 vasp.5.3.5 31Mar14 (build Feb 15 2017 00:18:04) complex                        
  
 executed on             LinuxIFC date 2017.08.19  10:22:33
 running on  432 total cores
 distrk:  each k-point on  108 cores,    4 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    9 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
 POTCAR:    PAW_PBE P 06Sep2000                   
 POTCAR:    PAW_PBE H 15Jun2001                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Ca_sv 06Sep2000               
   VRHFIN =Ca: 3s3p4s                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1006.0909 eV,   73.9456 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ca_sv 06Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   40.078; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  266.622; ENMIN  =  199.967 eV                                      
   RCLOC  =    1.808    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  420.852                                                            
   RMAX   =    2.359    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.392    radius for radial grids                                 
   RDEPT  =    1.987    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    7 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -3949.1705   2.0000                                         
     2  0  0.50      -414.3434   2.0000                                         
     2  1  1.50      -334.7047   6.0000                                         
     3  0  0.50       -47.0896   2.0000                                         
     4  0  0.50        -3.7663   2.0000                                         
     3  1  1.50       -28.0061   6.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -47.0896403     23  2.300                                             
     0     -3.7663320     23  2.300                                             
     1    -28.0060855     23  2.300                                             
     1      6.8029130     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     2      0.4464412     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE P 06Sep2000                   
   VRHFIN =P : s2p3                                                             
   LEXCH  = PE                                                                  
   EATOM  =   176.0430 eV,   12.9388 Ry                                         
                                                                                
   TITEL  = PAW_PBE P 06Sep2000                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.330; RWIGS  =    1.233    wigner-seitz radius (au A)           
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  342.924                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.935    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.931    radius for radial grids                                 
   RDEPT  =    1.794    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -2084.0982   2.0000                                         
     2  0  0.50      -173.9859   2.0000                                         
     2  1  1.50      -124.4865   6.0000                                         
     3  0  0.50       -13.9692   2.0000                                         
     3  1  0.50        -5.5067   3.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.9691527     23  1.900                                             
     0    -11.7794650     23  1.900                                             
     1     -5.5066937     23  1.900                                             
     1     -0.2556953     23  1.900                                             
     2     -5.4423304     23  1.900                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 24.76
 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry 
 Optimized for a Real-space Cutoff    1.51 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.150    20.381    0.17E-03    0.18E-03    0.41E-06
   0      9    10.150    15.268    0.18E-03    0.20E-03    0.43E-06
   1      9    10.150     5.964    0.16E-03    0.20E-03    0.36E-06
   1      9    10.150     5.382    0.13E-03    0.16E-03    0.33E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 16.25
 optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry 
 Optimized for a Real-space Cutoff    1.75 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     11    10.239    11.817    0.28E-04    0.65E-05    0.58E-07
   0     11    10.239     8.461    0.43E-04    0.12E-04    0.11E-06
   1     10    10.239     3.957    0.25E-05    0.17E-05    0.39E-07
   1     10    10.239     4.314    0.27E-04    0.34E-04    0.18E-06
   2     10    10.239    14.565    0.18E-03    0.36E-03    0.10E-05
   2     10    10.239    14.552    0.17E-03    0.34E-03    0.99E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry 
 Optimized for a Real-space Cutoff    1.42 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    10.119   160.924    0.43E-04    0.90E-04    0.64E-07
   0      9    10.119   130.086    0.42E-04    0.89E-04    0.63E-07
   1      8    10.119    74.434    0.15E-03    0.16E-03    0.23E-06
   1      8    10.119    49.120    0.15E-03    0.15E-03    0.22E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 34.20
 optimisation between [QCUT,QGAM] = [  9.92, 20.18] = [ 27.55,114.04] Ry 
 Optimized for a Real-space Cutoff    1.34 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      8     9.919    19.460    0.16E-03    0.20E-03    0.36E-06
   0      8     9.919    12.209    0.16E-03    0.20E-03    0.35E-06
   1      8     9.919     4.655    0.19E-03    0.46E-03    0.40E-06
  PAW_PBE O 08Apr2002                   :
 energy of atom  1       EATOM= -432.3788
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Ca_sv 06Sep2000               :
 energy of atom  2       EATOM=-1006.0909
 kinetic energy error for atom=    0.0058 (will be added to EATOM!!)
  PAW_PBE P 06Sep2000                   :
 energy of atom  3       EATOM= -176.0430
 kinetic energy error for atom=    0.0023 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  4       EATOM=  -12.4884
 kinetic energy error for atom=    0.0098 (will be added to EATOM!!)
 
 
 POSCAR: Ca5 H O13 P3                            
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.1, (03/28/14)

 CHAIN: initializing optimizer
 
 OPT: Using VASP QUASI-newton optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ca5 H O13 P3                            
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.340  0.085  0.021- 109 1.55  90 2.37  79 2.47
   2  0.313  0.076  0.357- 110 1.55  88 2.42  80 2.43
   3  0.338  0.084  0.687- 111 1.56  89 2.33  81 2.48
   4  0.653  0.913  0.309- 112 1.56  86 2.32  82 2.55
   5  0.660  0.915  0.640- 113 1.55  87 2.39  83 2.43
   6  0.654  0.913  0.975- 114 1.55  85 2.34  84 2.51
   7  0.922  0.257  0.021- 115 1.55  96 2.36  85 2.46
   8  0.930  0.246  0.358- 116 1.55  94 2.42  86 2.44
   9  0.917  0.255  0.688- 117 1.56  95 2.32  87 2.48
  10  0.095  0.740  0.307- 118 1.56  92 2.27  88 2.54
  11  0.078  0.745  0.639- 119 1.55  93 2.38  89 2.46
  12  0.089  0.742  0.974- 120 1.55  91 2.33  90 2.50
  13  0.745  0.662  0.020- 121 1.55  84 2.36  91 2.47
  14  0.753  0.668  0.353- 122 1.55  82 2.41
  15  0.742  0.658  0.688- 123 1.56  83 2.30  93 2.49
  16  0.269  0.360  0.310- 124 1.56  80 2.31
  17  0.256  0.340  0.640- 125 1.55  81 2.39  95 2.49
  18  0.262  0.349  0.975- 126 1.55  79 2.34  96 2.52
  19  0.666  0.923  0.188- 112 1.55  85 2.39  82 2.45
  20  0.646  0.912  0.519- 113 1.56  86 2.34
  21  0.662  0.919  0.854- 114 1.55  87 2.34  84 2.48
  22  0.353  0.091  0.141- 109 1.55  88 2.32  79 2.54
  23  0.349  0.091  0.476- 110 1.55  89 2.37
  24  0.347  0.086  0.808- 111 1.55  90 2.36  81 2.50
  25  0.088  0.746  0.186- 118 1.55  91 2.39  88 2.47
  26  0.089  0.739  0.518- 119 1.56  92 2.32  89 2.55
  27  0.084  0.744  0.854- 120 1.55  93 2.35  90 2.49
  28  0.913  0.263  0.142- 115 1.56  94 2.33  85 2.53
  29  0.909  0.260  0.477- 116 1.55  95 2.36  86 2.55
  30  0.911  0.261  0.808- 117 1.55  96 2.36  87 2.51
  31  0.255  0.332  0.189- 124 1.55  79 2.40  94 2.44
  32  0.256  0.341  0.520- 125 1.56  80 2.32  95 2.53
  33  0.256  0.340  0.854- 126 1.55  81 2.35  96 2.48
  34  0.744  0.655  0.141- 121 1.55  82 2.32  91 2.52
  35  0.754  0.677  0.473- 122 1.57  83 2.42
  36  0.740  0.653  0.808- 123 1.55  84 2.36  93 2.51
  37  0.158  0.488  0.082- 115 1.55 106 2.39  99 2.45
  38  0.156  0.489  0.417- 116 1.55 107 2.43  97 2.51
  39  0.155  0.486  0.748- 117 1.55  98 2.39 108 2.43
  40  0.849  0.516  0.247- 118 1.55 100 2.36 103 2.46
  41  0.844  0.513  0.578- 119 1.55 104 2.41 101 2.47
  42  0.847  0.514  0.914- 120 1.55 102 2.40 105 2.43
  43  0.516  0.671  0.081- 121 1.55 106 2.39  99 2.45
  44  0.517  0.673  0.413- 122 1.55  97 2.44 107 2.49
  45  0.513  0.668  0.748- 123 1.55  98 2.40 108 2.43
  46  0.490  0.334  0.249- 124 1.55 100 2.34 103 2.49
  47  0.487  0.333  0.580- 125 1.55 104 2.43 101 2.43
  48  0.488  0.333  0.914- 126 1.55 102 2.41 105 2.43
  49  0.335  0.848  0.080- 109 1.55 106 2.38  99 2.44
  50  0.330  0.848  0.414- 110 1.55 107 2.45  97 2.50
  51  0.330  0.845  0.747- 111 1.55  98 2.40 108 2.43
  52  0.674  0.159  0.250- 112 1.55 100 2.39 103 2.48
  53  0.666  0.154  0.581- 113 1.55 104 2.39 101 2.44
  54  0.669  0.156  0.915- 114 1.55 102 2.41 105 2.42
  55  0.591  0.127  0.078- 109 1.56  85 2.37 102 2.45 103 2.46
  56  0.579  0.129  0.407- 110 1.57  86 2.31 100 2.43 104 2.49
  57  0.587  0.124  0.745- 111 1.56  87 2.37 101 2.43 105 2.50
  58  0.415  0.881  0.246- 112 1.56  88 2.37  97 2.47 106 2.48
  59  0.409  0.874  0.584- 113 1.56  89 2.34 107 2.45  98 2.45
  60  0.413  0.877  0.913- 114 1.56  90 2.37 108 2.44  99 2.47
  61  0.878  0.466  0.078- 115 1.56  91 2.37 102 2.45 103 2.47
  62  0.875  0.457  0.409- 116 1.57  92 2.30 100 2.39 104 2.55
  63  0.876  0.465  0.745- 117 1.56  93 2.37 101 2.43 105 2.50
  64  0.127  0.535  0.244- 118 1.56  94 2.36 106 2.46  97 2.47
  65  0.124  0.537  0.583- 119 1.56  95 2.34  98 2.45 107 2.49
  66  0.126  0.537  0.913- 120 1.56  96 2.37 108 2.43  99 2.47
  67  0.538  0.414  0.080- 121 1.56  79 2.37 102 2.46 103 2.46
  68  0.548  0.423  0.416- 122 1.56  80 2.34 104 2.46 100 2.49
  69  0.535  0.411  0.747- 123 1.56  81 2.37 101 2.43 105 2.49
  70  0.467  0.591  0.243- 124 1.56  82 2.37 106 2.45  97 2.47
  71  0.462  0.587  0.580- 125 1.56  83 2.35 107 2.43  98 2.48
  72  0.465  0.590  0.912- 126 1.56  84 2.37 108 2.44  99 2.47
  73  0.002  0.002  0.092- 130 0.98  79 2.40  91 2.41  85 2.41
  74  0.969  0.969  0.450- 133 1.04  86 2.56
  75  0.999  1.000  0.759- 132 0.98  87 2.40  93 2.40  81 2.40
  76  0.002  0.001  0.258- 127 0.98  88 2.39  82 2.40  94 2.40
  77  0.998  0.000  0.585- 128 0.98 131 1.01  83 2.43  95 2.43  89 2.44
  78  0.001  0.001  0.925- 129 0.98  96 2.40  90 2.40  84 2.41
  79  0.252  0.252  0.079-  18 2.34  67 2.37  31 2.40  73 2.40   1 2.47  22 2.54
  80  0.265  0.270  0.414-  16 2.31  32 2.32  68 2.34   2 2.43 110 3.06
  81  0.249  0.250  0.748-  33 2.35  69 2.37  17 2.39  75 2.40   3 2.48  24 2.50
  82  0.752  0.753  0.244-  34 2.32  70 2.37  76 2.40  14 2.41  19 2.45   4 2.55
  83  0.745  0.745  0.584-  15 2.30  71 2.35  35 2.42  77 2.43   5 2.43
  84  0.750  0.751  0.914-  36 2.36  13 2.36  72 2.37  78 2.41  21 2.48   6 2.51
  85  0.752  0.002  0.079-   6 2.34  55 2.37  19 2.39  73 2.41   7 2.46  28 2.53
  86  0.731  0.002  0.413-  56 2.31   4 2.32  20 2.34   8 2.44  29 2.55  74 2.56 116 3.05
  87  0.750  0.001  0.748-  21 2.34  57 2.37   5 2.39  75 2.40   9 2.48  30 2.51
  88  0.252  0.003  0.244-  22 2.32  58 2.37  76 2.39   2 2.42  25 2.47  10 2.54
  89  0.253  0.000  0.582-   3 2.33  59 2.34  23 2.37  77 2.44  11 2.46  26 2.55
  90  0.252  0.001  0.913-  24 2.36  60 2.37   1 2.37  78 2.40  27 2.49  12 2.50
  91  0.002  0.751  0.079-  12 2.33  61 2.37  25 2.39  73 2.41  13 2.47  34 2.52
  92  0.021  0.735  0.411-  10 2.27  62 2.30  26 2.32
  93  1.000  0.750  0.748-  27 2.35  63 2.37  11 2.38  75 2.40  15 2.49  36 2.51
  94  0.001  0.250  0.245-  28 2.33  64 2.36  76 2.40   8 2.42  31 2.44
  95  0.998  0.255  0.583-   9 2.32  65 2.34  29 2.36  77 2.43  17 2.49  32 2.53
  96  0.001  0.252  0.914-   7 2.36  30 2.36  66 2.37  78 2.40  33 2.48  18 2.52
  97  0.337  0.667  0.328-  44 2.44  58 2.47  64 2.47  70 2.47  50 2.50  38 2.51
  98  0.333  0.664  0.666-  39 2.39  45 2.40  51 2.40  65 2.45  59 2.45  71 2.48
  99  0.336  0.668  0.997-  49 2.44  43 2.45  37 2.45  72 2.47  66 2.47  60 2.47
 100  0.672  0.344  0.327-  46 2.34  40 2.36  62 2.39  52 2.39  56 2.43  68 2.49
 101  0.665  0.335  0.664-  63 2.43  47 2.43  57 2.43  69 2.43  53 2.44  41 2.47
 102  0.668  0.336  0.996-  42 2.40  48 2.41  54 2.41  55 2.45  61 2.45  67 2.46
 103  0.670  0.334  0.162-  55 2.46  40 2.46  67 2.46  61 2.47  52 2.48  46 2.49
 104  0.665  0.326  0.498-  53 2.39  41 2.41  47 2.43  68 2.46  56 2.49  62 2.55
 105  0.668  0.333  0.831-  54 2.42  48 2.43  42 2.43  69 2.49  63 2.50  57 2.50
 106  0.336  0.672  0.161-  49 2.38  43 2.39  37 2.39  70 2.45  64 2.46  58 2.48
 107  0.335  0.672  0.499-  38 2.43  71 2.43  50 2.45  59 2.45  44 2.49  65 2.49
 108  0.333  0.668  0.830-  45 2.43  39 2.43  51 2.43  66 2.43  60 2.44  72 2.44
 109  0.403  0.033  0.080-  49 1.55   1 1.55  22 1.55  55 1.56
 110  0.391  0.032  0.413-  23 1.55  50 1.55   2 1.55  56 1.57  80 3.06
 111  0.399  0.030  0.747-  24 1.55  51 1.55   3 1.56  57 1.56
 112  0.604  0.974  0.248-  19 1.55  52 1.55   4 1.56  58 1.56
 113  0.598  0.969  0.581-   5 1.55  53 1.55  20 1.56  59 1.56
 114  0.602  0.971  0.914-  54 1.55   6 1.55  21 1.55  60 1.56
 115  0.972  0.371  0.081-  37 1.55   7 1.55  28 1.56  61 1.56
 116  0.972  0.365  0.415-  38 1.55   8 1.55  29 1.55  62 1.57  86 3.05
 117  0.969  0.369  0.747-  30 1.55  39 1.55   9 1.56  63 1.56
 118  0.035  0.631  0.245-  40 1.55  25 1.55  10 1.56  64 1.56
 119  0.029  0.631  0.580-  11 1.55  41 1.55  26 1.56  65 1.56
 120  0.032  0.632  0.914-  42 1.55  12 1.55  27 1.55  66 1.56
 121  0.633  0.603  0.080-  43 1.55  13 1.55  34 1.55  67 1.56
 122  0.639  0.611  0.413-  44 1.55  14 1.55  68 1.56  35 1.57
 123  0.630  0.599  0.748-  36 1.55  45 1.55  15 1.56  69 1.56
 124  0.372  0.402  0.247-  31 1.55  46 1.55  16 1.56  70 1.56
 125  0.367  0.398  0.580-  17 1.55  47 1.55  32 1.56  71 1.56
 126  0.370  0.401  0.914-  48 1.55  18 1.55  33 1.55  72 1.56
 127  0.002  0.999  0.305-  76 0.98
 128  0.004  0.006  0.632-  77 0.98
 129  0.001  0.001  0.972-  78 0.98
 130  0.002  0.001  0.139-  73 0.98
 131  0.081  0.081  0.554-  77 1.01
 132  0.999  0.999  0.806-  75 0.98
 133  0.876  0.853  0.461-  74 1.04
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      4 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.500000  0.500000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.052344  0.030221  0.000000      1.000000
  0.000000  0.060442  0.000000      1.000000
  0.052344  0.090663  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      4   k-points in BZ     NKDIM =      4   number of bands    NBANDS=    522
   number of dos      NEDOS =   1000   number of ions     NIONS =    133
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = 573440
   max r-space proj   IRMAX =   7891   max aug-charges    IRDMAX=  16896
   dimension x,y,z NGX =    64 NGY =   64 NGZ =  140
   dimension x,y,z NGXF=   128 NGYF=  128 NGZF=  280
   support grid    NGXF=   128 NGYF=  128 NGZF=  280
   ions per type =              78  30  18   7
 NGX,Y,Z   is equivalent  to a cutoff of  11.14, 11.14, 11.22 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  22.28, 22.28, 22.45 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    62 NGY =   62 NGZ =  135
 SYSTEM =  HAp                                     
 POSCAR =  Ca5 H O13 P3                            

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = acc       normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      1    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.  15.58 15.58 33.81*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  4; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      T    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =   -0.00025  -0.00025  -0.00025  -0.00025
 Ionic relaxation
   EDIFFG = -.1E-01   stopping-criterion for IOM
   NSW    =    500    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    500    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.209E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  16.00 40.08 30.97  1.00
  Ionic Valenz
   ZVAL   =   6.00 10.00  5.00  1.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     864.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.48E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.32        83.13
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.322625  2.499399 23.801171  1.749337
  Thomas-Fermi vector in A             =   2.452292
 
 Write flags
   LWAVE  =      F    write WAVECAR
   LCHARG =      F    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      T    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 quasi-Newton-method for relaxation of ions
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           90
 real space projection scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.05234420  0.03022094  0.00000000       0.250
   0.00000000  0.06044188  0.00000000       0.250
   0.05234420  0.09066282  0.00000000       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.50000000  0.00000000  0.00000000       0.250
   0.00000000  0.50000000  0.00000000       0.250
   0.50000000  0.50000000  0.00000000       0.250
 
 position of ions in fractional coordinates (direct lattice) 
   0.34016150  0.08506227  0.02066335
   0.31250019  0.07568676  0.35714211
   0.33798741  0.08368936  0.68724610
   0.65278277  0.91277321  0.30870625
   0.66030660  0.91481287  0.64010629
   0.65397019  0.91344615  0.97469830
   0.92163622  0.25684442  0.02120870
   0.93047776  0.24561555  0.35770976
   0.91664462  0.25497458  0.68787873
   0.09462269  0.73950819  0.30664710
   0.07775948  0.74545536  0.63892268
   0.08856228  0.74219221  0.97418088
   0.74514396  0.66223277  0.02041403
   0.75285530  0.66831794  0.35333935
   0.74207035  0.65764639  0.68777931
   0.26916647  0.36005901  0.30991826
   0.25635868  0.34049540  0.64044932
   0.26212650  0.34934917  0.97480461
   0.66631744  0.92336418  0.18808697
   0.64615896  0.91219332  0.51910044
   0.66222663  0.91879216  0.85407562
   0.35270541  0.09065471  0.14132231
   0.34855741  0.09115935  0.47613636
   0.34654213  0.08638085  0.80780796
   0.08752534  0.74573828  0.18624948
   0.08930256  0.73859724  0.51838368
   0.08444862  0.74367858  0.85352736
   0.91299883  0.26258570  0.14174491
   0.90885617  0.26004948  0.47671565
   0.91141588  0.26121536  0.80843092
   0.25495687  0.33203852  0.18934777
   0.25580195  0.34105662  0.51982064
   0.25646063  0.33960683  0.85414984
   0.74385966  0.65511453  0.14099467
   0.75373028  0.67704779  0.47286278
   0.74045941  0.65276428  0.80832266
   0.15762367  0.48826815  0.08165498
   0.15607190  0.48945201  0.41659015
   0.15460514  0.48612517  0.74761547
   0.84939567  0.51592185  0.24665258
   0.84377739  0.51292244  0.57786062
   0.84655164  0.51395173  0.91402054
   0.51617725  0.67085416  0.08131035
   0.51739124  0.67327060  0.41274574
   0.51340111  0.66822504  0.74780356
   0.48969581  0.33427070  0.24906689
   0.48710789  0.33270482  0.57974227
   0.48813576  0.33335236  0.91382123
   0.33523926  0.84797722  0.08026423
   0.33046643  0.84764364  0.41420489
   0.33037663  0.84463409  0.74655930
   0.67350338  0.15927807  0.24970601
   0.66562872  0.15359845  0.58113774
   0.66895964  0.15600643  0.91457006
   0.59146611  0.12717467  0.07807086
   0.57938856  0.12937753  0.40687656
   0.58741774  0.12381837  0.74493522
   0.41518875  0.88069772  0.24598271
   0.40926859  0.87433767  0.58390370
   0.41279329  0.87656906  0.91250378
   0.87832726  0.46581327  0.07822687
   0.87529771  0.45662769  0.40871790
   0.87589107  0.46464428  0.74479453
   0.12721573  0.53520213  0.24410252
   0.12400893  0.53729762  0.58309541
   0.12594179  0.53716990  0.91284092
   0.53797600  0.41372904  0.07961759
   0.54773654  0.42282823  0.41555744
   0.53473818  0.41072191  0.74653443
   0.46706407  0.59079504  0.24279486
   0.46164475  0.58679802  0.58004270
   0.46497611  0.58966296  0.91199702
   0.00243357  0.00183872  0.09210710
   0.96891887  0.96915550  0.44966271
   0.99900988  0.99979522  0.75895318
   0.00228092  0.00085135  0.25784912
   0.99771395  0.00028731  0.58452275
   0.00130926  0.00121627  0.92469671
   0.25218355  0.25231163  0.07949254
   0.26485176  0.27042100  0.41368282
   0.24945925  0.24964461  0.74821162
   0.75212798  0.75278871  0.24411174
   0.74461618  0.74529219  0.58446267
   0.75049305  0.75078114  0.91352562
   0.75205918  0.00207456  0.07920385
   0.73092860  0.00246089  0.41348215
   0.74964888  0.00067956  0.74807772
   0.25205026  0.00254862  0.24442970
   0.25273368  0.00021419  0.58185258
   0.25168893  0.00105119  0.91347933
   0.00207227  0.75146846  0.07859825
   0.02083980  0.73511939  0.41082937
   0.99999286  0.75028748  0.74766176
   0.00117614  0.25009886  0.24528699
   0.99823242  0.25514891  0.58251239
   0.00122866  0.25166124  0.91375218
   0.33668208  0.66716623  0.32808056
   0.33267583  0.66404108  0.66635674
   0.33573073  0.66761055  0.99679419
   0.67150552  0.34369455  0.32720541
   0.66537283  0.33453405  0.66396938
   0.66793156  0.33611679  0.99566173
   0.66973681  0.33403831  0.16227329
   0.66512357  0.32594633  0.49794088
   0.66781824  0.33310574  0.83116775
   0.33641081  0.67234789  0.16111693
   0.33544219  0.67157518  0.49880209
   0.33292821  0.66776319  0.83040840
   0.40266368  0.03301669  0.07987755
   0.39091465  0.03179430  0.41342434
   0.39861930  0.03001475  0.74687217
   0.60393961  0.97373136  0.24778179
   0.59796515  0.96850670  0.58148752
   0.60163478  0.97095970  0.91401673
   0.97233820  0.37103777  0.08051990
   0.97243649  0.36507068  0.41485070
   0.96931346  0.36938661  0.74742166
   0.03469403  0.63128275  0.24534032
   0.02905010  0.63106887  0.57999366
   0.03155375  0.63165492  0.91370228
   0.63309210  0.60254303  0.08045762
   0.63901419  0.61120716  0.41263849
   0.62987843  0.59937763  0.74809338
   0.37238627  0.40229817  0.24720522
   0.36749850  0.39769327  0.58031812
   0.37049988  0.40080438  0.91370685
   0.00170238  0.99900258  0.30492480
   0.00354697  0.00602621  0.63165629
   0.00148973  0.00124438  0.97189139
   0.00208082  0.00120650  0.13927295
   0.08050253  0.08114847  0.55382895
   0.99908598  0.99943724  0.80618049
   0.87625594  0.85308642  0.46084893
 
 position of ions in cartesian coordinates  (Angst):
   2.84301183  0.70366995  0.42844532
   2.62356480  0.62611189  7.40518113
   2.82880170  0.69231270 14.24973897
   1.87600683  7.55083439  6.40088525
   1.93813410  7.56770731 13.27231608
   1.88413525  7.55640122 20.20993102
   7.57690434  2.12472238  0.43975286
   7.71499008  2.03183254  7.41695110
   7.53815429  2.10925433 14.26285626
  -2.62809822  6.11751507  6.35818969
  -2.81758238  6.16671246 13.24777463
  -2.69880729  6.13971835 20.19920259
   3.95485615  5.47826106  0.42327570
   3.99945283  5.52860012  7.32633249
   3.94740145  5.44032068 14.26079475
   0.85145019  2.97855582  6.42601578
   0.82254552  2.81671763 13.27942880
   0.83535434  2.88995966 20.21213530
   1.95470887  7.63844717  3.89989875
   1.81550485  7.54603727 10.76331436
   1.93746915  7.60062555 17.70887405
   2.93612333  0.74993293  2.93025457
   2.89409068  0.75410754  9.87247341
   2.89766299  0.71457781 16.74953485
  -2.72564857  6.16905288  3.86179917
  -2.67456614  6.10997926 10.74845250
  -2.74520059  6.15201420 17.69750609
   7.46697778  2.17221664  2.93901701
   7.43951970  2.15123596  9.88448470
   7.45840212  2.16088058 16.76245171
   0.84954595  2.74675879  3.92604084
   0.81454714  2.82136020 10.77824738
   0.82776333  2.80936695 17.71041291
   3.97658561  5.41937608  2.92346119
   3.96611629  5.60081703  9.80459712
   3.95533083  5.39993386 16.76020690
  -0.82636095  4.03915441  1.69307931
  -0.84683788  4.04894779  8.63780955
  -0.84495939  4.02142681 15.50147069
   5.64947718  4.26791713  5.11423030
   5.61013592  4.24310476 11.98168013
   5.63172004  4.25161948 18.95180493
   1.72655395  5.54958074  1.68593364
   1.72660900  5.56957057  8.55809732
   1.71259268  5.52783160 15.50537057
   3.08114795  2.76522431  5.16428995
   3.06390656  2.75227074 12.02069530
   3.07063220  2.75762743 18.94767233
  -0.84774769  7.01481539  1.66424277
  -0.89174535  7.01205588  8.58835229
  -0.87822920  6.98715959 15.47957150
   5.67268508  1.31761353  5.17754179
   5.62459145  1.27062940 12.04962984
   5.64490824  1.29054915 18.96319908
   5.04238066  1.05204105  1.61876424
   4.91649299  1.07026400  8.43640254
   5.01973997  1.02427636 15.44589687
  -0.24033331  7.28549278  5.10034088
  -0.26650747  7.23287979 12.10698075
  -0.24349626  7.25133876 18.92035559
   6.16515874  3.85339845  1.62199905
   6.18009106  3.77741155  8.47458187
   6.14747109  3.84372806 15.44297975
  -1.34098265  4.42741153  5.06135603
  -1.38162272  4.44474628 12.09022121
  -1.36254974  4.44368969 18.92734618
   3.16282863  3.42253629  1.65083497
   3.21260440  3.49780855  8.61639668
   3.14626275  3.39766010 15.47905585
   1.63978573  4.88729886  5.03424238
   1.60710956  4.85423393 12.02692462
   1.62524812  4.87793384 18.90984832
   0.01446401  0.01521061  1.90979940
   4.62650213  8.01725177  9.32355418
   4.76759844  8.27071613 15.73655292
   0.01772156  0.00704271  5.34638561
   9.52894748  0.00237678 12.11981643
   0.00669724  0.01006151 19.17317051
   1.20383665  2.08722526  1.64824213
   1.23835362  2.23703343  8.57752735
   1.19055161  2.06516262 15.51383158
   3.58906637  6.22737697  5.06154722
   3.55311648  6.16536268 12.11857079
   3.58303756  6.21076954 18.94154299
   7.17387865  0.01716164  1.64225631
   6.97019093  0.02035748  8.57336659
   7.15751769  0.00562163 15.51105519
   2.39545108  0.02108323  5.06813987
   2.41312866  0.00177188 12.06445169
   2.39915149  0.00869586 18.94058329
  -3.56927753  6.21645529  1.62969938
  -3.31192269  6.08120909  8.51836224
   5.96865653  6.20668578 15.50243044
  -1.18325709  2.06892037  5.08591554
   8.31666111  2.11069644 12.07813254
  -1.19021742  2.08184497 18.94624062
   0.02960180  5.51907271  6.80260292
   0.00625949  5.49322013 13.81660753
   0.01839222  5.52274829 20.66807938
   4.77281369  2.84318232  6.78445706
   4.75798460  2.76740284 13.76710662
   4.77486669  2.78049594 20.64459846
   4.80203774  2.76330188  3.36466367
   4.79661918  2.69636176 10.32458023
   4.78816517  2.75558734 17.23388966
   0.00226263  5.56193748  3.34068719
  -0.00329931  5.55554535 10.34243705
  -0.00910684  5.52401099 17.21814492
   3.68861617  0.27312762  1.65622499
   3.58222583  0.26301549  8.57216794
   3.66432115  0.24829430 15.48605864
   1.11830847  8.05510516  5.13764394
   1.08619287  8.01188468 12.05688239
   1.10953006  8.03217687 18.95172603
   7.51582122  3.06937662  1.66954397
   7.54525932  3.02001442  8.60174286
   7.49481451  3.05571756 15.49745210
  -2.68365295  5.22222981  5.08702130
  -2.73654319  5.22046055 12.02590783
  -2.71542695  5.22530860 18.94520605
   3.16960210  4.98448306  1.66825261
   3.18479037  5.05615628  8.55587358
   3.15402292  4.95829755 15.51137993
   1.63568433  3.32797547  5.12568906
   1.61098896  3.28988188 12.03263530
   1.62479977  3.31561825 18.94530086
  -4.75505312  8.26415911  6.32247860
   0.00509958  0.04985131 13.09710927
   0.00828688  0.01029401 20.15173100
   0.01411396  0.00998070  2.88776200
   0.38140134  0.67129345 11.48339425
   4.77003513  8.26775477 16.71578997
   4.29572634  7.05708077  9.55549539
 


--------------------------------------------------------------------------------------------------------


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   29731
 k-point  2 :   0.5000 0.0000 0.0000  plane waves:   29726
 k-point  3 :   0.0000 0.5000 0.0000  plane waves:   29726
 k-point  4 :   0.5000 0.5000 0.0000  plane waves:   29726

 maximum and minimum number of plane-waves per node :      2494     2440

 maximum number of plane-waves:     29731
 maximum index in each direction: 
   IXMAX=   15   IYMAX=   15   IZMAX=   33
   IXMIN=  -16   IYMIN=  -16   IZMIN=  -33

 NGX is ok and might be reduce to  64
 NGY is ok and might be reduce to  64
 NGZ is ok and might be reduce to 134

 real space projection operators:
  total allocation   :      61464.70 KBytes
  max/ min on nodes  :       5763.30       4794.80


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node    75911. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24949. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
     INWAV:  cpu time    0.00: real time    0.00
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 31   NGY = 31   NGZ = 67
  (NGX  =128   NGY  =128   NGZ  =280)
  gives a total of  64387 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     865.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for non-local projection operator          945
 Maximum index for augmentation-charges          705 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.150
 Maximum number of real-space cells 4x 4x 2
 Maximum number of reciprocal cells 2x 2x 4

 FEWALD executed in parallel
    FEWALD:  cpu time    0.02: real time    0.03


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.55
       DOS:  cpu time    0.00: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8234206E+04  (-0.3897297E+05)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -16165.87232246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11079337
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.05094740
  eigenvalues    EBANDS =      -247.93893163
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      8234.20552625 eV

  energy without entropy =     8234.25647365  energy(sigma->0) =     8234.23099995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


     EDDAV:  cpu time    1.77: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  4941
 total energy-change (2. order) :-0.8462757E+04  (-0.8205228E+04)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -16165.87232246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11079337
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8710.74652726
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -228.55112198 eV

  energy without entropy =     -228.55112198  energy(sigma->0) =     -228.55112198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


     EDDAV:  cpu time    1.76: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  5031
 total energy-change (2. order) :-0.7718362E+03  (-0.7683365E+03)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -16165.87232246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11079337
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9482.58270951
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.38730423 eV

  energy without entropy =    -1000.38730423  energy(sigma->0) =    -1000.38730423


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


     EDDAV:  cpu time    2.02: real time    2.03
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.02: real time    2.03

 eigenvalue-minimisations  :  6030
 total energy-change (2. order) :-0.4144785E+02  (-0.4136834E+02)
 number of electron     865.0000000 magnetization 
 augmentation part      865.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -16165.87232246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11079337
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9524.03055730
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1041.83515202 eV

  energy without entropy =    -1041.83515202  energy(sigma->0) =    -1041.83515202


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


     EDDAV:  cpu time    2.43: real time    2.44
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    2.48: real time    2.50

 eigenvalue-minimisations  :  7461
 total energy-change (2. order) :-0.3785697E+01  (-0.3784630E+01)
 number of electron     864.0000024 magnetization 
 augmentation part      135.4729433 magnetization 

 Broyden mixing:
  rms(total) = 0.10100E+02    rms(broyden)= 0.10096E+02
  rms(prec ) = 0.10450E+02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -16165.87232246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3549.11079337
  PAW double counting   =     51944.43327628   -51637.29938914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -9527.81625381
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =     -1045.62084853 eV

  energy without entropy =    -1045.62084853  energy(sigma->0) =    -1045.62084853


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.1050942E+03  (-0.5665638E+02)
 number of electron     864.0000027 magnetization 
 augmentation part      125.4400552 magnetization 

 Broyden mixing:
  rms(total) = 0.43641E+01    rms(broyden)= 0.43627E+01
  rms(prec ) = 0.44081E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2864
  1.2864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17217.36200875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3622.33140580
  PAW double counting   =     69474.42750618   -69319.86211083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8291.88444723
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.52660759 eV

  energy without entropy =     -940.52660759  energy(sigma->0) =     -940.52660759


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5821
 total energy-change (2. order) : 0.5701902E+00  (-0.3074560E+01)
 number of electron     864.0000027 magnetization 
 augmentation part      123.2382824 magnetization 

 Broyden mixing:
  rms(total) = 0.18725E+01    rms(broyden)= 0.18722E+01
  rms(prec ) = 0.19021E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6012
  1.1827  2.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17307.01831205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3629.91114392
  PAW double counting   =     86599.07036972   -86533.43772296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8120.30494330
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.95641743 eV

  energy without entropy =     -939.95641743  energy(sigma->0) =     -939.95641743


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4579
 total energy-change (2. order) : 0.1141118E+00  (-0.1224617E+01)
 number of electron     864.0000026 magnetization 
 augmentation part      123.9262624 magnetization 

 Broyden mixing:
  rms(total) = 0.38358E+00    rms(broyden)= 0.38342E+00
  rms(prec ) = 0.41199E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5306
  2.3341  1.1288  1.1288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17226.76322992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3625.06559785
  PAW double counting   =     99523.11892802   -99516.50607869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8136.58057014
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.84230565 eV

  energy without entropy =     -939.84230565  energy(sigma->0) =     -939.84230565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5050
 total energy-change (2. order) : 0.3588433E+00  (-0.2305876E+00)
 number of electron     864.0000026 magnetization 
 augmentation part      123.2792071 magnetization 

 Broyden mixing:
  rms(total) = 0.11230E+00    rms(broyden)= 0.11217E+00
  rms(prec ) = 0.11657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5378
  2.1960  1.0719  1.0719  1.8114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17308.24890491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.01266435
  PAW double counting   =    102187.43230612  -102192.94122428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8048.56135090
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.48346237 eV

  energy without entropy =     -939.48346237  energy(sigma->0) =     -939.48346237


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  7215
 total energy-change (2. order) :-0.4587899E-01  (-0.4024799E-01)
 number of electron     864.0000026 magnetization 
 augmentation part      123.0276679 magnetization 

 Broyden mixing:
  rms(total) = 0.80636E-01    rms(broyden)= 0.80607E-01
  rms(prec ) = 0.84019E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6531
  2.5094  2.5094  1.0878  1.0795  1.0795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17315.23295881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.38244039
  PAW double counting   =    101877.33504387  -101880.42144894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8044.41546511
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.52934136 eV

  energy without entropy =     -939.52934136  energy(sigma->0) =     -939.52934136


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  6812
 total energy-change (2. order) :-0.1385425E-01  (-0.1329330E-01)
 number of electron     864.0000026 magnetization 
 augmentation part      123.0087702 magnetization 

 Broyden mixing:
  rms(total) = 0.19692E-01    rms(broyden)= 0.19664E-01
  rms(prec ) = 0.20916E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5893
  2.5901  2.5901  1.3606  1.0471  1.0471  0.9010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17315.99339668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.28537902
  PAW double counting   =    101651.68049775  -101651.86792891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8046.47079402
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54319561 eV

  energy without entropy =     -939.54319561  energy(sigma->0) =     -939.54319561


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.30: real time    1.30
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  7467
 total energy-change (2. order) :-0.4670563E-02  (-0.4711583E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.9526387 magnetization 

 Broyden mixing:
  rms(total) = 0.20512E-01    rms(broyden)= 0.20505E-01
  rms(prec ) = 0.21395E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7299
  2.9220  2.9220  2.4506  1.0370  1.0370  0.9160  0.8248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17317.59974178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.34845298
  PAW double counting   =    101653.35194483  -101652.37780301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8046.09376642
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54786617 eV

  energy without entropy =     -939.54786617  energy(sigma->0) =     -939.54786617


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.28: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  7379
 total energy-change (2. order) :-0.6389510E-03  (-0.1226916E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.9056600 magnetization 

 Broyden mixing:
  rms(total) = 0.29395E-02    rms(broyden)= 0.29231E-02
  rms(prec ) = 0.31067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6422
  3.0901  2.7290  2.4826  1.0308  1.0308  0.9870  0.9870  0.8003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.39432776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62866519
  PAW double counting   =    101776.69376177  -101774.03592423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.26372734
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54850512 eV

  energy without entropy =     -939.54850512  energy(sigma->0) =     -939.54850512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.29: real time    1.29
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  7505
 total energy-change (2. order) :-0.5118563E-03  (-0.5436229E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8885769 magnetization 

 Broyden mixing:
  rms(total) = 0.31257E-02    rms(broyden)= 0.31219E-02
  rms(prec ) = 0.32227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6769
  3.8360  2.8432  2.3766  1.3887  1.0433  1.0433  0.9141  0.9141  0.7330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.49858344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.62871611
  PAW double counting   =    101764.21658125  -101761.33240048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.38637766
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54901698 eV

  energy without entropy =     -939.54901698  energy(sigma->0) =     -939.54901698


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.30: real time    1.33
    ORTHCH:  cpu time    0.15: real time    0.16
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.06: real time    0.07
    MIXING:  cpu time    0.01: real time    0.01
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.85

 eigenvalue-minimisations  :  7484
 total energy-change (2. order) :-0.9737919E-04  (-0.1071043E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8819362 magnetization 

 Broyden mixing:
  rms(total) = 0.10423E-02    rms(broyden)= 0.10399E-02
  rms(prec ) = 0.10914E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6569
  3.7789  2.7518  2.2915  2.0984  1.0360  1.0360  1.0296  0.8986  0.8986  0.7492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.86695542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63988813
  PAW double counting   =    101766.45700042  -101763.07049087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.53160385
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54911436 eV

  energy without entropy =     -939.54911436  energy(sigma->0) =     -939.54911436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07
    SETDIJ:  cpu time    0.03: real time    0.03
    EDDIAG:  cpu time    0.35: real time    0.36
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.85: real time    1.87

 eigenvalue-minimisations  :  7271
 total energy-change (2. order) :-0.3427558E-04  (-0.4290190E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8773956 magnetization 

 Broyden mixing:
  rms(total) = 0.10305E-02    rms(broyden)= 0.10295E-02
  rms(prec ) = 0.10665E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7162
  4.1076  2.9970  2.3980  2.3544  1.5901  1.0358  1.0358  0.9510  0.9510  0.8105
  0.6474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.83355164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.63898639
  PAW double counting   =    101767.67512644  -101764.29073478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.56202228
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54914863 eV

  energy without entropy =     -939.54914863  energy(sigma->0) =     -939.54914863


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.19: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  6905
 total energy-change (2. order) :-0.1281721E-04  (-0.1120054E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8753760 magnetization 

 Broyden mixing:
  rms(total) = 0.35180E-03    rms(broyden)= 0.35120E-03
  rms(prec ) = 0.36500E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7257
  4.5992  2.9097  2.5965  2.4443  1.7938  1.0378  1.0378  0.9917  0.9208  0.9208
  0.7996  0.6566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.89850713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64135470
  PAW double counting   =    101771.75883086  -101768.27277045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.60111667
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54916145 eV

  energy without entropy =     -939.54916145  energy(sigma->0) =     -939.54916145


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.62

 eigenvalue-minimisations  :  6870
 total energy-change (2. order) :-0.7105569E-05  (-0.5630853E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738409 magnetization 

 Broyden mixing:
  rms(total) = 0.23907E-03    rms(broyden)= 0.23864E-03
  rms(prec ) = 0.25391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6913
  4.7730  2.9212  2.7471  2.4203  1.9087  1.0292  1.0292  1.0317  1.0317  0.8733
  0.8733  0.7213  0.6269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.96411056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64490132
  PAW double counting   =    101771.77962070  -101768.24878036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.58384689
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54916856 eV

  energy without entropy =     -939.54916856  energy(sigma->0) =     -939.54916856


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  4529
 total energy-change (2. order) :-0.1355656E-05  (-0.5473539E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737164 magnetization 

 Broyden mixing:
  rms(total) = 0.15049E-03    rms(broyden)= 0.15038E-03
  rms(prec ) = 0.16336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6874
  4.9805  3.3332  2.7821  2.3978  1.9343  1.2183  1.0353  1.0353  0.9792  0.9792
  0.8124  0.7500  0.7500  0.6359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.97618964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64544079
  PAW double counting   =    101771.53127797  -101767.98689998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.58584629
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54916991 eV

  energy without entropy =     -939.54916991  energy(sigma->0) =     -939.54916991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5639
 total energy-change (2. order) :-0.1384935E-05  (-0.1409004E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736608 magnetization 

 Broyden mixing:
  rms(total) = 0.90400E-04    rms(broyden)= 0.90174E-04
  rms(prec ) = 0.95933E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6953
  5.2261  3.6106  2.8435  2.4073  2.0270  1.4491  1.0273  1.0273  0.9934  0.9934
  0.9499  0.7804  0.6308  0.7313  0.7313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.95369324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64400706
  PAW double counting   =    101771.23723406  -101767.69312365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.60664277
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54917130 eV

  energy without entropy =     -939.54917130  energy(sigma->0) =     -939.54917130


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.99

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) :-0.1084118E-06  (-0.8888403E-07)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736608 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49527.24535324
  -Hartree energ DENC   =    -17322.96382087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64472022
  PAW double counting   =    101771.19132801  -101767.64428792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.60015807
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.54917141 eV

  energy without entropy =     -939.54917141  energy(sigma->0) =     -939.54917141


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2500       2 -71.3232       3 -71.9108       4 -71.0704       5 -72.0633
       6 -71.3137       7 -71.2321       8 -71.2638       9 -71.9217      10 -71.1548
      11 -71.9977      12 -71.3166      13 -71.2528      14 -71.1789      15 -71.9340
      16 -71.1742      17 -72.2267      18 -71.3037      19 -71.1584      20 -71.6171
      21 -71.4838      22 -71.1387      23 -71.5086      24 -71.6459      25 -71.2005
      26 -71.6453      27 -71.4841      28 -71.1247      29 -71.4540      30 -71.6661
      31 -71.1699      32 -72.2222      33 -71.4861      34 -71.1359      35 -71.4533
      36 -71.6681      37 -71.4161      38 -71.6988      39 -71.9930      40 -71.4093
      41 -72.0158      42 -71.6202      43 -71.4229      44 -71.5925      45 -71.9979
      46 -71.4238      47 -72.1665      48 -71.6202      49 -71.4275      50 -71.6958
      51 -71.9683      52 -71.3815      53 -72.0745      54 -71.6214      55 -71.4026
      56 -71.6990      57 -71.9448      58 -71.3561      59 -72.0912      60 -71.6025
      61 -71.3888      62 -71.6460      63 -71.9568      64 -71.3761      65 -72.0863
      66 -71.6046      67 -71.4019      68 -71.7141      69 -71.9693      70 -71.3703
      71 -72.2119      72 -71.6000      73 -70.8439      74 -69.4991      75 -71.5367
      76 -70.7414      77 -75.5291      78 -71.0650      79 -44.2925      80 -44.7565
      81 -44.8809      82 -44.1750      83 -45.3627      84 -44.4799      85 -44.2810
      86 -44.1771      87 -44.8539      88 -44.2395      89 -45.5008      90 -44.4846
      91 -44.2703      92 -44.3509      93 -44.8634      94 -44.2447      95 -45.4913
      96 -44.4831      97 -44.6854      98 -45.2071      99 -44.6940     100 -44.5144
     101 -45.1748     102 -44.5884     103 -44.5965     104 -45.0116     105 -44.9776
     106 -44.4609     107 -45.0418     108 -44.8797     109 -86.2388     110 -86.4949
     111 -86.8053     112 -86.1754     113 -86.8797     114 -86.4405     115 -86.2288
     116 -86.4465     117 -86.8174     118 -86.2123     119 -86.8654     120 -86.4405
     121 -86.2382     122 -86.4146     123 -86.8227     124 -86.2208     125 -87.1217
     126 -86.4382     127 -35.4173     128 -39.3704     129 -35.7633     130 -35.5481
     131 -39.0850     132 -36.1997     133 -33.6398
 
 
 
 E-fermi :   3.1543     XC(G=0): -10.0064     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.6381      2.00000
      2     -36.6287      2.00000
      3     -36.4862      2.00000
      4     -36.3272      2.00000
      5     -36.2925      2.00000
      6     -36.1551      2.00000
      7     -36.1231      2.00000
      8     -36.0878      2.00000
      9     -36.0078      2.00000
     10     -35.9991      2.00000
     11     -35.9886      2.00000
     12     -35.9808      2.00000
     13     -35.8722      2.00000
     14     -35.8046      2.00000
     15     -35.7932      2.00000
     16     -35.7143      2.00000
     17     -35.7003      2.00000
     18     -35.6442      2.00000
     19     -35.6099      2.00000
     20     -35.6073      2.00000
     21     -35.6048      2.00000
     22     -35.5832      2.00000
     23     -35.4825      2.00000
     24     -35.4154      2.00000
     25     -35.4050      2.00000
     26     -35.3955      2.00000
     27     -35.3674      2.00000
     28     -35.3630      2.00000
     29     -35.3107      2.00000
     30     -35.3017      2.00000
     31     -20.3464      2.00000
     32     -18.8099      2.00000
     33     -18.6448      2.00000
     34     -18.6030      2.00000
     35     -18.5363      2.00000
     36     -18.4885      2.00000
     37     -18.4641      2.00000
     38     -18.1882      2.00000
     39     -18.1710      2.00000
     40     -18.1470      2.00000
     41     -18.1095      2.00000
     42     -18.1083      2.00000
     43     -18.0836      2.00000
     44     -17.9812      2.00000
     45     -17.9309      2.00000
     46     -17.9239      2.00000
     47     -17.9008      2.00000
     48     -17.8970      2.00000
     49     -17.8303      2.00000
     50     -17.8106      2.00000
     51     -17.7803      2.00000
     52     -17.7768      2.00000
     53     -17.7215      2.00000
     54     -17.6960      2.00000
     55     -17.6618      2.00000
     56     -17.6120      2.00000
     57     -17.5841      2.00000
     58     -17.5503      2.00000
     59     -17.5183      2.00000
     60     -17.4847      2.00000
     61     -17.4719      2.00000
     62     -17.4183      2.00000
     63     -17.4118      2.00000
     64     -17.3788      2.00000
     65     -17.3594      2.00000
     66     -17.3281      2.00000
     67     -17.3060      2.00000
     68     -17.2780      2.00000
     69     -17.2527      2.00000
     70     -17.2422      2.00000
     71     -17.2279      2.00000
     72     -17.2189      2.00000
     73     -17.1900      2.00000
     74     -17.1844      2.00000
     75     -17.1561      2.00000
     76     -17.1502      2.00000
     77     -17.1410      2.00000
     78     -17.1169      2.00000
     79     -17.1050      2.00000
     80     -17.0904      2.00000
     81     -17.0832      2.00000
     82     -17.0552      2.00000
     83     -17.0517      2.00000
     84     -17.0352      2.00000
     85     -17.0171      2.00000
     86     -17.0009      2.00000
     87     -16.9901      2.00000
     88     -16.9672      2.00000
     89     -16.9535      2.00000
     90     -16.9412      2.00000
     91     -16.9311      2.00000
     92     -16.9259      2.00000
     93     -16.9254      2.00000
     94     -16.9161      2.00000
     95     -16.8976      2.00000
     96     -16.8964      2.00000
     97     -16.8588      2.00000
     98     -16.8423      2.00000
     99     -16.8286      2.00000
    100     -16.8211      2.00000
    101     -16.8162      2.00000
    102     -16.7835      2.00000
    103     -16.7752      2.00000
    104     -16.7738      2.00000
    105     -16.7674      2.00000
    106     -16.7555      2.00000
    107     -16.7414      2.00000
    108     -16.7308      2.00000
    109     -16.7232      2.00000
    110     -16.7137      2.00000
    111     -16.6999      2.00000
    112     -16.6886      2.00000
    113     -16.6732      2.00000
    114     -16.6549      2.00000
    115     -16.6522      2.00000
    116     -16.6359      2.00000
    117     -16.6112      2.00000
    118     -16.5936      2.00000
    119     -16.5881      2.00000
    120     -16.5817      2.00000
    121     -16.5588      2.00000
    122     -16.5493      2.00000
    123     -16.5411      2.00000
    124     -16.5253      2.00000
    125     -16.5084      2.00000
    126     -16.4989      2.00000
    127     -16.4867      2.00000
    128     -16.4692      2.00000
    129     -16.4586      2.00000
    130     -16.4536      2.00000
    131     -16.4395      2.00000
    132     -16.4302      2.00000
    133     -16.3875      2.00000
    134     -16.3593      2.00000
    135     -16.3369      2.00000
    136     -16.3304      2.00000
    137     -16.3181      2.00000
    138     -16.2725      2.00000
    139     -16.2521      2.00000
    140     -15.8384      2.00000
    141     -15.7903      2.00000
    142     -15.7534      2.00000
    143     -15.7298      2.00000
    144     -15.6981      2.00000
    145     -15.6753      2.00000
    146     -15.6356      2.00000
    147     -15.5683      2.00000
    148     -15.5590      2.00000
    149     -15.5267      2.00000
    150     -15.4997      2.00000
    151     -15.4883      2.00000
    152     -15.4805      2.00000
    153     -15.3578      2.00000
    154     -15.3488      2.00000
    155     -15.3349      2.00000
    156     -15.3283      2.00000
    157     -15.3126      2.00000
    158     -15.2935      2.00000
    159     -15.2860      2.00000
    160     -15.2725      2.00000
    161     -15.2243      2.00000
    162     -15.2219      2.00000
    163     -15.2177      2.00000
    164     -15.2089      2.00000
    165     -15.1350      2.00000
    166     -15.1086      2.00000
    167     -15.1066      2.00000
    168     -15.1030      2.00000
    169     -15.0933      2.00000
    170     -15.0568      2.00000
    171     -15.0385      2.00000
    172     -15.0322      2.00000
    173     -15.0255      2.00000
    174     -15.0196      2.00000
    175     -15.0123      2.00000
    176     -14.9852      2.00000
    177     -14.9684      2.00000
    178     -14.9438      2.00000
    179     -14.9354      2.00000
    180     -14.9241      2.00000
    181     -14.9183      2.00000
    182     -14.8884      2.00000
    183     -14.8643      2.00000
    184     -14.8547      2.00000
    185     -14.8462      2.00000
    186     -14.8118      2.00000
    187     -14.7985      2.00000
    188     -14.7907      2.00000
    189     -14.7533      2.00000
    190     -14.7467      2.00000
    191     -14.7327      2.00000
    192     -14.6914      2.00000
    193     -14.6729      2.00000
    194     -14.6338      2.00000
    195     -14.6290      2.00000
    196     -14.4247      2.00000
    197     -14.3088      2.00000
    198     -12.8926      2.00000
    199      -8.7815      2.00000
    200      -5.6072      2.00000
    201      -5.3808      2.00000
    202      -5.2803      2.00000
    203      -5.2504      2.00000
    204      -5.1662      2.00000
    205      -5.1485      2.00000
    206      -5.0397      2.00000
    207      -4.9695      2.00000
    208      -4.8360      2.00000
    209      -4.8070      2.00000
    210      -4.7926      2.00000
    211      -4.7915      2.00000
    212      -4.7676      2.00000
    213      -4.6001      2.00000
    214      -4.5899      2.00000
    215      -4.5811      2.00000
    216      -4.5327      2.00000
    217      -4.5011      2.00000
    218      -3.8804      2.00000
    219      -3.4720      2.00000
    220      -3.4324      2.00000
    221      -3.3591      2.00000
    222      -3.2974      2.00000
    223      -3.2721      2.00000
    224      -3.2424      2.00000
    225      -3.2112      2.00000
    226      -3.1357      2.00000
    227      -3.0582      2.00000
    228      -3.0491      2.00000
    229      -3.0151      2.00000
    230      -2.9643      2.00000
    231      -2.9299      2.00000
    232      -2.9202      2.00000
    233      -2.9083      2.00000
    234      -2.9022      2.00000
    235      -2.8898      2.00000
    236      -2.8666      2.00000
    237      -2.8584      2.00000
    238      -2.8496      2.00000
    239      -2.8456      2.00000
    240      -2.8232      2.00000
    241      -2.7779      2.00000
    242      -2.7463      2.00000
    243      -2.7341      2.00000
    244      -2.7084      2.00000
    245      -2.7002      2.00000
    246      -2.6784      2.00000
    247      -2.6553      2.00000
    248      -2.6472      2.00000
    249      -2.6407      2.00000
    250      -2.6106      2.00000
    251      -2.6082      2.00000
    252      -2.5823      2.00000
    253      -2.5524      2.00000
    254      -2.5437      2.00000
    255      -2.5296      2.00000
    256      -2.4924      2.00000
    257      -2.4746      2.00000
    258      -2.4625      2.00000
    259      -2.4296      2.00000
    260      -2.4116      2.00000
    261      -2.3994      2.00000
    262      -2.3967      2.00000
    263      -2.3822      2.00000
    264      -2.3440      2.00000
    265      -2.3061      2.00000
    266      -2.2880      2.00000
    267      -2.2529      2.00000
    268      -2.2252      2.00000
    269      -2.2209      2.00000
    270      -2.2114      2.00000
    271      -2.1410      2.00000
    272      -2.1277      2.00000
    273      -2.1113      2.00000
    274      -2.1011      2.00000
    275      -2.0752      2.00000
    276      -1.9405      2.00000
    277      -1.5850      2.00000
    278      -1.4859      2.00000
    279      -1.4240      2.00000
    280      -1.2493      2.00000
    281      -1.1969      2.00000
    282      -1.1658      2.00000
    283      -1.1167      2.00000
    284      -1.0450      2.00000
    285      -1.0171      2.00000
    286      -0.9695      2.00000
    287      -0.9399      2.00000
    288      -0.8872      2.00000
    289      -0.8723      2.00000
    290      -0.8432      2.00000
    291      -0.8332      2.00000
    292      -0.7916      2.00000
    293      -0.7621      2.00000
    294      -0.7578      2.00000
    295      -0.7453      2.00000
    296      -0.7221      2.00000
    297      -0.7076      2.00000
    298      -0.6720      2.00000
    299      -0.6671      2.00000
    300      -0.6395      2.00000
    301      -0.6285      2.00000
    302      -0.6161      2.00000
    303      -0.6059      2.00000
    304      -0.5913      2.00000
    305      -0.5682      2.00000
    306      -0.4994      2.00000
    307      -0.4841      2.00000
    308      -0.4791      2.00000
    309      -0.4659      2.00000
    310      -0.4184      2.00000
    311      -0.3985      2.00000
    312      -0.3643      2.00000
    313      -0.3543      2.00000
    314      -0.3474      2.00000
    315      -0.3347      2.00000
    316      -0.3201      2.00000
    317      -0.3074      2.00000
    318      -0.2959      2.00000
    319      -0.2806      2.00000
    320      -0.2617      2.00000
    321      -0.2455      2.00000
    322      -0.2399      2.00000
    323      -0.2194      2.00000
    324      -0.1813      2.00000
    325      -0.1740      2.00000
    326      -0.1516      2.00000
    327      -0.1420      2.00000
    328      -0.1333      2.00000
    329      -0.1200      2.00000
    330      -0.1079      2.00000
    331      -0.0776      2.00000
    332      -0.0517      2.00000
    333      -0.0438      2.00000
    334      -0.0268      2.00000
    335      -0.0106      2.00000
    336      -0.0077      2.00000
    337       0.0124      2.00000
    338       0.0338      2.00000
    339       0.0362      2.00000
    340       0.0754      2.00000
    341       0.0995      2.00000
    342       0.1146      2.00000
    343       0.1597      2.00000
    344       0.1897      2.00000
    345       0.2162      2.00000
    346       0.2423      2.00000
    347       0.2533      2.00000
    348       0.2621      2.00000
    349       0.2796      2.00000
    350       0.2988      2.00000
    351       0.3096      2.00000
    352       0.3293      2.00000
    353       0.3373      2.00000
    354       0.3631      2.00000
    355       0.3938      2.00000
    356       0.4024      2.00000
    357       0.4242      2.00000
    358       0.4415      2.00000
    359       0.4965      2.00000
    360       0.5098      2.00000
    361       0.5122      2.00000
    362       0.5585      2.00000
    363       0.5806      2.00000
    364       0.6225      2.00000
    365       0.6366      2.00000
    366       0.6662      2.00000
    367       0.6909      2.00000
    368       0.7121      2.00000
    369       0.7206      2.00000
    370       0.7372      2.00000
    371       0.8029      2.00000
    372       0.8186      2.00000
    373       0.8363      2.00000
    374       0.8751      2.00000
    375       0.9042      2.00000
    376       0.9390      2.00000
    377       0.9782      2.00000
    378       1.0089      2.00000
    379       1.0281      2.00000
    380       1.0483      2.00000
    381       1.0673      2.00000
    382       1.0894      2.00000
    383       1.0906      2.00000
    384       1.1261      2.00000
    385       1.1975      2.00000
    386       1.2290      2.00000
    387       1.2522      2.00000
    388       1.2659      2.00000
    389       1.2722      2.00000
    390       1.2799      2.00000
    391       1.2951      2.00000
    392       1.3179      2.00000
    393       1.3225      2.00000
    394       1.3292      2.00000
    395       1.3546      2.00000
    396       1.3927      2.00000
    397       1.3990      2.00000
    398       1.4056      2.00000
    399       1.4224      2.00000
    400       1.4359      2.00000
    401       1.4408      2.00000
    402       1.4530      2.00000
    403       1.4892      2.00000
    404       1.5216      2.00000
    405       1.5377      2.00000
    406       1.5538      2.00000
    407       1.5618      2.00000
    408       1.5673      2.00000
    409       1.5897      2.00000
    410       1.6044      2.00000
    411       1.6442      2.00000
    412       1.6560      2.00000
    413       1.6886      2.00000
    414       1.7029      2.00000
    415       1.7055      2.00000
    416       1.7148      2.00000
    417       1.7280      2.00000
    418       1.7886      2.00000
    419       1.8225      2.00000
    420       1.8254      2.00000
    421       1.8323      2.00000
    422       1.9165      2.00000
    423       1.9212      2.00000
    424       1.9476      2.00000
    425       1.9650      2.00000
    426       2.0172      2.00000
    427       2.0205      2.00000
    428       2.0600      2.00000
    429       2.0652      2.00000
    430       2.0879      2.00000
    431       2.8294      2.00000
    432       2.9064      2.00000
    433       6.0790      0.00000
    434       7.1992      0.00000
    435       7.4730      0.00000
    436       7.8263      0.00000
    437       7.9069      0.00000
    438       7.9210      0.00000
    439       8.0262      0.00000
    440       8.0471      0.00000
    441       8.2820      0.00000
    442       8.3517      0.00000
    443       8.3762      0.00000
    444       8.4661      0.00000
    445       8.5188      0.00000
    446       8.5295      0.00000
    447       8.5584      0.00000
    448       8.5962      0.00000
    449       8.6420      0.00000
    450       8.6577      0.00000
    451       8.6746      0.00000
    452       8.7153      0.00000
    453       8.7256      0.00000
    454       8.7722      0.00000
    455       8.7964      0.00000
    456       8.8177      0.00000
    457       8.8368      0.00000
    458       8.8708      0.00000
    459       8.8802      0.00000
    460       8.8844      0.00000
    461       8.9018      0.00000
    462       8.9190      0.00000
    463       8.9425      0.00000
    464       8.9507      0.00000
    465       8.9719      0.00000
    466       9.0001      0.00000
    467       9.0126      0.00000
    468       9.0213      0.00000
    469       9.0542      0.00000
    470       9.0671      0.00000
    471       9.0881      0.00000
    472       9.1246      0.00000
    473       9.1552      0.00000
    474       9.1976      0.00000
    475       9.2210      0.00000
    476       9.2376      0.00000
    477       9.2607      0.00000
    478       9.2802      0.00000
    479       9.2860      0.00000
    480       9.2908      0.00000
    481       9.3107      0.00000
    482       9.3160      0.00000
    483       9.3351      0.00000
    484       9.3574      0.00000
    485       9.3698      0.00000
    486       9.3959      0.00000
    487       9.4281      0.00000
    488       9.4353      0.00000
    489       9.4561      0.00000
    490       9.4759      0.00000
    491       9.4966      0.00000
    492       9.5082      0.00000
    493       9.5147      0.00000
    494       9.5547      0.00000
    495       9.5584      0.00000
    496       9.5803      0.00000
    497       9.5955      0.00000
    498       9.6057      0.00000
    499       9.6349      0.00000
    500       9.6425      0.00000
    501       9.6685      0.00000
    502       9.6800      0.00000
    503       9.6906      0.00000
    504       9.7108      0.00000
    505       9.7280      0.00000
    506       9.7567      0.00000
    507       9.7924      0.00000
    508       9.8158      0.00000
    509       9.8234      0.00000
    510       9.8459      0.00000
    511       9.8675      0.00000
    512       9.8898      0.00000
    513       9.9094      0.00000
    514       9.9348      0.00000
    515       9.9547      0.00000
    516       9.9854      0.00000
    517      10.0253      0.00000
    518      10.0388      0.00000
    519      10.0647      0.00000
    520      10.1110      0.00000
    521      10.1276      0.00000
    522      10.1872      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.6381      2.00000
      2     -36.6287      2.00000
      3     -36.4862      2.00000
      4     -36.3272      2.00000
      5     -36.2925      2.00000
      6     -36.1551      2.00000
      7     -36.1231      2.00000
      8     -36.0878      2.00000
      9     -36.0078      2.00000
     10     -35.9991      2.00000
     11     -35.9887      2.00000
     12     -35.9807      2.00000
     13     -35.8722      2.00000
     14     -35.8046      2.00000
     15     -35.7932      2.00000
     16     -35.7143      2.00000
     17     -35.7003      2.00000
     18     -35.6442      2.00000
     19     -35.6099      2.00000
     20     -35.6073      2.00000
     21     -35.6048      2.00000
     22     -35.5832      2.00000
     23     -35.4825      2.00000
     24     -35.4154      2.00000
     25     -35.4050      2.00000
     26     -35.3955      2.00000
     27     -35.3674      2.00000
     28     -35.3630      2.00000
     29     -35.3107      2.00000
     30     -35.3017      2.00000
     31     -20.3481      2.00000
     32     -18.8108      2.00000
     33     -18.6482      2.00000
     34     -18.5788      2.00000
     35     -18.5478      2.00000
     36     -18.4890      2.00000
     37     -18.4371      2.00000
     38     -18.2266      2.00000
     39     -18.1982      2.00000
     40     -18.1275      2.00000
     41     -18.1204      2.00000
     42     -18.0768      2.00000
     43     -18.0684      2.00000
     44     -17.9928      2.00000
     45     -17.9587      2.00000
     46     -17.9217      2.00000
     47     -17.9024      2.00000
     48     -17.8918      2.00000
     49     -17.8559      2.00000
     50     -17.8449      2.00000
     51     -17.7843      2.00000
     52     -17.7313      2.00000
     53     -17.6923      2.00000
     54     -17.6806      2.00000
     55     -17.6630      2.00000
     56     -17.6261      2.00000
     57     -17.5866      2.00000
     58     -17.5525      2.00000
     59     -17.4981      2.00000
     60     -17.4720      2.00000
     61     -17.4626      2.00000
     62     -17.4397      2.00000
     63     -17.4109      2.00000
     64     -17.3723      2.00000
     65     -17.3498      2.00000
     66     -17.3111      2.00000
     67     -17.2994      2.00000
     68     -17.2843      2.00000
     69     -17.2659      2.00000
     70     -17.2405      2.00000
     71     -17.2223      2.00000
     72     -17.2058      2.00000
     73     -17.1997      2.00000
     74     -17.1770      2.00000
     75     -17.1652      2.00000
     76     -17.1569      2.00000
     77     -17.1501      2.00000
     78     -17.1163      2.00000
     79     -17.1053      2.00000
     80     -17.0882      2.00000
     81     -17.0778      2.00000
     82     -17.0614      2.00000
     83     -17.0531      2.00000
     84     -17.0343      2.00000
     85     -17.0228      2.00000
     86     -17.0012      2.00000
     87     -16.9939      2.00000
     88     -16.9790      2.00000
     89     -16.9683      2.00000
     90     -16.9502      2.00000
     91     -16.9381      2.00000
     92     -16.9299      2.00000
     93     -16.9154      2.00000
     94     -16.9104      2.00000
     95     -16.9039      2.00000
     96     -16.8790      2.00000
     97     -16.8731      2.00000
     98     -16.8497      2.00000
     99     -16.8396      2.00000
    100     -16.8265      2.00000
    101     -16.8151      2.00000
    102     -16.8025      2.00000
    103     -16.7926      2.00000
    104     -16.7774      2.00000
    105     -16.7700      2.00000
    106     -16.7431      2.00000
    107     -16.7348      2.00000
    108     -16.7240      2.00000
    109     -16.7067      2.00000
    110     -16.6978      2.00000
    111     -16.6894      2.00000
    112     -16.6802      2.00000
    113     -16.6721      2.00000
    114     -16.6683      2.00000
    115     -16.6548      2.00000
    116     -16.6349      2.00000
    117     -16.6258      2.00000
    118     -16.6040      2.00000
    119     -16.5928      2.00000
    120     -16.5654      2.00000
    121     -16.5561      2.00000
    122     -16.5486      2.00000
    123     -16.5362      2.00000
    124     -16.5214      2.00000
    125     -16.5102      2.00000
    126     -16.4903      2.00000
    127     -16.4871      2.00000
    128     -16.4663      2.00000
    129     -16.4575      2.00000
    130     -16.4527      2.00000
    131     -16.4403      2.00000
    132     -16.4179      2.00000
    133     -16.3789      2.00000
    134     -16.3736      2.00000
    135     -16.3488      2.00000
    136     -16.3266      2.00000
    137     -16.3047      2.00000
    138     -16.2862      2.00000
    139     -16.2513      2.00000
    140     -15.8461      2.00000
    141     -15.7756      2.00000
    142     -15.7476      2.00000
    143     -15.7460      2.00000
    144     -15.6659      2.00000
    145     -15.6510      2.00000
    146     -15.6263      2.00000
    147     -15.5973      2.00000
    148     -15.5691      2.00000
    149     -15.5543      2.00000
    150     -15.5053      2.00000
    151     -15.4899      2.00000
    152     -15.4778      2.00000
    153     -15.3784      2.00000
    154     -15.3453      2.00000
    155     -15.3309      2.00000
    156     -15.3239      2.00000
    157     -15.3181      2.00000
    158     -15.2983      2.00000
    159     -15.2709      2.00000
    160     -15.2576      2.00000
    161     -15.2409      2.00000
    162     -15.2256      2.00000
    163     -15.2016      2.00000
    164     -15.1968      2.00000
    165     -15.1523      2.00000
    166     -15.1263      2.00000
    167     -15.1151      2.00000
    168     -15.0970      2.00000
    169     -15.0782      2.00000
    170     -15.0602      2.00000
    171     -15.0532      2.00000
    172     -15.0312      2.00000
    173     -15.0291      2.00000
    174     -15.0160      2.00000
    175     -14.9851      2.00000
    176     -14.9808      2.00000
    177     -14.9699      2.00000
    178     -14.9614      2.00000
    179     -14.9307      2.00000
    180     -14.9274      2.00000
    181     -14.9211      2.00000
    182     -14.9073      2.00000
    183     -14.8843      2.00000
    184     -14.8528      2.00000
    185     -14.8433      2.00000
    186     -14.8186      2.00000
    187     -14.7875      2.00000
    188     -14.7755      2.00000
    189     -14.7656      2.00000
    190     -14.7395      2.00000
    191     -14.7287      2.00000
    192     -14.6865      2.00000
    193     -14.6687      2.00000
    194     -14.6246      2.00000
    195     -14.6171      2.00000
    196     -14.4122      2.00000
    197     -14.3075      2.00000
    198     -12.8885      2.00000
    199      -8.7835      2.00000
    200      -5.5616      2.00000
    201      -5.3641      2.00000
    202      -5.2978      2.00000
    203      -5.2632      2.00000
    204      -5.1703      2.00000
    205      -5.1443      2.00000
    206      -4.9799      2.00000
    207      -4.9351      2.00000
    208      -4.8507      2.00000
    209      -4.8280      2.00000
    210      -4.8180      2.00000
    211      -4.8010      2.00000
    212      -4.7308      2.00000
    213      -4.6441      2.00000
    214      -4.6178      2.00000
    215      -4.5940      2.00000
    216      -4.5281      2.00000
    217      -4.4678      2.00000
    218      -3.9622      2.00000
    219      -3.5767      2.00000
    220      -3.5103      2.00000
    221      -3.4023      2.00000
    222      -3.2939      2.00000
    223      -3.2584      2.00000
    224      -3.2407      2.00000
    225      -3.1922      2.00000
    226      -3.1550      2.00000
    227      -3.1425      2.00000
    228      -3.0931      2.00000
    229      -3.0810      2.00000
    230      -3.0405      2.00000
    231      -2.9974      2.00000
    232      -2.9529      2.00000
    233      -2.9344      2.00000
    234      -2.9304      2.00000
    235      -2.9132      2.00000
    236      -2.9054      2.00000
    237      -2.8657      2.00000
    238      -2.8509      2.00000
    239      -2.8144      2.00000
    240      -2.7998      2.00000
    241      -2.7715      2.00000
    242      -2.7513      2.00000
    243      -2.7363      2.00000
    244      -2.7202      2.00000
    245      -2.6663      2.00000
    246      -2.6474      2.00000
    247      -2.6372      2.00000
    248      -2.6292      2.00000
    249      -2.6208      2.00000
    250      -2.5992      2.00000
    251      -2.5790      2.00000
    252      -2.5700      2.00000
    253      -2.5636      2.00000
    254      -2.5509      2.00000
    255      -2.5031      2.00000
    256      -2.4861      2.00000
    257      -2.4779      2.00000
    258      -2.4413      2.00000
    259      -2.4233      2.00000
    260      -2.4126      2.00000
    261      -2.4068      2.00000
    262      -2.3543      2.00000
    263      -2.3349      2.00000
    264      -2.3212      2.00000
    265      -2.2958      2.00000
    266      -2.2656      2.00000
    267      -2.2458      2.00000
    268      -2.2132      2.00000
    269      -2.1865      2.00000
    270      -2.1493      2.00000
    271      -2.1147      2.00000
    272      -2.1011      2.00000
    273      -2.0495      2.00000
    274      -2.0249      2.00000
    275      -2.0049      2.00000
    276      -1.9231      2.00000
    277      -1.5815      2.00000
    278      -1.3610      2.00000
    279      -1.3451      2.00000
    280      -1.2233      2.00000
    281      -1.1752      2.00000
    282      -1.1357      2.00000
    283      -1.1160      2.00000
    284      -1.0722      2.00000
    285      -1.0010      2.00000
    286      -0.9356      2.00000
    287      -0.8997      2.00000
    288      -0.8813      2.00000
    289      -0.8646      2.00000
    290      -0.8286      2.00000
    291      -0.8222      2.00000
    292      -0.7995      2.00000
    293      -0.7866      2.00000
    294      -0.7524      2.00000
    295      -0.7313      2.00000
    296      -0.7215      2.00000
    297      -0.6859      2.00000
    298      -0.6747      2.00000
    299      -0.6569      2.00000
    300      -0.6329      2.00000
    301      -0.6093      2.00000
    302      -0.5901      2.00000
    303      -0.5664      2.00000
    304      -0.5587      2.00000
    305      -0.5316      2.00000
    306      -0.5188      2.00000
    307      -0.4823      2.00000
    308      -0.4607      2.00000
    309      -0.4452      2.00000
    310      -0.4141      2.00000
    311      -0.4069      2.00000
    312      -0.3970      2.00000
    313      -0.3733      2.00000
    314      -0.3680      2.00000
    315      -0.3471      2.00000
    316      -0.3405      2.00000
    317      -0.3113      2.00000
    318      -0.2960      2.00000
    319      -0.2817      2.00000
    320      -0.2698      2.00000
    321      -0.2484      2.00000
    322      -0.2407      2.00000
    323      -0.2210      2.00000
    324      -0.2019      2.00000
    325      -0.1720      2.00000
    326      -0.1567      2.00000
    327      -0.1439      2.00000
    328      -0.1327      2.00000
    329      -0.1196      2.00000
    330      -0.1103      2.00000
    331      -0.1001      2.00000
    332      -0.0871      2.00000
    333      -0.0663      2.00000
    334      -0.0511      2.00000
    335      -0.0388      2.00000
    336      -0.0338      2.00000
    337       0.0114      2.00000
    338       0.0214      2.00000
    339       0.0340      2.00000
    340       0.0481      2.00000
    341       0.0801      2.00000
    342       0.0947      2.00000
    343       0.1034      2.00000
    344       0.1261      2.00000
    345       0.1783      2.00000
    346       0.1971      2.00000
    347       0.2108      2.00000
    348       0.2380      2.00000
    349       0.2848      2.00000
    350       0.2992      2.00000
    351       0.3080      2.00000
    352       0.3157      2.00000
    353       0.3392      2.00000
    354       0.3594      2.00000
    355       0.3662      2.00000
    356       0.4126      2.00000
    357       0.4574      2.00000
    358       0.4869      2.00000
    359       0.5030      2.00000
    360       0.5278      2.00000
    361       0.5557      2.00000
    362       0.5865      2.00000
    363       0.5985      2.00000
    364       0.6462      2.00000
    365       0.6644      2.00000
    366       0.6776      2.00000
    367       0.6957      2.00000
    368       0.7356      2.00000
    369       0.7384      2.00000
    370       0.7541      2.00000
    371       0.7692      2.00000
    372       0.7993      2.00000
    373       0.8326      2.00000
    374       0.8486      2.00000
    375       0.8959      2.00000
    376       0.9197      2.00000
    377       0.9999      2.00000
    378       1.0061      2.00000
    379       1.0219      2.00000
    380       1.0435      2.00000
    381       1.0899      2.00000
    382       1.1064      2.00000
    383       1.1382      2.00000
    384       1.1530      2.00000
    385       1.1797      2.00000
    386       1.1846      2.00000
    387       1.2088      2.00000
    388       1.2147      2.00000
    389       1.2444      2.00000
    390       1.2678      2.00000
    391       1.2892      2.00000
    392       1.3156      2.00000
    393       1.3436      2.00000
    394       1.3745      2.00000
    395       1.3824      2.00000
    396       1.3901      2.00000
    397       1.4131      2.00000
    398       1.4212      2.00000
    399       1.4369      2.00000
    400       1.4486      2.00000
    401       1.4641      2.00000
    402       1.4793      2.00000
    403       1.5116      2.00000
    404       1.5178      2.00000
    405       1.5366      2.00000
    406       1.5445      2.00000
    407       1.5588      2.00000
    408       1.5767      2.00000
    409       1.5778      2.00000
    410       1.6111      2.00000
    411       1.6289      2.00000
    412       1.6416      2.00000
    413       1.6601      2.00000
    414       1.6903      2.00000
    415       1.7016      2.00000
    416       1.7230      2.00000
    417       1.7528      2.00000
    418       1.7732      2.00000
    419       1.7755      2.00000
    420       1.7857      2.00000
    421       1.8317      2.00000
    422       1.8353      2.00000
    423       1.8683      2.00000
    424       1.8740      2.00000
    425       1.9128      2.00000
    426       1.9846      2.00000
    427       1.9980      2.00000
    428       2.0189      2.00000
    429       2.0793      2.00000
    430       2.1188      2.00000
    431       2.7973      2.00000
    432       2.9121      2.00000
    433       6.2526      0.00000
    434       7.2436      0.00000
    435       7.8173      0.00000
    436       7.9015      0.00000
    437       7.9638      0.00000
    438       8.0444      0.00000
    439       8.1560      0.00000
    440       8.1702      0.00000
    441       8.2360      0.00000
    442       8.2748      0.00000
    443       8.3683      0.00000
    444       8.4353      0.00000
    445       8.4775      0.00000
    446       8.5382      0.00000
    447       8.5574      0.00000
    448       8.5753      0.00000
    449       8.6019      0.00000
    450       8.6152      0.00000
    451       8.6490      0.00000
    452       8.6913      0.00000
    453       8.7053      0.00000
    454       8.7450      0.00000
    455       8.7657      0.00000
    456       8.8020      0.00000
    457       8.8277      0.00000
    458       8.8480      0.00000
    459       8.8821      0.00000
    460       8.9184      0.00000
    461       8.9275      0.00000
    462       8.9401      0.00000
    463       8.9559      0.00000
    464       8.9722      0.00000
    465       9.0004      0.00000
    466       9.0059      0.00000
    467       9.0395      0.00000
    468       9.0696      0.00000
    469       9.0858      0.00000
    470       9.1174      0.00000
    471       9.1372      0.00000
    472       9.1439      0.00000
    473       9.1741      0.00000
    474       9.1808      0.00000
    475       9.1979      0.00000
    476       9.2095      0.00000
    477       9.2334      0.00000
    478       9.2564      0.00000
    479       9.2621      0.00000
    480       9.2723      0.00000
    481       9.3008      0.00000
    482       9.3175      0.00000
    483       9.3301      0.00000
    484       9.3521      0.00000
    485       9.3614      0.00000
    486       9.3812      0.00000
    487       9.3996      0.00000
    488       9.4216      0.00000
    489       9.4389      0.00000
    490       9.4432      0.00000
    491       9.4655      0.00000
    492       9.4731      0.00000
    493       9.5003      0.00000
    494       9.5184      0.00000
    495       9.5292      0.00000
    496       9.5578      0.00000
    497       9.5779      0.00000
    498       9.6019      0.00000
    499       9.6096      0.00000
    500       9.6332      0.00000
    501       9.6480      0.00000
    502       9.6632      0.00000
    503       9.6766      0.00000
    504       9.7044      0.00000
    505       9.7126      0.00000
    506       9.7268      0.00000
    507       9.7506      0.00000
    508       9.7646      0.00000
    509       9.7875      0.00000
    510       9.8041      0.00000
    511       9.8183      0.00000
    512       9.8402      0.00000
    513       9.8632      0.00000
    514       9.9112      0.00000
    515       9.9258      0.00000
    516       9.9363      0.00000
    517       9.9829      0.00000
    518      10.0007      0.00000
    519      10.0419      0.00000
    520      10.1079      0.00000
    521      10.1456      0.00000
    522      10.1966      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.6381      2.00000
      2     -36.6287      2.00000
      3     -36.4862      2.00000
      4     -36.3272      2.00000
      5     -36.2925      2.00000
      6     -36.1551      2.00000
      7     -36.1231      2.00000
      8     -36.0878      2.00000
      9     -36.0077      2.00000
     10     -35.9992      2.00000
     11     -35.9886      2.00000
     12     -35.9807      2.00000
     13     -35.8722      2.00000
     14     -35.8046      2.00000
     15     -35.7932      2.00000
     16     -35.7143      2.00000
     17     -35.7003      2.00000
     18     -35.6442      2.00000
     19     -35.6099      2.00000
     20     -35.6073      2.00000
     21     -35.6048      2.00000
     22     -35.5832      2.00000
     23     -35.4825      2.00000
     24     -35.4154      2.00000
     25     -35.4050      2.00000
     26     -35.3955      2.00000
     27     -35.3674      2.00000
     28     -35.3630      2.00000
     29     -35.3107      2.00000
     30     -35.3017      2.00000
     31     -20.3480      2.00000
     32     -18.8188      2.00000
     33     -18.6202      2.00000
     34     -18.5871      2.00000
     35     -18.5643      2.00000
     36     -18.4772      2.00000
     37     -18.4442      2.00000
     38     -18.2099      2.00000
     39     -18.1984      2.00000
     40     -18.1552      2.00000
     41     -18.1201      2.00000
     42     -18.0752      2.00000
     43     -18.0615      2.00000
     44     -17.9906      2.00000
     45     -17.9686      2.00000
     46     -17.9214      2.00000
     47     -17.8944      2.00000
     48     -17.8856      2.00000
     49     -17.8326      2.00000
     50     -17.8242      2.00000
     51     -17.8083      2.00000
     52     -17.7984      2.00000
     53     -17.6987      2.00000
     54     -17.6759      2.00000
     55     -17.6499      2.00000
     56     -17.6118      2.00000
     57     -17.5690      2.00000
     58     -17.5334      2.00000
     59     -17.5178      2.00000
     60     -17.4722      2.00000
     61     -17.4566      2.00000
     62     -17.4307      2.00000
     63     -17.4215      2.00000
     64     -17.3658      2.00000
     65     -17.3485      2.00000
     66     -17.3138      2.00000
     67     -17.3010      2.00000
     68     -17.2805      2.00000
     69     -17.2693      2.00000
     70     -17.2364      2.00000
     71     -17.2282      2.00000
     72     -17.2046      2.00000
     73     -17.1943      2.00000
     74     -17.1815      2.00000
     75     -17.1595      2.00000
     76     -17.1583      2.00000
     77     -17.1469      2.00000
     78     -17.1193      2.00000
     79     -17.1087      2.00000
     80     -17.0900      2.00000
     81     -17.0766      2.00000
     82     -17.0593      2.00000
     83     -17.0503      2.00000
     84     -17.0360      2.00000
     85     -17.0117      2.00000
     86     -16.9999      2.00000
     87     -16.9941      2.00000
     88     -16.9844      2.00000
     89     -16.9664      2.00000
     90     -16.9512      2.00000
     91     -16.9383      2.00000
     92     -16.9339      2.00000
     93     -16.9222      2.00000
     94     -16.9095      2.00000
     95     -16.8948      2.00000
     96     -16.8851      2.00000
     97     -16.8694      2.00000
     98     -16.8542      2.00000
     99     -16.8387      2.00000
    100     -16.8337      2.00000
    101     -16.8149      2.00000
    102     -16.8052      2.00000
    103     -16.7937      2.00000
    104     -16.7755      2.00000
    105     -16.7691      2.00000
    106     -16.7479      2.00000
    107     -16.7428      2.00000
    108     -16.7256      2.00000
    109     -16.7190      2.00000
    110     -16.7034      2.00000
    111     -16.6919      2.00000
    112     -16.6702      2.00000
    113     -16.6676      2.00000
    114     -16.6605      2.00000
    115     -16.6552      2.00000
    116     -16.6403      2.00000
    117     -16.6284      2.00000
    118     -16.5967      2.00000
    119     -16.5895      2.00000
    120     -16.5842      2.00000
    121     -16.5571      2.00000
    122     -16.5374      2.00000
    123     -16.5265      2.00000
    124     -16.5169      2.00000
    125     -16.5062      2.00000
    126     -16.4901      2.00000
    127     -16.4820      2.00000
    128     -16.4758      2.00000
    129     -16.4670      2.00000
    130     -16.4516      2.00000
    131     -16.4320      2.00000
    132     -16.4130      2.00000
    133     -16.4053      2.00000
    134     -16.3645      2.00000
    135     -16.3459      2.00000
    136     -16.3223      2.00000
    137     -16.2986      2.00000
    138     -16.2737      2.00000
    139     -16.2681      2.00000
    140     -15.8479      2.00000
    141     -15.7775      2.00000
    142     -15.7433      2.00000
    143     -15.7242      2.00000
    144     -15.6894      2.00000
    145     -15.6559      2.00000
    146     -15.6404      2.00000
    147     -15.5798      2.00000
    148     -15.5636      2.00000
    149     -15.5534      2.00000
    150     -15.5027      2.00000
    151     -15.4864      2.00000
    152     -15.4806      2.00000
    153     -15.3735      2.00000
    154     -15.3413      2.00000
    155     -15.3312      2.00000
    156     -15.3139      2.00000
    157     -15.3080      2.00000
    158     -15.3014      2.00000
    159     -15.2866      2.00000
    160     -15.2519      2.00000
    161     -15.2430      2.00000
    162     -15.2287      2.00000
    163     -15.2150      2.00000
    164     -15.1957      2.00000
    165     -15.1547      2.00000
    166     -15.1205      2.00000
    167     -15.1159      2.00000
    168     -15.0983      2.00000
    169     -15.0786      2.00000
    170     -15.0581      2.00000
    171     -15.0533      2.00000
    172     -15.0418      2.00000
    173     -15.0235      2.00000
    174     -15.0101      2.00000
    175     -14.9984      2.00000
    176     -14.9858      2.00000
    177     -14.9656      2.00000
    178     -14.9612      2.00000
    179     -14.9345      2.00000
    180     -14.9229      2.00000
    181     -14.9200      2.00000
    182     -14.8998      2.00000
    183     -14.8778      2.00000
    184     -14.8679      2.00000
    185     -14.8315      2.00000
    186     -14.8231      2.00000
    187     -14.7904      2.00000
    188     -14.7734      2.00000
    189     -14.7557      2.00000
    190     -14.7512      2.00000
    191     -14.7287      2.00000
    192     -14.6830      2.00000
    193     -14.6652      2.00000
    194     -14.6242      2.00000
    195     -14.6202      2.00000
    196     -14.4122      2.00000
    197     -14.3079      2.00000
    198     -12.8890      2.00000
    199      -8.7829      2.00000
    200      -5.5502      2.00000
    201      -5.3721      2.00000
    202      -5.3115      2.00000
    203      -5.2475      2.00000
    204      -5.1828      2.00000
    205      -5.1407      2.00000
    206      -4.9672      2.00000
    207      -4.9340      2.00000
    208      -4.8678      2.00000
    209      -4.8388      2.00000
    210      -4.8224      2.00000
    211      -4.8008      2.00000
    212      -4.7237      2.00000
    213      -4.6424      2.00000
    214      -4.6041      2.00000
    215      -4.5922      2.00000
    216      -4.5350      2.00000
    217      -4.4711      2.00000
    218      -3.9239      2.00000
    219      -3.5799      2.00000
    220      -3.5143      2.00000
    221      -3.3933      2.00000
    222      -3.3356      2.00000
    223      -3.3052      2.00000
    224      -3.2163      2.00000
    225      -3.1907      2.00000
    226      -3.1696      2.00000
    227      -3.1185      2.00000
    228      -3.0819      2.00000
    229      -3.0648      2.00000
    230      -3.0501      2.00000
    231      -2.9840      2.00000
    232      -2.9537      2.00000
    233      -2.9462      2.00000
    234      -2.9307      2.00000
    235      -2.9149      2.00000
    236      -2.8790      2.00000
    237      -2.8727      2.00000
    238      -2.8431      2.00000
    239      -2.8289      2.00000
    240      -2.8066      2.00000
    241      -2.7898      2.00000
    242      -2.7719      2.00000
    243      -2.7302      2.00000
    244      -2.7202      2.00000
    245      -2.6737      2.00000
    246      -2.6385      2.00000
    247      -2.6292      2.00000
    248      -2.6190      2.00000
    249      -2.6161      2.00000
    250      -2.5878      2.00000
    251      -2.5818      2.00000
    252      -2.5585      2.00000
    253      -2.5540      2.00000
    254      -2.5373      2.00000
    255      -2.5181      2.00000
    256      -2.4921      2.00000
    257      -2.4704      2.00000
    258      -2.4500      2.00000
    259      -2.4420      2.00000
    260      -2.4139      2.00000
    261      -2.3987      2.00000
    262      -2.3569      2.00000
    263      -2.3356      2.00000
    264      -2.3130      2.00000
    265      -2.2863      2.00000
    266      -2.2701      2.00000
    267      -2.2634      2.00000
    268      -2.2083      2.00000
    269      -2.1916      2.00000
    270      -2.1649      2.00000
    271      -2.1124      2.00000
    272      -2.0929      2.00000
    273      -2.0514      2.00000
    274      -2.0161      2.00000
    275      -2.0028      2.00000
    276      -1.9187      2.00000
    277      -1.5809      2.00000
    278      -1.4029      2.00000
    279      -1.3370      2.00000
    280      -1.2488      2.00000
    281      -1.1965      2.00000
    282      -1.1373      2.00000
    283      -1.0916      2.00000
    284      -1.0564      2.00000
    285      -1.0161      2.00000
    286      -0.9367      2.00000
    287      -0.9030      2.00000
    288      -0.8802      2.00000
    289      -0.8573      2.00000
    290      -0.8226      2.00000
    291      -0.8063      2.00000
    292      -0.7831      2.00000
    293      -0.7657      2.00000
    294      -0.7422      2.00000
    295      -0.7328      2.00000
    296      -0.7136      2.00000
    297      -0.6923      2.00000
    298      -0.6743      2.00000
    299      -0.6460      2.00000
    300      -0.6249      2.00000
    301      -0.6088      2.00000
    302      -0.5903      2.00000
    303      -0.5859      2.00000
    304      -0.5657      2.00000
    305      -0.5336      2.00000
    306      -0.5110      2.00000
    307      -0.4831      2.00000
    308      -0.4705      2.00000
    309      -0.4357      2.00000
    310      -0.4193      2.00000
    311      -0.4108      2.00000
    312      -0.4034      2.00000
    313      -0.3703      2.00000
    314      -0.3698      2.00000
    315      -0.3463      2.00000
    316      -0.3333      2.00000
    317      -0.3030      2.00000
    318      -0.2969      2.00000
    319      -0.2691      2.00000
    320      -0.2681      2.00000
    321      -0.2436      2.00000
    322      -0.2321      2.00000
    323      -0.2064      2.00000
    324      -0.2025      2.00000
    325      -0.1936      2.00000
    326      -0.1752      2.00000
    327      -0.1465      2.00000
    328      -0.1364      2.00000
    329      -0.1169      2.00000
    330      -0.1059      2.00000
    331      -0.0961      2.00000
    332      -0.0845      2.00000
    333      -0.0802      2.00000
    334      -0.0446      2.00000
    335      -0.0313      2.00000
    336      -0.0147      2.00000
    337      -0.0010      2.00000
    338       0.0253      2.00000
    339       0.0435      2.00000
    340       0.0512      2.00000
    341       0.0589      2.00000
    342       0.0765      2.00000
    343       0.1134      2.00000
    344       0.1268      2.00000
    345       0.1659      2.00000
    346       0.1988      2.00000
    347       0.2093      2.00000
    348       0.2555      2.00000
    349       0.2704      2.00000
    350       0.3026      2.00000
    351       0.3119      2.00000
    352       0.3159      2.00000
    353       0.3375      2.00000
    354       0.3660      2.00000
    355       0.3830      2.00000
    356       0.3978      2.00000
    357       0.4593      2.00000
    358       0.4638      2.00000
    359       0.5102      2.00000
    360       0.5431      2.00000
    361       0.5487      2.00000
    362       0.5911      2.00000
    363       0.6075      2.00000
    364       0.6313      2.00000
    365       0.6540      2.00000
    366       0.6605      2.00000
    367       0.6802      2.00000
    368       0.7264      2.00000
    369       0.7520      2.00000
    370       0.7647      2.00000
    371       0.7687      2.00000
    372       0.7831      2.00000
    373       0.8112      2.00000
    374       0.8344      2.00000
    375       0.9177      2.00000
    376       0.9365      2.00000
    377       0.9838      2.00000
    378       1.0189      2.00000
    379       1.0273      2.00000
    380       1.0621      2.00000
    381       1.0873      2.00000
    382       1.1081      2.00000
    383       1.1323      2.00000
    384       1.1476      2.00000
    385       1.1732      2.00000
    386       1.1858      2.00000
    387       1.2012      2.00000
    388       1.2200      2.00000
    389       1.2567      2.00000
    390       1.2698      2.00000
    391       1.2993      2.00000
    392       1.3236      2.00000
    393       1.3439      2.00000
    394       1.3766      2.00000
    395       1.3827      2.00000
    396       1.3934      2.00000
    397       1.4099      2.00000
    398       1.4259      2.00000
    399       1.4429      2.00000
    400       1.4509      2.00000
    401       1.4633      2.00000
    402       1.5011      2.00000
    403       1.5046      2.00000
    404       1.5169      2.00000
    405       1.5295      2.00000
    406       1.5440      2.00000
    407       1.5588      2.00000
    408       1.5778      2.00000
    409       1.5840      2.00000
    410       1.5984      2.00000
    411       1.6103      2.00000
    412       1.6447      2.00000
    413       1.6649      2.00000
    414       1.6745      2.00000
    415       1.6838      2.00000
    416       1.7072      2.00000
    417       1.7314      2.00000
    418       1.7630      2.00000
    419       1.7881      2.00000
    420       1.8067      2.00000
    421       1.8133      2.00000
    422       1.8345      2.00000
    423       1.8606      2.00000
    424       1.9182      2.00000
    425       1.9301      2.00000
    426       1.9785      2.00000
    427       1.9896      2.00000
    428       2.0204      2.00000
    429       2.0831      2.00000
    430       2.1193      2.00000
    431       2.8184      2.00000
    432       2.9001      2.00000
    433       6.2364      0.00000
    434       7.2528      0.00000
    435       7.8693      0.00000
    436       7.9166      0.00000
    437       7.9609      0.00000
    438       8.0239      0.00000
    439       8.0610      0.00000
    440       8.1695      0.00000
    441       8.2796      0.00000
    442       8.2930      0.00000
    443       8.3708      0.00000
    444       8.4153      0.00000
    445       8.4763      0.00000
    446       8.5443      0.00000
    447       8.5570      0.00000
    448       8.5693      0.00000
    449       8.5917      0.00000
    450       8.6131      0.00000
    451       8.6559      0.00000
    452       8.6767      0.00000
    453       8.7206      0.00000
    454       8.7433      0.00000
    455       8.7660      0.00000
    456       8.8042      0.00000
    457       8.8129      0.00000
    458       8.8492      0.00000
    459       8.9040      0.00000
    460       8.9116      0.00000
    461       8.9269      0.00000
    462       8.9385      0.00000
    463       8.9572      0.00000
    464       8.9741      0.00000
    465       8.9786      0.00000
    466       9.0184      0.00000
    467       9.0331      0.00000
    468       9.0767      0.00000
    469       9.0973      0.00000
    470       9.1138      0.00000
    471       9.1250      0.00000
    472       9.1411      0.00000
    473       9.1504      0.00000
    474       9.1871      0.00000
    475       9.2122      0.00000
    476       9.2198      0.00000
    477       9.2312      0.00000
    478       9.2631      0.00000
    479       9.2848      0.00000
    480       9.2976      0.00000
    481       9.3104      0.00000
    482       9.3333      0.00000
    483       9.3383      0.00000
    484       9.3621      0.00000
    485       9.3668      0.00000
    486       9.3823      0.00000
    487       9.3961      0.00000
    488       9.4137      0.00000
    489       9.4258      0.00000
    490       9.4345      0.00000
    491       9.4496      0.00000
    492       9.4800      0.00000
    493       9.4933      0.00000
    494       9.5173      0.00000
    495       9.5332      0.00000
    496       9.5449      0.00000
    497       9.5721      0.00000
    498       9.5878      0.00000
    499       9.6050      0.00000
    500       9.6191      0.00000
    501       9.6346      0.00000
    502       9.6670      0.00000
    503       9.6746      0.00000
    504       9.6963      0.00000
    505       9.7075      0.00000
    506       9.7221      0.00000
    507       9.7344      0.00000
    508       9.7687      0.00000
    509       9.7832      0.00000
    510       9.8062      0.00000
    511       9.8279      0.00000
    512       9.8436      0.00000
    513       9.8546      0.00000
    514       9.8724      0.00000
    515       9.9237      0.00000
    516       9.9319      0.00000
    517       9.9732      0.00000
    518       9.9889      0.00000
    519      10.0442      0.00000
    520      10.0746      0.00000
    521      10.1113      0.00000
    522      10.1865      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.6381      2.00000
      2     -36.6287      2.00000
      3     -36.4862      2.00000
      4     -36.3272      2.00000
      5     -36.2925      2.00000
      6     -36.1551      2.00000
      7     -36.1231      2.00000
      8     -36.0878      2.00000
      9     -36.0078      2.00000
     10     -35.9991      2.00000
     11     -35.9886      2.00000
     12     -35.9807      2.00000
     13     -35.8722      2.00000
     14     -35.8046      2.00000
     15     -35.7932      2.00000
     16     -35.7143      2.00000
     17     -35.7003      2.00000
     18     -35.6442      2.00000
     19     -35.6099      2.00000
     20     -35.6073      2.00000
     21     -35.6048      2.00000
     22     -35.5832      2.00000
     23     -35.4825      2.00000
     24     -35.4154      2.00000
     25     -35.4050      2.00000
     26     -35.3955      2.00000
     27     -35.3674      2.00000
     28     -35.3630      2.00000
     29     -35.3107      2.00000
     30     -35.3017      2.00000
     31     -20.3475      2.00000
     32     -18.8172      2.00000
     33     -18.6570      2.00000
     34     -18.5842      2.00000
     35     -18.5392      2.00000
     36     -18.4828      2.00000
     37     -18.4351      2.00000
     38     -18.2190      2.00000
     39     -18.1991      2.00000
     40     -18.1305      2.00000
     41     -18.1125      2.00000
     42     -18.0785      2.00000
     43     -18.0731      2.00000
     44     -17.9906      2.00000
     45     -17.9740      2.00000
     46     -17.9129      2.00000
     47     -17.8951      2.00000
     48     -17.8844      2.00000
     49     -17.8530      2.00000
     50     -17.8288      2.00000
     51     -17.7862      2.00000
     52     -17.7441      2.00000
     53     -17.7030      2.00000
     54     -17.6852      2.00000
     55     -17.6540      2.00000
     56     -17.6377      2.00000
     57     -17.5984      2.00000
     58     -17.5579      2.00000
     59     -17.5030      2.00000
     60     -17.4600      2.00000
     61     -17.4533      2.00000
     62     -17.4395      2.00000
     63     -17.4172      2.00000
     64     -17.3708      2.00000
     65     -17.3460      2.00000
     66     -17.3133      2.00000
     67     -17.2979      2.00000
     68     -17.2743      2.00000
     69     -17.2605      2.00000
     70     -17.2528      2.00000
     71     -17.2150      2.00000
     72     -17.2118      2.00000
     73     -17.1957      2.00000
     74     -17.1874      2.00000
     75     -17.1604      2.00000
     76     -17.1525      2.00000
     77     -17.1427      2.00000
     78     -17.1164      2.00000
     79     -17.1024      2.00000
     80     -17.0900      2.00000
     81     -17.0790      2.00000
     82     -17.0603      2.00000
     83     -17.0472      2.00000
     84     -17.0405      2.00000
     85     -17.0127      2.00000
     86     -17.0020      2.00000
     87     -16.9978      2.00000
     88     -16.9825      2.00000
     89     -16.9789      2.00000
     90     -16.9637      2.00000
     91     -16.9383      2.00000
     92     -16.9268      2.00000
     93     -16.9110      2.00000
     94     -16.9079      2.00000
     95     -16.8993      2.00000
     96     -16.8752      2.00000
     97     -16.8590      2.00000
     98     -16.8519      2.00000
     99     -16.8404      2.00000
    100     -16.8340      2.00000
    101     -16.8116      2.00000
    102     -16.8019      2.00000
    103     -16.7906      2.00000
    104     -16.7742      2.00000
    105     -16.7651      2.00000
    106     -16.7514      2.00000
    107     -16.7350      2.00000
    108     -16.7259      2.00000
    109     -16.7210      2.00000
    110     -16.7196      2.00000
    111     -16.6869      2.00000
    112     -16.6827      2.00000
    113     -16.6668      2.00000
    114     -16.6584      2.00000
    115     -16.6510      2.00000
    116     -16.6436      2.00000
    117     -16.6285      2.00000
    118     -16.5954      2.00000
    119     -16.5869      2.00000
    120     -16.5666      2.00000
    121     -16.5595      2.00000
    122     -16.5542      2.00000
    123     -16.5300      2.00000
    124     -16.5144      2.00000
    125     -16.5087      2.00000
    126     -16.4968      2.00000
    127     -16.4826      2.00000
    128     -16.4713      2.00000
    129     -16.4602      2.00000
    130     -16.4446      2.00000
    131     -16.4364      2.00000
    132     -16.4236      2.00000
    133     -16.4033      2.00000
    134     -16.3697      2.00000
    135     -16.3497      2.00000
    136     -16.3109      2.00000
    137     -16.3051      2.00000
    138     -16.2920      2.00000
    139     -16.2463      2.00000
    140     -15.8425      2.00000
    141     -15.7761      2.00000
    142     -15.7645      2.00000
    143     -15.7072      2.00000
    144     -15.6874      2.00000
    145     -15.6610      2.00000
    146     -15.6395      2.00000
    147     -15.5888      2.00000
    148     -15.5652      2.00000
    149     -15.5391      2.00000
    150     -15.5044      2.00000
    151     -15.4907      2.00000
    152     -15.4800      2.00000
    153     -15.3682      2.00000
    154     -15.3553      2.00000
    155     -15.3300      2.00000
    156     -15.3183      2.00000
    157     -15.3060      2.00000
    158     -15.3030      2.00000
    159     -15.2837      2.00000
    160     -15.2518      2.00000
    161     -15.2304      2.00000
    162     -15.2249      2.00000
    163     -15.2158      2.00000
    164     -15.1965      2.00000
    165     -15.1355      2.00000
    166     -15.1240      2.00000
    167     -15.1091      2.00000
    168     -15.1063      2.00000
    169     -15.0967      2.00000
    170     -15.0573      2.00000
    171     -15.0487      2.00000
    172     -15.0457      2.00000
    173     -15.0266      2.00000
    174     -15.0133      2.00000
    175     -15.0019      2.00000
    176     -14.9828      2.00000
    177     -14.9626      2.00000
    178     -14.9482      2.00000
    179     -14.9380      2.00000
    180     -14.9253      2.00000
    181     -14.9168      2.00000
    182     -14.9083      2.00000
    183     -14.8789      2.00000
    184     -14.8617      2.00000
    185     -14.8388      2.00000
    186     -14.8205      2.00000
    187     -14.7884      2.00000
    188     -14.7763      2.00000
    189     -14.7619      2.00000
    190     -14.7415      2.00000
    191     -14.7285      2.00000
    192     -14.6904      2.00000
    193     -14.6625      2.00000
    194     -14.6282      2.00000
    195     -14.6143      2.00000
    196     -14.4124      2.00000
    197     -14.3076      2.00000
    198     -12.8908      2.00000
    199      -8.7825      2.00000
    200      -5.5321      2.00000
    201      -5.4055      2.00000
    202      -5.2985      2.00000
    203      -5.2490      2.00000
    204      -5.1793      2.00000
    205      -5.1395      2.00000
    206      -4.9692      2.00000
    207      -4.9331      2.00000
    208      -4.8694      2.00000
    209      -4.8307      2.00000
    210      -4.8083      2.00000
    211      -4.8001      2.00000
    212      -4.7291      2.00000
    213      -4.6495      2.00000
    214      -4.6144      2.00000
    215      -4.5791      2.00000
    216      -4.5440      2.00000
    217      -4.4637      2.00000
    218      -3.8998      2.00000
    219      -3.6536      2.00000
    220      -3.5193      2.00000
    221      -3.3581      2.00000
    222      -3.3145      2.00000
    223      -3.2683      2.00000
    224      -3.2200      2.00000
    225      -3.1960      2.00000
    226      -3.1395      2.00000
    227      -3.1159      2.00000
    228      -3.0921      2.00000
    229      -3.0738      2.00000
    230      -3.0465      2.00000
    231      -3.0046      2.00000
    232      -2.9901      2.00000
    233      -2.9479      2.00000
    234      -2.9292      2.00000
    235      -2.9172      2.00000
    236      -2.8991      2.00000
    237      -2.8685      2.00000
    238      -2.8573      2.00000
    239      -2.8109      2.00000
    240      -2.7989      2.00000
    241      -2.7905      2.00000
    242      -2.7616      2.00000
    243      -2.7384      2.00000
    244      -2.7192      2.00000
    245      -2.6689      2.00000
    246      -2.6592      2.00000
    247      -2.6388      2.00000
    248      -2.6318      2.00000
    249      -2.5922      2.00000
    250      -2.5822      2.00000
    251      -2.5742      2.00000
    252      -2.5599      2.00000
    253      -2.5572      2.00000
    254      -2.5339      2.00000
    255      -2.5293      2.00000
    256      -2.4853      2.00000
    257      -2.4719      2.00000
    258      -2.4501      2.00000
    259      -2.4312      2.00000
    260      -2.4142      2.00000
    261      -2.3928      2.00000
    262      -2.3628      2.00000
    263      -2.3411      2.00000
    264      -2.3101      2.00000
    265      -2.2782      2.00000
    266      -2.2637      2.00000
    267      -2.2529      2.00000
    268      -2.2157      2.00000
    269      -2.1883      2.00000
    270      -2.1522      2.00000
    271      -2.1253      2.00000
    272      -2.1061      2.00000
    273      -2.0495      2.00000
    274      -2.0324      2.00000
    275      -2.0066      2.00000
    276      -1.9061      2.00000
    277      -1.5812      2.00000
    278      -1.3848      2.00000
    279      -1.3336      2.00000
    280      -1.2702      2.00000
    281      -1.1861      2.00000
    282      -1.1537      2.00000
    283      -1.0852      2.00000
    284      -1.0495      2.00000
    285      -0.9727      2.00000
    286      -0.9271      2.00000
    287      -0.8954      2.00000
    288      -0.8844      2.00000
    289      -0.8749      2.00000
    290      -0.8315      2.00000
    291      -0.8081      2.00000
    292      -0.7936      2.00000
    293      -0.7850      2.00000
    294      -0.7646      2.00000
    295      -0.7354      2.00000
    296      -0.7207      2.00000
    297      -0.6926      2.00000
    298      -0.6599      2.00000
    299      -0.6487      2.00000
    300      -0.6296      2.00000
    301      -0.6113      2.00000
    302      -0.5823      2.00000
    303      -0.5780      2.00000
    304      -0.5617      2.00000
    305      -0.5504      2.00000
    306      -0.5117      2.00000
    307      -0.4808      2.00000
    308      -0.4664      2.00000
    309      -0.4546      2.00000
    310      -0.4377      2.00000
    311      -0.4170      2.00000
    312      -0.3842      2.00000
    313      -0.3736      2.00000
    314      -0.3490      2.00000
    315      -0.3460      2.00000
    316      -0.3284      2.00000
    317      -0.3158      2.00000
    318      -0.2919      2.00000
    319      -0.2722      2.00000
    320      -0.2610      2.00000
    321      -0.2505      2.00000
    322      -0.2398      2.00000
    323      -0.2242      2.00000
    324      -0.1881      2.00000
    325      -0.1811      2.00000
    326      -0.1596      2.00000
    327      -0.1427      2.00000
    328      -0.1411      2.00000
    329      -0.1185      2.00000
    330      -0.1057      2.00000
    331      -0.1035      2.00000
    332      -0.0879      2.00000
    333      -0.0669      2.00000
    334      -0.0621      2.00000
    335      -0.0347      2.00000
    336      -0.0144      2.00000
    337      -0.0034      2.00000
    338       0.0231      2.00000
    339       0.0435      2.00000
    340       0.0612      2.00000
    341       0.0665      2.00000
    342       0.0837      2.00000
    343       0.0939      2.00000
    344       0.1151      2.00000
    345       0.1569      2.00000
    346       0.1896      2.00000
    347       0.2089      2.00000
    348       0.2591      2.00000
    349       0.2691      2.00000
    350       0.2917      2.00000
    351       0.3064      2.00000
    352       0.3384      2.00000
    353       0.3489      2.00000
    354       0.3639      2.00000
    355       0.3800      2.00000
    356       0.4089      2.00000
    357       0.4317      2.00000
    358       0.4880      2.00000
    359       0.4940      2.00000
    360       0.5471      2.00000
    361       0.5676      2.00000
    362       0.5841      2.00000
    363       0.6202      2.00000
    364       0.6259      2.00000
    365       0.6485      2.00000
    366       0.6561      2.00000
    367       0.6813      2.00000
    368       0.7326      2.00000
    369       0.7522      2.00000
    370       0.7588      2.00000
    371       0.7722      2.00000
    372       0.8011      2.00000
    373       0.8227      2.00000
    374       0.8553      2.00000
    375       0.9269      2.00000
    376       0.9589      2.00000
    377       0.9819      2.00000
    378       0.9929      2.00000
    379       1.0457      2.00000
    380       1.0594      2.00000
    381       1.0874      2.00000
    382       1.1050      2.00000
    383       1.1270      2.00000
    384       1.1410      2.00000
    385       1.1703      2.00000
    386       1.1858      2.00000
    387       1.1910      2.00000
    388       1.2139      2.00000
    389       1.2542      2.00000
    390       1.2625      2.00000
    391       1.2931      2.00000
    392       1.3177      2.00000
    393       1.3314      2.00000
    394       1.3670      2.00000
    395       1.3792      2.00000
    396       1.3904      2.00000
    397       1.4074      2.00000
    398       1.4201      2.00000
    399       1.4380      2.00000
    400       1.4514      2.00000
    401       1.4542      2.00000
    402       1.4877      2.00000
    403       1.5057      2.00000
    404       1.5183      2.00000
    405       1.5355      2.00000
    406       1.5515      2.00000
    407       1.5637      2.00000
    408       1.5731      2.00000
    409       1.5928      2.00000
    410       1.6068      2.00000
    411       1.6369      2.00000
    412       1.6614      2.00000
    413       1.6688      2.00000
    414       1.6836      2.00000
    415       1.7102      2.00000
    416       1.7256      2.00000
    417       1.7348      2.00000
    418       1.7669      2.00000
    419       1.7743      2.00000
    420       1.8091      2.00000
    421       1.8139      2.00000
    422       1.8403      2.00000
    423       1.8660      2.00000
    424       1.9096      2.00000
    425       1.9133      2.00000
    426       1.9738      2.00000
    427       1.9997      2.00000
    428       2.0183      2.00000
    429       2.0860      2.00000
    430       2.1203      2.00000
    431       2.7877      2.00000
    432       2.9041      2.00000
    433       6.2034      0.00000
    434       7.2579      0.00000
    435       7.8254      0.00000
    436       7.9409      0.00000
    437       7.9802      0.00000
    438       8.0071      0.00000
    439       8.0870      0.00000
    440       8.2180      0.00000
    441       8.2336      0.00000
    442       8.3037      0.00000
    443       8.3869      0.00000
    444       8.4208      0.00000
    445       8.4932      0.00000
    446       8.5428      0.00000
    447       8.5724      0.00000
    448       8.5866      0.00000
    449       8.6060      0.00000
    450       8.6127      0.00000
    451       8.6402      0.00000
    452       8.6931      0.00000
    453       8.7117      0.00000
    454       8.7466      0.00000
    455       8.7905      0.00000
    456       8.8016      0.00000
    457       8.8119      0.00000
    458       8.8348      0.00000
    459       8.8805      0.00000
    460       8.9077      0.00000
    461       8.9218      0.00000
    462       8.9278      0.00000
    463       8.9523      0.00000
    464       8.9612      0.00000
    465       8.9684      0.00000
    466       9.0016      0.00000
    467       9.0375      0.00000
    468       9.0737      0.00000
    469       9.1000      0.00000
    470       9.1063      0.00000
    471       9.1298      0.00000
    472       9.1478      0.00000
    473       9.1643      0.00000
    474       9.1749      0.00000
    475       9.1858      0.00000
    476       9.2108      0.00000
    477       9.2292      0.00000
    478       9.2496      0.00000
    479       9.2678      0.00000
    480       9.2774      0.00000
    481       9.2896      0.00000
    482       9.3104      0.00000
    483       9.3218      0.00000
    484       9.3441      0.00000
    485       9.3658      0.00000
    486       9.3886      0.00000
    487       9.4047      0.00000
    488       9.4176      0.00000
    489       9.4204      0.00000
    490       9.4419      0.00000
    491       9.4719      0.00000
    492       9.4844      0.00000
    493       9.4872      0.00000
    494       9.5071      0.00000
    495       9.5333      0.00000
    496       9.5404      0.00000
    497       9.5745      0.00000
    498       9.5962      0.00000
    499       9.6056      0.00000
    500       9.6343      0.00000
    501       9.6518      0.00000
    502       9.6674      0.00000
    503       9.6753      0.00000
    504       9.6905      0.00000
    505       9.7000      0.00000
    506       9.7136      0.00000
    507       9.7242      0.00000
    508       9.7478      0.00000
    509       9.7590      0.00000
    510       9.7858      0.00000
    511       9.8191      0.00000
    512       9.8623      0.00000
    513       9.8851      0.00000
    514       9.9067      0.00000
    515       9.9196      0.00000
    516       9.9377      0.00000
    517       9.9841      0.00000
    518      10.0066      0.00000
    519      10.0446      0.00000
    520      10.0872      0.00000
    521      10.1247      0.00000
    522      10.1600      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.029   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.029  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.276
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.276   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.086   0.250   0.168  -0.037   0.110   0.074
  0.523   0.138  -0.081   0.231   0.156  -0.020   0.060   0.041
 -0.086  -0.081   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.250   0.231  -0.037   2.378   0.114  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.114   2.265  -0.031   0.081   0.308
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.110   0.060  -0.036   0.377   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16904.93967-16783.92065-15838.85241    25.17687   -14.73174   -30.57298
  Hartree  5579.84817  5625.18040  6117.94595     2.28076     7.59682    -7.14539
  E(xc)   -4053.46132 -4052.82232 -4048.70799     0.21297    -0.26149    -0.09060
  Local   -1948.38895 -2091.83184 -3491.27009   -16.14773    -3.59458    30.54960
  n-local -2182.61667 -2181.60432 -2199.15106     1.21929     0.77921    -0.67799
  augment  1164.05703  1162.49277  1166.13292    -0.87502     0.52407     0.57761
  Kinetic 15134.02478 15108.91154 15077.90297   -15.19609     9.18274     7.00582
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.57314   -49.69093   -52.09623    -3.32896    -0.50497    -0.35393
  in kB     -46.52049   -48.59142   -50.94350    -3.25530    -0.49380    -0.34610
  external pressure =      -48.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.951E+02 0.514E+01 0.970E+02   -.113E+03 0.428E+01 -.124E+03   0.179E+02 -.942E+01 0.265E+02   0.255E-03 0.110E-04 0.835E-04
   0.122E+03 0.261E+01 0.103E+03   -.143E+03 0.442E+01 -.129E+03   0.213E+02 -.701E+01 0.263E+02   0.283E-03 0.286E-04 0.800E-04
   0.950E+02 0.198E+01 0.945E+02   -.112E+03 0.796E+01 -.120E+03   0.166E+02 -.994E+01 0.255E+02   0.259E-03 0.164E-05 0.337E-03
   -.100E+03 -.145E+01 -.955E+02   0.117E+03 -.987E+01 0.122E+03   -.168E+02 0.113E+02 -.268E+02   -.269E-03 0.237E-04 -.233E-03
   -.927E+02 -.752E+01 -.105E+03   0.110E+03 -.216E+01 0.132E+03   -.166E+02 0.968E+01 -.271E+02   -.260E-03 -.365E-04 -.155E-03
   -.882E+02 -.108E+01 -.104E+03   0.105E+03 -.956E+01 0.132E+03   -.165E+02 0.106E+02 -.277E+02   -.268E-03 0.159E-04 -.290E-03
   -.512E+02 0.783E+02 0.974E+02   0.522E+02 -.983E+02 -.124E+03   -.102E+01 0.200E+02 0.265E+02   -.132E-03 0.188E-03 0.753E-04
   -.733E+02 0.964E+02 0.104E+03   0.778E+02 -.118E+03 -.130E+03   -.459E+01 0.218E+02 0.265E+02   -.183E-03 0.217E-03 0.787E-04
   -.486E+02 0.812E+02 0.950E+02   0.485E+02 -.101E+03 -.121E+03   0.209E+00 0.196E+02 0.255E+02   -.133E-03 0.236E-03 0.334E-03
   0.538E+02 -.830E+02 -.870E+02   -.525E+02 0.103E+03 0.113E+03   -.117E+01 -.199E+02 -.262E+02   0.146E-03 -.205E-03 -.204E-03
   0.528E+02 -.754E+02 -.105E+03   -.537E+02 0.950E+02 0.132E+03   0.743E+00 -.192E+02 -.272E+02   0.188E-03 -.194E-03 -.171E-03
   0.439E+02 -.761E+02 -.104E+03   -.430E+02 0.958E+02 0.131E+03   -.897E+00 -.197E+02 -.275E+02   0.121E-03 -.223E-03 -.284E-03
   -.411E+02 -.825E+02 0.973E+02   0.580E+02 0.927E+02 -.124E+03   -.168E+02 -.102E+02 0.267E+02   -.107E-03 -.214E-03 0.845E-04
   -.540E+02 -.942E+02 0.105E+03   0.726E+02 0.106E+03 -.132E+03   -.187E+02 -.119E+02 0.269E+02   -.173E-03 -.234E-03 0.155E-03
   -.450E+02 -.807E+02 0.940E+02   0.621E+02 0.899E+02 -.120E+03   -.170E+02 -.903E+01 0.255E+02   -.123E-03 -.216E-03 0.324E-03
   0.451E+02 0.854E+02 -.986E+02   -.626E+02 -.930E+02 0.125E+03   0.175E+02 0.764E+01 -.268E+02   0.125E-03 0.210E-03 -.236E-03
   0.392E+02 0.781E+02 -.105E+03   -.559E+02 -.869E+02 0.134E+03   0.165E+02 0.835E+01 -.282E+02   0.838E-04 0.264E-03 -.175E-03
   0.423E+02 0.763E+02 -.105E+03   -.595E+02 -.851E+02 0.133E+03   0.173E+02 0.885E+01 -.278E+02   0.120E-03 0.212E-03 -.290E-03
   -.920E+02 -.777E+01 0.982E+02   0.110E+03 -.108E+01 -.125E+03   -.177E+02 0.885E+01 0.271E+02   -.245E-03 -.315E-04 0.188E-03
   -.862E+02 -.403E+01 0.101E+03   0.103E+03 -.611E+01 -.129E+03   -.169E+02 0.101E+02 0.290E+02   -.246E-03 0.369E-05 0.261E-04
   -.923E+02 -.353E+01 0.984E+02   0.110E+03 -.598E+01 -.125E+03   -.173E+02 0.951E+01 0.261E+02   -.240E-03 -.118E-04 0.410E-03
   0.856E+02 -.221E+01 -.106E+03   -.101E+03 0.130E+02 0.133E+03   0.159E+02 -.108E+02 -.274E+02   0.271E-03 -.172E-04 -.254E-03
   0.919E+02 -.471E+01 -.861E+02   -.108E+03 0.155E+02 0.113E+03   0.157E+02 -.108E+02 -.268E+02   0.252E-03 -.374E-04 -.420E-03
   0.855E+02 0.142E+01 -.104E+03   -.102E+03 0.900E+01 0.133E+03   0.163E+02 -.104E+02 -.283E+02   0.172E-03 0.236E-04 0.130E-03
   0.552E+02 -.799E+02 0.972E+02   -.560E+02 0.100E+03 -.124E+03   0.802E+00 -.204E+02 0.270E+02   0.162E-03 -.193E-03 0.183E-03
   0.492E+02 -.752E+02 0.965E+02   -.485E+02 0.946E+02 -.124E+03   -.542E+00 -.195E+02 0.283E+02   0.143E-03 -.174E-03 -.427E-05
   0.506E+02 -.784E+02 0.985E+02   -.508E+02 0.981E+02 -.125E+03   0.225E+00 -.197E+02 0.263E+02   0.134E-03 -.199E-03 0.405E-03
   -.433E+02 0.758E+02 -.105E+03   0.418E+02 -.950E+02 0.132E+03   0.153E+01 0.193E+02 -.273E+02   -.117E-03 0.233E-03 -.251E-03
   -.458E+02 0.773E+02 -.873E+02   0.439E+02 -.971E+02 0.114E+03   0.179E+01 0.200E+02 -.264E+02   -.109E-03 0.217E-03 -.392E-03
   -.449E+02 0.740E+02 -.104E+03   0.437E+02 -.934E+02 0.132E+03   0.117E+01 0.194E+02 -.284E+02   -.109E-03 0.166E-03 0.106E-03
   0.406E+02 0.878E+02 0.969E+02   -.575E+02 -.100E+03 -.124E+03   0.168E+02 0.124E+02 0.267E+02   0.991E-04 0.251E-03 0.218E-03
   0.459E+02 0.783E+02 0.110E+03   -.630E+02 -.864E+02 -.137E+03   0.169E+02 0.762E+01 0.284E+02   0.226E-04 0.205E-03 -.108E-03
   0.437E+02 0.832E+02 0.976E+02   -.607E+02 -.935E+02 -.124E+03   0.170E+02 0.103E+02 0.260E+02   0.964E-04 0.207E-03 0.385E-03
   -.454E+02 -.743E+02 -.104E+03   0.631E+02 0.831E+02 0.131E+03   -.177E+02 -.876E+01 -.271E+02   -.155E-03 -.222E-03 -.261E-03
   -.471E+02 -.413E+02 -.926E+02   0.634E+02 0.488E+02 0.118E+03   -.166E+02 -.863E+01 -.251E+02   -.717E-04 -.924E-04 -.369E-03
   -.438E+02 -.772E+02 -.103E+03   0.614E+02 0.864E+02 0.131E+03   -.177E+02 -.919E+01 -.281E+02   -.793E-04 -.171E-03 0.147E-03
   -.657E+02 -.234E+02 -.490E+01   0.914E+02 0.425E+02 0.543E+01   -.257E+02 -.191E+02 -.628E+00   -.101E-03 0.398E-05 -.769E-04
   -.664E+02 -.227E+02 0.726E+01   0.911E+02 0.437E+02 -.726E+01   -.246E+02 -.209E+02 0.180E+00   -.703E-04 0.214E-04 -.178E-03
   -.631E+02 -.238E+02 -.332E+01   0.889E+02 0.429E+02 0.405E+01   -.258E+02 -.191E+02 -.809E+00   -.447E-04 0.627E-04 0.279E-03
   0.660E+02 0.236E+02 -.123E+01   -.921E+02 -.424E+02 0.130E+01   0.261E+02 0.187E+02 -.171E+00   0.941E-04 -.650E-04 0.226E-04
   0.688E+02 0.272E+02 0.856E+01   -.945E+02 -.466E+02 -.101E+02   0.257E+02 0.194E+02 0.178E+01   0.109E-03 0.387E-05 -.121E-03
   0.629E+02 0.241E+02 -.168E+01   -.887E+02 -.434E+02 0.198E+01   0.258E+02 0.192E+02 -.416E+00   0.982E-04 -.154E-04 0.826E-04
   0.524E+02 -.414E+02 -.482E+01   -.818E+02 0.542E+02 0.518E+01   0.294E+02 -.128E+02 -.472E+00   0.503E-04 -.943E-04 -.787E-04
   0.587E+02 -.312E+02 0.511E+01   -.893E+02 0.432E+02 -.521E+01   0.303E+02 -.120E+02 0.189E+00   0.472E-04 -.710E-04 -.203E-03
   0.526E+02 -.452E+02 -.201E+01   -.820E+02 0.582E+02 0.244E+01   0.294E+02 -.130E+02 -.508E+00   -.402E-04 -.652E-04 0.291E-03
   -.526E+02 0.490E+02 -.316E+01   0.818E+02 -.618E+02 0.324E+01   -.292E+02 0.128E+02 -.158E+00   -.125E-04 0.769E-04 0.346E-04
   -.579E+02 0.341E+02 0.695E+01   0.883E+02 -.461E+02 -.771E+01   -.306E+02 0.119E+02 0.944E+00   -.926E-04 0.701E-04 -.101E-03
   -.524E+02 0.433E+02 -.209E+01   0.819E+02 -.560E+02 0.235E+01   -.295E+02 0.127E+02 -.363E+00   -.338E-04 0.850E-04 0.796E-04
   0.112E+02 0.661E+02 -.698E+00   -.752E+01 -.979E+02 0.659E+00   -.370E+01 0.318E+02 -.688E-01   0.563E-04 0.929E-04 -.770E-04
   -.926E+01 0.594E+02 0.987E+01   0.157E+02 -.909E+02 -.102E+02   -.633E+01 0.314E+02 0.480E+00   0.352E-04 0.568E-04 -.184E-03
   0.108E+02 0.677E+02 -.892E+00   -.716E+01 -.995E+02 0.117E+01   -.371E+01 0.318E+02 -.354E+00   0.700E-04 -.777E-05 0.278E-03
   -.933E+01 -.695E+02 -.872E+01   0.588E+01 0.101E+03 0.941E+01   0.343E+01 -.319E+02 -.777E+00   -.667E-04 -.483E-04 0.372E-04
   -.998E+01 -.696E+02 -.966E+00   0.609E+01 0.101E+03 0.712E+00   0.392E+01 -.320E+02 0.517E+00   -.294E-04 -.585E-04 -.113E-03
   -.104E+02 -.667E+02 -.406E+01   0.664E+01 0.986E+02 0.466E+01   0.380E+01 -.319E+02 -.701E+00   -.601E-04 -.749E-04 0.860E-04
   -.858E+02 0.128E+02 -.488E+00   0.114E+03 0.195E+01 -.273E+00   -.285E+02 -.148E+02 0.660E+00   -.108E-03 0.164E-04 -.764E-04
   -.711E+02 -.502E+01 0.293E+02   0.979E+02 0.208E+02 -.331E+02   -.269E+02 -.158E+02 0.396E+01   -.407E-04 0.144E-04 -.166E-03
   -.861E+02 0.121E+02 0.175E+01   0.115E+03 0.276E+01 -.228E+01   -.285E+02 -.149E+02 0.461E+00   -.737E-04 0.262E-04 0.270E-03
   0.856E+02 -.170E+02 -.458E+00   -.114E+03 0.224E+01 -.251E+00   0.285E+02 0.147E+02 0.623E+00   0.682E-04 -.351E-04 0.357E-04
   0.837E+02 -.104E+02 -.773E+01   -.112E+03 -.485E+01 0.866E+01   0.279E+02 0.153E+02 -.660E+00   0.495E-04 0.155E-04 -.116E-03
   0.857E+02 -.136E+02 0.109E+00   -.114E+03 -.125E+01 -.400E+00   0.284E+02 0.148E+02 0.194E+00   0.853E-04 -.362E-04 0.915E-04
   0.324E+02 -.803E+02 0.130E+01   -.594E+02 0.975E+02 -.220E+01   0.270E+02 -.173E+02 0.794E+00   0.443E-04 -.107E-03 -.655E-04
   0.471E+02 -.588E+02 0.124E+02   -.746E+02 0.742E+02 -.149E+02   0.275E+02 -.154E+02 0.257E+01   0.282E-04 -.793E-04 -.178E-03
   0.319E+02 -.810E+02 0.469E+01   -.590E+02 0.984E+02 -.551E+01   0.272E+02 -.174E+02 0.750E+00   0.451E-04 -.965E-04 0.273E-03
   -.335E+02 0.861E+02 0.230E+00   0.607E+02 -.104E+03 -.907E+00   -.272E+02 0.176E+02 0.594E+00   -.171E-05 0.797E-04 0.294E-04
   -.336E+02 0.764E+02 -.399E+01   0.608E+02 -.926E+02 0.483E+01   -.271E+02 0.160E+02 -.586E+00   -.334E-04 0.238E-04 -.112E-03
   -.312E+02 0.812E+02 -.277E+01   0.582E+02 -.984E+02 0.282E+01   -.271E+02 0.172E+02 -.146E+00   -.708E-05 0.915E-04 0.775E-04
   0.554E+02 0.681E+02 -.507E+01   -.569E+02 -.100E+03 0.492E+01   0.148E+01 0.321E+02 0.479E-01   0.683E-04 0.914E-04 -.731E-04
   0.376E+02 0.705E+02 -.114E+01   -.371E+02 -.102E+03 0.235E+01   -.567E+00 0.316E+02 -.115E+01   0.296E-04 -.462E-05 -.231E-03
   0.537E+02 0.690E+02 0.473E+00   -.551E+02 -.101E+03 -.631E+00   0.139E+01 0.323E+02 0.776E-01   0.510E-04 0.573E-04 0.283E-03
   -.545E+02 -.665E+02 0.945E+01   0.559E+02 0.986E+02 -.116E+02   -.142E+01 -.321E+02 0.208E+01   -.844E-04 -.775E-04 0.331E-04
   -.526E+02 -.631E+02 0.643E+01   0.534E+02 0.950E+02 -.698E+01   -.858E+00 -.322E+02 0.717E+00   -.342E-04 -.107E-03 -.970E-04
   -.543E+02 -.677E+02 0.102E+01   0.556E+02 0.998E+02 -.155E+01   -.139E+01 -.320E+02 0.431E+00   -.836E-04 -.427E-04 0.846E-04
   -.354E+00 0.726E-02 0.241E+02   0.350E+00 0.184E+00 -.568E+02   0.495E-02 -.191E+00 0.326E+02   -.982E-05 0.273E-05 0.624E-04
   -.441E+02 -.927E+02 0.387E+02   0.529E+02 0.118E+03 -.437E+02   -.893E+01 -.255E+02 0.470E+01   -.592E-04 -.945E-04 -.217E-03
   0.190E+00 0.282E+00 0.340E+02   -.262E+00 -.201E+00 -.660E+02   0.772E-01 -.719E-01 0.318E+02   0.240E-05 0.139E-04 0.485E-03
   -.508E-01 -.168E+01 0.728E+01   -.109E+00 0.222E+01 -.399E+02   0.177E+00 -.511E+00 0.324E+02   -.483E-06 0.836E-05 0.184E-03
   0.150E+02 0.239E+02 0.675E+00   -.322E+02 -.524E+02 -.200E+02   0.169E+02 0.279E+02 0.191E+02   -.748E-04 -.631E-04 -.209E-03
   -.124E+00 0.202E+00 0.279E+02   0.745E-01 -.192E+00 -.605E+02   0.494E-01 -.109E-01 0.326E+02   -.932E-05 0.105E-04 0.203E-03
   0.106E+03 0.454E+02 -.999E+01   -.104E+03 -.462E+02 0.102E+02   -.193E+01 0.827E+00 -.111E-01   0.179E-03 0.206E-03 -.115E-03
   0.123E+03 0.104E+03 0.186E+02   -.120E+03 -.104E+03 -.196E+02   -.270E+01 -.663E+00 0.798E+00   0.170E-03 0.222E-03 -.226E-03
   0.109E+03 0.470E+02 0.861E+01   -.106E+03 -.476E+02 -.732E+01   -.209E+01 0.689E+00 -.997E+00   0.781E-04 0.222E-03 0.428E-03
   -.112E+03 -.513E+02 -.175E+02   0.110E+03 0.523E+02 0.175E+02   0.185E+01 -.880E+00 0.252E+00   -.217E-03 -.192E-03 -.201E-05
   -.103E+03 -.342E+02 0.144E+02   0.997E+02 0.323E+02 -.153E+02   0.307E+01 0.125E+01 -.469E-02   -.143E-03 -.153E-03 -.188E-03
   -.108E+03 -.491E+02 0.154E+01   0.106E+03 0.498E+02 -.861E+00   0.198E+01 -.716E+00 -.488E+00   -.207E-03 -.165E-03 0.135E-03
   -.957E+02 0.699E+02 -.769E+01   0.954E+02 -.677E+02 0.792E+01   0.319E+00 -.213E+01 -.372E-01   -.269E-03 0.124E-03 -.101E-03
   -.119E+03 0.440E+02 0.275E+02   0.120E+03 -.425E+02 -.277E+02   -.164E+00 -.160E+01 0.263E+00   -.236E-03 0.105E-03 -.279E-03
   -.930E+02 0.715E+02 0.984E+01   0.924E+02 -.694E+02 -.872E+01   0.414E+00 -.210E+01 -.893E+00   -.237E-03 -.221E-04 0.416E-03
   0.955E+02 -.760E+02 -.189E+02   -.955E+02 0.739E+02 0.187E+02   -.755E-01 0.209E+01 0.335E+00   0.292E-03 -.555E-04 0.404E-04
   0.869E+02 -.647E+02 0.146E+02   -.812E+02 0.614E+02 -.149E+02   -.390E+01 0.272E+01 -.757E-01   0.206E-03 -.406E-04 -.147E-03
   0.953E+02 -.691E+02 0.360E+00   -.949E+02 0.670E+02 0.312E+00   -.333E+00 0.206E+01 -.476E+00   0.259E-03 -.102E-03 0.138E-03
   -.111E+02 -.118E+03 -.642E+01   0.945E+01 0.117E+03 0.671E+01   0.162E+01 0.135E+01 -.959E-01   0.495E-04 -.277E-03 -.104E-03
   0.446E+02 -.125E+03 0.238E+02   -.458E+02 0.125E+03 -.241E+02   0.433E+00 0.133E+01 0.392E+00   0.164E-03 -.203E-03 -.204E-03
   -.133E+02 -.116E+03 0.920E+01   0.118E+02 0.114E+03 -.816E+01   0.154E+01 0.142E+01 -.824E+00   0.134E-03 -.202E-03 0.444E-03
   0.867E+01 0.119E+03 -.253E+02   -.693E+01 -.118E+03 0.250E+02   -.170E+01 -.112E+01 0.536E+00   -.894E-04 0.280E-03 0.349E-04
   0.188E+02 0.108E+03 0.149E+02   -.208E+02 -.103E+03 -.154E+02   0.716E+00 -.391E+01 0.601E-01   -.435E-04 0.181E-03 -.158E-03
   0.122E+02 0.117E+03 0.131E+01   -.106E+02 -.116E+03 -.590E+00   -.164E+01 -.133E+01 -.523E+00   -.444E-04 0.263E-03 0.145E-03
   -.111E+01 0.128E+01 -.585E+02   0.147E+01 -.130E+01 0.579E+02   -.332E+00 0.447E-01 0.601E+00   -.181E-04 0.387E-05 -.242E-03
   -.440E+00 0.109E+01 -.449E+02   0.198E+00 -.952E+00 0.455E+02   0.215E+00 -.851E-01 -.569E+00   -.609E-05 -.233E-04 0.153E-03
   0.125E+01 0.147E+01 -.627E+02   -.121E+01 -.144E+01 0.632E+02   -.480E-01 -.239E-01 -.264E+00   0.291E-05 0.594E-05 -.272E-03
   0.692E+01 0.102E+02 0.370E+02   -.668E+01 -.997E+01 -.376E+02   -.248E+00 -.198E+00 0.722E+00   0.714E-05 -.152E-04 -.361E-04
   -.238E+01 -.359E+01 0.637E+02   0.242E+01 0.351E+01 -.634E+02   0.543E-02 0.923E-01 -.378E+00   0.370E-04 -.200E-04 0.260E-03
   -.295E+00 -.170E+00 0.422E+02   0.320E+00 0.166E+00 -.420E+02   -.255E-01 0.654E-02 0.727E-02   0.960E-05 -.117E-04 -.714E-05
   0.552E+01 0.170E+01 -.741E+02   -.538E+01 -.169E+01 0.741E+02   -.144E+00 -.136E-01 0.237E+00   0.873E-06 -.125E-04 -.118E-03
   0.374E+01 -.166E+02 -.213E+02   -.372E+01 0.164E+02 0.208E+02   0.166E-01 0.223E+00 -.908E-01   0.367E-04 -.100E-04 -.428E-03
   0.217E+00 0.181E+01 -.474E+02   -.215E+00 -.179E+01 0.485E+02   -.104E-02 -.109E-01 -.869E+00   0.556E-05 -.896E-05 0.326E-03
   -.564E+01 0.190E+01 0.344E+02   0.562E+01 -.191E+01 -.347E+02   0.233E-01 0.114E-01 0.492E+00   -.112E-04 -.118E-04 0.110E-03
   -.935E+01 0.111E+02 0.696E+02   0.921E+01 -.106E+02 -.705E+02   0.115E+00 -.361E+00 0.454E+00   -.212E-04 -.459E-04 -.237E-03
   -.104E+01 -.199E+01 0.566E+02   0.101E+01 0.196E+01 -.558E+02   0.282E-01 0.278E-01 -.572E+00   -.772E-05 -.304E-05 0.533E-03
   0.103E+02 0.408E+02 -.221E+01   -.113E+02 -.401E+02 0.256E+01   0.993E+00 -.756E+00 -.107E+00   0.145E-03 -.361E-05 -.914E-04
   0.159E+02 0.283E+02 0.135E+02   -.176E+02 -.275E+02 -.138E+02   0.156E+01 -.725E+00 -.105E+00   0.155E-03 -.181E-04 -.169E-03
   0.808E+01 0.415E+02 -.234E+00   -.898E+01 -.407E+02 0.121E+01   0.996E+00 -.785E+00 -.708E+00   0.106E-03 -.983E-05 0.228E-03
   -.891E+01 -.440E+02 -.159E+01   0.100E+02 0.431E+02 0.189E+01   -.105E+01 0.883E+00 -.276E-01   -.163E-03 0.910E-05 -.168E-05
   -.118E+02 -.431E+02 -.155E+01   0.128E+02 0.423E+02 0.110E+00   -.111E+01 0.832E+00 0.585E+00   -.132E-03 0.103E-04 -.352E-04
   -.936E+01 -.416E+02 -.504E+00   0.104E+02 0.409E+02 0.110E+01   -.101E+01 0.736E+00 -.352E+00   -.161E-03 0.459E-05 0.484E-04
   -.410E+02 -.129E+02 -.160E+01   0.408E+02 0.115E+02 0.194E+01   0.183E+00 0.130E+01 -.102E+00   -.587E-04 0.117E-03 -.957E-04
   -.418E+02 0.948E+00 0.985E+01   0.417E+02 -.275E+01 -.103E+02   -.239E-01 0.156E+01 0.116E+00   -.714E-04 0.134E-03 -.167E-03
   -.398E+02 -.131E+02 0.548E+00   0.396E+02 0.120E+02 0.388E+00   0.197E+00 0.122E+01 -.674E+00   -.397E-04 0.111E-03 0.212E-03
   0.444E+02 0.131E+02 0.137E+01   -.441E+02 -.118E+02 -.117E+01   -.309E+00 -.120E+01 0.452E-01   0.863E-04 -.144E-03 0.336E-06
   0.428E+02 0.155E+02 0.123E-01   -.428E+02 -.140E+02 -.102E+01   -.789E-01 -.154E+01 0.185E+00   0.840E-04 -.955E-04 -.612E-04
   0.411E+02 0.123E+02 -.119E+01   -.409E+02 -.111E+02 0.174E+01   -.123E+00 -.123E+01 -.310E+00   0.796E-04 -.136E-03 0.496E-04
   0.319E+02 -.279E+02 -.326E+01   -.307E+02 0.284E+02 0.361E+01   -.117E+01 -.486E+00 -.109E+00   -.848E-04 -.125E-03 -.853E-04
   0.206E+02 -.206E+02 0.718E+01   -.195E+02 0.218E+02 -.828E+01   -.542E+00 -.694E+00 0.121E+01   -.745E-04 -.125E-03 -.104E-03
   0.321E+02 -.293E+02 -.110E+01   -.309E+02 0.297E+02 0.202E+01   -.118E+01 -.401E+00 -.683E+00   -.689E-04 -.881E-04 0.238E-03
   -.310E+02 0.321E+02 -.725E-01   0.298E+02 -.325E+02 0.550E-01   0.120E+01 0.465E+00 0.203E+00   0.804E-04 0.117E-03 0.658E-05
   -.317E+02 0.255E+02 0.571E+01   0.315E+02 -.257E+02 -.568E+01   0.831E+00 0.681E+00 -.276E+00   -.437E-04 0.701E-04 -.127E-03
   -.313E+02 0.295E+02 -.810E+00   0.301E+02 -.300E+02 0.147E+01   0.115E+01 0.507E+00 -.412E+00   0.665E-04 0.141E-03 0.372E-04
   -.203E-01 0.351E+00 -.821E+02   0.205E-01 -.517E+00 0.902E+02   -.230E-01 0.127E+00 -.794E+01   0.117E-07 0.279E-06 0.911E-04
   -.563E+00 -.847E+00 -.799E+02   0.115E+01 0.179E+01 0.884E+02   0.163E-01 0.233E-01 -.815E+01   -.362E-05 -.148E-05 -.211E-05
   -.152E+00 -.361E-01 -.758E+02   0.165E+00 0.386E-01 0.837E+02   -.127E-01 -.394E-02 -.787E+01   -.845E-06 0.105E-05 0.550E-04
   -.680E-01 0.344E+00 -.757E+02   0.638E-01 -.384E+00 0.836E+02   0.301E-02 0.391E-01 -.788E+01   -.907E-06 0.128E-06 0.620E-04
   -.223E+02 -.340E+02 0.497E+02   0.244E+02 0.380E+02 -.548E+02   -.264E+01 -.443E+01 0.506E+01   0.182E-05 0.122E-04 -.251E-04
   -.212E+00 0.137E+00 -.750E+02   0.230E+00 -.164E+00 0.829E+02   -.196E-01 0.232E-01 -.787E+01   0.365E-07 0.114E-05 0.825E-04
   0.101E+02 0.199E+02 -.103E+02   -.114E+02 -.233E+02 0.115E+02   0.186E+01 0.523E+01 -.134E+01   -.140E-04 -.376E-04 -.391E-04
 -----------------------------------------------------------------------------------------------
   -.141E+01 -.275E+00 -.115E+03   0.323E-12 0.540E-12 -.158E-12   0.141E+01 0.280E+00 0.115E+03   -.255E-03 -.943E-04 0.694E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84301      0.70367      0.42845        -0.033051      0.005438     -0.164859
      2.62356      0.62611      7.40518         0.235392      0.027489      0.079112
      2.82880      0.69231     14.24974        -0.188050      0.006048     -0.206962
      1.87601      7.55083      6.40089        -0.114761      0.004071     -0.213916
      1.93813      7.56771     13.27232         0.400209      0.000239      0.251877
      1.88414      7.55640     20.20993        -0.026865      0.006611     -0.164353
      7.57690      2.12472      0.43975         0.012796     -0.029732     -0.166098
      7.71499      2.03183      7.41695        -0.091634      0.256422      0.052274
      7.53815      2.10925     14.26286         0.115537     -0.137610     -0.198381
     -2.62810      6.11752      6.35819         0.068265     -0.068788     -0.198090
     -2.81758      6.16671     13.24777        -0.186859      0.361407      0.232835
     -2.69881      6.13972     20.19920         0.003950     -0.029808     -0.167851
      3.95486      5.47826      0.42328         0.020994      0.021145     -0.170761
      3.99945      5.52860      7.32633        -0.173834     -0.339425     -0.112054
      3.94740      5.44032     14.26079         0.061016      0.126467     -0.138112
      0.85145      2.97856      6.42602         0.025955      0.044662     -0.100533
      0.82255      2.81672     13.27943        -0.218715     -0.431032      0.041273
      0.83535      2.88996     20.21214         0.022128      0.021326     -0.168376
      1.95471      7.63845      3.89990         0.006631      0.000213     -0.172840
      1.81550      7.54604     10.76331        -0.200723     -0.005717      0.701884
      1.93747      7.60063     17.70887         0.040384     -0.005022     -0.169281
      2.93612      0.74993      2.93025         0.033653     -0.006493     -0.169921
      2.89409      0.75411      9.87247         0.129940      0.078463      0.536376
      2.89766      0.71458     16.74953        -0.004368      0.001649     -0.164660
     -2.72565      6.16905      3.86180        -0.000523      0.012501     -0.165661
     -2.67457      6.10998     10.74845         0.125695     -0.082809      0.698076
     -2.74520      6.15201     17.69751        -0.013082      0.038690     -0.169541
      7.46698      2.17222      2.93902        -0.008128      0.035559     -0.168874
      7.43952      2.15124      9.88448        -0.079500      0.223522      0.468529
      7.45840      2.16088     16.76245         0.002963      0.003069     -0.161280
      0.84955      2.74676      3.92604        -0.009941     -0.012680     -0.137396
      0.81455      2.82136     10.77825        -0.186540     -0.505564      0.636138
      0.82776      2.80937     17.71041        -0.025592     -0.041594     -0.177615
      3.97659      5.41938      2.92346        -0.025601     -0.029051     -0.179061
      3.96612      5.60082      9.80460        -0.407242     -1.111518      0.371991
      3.95533      5.39993     16.76021        -0.004701      0.001172     -0.151298
     -0.82636      4.03915      1.69308         0.002374     -0.000762     -0.104388
     -0.84684      4.04895      8.63781         0.111678      0.091093      0.179111
     -0.84496      4.02143     15.50147        -0.002548     -0.040343     -0.082195
      5.64948      4.26792      5.11423         0.007339     -0.021138     -0.098757
      5.61014      4.24310     11.98168         0.054958      0.055512      0.279666
      5.63172      4.25162     18.95180         0.000936      0.002155     -0.109729
      1.72655      5.54958      1.68593        -0.000181     -0.001802     -0.110274
      1.72661      5.56957      8.55810        -0.268465     -0.062522      0.089387
      1.71259      5.52783     15.50537         0.033010     -0.006925     -0.078067
      3.08115      2.76522      5.16429        -0.000750     -0.006721     -0.082511
      3.06391      2.75227     12.02070        -0.258633     -0.052444      0.187584
      3.07063      2.75763     18.94767        -0.003172     -0.001318     -0.108336
     -0.84775      7.01482      1.66424        -0.000685     -0.000362     -0.108260
     -0.89175      7.01206      8.58835         0.065636     -0.042672      0.153188
     -0.87823      6.98716     15.47957        -0.025782      0.042099     -0.074713
      5.67269      1.31761      5.17754        -0.018980      0.022896     -0.087838
      5.62459      1.27063     12.04963         0.035358     -0.024582      0.262437
      5.64491      1.29055     18.96320         0.001992     -0.002557     -0.106022
      5.04238      1.05204      1.61876         0.001985      0.001876     -0.101137
      4.91649      1.07026      8.43640        -0.114237      0.053240      0.129208
      5.01974      1.02428     15.44590        -0.038706     -0.016962     -0.074076
     -0.24033      7.28549      5.10034        -0.029884     -0.014720     -0.085955
     -0.26651      7.23288     12.10698        -0.173483      0.041238      0.269831
     -0.24350      7.25134     18.92036         0.001035      0.000068     -0.097274
      6.16516      3.85340      1.62200        -0.002838      0.000157     -0.102698
      6.18009      3.77741      8.47458         0.014992     -0.091093      0.101287
      6.14747      3.84373     15.44298         0.038140     -0.021275     -0.071418
     -1.34098      4.42741      5.06136         0.029621     -0.010574     -0.083051
     -1.38162      4.44475     12.09022         0.085355     -0.176866      0.252651
     -1.36255      4.44369     18.92735        -0.001355     -0.000106     -0.098234
      3.16283      3.42254      1.65083        -0.001578     -0.005968     -0.098920
      3.21260      3.49781      8.61640        -0.065370     -0.266937      0.060772
      3.14626      3.39766     15.47906        -0.017155      0.018760     -0.080312
      1.63979      4.88730      5.03424        -0.022879     -0.006834     -0.085783
      1.60711      4.85423     12.02692        -0.001759     -0.174055      0.163788
      1.62525      4.87793     18.90985        -0.001179     -0.003767     -0.103940
      0.01446      0.01521      1.90980         0.001261      0.000534     -0.076362
      4.62650      8.01725      9.32355        -0.138358     -0.475240     -0.264616
      4.76760      8.27072     15.73655         0.005037      0.009135     -0.227031
      0.01772      0.00704      5.34639         0.017324      0.029777     -0.173693
      9.52895      0.00238     12.11982        -0.321442     -0.511263     -0.315122
      0.00670      0.01006     19.17317        -0.000244     -0.000624     -0.081763
      1.20384      2.08723      1.64824        -0.003622     -0.011886      0.194438
      1.23835      2.23703      8.57753        -0.338115     -0.736319     -0.237874
      1.19055      2.06516     15.51383         0.067265      0.114337      0.293789
      3.58907      6.22738      5.06155         0.044603      0.072093      0.267314
      3.55312      6.16536     12.11857        -0.374254     -0.658381     -0.953147
      3.58304      6.21077     18.94154        -0.003352     -0.008384      0.195613
      7.17388      0.01716      1.64226         0.009539      0.000530      0.195181
      6.97019      0.02036      8.57337         1.121223     -0.167536      0.065515
      7.15752      0.00562     15.51106        -0.154981     -0.019911      0.222786
      2.39545      0.02108      5.06814        -0.084054     -0.019446      0.187544
      2.41313      0.00177     12.06445         1.825705     -0.546199     -0.420665
      2.39915      0.00870     18.94058         0.007885     -0.001205      0.196226
     -3.56928      6.21646      1.62970        -0.007614      0.006525      0.195713
     -3.31192      6.08121      8.51836        -0.726555      0.765850      0.035566
      5.96866      6.20669     15.50243         0.084979     -0.127773      0.220084
     -1.18326      2.06892      5.08592         0.032183     -0.077334      0.190289
      8.31666      2.11070     12.07813        -1.316863      1.252552     -0.434660
     -1.19022      2.08184     18.94624        -0.005948      0.006120      0.196041
      0.02960      5.51907      6.80260         0.028347      0.021648      0.010630
      0.00626      5.49322     13.81661        -0.027679      0.055770     -0.020550
      0.01839      5.52275     20.66808        -0.000548      0.000085      0.194911
      4.77281      2.84318      6.78446        -0.011491      0.049920      0.067492
      4.75798      2.76740     13.76711         0.041003      0.010405     -0.097345
      4.77487      2.78050     20.64460        -0.000485      0.001807      0.196157
      4.80204      2.76330      3.36466         0.001642      0.001621      0.180176
      4.79662      2.69636     10.32458         0.034236      0.079122     -0.533190
      4.78817      2.75559     17.23389         0.001127      0.000240      0.178107
      0.00226      5.56194      3.34069         0.002198      0.004337      0.187698
     -0.00330      5.55555     10.34244        -0.021872      0.135478     -0.514151
     -0.00911      5.52401     17.21814        -0.000727      0.005572      0.171853
      3.68862      0.27313      1.65622        -0.003029      0.001115      0.240001
      3.58223      0.26302      8.57217        -0.128017      0.046051     -0.394730
      3.66432      0.24829     15.48606         0.101718     -0.066779      0.265327
      1.11831      8.05511      5.13764         0.068737     -0.045196      0.265099
      1.08619      8.01188     12.05688        -0.049196      0.055098     -0.855373
      1.10953      8.03218     18.95173        -0.008935      0.000918      0.238693
      7.51582      3.06938      1.66954        -0.003958     -0.003624      0.241368
      7.54526      3.02001      8.60174        -0.092461     -0.241629     -0.328529
      7.49481      3.05572     15.49745        -0.016306      0.099018      0.263103
     -2.68365      5.22223      5.08702        -0.015609      0.055508      0.246491
     -2.73654      5.22046     12.02591        -0.083346     -0.107436     -0.824630
     -2.71543      5.22531     18.94521        -0.000241     -0.006440      0.242275
      3.16960      4.98448      1.66825         0.005129      0.006592      0.246790
      3.18479      5.05616      8.55587         0.552879      0.464227      0.109622
      3.15402      4.95830     15.51138        -0.058492     -0.011717      0.235463
      1.63568      3.32798      5.12569        -0.004671      0.012950      0.185908
      1.61099      3.28988     12.03264         0.583816      0.486123     -0.239676
      1.62480      3.31562     18.94530         0.007640      0.007690      0.247044
     -4.75505      8.26416      6.32248        -0.022720     -0.038593      0.157684
      0.00510      0.04985     13.09711         0.601986      0.967155      0.306446
      0.00829      0.01029     20.15173        -0.000356     -0.001479      0.012625
      0.01411      0.00998      2.88776        -0.001244     -0.001735      0.021999
      0.38140      0.67129     11.48339        -0.527860     -0.444680     -0.058712
      4.77004      8.26775     16.71579        -0.001071     -0.003528      0.006534
      4.29573      7.05708      9.55550         0.567669      1.793324     -0.131391
 -----------------------------------------------------------------------------------
    total drift:                               -0.000871      0.004244      0.003362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.54917141 eV

  energy  without entropy=     -939.54917141  energy(sigma->0) =     -939.54917141
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.08


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.57314     -3.32896     -0.35393
     -3.32896    -49.69093     -0.50497
     -0.35393     -0.50497    -52.09623
  FORCES: max atom, RMS     1.951536    0.475681
  FORCE total and by dimension    5.485820    1.825705
  Stress total and by dimension   86.425308   52.096233
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E+01   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.76 KBytes
  max/ min on nodes  :       5760.74       4791.77

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   36.15: real time   36.44


----------------------------------------- Iteration    2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.3618795E+00  (-0.1918595E+02)
 number of electron     864.0000037 magnetization 
 augmentation part      123.0045201 magnetization 

 Broyden mixing:
  rms(total) = 0.65096E+00    rms(broyden)= 0.65051E+00
  rms(prec ) = 0.66341E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17327.89285935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.64864124
  PAW double counting   =    101771.45898553  -101767.91781436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8044.88091668
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.18729180 eV

  energy without entropy =     -939.18729180  energy(sigma->0) =     -939.18729180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7108142E+00  (-0.9606223E+00)
 number of electron     864.0000037 magnetization 
 augmentation part      122.9525601 magnetization 

 Broyden mixing:
  rms(total) = 0.21592E+00    rms(broyden)= 0.21558E+00
  rms(prec ) = 0.23223E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1438
  1.1438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17327.35391479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.61212018
  PAW double counting   =    102131.76346453  -102128.62651056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8045.68993714
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.89810597 eV

  energy without entropy =     -939.89810597  energy(sigma->0) =     -939.89810597


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4295
 total energy-change (2. order) : 0.1230989E+00  (-0.3248270E-01)
 number of electron     864.0000037 magnetization 
 augmentation part      122.9203621 magnetization 

 Broyden mixing:
  rms(total) = 0.11466E+00    rms(broyden)= 0.11457E+00
  rms(prec ) = 0.12666E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5826
  1.0336  2.1316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17330.20763838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78768856
  PAW double counting   =    102097.46387910  -102094.40081311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.81479509
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.77500711 eV

  energy without entropy =     -939.77500711  energy(sigma->0) =     -939.77500711


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4644
 total energy-change (2. order) : 0.4430729E-01  (-0.1666005E-01)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8935842 magnetization 

 Broyden mixing:
  rms(total) = 0.29549E-01    rms(broyden)= 0.29460E-01
  rms(prec ) = 0.35884E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4871
  2.2980  1.0816  1.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17331.77872174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86723139
  PAW double counting   =    102009.32258185  -102006.20029169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.33817143
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.73069981 eV

  energy without entropy =     -939.73069981  energy(sigma->0) =     -939.73069981


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6908
 total energy-change (2. order) : 0.4226950E-02  (-0.2538972E-02)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8869491 magnetization 

 Broyden mixing:
  rms(total) = 0.17810E-01    rms(broyden)= 0.17786E-01
  rms(prec ) = 0.20896E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4782
  2.5427  1.0516  1.1592  1.1592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17331.39502800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83054475
  PAW double counting   =    101989.38743293  -101986.12937483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.81671954
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72647287 eV

  energy without entropy =     -939.72647287  energy(sigma->0) =     -939.72647287


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  6900
 total energy-change (2. order) : 0.1156524E-02  (-0.5368884E-03)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8842749 magnetization 

 Broyden mixing:
  rms(total) = 0.89368E-02    rms(broyden)= 0.89295E-02
  rms(prec ) = 0.10699E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  2.6937  2.0441  0.9910  0.9910  1.0623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17331.61994053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83804922
  PAW double counting   =    101979.20025670  -101975.80975276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.73060079
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72531634 eV

  energy without entropy =     -939.72531634  energy(sigma->0) =     -939.72531634


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  7012
 total energy-change (2. order) : 0.2645100E-03  (-0.2411074E-03)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8819095 magnetization 

 Broyden mixing:
  rms(total) = 0.35879E-02    rms(broyden)= 0.35836E-02
  rms(prec ) = 0.43468E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6007
  3.0594  2.1963  1.2045  1.2045  0.9697  0.9697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17331.88646583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85127485
  PAW double counting   =    101976.83507526  -101973.34387484
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57773309
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72505183 eV

  energy without entropy =     -939.72505183  energy(sigma->0) =     -939.72505183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.28: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  7445
 total energy-change (2. order) :-0.2414106E-04  (-0.1021497E-03)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8800211 magnetization 

 Broyden mixing:
  rms(total) = 0.17130E-02    rms(broyden)= 0.17097E-02
  rms(prec ) = 0.19192E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7139
  3.7281  2.1964  1.9393  1.0962  1.0962  0.8975  1.0439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17331.99437975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85650376
  PAW double counting   =    101976.99841186  -101973.47409296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.50819070
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72507597 eV

  energy without entropy =     -939.72507597  energy(sigma->0) =     -939.72507597


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.28: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.69

 eigenvalue-minimisations  :  7456
 total energy-change (2. order) :-0.3287059E-04  (-0.4048189E-04)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8789903 magnetization 

 Broyden mixing:
  rms(total) = 0.87073E-03    rms(broyden)= 0.86907E-03
  rms(prec ) = 0.91868E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6389
  3.6933  2.4870  1.9308  1.0820  1.0820  1.0511  0.8924  0.8924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.03723998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85835866
  PAW double counting   =    101977.65124340  -101974.11005345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48408929
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72510884 eV

  energy without entropy =     -939.72510884  energy(sigma->0) =     -939.72510884


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  6953
 total energy-change (2. order) :-0.1565831E-04  (-0.1640075E-04)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8788443 magnetization 

 Broyden mixing:
  rms(total) = 0.52980E-03    rms(broyden)= 0.52920E-03
  rms(prec ) = 0.55381E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6285
  3.6825  2.3068  2.3068  1.2602  1.2602  1.0868  0.9716  0.9716  0.8100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.02638527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85754361
  PAW double counting   =    101977.96769162  -101974.42390640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.49673989
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72512450 eV

  energy without entropy =     -939.72512450  energy(sigma->0) =     -939.72512450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6297
 total energy-change (2. order) :-0.6323404E-05  (-0.6194991E-05)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8786196 magnetization 

 Broyden mixing:
  rms(total) = 0.35777E-03    rms(broyden)= 0.35746E-03
  rms(prec ) = 0.38125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7347
  4.1643  2.6395  2.6395  1.7292  1.2824  1.0753  1.0753  1.0159  0.8626  0.8626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.03976041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85840537
  PAW double counting   =    101977.99385138  -101974.44681992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48747905
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72513082 eV

  energy without entropy =     -939.72513082  energy(sigma->0) =     -939.72513082


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.37

 eigenvalue-minimisations  :  4973
 total energy-change (2. order) :-0.1991226E-05  (-0.2024113E-05)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8785583 magnetization 

 Broyden mixing:
  rms(total) = 0.10930E-03    rms(broyden)= 0.10903E-03
  rms(prec ) = 0.12840E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6716
  3.7034  2.7043  2.7043  2.1095  1.2037  1.2037  1.1199  0.9623  0.9623  0.9293
  0.7849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.04344564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85860047
  PAW double counting   =    101978.01834001  -101974.46706140
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.48823806
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72513282 eV

  energy without entropy =     -939.72513282  energy(sigma->0) =     -939.72513282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  13)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5109
 total energy-change (2. order) :-0.1346780E-05  (-0.1578972E-05)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8785196 magnetization 

 Broyden mixing:
  rms(total) = 0.15336E-03    rms(broyden)= 0.15320E-03
  rms(prec ) = 0.16091E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6353
  3.7506  2.9618  2.9618  2.0702  1.4366  1.1336  1.1336  0.9113  0.9113  0.9194
  0.8139  0.6194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.03866989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85829908
  PAW double counting   =    101978.01006282  -101974.45885490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.49264309
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72513416 eV

  energy without entropy =     -939.72513416  energy(sigma->0) =     -939.72513416


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    2(  14)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.11

 eigenvalue-minimisations  :  3717
 total energy-change (2. order) :-0.5180773E-06  (-0.6321611E-06)
 number of electron     864.0000037 magnetization 
 augmentation part      122.8785196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49520.67172866
  -Hartree energ DENC   =    -17332.03912563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85831870
  PAW double counting   =    101977.99243321  -101974.44052044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.49291234
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -939.72513468 eV

  energy without entropy =     -939.72513468  energy(sigma->0) =     -939.72513468


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.1905       2 -71.9342       3 -71.3104       4 -71.5958       5 -71.4031
       6 -71.3042       7 -71.1730       8 -71.9015       9 -71.3393      10 -71.6607
      11 -71.3362      12 -71.3084      13 -71.1904      14 -71.7857      15 -71.3489
      16 -71.5954      17 -71.4249      18 -71.2966      19 -71.3675      20 -72.0216
      21 -71.1612      22 -71.3935      23 -71.5929      24 -71.3621      25 -71.4072
      26 -71.9871      27 -71.1601      28 -71.3807      29 -71.6688      30 -71.3884
      31 -71.3784      32 -71.8865      33 -71.1568      34 -71.3941      35 -71.8461
      36 -71.3804      37 -71.5089      38 -71.8680      39 -71.6067      40 -71.7425
      41 -71.9763      42 -71.4603      43 -71.5168      44 -71.7510      45 -71.6109
      46 -71.7434      47 -72.0402      48 -71.4587      49 -71.5196      50 -71.9941
      51 -71.6117      52 -71.6983      53 -71.9877      54 -71.4629      55 -71.4879
      56 -71.9574      57 -71.5837      58 -71.6627      59 -72.0351      60 -71.4413
      61 -71.4760      62 -71.9622      63 -71.5993      64 -71.6713      65 -71.9238
      66 -71.4415      67 -71.4890      68 -71.6856      69 -71.5756      70 -71.6822
      71 -72.2377      72 -71.4356      73 -70.9809      74 -70.2315      75 -71.0507
      76 -71.2266      77 -74.9386      78 -70.9177      79 -44.3898      80 -45.0774
      81 -44.3609      82 -44.5833      83 -45.1194      84 -44.3060      85 -44.3769
      86 -44.7242      87 -44.3630      88 -44.6347      89 -45.0320      90 -44.3136
      91 -44.3666      92 -44.9155      93 -44.3732      94 -44.6367      95 -45.0105
      96 -44.3111      97 -44.9950      98 -44.8787      99 -44.6763     100 -44.8278
     101 -44.8718     102 -44.5376     103 -44.8233     104 -45.0788     105 -44.7184
     106 -44.6524     107 -45.1664     108 -44.5921     109 -86.3315     110 -86.8229
     111 -86.4076     112 -86.5116     113 -86.7698     114 -86.2783     115 -86.3228
     116 -86.7923     117 -86.4192     118 -86.5448     119 -86.7279     120 -86.2772
     121 -86.3318     122 -86.7117     123 -86.4089     124 -86.5369     125 -86.7970
     126 -86.2735     127 -35.7728     128 -38.2375     129 -35.5912     130 -35.6622
     131 -38.5584     132 -35.6247     133 -35.6401
 
 
 
 E-fermi :   2.4525     XC(G=0): -10.0056     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2804      2.00000
      2     -36.2454      2.00000
      3     -36.1919      2.00000
      4     -36.1868      2.00000
      5     -36.1797      2.00000
      6     -36.1559      2.00000
      7     -36.1034      2.00000
      8     -36.0370      2.00000
      9     -35.9968      2.00000
     10     -35.9880      2.00000
     11     -35.9617      2.00000
     12     -35.9297      2.00000
     13     -35.8490      2.00000
     14     -35.8287      2.00000
     15     -35.7914      2.00000
     16     -35.7713      2.00000
     17     -35.7584      2.00000
     18     -35.7565      2.00000
     19     -35.7104      2.00000
     20     -35.7083      2.00000
     21     -35.6574      2.00000
     22     -35.5125      2.00000
     23     -35.5010      2.00000
     24     -35.5008      2.00000
     25     -35.4924      2.00000
     26     -35.4916      2.00000
     27     -35.4896      2.00000
     28     -35.4386      2.00000
     29     -35.4356      2.00000
     30     -35.4311      2.00000
     31     -19.5465      2.00000
     32     -18.6270      2.00000
     33     -18.5770      2.00000
     34     -18.5301      2.00000
     35     -18.4614      2.00000
     36     -18.4440      2.00000
     37     -18.3662      2.00000
     38     -18.2763      2.00000
     39     -18.2195      2.00000
     40     -18.1946      2.00000
     41     -18.1446      2.00000
     42     -18.0911      2.00000
     43     -18.0763      2.00000
     44     -18.0689      2.00000
     45     -18.0175      2.00000
     46     -18.0101      2.00000
     47     -17.9790      2.00000
     48     -17.8979      2.00000
     49     -17.8962      2.00000
     50     -17.6684      2.00000
     51     -17.5629      2.00000
     52     -17.5166      2.00000
     53     -17.5114      2.00000
     54     -17.4468      2.00000
     55     -17.4394      2.00000
     56     -17.4113      2.00000
     57     -17.3936      2.00000
     58     -17.3806      2.00000
     59     -17.3538      2.00000
     60     -17.3399      2.00000
     61     -17.3334      2.00000
     62     -17.3139      2.00000
     63     -17.2953      2.00000
     64     -17.2687      2.00000
     65     -17.2567      2.00000
     66     -17.2412      2.00000
     67     -17.2249      2.00000
     68     -17.2225      2.00000
     69     -17.2063      2.00000
     70     -17.1930      2.00000
     71     -17.1833      2.00000
     72     -17.1702      2.00000
     73     -17.1509      2.00000
     74     -17.1416      2.00000
     75     -17.1360      2.00000
     76     -17.1219      2.00000
     77     -17.1128      2.00000
     78     -17.0976      2.00000
     79     -17.0894      2.00000
     80     -17.0781      2.00000
     81     -17.0616      2.00000
     82     -17.0481      2.00000
     83     -17.0309      2.00000
     84     -17.0254      2.00000
     85     -17.0180      2.00000
     86     -17.0115      2.00000
     87     -16.9898      2.00000
     88     -16.9850      2.00000
     89     -16.9774      2.00000
     90     -16.9724      2.00000
     91     -16.9553      2.00000
     92     -16.9490      2.00000
     93     -16.9350      2.00000
     94     -16.9207      2.00000
     95     -16.9129      2.00000
     96     -16.8948      2.00000
     97     -16.8787      2.00000
     98     -16.8704      2.00000
     99     -16.8659      2.00000
    100     -16.8620      2.00000
    101     -16.8584      2.00000
    102     -16.8435      2.00000
    103     -16.8242      2.00000
    104     -16.8174      2.00000
    105     -16.8096      2.00000
    106     -16.8031      2.00000
    107     -16.7997      2.00000
    108     -16.7775      2.00000
    109     -16.7614      2.00000
    110     -16.7579      2.00000
    111     -16.7519      2.00000
    112     -16.7416      2.00000
    113     -16.7004      2.00000
    114     -16.6995      2.00000
    115     -16.6961      2.00000
    116     -16.6893      2.00000
    117     -16.6785      2.00000
    118     -16.6759      2.00000
    119     -16.6595      2.00000
    120     -16.6526      2.00000
    121     -16.6308      2.00000
    122     -16.6273      2.00000
    123     -16.5985      2.00000
    124     -16.5975      2.00000
    125     -16.5850      2.00000
    126     -16.5627      2.00000
    127     -16.5564      2.00000
    128     -16.5555      2.00000
    129     -16.5444      2.00000
    130     -16.5400      2.00000
    131     -16.5372      2.00000
    132     -16.4595      2.00000
    133     -16.4556      2.00000
    134     -16.4512      2.00000
    135     -16.4311      2.00000
    136     -16.4269      2.00000
    137     -16.4018      2.00000
    138     -16.3494      2.00000
    139     -16.3481      2.00000
    140     -15.8556      2.00000
    141     -15.8046      2.00000
    142     -15.7756      2.00000
    143     -15.6825      2.00000
    144     -15.6262      2.00000
    145     -15.5941      2.00000
    146     -15.5796      2.00000
    147     -15.5506      2.00000
    148     -15.5293      2.00000
    149     -15.4822      2.00000
    150     -15.4491      2.00000
    151     -15.4125      2.00000
    152     -15.3607      2.00000
    153     -15.3394      2.00000
    154     -15.3195      2.00000
    155     -15.2856      2.00000
    156     -15.2466      2.00000
    157     -15.2449      2.00000
    158     -15.2410      2.00000
    159     -15.2353      2.00000
    160     -15.2295      2.00000
    161     -15.2032      2.00000
    162     -15.1702      2.00000
    163     -15.1534      2.00000
    164     -15.1492      2.00000
    165     -15.1419      2.00000
    166     -15.1197      2.00000
    167     -15.1156      2.00000
    168     -15.1078      2.00000
    169     -15.0815      2.00000
    170     -15.0735      2.00000
    171     -15.0686      2.00000
    172     -15.0641      2.00000
    173     -15.0380      2.00000
    174     -15.0229      2.00000
    175     -15.0063      2.00000
    176     -14.9818      2.00000
    177     -14.9706      2.00000
    178     -14.9646      2.00000
    179     -14.9506      2.00000
    180     -14.9305      2.00000
    181     -14.9239      2.00000
    182     -14.9118      2.00000
    183     -14.9094      2.00000
    184     -14.8963      2.00000
    185     -14.8793      2.00000
    186     -14.8688      2.00000
    187     -14.8536      2.00000
    188     -14.7881      2.00000
    189     -14.7787      2.00000
    190     -14.7669      2.00000
    191     -14.7006      2.00000
    192     -14.6739      2.00000
    193     -14.6701      2.00000
    194     -14.6515      2.00000
    195     -14.5490      2.00000
    196     -14.5226      2.00000
    197     -14.4385      2.00000
    198     -14.2637      2.00000
    199      -7.8309      2.00000
    200      -5.4666      2.00000
    201      -5.2380      2.00000
    202      -5.1875      2.00000
    203      -5.1524      2.00000
    204      -5.0902      2.00000
    205      -5.0695      2.00000
    206      -5.0618      2.00000
    207      -4.9609      2.00000
    208      -4.8886      2.00000
    209      -4.8673      2.00000
    210      -4.8244      2.00000
    211      -4.7700      2.00000
    212      -4.7653      2.00000
    213      -4.6760      2.00000
    214      -4.6723      2.00000
    215      -4.6511      2.00000
    216      -4.5981      2.00000
    217      -4.5938      2.00000
    218      -3.5018      2.00000
    219      -3.3158      2.00000
    220      -3.2794      2.00000
    221      -3.2603      2.00000
    222      -3.2047      2.00000
    223      -3.1891      2.00000
    224      -3.1635      2.00000
    225      -3.0630      2.00000
    226      -3.0398      2.00000
    227      -3.0164      2.00000
    228      -2.9895      2.00000
    229      -2.9530      2.00000
    230      -2.9296      2.00000
    231      -2.9258      2.00000
    232      -2.8869      2.00000
    233      -2.8805      2.00000
    234      -2.8670      2.00000
    235      -2.8404      2.00000
    236      -2.8304      2.00000
    237      -2.8258      2.00000
    238      -2.8085      2.00000
    239      -2.7950      2.00000
    240      -2.7884      2.00000
    241      -2.7788      2.00000
    242      -2.7604      2.00000
    243      -2.7583      2.00000
    244      -2.7179      2.00000
    245      -2.7085      2.00000
    246      -2.6945      2.00000
    247      -2.6757      2.00000
    248      -2.6687      2.00000
    249      -2.6428      2.00000
    250      -2.6249      2.00000
    251      -2.6029      2.00000
    252      -2.6011      2.00000
    253      -2.5664      2.00000
    254      -2.5393      2.00000
    255      -2.5100      2.00000
    256      -2.4980      2.00000
    257      -2.4882      2.00000
    258      -2.4747      2.00000
    259      -2.4611      2.00000
    260      -2.4496      2.00000
    261      -2.3939      2.00000
    262      -2.3888      2.00000
    263      -2.3603      2.00000
    264      -2.3536      2.00000
    265      -2.3492      2.00000
    266      -2.3086      2.00000
    267      -2.2983      2.00000
    268      -2.2929      2.00000
    269      -2.2458      2.00000
    270      -2.2053      2.00000
    271      -2.2012      2.00000
    272      -2.1774      2.00000
    273      -2.1764      2.00000
    274      -2.1337      2.00000
    275      -2.1192      2.00000
    276      -1.9881      2.00000
    277      -1.8017      2.00000
    278      -1.6533      2.00000
    279      -1.3945      2.00000
    280      -1.2125      2.00000
    281      -1.1473      2.00000
    282      -1.0632      2.00000
    283      -1.0498      2.00000
    284      -0.9752      2.00000
    285      -0.9354      2.00000
    286      -0.9212      2.00000
    287      -0.8935      2.00000
    288      -0.8763      2.00000
    289      -0.8431      2.00000
    290      -0.8158      2.00000
    291      -0.7709      2.00000
    292      -0.7520      2.00000
    293      -0.7219      2.00000
    294      -0.6979      2.00000
    295      -0.6820      2.00000
    296      -0.6722      2.00000
    297      -0.6604      2.00000
    298      -0.6387      2.00000
    299      -0.6335      2.00000
    300      -0.6174      2.00000
    301      -0.5744      2.00000
    302      -0.5551      2.00000
    303      -0.5450      2.00000
    304      -0.5359      2.00000
    305      -0.5149      2.00000
    306      -0.4854      2.00000
    307      -0.4676      2.00000
    308      -0.4641      2.00000
    309      -0.4368      2.00000
    310      -0.4106      2.00000
    311      -0.3995      2.00000
    312      -0.3789      2.00000
    313      -0.3782      2.00000
    314      -0.3667      2.00000
    315      -0.3621      2.00000
    316      -0.3529      2.00000
    317      -0.3214      2.00000
    318      -0.2924      2.00000
    319      -0.2881      2.00000
    320      -0.2815      2.00000
    321      -0.2788      2.00000
    322      -0.2544      2.00000
    323      -0.2303      2.00000
    324      -0.2271      2.00000
    325      -0.1937      2.00000
    326      -0.1818      2.00000
    327      -0.1795      2.00000
    328      -0.1321      2.00000
    329      -0.1201      2.00000
    330      -0.1103      2.00000
    331      -0.0911      2.00000
    332      -0.0819      2.00000
    333      -0.0672      2.00000
    334      -0.0493      2.00000
    335      -0.0409      2.00000
    336       0.0076      2.00000
    337       0.0201      2.00000
    338       0.0381      2.00000
    339       0.0627      2.00000
    340       0.1015      2.00000
    341       0.1042      2.00000
    342       0.1419      2.00000
    343       0.1567      2.00000
    344       0.1755      2.00000
    345       0.1933      2.00000
    346       0.2049      2.00000
    347       0.2220      2.00000
    348       0.2435      2.00000
    349       0.2655      2.00000
    350       0.2729      2.00000
    351       0.2758      2.00000
    352       0.2870      2.00000
    353       0.2973      2.00000
    354       0.3339      2.00000
    355       0.3638      2.00000
    356       0.3741      2.00000
    357       0.3845      2.00000
    358       0.4031      2.00000
    359       0.4282      2.00000
    360       0.4324      2.00000
    361       0.4351      2.00000
    362       0.4525      2.00000
    363       0.5127      2.00000
    364       0.5161      2.00000
    365       0.5652      2.00000
    366       0.6409      2.00000
    367       0.6419      2.00000
    368       0.7695      2.00000
    369       0.8359      2.00000
    370       0.8782      2.00000
    371       0.9078      2.00000
    372       0.9483      2.00000
    373       0.9584      2.00000
    374       1.0038      2.00000
    375       1.0165      2.00000
    376       1.0629      2.00000
    377       1.0651      2.00000
    378       1.0824      2.00000
    379       1.0947      2.00000
    380       1.1118      2.00000
    381       1.1297      2.00000
    382       1.1459      2.00000
    383       1.1627      2.00000
    384       1.1703      2.00000
    385       1.1834      2.00000
    386       1.2080      2.00000
    387       1.2211      2.00000
    388       1.2249      2.00000
    389       1.2394      2.00000
    390       1.2767      2.00000
    391       1.2868      2.00000
    392       1.3078      2.00000
    393       1.3165      2.00000
    394       1.3248      2.00000
    395       1.3333      2.00000
    396       1.3673      2.00000
    397       1.3823      2.00000
    398       1.4285      2.00000
    399       1.4480      2.00000
    400       1.4512      2.00000
    401       1.4716      2.00000
    402       1.4742      2.00000
    403       1.4817      2.00000
    404       1.4859      2.00000
    405       1.4953      2.00000
    406       1.5012      2.00000
    407       1.5202      2.00000
    408       1.5617      2.00000
    409       1.5806      2.00000
    410       1.5906      2.00000
    411       1.5928      2.00000
    412       1.6099      2.00000
    413       1.6217      2.00000
    414       1.6479      2.00000
    415       1.6496      2.00000
    416       1.6830      2.00000
    417       1.7273      2.00000
    418       1.7320      2.00000
    419       1.7578      2.00000
    420       1.7677      2.00000
    421       1.7770      2.00000
    422       1.8267      2.00000
    423       1.8319      2.00000
    424       1.8394      2.00000
    425       1.8997      2.00000
    426       1.9019      2.00000
    427       1.9312      2.00000
    428       1.9793      2.00000
    429       1.9828      2.00000
    430       2.0042      2.00000
    431       2.0712      2.00000
    432       2.2096      2.00000
    433       6.5247      0.00000
    434       7.3224      0.00000
    435       7.6323      0.00000
    436       7.9491      0.00000
    437       8.0544      0.00000
    438       8.1438      0.00000
    439       8.1822      0.00000
    440       8.3152      0.00000
    441       8.3779      0.00000
    442       8.4136      0.00000
    443       8.4332      0.00000
    444       8.4986      0.00000
    445       8.5681      0.00000
    446       8.6016      0.00000
    447       8.6027      0.00000
    448       8.6393      0.00000
    449       8.6734      0.00000
    450       8.7182      0.00000
    451       8.7289      0.00000
    452       8.7427      0.00000
    453       8.7524      0.00000
    454       8.7923      0.00000
    455       8.8337      0.00000
    456       8.8388      0.00000
    457       8.8683      0.00000
    458       8.8821      0.00000
    459       8.8973      0.00000
    460       8.9318      0.00000
    461       8.9361      0.00000
    462       8.9417      0.00000
    463       8.9451      0.00000
    464       8.9559      0.00000
    465       8.9675      0.00000
    466       8.9855      0.00000
    467       9.0071      0.00000
    468       9.0285      0.00000
    469       9.0637      0.00000
    470       9.0936      0.00000
    471       9.1166      0.00000
    472       9.1351      0.00000
    473       9.1855      0.00000
    474       9.1977      0.00000
    475       9.2129      0.00000
    476       9.2153      0.00000
    477       9.2308      0.00000
    478       9.2513      0.00000
    479       9.2826      0.00000
    480       9.2895      0.00000
    481       9.3118      0.00000
    482       9.3269      0.00000
    483       9.3353      0.00000
    484       9.3508      0.00000
    485       9.3787      0.00000
    486       9.4005      0.00000
    487       9.4230      0.00000
    488       9.4381      0.00000
    489       9.4467      0.00000
    490       9.4659      0.00000
    491       9.4750      0.00000
    492       9.4930      0.00000
    493       9.5062      0.00000
    494       9.5240      0.00000
    495       9.5421      0.00000
    496       9.5699      0.00000
    497       9.5858      0.00000
    498       9.5929      0.00000
    499       9.6167      0.00000
    500       9.6195      0.00000
    501       9.6292      0.00000
    502       9.6490      0.00000
    503       9.6735      0.00000
    504       9.6956      0.00000
    505       9.7147      0.00000
    506       9.7233      0.00000
    507       9.7341      0.00000
    508       9.7533      0.00000
    509       9.7739      0.00000
    510       9.7893      0.00000
    511       9.8043      0.00000
    512       9.8230      0.00000
    513       9.8458      0.00000
    514       9.8639      0.00000
    515       9.8817      0.00000
    516       9.8918      0.00000
    517       9.9127      0.00000
    518       9.9334      0.00000
    519       9.9621      0.00000
    520       9.9909      0.00000
    521      10.0341      0.00000
    522      10.0867      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2804      2.00000
      2     -36.2454      2.00000
      3     -36.1918      2.00000
      4     -36.1868      2.00000
      5     -36.1798      2.00000
      6     -36.1559      2.00000
      7     -36.1034      2.00000
      8     -36.0370      2.00000
      9     -35.9968      2.00000
     10     -35.9880      2.00000
     11     -35.9616      2.00000
     12     -35.9297      2.00000
     13     -35.8490      2.00000
     14     -35.8287      2.00000
     15     -35.7914      2.00000
     16     -35.7713      2.00000
     17     -35.7584      2.00000
     18     -35.7564      2.00000
     19     -35.7104      2.00000
     20     -35.7083      2.00000
     21     -35.6574      2.00000
     22     -35.5125      2.00000
     23     -35.5010      2.00000
     24     -35.5008      2.00000
     25     -35.4924      2.00000
     26     -35.4916      2.00000
     27     -35.4896      2.00000
     28     -35.4386      2.00000
     29     -35.4356      2.00000
     30     -35.4311      2.00000
     31     -19.5513      2.00000
     32     -18.6498      2.00000
     33     -18.5570      2.00000
     34     -18.5128      2.00000
     35     -18.4807      2.00000
     36     -18.4175      2.00000
     37     -18.3499      2.00000
     38     -18.2888      2.00000
     39     -18.2340      2.00000
     40     -18.1654      2.00000
     41     -18.1641      2.00000
     42     -18.0992      2.00000
     43     -18.0916      2.00000
     44     -18.0540      2.00000
     45     -18.0246      2.00000
     46     -18.0050      2.00000
     47     -17.9820      2.00000
     48     -17.9274      2.00000
     49     -17.8651      2.00000
     50     -17.6185      2.00000
     51     -17.6027      2.00000
     52     -17.5202      2.00000
     53     -17.5002      2.00000
     54     -17.4598      2.00000
     55     -17.4146      2.00000
     56     -17.4078      2.00000
     57     -17.3883      2.00000
     58     -17.3720      2.00000
     59     -17.3636      2.00000
     60     -17.3419      2.00000
     61     -17.3239      2.00000
     62     -17.3188      2.00000
     63     -17.2982      2.00000
     64     -17.2883      2.00000
     65     -17.2713      2.00000
     66     -17.2613      2.00000
     67     -17.2252      2.00000
     68     -17.2197      2.00000
     69     -17.2089      2.00000
     70     -17.1860      2.00000
     71     -17.1754      2.00000
     72     -17.1693      2.00000
     73     -17.1430      2.00000
     74     -17.1379      2.00000
     75     -17.1260      2.00000
     76     -17.1142      2.00000
     77     -17.1096      2.00000
     78     -17.0957      2.00000
     79     -17.0884      2.00000
     80     -17.0819      2.00000
     81     -17.0696      2.00000
     82     -17.0577      2.00000
     83     -17.0365      2.00000
     84     -17.0223      2.00000
     85     -17.0120      2.00000
     86     -17.0045      2.00000
     87     -16.9983      2.00000
     88     -16.9873      2.00000
     89     -16.9835      2.00000
     90     -16.9632      2.00000
     91     -16.9563      2.00000
     92     -16.9530      2.00000
     93     -16.9494      2.00000
     94     -16.9170      2.00000
     95     -16.9104      2.00000
     96     -16.8978      2.00000
     97     -16.8966      2.00000
     98     -16.8715      2.00000
     99     -16.8691      2.00000
    100     -16.8659      2.00000
    101     -16.8579      2.00000
    102     -16.8435      2.00000
    103     -16.8214      2.00000
    104     -16.8137      2.00000
    105     -16.8120      2.00000
    106     -16.8067      2.00000
    107     -16.7961      2.00000
    108     -16.7711      2.00000
    109     -16.7588      2.00000
    110     -16.7538      2.00000
    111     -16.7461      2.00000
    112     -16.7327      2.00000
    113     -16.7279      2.00000
    114     -16.7089      2.00000
    115     -16.7038      2.00000
    116     -16.6997      2.00000
    117     -16.6834      2.00000
    118     -16.6746      2.00000
    119     -16.6516      2.00000
    120     -16.6343      2.00000
    121     -16.6302      2.00000
    122     -16.6123      2.00000
    123     -16.6010      2.00000
    124     -16.5923      2.00000
    125     -16.5797      2.00000
    126     -16.5722      2.00000
    127     -16.5618      2.00000
    128     -16.5470      2.00000
    129     -16.5432      2.00000
    130     -16.5383      2.00000
    131     -16.5297      2.00000
    132     -16.4823      2.00000
    133     -16.4750      2.00000
    134     -16.4331      2.00000
    135     -16.4276      2.00000
    136     -16.4073      2.00000
    137     -16.3985      2.00000
    138     -16.3697      2.00000
    139     -16.3410      2.00000
    140     -15.8515      2.00000
    141     -15.8170      2.00000
    142     -15.7778      2.00000
    143     -15.6726      2.00000
    144     -15.6353      2.00000
    145     -15.5954      2.00000
    146     -15.5574      2.00000
    147     -15.5482      2.00000
    148     -15.5118      2.00000
    149     -15.4652      2.00000
    150     -15.4442      2.00000
    151     -15.4189      2.00000
    152     -15.3838      2.00000
    153     -15.3377      2.00000
    154     -15.3178      2.00000
    155     -15.2867      2.00000
    156     -15.2835      2.00000
    157     -15.2625      2.00000
    158     -15.2436      2.00000
    159     -15.2269      2.00000
    160     -15.2164      2.00000
    161     -15.2047      2.00000
    162     -15.1744      2.00000
    163     -15.1682      2.00000
    164     -15.1558      2.00000
    165     -15.1436      2.00000
    166     -15.1353      2.00000
    167     -15.1204      2.00000
    168     -15.1077      2.00000
    169     -15.0899      2.00000
    170     -15.0766      2.00000
    171     -15.0603      2.00000
    172     -15.0506      2.00000
    173     -15.0469      2.00000
    174     -15.0154      2.00000
    175     -15.0147      2.00000
    176     -14.9953      2.00000
    177     -14.9771      2.00000
    178     -14.9666      2.00000
    179     -14.9414      2.00000
    180     -14.9385      2.00000
    181     -14.9287      2.00000
    182     -14.9159      2.00000
    183     -14.8992      2.00000
    184     -14.8765      2.00000
    185     -14.8714      2.00000
    186     -14.8635      2.00000
    187     -14.8406      2.00000
    188     -14.7904      2.00000
    189     -14.7701      2.00000
    190     -14.7678      2.00000
    191     -14.6934      2.00000
    192     -14.6770      2.00000
    193     -14.6651      2.00000
    194     -14.6460      2.00000
    195     -14.5355      2.00000
    196     -14.5139      2.00000
    197     -14.4413      2.00000
    198     -14.2559      2.00000
    199      -7.8331      2.00000
    200      -5.3693      2.00000
    201      -5.2720      2.00000
    202      -5.1857      2.00000
    203      -5.1690      2.00000
    204      -5.0921      2.00000
    205      -5.0624      2.00000
    206      -5.0057      2.00000
    207      -4.9352      2.00000
    208      -4.9091      2.00000
    209      -4.8813      2.00000
    210      -4.8274      2.00000
    211      -4.7954      2.00000
    212      -4.7817      2.00000
    213      -4.6998      2.00000
    214      -4.6896      2.00000
    215      -4.6637      2.00000
    216      -4.6105      2.00000
    217      -4.5420      2.00000
    218      -3.6537      2.00000
    219      -3.4731      2.00000
    220      -3.3499      2.00000
    221      -3.2514      2.00000
    222      -3.2409      2.00000
    223      -3.1880      2.00000
    224      -3.1488      2.00000
    225      -3.0876      2.00000
    226      -3.0773      2.00000
    227      -3.0585      2.00000
    228      -3.0185      2.00000
    229      -3.0143      2.00000
    230      -2.9775      2.00000
    231      -2.9649      2.00000
    232      -2.9630      2.00000
    233      -2.9268      2.00000
    234      -2.8925      2.00000
    235      -2.8579      2.00000
    236      -2.8456      2.00000
    237      -2.8134      2.00000
    238      -2.7998      2.00000
    239      -2.7894      2.00000
    240      -2.7797      2.00000
    241      -2.7525      2.00000
    242      -2.7422      2.00000
    243      -2.7274      2.00000
    244      -2.7013      2.00000
    245      -2.6879      2.00000
    246      -2.6680      2.00000
    247      -2.6542      2.00000
    248      -2.6430      2.00000
    249      -2.6376      2.00000
    250      -2.6134      2.00000
    251      -2.5983      2.00000
    252      -2.5857      2.00000
    253      -2.5731      2.00000
    254      -2.5427      2.00000
    255      -2.5283      2.00000
    256      -2.5010      2.00000
    257      -2.4823      2.00000
    258      -2.4800      2.00000
    259      -2.4400      2.00000
    260      -2.4277      2.00000
    261      -2.3929      2.00000
    262      -2.3796      2.00000
    263      -2.3494      2.00000
    264      -2.3356      2.00000
    265      -2.2979      2.00000
    266      -2.2669      2.00000
    267      -2.2604      2.00000
    268      -2.2392      2.00000
    269      -2.2145      2.00000
    270      -2.1718      2.00000
    271      -2.1612      2.00000
    272      -2.1389      2.00000
    273      -2.1002      2.00000
    274      -2.0924      2.00000
    275      -2.0407      2.00000
    276      -1.9899      2.00000
    277      -1.7605      2.00000
    278      -1.6494      2.00000
    279      -1.2433      2.00000
    280      -1.1435      2.00000
    281      -1.0822      2.00000
    282      -1.0558      2.00000
    283      -1.0145      2.00000
    284      -0.9990      2.00000
    285      -0.9153      2.00000
    286      -0.8720      2.00000
    287      -0.8523      2.00000
    288      -0.8350      2.00000
    289      -0.8090      2.00000
    290      -0.7871      2.00000
    291      -0.7821      2.00000
    292      -0.7443      2.00000
    293      -0.7269      2.00000
    294      -0.7093      2.00000
    295      -0.6939      2.00000
    296      -0.6841      2.00000
    297      -0.6453      2.00000
    298      -0.6331      2.00000
    299      -0.6293      2.00000
    300      -0.5979      2.00000
    301      -0.5859      2.00000
    302      -0.5670      2.00000
    303      -0.5600      2.00000
    304      -0.5282      2.00000
    305      -0.5042      2.00000
    306      -0.4915      2.00000
    307      -0.4699      2.00000
    308      -0.4542      2.00000
    309      -0.4434      2.00000
    310      -0.4195      2.00000
    311      -0.3928      2.00000
    312      -0.3848      2.00000
    313      -0.3822      2.00000
    314      -0.3534      2.00000
    315      -0.3458      2.00000
    316      -0.3397      2.00000
    317      -0.3297      2.00000
    318      -0.3209      2.00000
    319      -0.3126      2.00000
    320      -0.2710      2.00000
    321      -0.2606      2.00000
    322      -0.2545      2.00000
    323      -0.2314      2.00000
    324      -0.2119      2.00000
    325      -0.2033      2.00000
    326      -0.1921      2.00000
    327      -0.1895      2.00000
    328      -0.1467      2.00000
    329      -0.1457      2.00000
    330      -0.1280      2.00000
    331      -0.1226      2.00000
    332      -0.1019      2.00000
    333      -0.0861      2.00000
    334      -0.0544      2.00000
    335      -0.0278      2.00000
    336      -0.0115      2.00000
    337      -0.0056      2.00000
    338       0.0215      2.00000
    339       0.0264      2.00000
    340       0.0471      2.00000
    341       0.0581      2.00000
    342       0.0930      2.00000
    343       0.1105      2.00000
    344       0.1291      2.00000
    345       0.1597      2.00000
    346       0.1749      2.00000
    347       0.1891      2.00000
    348       0.1939      2.00000
    349       0.2239      2.00000
    350       0.2500      2.00000
    351       0.2717      2.00000
    352       0.2915      2.00000
    353       0.3006      2.00000
    354       0.3264      2.00000
    355       0.3447      2.00000
    356       0.3823      2.00000
    357       0.3968      2.00000
    358       0.4344      2.00000
    359       0.4479      2.00000
    360       0.4699      2.00000
    361       0.4869      2.00000
    362       0.5155      2.00000
    363       0.5334      2.00000
    364       0.5567      2.00000
    365       0.6429      2.00000
    366       0.6735      2.00000
    367       0.6907      2.00000
    368       0.7139      2.00000
    369       0.7685      2.00000
    370       0.8042      2.00000
    371       0.8787      2.00000
    372       0.9178      2.00000
    373       0.9780      2.00000
    374       1.0142      2.00000
    375       1.0434      2.00000
    376       1.0508      2.00000
    377       1.0719      2.00000
    378       1.0973      2.00000
    379       1.0987      2.00000
    380       1.1253      2.00000
    381       1.1599      2.00000
    382       1.1611      2.00000
    383       1.1779      2.00000
    384       1.1926      2.00000
    385       1.2095      2.00000
    386       1.2213      2.00000
    387       1.2512      2.00000
    388       1.2687      2.00000
    389       1.2813      2.00000
    390       1.3009      2.00000
    391       1.3127      2.00000
    392       1.3311      2.00000
    393       1.3413      2.00000
    394       1.3477      2.00000
    395       1.3715      2.00000
    396       1.3776      2.00000
    397       1.3836      2.00000
    398       1.4010      2.00000
    399       1.4120      2.00000
    400       1.4295      2.00000
    401       1.4484      2.00000
    402       1.4515      2.00000
    403       1.4580      2.00000
    404       1.4736      2.00000
    405       1.4965      2.00000
    406       1.5043      2.00000
    407       1.5232      2.00000
    408       1.5368      2.00000
    409       1.5386      2.00000
    410       1.5653      2.00000
    411       1.5945      2.00000
    412       1.6038      2.00000
    413       1.6198      2.00000
    414       1.6265      2.00000
    415       1.6385      2.00000
    416       1.6657      2.00000
    417       1.6830      2.00000
    418       1.6982      2.00000
    419       1.6990      2.00000
    420       1.7363      2.00000
    421       1.7602      2.00000
    422       1.7824      2.00000
    423       1.7979      2.00000
    424       1.8111      2.00000
    425       1.8294      2.00000
    426       1.8690      2.00000
    427       1.9236      2.00000
    428       1.9437      2.00000
    429       2.0001      2.00000
    430       2.0341      2.00000
    431       2.0349      2.00000
    432       2.2106      2.00000
    433       6.7686      0.00000
    434       7.7135      0.00000
    435       7.7650      0.00000
    436       7.9882      0.00000
    437       8.1052      0.00000
    438       8.1900      0.00000
    439       8.2210      0.00000
    440       8.2859      0.00000
    441       8.3809      0.00000
    442       8.4261      0.00000
    443       8.4570      0.00000
    444       8.4874      0.00000
    445       8.5111      0.00000
    446       8.5452      0.00000
    447       8.5835      0.00000
    448       8.6411      0.00000
    449       8.6525      0.00000
    450       8.6809      0.00000
    451       8.6974      0.00000
    452       8.7304      0.00000
    453       8.7572      0.00000
    454       8.7876      0.00000
    455       8.7967      0.00000
    456       8.8162      0.00000
    457       8.8396      0.00000
    458       8.8664      0.00000
    459       8.8850      0.00000
    460       8.9306      0.00000
    461       8.9335      0.00000
    462       8.9598      0.00000
    463       8.9789      0.00000
    464       9.0030      0.00000
    465       9.0103      0.00000
    466       9.0291      0.00000
    467       9.0379      0.00000
    468       9.0982      0.00000
    469       9.1071      0.00000
    470       9.1195      0.00000
    471       9.1342      0.00000
    472       9.1520      0.00000
    473       9.1699      0.00000
    474       9.1869      0.00000
    475       9.1984      0.00000
    476       9.2222      0.00000
    477       9.2300      0.00000
    478       9.2349      0.00000
    479       9.2630      0.00000
    480       9.2734      0.00000
    481       9.2901      0.00000
    482       9.3095      0.00000
    483       9.3160      0.00000
    484       9.3383      0.00000
    485       9.3435      0.00000
    486       9.3465      0.00000
    487       9.3782      0.00000
    488       9.3921      0.00000
    489       9.4219      0.00000
    490       9.4272      0.00000
    491       9.4461      0.00000
    492       9.4588      0.00000
    493       9.4684      0.00000
    494       9.4711      0.00000
    495       9.5076      0.00000
    496       9.5178      0.00000
    497       9.5380      0.00000
    498       9.5542      0.00000
    499       9.5690      0.00000
    500       9.5738      0.00000
    501       9.5981      0.00000
    502       9.6203      0.00000
    503       9.6274      0.00000
    504       9.6368      0.00000
    505       9.6465      0.00000
    506       9.6584      0.00000
    507       9.6837      0.00000
    508       9.6934      0.00000
    509       9.7111      0.00000
    510       9.7495      0.00000
    511       9.7715      0.00000
    512       9.7841      0.00000
    513       9.8031      0.00000
    514       9.8228      0.00000
    515       9.8564      0.00000
    516       9.8854      0.00000
    517       9.9006      0.00000
    518       9.9351      0.00000
    519       9.9546      0.00000
    520      10.0006      0.00000
    521      10.0419      0.00000
    522      10.0777      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2804      2.00000
      2     -36.2454      2.00000
      3     -36.1919      2.00000
      4     -36.1868      2.00000
      5     -36.1797      2.00000
      6     -36.1559      2.00000
      7     -36.1034      2.00000
      8     -36.0370      2.00000
      9     -35.9968      2.00000
     10     -35.9880      2.00000
     11     -35.9616      2.00000
     12     -35.9297      2.00000
     13     -35.8490      2.00000
     14     -35.8287      2.00000
     15     -35.7914      2.00000
     16     -35.7712      2.00000
     17     -35.7586      2.00000
     18     -35.7563      2.00000
     19     -35.7104      2.00000
     20     -35.7083      2.00000
     21     -35.6574      2.00000
     22     -35.5125      2.00000
     23     -35.5010      2.00000
     24     -35.5008      2.00000
     25     -35.4924      2.00000
     26     -35.4916      2.00000
     27     -35.4896      2.00000
     28     -35.4386      2.00000
     29     -35.4356      2.00000
     30     -35.4311      2.00000
     31     -19.5509      2.00000
     32     -18.6455      2.00000
     33     -18.5484      2.00000
     34     -18.5161      2.00000
     35     -18.4877      2.00000
     36     -18.4371      2.00000
     37     -18.3367      2.00000
     38     -18.3041      2.00000
     39     -18.2108      2.00000
     40     -18.1729      2.00000
     41     -18.1695      2.00000
     42     -18.0897      2.00000
     43     -18.0880      2.00000
     44     -18.0560      2.00000
     45     -18.0262      2.00000
     46     -18.0122      2.00000
     47     -17.9861      2.00000
     48     -17.9246      2.00000
     49     -17.8652      2.00000
     50     -17.6127      2.00000
     51     -17.5669      2.00000
     52     -17.5293      2.00000
     53     -17.4804      2.00000
     54     -17.4667      2.00000
     55     -17.4435      2.00000
     56     -17.3973      2.00000
     57     -17.3947      2.00000
     58     -17.3669      2.00000
     59     -17.3526      2.00000
     60     -17.3354      2.00000
     61     -17.3284      2.00000
     62     -17.3223      2.00000
     63     -17.2999      2.00000
     64     -17.2895      2.00000
     65     -17.2735      2.00000
     66     -17.2615      2.00000
     67     -17.2264      2.00000
     68     -17.2144      2.00000
     69     -17.2046      2.00000
     70     -17.1980      2.00000
     71     -17.1873      2.00000
     72     -17.1732      2.00000
     73     -17.1625      2.00000
     74     -17.1493      2.00000
     75     -17.1320      2.00000
     76     -17.1188      2.00000
     77     -17.1062      2.00000
     78     -17.1046      2.00000
     79     -17.0871      2.00000
     80     -17.0791      2.00000
     81     -17.0634      2.00000
     82     -17.0429      2.00000
     83     -17.0401      2.00000
     84     -17.0206      2.00000
     85     -17.0121      2.00000
     86     -17.0072      2.00000
     87     -16.9976      2.00000
     88     -16.9883      2.00000
     89     -16.9774      2.00000
     90     -16.9634      2.00000
     91     -16.9550      2.00000
     92     -16.9459      2.00000
     93     -16.9329      2.00000
     94     -16.9193      2.00000
     95     -16.9124      2.00000
     96     -16.9020      2.00000
     97     -16.8956      2.00000
     98     -16.8737      2.00000
     99     -16.8680      2.00000
    100     -16.8665      2.00000
    101     -16.8616      2.00000
    102     -16.8426      2.00000
    103     -16.8277      2.00000
    104     -16.8225      2.00000
    105     -16.8074      2.00000
    106     -16.8038      2.00000
    107     -16.7867      2.00000
    108     -16.7724      2.00000
    109     -16.7651      2.00000
    110     -16.7480      2.00000
    111     -16.7424      2.00000
    112     -16.7329      2.00000
    113     -16.7307      2.00000
    114     -16.7084      2.00000
    115     -16.7048      2.00000
    116     -16.6940      2.00000
    117     -16.6835      2.00000
    118     -16.6628      2.00000
    119     -16.6521      2.00000
    120     -16.6438      2.00000
    121     -16.6305      2.00000
    122     -16.6129      2.00000
    123     -16.6005      2.00000
    124     -16.5969      2.00000
    125     -16.5789      2.00000
    126     -16.5727      2.00000
    127     -16.5610      2.00000
    128     -16.5474      2.00000
    129     -16.5420      2.00000
    130     -16.5400      2.00000
    131     -16.5283      2.00000
    132     -16.4822      2.00000
    133     -16.4746      2.00000
    134     -16.4351      2.00000
    135     -16.4293      2.00000
    136     -16.4075      2.00000
    137     -16.3975      2.00000
    138     -16.3690      2.00000
    139     -16.3415      2.00000
    140     -15.8491      2.00000
    141     -15.8139      2.00000
    142     -15.7737      2.00000
    143     -15.6693      2.00000
    144     -15.6358      2.00000
    145     -15.5996      2.00000
    146     -15.5700      2.00000
    147     -15.5333      2.00000
    148     -15.5208      2.00000
    149     -15.4718      2.00000
    150     -15.4518      2.00000
    151     -15.4019      2.00000
    152     -15.3775      2.00000
    153     -15.3495      2.00000
    154     -15.3254      2.00000
    155     -15.2829      2.00000
    156     -15.2651      2.00000
    157     -15.2572      2.00000
    158     -15.2446      2.00000
    159     -15.2341      2.00000
    160     -15.2174      2.00000
    161     -15.2110      2.00000
    162     -15.1755      2.00000
    163     -15.1655      2.00000
    164     -15.1592      2.00000
    165     -15.1447      2.00000
    166     -15.1357      2.00000
    167     -15.1140      2.00000
    168     -15.1056      2.00000
    169     -15.0856      2.00000
    170     -15.0743      2.00000
    171     -15.0686      2.00000
    172     -15.0589      2.00000
    173     -15.0354      2.00000
    174     -15.0239      2.00000
    175     -15.0093      2.00000
    176     -14.9937      2.00000
    177     -14.9828      2.00000
    178     -14.9681      2.00000
    179     -14.9503      2.00000
    180     -14.9380      2.00000
    181     -14.9266      2.00000
    182     -14.9145      2.00000
    183     -14.8885      2.00000
    184     -14.8779      2.00000
    185     -14.8677      2.00000
    186     -14.8600      2.00000
    187     -14.8483      2.00000
    188     -14.7899      2.00000
    189     -14.7797      2.00000
    190     -14.7589      2.00000
    191     -14.6936      2.00000
    192     -14.6754      2.00000
    193     -14.6640      2.00000
    194     -14.6496      2.00000
    195     -14.5355      2.00000
    196     -14.5134      2.00000
    197     -14.4413      2.00000
    198     -14.2568      2.00000
    199      -7.8325      2.00000
    200      -5.3414      2.00000
    201      -5.2900      2.00000
    202      -5.1979      2.00000
    203      -5.1669      2.00000
    204      -5.1077      2.00000
    205      -5.0528      2.00000
    206      -5.0141      2.00000
    207      -4.9209      2.00000
    208      -4.9045      2.00000
    209      -4.8869      2.00000
    210      -4.8207      2.00000
    211      -4.7988      2.00000
    212      -4.7798      2.00000
    213      -4.7061      2.00000
    214      -4.6921      2.00000
    215      -4.6624      2.00000
    216      -4.6086      2.00000
    217      -4.5419      2.00000
    218      -3.6022      2.00000
    219      -3.4454      2.00000
    220      -3.4147      2.00000
    221      -3.2663      2.00000
    222      -3.2147      2.00000
    223      -3.1947      2.00000
    224      -3.1525      2.00000
    225      -3.1210      2.00000
    226      -3.0738      2.00000
    227      -3.0466      2.00000
    228      -3.0321      2.00000
    229      -3.0127      2.00000
    230      -2.9741      2.00000
    231      -2.9738      2.00000
    232      -2.9591      2.00000
    233      -2.9218      2.00000
    234      -2.9104      2.00000
    235      -2.8526      2.00000
    236      -2.8321      2.00000
    237      -2.8269      2.00000
    238      -2.8051      2.00000
    239      -2.7946      2.00000
    240      -2.7723      2.00000
    241      -2.7586      2.00000
    242      -2.7338      2.00000
    243      -2.7246      2.00000
    244      -2.6922      2.00000
    245      -2.6831      2.00000
    246      -2.6786      2.00000
    247      -2.6474      2.00000
    248      -2.6413      2.00000
    249      -2.6301      2.00000
    250      -2.6044      2.00000
    251      -2.5992      2.00000
    252      -2.5922      2.00000
    253      -2.5836      2.00000
    254      -2.5506      2.00000
    255      -2.5338      2.00000
    256      -2.5039      2.00000
    257      -2.4891      2.00000
    258      -2.4787      2.00000
    259      -2.4395      2.00000
    260      -2.4260      2.00000
    261      -2.3993      2.00000
    262      -2.3794      2.00000
    263      -2.3404      2.00000
    264      -2.3288      2.00000
    265      -2.2971      2.00000
    266      -2.2623      2.00000
    267      -2.2573      2.00000
    268      -2.2380      2.00000
    269      -2.2154      2.00000
    270      -2.1729      2.00000
    271      -2.1629      2.00000
    272      -2.1406      2.00000
    273      -2.0943      2.00000
    274      -2.0852      2.00000
    275      -2.0393      2.00000
    276      -1.9896      2.00000
    277      -1.7725      2.00000
    278      -1.6490      2.00000
    279      -1.2650      2.00000
    280      -1.1155      2.00000
    281      -1.0769      2.00000
    282      -1.0371      2.00000
    283      -1.0104      2.00000
    284      -0.9779      2.00000
    285      -0.9054      2.00000
    286      -0.8851      2.00000
    287      -0.8560      2.00000
    288      -0.8237      2.00000
    289      -0.8092      2.00000
    290      -0.7953      2.00000
    291      -0.7618      2.00000
    292      -0.7533      2.00000
    293      -0.7327      2.00000
    294      -0.7058      2.00000
    295      -0.6955      2.00000
    296      -0.6813      2.00000
    297      -0.6549      2.00000
    298      -0.6298      2.00000
    299      -0.6233      2.00000
    300      -0.6063      2.00000
    301      -0.5906      2.00000
    302      -0.5701      2.00000
    303      -0.5481      2.00000
    304      -0.5273      2.00000
    305      -0.5241      2.00000
    306      -0.5134      2.00000
    307      -0.4781      2.00000
    308      -0.4516      2.00000
    309      -0.4417      2.00000
    310      -0.4334      2.00000
    311      -0.3991      2.00000
    312      -0.3787      2.00000
    313      -0.3737      2.00000
    314      -0.3647      2.00000
    315      -0.3542      2.00000
    316      -0.3359      2.00000
    317      -0.3272      2.00000
    318      -0.3117      2.00000
    319      -0.2999      2.00000
    320      -0.2820      2.00000
    321      -0.2769      2.00000
    322      -0.2574      2.00000
    323      -0.2302      2.00000
    324      -0.2137      2.00000
    325      -0.2013      2.00000
    326      -0.1877      2.00000
    327      -0.1781      2.00000
    328      -0.1430      2.00000
    329      -0.1375      2.00000
    330      -0.1247      2.00000
    331      -0.1222      2.00000
    332      -0.1044      2.00000
    333      -0.0886      2.00000
    334      -0.0483      2.00000
    335      -0.0239      2.00000
    336      -0.0182      2.00000
    337      -0.0013      2.00000
    338       0.0143      2.00000
    339       0.0240      2.00000
    340       0.0480      2.00000
    341       0.0736      2.00000
    342       0.0978      2.00000
    343       0.1065      2.00000
    344       0.1344      2.00000
    345       0.1422      2.00000
    346       0.1771      2.00000
    347       0.1806      2.00000
    348       0.2193      2.00000
    349       0.2417      2.00000
    350       0.2527      2.00000
    351       0.2635      2.00000
    352       0.2831      2.00000
    353       0.2997      2.00000
    354       0.3158      2.00000
    355       0.3425      2.00000
    356       0.3707      2.00000
    357       0.3796      2.00000
    358       0.4256      2.00000
    359       0.4481      2.00000
    360       0.4715      2.00000
    361       0.4848      2.00000
    362       0.5162      2.00000
    363       0.5386      2.00000
    364       0.5584      2.00000
    365       0.6444      2.00000
    366       0.6693      2.00000
    367       0.6917      2.00000
    368       0.7132      2.00000
    369       0.7699      2.00000
    370       0.8079      2.00000
    371       0.9022      2.00000
    372       0.9300      2.00000
    373       0.9531      2.00000
    374       1.0300      2.00000
    375       1.0410      2.00000
    376       1.0476      2.00000
    377       1.0779      2.00000
    378       1.0880      2.00000
    379       1.1076      2.00000
    380       1.1164      2.00000
    381       1.1462      2.00000
    382       1.1701      2.00000
    383       1.1795      2.00000
    384       1.2096      2.00000
    385       1.2104      2.00000
    386       1.2302      2.00000
    387       1.2487      2.00000
    388       1.2753      2.00000
    389       1.2809      2.00000
    390       1.2978      2.00000
    391       1.3041      2.00000
    392       1.3155      2.00000
    393       1.3306      2.00000
    394       1.3465      2.00000
    395       1.3718      2.00000
    396       1.3789      2.00000
    397       1.3862      2.00000
    398       1.3938      2.00000
    399       1.4139      2.00000
    400       1.4248      2.00000
    401       1.4323      2.00000
    402       1.4466      2.00000
    403       1.4614      2.00000
    404       1.4764      2.00000
    405       1.4945      2.00000
    406       1.5117      2.00000
    407       1.5287      2.00000
    408       1.5411      2.00000
    409       1.5463      2.00000
    410       1.5661      2.00000
    411       1.5941      2.00000
    412       1.6010      2.00000
    413       1.6210      2.00000
    414       1.6313      2.00000
    415       1.6376      2.00000
    416       1.6635      2.00000
    417       1.6823      2.00000
    418       1.6947      2.00000
    419       1.7053      2.00000
    420       1.7401      2.00000
    421       1.7600      2.00000
    422       1.7814      2.00000
    423       1.7981      2.00000
    424       1.8069      2.00000
    425       1.8314      2.00000
    426       1.8707      2.00000
    427       1.9262      2.00000
    428       1.9443      2.00000
    429       1.9960      2.00000
    430       2.0359      2.00000
    431       2.0521      2.00000
    432       2.2030      2.00000
    433       6.7528      0.00000
    434       7.6936      0.00000
    435       7.7681      0.00000
    436       8.0122      0.00000
    437       8.1006      0.00000
    438       8.2145      0.00000
    439       8.2210      0.00000
    440       8.3041      0.00000
    441       8.3542      0.00000
    442       8.4007      0.00000
    443       8.4655      0.00000
    444       8.4825      0.00000
    445       8.5218      0.00000
    446       8.5273      0.00000
    447       8.5974      0.00000
    448       8.6421      0.00000
    449       8.6742      0.00000
    450       8.7068      0.00000
    451       8.7128      0.00000
    452       8.7328      0.00000
    453       8.7458      0.00000
    454       8.7909      0.00000
    455       8.8052      0.00000
    456       8.8439      0.00000
    457       8.8534      0.00000
    458       8.8766      0.00000
    459       8.8918      0.00000
    460       8.8991      0.00000
    461       8.9287      0.00000
    462       8.9586      0.00000
    463       8.9899      0.00000
    464       9.0000      0.00000
    465       9.0180      0.00000
    466       9.0286      0.00000
    467       9.0519      0.00000
    468       9.0747      0.00000
    469       9.0884      0.00000
    470       9.1026      0.00000
    471       9.1353      0.00000
    472       9.1471      0.00000
    473       9.1722      0.00000
    474       9.1875      0.00000
    475       9.2012      0.00000
    476       9.2167      0.00000
    477       9.2245      0.00000
    478       9.2392      0.00000
    479       9.2582      0.00000
    480       9.2633      0.00000
    481       9.2855      0.00000
    482       9.2933      0.00000
    483       9.3122      0.00000
    484       9.3276      0.00000
    485       9.3492      0.00000
    486       9.3654      0.00000
    487       9.3749      0.00000
    488       9.3981      0.00000
    489       9.4169      0.00000
    490       9.4209      0.00000
    491       9.4469      0.00000
    492       9.4501      0.00000
    493       9.4774      0.00000
    494       9.4877      0.00000
    495       9.5068      0.00000
    496       9.5229      0.00000
    497       9.5255      0.00000
    498       9.5458      0.00000
    499       9.5602      0.00000
    500       9.5717      0.00000
    501       9.5857      0.00000
    502       9.6123      0.00000
    503       9.6278      0.00000
    504       9.6404      0.00000
    505       9.6591      0.00000
    506       9.6670      0.00000
    507       9.6736      0.00000
    508       9.6778      0.00000
    509       9.6971      0.00000
    510       9.7296      0.00000
    511       9.7738      0.00000
    512       9.7866      0.00000
    513       9.8081      0.00000
    514       9.8197      0.00000
    515       9.8542      0.00000
    516       9.8683      0.00000
    517       9.8927      0.00000
    518       9.9211      0.00000
    519       9.9560      0.00000
    520       9.9699      0.00000
    521      10.0016      0.00000
    522      10.0690      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2804      2.00000
      2     -36.2454      2.00000
      3     -36.1918      2.00000
      4     -36.1868      2.00000
      5     -36.1798      2.00000
      6     -36.1559      2.00000
      7     -36.1034      2.00000
      8     -36.0370      2.00000
      9     -35.9968      2.00000
     10     -35.9880      2.00000
     11     -35.9616      2.00000
     12     -35.9297      2.00000
     13     -35.8490      2.00000
     14     -35.8287      2.00000
     15     -35.7914      2.00000
     16     -35.7712      2.00000
     17     -35.7586      2.00000
     18     -35.7563      2.00000
     19     -35.7104      2.00000
     20     -35.7083      2.00000
     21     -35.6574      2.00000
     22     -35.5125      2.00000
     23     -35.5010      2.00000
     24     -35.5008      2.00000
     25     -35.4924      2.00000
     26     -35.4916      2.00000
     27     -35.4896      2.00000
     28     -35.4386      2.00000
     29     -35.4356      2.00000
     30     -35.4311      2.00000
     31     -19.5495      2.00000
     32     -18.6433      2.00000
     33     -18.5686      2.00000
     34     -18.5118      2.00000
     35     -18.4928      2.00000
     36     -18.4133      2.00000
     37     -18.3415      2.00000
     38     -18.3051      2.00000
     39     -18.2088      2.00000
     40     -18.1802      2.00000
     41     -18.1676      2.00000
     42     -18.0913      2.00000
     43     -18.0887      2.00000
     44     -18.0603      2.00000
     45     -18.0227      2.00000
     46     -18.0166      2.00000
     47     -17.9810      2.00000
     48     -17.9214      2.00000
     49     -17.8668      2.00000
     50     -17.6175      2.00000
     51     -17.5820      2.00000
     52     -17.4964      2.00000
     53     -17.4912      2.00000
     54     -17.4626      2.00000
     55     -17.4301      2.00000
     56     -17.4047      2.00000
     57     -17.3968      2.00000
     58     -17.3768      2.00000
     59     -17.3513      2.00000
     60     -17.3391      2.00000
     61     -17.3290      2.00000
     62     -17.3174      2.00000
     63     -17.3091      2.00000
     64     -17.2885      2.00000
     65     -17.2739      2.00000
     66     -17.2383      2.00000
     67     -17.2378      2.00000
     68     -17.2102      2.00000
     69     -17.2017      2.00000
     70     -17.1853      2.00000
     71     -17.1760      2.00000
     72     -17.1599      2.00000
     73     -17.1557      2.00000
     74     -17.1507      2.00000
     75     -17.1368      2.00000
     76     -17.1284      2.00000
     77     -17.1220      2.00000
     78     -17.1091      2.00000
     79     -17.0948      2.00000
     80     -17.0744      2.00000
     81     -17.0631      2.00000
     82     -17.0471      2.00000
     83     -17.0356      2.00000
     84     -17.0230      2.00000
     85     -17.0189      2.00000
     86     -17.0071      2.00000
     87     -17.0047      2.00000
     88     -16.9920      2.00000
     89     -16.9783      2.00000
     90     -16.9707      2.00000
     91     -16.9544      2.00000
     92     -16.9445      2.00000
     93     -16.9265      2.00000
     94     -16.9161      2.00000
     95     -16.9127      2.00000
     96     -16.9041      2.00000
     97     -16.8958      2.00000
     98     -16.8908      2.00000
     99     -16.8675      2.00000
    100     -16.8590      2.00000
    101     -16.8447      2.00000
    102     -16.8388      2.00000
    103     -16.8298      2.00000
    104     -16.8175      2.00000
    105     -16.8099      2.00000
    106     -16.8012      2.00000
    107     -16.7958      2.00000
    108     -16.7710      2.00000
    109     -16.7621      2.00000
    110     -16.7546      2.00000
    111     -16.7452      2.00000
    112     -16.7336      2.00000
    113     -16.7254      2.00000
    114     -16.7087      2.00000
    115     -16.7040      2.00000
    116     -16.6954      2.00000
    117     -16.6839      2.00000
    118     -16.6726      2.00000
    119     -16.6520      2.00000
    120     -16.6387      2.00000
    121     -16.6301      2.00000
    122     -16.6149      2.00000
    123     -16.5990      2.00000
    124     -16.5936      2.00000
    125     -16.5790      2.00000
    126     -16.5728      2.00000
    127     -16.5593      2.00000
    128     -16.5458      2.00000
    129     -16.5412      2.00000
    130     -16.5389      2.00000
    131     -16.5304      2.00000
    132     -16.4834      2.00000
    133     -16.4755      2.00000
    134     -16.4339      2.00000
    135     -16.4274      2.00000
    136     -16.4075      2.00000
    137     -16.4002      2.00000
    138     -16.3690      2.00000
    139     -16.3411      2.00000
    140     -15.8487      2.00000
    141     -15.8150      2.00000
    142     -15.7590      2.00000
    143     -15.6649      2.00000
    144     -15.6458      2.00000
    145     -15.6117      2.00000
    146     -15.5720      2.00000
    147     -15.5434      2.00000
    148     -15.5191      2.00000
    149     -15.4712      2.00000
    150     -15.4372      2.00000
    151     -15.4147      2.00000
    152     -15.3601      2.00000
    153     -15.3508      2.00000
    154     -15.3136      2.00000
    155     -15.2855      2.00000
    156     -15.2835      2.00000
    157     -15.2669      2.00000
    158     -15.2448      2.00000
    159     -15.2214      2.00000
    160     -15.2119      2.00000
    161     -15.2103      2.00000
    162     -15.1721      2.00000
    163     -15.1611      2.00000
    164     -15.1552      2.00000
    165     -15.1497      2.00000
    166     -15.1336      2.00000
    167     -15.1204      2.00000
    168     -15.1078      2.00000
    169     -15.0874      2.00000
    170     -15.0803      2.00000
    171     -15.0625      2.00000
    172     -15.0553      2.00000
    173     -15.0400      2.00000
    174     -15.0288      2.00000
    175     -15.0102      2.00000
    176     -14.9917      2.00000
    177     -14.9773      2.00000
    178     -14.9746      2.00000
    179     -14.9397      2.00000
    180     -14.9389      2.00000
    181     -14.9173      2.00000
    182     -14.9097      2.00000
    183     -14.9033      2.00000
    184     -14.8794      2.00000
    185     -14.8708      2.00000
    186     -14.8578      2.00000
    187     -14.8477      2.00000
    188     -14.7893      2.00000
    189     -14.7785      2.00000
    190     -14.7624      2.00000
    191     -14.6937      2.00000
    192     -14.6739      2.00000
    193     -14.6676      2.00000
    194     -14.6460      2.00000
    195     -14.5360      2.00000
    196     -14.5136      2.00000
    197     -14.4412      2.00000
    198     -14.2606      2.00000
    199      -7.8320      2.00000
    200      -5.3606      2.00000
    201      -5.2723      2.00000
    202      -5.1996      2.00000
    203      -5.1623      2.00000
    204      -5.0970      2.00000
    205      -5.0507      2.00000
    206      -5.0129      2.00000
    207      -4.9267      2.00000
    208      -4.9086      2.00000
    209      -4.8899      2.00000
    210      -4.8251      2.00000
    211      -4.7887      2.00000
    212      -4.7854      2.00000
    213      -4.7035      2.00000
    214      -4.6899      2.00000
    215      -4.6643      2.00000
    216      -4.6077      2.00000
    217      -4.5426      2.00000
    218      -3.5692      2.00000
    219      -3.4568      2.00000
    220      -3.4255      2.00000
    221      -3.2642      2.00000
    222      -3.2287      2.00000
    223      -3.1806      2.00000
    224      -3.1501      2.00000
    225      -3.0950      2.00000
    226      -3.0467      2.00000
    227      -3.0436      2.00000
    228      -3.0251      2.00000
    229      -3.0046      2.00000
    230      -2.9973      2.00000
    231      -2.9742      2.00000
    232      -2.9693      2.00000
    233      -2.9485      2.00000
    234      -2.8822      2.00000
    235      -2.8654      2.00000
    236      -2.8491      2.00000
    237      -2.8229      2.00000
    238      -2.8038      2.00000
    239      -2.7894      2.00000
    240      -2.7648      2.00000
    241      -2.7592      2.00000
    242      -2.7366      2.00000
    243      -2.7269      2.00000
    244      -2.7000      2.00000
    245      -2.6878      2.00000
    246      -2.6826      2.00000
    247      -2.6743      2.00000
    248      -2.6484      2.00000
    249      -2.6357      2.00000
    250      -2.6209      2.00000
    251      -2.5993      2.00000
    252      -2.5915      2.00000
    253      -2.5709      2.00000
    254      -2.5413      2.00000
    255      -2.5240      2.00000
    256      -2.5066      2.00000
    257      -2.4951      2.00000
    258      -2.4743      2.00000
    259      -2.4369      2.00000
    260      -2.4259      2.00000
    261      -2.4033      2.00000
    262      -2.3864      2.00000
    263      -2.3573      2.00000
    264      -2.3354      2.00000
    265      -2.2952      2.00000
    266      -2.2661      2.00000
    267      -2.2602      2.00000
    268      -2.2318      2.00000
    269      -2.2161      2.00000
    270      -2.1689      2.00000
    271      -2.1583      2.00000
    272      -2.1352      2.00000
    273      -2.0948      2.00000
    274      -2.0623      2.00000
    275      -2.0397      2.00000
    276      -1.9920      2.00000
    277      -1.7869      2.00000
    278      -1.6494      2.00000
    279      -1.2644      2.00000
    280      -1.1291      2.00000
    281      -1.0731      2.00000
    282      -1.0398      2.00000
    283      -1.0262      2.00000
    284      -0.9786      2.00000
    285      -0.9074      2.00000
    286      -0.8898      2.00000
    287      -0.8727      2.00000
    288      -0.8259      2.00000
    289      -0.8233      2.00000
    290      -0.7827      2.00000
    291      -0.7735      2.00000
    292      -0.7401      2.00000
    293      -0.7255      2.00000
    294      -0.7061      2.00000
    295      -0.6998      2.00000
    296      -0.6848      2.00000
    297      -0.6619      2.00000
    298      -0.6400      2.00000
    299      -0.6267      2.00000
    300      -0.6063      2.00000
    301      -0.5708      2.00000
    302      -0.5628      2.00000
    303      -0.5575      2.00000
    304      -0.5231      2.00000
    305      -0.5074      2.00000
    306      -0.4865      2.00000
    307      -0.4625      2.00000
    308      -0.4484      2.00000
    309      -0.4423      2.00000
    310      -0.4378      2.00000
    311      -0.3916      2.00000
    312      -0.3793      2.00000
    313      -0.3751      2.00000
    314      -0.3565      2.00000
    315      -0.3505      2.00000
    316      -0.3406      2.00000
    317      -0.3317      2.00000
    318      -0.3140      2.00000
    319      -0.3080      2.00000
    320      -0.2777      2.00000
    321      -0.2653      2.00000
    322      -0.2431      2.00000
    323      -0.2307      2.00000
    324      -0.2157      2.00000
    325      -0.2082      2.00000
    326      -0.1987      2.00000
    327      -0.1841      2.00000
    328      -0.1500      2.00000
    329      -0.1390      2.00000
    330      -0.1318      2.00000
    331      -0.1196      2.00000
    332      -0.1014      2.00000
    333      -0.0735      2.00000
    334      -0.0578      2.00000
    335      -0.0495      2.00000
    336      -0.0265      2.00000
    337      -0.0008      2.00000
    338       0.0197      2.00000
    339       0.0265      2.00000
    340       0.0516      2.00000
    341       0.0650      2.00000
    342       0.1009      2.00000
    343       0.1194      2.00000
    344       0.1383      2.00000
    345       0.1601      2.00000
    346       0.1682      2.00000
    347       0.1900      2.00000
    348       0.1958      2.00000
    349       0.2419      2.00000
    350       0.2517      2.00000
    351       0.2771      2.00000
    352       0.2863      2.00000
    353       0.3132      2.00000
    354       0.3220      2.00000
    355       0.3379      2.00000
    356       0.3658      2.00000
    357       0.3831      2.00000
    358       0.4269      2.00000
    359       0.4510      2.00000
    360       0.4734      2.00000
    361       0.4863      2.00000
    362       0.5160      2.00000
    363       0.5369      2.00000
    364       0.5576      2.00000
    365       0.6433      2.00000
    366       0.6728      2.00000
    367       0.6882      2.00000
    368       0.7155      2.00000
    369       0.7683      2.00000
    370       0.8390      2.00000
    371       0.8863      2.00000
    372       0.9122      2.00000
    373       0.9389      2.00000
    374       1.0227      2.00000
    375       1.0353      2.00000
    376       1.0584      2.00000
    377       1.0650      2.00000
    378       1.0963      2.00000
    379       1.1102      2.00000
    380       1.1237      2.00000
    381       1.1564      2.00000
    382       1.1664      2.00000
    383       1.1856      2.00000
    384       1.1927      2.00000
    385       1.2024      2.00000
    386       1.2314      2.00000
    387       1.2482      2.00000
    388       1.2529      2.00000
    389       1.2885      2.00000
    390       1.3053      2.00000
    391       1.3109      2.00000
    392       1.3285      2.00000
    393       1.3450      2.00000
    394       1.3596      2.00000
    395       1.3649      2.00000
    396       1.3812      2.00000
    397       1.3901      2.00000
    398       1.4033      2.00000
    399       1.4164      2.00000
    400       1.4238      2.00000
    401       1.4494      2.00000
    402       1.4551      2.00000
    403       1.4697      2.00000
    404       1.4775      2.00000
    405       1.4934      2.00000
    406       1.5004      2.00000
    407       1.5293      2.00000
    408       1.5325      2.00000
    409       1.5440      2.00000
    410       1.5609      2.00000
    411       1.5943      2.00000
    412       1.6020      2.00000
    413       1.6131      2.00000
    414       1.6308      2.00000
    415       1.6358      2.00000
    416       1.6687      2.00000
    417       1.6926      2.00000
    418       1.6984      2.00000
    419       1.6999      2.00000
    420       1.7389      2.00000
    421       1.7583      2.00000
    422       1.7836      2.00000
    423       1.7989      2.00000
    424       1.8071      2.00000
    425       1.8295      2.00000
    426       1.8694      2.00000
    427       1.9264      2.00000
    428       1.9431      2.00000
    429       1.9963      2.00000
    430       2.0163      2.00000
    431       2.0366      2.00000
    432       2.2046      2.00000
    433       6.7191      0.00000
    434       7.7195      0.00000
    435       7.7575      0.00000
    436       7.9770      0.00000
    437       8.0971      0.00000
    438       8.1900      0.00000
    439       8.2344      0.00000
    440       8.3366      0.00000
    441       8.3957      0.00000
    442       8.4396      0.00000
    443       8.4512      0.00000
    444       8.5072      0.00000
    445       8.5186      0.00000
    446       8.5429      0.00000
    447       8.5540      0.00000
    448       8.6380      0.00000
    449       8.6486      0.00000
    450       8.6621      0.00000
    451       8.7118      0.00000
    452       8.7364      0.00000
    453       8.7520      0.00000
    454       8.7708      0.00000
    455       8.8098      0.00000
    456       8.8361      0.00000
    457       8.8616      0.00000
    458       8.8711      0.00000
    459       8.8913      0.00000
    460       8.9097      0.00000
    461       8.9235      0.00000
    462       8.9442      0.00000
    463       8.9890      0.00000
    464       9.0033      0.00000
    465       9.0144      0.00000
    466       9.0222      0.00000
    467       9.0519      0.00000
    468       9.0683      0.00000
    469       9.0980      0.00000
    470       9.1069      0.00000
    471       9.1366      0.00000
    472       9.1630      0.00000
    473       9.1779      0.00000
    474       9.1973      0.00000
    475       9.2068      0.00000
    476       9.2214      0.00000
    477       9.2334      0.00000
    478       9.2454      0.00000
    479       9.2534      0.00000
    480       9.2752      0.00000
    481       9.2901      0.00000
    482       9.3027      0.00000
    483       9.3145      0.00000
    484       9.3268      0.00000
    485       9.3423      0.00000
    486       9.3455      0.00000
    487       9.3715      0.00000
    488       9.3883      0.00000
    489       9.4097      0.00000
    490       9.4201      0.00000
    491       9.4365      0.00000
    492       9.4521      0.00000
    493       9.4698      0.00000
    494       9.4791      0.00000
    495       9.4964      0.00000
    496       9.5172      0.00000
    497       9.5343      0.00000
    498       9.5482      0.00000
    499       9.5705      0.00000
    500       9.5832      0.00000
    501       9.5970      0.00000
    502       9.6203      0.00000
    503       9.6338      0.00000
    504       9.6416      0.00000
    505       9.6485      0.00000
    506       9.6565      0.00000
    507       9.6851      0.00000
    508       9.7159      0.00000
    509       9.7175      0.00000
    510       9.7383      0.00000
    511       9.7617      0.00000
    512       9.7803      0.00000
    513       9.8060      0.00000
    514       9.8296      0.00000
    515       9.8570      0.00000
    516       9.8751      0.00000
    517       9.9147      0.00000
    518       9.9307      0.00000
    519       9.9458      0.00000
    520       9.9704      0.00000
    521      10.0259      0.00000
    522      10.0479      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.327 -15.011   0.022  -0.064  -0.042  -0.028   0.080   0.052
-15.011  18.298  -0.028   0.081   0.053   0.035  -0.103  -0.067
  0.022  -0.028  -8.503   0.025   0.019  10.219  -0.033  -0.026
 -0.064   0.081   0.025  -8.580  -0.052  -0.033  10.322   0.070
 -0.042   0.053   0.019  -0.052  -8.533  -0.026   0.070  10.260
 -0.028   0.035  10.219  -0.033  -0.026 -12.129   0.045   0.035
  0.080  -0.103  -0.033  10.322   0.070   0.045 -12.267  -0.094
  0.052  -0.067  -0.026   0.070  10.260   0.035  -0.094 -12.185
 total augmentation occupancy for first ion, spin component:           1
  2.904   0.514  -0.081   0.238   0.158  -0.035   0.105   0.069
  0.514   0.134  -0.078   0.228   0.150  -0.019   0.059   0.039
 -0.081  -0.078   2.203  -0.032  -0.041   0.260  -0.035  -0.030
  0.238   0.228  -0.032   2.361   0.104  -0.034   0.374   0.078
  0.158   0.150  -0.041   0.104   2.251  -0.029   0.078   0.303
 -0.035  -0.019   0.260  -0.034  -0.029   0.035  -0.011  -0.008
  0.105   0.059  -0.035   0.374   0.078  -0.011   0.069   0.023
  0.069   0.039  -0.030   0.078   0.303  -0.008   0.023   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16917.02515-16784.00741-15820.10684    29.00114   -13.21544   -27.75378
  Hartree  5576.03510  5623.13594  6132.87595     4.97552     8.24697    -6.22331
  E(xc)   -4053.74473 -4053.15746 -4049.01105     0.19983    -0.22600    -0.06531
  Local   -1933.25635 -2086.11262 -3527.04560   -21.21416    -6.84847    26.48662
  n-local -2183.39122 -2182.89146 -2197.37904     0.72422     0.95491    -0.68357
  augment  1164.02878  1162.35627  1166.11156    -0.95102     0.57643     0.58496
  Kinetic 15135.93046 15111.17896 15078.89536   -15.16394     9.10767     6.79063
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.51964   -45.59429   -51.75618    -2.42841    -1.40393    -0.86376
  in kB     -46.46817   -44.58543   -50.61097    -2.37468    -1.37286    -0.84464
  external pressure =      -47.22 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.935E+02 0.512E+01 0.937E+02   -.110E+03 0.390E+01 -.120E+03   0.172E+02 -.911E+01 0.264E+02   0.199E-04 -.740E-04 0.385E-03
   0.121E+03 0.193E+01 0.107E+03   -.143E+03 0.608E+01 -.135E+03   0.215E+02 -.790E+01 0.273E+02   -.235E-03 -.276E-03 -.415E-04
   0.990E+02 0.123E+01 0.898E+02   -.115E+03 0.812E+01 -.114E+03   0.167E+02 -.951E+01 0.246E+02   0.323E-03 0.925E-04 0.380E-03
   -.991E+02 -.184E+01 -.102E+03   0.116E+03 -.103E+02 0.130E+03   -.169E+02 0.119E+02 -.275E+02   0.340E-03 -.275E-04 0.511E-03
   -.929E+02 -.919E+01 -.100E+03   0.108E+03 0.110E+01 0.125E+03   -.158E+02 0.835E+01 -.260E+02   -.489E-03 -.684E-04 -.531E-03
   -.899E+02 -.973E+00 -.107E+03   0.107E+03 -.102E+02 0.136E+03   -.171E+02 0.110E+02 -.278E+02   0.791E-04 -.100E-03 0.380E-03
   -.503E+02 0.769E+02 0.939E+02   0.513E+02 -.960E+02 -.120E+03   -.956E+00 0.192E+02 0.264E+02   0.629E-04 0.635E-04 0.400E-03
   -.712E+02 0.979E+02 0.107E+03   0.758E+02 -.120E+03 -.135E+03   -.445E+01 0.220E+02 0.279E+02   0.597E-04 -.330E-03 -.463E-04
   -.524E+02 0.832E+02 0.879E+02   0.528E+02 -.102E+03 -.112E+03   -.515E+00 0.193E+02 0.245E+02   -.229E-03 0.266E-03 0.448E-03
   0.524E+02 -.824E+02 -.939E+02   -.507E+02 0.103E+03 0.121E+03   -.174E+01 -.203E+02 -.267E+02   -.120E-03 0.314E-03 0.546E-03
   0.577E+02 -.723E+02 -.101E+03   -.589E+02 0.895E+02 0.125E+03   0.132E+01 -.178E+02 -.259E+02   0.738E-04 -.565E-03 -.479E-03
   0.446E+02 -.776E+02 -.107E+03   -.438E+02 0.983E+02 0.135E+03   -.867E+00 -.204E+02 -.276E+02   0.500E-04 0.125E-03 0.403E-03
   -.403E+02 -.810E+02 0.939E+02   0.563E+02 0.907E+02 -.120E+03   -.162E+02 -.981E+01 0.266E+02   -.774E-04 0.313E-04 0.375E-03
   -.534E+02 -.911E+02 0.108E+03   0.719E+02 0.102E+03 -.138E+03   -.181E+02 -.103E+02 0.288E+02   0.172E-03 0.453E-03 -.768E-04
   -.436E+02 -.839E+02 0.932E+02   0.600E+02 0.933E+02 -.118E+03   -.166E+02 -.946E+01 0.248E+02   -.287E-04 -.224E-03 -.258E-04
   0.455E+02 0.838E+02 -.101E+03   -.633E+02 -.913E+02 0.129E+03   0.177E+02 0.733E+01 -.273E+02   -.111E-03 -.173E-03 0.657E-04
   0.388E+02 0.843E+02 -.987E+02   -.545E+02 -.935E+02 0.124E+03   0.162E+02 0.947E+01 -.257E+02   0.136E-03 0.288E-03 0.279E-05
   0.432E+02 0.776E+02 -.109E+03   -.614E+02 -.870E+02 0.137E+03   0.180E+02 0.924E+01 -.279E+02   -.124E-03 -.466E-05 0.390E-03
   -.901E+02 -.768E+01 0.953E+02   0.107E+03 -.764E+00 -.122E+03   -.169E+02 0.852E+01 0.271E+02   0.602E-05 0.961E-04 0.225E-03
   -.927E+02 -.265E+01 0.114E+03   0.113E+03 -.963E+01 -.146E+03   -.189E+02 0.116E+02 0.298E+02   0.218E-03 -.349E-03 -.981E-03
   -.914E+02 -.341E+01 0.943E+02   0.108E+03 -.566E+01 -.120E+03   -.167E+02 0.916E+01 0.260E+02   -.761E-04 0.895E-04 0.296E-03
   0.869E+02 -.234E+01 -.110E+03   -.104E+03 0.136E+02 0.138E+03   0.165E+02 -.112E+02 -.276E+02   -.699E-04 0.905E-04 0.342E-03
   0.921E+02 -.627E+01 -.759E+02   -.106E+03 0.167E+02 0.102E+03   0.141E+02 -.107E+02 -.268E+02   0.144E-03 -.552E-03 -.121E-02
   0.876E+02 0.128E+01 -.107E+03   -.105E+03 0.962E+01 0.136E+03   0.171E+02 -.108E+02 -.281E+02   -.221E-04 0.133E-03 0.204E-03
   0.542E+02 -.781E+02 0.944E+02   -.548E+02 0.975E+02 -.121E+03   0.635E+00 -.196E+02 0.270E+02   -.108E-03 -.839E-04 0.202E-03
   0.522E+02 -.806E+02 0.111E+03   -.509E+02 0.104E+03 -.142E+03   -.116E+01 -.222E+02 0.286E+02   -.182E-05 0.205E-03 -.108E-02
   0.501E+02 -.774E+02 0.943E+02   -.503E+02 0.962E+02 -.120E+03   0.253E+00 -.190E+02 0.262E+02   -.511E-04 -.104E-03 0.278E-03
   -.439E+02 0.770E+02 -.109E+03   0.423E+02 -.973E+02 0.137E+03   0.158E+01 0.200E+02 -.275E+02   -.367E-04 -.872E-04 0.312E-03
   -.456E+02 0.777E+02 -.753E+02   0.438E+02 -.955E+02 0.102E+03   0.169E+01 0.181E+02 -.270E+02   0.131E-03 0.681E-04 -.114E-02
   -.460E+02 0.760E+02 -.107E+03   0.450E+02 -.965E+02 0.136E+03   0.102E+01 0.203E+02 -.283E+02   -.108E-03 -.930E-04 0.175E-03
   0.401E+02 0.863E+02 0.943E+02   -.563E+02 -.982E+02 -.121E+03   0.163E+02 0.120E+02 0.267E+02   0.117E-03 -.166E-04 0.252E-03
   0.463E+02 0.851E+02 0.111E+03   -.642E+02 -.948E+02 -.137E+03   0.179E+02 0.939E+01 0.257E+02   -.262E-03 0.201E-03 -.832E-03
   0.432E+02 0.818E+02 0.932E+02   -.594E+02 -.916E+02 -.119E+03   0.164E+02 0.991E+01 0.259E+02   0.131E-03 0.290E-04 0.299E-03
   -.461E+02 -.757E+02 -.108E+03   0.647E+02 0.850E+02 0.136E+03   -.183E+02 -.910E+01 -.272E+02   0.128E-03 0.387E-04 0.385E-03
   -.515E+02 -.451E+02 -.929E+02   0.685E+02 0.531E+02 0.122E+03   -.167E+02 -.828E+01 -.283E+02   0.205E-03 0.722E-03 -.424E-03
   -.446E+02 -.789E+02 -.105E+03   0.632E+02 0.887E+02 0.134E+03   -.183E+02 -.968E+01 -.281E+02   0.186E-03 -.109E-04 0.352E-03
   -.657E+02 -.235E+02 -.470E+01   0.914E+02 0.426E+02 0.453E+01   -.257E+02 -.191E+02 0.251E+00   -.267E-05 -.222E-04 0.164E-03
   -.632E+02 -.198E+02 0.818E+01   0.867E+02 0.399E+02 -.726E+01   -.239E+02 -.205E+02 -.101E+01   -.336E-03 -.263E-03 -.189E-03
   -.649E+02 -.242E+02 -.296E+01   0.912E+02 0.432E+02 0.299E+01   -.262E+02 -.189E+02 0.540E-01   -.341E-04 0.115E-03 0.508E-04
   0.651E+02 0.234E+02 -.734E+00   -.910E+02 -.422E+02 0.123E+00   0.259E+02 0.189E+02 0.679E+00   -.496E-04 0.610E-04 -.432E-05
   0.724E+02 0.275E+02 0.489E+01   -.989E+02 -.473E+02 -.411E+01   0.263E+02 0.196E+02 -.105E+01   -.524E-04 -.244E-04 -.182E-03
   0.631E+02 0.242E+02 -.151E+01   -.889E+02 -.435E+02 0.111E+01   0.258E+02 0.192E+02 0.472E+00   -.448E-04 -.350E-04 0.661E-04
   0.524E+02 -.414E+02 -.461E+01   -.819E+02 0.542E+02 0.426E+01   0.294E+02 -.128E+02 0.431E+00   0.168E-04 -.788E-05 0.166E-03
   0.534E+02 -.275E+02 0.747E+01   -.822E+02 0.372E+02 -.745E+01   0.295E+02 -.967E+01 -.468E-01   0.332E-03 0.416E-03 -.169E-03
   0.535E+02 -.451E+02 -.118E+01   -.831E+02 0.583E+02 0.967E+00   0.295E+02 -.132E+02 0.283E+00   -.210E-03 -.567E-04 0.117E-04
   -.523E+02 0.492E+02 -.267E+01   0.815E+02 -.620E+02 0.225E+01   -.292E+02 0.128E+02 0.465E+00   -.610E-04 -.487E-04 -.656E-04
   -.610E+02 0.398E+02 0.554E+01   0.929E+02 -.541E+02 -.524E+01   -.309E+02 0.142E+02 -.419E+00   0.596E-03 0.144E-03 -.877E-05
   -.526E+02 0.433E+02 -.189E+01   0.821E+02 -.560E+02 0.143E+01   -.295E+02 0.127E+02 0.538E+00   0.388E-04 0.168E-05 0.614E-04
   0.111E+02 0.661E+02 -.496E+00   -.742E+01 -.979E+02 -.237E+00   -.371E+01 0.318E+02 0.815E+00   -.848E-05 0.276E-05 0.154E-03
   -.734E+01 0.577E+02 0.121E+02   0.140E+02 -.886E+02 -.116E+02   -.682E+01 0.311E+02 -.614E+00   -.312E-03 0.196E-03 -.133E-03
   0.106E+02 0.693E+02 -.157E+01   -.709E+01 -.102E+03 0.122E+01   -.343E+01 0.321E+02 0.425E+00   0.152E-03 -.522E-04 0.740E-04
   -.943E+01 -.683E+02 -.890E+01   0.583E+01 0.100E+03 0.892E+01   0.365E+01 -.317E+02 0.562E-01   0.947E-04 -.303E-05 0.362E-04
   -.860E+01 -.701E+02 -.320E+01   0.475E+01 0.102E+03 0.515E+01   0.374E+01 -.321E+02 -.223E+01   -.199E-03 -.105E-03 -.167E-03
   -.104E+02 -.668E+02 -.394E+01   0.667E+01 0.988E+02 0.384E+01   0.377E+01 -.319E+02 0.175E+00   -.177E-04 0.416E-04 0.599E-04
   -.858E+02 0.130E+02 0.135E+00   0.114E+03 0.170E+01 -.162E+01   -.285E+02 -.148E+02 0.158E+01   0.887E-05 -.104E-04 0.291E-03
   -.790E+02 0.184E+01 0.301E+02   0.106E+03 0.138E+02 -.330E+02   -.271E+02 -.157E+02 0.280E+01   0.320E-03 -.227E-03 -.231E-03
   -.857E+02 0.984E+01 0.223E+01   0.114E+03 0.531E+01 -.343E+01   -.286E+02 -.151E+02 0.125E+01   -.681E-04 0.149E-03 0.298E-04
   0.855E+02 -.186E+02 0.174E+00   -.114E+03 0.405E+01 -.158E+01   0.284E+02 0.146E+02 0.148E+01   -.903E-04 0.771E-04 0.575E-04
   0.696E+02 -.249E+01 -.127E+02   -.963E+02 -.129E+02 0.158E+02   0.271E+02 0.154E+02 -.338E+01   0.608E-03 -.351E-06 -.285E-03
   0.857E+02 -.135E+02 0.614E+00   -.114E+03 -.127E+01 -.162E+01   0.284E+02 0.148E+02 0.110E+01   -.443E-05 -.291E-04 0.191E-03
   0.321E+02 -.803E+02 0.196E+01   -.591E+02 0.975E+02 -.359E+01   0.270E+02 -.172E+02 0.172E+01   0.114E-04 0.114E-04 0.302E-03
   0.428E+02 -.668E+02 0.143E+02   -.702E+02 0.827E+02 -.161E+02   0.274E+02 -.158E+02 0.164E+01   0.178E-03 0.190E-03 -.207E-03
   0.338E+02 -.801E+02 0.499E+01   -.613E+02 0.976E+02 -.646E+01   0.274E+02 -.175E+02 0.152E+01   -.642E-04 -.161E-03 0.547E-05
   -.323E+02 0.867E+02 0.600E+00   0.592E+02 -.104E+03 -.191E+01   -.271E+02 0.175E+02 0.138E+01   -.344E-04 -.122E-03 0.204E-04
   -.369E+02 0.649E+02 -.772E+01   0.636E+02 -.801E+02 0.105E+02   -.270E+02 0.155E+02 -.304E+01   -.302E-03 0.411E-03 -.263E-03
   -.313E+02 0.812E+02 -.219E+01   0.583E+02 -.984E+02 0.151E+01   -.270E+02 0.172E+02 0.770E+00   0.296E-04 0.942E-05 0.197E-03
   0.555E+02 0.679E+02 -.438E+01   -.570E+02 -.100E+03 0.349E+01   0.148E+01 0.321E+02 0.978E+00   -.195E-04 0.160E-05 0.297E-03
   0.476E+02 0.670E+02 0.227E+01   -.483E+02 -.962E+02 -.753E+00   0.655E+00 0.298E+02 -.176E+01   -.255E-04 0.118E-03 -.352E-03
   0.523E+02 0.691E+02 0.187E+01   -.536E+02 -.101E+03 -.268E+01   0.142E+01 0.324E+02 0.859E+00   0.141E-03 -.898E-04 0.114E-04
   -.555E+02 -.665E+02 0.102E+02   0.569E+02 0.985E+02 -.130E+02   -.133E+01 -.320E+02 0.277E+01   0.122E-03 0.358E-04 0.290E-05
   -.434E+02 -.657E+02 0.376E+01   0.430E+02 0.100E+03 -.302E+01   0.472E+00 -.334E+02 -.924E+00   -.374E-04 0.430E-03 -.195E-03
   -.542E+02 -.678E+02 0.171E+01   0.556E+02 0.998E+02 -.298E+01   -.139E+01 -.320E+02 0.136E+01   -.127E-04 0.147E-04 0.197E-03
   -.283E+00 0.415E-01 0.251E+02   0.282E+00 0.152E+00 -.577E+02   0.213E-02 -.195E+00 0.328E+02   -.505E-05 -.139E-04 0.317E-03
   -.500E+02 -.106E+03 0.358E+02   0.622E+02 0.140E+03 -.426E+02   -.111E+02 -.308E+02 0.523E+01   0.926E-04 0.297E-03 -.302E-03
   0.315E+00 0.286E+00 0.364E+02   -.404E+00 -.232E+00 -.680E+02   0.895E-01 -.576E-01 0.320E+02   0.374E-05 -.223E-07 0.421E-03
   0.889E-01 -.163E+01 0.792E+01   -.160E+00 0.229E+01 -.397E+02   0.775E-01 -.657E+00 0.324E+02   -.255E-04 -.471E-04 0.348E-03
   0.986E+01 0.170E+02 -.696E+01   -.277E+02 -.470E+02 -.731E+01   0.178E+02 0.299E+02 0.155E+02   0.482E-04 0.137E-03 -.160E-03
   -.853E-01 0.209E+00 0.290E+02   0.351E-01 -.196E+00 -.617E+02   0.508E-01 -.141E-01 0.328E+02   0.126E-05 -.143E-04 0.255E-03
   0.106E+03 0.447E+02 -.610E+01   -.104E+03 -.455E+02 0.594E+01   -.194E+01 0.830E+00 0.111E+00   0.370E-05 0.458E-04 -.973E-04
   0.124E+03 0.982E+02 0.113E+02   -.121E+03 -.973E+02 -.114E+02   -.295E+01 -.118E+01 0.322E+00   -.440E-03 -.244E-03 -.220E-03
   0.109E+03 0.495E+02 0.140E+02   -.107E+03 -.501E+02 -.135E+02   -.202E+01 0.693E+00 -.658E+00   0.148E-03 -.293E-04 0.290E-03
   -.111E+03 -.499E+02 -.127E+02   0.109E+03 0.507E+02 0.122E+02   0.190E+01 -.858E+00 0.469E+00   0.770E-04 -.102E-03 0.150E-03
   -.108E+03 -.427E+02 0.552E+00   0.105E+03 0.416E+02 0.243E+00   0.289E+01 0.879E+00 -.773E+00   -.150E-03 -.218E-04 -.332E-03
   -.108E+03 -.492E+02 0.555E+01   0.106E+03 0.499E+02 -.526E+01   0.197E+01 -.725E+00 -.360E+00   0.113E-04 0.260E-04 -.127E-03
   -.951E+02 0.700E+02 -.381E+01   0.948E+02 -.678E+02 0.367E+01   0.322E+00 -.214E+01 0.828E-01   -.181E-04 -.692E-05 -.147E-03
   -.107E+03 0.401E+02 0.290E+02   0.108E+03 -.388E+02 -.289E+02   -.205E+00 -.146E+01 0.570E-01   0.215E-04 -.142E-03 -.132E-03
   -.966E+02 0.705E+02 0.123E+02   0.962E+02 -.685E+02 -.118E+02   0.330E+00 -.204E+01 -.573E+00   -.633E-04 0.178E-03 0.325E-03
   0.932E+02 -.767E+02 -.158E+02   -.931E+02 0.746E+02 0.151E+02   -.116E+00 0.212E+01 0.600E+00   0.380E-04 0.104E-03 0.152E-03
   0.116E+03 -.778E+02 0.736E+01   -.112E+03 0.749E+02 -.643E+01   -.393E+01 0.270E+01 -.681E+00   -.248E-03 -.175E-03 -.146E-03
   0.954E+02 -.691E+02 0.425E+01   -.951E+02 0.671E+02 -.396E+01   -.315E+00 0.206E+01 -.351E+00   -.295E-04 -.323E-05 -.141E-03
   -.114E+02 -.118E+03 -.248E+01   0.975E+01 0.117E+03 0.239E+01   0.162E+01 0.135E+01 0.225E-01   0.199E-05 -.170E-04 -.150E-03
   0.352E+02 -.119E+03 0.244E+02   -.359E+02 0.119E+03 -.245E+02   0.293E+00 0.128E+01 0.271E+00   0.111E-03 0.124E-03 -.258E-04
   -.984E+01 -.118E+03 0.115E+02   0.829E+01 0.116E+03 -.111E+02   0.155E+01 0.132E+01 -.510E+00   -.140E-03 -.135E-03 0.350E-03
   0.104E+02 0.117E+03 -.224E+02   -.860E+01 -.116E+03 0.216E+02   -.175E+01 -.120E+01 0.794E+00   -.154E-03 -.388E-04 0.145E-03
   -.208E+01 0.127E+03 0.653E+01   0.119E+01 -.122E+03 -.587E+01   0.352E+00 -.416E+01 -.430E+00   0.775E-04 -.225E-03 -.110E-03
   0.121E+02 0.117E+03 0.523E+01   -.105E+02 -.116E+03 -.490E+01   -.165E+01 -.131E+01 -.398E+00   0.205E-04 -.303E-04 -.146E-03
   0.420E+00 0.140E+01 -.590E+02   0.193E-01 -.156E+01 0.586E+02   -.398E+00 0.128E+00 0.410E+00   -.783E-04 0.122E-03 0.132E-03
   -.344E+01 0.324E+01 -.474E+02   0.314E+01 -.321E+01 0.484E+02   0.272E+00 -.291E-01 -.860E+00   0.159E-03 0.364E-04 0.242E-03
   0.123E+01 0.154E+01 -.589E+02   -.118E+01 -.152E+01 0.590E+02   -.476E-01 -.246E-01 -.108E+00   0.391E-05 -.779E-05 -.877E-04
   0.550E+01 0.115E+02 0.401E+02   -.551E+01 -.113E+02 -.405E+02   -.863E-01 -.205E+00 0.531E+00   0.180E-03 -.326E-04 0.559E-04
   0.720E+00 -.446E+01 0.576E+02   -.760E+00 0.437E+01 -.567E+02   0.350E-01 0.992E-01 -.726E+00   -.269E-04 0.740E-04 0.227E-03
   -.277E+00 -.165E+00 0.462E+02   0.297E+00 0.163E+00 -.464E+02   -.227E-01 0.592E-02 0.153E+00   0.513E-06 0.158E-05 -.107E-03
   0.553E+01 0.189E+01 -.705E+02   -.539E+01 -.189E+01 0.701E+02   -.144E+00 -.497E-02 0.379E+00   -.181E-04 0.210E-04 -.519E-04
   0.471E+01 -.139E+02 -.305E+02   -.505E+01 0.137E+02 0.303E+02   0.240E+00 0.244E+00 -.127E-01   0.217E-03 0.661E-04 -.671E-04
   0.489E+00 0.164E+01 -.435E+02   -.517E+00 -.162E+01 0.442E+02   0.170E-01 -.168E-01 -.745E+00   0.615E-05 -.144E-04 -.214E-04
   -.562E+01 0.183E+01 0.386E+02   0.559E+01 -.184E+01 -.393E+02   0.323E-01 0.133E-01 0.609E+00   0.310E-04 -.328E-04 -.119E-03
   -.111E+02 0.153E+02 0.620E+02   0.109E+02 -.153E+02 -.627E+02   0.125E+00 -.686E-01 0.577E+00   0.293E-04 0.252E-03 -.179E-03
   -.130E+01 -.166E+01 0.602E+02   0.128E+01 0.161E+01 -.597E+02   0.196E-01 0.448E-01 -.453E+00   -.565E-05 0.423E-06 -.619E-05
   0.102E+02 0.411E+02 0.749E+00   -.112E+02 -.403E+02 -.486E+00   0.103E+01 -.804E+00 -.129E+01   -.976E-05 0.431E-05 0.259E-03
   0.162E+02 0.304E+02 0.837E+01   -.173E+02 -.294E+02 -.871E+01   0.167E+01 -.101E+01 0.207E+01   0.119E-03 -.279E-03 -.440E-03
   0.103E+02 0.393E+02 0.326E+01   -.111E+02 -.387E+02 -.223E+01   0.504E+00 -.463E+00 -.208E+01   0.783E-04 0.865E-04 0.202E-03
   -.763E+01 -.456E+02 0.192E+01   0.881E+01 0.446E+02 -.157E+01   -.146E+01 0.119E+01 -.148E+01   0.828E-04 0.317E-04 0.276E-03
   -.106E+02 -.424E+02 -.155E+02   0.126E+02 0.417E+02 0.141E+02   -.224E+01 0.940E+00 0.510E+01   0.144E-03 -.144E-03 -.422E-03
   -.946E+01 -.417E+02 0.233E+01   0.105E+02 0.410E+02 -.182E+01   -.102E+01 0.771E+00 -.152E+01   -.149E-04 0.547E-05 0.212E-03
   -.412E+02 -.131E+02 0.138E+01   0.410E+02 0.118E+02 -.112E+01   0.222E+00 0.136E+01 -.128E+01   0.672E-05 -.140E-04 0.251E-03
   -.452E+02 -.171E+01 0.662E+01   0.449E+02 0.289E+00 -.713E+01   0.543E+00 0.238E+01 0.198E+01   0.146E-04 0.397E-04 -.451E-03
   -.401E+02 -.109E+02 0.379E+01   0.399E+02 0.988E+01 -.277E+01   0.279E+00 0.727E+00 -.204E+01   -.115E-03 0.164E-04 0.215E-03
   0.445E+02 0.144E+02 0.436E+01   -.442E+02 -.131E+02 -.414E+01   -.284E+00 -.152E+01 -.126E+01   -.794E-04 0.381E-04 0.257E-03
   0.417E+02 0.163E+02 -.124E+02   -.419E+02 -.143E+02 0.114E+02   0.547E+00 -.217E+01 0.437E+01   -.112E-03 0.747E-04 -.463E-03
   0.411E+02 0.124E+02 0.172E+01   -.410E+02 -.111E+02 -.124E+01   -.138E+00 -.127E+01 -.150E+01   -.204E-06 -.107E-04 0.214E-03
   0.322E+02 -.278E+02 -.207E+00   -.310E+02 0.283E+02 0.490E+00   -.125E+01 -.536E+00 -.133E+01   0.128E-04 0.138E-04 0.271E-03
   0.303E+02 -.204E+02 0.136E+02   -.287E+02 0.209E+02 -.135E+02   -.334E+01 -.220E+01 0.198E+00   -.791E-05 0.324E-03 -.371E-03
   0.307E+02 -.295E+02 0.251E+01   -.296E+02 0.300E+02 -.166E+01   -.923E+00 -.358E+00 -.182E+01   0.459E-04 -.863E-04 0.108E-03
   -.312E+02 0.324E+02 0.211E+01   0.300E+02 -.328E+02 -.213E+01   0.123E+01 0.376E+00 -.702E+00   0.196E-04 -.436E-04 0.924E-04
   -.231E+02 0.283E+02 0.211E+01   0.228E+02 -.294E+02 -.165E+01   -.149E+01 -.521E+00 0.902E+00   -.180E-04 0.120E-03 -.233E-03
   -.313E+02 0.296E+02 0.224E+01   0.301E+02 -.301E+02 -.165E+01   0.117E+01 0.481E+00 -.163E+01   0.110E-04 0.137E-04 0.220E-03
   0.926E-01 0.432E+00 -.797E+02   -.104E+00 -.595E+00 0.866E+02   -.744E-02 0.142E+00 -.746E+01   -.542E-05 -.971E-05 0.752E-04
   -.323E+01 -.499E+01 -.740E+02   0.388E+01 0.605E+01 0.798E+02   -.304E+00 -.482E+00 -.715E+01   0.119E-05 0.856E-05 0.264E-04
   -.147E+00 -.330E-01 -.752E+02   0.158E+00 0.350E-01 0.827E+02   -.123E-01 -.356E-02 -.772E+01   -.284E-07 -.151E-05 -.105E-04
   -.413E-01 0.364E+00 -.749E+02   0.359E-01 -.403E+00 0.825E+02   0.399E-02 0.391E-01 -.773E+01   -.199E-06 -.143E-05 -.127E-04
   -.231E+02 -.357E+02 0.480E+02   0.255E+02 0.403E+02 -.531E+02   -.277E+01 -.477E+01 0.517E+01   -.350E-05 0.172E-04 -.477E-04
   -.160E+00 0.194E+00 -.734E+02   0.175E+00 -.221E+00 0.804E+02   -.153E-01 0.282E-01 -.754E+01   0.635E-06 -.260E-06 0.167E-04
   0.154E+02 0.376E+02 -.171E+02   -.192E+02 -.482E+02 0.206E+02   0.296E+01 0.838E+01 -.243E+01   0.142E-04 0.750E-04 -.550E-04
 -----------------------------------------------------------------------------------------------
   0.604E+01 0.302E+01 -.111E+03   -.320E-13 -.355E-12 0.426E-13   -.604E+01 -.301E+01 0.111E+03   0.116E-02 0.177E-02 0.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84142      0.70393      0.42049         0.214810     -0.091112      0.435612
      2.63492      0.62744      7.40900        -0.484939      0.114705     -0.676853
      2.81973      0.69260     14.23975         0.338477     -0.168239      0.430679
      1.87047      7.55103      6.39057         0.367453     -0.179471      0.591590
      1.95744      7.56772     13.28447        -0.579654      0.264731     -1.255189
      1.88284      7.55672     20.20200         0.229282     -0.119829      0.482236
      7.57752      2.12329      0.43174        -0.032480      0.231401      0.438760
      7.71057      2.04420      7.41947         0.089035     -0.545547     -0.670585
      7.54373      2.10262     14.25329        -0.055236      0.350439      0.454661
     -2.62480      6.11420      6.34863        -0.035586      0.372031      0.577624
     -2.82660      6.18415     13.25901         0.057282     -0.643056     -1.201447
     -2.69862      6.13828     20.19111        -0.018529      0.266217      0.492977
      3.95587      5.47928      0.41504        -0.187213     -0.141605      0.446194
      3.99107      5.51223      7.32093         0.365220      0.185024     -0.496121
      3.95035      5.44642     14.25413        -0.243911     -0.139021      0.234635
      0.85270      2.98071      6.42117        -0.183597     -0.127412      0.262331
      0.81199      2.79592     13.28142         0.504627      0.293224     -0.813393
      0.83642      2.89099     20.20401        -0.223583     -0.141298      0.501629
      1.95503      7.63846      3.89156        -0.174314      0.073190      0.393671
      1.80582      7.54576     10.79718         0.928201     -0.665186     -2.041451
      1.93942      7.60038     17.70071        -0.239579      0.087054      0.469977
      2.93775      0.74962      2.92206        -0.248513      0.121857      0.513640
      2.90036      0.75789      9.89835         0.414665     -0.251950     -0.852883
      2.89745      0.71466     16.74159        -0.158970      0.084324      0.407019
     -2.72567      6.16966      3.85381         0.012918     -0.194751      0.385274
     -2.66850      6.10598     10.78213         0.096002      1.012007     -1.840251
     -2.74583      6.15388     17.68933         0.043454     -0.247435      0.468354
      7.46659      2.17393      2.93087         0.013499     -0.274517      0.509113
      7.43568      2.16202      9.90709        -0.125877      0.285007     -0.667075
      7.45855      2.16103     16.75467        -0.008501     -0.200946      0.414580
      0.84907      2.74615      3.91941         0.138432      0.111874      0.334871
      0.80555      2.79697     10.80894        -0.021111     -0.253717     -0.201114
      0.82653      2.80736     17.70184         0.202424      0.165491      0.494381
      3.97535      5.41797      2.91482         0.241872      0.168815      0.535856
      3.94647      5.54719      9.82254         0.337375     -0.264213      0.654499
      3.95510      5.39999     16.75291         0.176947      0.107802      0.422218
     -0.82625      4.03912      1.68804         0.000163     -0.001981      0.083000
     -0.84145      4.05334      8.64645        -0.364284     -0.426891     -0.097963
     -0.84508      4.01948     15.49751         0.055041      0.105070      0.077590
      5.64983      4.26690      5.10947         0.019781      0.047082      0.068143
      5.61279      4.24578     11.99517        -0.187609     -0.260151     -0.268236
      5.63177      4.25172     18.94651        -0.006011     -0.012095      0.079205
      1.72655      5.54949      1.68061        -0.002708      0.001468      0.080754
      1.71366      5.56655      8.56241         0.726138      0.000764     -0.025546
      1.71419      5.52750     15.50160        -0.141584      0.013950      0.072829
      3.08111      2.76490      5.16031        -0.011070     -0.015623      0.044598
      3.05143      2.74974     12.02974         0.992642     -0.119021     -0.117423
      3.07048      2.75756     18.94245         0.011724      0.000570      0.083282
     -0.84778      7.01480      1.65902        -0.000266     -0.002104      0.081717
     -0.88858      7.01000      8.59574        -0.161090      0.187781     -0.086319
     -0.87947      6.98919     15.47597         0.070186     -0.167597      0.071737
      5.67177      1.31872      5.17330         0.042290     -0.091270      0.076774
      5.62630      1.26944     12.06229        -0.099383      0.104876     -0.281496
      5.64500      1.29043     18.95808        -0.005925      0.008841      0.081436
      5.04248      1.05213      1.61389        -0.013884     -0.012144      0.091399
      4.91098      1.07283      8.44264         0.126982     -0.070414     -0.105256
      5.01787      1.02346     15.44232         0.059746      0.068037      0.045753
     -0.24177      7.28478      5.09619         0.061115      0.061057      0.073685
     -0.27488      7.23487     12.12000         0.384908     -0.022725     -0.221238
     -0.24345      7.25134     18.91566        -0.000677      0.003066      0.090489
      6.16502      3.85341      1.61704         0.016193     -0.005372      0.089643
      6.18081      3.77302      8.47947        -0.060362      0.090824     -0.097362
      6.14931      3.84270     15.43953        -0.097921      0.011703      0.042425
     -1.33955      4.42690      5.05735        -0.093457      0.020029      0.067602
     -1.37750      4.43621     12.10241        -0.293037      0.305609     -0.216177
     -1.36262      4.44368     18.92261        -0.003947     -0.000717      0.091776
      3.16275      3.42225      1.64606        -0.004160      0.019470      0.093765
      3.20945      3.48493      8.61933        -0.039660      0.552408     -0.241936
      3.14544      3.39857     15.47518         0.041720     -0.020644      0.046914
      1.63868      4.88697      5.03010         0.032258      0.010743      0.043328
      1.60702      4.84584     12.03483         0.030253      0.884018     -0.178523
      1.62519      4.87775     18.90483         0.000684     -0.001002      0.087712
      0.01452      0.01524      1.90612         0.000557     -0.001708      0.235287
      4.61983      7.99432      9.31079         1.149308      3.233280     -1.608638
      4.76784      8.27116     15.72560         0.000400     -0.003533      0.385226
      0.01856      0.00848      5.33801         0.006070     -0.002233      0.669494
      9.51344     -0.02229     12.10461        -0.075083     -0.102967      1.228302
      0.00669      0.01003     19.16923         0.000574     -0.000865      0.219148
      1.20366      2.08665      1.65762         0.002640      0.005096     -0.055991
      1.22204      2.20151      8.56605        -0.185936     -0.286441      0.298537
      1.19380      2.07068     15.52800         0.009577      0.032147     -0.063599
      3.59122      6.23085      5.07444        -0.016918     -0.011556     -0.057275
      3.53506      6.13360     12.07259        -0.142557     -0.286466      0.021974
      3.58288      6.21037     18.95098         0.000638     -0.001419     -0.064709
      7.17434      0.01719      1.65167        -0.006750      0.000832     -0.059313
      7.02428      0.01228      8.57653         0.584106     -0.111352      0.191905
      7.15004      0.00466     15.52180        -0.012587     -0.012712     -0.071489
      2.39140      0.02015      5.07719         0.016218     -0.005708     -0.100464
      2.50121     -0.02458     12.04416         0.719651     -0.168088      0.248779
      2.39953      0.00864     18.95005        -0.000947      0.002258     -0.062235
     -3.56964      6.21677      1.63914         0.002581     -0.006330     -0.063721
     -3.34697      6.11816      8.52008        -0.391924      0.445391      0.149470
      5.97276      6.20052     15.51305         0.000528     -0.013928     -0.067824
     -1.18170      2.06519      5.09510         0.014116      0.028659     -0.090838
      8.25313      2.17112     12.05716        -0.534720      0.611816      0.223598
     -1.19050      2.08214     18.95570         0.001438     -0.001181     -0.062002
      0.03097      5.52012      6.80312         0.041178     -0.033788      0.090687
      0.00492      5.49591     13.81562        -0.033413      0.000954      0.162413
      0.01837      5.52275     20.67748        -0.000485     -0.001851     -0.043511
      4.77226      2.84559      6.78771        -0.096521      0.041507      0.099322
      4.75996      2.76790     13.76241        -0.005543      0.009064      0.170864
      4.77484      2.78058     20.65406        -0.002570      0.004104     -0.053002
      4.80212      2.76338      3.37336        -0.001603     -0.007415     -0.038214
      4.79827      2.70018     10.29886        -0.101606      0.047892     -0.140184
      4.78822      2.75560     17.24248        -0.010907      0.004743     -0.037453
      0.00237      5.56215      3.34974        -0.005440      0.007123     -0.043384
     -0.00435      5.56208     10.31763         0.009663     -0.080396     -0.142780
     -0.00914      5.52428     17.22644         0.004842     -0.005675     -0.048214
      3.68847      0.27318      1.66780         0.035588     -0.032919     -1.025045
      3.57605      0.26524      8.55313         0.501693     -0.032886      1.731031
      3.66923      0.24507     15.49886        -0.361170      0.189921     -1.045708
      1.12162      8.05292      5.15043        -0.287344      0.176934     -1.122419
      1.08382      8.01454     12.01562        -0.206122      0.182106      3.676366
      1.10910      8.03222     18.96324         0.002336      0.015006     -1.010044
      7.51563      3.06920      1.68119         0.024075      0.049732     -1.023370
      7.54080      3.00836      8.58589         0.269506      0.961029      1.473892
      7.49403      3.06049     15.51014         0.125312     -0.299996     -1.026330
     -2.68441      5.22491      5.09891         0.078561     -0.224603     -1.047872
     -2.74056      5.21528     11.98613         0.260623     -0.120664      3.413484
     -2.71544      5.22500     18.95689        -0.006399     -0.018014     -1.025658
      3.16985      4.98480      1.68016        -0.059732     -0.037229     -1.048901
      3.21146      5.07855      8.56116        -1.729783     -1.648207      0.244599
      3.15120      4.95773     15.52274         0.167481      0.088884     -0.964344
      1.63546      3.32860      5.13466        -0.001378     -0.040167     -0.724413
      1.63915      3.31333     12.02107        -1.783615     -1.597661      1.360175
      1.62517      3.31599     18.95722         0.008412     -0.016043     -1.047817
     -4.75615      8.26230      6.33009        -0.019268     -0.021382     -0.558000
      0.03414      0.09651     13.11189         0.349375      0.578612     -1.327626
      0.00827      0.01022     20.15234        -0.000947     -0.001581     -0.195955
      0.01405      0.00990      2.88882        -0.001401     -0.000734     -0.201823
      0.35594      0.64984     11.48056        -0.316417     -0.234918      0.104095
      4.76998      8.26758     16.71611        -0.000332      0.001627     -0.501628
      4.32311      7.14360      9.54916        -0.822797     -2.159603      1.009041
 -----------------------------------------------------------------------------------
    total drift:                               -0.000274      0.005431     -0.001467


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -939.72513468 eV

  energy  without entropy=     -939.72513468  energy(sigma->0) =     -939.72513468
 
 d Force = 0.1319407E+00[-0.119E+01, 0.145E+01]  d Energy = 0.1759633E+00-0.440E-01
 d Force =-0.6569165E+01[-0.160E+02, 0.288E+01]  d Ewald  =-0.6573625E+01 0.446E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.51964     -2.42841     -0.86376
     -2.42841    -45.59429     -1.40393
     -0.86375     -1.40393    -51.75618
  FORCES: max atom, RMS     3.789818    0.934418
  FORCE total and by dimension   10.776229    3.676366
  Stress total and by dimension   83.862301   51.756176
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.560E+01   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3168
 eigenvalue spectrum of G is  0.3168


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.05 KBytes
  max/ min on nodes  :       5763.81       4790.64

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   22.92: real time   23.04


----------------------------------------- Iteration    3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.62: real time    1.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.73: real time    1.74

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.5219150E+00  (-0.6593499E+01)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8924022 magnetization 

 Broyden mixing:
  rms(total) = 0.54483E+00    rms(broyden)= 0.54452E+00
  rms(prec ) = 0.55058E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17324.57602374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72401565
  PAW double counting   =    101977.99605852  -101974.44383146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.41089873
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.24704916 eV

  energy without entropy =     -940.24704916  energy(sigma->0) =     -940.24704916


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2046734E+00  (-0.2940728E+00)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8886814 magnetization 

 Broyden mixing:
  rms(total) = 0.18643E+00    rms(broyden)= 0.18622E+00
  rms(prec ) = 0.19654E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1228
  1.1228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.65048824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.54011860
  PAW double counting   =    102088.70168919  -102085.22692734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.27974534
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.45172253 eV

  energy without entropy =     -940.45172253  energy(sigma->0) =     -940.45172253


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4197
 total energy-change (2. order) : 0.6217673E-01  (-0.1209067E-01)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8758946 magnetization 

 Broyden mixing:
  rms(total) = 0.11055E+00    rms(broyden)= 0.11051E+00
  rms(prec ) = 0.11681E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5334
  1.0289  2.0380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17322.15287040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.59770408
  PAW double counting   =    101948.32474999  -101944.84423846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.77852161
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.38954580 eV

  energy without entropy =     -940.38954580  energy(sigma->0) =     -940.38954580


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4187
 total energy-change (2. order) : 0.2309676E-01  (-0.7731174E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8670784 magnetization 

 Broyden mixing:
  rms(total) = 0.29663E-01    rms(broyden)= 0.29624E-01
  rms(prec ) = 0.33134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5231
  2.2552  1.0768  1.2373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.96632325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.60490644
  PAW double counting   =    101723.43704466  -101719.89372985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.01197763
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36644904 eV

  energy without entropy =     -940.36644904  energy(sigma->0) =     -940.36644904


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  6593
 total energy-change (2. order) : 0.2484224E-02  (-0.1438687E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8691384 magnetization 

 Broyden mixing:
  rms(total) = 0.14804E-01    rms(broyden)= 0.14788E-01
  rms(prec ) = 0.16466E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4520
  2.5649  1.2944  0.9742  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.41651388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.56745063
  PAW double counting   =    101664.32616948  -101660.73957987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.56512178
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36396482 eV

  energy without entropy =     -940.36396482  energy(sigma->0) =     -940.36396482


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  6965
 total energy-change (2. order) : 0.5513682E-03  (-0.2243292E-03)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8685061 magnetization 

 Broyden mixing:
  rms(total) = 0.65910E-02    rms(broyden)= 0.65859E-02
  rms(prec ) = 0.76296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5356
  2.5236  2.1208  0.9744  0.9744  1.0849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.44898791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57025973
  PAW double counting   =    101637.61616279  -101634.01164431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.55283434
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36341345 eV

  energy without entropy =     -940.36341345  energy(sigma->0) =     -940.36341345


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6952
 total energy-change (2. order) : 0.1297860E-03  (-0.9881030E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8679303 magnetization 

 Broyden mixing:
  rms(total) = 0.27444E-02    rms(broyden)= 0.27418E-02
  rms(prec ) = 0.32526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6433
  2.9698  2.1459  1.6351  1.1130  0.9981  0.9981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.48455208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57249302
  PAW double counting   =    101634.36966345  -101630.75036716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.53415149
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36328366 eV

  energy without entropy =     -940.36328366  energy(sigma->0) =     -940.36328366


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.27: real time    1.28
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  7295
 total energy-change (2. order) :-0.9693031E-07  (-0.4819556E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8676321 magnetization 

 Broyden mixing:
  rms(total) = 0.14340E-02    rms(broyden)= 0.14318E-02
  rms(prec ) = 0.15585E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6875
  3.5478  2.0979  2.0979  0.9130  1.0430  1.0563  1.0563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.44767199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57105451
  PAW double counting   =    101633.98729587  -101630.35715265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.58044010
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36328376 eV

  energy without entropy =     -940.36328376  energy(sigma->0) =     -940.36328376


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 44
  RMM-DIIS:  cpu time    1.26: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  7272
 total energy-change (2. order) :-0.1030866E-04  (-0.1748987E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8672336 magnetization 

 Broyden mixing:
  rms(total) = 0.83866E-03    rms(broyden)= 0.83759E-03
  rms(prec ) = 0.87911E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6616
  3.5983  2.6213  1.8630  1.2723  0.9440  0.9440  1.0428  1.0071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.45969659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57224565
  PAW double counting   =    101635.20696580  -101631.57343836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.57300116
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36329407 eV

  energy without entropy =     -940.36329407  energy(sigma->0) =     -940.36329407


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6542
 total energy-change (2. order) :-0.5212714E-05  (-0.6245677E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8673116 magnetization 

 Broyden mixing:
  rms(total) = 0.33508E-03    rms(broyden)= 0.33461E-03
  rms(prec ) = 0.34958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6240
  3.3546  2.8523  2.0207  1.2041  1.2041  1.1628  1.0008  0.9082  0.9082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.44609945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57120709
  PAW double counting   =    101636.48176038  -101632.84651638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.58728151
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36329928 eV

  energy without entropy =     -940.36329928  energy(sigma->0) =     -940.36329928


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5450
 total energy-change (2. order) :-0.2197703E-05  (-0.2307539E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8672555 magnetization 

 Broyden mixing:
  rms(total) = 0.26591E-03    rms(broyden)= 0.26574E-03
  rms(prec ) = 0.27786E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7131
  3.9713  2.9054  2.4525  1.8882  1.1027  1.1027  1.0102  1.0102  0.8437  0.8437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.45130045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57155763
  PAW double counting   =    101636.51040880  -101632.87409276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.58350529
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36330148 eV

  energy without entropy =     -940.36330148  energy(sigma->0) =     -940.36330148


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    3(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4210
 total energy-change (2. order) :-0.8237839E-06  (-0.9113520E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8672555 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.60476988
  -Hartree energ DENC   =    -17321.45470818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.57171414
  PAW double counting   =    101636.39438799  -101632.75629199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.58203486
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.36330230 eV

  energy without entropy =     -940.36330230  energy(sigma->0) =     -940.36330230


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2569       2 -71.4924       3 -71.7255       4 -71.1873       5 -71.8987
       6 -71.2686       7 -71.2390       8 -71.4348       9 -71.7613      10 -71.2623
      11 -71.8533      12 -71.2715      13 -71.2582      14 -71.3962      15 -71.6988
      16 -71.2901      17 -71.9407      18 -71.2578      19 -71.2443      20 -71.6180
      21 -71.4139      22 -71.1706      23 -71.6195      24 -71.5294      25 -71.2879
      26 -71.6555      27 -71.4142      28 -71.1585      29 -71.6298      30 -71.5504
      31 -71.2500      32 -72.0182      33 -71.4168      34 -71.1646      35 -71.6710
      36 -71.5312      37 -71.4410      38 -71.8003      39 -71.8877      40 -71.5036
      41 -72.0617      42 -71.5695      43 -71.4471      44 -71.7055      45 -71.8681
      46 -71.5098      47 -72.0481      48 -71.5695      49 -71.4526      50 -71.7929
      51 -71.8725      52 -71.4690      53 -72.1412      54 -71.5717      55 -71.4251
      56 -71.7515      57 -71.8412      58 -71.4474      59 -72.2178      60 -71.5514
      61 -71.4118      62 -71.7387      63 -71.8514      64 -71.4665      65 -72.1679
      66 -71.5532      67 -71.4236      68 -71.7106      69 -71.8295      70 -71.4632
      71 -72.1863      72 -71.5465      73 -70.8823      74 -69.9774      75 -71.3259
      76 -70.9183      77 -75.1091      78 -71.0074      79 -44.3128      80 -44.9044
      81 -44.7019      82 -44.2949      83 -45.1735      84 -44.4165      85 -44.3021
      86 -44.3890      87 -44.7005      88 -44.3455      89 -45.2155      90 -44.4262
      91 -44.2904      92 -44.5853      93 -44.7046      94 -44.3544      95 -45.2553
      96 -44.4247      97 -44.8000      98 -45.1396      99 -44.6743     100 -44.6058
     101 -45.0683     102 -44.5770     103 -44.6509     104 -45.0492     105 -44.8832
     106 -44.5247     107 -45.1052     108 -44.7941     109 -86.2619     110 -86.6113
     111 -86.6850     112 -86.2713     113 -86.8979     114 -86.3877     115 -86.2523
     116 -86.5896     117 -86.6999     118 -86.3082     119 -86.8716     120 -86.3877
     121 -86.2599     122 -86.5655     123 -86.6676     124 -86.3147     125 -86.9627
     126 -86.3850     127 -35.6319     128 -38.7865     129 -35.7284     130 -35.6147
     131 -38.5748     132 -36.0135     133 -34.3684
 
 
 
 E-fermi :   2.7458     XC(G=0): -10.0063     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3988      2.00000
      2     -36.3618      2.00000
      3     -36.3009      2.00000
      4     -36.2607      2.00000
      5     -36.2170      2.00000
      6     -36.1888      2.00000
      7     -36.1595      2.00000
      8     -36.0142      2.00000
      9     -35.9936      2.00000
     10     -35.9140      2.00000
     11     -35.9066      2.00000
     12     -35.8309      2.00000
     13     -35.8285      2.00000
     14     -35.8269      2.00000
     15     -35.7849      2.00000
     16     -35.7619      2.00000
     17     -35.7338      2.00000
     18     -35.7093      2.00000
     19     -35.6964      2.00000
     20     -35.6466      2.00000
     21     -35.5514      2.00000
     22     -35.5489      2.00000
     23     -35.5417      2.00000
     24     -35.5168      2.00000
     25     -35.4770      2.00000
     26     -35.4693      2.00000
     27     -35.4357      2.00000
     28     -35.4261      2.00000
     29     -35.4213      2.00000
     30     -35.4155      2.00000
     31     -19.8028      2.00000
     32     -18.6683      2.00000
     33     -18.6393      2.00000
     34     -18.5853      2.00000
     35     -18.4008      2.00000
     36     -18.3494      2.00000
     37     -18.3321      2.00000
     38     -18.2707      2.00000
     39     -18.2487      2.00000
     40     -18.1903      2.00000
     41     -18.1172      2.00000
     42     -18.0588      2.00000
     43     -18.0535      2.00000
     44     -18.0461      2.00000
     45     -17.9983      2.00000
     46     -17.9695      2.00000
     47     -17.9491      2.00000
     48     -17.8718      2.00000
     49     -17.8648      2.00000
     50     -17.7359      2.00000
     51     -17.7008      2.00000
     52     -17.6298      2.00000
     53     -17.5636      2.00000
     54     -17.5411      2.00000
     55     -17.4748      2.00000
     56     -17.4707      2.00000
     57     -17.4488      2.00000
     58     -17.4284      2.00000
     59     -17.4142      2.00000
     60     -17.3898      2.00000
     61     -17.3728      2.00000
     62     -17.3656      2.00000
     63     -17.3479      2.00000
     64     -17.3303      2.00000
     65     -17.2916      2.00000
     66     -17.2596      2.00000
     67     -17.2507      2.00000
     68     -17.2254      2.00000
     69     -17.2040      2.00000
     70     -17.1753      2.00000
     71     -17.1632      2.00000
     72     -17.1540      2.00000
     73     -17.1501      2.00000
     74     -17.1228      2.00000
     75     -17.1157      2.00000
     76     -17.1150      2.00000
     77     -17.1093      2.00000
     78     -17.1046      2.00000
     79     -17.0534      2.00000
     80     -17.0402      2.00000
     81     -17.0346      2.00000
     82     -17.0253      2.00000
     83     -17.0161      2.00000
     84     -17.0157      2.00000
     85     -16.9976      2.00000
     86     -16.9904      2.00000
     87     -16.9744      2.00000
     88     -16.9643      2.00000
     89     -16.9614      2.00000
     90     -16.9557      2.00000
     91     -16.9449      2.00000
     92     -16.9401      2.00000
     93     -16.9171      2.00000
     94     -16.8981      2.00000
     95     -16.8911      2.00000
     96     -16.8697      2.00000
     97     -16.8581      2.00000
     98     -16.8498      2.00000
     99     -16.8479      2.00000
    100     -16.8403      2.00000
    101     -16.8226      2.00000
    102     -16.8171      2.00000
    103     -16.8080      2.00000
    104     -16.7984      2.00000
    105     -16.7799      2.00000
    106     -16.7673      2.00000
    107     -16.7607      2.00000
    108     -16.7592      2.00000
    109     -16.7554      2.00000
    110     -16.7428      2.00000
    111     -16.7188      2.00000
    112     -16.7109      2.00000
    113     -16.6960      2.00000
    114     -16.6897      2.00000
    115     -16.6874      2.00000
    116     -16.6838      2.00000
    117     -16.6685      2.00000
    118     -16.6554      2.00000
    119     -16.6470      2.00000
    120     -16.6207      2.00000
    121     -16.6037      2.00000
    122     -16.5860      2.00000
    123     -16.5845      2.00000
    124     -16.5791      2.00000
    125     -16.5606      2.00000
    126     -16.5573      2.00000
    127     -16.5451      2.00000
    128     -16.5333      2.00000
    129     -16.5300      2.00000
    130     -16.5268      2.00000
    131     -16.5042      2.00000
    132     -16.4639      2.00000
    133     -16.4624      2.00000
    134     -16.4384      2.00000
    135     -16.4083      2.00000
    136     -16.3954      2.00000
    137     -16.3804      2.00000
    138     -16.3308      2.00000
    139     -16.3289      2.00000
    140     -15.7877      2.00000
    141     -15.7409      2.00000
    142     -15.7127      2.00000
    143     -15.6873      2.00000
    144     -15.6179      2.00000
    145     -15.5712      2.00000
    146     -15.5573      2.00000
    147     -15.4711      2.00000
    148     -15.4579      2.00000
    149     -15.4548      2.00000
    150     -15.4137      2.00000
    151     -15.4091      2.00000
    152     -15.3656      2.00000
    153     -15.3548      2.00000
    154     -15.3452      2.00000
    155     -15.3399      2.00000
    156     -15.2862      2.00000
    157     -15.2769      2.00000
    158     -15.2601      2.00000
    159     -15.2387      2.00000
    160     -15.2312      2.00000
    161     -15.2098      2.00000
    162     -15.2081      2.00000
    163     -15.1968      2.00000
    164     -15.1803      2.00000
    165     -15.1741      2.00000
    166     -15.1678      2.00000
    167     -15.1346      2.00000
    168     -15.1116      2.00000
    169     -15.0987      2.00000
    170     -15.0832      2.00000
    171     -15.0810      2.00000
    172     -15.0518      2.00000
    173     -15.0474      2.00000
    174     -15.0418      2.00000
    175     -15.0308      2.00000
    176     -14.9964      2.00000
    177     -14.9893      2.00000
    178     -14.9640      2.00000
    179     -14.9520      2.00000
    180     -14.9475      2.00000
    181     -14.9239      2.00000
    182     -14.9088      2.00000
    183     -14.8906      2.00000
    184     -14.8831      2.00000
    185     -14.8746      2.00000
    186     -14.8604      2.00000
    187     -14.8522      2.00000
    188     -14.8489      2.00000
    189     -14.8172      2.00000
    190     -14.8052      2.00000
    191     -14.7916      2.00000
    192     -14.7340      2.00000
    193     -14.7268      2.00000
    194     -14.7095      2.00000
    195     -14.5836      2.00000
    196     -14.4975      2.00000
    197     -14.4313      2.00000
    198     -13.5093      2.00000
    199      -8.0911      2.00000
    200      -5.5341      2.00000
    201      -5.2902      2.00000
    202      -5.2476      2.00000
    203      -5.2126      2.00000
    204      -5.1182      2.00000
    205      -5.0390      2.00000
    206      -5.0237      2.00000
    207      -4.9526      2.00000
    208      -4.9399      2.00000
    209      -4.9272      2.00000
    210      -4.8081      2.00000
    211      -4.7462      2.00000
    212      -4.7440      2.00000
    213      -4.6583      2.00000
    214      -4.6436      2.00000
    215      -4.6279      2.00000
    216      -4.5791      2.00000
    217      -4.5668      2.00000
    218      -3.6761      2.00000
    219      -3.3982      2.00000
    220      -3.3497      2.00000
    221      -3.3226      2.00000
    222      -3.1753      2.00000
    223      -3.1557      2.00000
    224      -3.1435      2.00000
    225      -3.0912      2.00000
    226      -3.0672      2.00000
    227      -3.0389      2.00000
    228      -3.0257      2.00000
    229      -2.9926      2.00000
    230      -2.9497      2.00000
    231      -2.9362      2.00000
    232      -2.9207      2.00000
    233      -2.8830      2.00000
    234      -2.8729      2.00000
    235      -2.8526      2.00000
    236      -2.8351      2.00000
    237      -2.8259      2.00000
    238      -2.7887      2.00000
    239      -2.7737      2.00000
    240      -2.7691      2.00000
    241      -2.7618      2.00000
    242      -2.7493      2.00000
    243      -2.7313      2.00000
    244      -2.7191      2.00000
    245      -2.7000      2.00000
    246      -2.6921      2.00000
    247      -2.6810      2.00000
    248      -2.6573      2.00000
    249      -2.6371      2.00000
    250      -2.6087      2.00000
    251      -2.6029      2.00000
    252      -2.5886      2.00000
    253      -2.5722      2.00000
    254      -2.5480      2.00000
    255      -2.5365      2.00000
    256      -2.5069      2.00000
    257      -2.4887      2.00000
    258      -2.4554      2.00000
    259      -2.4473      2.00000
    260      -2.4363      2.00000
    261      -2.3631      2.00000
    262      -2.3613      2.00000
    263      -2.3519      2.00000
    264      -2.3394      2.00000
    265      -2.3261      2.00000
    266      -2.3027      2.00000
    267      -2.2840      2.00000
    268      -2.2778      2.00000
    269      -2.2612      2.00000
    270      -2.2485      2.00000
    271      -2.1843      2.00000
    272      -2.1781      2.00000
    273      -2.1587      2.00000
    274      -2.1501      2.00000
    275      -2.1013      2.00000
    276      -1.9879      2.00000
    277      -1.6525      2.00000
    278      -1.5855      2.00000
    279      -1.4125      2.00000
    280      -1.2897      2.00000
    281      -1.1316      2.00000
    282      -1.0910      2.00000
    283      -1.0794      2.00000
    284      -0.9784      2.00000
    285      -0.9285      2.00000
    286      -0.9186      2.00000
    287      -0.9103      2.00000
    288      -0.8845      2.00000
    289      -0.8363      2.00000
    290      -0.8045      2.00000
    291      -0.7983      2.00000
    292      -0.7720      2.00000
    293      -0.7402      2.00000
    294      -0.7311      2.00000
    295      -0.7200      2.00000
    296      -0.6924      2.00000
    297      -0.6832      2.00000
    298      -0.6657      2.00000
    299      -0.6257      2.00000
    300      -0.6121      2.00000
    301      -0.5821      2.00000
    302      -0.5715      2.00000
    303      -0.5481      2.00000
    304      -0.5415      2.00000
    305      -0.5334      2.00000
    306      -0.5074      2.00000
    307      -0.4931      2.00000
    308      -0.4754      2.00000
    309      -0.4503      2.00000
    310      -0.4356      2.00000
    311      -0.4114      2.00000
    312      -0.3930      2.00000
    313      -0.3763      2.00000
    314      -0.3636      2.00000
    315      -0.3441      2.00000
    316      -0.3092      2.00000
    317      -0.3054      2.00000
    318      -0.2951      2.00000
    319      -0.2771      2.00000
    320      -0.2615      2.00000
    321      -0.2548      2.00000
    322      -0.2323      2.00000
    323      -0.2202      2.00000
    324      -0.1913      2.00000
    325      -0.1758      2.00000
    326      -0.1574      2.00000
    327      -0.1555      2.00000
    328      -0.1312      2.00000
    329      -0.1282      2.00000
    330      -0.1105      2.00000
    331      -0.0972      2.00000
    332      -0.0861      2.00000
    333      -0.0628      2.00000
    334      -0.0466      2.00000
    335      -0.0232      2.00000
    336      -0.0110      2.00000
    337       0.0345      2.00000
    338       0.0574      2.00000
    339       0.0735      2.00000
    340       0.0839      2.00000
    341       0.1000      2.00000
    342       0.1389      2.00000
    343       0.1561      2.00000
    344       0.1734      2.00000
    345       0.1907      2.00000
    346       0.1979      2.00000
    347       0.2143      2.00000
    348       0.2261      2.00000
    349       0.2632      2.00000
    350       0.2795      2.00000
    351       0.2858      2.00000
    352       0.2982      2.00000
    353       0.3122      2.00000
    354       0.3469      2.00000
    355       0.3801      2.00000
    356       0.3954      2.00000
    357       0.4103      2.00000
    358       0.4156      2.00000
    359       0.4473      2.00000
    360       0.4518      2.00000
    361       0.4616      2.00000
    362       0.4987      2.00000
    363       0.5477      2.00000
    364       0.5807      2.00000
    365       0.6052      2.00000
    366       0.6672      2.00000
    367       0.6777      2.00000
    368       0.7624      2.00000
    369       0.7854      2.00000
    370       0.8060      2.00000
    371       0.8088      2.00000
    372       0.8811      2.00000
    373       0.9206      2.00000
    374       0.9537      2.00000
    375       0.9772      2.00000
    376       0.9991      2.00000
    377       1.0170      2.00000
    378       1.0668      2.00000
    379       1.0925      2.00000
    380       1.1072      2.00000
    381       1.1138      2.00000
    382       1.1246      2.00000
    383       1.1558      2.00000
    384       1.1783      2.00000
    385       1.1933      2.00000
    386       1.1993      2.00000
    387       1.2124      2.00000
    388       1.2255      2.00000
    389       1.2294      2.00000
    390       1.2705      2.00000
    391       1.2807      2.00000
    392       1.3166      2.00000
    393       1.3272      2.00000
    394       1.3349      2.00000
    395       1.3361      2.00000
    396       1.3572      2.00000
    397       1.3703      2.00000
    398       1.4213      2.00000
    399       1.4233      2.00000
    400       1.4246      2.00000
    401       1.4389      2.00000
    402       1.4754      2.00000
    403       1.4782      2.00000
    404       1.4830      2.00000
    405       1.4968      2.00000
    406       1.5093      2.00000
    407       1.5237      2.00000
    408       1.5315      2.00000
    409       1.5682      2.00000
    410       1.5826      2.00000
    411       1.6093      2.00000
    412       1.6104      2.00000
    413       1.6187      2.00000
    414       1.6491      2.00000
    415       1.6562      2.00000
    416       1.6884      2.00000
    417       1.7316      2.00000
    418       1.7436      2.00000
    419       1.7494      2.00000
    420       1.7895      2.00000
    421       1.8030      2.00000
    422       1.8427      2.00000
    423       1.8661      2.00000
    424       1.8741      2.00000
    425       1.9152      2.00000
    426       1.9266      2.00000
    427       1.9597      2.00000
    428       2.0060      2.00000
    429       2.0136      2.00000
    430       2.0273      2.00000
    431       2.3578      2.00000
    432       2.4809      2.00000
    433       6.4335      0.00000
    434       7.4556      0.00000
    435       7.5559      0.00000
    436       7.8930      0.00000
    437       7.9878      0.00000
    438       8.0633      0.00000
    439       8.1104      0.00000
    440       8.2728      0.00000
    441       8.4475      0.00000
    442       8.4711      0.00000
    443       8.4943      0.00000
    444       8.5317      0.00000
    445       8.5438      0.00000
    446       8.5572      0.00000
    447       8.5710      0.00000
    448       8.5809      0.00000
    449       8.6033      0.00000
    450       8.6964      0.00000
    451       8.7094      0.00000
    452       8.7387      0.00000
    453       8.7645      0.00000
    454       8.7801      0.00000
    455       8.8302      0.00000
    456       8.8363      0.00000
    457       8.8681      0.00000
    458       8.8863      0.00000
    459       8.9193      0.00000
    460       8.9207      0.00000
    461       8.9363      0.00000
    462       8.9443      0.00000
    463       8.9457      0.00000
    464       8.9592      0.00000
    465       8.9694      0.00000
    466       8.9739      0.00000
    467       9.0180      0.00000
    468       9.0235      0.00000
    469       9.0466      0.00000
    470       9.0835      0.00000
    471       9.1083      0.00000
    472       9.1501      0.00000
    473       9.1877      0.00000
    474       9.1922      0.00000
    475       9.2118      0.00000
    476       9.2269      0.00000
    477       9.2366      0.00000
    478       9.2548      0.00000
    479       9.2819      0.00000
    480       9.2928      0.00000
    481       9.3015      0.00000
    482       9.3071      0.00000
    483       9.3252      0.00000
    484       9.3506      0.00000
    485       9.3709      0.00000
    486       9.3928      0.00000
    487       9.4023      0.00000
    488       9.4279      0.00000
    489       9.4325      0.00000
    490       9.4394      0.00000
    491       9.4528      0.00000
    492       9.4656      0.00000
    493       9.4865      0.00000
    494       9.4937      0.00000
    495       9.5094      0.00000
    496       9.5189      0.00000
    497       9.5381      0.00000
    498       9.5507      0.00000
    499       9.5621      0.00000
    500       9.5930      0.00000
    501       9.5994      0.00000
    502       9.6191      0.00000
    503       9.6351      0.00000
    504       9.6511      0.00000
    505       9.6627      0.00000
    506       9.6707      0.00000
    507       9.6899      0.00000
    508       9.7130      0.00000
    509       9.7365      0.00000
    510       9.7685      0.00000
    511       9.7829      0.00000
    512       9.7903      0.00000
    513       9.8073      0.00000
    514       9.8181      0.00000
    515       9.8330      0.00000
    516       9.8543      0.00000
    517       9.8809      0.00000
    518       9.8999      0.00000
    519       9.9139      0.00000
    520       9.9279      0.00000
    521       9.9459      0.00000
    522       9.9567      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3988      2.00000
      2     -36.3618      2.00000
      3     -36.3009      2.00000
      4     -36.2607      2.00000
      5     -36.2170      2.00000
      6     -36.1887      2.00000
      7     -36.1595      2.00000
      8     -36.0142      2.00000
      9     -35.9936      2.00000
     10     -35.9140      2.00000
     11     -35.9066      2.00000
     12     -35.8310      2.00000
     13     -35.8284      2.00000
     14     -35.8269      2.00000
     15     -35.7849      2.00000
     16     -35.7619      2.00000
     17     -35.7338      2.00000
     18     -35.7093      2.00000
     19     -35.6964      2.00000
     20     -35.6466      2.00000
     21     -35.5514      2.00000
     22     -35.5489      2.00000
     23     -35.5417      2.00000
     24     -35.5168      2.00000
     25     -35.4770      2.00000
     26     -35.4693      2.00000
     27     -35.4357      2.00000
     28     -35.4261      2.00000
     29     -35.4213      2.00000
     30     -35.4155      2.00000
     31     -19.8064      2.00000
     32     -18.7047      2.00000
     33     -18.5977      2.00000
     34     -18.5537      2.00000
     35     -18.4227      2.00000
     36     -18.3589      2.00000
     37     -18.3202      2.00000
     38     -18.2944      2.00000
     39     -18.2308      2.00000
     40     -18.1692      2.00000
     41     -18.1409      2.00000
     42     -18.0638      2.00000
     43     -18.0563      2.00000
     44     -18.0305      2.00000
     45     -18.0033      2.00000
     46     -17.9939      2.00000
     47     -17.9446      2.00000
     48     -17.8866      2.00000
     49     -17.8388      2.00000
     50     -17.7286      2.00000
     51     -17.6873      2.00000
     52     -17.6345      2.00000
     53     -17.5400      2.00000
     54     -17.5233      2.00000
     55     -17.5109      2.00000
     56     -17.4799      2.00000
     57     -17.4531      2.00000
     58     -17.4211      2.00000
     59     -17.4102      2.00000
     60     -17.3900      2.00000
     61     -17.3787      2.00000
     62     -17.3730      2.00000
     63     -17.3390      2.00000
     64     -17.3039      2.00000
     65     -17.2834      2.00000
     66     -17.2609      2.00000
     67     -17.2318      2.00000
     68     -17.2261      2.00000
     69     -17.2093      2.00000
     70     -17.1966      2.00000
     71     -17.1886      2.00000
     72     -17.1703      2.00000
     73     -17.1413      2.00000
     74     -17.1260      2.00000
     75     -17.1145      2.00000
     76     -17.1068      2.00000
     77     -17.1001      2.00000
     78     -17.0844      2.00000
     79     -17.0708      2.00000
     80     -17.0648      2.00000
     81     -17.0455      2.00000
     82     -17.0361      2.00000
     83     -17.0151      2.00000
     84     -17.0054      2.00000
     85     -17.0009      2.00000
     86     -16.9943      2.00000
     87     -16.9810      2.00000
     88     -16.9749      2.00000
     89     -16.9549      2.00000
     90     -16.9536      2.00000
     91     -16.9365      2.00000
     92     -16.9347      2.00000
     93     -16.9085      2.00000
     94     -16.9072      2.00000
     95     -16.8864      2.00000
     96     -16.8761      2.00000
     97     -16.8695      2.00000
     98     -16.8562      2.00000
     99     -16.8385      2.00000
    100     -16.8348      2.00000
    101     -16.8257      2.00000
    102     -16.8112      2.00000
    103     -16.8097      2.00000
    104     -16.7968      2.00000
    105     -16.7853      2.00000
    106     -16.7785      2.00000
    107     -16.7718      2.00000
    108     -16.7553      2.00000
    109     -16.7521      2.00000
    110     -16.7411      2.00000
    111     -16.7190      2.00000
    112     -16.7069      2.00000
    113     -16.7019      2.00000
    114     -16.6906      2.00000
    115     -16.6796      2.00000
    116     -16.6777      2.00000
    117     -16.6630      2.00000
    118     -16.6547      2.00000
    119     -16.6324      2.00000
    120     -16.6158      2.00000
    121     -16.6046      2.00000
    122     -16.5898      2.00000
    123     -16.5832      2.00000
    124     -16.5759      2.00000
    125     -16.5734      2.00000
    126     -16.5548      2.00000
    127     -16.5479      2.00000
    128     -16.5331      2.00000
    129     -16.5267      2.00000
    130     -16.5222      2.00000
    131     -16.4988      2.00000
    132     -16.4821      2.00000
    133     -16.4630      2.00000
    134     -16.4314      2.00000
    135     -16.4146      2.00000
    136     -16.3924      2.00000
    137     -16.3620      2.00000
    138     -16.3487      2.00000
    139     -16.3255      2.00000
    140     -15.7864      2.00000
    141     -15.7286      2.00000
    142     -15.7047      2.00000
    143     -15.6725      2.00000
    144     -15.6056      2.00000
    145     -15.5794      2.00000
    146     -15.5584      2.00000
    147     -15.4961      2.00000
    148     -15.4760      2.00000
    149     -15.4430      2.00000
    150     -15.4256      2.00000
    151     -15.4192      2.00000
    152     -15.3622      2.00000
    153     -15.3570      2.00000
    154     -15.3447      2.00000
    155     -15.3239      2.00000
    156     -15.3015      2.00000
    157     -15.2736      2.00000
    158     -15.2679      2.00000
    159     -15.2343      2.00000
    160     -15.2262      2.00000
    161     -15.2116      2.00000
    162     -15.2081      2.00000
    163     -15.2002      2.00000
    164     -15.1926      2.00000
    165     -15.1767      2.00000
    166     -15.1493      2.00000
    167     -15.1331      2.00000
    168     -15.1194      2.00000
    169     -15.0947      2.00000
    170     -15.0860      2.00000
    171     -15.0808      2.00000
    172     -15.0595      2.00000
    173     -15.0512      2.00000
    174     -15.0446      2.00000
    175     -15.0224      2.00000
    176     -15.0024      2.00000
    177     -14.9947      2.00000
    178     -14.9765      2.00000
    179     -14.9665      2.00000
    180     -14.9530      2.00000
    181     -14.9481      2.00000
    182     -14.9041      2.00000
    183     -14.8852      2.00000
    184     -14.8764      2.00000
    185     -14.8630      2.00000
    186     -14.8595      2.00000
    187     -14.8457      2.00000
    188     -14.8398      2.00000
    189     -14.8242      2.00000
    190     -14.7926      2.00000
    191     -14.7838      2.00000
    192     -14.7295      2.00000
    193     -14.7282      2.00000
    194     -14.6931      2.00000
    195     -14.5715      2.00000
    196     -14.4795      2.00000
    197     -14.4395      2.00000
    198     -13.5043      2.00000
    199      -8.0930      2.00000
    200      -5.4541      2.00000
    201      -5.3384      2.00000
    202      -5.2648      2.00000
    203      -5.1574      2.00000
    204      -5.0842      2.00000
    205      -5.0640      2.00000
    206      -5.0258      2.00000
    207      -4.9496      2.00000
    208      -4.9438      2.00000
    209      -4.8922      2.00000
    210      -4.8054      2.00000
    211      -4.7775      2.00000
    212      -4.7589      2.00000
    213      -4.6878      2.00000
    214      -4.6667      2.00000
    215      -4.6400      2.00000
    216      -4.5850      2.00000
    217      -4.5211      2.00000
    218      -3.8073      2.00000
    219      -3.4824      2.00000
    220      -3.4261      2.00000
    221      -3.3064      2.00000
    222      -3.2755      2.00000
    223      -3.1779      2.00000
    224      -3.1463      2.00000
    225      -3.1112      2.00000
    226      -3.1064      2.00000
    227      -3.0739      2.00000
    228      -3.0424      2.00000
    229      -3.0149      2.00000
    230      -2.9918      2.00000
    231      -2.9887      2.00000
    232      -2.9717      2.00000
    233      -2.9414      2.00000
    234      -2.9050      2.00000
    235      -2.8736      2.00000
    236      -2.8434      2.00000
    237      -2.8059      2.00000
    238      -2.7940      2.00000
    239      -2.7883      2.00000
    240      -2.7573      2.00000
    241      -2.7472      2.00000
    242      -2.7407      2.00000
    243      -2.7219      2.00000
    244      -2.6999      2.00000
    245      -2.6845      2.00000
    246      -2.6749      2.00000
    247      -2.6605      2.00000
    248      -2.6431      2.00000
    249      -2.6296      2.00000
    250      -2.5946      2.00000
    251      -2.5820      2.00000
    252      -2.5658      2.00000
    253      -2.5582      2.00000
    254      -2.5516      2.00000
    255      -2.5158      2.00000
    256      -2.5022      2.00000
    257      -2.4816      2.00000
    258      -2.4660      2.00000
    259      -2.4276      2.00000
    260      -2.4113      2.00000
    261      -2.3837      2.00000
    262      -2.3666      2.00000
    263      -2.3421      2.00000
    264      -2.3172      2.00000
    265      -2.2975      2.00000
    266      -2.2610      2.00000
    267      -2.2527      2.00000
    268      -2.2273      2.00000
    269      -2.2227      2.00000
    270      -2.1904      2.00000
    271      -2.1532      2.00000
    272      -2.1469      2.00000
    273      -2.1064      2.00000
    274      -2.0755      2.00000
    275      -2.0148      2.00000
    276      -1.9903      2.00000
    277      -1.6469      2.00000
    278      -1.5423      2.00000
    279      -1.2783      2.00000
    280      -1.2127      2.00000
    281      -1.0944      2.00000
    282      -1.0887      2.00000
    283      -1.0436      2.00000
    284      -1.0064      2.00000
    285      -0.9279      2.00000
    286      -0.8920      2.00000
    287      -0.8715      2.00000
    288      -0.8556      2.00000
    289      -0.8143      2.00000
    290      -0.7802      2.00000
    291      -0.7701      2.00000
    292      -0.7605      2.00000
    293      -0.7350      2.00000
    294      -0.7261      2.00000
    295      -0.7143      2.00000
    296      -0.6996      2.00000
    297      -0.6665      2.00000
    298      -0.6537      2.00000
    299      -0.6371      2.00000
    300      -0.6237      2.00000
    301      -0.5963      2.00000
    302      -0.5799      2.00000
    303      -0.5665      2.00000
    304      -0.5387      2.00000
    305      -0.5252      2.00000
    306      -0.5005      2.00000
    307      -0.4720      2.00000
    308      -0.4533      2.00000
    309      -0.4348      2.00000
    310      -0.4169      2.00000
    311      -0.4021      2.00000
    312      -0.3824      2.00000
    313      -0.3757      2.00000
    314      -0.3666      2.00000
    315      -0.3386      2.00000
    316      -0.3310      2.00000
    317      -0.3204      2.00000
    318      -0.3046      2.00000
    319      -0.2992      2.00000
    320      -0.2713      2.00000
    321      -0.2613      2.00000
    322      -0.2344      2.00000
    323      -0.2231      2.00000
    324      -0.2133      2.00000
    325      -0.1968      2.00000
    326      -0.1874      2.00000
    327      -0.1821      2.00000
    328      -0.1422      2.00000
    329      -0.1322      2.00000
    330      -0.1224      2.00000
    331      -0.1117      2.00000
    332      -0.1008      2.00000
    333      -0.0823      2.00000
    334      -0.0615      2.00000
    335      -0.0222      2.00000
    336      -0.0083      2.00000
    337      -0.0013      2.00000
    338       0.0263      2.00000
    339       0.0425      2.00000
    340       0.0586      2.00000
    341       0.0627      2.00000
    342       0.0851      2.00000
    343       0.1112      2.00000
    344       0.1347      2.00000
    345       0.1559      2.00000
    346       0.1845      2.00000
    347       0.1997      2.00000
    348       0.2207      2.00000
    349       0.2312      2.00000
    350       0.2591      2.00000
    351       0.2745      2.00000
    352       0.2868      2.00000
    353       0.3260      2.00000
    354       0.3404      2.00000
    355       0.3686      2.00000
    356       0.3919      2.00000
    357       0.4188      2.00000
    358       0.4718      2.00000
    359       0.4722      2.00000
    360       0.4880      2.00000
    361       0.4978      2.00000
    362       0.5487      2.00000
    363       0.5831      2.00000
    364       0.6102      2.00000
    365       0.6636      2.00000
    366       0.6857      2.00000
    367       0.7116      2.00000
    368       0.7345      2.00000
    369       0.7379      2.00000
    370       0.7505      2.00000
    371       0.8149      2.00000
    372       0.8520      2.00000
    373       0.9151      2.00000
    374       0.9426      2.00000
    375       0.9743      2.00000
    376       1.0101      2.00000
    377       1.0414      2.00000
    378       1.0596      2.00000
    379       1.0787      2.00000
    380       1.1234      2.00000
    381       1.1370      2.00000
    382       1.1539      2.00000
    383       1.1743      2.00000
    384       1.1778      2.00000
    385       1.1877      2.00000
    386       1.2076      2.00000
    387       1.2337      2.00000
    388       1.2368      2.00000
    389       1.2515      2.00000
    390       1.2793      2.00000
    391       1.3088      2.00000
    392       1.3176      2.00000
    393       1.3291      2.00000
    394       1.3378      2.00000
    395       1.3599      2.00000
    396       1.3700      2.00000
    397       1.3766      2.00000
    398       1.4014      2.00000
    399       1.4077      2.00000
    400       1.4351      2.00000
    401       1.4426      2.00000
    402       1.4592      2.00000
    403       1.4716      2.00000
    404       1.4871      2.00000
    405       1.5009      2.00000
    406       1.5081      2.00000
    407       1.5247      2.00000
    408       1.5422      2.00000
    409       1.5444      2.00000
    410       1.5661      2.00000
    411       1.5981      2.00000
    412       1.6226      2.00000
    413       1.6276      2.00000
    414       1.6379      2.00000
    415       1.6496      2.00000
    416       1.6735      2.00000
    417       1.6864      2.00000
    418       1.6898      2.00000
    419       1.6968      2.00000
    420       1.7613      2.00000
    421       1.7827      2.00000
    422       1.7950      2.00000
    423       1.8220      2.00000
    424       1.8450      2.00000
    425       1.8529      2.00000
    426       1.8591      2.00000
    427       1.9590      2.00000
    428       1.9747      2.00000
    429       2.0211      2.00000
    430       2.0603      2.00000
    431       2.3201      2.00000
    432       2.4845      2.00000
    433       6.6691      0.00000
    434       7.6139      0.00000
    435       7.9330      0.00000
    436       7.9660      0.00000
    437       8.0498      0.00000
    438       8.1531      0.00000
    439       8.2141      0.00000
    440       8.2829      0.00000
    441       8.3281      0.00000
    442       8.3982      0.00000
    443       8.4634      0.00000
    444       8.4893      0.00000
    445       8.5240      0.00000
    446       8.5403      0.00000
    447       8.5629      0.00000
    448       8.5814      0.00000
    449       8.6336      0.00000
    450       8.6526      0.00000
    451       8.6807      0.00000
    452       8.7077      0.00000
    453       8.7231      0.00000
    454       8.7736      0.00000
    455       8.8084      0.00000
    456       8.8292      0.00000
    457       8.8498      0.00000
    458       8.8550      0.00000
    459       8.8919      0.00000
    460       8.9170      0.00000
    461       8.9491      0.00000
    462       8.9530      0.00000
    463       8.9775      0.00000
    464       9.0080      0.00000
    465       9.0101      0.00000
    466       9.0363      0.00000
    467       9.0479      0.00000
    468       9.0713      0.00000
    469       9.0854      0.00000
    470       9.1165      0.00000
    471       9.1271      0.00000
    472       9.1522      0.00000
    473       9.1714      0.00000
    474       9.1959      0.00000
    475       9.2115      0.00000
    476       9.2164      0.00000
    477       9.2264      0.00000
    478       9.2343      0.00000
    479       9.2573      0.00000
    480       9.2683      0.00000
    481       9.2839      0.00000
    482       9.2981      0.00000
    483       9.3261      0.00000
    484       9.3310      0.00000
    485       9.3410      0.00000
    486       9.3517      0.00000
    487       9.3678      0.00000
    488       9.3809      0.00000
    489       9.4000      0.00000
    490       9.4097      0.00000
    491       9.4281      0.00000
    492       9.4384      0.00000
    493       9.4628      0.00000
    494       9.4870      0.00000
    495       9.4937      0.00000
    496       9.5044      0.00000
    497       9.5236      0.00000
    498       9.5349      0.00000
    499       9.5471      0.00000
    500       9.5708      0.00000
    501       9.5786      0.00000
    502       9.5865      0.00000
    503       9.6100      0.00000
    504       9.6260      0.00000
    505       9.6391      0.00000
    506       9.6517      0.00000
    507       9.6665      0.00000
    508       9.6694      0.00000
    509       9.6878      0.00000
    510       9.7088      0.00000
    511       9.7329      0.00000
    512       9.7489      0.00000
    513       9.7619      0.00000
    514       9.7791      0.00000
    515       9.7826      0.00000
    516       9.8099      0.00000
    517       9.8317      0.00000
    518       9.8524      0.00000
    519       9.8798      0.00000
    520       9.8995      0.00000
    521       9.9290      0.00000
    522       9.9740      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3988      2.00000
      2     -36.3618      2.00000
      3     -36.3009      2.00000
      4     -36.2607      2.00000
      5     -36.2170      2.00000
      6     -36.1887      2.00000
      7     -36.1595      2.00000
      8     -36.0142      2.00000
      9     -35.9936      2.00000
     10     -35.9140      2.00000
     11     -35.9066      2.00000
     12     -35.8310      2.00000
     13     -35.8284      2.00000
     14     -35.8269      2.00000
     15     -35.7849      2.00000
     16     -35.7619      2.00000
     17     -35.7338      2.00000
     18     -35.7093      2.00000
     19     -35.6964      2.00000
     20     -35.6466      2.00000
     21     -35.5514      2.00000
     22     -35.5489      2.00000
     23     -35.5417      2.00000
     24     -35.5168      2.00000
     25     -35.4770      2.00000
     26     -35.4693      2.00000
     27     -35.4357      2.00000
     28     -35.4261      2.00000
     29     -35.4213      2.00000
     30     -35.4155      2.00000
     31     -19.8062      2.00000
     32     -18.7078      2.00000
     33     -18.5998      2.00000
     34     -18.5491      2.00000
     35     -18.4263      2.00000
     36     -18.3530      2.00000
     37     -18.3042      2.00000
     38     -18.2956      2.00000
     39     -18.2553      2.00000
     40     -18.1631      2.00000
     41     -18.1413      2.00000
     42     -18.0673      2.00000
     43     -18.0640      2.00000
     44     -18.0315      2.00000
     45     -17.9970      2.00000
     46     -17.9795      2.00000
     47     -17.9407      2.00000
     48     -17.9026      2.00000
     49     -17.8369      2.00000
     50     -17.7226      2.00000
     51     -17.6926      2.00000
     52     -17.6359      2.00000
     53     -17.5470      2.00000
     54     -17.5297      2.00000
     55     -17.4966      2.00000
     56     -17.4847      2.00000
     57     -17.4447      2.00000
     58     -17.4166      2.00000
     59     -17.4089      2.00000
     60     -17.3938      2.00000
     61     -17.3754      2.00000
     62     -17.3609      2.00000
     63     -17.3485      2.00000
     64     -17.3042      2.00000
     65     -17.2735      2.00000
     66     -17.2521      2.00000
     67     -17.2333      2.00000
     68     -17.2302      2.00000
     69     -17.2130      2.00000
     70     -17.2024      2.00000
     71     -17.1803      2.00000
     72     -17.1676      2.00000
     73     -17.1574      2.00000
     74     -17.1177      2.00000
     75     -17.1146      2.00000
     76     -17.1035      2.00000
     77     -17.1001      2.00000
     78     -17.0824      2.00000
     79     -17.0721      2.00000
     80     -17.0575      2.00000
     81     -17.0451      2.00000
     82     -17.0372      2.00000
     83     -17.0216      2.00000
     84     -17.0046      2.00000
     85     -16.9991      2.00000
     86     -16.9945      2.00000
     87     -16.9853      2.00000
     88     -16.9760      2.00000
     89     -16.9625      2.00000
     90     -16.9498      2.00000
     91     -16.9405      2.00000
     92     -16.9326      2.00000
     93     -16.9238      2.00000
     94     -16.9037      2.00000
     95     -16.9027      2.00000
     96     -16.8736      2.00000
     97     -16.8686      2.00000
     98     -16.8560      2.00000
     99     -16.8435      2.00000
    100     -16.8368      2.00000
    101     -16.8290      2.00000
    102     -16.8227      2.00000
    103     -16.8037      2.00000
    104     -16.7910      2.00000
    105     -16.7857      2.00000
    106     -16.7836      2.00000
    107     -16.7606      2.00000
    108     -16.7506      2.00000
    109     -16.7469      2.00000
    110     -16.7320      2.00000
    111     -16.7186      2.00000
    112     -16.7117      2.00000
    113     -16.7009      2.00000
    114     -16.6975      2.00000
    115     -16.6848      2.00000
    116     -16.6708      2.00000
    117     -16.6622      2.00000
    118     -16.6551      2.00000
    119     -16.6282      2.00000
    120     -16.6140      2.00000
    121     -16.6035      2.00000
    122     -16.5965      2.00000
    123     -16.5890      2.00000
    124     -16.5766      2.00000
    125     -16.5594      2.00000
    126     -16.5568      2.00000
    127     -16.5422      2.00000
    128     -16.5380      2.00000
    129     -16.5332      2.00000
    130     -16.5254      2.00000
    131     -16.5011      2.00000
    132     -16.4765      2.00000
    133     -16.4635      2.00000
    134     -16.4336      2.00000
    135     -16.4056      2.00000
    136     -16.3820      2.00000
    137     -16.3679      2.00000
    138     -16.3579      2.00000
    139     -16.3233      2.00000
    140     -15.7745      2.00000
    141     -15.7304      2.00000
    142     -15.7041      2.00000
    143     -15.6698      2.00000
    144     -15.6015      2.00000
    145     -15.5869      2.00000
    146     -15.5765      2.00000
    147     -15.4953      2.00000
    148     -15.4670      2.00000
    149     -15.4409      2.00000
    150     -15.4184      2.00000
    151     -15.4071      2.00000
    152     -15.3679      2.00000
    153     -15.3574      2.00000
    154     -15.3397      2.00000
    155     -15.3224      2.00000
    156     -15.3085      2.00000
    157     -15.2875      2.00000
    158     -15.2701      2.00000
    159     -15.2332      2.00000
    160     -15.2272      2.00000
    161     -15.2171      2.00000
    162     -15.2107      2.00000
    163     -15.2052      2.00000
    164     -15.1838      2.00000
    165     -15.1712      2.00000
    166     -15.1431      2.00000
    167     -15.1353      2.00000
    168     -15.1169      2.00000
    169     -15.0970      2.00000
    170     -15.0911      2.00000
    171     -15.0767      2.00000
    172     -15.0698      2.00000
    173     -15.0493      2.00000
    174     -15.0370      2.00000
    175     -15.0327      2.00000
    176     -14.9997      2.00000
    177     -14.9905      2.00000
    178     -14.9824      2.00000
    179     -14.9589      2.00000
    180     -14.9513      2.00000
    181     -14.9436      2.00000
    182     -14.9044      2.00000
    183     -14.8850      2.00000
    184     -14.8763      2.00000
    185     -14.8686      2.00000
    186     -14.8632      2.00000
    187     -14.8450      2.00000
    188     -14.8355      2.00000
    189     -14.8208      2.00000
    190     -14.8021      2.00000
    191     -14.7800      2.00000
    192     -14.7287      2.00000
    193     -14.7226      2.00000
    194     -14.6978      2.00000
    195     -14.5713      2.00000
    196     -14.4799      2.00000
    197     -14.4394      2.00000
    198     -13.5049      2.00000
    199      -8.0924      2.00000
    200      -5.4429      2.00000
    201      -5.3218      2.00000
    202      -5.2991      2.00000
    203      -5.1575      2.00000
    204      -5.0798      2.00000
    205      -5.0553      2.00000
    206      -5.0267      2.00000
    207      -4.9688      2.00000
    208      -4.9419      2.00000
    209      -4.8919      2.00000
    210      -4.8066      2.00000
    211      -4.7744      2.00000
    212      -4.7573      2.00000
    213      -4.6766      2.00000
    214      -4.6598      2.00000
    215      -4.6457      2.00000
    216      -4.5925      2.00000
    217      -4.5220      2.00000
    218      -3.7463      2.00000
    219      -3.5372      2.00000
    220      -3.4202      2.00000
    221      -3.3088      2.00000
    222      -3.2830      2.00000
    223      -3.1731      2.00000
    224      -3.1657      2.00000
    225      -3.1206      2.00000
    226      -3.1069      2.00000
    227      -3.0651      2.00000
    228      -3.0200      2.00000
    229      -3.0072      2.00000
    230      -2.9926      2.00000
    231      -2.9777      2.00000
    232      -2.9637      2.00000
    233      -2.9452      2.00000
    234      -2.9309      2.00000
    235      -2.8700      2.00000
    236      -2.8531      2.00000
    237      -2.8116      2.00000
    238      -2.7947      2.00000
    239      -2.7674      2.00000
    240      -2.7585      2.00000
    241      -2.7569      2.00000
    242      -2.7443      2.00000
    243      -2.7300      2.00000
    244      -2.6989      2.00000
    245      -2.6835      2.00000
    246      -2.6768      2.00000
    247      -2.6532      2.00000
    248      -2.6488      2.00000
    249      -2.6296      2.00000
    250      -2.6063      2.00000
    251      -2.5815      2.00000
    252      -2.5753      2.00000
    253      -2.5553      2.00000
    254      -2.5300      2.00000
    255      -2.5195      2.00000
    256      -2.4984      2.00000
    257      -2.4948      2.00000
    258      -2.4651      2.00000
    259      -2.4226      2.00000
    260      -2.4046      2.00000
    261      -2.3809      2.00000
    262      -2.3702      2.00000
    263      -2.3394      2.00000
    264      -2.3285      2.00000
    265      -2.3007      2.00000
    266      -2.2700      2.00000
    267      -2.2487      2.00000
    268      -2.2252      2.00000
    269      -2.2137      2.00000
    270      -2.1928      2.00000
    271      -2.1505      2.00000
    272      -2.1400      2.00000
    273      -2.0998      2.00000
    274      -2.0791      2.00000
    275      -2.0117      2.00000
    276      -1.9897      2.00000
    277      -1.6476      2.00000
    278      -1.5670      2.00000
    279      -1.2602      2.00000
    280      -1.2100      2.00000
    281      -1.1227      2.00000
    282      -1.0782      2.00000
    283      -1.0583      2.00000
    284      -0.9928      2.00000
    285      -0.9521      2.00000
    286      -0.9110      2.00000
    287      -0.8733      2.00000
    288      -0.8260      2.00000
    289      -0.8033      2.00000
    290      -0.7763      2.00000
    291      -0.7640      2.00000
    292      -0.7511      2.00000
    293      -0.7284      2.00000
    294      -0.7206      2.00000
    295      -0.6989      2.00000
    296      -0.6817      2.00000
    297      -0.6650      2.00000
    298      -0.6475      2.00000
    299      -0.6427      2.00000
    300      -0.6318      2.00000
    301      -0.6019      2.00000
    302      -0.5786      2.00000
    303      -0.5615      2.00000
    304      -0.5507      2.00000
    305      -0.5279      2.00000
    306      -0.5072      2.00000
    307      -0.4819      2.00000
    308      -0.4537      2.00000
    309      -0.4390      2.00000
    310      -0.4206      2.00000
    311      -0.3960      2.00000
    312      -0.3792      2.00000
    313      -0.3782      2.00000
    314      -0.3659      2.00000
    315      -0.3552      2.00000
    316      -0.3212      2.00000
    317      -0.3087      2.00000
    318      -0.3032      2.00000
    319      -0.2830      2.00000
    320      -0.2654      2.00000
    321      -0.2515      2.00000
    322      -0.2400      2.00000
    323      -0.2174      2.00000
    324      -0.2118      2.00000
    325      -0.2074      2.00000
    326      -0.1943      2.00000
    327      -0.1706      2.00000
    328      -0.1592      2.00000
    329      -0.1322      2.00000
    330      -0.1277      2.00000
    331      -0.1093      2.00000
    332      -0.0972      2.00000
    333      -0.0662      2.00000
    334      -0.0571      2.00000
    335      -0.0210      2.00000
    336      -0.0153      2.00000
    337       0.0101      2.00000
    338       0.0284      2.00000
    339       0.0365      2.00000
    340       0.0399      2.00000
    341       0.0550      2.00000
    342       0.0914      2.00000
    343       0.1065      2.00000
    344       0.1262      2.00000
    345       0.1562      2.00000
    346       0.1776      2.00000
    347       0.2082      2.00000
    348       0.2226      2.00000
    349       0.2377      2.00000
    350       0.2534      2.00000
    351       0.2808      2.00000
    352       0.2930      2.00000
    353       0.3208      2.00000
    354       0.3326      2.00000
    355       0.3731      2.00000
    356       0.3871      2.00000
    357       0.4270      2.00000
    358       0.4493      2.00000
    359       0.4739      2.00000
    360       0.4993      2.00000
    361       0.5069      2.00000
    362       0.5454      2.00000
    363       0.5661      2.00000
    364       0.5893      2.00000
    365       0.6544      2.00000
    366       0.7000      2.00000
    367       0.7020      2.00000
    368       0.7340      2.00000
    369       0.7393      2.00000
    370       0.7712      2.00000
    371       0.8169      2.00000
    372       0.8662      2.00000
    373       0.8892      2.00000
    374       0.9304      2.00000
    375       0.9941      2.00000
    376       1.0034      2.00000
    377       1.0285      2.00000
    378       1.0752      2.00000
    379       1.0948      2.00000
    380       1.1234      2.00000
    381       1.1387      2.00000
    382       1.1609      2.00000
    383       1.1794      2.00000
    384       1.1834      2.00000
    385       1.1900      2.00000
    386       1.1972      2.00000
    387       1.2179      2.00000
    388       1.2373      2.00000
    389       1.2617      2.00000
    390       1.2837      2.00000
    391       1.3071      2.00000
    392       1.3251      2.00000
    393       1.3422      2.00000
    394       1.3449      2.00000
    395       1.3583      2.00000
    396       1.3630      2.00000
    397       1.3692      2.00000
    398       1.4013      2.00000
    399       1.4170      2.00000
    400       1.4228      2.00000
    401       1.4385      2.00000
    402       1.4489      2.00000
    403       1.4728      2.00000
    404       1.4854      2.00000
    405       1.4950      2.00000
    406       1.5082      2.00000
    407       1.5198      2.00000
    408       1.5309      2.00000
    409       1.5409      2.00000
    410       1.5710      2.00000
    411       1.5985      2.00000
    412       1.6020      2.00000
    413       1.6305      2.00000
    414       1.6392      2.00000
    415       1.6517      2.00000
    416       1.6652      2.00000
    417       1.6744      2.00000
    418       1.6894      2.00000
    419       1.7213      2.00000
    420       1.7699      2.00000
    421       1.7771      2.00000
    422       1.8012      2.00000
    423       1.8268      2.00000
    424       1.8522      2.00000
    425       1.8553      2.00000
    426       1.8655      2.00000
    427       1.9457      2.00000
    428       1.9722      2.00000
    429       2.0287      2.00000
    430       2.0589      2.00000
    431       2.3408      2.00000
    432       2.4751      2.00000
    433       6.6537      0.00000
    434       7.5969      0.00000
    435       7.9399      0.00000
    436       7.9963      0.00000
    437       8.0732      0.00000
    438       8.1495      0.00000
    439       8.2020      0.00000
    440       8.2574      0.00000
    441       8.3486      0.00000
    442       8.4086      0.00000
    443       8.4378      0.00000
    444       8.4773      0.00000
    445       8.4947      0.00000
    446       8.5459      0.00000
    447       8.5766      0.00000
    448       8.5835      0.00000
    449       8.6302      0.00000
    450       8.6702      0.00000
    451       8.6983      0.00000
    452       8.7391      0.00000
    453       8.7593      0.00000
    454       8.7768      0.00000
    455       8.7876      0.00000
    456       8.8220      0.00000
    457       8.8447      0.00000
    458       8.8616      0.00000
    459       8.8850      0.00000
    460       8.9232      0.00000
    461       8.9388      0.00000
    462       8.9556      0.00000
    463       8.9689      0.00000
    464       8.9990      0.00000
    465       9.0207      0.00000
    466       9.0276      0.00000
    467       9.0549      0.00000
    468       9.0681      0.00000
    469       9.0794      0.00000
    470       9.1124      0.00000
    471       9.1344      0.00000
    472       9.1601      0.00000
    473       9.1792      0.00000
    474       9.1849      0.00000
    475       9.2076      0.00000
    476       9.2258      0.00000
    477       9.2293      0.00000
    478       9.2347      0.00000
    479       9.2521      0.00000
    480       9.2570      0.00000
    481       9.3012      0.00000
    482       9.3149      0.00000
    483       9.3179      0.00000
    484       9.3280      0.00000
    485       9.3413      0.00000
    486       9.3461      0.00000
    487       9.3597      0.00000
    488       9.3966      0.00000
    489       9.4128      0.00000
    490       9.4223      0.00000
    491       9.4278      0.00000
    492       9.4434      0.00000
    493       9.4589      0.00000
    494       9.4796      0.00000
    495       9.4938      0.00000
    496       9.5013      0.00000
    497       9.5097      0.00000
    498       9.5298      0.00000
    499       9.5392      0.00000
    500       9.5541      0.00000
    501       9.5802      0.00000
    502       9.5906      0.00000
    503       9.6024      0.00000
    504       9.6313      0.00000
    505       9.6345      0.00000
    506       9.6404      0.00000
    507       9.6588      0.00000
    508       9.6749      0.00000
    509       9.6814      0.00000
    510       9.7020      0.00000
    511       9.7180      0.00000
    512       9.7308      0.00000
    513       9.7504      0.00000
    514       9.7699      0.00000
    515       9.7806      0.00000
    516       9.7980      0.00000
    517       9.8305      0.00000
    518       9.8416      0.00000
    519       9.8675      0.00000
    520       9.8913      0.00000
    521       9.9063      0.00000
    522       9.9438      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3988      2.00000
      2     -36.3618      2.00000
      3     -36.3009      2.00000
      4     -36.2607      2.00000
      5     -36.2170      2.00000
      6     -36.1887      2.00000
      7     -36.1595      2.00000
      8     -36.0142      2.00000
      9     -35.9936      2.00000
     10     -35.9140      2.00000
     11     -35.9066      2.00000
     12     -35.8310      2.00000
     13     -35.8284      2.00000
     14     -35.8269      2.00000
     15     -35.7849      2.00000
     16     -35.7619      2.00000
     17     -35.7338      2.00000
     18     -35.7093      2.00000
     19     -35.6964      2.00000
     20     -35.6466      2.00000
     21     -35.5514      2.00000
     22     -35.5489      2.00000
     23     -35.5417      2.00000
     24     -35.5168      2.00000
     25     -35.4770      2.00000
     26     -35.4693      2.00000
     27     -35.4357      2.00000
     28     -35.4261      2.00000
     29     -35.4213      2.00000
     30     -35.4155      2.00000
     31     -19.8053      2.00000
     32     -18.6991      2.00000
     33     -18.6303      2.00000
     34     -18.5336      2.00000
     35     -18.4286      2.00000
     36     -18.3381      2.00000
     37     -18.3154      2.00000
     38     -18.3124      2.00000
     39     -18.2162      2.00000
     40     -18.1819      2.00000
     41     -18.1421      2.00000
     42     -18.0679      2.00000
     43     -18.0612      2.00000
     44     -18.0272      2.00000
     45     -18.0019      2.00000
     46     -17.9822      2.00000
     47     -17.9491      2.00000
     48     -17.8984      2.00000
     49     -17.8337      2.00000
     50     -17.7251      2.00000
     51     -17.6926      2.00000
     52     -17.5874      2.00000
     53     -17.5437      2.00000
     54     -17.5310      2.00000
     55     -17.5022      2.00000
     56     -17.4843      2.00000
     57     -17.4753      2.00000
     58     -17.4530      2.00000
     59     -17.4117      2.00000
     60     -17.3860      2.00000
     61     -17.3713      2.00000
     62     -17.3689      2.00000
     63     -17.3389      2.00000
     64     -17.3083      2.00000
     65     -17.2629      2.00000
     66     -17.2517      2.00000
     67     -17.2344      2.00000
     68     -17.2328      2.00000
     69     -17.2032      2.00000
     70     -17.1991      2.00000
     71     -17.1897      2.00000
     72     -17.1663      2.00000
     73     -17.1379      2.00000
     74     -17.1325      2.00000
     75     -17.1150      2.00000
     76     -17.1110      2.00000
     77     -17.1051      2.00000
     78     -17.0932      2.00000
     79     -17.0744      2.00000
     80     -17.0542      2.00000
     81     -17.0420      2.00000
     82     -17.0405      2.00000
     83     -17.0089      2.00000
     84     -17.0042      2.00000
     85     -17.0009      2.00000
     86     -16.9877      2.00000
     87     -16.9823      2.00000
     88     -16.9695      2.00000
     89     -16.9623      2.00000
     90     -16.9476      2.00000
     91     -16.9330      2.00000
     92     -16.9256      2.00000
     93     -16.9077      2.00000
     94     -16.8981      2.00000
     95     -16.8928      2.00000
     96     -16.8880      2.00000
     97     -16.8786      2.00000
     98     -16.8522      2.00000
     99     -16.8466      2.00000
    100     -16.8438      2.00000
    101     -16.8272      2.00000
    102     -16.8150      2.00000
    103     -16.8121      2.00000
    104     -16.8064      2.00000
    105     -16.7866      2.00000
    106     -16.7786      2.00000
    107     -16.7716      2.00000
    108     -16.7585      2.00000
    109     -16.7497      2.00000
    110     -16.7280      2.00000
    111     -16.7128      2.00000
    112     -16.7077      2.00000
    113     -16.7030      2.00000
    114     -16.6932      2.00000
    115     -16.6840      2.00000
    116     -16.6737      2.00000
    117     -16.6649      2.00000
    118     -16.6484      2.00000
    119     -16.6235      2.00000
    120     -16.6143      2.00000
    121     -16.6066      2.00000
    122     -16.5959      2.00000
    123     -16.5893      2.00000
    124     -16.5741      2.00000
    125     -16.5684      2.00000
    126     -16.5561      2.00000
    127     -16.5460      2.00000
    128     -16.5392      2.00000
    129     -16.5356      2.00000
    130     -16.5219      2.00000
    131     -16.4954      2.00000
    132     -16.4807      2.00000
    133     -16.4588      2.00000
    134     -16.4330      2.00000
    135     -16.4144      2.00000
    136     -16.3927      2.00000
    137     -16.3551      2.00000
    138     -16.3498      2.00000
    139     -16.3271      2.00000
    140     -15.7875      2.00000
    141     -15.7308      2.00000
    142     -15.7007      2.00000
    143     -15.6582      2.00000
    144     -15.6123      2.00000
    145     -15.5802      2.00000
    146     -15.5724      2.00000
    147     -15.4947      2.00000
    148     -15.4581      2.00000
    149     -15.4486      2.00000
    150     -15.4293      2.00000
    151     -15.4087      2.00000
    152     -15.3666      2.00000
    153     -15.3619      2.00000
    154     -15.3381      2.00000
    155     -15.3203      2.00000
    156     -15.2987      2.00000
    157     -15.2761      2.00000
    158     -15.2594      2.00000
    159     -15.2472      2.00000
    160     -15.2201      2.00000
    161     -15.2171      2.00000
    162     -15.2130      2.00000
    163     -15.2020      2.00000
    164     -15.1869      2.00000
    165     -15.1824      2.00000
    166     -15.1499      2.00000
    167     -15.1350      2.00000
    168     -15.1140      2.00000
    169     -15.1064      2.00000
    170     -15.0924      2.00000
    171     -15.0697      2.00000
    172     -15.0617      2.00000
    173     -15.0460      2.00000
    174     -15.0391      2.00000
    175     -15.0266      2.00000
    176     -15.0034      2.00000
    177     -14.9906      2.00000
    178     -14.9798      2.00000
    179     -14.9656      2.00000
    180     -14.9537      2.00000
    181     -14.9502      2.00000
    182     -14.8919      2.00000
    183     -14.8892      2.00000
    184     -14.8736      2.00000
    185     -14.8685      2.00000
    186     -14.8641      2.00000
    187     -14.8542      2.00000
    188     -14.8332      2.00000
    189     -14.8207      2.00000
    190     -14.7914      2.00000
    191     -14.7887      2.00000
    192     -14.7297      2.00000
    193     -14.7240      2.00000
    194     -14.6941      2.00000
    195     -14.5714      2.00000
    196     -14.4799      2.00000
    197     -14.4395      2.00000
    198     -13.5071      2.00000
    199      -8.0922      2.00000
    200      -5.4362      2.00000
    201      -5.3572      2.00000
    202      -5.2646      2.00000
    203      -5.1591      2.00000
    204      -5.0771      2.00000
    205      -5.0460      2.00000
    206      -5.0392      2.00000
    207      -4.9702      2.00000
    208      -4.9317      2.00000
    209      -4.8908      2.00000
    210      -4.7988      2.00000
    211      -4.7824      2.00000
    212      -4.7578      2.00000
    213      -4.6870      2.00000
    214      -4.6748      2.00000
    215      -4.6304      2.00000
    216      -4.5893      2.00000
    217      -4.5199      2.00000
    218      -3.7189      2.00000
    219      -3.5748      2.00000
    220      -3.4200      2.00000
    221      -3.2887      2.00000
    222      -3.2649      2.00000
    223      -3.1865      2.00000
    224      -3.1476      2.00000
    225      -3.1085      2.00000
    226      -3.0799      2.00000
    227      -3.0746      2.00000
    228      -3.0441      2.00000
    229      -3.0199      2.00000
    230      -3.0004      2.00000
    231      -2.9857      2.00000
    232      -2.9545      2.00000
    233      -2.9376      2.00000
    234      -2.8985      2.00000
    235      -2.8810      2.00000
    236      -2.8448      2.00000
    237      -2.8279      2.00000
    238      -2.8028      2.00000
    239      -2.7940      2.00000
    240      -2.7779      2.00000
    241      -2.7541      2.00000
    242      -2.7361      2.00000
    243      -2.7300      2.00000
    244      -2.7176      2.00000
    245      -2.6949      2.00000
    246      -2.6749      2.00000
    247      -2.6647      2.00000
    248      -2.6456      2.00000
    249      -2.6297      2.00000
    250      -2.6034      2.00000
    251      -2.5847      2.00000
    252      -2.5684      2.00000
    253      -2.5627      2.00000
    254      -2.5366      2.00000
    255      -2.5197      2.00000
    256      -2.5053      2.00000
    257      -2.4695      2.00000
    258      -2.4657      2.00000
    259      -2.4385      2.00000
    260      -2.3934      2.00000
    261      -2.3852      2.00000
    262      -2.3693      2.00000
    263      -2.3492      2.00000
    264      -2.3028      2.00000
    265      -2.2989      2.00000
    266      -2.2685      2.00000
    267      -2.2319      2.00000
    268      -2.2222      2.00000
    269      -2.2169      2.00000
    270      -2.1923      2.00000
    271      -2.1580      2.00000
    272      -2.1505      2.00000
    273      -2.1116      2.00000
    274      -2.0741      2.00000
    275      -2.0017      2.00000
    276      -1.9892      2.00000
    277      -1.6475      2.00000
    278      -1.5665      2.00000
    279      -1.2718      2.00000
    280      -1.2337      2.00000
    281      -1.0995      2.00000
    282      -1.0625      2.00000
    283      -1.0594      2.00000
    284      -1.0020      2.00000
    285      -0.9165      2.00000
    286      -0.8917      2.00000
    287      -0.8762      2.00000
    288      -0.8231      2.00000
    289      -0.8125      2.00000
    290      -0.7772      2.00000
    291      -0.7721      2.00000
    292      -0.7654      2.00000
    293      -0.7486      2.00000
    294      -0.7141      2.00000
    295      -0.7060      2.00000
    296      -0.7021      2.00000
    297      -0.6847      2.00000
    298      -0.6491      2.00000
    299      -0.6401      2.00000
    300      -0.6205      2.00000
    301      -0.5978      2.00000
    302      -0.5894      2.00000
    303      -0.5536      2.00000
    304      -0.5473      2.00000
    305      -0.5320      2.00000
    306      -0.5041      2.00000
    307      -0.4848      2.00000
    308      -0.4444      2.00000
    309      -0.4359      2.00000
    310      -0.4212      2.00000
    311      -0.3942      2.00000
    312      -0.3758      2.00000
    313      -0.3645      2.00000
    314      -0.3632      2.00000
    315      -0.3348      2.00000
    316      -0.3244      2.00000
    317      -0.3147      2.00000
    318      -0.2986      2.00000
    319      -0.2853      2.00000
    320      -0.2678      2.00000
    321      -0.2598      2.00000
    322      -0.2322      2.00000
    323      -0.2217      2.00000
    324      -0.2153      2.00000
    325      -0.2037      2.00000
    326      -0.1936      2.00000
    327      -0.1672      2.00000
    328      -0.1473      2.00000
    329      -0.1418      2.00000
    330      -0.1301      2.00000
    331      -0.1186      2.00000
    332      -0.1057      2.00000
    333      -0.0882      2.00000
    334      -0.0557      2.00000
    335      -0.0424      2.00000
    336      -0.0027      2.00000
    337       0.0020      2.00000
    338       0.0206      2.00000
    339       0.0453      2.00000
    340       0.0581      2.00000
    341       0.0644      2.00000
    342       0.0709      2.00000
    343       0.0984      2.00000
    344       0.1314      2.00000
    345       0.1731      2.00000
    346       0.1814      2.00000
    347       0.1951      2.00000
    348       0.2152      2.00000
    349       0.2301      2.00000
    350       0.2520      2.00000
    351       0.2734      2.00000
    352       0.2962      2.00000
    353       0.3343      2.00000
    354       0.3391      2.00000
    355       0.3785      2.00000
    356       0.3921      2.00000
    357       0.4100      2.00000
    358       0.4529      2.00000
    359       0.4871      2.00000
    360       0.5043      2.00000
    361       0.5175      2.00000
    362       0.5469      2.00000
    363       0.5524      2.00000
    364       0.5954      2.00000
    365       0.6615      2.00000
    366       0.6851      2.00000
    367       0.6940      2.00000
    368       0.7245      2.00000
    369       0.7423      2.00000
    370       0.7805      2.00000
    371       0.8274      2.00000
    372       0.8848      2.00000
    373       0.9089      2.00000
    374       0.9426      2.00000
    375       0.9733      2.00000
    376       1.0070      2.00000
    377       1.0509      2.00000
    378       1.0677      2.00000
    379       1.0808      2.00000
    380       1.1186      2.00000
    381       1.1341      2.00000
    382       1.1482      2.00000
    383       1.1683      2.00000
    384       1.1824      2.00000
    385       1.1884      2.00000
    386       1.1954      2.00000
    387       1.2188      2.00000
    388       1.2383      2.00000
    389       1.2507      2.00000
    390       1.2841      2.00000
    391       1.2893      2.00000
    392       1.3208      2.00000
    393       1.3278      2.00000
    394       1.3398      2.00000
    395       1.3604      2.00000
    396       1.3642      2.00000
    397       1.3805      2.00000
    398       1.3990      2.00000
    399       1.4237      2.00000
    400       1.4406      2.00000
    401       1.4470      2.00000
    402       1.4660      2.00000
    403       1.4737      2.00000
    404       1.4867      2.00000
    405       1.5070      2.00000
    406       1.5112      2.00000
    407       1.5364      2.00000
    408       1.5392      2.00000
    409       1.5605      2.00000
    410       1.5737      2.00000
    411       1.5924      2.00000
    412       1.6125      2.00000
    413       1.6251      2.00000
    414       1.6375      2.00000
    415       1.6520      2.00000
    416       1.6654      2.00000
    417       1.6822      2.00000
    418       1.7023      2.00000
    419       1.7168      2.00000
    420       1.7526      2.00000
    421       1.7869      2.00000
    422       1.7918      2.00000
    423       1.8110      2.00000
    424       1.8406      2.00000
    425       1.8620      2.00000
    426       1.8701      2.00000
    427       1.9507      2.00000
    428       1.9732      2.00000
    429       2.0317      2.00000
    430       2.0563      2.00000
    431       2.3036      2.00000
    432       2.4779      2.00000
    433       6.6208      0.00000
    434       7.6209      0.00000
    435       7.9299      0.00000
    436       7.9810      0.00000
    437       8.0410      0.00000
    438       8.1400      0.00000
    439       8.2456      0.00000
    440       8.2605      0.00000
    441       8.3740      0.00000
    442       8.4116      0.00000
    443       8.4545      0.00000
    444       8.4920      0.00000
    445       8.5164      0.00000
    446       8.5247      0.00000
    447       8.5575      0.00000
    448       8.5904      0.00000
    449       8.6168      0.00000
    450       8.6664      0.00000
    451       8.6827      0.00000
    452       8.7197      0.00000
    453       8.7424      0.00000
    454       8.7831      0.00000
    455       8.7985      0.00000
    456       8.8232      0.00000
    457       8.8600      0.00000
    458       8.8627      0.00000
    459       8.8776      0.00000
    460       8.9281      0.00000
    461       8.9449      0.00000
    462       8.9572      0.00000
    463       8.9625      0.00000
    464       8.9988      0.00000
    465       9.0098      0.00000
    466       9.0378      0.00000
    467       9.0484      0.00000
    468       9.0581      0.00000
    469       9.0905      0.00000
    470       9.1258      0.00000
    471       9.1432      0.00000
    472       9.1581      0.00000
    473       9.1700      0.00000
    474       9.1879      0.00000
    475       9.1930      0.00000
    476       9.2177      0.00000
    477       9.2263      0.00000
    478       9.2295      0.00000
    479       9.2447      0.00000
    480       9.2596      0.00000
    481       9.2781      0.00000
    482       9.2987      0.00000
    483       9.3135      0.00000
    484       9.3177      0.00000
    485       9.3474      0.00000
    486       9.3537      0.00000
    487       9.3657      0.00000
    488       9.3831      0.00000
    489       9.4115      0.00000
    490       9.4226      0.00000
    491       9.4303      0.00000
    492       9.4422      0.00000
    493       9.4594      0.00000
    494       9.4721      0.00000
    495       9.4944      0.00000
    496       9.5000      0.00000
    497       9.5254      0.00000
    498       9.5392      0.00000
    499       9.5639      0.00000
    500       9.5725      0.00000
    501       9.5826      0.00000
    502       9.5931      0.00000
    503       9.6091      0.00000
    504       9.6193      0.00000
    505       9.6260      0.00000
    506       9.6408      0.00000
    507       9.6500      0.00000
    508       9.6758      0.00000
    509       9.6877      0.00000
    510       9.7110      0.00000
    511       9.7225      0.00000
    512       9.7374      0.00000
    513       9.7530      0.00000
    514       9.7790      0.00000
    515       9.7851      0.00000
    516       9.8197      0.00000
    517       9.8408      0.00000
    518       9.8548      0.00000
    519       9.8960      0.00000
    520       9.9052      0.00000
    521       9.9393      0.00000
    522       9.9594      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.337 -15.023   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.023  18.314  -0.029   0.083   0.056   0.037  -0.105  -0.071
  0.023  -0.029  -8.515   0.026   0.020  10.235  -0.034  -0.027
 -0.065   0.083   0.026  -8.592  -0.054  -0.034  10.338   0.072
 -0.044   0.056   0.020  -0.054  -8.546  -0.027   0.072  10.278
 -0.029   0.037  10.235  -0.034  -0.027 -12.151   0.046   0.036
  0.082  -0.105  -0.034  10.338   0.072   0.046 -12.290  -0.096
  0.055  -0.071  -0.027   0.072  10.278   0.036  -0.096 -12.209
 total augmentation occupancy for first ion, spin component:           1
  2.923   0.524  -0.087   0.250   0.169  -0.038   0.110   0.074
  0.524   0.138  -0.082   0.232   0.156  -0.020   0.061   0.041
 -0.087  -0.082   2.213  -0.037  -0.045   0.263  -0.036  -0.031
  0.250   0.232  -0.037   2.380   0.114  -0.036   0.378   0.081
  0.169   0.156  -0.045   0.114   2.266  -0.031   0.081   0.308
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.110   0.061  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16911.13673-16794.27307-15827.66302    36.14751   -13.63440   -24.06244
  Hartree  5573.74862  5617.54113  6130.16666     8.75137     5.67569    -6.94873
  E(xc)   -4053.40582 -4052.80340 -4048.60476     0.20210    -0.23327    -0.07426
  Local   -1936.09768 -2073.24305 -3515.04565   -32.99246    -2.47774    24.69656
  n-local -2182.78250 -2181.97634 -2200.06891     1.47827     0.73283    -0.41642
  augment  1164.01554  1162.38246  1166.07680    -0.90874     0.54326     0.55994
  Kinetic 15133.55000 15108.18733 15077.85811   -15.61230     9.04842     6.35379
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.20509   -50.28146   -53.37729    -2.93425    -0.34521     0.10844
  in kB     -47.13845   -49.16888   -52.19621    -2.86932    -0.33758     0.10604
  external pressure =      -49.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.411E+01 0.966E+02   -.113E+03 0.536E+01 -.123E+03   0.179E+02 -.944E+01 0.266E+02   0.147E-03 -.107E-03 0.125E-02
   0.115E+03 0.279E+01 0.102E+03   -.136E+03 0.430E+01 -.129E+03   0.204E+02 -.714E+01 0.265E+02   -.333E-03 -.133E-03 -.115E-02
   0.103E+03 0.462E+00 0.925E+02   -.120E+03 0.944E+01 -.118E+03   0.172E+02 -.995E+01 0.254E+02   0.219E-03 0.103E-04 -.239E-04
   -.955E+02 -.298E+01 -.979E+02   0.112E+03 -.829E+01 0.125E+03   -.164E+02 0.113E+02 -.268E+02   0.278E-03 -.444E-04 -.474E-05
   -.101E+03 -.675E+01 -.107E+03   0.119E+03 -.297E+01 0.134E+03   -.182E+02 0.972E+01 -.269E+02   -.345E-03 0.617E-04 -.119E-02
   -.878E+02 -.213E+01 -.104E+03   0.104E+03 -.846E+01 0.132E+03   -.164E+02 0.106E+02 -.275E+02   0.178E-03 -.109E-03 0.119E-02
   -.505E+02 0.793E+02 0.969E+02   0.515E+02 -.993E+02 -.124E+03   -.102E+01 0.200E+02 0.266E+02   0.185E-04 0.162E-03 0.125E-02
   -.682E+02 0.928E+02 0.102E+03   0.722E+02 -.114E+03 -.128E+03   -.405E+01 0.211E+02 0.268E+02   -.114E-04 -.476E-03 -.121E-02
   -.537E+02 0.866E+02 0.904E+02   0.541E+02 -.107E+03 -.116E+03   -.408E+00 0.200E+02 0.252E+02   -.164E-03 0.988E-04 0.226E-04
   0.516E+02 -.788E+02 -.903E+02   -.501E+02 0.984E+02 0.116E+03   -.149E+01 -.196E+02 -.261E+02   -.915E-04 0.272E-03 0.663E-06
   0.601E+02 -.799E+02 -.107E+03   -.619E+02 0.100E+03 0.134E+03   0.176E+01 -.202E+02 -.269E+02   -.127E-03 -.448E-03 -.121E-02
   0.446E+02 -.752E+02 -.104E+03   -.437E+02 0.947E+02 0.131E+03   -.881E+00 -.196E+02 -.273E+02   -.151E-04 0.195E-03 0.122E-02
   -.422E+02 -.823E+02 0.969E+02   0.591E+02 0.926E+02 -.124E+03   -.168E+02 -.103E+02 0.268E+02   -.147E-03 -.618E-04 0.126E-02
   -.519E+02 -.903E+02 0.102E+03   0.697E+02 0.101E+03 -.129E+03   -.180E+02 -.106E+02 0.274E+02   0.335E-03 0.276E-03 -.108E-02
   -.450E+02 -.862E+02 0.951E+02   0.620E+02 0.959E+02 -.121E+03   -.170E+02 -.964E+01 0.256E+02   -.740E-04 -.154E-03 -.157E-03
   0.440E+02 0.820E+02 -.997E+02   -.613E+02 -.893E+02 0.126E+03   0.173E+02 0.739E+01 -.268E+02   -.126E-03 -.202E-03 -.307E-03
   0.418E+02 0.868E+02 -.106E+03   -.592E+02 -.968E+02 0.134E+03   0.171E+02 0.984E+01 -.275E+02   0.465E-03 0.187E-03 -.100E-02
   0.411E+02 0.764E+02 -.105E+03   -.583E+02 -.852E+02 0.133E+03   0.173E+02 0.883E+01 -.277E+02   -.171E-03 -.889E-04 0.122E-02
   -.920E+02 -.655E+01 0.976E+02   0.110E+03 -.234E+01 -.125E+03   -.176E+02 0.887E+01 0.272E+02   -.929E-04 0.101E-03 0.757E-03
   -.851E+02 -.782E+01 0.101E+03   0.101E+03 -.228E+01 -.128E+03   -.166E+02 0.102E+02 0.279E+02   0.579E-03 -.561E-03 -.201E-02
   -.936E+02 -.245E+01 0.976E+02   0.111E+03 -.710E+01 -.124E+03   -.174E+02 0.953E+01 0.262E+02   -.847E-04 0.857E-04 0.664E-03
   0.846E+02 -.121E+01 -.106E+03   -.100E+03 0.119E+02 0.133E+03   0.159E+02 -.107E+02 -.272E+02   -.187E-03 0.768E-04 0.108E-02
   0.947E+02 -.869E+01 -.825E+02   -.110E+03 0.198E+02 0.110E+03   0.153E+02 -.111E+02 -.272E+02   0.315E-03 -.514E-03 -.135E-02
   0.860E+02 0.254E+01 -.105E+03   -.102E+03 0.786E+01 0.133E+03   0.164E+02 -.104E+02 -.281E+02   -.126E-03 0.964E-04 0.433E-03
   0.542E+02 -.802E+02 0.967E+02   -.549E+02 0.101E+03 -.124E+03   0.770E+00 -.204E+02 0.271E+02   -.611E-04 -.146E-03 0.808E-03
   0.535E+02 -.723E+02 0.992E+02   -.527E+02 0.916E+02 -.126E+03   -.698E+00 -.196E+02 0.273E+02   -.698E-04 0.597E-03 -.196E-02
   0.504E+02 -.798E+02 0.975E+02   -.507E+02 0.996E+02 -.124E+03   0.261E+00 -.197E+02 0.264E+02   -.694E-04 -.155E-03 0.704E-03
   -.437E+02 0.746E+02 -.105E+03   0.422E+02 -.937E+02 0.132E+03   0.154E+01 0.192E+02 -.272E+02   -.194E-04 -.222E-03 0.108E-02
   -.444E+02 0.807E+02 -.798E+02   0.423E+02 -.100E+03 0.107E+03   0.202E+01 0.194E+02 -.267E+02   -.148E-03 0.842E-04 -.129E-02
   -.463E+02 0.740E+02 -.104E+03   0.452E+02 -.934E+02 0.133E+03   0.113E+01 0.195E+02 -.282E+02   -.392E-04 -.206E-03 0.460E-03
   0.415E+02 0.871E+02 0.968E+02   -.584E+02 -.994E+02 -.124E+03   0.168E+02 0.124E+02 0.268E+02   0.964E-04 0.151E-05 0.641E-03
   0.445E+02 0.836E+02 0.110E+03   -.618E+02 -.929E+02 -.137E+03   0.173E+02 0.899E+01 0.271E+02   -.793E-05 0.358E-04 -.876E-03
   0.452E+02 0.834E+02 0.965E+02   -.623E+02 -.937E+02 -.123E+03   0.170E+02 0.103E+02 0.261E+02   0.184E-03 0.536E-04 0.721E-03
   -.439E+02 -.743E+02 -.105E+03   0.615E+02 0.830E+02 0.131E+03   -.176E+02 -.873E+01 -.269E+02   0.211E-03 0.137E-03 0.109E-02
   -.519E+02 -.465E+02 -.880E+02   0.685E+02 0.537E+02 0.115E+03   -.166E+02 -.758E+01 -.266E+02   0.956E-04 0.622E-04 -.457E-03
   -.427E+02 -.781E+02 -.102E+03   0.603E+02 0.874E+02 0.130E+03   -.177E+02 -.926E+01 -.279E+02   0.141E-03 0.818E-04 0.395E-03
   -.657E+02 -.235E+02 -.561E+01   0.914E+02 0.426E+02 0.604E+01   -.258E+02 -.191E+02 -.463E+00   -.278E-04 -.382E-04 0.929E-03
   -.664E+02 -.233E+02 0.924E+01   0.911E+02 0.443E+02 -.917E+01   -.246E+02 -.209E+02 0.420E-01   -.447E-03 -.543E-04 -.999E-03
   -.646E+02 -.232E+02 -.431E+01   0.905E+02 0.422E+02 0.497E+01   -.259E+02 -.190E+02 -.701E+00   -.337E-04 0.571E-04 0.414E-04
   0.651E+02 0.239E+02 -.204E+01   -.912E+02 -.427E+02 0.203E+01   0.261E+02 0.188E+02 -.327E-01   0.433E-04 0.129E-03 0.133E-03
   0.711E+02 0.250E+02 0.840E+01   -.974E+02 -.444E+02 -.961E+01   0.263E+02 0.193E+02 0.131E+01   -.272E-03 0.397E-04 -.893E-03
   0.631E+02 0.241E+02 -.246E+01   -.889E+02 -.433E+02 0.267E+01   0.258E+02 0.192E+02 -.243E+00   -.326E-04 -.580E-05 0.662E-03
   0.524E+02 -.414E+02 -.559E+01   -.819E+02 0.542E+02 0.586E+01   0.294E+02 -.128E+02 -.303E+00   0.645E-04 0.108E-04 0.918E-03
   0.579E+02 -.304E+02 0.765E+01   -.882E+02 0.418E+02 -.789E+01   0.303E+02 -.114E+02 0.296E+00   0.381E-03 0.330E-03 -.794E-03
   0.519E+02 -.451E+02 -.210E+01   -.813E+02 0.581E+02 0.244E+01   0.294E+02 -.130E+02 -.368E+00   0.889E-04 -.266E-04 -.583E-04
   -.528E+02 0.488E+02 -.332E+01   0.820E+02 -.617E+02 0.330E+01   -.292E+02 0.128E+02 -.103E-01   0.282E-04 -.768E-04 0.387E-04
   -.540E+02 0.357E+02 0.693E+01   0.842E+02 -.481E+02 -.757E+01   -.303E+02 0.125E+02 0.707E+00   0.511E-03 0.115E-03 -.710E-03
   -.525E+02 0.433E+02 -.286E+01   0.820E+02 -.560E+02 0.302E+01   -.295E+02 0.127E+02 -.196E+00   0.349E-04 0.144E-04 0.666E-03
   0.111E+02 0.661E+02 -.142E+01   -.743E+01 -.980E+02 0.128E+01   -.369E+01 0.319E+02 0.101E+00   -.323E-04 0.506E-04 0.933E-03
   -.860E+01 0.596E+02 0.141E+02   0.150E+02 -.909E+02 -.145E+02   -.641E+01 0.313E+02 0.446E+00   -.200E-03 0.116E-03 -.843E-03
   0.113E+02 0.678E+02 -.307E+01   -.770E+01 -.996E+02 0.336E+01   -.364E+01 0.318E+02 -.330E+00   0.709E-04 0.169E-04 0.921E-05
   -.904E+01 -.693E+02 -.105E+02   0.556E+01 0.101E+03 0.111E+02   0.346E+01 -.319E+02 -.716E+00   0.897E-04 -.102E-03 0.131E-03
   -.991E+01 -.693E+02 0.109E+01   0.598E+01 0.102E+03 -.122E+01   0.385E+01 -.323E+02 0.215E+00   -.145E-03 -.303E-04 -.835E-03
   -.105E+02 -.667E+02 -.488E+01   0.672E+01 0.987E+02 0.538E+01   0.378E+01 -.319E+02 -.537E+00   -.151E-05 0.137E-04 0.682E-03
   -.859E+02 0.128E+02 -.541E+00   0.114E+03 0.195E+01 -.303E+00   -.285E+02 -.148E+02 0.801E+00   -.674E-05 -.407E-04 0.971E-03
   -.800E+02 0.159E+01 0.320E+02   0.108E+03 0.140E+02 -.358E+02   -.274E+02 -.156E+02 0.395E+01   0.114E-03 -.118E-03 -.922E-03
   -.854E+02 0.109E+02 0.374E+00   0.114E+03 0.410E+01 -.959E+00   -.285E+02 -.150E+02 0.530E+00   -.420E-05 0.264E-04 -.175E-04
   0.857E+02 -.176E+02 -.137E+01   -.114E+03 0.287E+01 0.603E+00   0.286E+02 0.147E+02 0.716E+00   0.111E-04 0.874E-04 0.195E-03
   0.699E+02 -.996E+00 -.850E+01   -.969E+02 -.150E+02 0.964E+01   0.272E+02 0.159E+02 -.974E+00   0.191E-03 0.622E-04 -.993E-03
   0.857E+02 -.135E+02 -.913E-01   -.114E+03 -.134E+01 -.279E+00   0.284E+02 0.148E+02 0.329E+00   0.244E-04 0.250E-05 0.727E-03
   0.324E+02 -.803E+02 0.126E+01   -.594E+02 0.975E+02 -.225E+01   0.271E+02 -.173E+02 0.942E+00   0.248E-04 0.213E-04 0.970E-03
   0.433E+02 -.668E+02 0.158E+02   -.708E+02 0.826E+02 -.184E+02   0.275E+02 -.157E+02 0.262E+01   -.732E-04 0.182E-03 -.903E-03
   0.329E+02 -.804E+02 0.318E+01   -.601E+02 0.977E+02 -.405E+01   0.273E+02 -.173E+02 0.813E+00   -.121E-03 0.431E-04 -.356E-04
   -.330E+02 0.863E+02 -.758E+00   0.602E+02 -.104E+03 0.256E-01   -.272E+02 0.176E+02 0.689E+00   -.183E-03 0.525E-04 0.158E-03
   -.391E+02 0.650E+02 -.404E+01   0.667E+02 -.804E+02 0.511E+01   -.276E+02 0.155E+02 -.914E+00   -.314E-03 0.229E-03 -.901E-03
   -.313E+02 0.812E+02 -.293E+01   0.584E+02 -.984E+02 0.290E+01   -.271E+02 0.172E+02 -.902E-02   -.186E-04 0.206E-04 0.745E-03
   0.554E+02 0.680E+02 -.513E+01   -.568E+02 -.100E+03 0.491E+01   0.147E+01 0.321E+02 0.181E+00   -.911E-05 0.442E-04 0.960E-03
   0.463E+02 0.722E+02 0.190E+01   -.464E+02 -.104E+03 -.770E+00   -.512E-01 0.313E+02 -.121E+01   0.238E-03 0.358E-03 -.939E-03
   0.531E+02 0.685E+02 0.735E+00   -.544E+02 -.101E+03 -.104E+01   0.132E+01 0.323E+02 0.271E+00   0.581E-04 0.989E-04 -.489E-04
   -.550E+02 -.667E+02 0.959E+01   0.564E+02 0.988E+02 -.119E+02   -.146E+01 -.321E+02 0.227E+01   0.631E-04 0.942E-04 0.118E-03
   -.444E+02 -.581E+02 0.506E+01   0.447E+02 0.899E+02 -.541E+01   -.512E+00 -.320E+02 0.388E+00   0.300E-03 0.578E-03 -.901E-03
   -.542E+02 -.678E+02 0.958E+00   0.556E+02 0.999E+02 -.158E+01   -.138E+01 -.320E+02 0.581E+00   0.203E-04 0.111E-05 0.708E-03
   -.260E+00 0.751E-01 0.257E+02   0.260E+00 0.117E+00 -.586E+02   0.129E-02 -.191E+00 0.328E+02   0.361E-05 -.187E-04 0.968E-03
   -.447E+02 -.889E+02 0.302E+02   0.545E+02 0.116E+03 -.363E+02   -.994E+01 -.275E+02 0.560E+01   0.410E-04 0.177E-04 -.121E-02
   0.325E+00 0.347E+00 0.380E+02   -.428E+00 -.316E+00 -.705E+02   0.104E+00 -.243E-01 0.323E+02   -.224E-04 -.846E-04 0.219E-03
   0.224E+00 -.142E+01 0.106E+02   -.294E+00 0.211E+01 -.434E+02   0.777E-01 -.667E+00 0.327E+02   -.790E-05 -.760E-04 0.345E-03
   0.998E+01 0.174E+02 -.354E+01   -.278E+02 -.475E+02 -.134E+02   0.178E+02 0.301E+02 0.169E+02   -.611E-04 -.227E-03 -.499E-03
   -.743E-01 0.222E+00 0.297E+02   0.235E-01 -.214E+00 -.626E+02   0.508E-01 -.733E-02 0.328E+02   -.589E-05 -.200E-04 0.743E-03
   0.105E+03 0.449E+02 -.653E+01   -.104E+03 -.458E+02 0.663E+01   -.193E+01 0.828E+00 -.208E-01   -.267E-04 -.271E-04 0.130E-02
   0.121E+03 0.942E+02 0.111E+02   -.118E+03 -.940E+02 -.118E+02   -.275E+01 -.728E+00 0.746E+00   0.637E-04 -.100E-03 -.186E-02
   0.111E+03 0.494E+02 0.150E+02   -.108E+03 -.501E+02 -.140E+02   -.206E+01 0.731E+00 -.947E+00   0.135E-03 -.163E-03 0.200E-03
   -.110E+03 -.501E+02 -.120E+02   0.108E+03 0.509E+02 0.118E+02   0.187E+01 -.843E+00 0.241E+00   0.132E-03 -.798E-05 0.285E-03
   -.110E+03 -.450E+02 -.229E+00   0.107E+03 0.436E+02 -.138E+00   0.304E+01 0.104E+01 -.469E-02   -.322E-04 -.395E-04 -.192E-02
   -.108E+03 -.494E+02 0.507E+01   0.106E+03 0.501E+02 -.451E+01   0.197E+01 -.725E+00 -.484E+00   0.124E-04 0.217E-04 0.944E-03
   -.953E+02 0.698E+02 -.433E+01   0.950E+02 -.677E+02 0.445E+01   0.319E+00 -.213E+01 -.477E-01   0.141E-04 -.992E-05 0.132E-02
   -.106E+03 0.395E+02 0.291E+02   0.107E+03 -.380E+02 -.292E+02   -.287E+00 -.151E+01 0.154E+00   -.199E-03 -.343E-03 -.120E-02
   -.976E+02 0.722E+02 0.134E+02   0.973E+02 -.702E+02 -.124E+02   0.318E+00 -.208E+01 -.877E+00   0.106E-03 0.307E-04 0.171E-03
   0.924E+02 -.754E+02 -.148E+02   -.923E+02 0.733E+02 0.146E+02   -.110E+00 0.209E+01 0.334E+00   0.199E-04 -.142E-04 0.295E-03
   0.119E+03 -.790E+02 0.765E+01   -.115E+03 0.760E+02 -.770E+01   -.394E+01 0.276E+01 -.112E+00   -.195E-03 -.184E-03 -.164E-02
   0.956E+02 -.691E+02 0.379E+01   -.953E+02 0.670E+02 -.322E+01   -.314E+00 0.207E+01 -.491E+00   -.281E-04 -.193E-04 0.988E-03
   -.111E+02 -.118E+03 -.302E+01   0.950E+01 0.117E+03 0.320E+01   0.162E+01 0.135E+01 -.106E+00   -.265E-04 0.795E-05 0.131E-02
   0.383E+02 -.117E+03 0.245E+02   -.391E+02 0.116E+03 -.249E+02   0.321E+00 0.123E+01 0.338E+00   0.785E-06 -.654E-04 -.112E-02
   -.102E+02 -.119E+03 0.127E+02   0.859E+01 0.118E+03 -.118E+02   0.164E+01 0.136E+01 -.809E+00   -.275E-03 -.322E-04 0.139E-03
   0.103E+02 0.116E+03 -.214E+02   -.864E+01 -.115E+03 0.209E+02   -.168E+01 -.115E+01 0.540E+00   -.216E-03 -.121E-03 0.256E-03
   -.269E+01 0.130E+03 0.720E+01   0.155E+01 -.125E+03 -.737E+01   0.517E+00 -.405E+01 0.417E-01   -.205E-04 -.341E-03 -.150E-02
   0.120E+02 0.118E+03 0.475E+01   -.104E+02 -.116E+03 -.413E+01   -.165E+01 -.131E+01 -.536E+00   0.222E-04 -.491E-04 0.101E-02
   0.759E+00 0.956E+00 -.594E+02   -.412E+00 -.961E+00 0.588E+02   -.341E+00 0.299E-01 0.607E+00   -.132E-03 0.277E-03 -.934E-03
   -.406E+01 0.422E+01 -.471E+02   0.397E+01 -.421E+01 0.480E+02   0.131E+00 -.252E-01 -.757E+00   0.195E-03 0.135E-03 -.831E-03
   0.122E+01 0.151E+01 -.584E+02   -.117E+01 -.149E+01 0.588E+02   -.505E-01 -.238E-01 -.315E+00   0.135E-04 0.661E-05 0.140E-02
   0.466E+01 0.122E+02 0.398E+02   -.449E+01 -.120E+02 -.404E+02   -.194E+00 -.203E+00 0.623E+00   0.198E-03 0.332E-05 -.775E-03
   0.111E+01 -.489E+01 0.575E+02   -.129E+01 0.490E+01 -.570E+02   0.128E+00 0.383E-01 -.460E+00   -.101E-03 0.118E-03 -.102E-02
   -.286E+00 -.176E+00 0.464E+02   0.311E+00 0.173E+00 -.463E+02   -.255E-01 0.612E-02 -.491E-01   0.118E-05 0.924E-05 0.140E-02
   0.545E+01 0.180E+01 -.702E+02   -.531E+01 -.179E+01 0.701E+02   -.143E+00 -.132E-01 0.188E+00   0.394E-04 0.261E-04 0.103E-02
   0.441E+01 -.137E+02 -.296E+02   -.465E+01 0.136E+02 0.291E+02   0.189E+00 0.172E+00 0.205E+00   0.130E-03 0.148E-03 -.155E-02
   0.515E+00 0.161E+01 -.436E+02   -.535E+00 -.158E+01 0.446E+02   0.128E-01 -.249E-01 -.913E+00   -.190E-04 0.346E-04 0.664E-03
   -.565E+01 0.180E+01 0.384E+02   0.563E+01 -.181E+01 -.388E+02   0.186E-01 0.162E-01 0.439E+00   -.206E-04 0.347E-04 0.106E-02
   -.110E+02 0.158E+02 0.618E+02   0.110E+02 -.154E+02 -.628E+02   0.663E-01 -.348E+00 0.773E+00   0.101E-03 0.508E-03 -.157E-02
   -.136E+01 -.169E+01 0.598E+02   0.136E+01 0.166E+01 -.591E+02   0.102E-01 0.310E-01 -.619E+00   0.571E-04 0.652E-04 0.638E-03
   0.104E+02 0.407E+02 -.328E+01   -.114E+02 -.399E+02 0.342E+01   0.949E+00 -.714E+00 0.113E+00   -.282E-04 0.177E-04 0.106E-02
   0.167E+02 0.294E+02 0.158E+02   -.176E+02 -.286E+02 -.159E+02   0.947E+00 -.828E+00 -.308E+00   -.163E-04 -.173E-03 -.106E-02
   0.987E+01 0.405E+02 -.121E+01   -.109E+02 -.398E+02 0.205E+01   0.885E+00 -.732E+00 -.720E+00   0.834E-05 0.542E-04 0.167E-03
   -.840E+01 -.441E+02 -.311E+01   0.947E+01 0.432E+02 0.324E+01   -.103E+01 0.835E+00 0.122E+00   0.589E-04 -.573E-05 0.360E-03
   -.151E+02 -.410E+02 0.216E+00   0.170E+02 0.403E+02 -.821E+00   -.118E+01 0.369E+00 -.195E+00   0.112E-03 -.141E-03 -.131E-02
   -.962E+01 -.415E+02 -.169E+01   0.106E+02 0.408E+02 0.207E+01   -.970E+00 0.706E+00 -.135E+00   0.224E-04 -.136E-04 0.830E-03
   -.408E+02 -.127E+02 -.264E+01   0.406E+02 0.114E+02 0.277E+01   0.167E+00 0.124E+01 0.109E+00   -.151E-04 -.234E-04 0.106E-02
   -.426E+02 0.162E+01 0.130E+02   0.423E+02 -.276E+01 -.133E+02   0.162E+00 0.104E+01 -.123E+00   -.182E-03 -.122E-03 -.109E-02
   -.405E+02 -.116E+02 -.745E+00   0.403E+02 0.104E+02 0.159E+01   0.183E+00 0.105E+01 -.687E+00   -.993E-04 -.169E-04 0.197E-03
   0.440E+02 0.134E+02 -.388E+00   -.437E+02 -.122E+02 0.423E+00   -.302E+00 -.115E+01 0.220E+00   -.590E-04 0.713E-04 0.367E-03
   0.437E+02 0.127E+02 0.159E+01   -.440E+02 -.109E+02 -.190E+01   0.169E+00 -.132E+01 -.368E+00   -.210E-03 0.107E-03 -.127E-02
   0.411E+02 0.120E+02 -.236E+01   -.410E+02 -.108E+02 0.270E+01   -.119E+00 -.117E+01 -.981E-01   -.205E-04 0.201E-04 0.852E-03
   0.317E+02 -.279E+02 -.440E+01   -.305E+02 0.284E+02 0.455E+01   -.111E+01 -.466E+00 0.104E+00   0.474E-04 0.340E-04 0.106E-02
   0.214E+02 -.254E+02 0.132E+02   -.206E+02 0.256E+02 -.136E+02   -.711E+00 -.448E+00 0.940E-01   0.300E-03 0.309E-03 -.765E-03
   0.311E+02 -.303E+02 -.105E+01   -.299E+02 0.307E+02 0.167E+01   -.109E+01 -.364E+00 -.571E+00   0.881E-04 0.158E-04 0.830E-04
   -.311E+02 0.314E+02 -.766E+00   0.299E+02 -.319E+02 0.585E+00   0.121E+01 0.468E+00 0.297E+00   0.422E-04 -.942E-05 0.176E-03
   -.314E+02 0.238E+02 0.609E+01   0.305E+02 -.252E+02 -.566E+01   0.114E+01 0.127E+01 -.554E+00   0.363E-03 0.255E-03 -.864E-03
   -.310E+02 0.296E+02 -.195E+01   0.299E+02 -.300E+02 0.241E+01   0.110E+01 0.479E+00 -.199E+00   0.479E-05 0.419E-05 0.850E-03
   0.145E+00 0.618E+00 -.814E+02   -.157E+00 -.802E+00 0.895E+02   -.569E-02 0.154E+00 -.794E+01   -.459E-06 -.155E-04 -.120E-04
   -.398E+01 -.616E+01 -.777E+02   0.482E+01 0.754E+01 0.856E+02   -.422E+00 -.673E+00 -.801E+01   -.104E-04 -.318E-04 -.114E-03
   -.144E+00 -.309E-01 -.759E+02   0.157E+00 0.329E-01 0.838E+02   -.125E-01 -.341E-02 -.790E+01   -.621E-06 -.265E-05 0.164E-03
   -.328E-01 0.378E+00 -.757E+02   0.266E-01 -.421E+00 0.837E+02   0.434E-02 0.404E-01 -.791E+01   -.474E-06 -.525E-05 0.140E-03
   -.224E+02 -.346E+02 0.480E+02   0.246E+02 0.387E+02 -.530E+02   -.264E+01 -.458E+01 0.512E+01   -.374E-05 -.347E-04 -.128E-03
   -.161E+00 0.205E+00 -.748E+02   0.178E+00 -.236E+00 0.827E+02   -.160E-01 0.298E-01 -.788E+01   -.259E-05 -.955E-05 0.596E-04
   0.121E+02 0.274E+02 -.158E+02   -.139E+02 -.321E+02 0.176E+02   0.213E+01 0.595E+01 -.185E+01   -.419E-04 -.116E-03 -.126E-03
 -----------------------------------------------------------------------------------------------
   -.142E+01 -.230E+01 -.112E+03   0.163E-12 -.284E-12 -.782E-13   0.141E+01 0.230E+01 0.112E+03   0.144E-02 0.102E-02 0.575E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84432      0.70270      0.42637        -0.046316      0.029792     -0.120136
      2.62837      0.62899      7.39986         0.213019     -0.053970      0.309865
      2.82430      0.69033     14.24557        -0.007701     -0.042166     -0.051628
      1.87543      7.54861      6.39855        -0.070115      0.027725     -0.150244
      1.94961      7.57129     13.26752         0.124310      0.002062      0.203308
      1.88594      7.55510     20.20851        -0.066246      0.046036     -0.157072
      7.57708      2.12641      0.43767        -0.002458     -0.053860     -0.117365
      7.71177      2.03684      7.41042        -0.046158      0.257848      0.349452
      7.54298      2.10735     14.25943         0.011850     -0.005076     -0.048621
     -2.62529      6.11922      6.35643         0.000106     -0.078798     -0.127604
     -2.82582      6.17546     13.24278        -0.022763      0.115390      0.197785
     -2.69887      6.14188     20.19776        -0.009812     -0.083970     -0.159598
      3.95334      5.47737      0.42106         0.047551      0.018022     -0.122332
      3.99600      5.51472      7.31423        -0.214835     -0.218210      0.397045
      3.94705      5.44454     14.25730        -0.015849      0.036073     -0.087711
      0.85022      2.97899      6.42471         0.017628      0.013025     -0.069358
      0.81881      2.79988     13.27044        -0.192141     -0.209233      0.333180
      0.83340      2.88908     20.21079         0.075363      0.035325     -0.164546
      1.95267      7.63945      3.89688         0.029490     -0.024007     -0.115640
      1.81836      7.53678     10.76961        -0.405804      0.142986      0.648736
      1.93618      7.60156     17.70705         0.039217     -0.031182     -0.113744
      2.93439      0.75127      2.92899         0.065877     -0.049524     -0.165677
      2.90596      0.75449      9.88683         0.086855      0.028117      0.149329
      2.89531      0.71580     16.74709         0.040246     -0.033191     -0.116859
     -2.72550      6.16703      3.85901         0.008231      0.041991     -0.116948
     -2.66721      6.11965     10.75728         0.094425     -0.337769      0.555398
     -2.74524      6.15054     17.69565         0.012280      0.050971     -0.115854
      7.46677      2.17022      2.93775         0.010228      0.080100     -0.160019
      7.43398      2.16587      9.89808        -0.093821      0.090332      0.135719
      7.45843      2.15831     16.76027         0.009751      0.054059     -0.133083
      0.85094      2.74766      3.92393        -0.040592     -0.021868     -0.079553
      0.80526      2.79354     10.80622        -0.109570     -0.303055      0.093225
      0.82926      2.80960     17.70852        -0.052657     -0.025440     -0.108579
      3.97862      5.42025      2.92206        -0.081610     -0.032899     -0.159278
      3.95103      5.54363      9.83138        -0.003507     -0.376652      0.191933
      3.95749      5.40145     16.75861        -0.055025     -0.024170     -0.112421
     -0.82624      4.03909      1.68916         0.009358      0.011236     -0.032168
     -0.84637      4.04758      8.64513         0.122418      0.017122      0.111546
     -0.84434      4.02090     15.49855         0.014201      0.014999     -0.041183
      5.65010      4.26753      5.11039         0.003229     -0.008718     -0.041077
      5.61025      4.24227     11.99155         0.067034     -0.104736      0.103531
      5.63168      4.25156     18.94758        -0.004653     -0.009361     -0.036308
      1.72651      5.54951      1.68170        -0.016974      0.001649     -0.037368
      1.72346      5.56656      8.56206         0.005666      0.019957      0.050109
      1.71227      5.52769     15.50259        -0.038394      0.004764     -0.024463
      3.08096      2.76469      5.16091        -0.016087      0.002638     -0.029501
      3.06483      2.74813     12.02816        -0.081729      0.082497      0.071041
      3.07064      2.75757     18.94357         0.009202     -0.003345     -0.035643
     -0.84778      7.01477      1.66012         0.005142     -0.014864     -0.033921
     -0.89075      7.01253      8.59458        -0.045208      0.023066      0.080301
     -0.87853      6.98693     15.47694         0.001693      0.000944     -0.042125
      5.67234      1.31749      5.17434        -0.012166      0.022028     -0.037847
      5.62496      1.27086     12.05849        -0.085202      0.142633      0.086348
      5.64492      1.29055     18.95918        -0.003620      0.007724     -0.034357
      5.04229      1.05197      1.61512         0.004604      0.000743     -0.042156
      4.91270      1.07188      8.44121         0.154604      0.009641      0.067340
      5.01868      1.02438     15.44294        -0.025899     -0.012923     -0.054874
     -0.24095      7.28561      5.09719        -0.024912     -0.011788     -0.047004
     -0.26968      7.23456     12.11701         0.140102     -0.092718      0.167848
     -0.24346      7.25138     18.91688        -0.004718      0.000935     -0.040376
      6.16524      3.85333      1.61826        -0.002337      0.003211     -0.043628
      6.18000      3.77424      8.47815        -0.039205      0.112464      0.059234
      6.14799      3.84286     15.44011         0.040018     -0.024346     -0.053724
     -1.34082      4.42717      5.05826         0.031231     -0.017923     -0.042657
     -1.38146      4.44034     12.09949         0.036912      0.088985      0.149957
     -1.36267      4.44367     18.92385         0.001780     -0.005077     -0.040746
      3.16270      3.42251      1.64733        -0.002601     -0.007493     -0.042254
      3.20892      3.49239      8.61606        -0.151121     -0.213273     -0.082791
      3.14600      3.39829     15.47581         0.002893      0.008920     -0.032976
      1.63912      4.88711      5.03069        -0.008422      0.001212     -0.033295
      1.60743      4.85778     12.03242        -0.138410     -0.312944      0.043117
      1.62520      4.87774     18.90602        -0.000302      0.000454     -0.044972
      0.01453      0.01521      1.90929         0.001005      0.001578     -0.098884
      4.63535      8.03799      9.28906        -0.069942     -0.330377     -0.407311
      4.76785      8.27111     15.73080         0.001265      0.006233     -0.186759
      0.01864      0.00845      5.34705         0.007531      0.016884     -0.144006
      9.51243     -0.02368     12.12120        -0.038445     -0.028444     -0.052910
      0.00669      0.01002     19.17219        -0.000055      0.000538     -0.097712
      1.20370      2.08672      1.65687         0.003630     -0.001931      0.083627
      1.21953      2.19764      8.57008        -0.251574     -0.491712      0.006431
      1.19393      2.07111     15.52715         0.021359      0.039105      0.089515
      3.59099      6.23070      5.07367        -0.003932      0.018220      0.084761
      3.53314      6.12973     12.07289        -0.182252     -0.325648     -0.373930
      3.58288      6.21035     18.95011        -0.000172     -0.001623      0.074337
      7.17425      0.01720      1.65087         0.000392      0.002201      0.080579
      7.03217      0.01077      8.57912         0.625935     -0.038283      0.025355
      7.14987      0.00449     15.52084        -0.016152     -0.026172      0.077366
      2.39162      0.02007      5.07583        -0.010002     -0.015196      0.065708
      2.51092     -0.02685     12.04752         0.665882     -0.165106     -0.167429
      2.39952      0.00867     18.94921        -0.000879     -0.002073      0.081633
     -3.56961      6.21668      1.63828        -0.005958     -0.002863      0.078369
     -3.35227      6.12417      8.52210        -0.462920      0.464092     -0.004153
      5.97276      6.20033     15.51213        -0.015698     -0.025728      0.075742
     -1.18151      2.06558      5.09387         0.002648     -0.011362      0.063967
      8.24591      2.17939     12.06018        -0.623242      0.483148     -0.131524
     -1.19048      2.08212     18.95486         0.001464     -0.000902      0.082404
      0.03153      5.51966      6.80434         0.005698      0.025389     -0.002035
      0.00447      5.49592     13.81781         0.041272     -0.008635      0.079032
      0.01836      5.52273     20.67689         0.000624     -0.001819      0.077899
      4.77096      2.84615      6.78905        -0.023375      0.022881      0.039125
      4.75989      2.76803     13.76472        -0.048066      0.043924      0.020674
      4.77481      2.78064     20.65335        -0.001011      0.003561      0.072828
      4.80210      2.76328      3.37284        -0.002482     -0.001306      0.077133
      4.79690      2.70083     10.29696        -0.055355      0.088330     -0.298136
      4.78807      2.75566     17.24198        -0.007023      0.008862      0.063174
      0.00230      5.56224      3.34916         0.002961      0.004589      0.062941
     -0.00422      5.56100     10.31570         0.023034      0.085166     -0.276799
     -0.00908      5.52420     17.22578         0.007946      0.001762      0.068698
      3.68895      0.27274      1.65396        -0.033269      0.029910      0.247423
      3.58283      0.26479      8.57650         0.018531      0.013821     -0.362764
      3.66435      0.24764     15.48474        -0.099657      0.048535      0.111309
      1.11774      8.05531      5.13528         0.040666     -0.034722      0.245054
      1.08104      8.01700     12.06527         0.650207     -0.320283     -0.801381
      1.10913      8.03242     18.94960         0.029538     -0.026393      0.247707
      7.51596      3.06987      1.66737        -0.011859     -0.041353      0.241258
      7.54444      3.02134      8.60580        -0.118195     -0.100851     -0.438154
      7.49572      3.05644     15.49628        -0.012482     -0.092895      0.155836
     -2.68335      5.22187      5.08476        -0.000139      0.051125      0.255414
     -2.73704      5.21365     12.03222        -0.155129      0.530123     -0.679050
     -2.71553      5.22475     18.94304         0.002871      0.042148      0.248269
      3.16904      4.98430      1.66599         0.049882      0.020951      0.256542
      3.18810      5.05629      8.56447         0.070874     -0.231816     -0.289045
      3.15346      4.95893     15.50972         0.118965      0.078457      0.043485
      1.63544      3.32806      5.12487         0.030420      0.012256      0.116057
      1.61507      3.29176     12.03944         0.217073     -0.046886     -0.124742
      1.62528      3.31577     18.94307        -0.036369     -0.009465      0.257349
     -4.75641      8.26201      6.32255        -0.017698     -0.030567      0.170918
      0.03886      0.10432     13.09396         0.421728      0.701208     -0.117453
      0.00826      0.01020     20.14969        -0.000249     -0.001440      0.062917
      0.01404      0.00989      2.88610        -0.001824     -0.002854      0.071325
      0.35166      0.64667     11.48197        -0.424078     -0.442935      0.124044
      4.76998      8.26761     16.70933         0.000983     -0.000515      0.035868
      4.31200      7.11443      9.56278         0.367525      1.214033     -0.021961
 -----------------------------------------------------------------------------------
    total drift:                               -0.001819      0.002196     -0.003507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.36330230 eV

  energy  without entropy=     -940.36330230  energy(sigma->0) =     -940.36330230
 
 d Force = 0.6641382E+00[-0.240E+00, 0.157E+01]  d Energy = 0.6381676E+00 0.260E-01
 d Force = 0.1197636E+02[ 0.748E+01, 0.165E+02]  d Ewald  = 0.1193304E+02 0.433E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.20509     -2.93425      0.10844
     -2.93425    -50.28146     -0.34521
      0.10844     -0.34521    -53.37729
  FORCES: max atom, RMS     1.268634    0.303848
  FORCE total and by dimension    3.504145    1.214033
  Stress total and by dimension   87.855405   53.377291
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.592E+00   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2293
 eigenvalue spectrum of G is  0.2293


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.46 KBytes
  max/ min on nodes  :       5761.46       4791.16

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   19.94: real time   20.04


----------------------------------------- Iteration    4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1261869E+00  (-0.3392241E+01)
 number of electron     864.0000004 magnetization 
 augmentation part      122.9151428 magnetization 

 Broyden mixing:
  rms(total) = 0.27637E+00    rms(broyden)= 0.27613E+00
  rms(prec ) = 0.28028E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17328.70438410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75008517
  PAW double counting   =    101636.33771878  -101632.69976354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8044.92056258
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.48948834 eV

  energy without entropy =     -940.48948834  energy(sigma->0) =     -940.48948834


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1170089E+00  (-0.1535454E+00)
 number of electron     864.0000004 magnetization 
 augmentation part      122.9014906 magnetization 

 Broyden mixing:
  rms(total) = 0.91417E-01    rms(broyden)= 0.91273E-01
  rms(prec ) = 0.96134E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1530
  1.1530

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17330.23552320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84524321
  PAW double counting   =    101831.59305047  -101828.06805440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8043.48863129
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.60649728 eV

  energy without entropy =     -940.60649728  energy(sigma->0) =     -940.60649728


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4613
 total energy-change (2. order) : 0.1655365E-01  (-0.5297251E-02)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8947832 magnetization 

 Broyden mixing:
  rms(total) = 0.47846E-01    rms(broyden)= 0.47810E-01
  rms(prec ) = 0.51105E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5849
  1.0138  2.1559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17331.39496351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90284326
  PAW double counting   =    101865.01613500  -101861.53713002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8042.32424628
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58994364 eV

  energy without entropy =     -940.58994364  energy(sigma->0) =     -940.58994364


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  4535
 total energy-change (2. order) : 0.4637922E-02  (-0.2352919E-02)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8901096 magnetization 

 Broyden mixing:
  rms(total) = 0.12561E-01    rms(broyden)= 0.12534E-01
  rms(prec ) = 0.14183E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4501
  2.2758  1.0373  1.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.02241284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92068670
  PAW double counting   =    101892.12707922  -101888.65917034
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.69890637
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58530571 eV

  energy without entropy =     -940.58530571  energy(sigma->0) =     -940.58530571


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  7001
 total energy-change (2. order) : 0.5592594E-03  (-0.3070267E-03)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8873649 magnetization 

 Broyden mixing:
  rms(total) = 0.65514E-02    rms(broyden)= 0.65444E-02
  rms(prec ) = 0.74291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4275
  2.5020  0.9907  1.1086  1.1086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.06446276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91984789
  PAW double counting   =    101898.31857690  -101894.82118866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.68493774
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58474646 eV

  energy without entropy =     -940.58474646  energy(sigma->0) =     -940.58474646


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  7142
 total energy-change (2. order) : 0.8747554E-04  (-0.6522897E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8858872 magnetization 

 Broyden mixing:
  rms(total) = 0.33328E-02    rms(broyden)= 0.33310E-02
  rms(prec ) = 0.38807E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5352
  2.6202  1.9982  1.0347  1.0113  1.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.15604809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92360876
  PAW double counting   =    101901.86364318  -101898.33301821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.63026253
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58465898 eV

  energy without entropy =     -940.58465898  energy(sigma->0) =     -940.58465898


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.62

 eigenvalue-minimisations  :  6976
 total energy-change (2. order) : 0.2531397E-04  (-0.3206399E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8852853 magnetization 

 Broyden mixing:
  rms(total) = 0.11974E-02    rms(broyden)= 0.11960E-02
  rms(prec ) = 0.14520E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5565
  2.8946  2.1757  1.1502  1.1502  0.9840  0.9840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.20502243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92500653
  PAW double counting   =    101901.82682629  -101898.26268847
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.61617349
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58463367 eV

  energy without entropy =     -940.58463367  energy(sigma->0) =     -940.58463367


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.26: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  7275
 total energy-change (2. order) :-0.4422618E-05  (-0.1264955E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8850780 magnetization 

 Broyden mixing:
  rms(total) = 0.59856E-03    rms(broyden)= 0.59769E-03
  rms(prec ) = 0.68407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6362
  3.3953  2.3010  1.6835  1.0642  1.0642  1.0468  0.8986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.23636755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92590091
  PAW double counting   =    101900.66351714  -101897.09125643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.59385007
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58463809 eV

  energy without entropy =     -940.58463809  energy(sigma->0) =     -940.58463809


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  7002
 total energy-change (2. order) :-0.4058791E-05  (-0.5097750E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8850259 magnetization 

 Broyden mixing:
  rms(total) = 0.26834E-03    rms(broyden)= 0.26784E-03
  rms(prec ) = 0.28401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5885
  3.4375  2.4409  1.8312  1.0761  1.0761  0.9991  0.9236  0.9236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.25568922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92653959
  PAW double counting   =    101899.85216575  -101896.27680581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57827038
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58464215 eV

  energy without entropy =     -940.58464215  energy(sigma->0) =     -940.58464215


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4234
 total energy-change (2. order) :-0.1329201E-05  (-0.1463307E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8849946 magnetization 

 Broyden mixing:
  rms(total) = 0.17871E-03    rms(broyden)= 0.17857E-03
  rms(prec ) = 0.18717E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6192
  3.6397  2.2408  2.2408  1.2471  1.2471  1.0380  1.0380  1.0446  0.8372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.25695606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92658409
  PAW double counting   =    101899.78687270  -101896.21188576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57667638
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58464348 eV

  energy without entropy =     -940.58464348  energy(sigma->0) =     -940.58464348


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5453
 total energy-change (2. order) :-0.1237509E-05  (-0.1434599E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8849254 magnetization 

 Broyden mixing:
  rms(total) = 0.13294E-03    rms(broyden)= 0.13276E-03
  rms(prec ) = 0.14114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6017
  3.5881  2.5450  2.5450  1.5682  1.1381  1.1381  0.9564  0.9564  0.7909  0.7909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.25995698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92675857
  PAW double counting   =    101899.89313750  -101896.31809986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57390187
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58464471 eV

  energy without entropy =     -940.58464471  energy(sigma->0) =     -940.58464471


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    4(  12)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  3218
 total energy-change (2. order) :-0.8217467E-07  (-0.2464963E-06)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8849254 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49521.32098256
  -Hartree energ DENC   =    -17332.25745974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92662729
  PAW double counting   =    101899.93522786  -101896.36044065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.57601747
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.58464480 eV

  energy without entropy =     -940.58464480  energy(sigma->0) =     -940.58464480


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2504       2 -71.6339       3 -71.6485       4 -71.3304       5 -71.8474
       6 -71.2710       7 -71.2337       8 -71.6054       9 -71.6545      10 -71.4019
      11 -71.7901      12 -71.2745      13 -71.2533      14 -71.5530      15 -71.6280
      16 -71.3929      17 -71.8435      18 -71.2607      19 -71.3198      20 -71.8113
      21 -71.3235      22 -71.2632      23 -71.6399      24 -71.4467      25 -71.3575
      26 -71.7706      27 -71.3230      28 -71.2473      29 -71.6136      30 -71.4697
      31 -71.3333      32 -71.9538      33 -71.3240      34 -71.2597      35 -71.5889
      36 -71.4506      37 -71.4631      38 -71.8317      39 -71.7301      40 -71.6088
      41 -71.9032      42 -71.5050      43 -71.4689      44 -71.8091      45 -71.7223
      46 -71.6300      47 -71.9772      48 -71.5036      49 -71.4733      50 -71.8685
      51 -71.7148      52 -71.5769      53 -71.9408      54 -71.5055      55 -71.4521
      56 -71.8013      57 -71.6916      58 -71.5550      59 -72.0758      60 -71.4872
      61 -71.4392      62 -71.7909      63 -71.7112      64 -71.5663      65 -71.9884
      66 -71.4887      67 -71.4528      68 -71.8583      69 -71.7011      70 -71.5725
      71 -72.0886      72 -71.4834      73 -70.9367      74 -70.2208      75 -71.2235
      76 -71.0651      77 -75.0522      78 -70.9735      79 -44.3540      80 -45.0017
      81 -44.5879      82 -44.4355      83 -45.1156      84 -44.3700      85 -44.3407
      86 -44.5397      87 -44.5996      88 -44.4731      89 -45.1408      90 -44.3783
      91 -44.3293      92 -44.7144      93 -44.6058      94 -44.4823      95 -45.1321
      96 -44.3768      97 -44.9117      98 -44.9810      99 -44.6621     100 -44.7209
     101 -44.9182     102 -44.5554     103 -44.7303     104 -45.0059     105 -44.7889
     106 -44.5842     107 -45.1103     108 -44.6823     109 -86.2937     110 -86.6688
     111 -86.5610     112 -86.3809     113 -86.8219     114 -86.3307     115 -86.2840
     116 -86.6365     117 -86.5715     118 -86.4128     119 -86.7774     120 -86.3311
     121 -86.2939     122 -86.6336     123 -86.5614     124 -86.4186     125 -86.8966
     126 -86.3272     127 -35.7373     128 -38.8175     129 -35.6607     130 -35.6331
     131 -38.6577     132 -35.8811     133 -34.7500
 
 
 
 E-fermi :   2.4872     XC(G=0): -10.0049     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2776      2.00000
      3     -36.2446      2.00000
      4     -36.2231      2.00000
      5     -36.1189      2.00000
      6     -36.1096      2.00000
      7     -36.1028      2.00000
      8     -36.0381      2.00000
      9     -36.0176      2.00000
     10     -35.8993      2.00000
     11     -35.8549      2.00000
     12     -35.8357      2.00000
     13     -35.8344      2.00000
     14     -35.8036      2.00000
     15     -35.7721      2.00000
     16     -35.7312      2.00000
     17     -35.7261      2.00000
     18     -35.7157      2.00000
     19     -35.7058      2.00000
     20     -35.6754      2.00000
     21     -35.6651      2.00000
     22     -35.6040      2.00000
     23     -35.5960      2.00000
     24     -35.5606      2.00000
     25     -35.5035      2.00000
     26     -35.5010      2.00000
     27     -35.4951      2.00000
     28     -35.4766      2.00000
     29     -35.4645      2.00000
     30     -35.4543      2.00000
     31     -19.8233      2.00000
     32     -18.6239      2.00000
     33     -18.5476      2.00000
     34     -18.5354      2.00000
     35     -18.3623      2.00000
     36     -18.3395      2.00000
     37     -18.3011      2.00000
     38     -18.2803      2.00000
     39     -18.2284      2.00000
     40     -18.2151      2.00000
     41     -18.1421      2.00000
     42     -18.0912      2.00000
     43     -18.0718      2.00000
     44     -18.0582      2.00000
     45     -18.0159      2.00000
     46     -18.0124      2.00000
     47     -17.9836      2.00000
     48     -17.9045      2.00000
     49     -17.8991      2.00000
     50     -17.6548      2.00000
     51     -17.6223      2.00000
     52     -17.5601      2.00000
     53     -17.5075      2.00000
     54     -17.4727      2.00000
     55     -17.4312      2.00000
     56     -17.4121      2.00000
     57     -17.4007      2.00000
     58     -17.3667      2.00000
     59     -17.3484      2.00000
     60     -17.3373      2.00000
     61     -17.3155      2.00000
     62     -17.2949      2.00000
     63     -17.2827      2.00000
     64     -17.2736      2.00000
     65     -17.2672      2.00000
     66     -17.2417      2.00000
     67     -17.2213      2.00000
     68     -17.2004      2.00000
     69     -17.1638      2.00000
     70     -17.1580      2.00000
     71     -17.1503      2.00000
     72     -17.1417      2.00000
     73     -17.1250      2.00000
     74     -17.1202      2.00000
     75     -17.0988      2.00000
     76     -17.0823      2.00000
     77     -17.0799      2.00000
     78     -17.0644      2.00000
     79     -17.0554      2.00000
     80     -17.0398      2.00000
     81     -17.0305      2.00000
     82     -17.0245      2.00000
     83     -17.0179      2.00000
     84     -17.0125      2.00000
     85     -16.9987      2.00000
     86     -16.9840      2.00000
     87     -16.9774      2.00000
     88     -16.9644      2.00000
     89     -16.9473      2.00000
     90     -16.9430      2.00000
     91     -16.9378      2.00000
     92     -16.9320      2.00000
     93     -16.9240      2.00000
     94     -16.9132      2.00000
     95     -16.8951      2.00000
     96     -16.8796      2.00000
     97     -16.8787      2.00000
     98     -16.8709      2.00000
     99     -16.8688      2.00000
    100     -16.8455      2.00000
    101     -16.8372      2.00000
    102     -16.8349      2.00000
    103     -16.8272      2.00000
    104     -16.8182      2.00000
    105     -16.8047      2.00000
    106     -16.7944      2.00000
    107     -16.7827      2.00000
    108     -16.7715      2.00000
    109     -16.7708      2.00000
    110     -16.7574      2.00000
    111     -16.7327      2.00000
    112     -16.7206      2.00000
    113     -16.7167      2.00000
    114     -16.7149      2.00000
    115     -16.7043      2.00000
    116     -16.6947      2.00000
    117     -16.6941      2.00000
    118     -16.6789      2.00000
    119     -16.6713      2.00000
    120     -16.6632      2.00000
    121     -16.6424      2.00000
    122     -16.6405      2.00000
    123     -16.6120      2.00000
    124     -16.6097      2.00000
    125     -16.6085      2.00000
    126     -16.5941      2.00000
    127     -16.5858      2.00000
    128     -16.5816      2.00000
    129     -16.5625      2.00000
    130     -16.5585      2.00000
    131     -16.5405      2.00000
    132     -16.5126      2.00000
    133     -16.5001      2.00000
    134     -16.4676      2.00000
    135     -16.4347      2.00000
    136     -16.4328      2.00000
    137     -16.4161      2.00000
    138     -16.3687      2.00000
    139     -16.3635      2.00000
    140     -15.6596      2.00000
    141     -15.6265      2.00000
    142     -15.5814      2.00000
    143     -15.5614      2.00000
    144     -15.5357      2.00000
    145     -15.5308      2.00000
    146     -15.4901      2.00000
    147     -15.4777      2.00000
    148     -15.4615      2.00000
    149     -15.4406      2.00000
    150     -15.4210      2.00000
    151     -15.4040      2.00000
    152     -15.3461      2.00000
    153     -15.3268      2.00000
    154     -15.3179      2.00000
    155     -15.3066      2.00000
    156     -15.3030      2.00000
    157     -15.2772      2.00000
    158     -15.2692      2.00000
    159     -15.2653      2.00000
    160     -15.2536      2.00000
    161     -15.2018      2.00000
    162     -15.1974      2.00000
    163     -15.1913      2.00000
    164     -15.1795      2.00000
    165     -15.1781      2.00000
    166     -15.1679      2.00000
    167     -15.1462      2.00000
    168     -15.1388      2.00000
    169     -15.1271      2.00000
    170     -15.1109      2.00000
    171     -15.1047      2.00000
    172     -15.0760      2.00000
    173     -15.0718      2.00000
    174     -15.0656      2.00000
    175     -15.0268      2.00000
    176     -15.0078      2.00000
    177     -15.0012      2.00000
    178     -14.9919      2.00000
    179     -14.9732      2.00000
    180     -14.9639      2.00000
    181     -14.9564      2.00000
    182     -14.9387      2.00000
    183     -14.9326      2.00000
    184     -14.9307      2.00000
    185     -14.9020      2.00000
    186     -14.8888      2.00000
    187     -14.8787      2.00000
    188     -14.8545      2.00000
    189     -14.8506      2.00000
    190     -14.8443      2.00000
    191     -14.7891      2.00000
    192     -14.7830      2.00000
    193     -14.7650      2.00000
    194     -14.7603      2.00000
    195     -14.6045      2.00000
    196     -14.5335      2.00000
    197     -14.4676      2.00000
    198     -13.8266      2.00000
    199      -8.0755      2.00000
    200      -5.4675      2.00000
    201      -5.2236      2.00000
    202      -5.1830      2.00000
    203      -5.1594      2.00000
    204      -5.0985      2.00000
    205      -5.0031      2.00000
    206      -4.9855      2.00000
    207      -4.9533      2.00000
    208      -4.9120      2.00000
    209      -4.9076      2.00000
    210      -4.8263      2.00000
    211      -4.7705      2.00000
    212      -4.7505      2.00000
    213      -4.6809      2.00000
    214      -4.6738      2.00000
    215      -4.6584      2.00000
    216      -4.6100      2.00000
    217      -4.6035      2.00000
    218      -3.6763      2.00000
    219      -3.3338      2.00000
    220      -3.2921      2.00000
    221      -3.2640      2.00000
    222      -3.1440      2.00000
    223      -3.1139      2.00000
    224      -3.0836      2.00000
    225      -3.0548      2.00000
    226      -3.0429      2.00000
    227      -3.0227      2.00000
    228      -2.9702      2.00000
    229      -2.9515      2.00000
    230      -2.9222      2.00000
    231      -2.9091      2.00000
    232      -2.8741      2.00000
    233      -2.8698      2.00000
    234      -2.8595      2.00000
    235      -2.8362      2.00000
    236      -2.8162      2.00000
    237      -2.8104      2.00000
    238      -2.8061      2.00000
    239      -2.7890      2.00000
    240      -2.7802      2.00000
    241      -2.7712      2.00000
    242      -2.7660      2.00000
    243      -2.7615      2.00000
    244      -2.7269      2.00000
    245      -2.6950      2.00000
    246      -2.6672      2.00000
    247      -2.6579      2.00000
    248      -2.6329      2.00000
    249      -2.6196      2.00000
    250      -2.6186      2.00000
    251      -2.6131      2.00000
    252      -2.5960      2.00000
    253      -2.5804      2.00000
    254      -2.5438      2.00000
    255      -2.5133      2.00000
    256      -2.5067      2.00000
    257      -2.4938      2.00000
    258      -2.4765      2.00000
    259      -2.4618      2.00000
    260      -2.4489      2.00000
    261      -2.3944      2.00000
    262      -2.3752      2.00000
    263      -2.3650      2.00000
    264      -2.3612      2.00000
    265      -2.3533      2.00000
    266      -2.3092      2.00000
    267      -2.2973      2.00000
    268      -2.2919      2.00000
    269      -2.2254      2.00000
    270      -2.2233      2.00000
    271      -2.2137      2.00000
    272      -2.2069      2.00000
    273      -2.1874      2.00000
    274      -2.1824      2.00000
    275      -2.1653      2.00000
    276      -2.0023      2.00000
    277      -1.7341      2.00000
    278      -1.6716      2.00000
    279      -1.3434      2.00000
    280      -1.2483      2.00000
    281      -1.0614      2.00000
    282      -1.0396      2.00000
    283      -1.0126      2.00000
    284      -0.9978      2.00000
    285      -0.9088      2.00000
    286      -0.9002      2.00000
    287      -0.8969      2.00000
    288      -0.8680      2.00000
    289      -0.8538      2.00000
    290      -0.8271      2.00000
    291      -0.7609      2.00000
    292      -0.7430      2.00000
    293      -0.7202      2.00000
    294      -0.7186      2.00000
    295      -0.6795      2.00000
    296      -0.6608      2.00000
    297      -0.6485      2.00000
    298      -0.6362      2.00000
    299      -0.6200      2.00000
    300      -0.6086      2.00000
    301      -0.5842      2.00000
    302      -0.5672      2.00000
    303      -0.5613      2.00000
    304      -0.5240      2.00000
    305      -0.5180      2.00000
    306      -0.4806      2.00000
    307      -0.4576      2.00000
    308      -0.4432      2.00000
    309      -0.4255      2.00000
    310      -0.4102      2.00000
    311      -0.4086      2.00000
    312      -0.3952      2.00000
    313      -0.3853      2.00000
    314      -0.3822      2.00000
    315      -0.3665      2.00000
    316      -0.3332      2.00000
    317      -0.3252      2.00000
    318      -0.3063      2.00000
    319      -0.2979      2.00000
    320      -0.2859      2.00000
    321      -0.2588      2.00000
    322      -0.2398      2.00000
    323      -0.2305      2.00000
    324      -0.2063      2.00000
    325      -0.1884      2.00000
    326      -0.1815      2.00000
    327      -0.1333      2.00000
    328      -0.1275      2.00000
    329      -0.1078      2.00000
    330      -0.1016      2.00000
    331      -0.0914      2.00000
    332      -0.0746      2.00000
    333      -0.0596      2.00000
    334      -0.0413      2.00000
    335      -0.0345      2.00000
    336       0.0059      2.00000
    337       0.0212      2.00000
    338       0.0442      2.00000
    339       0.0688      2.00000
    340       0.0821      2.00000
    341       0.1084      2.00000
    342       0.1519      2.00000
    343       0.1553      2.00000
    344       0.1652      2.00000
    345       0.1819      2.00000
    346       0.2137      2.00000
    347       0.2218      2.00000
    348       0.2440      2.00000
    349       0.2620      2.00000
    350       0.2671      2.00000
    351       0.2776      2.00000
    352       0.2834      2.00000
    353       0.2989      2.00000
    354       0.3171      2.00000
    355       0.3559      2.00000
    356       0.3652      2.00000
    357       0.3760      2.00000
    358       0.4038      2.00000
    359       0.4232      2.00000
    360       0.4317      2.00000
    361       0.4435      2.00000
    362       0.4656      2.00000
    363       0.5131      2.00000
    364       0.5294      2.00000
    365       0.5529      2.00000
    366       0.6315      2.00000
    367       0.6356      2.00000
    368       0.7688      2.00000
    369       0.8574      2.00000
    370       0.8915      2.00000
    371       0.8982      2.00000
    372       0.9475      2.00000
    373       0.9659      2.00000
    374       1.0016      2.00000
    375       1.0183      2.00000
    376       1.0443      2.00000
    377       1.0525      2.00000
    378       1.0665      2.00000
    379       1.0718      2.00000
    380       1.0881      2.00000
    381       1.1000      2.00000
    382       1.1483      2.00000
    383       1.1529      2.00000
    384       1.1701      2.00000
    385       1.1771      2.00000
    386       1.1851      2.00000
    387       1.2116      2.00000
    388       1.2245      2.00000
    389       1.2551      2.00000
    390       1.2620      2.00000
    391       1.2733      2.00000
    392       1.2792      2.00000
    393       1.2909      2.00000
    394       1.3042      2.00000
    395       1.3159      2.00000
    396       1.3507      2.00000
    397       1.3916      2.00000
    398       1.4253      2.00000
    399       1.4292      2.00000
    400       1.4320      2.00000
    401       1.4505      2.00000
    402       1.4546      2.00000
    403       1.4568      2.00000
    404       1.4818      2.00000
    405       1.4862      2.00000
    406       1.4962      2.00000
    407       1.5157      2.00000
    408       1.5555      2.00000
    409       1.5610      2.00000
    410       1.5692      2.00000
    411       1.5866      2.00000
    412       1.5957      2.00000
    413       1.6122      2.00000
    414       1.6413      2.00000
    415       1.6457      2.00000
    416       1.6810      2.00000
    417       1.6987      2.00000
    418       1.7188      2.00000
    419       1.7301      2.00000
    420       1.7519      2.00000
    421       1.7669      2.00000
    422       1.8198      2.00000
    423       1.8247      2.00000
    424       1.8579      2.00000
    425       1.8877      2.00000
    426       1.8928      2.00000
    427       1.9161      2.00000
    428       1.9698      2.00000
    429       1.9731      2.00000
    430       1.9882      2.00000
    431       2.1145      2.00000
    432       2.2508      2.00000
    433       6.5915      0.00000
    434       7.4433      0.00000
    435       7.6301      0.00000
    436       7.9577      0.00000
    437       8.0669      0.00000
    438       8.1334      0.00000
    439       8.1653      0.00000
    440       8.3457      0.00000
    441       8.4051      0.00000
    442       8.4922      0.00000
    443       8.5271      0.00000
    444       8.5439      0.00000
    445       8.5797      0.00000
    446       8.5894      0.00000
    447       8.5954      0.00000
    448       8.6304      0.00000
    449       8.6495      0.00000
    450       8.6943      0.00000
    451       8.7140      0.00000
    452       8.7223      0.00000
    453       8.7452      0.00000
    454       8.7646      0.00000
    455       8.8372      0.00000
    456       8.8459      0.00000
    457       8.8852      0.00000
    458       8.9104      0.00000
    459       8.9256      0.00000
    460       8.9308      0.00000
    461       8.9330      0.00000
    462       8.9454      0.00000
    463       8.9558      0.00000
    464       8.9793      0.00000
    465       8.9911      0.00000
    466       9.0145      0.00000
    467       9.0359      0.00000
    468       9.0386      0.00000
    469       9.0603      0.00000
    470       9.1302      0.00000
    471       9.1417      0.00000
    472       9.1466      0.00000
    473       9.1917      0.00000
    474       9.1958      0.00000
    475       9.2141      0.00000
    476       9.2329      0.00000
    477       9.2667      0.00000
    478       9.2709      0.00000
    479       9.2726      0.00000
    480       9.2771      0.00000
    481       9.2919      0.00000
    482       9.3055      0.00000
    483       9.3147      0.00000
    484       9.3341      0.00000
    485       9.3647      0.00000
    486       9.3836      0.00000
    487       9.4144      0.00000
    488       9.4430      0.00000
    489       9.4487      0.00000
    490       9.4589      0.00000
    491       9.4739      0.00000
    492       9.4788      0.00000
    493       9.4829      0.00000
    494       9.4978      0.00000
    495       9.5091      0.00000
    496       9.5237      0.00000
    497       9.5310      0.00000
    498       9.5527      0.00000
    499       9.5681      0.00000
    500       9.6053      0.00000
    501       9.6114      0.00000
    502       9.6139      0.00000
    503       9.6302      0.00000
    504       9.6416      0.00000
    505       9.6569      0.00000
    506       9.6731      0.00000
    507       9.6877      0.00000
    508       9.6999      0.00000
    509       9.7127      0.00000
    510       9.7361      0.00000
    511       9.7519      0.00000
    512       9.7683      0.00000
    513       9.7827      0.00000
    514       9.7931      0.00000
    515       9.8127      0.00000
    516       9.8312      0.00000
    517       9.8398      0.00000
    518       9.8559      0.00000
    519       9.8716      0.00000
    520       9.8893      0.00000
    521       9.9039      0.00000
    522       9.9290      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2776      2.00000
      3     -36.2446      2.00000
      4     -36.2231      2.00000
      5     -36.1189      2.00000
      6     -36.1096      2.00000
      7     -36.1028      2.00000
      8     -36.0381      2.00000
      9     -36.0176      2.00000
     10     -35.8993      2.00000
     11     -35.8549      2.00000
     12     -35.8357      2.00000
     13     -35.8344      2.00000
     14     -35.8036      2.00000
     15     -35.7721      2.00000
     16     -35.7313      2.00000
     17     -35.7261      2.00000
     18     -35.7157      2.00000
     19     -35.7058      2.00000
     20     -35.6754      2.00000
     21     -35.6651      2.00000
     22     -35.6040      2.00000
     23     -35.5960      2.00000
     24     -35.5606      2.00000
     25     -35.5035      2.00000
     26     -35.5010      2.00000
     27     -35.4951      2.00000
     28     -35.4766      2.00000
     29     -35.4645      2.00000
     30     -35.4543      2.00000
     31     -19.8264      2.00000
     32     -18.6508      2.00000
     33     -18.5204      2.00000
     34     -18.5001      2.00000
     35     -18.4043      2.00000
     36     -18.3215      2.00000
     37     -18.3049      2.00000
     38     -18.2729      2.00000
     39     -18.2381      2.00000
     40     -18.1839      2.00000
     41     -18.1558      2.00000
     42     -18.0994      2.00000
     43     -18.0878      2.00000
     44     -18.0525      2.00000
     45     -18.0272      2.00000
     46     -18.0084      2.00000
     47     -17.9787      2.00000
     48     -17.9234      2.00000
     49     -17.8726      2.00000
     50     -17.6681      2.00000
     51     -17.6090      2.00000
     52     -17.5573      2.00000
     53     -17.4814      2.00000
     54     -17.4579      2.00000
     55     -17.4378      2.00000
     56     -17.4226      2.00000
     57     -17.4010      2.00000
     58     -17.3730      2.00000
     59     -17.3383      2.00000
     60     -17.3285      2.00000
     61     -17.3232      2.00000
     62     -17.2992      2.00000
     63     -17.2910      2.00000
     64     -17.2605      2.00000
     65     -17.2508      2.00000
     66     -17.2378      2.00000
     67     -17.2213      2.00000
     68     -17.2166      2.00000
     69     -17.1746      2.00000
     70     -17.1672      2.00000
     71     -17.1482      2.00000
     72     -17.1436      2.00000
     73     -17.1264      2.00000
     74     -17.1182      2.00000
     75     -17.1052      2.00000
     76     -17.0975      2.00000
     77     -17.0802      2.00000
     78     -17.0675      2.00000
     79     -17.0505      2.00000
     80     -17.0458      2.00000
     81     -17.0411      2.00000
     82     -17.0273      2.00000
     83     -17.0243      2.00000
     84     -17.0150      2.00000
     85     -16.9977      2.00000
     86     -16.9878      2.00000
     87     -16.9702      2.00000
     88     -16.9676      2.00000
     89     -16.9596      2.00000
     90     -16.9472      2.00000
     91     -16.9359      2.00000
     92     -16.9312      2.00000
     93     -16.9122      2.00000
     94     -16.9085      2.00000
     95     -16.8970      2.00000
     96     -16.8906      2.00000
     97     -16.8821      2.00000
     98     -16.8739      2.00000
     99     -16.8522      2.00000
    100     -16.8447      2.00000
    101     -16.8324      2.00000
    102     -16.8288      2.00000
    103     -16.8208      2.00000
    104     -16.8134      2.00000
    105     -16.8028      2.00000
    106     -16.7826      2.00000
    107     -16.7768      2.00000
    108     -16.7677      2.00000
    109     -16.7630      2.00000
    110     -16.7599      2.00000
    111     -16.7423      2.00000
    112     -16.7316      2.00000
    113     -16.7266      2.00000
    114     -16.7211      2.00000
    115     -16.7134      2.00000
    116     -16.7119      2.00000
    117     -16.6909      2.00000
    118     -16.6818      2.00000
    119     -16.6723      2.00000
    120     -16.6525      2.00000
    121     -16.6432      2.00000
    122     -16.6273      2.00000
    123     -16.6156      2.00000
    124     -16.6065      2.00000
    125     -16.6022      2.00000
    126     -16.5934      2.00000
    127     -16.5903      2.00000
    128     -16.5776      2.00000
    129     -16.5611      2.00000
    130     -16.5573      2.00000
    131     -16.5432      2.00000
    132     -16.5220      2.00000
    133     -16.4890      2.00000
    134     -16.4730      2.00000
    135     -16.4481      2.00000
    136     -16.4168      2.00000
    137     -16.4014      2.00000
    138     -16.3825      2.00000
    139     -16.3641      2.00000
    140     -15.6680      2.00000
    141     -15.6061      2.00000
    142     -15.5997      2.00000
    143     -15.5635      2.00000
    144     -15.5369      2.00000
    145     -15.5115      2.00000
    146     -15.5055      2.00000
    147     -15.4814      2.00000
    148     -15.4451      2.00000
    149     -15.4300      2.00000
    150     -15.4259      2.00000
    151     -15.3850      2.00000
    152     -15.3456      2.00000
    153     -15.3274      2.00000
    154     -15.3219      2.00000
    155     -15.3052      2.00000
    156     -15.2894      2.00000
    157     -15.2765      2.00000
    158     -15.2732      2.00000
    159     -15.2668      2.00000
    160     -15.2572      2.00000
    161     -15.2257      2.00000
    162     -15.2216      2.00000
    163     -15.2074      2.00000
    164     -15.1941      2.00000
    165     -15.1780      2.00000
    166     -15.1563      2.00000
    167     -15.1528      2.00000
    168     -15.1376      2.00000
    169     -15.1221      2.00000
    170     -15.1101      2.00000
    171     -15.0928      2.00000
    172     -15.0862      2.00000
    173     -15.0679      2.00000
    174     -15.0616      2.00000
    175     -15.0578      2.00000
    176     -15.0273      2.00000
    177     -15.0112      2.00000
    178     -15.0031      2.00000
    179     -14.9756      2.00000
    180     -14.9640      2.00000
    181     -14.9520      2.00000
    182     -14.9345      2.00000
    183     -14.9264      2.00000
    184     -14.9108      2.00000
    185     -14.9029      2.00000
    186     -14.8862      2.00000
    187     -14.8756      2.00000
    188     -14.8586      2.00000
    189     -14.8445      2.00000
    190     -14.8129      2.00000
    191     -14.7971      2.00000
    192     -14.7822      2.00000
    193     -14.7584      2.00000
    194     -14.7460      2.00000
    195     -14.5922      2.00000
    196     -14.5203      2.00000
    197     -14.4729      2.00000
    198     -13.8207      2.00000
    199      -8.0771      2.00000
    200      -5.3881      2.00000
    201      -5.2684      2.00000
    202      -5.1844      2.00000
    203      -5.1243      2.00000
    204      -5.0501      2.00000
    205      -5.0018      2.00000
    206      -4.9971      2.00000
    207      -4.9522      2.00000
    208      -4.9194      2.00000
    209      -4.9069      2.00000
    210      -4.8229      2.00000
    211      -4.8027      2.00000
    212      -4.7668      2.00000
    213      -4.7154      2.00000
    214      -4.6877      2.00000
    215      -4.6665      2.00000
    216      -4.6198      2.00000
    217      -4.5516      2.00000
    218      -3.7823      2.00000
    219      -3.4237      2.00000
    220      -3.3806      2.00000
    221      -3.2781      2.00000
    222      -3.2227      2.00000
    223      -3.1398      2.00000
    224      -3.1216      2.00000
    225      -3.0804      2.00000
    226      -3.0736      2.00000
    227      -3.0479      2.00000
    228      -3.0198      2.00000
    229      -2.9920      2.00000
    230      -2.9788      2.00000
    231      -2.9626      2.00000
    232      -2.9421      2.00000
    233      -2.9130      2.00000
    234      -2.8875      2.00000
    235      -2.8639      2.00000
    236      -2.8151      2.00000
    237      -2.8125      2.00000
    238      -2.7796      2.00000
    239      -2.7633      2.00000
    240      -2.7568      2.00000
    241      -2.7503      2.00000
    242      -2.7375      2.00000
    243      -2.7124      2.00000
    244      -2.6985      2.00000
    245      -2.6821      2.00000
    246      -2.6793      2.00000
    247      -2.6515      2.00000
    248      -2.6469      2.00000
    249      -2.6254      2.00000
    250      -2.6028      2.00000
    251      -2.5988      2.00000
    252      -2.5890      2.00000
    253      -2.5564      2.00000
    254      -2.5317      2.00000
    255      -2.5236      2.00000
    256      -2.5096      2.00000
    257      -2.4986      2.00000
    258      -2.4784      2.00000
    259      -2.4493      2.00000
    260      -2.3977      2.00000
    261      -2.3956      2.00000
    262      -2.3789      2.00000
    263      -2.3586      2.00000
    264      -2.3412      2.00000
    265      -2.2902      2.00000
    266      -2.2746      2.00000
    267      -2.2490      2.00000
    268      -2.2374      2.00000
    269      -2.2247      2.00000
    270      -2.1924      2.00000
    271      -2.1801      2.00000
    272      -2.1543      2.00000
    273      -2.1249      2.00000
    274      -2.1073      2.00000
    275      -2.0794      2.00000
    276      -1.9964      2.00000
    277      -1.7019      2.00000
    278      -1.6659      2.00000
    279      -1.2029      2.00000
    280      -1.1545      2.00000
    281      -1.0483      2.00000
    282      -1.0363      2.00000
    283      -0.9779      2.00000
    284      -0.9437      2.00000
    285      -0.9224      2.00000
    286      -0.8649      2.00000
    287      -0.8564      2.00000
    288      -0.8329      2.00000
    289      -0.8103      2.00000
    290      -0.7733      2.00000
    291      -0.7571      2.00000
    292      -0.7263      2.00000
    293      -0.7100      2.00000
    294      -0.7052      2.00000
    295      -0.6959      2.00000
    296      -0.6762      2.00000
    297      -0.6637      2.00000
    298      -0.6425      2.00000
    299      -0.6180      2.00000
    300      -0.6105      2.00000
    301      -0.5915      2.00000
    302      -0.5734      2.00000
    303      -0.5495      2.00000
    304      -0.5370      2.00000
    305      -0.4981      2.00000
    306      -0.4858      2.00000
    307      -0.4733      2.00000
    308      -0.4570      2.00000
    309      -0.4359      2.00000
    310      -0.4189      2.00000
    311      -0.4057      2.00000
    312      -0.3819      2.00000
    313      -0.3750      2.00000
    314      -0.3584      2.00000
    315      -0.3422      2.00000
    316      -0.3339      2.00000
    317      -0.3113      2.00000
    318      -0.3082      2.00000
    319      -0.3000      2.00000
    320      -0.2846      2.00000
    321      -0.2662      2.00000
    322      -0.2481      2.00000
    323      -0.2330      2.00000
    324      -0.2208      2.00000
    325      -0.2189      2.00000
    326      -0.1815      2.00000
    327      -0.1793      2.00000
    328      -0.1581      2.00000
    329      -0.1443      2.00000
    330      -0.1297      2.00000
    331      -0.1107      2.00000
    332      -0.1054      2.00000
    333      -0.0725      2.00000
    334      -0.0528      2.00000
    335      -0.0438      2.00000
    336      -0.0069      2.00000
    337       0.0102      2.00000
    338       0.0208      2.00000
    339       0.0382      2.00000
    340       0.0566      2.00000
    341       0.0604      2.00000
    342       0.0822      2.00000
    343       0.1058      2.00000
    344       0.1529      2.00000
    345       0.1658      2.00000
    346       0.1755      2.00000
    347       0.2026      2.00000
    348       0.2137      2.00000
    349       0.2411      2.00000
    350       0.2456      2.00000
    351       0.2747      2.00000
    352       0.2837      2.00000
    353       0.2971      2.00000
    354       0.3246      2.00000
    355       0.3405      2.00000
    356       0.3700      2.00000
    357       0.4046      2.00000
    358       0.4316      2.00000
    359       0.4474      2.00000
    360       0.4602      2.00000
    361       0.4835      2.00000
    362       0.5137      2.00000
    363       0.5467      2.00000
    364       0.5694      2.00000
    365       0.6204      2.00000
    366       0.6726      2.00000
    367       0.6871      2.00000
    368       0.7036      2.00000
    369       0.7881      2.00000
    370       0.8118      2.00000
    371       0.8707      2.00000
    372       0.9289      2.00000
    373       0.9487      2.00000
    374       0.9683      2.00000
    375       1.0156      2.00000
    376       1.0243      2.00000
    377       1.0592      2.00000
    378       1.0771      2.00000
    379       1.1124      2.00000
    380       1.1179      2.00000
    381       1.1388      2.00000
    382       1.1484      2.00000
    383       1.1832      2.00000
    384       1.1977      2.00000
    385       1.2150      2.00000
    386       1.2246      2.00000
    387       1.2344      2.00000
    388       1.2500      2.00000
    389       1.2688      2.00000
    390       1.2836      2.00000
    391       1.3045      2.00000
    392       1.3075      2.00000
    393       1.3160      2.00000
    394       1.3252      2.00000
    395       1.3425      2.00000
    396       1.3743      2.00000
    397       1.3879      2.00000
    398       1.3915      2.00000
    399       1.4050      2.00000
    400       1.4138      2.00000
    401       1.4253      2.00000
    402       1.4513      2.00000
    403       1.4582      2.00000
    404       1.4708      2.00000
    405       1.4748      2.00000
    406       1.5022      2.00000
    407       1.5097      2.00000
    408       1.5430      2.00000
    409       1.5476      2.00000
    410       1.5530      2.00000
    411       1.5701      2.00000
    412       1.5814      2.00000
    413       1.5913      2.00000
    414       1.6116      2.00000
    415       1.6195      2.00000
    416       1.6443      2.00000
    417       1.6831      2.00000
    418       1.7025      2.00000
    419       1.7079      2.00000
    420       1.7202      2.00000
    421       1.7497      2.00000
    422       1.7617      2.00000
    423       1.7674      2.00000
    424       1.7951      2.00000
    425       1.8206      2.00000
    426       1.8773      2.00000
    427       1.9137      2.00000
    428       1.9366      2.00000
    429       1.9885      2.00000
    430       2.0214      2.00000
    431       2.0726      2.00000
    432       2.2517      2.00000
    433       6.8643      0.00000
    434       7.7610      0.00000
    435       7.8669      0.00000
    436       8.0266      0.00000
    437       8.0985      0.00000
    438       8.1928      0.00000
    439       8.2286      0.00000
    440       8.3161      0.00000
    441       8.3968      0.00000
    442       8.4194      0.00000
    443       8.4595      0.00000
    444       8.5064      0.00000
    445       8.5281      0.00000
    446       8.5596      0.00000
    447       8.6072      0.00000
    448       8.6093      0.00000
    449       8.6147      0.00000
    450       8.6962      0.00000
    451       8.7082      0.00000
    452       8.7322      0.00000
    453       8.7499      0.00000
    454       8.7906      0.00000
    455       8.8083      0.00000
    456       8.8278      0.00000
    457       8.8637      0.00000
    458       8.8737      0.00000
    459       8.8931      0.00000
    460       8.9122      0.00000
    461       8.9643      0.00000
    462       8.9749      0.00000
    463       8.9943      0.00000
    464       9.0184      0.00000
    465       9.0279      0.00000
    466       9.0398      0.00000
    467       9.0751      0.00000
    468       9.1026      0.00000
    469       9.1104      0.00000
    470       9.1253      0.00000
    471       9.1360      0.00000
    472       9.1545      0.00000
    473       9.1676      0.00000
    474       9.1971      0.00000
    475       9.2042      0.00000
    476       9.2317      0.00000
    477       9.2348      0.00000
    478       9.2574      0.00000
    479       9.2793      0.00000
    480       9.2882      0.00000
    481       9.2972      0.00000
    482       9.3080      0.00000
    483       9.3219      0.00000
    484       9.3286      0.00000
    485       9.3456      0.00000
    486       9.3556      0.00000
    487       9.3779      0.00000
    488       9.3947      0.00000
    489       9.4006      0.00000
    490       9.4141      0.00000
    491       9.4235      0.00000
    492       9.4462      0.00000
    493       9.4550      0.00000
    494       9.4620      0.00000
    495       9.4784      0.00000
    496       9.5061      0.00000
    497       9.5215      0.00000
    498       9.5355      0.00000
    499       9.5439      0.00000
    500       9.5564      0.00000
    501       9.5673      0.00000
    502       9.5752      0.00000
    503       9.5947      0.00000
    504       9.6055      0.00000
    505       9.6148      0.00000
    506       9.6330      0.00000
    507       9.6532      0.00000
    508       9.6672      0.00000
    509       9.6727      0.00000
    510       9.6858      0.00000
    511       9.7164      0.00000
    512       9.7350      0.00000
    513       9.7526      0.00000
    514       9.7639      0.00000
    515       9.7739      0.00000
    516       9.7919      0.00000
    517       9.8134      0.00000
    518       9.8338      0.00000
    519       9.8532      0.00000
    520       9.8802      0.00000
    521       9.9064      0.00000
    522       9.9472      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2776      2.00000
      3     -36.2446      2.00000
      4     -36.2231      2.00000
      5     -36.1189      2.00000
      6     -36.1096      2.00000
      7     -36.1028      2.00000
      8     -36.0381      2.00000
      9     -36.0176      2.00000
     10     -35.8993      2.00000
     11     -35.8549      2.00000
     12     -35.8357      2.00000
     13     -35.8344      2.00000
     14     -35.8036      2.00000
     15     -35.7721      2.00000
     16     -35.7313      2.00000
     17     -35.7261      2.00000
     18     -35.7157      2.00000
     19     -35.7058      2.00000
     20     -35.6754      2.00000
     21     -35.6651      2.00000
     22     -35.6040      2.00000
     23     -35.5960      2.00000
     24     -35.5606      2.00000
     25     -35.5035      2.00000
     26     -35.5010      2.00000
     27     -35.4951      2.00000
     28     -35.4766      2.00000
     29     -35.4645      2.00000
     30     -35.4543      2.00000
     31     -19.8261      2.00000
     32     -18.6483      2.00000
     33     -18.5432      2.00000
     34     -18.4822      2.00000
     35     -18.3886      2.00000
     36     -18.3446      2.00000
     37     -18.3109      2.00000
     38     -18.2664      2.00000
     39     -18.2308      2.00000
     40     -18.1838      2.00000
     41     -18.1680      2.00000
     42     -18.0886      2.00000
     43     -18.0805      2.00000
     44     -18.0484      2.00000
     45     -18.0280      2.00000
     46     -18.0105      2.00000
     47     -17.9832      2.00000
     48     -17.9337      2.00000
     49     -17.8679      2.00000
     50     -17.6449      2.00000
     51     -17.6052      2.00000
     52     -17.5842      2.00000
     53     -17.4771      2.00000
     54     -17.4560      2.00000
     55     -17.4413      2.00000
     56     -17.4119      2.00000
     57     -17.4039      2.00000
     58     -17.3744      2.00000
     59     -17.3397      2.00000
     60     -17.3339      2.00000
     61     -17.3177      2.00000
     62     -17.2912      2.00000
     63     -17.2798      2.00000
     64     -17.2628      2.00000
     65     -17.2522      2.00000
     66     -17.2281      2.00000
     67     -17.2206      2.00000
     68     -17.2169      2.00000
     69     -17.1824      2.00000
     70     -17.1724      2.00000
     71     -17.1489      2.00000
     72     -17.1413      2.00000
     73     -17.1203      2.00000
     74     -17.1157      2.00000
     75     -17.1070      2.00000
     76     -17.0983      2.00000
     77     -17.0881      2.00000
     78     -17.0746      2.00000
     79     -17.0604      2.00000
     80     -17.0518      2.00000
     81     -17.0404      2.00000
     82     -17.0284      2.00000
     83     -17.0138      2.00000
     84     -17.0109      2.00000
     85     -17.0003      2.00000
     86     -16.9885      2.00000
     87     -16.9830      2.00000
     88     -16.9751      2.00000
     89     -16.9673      2.00000
     90     -16.9502      2.00000
     91     -16.9455      2.00000
     92     -16.9335      2.00000
     93     -16.9130      2.00000
     94     -16.9056      2.00000
     95     -16.8872      2.00000
     96     -16.8801      2.00000
     97     -16.8772      2.00000
     98     -16.8613      2.00000
     99     -16.8558      2.00000
    100     -16.8431      2.00000
    101     -16.8368      2.00000
    102     -16.8252      2.00000
    103     -16.8194      2.00000
    104     -16.8061      2.00000
    105     -16.8005      2.00000
    106     -16.7850      2.00000
    107     -16.7749      2.00000
    108     -16.7699      2.00000
    109     -16.7639      2.00000
    110     -16.7633      2.00000
    111     -16.7513      2.00000
    112     -16.7406      2.00000
    113     -16.7231      2.00000
    114     -16.7172      2.00000
    115     -16.7148      2.00000
    116     -16.7065      2.00000
    117     -16.6917      2.00000
    118     -16.6860      2.00000
    119     -16.6706      2.00000
    120     -16.6482      2.00000
    121     -16.6420      2.00000
    122     -16.6302      2.00000
    123     -16.6198      2.00000
    124     -16.6077      2.00000
    125     -16.5983      2.00000
    126     -16.5935      2.00000
    127     -16.5921      2.00000
    128     -16.5742      2.00000
    129     -16.5586      2.00000
    130     -16.5550      2.00000
    131     -16.5449      2.00000
    132     -16.5112      2.00000
    133     -16.4986      2.00000
    134     -16.4755      2.00000
    135     -16.4461      2.00000
    136     -16.4142      2.00000
    137     -16.4036      2.00000
    138     -16.3863      2.00000
    139     -16.3614      2.00000
    140     -15.6657      2.00000
    141     -15.6015      2.00000
    142     -15.5816      2.00000
    143     -15.5784      2.00000
    144     -15.5187      2.00000
    145     -15.5162      2.00000
    146     -15.5051      2.00000
    147     -15.4848      2.00000
    148     -15.4611      2.00000
    149     -15.4405      2.00000
    150     -15.4083      2.00000
    151     -15.4007      2.00000
    152     -15.3390      2.00000
    153     -15.3340      2.00000
    154     -15.3162      2.00000
    155     -15.3103      2.00000
    156     -15.2933      2.00000
    157     -15.2792      2.00000
    158     -15.2766      2.00000
    159     -15.2615      2.00000
    160     -15.2554      2.00000
    161     -15.2246      2.00000
    162     -15.2169      2.00000
    163     -15.2024      2.00000
    164     -15.1940      2.00000
    165     -15.1841      2.00000
    166     -15.1533      2.00000
    167     -15.1449      2.00000
    168     -15.1381      2.00000
    169     -15.1167      2.00000
    170     -15.1131      2.00000
    171     -15.1061      2.00000
    172     -15.0895      2.00000
    173     -15.0673      2.00000
    174     -15.0614      2.00000
    175     -15.0551      2.00000
    176     -15.0151      2.00000
    177     -15.0119      2.00000
    178     -15.0039      2.00000
    179     -14.9778      2.00000
    180     -14.9618      2.00000
    181     -14.9533      2.00000
    182     -14.9376      2.00000
    183     -14.9284      2.00000
    184     -14.9088      2.00000
    185     -14.9033      2.00000
    186     -14.8930      2.00000
    187     -14.8703      2.00000
    188     -14.8600      2.00000
    189     -14.8445      2.00000
    190     -14.8119      2.00000
    191     -14.7910      2.00000
    192     -14.7860      2.00000
    193     -14.7613      2.00000
    194     -14.7450      2.00000
    195     -14.5927      2.00000
    196     -14.5199      2.00000
    197     -14.4730      2.00000
    198     -13.8213      2.00000
    199      -8.0766      2.00000
    200      -5.3686      2.00000
    201      -5.2576      2.00000
    202      -5.2235      2.00000
    203      -5.1153      2.00000
    204      -5.0445      2.00000
    205      -5.0285      2.00000
    206      -4.9944      2.00000
    207      -4.9429      2.00000
    208      -4.9213      2.00000
    209      -4.9025      2.00000
    210      -4.8118      2.00000
    211      -4.8023      2.00000
    212      -4.7728      2.00000
    213      -4.7098      2.00000
    214      -4.6883      2.00000
    215      -4.6698      2.00000
    216      -4.6224      2.00000
    217      -4.5514      2.00000
    218      -3.7259      2.00000
    219      -3.4929      2.00000
    220      -3.3696      2.00000
    221      -3.2653      2.00000
    222      -3.2377      2.00000
    223      -3.1441      2.00000
    224      -3.1121      2.00000
    225      -3.1097      2.00000
    226      -3.0607      2.00000
    227      -3.0526      2.00000
    228      -3.0082      2.00000
    229      -2.9908      2.00000
    230      -2.9797      2.00000
    231      -2.9688      2.00000
    232      -2.9542      2.00000
    233      -2.9017      2.00000
    234      -2.8854      2.00000
    235      -2.8758      2.00000
    236      -2.8269      2.00000
    237      -2.8091      2.00000
    238      -2.7779      2.00000
    239      -2.7583      2.00000
    240      -2.7481      2.00000
    241      -2.7450      2.00000
    242      -2.7281      2.00000
    243      -2.7071      2.00000
    244      -2.6936      2.00000
    245      -2.6887      2.00000
    246      -2.6754      2.00000
    247      -2.6547      2.00000
    248      -2.6385      2.00000
    249      -2.6270      2.00000
    250      -2.6238      2.00000
    251      -2.6060      2.00000
    252      -2.5816      2.00000
    253      -2.5532      2.00000
    254      -2.5356      2.00000
    255      -2.5278      2.00000
    256      -2.5016      2.00000
    257      -2.4946      2.00000
    258      -2.4755      2.00000
    259      -2.4544      2.00000
    260      -2.4127      2.00000
    261      -2.3979      2.00000
    262      -2.3785      2.00000
    263      -2.3537      2.00000
    264      -2.3362      2.00000
    265      -2.3012      2.00000
    266      -2.2787      2.00000
    267      -2.2414      2.00000
    268      -2.2312      2.00000
    269      -2.2137      2.00000
    270      -2.1906      2.00000
    271      -2.1794      2.00000
    272      -2.1541      2.00000
    273      -2.1262      2.00000
    274      -2.1102      2.00000
    275      -2.0758      2.00000
    276      -1.9952      2.00000
    277      -1.7153      2.00000
    278      -1.6656      2.00000
    279      -1.2078      2.00000
    280      -1.1586      2.00000
    281      -1.0453      2.00000
    282      -1.0241      2.00000
    283      -0.9597      2.00000
    284      -0.9513      2.00000
    285      -0.9154      2.00000
    286      -0.8831      2.00000
    287      -0.8441      2.00000
    288      -0.8286      2.00000
    289      -0.8043      2.00000
    290      -0.7771      2.00000
    291      -0.7550      2.00000
    292      -0.7336      2.00000
    293      -0.7149      2.00000
    294      -0.6935      2.00000
    295      -0.6809      2.00000
    296      -0.6741      2.00000
    297      -0.6538      2.00000
    298      -0.6350      2.00000
    299      -0.6202      2.00000
    300      -0.6060      2.00000
    301      -0.5854      2.00000
    302      -0.5703      2.00000
    303      -0.5578      2.00000
    304      -0.5312      2.00000
    305      -0.5152      2.00000
    306      -0.4899      2.00000
    307      -0.4735      2.00000
    308      -0.4558      2.00000
    309      -0.4396      2.00000
    310      -0.4302      2.00000
    311      -0.4135      2.00000
    312      -0.3970      2.00000
    313      -0.3638      2.00000
    314      -0.3546      2.00000
    315      -0.3502      2.00000
    316      -0.3295      2.00000
    317      -0.3191      2.00000
    318      -0.3106      2.00000
    319      -0.2879      2.00000
    320      -0.2782      2.00000
    321      -0.2652      2.00000
    322      -0.2404      2.00000
    323      -0.2258      2.00000
    324      -0.2133      2.00000
    325      -0.2105      2.00000
    326      -0.2003      2.00000
    327      -0.1821      2.00000
    328      -0.1643      2.00000
    329      -0.1435      2.00000
    330      -0.1305      2.00000
    331      -0.1127      2.00000
    332      -0.0989      2.00000
    333      -0.0824      2.00000
    334      -0.0395      2.00000
    335      -0.0262      2.00000
    336      -0.0125      2.00000
    337       0.0117      2.00000
    338       0.0182      2.00000
    339       0.0246      2.00000
    340       0.0480      2.00000
    341       0.0633      2.00000
    342       0.0774      2.00000
    343       0.1239      2.00000
    344       0.1405      2.00000
    345       0.1671      2.00000
    346       0.1688      2.00000
    347       0.1851      2.00000
    348       0.2216      2.00000
    349       0.2347      2.00000
    350       0.2462      2.00000
    351       0.2618      2.00000
    352       0.2831      2.00000
    353       0.2945      2.00000
    354       0.3170      2.00000
    355       0.3456      2.00000
    356       0.3727      2.00000
    357       0.4090      2.00000
    358       0.4184      2.00000
    359       0.4464      2.00000
    360       0.4680      2.00000
    361       0.4771      2.00000
    362       0.5088      2.00000
    363       0.5435      2.00000
    364       0.5679      2.00000
    365       0.6230      2.00000
    366       0.6654      2.00000
    367       0.6851      2.00000
    368       0.7093      2.00000
    369       0.7882      2.00000
    370       0.8207      2.00000
    371       0.8886      2.00000
    372       0.9192      2.00000
    373       0.9555      2.00000
    374       0.9814      2.00000
    375       1.0130      2.00000
    376       1.0548      2.00000
    377       1.0729      2.00000
    378       1.0801      2.00000
    379       1.1059      2.00000
    380       1.1151      2.00000
    381       1.1307      2.00000
    382       1.1419      2.00000
    383       1.1772      2.00000
    384       1.1994      2.00000
    385       1.2136      2.00000
    386       1.2228      2.00000
    387       1.2307      2.00000
    388       1.2533      2.00000
    389       1.2657      2.00000
    390       1.2805      2.00000
    391       1.2902      2.00000
    392       1.2988      2.00000
    393       1.3151      2.00000
    394       1.3297      2.00000
    395       1.3516      2.00000
    396       1.3641      2.00000
    397       1.3878      2.00000
    398       1.4009      2.00000
    399       1.4065      2.00000
    400       1.4188      2.00000
    401       1.4264      2.00000
    402       1.4421      2.00000
    403       1.4553      2.00000
    404       1.4702      2.00000
    405       1.4776      2.00000
    406       1.4948      2.00000
    407       1.5019      2.00000
    408       1.5057      2.00000
    409       1.5501      2.00000
    410       1.5584      2.00000
    411       1.5659      2.00000
    412       1.5889      2.00000
    413       1.6026      2.00000
    414       1.6135      2.00000
    415       1.6242      2.00000
    416       1.6621      2.00000
    417       1.6857      2.00000
    418       1.7099      2.00000
    419       1.7156      2.00000
    420       1.7235      2.00000
    421       1.7430      2.00000
    422       1.7594      2.00000
    423       1.7730      2.00000
    424       1.7911      2.00000
    425       1.8167      2.00000
    426       1.8748      2.00000
    427       1.9123      2.00000
    428       1.9406      2.00000
    429       1.9863      2.00000
    430       2.0210      2.00000
    431       2.0926      2.00000
    432       2.2421      2.00000
    433       6.8499      0.00000
    434       7.7251      0.00000
    435       7.8778      0.00000
    436       8.0506      0.00000
    437       8.1114      0.00000
    438       8.2168      0.00000
    439       8.2307      0.00000
    440       8.2976      0.00000
    441       8.3839      0.00000
    442       8.3997      0.00000
    443       8.4447      0.00000
    444       8.4916      0.00000
    445       8.5350      0.00000
    446       8.5642      0.00000
    447       8.6158      0.00000
    448       8.6254      0.00000
    449       8.6632      0.00000
    450       8.6810      0.00000
    451       8.7261      0.00000
    452       8.7505      0.00000
    453       8.7593      0.00000
    454       8.7939      0.00000
    455       8.8038      0.00000
    456       8.8408      0.00000
    457       8.8755      0.00000
    458       8.8898      0.00000
    459       8.8997      0.00000
    460       8.9181      0.00000
    461       8.9414      0.00000
    462       8.9578      0.00000
    463       8.9904      0.00000
    464       9.0086      0.00000
    465       9.0170      0.00000
    466       9.0343      0.00000
    467       9.0772      0.00000
    468       9.1115      0.00000
    469       9.1186      0.00000
    470       9.1322      0.00000
    471       9.1452      0.00000
    472       9.1549      0.00000
    473       9.1638      0.00000
    474       9.1925      0.00000
    475       9.2025      0.00000
    476       9.2270      0.00000
    477       9.2380      0.00000
    478       9.2420      0.00000
    479       9.2663      0.00000
    480       9.2827      0.00000
    481       9.2912      0.00000
    482       9.3006      0.00000
    483       9.3066      0.00000
    484       9.3255      0.00000
    485       9.3452      0.00000
    486       9.3646      0.00000
    487       9.3675      0.00000
    488       9.3868      0.00000
    489       9.4067      0.00000
    490       9.4283      0.00000
    491       9.4301      0.00000
    492       9.4531      0.00000
    493       9.4566      0.00000
    494       9.4741      0.00000
    495       9.4897      0.00000
    496       9.4992      0.00000
    497       9.5139      0.00000
    498       9.5345      0.00000
    499       9.5426      0.00000
    500       9.5533      0.00000
    501       9.5627      0.00000
    502       9.5794      0.00000
    503       9.5919      0.00000
    504       9.5979      0.00000
    505       9.6147      0.00000
    506       9.6207      0.00000
    507       9.6502      0.00000
    508       9.6563      0.00000
    509       9.6686      0.00000
    510       9.6846      0.00000
    511       9.7112      0.00000
    512       9.7213      0.00000
    513       9.7364      0.00000
    514       9.7567      0.00000
    515       9.7654      0.00000
    516       9.7769      0.00000
    517       9.8177      0.00000
    518       9.8261      0.00000
    519       9.8671      0.00000
    520       9.8759      0.00000
    521       9.8873      0.00000
    522       9.9070      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2776      2.00000
      3     -36.2446      2.00000
      4     -36.2231      2.00000
      5     -36.1189      2.00000
      6     -36.1096      2.00000
      7     -36.1028      2.00000
      8     -36.0381      2.00000
      9     -36.0176      2.00000
     10     -35.8993      2.00000
     11     -35.8549      2.00000
     12     -35.8357      2.00000
     13     -35.8344      2.00000
     14     -35.8036      2.00000
     15     -35.7721      2.00000
     16     -35.7313      2.00000
     17     -35.7261      2.00000
     18     -35.7157      2.00000
     19     -35.7058      2.00000
     20     -35.6754      2.00000
     21     -35.6651      2.00000
     22     -35.6040      2.00000
     23     -35.5960      2.00000
     24     -35.5606      2.00000
     25     -35.5035      2.00000
     26     -35.5010      2.00000
     27     -35.4951      2.00000
     28     -35.4766      2.00000
     29     -35.4645      2.00000
     30     -35.4543      2.00000
     31     -19.8255      2.00000
     32     -18.6457      2.00000
     33     -18.5505      2.00000
     34     -18.4795      2.00000
     35     -18.3997      2.00000
     36     -18.3253      2.00000
     37     -18.3066      2.00000
     38     -18.2772      2.00000
     39     -18.2230      2.00000
     40     -18.1935      2.00000
     41     -18.1652      2.00000
     42     -18.0892      2.00000
     43     -18.0816      2.00000
     44     -18.0549      2.00000
     45     -18.0274      2.00000
     46     -18.0110      2.00000
     47     -17.9838      2.00000
     48     -17.9300      2.00000
     49     -17.8674      2.00000
     50     -17.6658      2.00000
     51     -17.6228      2.00000
     52     -17.5086      2.00000
     53     -17.4730      2.00000
     54     -17.4562      2.00000
     55     -17.4456      2.00000
     56     -17.4180      2.00000
     57     -17.4076      2.00000
     58     -17.3813      2.00000
     59     -17.3675      2.00000
     60     -17.3316      2.00000
     61     -17.3219      2.00000
     62     -17.3070      2.00000
     63     -17.2784      2.00000
     64     -17.2571      2.00000
     65     -17.2449      2.00000
     66     -17.2272      2.00000
     67     -17.2162      2.00000
     68     -17.2062      2.00000
     69     -17.1861      2.00000
     70     -17.1717      2.00000
     71     -17.1550      2.00000
     72     -17.1473      2.00000
     73     -17.1302      2.00000
     74     -17.1105      2.00000
     75     -17.1031      2.00000
     76     -17.0957      2.00000
     77     -17.0759      2.00000
     78     -17.0694      2.00000
     79     -17.0634      2.00000
     80     -17.0447      2.00000
     81     -17.0315      2.00000
     82     -17.0287      2.00000
     83     -17.0236      2.00000
     84     -17.0035      2.00000
     85     -16.9989      2.00000
     86     -16.9882      2.00000
     87     -16.9740      2.00000
     88     -16.9700      2.00000
     89     -16.9598      2.00000
     90     -16.9442      2.00000
     91     -16.9388      2.00000
     92     -16.9360      2.00000
     93     -16.9323      2.00000
     94     -16.9184      2.00000
     95     -16.9003      2.00000
     96     -16.8924      2.00000
     97     -16.8798      2.00000
     98     -16.8651      2.00000
     99     -16.8542      2.00000
    100     -16.8449      2.00000
    101     -16.8403      2.00000
    102     -16.8278      2.00000
    103     -16.8203      2.00000
    104     -16.8032      2.00000
    105     -16.7934      2.00000
    106     -16.7820      2.00000
    107     -16.7774      2.00000
    108     -16.7695      2.00000
    109     -16.7604      2.00000
    110     -16.7548      2.00000
    111     -16.7477      2.00000
    112     -16.7416      2.00000
    113     -16.7250      2.00000
    114     -16.7187      2.00000
    115     -16.7129      2.00000
    116     -16.7089      2.00000
    117     -16.6902      2.00000
    118     -16.6806      2.00000
    119     -16.6731      2.00000
    120     -16.6535      2.00000
    121     -16.6382      2.00000
    122     -16.6294      2.00000
    123     -16.6188      2.00000
    124     -16.6081      2.00000
    125     -16.6052      2.00000
    126     -16.5917      2.00000
    127     -16.5860      2.00000
    128     -16.5794      2.00000
    129     -16.5634      2.00000
    130     -16.5541      2.00000
    131     -16.5417      2.00000
    132     -16.5264      2.00000
    133     -16.4914      2.00000
    134     -16.4668      2.00000
    135     -16.4473      2.00000
    136     -16.4152      2.00000
    137     -16.4031      2.00000
    138     -16.3824      2.00000
    139     -16.3648      2.00000
    140     -15.6575      2.00000
    141     -15.6207      2.00000
    142     -15.5579      2.00000
    143     -15.5520      2.00000
    144     -15.5468      2.00000
    145     -15.5193      2.00000
    146     -15.5029      2.00000
    147     -15.4925      2.00000
    148     -15.4623      2.00000
    149     -15.4393      2.00000
    150     -15.4163      2.00000
    151     -15.3817      2.00000
    152     -15.3456      2.00000
    153     -15.3300      2.00000
    154     -15.3207      2.00000
    155     -15.3045      2.00000
    156     -15.2926      2.00000
    157     -15.2823      2.00000
    158     -15.2722      2.00000
    159     -15.2703      2.00000
    160     -15.2549      2.00000
    161     -15.2298      2.00000
    162     -15.2204      2.00000
    163     -15.2131      2.00000
    164     -15.1869      2.00000
    165     -15.1808      2.00000
    166     -15.1520      2.00000
    167     -15.1447      2.00000
    168     -15.1360      2.00000
    169     -15.1267      2.00000
    170     -15.1077      2.00000
    171     -15.0972      2.00000
    172     -15.0852      2.00000
    173     -15.0719      2.00000
    174     -15.0608      2.00000
    175     -15.0552      2.00000
    176     -15.0225      2.00000
    177     -15.0163      2.00000
    178     -15.0064      2.00000
    179     -14.9744      2.00000
    180     -14.9677      2.00000
    181     -14.9416      2.00000
    182     -14.9337      2.00000
    183     -14.9272      2.00000
    184     -14.9086      2.00000
    185     -14.9012      2.00000
    186     -14.8952      2.00000
    187     -14.8726      2.00000
    188     -14.8597      2.00000
    189     -14.8403      2.00000
    190     -14.8153      2.00000
    191     -14.7955      2.00000
    192     -14.7829      2.00000
    193     -14.7586      2.00000
    194     -14.7473      2.00000
    195     -14.5923      2.00000
    196     -14.5200      2.00000
    197     -14.4731      2.00000
    198     -13.8239      2.00000
    199      -8.0764      2.00000
    200      -5.3637      2.00000
    201      -5.2898      2.00000
    202      -5.1882      2.00000
    203      -5.1192      2.00000
    204      -5.0463      2.00000
    205      -5.0229      2.00000
    206      -4.9876      2.00000
    207      -4.9419      2.00000
    208      -4.9260      2.00000
    209      -4.8995      2.00000
    210      -4.8217      2.00000
    211      -4.7938      2.00000
    212      -4.7848      2.00000
    213      -4.7087      2.00000
    214      -4.6899      2.00000
    215      -4.6675      2.00000
    216      -4.6173      2.00000
    217      -4.5520      2.00000
    218      -3.7053      2.00000
    219      -3.5199      2.00000
    220      -3.3626      2.00000
    221      -3.2695      2.00000
    222      -3.2173      2.00000
    223      -3.1410      2.00000
    224      -3.1321      2.00000
    225      -3.0765      2.00000
    226      -3.0467      2.00000
    227      -3.0359      2.00000
    228      -3.0083      2.00000
    229      -2.9858      2.00000
    230      -2.9781      2.00000
    231      -2.9650      2.00000
    232      -2.9483      2.00000
    233      -2.9266      2.00000
    234      -2.8823      2.00000
    235      -2.8572      2.00000
    236      -2.8372      2.00000
    237      -2.8146      2.00000
    238      -2.8022      2.00000
    239      -2.7637      2.00000
    240      -2.7599      2.00000
    241      -2.7493      2.00000
    242      -2.7420      2.00000
    243      -2.7234      2.00000
    244      -2.7080      2.00000
    245      -2.6867      2.00000
    246      -2.6770      2.00000
    247      -2.6531      2.00000
    248      -2.6429      2.00000
    249      -2.6319      2.00000
    250      -2.6116      2.00000
    251      -2.6026      2.00000
    252      -2.5890      2.00000
    253      -2.5492      2.00000
    254      -2.5377      2.00000
    255      -2.5306      2.00000
    256      -2.5149      2.00000
    257      -2.4922      2.00000
    258      -2.4621      2.00000
    259      -2.4483      2.00000
    260      -2.4122      2.00000
    261      -2.3927      2.00000
    262      -2.3844      2.00000
    263      -2.3652      2.00000
    264      -2.3337      2.00000
    265      -2.2955      2.00000
    266      -2.2783      2.00000
    267      -2.2539      2.00000
    268      -2.2395      2.00000
    269      -2.2220      2.00000
    270      -2.1840      2.00000
    271      -2.1567      2.00000
    272      -2.1447      2.00000
    273      -2.1253      2.00000
    274      -2.1048      2.00000
    275      -2.0691      2.00000
    276      -1.9983      2.00000
    277      -1.7255      2.00000
    278      -1.6688      2.00000
    279      -1.2131      2.00000
    280      -1.1434      2.00000
    281      -1.0402      2.00000
    282      -1.0317      2.00000
    283      -0.9640      2.00000
    284      -0.9467      2.00000
    285      -0.9113      2.00000
    286      -0.8713      2.00000
    287      -0.8607      2.00000
    288      -0.8250      2.00000
    289      -0.7965      2.00000
    290      -0.7789      2.00000
    291      -0.7582      2.00000
    292      -0.7492      2.00000
    293      -0.7256      2.00000
    294      -0.7116      2.00000
    295      -0.6947      2.00000
    296      -0.6877      2.00000
    297      -0.6602      2.00000
    298      -0.6268      2.00000
    299      -0.6209      2.00000
    300      -0.6107      2.00000
    301      -0.5891      2.00000
    302      -0.5757      2.00000
    303      -0.5530      2.00000
    304      -0.5264      2.00000
    305      -0.5139      2.00000
    306      -0.4972      2.00000
    307      -0.4589      2.00000
    308      -0.4544      2.00000
    309      -0.4398      2.00000
    310      -0.4089      2.00000
    311      -0.3931      2.00000
    312      -0.3841      2.00000
    313      -0.3670      2.00000
    314      -0.3597      2.00000
    315      -0.3561      2.00000
    316      -0.3175      2.00000
    317      -0.3138      2.00000
    318      -0.3057      2.00000
    319      -0.2936      2.00000
    320      -0.2829      2.00000
    321      -0.2656      2.00000
    322      -0.2472      2.00000
    323      -0.2382      2.00000
    324      -0.2192      2.00000
    325      -0.2152      2.00000
    326      -0.1802      2.00000
    327      -0.1754      2.00000
    328      -0.1603      2.00000
    329      -0.1462      2.00000
    330      -0.1383      2.00000
    331      -0.1158      2.00000
    332      -0.1002      2.00000
    333      -0.0965      2.00000
    334      -0.0719      2.00000
    335      -0.0351      2.00000
    336      -0.0175      2.00000
    337       0.0089      2.00000
    338       0.0133      2.00000
    339       0.0443      2.00000
    340       0.0586      2.00000
    341       0.0725      2.00000
    342       0.0937      2.00000
    343       0.1119      2.00000
    344       0.1310      2.00000
    345       0.1654      2.00000
    346       0.1840      2.00000
    347       0.1939      2.00000
    348       0.2116      2.00000
    349       0.2342      2.00000
    350       0.2472      2.00000
    351       0.2740      2.00000
    352       0.2902      2.00000
    353       0.3153      2.00000
    354       0.3273      2.00000
    355       0.3352      2.00000
    356       0.3789      2.00000
    357       0.4080      2.00000
    358       0.4147      2.00000
    359       0.4438      2.00000
    360       0.4689      2.00000
    361       0.4802      2.00000
    362       0.5124      2.00000
    363       0.5409      2.00000
    364       0.5669      2.00000
    365       0.6209      2.00000
    366       0.6682      2.00000
    367       0.6891      2.00000
    368       0.7093      2.00000
    369       0.7574      2.00000
    370       0.8646      2.00000
    371       0.8920      2.00000
    372       0.9231      2.00000
    373       0.9597      2.00000
    374       0.9902      2.00000
    375       1.0040      2.00000
    376       1.0292      2.00000
    377       1.0521      2.00000
    378       1.0784      2.00000
    379       1.0876      2.00000
    380       1.1190      2.00000
    381       1.1411      2.00000
    382       1.1487      2.00000
    383       1.1824      2.00000
    384       1.2010      2.00000
    385       1.2057      2.00000
    386       1.2231      2.00000
    387       1.2375      2.00000
    388       1.2487      2.00000
    389       1.2658      2.00000
    390       1.2794      2.00000
    391       1.2918      2.00000
    392       1.3122      2.00000
    393       1.3143      2.00000
    394       1.3260      2.00000
    395       1.3479      2.00000
    396       1.3734      2.00000
    397       1.3947      2.00000
    398       1.3981      2.00000
    399       1.4101      2.00000
    400       1.4306      2.00000
    401       1.4344      2.00000
    402       1.4492      2.00000
    403       1.4658      2.00000
    404       1.4730      2.00000
    405       1.4753      2.00000
    406       1.4942      2.00000
    407       1.5090      2.00000
    408       1.5137      2.00000
    409       1.5493      2.00000
    410       1.5575      2.00000
    411       1.5815      2.00000
    412       1.5841      2.00000
    413       1.5951      2.00000
    414       1.6130      2.00000
    415       1.6329      2.00000
    416       1.6514      2.00000
    417       1.6743      2.00000
    418       1.7060      2.00000
    419       1.7145      2.00000
    420       1.7216      2.00000
    421       1.7445      2.00000
    422       1.7604      2.00000
    423       1.7754      2.00000
    424       1.7883      2.00000
    425       1.8176      2.00000
    426       1.8784      2.00000
    427       1.9130      2.00000
    428       1.9423      2.00000
    429       1.9867      2.00000
    430       2.0202      2.00000
    431       2.0497      2.00000
    432       2.2435      2.00000
    433       6.8154      0.00000
    434       7.7614      0.00000
    435       7.8600      0.00000
    436       8.0346      0.00000
    437       8.0897      0.00000
    438       8.1889      0.00000
    439       8.2513      0.00000
    440       8.3213      0.00000
    441       8.4156      0.00000
    442       8.4441      0.00000
    443       8.4669      0.00000
    444       8.5028      0.00000
    445       8.5319      0.00000
    446       8.5452      0.00000
    447       8.5929      0.00000
    448       8.6221      0.00000
    449       8.6384      0.00000
    450       8.6571      0.00000
    451       8.7025      0.00000
    452       8.7272      0.00000
    453       8.7544      0.00000
    454       8.7903      0.00000
    455       8.8301      0.00000
    456       8.8476      0.00000
    457       8.8645      0.00000
    458       8.8804      0.00000
    459       8.8879      0.00000
    460       8.9421      0.00000
    461       8.9636      0.00000
    462       8.9771      0.00000
    463       8.9976      0.00000
    464       9.0007      0.00000
    465       9.0260      0.00000
    466       9.0355      0.00000
    467       9.0668      0.00000
    468       9.0940      0.00000
    469       9.1095      0.00000
    470       9.1352      0.00000
    471       9.1451      0.00000
    472       9.1515      0.00000
    473       9.1559      0.00000
    474       9.2010      0.00000
    475       9.2057      0.00000
    476       9.2238      0.00000
    477       9.2397      0.00000
    478       9.2563      0.00000
    479       9.2639      0.00000
    480       9.2718      0.00000
    481       9.2857      0.00000
    482       9.2898      0.00000
    483       9.3153      0.00000
    484       9.3326      0.00000
    485       9.3427      0.00000
    486       9.3524      0.00000
    487       9.3701      0.00000
    488       9.3918      0.00000
    489       9.3968      0.00000
    490       9.4167      0.00000
    491       9.4315      0.00000
    492       9.4473      0.00000
    493       9.4673      0.00000
    494       9.4733      0.00000
    495       9.4814      0.00000
    496       9.4901      0.00000
    497       9.5090      0.00000
    498       9.5359      0.00000
    499       9.5425      0.00000
    500       9.5670      0.00000
    501       9.5703      0.00000
    502       9.5800      0.00000
    503       9.5937      0.00000
    504       9.6130      0.00000
    505       9.6174      0.00000
    506       9.6256      0.00000
    507       9.6552      0.00000
    508       9.6578      0.00000
    509       9.6813      0.00000
    510       9.6973      0.00000
    511       9.7076      0.00000
    512       9.7360      0.00000
    513       9.7482      0.00000
    514       9.7613      0.00000
    515       9.7685      0.00000
    516       9.7901      0.00000
    517       9.8141      0.00000
    518       9.8300      0.00000
    519       9.8567      0.00000
    520       9.8809      0.00000
    521       9.8961      0.00000
    522       9.9364      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.029  -8.514   0.025   0.020  10.234  -0.034  -0.026
 -0.065   0.083   0.025  -8.591  -0.053  -0.034  10.337   0.071
 -0.043   0.055   0.020  -0.053  -8.545  -0.026   0.071  10.276
 -0.029   0.037  10.234  -0.034  -0.026 -12.150   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.289  -0.096
  0.055  -0.070  -0.026   0.071  10.276   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.086   0.248   0.166  -0.037   0.109   0.073
  0.522   0.137  -0.081   0.232   0.155  -0.020   0.060   0.040
 -0.086  -0.081   2.211  -0.036  -0.044   0.262  -0.036  -0.030
  0.248   0.232  -0.036   2.376   0.112  -0.035   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.030   0.080   0.307
 -0.037  -0.020   0.262  -0.035  -0.030   0.035  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.030   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16919.38593-16803.43677-15798.96616    29.12702   -14.17626   -33.93416
  Hartree  5578.40703  5619.67662  6134.16970     8.21219     5.44825    -9.36565
  E(xc)   -4053.78735 -4053.21191 -4049.07688     0.19833    -0.21965    -0.06313
  Local   -1934.71205 -2067.88244 -3543.72285   -25.78831    -2.34713    36.16737
  n-local -2184.43281 -2183.47319 -2197.64087     0.91940     0.66573    -1.01745
  augment  1164.20323  1162.57177  1165.96667    -0.93046     0.59777     0.56671
  Kinetic 15137.38088 15111.80813 15076.71581   -15.40054     9.32737     6.72368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42352   -50.04429   -48.65110    -3.66237    -0.70392    -0.92263
  in kB     -47.35205   -48.93696   -47.57460    -3.58134    -0.68835    -0.90222
  external pressure =      -47.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.951E+02 0.426E+01 0.959E+02   -.113E+03 0.511E+01 -.123E+03   0.177E+02 -.937E+01 0.267E+02   -.195E-04 0.579E-04 -.732E-03
   0.115E+03 0.222E+01 0.106E+03   -.135E+03 0.507E+01 -.133E+03   0.206E+02 -.728E+01 0.266E+02   0.947E-04 0.137E-04 0.581E-03
   0.105E+03 -.604E-01 0.945E+02   -.123E+03 0.101E+02 -.121E+03   0.174E+02 -.995E+01 0.258E+02   0.313E-03 -.657E-04 0.259E-03
   -.944E+02 -.340E+01 -.994E+02   0.111E+03 -.796E+01 0.126E+03   -.164E+02 0.114E+02 -.269E+02   -.553E-04 -.265E-04 -.900E-05
   -.104E+03 -.691E+01 -.110E+03   0.122E+03 -.274E+01 0.138E+03   -.179E+02 0.954E+01 -.280E+02   -.321E-03 0.454E-04 0.301E-03
   -.885E+02 -.196E+01 -.106E+03   0.105E+03 -.878E+01 0.133E+03   -.166E+02 0.107E+02 -.277E+02   -.141E-03 0.442E-04 -.743E-03
   -.504E+02 0.789E+02 0.962E+02   0.514E+02 -.987E+02 -.123E+03   -.981E+00 0.198E+02 0.266E+02   -.442E-04 -.334E-04 -.714E-03
   -.670E+02 0.937E+02 0.106E+03   0.712E+02 -.115E+03 -.134E+03   -.413E+01 0.215E+02 0.271E+02   -.177E-04 0.400E-03 0.803E-03
   -.550E+02 0.890E+02 0.906E+02   0.554E+02 -.109E+03 -.116E+03   -.460E+00 0.200E+02 0.255E+02   -.148E-03 0.330E-03 0.196E-03
   0.509E+02 -.778E+02 -.920E+02   -.493E+02 0.975E+02 0.118E+03   -.160E+01 -.197E+02 -.264E+02   0.548E-04 -.953E-04 0.432E-04
   0.623E+02 -.817E+02 -.110E+03   -.641E+02 0.102E+03 0.138E+03   0.167E+01 -.199E+02 -.278E+02   0.303E-03 -.245E-03 0.256E-03
   0.448E+02 -.759E+02 -.105E+03   -.439E+02 0.958E+02 0.133E+03   -.869E+00 -.198E+02 -.275E+02   0.477E-04 -.134E-03 -.739E-03
   -.419E+02 -.821E+02 0.961E+02   0.585E+02 0.922E+02 -.123E+03   -.167E+02 -.101E+02 0.269E+02   0.643E-04 -.313E-04 -.729E-03
   -.532E+02 -.916E+02 0.106E+03   0.716E+02 0.103E+03 -.133E+03   -.184E+02 -.112E+02 0.274E+02   -.137E-03 -.302E-03 0.631E-03
   -.456E+02 -.883E+02 0.969E+02   0.628E+02 0.983E+02 -.123E+03   -.171E+02 -.983E+01 0.261E+02   -.829E-04 -.280E-03 0.297E-03
   0.436E+02 0.811E+02 -.100E+03   -.609E+02 -.884E+02 0.127E+03   0.173E+02 0.730E+01 -.268E+02   -.114E-03 0.374E-04 0.221E-03
   0.424E+02 0.883E+02 -.103E+03   -.599E+02 -.981E+02 0.130E+03   0.174E+02 0.964E+01 -.276E+02   -.618E-04 0.151E-03 0.282E-03
   0.416E+02 0.769E+02 -.107E+03   -.591E+02 -.859E+02 0.135E+03   0.174E+02 0.895E+01 -.278E+02   0.881E-04 0.963E-04 -.774E-03
   -.916E+02 -.672E+01 0.967E+02   0.109E+03 -.209E+01 -.124E+03   -.175E+02 0.881E+01 0.272E+02   0.217E-04 -.524E-04 -.612E-03
   -.884E+02 -.721E+01 0.110E+03   0.105E+03 -.369E+01 -.140E+03   -.165E+02 0.107E+02 0.295E+02   -.886E-03 0.244E-03 0.183E-02
   -.934E+02 -.265E+01 0.970E+02   0.111E+03 -.683E+01 -.123E+03   -.172E+02 0.948E+01 0.263E+02   -.457E-04 -.654E-04 -.492E-03
   0.852E+02 -.137E+01 -.107E+03   -.101E+03 0.122E+02 0.135E+03   0.161E+02 -.108E+02 -.274E+02   0.131E-03 -.603E-04 -.727E-03
   0.948E+02 -.929E+01 -.836E+02   -.110E+03 0.204E+02 0.111E+03   0.150E+02 -.110E+02 -.274E+02   0.130E-03 0.192E-03 0.105E-02
   0.862E+02 0.273E+01 -.106E+03   -.103E+03 0.767E+01 0.135E+03   0.163E+02 -.104E+02 -.284E+02   0.133E-03 0.337E-04 -.367E-03
   0.541E+02 -.795E+02 0.957E+02   -.548E+02 0.996E+02 -.123E+03   0.728E+00 -.201E+02 0.271E+02   0.552E-04 0.579E-04 -.628E-03
   0.542E+02 -.745E+02 0.106E+03   -.529E+02 0.944E+02 -.135E+03   -.123E+01 -.197E+02 0.284E+02   0.311E-03 -.724E-03 0.152E-02
   0.504E+02 -.796E+02 0.970E+02   -.506E+02 0.991E+02 -.123E+03   0.181E+00 -.195E+02 0.264E+02   0.120E-03 -.620E-05 -.513E-03
   -.438E+02 0.751E+02 -.106E+03   0.423E+02 -.946E+02 0.134E+03   0.153E+01 0.194E+02 -.273E+02   -.124E-04 0.156E-03 -.694E-03
   -.442E+02 0.809E+02 -.788E+02   0.420E+02 -.996E+02 0.105E+03   0.211E+01 0.188E+02 -.267E+02   -.184E-03 0.283E-03 0.111E-02
   -.465E+02 0.745E+02 -.106E+03   0.453E+02 -.941E+02 0.135E+03   0.114E+01 0.195E+02 -.285E+02   -.102E-03 0.187E-03 -.455E-03
   0.415E+02 0.869E+02 0.963E+02   -.583E+02 -.992E+02 -.123E+03   0.168E+02 0.123E+02 0.268E+02   -.798E-04 0.142E-04 -.483E-03
   0.443E+02 0.842E+02 0.108E+03   -.617E+02 -.935E+02 -.134E+03   0.173E+02 0.897E+01 0.268E+02   -.998E-04 -.662E-04 0.969E-03
   0.449E+02 0.833E+02 0.958E+02   -.618E+02 -.935E+02 -.122E+03   0.169E+02 0.102E+02 0.262E+02   -.817E-04 0.657E-04 -.517E-03
   -.445E+02 -.748E+02 -.106E+03   0.623E+02 0.837E+02 0.133E+03   -.178E+02 -.885E+01 -.271E+02   -.103E-03 -.980E-04 -.737E-03
   -.504E+02 -.479E+02 -.838E+02   0.662E+02 0.546E+02 0.109E+03   -.161E+02 -.717E+01 -.257E+02   0.402E-03 -.678E-03 0.148E-02
   -.424E+02 -.783E+02 -.103E+03   0.599E+02 0.875E+02 0.131E+03   -.175E+02 -.915E+01 -.281E+02   -.362E-04 -.162E-03 -.359E-03
   -.654E+02 -.233E+02 -.542E+01   0.910E+02 0.423E+02 0.568E+01   -.257E+02 -.191E+02 -.242E+00   0.530E-04 0.960E-04 -.568E-03
   -.664E+02 -.243E+02 0.934E+01   0.911E+02 0.450E+02 -.882E+01   -.246E+02 -.207E+02 -.508E+00   0.188E-03 -.282E-04 0.822E-03
   -.636E+02 -.226E+02 -.511E+01   0.891E+02 0.415E+02 0.572E+01   -.256E+02 -.190E+02 -.617E+00   0.770E-04 0.182E-03 -.151E-03
   0.649E+02 0.237E+02 -.202E+01   -.910E+02 -.425E+02 0.184E+01   0.260E+02 0.188E+02 0.187E+00   -.294E-04 -.139E-03 -.171E-03
   0.694E+02 0.239E+02 0.756E+01   -.945E+02 -.434E+02 -.844E+01   0.254E+02 0.197E+02 0.919E+00   -.187E-03 -.677E-03 0.568E-03
   0.628E+02 0.240E+02 -.223E+01   -.885E+02 -.432E+02 0.225E+01   0.257E+02 0.192E+02 -.681E-02   -.413E-04 -.101E-03 -.520E-03
   0.520E+02 -.413E+02 -.534E+01   -.813E+02 0.540E+02 0.541E+01   0.294E+02 -.127E+02 -.552E-01   -.142E-03 0.106E-04 -.592E-03
   0.597E+02 -.327E+02 0.710E+01   -.901E+02 0.448E+02 -.697E+01   0.302E+02 -.121E+02 -.137E+00   -.822E-04 -.188E-03 0.553E-03
   0.500E+02 -.444E+02 -.278E+01   -.790E+02 0.570E+02 0.326E+01   0.292E+02 -.126E+02 -.507E+00   -.315E-03 -.133E-04 -.474E-04
   -.531E+02 0.493E+02 -.312E+01   0.825E+02 -.622E+02 0.305E+01   -.293E+02 0.129E+02 0.610E-01   0.473E-04 0.102E-04 -.157E-03
   -.519E+02 0.358E+02 0.721E+01   0.824E+02 -.477E+02 -.783E+01   -.306E+02 0.120E+02 0.661E+00   0.205E-03 0.169E-03 0.615E-03
   -.523E+02 0.432E+02 -.266E+01   0.817E+02 -.558E+02 0.263E+01   -.295E+02 0.126E+02 0.468E-01   0.953E-04 -.279E-04 -.522E-03
   0.112E+02 0.657E+02 -.116E+01   -.751E+01 -.975E+02 0.841E+00   -.372E+01 0.318E+02 0.333E+00   0.419E-04 -.118E-03 -.577E-03
   -.855E+01 0.616E+02 0.151E+02   0.147E+02 -.931E+02 -.152E+02   -.618E+01 0.314E+02 0.176E+00   -.551E-04 -.154E-03 0.714E-03
   0.115E+02 0.666E+02 -.402E+01   -.770E+01 -.980E+02 0.433E+01   -.384E+01 0.315E+02 -.343E+00   0.816E-04 -.256E-03 -.139E-03
   -.925E+01 -.691E+02 -.108E+02   0.576E+01 0.101E+03 0.113E+02   0.349E+01 -.319E+02 -.550E+00   -.546E-04 0.177E-03 -.186E-03
   -.855E+01 -.648E+02 0.914E+00   0.404E+01 0.956E+02 -.647E+00   0.465E+01 -.313E+02 -.291E+00   -.306E-03 0.972E-03 0.644E-03
   -.105E+02 -.665E+02 -.461E+01   0.668E+01 0.983E+02 0.492E+01   0.383E+01 -.319E+02 -.295E+00   -.378E-04 0.115E-03 -.517E-03
   -.859E+02 0.130E+02 -.404E+00   0.114E+03 0.176E+01 -.655E+00   -.285E+02 -.147E+02 0.108E+01   0.949E-05 0.263E-04 -.617E-03
   -.827E+02 0.463E+01 0.326E+02   0.110E+03 0.108E+02 -.362E+02   -.275E+02 -.154E+02 0.358E+01   0.145E-03 0.311E-03 0.737E-03
   -.855E+02 0.114E+02 -.227E+00   0.114E+03 0.332E+01 -.389E+00   -.284E+02 -.148E+02 0.586E+00   0.974E-04 0.155E-03 -.179E-03
   0.856E+02 -.178E+02 -.153E+01   -.114E+03 0.315E+01 0.590E+00   0.285E+02 0.147E+02 0.932E+00   -.599E-04 -.688E-04 -.240E-03
   0.667E+02 -.497E+00 -.960E+01   -.929E+02 -.149E+02 0.112E+02   0.266E+02 0.153E+02 -.160E+01   -.191E-03 -.239E-03 0.781E-03
   0.857E+02 -.137E+02 0.383E-01   -.114E+03 -.104E+01 -.629E+00   0.284E+02 0.148E+02 0.610E+00   -.355E-04 -.544E-04 -.537E-03
   0.322E+02 -.803E+02 0.130E+01   -.592E+02 0.976E+02 -.250E+01   0.270E+02 -.173E+02 0.121E+01   -.973E-05 -.694E-05 -.605E-03
   0.414E+02 -.702E+02 0.165E+02   -.689E+02 0.862E+02 -.187E+02   0.274E+02 -.159E+02 0.209E+01   -.113E-03 -.751E-04 0.816E-03
   0.328E+02 -.808E+02 0.247E+01   -.598E+02 0.981E+02 -.340E+01   0.270E+02 -.173E+02 0.916E+00   0.352E-05 -.866E-04 -.191E-03
   -.326E+02 0.862E+02 -.881E+00   0.597E+02 -.104E+03 -.326E-01   -.272E+02 0.176E+02 0.917E+00   0.844E-04 -.591E-04 -.197E-03
   -.403E+02 0.626E+02 -.424E+01   0.671E+02 -.775E+02 0.562E+01   -.269E+02 0.152E+02 -.132E+01   0.222E-03 -.169E-03 0.701E-03
   -.311E+02 0.812E+02 -.281E+01   0.581E+02 -.985E+02 0.256E+01   -.270E+02 0.172E+02 0.271E+00   0.667E-04 -.111E-04 -.552E-03
   0.555E+02 0.679E+02 -.499E+01   -.570E+02 -.999E+02 0.454E+01   0.152E+01 0.321E+02 0.472E+00   0.209E-04 -.316E-04 -.618E-03
   0.494E+02 0.755E+02 0.187E+01   -.496E+02 -.108E+03 -.391E+00   -.720E-01 0.321E+02 -.164E+01   0.372E-04 0.227E-03 0.601E-03
   0.535E+02 0.678E+02 0.235E-01   -.550E+02 -.997E+02 -.218E+00   0.149E+01 0.321E+02 0.160E+00   0.790E-04 -.120E-03 -.108E-03
   -.550E+02 -.668E+02 0.963E+01   0.563E+02 0.988E+02 -.120E+02   -.137E+01 -.320E+02 0.240E+01   -.705E-04 -.267E-04 -.208E-03
   -.420E+02 -.557E+02 0.542E+01   0.421E+02 0.868E+02 -.569E+01   -.292E+00 -.316E+02 0.257E+00   -.176E-03 -.195E-03 0.669E-03
   -.545E+02 -.678E+02 0.108E+01   0.559E+02 0.998E+02 -.193E+01   -.141E+01 -.320E+02 0.870E+00   -.561E-04 0.216E-04 -.544E-03
   -.235E+00 0.113E+00 0.257E+02   0.239E+00 0.841E-01 -.584E+02   -.279E-02 -.197E+00 0.328E+02   0.891E-05 0.678E-05 -.655E-03
   -.444E+02 -.877E+02 0.264E+02   0.549E+02 0.116E+03 -.336E+02   -.104E+02 -.280E+02 0.667E+01   0.129E-03 0.224E-03 -.153E-04
   0.282E+00 0.413E+00 0.388E+02   -.394E+00 -.373E+00 -.711E+02   0.113E+00 -.386E-01 0.323E+02   0.159E-04 0.454E-04 -.238E-03
   0.310E+00 -.125E+01 0.115E+02   -.329E+00 0.201E+01 -.441E+02   0.202E-01 -.758E+00 0.327E+02   0.228E-04 0.616E-04 -.202E-03
   0.105E+02 0.189E+02 -.412E+01   -.291E+02 -.507E+02 -.115E+02   0.184E+02 0.314E+02 0.155E+02   0.116E-03 0.273E-03 0.945E-03
   -.461E-01 0.272E+00 0.298E+02   -.306E-02 -.259E+00 -.625E+02   0.490E-01 -.132E-01 0.328E+02   0.255E-05 0.138E-04 -.532E-03
   0.106E+03 0.447E+02 -.551E+01   -.104E+03 -.455E+02 0.548E+01   -.193E+01 0.818E+00 0.283E-01   0.254E-04 0.467E-04 -.665E-03
   0.119E+03 0.898E+02 0.109E+02   -.117E+03 -.895E+02 -.114E+02   -.269E+01 -.701E+00 0.532E+00   -.155E-03 0.695E-04 0.773E-03
   0.110E+03 0.506E+02 0.153E+02   -.108E+03 -.512E+02 -.143E+02   -.202E+01 0.657E+00 -.924E+00   0.792E-04 0.277E-03 0.345E-04
   -.111E+03 -.492E+02 -.117E+02   0.109E+03 0.501E+02 0.114E+02   0.191E+01 -.860E+00 0.348E+00   0.585E-05 0.183E-04 -.149E-03
   -.112E+03 -.492E+02 -.372E+01   0.109E+03 0.476E+02 0.354E+01   0.293E+01 0.126E+01 0.118E-01   -.128E-04 -.556E-03 0.656E-03
   -.108E+03 -.494E+02 0.598E+01   0.106E+03 0.501E+02 -.555E+01   0.197E+01 -.709E+00 -.434E+00   -.594E-04 -.102E-03 -.502E-03
   -.952E+02 0.700E+02 -.333E+01   0.949E+02 -.679E+02 0.333E+01   0.332E+00 -.213E+01 -.499E-02   -.706E-04 0.926E-05 -.659E-03
   -.997E+02 0.405E+02 0.286E+02   0.101E+03 -.390E+02 -.287E+02   -.371E+00 -.159E+01 0.152E+00   -.379E-04 0.312E-03 0.582E-03
   -.983E+02 0.720E+02 0.141E+02   0.980E+02 -.700E+02 -.132E+02   0.342E+00 -.206E+01 -.906E+00   -.329E-03 0.811E-04 0.306E-04
   0.917E+02 -.759E+02 -.143E+02   -.916E+02 0.738E+02 0.139E+02   -.119E+00 0.212E+01 0.404E+00   -.408E-04 -.193E-04 -.171E-03
   0.127E+03 -.830E+02 0.665E+01   -.122E+03 0.803E+02 -.649E+01   -.411E+01 0.268E+01 -.207E+00   0.396E-03 0.109E-03 0.700E-03
   0.956E+02 -.692E+02 0.476E+01   -.952E+02 0.671E+02 -.431E+01   -.330E+00 0.206E+01 -.442E+00   0.135E-03 0.103E-04 -.509E-03
   -.113E+02 -.118E+03 -.209E+01   0.968E+01 0.117E+03 0.215E+01   0.161E+01 0.136E+01 -.640E-01   0.600E-04 -.524E-04 -.657E-03
   0.333E+02 -.114E+03 0.244E+02   -.341E+02 0.113E+03 -.247E+02   0.436E+00 0.124E+01 0.282E+00   -.137E-04 -.219E-03 0.690E-03
   -.958E+01 -.120E+03 0.135E+02   0.800E+01 0.118E+03 -.126E+02   0.159E+01 0.135E+01 -.845E+00   0.242E-03 -.285E-03 0.567E-05
   0.116E+02 0.116E+03 -.210E+02   -.990E+01 -.115E+03 0.204E+02   -.172E+01 -.119E+01 0.622E+00   0.790E-04 0.638E-04 -.112E-03
   -.983E+01 0.134E+03 0.599E+01   0.866E+01 -.129E+03 -.602E+01   0.644E+00 -.423E+01 -.439E-03   -.226E-03 0.557E-03 0.555E-03
   0.123E+02 0.118E+03 0.571E+01   -.106E+02 -.116E+03 -.522E+01   -.164E+01 -.132E+01 -.489E+00   -.573E-04 0.137E-03 -.543E-03
   0.147E+01 0.607E+00 -.604E+02   -.117E+01 -.663E+00 0.598E+02   -.312E+00 0.623E-01 0.582E+00   -.603E-04 -.163E-03 0.480E-03
   -.500E+01 0.508E+01 -.462E+02   0.484E+01 -.509E+01 0.471E+02   0.175E+00 -.128E-01 -.784E+00   -.173E-03 -.104E-03 0.198E-03
   0.125E+01 0.149E+01 -.574E+02   -.120E+01 -.147E+01 0.576E+02   -.500E-01 -.247E-01 -.260E+00   -.136E-04 -.249E-05 -.706E-03
   0.334E+01 0.132E+02 0.423E+02   -.311E+01 -.130E+02 -.429E+02   -.227E+00 -.182E+00 0.585E+00   0.804E-04 0.363E-04 0.346E-03
   0.191E+01 -.466E+01 0.565E+02   -.198E+01 0.461E+01 -.561E+02   0.647E-01 0.690E-01 -.437E+00   0.169E-03 -.400E-04 0.502E-04
   -.320E+00 -.132E+00 0.473E+02   0.344E+00 0.128E+00 -.473E+02   -.253E-01 0.678E-02 0.312E-01   0.504E-05 -.159E-04 -.771E-03
   0.532E+01 0.177E+01 -.694E+02   -.516E+01 -.176E+01 0.692E+02   -.153E+00 -.116E-01 0.245E+00   0.310E-04 -.128E-05 -.486E-03
   0.504E+01 -.123E+02 -.328E+02   -.512E+01 0.123E+02 0.327E+02   0.774E-01 0.179E+00 0.180E-01   0.221E-03 0.995E-04 0.130E-02
   0.406E+00 0.170E+01 -.430E+02   -.428E+00 -.167E+01 0.439E+02   0.162E-01 -.227E-01 -.866E+00   0.436E-04 -.290E-04 -.398E-03
   -.557E+01 0.182E+01 0.391E+02   0.554E+01 -.182E+01 -.396E+02   0.260E-01 0.124E-01 0.513E+00   -.325E-04 -.168E-04 -.568E-03
   -.117E+02 0.176E+02 0.600E+02   0.116E+02 -.174E+02 -.607E+02   0.133E+00 -.236E+00 0.635E+00   -.195E-03 -.298E-03 0.107E-02
   -.122E+01 -.180E+01 0.599E+02   0.122E+01 0.177E+01 -.594E+02   0.103E-01 0.322E-01 -.539E+00   -.537E-04 -.362E-04 -.417E-03
   0.101E+02 0.412E+02 -.202E+01   -.111E+02 -.404E+02 0.215E+01   0.106E+01 -.843E+00 -.277E+00   0.372E-04 -.292E-04 -.532E-03
   0.130E+02 0.292E+02 0.155E+02   -.141E+02 -.284E+02 -.155E+02   0.132E+01 -.703E+00 0.269E-01   -.278E-04 0.645E-04 0.630E-03
   0.893E+01 0.416E+02 -.219E+01   -.995E+01 -.408E+02 0.292E+01   0.136E+01 -.108E+01 -.548E+00   0.175E-03 -.275E-04 -.871E-04
   -.826E+01 -.444E+02 -.269E+01   0.934E+01 0.435E+02 0.281E+01   -.105E+01 0.862E+00 -.150E+00   -.667E-05 0.221E-04 -.210E-03
   -.126E+02 -.479E+02 -.340E+01   0.147E+02 0.467E+02 0.277E+01   -.291E+01 0.200E+01 0.890E+00   -.449E-03 0.251E-03 0.759E-03
   -.921E+01 -.421E+02 -.542E+00   0.102E+02 0.413E+02 0.925E+00   -.111E+01 0.827E+00 -.513E+00   -.455E-04 0.172E-04 -.444E-03
   -.411E+02 -.132E+02 -.151E+01   0.409E+02 0.119E+02 0.164E+01   0.222E+00 0.139E+01 -.251E+00   0.165E-05 0.467E-04 -.513E-03
   -.415E+02 -.218E+01 0.117E+02   0.413E+02 0.863E+00 -.120E+02   0.832E-01 0.153E+01 0.653E+00   0.217E-04 0.402E-04 0.728E-03
   -.412E+02 -.128E+02 -.155E+01   0.410E+02 0.116E+02 0.230E+01   0.297E+00 0.157E+01 -.657E+00   -.576E-04 0.155E-03 -.127E-03
   0.440E+02 0.135E+02 0.169E+00   -.437E+02 -.123E+02 -.116E+00   -.299E+00 -.119E+01 -.108E+00   0.128E-04 -.306E-04 -.180E-03
   0.466E+02 0.160E+02 -.731E+00   -.467E+02 -.139E+02 0.443E+00   0.144E-01 -.295E+01 0.340E+00   0.173E-03 -.490E-03 0.610E-03
   0.413E+02 0.127E+02 -.119E+01   -.412E+02 -.114E+02 0.153E+01   -.149E+00 -.136E+01 -.477E+00   0.437E-04 -.414E-04 -.453E-03
   0.322E+02 -.279E+02 -.324E+01   -.310E+02 0.284E+02 0.338E+01   -.128E+01 -.512E+00 -.281E+00   -.436E-04 -.292E-04 -.533E-03
   0.218E+02 -.269E+02 0.823E+01   -.210E+02 0.270E+02 -.891E+01   -.316E+00 0.259E+00 0.148E+01   0.102E-03 -.139E-04 0.587E-03
   0.325E+02 -.305E+02 -.131E+01   -.312E+02 0.310E+02 0.187E+01   -.161E+01 -.535E+00 -.393E+00   -.776E-04 -.155E-03 -.300E-04
   -.308E+02 0.313E+02 -.531E+00   0.296E+02 -.318E+02 0.342E+00   0.110E+01 0.482E+00 0.233E+00   -.680E-04 -.368E-04 -.101E-03
   -.291E+02 0.259E+02 0.605E+01   0.282E+02 -.272E+02 -.553E+01   0.966E+00 0.139E+01 -.598E+00   0.702E-04 0.188E-03 0.459E-03
   -.318E+02 0.294E+02 -.808E+00   0.306E+02 -.299E+02 0.126E+01   0.128E+01 0.530E+00 -.587E+00   -.217E-05 0.169E-04 -.463E-03
   0.228E+00 0.738E+00 -.803E+02   -.246E+00 -.924E+00 0.881E+02   0.292E-02 0.165E+00 -.780E+01   0.360E-05 0.102E-04 0.340E-04
   -.545E+01 -.837E+01 -.783E+02   0.649E+01 0.101E+02 0.870E+02   -.646E+00 -.103E+01 -.833E+01   0.121E-04 0.332E-04 0.867E-04
   -.138E+00 -.199E-01 -.754E+02   0.149E+00 0.211E-01 0.831E+02   -.121E-01 -.279E-02 -.778E+01   0.628E-06 0.161E-05 -.497E-04
   -.193E-01 0.397E+00 -.752E+02   0.123E-01 -.440E+00 0.829E+02   0.525E-02 0.409E-01 -.779E+01   0.135E-05 0.197E-05 -.493E-04
   -.227E+02 -.358E+02 0.496E+02   0.254E+02 0.407E+02 -.554E+02   -.278E+01 -.489E+01 0.552E+01   0.322E-04 0.920E-04 0.833E-04
   -.158E+00 0.228E+00 -.744E+02   0.176E+00 -.257E+00 0.821E+02   -.153E-01 0.314E-01 -.779E+01   0.174E-05 0.548E-05 -.128E-04
   0.134E+02 0.305E+02 -.198E+02   -.155E+02 -.361E+02 0.221E+02   0.228E+01 0.631E+01 -.223E+01   0.166E-04 -.437E-04 0.708E-04
 -----------------------------------------------------------------------------------------------
   0.267E+00 -.515E+01 -.114E+03   -.188E-12 -.348E-12 0.739E-12   -.263E+00 0.515E+01 0.114E+03   -.645E-03 -.534E-03 0.769E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84386      0.70330      0.42442         0.010016      0.003624      0.040379
      2.63368      0.62759      7.40776        -0.000572      0.010854     -0.039025
      2.82615      0.68760     14.24628        -0.179485      0.041766     -0.255488
      1.87501      7.54856      6.39640         0.012050      0.001299     -0.005225
      1.95082      7.57306     13.26753         0.394968     -0.110734      0.321789
      1.88479      7.55615     20.20540         0.058081     -0.017896      0.094560
      7.57678      2.12576      0.43583        -0.007950      0.004113      0.035178
      7.71052      2.04352      7.41992         0.028795     -0.099417     -0.176712
      7.54310      2.10938     14.26041         0.019970     -0.140910     -0.152080
     -2.62551      6.11848      6.35508        -0.022615      0.012908      0.027841
     -2.82636      6.17592     13.24293        -0.082341      0.352731      0.315229
     -2.69937      6.14026     20.19461        -0.019049      0.057047      0.093611
      3.95402      5.47718      0.41908        -0.000611     -0.014678      0.040562
      3.98986      5.50730      7.32671         0.012887     -0.093730     -0.103397
      3.94487      5.44508     14.25534         0.089825      0.103007     -0.237352
      0.84975      2.97869      6.42365         0.026117     -0.004537     -0.041120
      0.81445      2.79351     13.27838        -0.099126     -0.192421      0.162518
      0.83495      2.88957     20.20750        -0.043908     -0.041044      0.101564
      1.95273      7.63897      3.89483        -0.025037      0.002397      0.033384
      1.80828      7.53818     10.78217         0.337454     -0.208123     -0.525627
      1.93620      7.60088     17.70557         0.000696     -0.008758      0.021559
      2.93540      0.75009      2.92574        -0.053394      0.016398      0.087655
      2.91202      0.75399      9.88728         0.077461      0.019023      0.038609
      2.89588      0.71503     16.74508        -0.066424      0.019434      0.018961
     -2.72509      6.16744      3.85686         0.013420     -0.025323      0.047275
     -2.66287      6.11279     10.76744         0.026751      0.282738     -0.318789
     -2.74448      6.15097     17.69407         0.007304      0.003953      0.019524
      7.46726      2.17163      2.93468         0.012539     -0.046828      0.077237
      7.42949      2.17124      9.89918        -0.089969      0.099541     -0.111061
      7.45876      2.15917     16.75767         0.018711     -0.075935      0.052702
      0.85022      2.74751      3.92293        -0.003782     -0.001545     -0.004349
      0.80081      2.77999     10.80861        -0.036444     -0.280946      0.118604
      0.82848      2.80965     17.70739        -0.011018     -0.000180      0.026986
      3.97694      5.42003      2.91920         0.033717      0.040989      0.090940
      3.95304      5.52710      9.84311        -0.269569     -0.459349     -0.432052
      3.95645      5.40118     16.75687         0.018930      0.028803     -0.045403
     -0.82587      4.03952      1.68843        -0.025884     -0.028467      0.013044
     -0.84387      4.04553      8.64890         0.077408      0.000983      0.005794
     -0.84343      4.02216     15.49742        -0.089416     -0.104038     -0.009006
      5.65035      4.26749      5.10920        -0.000423      0.002191      0.003057
      5.61170      4.23649     11.99392         0.286820      0.225652      0.036290
      5.63146      4.25111     18.94665         0.024774      0.028493      0.011317
      1.72582      5.54959      1.68075         0.046406     -0.013336      0.011331
      1.72831      5.56736      8.56388        -0.208360      0.038582     -0.014061
      1.70986      5.52796     15.50209         0.178799     -0.035719     -0.028495
      3.08026      2.76469      5.16003         0.041884     -0.014719     -0.007620
      3.06793      2.75063     12.03021        -0.172793      0.039341      0.037752
      3.07107      2.75744     18.94270        -0.040010      0.007832      0.013784
     -0.84758      7.01417      1.65931        -0.011781      0.042313      0.012847
     -0.89356      7.01464      8.59719        -0.007364     -0.093875      0.015925
     -0.87801      6.98590     15.47573        -0.059420      0.149241     -0.026119
      5.67213      1.31777      5.17334        -0.003720      0.009645      0.000833
      5.62097      1.27715     12.06010         0.139323     -0.528684     -0.023887
      5.64474      1.29091     18.95835         0.013321     -0.036580      0.013896
      5.04238      1.05192      1.61404        -0.011744     -0.002986      0.016065
      4.91960      1.07181      8.44320         0.120118     -0.057794     -0.012332
      5.01804      1.02430     15.44107        -0.104121     -0.027610     -0.031377
     -0.24154      7.28553      5.09581        -0.012204      0.002734     -0.003846
     -0.26171      7.23076     12.12221         0.414534     -0.076678      0.052259
     -0.24365      7.25144     18.91587         0.015230      0.008123      0.019097
      6.16525      3.85343      1.61711         0.006884     -0.007190      0.013074
      6.17807      3.77925      8.47987        -0.030765      0.155687     -0.055431
      6.14894      3.84197     15.43826         0.049540     -0.043215     -0.021529
     -1.34018      4.42659      5.05701        -0.000080     -0.002032      0.003481
     -1.38187      4.44579     12.10402        -0.144768      0.313821      0.060788
     -1.36262      4.44347     18.92283        -0.017904      0.009569      0.018407
      3.16257      3.42234      1.64626         0.003336      0.014463      0.019335
      3.20271      3.48751      8.61126        -0.221942     -0.633458     -0.160914
      3.14638      3.39851     15.47481         0.026896      0.099502     -0.034204
      1.63899      4.88723      5.02965         0.016128      0.004627     -0.004025
      1.60217      4.85107     12.03298        -0.156880     -0.421222     -0.005904
      1.62519      4.87775     18.90481        -0.000542     -0.013899      0.015836
      0.01458      0.01526      1.90690         0.000681      0.000028      0.111765
      4.63991      8.04556      9.26277         0.081655      0.078816     -0.526980
      4.76790      8.27133     15.72590         0.001492      0.001445     -0.020178
      0.01897      0.00910      5.34564         0.001575      0.001585      0.101636
      9.51043     -0.02545     12.12694        -0.267074     -0.436443     -0.184731
      0.00669      0.01004     19.16973        -0.000142     -0.000493      0.098802
      1.20386      2.08668      1.65980         0.001635      0.012644     -0.000224
      1.20844      2.17645      8.57224        -0.252089     -0.430071      0.096592
      1.19483      2.07286     15.53027         0.003911      0.055750      0.076937
      3.59073      6.23134      5.07664        -0.010803     -0.002627      0.030230
      3.52505      6.11508     12.05829        -0.083254     -0.347874     -0.165013
      3.58288      6.21027     18.95262        -0.004496     -0.015027     -0.003649
      7.17422      0.01729      1.65367        -0.012782     -0.004261     -0.000142
      7.06055      0.00855      8.58134         0.438573     -0.000094      0.041813
      7.14915      0.00338     15.52343        -0.034212     -0.026451      0.046870
      2.39132      0.01943      5.07778         0.009118     -0.010500      0.017060
      2.54174     -0.03442     12.04250         0.507769     -0.012303     -0.045203
      2.39948      0.00860     18.95203         0.013697      0.003668      0.001085
     -3.56983      6.21653      1.64096         0.009948     -0.009443     -0.001698
     -3.37300      6.14529      8.52288        -0.386140      0.318573      0.045759
      5.97215      6.19923     15.51468         0.014518     -0.028158      0.050975
     -1.18132      2.06531      5.09581        -0.001095      0.013285      0.016746
      8.21795      2.20232     12.05642        -0.524450      0.398173     -0.030473
     -1.19042      2.08208     18.95771        -0.009794      0.009031      0.001577
      0.03201      5.52045      6.80484        -0.011431      0.006355      0.024113
      0.00589      5.49559     13.82196         0.016795     -0.024693      0.063978
      0.01838      5.52264     20.67969         0.000027     -0.001573      0.002572
      4.76942      2.84732      6.79123         0.005159     -0.002580      0.026886
      4.75796      2.76982     13.76662        -0.004609      0.020416      0.000225
      4.77475      2.78080     20.65588        -0.001066      0.002568     -0.013486
      4.80199      2.76318      3.37564         0.003327     -0.002375      0.005047
      4.79407      2.70461     10.28433        -0.002193      0.089282     -0.061314
      4.78773      2.75604     17.24423        -0.005437      0.004254     -0.001421
      0.00238      5.56247      3.35136        -0.002357      0.005795     -0.014959
     -0.00325      5.56384     10.30389        -0.004036      0.003870     -0.064565
     -0.00873      5.52424     17.22818         0.002832      0.002281     -0.009459
      3.68787      0.27371      1.65718         0.056715     -0.068836     -0.145701
      3.58675      0.26513      8.57323         0.245338      0.075849      0.069744
      3.65812      0.25076     15.48246         0.332421     -0.234319      0.183481
      1.11752      8.05507      5.13778         0.034548     -0.014884     -0.030694
      1.10534      8.00554     12.05710        -0.814105      0.810804      0.261560
      1.11031      8.03148     18.95293        -0.086200      0.064067     -0.129989
      7.51564      3.06856      1.67036         0.027347      0.074644     -0.126312
      7.54150      3.02348      8.59792        -0.127828      0.213195      0.348878
      7.49603      3.05087     15.49589         0.051537      0.322772      0.094341
     -2.68285      5.22246      5.08815        -0.000092      0.022939     -0.055080
     -2.74150      5.23377     12.02720        -0.079130     -0.845115      0.052560
     -2.71545      5.22630     18.94629        -0.007506     -0.104814     -0.131788
      3.17063      4.98489      1.66942        -0.093286     -0.017593     -0.137778
      3.17988      5.03667      8.55463         0.417822      0.399733      0.804570
      3.15922      4.96259     15.50529        -0.315601     -0.092493      0.161328
      1.63663      3.32828      5.12484        -0.097040     -0.011115      0.043861
      1.61226      3.27974     12.04319         0.119885      0.114829     -0.075112
      1.62390      3.31530     18.94654         0.097842      0.036475     -0.131189
     -4.75723      8.26067      6.32573        -0.014887     -0.021367     -0.044083
      0.05770      0.13564     13.08088         0.396141      0.681290      0.351790
      0.00824      0.01013     20.15093        -0.000680     -0.001605     -0.106597
      0.01395      0.00977      2.88762        -0.001738     -0.002192     -0.110693
      0.33294      0.62772     11.48752        -0.143805     -0.001173     -0.226912
      4.77002      8.26760     16.70755         0.002874      0.002875     -0.107204
      4.32124      7.14851      9.56834         0.174495      0.633615      0.095400
 -----------------------------------------------------------------------------------
    total drift:                                0.003317      0.004773     -0.000472


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.58464480 eV

  energy  without entropy=     -940.58464480  energy(sigma->0) =     -940.58464480
 
 d Force = 0.2204237E+00[ 0.702E-01, 0.371E+00]  d Energy = 0.2213425E+00-0.919E-03
 d Force =-0.1128167E+02[-0.124E+02,-0.101E+02]  d Ewald  =-0.1128379E+02 0.212E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42352     -3.66238     -0.92263
     -3.66237    -50.04429     -0.70392
     -0.92263     -0.70392    -48.65110
  FORCES: max atom, RMS     1.178382    0.292552
  FORCE total and by dimension    3.373879    0.845115
  Stress total and by dimension   85.121778   50.044290
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.549E+00   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2348
 eigenvalue spectrum of G is  0.2348  0.2348


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.09 KBytes
  max/ min on nodes  :       5760.23       4790.24

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   19.53: real time   19.61


----------------------------------------- Iteration    5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  4338
 total energy-change (2. order) :-0.6944805E-01  (-0.9792087E+00)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8833806 magnetization 

 Broyden mixing:
  rms(total) = 0.20774E+00    rms(broyden)= 0.20764E+00
  rms(prec ) = 0.20908E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17326.62254768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84287395
  PAW double counting   =    101899.91871356  -101896.34359014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.69728454
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.65409276 eV

  energy without entropy =     -940.65409276  energy(sigma->0) =     -940.65409276


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3391386E-01  (-0.4224839E-01)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8834706 magnetization 

 Broyden mixing:
  rms(total) = 0.62460E-01    rms(broyden)= 0.62390E-01
  rms(prec ) = 0.65212E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1684
  1.1684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.72559452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78969424
  PAW double counting   =    101874.41848346  -101870.85230479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.56602710
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.68800663 eV

  energy without entropy =     -940.68800663  energy(sigma->0) =     -940.68800663


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4404
 total energy-change (2. order) : 0.6848979E-02  (-0.1720973E-02)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8814444 magnetization 

 Broyden mixing:
  rms(total) = 0.32127E-01    rms(broyden)= 0.32110E-01
  rms(prec ) = 0.33769E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5251
  0.9942  2.0560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.64865783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79616798
  PAW double counting   =    101841.80346731  -101838.22994762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64992958
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.68115765 eV

  energy without entropy =     -940.68115765  energy(sigma->0) =     -940.68115765


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) : 0.1977143E-02  (-0.7374731E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8792535 magnetization 

 Broyden mixing:
  rms(total) = 0.78867E-02    rms(broyden)= 0.78746E-02
  rms(prec ) = 0.86128E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4919
  2.2789  1.0983  1.0983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.53703463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80023635
  PAW double counting   =    101801.20405782  -101797.61915873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.77502340
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67918050 eV

  energy without entropy =     -940.67918050  energy(sigma->0) =     -940.67918050


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) : 0.1466502E-03  (-0.1167970E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8793022 magnetization 

 Broyden mixing:
  rms(total) = 0.41554E-02    rms(broyden)= 0.41517E-02
  rms(prec ) = 0.44818E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5136
  2.6023  1.0283  1.2118  1.2118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.41652297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79394099
  PAW double counting   =    101789.80984417  -101786.21872615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.89531198
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67903385 eV

  energy without entropy =     -940.67903385  energy(sigma->0) =     -940.67903385


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.19: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.60

 eigenvalue-minimisations  :  6757
 total energy-change (2. order) : 0.9684867E-05  (-0.2424229E-04)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8791142 magnetization 

 Broyden mixing:
  rms(total) = 0.18456E-02    rms(broyden)= 0.18445E-02
  rms(prec ) = 0.20331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5200
  2.5463  2.0788  0.9528  0.9528  1.0692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.41382440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79449317
  PAW double counting   =    101784.53040166  -101780.93612304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.90171364
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67902417 eV

  energy without entropy =     -940.67902417  energy(sigma->0) =     -940.67902417


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  6925
 total energy-change (2. order) :-0.1700580E-05  (-0.1009756E-04)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8790702 magnetization 

 Broyden mixing:
  rms(total) = 0.77094E-03    rms(broyden)= 0.77043E-03
  rms(prec ) = 0.86810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6300
  2.8137  1.9497  1.9497  1.1270  0.9701  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.41253916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79456236
  PAW double counting   =    101784.00340006  -101780.40620436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.90598685
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67902587 eV

  energy without entropy =     -940.67902587  energy(sigma->0) =     -940.67902587


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.19: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.61

 eigenvalue-minimisations  :  6876
 total energy-change (2. order) :-0.3275622E-05  (-0.5384371E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8789497 magnetization 

 Broyden mixing:
  rms(total) = 0.58722E-03    rms(broyden)= 0.58658E-03
  rms(prec ) = 0.63835E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6112
  3.2047  2.0757  2.0757  1.0010  1.0010  0.8865  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.40787246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79503163
  PAW double counting   =    101784.50150947  -101780.90207597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.91336389
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67902914 eV

  energy without entropy =     -940.67902914  energy(sigma->0) =     -940.67902914


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5739
 total energy-change (2. order) :-0.7994968E-06  (-0.2070953E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8789245 magnetization 

 Broyden mixing:
  rms(total) = 0.18092E-03    rms(broyden)= 0.18053E-03
  rms(prec ) = 0.19166E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6060
  3.5232  2.4635  1.8423  1.1325  1.1325  1.0066  0.8738  0.8738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.40571798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79500542
  PAW double counting   =    101784.68159774  -101781.08164544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.91601176
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67902994 eV

  energy without entropy =     -940.67902994  energy(sigma->0) =     -940.67902994


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    5(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.01

 eigenvalue-minimisations  :  3121
 total energy-change (2. order) :-0.1234584E-06  (-0.2228420E-06)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8789245 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.82065839
  -Hartree energ DENC   =    -17325.40273641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79481907
  PAW double counting   =    101784.82903600  -101781.22899292
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.91889789
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.67903007 eV

  energy without entropy =     -940.67903007  energy(sigma->0) =     -940.67903007


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2499       2 -71.5845       3 -71.6151       4 -71.2785       5 -71.7808
       6 -71.2603       7 -71.2316       8 -71.5365       9 -71.6585      10 -71.3498
      11 -71.7304      12 -71.2638      13 -71.2520      14 -71.4968      15 -71.5974
      16 -71.3439      17 -71.8136      18 -71.2496      19 -71.2822      20 -71.7040
      21 -71.3599      22 -71.2084      23 -71.6338      24 -71.4736      25 -71.3241
      26 -71.7235      27 -71.3594      28 -71.1966      29 -71.6749      30 -71.4947
      31 -71.2861      32 -71.9471      33 -71.3614      34 -71.2054      35 -71.7450
      36 -71.4799      37 -71.4562      38 -71.8185      39 -71.8186      40 -71.5562
      41 -72.0717      42 -71.5427      43 -71.4635      44 -71.7381      45 -71.8025
      46 -71.5595      47 -72.0312      48 -71.5426      49 -71.4688      50 -71.8259
      51 -71.8017      52 -71.5216      53 -72.1426      54 -71.5434      55 -71.4369
      56 -71.7957      57 -71.7662      58 -71.5042      59 -72.1713      60 -71.5222
      61 -71.4238      62 -71.8018      63 -71.7783      64 -71.5178      65 -72.1033
      66 -71.5232      67 -71.4357      68 -71.7527      69 -71.7563      70 -71.5163
      71 -72.1492      72 -71.5179      73 -70.9047      74 -70.2768      75 -71.2235
      76 -71.0186      77 -74.9842      78 -70.9782      79 -44.3273      80 -44.9628
      81 -44.5992      82 -44.3827      83 -45.1299      84 -44.3882      85 -44.3171
      86 -44.4983      87 -44.6066      88 -44.4206      89 -45.1229      90 -44.3949
      91 -44.3062      92 -44.6969      93 -44.6096      94 -44.4261      95 -45.1678
      96 -44.3921      97 -44.8597      98 -45.0525      99 -44.6714     100 -44.6663
     101 -45.0134     102 -44.5678     103 -44.6867     104 -45.0788     105 -44.8392
     106 -44.5571     107 -45.1039     108 -44.7473     109 -86.2755     110 -86.6482
     111 -86.6032     112 -86.3313     113 -86.8661     114 -86.3566     115 -86.2658
     116 -86.6398     117 -86.6209     118 -86.3653     119 -86.8316     120 -86.3567
     121 -86.2748     122 -86.6195     123 -86.5950     124 -86.3630     125 -86.9086
     126 -86.3536     127 -35.7213     128 -38.5783     129 -35.7005     130 -35.6409
     131 -38.5204     132 -35.8993     133 -34.9087
 
 
 
 E-fermi :   2.4527     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3134      2.00000
      2     -36.2723      2.00000
      3     -36.2580      2.00000
      4     -36.2174      2.00000
      5     -36.1911      2.00000
      6     -36.1728      2.00000
      7     -36.1319      2.00000
      8     -36.0708      2.00000
      9     -35.9658      2.00000
     10     -35.9493      2.00000
     11     -35.8671      2.00000
     12     -35.8186      2.00000
     13     -35.8035      2.00000
     14     -35.7880      2.00000
     15     -35.7819      2.00000
     16     -35.7360      2.00000
     17     -35.7335      2.00000
     18     -35.7272      2.00000
     19     -35.6875      2.00000
     20     -35.6789      2.00000
     21     -35.6249      2.00000
     22     -35.5483      2.00000
     23     -35.5437      2.00000
     24     -35.5199      2.00000
     25     -35.5166      2.00000
     26     -35.5131      2.00000
     27     -35.5080      2.00000
     28     -35.4502      2.00000
     29     -35.4410      2.00000
     30     -35.4314      2.00000
     31     -19.6796      2.00000
     32     -18.6476      2.00000
     33     -18.5844      2.00000
     34     -18.5626      2.00000
     35     -18.3513      2.00000
     36     -18.3339      2.00000
     37     -18.3090      2.00000
     38     -18.2870      2.00000
     39     -18.2526      2.00000
     40     -18.2335      2.00000
     41     -18.0997      2.00000
     42     -18.0870      2.00000
     43     -18.0469      2.00000
     44     -18.0358      2.00000
     45     -18.0263      2.00000
     46     -18.0088      2.00000
     47     -17.9684      2.00000
     48     -17.8896      2.00000
     49     -17.8839      2.00000
     50     -17.7014      2.00000
     51     -17.6466      2.00000
     52     -17.5753      2.00000
     53     -17.5112      2.00000
     54     -17.4912      2.00000
     55     -17.4536      2.00000
     56     -17.4194      2.00000
     57     -17.4088      2.00000
     58     -17.3925      2.00000
     59     -17.3664      2.00000
     60     -17.3640      2.00000
     61     -17.3262      2.00000
     62     -17.3235      2.00000
     63     -17.3150      2.00000
     64     -17.3132      2.00000
     65     -17.2785      2.00000
     66     -17.2539      2.00000
     67     -17.2137      2.00000
     68     -17.2002      2.00000
     69     -17.1820      2.00000
     70     -17.1763      2.00000
     71     -17.1684      2.00000
     72     -17.1417      2.00000
     73     -17.1390      2.00000
     74     -17.1283      2.00000
     75     -17.0983      2.00000
     76     -17.0880      2.00000
     77     -17.0764      2.00000
     78     -17.0665      2.00000
     79     -17.0642      2.00000
     80     -17.0589      2.00000
     81     -17.0509      2.00000
     82     -17.0241      2.00000
     83     -17.0161      2.00000
     84     -16.9986      2.00000
     85     -16.9878      2.00000
     86     -16.9839      2.00000
     87     -16.9687      2.00000
     88     -16.9644      2.00000
     89     -16.9611      2.00000
     90     -16.9455      2.00000
     91     -16.9285      2.00000
     92     -16.9137      2.00000
     93     -16.9079      2.00000
     94     -16.8999      2.00000
     95     -16.8927      2.00000
     96     -16.8915      2.00000
     97     -16.8841      2.00000
     98     -16.8764      2.00000
     99     -16.8522      2.00000
    100     -16.8429      2.00000
    101     -16.8389      2.00000
    102     -16.8314      2.00000
    103     -16.8101      2.00000
    104     -16.7999      2.00000
    105     -16.7852      2.00000
    106     -16.7790      2.00000
    107     -16.7751      2.00000
    108     -16.7666      2.00000
    109     -16.7531      2.00000
    110     -16.7499      2.00000
    111     -16.7345      2.00000
    112     -16.7089      2.00000
    113     -16.7022      2.00000
    114     -16.6991      2.00000
    115     -16.6981      2.00000
    116     -16.6816      2.00000
    117     -16.6764      2.00000
    118     -16.6692      2.00000
    119     -16.6665      2.00000
    120     -16.6550      2.00000
    121     -16.6450      2.00000
    122     -16.6313      2.00000
    123     -16.6057      2.00000
    124     -16.6035      2.00000
    125     -16.5809      2.00000
    126     -16.5698      2.00000
    127     -16.5647      2.00000
    128     -16.5608      2.00000
    129     -16.5518      2.00000
    130     -16.5507      2.00000
    131     -16.5464      2.00000
    132     -16.4742      2.00000
    133     -16.4653      2.00000
    134     -16.4499      2.00000
    135     -16.4392      2.00000
    136     -16.4343      2.00000
    137     -16.4064      2.00000
    138     -16.3533      2.00000
    139     -16.3478      2.00000
    140     -15.7763      2.00000
    141     -15.7287      2.00000
    142     -15.7052      2.00000
    143     -15.6346      2.00000
    144     -15.5430      2.00000
    145     -15.5057      2.00000
    146     -15.4616      2.00000
    147     -15.4380      2.00000
    148     -15.4244      2.00000
    149     -15.4074      2.00000
    150     -15.3998      2.00000
    151     -15.3969      2.00000
    152     -15.3733      2.00000
    153     -15.3593      2.00000
    154     -15.3438      2.00000
    155     -15.3327      2.00000
    156     -15.3068      2.00000
    157     -15.2866      2.00000
    158     -15.2461      2.00000
    159     -15.2244      2.00000
    160     -15.2144      2.00000
    161     -15.2058      2.00000
    162     -15.1988      2.00000
    163     -15.1910      2.00000
    164     -15.1871      2.00000
    165     -15.1669      2.00000
    166     -15.1612      2.00000
    167     -15.1493      2.00000
    168     -15.1419      2.00000
    169     -15.1340      2.00000
    170     -15.1061      2.00000
    171     -15.0965      2.00000
    172     -15.0696      2.00000
    173     -15.0657      2.00000
    174     -15.0600      2.00000
    175     -15.0136      2.00000
    176     -14.9860      2.00000
    177     -14.9701      2.00000
    178     -14.9673      2.00000
    179     -14.9628      2.00000
    180     -14.9595      2.00000
    181     -14.9424      2.00000
    182     -14.9382      2.00000
    183     -14.9350      2.00000
    184     -14.9194      2.00000
    185     -14.8923      2.00000
    186     -14.8564      2.00000
    187     -14.8533      2.00000
    188     -14.8410      2.00000
    189     -14.8364      2.00000
    190     -14.8268      2.00000
    191     -14.7764      2.00000
    192     -14.7615      2.00000
    193     -14.7564      2.00000
    194     -14.7441      2.00000
    195     -14.5729      2.00000
    196     -14.5495      2.00000
    197     -14.4593      2.00000
    198     -13.9254      2.00000
    199      -7.8607      2.00000
    200      -5.5047      2.00000
    201      -5.2468      2.00000
    202      -5.2084      2.00000
    203      -5.1806      2.00000
    204      -5.1249      2.00000
    205      -4.9984      2.00000
    206      -4.9841      2.00000
    207      -4.9530      2.00000
    208      -4.9444      2.00000
    209      -4.9384      2.00000
    210      -4.8201      2.00000
    211      -4.7384      2.00000
    212      -4.7295      2.00000
    213      -4.6846      2.00000
    214      -4.6714      2.00000
    215      -4.6481      2.00000
    216      -4.5951      2.00000
    217      -4.5885      2.00000
    218      -3.6655      2.00000
    219      -3.3608      2.00000
    220      -3.3155      2.00000
    221      -3.2863      2.00000
    222      -3.1617      2.00000
    223      -3.1179      2.00000
    224      -3.0856      2.00000
    225      -3.0790      2.00000
    226      -3.0656      2.00000
    227      -3.0480      2.00000
    228      -3.0027      2.00000
    229      -2.9746      2.00000
    230      -2.9375      2.00000
    231      -2.9242      2.00000
    232      -2.8799      2.00000
    233      -2.8614      2.00000
    234      -2.8544      2.00000
    235      -2.8372      2.00000
    236      -2.8219      2.00000
    237      -2.8153      2.00000
    238      -2.8109      2.00000
    239      -2.7942      2.00000
    240      -2.7888      2.00000
    241      -2.7607      2.00000
    242      -2.7542      2.00000
    243      -2.7459      2.00000
    244      -2.7267      2.00000
    245      -2.6907      2.00000
    246      -2.6765      2.00000
    247      -2.6635      2.00000
    248      -2.6462      2.00000
    249      -2.6343      2.00000
    250      -2.6178      2.00000
    251      -2.6009      2.00000
    252      -2.5894      2.00000
    253      -2.5698      2.00000
    254      -2.5480      2.00000
    255      -2.5423      2.00000
    256      -2.5345      2.00000
    257      -2.4722      2.00000
    258      -2.4661      2.00000
    259      -2.4585      2.00000
    260      -2.4380      2.00000
    261      -2.3673      2.00000
    262      -2.3582      2.00000
    263      -2.3518      2.00000
    264      -2.3479      2.00000
    265      -2.3384      2.00000
    266      -2.3079      2.00000
    267      -2.2998      2.00000
    268      -2.2868      2.00000
    269      -2.2329      2.00000
    270      -2.2011      2.00000
    271      -2.1964      2.00000
    272      -2.1756      2.00000
    273      -2.1709      2.00000
    274      -2.1467      2.00000
    275      -2.1365      2.00000
    276      -1.9933      2.00000
    277      -1.7460      2.00000
    278      -1.6631      2.00000
    279      -1.3756      2.00000
    280      -1.2796      2.00000
    281      -1.0946      2.00000
    282      -1.0658      2.00000
    283      -1.0454      2.00000
    284      -1.0078      2.00000
    285      -0.9163      2.00000
    286      -0.9053      2.00000
    287      -0.8926      2.00000
    288      -0.8642      2.00000
    289      -0.8384      2.00000
    290      -0.8194      2.00000
    291      -0.7713      2.00000
    292      -0.7497      2.00000
    293      -0.7443      2.00000
    294      -0.7135      2.00000
    295      -0.7071      2.00000
    296      -0.6794      2.00000
    297      -0.6728      2.00000
    298      -0.6440      2.00000
    299      -0.6034      2.00000
    300      -0.5915      2.00000
    301      -0.5909      2.00000
    302      -0.5771      2.00000
    303      -0.5299      2.00000
    304      -0.5264      2.00000
    305      -0.5227      2.00000
    306      -0.4969      2.00000
    307      -0.4718      2.00000
    308      -0.4474      2.00000
    309      -0.4445      2.00000
    310      -0.4199      2.00000
    311      -0.4056      2.00000
    312      -0.3981      2.00000
    313      -0.3912      2.00000
    314      -0.3837      2.00000
    315      -0.3585      2.00000
    316      -0.3127      2.00000
    317      -0.3103      2.00000
    318      -0.2988      2.00000
    319      -0.2787      2.00000
    320      -0.2706      2.00000
    321      -0.2479      2.00000
    322      -0.2434      2.00000
    323      -0.2395      2.00000
    324      -0.2058      2.00000
    325      -0.1744      2.00000
    326      -0.1704      2.00000
    327      -0.1366      2.00000
    328      -0.1317      2.00000
    329      -0.1182      2.00000
    330      -0.1022      2.00000
    331      -0.1011      2.00000
    332      -0.0901      2.00000
    333      -0.0573      2.00000
    334      -0.0399      2.00000
    335      -0.0307      2.00000
    336      -0.0154      2.00000
    337       0.0113      2.00000
    338       0.0404      2.00000
    339       0.0869      2.00000
    340       0.1004      2.00000
    341       0.1200      2.00000
    342       0.1245      2.00000
    343       0.1398      2.00000
    344       0.1447      2.00000
    345       0.1888      2.00000
    346       0.2105      2.00000
    347       0.2232      2.00000
    348       0.2354      2.00000
    349       0.2608      2.00000
    350       0.2687      2.00000
    351       0.2779      2.00000
    352       0.2910      2.00000
    353       0.3035      2.00000
    354       0.3243      2.00000
    355       0.3657      2.00000
    356       0.3695      2.00000
    357       0.4060      2.00000
    358       0.4160      2.00000
    359       0.4237      2.00000
    360       0.4420      2.00000
    361       0.4500      2.00000
    362       0.4579      2.00000
    363       0.5263      2.00000
    364       0.5436      2.00000
    365       0.5686      2.00000
    366       0.6449      2.00000
    367       0.6506      2.00000
    368       0.7701      2.00000
    369       0.8046      2.00000
    370       0.8722      2.00000
    371       0.8777      2.00000
    372       0.9257      2.00000
    373       0.9476      2.00000
    374       0.9980      2.00000
    375       1.0251      2.00000
    376       1.0339      2.00000
    377       1.0464      2.00000
    378       1.0701      2.00000
    379       1.0916      2.00000
    380       1.1041      2.00000
    381       1.1240      2.00000
    382       1.1346      2.00000
    383       1.1436      2.00000
    384       1.1488      2.00000
    385       1.1967      2.00000
    386       1.1986      2.00000
    387       1.2185      2.00000
    388       1.2311      2.00000
    389       1.2495      2.00000
    390       1.2581      2.00000
    391       1.2657      2.00000
    392       1.2788      2.00000
    393       1.2893      2.00000
    394       1.3227      2.00000
    395       1.3379      2.00000
    396       1.3493      2.00000
    397       1.3811      2.00000
    398       1.4220      2.00000
    399       1.4341      2.00000
    400       1.4445      2.00000
    401       1.4461      2.00000
    402       1.4626      2.00000
    403       1.4682      2.00000
    404       1.4793      2.00000
    405       1.4962      2.00000
    406       1.4989      2.00000
    407       1.5203      2.00000
    408       1.5470      2.00000
    409       1.5611      2.00000
    410       1.5758      2.00000
    411       1.5905      2.00000
    412       1.5938      2.00000
    413       1.6128      2.00000
    414       1.6471      2.00000
    415       1.6547      2.00000
    416       1.6663      2.00000
    417       1.7063      2.00000
    418       1.7371      2.00000
    419       1.7512      2.00000
    420       1.7742      2.00000
    421       1.7947      2.00000
    422       1.8114      2.00000
    423       1.8203      2.00000
    424       1.8815      2.00000
    425       1.9047      2.00000
    426       1.9119      2.00000
    427       1.9197      2.00000
    428       1.9862      2.00000
    429       1.9916      2.00000
    430       2.0063      2.00000
    431       2.0649      2.00000
    432       2.2111      2.00000
    433       6.5752      0.00000
    434       7.4687      0.00000
    435       7.6291      0.00000
    436       7.9514      0.00000
    437       8.0391      0.00000
    438       8.1089      0.00000
    439       8.1371      0.00000
    440       8.3351      0.00000
    441       8.4258      0.00000
    442       8.5076      0.00000
    443       8.5370      0.00000
    444       8.5524      0.00000
    445       8.5554      0.00000
    446       8.5664      0.00000
    447       8.5681      0.00000
    448       8.6046      0.00000
    449       8.6387      0.00000
    450       8.7071      0.00000
    451       8.7150      0.00000
    452       8.7348      0.00000
    453       8.7635      0.00000
    454       8.7739      0.00000
    455       8.8304      0.00000
    456       8.8407      0.00000
    457       8.8804      0.00000
    458       8.9095      0.00000
    459       8.9291      0.00000
    460       8.9329      0.00000
    461       8.9354      0.00000
    462       8.9413      0.00000
    463       8.9572      0.00000
    464       8.9701      0.00000
    465       8.9771      0.00000
    466       8.9888      0.00000
    467       9.0226      0.00000
    468       9.0332      0.00000
    469       9.0520      0.00000
    470       9.1242      0.00000
    471       9.1315      0.00000
    472       9.1450      0.00000
    473       9.1931      0.00000
    474       9.1986      0.00000
    475       9.2139      0.00000
    476       9.2382      0.00000
    477       9.2518      0.00000
    478       9.2569      0.00000
    479       9.2700      0.00000
    480       9.2823      0.00000
    481       9.2934      0.00000
    482       9.3121      0.00000
    483       9.3181      0.00000
    484       9.3482      0.00000
    485       9.3713      0.00000
    486       9.3790      0.00000
    487       9.4074      0.00000
    488       9.4347      0.00000
    489       9.4419      0.00000
    490       9.4476      0.00000
    491       9.4654      0.00000
    492       9.4782      0.00000
    493       9.4861      0.00000
    494       9.4959      0.00000
    495       9.5032      0.00000
    496       9.5147      0.00000
    497       9.5252      0.00000
    498       9.5450      0.00000
    499       9.5629      0.00000
    500       9.5934      0.00000
    501       9.6099      0.00000
    502       9.6166      0.00000
    503       9.6297      0.00000
    504       9.6377      0.00000
    505       9.6454      0.00000
    506       9.6570      0.00000
    507       9.6719      0.00000
    508       9.6894      0.00000
    509       9.7154      0.00000
    510       9.7418      0.00000
    511       9.7524      0.00000
    512       9.7678      0.00000
    513       9.7685      0.00000
    514       9.7843      0.00000
    515       9.7991      0.00000
    516       9.8262      0.00000
    517       9.8410      0.00000
    518       9.8502      0.00000
    519       9.8568      0.00000
    520       9.8792      0.00000
    521       9.8876      0.00000
    522       9.9106      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3134      2.00000
      2     -36.2723      2.00000
      3     -36.2580      2.00000
      4     -36.2174      2.00000
      5     -36.1911      2.00000
      6     -36.1728      2.00000
      7     -36.1319      2.00000
      8     -36.0708      2.00000
      9     -35.9658      2.00000
     10     -35.9493      2.00000
     11     -35.8671      2.00000
     12     -35.8186      2.00000
     13     -35.8035      2.00000
     14     -35.7880      2.00000
     15     -35.7819      2.00000
     16     -35.7360      2.00000
     17     -35.7334      2.00000
     18     -35.7272      2.00000
     19     -35.6875      2.00000
     20     -35.6789      2.00000
     21     -35.6249      2.00000
     22     -35.5483      2.00000
     23     -35.5437      2.00000
     24     -35.5200      2.00000
     25     -35.5166      2.00000
     26     -35.5131      2.00000
     27     -35.5080      2.00000
     28     -35.4502      2.00000
     29     -35.4410      2.00000
     30     -35.4314      2.00000
     31     -19.6836      2.00000
     32     -18.6771      2.00000
     33     -18.5492      2.00000
     34     -18.5318      2.00000
     35     -18.3881      2.00000
     36     -18.3417      2.00000
     37     -18.3136      2.00000
     38     -18.2691      2.00000
     39     -18.2539      2.00000
     40     -18.2035      2.00000
     41     -18.1126      2.00000
     42     -18.1078      2.00000
     43     -18.0541      2.00000
     44     -18.0411      2.00000
     45     -18.0191      2.00000
     46     -17.9982      2.00000
     47     -17.9772      2.00000
     48     -17.9073      2.00000
     49     -17.8574      2.00000
     50     -17.6784      2.00000
     51     -17.6281      2.00000
     52     -17.5922      2.00000
     53     -17.4931      2.00000
     54     -17.4860      2.00000
     55     -17.4560      2.00000
     56     -17.4486      2.00000
     57     -17.4096      2.00000
     58     -17.3843      2.00000
     59     -17.3791      2.00000
     60     -17.3567      2.00000
     61     -17.3367      2.00000
     62     -17.3326      2.00000
     63     -17.3148      2.00000
     64     -17.2822      2.00000
     65     -17.2570      2.00000
     66     -17.2329      2.00000
     67     -17.2187      2.00000
     68     -17.2069      2.00000
     69     -17.1955      2.00000
     70     -17.1866      2.00000
     71     -17.1806      2.00000
     72     -17.1511      2.00000
     73     -17.1324      2.00000
     74     -17.1284      2.00000
     75     -17.1125      2.00000
     76     -17.1040      2.00000
     77     -17.0864      2.00000
     78     -17.0727      2.00000
     79     -17.0577      2.00000
     80     -17.0483      2.00000
     81     -17.0361      2.00000
     82     -17.0332      2.00000
     83     -17.0207      2.00000
     84     -17.0035      2.00000
     85     -17.0002      2.00000
     86     -16.9921      2.00000
     87     -16.9757      2.00000
     88     -16.9669      2.00000
     89     -16.9566      2.00000
     90     -16.9500      2.00000
     91     -16.9290      2.00000
     92     -16.9256      2.00000
     93     -16.9061      2.00000
     94     -16.9014      2.00000
     95     -16.8918      2.00000
     96     -16.8791      2.00000
     97     -16.8748      2.00000
     98     -16.8592      2.00000
     99     -16.8505      2.00000
    100     -16.8394      2.00000
    101     -16.8337      2.00000
    102     -16.8210      2.00000
    103     -16.8113      2.00000
    104     -16.8056      2.00000
    105     -16.7901      2.00000
    106     -16.7800      2.00000
    107     -16.7704      2.00000
    108     -16.7622      2.00000
    109     -16.7542      2.00000
    110     -16.7489      2.00000
    111     -16.7333      2.00000
    112     -16.7233      2.00000
    113     -16.7143      2.00000
    114     -16.7058      2.00000
    115     -16.7020      2.00000
    116     -16.6945      2.00000
    117     -16.6797      2.00000
    118     -16.6612      2.00000
    119     -16.6554      2.00000
    120     -16.6454      2.00000
    121     -16.6365      2.00000
    122     -16.6224      2.00000
    123     -16.6026      2.00000
    124     -16.5974      2.00000
    125     -16.5872      2.00000
    126     -16.5764      2.00000
    127     -16.5729      2.00000
    128     -16.5602      2.00000
    129     -16.5503      2.00000
    130     -16.5461      2.00000
    131     -16.5390      2.00000
    132     -16.4972      2.00000
    133     -16.4764      2.00000
    134     -16.4408      2.00000
    135     -16.4332      2.00000
    136     -16.4123      2.00000
    137     -16.4066      2.00000
    138     -16.3684      2.00000
    139     -16.3444      2.00000
    140     -15.7786      2.00000
    141     -15.7169      2.00000
    142     -15.6856      2.00000
    143     -15.6298      2.00000
    144     -15.5398      2.00000
    145     -15.5025      2.00000
    146     -15.4770      2.00000
    147     -15.4619      2.00000
    148     -15.4448      2.00000
    149     -15.4162      2.00000
    150     -15.3963      2.00000
    151     -15.3807      2.00000
    152     -15.3739      2.00000
    153     -15.3474      2.00000
    154     -15.3439      2.00000
    155     -15.3265      2.00000
    156     -15.3028      2.00000
    157     -15.2913      2.00000
    158     -15.2434      2.00000
    159     -15.2363      2.00000
    160     -15.2152      2.00000
    161     -15.2081      2.00000
    162     -15.2001      2.00000
    163     -15.1967      2.00000
    164     -15.1893      2.00000
    165     -15.1754      2.00000
    166     -15.1707      2.00000
    167     -15.1578      2.00000
    168     -15.1446      2.00000
    169     -15.1199      2.00000
    170     -15.1013      2.00000
    171     -15.0903      2.00000
    172     -15.0753      2.00000
    173     -15.0656      2.00000
    174     -15.0450      2.00000
    175     -15.0269      2.00000
    176     -15.0154      2.00000
    177     -15.0089      2.00000
    178     -14.9910      2.00000
    179     -14.9770      2.00000
    180     -14.9594      2.00000
    181     -14.9364      2.00000
    182     -14.9223      2.00000
    183     -14.9110      2.00000
    184     -14.8976      2.00000
    185     -14.8839      2.00000
    186     -14.8650      2.00000
    187     -14.8555      2.00000
    188     -14.8467      2.00000
    189     -14.8238      2.00000
    190     -14.8010      2.00000
    191     -14.7697      2.00000
    192     -14.7667      2.00000
    193     -14.7524      2.00000
    194     -14.7300      2.00000
    195     -14.5569      2.00000
    196     -14.5405      2.00000
    197     -14.4638      2.00000
    198     -13.9191      2.00000
    199      -7.8623      2.00000
    200      -5.4189      2.00000
    201      -5.3002      2.00000
    202      -5.2296      2.00000
    203      -5.1172      2.00000
    204      -5.0876      2.00000
    205      -5.0020      2.00000
    206      -4.9980      2.00000
    207      -4.9784      2.00000
    208      -4.9542      2.00000
    209      -4.8868      2.00000
    210      -4.8052      2.00000
    211      -4.7987      2.00000
    212      -4.7465      2.00000
    213      -4.7078      2.00000
    214      -4.6816      2.00000
    215      -4.6614      2.00000
    216      -4.6053      2.00000
    217      -4.5394      2.00000
    218      -3.7891      2.00000
    219      -3.4513      2.00000
    220      -3.3992      2.00000
    221      -3.2924      2.00000
    222      -3.2479      2.00000
    223      -3.1497      2.00000
    224      -3.1170      2.00000
    225      -3.1011      2.00000
    226      -3.0871      2.00000
    227      -3.0612      2.00000
    228      -3.0276      2.00000
    229      -3.0109      2.00000
    230      -2.9738      2.00000
    231      -2.9662      2.00000
    232      -2.9575      2.00000
    233      -2.9359      2.00000
    234      -2.9052      2.00000
    235      -2.8684      2.00000
    236      -2.8158      2.00000
    237      -2.7923      2.00000
    238      -2.7841      2.00000
    239      -2.7647      2.00000
    240      -2.7502      2.00000
    241      -2.7463      2.00000
    242      -2.7310      2.00000
    243      -2.7256      2.00000
    244      -2.7059      2.00000
    245      -2.6933      2.00000
    246      -2.6744      2.00000
    247      -2.6604      2.00000
    248      -2.6389      2.00000
    249      -2.6347      2.00000
    250      -2.5988      2.00000
    251      -2.5885      2.00000
    252      -2.5769      2.00000
    253      -2.5616      2.00000
    254      -2.5483      2.00000
    255      -2.5169      2.00000
    256      -2.4985      2.00000
    257      -2.4913      2.00000
    258      -2.4583      2.00000
    259      -2.4491      2.00000
    260      -2.4190      2.00000
    261      -2.3794      2.00000
    262      -2.3741      2.00000
    263      -2.3440      2.00000
    264      -2.3395      2.00000
    265      -2.2885      2.00000
    266      -2.2686      2.00000
    267      -2.2333      2.00000
    268      -2.2272      2.00000
    269      -2.1884      2.00000
    270      -2.1809      2.00000
    271      -2.1559      2.00000
    272      -2.1347      2.00000
    273      -2.1240      2.00000
    274      -2.0916      2.00000
    275      -2.0546      2.00000
    276      -1.9883      2.00000
    277      -1.7076      2.00000
    278      -1.6584      2.00000
    279      -1.2229      2.00000
    280      -1.2003      2.00000
    281      -1.0778      2.00000
    282      -1.0637      2.00000
    283      -1.0011      2.00000
    284      -0.9647      2.00000
    285      -0.9515      2.00000
    286      -0.8727      2.00000
    287      -0.8495      2.00000
    288      -0.8405      2.00000
    289      -0.8005      2.00000
    290      -0.7852      2.00000
    291      -0.7582      2.00000
    292      -0.7429      2.00000
    293      -0.7318      2.00000
    294      -0.7127      2.00000
    295      -0.6948      2.00000
    296      -0.6827      2.00000
    297      -0.6753      2.00000
    298      -0.6489      2.00000
    299      -0.6229      2.00000
    300      -0.6056      2.00000
    301      -0.5932      2.00000
    302      -0.5691      2.00000
    303      -0.5543      2.00000
    304      -0.5411      2.00000
    305      -0.5101      2.00000
    306      -0.4853      2.00000
    307      -0.4759      2.00000
    308      -0.4597      2.00000
    309      -0.4365      2.00000
    310      -0.4149      2.00000
    311      -0.4018      2.00000
    312      -0.3804      2.00000
    313      -0.3678      2.00000
    314      -0.3590      2.00000
    315      -0.3391      2.00000
    316      -0.3353      2.00000
    317      -0.3153      2.00000
    318      -0.3072      2.00000
    319      -0.2938      2.00000
    320      -0.2800      2.00000
    321      -0.2700      2.00000
    322      -0.2352      2.00000
    323      -0.2287      2.00000
    324      -0.2269      2.00000
    325      -0.2059      2.00000
    326      -0.1918      2.00000
    327      -0.1856      2.00000
    328      -0.1461      2.00000
    329      -0.1424      2.00000
    330      -0.1235      2.00000
    331      -0.1130      2.00000
    332      -0.1046      2.00000
    333      -0.0779      2.00000
    334      -0.0537      2.00000
    335      -0.0430      2.00000
    336      -0.0128      2.00000
    337       0.0104      2.00000
    338       0.0233      2.00000
    339       0.0370      2.00000
    340       0.0556      2.00000
    341       0.0610      2.00000
    342       0.0846      2.00000
    343       0.1034      2.00000
    344       0.1508      2.00000
    345       0.1608      2.00000
    346       0.1787      2.00000
    347       0.1974      2.00000
    348       0.2092      2.00000
    349       0.2241      2.00000
    350       0.2460      2.00000
    351       0.2697      2.00000
    352       0.2902      2.00000
    353       0.3020      2.00000
    354       0.3343      2.00000
    355       0.3468      2.00000
    356       0.3745      2.00000
    357       0.4016      2.00000
    358       0.4420      2.00000
    359       0.4560      2.00000
    360       0.4713      2.00000
    361       0.4885      2.00000
    362       0.5317      2.00000
    363       0.5586      2.00000
    364       0.5664      2.00000
    365       0.6469      2.00000
    366       0.6734      2.00000
    367       0.6985      2.00000
    368       0.7190      2.00000
    369       0.7527      2.00000
    370       0.8039      2.00000
    371       0.8463      2.00000
    372       0.9135      2.00000
    373       0.9623      2.00000
    374       0.9675      2.00000
    375       1.0273      2.00000
    376       1.0321      2.00000
    377       1.0567      2.00000
    378       1.0706      2.00000
    379       1.0966      2.00000
    380       1.1067      2.00000
    381       1.1385      2.00000
    382       1.1644      2.00000
    383       1.1911      2.00000
    384       1.2108      2.00000
    385       1.2179      2.00000
    386       1.2228      2.00000
    387       1.2368      2.00000
    388       1.2487      2.00000
    389       1.2592      2.00000
    390       1.2720      2.00000
    391       1.3014      2.00000
    392       1.3093      2.00000
    393       1.3153      2.00000
    394       1.3312      2.00000
    395       1.3547      2.00000
    396       1.3722      2.00000
    397       1.3863      2.00000
    398       1.3969      2.00000
    399       1.4080      2.00000
    400       1.4195      2.00000
    401       1.4286      2.00000
    402       1.4603      2.00000
    403       1.4658      2.00000
    404       1.4748      2.00000
    405       1.4771      2.00000
    406       1.5083      2.00000
    407       1.5144      2.00000
    408       1.5326      2.00000
    409       1.5443      2.00000
    410       1.5611      2.00000
    411       1.5901      2.00000
    412       1.5933      2.00000
    413       1.6034      2.00000
    414       1.6183      2.00000
    415       1.6352      2.00000
    416       1.6487      2.00000
    417       1.6837      2.00000
    418       1.6898      2.00000
    419       1.7029      2.00000
    420       1.7336      2.00000
    421       1.7634      2.00000
    422       1.7786      2.00000
    423       1.7951      2.00000
    424       1.8105      2.00000
    425       1.8322      2.00000
    426       1.8688      2.00000
    427       1.9345      2.00000
    428       1.9678      2.00000
    429       1.9875      2.00000
    430       2.0210      2.00000
    431       2.0427      2.00000
    432       2.2104      2.00000
    433       6.8483      0.00000
    434       7.7586      0.00000
    435       7.8988      0.00000
    436       8.0031      0.00000
    437       8.0728      0.00000
    438       8.1808      0.00000
    439       8.2226      0.00000
    440       8.3039      0.00000
    441       8.3867      0.00000
    442       8.4183      0.00000
    443       8.4707      0.00000
    444       8.5019      0.00000
    445       8.5292      0.00000
    446       8.5589      0.00000
    447       8.5938      0.00000
    448       8.6043      0.00000
    449       8.6145      0.00000
    450       8.6900      0.00000
    451       8.7036      0.00000
    452       8.7257      0.00000
    453       8.7384      0.00000
    454       8.7889      0.00000
    455       8.8171      0.00000
    456       8.8298      0.00000
    457       8.8585      0.00000
    458       8.8604      0.00000
    459       8.8928      0.00000
    460       8.9120      0.00000
    461       8.9602      0.00000
    462       8.9627      0.00000
    463       8.9928      0.00000
    464       9.0214      0.00000
    465       9.0312      0.00000
    466       9.0367      0.00000
    467       9.0680      0.00000
    468       9.0786      0.00000
    469       9.1089      0.00000
    470       9.1163      0.00000
    471       9.1230      0.00000
    472       9.1604      0.00000
    473       9.1698      0.00000
    474       9.1925      0.00000
    475       9.2115      0.00000
    476       9.2205      0.00000
    477       9.2385      0.00000
    478       9.2490      0.00000
    479       9.2644      0.00000
    480       9.2765      0.00000
    481       9.2923      0.00000
    482       9.3042      0.00000
    483       9.3174      0.00000
    484       9.3303      0.00000
    485       9.3543      0.00000
    486       9.3592      0.00000
    487       9.3637      0.00000
    488       9.3782      0.00000
    489       9.3945      0.00000
    490       9.4069      0.00000
    491       9.4249      0.00000
    492       9.4432      0.00000
    493       9.4541      0.00000
    494       9.4681      0.00000
    495       9.4901      0.00000
    496       9.5040      0.00000
    497       9.5119      0.00000
    498       9.5409      0.00000
    499       9.5503      0.00000
    500       9.5570      0.00000
    501       9.5636      0.00000
    502       9.5822      0.00000
    503       9.5898      0.00000
    504       9.6039      0.00000
    505       9.6169      0.00000
    506       9.6359      0.00000
    507       9.6500      0.00000
    508       9.6561      0.00000
    509       9.6760      0.00000
    510       9.7035      0.00000
    511       9.7094      0.00000
    512       9.7189      0.00000
    513       9.7336      0.00000
    514       9.7530      0.00000
    515       9.7656      0.00000
    516       9.7826      0.00000
    517       9.7935      0.00000
    518       9.8050      0.00000
    519       9.8377      0.00000
    520       9.8453      0.00000
    521       9.8795      0.00000
    522       9.9125      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3134      2.00000
      2     -36.2723      2.00000
      3     -36.2580      2.00000
      4     -36.2174      2.00000
      5     -36.1911      2.00000
      6     -36.1728      2.00000
      7     -36.1319      2.00000
      8     -36.0708      2.00000
      9     -35.9658      2.00000
     10     -35.9493      2.00000
     11     -35.8671      2.00000
     12     -35.8186      2.00000
     13     -35.8035      2.00000
     14     -35.7880      2.00000
     15     -35.7819      2.00000
     16     -35.7360      2.00000
     17     -35.7334      2.00000
     18     -35.7272      2.00000
     19     -35.6875      2.00000
     20     -35.6789      2.00000
     21     -35.6249      2.00000
     22     -35.5483      2.00000
     23     -35.5437      2.00000
     24     -35.5200      2.00000
     25     -35.5166      2.00000
     26     -35.5131      2.00000
     27     -35.5080      2.00000
     28     -35.4502      2.00000
     29     -35.4410      2.00000
     30     -35.4314      2.00000
     31     -19.6833      2.00000
     32     -18.6745      2.00000
     33     -18.5732      2.00000
     34     -18.5116      2.00000
     35     -18.3746      2.00000
     36     -18.3462      2.00000
     37     -18.3314      2.00000
     38     -18.2649      2.00000
     39     -18.2495      2.00000
     40     -18.2044      2.00000
     41     -18.1196      2.00000
     42     -18.1113      2.00000
     43     -18.0489      2.00000
     44     -18.0323      2.00000
     45     -18.0156      2.00000
     46     -17.9891      2.00000
     47     -17.9857      2.00000
     48     -17.9223      2.00000
     49     -17.8527      2.00000
     50     -17.6636      2.00000
     51     -17.6467      2.00000
     52     -17.5773      2.00000
     53     -17.4986      2.00000
     54     -17.4783      2.00000
     55     -17.4600      2.00000
     56     -17.4494      2.00000
     57     -17.4103      2.00000
     58     -17.3884      2.00000
     59     -17.3647      2.00000
     60     -17.3502      2.00000
     61     -17.3433      2.00000
     62     -17.3323      2.00000
     63     -17.3127      2.00000
     64     -17.2832      2.00000
     65     -17.2525      2.00000
     66     -17.2373      2.00000
     67     -17.2246      2.00000
     68     -17.2070      2.00000
     69     -17.1994      2.00000
     70     -17.1823      2.00000
     71     -17.1789      2.00000
     72     -17.1483      2.00000
     73     -17.1307      2.00000
     74     -17.1200      2.00000
     75     -17.1107      2.00000
     76     -17.0960      2.00000
     77     -17.0949      2.00000
     78     -17.0749      2.00000
     79     -17.0636      2.00000
     80     -17.0545      2.00000
     81     -17.0402      2.00000
     82     -17.0321      2.00000
     83     -17.0188      2.00000
     84     -17.0085      2.00000
     85     -16.9958      2.00000
     86     -16.9899      2.00000
     87     -16.9770      2.00000
     88     -16.9727      2.00000
     89     -16.9621      2.00000
     90     -16.9564      2.00000
     91     -16.9446      2.00000
     92     -16.9340      2.00000
     93     -16.9096      2.00000
     94     -16.8951      2.00000
     95     -16.8862      2.00000
     96     -16.8826      2.00000
     97     -16.8705      2.00000
     98     -16.8549      2.00000
     99     -16.8491      2.00000
    100     -16.8424      2.00000
    101     -16.8269      2.00000
    102     -16.8208      2.00000
    103     -16.8085      2.00000
    104     -16.7965      2.00000
    105     -16.7944      2.00000
    106     -16.7785      2.00000
    107     -16.7676      2.00000
    108     -16.7659      2.00000
    109     -16.7514      2.00000
    110     -16.7416      2.00000
    111     -16.7407      2.00000
    112     -16.7270      2.00000
    113     -16.7138      2.00000
    114     -16.7098      2.00000
    115     -16.7039      2.00000
    116     -16.6905      2.00000
    117     -16.6762      2.00000
    118     -16.6699      2.00000
    119     -16.6547      2.00000
    120     -16.6415      2.00000
    121     -16.6326      2.00000
    122     -16.6253      2.00000
    123     -16.6055      2.00000
    124     -16.5950      2.00000
    125     -16.5898      2.00000
    126     -16.5754      2.00000
    127     -16.5720      2.00000
    128     -16.5578      2.00000
    129     -16.5537      2.00000
    130     -16.5460      2.00000
    131     -16.5384      2.00000
    132     -16.4871      2.00000
    133     -16.4766      2.00000
    134     -16.4468      2.00000
    135     -16.4332      2.00000
    136     -16.4089      2.00000
    137     -16.4057      2.00000
    138     -16.3747      2.00000
    139     -16.3417      2.00000
    140     -15.7627      2.00000
    141     -15.7260      2.00000
    142     -15.6878      2.00000
    143     -15.6177      2.00000
    144     -15.5374      2.00000
    145     -15.5100      2.00000
    146     -15.4953      2.00000
    147     -15.4534      2.00000
    148     -15.4239      2.00000
    149     -15.4155      2.00000
    150     -15.3987      2.00000
    151     -15.3844      2.00000
    152     -15.3754      2.00000
    153     -15.3560      2.00000
    154     -15.3504      2.00000
    155     -15.3290      2.00000
    156     -15.3214      2.00000
    157     -15.2796      2.00000
    158     -15.2430      2.00000
    159     -15.2315      2.00000
    160     -15.2158      2.00000
    161     -15.2021      2.00000
    162     -15.1997      2.00000
    163     -15.1890      2.00000
    164     -15.1860      2.00000
    165     -15.1820      2.00000
    166     -15.1681      2.00000
    167     -15.1624      2.00000
    168     -15.1475      2.00000
    169     -15.1150      2.00000
    170     -15.1051      2.00000
    171     -15.0898      2.00000
    172     -15.0794      2.00000
    173     -15.0625      2.00000
    174     -15.0493      2.00000
    175     -15.0294      2.00000
    176     -15.0105      2.00000
    177     -15.0030      2.00000
    178     -14.9904      2.00000
    179     -14.9784      2.00000
    180     -14.9541      2.00000
    181     -14.9365      2.00000
    182     -14.9303      2.00000
    183     -14.9047      2.00000
    184     -14.8965      2.00000
    185     -14.8875      2.00000
    186     -14.8661      2.00000
    187     -14.8586      2.00000
    188     -14.8424      2.00000
    189     -14.8315      2.00000
    190     -14.7942      2.00000
    191     -14.7699      2.00000
    192     -14.7630      2.00000
    193     -14.7579      2.00000
    194     -14.7297      2.00000
    195     -14.5574      2.00000
    196     -14.5402      2.00000
    197     -14.4637      2.00000
    198     -13.9198      2.00000
    199      -7.8618      2.00000
    200      -5.4025      2.00000
    201      -5.2924      2.00000
    202      -5.2592      2.00000
    203      -5.1150      2.00000
    204      -5.0879      2.00000
    205      -5.0117      2.00000
    206      -4.9957      2.00000
    207      -4.9760      2.00000
    208      -4.9541      2.00000
    209      -4.8862      2.00000
    210      -4.8082      2.00000
    211      -4.7916      2.00000
    212      -4.7475      2.00000
    213      -4.6973      2.00000
    214      -4.6769      2.00000
    215      -4.6702      2.00000
    216      -4.6098      2.00000
    217      -4.5396      2.00000
    218      -3.7256      2.00000
    219      -3.5221      2.00000
    220      -3.3846      2.00000
    221      -3.2811      2.00000
    222      -3.2562      2.00000
    223      -3.1541      2.00000
    224      -3.1327      2.00000
    225      -3.0995      2.00000
    226      -3.0811      2.00000
    227      -3.0598      2.00000
    228      -3.0138      2.00000
    229      -3.0052      2.00000
    230      -2.9828      2.00000
    231      -2.9713      2.00000
    232      -2.9643      2.00000
    233      -2.9221      2.00000
    234      -2.9088      2.00000
    235      -2.8920      2.00000
    236      -2.8158      2.00000
    237      -2.7927      2.00000
    238      -2.7890      2.00000
    239      -2.7522      2.00000
    240      -2.7474      2.00000
    241      -2.7420      2.00000
    242      -2.7272      2.00000
    243      -2.7202      2.00000
    244      -2.7065      2.00000
    245      -2.6868      2.00000
    246      -2.6794      2.00000
    247      -2.6652      2.00000
    248      -2.6507      2.00000
    249      -2.6370      2.00000
    250      -2.6201      2.00000
    251      -2.5981      2.00000
    252      -2.5694      2.00000
    253      -2.5523      2.00000
    254      -2.5404      2.00000
    255      -2.5181      2.00000
    256      -2.5053      2.00000
    257      -2.4846      2.00000
    258      -2.4575      2.00000
    259      -2.4431      2.00000
    260      -2.4168      2.00000
    261      -2.3883      2.00000
    262      -2.3800      2.00000
    263      -2.3430      2.00000
    264      -2.3362      2.00000
    265      -2.2960      2.00000
    266      -2.2822      2.00000
    267      -2.2286      2.00000
    268      -2.2194      2.00000
    269      -2.1857      2.00000
    270      -2.1702      2.00000
    271      -2.1535      2.00000
    272      -2.1300      2.00000
    273      -2.1179      2.00000
    274      -2.0950      2.00000
    275      -2.0526      2.00000
    276      -1.9875      2.00000
    277      -1.7204      2.00000
    278      -1.6577      2.00000
    279      -1.2217      2.00000
    280      -1.1859      2.00000
    281      -1.0885      2.00000
    282      -1.0643      2.00000
    283      -1.0139      2.00000
    284      -0.9586      2.00000
    285      -0.9353      2.00000
    286      -0.9059      2.00000
    287      -0.8540      2.00000
    288      -0.8216      2.00000
    289      -0.7976      2.00000
    290      -0.7776      2.00000
    291      -0.7496      2.00000
    292      -0.7331      2.00000
    293      -0.7244      2.00000
    294      -0.7090      2.00000
    295      -0.6948      2.00000
    296      -0.6665      2.00000
    297      -0.6598      2.00000
    298      -0.6469      2.00000
    299      -0.6366      2.00000
    300      -0.6218      2.00000
    301      -0.5890      2.00000
    302      -0.5729      2.00000
    303      -0.5502      2.00000
    304      -0.5355      2.00000
    305      -0.5285      2.00000
    306      -0.4912      2.00000
    307      -0.4830      2.00000
    308      -0.4591      2.00000
    309      -0.4394      2.00000
    310      -0.4239      2.00000
    311      -0.3943      2.00000
    312      -0.3904      2.00000
    313      -0.3694      2.00000
    314      -0.3623      2.00000
    315      -0.3407      2.00000
    316      -0.3245      2.00000
    317      -0.3098      2.00000
    318      -0.3078      2.00000
    319      -0.2844      2.00000
    320      -0.2745      2.00000
    321      -0.2618      2.00000
    322      -0.2451      2.00000
    323      -0.2262      2.00000
    324      -0.2121      2.00000
    325      -0.2082      2.00000
    326      -0.2000      2.00000
    327      -0.1807      2.00000
    328      -0.1648      2.00000
    329      -0.1382      2.00000
    330      -0.1268      2.00000
    331      -0.1126      2.00000
    332      -0.0991      2.00000
    333      -0.0700      2.00000
    334      -0.0387      2.00000
    335      -0.0326      2.00000
    336      -0.0107      2.00000
    337      -0.0007      2.00000
    338       0.0189      2.00000
    339       0.0225      2.00000
    340       0.0526      2.00000
    341       0.0544      2.00000
    342       0.0811      2.00000
    343       0.1192      2.00000
    344       0.1392      2.00000
    345       0.1614      2.00000
    346       0.1827      2.00000
    347       0.1915      2.00000
    348       0.2073      2.00000
    349       0.2353      2.00000
    350       0.2449      2.00000
    351       0.2711      2.00000
    352       0.2797      2.00000
    353       0.2956      2.00000
    354       0.3247      2.00000
    355       0.3597      2.00000
    356       0.3749      2.00000
    357       0.4128      2.00000
    358       0.4227      2.00000
    359       0.4471      2.00000
    360       0.4844      2.00000
    361       0.4893      2.00000
    362       0.5204      2.00000
    363       0.5540      2.00000
    364       0.5607      2.00000
    365       0.6456      2.00000
    366       0.6747      2.00000
    367       0.6949      2.00000
    368       0.7232      2.00000
    369       0.7527      2.00000
    370       0.8168      2.00000
    371       0.8560      2.00000
    372       0.9166      2.00000
    373       0.9399      2.00000
    374       0.9851      2.00000
    375       1.0176      2.00000
    376       1.0392      2.00000
    377       1.0579      2.00000
    378       1.0946      2.00000
    379       1.1002      2.00000
    380       1.1090      2.00000
    381       1.1296      2.00000
    382       1.1638      2.00000
    383       1.1857      2.00000
    384       1.2094      2.00000
    385       1.2214      2.00000
    386       1.2294      2.00000
    387       1.2339      2.00000
    388       1.2380      2.00000
    389       1.2470      2.00000
    390       1.2847      2.00000
    391       1.2892      2.00000
    392       1.2972      2.00000
    393       1.3315      2.00000
    394       1.3337      2.00000
    395       1.3500      2.00000
    396       1.3710      2.00000
    397       1.3826      2.00000
    398       1.3924      2.00000
    399       1.4100      2.00000
    400       1.4267      2.00000
    401       1.4352      2.00000
    402       1.4518      2.00000
    403       1.4547      2.00000
    404       1.4740      2.00000
    405       1.4884      2.00000
    406       1.4975      2.00000
    407       1.5094      2.00000
    408       1.5212      2.00000
    409       1.5393      2.00000
    410       1.5629      2.00000
    411       1.5795      2.00000
    412       1.6037      2.00000
    413       1.6070      2.00000
    414       1.6115      2.00000
    415       1.6363      2.00000
    416       1.6633      2.00000
    417       1.6844      2.00000
    418       1.6985      2.00000
    419       1.7044      2.00000
    420       1.7420      2.00000
    421       1.7565      2.00000
    422       1.7860      2.00000
    423       1.7944      2.00000
    424       1.8149      2.00000
    425       1.8315      2.00000
    426       1.8665      2.00000
    427       1.9285      2.00000
    428       1.9671      2.00000
    429       1.9901      2.00000
    430       2.0381      2.00000
    431       2.0472      2.00000
    432       2.2012      2.00000
    433       6.8357      0.00000
    434       7.7195      0.00000
    435       7.9092      0.00000
    436       8.0311      0.00000
    437       8.0951      0.00000
    438       8.1952      0.00000
    439       8.2184      0.00000
    440       8.2858      0.00000
    441       8.3876      0.00000
    442       8.4136      0.00000
    443       8.4457      0.00000
    444       8.4791      0.00000
    445       8.5276      0.00000
    446       8.5656      0.00000
    447       8.6021      0.00000
    448       8.6203      0.00000
    449       8.6591      0.00000
    450       8.6748      0.00000
    451       8.7291      0.00000
    452       8.7403      0.00000
    453       8.7639      0.00000
    454       8.7870      0.00000
    455       8.7999      0.00000
    456       8.8337      0.00000
    457       8.8690      0.00000
    458       8.8850      0.00000
    459       8.8863      0.00000
    460       8.9158      0.00000
    461       8.9387      0.00000
    462       8.9550      0.00000
    463       8.9855      0.00000
    464       9.0065      0.00000
    465       9.0111      0.00000
    466       9.0411      0.00000
    467       9.0612      0.00000
    468       9.0873      0.00000
    469       9.1108      0.00000
    470       9.1234      0.00000
    471       9.1539      0.00000
    472       9.1565      0.00000
    473       9.1694      0.00000
    474       9.1920      0.00000
    475       9.2039      0.00000
    476       9.2248      0.00000
    477       9.2298      0.00000
    478       9.2419      0.00000
    479       9.2592      0.00000
    480       9.2698      0.00000
    481       9.2959      0.00000
    482       9.3064      0.00000
    483       9.3085      0.00000
    484       9.3207      0.00000
    485       9.3454      0.00000
    486       9.3539      0.00000
    487       9.3639      0.00000
    488       9.3868      0.00000
    489       9.4050      0.00000
    490       9.4107      0.00000
    491       9.4328      0.00000
    492       9.4410      0.00000
    493       9.4580      0.00000
    494       9.4740      0.00000
    495       9.4915      0.00000
    496       9.4969      0.00000
    497       9.5197      0.00000
    498       9.5306      0.00000
    499       9.5396      0.00000
    500       9.5517      0.00000
    501       9.5655      0.00000
    502       9.5741      0.00000
    503       9.5853      0.00000
    504       9.6076      0.00000
    505       9.6144      0.00000
    506       9.6274      0.00000
    507       9.6477      0.00000
    508       9.6509      0.00000
    509       9.6750      0.00000
    510       9.6860      0.00000
    511       9.6970      0.00000
    512       9.7191      0.00000
    513       9.7336      0.00000
    514       9.7423      0.00000
    515       9.7566      0.00000
    516       9.7729      0.00000
    517       9.8074      0.00000
    518       9.8186      0.00000
    519       9.8411      0.00000
    520       9.8533      0.00000
    521       9.8729      0.00000
    522       9.8886      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3134      2.00000
      2     -36.2723      2.00000
      3     -36.2580      2.00000
      4     -36.2174      2.00000
      5     -36.1911      2.00000
      6     -36.1728      2.00000
      7     -36.1319      2.00000
      8     -36.0708      2.00000
      9     -35.9658      2.00000
     10     -35.9493      2.00000
     11     -35.8671      2.00000
     12     -35.8186      2.00000
     13     -35.8035      2.00000
     14     -35.7880      2.00000
     15     -35.7819      2.00000
     16     -35.7360      2.00000
     17     -35.7334      2.00000
     18     -35.7272      2.00000
     19     -35.6875      2.00000
     20     -35.6789      2.00000
     21     -35.6249      2.00000
     22     -35.5483      2.00000
     23     -35.5437      2.00000
     24     -35.5200      2.00000
     25     -35.5166      2.00000
     26     -35.5131      2.00000
     27     -35.5080      2.00000
     28     -35.4502      2.00000
     29     -35.4410      2.00000
     30     -35.4314      2.00000
     31     -19.6825      2.00000
     32     -18.6714      2.00000
     33     -18.5815      2.00000
     34     -18.5108      2.00000
     35     -18.3866      2.00000
     36     -18.3491      2.00000
     37     -18.3030      2.00000
     38     -18.2706      2.00000
     39     -18.2407      2.00000
     40     -18.2197      2.00000
     41     -18.1201      2.00000
     42     -18.1120      2.00000
     43     -18.0400      2.00000
     44     -18.0308      2.00000
     45     -18.0230      2.00000
     46     -18.0003      2.00000
     47     -17.9842      2.00000
     48     -17.9178      2.00000
     49     -17.8519      2.00000
     50     -17.6771      2.00000
     51     -17.6403      2.00000
     52     -17.5235      2.00000
     53     -17.5014      2.00000
     54     -17.4808      2.00000
     55     -17.4703      2.00000
     56     -17.4511      2.00000
     57     -17.4173      2.00000
     58     -17.4049      2.00000
     59     -17.3694      2.00000
     60     -17.3679      2.00000
     61     -17.3494      2.00000
     62     -17.3281      2.00000
     63     -17.3114      2.00000
     64     -17.2722      2.00000
     65     -17.2450      2.00000
     66     -17.2415      2.00000
     67     -17.2176      2.00000
     68     -17.2089      2.00000
     69     -17.1943      2.00000
     70     -17.1818      2.00000
     71     -17.1778      2.00000
     72     -17.1566      2.00000
     73     -17.1406      2.00000
     74     -17.1292      2.00000
     75     -17.1135      2.00000
     76     -17.1067      2.00000
     77     -17.0901      2.00000
     78     -17.0750      2.00000
     79     -17.0577      2.00000
     80     -17.0375      2.00000
     81     -17.0312      2.00000
     82     -17.0227      2.00000
     83     -17.0203      2.00000
     84     -17.0035      2.00000
     85     -16.9925      2.00000
     86     -16.9800      2.00000
     87     -16.9789      2.00000
     88     -16.9688      2.00000
     89     -16.9669      2.00000
     90     -16.9522      2.00000
     91     -16.9357      2.00000
     92     -16.9245      2.00000
     93     -16.9145      2.00000
     94     -16.9119      2.00000
     95     -16.8929      2.00000
     96     -16.8848      2.00000
     97     -16.8737      2.00000
     98     -16.8670      2.00000
     99     -16.8465      2.00000
    100     -16.8442      2.00000
    101     -16.8339      2.00000
    102     -16.8284      2.00000
    103     -16.8153      2.00000
    104     -16.7928      2.00000
    105     -16.7905      2.00000
    106     -16.7773      2.00000
    107     -16.7669      2.00000
    108     -16.7575      2.00000
    109     -16.7492      2.00000
    110     -16.7458      2.00000
    111     -16.7329      2.00000
    112     -16.7284      2.00000
    113     -16.7178      2.00000
    114     -16.7079      2.00000
    115     -16.6970      2.00000
    116     -16.6925      2.00000
    117     -16.6763      2.00000
    118     -16.6738      2.00000
    119     -16.6505      2.00000
    120     -16.6418      2.00000
    121     -16.6335      2.00000
    122     -16.6250      2.00000
    123     -16.6048      2.00000
    124     -16.5979      2.00000
    125     -16.5892      2.00000
    126     -16.5777      2.00000
    127     -16.5715      2.00000
    128     -16.5620      2.00000
    129     -16.5500      2.00000
    130     -16.5487      2.00000
    131     -16.5352      2.00000
    132     -16.4952      2.00000
    133     -16.4736      2.00000
    134     -16.4425      2.00000
    135     -16.4367      2.00000
    136     -16.4076      2.00000
    137     -16.4042      2.00000
    138     -16.3702      2.00000
    139     -16.3445      2.00000
    140     -15.7746      2.00000
    141     -15.7282      2.00000
    142     -15.6761      2.00000
    143     -15.6124      2.00000
    144     -15.5458      2.00000
    145     -15.4993      2.00000
    146     -15.4956      2.00000
    147     -15.4596      2.00000
    148     -15.4338      2.00000
    149     -15.4090      2.00000
    150     -15.4011      2.00000
    151     -15.3884      2.00000
    152     -15.3733      2.00000
    153     -15.3541      2.00000
    154     -15.3358      2.00000
    155     -15.3221      2.00000
    156     -15.3119      2.00000
    157     -15.2852      2.00000
    158     -15.2457      2.00000
    159     -15.2313      2.00000
    160     -15.2242      2.00000
    161     -15.2086      2.00000
    162     -15.2023      2.00000
    163     -15.1920      2.00000
    164     -15.1863      2.00000
    165     -15.1764      2.00000
    166     -15.1700      2.00000
    167     -15.1647      2.00000
    168     -15.1435      2.00000
    169     -15.1125      2.00000
    170     -15.1038      2.00000
    171     -15.0938      2.00000
    172     -15.0757      2.00000
    173     -15.0604      2.00000
    174     -15.0469      2.00000
    175     -15.0341      2.00000
    176     -15.0120      2.00000
    177     -15.0021      2.00000
    178     -14.9902      2.00000
    179     -14.9846      2.00000
    180     -14.9597      2.00000
    181     -14.9271      2.00000
    182     -14.9262      2.00000
    183     -14.9174      2.00000
    184     -14.8895      2.00000
    185     -14.8868      2.00000
    186     -14.8645      2.00000
    187     -14.8597      2.00000
    188     -14.8423      2.00000
    189     -14.8261      2.00000
    190     -14.8000      2.00000
    191     -14.7712      2.00000
    192     -14.7636      2.00000
    193     -14.7536      2.00000
    194     -14.7307      2.00000
    195     -14.5571      2.00000
    196     -14.5403      2.00000
    197     -14.4639      2.00000
    198     -13.9225      2.00000
    199      -7.8617      2.00000
    200      -5.4037      2.00000
    201      -5.3177      2.00000
    202      -5.2257      2.00000
    203      -5.1122      2.00000
    204      -5.0884      2.00000
    205      -5.0153      2.00000
    206      -4.9895      2.00000
    207      -4.9701      2.00000
    208      -4.9618      2.00000
    209      -4.8833      2.00000
    210      -4.8049      2.00000
    211      -4.7935      2.00000
    212      -4.7531      2.00000
    213      -4.7101      2.00000
    214      -4.6809      2.00000
    215      -4.6591      2.00000
    216      -4.6050      2.00000
    217      -4.5394      2.00000
    218      -3.7002      2.00000
    219      -3.5457      2.00000
    220      -3.3834      2.00000
    221      -3.2719      2.00000
    222      -3.2478      2.00000
    223      -3.1601      2.00000
    224      -3.1152      2.00000
    225      -3.0978      2.00000
    226      -3.0651      2.00000
    227      -3.0558      2.00000
    228      -3.0214      2.00000
    229      -3.0029      2.00000
    230      -2.9734      2.00000
    231      -2.9652      2.00000
    232      -2.9632      2.00000
    233      -2.9437      2.00000
    234      -2.9028      2.00000
    235      -2.8580      2.00000
    236      -2.8509      2.00000
    237      -2.8138      2.00000
    238      -2.7889      2.00000
    239      -2.7686      2.00000
    240      -2.7605      2.00000
    241      -2.7429      2.00000
    242      -2.7382      2.00000
    243      -2.7307      2.00000
    244      -2.7228      2.00000
    245      -2.6923      2.00000
    246      -2.6696      2.00000
    247      -2.6643      2.00000
    248      -2.6438      2.00000
    249      -2.6363      2.00000
    250      -2.6037      2.00000
    251      -2.5974      2.00000
    252      -2.5723      2.00000
    253      -2.5609      2.00000
    254      -2.5444      2.00000
    255      -2.5185      2.00000
    256      -2.5017      2.00000
    257      -2.4866      2.00000
    258      -2.4569      2.00000
    259      -2.4332      2.00000
    260      -2.4212      2.00000
    261      -2.3890      2.00000
    262      -2.3800      2.00000
    263      -2.3510      2.00000
    264      -2.3288      2.00000
    265      -2.2886      2.00000
    266      -2.2811      2.00000
    267      -2.2371      2.00000
    268      -2.2214      2.00000
    269      -2.1899      2.00000
    270      -2.1846      2.00000
    271      -2.1549      2.00000
    272      -2.1288      2.00000
    273      -2.1054      2.00000
    274      -2.0894      2.00000
    275      -2.0416      2.00000
    276      -1.9907      2.00000
    277      -1.7327      2.00000
    278      -1.6600      2.00000
    279      -1.2389      2.00000
    280      -1.1869      2.00000
    281      -1.0699      2.00000
    282      -1.0473      2.00000
    283      -1.0173      2.00000
    284      -0.9637      2.00000
    285      -0.9433      2.00000
    286      -0.8731      2.00000
    287      -0.8620      2.00000
    288      -0.8083      2.00000
    289      -0.7998      2.00000
    290      -0.7845      2.00000
    291      -0.7528      2.00000
    292      -0.7392      2.00000
    293      -0.7293      2.00000
    294      -0.7178      2.00000
    295      -0.7080      2.00000
    296      -0.6882      2.00000
    297      -0.6801      2.00000
    298      -0.6415      2.00000
    299      -0.6272      2.00000
    300      -0.6157      2.00000
    301      -0.5966      2.00000
    302      -0.5704      2.00000
    303      -0.5558      2.00000
    304      -0.5352      2.00000
    305      -0.5201      2.00000
    306      -0.5033      2.00000
    307      -0.4591      2.00000
    308      -0.4522      2.00000
    309      -0.4404      2.00000
    310      -0.4101      2.00000
    311      -0.3851      2.00000
    312      -0.3778      2.00000
    313      -0.3666      2.00000
    314      -0.3594      2.00000
    315      -0.3437      2.00000
    316      -0.3236      2.00000
    317      -0.3117      2.00000
    318      -0.3075      2.00000
    319      -0.2836      2.00000
    320      -0.2800      2.00000
    321      -0.2668      2.00000
    322      -0.2387      2.00000
    323      -0.2328      2.00000
    324      -0.2184      2.00000
    325      -0.2070      2.00000
    326      -0.1873      2.00000
    327      -0.1829      2.00000
    328      -0.1478      2.00000
    329      -0.1470      2.00000
    330      -0.1311      2.00000
    331      -0.1232      2.00000
    332      -0.1071      2.00000
    333      -0.0959      2.00000
    334      -0.0584      2.00000
    335      -0.0403      2.00000
    336      -0.0089      2.00000
    337      -0.0022      2.00000
    338       0.0160      2.00000
    339       0.0521      2.00000
    340       0.0577      2.00000
    341       0.0682      2.00000
    342       0.0842      2.00000
    343       0.1093      2.00000
    344       0.1451      2.00000
    345       0.1515      2.00000
    346       0.1775      2.00000
    347       0.1994      2.00000
    348       0.2067      2.00000
    349       0.2277      2.00000
    350       0.2411      2.00000
    351       0.2686      2.00000
    352       0.2925      2.00000
    353       0.3136      2.00000
    354       0.3385      2.00000
    355       0.3489      2.00000
    356       0.3764      2.00000
    357       0.4064      2.00000
    358       0.4314      2.00000
    359       0.4533      2.00000
    360       0.4785      2.00000
    361       0.4927      2.00000
    362       0.5228      2.00000
    363       0.5481      2.00000
    364       0.5637      2.00000
    365       0.6474      2.00000
    366       0.6720      2.00000
    367       0.7008      2.00000
    368       0.7225      2.00000
    369       0.7244      2.00000
    370       0.8512      2.00000
    371       0.8781      2.00000
    372       0.9099      2.00000
    373       0.9434      2.00000
    374       0.9955      2.00000
    375       1.0195      2.00000
    376       1.0355      2.00000
    377       1.0450      2.00000
    378       1.0653      2.00000
    379       1.0917      2.00000
    380       1.1015      2.00000
    381       1.1384      2.00000
    382       1.1676      2.00000
    383       1.1971      2.00000
    384       1.2047      2.00000
    385       1.2117      2.00000
    386       1.2235      2.00000
    387       1.2400      2.00000
    388       1.2437      2.00000
    389       1.2481      2.00000
    390       1.2754      2.00000
    391       1.2821      2.00000
    392       1.3034      2.00000
    393       1.3247      2.00000
    394       1.3408      2.00000
    395       1.3564      2.00000
    396       1.3816      2.00000
    397       1.3922      2.00000
    398       1.4046      2.00000
    399       1.4214      2.00000
    400       1.4270      2.00000
    401       1.4375      2.00000
    402       1.4535      2.00000
    403       1.4651      2.00000
    404       1.4683      2.00000
    405       1.4939      2.00000
    406       1.4982      2.00000
    407       1.5120      2.00000
    408       1.5228      2.00000
    409       1.5405      2.00000
    410       1.5592      2.00000
    411       1.5908      2.00000
    412       1.6028      2.00000
    413       1.6089      2.00000
    414       1.6163      2.00000
    415       1.6445      2.00000
    416       1.6528      2.00000
    417       1.6800      2.00000
    418       1.6942      2.00000
    419       1.7042      2.00000
    420       1.7330      2.00000
    421       1.7652      2.00000
    422       1.7765      2.00000
    423       1.7906      2.00000
    424       1.8140      2.00000
    425       1.8298      2.00000
    426       1.8730      2.00000
    427       1.9299      2.00000
    428       1.9708      2.00000
    429       1.9916      2.00000
    430       1.9979      2.00000
    431       2.0399      2.00000
    432       2.2034      2.00000
    433       6.8004      0.00000
    434       7.7578      0.00000
    435       7.8955      0.00000
    436       8.0138      0.00000
    437       8.0625      0.00000
    438       8.1587      0.00000
    439       8.2542      0.00000
    440       8.3226      0.00000
    441       8.4016      0.00000
    442       8.4418      0.00000
    443       8.4812      0.00000
    444       8.5043      0.00000
    445       8.5221      0.00000
    446       8.5416      0.00000
    447       8.5816      0.00000
    448       8.6112      0.00000
    449       8.6415      0.00000
    450       8.6583      0.00000
    451       8.6952      0.00000
    452       8.7193      0.00000
    453       8.7538      0.00000
    454       8.7906      0.00000
    455       8.8219      0.00000
    456       8.8329      0.00000
    457       8.8652      0.00000
    458       8.8719      0.00000
    459       8.8815      0.00000
    460       8.9326      0.00000
    461       8.9568      0.00000
    462       8.9703      0.00000
    463       8.9890      0.00000
    464       9.0083      0.00000
    465       9.0206      0.00000
    466       9.0428      0.00000
    467       9.0600      0.00000
    468       9.0867      0.00000
    469       9.0891      0.00000
    470       9.1387      0.00000
    471       9.1462      0.00000
    472       9.1611      0.00000
    473       9.1689      0.00000
    474       9.1871      0.00000
    475       9.2040      0.00000
    476       9.2263      0.00000
    477       9.2341      0.00000
    478       9.2420      0.00000
    479       9.2508      0.00000
    480       9.2544      0.00000
    481       9.2806      0.00000
    482       9.2928      0.00000
    483       9.3149      0.00000
    484       9.3234      0.00000
    485       9.3435      0.00000
    486       9.3548      0.00000
    487       9.3688      0.00000
    488       9.3802      0.00000
    489       9.3978      0.00000
    490       9.4222      0.00000
    491       9.4275      0.00000
    492       9.4379      0.00000
    493       9.4572      0.00000
    494       9.4673      0.00000
    495       9.4849      0.00000
    496       9.5089      0.00000
    497       9.5234      0.00000
    498       9.5406      0.00000
    499       9.5453      0.00000
    500       9.5604      0.00000
    501       9.5755      0.00000
    502       9.5857      0.00000
    503       9.5917      0.00000
    504       9.6000      0.00000
    505       9.6131      0.00000
    506       9.6224      0.00000
    507       9.6464      0.00000
    508       9.6608      0.00000
    509       9.6862      0.00000
    510       9.6949      0.00000
    511       9.7089      0.00000
    512       9.7122      0.00000
    513       9.7263      0.00000
    514       9.7484      0.00000
    515       9.7594      0.00000
    516       9.7918      0.00000
    517       9.8019      0.00000
    518       9.8239      0.00000
    519       9.8416      0.00000
    520       9.8607      0.00000
    521       9.8720      0.00000
    522       9.9032      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.029   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.029  -8.513   0.025   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.025  -8.591  -0.053  -0.034  10.336   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.276
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.276   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.087   0.248   0.167  -0.037   0.109   0.073
  0.523   0.138  -0.081   0.232   0.156  -0.020   0.060   0.040
 -0.087  -0.081   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.08: real time    0.08
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16909.32637-16793.97339-15825.98909    39.31420   -14.06208   -27.32605
  Hartree  5576.46993  5618.07021  6130.85964    10.68548     5.21853    -8.98327
  E(xc)   -4053.66312 -4053.09554 -4048.87549     0.19749    -0.21579    -0.06886
  Local   -1941.24350 -2073.87626 -3516.83498   -37.61404    -2.17121    29.96038
  n-local -2183.24934 -2182.33824 -2200.02869     1.46837     0.69848    -0.45319
  augment  1164.13030  1162.45111  1166.07991    -0.95137     0.58326     0.54513
  Kinetic 15135.44313 15109.69465 15078.42536   -16.06964     9.15235     6.08980
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.53549   -49.16396   -52.45986    -2.96950    -0.79646    -0.23605
  in kB     -46.48367   -48.07611   -51.29908    -2.90380    -0.77884    -0.23083
  external pressure =      -48.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.405E+01 0.962E+02   -.113E+03 0.540E+01 -.123E+03   0.178E+02 -.944E+01 0.266E+02   -.903E-04 -.732E-04 -.509E-03
   0.114E+03 0.243E+01 0.106E+03   -.134E+03 0.478E+01 -.132E+03   0.206E+02 -.723E+01 0.266E+02   -.259E-04 0.308E-03 0.687E-03
   0.105E+03 -.122E-01 0.920E+02   -.122E+03 0.978E+01 -.117E+03   0.173E+02 -.981E+01 0.253E+02   -.629E-03 -.130E-03 -.689E-03
   -.938E+02 -.324E+01 -.996E+02   0.110E+03 -.812E+01 0.127E+03   -.164E+02 0.114E+02 -.269E+02   -.483E-04 -.915E-05 0.826E-03
   -.103E+03 -.655E+01 -.105E+03   0.121E+03 -.308E+01 0.132E+03   -.180E+02 0.971E+01 -.269E+02   0.845E-03 -.156E-03 0.571E-03
   -.881E+02 -.212E+01 -.105E+03   0.105E+03 -.851E+01 0.132E+03   -.165E+02 0.106E+02 -.275E+02   0.150E-03 -.485E-04 0.128E-04
   -.503E+02 0.792E+02 0.964E+02   0.513E+02 -.991E+02 -.123E+03   -.983E+00 0.199E+02 0.266E+02   0.111E-03 -.209E-04 -.519E-03
   -.663E+02 0.916E+02 0.105E+03   0.704E+02 -.113E+03 -.132E+03   -.411E+01 0.212E+02 0.269E+02   -.813E-04 -.299E-03 0.304E-03
   -.550E+02 0.887E+02 0.887E+02   0.556E+02 -.109E+03 -.114E+03   -.571E+00 0.200E+02 0.251E+02   0.424E-03 -.412E-03 -.330E-03
   0.505E+02 -.773E+02 -.922E+02   -.489E+02 0.969E+02 0.119E+03   -.161E+01 -.196E+02 -.263E+02   0.232E-04 -.112E-03 0.713E-03
   0.622E+02 -.812E+02 -.106E+03   -.639E+02 0.101E+03 0.133E+03   0.169E+01 -.200E+02 -.270E+02   -.280E-03 0.832E-03 0.452E-03
   0.447E+02 -.755E+02 -.104E+03   -.439E+02 0.952E+02 0.132E+03   -.844E+00 -.197E+02 -.274E+02   -.174E-04 0.123E-03 0.270E-05
   -.422E+02 -.822E+02 0.964E+02   0.590E+02 0.924E+02 -.123E+03   -.168E+02 -.102E+02 0.268E+02   -.152E-04 0.924E-04 -.473E-03
   -.514E+02 -.896E+02 0.105E+03   0.692E+02 0.100E+03 -.133E+03   -.179E+02 -.107E+02 0.276E+02   0.197E-03 -.628E-04 0.515E-03
   -.452E+02 -.878E+02 0.952E+02   0.621E+02 0.977E+02 -.121E+03   -.170E+02 -.987E+01 0.256E+02   0.363E-04 0.473E-03 -.317E-03
   0.434E+02 0.807E+02 -.101E+03   -.607E+02 -.880E+02 0.128E+03   0.173E+02 0.731E+01 -.270E+02   0.103E-03 0.656E-04 0.737E-03
   0.426E+02 0.887E+02 -.101E+03   -.598E+02 -.985E+02 0.128E+03   0.172E+02 0.975E+01 -.272E+02   0.220E-03 -.296E-03 -.570E-03
   0.413E+02 0.767E+02 -.106E+03   -.586E+02 -.856E+02 0.134E+03   0.173E+02 0.892E+01 -.277E+02   -.163E-03 -.919E-04 0.294E-04
   -.916E+02 -.659E+01 0.971E+02   0.109E+03 -.224E+01 -.124E+03   -.175E+02 0.882E+01 0.272E+02   -.161E-04 0.105E-03 -.572E-03
   -.869E+02 -.757E+01 0.104E+03   0.103E+03 -.304E+01 -.132E+03   -.162E+02 0.107E+02 0.283E+02   0.247E-03 -.250E-03 -.801E-03
   -.936E+02 -.250E+01 0.968E+02   0.111E+03 -.702E+01 -.123E+03   -.173E+02 0.950E+01 0.262E+02   0.131E-03 0.315E-04 0.409E-03
   0.848E+02 -.124E+01 -.106E+03   -.101E+03 0.120E+02 0.134E+03   0.160E+02 -.108E+02 -.273E+02   -.104E-04 0.149E-03 -.680E-03
   0.947E+02 -.922E+01 -.836E+02   -.110E+03 0.202E+02 0.111E+03   0.152E+02 -.110E+02 -.272E+02   -.243E-03 0.103E-03 0.464E-03
   0.864E+02 0.252E+01 -.105E+03   -.103E+03 0.793E+01 0.133E+03   0.165E+02 -.105E+02 -.281E+02   -.200E-03 -.246E-04 0.444E-03
   0.541E+02 -.796E+02 0.962E+02   -.548E+02 0.998E+02 -.123E+03   0.743E+00 -.202E+02 0.271E+02   -.668E-04 -.121E-03 -.553E-03
   0.544E+02 -.738E+02 0.102E+03   -.531E+02 0.934E+02 -.130E+03   -.130E+01 -.197E+02 0.276E+02   0.217E-03 0.615E-03 -.459E-03
   0.504E+02 -.798E+02 0.969E+02   -.506E+02 0.995E+02 -.123E+03   0.224E+00 -.197E+02 0.264E+02   -.578E-04 0.701E-04 0.415E-03
   -.437E+02 0.747E+02 -.106E+03   0.422E+02 -.940E+02 0.133E+03   0.153E+01 0.193E+02 -.272E+02   -.862E-04 -.404E-04 -.676E-03
   -.442E+02 0.815E+02 -.795E+02   0.421E+02 -.101E+03 0.106E+03   0.201E+01 0.192E+02 -.266E+02   0.197E-03 -.285E-03 0.206E-03
   -.463E+02 0.745E+02 -.105E+03   0.452E+02 -.941E+02 0.133E+03   0.113E+01 0.196E+02 -.282E+02   0.112E-03 -.138E-03 0.520E-03
   0.414E+02 0.867E+02 0.964E+02   -.581E+02 -.990E+02 -.123E+03   0.167E+02 0.123E+02 0.268E+02   0.471E-04 -.269E-04 -.593E-03
   0.450E+02 0.848E+02 0.107E+03   -.623E+02 -.942E+02 -.133E+03   0.173E+02 0.915E+01 0.266E+02   0.391E-03 0.724E-04 0.445E-03
   0.452E+02 0.834E+02 0.957E+02   -.622E+02 -.937E+02 -.122E+03   0.170E+02 0.103E+02 0.261E+02   -.635E-04 -.112E-03 0.407E-03
   -.441E+02 -.745E+02 -.105E+03   0.618E+02 0.833E+02 0.132E+03   -.177E+02 -.878E+01 -.270E+02   0.120E-03 -.790E-04 -.705E-03
   -.525E+02 -.492E+02 -.886E+02   0.693E+02 0.567E+02 0.116E+03   -.167E+02 -.764E+01 -.266E+02   -.164E-03 0.400E-04 0.697E-04
   -.428E+02 -.784E+02 -.103E+03   0.605E+02 0.877E+02 0.131E+03   -.177E+02 -.924E+01 -.280E+02   -.324E-04 0.885E-04 0.162E-03
   -.657E+02 -.236E+02 -.546E+01   0.914E+02 0.427E+02 0.583E+01   -.258E+02 -.191E+02 -.376E+00   -.380E-04 -.837E-04 -.912E-03
   -.664E+02 -.239E+02 0.967E+01   0.912E+02 0.445E+02 -.941E+01   -.248E+02 -.206E+02 -.198E+00   0.566E-03 0.590E-03 0.713E-03
   -.648E+02 -.233E+02 -.499E+01   0.908E+02 0.424E+02 0.553E+01   -.259E+02 -.191E+02 -.542E+00   -.209E-04 -.146E-03 0.337E-04
   0.649E+02 0.238E+02 -.203E+01   -.909E+02 -.426E+02 0.188E+01   0.260E+02 0.188E+02 0.146E+00   -.150E-03 -.171E-03 0.667E-05
   0.725E+02 0.254E+02 0.754E+01   -.989E+02 -.454E+02 -.841E+01   0.263E+02 0.198E+02 0.878E+00   -.260E-04 0.363E-03 0.394E-04
   0.632E+02 0.242E+02 -.225E+01   -.890E+02 -.434E+02 0.238E+01   0.258E+02 0.192E+02 -.145E+00   0.964E-04 0.796E-04 0.246E-03
   0.524E+02 -.414E+02 -.541E+01   -.819E+02 0.542E+02 0.560E+01   0.295E+02 -.128E+02 -.196E+00   0.863E-04 -.214E-04 -.921E-03
   0.582E+02 -.309E+02 0.819E+01   -.882E+02 0.425E+02 -.855E+01   0.300E+02 -.117E+02 0.422E+00   -.736E-03 0.270E-03 0.916E-03
   0.516E+02 -.451E+02 -.253E+01   -.811E+02 0.580E+02 0.288E+01   0.294E+02 -.129E+02 -.341E+00   0.403E-03 0.485E-04 -.869E-04
   -.527E+02 0.489E+02 -.304E+01   0.819E+02 -.617E+02 0.297E+01   -.292E+02 0.128E+02 0.640E-01   0.297E-03 -.425E-04 0.112E-03
   -.534E+02 0.364E+02 0.690E+01   0.840E+02 -.486E+02 -.747E+01   -.306E+02 0.123E+02 0.603E+00   -.128E-02 0.803E-04 -.180E-03
   -.527E+02 0.434E+02 -.270E+01   0.822E+02 -.561E+02 0.277E+01   -.295E+02 0.127E+02 -.897E-01   -.858E-04 -.144E-04 0.240E-03
   0.112E+02 0.662E+02 -.121E+01   -.745E+01 -.981E+02 0.101E+01   -.370E+01 0.319E+02 0.191E+00   -.413E-04 0.492E-04 -.915E-03
   -.809E+01 0.612E+02 0.152E+02   0.141E+02 -.926E+02 -.154E+02   -.602E+01 0.314E+02 0.252E+00   0.202E-03 -.612E-03 0.904E-03
   0.115E+02 0.682E+02 -.381E+01   -.781E+01 -.100E+03 0.398E+01   -.362E+01 0.319E+02 -.171E+00   -.222E-03 0.598E-04 -.823E-04
   -.910E+01 -.691E+02 -.108E+02   0.560E+01 0.101E+03 0.113E+02   0.350E+01 -.319E+02 -.578E+00   -.518E-04 0.294E-03 0.423E-04
   -.822E+01 -.699E+02 0.118E+01   0.374E+01 0.103E+03 -.105E+01   0.441E+01 -.324E+02 -.130E+00   0.470E-04 -.307E-03 -.113E-03
   -.105E+02 -.670E+02 -.464E+01   0.670E+01 0.989E+02 0.506E+01   0.377E+01 -.319E+02 -.431E+00   0.891E-04 -.658E-04 0.240E-03
   -.859E+02 0.127E+02 -.455E+00   0.114E+03 0.206E+01 -.480E+00   -.285E+02 -.148E+02 0.923E+00   0.627E-04 0.441E-04 -.688E-03
   -.835E+02 0.485E+01 0.326E+02   0.111E+03 0.106E+02 -.363E+02   -.277E+02 -.155E+02 0.376E+01   0.158E-03 0.271E-03 0.546E-03
   -.859E+02 0.103E+02 0.440E-01   0.114E+03 0.473E+01 -.763E+00   -.285E+02 -.150E+02 0.693E+00   0.160E-03 -.770E-04 0.871E-04
   0.854E+02 -.178E+02 -.155E+01   -.114E+03 0.314E+01 0.643E+00   0.285E+02 0.146E+02 0.902E+00   -.264E-04 -.158E-05 0.683E-04
   0.670E+02 0.239E+01 -.966E+01   -.936E+02 -.188E+02 0.112E+02   0.267E+02 0.162E+02 -.148E+01   -.735E-03 -.470E-04 -.285E-03
   0.858E+02 -.134E+02 -.528E-01   -.114E+03 -.141E+01 -.418E+00   0.284E+02 0.149E+02 0.461E+00   -.793E-04 0.200E-05 0.356E-03
   0.324E+02 -.802E+02 0.127E+01   -.595E+02 0.975E+02 -.235E+01   0.270E+02 -.172E+02 0.107E+01   -.411E-04 0.360E-04 -.682E-03
   0.410E+02 -.704E+02 0.171E+02   -.686E+02 0.865E+02 -.195E+02   0.275E+02 -.160E+02 0.250E+01   -.486E-03 0.208E-03 0.367E-03
   0.336E+02 -.806E+02 0.260E+01   -.609E+02 0.979E+02 -.359E+01   0.273E+02 -.173E+02 0.977E+00   -.931E-04 0.299E-03 0.951E-04
   -.326E+02 0.861E+02 -.100E+01   0.598E+02 -.104E+03 0.127E+00   -.272E+02 0.176E+02 0.870E+00   -.549E-04 -.551E-04 0.252E-04
   -.429E+02 0.618E+02 -.454E+01   0.706E+02 -.767E+02 0.597E+01   -.276E+02 0.150E+02 -.135E+01   0.456E-03 -.215E-03 -.187E-03
   -.314E+02 0.812E+02 -.288E+01   0.585E+02 -.984E+02 0.275E+01   -.271E+02 0.172E+02 0.124E+00   -.141E-04 -.814E-04 0.352E-03
   0.553E+02 0.680E+02 -.508E+01   -.567E+02 -.100E+03 0.475E+01   0.147E+01 0.321E+02 0.315E+00   0.741E-05 -.347E-04 -.680E-03
   0.508E+02 0.721E+02 0.324E+01   -.513E+02 -.104E+03 -.240E+01   0.410E+00 0.314E+02 -.913E+00   0.591E-05 -.878E-03 0.625E-03
   0.530E+02 0.686E+02 0.388E+00   -.543E+02 -.101E+03 -.702E+00   0.135E+01 0.322E+02 0.295E+00   -.113E-03 0.981E-04 -.268E-04
   -.550E+02 -.666E+02 0.956E+01   0.564E+02 0.986E+02 -.119E+02   -.145E+01 -.320E+02 0.238E+01   0.246E-04 -.312E-04 0.687E-04
   -.412E+02 -.582E+02 0.514E+01   0.412E+02 0.901E+02 -.538E+01   -.132E+00 -.320E+02 0.229E+00   0.558E-04 -.708E-03 -.256E-03
   -.543E+02 -.680E+02 0.983E+00   0.556E+02 0.100E+03 -.172E+01   -.137E+01 -.321E+02 0.721E+00   0.297E-04 0.610E-04 0.354E-03
   -.238E+00 0.139E+00 0.262E+02   0.244E+00 0.631E-01 -.591E+02   -.559E-02 -.202E+00 0.329E+02   -.103E-04 0.145E-04 -.760E-03
   -.446E+02 -.879E+02 0.252E+02   0.553E+02 0.116E+03 -.330E+02   -.105E+02 -.284E+02 0.724E+01   0.712E-04 0.231E-03 0.436E-03
   0.212E+00 0.315E+00 0.392E+02   -.325E+00 -.298E+00 -.717E+02   0.113E+00 -.132E-01 0.324E+02   -.185E-05 -.548E-04 -.244E-03
   0.258E+00 -.128E+01 0.124E+02   -.268E+00 0.206E+01 -.451E+02   0.131E-01 -.783E+00 0.327E+02   -.177E-04 0.294E-04 0.136E-03
   0.973E+01 0.177E+02 -.502E+01   -.282E+02 -.494E+02 -.965E+01   0.185E+02 0.317E+02 0.149E+02   0.133E-03 0.722E-04 0.161E-03
   -.526E-01 0.298E+00 0.303E+02   0.275E-02 -.284E+00 -.632E+02   0.496E-01 -.150E-01 0.328E+02   -.716E-05 0.924E-05 0.383E-03
   0.105E+03 0.449E+02 -.538E+01   -.104E+03 -.457E+02 0.543E+01   -.194E+01 0.827E+00 -.112E-01   -.825E-05 0.339E-04 -.127E-02
   0.119E+03 0.881E+02 0.109E+02   -.117E+03 -.877E+02 -.114E+02   -.278E+01 -.750E+00 0.562E+00   0.433E-03 0.224E-03 0.110E-02
   0.110E+03 0.510E+02 0.153E+02   -.108E+03 -.518E+02 -.144E+02   -.202E+01 0.726E+00 -.847E+00   -.145E-03 -.312E-03 -.359E-03
   -.110E+03 -.489E+02 -.113E+02   0.108E+03 0.497E+02 0.110E+02   0.192E+01 -.837E+00 0.342E+00   0.743E-05 -.317E-03 -.889E-05
   -.111E+03 -.498E+02 -.317E+01   0.108E+03 0.486E+02 0.324E+01   0.298E+01 0.101E+01 -.167E+00   0.882E-04 0.622E-03 0.443E-03
   -.108E+03 -.494E+02 0.618E+01   0.106E+03 0.502E+02 -.569E+01   0.197E+01 -.735E+00 -.474E+00   0.433E-04 0.153E-03 0.437E-03
   -.953E+02 0.699E+02 -.325E+01   0.949E+02 -.678E+02 0.331E+01   0.323E+00 -.214E+01 -.341E-01   -.495E-05 0.514E-04 -.131E-02
   -.980E+02 0.398E+02 0.291E+02   0.987E+02 -.382E+02 -.293E+02   -.341E+00 -.154E+01 0.135E+00   -.314E-03 -.308E-03 0.974E-03
   -.985E+02 0.713E+02 0.137E+02   0.983E+02 -.692E+02 -.129E+02   0.271E+00 -.205E+01 -.797E+00   0.396E-03 -.181E-03 -.330E-03
   0.915E+02 -.759E+02 -.139E+02   -.913E+02 0.738E+02 0.135E+02   -.135E+00 0.210E+01 0.402E+00   0.246E-03 0.177E-03 -.161E-04
   0.129E+03 -.821E+02 0.654E+01   -.125E+03 0.793E+02 -.633E+01   -.396E+01 0.274E+01 -.245E+00   -.502E-03 0.687E-04 0.346E-04
   0.957E+02 -.691E+02 0.490E+01   -.954E+02 0.670E+02 -.440E+01   -.307E+00 0.207E+01 -.476E+00   -.150E-03 -.559E-04 0.428E-03
   -.111E+02 -.118E+03 -.204E+01   0.950E+01 0.117E+03 0.216E+01   0.162E+01 0.135E+01 -.905E-01   -.297E-05 -.656E-04 -.130E-02
   0.315E+02 -.113E+03 0.246E+02   -.322E+02 0.112E+03 -.250E+02   0.364E+00 0.120E+01 0.325E+00   0.305E-03 0.218E-04 0.891E-03
   -.904E+01 -.120E+03 0.131E+02   0.737E+01 0.118E+03 -.124E+02   0.164E+01 0.130E+01 -.730E+00   -.181E-03 0.343E-03 -.425E-03
   0.116E+02 0.115E+03 -.205E+02   -.992E+01 -.114E+03 0.199E+02   -.170E+01 -.119E+01 0.601E+00   -.260E-03 0.163E-03 -.923E-06
   -.123E+02 0.135E+03 0.601E+01   0.114E+02 -.131E+03 -.595E+01   0.487E+00 -.411E+01 -.653E-01   0.763E-03 -.337E-03 0.171E-03
   0.121E+02 0.118E+03 0.580E+01   -.105E+02 -.116E+03 -.525E+01   -.166E+01 -.131E+01 -.520E+00   0.625E-04 -.812E-04 0.420E-03
   0.144E+01 0.906E+00 -.602E+02   -.109E+01 -.947E+00 0.596E+02   -.340E+00 0.499E-01 0.576E+00   0.636E-04 0.242E-04 0.141E-02
   -.527E+01 0.501E+01 -.460E+02   0.516E+01 -.500E+01 0.468E+02   0.149E+00 -.275E-01 -.760E+00   0.492E-04 -.291E-04 -.315E-03
   0.126E+01 0.148E+01 -.571E+02   -.121E+01 -.146E+01 0.575E+02   -.504E-01 -.228E-01 -.301E+00   -.244E-04 -.313E-04 -.474E-03
   0.316E+01 0.130E+02 0.424E+02   -.303E+01 -.128E+02 -.430E+02   -.152E+00 -.205E+00 0.606E+00   -.221E-03 -.404E-04 0.102E-02
   0.193E+01 -.455E+01 0.571E+02   -.215E+01 0.456E+01 -.564E+02   0.165E+00 0.249E-01 -.582E+00   -.381E-03 0.121E-03 0.166E-03
   -.314E+00 -.135E+00 0.475E+02   0.339E+00 0.132E+00 -.474E+02   -.257E-01 0.549E-02 -.389E-01   0.384E-04 0.228E-04 -.307E-03
   0.536E+01 0.171E+01 -.690E+02   -.522E+01 -.170E+01 0.689E+02   -.141E+00 -.103E-01 0.191E+00   -.483E-06 0.291E-04 -.821E-03
   0.483E+01 -.122E+02 -.346E+02   -.512E+01 0.121E+02 0.342E+02   0.221E+00 0.189E+00 0.291E+00   -.671E-03 -.148E-03 -.818E-03
   0.391E+00 0.172E+01 -.427E+02   -.415E+00 -.168E+01 0.436E+02   0.181E-01 -.272E-01 -.898E+00   0.152E-04 0.461E-04 0.626E-03
   -.564E+01 0.186E+01 0.393E+02   0.562E+01 -.187E+01 -.397E+02   0.217E-01 0.156E-01 0.450E+00   -.247E-04 -.551E-04 -.100E-02
   -.117E+02 0.179E+02 0.584E+02   0.117E+02 -.175E+02 -.593E+02   0.760E-01 -.309E+00 0.824E+00   0.158E-03 0.155E-03 -.549E-03
   -.121E+01 -.179E+01 0.604E+02   0.121E+01 0.176E+01 -.597E+02   0.914E-02 0.325E-01 -.623E+00   -.949E-05 -.234E-05 0.780E-03
   0.103E+02 0.406E+02 -.258E+01   -.113E+02 -.399E+02 0.271E+01   0.957E+00 -.711E+00 -.627E-01   -.737E-05 0.244E-04 -.573E-03
   0.130E+02 0.296E+02 0.157E+02   -.141E+02 -.289E+02 -.157E+02   0.111E+01 -.794E+00 -.298E-01   0.114E-03 0.417E-04 0.530E-03
   0.109E+02 0.397E+02 -.117E+01   -.118E+02 -.390E+02 0.197E+01   0.753E+00 -.628E+00 -.893E+00   -.139E-03 -.109E-03 -.341E-04
   -.792E+01 -.445E+02 -.282E+01   0.902E+01 0.436E+02 0.294E+01   -.112E+01 0.891E+00 -.112E+00   -.258E-04 0.965E-04 0.729E-04
   -.185E+02 -.417E+02 -.229E+01   0.203E+02 0.408E+02 0.177E+01   -.120E+01 0.392E+00 0.457E+00   -.664E-04 0.828E-04 -.729E-04
   -.968E+01 -.415E+02 -.107E+01   0.107E+02 0.408E+02 0.146E+01   -.956E+00 0.699E+00 -.316E+00   0.549E-04 -.332E-05 0.240E-03
   -.408E+02 -.128E+02 -.196E+01   0.406E+02 0.115E+02 0.210E+01   0.166E+00 0.125E+01 -.705E-01   -.862E-05 -.115E-04 -.571E-03
   -.417E+02 -.207E+01 0.134E+02   0.415E+02 0.859E+00 -.137E+02   0.198E+00 0.129E+01 0.863E-01   -.794E-05 0.153E-03 0.381E-03
   -.406E+02 -.107E+02 -.107E+01   0.403E+02 0.960E+01 0.188E+01   0.192E+00 0.960E+00 -.834E+00   0.112E-03 -.539E-06 0.853E-04
   0.438E+02 0.138E+02 -.149E+00   -.436E+02 -.126E+02 0.189E+00   -.289E+00 -.122E+01 -.108E-01   -.552E-04 -.109E-03 0.223E-04
   0.457E+02 0.953E+01 -.773E+00   -.459E+02 -.774E+01 0.504E+00   0.201E+00 -.123E+01 0.335E+00   0.412E-04 0.159E-03 -.253E-04
   0.412E+02 0.120E+02 -.170E+01   -.410E+02 -.108E+02 0.204E+01   -.123E+00 -.116E+01 -.279E+00   -.212E-05 0.325E-04 0.242E-03
   0.316E+02 -.279E+02 -.379E+01   -.304E+02 0.284E+02 0.394E+01   -.111E+01 -.483E+00 -.737E-01   0.244E-04 -.160E-04 -.569E-03
   0.249E+02 -.232E+02 0.117E+02   -.240E+02 0.236E+02 -.122E+02   -.114E+01 -.729E+00 0.291E+00   -.715E-04 -.117E-03 0.656E-03
   0.302E+02 -.309E+02 -.128E+00   -.290E+02 0.313E+02 0.748E+00   -.102E+01 -.355E+00 -.748E+00   -.110E-04 0.135E-03 -.531E-04
   -.313E+02 0.312E+02 -.317E+00   0.301E+02 -.317E+02 0.194E+00   0.126E+01 0.486E+00 0.129E+00   0.842E-04 -.215E-04 0.811E-04
   -.271E+02 0.278E+02 0.511E+01   0.263E+02 -.289E+02 -.468E+01   0.576E+00 0.868E+00 -.333E+00   -.127E-03 -.222E-03 -.149E-03
   -.311E+02 0.296E+02 -.136E+01   0.300E+02 -.301E+02 0.181E+01   0.110E+01 0.475E+00 -.385E+00   -.522E-04 -.383E-04 0.242E-03
   0.228E+00 0.762E+00 -.804E+02   -.249E+00 -.955E+00 0.883E+02   0.532E-02 0.170E+00 -.786E+01   -.392E-05 0.331E-05 0.112E-03
   -.590E+01 -.915E+01 -.762E+02   0.689E+01 0.108E+02 0.839E+02   -.698E+00 -.112E+01 -.791E+01   0.211E-04 -.162E-05 -.522E-04
   -.139E+00 -.155E-01 -.758E+02   0.151E+00 0.166E-01 0.837E+02   -.122E-01 -.263E-02 -.788E+01   -.116E-05 0.110E-05 -.353E-04
   -.171E-01 0.409E+00 -.756E+02   0.979E-02 -.453E+00 0.836E+02   0.562E-02 0.419E-01 -.789E+01   -.853E-06 0.337E-05 -.146E-03
   -.224E+02 -.355E+02 0.487E+02   0.249E+02 0.402E+02 -.541E+02   -.272E+01 -.482E+01 0.537E+01   0.290E-04 0.523E-05 0.661E-04
   -.166E+00 0.228E+00 -.746E+02   0.185E+00 -.255E+00 0.823E+02   -.155E-01 0.319E-01 -.783E+01   -.149E-05 -.218E-05 -.748E-06
   0.137E+02 0.316E+02 -.214E+02   -.159E+02 -.375E+02 0.239E+02   0.234E+01 0.646E+01 -.238E+01   -.719E-05 0.395E-04 0.620E-04
 -----------------------------------------------------------------------------------------------
   -.689E+00 -.284E+01 -.112E+03   -.114E-11 0.874E-12 -.121E-12   0.690E+00 0.285E+01 0.112E+03   -.436E-03 0.360E-03 0.583E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84400      0.70337      0.42502        -0.006884      0.010680     -0.030705
      2.63375      0.62775      7.40722         0.075990     -0.015822      0.066395
      2.82312      0.68831     14.24196         0.064866     -0.046558      0.051887
      1.87516      7.54860      6.39623         0.015977      0.001478     -0.001057
      1.95750      7.57118     13.27307         0.008755      0.080126     -0.100890
      1.88572      7.55587     20.20690        -0.024789      0.022381     -0.050719
      7.57665      2.12580      0.43636        -0.006224     -0.010914     -0.027151
      7.71098      2.04196      7.41709        -0.021211      0.113179      0.128690
      7.54344      2.10699     14.25781        -0.020400      0.046322      0.039254
     -2.62588      6.11865      6.35547        -0.024928      0.002036      0.018365
     -2.82774      6.18189     13.24835        -0.025020     -0.051498     -0.112608
     -2.69969      6.14117     20.19610        -0.011379     -0.034465     -0.050942
      3.95404      5.47695      0.41970         0.013252     -0.004089     -0.028418
      3.99000      5.50569      7.32510        -0.036026     -0.110260      0.129687
      3.94640      5.44682     14.25134        -0.070234     -0.034818      0.015478
      0.85021      2.97863      6.42292        -0.018159     -0.027181      0.016326
      0.81271      2.79023     13.28123         0.001518     -0.090117     -0.000199
      0.83425      2.88891     20.20911         0.033611      0.010805     -0.048616
      1.95233      7.63899      3.89533        -0.001569     -0.010820     -0.016062
      1.81375      7.53479     10.77371        -0.086009      0.074198      0.191237
      1.93624      7.60072     17.70586        -0.007542     -0.015868     -0.013029
      2.93455      0.75034      2.92712         0.017742     -0.027599     -0.052355
      2.91328      0.75434      9.88804         0.114201      0.021153      0.048351
      2.89479      0.71534     16.74533         0.007477     -0.014672     -0.026883
     -2.72487      6.16704      3.85759         0.013425      0.008305     -0.011776
     -2.66242      6.11735     10.76240        -0.008387     -0.076779      0.110503
     -2.74437      6.15107     17.69433         0.017000      0.001130     -0.015445
      7.46747      2.17089      2.93589         0.012547      0.025314     -0.046047
      7.42798      2.17289      9.89742        -0.122642      0.038768      0.083499
      7.45908      2.15793     16.75848         0.013861      0.017557     -0.032971
      0.85013      2.74747      3.92281        -0.015002     -0.001439     -0.017577
      0.80019      2.77528     10.81063        -0.030379     -0.255026      0.135301
      0.82826      2.80962     17.70777        -0.013076      0.008918     -0.008515
      3.97747      5.42069      2.92063        -0.036471      0.000686     -0.044648
      3.94850      5.51941      9.83585         0.110750     -0.209813      0.234340
      3.95674      5.40165     16.75605        -0.013328      0.008741     -0.038278
     -0.82631      4.03905      1.68863         0.016123      0.015947     -0.010369
     -0.84252      4.04560      8.64902         0.031190     -0.025059      0.056552
     -0.84493      4.02041     15.49726         0.056779      0.053021      0.002564
      5.65034      4.26752      5.10924         0.009645      0.010508     -0.003203
      5.61652      4.24027     11.99457        -0.088216     -0.189107      0.007656
      5.63188      4.25159     18.94683        -0.018248     -0.019027     -0.014294
      1.72660      5.54937      1.68092        -0.025922      0.007494     -0.013028
      1.72475      5.56800      8.56365         0.086656     -0.021551      0.062907
      1.71285      5.52737     15.50160        -0.074822      0.023055      0.000053
      3.08096      2.76445      5.15990        -0.023420      0.005103     -0.012969
      3.06493      2.75131     12.03086         0.058846      0.008366      0.029182
      3.07041      2.75757     18.94291         0.026018     -0.006352     -0.011553
     -0.84778      7.01488      1.65951         0.006048     -0.026522     -0.012098
     -0.89367      7.01305      8.59748        -0.013969     -0.004105      0.026744
     -0.87901      6.98841     15.47528         0.023745     -0.088123      0.000311
      5.67206      1.31795      5.17334         0.000700     -0.012415     -0.004932
      5.62329      1.26833     12.05974        -0.068048      0.264954     -0.003783
      5.64497      1.29030     18.95857        -0.008333      0.025109     -0.010899
      5.04219      1.05187      1.61429         0.002278     -0.001291     -0.012693
      4.92161      1.07086      8.44301         0.181123     -0.019484      0.016719
      5.01629      1.02383     15.44053         0.025383      0.022191     -0.025525
     -0.24176      7.28557      5.09573         0.003159      0.002724     -0.008688
     -0.25481      7.22947     12.12314         0.129424     -0.130657      0.089056
     -0.24339      7.25158     18.91617        -0.014367     -0.004362     -0.009716
      6.16536      3.85331      1.61731        -0.000492      0.002651     -0.013407
      6.17756      3.78186      8.47896        -0.051221      0.164873      0.010587
      6.14979      3.84125     15.43789        -0.014481      0.007170     -0.020275
     -1.34017      4.42655      5.05706        -0.001985      0.008594     -0.004072
     -1.38425      4.45101     12.10508         0.066037      0.101668      0.077714
     -1.36292      4.44363     18.92312         0.009971     -0.009791     -0.009710
      3.16262      3.42258      1.64657        -0.001287      0.000014     -0.009797
      3.19898      3.47684      8.60859        -0.153316     -0.086082     -0.076173
      3.14682      3.40017     15.47423         0.011656     -0.003550     -0.019828
      1.63926      4.88731      5.02958        -0.000894     -0.001325     -0.011052
      1.59953      4.84390     12.03290        -0.137220     -0.136764     -0.010730
      1.62518      4.87752     18.90505         0.003248      0.012736     -0.012987
      0.01459      0.01527      1.90872         0.000381      0.000280     -0.067904
      4.64114      8.04648      9.25409         0.141519      0.209079     -0.556467
      4.76792      8.27136     15.72549        -0.000180      0.003931     -0.061479
      0.01900      0.00913      5.34724         0.002445      0.002233     -0.000484
      9.50598     -0.03274     12.12371        -0.055482     -0.062390      0.259837
      0.00669      0.01003     19.17134        -0.000273     -0.000964     -0.064949
      1.20389      2.08689      1.65982         0.004154      0.000615      0.032629
      1.20421      2.16922      8.57382        -0.219956     -0.387616      0.048871
      1.19490      2.07379     15.53157         0.011382      0.001404      0.036505
      3.59055      6.23130      5.07717        -0.013915     -0.013533      0.036285
      3.52365      6.10925     12.05548        -0.135617     -0.216877     -0.096770
      3.58281      6.21002     18.95258         0.000270      0.003378      0.022285
      7.17401      0.01722      1.65368        -0.002162      0.003261      0.028955
      7.06791      0.00856      8.58202         0.373997     -0.002911     -0.013999
      7.14858      0.00293     15.52423         0.019793     -0.012476      0.009424
      2.39147      0.01926      5.07809         0.013215     -0.001431      0.020486
      2.55024     -0.03464     12.04170         0.351979     -0.056430     -0.036481
      2.39971      0.00866     18.95207        -0.005130     -0.002504      0.027356
     -3.56966      6.21637      1.64095        -0.003360     -0.004722      0.027638
     -3.37948      6.15063      8.52363        -0.308507      0.319846     -0.030738
      5.97239      6.19876     15.51555        -0.030896      0.007533      0.005420
     -1.18134      2.06553      5.09611        -0.005010      0.013617      0.021099
      8.20916      2.20897     12.05587        -0.383873      0.280633     -0.008440
     -1.19058      2.08223     18.95776         0.004064     -0.003965      0.028602
      0.03182      5.52056      6.80523         0.003496      0.008667      0.018541
      0.00618      5.49518     13.82302         0.035026     -0.013790      0.045523
      0.01838      5.52262     20.67975         0.000419     -0.002356      0.028477
      4.76951      2.84727      6.79167        -0.025690      0.008989      0.004799
      4.75788      2.77016     13.76661        -0.051114      0.033048      0.059820
      4.77473      2.78085     20.65567        -0.000769      0.002933      0.028990
      4.80204      2.76314      3.37574        -0.002734     -0.002454      0.032498
      4.79404      2.70611     10.28327        -0.066269      0.061993     -0.170051
      4.78764      2.75611     17.24422        -0.006004      0.006202      0.013674
      0.00234      5.56257      3.35112         0.001330      0.003083      0.020023
     -0.00332      5.56393     10.30279         0.022492      0.046157     -0.131903
     -0.00868      5.52428     17.22804         0.004178      0.002158      0.028584
      3.68880      0.27256      1.65490        -0.025467      0.038040      0.074468
      3.59080      0.26640      8.57416         0.086476     -0.039122     -0.043693
      3.66370      0.24683     15.48566        -0.168868      0.108449     -0.096665
      1.11813      8.05480      5.13743        -0.014104      0.017841      0.015947
      1.09187      8.01901     12.06095         0.528461     -0.466789     -0.059094
      1.10887      8.03254     18.95090         0.044776     -0.035323      0.068390
      7.51609      3.06980      1.66839        -0.016198     -0.034346      0.065368
      7.53932      3.02692      8.60352         0.008643      0.080753     -0.190523
      7.49687      3.05628     15.49760        -0.030499     -0.154203     -0.026271
     -2.68286      5.22287      5.08738        -0.004428     -0.018931      0.029197
     -2.74287      5.21975     12.02761         0.087703      0.560569      0.065668
     -2.71558      5.22456     18.94424         0.008518      0.055994      0.066083
      3.16908      4.98460      1.66727         0.044029      0.001388      0.075225
      3.18705      5.04348      8.56800        -0.256329     -0.349700     -0.204674
      3.15395      4.96105     15.50809         0.157182      0.059472     -0.127780
      1.63501      3.32811      5.12566         0.037704     -0.006550      0.005644
      1.61449      3.28182     12.04177        -0.242937     -0.260001      0.098095
      1.62553      3.31591     18.94450        -0.055066     -0.019440      0.072456
     -4.75748      8.26031      6.32508        -0.015385     -0.022594      0.051425
      0.06434      0.14705     13.08688         0.292547      0.509910     -0.231123
      0.00823      0.01011     20.14918        -0.000422     -0.001602      0.048404
      0.01393      0.00973      2.88581        -0.001676     -0.002727      0.055431
      0.33051      0.62766     11.48374        -0.230750     -0.164944     -0.097843
      4.77006      8.26764     16.70582         0.003348      0.004599     -0.045745
      4.32430      7.15951      9.56982         0.116438      0.499986      0.152265
 -----------------------------------------------------------------------------------
    total drift:                                0.000560      0.009189      0.001597


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.67903007 eV

  energy  without entropy=     -940.67903007  energy(sigma->0) =     -940.67903007
 
 d Force = 0.9416721E-01[-0.164E-02, 0.190E+00]  d Energy = 0.9438527E-01-0.218E-03
 d Force = 0.7498810E+01[ 0.696E+01, 0.804E+01]  d Ewald  = 0.7499676E+01-0.866E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.53549     -2.96950     -0.23605
     -2.96950    -49.16396     -0.79646
     -0.23605     -0.79646    -52.45986
  FORCES: max atom, RMS     0.707570    0.185055
  FORCE total and by dimension    2.134163    0.560569
  Stress total and by dimension   86.300466   52.459856
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.220E+00   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6637
 eigenvalue spectrum of G is  0.1834  3.1440


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.37 KBytes
  max/ min on nodes  :       5757.15       4785.95

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   16.60: real time   16.68


----------------------------------------- Iteration    6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7644132E-01  (-0.2428333E+01)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8912387 magnetization 

 Broyden mixing:
  rms(total) = 0.16346E+00    rms(broyden)= 0.16311E+00
  rms(prec ) = 0.16660E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.89642056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75948188
  PAW double counting   =    101784.78769337  -101781.18761581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70817411
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.75547126 eV

  energy without entropy =     -940.75547126  energy(sigma->0) =     -940.75547126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7439228E-01  (-0.9407478E-01)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8884608 magnetization 

 Broyden mixing:
  rms(total) = 0.67286E-01    rms(broyden)= 0.67174E-01
  rms(prec ) = 0.69764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1013
  1.1013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17321.83084990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.68453316
  PAW double counting   =    101775.54747095  -101772.00957607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.71100565
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82986354 eV

  energy without entropy =     -940.82986354  energy(sigma->0) =     -940.82986354


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5018
 total energy-change (2. order) : 0.7219315E-02  (-0.2911504E-02)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8826731 magnetization 

 Broyden mixing:
  rms(total) = 0.37168E-01    rms(broyden)= 0.37146E-01
  rms(prec ) = 0.38564E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  1.0061  2.1754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.33843511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.71769621
  PAW double counting   =    101764.06016468  -101760.52416547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.22746850
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82264423 eV

  energy without entropy =     -940.82264423  energy(sigma->0) =     -940.82264423


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  4564
 total energy-change (2. order) : 0.1140192E-02  (-0.1300873E-02)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8749619 magnetization 

 Broyden mixing:
  rms(total) = 0.10868E-01    rms(broyden)= 0.10853E-01
  rms(prec ) = 0.11505E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4286
  2.2253  1.0302  1.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.68667387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73772475
  PAW double counting   =    101745.94152392  -101742.37933991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92430289
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82150404 eV

  energy without entropy =     -940.82150404  energy(sigma->0) =     -940.82150404


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  6636
 total energy-change (2. order) : 0.2746023E-03  (-0.1542056E-03)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8739795 magnetization 

 Broyden mixing:
  rms(total) = 0.43100E-02    rms(broyden)= 0.43065E-02
  rms(prec ) = 0.44956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4059
  2.4600  0.9763  1.0937  1.0937

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.55763723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72639118
  PAW double counting   =    101742.23342630  -101738.64419489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06877876
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82122943 eV

  energy without entropy =     -940.82122943  energy(sigma->0) =     -940.82122943


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.25: real time    1.25
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  7232
 total energy-change (2. order) :-0.2484210E-04  (-0.3496894E-04)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8737366 magnetization 

 Broyden mixing:
  rms(total) = 0.20762E-02    rms(broyden)= 0.20750E-02
  rms(prec ) = 0.21951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5075
  2.6403  1.0535  1.1450  1.1450  1.5538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.59783051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.72722565
  PAW double counting   =    101739.14095094  -101735.52501577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.05614854
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82125428 eV

  energy without entropy =     -940.82125428  energy(sigma->0) =     -940.82125428


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.61

 eigenvalue-minimisations  :  6836
 total energy-change (2. order) :-0.1159664E-04  (-0.1448887E-04)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8731464 magnetization 

 Broyden mixing:
  rms(total) = 0.10556E-02    rms(broyden)= 0.10549E-02
  rms(prec ) = 0.11251E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4685
  2.7074  2.0716  0.9992  0.9992  1.0167  1.0167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.68023695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73161686
  PAW double counting   =    101738.13212958  -101734.49431472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.00002461
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82126587 eV

  energy without entropy =     -940.82126587  energy(sigma->0) =     -940.82126587


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6325
 total energy-change (2. order) :-0.3481502E-05  (-0.5749434E-05)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8731554 magnetization 

 Broyden mixing:
  rms(total) = 0.29261E-03    rms(broyden)= 0.29198E-03
  rms(prec ) = 0.31556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5302
  2.7852  1.9551  1.9551  1.0323  0.9544  1.0147  1.0147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.67658561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73085352
  PAW double counting   =    101737.86832549  -101734.22313138
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.01029534
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82126935 eV

  energy without entropy =     -940.82126935  energy(sigma->0) =     -940.82126935


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4218
 total energy-change (2. order) :-0.1830296E-05  (-0.1883952E-05)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8731494 magnetization 

 Broyden mixing:
  rms(total) = 0.18992E-03    rms(broyden)= 0.18973E-03
  rms(prec ) = 0.20577E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5299
  3.0072  2.1011  2.1011  1.0501  1.0501  1.0410  0.9441  0.9441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.68081337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73088193
  PAW double counting   =    101737.87919496  -101734.23084201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.00925667
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82127118 eV

  energy without entropy =     -940.82127118  energy(sigma->0) =     -940.82127118


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    6(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4098
 total energy-change (2. order) :-0.7883355E-06  (-0.9343214E-06)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8731494 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.57883651
  -Hartree energ DENC   =    -17322.68832044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73128521
  PAW double counting   =    101737.87600095  -101734.22650905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.00329261
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.82127197 eV

  energy without entropy =     -940.82127197  energy(sigma->0) =     -940.82127197


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2543       2 -71.5739       3 -71.6480       4 -71.2686       5 -71.8451
       6 -71.2628       7 -71.2367       8 -71.5454       9 -71.6720      10 -71.3287
      11 -71.8099      12 -71.2664      13 -71.2557      14 -71.4823      15 -71.6200
      16 -71.3338      17 -71.8454      18 -71.2535      19 -71.2920      20 -71.7228
      21 -71.3635      22 -71.2175      23 -71.6327      24 -71.4763      25 -71.3317
      26 -71.7167      27 -71.3629      28 -71.2045      29 -71.6480      30 -71.4973
      31 -71.2892      32 -71.9498      33 -71.3679      34 -71.2122      35 -71.7343
      36 -71.4743      37 -71.4538      38 -71.8382      39 -71.7991      40 -71.5647
      41 -71.9777      42 -71.5310      43 -71.4593      44 -71.7772      45 -71.7849
      46 -71.5687      47 -71.9480      48 -71.5321      49 -71.4645      50 -71.8279
      51 -71.7811      52 -71.5347      53 -72.0455      54 -71.5316      55 -71.4428
      56 -71.7825      57 -71.7516      58 -71.5108      59 -72.1857      60 -71.5135
      61 -71.4295      62 -71.7796      63 -71.7712      64 -71.5263      65 -72.1047
      66 -71.5160      67 -71.4421      68 -71.7656      69 -71.7513      70 -71.5193
      71 -72.1155      72 -71.5106      73 -70.9109      74 -70.4238      75 -71.2249
      76 -71.0277      77 -74.9377      78 -70.9803      79 -44.3312      80 -44.9716
      81 -44.6082      82 -44.3896      83 -45.1176      84 -44.3886      85 -44.3225
      86 -44.5095      87 -44.6175      88 -44.4245      89 -45.1191      90 -44.3950
      91 -44.3117      92 -44.6889      93 -44.6252      94 -44.4343      95 -45.1428
      96 -44.3922      97 -44.8727      98 -45.0351      99 -44.6666     100 -44.6685
     101 -44.9617     102 -44.5643     103 -44.6981     104 -45.0243     105 -44.8314
     106 -44.5575     107 -45.1048     108 -44.7323     109 -86.2796     110 -86.6494
     111 -86.6056     112 -86.3365     113 -86.8667     114 -86.3531     115 -86.2702
     116 -86.6411     117 -86.6202     118 -86.3665     119 -86.8271     120 -86.3536
     121 -86.2782     122 -86.6331     123 -86.5925     124 -86.3661     125 -86.8769
     126 -86.3520     127 -35.7514     128 -38.5857     129 -35.6844     130 -35.6273
     131 -38.3358     132 -35.9203     133 -35.0161
 
 
 
 E-fermi :   2.3531     XC(G=0): -10.0056     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2690      2.00000
      3     -36.2465      2.00000
      4     -36.2185      2.00000
      5     -36.1574      2.00000
      6     -36.1370      2.00000
      7     -36.0817      2.00000
      8     -36.0783      2.00000
      9     -35.9780      2.00000
     10     -35.9415      2.00000
     11     -35.8525      2.00000
     12     -35.8116      2.00000
     13     -35.8100      2.00000
     14     -35.7936      2.00000
     15     -35.7772      2.00000
     16     -35.7507      2.00000
     17     -35.7442      2.00000
     18     -35.7362      2.00000
     19     -35.6841      2.00000
     20     -35.6794      2.00000
     21     -35.6363      2.00000
     22     -35.5563      2.00000
     23     -35.5476      2.00000
     24     -35.5200      2.00000
     25     -35.5167      2.00000
     26     -35.5147      2.00000
     27     -35.5135      2.00000
     28     -35.4541      2.00000
     29     -35.4463      2.00000
     30     -35.4367      2.00000
     31     -19.6076      2.00000
     32     -18.6519      2.00000
     33     -18.5803      2.00000
     34     -18.5566      2.00000
     35     -18.3424      2.00000
     36     -18.3233      2.00000
     37     -18.3008      2.00000
     38     -18.2826      2.00000
     39     -18.2476      2.00000
     40     -18.2303      2.00000
     41     -18.0993      2.00000
     42     -18.0842      2.00000
     43     -18.0457      2.00000
     44     -18.0352      2.00000
     45     -18.0244      2.00000
     46     -18.0103      2.00000
     47     -17.9713      2.00000
     48     -17.8916      2.00000
     49     -17.8862      2.00000
     50     -17.6695      2.00000
     51     -17.6360      2.00000
     52     -17.5676      2.00000
     53     -17.5074      2.00000
     54     -17.4823      2.00000
     55     -17.4449      2.00000
     56     -17.4127      2.00000
     57     -17.4035      2.00000
     58     -17.3706      2.00000
     59     -17.3574      2.00000
     60     -17.3374      2.00000
     61     -17.3153      2.00000
     62     -17.3087      2.00000
     63     -17.3033      2.00000
     64     -17.2948      2.00000
     65     -17.2768      2.00000
     66     -17.2382      2.00000
     67     -17.2014      2.00000
     68     -17.1912      2.00000
     69     -17.1783      2.00000
     70     -17.1576      2.00000
     71     -17.1538      2.00000
     72     -17.1338      2.00000
     73     -17.1326      2.00000
     74     -17.1217      2.00000
     75     -17.0958      2.00000
     76     -17.0812      2.00000
     77     -17.0690      2.00000
     78     -17.0604      2.00000
     79     -17.0588      2.00000
     80     -17.0545      2.00000
     81     -17.0455      2.00000
     82     -17.0249      2.00000
     83     -17.0125      2.00000
     84     -16.9966      2.00000
     85     -16.9866      2.00000
     86     -16.9799      2.00000
     87     -16.9679      2.00000
     88     -16.9656      2.00000
     89     -16.9593      2.00000
     90     -16.9476      2.00000
     91     -16.9287      2.00000
     92     -16.9178      2.00000
     93     -16.9090      2.00000
     94     -16.9022      2.00000
     95     -16.8933      2.00000
     96     -16.8921      2.00000
     97     -16.8852      2.00000
     98     -16.8787      2.00000
     99     -16.8559      2.00000
    100     -16.8427      2.00000
    101     -16.8374      2.00000
    102     -16.8321      2.00000
    103     -16.8120      2.00000
    104     -16.8018      2.00000
    105     -16.7878      2.00000
    106     -16.7787      2.00000
    107     -16.7771      2.00000
    108     -16.7699      2.00000
    109     -16.7561      2.00000
    110     -16.7529      2.00000
    111     -16.7350      2.00000
    112     -16.7136      2.00000
    113     -16.7064      2.00000
    114     -16.7008      2.00000
    115     -16.6985      2.00000
    116     -16.6856      2.00000
    117     -16.6796      2.00000
    118     -16.6696      2.00000
    119     -16.6679      2.00000
    120     -16.6582      2.00000
    121     -16.6473      2.00000
    122     -16.6366      2.00000
    123     -16.6079      2.00000
    124     -16.6059      2.00000
    125     -16.5843      2.00000
    126     -16.5745      2.00000
    127     -16.5689      2.00000
    128     -16.5649      2.00000
    129     -16.5540      2.00000
    130     -16.5520      2.00000
    131     -16.5499      2.00000
    132     -16.4782      2.00000
    133     -16.4689      2.00000
    134     -16.4523      2.00000
    135     -16.4395      2.00000
    136     -16.4358      2.00000
    137     -16.4077      2.00000
    138     -16.3557      2.00000
    139     -16.3506      2.00000
    140     -15.7023      2.00000
    141     -15.6525      2.00000
    142     -15.6312      2.00000
    143     -15.6186      2.00000
    144     -15.5724      2.00000
    145     -15.5308      2.00000
    146     -15.4951      2.00000
    147     -15.4448      2.00000
    148     -15.4306      2.00000
    149     -15.4244      2.00000
    150     -15.4055      2.00000
    151     -15.3943      2.00000
    152     -15.3673      2.00000
    153     -15.3627      2.00000
    154     -15.3511      2.00000
    155     -15.3287      2.00000
    156     -15.2981      2.00000
    157     -15.2885      2.00000
    158     -15.2474      2.00000
    159     -15.2261      2.00000
    160     -15.2207      2.00000
    161     -15.2002      2.00000
    162     -15.1902      2.00000
    163     -15.1872      2.00000
    164     -15.1773      2.00000
    165     -15.1654      2.00000
    166     -15.1590      2.00000
    167     -15.1499      2.00000
    168     -15.1439      2.00000
    169     -15.1347      2.00000
    170     -15.1028      2.00000
    171     -15.0972      2.00000
    172     -15.0682      2.00000
    173     -15.0656      2.00000
    174     -15.0587      2.00000
    175     -15.0154      2.00000
    176     -14.9922      2.00000
    177     -14.9728      2.00000
    178     -14.9683      2.00000
    179     -14.9632      2.00000
    180     -14.9598      2.00000
    181     -14.9461      2.00000
    182     -14.9380      2.00000
    183     -14.9315      2.00000
    184     -14.9171      2.00000
    185     -14.8929      2.00000
    186     -14.8582      2.00000
    187     -14.8565      2.00000
    188     -14.8476      2.00000
    189     -14.8409      2.00000
    190     -14.8288      2.00000
    191     -14.7865      2.00000
    192     -14.7675      2.00000
    193     -14.7626      2.00000
    194     -14.7502      2.00000
    195     -14.5834      2.00000
    196     -14.5463      2.00000
    197     -14.4578      2.00000
    198     -14.0319      2.00000
    199      -7.7021      2.00000
    200      -5.4906      2.00000
    201      -5.2354      2.00000
    202      -5.2020      2.00000
    203      -5.1792      2.00000
    204      -5.1201      2.00000
    205      -5.0000      2.00000
    206      -4.9838      2.00000
    207      -4.9519      2.00000
    208      -4.9445      2.00000
    209      -4.9373      2.00000
    210      -4.8198      2.00000
    211      -4.7390      2.00000
    212      -4.7300      2.00000
    213      -4.6841      2.00000
    214      -4.6719      2.00000
    215      -4.6499      2.00000
    216      -4.5982      2.00000
    217      -4.5922      2.00000
    218      -3.7002      2.00000
    219      -3.3536      2.00000
    220      -3.3156      2.00000
    221      -3.2810      2.00000
    222      -3.1545      2.00000
    223      -3.1141      2.00000
    224      -3.0826      2.00000
    225      -3.0787      2.00000
    226      -3.0625      2.00000
    227      -3.0334      2.00000
    228      -2.9926      2.00000
    229      -2.9678      2.00000
    230      -2.9351      2.00000
    231      -2.9216      2.00000
    232      -2.8724      2.00000
    233      -2.8568      2.00000
    234      -2.8479      2.00000
    235      -2.8314      2.00000
    236      -2.8218      2.00000
    237      -2.8119      2.00000
    238      -2.8069      2.00000
    239      -2.7917      2.00000
    240      -2.7862      2.00000
    241      -2.7599      2.00000
    242      -2.7543      2.00000
    243      -2.7449      2.00000
    244      -2.7265      2.00000
    245      -2.6895      2.00000
    246      -2.6715      2.00000
    247      -2.6630      2.00000
    248      -2.6446      2.00000
    249      -2.6321      2.00000
    250      -2.6163      2.00000
    251      -2.6033      2.00000
    252      -2.5872      2.00000
    253      -2.5697      2.00000
    254      -2.5461      2.00000
    255      -2.5385      2.00000
    256      -2.5321      2.00000
    257      -2.4711      2.00000
    258      -2.4656      2.00000
    259      -2.4589      2.00000
    260      -2.4397      2.00000
    261      -2.3672      2.00000
    262      -2.3582      2.00000
    263      -2.3518      2.00000
    264      -2.3494      2.00000
    265      -2.3396      2.00000
    266      -2.3072      2.00000
    267      -2.2987      2.00000
    268      -2.2867      2.00000
    269      -2.2328      2.00000
    270      -2.2029      2.00000
    271      -2.1980      2.00000
    272      -2.1781      2.00000
    273      -2.1728      2.00000
    274      -2.1418      2.00000
    275      -2.0924      2.00000
    276      -1.9975      2.00000
    277      -1.8133      2.00000
    278      -1.6659      2.00000
    279      -1.3768      2.00000
    280      -1.2815      2.00000
    281      -1.0699      2.00000
    282      -1.0432      2.00000
    283      -1.0365      2.00000
    284      -1.0022      2.00000
    285      -0.9163      2.00000
    286      -0.9038      2.00000
    287      -0.8947      2.00000
    288      -0.8663      2.00000
    289      -0.8395      2.00000
    290      -0.8225      2.00000
    291      -0.7673      2.00000
    292      -0.7385      2.00000
    293      -0.7373      2.00000
    294      -0.7095      2.00000
    295      -0.6936      2.00000
    296      -0.6776      2.00000
    297      -0.6693      2.00000
    298      -0.6415      2.00000
    299      -0.6008      2.00000
    300      -0.5934      2.00000
    301      -0.5930      2.00000
    302      -0.5768      2.00000
    303      -0.5271      2.00000
    304      -0.5260      2.00000
    305      -0.5213      2.00000
    306      -0.5002      2.00000
    307      -0.4649      2.00000
    308      -0.4417      2.00000
    309      -0.4388      2.00000
    310      -0.4161      2.00000
    311      -0.4042      2.00000
    312      -0.3948      2.00000
    313      -0.3899      2.00000
    314      -0.3810      2.00000
    315      -0.3607      2.00000
    316      -0.3125      2.00000
    317      -0.3100      2.00000
    318      -0.2988      2.00000
    319      -0.2785      2.00000
    320      -0.2712      2.00000
    321      -0.2473      2.00000
    322      -0.2417      2.00000
    323      -0.2400      2.00000
    324      -0.2098      2.00000
    325      -0.1754      2.00000
    326      -0.1729      2.00000
    327      -0.1300      2.00000
    328      -0.1237      2.00000
    329      -0.1162      2.00000
    330      -0.1021      2.00000
    331      -0.0981      2.00000
    332      -0.0889      2.00000
    333      -0.0605      2.00000
    334      -0.0413      2.00000
    335      -0.0295      2.00000
    336      -0.0121      2.00000
    337       0.0110      2.00000
    338       0.0395      2.00000
    339       0.0954      2.00000
    340       0.1052      2.00000
    341       0.1210      2.00000
    342       0.1267      2.00000
    343       0.1394      2.00000
    344       0.1456      2.00000
    345       0.1908      2.00000
    346       0.2152      2.00000
    347       0.2237      2.00000
    348       0.2406      2.00000
    349       0.2610      2.00000
    350       0.2688      2.00000
    351       0.2782      2.00000
    352       0.2925      2.00000
    353       0.3043      2.00000
    354       0.3149      2.00000
    355       0.3652      2.00000
    356       0.3684      2.00000
    357       0.4067      2.00000
    358       0.4152      2.00000
    359       0.4217      2.00000
    360       0.4390      2.00000
    361       0.4475      2.00000
    362       0.4520      2.00000
    363       0.5264      2.00000
    364       0.5398      2.00000
    365       0.5645      2.00000
    366       0.6425      2.00000
    367       0.6475      2.00000
    368       0.7739      2.00000
    369       0.8294      2.00000
    370       0.8789      2.00000
    371       0.8810      2.00000
    372       0.9259      2.00000
    373       0.9556      2.00000
    374       1.0069      2.00000
    375       1.0159      2.00000
    376       1.0336      2.00000
    377       1.0370      2.00000
    378       1.0566      2.00000
    379       1.0918      2.00000
    380       1.0963      2.00000
    381       1.1193      2.00000
    382       1.1361      2.00000
    383       1.1437      2.00000
    384       1.1505      2.00000
    385       1.1959      2.00000
    386       1.1973      2.00000
    387       1.2161      2.00000
    388       1.2295      2.00000
    389       1.2453      2.00000
    390       1.2545      2.00000
    391       1.2608      2.00000
    392       1.2736      2.00000
    393       1.2838      2.00000
    394       1.3201      2.00000
    395       1.3358      2.00000
    396       1.3430      2.00000
    397       1.3808      2.00000
    398       1.4162      2.00000
    399       1.4295      2.00000
    400       1.4433      2.00000
    401       1.4450      2.00000
    402       1.4612      2.00000
    403       1.4677      2.00000
    404       1.4785      2.00000
    405       1.4942      2.00000
    406       1.4967      2.00000
    407       1.5154      2.00000
    408       1.5475      2.00000
    409       1.5598      2.00000
    410       1.5756      2.00000
    411       1.5885      2.00000
    412       1.5927      2.00000
    413       1.6077      2.00000
    414       1.6444      2.00000
    415       1.6510      2.00000
    416       1.6655      2.00000
    417       1.7036      2.00000
    418       1.7342      2.00000
    419       1.7490      2.00000
    420       1.7739      2.00000
    421       1.7933      2.00000
    422       1.8113      2.00000
    423       1.8204      2.00000
    424       1.8810      2.00000
    425       1.9018      2.00000
    426       1.9086      2.00000
    427       1.9188      2.00000
    428       1.9434      2.00000
    429       1.9831      2.00000
    430       1.9901      2.00000
    431       2.0018      2.00000
    432       2.0950      2.00000
    433       6.5948      0.00000
    434       7.4699      0.00000
    435       7.6390      0.00000
    436       7.9691      0.00000
    437       8.0633      0.00000
    438       8.1233      0.00000
    439       8.1562      0.00000
    440       8.3296      0.00000
    441       8.4301      0.00000
    442       8.5065      0.00000
    443       8.5378      0.00000
    444       8.5550      0.00000
    445       8.5581      0.00000
    446       8.5701      0.00000
    447       8.5735      0.00000
    448       8.6218      0.00000
    449       8.6534      0.00000
    450       8.7032      0.00000
    451       8.7118      0.00000
    452       8.7303      0.00000
    453       8.7614      0.00000
    454       8.7683      0.00000
    455       8.8315      0.00000
    456       8.8424      0.00000
    457       8.8869      0.00000
    458       8.9151      0.00000
    459       8.9289      0.00000
    460       8.9345      0.00000
    461       8.9363      0.00000
    462       8.9421      0.00000
    463       8.9598      0.00000
    464       8.9779      0.00000
    465       8.9831      0.00000
    466       8.9988      0.00000
    467       9.0321      0.00000
    468       9.0458      0.00000
    469       9.0601      0.00000
    470       9.1274      0.00000
    471       9.1330      0.00000
    472       9.1471      0.00000
    473       9.1949      0.00000
    474       9.2048      0.00000
    475       9.2162      0.00000
    476       9.2408      0.00000
    477       9.2525      0.00000
    478       9.2587      0.00000
    479       9.2738      0.00000
    480       9.2849      0.00000
    481       9.2963      0.00000
    482       9.3104      0.00000
    483       9.3142      0.00000
    484       9.3488      0.00000
    485       9.3715      0.00000
    486       9.3856      0.00000
    487       9.4091      0.00000
    488       9.4365      0.00000
    489       9.4436      0.00000
    490       9.4482      0.00000
    491       9.4691      0.00000
    492       9.4780      0.00000
    493       9.4870      0.00000
    494       9.4974      0.00000
    495       9.5073      0.00000
    496       9.5168      0.00000
    497       9.5297      0.00000
    498       9.5430      0.00000
    499       9.5675      0.00000
    500       9.5912      0.00000
    501       9.6093      0.00000
    502       9.6170      0.00000
    503       9.6335      0.00000
    504       9.6354      0.00000
    505       9.6469      0.00000
    506       9.6613      0.00000
    507       9.6743      0.00000
    508       9.6898      0.00000
    509       9.7137      0.00000
    510       9.7373      0.00000
    511       9.7527      0.00000
    512       9.7661      0.00000
    513       9.7699      0.00000
    514       9.7815      0.00000
    515       9.7980      0.00000
    516       9.8263      0.00000
    517       9.8423      0.00000
    518       9.8486      0.00000
    519       9.8589      0.00000
    520       9.8772      0.00000
    521       9.8876      0.00000
    522       9.9085      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2690      2.00000
      3     -36.2465      2.00000
      4     -36.2185      2.00000
      5     -36.1574      2.00000
      6     -36.1370      2.00000
      7     -36.0817      2.00000
      8     -36.0783      2.00000
      9     -35.9780      2.00000
     10     -35.9415      2.00000
     11     -35.8525      2.00000
     12     -35.8116      2.00000
     13     -35.8100      2.00000
     14     -35.7936      2.00000
     15     -35.7772      2.00000
     16     -35.7507      2.00000
     17     -35.7442      2.00000
     18     -35.7362      2.00000
     19     -35.6841      2.00000
     20     -35.6794      2.00000
     21     -35.6363      2.00000
     22     -35.5563      2.00000
     23     -35.5476      2.00000
     24     -35.5200      2.00000
     25     -35.5167      2.00000
     26     -35.5147      2.00000
     27     -35.5135      2.00000
     28     -35.4541      2.00000
     29     -35.4463      2.00000
     30     -35.4367      2.00000
     31     -19.6122      2.00000
     32     -18.6804      2.00000
     33     -18.5436      2.00000
     34     -18.5274      2.00000
     35     -18.3771      2.00000
     36     -18.3343      2.00000
     37     -18.3076      2.00000
     38     -18.2602      2.00000
     39     -18.2487      2.00000
     40     -18.1987      2.00000
     41     -18.1109      2.00000
     42     -18.1067      2.00000
     43     -18.0539      2.00000
     44     -18.0405      2.00000
     45     -18.0191      2.00000
     46     -17.9992      2.00000
     47     -17.9772      2.00000
     48     -17.9100      2.00000
     49     -17.8595      2.00000
     50     -17.6701      2.00000
     51     -17.6145      2.00000
     52     -17.5824      2.00000
     53     -17.4816      2.00000
     54     -17.4662      2.00000
     55     -17.4444      2.00000
     56     -17.4344      2.00000
     57     -17.4027      2.00000
     58     -17.3673      2.00000
     59     -17.3490      2.00000
     60     -17.3428      2.00000
     61     -17.3300      2.00000
     62     -17.3209      2.00000
     63     -17.3058      2.00000
     64     -17.2745      2.00000
     65     -17.2420      2.00000
     66     -17.2285      2.00000
     67     -17.2133      2.00000
     68     -17.2022      2.00000
     69     -17.1888      2.00000
     70     -17.1645      2.00000
     71     -17.1607      2.00000
     72     -17.1453      2.00000
     73     -17.1208      2.00000
     74     -17.1192      2.00000
     75     -17.1064      2.00000
     76     -17.0950      2.00000
     77     -17.0852      2.00000
     78     -17.0691      2.00000
     79     -17.0542      2.00000
     80     -17.0404      2.00000
     81     -17.0354      2.00000
     82     -17.0307      2.00000
     83     -17.0204      2.00000
     84     -17.0030      2.00000
     85     -16.9998      2.00000
     86     -16.9873      2.00000
     87     -16.9732      2.00000
     88     -16.9657      2.00000
     89     -16.9588      2.00000
     90     -16.9511      2.00000
     91     -16.9311      2.00000
     92     -16.9271      2.00000
     93     -16.9087      2.00000
     94     -16.9035      2.00000
     95     -16.8921      2.00000
     96     -16.8812      2.00000
     97     -16.8749      2.00000
     98     -16.8595      2.00000
     99     -16.8514      2.00000
    100     -16.8397      2.00000
    101     -16.8323      2.00000
    102     -16.8234      2.00000
    103     -16.8132      2.00000
    104     -16.8053      2.00000
    105     -16.7924      2.00000
    106     -16.7833      2.00000
    107     -16.7714      2.00000
    108     -16.7657      2.00000
    109     -16.7568      2.00000
    110     -16.7518      2.00000
    111     -16.7352      2.00000
    112     -16.7238      2.00000
    113     -16.7167      2.00000
    114     -16.7097      2.00000
    115     -16.7067      2.00000
    116     -16.6996      2.00000
    117     -16.6822      2.00000
    118     -16.6633      2.00000
    119     -16.6603      2.00000
    120     -16.6484      2.00000
    121     -16.6387      2.00000
    122     -16.6234      2.00000
    123     -16.6057      2.00000
    124     -16.5999      2.00000
    125     -16.5893      2.00000
    126     -16.5803      2.00000
    127     -16.5762      2.00000
    128     -16.5636      2.00000
    129     -16.5530      2.00000
    130     -16.5500      2.00000
    131     -16.5416      2.00000
    132     -16.5000      2.00000
    133     -16.4780      2.00000
    134     -16.4425      2.00000
    135     -16.4371      2.00000
    136     -16.4139      2.00000
    137     -16.4070      2.00000
    138     -16.3714      2.00000
    139     -16.3475      2.00000
    140     -15.6961      2.00000
    141     -15.6468      2.00000
    142     -15.6387      2.00000
    143     -15.5990      2.00000
    144     -15.5600      2.00000
    145     -15.5281      2.00000
    146     -15.4996      2.00000
    147     -15.4622      2.00000
    148     -15.4570      2.00000
    149     -15.4167      2.00000
    150     -15.4120      2.00000
    151     -15.3846      2.00000
    152     -15.3653      2.00000
    153     -15.3524      2.00000
    154     -15.3414      2.00000
    155     -15.3346      2.00000
    156     -15.3042      2.00000
    157     -15.2889      2.00000
    158     -15.2507      2.00000
    159     -15.2271      2.00000
    160     -15.2179      2.00000
    161     -15.2095      2.00000
    162     -15.2007      2.00000
    163     -15.1901      2.00000
    164     -15.1832      2.00000
    165     -15.1713      2.00000
    166     -15.1689      2.00000
    167     -15.1552      2.00000
    168     -15.1495      2.00000
    169     -15.1216      2.00000
    170     -15.0993      2.00000
    171     -15.0894      2.00000
    172     -15.0754      2.00000
    173     -15.0609      2.00000
    174     -15.0453      2.00000
    175     -15.0260      2.00000
    176     -15.0195      2.00000
    177     -15.0067      2.00000
    178     -14.9933      2.00000
    179     -14.9786      2.00000
    180     -14.9629      2.00000
    181     -14.9372      2.00000
    182     -14.9233      2.00000
    183     -14.9068      2.00000
    184     -14.8996      2.00000
    185     -14.8885      2.00000
    186     -14.8657      2.00000
    187     -14.8589      2.00000
    188     -14.8502      2.00000
    189     -14.8262      2.00000
    190     -14.8053      2.00000
    191     -14.7797      2.00000
    192     -14.7729      2.00000
    193     -14.7591      2.00000
    194     -14.7350      2.00000
    195     -14.5704      2.00000
    196     -14.5353      2.00000
    197     -14.4614      2.00000
    198     -14.0250      2.00000
    199      -7.7036      2.00000
    200      -5.4031      2.00000
    201      -5.2915      2.00000
    202      -5.2234      2.00000
    203      -5.1176      2.00000
    204      -5.0825      2.00000
    205      -5.0007      2.00000
    206      -4.9983      2.00000
    207      -4.9764      2.00000
    208      -4.9528      2.00000
    209      -4.8883      2.00000
    210      -4.8053      2.00000
    211      -4.7997      2.00000
    212      -4.7468      2.00000
    213      -4.7075      2.00000
    214      -4.6833      2.00000
    215      -4.6622      2.00000
    216      -4.6085      2.00000
    217      -4.5419      2.00000
    218      -3.8102      2.00000
    219      -3.4517      2.00000
    220      -3.3947      2.00000
    221      -3.2899      2.00000
    222      -3.2432      2.00000
    223      -3.1479      2.00000
    224      -3.1157      2.00000
    225      -3.1000      2.00000
    226      -3.0745      2.00000
    227      -3.0575      2.00000
    228      -3.0212      2.00000
    229      -3.0088      2.00000
    230      -2.9701      2.00000
    231      -2.9673      2.00000
    232      -2.9524      2.00000
    233      -2.9299      2.00000
    234      -2.9002      2.00000
    235      -2.8664      2.00000
    236      -2.8144      2.00000
    237      -2.7877      2.00000
    238      -2.7831      2.00000
    239      -2.7604      2.00000
    240      -2.7502      2.00000
    241      -2.7432      2.00000
    242      -2.7303      2.00000
    243      -2.7243      2.00000
    244      -2.7019      2.00000
    245      -2.6902      2.00000
    246      -2.6746      2.00000
    247      -2.6513      2.00000
    248      -2.6395      2.00000
    249      -2.6334      2.00000
    250      -2.5983      2.00000
    251      -2.5893      2.00000
    252      -2.5792      2.00000
    253      -2.5604      2.00000
    254      -2.5482      2.00000
    255      -2.5157      2.00000
    256      -2.4973      2.00000
    257      -2.4907      2.00000
    258      -2.4554      2.00000
    259      -2.4496      2.00000
    260      -2.4147      2.00000
    261      -2.3801      2.00000
    262      -2.3747      2.00000
    263      -2.3440      2.00000
    264      -2.3387      2.00000
    265      -2.2881      2.00000
    266      -2.2703      2.00000
    267      -2.2348      2.00000
    268      -2.2283      2.00000
    269      -2.1906      2.00000
    270      -2.1805      2.00000
    271      -2.1557      2.00000
    272      -2.1281      2.00000
    273      -2.0947      2.00000
    274      -2.0794      2.00000
    275      -2.0560      2.00000
    276      -1.9914      2.00000
    277      -1.7745      2.00000
    278      -1.6616      2.00000
    279      -1.2299      2.00000
    280      -1.1899      2.00000
    281      -1.0633      2.00000
    282      -1.0514      2.00000
    283      -0.9848      2.00000
    284      -0.9488      2.00000
    285      -0.9425      2.00000
    286      -0.8696      2.00000
    287      -0.8492      2.00000
    288      -0.8378      2.00000
    289      -0.7999      2.00000
    290      -0.7790      2.00000
    291      -0.7511      2.00000
    292      -0.7321      2.00000
    293      -0.7303      2.00000
    294      -0.7117      2.00000
    295      -0.6905      2.00000
    296      -0.6800      2.00000
    297      -0.6747      2.00000
    298      -0.6473      2.00000
    299      -0.6212      2.00000
    300      -0.6071      2.00000
    301      -0.5961      2.00000
    302      -0.5626      2.00000
    303      -0.5545      2.00000
    304      -0.5438      2.00000
    305      -0.5045      2.00000
    306      -0.4869      2.00000
    307      -0.4719      2.00000
    308      -0.4549      2.00000
    309      -0.4391      2.00000
    310      -0.4167      2.00000
    311      -0.3966      2.00000
    312      -0.3792      2.00000
    313      -0.3671      2.00000
    314      -0.3546      2.00000
    315      -0.3388      2.00000
    316      -0.3351      2.00000
    317      -0.3126      2.00000
    318      -0.3059      2.00000
    319      -0.2916      2.00000
    320      -0.2795      2.00000
    321      -0.2648      2.00000
    322      -0.2338      2.00000
    323      -0.2301      2.00000
    324      -0.2236      2.00000
    325      -0.2029      2.00000
    326      -0.1874      2.00000
    327      -0.1851      2.00000
    328      -0.1486      2.00000
    329      -0.1421      2.00000
    330      -0.1260      2.00000
    331      -0.1095      2.00000
    332      -0.1067      2.00000
    333      -0.0747      2.00000
    334      -0.0541      2.00000
    335      -0.0477      2.00000
    336      -0.0064      2.00000
    337       0.0116      2.00000
    338       0.0256      2.00000
    339       0.0395      2.00000
    340       0.0553      2.00000
    341       0.0627      2.00000
    342       0.0874      2.00000
    343       0.1023      2.00000
    344       0.1554      2.00000
    345       0.1646      2.00000
    346       0.1738      2.00000
    347       0.1988      2.00000
    348       0.2150      2.00000
    349       0.2262      2.00000
    350       0.2480      2.00000
    351       0.2667      2.00000
    352       0.2890      2.00000
    353       0.2941      2.00000
    354       0.3348      2.00000
    355       0.3416      2.00000
    356       0.3743      2.00000
    357       0.4006      2.00000
    358       0.4364      2.00000
    359       0.4567      2.00000
    360       0.4697      2.00000
    361       0.4879      2.00000
    362       0.5329      2.00000
    363       0.5577      2.00000
    364       0.5645      2.00000
    365       0.6459      2.00000
    366       0.6722      2.00000
    367       0.6965      2.00000
    368       0.7168      2.00000
    369       0.7681      2.00000
    370       0.8061      2.00000
    371       0.8523      2.00000
    372       0.9097      2.00000
    373       0.9504      2.00000
    374       0.9617      2.00000
    375       1.0275      2.00000
    376       1.0313      2.00000
    377       1.0583      2.00000
    378       1.0803      2.00000
    379       1.0961      2.00000
    380       1.1039      2.00000
    381       1.1337      2.00000
    382       1.1621      2.00000
    383       1.1912      2.00000
    384       1.2090      2.00000
    385       1.2182      2.00000
    386       1.2213      2.00000
    387       1.2341      2.00000
    388       1.2495      2.00000
    389       1.2576      2.00000
    390       1.2702      2.00000
    391       1.3028      2.00000
    392       1.3085      2.00000
    393       1.3121      2.00000
    394       1.3274      2.00000
    395       1.3518      2.00000
    396       1.3677      2.00000
    397       1.3829      2.00000
    398       1.3893      2.00000
    399       1.4045      2.00000
    400       1.4156      2.00000
    401       1.4270      2.00000
    402       1.4568      2.00000
    403       1.4623      2.00000
    404       1.4732      2.00000
    405       1.4779      2.00000
    406       1.5012      2.00000
    407       1.5118      2.00000
    408       1.5335      2.00000
    409       1.5415      2.00000
    410       1.5596      2.00000
    411       1.5877      2.00000
    412       1.5918      2.00000
    413       1.6034      2.00000
    414       1.6181      2.00000
    415       1.6317      2.00000
    416       1.6466      2.00000
    417       1.6834      2.00000
    418       1.6890      2.00000
    419       1.7026      2.00000
    420       1.7330      2.00000
    421       1.7620      2.00000
    422       1.7777      2.00000
    423       1.7928      2.00000
    424       1.8077      2.00000
    425       1.8302      2.00000
    426       1.8684      2.00000
    427       1.8924      2.00000
    428       1.9306      2.00000
    429       1.9681      2.00000
    430       1.9875      2.00000
    431       2.0376      2.00000
    432       2.0903      2.00000
    433       6.8760      0.00000
    434       7.7810      0.00000
    435       7.8975      0.00000
    436       8.0195      0.00000
    437       8.0853      0.00000
    438       8.1833      0.00000
    439       8.2227      0.00000
    440       8.3088      0.00000
    441       8.3905      0.00000
    442       8.4272      0.00000
    443       8.4720      0.00000
    444       8.5010      0.00000
    445       8.5326      0.00000
    446       8.5604      0.00000
    447       8.6016      0.00000
    448       8.6157      0.00000
    449       8.6175      0.00000
    450       8.6934      0.00000
    451       8.7094      0.00000
    452       8.7359      0.00000
    453       8.7407      0.00000
    454       8.7894      0.00000
    455       8.8178      0.00000
    456       8.8301      0.00000
    457       8.8633      0.00000
    458       8.8650      0.00000
    459       8.8968      0.00000
    460       8.9126      0.00000
    461       8.9688      0.00000
    462       8.9702      0.00000
    463       8.9970      0.00000
    464       9.0225      0.00000
    465       9.0316      0.00000
    466       9.0382      0.00000
    467       9.0746      0.00000
    468       9.0828      0.00000
    469       9.1144      0.00000
    470       9.1193      0.00000
    471       9.1293      0.00000
    472       9.1607      0.00000
    473       9.1777      0.00000
    474       9.1939      0.00000
    475       9.2118      0.00000
    476       9.2239      0.00000
    477       9.2409      0.00000
    478       9.2487      0.00000
    479       9.2655      0.00000
    480       9.2803      0.00000
    481       9.2972      0.00000
    482       9.3105      0.00000
    483       9.3182      0.00000
    484       9.3340      0.00000
    485       9.3556      0.00000
    486       9.3618      0.00000
    487       9.3682      0.00000
    488       9.3835      0.00000
    489       9.3971      0.00000
    490       9.4109      0.00000
    491       9.4247      0.00000
    492       9.4431      0.00000
    493       9.4522      0.00000
    494       9.4660      0.00000
    495       9.4877      0.00000
    496       9.5041      0.00000
    497       9.5135      0.00000
    498       9.5397      0.00000
    499       9.5512      0.00000
    500       9.5561      0.00000
    501       9.5609      0.00000
    502       9.5831      0.00000
    503       9.5943      0.00000
    504       9.6067      0.00000
    505       9.6154      0.00000
    506       9.6350      0.00000
    507       9.6508      0.00000
    508       9.6575      0.00000
    509       9.6755      0.00000
    510       9.7005      0.00000
    511       9.7104      0.00000
    512       9.7186      0.00000
    513       9.7338      0.00000
    514       9.7548      0.00000
    515       9.7651      0.00000
    516       9.7846      0.00000
    517       9.7930      0.00000
    518       9.8046      0.00000
    519       9.8377      0.00000
    520       9.8439      0.00000
    521       9.8765      0.00000
    522       9.9104      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2690      2.00000
      3     -36.2465      2.00000
      4     -36.2185      2.00000
      5     -36.1574      2.00000
      6     -36.1370      2.00000
      7     -36.0817      2.00000
      8     -36.0783      2.00000
      9     -35.9780      2.00000
     10     -35.9415      2.00000
     11     -35.8525      2.00000
     12     -35.8116      2.00000
     13     -35.8100      2.00000
     14     -35.7936      2.00000
     15     -35.7772      2.00000
     16     -35.7507      2.00000
     17     -35.7442      2.00000
     18     -35.7362      2.00000
     19     -35.6841      2.00000
     20     -35.6794      2.00000
     21     -35.6363      2.00000
     22     -35.5563      2.00000
     23     -35.5476      2.00000
     24     -35.5200      2.00000
     25     -35.5167      2.00000
     26     -35.5147      2.00000
     27     -35.5135      2.00000
     28     -35.4541      2.00000
     29     -35.4463      2.00000
     30     -35.4367      2.00000
     31     -19.6118      2.00000
     32     -18.6787      2.00000
     33     -18.5695      2.00000
     34     -18.5043      2.00000
     35     -18.3664      2.00000
     36     -18.3370      2.00000
     37     -18.3215      2.00000
     38     -18.2598      2.00000
     39     -18.2446      2.00000
     40     -18.1983      2.00000
     41     -18.1194      2.00000
     42     -18.1083      2.00000
     43     -18.0495      2.00000
     44     -18.0301      2.00000
     45     -18.0170      2.00000
     46     -17.9903      2.00000
     47     -17.9857      2.00000
     48     -17.9242      2.00000
     49     -17.8548      2.00000
     50     -17.6584      2.00000
     51     -17.6237      2.00000
     52     -17.5786      2.00000
     53     -17.4832      2.00000
     54     -17.4641      2.00000
     55     -17.4550      2.00000
     56     -17.4203      2.00000
     57     -17.4036      2.00000
     58     -17.3709      2.00000
     59     -17.3468      2.00000
     60     -17.3355      2.00000
     61     -17.3287      2.00000
     62     -17.3236      2.00000
     63     -17.3001      2.00000
     64     -17.2688      2.00000
     65     -17.2399      2.00000
     66     -17.2290      2.00000
     67     -17.2226      2.00000
     68     -17.1998      2.00000
     69     -17.1891      2.00000
     70     -17.1697      2.00000
     71     -17.1578      2.00000
     72     -17.1427      2.00000
     73     -17.1223      2.00000
     74     -17.1100      2.00000
     75     -17.1038      2.00000
     76     -17.0896      2.00000
     77     -17.0887      2.00000
     78     -17.0763      2.00000
     79     -17.0597      2.00000
     80     -17.0503      2.00000
     81     -17.0385      2.00000
     82     -17.0293      2.00000
     83     -17.0154      2.00000
     84     -17.0033      2.00000
     85     -16.9959      2.00000
     86     -16.9894      2.00000
     87     -16.9758      2.00000
     88     -16.9694      2.00000
     89     -16.9633      2.00000
     90     -16.9583      2.00000
     91     -16.9481      2.00000
     92     -16.9357      2.00000
     93     -16.9101      2.00000
     94     -16.8957      2.00000
     95     -16.8864      2.00000
     96     -16.8838      2.00000
     97     -16.8710      2.00000
     98     -16.8559      2.00000
     99     -16.8499      2.00000
    100     -16.8448      2.00000
    101     -16.8293      2.00000
    102     -16.8219      2.00000
    103     -16.8063      2.00000
    104     -16.7992      2.00000
    105     -16.7970      2.00000
    106     -16.7790      2.00000
    107     -16.7684      2.00000
    108     -16.7674      2.00000
    109     -16.7540      2.00000
    110     -16.7460      2.00000
    111     -16.7425      2.00000
    112     -16.7303      2.00000
    113     -16.7173      2.00000
    114     -16.7136      2.00000
    115     -16.7078      2.00000
    116     -16.6946      2.00000
    117     -16.6783      2.00000
    118     -16.6750      2.00000
    119     -16.6575      2.00000
    120     -16.6432      2.00000
    121     -16.6354      2.00000
    122     -16.6263      2.00000
    123     -16.6085      2.00000
    124     -16.5977      2.00000
    125     -16.5923      2.00000
    126     -16.5787      2.00000
    127     -16.5757      2.00000
    128     -16.5609      2.00000
    129     -16.5562      2.00000
    130     -16.5498      2.00000
    131     -16.5410      2.00000
    132     -16.4899      2.00000
    133     -16.4786      2.00000
    134     -16.4498      2.00000
    135     -16.4359      2.00000
    136     -16.4095      2.00000
    137     -16.4070      2.00000
    138     -16.3769      2.00000
    139     -16.3451      2.00000
    140     -15.6843      2.00000
    141     -15.6516      2.00000
    142     -15.6206      2.00000
    143     -15.6028      2.00000
    144     -15.5565      2.00000
    145     -15.5408      2.00000
    146     -15.5199      2.00000
    147     -15.4629      2.00000
    148     -15.4315      2.00000
    149     -15.4165      2.00000
    150     -15.4007      2.00000
    151     -15.3835      2.00000
    152     -15.3724      2.00000
    153     -15.3707      2.00000
    154     -15.3588      2.00000
    155     -15.3232      2.00000
    156     -15.3101      2.00000
    157     -15.2853      2.00000
    158     -15.2456      2.00000
    159     -15.2347      2.00000
    160     -15.2151      2.00000
    161     -15.2081      2.00000
    162     -15.1948      2.00000
    163     -15.1860      2.00000
    164     -15.1832      2.00000
    165     -15.1797      2.00000
    166     -15.1657      2.00000
    167     -15.1587      2.00000
    168     -15.1462      2.00000
    169     -15.1134      2.00000
    170     -15.1044      2.00000
    171     -15.0909      2.00000
    172     -15.0820      2.00000
    173     -15.0592      2.00000
    174     -15.0474      2.00000
    175     -15.0304      2.00000
    176     -15.0078      2.00000
    177     -15.0049      2.00000
    178     -14.9947      2.00000
    179     -14.9777      2.00000
    180     -14.9564      2.00000
    181     -14.9334      2.00000
    182     -14.9327      2.00000
    183     -14.9081      2.00000
    184     -14.8967      2.00000
    185     -14.8892      2.00000
    186     -14.8695      2.00000
    187     -14.8622      2.00000
    188     -14.8454      2.00000
    189     -14.8319      2.00000
    190     -14.7994      2.00000
    191     -14.7800      2.00000
    192     -14.7692      2.00000
    193     -14.7636      2.00000
    194     -14.7352      2.00000
    195     -14.5709      2.00000
    196     -14.5350      2.00000
    197     -14.4614      2.00000
    198     -14.0257      2.00000
    199      -7.7031      2.00000
    200      -5.3847      2.00000
    201      -5.2912      2.00000
    202      -5.2475      2.00000
    203      -5.1150      2.00000
    204      -5.0835      2.00000
    205      -5.0096      2.00000
    206      -4.9966      2.00000
    207      -4.9741      2.00000
    208      -4.9522      2.00000
    209      -4.8867      2.00000
    210      -4.8071      2.00000
    211      -4.7936      2.00000
    212      -4.7479      2.00000
    213      -4.6991      2.00000
    214      -4.6785      2.00000
    215      -4.6700      2.00000
    216      -4.6124      2.00000
    217      -4.5421      2.00000
    218      -3.7491      2.00000
    219      -3.5223      2.00000
    220      -3.3804      2.00000
    221      -3.2795      2.00000
    222      -3.2535      2.00000
    223      -3.1461      2.00000
    224      -3.1287      2.00000
    225      -3.0986      2.00000
    226      -3.0700      2.00000
    227      -3.0559      2.00000
    228      -3.0102      2.00000
    229      -3.0004      2.00000
    230      -2.9824      2.00000
    231      -2.9698      2.00000
    232      -2.9648      2.00000
    233      -2.9175      2.00000
    234      -2.9034      2.00000
    235      -2.8893      2.00000
    236      -2.8141      2.00000
    237      -2.7922      2.00000
    238      -2.7890      2.00000
    239      -2.7489      2.00000
    240      -2.7439      2.00000
    241      -2.7382      2.00000
    242      -2.7236      2.00000
    243      -2.7155      2.00000
    244      -2.7043      2.00000
    245      -2.6835      2.00000
    246      -2.6715      2.00000
    247      -2.6646      2.00000
    248      -2.6473      2.00000
    249      -2.6346      2.00000
    250      -2.6184      2.00000
    251      -2.5996      2.00000
    252      -2.5710      2.00000
    253      -2.5528      2.00000
    254      -2.5420      2.00000
    255      -2.5176      2.00000
    256      -2.5043      2.00000
    257      -2.4837      2.00000
    258      -2.4542      2.00000
    259      -2.4438      2.00000
    260      -2.4125      2.00000
    261      -2.3897      2.00000
    262      -2.3804      2.00000
    263      -2.3413      2.00000
    264      -2.3364      2.00000
    265      -2.2964      2.00000
    266      -2.2827      2.00000
    267      -2.2300      2.00000
    268      -2.2211      2.00000
    269      -2.1850      2.00000
    270      -2.1730      2.00000
    271      -2.1543      2.00000
    272      -2.1304      2.00000
    273      -2.0975      2.00000
    274      -2.0675      2.00000
    275      -2.0552      2.00000
    276      -1.9899      2.00000
    277      -1.7815      2.00000
    278      -1.6607      2.00000
    279      -1.2252      2.00000
    280      -1.1796      2.00000
    281      -1.0730      2.00000
    282      -1.0470      2.00000
    283      -1.0000      2.00000
    284      -0.9440      2.00000
    285      -0.9306      2.00000
    286      -0.9043      2.00000
    287      -0.8534      2.00000
    288      -0.8165      2.00000
    289      -0.7987      2.00000
    290      -0.7789      2.00000
    291      -0.7453      2.00000
    292      -0.7335      2.00000
    293      -0.7227      2.00000
    294      -0.7006      2.00000
    295      -0.6886      2.00000
    296      -0.6619      2.00000
    297      -0.6573      2.00000
    298      -0.6426      2.00000
    299      -0.6313      2.00000
    300      -0.6186      2.00000
    301      -0.5866      2.00000
    302      -0.5677      2.00000
    303      -0.5508      2.00000
    304      -0.5356      2.00000
    305      -0.5271      2.00000
    306      -0.4899      2.00000
    307      -0.4758      2.00000
    308      -0.4585      2.00000
    309      -0.4417      2.00000
    310      -0.4250      2.00000
    311      -0.3937      2.00000
    312      -0.3895      2.00000
    313      -0.3695      2.00000
    314      -0.3594      2.00000
    315      -0.3409      2.00000
    316      -0.3239      2.00000
    317      -0.3086      2.00000
    318      -0.3049      2.00000
    319      -0.2860      2.00000
    320      -0.2688      2.00000
    321      -0.2635      2.00000
    322      -0.2383      2.00000
    323      -0.2240      2.00000
    324      -0.2175      2.00000
    325      -0.2052      2.00000
    326      -0.1960      2.00000
    327      -0.1800      2.00000
    328      -0.1651      2.00000
    329      -0.1402      2.00000
    330      -0.1283      2.00000
    331      -0.1098      2.00000
    332      -0.0958      2.00000
    333      -0.0719      2.00000
    334      -0.0388      2.00000
    335      -0.0346      2.00000
    336      -0.0073      2.00000
    337       0.0055      2.00000
    338       0.0189      2.00000
    339       0.0261      2.00000
    340       0.0540      2.00000
    341       0.0579      2.00000
    342       0.0780      2.00000
    343       0.1171      2.00000
    344       0.1389      2.00000
    345       0.1650      2.00000
    346       0.1829      2.00000
    347       0.1908      2.00000
    348       0.2144      2.00000
    349       0.2316      2.00000
    350       0.2464      2.00000
    351       0.2683      2.00000
    352       0.2780      2.00000
    353       0.2938      2.00000
    354       0.3256      2.00000
    355       0.3537      2.00000
    356       0.3770      2.00000
    357       0.4073      2.00000
    358       0.4216      2.00000
    359       0.4460      2.00000
    360       0.4828      2.00000
    361       0.4892      2.00000
    362       0.5219      2.00000
    363       0.5538      2.00000
    364       0.5595      2.00000
    365       0.6444      2.00000
    366       0.6732      2.00000
    367       0.6932      2.00000
    368       0.7210      2.00000
    369       0.7612      2.00000
    370       0.8173      2.00000
    371       0.8604      2.00000
    372       0.9126      2.00000
    373       0.9429      2.00000
    374       0.9831      2.00000
    375       1.0253      2.00000
    376       1.0456      2.00000
    377       1.0599      2.00000
    378       1.0904      2.00000
    379       1.0964      2.00000
    380       1.1052      2.00000
    381       1.1272      2.00000
    382       1.1609      2.00000
    383       1.1862      2.00000
    384       1.2033      2.00000
    385       1.2183      2.00000
    386       1.2267      2.00000
    387       1.2316      2.00000
    388       1.2372      2.00000
    389       1.2489      2.00000
    390       1.2811      2.00000
    391       1.2866      2.00000
    392       1.2948      2.00000
    393       1.3254      2.00000
    394       1.3288      2.00000
    395       1.3466      2.00000
    396       1.3693      2.00000
    397       1.3831      2.00000
    398       1.3900      2.00000
    399       1.4078      2.00000
    400       1.4231      2.00000
    401       1.4338      2.00000
    402       1.4473      2.00000
    403       1.4530      2.00000
    404       1.4705      2.00000
    405       1.4848      2.00000
    406       1.4935      2.00000
    407       1.5089      2.00000
    408       1.5224      2.00000
    409       1.5386      2.00000
    410       1.5618      2.00000
    411       1.5794      2.00000
    412       1.6014      2.00000
    413       1.6061      2.00000
    414       1.6089      2.00000
    415       1.6326      2.00000
    416       1.6611      2.00000
    417       1.6843      2.00000
    418       1.6977      2.00000
    419       1.7046      2.00000
    420       1.7407      2.00000
    421       1.7544      2.00000
    422       1.7842      2.00000
    423       1.7940      2.00000
    424       1.8100      2.00000
    425       1.8285      2.00000
    426       1.8665      2.00000
    427       1.9121      2.00000
    428       1.9276      2.00000
    429       1.9688      2.00000
    430       1.9919      2.00000
    431       2.0361      2.00000
    432       2.0795      2.00000
    433       6.8641      0.00000
    434       7.7359      0.00000
    435       7.9102      0.00000
    436       8.0410      0.00000
    437       8.1043      0.00000
    438       8.2039      0.00000
    439       8.2225      0.00000
    440       8.2904      0.00000
    441       8.3974      0.00000
    442       8.4185      0.00000
    443       8.4523      0.00000
    444       8.4795      0.00000
    445       8.5287      0.00000
    446       8.5699      0.00000
    447       8.6101      0.00000
    448       8.6291      0.00000
    449       8.6607      0.00000
    450       8.6849      0.00000
    451       8.7314      0.00000
    452       8.7477      0.00000
    453       8.7608      0.00000
    454       8.7900      0.00000
    455       8.8053      0.00000
    456       8.8370      0.00000
    457       8.8718      0.00000
    458       8.8853      0.00000
    459       8.8931      0.00000
    460       8.9173      0.00000
    461       8.9488      0.00000
    462       8.9570      0.00000
    463       8.9912      0.00000
    464       9.0089      0.00000
    465       9.0187      0.00000
    466       9.0394      0.00000
    467       9.0637      0.00000
    468       9.0905      0.00000
    469       9.1107      0.00000
    470       9.1311      0.00000
    471       9.1479      0.00000
    472       9.1575      0.00000
    473       9.1743      0.00000
    474       9.1993      0.00000
    475       9.2021      0.00000
    476       9.2266      0.00000
    477       9.2332      0.00000
    478       9.2453      0.00000
    479       9.2635      0.00000
    480       9.2750      0.00000
    481       9.2961      0.00000
    482       9.3058      0.00000
    483       9.3164      0.00000
    484       9.3266      0.00000
    485       9.3477      0.00000
    486       9.3583      0.00000
    487       9.3682      0.00000
    488       9.3907      0.00000
    489       9.4068      0.00000
    490       9.4170      0.00000
    491       9.4341      0.00000
    492       9.4416      0.00000
    493       9.4597      0.00000
    494       9.4760      0.00000
    495       9.4948      0.00000
    496       9.4986      0.00000
    497       9.5202      0.00000
    498       9.5328      0.00000
    499       9.5416      0.00000
    500       9.5533      0.00000
    501       9.5654      0.00000
    502       9.5733      0.00000
    503       9.5880      0.00000
    504       9.6052      0.00000
    505       9.6140      0.00000
    506       9.6286      0.00000
    507       9.6475      0.00000
    508       9.6549      0.00000
    509       9.6725      0.00000
    510       9.6853      0.00000
    511       9.6971      0.00000
    512       9.7186      0.00000
    513       9.7327      0.00000
    514       9.7434      0.00000
    515       9.7545      0.00000
    516       9.7732      0.00000
    517       9.8094      0.00000
    518       9.8199      0.00000
    519       9.8433      0.00000
    520       9.8546      0.00000
    521       9.8739      0.00000
    522       9.8879      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2895      2.00000
      2     -36.2690      2.00000
      3     -36.2465      2.00000
      4     -36.2185      2.00000
      5     -36.1574      2.00000
      6     -36.1370      2.00000
      7     -36.0817      2.00000
      8     -36.0783      2.00000
      9     -35.9780      2.00000
     10     -35.9415      2.00000
     11     -35.8525      2.00000
     12     -35.8116      2.00000
     13     -35.8100      2.00000
     14     -35.7936      2.00000
     15     -35.7772      2.00000
     16     -35.7507      2.00000
     17     -35.7442      2.00000
     18     -35.7362      2.00000
     19     -35.6841      2.00000
     20     -35.6794      2.00000
     21     -35.6363      2.00000
     22     -35.5563      2.00000
     23     -35.5476      2.00000
     24     -35.5200      2.00000
     25     -35.5167      2.00000
     26     -35.5147      2.00000
     27     -35.5135      2.00000
     28     -35.4541      2.00000
     29     -35.4463      2.00000
     30     -35.4367      2.00000
     31     -19.6109      2.00000
     32     -18.6750      2.00000
     33     -18.5765      2.00000
     34     -18.5054      2.00000
     35     -18.3767      2.00000
     36     -18.3405      2.00000
     37     -18.2939      2.00000
     38     -18.2658      2.00000
     39     -18.2370      2.00000
     40     -18.2120      2.00000
     41     -18.1201      2.00000
     42     -18.1087      2.00000
     43     -18.0398      2.00000
     44     -18.0307      2.00000
     45     -18.0230      2.00000
     46     -18.0015      2.00000
     47     -17.9841      2.00000
     48     -17.9196      2.00000
     49     -17.8544      2.00000
     50     -17.6712      2.00000
     51     -17.6349      2.00000
     52     -17.5122      2.00000
     53     -17.4768      2.00000
     54     -17.4703      2.00000
     55     -17.4494      2.00000
     56     -17.4354      2.00000
     57     -17.4055      2.00000
     58     -17.3928      2.00000
     59     -17.3660      2.00000
     60     -17.3447      2.00000
     61     -17.3304      2.00000
     62     -17.3237      2.00000
     63     -17.2976      2.00000
     64     -17.2592      2.00000
     65     -17.2409      2.00000
     66     -17.2291      2.00000
     67     -17.2117      2.00000
     68     -17.2001      2.00000
     69     -17.1868      2.00000
     70     -17.1732      2.00000
     71     -17.1606      2.00000
     72     -17.1418      2.00000
     73     -17.1345      2.00000
     74     -17.1101      2.00000
     75     -17.1073      2.00000
     76     -17.0980      2.00000
     77     -17.0881      2.00000
     78     -17.0719      2.00000
     79     -17.0521      2.00000
     80     -17.0400      2.00000
     81     -17.0276      2.00000
     82     -17.0253      2.00000
     83     -17.0198      2.00000
     84     -17.0045      2.00000
     85     -16.9886      2.00000
     86     -16.9800      2.00000
     87     -16.9766      2.00000
     88     -16.9701      2.00000
     89     -16.9635      2.00000
     90     -16.9486      2.00000
     91     -16.9365      2.00000
     92     -16.9235      2.00000
     93     -16.9150      2.00000
     94     -16.9144      2.00000
     95     -16.8958      2.00000
     96     -16.8845      2.00000
     97     -16.8738      2.00000
     98     -16.8692      2.00000
     99     -16.8466      2.00000
    100     -16.8452      2.00000
    101     -16.8362      2.00000
    102     -16.8291      2.00000
    103     -16.8165      2.00000
    104     -16.7957      2.00000
    105     -16.7899      2.00000
    106     -16.7783      2.00000
    107     -16.7681      2.00000
    108     -16.7605      2.00000
    109     -16.7525      2.00000
    110     -16.7476      2.00000
    111     -16.7355      2.00000
    112     -16.7327      2.00000
    113     -16.7204      2.00000
    114     -16.7123      2.00000
    115     -16.7008      2.00000
    116     -16.6952      2.00000
    117     -16.6805      2.00000
    118     -16.6777      2.00000
    119     -16.6533      2.00000
    120     -16.6447      2.00000
    121     -16.6353      2.00000
    122     -16.6257      2.00000
    123     -16.6081      2.00000
    124     -16.6005      2.00000
    125     -16.5915      2.00000
    126     -16.5810      2.00000
    127     -16.5743      2.00000
    128     -16.5651      2.00000
    129     -16.5537      2.00000
    130     -16.5517      2.00000
    131     -16.5383      2.00000
    132     -16.4987      2.00000
    133     -16.4759      2.00000
    134     -16.4443      2.00000
    135     -16.4389      2.00000
    136     -16.4079      2.00000
    137     -16.4074      2.00000
    138     -16.3728      2.00000
    139     -16.3475      2.00000
    140     -15.7060      2.00000
    141     -15.6430      2.00000
    142     -15.6138      2.00000
    143     -15.5890      2.00000
    144     -15.5669      2.00000
    145     -15.5305      2.00000
    146     -15.5207      2.00000
    147     -15.4605      2.00000
    148     -15.4358      2.00000
    149     -15.4176      2.00000
    150     -15.4070      2.00000
    151     -15.3919      2.00000
    152     -15.3823      2.00000
    153     -15.3544      2.00000
    154     -15.3414      2.00000
    155     -15.3176      2.00000
    156     -15.3119      2.00000
    157     -15.2896      2.00000
    158     -15.2487      2.00000
    159     -15.2291      2.00000
    160     -15.2209      2.00000
    161     -15.2116      2.00000
    162     -15.2066      2.00000
    163     -15.1893      2.00000
    164     -15.1778      2.00000
    165     -15.1711      2.00000
    166     -15.1694      2.00000
    167     -15.1624      2.00000
    168     -15.1468      2.00000
    169     -15.1103      2.00000
    170     -15.1018      2.00000
    171     -15.0942      2.00000
    172     -15.0762      2.00000
    173     -15.0549      2.00000
    174     -15.0480      2.00000
    175     -15.0344      2.00000
    176     -15.0137      2.00000
    177     -15.0005      2.00000
    178     -14.9927      2.00000
    179     -14.9866      2.00000
    180     -14.9624      2.00000
    181     -14.9281      2.00000
    182     -14.9223      2.00000
    183     -14.9148      2.00000
    184     -14.8942      2.00000
    185     -14.8913      2.00000
    186     -14.8666      2.00000
    187     -14.8629      2.00000
    188     -14.8481      2.00000
    189     -14.8254      2.00000
    190     -14.8047      2.00000
    191     -14.7808      2.00000
    192     -14.7707      2.00000
    193     -14.7597      2.00000
    194     -14.7356      2.00000
    195     -14.5707      2.00000
    196     -14.5351      2.00000
    197     -14.4616      2.00000
    198     -14.0286      2.00000
    199      -7.7031      2.00000
    200      -5.3924      2.00000
    201      -5.3039      2.00000
    202      -5.2173      2.00000
    203      -5.1122      2.00000
    204      -5.0853      2.00000
    205      -5.0175      2.00000
    206      -4.9874      2.00000
    207      -4.9674      2.00000
    208      -4.9605      2.00000
    209      -4.8842      2.00000
    210      -4.8048      2.00000
    211      -4.7947      2.00000
    212      -4.7538      2.00000
    213      -4.7096      2.00000
    214      -4.6823      2.00000
    215      -4.6602      2.00000
    216      -4.6076      2.00000
    217      -4.5420      2.00000
    218      -3.7272      2.00000
    219      -3.5386      2.00000
    220      -3.3814      2.00000
    221      -3.2714      2.00000
    222      -3.2465      2.00000
    223      -3.1544      2.00000
    224      -3.1108      2.00000
    225      -3.0953      2.00000
    226      -3.0596      2.00000
    227      -3.0503      2.00000
    228      -3.0169      2.00000
    229      -2.9977      2.00000
    230      -2.9686      2.00000
    231      -2.9636      2.00000
    232      -2.9605      2.00000
    233      -2.9357      2.00000
    234      -2.8982      2.00000
    235      -2.8589      2.00000
    236      -2.8481      2.00000
    237      -2.8136      2.00000
    238      -2.7873      2.00000
    239      -2.7640      2.00000
    240      -2.7550      2.00000
    241      -2.7405      2.00000
    242      -2.7366      2.00000
    243      -2.7271      2.00000
    244      -2.7208      2.00000
    245      -2.6870      2.00000
    246      -2.6687      2.00000
    247      -2.6608      2.00000
    248      -2.6416      2.00000
    249      -2.6347      2.00000
    250      -2.6020      2.00000
    251      -2.5981      2.00000
    252      -2.5740      2.00000
    253      -2.5590      2.00000
    254      -2.5460      2.00000
    255      -2.5188      2.00000
    256      -2.5011      2.00000
    257      -2.4855      2.00000
    258      -2.4547      2.00000
    259      -2.4341      2.00000
    260      -2.4180      2.00000
    261      -2.3892      2.00000
    262      -2.3798      2.00000
    263      -2.3505      2.00000
    264      -2.3289      2.00000
    265      -2.2890      2.00000
    266      -2.2812      2.00000
    267      -2.2394      2.00000
    268      -2.2235      2.00000
    269      -2.1932      2.00000
    270      -2.1830      2.00000
    271      -2.1555      2.00000
    272      -2.1298      2.00000
    273      -2.0921      2.00000
    274      -2.0515      2.00000
    275      -2.0463      2.00000
    276      -1.9940      2.00000
    277      -1.8002      2.00000
    278      -1.6625      2.00000
    279      -1.2380      2.00000
    280      -1.1804      2.00000
    281      -1.0514      2.00000
    282      -1.0379      2.00000
    283      -0.9967      2.00000
    284      -0.9516      2.00000
    285      -0.9338      2.00000
    286      -0.8728      2.00000
    287      -0.8598      2.00000
    288      -0.8124      2.00000
    289      -0.7963      2.00000
    290      -0.7792      2.00000
    291      -0.7506      2.00000
    292      -0.7334      2.00000
    293      -0.7301      2.00000
    294      -0.7161      2.00000
    295      -0.7074      2.00000
    296      -0.6838      2.00000
    297      -0.6775      2.00000
    298      -0.6375      2.00000
    299      -0.6232      2.00000
    300      -0.6160      2.00000
    301      -0.5922      2.00000
    302      -0.5623      2.00000
    303      -0.5533      2.00000
    304      -0.5375      2.00000
    305      -0.5215      2.00000
    306      -0.4998      2.00000
    307      -0.4574      2.00000
    308      -0.4476      2.00000
    309      -0.4413      2.00000
    310      -0.4125      2.00000
    311      -0.3842      2.00000
    312      -0.3794      2.00000
    313      -0.3637      2.00000
    314      -0.3556      2.00000
    315      -0.3407      2.00000
    316      -0.3223      2.00000
    317      -0.3116      2.00000
    318      -0.3063      2.00000
    319      -0.2816      2.00000
    320      -0.2789      2.00000
    321      -0.2633      2.00000
    322      -0.2386      2.00000
    323      -0.2325      2.00000
    324      -0.2166      2.00000
    325      -0.2040      2.00000
    326      -0.1855      2.00000
    327      -0.1826      2.00000
    328      -0.1476      2.00000
    329      -0.1466      2.00000
    330      -0.1299      2.00000
    331      -0.1200      2.00000
    332      -0.1053      2.00000
    333      -0.0972      2.00000
    334      -0.0595      2.00000
    335      -0.0433      2.00000
    336      -0.0057      2.00000
    337       0.0039      2.00000
    338       0.0170      2.00000
    339       0.0550      2.00000
    340       0.0591      2.00000
    341       0.0695      2.00000
    342       0.0821      2.00000
    343       0.1096      2.00000
    344       0.1469      2.00000
    345       0.1521      2.00000
    346       0.1774      2.00000
    347       0.2059      2.00000
    348       0.2101      2.00000
    349       0.2270      2.00000
    350       0.2449      2.00000
    351       0.2671      2.00000
    352       0.2909      2.00000
    353       0.3067      2.00000
    354       0.3385      2.00000
    355       0.3450      2.00000
    356       0.3772      2.00000
    357       0.4037      2.00000
    358       0.4284      2.00000
    359       0.4487      2.00000
    360       0.4770      2.00000
    361       0.4926      2.00000
    362       0.5254      2.00000
    363       0.5483      2.00000
    364       0.5630      2.00000
    365       0.6458      2.00000
    366       0.6702      2.00000
    367       0.6992      2.00000
    368       0.7211      2.00000
    369       0.7383      2.00000
    370       0.8479      2.00000
    371       0.8800      2.00000
    372       0.9127      2.00000
    373       0.9400      2.00000
    374       0.9834      2.00000
    375       1.0262      2.00000
    376       1.0338      2.00000
    377       1.0526      2.00000
    378       1.0663      2.00000
    379       1.0888      2.00000
    380       1.1032      2.00000
    381       1.1331      2.00000
    382       1.1651      2.00000
    383       1.1973      2.00000
    384       1.2092      2.00000
    385       1.2110      2.00000
    386       1.2239      2.00000
    387       1.2364      2.00000
    388       1.2407      2.00000
    389       1.2481      2.00000
    390       1.2727      2.00000
    391       1.2805      2.00000
    392       1.3011      2.00000
    393       1.3201      2.00000
    394       1.3379      2.00000
    395       1.3541      2.00000
    396       1.3829      2.00000
    397       1.3903      2.00000
    398       1.3979      2.00000
    399       1.4170      2.00000
    400       1.4246      2.00000
    401       1.4333      2.00000
    402       1.4501      2.00000
    403       1.4626      2.00000
    404       1.4646      2.00000
    405       1.4898      2.00000
    406       1.4988      2.00000
    407       1.5074      2.00000
    408       1.5218      2.00000
    409       1.5402      2.00000
    410       1.5596      2.00000
    411       1.5897      2.00000
    412       1.6003      2.00000
    413       1.6059      2.00000
    414       1.6148      2.00000
    415       1.6417      2.00000
    416       1.6508      2.00000
    417       1.6802      2.00000
    418       1.6935      2.00000
    419       1.7040      2.00000
    420       1.7318      2.00000
    421       1.7639      2.00000
    422       1.7732      2.00000
    423       1.7902      2.00000
    424       1.8069      2.00000
    425       1.8273      2.00000
    426       1.8675      2.00000
    427       1.8723      2.00000
    428       1.9293      2.00000
    429       1.9695      2.00000
    430       1.9891      2.00000
    431       2.0352      2.00000
    432       2.0822      2.00000
    433       6.8271      0.00000
    434       7.7843      0.00000
    435       7.8905      0.00000
    436       8.0253      0.00000
    437       8.0796      0.00000
    438       8.1691      0.00000
    439       8.2479      0.00000
    440       8.3277      0.00000
    441       8.4028      0.00000
    442       8.4548      0.00000
    443       8.4841      0.00000
    444       8.5046      0.00000
    445       8.5279      0.00000
    446       8.5519      0.00000
    447       8.5882      0.00000
    448       8.6126      0.00000
    449       8.6464      0.00000
    450       8.6577      0.00000
    451       8.6909      0.00000
    452       8.7230      0.00000
    453       8.7559      0.00000
    454       8.7900      0.00000
    455       8.8322      0.00000
    456       8.8377      0.00000
    457       8.8687      0.00000
    458       8.8765      0.00000
    459       8.8889      0.00000
    460       8.9386      0.00000
    461       8.9629      0.00000
    462       8.9749      0.00000
    463       8.9926      0.00000
    464       9.0112      0.00000
    465       9.0288      0.00000
    466       9.0415      0.00000
    467       9.0643      0.00000
    468       9.0901      0.00000
    469       9.0916      0.00000
    470       9.1442      0.00000
    471       9.1493      0.00000
    472       9.1582      0.00000
    473       9.1645      0.00000
    474       9.1906      0.00000
    475       9.2033      0.00000
    476       9.2258      0.00000
    477       9.2359      0.00000
    478       9.2474      0.00000
    479       9.2523      0.00000
    480       9.2567      0.00000
    481       9.2857      0.00000
    482       9.2947      0.00000
    483       9.3234      0.00000
    484       9.3274      0.00000
    485       9.3474      0.00000
    486       9.3571      0.00000
    487       9.3678      0.00000
    488       9.3827      0.00000
    489       9.4025      0.00000
    490       9.4242      0.00000
    491       9.4262      0.00000
    492       9.4361      0.00000
    493       9.4615      0.00000
    494       9.4696      0.00000
    495       9.4883      0.00000
    496       9.5088      0.00000
    497       9.5225      0.00000
    498       9.5405      0.00000
    499       9.5457      0.00000
    500       9.5634      0.00000
    501       9.5765      0.00000
    502       9.5887      0.00000
    503       9.5934      0.00000
    504       9.5991      0.00000
    505       9.6154      0.00000
    506       9.6231      0.00000
    507       9.6483      0.00000
    508       9.6618      0.00000
    509       9.6872      0.00000
    510       9.6924      0.00000
    511       9.7102      0.00000
    512       9.7124      0.00000
    513       9.7282      0.00000
    514       9.7500      0.00000
    515       9.7618      0.00000
    516       9.7897      0.00000
    517       9.8012      0.00000
    518       9.8236      0.00000
    519       9.8407      0.00000
    520       9.8584      0.00000
    521       9.8700      0.00000
    522       9.8993      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.023   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.023  18.314  -0.029   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.029  -8.514   0.025   0.020  10.235  -0.034  -0.027
 -0.065   0.083   0.025  -8.592  -0.053  -0.034  10.338   0.071
 -0.044   0.056   0.020  -0.053  -8.546  -0.027   0.071  10.277
 -0.029   0.037  10.235  -0.034  -0.027 -12.151   0.046   0.036
  0.082  -0.105  -0.034  10.338   0.071   0.046 -12.289  -0.096
  0.055  -0.070  -0.027   0.071  10.277   0.036  -0.096 -12.208
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.087   0.248   0.167  -0.037   0.109   0.073
  0.523   0.138  -0.081   0.232   0.156  -0.020   0.060   0.040
 -0.087  -0.081   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16911.61034-16805.05556-15816.38112    39.47475   -11.41414   -29.00252
  Hartree  5577.23945  5615.74836  6129.69977    11.68360     4.75031   -10.66607
  E(xc)   -4053.58225 -4053.02166 -4048.82204     0.19900    -0.20995    -0.06720
  Local   -1940.37784 -2062.10886 -3523.08312   -39.04371    -3.79897    33.70016
  n-local -2183.63102 -2182.90806 -2199.12770     1.46675     0.73891    -0.50932
  augment  1164.11688  1162.45028  1165.92658    -0.96432     0.58617     0.52934
  Kinetic 15135.75264 15110.12427 15076.76131   -16.30979     9.01393     5.88150
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.18900   -50.86774   -51.12284    -3.49374    -0.33373    -0.13410
  in kB     -47.12273   -49.74219   -49.99165    -3.41643    -0.32635    -0.13113
  external pressure =      -48.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.407E+01 0.962E+02   -.113E+03 0.539E+01 -.123E+03   0.178E+02 -.944E+01 0.266E+02   -.840E-05 -.191E-05 0.269E-03
   0.111E+03 0.210E+01 0.106E+03   -.131E+03 0.507E+01 -.132E+03   0.205E+02 -.722E+01 0.264E+02   -.576E-03 -.396E-04 -.513E-03
   0.107E+03 -.400E-01 0.926E+02   -.124E+03 0.992E+01 -.118E+03   0.175E+02 -.988E+01 0.256E+02   0.185E-04 0.187E-04 -.847E-04
   -.922E+02 -.322E+01 -.995E+02   0.108E+03 -.804E+01 0.126E+03   -.162E+02 0.113E+02 -.268E+02   0.285E-03 0.232E-05 -.326E-03
   -.106E+03 -.661E+01 -.107E+03   0.124E+03 -.306E+01 0.134E+03   -.185E+02 0.962E+01 -.275E+02   0.594E-04 0.188E-03 -.238E-03
   -.882E+02 -.218E+01 -.105E+03   0.105E+03 -.843E+01 0.132E+03   -.165E+02 0.106E+02 -.276E+02   0.377E-05 0.183E-04 0.203E-03
   -.503E+02 0.792E+02 0.964E+02   0.513E+02 -.992E+02 -.123E+03   -.974E+00 0.200E+02 0.266E+02   -.141E-05 -.261E-04 0.295E-03
   -.644E+02 0.901E+02 0.105E+03   0.685E+02 -.111E+03 -.132E+03   -.404E+01 0.213E+02 0.267E+02   0.242E-03 -.429E-03 -.392E-03
   -.559E+02 0.899E+02 0.883E+02   0.565E+02 -.110E+03 -.114E+03   -.586E+00 0.201E+02 0.252E+02   -.102E-03 -.130E-03 -.229E-03
   0.494E+02 -.758E+02 -.920E+02   -.478E+02 0.952E+02 0.118E+03   -.160E+01 -.195E+02 -.263E+02   -.225E-03 0.182E-03 -.207E-03
   0.640E+02 -.837E+02 -.108E+03   -.661E+02 0.104E+03 0.135E+03   0.201E+01 -.204E+02 -.276E+02   -.859E-04 -.325E-04 -.299E-03
   0.448E+02 -.755E+02 -.104E+03   -.440E+02 0.952E+02 0.132E+03   -.819E+00 -.197E+02 -.274E+02   -.286E-04 0.699E-05 0.191E-03
   -.422E+02 -.823E+02 0.965E+02   0.590E+02 0.924E+02 -.123E+03   -.168E+02 -.102E+02 0.268E+02   0.101E-04 0.628E-05 0.297E-03
   -.499E+02 -.885E+02 0.105E+03   0.677E+02 0.990E+02 -.132E+03   -.179E+02 -.107E+02 0.273E+02   0.344E-03 0.138E-03 -.627E-03
   -.459E+02 -.892E+02 0.960E+02   0.630E+02 0.992E+02 -.122E+03   -.170E+02 -.100E+02 0.259E+02   -.792E-04 -.134E-03 -.267E-04
   0.427E+02 0.793E+02 -.101E+03   -.599E+02 -.867E+02 0.128E+03   0.172E+02 0.729E+01 -.270E+02   -.956E-04 -.235E-03 -.355E-03
   0.444E+02 0.907E+02 -.102E+03   -.619E+02 -.101E+03 0.130E+03   0.174E+02 0.987E+01 -.276E+02   0.327E-03 -.600E-04 -.479E-03
   0.412E+02 0.767E+02 -.106E+03   -.585E+02 -.857E+02 0.134E+03   0.173E+02 0.892E+01 -.277E+02   0.642E-05 -.316E-04 0.223E-03
   -.918E+02 -.643E+01 0.972E+02   0.109E+03 -.248E+01 -.124E+03   -.175E+02 0.890E+01 0.272E+02   0.245E-04 -.230E-05 0.206E-04
   -.871E+02 -.849E+01 0.105E+03   0.103E+03 -.185E+01 -.133E+03   -.158E+02 0.104E+02 0.286E+02   0.158E-03 0.791E-04 0.193E-03
   -.937E+02 -.260E+01 0.971E+02   0.111E+03 -.696E+01 -.123E+03   -.173E+02 0.954E+01 0.263E+02   -.231E-04 0.291E-05 0.579E-04
   0.849E+02 -.115E+01 -.106E+03   -.101E+03 0.119E+02 0.134E+03   0.160E+02 -.107E+02 -.273E+02   -.599E-04 -.400E-04 0.856E-04
   0.940E+02 -.935E+01 -.841E+02   -.109E+03 0.205E+02 0.111E+03   0.151E+02 -.111E+02 -.271E+02   -.152E-03 0.434E-04 0.295E-03
   0.861E+02 0.289E+01 -.105E+03   -.102E+03 0.747E+01 0.134E+03   0.163E+02 -.104E+02 -.282E+02   -.101E-03 0.432E-04 0.724E-04
   0.541E+02 -.798E+02 0.964E+02   -.548E+02 0.100E+03 -.124E+03   0.714E+00 -.203E+02 0.271E+02   -.328E-04 0.609E-05 0.415E-04
   0.553E+02 -.730E+02 0.103E+03   -.541E+02 0.921E+02 -.130E+03   -.123E+01 -.191E+02 0.279E+02   -.120E-03 0.233E-03 -.119E-04
   0.505E+02 -.800E+02 0.972E+02   -.506E+02 0.997E+02 -.124E+03   0.183E+00 -.197E+02 0.264E+02   0.183E-04 0.123E-04 0.642E-04
   -.437E+02 0.747E+02 -.106E+03   0.422E+02 -.940E+02 0.133E+03   0.148E+01 0.193E+02 -.272E+02   0.613E-04 -.625E-04 0.976E-04
   -.438E+02 0.812E+02 -.785E+02   0.414E+02 -.100E+03 0.105E+03   0.226E+01 0.191E+02 -.264E+02   -.889E-04 -.327E-03 0.424E-03
   -.464E+02 0.745E+02 -.105E+03   0.453E+02 -.940E+02 0.134E+03   0.110E+01 0.195E+02 -.283E+02   -.165E-04 -.152E-03 0.697E-04
   0.414E+02 0.866E+02 0.964E+02   -.582E+02 -.988E+02 -.123E+03   0.168E+02 0.123E+02 0.268E+02   -.450E-04 -.689E-04 -.509E-04
   0.458E+02 0.858E+02 0.107E+03   -.632E+02 -.954E+02 -.134E+03   0.172E+02 0.930E+01 0.269E+02   0.240E-03 -.259E-03 0.669E-03
   0.452E+02 0.835E+02 0.958E+02   -.623E+02 -.938E+02 -.122E+03   0.170E+02 0.103E+02 0.261E+02   0.761E-05 -.152E-04 0.456E-04
   -.441E+02 -.747E+02 -.105E+03   0.618E+02 0.835E+02 0.132E+03   -.177E+02 -.882E+01 -.270E+02   -.171E-04 0.903E-04 0.102E-03
   -.522E+02 -.509E+02 -.874E+02   0.691E+02 0.581E+02 0.114E+03   -.168E+02 -.740E+01 -.263E+02   0.196E-03 -.758E-03 0.507E-03
   -.425E+02 -.785E+02 -.103E+03   0.600E+02 0.877E+02 0.131E+03   -.175E+02 -.918E+01 -.281E+02   0.549E-04 0.403E-04 -.734E-04
   -.654E+02 -.233E+02 -.543E+01   0.911E+02 0.424E+02 0.580E+01   -.257E+02 -.191E+02 -.381E+00   0.465E-04 0.446E-04 0.254E-03
   -.671E+02 -.247E+02 0.931E+01   0.922E+02 0.453E+02 -.896E+01   -.250E+02 -.206E+02 -.295E+00   0.694E-04 -.123E-03 -.134E-03
   -.639E+02 -.225E+02 -.549E+01   0.896E+02 0.414E+02 0.611E+01   -.258E+02 -.190E+02 -.621E+00   0.274E-03 0.281E-03 -.138E-04
   0.650E+02 0.241E+02 -.203E+01   -.911E+02 -.429E+02 0.194E+01   0.261E+02 0.188E+02 0.719E-01   0.382E-04 0.183E-03 -.200E-03
   0.700E+02 0.230E+02 0.806E+01   -.953E+02 -.426E+02 -.917E+01   0.256E+02 0.197E+02 0.118E+01   -.641E-03 -.662E-03 0.166E-04
   0.629E+02 0.239E+02 -.218E+01   -.886E+02 -.432E+02 0.231E+01   0.257E+02 0.192E+02 -.150E+00   -.718E-04 -.379E-04 0.131E-03
   0.520E+02 -.414E+02 -.535E+01   -.814E+02 0.542E+02 0.553E+01   0.294E+02 -.128E+02 -.191E+00   -.485E-04 0.313E-04 0.257E-03
   0.589E+02 -.319E+02 0.830E+01   -.892E+02 0.440E+02 -.870E+01   0.301E+02 -.121E+02 0.470E+00   0.929E-04 0.369E-04 -.145E-03
   0.506E+02 -.449E+02 -.322E+01   -.799E+02 0.577E+02 0.374E+01   0.293E+02 -.128E+02 -.530E+00   -.179E-03 0.501E-04 -.302E-04
   -.529E+02 0.489E+02 -.294E+01   0.821E+02 -.617E+02 0.288E+01   -.292E+02 0.128E+02 0.423E-01   -.858E-04 0.177E-04 -.258E-03
   -.519E+02 0.356E+02 0.743E+01   0.821E+02 -.472E+02 -.814E+01   -.304E+02 0.117E+02 0.759E+00   0.210E-03 0.539E-04 0.119E-03
   -.524E+02 0.433E+02 -.265E+01   0.818E+02 -.559E+02 0.273E+01   -.295E+02 0.127E+02 -.944E-01   0.104E-03 -.615E-04 0.121E-03
   0.113E+02 0.658E+02 -.112E+01   -.760E+01 -.976E+02 0.908E+00   -.370E+01 0.318E+02 0.196E+00   0.291E-04 -.779E-04 0.249E-03
   -.775E+01 0.618E+02 0.157E+02   0.135E+02 -.934E+02 -.159E+02   -.570E+01 0.315E+02 0.287E+00   -.181E-03 -.151E-03 -.119E-03
   0.118E+02 0.669E+02 -.440E+01   -.810E+01 -.985E+02 0.470E+01   -.371E+01 0.317E+02 -.312E+00   0.852E-04 -.310E-03 -.137E-04
   -.906E+01 -.694E+02 -.110E+02   0.555E+01 0.101E+03 0.117E+02   0.350E+01 -.319E+02 -.651E+00   0.781E-04 -.151E-03 -.303E-03
   -.748E+01 -.660E+02 0.202E+01   0.284E+01 0.975E+02 -.214E+01   0.468E+01 -.318E+02 0.146E+00   -.107E-03 0.925E-03 0.687E-04
   -.105E+02 -.666E+02 -.452E+01   0.669E+01 0.985E+02 0.494E+01   0.380E+01 -.319E+02 -.433E+00   -.187E-04 0.664E-04 0.123E-03
   -.859E+02 0.127E+02 -.430E+00   0.114E+03 0.207E+01 -.522E+00   -.285E+02 -.148E+02 0.947E+00   0.113E-04 -.202E-04 0.218E-03
   -.845E+02 0.638E+01 0.327E+02   0.113E+03 0.894E+01 -.364E+02   -.279E+02 -.154E+02 0.373E+01   0.460E-03 0.270E-03 -.100E-03
   -.858E+02 0.111E+02 -.560E+00   0.114E+03 0.383E+01 -.110E+00   -.285E+02 -.149E+02 0.648E+00   0.974E-04 0.122E-03 -.150E-03
   0.853E+02 -.175E+02 -.193E+01   -.114E+03 0.279E+01 0.105E+01   0.285E+02 0.147E+02 0.876E+00   0.198E-04 0.138E-05 -.287E-03
   0.663E+02 0.258E+01 -.929E+01   -.928E+02 -.190E+02 0.108E+02   0.266E+02 0.162E+02 -.140E+01   0.149E-03 0.476E-05 0.161E-03
   0.857E+02 -.137E+02 -.874E-01   -.114E+03 -.111E+01 -.387E+00   0.284E+02 0.148E+02 0.472E+00   -.167E-04 -.121E-05 0.895E-04
   0.324E+02 -.802E+02 0.121E+01   -.595E+02 0.975E+02 -.230E+01   0.270E+02 -.173E+02 0.109E+01   -.147E-05 0.136E-04 0.214E-03
   0.394E+02 -.714E+02 0.172E+02   -.668E+02 0.876E+02 -.196E+02   0.275E+02 -.161E+02 0.240E+01   -.556E-03 0.359E-03 -.922E-04
   0.331E+02 -.809E+02 0.194E+01   -.603E+02 0.982E+02 -.293E+01   0.272E+02 -.173E+02 0.975E+00   -.206E-03 -.610E-05 -.128E-03
   -.329E+02 0.859E+02 -.134E+01   0.601E+02 -.104E+03 0.484E+00   -.272E+02 0.176E+02 0.851E+00   -.247E-04 0.253E-04 -.275E-03
   -.437E+02 0.609E+02 -.350E+01   0.714E+02 -.758E+02 0.476E+01   -.276E+02 0.150E+02 -.117E+01   -.676E-04 0.226E-04 0.171E-03
   -.311E+02 0.812E+02 -.294E+01   0.582E+02 -.984E+02 0.281E+01   -.270E+02 0.172E+02 0.133E+00   -.223E-06 0.213E-04 0.107E-03
   0.552E+02 0.681E+02 -.509E+01   -.567E+02 -.100E+03 0.476E+01   0.149E+01 0.321E+02 0.334E+00   -.599E-05 0.316E-04 0.215E-03
   0.528E+02 0.723E+02 0.396E+01   -.535E+02 -.104E+03 -.332E+01   0.531E+00 0.316E+02 -.698E+00   0.112E-03 -.229E-03 -.108E-03
   0.536E+02 0.686E+02 -.478E+00   -.550E+02 -.101E+03 0.266E+00   0.140E+01 0.322E+02 0.192E+00   0.972E-04 0.479E-04 -.144E-03
   -.546E+02 -.665E+02 0.933E+01   0.560E+02 0.985E+02 -.117E+02   -.144E+01 -.320E+02 0.240E+01   0.576E-04 0.106E-03 -.248E-03
   -.407E+02 -.579E+02 0.615E+01   0.408E+02 0.895E+02 -.653E+01   -.240E+00 -.318E+02 0.378E+00   0.959E-04 -.577E-03 0.734E-04
   -.545E+02 -.678E+02 0.928E+00   0.559E+02 0.998E+02 -.167E+01   -.140E+01 -.320E+02 0.738E+00   0.143E-05 0.523E-04 0.102E-03
   -.224E+00 0.195E+00 0.262E+02   0.234E+00 0.118E-01 -.590E+02   -.989E-02 -.207E+00 0.328E+02   -.101E-04 -.491E-05 0.149E-03
   -.426E+02 -.834E+02 0.211E+02   0.533E+02 0.111E+03 -.301E+02   -.106E+02 -.280E+02 0.856E+01   0.432E-03 0.957E-03 -.103E-02
   0.934E-01 0.246E+00 0.398E+02   -.228E+00 -.238E+00 -.725E+02   0.137E+00 -.374E-02 0.325E+02   0.243E-04 -.457E-05 -.167E-03
   0.336E+00 -.124E+01 0.142E+02   -.308E+00 0.207E+01 -.470E+02   -.287E-01 -.829E+00 0.328E+02   -.123E-04 -.366E-04 0.137E-03
   0.913E+01 0.173E+02 -.364E+01   -.277E+02 -.494E+02 -.108E+02   0.187E+02 0.324E+02 0.142E+02   -.155E-03 -.143E-03 0.756E-03
   -.439E-01 0.345E+00 0.304E+02   -.585E-02 -.331E+00 -.632E+02   0.495E-01 -.141E-01 0.328E+02   0.170E-05 -.973E-05 0.557E-04
   0.106E+03 0.449E+02 -.501E+01   -.104E+03 -.457E+02 0.506E+01   -.193E+01 0.823E+00 -.209E-01   -.553E-04 -.107E-03 0.462E-03
   0.118E+03 0.831E+02 0.105E+02   -.115E+03 -.828E+02 -.110E+02   -.279E+01 -.660E+00 0.532E+00   -.388E-03 -.118E-02 -.419E-03
   0.110E+03 0.514E+02 0.155E+02   -.108E+03 -.521E+02 -.146E+02   -.199E+01 0.710E+00 -.877E+00   0.247E-04 -.158E-03 -.689E-04
   -.110E+03 -.485E+02 -.106E+02   0.108E+03 0.493E+02 0.103E+02   0.194E+01 -.831E+00 0.334E+00   0.164E-03 0.184E-03 -.165E-03
   -.112E+03 -.520E+02 -.298E+01   0.109E+03 0.507E+02 0.307E+01   0.288E+01 0.108E+01 -.133E+00   0.222E-03 -.407E-03 -.342E-04
   -.108E+03 -.494E+02 0.649E+01   0.107E+03 0.501E+02 -.600E+01   0.197E+01 -.728E+00 -.480E+00   0.338E-04 0.305E-04 0.254E-03
   -.953E+02 0.700E+02 -.299E+01   0.950E+02 -.679E+02 0.304E+01   0.324E+00 -.213E+01 -.348E-01   0.110E-03 -.287E-04 0.481E-03
   -.937E+02 0.407E+02 0.280E+02   0.943E+02 -.390E+02 -.282E+02   -.349E+00 -.162E+01 0.172E+00   0.792E-03 0.323E-03 -.517E-03
   -.984E+02 0.711E+02 0.137E+02   0.982E+02 -.691E+02 -.129E+02   0.258E+00 -.204E+01 -.833E+00   0.741E-04 0.356E-04 -.795E-04
   0.909E+02 -.759E+02 -.129E+02   -.908E+02 0.737E+02 0.126E+02   -.143E+00 0.211E+01 0.378E+00   -.261E-03 -.464E-04 -.227E-03
   0.133E+03 -.828E+02 0.650E+01   -.128E+03 0.802E+02 -.638E+01   -.396E+01 0.262E+01 -.180E+00   0.191E-03 0.344E-03 -.149E-04
   0.957E+02 -.691E+02 0.522E+01   -.953E+02 0.671E+02 -.472E+01   -.316E+00 0.206E+01 -.484E+00   -.335E-04 0.140E-04 0.198E-03
   -.111E+02 -.118E+03 -.191E+01   0.950E+01 0.117E+03 0.201E+01   0.162E+01 0.135E+01 -.881E-01   -.702E-04 0.972E-04 0.451E-03
   0.279E+02 -.110E+03 0.235E+02   -.285E+02 0.109E+03 -.239E+02   0.435E+00 0.121E+01 0.359E+00   -.577E-03 0.460E-03 -.654E-03
   -.923E+01 -.120E+03 0.135E+02   0.756E+01 0.119E+03 -.127E+02   0.164E+01 0.129E+01 -.795E+00   -.118E-03 0.989E-04 0.595E-04
   0.122E+02 0.115E+03 -.196E+02   -.105E+02 -.114E+03 0.190E+02   -.172E+01 -.121E+01 0.596E+00   0.157E-03 -.247E-03 -.284E-03
   -.169E+02 0.138E+03 0.623E+01   0.159E+02 -.133E+03 -.623E+01   0.618E+00 -.408E+01 -.194E-01   -.862E-03 -.233E-04 0.601E-04
   0.123E+02 0.118E+03 0.601E+01   -.106E+02 -.117E+03 -.546E+01   -.165E+01 -.131E+01 -.525E+00   0.947E-06 -.719E-04 0.264E-03
   0.143E+01 0.927E+00 -.605E+02   -.112E+01 -.954E+00 0.599E+02   -.315E+00 0.373E-01 0.592E+00   0.650E-05 0.674E-04 -.860E-03
   -.581E+01 0.531E+01 -.462E+02   0.571E+01 -.533E+01 0.470E+02   0.145E+00 -.130E-01 -.771E+00   0.467E-04 -.337E-04 0.346E-03
   0.127E+01 0.144E+01 -.566E+02   -.122E+01 -.141E+01 0.569E+02   -.510E-01 -.245E-01 -.316E+00   0.381E-05 0.330E-04 0.559E-03
   0.241E+01 0.137E+02 0.427E+02   -.229E+01 -.134E+02 -.432E+02   -.142E+00 -.225E+00 0.586E+00   -.367E-04 0.188E-03 -.389E-03
   0.208E+01 -.403E+01 0.572E+02   -.228E+01 0.403E+01 -.568E+02   0.162E+00 0.198E-01 -.482E+00   0.240E-04 -.831E-05 -.600E-03
   -.329E+00 -.103E+00 0.478E+02   0.355E+00 0.101E+00 -.477E+02   -.268E-01 0.453E-02 -.247E-01   -.764E-05 -.907E-06 0.435E-03
   0.524E+01 0.163E+01 -.685E+02   -.510E+01 -.162E+01 0.684E+02   -.139E+00 -.120E-01 0.182E+00   0.414E-05 -.607E-05 0.188E-04
   0.501E+01 -.115E+02 -.355E+02   -.523E+01 0.114E+02 0.352E+02   0.177E+00 0.188E+00 0.222E+00   0.746E-04 0.296E-03 0.560E-03
   0.326E+00 0.189E+01 -.427E+02   -.350E+00 -.186E+01 0.436E+02   0.188E-01 -.283E-01 -.920E+00   -.237E-04 -.304E-04 0.189E-04
   -.564E+01 0.192E+01 0.392E+02   0.562E+01 -.194E+01 -.397E+02   0.184E-01 0.154E-01 0.456E+00   0.309E-04 0.434E-04 0.373E-04
   -.117E+02 0.189E+02 0.577E+02   0.117E+02 -.185E+02 -.587E+02   0.838E-01 -.322E+00 0.848E+00   0.491E-04 0.906E-04 0.123E-03
   -.116E+01 -.191E+01 0.601E+02   0.115E+01 0.189E+01 -.595E+02   0.121E-01 0.289E-01 -.612E+00   -.113E-04 0.702E-04 -.142E-03
   0.103E+02 0.409E+02 -.243E+01   -.113E+02 -.402E+02 0.256E+01   0.986E+00 -.795E+00 -.782E-01   -.536E-05 -.322E-04 0.204E-03
   0.112E+02 0.290E+02 0.162E+02   -.122E+02 -.284E+02 -.162E+02   0.104E+01 -.634E+00 -.141E+00   -.160E-03 0.830E-04 -.995E-04
   0.104E+02 0.406E+02 -.211E+01   -.113E+02 -.398E+02 0.284E+01   0.100E+01 -.872E+00 -.665E+00   0.362E-04 -.430E-05 -.292E-04
   -.798E+01 -.441E+02 -.354E+01   0.906E+01 0.432E+02 0.361E+01   -.105E+01 0.794E+00 0.575E-01   0.763E-04 -.521E-04 -.206E-03
   -.185E+02 -.458E+02 -.639E+00   0.203E+02 0.447E+02 0.313E+00   -.168E+01 0.142E+01 -.752E-01   0.402E-04 0.294E-03 0.424E-04
   -.937E+01 -.419E+02 -.106E+01   0.104E+02 0.412E+02 0.144E+01   -.105E+01 0.781E+00 -.304E+00   -.123E-04 0.166E-04 0.108E-03
   -.409E+02 -.129E+02 -.190E+01   0.407E+02 0.116E+02 0.203E+01   0.206E+00 0.130E+01 -.672E-01   0.259E-04 -.506E-05 0.211E-03
   -.397E+02 -.311E+01 0.130E+02   0.396E+02 0.196E+01 -.133E+02   -.802E-01 0.109E+01 0.246E+00   -.115E-03 -.194E-03 -.381E-04
   -.412E+02 -.114E+02 -.187E+01   0.409E+02 0.102E+02 0.263E+01   0.304E+00 0.123E+01 -.709E+00   -.218E-04 -.151E-04 -.699E-04
   0.435E+02 0.134E+02 -.808E+00   -.432E+02 -.122E+02 0.816E+00   -.254E+00 -.111E+01 0.157E+00   -.438E-04 0.100E-03 -.138E-03
   0.490E+02 0.109E+02 0.152E+01   -.489E+02 -.898E+01 -.160E+01   -.350E+00 -.208E+01 -.375E+00   -.245E-03 -.143E-03 -.493E-04
   0.414E+02 0.124E+02 -.169E+01   -.412E+02 -.111E+02 0.203E+01   -.155E+00 -.128E+01 -.264E+00   -.243E-04 0.442E-05 0.114E-03
   0.318E+02 -.281E+02 -.373E+01   -.306E+02 0.285E+02 0.388E+01   -.118E+01 -.452E+00 -.778E-01   -.121E-04 0.392E-04 0.212E-03
   0.242E+02 -.226E+02 0.106E+02   -.235E+02 0.230E+02 -.112E+02   -.613E+00 -.628E+00 0.398E+00   0.290E-03 -.654E-04 -.744E-04
   0.309E+02 -.313E+02 -.911E+00   -.297E+02 0.317E+02 0.147E+01   -.128E+01 -.370E+00 -.512E+00   0.110E-04 -.171E-04 -.522E-04
   -.309E+02 0.308E+02 -.623E+00   0.297E+02 -.313E+02 0.502E+00   0.117E+01 0.512E+00 0.170E+00   -.454E-04 -.226E-04 -.198E-03
   -.288E+02 0.286E+02 0.596E+01   0.278E+02 -.297E+02 -.547E+01   0.134E+01 0.107E+01 -.566E+00   0.237E-03 -.112E-03 0.758E-04
   -.316E+02 0.295E+02 -.140E+01   0.304E+02 -.300E+02 0.185E+01   0.122E+01 0.514E+00 -.374E+00   0.312E-04 -.111E-04 0.110E-03
   0.305E+00 0.858E+00 -.800E+02   -.332E+00 -.106E+01 0.880E+02   0.124E-01 0.181E+00 -.790E+01   -.391E-05 -.885E-05 -.383E-04
   -.742E+01 -.115E+02 -.758E+02   0.859E+01 0.135E+02 0.838E+02   -.922E+00 -.149E+01 -.801E+01   -.113E-04 -.688E-05 -.358E-04
   -.135E+00 -.723E-02 -.756E+02   0.147E+00 0.780E-02 0.834E+02   -.120E-01 -.227E-02 -.784E+01   -.344E-06 -.196E-05 0.552E-04
   -.584E-02 0.430E+00 -.754E+02   -.223E-02 -.475E+00 0.832E+02   0.646E-02 0.426E-01 -.784E+01   -.316E-05 -.159E-05 0.301E-04
   -.214E+02 -.342E+02 0.484E+02   0.236E+02 0.384E+02 -.535E+02   -.256E+01 -.462E+01 0.525E+01   -.160E-04 -.107E-04 0.219E-04
   -.180E+00 0.232E+00 -.748E+02   0.202E+00 -.258E+00 0.827E+02   -.163E-01 0.322E-01 -.787E+01   0.343E-05 -.258E-05 -.659E-06
   0.141E+02 0.317E+02 -.248E+02   -.162E+02 -.373E+02 0.275E+02   0.232E+01 0.626E+01 -.262E+01   0.795E-04 0.181E-03 -.864E-04
 -----------------------------------------------------------------------------------------------
   -.104E+01 -.428E+01 -.113E+03   0.309E-12 -.291E-12 0.405E-12   0.104E+01 0.429E+01 0.113E+03   0.748E-04 -.537E-03 0.922E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84413      0.70372      0.42486        -0.010994      0.013562     -0.029009
      2.63610      0.62742      7.40836         0.143529     -0.037134      0.128841
      2.82404      0.68675     14.24158        -0.027569     -0.008698     -0.051119
      1.87647      7.54845      6.39697        -0.022062      0.026829     -0.063331
      1.96183      7.57348     13.27110         0.226365     -0.049071      0.189072
      1.88572      7.55640     20.20666        -0.006379      0.012575     -0.026448
      7.57626      2.12572      0.43628        -0.005502     -0.016295     -0.027953
      7.71060      2.04455      7.41913        -0.013347      0.127747      0.100086
      7.54275      2.10761     14.25817        -0.012396     -0.011068     -0.001002
     -2.62724      6.11940      6.35737        -0.024263     -0.052002     -0.067521
     -2.82969      6.18314     13.24587        -0.037232      0.233294      0.240168
     -2.70040      6.14082     20.19585        -0.010633     -0.014386     -0.028817
      3.95432      5.47643      0.41965         0.017139     -0.001672     -0.026860
      3.98935      5.50045      7.32818        -0.119644     -0.150918      0.208761
      3.94430      5.44640     14.24950         0.005655      0.012463     -0.078599
      0.84954      2.97728      6.42349         0.003651     -0.019469     -0.011693
      0.81240      2.78475     13.28184        -0.183566     -0.208874      0.284512
      0.83478      2.88866     20.20907         0.016191      0.001363     -0.025640
      1.95174      7.63868      3.89564         0.015229     -0.012368     -0.045800
      1.81579      7.53448     10.77227        -0.004335      0.023181      0.181962
      1.93563      7.60009     17.70624         0.017829     -0.021535     -0.041072
      2.93429      0.74959      2.92677         0.008722     -0.015461     -0.032633
      2.91931      0.75515      9.88941         0.123791      0.000562      0.013201
      2.89408      0.71509     16.74503        -0.001887     -0.009314     -0.056069
     -2.72414      6.16682      3.85824         0.008492      0.024528     -0.043015
     -2.66249      6.11911     10.76043        -0.006701     -0.041545      0.195677
     -2.74354      6.15083     17.69458         0.008786      0.025652     -0.044469
      7.46814      2.17098      2.93567         0.006526      0.016590     -0.033315
      7.42177      2.17588      9.89867        -0.086785      0.114783     -0.065205
      7.45986      2.15746     16.75837         0.011437      0.003106     -0.033308
      0.84967      2.74754      3.92249        -0.008543     -0.000062     -0.010557
      0.79862      2.76139     10.81738        -0.155166     -0.324510     -0.015836
      0.82787      2.81021     17.70842        -0.030771     -0.009018     -0.034917
      3.97672      5.42144      2.92066        -0.023767      0.001154     -0.032413
      3.95025      5.50535      9.84087         0.019486     -0.168951      0.058466
      3.95668      5.40251     16.75451        -0.004699      0.015134     -0.068639
     -0.82596      4.03935      1.68849        -0.011188     -0.008304     -0.010291
     -0.84084      4.04408      8.65119         0.110400      0.048791      0.049698
     -0.84359      4.02147     15.49740        -0.038815     -0.042335     -0.005092
      5.65076      4.26805      5.10927        -0.024420     -0.025226     -0.014182
      5.61599      4.23494     11.99489         0.277789      0.157935      0.062840
      5.63141      4.25114     18.94650         0.017421      0.017493     -0.014702
      1.72609      5.54952      1.68065         0.012391     -0.005678     -0.012372
      1.72663      5.56754      8.56602        -0.066595      0.004358      0.069366
      1.71178      5.52791     15.50137         0.031012     -0.001407     -0.018607
      3.08049      2.76447      5.15935         0.008770     -0.007006     -0.016604
      3.06648      2.75189     12.03231        -0.204447      0.042685      0.049300
      3.07101      2.75741     18.94273        -0.025770      0.006504     -0.011685
     -0.84768      7.01429      1.65929        -0.003571      0.019128     -0.010945
     -0.89445      7.01191      8.59858         0.017126     -0.021536      0.022464
     -0.87866      6.98634     15.47512        -0.018820      0.058052     -0.015540
      5.67211      1.31741      5.17328        -0.006935      0.034718     -0.010646
      5.62214      1.27296     12.05887         0.045819     -0.274296      0.025732
      5.64478      1.29090     18.95841         0.005551     -0.022383     -0.011022
      5.04212      1.05177      1.61411         0.004834      0.005576     -0.004700
      4.93055      1.06926      8.44335         0.104568     -0.068697      0.004972
      5.01620      1.02452     15.43921        -0.035803     -0.012798     -0.021543
     -0.24167      7.28580      5.09546        -0.001162      0.000650     -0.006253
     -0.24419      7.22319     12.12702         0.090740     -0.182217      0.097219
     -0.24380      7.25149     18.91615         0.008399      0.005063     -0.002681
      6.16545      3.85332      1.61706        -0.005050      0.001014     -0.005589
      6.17503      3.79057      8.47855         0.058879      0.115729     -0.013698
      6.14961      3.84108     15.43690         0.013453     -0.001210     -0.008793
     -1.34040      4.42694      5.05706         0.016249     -0.004942     -0.000947
     -1.38360      4.45925     12.10862         0.115202      0.134297      0.096513
     -1.36273      4.44334     18.92309        -0.005196      0.002786     -0.003372
      3.16261      3.42278      1.64655         0.002583     -0.013721     -0.002286
      3.19007      3.46649      8.60332        -0.172195     -0.046661     -0.060464
      3.14768      3.40119     15.47309         0.003182     -0.005616     -0.019877
      1.63946      4.88732      5.02916        -0.005217     -0.019069     -0.002219
      1.59212      4.83449     12.03213        -0.174273     -0.117422     -0.006392
      1.62531      4.87788     18.90486        -0.000539     -0.013600     -0.005514
      0.01461      0.01527      1.90762         0.000111     -0.000637      0.016347
      4.64937      8.06009      9.22332         0.069522     -0.025355     -0.395631
      4.76793      8.27153     15.72335         0.001859      0.004574     -0.124461
      0.01912      0.00921      5.34936        -0.000986      0.003012     -0.060488
      9.50041     -0.04068     12.13375         0.146685      0.283841     -0.267544
      0.00668      0.00998     19.17019        -0.000233     -0.000642      0.010687
      1.20408      2.08707      1.66100         0.000414      0.003501      0.024553
      1.19213      2.14822      8.57734        -0.193386     -0.360469      0.036686
      1.19540      2.07450     15.53383         0.002214      0.011393      0.041108
      3.58982      6.23067      5.07887        -0.013849     -0.015295      0.041653
      3.51708      6.09615     12.05001        -0.081373     -0.233715     -0.047568
      3.58276      6.20998     18.95329         0.001307     -0.005538      0.012346
      7.17376      0.01730      1.65471        -0.002694     -0.001772      0.019683
      7.08856      0.00837      8.58210         0.237102      0.037932     -0.047944
      7.14901      0.00212     15.52500         0.015425     -0.012377      0.016730
      2.39217      0.01909      5.07895         0.010340     -0.006432      0.029139
      2.57089     -0.03708     12.04013         0.245957      0.038323     -0.053776
      2.39966      0.00861     18.95304         0.002235      0.000670      0.020317
     -3.56967      6.21606      1.64191         0.000906     -0.002985      0.020180
     -3.39679      6.16766      8.52306        -0.243342      0.222068     -0.060939
      5.97129      6.19876     15.51621        -0.023241      0.009177      0.020607
     -1.18155      2.06631      5.09701         0.001624      0.013757      0.020331
      8.18710      2.22546     12.05558        -0.349506      0.171774     -0.016296
     -1.19053      2.08217     18.95879        -0.003944     -0.000732      0.022078
      0.03186      5.52093      6.80640        -0.005768      0.011000      0.006828
      0.00775      5.49431     13.82575         0.046148     -0.032506      0.053495
      0.01840      5.52250     20.68081         0.000599     -0.001012      0.019795
      4.76843      2.84763      6.79225        -0.018388      0.009104      0.011737
      4.75574      2.77174     13.76927        -0.041187      0.023931     -0.022668
      4.77469      2.78100     20.65656        -0.000292      0.002896      0.010308
      4.80197      2.76300      3.37700        -0.002693     -0.000442      0.022988
      4.79121      2.70970     10.27570        -0.042117      0.057416     -0.072627
      4.78732      2.75642     17.24464        -0.005295      0.004976      0.014151
      0.00236      5.56277      3.35164         0.002802      0.001355      0.012213
     -0.00245      5.56570     10.29674         0.012482      0.039055     -0.081305
     -0.00848      5.52438     17.22897         0.003175      0.003863      0.017301
      3.68851      0.27325      1.65481        -0.006777     -0.028916      0.058017
      3.59788      0.26562      8.57553         0.041236      0.039847     -0.105831
      3.66040      0.24868     15.48255         0.041966     -0.062524      0.070277
      1.11759      8.05561      5.13618         0.034981     -0.051997      0.130297
      1.10302      8.00990     12.06669         0.154736      0.307417     -0.401617
      1.10967      8.03189     18.95077        -0.032402      0.025568      0.075142
      7.51579      3.06937      1.66817         0.019217      0.003013      0.061856
      7.53860      3.03404      8.60195        -0.191309     -0.058542     -0.034624
      7.49637      3.05353     15.49632         0.036287      0.032668      0.051932
     -2.68296      5.22204      5.08646         0.004889      0.076181      0.164872
     -2.73965      5.23213     12.03560        -0.318390     -0.123679     -0.455842
     -2.71532      5.22556     18.94397        -0.014375     -0.037137      0.074614
      3.16967      4.98438      1.66728        -0.011968      0.027922      0.067549
      3.17942      5.03225      8.56981         0.110717     -0.232277     -0.189020
      3.15673      4.96240     15.50360        -0.037643      0.032792      0.050216
      1.63538      3.32764      5.12549        -0.028575      0.000294      0.048074
      1.60355      3.27069     12.04659         0.356873     -0.101764     -0.081611
      1.62447      3.31553     18.94447         0.039902      0.016719      0.081406
     -4.75830      8.25913      6.32586        -0.013769     -0.022708      0.106014
      0.08112      0.17621     13.08021         0.247759      0.456270      0.025979
      0.00820      0.01002     20.14962        -0.000561     -0.001745     -0.023886
      0.01384      0.00960      2.88648        -0.001635     -0.002164     -0.026389
      0.31940      0.62114     11.47683        -0.361672     -0.416747      0.125022
      4.77024      8.26787     16.70203         0.004806      0.005825      0.033366
      4.32987      7.18403      9.57845         0.172137      0.621149      0.056580
 -----------------------------------------------------------------------------------
    total drift:                                0.002905      0.006052     -0.002832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.82127197 eV

  energy  without entropy=     -940.82127197  energy(sigma->0) =     -940.82127197
 
 d Force = 0.1422455E+00[ 0.989E-01, 0.186E+00]  d Energy = 0.1422419E+00 0.361E-05
 d Force = 0.3758804E+01[ 0.341E+01, 0.411E+01]  d Ewald  = 0.3758178E+01 0.625E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.18900     -3.49373     -0.13410
     -3.49374    -50.86774     -0.33373
     -0.13410     -0.33373    -51.12284
  FORCES: max atom, RMS     0.647039    0.181492
  FORCE total and by dimension    2.093071    0.621149
  Stress total and by dimension   86.878783   51.122845
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.211E+00   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5699
 eigenvalue spectrum of G is  6.7447  0.3555  0.6095


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61461.52 KBytes
  max/ min on nodes  :       5756.03       4785.66

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   16.47: real time   16.54


----------------------------------------- Iteration    7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4596378E-01  (-0.2849254E+01)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8923830 magnetization 

 Broyden mixing:
  rms(total) = 0.17596E+00    rms(broyden)= 0.17563E+00
  rms(prec ) = 0.17931E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17318.67604455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73959552
  PAW double counting   =    101737.86182722  -101734.21204490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.44680449
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.86723497 eV

  energy without entropy =     -940.86723497  energy(sigma->0) =     -940.86723497


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8497322E-01  (-0.1068800E+00)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8900245 magnetization 

 Broyden mixing:
  rms(total) = 0.68290E-01    rms(broyden)= 0.68161E-01
  rms(prec ) = 0.71146E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0603
  1.0603

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17318.38773474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.71613736
  PAW double counting   =    101773.51312311  -101769.92838491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.73158525
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.95220819 eV

  energy without entropy =     -940.95220819  energy(sigma->0) =     -940.95220819


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5127
 total energy-change (2. order) : 0.8372010E-02  (-0.3350792E-02)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8849423 magnetization 

 Broyden mixing:
  rms(total) = 0.39036E-01    rms(broyden)= 0.39013E-01
  rms(prec ) = 0.40774E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5969
  1.0216  2.1722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.06828837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76101106
  PAW double counting   =    101769.69393605  -101766.12614123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.07058994
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94383618 eV

  energy without entropy =     -940.94383618  energy(sigma->0) =     -940.94383618


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4592
 total energy-change (2. order) : 0.1586734E-02  (-0.1764438E-02)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8783591 magnetization 

 Broyden mixing:
  rms(total) = 0.12478E-01    rms(broyden)= 0.12462E-01
  rms(prec ) = 0.13254E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3838
  2.2015  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.46332372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78620403
  PAW double counting   =    101760.07742168  -101756.50528907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.70349860
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94224944 eV

  energy without entropy =     -940.94224944  energy(sigma->0) =     -940.94224944


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.58

 eigenvalue-minimisations  :  6698
 total energy-change (2. order) : 0.4179375E-03  (-0.1690444E-03)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8770715 magnetization 

 Broyden mixing:
  rms(total) = 0.54473E-02    rms(broyden)= 0.54444E-02
  rms(prec ) = 0.57274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4078
  2.4350  1.1183  1.1183  0.9595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.33238311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77605035
  PAW double counting   =    101758.95631016  -101755.36500019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84304496
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94183151 eV

  energy without entropy =     -940.94183151  energy(sigma->0) =     -940.94183151


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.23: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  7097
 total energy-change (2. order) :-0.2497448E-04  (-0.5911831E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8769250 magnetization 

 Broyden mixing:
  rms(total) = 0.24658E-02    rms(broyden)= 0.24632E-02
  rms(prec ) = 0.26219E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4663
  2.5691  1.0963  1.0963  1.2850  1.2850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.32606343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77450166
  PAW double counting   =    101757.52313804  -101753.90472756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.87494143
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94185648 eV

  energy without entropy =     -940.94185648  energy(sigma->0) =     -940.94185648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  6876
 total energy-change (2. order) :-0.1456005E-04  (-0.2303552E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8762683 magnetization 

 Broyden mixing:
  rms(total) = 0.15695E-02    rms(broyden)= 0.15688E-02
  rms(prec ) = 0.16774E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4542
  2.7534  2.0032  1.0010  1.0010  1.0120  0.9547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.38125295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77806610
  PAW double counting   =    101757.04587840  -101753.41371666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83708218
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94187104 eV

  energy without entropy =     -940.94187104  energy(sigma->0) =     -940.94187104


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.11: real time    0.11
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.70

 eigenvalue-minimisations  :  6498
 total energy-change (2. order) :-0.3275491E-05  (-0.8234505E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8762431 magnetization 

 Broyden mixing:
  rms(total) = 0.37955E-03    rms(broyden)= 0.37889E-03
  rms(prec ) = 0.41143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4607
  2.7535  2.0963  1.2638  1.0803  1.0803  0.9753  0.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.38078387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77772639
  PAW double counting   =    101756.78828449  -101753.14593780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84739978
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94187432 eV

  energy without entropy =     -940.94187432  energy(sigma->0) =     -940.94187432


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(   9)  ---------------------------------------


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.27: real time    0.27
  RMM-DIIS:  cpu time    0.95: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.49

 eigenvalue-minimisations  :  4931
 total energy-change (2. order) :-0.3002511E-05  (-0.3061047E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8763422 magnetization 

 Broyden mixing:
  rms(total) = 0.32859E-03    rms(broyden)= 0.32824E-03
  rms(prec ) = 0.35596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5226
  3.1216  2.1142  2.1142  1.0000  1.0000  1.0449  0.8931  0.8931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.37701139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77741276
  PAW double counting   =    101756.71827797  -101753.07383177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85296112
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94187732 eV

  energy without entropy =     -940.94187732  energy(sigma->0) =     -940.94187732


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.28: real time    0.29
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.38

 eigenvalue-minimisations  :  4399
 total energy-change (2. order) :-0.9446667E-06  (-0.1215698E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8762588 magnetization 

 Broyden mixing:
  rms(total) = 0.94390E-04    rms(broyden)= 0.94273E-04
  rms(prec ) = 0.10289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4713
  3.1717  2.3124  1.9585  1.0065  1.0065  0.9765  0.9765  0.9165  0.9165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.38444832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77793116
  PAW double counting   =    101756.69365465  -101753.04810687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84714513
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94187826 eV

  energy without entropy =     -940.94187826  energy(sigma->0) =     -940.94187826


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    7(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.15

 eigenvalue-minimisations  :  3522
 total energy-change (2. order) :-0.3784517E-06  (-0.5240667E-06)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8762588 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49536.20216424
  -Hartree energ DENC   =    -17319.38336485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77787150
  PAW double counting   =    101756.71391729  -101753.06851339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84802544
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.94187864 eV

  energy without entropy =     -940.94187864  energy(sigma->0) =     -940.94187864


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2542       2 -71.5830       3 -71.6404       4 -71.2849       5 -71.8084
       6 -71.2490       7 -71.2364       8 -71.5454       9 -71.6800      10 -71.3526
      11 -71.7378      12 -71.2525      13 -71.2576      14 -71.5273      15 -71.6252
      16 -71.3204      17 -71.8095      18 -71.2395      19 -71.2933      20 -71.7328
      21 -71.3533      22 -71.2067      23 -71.6709      24 -71.4566      25 -71.3288
      26 -71.7145      27 -71.3501      28 -71.1929      29 -71.7011      30 -71.4757
      31 -71.2947      32 -71.8974      33 -71.3573      34 -71.2045      35 -71.6990
      36 -71.4667      37 -71.4553      38 -71.7939      39 -71.7876      40 -71.5598
      41 -72.0880      42 -71.5344      43 -71.4625      44 -71.7604      45 -71.7816
      46 -71.5674      47 -72.0464      48 -71.5355      49 -71.4682      50 -71.8105
      51 -71.7639      52 -71.5295      53 -72.1565      54 -71.5327      55 -71.4331
      56 -71.7993      57 -71.7374      58 -71.5212      59 -72.1236      60 -71.5094
      61 -71.4204      62 -71.8098      63 -71.7521      64 -71.5254      65 -72.0504
      66 -71.5092      67 -71.4322      68 -71.8530      69 -71.7435      70 -71.5267
      71 -72.0691      72 -71.5087      73 -70.9042      74 -70.5680      75 -71.2030
      76 -71.0440      77 -74.8911      78 -70.9705      79 -44.3254      80 -44.9790
      81 -44.5799      82 -44.4102      83 -45.1006      84 -44.3857      85 -44.3159
      86 -44.5339      87 -44.5973      88 -44.4335      89 -45.0935      90 -44.3874
      91 -44.3057      92 -44.7050      93 -44.5950      94 -44.4352      95 -45.1341
      96 -44.3824      97 -44.8716      98 -44.9783      99 -44.6640     100 -44.6948
     101 -45.0106     102 -44.5630     103 -44.6890     104 -45.1149     105 -44.8273
     106 -44.5628     107 -45.0525     108 -44.7273     109 -86.2752     110 -86.6548
     111 -86.5881     112 -86.3434     113 -86.8721     114 -86.3463     115 -86.2652
     116 -86.6453     117 -86.6061     118 -86.3713     119 -86.8227     120 -86.3461
     121 -86.2752     122 -86.6483     123 -86.5892     124 -86.3658     125 -86.8831
     126 -86.3456     127 -35.7559     128 -38.4734     129 -35.6952     130 -35.6451
     131 -38.5214     132 -35.8775     133 -35.1031
 
 
 
 E-fermi :   2.3053     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2814      2.00000
      2     -36.2443      2.00000
      3     -36.2303      2.00000
      4     -36.2253      2.00000
      5     -36.1671      2.00000
      6     -36.1302      2.00000
      7     -36.1019      2.00000
      8     -36.0847      2.00000
      9     -35.9767      2.00000
     10     -35.9373      2.00000
     11     -35.8472      2.00000
     12     -35.8277      2.00000
     13     -35.8250      2.00000
     14     -35.7952      2.00000
     15     -35.7746      2.00000
     16     -35.7246      2.00000
     17     -35.7207      2.00000
     18     -35.7089      2.00000
     19     -35.6845      2.00000
     20     -35.6827      2.00000
     21     -35.6611      2.00000
     22     -35.5578      2.00000
     23     -35.5557      2.00000
     24     -35.5347      2.00000
     25     -35.5126      2.00000
     26     -35.5102      2.00000
     27     -35.5069      2.00000
     28     -35.4484      2.00000
     29     -35.4398      2.00000
     30     -35.4308      2.00000
     31     -19.6198      2.00000
     32     -18.6395      2.00000
     33     -18.5646      2.00000
     34     -18.5265      2.00000
     35     -18.3553      2.00000
     36     -18.3419      2.00000
     37     -18.3057      2.00000
     38     -18.2972      2.00000
     39     -18.2481      2.00000
     40     -18.2314      2.00000
     41     -18.1003      2.00000
     42     -18.0796      2.00000
     43     -18.0452      2.00000
     44     -18.0319      2.00000
     45     -18.0196      2.00000
     46     -18.0099      2.00000
     47     -17.9667      2.00000
     48     -17.8881      2.00000
     49     -17.8821      2.00000
     50     -17.6930      2.00000
     51     -17.6235      2.00000
     52     -17.5499      2.00000
     53     -17.4941      2.00000
     54     -17.4790      2.00000
     55     -17.4358      2.00000
     56     -17.4029      2.00000
     57     -17.3968      2.00000
     58     -17.3887      2.00000
     59     -17.3613      2.00000
     60     -17.3564      2.00000
     61     -17.2977      2.00000
     62     -17.2953      2.00000
     63     -17.2886      2.00000
     64     -17.2822      2.00000
     65     -17.2708      2.00000
     66     -17.2466      2.00000
     67     -17.2058      2.00000
     68     -17.1949      2.00000
     69     -17.1849      2.00000
     70     -17.1671      2.00000
     71     -17.1649      2.00000
     72     -17.1385      2.00000
     73     -17.1331      2.00000
     74     -17.1219      2.00000
     75     -17.0953      2.00000
     76     -17.0866      2.00000
     77     -17.0719      2.00000
     78     -17.0676      2.00000
     79     -17.0549      2.00000
     80     -17.0527      2.00000
     81     -17.0411      2.00000
     82     -17.0257      2.00000
     83     -17.0156      2.00000
     84     -17.0003      2.00000
     85     -16.9844      2.00000
     86     -16.9739      2.00000
     87     -16.9691      2.00000
     88     -16.9575      2.00000
     89     -16.9554      2.00000
     90     -16.9526      2.00000
     91     -16.9342      2.00000
     92     -16.9189      2.00000
     93     -16.9082      2.00000
     94     -16.9027      2.00000
     95     -16.8836      2.00000
     96     -16.8812      2.00000
     97     -16.8749      2.00000
     98     -16.8743      2.00000
     99     -16.8545      2.00000
    100     -16.8392      2.00000
    101     -16.8350      2.00000
    102     -16.8311      2.00000
    103     -16.8221      2.00000
    104     -16.8018      2.00000
    105     -16.7944      2.00000
    106     -16.7763      2.00000
    107     -16.7726      2.00000
    108     -16.7662      2.00000
    109     -16.7619      2.00000
    110     -16.7591      2.00000
    111     -16.7361      2.00000
    112     -16.7080      2.00000
    113     -16.7020      2.00000
    114     -16.6990      2.00000
    115     -16.6962      2.00000
    116     -16.6852      2.00000
    117     -16.6771      2.00000
    118     -16.6706      2.00000
    119     -16.6655      2.00000
    120     -16.6623      2.00000
    121     -16.6458      2.00000
    122     -16.6408      2.00000
    123     -16.6039      2.00000
    124     -16.6025      2.00000
    125     -16.5835      2.00000
    126     -16.5769      2.00000
    127     -16.5647      2.00000
    128     -16.5645      2.00000
    129     -16.5493      2.00000
    130     -16.5469      2.00000
    131     -16.5463      2.00000
    132     -16.4800      2.00000
    133     -16.4717      2.00000
    134     -16.4504      2.00000
    135     -16.4354      2.00000
    136     -16.4332      2.00000
    137     -16.4058      2.00000
    138     -16.3529      2.00000
    139     -16.3467      2.00000
    140     -15.7697      2.00000
    141     -15.7207      2.00000
    142     -15.7080      2.00000
    143     -15.5740      2.00000
    144     -15.5284      2.00000
    145     -15.4865      2.00000
    146     -15.4472      2.00000
    147     -15.4389      2.00000
    148     -15.4218      2.00000
    149     -15.4015      2.00000
    150     -15.3892      2.00000
    151     -15.3766      2.00000
    152     -15.3612      2.00000
    153     -15.3545      2.00000
    154     -15.3514      2.00000
    155     -15.3308      2.00000
    156     -15.3151      2.00000
    157     -15.2895      2.00000
    158     -15.2470      2.00000
    159     -15.2402      2.00000
    160     -15.2240      2.00000
    161     -15.1982      2.00000
    162     -15.1970      2.00000
    163     -15.1916      2.00000
    164     -15.1745      2.00000
    165     -15.1664      2.00000
    166     -15.1608      2.00000
    167     -15.1472      2.00000
    168     -15.1441      2.00000
    169     -15.1353      2.00000
    170     -15.1058      2.00000
    171     -15.1017      2.00000
    172     -15.0718      2.00000
    173     -15.0641      2.00000
    174     -15.0592      2.00000
    175     -15.0146      2.00000
    176     -14.9873      2.00000
    177     -14.9741      2.00000
    178     -14.9666      2.00000
    179     -14.9577      2.00000
    180     -14.9549      2.00000
    181     -14.9405      2.00000
    182     -14.9366      2.00000
    183     -14.9326      2.00000
    184     -14.9229      2.00000
    185     -14.8922      2.00000
    186     -14.8571      2.00000
    187     -14.8519      2.00000
    188     -14.8377      2.00000
    189     -14.8348      2.00000
    190     -14.8264      2.00000
    191     -14.7615      2.00000
    192     -14.7566      2.00000
    193     -14.7557      2.00000
    194     -14.7454      2.00000
    195     -14.5903      2.00000
    196     -14.5461      2.00000
    197     -14.4604      2.00000
    198     -14.1251      2.00000
    199      -7.7040      2.00000
    200      -5.5002      2.00000
    201      -5.2336      2.00000
    202      -5.1962      2.00000
    203      -5.1774      2.00000
    204      -5.1181      2.00000
    205      -5.0090      2.00000
    206      -4.9883      2.00000
    207      -4.9483      2.00000
    208      -4.9361      2.00000
    209      -4.9324      2.00000
    210      -4.8178      2.00000
    211      -4.7375      2.00000
    212      -4.7284      2.00000
    213      -4.6810      2.00000
    214      -4.6705      2.00000
    215      -4.6476      2.00000
    216      -4.5946      2.00000
    217      -4.5884      2.00000
    218      -3.6816      2.00000
    219      -3.3472      2.00000
    220      -3.3087      2.00000
    221      -3.2692      2.00000
    222      -3.1610      2.00000
    223      -3.1183      2.00000
    224      -3.0817      2.00000
    225      -3.0741      2.00000
    226      -3.0642      2.00000
    227      -3.0463      2.00000
    228      -2.9952      2.00000
    229      -2.9597      2.00000
    230      -2.9340      2.00000
    231      -2.9204      2.00000
    232      -2.8705      2.00000
    233      -2.8543      2.00000
    234      -2.8488      2.00000
    235      -2.8361      2.00000
    236      -2.8209      2.00000
    237      -2.8127      2.00000
    238      -2.8087      2.00000
    239      -2.7904      2.00000
    240      -2.7847      2.00000
    241      -2.7589      2.00000
    242      -2.7568      2.00000
    243      -2.7436      2.00000
    244      -2.7246      2.00000
    245      -2.6885      2.00000
    246      -2.6671      2.00000
    247      -2.6650      2.00000
    248      -2.6390      2.00000
    249      -2.6300      2.00000
    250      -2.6138      2.00000
    251      -2.6036      2.00000
    252      -2.5901      2.00000
    253      -2.5726      2.00000
    254      -2.5415      2.00000
    255      -2.5371      2.00000
    256      -2.5264      2.00000
    257      -2.4686      2.00000
    258      -2.4636      2.00000
    259      -2.4568      2.00000
    260      -2.4385      2.00000
    261      -2.3662      2.00000
    262      -2.3558      2.00000
    263      -2.3492      2.00000
    264      -2.3472      2.00000
    265      -2.3367      2.00000
    266      -2.3041      2.00000
    267      -2.2962      2.00000
    268      -2.2848      2.00000
    269      -2.2220      2.00000
    270      -2.2000      2.00000
    271      -2.1948      2.00000
    272      -2.1746      2.00000
    273      -2.1692      2.00000
    274      -2.1434      2.00000
    275      -2.0454      2.00000
    276      -1.9949      2.00000
    277      -1.8986      2.00000
    278      -1.6652      2.00000
    279      -1.3543      2.00000
    280      -1.2711      2.00000
    281      -1.0880      2.00000
    282      -1.0647      2.00000
    283      -1.0413      2.00000
    284      -1.0157      2.00000
    285      -0.9145      2.00000
    286      -0.9018      2.00000
    287      -0.8912      2.00000
    288      -0.8597      2.00000
    289      -0.8378      2.00000
    290      -0.8187      2.00000
    291      -0.7608      2.00000
    292      -0.7466      2.00000
    293      -0.7385      2.00000
    294      -0.7156      2.00000
    295      -0.6944      2.00000
    296      -0.6702      2.00000
    297      -0.6648      2.00000
    298      -0.6342      2.00000
    299      -0.5981      2.00000
    300      -0.5926      2.00000
    301      -0.5900      2.00000
    302      -0.5724      2.00000
    303      -0.5305      2.00000
    304      -0.5248      2.00000
    305      -0.5206      2.00000
    306      -0.4989      2.00000
    307      -0.4578      2.00000
    308      -0.4428      2.00000
    309      -0.4346      2.00000
    310      -0.4155      2.00000
    311      -0.4038      2.00000
    312      -0.4014      2.00000
    313      -0.3850      2.00000
    314      -0.3830      2.00000
    315      -0.3575      2.00000
    316      -0.3157      2.00000
    317      -0.3096      2.00000
    318      -0.2972      2.00000
    319      -0.2795      2.00000
    320      -0.2703      2.00000
    321      -0.2479      2.00000
    322      -0.2379      2.00000
    323      -0.2358      2.00000
    324      -0.2158      2.00000
    325      -0.1759      2.00000
    326      -0.1722      2.00000
    327      -0.1343      2.00000
    328      -0.1261      2.00000
    329      -0.1143      2.00000
    330      -0.1017      2.00000
    331      -0.0998      2.00000
    332      -0.0892      2.00000
    333      -0.0612      2.00000
    334      -0.0450      2.00000
    335      -0.0366      2.00000
    336      -0.0029      2.00000
    337       0.0080      2.00000
    338       0.0359      2.00000
    339       0.0823      2.00000
    340       0.0988      2.00000
    341       0.1255      2.00000
    342       0.1271      2.00000
    343       0.1426      2.00000
    344       0.1486      2.00000
    345       0.1857      2.00000
    346       0.2097      2.00000
    347       0.2245      2.00000
    348       0.2417      2.00000
    349       0.2657      2.00000
    350       0.2670      2.00000
    351       0.2831      2.00000
    352       0.2951      2.00000
    353       0.3026      2.00000
    354       0.3100      2.00000
    355       0.3678      2.00000
    356       0.3695      2.00000
    357       0.4046      2.00000
    358       0.4150      2.00000
    359       0.4277      2.00000
    360       0.4346      2.00000
    361       0.4498      2.00000
    362       0.4540      2.00000
    363       0.5258      2.00000
    364       0.5321      2.00000
    365       0.5684      2.00000
    366       0.6457      2.00000
    367       0.6504      2.00000
    368       0.7736      2.00000
    369       0.7994      2.00000
    370       0.8867      2.00000
    371       0.8928      2.00000
    372       0.9218      2.00000
    373       0.9628      2.00000
    374       1.0097      2.00000
    375       1.0186      2.00000
    376       1.0285      2.00000
    377       1.0476      2.00000
    378       1.0679      2.00000
    379       1.0861      2.00000
    380       1.0914      2.00000
    381       1.1183      2.00000
    382       1.1381      2.00000
    383       1.1436      2.00000
    384       1.1538      2.00000
    385       1.1928      2.00000
    386       1.1965      2.00000
    387       1.2182      2.00000
    388       1.2219      2.00000
    389       1.2463      2.00000
    390       1.2559      2.00000
    391       1.2695      2.00000
    392       1.2739      2.00000
    393       1.2822      2.00000
    394       1.3146      2.00000
    395       1.3246      2.00000
    396       1.3485      2.00000
    397       1.3748      2.00000
    398       1.4086      2.00000
    399       1.4378      2.00000
    400       1.4429      2.00000
    401       1.4498      2.00000
    402       1.4633      2.00000
    403       1.4672      2.00000
    404       1.4791      2.00000
    405       1.4976      2.00000
    406       1.4994      2.00000
    407       1.5141      2.00000
    408       1.5565      2.00000
    409       1.5650      2.00000
    410       1.5813      2.00000
    411       1.5903      2.00000
    412       1.5971      2.00000
    413       1.5993      2.00000
    414       1.6471      2.00000
    415       1.6544      2.00000
    416       1.6722      2.00000
    417       1.7063      2.00000
    418       1.7376      2.00000
    419       1.7513      2.00000
    420       1.7735      2.00000
    421       1.7859      2.00000
    422       1.8158      2.00000
    423       1.8207      2.00000
    424       1.8276      2.00000
    425       1.8824      2.00000
    426       1.9082      2.00000
    427       1.9139      2.00000
    428       1.9205      2.00000
    429       1.9787      2.00000
    430       1.9888      2.00000
    431       1.9936      2.00000
    432       2.0067      2.00000
    433       6.6625      0.00000
    434       7.4889      0.00000
    435       7.6728      0.00000
    436       8.0090      0.00000
    437       8.0722      0.00000
    438       8.1261      0.00000
    439       8.1507      0.00000
    440       8.3514      0.00000
    441       8.4297      0.00000
    442       8.5033      0.00000
    443       8.5373      0.00000
    444       8.5596      0.00000
    445       8.5659      0.00000
    446       8.5724      0.00000
    447       8.5759      0.00000
    448       8.6235      0.00000
    449       8.6657      0.00000
    450       8.7017      0.00000
    451       8.7116      0.00000
    452       8.7296      0.00000
    453       8.7593      0.00000
    454       8.7659      0.00000
    455       8.8349      0.00000
    456       8.8466      0.00000
    457       8.8890      0.00000
    458       8.9145      0.00000
    459       8.9307      0.00000
    460       8.9351      0.00000
    461       8.9374      0.00000
    462       8.9418      0.00000
    463       8.9652      0.00000
    464       8.9749      0.00000
    465       8.9840      0.00000
    466       9.0020      0.00000
    467       9.0288      0.00000
    468       9.0366      0.00000
    469       9.0504      0.00000
    470       9.1263      0.00000
    471       9.1402      0.00000
    472       9.1461      0.00000
    473       9.1973      0.00000
    474       9.2056      0.00000
    475       9.2147      0.00000
    476       9.2422      0.00000
    477       9.2457      0.00000
    478       9.2608      0.00000
    479       9.2804      0.00000
    480       9.2850      0.00000
    481       9.3007      0.00000
    482       9.3137      0.00000
    483       9.3159      0.00000
    484       9.3514      0.00000
    485       9.3612      0.00000
    486       9.3846      0.00000
    487       9.4139      0.00000
    488       9.4388      0.00000
    489       9.4407      0.00000
    490       9.4513      0.00000
    491       9.4729      0.00000
    492       9.4773      0.00000
    493       9.4873      0.00000
    494       9.4988      0.00000
    495       9.5074      0.00000
    496       9.5203      0.00000
    497       9.5234      0.00000
    498       9.5463      0.00000
    499       9.5738      0.00000
    500       9.5902      0.00000
    501       9.6133      0.00000
    502       9.6150      0.00000
    503       9.6334      0.00000
    504       9.6340      0.00000
    505       9.6493      0.00000
    506       9.6619      0.00000
    507       9.6826      0.00000
    508       9.6868      0.00000
    509       9.7140      0.00000
    510       9.7344      0.00000
    511       9.7508      0.00000
    512       9.7662      0.00000
    513       9.7703      0.00000
    514       9.7832      0.00000
    515       9.7957      0.00000
    516       9.8259      0.00000
    517       9.8401      0.00000
    518       9.8500      0.00000
    519       9.8591      0.00000
    520       9.8764      0.00000
    521       9.8907      0.00000
    522       9.9081      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2814      2.00000
      2     -36.2443      2.00000
      3     -36.2303      2.00000
      4     -36.2252      2.00000
      5     -36.1671      2.00000
      6     -36.1302      2.00000
      7     -36.1019      2.00000
      8     -36.0847      2.00000
      9     -35.9767      2.00000
     10     -35.9373      2.00000
     11     -35.8472      2.00000
     12     -35.8277      2.00000
     13     -35.8250      2.00000
     14     -35.7952      2.00000
     15     -35.7746      2.00000
     16     -35.7246      2.00000
     17     -35.7207      2.00000
     18     -35.7089      2.00000
     19     -35.6845      2.00000
     20     -35.6827      2.00000
     21     -35.6611      2.00000
     22     -35.5578      2.00000
     23     -35.5557      2.00000
     24     -35.5347      2.00000
     25     -35.5127      2.00000
     26     -35.5102      2.00000
     27     -35.5069      2.00000
     28     -35.4484      2.00000
     29     -35.4398      2.00000
     30     -35.4308      2.00000
     31     -19.6240      2.00000
     32     -18.6639      2.00000
     33     -18.5325      2.00000
     34     -18.4983      2.00000
     35     -18.3966      2.00000
     36     -18.3367      2.00000
     37     -18.3207      2.00000
     38     -18.2701      2.00000
     39     -18.2570      2.00000
     40     -18.2005      2.00000
     41     -18.1121      2.00000
     42     -18.1018      2.00000
     43     -18.0540      2.00000
     44     -18.0364      2.00000
     45     -18.0138      2.00000
     46     -17.9961      2.00000
     47     -17.9755      2.00000
     48     -17.9060      2.00000
     49     -17.8560      2.00000
     50     -17.6595      2.00000
     51     -17.6075      2.00000
     52     -17.5742      2.00000
     53     -17.4849      2.00000
     54     -17.4761      2.00000
     55     -17.4432      2.00000
     56     -17.4294      2.00000
     57     -17.3972      2.00000
     58     -17.3823      2.00000
     59     -17.3620      2.00000
     60     -17.3326      2.00000
     61     -17.3105      2.00000
     62     -17.3025      2.00000
     63     -17.2855      2.00000
     64     -17.2635      2.00000
     65     -17.2391      2.00000
     66     -17.2317      2.00000
     67     -17.2118      2.00000
     68     -17.2045      2.00000
     69     -17.1929      2.00000
     70     -17.1839      2.00000
     71     -17.1726      2.00000
     72     -17.1490      2.00000
     73     -17.1288      2.00000
     74     -17.1245      2.00000
     75     -17.1060      2.00000
     76     -17.0991      2.00000
     77     -17.0800      2.00000
     78     -17.0704      2.00000
     79     -17.0556      2.00000
     80     -17.0463      2.00000
     81     -17.0368      2.00000
     82     -17.0294      2.00000
     83     -17.0188      2.00000
     84     -17.0127      2.00000
     85     -16.9959      2.00000
     86     -16.9792      2.00000
     87     -16.9739      2.00000
     88     -16.9611      2.00000
     89     -16.9531      2.00000
     90     -16.9496      2.00000
     91     -16.9313      2.00000
     92     -16.9241      2.00000
     93     -16.9075      2.00000
     94     -16.8989      2.00000
     95     -16.8909      2.00000
     96     -16.8825      2.00000
     97     -16.8743      2.00000
     98     -16.8607      2.00000
     99     -16.8478      2.00000
    100     -16.8425      2.00000
    101     -16.8279      2.00000
    102     -16.8208      2.00000
    103     -16.8163      2.00000
    104     -16.8039      2.00000
    105     -16.7877      2.00000
    106     -16.7756      2.00000
    107     -16.7695      2.00000
    108     -16.7652      2.00000
    109     -16.7633      2.00000
    110     -16.7486      2.00000
    111     -16.7346      2.00000
    112     -16.7223      2.00000
    113     -16.7123      2.00000
    114     -16.7101      2.00000
    115     -16.7032      2.00000
    116     -16.7020      2.00000
    117     -16.6807      2.00000
    118     -16.6710      2.00000
    119     -16.6634      2.00000
    120     -16.6454      2.00000
    121     -16.6374      2.00000
    122     -16.6220      2.00000
    123     -16.6030      2.00000
    124     -16.5949      2.00000
    125     -16.5883      2.00000
    126     -16.5819      2.00000
    127     -16.5753      2.00000
    128     -16.5607      2.00000
    129     -16.5503      2.00000
    130     -16.5493      2.00000
    131     -16.5367      2.00000
    132     -16.4990      2.00000
    133     -16.4753      2.00000
    134     -16.4434      2.00000
    135     -16.4385      2.00000
    136     -16.4114      2.00000
    137     -16.4023      2.00000
    138     -16.3676      2.00000
    139     -16.3444      2.00000
    140     -15.7784      2.00000
    141     -15.7239      2.00000
    142     -15.6681      2.00000
    143     -15.5797      2.00000
    144     -15.5235      2.00000
    145     -15.4812      2.00000
    146     -15.4625      2.00000
    147     -15.4437      2.00000
    148     -15.4357      2.00000
    149     -15.4123      2.00000
    150     -15.3944      2.00000
    151     -15.3769      2.00000
    152     -15.3650      2.00000
    153     -15.3452      2.00000
    154     -15.3346      2.00000
    155     -15.3214      2.00000
    156     -15.3152      2.00000
    157     -15.2883      2.00000
    158     -15.2524      2.00000
    159     -15.2358      2.00000
    160     -15.2251      2.00000
    161     -15.2155      2.00000
    162     -15.2013      2.00000
    163     -15.1955      2.00000
    164     -15.1873      2.00000
    165     -15.1746      2.00000
    166     -15.1668      2.00000
    167     -15.1509      2.00000
    168     -15.1445      2.00000
    169     -15.1196      2.00000
    170     -15.1037      2.00000
    171     -15.0939      2.00000
    172     -15.0741      2.00000
    173     -15.0668      2.00000
    174     -15.0476      2.00000
    175     -15.0302      2.00000
    176     -15.0143      2.00000
    177     -15.0067      2.00000
    178     -14.9898      2.00000
    179     -14.9779      2.00000
    180     -14.9588      2.00000
    181     -14.9314      2.00000
    182     -14.9201      2.00000
    183     -14.9139      2.00000
    184     -14.8955      2.00000
    185     -14.8834      2.00000
    186     -14.8664      2.00000
    187     -14.8536      2.00000
    188     -14.8426      2.00000
    189     -14.8230      2.00000
    190     -14.8021      2.00000
    191     -14.7654      2.00000
    192     -14.7580      2.00000
    193     -14.7437      2.00000
    194     -14.7299      2.00000
    195     -14.5774      2.00000
    196     -14.5348      2.00000
    197     -14.4644      2.00000
    198     -14.1179      2.00000
    199      -7.7052      2.00000
    200      -5.4120      2.00000
    201      -5.2892      2.00000
    202      -5.2202      2.00000
    203      -5.1233      2.00000
    204      -5.0757      2.00000
    205      -5.0059      2.00000
    206      -4.9986      2.00000
    207      -4.9761      2.00000
    208      -4.9430      2.00000
    209      -4.8865      2.00000
    210      -4.8045      2.00000
    211      -4.7967      2.00000
    212      -4.7452      2.00000
    213      -4.7051      2.00000
    214      -4.6798      2.00000
    215      -4.6610      2.00000
    216      -4.6050      2.00000
    217      -4.5386      2.00000
    218      -3.7971      2.00000
    219      -3.4461      2.00000
    220      -3.3901      2.00000
    221      -3.2866      2.00000
    222      -3.2306      2.00000
    223      -3.1423      2.00000
    224      -3.1239      2.00000
    225      -3.0990      2.00000
    226      -3.0803      2.00000
    227      -3.0636      2.00000
    228      -3.0197      2.00000
    229      -3.0036      2.00000
    230      -2.9673      2.00000
    231      -2.9650      2.00000
    232      -2.9480      2.00000
    233      -2.9319      2.00000
    234      -2.9051      2.00000
    235      -2.8651      2.00000
    236      -2.8057      2.00000
    237      -2.7917      2.00000
    238      -2.7807      2.00000
    239      -2.7604      2.00000
    240      -2.7503      2.00000
    241      -2.7451      2.00000
    242      -2.7293      2.00000
    243      -2.7194      2.00000
    244      -2.7057      2.00000
    245      -2.6876      2.00000
    246      -2.6744      2.00000
    247      -2.6549      2.00000
    248      -2.6389      2.00000
    249      -2.6313      2.00000
    250      -2.5963      2.00000
    251      -2.5897      2.00000
    252      -2.5774      2.00000
    253      -2.5552      2.00000
    254      -2.5407      2.00000
    255      -2.5154      2.00000
    256      -2.4971      2.00000
    257      -2.4916      2.00000
    258      -2.4577      2.00000
    259      -2.4485      2.00000
    260      -2.4068      2.00000
    261      -2.3790      2.00000
    262      -2.3734      2.00000
    263      -2.3431      2.00000
    264      -2.3363      2.00000
    265      -2.2838      2.00000
    266      -2.2682      2.00000
    267      -2.2301      2.00000
    268      -2.2252      2.00000
    269      -2.1902      2.00000
    270      -2.1777      2.00000
    271      -2.1495      2.00000
    272      -2.1235      2.00000
    273      -2.0915      2.00000
    274      -2.0621      2.00000
    275      -2.0330      2.00000
    276      -1.9880      2.00000
    277      -1.8574      2.00000
    278      -1.6609      2.00000
    279      -1.2102      2.00000
    280      -1.1731      2.00000
    281      -1.0835      2.00000
    282      -1.0604      2.00000
    283      -0.9858      2.00000
    284      -0.9619      2.00000
    285      -0.9448      2.00000
    286      -0.8731      2.00000
    287      -0.8505      2.00000
    288      -0.8296      2.00000
    289      -0.7973      2.00000
    290      -0.7802      2.00000
    291      -0.7537      2.00000
    292      -0.7361      2.00000
    293      -0.7263      2.00000
    294      -0.7090      2.00000
    295      -0.6926      2.00000
    296      -0.6794      2.00000
    297      -0.6689      2.00000
    298      -0.6398      2.00000
    299      -0.6231      2.00000
    300      -0.6009      2.00000
    301      -0.5976      2.00000
    302      -0.5693      2.00000
    303      -0.5521      2.00000
    304      -0.5466      2.00000
    305      -0.5015      2.00000
    306      -0.4967      2.00000
    307      -0.4710      2.00000
    308      -0.4493      2.00000
    309      -0.4358      2.00000
    310      -0.4181      2.00000
    311      -0.3999      2.00000
    312      -0.3758      2.00000
    313      -0.3642      2.00000
    314      -0.3529      2.00000
    315      -0.3438      2.00000
    316      -0.3321      2.00000
    317      -0.3092      2.00000
    318      -0.3023      2.00000
    319      -0.2919      2.00000
    320      -0.2813      2.00000
    321      -0.2666      2.00000
    322      -0.2380      2.00000
    323      -0.2287      2.00000
    324      -0.2253      2.00000
    325      -0.2071      2.00000
    326      -0.1866      2.00000
    327      -0.1822      2.00000
    328      -0.1449      2.00000
    329      -0.1385      2.00000
    330      -0.1225      2.00000
    331      -0.1087      2.00000
    332      -0.1081      2.00000
    333      -0.0691      2.00000
    334      -0.0521      2.00000
    335      -0.0433      2.00000
    336      -0.0102      2.00000
    337       0.0061      2.00000
    338       0.0205      2.00000
    339       0.0366      2.00000
    340       0.0566      2.00000
    341       0.0630      2.00000
    342       0.0888      2.00000
    343       0.1034      2.00000
    344       0.1548      2.00000
    345       0.1572      2.00000
    346       0.1695      2.00000
    347       0.2010      2.00000
    348       0.2124      2.00000
    349       0.2299      2.00000
    350       0.2445      2.00000
    351       0.2598      2.00000
    352       0.2830      2.00000
    353       0.2973      2.00000
    354       0.3333      2.00000
    355       0.3425      2.00000
    356       0.3758      2.00000
    357       0.4049      2.00000
    358       0.4288      2.00000
    359       0.4583      2.00000
    360       0.4730      2.00000
    361       0.4902      2.00000
    362       0.5295      2.00000
    363       0.5578      2.00000
    364       0.5637      2.00000
    365       0.6484      2.00000
    366       0.6765      2.00000
    367       0.6989      2.00000
    368       0.7207      2.00000
    369       0.7457      2.00000
    370       0.8152      2.00000
    371       0.8559      2.00000
    372       0.9151      2.00000
    373       0.9512      2.00000
    374       0.9748      2.00000
    375       1.0185      2.00000
    376       1.0356      2.00000
    377       1.0659      2.00000
    378       1.0742      2.00000
    379       1.0993      2.00000
    380       1.1092      2.00000
    381       1.1343      2.00000
    382       1.1625      2.00000
    383       1.1898      2.00000
    384       1.2100      2.00000
    385       1.2158      2.00000
    386       1.2266      2.00000
    387       1.2338      2.00000
    388       1.2500      2.00000
    389       1.2591      2.00000
    390       1.2696      2.00000
    391       1.3056      2.00000
    392       1.3086      2.00000
    393       1.3191      2.00000
    394       1.3266      2.00000
    395       1.3540      2.00000
    396       1.3596      2.00000
    397       1.3803      2.00000
    398       1.3897      2.00000
    399       1.4046      2.00000
    400       1.4182      2.00000
    401       1.4317      2.00000
    402       1.4552      2.00000
    403       1.4675      2.00000
    404       1.4742      2.00000
    405       1.4775      2.00000
    406       1.5007      2.00000
    407       1.5138      2.00000
    408       1.5357      2.00000
    409       1.5397      2.00000
    410       1.5623      2.00000
    411       1.5885      2.00000
    412       1.5903      2.00000
    413       1.6055      2.00000
    414       1.6209      2.00000
    415       1.6280      2.00000
    416       1.6504      2.00000
    417       1.6832      2.00000
    418       1.6963      2.00000
    419       1.7108      2.00000
    420       1.7304      2.00000
    421       1.7584      2.00000
    422       1.7740      2.00000
    423       1.7783      2.00000
    424       1.7912      2.00000
    425       1.8103      2.00000
    426       1.8368      2.00000
    427       1.8759      2.00000
    428       1.9337      2.00000
    429       1.9656      2.00000
    430       1.9715      2.00000
    431       1.9933      2.00000
    432       2.0429      2.00000
    433       6.9727      0.00000
    434       7.8564      0.00000
    435       7.8958      0.00000
    436       8.0249      0.00000
    437       8.0771      0.00000
    438       8.1794      0.00000
    439       8.2327      0.00000
    440       8.3058      0.00000
    441       8.3914      0.00000
    442       8.4379      0.00000
    443       8.4741      0.00000
    444       8.5078      0.00000
    445       8.5333      0.00000
    446       8.5712      0.00000
    447       8.5992      0.00000
    448       8.6120      0.00000
    449       8.6307      0.00000
    450       8.6983      0.00000
    451       8.7111      0.00000
    452       8.7360      0.00000
    453       8.7417      0.00000
    454       8.7941      0.00000
    455       8.8139      0.00000
    456       8.8281      0.00000
    457       8.8602      0.00000
    458       8.8663      0.00000
    459       8.8979      0.00000
    460       8.9118      0.00000
    461       8.9632      0.00000
    462       8.9664      0.00000
    463       9.0043      0.00000
    464       9.0166      0.00000
    465       9.0253      0.00000
    466       9.0328      0.00000
    467       9.0795      0.00000
    468       9.0860      0.00000
    469       9.1178      0.00000
    470       9.1216      0.00000
    471       9.1275      0.00000
    472       9.1624      0.00000
    473       9.1678      0.00000
    474       9.1946      0.00000
    475       9.2124      0.00000
    476       9.2275      0.00000
    477       9.2386      0.00000
    478       9.2524      0.00000
    479       9.2689      0.00000
    480       9.2845      0.00000
    481       9.2971      0.00000
    482       9.3072      0.00000
    483       9.3112      0.00000
    484       9.3325      0.00000
    485       9.3542      0.00000
    486       9.3647      0.00000
    487       9.3667      0.00000
    488       9.3866      0.00000
    489       9.3968      0.00000
    490       9.4067      0.00000
    491       9.4250      0.00000
    492       9.4461      0.00000
    493       9.4527      0.00000
    494       9.4644      0.00000
    495       9.4853      0.00000
    496       9.5090      0.00000
    497       9.5195      0.00000
    498       9.5405      0.00000
    499       9.5552      0.00000
    500       9.5568      0.00000
    501       9.5648      0.00000
    502       9.5856      0.00000
    503       9.5978      0.00000
    504       9.6080      0.00000
    505       9.6148      0.00000
    506       9.6333      0.00000
    507       9.6517      0.00000
    508       9.6599      0.00000
    509       9.6782      0.00000
    510       9.7011      0.00000
    511       9.7127      0.00000
    512       9.7262      0.00000
    513       9.7346      0.00000
    514       9.7550      0.00000
    515       9.7675      0.00000
    516       9.7816      0.00000
    517       9.7913      0.00000
    518       9.8026      0.00000
    519       9.8377      0.00000
    520       9.8464      0.00000
    521       9.8747      0.00000
    522       9.9126      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2814      2.00000
      2     -36.2443      2.00000
      3     -36.2303      2.00000
      4     -36.2252      2.00000
      5     -36.1671      2.00000
      6     -36.1302      2.00000
      7     -36.1019      2.00000
      8     -36.0847      2.00000
      9     -35.9767      2.00000
     10     -35.9373      2.00000
     11     -35.8472      2.00000
     12     -35.8277      2.00000
     13     -35.8250      2.00000
     14     -35.7952      2.00000
     15     -35.7746      2.00000
     16     -35.7246      2.00000
     17     -35.7207      2.00000
     18     -35.7089      2.00000
     19     -35.6845      2.00000
     20     -35.6827      2.00000
     21     -35.6611      2.00000
     22     -35.5579      2.00000
     23     -35.5557      2.00000
     24     -35.5347      2.00000
     25     -35.5127      2.00000
     26     -35.5102      2.00000
     27     -35.5069      2.00000
     28     -35.4484      2.00000
     29     -35.4398      2.00000
     30     -35.4308      2.00000
     31     -19.6237      2.00000
     32     -18.6596      2.00000
     33     -18.5585      2.00000
     34     -18.4786      2.00000
     35     -18.3837      2.00000
     36     -18.3469      2.00000
     37     -18.3335      2.00000
     38     -18.2673      2.00000
     39     -18.2443      2.00000
     40     -18.2051      2.00000
     41     -18.1205      2.00000
     42     -18.1023      2.00000
     43     -18.0473      2.00000
     44     -18.0275      2.00000
     45     -18.0142      2.00000
     46     -17.9892      2.00000
     47     -17.9822      2.00000
     48     -17.9205      2.00000
     49     -17.8508      2.00000
     50     -17.6501      2.00000
     51     -17.6206      2.00000
     52     -17.5594      2.00000
     53     -17.4853      2.00000
     54     -17.4680      2.00000
     55     -17.4518      2.00000
     56     -17.4338      2.00000
     57     -17.3998      2.00000
     58     -17.3779      2.00000
     59     -17.3462      2.00000
     60     -17.3323      2.00000
     61     -17.3168      2.00000
     62     -17.3029      2.00000
     63     -17.2825      2.00000
     64     -17.2717      2.00000
     65     -17.2442      2.00000
     66     -17.2310      2.00000
     67     -17.2168      2.00000
     68     -17.2005      2.00000
     69     -17.1926      2.00000
     70     -17.1769      2.00000
     71     -17.1669      2.00000
     72     -17.1535      2.00000
     73     -17.1255      2.00000
     74     -17.1169      2.00000
     75     -17.1036      2.00000
     76     -17.0987      2.00000
     77     -17.0844      2.00000
     78     -17.0751      2.00000
     79     -17.0629      2.00000
     80     -17.0507      2.00000
     81     -17.0419      2.00000
     82     -17.0270      2.00000
     83     -17.0128      2.00000
     84     -17.0075      2.00000
     85     -16.9914      2.00000
     86     -16.9859      2.00000
     87     -16.9726      2.00000
     88     -16.9709      2.00000
     89     -16.9641      2.00000
     90     -16.9582      2.00000
     91     -16.9471      2.00000
     92     -16.9304      2.00000
     93     -16.9020      2.00000
     94     -16.8900      2.00000
     95     -16.8874      2.00000
     96     -16.8782      2.00000
     97     -16.8712      2.00000
     98     -16.8523      2.00000
     99     -16.8464      2.00000
    100     -16.8431      2.00000
    101     -16.8259      2.00000
    102     -16.8248      2.00000
    103     -16.8035      2.00000
    104     -16.7996      2.00000
    105     -16.7921      2.00000
    106     -16.7793      2.00000
    107     -16.7670      2.00000
    108     -16.7652      2.00000
    109     -16.7614      2.00000
    110     -16.7493      2.00000
    111     -16.7424      2.00000
    112     -16.7328      2.00000
    113     -16.7137      2.00000
    114     -16.7063      2.00000
    115     -16.7053      2.00000
    116     -16.6970      2.00000
    117     -16.6798      2.00000
    118     -16.6763      2.00000
    119     -16.6610      2.00000
    120     -16.6429      2.00000
    121     -16.6350      2.00000
    122     -16.6237      2.00000
    123     -16.6045      2.00000
    124     -16.5950      2.00000
    125     -16.5893      2.00000
    126     -16.5787      2.00000
    127     -16.5749      2.00000
    128     -16.5592      2.00000
    129     -16.5511      2.00000
    130     -16.5490      2.00000
    131     -16.5356      2.00000
    132     -16.4929      2.00000
    133     -16.4769      2.00000
    134     -16.4514      2.00000
    135     -16.4362      2.00000
    136     -16.4070      2.00000
    137     -16.4024      2.00000
    138     -16.3734      2.00000
    139     -16.3414      2.00000
    140     -15.7606      2.00000
    141     -15.7301      2.00000
    142     -15.6772      2.00000
    143     -15.5622      2.00000
    144     -15.5219      2.00000
    145     -15.4876      2.00000
    146     -15.4800      2.00000
    147     -15.4503      2.00000
    148     -15.4280      2.00000
    149     -15.4095      2.00000
    150     -15.3824      2.00000
    151     -15.3777      2.00000
    152     -15.3635      2.00000
    153     -15.3546      2.00000
    154     -15.3435      2.00000
    155     -15.3267      2.00000
    156     -15.3095      2.00000
    157     -15.2847      2.00000
    158     -15.2478      2.00000
    159     -15.2387      2.00000
    160     -15.2281      2.00000
    161     -15.2120      2.00000
    162     -15.2015      2.00000
    163     -15.1944      2.00000
    164     -15.1834      2.00000
    165     -15.1817      2.00000
    166     -15.1591      2.00000
    167     -15.1512      2.00000
    168     -15.1503      2.00000
    169     -15.1149      2.00000
    170     -15.1054      2.00000
    171     -15.0961      2.00000
    172     -15.0804      2.00000
    173     -15.0674      2.00000
    174     -15.0478      2.00000
    175     -15.0288      2.00000
    176     -15.0076      2.00000
    177     -15.0007      2.00000
    178     -14.9930      2.00000
    179     -14.9768      2.00000
    180     -14.9556      2.00000
    181     -14.9381      2.00000
    182     -14.9245      2.00000
    183     -14.9042      2.00000
    184     -14.8968      2.00000
    185     -14.8872      2.00000
    186     -14.8648      2.00000
    187     -14.8560      2.00000
    188     -14.8394      2.00000
    189     -14.8313      2.00000
    190     -14.7947      2.00000
    191     -14.7619      2.00000
    192     -14.7608      2.00000
    193     -14.7472      2.00000
    194     -14.7289      2.00000
    195     -14.5778      2.00000
    196     -14.5345      2.00000
    197     -14.4643      2.00000
    198     -14.1186      2.00000
    199      -7.7048      2.00000
    200      -5.3915      2.00000
    201      -5.2921      2.00000
    202      -5.2448      2.00000
    203      -5.1179      2.00000
    204      -5.0757      2.00000
    205      -5.0170      2.00000
    206      -5.0007      2.00000
    207      -4.9648      2.00000
    208      -4.9468      2.00000
    209      -4.8851      2.00000
    210      -4.8042      2.00000
    211      -4.7925      2.00000
    212      -4.7461      2.00000
    213      -4.6983      2.00000
    214      -4.6756      2.00000
    215      -4.6673      2.00000
    216      -4.6090      2.00000
    217      -4.5387      2.00000
    218      -3.7304      2.00000
    219      -3.5255      2.00000
    220      -3.3777      2.00000
    221      -3.2712      2.00000
    222      -3.2451      2.00000
    223      -3.1418      2.00000
    224      -3.1291      2.00000
    225      -3.1023      2.00000
    226      -3.0705      2.00000
    227      -3.0636      2.00000
    228      -3.0106      2.00000
    229      -3.0024      2.00000
    230      -2.9798      2.00000
    231      -2.9679      2.00000
    232      -2.9637      2.00000
    233      -2.9211      2.00000
    234      -2.9016      2.00000
    235      -2.8894      2.00000
    236      -2.8069      2.00000
    237      -2.7921      2.00000
    238      -2.7848      2.00000
    239      -2.7497      2.00000
    240      -2.7457      2.00000
    241      -2.7393      2.00000
    242      -2.7205      2.00000
    243      -2.7132      2.00000
    244      -2.7045      2.00000
    245      -2.6806      2.00000
    246      -2.6715      2.00000
    247      -2.6663      2.00000
    248      -2.6495      2.00000
    249      -2.6302      2.00000
    250      -2.6200      2.00000
    251      -2.5957      2.00000
    252      -2.5673      2.00000
    253      -2.5495      2.00000
    254      -2.5372      2.00000
    255      -2.5164      2.00000
    256      -2.5026      2.00000
    257      -2.4838      2.00000
    258      -2.4599      2.00000
    259      -2.4438      2.00000
    260      -2.4049      2.00000
    261      -2.3891      2.00000
    262      -2.3778      2.00000
    263      -2.3378      2.00000
    264      -2.3352      2.00000
    265      -2.2941      2.00000
    266      -2.2766      2.00000
    267      -2.2258      2.00000
    268      -2.2175      2.00000
    269      -2.1816      2.00000
    270      -2.1740      2.00000
    271      -2.1478      2.00000
    272      -2.1273      2.00000
    273      -2.0941      2.00000
    274      -2.0583      2.00000
    275      -2.0245      2.00000
    276      -1.9847      2.00000
    277      -1.8585      2.00000
    278      -1.6602      2.00000
    279      -1.2070      2.00000
    280      -1.1641      2.00000
    281      -1.0881      2.00000
    282      -1.0655      2.00000
    283      -0.9992      2.00000
    284      -0.9495      2.00000
    285      -0.9438      2.00000
    286      -0.9053      2.00000
    287      -0.8475      2.00000
    288      -0.8179      2.00000
    289      -0.7951      2.00000
    290      -0.7758      2.00000
    291      -0.7496      2.00000
    292      -0.7254      2.00000
    293      -0.7195      2.00000
    294      -0.7018      2.00000
    295      -0.6864      2.00000
    296      -0.6609      2.00000
    297      -0.6550      2.00000
    298      -0.6417      2.00000
    299      -0.6311      2.00000
    300      -0.6168      2.00000
    301      -0.5839      2.00000
    302      -0.5711      2.00000
    303      -0.5479      2.00000
    304      -0.5392      2.00000
    305      -0.5311      2.00000
    306      -0.4884      2.00000
    307      -0.4769      2.00000
    308      -0.4611      2.00000
    309      -0.4400      2.00000
    310      -0.4250      2.00000
    311      -0.3943      2.00000
    312      -0.3898      2.00000
    313      -0.3644      2.00000
    314      -0.3560      2.00000
    315      -0.3379      2.00000
    316      -0.3211      2.00000
    317      -0.3140      2.00000
    318      -0.3049      2.00000
    319      -0.2872      2.00000
    320      -0.2720      2.00000
    321      -0.2626      2.00000
    322      -0.2466      2.00000
    323      -0.2253      2.00000
    324      -0.2180      2.00000
    325      -0.2055      2.00000
    326      -0.1991      2.00000
    327      -0.1761      2.00000
    328      -0.1589      2.00000
    329      -0.1358      2.00000
    330      -0.1222      2.00000
    331      -0.1095      2.00000
    332      -0.0985      2.00000
    333      -0.0698      2.00000
    334      -0.0422      2.00000
    335      -0.0315      2.00000
    336      -0.0067      2.00000
    337       0.0013      2.00000
    338       0.0159      2.00000
    339       0.0243      2.00000
    340       0.0530      2.00000
    341       0.0586      2.00000
    342       0.0823      2.00000
    343       0.1192      2.00000
    344       0.1298      2.00000
    345       0.1640      2.00000
    346       0.1748      2.00000
    347       0.1920      2.00000
    348       0.2122      2.00000
    349       0.2218      2.00000
    350       0.2495      2.00000
    351       0.2602      2.00000
    352       0.2795      2.00000
    353       0.2973      2.00000
    354       0.3275      2.00000
    355       0.3494      2.00000
    356       0.3789      2.00000
    357       0.4067      2.00000
    358       0.4211      2.00000
    359       0.4480      2.00000
    360       0.4817      2.00000
    361       0.4895      2.00000
    362       0.5213      2.00000
    363       0.5571      2.00000
    364       0.5616      2.00000
    365       0.6453      2.00000
    366       0.6766      2.00000
    367       0.6963      2.00000
    368       0.7240      2.00000
    369       0.7403      2.00000
    370       0.8216      2.00000
    371       0.8691      2.00000
    372       0.9207      2.00000
    373       0.9479      2.00000
    374       0.9967      2.00000
    375       1.0142      2.00000
    376       1.0438      2.00000
    377       1.0677      2.00000
    378       1.0952      2.00000
    379       1.0987      2.00000
    380       1.1064      2.00000
    381       1.1280      2.00000
    382       1.1596      2.00000
    383       1.1873      2.00000
    384       1.2026      2.00000
    385       1.2166      2.00000
    386       1.2236      2.00000
    387       1.2285      2.00000
    388       1.2468      2.00000
    389       1.2526      2.00000
    390       1.2711      2.00000
    391       1.2863      2.00000
    392       1.2984      2.00000
    393       1.3270      2.00000
    394       1.3301      2.00000
    395       1.3505      2.00000
    396       1.3642      2.00000
    397       1.3772      2.00000
    398       1.3940      2.00000
    399       1.4157      2.00000
    400       1.4273      2.00000
    401       1.4351      2.00000
    402       1.4507      2.00000
    403       1.4546      2.00000
    404       1.4753      2.00000
    405       1.4837      2.00000
    406       1.4960      2.00000
    407       1.5084      2.00000
    408       1.5199      2.00000
    409       1.5454      2.00000
    410       1.5581      2.00000
    411       1.5746      2.00000
    412       1.5974      2.00000
    413       1.6081      2.00000
    414       1.6183      2.00000
    415       1.6317      2.00000
    416       1.6641      2.00000
    417       1.6862      2.00000
    418       1.7027      2.00000
    419       1.7111      2.00000
    420       1.7377      2.00000
    421       1.7502      2.00000
    422       1.7790      2.00000
    423       1.7859      2.00000
    424       1.7998      2.00000
    425       1.8179      2.00000
    426       1.8357      2.00000
    427       1.8740      2.00000
    428       1.9305      2.00000
    429       1.9586      2.00000
    430       1.9698      2.00000
    431       1.9950      2.00000
    432       2.0416      2.00000
    433       6.9641      0.00000
    434       7.7929      0.00000
    435       7.9153      0.00000
    436       8.0448      0.00000
    437       8.0994      0.00000
    438       8.2029      0.00000
    439       8.2283      0.00000
    440       8.2930      0.00000
    441       8.4071      0.00000
    442       8.4212      0.00000
    443       8.4585      0.00000
    444       8.4851      0.00000
    445       8.5304      0.00000
    446       8.5758      0.00000
    447       8.6161      0.00000
    448       8.6389      0.00000
    449       8.6553      0.00000
    450       8.6850      0.00000
    451       8.7325      0.00000
    452       8.7523      0.00000
    453       8.7608      0.00000
    454       8.7875      0.00000
    455       8.8035      0.00000
    456       8.8367      0.00000
    457       8.8724      0.00000
    458       8.8851      0.00000
    459       8.8939      0.00000
    460       8.9181      0.00000
    461       8.9443      0.00000
    462       8.9541      0.00000
    463       8.9904      0.00000
    464       9.0050      0.00000
    465       9.0187      0.00000
    466       9.0390      0.00000
    467       9.0598      0.00000
    468       9.0913      0.00000
    469       9.1155      0.00000
    470       9.1376      0.00000
    471       9.1457      0.00000
    472       9.1637      0.00000
    473       9.1730      0.00000
    474       9.1966      0.00000
    475       9.1993      0.00000
    476       9.2286      0.00000
    477       9.2376      0.00000
    478       9.2394      0.00000
    479       9.2658      0.00000
    480       9.2753      0.00000
    481       9.2914      0.00000
    482       9.3034      0.00000
    483       9.3121      0.00000
    484       9.3286      0.00000
    485       9.3478      0.00000
    486       9.3578      0.00000
    487       9.3643      0.00000
    488       9.3811      0.00000
    489       9.4012      0.00000
    490       9.4175      0.00000
    491       9.4368      0.00000
    492       9.4431      0.00000
    493       9.4588      0.00000
    494       9.4774      0.00000
    495       9.4989      0.00000
    496       9.5032      0.00000
    497       9.5231      0.00000
    498       9.5355      0.00000
    499       9.5386      0.00000
    500       9.5544      0.00000
    501       9.5672      0.00000
    502       9.5758      0.00000
    503       9.5956      0.00000
    504       9.6056      0.00000
    505       9.6130      0.00000
    506       9.6289      0.00000
    507       9.6493      0.00000
    508       9.6621      0.00000
    509       9.6733      0.00000
    510       9.6898      0.00000
    511       9.7013      0.00000
    512       9.7214      0.00000
    513       9.7336      0.00000
    514       9.7467      0.00000
    515       9.7524      0.00000
    516       9.7703      0.00000
    517       9.8099      0.00000
    518       9.8229      0.00000
    519       9.8516      0.00000
    520       9.8636      0.00000
    521       9.8764      0.00000
    522       9.8893      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2814      2.00000
      2     -36.2443      2.00000
      3     -36.2303      2.00000
      4     -36.2252      2.00000
      5     -36.1671      2.00000
      6     -36.1302      2.00000
      7     -36.1019      2.00000
      8     -36.0847      2.00000
      9     -35.9767      2.00000
     10     -35.9373      2.00000
     11     -35.8472      2.00000
     12     -35.8277      2.00000
     13     -35.8250      2.00000
     14     -35.7952      2.00000
     15     -35.7746      2.00000
     16     -35.7246      2.00000
     17     -35.7207      2.00000
     18     -35.7089      2.00000
     19     -35.6845      2.00000
     20     -35.6827      2.00000
     21     -35.6611      2.00000
     22     -35.5579      2.00000
     23     -35.5557      2.00000
     24     -35.5347      2.00000
     25     -35.5127      2.00000
     26     -35.5102      2.00000
     27     -35.5069      2.00000
     28     -35.4484      2.00000
     29     -35.4398      2.00000
     30     -35.4308      2.00000
     31     -19.6229      2.00000
     32     -18.6571      2.00000
     33     -18.5586      2.00000
     34     -18.4829      2.00000
     35     -18.3953      2.00000
     36     -18.3434      2.00000
     37     -18.3069      2.00000
     38     -18.2813      2.00000
     39     -18.2455      2.00000
     40     -18.2115      2.00000
     41     -18.1223      2.00000
     42     -18.1023      2.00000
     43     -18.0351      2.00000
     44     -18.0309      2.00000
     45     -18.0186      2.00000
     46     -17.9987      2.00000
     47     -17.9821      2.00000
     48     -17.9161      2.00000
     49     -17.8502      2.00000
     50     -17.6617      2.00000
     51     -17.6220      2.00000
     52     -17.4977      2.00000
     53     -17.4903      2.00000
     54     -17.4730      2.00000
     55     -17.4527      2.00000
     56     -17.4419      2.00000
     57     -17.3981      2.00000
     58     -17.3857      2.00000
     59     -17.3583      2.00000
     60     -17.3530      2.00000
     61     -17.3274      2.00000
     62     -17.2969      2.00000
     63     -17.2860      2.00000
     64     -17.2528      2.00000
     65     -17.2431      2.00000
     66     -17.2315      2.00000
     67     -17.2111      2.00000
     68     -17.2018      2.00000
     69     -17.1878      2.00000
     70     -17.1755      2.00000
     71     -17.1741      2.00000
     72     -17.1547      2.00000
     73     -17.1397      2.00000
     74     -17.1293      2.00000
     75     -17.1093      2.00000
     76     -17.0954      2.00000
     77     -17.0822      2.00000
     78     -17.0696      2.00000
     79     -17.0478      2.00000
     80     -17.0460      2.00000
     81     -17.0329      2.00000
     82     -17.0223      2.00000
     83     -17.0190      2.00000
     84     -17.0038      2.00000
     85     -16.9839      2.00000
     86     -16.9787      2.00000
     87     -16.9745      2.00000
     88     -16.9740      2.00000
     89     -16.9557      2.00000
     90     -16.9519      2.00000
     91     -16.9354      2.00000
     92     -16.9251      2.00000
     93     -16.9167      2.00000
     94     -16.9140      2.00000
     95     -16.8935      2.00000
     96     -16.8812      2.00000
     97     -16.8705      2.00000
     98     -16.8626      2.00000
     99     -16.8448      2.00000
    100     -16.8410      2.00000
    101     -16.8327      2.00000
    102     -16.8273      2.00000
    103     -16.8137      2.00000
    104     -16.7924      2.00000
    105     -16.7864      2.00000
    106     -16.7720      2.00000
    107     -16.7700      2.00000
    108     -16.7676      2.00000
    109     -16.7528      2.00000
    110     -16.7475      2.00000
    111     -16.7396      2.00000
    112     -16.7345      2.00000
    113     -16.7153      2.00000
    114     -16.7095      2.00000
    115     -16.7023      2.00000
    116     -16.6968      2.00000
    117     -16.6801      2.00000
    118     -16.6739      2.00000
    119     -16.6588      2.00000
    120     -16.6447      2.00000
    121     -16.6344      2.00000
    122     -16.6243      2.00000
    123     -16.6045      2.00000
    124     -16.5954      2.00000
    125     -16.5929      2.00000
    126     -16.5797      2.00000
    127     -16.5736      2.00000
    128     -16.5612      2.00000
    129     -16.5518      2.00000
    130     -16.5488      2.00000
    131     -16.5351      2.00000
    132     -16.4988      2.00000
    133     -16.4740      2.00000
    134     -16.4449      2.00000
    135     -16.4384      2.00000
    136     -16.4066      2.00000
    137     -16.4034      2.00000
    138     -16.3697      2.00000
    139     -16.3437      2.00000
    140     -15.7701      2.00000
    141     -15.7222      2.00000
    142     -15.6781      2.00000
    143     -15.5593      2.00000
    144     -15.5098      2.00000
    145     -15.4875      2.00000
    146     -15.4798      2.00000
    147     -15.4396      2.00000
    148     -15.4373      2.00000
    149     -15.4067      2.00000
    150     -15.4026      2.00000
    151     -15.3718      2.00000
    152     -15.3533      2.00000
    153     -15.3499      2.00000
    154     -15.3484      2.00000
    155     -15.3222      2.00000
    156     -15.3105      2.00000
    157     -15.2894      2.00000
    158     -15.2499      2.00000
    159     -15.2403      2.00000
    160     -15.2278      2.00000
    161     -15.2152      2.00000
    162     -15.2117      2.00000
    163     -15.2045      2.00000
    164     -15.1820      2.00000
    165     -15.1684      2.00000
    166     -15.1626      2.00000
    167     -15.1548      2.00000
    168     -15.1444      2.00000
    169     -15.1120      2.00000
    170     -15.1056      2.00000
    171     -15.0955      2.00000
    172     -15.0787      2.00000
    173     -15.0632      2.00000
    174     -15.0471      2.00000
    175     -15.0348      2.00000
    176     -15.0103      2.00000
    177     -15.0006      2.00000
    178     -14.9930      2.00000
    179     -14.9825      2.00000
    180     -14.9564      2.00000
    181     -14.9280      2.00000
    182     -14.9238      2.00000
    183     -14.9127      2.00000
    184     -14.8902      2.00000
    185     -14.8847      2.00000
    186     -14.8662      2.00000
    187     -14.8563      2.00000
    188     -14.8391      2.00000
    189     -14.8276      2.00000
    190     -14.8000      2.00000
    191     -14.7641      2.00000
    192     -14.7580      2.00000
    193     -14.7449      2.00000
    194     -14.7309      2.00000
    195     -14.5774      2.00000
    196     -14.5345      2.00000
    197     -14.4646      2.00000
    198     -14.1217      2.00000
    199      -7.7047      2.00000
    200      -5.4007      2.00000
    201      -5.3039      2.00000
    202      -5.2127      2.00000
    203      -5.1156      2.00000
    204      -5.0771      2.00000
    205      -5.0250      2.00000
    206      -4.9917      2.00000
    207      -4.9638      2.00000
    208      -4.9519      2.00000
    209      -4.8822      2.00000
    210      -4.8034      2.00000
    211      -4.7915      2.00000
    212      -4.7524      2.00000
    213      -4.7065      2.00000
    214      -4.6788      2.00000
    215      -4.6601      2.00000
    216      -4.6038      2.00000
    217      -4.5388      2.00000
    218      -3.7119      2.00000
    219      -3.5352      2.00000
    220      -3.3768      2.00000
    221      -3.2729      2.00000
    222      -3.2353      2.00000
    223      -3.1421      2.00000
    224      -3.1184      2.00000
    225      -3.0887      2.00000
    226      -3.0633      2.00000
    227      -3.0597      2.00000
    228      -3.0167      2.00000
    229      -2.9937      2.00000
    230      -2.9657      2.00000
    231      -2.9637      2.00000
    232      -2.9556      2.00000
    233      -2.9461      2.00000
    234      -2.8993      2.00000
    235      -2.8593      2.00000
    236      -2.8497      2.00000
    237      -2.8054      2.00000
    238      -2.7864      2.00000
    239      -2.7642      2.00000
    240      -2.7528      2.00000
    241      -2.7386      2.00000
    242      -2.7355      2.00000
    243      -2.7252      2.00000
    244      -2.7200      2.00000
    245      -2.6853      2.00000
    246      -2.6684      2.00000
    247      -2.6568      2.00000
    248      -2.6367      2.00000
    249      -2.6325      2.00000
    250      -2.6058      2.00000
    251      -2.5941      2.00000
    252      -2.5720      2.00000
    253      -2.5532      2.00000
    254      -2.5415      2.00000
    255      -2.5172      2.00000
    256      -2.5000      2.00000
    257      -2.4878      2.00000
    258      -2.4535      2.00000
    259      -2.4362      2.00000
    260      -2.4113      2.00000
    261      -2.3895      2.00000
    262      -2.3781      2.00000
    263      -2.3475      2.00000
    264      -2.3283      2.00000
    265      -2.2861      2.00000
    266      -2.2763      2.00000
    267      -2.2349      2.00000
    268      -2.2208      2.00000
    269      -2.1942      2.00000
    270      -2.1792      2.00000
    271      -2.1491      2.00000
    272      -2.1253      2.00000
    273      -2.0889      2.00000
    274      -2.0499      2.00000
    275      -2.0208      2.00000
    276      -1.9903      2.00000
    277      -1.8843      2.00000
    278      -1.6617      2.00000
    279      -1.2236      2.00000
    280      -1.1628      2.00000
    281      -1.0623      2.00000
    282      -1.0545      2.00000
    283      -0.9965      2.00000
    284      -0.9501      2.00000
    285      -0.9443      2.00000
    286      -0.8762      2.00000
    287      -0.8586      2.00000
    288      -0.8047      2.00000
    289      -0.7896      2.00000
    290      -0.7788      2.00000
    291      -0.7524      2.00000
    292      -0.7386      2.00000
    293      -0.7265      2.00000
    294      -0.7136      2.00000
    295      -0.7078      2.00000
    296      -0.6879      2.00000
    297      -0.6728      2.00000
    298      -0.6335      2.00000
    299      -0.6237      2.00000
    300      -0.6202      2.00000
    301      -0.5932      2.00000
    302      -0.5693      2.00000
    303      -0.5551      2.00000
    304      -0.5329      2.00000
    305      -0.5236      2.00000
    306      -0.5001      2.00000
    307      -0.4593      2.00000
    308      -0.4465      2.00000
    309      -0.4404      2.00000
    310      -0.4116      2.00000
    311      -0.3896      2.00000
    312      -0.3764      2.00000
    313      -0.3612      2.00000
    314      -0.3554      2.00000
    315      -0.3480      2.00000
    316      -0.3172      2.00000
    317      -0.3121      2.00000
    318      -0.3041      2.00000
    319      -0.2828      2.00000
    320      -0.2817      2.00000
    321      -0.2679      2.00000
    322      -0.2400      2.00000
    323      -0.2294      2.00000
    324      -0.2161      2.00000
    325      -0.2020      2.00000
    326      -0.1847      2.00000
    327      -0.1794      2.00000
    328      -0.1486      2.00000
    329      -0.1397      2.00000
    330      -0.1263      2.00000
    331      -0.1155      2.00000
    332      -0.1102      2.00000
    333      -0.0913      2.00000
    334      -0.0583      2.00000
    335      -0.0390      2.00000
    336      -0.0074      2.00000
    337       0.0007      2.00000
    338       0.0174      2.00000
    339       0.0529      2.00000
    340       0.0601      2.00000
    341       0.0710      2.00000
    342       0.0860      2.00000
    343       0.1078      2.00000
    344       0.1415      2.00000
    345       0.1512      2.00000
    346       0.1789      2.00000
    347       0.2041      2.00000
    348       0.2099      2.00000
    349       0.2253      2.00000
    350       0.2440      2.00000
    351       0.2630      2.00000
    352       0.2946      2.00000
    353       0.2963      2.00000
    354       0.3398      2.00000
    355       0.3435      2.00000
    356       0.3798      2.00000
    357       0.4062      2.00000
    358       0.4215      2.00000
    359       0.4471      2.00000
    360       0.4793      2.00000
    361       0.4951      2.00000
    362       0.5248      2.00000
    363       0.5507      2.00000
    364       0.5641      2.00000
    365       0.6481      2.00000
    366       0.6741      2.00000
    367       0.7009      2.00000
    368       0.7158      2.00000
    369       0.7241      2.00000
    370       0.8588      2.00000
    371       0.8830      2.00000
    372       0.9125      2.00000
    373       0.9498      2.00000
    374       0.9987      2.00000
    375       1.0148      2.00000
    376       1.0374      2.00000
    377       1.0548      2.00000
    378       1.0689      2.00000
    379       1.0874      2.00000
    380       1.1089      2.00000
    381       1.1308      2.00000
    382       1.1661      2.00000
    383       1.2010      2.00000
    384       1.2056      2.00000
    385       1.2129      2.00000
    386       1.2302      2.00000
    387       1.2366      2.00000
    388       1.2381      2.00000
    389       1.2540      2.00000
    390       1.2778      2.00000
    391       1.2822      2.00000
    392       1.3054      2.00000
    393       1.3224      2.00000
    394       1.3383      2.00000
    395       1.3532      2.00000
    396       1.3825      2.00000
    397       1.3914      2.00000
    398       1.3989      2.00000
    399       1.4110      2.00000
    400       1.4226      2.00000
    401       1.4350      2.00000
    402       1.4471      2.00000
    403       1.4603      2.00000
    404       1.4708      2.00000
    405       1.4913      2.00000
    406       1.4953      2.00000
    407       1.5135      2.00000
    408       1.5214      2.00000
    409       1.5444      2.00000
    410       1.5566      2.00000
    411       1.5886      2.00000
    412       1.5980      2.00000
    413       1.6105      2.00000
    414       1.6132      2.00000
    415       1.6348      2.00000
    416       1.6551      2.00000
    417       1.6839      2.00000
    418       1.7004      2.00000
    419       1.7079      2.00000
    420       1.7224      2.00000
    421       1.7364      2.00000
    422       1.7648      2.00000
    423       1.7815      2.00000
    424       1.7907      2.00000
    425       1.8111      2.00000
    426       1.8345      2.00000
    427       1.8785      2.00000
    428       1.9326      2.00000
    429       1.9633      2.00000
    430       1.9704      2.00000
    431       1.9928      2.00000
    432       2.0410      2.00000
    433       6.9280      0.00000
    434       7.8512      0.00000
    435       7.8833      0.00000
    436       8.0291      0.00000
    437       8.0762      0.00000
    438       8.1530      0.00000
    439       8.2576      0.00000
    440       8.3362      0.00000
    441       8.4037      0.00000
    442       8.4611      0.00000
    443       8.4951      0.00000
    444       8.5142      0.00000
    445       8.5316      0.00000
    446       8.5596      0.00000
    447       8.5994      0.00000
    448       8.6164      0.00000
    449       8.6540      0.00000
    450       8.6565      0.00000
    451       8.6829      0.00000
    452       8.7212      0.00000
    453       8.7598      0.00000
    454       8.7952      0.00000
    455       8.8267      0.00000
    456       8.8342      0.00000
    457       8.8658      0.00000
    458       8.8775      0.00000
    459       8.8875      0.00000
    460       8.9339      0.00000
    461       8.9544      0.00000
    462       8.9754      0.00000
    463       8.9970      0.00000
    464       9.0076      0.00000
    465       9.0180      0.00000
    466       9.0434      0.00000
    467       9.0684      0.00000
    468       9.0929      0.00000
    469       9.0978      0.00000
    470       9.1416      0.00000
    471       9.1484      0.00000
    472       9.1597      0.00000
    473       9.1627      0.00000
    474       9.1955      0.00000
    475       9.2050      0.00000
    476       9.2305      0.00000
    477       9.2332      0.00000
    478       9.2458      0.00000
    479       9.2490      0.00000
    480       9.2646      0.00000
    481       9.2787      0.00000
    482       9.2931      0.00000
    483       9.3203      0.00000
    484       9.3234      0.00000
    485       9.3460      0.00000
    486       9.3617      0.00000
    487       9.3664      0.00000
    488       9.3841      0.00000
    489       9.3980      0.00000
    490       9.4192      0.00000
    491       9.4291      0.00000
    492       9.4369      0.00000
    493       9.4645      0.00000
    494       9.4708      0.00000
    495       9.4899      0.00000
    496       9.5100      0.00000
    497       9.5223      0.00000
    498       9.5427      0.00000
    499       9.5485      0.00000
    500       9.5697      0.00000
    501       9.5807      0.00000
    502       9.5882      0.00000
    503       9.5952      0.00000
    504       9.6038      0.00000
    505       9.6130      0.00000
    506       9.6242      0.00000
    507       9.6510      0.00000
    508       9.6646      0.00000
    509       9.6895      0.00000
    510       9.6984      0.00000
    511       9.7099      0.00000
    512       9.7156      0.00000
    513       9.7265      0.00000
    514       9.7530      0.00000
    515       9.7652      0.00000
    516       9.7873      0.00000
    517       9.8014      0.00000
    518       9.8250      0.00000
    519       9.8376      0.00000
    520       9.8643      0.00000
    521       9.8719      0.00000
    522       9.8967      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.314  -0.030   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.030  -8.514   0.026   0.020  10.235  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.338   0.071
 -0.044   0.056   0.020  -0.053  -8.546  -0.027   0.071  10.277
 -0.029   0.037  10.235  -0.034  -0.027 -12.151   0.046   0.036
  0.082  -0.105  -0.034  10.338   0.071   0.046 -12.289  -0.096
  0.055  -0.070  -0.027   0.071  10.277   0.036  -0.096 -12.207
 total augmentation occupancy for first ion, spin component:           1
  2.922   0.523  -0.087   0.249   0.168  -0.038   0.109   0.074
  0.523   0.138  -0.082   0.232   0.156  -0.020   0.060   0.041
 -0.087  -0.082   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.249   0.232  -0.037   2.379   0.114  -0.036   0.378   0.080
  0.168   0.156  -0.044   0.114   2.265  -0.031   0.081   0.308
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.081  -0.011   0.070   0.024
  0.074   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.45: real time    0.45
    STRESS:  cpu time    1.37: real time    1.37
    FORCOR:  cpu time    0.08: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16909.81039-16799.93693-15826.92311    39.09725   -15.96533   -36.06108
  Hartree  5578.55201  5616.76591  6124.06521    12.35713     3.73914   -13.04647
  E(xc)   -4053.63959 -4053.10715 -4048.86595     0.19439    -0.20521    -0.06988
  Local   -1943.62265 -2068.23053 -3506.54375   -39.41605     0.75217    42.57396
  n-local -2183.80445 -2182.54045 -2199.81383     1.39873     0.56379    -0.70781
  augment  1164.14885  1162.48582  1165.89805    -0.97568     0.63462     0.52998
  Kinetic 15136.30993 15110.40328 15076.81163   -16.37491     9.52882     6.08097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.96281   -50.25657   -51.46827    -3.71915    -0.95200    -0.70033
  in kB     -46.90154   -49.14454   -50.32943    -3.63685    -0.93093    -0.68483
  external pressure =      -48.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.390E+01 0.964E+02   -.113E+03 0.562E+01 -.123E+03   0.179E+02 -.951E+01 0.267E+02   0.274E-04 -.409E-05 0.352E-04
   0.108E+03 0.153E+01 0.107E+03   -.129E+03 0.561E+01 -.134E+03   0.204E+02 -.717E+01 0.264E+02   -.710E-04 -.158E-03 0.501E-03
   0.107E+03 -.198E+00 0.926E+02   -.125E+03 0.100E+02 -.118E+03   0.176E+02 -.982E+01 0.256E+02   0.332E-04 -.195E-03 -.204E-03
   -.912E+02 -.295E+01 -.999E+02   0.107E+03 -.829E+01 0.127E+03   -.162E+02 0.113E+02 -.269E+02   0.593E-04 -.138E-05 0.314E-03
   -.106E+03 -.628E+01 -.105E+03   0.125E+03 -.355E+01 0.133E+03   -.183E+02 0.988E+01 -.274E+02   0.701E-05 -.158E-03 -.567E-03
   -.882E+02 -.223E+01 -.105E+03   0.105E+03 -.835E+01 0.132E+03   -.165E+02 0.106E+02 -.275E+02   0.147E-04 0.190E-04 0.164E-03
   -.502E+02 0.794E+02 0.966E+02   0.512E+02 -.994E+02 -.123E+03   -.944E+00 0.200E+02 0.266E+02   -.158E-04 0.507E-05 0.263E-04
   -.630E+02 0.883E+02 0.106E+03   0.671E+02 -.109E+03 -.133E+03   -.419E+01 0.211E+02 0.267E+02   0.161E-03 0.296E-05 0.499E-03
   -.561E+02 0.911E+02 0.881E+02   0.568E+02 -.111E+03 -.113E+03   -.675E+00 0.203E+02 0.252E+02   0.186E-03 0.134E-03 -.168E-03
   0.485E+02 -.749E+02 -.927E+02   -.469E+02 0.944E+02 0.119E+03   -.164E+01 -.195E+02 -.265E+02   0.450E-05 0.874E-05 0.272E-03
   0.645E+02 -.839E+02 -.105E+03   -.663E+02 0.104E+03 0.133E+03   0.169E+01 -.203E+02 -.273E+02   0.117E-03 0.159E-03 -.433E-03
   0.448E+02 -.754E+02 -.104E+03   -.440E+02 0.950E+02 0.131E+03   -.804E+00 -.197E+02 -.273E+02   -.191E-04 0.969E-05 0.173E-03
   -.423E+02 -.823E+02 0.967E+02   0.592E+02 0.925E+02 -.124E+03   -.168E+02 -.102E+02 0.269E+02   -.951E-05 -.114E-04 0.444E-04
   -.494E+02 -.886E+02 0.106E+03   0.674E+02 0.996E+02 -.134E+03   -.180E+02 -.111E+02 0.273E+02   -.218E-03 -.166E-03 0.590E-03
   -.465E+02 -.898E+02 0.962E+02   0.636E+02 0.100E+03 -.122E+03   -.171E+02 -.102E+02 0.260E+02   -.122E-03 0.800E-04 -.349E-03
   0.418E+02 0.782E+02 -.102E+03   -.590E+02 -.855E+02 0.129E+03   0.172E+02 0.725E+01 -.271E+02   -.142E-03 -.121E-04 0.364E-03
   0.450E+02 0.902E+02 -.984E+02   -.626E+02 -.100E+03 0.126E+03   0.176E+02 0.962E+01 -.273E+02   -.339E-03 -.247E-03 -.186E-04
   0.411E+02 0.767E+02 -.106E+03   -.584E+02 -.856E+02 0.133E+03   0.173E+02 0.893E+01 -.277E+02   0.110E-04 -.806E-05 0.156E-03
   -.917E+02 -.644E+01 0.973E+02   0.109E+03 -.244E+01 -.124E+03   -.175E+02 0.885E+01 0.272E+02   -.109E-04 0.775E-05 -.643E-04
   -.879E+02 -.795E+01 0.105E+03   0.103E+03 -.272E+01 -.133E+03   -.155E+02 0.108E+02 0.286E+02   -.246E-05 -.153E-03 -.221E-03
   -.937E+02 -.264E+01 0.970E+02   0.111E+03 -.695E+01 -.123E+03   -.173E+02 0.957E+01 0.262E+02   -.734E-04 -.322E-04 0.413E-03
   0.847E+02 -.108E+01 -.106E+03   -.101E+03 0.118E+02 0.133E+03   0.159E+02 -.107E+02 -.272E+02   0.204E-04 -.152E-06 -.146E-03
   0.933E+02 -.991E+01 -.858E+02   -.108E+03 0.211E+02 0.113E+03   0.153E+02 -.111E+02 -.272E+02   -.568E-04 -.283E-03 -.454E-03
   0.859E+02 0.302E+01 -.106E+03   -.102E+03 0.730E+01 0.134E+03   0.163E+02 -.103E+02 -.282E+02   0.630E-04 -.361E-04 0.224E-03
   0.540E+02 -.794E+02 0.965E+02   -.547E+02 0.996E+02 -.124E+03   0.707E+00 -.202E+02 0.272E+02   0.696E-05 0.655E-05 -.102E-03
   0.555E+02 -.735E+02 0.103E+03   -.539E+02 0.926E+02 -.131E+03   -.165E+01 -.192E+02 0.279E+02   0.535E-04 0.143E-04 -.310E-03
   0.504E+02 -.800E+02 0.972E+02   -.506E+02 0.998E+02 -.124E+03   0.142E+00 -.197E+02 0.264E+02   0.623E-04 -.199E-04 0.387E-03
   -.436E+02 0.745E+02 -.105E+03   0.421E+02 -.937E+02 0.132E+03   0.149E+01 0.192E+02 -.272E+02   -.356E-04 -.195E-05 -.125E-03
   -.433E+02 0.819E+02 -.802E+02   0.410E+02 -.101E+03 0.107E+03   0.217E+01 0.192E+02 -.265E+02   0.331E-03 0.165E-03 -.617E-03
   -.461E+02 0.744E+02 -.106E+03   0.450E+02 -.939E+02 0.134E+03   0.111E+01 0.195E+02 -.283E+02   0.234E-04 0.595E-04 0.306E-03
   0.415E+02 0.865E+02 0.968E+02   -.583E+02 -.988E+02 -.124E+03   0.168E+02 0.123E+02 0.268E+02   0.331E-04 0.544E-04 0.312E-04
   0.459E+02 0.847E+02 0.104E+03   -.632E+02 -.942E+02 -.130E+03   0.173E+02 0.926E+01 0.265E+02   -.514E-03 -.518E-03 -.886E-03
   0.453E+02 0.835E+02 0.955E+02   -.624E+02 -.937E+02 -.122E+03   0.171E+02 0.103E+02 0.261E+02   0.473E-05 0.483E-04 0.376E-03
   -.441E+02 -.746E+02 -.105E+03   0.617E+02 0.834E+02 0.132E+03   -.176E+02 -.880E+01 -.270E+02   -.133E-04 -.202E-04 -.151E-03
   -.510E+02 -.526E+02 -.860E+02   0.674E+02 0.598E+02 0.111E+03   -.164E+02 -.737E+01 -.256E+02   -.173E-03 -.471E-03 -.932E-04
   -.423E+02 -.784E+02 -.104E+03   0.598E+02 0.876E+02 0.132E+03   -.175E+02 -.914E+01 -.281E+02   0.301E-05 0.767E-05 0.343E-03
   -.655E+02 -.235E+02 -.543E+01   0.912E+02 0.426E+02 0.582E+01   -.257E+02 -.191E+02 -.406E+00   -.540E-04 -.311E-04 -.132E-03
   -.669E+02 -.245E+02 0.915E+01   0.920E+02 0.447E+02 -.885E+01   -.251E+02 -.203E+02 -.253E+00   0.141E-03 -.158E-03 0.270E-03
   -.639E+02 -.229E+02 -.604E+01   0.896E+02 0.420E+02 0.669E+01   -.258E+02 -.191E+02 -.651E+00   -.262E-04 -.581E-04 -.359E-04
   0.645E+02 0.238E+02 -.172E+01   -.904E+02 -.426E+02 0.153E+01   0.260E+02 0.188E+02 0.195E+00   -.611E-04 -.747E-04 0.821E-04
   0.726E+02 0.255E+02 0.783E+01   -.986E+02 -.459E+02 -.887E+01   0.259E+02 0.202E+02 0.107E+01   0.507E-03 0.592E-03 -.603E-03
   0.632E+02 0.241E+02 -.206E+01   -.890E+02 -.434E+02 0.220E+01   0.258E+02 0.193E+02 -.156E+00   0.708E-04 0.625E-04 0.341E-03
   0.522E+02 -.414E+02 -.527E+01   -.816E+02 0.542E+02 0.546E+01   0.294E+02 -.128E+02 -.204E+00   0.689E-04 -.118E-04 -.136E-03
   0.583E+02 -.330E+02 0.763E+01   -.883E+02 0.455E+02 -.780E+01   0.299E+02 -.126E+02 0.211E+00   0.882E-04 -.108E-03 0.243E-03
   0.505E+02 -.449E+02 -.382E+01   -.798E+02 0.577E+02 0.440E+01   0.293E+02 -.128E+02 -.592E+00   -.651E-04 0.317E-04 -.326E-04
   -.527E+02 0.488E+02 -.280E+01   0.818E+02 -.616E+02 0.271E+01   -.292E+02 0.128E+02 0.833E-01   0.417E-04 0.222E-04 0.761E-04
   -.540E+02 0.355E+02 0.797E+01   0.851E+02 -.471E+02 -.872E+01   -.309E+02 0.115E+02 0.787E+00   -.231E-03 0.110E-03 -.493E-03
   -.527E+02 0.434E+02 -.256E+01   0.823E+02 -.562E+02 0.264E+01   -.295E+02 0.127E+02 -.985E-01   -.817E-04 0.204E-04 0.338E-03
   0.112E+02 0.661E+02 -.105E+01   -.751E+01 -.979E+02 0.866E+00   -.371E+01 0.318E+02 0.171E+00   -.135E-04 0.773E-04 -.130E-03
   -.727E+01 0.626E+02 0.158E+02   0.127E+02 -.941E+02 -.161E+02   -.545E+01 0.316E+02 0.316E+00   -.746E-04 0.681E-04 0.236E-03
   0.117E+02 0.672E+02 -.479E+01   -.800E+01 -.989E+02 0.509E+01   -.371E+01 0.318E+02 -.300E+00   -.358E-04 0.881E-04 -.645E-04
   -.914E+01 -.690E+02 -.110E+02   0.566E+01 0.101E+03 0.116E+02   0.348E+01 -.319E+02 -.597E+00   0.677E-06 0.741E-04 0.908E-04
   -.519E+01 -.688E+02 0.235E+01   0.234E-01 0.101E+03 -.245E+01   0.513E+01 -.322E+02 0.106E+00   0.132E-03 -.803E-03 -.540E-03
   -.104E+02 -.670E+02 -.436E+01   0.664E+01 0.989E+02 0.479E+01   0.378E+01 -.319E+02 -.436E+00   0.118E-04 -.956E-04 0.345E-03
   -.858E+02 0.126E+02 -.411E+00   0.114E+03 0.215E+01 -.508E+00   -.285E+02 -.148E+02 0.914E+00   0.122E-04 0.146E-04 -.117E-03
   -.858E+02 0.714E+01 0.327E+02   0.114E+03 0.797E+01 -.365E+02   -.281E+02 -.151E+02 0.382E+01   -.291E-04 -.224E-03 0.174E-03
   -.861E+02 0.111E+02 -.833E+00   0.115E+03 0.384E+01 0.213E+00   -.284E+02 -.149E+02 0.589E+00   -.150E-03 -.107E-03 0.431E-04
   0.851E+02 -.173E+02 -.197E+01   -.114E+03 0.258E+01 0.105E+01   0.286E+02 0.147E+02 0.932E+00   0.161E-04 0.867E-05 0.960E-04
   0.640E+02 0.311E+01 -.952E+01   -.897E+02 -.196E+02 0.112E+02   0.259E+02 0.165E+02 -.159E+01   0.111E-04 -.328E-03 -.451E-03
   0.858E+02 -.136E+02 -.868E-01   -.114E+03 -.124E+01 -.381E+00   0.284E+02 0.149E+02 0.469E+00   0.223E-04 0.253E-04 0.304E-03
   0.325E+02 -.801E+02 0.115E+01   -.595E+02 0.973E+02 -.221E+01   0.270E+02 -.172E+02 0.105E+01   -.224E-04 -.486E-05 -.116E-03
   0.392E+02 -.732E+02 0.176E+02   -.666E+02 0.899E+02 -.202E+02   0.274E+02 -.165E+02 0.255E+01   0.233E-03 0.207E-04 0.242E-03
   0.330E+02 -.809E+02 0.153E+01   -.601E+02 0.981E+02 -.246E+01   0.271E+02 -.173E+02 0.908E+00   0.860E-04 0.943E-05 0.350E-04
   -.327E+02 0.856E+02 -.128E+01   0.599E+02 -.103E+03 0.370E+00   -.272E+02 0.177E+02 0.926E+00   0.473E-04 -.469E-04 0.120E-03
   -.444E+02 0.589E+02 -.334E+01   0.720E+02 -.730E+02 0.475E+01   -.276E+02 0.143E+02 -.136E+01   0.167E-03 0.165E-03 -.504E-03
   -.312E+02 0.811E+02 -.296E+01   0.582E+02 -.983E+02 0.283E+01   -.271E+02 0.172E+02 0.133E+00   -.121E-04 0.377E-05 0.304E-03
   0.551E+02 0.679E+02 -.506E+01   -.565E+02 -.999E+02 0.475E+01   0.147E+01 0.321E+02 0.309E+00   0.236E-04 -.146E-04 -.123E-03
   0.549E+02 0.749E+02 0.361E+01   -.560E+02 -.108E+03 -.302E+01   0.932E+00 0.323E+02 -.627E+00   -.104E-03 0.670E-03 0.932E-04
   0.536E+02 0.683E+02 -.106E+01   -.550E+02 -.100E+03 0.941E+00   0.143E+01 0.321E+02 0.872E-01   -.297E-04 -.709E-04 0.360E-04
   -.543E+02 -.666E+02 0.920E+01   0.558E+02 0.986E+02 -.116E+02   -.145E+01 -.320E+02 0.242E+01   0.235E-05 -.315E-04 0.119E-03
   -.393E+02 -.560E+02 0.710E+01   0.389E+02 0.871E+02 -.759E+01   0.285E+00 -.315E+02 0.484E+00   -.419E-04 0.731E-03 -.563E-03
   -.544E+02 -.680E+02 0.933E+00   0.558E+02 0.100E+03 -.167E+01   -.136E+01 -.321E+02 0.739E+00   0.148E-05 -.245E-04 0.314E-03
   -.216E+00 0.222E+00 0.267E+02   0.230E+00 -.102E-01 -.596E+02   -.146E-01 -.212E+00 0.329E+02   -.635E-05 -.126E-04 -.126E-03
   -.398E+02 -.779E+02 0.176E+02   0.504E+02 0.105E+03 -.276E+02   -.106E+02 -.274E+02 0.982E+01   0.425E-03 0.869E-03 -.661E-03
   0.804E-01 0.302E+00 0.400E+02   -.215E+00 -.308E+00 -.726E+02   0.134E+00 0.110E-01 0.326E+02   0.386E-04 0.589E-05 -.611E-04
   0.419E+00 -.109E+01 0.157E+02   -.361E+00 0.199E+01 -.484E+02   -.602E-01 -.910E+00 0.328E+02   -.216E-04 0.228E-04 0.272E-03
   0.111E+02 0.215E+02 -.562E+01   -.303E+02 -.552E+02 -.612E+01   0.190E+02 0.334E+02 0.122E+02   0.102E-03 0.240E-03 -.753E-03
   -.319E-01 0.401E+00 0.308E+02   -.171E-01 -.383E+00 -.637E+02   0.483E-01 -.200E-01 0.329E+02   -.261E-05 -.314E-05 0.389E-03
   0.106E+03 0.450E+02 -.458E+01   -.104E+03 -.458E+02 0.462E+01   -.194E+01 0.823E+00 -.173E-01   0.533E-04 -.869E-06 -.193E-03
   0.115E+03 0.772E+02 0.107E+02   -.112E+03 -.770E+02 -.111E+02   -.267E+01 -.580E+00 0.433E+00   -.715E-03 -.698E-03 0.429E-03
   0.109E+03 0.517E+02 0.146E+02   -.107E+03 -.524E+02 -.138E+02   -.196E+01 0.708E+00 -.826E+00   0.506E-04 0.182E-03 -.466E-04
   -.110E+03 -.480E+02 -.103E+02   0.108E+03 0.488E+02 0.995E+01   0.196E+01 -.828E+00 0.409E+00   -.218E-04 0.374E-05 0.308E-03
   -.113E+03 -.553E+02 -.256E+01   0.110E+03 0.541E+02 0.272E+01   0.294E+01 0.107E+01 -.147E+00   -.366E-03 -.143E-03 -.967E-03
   -.109E+03 -.493E+02 0.687E+01   0.107E+03 0.501E+02 -.638E+01   0.198E+01 -.748E+00 -.485E+00   -.223E-04 -.216E-04 0.627E-03
   -.954E+02 0.699E+02 -.260E+01   0.951E+02 -.678E+02 0.265E+01   0.328E+00 -.214E+01 -.349E-01   -.366E-04 0.101E-04 -.166E-03
   -.899E+02 0.427E+02 0.261E+02   0.903E+02 -.411E+02 -.264E+02   -.348E+00 -.163E+01 0.231E+00   0.187E-03 0.890E-04 0.370E-04
   -.981E+02 0.707E+02 0.133E+02   0.979E+02 -.687E+02 -.125E+02   0.228E+00 -.203E+01 -.795E+00   -.172E-03 -.107E-03 -.768E-05
   0.904E+02 -.759E+02 -.122E+02   -.903E+02 0.738E+02 0.118E+02   -.159E+00 0.211E+01 0.413E+00   -.137E-04 0.162E-04 0.235E-03
   0.135E+03 -.821E+02 0.667E+01   -.130E+03 0.794E+02 -.644E+01   -.391E+01 0.271E+01 -.246E+00   0.951E-04 -.349E-03 -.784E-03
   0.956E+02 -.691E+02 0.563E+01   -.953E+02 0.670E+02 -.514E+01   -.307E+00 0.208E+01 -.482E+00   0.380E-04 -.137E-05 0.603E-03
   -.111E+02 -.118E+03 -.162E+01   0.943E+01 0.117E+03 0.173E+01   0.162E+01 0.136E+01 -.871E-01   -.154E-04 -.329E-04 -.162E-03
   0.242E+02 -.107E+03 0.219E+02   -.249E+02 0.106E+03 -.223E+02   0.487E+00 0.118E+01 0.348E+00   -.969E-04 0.292E-03 0.194E-03
   -.913E+01 -.120E+03 0.133E+02   0.750E+01 0.119E+03 -.126E+02   0.162E+01 0.126E+01 -.736E+00   0.185E-03 -.760E-04 -.470E-04
   0.128E+02 0.115E+03 -.186E+02   -.111E+02 -.114E+03 0.180E+02   -.171E+01 -.123E+01 0.607E+00   0.117E-04 0.193E-04 0.358E-03
   -.206E+02 0.138E+03 0.656E+01   0.199E+02 -.134E+03 -.649E+01   0.484E+00 -.410E+01 -.670E-01   0.152E-03 0.266E-03 -.899E-03
   0.123E+02 0.118E+03 0.623E+01   -.107E+02 -.117E+03 -.571E+01   -.166E+01 -.131E+01 -.516E+00   -.716E-05 0.184E-04 0.617E-03
   0.135E+01 0.960E+00 -.607E+02   -.106E+01 -.103E+01 0.602E+02   -.300E+00 0.629E-01 0.543E+00   0.825E-04 -.760E-04 0.687E-03
   -.628E+01 0.546E+01 -.461E+02   0.613E+01 -.545E+01 0.468E+02   0.175E+00 -.304E-01 -.649E+00   0.202E-04 0.902E-04 -.920E-03
   0.131E+01 0.138E+01 -.560E+02   -.126E+01 -.136E+01 0.563E+02   -.496E-01 -.221E-01 -.318E+00   0.718E-05 0.120E-04 0.110E-03
   0.178E+01 0.144E+02 0.425E+02   -.162E+01 -.142E+02 -.432E+02   -.159E+00 -.206E+00 0.686E+00   0.133E-04 0.577E-04 0.297E-03
   0.183E+01 -.369E+01 0.587E+02   -.206E+01 0.370E+01 -.579E+02   0.199E+00 0.531E-02 -.702E+00   -.133E-03 0.293E-04 -.606E-04
   -.347E+00 -.906E-01 0.483E+02   0.374E+00 0.866E-01 -.482E+02   -.270E-01 0.556E-02 -.546E-01   -.740E-05 -.746E-05 0.253E-03
   0.506E+01 0.157E+01 -.677E+02   -.492E+01 -.156E+01 0.675E+02   -.140E+00 -.102E-01 0.174E+00   0.129E-04 0.836E-06 -.140E-03
   0.554E+01 -.112E+02 -.382E+02   -.575E+01 0.111E+02 0.378E+02   0.171E+00 0.189E+00 0.364E+00   -.224E-04 0.221E-03 -.951E-03
   0.228E+00 0.198E+01 -.426E+02   -.241E+00 -.195E+01 0.435E+02   0.132E-01 -.264E-01 -.905E+00   -.293E-04 -.265E-04 0.639E-03
   -.557E+01 0.193E+01 0.395E+02   0.554E+01 -.195E+01 -.400E+02   0.245E-01 0.170E-01 0.449E+00   0.170E-04 0.836E-05 -.963E-04
   -.120E+02 0.198E+02 0.562E+02   0.119E+02 -.194E+02 -.570E+02   0.821E-01 -.297E+00 0.844E+00   0.783E-04 0.176E-04 -.383E-03
   -.109E+01 -.203E+01 0.602E+02   0.106E+01 0.201E+01 -.596E+02   0.206E-01 0.250E-01 -.625E+00   0.395E-05 0.173E-04 0.611E-03
   0.102E+02 0.406E+02 -.253E+01   -.112E+02 -.398E+02 0.264E+01   0.997E+00 -.714E+00 0.738E-02   0.219E-04 0.313E-04 -.862E-04
   0.900E+01 0.292E+02 0.167E+02   -.100E+02 -.287E+02 -.166E+02   0.114E+01 -.685E+00 -.296E+00   -.709E-04 -.157E-03 0.106E-03
   0.103E+02 0.403E+02 -.270E+01   -.112E+02 -.395E+02 0.339E+01   0.101E+01 -.791E+00 -.553E+00   -.203E-04 -.741E-04 -.186E-05
   -.792E+01 -.443E+02 -.353E+01   0.900E+01 0.435E+02 0.358E+01   -.104E+01 0.888E+00 0.341E-01   0.155E-04 0.219E-04 0.982E-04
   -.195E+02 -.427E+02 -.857E+00   0.213E+02 0.417E+02 0.569E+00   -.176E+01 0.566E+00 0.663E-01   0.397E-04 -.311E-03 -.415E-03
   -.959E+01 -.417E+02 -.111E+01   0.106E+02 0.410E+02 0.147E+01   -.977E+00 0.709E+00 -.256E+00   -.385E-05 -.136E-04 0.272E-03
   -.406E+02 -.129E+02 -.205E+01   0.404E+02 0.116E+02 0.216E+01   0.152E+00 0.129E+01 0.137E-01   -.399E-04 -.746E-05 -.813E-04
   -.399E+02 -.575E+01 0.139E+02   0.398E+02 0.457E+01 -.141E+02   0.227E+00 0.131E+01 -.105E-01   0.221E-03 0.469E-05 0.104E-03
   -.406E+02 -.115E+02 -.284E+01   0.404E+02 0.103E+02 0.355E+01   0.178E+00 0.127E+01 -.525E+00   0.797E-04 0.560E-04 0.330E-04
   0.435E+02 0.139E+02 -.428E+00   -.433E+02 -.127E+02 0.447E+00   -.312E+00 -.124E+01 0.181E-01   0.448E-06 -.268E-04 0.677E-04
   0.472E+02 0.726E+01 0.639E+00   -.472E+02 -.540E+01 -.749E+00   0.380E+00 -.148E+01 -.150E-02   0.205E-03 0.185E-03 -.421E-03
   0.412E+02 0.120E+02 -.174E+01   -.411E+02 -.108E+02 0.205E+01   -.109E+00 -.119E+01 -.214E+00   0.199E-04 0.141E-04 0.269E-03
   0.315E+02 -.278E+02 -.386E+01   -.304E+02 0.283E+02 0.398E+01   -.114E+01 -.516E+00 -.292E-04   0.194E-04 -.260E-04 -.918E-04
   0.252E+02 -.242E+02 0.732E+01   -.246E+02 0.245E+02 -.816E+01   -.526E+00 0.584E-01 0.113E+01   -.948E-04 0.165E-04 0.179E-03
   0.307E+02 -.311E+02 -.124E+01   -.294E+02 0.315E+02 0.179E+01   -.126E+01 -.466E+00 -.427E+00   -.591E-04 0.248E-04 0.524E-05
   -.310E+02 0.307E+02 -.110E+01   0.298E+02 -.312E+02 0.960E+00   0.123E+01 0.510E+00 0.264E+00   -.200E-04 0.778E-05 0.144E-03
   -.246E+02 0.281E+02 0.626E+01   0.237E+02 -.293E+02 -.581E+01   0.505E+00 0.132E+01 -.572E+00   -.204E-03 0.788E-04 -.414E-03
   -.313E+02 0.295E+02 -.153E+01   0.302E+02 -.300E+02 0.196E+01   0.112E+01 0.484E+00 -.324E+00   -.866E-05 0.491E-05 0.264E-03
   0.384E+00 0.980E+00 -.792E+02   -.417E+00 -.118E+01 0.871E+02   0.199E-01 0.190E+00 -.784E+01   -.444E-05 0.820E-05 0.773E-04
   -.806E+01 -.125E+02 -.745E+02   0.927E+01 0.145E+02 0.822E+02   -.103E+01 -.167E+01 -.785E+01   0.157E-04 0.266E-04 -.117E-03
   -.133E+00 0.270E-02 -.758E+02   0.144E+00 -.263E-02 0.837E+02   -.119E-01 -.184E-02 -.789E+01   -.806E-06 -.123E-05 0.286E-04
   0.661E-02 0.450E+00 -.756E+02   -.158E-01 -.497E+00 0.836E+02   0.751E-02 0.441E-01 -.790E+01   -.179E-05 -.265E-05 -.188E-04
   -.216E+02 -.354E+02 0.509E+02   0.243E+02 0.407E+02 -.572E+02   -.272E+01 -.501E+01 0.580E+01   -.304E-05 0.279E-04 -.111E-03
   -.189E+00 0.239E+00 -.746E+02   0.212E+00 -.261E+00 0.824E+02   -.175E-01 0.314E-01 -.781E+01   0.339E-05 0.862E-06 0.660E-04
   0.145E+02 0.315E+02 -.282E+02   -.165E+02 -.368E+02 0.310E+02   0.228E+01 0.601E+01 -.284E+01   0.230E-04 0.615E-04 -.420E-04
 -----------------------------------------------------------------------------------------------
   -.177E+01 -.644E+01 -.115E+03   0.533E-12 -.263E-12 0.625E-12   0.176E+01 0.644E+01 0.115E+03   0.745E-04 -.228E-03 -.673E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84441      0.70410      0.42505        -0.023431      0.015004     -0.050524
      2.64076      0.62634      7.41114         0.135343     -0.020109      0.103552
      2.82435      0.68535     14.24071        -0.037394      0.025702     -0.092062
      1.87740      7.54884      6.39686        -0.002151      0.013526     -0.035544
      1.97048      7.57358     13.27333         0.161059      0.045489      0.043948
      1.88618      7.55674     20.20709        -0.028703      0.023393     -0.056412
      7.57580      2.12576      0.43655        -0.001004     -0.028735     -0.050507
      7.71025      2.04852      7.42129        -0.040637      0.123052      0.101632
      7.54178      2.10835     14.25949        -0.026905     -0.066344     -0.088164
     -2.62890      6.11901      6.35765        -0.031548      0.004661      0.007294
     -2.83185      6.19026     13.24977        -0.070444      0.037862     -0.025510
     -2.70117      6.14094     20.19623        -0.009444     -0.038618     -0.056882
      3.95453      5.47572      0.42000         0.026775      0.010412     -0.051732
      3.98620      5.49336      7.33497        -0.028426     -0.125247      0.009287
      3.94287      5.44619     14.24654         0.025610     -0.007479     -0.098110
      0.84885      2.97555      6.42417         0.028716     -0.017310     -0.037014
      0.80743      2.77570     13.28943        -0.025256     -0.150095      0.086657
      0.83494      2.88817     20.20971         0.038317      0.016349     -0.053971
      1.95149      7.63831      3.89539         0.009241     -0.016982     -0.021978
      1.81993      7.53329     10.77164         0.052646      0.092864      0.154152
      1.93528      7.59927     17.70635         0.010208     -0.017032     -0.033427
      2.93373      0.74904      2.92703         0.023596     -0.028132     -0.058683
      2.92758      0.75497      9.88831         0.079787      0.065867      0.131453
      2.89317      0.71491     16.74412         0.009693     -0.014829     -0.073031
     -2.72345      6.16702      3.85826         0.010568      0.016000     -0.004239
     -2.66284      6.12175     10.76067        -0.080862     -0.035161      0.141030
     -2.74272      6.15092     17.69451         0.005869      0.015426     -0.032312
      7.46874      2.17079      2.93594         0.010335      0.034581     -0.059589
      7.41536      2.18189      9.89521        -0.132581     -0.010579      0.130822
      7.46064      2.15672     16.75842         0.010728      0.022743     -0.066337
      0.84953      2.74788      3.92292        -0.029620     -0.013162     -0.043149
      0.79257      2.74280     10.81973         0.013572     -0.247577      0.171192
      0.82717      2.81064     17.70894        -0.019323     -0.002241     -0.024226
      3.97624      5.42235      2.92115        -0.038491     -0.002418     -0.050511
      3.95268      5.49241      9.84658        -0.099428     -0.232324     -0.227768
      3.95703      5.40381     16.75251        -0.014038      0.014197     -0.087335
     -0.82619      4.03919      1.68832         0.012840      0.010419     -0.010803
     -0.83720      4.04401      8.65358        -0.040977     -0.059685      0.047960
     -0.84414      4.02074     15.49759        -0.005019     -0.024159      0.000726
      5.65015      4.26757      5.10906         0.015530      0.019376      0.005385
      5.62486      4.23736     11.99639        -0.122092     -0.199099      0.028389
      5.63177      4.25151     18.94609        -0.022474     -0.016627     -0.014444
      1.72629      5.54940      1.68035        -0.015362      0.005830     -0.012484
      1.72689      5.56737      8.56955         0.002317     -0.053631      0.032327
      1.71208      5.52817     15.50083         0.028165      0.004695     -0.012403
      3.08057      2.76419      5.15866        -0.009662      0.001862     -0.007418
      3.06252      2.75319     12.03437         0.168398     -0.096972      0.038619
      3.07043      2.75756     18.94251         0.021459     -0.005683     -0.011668
     -0.84776      7.01469      1.65907         0.003048     -0.021669     -0.012350
     -0.89448      7.01089      8.59954         0.020131      0.026959      0.015094
     -0.87898      6.98688     15.47477        -0.008228      0.022220     -0.003536
      5.67202      1.31809      5.17315         0.001379     -0.019303      0.001473
      5.62315      1.26565     12.05844        -0.027980      0.207419      0.005222
      5.64487      1.29044     18.95822        -0.005757      0.020096     -0.010639
      5.04221      1.05188      1.61417        -0.014081     -0.007861     -0.005555
      4.93888      1.06579      8.44329         0.091569     -0.026588      0.013348
      5.01511      1.02463     15.43801        -0.025223     -0.003090     -0.030734
     -0.24145      7.28611      5.09540        -0.010388     -0.014372      0.006323
     -0.23489      7.21358     12.13156         0.274603      0.023237      0.052395
     -0.24372      7.25163     18.91636        -0.006673      0.001037      0.000730
      6.16535      3.85334      1.61706         0.010182     -0.006013     -0.006517
      6.17574      3.79921      8.47746        -0.053318      0.134793     -0.014943
      6.14965      3.84105     15.43632         0.029373     -0.022825     -0.014533
     -1.34024      4.42707      5.05731        -0.001465      0.020037      0.014707
     -1.37989      4.46880     12.11302        -0.089371      0.155943      0.047537
     -1.36282      4.44330     18.92327        -0.002629     -0.002876      0.000894
      3.16269      3.42247      1.64679         0.001219      0.019701     -0.001249
      3.17956      3.46120      8.59808        -0.140729     -0.388130     -0.040462
      3.14833      3.40145     15.47197         0.007130      0.031314     -0.027561
      1.63948      4.88667      5.02905        -0.006785     -0.002513      0.006145
      1.58246      4.82817     12.03097        -0.107663     -0.336377     -0.002349
      1.62537      4.87760     18.90488         0.006263      0.008028     -0.002498
      0.01462      0.01525      1.90839         0.000148      0.000215     -0.074652
      4.65898      8.07456      9.19050        -0.026379     -0.295517     -0.221799
      4.76800      8.27175     15.71920        -0.001164      0.005346     -0.010537
      0.01914      0.00931      5.35024        -0.002111     -0.010031      0.024669
      9.50259     -0.03500     12.13257        -0.166497     -0.288288      0.510000
      0.00667      0.00993     19.17069        -0.000670     -0.001947     -0.066948
      1.20419      2.08731      1.66214         0.002932      0.000119      0.016822
      1.17915      2.12504      8.58115        -0.211718     -0.311681      0.021697
      1.19570      2.07523     15.53609        -0.000829     -0.003611      0.040007
      3.58892      6.22970      5.08088        -0.010897     -0.020726      0.016137
      3.51090      6.08121     12.04657        -0.080747     -0.127916      0.007864
      3.58279      6.20977     18.95375        -0.000570      0.003463      0.005348
      7.17351      0.01728      1.65560        -0.001384      0.002926      0.013995
      7.10743      0.00949      8.58079         0.112622      0.024336     -0.084165
      7.14981      0.00129     15.52562         0.020098     -0.007823      0.009020
      2.39297      0.01880      5.08002         0.013244      0.005344      0.014534
      2.59023     -0.03692     12.03844         0.131727      0.000896     -0.014022
      2.39971      0.00861     18.95390        -0.002484     -0.004599      0.008136
     -3.56962      6.21578      1.64276        -0.000837     -0.003149      0.016869
     -3.41415      6.18424      8.52092        -0.156940      0.139931     -0.059707
      5.96992      6.19913     15.51691        -0.010683      0.019298     -0.003183
     -1.18159      2.06731      5.09782        -0.005066      0.018720      0.017480
      8.16362      2.24027     12.05573        -0.188024      0.117402      0.000436
     -1.19064      2.08212     18.95974         0.002372     -0.001327      0.011429
      0.03176      5.52136      6.80747        -0.009708     -0.007328      0.031261
      0.01003      5.49273     13.82923         0.027802     -0.025312     -0.006810
      0.01842      5.52240     20.68176        -0.000458     -0.001628      0.008046
      4.76706      2.84816      6.79306         0.003778     -0.014803     -0.035847
      4.75327      2.77332     13.77021        -0.034821      0.015957      0.051579
      4.77465      2.78118     20.65707        -0.000070      0.001607      0.016195
      4.80184      2.76290      3.37819         0.000034     -0.001514      0.009730
      4.78813      2.71350     10.26964        -0.039221      0.055320     -0.075696
      4.78696      2.75674     17.24510         0.000028      0.000724     -0.003013
      0.00244      5.56292      3.35208        -0.001686      0.000336      0.007767
     -0.00159      5.56760     10.29112         0.009147      0.021803     -0.011320
     -0.00827      5.52456     17.22978        -0.003334      0.004930      0.011196
      3.68828      0.27245      1.65387         0.005334      0.037759      0.120078
      3.60416      0.26648      8.57737         0.096839     -0.104709     -0.229009
      3.65955      0.24778     15.48072         0.054543     -0.034675      0.142571
      1.11779      8.05469      5.13694         0.036788      0.034189      0.082109
      1.11226      8.01706     12.06594         0.046678     -0.495385     -0.221311
      1.10889      8.03254     18.95044         0.025723     -0.033265      0.104247
      7.51639      3.06947      1.66732        -0.029515     -0.011565      0.123314
      7.53240      3.03817      8.60433         0.129793      0.128724     -0.246094
      7.49768      3.05277     15.49475        -0.047816      0.077259      0.193536
     -2.68268      5.22365      5.08876        -0.032930     -0.029460      0.036965
     -2.74812      5.23275     12.03325         0.371359      0.380985     -0.111617
     -2.71571      5.22464     18.94351         0.026357      0.042029      0.099073
      3.16930      4.98510      1.66664         0.019718     -0.025826      0.122743
      3.17516      5.01500      8.56536         0.092398      0.370779      0.287784
      3.15696      4.96427     15.50069        -0.040814     -0.036423      0.122257
      1.63449      3.32727      5.12517        -0.006569     -0.027212      0.123529
      1.60571      3.25772     12.04966        -0.385458      0.161201     -0.115227
      1.62541      3.31590     18.94430        -0.047872     -0.009717      0.111622
     -4.75921      8.25773      6.32832        -0.013295     -0.014556      0.027652
      0.09838      0.20715     13.07493         0.175780      0.352062     -0.185074
      0.00817      0.00991     20.14842        -0.000388     -0.001803      0.055011
      0.01373      0.00945      2.88527        -0.001709     -0.003249      0.063567
      0.30121      0.60369     11.47741         0.017706      0.235257     -0.453136
      4.77050      8.26821     16.69998         0.005497      0.008912     -0.060123
      4.33605      7.21081      9.58736         0.244106      0.778971     -0.074114
 -----------------------------------------------------------------------------------
    total drift:                               -0.002374      0.002434     -0.001849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.94187864 eV

  energy  without entropy=     -940.94187864  energy(sigma->0) =     -940.94187864
 
 d Force = 0.1200330E+00[ 0.662E-01, 0.174E+00]  d Energy = 0.1206067E+00-0.574E-03
 d Force = 0.3622208E+01[ 0.318E+01, 0.406E+01]  d Ewald  = 0.3623328E+01-0.112E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.96281     -3.71915     -0.70033
     -3.71915    -50.25657     -0.95200
     -0.70033     -0.95200    -51.46827
  FORCES: max atom, RMS     0.819680    0.184781
  FORCE total and by dimension    2.131004    0.778971
  Stress total and by dimension   86.634833   51.468270
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.219E+00   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5712
 eigenvalue spectrum of G is  4.3494  0.2497  0.1144


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.00

 real space projection operators:
  total allocation   :      61459.73 KBytes
  max/ min on nodes  :       5756.70       4785.55

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time   18.29: real time   18.45


----------------------------------------- Iteration    8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.82: real time    1.83
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.94: real time    1.95

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.6138976E-01  (-0.8193584E+00)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8871728 magnetization 

 Broyden mixing:
  rms(total) = 0.16581E+00    rms(broyden)= 0.16569E+00
  rms(prec ) = 0.16768E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17322.60150208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83107971
  PAW double counting   =    101756.73446284  -101753.08906853
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8041.37437975
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.88048851 eV

  energy without entropy =     -940.88048851  energy(sigma->0) =     -940.88048851


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.26
  RMM-DIIS:  cpu time    0.73: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.22

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2493409E-01  (-0.3447598E-01)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8837694 magnetization 

 Broyden mixing:
  rms(total) = 0.56226E-01    rms(broyden)= 0.56153E-01
  rms(prec ) = 0.59193E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1805
  1.1805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.22874227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87467860
  PAW double counting   =    101820.68290162  -101817.06679625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.78638360
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.90542259 eV

  energy without entropy =     -940.90542259  energy(sigma->0) =     -940.90542259


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.28

 eigenvalue-minimisations  :  4252
 total energy-change (2. order) : 0.6216961E-02  (-0.1497649E-02)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8836355 magnetization 

 Broyden mixing:
  rms(total) = 0.27878E-01    rms(broyden)= 0.27859E-01
  rms(prec ) = 0.29778E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5335
  0.9833  2.0837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.34295106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87776491
  PAW double counting   =    101831.69416067  -101828.09821613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.64888333
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89920563 eV

  energy without entropy =     -940.89920563  energy(sigma->0) =     -940.89920563


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.02: real time    0.02
    EDDIAG:  cpu time    0.24: real time    0.25
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.25

 eigenvalue-minimisations  :  4251
 total energy-change (2. order) : 0.1763588E-02  (-0.7203679E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8843407 magnetization 

 Broyden mixing:
  rms(total) = 0.69517E-02    rms(broyden)= 0.69353E-02
  rms(prec ) = 0.79683E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4589
  2.2358  1.0705  1.0705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.40555775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87709935
  PAW double counting   =    101840.02536445  -101836.44291003
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.57035737
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89744204 eV

  energy without entropy =     -940.89744204  energy(sigma->0) =     -940.89744204


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.71

 eigenvalue-minimisations  :  6970
 total energy-change (2. order) : 0.1815625E-03  (-0.1135434E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8836404 magnetization 

 Broyden mixing:
  rms(total) = 0.39405E-02    rms(broyden)= 0.39359E-02
  rms(prec ) = 0.44052E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3925
  2.4510  0.9584  1.0804  1.0804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.45263397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87992509
  PAW double counting   =    101842.56829524  -101838.98539445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52637170
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89726048 eV

  energy without entropy =     -940.89726048  energy(sigma->0) =     -940.89726048


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.28: real time    1.29
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.01: real time    0.01
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.74

 eigenvalue-minimisations  :  7162
 total energy-change (2. order) : 0.2751822E-04  (-0.1838237E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8832221 magnetization 

 Broyden mixing:
  rms(total) = 0.21304E-02    rms(broyden)= 0.21295E-02
  rms(prec ) = 0.24396E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5564
  2.7638  2.0559  0.9671  0.9671  1.0282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.45478741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87970661
  PAW double counting   =    101843.58094621  -101839.99487962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.52713806
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89723296 eV

  energy without entropy =     -940.89723296  energy(sigma->0) =     -940.89723296


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.16: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.68

 eigenvalue-minimisations  :  6696
 total energy-change (2. order) : 0.1184695E-04  (-0.1120888E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8830186 magnetization 

 Broyden mixing:
  rms(total) = 0.72317E-03    rms(broyden)= 0.72234E-03
  rms(prec ) = 0.85174E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5680
  2.6892  2.2035  1.3029  1.3029  0.9129  0.9963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.47057895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88041030
  PAW double counting   =    101843.86826649  -101840.27486411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51937416
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89722112 eV

  energy without entropy =     -940.89722112  energy(sigma->0) =     -940.89722112


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.25: real time    1.27
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.74

 eigenvalue-minimisations  :  6899
 total energy-change (2. order) :-0.1798413E-05  (-0.4572499E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8829711 magnetization 

 Broyden mixing:
  rms(total) = 0.49920E-03    rms(broyden)= 0.49863E-03
  rms(prec ) = 0.55652E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5647
  3.0760  2.0542  2.0542  1.0446  0.9510  0.9510  0.8221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.47714995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88052868
  PAW double counting   =    101843.46306709  -101839.86868374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51390430
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89722291 eV

  energy without entropy =     -940.89722291  energy(sigma->0) =     -940.89722291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.09: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.60

 eigenvalue-minimisations  :  6053
 total energy-change (2. order) :-0.7635535E-06  (-0.1749905E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8829691 magnetization 

 Broyden mixing:
  rms(total) = 0.19403E-03    rms(broyden)= 0.19370E-03
  rms(prec ) = 0.20795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6166
  3.4559  2.6369  1.7224  1.2171  0.9587  0.9587  1.0200  0.9630

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.48137734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88057602
  PAW double counting   =    101843.21476941  -101839.61914568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.51096539
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89722368 eV

  energy without entropy =     -940.89722368  energy(sigma->0) =     -940.89722368


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    0.69: real time    0.70
    ORTHCH:  cpu time    0.10: real time    0.10
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.12

 eigenvalue-minimisations  :  3086
 total energy-change (2. order) :-0.6773917E-07  (-0.1914357E-06)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8829691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.44948117
  -Hartree energ DENC   =    -17323.48390085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88073148
  PAW double counting   =    101843.19198766  -101839.59584399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.50911735
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.89722375 eV

  energy without entropy =     -940.89722375  energy(sigma->0) =     -940.89722375


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2395       2 -71.6864       3 -71.5213       4 -71.3844       5 -71.6972
       6 -71.2673       7 -71.2219       8 -71.6637       9 -71.5498      10 -71.4409
      11 -71.6473      12 -71.2712      13 -71.2412      14 -71.5924      15 -71.5211
      16 -71.4071      17 -71.7052      18 -71.2593      19 -71.3279      20 -71.8302
      21 -71.2971      22 -71.2721      23 -71.6265      24 -71.4233      25 -71.3652
      26 -71.8038      27 -71.2960      28 -71.2601      29 -71.6670      30 -71.4453
      31 -71.3256      32 -71.9100      33 -71.3003      34 -71.2698      35 -71.7670
      36 -71.4358      37 -71.4731      38 -71.8501      39 -71.7291      40 -71.6266
      41 -71.9676      42 -71.5043      43 -71.4800      44 -71.7887      45 -71.7282
      46 -71.6258      47 -71.9500      48 -71.5054      49 -71.4845      50 -71.8769
      51 -71.7144      52 -71.5957      53 -72.0199      54 -71.5044      55 -71.4588
      56 -71.8280      57 -71.6731      58 -71.5720      59 -72.1279      60 -71.4867
      61 -71.4461      62 -71.8346      63 -71.6946      64 -71.5825      65 -72.0294
      66 -71.4881      67 -71.4583      68 -71.7674      69 -71.6814      70 -71.5778
      71 -72.1267      72 -71.4843      73 -70.9365      74 -70.6063      75 -71.1377
      76 -71.1192      77 -74.8550      78 -70.9548      79 -44.3511      80 -45.0252
      81 -44.5037      82 -44.4762      83 -45.0958      84 -44.3622      85 -44.3419
      86 -44.6119      87 -44.5191      88 -44.5060      89 -45.0550      90 -44.3654
      91 -44.3319      92 -44.7809      93 -44.5272      94 -44.5115      95 -45.0702
      96 -44.3611      97 -44.9313      98 -44.9537      99 -44.6679     100 -44.7303
     101 -44.9087     102 -44.5561     103 -44.7421     104 -45.0457     105 -44.7877
     106 -44.5946     107 -45.1117     108 -44.6860     109 -86.2977     110 -86.6924
     111 -86.5204     112 -86.4053     113 -86.8281     114 -86.3235     115 -86.2886
     116 -86.6859     117 -86.5363     118 -86.4325     119 -86.7801     120 -86.3238
     121 -86.2977     122 -86.6652     123 -86.5255     124 -86.4222     125 -86.8476
     126 -86.3220     127 -35.8058     128 -38.4809     129 -35.6514     130 -35.6456
     131 -38.3336     132 -35.8053     133 -35.4557
 
 
 
 E-fermi :   2.2643     XC(G=0): -10.0051     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2274      2.00000
      2     -36.2234      2.00000
      3     -36.2172      2.00000
      4     -36.2051      2.00000
      5     -36.1572      2.00000
      6     -36.1307      2.00000
      7     -36.0766      2.00000
      8     -36.0366      2.00000
      9     -36.0285      2.00000
     10     -35.9018      2.00000
     11     -35.8977      2.00000
     12     -35.8646      2.00000
     13     -35.8460      2.00000
     14     -35.8070      2.00000
     15     -35.7778      2.00000
     16     -35.7381      2.00000
     17     -35.7160      2.00000
     18     -35.6760      2.00000
     19     -35.6534      2.00000
     20     -35.6464      2.00000
     21     -35.6332      2.00000
     22     -35.6329      2.00000
     23     -35.6285      2.00000
     24     -35.6006      2.00000
     25     -35.4905      2.00000
     26     -35.4871      2.00000
     27     -35.4854      2.00000
     28     -35.4739      2.00000
     29     -35.4657      2.00000
     30     -35.4568      2.00000
     31     -19.5445      2.00000
     32     -18.6261      2.00000
     33     -18.5432      2.00000
     34     -18.5142      2.00000
     35     -18.3718      2.00000
     36     -18.3645      2.00000
     37     -18.3112      2.00000
     38     -18.2496      2.00000
     39     -18.1965      2.00000
     40     -18.1763      2.00000
     41     -18.1558      2.00000
     42     -18.0990      2.00000
     43     -18.0783      2.00000
     44     -18.0660      2.00000
     45     -18.0111      2.00000
     46     -18.0080      2.00000
     47     -17.9850      2.00000
     48     -17.9047      2.00000
     49     -17.9001      2.00000
     50     -17.6461      2.00000
     51     -17.5913      2.00000
     52     -17.5247      2.00000
     53     -17.4877      2.00000
     54     -17.4484      2.00000
     55     -17.4289      2.00000
     56     -17.3867      2.00000
     57     -17.3784      2.00000
     58     -17.3580      2.00000
     59     -17.3493      2.00000
     60     -17.3211      2.00000
     61     -17.3174      2.00000
     62     -17.2764      2.00000
     63     -17.2706      2.00000
     64     -17.2635      2.00000
     65     -17.2567      2.00000
     66     -17.2319      2.00000
     67     -17.2293      2.00000
     68     -17.1982      2.00000
     69     -17.1688      2.00000
     70     -17.1591      2.00000
     71     -17.1487      2.00000
     72     -17.1339      2.00000
     73     -17.1319      2.00000
     74     -17.1140      2.00000
     75     -17.1050      2.00000
     76     -17.0928      2.00000
     77     -17.0747      2.00000
     78     -17.0703      2.00000
     79     -17.0539      2.00000
     80     -17.0498      2.00000
     81     -17.0288      2.00000
     82     -17.0267      2.00000
     83     -17.0161      2.00000
     84     -17.0091      2.00000
     85     -16.9999      2.00000
     86     -16.9952      2.00000
     87     -16.9821      2.00000
     88     -16.9706      2.00000
     89     -16.9602      2.00000
     90     -16.9528      2.00000
     91     -16.9277      2.00000
     92     -16.9249      2.00000
     93     -16.9235      2.00000
     94     -16.9080      2.00000
     95     -16.9020      2.00000
     96     -16.8843      2.00000
     97     -16.8740      2.00000
     98     -16.8640      2.00000
     99     -16.8514      2.00000
    100     -16.8465      2.00000
    101     -16.8358      2.00000
    102     -16.8306      2.00000
    103     -16.8247      2.00000
    104     -16.8087      2.00000
    105     -16.8004      2.00000
    106     -16.7972      2.00000
    107     -16.7899      2.00000
    108     -16.7728      2.00000
    109     -16.7615      2.00000
    110     -16.7583      2.00000
    111     -16.7391      2.00000
    112     -16.7301      2.00000
    113     -16.7269      2.00000
    114     -16.7225      2.00000
    115     -16.7166      2.00000
    116     -16.7029      2.00000
    117     -16.6959      2.00000
    118     -16.6736      2.00000
    119     -16.6594      2.00000
    120     -16.6581      2.00000
    121     -16.6345      2.00000
    122     -16.6256      2.00000
    123     -16.6229      2.00000
    124     -16.5995      2.00000
    125     -16.5966      2.00000
    126     -16.5901      2.00000
    127     -16.5876      2.00000
    128     -16.5826      2.00000
    129     -16.5506      2.00000
    130     -16.5483      2.00000
    131     -16.5307      2.00000
    132     -16.5259      2.00000
    133     -16.5172      2.00000
    134     -16.4722      2.00000
    135     -16.4287      2.00000
    136     -16.4262      2.00000
    137     -16.4160      2.00000
    138     -16.3688      2.00000
    139     -16.3641      2.00000
    140     -15.6927      2.00000
    141     -15.6487      2.00000
    142     -15.6268      2.00000
    143     -15.6092      2.00000
    144     -15.5493      2.00000
    145     -15.5043      2.00000
    146     -15.4767      2.00000
    147     -15.4465      2.00000
    148     -15.4397      2.00000
    149     -15.3915      2.00000
    150     -15.3764      2.00000
    151     -15.3620      2.00000
    152     -15.3474      2.00000
    153     -15.3298      2.00000
    154     -15.3250      2.00000
    155     -15.3184      2.00000
    156     -15.3048      2.00000
    157     -15.2983      2.00000
    158     -15.2775      2.00000
    159     -15.2677      2.00000
    160     -15.2370      2.00000
    161     -15.1969      2.00000
    162     -15.1879      2.00000
    163     -15.1837      2.00000
    164     -15.1695      2.00000
    165     -15.1586      2.00000
    166     -15.1516      2.00000
    167     -15.1266      2.00000
    168     -15.1228      2.00000
    169     -15.0997      2.00000
    170     -15.0911      2.00000
    171     -15.0843      2.00000
    172     -15.0767      2.00000
    173     -15.0651      2.00000
    174     -15.0590      2.00000
    175     -15.0449      2.00000
    176     -15.0161      2.00000
    177     -15.0103      2.00000
    178     -15.0005      2.00000
    179     -14.9851      2.00000
    180     -14.9814      2.00000
    181     -14.9653      2.00000
    182     -14.9235      2.00000
    183     -14.9147      2.00000
    184     -14.9141      2.00000
    185     -14.9052      2.00000
    186     -14.8962      2.00000
    187     -14.8908      2.00000
    188     -14.8500      2.00000
    189     -14.8442      2.00000
    190     -14.8416      2.00000
    191     -14.7767      2.00000
    192     -14.7716      2.00000
    193     -14.7499      2.00000
    194     -14.6866      2.00000
    195     -14.6478      2.00000
    196     -14.5263      2.00000
    197     -14.4691      2.00000
    198     -14.3323      2.00000
    199      -7.6328      2.00000
    200      -5.4675      2.00000
    201      -5.2061      2.00000
    202      -5.1936      2.00000
    203      -5.1592      2.00000
    204      -5.0873      2.00000
    205      -5.0266      2.00000
    206      -5.0142      2.00000
    207      -4.9556      2.00000
    208      -4.8785      2.00000
    209      -4.8712      2.00000
    210      -4.8257      2.00000
    211      -4.7808      2.00000
    212      -4.7668      2.00000
    213      -4.6776      2.00000
    214      -4.6710      2.00000
    215      -4.6601      2.00000
    216      -4.6117      2.00000
    217      -4.6061      2.00000
    218      -3.6420      2.00000
    219      -3.3203      2.00000
    220      -3.2858      2.00000
    221      -3.2495      2.00000
    222      -3.1684      2.00000
    223      -3.1260      2.00000
    224      -3.1061      2.00000
    225      -3.0377      2.00000
    226      -3.0247      2.00000
    227      -3.0144      2.00000
    228      -2.9568      2.00000
    229      -2.9352      2.00000
    230      -2.9153      2.00000
    231      -2.9113      2.00000
    232      -2.8826      2.00000
    233      -2.8661      2.00000
    234      -2.8542      2.00000
    235      -2.8388      2.00000
    236      -2.8244      2.00000
    237      -2.8214      2.00000
    238      -2.7992      2.00000
    239      -2.7876      2.00000
    240      -2.7765      2.00000
    241      -2.7698      2.00000
    242      -2.7678      2.00000
    243      -2.7575      2.00000
    244      -2.7196      2.00000
    245      -2.7002      2.00000
    246      -2.6736      2.00000
    247      -2.6586      2.00000
    248      -2.6360      2.00000
    249      -2.6228      2.00000
    250      -2.6136      2.00000
    251      -2.6005      2.00000
    252      -2.5896      2.00000
    253      -2.5766      2.00000
    254      -2.5359      2.00000
    255      -2.5012      2.00000
    256      -2.4957      2.00000
    257      -2.4860      2.00000
    258      -2.4763      2.00000
    259      -2.4602      2.00000
    260      -2.4503      2.00000
    261      -2.4059      2.00000
    262      -2.3838      2.00000
    263      -2.3607      2.00000
    264      -2.3558      2.00000
    265      -2.3499      2.00000
    266      -2.3088      2.00000
    267      -2.2945      2.00000
    268      -2.2890      2.00000
    269      -2.2169      2.00000
    270      -2.2120      2.00000
    271      -2.2097      2.00000
    272      -2.1862      2.00000
    273      -2.1827      2.00000
    274      -2.1739      2.00000
    275      -2.0163      2.00000
    276      -1.9979      2.00000
    277      -1.9412      2.00000
    278      -1.6685      2.00000
    279      -1.3611      2.00000
    280      -1.2319      2.00000
    281      -1.0726      2.00000
    282      -1.0387      2.00000
    283      -1.0257      2.00000
    284      -0.9856      2.00000
    285      -0.9113      2.00000
    286      -0.8993      2.00000
    287      -0.8858      2.00000
    288      -0.8587      2.00000
    289      -0.8517      2.00000
    290      -0.8225      2.00000
    291      -0.7567      2.00000
    292      -0.7311      2.00000
    293      -0.7240      2.00000
    294      -0.7090      2.00000
    295      -0.6772      2.00000
    296      -0.6510      2.00000
    297      -0.6337      2.00000
    298      -0.6235      2.00000
    299      -0.6182      2.00000
    300      -0.6085      2.00000
    301      -0.5763      2.00000
    302      -0.5716      2.00000
    303      -0.5610      2.00000
    304      -0.5232      2.00000
    305      -0.5163      2.00000
    306      -0.4717      2.00000
    307      -0.4539      2.00000
    308      -0.4476      2.00000
    309      -0.4091      2.00000
    310      -0.4056      2.00000
    311      -0.3987      2.00000
    312      -0.3878      2.00000
    313      -0.3800      2.00000
    314      -0.3657      2.00000
    315      -0.3587      2.00000
    316      -0.3385      2.00000
    317      -0.3374      2.00000
    318      -0.3110      2.00000
    319      -0.2968      2.00000
    320      -0.2902      2.00000
    321      -0.2644      2.00000
    322      -0.2418      2.00000
    323      -0.2253      2.00000
    324      -0.2228      2.00000
    325      -0.1897      2.00000
    326      -0.1880      2.00000
    327      -0.1351      2.00000
    328      -0.1300      2.00000
    329      -0.1247      2.00000
    330      -0.1006      2.00000
    331      -0.0957      2.00000
    332      -0.0740      2.00000
    333      -0.0432      2.00000
    334      -0.0244      2.00000
    335      -0.0141      2.00000
    336       0.0078      2.00000
    337       0.0257      2.00000
    338       0.0336      2.00000
    339       0.0532      2.00000
    340       0.0597      2.00000
    341       0.0766      2.00000
    342       0.1575      2.00000
    343       0.1734      2.00000
    344       0.1769      2.00000
    345       0.1888      2.00000
    346       0.2074      2.00000
    347       0.2204      2.00000
    348       0.2380      2.00000
    349       0.2676      2.00000
    350       0.2723      2.00000
    351       0.2762      2.00000
    352       0.2847      2.00000
    353       0.2910      2.00000
    354       0.3096      2.00000
    355       0.3555      2.00000
    356       0.3668      2.00000
    357       0.3675      2.00000
    358       0.4023      2.00000
    359       0.4161      2.00000
    360       0.4308      2.00000
    361       0.4445      2.00000
    362       0.4541      2.00000
    363       0.5115      2.00000
    364       0.5156      2.00000
    365       0.5532      2.00000
    366       0.6309      2.00000
    367       0.6337      2.00000
    368       0.7668      2.00000
    369       0.8500      2.00000
    370       0.9128      2.00000
    371       0.9311      2.00000
    372       0.9483      2.00000
    373       0.9904      2.00000
    374       1.0174      2.00000
    375       1.0316      2.00000
    376       1.0389      2.00000
    377       1.0528      2.00000
    378       1.0623      2.00000
    379       1.0992      2.00000
    380       1.1060      2.00000
    381       1.1283      2.00000
    382       1.1377      2.00000
    383       1.1473      2.00000
    384       1.1614      2.00000
    385       1.1721      2.00000
    386       1.1794      2.00000
    387       1.1963      2.00000
    388       1.2061      2.00000
    389       1.2328      2.00000
    390       1.2413      2.00000
    391       1.2799      2.00000
    392       1.2935      2.00000
    393       1.3114      2.00000
    394       1.3183      2.00000
    395       1.3296      2.00000
    396       1.3595      2.00000
    397       1.3737      2.00000
    398       1.4129      2.00000
    399       1.4197      2.00000
    400       1.4239      2.00000
    401       1.4479      2.00000
    402       1.4621      2.00000
    403       1.4648      2.00000
    404       1.4701      2.00000
    405       1.4853      2.00000
    406       1.4980      2.00000
    407       1.5058      2.00000
    408       1.5611      2.00000
    409       1.5675      2.00000
    410       1.5710      2.00000
    411       1.5810      2.00000
    412       1.6124      2.00000
    413       1.6192      2.00000
    414       1.6498      2.00000
    415       1.6535      2.00000
    416       1.6796      2.00000
    417       1.7043      2.00000
    418       1.7170      2.00000
    419       1.7308      2.00000
    420       1.7489      2.00000
    421       1.7511      2.00000
    422       1.7804      2.00000
    423       1.8302      2.00000
    424       1.8348      2.00000
    425       1.8435      2.00000
    426       1.8862      2.00000
    427       1.8903      2.00000
    428       1.9198      2.00000
    429       1.9349      2.00000
    430       1.9708      2.00000
    431       1.9736      2.00000
    432       1.9879      2.00000
    433       6.6769      0.00000
    434       7.4506      0.00000
    435       7.6749      0.00000
    436       8.0230      0.00000
    437       8.1184      0.00000
    438       8.1584      0.00000
    439       8.1740      0.00000
    440       8.3597      0.00000
    441       8.3975      0.00000
    442       8.4710      0.00000
    443       8.5202      0.00000
    444       8.5318      0.00000
    445       8.5784      0.00000
    446       8.6129      0.00000
    447       8.6220      0.00000
    448       8.6438      0.00000
    449       8.6823      0.00000
    450       8.7032      0.00000
    451       8.7139      0.00000
    452       8.7252      0.00000
    453       8.7353      0.00000
    454       8.7468      0.00000
    455       8.8414      0.00000
    456       8.8469      0.00000
    457       8.8984      0.00000
    458       8.9099      0.00000
    459       8.9239      0.00000
    460       8.9266      0.00000
    461       8.9304      0.00000
    462       8.9470      0.00000
    463       8.9617      0.00000
    464       8.9827      0.00000
    465       8.9987      0.00000
    466       9.0092      0.00000
    467       9.0292      0.00000
    468       9.0333      0.00000
    469       9.0529      0.00000
    470       9.1292      0.00000
    471       9.1471      0.00000
    472       9.1715      0.00000
    473       9.1977      0.00000
    474       9.2058      0.00000
    475       9.2174      0.00000
    476       9.2261      0.00000
    477       9.2484      0.00000
    478       9.2777      0.00000
    479       9.2905      0.00000
    480       9.2926      0.00000
    481       9.2961      0.00000
    482       9.3052      0.00000
    483       9.3180      0.00000
    484       9.3329      0.00000
    485       9.3466      0.00000
    486       9.3806      0.00000
    487       9.4189      0.00000
    488       9.4409      0.00000
    489       9.4559      0.00000
    490       9.4605      0.00000
    491       9.4661      0.00000
    492       9.4786      0.00000
    493       9.4885      0.00000
    494       9.4974      0.00000
    495       9.5113      0.00000
    496       9.5282      0.00000
    497       9.5359      0.00000
    498       9.5524      0.00000
    499       9.5771      0.00000
    500       9.5934      0.00000
    501       9.6082      0.00000
    502       9.6188      0.00000
    503       9.6400      0.00000
    504       9.6422      0.00000
    505       9.6486      0.00000
    506       9.6754      0.00000
    507       9.6844      0.00000
    508       9.6938      0.00000
    509       9.7133      0.00000
    510       9.7189      0.00000
    511       9.7302      0.00000
    512       9.7531      0.00000
    513       9.7641      0.00000
    514       9.7838      0.00000
    515       9.7871      0.00000
    516       9.8149      0.00000
    517       9.8285      0.00000
    518       9.8345      0.00000
    519       9.8502      0.00000
    520       9.8584      0.00000
    521       9.8839      0.00000
    522       9.8920      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2272      2.00000
      2     -36.2236      2.00000
      3     -36.2172      2.00000
      4     -36.2051      2.00000
      5     -36.1572      2.00000
      6     -36.1307      2.00000
      7     -36.0766      2.00000
      8     -36.0366      2.00000
      9     -36.0285      2.00000
     10     -35.9018      2.00000
     11     -35.8977      2.00000
     12     -35.8646      2.00000
     13     -35.8460      2.00000
     14     -35.8070      2.00000
     15     -35.7778      2.00000
     16     -35.7381      2.00000
     17     -35.7160      2.00000
     18     -35.6760      2.00000
     19     -35.6534      2.00000
     20     -35.6464      2.00000
     21     -35.6332      2.00000
     22     -35.6329      2.00000
     23     -35.6285      2.00000
     24     -35.6006      2.00000
     25     -35.4905      2.00000
     26     -35.4871      2.00000
     27     -35.4854      2.00000
     28     -35.4739      2.00000
     29     -35.4657      2.00000
     30     -35.4568      2.00000
     31     -19.5493      2.00000
     32     -18.6503      2.00000
     33     -18.5107      2.00000
     34     -18.4881      2.00000
     35     -18.4150      2.00000
     36     -18.3411      2.00000
     37     -18.2842      2.00000
     38     -18.2700      2.00000
     39     -18.2075      2.00000
     40     -18.1722      2.00000
     41     -18.1475      2.00000
     42     -18.1092      2.00000
     43     -18.0807      2.00000
     44     -18.0600      2.00000
     45     -18.0368      2.00000
     46     -18.0017      2.00000
     47     -17.9772      2.00000
     48     -17.9259      2.00000
     49     -17.8727      2.00000
     50     -17.6287      2.00000
     51     -17.5832      2.00000
     52     -17.5368      2.00000
     53     -17.4701      2.00000
     54     -17.4542      2.00000
     55     -17.4160      2.00000
     56     -17.3927      2.00000
     57     -17.3740      2.00000
     58     -17.3630      2.00000
     59     -17.3419      2.00000
     60     -17.3244      2.00000
     61     -17.3039      2.00000
     62     -17.2948      2.00000
     63     -17.2796      2.00000
     64     -17.2604      2.00000
     65     -17.2417      2.00000
     66     -17.2375      2.00000
     67     -17.2247      2.00000
     68     -17.2025      2.00000
     69     -17.1774      2.00000
     70     -17.1586      2.00000
     71     -17.1483      2.00000
     72     -17.1400      2.00000
     73     -17.1302      2.00000
     74     -17.1254      2.00000
     75     -17.1013      2.00000
     76     -17.0950      2.00000
     77     -17.0862      2.00000
     78     -17.0757      2.00000
     79     -17.0552      2.00000
     80     -17.0536      2.00000
     81     -17.0405      2.00000
     82     -17.0340      2.00000
     83     -17.0239      2.00000
     84     -17.0172      2.00000
     85     -16.9961      2.00000
     86     -16.9888      2.00000
     87     -16.9781      2.00000
     88     -16.9621      2.00000
     89     -16.9574      2.00000
     90     -16.9493      2.00000
     91     -16.9360      2.00000
     92     -16.9208      2.00000
     93     -16.9181      2.00000
     94     -16.9092      2.00000
     95     -16.9030      2.00000
     96     -16.8929      2.00000
     97     -16.8875      2.00000
     98     -16.8650      2.00000
     99     -16.8519      2.00000
    100     -16.8438      2.00000
    101     -16.8375      2.00000
    102     -16.8291      2.00000
    103     -16.8255      2.00000
    104     -16.8070      2.00000
    105     -16.7862      2.00000
    106     -16.7796      2.00000
    107     -16.7736      2.00000
    108     -16.7677      2.00000
    109     -16.7622      2.00000
    110     -16.7584      2.00000
    111     -16.7433      2.00000
    112     -16.7326      2.00000
    113     -16.7297      2.00000
    114     -16.7246      2.00000
    115     -16.7213      2.00000
    116     -16.7138      2.00000
    117     -16.7024      2.00000
    118     -16.6836      2.00000
    119     -16.6645      2.00000
    120     -16.6425      2.00000
    121     -16.6368      2.00000
    122     -16.6259      2.00000
    123     -16.6181      2.00000
    124     -16.6090      2.00000
    125     -16.5999      2.00000
    126     -16.5928      2.00000
    127     -16.5818      2.00000
    128     -16.5773      2.00000
    129     -16.5579      2.00000
    130     -16.5434      2.00000
    131     -16.5279      2.00000
    132     -16.5277      2.00000
    133     -16.4965      2.00000
    134     -16.4863      2.00000
    135     -16.4460      2.00000
    136     -16.4132      2.00000
    137     -16.3978      2.00000
    138     -16.3789      2.00000
    139     -16.3674      2.00000
    140     -15.6849      2.00000
    141     -15.6583      2.00000
    142     -15.6297      2.00000
    143     -15.5799      2.00000
    144     -15.5400      2.00000
    145     -15.5150      2.00000
    146     -15.4919      2.00000
    147     -15.4637      2.00000
    148     -15.4220      2.00000
    149     -15.3885      2.00000
    150     -15.3732      2.00000
    151     -15.3632      2.00000
    152     -15.3407      2.00000
    153     -15.3310      2.00000
    154     -15.3215      2.00000
    155     -15.3165      2.00000
    156     -15.3014      2.00000
    157     -15.2912      2.00000
    158     -15.2770      2.00000
    159     -15.2655      2.00000
    160     -15.2566      2.00000
    161     -15.2211      2.00000
    162     -15.2056      2.00000
    163     -15.1808      2.00000
    164     -15.1732      2.00000
    165     -15.1603      2.00000
    166     -15.1489      2.00000
    167     -15.1431      2.00000
    168     -15.1233      2.00000
    169     -15.1113      2.00000
    170     -15.1012      2.00000
    171     -15.0929      2.00000
    172     -15.0815      2.00000
    173     -15.0774      2.00000
    174     -15.0448      2.00000
    175     -15.0381      2.00000
    176     -15.0206      2.00000
    177     -15.0173      2.00000
    178     -15.0054      2.00000
    179     -14.9856      2.00000
    180     -14.9838      2.00000
    181     -14.9519      2.00000
    182     -14.9339      2.00000
    183     -14.9297      2.00000
    184     -14.9081      2.00000
    185     -14.8914      2.00000
    186     -14.8845      2.00000
    187     -14.8705      2.00000
    188     -14.8512      2.00000
    189     -14.8448      2.00000
    190     -14.8191      2.00000
    191     -14.7808      2.00000
    192     -14.7697      2.00000
    193     -14.7456      2.00000
    194     -14.6757      2.00000
    195     -14.6364      2.00000
    196     -14.5114      2.00000
    197     -14.4749      2.00000
    198     -14.3238      2.00000
    199      -7.6340      2.00000
    200      -5.3778      2.00000
    201      -5.2663      2.00000
    202      -5.1861      2.00000
    203      -5.1398      2.00000
    204      -5.0383      2.00000
    205      -5.0273      2.00000
    206      -5.0024      2.00000
    207      -4.9340      2.00000
    208      -4.9079      2.00000
    209      -4.8874      2.00000
    210      -4.8320      2.00000
    211      -4.7962      2.00000
    212      -4.7825      2.00000
    213      -4.7142      2.00000
    214      -4.6870      2.00000
    215      -4.6663      2.00000
    216      -4.6220      2.00000
    217      -4.5529      2.00000
    218      -3.7584      2.00000
    219      -3.4071      2.00000
    220      -3.4041      2.00000
    221      -3.2680      2.00000
    222      -3.1995      2.00000
    223      -3.1528      2.00000
    224      -3.1117      2.00000
    225      -3.0938      2.00000
    226      -3.0797      2.00000
    227      -3.0465      2.00000
    228      -3.0110      2.00000
    229      -2.9816      2.00000
    230      -2.9753      2.00000
    231      -2.9593      2.00000
    232      -2.9432      2.00000
    233      -2.8998      2.00000
    234      -2.8780      2.00000
    235      -2.8537      2.00000
    236      -2.8204      2.00000
    237      -2.7956      2.00000
    238      -2.7859      2.00000
    239      -2.7692      2.00000
    240      -2.7646      2.00000
    241      -2.7491      2.00000
    242      -2.7429      2.00000
    243      -2.7123      2.00000
    244      -2.6835      2.00000
    245      -2.6786      2.00000
    246      -2.6711      2.00000
    247      -2.6477      2.00000
    248      -2.6423      2.00000
    249      -2.6195      2.00000
    250      -2.6075      2.00000
    251      -2.5962      2.00000
    252      -2.5762      2.00000
    253      -2.5514      2.00000
    254      -2.5345      2.00000
    255      -2.5263      2.00000
    256      -2.5042      2.00000
    257      -2.4916      2.00000
    258      -2.4810      2.00000
    259      -2.4429      2.00000
    260      -2.4050      2.00000
    261      -2.3930      2.00000
    262      -2.3755      2.00000
    263      -2.3498      2.00000
    264      -2.3353      2.00000
    265      -2.2882      2.00000
    266      -2.2725      2.00000
    267      -2.2477      2.00000
    268      -2.2365      2.00000
    269      -2.2346      2.00000
    270      -2.1793      2.00000
    271      -2.1505      2.00000
    272      -2.1241      2.00000
    273      -2.1117      2.00000
    274      -2.0796      2.00000
    275      -2.0040      2.00000
    276      -1.9910      2.00000
    277      -1.8986      2.00000
    278      -1.6642      2.00000
    279      -1.2100      2.00000
    280      -1.1453      2.00000
    281      -1.0570      2.00000
    282      -1.0228      2.00000
    283      -0.9940      2.00000
    284      -0.9621      2.00000
    285      -0.9090      2.00000
    286      -0.8540      2.00000
    287      -0.8307      2.00000
    288      -0.8219      2.00000
    289      -0.8008      2.00000
    290      -0.7751      2.00000
    291      -0.7658      2.00000
    292      -0.7313      2.00000
    293      -0.7203      2.00000
    294      -0.7115      2.00000
    295      -0.6898      2.00000
    296      -0.6621      2.00000
    297      -0.6552      2.00000
    298      -0.6317      2.00000
    299      -0.6096      2.00000
    300      -0.6056      2.00000
    301      -0.5882      2.00000
    302      -0.5787      2.00000
    303      -0.5429      2.00000
    304      -0.5330      2.00000
    305      -0.4912      2.00000
    306      -0.4865      2.00000
    307      -0.4745      2.00000
    308      -0.4549      2.00000
    309      -0.4223      2.00000
    310      -0.4197      2.00000
    311      -0.4052      2.00000
    312      -0.3864      2.00000
    313      -0.3612      2.00000
    314      -0.3598      2.00000
    315      -0.3428      2.00000
    316      -0.3334      2.00000
    317      -0.3172      2.00000
    318      -0.3097      2.00000
    319      -0.3009      2.00000
    320      -0.2810      2.00000
    321      -0.2677      2.00000
    322      -0.2457      2.00000
    323      -0.2342      2.00000
    324      -0.2245      2.00000
    325      -0.2120      2.00000
    326      -0.1905      2.00000
    327      -0.1734      2.00000
    328      -0.1515      2.00000
    329      -0.1367      2.00000
    330      -0.1311      2.00000
    331      -0.1175      2.00000
    332      -0.1074      2.00000
    333      -0.0684      2.00000
    334      -0.0669      2.00000
    335      -0.0286      2.00000
    336      -0.0062      2.00000
    337       0.0119      2.00000
    338       0.0221      2.00000
    339       0.0280      2.00000
    340       0.0481      2.00000
    341       0.0624      2.00000
    342       0.0769      2.00000
    343       0.1096      2.00000
    344       0.1294      2.00000
    345       0.1586      2.00000
    346       0.1769      2.00000
    347       0.2014      2.00000
    348       0.2095      2.00000
    349       0.2413      2.00000
    350       0.2456      2.00000
    351       0.2577      2.00000
    352       0.2810      2.00000
    353       0.3024      2.00000
    354       0.3204      2.00000
    355       0.3302      2.00000
    356       0.3722      2.00000
    357       0.4087      2.00000
    358       0.4238      2.00000
    359       0.4449      2.00000
    360       0.4570      2.00000
    361       0.4849      2.00000
    362       0.5071      2.00000
    363       0.5375      2.00000
    364       0.5807      2.00000
    365       0.6126      2.00000
    366       0.6748      2.00000
    367       0.6857      2.00000
    368       0.7025      2.00000
    369       0.7762      2.00000
    370       0.8174      2.00000
    371       0.9138      2.00000
    372       0.9392      2.00000
    373       0.9729      2.00000
    374       0.9907      2.00000
    375       1.0136      2.00000
    376       1.0465      2.00000
    377       1.0635      2.00000
    378       1.1098      2.00000
    379       1.1192      2.00000
    380       1.1292      2.00000
    381       1.1450      2.00000
    382       1.1565      2.00000
    383       1.1635      2.00000
    384       1.1943      2.00000
    385       1.2050      2.00000
    386       1.2239      2.00000
    387       1.2368      2.00000
    388       1.2551      2.00000
    389       1.2726      2.00000
    390       1.2938      2.00000
    391       1.3022      2.00000
    392       1.3109      2.00000
    393       1.3274      2.00000
    394       1.3352      2.00000
    395       1.3434      2.00000
    396       1.3533      2.00000
    397       1.3880      2.00000
    398       1.3900      2.00000
    399       1.4036      2.00000
    400       1.4115      2.00000
    401       1.4336      2.00000
    402       1.4573      2.00000
    403       1.4629      2.00000
    404       1.4718      2.00000
    405       1.4879      2.00000
    406       1.4906      2.00000
    407       1.5135      2.00000
    408       1.5218      2.00000
    409       1.5419      2.00000
    410       1.5602      2.00000
    411       1.5656      2.00000
    412       1.5759      2.00000
    413       1.5955      2.00000
    414       1.6004      2.00000
    415       1.6189      2.00000
    416       1.6570      2.00000
    417       1.6782      2.00000
    418       1.6880      2.00000
    419       1.7124      2.00000
    420       1.7341      2.00000
    421       1.7379      2.00000
    422       1.7480      2.00000
    423       1.7527      2.00000
    424       1.7634      2.00000
    425       1.7943      2.00000
    426       1.8201      2.00000
    427       1.8866      2.00000
    428       1.9108      2.00000
    429       1.9231      2.00000
    430       1.9304      2.00000
    431       1.9933      2.00000
    432       2.0203      2.00000
    433       6.9877      0.00000
    434       7.8216      0.00000
    435       7.8878      0.00000
    436       8.0361      0.00000
    437       8.1124      0.00000
    438       8.1965      0.00000
    439       8.2357      0.00000
    440       8.3152      0.00000
    441       8.3987      0.00000
    442       8.4504      0.00000
    443       8.4730      0.00000
    444       8.5019      0.00000
    445       8.5288      0.00000
    446       8.5622      0.00000
    447       8.6102      0.00000
    448       8.6243      0.00000
    449       8.6409      0.00000
    450       8.6947      0.00000
    451       8.7186      0.00000
    452       8.7487      0.00000
    453       8.7619      0.00000
    454       8.7884      0.00000
    455       8.8091      0.00000
    456       8.8202      0.00000
    457       8.8656      0.00000
    458       8.8793      0.00000
    459       8.8943      0.00000
    460       8.9137      0.00000
    461       8.9600      0.00000
    462       8.9712      0.00000
    463       8.9993      0.00000
    464       9.0147      0.00000
    465       9.0192      0.00000
    466       9.0412      0.00000
    467       9.0872      0.00000
    468       9.1012      0.00000
    469       9.1220      0.00000
    470       9.1374      0.00000
    471       9.1442      0.00000
    472       9.1590      0.00000
    473       9.1664      0.00000
    474       9.1943      0.00000
    475       9.2044      0.00000
    476       9.2194      0.00000
    477       9.2361      0.00000
    478       9.2524      0.00000
    479       9.2768      0.00000
    480       9.2914      0.00000
    481       9.3040      0.00000
    482       9.3132      0.00000
    483       9.3164      0.00000
    484       9.3367      0.00000
    485       9.3496      0.00000
    486       9.3544      0.00000
    487       9.3761      0.00000
    488       9.3911      0.00000
    489       9.4052      0.00000
    490       9.4139      0.00000
    491       9.4267      0.00000
    492       9.4404      0.00000
    493       9.4519      0.00000
    494       9.4636      0.00000
    495       9.4775      0.00000
    496       9.5055      0.00000
    497       9.5194      0.00000
    498       9.5310      0.00000
    499       9.5477      0.00000
    500       9.5559      0.00000
    501       9.5678      0.00000
    502       9.5828      0.00000
    503       9.5974      0.00000
    504       9.6077      0.00000
    505       9.6145      0.00000
    506       9.6236      0.00000
    507       9.6430      0.00000
    508       9.6625      0.00000
    509       9.6669      0.00000
    510       9.6829      0.00000
    511       9.7117      0.00000
    512       9.7210      0.00000
    513       9.7388      0.00000
    514       9.7504      0.00000
    515       9.7654      0.00000
    516       9.7815      0.00000
    517       9.7858      0.00000
    518       9.8030      0.00000
    519       9.8338      0.00000
    520       9.8501      0.00000
    521       9.8626      0.00000
    522       9.9117      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2273      2.00000
      2     -36.2235      2.00000
      3     -36.2172      2.00000
      4     -36.2051      2.00000
      5     -36.1572      2.00000
      6     -36.1307      2.00000
      7     -36.0766      2.00000
      8     -36.0366      2.00000
      9     -36.0285      2.00000
     10     -35.9018      2.00000
     11     -35.8977      2.00000
     12     -35.8646      2.00000
     13     -35.8460      2.00000
     14     -35.8070      2.00000
     15     -35.7778      2.00000
     16     -35.7381      2.00000
     17     -35.7160      2.00000
     18     -35.6760      2.00000
     19     -35.6534      2.00000
     20     -35.6464      2.00000
     21     -35.6332      2.00000
     22     -35.6329      2.00000
     23     -35.6285      2.00000
     24     -35.6006      2.00000
     25     -35.4905      2.00000
     26     -35.4871      2.00000
     27     -35.4854      2.00000
     28     -35.4739      2.00000
     29     -35.4657      2.00000
     30     -35.4568      2.00000
     31     -19.5488      2.00000
     32     -18.6466      2.00000
     33     -18.5355      2.00000
     34     -18.4674      2.00000
     35     -18.4034      2.00000
     36     -18.3638      2.00000
     37     -18.2793      2.00000
     38     -18.2751      2.00000
     39     -18.1933      2.00000
     40     -18.1805      2.00000
     41     -18.1534      2.00000
     42     -18.0942      2.00000
     43     -18.0813      2.00000
     44     -18.0600      2.00000
     45     -18.0354      2.00000
     46     -18.0031      2.00000
     47     -17.9822      2.00000
     48     -17.9337      2.00000
     49     -17.8685      2.00000
     50     -17.6107      2.00000
     51     -17.5854      2.00000
     52     -17.5373      2.00000
     53     -17.4673      2.00000
     54     -17.4434      2.00000
     55     -17.4154      2.00000
     56     -17.4039      2.00000
     57     -17.3770      2.00000
     58     -17.3660      2.00000
     59     -17.3411      2.00000
     60     -17.3234      2.00000
     61     -17.3090      2.00000
     62     -17.2872      2.00000
     63     -17.2773      2.00000
     64     -17.2557      2.00000
     65     -17.2444      2.00000
     66     -17.2270      2.00000
     67     -17.2216      2.00000
     68     -17.2062      2.00000
     69     -17.1910      2.00000
     70     -17.1571      2.00000
     71     -17.1467      2.00000
     72     -17.1378      2.00000
     73     -17.1297      2.00000
     74     -17.1227      2.00000
     75     -17.1169      2.00000
     76     -17.0953      2.00000
     77     -17.0902      2.00000
     78     -17.0807      2.00000
     79     -17.0623      2.00000
     80     -17.0515      2.00000
     81     -17.0370      2.00000
     82     -17.0326      2.00000
     83     -17.0180      2.00000
     84     -17.0152      2.00000
     85     -17.0070      2.00000
     86     -17.0010      2.00000
     87     -16.9771      2.00000
     88     -16.9671      2.00000
     89     -16.9661      2.00000
     90     -16.9491      2.00000
     91     -16.9325      2.00000
     92     -16.9261      2.00000
     93     -16.9176      2.00000
     94     -16.9058      2.00000
     95     -16.8971      2.00000
     96     -16.8828      2.00000
     97     -16.8722      2.00000
     98     -16.8592      2.00000
     99     -16.8491      2.00000
    100     -16.8456      2.00000
    101     -16.8398      2.00000
    102     -16.8270      2.00000
    103     -16.8165      2.00000
    104     -16.8035      2.00000
    105     -16.8006      2.00000
    106     -16.7827      2.00000
    107     -16.7803      2.00000
    108     -16.7727      2.00000
    109     -16.7669      2.00000
    110     -16.7550      2.00000
    111     -16.7450      2.00000
    112     -16.7436      2.00000
    113     -16.7276      2.00000
    114     -16.7193      2.00000
    115     -16.7159      2.00000
    116     -16.7105      2.00000
    117     -16.7048      2.00000
    118     -16.6864      2.00000
    119     -16.6605      2.00000
    120     -16.6442      2.00000
    121     -16.6361      2.00000
    122     -16.6218      2.00000
    123     -16.6196      2.00000
    124     -16.6088      2.00000
    125     -16.5973      2.00000
    126     -16.5957      2.00000
    127     -16.5792      2.00000
    128     -16.5742      2.00000
    129     -16.5552      2.00000
    130     -16.5422      2.00000
    131     -16.5291      2.00000
    132     -16.5233      2.00000
    133     -16.5092      2.00000
    134     -16.4818      2.00000
    135     -16.4459      2.00000
    136     -16.4119      2.00000
    137     -16.4010      2.00000
    138     -16.3803      2.00000
    139     -16.3648      2.00000
    140     -15.6726      2.00000
    141     -15.6550      2.00000
    142     -15.6246      2.00000
    143     -15.5785      2.00000
    144     -15.5447      2.00000
    145     -15.5071      2.00000
    146     -15.4858      2.00000
    147     -15.4677      2.00000
    148     -15.4375      2.00000
    149     -15.4092      2.00000
    150     -15.3769      2.00000
    151     -15.3623      2.00000
    152     -15.3467      2.00000
    153     -15.3335      2.00000
    154     -15.3291      2.00000
    155     -15.3073      2.00000
    156     -15.3003      2.00000
    157     -15.2881      2.00000
    158     -15.2722      2.00000
    159     -15.2638      2.00000
    160     -15.2484      2.00000
    161     -15.2234      2.00000
    162     -15.2085      2.00000
    163     -15.1764      2.00000
    164     -15.1717      2.00000
    165     -15.1628      2.00000
    166     -15.1458      2.00000
    167     -15.1324      2.00000
    168     -15.1293      2.00000
    169     -15.1129      2.00000
    170     -15.1080      2.00000
    171     -15.0980      2.00000
    172     -15.0775      2.00000
    173     -15.0705      2.00000
    174     -15.0455      2.00000
    175     -15.0395      2.00000
    176     -15.0182      2.00000
    177     -15.0087      2.00000
    178     -15.0015      2.00000
    179     -14.9911      2.00000
    180     -14.9775      2.00000
    181     -14.9594      2.00000
    182     -14.9409      2.00000
    183     -14.9288      2.00000
    184     -14.9083      2.00000
    185     -14.8917      2.00000
    186     -14.8879      2.00000
    187     -14.8691      2.00000
    188     -14.8490      2.00000
    189     -14.8460      2.00000
    190     -14.8188      2.00000
    191     -14.7763      2.00000
    192     -14.7727      2.00000
    193     -14.7458      2.00000
    194     -14.6760      2.00000
    195     -14.6370      2.00000
    196     -14.5109      2.00000
    197     -14.4750      2.00000
    198     -14.3247      2.00000
    199      -7.6336      2.00000
    200      -5.3547      2.00000
    201      -5.2667      2.00000
    202      -5.2179      2.00000
    203      -5.1343      2.00000
    204      -5.0435      2.00000
    205      -5.0311      2.00000
    206      -5.0055      2.00000
    207      -4.9233      2.00000
    208      -4.9092      2.00000
    209      -4.8871      2.00000
    210      -4.8190      2.00000
    211      -4.8001      2.00000
    212      -4.7839      2.00000
    213      -4.7133      2.00000
    214      -4.6885      2.00000
    215      -4.6672      2.00000
    216      -4.6239      2.00000
    217      -4.5527      2.00000
    218      -3.6941      2.00000
    219      -3.4869      2.00000
    220      -3.3794      2.00000
    221      -3.2548      2.00000
    222      -3.2199      2.00000
    223      -3.1525      2.00000
    224      -3.1065      2.00000
    225      -3.0990      2.00000
    226      -3.0854      2.00000
    227      -3.0329      2.00000
    228      -3.0027      2.00000
    229      -2.9921      2.00000
    230      -2.9833      2.00000
    231      -2.9620      2.00000
    232      -2.9562      2.00000
    233      -2.9081      2.00000
    234      -2.8854      2.00000
    235      -2.8559      2.00000
    236      -2.8285      2.00000
    237      -2.7921      2.00000
    238      -2.7761      2.00000
    239      -2.7643      2.00000
    240      -2.7518      2.00000
    241      -2.7472      2.00000
    242      -2.7373      2.00000
    243      -2.7079      2.00000
    244      -2.6980      2.00000
    245      -2.6764      2.00000
    246      -2.6683      2.00000
    247      -2.6518      2.00000
    248      -2.6333      2.00000
    249      -2.6259      2.00000
    250      -2.6191      2.00000
    251      -2.6003      2.00000
    252      -2.5747      2.00000
    253      -2.5518      2.00000
    254      -2.5353      2.00000
    255      -2.5236      2.00000
    256      -2.5055      2.00000
    257      -2.4859      2.00000
    258      -2.4780      2.00000
    259      -2.4494      2.00000
    260      -2.4187      2.00000
    261      -2.3943      2.00000
    262      -2.3716      2.00000
    263      -2.3486      2.00000
    264      -2.3301      2.00000
    265      -2.2972      2.00000
    266      -2.2730      2.00000
    267      -2.2407      2.00000
    268      -2.2340      2.00000
    269      -2.2222      2.00000
    270      -2.1826      2.00000
    271      -2.1504      2.00000
    272      -2.1263      2.00000
    273      -2.1136      2.00000
    274      -2.0768      2.00000
    275      -1.9984      2.00000
    276      -1.9828      2.00000
    277      -1.8993      2.00000
    278      -1.6637      2.00000
    279      -1.2191      2.00000
    280      -1.1347      2.00000
    281      -1.0536      2.00000
    282      -1.0210      2.00000
    283      -0.9699      2.00000
    284      -0.9540      2.00000
    285      -0.9157      2.00000
    286      -0.8646      2.00000
    287      -0.8405      2.00000
    288      -0.8285      2.00000
    289      -0.8024      2.00000
    290      -0.7760      2.00000
    291      -0.7660      2.00000
    292      -0.7329      2.00000
    293      -0.7157      2.00000
    294      -0.6849      2.00000
    295      -0.6810      2.00000
    296      -0.6673      2.00000
    297      -0.6475      2.00000
    298      -0.6360      2.00000
    299      -0.6099      2.00000
    300      -0.6048      2.00000
    301      -0.5922      2.00000
    302      -0.5718      2.00000
    303      -0.5529      2.00000
    304      -0.5334      2.00000
    305      -0.4980      2.00000
    306      -0.4851      2.00000
    307      -0.4697      2.00000
    308      -0.4648      2.00000
    309      -0.4406      2.00000
    310      -0.4281      2.00000
    311      -0.4080      2.00000
    312      -0.3950      2.00000
    313      -0.3583      2.00000
    314      -0.3536      2.00000
    315      -0.3468      2.00000
    316      -0.3278      2.00000
    317      -0.3200      2.00000
    318      -0.3118      2.00000
    319      -0.2859      2.00000
    320      -0.2778      2.00000
    321      -0.2697      2.00000
    322      -0.2385      2.00000
    323      -0.2248      2.00000
    324      -0.2202      2.00000
    325      -0.2140      2.00000
    326      -0.1997      2.00000
    327      -0.1820      2.00000
    328      -0.1595      2.00000
    329      -0.1397      2.00000
    330      -0.1276      2.00000
    331      -0.1145      2.00000
    332      -0.0932      2.00000
    333      -0.0764      2.00000
    334      -0.0483      2.00000
    335      -0.0227      2.00000
    336      -0.0121      2.00000
    337       0.0080      2.00000
    338       0.0103      2.00000
    339       0.0198      2.00000
    340       0.0515      2.00000
    341       0.0641      2.00000
    342       0.0784      2.00000
    343       0.1211      2.00000
    344       0.1271      2.00000
    345       0.1611      2.00000
    346       0.1764      2.00000
    347       0.1891      2.00000
    348       0.2199      2.00000
    349       0.2295      2.00000
    350       0.2477      2.00000
    351       0.2519      2.00000
    352       0.2790      2.00000
    353       0.3089      2.00000
    354       0.3122      2.00000
    355       0.3326      2.00000
    356       0.3730      2.00000
    357       0.3961      2.00000
    358       0.4262      2.00000
    359       0.4415      2.00000
    360       0.4565      2.00000
    361       0.4768      2.00000
    362       0.5081      2.00000
    363       0.5368      2.00000
    364       0.5824      2.00000
    365       0.6139      2.00000
    366       0.6669      2.00000
    367       0.6839      2.00000
    368       0.7082      2.00000
    369       0.7844      2.00000
    370       0.8131      2.00000
    371       0.9272      2.00000
    372       0.9446      2.00000
    373       0.9847      2.00000
    374       0.9921      2.00000
    375       1.0342      2.00000
    376       1.0437      2.00000
    377       1.0674      2.00000
    378       1.1094      2.00000
    379       1.1141      2.00000
    380       1.1218      2.00000
    381       1.1385      2.00000
    382       1.1498      2.00000
    383       1.1607      2.00000
    384       1.2020      2.00000
    385       1.2096      2.00000
    386       1.2206      2.00000
    387       1.2284      2.00000
    388       1.2476      2.00000
    389       1.2659      2.00000
    390       1.2849      2.00000
    391       1.2927      2.00000
    392       1.3076      2.00000
    393       1.3226      2.00000
    394       1.3457      2.00000
    395       1.3554      2.00000
    396       1.3614      2.00000
    397       1.3777      2.00000
    398       1.3884      2.00000
    399       1.4093      2.00000
    400       1.4237      2.00000
    401       1.4362      2.00000
    402       1.4493      2.00000
    403       1.4539      2.00000
    404       1.4687      2.00000
    405       1.4838      2.00000
    406       1.4946      2.00000
    407       1.5005      2.00000
    408       1.5188      2.00000
    409       1.5384      2.00000
    410       1.5454      2.00000
    411       1.5693      2.00000
    412       1.5908      2.00000
    413       1.5994      2.00000
    414       1.6046      2.00000
    415       1.6325      2.00000
    416       1.6677      2.00000
    417       1.6767      2.00000
    418       1.6948      2.00000
    419       1.7206      2.00000
    420       1.7293      2.00000
    421       1.7431      2.00000
    422       1.7515      2.00000
    423       1.7551      2.00000
    424       1.7680      2.00000
    425       1.7912      2.00000
    426       1.8165      2.00000
    427       1.8852      2.00000
    428       1.9101      2.00000
    429       1.9164      2.00000
    430       1.9316      2.00000
    431       1.9907      2.00000
    432       2.0204      2.00000
    433       6.9781      0.00000
    434       7.7817      0.00000
    435       7.8856      0.00000
    436       8.0589      0.00000
    437       8.1159      0.00000
    438       8.2319      0.00000
    439       8.2353      0.00000
    440       8.3101      0.00000
    441       8.3916      0.00000
    442       8.4173      0.00000
    443       8.4770      0.00000
    444       8.4899      0.00000
    445       8.5356      0.00000
    446       8.5640      0.00000
    447       8.6245      0.00000
    448       8.6519      0.00000
    449       8.6626      0.00000
    450       8.6973      0.00000
    451       8.7318      0.00000
    452       8.7517      0.00000
    453       8.7690      0.00000
    454       8.7961      0.00000
    455       8.8059      0.00000
    456       8.8320      0.00000
    457       8.8766      0.00000
    458       8.8842      0.00000
    459       8.9023      0.00000
    460       8.9304      0.00000
    461       8.9406      0.00000
    462       8.9542      0.00000
    463       8.9914      0.00000
    464       9.0148      0.00000
    465       9.0225      0.00000
    466       9.0389      0.00000
    467       9.0735      0.00000
    468       9.1050      0.00000
    469       9.1125      0.00000
    470       9.1320      0.00000
    471       9.1516      0.00000
    472       9.1585      0.00000
    473       9.1687      0.00000
    474       9.1926      0.00000
    475       9.2023      0.00000
    476       9.2168      0.00000
    477       9.2320      0.00000
    478       9.2471      0.00000
    479       9.2655      0.00000
    480       9.2828      0.00000
    481       9.2921      0.00000
    482       9.3066      0.00000
    483       9.3148      0.00000
    484       9.3253      0.00000
    485       9.3476      0.00000
    486       9.3702      0.00000
    487       9.3730      0.00000
    488       9.3793      0.00000
    489       9.3998      0.00000
    490       9.4275      0.00000
    491       9.4413      0.00000
    492       9.4474      0.00000
    493       9.4612      0.00000
    494       9.4729      0.00000
    495       9.4894      0.00000
    496       9.4933      0.00000
    497       9.5043      0.00000
    498       9.5376      0.00000
    499       9.5486      0.00000
    500       9.5545      0.00000
    501       9.5712      0.00000
    502       9.5813      0.00000
    503       9.5924      0.00000
    504       9.5986      0.00000
    505       9.6110      0.00000
    506       9.6207      0.00000
    507       9.6517      0.00000
    508       9.6594      0.00000
    509       9.6599      0.00000
    510       9.6778      0.00000
    511       9.7079      0.00000
    512       9.7172      0.00000
    513       9.7334      0.00000
    514       9.7422      0.00000
    515       9.7510      0.00000
    516       9.7583      0.00000
    517       9.8133      0.00000
    518       9.8178      0.00000
    519       9.8511      0.00000
    520       9.8606      0.00000
    521       9.8784      0.00000
    522       9.8887      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2273      2.00000
      2     -36.2235      2.00000
      3     -36.2173      2.00000
      4     -36.2051      2.00000
      5     -36.1572      2.00000
      6     -36.1307      2.00000
      7     -36.0766      2.00000
      8     -36.0366      2.00000
      9     -36.0285      2.00000
     10     -35.9018      2.00000
     11     -35.8977      2.00000
     12     -35.8646      2.00000
     13     -35.8460      2.00000
     14     -35.8070      2.00000
     15     -35.7778      2.00000
     16     -35.7381      2.00000
     17     -35.7160      2.00000
     18     -35.6760      2.00000
     19     -35.6534      2.00000
     20     -35.6464      2.00000
     21     -35.6332      2.00000
     22     -35.6329      2.00000
     23     -35.6285      2.00000
     24     -35.6006      2.00000
     25     -35.4905      2.00000
     26     -35.4871      2.00000
     27     -35.4854      2.00000
     28     -35.4739      2.00000
     29     -35.4657      2.00000
     30     -35.4568      2.00000
     31     -19.5480      2.00000
     32     -18.6445      2.00000
     33     -18.5370      2.00000
     34     -18.4697      2.00000
     35     -18.4187      2.00000
     36     -18.3344      2.00000
     37     -18.2897      2.00000
     38     -18.2763      2.00000
     39     -18.1934      2.00000
     40     -18.1829      2.00000
     41     -18.1563      2.00000
     42     -18.0875      2.00000
     43     -18.0812      2.00000
     44     -18.0670      2.00000
     45     -18.0362      2.00000
     46     -18.0053      2.00000
     47     -17.9832      2.00000
     48     -17.9300      2.00000
     49     -17.8688      2.00000
     50     -17.6316      2.00000
     51     -17.5878      2.00000
     52     -17.4798      2.00000
     53     -17.4702      2.00000
     54     -17.4469      2.00000
     55     -17.4272      2.00000
     56     -17.3950      2.00000
     57     -17.3785      2.00000
     58     -17.3667      2.00000
     59     -17.3518      2.00000
     60     -17.3286      2.00000
     61     -17.3198      2.00000
     62     -17.2999      2.00000
     63     -17.2725      2.00000
     64     -17.2536      2.00000
     65     -17.2338      2.00000
     66     -17.2281      2.00000
     67     -17.2154      2.00000
     68     -17.2128      2.00000
     69     -17.1852      2.00000
     70     -17.1708      2.00000
     71     -17.1501      2.00000
     72     -17.1352      2.00000
     73     -17.1327      2.00000
     74     -17.1169      2.00000
     75     -17.1019      2.00000
     76     -17.0963      2.00000
     77     -17.0823      2.00000
     78     -17.0790      2.00000
     79     -17.0702      2.00000
     80     -17.0430      2.00000
     81     -17.0364      2.00000
     82     -17.0312      2.00000
     83     -17.0254      2.00000
     84     -17.0111      2.00000
     85     -16.9992      2.00000
     86     -16.9903      2.00000
     87     -16.9733      2.00000
     88     -16.9712      2.00000
     89     -16.9586      2.00000
     90     -16.9507      2.00000
     91     -16.9404      2.00000
     92     -16.9382      2.00000
     93     -16.9262      2.00000
     94     -16.9106      2.00000
     95     -16.9004      2.00000
     96     -16.8900      2.00000
     97     -16.8757      2.00000
     98     -16.8581      2.00000
     99     -16.8544      2.00000
    100     -16.8511      2.00000
    101     -16.8393      2.00000
    102     -16.8250      2.00000
    103     -16.8153      2.00000
    104     -16.8017      2.00000
    105     -16.7892      2.00000
    106     -16.7801      2.00000
    107     -16.7784      2.00000
    108     -16.7678      2.00000
    109     -16.7669      2.00000
    110     -16.7516      2.00000
    111     -16.7510      2.00000
    112     -16.7410      2.00000
    113     -16.7274      2.00000
    114     -16.7271      2.00000
    115     -16.7199      2.00000
    116     -16.7064      2.00000
    117     -16.7001      2.00000
    118     -16.6826      2.00000
    119     -16.6633      2.00000
    120     -16.6429      2.00000
    121     -16.6357      2.00000
    122     -16.6238      2.00000
    123     -16.6178      2.00000
    124     -16.6111      2.00000
    125     -16.6014      2.00000
    126     -16.5904      2.00000
    127     -16.5821      2.00000
    128     -16.5769      2.00000
    129     -16.5576      2.00000
    130     -16.5421      2.00000
    131     -16.5323      2.00000
    132     -16.5262      2.00000
    133     -16.5014      2.00000
    134     -16.4798      2.00000
    135     -16.4446      2.00000
    136     -16.4121      2.00000
    137     -16.4003      2.00000
    138     -16.3790      2.00000
    139     -16.3671      2.00000
    140     -15.6919      2.00000
    141     -15.6518      2.00000
    142     -15.5994      2.00000
    143     -15.5822      2.00000
    144     -15.5486      2.00000
    145     -15.5019      2.00000
    146     -15.4841      2.00000
    147     -15.4733      2.00000
    148     -15.4442      2.00000
    149     -15.4128      2.00000
    150     -15.3657      2.00000
    151     -15.3540      2.00000
    152     -15.3430      2.00000
    153     -15.3369      2.00000
    154     -15.3199      2.00000
    155     -15.3141      2.00000
    156     -15.2991      2.00000
    157     -15.2855      2.00000
    158     -15.2824      2.00000
    159     -15.2606      2.00000
    160     -15.2562      2.00000
    161     -15.2238      2.00000
    162     -15.2054      2.00000
    163     -15.1741      2.00000
    164     -15.1692      2.00000
    165     -15.1677      2.00000
    166     -15.1421      2.00000
    167     -15.1330      2.00000
    168     -15.1294      2.00000
    169     -15.1193      2.00000
    170     -15.1071      2.00000
    171     -15.0971      2.00000
    172     -15.0850      2.00000
    173     -15.0647      2.00000
    174     -15.0461      2.00000
    175     -15.0408      2.00000
    176     -15.0182      2.00000
    177     -15.0154      2.00000
    178     -15.0063      2.00000
    179     -14.9901      2.00000
    180     -14.9792      2.00000
    181     -14.9545      2.00000
    182     -14.9332      2.00000
    183     -14.9247      2.00000
    184     -14.9090      2.00000
    185     -14.8951      2.00000
    186     -14.8835      2.00000
    187     -14.8673      2.00000
    188     -14.8513      2.00000
    189     -14.8453      2.00000
    190     -14.8208      2.00000
    191     -14.7793      2.00000
    192     -14.7706      2.00000
    193     -14.7460      2.00000
    194     -14.6762      2.00000
    195     -14.6364      2.00000
    196     -14.5110      2.00000
    197     -14.4751      2.00000
    198     -14.3284      2.00000
    199      -7.6336      2.00000
    200      -5.3641      2.00000
    201      -5.2786      2.00000
    202      -5.1852      2.00000
    203      -5.1376      2.00000
    204      -5.0373      2.00000
    205      -5.0265      2.00000
    206      -5.0100      2.00000
    207      -4.9285      2.00000
    208      -4.8999      2.00000
    209      -4.8939      2.00000
    210      -4.8248      2.00000
    211      -4.7976      2.00000
    212      -4.7883      2.00000
    213      -4.7109      2.00000
    214      -4.6914      2.00000
    215      -4.6668      2.00000
    216      -4.6192      2.00000
    217      -4.5534      2.00000
    218      -3.6718      2.00000
    219      -3.5021      2.00000
    220      -3.3731      2.00000
    221      -3.2649      2.00000
    222      -3.2032      2.00000
    223      -3.1520      2.00000
    224      -3.1198      2.00000
    225      -3.0780      2.00000
    226      -3.0566      2.00000
    227      -3.0355      2.00000
    228      -2.9984      2.00000
    229      -2.9822      2.00000
    230      -2.9734      2.00000
    231      -2.9631      2.00000
    232      -2.9513      2.00000
    233      -2.9277      2.00000
    234      -2.8723      2.00000
    235      -2.8661      2.00000
    236      -2.8353      2.00000
    237      -2.8073      2.00000
    238      -2.7985      2.00000
    239      -2.7668      2.00000
    240      -2.7568      2.00000
    241      -2.7511      2.00000
    242      -2.7432      2.00000
    243      -2.7087      2.00000
    244      -2.6995      2.00000
    245      -2.6823      2.00000
    246      -2.6687      2.00000
    247      -2.6513      2.00000
    248      -2.6419      2.00000
    249      -2.6270      2.00000
    250      -2.6126      2.00000
    251      -2.5963      2.00000
    252      -2.5800      2.00000
    253      -2.5475      2.00000
    254      -2.5424      2.00000
    255      -2.5255      2.00000
    256      -2.5099      2.00000
    257      -2.4829      2.00000
    258      -2.4683      2.00000
    259      -2.4419      2.00000
    260      -2.4158      2.00000
    261      -2.3986      2.00000
    262      -2.3805      2.00000
    263      -2.3532      2.00000
    264      -2.3313      2.00000
    265      -2.2963      2.00000
    266      -2.2735      2.00000
    267      -2.2526      2.00000
    268      -2.2434      2.00000
    269      -2.2254      2.00000
    270      -2.1796      2.00000
    271      -2.1476      2.00000
    272      -2.1234      2.00000
    273      -2.1083      2.00000
    274      -2.0725      2.00000
    275      -1.9966      2.00000
    276      -1.9806      2.00000
    277      -1.9251      2.00000
    278      -1.6647      2.00000
    279      -1.2282      2.00000
    280      -1.1149      2.00000
    281      -1.0343      2.00000
    282      -1.0230      2.00000
    283      -0.9952      2.00000
    284      -0.9682      2.00000
    285      -0.9078      2.00000
    286      -0.8652      2.00000
    287      -0.8327      2.00000
    288      -0.8282      2.00000
    289      -0.7863      2.00000
    290      -0.7793      2.00000
    291      -0.7646      2.00000
    292      -0.7280      2.00000
    293      -0.7266      2.00000
    294      -0.7042      2.00000
    295      -0.6927      2.00000
    296      -0.6878      2.00000
    297      -0.6469      2.00000
    298      -0.6293      2.00000
    299      -0.6147      2.00000
    300      -0.6048      2.00000
    301      -0.5917      2.00000
    302      -0.5805      2.00000
    303      -0.5473      2.00000
    304      -0.5216      2.00000
    305      -0.4956      2.00000
    306      -0.4801      2.00000
    307      -0.4678      2.00000
    308      -0.4555      2.00000
    309      -0.4406      2.00000
    310      -0.4104      2.00000
    311      -0.3965      2.00000
    312      -0.3851      2.00000
    313      -0.3661      2.00000
    314      -0.3581      2.00000
    315      -0.3523      2.00000
    316      -0.3148      2.00000
    317      -0.3097      2.00000
    318      -0.3070      2.00000
    319      -0.2924      2.00000
    320      -0.2875      2.00000
    321      -0.2663      2.00000
    322      -0.2408      2.00000
    323      -0.2353      2.00000
    324      -0.2250      2.00000
    325      -0.2025      2.00000
    326      -0.1861      2.00000
    327      -0.1802      2.00000
    328      -0.1593      2.00000
    329      -0.1409      2.00000
    330      -0.1396      2.00000
    331      -0.1170      2.00000
    332      -0.1005      2.00000
    333      -0.0897      2.00000
    334      -0.0708      2.00000
    335      -0.0216      2.00000
    336      -0.0169      2.00000
    337      -0.0011      2.00000
    338       0.0211      2.00000
    339       0.0490      2.00000
    340       0.0565      2.00000
    341       0.0618      2.00000
    342       0.0982      2.00000
    343       0.1071      2.00000
    344       0.1231      2.00000
    345       0.1584      2.00000
    346       0.1846      2.00000
    347       0.2018      2.00000
    348       0.2105      2.00000
    349       0.2380      2.00000
    350       0.2481      2.00000
    351       0.2621      2.00000
    352       0.2815      2.00000
    353       0.3005      2.00000
    354       0.3235      2.00000
    355       0.3322      2.00000
    356       0.3721      2.00000
    357       0.3958      2.00000
    358       0.4231      2.00000
    359       0.4379      2.00000
    360       0.4616      2.00000
    361       0.4797      2.00000
    362       0.5122      2.00000
    363       0.5345      2.00000
    364       0.5791      2.00000
    365       0.6135      2.00000
    366       0.6698      2.00000
    367       0.6867      2.00000
    368       0.7083      2.00000
    369       0.7577      2.00000
    370       0.8761      2.00000
    371       0.9227      2.00000
    372       0.9319      2.00000
    373       0.9634      2.00000
    374       0.9926      2.00000
    375       1.0281      2.00000
    376       1.0404      2.00000
    377       1.0698      2.00000
    378       1.0985      2.00000
    379       1.1185      2.00000
    380       1.1277      2.00000
    381       1.1387      2.00000
    382       1.1596      2.00000
    383       1.1720      2.00000
    384       1.1732      2.00000
    385       1.1946      2.00000
    386       1.2162      2.00000
    387       1.2396      2.00000
    388       1.2686      2.00000
    389       1.2743      2.00000
    390       1.2884      2.00000
    391       1.3094      2.00000
    392       1.3125      2.00000
    393       1.3339      2.00000
    394       1.3368      2.00000
    395       1.3568      2.00000
    396       1.3706      2.00000
    397       1.3812      2.00000
    398       1.3961      2.00000
    399       1.4052      2.00000
    400       1.4270      2.00000
    401       1.4380      2.00000
    402       1.4433      2.00000
    403       1.4551      2.00000
    404       1.4687      2.00000
    405       1.4804      2.00000
    406       1.4883      2.00000
    407       1.5070      2.00000
    408       1.5261      2.00000
    409       1.5442      2.00000
    410       1.5656      2.00000
    411       1.5681      2.00000
    412       1.5798      2.00000
    413       1.5935      2.00000
    414       1.6008      2.00000
    415       1.6162      2.00000
    416       1.6616      2.00000
    417       1.6715      2.00000
    418       1.6853      2.00000
    419       1.7004      2.00000
    420       1.7246      2.00000
    421       1.7381      2.00000
    422       1.7468      2.00000
    423       1.7599      2.00000
    424       1.7639      2.00000
    425       1.7913      2.00000
    426       1.8179      2.00000
    427       1.8872      2.00000
    428       1.9116      2.00000
    429       1.9171      2.00000
    430       1.9321      2.00000
    431       1.9912      2.00000
    432       2.0195      2.00000
    433       6.9377      0.00000
    434       7.8242      0.00000
    435       7.8752      0.00000
    436       8.0390      0.00000
    437       8.0972      0.00000
    438       8.1901      0.00000
    439       8.2590      0.00000
    440       8.3513      0.00000
    441       8.4168      0.00000
    442       8.4668      0.00000
    443       8.4793      0.00000
    444       8.5072      0.00000
    445       8.5288      0.00000
    446       8.5689      0.00000
    447       8.6124      0.00000
    448       8.6291      0.00000
    449       8.6386      0.00000
    450       8.6678      0.00000
    451       8.7029      0.00000
    452       8.7361      0.00000
    453       8.7507      0.00000
    454       8.7881      0.00000
    455       8.8284      0.00000
    456       8.8480      0.00000
    457       8.8627      0.00000
    458       8.8800      0.00000
    459       8.9001      0.00000
    460       8.9308      0.00000
    461       8.9537      0.00000
    462       8.9766      0.00000
    463       8.9902      0.00000
    464       9.0075      0.00000
    465       9.0306      0.00000
    466       9.0404      0.00000
    467       9.0730      0.00000
    468       9.0984      0.00000
    469       9.1177      0.00000
    470       9.1353      0.00000
    471       9.1447      0.00000
    472       9.1495      0.00000
    473       9.1636      0.00000
    474       9.1954      0.00000
    475       9.2121      0.00000
    476       9.2150      0.00000
    477       9.2456      0.00000
    478       9.2589      0.00000
    479       9.2693      0.00000
    480       9.2723      0.00000
    481       9.2898      0.00000
    482       9.2923      0.00000
    483       9.3084      0.00000
    484       9.3354      0.00000
    485       9.3502      0.00000
    486       9.3531      0.00000
    487       9.3780      0.00000
    488       9.3806      0.00000
    489       9.3922      0.00000
    490       9.4154      0.00000
    491       9.4291      0.00000
    492       9.4558      0.00000
    493       9.4633      0.00000
    494       9.4770      0.00000
    495       9.4814      0.00000
    496       9.4868      0.00000
    497       9.5057      0.00000
    498       9.5319      0.00000
    499       9.5450      0.00000
    500       9.5665      0.00000
    501       9.5715      0.00000
    502       9.5911      0.00000
    503       9.5986      0.00000
    504       9.6098      0.00000
    505       9.6244      0.00000
    506       9.6269      0.00000
    507       9.6515      0.00000
    508       9.6528      0.00000
    509       9.6761      0.00000
    510       9.6984      0.00000
    511       9.7101      0.00000
    512       9.7186      0.00000
    513       9.7313      0.00000
    514       9.7485      0.00000
    515       9.7606      0.00000
    516       9.7750      0.00000
    517       9.7886      0.00000
    518       9.8097      0.00000
    519       9.8373      0.00000
    520       9.8573      0.00000
    521       9.8704      0.00000
    522       9.8871      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.054
-15.020  18.310  -0.029   0.083   0.055   0.037  -0.104  -0.069
  0.023  -0.029  -8.512   0.025   0.020  10.231  -0.034  -0.026
 -0.065   0.083   0.025  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.026   0.071  10.273
 -0.029   0.037  10.231  -0.034  -0.026 -12.146   0.046   0.036
  0.082  -0.104  -0.034  10.334   0.071   0.046 -12.284  -0.095
  0.054  -0.069  -0.026   0.071  10.273   0.036  -0.095 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.916   0.520  -0.086   0.246   0.165  -0.037   0.108   0.072
  0.520   0.137  -0.081   0.231   0.154  -0.020   0.060   0.040
 -0.086  -0.081   2.209  -0.035  -0.043   0.262  -0.036  -0.030
  0.246   0.231  -0.035   2.374   0.111  -0.035   0.377   0.080
  0.165   0.154  -0.043   0.111   2.261  -0.030   0.080   0.306
 -0.037  -0.020   0.262  -0.035  -0.030   0.035  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.072   0.040  -0.030   0.080   0.306  -0.009   0.024   0.048


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.07: real time    0.08
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.45: real time    0.46
    STRESS:  cpu time    1.43: real time    1.45
    FORCOR:  cpu time    0.08: real time    0.08
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16911.13437-16801.86026-15818.92297    38.95539   -13.41075   -33.34942
  Hartree  5579.18291  5617.89286  6126.40954    11.71112     4.68962   -12.22954
  E(xc)   -4053.75466 -4053.21938 -4049.00128     0.19213    -0.20575    -0.06842
  Local   -1943.25562 -2067.30782 -3516.71968   -38.35248    -2.58066    39.19420
  n-local -2183.93839 -2183.09703 -2199.00134     1.36565     0.73546    -0.60010
  augment  1164.20219  1162.54112  1165.95078    -0.98013     0.62137     0.53099
  Kinetic 15136.87276 15111.45628 15076.91398   -16.30777     9.30886     6.00338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.92170   -49.69075   -50.46748    -3.41609    -0.84184    -0.51890
  in kB     -46.86134   -48.59124   -49.35079    -3.34051    -0.82322    -0.50742
  external pressure =      -48.27 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.949E+02 0.425E+01 0.956E+02   -.113E+03 0.512E+01 -.122E+03   0.177E+02 -.939E+01 0.266E+02   0.279E-04 0.745E-04 -.401E-03
   0.111E+03 0.122E+01 0.108E+03   -.132E+03 0.625E+01 -.135E+03   0.208E+02 -.746E+01 0.266E+02   0.272E-03 0.336E-03 0.352E-03
   0.106E+03 0.140E+00 0.916E+02   -.123E+03 0.959E+01 -.117E+03   0.174E+02 -.977E+01 0.253E+02   0.130E-03 0.175E-03 -.217E-03
   -.923E+02 -.261E+01 -.101E+03   0.109E+03 -.886E+01 0.128E+03   -.163E+02 0.114E+02 -.270E+02   -.550E-04 -.581E-05 0.260E-03
   -.104E+03 -.723E+01 -.104E+03   0.122E+03 -.196E+01 0.131E+03   -.179E+02 0.924E+01 -.273E+02   -.117E-03 0.498E-03 -.468E-03
   -.888E+02 -.192E+01 -.106E+03   0.106E+03 -.880E+01 0.133E+03   -.167E+02 0.107E+02 -.276E+02   -.395E-04 0.953E-04 -.325E-03
   -.503E+02 0.787E+02 0.958E+02   0.512E+02 -.984E+02 -.122E+03   -.944E+00 0.198E+02 0.265E+02   -.846E-04 -.252E-04 -.408E-03
   -.641E+02 0.904E+02 0.108E+03   0.683E+02 -.112E+03 -.135E+03   -.414E+01 0.214E+02 0.270E+02   -.130E-03 0.180E-03 0.302E-03
   -.557E+02 0.896E+02 0.872E+02   0.563E+02 -.110E+03 -.112E+03   -.629E+00 0.200E+02 0.250E+02   -.199E-03 -.289E-04 -.367E-03
   0.488E+02 -.759E+02 -.930E+02   -.472E+02 0.956E+02 0.120E+03   -.167E+01 -.196E+02 -.265E+02   -.898E-04 -.125E-03 0.152E-03
   0.640E+02 -.822E+02 -.105E+03   -.660E+02 0.102E+03 0.132E+03   0.192E+01 -.198E+02 -.273E+02   -.108E-03 -.242E-03 -.507E-03
   0.449E+02 -.760E+02 -.105E+03   -.441E+02 0.960E+02 0.133E+03   -.793E+00 -.199E+02 -.275E+02   -.731E-04 -.109E-03 -.346E-03
   -.418E+02 -.820E+02 0.958E+02   0.584E+02 0.920E+02 -.123E+03   -.166E+02 -.100E+02 0.268E+02   0.648E-04 -.507E-04 -.427E-03
   -.497E+02 -.883E+02 0.108E+03   0.677E+02 0.990E+02 -.136E+03   -.180E+02 -.107E+02 0.276E+02   -.157E-03 -.258E-03 0.476E-03
   -.458E+02 -.888E+02 0.952E+02   0.627E+02 0.988E+02 -.121E+03   -.170E+02 -.100E+02 0.257E+02   0.282E-04 -.134E-03 -.317E-04
   0.424E+02 0.790E+02 -.103E+03   -.597E+02 -.863E+02 0.130E+03   0.173E+02 0.726E+01 -.272E+02   0.254E-03 0.729E-04 0.355E-03
   0.438E+02 0.897E+02 -.974E+02   -.608E+02 -.995E+02 0.124E+03   0.171E+02 0.979E+01 -.271E+02   0.119E-03 -.132E-03 -.437E-03
   0.417E+02 0.771E+02 -.107E+03   -.592E+02 -.862E+02 0.135E+03   0.175E+02 0.904E+01 -.278E+02   0.127E-03 -.610E-05 -.348E-03
   -.913E+02 -.668E+01 0.967E+02   0.109E+03 -.211E+01 -.124E+03   -.173E+02 0.881E+01 0.272E+02   -.723E-05 -.149E-03 0.433E-03
   -.899E+02 -.713E+01 0.109E+03   0.106E+03 -.377E+01 -.138E+03   -.162E+02 0.108E+02 0.291E+02   -.169E-03 0.799E-03 -.458E-03
   -.931E+02 -.289E+01 0.962E+02   0.110E+03 -.656E+01 -.122E+03   -.171E+02 0.946E+01 0.262E+02   -.404E-04 -.895E-04 0.537E-03
   0.854E+02 -.137E+01 -.107E+03   -.102E+03 0.122E+02 0.135E+03   0.161E+02 -.108E+02 -.273E+02   0.354E-04 -.140E-03 0.363E-04
   0.929E+02 -.909E+01 -.837E+02   -.108E+03 0.201E+02 0.111E+03   0.148E+02 -.111E+02 -.270E+02   0.197E-03 0.785E-03 -.535E-03
   0.865E+02 0.258E+01 -.106E+03   -.103E+03 0.792E+01 0.135E+03   0.165E+02 -.105E+02 -.282E+02   0.155E-03 -.719E-04 0.486E-03
   0.540E+02 -.791E+02 0.960E+02   -.547E+02 0.991E+02 -.123E+03   0.662E+00 -.200E+02 0.271E+02   0.976E-04 0.439E-04 0.425E-03
   0.556E+02 -.754E+02 0.106E+03   -.542E+02 0.954E+02 -.135E+03   -.144E+01 -.197E+02 0.283E+02   -.299E-03 -.307E-03 -.359E-03
   0.504E+02 -.794E+02 0.965E+02   -.505E+02 0.989E+02 -.123E+03   0.170E+00 -.195E+02 0.264E+02   0.887E-04 -.136E-04 0.590E-03
   -.437E+02 0.753E+02 -.106E+03   0.422E+02 -.948E+02 0.134E+03   0.148E+01 0.194E+02 -.273E+02   0.119E-03 0.109E-03 0.104E-04
   -.437E+02 0.809E+02 -.784E+02   0.413E+02 -.995E+02 0.105E+03   0.228E+01 0.187E+02 -.264E+02   -.477E-03 -.848E-04 -.269E-03
   -.461E+02 0.752E+02 -.106E+03   0.450E+02 -.950E+02 0.135E+03   0.108E+01 0.198E+02 -.283E+02   -.319E-05 0.159E-03 0.445E-03
   0.411E+02 0.863E+02 0.960E+02   -.577E+02 -.984E+02 -.123E+03   0.166E+02 0.122E+02 0.268E+02   -.507E-04 0.755E-04 0.503E-03
   0.461E+02 0.857E+02 0.105E+03   -.636E+02 -.955E+02 -.132E+03   0.173E+02 0.956E+01 0.264E+02   0.408E-03 -.270E-03 -.852E-03
   0.448E+02 0.831E+02 0.948E+02   -.616E+02 -.932E+02 -.121E+03   0.169E+02 0.102E+02 0.261E+02   -.444E-04 0.890E-04 0.549E-03
   -.447E+02 -.750E+02 -.106E+03   0.625E+02 0.840E+02 0.133E+03   -.178E+02 -.892E+01 -.271E+02   -.150E-03 0.343E-04 0.525E-04
   -.520E+02 -.523E+02 -.891E+02   0.689E+02 0.597E+02 0.116E+03   -.168E+02 -.751E+01 -.265E+02   0.184E-03 -.408E-03 -.129E-02
   -.430E+02 -.787E+02 -.105E+03   0.607E+02 0.880E+02 0.133E+03   -.177E+02 -.929E+01 -.281E+02   -.174E-03 -.703E-04 0.566E-03
   -.654E+02 -.234E+02 -.519E+01   0.911E+02 0.424E+02 0.542E+01   -.257E+02 -.191E+02 -.205E+00   -.109E-04 0.238E-04 -.720E-04
   -.672E+02 -.246E+02 0.864E+01   0.922E+02 0.449E+02 -.806E+01   -.250E+02 -.204E+02 -.585E+00   -.200E-03 -.438E-03 -.498E-03
   -.642E+02 -.233E+02 -.542E+01   0.901E+02 0.423E+02 0.586E+01   -.259E+02 -.190E+02 -.416E+00   -.161E-03 -.231E-03 0.536E-03
   0.647E+02 0.238E+02 -.144E+01   -.907E+02 -.427E+02 0.117E+01   0.260E+02 0.188E+02 0.290E+00   0.229E-04 0.677E-04 0.734E-03
   0.710E+02 0.241E+02 0.726E+01   -.963E+02 -.440E+02 -.784E+01   0.255E+02 0.200E+02 0.535E+00   0.123E-04 -.623E-03 -.763E-03
   0.631E+02 0.240E+02 -.188E+01   -.888E+02 -.432E+02 0.187E+01   0.257E+02 0.192E+02 0.280E-01   0.281E-05 0.390E-05 0.305E-03
   0.521E+02 -.414E+02 -.506E+01   -.815E+02 0.542E+02 0.508E+01   0.294E+02 -.128E+02 -.518E-02   -.136E-04 -.505E-05 -.717E-04
   0.583E+02 -.317E+02 0.790E+01   -.882E+02 0.437E+02 -.817E+01   0.299E+02 -.119E+02 0.310E+00   0.698E-03 -.444E-03 -.674E-03
   0.512E+02 -.450E+02 -.333E+01   -.806E+02 0.579E+02 0.373E+01   0.293E+02 -.129E+02 -.386E+00   0.216E-03 -.412E-04 0.648E-03
   -.526E+02 0.489E+02 -.262E+01   0.818E+02 -.617E+02 0.243E+01   -.292E+02 0.128E+02 0.187E+00   -.124E-03 0.939E-04 0.850E-03
   -.527E+02 0.356E+02 0.755E+01   0.833E+02 -.474E+02 -.804E+01   -.306E+02 0.118E+02 0.483E+00   0.590E-03 -.368E-03 -.101E-02
   -.526E+02 0.434E+02 -.235E+01   0.821E+02 -.560E+02 0.228E+01   -.295E+02 0.127E+02 0.941E-01   -.192E-05 0.339E-04 0.295E-03
   0.113E+02 0.659E+02 -.846E+00   -.759E+01 -.977E+02 0.495E+00   -.370E+01 0.318E+02 0.369E+00   0.244E-04 0.577E-05 -.790E-04
   -.725E+01 0.628E+02 0.150E+02   0.129E+02 -.944E+02 -.151E+02   -.562E+01 0.316E+02 0.109E-01   0.628E-04 0.623E-03 -.620E-03
   0.115E+02 0.679E+02 -.415E+01   -.782E+01 -.998E+02 0.427E+01   -.365E+01 0.318E+02 -.946E-01   -.448E-04 0.267E-03 0.584E-03
   -.921E+01 -.690E+02 -.106E+02   0.567E+01 0.101E+03 0.110E+02   0.356E+01 -.319E+02 -.441E+00   -.639E-04 -.106E-03 0.733E-03
   -.595E+01 -.668E+02 0.134E+01   0.107E+01 0.984E+02 -.956E+00   0.491E+01 -.318E+02 -.459E+00   -.824E-04 0.515E-03 -.872E-03
   -.104E+02 -.668E+02 -.420E+01   0.665E+01 0.987E+02 0.447E+01   0.379E+01 -.319E+02 -.250E+00   -.218E-04 -.200E-05 0.286E-03
   -.859E+02 0.127E+02 -.240E+00   0.114E+03 0.208E+01 -.862E+00   -.285E+02 -.148E+02 0.113E+01   -.632E-04 -.503E-04 -.325E-03
   -.853E+02 0.671E+01 0.321E+02   0.113E+03 0.857E+01 -.356E+02   -.279E+02 -.153E+02 0.342E+01   -.314E-03 0.296E-03 -.146E-04
   -.862E+02 0.108E+02 -.272E+00   0.115E+03 0.422E+01 -.582E+00   -.285E+02 -.150E+02 0.867E+00   0.485E-04 0.835E-04 0.223E-03
   0.850E+02 -.175E+02 -.156E+01   -.113E+03 0.289E+01 0.496E+00   0.285E+02 0.146E+02 0.110E+01   0.912E-04 0.116E-04 0.501E-03
   0.659E+02 0.286E+01 -.105E+02   -.921E+02 -.192E+02 0.126E+02   0.264E+02 0.162E+02 -.214E+01   0.204E-03 0.626E-03 -.506E-03
   0.858E+02 -.137E+02 0.613E-01   -.114E+03 -.114E+01 -.687E+00   0.284E+02 0.148E+02 0.656E+00   0.248E-04 0.294E-04 0.123E-03
   0.324E+02 -.802E+02 0.136E+01   -.595E+02 0.975E+02 -.261E+01   0.270E+02 -.172E+02 0.128E+01   0.613E-04 -.245E-04 -.333E-03
   0.391E+02 -.725E+02 0.170E+02   -.665E+02 0.890E+02 -.192E+02   0.274E+02 -.163E+02 0.219E+01   -.200E-03 -.365E-03 -.140E-03
   0.335E+02 -.810E+02 0.218E+01   -.607E+02 0.984E+02 -.335E+01   0.272E+02 -.173E+02 0.119E+01   -.198E-05 -.142E-03 0.267E-03
   -.327E+02 0.857E+02 -.990E+00   0.598E+02 -.103E+03 -.323E-01   -.272E+02 0.176E+02 0.106E+01   -.798E-05 0.603E-04 0.493E-03
   -.442E+02 0.602E+02 -.418E+01   0.717E+02 -.748E+02 0.598E+01   -.275E+02 0.147E+02 -.182E+01   -.581E-03 -.300E-03 -.550E-03
   -.312E+02 0.812E+02 -.281E+01   0.582E+02 -.984E+02 0.252E+01   -.271E+02 0.172E+02 0.320E+00   -.498E-04 0.154E-04 0.118E-03
   0.552E+02 0.680E+02 -.488E+01   -.567E+02 -.100E+03 0.439E+01   0.149E+01 0.321E+02 0.527E+00   -.107E-04 0.699E-04 -.301E-03
   0.550E+02 0.719E+02 0.408E+01   -.561E+02 -.103E+03 -.346E+01   0.977E+00 0.315E+02 -.703E+00   0.433E-04 0.758E-04 -.240E-03
   0.534E+02 0.686E+02 -.594E+00   -.548E+02 -.101E+03 0.262E+00   0.140E+01 0.322E+02 0.343E+00   0.357E-04 -.751E-04 0.340E-03
   -.545E+02 -.665E+02 0.938E+01   0.559E+02 0.984E+02 -.119E+02   -.142E+01 -.319E+02 0.255E+01   -.965E-05 -.106E-03 0.583E-03
   -.399E+02 -.586E+02 0.672E+01   0.397E+02 0.907E+02 -.691E+01   0.128E+00 -.320E+02 0.117E+00   0.810E-04 -.481E-03 -.574E-03
   -.545E+02 -.679E+02 0.111E+01   0.559E+02 0.999E+02 -.202E+01   -.139E+01 -.320E+02 0.932E+00   0.270E-04 -.381E-04 0.118E-03
   -.225E+00 0.208E+00 0.262E+02   0.238E+00 0.306E-02 -.590E+02   -.136E-01 -.212E+00 0.329E+02   0.443E-05 -.246E-05 -.272E-03
   -.420E+02 -.842E+02 0.201E+02   0.533E+02 0.113E+03 -.306E+02   -.110E+02 -.285E+02 0.980E+01   0.158E-04 0.112E-03 -.506E-03
   0.700E-01 0.309E+00 0.396E+02   -.207E+00 -.301E+00 -.721E+02   0.138E+00 -.629E-02 0.326E+02   -.250E-04 0.577E-04 0.350E-03
   0.364E+00 -.124E+01 0.147E+02   -.314E+00 0.211E+01 -.474E+02   -.536E-01 -.872E+00 0.328E+02   0.141E-04 -.908E-05 0.475E-03
   0.101E+02 0.196E+02 -.387E+01   -.288E+02 -.524E+02 -.914E+01   0.188E+02 0.329E+02 0.129E+02   0.767E-05 0.239E-03 -.580E-03
   -.411E-01 0.377E+00 0.303E+02   -.831E-02 -.360E+00 -.631E+02   0.492E-01 -.187E-01 0.328E+02   -.603E-05 -.128E-04 -.966E-05
   0.106E+03 0.449E+02 -.465E+01   -.104E+03 -.457E+02 0.462E+01   -.193E+01 0.823E+00 0.124E-01   -.277E-04 -.239E-04 -.159E-03
   0.117E+03 0.799E+02 0.107E+02   -.114E+03 -.794E+02 -.110E+02   -.282E+01 -.726E+00 0.358E+00   0.622E-03 0.186E-03 -.221E-03
   0.109E+03 0.515E+02 0.145E+02   -.107E+03 -.522E+02 -.137E+02   -.196E+01 0.714E+00 -.761E+00   0.942E-04 0.120E-03 0.529E-03
   -.110E+03 -.481E+02 -.105E+02   0.108E+03 0.489E+02 0.101E+02   0.196E+01 -.825E+00 0.428E+00   -.579E-04 0.761E-04 0.919E-03
   -.112E+03 -.534E+02 -.130E+01   0.109E+03 0.522E+02 0.178E+01   0.283E+01 0.103E+01 -.394E+00   0.410E-03 -.125E-03 -.536E-03
   -.109E+03 -.492E+02 0.682E+01   0.107E+03 0.500E+02 -.640E+01   0.197E+01 -.739E+00 -.454E+00   0.580E-05 -.607E-04 0.381E-03
   -.953E+02 0.700E+02 -.264E+01   0.950E+02 -.679E+02 0.262E+01   0.325E+00 -.213E+01 -.416E-03   0.280E-04 -.262E-04 -.192E-03
   -.916E+02 0.422E+02 0.262E+02   0.920E+02 -.405E+02 -.264E+02   -.302E+00 -.164E+01 0.194E+00   0.109E-03 0.377E-03 -.385E-03
   -.977E+02 0.705E+02 0.131E+02   0.975E+02 -.685E+02 -.124E+02   0.230E+00 -.204E+01 -.720E+00   -.205E-03 0.140E-03 0.485E-03
   0.908E+02 -.763E+02 -.126E+02   -.907E+02 0.742E+02 0.121E+02   -.160E+00 0.212E+01 0.462E+00   -.115E-03 -.277E-04 0.838E-03
   0.133E+03 -.819E+02 0.696E+01   -.129E+03 0.794E+02 -.652E+01   -.391E+01 0.258E+01 -.367E+00   0.175E-03 0.849E-03 -.101E-02
   0.956E+02 -.692E+02 0.557E+01   -.953E+02 0.671E+02 -.514E+01   -.311E+00 0.207E+01 -.450E+00   0.365E-04 0.256E-04 0.394E-03
   -.111E+02 -.118E+03 -.162E+01   0.953E+01 0.117E+03 0.165E+01   0.162E+01 0.135E+01 -.527E-01   -.105E-04 0.281E-04 -.195E-03
   0.242E+02 -.108E+03 0.219E+02   -.249E+02 0.107E+03 -.223E+02   0.483E+00 0.122E+01 0.360E+00   -.609E-03 -.161E-03 -.608E-03
   -.917E+01 -.119E+03 0.131E+02   0.753E+01 0.118E+03 -.125E+02   0.163E+01 0.126E+01 -.685E+00   0.487E-04 -.148E-03 0.609E-03
   0.126E+02 0.115E+03 -.191E+02   -.109E+02 -.114E+03 0.184E+02   -.174E+01 -.124E+01 0.667E+00   0.217E-03 -.427E-04 0.843E-03
   -.195E+02 0.137E+03 0.675E+01   0.187E+02 -.133E+03 -.649E+01   0.560E+00 -.407E+01 -.177E+00   -.727E-03 -.168E-03 -.941E-03
   0.124E+02 0.118E+03 0.623E+01   -.107E+02 -.117E+03 -.576E+01   -.165E+01 -.131E+01 -.486E+00   -.473E-04 0.147E-04 0.390E-03
   0.116E+01 0.120E+01 -.607E+02   -.832E+00 -.128E+01 0.602E+02   -.321E+00 0.692E-01 0.537E+00   0.197E-03 -.104E-03 0.157E-03
   -.596E+01 0.519E+01 -.464E+02   0.578E+01 -.519E+01 0.472E+02   0.197E+00 -.212E-01 -.737E+00   -.997E-04 -.844E-04 0.430E-04
   0.129E+01 0.141E+01 -.564E+02   -.124E+01 -.138E+01 0.566E+02   -.498E-01 -.239E-01 -.270E+00   0.166E-05 0.171E-04 -.394E-03
   0.226E+01 0.139E+02 0.424E+02   -.219E+01 -.137E+02 -.430E+02   -.104E+00 -.228E+00 0.592E+00   -.265E-03 0.332E-04 0.992E-03
   0.173E+01 -.378E+01 0.579E+02   -.192E+01 0.376E+01 -.573E+02   0.170E+00 0.264E-01 -.606E+00   0.178E-03 -.219E-03 -.976E-03
   -.335E+00 -.925E-01 0.480E+02   0.360E+00 0.911E-01 -.481E+02   -.261E-01 0.400E-02 0.170E-01   0.525E-05 0.167E-04 -.472E-03
   0.515E+01 0.161E+01 -.680E+02   -.501E+01 -.161E+01 0.678E+02   -.135E+00 -.103E-01 0.222E+00   -.516E-04 0.118E-04 0.388E-03
   0.531E+01 -.116E+02 -.371E+02   -.557E+01 0.114E+02 0.369E+02   0.202E+00 0.212E+00 0.209E+00   -.111E-03 -.301E-03 -.609E-03
   0.295E+00 0.194E+01 -.426E+02   -.315E+00 -.191E+01 0.435E+02   0.160E-01 -.236E-01 -.872E+00   0.717E-05 -.200E-04 0.785E-03
   -.562E+01 0.193E+01 0.394E+02   0.560E+01 -.195E+01 -.399E+02   0.225E-01 0.152E-01 0.494E+00   0.402E-04 -.123E-05 0.420E-03
   -.119E+02 0.196E+02 0.572E+02   0.118E+02 -.193E+02 -.580E+02   0.916E-01 -.251E+00 0.808E+00   0.117E-04 -.279E-03 -.111E-02
   -.112E+01 -.199E+01 0.604E+02   0.109E+01 0.196E+01 -.598E+02   0.192E-01 0.295E-01 -.589E+00   0.163E-04 -.551E-05 0.102E-02
   0.102E+02 0.409E+02 -.142E+01   -.112E+02 -.402E+02 0.158E+01   0.994E+00 -.794E+00 -.398E+00   0.549E-05 -.279E-04 -.219E-03
   0.966E+01 0.290E+02 0.143E+02   -.107E+02 -.284E+02 -.144E+02   0.125E+01 -.590E+00 0.436E+00   -.258E-04 0.461E-03 -.143E-03
   0.106E+02 0.399E+02 -.111E+01   -.115E+02 -.392E+02 0.188E+01   0.839E+00 -.693E+00 -.103E+01   0.828E-04 0.133E-03 0.258E-03
   -.773E+01 -.444E+02 -.228E+01   0.884E+01 0.435E+02 0.238E+01   -.116E+01 0.888E+00 -.334E+00   0.823E-05 -.448E-04 0.400E-03
   -.187E+02 -.456E+02 -.452E+01   0.205E+02 0.445E+02 0.403E+01   -.178E+01 0.138E+01 0.131E+01   -.143E-03 0.520E-03 -.508E-03
   -.945E+01 -.420E+02 -.673E-01   0.105E+02 0.412E+02 0.469E+00   -.103E+01 0.776E+00 -.630E+00   -.196E-04 0.103E-04 0.773E-04
   -.409E+02 -.130E+02 -.906E+00   0.407E+02 0.117E+02 0.106E+01   0.215E+00 0.132E+01 -.394E+00   0.201E-04 0.238E-04 -.228E-03
   -.396E+02 -.529E+01 0.116E+02   0.396E+02 0.408E+01 -.119E+02   0.118E-01 0.142E+01 0.690E+00   -.171E-03 -.218E-03 -.959E-04
   -.407E+02 -.111E+02 -.105E+01   0.404E+02 0.994E+01 0.184E+01   0.259E+00 0.108E+01 -.105E+01   -.120E-03 -.730E-04 0.200E-03
   0.435E+02 0.138E+02 0.496E+00   -.432E+02 -.126E+02 -.451E+00   -.261E+00 -.123E+01 -.240E+00   -.131E-04 0.165E-05 0.376E-03
   0.489E+02 0.101E+02 -.216E+01   -.489E+02 -.812E+01 0.193E+01   -.195E+00 -.210E+01 0.966E+00   -.161E-03 -.357E-03 -.495E-03
   0.414E+02 0.123E+02 -.704E+00   -.413E+02 -.111E+02 0.106E+01   -.161E+00 -.128E+01 -.589E+00   -.981E-05 -.299E-04 0.900E-04
   0.318E+02 -.280E+02 -.271E+01   -.306E+02 0.285E+02 0.288E+01   -.119E+01 -.478E+00 -.407E+00   -.190E-04 0.152E-04 -.213E-03
   0.271E+02 -.212E+02 0.913E+01   -.262E+02 0.216E+02 -.970E+01   -.119E+01 -.972E+00 0.657E+00   0.205E-03 -.738E-04 -.380E-03
   0.304E+02 -.310E+02 -.213E-02   -.292E+02 0.314E+02 0.624E+00   -.116E+01 -.395E+00 -.864E+00   0.318E-04 -.107E-03 0.374E-03
   -.310E+02 0.309E+02 -.119E+00   0.298E+02 -.314E+02 0.408E-01   0.123E+01 0.504E+00 -.680E-01   0.935E-05 0.183E-04 0.496E-03
   -.256E+02 0.302E+02 0.508E+01   0.248E+02 -.313E+02 -.461E+01   0.634E+00 0.569E+00 -.122E+00   0.298E-03 -.145E-03 -.656E-03
   -.316E+02 0.295E+02 -.440E+00   0.305E+02 -.300E+02 0.917E+00   0.121E+01 0.498E+00 -.710E+00   0.310E-04 0.212E-04 0.792E-04
   0.350E+00 0.882E+00 -.791E+02   -.381E+00 -.108E+01 0.868E+02   0.175E-01 0.185E+00 -.777E+01   0.127E-05 -.389E-07 0.481E-04
   -.798E+01 -.124E+02 -.751E+02   0.922E+01 0.145E+02 0.831E+02   -.102E+01 -.166E+01 -.798E+01   -.766E-05 0.183E-04 -.714E-04
   -.134E+00 -.113E-02 -.755E+02   0.146E+00 0.131E-02 0.832E+02   -.119E-01 -.204E-02 -.780E+01   -.943E-06 -.144E-05 -.310E-04
   0.173E-02 0.440E+00 -.753E+02   -.104E-01 -.486E+00 0.830E+02   0.717E-02 0.433E-01 -.781E+01   0.643E-06 0.336E-06 0.344E-04
   -.211E+02 -.342E+02 0.497E+02   0.234E+02 0.388E+02 -.552E+02   -.258E+01 -.472E+01 0.547E+01   0.582E-05 0.209E-04 -.124E-03
   -.191E+00 0.236E+00 -.745E+02   0.213E+00 -.259E+00 0.822E+02   -.176E-01 0.310E-01 -.778E+01   -.263E-05 0.323E-05 0.120E-03
   0.155E+02 0.347E+02 -.287E+02   -.181E+02 -.416E+02 0.322E+02   0.255E+01 0.677E+01 -.310E+01   -.197E-04 -.666E-04 -.105E-03
 -----------------------------------------------------------------------------------------------
   0.224E+00 -.372E+01 -.113E+03   -.210E-12 0.142E-13 -.121E-12   -.225E+00 0.373E+01 0.113E+03   -.104E-05 0.451E-03 -.131E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84357      0.70434      0.42343         0.053173     -0.017612      0.107620
      2.64238      0.62606      7.41344        -0.067464      0.012214     -0.175262
      2.82308      0.68661     14.23903         0.081578     -0.045066      0.099027
      1.87616      7.54932      6.39503         0.091031     -0.026550      0.123783
      1.97086      7.57330     13.27606        -0.018806      0.051006     -0.279041
      1.88517      7.55714     20.20519         0.058463     -0.025238      0.123033
      7.57603      2.12491      0.43489        -0.011998      0.054795      0.109956
      7.70957      2.05023      7.42355         0.023998     -0.094610     -0.190200
      7.54182      2.10659     14.25715        -0.033804      0.089333      0.135490
     -2.62862      6.11827      6.35610        -0.035150      0.073145      0.118740
     -2.83204      6.19001     13.25117        -0.011415     -0.046303     -0.233744
     -2.70094      6.13987     20.19431        -0.011351      0.063384      0.123501
      3.95517      5.47641      0.41828        -0.041899     -0.039066      0.113190
      3.98563      5.49368      7.33441         0.072997     -0.013900     -0.123056
      3.94442      5.44642     14.24578        -0.075686     -0.059845      0.054671
      0.84990      2.97620      6.42283        -0.049599     -0.061934      0.080776
      0.80706      2.77600     13.29083         0.081868     -0.013034     -0.172844
      0.83582      2.88888     20.20771        -0.052019     -0.037015      0.134721
      1.95217      7.63806      3.89422        -0.040202      0.013400      0.097628
      1.81715      7.53638     10.77894         0.335165     -0.152485     -0.488979
      1.93609      7.59918     17.70482        -0.056734      0.009131      0.109169
      2.93478      0.74866      2.92510        -0.062587      0.022307      0.126561
      2.92504      0.75618      9.89157         0.180319     -0.060915     -0.193710
      2.89404      0.71460     16.74245        -0.054349      0.017820      0.095476
     -2.72364      6.16766      3.85722         0.009087     -0.039326      0.099337
     -2.66401      6.11800     10.76718        -0.029460      0.305647     -0.442485
     -2.74307      6.15164     17.69308         0.016447     -0.052277      0.103743
      7.46858      2.17189      2.93398         0.007971     -0.066640      0.128579
      7.41639      2.17942      9.89875        -0.091143      0.114886     -0.192384
      7.46044      2.15779     16.75656         0.007917     -0.060570      0.120162
      0.84897      2.74740      3.92166         0.024881      0.025141      0.079378
      0.79422      2.74650     10.82031        -0.076639     -0.262726     -0.001360
      0.82675      2.81008     17.70738         0.035665      0.041950      0.117645
      3.97545      5.42160      2.91918         0.049902      0.048153      0.131379
      3.94985      5.49537      9.84016         0.090075     -0.096480      0.115994
      3.95641      5.40333     16.75122         0.048784      0.050770      0.071193
     -0.82601      4.03934      1.68804        -0.008038     -0.007303      0.019737
     -0.83837      4.04415      8.65357         0.006129     -0.032303     -0.000928
     -0.84452      4.02013     15.49735         0.028028      0.029121      0.032332
      5.65036      4.26772      5.10901        -0.004231      0.007221      0.017711
      5.62165      4.23539     11.99700         0.141251      0.059413     -0.047875
      5.63147      4.25129     18.94585         0.007480      0.008780      0.014485
      1.72611      5.54948      1.68011         0.007979     -0.002471      0.018244
      1.72548      5.56670      8.56883         0.063641      0.005830      0.038587
      1.71279      5.52805     15.50068        -0.033293      0.013811      0.012729
      3.08050      2.76430      5.15872        -0.003897     -0.009048      0.004170
      3.06408      2.75152     12.03442        -0.041352      0.024376     -0.007755
      3.07072      2.75748     18.94223        -0.009688      0.003732      0.018878
     -0.84771      7.01440      1.65880        -0.002634      0.010084      0.018315
     -0.89378      7.01171      8.59952         0.013970     -0.057615     -0.022816
     -0.87921      6.98789     15.47467         0.017581     -0.065990      0.021594
      5.67197      1.31798      5.17304         0.012765     -0.012493      0.021642
      5.62276      1.26934     12.05943         0.032861     -0.185981     -0.077725
      5.64481      1.29069     18.95795         0.001035     -0.008421      0.018774
      5.04203      1.05179      1.61392         0.001192      0.001891      0.029975
      4.93610      1.06664      8.44368         0.107789     -0.070477     -0.049875
      5.01488      1.02425     15.43800         0.012041      0.010988      0.012361
     -0.24180      7.28565      5.09541         0.029520      0.018238      0.033153
     -0.23603      7.21755     12.13094         0.121427     -0.143549     -0.020829
     -0.24373      7.25164     18.91613        -0.003160     -0.001125      0.031105
      6.16548      3.85326      1.61682        -0.001499     -0.000170      0.029691
      6.17557      3.79708      8.47782         0.020059      0.122148     -0.064786
      6.15034      3.84071     15.43635        -0.031540      0.022454      0.026288
     -1.34004      4.42719      5.05732        -0.024159      0.016201      0.036170
     -1.38162      4.46654     12.11241         0.036133      0.160286     -0.017938
     -1.36288      4.44333     18.92305         0.002774     -0.001597      0.030749
      3.16270      3.42273      1.64651         0.002021     -0.000454      0.033976
      3.18190      3.45848      8.60030        -0.131314      0.097888     -0.082196
      3.14799      3.40156     15.47199         0.004987      0.004897      0.011165
      1.63923      4.88673      5.02918         0.000625     -0.012682      0.024965
      1.58460      4.82540     12.03171        -0.126566      0.087768     -0.072136
      1.62542      4.87768     18.90469         0.001371      0.001805      0.028655
      0.01462      0.01526      1.90683        -0.000044     -0.001242      0.084069
      4.65255      8.05806      9.20418         0.359090      0.764933     -0.736966
      4.76797      8.27176     15.71960         0.000424      0.001829      0.047537
      0.01907      0.00914      5.34859        -0.002995     -0.006977      0.154133
      9.50147     -0.03778     12.13619         0.039862      0.086165     -0.157525
      0.00666      0.00992     19.16935        -0.000200     -0.001507      0.075923
      1.20416      2.08719      1.66206         0.000932      0.004284     -0.015814
      1.18182      2.13054      8.57926        -0.154572     -0.276335      0.094590
      1.19551      2.07481     15.53581         0.002290     -0.009913     -0.000794
      3.58915      6.22979      5.08046        -0.015703     -0.029736     -0.001793
      3.51267      6.08595     12.04839        -0.041463     -0.168120      0.089412
      3.58279      6.20989     18.95376         0.001930     -0.001827     -0.026771
      7.17363      0.01731      1.65557        -0.003761     -0.001099     -0.021002
      7.09951      0.00981      8.57943         0.130434      0.031630     -0.021417
      7.14987      0.00156     15.52562         0.021738      0.003850     -0.035079
      2.39278      0.01898      5.08004         0.019561      0.002875     -0.016376
      2.58238     -0.03625     12.03839         0.188294      0.050790      0.071088
      2.39966      0.00854     18.95381         0.000248      0.001526     -0.024480
     -3.56966      6.21589      1.64281         0.002737     -0.003422     -0.019732
     -3.40823      6.17826      8.52030        -0.171733      0.147638     -0.025233
      5.97030      6.19936     15.51673        -0.019854      0.018080     -0.035533
     -1.18161      2.06711      5.09790         0.001310      0.025713     -0.019297
      8.17161      2.23417     12.05528        -0.260869      0.148045      0.084742
     -1.19059      2.08212     18.95967        -0.002830     -0.002068     -0.021742
      0.03157      5.52114      6.80727         0.004036     -0.012059      0.036101
      0.00969      5.49288     13.82753         0.015268     -0.024817      0.055491
      0.01841      5.52243     20.68159        -0.000006     -0.001067     -0.015774
      4.76778      2.84771      6.79209        -0.032809      0.006276      0.025055
      4.75374      2.77286     13.76985        -0.023082      0.007191      0.023244
      4.77467      2.78113     20.65718        -0.000697      0.002585     -0.023548
      4.80188      2.76295      3.37793        -0.003219     -0.001979     -0.012024
      4.78898      2.71262     10.27154        -0.051335      0.039070     -0.015116
      4.78713      2.75661     17.24501        -0.003224     -0.000253     -0.022557
      0.00241      5.56283      3.35215         0.000064      0.001339     -0.016712
     -0.00183      5.56732     10.29355         0.004478     -0.004226     -0.019288
     -0.00842      5.52458     17.22972        -0.001105      0.002635     -0.012496
      3.68834      0.27313      1.65791         0.002006     -0.025255     -0.239319
      3.60157      0.26492      8.56994         0.171089      0.065757      0.418699
      3.66166      0.24682     15.48575        -0.066536      0.062808     -0.261951
      1.11894      8.05486      5.14047        -0.050934      0.016666     -0.228090
      1.10994      8.00929     12.05421         0.029047      0.269656      0.814592
      1.10930      8.03198     18.95410        -0.008596      0.020313     -0.228794
      7.51583      3.06920      1.67140         0.021130      0.016444     -0.241043
      7.53532      3.03566      8.59745        -0.075313      0.209797      0.395501
      7.49661      3.05499     15.50010         0.006296     -0.080153     -0.261935
     -2.68332      5.22352      5.09112         0.011534     -0.021309     -0.194089
     -2.74225      5.23661     12.02359        -0.126501     -0.134803      0.730267
     -2.71528      5.22534     18.94718        -0.016584     -0.023254     -0.230315
      3.16973      4.98473      1.67068        -0.023781      0.004587     -0.240496
      3.18191      5.02899      8.56876        -0.310865     -0.493476      0.083000
      3.15563      4.96302     15.50581         0.045728      0.005048     -0.241500
      1.63456      3.32713      5.12840        -0.007423     -0.015862     -0.146060
      1.60526      3.26804     12.04379        -0.186757     -0.512687      0.354693
      1.62466      3.31578     18.94808         0.024157     -0.001846     -0.232902
     -4.75900      8.25811      6.32916        -0.013341     -0.016885     -0.085798
      0.09291      0.19820     13.07632         0.220394      0.424161      0.016734
      0.00818      0.00993     20.14983        -0.000657     -0.001901     -0.071983
      0.01375      0.00947      2.88677        -0.001529     -0.001992     -0.077967
      0.30795      0.61210     11.47248        -0.226164     -0.195053      0.000676
      4.77048      8.26821     16.70137         0.004968      0.007915     -0.107930
      4.33875      7.21546      9.58045        -0.124864     -0.195226      0.403416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000975      0.005263     -0.004368


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -940.89722375 eV

  energy  without entropy=     -940.89722375  energy(sigma->0) =     -940.89722375
 
 d Force =-0.4542260E-01[-0.132E+00, 0.408E-01]  d Energy =-0.4465490E-01-0.768E-03
 d Force =-0.4753868E+01[-0.522E+01,-0.429E+01]  d Ewald  =-0.4752683E+01-0.119E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.92170     -3.41609     -0.51890
     -3.41609    -49.69075     -0.84184
     -0.51890     -0.84184    -50.46748
  FORCES: max atom, RMS     1.121244    0.234051
  FORCE total and by dimension    2.699207    0.814592
  Stress total and by dimension   85.661668   50.467478
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.351E+00   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6044
 eigenvalue spectrum of G is  4.5995  0.2091  0.0046


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.01: real time    0.01

 real space projection operators:
  total allocation   :      61459.88 KBytes
  max/ min on nodes  :       5758.33       4782.97

    ORTHCH:  cpu time    0.28: real time    0.28
     LOOP+:  cpu time   17.56: real time   17.95


----------------------------------------- Iteration    9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.70: real time    1.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.82: real time    1.83

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6404143E-01  (-0.2075710E+01)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8890529 magnetization 

 Broyden mixing:
  rms(total) = 0.16660E+00    rms(broyden)= 0.16632E+00
  rms(prec ) = 0.16929E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17318.37075870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83703108
  PAW double counting   =    101843.24667427  -101839.65039461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.45836622
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -940.96126511 eV

  energy without entropy =     -940.96126511  energy(sigma->0) =     -940.96126511


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5877632E-01  (-0.7423662E-01)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8896668 magnetization 

 Broyden mixing:
  rms(total) = 0.61572E-01    rms(broyden)= 0.61456E-01
  rms(prec ) = 0.64764E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0776
  1.0776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.47376806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77830920
  PAW double counting   =    101842.61818827  -101839.06042557
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.31689434
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.02004143 eV

  energy without entropy =     -941.02004143  energy(sigma->0) =     -941.02004143


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4758
 total energy-change (2. order) : 0.7444703E-02  (-0.2391749E-02)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8861028 magnetization 

 Broyden mixing:
  rms(total) = 0.34131E-01    rms(broyden)= 0.34110E-01
  rms(prec ) = 0.36263E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5734
  1.0072  2.1396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.80786814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80638626
  PAW double counting   =    101827.39494512  -101823.84353932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.99706971
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01259673 eV

  energy without entropy =     -941.01259673  energy(sigma->0) =     -941.01259673


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4393
 total energy-change (2. order) : 0.1929173E-02  (-0.1438950E-02)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8810930 magnetization 

 Broyden mixing:
  rms(total) = 0.10346E-01    rms(broyden)= 0.10329E-01
  rms(prec ) = 0.11353E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4032
  2.1669  1.0213  1.0213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.93530907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82152147
  PAW double counting   =    101803.69063568  -101800.12986374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.89220097
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01066755 eV

  energy without entropy =     -941.01066755  energy(sigma->0) =     -941.01066755


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6879
 total energy-change (2. order) : 0.3625239E-03  (-0.1554088E-03)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8805042 magnetization 

 Broyden mixing:
  rms(total) = 0.46371E-02    rms(broyden)= 0.46327E-02
  rms(prec ) = 0.51815E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3913
  2.4141  1.0977  1.0977  0.9557

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.77804740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81021308
  PAW double counting   =    101800.17107378  -101796.59581955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.05227401
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01030503 eV

  energy without entropy =     -941.01030503  energy(sigma->0) =     -941.01030503


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.25
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.66

 eigenvalue-minimisations  :  7250
 total energy-change (2. order) : 0.2759854E-04  (-0.3524170E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8805104 magnetization 

 Broyden mixing:
  rms(total) = 0.23745E-02    rms(broyden)= 0.23732E-02
  rms(prec ) = 0.27248E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5183
  2.6405  1.7398  1.0624  1.0745  1.0745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.77110614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80951630
  PAW double counting   =    101796.79202893  -101793.20124611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.07401948
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01027743 eV

  energy without entropy =     -941.01027743  energy(sigma->0) =     -941.01027743


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.22
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  7065
 total energy-change (2. order) : 0.1180760E-04  (-0.1606374E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8800650 magnetization 

 Broyden mixing:
  rms(total) = 0.87302E-03    rms(broyden)= 0.87194E-03
  rms(prec ) = 0.10320E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5014
  2.8118  2.0948  1.0276  0.9969  1.0388  1.0388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.80879701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81206408
  PAW double counting   =    101795.61583973  -101792.01201538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.05190612
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01026562 eV

  energy without entropy =     -941.01026562  energy(sigma->0) =     -941.01026562


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.24: real time    1.24
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  7004
 total energy-change (2. order) :-0.2223765E-05  (-0.6135645E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8800510 magnetization 

 Broyden mixing:
  rms(total) = 0.47345E-03    rms(broyden)= 0.47296E-03
  rms(prec ) = 0.55068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6272
  3.1354  2.3572  1.9173  1.0072  1.0072  1.0440  0.9224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.79786705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81131119
  PAW double counting   =    101795.56208540  -101791.95405087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06629559
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01026785 eV

  energy without entropy =     -941.01026785  energy(sigma->0) =     -941.01026785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6323
 total energy-change (2. order) :-0.1395980E-05  (-0.2643981E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8799660 magnetization 

 Broyden mixing:
  rms(total) = 0.16282E-03    rms(broyden)= 0.16242E-03
  rms(prec ) = 0.17906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6025
  3.4472  2.4632  1.9866  1.0479  1.0479  1.0386  0.8945  0.8945

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.79842968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81153387
  PAW double counting   =    101795.85645129  -101792.24634839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06802541
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01026924 eV

  energy without entropy =     -941.01026924  energy(sigma->0) =     -941.01026924


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    9(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.5115871E-06  (-0.6854360E-06)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8799660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.63385141
  -Hartree energ DENC   =    -17317.80032940
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81169145
  PAW double counting   =    101795.89777122  -101792.28755157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.06640052
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01026976 eV

  energy without entropy =     -941.01026976  energy(sigma->0) =     -941.01026976


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2519       2 -71.5797       3 -71.6016       4 -71.2885       5 -71.7842
       6 -71.2572       7 -71.2340       8 -71.5485       9 -71.6435      10 -71.3427
      11 -71.7331      12 -71.2606      13 -71.2536      14 -71.4890      15 -71.5959
      16 -71.3186      17 -71.7995      18 -71.2490      19 -71.2886      20 -71.7222
      21 -71.3605      22 -71.2087      23 -71.6334      24 -71.4679      25 -71.3265
      26 -71.7182      27 -71.3586      28 -71.1976      29 -71.6828      30 -71.4875
      31 -71.2786      32 -71.9183      33 -71.3665      34 -71.2053      35 -71.7749
      36 -71.4824      37 -71.4557      38 -71.8169      39 -71.8107      40 -71.5584
      41 -72.0481      42 -71.5398      43 -71.4626      44 -71.7392      45 -71.8096
      46 -71.5519      47 -71.9852      48 -71.5423      49 -71.4680      50 -71.8080
      51 -71.7908      52 -71.5299      53 -72.1242      54 -71.5394      55 -71.4389
      56 -71.7846      57 -71.7521      58 -71.5101      59 -72.1826      60 -71.5196
      61 -71.4261      62 -71.7911      63 -71.7705      64 -71.5215      65 -72.0997
      66 -71.5209      67 -71.4373      68 -71.7343      69 -71.7598      70 -71.5104
      71 -72.1304      72 -71.5182      73 -70.9040      74 -70.6625      75 -71.1969
      76 -71.0423      77 -74.8384      78 -70.9755      79 -44.3248      80 -44.9732
      81 -44.5747      82 -44.4021      83 -45.1151      84 -44.3937      85 -44.3178
      86 -44.5398      87 -44.5927      88 -44.4309      89 -45.0843      90 -44.3950
      91 -44.3081      92 -44.7020      93 -44.5975      94 -44.4343      95 -45.1277
      96 -44.3896      97 -44.8685      98 -45.0138      99 -44.6692     100 -44.6688
     101 -44.9905     102 -44.5683     103 -44.6913     104 -45.0765     105 -44.8423
     106 -44.5584     107 -45.0757     108 -44.7473     109 -86.2762     110 -86.6379
     111 -86.5911     112 -86.3400     113 -86.8685     114 -86.3541     115 -86.2669
     116 -86.6417     117 -86.6099     118 -86.3664     119 -86.8212     120 -86.3543
     121 -86.2755     122 -86.6210     123 -86.5960     124 -86.3533     125 -86.8853
     126 -86.3538     127 -35.7771     128 -38.4337     129 -35.6945     130 -35.6387
     131 -38.2983     132 -35.8953     133 -35.3644
 
 
 
 E-fermi :   2.2977     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2746      2.00000
      2     -36.2435      2.00000
      3     -36.2343      2.00000
      4     -36.1907      2.00000
      5     -36.1873      2.00000
      6     -36.1373      2.00000
      7     -36.1102      2.00000
      8     -36.0781      2.00000
      9     -35.9734      2.00000
     10     -35.9522      2.00000
     11     -35.8670      2.00000
     12     -35.8241      2.00000
     13     -35.8067      2.00000
     14     -35.7911      2.00000
     15     -35.7799      2.00000
     16     -35.7234      2.00000
     17     -35.7195      2.00000
     18     -35.7040      2.00000
     19     -35.6879      2.00000
     20     -35.6800      2.00000
     21     -35.6674      2.00000
     22     -35.5565      2.00000
     23     -35.5534      2.00000
     24     -35.5267      2.00000
     25     -35.5202      2.00000
     26     -35.5179      2.00000
     27     -35.5141      2.00000
     28     -35.4479      2.00000
     29     -35.4417      2.00000
     30     -35.4331      2.00000
     31     -19.5139      2.00000
     32     -18.6539      2.00000
     33     -18.5770      2.00000
     34     -18.5353      2.00000
     35     -18.3511      2.00000
     36     -18.3307      2.00000
     37     -18.3096      2.00000
     38     -18.2860      2.00000
     39     -18.2474      2.00000
     40     -18.2310      2.00000
     41     -18.0976      2.00000
     42     -18.0852      2.00000
     43     -18.0402      2.00000
     44     -18.0358      2.00000
     45     -18.0247      2.00000
     46     -18.0101      2.00000
     47     -17.9689      2.00000
     48     -17.8895      2.00000
     49     -17.8844      2.00000
     50     -17.6804      2.00000
     51     -17.6203      2.00000
     52     -17.5521      2.00000
     53     -17.4962      2.00000
     54     -17.4759      2.00000
     55     -17.4446      2.00000
     56     -17.4034      2.00000
     57     -17.3918      2.00000
     58     -17.3708      2.00000
     59     -17.3612      2.00000
     60     -17.3411      2.00000
     61     -17.3060      2.00000
     62     -17.3043      2.00000
     63     -17.2958      2.00000
     64     -17.2876      2.00000
     65     -17.2748      2.00000
     66     -17.2407      2.00000
     67     -17.2030      2.00000
     68     -17.1956      2.00000
     69     -17.1745      2.00000
     70     -17.1662      2.00000
     71     -17.1602      2.00000
     72     -17.1353      2.00000
     73     -17.1319      2.00000
     74     -17.1225      2.00000
     75     -17.0952      2.00000
     76     -17.0843      2.00000
     77     -17.0710      2.00000
     78     -17.0623      2.00000
     79     -17.0596      2.00000
     80     -17.0553      2.00000
     81     -17.0454      2.00000
     82     -17.0259      2.00000
     83     -17.0165      2.00000
     84     -17.0022      2.00000
     85     -16.9867      2.00000
     86     -16.9807      2.00000
     87     -16.9702      2.00000
     88     -16.9619      2.00000
     89     -16.9573      2.00000
     90     -16.9491      2.00000
     91     -16.9345      2.00000
     92     -16.9156      2.00000
     93     -16.9074      2.00000
     94     -16.9022      2.00000
     95     -16.8903      2.00000
     96     -16.8803      2.00000
     97     -16.8768      2.00000
     98     -16.8740      2.00000
     99     -16.8527      2.00000
    100     -16.8422      2.00000
    101     -16.8373      2.00000
    102     -16.8357      2.00000
    103     -16.8178      2.00000
    104     -16.8012      2.00000
    105     -16.7929      2.00000
    106     -16.7755      2.00000
    107     -16.7735      2.00000
    108     -16.7668      2.00000
    109     -16.7623      2.00000
    110     -16.7605      2.00000
    111     -16.7381      2.00000
    112     -16.7106      2.00000
    113     -16.7031      2.00000
    114     -16.7004      2.00000
    115     -16.6985      2.00000
    116     -16.6859      2.00000
    117     -16.6775      2.00000
    118     -16.6719      2.00000
    119     -16.6684      2.00000
    120     -16.6658      2.00000
    121     -16.6486      2.00000
    122     -16.6425      2.00000
    123     -16.6065      2.00000
    124     -16.6052      2.00000
    125     -16.5838      2.00000
    126     -16.5754      2.00000
    127     -16.5662      2.00000
    128     -16.5647      2.00000
    129     -16.5522      2.00000
    130     -16.5512      2.00000
    131     -16.5491      2.00000
    132     -16.4784      2.00000
    133     -16.4700      2.00000
    134     -16.4519      2.00000
    135     -16.4398      2.00000
    136     -16.4370      2.00000
    137     -16.4075      2.00000
    138     -16.3540      2.00000
    139     -16.3486      2.00000
    140     -15.7626      2.00000
    141     -15.6998      2.00000
    142     -15.6594      2.00000
    143     -15.6233      2.00000
    144     -15.5465      2.00000
    145     -15.5055      2.00000
    146     -15.4584      2.00000
    147     -15.4358      2.00000
    148     -15.4217      2.00000
    149     -15.4037      2.00000
    150     -15.3938      2.00000
    151     -15.3893      2.00000
    152     -15.3712      2.00000
    153     -15.3659      2.00000
    154     -15.3487      2.00000
    155     -15.3270      2.00000
    156     -15.3055      2.00000
    157     -15.2874      2.00000
    158     -15.2389      2.00000
    159     -15.2224      2.00000
    160     -15.2120      2.00000
    161     -15.2003      2.00000
    162     -15.1914      2.00000
    163     -15.1869      2.00000
    164     -15.1796      2.00000
    165     -15.1643      2.00000
    166     -15.1584      2.00000
    167     -15.1479      2.00000
    168     -15.1369      2.00000
    169     -15.1279      2.00000
    170     -15.1014      2.00000
    171     -15.0915      2.00000
    172     -15.0691      2.00000
    173     -15.0639      2.00000
    174     -15.0597      2.00000
    175     -15.0148      2.00000
    176     -14.9873      2.00000
    177     -14.9670      2.00000
    178     -14.9659      2.00000
    179     -14.9633      2.00000
    180     -14.9600      2.00000
    181     -14.9417      2.00000
    182     -14.9367      2.00000
    183     -14.9360      2.00000
    184     -14.9241      2.00000
    185     -14.8937      2.00000
    186     -14.8568      2.00000
    187     -14.8532      2.00000
    188     -14.8419      2.00000
    189     -14.8391      2.00000
    190     -14.8298      2.00000
    191     -14.7625      2.00000
    192     -14.7611      2.00000
    193     -14.7580      2.00000
    194     -14.7462      2.00000
    195     -14.5952      2.00000
    196     -14.5499      2.00000
    197     -14.4600      2.00000
    198     -14.2937      2.00000
    199      -7.5572      2.00000
    200      -5.4976      2.00000
    201      -5.2368      2.00000
    202      -5.1990      2.00000
    203      -5.1722      2.00000
    204      -5.1187      2.00000
    205      -4.9947      2.00000
    206      -4.9782      2.00000
    207      -4.9462      2.00000
    208      -4.9389      2.00000
    209      -4.9341      2.00000
    210      -4.8181      2.00000
    211      -4.7359      2.00000
    212      -4.7300      2.00000
    213      -4.6820      2.00000
    214      -4.6717      2.00000
    215      -4.6486      2.00000
    216      -4.5953      2.00000
    217      -4.5901      2.00000
    218      -3.6701      2.00000
    219      -3.3503      2.00000
    220      -3.3117      2.00000
    221      -3.2721      2.00000
    222      -3.1610      2.00000
    223      -3.1139      2.00000
    224      -3.0798      2.00000
    225      -3.0745      2.00000
    226      -3.0628      2.00000
    227      -3.0406      2.00000
    228      -2.9945      2.00000
    229      -2.9621      2.00000
    230      -2.9344      2.00000
    231      -2.9205      2.00000
    232      -2.8705      2.00000
    233      -2.8530      2.00000
    234      -2.8477      2.00000
    235      -2.8362      2.00000
    236      -2.8209      2.00000
    237      -2.8115      2.00000
    238      -2.8067      2.00000
    239      -2.7931      2.00000
    240      -2.7848      2.00000
    241      -2.7594      2.00000
    242      -2.7515      2.00000
    243      -2.7394      2.00000
    244      -2.7250      2.00000
    245      -2.6888      2.00000
    246      -2.6724      2.00000
    247      -2.6588      2.00000
    248      -2.6414      2.00000
    249      -2.6323      2.00000
    250      -2.6133      2.00000
    251      -2.6040      2.00000
    252      -2.5860      2.00000
    253      -2.5682      2.00000
    254      -2.5452      2.00000
    255      -2.5399      2.00000
    256      -2.5310      2.00000
    257      -2.4708      2.00000
    258      -2.4641      2.00000
    259      -2.4565      2.00000
    260      -2.4381      2.00000
    261      -2.3651      2.00000
    262      -2.3568      2.00000
    263      -2.3512      2.00000
    264      -2.3484      2.00000
    265      -2.3350      2.00000
    266      -2.3071      2.00000
    267      -2.2981      2.00000
    268      -2.2848      2.00000
    269      -2.2271      2.00000
    270      -2.2011      2.00000
    271      -2.1966      2.00000
    272      -2.1765      2.00000
    273      -2.1707      2.00000
    274      -2.1422      2.00000
    275      -1.9994      2.00000
    276      -1.9942      2.00000
    277      -1.9379      2.00000
    278      -1.6663      2.00000
    279      -1.3697      2.00000
    280      -1.2796      2.00000
    281      -1.0843      2.00000
    282      -1.0567      2.00000
    283      -1.0423      2.00000
    284      -1.0035      2.00000
    285      -0.9155      2.00000
    286      -0.9020      2.00000
    287      -0.8880      2.00000
    288      -0.8615      2.00000
    289      -0.8353      2.00000
    290      -0.8168      2.00000
    291      -0.7629      2.00000
    292      -0.7485      2.00000
    293      -0.7349      2.00000
    294      -0.7101      2.00000
    295      -0.6919      2.00000
    296      -0.6722      2.00000
    297      -0.6647      2.00000
    298      -0.6331      2.00000
    299      -0.6000      2.00000
    300      -0.5920      2.00000
    301      -0.5869      2.00000
    302      -0.5774      2.00000
    303      -0.5257      2.00000
    304      -0.5240      2.00000
    305      -0.5217      2.00000
    306      -0.4980      2.00000
    307      -0.4615      2.00000
    308      -0.4396      2.00000
    309      -0.4362      2.00000
    310      -0.4143      2.00000
    311      -0.4030      2.00000
    312      -0.3969      2.00000
    313      -0.3881      2.00000
    314      -0.3796      2.00000
    315      -0.3589      2.00000
    316      -0.3203      2.00000
    317      -0.3080      2.00000
    318      -0.2961      2.00000
    319      -0.2787      2.00000
    320      -0.2714      2.00000
    321      -0.2471      2.00000
    322      -0.2428      2.00000
    323      -0.2381      2.00000
    324      -0.2218      2.00000
    325      -0.1749      2.00000
    326      -0.1734      2.00000
    327      -0.1344      2.00000
    328      -0.1288      2.00000
    329      -0.1149      2.00000
    330      -0.1012      2.00000
    331      -0.0958      2.00000
    332      -0.0860      2.00000
    333      -0.0583      2.00000
    334      -0.0470      2.00000
    335      -0.0331      2.00000
    336      -0.0084      2.00000
    337       0.0087      2.00000
    338       0.0308      2.00000
    339       0.0917      2.00000
    340       0.1048      2.00000
    341       0.1199      2.00000
    342       0.1228      2.00000
    343       0.1417      2.00000
    344       0.1453      2.00000
    345       0.1891      2.00000
    346       0.2116      2.00000
    347       0.2237      2.00000
    348       0.2377      2.00000
    349       0.2626      2.00000
    350       0.2704      2.00000
    351       0.2814      2.00000
    352       0.2964      2.00000
    353       0.3008      2.00000
    354       0.3075      2.00000
    355       0.3653      2.00000
    356       0.3685      2.00000
    357       0.4080      2.00000
    358       0.4170      2.00000
    359       0.4240      2.00000
    360       0.4346      2.00000
    361       0.4470      2.00000
    362       0.4502      2.00000
    363       0.5266      2.00000
    364       0.5333      2.00000
    365       0.5670      2.00000
    366       0.6445      2.00000
    367       0.6485      2.00000
    368       0.7726      2.00000
    369       0.8117      2.00000
    370       0.8874      2.00000
    371       0.8916      2.00000
    372       0.9197      2.00000
    373       0.9631      2.00000
    374       1.0129      2.00000
    375       1.0241      2.00000
    376       1.0358      2.00000
    377       1.0464      2.00000
    378       1.0654      2.00000
    379       1.0897      2.00000
    380       1.0989      2.00000
    381       1.1209      2.00000
    382       1.1339      2.00000
    383       1.1419      2.00000
    384       1.1479      2.00000
    385       1.1927      2.00000
    386       1.1983      2.00000
    387       1.2178      2.00000
    388       1.2228      2.00000
    389       1.2469      2.00000
    390       1.2585      2.00000
    391       1.2720      2.00000
    392       1.2730      2.00000
    393       1.2796      2.00000
    394       1.3201      2.00000
    395       1.3361      2.00000
    396       1.3460      2.00000
    397       1.3760      2.00000
    398       1.4100      2.00000
    399       1.4352      2.00000
    400       1.4418      2.00000
    401       1.4461      2.00000
    402       1.4636      2.00000
    403       1.4705      2.00000
    404       1.4768      2.00000
    405       1.4934      2.00000
    406       1.4975      2.00000
    407       1.5135      2.00000
    408       1.5559      2.00000
    409       1.5659      2.00000
    410       1.5809      2.00000
    411       1.5883      2.00000
    412       1.5964      2.00000
    413       1.5997      2.00000
    414       1.6463      2.00000
    415       1.6539      2.00000
    416       1.6697      2.00000
    417       1.7061      2.00000
    418       1.7357      2.00000
    419       1.7504      2.00000
    420       1.7521      2.00000
    421       1.7746      2.00000
    422       1.7941      2.00000
    423       1.8124      2.00000
    424       1.8205      2.00000
    425       1.8790      2.00000
    426       1.9060      2.00000
    427       1.9118      2.00000
    428       1.9139      2.00000
    429       1.9236      2.00000
    430       1.9871      2.00000
    431       1.9925      2.00000
    432       2.0051      2.00000
    433       6.6628      0.00000
    434       7.4931      0.00000
    435       7.6727      0.00000
    436       8.0180      0.00000
    437       8.0885      0.00000
    438       8.1349      0.00000
    439       8.1532      0.00000
    440       8.3367      0.00000
    441       8.4343      0.00000
    442       8.5021      0.00000
    443       8.5373      0.00000
    444       8.5563      0.00000
    445       8.5622      0.00000
    446       8.5702      0.00000
    447       8.5747      0.00000
    448       8.6212      0.00000
    449       8.6691      0.00000
    450       8.6933      0.00000
    451       8.7068      0.00000
    452       8.7323      0.00000
    453       8.7592      0.00000
    454       8.7658      0.00000
    455       8.8304      0.00000
    456       8.8426      0.00000
    457       8.8905      0.00000
    458       8.9136      0.00000
    459       8.9290      0.00000
    460       8.9331      0.00000
    461       8.9378      0.00000
    462       8.9433      0.00000
    463       8.9678      0.00000
    464       8.9764      0.00000
    465       8.9832      0.00000
    466       9.0009      0.00000
    467       9.0287      0.00000
    468       9.0464      0.00000
    469       9.0590      0.00000
    470       9.1282      0.00000
    471       9.1379      0.00000
    472       9.1509      0.00000
    473       9.1951      0.00000
    474       9.2073      0.00000
    475       9.2201      0.00000
    476       9.2439      0.00000
    477       9.2489      0.00000
    478       9.2600      0.00000
    479       9.2757      0.00000
    480       9.2862      0.00000
    481       9.2989      0.00000
    482       9.3118      0.00000
    483       9.3150      0.00000
    484       9.3513      0.00000
    485       9.3641      0.00000
    486       9.3844      0.00000
    487       9.4120      0.00000
    488       9.4357      0.00000
    489       9.4407      0.00000
    490       9.4503      0.00000
    491       9.4706      0.00000
    492       9.4766      0.00000
    493       9.4878      0.00000
    494       9.4976      0.00000
    495       9.5073      0.00000
    496       9.5200      0.00000
    497       9.5253      0.00000
    498       9.5410      0.00000
    499       9.5741      0.00000
    500       9.5894      0.00000
    501       9.6107      0.00000
    502       9.6154      0.00000
    503       9.6296      0.00000
    504       9.6398      0.00000
    505       9.6442      0.00000
    506       9.6617      0.00000
    507       9.6829      0.00000
    508       9.6872      0.00000
    509       9.7138      0.00000
    510       9.7332      0.00000
    511       9.7527      0.00000
    512       9.7632      0.00000
    513       9.7693      0.00000
    514       9.7776      0.00000
    515       9.7913      0.00000
    516       9.8207      0.00000
    517       9.8381      0.00000
    518       9.8435      0.00000
    519       9.8535      0.00000
    520       9.8624      0.00000
    521       9.8873      0.00000
    522       9.8997      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2746      2.00000
      2     -36.2435      2.00000
      3     -36.2343      2.00000
      4     -36.1907      2.00000
      5     -36.1873      2.00000
      6     -36.1373      2.00000
      7     -36.1102      2.00000
      8     -36.0781      2.00000
      9     -35.9734      2.00000
     10     -35.9522      2.00000
     11     -35.8670      2.00000
     12     -35.8241      2.00000
     13     -35.8067      2.00000
     14     -35.7911      2.00000
     15     -35.7799      2.00000
     16     -35.7235      2.00000
     17     -35.7195      2.00000
     18     -35.7040      2.00000
     19     -35.6879      2.00000
     20     -35.6800      2.00000
     21     -35.6674      2.00000
     22     -35.5565      2.00000
     23     -35.5534      2.00000
     24     -35.5267      2.00000
     25     -35.5203      2.00000
     26     -35.5179      2.00000
     27     -35.5141      2.00000
     28     -35.4479      2.00000
     29     -35.4417      2.00000
     30     -35.4331      2.00000
     31     -19.5193      2.00000
     32     -18.6796      2.00000
     33     -18.5425      2.00000
     34     -18.5064      2.00000
     35     -18.3851      2.00000
     36     -18.3365      2.00000
     37     -18.3166      2.00000
     38     -18.2690      2.00000
     39     -18.2495      2.00000
     40     -18.1997      2.00000
     41     -18.1118      2.00000
     42     -18.1056      2.00000
     43     -18.0489      2.00000
     44     -18.0397      2.00000
     45     -18.0186      2.00000
     46     -17.9979      2.00000
     47     -17.9770      2.00000
     48     -17.9084      2.00000
     49     -17.8572      2.00000
     50     -17.6570      2.00000
     51     -17.6069      2.00000
     52     -17.5717      2.00000
     53     -17.4772      2.00000
     54     -17.4685      2.00000
     55     -17.4408      2.00000
     56     -17.4300      2.00000
     57     -17.3933      2.00000
     58     -17.3628      2.00000
     59     -17.3604      2.00000
     60     -17.3354      2.00000
     61     -17.3203      2.00000
     62     -17.3148      2.00000
     63     -17.2970      2.00000
     64     -17.2695      2.00000
     65     -17.2393      2.00000
     66     -17.2263      2.00000
     67     -17.2138      2.00000
     68     -17.2001      2.00000
     69     -17.1851      2.00000
     70     -17.1766      2.00000
     71     -17.1710      2.00000
     72     -17.1459      2.00000
     73     -17.1255      2.00000
     74     -17.1236      2.00000
     75     -17.1041      2.00000
     76     -17.0965      2.00000
     77     -17.0808      2.00000
     78     -17.0697      2.00000
     79     -17.0557      2.00000
     80     -17.0477      2.00000
     81     -17.0380      2.00000
     82     -17.0317      2.00000
     83     -17.0238      2.00000
     84     -17.0108      2.00000
     85     -16.9982      2.00000
     86     -16.9872      2.00000
     87     -16.9748      2.00000
     88     -16.9644      2.00000
     89     -16.9586      2.00000
     90     -16.9466      2.00000
     91     -16.9289      2.00000
     92     -16.9260      2.00000
     93     -16.9089      2.00000
     94     -16.8990      2.00000
     95     -16.8910      2.00000
     96     -16.8797      2.00000
     97     -16.8748      2.00000
     98     -16.8595      2.00000
     99     -16.8504      2.00000
    100     -16.8431      2.00000
    101     -16.8286      2.00000
    102     -16.8208      2.00000
    103     -16.8137      2.00000
    104     -16.8034      2.00000
    105     -16.7872      2.00000
    106     -16.7795      2.00000
    107     -16.7709      2.00000
    108     -16.7679      2.00000
    109     -16.7655      2.00000
    110     -16.7507      2.00000
    111     -16.7360      2.00000
    112     -16.7230      2.00000
    113     -16.7138      2.00000
    114     -16.7105      2.00000
    115     -16.7051      2.00000
    116     -16.7025      2.00000
    117     -16.6814      2.00000
    118     -16.6749      2.00000
    119     -16.6638      2.00000
    120     -16.6479      2.00000
    121     -16.6385      2.00000
    122     -16.6258      2.00000
    123     -16.6051      2.00000
    124     -16.5975      2.00000
    125     -16.5897      2.00000
    126     -16.5816      2.00000
    127     -16.5763      2.00000
    128     -16.5627      2.00000
    129     -16.5522      2.00000
    130     -16.5508      2.00000
    131     -16.5394      2.00000
    132     -16.5000      2.00000
    133     -16.4768      2.00000
    134     -16.4427      2.00000
    135     -16.4399      2.00000
    136     -16.4134      2.00000
    137     -16.4069      2.00000
    138     -16.3695      2.00000
    139     -16.3455      2.00000
    140     -15.7645      2.00000
    141     -15.6795      2.00000
    142     -15.6521      2.00000
    143     -15.6163      2.00000
    144     -15.5449      2.00000
    145     -15.4957      2.00000
    146     -15.4754      2.00000
    147     -15.4593      2.00000
    148     -15.4364      2.00000
    149     -15.4163      2.00000
    150     -15.3929      2.00000
    151     -15.3799      2.00000
    152     -15.3702      2.00000
    153     -15.3510      2.00000
    154     -15.3439      2.00000
    155     -15.3254      2.00000
    156     -15.2994      2.00000
    157     -15.2919      2.00000
    158     -15.2376      2.00000
    159     -15.2322      2.00000
    160     -15.2130      2.00000
    161     -15.2022      2.00000
    162     -15.2002      2.00000
    163     -15.1885      2.00000
    164     -15.1857      2.00000
    165     -15.1724      2.00000
    166     -15.1696      2.00000
    167     -15.1537      2.00000
    168     -15.1430      2.00000
    169     -15.1194      2.00000
    170     -15.0975      2.00000
    171     -15.0808      2.00000
    172     -15.0738      2.00000
    173     -15.0613      2.00000
    174     -15.0418      2.00000
    175     -15.0285      2.00000
    176     -15.0166      2.00000
    177     -15.0081      2.00000
    178     -14.9916      2.00000
    179     -14.9767      2.00000
    180     -14.9613      2.00000
    181     -14.9342      2.00000
    182     -14.9231      2.00000
    183     -14.9132      2.00000
    184     -14.8979      2.00000
    185     -14.8834      2.00000
    186     -14.8651      2.00000
    187     -14.8579      2.00000
    188     -14.8465      2.00000
    189     -14.8248      2.00000
    190     -14.8023      2.00000
    191     -14.7679      2.00000
    192     -14.7606      2.00000
    193     -14.7487      2.00000
    194     -14.7323      2.00000
    195     -14.5828      2.00000
    196     -14.5386      2.00000
    197     -14.4631      2.00000
    198     -14.2855      2.00000
    199      -7.5583      2.00000
    200      -5.4104      2.00000
    201      -5.2910      2.00000
    202      -5.2215      2.00000
    203      -5.1084      2.00000
    204      -5.0810      2.00000
    205      -4.9979      2.00000
    206      -4.9952      2.00000
    207      -4.9707      2.00000
    208      -4.9469      2.00000
    209      -4.8852      2.00000
    210      -4.8034      2.00000
    211      -4.7969      2.00000
    212      -4.7468      2.00000
    213      -4.7063      2.00000
    214      -4.6809      2.00000
    215      -4.6612      2.00000
    216      -4.6064      2.00000
    217      -4.5397      2.00000
    218      -3.7908      2.00000
    219      -3.4442      2.00000
    220      -3.3957      2.00000
    221      -3.2889      2.00000
    222      -3.2331      2.00000
    223      -3.1454      2.00000
    224      -3.1155      2.00000
    225      -3.0992      2.00000
    226      -3.0788      2.00000
    227      -3.0593      2.00000
    228      -3.0184      2.00000
    229      -3.0027      2.00000
    230      -2.9663      2.00000
    231      -2.9649      2.00000
    232      -2.9489      2.00000
    233      -2.9298      2.00000
    234      -2.9007      2.00000
    235      -2.8640      2.00000
    236      -2.8067      2.00000
    237      -2.7867      2.00000
    238      -2.7827      2.00000
    239      -2.7614      2.00000
    240      -2.7515      2.00000
    241      -2.7425      2.00000
    242      -2.7301      2.00000
    243      -2.7214      2.00000
    244      -2.6988      2.00000
    245      -2.6922      2.00000
    246      -2.6724      2.00000
    247      -2.6541      2.00000
    248      -2.6380      2.00000
    249      -2.6318      2.00000
    250      -2.5968      2.00000
    251      -2.5886      2.00000
    252      -2.5755      2.00000
    253      -2.5586      2.00000
    254      -2.5456      2.00000
    255      -2.5166      2.00000
    256      -2.4950      2.00000
    257      -2.4882      2.00000
    258      -2.4536      2.00000
    259      -2.4489      2.00000
    260      -2.4153      2.00000
    261      -2.3793      2.00000
    262      -2.3733      2.00000
    263      -2.3439      2.00000
    264      -2.3353      2.00000
    265      -2.2861      2.00000
    266      -2.2694      2.00000
    267      -2.2307      2.00000
    268      -2.2267      2.00000
    269      -2.1887      2.00000
    270      -2.1807      2.00000
    271      -2.1523      2.00000
    272      -2.1259      2.00000
    273      -2.0933      2.00000
    274      -2.0610      2.00000
    275      -1.9957      2.00000
    276      -1.9833      2.00000
    277      -1.8936      2.00000
    278      -1.6618      2.00000
    279      -1.2208      2.00000
    280      -1.1873      2.00000
    281      -1.0734      2.00000
    282      -1.0559      2.00000
    283      -0.9917      2.00000
    284      -0.9537      2.00000
    285      -0.9489      2.00000
    286      -0.8680      2.00000
    287      -0.8436      2.00000
    288      -0.8291      2.00000
    289      -0.7972      2.00000
    290      -0.7807      2.00000
    291      -0.7509      2.00000
    292      -0.7383      2.00000
    293      -0.7288      2.00000
    294      -0.7117      2.00000
    295      -0.6912      2.00000
    296      -0.6729      2.00000
    297      -0.6725      2.00000
    298      -0.6456      2.00000
    299      -0.6179      2.00000
    300      -0.6015      2.00000
    301      -0.5964      2.00000
    302      -0.5641      2.00000
    303      -0.5517      2.00000
    304      -0.5443      2.00000
    305      -0.5037      2.00000
    306      -0.4902      2.00000
    307      -0.4754      2.00000
    308      -0.4519      2.00000
    309      -0.4352      2.00000
    310      -0.4180      2.00000
    311      -0.3956      2.00000
    312      -0.3762      2.00000
    313      -0.3678      2.00000
    314      -0.3546      2.00000
    315      -0.3390      2.00000
    316      -0.3346      2.00000
    317      -0.3101      2.00000
    318      -0.3043      2.00000
    319      -0.2927      2.00000
    320      -0.2795      2.00000
    321      -0.2648      2.00000
    322      -0.2349      2.00000
    323      -0.2284      2.00000
    324      -0.2239      2.00000
    325      -0.2036      2.00000
    326      -0.1877      2.00000
    327      -0.1865      2.00000
    328      -0.1455      2.00000
    329      -0.1398      2.00000
    330      -0.1255      2.00000
    331      -0.1129      2.00000
    332      -0.1099      2.00000
    333      -0.0707      2.00000
    334      -0.0578      2.00000
    335      -0.0468      2.00000
    336      -0.0066      2.00000
    337       0.0121      2.00000
    338       0.0210      2.00000
    339       0.0390      2.00000
    340       0.0549      2.00000
    341       0.0617      2.00000
    342       0.0877      2.00000
    343       0.0986      2.00000
    344       0.1525      2.00000
    345       0.1578      2.00000
    346       0.1669      2.00000
    347       0.2000      2.00000
    348       0.2112      2.00000
    349       0.2264      2.00000
    350       0.2471      2.00000
    351       0.2582      2.00000
    352       0.2833      2.00000
    353       0.2960      2.00000
    354       0.3344      2.00000
    355       0.3427      2.00000
    356       0.3753      2.00000
    357       0.4032      2.00000
    358       0.4312      2.00000
    359       0.4575      2.00000
    360       0.4715      2.00000
    361       0.4885      2.00000
    362       0.5324      2.00000
    363       0.5572      2.00000
    364       0.5617      2.00000
    365       0.6480      2.00000
    366       0.6732      2.00000
    367       0.6980      2.00000
    368       0.7194      2.00000
    369       0.7548      2.00000
    370       0.8113      2.00000
    371       0.8574      2.00000
    372       0.9189      2.00000
    373       0.9608      2.00000
    374       0.9773      2.00000
    375       1.0233      2.00000
    376       1.0409      2.00000
    377       1.0705      2.00000
    378       1.0775      2.00000
    379       1.0991      2.00000
    380       1.1062      2.00000
    381       1.1398      2.00000
    382       1.1644      2.00000
    383       1.1898      2.00000
    384       1.2122      2.00000
    385       1.2171      2.00000
    386       1.2282      2.00000
    387       1.2375      2.00000
    388       1.2535      2.00000
    389       1.2600      2.00000
    390       1.2693      2.00000
    391       1.3049      2.00000
    392       1.3091      2.00000
    393       1.3156      2.00000
    394       1.3270      2.00000
    395       1.3526      2.00000
    396       1.3595      2.00000
    397       1.3829      2.00000
    398       1.3907      2.00000
    399       1.4031      2.00000
    400       1.4171      2.00000
    401       1.4313      2.00000
    402       1.4550      2.00000
    403       1.4675      2.00000
    404       1.4741      2.00000
    405       1.4787      2.00000
    406       1.5017      2.00000
    407       1.5122      2.00000
    408       1.5356      2.00000
    409       1.5389      2.00000
    410       1.5618      2.00000
    411       1.5870      2.00000
    412       1.5917      2.00000
    413       1.6056      2.00000
    414       1.6186      2.00000
    415       1.6286      2.00000
    416       1.6481      2.00000
    417       1.6794      2.00000
    418       1.6888      2.00000
    419       1.7011      2.00000
    420       1.7053      2.00000
    421       1.7355      2.00000
    422       1.7656      2.00000
    423       1.7781      2.00000
    424       1.7917      2.00000
    425       1.8094      2.00000
    426       1.8327      2.00000
    427       1.8702      2.00000
    428       1.9007      2.00000
    429       1.9347      2.00000
    430       1.9694      2.00000
    431       1.9895      2.00000
    432       2.0414      2.00000
    433       6.9748      0.00000
    434       7.8559      0.00000
    435       7.9063      0.00000
    436       8.0262      0.00000
    437       8.0858      0.00000
    438       8.1782      0.00000
    439       8.2263      0.00000
    440       8.3062      0.00000
    441       8.3903      0.00000
    442       8.4438      0.00000
    443       8.4748      0.00000
    444       8.4987      0.00000
    445       8.5345      0.00000
    446       8.5675      0.00000
    447       8.6033      0.00000
    448       8.6135      0.00000
    449       8.6298      0.00000
    450       8.6933      0.00000
    451       8.7133      0.00000
    452       8.7347      0.00000
    453       8.7426      0.00000
    454       8.7913      0.00000
    455       8.8148      0.00000
    456       8.8315      0.00000
    457       8.8613      0.00000
    458       8.8692      0.00000
    459       8.8997      0.00000
    460       8.9112      0.00000
    461       8.9624      0.00000
    462       8.9698      0.00000
    463       9.0035      0.00000
    464       9.0210      0.00000
    465       9.0289      0.00000
    466       9.0324      0.00000
    467       9.0805      0.00000
    468       9.0850      0.00000
    469       9.1189      0.00000
    470       9.1235      0.00000
    471       9.1290      0.00000
    472       9.1624      0.00000
    473       9.1762      0.00000
    474       9.1933      0.00000
    475       9.2102      0.00000
    476       9.2251      0.00000
    477       9.2385      0.00000
    478       9.2486      0.00000
    479       9.2665      0.00000
    480       9.2827      0.00000
    481       9.3002      0.00000
    482       9.3093      0.00000
    483       9.3149      0.00000
    484       9.3343      0.00000
    485       9.3572      0.00000
    486       9.3621      0.00000
    487       9.3690      0.00000
    488       9.3872      0.00000
    489       9.3956      0.00000
    490       9.4086      0.00000
    491       9.4236      0.00000
    492       9.4434      0.00000
    493       9.4508      0.00000
    494       9.4637      0.00000
    495       9.4872      0.00000
    496       9.5075      0.00000
    497       9.5159      0.00000
    498       9.5381      0.00000
    499       9.5531      0.00000
    500       9.5571      0.00000
    501       9.5614      0.00000
    502       9.5853      0.00000
    503       9.5987      0.00000
    504       9.6086      0.00000
    505       9.6124      0.00000
    506       9.6326      0.00000
    507       9.6504      0.00000
    508       9.6592      0.00000
    509       9.6761      0.00000
    510       9.7002      0.00000
    511       9.7089      0.00000
    512       9.7221      0.00000
    513       9.7332      0.00000
    514       9.7555      0.00000
    515       9.7653      0.00000
    516       9.7736      0.00000
    517       9.7904      0.00000
    518       9.8004      0.00000
    519       9.8326      0.00000
    520       9.8379      0.00000
    521       9.8588      0.00000
    522       9.9021      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2746      2.00000
      2     -36.2435      2.00000
      3     -36.2343      2.00000
      4     -36.1907      2.00000
      5     -36.1873      2.00000
      6     -36.1373      2.00000
      7     -36.1102      2.00000
      8     -36.0781      2.00000
      9     -35.9734      2.00000
     10     -35.9522      2.00000
     11     -35.8670      2.00000
     12     -35.8241      2.00000
     13     -35.8067      2.00000
     14     -35.7911      2.00000
     15     -35.7799      2.00000
     16     -35.7235      2.00000
     17     -35.7195      2.00000
     18     -35.7040      2.00000
     19     -35.6879      2.00000
     20     -35.6800      2.00000
     21     -35.6674      2.00000
     22     -35.5565      2.00000
     23     -35.5534      2.00000
     24     -35.5267      2.00000
     25     -35.5203      2.00000
     26     -35.5179      2.00000
     27     -35.5141      2.00000
     28     -35.4479      2.00000
     29     -35.4417      2.00000
     30     -35.4331      2.00000
     31     -19.5188      2.00000
     32     -18.6760      2.00000
     33     -18.5671      2.00000
     34     -18.4866      2.00000
     35     -18.3735      2.00000
     36     -18.3420      2.00000
     37     -18.3326      2.00000
     38     -18.2616      2.00000
     39     -18.2445      2.00000
     40     -18.2033      2.00000
     41     -18.1151      2.00000
     42     -18.1101      2.00000
     43     -18.0471      2.00000
     44     -18.0309      2.00000
     45     -18.0169      2.00000
     46     -17.9900      2.00000
     47     -17.9825      2.00000
     48     -17.9222      2.00000
     49     -17.8525      2.00000
     50     -17.6460      2.00000
     51     -17.6211      2.00000
     52     -17.5541      2.00000
     53     -17.4807      2.00000
     54     -17.4620      2.00000
     55     -17.4467      2.00000
     56     -17.4305      2.00000
     57     -17.3948      2.00000
     58     -17.3696      2.00000
     59     -17.3475      2.00000
     60     -17.3304      2.00000
     61     -17.3235      2.00000
     62     -17.3167      2.00000
     63     -17.2883      2.00000
     64     -17.2729      2.00000
     65     -17.2424      2.00000
     66     -17.2289      2.00000
     67     -17.2200      2.00000
     68     -17.1991      2.00000
     69     -17.1892      2.00000
     70     -17.1724      2.00000
     71     -17.1672      2.00000
     72     -17.1444      2.00000
     73     -17.1249      2.00000
     74     -17.1165      2.00000
     75     -17.0997      2.00000
     76     -17.0975      2.00000
     77     -17.0835      2.00000
     78     -17.0756      2.00000
     79     -17.0619      2.00000
     80     -17.0517      2.00000
     81     -17.0415      2.00000
     82     -17.0302      2.00000
     83     -17.0164      2.00000
     84     -17.0068      2.00000
     85     -16.9950      2.00000
     86     -16.9880      2.00000
     87     -16.9747      2.00000
     88     -16.9695      2.00000
     89     -16.9660      2.00000
     90     -16.9606      2.00000
     91     -16.9518      2.00000
     92     -16.9319      2.00000
     93     -16.9005      2.00000
     94     -16.8914      2.00000
     95     -16.8874      2.00000
     96     -16.8788      2.00000
     97     -16.8706      2.00000
     98     -16.8521      2.00000
     99     -16.8496      2.00000
    100     -16.8434      2.00000
    101     -16.8255      2.00000
    102     -16.8243      2.00000
    103     -16.8040      2.00000
    104     -16.7992      2.00000
    105     -16.7945      2.00000
    106     -16.7805      2.00000
    107     -16.7688      2.00000
    108     -16.7666      2.00000
    109     -16.7625      2.00000
    110     -16.7495      2.00000
    111     -16.7453      2.00000
    112     -16.7336      2.00000
    113     -16.7163      2.00000
    114     -16.7074      2.00000
    115     -16.7056      2.00000
    116     -16.6995      2.00000
    117     -16.6813      2.00000
    118     -16.6768      2.00000
    119     -16.6611      2.00000
    120     -16.6452      2.00000
    121     -16.6360      2.00000
    122     -16.6278      2.00000
    123     -16.6064      2.00000
    124     -16.5971      2.00000
    125     -16.5916      2.00000
    126     -16.5784      2.00000
    127     -16.5761      2.00000
    128     -16.5610      2.00000
    129     -16.5536      2.00000
    130     -16.5505      2.00000
    131     -16.5387      2.00000
    132     -16.4929      2.00000
    133     -16.4773      2.00000
    134     -16.4506      2.00000
    135     -16.4376      2.00000
    136     -16.4097      2.00000
    137     -16.4067      2.00000
    138     -16.3746      2.00000
    139     -16.3428      2.00000
    140     -15.7439      2.00000
    141     -15.6989      2.00000
    142     -15.6464      2.00000
    143     -15.6060      2.00000
    144     -15.5400      2.00000
    145     -15.5079      2.00000
    146     -15.4897      2.00000
    147     -15.4509      2.00000
    148     -15.4238      2.00000
    149     -15.4080      2.00000
    150     -15.3964      2.00000
    151     -15.3853      2.00000
    152     -15.3713      2.00000
    153     -15.3632      2.00000
    154     -15.3474      2.00000
    155     -15.3267      2.00000
    156     -15.3155      2.00000
    157     -15.2811      2.00000
    158     -15.2410      2.00000
    159     -15.2263      2.00000
    160     -15.2158      2.00000
    161     -15.1996      2.00000
    162     -15.1952      2.00000
    163     -15.1853      2.00000
    164     -15.1783      2.00000
    165     -15.1759      2.00000
    166     -15.1645      2.00000
    167     -15.1628      2.00000
    168     -15.1421      2.00000
    169     -15.1148      2.00000
    170     -15.1016      2.00000
    171     -15.0867      2.00000
    172     -15.0749      2.00000
    173     -15.0573      2.00000
    174     -15.0492      2.00000
    175     -15.0296      2.00000
    176     -15.0087      2.00000
    177     -15.0021      2.00000
    178     -14.9925      2.00000
    179     -14.9765      2.00000
    180     -14.9548      2.00000
    181     -14.9360      2.00000
    182     -14.9289      2.00000
    183     -14.9067      2.00000
    184     -14.8975      2.00000
    185     -14.8902      2.00000
    186     -14.8651      2.00000
    187     -14.8599      2.00000
    188     -14.8436      2.00000
    189     -14.8321      2.00000
    190     -14.7961      2.00000
    191     -14.7652      2.00000
    192     -14.7618      2.00000
    193     -14.7521      2.00000
    194     -14.7314      2.00000
    195     -14.5832      2.00000
    196     -14.5383      2.00000
    197     -14.4630      2.00000
    198     -14.2864      2.00000
    199      -7.5579      2.00000
    200      -5.3901      2.00000
    201      -5.2914      2.00000
    202      -5.2488      2.00000
    203      -5.1087      2.00000
    204      -5.0796      2.00000
    205      -5.0014      2.00000
    206      -4.9906      2.00000
    207      -4.9676      2.00000
    208      -4.9509      2.00000
    209      -4.8856      2.00000
    210      -4.8063      2.00000
    211      -4.7913      2.00000
    212      -4.7470      2.00000
    213      -4.6974      2.00000
    214      -4.6775      2.00000
    215      -4.6679      2.00000
    216      -4.6097      2.00000
    217      -4.5402      2.00000
    218      -3.7227      2.00000
    219      -3.5214      2.00000
    220      -3.3796      2.00000
    221      -3.2740      2.00000
    222      -3.2471      2.00000
    223      -3.1411      2.00000
    224      -3.1284      2.00000
    225      -3.0979      2.00000
    226      -3.0671      2.00000
    227      -3.0596      2.00000
    228      -3.0104      2.00000
    229      -3.0007      2.00000
    230      -2.9777      2.00000
    231      -2.9697      2.00000
    232      -2.9641      2.00000
    233      -2.9193      2.00000
    234      -2.9039      2.00000
    235      -2.8873      2.00000
    236      -2.8081      2.00000
    237      -2.7910      2.00000
    238      -2.7850      2.00000
    239      -2.7503      2.00000
    240      -2.7403      2.00000
    241      -2.7395      2.00000
    242      -2.7219      2.00000
    243      -2.7154      2.00000
    244      -2.7036      2.00000
    245      -2.6832      2.00000
    246      -2.6739      2.00000
    247      -2.6655      2.00000
    248      -2.6477      2.00000
    249      -2.6333      2.00000
    250      -2.6175      2.00000
    251      -2.5960      2.00000
    252      -2.5670      2.00000
    253      -2.5505      2.00000
    254      -2.5417      2.00000
    255      -2.5170      2.00000
    256      -2.5023      2.00000
    257      -2.4818      2.00000
    258      -2.4538      2.00000
    259      -2.4436      2.00000
    260      -2.4132      2.00000
    261      -2.3866      2.00000
    262      -2.3768      2.00000
    263      -2.3411      2.00000
    264      -2.3362      2.00000
    265      -2.2955      2.00000
    266      -2.2786      2.00000
    267      -2.2274      2.00000
    268      -2.2191      2.00000
    269      -2.1848      2.00000
    270      -2.1705      2.00000
    271      -2.1510      2.00000
    272      -2.1297      2.00000
    273      -2.0959      2.00000
    274      -2.0588      2.00000
    275      -1.9920      2.00000
    276      -1.9706      2.00000
    277      -1.8919      2.00000
    278      -1.6612      2.00000
    279      -1.2182      2.00000
    280      -1.1720      2.00000
    281      -1.0839      2.00000
    282      -1.0615      2.00000
    283      -1.0061      2.00000
    284      -0.9545      2.00000
    285      -0.9271      2.00000
    286      -0.8997      2.00000
    287      -0.8536      2.00000
    288      -0.8138      2.00000
    289      -0.7949      2.00000
    290      -0.7767      2.00000
    291      -0.7454      2.00000
    292      -0.7292      2.00000
    293      -0.7211      2.00000
    294      -0.7039      2.00000
    295      -0.6910      2.00000
    296      -0.6639      2.00000
    297      -0.6474      2.00000
    298      -0.6443      2.00000
    299      -0.6329      2.00000
    300      -0.6184      2.00000
    301      -0.5861      2.00000
    302      -0.5687      2.00000
    303      -0.5468      2.00000
    304      -0.5315      2.00000
    305      -0.5304      2.00000
    306      -0.4909      2.00000
    307      -0.4758      2.00000
    308      -0.4626      2.00000
    309      -0.4382      2.00000
    310      -0.4256      2.00000
    311      -0.3921      2.00000
    312      -0.3912      2.00000
    313      -0.3686      2.00000
    314      -0.3584      2.00000
    315      -0.3390      2.00000
    316      -0.3223      2.00000
    317      -0.3103      2.00000
    318      -0.3015      2.00000
    319      -0.2874      2.00000
    320      -0.2685      2.00000
    321      -0.2625      2.00000
    322      -0.2401      2.00000
    323      -0.2244      2.00000
    324      -0.2229      2.00000
    325      -0.2083      2.00000
    326      -0.1976      2.00000
    327      -0.1779      2.00000
    328      -0.1607      2.00000
    329      -0.1376      2.00000
    330      -0.1259      2.00000
    331      -0.1120      2.00000
    332      -0.0947      2.00000
    333      -0.0668      2.00000
    334      -0.0434      2.00000
    335      -0.0331      2.00000
    336      -0.0062      2.00000
    337      -0.0024      2.00000
    338       0.0157      2.00000
    339       0.0280      2.00000
    340       0.0539      2.00000
    341       0.0591      2.00000
    342       0.0799      2.00000
    343       0.1117      2.00000
    344       0.1360      2.00000
    345       0.1647      2.00000
    346       0.1782      2.00000
    347       0.1918      2.00000
    348       0.2099      2.00000
    349       0.2266      2.00000
    350       0.2477      2.00000
    351       0.2584      2.00000
    352       0.2782      2.00000
    353       0.2987      2.00000
    354       0.3269      2.00000
    355       0.3482      2.00000
    356       0.3776      2.00000
    357       0.4053      2.00000
    358       0.4219      2.00000
    359       0.4464      2.00000
    360       0.4819      2.00000
    361       0.4897      2.00000
    362       0.5220      2.00000
    363       0.5554      2.00000
    364       0.5597      2.00000
    365       0.6448      2.00000
    366       0.6752      2.00000
    367       0.6949      2.00000
    368       0.7232      2.00000
    369       0.7503      2.00000
    370       0.8198      2.00000
    371       0.8671      2.00000
    372       0.9231      2.00000
    373       0.9506      2.00000
    374       0.9992      2.00000
    375       1.0212      2.00000
    376       1.0505      2.00000
    377       1.0686      2.00000
    378       1.0927      2.00000
    379       1.0958      2.00000
    380       1.1058      2.00000
    381       1.1320      2.00000
    382       1.1603      2.00000
    383       1.1882      2.00000
    384       1.2050      2.00000
    385       1.2194      2.00000
    386       1.2296      2.00000
    387       1.2340      2.00000
    388       1.2455      2.00000
    389       1.2500      2.00000
    390       1.2738      2.00000
    391       1.2870      2.00000
    392       1.2963      2.00000
    393       1.3284      2.00000
    394       1.3325      2.00000
    395       1.3497      2.00000
    396       1.3661      2.00000
    397       1.3778      2.00000
    398       1.3934      2.00000
    399       1.4138      2.00000
    400       1.4262      2.00000
    401       1.4367      2.00000
    402       1.4517      2.00000
    403       1.4526      2.00000
    404       1.4750      2.00000
    405       1.4829      2.00000
    406       1.4968      2.00000
    407       1.5109      2.00000
    408       1.5209      2.00000
    409       1.5420      2.00000
    410       1.5622      2.00000
    411       1.5767      2.00000
    412       1.5955      2.00000
    413       1.6063      2.00000
    414       1.6141      2.00000
    415       1.6298      2.00000
    416       1.6601      2.00000
    417       1.6834      2.00000
    418       1.6980      2.00000
    419       1.7033      2.00000
    420       1.7198      2.00000
    421       1.7394      2.00000
    422       1.7618      2.00000
    423       1.7837      2.00000
    424       1.7946      2.00000
    425       1.8142      2.00000
    426       1.8320      2.00000
    427       1.8687      2.00000
    428       1.8894      2.00000
    429       1.9312      2.00000
    430       1.9680      2.00000
    431       1.9929      2.00000
    432       2.0399      2.00000
    433       6.9672      0.00000
    434       7.7933      0.00000
    435       7.9228      0.00000
    436       8.0467      0.00000
    437       8.1035      0.00000
    438       8.2051      0.00000
    439       8.2201      0.00000
    440       8.2941      0.00000
    441       8.4056      0.00000
    442       8.4300      0.00000
    443       8.4626      0.00000
    444       8.4805      0.00000
    445       8.5283      0.00000
    446       8.5753      0.00000
    447       8.6152      0.00000
    448       8.6390      0.00000
    449       8.6556      0.00000
    450       8.6899      0.00000
    451       8.7313      0.00000
    452       8.7549      0.00000
    453       8.7583      0.00000
    454       8.7840      0.00000
    455       8.8054      0.00000
    456       8.8343      0.00000
    457       8.8726      0.00000
    458       8.8805      0.00000
    459       8.8999      0.00000
    460       8.9204      0.00000
    461       8.9478      0.00000
    462       8.9539      0.00000
    463       8.9934      0.00000
    464       9.0076      0.00000
    465       9.0209      0.00000
    466       9.0381      0.00000
    467       9.0610      0.00000
    468       9.0886      0.00000
    469       9.1122      0.00000
    470       9.1371      0.00000
    471       9.1448      0.00000
    472       9.1604      0.00000
    473       9.1746      0.00000
    474       9.1975      0.00000
    475       9.2006      0.00000
    476       9.2274      0.00000
    477       9.2354      0.00000
    478       9.2386      0.00000
    479       9.2647      0.00000
    480       9.2773      0.00000
    481       9.2939      0.00000
    482       9.3014      0.00000
    483       9.3176      0.00000
    484       9.3329      0.00000
    485       9.3490      0.00000
    486       9.3582      0.00000
    487       9.3672      0.00000
    488       9.3878      0.00000
    489       9.4042      0.00000
    490       9.4166      0.00000
    491       9.4336      0.00000
    492       9.4415      0.00000
    493       9.4581      0.00000
    494       9.4769      0.00000
    495       9.4971      0.00000
    496       9.5047      0.00000
    497       9.5220      0.00000
    498       9.5341      0.00000
    499       9.5396      0.00000
    500       9.5535      0.00000
    501       9.5655      0.00000
    502       9.5766      0.00000
    503       9.5943      0.00000
    504       9.6047      0.00000
    505       9.6126      0.00000
    506       9.6315      0.00000
    507       9.6471      0.00000
    508       9.6590      0.00000
    509       9.6732      0.00000
    510       9.6858      0.00000
    511       9.6971      0.00000
    512       9.7178      0.00000
    513       9.7322      0.00000
    514       9.7423      0.00000
    515       9.7494      0.00000
    516       9.7707      0.00000
    517       9.8082      0.00000
    518       9.8241      0.00000
    519       9.8458      0.00000
    520       9.8576      0.00000
    521       9.8705      0.00000
    522       9.8799      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2746      2.00000
      2     -36.2435      2.00000
      3     -36.2343      2.00000
      4     -36.1907      2.00000
      5     -36.1873      2.00000
      6     -36.1373      2.00000
      7     -36.1102      2.00000
      8     -36.0781      2.00000
      9     -35.9734      2.00000
     10     -35.9522      2.00000
     11     -35.8670      2.00000
     12     -35.8241      2.00000
     13     -35.8067      2.00000
     14     -35.7911      2.00000
     15     -35.7799      2.00000
     16     -35.7235      2.00000
     17     -35.7195      2.00000
     18     -35.7040      2.00000
     19     -35.6879      2.00000
     20     -35.6800      2.00000
     21     -35.6674      2.00000
     22     -35.5565      2.00000
     23     -35.5534      2.00000
     24     -35.5267      2.00000
     25     -35.5203      2.00000
     26     -35.5179      2.00000
     27     -35.5141      2.00000
     28     -35.4479      2.00000
     29     -35.4417      2.00000
     30     -35.4331      2.00000
     31     -19.5178      2.00000
     32     -18.6728      2.00000
     33     -18.5678      2.00000
     34     -18.4929      2.00000
     35     -18.3862      2.00000
     36     -18.3447      2.00000
     37     -18.2995      2.00000
     38     -18.2744      2.00000
     39     -18.2400      2.00000
     40     -18.2135      2.00000
     41     -18.1175      2.00000
     42     -18.1106      2.00000
     43     -18.0396      2.00000
     44     -18.0257      2.00000
     45     -18.0203      2.00000
     46     -18.0004      2.00000
     47     -17.9849      2.00000
     48     -17.9179      2.00000
     49     -17.8528      2.00000
     50     -17.6590      2.00000
     51     -17.6187      2.00000
     52     -17.4969      2.00000
     53     -17.4821      2.00000
     54     -17.4656      2.00000
     55     -17.4525      2.00000
     56     -17.4384      2.00000
     57     -17.3929      2.00000
     58     -17.3834      2.00000
     59     -17.3558      2.00000
     60     -17.3508      2.00000
     61     -17.3306      2.00000
     62     -17.3110      2.00000
     63     -17.2925      2.00000
     64     -17.2550      2.00000
     65     -17.2397      2.00000
     66     -17.2320      2.00000
     67     -17.2116      2.00000
     68     -17.2014      2.00000
     69     -17.1883      2.00000
     70     -17.1717      2.00000
     71     -17.1673      2.00000
     72     -17.1514      2.00000
     73     -17.1367      2.00000
     74     -17.1237      2.00000
     75     -17.1082      2.00000
     76     -17.0967      2.00000
     77     -17.0821      2.00000
     78     -17.0692      2.00000
     79     -17.0544      2.00000
     80     -17.0444      2.00000
     81     -17.0331      2.00000
     82     -17.0259      2.00000
     83     -17.0198      2.00000
     84     -17.0040      2.00000
     85     -16.9894      2.00000
     86     -16.9774      2.00000
     87     -16.9764      2.00000
     88     -16.9713      2.00000
     89     -16.9642      2.00000
     90     -16.9511      2.00000
     91     -16.9364      2.00000
     92     -16.9213      2.00000
     93     -16.9155      2.00000
     94     -16.9121      2.00000
     95     -16.8948      2.00000
     96     -16.8813      2.00000
     97     -16.8726      2.00000
     98     -16.8631      2.00000
     99     -16.8447      2.00000
    100     -16.8437      2.00000
    101     -16.8326      2.00000
    102     -16.8286      2.00000
    103     -16.8133      2.00000
    104     -16.7926      2.00000
    105     -16.7876      2.00000
    106     -16.7740      2.00000
    107     -16.7726      2.00000
    108     -16.7683      2.00000
    109     -16.7554      2.00000
    110     -16.7478      2.00000
    111     -16.7407      2.00000
    112     -16.7354      2.00000
    113     -16.7180      2.00000
    114     -16.7112      2.00000
    115     -16.7033      2.00000
    116     -16.6975      2.00000
    117     -16.6818      2.00000
    118     -16.6751      2.00000
    119     -16.6600      2.00000
    120     -16.6473      2.00000
    121     -16.6347      2.00000
    122     -16.6278      2.00000
    123     -16.6064      2.00000
    124     -16.5979      2.00000
    125     -16.5935      2.00000
    126     -16.5808      2.00000
    127     -16.5741      2.00000
    128     -16.5637      2.00000
    129     -16.5524      2.00000
    130     -16.5517      2.00000
    131     -16.5377      2.00000
    132     -16.4979      2.00000
    133     -16.4757      2.00000
    134     -16.4447      2.00000
    135     -16.4403      2.00000
    136     -16.4087      2.00000
    137     -16.4075      2.00000
    138     -16.3714      2.00000
    139     -16.3447      2.00000
    140     -15.7603      2.00000
    141     -15.6988      2.00000
    142     -15.6302      2.00000
    143     -15.5956      2.00000
    144     -15.5495      2.00000
    145     -15.4968      2.00000
    146     -15.4880      2.00000
    147     -15.4616      2.00000
    148     -15.4277      2.00000
    149     -15.4178      2.00000
    150     -15.3981      2.00000
    151     -15.3814      2.00000
    152     -15.3719      2.00000
    153     -15.3615      2.00000
    154     -15.3289      2.00000
    155     -15.3206      2.00000
    156     -15.3145      2.00000
    157     -15.2850      2.00000
    158     -15.2400      2.00000
    159     -15.2278      2.00000
    160     -15.2196      2.00000
    161     -15.2078      2.00000
    162     -15.2004      2.00000
    163     -15.1867      2.00000
    164     -15.1778      2.00000
    165     -15.1726      2.00000
    166     -15.1671      2.00000
    167     -15.1626      2.00000
    168     -15.1404      2.00000
    169     -15.1094      2.00000
    170     -15.0980      2.00000
    171     -15.0895      2.00000
    172     -15.0761      2.00000
    173     -15.0546      2.00000
    174     -15.0464      2.00000
    175     -15.0343      2.00000
    176     -15.0118      2.00000
    177     -15.0016      2.00000
    178     -14.9901      2.00000
    179     -14.9837      2.00000
    180     -14.9585      2.00000
    181     -14.9300      2.00000
    182     -14.9270      2.00000
    183     -14.9141      2.00000
    184     -14.8918      2.00000
    185     -14.8879      2.00000
    186     -14.8660      2.00000
    187     -14.8589      2.00000
    188     -14.8437      2.00000
    189     -14.8280      2.00000
    190     -14.8008      2.00000
    191     -14.7672      2.00000
    192     -14.7603      2.00000
    193     -14.7495      2.00000
    194     -14.7329      2.00000
    195     -14.5829      2.00000
    196     -14.5383      2.00000
    197     -14.4633      2.00000
    198     -14.2900      2.00000
    199      -7.5579      2.00000
    200      -5.3987      2.00000
    201      -5.3067      2.00000
    202      -5.2146      2.00000
    203      -5.1042      2.00000
    204      -5.0809      2.00000
    205      -5.0062      2.00000
    206      -4.9885      2.00000
    207      -4.9674      2.00000
    208      -4.9536      2.00000
    209      -4.8822      2.00000
    210      -4.8028      2.00000
    211      -4.7925      2.00000
    212      -4.7503      2.00000
    213      -4.7070      2.00000
    214      -4.6809      2.00000
    215      -4.6608      2.00000
    216      -4.6055      2.00000
    217      -4.5400      2.00000
    218      -3.7013      2.00000
    219      -3.5318      2.00000
    220      -3.3812      2.00000
    221      -3.2670      2.00000
    222      -3.2417      2.00000
    223      -3.1488      2.00000
    224      -3.1093      2.00000
    225      -3.0932      2.00000
    226      -3.0606      2.00000
    227      -3.0557      2.00000
    228      -3.0149      2.00000
    229      -2.9929      2.00000
    230      -2.9657      2.00000
    231      -2.9613      2.00000
    232      -2.9580      2.00000
    233      -2.9392      2.00000
    234      -2.8979      2.00000
    235      -2.8611      2.00000
    236      -2.8535      2.00000
    237      -2.8056      2.00000
    238      -2.7872      2.00000
    239      -2.7643      2.00000
    240      -2.7509      2.00000
    241      -2.7402      2.00000
    242      -2.7352      2.00000
    243      -2.7246      2.00000
    244      -2.7200      2.00000
    245      -2.6861      2.00000
    246      -2.6664      2.00000
    247      -2.6582      2.00000
    248      -2.6386      2.00000
    249      -2.6316      2.00000
    250      -2.6030      2.00000
    251      -2.5962      2.00000
    252      -2.5694      2.00000
    253      -2.5565      2.00000
    254      -2.5464      2.00000
    255      -2.5179      2.00000
    256      -2.4987      2.00000
    257      -2.4846      2.00000
    258      -2.4528      2.00000
    259      -2.4307      2.00000
    260      -2.4186      2.00000
    261      -2.3880      2.00000
    262      -2.3798      2.00000
    263      -2.3480      2.00000
    264      -2.3306      2.00000
    265      -2.2877      2.00000
    266      -2.2789      2.00000
    267      -2.2355      2.00000
    268      -2.2219      2.00000
    269      -2.1914      2.00000
    270      -2.1829      2.00000
    271      -2.1515      2.00000
    272      -2.1276      2.00000
    273      -2.0908      2.00000
    274      -2.0493      2.00000
    275      -1.9959      2.00000
    276      -1.9749      2.00000
    277      -1.9193      2.00000
    278      -1.6626      2.00000
    279      -1.2348      2.00000
    280      -1.1677      2.00000
    281      -1.0566      2.00000
    282      -1.0447      2.00000
    283      -1.0056      2.00000
    284      -0.9597      2.00000
    285      -0.9437      2.00000
    286      -0.8719      2.00000
    287      -0.8500      2.00000
    288      -0.8094      2.00000
    289      -0.7931      2.00000
    290      -0.7815      2.00000
    291      -0.7545      2.00000
    292      -0.7297      2.00000
    293      -0.7223      2.00000
    294      -0.7133      2.00000
    295      -0.7017      2.00000
    296      -0.6840      2.00000
    297      -0.6752      2.00000
    298      -0.6350      2.00000
    299      -0.6248      2.00000
    300      -0.6145      2.00000
    301      -0.5989      2.00000
    302      -0.5627      2.00000
    303      -0.5525      2.00000
    304      -0.5336      2.00000
    305      -0.5209      2.00000
    306      -0.5005      2.00000
    307      -0.4591      2.00000
    308      -0.4448      2.00000
    309      -0.4392      2.00000
    310      -0.4142      2.00000
    311      -0.3886      2.00000
    312      -0.3776      2.00000
    313      -0.3644      2.00000
    314      -0.3544      2.00000
    315      -0.3400      2.00000
    316      -0.3206      2.00000
    317      -0.3094      2.00000
    318      -0.3058      2.00000
    319      -0.2841      2.00000
    320      -0.2771      2.00000
    321      -0.2659      2.00000
    322      -0.2360      2.00000
    323      -0.2295      2.00000
    324      -0.2139      2.00000
    325      -0.2047      2.00000
    326      -0.1877      2.00000
    327      -0.1849      2.00000
    328      -0.1498      2.00000
    329      -0.1413      2.00000
    330      -0.1281      2.00000
    331      -0.1205      2.00000
    332      -0.1080      2.00000
    333      -0.0943      2.00000
    334      -0.0570      2.00000
    335      -0.0384      2.00000
    336      -0.0053      2.00000
    337       0.0013      2.00000
    338       0.0190      2.00000
    339       0.0565      2.00000
    340       0.0585      2.00000
    341       0.0672      2.00000
    342       0.0853      2.00000
    343       0.1055      2.00000
    344       0.1435      2.00000
    345       0.1499      2.00000
    346       0.1752      2.00000
    347       0.2036      2.00000
    348       0.2123      2.00000
    349       0.2278      2.00000
    350       0.2437      2.00000
    351       0.2598      2.00000
    352       0.2886      2.00000
    353       0.2948      2.00000
    354       0.3390      2.00000
    355       0.3438      2.00000
    356       0.3782      2.00000
    357       0.4052      2.00000
    358       0.4259      2.00000
    359       0.4463      2.00000
    360       0.4770      2.00000
    361       0.4940      2.00000
    362       0.5260      2.00000
    363       0.5481      2.00000
    364       0.5629      2.00000
    365       0.6486      2.00000
    366       0.6712      2.00000
    367       0.7000      2.00000
    368       0.7229      2.00000
    369       0.7266      2.00000
    370       0.8577      2.00000
    371       0.8850      2.00000
    372       0.9109      2.00000
    373       0.9548      2.00000
    374       1.0022      2.00000
    375       1.0248      2.00000
    376       1.0395      2.00000
    377       1.0606      2.00000
    378       1.0717      2.00000
    379       1.0918      2.00000
    380       1.1037      2.00000
    381       1.1353      2.00000
    382       1.1665      2.00000
    383       1.2012      2.00000
    384       1.2056      2.00000
    385       1.2169      2.00000
    386       1.2329      2.00000
    387       1.2354      2.00000
    388       1.2403      2.00000
    389       1.2539      2.00000
    390       1.2734      2.00000
    391       1.2821      2.00000
    392       1.3028      2.00000
    393       1.3225      2.00000
    394       1.3410      2.00000
    395       1.3587      2.00000
    396       1.3861      2.00000
    397       1.3909      2.00000
    398       1.3984      2.00000
    399       1.4125      2.00000
    400       1.4273      2.00000
    401       1.4325      2.00000
    402       1.4459      2.00000
    403       1.4600      2.00000
    404       1.4691      2.00000
    405       1.4900      2.00000
    406       1.4959      2.00000
    407       1.5124      2.00000
    408       1.5216      2.00000
    409       1.5397      2.00000
    410       1.5594      2.00000
    411       1.5828      2.00000
    412       1.5930      2.00000
    413       1.6098      2.00000
    414       1.6149      2.00000
    415       1.6353      2.00000
    416       1.6517      2.00000
    417       1.6564      2.00000
    418       1.6822      2.00000
    419       1.6961      2.00000
    420       1.7053      2.00000
    421       1.7351      2.00000
    422       1.7649      2.00000
    423       1.7809      2.00000
    424       1.7864      2.00000
    425       1.8125      2.00000
    426       1.8311      2.00000
    427       1.8733      2.00000
    428       1.8978      2.00000
    429       1.9328      2.00000
    430       1.9708      2.00000
    431       1.9910      2.00000
    432       2.0395      2.00000
    433       6.9277      0.00000
    434       7.8572      0.00000
    435       7.8926      0.00000
    436       8.0313      0.00000
    437       8.0803      0.00000
    438       8.1586      0.00000
    439       8.2530      0.00000
    440       8.3379      0.00000
    441       8.3989      0.00000
    442       8.4653      0.00000
    443       8.4923      0.00000
    444       8.5100      0.00000
    445       8.5323      0.00000
    446       8.5641      0.00000
    447       8.5995      0.00000
    448       8.6115      0.00000
    449       8.6541      0.00000
    450       8.6560      0.00000
    451       8.6824      0.00000
    452       8.7229      0.00000
    453       8.7569      0.00000
    454       8.7926      0.00000
    455       8.8273      0.00000
    456       8.8333      0.00000
    457       8.8676      0.00000
    458       8.8783      0.00000
    459       8.8920      0.00000
    460       8.9337      0.00000
    461       8.9593      0.00000
    462       8.9754      0.00000
    463       8.9973      0.00000
    464       9.0109      0.00000
    465       9.0230      0.00000
    466       9.0418      0.00000
    467       9.0671      0.00000
    468       9.0912      0.00000
    469       9.0976      0.00000
    470       9.1397      0.00000
    471       9.1514      0.00000
    472       9.1595      0.00000
    473       9.1644      0.00000
    474       9.1937      0.00000
    475       9.2041      0.00000
    476       9.2272      0.00000
    477       9.2337      0.00000
    478       9.2450      0.00000
    479       9.2489      0.00000
    480       9.2652      0.00000
    481       9.2818      0.00000
    482       9.2935      0.00000
    483       9.3233      0.00000
    484       9.3266      0.00000
    485       9.3477      0.00000
    486       9.3585      0.00000
    487       9.3672      0.00000
    488       9.3819      0.00000
    489       9.3995      0.00000
    490       9.4201      0.00000
    491       9.4284      0.00000
    492       9.4353      0.00000
    493       9.4623      0.00000
    494       9.4715      0.00000
    495       9.4899      0.00000
    496       9.5110      0.00000
    497       9.5231      0.00000
    498       9.5421      0.00000
    499       9.5485      0.00000
    500       9.5681      0.00000
    501       9.5781      0.00000
    502       9.5877      0.00000
    503       9.5943      0.00000
    504       9.6013      0.00000
    505       9.6141      0.00000
    506       9.6238      0.00000
    507       9.6480      0.00000
    508       9.6629      0.00000
    509       9.6884      0.00000
    510       9.6960      0.00000
    511       9.7090      0.00000
    512       9.7150      0.00000
    513       9.7252      0.00000
    514       9.7501      0.00000
    515       9.7650      0.00000
    516       9.7839      0.00000
    517       9.7956      0.00000
    518       9.8237      0.00000
    519       9.8329      0.00000
    520       9.8559      0.00000
    521       9.8602      0.00000
    522       9.8779      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.030  -8.514   0.026   0.020  10.234  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.337   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.276
 -0.029   0.037  10.234  -0.034  -0.027 -12.150   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.276   0.036  -0.096 -12.207
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.156  -0.020   0.060   0.040
 -0.087  -0.082   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16905.59014-16800.33637-15832.17550    43.84908   -13.48130   -32.61467
  Hartree  5579.34727  5617.44808  6121.00506    13.86166     3.97000   -13.47364
  E(xc)   -4053.68791 -4053.16234 -4048.90324     0.19155    -0.20572    -0.07582
  Local   -1948.49482 -2068.84451 -3498.21449   -45.37865    -1.62841    40.15165
  n-local -2183.43820 -2182.53525 -2200.04813     1.64922     0.72446    -0.35325
  augment  1164.18492  1162.53520  1165.93600    -0.98429     0.62141     0.51468
  Kinetic 15136.15986 15110.82340 15077.00933   -16.65667     9.34760     5.70689
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -47.61552   -50.16830   -51.48748    -3.46809    -0.65196    -0.14416
  in kB     -46.56193   -49.05823   -50.34822    -3.39135    -0.63754    -0.14097
  external pressure =      -48.66 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.396E+01 0.964E+02   -.113E+03 0.554E+01 -.123E+03   0.178E+02 -.949E+01 0.266E+02   0.265E-04 -.122E-03 0.336E-03
   0.108E+03 0.923E+00 0.108E+03   -.128E+03 0.636E+01 -.134E+03   0.205E+02 -.731E+01 0.264E+02   -.343E-03 -.126E-03 -.837E-04
   0.107E+03 0.173E+00 0.913E+02   -.124E+03 0.960E+01 -.117E+03   0.175E+02 -.980E+01 0.253E+02   -.126E-03 0.210E-05 -.641E-04
   -.909E+02 -.232E+01 -.998E+02   0.107E+03 -.899E+01 0.127E+03   -.162E+02 0.113E+02 -.269E+02   0.229E-03 -.135E-04 0.607E-04
   -.106E+03 -.653E+01 -.104E+03   0.125E+03 -.299E+01 0.131E+03   -.185E+02 0.955E+01 -.272E+02   0.216E-03 -.515E-04 0.165E-03
   -.883E+02 -.219E+01 -.105E+03   0.105E+03 -.839E+01 0.132E+03   -.165E+02 0.106E+02 -.276E+02   0.136E-03 -.966E-04 0.403E-03
   -.502E+02 0.793E+02 0.965E+02   0.512E+02 -.993E+02 -.123E+03   -.947E+00 0.200E+02 0.266E+02   0.961E-04 0.867E-04 0.342E-03
   -.624E+02 0.877E+02 0.106E+03   0.665E+02 -.109E+03 -.133E+03   -.409E+01 0.211E+02 0.267E+02   0.183E-03 -.434E-03 -.245E-03
   -.560E+02 0.904E+02 0.869E+02   0.567E+02 -.111E+03 -.112E+03   -.669E+00 0.202E+02 0.250E+02   0.757E-04 -.796E-04 0.927E-04
   0.479E+02 -.746E+02 -.923E+02   -.463E+02 0.940E+02 0.119E+03   -.163E+01 -.194E+02 -.264E+02   -.124E-03 0.195E-03 0.959E-04
   0.649E+02 -.842E+02 -.105E+03   -.670E+02 0.105E+03 0.132E+03   0.204E+01 -.204E+02 -.273E+02   -.162E-03 0.686E-04 0.191E-03
   0.449E+02 -.755E+02 -.104E+03   -.441E+02 0.951E+02 0.131E+03   -.777E+00 -.197E+02 -.274E+02   0.135E-04 0.161E-03 0.414E-03
   -.422E+02 -.823E+02 0.967E+02   0.591E+02 0.924E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.105E-03 0.363E-04 0.355E-03
   -.478E+02 -.869E+02 0.107E+03   0.654E+02 0.974E+02 -.134E+03   -.177E+02 -.106E+02 0.274E+02   0.292E-03 0.869E-04 -.365E-03
   -.463E+02 -.893E+02 0.950E+02   0.633E+02 0.994E+02 -.121E+03   -.170E+02 -.101E+02 0.257E+02   -.161E-04 0.866E-04 -.133E-03
   0.415E+02 0.777E+02 -.103E+03   -.587E+02 -.850E+02 0.130E+03   0.172E+02 0.726E+01 -.273E+02   -.115E-03 -.154E-03 -.224E-03
   0.451E+02 0.902E+02 -.975E+02   -.625E+02 -.100E+03 0.125E+03   0.173E+02 0.986E+01 -.273E+02   0.194E-03 -.211E-03 0.162E-03
   0.412E+02 0.768E+02 -.106E+03   -.585E+02 -.857E+02 0.134E+03   0.173E+02 0.895E+01 -.277E+02   -.171E-03 -.612E-04 0.448E-03
   -.917E+02 -.637E+01 0.975E+02   0.109E+03 -.253E+01 -.125E+03   -.175E+02 0.889E+01 0.272E+02   -.582E-04 0.158E-03 -.548E-03
   -.887E+02 -.810E+01 0.104E+03   0.104E+03 -.230E+01 -.133E+03   -.155E+02 0.105E+02 0.284E+02   0.400E-03 -.651E-03 -.211E-03
   -.935E+02 -.272E+01 0.970E+02   0.111E+03 -.686E+01 -.123E+03   -.173E+02 0.955E+01 0.262E+02   0.423E-04 0.132E-03 -.172E-03
   0.848E+02 -.108E+01 -.106E+03   -.101E+03 0.118E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   -.797E-04 0.158E-03 -.255E-03
   0.926E+02 -.963E+01 -.857E+02   -.108E+03 0.208E+02 0.113E+03   0.151E+02 -.112E+02 -.271E+02   0.130E-03 -.495E-03 0.268E-03
   0.861E+02 0.289E+01 -.106E+03   -.102E+03 0.749E+01 0.134E+03   0.164E+02 -.104E+02 -.281E+02   -.207E-03 0.104E-03 -.286E-03
   0.540E+02 -.795E+02 0.969E+02   -.547E+02 0.997E+02 -.124E+03   0.670E+00 -.202E+02 0.271E+02   -.117E-03 -.136E-03 -.523E-03
   0.562E+02 -.737E+02 0.103E+03   -.549E+02 0.928E+02 -.131E+03   -.139E+01 -.191E+02 0.279E+02   0.241E-03 0.647E-03 -.137E-03
   0.505E+02 -.799E+02 0.972E+02   -.506E+02 0.996E+02 -.124E+03   0.163E+00 -.197E+02 0.264E+02   -.137E-03 -.349E-04 -.200E-03
   -.436E+02 0.747E+02 -.105E+03   0.422E+02 -.940E+02 0.132E+03   0.146E+01 0.193E+02 -.272E+02   -.964E-04 -.130E-03 -.276E-03
   -.432E+02 0.817E+02 -.801E+02   0.407E+02 -.101E+03 0.106E+03   0.240E+01 0.191E+02 -.263E+02   0.225E-03 0.217E-03 0.157E-03
   -.460E+02 0.748E+02 -.106E+03   0.449E+02 -.944E+02 0.134E+03   0.106E+01 0.196E+02 -.282E+02   0.173E-04 -.251E-03 -.216E-03
   0.413E+02 0.863E+02 0.968E+02   -.580E+02 -.985E+02 -.124E+03   0.167E+02 0.122E+02 0.268E+02   0.169E-03 -.127E-05 -.514E-03
   0.462E+02 0.851E+02 0.104E+03   -.635E+02 -.949E+02 -.130E+03   0.172E+02 0.961E+01 0.266E+02   -.184E-03 -.333E-03 0.644E-03
   0.452E+02 0.834E+02 0.954E+02   -.623E+02 -.936E+02 -.121E+03   0.171E+02 0.103E+02 0.261E+02   0.916E-04 -.947E-04 -.201E-03
   -.442E+02 -.747E+02 -.105E+03   0.618E+02 0.836E+02 0.132E+03   -.176E+02 -.884E+01 -.270E+02   0.169E-03 -.164E-04 -.258E-03
   -.526E+02 -.544E+02 -.905E+02   0.698E+02 0.620E+02 0.117E+03   -.171E+02 -.764E+01 -.264E+02   -.501E-03 -.675E-03 0.550E-03
   -.427E+02 -.786E+02 -.104E+03   0.603E+02 0.879E+02 0.132E+03   -.176E+02 -.926E+01 -.280E+02   0.208E-03 0.136E-03 -.349E-03
   -.655E+02 -.235E+02 -.533E+01   0.912E+02 0.426E+02 0.571E+01   -.257E+02 -.191E+02 -.392E+00   -.556E-04 -.768E-04 -.176E-03
   -.683E+02 -.252E+02 0.837E+01   0.936E+02 0.455E+02 -.802E+01   -.253E+02 -.203E+02 -.300E+00   -.341E-04 -.383E-04 0.598E-03
   -.643E+02 -.233E+02 -.580E+01   0.903E+02 0.424E+02 0.637E+01   -.259E+02 -.190E+02 -.561E+00   -.989E-04 -.108E-03 -.367E-03
   0.646E+02 0.240E+02 -.138E+01   -.906E+02 -.429E+02 0.123E+01   0.260E+02 0.188E+02 0.150E+00   -.141E-03 -.427E-04 -.630E-03
   0.720E+02 0.246E+02 0.814E+01   -.977E+02 -.447E+02 -.914E+01   0.257E+02 0.201E+02 0.102E+01   0.114E-03 0.283E-03 0.766E-03
   0.632E+02 0.241E+02 -.197E+01   -.890E+02 -.433E+02 0.211E+01   0.258E+02 0.192E+02 -.157E+00   0.355E-04 0.567E-04 -.985E-04
   0.522E+02 -.414E+02 -.519E+01   -.816E+02 0.543E+02 0.537E+01   0.294E+02 -.128E+02 -.191E+00   0.975E-04 -.280E-04 -.174E-03
   0.584E+02 -.321E+02 0.796E+01   -.883E+02 0.443E+02 -.842E+01   0.299E+02 -.122E+02 0.530E+00   -.609E-04 0.230E-03 0.791E-03
   0.512E+02 -.453E+02 -.376E+01   -.807E+02 0.582E+02 0.427E+01   0.294E+02 -.129E+02 -.511E+00   0.211E-03 -.748E-05 -.463E-03
   -.525E+02 0.486E+02 -.255E+01   0.816E+02 -.613E+02 0.242E+01   -.291E+02 0.127E+02 0.122E+00   0.121E-03 -.134E-04 -.696E-03
   -.525E+02 0.344E+02 0.819E+01   0.830E+02 -.458E+02 -.889E+01   -.305E+02 0.114E+02 0.733E+00   -.150E-03 0.160E-03 0.781E-03
   -.528E+02 0.434E+02 -.246E+01   0.823E+02 -.561E+02 0.254E+01   -.295E+02 0.127E+02 -.925E-01   -.444E-04 -.957E-05 -.988E-04
   0.113E+02 0.660E+02 -.960E+00   -.758E+01 -.979E+02 0.764E+00   -.370E+01 0.318E+02 0.182E+00   -.263E-04 0.725E-04 -.174E-03
   -.692E+01 0.634E+02 0.152E+02   0.123E+02 -.951E+02 -.154E+02   -.533E+01 0.316E+02 0.252E+00   -.132E-03 -.644E-04 0.690E-03
   0.116E+02 0.680E+02 -.443E+01   -.800E+01 -.100E+03 0.464E+01   -.362E+01 0.319E+02 -.210E+00   -.638E-04 0.129E-03 -.389E-03
   -.909E+01 -.691E+02 -.107E+02   0.556E+01 0.101E+03 0.112E+02   0.353E+01 -.319E+02 -.595E+00   0.172E-04 0.126E-03 -.680E-03
   -.488E+01 -.685E+02 0.258E+01   -.217E+00 0.101E+03 -.271E+01   0.506E+01 -.322E+02 0.142E+00   0.233E-04 -.478E-03 0.712E-03
   -.104E+02 -.670E+02 -.428E+01   0.661E+01 0.989E+02 0.470E+01   0.378E+01 -.319E+02 -.434E+00   0.497E-04 -.516E-04 -.879E-04
   -.859E+02 0.126E+02 -.319E+00   0.114E+03 0.225E+01 -.612E+00   -.285E+02 -.148E+02 0.924E+00   0.210E-04 0.163E-04 0.511E-04
   -.862E+02 0.664E+01 0.322E+02   0.114E+03 0.859E+01 -.359E+02   -.281E+02 -.152E+02 0.371E+01   0.613E-04 -.198E-03 0.393E-03
   -.866E+02 0.108E+02 -.698E+00   0.115E+03 0.422E+01 -.572E-01   -.285E+02 -.150E+02 0.750E+00   -.369E-04 0.548E-05 -.314E-03
   0.849E+02 -.170E+02 -.182E+01   -.113E+03 0.239E+01 0.892E+00   0.285E+02 0.147E+02 0.942E+00   -.606E-04 0.332E-04 -.557E-03
   0.657E+02 0.397E+01 -.961E+01   -.920E+02 -.208E+02 0.113E+02   0.263E+02 0.167E+02 -.168E+01   0.132E-04 -.160E-03 0.414E-03
   0.858E+02 -.136E+02 -.918E-01   -.114E+03 -.121E+01 -.363E+00   0.284E+02 0.148E+02 0.451E+00   0.738E-05 0.267E-04 0.693E-04
   0.326E+02 -.802E+02 0.124E+01   -.596E+02 0.974E+02 -.232E+01   0.271E+02 -.172E+02 0.107E+01   -.163E-04 0.160E-04 0.549E-04
   0.390E+02 -.730E+02 0.172E+02   -.665E+02 0.897E+02 -.198E+02   0.274E+02 -.165E+02 0.256E+01   -.325E-04 0.235E-03 0.362E-03
   0.335E+02 -.813E+02 0.171E+01   -.608E+02 0.986E+02 -.277E+01   0.272E+02 -.173E+02 0.107E+01   -.713E-04 0.627E-04 -.328E-03
   -.329E+02 0.853E+02 -.122E+01   0.601E+02 -.103E+03 0.322E+00   -.272E+02 0.176E+02 0.915E+00   -.307E-04 -.512E-04 -.576E-03
   -.457E+02 0.597E+02 -.312E+01   0.737E+02 -.741E+02 0.459E+01   -.279E+02 0.145E+02 -.143E+01   -.621E-04 0.199E-03 0.545E-03
   -.312E+02 0.811E+02 -.298E+01   0.583E+02 -.984E+02 0.286E+01   -.271E+02 0.172E+02 0.114E+00   -.298E-04 -.222E-04 0.859E-04
   0.550E+02 0.680E+02 -.499E+01   -.565E+02 -.100E+03 0.467E+01   0.147E+01 0.321E+02 0.314E+00   0.986E-05 0.888E-05 0.575E-04
   0.565E+02 0.724E+02 0.445E+01   -.579E+02 -.104E+03 -.425E+01   0.127E+01 0.317E+02 -.198E+00   0.137E-03 0.252E-03 0.452E-03
   0.536E+02 0.688E+02 -.114E+01   -.550E+02 -.101E+03 0.902E+00   0.136E+01 0.322E+02 0.244E+00   0.360E-04 0.428E-04 -.395E-03
   -.541E+02 -.665E+02 0.916E+01   0.556E+02 0.984E+02 -.116E+02   -.147E+01 -.319E+02 0.246E+01   0.968E-04 -.145E-04 -.575E-03
   -.397E+02 -.575E+02 0.780E+01   0.394E+02 0.893E+02 -.830E+01   0.154E+00 -.318E+02 0.468E+00   0.179E-03 0.411E-03 0.413E-03
   -.545E+02 -.680E+02 0.976E+00   0.559E+02 0.100E+03 -.171E+01   -.138E+01 -.320E+02 0.731E+00   0.334E-04 0.120E-04 0.731E-04
   -.218E+00 0.242E+00 0.267E+02   0.236E+00 -.253E-01 -.596E+02   -.179E-01 -.217E+00 0.329E+02   -.119E-04 -.105E-04 0.982E-04
   -.388E+02 -.781E+02 0.168E+02   0.498E+02 0.106E+03 -.282E+02   -.109E+02 -.276E+02 0.110E+02   0.697E-03 0.138E-02 -.103E-02
   0.452E-01 0.355E+00 0.401E+02   -.195E+00 -.367E+00 -.728E+02   0.150E+00 0.167E-01 0.327E+02   -.137E-04 -.545E-04 -.411E-03
   0.429E+00 -.121E+01 0.166E+02   -.356E+00 0.212E+01 -.495E+02   -.748E-01 -.910E+00 0.329E+02   -.975E-05 -.299E-04 -.585E-04
   0.106E+02 0.211E+02 -.404E+01   -.294E+02 -.545E+02 -.782E+01   0.189E+02 0.335E+02 0.119E+02   -.389E-05 -.600E-04 0.122E-02
   -.415E-01 0.413E+00 0.307E+02   -.806E-02 -.395E+00 -.636E+02   0.491E-01 -.188E-01 0.329E+02   -.143E-04 -.165E-04 0.304E-03
   0.105E+03 0.450E+02 -.450E+01   -.104E+03 -.458E+02 0.456E+01   -.193E+01 0.824E+00 -.317E-01   -.856E-05 -.385E-05 -.505E-04
   0.114E+03 0.747E+02 0.106E+02   -.111E+03 -.744E+02 -.110E+02   -.277E+01 -.605E+00 0.402E+00   -.681E-03 -.127E-02 0.417E-03
   0.109E+03 0.515E+02 0.141E+02   -.107E+03 -.522E+02 -.133E+02   -.195E+01 0.744E+00 -.778E+00   -.286E-04 -.356E-03 -.423E-03
   -.110E+03 -.479E+02 -.988E+01   0.108E+03 0.487E+02 0.951E+01   0.197E+01 -.805E+00 0.392E+00   0.103E-03 -.243E-03 -.518E-03
   -.113E+03 -.549E+02 0.300E+00   0.110E+03 0.538E+02 0.654E-01   0.287E+01 0.978E+00 -.338E+00   -.417E-03 -.231E-03 0.917E-03
   -.109E+03 -.492E+02 0.691E+01   0.107E+03 0.499E+02 -.640E+01   0.197E+01 -.752E+00 -.500E+00   0.526E-04 0.103E-03 0.750E-04
   -.954E+02 0.700E+02 -.260E+01   0.951E+02 -.678E+02 0.265E+01   0.321E+00 -.213E+01 -.370E-01   0.325E-04 0.178E-04 -.691E-04
   -.892E+02 0.433E+02 0.244E+02   0.896E+02 -.416E+02 -.247E+02   -.263E+00 -.166E+01 0.271E+00   0.134E-03 -.212E-04 0.176E-03
   -.974E+02 0.706E+02 0.129E+02   0.973E+02 -.685E+02 -.121E+02   0.184E+00 -.204E+01 -.736E+00   0.426E-03 -.116E-04 -.409E-03
   0.904E+02 -.761E+02 -.116E+02   -.902E+02 0.739E+02 0.112E+02   -.173E+00 0.211E+01 0.414E+00   0.870E-04 0.125E-03 -.540E-03
   0.134E+03 -.807E+02 0.735E+01   -.131E+03 0.781E+02 -.709E+01   -.381E+01 0.259E+01 -.272E+00   0.510E-04 -.130E-03 0.689E-03
   0.956E+02 -.692E+02 0.563E+01   -.953E+02 0.671E+02 -.513E+01   -.303E+00 0.207E+01 -.493E+00   -.103E-03 -.232E-04 0.809E-04
   -.110E+02 -.118E+03 -.164E+01   0.942E+01 0.117E+03 0.175E+01   0.163E+01 0.135E+01 -.866E-01   -.414E-04 -.117E-04 -.683E-04
   0.222E+02 -.106E+03 0.201E+02   -.228E+02 0.105E+03 -.207E+02   0.503E+00 0.120E+01 0.425E+00   0.196E-03 0.396E-03 0.210E-04
   -.937E+01 -.120E+03 0.133E+02   0.769E+01 0.118E+03 -.126E+02   0.165E+01 0.123E+01 -.702E+00   -.365E-03 0.249E-03 -.478E-03
   0.129E+02 0.115E+03 -.180E+02   -.112E+02 -.113E+03 0.174E+02   -.172E+01 -.125E+01 0.613E+00   -.186E-03 0.189E-04 -.562E-03
   -.221E+02 0.137E+03 0.750E+01   0.214E+02 -.133E+03 -.737E+01   0.530E+00 -.398E+01 -.115E+00   -.192E-03 0.107E-03 0.984E-03
   0.124E+02 0.118E+03 0.614E+01   -.107E+02 -.117E+03 -.560E+01   -.165E+01 -.131E+01 -.524E+00   0.252E-04 -.879E-04 0.855E-04
   0.885E+00 0.143E+01 -.608E+02   -.568E+00 -.149E+01 0.603E+02   -.313E+00 0.498E-01 0.551E+00   -.504E-04 0.123E-03 -.630E-04
   -.634E+01 0.528E+01 -.466E+02   0.619E+01 -.528E+01 0.473E+02   0.179E+00 -.241E-01 -.661E+00   0.213E-03 0.199E-04 -.376E-04
   0.130E+01 0.136E+01 -.560E+02   -.125E+01 -.134E+01 0.564E+02   -.502E-01 -.232E-01 -.330E+00   0.436E-05 -.149E-04 0.503E-03
   0.195E+01 0.142E+02 0.418E+02   -.189E+01 -.140E+02 -.425E+02   -.885E-01 -.247E+00 0.645E+00   -.512E-04 0.159E-03 -.473E-03
   0.151E+01 -.360E+01 0.589E+02   -.177E+01 0.362E+01 -.583E+02   0.231E+00 -.395E-02 -.638E+00   -.322E-03 0.208E-03 0.512E-03
   -.337E+00 -.892E-01 0.483E+02   0.363E+00 0.881E-01 -.483E+02   -.271E-01 0.346E-02 -.524E-01   0.133E-04 0.117E-04 0.576E-03
   0.505E+01 0.155E+01 -.675E+02   -.492E+01 -.154E+01 0.673E+02   -.128E+00 -.119E-01 0.165E+00   -.634E-05 0.271E-04 -.559E-03
   0.540E+01 -.116E+02 -.384E+02   -.569E+01 0.114E+02 0.380E+02   0.236E+00 0.204E+00 0.374E+00   -.254E-03 0.253E-03 0.342E-03
   0.299E+00 0.198E+01 -.427E+02   -.310E+00 -.196E+01 0.436E+02   0.110E-01 -.248E-01 -.923E+00   -.322E-05 0.332E-04 -.433E-03
   -.564E+01 0.196E+01 0.395E+02   0.563E+01 -.198E+01 -.399E+02   0.180E-01 0.181E-01 0.436E+00   0.201E-05 -.157E-04 -.623E-03
   -.120E+02 0.202E+02 0.562E+02   0.119E+02 -.199E+02 -.571E+02   0.591E-01 -.321E+00 0.920E+00   0.182E-03 0.498E-03 0.641E-03
   -.113E+01 -.207E+01 0.605E+02   0.111E+01 0.205E+01 -.598E+02   0.241E-01 0.238E-01 -.650E+00   -.334E-05 0.276E-04 -.272E-03
   0.103E+02 0.407E+02 -.230E+01   -.113E+02 -.399E+02 0.244E+01   0.961E+00 -.738E+00 -.518E-01   -.113E-04 0.325E-04 0.611E-04
   0.885E+01 0.292E+02 0.157E+02   -.987E+01 -.286E+02 -.157E+02   0.106E+01 -.629E+00 -.648E-01   -.156E-03 -.207E-03 0.170E-03
   0.109E+02 0.398E+02 -.196E+01   -.118E+02 -.391E+02 0.270E+01   0.749E+00 -.650E+00 -.812E+00   -.808E-04 0.463E-04 -.196E-03
   -.772E+01 -.440E+02 -.320E+01   0.881E+01 0.432E+02 0.325E+01   -.110E+01 0.840E+00 -.575E-02   0.180E-04 0.675E-04 -.349E-03
   -.212E+02 -.432E+02 -.479E+00   0.229E+02 0.422E+02 0.239E+00   -.125E+01 0.774E+00 0.250E-01   0.104E-03 -.295E-03 0.120E-03
   -.959E+01 -.418E+02 -.976E+00   0.106E+02 0.411E+02 0.136E+01   -.982E+00 0.725E+00 -.293E+00   0.562E-04 -.134E-06 0.100E-03
   -.407E+02 -.128E+02 -.180E+01   0.405E+02 0.115E+02 0.193E+01   0.181E+00 0.127E+01 -.565E-01   -.200E-04 -.223E-04 0.536E-04
   -.388E+02 -.559E+01 0.131E+02   0.388E+02 0.449E+01 -.133E+02   0.125E-02 0.109E+01 0.943E-01   0.111E-03 -.575E-04 0.113E-03
   -.406E+02 -.109E+02 -.214E+01   0.403E+02 0.971E+01 0.290E+01   0.229E+00 0.101E+01 -.780E+00   -.249E-04 -.487E-04 -.143E-03
   0.432E+02 0.138E+02 -.356E+00   -.430E+02 -.126E+02 0.364E+00   -.262E+00 -.119E+01 0.677E-01   -.867E-04 -.216E-04 -.338E-03
   0.491E+02 0.700E+01 0.119E+01   -.490E+02 -.513E+01 -.125E+01   -.124E+00 -.153E+01 -.680E-01   0.350E-04 0.234E-03 0.193E-03
   0.413E+02 0.121E+02 -.163E+01   -.412E+02 -.109E+02 0.196E+01   -.144E+00 -.121E+01 -.247E+00   -.233E-04 0.453E-04 0.102E-03
   0.314E+02 -.280E+02 -.365E+01   -.303E+02 0.285E+02 0.379E+01   -.112E+01 -.465E+00 -.575E-01   0.383E-04 -.682E-05 0.607E-04
   0.271E+02 -.208E+02 0.949E+01   -.264E+02 0.213E+02 -.101E+02   -.961E+00 -.869E+00 0.225E+00   0.631E-04 0.181E-03 0.263E-03
   0.300E+02 -.313E+02 -.663E+00   -.288E+02 0.317E+02 0.126E+01   -.105E+01 -.342E+00 -.689E+00   0.106E-03 0.422E-04 -.247E-03
   -.311E+02 0.305E+02 -.765E+00   0.298E+02 -.311E+02 0.688E+00   0.128E+01 0.532E+00 0.886E-01   0.660E-04 -.260E-04 -.393E-03
   -.257E+02 0.296E+02 0.637E+01   0.248E+02 -.307E+02 -.590E+01   0.927E+00 0.824E+00 -.452E+00   0.816E-04 0.125E-03 0.338E-03
   -.315E+02 0.295E+02 -.146E+01   0.303E+02 -.300E+02 0.192E+01   0.115E+01 0.492E+00 -.358E+00   -.235E-04 -.368E-04 0.106E-03
   0.416E+00 0.980E+00 -.791E+02   -.453E+00 -.119E+01 0.871E+02   0.238E-01 0.195E+00 -.788E+01   0.455E-06 -.331E-05 -.842E-05
   -.872E+01 -.136E+02 -.739E+02   0.100E+02 0.158E+02 0.816E+02   -.113E+01 -.186E+01 -.783E+01   -.232E-05 -.179E-04 0.482E-04
   -.134E+00 0.511E-02 -.758E+02   0.146E+00 -.529E-02 0.837E+02   -.119E-01 -.174E-02 -.787E+01   -.174E-05 -.156E-05 0.362E-04
   0.124E-01 0.459E+00 -.756E+02   -.223E-01 -.506E+00 0.835E+02   0.811E-02 0.448E-01 -.788E+01   -.121E-05 -.153E-05 -.854E-04
   -.204E+02 -.337E+02 0.502E+02   0.227E+02 0.382E+02 -.558E+02   -.252E+01 -.470E+01 0.555E+01   0.163E-04 0.199E-04 0.150E-03
   -.204E+00 0.241E+00 -.749E+02   0.229E+00 -.263E+00 0.828E+02   -.196E-01 0.303E-01 -.786E+01   -.141E-05 -.433E-05 -.902E-04
   0.153E+02 0.333E+02 -.312E+02   -.177E+02 -.392E+02 0.345E+02   0.243E+01 0.630E+01 -.319E+01   0.153E-04 0.724E-04 0.282E-04
 -----------------------------------------------------------------------------------------------
   -.153E+01 -.447E+01 -.113E+03   -.412E-12 0.199E-12 0.639E-13   0.152E+01 0.447E+01 0.113E+03   0.463E-03 0.403E-03 0.605E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84433      0.70438      0.42487        -0.009272      0.010076     -0.033179
      2.64482      0.62561      7.41269         0.078651     -0.021610      0.028348
      2.82352      0.68583     14.23837         0.072296     -0.031111      0.073138
      1.87811      7.54920      6.39666         0.014808      0.009801     -0.010363
      1.97727      7.57442     13.27370         0.066698      0.030993     -0.032879
      1.88619      7.55706     20.20710        -0.023189      0.018405     -0.047479
      7.57561      2.12553      0.43639        -0.004042     -0.012011     -0.028806
      7.70939      2.05141      7.42177        -0.021907      0.115726      0.083527
      7.54054      2.10708     14.25837        -0.037278      0.055113      0.068763
     -2.63036      6.11950      6.35844        -0.028187     -0.006309     -0.016215
     -2.83426      6.19362     13.24932        -0.026231      0.038386     -0.013292
     -2.70160      6.14072     20.19620        -0.006588     -0.030893     -0.048979
      3.95486      5.47556      0.41986         0.012481     -0.000165     -0.029436
      3.98535      5.48882      7.33458        -0.055040     -0.097458      0.096527
      3.94326      5.44551     14.24353        -0.062355     -0.068448      0.055301
      0.84926      2.97422      6.42387        -0.022624     -0.045911      0.031244
      0.80587      2.76971     13.29253        -0.030852     -0.086587      0.033538
      0.83532      2.88813     20.20995         0.028932      0.013531     -0.042320
      1.95144      7.63793      3.89565         0.011268     -0.011195     -0.020710
      1.82654      7.53383     10.77047        -0.001913      0.076563      0.216106
      1.93511      7.59878     17.70641         0.002172     -0.016274     -0.027363
      2.93360      0.74854      2.92696         0.019346     -0.022556     -0.047894
      2.93263      0.75595      9.88951         0.105919      0.007826      0.045697
      2.89267      0.71471     16.74283         0.007836     -0.012791     -0.021421
     -2.72305      6.16720      3.85906         0.004975      0.021496     -0.021882
     -2.66574      6.12485     10.76042        -0.051540     -0.033643      0.134222
     -2.74239      6.15098     17.69451         0.010059      0.010773     -0.030515
      7.46910      2.17095      2.93583         0.006125      0.023703     -0.040630
      7.41038      2.18390      9.89529        -0.095587      0.034613      0.056985
      7.46106      2.15651     16.75797         0.004137      0.018156     -0.014990
      0.84897      2.74780      3.92266        -0.015397     -0.003510     -0.007552
      0.79057      2.73074     10.82358        -0.057661     -0.242407      0.106556
      0.82683      2.81094     17.70941        -0.018702      0.001715     -0.021695
      3.97577      5.42288      2.92132        -0.031184     -0.003494     -0.045441
      3.95010      5.48454      9.83969         0.164469     -0.013077      0.284696
      3.95729      5.40500     16.75041        -0.004976      0.017522     -0.031359
     -0.82617      4.03918      1.68823         0.008310      0.010001     -0.011181
     -0.83727      4.04275      8.65507         0.069166      0.035902      0.057480
     -0.84470      4.01960     15.49798         0.051455      0.047101      0.011333
      5.65023      4.26790      5.10933        -0.004040      0.000245     -0.006274
      5.62694      4.23563     11.99723         0.022839     -0.079834      0.023194
      5.63154      4.25148     18.94580        -0.010040     -0.008033     -0.018123
      1.72629      5.54942      1.68019        -0.017642      0.004565     -0.013337
      1.72606      5.56612      8.57122         0.023871     -0.006278      0.071884
      1.71335      5.52832     15.50043        -0.073220      0.024436      0.001313
      3.08049      2.76400      5.15842        -0.020858     -0.003175     -0.009952
      3.06363      2.75116     12.03569        -0.101766      0.014181      0.032091
      3.07046      2.75756     18.94237         0.014875     -0.003272     -0.014284
     -0.84779      7.01460      1.65891         0.003646     -0.015449     -0.013245
     -0.89325      7.01048      8.59969         0.036755     -0.032911      0.011168
     -0.87935      6.98786     15.47479         0.027147     -0.087561      0.005621
      5.67216      1.31782      5.17341         0.005604     -0.000417     -0.001130
      5.62386      1.26407     12.05790        -0.037903      0.123436      0.008081
      5.64484      1.29048     18.95811        -0.005604      0.013894     -0.013598
      5.04185      1.05175      1.61446         0.006658      0.004007     -0.005543
      4.94252      1.06351      8.44289         0.132857     -0.017957     -0.010153
      5.01397      1.02433     15.43729         0.048451      0.016084     -0.005551
     -0.24138      7.28590      5.09608         0.018903      0.002619      0.011817
     -0.22553      7.21158     12.13307        -0.000563     -0.125491      0.052074
     -0.24377      7.25172     18.91685        -0.010858     -0.003582     -0.003537
      6.16558      3.85315      1.61732        -0.006306      0.003509     -0.005081
      6.17553      3.80462      8.47587        -0.003773      0.115645     -0.016145
      6.15037      3.84065     15.43637        -0.033935      0.035615      0.009836
     -1.34042      4.42778      5.05829        -0.003649      0.014508      0.015546
     -1.38126      4.47597     12.11451         0.130895      0.045329      0.046473
     -1.36298      4.44329     18.92375         0.009487     -0.007243     -0.003996
      3.16280      3.42291      1.64727         0.001165     -0.007515     -0.001894
      3.17317      3.45128      8.59595        -0.103835      0.077099     -0.000150
      3.14848      3.40244     15.47131        -0.010579     -0.030588      0.004347
      1.63920      4.88621      5.02968        -0.015680     -0.016642      0.012763
      1.57688      4.81900     12.02994        -0.128290     -0.064251     -0.023793
      1.62554      4.87764     18.90524         0.003297      0.009020     -0.006357
      0.01463      0.01523      1.90801        -0.000057     -0.000411     -0.051397
      4.66228      8.07298      9.17483         0.138411      0.162678     -0.389203
      4.76799      8.27195     15.71870        -0.000137      0.004693     -0.076712
      0.01899      0.00891      5.35227        -0.002309     -0.003425     -0.043035
      9.50024     -0.03885     12.13918         0.081740      0.154555     -0.003844
      0.00664      0.00985     19.17035        -0.000385     -0.001319     -0.049019
      1.20426      2.08740      1.66240         0.001502     -0.001320      0.024720
      1.17075      2.11175      8.58291        -0.137813     -0.261501      0.008140
      1.19564      2.07501     15.53737         0.004005     -0.025564      0.019967
      3.58836      6.22861      5.08145        -0.011747     -0.028695      0.028778
      3.50842      6.07479     12.04855        -0.050784     -0.104319      0.027859
      3.58282      6.20977     18.95348         0.003001      0.003896      0.011705
      7.17342      0.01731      1.65568         0.001571      0.001373      0.018122
      7.11119      0.01117      8.57745         0.053645      0.038206     -0.082833
      7.15073      0.00114     15.52546         0.034515      0.006900     -0.014310
      2.39363      0.01897      5.08038         0.013276      0.005166      0.018133
      2.59576     -0.03516     12.03875         0.103059      0.033999     -0.012810
      2.39970      0.00852     18.95378        -0.004593     -0.001933      0.013197
     -3.56958      6.21566      1.64298        -0.002837     -0.000375      0.020535
     -3.42070      6.18956      8.51832        -0.114695      0.100395     -0.082758
      5.96935      6.20002     15.51645        -0.027521      0.027964     -0.021976
     -1.18166      2.06824      5.09812        -0.000104      0.016957      0.013285
      8.15450      2.24471     12.05680        -0.190438      0.070073      0.010450
     -1.19069      2.08207     18.95977         0.001053     -0.004891      0.017222
      0.03142      5.52100      6.80880         0.004212     -0.005995      0.023613
      0.01124      5.49141     13.82987         0.026579     -0.024180      0.020465
      0.01841      5.52235     20.68174         0.000167     -0.001037      0.017438
      4.76677      2.84780      6.79241        -0.029037      0.008292      0.004790
      4.75195      2.77382     13.77123        -0.036635      0.010986      0.007964
      4.77464      2.78127     20.65709        -0.000203      0.002360      0.018175
      4.80179      2.76285      3.37826        -0.004983     -0.000640      0.018642
      4.78642      2.71570     10.26802        -0.057054      0.032924     -0.076226
      4.78692      2.75674     17.24471        -0.000131     -0.001312      0.007292
      0.00241      5.56293      3.35205         0.002591     -0.001268      0.020593
     -0.00134      5.56822     10.29094         0.010683      0.035361     -0.057189
     -0.00841      5.52477     17.22989        -0.002677      0.004484      0.023430
      3.68856      0.27263      1.65445        -0.025480      0.018583      0.085523
      3.60889      0.26520      8.57512         0.037361     -0.029075     -0.048716
      3.66214      0.24621     15.48309        -0.151903      0.102024     -0.081986
      1.11876      8.05519      5.13780        -0.013794     -0.004800      0.042743
      1.11156      8.01308     12.06594         0.457226     -0.246106     -0.214501
      1.10887      8.03238     18.95091         0.028781     -0.020620      0.086811
      7.51613      3.06963      1.66807        -0.003899     -0.026557      0.077067
      7.53299      3.04319      8.60325        -0.063665     -0.011527     -0.157996
      7.49679      3.05554     15.49787        -0.025322     -0.151553     -0.026401
     -2.68346      5.22348      5.08895        -0.004620      0.004218      0.075346
     -2.74308      5.23642     12.03389        -0.062813      0.350512     -0.129669
     -2.71540      5.22475     18.94383        -0.003467      0.033418      0.086577
      3.16910      4.98469      1.66738         0.032645      0.013746      0.087149
      3.17761      5.02032      8.57490        -0.213625     -0.374183     -0.376036
      3.15478      4.96299     15.50281         0.147735      0.051769     -0.097020
      1.63363      3.32631      5.12752         0.036128     -0.002591      0.011138
      1.59825      3.25692     12.04923        -0.011526     -0.276580      0.015874
      1.62517      3.31590     18.94498        -0.029250     -0.008663      0.095118
     -4.75980      8.25704      6.32880        -0.013938     -0.019427      0.091817
      0.10652      0.22359     13.07313         0.155820      0.328544     -0.121444
      0.00815      0.00983     20.14846        -0.000336     -0.001931      0.037979
      0.01366      0.00933      2.88540        -0.001694     -0.002745      0.039859
      0.29703      0.60528     11.46602        -0.193935     -0.158710     -0.038849
      4.77075      8.26861     16.69764         0.005595      0.008581      0.026129
      4.34263      7.23417      9.58997         0.079618      0.338655      0.128341
 -----------------------------------------------------------------------------------
    total drift:                               -0.004862      0.000477      0.000602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.01026976 eV

  energy  without entropy=     -941.01026976  energy(sigma->0) =     -941.01026976
 
 d Force = 0.1132759E+00[ 0.617E-01, 0.165E+00]  d Energy = 0.1130460E+00 0.230E-03
 d Force = 0.6183905E+01[ 0.586E+01, 0.651E+01]  d Ewald  = 0.6184370E+01-0.465E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -47.61552     -3.46809     -0.14416
     -3.46809    -50.16830     -0.65196
     -0.14416     -0.65196    -51.48748
  FORCES: max atom, RMS     0.571884    0.137014
  FORCE total and by dimension    1.580124    0.457226
  Stress total and by dimension   86.371315   51.487485
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.120E+00   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1830
 eigenvalue spectrum of G is  6.0101  0.3432  0.1958


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61461.02 KBytes
  max/ min on nodes  :       5758.99       4783.05

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   17.00: real time   17.07


----------------------------------------- Iteration   10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.71

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) :-0.2362435E-02  (-0.1402103E+00)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8799941 magnetization 

 Broyden mixing:
  rms(total) = 0.89236E-01    rms(broyden)= 0.89199E-01
  rms(prec ) = 0.89810E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.42875816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81036373
  PAW double counting   =    101795.88987534  -101792.27967086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92333701
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01263168 eV

  energy without entropy =     -941.01263168  energy(sigma->0) =     -941.01263168


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5096897E-02  (-0.6430149E-02)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8793160 magnetization 

 Broyden mixing:
  rms(total) = 0.28777E-01    rms(broyden)= 0.28753E-01
  rms(prec ) = 0.30053E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2275
  1.2275

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.35150862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80057763
  PAW double counting   =    101802.26316739  -101798.65631829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.99254195
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01772858 eV

  energy without entropy =     -941.01772858  energy(sigma->0) =     -941.01772858


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4218
 total energy-change (2. order) : 0.1416255E-02  (-0.3014552E-03)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8787536 magnetization 

 Broyden mixing:
  rms(total) = 0.13573E-01    rms(broyden)= 0.13565E-01
  rms(prec ) = 0.14348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5023
  0.9620  2.0426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.42630242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80126194
  PAW double counting   =    101801.04618263  -101797.43582465
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.92052508
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01631232 eV

  energy without entropy =     -941.01631232  energy(sigma->0) =     -941.01631232


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4243
 total energy-change (2. order) : 0.3855973E-03  (-0.1243098E-03)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8784260 magnetization 

 Broyden mixing:
  rms(total) = 0.33738E-02    rms(broyden)= 0.33684E-02
  rms(prec ) = 0.38109E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4947
  2.2603  1.1118  1.1118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.50206317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80198096
  PAW double counting   =    101797.67714787  -101794.06132374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.85056391
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01592672 eV

  energy without entropy =     -941.01592672  energy(sigma->0) =     -941.01592672


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6615
 total energy-change (2. order) : 0.3662311E-04  (-0.2633146E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8785518 magnetization 

 Broyden mixing:
  rms(total) = 0.18671E-02    rms(broyden)= 0.18651E-02
  rms(prec ) = 0.20489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5470
  2.6270  1.0205  1.2703  1.2703

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.51551446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80133678
  PAW double counting   =    101795.97376450  -101792.35474297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.83962921
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01589010 eV

  energy without entropy =     -941.01589010  energy(sigma->0) =     -941.01589010


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  6140
 total energy-change (2. order) : 0.4568996E-05  (-0.6120243E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8784808 magnetization 

 Broyden mixing:
  rms(total) = 0.10301E-02    rms(broyden)= 0.10294E-02
  rms(prec ) = 0.11301E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5684
  2.6991  2.1838  0.9645  0.9645  1.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.53379780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80194324
  PAW double counting   =    101795.05470558  -101791.43395800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82367382
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01588553 eV

  energy without entropy =     -941.01588553  energy(sigma->0) =     -941.01588553


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6082
 total energy-change (2. order) : 0.1783366E-05  (-0.2029200E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8785048 magnetization 

 Broyden mixing:
  rms(total) = 0.39229E-03    rms(broyden)= 0.39203E-03
  rms(prec ) = 0.43766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6150
  2.6913  1.9212  1.9212  1.2276  0.9644  0.9644

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.53813091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80191194
  PAW double counting   =    101794.58427971  -101790.96233669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.82050307
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01588375 eV

  energy without entropy =     -941.01588375  energy(sigma->0) =     -941.01588375


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5410
 total energy-change (2. order) :-0.4485191E-06  (-0.1239570E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8784831 magnetization 

 Broyden mixing:
  rms(total) = 0.33929E-03    rms(broyden)= 0.33887E-03
  rms(prec ) = 0.36869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6148
  3.1216  2.1814  2.1814  0.9255  0.9255  1.0354  0.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.54305270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80198792
  PAW double counting   =    101794.54169301  -101790.91938593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81602178
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01588420 eV

  energy without entropy =     -941.01588420  energy(sigma->0) =     -941.01588420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.97: real time    0.97

 eigenvalue-minimisations  :  3262
 total energy-change (2. order) : 0.1357985E-06  (-0.3749607E-06)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8784831 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.14950521
  -Hartree energ DENC   =    -17318.54501043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80204728
  PAW double counting   =    101794.53757317  -101790.91496530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.81442405
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.01588406 eV

  energy without entropy =     -941.01588406  energy(sigma->0) =     -941.01588406


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2496       2 -71.6117       3 -71.6159       4 -71.3182       5 -71.8043
       6 -71.2616       7 -71.2326       8 -71.5920       9 -71.6392      10 -71.3721
      11 -71.7502      12 -71.2649      13 -71.2517      14 -71.5264      15 -71.6059
      16 -71.3455      17 -71.7968      18 -71.2538      19 -71.3093      20 -71.7766
      21 -71.3351      22 -71.2389      23 -71.6432      24 -71.4518      25 -71.3443
      26 -71.7413      27 -71.3328      28 -71.2252      29 -71.6618      30 -71.4719
      31 -71.3028      32 -71.9172      33 -71.3411      34 -71.2350      35 -71.7045
      36 -71.4608      37 -71.4606      38 -71.8253      39 -71.7577      40 -71.5895
      41 -71.9771      42 -71.5180      43 -71.4664      44 -71.7775      45 -71.7585
      46 -71.5921      47 -71.9632      48 -71.5200      49 -71.4714      50 -71.8339
      51 -71.7377      52 -71.5617      53 -72.0372      54 -71.5172      55 -71.4471
      56 -71.8001      57 -71.7113      58 -71.5402      59 -72.1386      60 -71.4980
      61 -71.4343      62 -71.7988      63 -71.7329      64 -71.5496      65 -72.0463
      66 -71.4995      67 -71.4467      68 -71.7954      69 -71.7271      70 -71.5430
      71 -72.0878      72 -71.4973      73 -70.9200      74 -70.6625      75 -71.1896
      76 -71.0695      77 -74.8521      78 -70.9694      79 -44.3380      80 -44.9966
      81 -44.5606      82 -44.4329      83 -45.1015      84 -44.3805      85 -44.3298
      86 -44.5669      87 -44.5795      88 -44.4605      89 -45.0866      90 -44.3826
      91 -44.3197      92 -44.7147      93 -44.5855      94 -44.4654      95 -45.1047
      96 -44.3777      97 -44.8967      98 -44.9670      99 -44.6633     100 -44.7035
     101 -44.9471     102 -44.5604     103 -44.7161     104 -45.0528     105 -44.8134
     106 -44.5747     107 -45.0755     108 -44.7069     109 -86.2861     110 -86.6611
     111 -86.5674     112 -86.3682     113 -86.8516     114 -86.3378     115 -86.2768
     116 -86.6529     117 -86.5824     118 -86.3931     119 -86.7990     120 -86.3379
     121 -86.2856     122 -86.6406     123 -86.5715     124 -86.3850     125 -86.8644
     126 -86.3378     127 -35.7830     128 -38.4848     129 -35.6699     130 -35.6340
     131 -38.3255     132 -35.8739     133 -35.3164
 
 
 
 E-fermi :   2.2968     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2518      2.00000
      2     -36.2365      2.00000
      3     -36.2303      2.00000
      4     -36.1903      2.00000
      5     -36.1637      2.00000
      6     -36.1013      2.00000
      7     -36.0915      2.00000
      8     -36.0674      2.00000
      9     -36.0015      2.00000
     10     -35.9234      2.00000
     11     -35.8384      2.00000
     12     -35.8357      2.00000
     13     -35.8272      2.00000
     14     -35.8197      2.00000
     15     -35.7740      2.00000
     16     -35.7112      2.00000
     17     -35.7062      2.00000
     18     -35.6962      2.00000
     19     -35.6940      2.00000
     20     -35.6898      2.00000
     21     -35.6802      2.00000
     22     -35.5873      2.00000
     23     -35.5831      2.00000
     24     -35.5573      2.00000
     25     -35.5077      2.00000
     26     -35.5051      2.00000
     27     -35.5021      2.00000
     28     -35.4609      2.00000
     29     -35.4536      2.00000
     30     -35.4447      2.00000
     31     -19.5446      2.00000
     32     -18.6351      2.00000
     33     -18.5537      2.00000
     34     -18.5195      2.00000
     35     -18.3488      2.00000
     36     -18.3402      2.00000
     37     -18.2948      2.00000
     38     -18.2809      2.00000
     39     -18.2328      2.00000
     40     -18.2159      2.00000
     41     -18.1189      2.00000
     42     -18.0753      2.00000
     43     -18.0618      2.00000
     44     -18.0452      2.00000
     45     -18.0167      2.00000
     46     -18.0136      2.00000
     47     -17.9769      2.00000
     48     -17.8973      2.00000
     49     -17.8918      2.00000
     50     -17.6526      2.00000
     51     -17.6084      2.00000
     52     -17.5398      2.00000
     53     -17.4916      2.00000
     54     -17.4637      2.00000
     55     -17.4302      2.00000
     56     -17.3922      2.00000
     57     -17.3888      2.00000
     58     -17.3586      2.00000
     59     -17.3520      2.00000
     60     -17.3241      2.00000
     61     -17.3052      2.00000
     62     -17.2800      2.00000
     63     -17.2763      2.00000
     64     -17.2736      2.00000
     65     -17.2646      2.00000
     66     -17.2346      2.00000
     67     -17.2091      2.00000
     68     -17.1929      2.00000
     69     -17.1588      2.00000
     70     -17.1547      2.00000
     71     -17.1521      2.00000
     72     -17.1352      2.00000
     73     -17.1269      2.00000
     74     -17.1230      2.00000
     75     -17.0909      2.00000
     76     -17.0840      2.00000
     77     -17.0786      2.00000
     78     -17.0607      2.00000
     79     -17.0537      2.00000
     80     -17.0413      2.00000
     81     -17.0299      2.00000
     82     -17.0286      2.00000
     83     -17.0228      2.00000
     84     -17.0051      2.00000
     85     -16.9919      2.00000
     86     -16.9821      2.00000
     87     -16.9750      2.00000
     88     -16.9588      2.00000
     89     -16.9475      2.00000
     90     -16.9443      2.00000
     91     -16.9437      2.00000
     92     -16.9271      2.00000
     93     -16.9155      2.00000
     94     -16.9104      2.00000
     95     -16.8869      2.00000
     96     -16.8775      2.00000
     97     -16.8708      2.00000
     98     -16.8629      2.00000
     99     -16.8606      2.00000
    100     -16.8472      2.00000
    101     -16.8348      2.00000
    102     -16.8294      2.00000
    103     -16.8263      2.00000
    104     -16.8119      2.00000
    105     -16.8075      2.00000
    106     -16.7873      2.00000
    107     -16.7759      2.00000
    108     -16.7735      2.00000
    109     -16.7639      2.00000
    110     -16.7606      2.00000
    111     -16.7356      2.00000
    112     -16.7192      2.00000
    113     -16.7110      2.00000
    114     -16.7076      2.00000
    115     -16.7001      2.00000
    116     -16.6918      2.00000
    117     -16.6878      2.00000
    118     -16.6773      2.00000
    119     -16.6690      2.00000
    120     -16.6660      2.00000
    121     -16.6432      2.00000
    122     -16.6399      2.00000
    123     -16.6067      2.00000
    124     -16.6050      2.00000
    125     -16.6012      2.00000
    126     -16.5876      2.00000
    127     -16.5767      2.00000
    128     -16.5749      2.00000
    129     -16.5564      2.00000
    130     -16.5541      2.00000
    131     -16.5425      2.00000
    132     -16.4993      2.00000
    133     -16.4897      2.00000
    134     -16.4610      2.00000
    135     -16.4352      2.00000
    136     -16.4328      2.00000
    137     -16.4124      2.00000
    138     -16.3622      2.00000
    139     -16.3567      2.00000
    140     -15.6845      2.00000
    141     -15.6468      2.00000
    142     -15.6171      2.00000
    143     -15.5966      2.00000
    144     -15.5343      2.00000
    145     -15.4916      2.00000
    146     -15.4744      2.00000
    147     -15.4530      2.00000
    148     -15.4331      2.00000
    149     -15.4081      2.00000
    150     -15.4025      2.00000
    151     -15.3972      2.00000
    152     -15.3494      2.00000
    153     -15.3401      2.00000
    154     -15.3319      2.00000
    155     -15.3185      2.00000
    156     -15.3051      2.00000
    157     -15.2826      2.00000
    158     -15.2566      2.00000
    159     -15.2470      2.00000
    160     -15.2303      2.00000
    161     -15.1959      2.00000
    162     -15.1923      2.00000
    163     -15.1829      2.00000
    164     -15.1785      2.00000
    165     -15.1736      2.00000
    166     -15.1681      2.00000
    167     -15.1429      2.00000
    168     -15.1356      2.00000
    169     -15.1268      2.00000
    170     -15.1059      2.00000
    171     -15.1002      2.00000
    172     -15.0738      2.00000
    173     -15.0686      2.00000
    174     -15.0632      2.00000
    175     -15.0210      2.00000
    176     -14.9985      2.00000
    177     -14.9827      2.00000
    178     -14.9780      2.00000
    179     -14.9630      2.00000
    180     -14.9561      2.00000
    181     -14.9478      2.00000
    182     -14.9394      2.00000
    183     -14.9370      2.00000
    184     -14.9338      2.00000
    185     -14.9000      2.00000
    186     -14.8710      2.00000
    187     -14.8658      2.00000
    188     -14.8490      2.00000
    189     -14.8441      2.00000
    190     -14.8378      2.00000
    191     -14.7769      2.00000
    192     -14.7724      2.00000
    193     -14.7565      2.00000
    194     -14.7444      2.00000
    195     -14.6142      2.00000
    196     -14.5366      2.00000
    197     -14.4633      2.00000
    198     -14.2745      2.00000
    199      -7.5995      2.00000
    200      -5.4779      2.00000
    201      -5.2201      2.00000
    202      -5.1826      2.00000
    203      -5.1707      2.00000
    204      -5.1053      2.00000
    205      -5.0021      2.00000
    206      -4.9896      2.00000
    207      -4.9482      2.00000
    208      -4.9197      2.00000
    209      -4.9145      2.00000
    210      -4.8214      2.00000
    211      -4.7500      2.00000
    212      -4.7401      2.00000
    213      -4.6818      2.00000
    214      -4.6732      2.00000
    215      -4.6546      2.00000
    216      -4.6039      2.00000
    217      -4.5984      2.00000
    218      -3.6749      2.00000
    219      -3.3328      2.00000
    220      -3.2999      2.00000
    221      -3.2570      2.00000
    222      -3.1523      2.00000
    223      -3.1118      2.00000
    224      -3.0810      2.00000
    225      -3.0586      2.00000
    226      -3.0476      2.00000
    227      -3.0300      2.00000
    228      -2.9736      2.00000
    229      -2.9497      2.00000
    230      -2.9262      2.00000
    231      -2.9113      2.00000
    232      -2.8643      2.00000
    233      -2.8549      2.00000
    234      -2.8488      2.00000
    235      -2.8278      2.00000
    236      -2.8255      2.00000
    237      -2.8158      2.00000
    238      -2.8003      2.00000
    239      -2.7887      2.00000
    240      -2.7820      2.00000
    241      -2.7628      2.00000
    242      -2.7600      2.00000
    243      -2.7474      2.00000
    244      -2.7240      2.00000
    245      -2.6915      2.00000
    246      -2.6639      2.00000
    247      -2.6597      2.00000
    248      -2.6327      2.00000
    249      -2.6241      2.00000
    250      -2.6123      2.00000
    251      -2.6085      2.00000
    252      -2.5909      2.00000
    253      -2.5750      2.00000
    254      -2.5383      2.00000
    255      -2.5236      2.00000
    256      -2.5144      2.00000
    257      -2.4813      2.00000
    258      -2.4670      2.00000
    259      -2.4594      2.00000
    260      -2.4450      2.00000
    261      -2.3791      2.00000
    262      -2.3620      2.00000
    263      -2.3571      2.00000
    264      -2.3539      2.00000
    265      -2.3437      2.00000
    266      -2.3065      2.00000
    267      -2.2973      2.00000
    268      -2.2887      2.00000
    269      -2.2191      2.00000
    270      -2.2086      2.00000
    271      -2.2037      2.00000
    272      -2.1825      2.00000
    273      -2.1781      2.00000
    274      -2.1585      2.00000
    275      -2.0101      2.00000
    276      -2.0013      2.00000
    277      -1.9485      2.00000
    278      -1.6687      2.00000
    279      -1.3526      2.00000
    280      -1.2607      2.00000
    281      -1.0540      2.00000
    282      -1.0384      2.00000
    283      -1.0335      2.00000
    284      -1.0077      2.00000
    285      -0.9082      2.00000
    286      -0.8988      2.00000
    287      -0.8885      2.00000
    288      -0.8590      2.00000
    289      -0.8472      2.00000
    290      -0.8212      2.00000
    291      -0.7548      2.00000
    292      -0.7382      2.00000
    293      -0.7280      2.00000
    294      -0.7098      2.00000
    295      -0.6768      2.00000
    296      -0.6585      2.00000
    297      -0.6536      2.00000
    298      -0.6315      2.00000
    299      -0.6035      2.00000
    300      -0.5983      2.00000
    301      -0.5870      2.00000
    302      -0.5697      2.00000
    303      -0.5415      2.00000
    304      -0.5230      2.00000
    305      -0.5189      2.00000
    306      -0.4899      2.00000
    307      -0.4506      2.00000
    308      -0.4374      2.00000
    309      -0.4238      2.00000
    310      -0.4099      2.00000
    311      -0.4039      2.00000
    312      -0.3934      2.00000
    313      -0.3824      2.00000
    314      -0.3815      2.00000
    315      -0.3638      2.00000
    316      -0.3243      2.00000
    317      -0.3152      2.00000
    318      -0.3005      2.00000
    319      -0.2891      2.00000
    320      -0.2787      2.00000
    321      -0.2536      2.00000
    322      -0.2399      2.00000
    323      -0.2339      2.00000
    324      -0.2207      2.00000
    325      -0.1822      2.00000
    326      -0.1805      2.00000
    327      -0.1289      2.00000
    328      -0.1215      2.00000
    329      -0.1195      2.00000
    330      -0.1002      2.00000
    331      -0.0929      2.00000
    332      -0.0738      2.00000
    333      -0.0586      2.00000
    334      -0.0452      2.00000
    335      -0.0344      2.00000
    336       0.0070      2.00000
    337       0.0101      2.00000
    338       0.0361      2.00000
    339       0.0776      2.00000
    340       0.0933      2.00000
    341       0.1130      2.00000
    342       0.1395      2.00000
    343       0.1475      2.00000
    344       0.1595      2.00000
    345       0.1839      2.00000
    346       0.2139      2.00000
    347       0.2243      2.00000
    348       0.2517      2.00000
    349       0.2611      2.00000
    350       0.2658      2.00000
    351       0.2834      2.00000
    352       0.2908      2.00000
    353       0.2940      2.00000
    354       0.3061      2.00000
    355       0.3612      2.00000
    356       0.3656      2.00000
    357       0.3916      2.00000
    358       0.4105      2.00000
    359       0.4249      2.00000
    360       0.4278      2.00000
    361       0.4462      2.00000
    362       0.4509      2.00000
    363       0.5195      2.00000
    364       0.5253      2.00000
    365       0.5589      2.00000
    366       0.6373      2.00000
    367       0.6408      2.00000
    368       0.7719      2.00000
    369       0.8361      2.00000
    370       0.9030      2.00000
    371       0.9052      2.00000
    372       0.9274      2.00000
    373       0.9744      2.00000
    374       1.0192      2.00000
    375       1.0196      2.00000
    376       1.0319      2.00000
    377       1.0557      2.00000
    378       1.0716      2.00000
    379       1.0806      2.00000
    380       1.0855      2.00000
    381       1.1085      2.00000
    382       1.1415      2.00000
    383       1.1478      2.00000
    384       1.1592      2.00000
    385       1.1837      2.00000
    386       1.1873      2.00000
    387       1.2118      2.00000
    388       1.2183      2.00000
    389       1.2452      2.00000
    390       1.2583      2.00000
    391       1.2683      2.00000
    392       1.2794      2.00000
    393       1.2885      2.00000
    394       1.3109      2.00000
    395       1.3165      2.00000
    396       1.3462      2.00000
    397       1.3768      2.00000
    398       1.4139      2.00000
    399       1.4353      2.00000
    400       1.4392      2.00000
    401       1.4477      2.00000
    402       1.4564      2.00000
    403       1.4587      2.00000
    404       1.4800      2.00000
    405       1.4901      2.00000
    406       1.4949      2.00000
    407       1.5080      2.00000
    408       1.5627      2.00000
    409       1.5652      2.00000
    410       1.5787      2.00000
    411       1.5858      2.00000
    412       1.5911      2.00000
    413       1.5983      2.00000
    414       1.6437      2.00000
    415       1.6482      2.00000
    416       1.6809      2.00000
    417       1.6994      2.00000
    418       1.7273      2.00000
    419       1.7409      2.00000
    420       1.7495      2.00000
    421       1.7617      2.00000
    422       1.7795      2.00000
    423       1.8177      2.00000
    424       1.8223      2.00000
    425       1.8698      2.00000
    426       1.8979      2.00000
    427       1.9026      2.00000
    428       1.9102      2.00000
    429       1.9165      2.00000
    430       1.9778      2.00000
    431       1.9817      2.00000
    432       1.9953      2.00000
    433       6.6707      0.00000
    434       7.4781      0.00000
    435       7.6748      0.00000
    436       8.0270      0.00000
    437       8.1040      0.00000
    438       8.1472      0.00000
    439       8.1692      0.00000
    440       8.3432      0.00000
    441       8.4219      0.00000
    442       8.4941      0.00000
    443       8.5309      0.00000
    444       8.5618      0.00000
    445       8.5755      0.00000
    446       8.5845      0.00000
    447       8.5863      0.00000
    448       8.6357      0.00000
    449       8.6776      0.00000
    450       8.6964      0.00000
    451       8.7090      0.00000
    452       8.7209      0.00000
    453       8.7490      0.00000
    454       8.7554      0.00000
    455       8.8360      0.00000
    456       8.8459      0.00000
    457       8.8941      0.00000
    458       8.9134      0.00000
    459       8.9284      0.00000
    460       8.9329      0.00000
    461       8.9353      0.00000
    462       8.9425      0.00000
    463       8.9658      0.00000
    464       8.9855      0.00000
    465       8.9925      0.00000
    466       9.0121      0.00000
    467       9.0338      0.00000
    468       9.0451      0.00000
    469       9.0549      0.00000
    470       9.1303      0.00000
    471       9.1510      0.00000
    472       9.1526      0.00000
    473       9.2000      0.00000
    474       9.2076      0.00000
    475       9.2175      0.00000
    476       9.2419      0.00000
    477       9.2520      0.00000
    478       9.2709      0.00000
    479       9.2807      0.00000
    480       9.2858      0.00000
    481       9.2988      0.00000
    482       9.3088      0.00000
    483       9.3134      0.00000
    484       9.3431      0.00000
    485       9.3566      0.00000
    486       9.3849      0.00000
    487       9.4151      0.00000
    488       9.4413      0.00000
    489       9.4472      0.00000
    490       9.4534      0.00000
    491       9.4728      0.00000
    492       9.4814      0.00000
    493       9.4841      0.00000
    494       9.4988      0.00000
    495       9.5081      0.00000
    496       9.5239      0.00000
    497       9.5267      0.00000
    498       9.5462      0.00000
    499       9.5758      0.00000
    500       9.5964      0.00000
    501       9.6063      0.00000
    502       9.6177      0.00000
    503       9.6314      0.00000
    504       9.6372      0.00000
    505       9.6502      0.00000
    506       9.6683      0.00000
    507       9.6812      0.00000
    508       9.6885      0.00000
    509       9.7101      0.00000
    510       9.7266      0.00000
    511       9.7394      0.00000
    512       9.7590      0.00000
    513       9.7651      0.00000
    514       9.7779      0.00000
    515       9.7883      0.00000
    516       9.8202      0.00000
    517       9.8287      0.00000
    518       9.8318      0.00000
    519       9.8486      0.00000
    520       9.8539      0.00000
    521       9.8810      0.00000
    522       9.8885      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2518      2.00000
      2     -36.2365      2.00000
      3     -36.2304      2.00000
      4     -36.1903      2.00000
      5     -36.1637      2.00000
      6     -36.1013      2.00000
      7     -36.0915      2.00000
      8     -36.0674      2.00000
      9     -36.0015      2.00000
     10     -35.9234      2.00000
     11     -35.8383      2.00000
     12     -35.8357      2.00000
     13     -35.8272      2.00000
     14     -35.8197      2.00000
     15     -35.7740      2.00000
     16     -35.7113      2.00000
     17     -35.7062      2.00000
     18     -35.6962      2.00000
     19     -35.6940      2.00000
     20     -35.6898      2.00000
     21     -35.6802      2.00000
     22     -35.5873      2.00000
     23     -35.5831      2.00000
     24     -35.5573      2.00000
     25     -35.5078      2.00000
     26     -35.5050      2.00000
     27     -35.5021      2.00000
     28     -35.4609      2.00000
     29     -35.4536      2.00000
     30     -35.4447      2.00000
     31     -19.5495      2.00000
     32     -18.6600      2.00000
     33     -18.5197      2.00000
     34     -18.4913      2.00000
     35     -18.3916      2.00000
     36     -18.3205      2.00000
     37     -18.3116      2.00000
     38     -18.2615      2.00000
     39     -18.2414      2.00000
     40     -18.1855      2.00000
     41     -18.1323      2.00000
     42     -18.0945      2.00000
     43     -18.0722      2.00000
     44     -18.0445      2.00000
     45     -18.0136      2.00000
     46     -18.0092      2.00000
     47     -17.9777      2.00000
     48     -17.9168      2.00000
     49     -17.8652      2.00000
     50     -17.6450      2.00000
     51     -17.5895      2.00000
     52     -17.5569      2.00000
     53     -17.4697      2.00000
     54     -17.4553      2.00000
     55     -17.4319      2.00000
     56     -17.4087      2.00000
     57     -17.3864      2.00000
     58     -17.3577      2.00000
     59     -17.3428      2.00000
     60     -17.3156      2.00000
     61     -17.3104      2.00000
     62     -17.2945      2.00000
     63     -17.2852      2.00000
     64     -17.2558      2.00000
     65     -17.2418      2.00000
     66     -17.2268      2.00000
     67     -17.2109      2.00000
     68     -17.2050      2.00000
     69     -17.1707      2.00000
     70     -17.1591      2.00000
     71     -17.1551      2.00000
     72     -17.1506      2.00000
     73     -17.1190      2.00000
     74     -17.1174      2.00000
     75     -17.1056      2.00000
     76     -17.0916      2.00000
     77     -17.0761      2.00000
     78     -17.0698      2.00000
     79     -17.0557      2.00000
     80     -17.0462      2.00000
     81     -17.0382      2.00000
     82     -17.0326      2.00000
     83     -17.0228      2.00000
     84     -17.0158      2.00000
     85     -16.9950      2.00000
     86     -16.9807      2.00000
     87     -16.9730      2.00000
     88     -16.9635      2.00000
     89     -16.9522      2.00000
     90     -16.9410      2.00000
     91     -16.9399      2.00000
     92     -16.9330      2.00000
     93     -16.9105      2.00000
     94     -16.9012      2.00000
     95     -16.8935      2.00000
     96     -16.8836      2.00000
     97     -16.8771      2.00000
     98     -16.8666      2.00000
     99     -16.8531      2.00000
    100     -16.8438      2.00000
    101     -16.8303      2.00000
    102     -16.8230      2.00000
    103     -16.8147      2.00000
    104     -16.8076      2.00000
    105     -16.7983      2.00000
    106     -16.7809      2.00000
    107     -16.7759      2.00000
    108     -16.7666      2.00000
    109     -16.7579      2.00000
    110     -16.7544      2.00000
    111     -16.7427      2.00000
    112     -16.7279      2.00000
    113     -16.7239      2.00000
    114     -16.7165      2.00000
    115     -16.7107      2.00000
    116     -16.7071      2.00000
    117     -16.6900      2.00000
    118     -16.6841      2.00000
    119     -16.6698      2.00000
    120     -16.6460      2.00000
    121     -16.6403      2.00000
    122     -16.6253      2.00000
    123     -16.6114      2.00000
    124     -16.6006      2.00000
    125     -16.5971      2.00000
    126     -16.5890      2.00000
    127     -16.5845      2.00000
    128     -16.5709      2.00000
    129     -16.5560      2.00000
    130     -16.5544      2.00000
    131     -16.5404      2.00000
    132     -16.5130      2.00000
    133     -16.4827      2.00000
    134     -16.4627      2.00000
    135     -16.4443      2.00000
    136     -16.4160      2.00000
    137     -16.4015      2.00000
    138     -16.3771      2.00000
    139     -16.3556      2.00000
    140     -15.6855      2.00000
    141     -15.6469      2.00000
    142     -15.6073      2.00000
    143     -15.5769      2.00000
    144     -15.5347      2.00000
    145     -15.4997      2.00000
    146     -15.4851      2.00000
    147     -15.4495      2.00000
    148     -15.4463      2.00000
    149     -15.4160      2.00000
    150     -15.3925      2.00000
    151     -15.3774      2.00000
    152     -15.3583      2.00000
    153     -15.3418      2.00000
    154     -15.3275      2.00000
    155     -15.3179      2.00000
    156     -15.3024      2.00000
    157     -15.2767      2.00000
    158     -15.2546      2.00000
    159     -15.2459      2.00000
    160     -15.2370      2.00000
    161     -15.2158      2.00000
    162     -15.2073      2.00000
    163     -15.1956      2.00000
    164     -15.1860      2.00000
    165     -15.1823      2.00000
    166     -15.1618      2.00000
    167     -15.1474      2.00000
    168     -15.1407      2.00000
    169     -15.1247      2.00000
    170     -15.1030      2.00000
    171     -15.0850      2.00000
    172     -15.0807      2.00000
    173     -15.0614      2.00000
    174     -15.0542      2.00000
    175     -15.0454      2.00000
    176     -15.0223      2.00000
    177     -15.0119      2.00000
    178     -14.9930      2.00000
    179     -14.9774      2.00000
    180     -14.9602      2.00000
    181     -14.9410      2.00000
    182     -14.9246      2.00000
    183     -14.9200      2.00000
    184     -14.9033      2.00000
    185     -14.8985      2.00000
    186     -14.8773      2.00000
    187     -14.8647      2.00000
    188     -14.8522      2.00000
    189     -14.8363      2.00000
    190     -14.8053      2.00000
    191     -14.7866      2.00000
    192     -14.7709      2.00000
    193     -14.7480      2.00000
    194     -14.7316      2.00000
    195     -14.6026      2.00000
    196     -14.5237      2.00000
    197     -14.4672      2.00000
    198     -14.2664      2.00000
    199      -7.6006      2.00000
    200      -5.3908      2.00000
    201      -5.2761      2.00000
    202      -5.1999      2.00000
    203      -5.1195      2.00000
    204      -5.0574      2.00000
    205      -5.0074      2.00000
    206      -4.9942      2.00000
    207      -4.9613      2.00000
    208      -4.9255      2.00000
    209      -4.8942      2.00000
    210      -4.8132      2.00000
    211      -4.7984      2.00000
    212      -4.7571      2.00000
    213      -4.7092      2.00000
    214      -4.6851      2.00000
    215      -4.6650      2.00000
    216      -4.6144      2.00000
    217      -4.5467      2.00000
    218      -3.7865      2.00000
    219      -3.4273      2.00000
    220      -3.3888      2.00000
    221      -3.2780      2.00000
    222      -3.2176      2.00000
    223      -3.1303      2.00000
    224      -3.1238      2.00000
    225      -3.0905      2.00000
    226      -3.0683      2.00000
    227      -3.0569      2.00000
    228      -3.0145      2.00000
    229      -2.9900      2.00000
    230      -2.9712      2.00000
    231      -2.9614      2.00000
    232      -2.9385      2.00000
    233      -2.9168      2.00000
    234      -2.8918      2.00000
    235      -2.8593      2.00000
    236      -2.8031      2.00000
    237      -2.7998      2.00000
    238      -2.7783      2.00000
    239      -2.7574      2.00000
    240      -2.7537      2.00000
    241      -2.7470      2.00000
    242      -2.7345      2.00000
    243      -2.7097      2.00000
    244      -2.7006      2.00000
    245      -2.6828      2.00000
    246      -2.6713      2.00000
    247      -2.6473      2.00000
    248      -2.6438      2.00000
    249      -2.6270      2.00000
    250      -2.5969      2.00000
    251      -2.5952      2.00000
    252      -2.5807      2.00000
    253      -2.5536      2.00000
    254      -2.5338      2.00000
    255      -2.5185      2.00000
    256      -2.5010      2.00000
    257      -2.4945      2.00000
    258      -2.4661      2.00000
    259      -2.4482      2.00000
    260      -2.3938      2.00000
    261      -2.3862      2.00000
    262      -2.3785      2.00000
    263      -2.3515      2.00000
    264      -2.3384      2.00000
    265      -2.2856      2.00000
    266      -2.2733      2.00000
    267      -2.2378      2.00000
    268      -2.2314      2.00000
    269      -2.2093      2.00000
    270      -2.1789      2.00000
    271      -2.1514      2.00000
    272      -2.1258      2.00000
    273      -2.1014      2.00000
    274      -2.0730      2.00000
    275      -2.0006      2.00000
    276      -1.9906      2.00000
    277      -1.9060      2.00000
    278      -1.6644      2.00000
    279      -1.2081      2.00000
    280      -1.1622      2.00000
    281      -1.0612      2.00000
    282      -1.0390      2.00000
    283      -0.9668      2.00000
    284      -0.9619      2.00000
    285      -0.9283      2.00000
    286      -0.8626      2.00000
    287      -0.8394      2.00000
    288      -0.8228      2.00000
    289      -0.8022      2.00000
    290      -0.7738      2.00000
    291      -0.7484      2.00000
    292      -0.7283      2.00000
    293      -0.7225      2.00000
    294      -0.7057      2.00000
    295      -0.6926      2.00000
    296      -0.6678      2.00000
    297      -0.6660      2.00000
    298      -0.6390      2.00000
    299      -0.6171      2.00000
    300      -0.6017      2.00000
    301      -0.5961      2.00000
    302      -0.5657      2.00000
    303      -0.5495      2.00000
    304      -0.5402      2.00000
    305      -0.4956      2.00000
    306      -0.4901      2.00000
    307      -0.4689      2.00000
    308      -0.4555      2.00000
    309      -0.4332      2.00000
    310      -0.4162      2.00000
    311      -0.3993      2.00000
    312      -0.3756      2.00000
    313      -0.3685      2.00000
    314      -0.3511      2.00000
    315      -0.3407      2.00000
    316      -0.3349      2.00000
    317      -0.3090      2.00000
    318      -0.3027      2.00000
    319      -0.2918      2.00000
    320      -0.2879      2.00000
    321      -0.2644      2.00000
    322      -0.2383      2.00000
    323      -0.2314      2.00000
    324      -0.2210      2.00000
    325      -0.2117      2.00000
    326      -0.1849      2.00000
    327      -0.1790      2.00000
    328      -0.1508      2.00000
    329      -0.1401      2.00000
    330      -0.1264      2.00000
    331      -0.1126      2.00000
    332      -0.1078      2.00000
    333      -0.0666      2.00000
    334      -0.0589      2.00000
    335      -0.0435      2.00000
    336      -0.0038      2.00000
    337       0.0129      2.00000
    338       0.0187      2.00000
    339       0.0365      2.00000
    340       0.0532      2.00000
    341       0.0636      2.00000
    342       0.0873      2.00000
    343       0.1023      2.00000
    344       0.1447      2.00000
    345       0.1610      2.00000
    346       0.1736      2.00000
    347       0.2022      2.00000
    348       0.2147      2.00000
    349       0.2331      2.00000
    350       0.2450      2.00000
    351       0.2551      2.00000
    352       0.2814      2.00000
    353       0.2987      2.00000
    354       0.3293      2.00000
    355       0.3370      2.00000
    356       0.3720      2.00000
    357       0.4083      2.00000
    358       0.4225      2.00000
    359       0.4526      2.00000
    360       0.4657      2.00000
    361       0.4873      2.00000
    362       0.5227      2.00000
    363       0.5493      2.00000
    364       0.5657      2.00000
    365       0.6344      2.00000
    366       0.6736      2.00000
    367       0.6916      2.00000
    368       0.7112      2.00000
    369       0.7687      2.00000
    370       0.8175      2.00000
    371       0.8736      2.00000
    372       0.9263      2.00000
    373       0.9541      2.00000
    374       0.9824      2.00000
    375       1.0155      2.00000
    376       1.0391      2.00000
    377       1.0728      2.00000
    378       1.0795      2.00000
    379       1.1059      2.00000
    380       1.1147      2.00000
    381       1.1414      2.00000
    382       1.1550      2.00000
    383       1.1874      2.00000
    384       1.2000      2.00000
    385       1.2214      2.00000
    386       1.2282      2.00000
    387       1.2351      2.00000
    388       1.2529      2.00000
    389       1.2653      2.00000
    390       1.2709      2.00000
    391       1.3060      2.00000
    392       1.3115      2.00000
    393       1.3168      2.00000
    394       1.3231      2.00000
    395       1.3464      2.00000
    396       1.3516      2.00000
    397       1.3837      2.00000
    398       1.3926      2.00000
    399       1.3998      2.00000
    400       1.4130      2.00000
    401       1.4317      2.00000
    402       1.4513      2.00000
    403       1.4675      2.00000
    404       1.4725      2.00000
    405       1.4749      2.00000
    406       1.4970      2.00000
    407       1.5074      2.00000
    408       1.5312      2.00000
    409       1.5468      2.00000
    410       1.5570      2.00000
    411       1.5771      2.00000
    412       1.5797      2.00000
    413       1.5988      2.00000
    414       1.6134      2.00000
    415       1.6200      2.00000
    416       1.6460      2.00000
    417       1.6788      2.00000
    418       1.6896      2.00000
    419       1.7067      2.00000
    420       1.7152      2.00000
    421       1.7263      2.00000
    422       1.7562      2.00000
    423       1.7688      2.00000
    424       1.7752      2.00000
    425       1.8010      2.00000
    426       1.8273      2.00000
    427       1.8759      2.00000
    428       1.8941      2.00000
    429       1.9230      2.00000
    430       1.9533      2.00000
    431       1.9888      2.00000
    432       2.0306      2.00000
    433       6.9835      0.00000
    434       7.8506      0.00000
    435       7.8983      0.00000
    436       8.0376      0.00000
    437       8.1000      0.00000
    438       8.1859      0.00000
    439       8.2301      0.00000
    440       8.3139      0.00000
    441       8.3936      0.00000
    442       8.4527      0.00000
    443       8.4696      0.00000
    444       8.5035      0.00000
    445       8.5331      0.00000
    446       8.5704      0.00000
    447       8.6066      0.00000
    448       8.6143      0.00000
    449       8.6358      0.00000
    450       8.6952      0.00000
    451       8.7186      0.00000
    452       8.7382      0.00000
    453       8.7527      0.00000
    454       8.7923      0.00000
    455       8.8148      0.00000
    456       8.8259      0.00000
    457       8.8653      0.00000
    458       8.8761      0.00000
    459       8.8991      0.00000
    460       8.9097      0.00000
    461       8.9662      0.00000
    462       8.9719      0.00000
    463       9.0058      0.00000
    464       9.0219      0.00000
    465       9.0236      0.00000
    466       9.0325      0.00000
    467       9.0852      0.00000
    468       9.1007      0.00000
    469       9.1169      0.00000
    470       9.1318      0.00000
    471       9.1386      0.00000
    472       9.1613      0.00000
    473       9.1695      0.00000
    474       9.1967      0.00000
    475       9.2073      0.00000
    476       9.2315      0.00000
    477       9.2342      0.00000
    478       9.2534      0.00000
    479       9.2767      0.00000
    480       9.2880      0.00000
    481       9.3005      0.00000
    482       9.3110      0.00000
    483       9.3191      0.00000
    484       9.3373      0.00000
    485       9.3509      0.00000
    486       9.3598      0.00000
    487       9.3747      0.00000
    488       9.3949      0.00000
    489       9.3976      0.00000
    490       9.4121      0.00000
    491       9.4240      0.00000
    492       9.4462      0.00000
    493       9.4541      0.00000
    494       9.4588      0.00000
    495       9.4775      0.00000
    496       9.5085      0.00000
    497       9.5215      0.00000
    498       9.5383      0.00000
    499       9.5452      0.00000
    500       9.5560      0.00000
    501       9.5662      0.00000
    502       9.5804      0.00000
    503       9.6019      0.00000
    504       9.6047      0.00000
    505       9.6117      0.00000
    506       9.6281      0.00000
    507       9.6491      0.00000
    508       9.6610      0.00000
    509       9.6745      0.00000
    510       9.6875      0.00000
    511       9.7124      0.00000
    512       9.7221      0.00000
    513       9.7312      0.00000
    514       9.7565      0.00000
    515       9.7619      0.00000
    516       9.7704      0.00000
    517       9.7883      0.00000
    518       9.7982      0.00000
    519       9.8319      0.00000
    520       9.8384      0.00000
    521       9.8504      0.00000
    522       9.8965      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2518      2.00000
      2     -36.2365      2.00000
      3     -36.2303      2.00000
      4     -36.1903      2.00000
      5     -36.1637      2.00000
      6     -36.1013      2.00000
      7     -36.0915      2.00000
      8     -36.0674      2.00000
      9     -36.0015      2.00000
     10     -35.9234      2.00000
     11     -35.8383      2.00000
     12     -35.8357      2.00000
     13     -35.8272      2.00000
     14     -35.8197      2.00000
     15     -35.7740      2.00000
     16     -35.7112      2.00000
     17     -35.7062      2.00000
     18     -35.6962      2.00000
     19     -35.6940      2.00000
     20     -35.6898      2.00000
     21     -35.6802      2.00000
     22     -35.5873      2.00000
     23     -35.5831      2.00000
     24     -35.5573      2.00000
     25     -35.5078      2.00000
     26     -35.5050      2.00000
     27     -35.5021      2.00000
     28     -35.4609      2.00000
     29     -35.4536      2.00000
     30     -35.4447      2.00000
     31     -19.5490      2.00000
     32     -18.6568      2.00000
     33     -18.5460      2.00000
     34     -18.4699      2.00000
     35     -18.3760      2.00000
     36     -18.3420      2.00000
     37     -18.3199      2.00000
     38     -18.2560      2.00000
     39     -18.2283      2.00000
     40     -18.1901      2.00000
     41     -18.1410      2.00000
     42     -18.0950      2.00000
     43     -18.0618      2.00000
     44     -18.0380      2.00000
     45     -18.0135      2.00000
     46     -18.0081      2.00000
     47     -17.9817      2.00000
     48     -17.9289      2.00000
     49     -17.8602      2.00000
     50     -17.6307      2.00000
     51     -17.5988      2.00000
     52     -17.5535      2.00000
     53     -17.4675      2.00000
     54     -17.4482      2.00000
     55     -17.4350      2.00000
     56     -17.4108      2.00000
     57     -17.3871      2.00000
     58     -17.3616      2.00000
     59     -17.3358      2.00000
     60     -17.3205      2.00000
     61     -17.3105      2.00000
     62     -17.2941      2.00000
     63     -17.2752      2.00000
     64     -17.2559      2.00000
     65     -17.2395      2.00000
     66     -17.2243      2.00000
     67     -17.2152      2.00000
     68     -17.2033      2.00000
     69     -17.1756      2.00000
     70     -17.1680      2.00000
     71     -17.1547      2.00000
     72     -17.1465      2.00000
     73     -17.1133      2.00000
     74     -17.1081      2.00000
     75     -17.1056      2.00000
     76     -17.0983      2.00000
     77     -17.0848      2.00000
     78     -17.0724      2.00000
     79     -17.0535      2.00000
     80     -17.0530      2.00000
     81     -17.0454      2.00000
     82     -17.0273      2.00000
     83     -17.0140      2.00000
     84     -17.0084      2.00000
     85     -16.9973      2.00000
     86     -16.9877      2.00000
     87     -16.9825      2.00000
     88     -16.9732      2.00000
     89     -16.9627      2.00000
     90     -16.9559      2.00000
     91     -16.9381      2.00000
     92     -16.9360      2.00000
     93     -16.9031      2.00000
     94     -16.9003      2.00000
     95     -16.8838      2.00000
     96     -16.8772      2.00000
     97     -16.8725      2.00000
     98     -16.8570      2.00000
     99     -16.8523      2.00000
    100     -16.8409      2.00000
    101     -16.8334      2.00000
    102     -16.8212      2.00000
    103     -16.8128      2.00000
    104     -16.8004      2.00000
    105     -16.7972      2.00000
    106     -16.7828      2.00000
    107     -16.7809      2.00000
    108     -16.7691      2.00000
    109     -16.7607      2.00000
    110     -16.7566      2.00000
    111     -16.7489      2.00000
    112     -16.7413      2.00000
    113     -16.7196      2.00000
    114     -16.7128      2.00000
    115     -16.7112      2.00000
    116     -16.7045      2.00000
    117     -16.6908      2.00000
    118     -16.6823      2.00000
    119     -16.6666      2.00000
    120     -16.6438      2.00000
    121     -16.6390      2.00000
    122     -16.6280      2.00000
    123     -16.6131      2.00000
    124     -16.6017      2.00000
    125     -16.5927      2.00000
    126     -16.5900      2.00000
    127     -16.5856      2.00000
    128     -16.5678      2.00000
    129     -16.5547      2.00000
    130     -16.5542      2.00000
    131     -16.5402      2.00000
    132     -16.5056      2.00000
    133     -16.4874      2.00000
    134     -16.4669      2.00000
    135     -16.4432      2.00000
    136     -16.4127      2.00000
    137     -16.4025      2.00000
    138     -16.3813      2.00000
    139     -16.3529      2.00000
    140     -15.6737      2.00000
    141     -15.6468      2.00000
    142     -15.5963      2.00000
    143     -15.5803      2.00000
    144     -15.5271      2.00000
    145     -15.5070      2.00000
    146     -15.4950      2.00000
    147     -15.4616      2.00000
    148     -15.4347      2.00000
    149     -15.4191      2.00000
    150     -15.3958      2.00000
    151     -15.3754      2.00000
    152     -15.3580      2.00000
    153     -15.3506      2.00000
    154     -15.3351      2.00000
    155     -15.3151      2.00000
    156     -15.2996      2.00000
    157     -15.2752      2.00000
    158     -15.2563      2.00000
    159     -15.2509      2.00000
    160     -15.2284      2.00000
    161     -15.2157      2.00000
    162     -15.2027      2.00000
    163     -15.1958      2.00000
    164     -15.1919      2.00000
    165     -15.1800      2.00000
    166     -15.1540      2.00000
    167     -15.1492      2.00000
    168     -15.1427      2.00000
    169     -15.1155      2.00000
    170     -15.1077      2.00000
    171     -15.0956      2.00000
    172     -15.0832      2.00000
    173     -15.0618      2.00000
    174     -15.0524      2.00000
    175     -15.0452      2.00000
    176     -15.0130      2.00000
    177     -15.0059      2.00000
    178     -14.9945      2.00000
    179     -14.9781      2.00000
    180     -14.9569      2.00000
    181     -14.9438      2.00000
    182     -14.9295      2.00000
    183     -14.9180      2.00000
    184     -14.9046      2.00000
    185     -14.9004      2.00000
    186     -14.8787      2.00000
    187     -14.8633      2.00000
    188     -14.8517      2.00000
    189     -14.8401      2.00000
    190     -14.8013      2.00000
    191     -14.7822      2.00000
    192     -14.7753      2.00000
    193     -14.7489      2.00000
    194     -14.7313      2.00000
    195     -14.6031      2.00000
    196     -14.5233      2.00000
    197     -14.4672      2.00000
    198     -14.2671      2.00000
    199      -7.6002      2.00000
    200      -5.3690      2.00000
    201      -5.2755      2.00000
    202      -5.2306      2.00000
    203      -5.1164      2.00000
    204      -5.0550      2.00000
    205      -5.0169      2.00000
    206      -4.9973      2.00000
    207      -4.9475      2.00000
    208      -4.9299      2.00000
    209      -4.8938      2.00000
    210      -4.8063      2.00000
    211      -4.7997      2.00000
    212      -4.7571      2.00000
    213      -4.7055      2.00000
    214      -4.6834      2.00000
    215      -4.6686      2.00000
    216      -4.6174      2.00000
    217      -4.5468      2.00000
    218      -3.7220      2.00000
    219      -3.5054      2.00000
    220      -3.3708      2.00000
    221      -3.2646      2.00000
    222      -3.2355      2.00000
    223      -3.1354      2.00000
    224      -3.1176      2.00000
    225      -3.1006      2.00000
    226      -3.0608      2.00000
    227      -3.0517      2.00000
    228      -3.0069      2.00000
    229      -2.9917      2.00000
    230      -2.9731      2.00000
    231      -2.9712      2.00000
    232      -2.9583      2.00000
    233      -2.9108      2.00000
    234      -2.8890      2.00000
    235      -2.8788      2.00000
    236      -2.8114      2.00000
    237      -2.7937      2.00000
    238      -2.7850      2.00000
    239      -2.7487      2.00000
    240      -2.7416      2.00000
    241      -2.7375      2.00000
    242      -2.7221      2.00000
    243      -2.7080      2.00000
    244      -2.6977      2.00000
    245      -2.6834      2.00000
    246      -2.6765      2.00000
    247      -2.6587      2.00000
    248      -2.6399      2.00000
    249      -2.6247      2.00000
    250      -2.6208      2.00000
    251      -2.6001      2.00000
    252      -2.5714      2.00000
    253      -2.5496      2.00000
    254      -2.5373      2.00000
    255      -2.5207      2.00000
    256      -2.4986      2.00000
    257      -2.4872      2.00000
    258      -2.4649      2.00000
    259      -2.4485      2.00000
    260      -2.4010      2.00000
    261      -2.3914      2.00000
    262      -2.3822      2.00000
    263      -2.3445      2.00000
    264      -2.3360      2.00000
    265      -2.2978      2.00000
    266      -2.2772      2.00000
    267      -2.2333      2.00000
    268      -2.2249      2.00000
    269      -2.1953      2.00000
    270      -2.1817      2.00000
    271      -2.1506      2.00000
    272      -2.1292      2.00000
    273      -2.1037      2.00000
    274      -2.0703      2.00000
    275      -1.9974      2.00000
    276      -1.9805      2.00000
    277      -1.9051      2.00000
    278      -1.6638      2.00000
    279      -1.2089      2.00000
    280      -1.1547      2.00000
    281      -1.0631      2.00000
    282      -1.0361      2.00000
    283      -0.9766      2.00000
    284      -0.9423      2.00000
    285      -0.9276      2.00000
    286      -0.8884      2.00000
    287      -0.8457      2.00000
    288      -0.8164      2.00000
    289      -0.7991      2.00000
    290      -0.7766      2.00000
    291      -0.7452      2.00000
    292      -0.7293      2.00000
    293      -0.7175      2.00000
    294      -0.6932      2.00000
    295      -0.6811      2.00000
    296      -0.6566      2.00000
    297      -0.6531      2.00000
    298      -0.6392      2.00000
    299      -0.6228      2.00000
    300      -0.6083      2.00000
    301      -0.5868      2.00000
    302      -0.5647      2.00000
    303      -0.5463      2.00000
    304      -0.5358      2.00000
    305      -0.5238      2.00000
    306      -0.4842      2.00000
    307      -0.4718      2.00000
    308      -0.4585      2.00000
    309      -0.4390      2.00000
    310      -0.4300      2.00000
    311      -0.4025      2.00000
    312      -0.3922      2.00000
    313      -0.3641      2.00000
    314      -0.3509      2.00000
    315      -0.3411      2.00000
    316      -0.3219      2.00000
    317      -0.3152      2.00000
    318      -0.3063      2.00000
    319      -0.2873      2.00000
    320      -0.2713      2.00000
    321      -0.2688      2.00000
    322      -0.2346      2.00000
    323      -0.2241      2.00000
    324      -0.2218      2.00000
    325      -0.2066      2.00000
    326      -0.2014      2.00000
    327      -0.1779      2.00000
    328      -0.1611      2.00000
    329      -0.1392      2.00000
    330      -0.1269      2.00000
    331      -0.1121      2.00000
    332      -0.0940      2.00000
    333      -0.0719      2.00000
    334      -0.0469      2.00000
    335      -0.0263      2.00000
    336      -0.0086      2.00000
    337       0.0060      2.00000
    338       0.0139      2.00000
    339       0.0267      2.00000
    340       0.0537      2.00000
    341       0.0617      2.00000
    342       0.0789      2.00000
    343       0.1154      2.00000
    344       0.1325      2.00000
    345       0.1705      2.00000
    346       0.1743      2.00000
    347       0.1870      2.00000
    348       0.2202      2.00000
    349       0.2242      2.00000
    350       0.2499      2.00000
    351       0.2539      2.00000
    352       0.2793      2.00000
    353       0.2987      2.00000
    354       0.3224      2.00000
    355       0.3415      2.00000
    356       0.3767      2.00000
    357       0.4064      2.00000
    358       0.4162      2.00000
    359       0.4440      2.00000
    360       0.4741      2.00000
    361       0.4836      2.00000
    362       0.5148      2.00000
    363       0.5492      2.00000
    364       0.5648      2.00000
    365       0.6339      2.00000
    366       0.6699      2.00000
    367       0.6894      2.00000
    368       0.7157      2.00000
    369       0.7647      2.00000
    370       0.8196      2.00000
    371       0.8882      2.00000
    372       0.9260      2.00000
    373       0.9634      2.00000
    374       1.0005      2.00000
    375       1.0179      2.00000
    376       1.0670      2.00000
    377       1.0718      2.00000
    378       1.0787      2.00000
    379       1.0995      2.00000
    380       1.1119      2.00000
    381       1.1335      2.00000
    382       1.1467      2.00000
    383       1.1815      2.00000
    384       1.2042      2.00000
    385       1.2190      2.00000
    386       1.2221      2.00000
    387       1.2291      2.00000
    388       1.2527      2.00000
    389       1.2637      2.00000
    390       1.2685      2.00000
    391       1.2840      2.00000
    392       1.3001      2.00000
    393       1.3181      2.00000
    394       1.3323      2.00000
    395       1.3502      2.00000
    396       1.3594      2.00000
    397       1.3805      2.00000
    398       1.4015      2.00000
    399       1.4114      2.00000
    400       1.4213      2.00000
    401       1.4332      2.00000
    402       1.4454      2.00000
    403       1.4513      2.00000
    404       1.4761      2.00000
    405       1.4787      2.00000
    406       1.4926      2.00000
    407       1.5045      2.00000
    408       1.5141      2.00000
    409       1.5521      2.00000
    410       1.5535      2.00000
    411       1.5617      2.00000
    412       1.5870      2.00000
    413       1.6029      2.00000
    414       1.6170      2.00000
    415       1.6229      2.00000
    416       1.6605      2.00000
    417       1.6811      2.00000
    418       1.7006      2.00000
    419       1.7091      2.00000
    420       1.7231      2.00000
    421       1.7297      2.00000
    422       1.7540      2.00000
    423       1.7687      2.00000
    424       1.7818      2.00000
    425       1.8018      2.00000
    426       1.8244      2.00000
    427       1.8746      2.00000
    428       1.8832      2.00000
    429       1.9216      2.00000
    430       1.9551      2.00000
    431       1.9885      2.00000
    432       2.0296      2.00000
    433       6.9751      0.00000
    434       7.7963      0.00000
    435       7.9083      0.00000
    436       8.0543      0.00000
    437       8.1121      0.00000
    438       8.2195      0.00000
    439       8.2262      0.00000
    440       8.3020      0.00000
    441       8.4059      0.00000
    442       8.4236      0.00000
    443       8.4670      0.00000
    444       8.4866      0.00000
    445       8.5352      0.00000
    446       8.5752      0.00000
    447       8.6213      0.00000
    448       8.6422      0.00000
    449       8.6612      0.00000
    450       8.6916      0.00000
    451       8.7280      0.00000
    452       8.7564      0.00000
    453       8.7639      0.00000
    454       8.7910      0.00000
    455       8.8085      0.00000
    456       8.8348      0.00000
    457       8.8754      0.00000
    458       8.8843      0.00000
    459       8.9055      0.00000
    460       8.9209      0.00000
    461       8.9470      0.00000
    462       8.9566      0.00000
    463       8.9960      0.00000
    464       9.0106      0.00000
    465       9.0234      0.00000
    466       9.0351      0.00000
    467       9.0672      0.00000
    468       9.1035      0.00000
    469       9.1146      0.00000
    470       9.1351      0.00000
    471       9.1495      0.00000
    472       9.1600      0.00000
    473       9.1736      0.00000
    474       9.1919      0.00000
    475       9.2036      0.00000
    476       9.2297      0.00000
    477       9.2333      0.00000
    478       9.2422      0.00000
    479       9.2713      0.00000
    480       9.2846      0.00000
    481       9.2940      0.00000
    482       9.3015      0.00000
    483       9.3171      0.00000
    484       9.3288      0.00000
    485       9.3511      0.00000
    486       9.3662      0.00000
    487       9.3676      0.00000
    488       9.3836      0.00000
    489       9.4062      0.00000
    490       9.4256      0.00000
    491       9.4330      0.00000
    492       9.4488      0.00000
    493       9.4546      0.00000
    494       9.4774      0.00000
    495       9.4948      0.00000
    496       9.5046      0.00000
    497       9.5188      0.00000
    498       9.5357      0.00000
    499       9.5418      0.00000
    500       9.5567      0.00000
    501       9.5656      0.00000
    502       9.5762      0.00000
    503       9.5960      0.00000
    504       9.5987      0.00000
    505       9.6116      0.00000
    506       9.6240      0.00000
    507       9.6490      0.00000
    508       9.6604      0.00000
    509       9.6673      0.00000
    510       9.6840      0.00000
    511       9.7006      0.00000
    512       9.7141      0.00000
    513       9.7300      0.00000
    514       9.7436      0.00000
    515       9.7486      0.00000
    516       9.7643      0.00000
    517       9.8084      0.00000
    518       9.8178      0.00000
    519       9.8422      0.00000
    520       9.8482      0.00000
    521       9.8676      0.00000
    522       9.8757      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2518      2.00000
      2     -36.2365      2.00000
      3     -36.2304      2.00000
      4     -36.1903      2.00000
      5     -36.1637      2.00000
      6     -36.1013      2.00000
      7     -36.0915      2.00000
      8     -36.0674      2.00000
      9     -36.0015      2.00000
     10     -35.9234      2.00000
     11     -35.8383      2.00000
     12     -35.8357      2.00000
     13     -35.8272      2.00000
     14     -35.8197      2.00000
     15     -35.7740      2.00000
     16     -35.7113      2.00000
     17     -35.7062      2.00000
     18     -35.6962      2.00000
     19     -35.6940      2.00000
     20     -35.6898      2.00000
     21     -35.6802      2.00000
     22     -35.5873      2.00000
     23     -35.5831      2.00000
     24     -35.5573      2.00000
     25     -35.5078      2.00000
     26     -35.5050      2.00000
     27     -35.5021      2.00000
     28     -35.4609      2.00000
     29     -35.4536      2.00000
     30     -35.4447      2.00000
     31     -19.5482      2.00000
     32     -18.6533      2.00000
     33     -18.5486      2.00000
     34     -18.4734      2.00000
     35     -18.3918      2.00000
     36     -18.3276      2.00000
     37     -18.2999      2.00000
     38     -18.2685      2.00000
     39     -18.2304      2.00000
     40     -18.1952      2.00000
     41     -18.1430      2.00000
     42     -18.0948      2.00000
     43     -18.0496      2.00000
     44     -18.0446      2.00000
     45     -18.0178      2.00000
     46     -18.0125      2.00000
     47     -17.9837      2.00000
     48     -17.9244      2.00000
     49     -17.8603      2.00000
     50     -17.6474      2.00000
     51     -17.6067      2.00000
     52     -17.4844      2.00000
     53     -17.4708      2.00000
     54     -17.4525      2.00000
     55     -17.4366      2.00000
     56     -17.4174      2.00000
     57     -17.3873      2.00000
     58     -17.3677      2.00000
     59     -17.3548      2.00000
     60     -17.3305      2.00000
     61     -17.3190      2.00000
     62     -17.2967      2.00000
     63     -17.2681      2.00000
     64     -17.2500      2.00000
     65     -17.2422      2.00000
     66     -17.2229      2.00000
     67     -17.2107      2.00000
     68     -17.1952      2.00000
     69     -17.1842      2.00000
     70     -17.1630      2.00000
     71     -17.1544      2.00000
     72     -17.1470      2.00000
     73     -17.1385      2.00000
     74     -17.1086      2.00000
     75     -17.1031      2.00000
     76     -17.0924      2.00000
     77     -17.0777      2.00000
     78     -17.0640      2.00000
     79     -17.0561      2.00000
     80     -17.0480      2.00000
     81     -17.0379      2.00000
     82     -17.0264      2.00000
     83     -17.0229      2.00000
     84     -17.0022      2.00000
     85     -16.9899      2.00000
     86     -16.9832      2.00000
     87     -16.9733      2.00000
     88     -16.9708      2.00000
     89     -16.9560      2.00000
     90     -16.9436      2.00000
     91     -16.9388      2.00000
     92     -16.9317      2.00000
     93     -16.9253      2.00000
     94     -16.9182      2.00000
     95     -16.8914      2.00000
     96     -16.8858      2.00000
     97     -16.8734      2.00000
     98     -16.8619      2.00000
     99     -16.8487      2.00000
    100     -16.8409      2.00000
    101     -16.8399      2.00000
    102     -16.8231      2.00000
    103     -16.8157      2.00000
    104     -16.7987      2.00000
    105     -16.7877      2.00000
    106     -16.7809      2.00000
    107     -16.7761      2.00000
    108     -16.7680      2.00000
    109     -16.7623      2.00000
    110     -16.7534      2.00000
    111     -16.7459      2.00000
    112     -16.7402      2.00000
    113     -16.7221      2.00000
    114     -16.7155      2.00000
    115     -16.7086      2.00000
    116     -16.7063      2.00000
    117     -16.6864      2.00000
    118     -16.6776      2.00000
    119     -16.6721      2.00000
    120     -16.6468      2.00000
    121     -16.6363      2.00000
    122     -16.6275      2.00000
    123     -16.6129      2.00000
    124     -16.6033      2.00000
    125     -16.5984      2.00000
    126     -16.5881      2.00000
    127     -16.5821      2.00000
    128     -16.5706      2.00000
    129     -16.5581      2.00000
    130     -16.5524      2.00000
    131     -16.5396      2.00000
    132     -16.5136      2.00000
    133     -16.4842      2.00000
    134     -16.4601      2.00000
    135     -16.4435      2.00000
    136     -16.4135      2.00000
    137     -16.4032      2.00000
    138     -16.3782      2.00000
    139     -16.3551      2.00000
    140     -15.6901      2.00000
    141     -15.6349      2.00000
    142     -15.6045      2.00000
    143     -15.5601      2.00000
    144     -15.5276      2.00000
    145     -15.5000      2.00000
    146     -15.4861      2.00000
    147     -15.4677      2.00000
    148     -15.4517      2.00000
    149     -15.4112      2.00000
    150     -15.4047      2.00000
    151     -15.3717      2.00000
    152     -15.3639      2.00000
    153     -15.3403      2.00000
    154     -15.3259      2.00000
    155     -15.3088      2.00000
    156     -15.3048      2.00000
    157     -15.2823      2.00000
    158     -15.2574      2.00000
    159     -15.2471      2.00000
    160     -15.2320      2.00000
    161     -15.2232      2.00000
    162     -15.2095      2.00000
    163     -15.2005      2.00000
    164     -15.1840      2.00000
    165     -15.1784      2.00000
    166     -15.1575      2.00000
    167     -15.1481      2.00000
    168     -15.1403      2.00000
    169     -15.1139      2.00000
    170     -15.1036      2.00000
    171     -15.0968      2.00000
    172     -15.0818      2.00000
    173     -15.0580      2.00000
    174     -15.0560      2.00000
    175     -15.0491      2.00000
    176     -15.0148      2.00000
    177     -15.0078      2.00000
    178     -14.9989      2.00000
    179     -14.9772      2.00000
    180     -14.9592      2.00000
    181     -14.9375      2.00000
    182     -14.9268      2.00000
    183     -14.9188      2.00000
    184     -14.9009      2.00000
    185     -14.8988      2.00000
    186     -14.8814      2.00000
    187     -14.8640      2.00000
    188     -14.8516      2.00000
    189     -14.8357      2.00000
    190     -14.8062      2.00000
    191     -14.7842      2.00000
    192     -14.7724      2.00000
    193     -14.7482      2.00000
    194     -14.7324      2.00000
    195     -14.6027      2.00000
    196     -14.5234      2.00000
    197     -14.4674      2.00000
    198     -14.2708      2.00000
    199      -7.6002      2.00000
    200      -5.3782      2.00000
    201      -5.2894      2.00000
    202      -5.1958      2.00000
    203      -5.1160      2.00000
    204      -5.0567      2.00000
    205      -5.0166      2.00000
    206      -4.9937      2.00000
    207      -4.9504      2.00000
    208      -4.9329      2.00000
    209      -4.8909      2.00000
    210      -4.8098      2.00000
    211      -4.7933      2.00000
    212      -4.7658      2.00000
    213      -4.7084      2.00000
    214      -4.6859      2.00000
    215      -4.6650      2.00000
    216      -4.6124      2.00000
    217      -4.5471      2.00000
    218      -3.7031      2.00000
    219      -3.5159      2.00000
    220      -3.3685      2.00000
    221      -3.2671      2.00000
    222      -3.2227      2.00000
    223      -3.1336      2.00000
    224      -3.1234      2.00000
    225      -3.0792      2.00000
    226      -3.0532      2.00000
    227      -3.0433      2.00000
    228      -3.0090      2.00000
    229      -2.9797      2.00000
    230      -2.9715      2.00000
    231      -2.9615      2.00000
    232      -2.9435      2.00000
    233      -2.9370      2.00000
    234      -2.8868      2.00000
    235      -2.8568      2.00000
    236      -2.8453      2.00000
    237      -2.8050      2.00000
    238      -2.7934      2.00000
    239      -2.7613      2.00000
    240      -2.7507      2.00000
    241      -2.7387      2.00000
    242      -2.7312      2.00000
    243      -2.7222      2.00000
    244      -2.7145      2.00000
    245      -2.6801      2.00000
    246      -2.6705      2.00000
    247      -2.6536      2.00000
    248      -2.6350      2.00000
    249      -2.6295      2.00000
    250      -2.6096      2.00000
    251      -2.5978      2.00000
    252      -2.5771      2.00000
    253      -2.5467      2.00000
    254      -2.5418      2.00000
    255      -2.5234      2.00000
    256      -2.5059      2.00000
    257      -2.4879      2.00000
    258      -2.4501      2.00000
    259      -2.4429      2.00000
    260      -2.4022      2.00000
    261      -2.3935      2.00000
    262      -2.3843      2.00000
    263      -2.3554      2.00000
    264      -2.3324      2.00000
    265      -2.2921      2.00000
    266      -2.2764      2.00000
    267      -2.2429      2.00000
    268      -2.2298      2.00000
    269      -2.2109      2.00000
    270      -2.1802      2.00000
    271      -2.1506      2.00000
    272      -2.1269      2.00000
    273      -2.0986      2.00000
    274      -2.0636      2.00000
    275      -1.9987      2.00000
    276      -1.9795      2.00000
    277      -1.9316      2.00000
    278      -1.6651      2.00000
    279      -1.2199      2.00000
    280      -1.1429      2.00000
    281      -1.0387      2.00000
    282      -1.0385      2.00000
    283      -0.9794      2.00000
    284      -0.9495      2.00000
    285      -0.9298      2.00000
    286      -0.8706      2.00000
    287      -0.8473      2.00000
    288      -0.8146      2.00000
    289      -0.7859      2.00000
    290      -0.7768      2.00000
    291      -0.7552      2.00000
    292      -0.7273      2.00000
    293      -0.7183      2.00000
    294      -0.7118      2.00000
    295      -0.7004      2.00000
    296      -0.6847      2.00000
    297      -0.6644      2.00000
    298      -0.6260      2.00000
    299      -0.6193      2.00000
    300      -0.6140      2.00000
    301      -0.5931      2.00000
    302      -0.5671      2.00000
    303      -0.5512      2.00000
    304      -0.5266      2.00000
    305      -0.5153      2.00000
    306      -0.4942      2.00000
    307      -0.4572      2.00000
    308      -0.4479      2.00000
    309      -0.4388      2.00000
    310      -0.4169      2.00000
    311      -0.3883      2.00000
    312      -0.3793      2.00000
    313      -0.3614      2.00000
    314      -0.3527      2.00000
    315      -0.3491      2.00000
    316      -0.3158      2.00000
    317      -0.3097      2.00000
    318      -0.3040      2.00000
    319      -0.2864      2.00000
    320      -0.2836      2.00000
    321      -0.2651      2.00000
    322      -0.2407      2.00000
    323      -0.2311      2.00000
    324      -0.2147      2.00000
    325      -0.2080      2.00000
    326      -0.1838      2.00000
    327      -0.1802      2.00000
    328      -0.1540      2.00000
    329      -0.1407      2.00000
    330      -0.1325      2.00000
    331      -0.1145      2.00000
    332      -0.1040      2.00000
    333      -0.0938      2.00000
    334      -0.0646      2.00000
    335      -0.0339      2.00000
    336      -0.0088      2.00000
    337       0.0054      2.00000
    338       0.0161      2.00000
    339       0.0535      2.00000
    340       0.0593      2.00000
    341       0.0713      2.00000
    342       0.0884      2.00000
    343       0.1065      2.00000
    344       0.1335      2.00000
    345       0.1567      2.00000
    346       0.1822      2.00000
    347       0.2074      2.00000
    348       0.2118      2.00000
    349       0.2288      2.00000
    350       0.2465      2.00000
    351       0.2615      2.00000
    352       0.2865      2.00000
    353       0.2960      2.00000
    354       0.3328      2.00000
    355       0.3390      2.00000
    356       0.3769      2.00000
    357       0.4082      2.00000
    358       0.4124      2.00000
    359       0.4427      2.00000
    360       0.4720      2.00000
    361       0.4896      2.00000
    362       0.5206      2.00000
    363       0.5454      2.00000
    364       0.5631      2.00000
    365       0.6344      2.00000
    366       0.6699      2.00000
    367       0.6940      2.00000
    368       0.7154      2.00000
    369       0.7403      2.00000
    370       0.8689      2.00000
    371       0.8954      2.00000
    372       0.9173      2.00000
    373       0.9608      2.00000
    374       1.0009      2.00000
    375       1.0160      2.00000
    376       1.0358      2.00000
    377       1.0684      2.00000
    378       1.0743      2.00000
    379       1.0896      2.00000
    380       1.1157      2.00000
    381       1.1396      2.00000
    382       1.1561      2.00000
    383       1.1951      2.00000
    384       1.1998      2.00000
    385       1.2126      2.00000
    386       1.2233      2.00000
    387       1.2409      2.00000
    388       1.2424      2.00000
    389       1.2664      2.00000
    390       1.2796      2.00000
    391       1.2837      2.00000
    392       1.3117      2.00000
    393       1.3160      2.00000
    394       1.3316      2.00000
    395       1.3533      2.00000
    396       1.3796      2.00000
    397       1.3961      2.00000
    398       1.4005      2.00000
    399       1.4068      2.00000
    400       1.4186      2.00000
    401       1.4358      2.00000
    402       1.4429      2.00000
    403       1.4542      2.00000
    404       1.4737      2.00000
    405       1.4825      2.00000
    406       1.4887      2.00000
    407       1.5089      2.00000
    408       1.5160      2.00000
    409       1.5474      2.00000
    410       1.5574      2.00000
    411       1.5789      2.00000
    412       1.5842      2.00000
    413       1.6002      2.00000
    414       1.6085      2.00000
    415       1.6242      2.00000
    416       1.6506      2.00000
    417       1.6546      2.00000
    418       1.6807      2.00000
    419       1.7066      2.00000
    420       1.7152      2.00000
    421       1.7241      2.00000
    422       1.7562      2.00000
    423       1.7697      2.00000
    424       1.7771      2.00000
    425       1.7992      2.00000
    426       1.8253      2.00000
    427       1.8771      2.00000
    428       1.8889      2.00000
    429       1.9229      2.00000
    430       1.9562      2.00000
    431       1.9876      2.00000
    432       2.0289      2.00000
    433       6.9361      0.00000
    434       7.8546      0.00000
    435       7.8798      0.00000
    436       8.0410      0.00000
    437       8.0935      0.00000
    438       8.1751      0.00000
    439       8.2530      0.00000
    440       8.3413      0.00000
    441       8.4065      0.00000
    442       8.4733      0.00000
    443       8.4883      0.00000
    444       8.5076      0.00000
    445       8.5336      0.00000
    446       8.5669      0.00000
    447       8.6097      0.00000
    448       8.6185      0.00000
    449       8.6471      0.00000
    450       8.6616      0.00000
    451       8.6868      0.00000
    452       8.7265      0.00000
    453       8.7577      0.00000
    454       8.7942      0.00000
    455       8.8298      0.00000
    456       8.8434      0.00000
    457       8.8659      0.00000
    458       8.8803      0.00000
    459       8.8966      0.00000
    460       8.9370      0.00000
    461       8.9600      0.00000
    462       8.9797      0.00000
    463       9.0023      0.00000
    464       9.0054      0.00000
    465       9.0238      0.00000
    466       9.0404      0.00000
    467       9.0736      0.00000
    468       9.1000      0.00000
    469       9.1075      0.00000
    470       9.1352      0.00000
    471       9.1479      0.00000
    472       9.1579      0.00000
    473       9.1633      0.00000
    474       9.1992      0.00000
    475       9.2055      0.00000
    476       9.2246      0.00000
    477       9.2353      0.00000
    478       9.2541      0.00000
    479       9.2590      0.00000
    480       9.2707      0.00000
    481       9.2851      0.00000
    482       9.2932      0.00000
    483       9.3200      0.00000
    484       9.3330      0.00000
    485       9.3470      0.00000
    486       9.3582      0.00000
    487       9.3678      0.00000
    488       9.3879      0.00000
    489       9.3985      0.00000
    490       9.4181      0.00000
    491       9.4285      0.00000
    492       9.4421      0.00000
    493       9.4671      0.00000
    494       9.4753      0.00000
    495       9.4887      0.00000
    496       9.5005      0.00000
    497       9.5163      0.00000
    498       9.5417      0.00000
    499       9.5441      0.00000
    500       9.5673      0.00000
    501       9.5752      0.00000
    502       9.5879      0.00000
    503       9.5936      0.00000
    504       9.6112      0.00000
    505       9.6128      0.00000
    506       9.6247      0.00000
    507       9.6500      0.00000
    508       9.6608      0.00000
    509       9.6828      0.00000
    510       9.6967      0.00000
    511       9.7102      0.00000
    512       9.7164      0.00000
    513       9.7235      0.00000
    514       9.7525      0.00000
    515       9.7607      0.00000
    516       9.7779      0.00000
    517       9.7938      0.00000
    518       9.8163      0.00000
    519       9.8299      0.00000
    520       9.8514      0.00000
    521       9.8583      0.00000
    522       9.8748      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.029   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.029  -8.513   0.025   0.020  10.234  -0.034  -0.027
 -0.065   0.083   0.025  -8.591  -0.053  -0.034  10.337   0.071
 -0.044   0.055   0.020  -0.053  -8.545  -0.027   0.071  10.276
 -0.029   0.037  10.234  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.276   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.037   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.036  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.036   2.377   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16911.03153-16806.17884-15820.40727    39.15568   -13.26277   -36.30263
  Hartree  5579.33656  5617.09049  6122.11640    12.77994     3.99448   -13.98980
  E(xc)   -4053.66719 -4053.13639 -4048.91148     0.19250    -0.20609    -0.07290
  Local   -1943.68888 -2063.52214 -3509.65824   -40.00915    -1.82658    44.02511
  n-local -2183.93366 -2183.06625 -2198.94570     1.39208     0.70585    -0.63805
  augment  1164.18807  1162.56277  1165.85891    -0.97667     0.62617     0.52059
  Kinetic 15136.64486 15111.41504 15075.79957   -16.38622     9.38347     5.97099
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.24829   -50.93183   -50.24432    -3.85184    -0.58548    -0.48668
  in kB     -47.18070   -49.80486   -49.13257    -3.76661    -0.57252    -0.47591
  external pressure =      -48.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.407E+01 0.962E+02   -.113E+03 0.538E+01 -.123E+03   0.178E+02 -.945E+01 0.266E+02   0.512E-04 0.715E-04 0.829E-04
   0.108E+03 0.830E+00 0.108E+03   -.128E+03 0.647E+01 -.134E+03   0.205E+02 -.732E+01 0.264E+02   -.246E-03 -.113E-03 -.470E-03
   0.107E+03 0.185E+00 0.924E+02   -.125E+03 0.968E+01 -.118E+03   0.176E+02 -.985E+01 0.256E+02   0.574E-03 0.508E-06 0.459E-03
   -.910E+02 -.231E+01 -.997E+02   0.107E+03 -.900E+01 0.127E+03   -.162E+02 0.113E+02 -.269E+02   0.250E-04 0.506E-04 -.328E-03
   -.107E+03 -.674E+01 -.106E+03   0.125E+03 -.276E+01 0.133E+03   -.185E+02 0.946E+01 -.277E+02   -.577E-03 0.861E-04 -.436E-03
   -.885E+02 -.210E+01 -.105E+03   0.105E+03 -.854E+01 0.133E+03   -.166E+02 0.106E+02 -.276E+02   -.153E-03 0.457E-04 -.165E-03
   -.502E+02 0.791E+02 0.964E+02   0.512E+02 -.990E+02 -.123E+03   -.941E+00 0.199E+02 0.266E+02   -.952E-04 -.145E-06 0.112E-03
   -.625E+02 0.883E+02 0.107E+03   0.667E+02 -.110E+03 -.134E+03   -.412E+01 0.212E+02 0.268E+02   0.266E-04 0.127E-03 0.748E-06
   -.561E+02 0.906E+02 0.877E+02   0.567E+02 -.111E+03 -.113E+03   -.636E+00 0.203E+02 0.252E+02   -.348E-03 0.359E-03 0.873E-04
   0.479E+02 -.747E+02 -.922E+02   -.463E+02 0.942E+02 0.119E+03   -.164E+01 -.194E+02 -.264E+02   -.469E-04 0.459E-04 -.213E-03
   0.651E+02 -.844E+02 -.106E+03   -.671E+02 0.105E+03 0.134E+03   0.203E+01 -.203E+02 -.276E+02   0.300E-03 -.583E-03 -.464E-03
   0.449E+02 -.757E+02 -.105E+03   -.442E+02 0.955E+02 0.132E+03   -.786E+00 -.198E+02 -.274E+02   0.267E-04 -.140E-03 -.173E-03
   -.421E+02 -.822E+02 0.965E+02   0.588E+02 0.923E+02 -.123E+03   -.168E+02 -.101E+02 0.268E+02   0.320E-04 -.779E-04 0.886E-04
   -.483E+02 -.877E+02 0.106E+03   0.662E+02 0.984E+02 -.134E+03   -.180E+02 -.108E+02 0.273E+02   0.134E-03 0.984E-04 -.237E-03
   -.466E+02 -.897E+02 0.960E+02   0.637E+02 0.998E+02 -.122E+03   -.171E+02 -.101E+02 0.260E+02   -.215E-03 -.498E-03 0.334E-03
   0.415E+02 0.777E+02 -.103E+03   -.587E+02 -.850E+02 0.130E+03   0.172E+02 0.725E+01 -.272E+02   -.157E-03 -.108E-03 -.177E-03
   0.454E+02 0.902E+02 -.985E+02   -.629E+02 -.100E+03 0.126E+03   0.174E+02 0.977E+01 -.275E+02   0.105E-03 0.534E-03 -.424E-03
   0.414E+02 0.769E+02 -.106E+03   -.588E+02 -.859E+02 0.134E+03   0.174E+02 0.898E+01 -.278E+02   0.139E-03 0.956E-04 -.168E-03
   -.917E+02 -.641E+01 0.973E+02   0.109E+03 -.247E+01 -.125E+03   -.175E+02 0.888E+01 0.272E+02   0.127E-04 -.741E-04 0.210E-03
   -.894E+02 -.788E+01 0.107E+03   0.105E+03 -.265E+01 -.136E+03   -.157E+02 0.105E+02 0.289E+02   -.285E-03 0.342E-03 0.864E-03
   -.934E+02 -.281E+01 0.969E+02   0.111E+03 -.674E+01 -.123E+03   -.172E+02 0.954E+01 0.263E+02   -.138E-03 -.122E-03 -.213E-03
   0.851E+02 -.114E+01 -.106E+03   -.101E+03 0.119E+02 0.134E+03   0.160E+02 -.107E+02 -.273E+02   0.347E-04 -.136E-03 0.134E-03
   0.924E+02 -.958E+01 -.853E+02   -.107E+03 0.208E+02 0.112E+03   0.150E+02 -.112E+02 -.271E+02   -.218E-04 0.150E-03 0.274E-03
   0.859E+02 0.306E+01 -.106E+03   -.102E+03 0.729E+01 0.134E+03   0.163E+02 -.103E+02 -.282E+02   0.163E-03 0.610E-05 -.715E-04
   0.540E+02 -.794E+02 0.967E+02   -.547E+02 0.995E+02 -.124E+03   0.659E+00 -.202E+02 0.271E+02   0.544E-04 0.911E-04 0.177E-03
   0.562E+02 -.739E+02 0.105E+03   -.549E+02 0.932E+02 -.133E+03   -.137E+01 -.191E+02 0.282E+02   -.243E-03 -.538E-03 0.405E-03
   0.505E+02 -.797E+02 0.972E+02   -.506E+02 0.994E+02 -.124E+03   0.134E+00 -.196E+02 0.265E+02   0.172E-03 -.458E-04 -.212E-03
   -.437E+02 0.749E+02 -.106E+03   0.422E+02 -.943E+02 0.133E+03   0.146E+01 0.193E+02 -.273E+02   0.847E-04 0.466E-04 0.169E-03
   -.432E+02 0.812E+02 -.794E+02   0.407E+02 -.100E+03 0.106E+03   0.243E+01 0.189E+02 -.263E+02   -.313E-03 -.461E-04 0.504E-03
   -.461E+02 0.748E+02 -.106E+03   0.450E+02 -.944E+02 0.135E+03   0.105E+01 0.196E+02 -.283E+02   -.114E-03 0.139E-03 -.178E-03
   0.413E+02 0.862E+02 0.966E+02   -.580E+02 -.984E+02 -.123E+03   0.167E+02 0.122E+02 0.268E+02   -.117E-03 -.198E-04 0.160E-03
   0.463E+02 0.850E+02 0.105E+03   -.637E+02 -.948E+02 -.131E+03   0.172E+02 0.955E+01 0.266E+02   0.407E-04 0.160E-03 0.365E-03
   0.450E+02 0.833E+02 0.953E+02   -.621E+02 -.935E+02 -.121E+03   0.170E+02 0.102E+02 0.261E+02   -.248E-04 0.167E-03 -.213E-03
   -.444E+02 -.749E+02 -.105E+03   0.621E+02 0.838E+02 0.133E+03   -.177E+02 -.889E+01 -.270E+02   -.118E-03 0.499E-04 0.137E-03
   -.513E+02 -.539E+02 -.877E+02   0.680E+02 0.612E+02 0.113E+03   -.167E+02 -.742E+01 -.258E+02   0.867E-03 0.155E-03 0.120E-02
   -.425E+02 -.786E+02 -.104E+03   0.600E+02 0.878E+02 0.133E+03   -.175E+02 -.922E+01 -.281E+02   -.607E-04 -.127E-03 -.565E-04
   -.653E+02 -.234E+02 -.528E+01   0.910E+02 0.424E+02 0.560E+01   -.257E+02 -.191E+02 -.314E+00   0.704E-04 0.115E-03 0.375E-03
   -.680E+02 -.250E+02 0.810E+01   0.933E+02 0.453E+02 -.761E+01   -.252E+02 -.203E+02 -.466E+00   -.607E-04 -.107E-04 -.190E-03
   -.635E+02 -.228E+02 -.587E+01   0.892E+02 0.417E+02 0.648E+01   -.257E+02 -.190E+02 -.599E+00   0.424E-03 0.594E-03 -.306E-05
   0.647E+02 0.241E+02 -.132E+01   -.907E+02 -.429E+02 0.114E+01   0.260E+02 0.188E+02 0.180E+00   0.152E-03 0.128E-03 0.512E-04
   0.706E+02 0.238E+02 0.810E+01   -.957E+02 -.438E+02 -.908E+01   0.253E+02 0.201E+02 0.101E+01   -.567E-03 -.795E-03 -.351E-03
   0.630E+02 0.240E+02 -.192E+01   -.887E+02 -.432E+02 0.199E+01   0.257E+02 0.192E+02 -.732E-01   -.107E-03 -.109E-03 -.856E-04
   0.520E+02 -.414E+02 -.512E+01   -.814E+02 0.541E+02 0.523E+01   0.294E+02 -.128E+02 -.107E+00   -.139E-03 0.305E-04 0.372E-03
   0.585E+02 -.329E+02 0.734E+01   -.886E+02 0.453E+02 -.756E+01   0.300E+02 -.125E+02 0.248E+00   0.964E-04 -.114E-03 -.308E-03
   0.504E+02 -.449E+02 -.395E+01   -.796E+02 0.577E+02 0.454E+01   0.292E+02 -.128E+02 -.603E+00   -.735E-03 0.641E-04 0.769E-04
   -.527E+02 0.488E+02 -.254E+01   0.819E+02 -.616E+02 0.240E+01   -.292E+02 0.128E+02 0.135E+00   -.166E-03 0.101E-05 -.200E-04
   -.528E+02 0.343E+02 0.834E+01   0.834E+02 -.456E+02 -.905E+01   -.307E+02 0.113E+02 0.735E+00   0.392E-03 0.181E-03 -.116E-03
   -.526E+02 0.433E+02 -.240E+01   0.820E+02 -.560E+02 0.241E+01   -.295E+02 0.127E+02 -.915E-02   0.158E-03 -.242E-04 -.760E-04
   0.113E+02 0.658E+02 -.896E+00   -.761E+01 -.976E+02 0.631E+00   -.371E+01 0.318E+02 0.266E+00   0.595E-04 -.114E-03 0.372E-03
   -.691E+01 0.633E+02 0.151E+02   0.123E+02 -.950E+02 -.153E+02   -.536E+01 0.317E+02 0.206E+00   -.335E-04 -.141E-03 -.363E-03
   0.117E+02 0.669E+02 -.455E+01   -.797E+01 -.985E+02 0.484E+01   -.372E+01 0.317E+02 -.296E+00   0.348E-03 -.718E-03 0.813E-04
   -.915E+01 -.692E+02 -.106E+02   0.563E+01 0.101E+03 0.112E+02   0.352E+01 -.319E+02 -.576E+00   0.355E-04 -.223E-03 0.240E-04
   -.479E+01 -.660E+02 0.245E+01   -.341E+00 0.974E+02 -.249E+01   0.519E+01 -.316E+02 0.374E-01   -.198E-03 0.134E-02 -.126E-03
   -.104E+02 -.667E+02 -.422E+01   0.659E+01 0.986E+02 0.457E+01   0.380E+01 -.319E+02 -.353E+00   -.868E-04 0.121E-03 -.837E-04
   -.859E+02 0.127E+02 -.256E+00   0.114E+03 0.211E+01 -.747E+00   -.285E+02 -.148E+02 0.101E+01   -.174E-04 -.126E-04 0.190E-03
   -.856E+02 0.674E+01 0.321E+02   0.114E+03 0.844E+01 -.357E+02   -.281E+02 -.152E+02 0.363E+01   0.420E-03 0.201E-03 -.119E-03
   -.863E+02 0.115E+02 -.847E+00   0.115E+03 0.340E+01 0.147E+00   -.285E+02 -.149E+02 0.691E+00   0.158E-03 0.165E-03 -.635E-04
   0.850E+02 -.170E+02 -.181E+01   -.113E+03 0.230E+01 0.870E+00   0.285E+02 0.147E+02 0.959E+00   0.621E-04 -.349E-04 -.272E-04
   0.653E+02 0.270E+01 -.965E+01   -.913E+02 -.191E+02 0.115E+02   0.262E+02 0.164E+02 -.178E+01   -.393E-04 -.260E-03 0.149E-03
   0.857E+02 -.138E+02 -.263E-01   -.114E+03 -.990E+00 -.500E+00   0.284E+02 0.148E+02 0.540E+00   0.354E-05 -.661E-04 -.232E-03
   0.325E+02 -.802E+02 0.128E+01   -.595E+02 0.974E+02 -.243E+01   0.270E+02 -.172E+02 0.115E+01   0.644E-06 -.154E-04 0.190E-03
   0.389E+02 -.730E+02 0.169E+02   -.663E+02 0.896E+02 -.193E+02   0.274E+02 -.165E+02 0.237E+01   -.126E-03 0.855E-04 0.716E-04
   0.330E+02 -.813E+02 0.162E+01   -.601E+02 0.987E+02 -.265E+01   0.271E+02 -.173E+02 0.104E+01   -.108E-03 -.922E-04 -.671E-04
   -.330E+02 0.854E+02 -.116E+01   0.602E+02 -.103E+03 0.240E+00   -.272E+02 0.176E+02 0.943E+00   0.496E-04 0.717E-04 0.274E-05
   -.445E+02 0.597E+02 -.295E+01   0.721E+02 -.742E+02 0.442E+01   -.275E+02 0.146E+02 -.145E+01   0.274E-03 -.169E-03 0.593E-04
   -.310E+02 0.811E+02 -.293E+01   0.581E+02 -.984E+02 0.274E+01   -.270E+02 0.172E+02 0.204E+00   0.733E-04 0.600E-04 -.228E-03
   0.551E+02 0.680E+02 -.491E+01   -.566E+02 -.100E+03 0.452E+01   0.149E+01 0.321E+02 0.406E+00   0.674E-05 0.131E-04 0.175E-03
   0.562E+02 0.737E+02 0.386E+01   -.575E+02 -.106E+03 -.339E+01   0.111E+01 0.320E+02 -.509E+00   0.159E-03 0.452E-03 -.800E-05
   0.539E+02 0.684E+02 -.141E+01   -.554E+02 -.101E+03 0.124E+01   0.144E+01 0.321E+02 0.164E+00   0.828E-04 -.300E-04 0.230E-04
   -.540E+02 -.665E+02 0.918E+01   0.555E+02 0.984E+02 -.116E+02   -.142E+01 -.319E+02 0.248E+01   -.950E-04 0.101E-03 -.527E-04
   -.400E+02 -.568E+02 0.806E+01   0.397E+02 0.882E+02 -.854E+01   0.132E+00 -.316E+02 0.456E+00   -.127E-03 -.683E-04 0.975E-04
   -.546E+02 -.679E+02 0.105E+01   0.560E+02 0.999E+02 -.187E+01   -.140E+01 -.320E+02 0.825E+00   -.556E-04 0.450E-04 -.232E-03
   -.214E+00 0.237E+00 0.265E+02   0.232E+00 -.219E-01 -.593E+02   -.174E-01 -.216E+00 0.328E+02   0.650E-06 -.210E-05 0.181E-03
   -.383E+02 -.773E+02 0.169E+02   0.492E+02 0.105E+03 -.282E+02   -.108E+02 -.274E+02 0.110E+02   0.158E-03 0.520E-04 -.278E-03
   0.763E-01 0.392E+00 0.399E+02   -.231E+00 -.402E+00 -.726E+02   0.156E+00 0.143E-01 0.326E+02   -.280E-04 0.221E-04 0.119E-03
   0.475E+00 -.118E+01 0.164E+02   -.402E+00 0.208E+01 -.492E+02   -.770E-01 -.906E+00 0.328E+02   0.216E-04 0.152E-05 -.947E-04
   0.108E+02 0.216E+02 -.379E+01   -.297E+02 -.551E+02 -.821E+01   0.189E+02 0.335E+02 0.119E+02   0.210E-05 0.142E-03 -.179E-03
   -.399E-01 0.405E+00 0.305E+02   -.922E-02 -.388E+00 -.633E+02   0.488E-01 -.179E-01 0.328E+02   0.567E-05 -.710E-05 -.260E-03
   0.106E+03 0.450E+02 -.446E+01   -.104E+03 -.458E+02 0.448E+01   -.193E+01 0.821E+00 -.114E-01   -.164E-04 -.468E-04 0.832E-03
   0.114E+03 0.746E+02 0.104E+02   -.111E+03 -.743E+02 -.108E+02   -.272E+01 -.572E+00 0.382E+00   -.431E-03 -.377E-03 -.546E-03
   0.109E+03 0.512E+02 0.141E+02   -.107E+03 -.519E+02 -.133E+02   -.194E+01 0.705E+00 -.811E+00   -.415E-05 0.427E-03 0.342E-03
   -.110E+03 -.480E+02 -.988E+01   0.108E+03 0.488E+02 0.951E+01   0.197E+01 -.818E+00 0.398E+00   -.206E-04 0.370E-03 0.102E-03
   -.113E+03 -.548E+02 0.441E-01   0.110E+03 0.535E+02 0.237E+00   0.283E+01 0.108E+01 -.265E+00   0.329E-03 -.878E-03 -.127E-02
   -.109E+03 -.491E+02 0.690E+01   0.107E+03 0.498E+02 -.643E+01   0.197E+01 -.740E+00 -.478E+00   -.443E-04 -.149E-03 -.168E-04
   -.954E+02 0.700E+02 -.257E+01   0.950E+02 -.679E+02 0.258E+01   0.325E+00 -.213E+01 -.200E-01   0.278E-04 -.218E-04 0.853E-03
   -.898E+02 0.439E+02 0.238E+02   0.901E+02 -.422E+02 -.241E+02   -.271E+00 -.168E+01 0.286E+00   0.131E-03 0.359E-03 -.745E-03
   -.973E+02 0.709E+02 0.130E+02   0.971E+02 -.688E+02 -.122E+02   0.217E+00 -.203E+01 -.778E+00   -.454E-03 -.689E-04 0.284E-03
   0.904E+02 -.760E+02 -.116E+02   -.903E+02 0.739E+02 0.112E+02   -.164E+00 0.212E+01 0.415E+00   -.269E-03 -.156E-03 0.173E-03
   0.134E+03 -.809E+02 0.727E+01   -.130E+03 0.784E+02 -.702E+01   -.387E+01 0.257E+01 -.260E+00   0.444E-03 0.198E-03 -.563E-03
   0.955E+02 -.692E+02 0.561E+01   -.952E+02 0.671E+02 -.514E+01   -.315E+00 0.207E+01 -.475E+00   0.159E-03 0.577E-04 0.137E-05
   -.111E+02 -.118E+03 -.159E+01   0.951E+01 0.117E+03 0.166E+01   0.162E+01 0.135E+01 -.709E-01   -.141E-04 0.570E-04 0.834E-03
   0.226E+02 -.106E+03 0.198E+02   -.233E+02 0.105E+03 -.202E+02   0.543E+00 0.122E+01 0.402E+00   -.455E-03 -.169E-03 -.441E-03
   -.962E+01 -.120E+03 0.134E+02   0.799E+01 0.118E+03 -.126E+02   0.162E+01 0.125E+01 -.750E+00   0.333E-03 -.279E-03 0.424E-03
   0.130E+02 0.115E+03 -.180E+02   -.112E+02 -.114E+03 0.174E+02   -.174E+01 -.124E+01 0.625E+00   0.312E-03 -.169E-03 0.556E-04
   -.216E+02 0.137E+03 0.738E+01   0.207E+02 -.133E+03 -.728E+01   0.595E+00 -.402E+01 -.902E-01   -.757E-03 0.469E-03 -.688E-03
   0.124E+02 0.118E+03 0.613E+01   -.108E+02 -.117E+03 -.562E+01   -.165E+01 -.131E+01 -.505E+00   -.778E-04 0.832E-04 0.201E-04
   0.889E+00 0.135E+01 -.608E+02   -.594E+00 -.142E+01 0.603E+02   -.299E+00 0.574E-01 0.542E+00   -.133E-03 -.396E-04 -.661E-03
   -.632E+01 0.523E+01 -.466E+02   0.615E+01 -.525E+01 0.473E+02   0.190E+00 -.151E-01 -.678E+00   -.778E-04 -.787E-04 0.322E-03
   0.130E+01 0.136E+01 -.560E+02   -.126E+01 -.134E+01 0.563E+02   -.498E-01 -.243E-01 -.305E+00   0.141E-04 0.348E-04 0.379E-03
   0.201E+01 0.144E+02 0.418E+02   -.191E+01 -.141E+02 -.424E+02   -.120E+00 -.238E+00 0.641E+00   0.249E-03 -.347E-04 -.374E-03
   0.152E+01 -.357E+01 0.588E+02   -.172E+01 0.356E+01 -.582E+02   0.183E+00 0.142E-01 -.595E+00   0.443E-03 -.145E-03 -.747E-03
   -.339E+00 -.841E-01 0.483E+02   0.366E+00 0.820E-01 -.483E+02   -.270E-01 0.420E-02 -.148E-01   -.317E-04 -.162E-04 0.242E-03
   0.501E+01 0.157E+01 -.675E+02   -.488E+01 -.156E+01 0.674E+02   -.134E+00 -.122E-01 0.195E+00   0.167E-04 -.334E-04 0.443E-03
   0.557E+01 -.116E+02 -.379E+02   -.577E+01 0.115E+02 0.377E+02   0.169E+00 0.197E+00 0.254E+00   0.766E-03 0.294E-03 0.101E-02
   0.318E+00 0.200E+01 -.428E+02   -.328E+00 -.197E+01 0.437E+02   0.967E-02 -.240E-01 -.908E+00   -.140E-04 -.281E-04 -.185E-03
   -.561E+01 0.195E+01 0.395E+02   0.559E+01 -.197E+01 -.399E+02   0.204E-01 0.169E-01 0.469E+00   0.265E-04 0.344E-04 0.599E-03
   -.121E+02 0.202E+02 0.565E+02   0.120E+02 -.199E+02 -.573E+02   0.830E-01 -.282E+00 0.836E+00   -.264E-03 -.372E-03 0.447E-03
   -.116E+01 -.208E+01 0.602E+02   0.113E+01 0.207E+01 -.596E+02   0.259E-01 0.227E-01 -.601E+00   0.991E-05 0.452E-04 -.659E-03
   0.102E+02 0.409E+02 -.192E+01   -.112E+02 -.402E+02 0.205E+01   0.101E+01 -.798E+00 -.182E+00   0.339E-04 -.623E-04 0.104E-03
   0.872E+01 0.289E+02 0.155E+02   -.976E+01 -.283E+02 -.155E+02   0.113E+01 -.578E+00 -.292E-01   0.131E-04 0.349E-04 -.129E-03
   0.988E+01 0.409E+02 -.250E+01   -.108E+02 -.401E+02 0.320E+01   0.106E+01 -.906E+00 -.637E+00   0.309E-03 -.168E-03 0.125E-03
   -.791E+01 -.440E+02 -.312E+01   0.898E+01 0.431E+02 0.316E+01   -.105E+01 0.826E+00 -.205E-01   0.342E-04 -.998E-04 -.517E-04
   -.187E+02 -.458E+02 -.107E+01   0.206E+02 0.447E+02 0.797E+00   -.199E+01 0.147E+01 0.253E+00   -.213E-03 0.324E-03 0.922E-04
   -.935E+01 -.421E+02 -.618E+00   0.104E+02 0.413E+02 0.997E+00   -.106E+01 0.787E+00 -.416E+00   -.977E-04 0.124E-04 -.222E-03
   -.408E+02 -.130E+02 -.149E+01   0.407E+02 0.117E+02 0.162E+01   0.204E+00 0.132E+01 -.166E+00   0.271E-04 0.441E-04 0.130E-03
   -.388E+02 -.588E+01 0.122E+02   0.387E+02 0.474E+01 -.124E+02   -.143E-01 0.120E+01 0.379E+00   -.121E-03 -.110E-04 0.141E-03
   -.410E+02 -.120E+02 -.242E+01   0.407E+02 0.108E+02 0.314E+01   0.298E+00 0.134E+01 -.692E+00   0.494E-05 0.233E-03 -.413E-04
   0.432E+02 0.137E+02 -.160E+00   -.430E+02 -.125E+02 0.172E+00   -.265E+00 -.116E+01 0.130E-01   0.653E-04 0.106E-03 -.783E-05
   0.495E+02 0.954E+01 0.114E+01   -.494E+02 -.754E+01 -.120E+01   -.189E+00 -.224E+01 -.368E-01   -.775E-04 -.487E-03 -.918E-04
   0.414E+02 0.124E+02 -.127E+01   -.413E+02 -.112E+02 0.161E+01   -.152E+00 -.130E+01 -.372E+00   0.236E-04 -.731E-04 -.222E-03
   0.317E+02 -.280E+02 -.328E+01   -.306E+02 0.285E+02 0.342E+01   -.120E+01 -.476E+00 -.183E+00   -.653E-04 0.108E-04 0.107E-03
   0.256E+02 -.226E+02 0.744E+01   -.250E+02 0.230E+02 -.815E+01   -.537E+00 -.387E+00 0.861E+00   0.332E-03 0.140E-03 0.199E-03
   0.312E+02 -.312E+02 -.133E+01   -.299E+02 0.316E+02 0.188E+01   -.137E+01 -.424E+00 -.495E+00   -.253E-03 -.112E-03 0.114E-03
   -.307E+02 0.306E+02 -.861E+00   0.295E+02 -.311E+02 0.753E+00   0.118E+01 0.521E+00 0.127E+00   -.158E-03 -.133E-06 -.397E-04
   -.262E+02 0.286E+02 0.671E+01   0.253E+02 -.298E+02 -.620E+01   0.103E+01 0.112E+01 -.527E+00   0.919E-04 0.170E-03 -.681E-05
   -.318E+02 0.294E+02 -.110E+01   0.306E+02 -.299E+02 0.156E+01   0.123E+01 0.516E+00 -.487E+00   0.723E-04 0.674E-04 -.218E-03
   0.431E+00 0.983E+00 -.789E+02   -.468E+00 -.119E+01 0.867E+02   0.238E-01 0.193E+00 -.784E+01   0.730E-05 -.105E-05 -.626E-04
   -.871E+01 -.136E+02 -.743E+02   0.100E+02 0.159E+02 0.823E+02   -.114E+01 -.188E+01 -.792E+01   -.122E-04 0.187E-04 -.232E-05
   -.134E+00 0.408E-02 -.755E+02   0.146E+00 -.425E-02 0.833E+02   -.118E-01 -.173E-02 -.782E+01   0.958E-06 -.665E-06 0.361E-04
   0.141E-01 0.458E+00 -.753E+02   -.239E-01 -.504E+00 0.831E+02   0.808E-02 0.445E-01 -.783E+01   -.295E-06 0.381E-06 0.821E-04
   -.204E+02 -.337E+02 0.506E+02   0.227E+02 0.383E+02 -.562E+02   -.253E+01 -.472E+01 0.560E+01   -.795E-05 0.200E-04 -.732E-04
   -.202E+00 0.242E+00 -.748E+02   0.227E+00 -.264E+00 0.826E+02   -.197E-01 0.299E-01 -.783E+01   -.102E-05 -.759E-06 0.300E-04
   0.153E+02 0.329E+02 -.310E+02   -.176E+02 -.387E+02 0.343E+02   0.240E+01 0.622E+01 -.316E+01   0.253E-04 -.734E-04 -.211E-04
 -----------------------------------------------------------------------------------------------
   -.118E+01 -.583E+01 -.114E+03   -.263E-12 0.185E-12 -.441E-12   0.117E+01 0.583E+01 0.114E+03   0.325E-03 0.628E-03 0.105E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84420      0.70445      0.42439         0.006497      0.003027      0.015785
      2.64508      0.62548      7.41258         0.068490     -0.015752      0.008343
      2.82496      0.68537     14.24015        -0.041479      0.015676     -0.072461
      1.87828      7.54923      6.39671         0.012080      0.010258     -0.011758
      1.97610      7.57516     13.27199         0.207142     -0.037680      0.100974
      1.88575      7.55729     20.20630         0.021131     -0.003462      0.033536
      7.57561      2.12540      0.43598        -0.005514      0.003451      0.015283
      7.70913      2.05252      7.42287        -0.004989      0.030329     -0.041087
      7.54014      2.10816     14.25959        -0.022331     -0.032180     -0.021108
     -2.63049      6.11952      6.35830        -0.027581     -0.001001     -0.009159
     -2.83415      6.19233     13.24769        -0.048911      0.183527      0.125515
     -2.70158      6.14021     20.19539        -0.010459      0.018434      0.032172
      3.95497      5.47563      0.41942        -0.000651     -0.009545      0.017904
      3.98510      5.48860      7.33522        -0.043636     -0.100417      0.006077
      3.94223      5.44437     14.24525         0.025074     -0.002356     -0.081016
      0.84889      2.97378      6.42439         0.003308     -0.033598     -0.000374
      0.80648      2.77017     13.29131        -0.083246     -0.145650      0.125939
      0.83574      2.88842     20.20918        -0.011827     -0.013254      0.039668
      1.95160      7.63784      3.89543        -0.002327     -0.004332      0.006386
      1.82533      7.53525     10.77406         0.177900     -0.040128     -0.093442
      1.93512      7.59869     17.70609        -0.001310     -0.008447      0.004916
      2.93399      0.74828      2.92618        -0.018507      0.001042      0.029862
      2.93298      0.75600      9.89011         0.111485     -0.002530     -0.004669
      2.89297      0.71454     16.74277        -0.024553      0.004513     -0.006531
     -2.72308      6.16745      3.85875         0.005190      0.000990      0.012630
     -2.66631      6.12368     10.76233        -0.039477      0.112158     -0.042077
     -2.74234      6.15105     17.69416         0.005269      0.002680      0.003372
      7.46911      2.17133      2.93518         0.005759     -0.013763      0.026308
      7.40997      2.18348      9.89672        -0.082606      0.081669     -0.073279
      7.46100      2.15694     16.75777         0.004393     -0.024652      0.021079
      0.84881      2.74774      3.92256        -0.001373      0.003313      0.013391
      0.79069      2.73021     10.82472        -0.088451     -0.280683      0.032834
      0.82672      2.81095     17.70909        -0.008556      0.002640      0.013763
      3.97537      5.42269      2.92056         0.006669      0.017985      0.030239
      3.95284      5.48655      9.84440        -0.050101     -0.142496     -0.101442
      3.95716      5.40503     16.75043         0.014173      0.027396     -0.032009
     -0.82596      4.03941      1.68809        -0.010794     -0.009922      0.002490
     -0.83687      4.04320      8.65556         0.046702      0.011693      0.028938
     -0.84360      4.02071     15.49814        -0.045890     -0.052265      0.005953
      5.65028      4.26799      5.10927        -0.015672     -0.010284     -0.001234
      5.62539      4.23356     11.99720         0.186707      0.104338      0.031828
      5.63129      4.25124     18.94560         0.010617      0.014573     -0.003088
      1.72591      5.54953      1.68004         0.016219     -0.005385      0.001093
      1.72694      5.56604      8.57180        -0.073236      0.007979      0.032823
      1.71181      5.52872     15.50060         0.066453     -0.010542     -0.012399
      3.08009      2.76403      5.15838         0.015596     -0.013245     -0.005569
      3.06313      2.75126     12.03577        -0.107323     -0.010519      0.030625
      3.07085      2.75747     18.94220        -0.019646      0.004458      0.000519
     -0.84770      7.01423      1.65875        -0.004704      0.017681      0.001598
     -0.89283      7.01025      8.59972         0.034877     -0.033851      0.001455
     -0.87877      6.98606     15.47498        -0.020361      0.067044     -0.006575
      5.67226      1.31766      5.17341         0.001424      0.014937      0.003353
      5.62285      1.26806     12.05804         0.059086     -0.244402     -0.005213
      5.64471      1.29084     18.95794         0.005272     -0.018343      0.000849
      5.04197      1.05180      1.61434        -0.002036      0.001916      0.011712
      4.94338      1.06385      8.44279         0.082320     -0.044675     -0.022260
      5.01506      1.02466     15.43741        -0.028992     -0.010344     -0.009105
     -0.24110      7.28592      5.09622         0.003721     -0.000610      0.015353
     -0.22739      7.21099     12.13317         0.146040     -0.081989      0.024894
     -0.24399      7.25163     18.91673         0.007500      0.005025      0.014253
      6.16548      3.85322      1.61722        -0.000735     -0.002087      0.011005
      6.17528      3.80502      8.47592         0.016289      0.098744     -0.046664
      6.14973      3.84125     15.43659         0.006409     -0.000168      0.008943
     -1.34052      4.42796      5.05843         0.000753      0.006019      0.020772
     -1.37959      4.47488     12.11453         0.012474      0.146572      0.029531
     -1.36278      4.44316     18.92363        -0.008089      0.004037      0.013552
      3.16279      3.42281      1.64717         0.003187     -0.001374      0.015400
      3.17336      3.45422      8.59672        -0.134494     -0.142992     -0.043118
      3.14824      3.40181     15.47157         0.000063      0.010064     -0.003754
      1.63898      4.88609      5.02984        -0.006474     -0.013731      0.018426
      1.57655      4.81978     12.02974        -0.126677     -0.167038     -0.028737
      1.62558      4.87785     18.90511         0.001568     -0.008609      0.011906
      0.01462      0.01523      1.90700         0.000049     -0.000710      0.044082
      4.66327      8.07458      9.17354         0.100251      0.081283     -0.350789
      4.76798      8.27198     15.71821         0.001313      0.004404     -0.030935
      0.01897      0.00887      5.35151        -0.003235     -0.005291      0.036600
      9.50132     -0.03702     12.13983         0.031591      0.060523     -0.098429
      0.00664      0.00984     19.16943        -0.000311     -0.001060      0.039320
      1.20427      2.08733      1.66263        -0.000018      0.003633      0.004744
      1.17078      2.11149      8.58249        -0.154679     -0.274567      0.036559
      1.19568      2.07450     15.53725        -0.002895      0.004617      0.034167
      3.58833      6.22836      5.08158        -0.010307     -0.021065      0.020541
      3.50846      6.07555     12.04932        -0.030866     -0.159977      0.014848
      3.58286      6.20988     18.95363         0.000809     -0.005098     -0.006386
      7.17348      0.01734      1.65585        -0.002832     -0.002037      0.000119
      7.10961      0.01145      8.57661         0.075166      0.036439     -0.057789
      7.15114      0.00137     15.52512         0.009240     -0.004647      0.002552
      2.39370      0.01908      5.08047         0.009623     -0.000603      0.012184
      2.59462     -0.03492     12.03883         0.151780      0.054136     -0.005459
      2.39960      0.00849     18.95388         0.004195      0.000186     -0.002852
     -3.56964      6.21570      1.64317         0.003187     -0.002160      0.002405
     -3.41993      6.18886      8.51751        -0.143672      0.095834     -0.045963
      5.96910      6.20037     15.51600        -0.004107      0.012485     -0.000507
     -1.18166      2.06832      5.09818         0.003623      0.016094      0.006427
      8.15513      2.24374     12.05696        -0.233253      0.108639      0.012418
     -1.19063      2.08199     18.95991        -0.005033      0.001407      0.000783
      0.03154      5.52087      6.80895        -0.003676     -0.008674      0.026438
      0.01128      5.49136     13.82971         0.022528     -0.031685      0.031480
      0.01841      5.52235     20.68189        -0.000140     -0.000562     -0.000204
      4.76648      2.84789      6.79240        -0.014665      0.002351      0.007721
      4.75173      2.77378     13.77133        -0.016404      0.005190     -0.012712
      4.77465      2.78128     20.65733        -0.000248      0.002066     -0.006511
      4.80173      2.76285      3.37841        -0.001404     -0.000776      0.000946
      4.78596      2.71557     10.26755        -0.028439      0.046426     -0.013700
      4.78696      2.75669     17.24478        -0.000142     -0.001228     -0.001407
      0.00244      5.56289      3.35232         0.000413     -0.000371      0.000422
     -0.00126      5.56850     10.29069         0.001050      0.011473     -0.011517
     -0.00846      5.52480     17.23016        -0.002762      0.004699     -0.000460
      3.68811      0.27314      1.65580         0.012212     -0.030005     -0.045799
      3.60837      0.26460      8.57461         0.087659      0.013060      0.014472
      3.65916      0.24842     15.48135         0.109868     -0.101122      0.059134
      1.11834      8.05532      5.13801         0.023906     -0.022417      0.016646
      1.11874      8.00703     12.06363        -0.131035      0.297759     -0.023980
      1.10958      8.03187     18.95217        -0.036119      0.026071     -0.036251
      7.51595      3.06910      1.66923         0.014557      0.019913     -0.036868
      7.53312      3.04239      8.60037        -0.085257      0.058218      0.111929
      7.49619      3.05258     15.49710         0.032414      0.109708      0.035363
     -2.68351      5.22320      5.08952        -0.000439      0.038714      0.025244
     -2.74273      5.24315     12.03341        -0.113303     -0.235357     -0.097093
     -2.71539      5.22558     18.94511        -0.007360     -0.041700     -0.038038
      3.16981      4.98482      1.66869        -0.029906      0.007181     -0.040095
      3.17363      5.01554      8.56853         0.117486      0.000743      0.151552
      3.15769      4.96377     15.50100        -0.113684     -0.013770      0.058340
      1.63450      3.32636      5.12738        -0.047779     -0.014790      0.019249
      1.59711      3.25372     12.04973         0.084039     -0.050054     -0.014966
      1.62442      3.31564     18.94632         0.041600      0.017943     -0.031676
     -4.75986      8.25696      6.32974        -0.013416     -0.017838      0.015724
      0.10622      0.22365     13.07125         0.180728      0.374045      0.005027
      0.00815      0.00982     20.14933        -0.000428     -0.001919     -0.044637
      0.01365      0.00931      2.88630        -0.001727     -0.002397     -0.047595
      0.29662      0.60500     11.46600        -0.172590     -0.116668     -0.070520
      4.77079      8.26867     16.69829         0.005328      0.007886     -0.026685
      4.34239      7.23385      9.59098         0.112688      0.405550      0.077267
 -----------------------------------------------------------------------------------
    total drift:                               -0.003522      0.001813     -0.003813


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.01588406 eV

  energy  without entropy=     -941.01588406  energy(sigma->0) =     -941.01588406
 
 d Force = 0.5647501E-02[-0.142E-01, 0.255E-01]  d Energy = 0.5614306E-02 0.332E-04
 d Force =-0.4842354E+00[-0.594E+00,-0.374E+00]  d Ewald  =-0.4843462E+00 0.111E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.24829     -3.85184     -0.48668
     -3.85184    -50.93183     -0.58548
     -0.48668     -0.58548    -50.24432
  FORCES: max atom, RMS     0.427949    0.119876
  FORCE total and by dimension    1.382480    0.405550
  Stress total and by dimension   86.471225   50.931826
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.922E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1071
 eigenvalue spectrum of G is  5.7645  0.2783  0.2783


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.81 KBytes
  max/ min on nodes  :       5759.83       4782.75

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.49: real time   14.55


----------------------------------------- Iteration   11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.3160445E-01  (-0.4683960E+00)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8800389 magnetization 

 Broyden mixing:
  rms(total) = 0.76574E-01    rms(broyden)= 0.76447E-01
  rms(prec ) = 0.77530E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.62554349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78558235
  PAW double counting   =    101794.53500420  -101790.91224590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54301234
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.04748865 eV

  energy without entropy =     -941.04748865  energy(sigma->0) =     -941.04748865


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1253340E-01  (-0.1511174E-01)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8806986 magnetization 

 Broyden mixing:
  rms(total) = 0.25567E-01    rms(broyden)= 0.25507E-01
  rms(prec ) = 0.26812E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0696
  1.0696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.42759264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77188272
  PAW double counting   =    101787.18048083  -101783.56679024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.73072926
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.06002205 eV

  energy without entropy =     -941.06002205  energy(sigma->0) =     -941.06002205


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  5073
 total energy-change (2. order) : 0.1371018E-02  (-0.4840553E-03)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8797834 magnetization 

 Broyden mixing:
  rms(total) = 0.14342E-01    rms(broyden)= 0.14332E-01
  rms(prec ) = 0.15155E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5883
  1.0291  2.1475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.53220912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78127705
  PAW double counting   =    101782.27625979  -101778.66411351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.63259178
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05865103 eV

  energy without entropy =     -941.05865103  energy(sigma->0) =     -941.05865103


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4472
 total energy-change (2. order) : 0.3326855E-03  (-0.2734611E-03)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8785157 magnetization 

 Broyden mixing:
  rms(total) = 0.42636E-02    rms(broyden)= 0.42579E-02
  rms(prec ) = 0.45393E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3570
  2.1957  0.9376  0.9376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.56244617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78635598
  PAW double counting   =    101775.13528941  -101771.52153756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60870654
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05831835 eV

  energy without entropy =     -941.05831835  energy(sigma->0) =     -941.05831835


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  6774
 total energy-change (2. order) : 0.5690493E-04  (-0.1960685E-04)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8783937 magnetization 

 Broyden mixing:
  rms(total) = 0.22536E-02    rms(broyden)= 0.22526E-02
  rms(prec ) = 0.23930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4157
  2.3771  0.9769  1.1543  1.1543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.52092133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78346081
  PAW double counting   =    101774.11622415  -101770.50043267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.64931894
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05826144 eV

  energy without entropy =     -941.05826144  energy(sigma->0) =     -941.05826144


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.58

 eigenvalue-minimisations  :  6585
 total energy-change (2. order) :-0.1534063E-05  (-0.8246342E-05)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8784785 magnetization 

 Broyden mixing:
  rms(total) = 0.91246E-03    rms(broyden)= 0.91146E-03
  rms(prec ) = 0.98766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4687
  2.4860  1.5581  1.0481  1.1257  1.1257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.50690435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78243429
  PAW double counting   =    101772.95259479  -101769.33353441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66557982
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05826297 eV

  energy without entropy =     -941.05826297  energy(sigma->0) =     -941.05826297


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.51

 eigenvalue-minimisations  :  5933
 total energy-change (2. order) :-0.1541877E-05  (-0.2647657E-05)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8783980 magnetization 

 Broyden mixing:
  rms(total) = 0.39092E-03    rms(broyden)= 0.39069E-03
  rms(prec ) = 0.42839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4530
  2.7706  1.8976  1.0351  1.0351  0.9899  0.9899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.51261232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78297187
  PAW double counting   =    101772.68457712  -101769.06400489
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66192282
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05826452 eV

  energy without entropy =     -941.05826452  energy(sigma->0) =     -941.05826452


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   11(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3880
 total energy-change (2. order) :-0.7787748E-06  (-0.7777754E-06)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8783980 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.35567394
  -Hartree energ DENC   =    -17315.51265363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78305871
  PAW double counting   =    101772.59776960  -101768.97631195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.66285455
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.05826530 eV

  energy without entropy =     -941.05826530  energy(sigma->0) =     -941.05826530


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2479       2 -71.6167       3 -71.5943       4 -71.3244       5 -71.7665
       6 -71.2566       7 -71.2306       8 -71.5914       9 -71.6293      10 -71.3800
      11 -71.7034      12 -71.2598      13 -71.2502      14 -71.5351      15 -71.5916
      16 -71.3407      17 -71.7694      18 -71.2489      19 -71.3054      20 -71.7741
      21 -71.3335      22 -71.2305      23 -71.6501      24 -71.4482      25 -71.3401
      26 -71.7440      27 -71.3307      28 -71.2177      29 -71.6868      30 -71.4675
      31 -71.2989      32 -71.9033      33 -71.3397      34 -71.2277      35 -71.7244
      36 -71.4616      37 -71.4612      38 -71.8158      39 -71.7695      40 -71.5831
      41 -72.0314      42 -71.5234      43 -71.4678      44 -71.7584      45 -71.7714
      46 -71.5829      47 -71.9950      48 -71.5258      49 -71.4731      50 -71.8308
      51 -71.7483      52 -71.5546      53 -72.0955      54 -71.5223      55 -71.4430
      56 -71.8084      57 -71.7145      58 -71.5383      59 -72.1379      60 -71.5022
      61 -71.4304      62 -71.8129      63 -71.7334      64 -71.5455      65 -72.0505
      66 -71.5027      67 -71.4421      68 -71.7902      69 -71.7282      70 -71.5396
      71 -72.0946      72 -71.5019      73 -70.9144      74 -70.7164      75 -71.1780
      76 -71.0700      77 -74.8196      78 -70.9657      79 -44.3333      80 -44.9955
      81 -44.5461      82 -44.4338      83 -45.1015      84 -44.3810      85 -44.3253
      86 -44.5751      87 -44.5666      88 -44.4595      89 -45.0730      90 -44.3814
      91 -44.3155      92 -44.7210      93 -44.5700      94 -44.4611      95 -45.1064
      96 -44.3755      97 -44.8915      98 -44.9647      99 -44.6643     100 -44.7035
     101 -44.9713     102 -44.5619     103 -44.7087     104 -45.0890     105 -44.8171
     106 -44.5751     107 -45.0642     108 -44.7162     109 -86.2830     110 -86.6657
     111 -86.5647     112 -86.3665     113 -86.8586     114 -86.3388     115 -86.2737
     116 -86.6604     117 -86.5820     118 -86.3912     119 -86.8052     120 -86.3386
     121 -86.2828     122 -86.6424     123 -86.5712     124 -86.3798     125 -86.8651
     126 -86.3390     127 -35.7830     128 -38.4119     129 -35.6775     130 -35.6414
     131 -38.3305     132 -35.8583     133 -35.3958
 
 
 
 E-fermi :   2.2971     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2535      2.00000
      2     -36.2301      2.00000
      3     -36.2230      2.00000
      4     -36.1990      2.00000
      5     -36.1796      2.00000
      6     -36.0998      2.00000
      7     -36.0911      2.00000
      8     -36.0891      2.00000
      9     -35.9964      2.00000
     10     -35.9271      2.00000
     11     -35.8433      2.00000
     12     -35.8362      2.00000
     13     -35.8359      2.00000
     14     -35.8138      2.00000
     15     -35.7750      2.00000
     16     -35.7025      2.00000
     17     -35.6964      2.00000
     18     -35.6963      2.00000
     19     -35.6933      2.00000
     20     -35.6816      2.00000
     21     -35.6758      2.00000
     22     -35.5837      2.00000
     23     -35.5816      2.00000
     24     -35.5582      2.00000
     25     -35.5070      2.00000
     26     -35.5049      2.00000
     27     -35.5001      2.00000
     28     -35.4563      2.00000
     29     -35.4491      2.00000
     30     -35.4405      2.00000
     31     -19.5124      2.00000
     32     -18.6329      2.00000
     33     -18.5534      2.00000
     34     -18.5175      2.00000
     35     -18.3544      2.00000
     36     -18.3447      2.00000
     37     -18.2961      2.00000
     38     -18.2808      2.00000
     39     -18.2324      2.00000
     40     -18.2137      2.00000
     41     -18.1167      2.00000
     42     -18.0755      2.00000
     43     -18.0584      2.00000
     44     -18.0432      2.00000
     45     -18.0161      2.00000
     46     -18.0129      2.00000
     47     -17.9740      2.00000
     48     -17.8948      2.00000
     49     -17.8892      2.00000
     50     -17.6674      2.00000
     51     -17.6040      2.00000
     52     -17.5352      2.00000
     53     -17.4884      2.00000
     54     -17.4650      2.00000
     55     -17.4323      2.00000
     56     -17.3925      2.00000
     57     -17.3868      2.00000
     58     -17.3685      2.00000
     59     -17.3548      2.00000
     60     -17.3327      2.00000
     61     -17.3038      2.00000
     62     -17.2789      2.00000
     63     -17.2784      2.00000
     64     -17.2759      2.00000
     65     -17.2673      2.00000
     66     -17.2397      2.00000
     67     -17.2092      2.00000
     68     -17.1960      2.00000
     69     -17.1702      2.00000
     70     -17.1612      2.00000
     71     -17.1477      2.00000
     72     -17.1364      2.00000
     73     -17.1296      2.00000
     74     -17.1254      2.00000
     75     -17.0937      2.00000
     76     -17.0843      2.00000
     77     -17.0808      2.00000
     78     -17.0625      2.00000
     79     -17.0544      2.00000
     80     -17.0426      2.00000
     81     -17.0311      2.00000
     82     -17.0293      2.00000
     83     -17.0274      2.00000
     84     -17.0030      2.00000
     85     -16.9903      2.00000
     86     -16.9825      2.00000
     87     -16.9743      2.00000
     88     -16.9591      2.00000
     89     -16.9479      2.00000
     90     -16.9462      2.00000
     91     -16.9427      2.00000
     92     -16.9269      2.00000
     93     -16.9127      2.00000
     94     -16.9096      2.00000
     95     -16.8855      2.00000
     96     -16.8752      2.00000
     97     -16.8681      2.00000
     98     -16.8589      2.00000
     99     -16.8553      2.00000
    100     -16.8497      2.00000
    101     -16.8330      2.00000
    102     -16.8276      2.00000
    103     -16.8241      2.00000
    104     -16.8113      2.00000
    105     -16.8074      2.00000
    106     -16.7868      2.00000
    107     -16.7735      2.00000
    108     -16.7715      2.00000
    109     -16.7615      2.00000
    110     -16.7591      2.00000
    111     -16.7357      2.00000
    112     -16.7193      2.00000
    113     -16.7097      2.00000
    114     -16.7054      2.00000
    115     -16.6992      2.00000
    116     -16.6902      2.00000
    117     -16.6866      2.00000
    118     -16.6777      2.00000
    119     -16.6660      2.00000
    120     -16.6640      2.00000
    121     -16.6408      2.00000
    122     -16.6369      2.00000
    123     -16.6039      2.00000
    124     -16.6022      2.00000
    125     -16.5995      2.00000
    126     -16.5847      2.00000
    127     -16.5733      2.00000
    128     -16.5720      2.00000
    129     -16.5534      2.00000
    130     -16.5513      2.00000
    131     -16.5411      2.00000
    132     -16.4965      2.00000
    133     -16.4874      2.00000
    134     -16.4588      2.00000
    135     -16.4341      2.00000
    136     -16.4316      2.00000
    137     -16.4110      2.00000
    138     -16.3598      2.00000
    139     -16.3540      2.00000
    140     -15.7268      2.00000
    141     -15.6810      2.00000
    142     -15.6597      2.00000
    143     -15.5989      2.00000
    144     -15.5231      2.00000
    145     -15.4830      2.00000
    146     -15.4585      2.00000
    147     -15.4372      2.00000
    148     -15.4266      2.00000
    149     -15.3903      2.00000
    150     -15.3831      2.00000
    151     -15.3752      2.00000
    152     -15.3585      2.00000
    153     -15.3482      2.00000
    154     -15.3409      2.00000
    155     -15.3235      2.00000
    156     -15.3084      2.00000
    157     -15.2865      2.00000
    158     -15.2525      2.00000
    159     -15.2451      2.00000
    160     -15.2319      2.00000
    161     -15.1937      2.00000
    162     -15.1917      2.00000
    163     -15.1810      2.00000
    164     -15.1769      2.00000
    165     -15.1706      2.00000
    166     -15.1648      2.00000
    167     -15.1400      2.00000
    168     -15.1308      2.00000
    169     -15.1257      2.00000
    170     -15.1046      2.00000
    171     -15.0985      2.00000
    172     -15.0745      2.00000
    173     -15.0671      2.00000
    174     -15.0632      2.00000
    175     -15.0204      2.00000
    176     -14.9962      2.00000
    177     -14.9818      2.00000
    178     -14.9771      2.00000
    179     -14.9630      2.00000
    180     -14.9562      2.00000
    181     -14.9438      2.00000
    182     -14.9380      2.00000
    183     -14.9356      2.00000
    184     -14.9331      2.00000
    185     -14.8992      2.00000
    186     -14.8681      2.00000
    187     -14.8615      2.00000
    188     -14.8440      2.00000
    189     -14.8394      2.00000
    190     -14.8352      2.00000
    191     -14.7717      2.00000
    192     -14.7674      2.00000
    193     -14.7518      2.00000
    194     -14.7314      2.00000
    195     -14.6136      2.00000
    196     -14.5382      2.00000
    197     -14.4637      2.00000
    198     -14.3334      2.00000
    199      -7.5567      2.00000
    200      -5.4856      2.00000
    201      -5.2227      2.00000
    202      -5.1853      2.00000
    203      -5.1736      2.00000
    204      -5.1071      2.00000
    205      -5.0057      2.00000
    206      -4.9941      2.00000
    207      -4.9478      2.00000
    208      -4.9195      2.00000
    209      -4.9129      2.00000
    210      -4.8208      2.00000
    211      -4.7476      2.00000
    212      -4.7384      2.00000
    213      -4.6815      2.00000
    214      -4.6729      2.00000
    215      -4.6531      2.00000
    216      -4.6013      2.00000
    217      -4.5960      2.00000
    218      -3.6582      2.00000
    219      -3.3339      2.00000
    220      -3.2994      2.00000
    221      -3.2566      2.00000
    222      -3.1572      2.00000
    223      -3.1140      2.00000
    224      -3.0854      2.00000
    225      -3.0575      2.00000
    226      -3.0471      2.00000
    227      -3.0387      2.00000
    228      -2.9762      2.00000
    229      -2.9494      2.00000
    230      -2.9270      2.00000
    231      -2.9131      2.00000
    232      -2.8654      2.00000
    233      -2.8517      2.00000
    234      -2.8476      2.00000
    235      -2.8341      2.00000
    236      -2.8241      2.00000
    237      -2.8176      2.00000
    238      -2.8018      2.00000
    239      -2.7897      2.00000
    240      -2.7832      2.00000
    241      -2.7621      2.00000
    242      -2.7593      2.00000
    243      -2.7453      2.00000
    244      -2.7230      2.00000
    245      -2.6911      2.00000
    246      -2.6640      2.00000
    247      -2.6610      2.00000
    248      -2.6322      2.00000
    249      -2.6254      2.00000
    250      -2.6104      2.00000
    251      -2.6066      2.00000
    252      -2.5913      2.00000
    253      -2.5756      2.00000
    254      -2.5372      2.00000
    255      -2.5251      2.00000
    256      -2.5149      2.00000
    257      -2.4787      2.00000
    258      -2.4662      2.00000
    259      -2.4587      2.00000
    260      -2.4437      2.00000
    261      -2.3768      2.00000
    262      -2.3598      2.00000
    263      -2.3555      2.00000
    264      -2.3521      2.00000
    265      -2.3409      2.00000
    266      -2.3058      2.00000
    267      -2.2970      2.00000
    268      -2.2878      2.00000
    269      -2.2161      2.00000
    270      -2.2064      2.00000
    271      -2.2016      2.00000
    272      -2.1804      2.00000
    273      -2.1757      2.00000
    274      -2.1563      2.00000
    275      -2.0069      2.00000
    276      -1.9805      2.00000
    277      -1.9696      2.00000
    278      -1.6669      2.00000
    279      -1.3532      2.00000
    280      -1.2579      2.00000
    281      -1.0673      2.00000
    282      -1.0480      2.00000
    283      -1.0411      2.00000
    284      -1.0092      2.00000
    285      -0.9085      2.00000
    286      -0.8987      2.00000
    287      -0.8852      2.00000
    288      -0.8565      2.00000
    289      -0.8447      2.00000
    290      -0.8190      2.00000
    291      -0.7567      2.00000
    292      -0.7400      2.00000
    293      -0.7319      2.00000
    294      -0.7108      2.00000
    295      -0.6796      2.00000
    296      -0.6575      2.00000
    297      -0.6541      2.00000
    298      -0.6299      2.00000
    299      -0.6009      2.00000
    300      -0.5962      2.00000
    301      -0.5857      2.00000
    302      -0.5694      2.00000
    303      -0.5398      2.00000
    304      -0.5242      2.00000
    305      -0.5187      2.00000
    306      -0.4897      2.00000
    307      -0.4496      2.00000
    308      -0.4394      2.00000
    309      -0.4216      2.00000
    310      -0.4133      2.00000
    311      -0.4032      2.00000
    312      -0.3922      2.00000
    313      -0.3834      2.00000
    314      -0.3806      2.00000
    315      -0.3627      2.00000
    316      -0.3262      2.00000
    317      -0.3140      2.00000
    318      -0.2993      2.00000
    319      -0.2883      2.00000
    320      -0.2770      2.00000
    321      -0.2527      2.00000
    322      -0.2389      2.00000
    323      -0.2339      2.00000
    324      -0.2240      2.00000
    325      -0.1813      2.00000
    326      -0.1785      2.00000
    327      -0.1314      2.00000
    328      -0.1266      2.00000
    329      -0.1176      2.00000
    330      -0.0992      2.00000
    331      -0.0924      2.00000
    332      -0.0767      2.00000
    333      -0.0567      2.00000
    334      -0.0450      2.00000
    335      -0.0351      2.00000
    336       0.0065      2.00000
    337       0.0095      2.00000
    338       0.0330      2.00000
    339       0.0742      2.00000
    340       0.0914      2.00000
    341       0.1133      2.00000
    342       0.1396      2.00000
    343       0.1460      2.00000
    344       0.1601      2.00000
    345       0.1836      2.00000
    346       0.2113      2.00000
    347       0.2247      2.00000
    348       0.2486      2.00000
    349       0.2625      2.00000
    350       0.2667      2.00000
    351       0.2852      2.00000
    352       0.2918      2.00000
    353       0.2931      2.00000
    354       0.3071      2.00000
    355       0.3623      2.00000
    356       0.3668      2.00000
    357       0.3925      2.00000
    358       0.4119      2.00000
    359       0.4257      2.00000
    360       0.4292      2.00000
    361       0.4480      2.00000
    362       0.4514      2.00000
    363       0.5203      2.00000
    364       0.5245      2.00000
    365       0.5618      2.00000
    366       0.6395      2.00000
    367       0.6431      2.00000
    368       0.7713      2.00000
    369       0.8195      2.00000
    370       0.9049      2.00000
    371       0.9092      2.00000
    372       0.9216      2.00000
    373       0.9739      2.00000
    374       1.0185      2.00000
    375       1.0223      2.00000
    376       1.0313      2.00000
    377       1.0600      2.00000
    378       1.0752      2.00000
    379       1.0846      2.00000
    380       1.0898      2.00000
    381       1.1110      2.00000
    382       1.1387      2.00000
    383       1.1462      2.00000
    384       1.1584      2.00000
    385       1.1826      2.00000
    386       1.1881      2.00000
    387       1.2096      2.00000
    388       1.2142      2.00000
    389       1.2430      2.00000
    390       1.2585      2.00000
    391       1.2699      2.00000
    392       1.2828      2.00000
    393       1.2917      2.00000
    394       1.3097      2.00000
    395       1.3174      2.00000
    396       1.3479      2.00000
    397       1.3722      2.00000
    398       1.4108      2.00000
    399       1.4376      2.00000
    400       1.4407      2.00000
    401       1.4495      2.00000
    402       1.4575      2.00000
    403       1.4609      2.00000
    404       1.4794      2.00000
    405       1.4911      2.00000
    406       1.4965      2.00000
    407       1.5093      2.00000
    408       1.5648      2.00000
    409       1.5675      2.00000
    410       1.5811      2.00000
    411       1.5850      2.00000
    412       1.5925      2.00000
    413       1.6013      2.00000
    414       1.6452      2.00000
    415       1.6511      2.00000
    416       1.6831      2.00000
    417       1.7008      2.00000
    418       1.7137      2.00000
    419       1.7300      2.00000
    420       1.7436      2.00000
    421       1.7625      2.00000
    422       1.7777      2.00000
    423       1.8187      2.00000
    424       1.8232      2.00000
    425       1.8629      2.00000
    426       1.8797      2.00000
    427       1.9012      2.00000
    428       1.9058      2.00000
    429       1.9174      2.00000
    430       1.9811      2.00000
    431       1.9849      2.00000
    432       1.9987      2.00000
    433       6.6871      0.00000
    434       7.4864      0.00000
    435       7.6823      0.00000
    436       8.0377      0.00000
    437       8.1076      0.00000
    438       8.1482      0.00000
    439       8.1624      0.00000
    440       8.3468      0.00000
    441       8.4215      0.00000
    442       8.4937      0.00000
    443       8.5300      0.00000
    444       8.5625      0.00000
    445       8.5721      0.00000
    446       8.5846      0.00000
    447       8.5858      0.00000
    448       8.6303      0.00000
    449       8.6799      0.00000
    450       8.6929      0.00000
    451       8.7096      0.00000
    452       8.7230      0.00000
    453       8.7499      0.00000
    454       8.7567      0.00000
    455       8.8360      0.00000
    456       8.8463      0.00000
    457       8.8939      0.00000
    458       8.9136      0.00000
    459       8.9288      0.00000
    460       8.9313      0.00000
    461       8.9344      0.00000
    462       8.9425      0.00000
    463       8.9674      0.00000
    464       8.9829      0.00000
    465       8.9903      0.00000
    466       9.0084      0.00000
    467       9.0286      0.00000
    468       9.0415      0.00000
    469       9.0535      0.00000
    470       9.1302      0.00000
    471       9.1512      0.00000
    472       9.1546      0.00000
    473       9.2000      0.00000
    474       9.2066      0.00000
    475       9.2170      0.00000
    476       9.2419      0.00000
    477       9.2452      0.00000
    478       9.2708      0.00000
    479       9.2818      0.00000
    480       9.2868      0.00000
    481       9.3012      0.00000
    482       9.3100      0.00000
    483       9.3155      0.00000
    484       9.3418      0.00000
    485       9.3538      0.00000
    486       9.3837      0.00000
    487       9.4151      0.00000
    488       9.4414      0.00000
    489       9.4461      0.00000
    490       9.4537      0.00000
    491       9.4711      0.00000
    492       9.4816      0.00000
    493       9.4847      0.00000
    494       9.4985      0.00000
    495       9.5076      0.00000
    496       9.5217      0.00000
    497       9.5269      0.00000
    498       9.5453      0.00000
    499       9.5761      0.00000
    500       9.5957      0.00000
    501       9.6054      0.00000
    502       9.6192      0.00000
    503       9.6322      0.00000
    504       9.6371      0.00000
    505       9.6496      0.00000
    506       9.6681      0.00000
    507       9.6832      0.00000
    508       9.6885      0.00000
    509       9.7102      0.00000
    510       9.7264      0.00000
    511       9.7408      0.00000
    512       9.7582      0.00000
    513       9.7641      0.00000
    514       9.7787      0.00000
    515       9.7879      0.00000
    516       9.8186      0.00000
    517       9.8287      0.00000
    518       9.8324      0.00000
    519       9.8486      0.00000
    520       9.8540      0.00000
    521       9.8819      0.00000
    522       9.8885      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2535      2.00000
      2     -36.2301      2.00000
      3     -36.2230      2.00000
      4     -36.1990      2.00000
      5     -36.1796      2.00000
      6     -36.0998      2.00000
      7     -36.0911      2.00000
      8     -36.0891      2.00000
      9     -35.9964      2.00000
     10     -35.9271      2.00000
     11     -35.8433      2.00000
     12     -35.8362      2.00000
     13     -35.8359      2.00000
     14     -35.8138      2.00000
     15     -35.7750      2.00000
     16     -35.7025      2.00000
     17     -35.6964      2.00000
     18     -35.6963      2.00000
     19     -35.6933      2.00000
     20     -35.6816      2.00000
     21     -35.6758      2.00000
     22     -35.5837      2.00000
     23     -35.5816      2.00000
     24     -35.5582      2.00000
     25     -35.5070      2.00000
     26     -35.5049      2.00000
     27     -35.5001      2.00000
     28     -35.4563      2.00000
     29     -35.4491      2.00000
     30     -35.4405      2.00000
     31     -19.5175      2.00000
     32     -18.6578      2.00000
     33     -18.5195      2.00000
     34     -18.4896      2.00000
     35     -18.3961      2.00000
     36     -18.3238      2.00000
     37     -18.3129      2.00000
     38     -18.2639      2.00000
     39     -18.2409      2.00000
     40     -18.1843      2.00000
     41     -18.1302      2.00000
     42     -18.0951      2.00000
     43     -18.0690      2.00000
     44     -18.0420      2.00000
     45     -18.0121      2.00000
     46     -18.0071      2.00000
     47     -17.9771      2.00000
     48     -17.9141      2.00000
     49     -17.8625      2.00000
     50     -17.6413      2.00000
     51     -17.5937      2.00000
     52     -17.5546      2.00000
     53     -17.4731      2.00000
     54     -17.4603      2.00000
     55     -17.4336      2.00000
     56     -17.4120      2.00000
     57     -17.3853      2.00000
     58     -17.3600      2.00000
     59     -17.3570      2.00000
     60     -17.3169      2.00000
     61     -17.3061      2.00000
     62     -17.2980      2.00000
     63     -17.2846      2.00000
     64     -17.2565      2.00000
     65     -17.2424      2.00000
     66     -17.2278      2.00000
     67     -17.2110      2.00000
     68     -17.2060      2.00000
     69     -17.1775      2.00000
     70     -17.1677      2.00000
     71     -17.1610      2.00000
     72     -17.1523      2.00000
     73     -17.1207      2.00000
     74     -17.1182      2.00000
     75     -17.1079      2.00000
     76     -17.0930      2.00000
     77     -17.0745      2.00000
     78     -17.0735      2.00000
     79     -17.0591      2.00000
     80     -17.0507      2.00000
     81     -17.0383      2.00000
     82     -17.0347      2.00000
     83     -17.0222      2.00000
     84     -17.0171      2.00000
     85     -16.9924      2.00000
     86     -16.9796      2.00000
     87     -16.9737      2.00000
     88     -16.9618      2.00000
     89     -16.9527      2.00000
     90     -16.9420      2.00000
     91     -16.9371      2.00000
     92     -16.9320      2.00000
     93     -16.9091      2.00000
     94     -16.9001      2.00000
     95     -16.8934      2.00000
     96     -16.8812      2.00000
     97     -16.8772      2.00000
     98     -16.8636      2.00000
     99     -16.8536      2.00000
    100     -16.8421      2.00000
    101     -16.8296      2.00000
    102     -16.8220      2.00000
    103     -16.8108      2.00000
    104     -16.8061      2.00000
    105     -16.7992      2.00000
    106     -16.7788      2.00000
    107     -16.7734      2.00000
    108     -16.7669      2.00000
    109     -16.7555      2.00000
    110     -16.7484      2.00000
    111     -16.7425      2.00000
    112     -16.7272      2.00000
    113     -16.7226      2.00000
    114     -16.7145      2.00000
    115     -16.7085      2.00000
    116     -16.7050      2.00000
    117     -16.6920      2.00000
    118     -16.6805      2.00000
    119     -16.6686      2.00000
    120     -16.6428      2.00000
    121     -16.6374      2.00000
    122     -16.6245      2.00000
    123     -16.6091      2.00000
    124     -16.5992      2.00000
    125     -16.5937      2.00000
    126     -16.5866      2.00000
    127     -16.5821      2.00000
    128     -16.5681      2.00000
    129     -16.5536      2.00000
    130     -16.5518      2.00000
    131     -16.5378      2.00000
    132     -16.5105      2.00000
    133     -16.4806      2.00000
    134     -16.4607      2.00000
    135     -16.4426      2.00000
    136     -16.4148      2.00000
    137     -16.4002      2.00000
    138     -16.3746      2.00000
    139     -16.3527      2.00000
    140     -15.7316      2.00000
    141     -15.6802      2.00000
    142     -15.6281      2.00000
    143     -15.5980      2.00000
    144     -15.5166      2.00000
    145     -15.4904      2.00000
    146     -15.4775      2.00000
    147     -15.4488      2.00000
    148     -15.4271      2.00000
    149     -15.3975      2.00000
    150     -15.3788      2.00000
    151     -15.3640      2.00000
    152     -15.3604      2.00000
    153     -15.3501      2.00000
    154     -15.3286      2.00000
    155     -15.3235      2.00000
    156     -15.3015      2.00000
    157     -15.2859      2.00000
    158     -15.2532      2.00000
    159     -15.2435      2.00000
    160     -15.2346      2.00000
    161     -15.2117      2.00000
    162     -15.2072      2.00000
    163     -15.1865      2.00000
    164     -15.1857      2.00000
    165     -15.1814      2.00000
    166     -15.1615      2.00000
    167     -15.1454      2.00000
    168     -15.1386      2.00000
    169     -15.1240      2.00000
    170     -15.1001      2.00000
    171     -15.0841      2.00000
    172     -15.0786      2.00000
    173     -15.0605      2.00000
    174     -15.0531      2.00000
    175     -15.0435      2.00000
    176     -15.0202      2.00000
    177     -15.0130      2.00000
    178     -14.9908      2.00000
    179     -14.9778      2.00000
    180     -14.9620      2.00000
    181     -14.9388      2.00000
    182     -14.9228      2.00000
    183     -14.9201      2.00000
    184     -14.9004      2.00000
    185     -14.8939      2.00000
    186     -14.8740      2.00000
    187     -14.8617      2.00000
    188     -14.8476      2.00000
    189     -14.8332      2.00000
    190     -14.8020      2.00000
    191     -14.7811      2.00000
    192     -14.7655      2.00000
    193     -14.7429      2.00000
    194     -14.7195      2.00000
    195     -14.6017      2.00000
    196     -14.5255      2.00000
    197     -14.4675      2.00000
    198     -14.3250      2.00000
    199      -7.5577      2.00000
    200      -5.3972      2.00000
    201      -5.2796      2.00000
    202      -5.2053      2.00000
    203      -5.1216      2.00000
    204      -5.0583      2.00000
    205      -5.0124      2.00000
    206      -4.9967      2.00000
    207      -4.9622      2.00000
    208      -4.9244      2.00000
    209      -4.8920      2.00000
    210      -4.8121      2.00000
    211      -4.7973      2.00000
    212      -4.7557      2.00000
    213      -4.7081      2.00000
    214      -4.6836      2.00000
    215      -4.6645      2.00000
    216      -4.6121      2.00000
    217      -4.5447      2.00000
    218      -3.7768      2.00000
    219      -3.4259      2.00000
    220      -3.3922      2.00000
    221      -3.2784      2.00000
    222      -3.2157      2.00000
    223      -3.1320      2.00000
    224      -3.1236      2.00000
    225      -3.0925      2.00000
    226      -3.0712      2.00000
    227      -3.0608      2.00000
    228      -3.0140      2.00000
    229      -2.9894      2.00000
    230      -2.9695      2.00000
    231      -2.9622      2.00000
    232      -2.9401      2.00000
    233      -2.9189      2.00000
    234      -2.8936      2.00000
    235      -2.8589      2.00000
    236      -2.8019      2.00000
    237      -2.7967      2.00000
    238      -2.7795      2.00000
    239      -2.7595      2.00000
    240      -2.7544      2.00000
    241      -2.7461      2.00000
    242      -2.7336      2.00000
    243      -2.7106      2.00000
    244      -2.7020      2.00000
    245      -2.6833      2.00000
    246      -2.6695      2.00000
    247      -2.6490      2.00000
    248      -2.6424      2.00000
    249      -2.6286      2.00000
    250      -2.5969      2.00000
    251      -2.5935      2.00000
    252      -2.5787      2.00000
    253      -2.5526      2.00000
    254      -2.5330      2.00000
    255      -2.5185      2.00000
    256      -2.5002      2.00000
    257      -2.4932      2.00000
    258      -2.4660      2.00000
    259      -2.4475      2.00000
    260      -2.3943      2.00000
    261      -2.3849      2.00000
    262      -2.3768      2.00000
    263      -2.3503      2.00000
    264      -2.3374      2.00000
    265      -2.2842      2.00000
    266      -2.2717      2.00000
    267      -2.2351      2.00000
    268      -2.2292      2.00000
    269      -2.2064      2.00000
    270      -2.1780      2.00000
    271      -2.1494      2.00000
    272      -2.1246      2.00000
    273      -2.0990      2.00000
    274      -2.0703      2.00000
    275      -1.9958      2.00000
    276      -1.9726      2.00000
    277      -1.9291      2.00000
    278      -1.6625      2.00000
    279      -1.2051      2.00000
    280      -1.1630      2.00000
    281      -1.0695      2.00000
    282      -1.0447      2.00000
    283      -0.9733      2.00000
    284      -0.9682      2.00000
    285      -0.9340      2.00000
    286      -0.8635      2.00000
    287      -0.8385      2.00000
    288      -0.8189      2.00000
    289      -0.8007      2.00000
    290      -0.7766      2.00000
    291      -0.7504      2.00000
    292      -0.7324      2.00000
    293      -0.7218      2.00000
    294      -0.7084      2.00000
    295      -0.6935      2.00000
    296      -0.6680      2.00000
    297      -0.6640      2.00000
    298      -0.6367      2.00000
    299      -0.6168      2.00000
    300      -0.6002      2.00000
    301      -0.5959      2.00000
    302      -0.5665      2.00000
    303      -0.5497      2.00000
    304      -0.5390      2.00000
    305      -0.4967      2.00000
    306      -0.4911      2.00000
    307      -0.4714      2.00000
    308      -0.4543      2.00000
    309      -0.4314      2.00000
    310      -0.4162      2.00000
    311      -0.3996      2.00000
    312      -0.3738      2.00000
    313      -0.3669      2.00000
    314      -0.3521      2.00000
    315      -0.3418      2.00000
    316      -0.3347      2.00000
    317      -0.3093      2.00000
    318      -0.3013      2.00000
    319      -0.2916      2.00000
    320      -0.2876      2.00000
    321      -0.2646      2.00000
    322      -0.2380      2.00000
    323      -0.2303      2.00000
    324      -0.2237      2.00000
    325      -0.2114      2.00000
    326      -0.1860      2.00000
    327      -0.1799      2.00000
    328      -0.1485      2.00000
    329      -0.1386      2.00000
    330      -0.1247      2.00000
    331      -0.1144      2.00000
    332      -0.1080      2.00000
    333      -0.0665      2.00000
    334      -0.0602      2.00000
    335      -0.0411      2.00000
    336      -0.0053      2.00000
    337       0.0128      2.00000
    338       0.0167      2.00000
    339       0.0352      2.00000
    340       0.0534      2.00000
    341       0.0634      2.00000
    342       0.0876      2.00000
    343       0.1013      2.00000
    344       0.1390      2.00000
    345       0.1598      2.00000
    346       0.1741      2.00000
    347       0.2023      2.00000
    348       0.2131      2.00000
    349       0.2319      2.00000
    350       0.2445      2.00000
    351       0.2538      2.00000
    352       0.2819      2.00000
    353       0.3014      2.00000
    354       0.3296      2.00000
    355       0.3388      2.00000
    356       0.3727      2.00000
    357       0.4103      2.00000
    358       0.4222      2.00000
    359       0.4535      2.00000
    360       0.4669      2.00000
    361       0.4886      2.00000
    362       0.5233      2.00000
    363       0.5492      2.00000
    364       0.5665      2.00000
    365       0.6367      2.00000
    366       0.6751      2.00000
    367       0.6934      2.00000
    368       0.7136      2.00000
    369       0.7580      2.00000
    370       0.8154      2.00000
    371       0.8764      2.00000
    372       0.9280      2.00000
    373       0.9596      2.00000
    374       0.9882      2.00000
    375       1.0115      2.00000
    376       1.0432      2.00000
    377       1.0693      2.00000
    378       1.0862      2.00000
    379       1.1062      2.00000
    380       1.1159      2.00000
    381       1.1432      2.00000
    382       1.1570      2.00000
    383       1.1854      2.00000
    384       1.1993      2.00000
    385       1.2214      2.00000
    386       1.2276      2.00000
    387       1.2368      2.00000
    388       1.2541      2.00000
    389       1.2638      2.00000
    390       1.2698      2.00000
    391       1.3063      2.00000
    392       1.3123      2.00000
    393       1.3197      2.00000
    394       1.3248      2.00000
    395       1.3416      2.00000
    396       1.3525      2.00000
    397       1.3834      2.00000
    398       1.3938      2.00000
    399       1.4018      2.00000
    400       1.4138      2.00000
    401       1.4339      2.00000
    402       1.4517      2.00000
    403       1.4697      2.00000
    404       1.4735      2.00000
    405       1.4770      2.00000
    406       1.4973      2.00000
    407       1.5098      2.00000
    408       1.5310      2.00000
    409       1.5475      2.00000
    410       1.5582      2.00000
    411       1.5769      2.00000
    412       1.5800      2.00000
    413       1.5998      2.00000
    414       1.6134      2.00000
    415       1.6209      2.00000
    416       1.6444      2.00000
    417       1.6579      2.00000
    418       1.6830      2.00000
    419       1.7065      2.00000
    420       1.7168      2.00000
    421       1.7244      2.00000
    422       1.7573      2.00000
    423       1.7697      2.00000
    424       1.7757      2.00000
    425       1.8031      2.00000
    426       1.8299      2.00000
    427       1.8551      2.00000
    428       1.8776      2.00000
    429       1.9255      2.00000
    430       1.9552      2.00000
    431       1.9907      2.00000
    432       2.0343      2.00000
    433       7.0093      0.00000
    434       7.8605      0.00000
    435       7.9110      0.00000
    436       8.0362      0.00000
    437       8.0964      0.00000
    438       8.1845      0.00000
    439       8.2304      0.00000
    440       8.3112      0.00000
    441       8.3921      0.00000
    442       8.4552      0.00000
    443       8.4709      0.00000
    444       8.5022      0.00000
    445       8.5337      0.00000
    446       8.5713      0.00000
    447       8.6036      0.00000
    448       8.6132      0.00000
    449       8.6379      0.00000
    450       8.6942      0.00000
    451       8.7189      0.00000
    452       8.7373      0.00000
    453       8.7525      0.00000
    454       8.7935      0.00000
    455       8.8138      0.00000
    456       8.8258      0.00000
    457       8.8635      0.00000
    458       8.8747      0.00000
    459       8.8981      0.00000
    460       8.9100      0.00000
    461       8.9619      0.00000
    462       8.9691      0.00000
    463       9.0066      0.00000
    464       9.0191      0.00000
    465       9.0237      0.00000
    466       9.0305      0.00000
    467       9.0860      0.00000
    468       9.0995      0.00000
    469       9.1168      0.00000
    470       9.1297      0.00000
    471       9.1403      0.00000
    472       9.1630      0.00000
    473       9.1672      0.00000
    474       9.1956      0.00000
    475       9.2077      0.00000
    476       9.2302      0.00000
    477       9.2328      0.00000
    478       9.2518      0.00000
    479       9.2748      0.00000
    480       9.2870      0.00000
    481       9.2993      0.00000
    482       9.3079      0.00000
    483       9.3184      0.00000
    484       9.3377      0.00000
    485       9.3505      0.00000
    486       9.3613      0.00000
    487       9.3741      0.00000
    488       9.3917      0.00000
    489       9.3976      0.00000
    490       9.4100      0.00000
    491       9.4223      0.00000
    492       9.4466      0.00000
    493       9.4545      0.00000
    494       9.4593      0.00000
    495       9.4779      0.00000
    496       9.5097      0.00000
    497       9.5225      0.00000
    498       9.5372      0.00000
    499       9.5465      0.00000
    500       9.5565      0.00000
    501       9.5676      0.00000
    502       9.5816      0.00000
    503       9.6006      0.00000
    504       9.6076      0.00000
    505       9.6113      0.00000
    506       9.6284      0.00000
    507       9.6483      0.00000
    508       9.6616      0.00000
    509       9.6759      0.00000
    510       9.6887      0.00000
    511       9.7125      0.00000
    512       9.7227      0.00000
    513       9.7305      0.00000
    514       9.7570      0.00000
    515       9.7631      0.00000
    516       9.7677      0.00000
    517       9.7870      0.00000
    518       9.7994      0.00000
    519       9.8309      0.00000
    520       9.8381      0.00000
    521       9.8498      0.00000
    522       9.8972      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2535      2.00000
      2     -36.2301      2.00000
      3     -36.2230      2.00000
      4     -36.1990      2.00000
      5     -36.1796      2.00000
      6     -36.0998      2.00000
      7     -36.0911      2.00000
      8     -36.0891      2.00000
      9     -35.9964      2.00000
     10     -35.9271      2.00000
     11     -35.8433      2.00000
     12     -35.8362      2.00000
     13     -35.8359      2.00000
     14     -35.8138      2.00000
     15     -35.7750      2.00000
     16     -35.7025      2.00000
     17     -35.6964      2.00000
     18     -35.6963      2.00000
     19     -35.6933      2.00000
     20     -35.6816      2.00000
     21     -35.6758      2.00000
     22     -35.5837      2.00000
     23     -35.5815      2.00000
     24     -35.5582      2.00000
     25     -35.5070      2.00000
     26     -35.5049      2.00000
     27     -35.5001      2.00000
     28     -35.4563      2.00000
     29     -35.4491      2.00000
     30     -35.4405      2.00000
     31     -19.5170      2.00000
     32     -18.6540      2.00000
     33     -18.5458      2.00000
     34     -18.4686      2.00000
     35     -18.3809      2.00000
     36     -18.3461      2.00000
     37     -18.3210      2.00000
     38     -18.2573      2.00000
     39     -18.2264      2.00000
     40     -18.1905      2.00000
     41     -18.1383      2.00000
     42     -18.0955      2.00000
     43     -18.0594      2.00000
     44     -18.0360      2.00000
     45     -18.0131      2.00000
     46     -18.0046      2.00000
     47     -17.9807      2.00000
     48     -17.9265      2.00000
     49     -17.8574      2.00000
     50     -17.6295      2.00000
     51     -17.6032      2.00000
     52     -17.5438      2.00000
     53     -17.4717      2.00000
     54     -17.4530      2.00000
     55     -17.4363      2.00000
     56     -17.4208      2.00000
     57     -17.3851      2.00000
     58     -17.3650      2.00000
     59     -17.3422      2.00000
     60     -17.3191      2.00000
     61     -17.3126      2.00000
     62     -17.2983      2.00000
     63     -17.2785      2.00000
     64     -17.2586      2.00000
     65     -17.2401      2.00000
     66     -17.2273      2.00000
     67     -17.2155      2.00000
     68     -17.2019      2.00000
     69     -17.1809      2.00000
     70     -17.1741      2.00000
     71     -17.1577      2.00000
     72     -17.1497      2.00000
     73     -17.1190      2.00000
     74     -17.1134      2.00000
     75     -17.1059      2.00000
     76     -17.0987      2.00000
     77     -17.0844      2.00000
     78     -17.0694      2.00000
     79     -17.0584      2.00000
     80     -17.0536      2.00000
     81     -17.0471      2.00000
     82     -17.0283      2.00000
     83     -17.0140      2.00000
     84     -17.0099      2.00000
     85     -16.9976      2.00000
     86     -16.9890      2.00000
     87     -16.9803      2.00000
     88     -16.9728      2.00000
     89     -16.9619      2.00000
     90     -16.9565      2.00000
     91     -16.9372      2.00000
     92     -16.9324      2.00000
     93     -16.9015      2.00000
     94     -16.8991      2.00000
     95     -16.8832      2.00000
     96     -16.8769      2.00000
     97     -16.8696      2.00000
     98     -16.8553      2.00000
     99     -16.8523      2.00000
    100     -16.8396      2.00000
    101     -16.8321      2.00000
    102     -16.8187      2.00000
    103     -16.8110      2.00000
    104     -16.7990      2.00000
    105     -16.7963      2.00000
    106     -16.7843      2.00000
    107     -16.7795      2.00000
    108     -16.7679      2.00000
    109     -16.7592      2.00000
    110     -16.7528      2.00000
    111     -16.7471      2.00000
    112     -16.7400      2.00000
    113     -16.7176      2.00000
    114     -16.7110      2.00000
    115     -16.7093      2.00000
    116     -16.7031      2.00000
    117     -16.6904      2.00000
    118     -16.6799      2.00000
    119     -16.6650      2.00000
    120     -16.6409      2.00000
    121     -16.6362      2.00000
    122     -16.6267      2.00000
    123     -16.6104      2.00000
    124     -16.5992      2.00000
    125     -16.5904      2.00000
    126     -16.5875      2.00000
    127     -16.5829      2.00000
    128     -16.5652      2.00000
    129     -16.5529      2.00000
    130     -16.5515      2.00000
    131     -16.5373      2.00000
    132     -16.5042      2.00000
    133     -16.4847      2.00000
    134     -16.4648      2.00000
    135     -16.4418      2.00000
    136     -16.4115      2.00000
    137     -16.4011      2.00000
    138     -16.3790      2.00000
    139     -16.3499      2.00000
    140     -15.7144      2.00000
    141     -15.6862      2.00000
    142     -15.6343      2.00000
    143     -15.5829      2.00000
    144     -15.5160      2.00000
    145     -15.4957      2.00000
    146     -15.4815      2.00000
    147     -15.4476      2.00000
    148     -15.4250      2.00000
    149     -15.4066      2.00000
    150     -15.3843      2.00000
    151     -15.3670      2.00000
    152     -15.3597      2.00000
    153     -15.3471      2.00000
    154     -15.3429      2.00000
    155     -15.3173      2.00000
    156     -15.3050      2.00000
    157     -15.2808      2.00000
    158     -15.2549      2.00000
    159     -15.2445      2.00000
    160     -15.2305      2.00000
    161     -15.2135      2.00000
    162     -15.1979      2.00000
    163     -15.1921      2.00000
    164     -15.1876      2.00000
    165     -15.1762      2.00000
    166     -15.1523      2.00000
    167     -15.1489      2.00000
    168     -15.1420      2.00000
    169     -15.1166      2.00000
    170     -15.1054      2.00000
    171     -15.0962      2.00000
    172     -15.0770      2.00000
    173     -15.0611      2.00000
    174     -15.0521      2.00000
    175     -15.0424      2.00000
    176     -15.0140      2.00000
    177     -15.0043      2.00000
    178     -14.9923      2.00000
    179     -14.9788      2.00000
    180     -14.9575      2.00000
    181     -14.9447      2.00000
    182     -14.9272      2.00000
    183     -14.9147      2.00000
    184     -14.9024      2.00000
    185     -14.8981      2.00000
    186     -14.8737      2.00000
    187     -14.8602      2.00000
    188     -14.8464      2.00000
    189     -14.8388      2.00000
    190     -14.7972      2.00000
    191     -14.7771      2.00000
    192     -14.7703      2.00000
    193     -14.7430      2.00000
    194     -14.7194      2.00000
    195     -14.6021      2.00000
    196     -14.5251      2.00000
    197     -14.4675      2.00000
    198     -14.3258      2.00000
    199      -7.5574      2.00000
    200      -5.3754      2.00000
    201      -5.2804      2.00000
    202      -5.2340      2.00000
    203      -5.1201      2.00000
    204      -5.0565      2.00000
    205      -5.0200      2.00000
    206      -5.0002      2.00000
    207      -4.9467      2.00000
    208      -4.9298      2.00000
    209      -4.8925      2.00000
    210      -4.8059      2.00000
    211      -4.7987      2.00000
    212      -4.7548      2.00000
    213      -4.7045      2.00000
    214      -4.6819      2.00000
    215      -4.6679      2.00000
    216      -4.6152      2.00000
    217      -4.5448      2.00000
    218      -3.7087      2.00000
    219      -3.5066      2.00000
    220      -3.3734      2.00000
    221      -3.2646      2.00000
    222      -3.2343      2.00000
    223      -3.1372      2.00000
    224      -3.1197      2.00000
    225      -3.1007      2.00000
    226      -3.0637      2.00000
    227      -3.0535      2.00000
    228      -3.0065      2.00000
    229      -2.9949      2.00000
    230      -2.9715      2.00000
    231      -2.9709      2.00000
    232      -2.9599      2.00000
    233      -2.9148      2.00000
    234      -2.8920      2.00000
    235      -2.8776      2.00000
    236      -2.8090      2.00000
    237      -2.7910      2.00000
    238      -2.7847      2.00000
    239      -2.7496      2.00000
    240      -2.7417      2.00000
    241      -2.7385      2.00000
    242      -2.7203      2.00000
    243      -2.7098      2.00000
    244      -2.6985      2.00000
    245      -2.6835      2.00000
    246      -2.6771      2.00000
    247      -2.6610      2.00000
    248      -2.6427      2.00000
    249      -2.6250      2.00000
    250      -2.6203      2.00000
    251      -2.5981      2.00000
    252      -2.5688      2.00000
    253      -2.5482      2.00000
    254      -2.5364      2.00000
    255      -2.5196      2.00000
    256      -2.4983      2.00000
    257      -2.4867      2.00000
    258      -2.4649      2.00000
    259      -2.4479      2.00000
    260      -2.3991      2.00000
    261      -2.3914      2.00000
    262      -2.3807      2.00000
    263      -2.3429      2.00000
    264      -2.3356      2.00000
    265      -2.2966      2.00000
    266      -2.2753      2.00000
    267      -2.2307      2.00000
    268      -2.2226      2.00000
    269      -2.1922      2.00000
    270      -2.1804      2.00000
    271      -2.1484      2.00000
    272      -2.1288      2.00000
    273      -2.1012      2.00000
    274      -2.0679      2.00000
    275      -1.9918      2.00000
    276      -1.9567      2.00000
    277      -1.9301      2.00000
    278      -1.6619      2.00000
    279      -1.2079      2.00000
    280      -1.1520      2.00000
    281      -1.0726      2.00000
    282      -1.0465      2.00000
    283      -0.9838      2.00000
    284      -0.9425      2.00000
    285      -0.9362      2.00000
    286      -0.8892      2.00000
    287      -0.8450      2.00000
    288      -0.8156      2.00000
    289      -0.7988      2.00000
    290      -0.7757      2.00000
    291      -0.7476      2.00000
    292      -0.7269      2.00000
    293      -0.7178      2.00000
    294      -0.6971      2.00000
    295      -0.6834      2.00000
    296      -0.6589      2.00000
    297      -0.6495      2.00000
    298      -0.6404      2.00000
    299      -0.6243      2.00000
    300      -0.6114      2.00000
    301      -0.5854      2.00000
    302      -0.5648      2.00000
    303      -0.5446      2.00000
    304      -0.5365      2.00000
    305      -0.5235      2.00000
    306      -0.4842      2.00000
    307      -0.4731      2.00000
    308      -0.4598      2.00000
    309      -0.4379      2.00000
    310      -0.4303      2.00000
    311      -0.4015      2.00000
    312      -0.3914      2.00000
    313      -0.3630      2.00000
    314      -0.3505      2.00000
    315      -0.3407      2.00000
    316      -0.3209      2.00000
    317      -0.3147      2.00000
    318      -0.3067      2.00000
    319      -0.2878      2.00000
    320      -0.2711      2.00000
    321      -0.2674      2.00000
    322      -0.2367      2.00000
    323      -0.2255      2.00000
    324      -0.2210      2.00000
    325      -0.2093      2.00000
    326      -0.2009      2.00000
    327      -0.1773      2.00000
    328      -0.1595      2.00000
    329      -0.1367      2.00000
    330      -0.1250      2.00000
    331      -0.1124      2.00000
    332      -0.0947      2.00000
    333      -0.0693      2.00000
    334      -0.0481      2.00000
    335      -0.0251      2.00000
    336      -0.0082      2.00000
    337       0.0014      2.00000
    338       0.0128      2.00000
    339       0.0263      2.00000
    340       0.0542      2.00000
    341       0.0604      2.00000
    342       0.0807      2.00000
    343       0.1130      2.00000
    344       0.1312      2.00000
    345       0.1703      2.00000
    346       0.1736      2.00000
    347       0.1873      2.00000
    348       0.2166      2.00000
    349       0.2238      2.00000
    350       0.2493      2.00000
    351       0.2530      2.00000
    352       0.2804      2.00000
    353       0.3018      2.00000
    354       0.3233      2.00000
    355       0.3421      2.00000
    356       0.3767      2.00000
    357       0.4065      2.00000
    358       0.4182      2.00000
    359       0.4451      2.00000
    360       0.4742      2.00000
    361       0.4850      2.00000
    362       0.5160      2.00000
    363       0.5500      2.00000
    364       0.5659      2.00000
    365       0.6357      2.00000
    366       0.6719      2.00000
    367       0.6912      2.00000
    368       0.7178      2.00000
    369       0.7557      2.00000
    370       0.8178      2.00000
    371       0.8900      2.00000
    372       0.9295      2.00000
    373       0.9650      2.00000
    374       1.0017      2.00000
    375       1.0208      2.00000
    376       1.0617      2.00000
    377       1.0749      2.00000
    378       1.0797      2.00000
    379       1.1033      2.00000
    380       1.1138      2.00000
    381       1.1353      2.00000
    382       1.1477      2.00000
    383       1.1817      2.00000
    384       1.2052      2.00000
    385       1.2189      2.00000
    386       1.2233      2.00000
    387       1.2285      2.00000
    388       1.2518      2.00000
    389       1.2643      2.00000
    390       1.2658      2.00000
    391       1.2852      2.00000
    392       1.3014      2.00000
    393       1.3198      2.00000
    394       1.3343      2.00000
    395       1.3514      2.00000
    396       1.3581      2.00000
    397       1.3765      2.00000
    398       1.4032      2.00000
    399       1.4140      2.00000
    400       1.4200      2.00000
    401       1.4372      2.00000
    402       1.4478      2.00000
    403       1.4530      2.00000
    404       1.4778      2.00000
    405       1.4807      2.00000
    406       1.4935      2.00000
    407       1.5062      2.00000
    408       1.5148      2.00000
    409       1.5508      2.00000
    410       1.5535      2.00000
    411       1.5597      2.00000
    412       1.5862      2.00000
    413       1.6047      2.00000
    414       1.6181      2.00000
    415       1.6252      2.00000
    416       1.6585      2.00000
    417       1.6730      2.00000
    418       1.6868      2.00000
    419       1.7097      2.00000
    420       1.7229      2.00000
    421       1.7279      2.00000
    422       1.7530      2.00000
    423       1.7673      2.00000
    424       1.7803      2.00000
    425       1.8033      2.00000
    426       1.8272      2.00000
    427       1.8466      2.00000
    428       1.8760      2.00000
    429       1.9246      2.00000
    430       1.9564      2.00000
    431       1.9906      2.00000
    432       2.0331      2.00000
    433       7.0024      0.00000
    434       7.8078      0.00000
    435       7.9159      0.00000
    436       8.0543      0.00000
    437       8.1080      0.00000
    438       8.2123      0.00000
    439       8.2302      0.00000
    440       8.3009      0.00000
    441       8.4060      0.00000
    442       8.4264      0.00000
    443       8.4692      0.00000
    444       8.4855      0.00000
    445       8.5346      0.00000
    446       8.5750      0.00000
    447       8.6208      0.00000
    448       8.6430      0.00000
    449       8.6595      0.00000
    450       8.6902      0.00000
    451       8.7289      0.00000
    452       8.7568      0.00000
    453       8.7650      0.00000
    454       8.7885      0.00000
    455       8.8061      0.00000
    456       8.8322      0.00000
    457       8.8758      0.00000
    458       8.8822      0.00000
    459       8.9051      0.00000
    460       8.9225      0.00000
    461       8.9442      0.00000
    462       8.9532      0.00000
    463       8.9935      0.00000
    464       9.0105      0.00000
    465       9.0239      0.00000
    466       9.0362      0.00000
    467       9.0646      0.00000
    468       9.1020      0.00000
    469       9.1141      0.00000
    470       9.1348      0.00000
    471       9.1505      0.00000
    472       9.1610      0.00000
    473       9.1725      0.00000
    474       9.1921      0.00000
    475       9.2010      0.00000
    476       9.2288      0.00000
    477       9.2303      0.00000
    478       9.2417      0.00000
    479       9.2700      0.00000
    480       9.2828      0.00000
    481       9.2929      0.00000
    482       9.3007      0.00000
    483       9.3156      0.00000
    484       9.3301      0.00000
    485       9.3507      0.00000
    486       9.3639      0.00000
    487       9.3670      0.00000
    488       9.3811      0.00000
    489       9.4035      0.00000
    490       9.4247      0.00000
    491       9.4331      0.00000
    492       9.4483      0.00000
    493       9.4535      0.00000
    494       9.4772      0.00000
    495       9.4954      0.00000
    496       9.5059      0.00000
    497       9.5192      0.00000
    498       9.5358      0.00000
    499       9.5412      0.00000
    500       9.5564      0.00000
    501       9.5672      0.00000
    502       9.5765      0.00000
    503       9.5977      0.00000
    504       9.5990      0.00000
    505       9.6116      0.00000
    506       9.6249      0.00000
    507       9.6495      0.00000
    508       9.6612      0.00000
    509       9.6683      0.00000
    510       9.6849      0.00000
    511       9.7008      0.00000
    512       9.7149      0.00000
    513       9.7300      0.00000
    514       9.7424      0.00000
    515       9.7488      0.00000
    516       9.7634      0.00000
    517       9.8078      0.00000
    518       9.8197      0.00000
    519       9.8402      0.00000
    520       9.8492      0.00000
    521       9.8665      0.00000
    522       9.8759      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2535      2.00000
      2     -36.2301      2.00000
      3     -36.2230      2.00000
      4     -36.1990      2.00000
      5     -36.1796      2.00000
      6     -36.0998      2.00000
      7     -36.0911      2.00000
      8     -36.0891      2.00000
      9     -35.9964      2.00000
     10     -35.9271      2.00000
     11     -35.8433      2.00000
     12     -35.8362      2.00000
     13     -35.8359      2.00000
     14     -35.8138      2.00000
     15     -35.7750      2.00000
     16     -35.7025      2.00000
     17     -35.6964      2.00000
     18     -35.6963      2.00000
     19     -35.6933      2.00000
     20     -35.6816      2.00000
     21     -35.6758      2.00000
     22     -35.5837      2.00000
     23     -35.5815      2.00000
     24     -35.5582      2.00000
     25     -35.5070      2.00000
     26     -35.5049      2.00000
     27     -35.5001      2.00000
     28     -35.4563      2.00000
     29     -35.4491      2.00000
     30     -35.4405      2.00000
     31     -19.5161      2.00000
     32     -18.6504      2.00000
     33     -18.5481      2.00000
     34     -18.4721      2.00000
     35     -18.3975      2.00000
     36     -18.3288      2.00000
     37     -18.3026      2.00000
     38     -18.2707      2.00000
     39     -18.2308      2.00000
     40     -18.1940      2.00000
     41     -18.1411      2.00000
     42     -18.0951      2.00000
     43     -18.0458      2.00000
     44     -18.0417      2.00000
     45     -18.0165      2.00000
     46     -18.0110      2.00000
     47     -17.9832      2.00000
     48     -17.9220      2.00000
     49     -17.8576      2.00000
     50     -17.6444      2.00000
     51     -17.6033      2.00000
     52     -17.4812      2.00000
     53     -17.4797      2.00000
     54     -17.4576      2.00000
     55     -17.4395      2.00000
     56     -17.4245      2.00000
     57     -17.3861      2.00000
     58     -17.3693      2.00000
     59     -17.3528      2.00000
     60     -17.3394      2.00000
     61     -17.3234      2.00000
     62     -17.2936      2.00000
     63     -17.2709      2.00000
     64     -17.2503      2.00000
     65     -17.2447      2.00000
     66     -17.2255      2.00000
     67     -17.2130      2.00000
     68     -17.1942      2.00000
     69     -17.1891      2.00000
     70     -17.1658      2.00000
     71     -17.1616      2.00000
     72     -17.1527      2.00000
     73     -17.1397      2.00000
     74     -17.1166      2.00000
     75     -17.1064      2.00000
     76     -17.0909      2.00000
     77     -17.0774      2.00000
     78     -17.0646      2.00000
     79     -17.0587      2.00000
     80     -17.0485      2.00000
     81     -17.0394      2.00000
     82     -17.0266      2.00000
     83     -17.0224      2.00000
     84     -17.0009      2.00000
     85     -16.9889      2.00000
     86     -16.9829      2.00000
     87     -16.9757      2.00000
     88     -16.9694      2.00000
     89     -16.9563      2.00000
     90     -16.9441      2.00000
     91     -16.9398      2.00000
     92     -16.9299      2.00000
     93     -16.9237      2.00000
     94     -16.9183      2.00000
     95     -16.8883      2.00000
     96     -16.8842      2.00000
     97     -16.8700      2.00000
     98     -16.8603      2.00000
     99     -16.8469      2.00000
    100     -16.8418      2.00000
    101     -16.8374      2.00000
    102     -16.8224      2.00000
    103     -16.8112      2.00000
    104     -16.7981      2.00000
    105     -16.7877      2.00000
    106     -16.7804      2.00000
    107     -16.7743      2.00000
    108     -16.7665      2.00000
    109     -16.7611      2.00000
    110     -16.7519      2.00000
    111     -16.7446      2.00000
    112     -16.7379      2.00000
    113     -16.7205      2.00000
    114     -16.7135      2.00000
    115     -16.7075      2.00000
    116     -16.7045      2.00000
    117     -16.6852      2.00000
    118     -16.6757      2.00000
    119     -16.6701      2.00000
    120     -16.6436      2.00000
    121     -16.6338      2.00000
    122     -16.6268      2.00000
    123     -16.6101      2.00000
    124     -16.6019      2.00000
    125     -16.5948      2.00000
    126     -16.5859      2.00000
    127     -16.5801      2.00000
    128     -16.5676      2.00000
    129     -16.5552      2.00000
    130     -16.5502      2.00000
    131     -16.5372      2.00000
    132     -16.5104      2.00000
    133     -16.4822      2.00000
    134     -16.4585      2.00000
    135     -16.4418      2.00000
    136     -16.4122      2.00000
    137     -16.4021      2.00000
    138     -16.3760      2.00000
    139     -16.3520      2.00000
    140     -15.7287      2.00000
    141     -15.6787      2.00000
    142     -15.6342      2.00000
    143     -15.5685      2.00000
    144     -15.5194      2.00000
    145     -15.4859      2.00000
    146     -15.4743      2.00000
    147     -15.4534      2.00000
    148     -15.4422      2.00000
    149     -15.4028      2.00000
    150     -15.3908      2.00000
    151     -15.3723      2.00000
    152     -15.3469      2.00000
    153     -15.3385      2.00000
    154     -15.3338      2.00000
    155     -15.3163      2.00000
    156     -15.3089      2.00000
    157     -15.2870      2.00000
    158     -15.2530      2.00000
    159     -15.2441      2.00000
    160     -15.2326      2.00000
    161     -15.2197      2.00000
    162     -15.2087      2.00000
    163     -15.1960      2.00000
    164     -15.1799      2.00000
    165     -15.1751      2.00000
    166     -15.1579      2.00000
    167     -15.1473      2.00000
    168     -15.1381      2.00000
    169     -15.1123      2.00000
    170     -15.1012      2.00000
    171     -15.0956      2.00000
    172     -15.0810      2.00000
    173     -15.0570      2.00000
    174     -15.0553      2.00000
    175     -15.0473      2.00000
    176     -15.0138      2.00000
    177     -15.0070      2.00000
    178     -14.9966      2.00000
    179     -14.9778      2.00000
    180     -14.9590      2.00000
    181     -14.9384      2.00000
    182     -14.9267      2.00000
    183     -14.9166      2.00000
    184     -14.8982      2.00000
    185     -14.8930      2.00000
    186     -14.8784      2.00000
    187     -14.8601      2.00000
    188     -14.8463      2.00000
    189     -14.8348      2.00000
    190     -14.8024      2.00000
    191     -14.7785      2.00000
    192     -14.7673      2.00000
    193     -14.7433      2.00000
    194     -14.7200      2.00000
    195     -14.6016      2.00000
    196     -14.5252      2.00000
    197     -14.4678      2.00000
    198     -14.3297      2.00000
    199      -7.5574      2.00000
    200      -5.3863      2.00000
    201      -5.2922      2.00000
    202      -5.1995      2.00000
    203      -5.1194      2.00000
    204      -5.0576      2.00000
    205      -5.0177      2.00000
    206      -4.9990      2.00000
    207      -4.9511      2.00000
    208      -4.9322      2.00000
    209      -4.8896      2.00000
    210      -4.8084      2.00000
    211      -4.7926      2.00000
    212      -4.7629      2.00000
    213      -4.7079      2.00000
    214      -4.6843      2.00000
    215      -4.6645      2.00000
    216      -4.6102      2.00000
    217      -4.5450      2.00000
    218      -3.6894      2.00000
    219      -3.5160      2.00000
    220      -3.3705      2.00000
    221      -3.2668      2.00000
    222      -3.2222      2.00000
    223      -3.1332      2.00000
    224      -3.1251      2.00000
    225      -3.0801      2.00000
    226      -3.0566      2.00000
    227      -3.0474      2.00000
    228      -3.0098      2.00000
    229      -2.9789      2.00000
    230      -2.9696      2.00000
    231      -2.9625      2.00000
    232      -2.9447      2.00000
    233      -2.9429      2.00000
    234      -2.8881      2.00000
    235      -2.8585      2.00000
    236      -2.8467      2.00000
    237      -2.8028      2.00000
    238      -2.7910      2.00000
    239      -2.7624      2.00000
    240      -2.7506      2.00000
    241      -2.7381      2.00000
    242      -2.7303      2.00000
    243      -2.7228      2.00000
    244      -2.7160      2.00000
    245      -2.6807      2.00000
    246      -2.6699      2.00000
    247      -2.6545      2.00000
    248      -2.6339      2.00000
    249      -2.6282      2.00000
    250      -2.6110      2.00000
    251      -2.5954      2.00000
    252      -2.5742      2.00000
    253      -2.5459      2.00000
    254      -2.5413      2.00000
    255      -2.5220      2.00000
    256      -2.5047      2.00000
    257      -2.4878      2.00000
    258      -2.4494      2.00000
    259      -2.4412      2.00000
    260      -2.4016      2.00000
    261      -2.3936      2.00000
    262      -2.3837      2.00000
    263      -2.3536      2.00000
    264      -2.3320      2.00000
    265      -2.2907      2.00000
    266      -2.2749      2.00000
    267      -2.2400      2.00000
    268      -2.2275      2.00000
    269      -2.2085      2.00000
    270      -2.1789      2.00000
    271      -2.1484      2.00000
    272      -2.1259      2.00000
    273      -2.0961      2.00000
    274      -2.0622      2.00000
    275      -2.0002      2.00000
    276      -1.9602      2.00000
    277      -1.9533      2.00000
    278      -1.6632      2.00000
    279      -1.2217      2.00000
    280      -1.1408      2.00000
    281      -1.0465      2.00000
    282      -1.0416      2.00000
    283      -0.9898      2.00000
    284      -0.9547      2.00000
    285      -0.9356      2.00000
    286      -0.8714      2.00000
    287      -0.8445      2.00000
    288      -0.8111      2.00000
    289      -0.7848      2.00000
    290      -0.7787      2.00000
    291      -0.7560      2.00000
    292      -0.7261      2.00000
    293      -0.7188      2.00000
    294      -0.7102      2.00000
    295      -0.7031      2.00000
    296      -0.6852      2.00000
    297      -0.6636      2.00000
    298      -0.6259      2.00000
    299      -0.6203      2.00000
    300      -0.6153      2.00000
    301      -0.5953      2.00000
    302      -0.5684      2.00000
    303      -0.5513      2.00000
    304      -0.5259      2.00000
    305      -0.5139      2.00000
    306      -0.4944      2.00000
    307      -0.4600      2.00000
    308      -0.4472      2.00000
    309      -0.4373      2.00000
    310      -0.4189      2.00000
    311      -0.3891      2.00000
    312      -0.3765      2.00000
    313      -0.3617      2.00000
    314      -0.3521      2.00000
    315      -0.3488      2.00000
    316      -0.3147      2.00000
    317      -0.3099      2.00000
    318      -0.3036      2.00000
    319      -0.2867      2.00000
    320      -0.2819      2.00000
    321      -0.2664      2.00000
    322      -0.2398      2.00000
    323      -0.2304      2.00000
    324      -0.2143      2.00000
    325      -0.2072      2.00000
    326      -0.1861      2.00000
    327      -0.1800      2.00000
    328      -0.1533      2.00000
    329      -0.1396      2.00000
    330      -0.1307      2.00000
    331      -0.1154      2.00000
    332      -0.1062      2.00000
    333      -0.0918      2.00000
    334      -0.0625      2.00000
    335      -0.0313      2.00000
    336      -0.0095      2.00000
    337       0.0031      2.00000
    338       0.0171      2.00000
    339       0.0534      2.00000
    340       0.0591      2.00000
    341       0.0699      2.00000
    342       0.0889      2.00000
    343       0.1053      2.00000
    344       0.1322      2.00000
    345       0.1546      2.00000
    346       0.1828      2.00000
    347       0.2082      2.00000
    348       0.2099      2.00000
    349       0.2269      2.00000
    350       0.2451      2.00000
    351       0.2594      2.00000
    352       0.2855      2.00000
    353       0.2978      2.00000
    354       0.3345      2.00000
    355       0.3399      2.00000
    356       0.3776      2.00000
    357       0.4098      2.00000
    358       0.4127      2.00000
    359       0.4432      2.00000
    360       0.4730      2.00000
    361       0.4910      2.00000
    362       0.5216      2.00000
    363       0.5454      2.00000
    364       0.5643      2.00000
    365       0.6369      2.00000
    366       0.6715      2.00000
    367       0.6958      2.00000
    368       0.7174      2.00000
    369       0.7309      2.00000
    370       0.8721      2.00000
    371       0.8946      2.00000
    372       0.9158      2.00000
    373       0.9636      2.00000
    374       1.0089      2.00000
    375       1.0151      2.00000
    376       1.0381      2.00000
    377       1.0681      2.00000
    378       1.0752      2.00000
    379       1.0930      2.00000
    380       1.1161      2.00000
    381       1.1398      2.00000
    382       1.1583      2.00000
    383       1.1956      2.00000
    384       1.1961      2.00000
    385       1.2122      2.00000
    386       1.2230      2.00000
    387       1.2402      2.00000
    388       1.2461      2.00000
    389       1.2673      2.00000
    390       1.2792      2.00000
    391       1.2851      2.00000
    392       1.3127      2.00000
    393       1.3185      2.00000
    394       1.3331      2.00000
    395       1.3553      2.00000
    396       1.3789      2.00000
    397       1.3927      2.00000
    398       1.4006      2.00000
    399       1.4086      2.00000
    400       1.4188      2.00000
    401       1.4375      2.00000
    402       1.4424      2.00000
    403       1.4550      2.00000
    404       1.4761      2.00000
    405       1.4837      2.00000
    406       1.4878      2.00000
    407       1.5081      2.00000
    408       1.5175      2.00000
    409       1.5439      2.00000
    410       1.5568      2.00000
    411       1.5728      2.00000
    412       1.5830      2.00000
    413       1.6014      2.00000
    414       1.6070      2.00000
    415       1.6230      2.00000
    416       1.6302      2.00000
    417       1.6551      2.00000
    418       1.6820      2.00000
    419       1.7080      2.00000
    420       1.7162      2.00000
    421       1.7252      2.00000
    422       1.7571      2.00000
    423       1.7708      2.00000
    424       1.7740      2.00000
    425       1.8008      2.00000
    426       1.8285      2.00000
    427       1.8537      2.00000
    428       1.8787      2.00000
    429       1.9255      2.00000
    430       1.9581      2.00000
    431       1.9895      2.00000
    432       2.0326      2.00000
    433       6.9628      0.00000
    434       7.8628      0.00000
    435       7.8922      0.00000
    436       8.0383      0.00000
    437       8.0900      0.00000
    438       8.1669      0.00000
    439       8.2572      0.00000
    440       8.3432      0.00000
    441       8.4048      0.00000
    442       8.4746      0.00000
    443       8.4904      0.00000
    444       8.5083      0.00000
    445       8.5330      0.00000
    446       8.5678      0.00000
    447       8.6091      0.00000
    448       8.6193      0.00000
    449       8.6473      0.00000
    450       8.6619      0.00000
    451       8.6849      0.00000
    452       8.7262      0.00000
    453       8.7579      0.00000
    454       8.7951      0.00000
    455       8.8286      0.00000
    456       8.8379      0.00000
    457       8.8640      0.00000
    458       8.8797      0.00000
    459       8.8956      0.00000
    460       8.9340      0.00000
    461       8.9558      0.00000
    462       8.9780      0.00000
    463       9.0004      0.00000
    464       9.0064      0.00000
    465       9.0212      0.00000
    466       9.0423      0.00000
    467       9.0722      0.00000
    468       9.1007      0.00000
    469       9.1082      0.00000
    470       9.1337      0.00000
    471       9.1467      0.00000
    472       9.1578      0.00000
    473       9.1647      0.00000
    474       9.1993      0.00000
    475       9.2066      0.00000
    476       9.2243      0.00000
    477       9.2347      0.00000
    478       9.2510      0.00000
    479       9.2569      0.00000
    480       9.2715      0.00000
    481       9.2821      0.00000
    482       9.2921      0.00000
    483       9.3192      0.00000
    484       9.3295      0.00000
    485       9.3476      0.00000
    486       9.3590      0.00000
    487       9.3678      0.00000
    488       9.3860      0.00000
    489       9.3963      0.00000
    490       9.4175      0.00000
    491       9.4289      0.00000
    492       9.4419      0.00000
    493       9.4662      0.00000
    494       9.4751      0.00000
    495       9.4893      0.00000
    496       9.5018      0.00000
    497       9.5167      0.00000
    498       9.5431      0.00000
    499       9.5450      0.00000
    500       9.5675      0.00000
    501       9.5760      0.00000
    502       9.5866      0.00000
    503       9.5952      0.00000
    504       9.6099      0.00000
    505       9.6130      0.00000
    506       9.6253      0.00000
    507       9.6499      0.00000
    508       9.6620      0.00000
    509       9.6846      0.00000
    510       9.6981      0.00000
    511       9.7114      0.00000
    512       9.7167      0.00000
    513       9.7220      0.00000
    514       9.7520      0.00000
    515       9.7603      0.00000
    516       9.7778      0.00000
    517       9.7924      0.00000
    518       9.8174      0.00000
    519       9.8312      0.00000
    520       9.8539      0.00000
    521       9.8584      0.00000
    522       9.8735      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.025   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.025  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.037   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16909.83595-16802.42801-15828.55988    40.63357   -14.61578   -37.50756
  Hartree  5578.79518  5617.53552  6119.17477    13.35571     3.72158   -14.71604
  E(xc)   -4053.65372 -4053.13031 -4048.87609     0.19022    -0.20522    -0.07587
  Local   -1944.13251 -2067.45650 -3498.96603   -41.98240    -0.49845    45.89677
  n-local -2183.75150 -2182.74920 -2199.56324     1.46701     0.67400    -0.59640
  augment  1164.18357  1162.56462  1165.87354    -0.97945     0.63534     0.51706
  Kinetic 15136.35749 15111.16332 15075.98365   -16.46375     9.49717     5.94685
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.13396   -50.59708   -51.02979    -3.77909    -0.79136    -0.53520
  in kB     -47.06890   -49.47752   -49.90065    -3.69547    -0.77385    -0.52335
  external pressure =      -48.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.401E+01 0.963E+02   -.113E+03 0.547E+01 -.123E+03   0.178E+02 -.947E+01 0.266E+02   0.168E-03 0.446E-04 -.916E-03
   0.107E+03 0.552E+00 0.108E+03   -.128E+03 0.677E+01 -.134E+03   0.205E+02 -.734E+01 0.264E+02   0.164E-03 -.162E-03 0.179E-02
   0.107E+03 0.269E+00 0.917E+02   -.124E+03 0.954E+01 -.117E+03   0.176E+02 -.981E+01 0.255E+02   0.711E-03 0.110E-03 -.111E-02
   -.909E+02 -.196E+01 -.997E+02   0.107E+03 -.937E+01 0.127E+03   -.162E+02 0.113E+02 -.269E+02   0.278E-03 0.243E-03 0.164E-02
   -.106E+03 -.664E+01 -.104E+03   0.124E+03 -.278E+01 0.131E+03   -.184E+02 0.946E+01 -.274E+02   -.548E-03 -.292E-03 -.174E-02
   -.885E+02 -.211E+01 -.105E+03   0.105E+03 -.850E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.162E-03 -.940E-04 -.167E-03
   -.502E+02 0.791E+02 0.964E+02   0.511E+02 -.991E+02 -.123E+03   -.933E+00 0.199E+02 0.266E+02   -.171E-03 0.754E-04 -.912E-03
   -.622E+02 0.875E+02 0.107E+03   0.663E+02 -.109E+03 -.134E+03   -.416E+01 0.212E+02 0.268E+02   -.138E-03 -.830E-05 0.170E-02
   -.560E+02 0.904E+02 0.871E+02   0.566E+02 -.111E+03 -.112E+03   -.657E+00 0.203E+02 0.251E+02   -.486E-03 0.528E-03 -.109E-02
   0.475E+02 -.746E+02 -.923E+02   -.459E+02 0.941E+02 0.119E+03   -.164E+01 -.195E+02 -.265E+02   -.263E-03 -.599E-04 0.153E-02
   0.649E+02 -.838E+02 -.105E+03   -.669E+02 0.104E+03 0.132E+03   0.197E+01 -.202E+02 -.273E+02   0.605E-03 -.414E-03 -.177E-02
   0.449E+02 -.757E+02 -.104E+03   -.442E+02 0.954E+02 0.132E+03   -.776E+00 -.198E+02 -.274E+02   0.140E-03 -.135E-03 -.154E-03
   -.421E+02 -.822E+02 0.966E+02   0.589E+02 0.923E+02 -.123E+03   -.168E+02 -.101E+02 0.268E+02   0.721E-05 -.133E-03 -.913E-03
   -.477E+02 -.873E+02 0.106E+03   0.655E+02 0.980E+02 -.134E+03   -.179E+02 -.108E+02 0.273E+02   0.445E-04 0.553E-04 0.166E-02
   -.466E+02 -.894E+02 0.956E+02   0.637E+02 0.995E+02 -.121E+03   -.171E+02 -.101E+02 0.259E+02   -.210E-03 -.737E-03 -.115E-02
   0.412E+02 0.773E+02 -.103E+03   -.583E+02 -.846E+02 0.130E+03   0.171E+02 0.725E+01 -.273E+02   -.210E-03 -.189E-03 0.154E-02
   0.456E+02 0.897E+02 -.973E+02   -.630E+02 -.995E+02 0.125E+03   0.174E+02 0.973E+01 -.273E+02   -.243E-03 0.510E-03 -.150E-02
   0.413E+02 0.769E+02 -.106E+03   -.587E+02 -.859E+02 0.134E+03   0.174E+02 0.899E+01 -.277E+02   0.858E-05 0.219E-03 -.219E-03
   -.916E+02 -.640E+01 0.974E+02   0.109E+03 -.248E+01 -.125E+03   -.174E+02 0.887E+01 0.272E+02   0.218E-04 0.769E-04 -.243E-03
   -.899E+02 -.749E+01 0.106E+03   0.106E+03 -.312E+01 -.135E+03   -.157E+02 0.106E+02 0.288E+02   0.299E-03 -.623E-04 -.748E-03
   -.933E+02 -.280E+01 0.969E+02   0.111E+03 -.675E+01 -.123E+03   -.172E+02 0.954E+01 0.262E+02   -.513E-03 -.157E-03 0.147E-02
   0.850E+02 -.110E+01 -.106E+03   -.101E+03 0.118E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   0.131E-03 -.678E-04 -.968E-03
   0.919E+02 -.961E+01 -.855E+02   -.107E+03 0.208E+02 0.113E+03   0.150E+02 -.112E+02 -.271E+02   0.272E-03 -.122E-03 -.769E-04
   0.858E+02 0.302E+01 -.106E+03   -.102E+03 0.735E+01 0.134E+03   0.164E+02 -.104E+02 -.282E+02   0.583E-03 0.148E-03 0.108E-02
   0.539E+02 -.793E+02 0.968E+02   -.546E+02 0.994E+02 -.124E+03   0.656E+00 -.201E+02 0.271E+02   -.534E-04 -.973E-04 -.285E-03
   0.563E+02 -.742E+02 0.104E+03   -.549E+02 0.936E+02 -.133E+03   -.144E+01 -.193E+02 0.281E+02   0.292E-04 0.149E-03 -.657E-03
   0.505E+02 -.797E+02 0.971E+02   -.506E+02 0.993E+02 -.124E+03   0.139E+00 -.196E+02 0.264E+02   0.402E-03 -.426E-03 0.148E-02
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.942E+02 0.133E+03   0.147E+01 0.193E+02 -.272E+02   -.132E-03 0.351E-04 -.886E-03
   -.431E+02 0.813E+02 -.799E+02   0.406E+02 -.100E+03 0.106E+03   0.241E+01 0.190E+02 -.263E+02   -.515E-04 -.219E-04 -.120E-03
   -.459E+02 0.748E+02 -.106E+03   0.449E+02 -.944E+02 0.134E+03   0.106E+01 0.196E+02 -.283E+02   -.440E-03 0.443E-03 0.112E-02
   0.412E+02 0.861E+02 0.968E+02   -.580E+02 -.983E+02 -.124E+03   0.167E+02 0.122E+02 0.268E+02   -.545E-04 -.353E-04 -.261E-03
   0.465E+02 0.846E+02 0.104E+03   -.639E+02 -.945E+02 -.131E+03   0.173E+02 0.964E+01 0.265E+02   -.465E-03 0.575E-05 -.733E-03
   0.450E+02 0.832E+02 0.951E+02   -.621E+02 -.934E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   0.715E-04 0.563E-03 0.147E-02
   -.443E+02 -.749E+02 -.105E+03   0.620E+02 0.838E+02 0.132E+03   -.177E+02 -.888E+01 -.270E+02   0.531E-04 -.332E-05 -.900E-03
   -.513E+02 -.549E+02 -.886E+02   0.681E+02 0.623E+02 0.114E+03   -.168E+02 -.755E+01 -.259E+02   0.103E-03 0.260E-03 -.379E-04
   -.426E+02 -.786E+02 -.105E+03   0.602E+02 0.879E+02 0.133E+03   -.176E+02 -.926E+01 -.281E+02   -.143E-03 -.579E-03 0.113E-02
   -.654E+02 -.235E+02 -.526E+01   0.911E+02 0.426E+02 0.559E+01   -.257E+02 -.191E+02 -.322E+00   -.603E-04 0.110E-03 -.134E-02
   -.681E+02 -.247E+02 0.780E+01   0.933E+02 0.448E+02 -.733E+01   -.253E+02 -.202E+02 -.440E+00   -.275E-03 -.103E-03 0.113E-02
   -.639E+02 -.232E+02 -.585E+01   0.897E+02 0.422E+02 0.644E+01   -.258E+02 -.190E+02 -.569E+00   0.657E-05 0.247E-03 0.613E-04
   0.645E+02 0.240E+02 -.108E+01   -.905E+02 -.428E+02 0.860E+00   0.260E+02 0.188E+02 0.224E+00   0.331E-04 0.286E-04 0.797E-03
   0.718E+02 0.248E+02 0.798E+01   -.972E+02 -.451E+02 -.885E+01   0.255E+02 0.202E+02 0.883E+00   0.907E-04 -.112E-03 -.133E-02
   0.632E+02 0.241E+02 -.187E+01   -.890E+02 -.433E+02 0.194E+01   0.257E+02 0.192E+02 -.786E-01   -.175E-05 -.161E-03 0.750E-03
   0.521E+02 -.414E+02 -.509E+01   -.815E+02 0.542E+02 0.520E+01   0.294E+02 -.128E+02 -.115E+00   -.408E-04 0.631E-04 -.134E-02
   0.577E+02 -.326E+02 0.710E+01   -.876E+02 0.451E+02 -.733E+01   0.299E+02 -.124E+02 0.260E+00   0.921E-04 0.111E-03 0.118E-02
   0.509E+02 -.452E+02 -.397E+01   -.802E+02 0.580E+02 0.452E+01   0.293E+02 -.128E+02 -.561E+00   -.308E-03 -.655E-04 0.696E-04
   -.524E+02 0.486E+02 -.241E+01   0.816E+02 -.614E+02 0.224E+01   -.292E+02 0.128E+02 0.167E+00   0.157E-03 0.361E-07 0.758E-03
   -.540E+02 0.341E+02 0.848E+01   0.848E+02 -.454E+02 -.914E+01   -.307E+02 0.113E+02 0.685E+00   0.256E-03 -.361E-04 -.136E-02
   -.527E+02 0.434E+02 -.236E+01   0.822E+02 -.561E+02 0.237E+01   -.295E+02 0.127E+02 -.111E-01   0.151E-03 0.135E-03 0.776E-03
   0.113E+02 0.660E+02 -.870E+00   -.756E+01 -.978E+02 0.618E+00   -.371E+01 0.318E+02 0.253E+00   0.642E-04 -.575E-04 -.130E-02
   -.653E+01 0.633E+02 0.149E+02   0.118E+02 -.950E+02 -.151E+02   -.529E+01 0.317E+02 0.199E+00   0.650E-04 0.255E-04 0.117E-02
   0.115E+02 0.675E+02 -.442E+01   -.783E+01 -.994E+02 0.465E+01   -.368E+01 0.318E+02 -.233E+00   0.255E-03 -.249E-03 0.297E-04
   -.915E+01 -.691E+02 -.104E+02   0.563E+01 0.101E+03 0.110E+02   0.352E+01 -.319E+02 -.549E+00   0.198E-03 0.324E-04 0.889E-03
   -.397E+01 -.676E+02 0.244E+01   -.131E+01 0.995E+02 -.243E+01   0.528E+01 -.319E+02 -.310E-01   0.592E-04 0.416E-04 -.140E-02
   -.104E+02 -.669E+02 -.419E+01   0.657E+01 0.988E+02 0.454E+01   0.379E+01 -.319E+02 -.360E+00   -.984E-04 0.734E-04 0.740E-03
   -.858E+02 0.126E+02 -.216E+00   0.114E+03 0.216E+01 -.765E+00   -.285E+02 -.148E+02 0.992E+00   0.343E-04 0.587E-05 -.123E-02
   -.856E+02 0.664E+01 0.318E+02   0.114E+03 0.851E+01 -.355E+02   -.281E+02 -.152E+02 0.366E+01   0.310E-03 0.124E-03 0.113E-02
   -.864E+02 0.113E+02 -.761E+00   0.115E+03 0.363E+01 0.297E-01   -.285E+02 -.149E+02 0.726E+00   -.896E-04 0.125E-03 -.141E-04
   0.849E+02 -.169E+02 -.171E+01   -.113E+03 0.218E+01 0.754E+00   0.285E+02 0.147E+02 0.975E+00   0.758E-04 0.101E-03 0.666E-03
   0.649E+02 0.321E+01 -.990E+01   -.908E+02 -.198E+02 0.118E+02   0.261E+02 0.166E+02 -.190E+01   0.360E-03 -.141E-03 -.125E-02
   0.858E+02 -.137E+02 -.286E-01   -.114E+03 -.110E+01 -.481E+00   0.284E+02 0.148E+02 0.520E+00   0.715E-04 -.982E-04 0.787E-03
   0.325E+02 -.802E+02 0.131E+01   -.595E+02 0.974E+02 -.244E+01   0.270E+02 -.172E+02 0.113E+01   -.377E-04 0.669E-05 -.122E-02
   0.389E+02 -.732E+02 0.168E+02   -.663E+02 0.900E+02 -.193E+02   0.274E+02 -.167E+02 0.248E+01   0.927E-04 -.268E-04 0.101E-02
   0.331E+02 -.813E+02 0.168E+01   -.602E+02 0.986E+02 -.272E+01   0.271E+02 -.173E+02 0.106E+01   0.443E-04 -.219E-03 0.545E-04
   -.330E+02 0.852E+02 -.106E+01   0.602E+02 -.103E+03 0.123E+00   -.272E+02 0.176E+02 0.961E+00   -.284E-03 -.143E-04 0.707E-03
   -.450E+02 0.593E+02 -.305E+01   0.726E+02 -.735E+02 0.464E+01   -.277E+02 0.143E+02 -.158E+01   0.326E-04 0.211E-03 -.124E-02
   -.311E+02 0.811E+02 -.293E+01   0.582E+02 -.983E+02 0.276E+01   -.271E+02 0.172E+02 0.185E+00   0.409E-04 0.619E-04 0.745E-03
   0.551E+02 0.679E+02 -.487E+01   -.565E+02 -.100E+03 0.450E+01   0.148E+01 0.321E+02 0.384E+00   0.106E-03 0.428E-04 -.128E-02
   0.572E+02 0.736E+02 0.380E+01   -.587E+02 -.106E+03 -.345E+01   0.136E+01 0.320E+02 -.377E+00   0.853E-04 -.312E-03 0.949E-03
   0.538E+02 0.685E+02 -.147E+01   -.552E+02 -.101E+03 0.128E+01   0.142E+01 0.321E+02 0.193E+00   0.220E-03 0.127E-03 0.979E-04
   -.540E+02 -.665E+02 0.917E+01   0.554E+02 0.984E+02 -.116E+02   -.143E+01 -.319E+02 0.249E+01   0.900E-04 0.758E-04 0.632E-03
   -.398E+02 -.573E+02 0.845E+01   0.394E+02 0.888E+02 -.895E+01   0.300E+00 -.316E+02 0.458E+00   -.377E-03 -.115E-03 -.128E-02
   -.546E+02 -.680E+02 0.109E+01   0.559E+02 0.100E+03 -.189E+01   -.138E+01 -.320E+02 0.811E+00   -.683E-04 0.498E-04 0.777E-03
   -.213E+00 0.242E+00 0.267E+02   0.233E+00 -.238E-01 -.596E+02   -.199E-01 -.218E+00 0.329E+02   -.501E-04 -.911E-04 -.106E-02
   -.370E+02 -.757E+02 0.162E+02   0.480E+02 0.103E+03 -.282E+02   -.109E+02 -.273E+02 0.116E+02   -.189E-03 -.346E-03 0.624E-03
   0.104E+00 0.452E+00 0.399E+02   -.263E+00 -.473E+00 -.725E+02   0.159E+00 0.259E-01 0.327E+02   -.620E-04 0.642E-04 0.738E-03
   0.509E+00 -.115E+01 0.170E+02   -.426E+00 0.207E+01 -.498E+02   -.859E-01 -.927E+00 0.328E+02   -.157E-03 -.110E-03 0.938E-03
   0.114E+02 0.230E+02 -.423E+01   -.303E+02 -.568E+02 -.688E+01   0.189E+02 0.338E+02 0.112E+02   -.239E-03 -.783E-04 -.221E-02
   -.421E-01 0.418E+00 0.306E+02   -.705E-02 -.399E+00 -.635E+02   0.488E-01 -.200E-01 0.329E+02   -.517E-04 -.256E-04 0.902E-03
   0.105E+03 0.450E+02 -.432E+01   -.104E+03 -.458E+02 0.434E+01   -.193E+01 0.823E+00 -.120E-01   0.120E-03 0.188E-03 -.203E-02
   0.113E+03 0.724E+02 0.103E+02   -.110E+03 -.721E+02 -.107E+02   -.270E+01 -.554E+00 0.349E+00   -.291E-03 -.131E-03 0.198E-02
   0.109E+03 0.512E+02 0.137E+02   -.107E+03 -.519E+02 -.129E+02   -.194E+01 0.721E+00 -.773E+00   0.475E-03 0.126E-02 0.113E-03
   -.110E+03 -.479E+02 -.964E+01   0.108E+03 0.487E+02 0.923E+01   0.197E+01 -.811E+00 0.418E+00   0.240E-03 0.228E-03 0.130E-02
   -.113E+03 -.552E+02 0.102E+01   0.110E+03 0.541E+02 -.636E+00   0.285E+01 0.101E+01 -.340E+00   -.169E-03 -.798E-04 -.275E-02
   -.109E+03 -.491E+02 0.701E+01   0.107E+03 0.498E+02 -.654E+01   0.198E+01 -.752E+00 -.483E+00   -.346E-03 -.505E-03 0.146E-02
   -.954E+02 0.700E+02 -.245E+01   0.950E+02 -.678E+02 0.248E+01   0.324E+00 -.213E+01 -.201E-01   -.282E-03 -.741E-04 -.188E-02
   -.893E+02 0.448E+02 0.225E+02   0.896E+02 -.431E+02 -.229E+02   -.233E+00 -.167E+01 0.323E+00   0.621E-03 0.163E-03 0.198E-02
   -.969E+02 0.707E+02 0.127E+02   0.968E+02 -.687E+02 -.119E+02   0.194E+00 -.203E+01 -.733E+00   -.139E-02 0.322E-04 0.168E-03
   0.903E+02 -.761E+02 -.112E+02   -.901E+02 0.739E+02 0.107E+02   -.171E+00 0.212E+01 0.430E+00   -.155E-03 -.211E-03 0.113E-02
   0.134E+03 -.798E+02 0.746E+01   -.130E+03 0.773E+02 -.714E+01   -.380E+01 0.259E+01 -.305E+00   0.583E-03 -.306E-03 -.263E-02
   0.955E+02 -.692E+02 0.568E+01   -.952E+02 0.671E+02 -.520E+01   -.308E+00 0.208E+01 -.476E+00   0.586E-03 -.777E-04 0.147E-02
   -.111E+02 -.118E+03 -.148E+01   0.947E+01 0.117E+03 0.156E+01   0.162E+01 0.135E+01 -.710E-01   0.105E-03 -.266E-03 -.187E-02
   0.215E+02 -.106E+03 0.187E+02   -.221E+02 0.104E+03 -.192E+02   0.553E+00 0.121E+01 0.420E+00   -.326E-03 0.143E-03 0.200E-02
   -.958E+01 -.119E+03 0.132E+02   0.794E+01 0.118E+03 -.125E+02   0.163E+01 0.124E+01 -.698E+00   0.726E-03 -.129E-02 0.215E-03
   0.131E+02 0.115E+03 -.175E+02   -.114E+02 -.114E+03 0.169E+02   -.173E+01 -.125E+01 0.629E+00   -.321E-03 -.251E-03 0.145E-02
   -.226E+02 0.137E+03 0.765E+01   0.219E+02 -.133E+03 -.748E+01   0.529E+00 -.399E+01 -.131E+00   -.371E-03 0.488E-03 -.287E-02
   0.124E+02 0.118E+03 0.611E+01   -.108E+02 -.117E+03 -.561E+01   -.165E+01 -.131E+01 -.503E+00   -.330E-03 0.520E-03 0.134E-02
   0.731E+00 0.157E+01 -.607E+02   -.424E+00 -.165E+01 0.602E+02   -.305E+00 0.650E-01 0.521E+00   -.169E-03 0.939E-04 0.294E-02
   -.648E+01 0.504E+01 -.465E+02   0.629E+01 -.504E+01 0.472E+02   0.200E+00 -.212E-01 -.638E+00   -.105E-03 -.222E-04 -.172E-02
   0.131E+01 0.134E+01 -.559E+02   -.126E+01 -.132E+01 0.562E+02   -.493E-01 -.233E-01 -.308E+00   0.198E-04 0.539E-04 -.107E-02
   0.205E+01 0.144E+02 0.415E+02   -.197E+01 -.142E+02 -.422E+02   -.107E+00 -.241E+00 0.671E+00   0.475E-03 0.313E-04 0.331E-02
   0.135E+01 -.353E+01 0.594E+02   -.158E+01 0.353E+01 -.587E+02   0.209E+00 0.533E-02 -.682E+00   0.249E-03 -.280E-04 -.223E-02
   -.338E+00 -.877E-01 0.485E+02   0.365E+00 0.854E-01 -.484E+02   -.269E-01 0.417E-02 -.293E-01   0.442E-04 0.369E-04 -.109E-02
   0.496E+01 0.157E+01 -.672E+02   -.483E+01 -.156E+01 0.670E+02   -.132E+00 -.119E-01 0.190E+00   0.193E-03 0.513E-04 -.108E-02
   0.571E+01 -.118E+02 -.389E+02   -.596E+01 0.117E+02 0.385E+02   0.201E+00 0.202E+00 0.328E+00   0.298E-03 -.551E-05 -.886E-03
   0.347E+00 0.199E+01 -.428E+02   -.353E+00 -.197E+01 0.437E+02   0.675E-02 -.237E-01 -.902E+00   0.118E-03 0.552E-04 0.208E-02
   -.561E+01 0.195E+01 0.396E+02   0.559E+01 -.197E+01 -.401E+02   0.213E-01 0.178E-01 0.461E+00   -.839E-04 0.147E-03 -.131E-02
   -.122E+02 0.204E+02 0.557E+02   0.122E+02 -.202E+02 -.566E+02   0.712E-01 -.277E+00 0.861E+00   -.266E-03 0.362E-04 -.692E-03
   -.119E+01 -.211E+01 0.604E+02   0.115E+01 0.209E+01 -.598E+02   0.297E-01 0.212E-01 -.620E+00   0.112E-04 -.231E-04 0.193E-02
   0.102E+02 0.408E+02 -.194E+01   -.112E+02 -.400E+02 0.208E+01   0.992E+00 -.753E+00 -.148E+00   0.809E-04 -.117E-04 -.970E-03
   0.831E+01 0.290E+02 0.153E+02   -.937E+01 -.284E+02 -.153E+02   0.114E+01 -.591E+00 -.749E-02   0.519E-03 -.497E-04 0.911E-03
   0.101E+02 0.403E+02 -.229E+01   -.111E+02 -.396E+02 0.299E+01   0.930E+00 -.755E+00 -.721E+00   0.194E-03 0.270E-04 -.999E-04
   -.780E+01 -.441E+02 -.287E+01   0.888E+01 0.432E+02 0.290E+01   -.107E+01 0.869E+00 -.576E-01   0.180E-03 0.114E-03 0.661E-03
   -.198E+02 -.437E+02 -.146E+01   0.216E+02 0.426E+02 0.118E+01   -.170E+01 0.978E+00 0.421E+00   0.519E-03 -.426E-03 -.974E-03
   -.952E+01 -.419E+02 -.638E+00   0.105E+02 0.411E+02 0.101E+01   -.100E+01 0.745E+00 -.395E+00   -.127E-03 -.298E-04 0.666E-03
   -.407E+02 -.129E+02 -.150E+01   0.405E+02 0.116E+02 0.163E+01   0.181E+00 0.130E+01 -.143E+00   -.944E-04 0.343E-04 -.965E-03
   -.390E+02 -.655E+01 0.123E+02   0.389E+02 0.541E+01 -.125E+02   0.872E-01 0.124E+01 0.270E+00   -.194E-03 0.232E-03 0.710E-03
   -.405E+02 -.117E+02 -.238E+01   0.403E+02 0.105E+02 0.311E+01   0.223E+00 0.120E+01 -.726E+00   -.175E-03 0.137E-03 0.370E-04
   0.432E+02 0.139E+02 0.137E+00   -.430E+02 -.127E+02 -.121E+00   -.284E+00 -.122E+01 -.456E-01   -.173E-03 -.246E-04 0.620E-03
   0.487E+02 0.752E+01 0.446E+00   -.487E+02 -.560E+01 -.543E+00   0.202E-01 -.179E+01 0.242E+00   0.282E-03 0.443E-03 -.878E-03
   0.414E+02 0.122E+02 -.129E+01   -.412E+02 -.110E+02 0.162E+01   -.138E+00 -.124E+01 -.351E+00   0.880E-04 -.146E-03 0.658E-03
   0.316E+02 -.280E+02 -.331E+01   -.304E+02 0.284E+02 0.345E+01   -.116E+01 -.490E+00 -.154E+00   0.322E-04 0.402E-05 -.979E-03
   0.267E+02 -.223E+02 0.705E+01   -.260E+02 0.227E+02 -.777E+01   -.744E+00 -.434E+00 0.819E+00   -.296E-03 -.366E-03 0.681E-03
   0.306E+02 -.311E+02 -.112E+01   -.294E+02 0.315E+02 0.169E+01   -.122E+01 -.428E+00 -.587E+00   -.671E-04 -.176E-03 -.905E-04
   -.309E+02 0.305E+02 -.898E+00   0.296E+02 -.310E+02 0.797E+00   0.124E+01 0.520E+00 0.111E+00   0.964E-05 -.105E-03 0.606E-03
   -.247E+02 0.286E+02 0.666E+01   0.238E+02 -.298E+02 -.617E+01   0.702E+00 0.102E+01 -.432E+00   -.687E-03 -.495E-03 -.917E-03
   -.316E+02 0.295E+02 -.116E+01   0.304E+02 -.300E+02 0.161E+01   0.117E+01 0.493E+00 -.467E+00   0.470E-04 0.178E-03 0.671E-03
   0.464E+00 0.102E+01 -.786E+02   -.504E+00 -.123E+01 0.865E+02   0.269E-01 0.196E+00 -.782E+01   -.378E-04 -.170E-04 0.322E-03
   -.887E+01 -.139E+02 -.736E+02   0.102E+02 0.162E+02 0.813E+02   -.117E+01 -.194E+01 -.780E+01   0.981E-05 0.684E-04 -.348E-03
   -.135E+00 0.697E-02 -.757E+02   0.147E+00 -.733E-02 0.835E+02   -.119E-01 -.154E-02 -.785E+01   -.693E-05 -.696E-05 -.191E-04
   0.202E-01 0.465E+00 -.755E+02   -.307E-01 -.514E+00 0.833E+02   0.862E-02 0.453E-01 -.786E+01   -.109E-04 -.182E-04 -.107E-03
   -.201E+02 -.336E+02 0.511E+02   0.225E+02 0.384E+02 -.570E+02   -.253E+01 -.477E+01 0.570E+01   -.141E-04 0.606E-04 -.383E-03
   -.206E+00 0.247E+00 -.747E+02   0.232E+00 -.268E+00 0.825E+02   -.208E-01 0.292E-01 -.781E+01   -.104E-04 0.159E-05 0.242E-03
   0.156E+02 0.332E+02 -.326E+02   -.179E+02 -.390E+02 0.360E+02   0.243E+01 0.621E+01 -.330E+01   0.914E-04 0.300E-03 -.134E-03
 -----------------------------------------------------------------------------------------------
   -.137E+01 -.585E+01 -.115E+03   0.213E-13 0.355E-12 0.583E-12   0.136E+01 0.586E+01 0.115E+03   0.830E-03 -.848E-03 0.994E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84427      0.70462      0.42447         0.006181      0.001878      0.009746
      2.64745      0.62495      7.41309         0.062105     -0.014667      0.001770
      2.82457      0.68546     14.23894         0.019742     -0.002545      0.001403
      1.87876      7.54952      6.39643         0.028624     -0.000252      0.014163
      1.98162      7.57477     13.27382         0.071979      0.032578     -0.078924
      1.88603      7.55740     20.20665         0.004447      0.004140      0.008901
      7.57544      2.12536      0.43607        -0.004979      0.004291      0.011167
      7.70878      2.05428      7.42271        -0.016172      0.048178     -0.005010
      7.53928      2.10779     14.25953        -0.032712      0.009106      0.016359
     -2.63144      6.11956      6.35817        -0.028456      0.025706      0.028064
     -2.83564      6.19672     13.25005        -0.035666      0.015763     -0.083979
     -2.70191      6.14035     20.19571        -0.008942      0.000941      0.009015
      3.95508      5.47540      0.41957        -0.000851     -0.007982      0.010930
      3.98373      5.48526      7.33607        -0.017339     -0.084637     -0.018422
      3.94227      5.44377     14.24362        -0.011936     -0.038991     -0.021246
      0.84881      2.97260      6.42461        -0.004776     -0.040001      0.011181
      0.80443      2.76584     13.29441        -0.010604     -0.093222      0.016210
      0.83575      2.88823     20.20973         0.003838     -0.002133      0.015270
      1.95160      7.63763      3.89546        -0.005052     -0.006121      0.014672
      1.82968      7.53497     10.77341         0.141876      0.000973     -0.054041
      1.93507      7.59834     17.70602        -0.012663     -0.005930      0.014282
      2.93371      0.74808      2.92646        -0.007424     -0.007282      0.010153
      2.93667      0.75614      9.89052         0.117102      0.000080     -0.010821
      2.89245      0.71452     16.74237        -0.008837     -0.004596     -0.006708
     -2.72287      6.16763      3.85896         0.006172     -0.000896      0.021852
     -2.66774      6.12613     10.76223        -0.056090      0.080494     -0.049529
     -2.74210      6.15117     17.69404         0.008205     -0.007682      0.013100
      7.46933      2.17122      2.93543         0.007222     -0.003123      0.010969
      7.40692      2.18567      9.89570        -0.095996      0.047971     -0.014994
      7.46118      2.15652     16.75806         0.003698     -0.003947      0.008359
      0.84861      2.74778      3.92276        -0.006735      0.001848      0.009828
      0.78828      2.72117     10.82680        -0.048079     -0.253759      0.064119
      0.82637      2.81107     17.70930         0.000359      0.011546      0.024899
      3.97522      5.42311      2.92089        -0.004031      0.013437      0.014187
      3.95284      5.48228      9.84397        -0.003663     -0.113585     -0.039053
      3.95744      5.40585     16.74932         0.007813      0.025823     -0.017814
     -0.82610      4.03929      1.68805         0.002820      0.002711      0.001855
     -0.83541      4.04348      8.65677        -0.013057     -0.031420      0.032830
     -0.84419      4.01990     15.49838         0.004919     -0.002609      0.011891
      5.64996      4.26784      5.10922         0.001573      0.008058      0.004586
      5.62943      4.23469     11.99809         0.019114     -0.059241      0.005014
      5.63139      4.25146     18.94537        -0.006722     -0.002622     -0.004564
      1.72609      5.54946      1.67995        -0.005075      0.001513      0.000216
      1.72566      5.56602      8.57321         0.025868     -0.017458      0.033011
      1.71275      5.52870     15.50031        -0.004673      0.007808     -0.001826
      3.08024      2.76372      5.15816        -0.008662     -0.005701     -0.002352
      3.06053      2.75094     12.03680         0.046881     -0.048613      0.018669
      3.07059      2.75753     18.94209         0.004130     -0.000700     -0.000821
     -0.84777      7.01444      1.65867         0.000454     -0.006032      0.000092
     -0.89179      7.00928      8.59988         0.030360     -0.004917     -0.001344
     -0.87901      6.98685     15.47488         0.004140     -0.010673      0.004127
      5.67235      1.31791      5.17349         0.006170     -0.009249      0.007417
      5.62379      1.26407     12.05790         0.001724      0.013210     -0.019462
      5.64477      1.29060     18.95785        -0.001826      0.003511     -0.000493
      5.04194      1.05185      1.61457        -0.004579     -0.001961      0.008590
      4.94669      1.06257      8.44224         0.076696     -0.032891     -0.017356
      5.01472      1.02457     15.43706        -0.005333     -0.002787     -0.005159
     -0.24089      7.28592      5.09667         0.004812     -0.003556      0.019608
     -0.22312      7.20805     12.13432         0.144975     -0.038978      0.005580
     -0.24393      7.25171     18.91704        -0.003328      0.000248      0.010970
      6.16545      3.85319      1.61742         0.002634     -0.002231      0.008363
      6.17543      3.80868      8.47469        -0.010073      0.096379     -0.035474
      6.14966      3.84146     15.43680         0.003364      0.002244      0.011614
     -1.34056      4.42827      5.05905        -0.005876      0.014088      0.024749
     -1.37856      4.47916     12.11571        -0.007233      0.114190      0.006648
     -1.36288      4.44318     18.92392        -0.001087     -0.001333      0.010621
      3.16287      3.42278      1.64751         0.001343      0.005617      0.012572
      3.16898      3.45050      8.59544        -0.105127     -0.099487     -0.023424
      3.14822      3.40192     15.47142        -0.002777      0.006351      0.003269
      1.63872      4.88566      5.03034        -0.009655     -0.010619      0.021170
      1.57230      4.81473     12.02887        -0.098416     -0.118634     -0.037281
      1.62566      4.87776     18.90533         0.003385      0.003898      0.008789
      0.01462      0.01521      1.90745         0.000030     -0.000231     -0.007082
      4.66694      8.07794      9.16109         0.110099      0.121402     -0.355231
      4.76800      8.27213     15.71693         0.000436      0.004695      0.004288
      0.01888      0.00871      5.35224        -0.002976     -0.008038      0.054018
      9.50205     -0.03546     12.13916         0.002945      0.002966      0.118987
      0.00663      0.00980     19.16980        -0.000397     -0.001285     -0.006763
      1.20429      2.08741      1.66297         0.001429      0.000612      0.006442
      1.16544      2.10206      8.58359        -0.145300     -0.245115      0.031683
      1.19566      2.07444     15.53830         0.000386     -0.010243      0.022151
      3.58796      6.22760      5.08232        -0.009321     -0.023572      0.011456
      3.50698      6.07047     12.04976        -0.039577     -0.109100      0.038755
      3.58290      6.20980     18.95358         0.001680      0.001025     -0.004995
      7.17342      0.01731      1.65603        -0.000840      0.000542      0.002082
      7.11268      0.01258      8.57456         0.046571      0.025160     -0.065245
      7.15166      0.00127     15.52510         0.019396      0.000953     -0.009542
      2.39407      0.01911      5.08091         0.010678      0.004298      0.004303
      2.59978     -0.03354     12.03860         0.109697      0.029865      0.017018
      2.39965      0.00847     18.95395        -0.001206     -0.001914     -0.002500
     -3.56959      6.21562      1.64342         0.000271     -0.001522      0.004547
     -3.42493      6.19266      8.51575        -0.113109      0.077825     -0.049442
      5.96873      6.20089     15.51582        -0.010832      0.019582     -0.018050
     -1.18160      2.06888      5.09847         0.000644      0.015958      0.002737
      8.14735      2.24753     12.05736        -0.171660      0.087311      0.027276
     -1.19073      2.08198     18.96009        -0.000410     -0.001612      0.001583
      0.03147      5.52063      6.80983         0.001321     -0.015192      0.030956
      0.01209      5.49039     13.83066         0.017545     -0.024879      0.015710
      0.01841      5.52232     20.68205        -0.000409     -0.000932      0.001139
      4.76591      2.84799      6.79255        -0.018775      0.000638     -0.005337
      4.75095      2.77407     13.77134        -0.021908      0.004498      0.023389
      4.77464      2.78135     20.65737        -0.000275      0.001797      0.001311
      4.80166      2.76282      3.37861        -0.001822     -0.001364      0.001889
      4.78472      2.71709     10.26628        -0.041307      0.038524     -0.034709
      4.78695      2.75666     17.24479         0.000875     -0.002105     -0.005764
      0.00247      5.56289      3.35249        -0.000295     -0.000711      0.004358
     -0.00111      5.56910     10.28980         0.005701      0.010227     -0.009340
     -0.00854      5.52495     17.23036        -0.003581      0.004512      0.005224
      3.68821      0.27270      1.65549         0.000184      0.007222     -0.015883
      3.61115      0.26444      8.57444         0.087491     -0.020723      0.022296
      3.66044      0.24696     15.48208         0.001145      0.009406     -0.019037
      1.11878      8.05493      5.13863         0.004289      0.015639     -0.023627
      1.11950      8.01060     12.06194         0.088197     -0.106474      0.131598
      1.10907      8.03221     18.95204         0.008475     -0.006486     -0.018184
      7.51618      3.06932      1.66906        -0.005706     -0.002533     -0.014492
      7.53103      3.04429      8.60141         0.017915      0.101439      0.011242
      7.49660      3.05393     15.49788        -0.023996      0.001625      0.005976
     -2.68362      5.22395      5.09049        -0.013147     -0.010184     -0.029451
     -2.74476      5.24159     12.03096         0.072312      0.142734      0.144203
     -2.71552      5.22501     18.94493         0.002745      0.010670     -0.021360
      3.16942      4.98501      1.66852         0.003185     -0.005193     -0.014190
      3.17435      5.01300      8.56992        -0.065464     -0.031102      0.099634
      3.15628      4.96380     15.50153         0.005632     -0.014069     -0.018293
      1.63371      3.32593      5.12803        -0.007094     -0.022093      0.011005
      1.59743      3.25027     12.04965        -0.192743     -0.121708      0.065678
      1.62500      3.31593     18.94637        -0.011045     -0.004879     -0.014635
     -4.76032      8.25635      6.33076        -0.013833     -0.016438      0.000162
      0.11238      0.23618     13.06979         0.144269      0.317400     -0.131297
      0.00813      0.00976     20.14871        -0.000296     -0.001942      0.000982
      0.01359      0.00923      2.88566        -0.001842     -0.002923      0.002390
      0.29100      0.60152     11.46291        -0.105678     -0.003719     -0.159331
      4.77097      8.26894     16.69755         0.005083      0.008304     -0.050033
      4.34602      7.24742      9.59397         0.093995      0.349933      0.094596
 -----------------------------------------------------------------------------------
    total drift:                               -0.002770      0.004546     -0.003382


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.05826530 eV

  energy  without entropy=     -941.05826530  energy(sigma->0) =     -941.05826530
 
 d Force = 0.4234866E-01[ 0.341E-01, 0.506E-01]  d Energy = 0.4238123E-01-0.326E-04
 d Force = 0.3206182E+01[ 0.315E+01, 0.326E+01]  d Ewald  = 0.3206169E+01 0.137E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.13396     -3.77909     -0.53520
     -3.77909    -50.59708     -0.79136
     -0.53520     -0.79136    -51.02979
  FORCES: max atom, RMS     0.391215    0.094238
  FORCE total and by dimension    1.086811    0.355231
  Stress total and by dimension   86.668165   51.029788
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.570E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8936
 eigenvalue spectrum of G is  2.0561  0.4172  0.2074


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.99 KBytes
  max/ min on nodes  :       5759.62       4783.43

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.51: real time   13.57


----------------------------------------- Iteration   12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2946980E-01  (-0.5243913E+00)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8822166 magnetization 

 Broyden mixing:
  rms(total) = 0.61886E-01    rms(broyden)= 0.61682E-01
  rms(prec ) = 0.63127E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.30578482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79526253
  PAW double counting   =    101772.66677370  -101769.04505543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8040.01595337
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.08773431 eV

  energy without entropy =     -941.08773431  energy(sigma->0) =     -941.08773431


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1348761E-01  (-0.1627499E-01)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8824914 magnetization 

 Broyden mixing:
  rms(total) = 0.26960E-01    rms(broyden)= 0.26900E-01
  rms(prec ) = 0.28156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0204
  1.0204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.32855382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79608307
  PAW double counting   =    101787.69205665  -101784.08402722
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.99380365
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.10122192 eV

  energy without entropy =     -941.10122192  energy(sigma->0) =     -941.10122192


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  5102
 total energy-change (2. order) : 0.1333384E-02  (-0.5132232E-03)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8817848 magnetization 

 Broyden mixing:
  rms(total) = 0.15849E-01    rms(broyden)= 0.15840E-01
  rms(prec ) = 0.16591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5874
  1.0172  2.1576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.48468423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80643554
  PAW double counting   =    101789.97447238  -101786.37264272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.84049257
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09988853 eV

  energy without entropy =     -941.09988853  energy(sigma->0) =     -941.09988853


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4400
 total energy-change (2. order) : 0.2494293E-03  (-0.3205906E-03)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8809299 magnetization 

 Broyden mixing:
  rms(total) = 0.51763E-02    rms(broyden)= 0.51696E-02
  rms(prec ) = 0.54893E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3834
  2.1803  0.9850  0.9850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.57035115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81166851
  PAW double counting   =    101792.17848414  -101788.58026257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.75620109
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09963911 eV

  energy without entropy =     -941.09963911  energy(sigma->0) =     -941.09963911


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6385
 total energy-change (2. order) : 0.8571689E-04  (-0.2546430E-04)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8807927 magnetization 

 Broyden mixing:
  rms(total) = 0.21274E-02    rms(broyden)= 0.21261E-02
  rms(prec ) = 0.22346E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3960
  2.3838  1.1266  1.1266  0.9469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.54391235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80950894
  PAW double counting   =    101792.39547375  -101788.79531506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78233173
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09955339 eV

  energy without entropy =     -941.09955339  energy(sigma->0) =     -941.09955339


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  6574
 total energy-change (2. order) :-0.3440829E-05  (-0.8324505E-05)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8806738 magnetization 

 Broyden mixing:
  rms(total) = 0.98267E-03    rms(broyden)= 0.98175E-03
  rms(prec ) = 0.10443E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4696
  2.5779  1.0763  1.1546  1.2695  1.2695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.54127031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80901148
  PAW double counting   =    101792.61250293  -101789.00947067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78735332
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09955683 eV

  energy without entropy =     -941.09955683  energy(sigma->0) =     -941.09955683


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  5989
 total energy-change (2. order) :-0.2080196E-05  (-0.3302805E-05)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8805591 magnetization 

 Broyden mixing:
  rms(total) = 0.61444E-03    rms(broyden)= 0.61417E-03
  rms(prec ) = 0.65736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4494
  2.7123  1.9845  0.9928  0.9928  1.0068  1.0068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.55109662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80951219
  PAW double counting   =    101792.58733028  -101788.98185092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78047690
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09955891 eV

  energy without entropy =     -941.09955891  energy(sigma->0) =     -941.09955891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4943
 total energy-change (2. order) :-0.2534653E-06  (-0.1173114E-05)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8805386 magnetization 

 Broyden mixing:
  rms(total) = 0.13927E-03    rms(broyden)= 0.13902E-03
  rms(prec ) = 0.15240E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4608
  2.6906  1.9913  1.4521  1.0086  1.0086  1.0373  1.0373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.55135382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80939212
  PAW double counting   =    101792.52841471  -101788.92150506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78153019
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09955916 eV

  energy without entropy =     -941.09955916  energy(sigma->0) =     -941.09955916


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   12(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.95: real time    0.95

 eigenvalue-minimisations  :  2895
 total energy-change (2. order) :-0.1339940E-06  (-0.2042514E-06)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8805386 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.25137741
  -Hartree energ DENC   =    -17314.55205088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80937340
  PAW double counting   =    101792.46270171  -101788.85539440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.78121219
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.09955930 eV

  energy without entropy =     -941.09955930  energy(sigma->0) =     -941.09955930


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2494       2 -71.6080       3 -71.5952       4 -71.3211       5 -71.7861
       6 -71.2601       7 -71.2324       8 -71.5864       9 -71.6276      10 -71.3698
      11 -71.7278      12 -71.2632      13 -71.2513      14 -71.5137      15 -71.5967
      16 -71.3340      17 -71.7844      18 -71.2530      19 -71.3038      20 -71.7688
      21 -71.3400      22 -71.2306      23 -71.6372      24 -71.4552      25 -71.3390
      26 -71.7395      27 -71.3376      28 -71.2185      29 -71.6724      30 -71.4750
      31 -71.2937      32 -71.9117      33 -71.3474      34 -71.2273      35 -71.7264
      36 -71.4705      37 -71.4596      38 -71.8223      39 -71.7756      40 -71.5814
      41 -72.0011      42 -71.5252      43 -71.4659      44 -71.7544      45 -71.7813
      46 -71.5774      47 -71.9652      48 -71.5281      49 -71.4710      50 -71.8257
      51 -71.7559      52 -71.5541      53 -72.0670      54 -71.5244      55 -71.4451
      56 -71.7963      57 -71.7208      58 -71.5321      59 -72.1516      60 -71.5056
      61 -71.4325      62 -71.7958      63 -71.7417      64 -71.5423      65 -72.0593
      66 -71.5065      67 -71.4439      68 -71.7549      69 -71.7376      70 -71.5318
      71 -72.1089      72 -71.5051      73 -70.9149      74 -70.7698      75 -71.1831
      76 -71.0655      77 -74.8016      78 -70.9701      79 -44.3336      80 -44.9908
      81 -44.5503      82 -44.4289      83 -45.1084      84 -44.3863      85 -44.3264
      86 -44.5750      87 -44.5748      88 -44.4558      89 -45.0730      90 -44.3865
      91 -44.3168      92 -44.7102      93 -44.5811      94 -44.4581      95 -45.1038
      96 -44.3803      97 -44.8892      98 -44.9754      99 -44.6647     100 -44.6926
     101 -44.9609     102 -44.5646     103 -44.7094     104 -45.0670     105 -44.8234
     106 -44.5724     107 -45.0663     108 -44.7226     109 -86.2833     110 -86.6540
     111 -86.5693     112 -86.3636     113 -86.8569     114 -86.3425     115 -86.2743
     116 -86.6515     117 -86.5863     118 -86.3873     119 -86.8031     120 -86.3425
     121 -86.2829     122 -86.6265     123 -86.5793     124 -86.3735     125 -86.8698
     126 -86.3429     127 -35.7903     128 -38.4366     129 -35.6768     130 -35.6364
     131 -38.2669     132 -35.8759     133 -35.4838
 
 
 
 E-fermi :   2.2959     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2507      2.00000
      2     -36.2365      2.00000
      3     -36.2225      2.00000
      4     -36.1820      2.00000
      5     -36.1771      2.00000
      6     -36.1002      2.00000
      7     -36.0946      2.00000
      8     -36.0809      2.00000
      9     -35.9940      2.00000
     10     -35.9333      2.00000
     11     -35.8425      2.00000
     12     -35.8330      2.00000
     13     -35.8276      2.00000
     14     -35.8116      2.00000
     15     -35.7755      2.00000
     16     -35.7069      2.00000
     17     -35.7026      2.00000
     18     -35.7016      2.00000
     19     -35.6937      2.00000
     20     -35.6842      2.00000
     21     -35.6803      2.00000
     22     -35.5804      2.00000
     23     -35.5780      2.00000
     24     -35.5532      2.00000
     25     -35.5121      2.00000
     26     -35.5100      2.00000
     27     -35.5049      2.00000
     28     -35.4566      2.00000
     29     -35.4502      2.00000
     30     -35.4417      2.00000
     31     -19.4943      2.00000
     32     -18.6374      2.00000
     33     -18.5559      2.00000
     34     -18.5167      2.00000
     35     -18.3494      2.00000
     36     -18.3390      2.00000
     37     -18.2998      2.00000
     38     -18.2759      2.00000
     39     -18.2346      2.00000
     40     -18.2181      2.00000
     41     -18.1123      2.00000
     42     -18.0788      2.00000
     43     -18.0540      2.00000
     44     -18.0413      2.00000
     45     -18.0193      2.00000
     46     -18.0150      2.00000
     47     -17.9749      2.00000
     48     -17.8954      2.00000
     49     -17.8901      2.00000
     50     -17.6576      2.00000
     51     -17.6032      2.00000
     52     -17.5363      2.00000
     53     -17.4902      2.00000
     54     -17.4647      2.00000
     55     -17.4332      2.00000
     56     -17.3928      2.00000
     57     -17.3851      2.00000
     58     -17.3586      2.00000
     59     -17.3552      2.00000
     60     -17.3248      2.00000
     61     -17.3033      2.00000
     62     -17.2813      2.00000
     63     -17.2790      2.00000
     64     -17.2760      2.00000
     65     -17.2670      2.00000
     66     -17.2352      2.00000
     67     -17.2064      2.00000
     68     -17.1926      2.00000
     69     -17.1637      2.00000
     70     -17.1568      2.00000
     71     -17.1524      2.00000
     72     -17.1332      2.00000
     73     -17.1285      2.00000
     74     -17.1228      2.00000
     75     -17.0925      2.00000
     76     -17.0839      2.00000
     77     -17.0770      2.00000
     78     -17.0597      2.00000
     79     -17.0548      2.00000
     80     -17.0445      2.00000
     81     -17.0341      2.00000
     82     -17.0282      2.00000
     83     -17.0266      2.00000
     84     -17.0041      2.00000
     85     -16.9894      2.00000
     86     -16.9792      2.00000
     87     -16.9748      2.00000
     88     -16.9575      2.00000
     89     -16.9513      2.00000
     90     -16.9480      2.00000
     91     -16.9438      2.00000
     92     -16.9250      2.00000
     93     -16.9126      2.00000
     94     -16.9100      2.00000
     95     -16.8848      2.00000
     96     -16.8790      2.00000
     97     -16.8694      2.00000
     98     -16.8617      2.00000
     99     -16.8590      2.00000
    100     -16.8476      2.00000
    101     -16.8358      2.00000
    102     -16.8278      2.00000
    103     -16.8274      2.00000
    104     -16.8095      2.00000
    105     -16.8053      2.00000
    106     -16.7849      2.00000
    107     -16.7740      2.00000
    108     -16.7723      2.00000
    109     -16.7632      2.00000
    110     -16.7602      2.00000
    111     -16.7373      2.00000
    112     -16.7200      2.00000
    113     -16.7095      2.00000
    114     -16.7051      2.00000
    115     -16.6993      2.00000
    116     -16.6916      2.00000
    117     -16.6854      2.00000
    118     -16.6783      2.00000
    119     -16.6689      2.00000
    120     -16.6665      2.00000
    121     -16.6449      2.00000
    122     -16.6403      2.00000
    123     -16.6065      2.00000
    124     -16.6049      2.00000
    125     -16.5966      2.00000
    126     -16.5861      2.00000
    127     -16.5741      2.00000
    128     -16.5725      2.00000
    129     -16.5554      2.00000
    130     -16.5533      2.00000
    131     -16.5452      2.00000
    132     -16.4943      2.00000
    133     -16.4852      2.00000
    134     -16.4592      2.00000
    135     -16.4372      2.00000
    136     -16.4346      2.00000
    137     -16.4120      2.00000
    138     -16.3605      2.00000
    139     -16.3550      2.00000
    140     -15.7098      2.00000
    141     -15.6573      2.00000
    142     -15.6289      2.00000
    143     -15.6121      2.00000
    144     -15.5348      2.00000
    145     -15.4910      2.00000
    146     -15.4616      2.00000
    147     -15.4446      2.00000
    148     -15.4280      2.00000
    149     -15.3946      2.00000
    150     -15.3922      2.00000
    151     -15.3841      2.00000
    152     -15.3591      2.00000
    153     -15.3521      2.00000
    154     -15.3424      2.00000
    155     -15.3219      2.00000
    156     -15.3035      2.00000
    157     -15.2855      2.00000
    158     -15.2505      2.00000
    159     -15.2417      2.00000
    160     -15.2136      2.00000
    161     -15.1984      2.00000
    162     -15.1899      2.00000
    163     -15.1846      2.00000
    164     -15.1785      2.00000
    165     -15.1720      2.00000
    166     -15.1624      2.00000
    167     -15.1443      2.00000
    168     -15.1309      2.00000
    169     -15.1272      2.00000
    170     -15.1028      2.00000
    171     -15.0957      2.00000
    172     -15.0730      2.00000
    173     -15.0673      2.00000
    174     -15.0632      2.00000
    175     -15.0195      2.00000
    176     -14.9955      2.00000
    177     -14.9774      2.00000
    178     -14.9755      2.00000
    179     -14.9621      2.00000
    180     -14.9563      2.00000
    181     -14.9458      2.00000
    182     -14.9407      2.00000
    183     -14.9386      2.00000
    184     -14.9346      2.00000
    185     -14.8995      2.00000
    186     -14.8671      2.00000
    187     -14.8621      2.00000
    188     -14.8478      2.00000
    189     -14.8427      2.00000
    190     -14.8364      2.00000
    191     -14.7730      2.00000
    192     -14.7691      2.00000
    193     -14.7538      2.00000
    194     -14.7418      2.00000
    195     -14.6141      2.00000
    196     -14.5403      2.00000
    197     -14.4630      2.00000
    198     -14.3944      2.00000
    199      -7.5235      2.00000
    200      -5.4829      2.00000
    201      -5.2245      2.00000
    202      -5.1832      2.00000
    203      -5.1703      2.00000
    204      -5.1085      2.00000
    205      -4.9955      2.00000
    206      -4.9841      2.00000
    207      -4.9462      2.00000
    208      -4.9240      2.00000
    209      -4.9175      2.00000
    210      -4.8208      2.00000
    211      -4.7447      2.00000
    212      -4.7371      2.00000
    213      -4.6829      2.00000
    214      -4.6742      2.00000
    215      -4.6535      2.00000
    216      -4.6017      2.00000
    217      -4.5967      2.00000
    218      -3.6586      2.00000
    219      -3.3341      2.00000
    220      -3.3015      2.00000
    221      -3.2560      2.00000
    222      -3.1523      2.00000
    223      -3.1082      2.00000
    224      -3.0786      2.00000
    225      -3.0619      2.00000
    226      -3.0509      2.00000
    227      -3.0323      2.00000
    228      -2.9775      2.00000
    229      -2.9500      2.00000
    230      -2.9272      2.00000
    231      -2.9117      2.00000
    232      -2.8644      2.00000
    233      -2.8517      2.00000
    234      -2.8460      2.00000
    235      -2.8319      2.00000
    236      -2.8232      2.00000
    237      -2.8159      2.00000
    238      -2.7990      2.00000
    239      -2.7906      2.00000
    240      -2.7835      2.00000
    241      -2.7622      2.00000
    242      -2.7570      2.00000
    243      -2.7418      2.00000
    244      -2.7236      2.00000
    245      -2.6899      2.00000
    246      -2.6640      2.00000
    247      -2.6594      2.00000
    248      -2.6339      2.00000
    249      -2.6260      2.00000
    250      -2.6113      2.00000
    251      -2.6077      2.00000
    252      -2.5885      2.00000
    253      -2.5707      2.00000
    254      -2.5383      2.00000
    255      -2.5291      2.00000
    256      -2.5195      2.00000
    257      -2.4771      2.00000
    258      -2.4661      2.00000
    259      -2.4593      2.00000
    260      -2.4434      2.00000
    261      -2.3747      2.00000
    262      -2.3600      2.00000
    263      -2.3549      2.00000
    264      -2.3534      2.00000
    265      -2.3405      2.00000
    266      -2.3072      2.00000
    267      -2.2985      2.00000
    268      -2.2883      2.00000
    269      -2.2200      2.00000
    270      -2.2068      2.00000
    271      -2.2022      2.00000
    272      -2.1819      2.00000
    273      -2.1765      2.00000
    274      -2.1552      2.00000
    275      -2.0217      2.00000
    276      -1.9842      2.00000
    277      -1.9618      2.00000
    278      -1.6681      2.00000
    279      -1.3538      2.00000
    280      -1.2623      2.00000
    281      -1.0621      2.00000
    282      -1.0419      2.00000
    283      -1.0352      2.00000
    284      -1.0098      2.00000
    285      -0.9097      2.00000
    286      -0.8986      2.00000
    287      -0.8850      2.00000
    288      -0.8576      2.00000
    289      -0.8440      2.00000
    290      -0.8186      2.00000
    291      -0.7552      2.00000
    292      -0.7394      2.00000
    293      -0.7300      2.00000
    294      -0.7079      2.00000
    295      -0.6764      2.00000
    296      -0.6596      2.00000
    297      -0.6537      2.00000
    298      -0.6295      2.00000
    299      -0.6000      2.00000
    300      -0.5947      2.00000
    301      -0.5876      2.00000
    302      -0.5719      2.00000
    303      -0.5361      2.00000
    304      -0.5229      2.00000
    305      -0.5207      2.00000
    306      -0.4921      2.00000
    307      -0.4493      2.00000
    308      -0.4370      2.00000
    309      -0.4237      2.00000
    310      -0.4108      2.00000
    311      -0.4032      2.00000
    312      -0.3941      2.00000
    313      -0.3841      2.00000
    314      -0.3802      2.00000
    315      -0.3635      2.00000
    316      -0.3272      2.00000
    317      -0.3120      2.00000
    318      -0.2989      2.00000
    319      -0.2868      2.00000
    320      -0.2763      2.00000
    321      -0.2519      2.00000
    322      -0.2401      2.00000
    323      -0.2366      2.00000
    324      -0.2263      2.00000
    325      -0.1812      2.00000
    326      -0.1789      2.00000
    327      -0.1297      2.00000
    328      -0.1244      2.00000
    329      -0.1178      2.00000
    330      -0.1003      2.00000
    331      -0.0931      2.00000
    332      -0.0746      2.00000
    333      -0.0571      2.00000
    334      -0.0476      2.00000
    335      -0.0340      2.00000
    336       0.0052      2.00000
    337       0.0089      2.00000
    338       0.0333      2.00000
    339       0.0817      2.00000
    340       0.0980      2.00000
    341       0.1168      2.00000
    342       0.1339      2.00000
    343       0.1429      2.00000
    344       0.1568      2.00000
    345       0.1858      2.00000
    346       0.2138      2.00000
    347       0.2242      2.00000
    348       0.2481      2.00000
    349       0.2630      2.00000
    350       0.2648      2.00000
    351       0.2839      2.00000
    352       0.2921      2.00000
    353       0.2937      2.00000
    354       0.3069      2.00000
    355       0.3622      2.00000
    356       0.3653      2.00000
    357       0.3957      2.00000
    358       0.4131      2.00000
    359       0.4250      2.00000
    360       0.4281      2.00000
    361       0.4459      2.00000
    362       0.4492      2.00000
    363       0.5210      2.00000
    364       0.5253      2.00000
    365       0.5607      2.00000
    366       0.6389      2.00000
    367       0.6423      2.00000
    368       0.7717      2.00000
    369       0.8271      2.00000
    370       0.9015      2.00000
    371       0.9050      2.00000
    372       0.9209      2.00000
    373       0.9737      2.00000
    374       1.0189      2.00000
    375       1.0222      2.00000
    376       1.0319      2.00000
    377       1.0556      2.00000
    378       1.0752      2.00000
    379       1.0788      2.00000
    380       1.0900      2.00000
    381       1.1144      2.00000
    382       1.1370      2.00000
    383       1.1443      2.00000
    384       1.1556      2.00000
    385       1.1823      2.00000
    386       1.1905      2.00000
    387       1.2107      2.00000
    388       1.2179      2.00000
    389       1.2441      2.00000
    390       1.2584      2.00000
    391       1.2660      2.00000
    392       1.2788      2.00000
    393       1.2878      2.00000
    394       1.3137      2.00000
    395       1.3218      2.00000
    396       1.3459      2.00000
    397       1.3722      2.00000
    398       1.4116      2.00000
    399       1.4361      2.00000
    400       1.4411      2.00000
    401       1.4484      2.00000
    402       1.4565      2.00000
    403       1.4614      2.00000
    404       1.4781      2.00000
    405       1.4899      2.00000
    406       1.4943      2.00000
    407       1.5081      2.00000
    408       1.5636      2.00000
    409       1.5669      2.00000
    410       1.5814      2.00000
    411       1.5843      2.00000
    412       1.5906      2.00000
    413       1.5975      2.00000
    414       1.6433      2.00000
    415       1.6499      2.00000
    416       1.6793      2.00000
    417       1.6852      2.00000
    418       1.7017      2.00000
    419       1.7297      2.00000
    420       1.7444      2.00000
    421       1.7635      2.00000
    422       1.7808      2.00000
    423       1.8154      2.00000
    424       1.8203      2.00000
    425       1.8399      2.00000
    426       1.8767      2.00000
    427       1.9006      2.00000
    428       1.9052      2.00000
    429       1.9157      2.00000
    430       1.9802      2.00000
    431       1.9842      2.00000
    432       1.9977      2.00000
    433       6.6962      0.00000
    434       7.4933      0.00000
    435       7.6846      0.00000
    436       8.0472      0.00000
    437       8.1195      0.00000
    438       8.1518      0.00000
    439       8.1666      0.00000
    440       8.3419      0.00000
    441       8.4261      0.00000
    442       8.4957      0.00000
    443       8.5311      0.00000
    444       8.5636      0.00000
    445       8.5719      0.00000
    446       8.5800      0.00000
    447       8.5829      0.00000
    448       8.6324      0.00000
    449       8.6801      0.00000
    450       8.6840      0.00000
    451       8.7070      0.00000
    452       8.7248      0.00000
    453       8.7503      0.00000
    454       8.7582      0.00000
    455       8.8337      0.00000
    456       8.8445      0.00000
    457       8.8939      0.00000
    458       8.9134      0.00000
    459       8.9283      0.00000
    460       8.9316      0.00000
    461       8.9340      0.00000
    462       8.9439      0.00000
    463       8.9689      0.00000
    464       8.9861      0.00000
    465       8.9895      0.00000
    466       9.0104      0.00000
    467       9.0307      0.00000
    468       9.0469      0.00000
    469       9.0588      0.00000
    470       9.1308      0.00000
    471       9.1511      0.00000
    472       9.1539      0.00000
    473       9.1985      0.00000
    474       9.2087      0.00000
    475       9.2192      0.00000
    476       9.2455      0.00000
    477       9.2462      0.00000
    478       9.2690      0.00000
    479       9.2829      0.00000
    480       9.2863      0.00000
    481       9.3000      0.00000
    482       9.3095      0.00000
    483       9.3146      0.00000
    484       9.3431      0.00000
    485       9.3566      0.00000
    486       9.3843      0.00000
    487       9.4139      0.00000
    488       9.4397      0.00000
    489       9.4454      0.00000
    490       9.4535      0.00000
    491       9.4713      0.00000
    492       9.4800      0.00000
    493       9.4848      0.00000
    494       9.4989      0.00000
    495       9.5078      0.00000
    496       9.5237      0.00000
    497       9.5255      0.00000
    498       9.5438      0.00000
    499       9.5777      0.00000
    500       9.5956      0.00000
    501       9.6069      0.00000
    502       9.6175      0.00000
    503       9.6312      0.00000
    504       9.6390      0.00000
    505       9.6492      0.00000
    506       9.6677      0.00000
    507       9.6841      0.00000
    508       9.6880      0.00000
    509       9.7098      0.00000
    510       9.7275      0.00000
    511       9.7424      0.00000
    512       9.7585      0.00000
    513       9.7646      0.00000
    514       9.7769      0.00000
    515       9.7877      0.00000
    516       9.8179      0.00000
    517       9.8284      0.00000
    518       9.8339      0.00000
    519       9.8491      0.00000
    520       9.8527      0.00000
    521       9.8833      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2507      2.00000
      2     -36.2365      2.00000
      3     -36.2225      2.00000
      4     -36.1819      2.00000
      5     -36.1771      2.00000
      6     -36.1002      2.00000
      7     -36.0946      2.00000
      8     -36.0809      2.00000
      9     -35.9940      2.00000
     10     -35.9333      2.00000
     11     -35.8425      2.00000
     12     -35.8330      2.00000
     13     -35.8276      2.00000
     14     -35.8116      2.00000
     15     -35.7755      2.00000
     16     -35.7069      2.00000
     17     -35.7026      2.00000
     18     -35.7016      2.00000
     19     -35.6937      2.00000
     20     -35.6842      2.00000
     21     -35.6803      2.00000
     22     -35.5804      2.00000
     23     -35.5780      2.00000
     24     -35.5532      2.00000
     25     -35.5121      2.00000
     26     -35.5100      2.00000
     27     -35.5049      2.00000
     28     -35.4566      2.00000
     29     -35.4502      2.00000
     30     -35.4417      2.00000
     31     -19.4997      2.00000
     32     -18.6626      2.00000
     33     -18.5211      2.00000
     34     -18.4886      2.00000
     35     -18.3890      2.00000
     36     -18.3224      2.00000
     37     -18.3147      2.00000
     38     -18.2623      2.00000
     39     -18.2394      2.00000
     40     -18.1880      2.00000
     41     -18.1255      2.00000
     42     -18.0993      2.00000
     43     -18.0644      2.00000
     44     -18.0428      2.00000
     45     -18.0151      2.00000
     46     -18.0056      2.00000
     47     -17.9789      2.00000
     48     -17.9151      2.00000
     49     -17.8631      2.00000
     50     -17.6408      2.00000
     51     -17.5919      2.00000
     52     -17.5541      2.00000
     53     -17.4687      2.00000
     54     -17.4558      2.00000
     55     -17.4337      2.00000
     56     -17.4109      2.00000
     57     -17.3846      2.00000
     58     -17.3543      2.00000
     59     -17.3475      2.00000
     60     -17.3169      2.00000
     61     -17.3089      2.00000
     62     -17.2977      2.00000
     63     -17.2865      2.00000
     64     -17.2591      2.00000
     65     -17.2397      2.00000
     66     -17.2251      2.00000
     67     -17.2070      2.00000
     68     -17.2054      2.00000
     69     -17.1733      2.00000
     70     -17.1622      2.00000
     71     -17.1613      2.00000
     72     -17.1490      2.00000
     73     -17.1198      2.00000
     74     -17.1165      2.00000
     75     -17.1058      2.00000
     76     -17.0912      2.00000
     77     -17.0765      2.00000
     78     -17.0711      2.00000
     79     -17.0567      2.00000
     80     -17.0503      2.00000
     81     -17.0363      2.00000
     82     -17.0344      2.00000
     83     -17.0220      2.00000
     84     -17.0179      2.00000
     85     -16.9945      2.00000
     86     -16.9790      2.00000
     87     -16.9762      2.00000
     88     -16.9629      2.00000
     89     -16.9530      2.00000
     90     -16.9427      2.00000
     91     -16.9383      2.00000
     92     -16.9331      2.00000
     93     -16.9110      2.00000
     94     -16.8981      2.00000
     95     -16.8927      2.00000
     96     -16.8825      2.00000
     97     -16.8763      2.00000
     98     -16.8638      2.00000
     99     -16.8536      2.00000
    100     -16.8452      2.00000
    101     -16.8298      2.00000
    102     -16.8210      2.00000
    103     -16.8142      2.00000
    104     -16.8059      2.00000
    105     -16.7969      2.00000
    106     -16.7805      2.00000
    107     -16.7752      2.00000
    108     -16.7683      2.00000
    109     -16.7574      2.00000
    110     -16.7518      2.00000
    111     -16.7425      2.00000
    112     -16.7270      2.00000
    113     -16.7228      2.00000
    114     -16.7148      2.00000
    115     -16.7100      2.00000
    116     -16.7056      2.00000
    117     -16.6913      2.00000
    118     -16.6828      2.00000
    119     -16.6694      2.00000
    120     -16.6458      2.00000
    121     -16.6391      2.00000
    122     -16.6262      2.00000
    123     -16.6104      2.00000
    124     -16.5975      2.00000
    125     -16.5962      2.00000
    126     -16.5889      2.00000
    127     -16.5827      2.00000
    128     -16.5687      2.00000
    129     -16.5557      2.00000
    130     -16.5543      2.00000
    131     -16.5406      2.00000
    132     -16.5100      2.00000
    133     -16.4813      2.00000
    134     -16.4583      2.00000
    135     -16.4441      2.00000
    136     -16.4165      2.00000
    137     -16.4034      2.00000
    138     -16.3756      2.00000
    139     -16.3532      2.00000
    140     -15.7101      2.00000
    141     -15.6535      2.00000
    142     -15.6246      2.00000
    143     -15.5902      2.00000
    144     -15.5297      2.00000
    145     -15.4934      2.00000
    146     -15.4820      2.00000
    147     -15.4531      2.00000
    148     -15.4358      2.00000
    149     -15.4044      2.00000
    150     -15.3822      2.00000
    151     -15.3726      2.00000
    152     -15.3607      2.00000
    153     -15.3479      2.00000
    154     -15.3334      2.00000
    155     -15.3281      2.00000
    156     -15.2984      2.00000
    157     -15.2844      2.00000
    158     -15.2503      2.00000
    159     -15.2364      2.00000
    160     -15.2251      2.00000
    161     -15.2137      2.00000
    162     -15.2032      2.00000
    163     -15.1891      2.00000
    164     -15.1864      2.00000
    165     -15.1799      2.00000
    166     -15.1657      2.00000
    167     -15.1466      2.00000
    168     -15.1407      2.00000
    169     -15.1253      2.00000
    170     -15.0991      2.00000
    171     -15.0806      2.00000
    172     -15.0782      2.00000
    173     -15.0593      2.00000
    174     -15.0499      2.00000
    175     -15.0410      2.00000
    176     -15.0213      2.00000
    177     -15.0124      2.00000
    178     -14.9905      2.00000
    179     -14.9797      2.00000
    180     -14.9619      2.00000
    181     -14.9388      2.00000
    182     -14.9233      2.00000
    183     -14.9200      2.00000
    184     -14.9033      2.00000
    185     -14.8944      2.00000
    186     -14.8746      2.00000
    187     -14.8630      2.00000
    188     -14.8507      2.00000
    189     -14.8340      2.00000
    190     -14.8041      2.00000
    191     -14.7823      2.00000
    192     -14.7676      2.00000
    193     -14.7453      2.00000
    194     -14.7294      2.00000
    195     -14.6022      2.00000
    196     -14.5277      2.00000
    197     -14.4664      2.00000
    198     -14.3857      2.00000
    199      -7.5244      2.00000
    200      -5.3961      2.00000
    201      -5.2797      2.00000
    202      -5.2037      2.00000
    203      -5.1118      2.00000
    204      -5.0629      2.00000
    205      -5.0045      2.00000
    206      -4.9894      2.00000
    207      -4.9649      2.00000
    208      -4.9291      2.00000
    209      -4.8900      2.00000
    210      -4.8102      2.00000
    211      -4.7980      2.00000
    212      -4.7545      2.00000
    213      -4.7086      2.00000
    214      -4.6843      2.00000
    215      -4.6649      2.00000
    216      -4.6127      2.00000
    217      -4.5452      2.00000
    218      -3.7769      2.00000
    219      -3.4250      2.00000
    220      -3.3907      2.00000
    221      -3.2789      2.00000
    222      -3.2162      2.00000
    223      -3.1318      2.00000
    224      -3.1188      2.00000
    225      -3.0925      2.00000
    226      -3.0674      2.00000
    227      -3.0585      2.00000
    228      -3.0140      2.00000
    229      -2.9899      2.00000
    230      -2.9690      2.00000
    231      -2.9607      2.00000
    232      -2.9365      2.00000
    233      -2.9191      2.00000
    234      -2.8932      2.00000
    235      -2.8588      2.00000
    236      -2.8008      2.00000
    237      -2.7962      2.00000
    238      -2.7788      2.00000
    239      -2.7590      2.00000
    240      -2.7541      2.00000
    241      -2.7434      2.00000
    242      -2.7337      2.00000
    243      -2.7122      2.00000
    244      -2.6995      2.00000
    245      -2.6855      2.00000
    246      -2.6696      2.00000
    247      -2.6474      2.00000
    248      -2.6416      2.00000
    249      -2.6288      2.00000
    250      -2.5951      2.00000
    251      -2.5944      2.00000
    252      -2.5784      2.00000
    253      -2.5548      2.00000
    254      -2.5366      2.00000
    255      -2.5182      2.00000
    256      -2.4976      2.00000
    257      -2.4927      2.00000
    258      -2.4616      2.00000
    259      -2.4487      2.00000
    260      -2.3991      2.00000
    261      -2.3847      2.00000
    262      -2.3761      2.00000
    263      -2.3498      2.00000
    264      -2.3380      2.00000
    265      -2.2854      2.00000
    266      -2.2733      2.00000
    267      -2.2357      2.00000
    268      -2.2301      2.00000
    269      -2.2038      2.00000
    270      -2.1797      2.00000
    271      -2.1514      2.00000
    272      -2.1264      2.00000
    273      -2.0993      2.00000
    274      -2.0702      2.00000
    275      -2.0022      2.00000
    276      -1.9660      2.00000
    277      -1.9393      2.00000
    278      -1.6636      2.00000
    279      -1.2082      2.00000
    280      -1.1651      2.00000
    281      -1.0632      2.00000
    282      -1.0419      2.00000
    283      -0.9698      2.00000
    284      -0.9630      2.00000
    285      -0.9351      2.00000
    286      -0.8628      2.00000
    287      -0.8372      2.00000
    288      -0.8198      2.00000
    289      -0.8002      2.00000
    290      -0.7761      2.00000
    291      -0.7472      2.00000
    292      -0.7306      2.00000
    293      -0.7232      2.00000
    294      -0.7063      2.00000
    295      -0.6920      2.00000
    296      -0.6688      2.00000
    297      -0.6629      2.00000
    298      -0.6394      2.00000
    299      -0.6159      2.00000
    300      -0.6000      2.00000
    301      -0.5976      2.00000
    302      -0.5635      2.00000
    303      -0.5499      2.00000
    304      -0.5394      2.00000
    305      -0.4957      2.00000
    306      -0.4912      2.00000
    307      -0.4702      2.00000
    308      -0.4543      2.00000
    309      -0.4332      2.00000
    310      -0.4169      2.00000
    311      -0.3973      2.00000
    312      -0.3738      2.00000
    313      -0.3679      2.00000
    314      -0.3516      2.00000
    315      -0.3405      2.00000
    316      -0.3351      2.00000
    317      -0.3086      2.00000
    318      -0.3027      2.00000
    319      -0.2912      2.00000
    320      -0.2869      2.00000
    321      -0.2641      2.00000
    322      -0.2365      2.00000
    323      -0.2301      2.00000
    324      -0.2224      2.00000
    325      -0.2095      2.00000
    326      -0.1873      2.00000
    327      -0.1804      2.00000
    328      -0.1490      2.00000
    329      -0.1404      2.00000
    330      -0.1259      2.00000
    331      -0.1151      2.00000
    332      -0.1081      2.00000
    333      -0.0662      2.00000
    334      -0.0610      2.00000
    335      -0.0445      2.00000
    336      -0.0035      2.00000
    337       0.0144      2.00000
    338       0.0178      2.00000
    339       0.0378      2.00000
    340       0.0530      2.00000
    341       0.0634      2.00000
    342       0.0887      2.00000
    343       0.0988      2.00000
    344       0.1395      2.00000
    345       0.1614      2.00000
    346       0.1727      2.00000
    347       0.2013      2.00000
    348       0.2163      2.00000
    349       0.2292      2.00000
    350       0.2458      2.00000
    351       0.2539      2.00000
    352       0.2814      2.00000
    353       0.2994      2.00000
    354       0.3308      2.00000
    355       0.3392      2.00000
    356       0.3728      2.00000
    357       0.4084      2.00000
    358       0.4242      2.00000
    359       0.4534      2.00000
    360       0.4669      2.00000
    361       0.4874      2.00000
    362       0.5255      2.00000
    363       0.5506      2.00000
    364       0.5632      2.00000
    365       0.6381      2.00000
    366       0.6731      2.00000
    367       0.6928      2.00000
    368       0.7131      2.00000
    369       0.7622      2.00000
    370       0.8152      2.00000
    371       0.8726      2.00000
    372       0.9257      2.00000
    373       0.9587      2.00000
    374       0.9851      2.00000
    375       1.0153      2.00000
    376       1.0426      2.00000
    377       1.0736      2.00000
    378       1.0834      2.00000
    379       1.1052      2.00000
    380       1.1124      2.00000
    381       1.1424      2.00000
    382       1.1581      2.00000
    383       1.1877      2.00000
    384       1.2014      2.00000
    385       1.2216      2.00000
    386       1.2289      2.00000
    387       1.2375      2.00000
    388       1.2542      2.00000
    389       1.2627      2.00000
    390       1.2680      2.00000
    391       1.3048      2.00000
    392       1.3110      2.00000
    393       1.3161      2.00000
    394       1.3223      2.00000
    395       1.3420      2.00000
    396       1.3539      2.00000
    397       1.3823      2.00000
    398       1.3940      2.00000
    399       1.3986      2.00000
    400       1.4135      2.00000
    401       1.4344      2.00000
    402       1.4496      2.00000
    403       1.4702      2.00000
    404       1.4719      2.00000
    405       1.4756      2.00000
    406       1.4973      2.00000
    407       1.5086      2.00000
    408       1.5331      2.00000
    409       1.5442      2.00000
    410       1.5576      2.00000
    411       1.5738      2.00000
    412       1.5814      2.00000
    413       1.5975      2.00000
    414       1.6126      2.00000
    415       1.6193      2.00000
    416       1.6311      2.00000
    417       1.6487      2.00000
    418       1.6821      2.00000
    419       1.7021      2.00000
    420       1.7130      2.00000
    421       1.7238      2.00000
    422       1.7570      2.00000
    423       1.7682      2.00000
    424       1.7768      2.00000
    425       1.8026      2.00000
    426       1.8245      2.00000
    427       1.8314      2.00000
    428       1.8744      2.00000
    429       1.9250      2.00000
    430       1.9576      2.00000
    431       1.9880      2.00000
    432       2.0335      2.00000
    433       7.0241      0.00000
    434       7.8638      0.00000
    435       7.9238      0.00000
    436       8.0403      0.00000
    437       8.1001      0.00000
    438       8.1835      0.00000
    439       8.2302      0.00000
    440       8.3111      0.00000
    441       8.3915      0.00000
    442       8.4572      0.00000
    443       8.4719      0.00000
    444       8.4989      0.00000
    445       8.5349      0.00000
    446       8.5701      0.00000
    447       8.6053      0.00000
    448       8.6127      0.00000
    449       8.6392      0.00000
    450       8.6918      0.00000
    451       8.7190      0.00000
    452       8.7346      0.00000
    453       8.7534      0.00000
    454       8.7926      0.00000
    455       8.8162      0.00000
    456       8.8276      0.00000
    457       8.8640      0.00000
    458       8.8767      0.00000
    459       8.8989      0.00000
    460       8.9099      0.00000
    461       8.9628      0.00000
    462       8.9716      0.00000
    463       9.0078      0.00000
    464       9.0198      0.00000
    465       9.0242      0.00000
    466       9.0309      0.00000
    467       9.0869      0.00000
    468       9.0983      0.00000
    469       9.1181      0.00000
    470       9.1308      0.00000
    471       9.1408      0.00000
    472       9.1629      0.00000
    473       9.1721      0.00000
    474       9.1955      0.00000
    475       9.2080      0.00000
    476       9.2299      0.00000
    477       9.2335      0.00000
    478       9.2523      0.00000
    479       9.2731      0.00000
    480       9.2865      0.00000
    481       9.3010      0.00000
    482       9.3092      0.00000
    483       9.3200      0.00000
    484       9.3372      0.00000
    485       9.3541      0.00000
    486       9.3614      0.00000
    487       9.3737      0.00000
    488       9.3947      0.00000
    489       9.3970      0.00000
    490       9.4112      0.00000
    491       9.4231      0.00000
    492       9.4453      0.00000
    493       9.4550      0.00000
    494       9.4586      0.00000
    495       9.4791      0.00000
    496       9.5097      0.00000
    497       9.5211      0.00000
    498       9.5378      0.00000
    499       9.5470      0.00000
    500       9.5557      0.00000
    501       9.5653      0.00000
    502       9.5826      0.00000
    503       9.6013      0.00000
    504       9.6075      0.00000
    505       9.6115      0.00000
    506       9.6289      0.00000
    507       9.6496      0.00000
    508       9.6602      0.00000
    509       9.6748      0.00000
    510       9.6891      0.00000
    511       9.7109      0.00000
    512       9.7227      0.00000
    513       9.7305      0.00000
    514       9.7585      0.00000
    515       9.7633      0.00000
    516       9.7659      0.00000
    517       9.7889      0.00000
    518       9.8021      0.00000
    519       9.8305      0.00000
    520       9.8361      0.00000
    521       9.8501      0.00000
    522       9.8953      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2507      2.00000
      2     -36.2365      2.00000
      3     -36.2225      2.00000
      4     -36.1820      2.00000
      5     -36.1771      2.00000
      6     -36.1002      2.00000
      7     -36.0946      2.00000
      8     -36.0809      2.00000
      9     -35.9940      2.00000
     10     -35.9333      2.00000
     11     -35.8425      2.00000
     12     -35.8330      2.00000
     13     -35.8276      2.00000
     14     -35.8116      2.00000
     15     -35.7755      2.00000
     16     -35.7069      2.00000
     17     -35.7026      2.00000
     18     -35.7016      2.00000
     19     -35.6937      2.00000
     20     -35.6842      2.00000
     21     -35.6803      2.00000
     22     -35.5804      2.00000
     23     -35.5780      2.00000
     24     -35.5532      2.00000
     25     -35.5121      2.00000
     26     -35.5100      2.00000
     27     -35.5049      2.00000
     28     -35.4566      2.00000
     29     -35.4502      2.00000
     30     -35.4417      2.00000
     31     -19.4992      2.00000
     32     -18.6590      2.00000
     33     -18.5472      2.00000
     34     -18.4676      2.00000
     35     -18.3731      2.00000
     36     -18.3422      2.00000
     37     -18.3257      2.00000
     38     -18.2531      2.00000
     39     -18.2292      2.00000
     40     -18.1933      2.00000
     41     -18.1333      2.00000
     42     -18.0998      2.00000
     43     -18.0567      2.00000
     44     -18.0356      2.00000
     45     -18.0163      2.00000
     46     -18.0016      2.00000
     47     -17.9830      2.00000
     48     -17.9274      2.00000
     49     -17.8582      2.00000
     50     -17.6283      2.00000
     51     -17.6008      2.00000
     52     -17.5455      2.00000
     53     -17.4673      2.00000
     54     -17.4498      2.00000
     55     -17.4359      2.00000
     56     -17.4149      2.00000
     57     -17.3850      2.00000
     58     -17.3618      2.00000
     59     -17.3372      2.00000
     60     -17.3177      2.00000
     61     -17.3114      2.00000
     62     -17.3004      2.00000
     63     -17.2768      2.00000
     64     -17.2593      2.00000
     65     -17.2375      2.00000
     66     -17.2249      2.00000
     67     -17.2165      2.00000
     68     -17.2001      2.00000
     69     -17.1785      2.00000
     70     -17.1699      2.00000
     71     -17.1578      2.00000
     72     -17.1451      2.00000
     73     -17.1163      2.00000
     74     -17.1109      2.00000
     75     -17.1043      2.00000
     76     -17.0959      2.00000
     77     -17.0840      2.00000
     78     -17.0718      2.00000
     79     -17.0564      2.00000
     80     -17.0520      2.00000
     81     -17.0459      2.00000
     82     -17.0279      2.00000
     83     -17.0147      2.00000
     84     -17.0098      2.00000
     85     -16.9972      2.00000
     86     -16.9849      2.00000
     87     -16.9825      2.00000
     88     -16.9738      2.00000
     89     -16.9624      2.00000
     90     -16.9590      2.00000
     91     -16.9413      2.00000
     92     -16.9344      2.00000
     93     -16.9008      2.00000
     94     -16.8974      2.00000
     95     -16.8842      2.00000
     96     -16.8774      2.00000
     97     -16.8716      2.00000
     98     -16.8561      2.00000
     99     -16.8516      2.00000
    100     -16.8422      2.00000
    101     -16.8321      2.00000
    102     -16.8203      2.00000
    103     -16.8106      2.00000
    104     -16.8002      2.00000
    105     -16.7970      2.00000
    106     -16.7823      2.00000
    107     -16.7817      2.00000
    108     -16.7687      2.00000
    109     -16.7594      2.00000
    110     -16.7560      2.00000
    111     -16.7490      2.00000
    112     -16.7403      2.00000
    113     -16.7188      2.00000
    114     -16.7113      2.00000
    115     -16.7102      2.00000
    116     -16.7039      2.00000
    117     -16.6904      2.00000
    118     -16.6801      2.00000
    119     -16.6662      2.00000
    120     -16.6436      2.00000
    121     -16.6381      2.00000
    122     -16.6283      2.00000
    123     -16.6115      2.00000
    124     -16.5997      2.00000
    125     -16.5924      2.00000
    126     -16.5886      2.00000
    127     -16.5836      2.00000
    128     -16.5661      2.00000
    129     -16.5554      2.00000
    130     -16.5539      2.00000
    131     -16.5399      2.00000
    132     -16.5035      2.00000
    133     -16.4842      2.00000
    134     -16.4635      2.00000
    135     -16.4431      2.00000
    136     -16.4131      2.00000
    137     -16.4041      2.00000
    138     -16.3800      2.00000
    139     -16.3504      2.00000
    140     -15.6913      2.00000
    141     -15.6630      2.00000
    142     -15.6140      2.00000
    143     -15.5912      2.00000
    144     -15.5245      2.00000
    145     -15.5020      2.00000
    146     -15.4917      2.00000
    147     -15.4524      2.00000
    148     -15.4286      2.00000
    149     -15.4048      2.00000
    150     -15.3887      2.00000
    151     -15.3717      2.00000
    152     -15.3660      2.00000
    153     -15.3505      2.00000
    154     -15.3484      2.00000
    155     -15.3166      2.00000
    156     -15.3057      2.00000
    157     -15.2795      2.00000
    158     -15.2528      2.00000
    159     -15.2423      2.00000
    160     -15.2176      2.00000
    161     -15.2087      2.00000
    162     -15.1971      2.00000
    163     -15.1924      2.00000
    164     -15.1877      2.00000
    165     -15.1776      2.00000
    166     -15.1583      2.00000
    167     -15.1532      2.00000
    168     -15.1418      2.00000
    169     -15.1163      2.00000
    170     -15.1047      2.00000
    171     -15.0928      2.00000
    172     -15.0766      2.00000
    173     -15.0594      2.00000
    174     -15.0516      2.00000
    175     -15.0395      2.00000
    176     -15.0137      2.00000
    177     -15.0042      2.00000
    178     -14.9927      2.00000
    179     -14.9790      2.00000
    180     -14.9580      2.00000
    181     -14.9421      2.00000
    182     -14.9280      2.00000
    183     -14.9156      2.00000
    184     -14.9048      2.00000
    185     -14.8990      2.00000
    186     -14.8744      2.00000
    187     -14.8624      2.00000
    188     -14.8495      2.00000
    189     -14.8392      2.00000
    190     -14.7994      2.00000
    191     -14.7786      2.00000
    192     -14.7718      2.00000
    193     -14.7458      2.00000
    194     -14.7291      2.00000
    195     -14.6026      2.00000
    196     -14.5274      2.00000
    197     -14.4663      2.00000
    198     -14.3866      2.00000
    199      -7.5241      2.00000
    200      -5.3742      2.00000
    201      -5.2781      2.00000
    202      -5.2354      2.00000
    203      -5.1124      2.00000
    204      -5.0596      2.00000
    205      -5.0110      2.00000
    206      -4.9900      2.00000
    207      -4.9505      2.00000
    208      -4.9351      2.00000
    209      -4.8913      2.00000
    210      -4.8064      2.00000
    211      -4.7979      2.00000
    212      -4.7530      2.00000
    213      -4.7045      2.00000
    214      -4.6821      2.00000
    215      -4.6690      2.00000
    216      -4.6155      2.00000
    217      -4.5455      2.00000
    218      -3.7086      2.00000
    219      -3.5046      2.00000
    220      -3.3718      2.00000
    221      -3.2652      2.00000
    222      -3.2361      2.00000
    223      -3.1340      2.00000
    224      -3.1190      2.00000
    225      -3.0985      2.00000
    226      -3.0583      2.00000
    227      -3.0536      2.00000
    228      -3.0081      2.00000
    229      -2.9920      2.00000
    230      -2.9712      2.00000
    231      -2.9698      2.00000
    232      -2.9598      2.00000
    233      -2.9116      2.00000
    234      -2.8915      2.00000
    235      -2.8799      2.00000
    236      -2.8067      2.00000
    237      -2.7927      2.00000
    238      -2.7865      2.00000
    239      -2.7482      2.00000
    240      -2.7376      2.00000
    241      -2.7366      2.00000
    242      -2.7206      2.00000
    243      -2.7086      2.00000
    244      -2.7004      2.00000
    245      -2.6826      2.00000
    246      -2.6788      2.00000
    247      -2.6607      2.00000
    248      -2.6415      2.00000
    249      -2.6256      2.00000
    250      -2.6175      2.00000
    251      -2.5989      2.00000
    252      -2.5682      2.00000
    253      -2.5492      2.00000
    254      -2.5399      2.00000
    255      -2.5193      2.00000
    256      -2.4990      2.00000
    257      -2.4847      2.00000
    258      -2.4607      2.00000
    259      -2.4478      2.00000
    260      -2.3985      2.00000
    261      -2.3948      2.00000
    262      -2.3808      2.00000
    263      -2.3421      2.00000
    264      -2.3376      2.00000
    265      -2.2978      2.00000
    266      -2.2771      2.00000
    267      -2.2315      2.00000
    268      -2.2233      2.00000
    269      -2.1896      2.00000
    270      -2.1817      2.00000
    271      -2.1506      2.00000
    272      -2.1306      2.00000
    273      -2.1016      2.00000
    274      -2.0679      2.00000
    275      -1.9952      2.00000
    276      -1.9508      2.00000
    277      -1.9408      2.00000
    278      -1.6630      2.00000
    279      -1.2088      2.00000
    280      -1.1555      2.00000
    281      -1.0681      2.00000
    282      -1.0426      2.00000
    283      -0.9837      2.00000
    284      -0.9375      2.00000
    285      -0.9333      2.00000
    286      -0.8890      2.00000
    287      -0.8473      2.00000
    288      -0.8134      2.00000
    289      -0.7974      2.00000
    290      -0.7771      2.00000
    291      -0.7431      2.00000
    292      -0.7292      2.00000
    293      -0.7172      2.00000
    294      -0.6972      2.00000
    295      -0.6834      2.00000
    296      -0.6573      2.00000
    297      -0.6490      2.00000
    298      -0.6401      2.00000
    299      -0.6255      2.00000
    300      -0.6110      2.00000
    301      -0.5858      2.00000
    302      -0.5628      2.00000
    303      -0.5408      2.00000
    304      -0.5366      2.00000
    305      -0.5267      2.00000
    306      -0.4850      2.00000
    307      -0.4701      2.00000
    308      -0.4619      2.00000
    309      -0.4383      2.00000
    310      -0.4304      2.00000
    311      -0.3994      2.00000
    312      -0.3919      2.00000
    313      -0.3656      2.00000
    314      -0.3523      2.00000
    315      -0.3407      2.00000
    316      -0.3211      2.00000
    317      -0.3129      2.00000
    318      -0.3040      2.00000
    319      -0.2886      2.00000
    320      -0.2692      2.00000
    321      -0.2675      2.00000
    322      -0.2343      2.00000
    323      -0.2259      2.00000
    324      -0.2229      2.00000
    325      -0.2065      2.00000
    326      -0.2013      2.00000
    327      -0.1771      2.00000
    328      -0.1600      2.00000
    329      -0.1385      2.00000
    330      -0.1268      2.00000
    331      -0.1128      2.00000
    332      -0.0934      2.00000
    333      -0.0689      2.00000
    334      -0.0486      2.00000
    335      -0.0274      2.00000
    336      -0.0071      2.00000
    337       0.0014      2.00000
    338       0.0137      2.00000
    339       0.0293      2.00000
    340       0.0547      2.00000
    341       0.0609      2.00000
    342       0.0792      2.00000
    343       0.1098      2.00000
    344       0.1342      2.00000
    345       0.1693      2.00000
    346       0.1755      2.00000
    347       0.1880      2.00000
    348       0.2163      2.00000
    349       0.2248      2.00000
    350       0.2504      2.00000
    351       0.2533      2.00000
    352       0.2799      2.00000
    353       0.3003      2.00000
    354       0.3243      2.00000
    355       0.3417      2.00000
    356       0.3774      2.00000
    357       0.4058      2.00000
    358       0.4183      2.00000
    359       0.4447      2.00000
    360       0.4756      2.00000
    361       0.4849      2.00000
    362       0.5163      2.00000
    363       0.5508      2.00000
    364       0.5627      2.00000
    365       0.6366      2.00000
    366       0.6709      2.00000
    367       0.6905      2.00000
    368       0.7174      2.00000
    369       0.7590      2.00000
    370       0.8179      2.00000
    371       0.8856      2.00000
    372       0.9281      2.00000
    373       0.9627      2.00000
    374       1.0027      2.00000
    375       1.0207      2.00000
    376       1.0659      2.00000
    377       1.0719      2.00000
    378       1.0822      2.00000
    379       1.0986      2.00000
    380       1.1100      2.00000
    381       1.1347      2.00000
    382       1.1495      2.00000
    383       1.1837      2.00000
    384       1.2048      2.00000
    385       1.2187      2.00000
    386       1.2247      2.00000
    387       1.2311      2.00000
    388       1.2518      2.00000
    389       1.2619      2.00000
    390       1.2656      2.00000
    391       1.2834      2.00000
    392       1.2990      2.00000
    393       1.3204      2.00000
    394       1.3333      2.00000
    395       1.3497      2.00000
    396       1.3597      2.00000
    397       1.3797      2.00000
    398       1.4008      2.00000
    399       1.4131      2.00000
    400       1.4198      2.00000
    401       1.4355      2.00000
    402       1.4475      2.00000
    403       1.4504      2.00000
    404       1.4767      2.00000
    405       1.4788      2.00000
    406       1.4935      2.00000
    407       1.5066      2.00000
    408       1.5159      2.00000
    409       1.5476      2.00000
    410       1.5520      2.00000
    411       1.5624      2.00000
    412       1.5827      2.00000
    413       1.6033      2.00000
    414       1.6168      2.00000
    415       1.6211      2.00000
    416       1.6469      2.00000
    417       1.6661      2.00000
    418       1.6846      2.00000
    419       1.7060      2.00000
    420       1.7177      2.00000
    421       1.7286      2.00000
    422       1.7523      2.00000
    423       1.7593      2.00000
    424       1.7802      2.00000
    425       1.8032      2.00000
    426       1.8208      2.00000
    427       1.8286      2.00000
    428       1.8730      2.00000
    429       1.9238      2.00000
    430       1.9582      2.00000
    431       1.9883      2.00000
    432       2.0322      2.00000
    433       7.0180      0.00000
    434       7.8124      0.00000
    435       7.9257      0.00000
    436       8.0555      0.00000
    437       8.1117      0.00000
    438       8.2124      0.00000
    439       8.2284      0.00000
    440       8.3017      0.00000
    441       8.4068      0.00000
    442       8.4321      0.00000
    443       8.4696      0.00000
    444       8.4844      0.00000
    445       8.5335      0.00000
    446       8.5762      0.00000
    447       8.6219      0.00000
    448       8.6401      0.00000
    449       8.6595      0.00000
    450       8.6922      0.00000
    451       8.7273      0.00000
    452       8.7559      0.00000
    453       8.7659      0.00000
    454       8.7868      0.00000
    455       8.8088      0.00000
    456       8.8329      0.00000
    457       8.8752      0.00000
    458       8.8820      0.00000
    459       8.9078      0.00000
    460       8.9224      0.00000
    461       8.9467      0.00000
    462       8.9551      0.00000
    463       8.9964      0.00000
    464       9.0111      0.00000
    465       9.0253      0.00000
    466       9.0343      0.00000
    467       9.0653      0.00000
    468       9.0997      0.00000
    469       9.1133      0.00000
    470       9.1369      0.00000
    471       9.1493      0.00000
    472       9.1605      0.00000
    473       9.1735      0.00000
    474       9.1923      0.00000
    475       9.2026      0.00000
    476       9.2289      0.00000
    477       9.2314      0.00000
    478       9.2398      0.00000
    479       9.2702      0.00000
    480       9.2836      0.00000
    481       9.2940      0.00000
    482       9.3004      0.00000
    483       9.3188      0.00000
    484       9.3327      0.00000
    485       9.3522      0.00000
    486       9.3643      0.00000
    487       9.3680      0.00000
    488       9.3842      0.00000
    489       9.4068      0.00000
    490       9.4237      0.00000
    491       9.4320      0.00000
    492       9.4464      0.00000
    493       9.4553      0.00000
    494       9.4780      0.00000
    495       9.4956      0.00000
    496       9.5078      0.00000
    497       9.5210      0.00000
    498       9.5358      0.00000
    499       9.5410      0.00000
    500       9.5553      0.00000
    501       9.5677      0.00000
    502       9.5755      0.00000
    503       9.5974      0.00000
    504       9.6000      0.00000
    505       9.6121      0.00000
    506       9.6264      0.00000
    507       9.6478      0.00000
    508       9.6609      0.00000
    509       9.6691      0.00000
    510       9.6838      0.00000
    511       9.6986      0.00000
    512       9.7139      0.00000
    513       9.7292      0.00000
    514       9.7418      0.00000
    515       9.7483      0.00000
    516       9.7657      0.00000
    517       9.8086      0.00000
    518       9.8208      0.00000
    519       9.8397      0.00000
    520       9.8491      0.00000
    521       9.8659      0.00000
    522       9.8769      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2507      2.00000
      2     -36.2365      2.00000
      3     -36.2225      2.00000
      4     -36.1820      2.00000
      5     -36.1771      2.00000
      6     -36.1002      2.00000
      7     -36.0946      2.00000
      8     -36.0809      2.00000
      9     -35.9940      2.00000
     10     -35.9333      2.00000
     11     -35.8425      2.00000
     12     -35.8330      2.00000
     13     -35.8276      2.00000
     14     -35.8116      2.00000
     15     -35.7755      2.00000
     16     -35.7069      2.00000
     17     -35.7026      2.00000
     18     -35.7016      2.00000
     19     -35.6937      2.00000
     20     -35.6842      2.00000
     21     -35.6803      2.00000
     22     -35.5804      2.00000
     23     -35.5780      2.00000
     24     -35.5532      2.00000
     25     -35.5121      2.00000
     26     -35.5100      2.00000
     27     -35.5049      2.00000
     28     -35.4566      2.00000
     29     -35.4502      2.00000
     30     -35.4417      2.00000
     31     -19.4983      2.00000
     32     -18.6549      2.00000
     33     -18.5497      2.00000
     34     -18.4718      2.00000
     35     -18.3907      2.00000
     36     -18.3322      2.00000
     37     -18.2990      2.00000
     38     -18.2663      2.00000
     39     -18.2309      2.00000
     40     -18.1987      2.00000
     41     -18.1367      2.00000
     42     -18.0993      2.00000
     43     -18.0433      2.00000
     44     -18.0391      2.00000
     45     -18.0196      2.00000
     46     -18.0098      2.00000
     47     -17.9854      2.00000
     48     -17.9229      2.00000
     49     -17.8587      2.00000
     50     -17.6441      2.00000
     51     -17.6026      2.00000
     52     -17.4834      2.00000
     53     -17.4715      2.00000
     54     -17.4538      2.00000
     55     -17.4388      2.00000
     56     -17.4216      2.00000
     57     -17.3839      2.00000
     58     -17.3683      2.00000
     59     -17.3501      2.00000
     60     -17.3355      2.00000
     61     -17.3194      2.00000
     62     -17.2969      2.00000
     63     -17.2730      2.00000
     64     -17.2471      2.00000
     65     -17.2433      2.00000
     66     -17.2257      2.00000
     67     -17.2105      2.00000
     68     -17.1935      2.00000
     69     -17.1866      2.00000
     70     -17.1623      2.00000
     71     -17.1582      2.00000
     72     -17.1493      2.00000
     73     -17.1387      2.00000
     74     -17.1134      2.00000
     75     -17.1043      2.00000
     76     -17.0897      2.00000
     77     -17.0793      2.00000
     78     -17.0634      2.00000
     79     -17.0573      2.00000
     80     -17.0475      2.00000
     81     -17.0404      2.00000
     82     -17.0254      2.00000
     83     -17.0226      2.00000
     84     -17.0022      2.00000
     85     -16.9871      2.00000
     86     -16.9820      2.00000
     87     -16.9755      2.00000
     88     -16.9715      2.00000
     89     -16.9553      2.00000
     90     -16.9489      2.00000
     91     -16.9387      2.00000
     92     -16.9283      2.00000
     93     -16.9222      2.00000
     94     -16.9187      2.00000
     95     -16.8897      2.00000
     96     -16.8845      2.00000
     97     -16.8715      2.00000
     98     -16.8621      2.00000
     99     -16.8480      2.00000
    100     -16.8413      2.00000
    101     -16.8394      2.00000
    102     -16.8219      2.00000
    103     -16.8153      2.00000
    104     -16.7982      2.00000
    105     -16.7869      2.00000
    106     -16.7810      2.00000
    107     -16.7767      2.00000
    108     -16.7682      2.00000
    109     -16.7605      2.00000
    110     -16.7535      2.00000
    111     -16.7450      2.00000
    112     -16.7393      2.00000
    113     -16.7215      2.00000
    114     -16.7145      2.00000
    115     -16.7077      2.00000
    116     -16.7044      2.00000
    117     -16.6860      2.00000
    118     -16.6767      2.00000
    119     -16.6712      2.00000
    120     -16.6466      2.00000
    121     -16.6356      2.00000
    122     -16.6283      2.00000
    123     -16.6115      2.00000
    124     -16.6016      2.00000
    125     -16.5971      2.00000
    126     -16.5876      2.00000
    127     -16.5807      2.00000
    128     -16.5681      2.00000
    129     -16.5575      2.00000
    130     -16.5529      2.00000
    131     -16.5398      2.00000
    132     -16.5091      2.00000
    133     -16.4824      2.00000
    134     -16.4572      2.00000
    135     -16.4432      2.00000
    136     -16.4137      2.00000
    137     -16.4051      2.00000
    138     -16.3771      2.00000
    139     -16.3524      2.00000
    140     -15.7124      2.00000
    141     -15.6538      2.00000
    142     -15.6088      2.00000
    143     -15.5730      2.00000
    144     -15.5330      2.00000
    145     -15.4914      2.00000
    146     -15.4821      2.00000
    147     -15.4585      2.00000
    148     -15.4468      2.00000
    149     -15.4057      2.00000
    150     -15.3945      2.00000
    151     -15.3806      2.00000
    152     -15.3572      2.00000
    153     -15.3401      2.00000
    154     -15.3313      2.00000
    155     -15.3133      2.00000
    156     -15.3111      2.00000
    157     -15.2862      2.00000
    158     -15.2510      2.00000
    159     -15.2386      2.00000
    160     -15.2210      2.00000
    161     -15.2180      2.00000
    162     -15.2053      2.00000
    163     -15.1950      2.00000
    164     -15.1812      2.00000
    165     -15.1759      2.00000
    166     -15.1635      2.00000
    167     -15.1525      2.00000
    168     -15.1389      2.00000
    169     -15.1109      2.00000
    170     -15.0999      2.00000
    171     -15.0935      2.00000
    172     -15.0807      2.00000
    173     -15.0551      2.00000
    174     -15.0519      2.00000
    175     -15.0464      2.00000
    176     -15.0145      2.00000
    177     -15.0066      2.00000
    178     -14.9940      2.00000
    179     -14.9807      2.00000
    180     -14.9591      2.00000
    181     -14.9387      2.00000
    182     -14.9258      2.00000
    183     -14.9177      2.00000
    184     -14.9005      2.00000
    185     -14.8952      2.00000
    186     -14.8779      2.00000
    187     -14.8624      2.00000
    188     -14.8494      2.00000
    189     -14.8350      2.00000
    190     -14.8044      2.00000
    191     -14.7801      2.00000
    192     -14.7690      2.00000
    193     -14.7455      2.00000
    194     -14.7300      2.00000
    195     -14.6021      2.00000
    196     -14.5274      2.00000
    197     -14.4666      2.00000
    198     -14.3908      2.00000
    199      -7.5241      2.00000
    200      -5.3839      2.00000
    201      -5.2935      2.00000
    202      -5.1989      2.00000
    203      -5.1106      2.00000
    204      -5.0616      2.00000
    205      -5.0054      2.00000
    206      -4.9926      2.00000
    207      -4.9564      2.00000
    208      -4.9358      2.00000
    209      -4.8883      2.00000
    210      -4.8071      2.00000
    211      -4.7936      2.00000
    212      -4.7599      2.00000
    213      -4.7089      2.00000
    214      -4.6848      2.00000
    215      -4.6651      2.00000
    216      -4.6109      2.00000
    217      -4.5456      2.00000
    218      -3.6892      2.00000
    219      -3.5136      2.00000
    220      -3.3702      2.00000
    221      -3.2633      2.00000
    222      -3.2251      2.00000
    223      -3.1350      2.00000
    224      -3.1188      2.00000
    225      -3.0814      2.00000
    226      -3.0549      2.00000
    227      -3.0440      2.00000
    228      -3.0098      2.00000
    229      -2.9799      2.00000
    230      -2.9692      2.00000
    231      -2.9593      2.00000
    232      -2.9439      2.00000
    233      -2.9375      2.00000
    234      -2.8891      2.00000
    235      -2.8583      2.00000
    236      -2.8469      2.00000
    237      -2.8038      2.00000
    238      -2.7908      2.00000
    239      -2.7627      2.00000
    240      -2.7476      2.00000
    241      -2.7373      2.00000
    242      -2.7291      2.00000
    243      -2.7237      2.00000
    244      -2.7160      2.00000
    245      -2.6810      2.00000
    246      -2.6689      2.00000
    247      -2.6549      2.00000
    248      -2.6330      2.00000
    249      -2.6298      2.00000
    250      -2.6084      2.00000
    251      -2.5969      2.00000
    252      -2.5729      2.00000
    253      -2.5483      2.00000
    254      -2.5446      2.00000
    255      -2.5216      2.00000
    256      -2.5032      2.00000
    257      -2.4859      2.00000
    258      -2.4488      2.00000
    259      -2.4371      2.00000
    260      -2.4051      2.00000
    261      -2.3945      2.00000
    262      -2.3837      2.00000
    263      -2.3528      2.00000
    264      -2.3334      2.00000
    265      -2.2916      2.00000
    266      -2.2770      2.00000
    267      -2.2409      2.00000
    268      -2.2277      2.00000
    269      -2.2068      2.00000
    270      -2.1808      2.00000
    271      -2.1503      2.00000
    272      -2.1280      2.00000
    273      -2.0966      2.00000
    274      -2.0630      2.00000
    275      -2.0095      2.00000
    276      -1.9697      2.00000
    277      -1.9435      2.00000
    278      -1.6643      2.00000
    279      -1.2213      2.00000
    280      -1.1424      2.00000
    281      -1.0421      2.00000
    282      -1.0387      2.00000
    283      -0.9870      2.00000
    284      -0.9512      2.00000
    285      -0.9387      2.00000
    286      -0.8703      2.00000
    287      -0.8433      2.00000
    288      -0.8118      2.00000
    289      -0.7862      2.00000
    290      -0.7784      2.00000
    291      -0.7558      2.00000
    292      -0.7229      2.00000
    293      -0.7154      2.00000
    294      -0.7107      2.00000
    295      -0.7006      2.00000
    296      -0.6818      2.00000
    297      -0.6658      2.00000
    298      -0.6262      2.00000
    299      -0.6191      2.00000
    300      -0.6159      2.00000
    301      -0.5972      2.00000
    302      -0.5644      2.00000
    303      -0.5501      2.00000
    304      -0.5283      2.00000
    305      -0.5161      2.00000
    306      -0.4946      2.00000
    307      -0.4582      2.00000
    308      -0.4461      2.00000
    309      -0.4377      2.00000
    310      -0.4192      2.00000
    311      -0.3879      2.00000
    312      -0.3786      2.00000
    313      -0.3629      2.00000
    314      -0.3507      2.00000
    315      -0.3447      2.00000
    316      -0.3160      2.00000
    317      -0.3088      2.00000
    318      -0.3036      2.00000
    319      -0.2872      2.00000
    320      -0.2804      2.00000
    321      -0.2656      2.00000
    322      -0.2388      2.00000
    323      -0.2297      2.00000
    324      -0.2137      2.00000
    325      -0.2068      2.00000
    326      -0.1869      2.00000
    327      -0.1815      2.00000
    328      -0.1537      2.00000
    329      -0.1399      2.00000
    330      -0.1310      2.00000
    331      -0.1160      2.00000
    332      -0.1063      2.00000
    333      -0.0926      2.00000
    334      -0.0620      2.00000
    335      -0.0337      2.00000
    336      -0.0069      2.00000
    337       0.0047      2.00000
    338       0.0175      2.00000
    339       0.0548      2.00000
    340       0.0587      2.00000
    341       0.0694      2.00000
    342       0.0879      2.00000
    343       0.1053      2.00000
    344       0.1342      2.00000
    345       0.1546      2.00000
    346       0.1802      2.00000
    347       0.2105      2.00000
    348       0.2118      2.00000
    349       0.2258      2.00000
    350       0.2454      2.00000
    351       0.2586      2.00000
    352       0.2844      2.00000
    353       0.2962      2.00000
    354       0.3345      2.00000
    355       0.3406      2.00000
    356       0.3777      2.00000
    357       0.4087      2.00000
    358       0.4149      2.00000
    359       0.4429      2.00000
    360       0.4725      2.00000
    361       0.4912      2.00000
    362       0.5226      2.00000
    363       0.5457      2.00000
    364       0.5613      2.00000
    365       0.6383      2.00000
    366       0.6697      2.00000
    367       0.6950      2.00000
    368       0.7169      2.00000
    369       0.7350      2.00000
    370       0.8685      2.00000
    371       0.8938      2.00000
    372       0.9168      2.00000
    373       0.9628      2.00000
    374       1.0051      2.00000
    375       1.0208      2.00000
    376       1.0369      2.00000
    377       1.0711      2.00000
    378       1.0741      2.00000
    379       1.0899      2.00000
    380       1.1131      2.00000
    381       1.1393      2.00000
    382       1.1593      2.00000
    383       1.1977      2.00000
    384       1.2005      2.00000
    385       1.2137      2.00000
    386       1.2256      2.00000
    387       1.2396      2.00000
    388       1.2412      2.00000
    389       1.2647      2.00000
    390       1.2752      2.00000
    391       1.2844      2.00000
    392       1.3095      2.00000
    393       1.3170      2.00000
    394       1.3338      2.00000
    395       1.3557      2.00000
    396       1.3804      2.00000
    397       1.3944      2.00000
    398       1.4004      2.00000
    399       1.4092      2.00000
    400       1.4206      2.00000
    401       1.4334      2.00000
    402       1.4416      2.00000
    403       1.4538      2.00000
    404       1.4733      2.00000
    405       1.4829      2.00000
    406       1.4891      2.00000
    407       1.5019      2.00000
    408       1.5175      2.00000
    409       1.5339      2.00000
    410       1.5513      2.00000
    411       1.5666      2.00000
    412       1.5843      2.00000
    413       1.6020      2.00000
    414       1.6062      2.00000
    415       1.6203      2.00000
    416       1.6233      2.00000
    417       1.6520      2.00000
    418       1.6816      2.00000
    419       1.7035      2.00000
    420       1.7122      2.00000
    421       1.7253      2.00000
    422       1.7574      2.00000
    423       1.7639      2.00000
    424       1.7730      2.00000
    425       1.8007      2.00000
    426       1.8266      2.00000
    427       1.8333      2.00000
    428       1.8756      2.00000
    429       1.9247      2.00000
    430       1.9603      2.00000
    431       1.9871      2.00000
    432       2.0318      2.00000
    433       6.9769      0.00000
    434       7.8667      0.00000
    435       7.9052      0.00000
    436       8.0418      0.00000
    437       8.0933      0.00000
    438       8.1699      0.00000
    439       8.2559      0.00000
    440       8.3425      0.00000
    441       8.4025      0.00000
    442       8.4750      0.00000
    443       8.4918      0.00000
    444       8.5079      0.00000
    445       8.5358      0.00000
    446       8.5690      0.00000
    447       8.6070      0.00000
    448       8.6183      0.00000
    449       8.6488      0.00000
    450       8.6619      0.00000
    451       8.6833      0.00000
    452       8.7262      0.00000
    453       8.7573      0.00000
    454       8.7947      0.00000
    455       8.8283      0.00000
    456       8.8393      0.00000
    457       8.8654      0.00000
    458       8.8801      0.00000
    459       8.8981      0.00000
    460       8.9349      0.00000
    461       8.9598      0.00000
    462       8.9791      0.00000
    463       9.0025      0.00000
    464       9.0064      0.00000
    465       9.0227      0.00000
    466       9.0412      0.00000
    467       9.0728      0.00000
    468       9.0995      0.00000
    469       9.1069      0.00000
    470       9.1325      0.00000
    471       9.1491      0.00000
    472       9.1595      0.00000
    473       9.1656      0.00000
    474       9.1986      0.00000
    475       9.2058      0.00000
    476       9.2249      0.00000
    477       9.2333      0.00000
    478       9.2496      0.00000
    479       9.2569      0.00000
    480       9.2727      0.00000
    481       9.2832      0.00000
    482       9.2934      0.00000
    483       9.3224      0.00000
    484       9.3314      0.00000
    485       9.3475      0.00000
    486       9.3593      0.00000
    487       9.3675      0.00000
    488       9.3862      0.00000
    489       9.3991      0.00000
    490       9.4181      0.00000
    491       9.4285      0.00000
    492       9.4398      0.00000
    493       9.4666      0.00000
    494       9.4752      0.00000
    495       9.4902      0.00000
    496       9.5045      0.00000
    497       9.5185      0.00000
    498       9.5419      0.00000
    499       9.5463      0.00000
    500       9.5669      0.00000
    501       9.5753      0.00000
    502       9.5866      0.00000
    503       9.5954      0.00000
    504       9.6105      0.00000
    505       9.6121      0.00000
    506       9.6257      0.00000
    507       9.6493      0.00000
    508       9.6617      0.00000
    509       9.6847      0.00000
    510       9.6968      0.00000
    511       9.7119      0.00000
    512       9.7162      0.00000
    513       9.7232      0.00000
    514       9.7519      0.00000
    515       9.7619      0.00000
    516       9.7785      0.00000
    517       9.7934      0.00000
    518       9.8183      0.00000
    519       9.8311      0.00000
    520       9.8537      0.00000
    521       9.8559      0.00000
    522       9.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.025   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.025  -8.591  -0.053  -0.034  10.337   0.071
 -0.044   0.055   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.037   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16909.97960-16803.65326-15828.08672    41.61017   -13.64709   -37.30958
  Hartree  5579.11506  5618.26487  6117.17564    14.02712     3.72172   -15.32980
  E(xc)   -4053.68583 -4053.16620 -4048.90900     0.18840    -0.20586    -0.07932
  Local   -1944.53102 -2067.54828 -3496.62271   -43.68385    -1.32307    46.50436
  n-local -2183.78422 -2182.87272 -2199.45406     1.50942     0.72914    -0.49406
  augment  1164.20999  1162.61052  1165.85584    -0.97756     0.63181     0.51049
  Kinetic 15136.58217 15111.67442 15075.66910   -16.48381     9.44906     5.84088
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.16996   -50.78716   -50.46842    -3.81012    -0.64429    -0.35703
  in kB     -47.10411   -49.66340   -49.35171    -3.72582    -0.63004    -0.34913
  external pressure =      -48.71 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.401E+01 0.963E+02   -.113E+03 0.547E+01 -.123E+03   0.178E+02 -.947E+01 0.266E+02   -.555E-04 -.472E-04 -.102E-03
   0.107E+03 0.142E+00 0.108E+03   -.127E+03 0.722E+01 -.135E+03   0.205E+02 -.738E+01 0.264E+02   -.245E-03 -.862E-04 -.260E-03
   0.107E+03 0.472E+00 0.915E+02   -.124E+03 0.935E+01 -.117E+03   0.176E+02 -.983E+01 0.254E+02   -.113E-03 -.103E-03 0.144E-03
   -.906E+02 -.157E+01 -.994E+02   0.107E+03 -.976E+01 0.126E+03   -.162E+02 0.113E+02 -.269E+02   0.109E-03 0.621E-04 -.461E-03
   -.107E+03 -.652E+01 -.104E+03   0.125E+03 -.286E+01 0.132E+03   -.186E+02 0.937E+01 -.275E+02   0.781E-04 -.126E-03 0.508E-03
   -.885E+02 -.211E+01 -.105E+03   0.105E+03 -.850E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.291E-04 -.225E-04 -.655E-05
   -.502E+02 0.791E+02 0.965E+02   0.511E+02 -.991E+02 -.123E+03   -.933E+00 0.199E+02 0.266E+02   0.447E-04 -.452E-04 -.862E-04
   -.616E+02 0.871E+02 0.107E+03   0.657E+02 -.108E+03 -.134E+03   -.411E+01 0.211E+02 0.267E+02   0.374E-04 -.295E-03 -.193E-03
   -.561E+02 0.904E+02 0.868E+02   0.567E+02 -.111E+03 -.112E+03   -.649E+00 0.203E+02 0.251E+02   0.154E-03 -.633E-04 0.139E-03
   0.471E+02 -.743E+02 -.920E+02   -.454E+02 0.937E+02 0.118E+03   -.164E+01 -.194E+02 -.265E+02   0.226E-04 -.492E-04 -.569E-03
   0.653E+02 -.844E+02 -.105E+03   -.675E+02 0.105E+03 0.133E+03   0.213E+01 -.204E+02 -.275E+02   -.752E-04 0.164E-03 0.532E-03
   0.450E+02 -.757E+02 -.104E+03   -.442E+02 0.954E+02 0.132E+03   -.765E+00 -.197E+02 -.274E+02   0.620E-05 0.307E-04 0.238E-05
   -.421E+02 -.822E+02 0.967E+02   0.589E+02 0.923E+02 -.123E+03   -.168E+02 -.101E+02 0.268E+02   0.141E-04 0.824E-04 -.985E-04
   -.469E+02 -.867E+02 0.106E+03   0.647E+02 0.973E+02 -.134E+03   -.178E+02 -.106E+02 0.273E+02   0.654E-04 0.466E-03 -.160E-03
   -.467E+02 -.894E+02 0.954E+02   0.637E+02 0.995E+02 -.121E+03   -.171E+02 -.101E+02 0.258E+02   -.847E-04 0.129E-03 0.168E-03
   0.409E+02 0.769E+02 -.104E+03   -.580E+02 -.842E+02 0.131E+03   0.171E+02 0.726E+01 -.273E+02   -.188E-03 0.214E-04 -.464E-03
   0.459E+02 0.895E+02 -.971E+02   -.633E+02 -.994E+02 0.125E+03   0.173E+02 0.982E+01 -.274E+02   0.811E-04 0.131E-03 0.174E-03
   0.413E+02 0.769E+02 -.106E+03   -.587E+02 -.859E+02 0.134E+03   0.174E+02 0.899E+01 -.277E+02   -.382E-04 -.113E-04 -.306E-04
   -.916E+02 -.631E+01 0.976E+02   0.109E+03 -.259E+01 -.125E+03   -.174E+02 0.890E+01 0.272E+02   0.131E-03 0.618E-04 -.650E-03
   -.903E+02 -.758E+01 0.106E+03   0.106E+03 -.288E+01 -.135E+03   -.157E+02 0.104E+02 0.288E+02   0.335E-03 -.145E-04 0.835E-03
   -.933E+02 -.281E+01 0.970E+02   0.110E+03 -.675E+01 -.123E+03   -.172E+02 0.955E+01 0.262E+02   0.450E-04 -.268E-04 -.202E-03
   0.850E+02 -.106E+01 -.106E+03   -.101E+03 0.118E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   -.379E-04 -.334E-04 -.529E-03
   0.915E+02 -.960E+01 -.858E+02   -.106E+03 0.208E+02 0.113E+03   0.149E+02 -.112E+02 -.271E+02   -.376E-03 -.173E-03 0.104E-02
   0.858E+02 0.310E+01 -.106E+03   -.102E+03 0.727E+01 0.135E+03   0.164E+02 -.104E+02 -.282E+02   -.455E-04 -.562E-05 -.152E-03
   0.539E+02 -.793E+02 0.971E+02   -.545E+02 0.995E+02 -.124E+03   0.635E+00 -.201E+02 0.271E+02   -.809E-04 0.755E-04 -.702E-03
   0.568E+02 -.741E+02 0.105E+03   -.555E+02 0.934E+02 -.133E+03   -.132E+01 -.192E+02 0.282E+02   -.204E-03 0.124E-03 0.904E-03
   0.505E+02 -.797E+02 0.973E+02   -.506E+02 0.993E+02 -.124E+03   0.136E+00 -.196E+02 0.265E+02   -.348E-04 0.531E-04 -.207E-03
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.942E+02 0.133E+03   0.145E+01 0.193E+02 -.272E+02   0.166E-04 -.800E-04 -.474E-03
   -.430E+02 0.813E+02 -.801E+02   0.403E+02 -.100E+03 0.106E+03   0.256E+01 0.190E+02 -.262E+02   0.358E-03 -.332E-03 0.919E-03
   -.459E+02 0.749E+02 -.106E+03   0.449E+02 -.946E+02 0.134E+03   0.103E+01 0.196E+02 -.283E+02   0.179E-04 -.648E-04 -.174E-03
   0.412E+02 0.860E+02 0.970E+02   -.579E+02 -.982E+02 -.124E+03   0.167E+02 0.122E+02 0.268E+02   -.935E-04 -.130E-03 -.743E-03
   0.465E+02 0.844E+02 0.104E+03   -.638E+02 -.945E+02 -.131E+03   0.172E+02 0.981E+01 0.265E+02   -.407E-06 0.404E-03 0.111E-02
   0.450E+02 0.831E+02 0.951E+02   -.621E+02 -.933E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   0.139E-04 -.162E-04 -.202E-03
   -.443E+02 -.750E+02 -.105E+03   0.620E+02 0.839E+02 0.132E+03   -.177E+02 -.890E+01 -.270E+02   0.444E-04 0.894E-04 -.518E-03
   -.516E+02 -.560E+02 -.898E+02   0.686E+02 0.636E+02 0.116E+03   -.170E+02 -.761E+01 -.260E+02   0.256E-03 0.108E-02 0.120E-02
   -.426E+02 -.787E+02 -.105E+03   0.602E+02 0.880E+02 0.133E+03   -.176E+02 -.930E+01 -.281E+02   -.143E-04 -.987E-06 -.196E-03
   -.654E+02 -.234E+02 -.522E+01   0.911E+02 0.425E+02 0.554E+01   -.257E+02 -.191E+02 -.325E+00   -.260E-04 -.155E-04 -.300E-03
   -.689E+02 -.251E+02 0.722E+01   0.944E+02 0.453E+02 -.670E+01   -.254E+02 -.202E+02 -.484E+00   0.114E-03 0.149E-03 0.477E-03
   -.639E+02 -.233E+02 -.582E+01   0.897E+02 0.423E+02 0.639E+01   -.258E+02 -.190E+02 -.564E+00   0.491E-04 0.658E-04 -.145E-03
   0.645E+02 0.242E+02 -.863E+00   -.905E+02 -.430E+02 0.669E+00   0.260E+02 0.188E+02 0.192E+00   0.623E-04 0.288E-04 -.744E-03
   0.711E+02 0.242E+02 0.824E+01   -.963E+02 -.444E+02 -.917E+01   0.252E+02 0.202E+02 0.953E+00   -.410E-04 0.424E-03 0.747E-03
   0.632E+02 0.240E+02 -.184E+01   -.889E+02 -.432E+02 0.191E+01   0.257E+02 0.192E+02 -.838E-01   0.370E-05 0.312E-04 -.693E-04
   0.520E+02 -.414E+02 -.505E+01   -.815E+02 0.542E+02 0.516E+01   0.294E+02 -.128E+02 -.116E+00   0.215E-04 0.473E-04 -.295E-03
   0.579E+02 -.326E+02 0.687E+01   -.878E+02 0.451E+02 -.715E+01   0.299E+02 -.125E+02 0.322E+00   -.141E-03 0.224E-03 0.416E-03
   0.509E+02 -.453E+02 -.400E+01   -.802E+02 0.581E+02 0.457E+01   0.293E+02 -.129E+02 -.579E+00   0.279E-04 0.113E-04 -.153E-03
   -.524E+02 0.485E+02 -.223E+01   0.816E+02 -.613E+02 0.204E+01   -.292E+02 0.127E+02 0.180E+00   0.276E-04 -.260E-04 -.787E-03
   -.530E+02 0.330E+02 0.875E+01   0.835E+02 -.442E+02 -.944E+01   -.306E+02 0.111E+02 0.718E+00   -.583E-03 0.160E-03 0.825E-03
   -.527E+02 0.433E+02 -.232E+01   0.822E+02 -.560E+02 0.233E+01   -.295E+02 0.127E+02 -.121E-01   -.176E-04 0.155E-04 -.905E-04
   0.113E+02 0.659E+02 -.828E+00   -.758E+01 -.977E+02 0.578E+00   -.371E+01 0.318E+02 0.249E+00   -.889E-05 0.936E-05 -.287E-03
   -.628E+01 0.639E+02 0.145E+02   0.115E+02 -.957E+02 -.147E+02   -.520E+01 0.317E+02 0.195E+00   0.190E-04 -.252E-03 0.472E-03
   0.115E+02 0.677E+02 -.429E+01   -.781E+01 -.995E+02 0.453E+01   -.367E+01 0.318E+02 -.242E+00   0.928E-05 -.618E-04 -.136E-03
   -.912E+01 -.692E+02 -.102E+02   0.559E+01 0.101E+03 0.108E+02   0.353E+01 -.319E+02 -.571E+00   0.148E-03 -.498E-04 -.725E-03
   -.354E+01 -.668E+02 0.274E+01   -.181E+01 0.985E+02 -.283E+01   0.537E+01 -.318E+02 0.760E-01   0.242E-03 -.204E-03 0.807E-03
   -.103E+02 -.668E+02 -.417E+01   0.655E+01 0.987E+02 0.453E+01   0.379E+01 -.319E+02 -.365E+00   0.140E-04 -.281E-04 -.681E-04
   -.859E+02 0.126E+02 -.156E+00   0.114E+03 0.217E+01 -.821E+00   -.285E+02 -.148E+02 0.985E+00   0.647E-04 -.132E-04 -.238E-03
   -.856E+02 0.639E+01 0.315E+02   0.114E+03 0.879E+01 -.352E+02   -.281E+02 -.152E+02 0.363E+01   0.149E-03 -.132E-04 0.291E-03
   -.867E+02 0.115E+02 -.823E+00   0.115E+03 0.351E+01 0.690E-01   -.285E+02 -.150E+02 0.755E+00   0.467E-04 -.505E-04 -.643E-04
   0.848E+02 -.167E+02 -.167E+01   -.113E+03 0.198E+01 0.740E+00   0.285E+02 0.147E+02 0.950E+00   0.491E-04 -.848E-05 -.696E-03
   0.653E+02 0.338E+01 -.981E+01   -.914E+02 -.200E+02 0.117E+02   0.262E+02 0.166E+02 -.187E+01   -.225E-03 -.770E-04 0.700E-03
   0.858E+02 -.138E+02 -.468E-01   -.114E+03 -.102E+01 -.446E+00   0.284E+02 0.148E+02 0.502E+00   -.220E-05 -.206E-04 -.892E-04
   0.325E+02 -.802E+02 0.137E+01   -.596E+02 0.974E+02 -.249E+01   0.270E+02 -.172E+02 0.113E+01   -.317E-05 0.312E-04 -.250E-03
   0.387E+02 -.732E+02 0.165E+02   -.661E+02 0.900E+02 -.191E+02   0.274E+02 -.167E+02 0.249E+01   0.150E-03 -.135E-03 0.365E-03
   0.332E+02 -.816E+02 0.166E+01   -.604E+02 0.989E+02 -.274E+01   0.272E+02 -.173E+02 0.109E+01   -.400E-04 0.846E-04 -.853E-04
   -.331E+02 0.851E+02 -.104E+01   0.603E+02 -.103E+03 0.134E+00   -.272E+02 0.176E+02 0.932E+00   -.394E-04 -.267E-04 -.663E-03
   -.453E+02 0.594E+02 -.269E+01   0.730E+02 -.738E+02 0.423E+01   -.277E+02 0.144E+02 -.152E+01   0.197E-03 -.215E-03 0.614E-03
   -.311E+02 0.811E+02 -.297E+01   0.581E+02 -.983E+02 0.281E+01   -.271E+02 0.172E+02 0.166E+00   0.225E-04 0.136E-04 -.669E-04
   0.551E+02 0.680E+02 -.481E+01   -.566E+02 -.100E+03 0.445E+01   0.148E+01 0.321E+02 0.375E+00   0.633E-05 -.150E-04 -.287E-03
   0.582E+02 0.733E+02 0.387E+01   -.598E+02 -.105E+03 -.364E+01   0.149E+01 0.319E+02 -.235E+00   0.979E-04 0.192E-03 0.401E-03
   0.539E+02 0.685E+02 -.166E+01   -.553E+02 -.101E+03 0.146E+01   0.141E+01 0.321E+02 0.214E+00   -.455E-04 0.694E-04 -.676E-04
   -.538E+02 -.665E+02 0.916E+01   0.552E+02 0.984E+02 -.116E+02   -.143E+01 -.319E+02 0.249E+01   0.185E-05 0.153E-03 -.702E-03
   -.400E+02 -.574E+02 0.909E+01   0.397E+02 0.890E+02 -.967E+01   0.232E+00 -.317E+02 0.538E+00   0.122E-03 0.549E-04 0.772E-03
   -.546E+02 -.679E+02 0.112E+01   0.560E+02 0.100E+03 -.192E+01   -.139E+01 -.320E+02 0.801E+00   0.180E-05 0.259E-04 -.105E-03
   -.209E+00 0.252E+00 0.267E+02   0.231E+00 -.305E-01 -.596E+02   -.227E-01 -.222E+00 0.329E+02   -.277E-04 -.179E-04 -.167E-03
   -.355E+02 -.740E+02 0.155E+02   0.465E+02 0.101E+03 -.282E+02   -.109E+02 -.270E+02 0.124E+02   -.490E-03 -.825E-03 0.211E-02
   0.145E+00 0.568E+00 0.400E+02   -.312E+00 -.592E+00 -.727E+02   0.168E+00 0.282E-01 0.327E+02   -.119E-05 -.512E-04 -.599E-04
   0.554E+00 -.116E+01 0.178E+02   -.457E+00 0.210E+01 -.506E+02   -.100E+00 -.936E+00 0.329E+02   -.114E-03 -.157E-04 -.849E-03
   0.117E+02 0.241E+02 -.350E+01   -.305E+02 -.581E+02 -.750E+01   0.188E+02 0.341E+02 0.109E+02   -.922E-04 -.420E-05 -.363E-03
   -.428E-01 0.426E+00 0.306E+02   -.662E-02 -.407E+00 -.634E+02   0.491E-01 -.201E-01 0.329E+02   -.404E-05 -.188E-04 -.183E-04
   0.105E+03 0.450E+02 -.419E+01   -.104E+03 -.458E+02 0.422E+01   -.193E+01 0.822E+00 -.188E-01   -.772E-04 -.110E-03 -.513E-03
   0.111E+03 0.699E+02 0.102E+02   -.109E+03 -.696E+02 -.105E+02   -.271E+01 -.517E+00 0.328E+00   -.402E-03 -.142E-03 0.771E-03
   0.109E+03 0.510E+02 0.133E+02   -.107E+03 -.517E+02 -.125E+02   -.193E+01 0.729E+00 -.764E+00   0.393E-05 0.178E-05 -.963E-04
   -.110E+03 -.478E+02 -.925E+01   0.108E+03 0.486E+02 0.886E+01   0.198E+01 -.801E+00 0.407E+00   0.349E-04 0.233E-03 -.112E-02
   -.113E+03 -.554E+02 0.237E+01   0.110E+03 0.542E+02 -.197E+01   0.281E+01 0.100E+01 -.376E+00   0.127E-03 0.330E-03 0.875E-03
   -.109E+03 -.490E+02 0.707E+01   0.107E+03 0.497E+02 -.658E+01   0.197E+01 -.752E+00 -.490E+00   0.248E-05 0.343E-04 -.187E-03
   -.954E+02 0.700E+02 -.238E+01   0.950E+02 -.679E+02 0.241E+01   0.322E+00 -.213E+01 -.233E-01   0.861E-04 0.180E-05 -.439E-03
   -.891E+02 0.456E+02 0.209E+02   0.893E+02 -.439E+02 -.213E+02   -.179E+00 -.170E+01 0.368E+00   0.620E-03 -.845E-04 0.822E-03
   -.966E+02 0.709E+02 0.125E+02   0.964E+02 -.689E+02 -.118E+02   0.177E+00 -.204E+01 -.730E+00   0.339E-04 -.120E-03 -.136E-03
   0.902E+02 -.760E+02 -.106E+02   -.900E+02 0.739E+02 0.102E+02   -.178E+00 0.212E+01 0.423E+00   -.134E-03 -.981E-04 -.125E-02
   0.134E+03 -.788E+02 0.777E+01   -.130E+03 0.764E+02 -.748E+01   -.377E+01 0.253E+01 -.294E+00   -.439E-03 -.182E-03 0.124E-02
   0.955E+02 -.692E+02 0.569E+01   -.952E+02 0.672E+02 -.521E+01   -.309E+00 0.208E+01 -.482E+00   -.543E-04 -.400E-04 -.161E-03
   -.111E+02 -.118E+03 -.141E+01   0.948E+01 0.117E+03 0.149E+01   0.162E+01 0.135E+01 -.730E-01   -.467E-04 0.764E-04 -.482E-03
   0.204E+02 -.105E+03 0.172E+02   -.211E+02 0.104E+03 -.178E+02   0.580E+00 0.123E+01 0.459E+00   -.351E-03 0.298E-03 0.823E-03
   -.976E+01 -.119E+03 0.133E+02   0.811E+01 0.118E+03 -.126E+02   0.164E+01 0.122E+01 -.706E+00   -.294E-04 0.357E-04 -.156E-03
   0.133E+02 0.115E+03 -.170E+02   -.116E+02 -.113E+03 0.164E+02   -.174E+01 -.126E+01 0.626E+00   -.886E-04 -.195E-03 -.110E-02
   -.234E+02 0.136E+03 0.810E+01   0.227E+02 -.132E+03 -.796E+01   0.567E+00 -.394E+01 -.128E+00   0.229E-03 -.326E-03 0.991E-03
   0.124E+02 0.118E+03 0.606E+01   -.108E+02 -.117E+03 -.554E+01   -.165E+01 -.131E+01 -.507E+00   0.377E-04 -.426E-04 -.101E-03
   0.528E+00 0.183E+01 -.608E+02   -.220E+00 -.190E+01 0.603E+02   -.305E+00 0.584E-01 0.526E+00   -.126E-04 -.198E-04 -.546E-03
   -.666E+01 0.492E+01 -.466E+02   0.647E+01 -.494E+01 0.473E+02   0.208E+00 -.138E-01 -.633E+00   0.141E-03 -.614E-04 0.490E-03
   0.131E+01 0.132E+01 -.558E+02   -.126E+01 -.130E+01 0.561E+02   -.495E-01 -.238E-01 -.317E+00   -.968E-05 0.171E-04 -.160E-03
   0.212E+01 0.145E+02 0.412E+02   -.206E+01 -.143E+02 -.418E+02   -.890E-01 -.258E+00 0.660E+00   0.215E-03 0.742E-05 -.704E-03
   0.122E+01 -.358E+01 0.595E+02   -.146E+01 0.358E+01 -.589E+02   0.219E+00 0.344E-02 -.639E+00   -.349E-04 0.429E-04 0.568E-03
   -.335E+00 -.893E-01 0.486E+02   0.361E+00 0.879E-01 -.485E+02   -.267E-01 0.335E-02 -.291E-01   0.280E-04 0.145E-04 -.131E-03
   0.491E+01 0.157E+01 -.670E+02   -.479E+01 -.156E+01 0.668E+02   -.128E+00 -.131E-01 0.187E+00   0.103E-03 -.378E-04 -.113E-02
   0.575E+01 -.121E+02 -.392E+02   -.600E+01 0.119E+02 0.388E+02   0.213E+00 0.205E+00 0.320E+00   0.137E-03 0.818E-04 0.163E-02
   0.419E+00 0.197E+01 -.429E+02   -.422E+00 -.195E+01 0.438E+02   0.415E-02 -.226E-01 -.913E+00   -.520E-04 0.433E-04 -.274E-03
   -.564E+01 0.195E+01 0.396E+02   0.562E+01 -.197E+01 -.401E+02   0.190E-01 0.179E-01 0.456E+00   0.254E-05 0.564E-04 -.105E-02
   -.124E+02 0.208E+02 0.555E+02   0.123E+02 -.205E+02 -.564E+02   0.671E-01 -.286E+00 0.878E+00   0.906E-04 -.788E-04 0.165E-02
   -.125E+01 -.214E+01 0.605E+02   0.121E+01 0.212E+01 -.599E+02   0.329E-01 0.192E-01 -.626E+00   0.433E-04 0.313E-04 -.331E-03
   0.102E+02 0.409E+02 -.186E+01   -.112E+02 -.401E+02 0.200E+01   0.991E+00 -.777E+00 -.152E+00   0.422E-06 -.280E-04 -.237E-03
   0.797E+01 0.289E+02 0.150E+02   -.902E+01 -.284E+02 -.150E+02   0.114E+01 -.556E+00 0.150E-01   -.553E-04 -.878E-04 0.348E-03
   0.101E+02 0.405E+02 -.232E+01   -.110E+02 -.397E+02 0.301E+01   0.910E+00 -.773E+00 -.732E+00   -.206E-04 -.618E-04 -.727E-04
   -.773E+01 -.439E+02 -.276E+01   0.880E+01 0.430E+02 0.279E+01   -.108E+01 0.831E+00 -.305E-01   0.981E-04 -.332E-04 -.546E-03
   -.199E+02 -.444E+02 -.703E+00   0.217E+02 0.433E+02 0.472E+00   -.172E+01 0.122E+01 0.214E+00   0.990E-04 -.206E-06 0.541E-03
   -.947E+01 -.420E+02 -.616E+00   0.105E+02 0.412E+02 0.998E+00   -.103E+01 0.762E+00 -.392E+00   0.131E-04 -.216E-04 -.697E-04
   -.408E+02 -.129E+02 -.143E+01   0.406E+02 0.116E+02 0.156E+01   0.199E+00 0.131E+01 -.149E+00   0.111E-04 -.167E-04 -.233E-03
   -.383E+02 -.675E+01 0.118E+02   0.383E+02 0.564E+01 -.121E+02   -.416E-01 0.115E+01 0.305E+00   0.554E-04 -.140E-03 0.365E-03
   -.407E+02 -.118E+02 -.236E+01   0.404E+02 0.106E+02 0.309E+01   0.268E+00 0.118E+01 -.760E+00   0.447E-04 0.523E-05 -.891E-04
   0.430E+02 0.138E+02 0.137E+00   -.428E+02 -.126E+02 -.128E+00   -.260E+00 -.119E+01 0.636E-02   0.249E-04 0.299E-04 -.566E-03
   0.496E+02 0.793E+01 0.126E+01   -.496E+02 -.595E+01 -.131E+01   -.176E+00 -.203E+01 0.302E-01   -.914E-04 0.276E-04 0.521E-03
   0.414E+02 0.123E+02 -.129E+01   -.413E+02 -.110E+02 0.162E+01   -.152E+00 -.127E+01 -.344E+00   -.655E-05 0.163E-04 -.613E-04
   0.316E+02 -.280E+02 -.324E+01   -.305E+02 0.285E+02 0.339E+01   -.117E+01 -.475E+00 -.157E+00   0.122E-04 0.499E-04 -.247E-03
   0.269E+02 -.215E+02 0.702E+01   -.262E+02 0.220E+02 -.770E+01   -.717E+00 -.611E+00 0.628E+00   0.545E-04 0.308E-03 0.339E-03
   0.307E+02 -.313E+02 -.115E+01   -.295E+02 0.317E+02 0.172E+01   -.123E+01 -.395E+00 -.613E+00   -.356E-04 0.600E-04 -.932E-04
   -.308E+02 0.303E+02 -.902E+00   0.296E+02 -.309E+02 0.817E+00   0.124E+01 0.540E+00 0.848E-01   -.686E-04 0.250E-04 -.609E-03
   -.254E+02 0.287E+02 0.716E+01   0.245E+02 -.299E+02 -.663E+01   0.988E+00 0.933E+00 -.494E+00   -.145E-04 0.105E-03 0.613E-03
   -.317E+02 0.294E+02 -.119E+01   0.305E+02 -.299E+02 0.165E+01   0.120E+01 0.507E+00 -.460E+00   0.109E-05 0.146E-04 -.855E-04
   0.505E+00 0.106E+01 -.785E+02   -.550E+00 -.127E+01 0.864E+02   0.308E-01 0.201E+00 -.785E+01   -.281E-04 -.655E-05 -.747E-04
   -.927E+01 -.147E+02 -.736E+02   0.107E+02 0.171E+02 0.815E+02   -.124E+01 -.209E+01 -.786E+01   -.570E-05 -.167E-05 -.170E-04
   -.136E+00 0.964E-02 -.756E+02   0.148E+00 -.103E-01 0.834E+02   -.119E-01 -.128E-02 -.784E+01   -.144E-05 -.219E-05 -.977E-05
   0.279E-01 0.475E+00 -.754E+02   -.391E-01 -.524E+00 0.832E+02   0.924E-02 0.461E-01 -.785E+01   -.692E-05 -.336E-05 -.872E-04
   -.195E+02 -.328E+02 0.514E+02   0.218E+02 0.374E+02 -.571E+02   -.245E+01 -.468E+01 0.568E+01   -.730E-04 -.105E-03 0.141E-03
   -.210E+00 0.256E+00 -.749E+02   0.238E+00 -.277E+00 0.827E+02   -.223E-01 0.284E-01 -.784E+01   -.166E-06 -.663E-05 -.328E-04
   0.160E+02 0.335E+02 -.345E+02   -.183E+02 -.395E+02 0.381E+02   0.246E+01 0.622E+01 -.348E+01   0.221E-05 0.413E-04 0.227E-03
 -----------------------------------------------------------------------------------------------
   -.151E+01 -.571E+01 -.115E+03   0.711E-13 0.185E-12 -.284E-12   0.150E+01 0.571E+01 0.115E+03   0.132E-03 0.829E-03 0.682E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84436      0.70478      0.42452         0.004913      0.003100      0.005996
      2.65046      0.62424      7.41379         0.043876     -0.013698     -0.018941
      2.82504      0.68544     14.23855         0.024584     -0.008828      0.016189
      1.87964      7.54968      6.39651         0.024473      0.003145      0.004524
      1.98568      7.57563     13.27235         0.120797     -0.010685      0.015408
      1.88609      7.55765     20.20670         0.008075      0.002113      0.010147
      7.57525      2.12535      0.43618        -0.005414      0.002936      0.008074
      7.70808      2.05677      7.42309        -0.006334      0.039169     -0.021488
      7.53799      2.10789     14.25988        -0.032876      0.022148      0.038905
     -2.63260      6.12021      6.35874        -0.026584      0.010063     -0.001018
     -2.83723      6.19869     13.24854        -0.031251      0.097972      0.033276
     -2.70228      6.14023     20.19574        -0.008670      0.004550      0.008889
      3.95519      5.47515      0.41968        -0.000083     -0.007840      0.008293
      3.98248      5.48139      7.33625        -0.034751     -0.080426      0.007814
      3.94196      5.44237     14.24242        -0.019396     -0.043540      0.000372
      0.84870      2.97103      6.42490        -0.013707     -0.045325      0.021644
      0.80319      2.76141     13.29638        -0.042865     -0.091362      0.049555
      0.83604      2.88820     20.21002        -0.000512     -0.004236      0.017975
      1.95155      7.63732      3.89568        -0.001360     -0.005034      0.006245
      1.83476      7.53536     10.77290         0.128153     -0.007576     -0.017200
      1.93477      7.59799     17.70618        -0.006233     -0.007635      0.002703
      2.93356      0.74770      2.92651        -0.007919     -0.004453      0.009933
      2.94135      0.75630      9.89072         0.106641     -0.011423     -0.009732
      2.89215      0.71430     16.74178        -0.011483     -0.002712      0.005446
     -2.72262      6.16777      3.85946         0.003476      0.004078      0.005910
     -2.66996      6.12870     10.76183        -0.045127      0.083378     -0.026590
     -2.74178      6.15109     17.69414         0.007148      0.000140     -0.000367
      7.46962      2.17127      2.93551         0.004892     -0.005812      0.012700
      7.40298      2.18772      9.89535        -0.075617      0.058542     -0.033316
      7.46135      2.15644     16.75812         0.000535     -0.010323      0.024684
      0.84826      2.74779      3.92295        -0.006442      0.000106      0.010449
      0.78602      2.71046     10.82954        -0.068506     -0.245284      0.059219
      0.82617      2.81139     17.70987        -0.007087      0.005630      0.011437
      3.97489      5.42356      2.92108        -0.001454      0.011867      0.011756
      3.95278      5.47752      9.84280         0.040504     -0.056551      0.058848
      3.95766      5.40684     16.74822         0.010448      0.025942     -0.009448
     -0.82603      4.03937      1.68804        -0.005547     -0.003869      0.000523
     -0.83530      4.04268      8.65828         0.048705      0.023043      0.036355
     -0.84420      4.01958     15.49878         0.002801      0.000449      0.011844
      5.64991      4.26803      5.10931        -0.009095     -0.002134     -0.002521
      5.63109      4.23295     11.99867         0.118223      0.040557      0.019531
      5.63119      4.25142     18.94509         0.002488      0.006116     -0.006513
      1.72594      5.54950      1.67986         0.003756     -0.001976     -0.001298
      1.72604      5.56544      8.57473        -0.026335      0.011025      0.041109
      1.71281      5.52896     15.50014        -0.003825      0.006095     -0.003400
      3.07998      2.76346      5.15799        -0.004838     -0.010397     -0.004691
      3.06117      2.74927     12.03777        -0.118982     -0.001032      0.024441
      3.07067      2.75752     18.94197        -0.005293      0.001363     -0.002549
     -0.84777      7.01428      1.65859        -0.001510      0.005538     -0.001315
     -0.89049      7.00893      8.59996         0.041628     -0.036423     -0.000735
     -0.87895      6.98675     15.47494         0.005934     -0.016661      0.001090
      5.67255      1.31773      5.17370         0.005801      0.005034      0.003799
      5.62401      1.26378     12.05742         0.026306     -0.100100     -0.005032
      5.64472      1.29066     18.95774         0.000655     -0.004841     -0.002189
      5.04179      1.05180      1.61483         0.002070      0.002798      0.007374
      4.95009      1.06123      8.44162         0.073889     -0.031996     -0.024875
      5.01446      1.02444     15.43676         0.011826     -0.000798      0.001907
     -0.24071      7.28577      5.09737         0.015903      0.002948      0.019149
     -0.21747      7.20599     12.13498         0.075117     -0.080232      0.012209
     -0.24403      7.25174     18.91741        -0.000464      0.000681      0.008859
      6.16551      3.85311      1.61767        -0.003741      0.000291      0.007541
      6.17516      3.81276      8.47331         0.019127      0.079303     -0.037379
      6.14979      3.84159     15.43720        -0.015637      0.021298      0.018938
     -1.34070      4.42879      5.05997        -0.006385      0.011359      0.022512
     -1.37832      4.48384     12.11641         0.043405      0.096846      0.013349
     -1.36294      4.44314     18.92428        -0.000986     -0.000315      0.008031
      3.16293      3.42294      1.64794         0.002175     -0.002873      0.011093
      3.16441      3.44620      8.59448        -0.097949     -0.007560     -0.008706
      3.14810      3.40210     15.47146        -0.008227     -0.007374      0.013412
      1.63831      4.88518      5.03114        -0.012487     -0.018873      0.023501
      1.56793      4.80922     12.02753        -0.107547     -0.073545     -0.036953
      1.62579      4.87786     18.90561         0.001953     -0.000863      0.006696
      0.01463      0.01520      1.90711         0.000020     -0.000420      0.012776
      4.67101      8.08144      9.14690         0.133983      0.203862     -0.367221
      4.76802      8.27233     15.71644         0.000614      0.004144     -0.035813
      0.01876      0.00842      5.35377        -0.003165     -0.005208      0.013713
      9.50254     -0.03461     12.14290         0.033449      0.055580     -0.146739
      0.00661      0.00975     19.16947        -0.000300     -0.000829      0.010588
      1.20434      2.08745      1.66335         0.000390      0.001347      0.009487
      1.15929      2.09153      8.58476        -0.114698     -0.223692      0.021760
      1.19567      2.07407     15.53936         0.000672     -0.013410      0.022929
      3.58756      6.22665      5.08296        -0.008971     -0.024555      0.018676
      3.50527      6.06561     12.05095        -0.019091     -0.107324      0.026024
      3.58296      6.20982     18.95349         0.002275     -0.000889     -0.001569
      7.17338      0.01733      1.65623        -0.000739     -0.001261      0.004247
      7.11498      0.01372      8.57179         0.018326      0.031822     -0.062834
      7.15245      0.00127     15.52484         0.019556      0.004776     -0.008722
      2.39450      0.01926      5.08124         0.009533      0.002520      0.009922
      2.60464     -0.03223     12.03889         0.103533      0.052540      0.003029
      2.39962      0.00840     18.95397         0.000240     -0.000417      0.000430
     -3.56958      6.21556      1.64372         0.001020     -0.000678      0.006401
     -3.42991      6.19619      8.51356        -0.096189      0.048484     -0.053670
      5.96827      6.20168     15.51524        -0.011786      0.019644     -0.015011
     -1.18157      2.06953      5.09870         0.002212      0.013707      0.005413
      8.13973      2.25129     12.05819        -0.179073      0.071595      0.016258
     -1.19077      2.08192     18.96028        -0.002349     -0.001199      0.004882
      0.03150      5.52009      6.81103         0.003648     -0.013954      0.025352
      0.01291      5.48932     13.83138         0.015205     -0.026599      0.022012
      0.01840      5.52228     20.68221        -0.000194     -0.000671      0.005341
      4.76515      2.84804      6.79239        -0.025251      0.007962      0.011074
      4.74999      2.77431     13.77204        -0.017693      0.001034     -0.005665
      4.77463      2.78143     20.65750        -0.000446      0.001936      0.000891
      4.80158      2.76277      3.37880        -0.003025     -0.001063      0.005226
      4.78304      2.71875     10.26469        -0.037897      0.032291     -0.023566
      4.78697      2.75659     17.24467         0.001093     -0.003424      0.000478
      0.00247      5.56286      3.35276         0.001092     -0.001057      0.009116
     -0.00087      5.56968     10.28916         0.002618      0.015722     -0.017755
     -0.00868      5.52514     17.23066        -0.003544      0.004321      0.008117
      3.68819      0.27288      1.65554        -0.002324     -0.013148     -0.013511
      3.61446      0.26360      8.57414         0.084806      0.012449      0.042552
      3.66076      0.24688     15.48211        -0.016168      0.009367     -0.038545
      1.11914      8.05525      5.13864        -0.006317     -0.012392     -0.008169
      1.12331      8.00744     12.06357         0.075422      0.108172     -0.016690
      1.10925      8.03204     18.95206        -0.006646      0.006742     -0.009773
      7.51602      3.06923      1.66918         0.010502      0.005501     -0.014030
      7.53098      3.04760      8.60101        -0.091184      0.040188      0.044036
      7.49590      3.05429     15.49880         0.001654     -0.020167     -0.030117
     -2.68411      5.22392      5.09041         0.001049      0.013820      0.014258
     -2.74306      5.24651     12.03303        -0.095018     -0.045089     -0.016779
     -2.71545      5.22527     18.94483        -0.008146     -0.010649     -0.009720
      3.16951      4.98492      1.66867        -0.008427      0.007750     -0.011523
      3.17280      5.01158      8.57265        -0.044852     -0.177152     -0.045621
      3.15621      4.96343     15.50145         0.011547      0.004677     -0.039444
      1.63332      3.32513      5.12890        -0.004347     -0.007057     -0.000987
      1.59190      3.24594     12.05103         0.048779     -0.206787      0.028018
      1.62473      3.31585     18.94658         0.012599      0.005470     -0.004375
     -4.76089      8.25565      6.33142        -0.014169     -0.018438      0.036655
      0.11863      0.24974     13.06493         0.154574      0.343566      0.018874
      0.00812      0.00968     20.14876        -0.000247     -0.002025     -0.016225
      0.01352      0.00911      2.88576        -0.001932     -0.002828     -0.017881
      0.28597      0.60029     11.45701        -0.140911     -0.078576     -0.059540
      4.77118      8.26928     16.69602         0.004902      0.007587     -0.000578
      4.35054      7.26372      9.59724         0.062036      0.257366      0.130141
 -----------------------------------------------------------------------------------
    total drift:                               -0.001825      0.005523     -0.005127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.09955930 eV

  energy  without entropy=     -941.09955930  energy(sigma->0) =     -941.09955930
 
 d Force = 0.4125809E-01[ 0.364E-01, 0.461E-01]  d Energy = 0.4129400E-01-0.359E-04
 d Force = 0.8958268E+00[ 0.863E+00, 0.929E+00]  d Ewald  = 0.8957035E+00 0.123E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.16996     -3.81012     -0.35703
     -3.81012    -50.78716     -0.64429
     -0.35703     -0.64429    -50.46842
  FORCES: max atom, RMS     0.440866    0.090716
  FORCE total and by dimension    1.046186    0.367221
  Stress total and by dimension   86.468852   50.787164
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.528E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3006
 eigenvalue spectrum of G is  0.0046  0.5966


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.36 KBytes
  max/ min on nodes  :       5759.16       4782.46

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.56: real time   14.62


----------------------------------------- Iteration   13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2021704E-01  (-0.4851846E+00)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8782744 magnetization 

 Broyden mixing:
  rms(total) = 0.69485E-01    rms(broyden)= 0.69322E-01
  rms(prec ) = 0.70644E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.98319221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77736368
  PAW double counting   =    101792.42117051  -101788.81351748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98757516
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.11977621 eV

  energy without entropy =     -941.11977621  energy(sigma->0) =     -941.11977621


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1242812E-01  (-0.1533446E-01)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8794790 magnetization 

 Broyden mixing:
  rms(total) = 0.27598E-01    rms(broyden)= 0.27535E-01
  rms(prec ) = 0.28904E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0281
  1.0281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.52286781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.74424483
  PAW double counting   =    101786.51387607  -101782.91050051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.42293135
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13220432 eV

  energy without entropy =     -941.13220432  energy(sigma->0) =     -941.13220432


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4913
 total energy-change (2. order) : 0.1496144E-02  (-0.4663522E-03)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8786749 magnetization 

 Broyden mixing:
  rms(total) = 0.15821E-01    rms(broyden)= 0.15811E-01
  rms(prec ) = 0.16627E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5875
  1.0060  2.1691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.61759263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75155827
  PAW double counting   =    101782.17521340  -101778.57005101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33581066
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13070818 eV

  energy without entropy =     -941.13070818  energy(sigma->0) =     -941.13070818


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4295
 total energy-change (2. order) : 0.2903868E-03  (-0.3408208E-03)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8771530 magnetization 

 Broyden mixing:
  rms(total) = 0.51369E-02    rms(broyden)= 0.51293E-02
  rms(prec ) = 0.54947E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3862
  2.1000  1.0294  1.0294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.67999747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75717009
  PAW double counting   =    101775.26973874  -101771.65893900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.28436459
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13041779 eV

  energy without entropy =     -941.13041779  energy(sigma->0) =     -941.13041779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6328
 total energy-change (2. order) : 0.9475916E-04  (-0.3177202E-04)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8772914 magnetization 

 Broyden mixing:
  rms(total) = 0.19646E-02    rms(broyden)= 0.19629E-02
  rms(prec ) = 0.20926E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  2.3397  1.1016  1.1016  0.9650

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.61301202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75220207
  PAW double counting   =    101774.30050545  -101770.68669979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.34929318
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13032303 eV

  energy without entropy =     -941.13032303  energy(sigma->0) =     -941.13032303


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.22: real time    1.23
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  6600
 total energy-change (2. order) :-0.2514193E-05  (-0.7007736E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8773671 magnetization 

 Broyden mixing:
  rms(total) = 0.10119E-02    rms(broyden)= 0.10113E-02
  rms(prec ) = 0.10937E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4890
  2.6291  1.0814  1.0814  1.3266  1.3266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.60769842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75173118
  PAW double counting   =    101773.14780783  -101769.53101827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35712232
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13032555 eV

  energy without entropy =     -941.13032555  energy(sigma->0) =     -941.13032555


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5992
 total energy-change (2. order) :-0.1442924E-05  (-0.3196961E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8772530 magnetization 

 Broyden mixing:
  rms(total) = 0.58649E-03    rms(broyden)= 0.58615E-03
  rms(prec ) = 0.63447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4565
  2.7164  2.0160  1.0285  0.9562  1.0111  1.0111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.62108282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75271753
  PAW double counting   =    101772.68391082  -101769.06524307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.34660390
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13032699 eV

  energy without entropy =     -941.13032699  energy(sigma->0) =     -941.13032699


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5007
 total energy-change (2. order) :-0.2033485E-06  (-0.1289836E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8772911 magnetization 

 Broyden mixing:
  rms(total) = 0.15486E-03    rms(broyden)= 0.15452E-03
  rms(prec ) = 0.17871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5272
  2.6624  2.0048  2.0048  1.0433  0.9740  1.0007  1.0007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.61504792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75226457
  PAW double counting   =    101772.61034827  -101768.99089518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35297138
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13032719 eV

  energy without entropy =     -941.13032719  energy(sigma->0) =     -941.13032719


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   13(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.92

 eigenvalue-minimisations  :  2844
 total energy-change (2. order) :-0.5603943E-07  (-0.2200934E-06)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8772911 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.60242603
  -Hartree energ DENC   =    -17311.61493629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75229634
  PAW double counting   =    101772.68323553  -101769.06362809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35326918
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.13032725 eV

  energy without entropy =     -941.13032725  energy(sigma->0) =     -941.13032725


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2495       2 -71.5841       3 -71.6358       4 -71.3016       5 -71.8080
       6 -71.2548       7 -71.2329       8 -71.5639       9 -71.6671      10 -71.3526
      11 -71.7448      12 -71.2576      13 -71.2518      14 -71.5007      15 -71.6308
      16 -71.3125      17 -71.8101      18 -71.2475      19 -71.2977      20 -71.7556
      21 -71.3456      22 -71.2189      23 -71.6554      24 -71.4610      25 -71.3309
      26 -71.7164      27 -71.3418      28 -71.2048      29 -71.6840      30 -71.4787
      31 -71.2861      32 -71.9106      33 -71.3543      34 -71.2152      35 -71.6977
      36 -71.4725      37 -71.4560      38 -71.8037      39 -71.7769      40 -71.5701
      41 -72.0363      42 -71.5270      43 -71.4619      44 -71.7442      45 -71.7817
      46 -71.5703      47 -72.0080      48 -71.5302      49 -71.4673      50 -71.8102
      51 -71.7526      52 -71.5424      53 -72.1025      54 -71.5254      55 -71.4380
      56 -71.8036      57 -71.7312      58 -71.5254      59 -72.1437      60 -71.5046
      61 -71.4255      62 -71.8019      63 -71.7498      64 -71.5328      65 -72.0587
      66 -71.5051      67 -71.4375      68 -71.7859      69 -71.7511      70 -71.5247
      71 -72.0800      72 -71.5052      73 -70.9072      74 -70.7891      75 -71.1998
      76 -71.0472      77 -74.7936      78 -70.9711      79 -44.3273      80 -44.9800
      81 -44.5648      82 -44.4165      83 -45.1100      84 -44.3879      85 -44.3203
      86 -44.5648      87 -44.5893      88 -44.4412      89 -45.0858      90 -44.3879
      91 -44.3106      92 -44.6900      93 -44.5932      94 -44.4412      95 -45.1227
      96 -44.3811      97 -44.8757      98 -44.9677      99 -44.6610     100 -44.6939
     101 -44.9937     102 -44.5636     103 -44.6995     104 -45.0986     105 -44.8277
     106 -44.5688     107 -45.0427     108 -44.7217     109 -86.2778     110 -86.6510
     111 -86.5828     112 -86.3528     113 -86.8675     114 -86.3426     115 -86.2684
     116 -86.6461     117 -86.5995     118 -86.3758     119 -86.8118     120 -86.3423
     121 -86.2775     122 -86.6229     123 -86.5913     124 -86.3631     125 -86.8786
     126 -86.3439     127 -35.7702     128 -38.3587     129 -35.6828     130 -35.6345
     131 -38.2930     132 -35.8868     133 -35.4089
 
 
 
 E-fermi :   2.2910     XC(G=0): -10.0055     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2693      2.00000
      2     -36.2382      2.00000
      3     -36.2349      2.00000
      4     -36.2079      2.00000
      5     -36.1591      2.00000
      6     -36.1135      2.00000
      7     -36.0930      2.00000
      8     -36.0836      2.00000
      9     -35.9804      2.00000
     10     -35.9377      2.00000
     11     -35.8417      2.00000
     12     -35.8264      2.00000
     13     -35.8128      2.00000
     14     -35.8044      2.00000
     15     -35.7719      2.00000
     16     -35.7191      2.00000
     17     -35.7159      2.00000
     18     -35.6950      2.00000
     19     -35.6927      2.00000
     20     -35.6900      2.00000
     21     -35.6831      2.00000
     22     -35.5647      2.00000
     23     -35.5625      2.00000
     24     -35.5408      2.00000
     25     -35.5136      2.00000
     26     -35.5115      2.00000
     27     -35.5057      2.00000
     28     -35.4504      2.00000
     29     -35.4441      2.00000
     30     -35.4355      2.00000
     31     -19.4762      2.00000
     32     -18.6385      2.00000
     33     -18.5597      2.00000
     34     -18.5197      2.00000
     35     -18.3529      2.00000
     36     -18.3391      2.00000
     37     -18.3090      2.00000
     38     -18.2794      2.00000
     39     -18.2419      2.00000
     40     -18.2264      2.00000
     41     -18.1026      2.00000
     42     -18.0778      2.00000
     43     -18.0444      2.00000
     44     -18.0343      2.00000
     45     -18.0181      2.00000
     46     -18.0115      2.00000
     47     -17.9693      2.00000
     48     -17.8901      2.00000
     49     -17.8846      2.00000
     50     -17.6722      2.00000
     51     -17.6110      2.00000
     52     -17.5414      2.00000
     53     -17.4926      2.00000
     54     -17.4754      2.00000
     55     -17.4308      2.00000
     56     -17.3997      2.00000
     57     -17.3912      2.00000
     58     -17.3714      2.00000
     59     -17.3598      2.00000
     60     -17.3394      2.00000
     61     -17.2965      2.00000
     62     -17.2866      2.00000
     63     -17.2825      2.00000
     64     -17.2750      2.00000
     65     -17.2693      2.00000
     66     -17.2398      2.00000
     67     -17.2004      2.00000
     68     -17.1936      2.00000
     69     -17.1737      2.00000
     70     -17.1631      2.00000
     71     -17.1615      2.00000
     72     -17.1346      2.00000
     73     -17.1294      2.00000
     74     -17.1218      2.00000
     75     -17.0920      2.00000
     76     -17.0854      2.00000
     77     -17.0713      2.00000
     78     -17.0636      2.00000
     79     -17.0541      2.00000
     80     -17.0505      2.00000
     81     -17.0385      2.00000
     82     -17.0261      2.00000
     83     -17.0216      2.00000
     84     -16.9998      2.00000
     85     -16.9850      2.00000
     86     -16.9733      2.00000
     87     -16.9708      2.00000
     88     -16.9543      2.00000
     89     -16.9527      2.00000
     90     -16.9485      2.00000
     91     -16.9367      2.00000
     92     -16.9200      2.00000
     93     -16.9103      2.00000
     94     -16.9045      2.00000
     95     -16.8821      2.00000
     96     -16.8782      2.00000
     97     -16.8718      2.00000
     98     -16.8682      2.00000
     99     -16.8589      2.00000
    100     -16.8429      2.00000
    101     -16.8370      2.00000
    102     -16.8294      2.00000
    103     -16.8253      2.00000
    104     -16.8042      2.00000
    105     -16.7977      2.00000
    106     -16.7794      2.00000
    107     -16.7726      2.00000
    108     -16.7679      2.00000
    109     -16.7629      2.00000
    110     -16.7613      2.00000
    111     -16.7370      2.00000
    112     -16.7148      2.00000
    113     -16.7043      2.00000
    114     -16.7005      2.00000
    115     -16.6965      2.00000
    116     -16.6881      2.00000
    117     -16.6792      2.00000
    118     -16.6757      2.00000
    119     -16.6666      2.00000
    120     -16.6655      2.00000
    121     -16.6455      2.00000
    122     -16.6417      2.00000
    123     -16.6053      2.00000
    124     -16.6039      2.00000
    125     -16.5873      2.00000
    126     -16.5806      2.00000
    127     -16.5682      2.00000
    128     -16.5671      2.00000
    129     -16.5517      2.00000
    130     -16.5497      2.00000
    131     -16.5465      2.00000
    132     -16.4840      2.00000
    133     -16.4755      2.00000
    134     -16.4536      2.00000
    135     -16.4358      2.00000
    136     -16.4335      2.00000
    137     -16.4079      2.00000
    138     -16.3554      2.00000
    139     -16.3497      2.00000
    140     -15.7301      2.00000
    141     -15.6839      2.00000
    142     -15.6650      2.00000
    143     -15.5923      2.00000
    144     -15.5395      2.00000
    145     -15.4960      2.00000
    146     -15.4574      2.00000
    147     -15.4426      2.00000
    148     -15.4212      2.00000
    149     -15.3991      2.00000
    150     -15.3865      2.00000
    151     -15.3815      2.00000
    152     -15.3557      2.00000
    153     -15.3528      2.00000
    154     -15.3436      2.00000
    155     -15.3263      2.00000
    156     -15.3111      2.00000
    157     -15.2888      2.00000
    158     -15.2484      2.00000
    159     -15.2325      2.00000
    160     -15.2194      2.00000
    161     -15.1979      2.00000
    162     -15.1945      2.00000
    163     -15.1872      2.00000
    164     -15.1752      2.00000
    165     -15.1692      2.00000
    166     -15.1610      2.00000
    167     -15.1482      2.00000
    168     -15.1426      2.00000
    169     -15.1336      2.00000
    170     -15.1031      2.00000
    171     -15.1009      2.00000
    172     -15.0707      2.00000
    173     -15.0648      2.00000
    174     -15.0603      2.00000
    175     -15.0151      2.00000
    176     -14.9896      2.00000
    177     -14.9722      2.00000
    178     -14.9660      2.00000
    179     -14.9563      2.00000
    180     -14.9532      2.00000
    181     -14.9418      2.00000
    182     -14.9373      2.00000
    183     -14.9355      2.00000
    184     -14.9286      2.00000
    185     -14.8945      2.00000
    186     -14.8579      2.00000
    187     -14.8543      2.00000
    188     -14.8426      2.00000
    189     -14.8390      2.00000
    190     -14.8295      2.00000
    191     -14.7667      2.00000
    192     -14.7622      2.00000
    193     -14.7547      2.00000
    194     -14.7491      2.00000
    195     -14.5991      2.00000
    196     -14.5420      2.00000
    197     -14.4588      2.00000
    198     -14.3613      2.00000
    199      -7.4881      2.00000
    200      -5.4919      2.00000
    201      -5.2317      2.00000
    202      -5.1887      2.00000
    203      -5.1705      2.00000
    204      -5.1129      2.00000
    205      -4.9934      2.00000
    206      -4.9827      2.00000
    207      -4.9450      2.00000
    208      -4.9343      2.00000
    209      -4.9288      2.00000
    210      -4.8173      2.00000
    211      -4.7374      2.00000
    212      -4.7307      2.00000
    213      -4.6799      2.00000
    214      -4.6706      2.00000
    215      -4.6489      2.00000
    216      -4.5964      2.00000
    217      -4.5912      2.00000
    218      -3.6681      2.00000
    219      -3.3401      2.00000
    220      -3.3072      2.00000
    221      -3.2601      2.00000
    222      -3.1519      2.00000
    223      -3.1072      2.00000
    224      -3.0786      2.00000
    225      -3.0724      2.00000
    226      -3.0609      2.00000
    227      -3.0353      2.00000
    228      -2.9902      2.00000
    229      -2.9524      2.00000
    230      -2.9309      2.00000
    231      -2.9147      2.00000
    232      -2.8667      2.00000
    233      -2.8508      2.00000
    234      -2.8445      2.00000
    235      -2.8335      2.00000
    236      -2.8205      2.00000
    237      -2.8122      2.00000
    238      -2.8029      2.00000
    239      -2.7900      2.00000
    240      -2.7819      2.00000
    241      -2.7598      2.00000
    242      -2.7547      2.00000
    243      -2.7375      2.00000
    244      -2.7231      2.00000
    245      -2.6865      2.00000
    246      -2.6654      2.00000
    247      -2.6595      2.00000
    248      -2.6375      2.00000
    249      -2.6297      2.00000
    250      -2.6116      2.00000
    251      -2.6073      2.00000
    252      -2.5839      2.00000
    253      -2.5674      2.00000
    254      -2.5399      2.00000
    255      -2.5350      2.00000
    256      -2.5250      2.00000
    257      -2.4713      2.00000
    258      -2.4632      2.00000
    259      -2.4559      2.00000
    260      -2.4405      2.00000
    261      -2.3679      2.00000
    262      -2.3563      2.00000
    263      -2.3504      2.00000
    264      -2.3496      2.00000
    265      -2.3371      2.00000
    266      -2.3043      2.00000
    267      -2.2957      2.00000
    268      -2.2846      2.00000
    269      -2.2217      2.00000
    270      -2.2017      2.00000
    271      -2.1971      2.00000
    272      -2.1776      2.00000
    273      -2.1712      2.00000
    274      -2.1469      2.00000
    275      -2.0243      2.00000
    276      -1.9825      2.00000
    277      -1.9534      2.00000
    278      -1.6652      2.00000
    279      -1.3511      2.00000
    280      -1.2693      2.00000
    281      -1.0782      2.00000
    282      -1.0555      2.00000
    283      -1.0372      2.00000
    284      -1.0108      2.00000
    285      -0.9151      2.00000
    286      -0.8987      2.00000
    287      -0.8856      2.00000
    288      -0.8584      2.00000
    289      -0.8394      2.00000
    290      -0.8183      2.00000
    291      -0.7571      2.00000
    292      -0.7426      2.00000
    293      -0.7319      2.00000
    294      -0.7080      2.00000
    295      -0.6827      2.00000
    296      -0.6670      2.00000
    297      -0.6552      2.00000
    298      -0.6289      2.00000
    299      -0.5973      2.00000
    300      -0.5922      2.00000
    301      -0.5893      2.00000
    302      -0.5732      2.00000
    303      -0.5285      2.00000
    304      -0.5256      2.00000
    305      -0.5198      2.00000
    306      -0.5001      2.00000
    307      -0.4516      2.00000
    308      -0.4396      2.00000
    309      -0.4281      2.00000
    310      -0.4109      2.00000
    311      -0.4022      2.00000
    312      -0.3994      2.00000
    313      -0.3862      2.00000
    314      -0.3808      2.00000
    315      -0.3601      2.00000
    316      -0.3238      2.00000
    317      -0.3081      2.00000
    318      -0.2964      2.00000
    319      -0.2818      2.00000
    320      -0.2716      2.00000
    321      -0.2489      2.00000
    322      -0.2377      2.00000
    323      -0.2359      2.00000
    324      -0.2241      2.00000
    325      -0.1777      2.00000
    326      -0.1741      2.00000
    327      -0.1288      2.00000
    328      -0.1255      2.00000
    329      -0.1139      2.00000
    330      -0.0991      2.00000
    331      -0.0940      2.00000
    332      -0.0870      2.00000
    333      -0.0605      2.00000
    334      -0.0505      2.00000
    335      -0.0358      2.00000
    336      -0.0008      2.00000
    337       0.0092      2.00000
    338       0.0325      2.00000
    339       0.0856      2.00000
    340       0.1051      2.00000
    341       0.1245      2.00000
    342       0.1260      2.00000
    343       0.1419      2.00000
    344       0.1529      2.00000
    345       0.1872      2.00000
    346       0.2117      2.00000
    347       0.2234      2.00000
    348       0.2422      2.00000
    349       0.2640      2.00000
    350       0.2676      2.00000
    351       0.2845      2.00000
    352       0.2942      2.00000
    353       0.2985      2.00000
    354       0.3100      2.00000
    355       0.3670      2.00000
    356       0.3689      2.00000
    357       0.4031      2.00000
    358       0.4150      2.00000
    359       0.4268      2.00000
    360       0.4311      2.00000
    361       0.4473      2.00000
    362       0.4511      2.00000
    363       0.5253      2.00000
    364       0.5292      2.00000
    365       0.5658      2.00000
    366       0.6441      2.00000
    367       0.6477      2.00000
    368       0.7744      2.00000
    369       0.8099      2.00000
    370       0.8916      2.00000
    371       0.8955      2.00000
    372       0.9157      2.00000
    373       0.9663      2.00000
    374       1.0093      2.00000
    375       1.0183      2.00000
    376       1.0303      2.00000
    377       1.0464      2.00000
    378       1.0659      2.00000
    379       1.0826      2.00000
    380       1.0936      2.00000
    381       1.1192      2.00000
    382       1.1365      2.00000
    383       1.1425      2.00000
    384       1.1542      2.00000
    385       1.1865      2.00000
    386       1.1962      2.00000
    387       1.2137      2.00000
    388       1.2218      2.00000
    389       1.2448      2.00000
    390       1.2563      2.00000
    391       1.2666      2.00000
    392       1.2697      2.00000
    393       1.2779      2.00000
    394       1.3157      2.00000
    395       1.3272      2.00000
    396       1.3461      2.00000
    397       1.3715      2.00000
    398       1.4068      2.00000
    399       1.4364      2.00000
    400       1.4430      2.00000
    401       1.4499      2.00000
    402       1.4601      2.00000
    403       1.4679      2.00000
    404       1.4774      2.00000
    405       1.4913      2.00000
    406       1.4985      2.00000
    407       1.5108      2.00000
    408       1.5578      2.00000
    409       1.5653      2.00000
    410       1.5811      2.00000
    411       1.5876      2.00000
    412       1.5940      2.00000
    413       1.5968      2.00000
    414       1.6434      2.00000
    415       1.6527      2.00000
    416       1.6706      2.00000
    417       1.6802      2.00000
    418       1.7042      2.00000
    419       1.7351      2.00000
    420       1.7503      2.00000
    421       1.7714      2.00000
    422       1.7898      2.00000
    423       1.8167      2.00000
    424       1.8220      2.00000
    425       1.8324      2.00000
    426       1.8829      2.00000
    427       1.9064      2.00000
    428       1.9111      2.00000
    429       1.9198      2.00000
    430       1.9862      2.00000
    431       1.9900      2.00000
    432       2.0034      2.00000
    433       6.6872      0.00000
    434       7.5007      0.00000
    435       7.6861      0.00000
    436       8.0448      0.00000
    437       8.1060      0.00000
    438       8.1416      0.00000
    439       8.1597      0.00000
    440       8.3378      0.00000
    441       8.4333      0.00000
    442       8.5007      0.00000
    443       8.5345      0.00000
    444       8.5609      0.00000
    445       8.5692      0.00000
    446       8.5751      0.00000
    447       8.5790      0.00000
    448       8.6275      0.00000
    449       8.6703      0.00000
    450       8.6751      0.00000
    451       8.7050      0.00000
    452       8.7297      0.00000
    453       8.7545      0.00000
    454       8.7636      0.00000
    455       8.8339      0.00000
    456       8.8469      0.00000
    457       8.8888      0.00000
    458       8.9127      0.00000
    459       8.9299      0.00000
    460       8.9327      0.00000
    461       8.9373      0.00000
    462       8.9439      0.00000
    463       8.9696      0.00000
    464       8.9800      0.00000
    465       8.9884      0.00000
    466       9.0067      0.00000
    467       9.0294      0.00000
    468       9.0452      0.00000
    469       9.0590      0.00000
    470       9.1293      0.00000
    471       9.1450      0.00000
    472       9.1513      0.00000
    473       9.1979      0.00000
    474       9.2093      0.00000
    475       9.2194      0.00000
    476       9.2369      0.00000
    477       9.2499      0.00000
    478       9.2627      0.00000
    479       9.2847      0.00000
    480       9.2866      0.00000
    481       9.3018      0.00000
    482       9.3113      0.00000
    483       9.3165      0.00000
    484       9.3449      0.00000
    485       9.3597      0.00000
    486       9.3848      0.00000
    487       9.4113      0.00000
    488       9.4393      0.00000
    489       9.4408      0.00000
    490       9.4532      0.00000
    491       9.4705      0.00000
    492       9.4771      0.00000
    493       9.4858      0.00000
    494       9.4995      0.00000
    495       9.5080      0.00000
    496       9.5217      0.00000
    497       9.5234      0.00000
    498       9.5428      0.00000
    499       9.5772      0.00000
    500       9.5889      0.00000
    501       9.6092      0.00000
    502       9.6153      0.00000
    503       9.6314      0.00000
    504       9.6375      0.00000
    505       9.6496      0.00000
    506       9.6643      0.00000
    507       9.6846      0.00000
    508       9.6888      0.00000
    509       9.7105      0.00000
    510       9.7302      0.00000
    511       9.7458      0.00000
    512       9.7607      0.00000
    513       9.7652      0.00000
    514       9.7763      0.00000
    515       9.7895      0.00000
    516       9.8200      0.00000
    517       9.8281      0.00000
    518       9.8364      0.00000
    519       9.8508      0.00000
    520       9.8541      0.00000
    521       9.8869      0.00000
    522       9.8930      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2693      2.00000
      2     -36.2382      2.00000
      3     -36.2349      2.00000
      4     -36.2079      2.00000
      5     -36.1591      2.00000
      6     -36.1135      2.00000
      7     -36.0930      2.00000
      8     -36.0836      2.00000
      9     -35.9804      2.00000
     10     -35.9377      2.00000
     11     -35.8417      2.00000
     12     -35.8264      2.00000
     13     -35.8128      2.00000
     14     -35.8044      2.00000
     15     -35.7719      2.00000
     16     -35.7191      2.00000
     17     -35.7159      2.00000
     18     -35.6950      2.00000
     19     -35.6927      2.00000
     20     -35.6900      2.00000
     21     -35.6831      2.00000
     22     -35.5647      2.00000
     23     -35.5624      2.00000
     24     -35.5408      2.00000
     25     -35.5136      2.00000
     26     -35.5115      2.00000
     27     -35.5057      2.00000
     28     -35.4504      2.00000
     29     -35.4441      2.00000
     30     -35.4355      2.00000
     31     -19.4818      2.00000
     32     -18.6637      2.00000
     33     -18.5250      2.00000
     34     -18.4912      2.00000
     35     -18.3900      2.00000
     36     -18.3344      2.00000
     37     -18.3174      2.00000
     38     -18.2682      2.00000
     39     -18.2422      2.00000
     40     -18.1966      2.00000
     41     -18.1150      2.00000
     42     -18.0995      2.00000
     43     -18.0545      2.00000
     44     -18.0379      2.00000
     45     -18.0134      2.00000
     46     -17.9981      2.00000
     47     -17.9757      2.00000
     48     -17.9092      2.00000
     49     -17.8579      2.00000
     50     -17.6476      2.00000
     51     -17.5990      2.00000
     52     -17.5632      2.00000
     53     -17.4759      2.00000
     54     -17.4668      2.00000
     55     -17.4398      2.00000
     56     -17.4208      2.00000
     57     -17.3934      2.00000
     58     -17.3637      2.00000
     59     -17.3542      2.00000
     60     -17.3230      2.00000
     61     -17.3043      2.00000
     62     -17.2988      2.00000
     63     -17.2834      2.00000
     64     -17.2598      2.00000
     65     -17.2367      2.00000
     66     -17.2271      2.00000
     67     -17.2078      2.00000
     68     -17.2005      2.00000
     69     -17.1837      2.00000
     70     -17.1743      2.00000
     71     -17.1679      2.00000
     72     -17.1470      2.00000
     73     -17.1238      2.00000
     74     -17.1201      2.00000
     75     -17.1037      2.00000
     76     -17.0962      2.00000
     77     -17.0782      2.00000
     78     -17.0688      2.00000
     79     -17.0538      2.00000
     80     -17.0507      2.00000
     81     -17.0370      2.00000
     82     -17.0303      2.00000
     83     -17.0191      2.00000
     84     -17.0136      2.00000
     85     -16.9946      2.00000
     86     -16.9769      2.00000
     87     -16.9744      2.00000
     88     -16.9615      2.00000
     89     -16.9514      2.00000
     90     -16.9463      2.00000
     91     -16.9302      2.00000
     92     -16.9291      2.00000
     93     -16.9106      2.00000
     94     -16.8964      2.00000
     95     -16.8897      2.00000
     96     -16.8828      2.00000
     97     -16.8725      2.00000
     98     -16.8620      2.00000
     99     -16.8494      2.00000
    100     -16.8454      2.00000
    101     -16.8276      2.00000
    102     -16.8197      2.00000
    103     -16.8177      2.00000
    104     -16.8035      2.00000
    105     -16.7878      2.00000
    106     -16.7819      2.00000
    107     -16.7722      2.00000
    108     -16.7678      2.00000
    109     -16.7610      2.00000
    110     -16.7506      2.00000
    111     -16.7374      2.00000
    112     -16.7230      2.00000
    113     -16.7169      2.00000
    114     -16.7116      2.00000
    115     -16.7072      2.00000
    116     -16.7033      2.00000
    117     -16.6843      2.00000
    118     -16.6807      2.00000
    119     -16.6652      2.00000
    120     -16.6454      2.00000
    121     -16.6374      2.00000
    122     -16.6235      2.00000
    123     -16.6060      2.00000
    124     -16.5956      2.00000
    125     -16.5900      2.00000
    126     -16.5852      2.00000
    127     -16.5778      2.00000
    128     -16.5634      2.00000
    129     -16.5525      2.00000
    130     -16.5517      2.00000
    131     -16.5385      2.00000
    132     -16.5025      2.00000
    133     -16.4769      2.00000
    134     -16.4484      2.00000
    135     -16.4402      2.00000
    136     -16.4130      2.00000
    137     -16.4023      2.00000
    138     -16.3708      2.00000
    139     -16.3476      2.00000
    140     -15.7370      2.00000
    141     -15.6870      2.00000
    142     -15.6231      2.00000
    143     -15.5978      2.00000
    144     -15.5345      2.00000
    145     -15.4885      2.00000
    146     -15.4765      2.00000
    147     -15.4459      2.00000
    148     -15.4431      2.00000
    149     -15.4044      2.00000
    150     -15.3820      2.00000
    151     -15.3743      2.00000
    152     -15.3645      2.00000
    153     -15.3479      2.00000
    154     -15.3312      2.00000
    155     -15.3246      2.00000
    156     -15.3109      2.00000
    157     -15.2851      2.00000
    158     -15.2478      2.00000
    159     -15.2305      2.00000
    160     -15.2258      2.00000
    161     -15.2147      2.00000
    162     -15.1979      2.00000
    163     -15.1958      2.00000
    164     -15.1858      2.00000
    165     -15.1767      2.00000
    166     -15.1678      2.00000
    167     -15.1503      2.00000
    168     -15.1456      2.00000
    169     -15.1225      2.00000
    170     -15.1011      2.00000
    171     -15.0888      2.00000
    172     -15.0752      2.00000
    173     -15.0638      2.00000
    174     -15.0472      2.00000
    175     -15.0330      2.00000
    176     -15.0169      2.00000
    177     -15.0072      2.00000
    178     -14.9884      2.00000
    179     -14.9776      2.00000
    180     -14.9575      2.00000
    181     -14.9311      2.00000
    182     -14.9188      2.00000
    183     -14.9157      2.00000
    184     -14.8981      2.00000
    185     -14.8871      2.00000
    186     -14.8675      2.00000
    187     -14.8578      2.00000
    188     -14.8458      2.00000
    189     -14.8268      2.00000
    190     -14.8014      2.00000
    191     -14.7738      2.00000
    192     -14.7625      2.00000
    193     -14.7451      2.00000
    194     -14.7341      2.00000
    195     -14.5865      2.00000
    196     -14.5301      2.00000
    197     -14.4620      2.00000
    198     -14.3529      2.00000
    199      -7.4890      2.00000
    200      -5.4052      2.00000
    201      -5.2864      2.00000
    202      -5.2112      2.00000
    203      -5.1084      2.00000
    204      -5.0727      2.00000
    205      -5.0013      2.00000
    206      -4.9913      2.00000
    207      -4.9709      2.00000
    208      -4.9399      2.00000
    209      -4.8857      2.00000
    210      -4.8045      2.00000
    211      -4.7957      2.00000
    212      -4.7478      2.00000
    213      -4.7046      2.00000
    214      -4.6803      2.00000
    215      -4.6613      2.00000
    216      -4.6073      2.00000
    217      -4.5402      2.00000
    218      -3.7862      2.00000
    219      -3.4340      2.00000
    220      -3.3898      2.00000
    221      -3.2814      2.00000
    222      -3.2213      2.00000
    223      -3.1366      2.00000
    224      -3.1163      2.00000
    225      -3.0957      2.00000
    226      -3.0728      2.00000
    227      -3.0586      2.00000
    228      -3.0155      2.00000
    229      -2.9971      2.00000
    230      -2.9657      2.00000
    231      -2.9620      2.00000
    232      -2.9384      2.00000
    233      -2.9258      2.00000
    234      -2.9003      2.00000
    235      -2.8616      2.00000
    236      -2.8025      2.00000
    237      -2.7904      2.00000
    238      -2.7779      2.00000
    239      -2.7590      2.00000
    240      -2.7520      2.00000
    241      -2.7415      2.00000
    242      -2.7314      2.00000
    243      -2.7180      2.00000
    244      -2.6998      2.00000
    245      -2.6858      2.00000
    246      -2.6722      2.00000
    247      -2.6496      2.00000
    248      -2.6385      2.00000
    249      -2.6303      2.00000
    250      -2.5939      2.00000
    251      -2.5912      2.00000
    252      -2.5768      2.00000
    253      -2.5561      2.00000
    254      -2.5413      2.00000
    255      -2.5160      2.00000
    256      -2.4956      2.00000
    257      -2.4883      2.00000
    258      -2.4552      2.00000
    259      -2.4484      2.00000
    260      -2.4045      2.00000
    261      -2.3809      2.00000
    262      -2.3732      2.00000
    263      -2.3448      2.00000
    264      -2.3346      2.00000
    265      -2.2830      2.00000
    266      -2.2703      2.00000
    267      -2.2322      2.00000
    268      -2.2260      2.00000
    269      -2.1950      2.00000
    270      -2.1773      2.00000
    271      -2.1497      2.00000
    272      -2.1236      2.00000
    273      -2.0939      2.00000
    274      -2.0623      2.00000
    275      -2.0023      2.00000
    276      -1.9636      2.00000
    277      -1.9359      2.00000
    278      -1.6607      2.00000
    279      -1.2092      2.00000
    280      -1.1655      2.00000
    281      -1.0739      2.00000
    282      -1.0538      2.00000
    283      -0.9780      2.00000
    284      -0.9604      2.00000
    285      -0.9410      2.00000
    286      -0.8671      2.00000
    287      -0.8432      2.00000
    288      -0.8243      2.00000
    289      -0.7964      2.00000
    290      -0.7769      2.00000
    291      -0.7484      2.00000
    292      -0.7341      2.00000
    293      -0.7221      2.00000
    294      -0.7064      2.00000
    295      -0.6925      2.00000
    296      -0.6704      2.00000
    297      -0.6667      2.00000
    298      -0.6408      2.00000
    299      -0.6172      2.00000
    300      -0.6011      2.00000
    301      -0.5989      2.00000
    302      -0.5652      2.00000
    303      -0.5511      2.00000
    304      -0.5453      2.00000
    305      -0.4966      2.00000
    306      -0.4934      2.00000
    307      -0.4691      2.00000
    308      -0.4506      2.00000
    309      -0.4377      2.00000
    310      -0.4182      2.00000
    311      -0.3949      2.00000
    312      -0.3740      2.00000
    313      -0.3643      2.00000
    314      -0.3522      2.00000
    315      -0.3398      2.00000
    316      -0.3330      2.00000
    317      -0.3062      2.00000
    318      -0.3018      2.00000
    319      -0.2902      2.00000
    320      -0.2828      2.00000
    321      -0.2638      2.00000
    322      -0.2365      2.00000
    323      -0.2275      2.00000
    324      -0.2237      2.00000
    325      -0.2056      2.00000
    326      -0.1853      2.00000
    327      -0.1821      2.00000
    328      -0.1470      2.00000
    329      -0.1405      2.00000
    330      -0.1243      2.00000
    331      -0.1132      2.00000
    332      -0.1077      2.00000
    333      -0.0661      2.00000
    334      -0.0575      2.00000
    335      -0.0462      2.00000
    336      -0.0051      2.00000
    337       0.0093      2.00000
    338       0.0189      2.00000
    339       0.0402      2.00000
    340       0.0541      2.00000
    341       0.0638      2.00000
    342       0.0901      2.00000
    343       0.0993      2.00000
    344       0.1438      2.00000
    345       0.1584      2.00000
    346       0.1698      2.00000
    347       0.2015      2.00000
    348       0.2177      2.00000
    349       0.2285      2.00000
    350       0.2467      2.00000
    351       0.2544      2.00000
    352       0.2828      2.00000
    353       0.2977      2.00000
    354       0.3341      2.00000
    355       0.3432      2.00000
    356       0.3745      2.00000
    357       0.4065      2.00000
    358       0.4279      2.00000
    359       0.4574      2.00000
    360       0.4723      2.00000
    361       0.4892      2.00000
    362       0.5299      2.00000
    363       0.5558      2.00000
    364       0.5634      2.00000
    365       0.6463      2.00000
    366       0.6759      2.00000
    367       0.6972      2.00000
    368       0.7184      2.00000
    369       0.7503      2.00000
    370       0.8132      2.00000
    371       0.8603      2.00000
    372       0.9170      2.00000
    373       0.9521      2.00000
    374       0.9771      2.00000
    375       1.0167      2.00000
    376       1.0364      2.00000
    377       1.0692      2.00000
    378       1.0785      2.00000
    379       1.1012      2.00000
    380       1.1112      2.00000
    381       1.1346      2.00000
    382       1.1626      2.00000
    383       1.1898      2.00000
    384       1.2078      2.00000
    385       1.2176      2.00000
    386       1.2263      2.00000
    387       1.2356      2.00000
    388       1.2531      2.00000
    389       1.2618      2.00000
    390       1.2659      2.00000
    391       1.3034      2.00000
    392       1.3071      2.00000
    393       1.3166      2.00000
    394       1.3214      2.00000
    395       1.3460      2.00000
    396       1.3588      2.00000
    397       1.3786      2.00000
    398       1.3915      2.00000
    399       1.3976      2.00000
    400       1.4158      2.00000
    401       1.4342      2.00000
    402       1.4518      2.00000
    403       1.4680      2.00000
    404       1.4727      2.00000
    405       1.4764      2.00000
    406       1.4995      2.00000
    407       1.5110      2.00000
    408       1.5371      2.00000
    409       1.5409      2.00000
    410       1.5606      2.00000
    411       1.5765      2.00000
    412       1.5877      2.00000
    413       1.6007      2.00000
    414       1.6136      2.00000
    415       1.6227      2.00000
    416       1.6288      2.00000
    417       1.6504      2.00000
    418       1.6847      2.00000
    419       1.6979      2.00000
    420       1.7117      2.00000
    421       1.7301      2.00000
    422       1.7622      2.00000
    423       1.7714      2.00000
    424       1.7843      2.00000
    425       1.8078      2.00000
    426       1.8206      2.00000
    427       1.8350      2.00000
    428       1.8754      2.00000
    429       1.9310      2.00000
    430       1.9656      2.00000
    431       1.9914      2.00000
    432       2.0397      2.00000
    433       7.0130      0.00000
    434       7.8760      0.00000
    435       7.9223      0.00000
    436       8.0374      0.00000
    437       8.0907      0.00000
    438       8.1756      0.00000
    439       8.2262      0.00000
    440       8.3054      0.00000
    441       8.3889      0.00000
    442       8.4513      0.00000
    443       8.4754      0.00000
    444       8.5005      0.00000
    445       8.5359      0.00000
    446       8.5693      0.00000
    447       8.6003      0.00000
    448       8.6098      0.00000
    449       8.6397      0.00000
    450       8.6927      0.00000
    451       8.7158      0.00000
    452       8.7314      0.00000
    453       8.7473      0.00000
    454       8.7947      0.00000
    455       8.8154      0.00000
    456       8.8299      0.00000
    457       8.8620      0.00000
    458       8.8728      0.00000
    459       8.9003      0.00000
    460       8.9101      0.00000
    461       8.9616      0.00000
    462       8.9703      0.00000
    463       9.0092      0.00000
    464       9.0153      0.00000
    465       9.0247      0.00000
    466       9.0304      0.00000
    467       9.0852      0.00000
    468       9.0923      0.00000
    469       9.1197      0.00000
    470       9.1270      0.00000
    471       9.1340      0.00000
    472       9.1621      0.00000
    473       9.1729      0.00000
    474       9.1950      0.00000
    475       9.2108      0.00000
    476       9.2272      0.00000
    477       9.2367      0.00000
    478       9.2544      0.00000
    479       9.2682      0.00000
    480       9.2845      0.00000
    481       9.3015      0.00000
    482       9.3053      0.00000
    483       9.3170      0.00000
    484       9.3333      0.00000
    485       9.3561      0.00000
    486       9.3650      0.00000
    487       9.3710      0.00000
    488       9.3904      0.00000
    489       9.3980      0.00000
    490       9.4078      0.00000
    491       9.4231      0.00000
    492       9.4449      0.00000
    493       9.4537      0.00000
    494       9.4614      0.00000
    495       9.4837      0.00000
    496       9.5108      0.00000
    497       9.5201      0.00000
    498       9.5378      0.00000
    499       9.5524      0.00000
    500       9.5571      0.00000
    501       9.5634      0.00000
    502       9.5857      0.00000
    503       9.6003      0.00000
    504       9.6099      0.00000
    505       9.6135      0.00000
    506       9.6316      0.00000
    507       9.6505      0.00000
    508       9.6612      0.00000
    509       9.6761      0.00000
    510       9.6944      0.00000
    511       9.7104      0.00000
    512       9.7240      0.00000
    513       9.7301      0.00000
    514       9.7569      0.00000
    515       9.7623      0.00000
    516       9.7632      0.00000
    517       9.7938      0.00000
    518       9.8041      0.00000
    519       9.8302      0.00000
    520       9.8344      0.00000
    521       9.8503      0.00000
    522       9.8929      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2693      2.00000
      2     -36.2382      2.00000
      3     -36.2349      2.00000
      4     -36.2079      2.00000
      5     -36.1591      2.00000
      6     -36.1135      2.00000
      7     -36.0930      2.00000
      8     -36.0836      2.00000
      9     -35.9804      2.00000
     10     -35.9377      2.00000
     11     -35.8417      2.00000
     12     -35.8264      2.00000
     13     -35.8128      2.00000
     14     -35.8044      2.00000
     15     -35.7719      2.00000
     16     -35.7191      2.00000
     17     -35.7159      2.00000
     18     -35.6950      2.00000
     19     -35.6927      2.00000
     20     -35.6900      2.00000
     21     -35.6831      2.00000
     22     -35.5647      2.00000
     23     -35.5624      2.00000
     24     -35.5408      2.00000
     25     -35.5136      2.00000
     26     -35.5115      2.00000
     27     -35.5057      2.00000
     28     -35.4504      2.00000
     29     -35.4441      2.00000
     30     -35.4355      2.00000
     31     -19.4812      2.00000
     32     -18.6601      2.00000
     33     -18.5519      2.00000
     34     -18.4697      2.00000
     35     -18.3751      2.00000
     36     -18.3447      2.00000
     37     -18.3341      2.00000
     38     -18.2577      2.00000
     39     -18.2380      2.00000
     40     -18.1993      2.00000
     41     -18.1224      2.00000
     42     -18.0999      2.00000
     43     -18.0487      2.00000
     44     -18.0293      2.00000
     45     -18.0145      2.00000
     46     -17.9924      2.00000
     47     -17.9806      2.00000
     48     -17.9223      2.00000
     49     -17.8527      2.00000
     50     -17.6396      2.00000
     51     -17.6086      2.00000
     52     -17.5510      2.00000
     53     -17.4756      2.00000
     54     -17.4607      2.00000
     55     -17.4427      2.00000
     56     -17.4263      2.00000
     57     -17.3951      2.00000
     58     -17.3645      2.00000
     59     -17.3390      2.00000
     60     -17.3237      2.00000
     61     -17.3103      2.00000
     62     -17.2990      2.00000
     63     -17.2797      2.00000
     64     -17.2629      2.00000
     65     -17.2405      2.00000
     66     -17.2256      2.00000
     67     -17.2156      2.00000
     68     -17.1927      2.00000
     69     -17.1894      2.00000
     70     -17.1746      2.00000
     71     -17.1615      2.00000
     72     -17.1475      2.00000
     73     -17.1214      2.00000
     74     -17.1150      2.00000
     75     -17.1045      2.00000
     76     -17.0938      2.00000
     77     -17.0827      2.00000
     78     -17.0745      2.00000
     79     -17.0619      2.00000
     80     -17.0495      2.00000
     81     -17.0417      2.00000
     82     -17.0248      2.00000
     83     -17.0125      2.00000
     84     -17.0071      2.00000
     85     -16.9925      2.00000
     86     -16.9835      2.00000
     87     -16.9781      2.00000
     88     -16.9708      2.00000
     89     -16.9602      2.00000
     90     -16.9579      2.00000
     91     -16.9439      2.00000
     92     -16.9317      2.00000
     93     -16.8982      2.00000
     94     -16.8932      2.00000
     95     -16.8850      2.00000
     96     -16.8764      2.00000
     97     -16.8716      2.00000
     98     -16.8548      2.00000
     99     -16.8463      2.00000
    100     -16.8439      2.00000
    101     -16.8297      2.00000
    102     -16.8223      2.00000
    103     -16.8050      2.00000
    104     -16.7995      2.00000
    105     -16.7946      2.00000
    106     -16.7846      2.00000
    107     -16.7738      2.00000
    108     -16.7650      2.00000
    109     -16.7624      2.00000
    110     -16.7525      2.00000
    111     -16.7458      2.00000
    112     -16.7358      2.00000
    113     -16.7161      2.00000
    114     -16.7073      2.00000
    115     -16.7056      2.00000
    116     -16.7013      2.00000
    117     -16.6860      2.00000
    118     -16.6770      2.00000
    119     -16.6628      2.00000
    120     -16.6435      2.00000
    121     -16.6366      2.00000
    122     -16.6251      2.00000
    123     -16.6070      2.00000
    124     -16.5964      2.00000
    125     -16.5906      2.00000
    126     -16.5822      2.00000
    127     -16.5780      2.00000
    128     -16.5617      2.00000
    129     -16.5525      2.00000
    130     -16.5516      2.00000
    131     -16.5375      2.00000
    132     -16.4969      2.00000
    133     -16.4784      2.00000
    134     -16.4546      2.00000
    135     -16.4391      2.00000
    136     -16.4090      2.00000
    137     -16.4026      2.00000
    138     -16.3756      2.00000
    139     -16.3448      2.00000
    140     -15.7207      2.00000
    141     -15.6901      2.00000
    142     -15.6351      2.00000
    143     -15.5804      2.00000
    144     -15.5303      2.00000
    145     -15.4990      2.00000
    146     -15.4899      2.00000
    147     -15.4532      2.00000
    148     -15.4243      2.00000
    149     -15.4049      2.00000
    150     -15.3836      2.00000
    151     -15.3757      2.00000
    152     -15.3658      2.00000
    153     -15.3517      2.00000
    154     -15.3420      2.00000
    155     -15.3233      2.00000
    156     -15.3053      2.00000
    157     -15.2839      2.00000
    158     -15.2469      2.00000
    159     -15.2376      2.00000
    160     -15.2181      2.00000
    161     -15.2150      2.00000
    162     -15.1997      2.00000
    163     -15.1912      2.00000
    164     -15.1849      2.00000
    165     -15.1815      2.00000
    166     -15.1602      2.00000
    167     -15.1546      2.00000
    168     -15.1469      2.00000
    169     -15.1157      2.00000
    170     -15.1050      2.00000
    171     -15.0937      2.00000
    172     -15.0812      2.00000
    173     -15.0634      2.00000
    174     -15.0487      2.00000
    175     -15.0321      2.00000
    176     -15.0084      2.00000
    177     -15.0003      2.00000
    178     -14.9921      2.00000
    179     -14.9748      2.00000
    180     -14.9542      2.00000
    181     -14.9356      2.00000
    182     -14.9234      2.00000
    183     -14.9087      2.00000
    184     -14.8996      2.00000
    185     -14.8920      2.00000
    186     -14.8669      2.00000
    187     -14.8586      2.00000
    188     -14.8434      2.00000
    189     -14.8333      2.00000
    190     -14.7954      2.00000
    191     -14.7702      2.00000
    192     -14.7660      2.00000
    193     -14.7477      2.00000
    194     -14.7327      2.00000
    195     -14.5869      2.00000
    196     -14.5298      2.00000
    197     -14.4620      2.00000
    198     -14.3537      2.00000
    199      -7.4886      2.00000
    200      -5.3840      2.00000
    201      -5.2846      2.00000
    202      -5.2422      2.00000
    203      -5.1094      2.00000
    204      -5.0696      2.00000
    205      -5.0087      2.00000
    206      -4.9878      2.00000
    207      -4.9597      2.00000
    208      -4.9456      2.00000
    209      -4.8861      2.00000
    210      -4.8033      2.00000
    211      -4.7938      2.00000
    212      -4.7470      2.00000
    213      -4.6993      2.00000
    214      -4.6772      2.00000
    215      -4.6661      2.00000
    216      -4.6105      2.00000
    217      -4.5405      2.00000
    218      -3.7173      2.00000
    219      -3.5131      2.00000
    220      -3.3744      2.00000
    221      -3.2677      2.00000
    222      -3.2414      2.00000
    223      -3.1364      2.00000
    224      -3.1230      2.00000
    225      -3.0979      2.00000
    226      -3.0634      2.00000
    227      -3.0557      2.00000
    228      -3.0096      2.00000
    229      -2.9948      2.00000
    230      -2.9730      2.00000
    231      -2.9685      2.00000
    232      -2.9623      2.00000
    233      -2.9144      2.00000
    234      -2.8969      2.00000
    235      -2.8848      2.00000
    236      -2.8040      2.00000
    237      -2.7910      2.00000
    238      -2.7849      2.00000
    239      -2.7486      2.00000
    240      -2.7377      2.00000
    241      -2.7355      2.00000
    242      -2.7203      2.00000
    243      -2.7110      2.00000
    244      -2.7030      2.00000
    245      -2.6795      2.00000
    246      -2.6766      2.00000
    247      -2.6631      2.00000
    248      -2.6466      2.00000
    249      -2.6266      2.00000
    250      -2.6160      2.00000
    251      -2.5960      2.00000
    252      -2.5652      2.00000
    253      -2.5505      2.00000
    254      -2.5406      2.00000
    255      -2.5170      2.00000
    256      -2.5000      2.00000
    257      -2.4812      2.00000
    258      -2.4556      2.00000
    259      -2.4450      2.00000
    260      -2.4024      2.00000
    261      -2.3905      2.00000
    262      -2.3777      2.00000
    263      -2.3369      2.00000
    264      -2.3361      2.00000
    265      -2.2946      2.00000
    266      -2.2757      2.00000
    267      -2.2276      2.00000
    268      -2.2191      2.00000
    269      -2.1832      2.00000
    270      -2.1769      2.00000
    271      -2.1488      2.00000
    272      -2.1279      2.00000
    273      -2.0964      2.00000
    274      -2.0604      2.00000
    275      -1.9940      2.00000
    276      -1.9519      2.00000
    277      -1.9343      2.00000
    278      -1.6601      2.00000
    279      -1.2048      2.00000
    280      -1.1592      2.00000
    281      -1.0801      2.00000
    282      -1.0554      2.00000
    283      -0.9932      2.00000
    284      -0.9445      2.00000
    285      -0.9343      2.00000
    286      -0.8976      2.00000
    287      -0.8492      2.00000
    288      -0.8146      2.00000
    289      -0.7951      2.00000
    290      -0.7759      2.00000
    291      -0.7432      2.00000
    292      -0.7279      2.00000
    293      -0.7179      2.00000
    294      -0.7005      2.00000
    295      -0.6834      2.00000
    296      -0.6580      2.00000
    297      -0.6482      2.00000
    298      -0.6396      2.00000
    299      -0.6287      2.00000
    300      -0.6161      2.00000
    301      -0.5849      2.00000
    302      -0.5645      2.00000
    303      -0.5436      2.00000
    304      -0.5365      2.00000
    305      -0.5328      2.00000
    306      -0.4859      2.00000
    307      -0.4723      2.00000
    308      -0.4611      2.00000
    309      -0.4411      2.00000
    310      -0.4278      2.00000
    311      -0.3934      2.00000
    312      -0.3902      2.00000
    313      -0.3655      2.00000
    314      -0.3560      2.00000
    315      -0.3387      2.00000
    316      -0.3195      2.00000
    317      -0.3129      2.00000
    318      -0.3006      2.00000
    319      -0.2877      2.00000
    320      -0.2677      2.00000
    321      -0.2640      2.00000
    322      -0.2384      2.00000
    323      -0.2250      2.00000
    324      -0.2232      2.00000
    325      -0.2055      2.00000
    326      -0.1986      2.00000
    327      -0.1743      2.00000
    328      -0.1572      2.00000
    329      -0.1378      2.00000
    330      -0.1247      2.00000
    331      -0.1110      2.00000
    332      -0.0964      2.00000
    333      -0.0673      2.00000
    334      -0.0470      2.00000
    335      -0.0299      2.00000
    336      -0.0045      2.00000
    337      -0.0010      2.00000
    338       0.0145      2.00000
    339       0.0309      2.00000
    340       0.0550      2.00000
    341       0.0594      2.00000
    342       0.0796      2.00000
    343       0.1079      2.00000
    344       0.1338      2.00000
    345       0.1656      2.00000
    346       0.1753      2.00000
    347       0.1917      2.00000
    348       0.2134      2.00000
    349       0.2243      2.00000
    350       0.2511      2.00000
    351       0.2562      2.00000
    352       0.2804      2.00000
    353       0.2984      2.00000
    354       0.3295      2.00000
    355       0.3450      2.00000
    356       0.3802      2.00000
    357       0.4054      2.00000
    358       0.4215      2.00000
    359       0.4490      2.00000
    360       0.4807      2.00000
    361       0.4881      2.00000
    362       0.5202      2.00000
    363       0.5562      2.00000
    364       0.5618      2.00000
    365       0.6430      2.00000
    366       0.6754      2.00000
    367       0.6948      2.00000
    368       0.7221      2.00000
    369       0.7437      2.00000
    370       0.8178      2.00000
    371       0.8736      2.00000
    372       0.9222      2.00000
    373       0.9517      2.00000
    374       0.9992      2.00000
    375       1.0160      2.00000
    376       1.0528      2.00000
    377       1.0681      2.00000
    378       1.0919      2.00000
    379       1.0951      2.00000
    380       1.1083      2.00000
    381       1.1269      2.00000
    382       1.1576      2.00000
    383       1.1872      2.00000
    384       1.2014      2.00000
    385       1.2144      2.00000
    386       1.2254      2.00000
    387       1.2311      2.00000
    388       1.2485      2.00000
    389       1.2550      2.00000
    390       1.2687      2.00000
    391       1.2834      2.00000
    392       1.2978      2.00000
    393       1.3248      2.00000
    394       1.3311      2.00000
    395       1.3491      2.00000
    396       1.3630      2.00000
    397       1.3800      2.00000
    398       1.3952      2.00000
    399       1.4149      2.00000
    400       1.4233      2.00000
    401       1.4358      2.00000
    402       1.4491      2.00000
    403       1.4520      2.00000
    404       1.4753      2.00000
    405       1.4787      2.00000
    406       1.4941      2.00000
    407       1.5094      2.00000
    408       1.5197      2.00000
    409       1.5438      2.00000
    410       1.5527      2.00000
    411       1.5691      2.00000
    412       1.5827      2.00000
    413       1.6054      2.00000
    414       1.6175      2.00000
    415       1.6235      2.00000
    416       1.6457      2.00000
    417       1.6690      2.00000
    418       1.6877      2.00000
    419       1.7028      2.00000
    420       1.7148      2.00000
    421       1.7358      2.00000
    422       1.7564      2.00000
    423       1.7606      2.00000
    424       1.7865      2.00000
    425       1.8082      2.00000
    426       1.8217      2.00000
    427       1.8330      2.00000
    428       1.8739      2.00000
    429       1.9295      2.00000
    430       1.9655      2.00000
    431       1.9927      2.00000
    432       2.0382      2.00000
    433       7.0075      0.00000
    434       7.8186      0.00000
    435       7.9306      0.00000
    436       8.0521      0.00000
    437       8.1033      0.00000
    438       8.1990      0.00000
    439       8.2272      0.00000
    440       8.2958      0.00000
    441       8.4054      0.00000
    442       8.4339      0.00000
    443       8.4670      0.00000
    444       8.4869      0.00000
    445       8.5302      0.00000
    446       8.5781      0.00000
    447       8.6217      0.00000
    448       8.6352      0.00000
    449       8.6556      0.00000
    450       8.6901      0.00000
    451       8.7271      0.00000
    452       8.7556      0.00000
    453       8.7609      0.00000
    454       8.7847      0.00000
    455       8.8069      0.00000
    456       8.8349      0.00000
    457       8.8735      0.00000
    458       8.8825      0.00000
    459       8.9041      0.00000
    460       8.9214      0.00000
    461       8.9473      0.00000
    462       8.9530      0.00000
    463       8.9948      0.00000
    464       9.0063      0.00000
    465       9.0247      0.00000
    466       9.0352      0.00000
    467       9.0610      0.00000
    468       9.0925      0.00000
    469       9.1137      0.00000
    470       9.1422      0.00000
    471       9.1440      0.00000
    472       9.1622      0.00000
    473       9.1732      0.00000
    474       9.1961      0.00000
    475       9.1988      0.00000
    476       9.2274      0.00000
    477       9.2339      0.00000
    478       9.2392      0.00000
    479       9.2666      0.00000
    480       9.2795      0.00000
    481       9.2927      0.00000
    482       9.2989      0.00000
    483       9.3183      0.00000
    484       9.3362      0.00000
    485       9.3494      0.00000
    486       9.3620      0.00000
    487       9.3668      0.00000
    488       9.3832      0.00000
    489       9.4050      0.00000
    490       9.4211      0.00000
    491       9.4337      0.00000
    492       9.4441      0.00000
    493       9.4577      0.00000
    494       9.4786      0.00000
    495       9.4994      0.00000
    496       9.5085      0.00000
    497       9.5231      0.00000
    498       9.5373      0.00000
    499       9.5382      0.00000
    500       9.5545      0.00000
    501       9.5685      0.00000
    502       9.5770      0.00000
    503       9.5982      0.00000
    504       9.6029      0.00000
    505       9.6136      0.00000
    506       9.6300      0.00000
    507       9.6484      0.00000
    508       9.6634      0.00000
    509       9.6706      0.00000
    510       9.6862      0.00000
    511       9.6982      0.00000
    512       9.7151      0.00000
    513       9.7297      0.00000
    514       9.7409      0.00000
    515       9.7492      0.00000
    516       9.7691      0.00000
    517       9.8090      0.00000
    518       9.8217      0.00000
    519       9.8412      0.00000
    520       9.8511      0.00000
    521       9.8636      0.00000
    522       9.8773      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2693      2.00000
      2     -36.2382      2.00000
      3     -36.2349      2.00000
      4     -36.2079      2.00000
      5     -36.1591      2.00000
      6     -36.1135      2.00000
      7     -36.0930      2.00000
      8     -36.0836      2.00000
      9     -35.9804      2.00000
     10     -35.9377      2.00000
     11     -35.8417      2.00000
     12     -35.8264      2.00000
     13     -35.8128      2.00000
     14     -35.8044      2.00000
     15     -35.7719      2.00000
     16     -35.7191      2.00000
     17     -35.7159      2.00000
     18     -35.6950      2.00000
     19     -35.6927      2.00000
     20     -35.6900      2.00000
     21     -35.6831      2.00000
     22     -35.5647      2.00000
     23     -35.5624      2.00000
     24     -35.5408      2.00000
     25     -35.5136      2.00000
     26     -35.5115      2.00000
     27     -35.5057      2.00000
     28     -35.4504      2.00000
     29     -35.4441      2.00000
     30     -35.4355      2.00000
     31     -19.4803      2.00000
     32     -18.6555      2.00000
     33     -18.5550      2.00000
     34     -18.4736      2.00000
     35     -18.3911      2.00000
     36     -18.3434      2.00000
     37     -18.3005      2.00000
     38     -18.2733      2.00000
     39     -18.2331      2.00000
     40     -18.2093      2.00000
     41     -18.1260      2.00000
     42     -18.0994      2.00000
     43     -18.0373      2.00000
     44     -18.0294      2.00000
     45     -18.0184      2.00000
     46     -18.0021      2.00000
     47     -17.9824      2.00000
     48     -17.9178      2.00000
     49     -17.8531      2.00000
     50     -17.6507      2.00000
     51     -17.6115      2.00000
     52     -17.4864      2.00000
     53     -17.4835      2.00000
     54     -17.4635      2.00000
     55     -17.4448      2.00000
     56     -17.4354      2.00000
     57     -17.3908      2.00000
     58     -17.3807      2.00000
     59     -17.3482      2.00000
     60     -17.3427      2.00000
     61     -17.3201      2.00000
     62     -17.2926      2.00000
     63     -17.2778      2.00000
     64     -17.2483      2.00000
     65     -17.2395      2.00000
     66     -17.2271      2.00000
     67     -17.2099      2.00000
     68     -17.1948      2.00000
     69     -17.1864      2.00000
     70     -17.1710      2.00000
     71     -17.1660      2.00000
     72     -17.1511      2.00000
     73     -17.1380      2.00000
     74     -17.1235      2.00000
     75     -17.1072      2.00000
     76     -17.0918      2.00000
     77     -17.0813      2.00000
     78     -17.0658      2.00000
     79     -17.0519      2.00000
     80     -17.0456      2.00000
     81     -17.0355      2.00000
     82     -17.0219      2.00000
     83     -17.0197      2.00000
     84     -17.0020      2.00000
     85     -16.9826      2.00000
     86     -16.9785      2.00000
     87     -16.9740      2.00000
     88     -16.9726      2.00000
     89     -16.9528      2.00000
     90     -16.9510      2.00000
     91     -16.9344      2.00000
     92     -16.9241      2.00000
     93     -16.9192      2.00000
     94     -16.9142      2.00000
     95     -16.8928      2.00000
     96     -16.8806      2.00000
     97     -16.8700      2.00000
     98     -16.8619      2.00000
     99     -16.8451      2.00000
    100     -16.8407      2.00000
    101     -16.8351      2.00000
    102     -16.8229      2.00000
    103     -16.8157      2.00000
    104     -16.7951      2.00000
    105     -16.7850      2.00000
    106     -16.7777      2.00000
    107     -16.7756      2.00000
    108     -16.7696      2.00000
    109     -16.7559      2.00000
    110     -16.7508      2.00000
    111     -16.7415      2.00000
    112     -16.7367      2.00000
    113     -16.7176      2.00000
    114     -16.7115      2.00000
    115     -16.7052      2.00000
    116     -16.6984      2.00000
    117     -16.6836      2.00000
    118     -16.6759      2.00000
    119     -16.6647      2.00000
    120     -16.6456      2.00000
    121     -16.6345      2.00000
    122     -16.6255      2.00000
    123     -16.6071      2.00000
    124     -16.5964      2.00000
    125     -16.5955      2.00000
    126     -16.5829      2.00000
    127     -16.5760      2.00000
    128     -16.5635      2.00000
    129     -16.5538      2.00000
    130     -16.5511      2.00000
    131     -16.5374      2.00000
    132     -16.5009      2.00000
    133     -16.4768      2.00000
    134     -16.4490      2.00000
    135     -16.4398      2.00000
    136     -16.4096      2.00000
    137     -16.4037      2.00000
    138     -16.3726      2.00000
    139     -16.3467      2.00000
    140     -15.7339      2.00000
    141     -15.6762      2.00000
    142     -15.6451      2.00000
    143     -15.5678      2.00000
    144     -15.5241      2.00000
    145     -15.4959      2.00000
    146     -15.4850      2.00000
    147     -15.4453      2.00000
    148     -15.4441      2.00000
    149     -15.4022      2.00000
    150     -15.3997      2.00000
    151     -15.3772      2.00000
    152     -15.3529      2.00000
    153     -15.3421      2.00000
    154     -15.3381      2.00000
    155     -15.3198      2.00000
    156     -15.3087      2.00000
    157     -15.2909      2.00000
    158     -15.2485      2.00000
    159     -15.2311      2.00000
    160     -15.2231      2.00000
    161     -15.2177      2.00000
    162     -15.2100      2.00000
    163     -15.1996      2.00000
    164     -15.1805      2.00000
    165     -15.1729      2.00000
    166     -15.1650      2.00000
    167     -15.1573      2.00000
    168     -15.1432      2.00000
    169     -15.1115      2.00000
    170     -15.1026      2.00000
    171     -15.0948      2.00000
    172     -15.0789      2.00000
    173     -15.0599      2.00000
    174     -15.0487      2.00000
    175     -15.0388      2.00000
    176     -15.0104      2.00000
    177     -15.0012      2.00000
    178     -14.9898      2.00000
    179     -14.9808      2.00000
    180     -14.9550      2.00000
    181     -14.9303      2.00000
    182     -14.9221      2.00000
    183     -14.9118      2.00000
    184     -14.8944      2.00000
    185     -14.8903      2.00000
    186     -14.8689      2.00000
    187     -14.8583      2.00000
    188     -14.8443      2.00000
    189     -14.8291      2.00000
    190     -14.7999      2.00000
    191     -14.7725      2.00000
    192     -14.7632      2.00000
    193     -14.7459      2.00000
    194     -14.7346      2.00000
    195     -14.5864      2.00000
    196     -14.5298      2.00000
    197     -14.4622      2.00000
    198     -14.3578      2.00000
    199      -7.4887      2.00000
    200      -5.3937      2.00000
    201      -5.3002      2.00000
    202      -5.2053      2.00000
    203      -5.1076      2.00000
    204      -5.0721      2.00000
    205      -5.0026      2.00000
    206      -4.9918      2.00000
    207      -4.9641      2.00000
    208      -4.9458      2.00000
    209      -4.8839      2.00000
    210      -4.8027      2.00000
    211      -4.7917      2.00000
    212      -4.7524      2.00000
    213      -4.7056      2.00000
    214      -4.6802      2.00000
    215      -4.6611      2.00000
    216      -4.6058      2.00000
    217      -4.5405      2.00000
    218      -3.6994      2.00000
    219      -3.5203      2.00000
    220      -3.3740      2.00000
    221      -3.2628      2.00000
    222      -3.2314      2.00000
    223      -3.1378      2.00000
    224      -3.1153      2.00000
    225      -3.0853      2.00000
    226      -3.0609      2.00000
    227      -3.0478      2.00000
    228      -3.0127      2.00000
    229      -2.9873      2.00000
    230      -2.9658      2.00000
    231      -2.9602      2.00000
    232      -2.9485      2.00000
    233      -2.9384      2.00000
    234      -2.8954      2.00000
    235      -2.8578      2.00000
    236      -2.8469      2.00000
    237      -2.8040      2.00000
    238      -2.7867      2.00000
    239      -2.7633      2.00000
    240      -2.7461      2.00000
    241      -2.7373      2.00000
    242      -2.7348      2.00000
    243      -2.7204      2.00000
    244      -2.7180      2.00000
    245      -2.6825      2.00000
    246      -2.6676      2.00000
    247      -2.6554      2.00000
    248      -2.6348      2.00000
    249      -2.6298      2.00000
    250      -2.6052      2.00000
    251      -2.5950      2.00000
    252      -2.5697      2.00000
    253      -2.5528      2.00000
    254      -2.5449      2.00000
    255      -2.5179      2.00000
    256      -2.4991      2.00000
    257      -2.4834      2.00000
    258      -2.4486      2.00000
    259      -2.4315      2.00000
    260      -2.4101      2.00000
    261      -2.3907      2.00000
    262      -2.3799      2.00000
    263      -2.3474      2.00000
    264      -2.3303      2.00000
    265      -2.2876      2.00000
    266      -2.2756      2.00000
    267      -2.2374      2.00000
    268      -2.2230      2.00000
    269      -2.1990      2.00000
    270      -2.1785      2.00000
    271      -2.1489      2.00000
    272      -2.1260      2.00000
    273      -2.0915      2.00000
    274      -2.0581      2.00000
    275      -2.0089      2.00000
    276      -1.9690      2.00000
    277      -1.9398      2.00000
    278      -1.6615      2.00000
    279      -1.2204      2.00000
    280      -1.1497      2.00000
    281      -1.0529      2.00000
    282      -1.0491      2.00000
    283      -0.9907      2.00000
    284      -0.9475      2.00000
    285      -0.9446      2.00000
    286      -0.8719      2.00000
    287      -0.8525      2.00000
    288      -0.8065      2.00000
    289      -0.7885      2.00000
    290      -0.7779      2.00000
    291      -0.7532      2.00000
    292      -0.7324      2.00000
    293      -0.7183      2.00000
    294      -0.7063      2.00000
    295      -0.7051      2.00000
    296      -0.6804      2.00000
    297      -0.6693      2.00000
    298      -0.6285      2.00000
    299      -0.6203      2.00000
    300      -0.6185      2.00000
    301      -0.5975      2.00000
    302      -0.5646      2.00000
    303      -0.5505      2.00000
    304      -0.5342      2.00000
    305      -0.5237      2.00000
    306      -0.4961      2.00000
    307      -0.4571      2.00000
    308      -0.4441      2.00000
    309      -0.4393      2.00000
    310      -0.4165      2.00000
    311      -0.3868      2.00000
    312      -0.3781      2.00000
    313      -0.3614      2.00000
    314      -0.3515      2.00000
    315      -0.3428      2.00000
    316      -0.3159      2.00000
    317      -0.3090      2.00000
    318      -0.3026      2.00000
    319      -0.2843      2.00000
    320      -0.2783      2.00000
    321      -0.2671      2.00000
    322      -0.2374      2.00000
    323      -0.2281      2.00000
    324      -0.2150      2.00000
    325      -0.2016      2.00000
    326      -0.1860      2.00000
    327      -0.1798      2.00000
    328      -0.1511      2.00000
    329      -0.1390      2.00000
    330      -0.1276      2.00000
    331      -0.1141      2.00000
    332      -0.1083      2.00000
    333      -0.0912      2.00000
    334      -0.0590      2.00000
    335      -0.0383      2.00000
    336      -0.0055      2.00000
    337       0.0043      2.00000
    338       0.0179      2.00000
    339       0.0543      2.00000
    340       0.0593      2.00000
    341       0.0698      2.00000
    342       0.0848      2.00000
    343       0.1053      2.00000
    344       0.1382      2.00000
    345       0.1526      2.00000
    346       0.1783      2.00000
    347       0.2088      2.00000
    348       0.2141      2.00000
    349       0.2234      2.00000
    350       0.2457      2.00000
    351       0.2583      2.00000
    352       0.2878      2.00000
    353       0.2966      2.00000
    354       0.3383      2.00000
    355       0.3436      2.00000
    356       0.3804      2.00000
    357       0.4068      2.00000
    358       0.4195      2.00000
    359       0.4472      2.00000
    360       0.4774      2.00000
    361       0.4948      2.00000
    362       0.5263      2.00000
    363       0.5497      2.00000
    364       0.5622      2.00000
    365       0.6460      2.00000
    366       0.6727      2.00000
    367       0.6991      2.00000
    368       0.7201      2.00000
    369       0.7224      2.00000
    370       0.8593      2.00000
    371       0.8858      2.00000
    372       0.9155      2.00000
    373       0.9537      2.00000
    374       1.0009      2.00000
    375       1.0231      2.00000
    376       1.0334      2.00000
    377       1.0621      2.00000
    378       1.0714      2.00000
    379       1.0855      2.00000
    380       1.1117      2.00000
    381       1.1314      2.00000
    382       1.1654      2.00000
    383       1.2007      2.00000
    384       1.2054      2.00000
    385       1.2140      2.00000
    386       1.2295      2.00000
    387       1.2342      2.00000
    388       1.2386      2.00000
    389       1.2586      2.00000
    390       1.2711      2.00000
    391       1.2801      2.00000
    392       1.3038      2.00000
    393       1.3203      2.00000
    394       1.3375      2.00000
    395       1.3555      2.00000
    396       1.3818      2.00000
    397       1.3897      2.00000
    398       1.4006      2.00000
    399       1.4110      2.00000
    400       1.4233      2.00000
    401       1.4317      2.00000
    402       1.4435      2.00000
    403       1.4566      2.00000
    404       1.4693      2.00000
    405       1.4848      2.00000
    406       1.4940      2.00000
    407       1.5024      2.00000
    408       1.5206      2.00000
    409       1.5305      2.00000
    410       1.5486      2.00000
    411       1.5675      2.00000
    412       1.5882      2.00000
    413       1.6053      2.00000
    414       1.6123      2.00000
    415       1.6196      2.00000
    416       1.6289      2.00000
    417       1.6530      2.00000
    418       1.6849      2.00000
    419       1.6983      2.00000
    420       1.7117      2.00000
    421       1.7324      2.00000
    422       1.7627      2.00000
    423       1.7644      2.00000
    424       1.7788      2.00000
    425       1.8058      2.00000
    426       1.8294      2.00000
    427       1.8337      2.00000
    428       1.8769      2.00000
    429       1.9309      2.00000
    430       1.9680      2.00000
    431       1.9909      2.00000
    432       2.0378      2.00000
    433       6.9680      0.00000
    434       7.8791      0.00000
    435       7.9006      0.00000
    436       8.0384      0.00000
    437       8.0880      0.00000
    438       8.1575      0.00000
    439       8.2521      0.00000
    440       8.3348      0.00000
    441       8.3999      0.00000
    442       8.4729      0.00000
    443       8.4922      0.00000
    444       8.5136      0.00000
    445       8.5362      0.00000
    446       8.5637      0.00000
    447       8.6009      0.00000
    448       8.6161      0.00000
    449       8.6526      0.00000
    450       8.6596      0.00000
    451       8.6801      0.00000
    452       8.7226      0.00000
    453       8.7582      0.00000
    454       8.7960      0.00000
    455       8.8268      0.00000
    456       8.8352      0.00000
    457       8.8661      0.00000
    458       8.8782      0.00000
    459       8.8954      0.00000
    460       8.9345      0.00000
    461       8.9578      0.00000
    462       8.9775      0.00000
    463       9.0003      0.00000
    464       9.0090      0.00000
    465       9.0203      0.00000
    466       9.0432      0.00000
    467       9.0705      0.00000
    468       9.0956      0.00000
    469       9.1023      0.00000
    470       9.1339      0.00000
    471       9.1492      0.00000
    472       9.1589      0.00000
    473       9.1668      0.00000
    474       9.1981      0.00000
    475       9.2060      0.00000
    476       9.2285      0.00000
    477       9.2309      0.00000
    478       9.2443      0.00000
    479       9.2504      0.00000
    480       9.2707      0.00000
    481       9.2789      0.00000
    482       9.2934      0.00000
    483       9.3246      0.00000
    484       9.3261      0.00000
    485       9.3476      0.00000
    486       9.3617      0.00000
    487       9.3657      0.00000
    488       9.3847      0.00000
    489       9.4000      0.00000
    490       9.4195      0.00000
    491       9.4281      0.00000
    492       9.4363      0.00000
    493       9.4673      0.00000
    494       9.4738      0.00000
    495       9.4925      0.00000
    496       9.5094      0.00000
    497       9.5224      0.00000
    498       9.5426      0.00000
    499       9.5504      0.00000
    500       9.5683      0.00000
    501       9.5779      0.00000
    502       9.5862      0.00000
    503       9.5960      0.00000
    504       9.6060      0.00000
    505       9.6140      0.00000
    506       9.6259      0.00000
    507       9.6513      0.00000
    508       9.6643      0.00000
    509       9.6873      0.00000
    510       9.6987      0.00000
    511       9.7085      0.00000
    512       9.7159      0.00000
    513       9.7231      0.00000
    514       9.7516      0.00000
    515       9.7647      0.00000
    516       9.7832      0.00000
    517       9.7968      0.00000
    518       9.8212      0.00000
    519       9.8294      0.00000
    520       9.8548      0.00000
    521       9.8574      0.00000
    522       9.8715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.336   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.156  -0.020   0.060   0.040
 -0.087  -0.082   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16910.08044-16803.73991-15831.25035    41.27801   -14.13389   -39.90210
  Hartree  5578.52604  5618.33372  6114.75560    14.50055     3.42840   -16.23383
  E(xc)   -4053.62830 -4053.10512 -4048.84279     0.18960    -0.20644    -0.08124
  Local   -1943.77165 -2067.91803 -3490.96720   -44.06124    -0.60136    49.85274
  n-local -2183.63623 -2182.73926 -2199.45114     1.47488     0.72165    -0.57511
  augment  1164.18851  1162.61027  1165.82310    -0.97099     0.63496     0.50883
  Kinetic 15136.27683 15111.47313 15075.22110   -16.44078     9.48523     5.91490
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.22176   -51.18172   -50.80820    -4.02997    -0.67146    -0.51580
  in kB     -47.15476   -50.04922   -49.68397    -3.94080    -0.65660    -0.50439
  external pressure =      -48.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.394E+01 0.966E+02   -.113E+03 0.557E+01 -.123E+03   0.178E+02 -.950E+01 0.266E+02   0.714E-05 0.505E-04 0.756E-04
   0.105E+03 0.158E-01 0.108E+03   -.126E+03 0.725E+01 -.134E+03   0.204E+02 -.729E+01 0.264E+02   0.332E-03 -.172E-04 0.475E-03
   0.107E+03 0.539E+00 0.919E+02   -.124E+03 0.934E+01 -.118E+03   0.177E+02 -.985E+01 0.256E+02   -.563E-04 0.762E-04 -.548E-03
   -.903E+02 -.131E+01 -.989E+02   0.106E+03 -.996E+01 0.126E+03   -.162E+02 0.113E+02 -.268E+02   -.133E-03 0.185E-04 -.165E-03
   -.107E+03 -.623E+01 -.105E+03   0.126E+03 -.326E+01 0.132E+03   -.187E+02 0.948E+01 -.275E+02   -.812E-04 0.120E-04 0.261E-04
   -.884E+02 -.215E+01 -.105E+03   0.105E+03 -.844E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.354E-04 0.251E-04 0.662E-04
   -.502E+02 0.793E+02 0.967E+02   0.511E+02 -.992E+02 -.123E+03   -.923E+00 0.200E+02 0.266E+02   -.233E-04 -.274E-04 0.895E-04
   -.612E+02 0.862E+02 0.107E+03   0.654E+02 -.107E+03 -.133E+03   -.417E+01 0.210E+02 0.267E+02   -.198E-03 0.135E-03 0.495E-03
   -.562E+02 0.907E+02 0.873E+02   0.568E+02 -.111E+03 -.113E+03   -.659E+00 0.204E+02 0.252E+02   0.705E-04 -.817E-04 -.559E-03
   0.467E+02 -.740E+02 -.917E+02   -.451E+02 0.934E+02 0.118E+03   -.163E+01 -.194E+02 -.264E+02   0.936E-04 -.124E-03 -.228E-03
   0.654E+02 -.848E+02 -.105E+03   -.676E+02 0.105E+03 0.132E+03   0.209E+01 -.205E+02 -.275E+02   0.409E-04 0.392E-04 0.500E-04
   0.450E+02 -.756E+02 -.104E+03   -.442E+02 0.953E+02 0.132E+03   -.764E+00 -.197E+02 -.274E+02   -.429E-06 -.238E-04 0.544E-04
   -.422E+02 -.822E+02 0.969E+02   0.590E+02 0.924E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   -.209E-05 -.238E-04 0.966E-04
   -.464E+02 -.867E+02 0.105E+03   0.641E+02 0.973E+02 -.133E+03   -.178E+02 -.107E+02 0.272E+02   -.568E-04 0.997E-04 0.569E-03
   -.470E+02 -.897E+02 0.960E+02   0.641E+02 0.998E+02 -.122E+03   -.171E+02 -.102E+02 0.260E+02   0.304E-05 -.262E-04 -.544E-03
   0.405E+02 0.764E+02 -.104E+03   -.576E+02 -.837E+02 0.131E+03   0.171E+02 0.727E+01 -.273E+02   0.666E-04 0.176E-03 -.282E-03
   0.466E+02 0.891E+02 -.973E+02   -.641E+02 -.989E+02 0.125E+03   0.175E+02 0.968E+01 -.275E+02   -.322E-04 0.673E-04 0.127E-03
   0.412E+02 0.769E+02 -.106E+03   -.585E+02 -.859E+02 0.134E+03   0.173E+02 0.897E+01 -.277E+02   0.643E-04 0.411E-05 0.382E-04
   -.917E+02 -.620E+01 0.979E+02   0.109E+03 -.272E+01 -.125E+03   -.175E+02 0.891E+01 0.272E+02   -.338E-04 0.212E-05 -.783E-03
   -.904E+02 -.746E+01 0.106E+03   0.106E+03 -.297E+01 -.135E+03   -.156E+02 0.105E+02 0.287E+02   -.147E-03 -.762E-04 0.168E-02
   -.933E+02 -.275E+01 0.973E+02   0.111E+03 -.684E+01 -.124E+03   -.172E+02 0.958E+01 0.263E+02   0.417E-04 0.802E-04 -.724E-03
   0.849E+02 -.975E+00 -.106E+03   -.101E+03 0.117E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   0.747E-04 0.760E-04 -.589E-03
   0.912E+02 -.976E+01 -.863E+02   -.106E+03 0.210E+02 0.114E+03   0.150E+02 -.112E+02 -.271E+02   0.951E-04 0.290E-04 0.175E-02
   0.855E+02 0.334E+01 -.106E+03   -.102E+03 0.696E+01 0.134E+03   0.163E+02 -.103E+02 -.282E+02   0.420E-04 0.309E-04 -.106E-02
   0.538E+02 -.793E+02 0.974E+02   -.544E+02 0.995E+02 -.124E+03   0.639E+00 -.202E+02 0.271E+02   0.159E-04 -.261E-04 -.802E-03
   0.569E+02 -.738E+02 0.104E+03   -.556E+02 0.929E+02 -.132E+03   -.132E+01 -.190E+02 0.281E+02   0.125E-03 -.101E-03 0.170E-02
   0.505E+02 -.797E+02 0.976E+02   -.506E+02 0.994E+02 -.124E+03   0.117E+00 -.197E+02 0.265E+02   -.479E-04 0.536E-04 -.724E-03
   -.436E+02 0.748E+02 -.105E+03   0.421E+02 -.940E+02 0.132E+03   0.145E+01 0.193E+02 -.272E+02   -.808E-04 0.152E-04 -.585E-03
   -.429E+02 0.815E+02 -.807E+02   0.402E+02 -.100E+03 0.107E+03   0.255E+01 0.191E+02 -.262E+02   -.297E-05 -.330E-04 0.172E-02
   -.459E+02 0.747E+02 -.106E+03   0.449E+02 -.942E+02 0.134E+03   0.102E+01 0.196E+02 -.283E+02   -.842E-05 0.438E-04 -.110E-02
   0.412E+02 0.859E+02 0.972E+02   -.580E+02 -.981E+02 -.124E+03   0.167E+02 0.122E+02 0.268E+02   0.517E-04 0.318E-04 -.825E-03
   0.467E+02 0.837E+02 0.104E+03   -.639E+02 -.937E+02 -.130E+03   0.172E+02 0.977E+01 0.265E+02   0.597E-04 0.571E-03 0.165E-02
   0.451E+02 0.831E+02 0.952E+02   -.622E+02 -.933E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   0.376E-04 -.110E-03 -.759E-03
   -.442E+02 -.749E+02 -.105E+03   0.618E+02 0.838E+02 0.132E+03   -.176E+02 -.889E+01 -.270E+02   -.237E-04 -.908E-04 -.580E-03
   -.511E+02 -.568E+02 -.890E+02   0.679E+02 0.643E+02 0.115E+03   -.169E+02 -.765E+01 -.257E+02   -.753E-04 0.394E-03 0.154E-02
   -.424E+02 -.787E+02 -.105E+03   0.599E+02 0.880E+02 0.133E+03   -.175E+02 -.929E+01 -.281E+02   -.476E-04 -.753E-04 -.103E-02
   -.654E+02 -.235E+02 -.522E+01   0.911E+02 0.426E+02 0.557E+01   -.257E+02 -.191E+02 -.354E+00   0.155E-04 -.115E-05 -.178E-03
   -.690E+02 -.247E+02 0.682E+01   0.945E+02 0.447E+02 -.633E+01   -.255E+02 -.201E+02 -.449E+00   -.310E-04 0.500E-05 0.126E-02
   -.635E+02 -.231E+02 -.593E+01   0.893E+02 0.421E+02 0.658E+01   -.258E+02 -.190E+02 -.650E+00   -.743E-04 -.156E-03 -.103E-02
   0.644E+02 0.242E+02 -.699E+00   -.904E+02 -.431E+02 0.511E+00   0.260E+02 0.188E+02 0.184E+00   -.373E-04 -.964E-04 -.700E-03
   0.717E+02 0.248E+02 0.841E+01   -.970E+02 -.452E+02 -.943E+01   0.252E+02 0.203E+02 0.106E+01   -.120E-03 -.109E-03 0.101E-02
   0.633E+02 0.240E+02 -.182E+01   -.890E+02 -.433E+02 0.191E+01   0.257E+02 0.192E+02 -.102E+00   -.335E-04 -.437E-04 -.281E-03
   0.521E+02 -.414E+02 -.504E+01   -.815E+02 0.542E+02 0.517E+01   0.294E+02 -.128E+02 -.139E+00   0.103E-04 -.216E-04 -.166E-03
   0.574E+02 -.330E+02 0.631E+01   -.873E+02 0.457E+02 -.652E+01   0.299E+02 -.127E+02 0.238E+00   0.106E-03 0.109E-03 0.123E-02
   0.505E+02 -.453E+02 -.415E+01   -.797E+02 0.581E+02 0.480E+01   0.293E+02 -.128E+02 -.665E+00   0.935E-04 -.699E-04 -.102E-02
   -.525E+02 0.485E+02 -.211E+01   0.816E+02 -.613E+02 0.193E+01   -.292E+02 0.128E+02 0.181E+00   0.829E-04 0.149E-04 -.694E-03
   -.544E+02 0.325E+02 0.900E+01   0.852E+02 -.435E+02 -.975E+01   -.308E+02 0.110E+02 0.784E+00   0.171E-03 0.494E-04 0.983E-03
   -.528E+02 0.433E+02 -.230E+01   0.823E+02 -.560E+02 0.232E+01   -.295E+02 0.127E+02 -.327E-01   0.784E-05 -.349E-04 -.301E-03
   0.112E+02 0.660E+02 -.816E+00   -.753E+01 -.978E+02 0.587E+00   -.371E+01 0.318E+02 0.224E+00   0.374E-04 0.283E-04 -.172E-03
   -.587E+01 0.639E+02 0.144E+02   0.110E+02 -.956E+02 -.146E+02   -.509E+01 0.317E+02 0.272E+00   0.215E-04 0.734E-04 0.119E-02
   0.115E+02 0.672E+02 -.432E+01   -.779E+01 -.988E+02 0.464E+01   -.370E+01 0.317E+02 -.323E+00   -.250E-04 0.200E-03 -.989E-03
   -.911E+01 -.693E+02 -.102E+02   0.560E+01 0.101E+03 0.108E+02   0.350E+01 -.319E+02 -.609E+00   -.488E-04 0.419E-04 -.661E-03
   -.277E+01 -.673E+02 0.297E+01   -.272E+01 0.991E+02 -.314E+01   0.551E+01 -.318E+02 0.183E+00   -.117E-03 0.329E-04 0.980E-03
   -.103E+02 -.668E+02 -.418E+01   0.651E+01 0.987E+02 0.456E+01   0.380E+01 -.319E+02 -.390E+00   -.241E-04 0.244E-04 -.302E-03
   -.859E+02 0.126E+02 -.103E+00   0.114E+03 0.216E+01 -.844E+00   -.285E+02 -.148E+02 0.949E+00   0.311E-05 0.362E-04 -.116E-03
   -.855E+02 0.603E+01 0.313E+02   0.114E+03 0.914E+01 -.351E+02   -.282E+02 -.152E+02 0.375E+01   -.111E-03 -.235E-04 0.102E-02
   -.866E+02 0.118E+02 -.985E+00   0.115E+03 0.309E+01 0.320E+00   -.285E+02 -.149E+02 0.654E+00   -.397E-04 0.603E-04 -.926E-03
   0.849E+02 -.164E+02 -.169E+01   -.113E+03 0.166E+01 0.810E+00   0.286E+02 0.147E+02 0.888E+00   0.369E-04 0.321E-04 -.652E-03
   0.648E+02 0.331E+01 -.973E+01   -.907E+02 -.200E+02 0.116E+02   0.260E+02 0.167E+02 -.180E+01   -.345E-05 0.311E-04 0.786E-03
   0.857E+02 -.138E+02 -.547E-01   -.114E+03 -.988E+00 -.409E+00   0.284E+02 0.148E+02 0.470E+00   0.166E-04 0.747E-04 -.237E-03
   0.325E+02 -.802E+02 0.139E+01   -.595E+02 0.974E+02 -.248E+01   0.270E+02 -.172E+02 0.109E+01   -.549E-04 -.290E-04 -.117E-03
   0.389E+02 -.734E+02 0.164E+02   -.664E+02 0.903E+02 -.190E+02   0.274E+02 -.168E+02 0.260E+01   0.816E-04 -.130E-03 0.104E-02
   0.329E+02 -.817E+02 0.152E+01   -.600E+02 0.991E+02 -.251E+01   0.271E+02 -.174E+02 0.993E+00   0.188E-06 -.127E-03 -.923E-03
   -.333E+02 0.850E+02 -.102E+01   0.605E+02 -.103E+03 0.143E+00   -.272E+02 0.176E+02 0.889E+00   -.737E-05 -.467E-05 -.672E-03
   -.454E+02 0.592E+02 -.237E+01   0.731E+02 -.733E+02 0.381E+01   -.277E+02 0.142E+02 -.143E+01   0.140E-03 -.620E-04 0.786E-03
   -.310E+02 0.811E+02 -.298E+01   0.581E+02 -.983E+02 0.285E+01   -.270E+02 0.172E+02 0.136E+00   -.281E-04 -.215E-04 -.238E-03
   0.551E+02 0.679E+02 -.476E+01   -.565E+02 -.100E+03 0.443E+01   0.147E+01 0.321E+02 0.337E+00   0.131E-04 -.296E-04 -.125E-03
   0.589E+02 0.744E+02 0.342E+01   -.606E+02 -.107E+03 -.321E+01   0.160E+01 0.323E+02 -.207E+00   0.136E-03 0.646E-04 0.118E-02
   0.540E+02 0.683E+02 -.195E+01   -.555E+02 -.100E+03 0.184E+01   0.146E+01 0.321E+02 0.108E+00   0.273E-04 -.891E-04 -.949E-03
   -.536E+02 -.666E+02 0.916E+01   0.550E+02 0.985E+02 -.116E+02   -.142E+01 -.319E+02 0.245E+01   0.425E-04 0.106E-04 -.688E-03
   -.401E+02 -.566E+02 0.963E+01   0.397E+02 0.878E+02 -.103E+02   0.337E+00 -.314E+02 0.660E+00   0.541E-05 0.728E-04 0.863E-03
   -.547E+02 -.679E+02 0.117E+01   0.560E+02 0.100E+03 -.194E+01   -.139E+01 -.320E+02 0.776E+00   0.364E-04 -.688E-04 -.223E-03
   -.199E+00 0.258E+00 0.269E+02   0.225E+00 -.327E-01 -.598E+02   -.252E-01 -.226E+00 0.329E+02   -.640E-05 0.397E-05 -.242E-03
   -.333E+02 -.703E+02 0.145E+02   0.441E+02 0.967E+02 -.276E+02   -.108E+02 -.265E+02 0.129E+02   -.280E-03 -.858E-03 0.211E-02
   0.214E+00 0.672E+00 0.400E+02   -.392E+00 -.714E+00 -.728E+02   0.179E+00 0.475E-01 0.327E+02   0.288E-04 0.980E-04 -.917E-03
   0.624E+00 -.110E+01 0.184E+02   -.516E+00 0.205E+01 -.512E+02   -.112E+00 -.955E+00 0.329E+02   -.336E-04 -.636E-05 -.796E-03
   0.123E+02 0.254E+02 -.438E+01   -.310E+02 -.597E+02 -.563E+01   0.188E+02 0.344E+02 0.102E+02   -.666E-04 -.367E-04 0.962E-03
   -.424E-01 0.430E+00 0.307E+02   -.717E-02 -.410E+00 -.636E+02   0.493E-01 -.207E-01 0.329E+02   0.100E-04 0.316E-04 -.229E-03
   0.105E+03 0.450E+02 -.403E+01   -.104E+03 -.458E+02 0.407E+01   -.193E+01 0.823E+00 -.234E-01   0.811E-04 0.532E-04 -.316E-03
   0.110E+03 0.673E+02 0.988E+01   -.107E+03 -.671E+02 -.102E+02   -.263E+01 -.431E+00 0.333E+00   -.102E-03 -.148E-03 0.176E-02
   0.109E+03 0.507E+02 0.131E+02   -.107E+03 -.514E+02 -.123E+02   -.192E+01 0.718E+00 -.784E+00   0.739E-06 -.172E-03 -.155E-02
   -.110E+03 -.479E+02 -.889E+01   0.108E+03 0.486E+02 0.851E+01   0.198E+01 -.803E+00 0.402E+00   -.130E-03 -.274E-03 -.104E-02
   -.113E+03 -.555E+02 0.284E+01   0.110E+03 0.544E+02 -.252E+01   0.283E+01 0.996E+00 -.330E+00   -.277E-03 -.258E-03 0.130E-02
   -.109E+03 -.489E+02 0.715E+01   0.107E+03 0.497E+02 -.665E+01   0.198E+01 -.754E+00 -.493E+00   0.452E-05 -.120E-04 -.469E-03
   -.953E+02 0.700E+02 -.227E+01   0.950E+02 -.679E+02 0.231E+01   0.322E+00 -.213E+01 -.274E-01   -.722E-04 0.414E-05 -.310E-03
   -.892E+02 0.467E+02 0.192E+02   0.894E+02 -.450E+02 -.197E+02   -.154E+00 -.170E+01 0.428E+00   -.113E-03 0.751E-04 0.162E-02
   -.963E+02 0.712E+02 0.125E+02   0.962E+02 -.692E+02 -.117E+02   0.177E+00 -.203E+01 -.744E+00   0.105E-03 0.196E-03 -.155E-02
   0.900E+02 -.759E+02 -.101E+02   -.898E+02 0.738E+02 0.969E+01   -.175E+00 0.212E+01 0.407E+00   0.268E-03 0.133E-03 -.105E-02
   0.133E+03 -.778E+02 0.769E+01   -.129E+03 0.752E+02 -.745E+01   -.373E+01 0.256E+01 -.264E+00   0.203E-03 0.994E-04 0.154E-02
   0.955E+02 -.692E+02 0.571E+01   -.951E+02 0.671E+02 -.521E+01   -.310E+00 0.208E+01 -.488E+00   0.124E-04 0.934E-04 -.538E-03
   -.111E+02 -.118E+03 -.127E+01   0.948E+01 0.117E+03 0.136E+01   0.162E+01 0.135E+01 -.780E-01   -.348E-04 -.513E-04 -.306E-03
   0.201E+02 -.104E+03 0.159E+02   -.208E+02 0.103E+03 -.164E+02   0.599E+00 0.122E+01 0.475E+00   -.100E-03 -.572E-04 0.175E-02
   -.990E+01 -.119E+03 0.133E+02   0.827E+01 0.118E+03 -.126E+02   0.163E+01 0.122E+01 -.721E+00   -.786E-04 0.121E-03 -.153E-02
   0.135E+02 0.115E+03 -.164E+02   -.117E+02 -.113E+03 0.158E+02   -.174E+01 -.126E+01 0.612E+00   -.182E-03 0.148E-03 -.105E-02
   -.240E+02 0.135E+03 0.810E+01   0.233E+02 -.131E+03 -.801E+01   0.543E+00 -.392E+01 -.983E-01   -.134E-03 0.101E-03 0.155E-02
   0.124E+02 0.118E+03 0.601E+01   -.108E+02 -.117E+03 -.549E+01   -.165E+01 -.131E+01 -.509E+00   -.120E-04 -.253E-04 -.539E-03
   0.432E+00 0.199E+01 -.606E+02   -.132E+00 -.207E+01 0.601E+02   -.299E+00 0.608E-01 0.509E+00   0.267E-04 0.110E-04 0.252E-03
   -.687E+01 0.482E+01 -.464E+02   0.669E+01 -.483E+01 0.470E+02   0.205E+00 -.147E-01 -.608E+00   0.104E-03 -.543E-04 -.714E-03
   0.132E+01 0.130E+01 -.557E+02   -.127E+01 -.128E+01 0.560E+02   -.493E-01 -.238E-01 -.322E+00   0.372E-04 -.162E-05 0.173E-03
   0.218E+01 0.147E+02 0.409E+02   -.210E+01 -.144E+02 -.416E+02   -.100E+00 -.259E+00 0.703E+00   0.104E-04 -.419E-04 -.126E-03
   0.116E+01 -.363E+01 0.601E+02   -.139E+01 0.363E+01 -.594E+02   0.216E+00 -.414E-04 -.690E+00   -.407E-04 -.121E-03 -.241E-03
   -.334E+00 -.903E-01 0.487E+02   0.361E+00 0.878E-01 -.487E+02   -.271E-01 0.405E-02 -.407E-01   -.484E-04 -.336E-04 0.177E-03
   0.485E+01 0.157E+01 -.668E+02   -.472E+01 -.156E+01 0.666E+02   -.130E+00 -.132E-01 0.185E+00   -.373E-04 -.212E-04 -.112E-02
   0.594E+01 -.124E+02 -.399E+02   -.617E+01 0.122E+02 0.395E+02   0.201E+00 0.199E+00 0.359E+00   -.366E-04 -.540E-04 0.283E-02
   0.483E+00 0.194E+01 -.429E+02   -.479E+00 -.192E+01 0.438E+02   -.144E-02 -.234E-01 -.923E+00   -.119E-04 -.848E-04 -.154E-02
   -.564E+01 0.195E+01 0.398E+02   0.562E+01 -.197E+01 -.402E+02   0.202E-01 0.192E-01 0.449E+00   0.402E-04 -.302E-04 -.115E-02
   -.126E+02 0.211E+02 0.549E+02   0.125E+02 -.208E+02 -.558E+02   0.616E-01 -.282E+00 0.877E+00   0.143E-03 -.374E-04 0.294E-02
   -.133E+01 -.216E+01 0.605E+02   0.128E+01 0.215E+01 -.599E+02   0.377E-01 0.145E-01 -.623E+00   -.285E-04 -.275E-05 -.149E-02
   0.102E+02 0.408E+02 -.196E+01   -.112E+02 -.400E+02 0.209E+01   0.999E+00 -.758E+00 -.877E-01   0.380E-04 0.477E-04 -.130E-03
   0.792E+01 0.292E+02 0.154E+02   -.896E+01 -.286E+02 -.154E+02   0.107E+01 -.614E+00 -.188E+00   -.581E-04 -.103E-04 0.882E-03
   0.959E+01 0.411E+02 -.294E+01   -.105E+02 -.403E+02 0.361E+01   0.104E+01 -.893E+00 -.539E+00   0.144E-04 0.527E-04 -.712E-03
   -.783E+01 -.438E+02 -.289E+01   0.889E+01 0.430E+02 0.289E+01   -.102E+01 0.837E+00 0.743E-01   -.250E-04 0.373E-04 -.486E-03
   -.198E+02 -.434E+02 0.269E-02   0.216E+02 0.423E+02 -.196E+00   -.178E+01 0.103E+01 0.734E-02   -.213E-03 -.557E-04 0.675E-03
   -.946E+01 -.419E+02 -.740E+00   0.105E+02 0.412E+02 0.111E+01   -.103E+01 0.756E+00 -.330E+00   0.852E-05 0.419E-04 -.216E-03
   -.407E+02 -.129E+02 -.158E+01   0.405E+02 0.116E+02 0.170E+01   0.175E+00 0.130E+01 -.745E-01   -.403E-04 -.298E-05 -.128E-03
   -.387E+02 -.714E+01 0.120E+02   0.386E+02 0.605E+01 -.122E+02   0.105E+00 0.113E+01 0.168E+00   0.700E-04 -.717E-04 0.921E-03
   -.408E+02 -.124E+02 -.299E+01   0.405E+02 0.111E+02 0.369E+01   0.275E+00 0.133E+01 -.572E+00   0.363E-05 -.351E-04 -.748E-03
   0.430E+02 0.138E+02 0.129E+00   -.427E+02 -.126E+02 -.127E+00   -.279E+00 -.118E+01 0.549E-01   0.390E-05 -.663E-04 -.527E-03
   0.491E+02 0.700E+01 0.202E+01   -.490E+02 -.504E+01 -.203E+01   -.343E-02 -.187E+01 -.188E+00   0.136E-03 -.644E-04 0.676E-03
   0.414E+02 0.123E+02 -.141E+01   -.412E+02 -.110E+02 0.173E+01   -.136E+00 -.126E+01 -.287E+00   -.183E-04 -.249E-05 -.215E-03
   0.316E+02 -.280E+02 -.336E+01   -.304E+02 0.285E+02 0.350E+01   -.116E+01 -.485E+00 -.892E-01   -.171E-05 -.486E-04 -.124E-03
   0.265E+02 -.228E+02 0.584E+01   -.259E+02 0.231E+02 -.659E+01   -.517E+00 -.234E+00 0.811E+00   0.114E-03 0.340E-03 0.988E-03
   0.312E+02 -.313E+02 -.177E+01   -.299E+02 0.317E+02 0.231E+01   -.134E+01 -.415E+00 -.429E+00   -.115E-04 -.619E-04 -.711E-03
   -.307E+02 0.302E+02 -.116E+01   0.294E+02 -.308E+02 0.106E+01   0.120E+01 0.528E+00 0.162E+00   0.674E-04 0.527E-04 -.537E-03
   -.245E+02 0.272E+02 0.772E+01   0.236E+02 -.284E+02 -.719E+01   0.832E+00 0.127E+01 -.614E+00   0.760E-04 0.390E-03 0.686E-03
   -.317E+02 0.294E+02 -.136E+01   0.305E+02 -.299E+02 0.181E+01   0.119E+01 0.507E+00 -.396E+00   0.190E-04 -.544E-04 -.227E-03
   0.553E+00 0.111E+01 -.783E+02   -.602E+00 -.134E+01 0.862E+02   0.344E-01 0.204E+00 -.785E+01   -.940E-05 -.115E-04 -.285E-04
   -.929E+01 -.148E+02 -.726E+02   0.106E+02 0.172E+02 0.800E+02   -.125E+01 -.212E+01 -.766E+01   -.611E-05 0.630E-06 0.816E-05
   -.137E+00 0.124E-01 -.757E+02   0.149E+00 -.135E-01 0.835E+02   -.120E-01 -.905E-03 -.785E+01   0.666E-06 0.272E-05 0.390E-05
   0.371E-01 0.485E+00 -.755E+02   -.491E-01 -.535E+00 0.833E+02   0.991E-02 0.471E-01 -.786E+01   -.208E-05 0.111E-05 -.116E-03
   -.192E+02 -.328E+02 0.518E+02   0.216E+02 0.376E+02 -.578E+02   -.246E+01 -.475E+01 0.578E+01   -.260E-04 -.365E-04 0.278E-03
   -.211E+00 0.264E+00 -.749E+02   0.238E+00 -.284E+00 0.827E+02   -.234E-01 0.277E-01 -.783E+01   0.450E-05 0.118E-04 -.173E-03
   0.158E+02 0.326E+02 -.353E+02   -.180E+02 -.380E+02 0.387E+02   0.238E+01 0.596E+01 -.349E+01   -.414E-04 -.102E-03 0.299E-03
 -----------------------------------------------------------------------------------------------
   -.196E+01 -.701E+01 -.115E+03   0.160E-12 -.277E-12 -.234E-12   0.196E+01 0.701E+01 0.115E+03   -.184E-03 0.181E-03 0.777E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84459      0.70487      0.42482        -0.008327      0.007828     -0.019204
      2.65217      0.62372      7.41299         0.106464     -0.021910      0.066163
      2.82632      0.68502     14.23951        -0.039078      0.029913     -0.083253
      1.88077      7.54970      6.39697        -0.002993      0.013792     -0.040672
      1.98939      7.57586     13.27131         0.153390     -0.006142      0.078765
      1.88634      7.55776     20.20706        -0.003108      0.008864     -0.015568
      7.57503      2.12552      0.43657        -0.002713     -0.011592     -0.019550
      7.70774      2.05833      7.42237        -0.027209      0.083634      0.042696
      7.53665      2.10892     14.26152        -0.029687     -0.046127     -0.059812
     -2.63367      6.12088      6.35915        -0.024278     -0.005764     -0.027833
     -2.83841      6.20113     13.24793        -0.047123      0.111065      0.076940
     -2.70262      6.14035     20.19606        -0.009066     -0.008637     -0.016427
      3.95516      5.47483      0.42006         0.010803      0.001079     -0.018682
      3.98144      5.47834      7.33613        -0.060246     -0.113565      0.034539
      3.94102      5.44049     14.24264         0.035292     -0.017424     -0.081683
      0.84815      2.96923      6.42579         0.013809     -0.030236     -0.017698
      0.80216      2.75813     13.29740        -0.068849     -0.135181      0.122957
      0.83608      2.88808     20.21068         0.013242      0.003656     -0.011074
      1.95143      7.63712      3.89609         0.006938     -0.012424     -0.020740
      1.83989      7.53521     10.77183         0.080790      0.038328      0.080769
      1.93439      7.59773     17.70648         0.008789     -0.010846     -0.024297
      2.93326      0.74748      2.92689         0.005295     -0.011815     -0.017996
      2.94567      0.75590      9.89018         0.079248      0.023865      0.071115
      2.89175      0.71415     16.74200         0.000545     -0.005938     -0.037685
     -2.72246      6.16786      3.85991         0.004492      0.010977     -0.012930
     -2.67188      6.13199     10.76027        -0.055314      0.003005      0.101316
     -2.74147      6.15096     17.69434         0.003046      0.012406     -0.022638
      7.46983      2.17107      2.93602         0.005378      0.013252     -0.021628
      7.39980      2.18982      9.89434        -0.088219      0.030414      0.032967
      7.46139      2.15613     16.75901        -0.001353      0.006144     -0.023750
      0.84800      2.74781      3.92339        -0.011059     -0.003198     -0.007570
      0.78366      2.70090     10.83205        -0.043536     -0.250026      0.085040
      0.82601      2.81171     17.71053        -0.016741     -0.005417     -0.014780
      3.97480      5.42404      2.92158        -0.015970      0.003097     -0.017546
      3.95436      5.47507      9.84485        -0.031486     -0.104984     -0.069829
      3.95805      5.40787     16.74793        -0.006351      0.012620     -0.056242
     -0.82613      4.03932      1.68808         0.003184      0.003521     -0.003237
     -0.83408      4.04301      8.65968        -0.002259     -0.012033      0.043399
     -0.84381      4.01984     15.49929        -0.038278     -0.044484     -0.000685
      5.64971      4.26811      5.10929        -0.008270     -0.003295     -0.004047
      5.63431      4.23314     11.99917         0.026260     -0.042362      0.035712
      5.63115      4.25152     18.94486        -0.004556      0.000758     -0.009650
      1.72594      5.54947      1.67983        -0.002156      0.000063     -0.004607
      1.72585      5.56558      8.57629        -0.026600     -0.008800      0.030980
      1.71229      5.52930     15.50008         0.052902     -0.010876     -0.013521
      3.07964      2.76312      5.15785         0.008804     -0.011392     -0.005294
      3.05829      2.74876     12.03862         0.028007     -0.070984      0.032984
      3.07064      2.75753     18.94189        -0.001210     -0.000571     -0.006765
     -0.84779      7.01431      1.65855        -0.000262     -0.002945     -0.004547
     -0.88896      7.00781      8.59989         0.042380      0.010534      0.007562
     -0.87860      6.98571     15.47507        -0.014894      0.062858     -0.010572
      5.67281      1.31771      5.17391         0.000313      0.005305     -0.000335
      5.62462      1.26176     12.05701         0.012600      0.001703      0.010117
      5.64469      1.29063     18.95768         0.000581     -0.002108     -0.006027
      5.04182      1.05186      1.61513        -0.004511     -0.001781      0.002283
      4.95300      1.06001      8.44068         0.084976      0.001208     -0.010666
      5.01495      1.02444     15.43682        -0.013201     -0.003878     -0.012594
     -0.24013      7.28584      5.09817        -0.006765     -0.010725      0.011390
     -0.21405      7.20327     12.13529         0.123547     -0.015541      0.016948
     -0.24412      7.25174     18.91777         0.002967      0.003386      0.005350
      6.16542      3.85311      1.61798         0.001998     -0.002024      0.001908
      6.17559      3.81600      8.47188        -0.032357      0.084945     -0.028192
      6.14926      3.84233     15.43792         0.006603     -0.002276      0.004545
     -1.34100      4.42930      5.06091         0.004246      0.006760      0.016854
     -1.37705      4.48764     12.11674        -0.004702      0.087530      0.020940
     -1.36295      4.44310     18.92461        -0.006518      0.001404      0.004503
      3.16301      3.42291      1.64839         0.001333      0.002270      0.005768
      3.16064      3.44560      8.59410        -0.092454     -0.176416      0.003624
      3.14780      3.40188     15.47197        -0.002854     -0.006080      0.001252
      1.63783      4.88451      5.03207        -0.011638     -0.008410      0.020212
      1.56389      4.80638     12.02600        -0.084010     -0.233031     -0.021751
      1.62588      4.87792     18.90588         0.002928     -0.002631      0.003049
      0.01463      0.01518      1.90729         0.000087     -0.000069     -0.016039
      4.67635      8.08959      9.13225         0.005271     -0.101360     -0.170208
      4.76804      8.27250     15.71552         0.001239      0.005938     -0.019801
      0.01864      0.00818      5.35475        -0.003044     -0.006932      0.013338
      9.50346     -0.03313     12.13982         0.033721      0.042259      0.241061
      0.00660      0.00971     19.16960        -0.000315     -0.000548     -0.014947
      1.20437      2.08748      1.66370         0.000755      0.000240      0.014094
      1.15462      2.08272      8.58570        -0.124558     -0.220152      0.002318
      1.19571      2.07349     15.54018        -0.003492     -0.001744      0.041009
      3.58721      6.22567      5.08359        -0.006036     -0.017130      0.021436
      3.50434      6.06160     12.05222        -0.032000     -0.094471     -0.004360
      3.58305      6.20982     18.95339         0.000901     -0.001420      0.003395
      7.17336      0.01730      1.65637        -0.000387      0.000038      0.009532
      7.11577      0.01487      8.56929         0.023054      0.019629     -0.070016
      7.15327      0.00146     15.52442         0.010341     -0.006036      0.008654
      2.39490      0.01939      5.08154         0.003679      0.001449      0.017042
      2.60860     -0.03041     12.03926         0.093321      0.022786     -0.019015
      2.39960      0.00836     18.95395         0.001536     -0.002473      0.006943
     -3.56956      6.21553      1.64395         0.000192     -0.000804      0.011727
     -3.43368      6.19822      8.51148        -0.091600      0.045892     -0.050037
      5.96778      6.20249     15.51453        -0.000419      0.014894      0.000583
     -1.18150      2.07009      5.09886         0.002805      0.008455      0.013291
      8.13299      2.25414     12.05901        -0.152663      0.071263     -0.007307
     -1.19082      2.08186     18.96043        -0.001915      0.000958      0.011473
      0.03165      5.51950      6.81210         0.000922     -0.015469      0.026909
      0.01349      5.48832     13.83214         0.018469     -0.024675      0.008385
      0.01839      5.52225     20.68238        -0.000429     -0.000630      0.007051
      4.76417      2.84830      6.79267        -0.016760      0.003796     -0.010008
      4.74925      2.77437     13.77220        -0.013279      0.002072      0.010973
      4.77461      2.78150     20.65756        -0.000167      0.001479      0.007018
      4.80146      2.76273      3.37897        -0.000572     -0.001278      0.006422
      4.78146      2.72002     10.26361        -0.028869      0.036655     -0.032675
      4.78702      2.75646     17.24462         0.003013     -0.002846      0.008203
      0.00250      5.56282      3.35309        -0.000040     -0.001890      0.012365
     -0.00073      5.57024     10.28853         0.003553      0.016174     -0.009142
     -0.00882      5.52531     17.23097        -0.004145      0.005348      0.008172
      3.68807      0.27266      1.65497         0.004715      0.003021      0.041280
      3.61790      0.26375      8.57601         0.024353     -0.066790     -0.136556
      3.65967      0.24782     15.48017         0.085041     -0.097212      0.122313
      1.11882      8.05515      5.13785         0.035879     -0.005978      0.068873
      1.12732      8.00851     12.06518         0.028206     -0.074258     -0.185012
      1.10929      8.03207     18.95155        -0.011509      0.000262      0.042143
      7.51625      3.06930      1.66857        -0.009014     -0.002915      0.050552
      7.52858      3.04991      8.60231         0.038022      0.029411     -0.085402
      7.49554      3.05307     15.49753         0.013069      0.098763      0.131351
     -2.68421      5.22405      5.09027        -0.011721      0.025240      0.056292
     -2.74484      5.24762     12.03509         0.058559      0.089910     -0.200604
     -2.71566      5.22523     18.94429         0.006136     -0.004502      0.036976
      3.16940      4.98508      1.66816         0.000898     -0.000897      0.046509
      3.16984      5.00517      8.57164         0.070026      0.131469      0.065596
      3.15722      4.96349     15.49951        -0.084210     -0.001027      0.112135
      1.63333      3.32472      5.12880        -0.038917     -0.024541      0.060097
      1.59079      3.23775     12.05297        -0.097421      0.084089     -0.082951
      1.62483      3.31589     18.94625         0.004358      0.009348      0.050359
     -4.76145      8.25494      6.33247        -0.014368     -0.017436      0.032681
      0.12452      0.26289     13.06413         0.089766      0.239344     -0.251037
      0.00811      0.00960     20.14841        -0.000102     -0.001980      0.006193
      0.01344      0.00899      2.88538        -0.002101     -0.003152      0.008455
      0.28097      0.59824     11.45359        -0.074099      0.040307     -0.177907
      4.77137      8.26959     16.69550         0.004556      0.007304     -0.017405
      4.35294      7.27377      9.60243         0.176760      0.530508     -0.053835
 -----------------------------------------------------------------------------------
    total drift:                               -0.000271      0.003949     -0.002907


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.13032725 eV

  energy  without entropy=     -941.13032725  energy(sigma->0) =     -941.13032725
 
 d Force = 0.3077008E-01[ 0.214E-01, 0.402E-01]  d Energy = 0.3076795E-01 0.213E-05
 d Force = 0.3350783E+01[ 0.328E+01, 0.342E+01]  d Ewald  = 0.3351049E+01-0.266E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.22176     -4.02997     -0.51580
     -4.02997    -51.18172     -0.67146
     -0.51580     -0.67146    -50.80820
  FORCES: max atom, RMS     0.561766    0.105977
  FORCE total and by dimension    1.222190    0.530508
  Stress total and by dimension   86.949954   51.181716
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.721E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1520
 eigenvalue spectrum of G is  6.0652  0.3122  0.0787


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.08 KBytes
  max/ min on nodes  :       5759.32       4784.82

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.50: real time   14.56


----------------------------------------- Iteration   14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.68

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2658177E-01  (-0.8169369E+00)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8810128 magnetization 

 Broyden mixing:
  rms(total) = 0.87174E-01    rms(broyden)= 0.86955E-01
  rms(prec ) = 0.88759E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.49750305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75033272
  PAW double counting   =    101772.70500209  -101769.08518288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.37036820
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.15690896 eV

  energy without entropy =     -941.15690896  energy(sigma->0) =     -941.15690896


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2103954E-01  (-0.2557995E-01)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8813550 magnetization 

 Broyden mixing:
  rms(total) = 0.34438E-01    rms(broyden)= 0.34360E-01
  rms(prec ) = 0.36318E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0414
  1.0414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.32953416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.73590758
  PAW double counting   =    101776.66336814  -101773.06134172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52715869
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17794850 eV

  energy without entropy =     -941.17794850  energy(sigma->0) =     -941.17794850


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  4998
 total energy-change (2. order) : 0.2462832E-02  (-0.8285768E-03)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8798817 magnetization 

 Broyden mixing:
  rms(total) = 0.19839E-01    rms(broyden)= 0.19827E-01
  rms(prec ) = 0.21091E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5734
  1.0184  2.1284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.56167025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75092292
  PAW double counting   =    101775.03124909  -101771.43270177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.30409600
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17548566 eV

  energy without entropy =     -941.17548566  energy(sigma->0) =     -941.17548566


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4421
 total energy-change (2. order) : 0.6224745E-03  (-0.5176049E-03)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8780894 magnetization 

 Broyden mixing:
  rms(total) = 0.62007E-02    rms(broyden)= 0.61913E-02
  rms(prec ) = 0.67397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3892
  2.1684  0.9996  0.9996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.71101829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75968337
  PAW double counting   =    101771.20709147  -101767.60568724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16574286
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17486319 eV

  energy without entropy =     -941.17486319  energy(sigma->0) =     -941.17486319


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  6868
 total energy-change (2. order) : 0.1316538E-03  (-0.4667859E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8779868 magnetization 

 Broyden mixing:
  rms(total) = 0.27992E-02    rms(broyden)= 0.27971E-02
  rms(prec ) = 0.30830E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4009
  2.4046  1.1228  1.1228  0.9535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.66024396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75548518
  PAW double counting   =    101770.31700768  -101766.71139825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21639254
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17473154 eV

  energy without entropy =     -941.17473154  energy(sigma->0) =     -941.17473154


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.25: real time    1.26
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  7141
 total energy-change (2. order) : 0.4292204E-05  (-0.1266894E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8779873 magnetization 

 Broyden mixing:
  rms(total) = 0.13594E-02    rms(broyden)= 0.13583E-02
  rms(prec ) = 0.15338E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5005
  2.5743  1.6575  1.0431  1.1138  1.1138

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.65885828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75484467
  PAW double counting   =    101769.40023895  -101765.78942005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.22234289
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17472724 eV

  energy without entropy =     -941.17472724  energy(sigma->0) =     -941.17472724


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.21: real time    1.21
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.62: real time    1.63

 eigenvalue-minimisations  :  6959
 total energy-change (2. order) : 0.1037784E-05  (-0.4972497E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8778178 magnetization 

 Broyden mixing:
  rms(total) = 0.52252E-03    rms(broyden)= 0.52213E-03
  rms(prec ) = 0.61116E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4861
  2.8385  2.0499  1.0337  1.0337  0.9803  0.9803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.67492199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75566560
  PAW double counting   =    101769.03422267  -101765.41930610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21119673
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17472621 eV

  energy without entropy =     -941.17472621  energy(sigma->0) =     -941.17472621


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5413
 total energy-change (2. order) :-0.7390918E-06  (-0.1785347E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8777965 magnetization 

 Broyden mixing:
  rms(total) = 0.23527E-03    rms(broyden)= 0.23506E-03
  rms(prec ) = 0.27995E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6022
  3.0157  2.4044  1.7151  1.0581  1.0581  0.9890  0.9751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.67708955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75566155
  PAW double counting   =    101768.90393308  -101765.28712826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21091412
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17472694 eV

  energy without entropy =     -941.17472694  energy(sigma->0) =     -941.17472694


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   14(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4175
 total energy-change (2. order) :-0.5385227E-06  (-0.8824937E-06)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8777965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.72759013
  -Hartree energ DENC   =    -17309.67795452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75561832
  PAW double counting   =    101768.90492903  -101765.28712522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21100544
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17472748 eV

  energy without entropy =     -941.17472748  energy(sigma->0) =     -941.17472748


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2448       2 -71.6327       3 -71.5841       4 -71.3518       5 -71.7596
       6 -71.2574       7 -71.2285       8 -71.6175       9 -71.6139      10 -71.3998
      11 -71.6906      12 -71.2601      13 -71.2472      14 -71.5480      15 -71.5908
      16 -71.3463      17 -71.7578      18 -71.2512      19 -71.3166      20 -71.8079
      21 -71.3172      22 -71.2453      23 -71.6496      24 -71.4393      25 -71.3484
      26 -71.7557      27 -71.3136      28 -71.2318      29 -71.6811      30 -71.4581
      31 -71.3068      32 -71.9070      33 -71.3258      34 -71.2425      35 -71.6896
      36 -71.4536      37 -71.4643      38 -71.8219      39 -71.7473      40 -71.5994
      41 -72.0026      42 -71.5126      43 -71.4704      44 -71.7646      45 -71.7564
      46 -71.5990      47 -71.9822      48 -71.5160      49 -71.4753      50 -71.8441
      51 -71.7253      52 -71.5717      53 -72.0601      54 -71.5110      55 -71.4472
      56 -71.8205      57 -71.6909      58 -71.5546      59 -72.1245      60 -71.4927
      61 -71.4349      62 -71.8189      63 -71.7110      64 -71.5615      65 -72.0302
      66 -71.4926      67 -71.4469      68 -71.7885      69 -71.7135      70 -71.5542
      71 -72.0809      72 -71.4935      73 -70.9208      74 -70.8777      75 -71.1634
      76 -71.0842      77 -74.7448      78 -70.9609      79 -44.3382      80 -45.0033
      81 -44.5193      82 -44.4541      83 -45.0982      84 -44.3764      85 -44.3308
      86 -44.6101      87 -44.5482      88 -44.4768      89 -45.0576      90 -44.3752
      91 -44.3212      92 -44.7239      93 -44.5538      94 -44.4757      95 -45.0891
      96 -44.3678      97 -44.9072      98 -44.9384      99 -44.6604     100 -44.7201
     101 -44.9549     102 -44.5606     103 -44.7213     104 -45.0900     105 -44.8031
     106 -44.5880     107 -45.0513     108 -44.7013     109 -86.2875     110 -86.6750
     111 -86.5474     112 -86.3847     113 -86.8528     114 -86.3297     115 -86.2785
     116 -86.6680     117 -86.5639     118 -86.4065     119 -86.7926     120 -86.3293
     121 -86.2875     122 -86.6401     123 -86.5601     124 -86.3918     125 -86.8594
     126 -86.3312     127 -35.7926     128 -38.3578     129 -35.6639     130 -35.6386
     131 -38.2117     132 -35.8413     133 -35.5634
 
 
 
 E-fermi :   2.3010     XC(G=0): -10.0055     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2360      2.00000
      2     -36.2261      2.00000
      3     -36.2070      2.00000
      4     -36.1988      2.00000
      5     -36.1682      2.00000
      6     -36.1064      2.00000
      7     -36.0747      2.00000
      8     -36.0640      2.00000
      9     -36.0120      2.00000
     10     -35.9133      2.00000
     11     -35.8523      2.00000
     12     -35.8467      2.00000
     13     -35.8268      2.00000
     14     -35.8214      2.00000
     15     -35.7713      2.00000
     16     -35.7379      2.00000
     17     -35.7088      2.00000
     18     -35.6801      2.00000
     19     -35.6798      2.00000
     20     -35.6751      2.00000
     21     -35.6501      2.00000
     22     -35.5999      2.00000
     23     -35.5970      2.00000
     24     -35.5782      2.00000
     25     -35.5016      2.00000
     26     -35.4991      2.00000
     27     -35.4925      2.00000
     28     -35.4612      2.00000
     29     -35.4546      2.00000
     30     -35.4461      2.00000
     31     -19.4342      2.00000
     32     -18.6228      2.00000
     33     -18.5395      2.00000
     34     -18.5011      2.00000
     35     -18.3607      2.00000
     36     -18.3517      2.00000
     37     -18.2889      2.00000
     38     -18.2701      2.00000
     39     -18.2234      2.00000
     40     -18.2020      2.00000
     41     -18.1291      2.00000
     42     -18.0724      2.00000
     43     -18.0663      2.00000
     44     -18.0544      2.00000
     45     -18.0109      2.00000
     46     -18.0096      2.00000
     47     -17.9768      2.00000
     48     -17.8975      2.00000
     49     -17.8919      2.00000
     50     -17.6535      2.00000
     51     -17.5879      2.00000
     52     -17.5200      2.00000
     53     -17.4840      2.00000
     54     -17.4582      2.00000
     55     -17.4262      2.00000
     56     -17.3858      2.00000
     57     -17.3794      2.00000
     58     -17.3602      2.00000
     59     -17.3508      2.00000
     60     -17.3232      2.00000
     61     -17.3018      2.00000
     62     -17.2734      2.00000
     63     -17.2683      2.00000
     64     -17.2620      2.00000
     65     -17.2576      2.00000
     66     -17.2344      2.00000
     67     -17.2151      2.00000
     68     -17.1912      2.00000
     69     -17.1633      2.00000
     70     -17.1570      2.00000
     71     -17.1390      2.00000
     72     -17.1385      2.00000
     73     -17.1320      2.00000
     74     -17.1224      2.00000
     75     -17.0918      2.00000
     76     -17.0882      2.00000
     77     -17.0813      2.00000
     78     -17.0657      2.00000
     79     -17.0509      2.00000
     80     -17.0431      2.00000
     81     -17.0318      2.00000
     82     -17.0253      2.00000
     83     -17.0203      2.00000
     84     -17.0014      2.00000
     85     -16.9967      2.00000
     86     -16.9910      2.00000
     87     -16.9763      2.00000
     88     -16.9602      2.00000
     89     -16.9526      2.00000
     90     -16.9438      2.00000
     91     -16.9333      2.00000
     92     -16.9299      2.00000
     93     -16.9159      2.00000
     94     -16.9115      2.00000
     95     -16.8919      2.00000
     96     -16.8793      2.00000
     97     -16.8661      2.00000
     98     -16.8616      2.00000
     99     -16.8518      2.00000
    100     -16.8468      2.00000
    101     -16.8302      2.00000
    102     -16.8235      2.00000
    103     -16.8182      2.00000
    104     -16.8125      2.00000
    105     -16.8112      2.00000
    106     -16.7953      2.00000
    107     -16.7816      2.00000
    108     -16.7705      2.00000
    109     -16.7612      2.00000
    110     -16.7558      2.00000
    111     -16.7377      2.00000
    112     -16.7262      2.00000
    113     -16.7146      2.00000
    114     -16.7131      2.00000
    115     -16.7076      2.00000
    116     -16.6935      2.00000
    117     -16.6885      2.00000
    118     -16.6828      2.00000
    119     -16.6620      2.00000
    120     -16.6606      2.00000
    121     -16.6337      2.00000
    122     -16.6290      2.00000
    123     -16.6123      2.00000
    124     -16.6012      2.00000
    125     -16.5990      2.00000
    126     -16.5866      2.00000
    127     -16.5784      2.00000
    128     -16.5759      2.00000
    129     -16.5536      2.00000
    130     -16.5512      2.00000
    131     -16.5358      2.00000
    132     -16.5069      2.00000
    133     -16.4987      2.00000
    134     -16.4639      2.00000
    135     -16.4311      2.00000
    136     -16.4282      2.00000
    137     -16.4125      2.00000
    138     -16.3630      2.00000
    139     -16.3574      2.00000
    140     -15.6980      2.00000
    141     -15.6613      2.00000
    142     -15.6375      2.00000
    143     -15.5946      2.00000
    144     -15.5266      2.00000
    145     -15.4811      2.00000
    146     -15.4691      2.00000
    147     -15.4377      2.00000
    148     -15.4288      2.00000
    149     -15.3982      2.00000
    150     -15.3811      2.00000
    151     -15.3774      2.00000
    152     -15.3418      2.00000
    153     -15.3359      2.00000
    154     -15.3259      2.00000
    155     -15.3152      2.00000
    156     -15.3076      2.00000
    157     -15.2774      2.00000
    158     -15.2592      2.00000
    159     -15.2550      2.00000
    160     -15.2396      2.00000
    161     -15.1924      2.00000
    162     -15.1865      2.00000
    163     -15.1783      2.00000
    164     -15.1743      2.00000
    165     -15.1712      2.00000
    166     -15.1614      2.00000
    167     -15.1352      2.00000
    168     -15.1244      2.00000
    169     -15.1207      2.00000
    170     -15.1026      2.00000
    171     -15.0969      2.00000
    172     -15.0749      2.00000
    173     -15.0670      2.00000
    174     -15.0644      2.00000
    175     -15.0278      2.00000
    176     -15.0032      2.00000
    177     -14.9899      2.00000
    178     -14.9847      2.00000
    179     -14.9688      2.00000
    180     -14.9643      2.00000
    181     -14.9489      2.00000
    182     -14.9323      2.00000
    183     -14.9273      2.00000
    184     -14.9268      2.00000
    185     -14.9012      2.00000
    186     -14.8766      2.00000
    187     -14.8702      2.00000
    188     -14.8445      2.00000
    189     -14.8393      2.00000
    190     -14.8384      2.00000
    191     -14.7757      2.00000
    192     -14.7712      2.00000
    193     -14.7534      2.00000
    194     -14.7124      2.00000
    195     -14.6281      2.00000
    196     -14.5309      2.00000
    197     -14.4746      2.00000
    198     -14.4630      2.00000
    199      -7.4336      2.00000
    200      -5.4778      2.00000
    201      -5.2173      2.00000
    202      -5.1825      2.00000
    203      -5.1663      2.00000
    204      -5.0981      2.00000
    205      -5.0068      2.00000
    206      -4.9960      2.00000
    207      -4.9487      2.00000
    208      -4.9061      2.00000
    209      -4.8986      2.00000
    210      -4.8215      2.00000
    211      -4.7571      2.00000
    212      -4.7484      2.00000
    213      -4.6785      2.00000
    214      -4.6703      2.00000
    215      -4.6549      2.00000
    216      -4.6044      2.00000
    217      -4.5991      2.00000
    218      -3.6406      2.00000
    219      -3.3223      2.00000
    220      -3.2937      2.00000
    221      -3.2435      2.00000
    222      -3.1519      2.00000
    223      -3.1088      2.00000
    224      -3.0926      2.00000
    225      -3.0475      2.00000
    226      -3.0369      2.00000
    227      -3.0302      2.00000
    228      -2.9658      2.00000
    229      -2.9405      2.00000
    230      -2.9227      2.00000
    231      -2.9086      2.00000
    232      -2.8702      2.00000
    233      -2.8527      2.00000
    234      -2.8496      2.00000
    235      -2.8284      2.00000
    236      -2.8269      2.00000
    237      -2.8181      2.00000
    238      -2.7961      2.00000
    239      -2.7871      2.00000
    240      -2.7782      2.00000
    241      -2.7642      2.00000
    242      -2.7619      2.00000
    243      -2.7431      2.00000
    244      -2.7212      2.00000
    245      -2.6915      2.00000
    246      -2.6645      2.00000
    247      -2.6586      2.00000
    248      -2.6277      2.00000
    249      -2.6223      2.00000
    250      -2.6119      2.00000
    251      -2.6004      2.00000
    252      -2.5872      2.00000
    253      -2.5792      2.00000
    254      -2.5333      2.00000
    255      -2.5146      2.00000
    256      -2.5051      2.00000
    257      -2.4866      2.00000
    258      -2.4698      2.00000
    259      -2.4565      2.00000
    260      -2.4479      2.00000
    261      -2.3867      2.00000
    262      -2.3652      2.00000
    263      -2.3564      2.00000
    264      -2.3540      2.00000
    265      -2.3433      2.00000
    266      -2.3052      2.00000
    267      -2.2945      2.00000
    268      -2.2870      2.00000
    269      -2.2131      2.00000
    270      -2.2082      2.00000
    271      -2.2043      2.00000
    272      -2.1835      2.00000
    273      -2.1780      2.00000
    274      -2.1641      2.00000
    275      -2.0787      2.00000
    276      -1.9882      2.00000
    277      -1.9112      2.00000
    278      -1.6664      2.00000
    279      -1.3425      2.00000
    280      -1.2441      2.00000
    281      -1.0579      2.00000
    282      -1.0505      2.00000
    283      -1.0405      2.00000
    284      -0.9992      2.00000
    285      -0.9067      2.00000
    286      -0.8970      2.00000
    287      -0.8828      2.00000
    288      -0.8578      2.00000
    289      -0.8463      2.00000
    290      -0.8187      2.00000
    291      -0.7561      2.00000
    292      -0.7322      2.00000
    293      -0.7265      2.00000
    294      -0.7082      2.00000
    295      -0.6670      2.00000
    296      -0.6487      2.00000
    297      -0.6455      2.00000
    298      -0.6277      2.00000
    299      -0.6060      2.00000
    300      -0.5966      2.00000
    301      -0.5795      2.00000
    302      -0.5647      2.00000
    303      -0.5495      2.00000
    304      -0.5259      2.00000
    305      -0.5157      2.00000
    306      -0.4886      2.00000
    307      -0.4427      2.00000
    308      -0.4365      2.00000
    309      -0.4141      2.00000
    310      -0.4100      2.00000
    311      -0.4026      2.00000
    312      -0.3881      2.00000
    313      -0.3812      2.00000
    314      -0.3770      2.00000
    315      -0.3650      2.00000
    316      -0.3334      2.00000
    317      -0.3184      2.00000
    318      -0.3027      2.00000
    319      -0.2923      2.00000
    320      -0.2818      2.00000
    321      -0.2564      2.00000
    322      -0.2415      2.00000
    323      -0.2302      2.00000
    324      -0.2267      2.00000
    325      -0.1842      2.00000
    326      -0.1811      2.00000
    327      -0.1308      2.00000
    328      -0.1253      2.00000
    329      -0.1179      2.00000
    330      -0.0989      2.00000
    331      -0.0924      2.00000
    332      -0.0699      2.00000
    333      -0.0572      2.00000
    334      -0.0403      2.00000
    335      -0.0345      2.00000
    336       0.0092      2.00000
    337       0.0176      2.00000
    338       0.0335      2.00000
    339       0.0688      2.00000
    340       0.0873      2.00000
    341       0.1040      2.00000
    342       0.1486      2.00000
    343       0.1518      2.00000
    344       0.1706      2.00000
    345       0.1815      2.00000
    346       0.2102      2.00000
    347       0.2244      2.00000
    348       0.2449      2.00000
    349       0.2635      2.00000
    350       0.2701      2.00000
    351       0.2851      2.00000
    352       0.2868      2.00000
    353       0.2918      2.00000
    354       0.3089      2.00000
    355       0.3609      2.00000
    356       0.3681      2.00000
    357       0.3844      2.00000
    358       0.4081      2.00000
    359       0.4211      2.00000
    360       0.4306      2.00000
    361       0.4464      2.00000
    362       0.4503      2.00000
    363       0.5174      2.00000
    364       0.5199      2.00000
    365       0.5589      2.00000
    366       0.6375      2.00000
    367       0.6404      2.00000
    368       0.7710      2.00000
    369       0.8260      2.00000
    370       0.9028      2.00000
    371       0.9195      2.00000
    372       0.9256      2.00000
    373       0.9790      2.00000
    374       1.0165      2.00000
    375       1.0184      2.00000
    376       1.0304      2.00000
    377       1.0586      2.00000
    378       1.0741      2.00000
    379       1.0835      2.00000
    380       1.0977      2.00000
    381       1.1084      2.00000
    382       1.1331      2.00000
    383       1.1439      2.00000
    384       1.1628      2.00000
    385       1.1748      2.00000
    386       1.1849      2.00000
    387       1.2031      2.00000
    388       1.2128      2.00000
    389       1.2396      2.00000
    390       1.2460      2.00000
    391       1.2698      2.00000
    392       1.2885      2.00000
    393       1.2981      2.00000
    394       1.3058      2.00000
    395       1.3141      2.00000
    396       1.3460      2.00000
    397       1.3631      2.00000
    398       1.4097      2.00000
    399       1.4291      2.00000
    400       1.4402      2.00000
    401       1.4478      2.00000
    402       1.4575      2.00000
    403       1.4623      2.00000
    404       1.4793      2.00000
    405       1.4862      2.00000
    406       1.4947      2.00000
    407       1.5080      2.00000
    408       1.5654      2.00000
    409       1.5681      2.00000
    410       1.5748      2.00000
    411       1.5835      2.00000
    412       1.5948      2.00000
    413       1.6088      2.00000
    414       1.6193      2.00000
    415       1.6478      2.00000
    416       1.6539      2.00000
    417       1.6824      2.00000
    418       1.7082      2.00000
    419       1.7234      2.00000
    420       1.7353      2.00000
    421       1.7547      2.00000
    422       1.7693      2.00000
    423       1.7755      2.00000
    424       1.8244      2.00000
    425       1.8279      2.00000
    426       1.8631      2.00000
    427       1.8980      2.00000
    428       1.9014      2.00000
    429       1.9199      2.00000
    430       1.9785      2.00000
    431       1.9809      2.00000
    432       1.9952      2.00000
    433       6.7207      0.00000
    434       7.4952      0.00000
    435       7.6946      0.00000
    436       8.0703      0.00000
    437       8.1403      0.00000
    438       8.1664      0.00000
    439       8.1734      0.00000
    440       8.3464      0.00000
    441       8.4158      0.00000
    442       8.4899      0.00000
    443       8.5239      0.00000
    444       8.5591      0.00000
    445       8.5766      0.00000
    446       8.5909      0.00000
    447       8.5995      0.00000
    448       8.6345      0.00000
    449       8.6720      0.00000
    450       8.6885      0.00000
    451       8.7087      0.00000
    452       8.7187      0.00000
    453       8.7439      0.00000
    454       8.7508      0.00000
    455       8.8384      0.00000
    456       8.8481      0.00000
    457       8.8954      0.00000
    458       8.9111      0.00000
    459       8.9266      0.00000
    460       8.9287      0.00000
    461       8.9322      0.00000
    462       8.9458      0.00000
    463       8.9681      0.00000
    464       8.9883      0.00000
    465       8.9952      0.00000
    466       9.0132      0.00000
    467       9.0272      0.00000
    468       9.0432      0.00000
    469       9.0561      0.00000
    470       9.1310      0.00000
    471       9.1546      0.00000
    472       9.1647      0.00000
    473       9.2031      0.00000
    474       9.2078      0.00000
    475       9.2166      0.00000
    476       9.2343      0.00000
    477       9.2465      0.00000
    478       9.2770      0.00000
    479       9.2845      0.00000
    480       9.2946      0.00000
    481       9.3026      0.00000
    482       9.3089      0.00000
    483       9.3159      0.00000
    484       9.3335      0.00000
    485       9.3488      0.00000
    486       9.3822      0.00000
    487       9.4145      0.00000
    488       9.4412      0.00000
    489       9.4497      0.00000
    490       9.4565      0.00000
    491       9.4651      0.00000
    492       9.4824      0.00000
    493       9.4859      0.00000
    494       9.5012      0.00000
    495       9.5072      0.00000
    496       9.5211      0.00000
    497       9.5300      0.00000
    498       9.5479      0.00000
    499       9.5803      0.00000
    500       9.5965      0.00000
    501       9.5997      0.00000
    502       9.6235      0.00000
    503       9.6364      0.00000
    504       9.6409      0.00000
    505       9.6534      0.00000
    506       9.6730      0.00000
    507       9.6850      0.00000
    508       9.6953      0.00000
    509       9.7075      0.00000
    510       9.7227      0.00000
    511       9.7397      0.00000
    512       9.7538      0.00000
    513       9.7642      0.00000
    514       9.7794      0.00000
    515       9.7868      0.00000
    516       9.8169      0.00000
    517       9.8283      0.00000
    518       9.8328      0.00000
    519       9.8512      0.00000
    520       9.8543      0.00000
    521       9.8851      0.00000
    522       9.8881      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2360      2.00000
      2     -36.2261      2.00000
      3     -36.2070      2.00000
      4     -36.1988      2.00000
      5     -36.1682      2.00000
      6     -36.1064      2.00000
      7     -36.0747      2.00000
      8     -36.0640      2.00000
      9     -36.0120      2.00000
     10     -35.9133      2.00000
     11     -35.8523      2.00000
     12     -35.8467      2.00000
     13     -35.8269      2.00000
     14     -35.8213      2.00000
     15     -35.7713      2.00000
     16     -35.7379      2.00000
     17     -35.7088      2.00000
     18     -35.6801      2.00000
     19     -35.6798      2.00000
     20     -35.6751      2.00000
     21     -35.6501      2.00000
     22     -35.5999      2.00000
     23     -35.5970      2.00000
     24     -35.5782      2.00000
     25     -35.5017      2.00000
     26     -35.4991      2.00000
     27     -35.4925      2.00000
     28     -35.4612      2.00000
     29     -35.4546      2.00000
     30     -35.4461      2.00000
     31     -19.4400      2.00000
     32     -18.6471      2.00000
     33     -18.5047      2.00000
     34     -18.4747      2.00000
     35     -18.3999      2.00000
     36     -18.3264      2.00000
     37     -18.3035      2.00000
     38     -18.2597      2.00000
     39     -18.2311      2.00000
     40     -18.1746      2.00000
     41     -18.1431      2.00000
     42     -18.0869      2.00000
     43     -18.0808      2.00000
     44     -18.0468      2.00000
     45     -18.0169      2.00000
     46     -18.0054      2.00000
     47     -17.9743      2.00000
     48     -17.9174      2.00000
     49     -17.8653      2.00000
     50     -17.6269      2.00000
     51     -17.5828      2.00000
     52     -17.5396      2.00000
     53     -17.4673      2.00000
     54     -17.4537      2.00000
     55     -17.4272      2.00000
     56     -17.3985      2.00000
     57     -17.3784      2.00000
     58     -17.3526      2.00000
     59     -17.3501      2.00000
     60     -17.3031      2.00000
     61     -17.3010      2.00000
     62     -17.2886      2.00000
     63     -17.2762      2.00000
     64     -17.2528      2.00000
     65     -17.2433      2.00000
     66     -17.2242      2.00000
     67     -17.2122      2.00000
     68     -17.1988      2.00000
     69     -17.1734      2.00000
     70     -17.1604      2.00000
     71     -17.1549      2.00000
     72     -17.1494      2.00000
     73     -17.1226      2.00000
     74     -17.1150      2.00000
     75     -17.1044      2.00000
     76     -17.0964      2.00000
     77     -17.0772      2.00000
     78     -17.0665      2.00000
     79     -17.0650      2.00000
     80     -17.0506      2.00000
     81     -17.0445      2.00000
     82     -17.0346      2.00000
     83     -17.0202      2.00000
     84     -17.0149      2.00000
     85     -16.9909      2.00000
     86     -16.9830      2.00000
     87     -16.9693      2.00000
     88     -16.9612      2.00000
     89     -16.9534      2.00000
     90     -16.9486      2.00000
     91     -16.9347      2.00000
     92     -16.9280      2.00000
     93     -16.9114      2.00000
     94     -16.9054      2.00000
     95     -16.8974      2.00000
     96     -16.8828      2.00000
     97     -16.8799      2.00000
     98     -16.8617      2.00000
     99     -16.8572      2.00000
    100     -16.8404      2.00000
    101     -16.8309      2.00000
    102     -16.8252      2.00000
    103     -16.8135      2.00000
    104     -16.8081      2.00000
    105     -16.7961      2.00000
    106     -16.7783      2.00000
    107     -16.7704      2.00000
    108     -16.7672      2.00000
    109     -16.7570      2.00000
    110     -16.7534      2.00000
    111     -16.7397      2.00000
    112     -16.7325      2.00000
    113     -16.7257      2.00000
    114     -16.7184      2.00000
    115     -16.7114      2.00000
    116     -16.7078      2.00000
    117     -16.7023      2.00000
    118     -16.6808      2.00000
    119     -16.6673      2.00000
    120     -16.6375      2.00000
    121     -16.6340      2.00000
    122     -16.6274      2.00000
    123     -16.6123      2.00000
    124     -16.6056      2.00000
    125     -16.5926      2.00000
    126     -16.5861      2.00000
    127     -16.5849      2.00000
    128     -16.5725      2.00000
    129     -16.5541      2.00000
    130     -16.5485      2.00000
    131     -16.5354      2.00000
    132     -16.5168      2.00000
    133     -16.4844      2.00000
    134     -16.4724      2.00000
    135     -16.4431      2.00000
    136     -16.4140      2.00000
    137     -16.3969      2.00000
    138     -16.3773      2.00000
    139     -16.3577      2.00000
    140     -15.7040      2.00000
    141     -15.6634      2.00000
    142     -15.6088      2.00000
    143     -15.5900      2.00000
    144     -15.5158      2.00000
    145     -15.5029      2.00000
    146     -15.4776      2.00000
    147     -15.4438      2.00000
    148     -15.4256      2.00000
    149     -15.4035      2.00000
    150     -15.3782      2.00000
    151     -15.3589      2.00000
    152     -15.3490      2.00000
    153     -15.3399      2.00000
    154     -15.3160      2.00000
    155     -15.3100      2.00000
    156     -15.3021      2.00000
    157     -15.2739      2.00000
    158     -15.2655      2.00000
    159     -15.2565      2.00000
    160     -15.2467      2.00000
    161     -15.2139      2.00000
    162     -15.2018      2.00000
    163     -15.1857      2.00000
    164     -15.1845      2.00000
    165     -15.1771      2.00000
    166     -15.1535      2.00000
    167     -15.1457      2.00000
    168     -15.1313      2.00000
    169     -15.1194      2.00000
    170     -15.0989      2.00000
    171     -15.0867      2.00000
    172     -15.0781      2.00000
    173     -15.0617      2.00000
    174     -15.0559      2.00000
    175     -15.0499      2.00000
    176     -15.0225      2.00000
    177     -15.0137      2.00000
    178     -14.9961      2.00000
    179     -14.9751      2.00000
    180     -14.9672      2.00000
    181     -14.9405      2.00000
    182     -14.9270      2.00000
    183     -14.9210      2.00000
    184     -14.8998      2.00000
    185     -14.8953      2.00000
    186     -14.8793      2.00000
    187     -14.8649      2.00000
    188     -14.8488      2.00000
    189     -14.8368      2.00000
    190     -14.8046      2.00000
    191     -14.7854      2.00000
    192     -14.7689      2.00000
    193     -14.7457      2.00000
    194     -14.7013      2.00000
    195     -14.6156      2.00000
    196     -14.5173      2.00000
    197     -14.4682      2.00000
    198     -14.4647      2.00000
    199      -7.4344      2.00000
    200      -5.3901      2.00000
    201      -5.2747      2.00000
    202      -5.1940      2.00000
    203      -5.1205      2.00000
    204      -5.0474      2.00000
    205      -5.0171      2.00000
    206      -4.9968      2.00000
    207      -4.9502      2.00000
    208      -4.9113      2.00000
    209      -4.8959      2.00000
    210      -4.8177      2.00000
    211      -4.7958      2.00000
    212      -4.7659      2.00000
    213      -4.7076      2.00000
    214      -4.6839      2.00000
    215      -4.6647      2.00000
    216      -4.6149      2.00000
    217      -4.5469      2.00000
    218      -3.7614      2.00000
    219      -3.4102      2.00000
    220      -3.3922      2.00000
    221      -3.2693      2.00000
    222      -3.2009      2.00000
    223      -3.1336      2.00000
    224      -3.1171      2.00000
    225      -3.0876      2.00000
    226      -3.0712      2.00000
    227      -3.0531      2.00000
    228      -3.0089      2.00000
    229      -2.9805      2.00000
    230      -2.9719      2.00000
    231      -2.9615      2.00000
    232      -2.9311      2.00000
    233      -2.9090      2.00000
    234      -2.8869      2.00000
    235      -2.8548      2.00000
    236      -2.8100      2.00000
    237      -2.7929      2.00000
    238      -2.7778      2.00000
    239      -2.7647      2.00000
    240      -2.7547      2.00000
    241      -2.7466      2.00000
    242      -2.7370      2.00000
    243      -2.7055      2.00000
    244      -2.6975      2.00000
    245      -2.6785      2.00000
    246      -2.6663      2.00000
    247      -2.6474      2.00000
    248      -2.6435      2.00000
    249      -2.6238      2.00000
    250      -2.5998      2.00000
    251      -2.5928      2.00000
    252      -2.5768      2.00000
    253      -2.5511      2.00000
    254      -2.5279      2.00000
    255      -2.5200      2.00000
    256      -2.5043      2.00000
    257      -2.4898      2.00000
    258      -2.4736      2.00000
    259      -2.4447      2.00000
    260      -2.3937      2.00000
    261      -2.3857      2.00000
    262      -2.3741      2.00000
    263      -2.3545      2.00000
    264      -2.3354      2.00000
    265      -2.2841      2.00000
    266      -2.2714      2.00000
    267      -2.2389      2.00000
    268      -2.2300      2.00000
    269      -2.2184      2.00000
    270      -2.1764      2.00000
    271      -2.1471      2.00000
    272      -2.1221      2.00000
    273      -2.1023      2.00000
    274      -2.0754      2.00000
    275      -2.0415      2.00000
    276      -1.9775      2.00000
    277      -1.9020      2.00000
    278      -1.6618      2.00000
    279      -1.1968      2.00000
    280      -1.1447      2.00000
    281      -1.0645      2.00000
    282      -1.0375      2.00000
    283      -0.9812      2.00000
    284      -0.9589      2.00000
    285      -0.9243      2.00000
    286      -0.8593      2.00000
    287      -0.8322      2.00000
    288      -0.8142      2.00000
    289      -0.8014      2.00000
    290      -0.7731      2.00000
    291      -0.7513      2.00000
    292      -0.7317      2.00000
    293      -0.7171      2.00000
    294      -0.7054      2.00000
    295      -0.6918      2.00000
    296      -0.6643      2.00000
    297      -0.6560      2.00000
    298      -0.6318      2.00000
    299      -0.6144      2.00000
    300      -0.6011      2.00000
    301      -0.5948      2.00000
    302      -0.5684      2.00000
    303      -0.5439      2.00000
    304      -0.5373      2.00000
    305      -0.4931      2.00000
    306      -0.4884      2.00000
    307      -0.4734      2.00000
    308      -0.4544      2.00000
    309      -0.4271      2.00000
    310      -0.4176      2.00000
    311      -0.3991      2.00000
    312      -0.3771      2.00000
    313      -0.3619      2.00000
    314      -0.3543      2.00000
    315      -0.3397      2.00000
    316      -0.3351      2.00000
    317      -0.3097      2.00000
    318      -0.3020      2.00000
    319      -0.2952      2.00000
    320      -0.2848      2.00000
    321      -0.2637      2.00000
    322      -0.2387      2.00000
    323      -0.2308      2.00000
    324      -0.2219      2.00000
    325      -0.2134      2.00000
    326      -0.1891      2.00000
    327      -0.1738      2.00000
    328      -0.1492      2.00000
    329      -0.1384      2.00000
    330      -0.1261      2.00000
    331      -0.1174      2.00000
    332      -0.1065      2.00000
    333      -0.0673      2.00000
    334      -0.0616      2.00000
    335      -0.0376      2.00000
    336      -0.0027      2.00000
    337       0.0143      2.00000
    338       0.0147      2.00000
    339       0.0356      2.00000
    340       0.0506      2.00000
    341       0.0656      2.00000
    342       0.0888      2.00000
    343       0.1001      2.00000
    344       0.1258      2.00000
    345       0.1623      2.00000
    346       0.1774      2.00000
    347       0.2043      2.00000
    348       0.2161      2.00000
    349       0.2313      2.00000
    350       0.2446      2.00000
    351       0.2530      2.00000
    352       0.2822      2.00000
    353       0.3042      2.00000
    354       0.3267      2.00000
    355       0.3375      2.00000
    356       0.3727      2.00000
    357       0.4144      2.00000
    358       0.4171      2.00000
    359       0.4518      2.00000
    360       0.4655      2.00000
    361       0.4879      2.00000
    362       0.5182      2.00000
    363       0.5435      2.00000
    364       0.5720      2.00000
    365       0.6304      2.00000
    366       0.6761      2.00000
    367       0.6912      2.00000
    368       0.7102      2.00000
    369       0.7595      2.00000
    370       0.8136      2.00000
    371       0.8891      2.00000
    372       0.9278      2.00000
    373       0.9605      2.00000
    374       0.9945      2.00000
    375       1.0037      2.00000
    376       1.0456      2.00000
    377       1.0671      2.00000
    378       1.0946      2.00000
    379       1.1109      2.00000
    380       1.1220      2.00000
    381       1.1459      2.00000
    382       1.1534      2.00000
    383       1.1772      2.00000
    384       1.1928      2.00000
    385       1.2196      2.00000
    386       1.2267      2.00000
    387       1.2335      2.00000
    388       1.2498      2.00000
    389       1.2628      2.00000
    390       1.2766      2.00000
    391       1.3011      2.00000
    392       1.3111      2.00000
    393       1.3205      2.00000
    394       1.3246      2.00000
    395       1.3345      2.00000
    396       1.3506      2.00000
    397       1.3775      2.00000
    398       1.3893      2.00000
    399       1.4046      2.00000
    400       1.4135      2.00000
    401       1.4335      2.00000
    402       1.4517      2.00000
    403       1.4645      2.00000
    404       1.4743      2.00000
    405       1.4800      2.00000
    406       1.4921      2.00000
    407       1.5093      2.00000
    408       1.5274      2.00000
    409       1.5406      2.00000
    410       1.5492      2.00000
    411       1.5607      2.00000
    412       1.5713      2.00000
    413       1.5857      2.00000
    414       1.6021      2.00000
    415       1.6062      2.00000
    416       1.6248      2.00000
    417       1.6520      2.00000
    418       1.6796      2.00000
    419       1.7047      2.00000
    420       1.7161      2.00000
    421       1.7221      2.00000
    422       1.7387      2.00000
    423       1.7562      2.00000
    424       1.7688      2.00000
    425       1.7803      2.00000
    426       1.8006      2.00000
    427       1.8284      2.00000
    428       1.8820      2.00000
    429       1.9206      2.00000
    430       1.9456      2.00000
    431       1.9931      2.00000
    432       2.0300      2.00000
    433       7.0640      0.00000
    434       7.8601      0.00000
    435       7.9485      0.00000
    436       8.0485      0.00000
    437       8.1076      0.00000
    438       8.1882      0.00000
    439       8.2306      0.00000
    440       8.3117      0.00000
    441       8.3907      0.00000
    442       8.4583      0.00000
    443       8.4782      0.00000
    444       8.4993      0.00000
    445       8.5342      0.00000
    446       8.5683      0.00000
    447       8.6042      0.00000
    448       8.6122      0.00000
    449       8.6458      0.00000
    450       8.6890      0.00000
    451       8.7218      0.00000
    452       8.7378      0.00000
    453       8.7615      0.00000
    454       8.7936      0.00000
    455       8.8161      0.00000
    456       8.8240      0.00000
    457       8.8643      0.00000
    458       8.8804      0.00000
    459       8.8956      0.00000
    460       8.9111      0.00000
    461       8.9579      0.00000
    462       8.9708      0.00000
    463       9.0080      0.00000
    464       9.0126      0.00000
    465       9.0220      0.00000
    466       9.0318      0.00000
    467       9.0915      0.00000
    468       9.1045      0.00000
    469       9.1221      0.00000
    470       9.1342      0.00000
    471       9.1482      0.00000
    472       9.1643      0.00000
    473       9.1655      0.00000
    474       9.1979      0.00000
    475       9.2054      0.00000
    476       9.2252      0.00000
    477       9.2355      0.00000
    478       9.2541      0.00000
    479       9.2759      0.00000
    480       9.2848      0.00000
    481       9.2988      0.00000
    482       9.3095      0.00000
    483       9.3224      0.00000
    484       9.3429      0.00000
    485       9.3502      0.00000
    486       9.3577      0.00000
    487       9.3794      0.00000
    488       9.3880      0.00000
    489       9.4038      0.00000
    490       9.4144      0.00000
    491       9.4207      0.00000
    492       9.4494      0.00000
    493       9.4524      0.00000
    494       9.4600      0.00000
    495       9.4758      0.00000
    496       9.5110      0.00000
    497       9.5253      0.00000
    498       9.5303      0.00000
    499       9.5466      0.00000
    500       9.5578      0.00000
    501       9.5722      0.00000
    502       9.5813      0.00000
    503       9.6012      0.00000
    504       9.6079      0.00000
    505       9.6147      0.00000
    506       9.6289      0.00000
    507       9.6447      0.00000
    508       9.6653      0.00000
    509       9.6720      0.00000
    510       9.6844      0.00000
    511       9.7137      0.00000
    512       9.7236      0.00000
    513       9.7309      0.00000
    514       9.7613      0.00000
    515       9.7623      0.00000
    516       9.7639      0.00000
    517       9.7880      0.00000
    518       9.8085      0.00000
    519       9.8300      0.00000
    520       9.8403      0.00000
    521       9.8504      0.00000
    522       9.8985      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2360      2.00000
      2     -36.2261      2.00000
      3     -36.2070      2.00000
      4     -36.1988      2.00000
      5     -36.1682      2.00000
      6     -36.1064      2.00000
      7     -36.0747      2.00000
      8     -36.0640      2.00000
      9     -36.0120      2.00000
     10     -35.9133      2.00000
     11     -35.8523      2.00000
     12     -35.8467      2.00000
     13     -35.8268      2.00000
     14     -35.8213      2.00000
     15     -35.7713      2.00000
     16     -35.7379      2.00000
     17     -35.7088      2.00000
     18     -35.6801      2.00000
     19     -35.6798      2.00000
     20     -35.6751      2.00000
     21     -35.6501      2.00000
     22     -35.5999      2.00000
     23     -35.5970      2.00000
     24     -35.5782      2.00000
     25     -35.5017      2.00000
     26     -35.4991      2.00000
     27     -35.4925      2.00000
     28     -35.4612      2.00000
     29     -35.4546      2.00000
     30     -35.4461      2.00000
     31     -19.4394      2.00000
     32     -18.6434      2.00000
     33     -18.5320      2.00000
     34     -18.4526      2.00000
     35     -18.3842      2.00000
     36     -18.3518      2.00000
     37     -18.3113      2.00000
     38     -18.2518      2.00000
     39     -18.2140      2.00000
     40     -18.1818      2.00000
     41     -18.1518      2.00000
     42     -18.0873      2.00000
     43     -18.0698      2.00000
     44     -18.0431      2.00000
     45     -18.0148      2.00000
     46     -18.0063      2.00000
     47     -17.9780      2.00000
     48     -17.9282      2.00000
     49     -17.8602      2.00000
     50     -17.6154      2.00000
     51     -17.5887      2.00000
     52     -17.5332      2.00000
     53     -17.4639      2.00000
     54     -17.4458      2.00000
     55     -17.4275      2.00000
     56     -17.4104      2.00000
     57     -17.3765      2.00000
     58     -17.3599      2.00000
     59     -17.3370      2.00000
     60     -17.3130      2.00000
     61     -17.3022      2.00000
     62     -17.2893      2.00000
     63     -17.2760      2.00000
     64     -17.2456      2.00000
     65     -17.2386      2.00000
     66     -17.2228      2.00000
     67     -17.2104      2.00000
     68     -17.2020      2.00000
     69     -17.1810      2.00000
     70     -17.1731      2.00000
     71     -17.1520      2.00000
     72     -17.1420      2.00000
     73     -17.1189      2.00000
     74     -17.1145      2.00000
     75     -17.1056      2.00000
     76     -17.1011      2.00000
     77     -17.0817      2.00000
     78     -17.0671      2.00000
     79     -17.0575      2.00000
     80     -17.0520      2.00000
     81     -17.0477      2.00000
     82     -17.0288      2.00000
     83     -17.0169      2.00000
     84     -17.0087      2.00000
     85     -17.0020      2.00000
     86     -16.9993      2.00000
     87     -16.9756      2.00000
     88     -16.9712      2.00000
     89     -16.9592      2.00000
     90     -16.9513      2.00000
     91     -16.9335      2.00000
     92     -16.9251      2.00000
     93     -16.9103      2.00000
     94     -16.9049      2.00000
     95     -16.8884      2.00000
     96     -16.8771      2.00000
     97     -16.8666      2.00000
     98     -16.8581      2.00000
     99     -16.8530      2.00000
    100     -16.8401      2.00000
    101     -16.8341      2.00000
    102     -16.8177      2.00000
    103     -16.8140      2.00000
    104     -16.8046      2.00000
    105     -16.7964      2.00000
    106     -16.7869      2.00000
    107     -16.7751      2.00000
    108     -16.7709      2.00000
    109     -16.7669      2.00000
    110     -16.7511      2.00000
    111     -16.7434      2.00000
    112     -16.7420      2.00000
    113     -16.7217      2.00000
    114     -16.7155      2.00000
    115     -16.7104      2.00000
    116     -16.7073      2.00000
    117     -16.6979      2.00000
    118     -16.6827      2.00000
    119     -16.6627      2.00000
    120     -16.6388      2.00000
    121     -16.6300      2.00000
    122     -16.6284      2.00000
    123     -16.6139      2.00000
    124     -16.6033      2.00000
    125     -16.5917      2.00000
    126     -16.5877      2.00000
    127     -16.5840      2.00000
    128     -16.5695      2.00000
    129     -16.5533      2.00000
    130     -16.5485      2.00000
    131     -16.5347      2.00000
    132     -16.5127      2.00000
    133     -16.4910      2.00000
    134     -16.4716      2.00000
    135     -16.4437      2.00000
    136     -16.4114      2.00000
    137     -16.3987      2.00000
    138     -16.3804      2.00000
    139     -16.3548      2.00000
    140     -15.6897      2.00000
    141     -15.6650      2.00000
    142     -15.6089      2.00000
    143     -15.5807      2.00000
    144     -15.5191      2.00000
    145     -15.5019      2.00000
    146     -15.4768      2.00000
    147     -15.4515      2.00000
    148     -15.4280      2.00000
    149     -15.4144      2.00000
    150     -15.3825      2.00000
    151     -15.3560      2.00000
    152     -15.3540      2.00000
    153     -15.3378      2.00000
    154     -15.3251      2.00000
    155     -15.3101      2.00000
    156     -15.2971      2.00000
    157     -15.2730      2.00000
    158     -15.2638      2.00000
    159     -15.2606      2.00000
    160     -15.2388      2.00000
    161     -15.2112      2.00000
    162     -15.2019      2.00000
    163     -15.1901      2.00000
    164     -15.1871      2.00000
    165     -15.1718      2.00000
    166     -15.1457      2.00000
    167     -15.1420      2.00000
    168     -15.1356      2.00000
    169     -15.1159      2.00000
    170     -15.1041      2.00000
    171     -15.0994      2.00000
    172     -15.0773      2.00000
    173     -15.0583      2.00000
    174     -15.0545      2.00000
    175     -15.0500      2.00000
    176     -15.0138      2.00000
    177     -15.0069      2.00000
    178     -14.9960      2.00000
    179     -14.9785      2.00000
    180     -14.9605      2.00000
    181     -14.9486      2.00000
    182     -14.9312      2.00000
    183     -14.9200      2.00000
    184     -14.9013      2.00000
    185     -14.8976      2.00000
    186     -14.8788      2.00000
    187     -14.8630      2.00000
    188     -14.8482      2.00000
    189     -14.8402      2.00000
    190     -14.8016      2.00000
    191     -14.7804      2.00000
    192     -14.7737      2.00000
    193     -14.7455      2.00000
    194     -14.7014      2.00000
    195     -14.6160      2.00000
    196     -14.5169      2.00000
    197     -14.4683      2.00000
    198     -14.4655      2.00000
    199      -7.4341      2.00000
    200      -5.3669      2.00000
    201      -5.2724      2.00000
    202      -5.2284      2.00000
    203      -5.1213      2.00000
    204      -5.0424      2.00000
    205      -5.0262      2.00000
    206      -4.9958      2.00000
    207      -4.9332      2.00000
    208      -4.9182      2.00000
    209      -4.8985      2.00000
    210      -4.8089      2.00000
    211      -4.7990      2.00000
    212      -4.7635      2.00000
    213      -4.7064      2.00000
    214      -4.6839      2.00000
    215      -4.6658      2.00000
    216      -4.6177      2.00000
    217      -4.5469      2.00000
    218      -3.6913      2.00000
    219      -3.4915      2.00000
    220      -3.3718      2.00000
    221      -3.2573      2.00000
    222      -3.2270      2.00000
    223      -3.1371      2.00000
    224      -3.1122      2.00000
    225      -3.0984      2.00000
    226      -3.0642      2.00000
    227      -3.0436      2.00000
    228      -3.0041      2.00000
    229      -2.9897      2.00000
    230      -2.9738      2.00000
    231      -2.9662      2.00000
    232      -2.9563      2.00000
    233      -2.9082      2.00000
    234      -2.8844      2.00000
    235      -2.8691      2.00000
    236      -2.8163      2.00000
    237      -2.7857      2.00000
    238      -2.7827      2.00000
    239      -2.7508      2.00000
    240      -2.7399      2.00000
    241      -2.7387      2.00000
    242      -2.7245      2.00000
    243      -2.7083      2.00000
    244      -2.6954      2.00000
    245      -2.6875      2.00000
    246      -2.6745      2.00000
    247      -2.6554      2.00000
    248      -2.6353      2.00000
    249      -2.6203      2.00000
    250      -2.6190      2.00000
    251      -2.5961      2.00000
    252      -2.5674      2.00000
    253      -2.5500      2.00000
    254      -2.5327      2.00000
    255      -2.5220      2.00000
    256      -2.4974      2.00000
    257      -2.4856      2.00000
    258      -2.4722      2.00000
    259      -2.4466      2.00000
    260      -2.4064      2.00000
    261      -2.3874      2.00000
    262      -2.3746      2.00000
    263      -2.3486      2.00000
    264      -2.3314      2.00000
    265      -2.2957      2.00000
    266      -2.2726      2.00000
    267      -2.2333      2.00000
    268      -2.2252      2.00000
    269      -2.2040      2.00000
    270      -2.1810      2.00000
    271      -2.1467      2.00000
    272      -2.1264      2.00000
    273      -2.1045      2.00000
    274      -2.0709      2.00000
    275      -2.0262      2.00000
    276      -1.9779      2.00000
    277      -1.8937      2.00000
    278      -1.6613      2.00000
    279      -1.2008      2.00000
    280      -1.1384      2.00000
    281      -1.0650      2.00000
    282      -1.0360      2.00000
    283      -0.9725      2.00000
    284      -0.9463      2.00000
    285      -0.9284      2.00000
    286      -0.8789      2.00000
    287      -0.8428      2.00000
    288      -0.8177      2.00000
    289      -0.8006      2.00000
    290      -0.7737      2.00000
    291      -0.7517      2.00000
    292      -0.7262      2.00000
    293      -0.7173      2.00000
    294      -0.6919      2.00000
    295      -0.6786      2.00000
    296      -0.6583      2.00000
    297      -0.6453      2.00000
    298      -0.6362      2.00000
    299      -0.6182      2.00000
    300      -0.6064      2.00000
    301      -0.5864      2.00000
    302      -0.5610      2.00000
    303      -0.5462      2.00000
    304      -0.5339      2.00000
    305      -0.5179      2.00000
    306      -0.4833      2.00000
    307      -0.4723      2.00000
    308      -0.4578      2.00000
    309      -0.4361      2.00000
    310      -0.4335      2.00000
    311      -0.4071      2.00000
    312      -0.3905      2.00000
    313      -0.3610      2.00000
    314      -0.3490      2.00000
    315      -0.3415      2.00000
    316      -0.3205      2.00000
    317      -0.3190      2.00000
    318      -0.3071      2.00000
    319      -0.2874      2.00000
    320      -0.2713      2.00000
    321      -0.2685      2.00000
    322      -0.2334      2.00000
    323      -0.2252      2.00000
    324      -0.2199      2.00000
    325      -0.2127      2.00000
    326      -0.2001      2.00000
    327      -0.1748      2.00000
    328      -0.1576      2.00000
    329      -0.1375      2.00000
    330      -0.1255      2.00000
    331      -0.1139      2.00000
    332      -0.0947      2.00000
    333      -0.0692      2.00000
    334      -0.0522      2.00000
    335      -0.0197      2.00000
    336      -0.0121      2.00000
    337       0.0031      2.00000
    338       0.0113      2.00000
    339       0.0295      2.00000
    340       0.0538      2.00000
    341       0.0632      2.00000
    342       0.0803      2.00000
    343       0.1052      2.00000
    344       0.1321      2.00000
    345       0.1720      2.00000
    346       0.1736      2.00000
    347       0.1854      2.00000
    348       0.2188      2.00000
    349       0.2246      2.00000
    350       0.2502      2.00000
    351       0.2518      2.00000
    352       0.2831      2.00000
    353       0.3049      2.00000
    354       0.3222      2.00000
    355       0.3366      2.00000
    356       0.3777      2.00000
    357       0.4050      2.00000
    358       0.4194      2.00000
    359       0.4461      2.00000
    360       0.4691      2.00000
    361       0.4820      2.00000
    362       0.5129      2.00000
    363       0.5454      2.00000
    364       0.5727      2.00000
    365       0.6290      2.00000
    366       0.6713      2.00000
    367       0.6894      2.00000
    368       0.7149      2.00000
    369       0.7587      2.00000
    370       0.8117      2.00000
    371       0.9040      2.00000
    372       0.9330      2.00000
    373       0.9727      2.00000
    374       0.9966      2.00000
    375       1.0267      2.00000
    376       1.0664      2.00000
    377       1.0684      2.00000
    378       1.0811      2.00000
    379       1.1089      2.00000
    380       1.1211      2.00000
    381       1.1319      2.00000
    382       1.1427      2.00000
    383       1.1723      2.00000
    384       1.2058      2.00000
    385       1.2141      2.00000
    386       1.2230      2.00000
    387       1.2277      2.00000
    388       1.2432      2.00000
    389       1.2679      2.00000
    390       1.2695      2.00000
    391       1.2882      2.00000
    392       1.3025      2.00000
    393       1.3154      2.00000
    394       1.3385      2.00000
    395       1.3522      2.00000
    396       1.3541      2.00000
    397       1.3779      2.00000
    398       1.4018      2.00000
    399       1.4112      2.00000
    400       1.4140      2.00000
    401       1.4352      2.00000
    402       1.4491      2.00000
    403       1.4516      2.00000
    404       1.4710      2.00000
    405       1.4811      2.00000
    406       1.4932      2.00000
    407       1.5035      2.00000
    408       1.5123      2.00000
    409       1.5226      2.00000
    410       1.5475      2.00000
    411       1.5594      2.00000
    412       1.5807      2.00000
    413       1.6008      2.00000
    414       1.6039      2.00000
    415       1.6184      2.00000
    416       1.6281      2.00000
    417       1.6662      2.00000
    418       1.6813      2.00000
    419       1.7007      2.00000
    420       1.7146      2.00000
    421       1.7214      2.00000
    422       1.7338      2.00000
    423       1.7489      2.00000
    424       1.7702      2.00000
    425       1.7891      2.00000
    426       1.7994      2.00000
    427       1.8251      2.00000
    428       1.8811      2.00000
    429       1.9214      2.00000
    430       1.9463      2.00000
    431       1.9922      2.00000
    432       2.0291      2.00000
    433       7.0599      0.00000
    434       7.8220      0.00000
    435       7.9352      0.00000
    436       8.0597      0.00000
    437       8.1127      0.00000
    438       8.2112      0.00000
    439       8.2385      0.00000
    440       8.3045      0.00000
    441       8.4042      0.00000
    442       8.4336      0.00000
    443       8.4771      0.00000
    444       8.4881      0.00000
    445       8.5359      0.00000
    446       8.5745      0.00000
    447       8.6231      0.00000
    448       8.6386      0.00000
    449       8.6620      0.00000
    450       8.6931      0.00000
    451       8.7253      0.00000
    452       8.7541      0.00000
    453       8.7745      0.00000
    454       8.7885      0.00000
    455       8.8092      0.00000
    456       8.8305      0.00000
    457       8.8746      0.00000
    458       8.8857      0.00000
    459       8.9061      0.00000
    460       8.9300      0.00000
    461       8.9428      0.00000
    462       8.9524      0.00000
    463       8.9940      0.00000
    464       9.0148      0.00000
    465       9.0255      0.00000
    466       9.0368      0.00000
    467       9.0674      0.00000
    468       9.1055      0.00000
    469       9.1134      0.00000
    470       9.1306      0.00000
    471       9.1542      0.00000
    472       9.1642      0.00000
    473       9.1715      0.00000
    474       9.1874      0.00000
    475       9.2024      0.00000
    476       9.2211      0.00000
    477       9.2302      0.00000
    478       9.2418      0.00000
    479       9.2724      0.00000
    480       9.2812      0.00000
    481       9.2943      0.00000
    482       9.3041      0.00000
    483       9.3160      0.00000
    484       9.3341      0.00000
    485       9.3517      0.00000
    486       9.3671      0.00000
    487       9.3701      0.00000
    488       9.3790      0.00000
    489       9.4057      0.00000
    490       9.4265      0.00000
    491       9.4342      0.00000
    492       9.4518      0.00000
    493       9.4525      0.00000
    494       9.4780      0.00000
    495       9.4943      0.00000
    496       9.5096      0.00000
    497       9.5103      0.00000
    498       9.5385      0.00000
    499       9.5463      0.00000
    500       9.5581      0.00000
    501       9.5672      0.00000
    502       9.5829      0.00000
    503       9.5950      0.00000
    504       9.6001      0.00000
    505       9.6134      0.00000
    506       9.6252      0.00000
    507       9.6512      0.00000
    508       9.6626      0.00000
    509       9.6672      0.00000
    510       9.6818      0.00000
    511       9.7014      0.00000
    512       9.7160      0.00000
    513       9.7299      0.00000
    514       9.7414      0.00000
    515       9.7513      0.00000
    516       9.7637      0.00000
    517       9.8118      0.00000
    518       9.8190      0.00000
    519       9.8376      0.00000
    520       9.8548      0.00000
    521       9.8718      0.00000
    522       9.8841      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2360      2.00000
      2     -36.2261      2.00000
      3     -36.2070      2.00000
      4     -36.1988      2.00000
      5     -36.1682      2.00000
      6     -36.1064      2.00000
      7     -36.0747      2.00000
      8     -36.0640      2.00000
      9     -36.0120      2.00000
     10     -35.9133      2.00000
     11     -35.8523      2.00000
     12     -35.8467      2.00000
     13     -35.8268      2.00000
     14     -35.8213      2.00000
     15     -35.7713      2.00000
     16     -35.7379      2.00000
     17     -35.7088      2.00000
     18     -35.6801      2.00000
     19     -35.6798      2.00000
     20     -35.6751      2.00000
     21     -35.6501      2.00000
     22     -35.5999      2.00000
     23     -35.5970      2.00000
     24     -35.5782      2.00000
     25     -35.5017      2.00000
     26     -35.4991      2.00000
     27     -35.4925      2.00000
     28     -35.4612      2.00000
     29     -35.4546      2.00000
     30     -35.4461      2.00000
     31     -19.4385      2.00000
     32     -18.6386      2.00000
     33     -18.5361      2.00000
     34     -18.4540      2.00000
     35     -18.4046      2.00000
     36     -18.3254      2.00000
     37     -18.2997      2.00000
     38     -18.2641      2.00000
     39     -18.2224      2.00000
     40     -18.1825      2.00000
     41     -18.1551      2.00000
     42     -18.0865      2.00000
     43     -18.0573      2.00000
     44     -18.0482      2.00000
     45     -18.0210      2.00000
     46     -18.0095      2.00000
     47     -17.9806      2.00000
     48     -17.9236      2.00000
     49     -17.8605      2.00000
     50     -17.6306      2.00000
     51     -17.5895      2.00000
     52     -17.4738      2.00000
     53     -17.4712      2.00000
     54     -17.4504      2.00000
     55     -17.4296      2.00000
     56     -17.4123      2.00000
     57     -17.3800      2.00000
     58     -17.3598      2.00000
     59     -17.3468      2.00000
     60     -17.3299      2.00000
     61     -17.3160      2.00000
     62     -17.2847      2.00000
     63     -17.2567      2.00000
     64     -17.2546      2.00000
     65     -17.2368      2.00000
     66     -17.2230      2.00000
     67     -17.2118      2.00000
     68     -17.1976      2.00000
     69     -17.1843      2.00000
     70     -17.1650      2.00000
     71     -17.1518      2.00000
     72     -17.1466      2.00000
     73     -17.1386      2.00000
     74     -17.1140      2.00000
     75     -17.1033      2.00000
     76     -17.0898      2.00000
     77     -17.0778      2.00000
     78     -17.0659      2.00000
     79     -17.0603      2.00000
     80     -17.0543      2.00000
     81     -17.0365      2.00000
     82     -17.0276      2.00000
     83     -17.0236      2.00000
     84     -16.9967      2.00000
     85     -16.9950      2.00000
     86     -16.9871      2.00000
     87     -16.9752      2.00000
     88     -16.9648      2.00000
     89     -16.9576      2.00000
     90     -16.9453      2.00000
     91     -16.9357      2.00000
     92     -16.9315      2.00000
     93     -16.9275      2.00000
     94     -16.9176      2.00000
     95     -16.8919      2.00000
     96     -16.8828      2.00000
     97     -16.8708      2.00000
     98     -16.8577      2.00000
     99     -16.8505      2.00000
    100     -16.8452      2.00000
    101     -16.8364      2.00000
    102     -16.8290      2.00000
    103     -16.8054      2.00000
    104     -16.7975      2.00000
    105     -16.7943      2.00000
    106     -16.7832      2.00000
    107     -16.7706      2.00000
    108     -16.7688      2.00000
    109     -16.7660      2.00000
    110     -16.7515      2.00000
    111     -16.7463      2.00000
    112     -16.7366      2.00000
    113     -16.7239      2.00000
    114     -16.7178      2.00000
    115     -16.7118      2.00000
    116     -16.7061      2.00000
    117     -16.6939      2.00000
    118     -16.6792      2.00000
    119     -16.6663      2.00000
    120     -16.6397      2.00000
    121     -16.6310      2.00000
    122     -16.6292      2.00000
    123     -16.6130      2.00000
    124     -16.6065      2.00000
    125     -16.5944      2.00000
    126     -16.5850      2.00000
    127     -16.5842      2.00000
    128     -16.5722      2.00000
    129     -16.5540      2.00000
    130     -16.5476      2.00000
    131     -16.5348      2.00000
    132     -16.5172      2.00000
    133     -16.4877      2.00000
    134     -16.4681      2.00000
    135     -16.4425      2.00000
    136     -16.4120      2.00000
    137     -16.3995      2.00000
    138     -16.3783      2.00000
    139     -16.3568      2.00000
    140     -15.7048      2.00000
    141     -15.6541      2.00000
    142     -15.6170      2.00000
    143     -15.5618      2.00000
    144     -15.5152      2.00000
    145     -15.4914      2.00000
    146     -15.4713      2.00000
    147     -15.4552      2.00000
    148     -15.4520      2.00000
    149     -15.4094      2.00000
    150     -15.3840      2.00000
    151     -15.3618      2.00000
    152     -15.3443      2.00000
    153     -15.3270      2.00000
    154     -15.3228      2.00000
    155     -15.3108      2.00000
    156     -15.3002      2.00000
    157     -15.2768      2.00000
    158     -15.2645      2.00000
    159     -15.2576      2.00000
    160     -15.2420      2.00000
    161     -15.2240      2.00000
    162     -15.2056      2.00000
    163     -15.1896      2.00000
    164     -15.1773      2.00000
    165     -15.1741      2.00000
    166     -15.1492      2.00000
    167     -15.1387      2.00000
    168     -15.1371      2.00000
    169     -15.1127      2.00000
    170     -15.0994      2.00000
    171     -15.0945      2.00000
    172     -15.0839      2.00000
    173     -15.0639      2.00000
    174     -15.0535      2.00000
    175     -15.0510      2.00000
    176     -15.0131      2.00000
    177     -15.0102      2.00000
    178     -15.0016      2.00000
    179     -14.9751      2.00000
    180     -14.9619      2.00000
    181     -14.9432      2.00000
    182     -14.9307      2.00000
    183     -14.9167      2.00000
    184     -14.8975      2.00000
    185     -14.8938      2.00000
    186     -14.8854      2.00000
    187     -14.8621      2.00000
    188     -14.8484      2.00000
    189     -14.8377      2.00000
    190     -14.8061      2.00000
    191     -14.7823      2.00000
    192     -14.7708      2.00000
    193     -14.7461      2.00000
    194     -14.7017      2.00000
    195     -14.6153      2.00000
    196     -14.5169      2.00000
    197     -14.4705      2.00000
    198     -14.4684      2.00000
    199      -7.4341      2.00000
    200      -5.3788      2.00000
    201      -5.2858      2.00000
    202      -5.1900      2.00000
    203      -5.1227      2.00000
    204      -5.0437      2.00000
    205      -5.0115      2.00000
    206      -5.0055      2.00000
    207      -4.9419      2.00000
    208      -4.9177      2.00000
    209      -4.8960      2.00000
    210      -4.8116      2.00000
    211      -4.7913      2.00000
    212      -4.7726      2.00000
    213      -4.7073      2.00000
    214      -4.6868      2.00000
    215      -4.6642      2.00000
    216      -4.6126      2.00000
    217      -4.5473      2.00000
    218      -3.6732      2.00000
    219      -3.4991      2.00000
    220      -3.3652      2.00000
    221      -3.2614      2.00000
    222      -3.2105      2.00000
    223      -3.1336      2.00000
    224      -3.1242      2.00000
    225      -3.0760      2.00000
    226      -3.0529      2.00000
    227      -3.0379      2.00000
    228      -3.0044      2.00000
    229      -2.9741      2.00000
    230      -2.9677      2.00000
    231      -2.9607      2.00000
    232      -2.9444      2.00000
    233      -2.9342      2.00000
    234      -2.8810      2.00000
    235      -2.8579      2.00000
    236      -2.8450      2.00000
    237      -2.8017      2.00000
    238      -2.7927      2.00000
    239      -2.7595      2.00000
    240      -2.7522      2.00000
    241      -2.7368      2.00000
    242      -2.7323      2.00000
    243      -2.7164      2.00000
    244      -2.7090      2.00000
    245      -2.6769      2.00000
    246      -2.6693      2.00000
    247      -2.6521      2.00000
    248      -2.6353      2.00000
    249      -2.6236      2.00000
    250      -2.6106      2.00000
    251      -2.5941      2.00000
    252      -2.5737      2.00000
    253      -2.5447      2.00000
    254      -2.5405      2.00000
    255      -2.5227      2.00000
    256      -2.5064      2.00000
    257      -2.4850      2.00000
    258      -2.4487      2.00000
    259      -2.4426      2.00000
    260      -2.4052      2.00000
    261      -2.3908      2.00000
    262      -2.3826      2.00000
    263      -2.3565      2.00000
    264      -2.3313      2.00000
    265      -2.2935      2.00000
    266      -2.2719      2.00000
    267      -2.2439      2.00000
    268      -2.2348      2.00000
    269      -2.2166      2.00000
    270      -2.1776      2.00000
    271      -2.1462      2.00000
    272      -2.1258      2.00000
    273      -2.0994      2.00000
    274      -2.0785      2.00000
    275      -2.0461      2.00000
    276      -1.9821      2.00000
    277      -1.8997      2.00000
    278      -1.6625      2.00000
    279      -1.2132      2.00000
    280      -1.1201      2.00000
    281      -1.0404      2.00000
    282      -1.0347      2.00000
    283      -0.9848      2.00000
    284      -0.9591      2.00000
    285      -0.9230      2.00000
    286      -0.8694      2.00000
    287      -0.8391      2.00000
    288      -0.8151      2.00000
    289      -0.7819      2.00000
    290      -0.7760      2.00000
    291      -0.7601      2.00000
    292      -0.7228      2.00000
    293      -0.7208      2.00000
    294      -0.7027      2.00000
    295      -0.6971      2.00000
    296      -0.6818      2.00000
    297      -0.6553      2.00000
    298      -0.6248      2.00000
    299      -0.6181      2.00000
    300      -0.6105      2.00000
    301      -0.5946      2.00000
    302      -0.5700      2.00000
    303      -0.5481      2.00000
    304      -0.5270      2.00000
    305      -0.5062      2.00000
    306      -0.4901      2.00000
    307      -0.4623      2.00000
    308      -0.4501      2.00000
    309      -0.4330      2.00000
    310      -0.4237      2.00000
    311      -0.3891      2.00000
    312      -0.3762      2.00000
    313      -0.3609      2.00000
    314      -0.3511      2.00000
    315      -0.3487      2.00000
    316      -0.3133      2.00000
    317      -0.3064      2.00000
    318      -0.3031      2.00000
    319      -0.2891      2.00000
    320      -0.2836      2.00000
    321      -0.2669      2.00000
    322      -0.2381      2.00000
    323      -0.2291      2.00000
    324      -0.2162      2.00000
    325      -0.2056      2.00000
    326      -0.1873      2.00000
    327      -0.1781      2.00000
    328      -0.1547      2.00000
    329      -0.1366      2.00000
    330      -0.1332      2.00000
    331      -0.1153      2.00000
    332      -0.1029      2.00000
    333      -0.0893      2.00000
    334      -0.0650      2.00000
    335      -0.0271      2.00000
    336      -0.0111      2.00000
    337       0.0043      2.00000
    338       0.0173      2.00000
    339       0.0526      2.00000
    340       0.0592      2.00000
    341       0.0694      2.00000
    342       0.0890      2.00000
    343       0.1054      2.00000
    344       0.1268      2.00000
    345       0.1572      2.00000
    346       0.1873      2.00000
    347       0.2059      2.00000
    348       0.2126      2.00000
    349       0.2256      2.00000
    350       0.2477      2.00000
    351       0.2577      2.00000
    352       0.2838      2.00000
    353       0.3002      2.00000
    354       0.3319      2.00000
    355       0.3375      2.00000
    356       0.3783      2.00000
    357       0.4033      2.00000
    358       0.4147      2.00000
    359       0.4428      2.00000
    360       0.4710      2.00000
    361       0.4889      2.00000
    362       0.5195      2.00000
    363       0.5411      2.00000
    364       0.5689      2.00000
    365       0.6298      2.00000
    366       0.6715      2.00000
    367       0.6933      2.00000
    368       0.7147      2.00000
    369       0.7339      2.00000
    370       0.8765      2.00000
    371       0.9031      2.00000
    372       0.9195      2.00000
    373       0.9651      2.00000
    374       1.0091      2.00000
    375       1.0136      2.00000
    376       1.0375      2.00000
    377       1.0721      2.00000
    378       1.0788      2.00000
    379       1.0991      2.00000
    380       1.1224      2.00000
    381       1.1444      2.00000
    382       1.1547      2.00000
    383       1.1852      2.00000
    384       1.1926      2.00000
    385       1.2085      2.00000
    386       1.2183      2.00000
    387       1.2389      2.00000
    388       1.2452      2.00000
    389       1.2706      2.00000
    390       1.2800      2.00000
    391       1.2891      2.00000
    392       1.3143      2.00000
    393       1.3199      2.00000
    394       1.3276      2.00000
    395       1.3557      2.00000
    396       1.3695      2.00000
    397       1.3915      2.00000
    398       1.4018      2.00000
    399       1.4031      2.00000
    400       1.4201      2.00000
    401       1.4252      2.00000
    402       1.4350      2.00000
    403       1.4534      2.00000
    404       1.4615      2.00000
    405       1.4796      2.00000
    406       1.4812      2.00000
    407       1.4894      2.00000
    408       1.5114      2.00000
    409       1.5278      2.00000
    410       1.5577      2.00000
    411       1.5657      2.00000
    412       1.5731      2.00000
    413       1.5908      2.00000
    414       1.5995      2.00000
    415       1.6114      2.00000
    416       1.6193      2.00000
    417       1.6580      2.00000
    418       1.6815      2.00000
    419       1.7000      2.00000
    420       1.7125      2.00000
    421       1.7266      2.00000
    422       1.7331      2.00000
    423       1.7532      2.00000
    424       1.7678      2.00000
    425       1.7944      2.00000
    426       1.7977      2.00000
    427       1.8267      2.00000
    428       1.8818      2.00000
    429       1.9218      2.00000
    430       1.9482      2.00000
    431       1.9915      2.00000
    432       2.0285      2.00000
    433       7.0170      0.00000
    434       7.8601      0.00000
    435       7.9306      0.00000
    436       8.0461      0.00000
    437       8.0994      0.00000
    438       8.1737      0.00000
    439       8.2601      0.00000
    440       8.3435      0.00000
    441       8.4056      0.00000
    442       8.4805      0.00000
    443       8.4921      0.00000
    444       8.5072      0.00000
    445       8.5361      0.00000
    446       8.5705      0.00000
    447       8.6071      0.00000
    448       8.6258      0.00000
    449       8.6427      0.00000
    450       8.6655      0.00000
    451       8.6863      0.00000
    452       8.7303      0.00000
    453       8.7567      0.00000
    454       8.7964      0.00000
    455       8.8276      0.00000
    456       8.8410      0.00000
    457       8.8628      0.00000
    458       8.8797      0.00000
    459       8.9016      0.00000
    460       8.9318      0.00000
    461       8.9557      0.00000
    462       8.9790      0.00000
    463       8.9963      0.00000
    464       9.0070      0.00000
    465       9.0236      0.00000
    466       9.0436      0.00000
    467       9.0748      0.00000
    468       9.1051      0.00000
    469       9.1157      0.00000
    470       9.1253      0.00000
    471       9.1454      0.00000
    472       9.1593      0.00000
    473       9.1671      0.00000
    474       9.1996      0.00000
    475       9.2086      0.00000
    476       9.2196      0.00000
    477       9.2369      0.00000
    478       9.2509      0.00000
    479       9.2611      0.00000
    480       9.2705      0.00000
    481       9.2877      0.00000
    482       9.2925      0.00000
    483       9.3163      0.00000
    484       9.3346      0.00000
    485       9.3506      0.00000
    486       9.3589      0.00000
    487       9.3699      0.00000
    488       9.3847      0.00000
    489       9.3956      0.00000
    490       9.4197      0.00000
    491       9.4287      0.00000
    492       9.4461      0.00000
    493       9.4689      0.00000
    494       9.4790      0.00000
    495       9.4910      0.00000
    496       9.4951      0.00000
    497       9.5149      0.00000
    498       9.5409      0.00000
    499       9.5449      0.00000
    500       9.5652      0.00000
    501       9.5755      0.00000
    502       9.5875      0.00000
    503       9.5988      0.00000
    504       9.6114      0.00000
    505       9.6188      0.00000
    506       9.6293      0.00000
    507       9.6508      0.00000
    508       9.6600      0.00000
    509       9.6817      0.00000
    510       9.7010      0.00000
    511       9.7148      0.00000
    512       9.7189      0.00000
    513       9.7262      0.00000
    514       9.7534      0.00000
    515       9.7548      0.00000
    516       9.7803      0.00000
    517       9.7932      0.00000
    518       9.8151      0.00000
    519       9.8344      0.00000
    520       9.8561      0.00000
    521       9.8620      0.00000
    522       9.8757      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.025   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.025  -8.590  -0.053  -0.034  10.335   0.071
 -0.043   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.037  10.232  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.247   0.166  -0.037   0.109   0.073
  0.522   0.137  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.036  -0.044   0.263  -0.036  -0.031
  0.247   0.232  -0.036   2.376   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.262  -0.031   0.080   0.307
 -0.037  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16913.08224-16803.65533-15830.45807    40.55204   -14.19532   -42.38503
  Hartree  5577.99335  5619.37707  6112.31151    14.74721     3.38838   -17.24869
  E(xc)   -4053.63457 -4053.11425 -4048.84739     0.18753    -0.20522    -0.08296
  Local   -1940.60550 -2069.51776 -3488.42267   -43.76950    -0.50833    53.28409
  n-local -2183.80570 -2182.85756 -2199.25319     1.41447     0.69330    -0.65878
  augment  1164.20014  1162.64791  1165.78297    -0.96414     0.63602     0.50384
  Kinetic 15136.53358 15111.91971 15074.58269   -16.32473     9.50435     5.97543
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49747   -51.29673   -50.40067    -4.15713    -0.68684    -0.61209
  in kB     -47.42436   -50.16169   -49.28545    -4.06514    -0.67164    -0.59855
  external pressure =      -48.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.402E+01 0.964E+02   -.113E+03 0.545E+01 -.123E+03   0.177E+02 -.948E+01 0.266E+02   0.752E-04 -.242E-04 0.316E-03
   0.105E+03 -.543E+00 0.108E+03   -.125E+03 0.796E+01 -.135E+03   0.205E+02 -.742E+01 0.264E+02   -.450E-03 0.670E-04 -.323E-03
   0.106E+03 0.779E+00 0.914E+02   -.124E+03 0.908E+01 -.117E+03   0.176E+02 -.984E+01 0.255E+02   0.228E-03 -.582E-04 -.267E-03
   -.904E+02 -.771E+00 -.989E+02   0.107E+03 -.106E+02 0.126E+03   -.162E+02 0.113E+02 -.268E+02   0.180E-03 0.290E-05 0.385E-03
   -.106E+03 -.635E+01 -.104E+03   0.125E+03 -.288E+01 0.131E+03   -.185E+02 0.924E+01 -.275E+02   -.594E-03 -.500E-04 -.123E-02
   -.887E+02 -.205E+01 -.105E+03   0.105E+03 -.858E+01 0.133E+03   -.166E+02 0.106E+02 -.276E+02   0.429E-04 -.454E-04 0.488E-03
   -.501E+02 0.790E+02 0.964E+02   0.510E+02 -.989E+02 -.123E+03   -.912E+00 0.199E+02 0.266E+02   -.196E-04 0.616E-04 0.321E-03
   -.609E+02 0.861E+02 0.107E+03   0.651E+02 -.107E+03 -.134E+03   -.418E+01 0.211E+02 0.268E+02   0.132E-03 -.428E-03 -.248E-03
   -.561E+02 0.902E+02 0.868E+02   0.567E+02 -.111E+03 -.112E+03   -.633E+00 0.203E+02 0.251E+02   -.875E-04 0.937E-04 -.362E-03
   0.463E+02 -.740E+02 -.919E+02   -.446E+02 0.935E+02 0.118E+03   -.165E+01 -.195E+02 -.265E+02   -.625E-04 0.938E-04 0.343E-03
   0.655E+02 -.841E+02 -.104E+03   -.676E+02 0.104E+03 0.131E+03   0.216E+01 -.203E+02 -.274E+02   0.219E-03 -.397E-03 -.119E-02
   0.450E+02 -.758E+02 -.105E+03   -.443E+02 0.956E+02 0.132E+03   -.748E+00 -.198E+02 -.274E+02   0.233E-04 0.613E-04 0.506E-03
   -.420E+02 -.821E+02 0.967E+02   0.588E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.454E-04 -.336E-04 0.309E-03
   -.460E+02 -.866E+02 0.106E+03   0.639E+02 0.972E+02 -.133E+03   -.179E+02 -.107E+02 0.273E+02   0.218E-03 0.464E-03 -.149E-03
   -.469E+02 -.894E+02 0.959E+02   0.640E+02 0.994E+02 -.122E+03   -.171E+02 -.101E+02 0.259E+02   -.117E-03 -.577E-04 -.296E-03
   0.402E+02 0.760E+02 -.104E+03   -.573E+02 -.833E+02 0.132E+03   0.171E+02 0.728E+01 -.274E+02   -.432E-04 -.395E-04 0.312E-03
   0.466E+02 0.882E+02 -.962E+02   -.640E+02 -.980E+02 0.124E+03   0.174E+02 0.967E+01 -.274E+02   0.324E-03 0.584E-03 -.130E-02
   0.414E+02 0.770E+02 -.106E+03   -.588E+02 -.861E+02 0.134E+03   0.174E+02 0.903E+01 -.278E+02   -.635E-04 -.242E-04 0.468E-03
   -.916E+02 -.622E+01 0.978E+02   0.109E+03 -.267E+01 -.125E+03   -.174E+02 0.889E+01 0.272E+02   -.187E-05 0.194E-04 0.548E-03
   -.920E+02 -.680E+01 0.108E+03   0.108E+03 -.377E+01 -.137E+03   -.158E+02 0.105E+02 0.290E+02   -.832E-04 -.644E-04 -.129E-02
   -.930E+02 -.283E+01 0.971E+02   0.110E+03 -.671E+01 -.123E+03   -.172E+02 0.955E+01 0.263E+02   -.140E-03 -.933E-06 0.101E-02
   0.851E+02 -.101E+01 -.106E+03   -.101E+03 0.117E+02 0.133E+03   0.161E+02 -.107E+02 -.273E+02   -.635E-04 0.139E-04 0.420E-03
   0.904E+02 -.955E+01 -.857E+02   -.105E+03 0.208E+02 0.113E+03   0.148E+02 -.113E+02 -.271E+02   -.284E-03 -.282E-05 -.113E-02
   0.854E+02 0.330E+01 -.107E+03   -.102E+03 0.706E+01 0.135E+03   0.164E+02 -.104E+02 -.282E+02   0.113E-03 0.391E-04 0.953E-03
   0.537E+02 -.791E+02 0.973E+02   -.543E+02 0.992E+02 -.124E+03   0.614E+00 -.201E+02 0.271E+02   -.189E-04 -.125E-04 0.504E-03
   0.573E+02 -.748E+02 0.105E+03   -.561E+02 0.942E+02 -.134E+03   -.128E+01 -.193E+02 0.284E+02   -.600E-04 -.385E-04 -.141E-02
   0.505E+02 -.794E+02 0.974E+02   -.506E+02 0.990E+02 -.124E+03   0.115E+00 -.196E+02 0.265E+02   0.607E-04 -.121E-03 0.105E-02
   -.436E+02 0.750E+02 -.105E+03   0.422E+02 -.944E+02 0.133E+03   0.144E+01 0.194E+02 -.273E+02   0.104E-04 -.944E-04 0.448E-03
   -.428E+02 0.811E+02 -.803E+02   0.401E+02 -.999E+02 0.106E+03   0.266E+01 0.189E+02 -.262E+02   0.162E-03 -.245E-03 -.109E-02
   -.458E+02 0.749E+02 -.106E+03   0.448E+02 -.946E+02 0.135E+03   0.102E+01 0.197E+02 -.283E+02   -.820E-04 0.744E-04 0.870E-03
   0.411E+02 0.857E+02 0.973E+02   -.578E+02 -.978E+02 -.124E+03   0.167E+02 0.121E+02 0.268E+02   0.127E-04 0.835E-05 0.512E-03
   0.470E+02 0.835E+02 0.104E+03   -.643E+02 -.937E+02 -.131E+03   0.172E+02 0.100E+02 0.264E+02   0.237E-03 0.617E-03 -.147E-02
   0.449E+02 0.828E+02 0.948E+02   -.619E+02 -.929E+02 -.121E+03   0.170E+02 0.101E+02 0.261E+02   0.108E-03 0.121E-03 0.985E-03
   -.444E+02 -.752E+02 -.105E+03   0.621E+02 0.841E+02 0.132E+03   -.177E+02 -.894E+01 -.270E+02   0.653E-04 0.611E-04 0.435E-03
   -.506E+02 -.578E+02 -.890E+02   0.674E+02 0.654E+02 0.114E+03   -.168E+02 -.764E+01 -.256E+02   0.541E-04 0.372E-03 -.108E-02
   -.425E+02 -.788E+02 -.105E+03   0.602E+02 0.881E+02 0.133E+03   -.176E+02 -.935E+01 -.281E+02   -.359E-04 -.131E-03 0.101E-02
   -.653E+02 -.235E+02 -.510E+01   0.911E+02 0.426E+02 0.538E+01   -.257E+02 -.191E+02 -.269E+00   -.201E-04 -.111E-04 0.235E-03
   -.694E+02 -.245E+02 0.600E+01   0.949E+02 0.445E+02 -.534E+01   -.255E+02 -.200E+02 -.633E+00   -.147E-03 -.181E-03 -.775E-03
   -.636E+02 -.234E+02 -.574E+01   0.894E+02 0.424E+02 0.632E+01   -.258E+02 -.190E+02 -.568E+00   -.192E-05 0.106E-03 0.439E-03
   0.643E+02 0.242E+02 -.292E+00   -.902E+02 -.431E+02 0.360E-01   0.260E+02 0.189E+02 0.261E+00   -.884E-06 0.423E-04 0.539E-03
   0.714E+02 0.245E+02 0.814E+01   -.963E+02 -.449E+02 -.894E+01   0.250E+02 0.204E+02 0.804E+00   -.324E-03 -.597E-04 -.147E-02
   0.633E+02 0.240E+02 -.170E+01   -.890E+02 -.432E+02 0.172E+01   0.257E+02 0.192E+02 -.158E-01   -.321E-05 -.140E-04 0.779E-03
   0.521E+02 -.414E+02 -.491E+01   -.815E+02 0.542E+02 0.497E+01   0.294E+02 -.128E+02 -.527E-01   0.356E-04 0.128E-04 0.250E-03
   0.569E+02 -.330E+02 0.560E+01   -.867E+02 0.457E+02 -.569E+01   0.298E+02 -.127E+02 0.102E+00   0.318E-03 -.218E-04 -.684E-03
   0.508E+02 -.454E+02 -.408E+01   -.801E+02 0.582E+02 0.470E+01   0.293E+02 -.128E+02 -.623E+00   -.355E-04 -.193E-04 0.429E-03
   -.523E+02 0.484E+02 -.182E+01   0.814E+02 -.612E+02 0.157E+01   -.291E+02 0.127E+02 0.251E+00   -.365E-05 0.376E-05 0.537E-03
   -.546E+02 0.316E+02 0.913E+01   0.855E+02 -.425E+02 -.978E+01   -.308E+02 0.109E+02 0.656E+00   0.327E-03 0.145E-03 -.141E-02
   -.528E+02 0.433E+02 -.216E+01   0.822E+02 -.560E+02 0.211E+01   -.295E+02 0.127E+02 0.644E-01   0.238E-04 0.167E-04 0.747E-03
   0.112E+02 0.660E+02 -.694E+00   -.753E+01 -.978E+02 0.399E+00   -.371E+01 0.318E+02 0.304E+00   -.569E-05 0.272E-04 0.231E-03
   -.538E+01 0.644E+02 0.138E+02   0.105E+02 -.961E+02 -.139E+02   -.506E+01 0.318E+02 0.149E+00   -.158E-03 0.225E-03 -.671E-03
   0.112E+02 0.676E+02 -.402E+01   -.753E+01 -.993E+02 0.426E+01   -.370E+01 0.318E+02 -.247E+00   0.621E-04 -.983E-05 0.398E-03
   -.915E+01 -.693E+02 -.979E+01   0.564E+01 0.101E+03 0.103E+02   0.352E+01 -.319E+02 -.546E+00   0.520E-04 -.275E-04 0.524E-03
   -.198E+01 -.663E+02 0.274E+01   -.363E+01 0.978E+02 -.272E+01   0.566E+01 -.316E+02 -.481E-01   -.551E-04 0.177E-03 -.137E-02
   -.103E+02 -.668E+02 -.409E+01   0.649E+01 0.987E+02 0.440E+01   0.380E+01 -.319E+02 -.305E+00   -.341E-04 -.474E-05 0.752E-03
   -.859E+02 0.127E+02 0.321E-01   0.114E+03 0.212E+01 -.104E+01   -.285E+02 -.148E+02 0.103E+01   -.513E-06 -.120E-04 0.156E-03
   -.850E+02 0.592E+01 0.308E+02   0.113E+03 0.923E+01 -.344E+02   -.281E+02 -.152E+02 0.360E+01   -.236E-03 -.414E-04 -.399E-03
   -.867E+02 0.120E+02 -.858E+00   0.115E+03 0.289E+01 0.117E+00   -.285E+02 -.149E+02 0.746E+00   -.328E-04 -.248E-04 0.347E-03
   0.848E+02 -.162E+02 -.150E+01   -.113E+03 0.149E+01 0.586E+00   0.285E+02 0.147E+02 0.943E+00   -.177E-04 -.490E-05 0.413E-03
   0.646E+02 0.328E+01 -.103E+02   -.905E+02 -.199E+02 0.123E+02   0.260E+02 0.166E+02 -.210E+01   -.245E-03 -.530E-04 -.118E-02
   0.857E+02 -.138E+02 -.570E-02   -.114E+03 -.956E+00 -.515E+00   0.284E+02 0.148E+02 0.539E+00   0.677E-05 -.125E-04 0.648E-03
   0.325E+02 -.802E+02 0.151E+01   -.595E+02 0.974E+02 -.267E+01   0.270E+02 -.172E+02 0.117E+01   0.771E-05 -.215E-05 0.151E-03
   0.386E+02 -.735E+02 0.159E+02   -.660E+02 0.904E+02 -.184E+02   0.274E+02 -.168E+02 0.250E+01   0.622E-04 -.237E-03 -.363E-03
   0.328E+02 -.818E+02 0.168E+01   -.599E+02 0.992E+02 -.275E+01   0.271E+02 -.173E+02 0.109E+01   0.421E-04 -.825E-04 0.309E-03
   -.333E+02 0.848E+02 -.844E+00   0.605E+02 -.102E+03 -.736E-01   -.272E+02 0.176E+02 0.947E+00   0.419E-04 -.609E-04 0.402E-03
   -.454E+02 0.589E+02 -.248E+01   0.730E+02 -.731E+02 0.412E+01   -.277E+02 0.142E+02 -.167E+01   -.654E-05 -.144E-03 -.123E-02
   -.310E+02 0.811E+02 -.295E+01   0.581E+02 -.983E+02 0.276E+01   -.270E+02 0.172E+02 0.207E+00   0.210E-04 0.241E-04 0.659E-03
   0.551E+02 0.679E+02 -.463E+01   -.566E+02 -.100E+03 0.423E+01   0.148E+01 0.321E+02 0.418E+00   0.325E-05 0.160E-04 0.140E-03
   0.602E+02 0.742E+02 0.306E+01   -.621E+02 -.107E+03 -.280E+01   0.178E+01 0.323E+02 -.271E+00   0.269E-03 0.522E-03 -.452E-03
   0.541E+02 0.681E+02 -.207E+01   -.555E+02 -.100E+03 0.193E+01   0.146E+01 0.321E+02 0.164E+00   0.353E-04 0.934E-04 0.379E-03
   -.535E+02 -.666E+02 0.921E+01   0.549E+02 0.985E+02 -.117E+02   -.140E+01 -.319E+02 0.250E+01   0.396E-04 0.139E-03 0.417E-03
   -.402E+02 -.573E+02 0.103E+02   0.397E+02 0.887E+02 -.109E+02   0.393E+00 -.315E+02 0.587E+00   0.301E-03 0.890E-03 -.115E-02
   -.547E+02 -.680E+02 0.131E+01   0.561E+02 0.100E+03 -.215E+01   -.139E+01 -.320E+02 0.862E+00   -.755E-05 0.200E-04 0.646E-03
   -.192E+00 0.261E+00 0.269E+02   0.222E+00 -.308E-01 -.597E+02   -.293E-01 -.230E+00 0.329E+02   -.594E-05 -.936E-05 0.273E-03
   -.316E+02 -.684E+02 0.141E+02   0.425E+02 0.947E+02 -.282E+02   -.109E+02 -.263E+02 0.138E+02   -.327E-03 -.425E-03 0.350E-04
   0.295E+00 0.822E+00 0.399E+02   -.480E+00 -.866E+00 -.726E+02   0.187E+00 0.496E-01 0.327E+02   -.160E-04 -.362E-04 0.675E-03
   0.691E+00 -.107E+01 0.190E+02   -.564E+00 0.203E+01 -.517E+02   -.131E+00 -.976E+00 0.328E+02   -.320E-04 -.810E-05 0.585E-03
   0.129E+02 0.271E+02 -.359E+01   -.315E+02 -.617E+02 -.618E+01   0.187E+02 0.346E+02 0.969E+01   -.241E-03 -.355E-03 -.167E-02
   -.400E-01 0.438E+00 0.306E+02   -.966E-02 -.415E+00 -.634E+02   0.495E-01 -.237E-01 0.329E+02   0.118E-05 -.825E-05 0.756E-03
   0.105E+03 0.449E+02 -.379E+01   -.104E+03 -.458E+02 0.379E+01   -.193E+01 0.823E+00 -.515E-02   0.247E-05 -.631E-04 0.489E-03
   0.109E+03 0.643E+02 0.954E+01   -.106E+03 -.641E+02 -.977E+01   -.261E+01 -.390E+00 0.259E+00   -.953E-04 -.645E-03 -.141E-02
   0.109E+03 0.504E+02 0.126E+02   -.107E+03 -.511E+02 -.118E+02   -.191E+01 0.720E+00 -.741E+00   0.264E-03 0.225E-03 0.101E-02
   -.109E+03 -.478E+02 -.851E+01   0.107E+03 0.486E+02 0.808E+01   0.198E+01 -.800E+00 0.431E+00   0.424E-04 0.213E-03 0.115E-02
   -.112E+03 -.556E+02 0.413E+01   0.109E+03 0.546E+02 -.366E+01   0.277E+01 0.982E+00 -.424E+00   -.991E-04 -.605E-03 -.239E-02
   -.109E+03 -.488E+02 0.730E+01   0.107E+03 0.496E+02 -.684E+01   0.198E+01 -.757E+00 -.478E+00   -.198E-05 -.811E-04 0.135E-02
   -.953E+02 0.700E+02 -.208E+01   0.950E+02 -.679E+02 0.208E+01   0.322E+00 -.213E+01 -.974E-02   0.270E-04 -.850E-05 0.509E-03
   -.893E+02 0.481E+02 0.170E+02   0.893E+02 -.464E+02 -.175E+02   -.879E-01 -.172E+01 0.477E+00   0.349E-03 0.299E-03 -.153E-02
   -.958E+02 0.712E+02 0.122E+02   0.956E+02 -.692E+02 -.115E+02   0.166E+00 -.203E+01 -.701E+00   -.372E-03 -.459E-05 0.685E-03
   0.899E+02 -.760E+02 -.950E+01   -.897E+02 0.738E+02 0.906E+01   -.181E+00 0.213E+01 0.431E+00   -.225E-03 0.640E-05 0.105E-02
   0.133E+03 -.763E+02 0.792E+01   -.129E+03 0.738E+02 -.756E+01   -.369E+01 0.250E+01 -.332E+00   0.517E-03 0.170E-03 -.216E-02
   0.954E+02 -.693E+02 0.578E+01   -.951E+02 0.672E+02 -.532E+01   -.310E+00 0.208E+01 -.471E+00   0.643E-04 0.160E-04 0.136E-02
   -.111E+02 -.118E+03 -.106E+01   0.952E+01 0.117E+03 0.111E+01   0.162E+01 0.135E+01 -.609E-01   -.327E-04 0.283E-04 0.489E-03
   0.188E+02 -.104E+03 0.140E+02   -.195E+02 0.103E+03 -.146E+02   0.643E+00 0.125E+01 0.492E+00   -.595E-03 0.489E-04 -.122E-02
   -.999E+01 -.118E+03 0.133E+02   0.836E+01 0.117E+03 -.126E+02   0.162E+01 0.121E+01 -.682E+00   0.131E-03 -.251E-03 0.722E-03
   0.138E+02 0.115E+03 -.158E+02   -.120E+02 -.113E+03 0.152E+02   -.175E+01 -.127E+01 0.635E+00   0.382E-04 -.242E-03 0.103E-02
   -.251E+02 0.134E+03 0.839E+01   0.244E+02 -.130E+03 -.821E+01   0.559E+00 -.388E+01 -.154E+00   -.857E-03 0.105E-03 -.223E-02
   0.124E+02 0.118E+03 0.601E+01   -.108E+02 -.117E+03 -.553E+01   -.164E+01 -.131E+01 -.489E+00   -.218E-04 0.315E-04 0.144E-02
   0.274E+00 0.232E+01 -.606E+02   0.310E-01 -.241E+01 0.602E+02   -.302E+00 0.716E-01 0.492E+00   0.118E-03 -.420E-04 -.500E-04
   -.712E+01 0.452E+01 -.464E+02   0.690E+01 -.454E+01 0.470E+02   0.229E+00 -.964E-02 -.599E+00   0.150E-03 0.112E-03 -.152E-02
   0.133E+01 0.128E+01 -.555E+02   -.128E+01 -.126E+01 0.558E+02   -.487E-01 -.240E-01 -.304E+00   -.137E-06 0.142E-04 0.543E-03
   0.233E+01 0.148E+02 0.406E+02   -.226E+01 -.145E+02 -.413E+02   -.903E-01 -.264E+00 0.699E+00   -.346E-04 0.750E-04 0.238E-04
   0.105E+01 -.369E+01 0.603E+02   -.127E+01 0.368E+01 -.596E+02   0.213E+00 0.657E-02 -.710E+00   0.101E-03 -.621E-04 -.148E-02
   -.333E+00 -.942E-01 0.489E+02   0.360E+00 0.918E-01 -.489E+02   -.265E-01 0.376E-02 -.150E-01   -.766E-05 0.612E-05 0.553E-03
   0.478E+01 0.158E+01 -.665E+02   -.465E+01 -.157E+01 0.663E+02   -.129E+00 -.134E-01 0.207E+00   0.215E-04 -.190E-04 0.724E-03
   0.616E+01 -.128E+02 -.405E+02   -.639E+01 0.126E+02 0.402E+02   0.207E+00 0.208E+00 0.318E+00   0.118E-03 0.117E-03 -.135E-02
   0.581E+00 0.191E+01 -.429E+02   -.574E+00 -.189E+01 0.438E+02   -.423E-02 -.219E-01 -.898E+00   -.476E-04 -.229E-04 0.161E-02
   -.566E+01 0.195E+01 0.400E+02   0.564E+01 -.197E+01 -.404E+02   0.220E-01 0.180E-01 0.471E+00   0.179E-04 0.259E-04 0.859E-03
   -.129E+02 0.215E+02 0.543E+02   0.128E+02 -.213E+02 -.551E+02   0.664E-01 -.248E+00 0.843E+00   0.252E-03 -.106E-03 -.132E-02
   -.142E+01 -.218E+01 0.608E+02   0.137E+01 0.217E+01 -.602E+02   0.428E-01 0.132E-01 -.611E+00   0.238E-04 0.923E-05 0.166E-02
   0.102E+02 0.409E+02 -.147E+01   -.112E+02 -.401E+02 0.161E+01   0.101E+01 -.777E+00 -.223E+00   0.200E-05 -.105E-05 0.223E-03
   0.739E+01 0.289E+02 0.144E+02   -.847E+01 -.283E+02 -.144E+02   0.116E+01 -.504E+00 0.583E-01   -.515E-03 0.171E-03 -.462E-03
   0.936E+01 0.410E+02 -.260E+01   -.103E+02 -.402E+02 0.326E+01   0.103E+01 -.823E+00 -.661E+00   0.597E-04 0.430E-04 0.329E-03
   -.775E+01 -.438E+02 -.226E+01   0.880E+01 0.430E+02 0.225E+01   -.104E+01 0.859E+00 -.474E-01   -.163E-05 0.458E-05 0.366E-03
   -.195E+02 -.439E+02 -.140E+01   0.213E+02 0.428E+02 0.116E+01   -.193E+01 0.127E+01 0.530E+00   -.637E-03 0.196E-03 -.954E-03
   -.947E+01 -.420E+02 -.307E+00   0.105E+02 0.412E+02 0.685E+00   -.103E+01 0.771E+00 -.465E+00   -.281E-04 -.219E-07 0.611E-03
   -.408E+02 -.130E+02 -.111E+01   0.406E+02 0.117E+02 0.124E+01   0.191E+00 0.132E+01 -.214E+00   0.468E-05 -.441E-05 0.233E-03
   -.385E+02 -.796E+01 0.108E+02   0.384E+02 0.684E+01 -.111E+02   0.546E-01 0.122E+01 0.419E+00   0.166E-03 -.378E-03 -.446E-03
   -.406E+02 -.125E+02 -.260E+01   0.403E+02 0.113E+02 0.331E+01   0.245E+00 0.130E+01 -.717E+00   0.745E-05 0.155E-04 0.214E-03
   0.429E+02 0.140E+02 0.740E+00   -.426E+02 -.128E+02 -.731E+00   -.284E+00 -.122E+01 -.811E-01   0.345E-04 -.332E-04 0.320E-03
   0.495E+02 0.723E+01 0.807E+00   -.494E+02 -.523E+01 -.864E+00   -.717E-01 -.208E+01 0.289E+00   -.315E-04 -.481E-03 -.104E-02
   0.414E+02 0.123E+02 -.987E+00   -.413E+02 -.110E+02 0.132E+01   -.147E+00 -.128E+01 -.420E+00   0.125E-04 -.241E-04 0.635E-03
   0.317E+02 -.280E+02 -.289E+01   -.305E+02 0.285E+02 0.303E+01   -.118E+01 -.491E+00 -.227E+00   0.106E-04 0.180E-04 0.219E-03
   0.271E+02 -.225E+02 0.437E+01   -.265E+02 0.229E+02 -.513E+01   -.565E+00 -.299E+00 0.104E+01   0.392E-03 0.549E-03 -.301E-03
   0.312E+02 -.311E+02 -.152E+01   -.299E+02 0.315E+02 0.207E+01   -.132E+01 -.463E+00 -.542E+00   -.191E-04 -.184E-04 0.388E-03
   -.307E+02 0.301E+02 -.103E+01   0.294E+02 -.307E+02 0.931E+00   0.122E+01 0.529E+00 0.894E-01   0.280E-04 0.976E-04 0.362E-03
   -.239E+02 0.272E+02 0.764E+01   0.230E+02 -.284E+02 -.708E+01   0.763E+00 0.111E+01 -.449E+00   0.608E-03 0.100E-02 -.120E-02
   -.318E+02 0.294E+02 -.959E+00   0.306E+02 -.299E+02 0.141E+01   0.121E+01 0.499E+00 -.541E+00   0.352E-04 0.265E-04 0.592E-03
   0.610E+00 0.116E+01 -.778E+02   -.663E+00 -.139E+01 0.856E+02   0.394E-01 0.208E+00 -.780E+01   -.783E-05 -.319E-05 0.394E-04
   -.968E+01 -.157E+02 -.726E+02   0.111E+02 0.183E+02 0.803E+02   -.133E+01 -.229E+01 -.774E+01   -.361E-04 -.631E-04 -.296E-03
   -.138E+00 0.169E-01 -.755E+02   0.150E+00 -.186E-01 0.833E+02   -.120E-01 -.371E-03 -.783E+01   -.168E-06 -.191E-05 0.865E-04
   0.484E-01 0.497E+00 -.754E+02   -.614E-01 -.548E+00 0.831E+02   0.108E-01 0.482E-01 -.783E+01   -.270E-05 -.248E-05 0.925E-04
   -.184E+02 -.319E+02 0.522E+02   0.207E+02 0.366E+02 -.581E+02   -.237E+01 -.466E+01 0.578E+01   -.589E-04 -.124E-03 -.221E-03
   -.211E+00 0.277E+00 -.748E+02   0.240E+00 -.297E+00 0.825E+02   -.250E-01 0.267E-01 -.780E+01   -.163E-08 -.376E-05 0.199E-03
   0.163E+02 0.332E+02 -.376E+02   -.187E+02 -.389E+02 0.414E+02   0.244E+01 0.602E+01 -.374E+01   -.917E-04 -.253E-03 -.244E-04
 -----------------------------------------------------------------------------------------------
   -.164E+01 -.736E+01 -.116E+03   0.355E-13 -.234E-12 -.483E-12   0.164E+01 0.737E+01 0.116E+03   -.514E-03 0.157E-02 -.544E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84444      0.70521      0.42424         0.018482     -0.004582      0.039969
      2.65642      0.62271      7.41439         0.033310     -0.009932     -0.035202
      2.82668      0.68525     14.23860        -0.002794      0.011452     -0.025194
      1.88150      7.55012      6.39616         0.032285     -0.005778      0.019194
      1.99601      7.57606     13.27247         0.067604      0.009369     -0.073918
      1.88622      7.55820     20.20648         0.026237     -0.007978      0.049054
      7.57481      2.12522      0.43607        -0.006001      0.017903      0.040256
      7.70670      2.06222      7.42364        -0.005438     -0.006568     -0.076379
      7.53481      2.10882     14.26155        -0.031552     -0.002074      0.004093
     -2.63513      6.12114      6.35862        -0.025355      0.035999      0.033682
     -2.84051      6.20563     13.24932        -0.025928      0.026674     -0.073253
     -2.70310      6.13995     20.19544        -0.009737      0.026186      0.048710
      3.95552      5.47467      0.41957        -0.013015     -0.014762      0.041017
      3.97892      5.47292      7.33759        -0.002184     -0.064522     -0.080938
      3.94087      5.43842     14.24113         0.013234     -0.031020     -0.044320
      0.84801      2.96705      6.42608        -0.001619     -0.040746      0.008157
      0.79957      2.75212     13.30139        -0.007929     -0.075838      0.000289
      0.83668      2.88821     20.21045        -0.017259     -0.013382      0.058412
      1.95161      7.63660      3.89567        -0.015380     -0.002542      0.031354
      1.84499      7.53663     10.77476         0.214374     -0.050549     -0.203318
      1.93440      7.59718     17.70584        -0.020246      0.001294      0.036722
      2.93337      0.74688      2.92628        -0.025759      0.006073      0.050796
      2.95106      0.75631      9.89196         0.110580     -0.020762     -0.057140
      2.89161      0.71380     16.74101        -0.019216      0.000395      0.019897
     -2.72221      6.16834      3.85969         0.005500     -0.014778      0.038743
     -2.67480      6.13384     10.76278        -0.049102      0.145335     -0.153221
     -2.74113      6.15127     17.69364         0.006550     -0.016465      0.035775
      7.47015      2.17146      2.93545         0.005309     -0.023422      0.048393
      7.39496      2.19209      9.89501        -0.071289      0.061806     -0.079643
      7.46141      2.15625     16.75882        -0.000527     -0.020985      0.040423
      0.84741      2.74770      3.92334         0.001542      0.006090      0.026022
      0.78076      2.68704     10.83653        -0.061061     -0.248154      0.012773
      0.82536      2.81179     17.71041         0.009869      0.015047      0.050421
      3.97411      5.42438      2.92107         0.016628      0.022409      0.052747
      3.95553      5.47064      9.84608        -0.069630     -0.108202     -0.161749
      3.95809      5.40895     16.74613         0.014733      0.029566      0.003301
     -0.82607      4.03943      1.68794        -0.004327     -0.003781      0.011322
     -0.83292      4.04313      8.66204        -0.023037     -0.026470      0.019022
     -0.84410      4.01928     15.49967        -0.018472     -0.023160      0.012526
      5.64939      4.26811      5.10914        -0.002264      0.006718      0.006379
      5.63705      4.23159     12.00053         0.071025      0.016997     -0.001885
      5.63092      4.25154     18.94434         0.001449      0.006546      0.004678
      1.72576      5.54949      1.67960         0.006895     -0.002688      0.009958
      1.72526      5.56539      8.57851        -0.017437      0.003182      0.009834
      1.71271      5.52945     15.49972         0.028923     -0.003071     -0.004192
      3.07946      2.76261      5.15755         0.000926     -0.011006      0.002059
      3.05654      2.74678     12.04019         0.021866     -0.063405      0.008561
      3.07070      2.75750     18.94157        -0.008653      0.002356      0.008550
     -0.84778      7.01415      1.65832        -0.002061      0.005700      0.009587
     -0.88672      7.00717      8.60013         0.044605     -0.023138     -0.012174
     -0.87854      6.98592     15.47492        -0.005681      0.022979      0.000837
      5.67302      1.31779      5.17402         0.005712     -0.006455      0.009941
      5.62506      1.26150     12.05708         0.043717     -0.119012     -0.028340
      5.64465      1.29067     18.95739         0.002026     -0.009178      0.008693
      5.04176      1.05188      1.61532        -0.005413     -0.002291      0.017625
      4.95772      1.05909      8.43980         0.036421     -0.027386     -0.032072
      5.01524      1.02443     15.43651        -0.025301     -0.015132      0.005726
     -0.23980      7.28564      5.09901        -0.000792     -0.005946      0.024905
     -0.20860      7.20042     12.13628         0.140557     -0.013949     -0.033212
     -0.24418      7.25180     18.91809         0.001705      0.001234      0.019448
      6.16538      3.85307      1.61817         0.002925     -0.003038      0.017556
      6.17510      3.82088      8.47022        -0.002559      0.060731     -0.048125
      6.14890      3.84295     15.43854         0.014452     -0.004484      0.022830
     -1.34112      4.42990      5.06200        -0.004497      0.008761      0.029529
     -1.37567      4.49262     12.11780        -0.033044      0.111069     -0.026510
     -1.36305      4.44305     18.92489        -0.005350      0.002165      0.018351
      3.16309      3.42293      1.64878         0.001398      0.005521      0.021498
      3.15526      3.44114      8.59393        -0.084158     -0.113968     -0.011972
      3.14747      3.40146     15.47235        -0.003695      0.018592      0.018442
      1.63713      4.88375      5.03323        -0.008846     -0.009324      0.032181
      1.55840      4.79840     12.02436        -0.071384     -0.125882     -0.054345
      1.62604      4.87796     18.90607         0.001952      0.000670      0.017609
      0.01463      0.01517      1.90659         0.000020     -0.000189      0.038571
      4.68070      8.09316      9.11611         0.070270      0.095711     -0.265609
      4.76808      8.27278     15.71389         0.001607      0.004923      0.045151
      0.01847      0.00784      5.35536        -0.004084     -0.010131      0.092823
      9.50507     -0.03074     12.14362         0.040068      0.053688     -0.081870
      0.00658      0.00967     19.16891        -0.000225     -0.000532      0.035571
      1.20442      2.08750      1.66445         0.000512      0.001444     -0.005377
      1.14762      2.06989      8.58641        -0.097974     -0.182011      0.029896
      1.19569      2.07291     15.54186        -0.001040     -0.006029      0.022904
      3.58676      6.22444      5.08471        -0.005585     -0.018323      0.001869
      3.50259      6.05598     12.05297        -0.008153     -0.085755      0.038686
      3.58315      6.20982     18.95352         0.001666     -0.001719     -0.014767
      7.17334      0.01729      1.65684        -0.001646     -0.001079     -0.009148
      7.11737      0.01630      8.56546        -0.003612      0.018572     -0.046121
      7.15427      0.00149     15.52429         0.009225      0.001065     -0.008184
      2.39533      0.01955      5.08227         0.004902      0.002672     -0.001380
      2.61424     -0.02852     12.03890         0.079862      0.039021      0.030114
      2.39958      0.00827     18.95422         0.001648     -0.000864     -0.011473
     -3.56956      6.21549      1.64455         0.002211     -0.001086     -0.007217
     -3.43921      6.20140      8.50840        -0.075218      0.011761     -0.024237
      5.96726      6.20355     15.51396        -0.000448      0.013611     -0.015470
     -1.18141      2.07076      5.09940         0.001910      0.009135     -0.002778
      8.12358      2.25832     12.05939        -0.137872      0.065076      0.032071
     -1.19090      2.08181     18.96095        -0.002442      0.000861     -0.006856
      0.03180      5.51871      6.81358         0.003241     -0.023126      0.028675
      0.01449      5.48692     13.83295         0.007784     -0.023343      0.014650
      0.01837      5.52221     20.68281        -0.000691     -0.000554     -0.007566
      4.76295      2.84861      6.79263        -0.019806      0.002722     -0.000333
      4.74818      2.77454     13.77265        -0.004899     -0.004754      0.017524
      4.77459      2.78160     20.65791        -0.000330      0.001348     -0.011568
      4.80134      2.76266      3.37939        -0.000120     -0.002027     -0.008341
      4.77935      2.72197     10.26153        -0.025609      0.029643      0.009208
      4.78712      2.75630     17.24483         0.002699     -0.004222     -0.009879
      0.00253      5.56274      3.35376        -0.001286     -0.000988     -0.003247
     -0.00047      5.57124     10.28749        -0.000272     -0.002129      0.022701
     -0.00903      5.52558     17.23155        -0.004125      0.004273     -0.005354
      3.68794      0.27274      1.65637         0.011421     -0.011689     -0.088198
      3.62111      0.26205      8.57336         0.082440      0.027130      0.093027
      3.65998      0.24688     15.48141         0.084250     -0.035094     -0.003303
      1.11938      8.05494      5.13938         0.015133      0.010988     -0.055559
      1.13351      8.00540     12.05995        -0.101012      0.131301      0.285558
      1.10928      8.03192     18.95298        -0.011425      0.013171     -0.087241
      7.51613      3.06911      1.67009         0.002407      0.013017     -0.081112
      7.52751      3.05210      8.59974         0.000619      0.097323      0.151256
      7.49534      3.05362     15.49983        -0.019382      0.073820     -0.010248
     -2.68461      5.22469      5.09209        -0.012946      0.001381     -0.071766
     -2.74466      5.25300     12.03056         0.009666     -0.077156      0.230948
     -2.71564      5.22537     18.94559        -0.003690     -0.015197     -0.090675
      3.16957      4.98521      1.66973        -0.018582     -0.004759     -0.085991
      3.16839      5.00216      8.57041         0.041641      0.063385      0.281589
      3.15690      4.96377     15.50038        -0.064782     -0.048391      0.010994
      1.63271      3.32386      5.13040        -0.033814     -0.031213     -0.007050
      1.58755      3.23274     12.05214        -0.126218     -0.064600      0.112051
      1.62474      3.31606     18.94806         0.015526      0.000068     -0.086885
     -4.76225      8.25393      6.33461        -0.014221     -0.015433     -0.040210
      0.13170      0.27966     13.05707         0.110866      0.285254     -0.052459
      0.00810      0.00948     20.14866        -0.000074     -0.002018     -0.036695
      0.01333      0.00882      2.88569        -0.002164     -0.003119     -0.038410
      0.27483      0.59717     11.44650        -0.096553     -0.013720     -0.070907
      4.77164      8.27001     16.69494         0.003742      0.006528     -0.064938
      4.35946      7.29584      9.60521         0.100159      0.319340      0.051834
 -----------------------------------------------------------------------------------
    total drift:                               -0.001021      0.002824     -0.003832


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.17472748 eV

  energy  without entropy=     -941.17472748  energy(sigma->0) =     -941.17472748
 
 d Force = 0.4441527E-01[ 0.326E-01, 0.563E-01]  d Energy = 0.4440023E-01 0.150E-04
 d Force = 0.2125428E+01[ 0.206E+01, 0.220E+01]  d Ewald  = 0.2125164E+01 0.264E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.49747     -4.15713     -0.61209
     -4.15713    -51.29673     -0.68684
     -0.61209     -0.68684    -50.40067
  FORCES: max atom, RMS     0.338669    0.101106
  FORCE total and by dimension    1.166007    0.319340
  Stress total and by dimension   86.947350   51.296726
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.656E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4173
 eigenvalue spectrum of G is  2.5751  0.4939  1.1829


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.04 KBytes
  max/ min on nodes  :       5758.55       4784.51

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   15.18: real time   15.26


----------------------------------------- Iteration   15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.59: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.71

 eigenvalue-minimisations  :  4428
 total energy-change (2. order) : 0.4874012E-02  (-0.9432024E-01)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8799517 magnetization 

 Broyden mixing:
  rms(total) = 0.71610E-01    rms(broyden)= 0.71574E-01
  rms(prec ) = 0.72201E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.10118945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76324494
  PAW double counting   =    101768.91042133  -101765.29249888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52672048
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.16985293 eV

  energy without entropy =     -941.16985293  energy(sigma->0) =     -941.16985293


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3186240E-02  (-0.4229525E-02)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800868 magnetization 

 Broyden mixing:
  rms(total) = 0.23692E-01    rms(broyden)= 0.23670E-01
  rms(prec ) = 0.24959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2337
  1.2337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.22308134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77542177
  PAW double counting   =    101769.50534565  -101765.88982356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.41779129
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17303917 eV

  energy without entropy =     -941.17303917  energy(sigma->0) =     -941.17303917


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4186
 total energy-change (2. order) : 0.1062916E-02  (-0.2105600E-03)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800827 magnetization 

 Broyden mixing:
  rms(total) = 0.11134E-01    rms(broyden)= 0.11127E-01
  rms(prec ) = 0.11974E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5085
  0.9587  2.0583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.18661867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77714363
  PAW double counting   =    101766.50323389  -101762.89207150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.45055321
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17197626 eV

  energy without entropy =     -941.17197626  energy(sigma->0) =     -941.17197626


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.3187175E-03  (-0.9916617E-04)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8801576 magnetization 

 Broyden mixing:
  rms(total) = 0.27807E-02    rms(broyden)= 0.27749E-02
  rms(prec ) = 0.33067E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4897
  2.2679  1.1007  1.1007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.12018048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77651576
  PAW double counting   =    101763.07444906  -101759.46711621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.51221527
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17165754 eV

  energy without entropy =     -941.17165754  energy(sigma->0) =     -941.17165754


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6513
 total energy-change (2. order) : 0.3535736E-04  (-0.2211683E-04)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800554 magnetization 

 Broyden mixing:
  rms(total) = 0.16234E-02    rms(broyden)= 0.16213E-02
  rms(prec ) = 0.18424E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5710
  2.6599  1.0182  1.3029  1.3029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.10355147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77645851
  PAW double counting   =    101762.24247201  -101758.63650675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.52738409
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17162218 eV

  energy without entropy =     -941.17162218  energy(sigma->0) =     -941.17162218


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.48

 eigenvalue-minimisations  :  6087
 total energy-change (2. order) : 0.7270079E-05  (-0.5493999E-05)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800890 magnetization 

 Broyden mixing:
  rms(total) = 0.97919E-03    rms(broyden)= 0.97847E-03
  rms(prec ) = 0.10891E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5863
  2.7336  2.2355  0.9691  0.9691  1.0245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.09082876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77603488
  PAW double counting   =    101761.82062755  -101758.21521592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.53912227
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17161491 eV

  energy without entropy =     -941.17161491  energy(sigma->0) =     -941.17161491


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.51

 eigenvalue-minimisations  :  6100
 total energy-change (2. order) : 0.2329383E-05  (-0.1847803E-05)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800555 magnetization 

 Broyden mixing:
  rms(total) = 0.35423E-03    rms(broyden)= 0.35390E-03
  rms(prec ) = 0.40115E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6330
  2.6887  1.9898  1.9898  1.2189  0.9554  0.9554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.08890106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77606085
  PAW double counting   =    101761.87612804  -101758.27088221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54090781
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17161258 eV

  energy without entropy =     -941.17161258  energy(sigma->0) =     -941.17161258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5229
 total energy-change (2. order) :-0.3427122E-06  (-0.1028127E-05)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800468 magnetization 

 Broyden mixing:
  rms(total) = 0.30931E-03    rms(broyden)= 0.30891E-03
  rms(prec ) = 0.33618E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6171
  3.2438  2.1332  2.1332  0.9352  0.9352  1.0357  0.9031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.08476625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77600172
  PAW double counting   =    101761.97361358  -101758.36832544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54502615
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17161292 eV

  energy without entropy =     -941.17161292  energy(sigma->0) =     -941.17161292


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   15(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2941
 total energy-change (2. order) : 0.1158332E-06  (-0.2998080E-06)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8800468 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.99151087
  -Hartree energ DENC   =    -17309.08411774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77599347
  PAW double counting   =    101762.03649171  -101758.43117900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54569086
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.17161281 eV

  energy without entropy =     -941.17161281  energy(sigma->0) =     -941.17161281


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2495       2 -71.5961       3 -71.5889       4 -71.3144       5 -71.7687
       6 -71.2533       7 -71.2326       8 -71.5683       9 -71.6348      10 -71.3628
      11 -71.6991      12 -71.2561      13 -71.2518      14 -71.5030      15 -71.5988
      16 -71.3140      17 -71.7762      18 -71.2464      19 -71.2936      20 -71.7542
      21 -71.3482      22 -71.2124      23 -71.6448      24 -71.4603      25 -71.3285
      26 -71.7291      27 -71.3451      28 -71.2012      29 -71.6975      30 -71.4787
      31 -71.2828      32 -71.9001      33 -71.3569      34 -71.2100      35 -71.7341
      36 -71.4793      37 -71.4568      38 -71.8072      39 -71.8002      40 -71.5641
      41 -72.0645      42 -71.5356      43 -71.4638      44 -71.7246      45 -71.8078
      46 -71.5575      47 -72.0032      48 -71.5393      49 -71.4692      50 -71.8123
      51 -71.7789      52 -71.5360      53 -72.1366      54 -71.5344      55 -71.4375
      56 -71.7997      57 -71.7367      58 -71.5194      59 -72.1579      60 -71.5146
      61 -71.4252      62 -71.8024      63 -71.7537      64 -71.5286      65 -72.0723
      66 -71.5143      67 -71.4358      68 -71.7390      69 -71.7515      70 -71.5180
      71 -72.1169      72 -71.5148      73 -70.9042      74 -70.8576      75 -71.1832
      76 -71.0501      77 -74.7498      78 -70.9703      79 -44.3247      80 -44.9772
      81 -44.5448      82 -44.4175      83 -45.1168      84 -44.3922      85 -44.3181
      86 -44.5756      87 -44.5747      88 -44.4421      89 -45.0629      90 -44.3903
      91 -44.3088      92 -44.7005      93 -44.5787      94 -44.4398      95 -45.1154
      96 -44.3826      97 -44.8729      98 -44.9853      99 -44.6647     100 -44.6825
     101 -45.0004     102 -44.5689     103 -44.6939     104 -45.1087     105 -44.8343
     106 -44.5686     107 -45.0442     108 -44.7417     109 -86.2766     110 -86.6503
     111 -86.5790     112 -86.3517     113 -86.8717     114 -86.3480     115 -86.2676
     116 -86.6513     117 -86.5984     118 -86.3751     119 -86.8157     120 -86.3476
     121 -86.2763     122 -86.6162     123 -86.5915     124 -86.3577     125 -86.8783
     126 -86.3492     127 -35.7821     128 -38.3389     129 -35.6914     130 -35.6424
     131 -38.2438     132 -35.8781     133 -35.5883
 
 
 
 E-fermi :   2.2913     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2621      2.00000
      2     -36.2441      2.00000
      3     -36.2180      2.00000
      4     -36.2117      2.00000
      5     -36.1613      2.00000
      6     -36.1197      2.00000
      7     -36.1101      2.00000
      8     -36.0804      2.00000
      9     -35.9777      2.00000
     10     -35.9443      2.00000
     11     -35.8612      2.00000
     12     -35.8240      2.00000
     13     -35.8159      2.00000
     14     -35.7978      2.00000
     15     -35.7756      2.00000
     16     -35.7048      2.00000
     17     -35.7038      2.00000
     18     -35.7015      2.00000
     19     -35.6896      2.00000
     20     -35.6882      2.00000
     21     -35.6755      2.00000
     22     -35.5651      2.00000
     23     -35.5615      2.00000
     24     -35.5417      2.00000
     25     -35.5173      2.00000
     26     -35.5144      2.00000
     27     -35.5073      2.00000
     28     -35.4478      2.00000
     29     -35.4419      2.00000
     30     -35.4338      2.00000
     31     -19.4413      2.00000
     32     -18.6395      2.00000
     33     -18.5609      2.00000
     34     -18.5182      2.00000
     35     -18.3547      2.00000
     36     -18.3382      2.00000
     37     -18.3099      2.00000
     38     -18.2764      2.00000
     39     -18.2380      2.00000
     40     -18.2223      2.00000
     41     -18.1013      2.00000
     42     -18.0819      2.00000
     43     -18.0423      2.00000
     44     -18.0347      2.00000
     45     -18.0211      2.00000
     46     -18.0126      2.00000
     47     -17.9686      2.00000
     48     -17.8896      2.00000
     49     -17.8843      2.00000
     50     -17.6794      2.00000
     51     -17.6021      2.00000
     52     -17.5356      2.00000
     53     -17.4898      2.00000
     54     -17.4726      2.00000
     55     -17.4378      2.00000
     56     -17.3985      2.00000
     57     -17.3854      2.00000
     58     -17.3740      2.00000
     59     -17.3581      2.00000
     60     -17.3406      2.00000
     61     -17.2980      2.00000
     62     -17.2929      2.00000
     63     -17.2878      2.00000
     64     -17.2736      2.00000
     65     -17.2710      2.00000
     66     -17.2398      2.00000
     67     -17.2026      2.00000
     68     -17.1974      2.00000
     69     -17.1789      2.00000
     70     -17.1631      2.00000
     71     -17.1567      2.00000
     72     -17.1365      2.00000
     73     -17.1306      2.00000
     74     -17.1216      2.00000
     75     -17.0936      2.00000
     76     -17.0864      2.00000
     77     -17.0706      2.00000
     78     -17.0614      2.00000
     79     -17.0565      2.00000
     80     -17.0511      2.00000
     81     -17.0405      2.00000
     82     -17.0292      2.00000
     83     -17.0245      2.00000
     84     -17.0020      2.00000
     85     -16.9855      2.00000
     86     -16.9768      2.00000
     87     -16.9720      2.00000
     88     -16.9574      2.00000
     89     -16.9547      2.00000
     90     -16.9478      2.00000
     91     -16.9389      2.00000
     92     -16.9195      2.00000
     93     -16.9099      2.00000
     94     -16.9039      2.00000
     95     -16.8840      2.00000
     96     -16.8765      2.00000
     97     -16.8681      2.00000
     98     -16.8629      2.00000
     99     -16.8568      2.00000
    100     -16.8433      2.00000
    101     -16.8371      2.00000
    102     -16.8294      2.00000
    103     -16.8252      2.00000
    104     -16.8038      2.00000
    105     -16.7980      2.00000
    106     -16.7799      2.00000
    107     -16.7704      2.00000
    108     -16.7669      2.00000
    109     -16.7621      2.00000
    110     -16.7593      2.00000
    111     -16.7379      2.00000
    112     -16.7173      2.00000
    113     -16.7048      2.00000
    114     -16.6993      2.00000
    115     -16.6972      2.00000
    116     -16.6878      2.00000
    117     -16.6790      2.00000
    118     -16.6760      2.00000
    119     -16.6685      2.00000
    120     -16.6653      2.00000
    121     -16.6453      2.00000
    122     -16.6400      2.00000
    123     -16.6048      2.00000
    124     -16.6034      2.00000
    125     -16.5867      2.00000
    126     -16.5798      2.00000
    127     -16.5673      2.00000
    128     -16.5659      2.00000
    129     -16.5513      2.00000
    130     -16.5491      2.00000
    131     -16.5479      2.00000
    132     -16.4830      2.00000
    133     -16.4745      2.00000
    134     -16.4535      2.00000
    135     -16.4378      2.00000
    136     -16.4351      2.00000
    137     -16.4084      2.00000
    138     -16.3550      2.00000
    139     -16.3492      2.00000
    140     -15.7637      2.00000
    141     -15.7015      2.00000
    142     -15.6701      2.00000
    143     -15.6173      2.00000
    144     -15.5321      2.00000
    145     -15.4922      2.00000
    146     -15.4501      2.00000
    147     -15.4277      2.00000
    148     -15.4198      2.00000
    149     -15.3844      2.00000
    150     -15.3802      2.00000
    151     -15.3749      2.00000
    152     -15.3654      2.00000
    153     -15.3605      2.00000
    154     -15.3460      2.00000
    155     -15.3190      2.00000
    156     -15.3091      2.00000
    157     -15.2861      2.00000
    158     -15.2431      2.00000
    159     -15.2289      2.00000
    160     -15.2061      2.00000
    161     -15.1989      2.00000
    162     -15.1906      2.00000
    163     -15.1861      2.00000
    164     -15.1821      2.00000
    165     -15.1650      2.00000
    166     -15.1578      2.00000
    167     -15.1457      2.00000
    168     -15.1349      2.00000
    169     -15.1243      2.00000
    170     -15.1006      2.00000
    171     -15.0920      2.00000
    172     -15.0708      2.00000
    173     -15.0639      2.00000
    174     -15.0608      2.00000
    175     -15.0159      2.00000
    176     -14.9883      2.00000
    177     -14.9701      2.00000
    178     -14.9682      2.00000
    179     -14.9597      2.00000
    180     -14.9558      2.00000
    181     -14.9402      2.00000
    182     -14.9386      2.00000
    183     -14.9365      2.00000
    184     -14.9322      2.00000
    185     -14.8954      2.00000
    186     -14.8589      2.00000
    187     -14.8530      2.00000
    188     -14.8408      2.00000
    189     -14.8378      2.00000
    190     -14.8301      2.00000
    191     -14.7634      2.00000
    192     -14.7597      2.00000
    193     -14.7472      2.00000
    194     -14.7419      2.00000
    195     -14.6046      2.00000
    196     -14.5464      2.00000
    197     -14.4746      2.00000
    198     -14.4599      2.00000
    199      -7.4423      2.00000
    200      -5.4962      2.00000
    201      -5.2338      2.00000
    202      -5.1920      2.00000
    203      -5.1706      2.00000
    204      -5.1151      2.00000
    205      -4.9947      2.00000
    206      -4.9792      2.00000
    207      -4.9446      2.00000
    208      -4.9338      2.00000
    209      -4.9256      2.00000
    210      -4.8185      2.00000
    211      -4.7372      2.00000
    212      -4.7311      2.00000
    213      -4.6819      2.00000
    214      -4.6726      2.00000
    215      -4.6492      2.00000
    216      -4.5956      2.00000
    217      -4.5909      2.00000
    218      -3.6431      2.00000
    219      -3.3401      2.00000
    220      -3.3061      2.00000
    221      -3.2580      2.00000
    222      -3.1560      2.00000
    223      -3.1068      2.00000
    224      -3.0793      2.00000
    225      -3.0699      2.00000
    226      -3.0595      2.00000
    227      -3.0400      2.00000
    228      -2.9896      2.00000
    229      -2.9515      2.00000
    230      -2.9312      2.00000
    231      -2.9155      2.00000
    232      -2.8692      2.00000
    233      -2.8489      2.00000
    234      -2.8448      2.00000
    235      -2.8361      2.00000
    236      -2.8204      2.00000
    237      -2.8144      2.00000
    238      -2.8025      2.00000
    239      -2.7923      2.00000
    240      -2.7833      2.00000
    241      -2.7601      2.00000
    242      -2.7532      2.00000
    243      -2.7359      2.00000
    244      -2.7227      2.00000
    245      -2.6870      2.00000
    246      -2.6680      2.00000
    247      -2.6573      2.00000
    248      -2.6363      2.00000
    249      -2.6302      2.00000
    250      -2.6097      2.00000
    251      -2.6073      2.00000
    252      -2.5839      2.00000
    253      -2.5661      2.00000
    254      -2.5410      2.00000
    255      -2.5367      2.00000
    256      -2.5263      2.00000
    257      -2.4705      2.00000
    258      -2.4655      2.00000
    259      -2.4554      2.00000
    260      -2.4397      2.00000
    261      -2.3670      2.00000
    262      -2.3567      2.00000
    263      -2.3511      2.00000
    264      -2.3496      2.00000
    265      -2.3350      2.00000
    266      -2.3064      2.00000
    267      -2.2974      2.00000
    268      -2.2851      2.00000
    269      -2.2212      2.00000
    270      -2.2014      2.00000
    271      -2.1973      2.00000
    272      -2.1787      2.00000
    273      -2.1710      2.00000
    274      -2.1468      2.00000
    275      -2.0581      2.00000
    276      -1.9865      2.00000
    277      -1.9164      2.00000
    278      -1.6656      2.00000
    279      -1.3536      2.00000
    280      -1.2665      2.00000
    281      -1.0870      2.00000
    282      -1.0627      2.00000
    283      -1.0374      2.00000
    284      -1.0098      2.00000
    285      -0.9139      2.00000
    286      -0.9000      2.00000
    287      -0.8828      2.00000
    288      -0.8566      2.00000
    289      -0.8372      2.00000
    290      -0.8147      2.00000
    291      -0.7577      2.00000
    292      -0.7464      2.00000
    293      -0.7331      2.00000
    294      -0.7088      2.00000
    295      -0.6817      2.00000
    296      -0.6667      2.00000
    297      -0.6524      2.00000
    298      -0.6270      2.00000
    299      -0.5975      2.00000
    300      -0.5903      2.00000
    301      -0.5870      2.00000
    302      -0.5743      2.00000
    303      -0.5277      2.00000
    304      -0.5247      2.00000
    305      -0.5221      2.00000
    306      -0.4965      2.00000
    307      -0.4511      2.00000
    308      -0.4390      2.00000
    309      -0.4257      2.00000
    310      -0.4121      2.00000
    311      -0.4017      2.00000
    312      -0.3978      2.00000
    313      -0.3889      2.00000
    314      -0.3786      2.00000
    315      -0.3605      2.00000
    316      -0.3300      2.00000
    317      -0.3073      2.00000
    318      -0.2953      2.00000
    319      -0.2819      2.00000
    320      -0.2718      2.00000
    321      -0.2485      2.00000
    322      -0.2407      2.00000
    323      -0.2365      2.00000
    324      -0.2291      2.00000
    325      -0.1778      2.00000
    326      -0.1742      2.00000
    327      -0.1360      2.00000
    328      -0.1256      2.00000
    329      -0.1132      2.00000
    330      -0.0993      2.00000
    331      -0.0931      2.00000
    332      -0.0833      2.00000
    333      -0.0574      2.00000
    334      -0.0511      2.00000
    335      -0.0352      2.00000
    336      -0.0008      2.00000
    337       0.0091      2.00000
    338       0.0300      2.00000
    339       0.0853      2.00000
    340       0.1041      2.00000
    341       0.1219      2.00000
    342       0.1245      2.00000
    343       0.1410      2.00000
    344       0.1515      2.00000
    345       0.1876      2.00000
    346       0.2115      2.00000
    347       0.2238      2.00000
    348       0.2399      2.00000
    349       0.2638      2.00000
    350       0.2678      2.00000
    351       0.2847      2.00000
    352       0.2927      2.00000
    353       0.2987      2.00000
    354       0.3097      2.00000
    355       0.3659      2.00000
    356       0.3677      2.00000
    357       0.4029      2.00000
    358       0.4164      2.00000
    359       0.4270      2.00000
    360       0.4305      2.00000
    361       0.4468      2.00000
    362       0.4504      2.00000
    363       0.5246      2.00000
    364       0.5275      2.00000
    365       0.5663      2.00000
    366       0.6443      2.00000
    367       0.6477      2.00000
    368       0.7721      2.00000
    369       0.8041      2.00000
    370       0.8951      2.00000
    371       0.9002      2.00000
    372       0.9099      2.00000
    373       0.9681      2.00000
    374       1.0135      2.00000
    375       1.0210      2.00000
    376       1.0313      2.00000
    377       1.0532      2.00000
    378       1.0724      2.00000
    379       1.0829      2.00000
    380       1.0969      2.00000
    381       1.1214      2.00000
    382       1.1332      2.00000
    383       1.1393      2.00000
    384       1.1513      2.00000
    385       1.1828      2.00000
    386       1.1956      2.00000
    387       1.2088      2.00000
    388       1.2194      2.00000
    389       1.2444      2.00000
    390       1.2596      2.00000
    391       1.2627      2.00000
    392       1.2743      2.00000
    393       1.2836      2.00000
    394       1.3145      2.00000
    395       1.3293      2.00000
    396       1.3475      2.00000
    397       1.3688      2.00000
    398       1.4080      2.00000
    399       1.4375      2.00000
    400       1.4432      2.00000
    401       1.4490      2.00000
    402       1.4592      2.00000
    403       1.4687      2.00000
    404       1.4761      2.00000
    405       1.4887      2.00000
    406       1.4981      2.00000
    407       1.5103      2.00000
    408       1.5614      2.00000
    409       1.5680      2.00000
    410       1.5824      2.00000
    411       1.5858      2.00000
    412       1.5918      2.00000
    413       1.5978      2.00000
    414       1.6316      2.00000
    415       1.6517      2.00000
    416       1.6574      2.00000
    417       1.6755      2.00000
    418       1.7043      2.00000
    419       1.7353      2.00000
    420       1.7506      2.00000
    421       1.7660      2.00000
    422       1.7886      2.00000
    423       1.7981      2.00000
    424       1.8147      2.00000
    425       1.8217      2.00000
    426       1.8807      2.00000
    427       1.9071      2.00000
    428       1.9117      2.00000
    429       1.9180      2.00000
    430       1.9872      2.00000
    431       1.9913      2.00000
    432       2.0047      2.00000
    433       6.7150      0.00000
    434       7.5133      0.00000
    435       7.6933      0.00000
    436       8.0591      0.00000
    437       8.1218      0.00000
    438       8.1528      0.00000
    439       8.1569      0.00000
    440       8.3443      0.00000
    441       8.4324      0.00000
    442       8.4995      0.00000
    443       8.5323      0.00000
    444       8.5584      0.00000
    445       8.5667      0.00000
    446       8.5745      0.00000
    447       8.5779      0.00000
    448       8.6222      0.00000
    449       8.6698      0.00000
    450       8.6766      0.00000
    451       8.7045      0.00000
    452       8.7325      0.00000
    453       8.7558      0.00000
    454       8.7634      0.00000
    455       8.8316      0.00000
    456       8.8447      0.00000
    457       8.8898      0.00000
    458       8.9121      0.00000
    459       8.9256      0.00000
    460       8.9320      0.00000
    461       8.9368      0.00000
    462       8.9453      0.00000
    463       8.9715      0.00000
    464       8.9776      0.00000
    465       8.9881      0.00000
    466       9.0048      0.00000
    467       9.0260      0.00000
    468       9.0455      0.00000
    469       9.0626      0.00000
    470       9.1298      0.00000
    471       9.1458      0.00000
    472       9.1545      0.00000
    473       9.1949      0.00000
    474       9.2064      0.00000
    475       9.2217      0.00000
    476       9.2352      0.00000
    477       9.2504      0.00000
    478       9.2633      0.00000
    479       9.2841      0.00000
    480       9.2864      0.00000
    481       9.3018      0.00000
    482       9.3114      0.00000
    483       9.3173      0.00000
    484       9.3416      0.00000
    485       9.3597      0.00000
    486       9.3835      0.00000
    487       9.4109      0.00000
    488       9.4377      0.00000
    489       9.4413      0.00000
    490       9.4533      0.00000
    491       9.4689      0.00000
    492       9.4775      0.00000
    493       9.4856      0.00000
    494       9.4991      0.00000
    495       9.5075      0.00000
    496       9.5214      0.00000
    497       9.5241      0.00000
    498       9.5411      0.00000
    499       9.5780      0.00000
    500       9.5913      0.00000
    501       9.6090      0.00000
    502       9.6164      0.00000
    503       9.6289      0.00000
    504       9.6409      0.00000
    505       9.6474      0.00000
    506       9.6660      0.00000
    507       9.6841      0.00000
    508       9.6910      0.00000
    509       9.7104      0.00000
    510       9.7300      0.00000
    511       9.7466      0.00000
    512       9.7596      0.00000
    513       9.7637      0.00000
    514       9.7762      0.00000
    515       9.7884      0.00000
    516       9.8160      0.00000
    517       9.8258      0.00000
    518       9.8367      0.00000
    519       9.8478      0.00000
    520       9.8521      0.00000
    521       9.8866      0.00000
    522       9.8910      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2621      2.00000
      2     -36.2441      2.00000
      3     -36.2180      2.00000
      4     -36.2117      2.00000
      5     -36.1613      2.00000
      6     -36.1197      2.00000
      7     -36.1101      2.00000
      8     -36.0804      2.00000
      9     -35.9777      2.00000
     10     -35.9443      2.00000
     11     -35.8612      2.00000
     12     -35.8240      2.00000
     13     -35.8159      2.00000
     14     -35.7978      2.00000
     15     -35.7756      2.00000
     16     -35.7048      2.00000
     17     -35.7038      2.00000
     18     -35.7015      2.00000
     19     -35.6896      2.00000
     20     -35.6882      2.00000
     21     -35.6755      2.00000
     22     -35.5652      2.00000
     23     -35.5615      2.00000
     24     -35.5417      2.00000
     25     -35.5173      2.00000
     26     -35.5143      2.00000
     27     -35.5073      2.00000
     28     -35.4478      2.00000
     29     -35.4419      2.00000
     30     -35.4338      2.00000
     31     -19.4472      2.00000
     32     -18.6651      2.00000
     33     -18.5258      2.00000
     34     -18.4896      2.00000
     35     -18.3895      2.00000
     36     -18.3327      2.00000
     37     -18.3178      2.00000
     38     -18.2693      2.00000
     39     -18.2376      2.00000
     40     -18.1933      2.00000
     41     -18.1137      2.00000
     42     -18.1044      2.00000
     43     -18.0521      2.00000
     44     -18.0386      2.00000
     45     -18.0156      2.00000
     46     -17.9975      2.00000
     47     -17.9776      2.00000
     48     -17.9090      2.00000
     49     -17.8572      2.00000
     50     -17.6431      2.00000
     51     -17.6020      2.00000
     52     -17.5546      2.00000
     53     -17.4745      2.00000
     54     -17.4654      2.00000
     55     -17.4399      2.00000
     56     -17.4219      2.00000
     57     -17.3886      2.00000
     58     -17.3686      2.00000
     59     -17.3519      2.00000
     60     -17.3246      2.00000
     61     -17.3096      2.00000
     62     -17.3028      2.00000
     63     -17.2867      2.00000
     64     -17.2607      2.00000
     65     -17.2383      2.00000
     66     -17.2249      2.00000
     67     -17.2115      2.00000
     68     -17.2000      2.00000
     69     -17.1857      2.00000
     70     -17.1762      2.00000
     71     -17.1711      2.00000
     72     -17.1465      2.00000
     73     -17.1248      2.00000
     74     -17.1222      2.00000
     75     -17.1023      2.00000
     76     -17.0947      2.00000
     77     -17.0765      2.00000
     78     -17.0706      2.00000
     79     -17.0556      2.00000
     80     -17.0545      2.00000
     81     -17.0391      2.00000
     82     -17.0313      2.00000
     83     -17.0224      2.00000
     84     -17.0159      2.00000
     85     -16.9936      2.00000
     86     -16.9817      2.00000
     87     -16.9751      2.00000
     88     -16.9615      2.00000
     89     -16.9568      2.00000
     90     -16.9423      2.00000
     91     -16.9319      2.00000
     92     -16.9286      2.00000
     93     -16.9107      2.00000
     94     -16.8939      2.00000
     95     -16.8904      2.00000
     96     -16.8811      2.00000
     97     -16.8735      2.00000
     98     -16.8597      2.00000
     99     -16.8515      2.00000
    100     -16.8457      2.00000
    101     -16.8269      2.00000
    102     -16.8169      2.00000
    103     -16.8155      2.00000
    104     -16.8025      2.00000
    105     -16.7908      2.00000
    106     -16.7795      2.00000
    107     -16.7737      2.00000
    108     -16.7680      2.00000
    109     -16.7563      2.00000
    110     -16.7487      2.00000
    111     -16.7387      2.00000
    112     -16.7232      2.00000
    113     -16.7176      2.00000
    114     -16.7100      2.00000
    115     -16.7069      2.00000
    116     -16.7018      2.00000
    117     -16.6877      2.00000
    118     -16.6794      2.00000
    119     -16.6658      2.00000
    120     -16.6452      2.00000
    121     -16.6353      2.00000
    122     -16.6257      2.00000
    123     -16.6059      2.00000
    124     -16.5943      2.00000
    125     -16.5900      2.00000
    126     -16.5850      2.00000
    127     -16.5774      2.00000
    128     -16.5630      2.00000
    129     -16.5522      2.00000
    130     -16.5515      2.00000
    131     -16.5381      2.00000
    132     -16.5022      2.00000
    133     -16.4769      2.00000
    134     -16.4480      2.00000
    135     -16.4410      2.00000
    136     -16.4138      2.00000
    137     -16.4041      2.00000
    138     -16.3702      2.00000
    139     -16.3467      2.00000
    140     -15.7687      2.00000
    141     -15.6913      2.00000
    142     -15.6497      2.00000
    143     -15.6146      2.00000
    144     -15.5233      2.00000
    145     -15.4801      2.00000
    146     -15.4766      2.00000
    147     -15.4553      2.00000
    148     -15.4226      2.00000
    149     -15.4025      2.00000
    150     -15.3760      2.00000
    151     -15.3694      2.00000
    152     -15.3619      2.00000
    153     -15.3486      2.00000
    154     -15.3360      2.00000
    155     -15.3236      2.00000
    156     -15.2968      2.00000
    157     -15.2931      2.00000
    158     -15.2426      2.00000
    159     -15.2241      2.00000
    160     -15.2192      2.00000
    161     -15.2074      2.00000
    162     -15.2018      2.00000
    163     -15.1871      2.00000
    164     -15.1861      2.00000
    165     -15.1728      2.00000
    166     -15.1691      2.00000
    167     -15.1492      2.00000
    168     -15.1399      2.00000
    169     -15.1208      2.00000
    170     -15.0968      2.00000
    171     -15.0777      2.00000
    172     -15.0752      2.00000
    173     -15.0600      2.00000
    174     -15.0433      2.00000
    175     -15.0329      2.00000
    176     -15.0170      2.00000
    177     -15.0090      2.00000
    178     -14.9887      2.00000
    179     -14.9779      2.00000
    180     -14.9610      2.00000
    181     -14.9332      2.00000
    182     -14.9203      2.00000
    183     -14.9195      2.00000
    184     -14.8990      2.00000
    185     -14.8843      2.00000
    186     -14.8672      2.00000
    187     -14.8578      2.00000
    188     -14.8448      2.00000
    189     -14.8263      2.00000
    190     -14.8008      2.00000
    191     -14.7704      2.00000
    192     -14.7588      2.00000
    193     -14.7384      2.00000
    194     -14.7282      2.00000
    195     -14.5911      2.00000
    196     -14.5345      2.00000
    197     -14.4651      2.00000
    198     -14.4639      2.00000
    199      -7.4430      2.00000
    200      -5.4088      2.00000
    201      -5.2888      2.00000
    202      -5.2149      2.00000
    203      -5.1065      2.00000
    204      -5.0739      2.00000
    205      -5.0038      2.00000
    206      -4.9896      2.00000
    207      -4.9707      2.00000
    208      -4.9384      2.00000
    209      -4.8848      2.00000
    210      -4.8046      2.00000
    211      -4.7961      2.00000
    212      -4.7486      2.00000
    213      -4.7063      2.00000
    214      -4.6805      2.00000
    215      -4.6624      2.00000
    216      -4.6071      2.00000
    217      -4.5401      2.00000
    218      -3.7711      2.00000
    219      -3.4274      2.00000
    220      -3.3935      2.00000
    221      -3.2825      2.00000
    222      -3.2174      2.00000
    223      -3.1381      2.00000
    224      -3.1141      2.00000
    225      -3.0964      2.00000
    226      -3.0752      2.00000
    227      -3.0587      2.00000
    228      -3.0149      2.00000
    229      -2.9940      2.00000
    230      -2.9646      2.00000
    231      -2.9614      2.00000
    232      -2.9385      2.00000
    233      -2.9256      2.00000
    234      -2.8995      2.00000
    235      -2.8609      2.00000
    236      -2.8007      2.00000
    237      -2.7897      2.00000
    238      -2.7792      2.00000
    239      -2.7623      2.00000
    240      -2.7541      2.00000
    241      -2.7399      2.00000
    242      -2.7316      2.00000
    243      -2.7187      2.00000
    244      -2.6980      2.00000
    245      -2.6890      2.00000
    246      -2.6701      2.00000
    247      -2.6516      2.00000
    248      -2.6372      2.00000
    249      -2.6309      2.00000
    250      -2.5939      2.00000
    251      -2.5904      2.00000
    252      -2.5749      2.00000
    253      -2.5569      2.00000
    254      -2.5415      2.00000
    255      -2.5168      2.00000
    256      -2.4947      2.00000
    257      -2.4873      2.00000
    258      -2.4550      2.00000
    259      -2.4492      2.00000
    260      -2.4082      2.00000
    261      -2.3812      2.00000
    262      -2.3725      2.00000
    263      -2.3453      2.00000
    264      -2.3347      2.00000
    265      -2.2838      2.00000
    266      -2.2705      2.00000
    267      -2.2312      2.00000
    268      -2.2257      2.00000
    269      -2.1929      2.00000
    270      -2.1797      2.00000
    271      -2.1500      2.00000
    272      -2.1241      2.00000
    273      -2.0934      2.00000
    274      -2.0632      2.00000
    275      -2.0224      2.00000
    276      -1.9734      2.00000
    277      -1.9098      2.00000
    278      -1.6609      2.00000
    279      -1.2075      2.00000
    280      -1.1690      2.00000
    281      -1.0744      2.00000
    282      -1.0540      2.00000
    283      -0.9843      2.00000
    284      -0.9622      2.00000
    285      -0.9484      2.00000
    286      -0.8658      2.00000
    287      -0.8402      2.00000
    288      -0.8214      2.00000
    289      -0.7961      2.00000
    290      -0.7792      2.00000
    291      -0.7491      2.00000
    292      -0.7364      2.00000
    293      -0.7236      2.00000
    294      -0.7068      2.00000
    295      -0.6921      2.00000
    296      -0.6711      2.00000
    297      -0.6632      2.00000
    298      -0.6413      2.00000
    299      -0.6145      2.00000
    300      -0.6010      2.00000
    301      -0.5964      2.00000
    302      -0.5643      2.00000
    303      -0.5501      2.00000
    304      -0.5422      2.00000
    305      -0.4985      2.00000
    306      -0.4928      2.00000
    307      -0.4726      2.00000
    308      -0.4506      2.00000
    309      -0.4352      2.00000
    310      -0.4185      2.00000
    311      -0.3948      2.00000
    312      -0.3721      2.00000
    313      -0.3657      2.00000
    314      -0.3536      2.00000
    315      -0.3406      2.00000
    316      -0.3337      2.00000
    317      -0.3075      2.00000
    318      -0.3015      2.00000
    319      -0.2912      2.00000
    320      -0.2829      2.00000
    321      -0.2637      2.00000
    322      -0.2364      2.00000
    323      -0.2269      2.00000
    324      -0.2248      2.00000
    325      -0.2065      2.00000
    326      -0.1880      2.00000
    327      -0.1837      2.00000
    328      -0.1461      2.00000
    329      -0.1399      2.00000
    330      -0.1250      2.00000
    331      -0.1158      2.00000
    332      -0.1081      2.00000
    333      -0.0679      2.00000
    334      -0.0597      2.00000
    335      -0.0444      2.00000
    336      -0.0048      2.00000
    337       0.0121      2.00000
    338       0.0176      2.00000
    339       0.0396      2.00000
    340       0.0539      2.00000
    341       0.0633      2.00000
    342       0.0884      2.00000
    343       0.0975      2.00000
    344       0.1378      2.00000
    345       0.1583      2.00000
    346       0.1705      2.00000
    347       0.2007      2.00000
    348       0.2148      2.00000
    349       0.2287      2.00000
    350       0.2471      2.00000
    351       0.2538      2.00000
    352       0.2820      2.00000
    353       0.2998      2.00000
    354       0.3336      2.00000
    355       0.3437      2.00000
    356       0.3751      2.00000
    357       0.4076      2.00000
    358       0.4278      2.00000
    359       0.4565      2.00000
    360       0.4715      2.00000
    361       0.4888      2.00000
    362       0.5300      2.00000
    363       0.5545      2.00000
    364       0.5619      2.00000
    365       0.6461      2.00000
    366       0.6750      2.00000
    367       0.6974      2.00000
    368       0.7187      2.00000
    369       0.7466      2.00000
    370       0.8109      2.00000
    371       0.8653      2.00000
    372       0.9202      2.00000
    373       0.9614      2.00000
    374       0.9849      2.00000
    375       1.0134      2.00000
    376       1.0425      2.00000
    377       1.0716      2.00000
    378       1.0845      2.00000
    379       1.1037      2.00000
    380       1.1104      2.00000
    381       1.1401      2.00000
    382       1.1636      2.00000
    383       1.1865      2.00000
    384       1.2042      2.00000
    385       1.2181      2.00000
    386       1.2287      2.00000
    387       1.2392      2.00000
    388       1.2543      2.00000
    389       1.2607      2.00000
    390       1.2636      2.00000
    391       1.3010      2.00000
    392       1.3094      2.00000
    393       1.3145      2.00000
    394       1.3216      2.00000
    395       1.3411      2.00000
    396       1.3603      2.00000
    397       1.3791      2.00000
    398       1.3954      2.00000
    399       1.3967      2.00000
    400       1.4158      2.00000
    401       1.4362      2.00000
    402       1.4494      2.00000
    403       1.4714      2.00000
    404       1.4733      2.00000
    405       1.4763      2.00000
    406       1.4999      2.00000
    407       1.5117      2.00000
    408       1.5359      2.00000
    409       1.5391      2.00000
    410       1.5557      2.00000
    411       1.5631      2.00000
    412       1.5857      2.00000
    413       1.5939      2.00000
    414       1.6089      2.00000
    415       1.6210      2.00000
    416       1.6232      2.00000
    417       1.6498      2.00000
    418       1.6828      2.00000
    419       1.6975      2.00000
    420       1.7106      2.00000
    421       1.7241      2.00000
    422       1.7528      2.00000
    423       1.7657      2.00000
    424       1.7807      2.00000
    425       1.8017      2.00000
    426       1.8091      2.00000
    427       1.8341      2.00000
    428       1.8743      2.00000
    429       1.9319      2.00000
    430       1.9658      2.00000
    431       1.9904      2.00000
    432       2.0411      2.00000
    433       7.0570      0.00000
    434       7.8826      0.00000
    435       7.9431      0.00000
    436       8.0407      0.00000
    437       8.0943      0.00000
    438       8.1770      0.00000
    439       8.2295      0.00000
    440       8.3038      0.00000
    441       8.3881      0.00000
    442       8.4548      0.00000
    443       8.4760      0.00000
    444       8.4956      0.00000
    445       8.5366      0.00000
    446       8.5689      0.00000
    447       8.6002      0.00000
    448       8.6093      0.00000
    449       8.6409      0.00000
    450       8.6890      0.00000
    451       8.7167      0.00000
    452       8.7311      0.00000
    453       8.7482      0.00000
    454       8.7942      0.00000
    455       8.8159      0.00000
    456       8.8303      0.00000
    457       8.8608      0.00000
    458       8.8738      0.00000
    459       8.8985      0.00000
    460       8.9112      0.00000
    461       8.9560      0.00000
    462       8.9699      0.00000
    463       9.0084      0.00000
    464       9.0155      0.00000
    465       9.0237      0.00000
    466       9.0311      0.00000
    467       9.0864      0.00000
    468       9.0915      0.00000
    469       9.1188      0.00000
    470       9.1268      0.00000
    471       9.1376      0.00000
    472       9.1644      0.00000
    473       9.1737      0.00000
    474       9.1936      0.00000
    475       9.2094      0.00000
    476       9.2258      0.00000
    477       9.2348      0.00000
    478       9.2513      0.00000
    479       9.2670      0.00000
    480       9.2828      0.00000
    481       9.2989      0.00000
    482       9.3066      0.00000
    483       9.3175      0.00000
    484       9.3344      0.00000
    485       9.3564      0.00000
    486       9.3641      0.00000
    487       9.3727      0.00000
    488       9.3923      0.00000
    489       9.3957      0.00000
    490       9.4076      0.00000
    491       9.4210      0.00000
    492       9.4436      0.00000
    493       9.4549      0.00000
    494       9.4604      0.00000
    495       9.4847      0.00000
    496       9.5113      0.00000
    497       9.5197      0.00000
    498       9.5365      0.00000
    499       9.5520      0.00000
    500       9.5569      0.00000
    501       9.5647      0.00000
    502       9.5860      0.00000
    503       9.6004      0.00000
    504       9.6093      0.00000
    505       9.6143      0.00000
    506       9.6316      0.00000
    507       9.6503      0.00000
    508       9.6608      0.00000
    509       9.6763      0.00000
    510       9.6942      0.00000
    511       9.7087      0.00000
    512       9.7224      0.00000
    513       9.7301      0.00000
    514       9.7566      0.00000
    515       9.7615      0.00000
    516       9.7646      0.00000
    517       9.7913      0.00000
    518       9.8065      0.00000
    519       9.8285      0.00000
    520       9.8323      0.00000
    521       9.8490      0.00000
    522       9.8920      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2620      2.00000
      2     -36.2441      2.00000
      3     -36.2180      2.00000
      4     -36.2117      2.00000
      5     -36.1613      2.00000
      6     -36.1197      2.00000
      7     -36.1101      2.00000
      8     -36.0804      2.00000
      9     -35.9777      2.00000
     10     -35.9443      2.00000
     11     -35.8612      2.00000
     12     -35.8240      2.00000
     13     -35.8159      2.00000
     14     -35.7978      2.00000
     15     -35.7756      2.00000
     16     -35.7048      2.00000
     17     -35.7038      2.00000
     18     -35.7015      2.00000
     19     -35.6896      2.00000
     20     -35.6882      2.00000
     21     -35.6755      2.00000
     22     -35.5652      2.00000
     23     -35.5615      2.00000
     24     -35.5417      2.00000
     25     -35.5173      2.00000
     26     -35.5143      2.00000
     27     -35.5073      2.00000
     28     -35.4478      2.00000
     29     -35.4419      2.00000
     30     -35.4338      2.00000
     31     -19.4467      2.00000
     32     -18.6609      2.00000
     33     -18.5523      2.00000
     34     -18.4690      2.00000
     35     -18.3745      2.00000
     36     -18.3436      2.00000
     37     -18.3353      2.00000
     38     -18.2555      2.00000
     39     -18.2346      2.00000
     40     -18.1972      2.00000
     41     -18.1205      2.00000
     42     -18.1049      2.00000
     43     -18.0476      2.00000
     44     -18.0306      2.00000
     45     -18.0166      2.00000
     46     -17.9906      2.00000
     47     -17.9824      2.00000
     48     -17.9219      2.00000
     49     -17.8523      2.00000
     50     -17.6342      2.00000
     51     -17.6096      2.00000
     52     -17.5388      2.00000
     53     -17.4762      2.00000
     54     -17.4592      2.00000
     55     -17.4423      2.00000
     56     -17.4297      2.00000
     57     -17.3890      2.00000
     58     -17.3698      2.00000
     59     -17.3406      2.00000
     60     -17.3261      2.00000
     61     -17.3116      2.00000
     62     -17.3062      2.00000
     63     -17.2806      2.00000
     64     -17.2676      2.00000
     65     -17.2408      2.00000
     66     -17.2271      2.00000
     67     -17.2157      2.00000
     68     -17.1974      2.00000
     69     -17.1900      2.00000
     70     -17.1744      2.00000
     71     -17.1655      2.00000
     72     -17.1453      2.00000
     73     -17.1234      2.00000
     74     -17.1188      2.00000
     75     -17.1053      2.00000
     76     -17.0927      2.00000
     77     -17.0788      2.00000
     78     -17.0729      2.00000
     79     -17.0628      2.00000
     80     -17.0504      2.00000
     81     -17.0436      2.00000
     82     -17.0279      2.00000
     83     -17.0154      2.00000
     84     -17.0087      2.00000
     85     -16.9947      2.00000
     86     -16.9835      2.00000
     87     -16.9781      2.00000
     88     -16.9731      2.00000
     89     -16.9656      2.00000
     90     -16.9585      2.00000
     91     -16.9445      2.00000
     92     -16.9298      2.00000
     93     -16.8965      2.00000
     94     -16.8910      2.00000
     95     -16.8857      2.00000
     96     -16.8760      2.00000
     97     -16.8702      2.00000
     98     -16.8538      2.00000
     99     -16.8479      2.00000
    100     -16.8428      2.00000
    101     -16.8291      2.00000
    102     -16.8199      2.00000
    103     -16.8051      2.00000
    104     -16.7996      2.00000
    105     -16.7940      2.00000
    106     -16.7835      2.00000
    107     -16.7771      2.00000
    108     -16.7655      2.00000
    109     -16.7586      2.00000
    110     -16.7521      2.00000
    111     -16.7469      2.00000
    112     -16.7358      2.00000
    113     -16.7156      2.00000
    114     -16.7068      2.00000
    115     -16.7053      2.00000
    116     -16.7013      2.00000
    117     -16.6869      2.00000
    118     -16.6749      2.00000
    119     -16.6632      2.00000
    120     -16.6429      2.00000
    121     -16.6351      2.00000
    122     -16.6268      2.00000
    123     -16.6065      2.00000
    124     -16.5954      2.00000
    125     -16.5905      2.00000
    126     -16.5818      2.00000
    127     -16.5775      2.00000
    128     -16.5615      2.00000
    129     -16.5524      2.00000
    130     -16.5513      2.00000
    131     -16.5371      2.00000
    132     -16.4972      2.00000
    133     -16.4778      2.00000
    134     -16.4541      2.00000
    135     -16.4399      2.00000
    136     -16.4100      2.00000
    137     -16.4043      2.00000
    138     -16.3752      2.00000
    139     -16.3438      2.00000
    140     -15.7489      2.00000
    141     -15.7044      2.00000
    142     -15.6501      2.00000
    143     -15.6019      2.00000
    144     -15.5255      2.00000
    145     -15.4915      2.00000
    146     -15.4816      2.00000
    147     -15.4425      2.00000
    148     -15.4204      2.00000
    149     -15.3976      2.00000
    150     -15.3870      2.00000
    151     -15.3725      2.00000
    152     -15.3613      2.00000
    153     -15.3564      2.00000
    154     -15.3407      2.00000
    155     -15.3203      2.00000
    156     -15.3111      2.00000
    157     -15.2831      2.00000
    158     -15.2448      2.00000
    159     -15.2273      2.00000
    160     -15.2196      2.00000
    161     -15.1997      2.00000
    162     -15.1934      2.00000
    163     -15.1892      2.00000
    164     -15.1828      2.00000
    165     -15.1719      2.00000
    166     -15.1614      2.00000
    167     -15.1594      2.00000
    168     -15.1406      2.00000
    169     -15.1153      2.00000
    170     -15.1013      2.00000
    171     -15.0905      2.00000
    172     -15.0708      2.00000
    173     -15.0579      2.00000
    174     -15.0498      2.00000
    175     -15.0306      2.00000
    176     -15.0102      2.00000
    177     -15.0004      2.00000
    178     -14.9913      2.00000
    179     -14.9766      2.00000
    180     -14.9563      2.00000
    181     -14.9381      2.00000
    182     -14.9249      2.00000
    183     -14.9099      2.00000
    184     -14.9011      2.00000
    185     -14.8917      2.00000
    186     -14.8657      2.00000
    187     -14.8581      2.00000
    188     -14.8424      2.00000
    189     -14.8338      2.00000
    190     -14.7946      2.00000
    191     -14.7674      2.00000
    192     -14.7628      2.00000
    193     -14.7396      2.00000
    194     -14.7272      2.00000
    195     -14.5915      2.00000
    196     -14.5342      2.00000
    197     -14.4661      2.00000
    198     -14.4638      2.00000
    199      -7.4427      2.00000
    200      -5.3874      2.00000
    201      -5.2876      2.00000
    202      -5.2451      2.00000
    203      -5.1105      2.00000
    204      -5.0710      2.00000
    205      -5.0083      2.00000
    206      -4.9847      2.00000
    207      -4.9591      2.00000
    208      -4.9449      2.00000
    209      -4.8864      2.00000
    210      -4.8054      2.00000
    211      -4.7933      2.00000
    212      -4.7473      2.00000
    213      -4.6998      2.00000
    214      -4.6778      2.00000
    215      -4.6676      2.00000
    216      -4.6099      2.00000
    217      -4.5406      2.00000
    218      -3.6980      2.00000
    219      -3.5086      2.00000
    220      -3.3765      2.00000
    221      -3.2679      2.00000
    222      -3.2402      2.00000
    223      -3.1362      2.00000
    224      -3.1242      2.00000
    225      -3.0973      2.00000
    226      -3.0620      2.00000
    227      -3.0560      2.00000
    228      -3.0098      2.00000
    229      -2.9957      2.00000
    230      -2.9714      2.00000
    231      -2.9685      2.00000
    232      -2.9622      2.00000
    233      -2.9155      2.00000
    234      -2.8985      2.00000
    235      -2.8829      2.00000
    236      -2.8027      2.00000
    237      -2.7925      2.00000
    238      -2.7831      2.00000
    239      -2.7497      2.00000
    240      -2.7392      2.00000
    241      -2.7344      2.00000
    242      -2.7190      2.00000
    243      -2.7109      2.00000
    244      -2.7040      2.00000
    245      -2.6819      2.00000
    246      -2.6787      2.00000
    247      -2.6642      2.00000
    248      -2.6472      2.00000
    249      -2.6280      2.00000
    250      -2.6144      2.00000
    251      -2.5952      2.00000
    252      -2.5637      2.00000
    253      -2.5491      2.00000
    254      -2.5414      2.00000
    255      -2.5171      2.00000
    256      -2.4997      2.00000
    257      -2.4807      2.00000
    258      -2.4552      2.00000
    259      -2.4459      2.00000
    260      -2.4060      2.00000
    261      -2.3890      2.00000
    262      -2.3766      2.00000
    263      -2.3387      2.00000
    264      -2.3369      2.00000
    265      -2.2956      2.00000
    266      -2.2752      2.00000
    267      -2.2269      2.00000
    268      -2.2187      2.00000
    269      -2.1837      2.00000
    270      -2.1757      2.00000
    271      -2.1492      2.00000
    272      -2.1291      2.00000
    273      -2.0958      2.00000
    274      -2.0603      2.00000
    275      -2.0068      2.00000
    276      -1.9726      2.00000
    277      -1.8998      2.00000
    278      -1.6604      2.00000
    279      -1.2067      2.00000
    280      -1.1585      2.00000
    281      -1.0829      2.00000
    282      -1.0609      2.00000
    283      -0.9980      2.00000
    284      -0.9513      2.00000
    285      -0.9312      2.00000
    286      -0.8945      2.00000
    287      -0.8504      2.00000
    288      -0.8142      2.00000
    289      -0.7933      2.00000
    290      -0.7759      2.00000
    291      -0.7440      2.00000
    292      -0.7269      2.00000
    293      -0.7180      2.00000
    294      -0.7038      2.00000
    295      -0.6869      2.00000
    296      -0.6603      2.00000
    297      -0.6462      2.00000
    298      -0.6413      2.00000
    299      -0.6306      2.00000
    300      -0.6172      2.00000
    301      -0.5837      2.00000
    302      -0.5640      2.00000
    303      -0.5413      2.00000
    304      -0.5332      2.00000
    305      -0.5312      2.00000
    306      -0.4875      2.00000
    307      -0.4717      2.00000
    308      -0.4643      2.00000
    309      -0.4382      2.00000
    310      -0.4288      2.00000
    311      -0.3937      2.00000
    312      -0.3909      2.00000
    313      -0.3662      2.00000
    314      -0.3559      2.00000
    315      -0.3397      2.00000
    316      -0.3198      2.00000
    317      -0.3111      2.00000
    318      -0.3003      2.00000
    319      -0.2887      2.00000
    320      -0.2672      2.00000
    321      -0.2637      2.00000
    322      -0.2385      2.00000
    323      -0.2276      2.00000
    324      -0.2235      2.00000
    325      -0.2070      2.00000
    326      -0.1990      2.00000
    327      -0.1757      2.00000
    328      -0.1565      2.00000
    329      -0.1365      2.00000
    330      -0.1251      2.00000
    331      -0.1126      2.00000
    332      -0.0950      2.00000
    333      -0.0652      2.00000
    334      -0.0494      2.00000
    335      -0.0289      2.00000
    336      -0.0057      2.00000
    337      -0.0036      2.00000
    338       0.0139      2.00000
    339       0.0315      2.00000
    340       0.0535      2.00000
    341       0.0609      2.00000
    342       0.0800      2.00000
    343       0.1046      2.00000
    344       0.1347      2.00000
    345       0.1657      2.00000
    346       0.1747      2.00000
    347       0.1912      2.00000
    348       0.2103      2.00000
    349       0.2264      2.00000
    350       0.2505      2.00000
    351       0.2548      2.00000
    352       0.2799      2.00000
    353       0.3021      2.00000
    354       0.3287      2.00000
    355       0.3443      2.00000
    356       0.3794      2.00000
    357       0.4059      2.00000
    358       0.4221      2.00000
    359       0.4481      2.00000
    360       0.4797      2.00000
    361       0.4881      2.00000
    362       0.5201      2.00000
    363       0.5552      2.00000
    364       0.5607      2.00000
    365       0.6426      2.00000
    366       0.6754      2.00000
    367       0.6948      2.00000
    368       0.7223      2.00000
    369       0.7439      2.00000
    370       0.8154      2.00000
    371       0.8767      2.00000
    372       0.9277      2.00000
    373       0.9561      2.00000
    374       1.0011      2.00000
    375       1.0211      2.00000
    376       1.0565      2.00000
    377       1.0707      2.00000
    378       1.0897      2.00000
    379       1.0983      2.00000
    380       1.1080      2.00000
    381       1.1320      2.00000
    382       1.1570      2.00000
    383       1.1865      2.00000
    384       1.2028      2.00000
    385       1.2157      2.00000
    386       1.2283      2.00000
    387       1.2312      2.00000
    388       1.2497      2.00000
    389       1.2555      2.00000
    390       1.2633      2.00000
    391       1.2844      2.00000
    392       1.2970      2.00000
    393       1.3250      2.00000
    394       1.3323      2.00000
    395       1.3500      2.00000
    396       1.3618      2.00000
    397       1.3779      2.00000
    398       1.3973      2.00000
    399       1.4161      2.00000
    400       1.4188      2.00000
    401       1.4391      2.00000
    402       1.4491      2.00000
    403       1.4525      2.00000
    404       1.4749      2.00000
    405       1.4786      2.00000
    406       1.4955      2.00000
    407       1.5105      2.00000
    408       1.5185      2.00000
    409       1.5362      2.00000
    410       1.5507      2.00000
    411       1.5660      2.00000
    412       1.5770      2.00000
    413       1.6057      2.00000
    414       1.6165      2.00000
    415       1.6204      2.00000
    416       1.6356      2.00000
    417       1.6657      2.00000
    418       1.6852      2.00000
    419       1.7001      2.00000
    420       1.7126      2.00000
    421       1.7268      2.00000
    422       1.7364      2.00000
    423       1.7573      2.00000
    424       1.7852      2.00000
    425       1.8049      2.00000
    426       1.8147      2.00000
    427       1.8325      2.00000
    428       1.8728      2.00000
    429       1.9305      2.00000
    430       1.9649      2.00000
    431       1.9921      2.00000
    432       2.0396      2.00000
    433       7.0535      0.00000
    434       7.8288      0.00000
    435       7.9445      0.00000
    436       8.0561      0.00000
    437       8.1048      0.00000
    438       8.1957      0.00000
    439       8.2326      0.00000
    440       8.2963      0.00000
    441       8.4041      0.00000
    442       8.4400      0.00000
    443       8.4696      0.00000
    444       8.4827      0.00000
    445       8.5301      0.00000
    446       8.5765      0.00000
    447       8.6207      0.00000
    448       8.6349      0.00000
    449       8.6549      0.00000
    450       8.6910      0.00000
    451       8.7278      0.00000
    452       8.7555      0.00000
    453       8.7632      0.00000
    454       8.7818      0.00000
    455       8.8067      0.00000
    456       8.8318      0.00000
    457       8.8742      0.00000
    458       8.8792      0.00000
    459       8.9065      0.00000
    460       8.9233      0.00000
    461       8.9448      0.00000
    462       8.9517      0.00000
    463       8.9952      0.00000
    464       9.0081      0.00000
    465       9.0256      0.00000
    466       9.0345      0.00000
    467       9.0607      0.00000
    468       9.0917      0.00000
    469       9.1123      0.00000
    470       9.1407      0.00000
    471       9.1454      0.00000
    472       9.1612      0.00000
    473       9.1714      0.00000
    474       9.1954      0.00000
    475       9.1981      0.00000
    476       9.2265      0.00000
    477       9.2311      0.00000
    478       9.2375      0.00000
    479       9.2651      0.00000
    480       9.2799      0.00000
    481       9.2923      0.00000
    482       9.2976      0.00000
    483       9.3187      0.00000
    484       9.3383      0.00000
    485       9.3503      0.00000
    486       9.3603      0.00000
    487       9.3664      0.00000
    488       9.3831      0.00000
    489       9.4044      0.00000
    490       9.4205      0.00000
    491       9.4309      0.00000
    492       9.4435      0.00000
    493       9.4570      0.00000
    494       9.4782      0.00000
    495       9.4986      0.00000
    496       9.5112      0.00000
    497       9.5235      0.00000
    498       9.5363      0.00000
    499       9.5384      0.00000
    500       9.5543      0.00000
    501       9.5681      0.00000
    502       9.5783      0.00000
    503       9.5989      0.00000
    504       9.6029      0.00000
    505       9.6139      0.00000
    506       9.6304      0.00000
    507       9.6472      0.00000
    508       9.6629      0.00000
    509       9.6713      0.00000
    510       9.6855      0.00000
    511       9.6963      0.00000
    512       9.7146      0.00000
    513       9.7296      0.00000
    514       9.7402      0.00000
    515       9.7478      0.00000
    516       9.7687      0.00000
    517       9.8085      0.00000
    518       9.8244      0.00000
    519       9.8345      0.00000
    520       9.8504      0.00000
    521       9.8607      0.00000
    522       9.8768      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2620      2.00000
      2     -36.2441      2.00000
      3     -36.2180      2.00000
      4     -36.2117      2.00000
      5     -36.1613      2.00000
      6     -36.1197      2.00000
      7     -36.1101      2.00000
      8     -36.0804      2.00000
      9     -35.9777      2.00000
     10     -35.9443      2.00000
     11     -35.8612      2.00000
     12     -35.8240      2.00000
     13     -35.8159      2.00000
     14     -35.7978      2.00000
     15     -35.7756      2.00000
     16     -35.7048      2.00000
     17     -35.7038      2.00000
     18     -35.7015      2.00000
     19     -35.6896      2.00000
     20     -35.6882      2.00000
     21     -35.6755      2.00000
     22     -35.5652      2.00000
     23     -35.5615      2.00000
     24     -35.5417      2.00000
     25     -35.5173      2.00000
     26     -35.5143      2.00000
     27     -35.5073      2.00000
     28     -35.4478      2.00000
     29     -35.4419      2.00000
     30     -35.4338      2.00000
     31     -19.4456      2.00000
     32     -18.6562      2.00000
     33     -18.5551      2.00000
     34     -18.4735      2.00000
     35     -18.3920      2.00000
     36     -18.3422      2.00000
     37     -18.3007      2.00000
     38     -18.2727      2.00000
     39     -18.2283      2.00000
     40     -18.2072      2.00000
     41     -18.1249      2.00000
     42     -18.1042      2.00000
     43     -18.0376      2.00000
     44     -18.0268      2.00000
     45     -18.0201      2.00000
     46     -18.0011      2.00000
     47     -17.9852      2.00000
     48     -17.9176      2.00000
     49     -17.8529      2.00000
     50     -17.6460      2.00000
     51     -17.6039      2.00000
     52     -17.4856      2.00000
     53     -17.4819      2.00000
     54     -17.4629      2.00000
     55     -17.4479      2.00000
     56     -17.4359      2.00000
     57     -17.3882      2.00000
     58     -17.3749      2.00000
     59     -17.3506      2.00000
     60     -17.3437      2.00000
     61     -17.3235      2.00000
     62     -17.2975      2.00000
     63     -17.2841      2.00000
     64     -17.2496      2.00000
     65     -17.2386      2.00000
     66     -17.2294      2.00000
     67     -17.2126      2.00000
     68     -17.1971      2.00000
     69     -17.1884      2.00000
     70     -17.1707      2.00000
     71     -17.1692      2.00000
     72     -17.1533      2.00000
     73     -17.1371      2.00000
     74     -17.1274      2.00000
     75     -17.1076      2.00000
     76     -17.0914      2.00000
     77     -17.0793      2.00000
     78     -17.0644      2.00000
     79     -17.0554      2.00000
     80     -17.0487      2.00000
     81     -17.0360      2.00000
     82     -17.0232      2.00000
     83     -17.0209      2.00000
     84     -17.0014      2.00000
     85     -16.9864      2.00000
     86     -16.9793      2.00000
     87     -16.9751      2.00000
     88     -16.9728      2.00000
     89     -16.9560      2.00000
     90     -16.9524      2.00000
     91     -16.9366      2.00000
     92     -16.9224      2.00000
     93     -16.9183      2.00000
     94     -16.9147      2.00000
     95     -16.8895      2.00000
     96     -16.8804      2.00000
     97     -16.8694      2.00000
     98     -16.8604      2.00000
     99     -16.8454      2.00000
    100     -16.8406      2.00000
    101     -16.8358      2.00000
    102     -16.8179      2.00000
    103     -16.8158      2.00000
    104     -16.7961      2.00000
    105     -16.7836      2.00000
    106     -16.7790      2.00000
    107     -16.7774      2.00000
    108     -16.7677      2.00000
    109     -16.7555      2.00000
    110     -16.7505      2.00000
    111     -16.7415      2.00000
    112     -16.7365      2.00000
    113     -16.7177      2.00000
    114     -16.7112      2.00000
    115     -16.7047      2.00000
    116     -16.6985      2.00000
    117     -16.6829      2.00000
    118     -16.6739      2.00000
    119     -16.6662      2.00000
    120     -16.6455      2.00000
    121     -16.6328      2.00000
    122     -16.6275      2.00000
    123     -16.6066      2.00000
    124     -16.5961      2.00000
    125     -16.5945      2.00000
    126     -16.5828      2.00000
    127     -16.5757      2.00000
    128     -16.5630      2.00000
    129     -16.5530      2.00000
    130     -16.5512      2.00000
    131     -16.5372      2.00000
    132     -16.4997      2.00000
    133     -16.4769      2.00000
    134     -16.4490      2.00000
    135     -16.4403      2.00000
    136     -16.4103      2.00000
    137     -16.4056      2.00000
    138     -16.3724      2.00000
    139     -16.3456      2.00000
    140     -15.7627      2.00000
    141     -15.7028      2.00000
    142     -15.6407      2.00000
    143     -15.5895      2.00000
    144     -15.5297      2.00000
    145     -15.4838      2.00000
    146     -15.4776      2.00000
    147     -15.4521      2.00000
    148     -15.4228      2.00000
    149     -15.4165      2.00000
    150     -15.3860      2.00000
    151     -15.3699      2.00000
    152     -15.3573      2.00000
    153     -15.3494      2.00000
    154     -15.3269      2.00000
    155     -15.3193      2.00000
    156     -15.3088      2.00000
    157     -15.2873      2.00000
    158     -15.2417      2.00000
    159     -15.2266      2.00000
    160     -15.2179      2.00000
    161     -15.2134      2.00000
    162     -15.2023      2.00000
    163     -15.1898      2.00000
    164     -15.1780      2.00000
    165     -15.1721      2.00000
    166     -15.1691      2.00000
    167     -15.1566      2.00000
    168     -15.1374      2.00000
    169     -15.1084      2.00000
    170     -15.0959      2.00000
    171     -15.0905      2.00000
    172     -15.0779      2.00000
    173     -15.0549      2.00000
    174     -15.0471      2.00000
    175     -15.0376      2.00000
    176     -15.0118      2.00000
    177     -15.0022      2.00000
    178     -14.9880      2.00000
    179     -14.9827      2.00000
    180     -14.9561      2.00000
    181     -14.9357      2.00000
    182     -14.9245      2.00000
    183     -14.9140      2.00000
    184     -14.8955      2.00000
    185     -14.8867      2.00000
    186     -14.8687      2.00000
    187     -14.8575      2.00000
    188     -14.8422      2.00000
    189     -14.8303      2.00000
    190     -14.7993      2.00000
    191     -14.7689      2.00000
    192     -14.7601      2.00000
    193     -14.7390      2.00000
    194     -14.7287      2.00000
    195     -14.5908      2.00000
    196     -14.5342      2.00000
    197     -14.4707      2.00000
    198     -14.4643      2.00000
    199      -7.4428      2.00000
    200      -5.3985      2.00000
    201      -5.3021      2.00000
    202      -5.2081      2.00000
    203      -5.1077      2.00000
    204      -5.0732      2.00000
    205      -4.9978      2.00000
    206      -4.9934      2.00000
    207      -4.9658      2.00000
    208      -4.9444      2.00000
    209      -4.8837      2.00000
    210      -4.8037      2.00000
    211      -4.7919      2.00000
    212      -4.7514      2.00000
    213      -4.7070      2.00000
    214      -4.6806      2.00000
    215      -4.6627      2.00000
    216      -4.6057      2.00000
    217      -4.5405      2.00000
    218      -3.6785      2.00000
    219      -3.5153      2.00000
    220      -3.3757      2.00000
    221      -3.2609      2.00000
    222      -3.2311      2.00000
    223      -3.1380      2.00000
    224      -3.1145      2.00000
    225      -3.0866      2.00000
    226      -3.0612      2.00000
    227      -3.0496      2.00000
    228      -3.0127      2.00000
    229      -2.9856      2.00000
    230      -2.9648      2.00000
    231      -2.9597      2.00000
    232      -2.9497      2.00000
    233      -2.9382      2.00000
    234      -2.8951      2.00000
    235      -2.8615      2.00000
    236      -2.8488      2.00000
    237      -2.8019      2.00000
    238      -2.7866      2.00000
    239      -2.7643      2.00000
    240      -2.7453      2.00000
    241      -2.7373      2.00000
    242      -2.7351      2.00000
    243      -2.7201      2.00000
    244      -2.7188      2.00000
    245      -2.6846      2.00000
    246      -2.6671      2.00000
    247      -2.6557      2.00000
    248      -2.6331      2.00000
    249      -2.6296      2.00000
    250      -2.6059      2.00000
    251      -2.5942      2.00000
    252      -2.5670      2.00000
    253      -2.5525      2.00000
    254      -2.5468      2.00000
    255      -2.5180      2.00000
    256      -2.4987      2.00000
    257      -2.4828      2.00000
    258      -2.4487      2.00000
    259      -2.4292      2.00000
    260      -2.4130      2.00000
    261      -2.3906      2.00000
    262      -2.3808      2.00000
    263      -2.3475      2.00000
    264      -2.3325      2.00000
    265      -2.2881      2.00000
    266      -2.2761      2.00000
    267      -2.2368      2.00000
    268      -2.2228      2.00000
    269      -2.1980      2.00000
    270      -2.1806      2.00000
    271      -2.1484      2.00000
    272      -2.1269      2.00000
    273      -2.0912      2.00000
    274      -2.0657      2.00000
    275      -2.0276      2.00000
    276      -1.9781      2.00000
    277      -1.9107      2.00000
    278      -1.6618      2.00000
    279      -1.2233      2.00000
    280      -1.1472      2.00000
    281      -1.0549      2.00000
    282      -1.0457      2.00000
    283      -1.0013      2.00000
    284      -0.9529      2.00000
    285      -0.9520      2.00000
    286      -0.8716      2.00000
    287      -0.8452      2.00000
    288      -0.8065      2.00000
    289      -0.7909      2.00000
    290      -0.7796      2.00000
    291      -0.7557      2.00000
    292      -0.7286      2.00000
    293      -0.7158      2.00000
    294      -0.7076      2.00000
    295      -0.6999      2.00000
    296      -0.6803      2.00000
    297      -0.6681      2.00000
    298      -0.6290      2.00000
    299      -0.6232      2.00000
    300      -0.6156      2.00000
    301      -0.6016      2.00000
    302      -0.5633      2.00000
    303      -0.5499      2.00000
    304      -0.5314      2.00000
    305      -0.5204      2.00000
    306      -0.4971      2.00000
    307      -0.4604      2.00000
    308      -0.4417      2.00000
    309      -0.4389      2.00000
    310      -0.4188      2.00000
    311      -0.3887      2.00000
    312      -0.3762      2.00000
    313      -0.3631      2.00000
    314      -0.3506      2.00000
    315      -0.3411      2.00000
    316      -0.3169      2.00000
    317      -0.3067      2.00000
    318      -0.3032      2.00000
    319      -0.2857      2.00000
    320      -0.2767      2.00000
    321      -0.2671      2.00000
    322      -0.2358      2.00000
    323      -0.2280      2.00000
    324      -0.2136      2.00000
    325      -0.2038      2.00000
    326      -0.1896      2.00000
    327      -0.1818      2.00000
    328      -0.1520      2.00000
    329      -0.1387      2.00000
    330      -0.1275      2.00000
    331      -0.1171      2.00000
    332      -0.1099      2.00000
    333      -0.0897      2.00000
    334      -0.0575      2.00000
    335      -0.0354      2.00000
    336      -0.0054      2.00000
    337       0.0030      2.00000
    338       0.0194      2.00000
    339       0.0536      2.00000
    340       0.0588      2.00000
    341       0.0675      2.00000
    342       0.0877      2.00000
    343       0.1036      2.00000
    344       0.1365      2.00000
    345       0.1515      2.00000
    346       0.1780      2.00000
    347       0.2070      2.00000
    348       0.2137      2.00000
    349       0.2236      2.00000
    350       0.2440      2.00000
    351       0.2574      2.00000
    352       0.2839      2.00000
    353       0.2986      2.00000
    354       0.3383      2.00000
    355       0.3435      2.00000
    356       0.3800      2.00000
    357       0.4086      2.00000
    358       0.4200      2.00000
    359       0.4457      2.00000
    360       0.4763      2.00000
    361       0.4946      2.00000
    362       0.5258      2.00000
    363       0.5479      2.00000
    364       0.5614      2.00000
    365       0.6464      2.00000
    366       0.6721      2.00000
    367       0.6990      2.00000
    368       0.7204      2.00000
    369       0.7218      2.00000
    370       0.8638      2.00000
    371       0.8868      2.00000
    372       0.9150      2.00000
    373       0.9616      2.00000
    374       1.0083      2.00000
    375       1.0232      2.00000
    376       1.0361      2.00000
    377       1.0663      2.00000
    378       1.0752      2.00000
    379       1.0891      2.00000
    380       1.1096      2.00000
    381       1.1349      2.00000
    382       1.1657      2.00000
    383       1.1966      2.00000
    384       1.2042      2.00000
    385       1.2157      2.00000
    386       1.2324      2.00000
    387       1.2345      2.00000
    388       1.2387      2.00000
    389       1.2605      2.00000
    390       1.2666      2.00000
    391       1.2824      2.00000
    392       1.3045      2.00000
    393       1.3196      2.00000
    394       1.3378      2.00000
    395       1.3583      2.00000
    396       1.3813      2.00000
    397       1.3902      2.00000
    398       1.4006      2.00000
    399       1.4120      2.00000
    400       1.4243      2.00000
    401       1.4270      2.00000
    402       1.4406      2.00000
    403       1.4530      2.00000
    404       1.4683      2.00000
    405       1.4734      2.00000
    406       1.4909      2.00000
    407       1.4971      2.00000
    408       1.5201      2.00000
    409       1.5243      2.00000
    410       1.5470      2.00000
    411       1.5659      2.00000
    412       1.5853      2.00000
    413       1.6031      2.00000
    414       1.6121      2.00000
    415       1.6165      2.00000
    416       1.6256      2.00000
    417       1.6527      2.00000
    418       1.6836      2.00000
    419       1.6976      2.00000
    420       1.7092      2.00000
    421       1.7280      2.00000
    422       1.7431      2.00000
    423       1.7621      2.00000
    424       1.7795      2.00000
    425       1.8027      2.00000
    426       1.8208      2.00000
    427       1.8329      2.00000
    428       1.8759      2.00000
    429       1.9312      2.00000
    430       1.9682      2.00000
    431       1.9902      2.00000
    432       2.0393      2.00000
    433       7.0113      0.00000
    434       7.8850      0.00000
    435       7.9243      0.00000
    436       8.0398      0.00000
    437       8.0882      0.00000
    438       8.1548      0.00000
    439       8.2599      0.00000
    440       8.3385      0.00000
    441       8.3972      0.00000
    442       8.4732      0.00000
    443       8.4930      0.00000
    444       8.5107      0.00000
    445       8.5387      0.00000
    446       8.5676      0.00000
    447       8.5993      0.00000
    448       8.6173      0.00000
    449       8.6512      0.00000
    450       8.6607      0.00000
    451       8.6791      0.00000
    452       8.7244      0.00000
    453       8.7567      0.00000
    454       8.7949      0.00000
    455       8.8243      0.00000
    456       8.8331      0.00000
    457       8.8648      0.00000
    458       8.8786      0.00000
    459       8.8967      0.00000
    460       8.9321      0.00000
    461       8.9567      0.00000
    462       8.9765      0.00000
    463       9.0012      0.00000
    464       9.0082      0.00000
    465       9.0194      0.00000
    466       9.0431      0.00000
    467       9.0685      0.00000
    468       9.0950      0.00000
    469       9.1051      0.00000
    470       9.1313      0.00000
    471       9.1490      0.00000
    472       9.1587      0.00000
    473       9.1678      0.00000
    474       9.1979      0.00000
    475       9.2070      0.00000
    476       9.2272      0.00000
    477       9.2301      0.00000
    478       9.2428      0.00000
    479       9.2503      0.00000
    480       9.2729      0.00000
    481       9.2775      0.00000
    482       9.2928      0.00000
    483       9.3248      0.00000
    484       9.3256      0.00000
    485       9.3479      0.00000
    486       9.3602      0.00000
    487       9.3668      0.00000
    488       9.3835      0.00000
    489       9.3992      0.00000
    490       9.4182      0.00000
    491       9.4283      0.00000
    492       9.4362      0.00000
    493       9.4653      0.00000
    494       9.4741      0.00000
    495       9.4923      0.00000
    496       9.5103      0.00000
    497       9.5219      0.00000
    498       9.5429      0.00000
    499       9.5507      0.00000
    500       9.5677      0.00000
    501       9.5771      0.00000
    502       9.5850      0.00000
    503       9.5970      0.00000
    504       9.6053      0.00000
    505       9.6144      0.00000
    506       9.6268      0.00000
    507       9.6500      0.00000
    508       9.6643      0.00000
    509       9.6884      0.00000
    510       9.6986      0.00000
    511       9.7092      0.00000
    512       9.7180      0.00000
    513       9.7221      0.00000
    514       9.7507      0.00000
    515       9.7650      0.00000
    516       9.7810      0.00000
    517       9.7942      0.00000
    518       9.8217      0.00000
    519       9.8318      0.00000
    520       9.8523      0.00000
    521       9.8577      0.00000
    522       9.8696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.336   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.156  -0.020   0.060   0.040
 -0.087  -0.082   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.156  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16910.16850-16798.93255-15838.35854    43.70177   -14.97740   -39.57126
  Hartree  5577.65009  5619.69916  6111.73652    15.35772     3.30057   -16.81475
  E(xc)   -4053.66415 -4053.14852 -4048.85269     0.18550    -0.20636    -0.08608
  Local   -1942.77740 -2073.83153 -3480.83363   -47.21631     0.15676    50.21381
  n-local -2183.52642 -2182.49751 -2200.18012     1.59274     0.72322    -0.41371
  augment  1164.20529  1162.63470  1165.84629    -0.96859     0.63622     0.50240
  Kinetic 15136.25194 15111.53725 15075.52484   -16.47707     9.52545     5.79727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.12567   -50.63553   -51.21385    -3.82424    -0.84155    -0.37232
  in kB     -47.06079   -49.51512   -50.08064    -3.73962    -0.82293    -0.36408
  external pressure =      -48.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.389E+01 0.966E+02   -.113E+03 0.564E+01 -.123E+03   0.178E+02 -.952E+01 0.266E+02   -.342E-04 -.805E-04 0.233E-03
   0.105E+03 -.393E+00 0.108E+03   -.125E+03 0.776E+01 -.134E+03   0.204E+02 -.739E+01 0.264E+02   0.116E-03 0.576E-04 0.305E-04
   0.106E+03 0.805E+00 0.905E+02   -.124E+03 0.899E+01 -.116E+03   0.176E+02 -.982E+01 0.253E+02   -.499E-03 0.192E-04 -.330E-03
   -.903E+02 -.758E+00 -.989E+02   0.106E+03 -.106E+02 0.126E+03   -.162E+02 0.113E+02 -.268E+02   -.147E-04 -.648E-04 0.177E-03
   -.106E+03 -.597E+01 -.103E+03   0.125E+03 -.336E+01 0.130E+03   -.186E+02 0.938E+01 -.272E+02   0.412E-03 -.554E-04 0.171E-03
   -.884E+02 -.215E+01 -.104E+03   0.105E+03 -.841E+01 0.132E+03   -.166E+02 0.106E+02 -.275E+02   0.162E-03 -.668E-04 0.364E-03
   -.501E+02 0.792E+02 0.967E+02   0.511E+02 -.992E+02 -.123E+03   -.920E+00 0.200E+02 0.266E+02   0.104E-03 0.196E-04 0.208E-03
   -.608E+02 0.855E+02 0.107E+03   0.650E+02 -.106E+03 -.133E+03   -.414E+01 0.210E+02 0.267E+02   -.231E-04 -.200E-03 -.338E-03
   -.560E+02 0.901E+02 0.862E+02   0.566E+02 -.110E+03 -.111E+03   -.655E+00 0.203E+02 0.249E+02   0.289E-03 -.300E-03 0.157E-04
   0.462E+02 -.739E+02 -.918E+02   -.446E+02 0.934E+02 0.118E+03   -.164E+01 -.194E+02 -.265E+02   0.371E-04 -.617E-05 0.833E-04
   0.653E+02 -.842E+02 -.103E+03   -.675E+02 0.105E+03 0.130E+03   0.215E+01 -.204E+02 -.272E+02   -.236E-03 0.455E-03 0.225E-03
   0.450E+02 -.755E+02 -.104E+03   -.443E+02 0.952E+02 0.131E+03   -.746E+00 -.197E+02 -.274E+02   -.145E-04 0.168E-03 0.369E-03
   -.422E+02 -.822E+02 0.970E+02   0.591E+02 0.923E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.654E-04 0.675E-04 0.245E-03
   -.455E+02 -.860E+02 0.106E+03   0.631E+02 0.965E+02 -.133E+03   -.177E+02 -.105E+02 0.274E+02   -.284E-04 -.463E-05 -.203E-03
   -.467E+02 -.892E+02 0.952E+02   0.637E+02 0.992E+02 -.121E+03   -.171E+02 -.101E+02 0.257E+02   0.160E-03 0.371E-03 -.177E-03
   0.402E+02 0.760E+02 -.104E+03   -.573E+02 -.833E+02 0.132E+03   0.171E+02 0.728E+01 -.274E+02   0.996E-04 0.815E-04 0.102E-04
   0.466E+02 0.883E+02 -.960E+02   -.639E+02 -.981E+02 0.123E+03   0.173E+02 0.977E+01 -.273E+02   0.537E-04 -.376E-03 0.455E-04
   0.412E+02 0.769E+02 -.106E+03   -.585E+02 -.858E+02 0.133E+03   0.173E+02 0.898E+01 -.277E+02   -.160E-03 -.967E-04 0.384E-03
   -.916E+02 -.615E+01 0.981E+02   0.109E+03 -.276E+01 -.125E+03   -.175E+02 0.890E+01 0.272E+02   -.215E-04 0.776E-04 -.605E-04
   -.911E+02 -.699E+01 0.105E+03   0.107E+03 -.344E+01 -.134E+03   -.157E+02 0.105E+02 0.285E+02   0.345E-03 -.404E-03 -.950E-03
   -.933E+02 -.271E+01 0.972E+02   0.110E+03 -.688E+01 -.124E+03   -.172E+02 0.957E+01 0.262E+02   0.152E-03 0.141E-03 0.151E-03
   0.848E+02 -.911E+00 -.105E+03   -.101E+03 0.116E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   -.529E-04 0.156E-03 0.128E-03
   0.906E+02 -.961E+01 -.862E+02   -.105E+03 0.209E+02 0.113E+03   0.149E+02 -.113E+02 -.271E+02   -.337E-04 -.246E-03 -.258E-03
   0.855E+02 0.323E+01 -.106E+03   -.102E+03 0.714E+01 0.134E+03   0.165E+02 -.104E+02 -.281E+02   -.221E-03 0.301E-04 0.239E-04
   0.537E+02 -.792E+02 0.976E+02   -.543E+02 0.994E+02 -.125E+03   0.624E+00 -.202E+02 0.271E+02   -.698E-04 -.874E-04 -.400E-04
   0.572E+02 -.744E+02 0.104E+03   -.560E+02 0.936E+02 -.132E+03   -.130E+01 -.192E+02 0.281E+02   0.237E-03 0.607E-03 -.545E-03
   0.505E+02 -.797E+02 0.975E+02   -.506E+02 0.994E+02 -.124E+03   0.136E+00 -.197E+02 0.265E+02   -.189E-03 0.586E-04 0.142E-03
   -.436E+02 0.748E+02 -.105E+03   0.421E+02 -.940E+02 0.132E+03   0.145E+01 0.193E+02 -.272E+02   -.938E-04 -.834E-04 0.958E-04
   -.428E+02 0.815E+02 -.810E+02   0.401E+02 -.101E+03 0.107E+03   0.263E+01 0.191E+02 -.262E+02   0.306E-03 -.101E-04 -.494E-03
   -.458E+02 0.749E+02 -.106E+03   0.448E+02 -.946E+02 0.134E+03   0.102E+01 0.197E+02 -.282E+02   0.103E-03 -.194E-03 0.119E-03
   0.411E+02 0.858E+02 0.976E+02   -.578E+02 -.979E+02 -.124E+03   0.167E+02 0.121E+02 0.268E+02   0.125E-03 0.112E-04 -.468E-04
   0.468E+02 0.834E+02 0.103E+03   -.640E+02 -.936E+02 -.130E+03   0.172E+02 0.100E+02 0.263E+02   -.697E-04 -.125E-03 -.207E-03
   0.451E+02 0.829E+02 0.950E+02   -.622E+02 -.931E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   0.441E-04 -.194E-03 0.143E-03
   -.441E+02 -.749E+02 -.105E+03   0.617E+02 0.838E+02 0.132E+03   -.176E+02 -.889E+01 -.270E+02   0.137E-03 -.413E-04 0.126E-03
   -.515E+02 -.582E+02 -.911E+02   0.687E+02 0.660E+02 0.117E+03   -.171E+02 -.785E+01 -.259E+02   -.643E-03 0.110E-03 -.897E-03
   -.427E+02 -.788E+02 -.105E+03   0.603E+02 0.882E+02 0.133E+03   -.177E+02 -.937E+01 -.280E+02   0.916E-04 0.147E-03 -.252E-04
   -.654E+02 -.236E+02 -.516E+01   0.912E+02 0.427E+02 0.552E+01   -.257E+02 -.191E+02 -.359E+00   -.364E-04 -.850E-04 -.874E-04
   -.696E+02 -.246E+02 0.621E+01   0.952E+02 0.446E+02 -.569E+01   -.256E+02 -.200E+02 -.471E+00   0.134E-03 0.166E-03 0.277E-04
   -.642E+02 -.238E+02 -.568E+01   0.902E+02 0.428E+02 0.625E+01   -.259E+02 -.190E+02 -.559E+00   -.298E-03 -.435E-03 -.577E-04
   0.642E+02 0.243E+02 -.339E+00   -.901E+02 -.431E+02 0.123E+00   0.260E+02 0.189E+02 0.216E+00   -.155E-03 -.929E-04 -.109E-03
   0.725E+02 0.252E+02 0.822E+01   -.979E+02 -.457E+02 -.909E+01   0.253E+02 0.205E+02 0.880E+00   0.365E-03 0.654E-03 0.293E-03
   0.634E+02 0.240E+02 -.178E+01   -.892E+02 -.433E+02 0.188E+01   0.258E+02 0.192E+02 -.111E+00   0.692E-04 0.953E-04 0.859E-04
   0.522E+02 -.414E+02 -.499E+01   -.817E+02 0.542E+02 0.514E+01   0.294E+02 -.128E+02 -.149E+00   0.111E-03 -.212E-04 -.781E-04
   0.566E+02 -.324E+02 0.601E+01   -.863E+02 0.449E+02 -.630E+01   0.298E+02 -.125E+02 0.334E+00   -.252E-03 0.233E-03 0.123E-03
   0.514E+02 -.457E+02 -.388E+01   -.809E+02 0.586E+02 0.445E+01   0.294E+02 -.130E+02 -.566E+00   0.588E-03 -.659E-04 -.124E-03
   -.521E+02 0.483E+02 -.183E+01   0.812E+02 -.610E+02 0.159E+01   -.291E+02 0.127E+02 0.228E+00   0.154E-03 -.118E-04 -.869E-04
   -.545E+02 0.316E+02 0.904E+01   0.853E+02 -.427E+02 -.974E+01   -.307E+02 0.110E+02 0.710E+00   -.503E-03 -.128E-03 0.155E-03
   -.529E+02 0.434E+02 -.224E+01   0.825E+02 -.561E+02 0.227E+01   -.295E+02 0.127E+02 -.300E-01   -.129E-03 0.367E-06 0.800E-04
   0.112E+02 0.661E+02 -.778E+00   -.749E+01 -.980E+02 0.564E+00   -.371E+01 0.318E+02 0.207E+00   -.452E-04 0.819E-04 -.781E-04
   -.538E+01 0.642E+02 0.138E+02   0.105E+02 -.960E+02 -.141E+02   -.506E+01 0.317E+02 0.223E+00   0.101E-03 -.120E-03 0.186E-03
   0.112E+02 0.684E+02 -.389E+01   -.757E+01 -.100E+03 0.410E+01   -.362E+01 0.319E+02 -.199E+00   -.276E-03 0.519E-03 -.131E-03
   -.908E+01 -.692E+02 -.979E+01   0.555E+01 0.101E+03 0.104E+02   0.353E+01 -.319E+02 -.580E+00   -.168E-04 0.168E-03 -.960E-04
   -.201E+01 -.683E+02 0.292E+01   -.360E+01 0.101E+03 -.303E+01   0.558E+01 -.321E+02 0.113E+00   0.150E-03 -.102E-02 0.126E-03
   -.103E+02 -.670E+02 -.418E+01   0.650E+01 0.989E+02 0.457E+01   0.378E+01 -.319E+02 -.398E+00   0.810E-04 -.938E-04 0.875E-04
   -.859E+02 0.126E+02 -.331E-01   0.114E+03 0.222E+01 -.892E+00   -.285E+02 -.148E+02 0.923E+00   0.189E-04 0.169E-04 0.113E-03
   -.852E+02 0.578E+01 0.308E+02   0.113E+03 0.939E+01 -.346E+02   -.281E+02 -.152E+02 0.371E+01   -.180E-03 -.222E-03 -.119E-03
   -.869E+02 0.115E+02 -.758E+00   0.115E+03 0.350E+01 -.502E-02   -.285E+02 -.150E+02 0.767E+00   -.109E-03 -.927E-04 0.208E-04
   0.847E+02 -.163E+02 -.152E+01   -.113E+03 0.156E+01 0.632E+00   0.285E+02 0.147E+02 0.901E+00   -.483E-04 0.394E-04 0.343E-06
   0.648E+02 0.412E+01 -.101E+02   -.908E+02 -.210E+02 0.120E+02   0.260E+02 0.168E+02 -.191E+01   -.115E-03 0.334E-04 -.192E-03
   0.858E+02 -.137E+02 -.783E-01   -.114E+03 -.113E+01 -.358E+00   0.284E+02 0.148E+02 0.435E+00   -.155E-04 0.522E-04 0.251E-03
   0.326E+02 -.802E+02 0.147E+01   -.596E+02 0.974E+02 -.255E+01   0.270E+02 -.172E+02 0.107E+01   -.208E-04 0.168E-04 0.112E-03
   0.387E+02 -.733E+02 0.161E+02   -.661E+02 0.902E+02 -.188E+02   0.274E+02 -.168E+02 0.269E+01   0.820E-04 0.404E-04 -.278E-03
   0.332E+02 -.818E+02 0.175E+01   -.605E+02 0.992E+02 -.282E+01   0.272E+02 -.173E+02 0.109E+01   0.290E-04 0.898E-04 0.287E-04
   -.332E+02 0.848E+02 -.896E+00   0.604E+02 -.102E+03 0.214E-01   -.272E+02 0.176E+02 0.895E+00   -.446E-04 -.646E-04 -.353E-04
   -.460E+02 0.589E+02 -.254E+01   0.739E+02 -.730E+02 0.410E+01   -.279E+02 0.142E+02 -.157E+01   0.261E-04 0.144E-03 -.998E-04
   -.312E+02 0.810E+02 -.301E+01   0.582E+02 -.983E+02 0.291E+01   -.271E+02 0.172E+02 0.102E+00   -.440E-04 -.547E-04 0.251E-03
   0.550E+02 0.679E+02 -.470E+01   -.565E+02 -.100E+03 0.439E+01   0.146E+01 0.321E+02 0.311E+00   -.764E-05 -.236E-04 0.125E-03
   0.603E+02 0.733E+02 0.341E+01   -.623E+02 -.105E+03 -.336E+01   0.188E+01 0.320E+02 -.272E-01   -.156E-03 -.260E-03 -.167E-03
   0.538E+02 0.683E+02 -.185E+01   -.552E+02 -.100E+03 0.166E+01   0.139E+01 0.322E+02 0.209E+00   -.673E-04 0.142E-04 -.651E-04
   -.535E+02 -.665E+02 0.920E+01   0.550E+02 0.984E+02 -.116E+02   -.144E+01 -.319E+02 0.246E+01   0.102E-03 -.386E-04 0.165E-04
   -.401E+02 -.580E+02 0.101E+02   0.397E+02 0.896E+02 -.108E+02   0.399E+00 -.317E+02 0.671E+00   0.218E-04 -.183E-04 -.131E-03
   -.546E+02 -.680E+02 0.124E+01   0.560E+02 0.100E+03 -.199E+01   -.137E+01 -.321E+02 0.754E+00   0.495E-04 -.268E-04 0.250E-03
   -.196E+00 0.260E+00 0.271E+02   0.226E+00 -.283E-01 -.601E+02   -.297E-01 -.231E+00 0.329E+02   -.187E-05 0.166E-06 0.975E-04
   -.320E+02 -.690E+02 0.144E+02   0.430E+02 0.957E+02 -.285E+02   -.109E+02 -.264E+02 0.138E+02   -.141E-03 -.137E-03 0.221E-03
   0.308E+00 0.838E+00 0.401E+02   -.488E+00 -.883E+00 -.729E+02   0.180E+00 0.505E-01 0.328E+02   0.371E-04 -.172E-04 -.837E-04
   0.655E+00 -.109E+01 0.191E+02   -.530E+00 0.206E+01 -.520E+02   -.128E+00 -.976E+00 0.329E+02   -.252E-04 -.242E-04 0.345E-04
   0.130E+02 0.273E+02 -.412E+01   -.317E+02 -.620E+02 -.546E+01   0.187E+02 0.347E+02 0.968E+01   0.116E-03 0.338E-04 -.963E-04
   -.396E-01 0.442E+00 0.308E+02   -.105E-01 -.418E+00 -.638E+02   0.497E-01 -.248E-01 0.329E+02   -.416E-06 0.837E-05 0.245E-03
   0.105E+03 0.450E+02 -.386E+01   -.103E+03 -.458E+02 0.390E+01   -.193E+01 0.825E+00 -.258E-01   0.208E-04 0.458E-04 -.378E-03
   0.109E+03 0.645E+02 0.966E+01   -.106E+03 -.643E+02 -.994E+01   -.263E+01 -.414E+00 0.287E+00   0.267E-03 0.377E-03 0.213E-03
   0.109E+03 0.505E+02 0.126E+02   -.107E+03 -.513E+02 -.119E+02   -.192E+01 0.751E+00 -.725E+00   0.176E-04 -.502E-03 -.301E-03
   -.109E+03 -.478E+02 -.846E+01   0.107E+03 0.485E+02 0.805E+01   0.198E+01 -.788E+00 0.416E+00   0.128E-04 -.394E-03 -.154E-03
   -.112E+03 -.557E+02 0.419E+01   0.109E+03 0.548E+02 -.372E+01   0.280E+01 0.912E+00 -.448E+00   -.229E-03 0.850E-03 0.703E-03
   -.109E+03 -.488E+02 0.729E+01   0.107E+03 0.496E+02 -.678E+01   0.198E+01 -.766E+00 -.501E+00   0.533E-04 0.170E-03 -.688E-04
   -.953E+02 0.700E+02 -.213E+01   0.950E+02 -.678E+02 0.217E+01   0.320E+00 -.213E+01 -.295E-01   -.152E-04 0.985E-05 -.389E-03
   -.892E+02 0.476E+02 0.174E+02   0.893E+02 -.459E+02 -.179E+02   -.764E-01 -.170E+01 0.473E+00   -.224E-03 -.466E-03 0.411E-03
   -.960E+02 0.712E+02 0.123E+02   0.959E+02 -.691E+02 -.116E+02   0.141E+00 -.204E+01 -.684E+00   0.515E-03 0.103E-03 -.212E-03
   0.899E+02 -.759E+02 -.951E+01   -.897E+02 0.738E+02 0.909E+01   -.189E+00 0.212E+01 0.423E+00   0.283E-03 0.153E-03 -.257E-03
   0.133E+03 -.760E+02 0.792E+01   -.129E+03 0.735E+02 -.759E+01   -.365E+01 0.252E+01 -.321E+00   -.630E-03 -.237E-03 0.387E-03
   0.955E+02 -.692E+02 0.575E+01   -.952E+02 0.672E+02 -.525E+01   -.301E+00 0.208E+01 -.491E+00   -.185E-03 -.506E-04 -.828E-04
   -.111E+02 -.118E+03 -.111E+01   0.945E+01 0.117E+03 0.120E+01   0.163E+01 0.135E+01 -.797E-01   -.103E-05 -.428E-04 -.374E-03
   0.188E+02 -.104E+03 0.143E+02   -.194E+02 0.103E+03 -.149E+02   0.609E+00 0.124E+01 0.515E+00   0.428E-03 0.108E-03 0.220E-03
   -.979E+01 -.118E+03 0.133E+02   0.812E+01 0.117E+03 -.126E+02   0.165E+01 0.120E+01 -.657E+00   -.387E-03 0.336E-03 -.339E-03
   0.137E+02 0.115E+03 -.157E+02   -.120E+02 -.113E+03 0.151E+02   -.173E+01 -.127E+01 0.617E+00   -.318E-03 0.166E-03 -.174E-03
   -.250E+02 0.134E+03 0.840E+01   0.244E+02 -.130E+03 -.824E+01   0.500E+00 -.386E+01 -.151E+00   0.964E-03 -.469E-03 0.482E-03
   0.123E+02 0.118E+03 0.598E+01   -.107E+02 -.117E+03 -.546E+01   -.165E+01 -.131E+01 -.508E+00   0.104E-03 -.113E-03 -.850E-04
   0.283E+00 0.241E+01 -.606E+02   0.397E-01 -.249E+01 0.601E+02   -.314E+00 0.624E-01 0.499E+00   0.112E-03 0.930E-04 0.364E-03
   -.718E+01 0.448E+01 -.463E+02   0.697E+01 -.448E+01 0.469E+02   0.224E+00 -.145E-01 -.577E+00   0.542E-04 0.536E-04 -.396E-03
   0.133E+01 0.128E+01 -.555E+02   -.128E+01 -.126E+01 0.559E+02   -.492E-01 -.228E-01 -.332E+00   -.686E-05 -.340E-04 -.202E-04
   0.236E+01 0.147E+02 0.406E+02   -.232E+01 -.144E+02 -.413E+02   -.720E-01 -.271E+00 0.705E+00   -.134E-03 0.467E-04 -.902E-04
   0.106E+01 -.380E+01 0.604E+02   -.134E+01 0.381E+01 -.596E+02   0.251E+00 -.811E-02 -.733E+00   -.386E-03 0.997E-04 0.673E-03
   -.330E+00 -.105E+00 0.489E+02   0.356E+00 0.103E+00 -.488E+02   -.264E-01 0.327E-02 -.543E-01   0.168E-04 0.123E-04 0.860E-04
   0.481E+01 0.157E+01 -.664E+02   -.469E+01 -.156E+01 0.662E+02   -.124E+00 -.134E-01 0.177E+00   -.302E-04 0.308E-04 -.239E-03
   0.603E+01 -.128E+02 -.408E+02   -.633E+01 0.126E+02 0.404E+02   0.257E+00 0.211E+00 0.423E+00   -.559E-03 -.253E-03 -.729E-03
   0.587E+00 0.188E+01 -.428E+02   -.581E+00 -.186E+01 0.437E+02   -.361E-02 -.224E-01 -.916E+00   0.658E-06 0.239E-04 -.972E-04
   -.570E+01 0.195E+01 0.400E+02   0.568E+01 -.197E+01 -.404E+02   0.202E-01 0.185E-01 0.437E+00   -.341E-05 -.268E-04 -.368E-03
   -.129E+02 0.215E+02 0.540E+02   0.128E+02 -.212E+02 -.549E+02   0.497E-01 -.283E+00 0.916E+00   0.188E-03 0.399E-03 -.377E-03
   -.143E+01 -.216E+01 0.610E+02   0.138E+01 0.215E+01 -.603E+02   0.417E-01 0.142E-01 -.655E+00   -.814E-05 -.339E-04 0.267E-03
   0.103E+02 0.407E+02 -.193E+01   -.112E+02 -.399E+02 0.206E+01   0.974E+00 -.727E+00 -.644E-01   -.284E-04 0.586E-04 0.182E-03
   0.754E+01 0.292E+02 0.147E+02   -.861E+01 -.286E+02 -.147E+02   0.113E+01 -.582E+00 -.450E-01   0.129E-04 -.153E-03 -.767E-04
   0.102E+02 0.402E+02 -.229E+01   -.111E+02 -.395E+02 0.297E+01   0.781E+00 -.630E+00 -.756E+00   -.302E-03 0.171E-03 -.125E-03
   -.756E+01 -.438E+02 -.236E+01   0.863E+01 0.430E+02 0.237E+01   -.109E+01 0.866E+00 -.503E-02   -.287E-04 0.780E-04 0.452E-04
   -.211E+02 -.415E+02 -.430E+00   0.228E+02 0.405E+02 0.232E+00   -.141E+01 0.672E+00 0.173E+00   0.194E-03 -.351E-03 -.201E-03
   -.967E+01 -.417E+02 -.736E+00   0.107E+02 0.410E+02 0.111E+01   -.973E+00 0.714E+00 -.316E+00   0.101E-03 -.157E-04 0.277E-03
   -.407E+02 -.128E+02 -.150E+01   0.405E+02 0.115E+02 0.163E+01   0.172E+00 0.128E+01 -.739E-01   -.238E-04 -.405E-04 0.156E-03
   -.386E+02 -.766E+01 0.117E+02   0.385E+02 0.657E+01 -.120E+02   0.651E-01 0.114E+01 0.122E+00   0.139E-03 0.360E-04 -.313E-03
   -.403E+02 -.116E+02 -.250E+01   0.401E+02 0.104E+02 0.323E+01   0.199E+00 0.105E+01 -.741E+00   -.217E-04 -.225E-03 0.358E-04
   0.429E+02 0.141E+02 0.511E+00   -.426E+02 -.129E+02 -.507E+00   -.278E+00 -.125E+01 -.140E-02   -.728E-04 -.912E-04 0.432E-05
   0.489E+02 0.540E+01 0.124E+01   -.489E+02 -.349E+01 -.129E+01   0.380E-01 -.155E+01 0.118E+00   0.119E-03 0.482E-03 -.394E-04
   0.414E+02 0.120E+02 -.141E+01   -.412E+02 -.108E+02 0.174E+01   -.135E+00 -.121E+01 -.269E+00   -.255E-04 0.858E-04 0.270E-03
   0.314E+02 -.280E+02 -.333E+01   -.303E+02 0.285E+02 0.347E+01   -.112E+01 -.488E+00 -.735E-01   0.591E-04 -.132E-04 0.184E-03
   0.281E+02 -.215E+02 0.598E+01   -.274E+02 0.220E+02 -.665E+01   -.863E+00 -.594E+00 0.534E+00   -.318E-03 0.119E-04 -.373E-03
   0.303E+02 -.312E+02 -.107E+01   -.291E+02 0.316E+02 0.165E+01   -.108E+01 -.395E+00 -.664E+00   0.246E-03 0.824E-04 -.115E-03
   -.310E+02 0.301E+02 -.104E+01   0.297E+02 -.306E+02 0.959E+00   0.131E+01 0.550E+00 0.974E-01   0.155E-03 0.134E-04 0.196E-05
   -.237E+02 0.278E+02 0.768E+01   0.228E+02 -.289E+02 -.715E+01   0.714E+00 0.890E+00 -.499E+00   -.142E-03 -.133E-03 -.420E-04
   -.315E+02 0.294E+02 -.140E+01   0.304E+02 -.299E+02 0.185E+01   0.113E+01 0.484E+00 -.383E+00   -.795E-04 -.777E-04 0.277E-03
   0.599E+00 0.116E+01 -.781E+02   -.654E+00 -.139E+01 0.860E+02   0.397E-01 0.210E+00 -.786E+01   -.764E-05 -.463E-05 0.246E-04
   -.952E+01 -.155E+02 -.724E+02   0.109E+02 0.180E+02 0.799E+02   -.130E+01 -.226E+01 -.768E+01   0.218E-04 -.714E-05 0.154E-04
   -.138E+00 0.180E-01 -.758E+02   0.150E+00 -.197E-01 0.837E+02   -.121E-01 -.276E-03 -.788E+01   -.265E-06 0.111E-05 -.185E-05
   0.479E-01 0.498E+00 -.756E+02   -.611E-01 -.550E+00 0.835E+02   0.109E-01 0.486E-01 -.789E+01   0.981E-07 -.110E-05 -.454E-04
   -.186E+02 -.322E+02 0.523E+02   0.209E+02 0.370E+02 -.583E+02   -.240E+01 -.472E+01 0.583E+01   0.101E-04 -.171E-04 0.699E-04
   -.209E+00 0.281E+00 -.750E+02   0.238E+00 -.302E+00 0.828E+02   -.249E-01 0.270E-01 -.784E+01   0.210E-05 0.105E-05 -.458E-04
   0.164E+02 0.336E+02 -.377E+02   -.188E+02 -.395E+02 0.416E+02   0.247E+01 0.610E+01 -.378E+01   -.229E-04 0.568E-04 0.215E-04
 -----------------------------------------------------------------------------------------------
   -.200E+01 -.625E+01 -.115E+03   0.284E-12 0.384E-12 0.647E-12   0.200E+01 0.625E+01 0.115E+03   -.401E-04 -.300E-03 -.140E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84468      0.70508      0.42489        -0.006250      0.006638     -0.023548
      2.65609      0.62278      7.41392         0.054283     -0.016188      0.007112
      2.82579      0.68572     14.23746         0.077890     -0.022681      0.078008
      1.88151      7.55005      6.39620         0.028319     -0.002895      0.007633
      1.99639      7.57555     13.27287         0.005089      0.046534     -0.099709
      1.88671      7.55794     20.20740        -0.020103      0.016109     -0.040923
      7.57479      2.12548      0.43668        -0.003550     -0.007691     -0.019407
      7.70688      2.06114      7.42219        -0.022039      0.079232      0.053282
      7.53491      2.10819     14.26084        -0.041825      0.054217      0.059546
     -2.63508      6.12131      6.35876        -0.025246      0.023849      0.013860
     -2.84047      6.20619     13.24980        -0.017626     -0.046030     -0.115502
     -2.70312      6.14051     20.19635        -0.006709     -0.026154     -0.041444
      3.95528      5.47454      0.42020         0.009026      0.000669     -0.022990
      3.97919      5.47318      7.33630        -0.028327     -0.077214      0.021694
      3.94168      5.43886     14.24009        -0.048335     -0.075406      0.050401
      0.84822      2.96713      6.42584        -0.016101     -0.047246      0.021955
      0.79944      2.75208     13.30153         0.002953     -0.050552     -0.008638
      0.83622      2.88794     20.21140         0.027151      0.014421     -0.033973
      1.95141      7.63668      3.89602         0.003020     -0.011222     -0.007332
      1.84676      7.53546     10.77132         0.038377      0.061923      0.116270
      1.93427      7.59732     17.70632        -0.006601     -0.009138     -0.011777
      2.93296      0.74717      2.92719         0.015058     -0.018821     -0.036452
      2.95098      0.75602      9.89112         0.090243      0.000392      0.020297
      2.89134      0.71394     16.74138         0.016095     -0.018057     -0.012766
     -2.72222      6.16805      3.86010         0.004703      0.010990     -0.007686
     -2.67468      6.13528     10.76065        -0.059258     -0.001269      0.048112
     -2.74118      6.15110     17.69414         0.008759      0.001358     -0.013966
      7.47012      2.17103      2.93625         0.005719      0.018074     -0.028977
      7.39534      2.19246      9.89358        -0.084322      0.009532      0.057586
      7.46136      2.15585     16.75935        -0.001235      0.023055     -0.010444
      0.84760      2.74780      3.92368        -0.018379     -0.006563     -0.009158
      0.78048      2.68699     10.83540        -0.021265     -0.205308      0.104494
      0.82555      2.81185     17.71094        -0.007975      0.006529     -0.000972
      3.97455      5.42460      2.92194        -0.023621     -0.000784     -0.031648
      3.95354      5.47009      9.84238         0.087027     -0.020710      0.127429
      3.95825      5.40903     16.74636        -0.006135      0.017547     -0.011138
     -0.82622      4.03928      1.68813         0.008822      0.010013     -0.004447
     -0.83336      4.04294      8.66170        -0.006669     -0.011605      0.046886
     -0.84490      4.01849     15.49964         0.051443      0.048632      0.012749
      5.64929      4.26806      5.10921         0.008033      0.015591     -0.001351
      5.63820      4.23319     12.00044        -0.061857     -0.129059      0.004251
      5.63111      4.25174     18.94454        -0.016429     -0.012309     -0.012086
      1.72604      5.54940      1.67980        -0.018973      0.005087     -0.006697
      1.72436      5.56564      8.57798         0.064215     -0.014943      0.043084
      1.71385      5.52912     15.49962        -0.075537      0.023926      0.002902
      3.07977      2.76250      5.15764        -0.031192     -0.002524     -0.004000
      3.05672      2.74629     12.04002         0.028765     -0.045665      0.020128
      3.07039      2.75758     18.94176         0.020360     -0.004577     -0.008079
     -0.84785      7.01442      1.65852         0.004189     -0.019590     -0.007299
     -0.88656      7.00702      8.59993         0.038921      0.003624      0.001158
     -0.87892      6.98719     15.47482         0.029502     -0.090930      0.006633
      5.67299      1.31788      5.17408         0.008454     -0.016956      0.002996
      5.62599      1.25834     12.05686        -0.032780      0.184010     -0.003861
      5.64475      1.29037     18.95758        -0.006887      0.018628     -0.007555
      5.04169      1.05185      1.61553         0.000121     -0.001084     -0.002355
      4.95696      1.05909      8.43957         0.062704     -0.008455     -0.013404
      5.01454      1.02414     15.43662         0.036473      0.005048      0.004318
     -0.24001      7.28556      5.09910         0.013730     -0.002318      0.017464
     -0.20797      7.20109     12.13559         0.061861     -0.029726      0.002497
     -0.24403      7.25185     18.91829        -0.011027     -0.004142     -0.000404
      6.16543      3.85303      1.61837        -0.000803      0.000542     -0.001271
      6.17517      3.82034      8.46991        -0.009470      0.066326     -0.015104
      6.14930      3.84263     15.43867        -0.016409      0.023515      0.018919
     -1.34105      4.42978      5.06209        -0.009230      0.016857      0.020477
     -1.37661      4.49295     12.11724         0.029554      0.049048     -0.000768
     -1.36319      4.44315     18.92508         0.005886     -0.005612     -0.001272
      3.16310      3.42297      1.64899         0.000144      0.003171      0.001568
      3.15544      3.43976      8.59389        -0.061776      0.022535      0.025181
      3.14752      3.40182     15.47248        -0.011806     -0.014105      0.021726
      1.63719      4.88382      5.03340        -0.016934     -0.017152      0.023887
      1.55885      4.79764     12.02411        -0.070406     -0.043607     -0.038253
      1.62601      4.87784     18.90628         0.003623      0.011405     -0.002726
      0.01463      0.01517      1.90760         0.000110      0.000381     -0.058165
      4.67975      8.09181      9.11794         0.113295      0.189696     -0.322033
      4.76811      8.27278     15.71480        -0.000204      0.004920     -0.020914
      0.01845      0.00779      5.35635        -0.002553     -0.006939     -0.003196
      9.50555     -0.03012     12.14136         0.017702      0.010572      0.105948
      0.00658      0.00968     19.16985        -0.000330     -0.000649     -0.054091
      1.20440      2.08753      1.66418         0.002017     -0.002112      0.016812
      1.14818      2.07078      8.58650        -0.091941     -0.178614      0.004710
      1.19563      2.07312     15.54192         0.004901     -0.027182      0.015860
      3.58682      6.22456      5.08452        -0.006621     -0.023650      0.013452
      3.50308      6.05614     12.05300        -0.027966     -0.047516      0.023756
      3.58314      6.20975     18.95329         0.002930      0.005343      0.006582
      7.17332      0.01726      1.65659         0.001400      0.001376      0.012172
      7.11672      0.01620      8.56581        -0.005643      0.015053     -0.067732
      7.15401      0.00142     15.52438         0.028148      0.009016     -0.012857
      2.39523      0.01950      5.08215         0.008075      0.006054      0.007351
      2.61389     -0.02837     12.03915         0.053902      0.021592      0.006684
      2.39966      0.00829     18.95401        -0.005154     -0.002900      0.008432
     -3.56951      6.21549      1.64429        -0.002317      0.000024      0.013880
     -3.43874      6.20046      8.50892        -0.062455      0.024703     -0.055444
      5.96752      6.20339     15.51409        -0.018444      0.024448     -0.025007
     -1.18137      2.07066      5.09928        -0.002471      0.008991      0.007477
      8.12404      2.25808     12.05949        -0.109972      0.047240      0.012863
     -1.19095      2.08187     18.96075         0.002736     -0.003657      0.013336
      0.03178      5.51859      6.81357         0.008836     -0.018995      0.024826
      0.01435      5.48691     13.83296         0.010560     -0.018288     -0.000753
      0.01836      5.52222     20.68258        -0.000342     -0.001128      0.012742
      4.76303      2.84858      6.79264        -0.028346      0.008187     -0.005111
      4.74851      2.77439     13.77255        -0.023083      0.001350      0.028575
      4.77459      2.78159     20.65762        -0.000428      0.001605      0.015214
      4.80139      2.76265      3.37915        -0.002769     -0.001894      0.011365
      4.77971      2.72191     10.26244        -0.047064      0.021520     -0.051129
      4.78714      2.75627     17.24472         0.002511     -0.004087      0.002887
      0.00251      5.56274      3.35354         0.000593     -0.001206      0.018376
     -0.00059      5.57094     10.28820         0.007306      0.019477     -0.022811
     -0.00904      5.52558     17.23128        -0.003689      0.003855      0.018690
      3.68826      0.27233      1.65478        -0.015106      0.027187      0.067352
      3.62106      0.26277      8.57444         0.066727     -0.037145     -0.023775
      3.66246      0.24523     15.48245        -0.125274      0.118230     -0.077739
      1.11980      8.05486      5.13887        -0.020670      0.021679     -0.004483
      1.12841      8.01051     12.06323         0.311101     -0.331555     -0.026461
      1.10874      8.03238     18.95147         0.039615     -0.029721      0.059347
      7.51627      3.06949      1.66868        -0.012305     -0.019141      0.058953
      7.52760      3.05239      8.60275         0.013316      0.050798     -0.128335
      7.49563      3.05597     15.50010        -0.057145     -0.126722     -0.017404
     -2.68464      5.22500      5.09122        -0.013795     -0.031871      0.002511
     -2.74537      5.24800     12.03212         0.090983      0.355335      0.069691
     -2.71572      5.22473     18.94405         0.004238      0.045792      0.057576
      3.16904      4.98517      1.66817         0.028682     -0.004038      0.066058
      3.17139      5.00568      8.57557        -0.192647     -0.165660     -0.144526
      3.15464      4.96297     15.50169         0.135788      0.005815     -0.082304
      1.63190      3.32361      5.13023         0.041397     -0.010094      0.017091
      1.58825      3.23512     12.05272        -0.184658     -0.232905      0.034690
      1.62538      3.31622     18.94649        -0.044652     -0.016673      0.065345
     -4.76225      8.25397      6.33359        -0.015122     -0.017993      0.050107
      0.13110      0.27895     13.05793         0.095477      0.253979     -0.151827
      0.00810      0.00948     20.14781         0.000075     -0.002015      0.045678
      0.01332      0.00882      2.88478        -0.002253     -0.003603      0.049350
      0.27509      0.59723     11.44753        -0.059463      0.057223     -0.153793
      4.77162      8.26999     16.69436         0.003892      0.006708      0.003488
      4.35985      7.29606      9.60407         0.061144      0.239060      0.115547
 -----------------------------------------------------------------------------------
    total drift:                               -0.003993      0.001870      0.000847


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.17161281 eV

  energy  without entropy=     -941.17161281  energy(sigma->0) =     -941.17161281
 
 d Force =-0.3134362E-02[-0.168E-01, 0.105E-01]  d Energy =-0.3114674E-02-0.197E-04
 d Force = 0.2638909E+00[ 0.193E+00, 0.335E+00]  d Ewald  = 0.2639207E+00-0.299E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.12567     -3.82424     -0.37232
     -3.82424    -50.63553     -0.84155
     -0.37232     -0.84155    -51.21385
  FORCES: max atom, RMS     0.455426    0.105911
  FORCE total and by dimension    1.221431    0.355335
  Stress total and by dimension   86.797687   51.213852
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.720E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1371
 eigenvalue spectrum of G is  3.0620  0.0593  0.2900


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.65 KBytes
  max/ min on nodes  :       5759.09       4784.38

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.36: real time   14.42


----------------------------------------- Iteration   16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1360090E-01  (-0.1215207E+00)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8801711 magnetization 

 Broyden mixing:
  rms(total) = 0.60286E-01    rms(broyden)= 0.60230E-01
  rms(prec ) = 0.60760E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.46530648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78107847
  PAW double counting   =    101762.06638045  -101758.46104750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.57442882
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18521383 eV

  energy without entropy =     -941.18521383  energy(sigma->0) =     -941.18521383


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3737582E-02  (-0.4623088E-02)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8801094 magnetization 

 Broyden mixing:
  rms(total) = 0.21157E-01    rms(broyden)= 0.21132E-01
  rms(prec ) = 0.22020E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1789
  1.1789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.42758111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77679097
  PAW double counting   =    101771.86251310  -101768.26026166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.60852276
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18895141 eV

  energy without entropy =     -941.18895141  energy(sigma->0) =     -941.18895141


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4345
 total energy-change (2. order) : 0.7398596E-03  (-0.1840927E-03)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8799349 magnetization 

 Broyden mixing:
  rms(total) = 0.10519E-01    rms(broyden)= 0.10513E-01
  rms(prec ) = 0.10990E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5396
  0.9684  2.1109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.49484121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77897355
  PAW double counting   =    101774.57117240  -101770.96960317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.54202316
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18821155 eV

  energy without entropy =     -941.18821155  energy(sigma->0) =     -941.18821155


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4220
 total energy-change (2. order) : 0.1642904E-03  (-0.8808503E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8798036 magnetization 

 Broyden mixing:
  rms(total) = 0.26454E-02    rms(broyden)= 0.26406E-02
  rms(prec ) = 0.28647E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4844
  2.1804  1.1364  1.1364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.54573852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77971171
  PAW double counting   =    101776.68392192  -101773.08153552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.49251689
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18804726 eV

  energy without entropy =     -941.18804726  energy(sigma->0) =     -941.18804726


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6440
 total energy-change (2. order) : 0.2011337E-04  (-0.1422977E-04)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8798807 magnetization 

 Broyden mixing:
  rms(total) = 0.13600E-02    rms(broyden)= 0.13587E-02
  rms(prec ) = 0.14514E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4067
  2.4617  0.9967  1.0843  1.0843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.54276718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77884999
  PAW double counting   =    101776.96242386  -101773.35872837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.49591549
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18802715 eV

  energy without entropy =     -941.18802715  energy(sigma->0) =     -941.18802715


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  5892
 total energy-change (2. order) : 0.6810151E-06  (-0.2330547E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8797897 magnetization 

 Broyden mixing:
  rms(total) = 0.68790E-03    rms(broyden)= 0.68763E-03
  rms(prec ) = 0.74701E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5574
  2.6729  2.0835  0.9903  0.9903  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.55278228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77923527
  PAW double counting   =    101777.09138491  -101773.48718009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.48679432
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18802647 eV

  energy without entropy =     -941.18802647  energy(sigma->0) =     -941.18802647


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  5050
 total energy-change (2. order) : 0.1093140E-06  (-0.1076264E-05)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8797702 magnetization 

 Broyden mixing:
  rms(total) = 0.23133E-03    rms(broyden)= 0.23112E-03
  rms(prec ) = 0.25697E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4974
  2.4781  2.2553  1.1903  1.1903  1.0152  0.8551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.55634436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77918425
  PAW double counting   =    101776.98550396  -101773.38003329
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.48444696
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18802636 eV

  energy without entropy =     -941.18802636  energy(sigma->0) =     -941.18802636


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   16(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.93

 eigenvalue-minimisations  :  2993
 total energy-change (2. order) :-0.6738992E-07  (-0.2874134E-06)
 number of electron     863.9999988 magnetization 
 augmentation part      122.8797702 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49546.60029043
  -Hartree energ DENC   =    -17309.55789674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77918985
  PAW double counting   =    101776.91527880  -101773.30968492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.48302346
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.18802642 eV

  energy without entropy =     -941.18802642  energy(sigma->0) =     -941.18802642


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2496       2 -71.5923       3 -71.6108       4 -71.3141       5 -71.8057
       6 -71.2585       7 -71.2333       8 -71.5738       9 -71.6433      10 -71.3572
      11 -71.7440      12 -71.2611      13 -71.2515      14 -71.4938      15 -71.6161
      16 -71.3163      17 -71.8013      18 -71.2521      19 -71.2995      20 -71.7643
      21 -71.3451      22 -71.2238      23 -71.6388      24 -71.4628      25 -71.3337
      26 -71.7279      27 -71.3422      28 -71.2115      29 -71.6728      30 -71.4813
      31 -71.2861      32 -71.9148      33 -71.3552      34 -71.2203      35 -71.7085
      36 -71.4779      37 -71.4565      38 -71.8170      39 -71.7811      40 -71.5746
      41 -72.0063      42 -71.5271      43 -71.4625      44 -71.7416      45 -71.7904
      46 -71.5697      47 -71.9696      48 -71.5310      49 -71.4676      50 -71.8155
      51 -71.7600      52 -71.5474      53 -72.0733      54 -71.5261      55 -71.4422
      56 -71.7949      57 -71.7296      58 -71.5241      59 -72.1579      60 -71.5072
      61 -71.4298      62 -71.7896      63 -71.7498      64 -71.5356      65 -72.0653
      66 -71.5079      67 -71.4411      68 -71.7394      69 -71.7505      70 -71.5233
      71 -72.1062      72 -71.5074      73 -70.9104      74 -70.8708      75 -71.1916
      76 -71.0517      77 -74.7542      78 -70.9726      79 -44.3297      80 -44.9786
      81 -44.5522      82 -44.4209      83 -45.1184      84 -44.3909      85 -44.3233
      86 -44.5778      87 -44.5832      88 -44.4462      89 -45.0723      90 -44.3898
      91 -44.3139      92 -44.6925      93 -44.5906      94 -44.4462      95 -45.1096
      96 -44.3826      97 -44.8803      98 -44.9783      99 -44.6621     100 -44.6865
     101 -44.9760     102 -44.5668     103 -44.7042     104 -45.0766     105 -44.8285
     106 -44.5710     107 -45.0486     108 -44.7274     109 -86.2802     110 -86.6470
     111 -86.5781     112 -86.3573     113 -86.8655     114 -86.3443     115 -86.2714
     116 -86.6453     117 -86.5949     118 -86.3796     119 -86.8082     120 -86.3441
     121 -86.2797     122 -86.6118     123 -86.5906     124 -86.3638     125 -86.8771
     126 -86.3458     127 -35.7841     128 -38.3817     129 -35.6792     130 -35.6325
     131 -38.2037     132 -35.8908     133 -35.5744
 
 
 
 E-fermi :   2.2900     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2561      2.00000
      2     -36.2456      2.00000
      3     -36.2211      2.00000
      4     -36.1858      2.00000
      5     -36.1656      2.00000
      6     -36.1037      2.00000
      7     -36.0959      2.00000
      8     -36.0817      2.00000
      9     -35.9849      2.00000
     10     -35.9386      2.00000
     11     -35.8472      2.00000
     12     -35.8221      2.00000
     13     -35.8159      2.00000
     14     -35.8059      2.00000
     15     -35.7731      2.00000
     16     -35.7162      2.00000
     17     -35.7100      2.00000
     18     -35.7059      2.00000
     19     -35.6920      2.00000
     20     -35.6862      2.00000
     21     -35.6828      2.00000
     22     -35.5696      2.00000
     23     -35.5674      2.00000
     24     -35.5451      2.00000
     25     -35.5161      2.00000
     26     -35.5137      2.00000
     27     -35.5072      2.00000
     28     -35.4527      2.00000
     29     -35.4471      2.00000
     30     -35.4388      2.00000
     31     -19.4444      2.00000
     32     -18.6388      2.00000
     33     -18.5574      2.00000
     34     -18.5147      2.00000
     35     -18.3498      2.00000
     36     -18.3359      2.00000
     37     -18.3082      2.00000
     38     -18.2737      2.00000
     39     -18.2366      2.00000
     40     -18.2205      2.00000
     41     -18.1046      2.00000
     42     -18.0797      2.00000
     43     -18.0462      2.00000
     44     -18.0367      2.00000
     45     -18.0198      2.00000
     46     -18.0136      2.00000
     47     -17.9718      2.00000
     48     -17.8924      2.00000
     49     -17.8872      2.00000
     50     -17.6595      2.00000
     51     -17.6027      2.00000
     52     -17.5360      2.00000
     53     -17.4926      2.00000
     54     -17.4698      2.00000
     55     -17.4327      2.00000
     56     -17.3968      2.00000
     57     -17.3850      2.00000
     58     -17.3590      2.00000
     59     -17.3578      2.00000
     60     -17.3270      2.00000
     61     -17.2983      2.00000
     62     -17.2852      2.00000
     63     -17.2813      2.00000
     64     -17.2749      2.00000
     65     -17.2666      2.00000
     66     -17.2340      2.00000
     67     -17.2010      2.00000
     68     -17.1912      2.00000
     69     -17.1666      2.00000
     70     -17.1598      2.00000
     71     -17.1570      2.00000
     72     -17.1315      2.00000
     73     -17.1287      2.00000
     74     -17.1212      2.00000
     75     -17.0907      2.00000
     76     -17.0841      2.00000
     77     -17.0725      2.00000
     78     -17.0581      2.00000
     79     -17.0544      2.00000
     80     -17.0507      2.00000
     81     -17.0381      2.00000
     82     -17.0273      2.00000
     83     -17.0256      2.00000
     84     -17.0021      2.00000
     85     -16.9867      2.00000
     86     -16.9752      2.00000
     87     -16.9728      2.00000
     88     -16.9551      2.00000
     89     -16.9535      2.00000
     90     -16.9481      2.00000
     91     -16.9404      2.00000
     92     -16.9210      2.00000
     93     -16.9118      2.00000
     94     -16.9066      2.00000
     95     -16.8838      2.00000
     96     -16.8784      2.00000
     97     -16.8706      2.00000
     98     -16.8643      2.00000
     99     -16.8604      2.00000
    100     -16.8455      2.00000
    101     -16.8373      2.00000
    102     -16.8293      2.00000
    103     -16.8265      2.00000
    104     -16.8060      2.00000
    105     -16.7991      2.00000
    106     -16.7815      2.00000
    107     -16.7730      2.00000
    108     -16.7702      2.00000
    109     -16.7637      2.00000
    110     -16.7599      2.00000
    111     -16.7381      2.00000
    112     -16.7193      2.00000
    113     -16.7066      2.00000
    114     -16.7023      2.00000
    115     -16.6981      2.00000
    116     -16.6899      2.00000
    117     -16.6814      2.00000
    118     -16.6782      2.00000
    119     -16.6690      2.00000
    120     -16.6665      2.00000
    121     -16.6466      2.00000
    122     -16.6416      2.00000
    123     -16.6068      2.00000
    124     -16.6054      2.00000
    125     -16.5901      2.00000
    126     -16.5834      2.00000
    127     -16.5712      2.00000
    128     -16.5695      2.00000
    129     -16.5541      2.00000
    130     -16.5521      2.00000
    131     -16.5478      2.00000
    132     -16.4872      2.00000
    133     -16.4786      2.00000
    134     -16.4564      2.00000
    135     -16.4379      2.00000
    136     -16.4353      2.00000
    137     -16.4101      2.00000
    138     -16.3579      2.00000
    139     -16.3524      2.00000
    140     -15.7131      2.00000
    141     -15.6575      2.00000
    142     -15.6310      2.00000
    143     -15.6153      2.00000
    144     -15.5452      2.00000
    145     -15.4989      2.00000
    146     -15.4601      2.00000
    147     -15.4457      2.00000
    148     -15.4246      2.00000
    149     -15.4006      2.00000
    150     -15.3886      2.00000
    151     -15.3806      2.00000
    152     -15.3605      2.00000
    153     -15.3551      2.00000
    154     -15.3428      2.00000
    155     -15.3171      2.00000
    156     -15.3028      2.00000
    157     -15.2860      2.00000
    158     -15.2483      2.00000
    159     -15.2343      2.00000
    160     -15.2114      2.00000
    161     -15.1986      2.00000
    162     -15.1877      2.00000
    163     -15.1853      2.00000
    164     -15.1798      2.00000
    165     -15.1691      2.00000
    166     -15.1591      2.00000
    167     -15.1486      2.00000
    168     -15.1350      2.00000
    169     -15.1302      2.00000
    170     -15.1013      2.00000
    171     -15.0963      2.00000
    172     -15.0706      2.00000
    173     -15.0658      2.00000
    174     -15.0615      2.00000
    175     -15.0170      2.00000
    176     -14.9920      2.00000
    177     -14.9725      2.00000
    178     -14.9691      2.00000
    179     -14.9591      2.00000
    180     -14.9550      2.00000
    181     -14.9440      2.00000
    182     -14.9392      2.00000
    183     -14.9382      2.00000
    184     -14.9324      2.00000
    185     -14.8969      2.00000
    186     -14.8614      2.00000
    187     -14.8576      2.00000
    188     -14.8465      2.00000
    189     -14.8420      2.00000
    190     -14.8331      2.00000
    191     -14.7698      2.00000
    192     -14.7659      2.00000
    193     -14.7528      2.00000
    194     -14.7504      2.00000
    195     -14.6077      2.00000
    196     -14.5421      2.00000
    197     -14.4723      2.00000
    198     -14.4588      2.00000
    199      -7.4369      2.00000
    200      -5.4875      2.00000
    201      -5.2310      2.00000
    202      -5.1864      2.00000
    203      -5.1680      2.00000
    204      -5.1112      2.00000
    205      -4.9896      2.00000
    206      -4.9755      2.00000
    207      -4.9443      2.00000
    208      -4.9314      2.00000
    209      -4.9245      2.00000
    210      -4.8187      2.00000
    211      -4.7394      2.00000
    212      -4.7331      2.00000
    213      -4.6818      2.00000
    214      -4.6727      2.00000
    215      -4.6510      2.00000
    216      -4.5987      2.00000
    217      -4.5940      2.00000
    218      -3.6551      2.00000
    219      -3.3361      2.00000
    220      -3.3061      2.00000
    221      -3.2548      2.00000
    222      -3.1485      2.00000
    223      -3.1027      2.00000
    224      -3.0761      2.00000
    225      -3.0692      2.00000
    226      -3.0578      2.00000
    227      -3.0298      2.00000
    228      -2.9854      2.00000
    229      -2.9500      2.00000
    230      -2.9288      2.00000
    231      -2.9117      2.00000
    232      -2.8657      2.00000
    233      -2.8499      2.00000
    234      -2.8438      2.00000
    235      -2.8325      2.00000
    236      -2.8209      2.00000
    237      -2.8139      2.00000
    238      -2.7991      2.00000
    239      -2.7910      2.00000
    240      -2.7822      2.00000
    241      -2.7611      2.00000
    242      -2.7540      2.00000
    243      -2.7360      2.00000
    244      -2.7228      2.00000
    245      -2.6869      2.00000
    246      -2.6659      2.00000
    247      -2.6567      2.00000
    248      -2.6361      2.00000
    249      -2.6288      2.00000
    250      -2.6102      2.00000
    251      -2.6092      2.00000
    252      -2.5822      2.00000
    253      -2.5655      2.00000
    254      -2.5395      2.00000
    255      -2.5338      2.00000
    256      -2.5243      2.00000
    257      -2.4732      2.00000
    258      -2.4649      2.00000
    259      -2.4568      2.00000
    260      -2.4419      2.00000
    261      -2.3699      2.00000
    262      -2.3580      2.00000
    263      -2.3528      2.00000
    264      -2.3512      2.00000
    265      -2.3378      2.00000
    266      -2.3064      2.00000
    267      -2.2975      2.00000
    268      -2.2862      2.00000
    269      -2.2227      2.00000
    270      -2.2039      2.00000
    271      -2.1997      2.00000
    272      -2.1814      2.00000
    273      -2.1737      2.00000
    274      -2.1504      2.00000
    275      -2.0633      2.00000
    276      -1.9888      2.00000
    277      -1.9213      2.00000
    278      -1.6666      2.00000
    279      -1.3510      2.00000
    280      -1.2666      2.00000
    281      -1.0699      2.00000
    282      -1.0485      2.00000
    283      -1.0350      2.00000
    284      -1.0077      2.00000
    285      -0.9139      2.00000
    286      -0.8986      2.00000
    287      -0.8838      2.00000
    288      -0.8581      2.00000
    289      -0.8407      2.00000
    290      -0.8176      2.00000
    291      -0.7553      2.00000
    292      -0.7404      2.00000
    293      -0.7294      2.00000
    294      -0.7049      2.00000
    295      -0.6764      2.00000
    296      -0.6649      2.00000
    297      -0.6506      2.00000
    298      -0.6275      2.00000
    299      -0.5984      2.00000
    300      -0.5914      2.00000
    301      -0.5890      2.00000
    302      -0.5738      2.00000
    303      -0.5302      2.00000
    304      -0.5239      2.00000
    305      -0.5212      2.00000
    306      -0.4980      2.00000
    307      -0.4495      2.00000
    308      -0.4374      2.00000
    309      -0.4245      2.00000
    310      -0.4095      2.00000
    311      -0.4017      2.00000
    312      -0.3977      2.00000
    313      -0.3866      2.00000
    314      -0.3793      2.00000
    315      -0.3625      2.00000
    316      -0.3291      2.00000
    317      -0.3084      2.00000
    318      -0.2967      2.00000
    319      -0.2832      2.00000
    320      -0.2735      2.00000
    321      -0.2499      2.00000
    322      -0.2394      2.00000
    323      -0.2373      2.00000
    324      -0.2284      2.00000
    325      -0.1793      2.00000
    326      -0.1762      2.00000
    327      -0.1293      2.00000
    328      -0.1237      2.00000
    329      -0.1149      2.00000
    330      -0.0996      2.00000
    331      -0.0923      2.00000
    332      -0.0810      2.00000
    333      -0.0588      2.00000
    334      -0.0520      2.00000
    335      -0.0335      2.00000
    336       0.0009      2.00000
    337       0.0096      2.00000
    338       0.0324      2.00000
    339       0.0876      2.00000
    340       0.1063      2.00000
    341       0.1233      2.00000
    342       0.1255      2.00000
    343       0.1410      2.00000
    344       0.1533      2.00000
    345       0.1882      2.00000
    346       0.2139      2.00000
    347       0.2234      2.00000
    348       0.2434      2.00000
    349       0.2628      2.00000
    350       0.2665      2.00000
    351       0.2844      2.00000
    352       0.2918      2.00000
    353       0.2974      2.00000
    354       0.3093      2.00000
    355       0.3651      2.00000
    356       0.3669      2.00000
    357       0.4012      2.00000
    358       0.4147      2.00000
    359       0.4252      2.00000
    360       0.4299      2.00000
    361       0.4452      2.00000
    362       0.4485      2.00000
    363       0.5237      2.00000
    364       0.5272      2.00000
    365       0.5631      2.00000
    366       0.6418      2.00000
    367       0.6451      2.00000
    368       0.7733      2.00000
    369       0.8195      2.00000
    370       0.8949      2.00000
    371       0.8977      2.00000
    372       0.9133      2.00000
    373       0.9694      2.00000
    374       1.0121      2.00000
    375       1.0199      2.00000
    376       1.0308      2.00000
    377       1.0475      2.00000
    378       1.0652      2.00000
    379       1.0805      2.00000
    380       1.0946      2.00000
    381       1.1190      2.00000
    382       1.1345      2.00000
    383       1.1405      2.00000
    384       1.1531      2.00000
    385       1.1814      2.00000
    386       1.1944      2.00000
    387       1.2097      2.00000
    388       1.2205      2.00000
    389       1.2438      2.00000
    390       1.2575      2.00000
    391       1.2602      2.00000
    392       1.2717      2.00000
    393       1.2815      2.00000
    394       1.3148      2.00000
    395       1.3272      2.00000
    396       1.3453      2.00000
    397       1.3698      2.00000
    398       1.4086      2.00000
    399       1.4350      2.00000
    400       1.4424      2.00000
    401       1.4476      2.00000
    402       1.4575      2.00000
    403       1.4667      2.00000
    404       1.4759      2.00000
    405       1.4869      2.00000
    406       1.4962      2.00000
    407       1.5083      2.00000
    408       1.5599      2.00000
    409       1.5661      2.00000
    410       1.5804      2.00000
    411       1.5846      2.00000
    412       1.5903      2.00000
    413       1.5958      2.00000
    414       1.6305      2.00000
    415       1.6485      2.00000
    416       1.6552      2.00000
    417       1.6740      2.00000
    418       1.7012      2.00000
    419       1.7324      2.00000
    420       1.7480      2.00000
    421       1.7642      2.00000
    422       1.7876      2.00000
    423       1.7954      2.00000
    424       1.8147      2.00000
    425       1.8212      2.00000
    426       1.8793      2.00000
    427       1.9040      2.00000
    428       1.9083      2.00000
    429       1.9173      2.00000
    430       1.9834      2.00000
    431       1.9872      2.00000
    432       2.0006      2.00000
    433       6.7128      0.00000
    434       7.5099      0.00000
    435       7.6925      0.00000
    436       8.0632      0.00000
    437       8.1307      0.00000
    438       8.1546      0.00000
    439       8.1658      0.00000
    440       8.3393      0.00000
    441       8.4330      0.00000
    442       8.4988      0.00000
    443       8.5325      0.00000
    444       8.5610      0.00000
    445       8.5677      0.00000
    446       8.5762      0.00000
    447       8.5806      0.00000
    448       8.6293      0.00000
    449       8.6653      0.00000
    450       8.6767      0.00000
    451       8.7034      0.00000
    452       8.7294      0.00000
    453       8.7528      0.00000
    454       8.7618      0.00000
    455       8.8324      0.00000
    456       8.8450      0.00000
    457       8.8900      0.00000
    458       8.9125      0.00000
    459       8.9280      0.00000
    460       8.9310      0.00000
    461       8.9354      0.00000
    462       8.9455      0.00000
    463       8.9714      0.00000
    464       8.9837      0.00000
    465       8.9893      0.00000
    466       9.0090      0.00000
    467       9.0295      0.00000
    468       9.0494      0.00000
    469       9.0657      0.00000
    470       9.1307      0.00000
    471       9.1471      0.00000
    472       9.1547      0.00000
    473       9.1962      0.00000
    474       9.2093      0.00000
    475       9.2218      0.00000
    476       9.2397      0.00000
    477       9.2510      0.00000
    478       9.2648      0.00000
    479       9.2848      0.00000
    480       9.2869      0.00000
    481       9.3004      0.00000
    482       9.3104      0.00000
    483       9.3156      0.00000
    484       9.3424      0.00000
    485       9.3593      0.00000
    486       9.3843      0.00000
    487       9.4108      0.00000
    488       9.4382      0.00000
    489       9.4427      0.00000
    490       9.4537      0.00000
    491       9.4690      0.00000
    492       9.4783      0.00000
    493       9.4852      0.00000
    494       9.4999      0.00000
    495       9.5077      0.00000
    496       9.5235      0.00000
    497       9.5241      0.00000
    498       9.5422      0.00000
    499       9.5793      0.00000
    500       9.5927      0.00000
    501       9.6074      0.00000
    502       9.6168      0.00000
    503       9.6301      0.00000
    504       9.6403      0.00000
    505       9.6495      0.00000
    506       9.6669      0.00000
    507       9.6842      0.00000
    508       9.6908      0.00000
    509       9.7091      0.00000
    510       9.7293      0.00000
    511       9.7447      0.00000
    512       9.7586      0.00000
    513       9.7651      0.00000
    514       9.7748      0.00000
    515       9.7886      0.00000
    516       9.8167      0.00000
    517       9.8229      0.00000
    518       9.8344      0.00000
    519       9.8483      0.00000
    520       9.8502      0.00000
    521       9.8855      0.00000
    522       9.8893      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2561      2.00000
      2     -36.2456      2.00000
      3     -36.2211      2.00000
      4     -36.1858      2.00000
      5     -36.1656      2.00000
      6     -36.1037      2.00000
      7     -36.0959      2.00000
      8     -36.0817      2.00000
      9     -35.9849      2.00000
     10     -35.9386      2.00000
     11     -35.8472      2.00000
     12     -35.8221      2.00000
     13     -35.8159      2.00000
     14     -35.8059      2.00000
     15     -35.7731      2.00000
     16     -35.7162      2.00000
     17     -35.7100      2.00000
     18     -35.7059      2.00000
     19     -35.6920      2.00000
     20     -35.6862      2.00000
     21     -35.6828      2.00000
     22     -35.5696      2.00000
     23     -35.5674      2.00000
     24     -35.5451      2.00000
     25     -35.5161      2.00000
     26     -35.5137      2.00000
     27     -35.5072      2.00000
     28     -35.4527      2.00000
     29     -35.4471      2.00000
     30     -35.4388      2.00000
     31     -19.4504      2.00000
     32     -18.6643      2.00000
     33     -18.5218      2.00000
     34     -18.4862      2.00000
     35     -18.3855      2.00000
     36     -18.3313      2.00000
     37     -18.3139      2.00000
     38     -18.2665      2.00000
     39     -18.2347      2.00000
     40     -18.1919      2.00000
     41     -18.1174      2.00000
     42     -18.1013      2.00000
     43     -18.0564      2.00000
     44     -18.0403      2.00000
     45     -18.0153      2.00000
     46     -18.0005      2.00000
     47     -17.9777      2.00000
     48     -17.9121      2.00000
     49     -17.8601      2.00000
     50     -17.6410      2.00000
     51     -17.5947      2.00000
     52     -17.5550      2.00000
     53     -17.4692      2.00000
     54     -17.4577      2.00000
     55     -17.4376      2.00000
     56     -17.4150      2.00000
     57     -17.3880      2.00000
     58     -17.3503      2.00000
     59     -17.3493      2.00000
     60     -17.3183      2.00000
     61     -17.3062      2.00000
     62     -17.2989      2.00000
     63     -17.2863      2.00000
     64     -17.2600      2.00000
     65     -17.2373      2.00000
     66     -17.2220      2.00000
     67     -17.2072      2.00000
     68     -17.1988      2.00000
     69     -17.1763      2.00000
     70     -17.1664      2.00000
     71     -17.1650      2.00000
     72     -17.1460      2.00000
     73     -17.1202      2.00000
     74     -17.1184      2.00000
     75     -17.1024      2.00000
     76     -17.0925      2.00000
     77     -17.0788      2.00000
     78     -17.0684      2.00000
     79     -17.0541      2.00000
     80     -17.0528      2.00000
     81     -17.0362      2.00000
     82     -17.0321      2.00000
     83     -17.0210      2.00000
     84     -17.0156      2.00000
     85     -16.9948      2.00000
     86     -16.9789      2.00000
     87     -16.9755      2.00000
     88     -16.9624      2.00000
     89     -16.9538      2.00000
     90     -16.9439      2.00000
     91     -16.9339      2.00000
     92     -16.9308      2.00000
     93     -16.9130      2.00000
     94     -16.8958      2.00000
     95     -16.8908      2.00000
     96     -16.8828      2.00000
     97     -16.8734      2.00000
     98     -16.8618      2.00000
     99     -16.8527      2.00000
    100     -16.8466      2.00000
    101     -16.8284      2.00000
    102     -16.8187      2.00000
    103     -16.8177      2.00000
    104     -16.8037      2.00000
    105     -16.7910      2.00000
    106     -16.7815      2.00000
    107     -16.7744      2.00000
    108     -16.7695      2.00000
    109     -16.7587      2.00000
    110     -16.7522      2.00000
    111     -16.7402      2.00000
    112     -16.7245      2.00000
    113     -16.7206      2.00000
    114     -16.7125      2.00000
    115     -16.7092      2.00000
    116     -16.7046      2.00000
    117     -16.6890      2.00000
    118     -16.6824      2.00000
    119     -16.6672      2.00000
    120     -16.6464      2.00000
    121     -16.6378      2.00000
    122     -16.6258      2.00000
    123     -16.6087      2.00000
    124     -16.5966      2.00000
    125     -16.5922      2.00000
    126     -16.5878      2.00000
    127     -16.5802      2.00000
    128     -16.5660      2.00000
    129     -16.5546      2.00000
    130     -16.5539      2.00000
    131     -16.5405      2.00000
    132     -16.5054      2.00000
    133     -16.4791      2.00000
    134     -16.4518      2.00000
    135     -16.4425      2.00000
    136     -16.4153      2.00000
    137     -16.4042      2.00000
    138     -16.3734      2.00000
    139     -16.3502      2.00000
    140     -15.7148      2.00000
    141     -15.6556      2.00000
    142     -15.6255      2.00000
    143     -15.5934      2.00000
    144     -15.5379      2.00000
    145     -15.4916      2.00000
    146     -15.4836      2.00000
    147     -15.4520      2.00000
    148     -15.4410      2.00000
    149     -15.4076      2.00000
    150     -15.3823      2.00000
    151     -15.3747      2.00000
    152     -15.3604      2.00000
    153     -15.3470      2.00000
    154     -15.3316      2.00000
    155     -15.3268      2.00000
    156     -15.3000      2.00000
    157     -15.2856      2.00000
    158     -15.2463      2.00000
    159     -15.2292      2.00000
    160     -15.2253      2.00000
    161     -15.2114      2.00000
    162     -15.1983      2.00000
    163     -15.1902      2.00000
    164     -15.1849      2.00000
    165     -15.1772      2.00000
    166     -15.1684      2.00000
    167     -15.1499      2.00000
    168     -15.1435      2.00000
    169     -15.1234      2.00000
    170     -15.0982      2.00000
    171     -15.0816      2.00000
    172     -15.0765      2.00000
    173     -15.0594      2.00000
    174     -15.0467      2.00000
    175     -15.0352      2.00000
    176     -15.0196      2.00000
    177     -15.0091      2.00000
    178     -14.9895      2.00000
    179     -14.9787      2.00000
    180     -14.9600      2.00000
    181     -14.9345      2.00000
    182     -14.9209      2.00000
    183     -14.9184      2.00000
    184     -14.9013      2.00000
    185     -14.8902      2.00000
    186     -14.8707      2.00000
    187     -14.8608      2.00000
    188     -14.8491      2.00000
    189     -14.8301      2.00000
    190     -14.8031      2.00000
    191     -14.7780      2.00000
    192     -14.7653      2.00000
    193     -14.7453      2.00000
    194     -14.7354      2.00000
    195     -14.5946      2.00000
    196     -14.5299      2.00000
    197     -14.4632      2.00000
    198     -14.4623      2.00000
    199      -7.4376      2.00000
    200      -5.4017      2.00000
    201      -5.2849      2.00000
    202      -5.2076      2.00000
    203      -5.1028      2.00000
    204      -5.0707      2.00000
    205      -4.9995      2.00000
    206      -4.9864      2.00000
    207      -4.9674      2.00000
    208      -4.9369      2.00000
    209      -4.8862      2.00000
    210      -4.8059      2.00000
    211      -4.7967      2.00000
    212      -4.7507      2.00000
    213      -4.7065      2.00000
    214      -4.6822      2.00000
    215      -4.6631      2.00000
    216      -4.6098      2.00000
    217      -4.5425      2.00000
    218      -3.7761      2.00000
    219      -3.4259      2.00000
    220      -3.3904      2.00000
    221      -3.2798      2.00000
    222      -3.2153      2.00000
    223      -3.1344      2.00000
    224      -3.1131      2.00000
    225      -3.0945      2.00000
    226      -3.0686      2.00000
    227      -3.0557      2.00000
    228      -3.0143      2.00000
    229      -2.9920      2.00000
    230      -2.9662      2.00000
    231      -2.9601      2.00000
    232      -2.9343      2.00000
    233      -2.9212      2.00000
    234      -2.8964      2.00000
    235      -2.8595      2.00000
    236      -2.8016      2.00000
    237      -2.7910      2.00000
    238      -2.7779      2.00000
    239      -2.7599      2.00000
    240      -2.7531      2.00000
    241      -2.7398      2.00000
    242      -2.7329      2.00000
    243      -2.7170      2.00000
    244      -2.6976      2.00000
    245      -2.6868      2.00000
    246      -2.6706      2.00000
    247      -2.6472      2.00000
    248      -2.6390      2.00000
    249      -2.6295      2.00000
    250      -2.5942      2.00000
    251      -2.5913      2.00000
    252      -2.5769      2.00000
    253      -2.5572      2.00000
    254      -2.5413      2.00000
    255      -2.5168      2.00000
    256      -2.4953      2.00000
    257      -2.4883      2.00000
    258      -2.4557      2.00000
    259      -2.4486      2.00000
    260      -2.4048      2.00000
    261      -2.3828      2.00000
    262      -2.3738      2.00000
    263      -2.3467      2.00000
    264      -2.3355      2.00000
    265      -2.2844      2.00000
    266      -2.2723      2.00000
    267      -2.2340      2.00000
    268      -2.2278      2.00000
    269      -2.1978      2.00000
    270      -2.1791      2.00000
    271      -2.1512      2.00000
    272      -2.1254      2.00000
    273      -2.0961      2.00000
    274      -2.0661      2.00000
    275      -2.0276      2.00000
    276      -1.9760      2.00000
    277      -1.9122      2.00000
    278      -1.6620      2.00000
    279      -1.2088      2.00000
    280      -1.1637      2.00000
    281      -1.0654      2.00000
    282      -1.0475      2.00000
    283      -0.9736      2.00000
    284      -0.9591      2.00000
    285      -0.9396      2.00000
    286      -0.8640      2.00000
    287      -0.8389      2.00000
    288      -0.8213      2.00000
    289      -0.7974      2.00000
    290      -0.7761      2.00000
    291      -0.7459      2.00000
    292      -0.7320      2.00000
    293      -0.7229      2.00000
    294      -0.7052      2.00000
    295      -0.6907      2.00000
    296      -0.6699      2.00000
    297      -0.6620      2.00000
    298      -0.6413      2.00000
    299      -0.6148      2.00000
    300      -0.6019      2.00000
    301      -0.5976      2.00000
    302      -0.5624      2.00000
    303      -0.5506      2.00000
    304      -0.5421      2.00000
    305      -0.4952      2.00000
    306      -0.4913      2.00000
    307      -0.4692      2.00000
    308      -0.4522      2.00000
    309      -0.4368      2.00000
    310      -0.4190      2.00000
    311      -0.3935      2.00000
    312      -0.3732      2.00000
    313      -0.3657      2.00000
    314      -0.3522      2.00000
    315      -0.3397      2.00000
    316      -0.3338      2.00000
    317      -0.3067      2.00000
    318      -0.3023      2.00000
    319      -0.2908      2.00000
    320      -0.2844      2.00000
    321      -0.2627      2.00000
    322      -0.2355      2.00000
    323      -0.2277      2.00000
    324      -0.2227      2.00000
    325      -0.2062      2.00000
    326      -0.1882      2.00000
    327      -0.1807      2.00000
    328      -0.1483      2.00000
    329      -0.1419      2.00000
    330      -0.1255      2.00000
    331      -0.1158      2.00000
    332      -0.1078      2.00000
    333      -0.0657      2.00000
    334      -0.0605      2.00000
    335      -0.0472      2.00000
    336      -0.0028      2.00000
    337       0.0131      2.00000
    338       0.0180      2.00000
    339       0.0414      2.00000
    340       0.0527      2.00000
    341       0.0641      2.00000
    342       0.0895      2.00000
    343       0.0978      2.00000
    344       0.1386      2.00000
    345       0.1606      2.00000
    346       0.1707      2.00000
    347       0.2010      2.00000
    348       0.2184      2.00000
    349       0.2286      2.00000
    350       0.2473      2.00000
    351       0.2539      2.00000
    352       0.2821      2.00000
    353       0.2982      2.00000
    354       0.3331      2.00000
    355       0.3425      2.00000
    356       0.3740      2.00000
    357       0.4072      2.00000
    358       0.4270      2.00000
    359       0.4556      2.00000
    360       0.4700      2.00000
    361       0.4877      2.00000
    362       0.5294      2.00000
    363       0.5537      2.00000
    364       0.5617      2.00000
    365       0.6435      2.00000
    366       0.6740      2.00000
    367       0.6951      2.00000
    368       0.7159      2.00000
    369       0.7555      2.00000
    370       0.8122      2.00000
    371       0.8646      2.00000
    372       0.9181      2.00000
    373       0.9551      2.00000
    374       0.9799      2.00000
    375       1.0156      2.00000
    376       1.0388      2.00000
    377       1.0738      2.00000
    378       1.0816      2.00000
    379       1.1034      2.00000
    380       1.1104      2.00000
    381       1.1372      2.00000
    382       1.1613      2.00000
    383       1.1881      2.00000
    384       1.2034      2.00000
    385       1.2186      2.00000
    386       1.2271      2.00000
    387       1.2371      2.00000
    388       1.2531      2.00000
    389       1.2610      2.00000
    390       1.2645      2.00000
    391       1.3003      2.00000
    392       1.3070      2.00000
    393       1.3145      2.00000
    394       1.3190      2.00000
    395       1.3412      2.00000
    396       1.3582      2.00000
    397       1.3769      2.00000
    398       1.3939      2.00000
    399       1.3953      2.00000
    400       1.4138      2.00000
    401       1.4351      2.00000
    402       1.4487      2.00000
    403       1.4693      2.00000
    404       1.4707      2.00000
    405       1.4755      2.00000
    406       1.4986      2.00000
    407       1.5088      2.00000
    408       1.5352      2.00000
    409       1.5399      2.00000
    410       1.5542      2.00000
    411       1.5603      2.00000
    412       1.5830      2.00000
    413       1.5928      2.00000
    414       1.6074      2.00000
    415       1.6186      2.00000
    416       1.6218      2.00000
    417       1.6474      2.00000
    418       1.6823      2.00000
    419       1.6971      2.00000
    420       1.7105      2.00000
    421       1.7211      2.00000
    422       1.7495      2.00000
    423       1.7638      2.00000
    424       1.7787      2.00000
    425       1.7999      2.00000
    426       1.8060      2.00000
    427       1.8312      2.00000
    428       1.8737      2.00000
    429       1.9281      2.00000
    430       1.9629      2.00000
    431       1.9887      2.00000
    432       2.0368      2.00000
    433       7.0535      0.00000
    434       7.8789      0.00000
    435       7.9455      0.00000
    436       8.0450      0.00000
    437       8.0995      0.00000
    438       8.1790      0.00000
    439       8.2280      0.00000
    440       8.3059      0.00000
    441       8.3886      0.00000
    442       8.4572      0.00000
    443       8.4756      0.00000
    444       8.4955      0.00000
    445       8.5368      0.00000
    446       8.5682      0.00000
    447       8.6028      0.00000
    448       8.6093      0.00000
    449       8.6425      0.00000
    450       8.6883      0.00000
    451       8.7173      0.00000
    452       8.7298      0.00000
    453       8.7525      0.00000
    454       8.7936      0.00000
    455       8.8178      0.00000
    456       8.8302      0.00000
    457       8.8629      0.00000
    458       8.8765      0.00000
    459       8.8993      0.00000
    460       8.9105      0.00000
    461       8.9597      0.00000
    462       8.9726      0.00000
    463       9.0098      0.00000
    464       9.0162      0.00000
    465       9.0257      0.00000
    466       9.0296      0.00000
    467       9.0873      0.00000
    468       9.0947      0.00000
    469       9.1194      0.00000
    470       9.1288      0.00000
    471       9.1404      0.00000
    472       9.1632      0.00000
    473       9.1759      0.00000
    474       9.1951      0.00000
    475       9.2093      0.00000
    476       9.2268      0.00000
    477       9.2345      0.00000
    478       9.2536      0.00000
    479       9.2690      0.00000
    480       9.2840      0.00000
    481       9.3002      0.00000
    482       9.3084      0.00000
    483       9.3204      0.00000
    484       9.3350      0.00000
    485       9.3580      0.00000
    486       9.3638      0.00000
    487       9.3738      0.00000
    488       9.3941      0.00000
    489       9.3976      0.00000
    490       9.4102      0.00000
    491       9.4222      0.00000
    492       9.4443      0.00000
    493       9.4549      0.00000
    494       9.4597      0.00000
    495       9.4827      0.00000
    496       9.5111      0.00000
    497       9.5200      0.00000
    498       9.5372      0.00000
    499       9.5498      0.00000
    500       9.5570      0.00000
    501       9.5643      0.00000
    502       9.5852      0.00000
    503       9.6020      0.00000
    504       9.6086      0.00000
    505       9.6137      0.00000
    506       9.6309      0.00000
    507       9.6505      0.00000
    508       9.6611      0.00000
    509       9.6751      0.00000
    510       9.6911      0.00000
    511       9.7094      0.00000
    512       9.7228      0.00000
    513       9.7296      0.00000
    514       9.7568      0.00000
    515       9.7607      0.00000
    516       9.7640      0.00000
    517       9.7935      0.00000
    518       9.8076      0.00000
    519       9.8288      0.00000
    520       9.8316      0.00000
    521       9.8485      0.00000
    522       9.8888      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2561      2.00000
      2     -36.2456      2.00000
      3     -36.2211      2.00000
      4     -36.1858      2.00000
      5     -36.1656      2.00000
      6     -36.1037      2.00000
      7     -36.0959      2.00000
      8     -36.0817      2.00000
      9     -35.9849      2.00000
     10     -35.9386      2.00000
     11     -35.8472      2.00000
     12     -35.8221      2.00000
     13     -35.8159      2.00000
     14     -35.8059      2.00000
     15     -35.7731      2.00000
     16     -35.7162      2.00000
     17     -35.7100      2.00000
     18     -35.7059      2.00000
     19     -35.6920      2.00000
     20     -35.6862      2.00000
     21     -35.6828      2.00000
     22     -35.5696      2.00000
     23     -35.5674      2.00000
     24     -35.5451      2.00000
     25     -35.5161      2.00000
     26     -35.5137      2.00000
     27     -35.5072      2.00000
     28     -35.4527      2.00000
     29     -35.4471      2.00000
     30     -35.4388      2.00000
     31     -19.4497      2.00000
     32     -18.6607      2.00000
     33     -18.5485      2.00000
     34     -18.4648      2.00000
     35     -18.3703      2.00000
     36     -18.3413      2.00000
     37     -18.3320      2.00000
     38     -18.2537      2.00000
     39     -18.2332      2.00000
     40     -18.1938      2.00000
     41     -18.1247      2.00000
     42     -18.1018      2.00000
     43     -18.0507      2.00000
     44     -18.0319      2.00000
     45     -18.0164      2.00000
     46     -17.9949      2.00000
     47     -17.9822      2.00000
     48     -17.9245      2.00000
     49     -17.8552      2.00000
     50     -17.6305      2.00000
     51     -17.6026      2.00000
     52     -17.5457      2.00000
     53     -17.4682      2.00000
     54     -17.4533      2.00000
     55     -17.4393      2.00000
     56     -17.4176      2.00000
     57     -17.3889      2.00000
     58     -17.3602      2.00000
     59     -17.3354      2.00000
     60     -17.3182      2.00000
     61     -17.3093      2.00000
     62     -17.3024      2.00000
     63     -17.2777      2.00000
     64     -17.2604      2.00000
     65     -17.2374      2.00000
     66     -17.2228      2.00000
     67     -17.2159      2.00000
     68     -17.1935      2.00000
     69     -17.1836      2.00000
     70     -17.1716      2.00000
     71     -17.1601      2.00000
     72     -17.1417      2.00000
     73     -17.1180      2.00000
     74     -17.1127      2.00000
     75     -17.1033      2.00000
     76     -17.0925      2.00000
     77     -17.0808      2.00000
     78     -17.0750      2.00000
     79     -17.0597      2.00000
     80     -17.0494      2.00000
     81     -17.0436      2.00000
     82     -17.0263      2.00000
     83     -17.0138      2.00000
     84     -17.0081      2.00000
     85     -16.9950      2.00000
     86     -16.9836      2.00000
     87     -16.9803      2.00000
     88     -16.9724      2.00000
     89     -16.9610      2.00000
     90     -16.9596      2.00000
     91     -16.9441      2.00000
     92     -16.9330      2.00000
     93     -16.8990      2.00000
     94     -16.8935      2.00000
     95     -16.8852      2.00000
     96     -16.8767      2.00000
     97     -16.8716      2.00000
     98     -16.8564      2.00000
     99     -16.8489      2.00000
    100     -16.8435      2.00000
    101     -16.8313      2.00000
    102     -16.8213      2.00000
    103     -16.8073      2.00000
    104     -16.8002      2.00000
    105     -16.7962      2.00000
    106     -16.7849      2.00000
    107     -16.7775      2.00000
    108     -16.7670      2.00000
    109     -16.7608      2.00000
    110     -16.7551      2.00000
    111     -16.7483      2.00000
    112     -16.7380      2.00000
    113     -16.7179      2.00000
    114     -16.7091      2.00000
    115     -16.7079      2.00000
    116     -16.7031      2.00000
    117     -16.6890      2.00000
    118     -16.6773      2.00000
    119     -16.6645      2.00000
    120     -16.6442      2.00000
    121     -16.6374      2.00000
    122     -16.6275      2.00000
    123     -16.6094      2.00000
    124     -16.5979      2.00000
    125     -16.5921      2.00000
    126     -16.5850      2.00000
    127     -16.5807      2.00000
    128     -16.5641      2.00000
    129     -16.5549      2.00000
    130     -16.5534      2.00000
    131     -16.5395      2.00000
    132     -16.4999      2.00000
    133     -16.4805      2.00000
    134     -16.4575      2.00000
    135     -16.4417      2.00000
    136     -16.4116      2.00000
    137     -16.4046      2.00000
    138     -16.3779      2.00000
    139     -16.3475      2.00000
    140     -15.6959      2.00000
    141     -15.6651      2.00000
    142     -15.6110      2.00000
    143     -15.5985      2.00000
    144     -15.5332      2.00000
    145     -15.5041      2.00000
    146     -15.4950      2.00000
    147     -15.4546      2.00000
    148     -15.4265      2.00000
    149     -15.4040      2.00000
    150     -15.3863      2.00000
    151     -15.3750      2.00000
    152     -15.3659      2.00000
    153     -15.3497      2.00000
    154     -15.3459      2.00000
    155     -15.3194      2.00000
    156     -15.3027      2.00000
    157     -15.2826      2.00000
    158     -15.2488      2.00000
    159     -15.2374      2.00000
    160     -15.2203      2.00000
    161     -15.2040      2.00000
    162     -15.1950      2.00000
    163     -15.1865      2.00000
    164     -15.1859      2.00000
    165     -15.1788      2.00000
    166     -15.1634      2.00000
    167     -15.1565      2.00000
    168     -15.1425      2.00000
    169     -15.1155      2.00000
    170     -15.1038      2.00000
    171     -15.0901      2.00000
    172     -15.0787      2.00000
    173     -15.0587      2.00000
    174     -15.0496      2.00000
    175     -15.0342      2.00000
    176     -15.0104      2.00000
    177     -15.0017      2.00000
    178     -14.9926      2.00000
    179     -14.9764      2.00000
    180     -14.9559      2.00000
    181     -14.9374      2.00000
    182     -14.9262      2.00000
    183     -14.9127      2.00000
    184     -14.9025      2.00000
    185     -14.8957      2.00000
    186     -14.8701      2.00000
    187     -14.8613      2.00000
    188     -14.8473      2.00000
    189     -14.8358      2.00000
    190     -14.7979      2.00000
    191     -14.7748      2.00000
    192     -14.7688      2.00000
    193     -14.7470      2.00000
    194     -14.7343      2.00000
    195     -14.5949      2.00000
    196     -14.5296      2.00000
    197     -14.4639      2.00000
    198     -14.4625      2.00000
    199      -7.4374      2.00000
    200      -5.3798      2.00000
    201      -5.2814      2.00000
    202      -5.2414      2.00000
    203      -5.1065      2.00000
    204      -5.0664      2.00000
    205      -5.0057      2.00000
    206      -4.9802      2.00000
    207      -4.9566      2.00000
    208      -4.9431      2.00000
    209      -4.8879      2.00000
    210      -4.8050      2.00000
    211      -4.7951      2.00000
    212      -4.7490      2.00000
    213      -4.7014      2.00000
    214      -4.6796      2.00000
    215      -4.6676      2.00000
    216      -4.6126      2.00000
    217      -4.5429      2.00000
    218      -3.7057      2.00000
    219      -3.5049      2.00000
    220      -3.3733      2.00000
    221      -3.2665      2.00000
    222      -3.2392      2.00000
    223      -3.1333      2.00000
    224      -3.1201      2.00000
    225      -3.0962      2.00000
    226      -3.0584      2.00000
    227      -3.0525      2.00000
    228      -3.0097      2.00000
    229      -2.9910      2.00000
    230      -2.9701      2.00000
    231      -2.9689      2.00000
    232      -2.9613      2.00000
    233      -2.9109      2.00000
    234      -2.8942      2.00000
    235      -2.8819      2.00000
    236      -2.8035      2.00000
    237      -2.7925      2.00000
    238      -2.7859      2.00000
    239      -2.7480      2.00000
    240      -2.7363      2.00000
    241      -2.7324      2.00000
    242      -2.7202      2.00000
    243      -2.7088      2.00000
    244      -2.7027      2.00000
    245      -2.6818      2.00000
    246      -2.6792      2.00000
    247      -2.6615      2.00000
    248      -2.6433      2.00000
    249      -2.6256      2.00000
    250      -2.6136      2.00000
    251      -2.5972      2.00000
    252      -2.5649      2.00000
    253      -2.5506      2.00000
    254      -2.5427      2.00000
    255      -2.5179      2.00000
    256      -2.4995      2.00000
    257      -2.4812      2.00000
    258      -2.4549      2.00000
    259      -2.4459      2.00000
    260      -2.4025      2.00000
    261      -2.3916      2.00000
    262      -2.3786      2.00000
    263      -2.3388      2.00000
    264      -2.3377      2.00000
    265      -2.2965      2.00000
    266      -2.2765      2.00000
    267      -2.2294      2.00000
    268      -2.2211      2.00000
    269      -2.1855      2.00000
    270      -2.1792      2.00000
    271      -2.1505      2.00000
    272      -2.1299      2.00000
    273      -2.0986      2.00000
    274      -2.0629      2.00000
    275      -2.0120      2.00000
    276      -1.9757      2.00000
    277      -1.9040      2.00000
    278      -1.6614      2.00000
    279      -1.2058      2.00000
    280      -1.1574      2.00000
    281      -1.0727      2.00000
    282      -1.0482      2.00000
    283      -0.9891      2.00000
    284      -0.9411      2.00000
    285      -0.9294      2.00000
    286      -0.8923      2.00000
    287      -0.8498      2.00000
    288      -0.8122      2.00000
    289      -0.7956      2.00000
    290      -0.7769      2.00000
    291      -0.7406      2.00000
    292      -0.7294      2.00000
    293      -0.7174      2.00000
    294      -0.7001      2.00000
    295      -0.6832      2.00000
    296      -0.6579      2.00000
    297      -0.6466      2.00000
    298      -0.6391      2.00000
    299      -0.6276      2.00000
    300      -0.6132      2.00000
    301      -0.5855      2.00000
    302      -0.5617      2.00000
    303      -0.5417      2.00000
    304      -0.5334      2.00000
    305      -0.5317      2.00000
    306      -0.4856      2.00000
    307      -0.4697      2.00000
    308      -0.4625      2.00000
    309      -0.4403      2.00000
    310      -0.4291      2.00000
    311      -0.3949      2.00000
    312      -0.3910      2.00000
    313      -0.3669      2.00000
    314      -0.3556      2.00000
    315      -0.3398      2.00000
    316      -0.3202      2.00000
    317      -0.3115      2.00000
    318      -0.3003      2.00000
    319      -0.2886      2.00000
    320      -0.2669      2.00000
    321      -0.2645      2.00000
    322      -0.2339      2.00000
    323      -0.2269      2.00000
    324      -0.2240      2.00000
    325      -0.2057      2.00000
    326      -0.1990      2.00000
    327      -0.1750      2.00000
    328      -0.1574      2.00000
    329      -0.1390      2.00000
    330      -0.1268      2.00000
    331      -0.1127      2.00000
    332      -0.0943      2.00000
    333      -0.0676      2.00000
    334      -0.0496      2.00000
    335      -0.0293      2.00000
    336      -0.0048      2.00000
    337      -0.0013      2.00000
    338       0.0147      2.00000
    339       0.0330      2.00000
    340       0.0549      2.00000
    341       0.0610      2.00000
    342       0.0781      2.00000
    343       0.1042      2.00000
    344       0.1358      2.00000
    345       0.1669      2.00000
    346       0.1763      2.00000
    347       0.1904      2.00000
    348       0.2142      2.00000
    349       0.2261      2.00000
    350       0.2519      2.00000
    351       0.2547      2.00000
    352       0.2803      2.00000
    353       0.2999      2.00000
    354       0.3284      2.00000
    355       0.3427      2.00000
    356       0.3798      2.00000
    357       0.4052      2.00000
    358       0.4210      2.00000
    359       0.4475      2.00000
    360       0.4787      2.00000
    361       0.4866      2.00000
    362       0.5189      2.00000
    363       0.5538      2.00000
    364       0.5607      2.00000
    365       0.6405      2.00000
    366       0.6733      2.00000
    367       0.6927      2.00000
    368       0.7199      2.00000
    369       0.7507      2.00000
    370       0.8153      2.00000
    371       0.8776      2.00000
    372       0.9245      2.00000
    373       0.9559      2.00000
    374       0.9998      2.00000
    375       1.0190      2.00000
    376       1.0592      2.00000
    377       1.0698      2.00000
    378       1.0887      2.00000
    379       1.0940      2.00000
    380       1.1076      2.00000
    381       1.1292      2.00000
    382       1.1548      2.00000
    383       1.1852      2.00000
    384       1.2022      2.00000
    385       1.2139      2.00000
    386       1.2259      2.00000
    387       1.2323      2.00000
    388       1.2493      2.00000
    389       1.2560      2.00000
    390       1.2656      2.00000
    391       1.2822      2.00000
    392       1.2965      2.00000
    393       1.3226      2.00000
    394       1.3319      2.00000
    395       1.3480      2.00000
    396       1.3618      2.00000
    397       1.3813      2.00000
    398       1.3966      2.00000
    399       1.4116      2.00000
    400       1.4176      2.00000
    401       1.4362      2.00000
    402       1.4475      2.00000
    403       1.4490      2.00000
    404       1.4742      2.00000
    405       1.4762      2.00000
    406       1.4939      2.00000
    407       1.5090      2.00000
    408       1.5184      2.00000
    409       1.5333      2.00000
    410       1.5497      2.00000
    411       1.5652      2.00000
    412       1.5754      2.00000
    413       1.6040      2.00000
    414       1.6143      2.00000
    415       1.6180      2.00000
    416       1.6331      2.00000
    417       1.6634      2.00000
    418       1.6855      2.00000
    419       1.6987      2.00000
    420       1.7128      2.00000
    421       1.7220      2.00000
    422       1.7344      2.00000
    423       1.7554      2.00000
    424       1.7827      2.00000
    425       1.8033      2.00000
    426       1.8117      2.00000
    427       1.8294      2.00000
    428       1.8724      2.00000
    429       1.9268      2.00000
    430       1.9626      2.00000
    431       1.9898      2.00000
    432       2.0353      2.00000
    433       7.0498      0.00000
    434       7.8279      0.00000
    435       7.9447      0.00000
    436       8.0562      0.00000
    437       8.1099      0.00000
    438       8.2009      0.00000
    439       8.2304      0.00000
    440       8.2988      0.00000
    441       8.4047      0.00000
    442       8.4403      0.00000
    443       8.4700      0.00000
    444       8.4847      0.00000
    445       8.5307      0.00000
    446       8.5778      0.00000
    447       8.6229      0.00000
    448       8.6325      0.00000
    449       8.6576      0.00000
    450       8.6927      0.00000
    451       8.7256      0.00000
    452       8.7547      0.00000
    453       8.7650      0.00000
    454       8.7832      0.00000
    455       8.8104      0.00000
    456       8.8338      0.00000
    457       8.8736      0.00000
    458       8.8820      0.00000
    459       8.9087      0.00000
    460       8.9231      0.00000
    461       8.9468      0.00000
    462       8.9551      0.00000
    463       8.9976      0.00000
    464       9.0088      0.00000
    465       9.0258      0.00000
    466       9.0331      0.00000
    467       9.0631      0.00000
    468       9.0944      0.00000
    469       9.1127      0.00000
    470       9.1400      0.00000
    471       9.1463      0.00000
    472       9.1610      0.00000
    473       9.1725      0.00000
    474       9.1943      0.00000
    475       9.2012      0.00000
    476       9.2263      0.00000
    477       9.2316      0.00000
    478       9.2377      0.00000
    479       9.2671      0.00000
    480       9.2820      0.00000
    481       9.2941      0.00000
    482       9.2992      0.00000
    483       9.3209      0.00000
    484       9.3380      0.00000
    485       9.3518      0.00000
    486       9.3629      0.00000
    487       9.3688      0.00000
    488       9.3848      0.00000
    489       9.4072      0.00000
    490       9.4228      0.00000
    491       9.4304      0.00000
    492       9.4445      0.00000
    493       9.4575      0.00000
    494       9.4789      0.00000
    495       9.4982      0.00000
    496       9.5120      0.00000
    497       9.5228      0.00000
    498       9.5366      0.00000
    499       9.5403      0.00000
    500       9.5545      0.00000
    501       9.5689      0.00000
    502       9.5774      0.00000
    503       9.5985      0.00000
    504       9.6018      0.00000
    505       9.6142      0.00000
    506       9.6297      0.00000
    507       9.6472      0.00000
    508       9.6627      0.00000
    509       9.6708      0.00000
    510       9.6841      0.00000
    511       9.6964      0.00000
    512       9.7138      0.00000
    513       9.7289      0.00000
    514       9.7402      0.00000
    515       9.7480      0.00000
    516       9.7687      0.00000
    517       9.8096      0.00000
    518       9.8223      0.00000
    519       9.8310      0.00000
    520       9.8494      0.00000
    521       9.8594      0.00000
    522       9.8771      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2561      2.00000
      2     -36.2456      2.00000
      3     -36.2211      2.00000
      4     -36.1858      2.00000
      5     -36.1656      2.00000
      6     -36.1037      2.00000
      7     -36.0959      2.00000
      8     -36.0817      2.00000
      9     -35.9849      2.00000
     10     -35.9386      2.00000
     11     -35.8472      2.00000
     12     -35.8221      2.00000
     13     -35.8159      2.00000
     14     -35.8059      2.00000
     15     -35.7731      2.00000
     16     -35.7162      2.00000
     17     -35.7100      2.00000
     18     -35.7059      2.00000
     19     -35.6920      2.00000
     20     -35.6862      2.00000
     21     -35.6828      2.00000
     22     -35.5696      2.00000
     23     -35.5674      2.00000
     24     -35.5451      2.00000
     25     -35.5161      2.00000
     26     -35.5137      2.00000
     27     -35.5072      2.00000
     28     -35.4527      2.00000
     29     -35.4471      2.00000
     30     -35.4388      2.00000
     31     -19.4488      2.00000
     32     -18.6556      2.00000
     33     -18.5522      2.00000
     34     -18.4689      2.00000
     35     -18.3877      2.00000
     36     -18.3405      2.00000
     37     -18.2972      2.00000
     38     -18.2705      2.00000
     39     -18.2239      2.00000
     40     -18.2058      2.00000
     41     -18.1288      2.00000
     42     -18.1011      2.00000
     43     -18.0399      2.00000
     44     -18.0306      2.00000
     45     -18.0203      2.00000
     46     -18.0047      2.00000
     47     -17.9846      2.00000
     48     -17.9201      2.00000
     49     -17.8559      2.00000
     50     -17.6448      2.00000
     51     -17.6033      2.00000
     52     -17.4853      2.00000
     53     -17.4715      2.00000
     54     -17.4566      2.00000
     55     -17.4424      2.00000
     56     -17.4272      2.00000
     57     -17.3847      2.00000
     58     -17.3729      2.00000
     59     -17.3446      2.00000
     60     -17.3372      2.00000
     61     -17.3173      2.00000
     62     -17.2955      2.00000
     63     -17.2766      2.00000
     64     -17.2465      2.00000
     65     -17.2380      2.00000
     66     -17.2260      2.00000
     67     -17.2094      2.00000
     68     -17.1925      2.00000
     69     -17.1862      2.00000
     70     -17.1655      2.00000
     71     -17.1600      2.00000
     72     -17.1491      2.00000
     73     -17.1369      2.00000
     74     -17.1181      2.00000
     75     -17.1043      2.00000
     76     -17.0891      2.00000
     77     -17.0812      2.00000
     78     -17.0639      2.00000
     79     -17.0558      2.00000
     80     -17.0464      2.00000
     81     -17.0375      2.00000
     82     -17.0226      2.00000
     83     -17.0217      2.00000
     84     -17.0019      2.00000
     85     -16.9841      2.00000
     86     -16.9792      2.00000
     87     -16.9742      2.00000
     88     -16.9734      2.00000
     89     -16.9535      2.00000
     90     -16.9523      2.00000
     91     -16.9368      2.00000
     92     -16.9249      2.00000
     93     -16.9200      2.00000
     94     -16.9155      2.00000
     95     -16.8915      2.00000
     96     -16.8818      2.00000
     97     -16.8709      2.00000
     98     -16.8622      2.00000
     99     -16.8468      2.00000
    100     -16.8413      2.00000
    101     -16.8373      2.00000
    102     -16.8200      2.00000
    103     -16.8180      2.00000
    104     -16.7973      2.00000
    105     -16.7849      2.00000
    106     -16.7804      2.00000
    107     -16.7781      2.00000
    108     -16.7694      2.00000
    109     -16.7573      2.00000
    110     -16.7529      2.00000
    111     -16.7428      2.00000
    112     -16.7385      2.00000
    113     -16.7200      2.00000
    114     -16.7133      2.00000
    115     -16.7069      2.00000
    116     -16.7005      2.00000
    117     -16.6854      2.00000
    118     -16.6770      2.00000
    119     -16.6678      2.00000
    120     -16.6470      2.00000
    121     -16.6350      2.00000
    122     -16.6277      2.00000
    123     -16.6096      2.00000
    124     -16.5983      2.00000
    125     -16.5969      2.00000
    126     -16.5857      2.00000
    127     -16.5783      2.00000
    128     -16.5658      2.00000
    129     -16.5559      2.00000
    130     -16.5531      2.00000
    131     -16.5395      2.00000
    132     -16.5033      2.00000
    133     -16.4794      2.00000
    134     -16.4522      2.00000
    135     -16.4418      2.00000
    136     -16.4122      2.00000
    137     -16.4058      2.00000
    138     -16.3752      2.00000
    139     -16.3493      2.00000
    140     -15.7171      2.00000
    141     -15.6529      2.00000
    142     -15.6139      2.00000
    143     -15.5768      2.00000
    144     -15.5364      2.00000
    145     -15.4965      2.00000
    146     -15.4875      2.00000
    147     -15.4544      2.00000
    148     -15.4464      2.00000
    149     -15.4072      2.00000
    150     -15.3945      2.00000
    151     -15.3830      2.00000
    152     -15.3543      2.00000
    153     -15.3438      2.00000
    154     -15.3266      2.00000
    155     -15.3156      2.00000
    156     -15.3102      2.00000
    157     -15.2877      2.00000
    158     -15.2479      2.00000
    159     -15.2322      2.00000
    160     -15.2203      2.00000
    161     -15.2132      2.00000
    162     -15.2070      2.00000
    163     -15.1911      2.00000
    164     -15.1784      2.00000
    165     -15.1749      2.00000
    166     -15.1671      2.00000
    167     -15.1580      2.00000
    168     -15.1400      2.00000
    169     -15.1099      2.00000
    170     -15.0983      2.00000
    171     -15.0934      2.00000
    172     -15.0795      2.00000
    173     -15.0541      2.00000
    174     -15.0499      2.00000
    175     -15.0414      2.00000
    176     -15.0125      2.00000
    177     -15.0032      2.00000
    178     -14.9896      2.00000
    179     -14.9822      2.00000
    180     -14.9568      2.00000
    181     -14.9350      2.00000
    182     -14.9235      2.00000
    183     -14.9148      2.00000
    184     -14.8981      2.00000
    185     -14.8931      2.00000
    186     -14.8723      2.00000
    187     -14.8610      2.00000
    188     -14.8478      2.00000
    189     -14.8317      2.00000
    190     -14.8023      2.00000
    191     -14.7766      2.00000
    192     -14.7663      2.00000
    193     -14.7457      2.00000
    194     -14.7361      2.00000
    195     -14.5942      2.00000
    196     -14.5295      2.00000
    197     -14.4684      2.00000
    198     -14.4631      2.00000
    199      -7.4374      2.00000
    200      -5.3899      2.00000
    201      -5.2985      2.00000
    202      -5.2027      2.00000
    203      -5.1043      2.00000
    204      -5.0693      2.00000
    205      -4.9930      2.00000
    206      -4.9903      2.00000
    207      -4.9635      2.00000
    208      -4.9418      2.00000
    209      -4.8855      2.00000
    210      -4.8041      2.00000
    211      -4.7928      2.00000
    212      -4.7541      2.00000
    213      -4.7073      2.00000
    214      -4.6824      2.00000
    215      -4.6631      2.00000
    216      -4.6083      2.00000
    217      -4.5429      2.00000
    218      -3.6870      2.00000
    219      -3.5118      2.00000
    220      -3.3727      2.00000
    221      -3.2589      2.00000
    222      -3.2291      2.00000
    223      -3.1358      2.00000
    224      -3.1136      2.00000
    225      -3.0842      2.00000
    226      -3.0590      2.00000
    227      -3.0421      2.00000
    228      -3.0107      2.00000
    229      -2.9840      2.00000
    230      -2.9669      2.00000
    231      -2.9577      2.00000
    232      -2.9452      2.00000
    233      -2.9338      2.00000
    234      -2.8923      2.00000
    235      -2.8589      2.00000
    236      -2.8467      2.00000
    237      -2.8036      2.00000
    238      -2.7879      2.00000
    239      -2.7631      2.00000
    240      -2.7439      2.00000
    241      -2.7362      2.00000
    242      -2.7339      2.00000
    243      -2.7191      2.00000
    244      -2.7174      2.00000
    245      -2.6817      2.00000
    246      -2.6674      2.00000
    247      -2.6552      2.00000
    248      -2.6331      2.00000
    249      -2.6296      2.00000
    250      -2.6052      2.00000
    251      -2.5960      2.00000
    252      -2.5690      2.00000
    253      -2.5521      2.00000
    254      -2.5476      2.00000
    255      -2.5191      2.00000
    256      -2.4999      2.00000
    257      -2.4821      2.00000
    258      -2.4479      2.00000
    259      -2.4298      2.00000
    260      -2.4103      2.00000
    261      -2.3922      2.00000
    262      -2.3819      2.00000
    263      -2.3490      2.00000
    264      -2.3328      2.00000
    265      -2.2898      2.00000
    266      -2.2767      2.00000
    267      -2.2400      2.00000
    268      -2.2254      2.00000
    269      -2.2024      2.00000
    270      -2.1803      2.00000
    271      -2.1499      2.00000
    272      -2.1282      2.00000
    273      -2.0941      2.00000
    274      -2.0700      2.00000
    275      -2.0316      2.00000
    276      -1.9806      2.00000
    277      -1.9111      2.00000
    278      -1.6628      2.00000
    279      -1.2194      2.00000
    280      -1.1431      2.00000
    281      -1.0458      2.00000
    282      -1.0424      2.00000
    283      -0.9886      2.00000
    284      -0.9495      2.00000
    285      -0.9441      2.00000
    286      -0.8701      2.00000
    287      -0.8461      2.00000
    288      -0.8092      2.00000
    289      -0.7885      2.00000
    290      -0.7780      2.00000
    291      -0.7550      2.00000
    292      -0.7270      2.00000
    293      -0.7142      2.00000
    294      -0.7072      2.00000
    295      -0.6993      2.00000
    296      -0.6776      2.00000
    297      -0.6675      2.00000
    298      -0.6278      2.00000
    299      -0.6194      2.00000
    300      -0.6166      2.00000
    301      -0.5998      2.00000
    302      -0.5614      2.00000
    303      -0.5485      2.00000
    304      -0.5334      2.00000
    305      -0.5210      2.00000
    306      -0.4949      2.00000
    307      -0.4571      2.00000
    308      -0.4437      2.00000
    309      -0.4387      2.00000
    310      -0.4190      2.00000
    311      -0.3865      2.00000
    312      -0.3787      2.00000
    313      -0.3628      2.00000
    314      -0.3496      2.00000
    315      -0.3404      2.00000
    316      -0.3164      2.00000
    317      -0.3073      2.00000
    318      -0.3028      2.00000
    319      -0.2862      2.00000
    320      -0.2776      2.00000
    321      -0.2654      2.00000
    322      -0.2368      2.00000
    323      -0.2279      2.00000
    324      -0.2136      2.00000
    325      -0.2037      2.00000
    326      -0.1878      2.00000
    327      -0.1810      2.00000
    328      -0.1533      2.00000
    329      -0.1389      2.00000
    330      -0.1291      2.00000
    331      -0.1156      2.00000
    332      -0.1075      2.00000
    333      -0.0914      2.00000
    334      -0.0598      2.00000
    335      -0.0372      2.00000
    336      -0.0043      2.00000
    337       0.0055      2.00000
    338       0.0184      2.00000
    339       0.0541      2.00000
    340       0.0588      2.00000
    341       0.0691      2.00000
    342       0.0864      2.00000
    343       0.1045      2.00000
    344       0.1367      2.00000
    345       0.1536      2.00000
    346       0.1780      2.00000
    347       0.2105      2.00000
    348       0.2148      2.00000
    349       0.2234      2.00000
    350       0.2460      2.00000
    351       0.2573      2.00000
    352       0.2846      2.00000
    353       0.2969      2.00000
    354       0.3366      2.00000
    355       0.3429      2.00000
    356       0.3796      2.00000
    357       0.4077      2.00000
    358       0.4185      2.00000
    359       0.4452      2.00000
    360       0.4749      2.00000
    361       0.4934      2.00000
    362       0.5258      2.00000
    363       0.5477      2.00000
    364       0.5602      2.00000
    365       0.6433      2.00000
    366       0.6706      2.00000
    367       0.6971      2.00000
    368       0.7193      2.00000
    369       0.7278      2.00000
    370       0.8616      2.00000
    371       0.8887      2.00000
    372       0.9173      2.00000
    373       0.9578      2.00000
    374       1.0009      2.00000
    375       1.0259      2.00000
    376       1.0327      2.00000
    377       1.0680      2.00000
    378       1.0736      2.00000
    379       1.0852      2.00000
    380       1.1113      2.00000
    381       1.1340      2.00000
    382       1.1635      2.00000
    383       1.1972      2.00000
    384       1.2055      2.00000
    385       1.2152      2.00000
    386       1.2295      2.00000
    387       1.2313      2.00000
    388       1.2392      2.00000
    389       1.2609      2.00000
    390       1.2659      2.00000
    391       1.2809      2.00000
    392       1.3034      2.00000
    393       1.3182      2.00000
    394       1.3351      2.00000
    395       1.3563      2.00000
    396       1.3804      2.00000
    397       1.3913      2.00000
    398       1.4016      2.00000
    399       1.4106      2.00000
    400       1.4233      2.00000
    401       1.4248      2.00000
    402       1.4395      2.00000
    403       1.4512      2.00000
    404       1.4646      2.00000
    405       1.4716      2.00000
    406       1.4879      2.00000
    407       1.4957      2.00000
    408       1.5188      2.00000
    409       1.5212      2.00000
    410       1.5467      2.00000
    411       1.5661      2.00000
    412       1.5843      2.00000
    413       1.6026      2.00000
    414       1.6110      2.00000
    415       1.6134      2.00000
    416       1.6231      2.00000
    417       1.6510      2.00000
    418       1.6830      2.00000
    419       1.6962      2.00000
    420       1.7099      2.00000
    421       1.7239      2.00000
    422       1.7396      2.00000
    423       1.7606      2.00000
    424       1.7768      2.00000
    425       1.8012      2.00000
    426       1.8180      2.00000
    427       1.8298      2.00000
    428       1.8748      2.00000
    429       1.9278      2.00000
    430       1.9654      2.00000
    431       1.9882      2.00000
    432       2.0349      2.00000
    433       7.0071      0.00000
    434       7.8816      0.00000
    435       7.9256      0.00000
    436       8.0438      0.00000
    437       8.0946      0.00000
    438       8.1636      0.00000
    439       8.2556      0.00000
    440       8.3370      0.00000
    441       8.3986      0.00000
    442       8.4748      0.00000
    443       8.4924      0.00000
    444       8.5104      0.00000
    445       8.5400      0.00000
    446       8.5677      0.00000
    447       8.5999      0.00000
    448       8.6176      0.00000
    449       8.6505      0.00000
    450       8.6612      0.00000
    451       8.6808      0.00000
    452       8.7252      0.00000
    453       8.7562      0.00000
    454       8.7953      0.00000
    455       8.8270      0.00000
    456       8.8367      0.00000
    457       8.8659      0.00000
    458       8.8791      0.00000
    459       8.8997      0.00000
    460       8.9346      0.00000
    461       8.9605      0.00000
    462       8.9788      0.00000
    463       9.0023      0.00000
    464       9.0079      0.00000
    465       9.0224      0.00000
    466       9.0421      0.00000
    467       9.0707      0.00000
    468       9.0968      0.00000
    469       9.1052      0.00000
    470       9.1298      0.00000
    471       9.1495      0.00000
    472       9.1598      0.00000
    473       9.1685      0.00000
    474       9.1975      0.00000
    475       9.2068      0.00000
    476       9.2265      0.00000
    477       9.2308      0.00000
    478       9.2444      0.00000
    479       9.2533      0.00000
    480       9.2735      0.00000
    481       9.2807      0.00000
    482       9.2941      0.00000
    483       9.3263      0.00000
    484       9.3299      0.00000
    485       9.3478      0.00000
    486       9.3608      0.00000
    487       9.3666      0.00000
    488       9.3855      0.00000
    489       9.4011      0.00000
    490       9.4194      0.00000
    491       9.4278      0.00000
    492       9.4363      0.00000
    493       9.4674      0.00000
    494       9.4746      0.00000
    495       9.4929      0.00000
    496       9.5088      0.00000
    497       9.5218      0.00000
    498       9.5425      0.00000
    499       9.5498      0.00000
    500       9.5666      0.00000
    501       9.5760      0.00000
    502       9.5858      0.00000
    503       9.5967      0.00000
    504       9.6084      0.00000
    505       9.6142      0.00000
    506       9.6277      0.00000
    507       9.6505      0.00000
    508       9.6633      0.00000
    509       9.6863      0.00000
    510       9.6978      0.00000
    511       9.7101      0.00000
    512       9.7175      0.00000
    513       9.7235      0.00000
    514       9.7518      0.00000
    515       9.7641      0.00000
    516       9.7808      0.00000
    517       9.7954      0.00000
    518       9.8201      0.00000
    519       9.8308      0.00000
    520       9.8518      0.00000
    521       9.8554      0.00000
    522       9.8698      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.234  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.337   0.071
 -0.044   0.055   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.234  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.206
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16912.08354-16803.28143-15831.70340    42.63167   -13.46455   -40.02841
  Hartree  5577.94168  5619.78033  6111.84439    15.41490     3.41544   -17.09276
  E(xc)   -4053.66441 -4053.14395 -4048.86985     0.18650    -0.20735    -0.08629
  Local   -1941.51854 -2070.36086 -3486.58474   -46.42001    -1.16814    51.01980
  n-local -2183.70455 -2182.84677 -2199.49691     1.52455     0.77334    -0.45267
  augment  1164.21713  1162.66394  1165.79928    -0.96199     0.62908     0.50076
  Kinetic 15136.54544 15112.02807 15074.80354   -16.38749     9.42965     5.81009
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.36331   -51.25719   -50.30421    -4.01186    -0.59253    -0.32947
  in kB     -47.29318   -50.12303   -49.19113    -3.92309    -0.57942    -0.32218
  external pressure =      -48.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.395E+01 0.966E+02   -.113E+03 0.556E+01 -.123E+03   0.178E+02 -.950E+01 0.266E+02   -.110E-03 -.650E-04 0.134E-02
   0.105E+03 -.521E+00 0.108E+03   -.125E+03 0.789E+01 -.134E+03   0.204E+02 -.739E+01 0.264E+02   -.159E-03 0.845E-04 -.142E-02
   0.106E+03 0.919E+00 0.911E+02   -.124E+03 0.894E+01 -.117E+03   0.176E+02 -.986E+01 0.255E+02   -.114E-02 -.230E-03 -.443E-03
   -.901E+02 -.650E+00 -.985E+02   0.106E+03 -.107E+02 0.125E+03   -.162E+02 0.113E+02 -.268E+02   -.145E-03 -.490E-04 -.158E-02
   -.107E+03 -.594E+01 -.104E+03   0.126E+03 -.340E+01 0.132E+03   -.188E+02 0.931E+01 -.275E+02   0.106E-02 -.204E-03 0.168E-02
   -.885E+02 -.212E+01 -.105E+03   0.105E+03 -.847E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.292E-03 0.125E-04 0.111E-02
   -.502E+02 0.792E+02 0.967E+02   0.511E+02 -.991E+02 -.123E+03   -.921E+00 0.199E+02 0.266E+02   0.134E-03 -.710E-04 0.133E-02
   -.606E+02 0.856E+02 0.107E+03   0.647E+02 -.107E+03 -.133E+03   -.411E+01 0.210E+02 0.267E+02   0.125E-03 -.431E-03 -.165E-02
   -.562E+02 0.903E+02 0.866E+02   0.568E+02 -.111E+03 -.112E+03   -.638E+00 0.203E+02 0.251E+02   0.806E-03 -.781E-03 -.143E-03
   0.461E+02 -.738E+02 -.915E+02   -.444E+02 0.932E+02 0.118E+03   -.163E+01 -.194E+02 -.264E+02   0.206E-03 -.153E-03 -.175E-02
   0.657E+02 -.850E+02 -.105E+03   -.680E+02 0.106E+03 0.132E+03   0.227E+01 -.206E+02 -.275E+02   -.544E-03 0.135E-02 0.179E-02
   0.450E+02 -.756E+02 -.104E+03   -.443E+02 0.953E+02 0.132E+03   -.745E+00 -.197E+02 -.274E+02   -.153E-03 0.284E-03 0.112E-02
   -.421E+02 -.822E+02 0.970E+02   0.590E+02 0.923E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.466E-04 0.125E-03 0.136E-02
   -.453E+02 -.860E+02 0.105E+03   0.630E+02 0.964E+02 -.132E+03   -.177E+02 -.105E+02 0.272E+02   -.991E-04 0.537E-03 -.123E-02
   -.468E+02 -.894E+02 0.957E+02   0.639E+02 0.995E+02 -.122E+03   -.171E+02 -.101E+02 0.259E+02   0.229E-03 0.109E-02 -.214E-03
   0.401E+02 0.758E+02 -.104E+03   -.571E+02 -.831E+02 0.132E+03   0.170E+02 0.729E+01 -.274E+02   0.564E-04 0.229E-03 -.152E-02
   0.469E+02 0.883E+02 -.968E+02   -.643E+02 -.981E+02 0.124E+03   0.174E+02 0.978E+01 -.275E+02   -.782E-04 -.468E-03 0.754E-03
   0.413E+02 0.769E+02 -.106E+03   -.586E+02 -.859E+02 0.134E+03   0.173E+02 0.899E+01 -.278E+02   -.119E-03 -.278E-03 0.109E-02
   -.917E+02 -.609E+01 0.981E+02   0.109E+03 -.285E+01 -.125E+03   -.175E+02 0.893E+01 0.272E+02   0.177E-03 0.647E-05 -.116E-03
   -.914E+02 -.717E+01 0.106E+03   0.107E+03 -.313E+01 -.135E+03   -.156E+02 0.103E+02 0.287E+02   0.452E-03 -.257E-03 -.316E-04
   -.932E+02 -.274E+01 0.974E+02   0.110E+03 -.685E+01 -.124E+03   -.172E+02 0.958E+01 0.263E+02   0.447E-03 0.129E-03 -.778E-03
   0.849E+02 -.912E+00 -.106E+03   -.101E+03 0.116E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   -.235E-03 0.893E-04 0.833E-03
   0.905E+02 -.956E+01 -.863E+02   -.105E+03 0.209E+02 0.113E+03   0.148E+02 -.113E+02 -.271E+02   -.657E-03 -.161E-03 0.416E-03
   0.854E+02 0.339E+01 -.106E+03   -.102E+03 0.694E+01 0.135E+03   0.164E+02 -.103E+02 -.282E+02   -.512E-03 -.122E-03 -.743E-03
   0.537E+02 -.793E+02 0.977E+02   -.543E+02 0.995E+02 -.125E+03   0.607E+00 -.202E+02 0.271E+02   -.625E-04 0.174E-03 -.120E-03
   0.575E+02 -.742E+02 0.104E+03   -.564E+02 0.933E+02 -.132E+03   -.118E+01 -.191E+02 0.282E+02   -.125E-03 0.452E-03 0.442E-03
   0.505E+02 -.796E+02 0.977E+02   -.507E+02 0.993E+02 -.124E+03   0.118E+00 -.197E+02 0.265E+02   -.355E-03 0.404E-03 -.797E-03
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.942E+02 0.132E+03   0.143E+01 0.193E+02 -.272E+02   0.790E-04 -.276E-03 0.828E-03
   -.427E+02 0.813E+02 -.807E+02   0.399E+02 -.100E+03 0.107E+03   0.274E+01 0.190E+02 -.262E+02   0.648E-03 -.250E-03 -.522E-04
   -.459E+02 0.749E+02 -.106E+03   0.449E+02 -.946E+02 0.134E+03   0.997E+00 0.196E+02 -.283E+02   0.409E-03 -.457E-03 -.746E-03
   0.411E+02 0.857E+02 0.975E+02   -.578E+02 -.978E+02 -.124E+03   0.167E+02 0.121E+02 0.268E+02   -.101E-04 -.109E-03 -.151E-03
   0.468E+02 0.833E+02 0.104E+03   -.640E+02 -.936E+02 -.130E+03   0.171E+02 0.101E+02 0.265E+02   0.149E-03 0.512E-03 0.552E-03
   0.451E+02 0.829E+02 0.951E+02   -.622E+02 -.931E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   -.180E-04 -.479E-03 -.758E-03
   -.442E+02 -.751E+02 -.105E+03   0.618E+02 0.840E+02 0.132E+03   -.176E+02 -.892E+01 -.270E+02   0.974E-04 0.178E-03 0.791E-03
   -.514E+02 -.585E+02 -.906E+02   0.685E+02 0.663E+02 0.116E+03   -.171E+02 -.777E+01 -.258E+02   -.270E-03 0.128E-02 -.246E-04
   -.425E+02 -.789E+02 -.105E+03   0.601E+02 0.883E+02 0.133E+03   -.176E+02 -.938E+01 -.280E+02   0.281E-04 0.426E-03 -.891E-03
   -.654E+02 -.235E+02 -.512E+01   0.911E+02 0.426E+02 0.546E+01   -.257E+02 -.191E+02 -.337E+00   -.595E-04 -.178E-03 0.122E-02
   -.701E+02 -.249E+02 0.585E+01   0.958E+02 0.450E+02 -.526E+01   -.256E+02 -.200E+02 -.552E+00   0.646E-03 0.393E-03 -.672E-03
   -.638E+02 -.234E+02 -.569E+01   0.896E+02 0.423E+02 0.629E+01   -.258E+02 -.190E+02 -.597E+00   -.363E-03 -.644E-03 -.640E-03
   0.643E+02 0.244E+02 -.289E+00   -.903E+02 -.433E+02 0.103E+00   0.260E+02 0.189E+02 0.179E+00   -.124E-03 -.188E-03 -.107E-02
   0.712E+02 0.241E+02 0.844E+01   -.961E+02 -.444E+02 -.941E+01   0.250E+02 0.204E+02 0.100E+01   0.696E-03 0.148E-02 0.955E-03
   0.633E+02 0.239E+02 -.176E+01   -.890E+02 -.431E+02 0.183E+01   0.257E+02 0.192E+02 -.883E-01   0.843E-04 0.242E-03 0.166E-03
   0.521E+02 -.414E+02 -.496E+01   -.815E+02 0.542E+02 0.507E+01   0.294E+02 -.128E+02 -.123E+00   0.228E-03 -.181E-04 0.126E-02
   0.571E+02 -.327E+02 0.577E+01   -.870E+02 0.454E+02 -.602E+01   0.299E+02 -.127E+02 0.294E+00   -.615E-03 0.372E-03 -.689E-03
   0.508E+02 -.455E+02 -.394E+01   -.801E+02 0.584E+02 0.457E+01   0.293E+02 -.129E+02 -.637E+00   0.896E-03 -.176E-04 -.667E-03
   -.523E+02 0.483E+02 -.174E+01   0.815E+02 -.611E+02 0.151E+01   -.292E+02 0.127E+02 0.225E+00   0.174E-03 -.714E-04 -.105E-02
   -.537E+02 0.309E+02 0.918E+01   0.841E+02 -.417E+02 -.991E+01   -.306E+02 0.108E+02 0.760E+00   -.154E-02 0.303E-03 0.861E-03
   -.528E+02 0.433E+02 -.221E+01   0.823E+02 -.560E+02 0.221E+01   -.295E+02 0.127E+02 -.719E-02   -.292E-03 -.501E-04 0.110E-03
   0.112E+02 0.660E+02 -.733E+00   -.753E+01 -.978E+02 0.493E+00   -.371E+01 0.318E+02 0.235E+00   -.851E-04 0.230E-03 0.124E-02
   -.530E+01 0.645E+02 0.137E+02   0.104E+02 -.963E+02 -.139E+02   -.502E+01 0.317E+02 0.225E+00   0.689E-05 -.281E-03 -.600E-03
   0.113E+02 0.677E+02 -.390E+01   -.764E+01 -.994E+02 0.417E+01   -.367E+01 0.318E+02 -.274E+00   -.445E-03 0.853E-03 -.670E-03
   -.907E+01 -.694E+02 -.976E+01   0.554E+01 0.101E+03 0.104E+02   0.353E+01 -.320E+02 -.611E+00   -.433E-04 0.150E-03 -.107E-02
   -.203E+01 -.664E+02 0.308E+01   -.357E+01 0.979E+02 -.328E+01   0.564E+01 -.317E+02 0.200E+00   0.410E-03 -.180E-02 0.943E-03
   -.103E+02 -.668E+02 -.416E+01   0.648E+01 0.987E+02 0.453E+01   0.380E+01 -.319E+02 -.377E+00   0.114E-03 -.239E-03 0.157E-03
   -.859E+02 0.126E+02 0.199E-01   0.114E+03 0.217E+01 -.974E+00   -.285E+02 -.148E+02 0.956E+00   0.600E-04 0.135E-04 0.121E-02
   -.851E+02 0.565E+01 0.308E+02   0.113E+03 0.955E+01 -.345E+02   -.281E+02 -.152E+02 0.368E+01   -.234E-03 -.235E-03 -.862E-03
   -.869E+02 0.119E+02 -.904E+00   0.115E+03 0.300E+01 0.174E+00   -.285E+02 -.149E+02 0.733E+00   -.375E-04 -.343E-03 -.399E-03
   0.847E+02 -.161E+02 -.156E+01   -.113E+03 0.140E+01 0.705E+00   0.285E+02 0.147E+02 0.871E+00   -.527E-05 -.481E-04 -.902E-03
   0.651E+02 0.373E+01 -.995E+01   -.912E+02 -.205E+02 0.118E+02   0.261E+02 0.167E+02 -.186E+01   -.715E-03 0.362E-04 0.801E-03
   0.857E+02 -.138E+02 -.651E-01   -.114E+03 -.961E+00 -.389E+00   0.284E+02 0.148E+02 0.459E+00   0.588E-05 0.168E-03 0.872E-04
   0.325E+02 -.802E+02 0.151E+01   -.596E+02 0.974E+02 -.261E+01   0.270E+02 -.172E+02 0.110E+01   -.561E-04 0.290E-04 0.117E-02
   0.386E+02 -.732E+02 0.159E+02   -.660E+02 0.900E+02 -.185E+02   0.274E+02 -.168E+02 0.261E+01   0.263E-03 -.207E-03 -.792E-03
   0.331E+02 -.821E+02 0.166E+01   -.602E+02 0.995E+02 -.272E+01   0.272E+02 -.174E+02 0.108E+01   0.583E-04 0.276E-03 -.465E-03
   -.334E+02 0.847E+02 -.936E+00   0.606E+02 -.102E+03 0.860E-01   -.272E+02 0.176E+02 0.869E+00   0.196E-03 -.630E-04 -.890E-03
   -.459E+02 0.592E+02 -.217E+01   0.736E+02 -.734E+02 0.364E+01   -.277E+02 0.143E+02 -.146E+01   0.358E-03 -.302E-03 0.713E-03
   -.310E+02 0.811E+02 -.301E+01   0.581E+02 -.983E+02 0.288E+01   -.270E+02 0.172E+02 0.126E+00   -.734E-04 -.626E-04 0.151E-03
   0.551E+02 0.680E+02 -.466E+01   -.565E+02 -.100E+03 0.432E+01   0.148E+01 0.321E+02 0.341E+00   -.449E-04 -.972E-04 0.118E-02
   0.606E+02 0.736E+02 0.328E+01   -.625E+02 -.106E+03 -.320E+01   0.183E+01 0.321E+02 -.695E-01   -.232E-03 -.814E-04 -.804E-03
   0.541E+02 0.682E+02 -.206E+01   -.556E+02 -.100E+03 0.191E+01   0.144E+01 0.322E+02 0.165E+00   -.292E-03 0.767E-05 -.495E-03
   -.534E+02 -.665E+02 0.920E+01   0.548E+02 0.984E+02 -.116E+02   -.142E+01 -.319E+02 0.246E+01   -.386E-05 0.141E-03 -.881E-03
   -.405E+02 -.575E+02 0.104E+02   0.401E+02 0.890E+02 -.112E+02   0.280E+00 -.315E+02 0.727E+00   0.310E-03 0.135E-04 0.818E-03
   -.547E+02 -.680E+02 0.128E+01   0.561E+02 0.100E+03 -.206E+01   -.139E+01 -.320E+02 0.782E+00   0.118E-03 -.119E-03 0.911E-04
   -.190E+00 0.266E+00 0.270E+02   0.221E+00 -.326E-01 -.598E+02   -.312E-01 -.233E+00 0.329E+02   -.549E-05 0.206E-04 0.142E-02
   -.312E+02 -.676E+02 0.140E+02   0.421E+02 0.940E+02 -.284E+02   -.109E+02 -.262E+02 0.141E+02   -.875E-03 -.193E-02 0.217E-02
   0.342E+00 0.911E+00 0.402E+02   -.529E+00 -.955E+00 -.730E+02   0.188E+00 0.487E-01 0.328E+02   0.564E-04 -.733E-04 -.104E-02
   0.688E+00 -.109E+01 0.194E+02   -.554E+00 0.206E+01 -.523E+02   -.138E+00 -.976E+00 0.329E+02   -.539E-04 0.638E-04 -.142E-02
   0.131E+02 0.277E+02 -.357E+01   -.317E+02 -.624E+02 -.623E+01   0.186E+02 0.347E+02 0.967E+01   0.257E-05 -.171E-05 -.322E-03
   -.361E-01 0.440E+00 0.307E+02   -.142E-01 -.416E+00 -.635E+02   0.501E-01 -.238E-01 0.328E+02   0.334E-04 0.108E-04 0.315E-03
   0.105E+03 0.450E+02 -.379E+01   -.104E+03 -.458E+02 0.383E+01   -.193E+01 0.823E+00 -.256E-01   -.884E-04 -.253E-03 0.202E-02
   0.108E+03 0.634E+02 0.946E+01   -.106E+03 -.632E+02 -.974E+01   -.262E+01 -.370E+00 0.287E+00   0.209E-03 0.641E-03 -.938E-03
   0.109E+03 0.503E+02 0.126E+02   -.107E+03 -.511E+02 -.118E+02   -.191E+01 0.735E+00 -.751E+00   -.387E-03 -.103E-02 -.108E-02
   -.109E+03 -.478E+02 -.825E+01   0.107E+03 0.486E+02 0.788E+01   0.198E+01 -.791E+00 0.399E+00   -.170E-03 0.137E-03 -.175E-02
   -.112E+03 -.556E+02 0.446E+01   0.109E+03 0.545E+02 -.405E+01   0.277E+01 0.963E+00 -.409E+00   0.210E-03 0.122E-02 0.152E-02
   -.109E+03 -.488E+02 0.730E+01   0.107E+03 0.495E+02 -.680E+01   0.198E+01 -.757E+00 -.498E+00   0.260E-03 0.395E-03 0.755E-04
   -.953E+02 0.700E+02 -.210E+01   0.950E+02 -.679E+02 0.213E+01   0.320E+00 -.213E+01 -.272E-01   0.274E-03 0.271E-04 0.205E-02
   -.894E+02 0.480E+02 0.166E+02   0.894E+02 -.463E+02 -.172E+02   -.619E-01 -.172E+01 0.495E+00   0.331E-03 -.722E-03 -.705E-03
   -.959E+02 0.715E+02 0.124E+02   0.957E+02 -.694E+02 -.117E+02   0.150E+00 -.204E+01 -.717E+00   0.112E-02 -.268E-03 -.121E-02
   0.899E+02 -.758E+02 -.924E+01   -.897E+02 0.737E+02 0.885E+01   -.186E+00 0.213E+01 0.407E+00   -.159E-04 0.148E-03 -.180E-02
   0.132E+03 -.757E+02 0.790E+01   -.129E+03 0.733E+02 -.764E+01   -.366E+01 0.247E+01 -.282E+00   -.119E-02 -.215E-03 0.176E-02
   0.954E+02 -.693E+02 0.575E+01   -.951E+02 0.672E+02 -.525E+01   -.309E+00 0.208E+01 -.491E+00   -.481E-03 0.108E-03 0.228E-04
   -.111E+02 -.118E+03 -.106E+01   0.949E+01 0.117E+03 0.114E+01   0.162E+01 0.135E+01 -.772E-01   -.191E-03 0.254E-03 0.196E-02
   0.187E+02 -.104E+03 0.136E+02   -.194E+02 0.102E+03 -.142E+02   0.632E+00 0.126E+01 0.530E+00   -.165E-03 0.478E-03 -.642E-03
   -.997E+01 -.118E+03 0.135E+02   0.832E+01 0.117E+03 -.128E+02   0.164E+01 0.120E+01 -.703E+00   -.533E-03 0.118E-02 -.135E-02
   0.138E+02 0.115E+03 -.155E+02   -.120E+02 -.113E+03 0.149E+02   -.174E+01 -.127E+01 0.613E+00   0.352E-04 -.133E-03 -.175E-02
   -.252E+02 0.134E+03 0.844E+01   0.245E+02 -.130E+03 -.833E+01   0.574E+00 -.385E+01 -.118E+00   0.139E-02 -.979E-03 0.168E-02
   0.124E+02 0.118E+03 0.596E+01   -.107E+02 -.117E+03 -.544E+01   -.164E+01 -.131E+01 -.507E+00   0.290E-03 -.462E-03 0.181E-03
   0.248E+00 0.248E+01 -.606E+02   0.627E-01 -.255E+01 0.602E+02   -.306E+00 0.561E-01 0.508E+00   0.222E-03 -.287E-04 -.243E-02
   -.729E+01 0.449E+01 -.463E+02   0.708E+01 -.451E+01 0.469E+02   0.224E+00 -.455E-02 -.603E+00   0.236E-03 0.124E-03 -.102E-04
   0.132E+01 0.128E+01 -.555E+02   -.128E+01 -.125E+01 0.558E+02   -.496E-01 -.241E-01 -.330E+00   0.200E-04 -.241E-04 0.203E-02
   0.238E+01 0.147E+02 0.405E+02   -.233E+01 -.145E+02 -.412E+02   -.755E-01 -.279E+00 0.687E+00   -.150E-03 -.206E-03 -.311E-02
   0.110E+01 -.385E+01 0.603E+02   -.134E+01 0.385E+01 -.596E+02   0.231E+00 -.112E-02 -.660E+00   -.390E-03 -.548E-05 0.106E-02
   -.330E+00 -.103E+00 0.489E+02   0.355E+00 0.102E+00 -.488E+02   -.263E-01 0.304E-02 -.372E-01   -.531E-04 -.220E-04 0.219E-02
   0.479E+01 0.158E+01 -.664E+02   -.467E+01 -.157E+01 0.662E+02   -.125E+00 -.141E-01 0.186E+00   -.593E-04 -.913E-04 0.635E-03
   0.605E+01 -.130E+02 -.406E+02   -.631E+01 0.128E+02 0.402E+02   0.232E+00 0.207E+00 0.358E+00   -.381E-03 -.189E-03 0.269E-03
   0.636E+00 0.187E+01 -.429E+02   -.628E+00 -.185E+01 0.438E+02   -.522E-02 -.220E-01 -.926E+00   -.193E-03 -.512E-04 -.116E-02
   -.572E+01 0.196E+01 0.400E+02   0.570E+01 -.198E+01 -.404E+02   0.193E-01 0.178E-01 0.446E+00   0.112E-03 -.141E-04 0.852E-03
   -.129E+02 0.217E+02 0.542E+02   0.129E+02 -.214E+02 -.551E+02   0.568E-01 -.281E+00 0.894E+00   0.363E-03 -.119E-03 0.550E-03
   -.148E+01 -.217E+01 0.609E+02   0.143E+01 0.216E+01 -.602E+02   0.430E-01 0.122E-01 -.634E+00   0.643E-04 0.629E-04 -.104E-02
   0.102E+02 0.409E+02 -.174E+01   -.112E+02 -.401E+02 0.188E+01   0.992E+00 -.778E+00 -.120E+00   -.609E-04 0.189E-04 0.992E-03
   0.752E+01 0.291E+02 0.147E+02   -.858E+01 -.286E+02 -.146E+02   0.112E+01 -.551E+00 -.653E-01   -.254E-03 -.725E-04 -.539E-03
   0.966E+01 0.411E+02 -.264E+01   -.106E+02 -.403E+02 0.330E+01   0.945E+00 -.829E+00 -.643E+00   -.243E-03 -.229E-03 -.387E-03
   -.765E+01 -.436E+02 -.244E+01   0.870E+01 0.428E+02 0.243E+01   -.105E+01 0.811E+00 0.448E-01   0.155E-04 -.790E-04 -.785E-03
   -.201E+02 -.436E+02 0.161E+00   0.219E+02 0.425E+02 -.317E+00   -.174E+01 0.123E+01 -.113E-01   -.208E-03 0.459E-03 0.541E-03
   -.948E+01 -.420E+02 -.600E+00   0.105E+02 0.412E+02 0.979E+00   -.104E+01 0.765E+00 -.359E+00   0.131E-03 0.355E-04 0.691E-04
   -.408E+02 -.129E+02 -.136E+01   0.406E+02 0.116E+02 0.149E+01   0.198E+00 0.131E+01 -.117E+00   0.434E-04 -.744E-04 0.988E-03
   -.381E+02 -.757E+01 0.112E+02   0.381E+02 0.649E+01 -.114E+02   -.462E-01 0.108E+01 0.252E+00   0.185E-03 -.188E-03 -.494E-03
   -.408E+02 -.123E+02 -.268E+01   0.406E+02 0.111E+02 0.339E+01   0.300E+00 0.123E+01 -.692E+00   0.325E-03 -.957E-04 -.412E-03
   0.427E+02 0.139E+02 0.389E+00   -.424E+02 -.127E+02 -.392E+00   -.253E+00 -.118E+01 0.576E-01   0.119E-03 0.229E-04 -.808E-03
   0.500E+02 0.710E+01 0.220E+01   -.499E+02 -.509E+01 -.219E+01   -.198E+00 -.208E+01 -.182E+00   -.318E-03 -.145E-03 0.473E-03
   0.415E+02 0.123E+02 -.129E+01   -.413E+02 -.110E+02 0.162E+01   -.152E+00 -.128E+01 -.311E+00   -.116E-03 0.130E-03 0.860E-04
   0.316E+02 -.281E+02 -.316E+01   -.305E+02 0.285E+02 0.331E+01   -.117E+01 -.473E+00 -.124E+00   0.111E-04 0.484E-04 0.990E-03
   0.273E+02 -.217E+02 0.552E+01   -.267E+02 0.221E+02 -.620E+01   -.611E+00 -.522E+00 0.602E+00   0.894E-04 0.513E-03 -.470E-03
   0.310E+02 -.314E+02 -.143E+01   -.298E+02 0.318E+02 0.199E+01   -.127E+01 -.382E+00 -.553E+00   -.836E-04 0.320E-03 -.399E-03
   -.307E+02 0.300E+02 -.106E+01   0.295E+02 -.305E+02 0.976E+00   0.124E+01 0.555E+00 0.102E+00   -.473E-04 0.883E-04 -.823E-03
   -.249E+02 0.272E+02 0.811E+01   0.240E+02 -.284E+02 -.754E+01   0.106E+01 0.104E+01 -.605E+00   0.293E-03 0.263E-03 0.547E-03
   -.318E+02 0.293E+02 -.129E+01   0.306E+02 -.298E+02 0.174E+01   0.121E+01 0.513E+00 -.424E+00   -.142E-04 -.165E-03 0.570E-04
   0.624E+00 0.118E+01 -.780E+02   -.680E+00 -.141E+01 0.859E+02   0.416E-01 0.211E+00 -.786E+01   -.141E-04 0.154E-05 -.306E-03
   -.970E+01 -.159E+02 -.726E+02   0.111E+02 0.185E+02 0.803E+02   -.134E+01 -.233E+01 -.775E+01   0.205E-05 -.403E-04 0.880E-04
   -.138E+00 0.193E-01 -.756E+02   0.150E+00 -.213E-01 0.834E+02   -.121E-01 -.442E-04 -.784E+01   0.294E-05 0.257E-05 0.148E-03
   0.525E-01 0.503E+00 -.754E+02   -.660E-01 -.555E+00 0.833E+02   0.112E-01 0.489E-01 -.785E+01   -.321E-05 0.560E-05 0.928E-04
   -.182E+02 -.317E+02 0.522E+02   0.205E+02 0.363E+02 -.581E+02   -.234E+01 -.464E+01 0.578E+01   -.727E-04 -.183E-03 0.232E-03
   -.209E+00 0.288E+00 -.750E+02   0.238E+00 -.309E+00 0.829E+02   -.255E-01 0.269E-01 -.786E+01   0.839E-05 -.379E-05 -.206E-03
   0.163E+02 0.334E+02 -.381E+02   -.187E+02 -.391E+02 0.420E+02   0.245E+01 0.602E+01 -.380E+01   -.348E-04 -.550E-04 0.197E-03
 -----------------------------------------------------------------------------------------------
   -.198E+01 -.675E+01 -.115E+03   -.195E-12 0.270E-12 -.178E-12   0.198E+01 0.675E+01 0.115E+03   -.476E-03 0.802E-03 0.670E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84468      0.70516      0.42475        -0.001767      0.005441     -0.008197
      2.65714      0.62249      7.41391         0.058630     -0.017255      0.009900
      2.82695      0.68545     14.23847         0.008459      0.003214     -0.006639
      1.88211      7.54997      6.39644         0.010441      0.007432     -0.020864
      1.99663      7.57645     13.27066         0.134855     -0.028146      0.078650
      1.88653      7.55815     20.20702         0.003130      0.004886     -0.005040
      7.57471      2.12546      0.43659        -0.004333     -0.003915     -0.006491
      7.70648      2.06235      7.42267        -0.010124      0.053397      0.005933
      7.53411      2.10896     14.26169        -0.032933      0.006678      0.014074
     -2.63559      6.12191      6.35923        -0.023053     -0.003937     -0.029002
     -2.84088      6.20534     13.24729        -0.029324      0.123467      0.096221
     -2.70328      6.14023     20.19597        -0.008429     -0.001045     -0.006790
      3.95535      5.47447      0.42007         0.004881     -0.003054     -0.006653
      3.97881      5.47167      7.33614        -0.055244     -0.088242      0.036172
      3.94103      5.43756     14.24058        -0.001583     -0.039224     -0.015402
      0.84799      2.96622      6.42619        -0.006462     -0.041374      0.008885
      0.79957      2.75095     13.30126        -0.068616     -0.096817      0.097148
      0.83656      2.88810     20.21117         0.005212      0.000160      0.002391
      1.95136      7.63649      3.89609         0.003332     -0.008167     -0.012280
      1.84845      7.53619     10.77198         0.082998      0.015076      0.061778
      1.93405      7.59719     17.70636         0.003117     -0.008884     -0.015709
      2.93306      0.74690      2.92689        -0.000323     -0.006584     -0.006174
      2.95294      0.75596      9.89116         0.080597     -0.006452      0.020067
      2.89149      0.71367     16.74125        -0.001971     -0.006117     -0.006728
     -2.72211      6.16813      3.86023         0.002656      0.009054     -0.014086
     -2.67586      6.13596     10.76056        -0.043114      0.037131      0.046592
     -2.74101      6.15101     17.69415         0.004418      0.009299     -0.017953
      7.47024      2.17120      2.93604         0.003036      0.002616     -0.004166
      7.39363      2.19286      9.89414        -0.061741      0.044061     -0.012030
      7.46135      2.15612     16.75934        -0.003744     -0.001686      0.009242
      0.84733      2.74774      3.92367        -0.009175     -0.003098      0.001013
      0.77993      2.68261     10.83710        -0.064143     -0.229250      0.059805
      0.82551      2.81204     17.71122        -0.014571     -0.002849     -0.006942
      3.97427      5.42470      2.92173        -0.007413      0.005401     -0.005797
      3.95441      5.46909      9.84326         0.032388     -0.033112      0.050623
      3.95822      5.40944     16.74619         0.002298      0.018520     -0.020766
     -0.82607      4.03944      1.68813        -0.006159     -0.003636     -0.001144
     -0.83377      4.04247      8.66251         0.049650      0.033540      0.041059
     -0.84420      4.01911     15.49990        -0.015458     -0.014054      0.005885
      5.64944      4.26836      5.10924        -0.014345     -0.007209     -0.007589
      5.63726      4.23095     12.00045         0.115185      0.054195      0.030666
      5.63083      4.25156     18.94439         0.003403      0.007781     -0.008654
      1.72576      5.54948      1.67976         0.004603     -0.002784     -0.002918
      1.72541      5.56535      8.57866        -0.040105      0.016033      0.037635
      1.71284      5.52948     15.49965         0.015995     -0.002860     -0.008654
      3.07929      2.76242      5.15760        -0.000355     -0.013097     -0.005866
      3.05779      2.74512     12.04035        -0.129634     -0.015998      0.029513
      3.07069      2.75751     18.94169        -0.007612      0.001375     -0.004840
     -0.84779      7.01411      1.65846        -0.001512      0.006800     -0.003134
     -0.88577      7.00706      8.59989         0.048711     -0.023615      0.001582
     -0.87850      6.98594     15.47494         0.000147      0.011366     -0.006051
      5.67315      1.31754      5.17418         0.002871      0.012064     -0.000771
      5.62562      1.26098     12.05662         0.035231     -0.102023      0.010722
      5.64464      1.29064     18.95751         0.001514     -0.006875     -0.004238
      5.04165      1.05181      1.61558         0.002987      0.003030      0.003544
      4.95813      1.05885      8.43922         0.059345     -0.012719     -0.022226
      5.01493      1.02414     15.43669         0.012440     -0.002065      0.003043
     -0.23984      7.28547      5.09949         0.011937      0.000458      0.014833
     -0.20614      7.20071     12.13543         0.050453     -0.061412      0.009906
     -0.24420      7.25179     18.91839         0.002603      0.001750      0.005201
      6.16545      3.85302      1.61844        -0.004638      0.000872      0.004207
      6.17489      3.82171      8.46945         0.015743      0.055812     -0.028782
      6.14917      3.84291     15.43905        -0.016605      0.021858      0.019166
     -1.34121      4.43008      5.06256        -0.002936      0.007088      0.017747
     -1.37647      4.49428     12.11707         0.041593      0.073390      0.011050
     -1.36312      4.44307     18.92516        -0.003367      0.001158      0.003796
      3.16310      3.42307      1.64912         0.001930     -0.004766      0.007058
      3.15408      3.43926      8.59419        -0.078591     -0.011230      0.016431
      3.14734      3.40173     15.47288        -0.009283     -0.017594      0.019665
      1.63690      4.88354      5.03392        -0.013776     -0.020218      0.024796
      1.55746      4.79618     12.02325        -0.085217     -0.097184     -0.034484
      1.62608      4.87804     18.90634         0.001302     -0.004264      0.002890
      0.01463      0.01518      1.90684        -0.000033     -0.000128      0.007865
      4.68173      8.09489      9.11181         0.079018      0.114995     -0.262075
      4.76811      8.27288     15.71485         0.000883      0.004569     -0.044847
      0.01839      0.00762      5.35690        -0.003286     -0.004841     -0.010619
      9.50594     -0.02985     12.14346         0.047345      0.064711     -0.124344
      0.00658      0.00966     19.16915        -0.000197     -0.000103      0.005927
      1.20444      2.08750      1.66440         0.000154      0.000735      0.012531
      1.14621      2.06710      8.58674        -0.082651     -0.180628      0.003795
      1.19570      2.07268     15.54228        -0.000477     -0.011239      0.028915
      3.58669      6.22411      5.08471        -0.006504     -0.019374      0.020744
      3.50256      6.05501     12.05359        -0.008375     -0.082368      0.001832
      3.58319      6.20983     18.95330         0.001977     -0.001641      0.003015
      7.17333      0.01728      1.65673        -0.000329     -0.001597      0.007517
      7.11668      0.01649      8.56454        -0.005437      0.024227     -0.058614
      7.15449      0.00155     15.52414         0.015052      0.002414      0.000445
      2.39537      0.01961      5.08224         0.004438      0.000337      0.014740
      2.61512     -0.02793     12.03945         0.076935      0.048728     -0.013221
      2.39958      0.00823     18.95407         0.001230     -0.000735      0.005985
     -3.56953      6.21548      1.64447         0.000780      0.000007      0.008850
     -3.44010      6.20096      8.50797        -0.070870      0.013759     -0.048138
      5.96725      6.20383     15.51362        -0.007178      0.016735     -0.005994
     -1.18140      2.07085      5.09937         0.002079      0.006593      0.010114
      8.12172      2.25916     12.05988        -0.149829      0.052638     -0.002210
     -1.19091      2.08182     18.96091        -0.002611      0.000148      0.010627
      0.03193      5.51817      6.81411         0.004946     -0.015362      0.019660
      0.01455      5.48653     13.83300         0.012476     -0.024478      0.015291
      0.01836      5.52220     20.68273        -0.000142     -0.000579      0.008888
      4.76252      2.84870      6.79251        -0.025881      0.011579      0.009521
      4.74813      2.77439     13.77317        -0.011864     -0.001671     -0.010092
      4.77458      2.78162     20.65780        -0.000457      0.001681      0.004056
      4.80135      2.76261      3.37927        -0.002104     -0.001509      0.007274
      4.77885      2.72240     10.26166        -0.029831      0.024484     -0.017664
      4.78720      2.75619     17.24470         0.002608     -0.004294      0.008950
      0.00251      5.56272      3.35379         0.001149     -0.001333      0.013873
     -0.00047      5.57121     10.28799         0.001230      0.017643     -0.015787
     -0.00911      5.52566     17.23153        -0.003294      0.004288      0.009461
      3.68809      0.27275      1.65536        -0.002182     -0.014515      0.017314
      3.62247      0.26221      8.57446         0.053571     -0.002023     -0.027626
      3.66101      0.24684     15.48132         0.008709     -0.028349      0.013968
      1.11959      8.05533      5.13847         0.003170     -0.024691      0.031628
      1.13275      8.00536     12.06471         0.060459      0.123512     -0.166292
      1.10934      8.03195     18.95191        -0.012992      0.007959      0.021248
      7.51603      3.06923      1.66917         0.009869      0.004698      0.018749
      7.52817      3.05382      8.60141        -0.090220     -0.004384     -0.006437
      7.49459      3.05447     15.49990         0.017446      0.009971      0.016968
     -2.68496      5.22445      5.09077         0.003991      0.028792      0.053654
     -2.74339      5.25369     12.03484        -0.107943     -0.070006     -0.169294
     -2.71564      5.22542     18.94443        -0.007296     -0.015090      0.020986
      3.16943      4.98505      1.66873        -0.008261      0.009970      0.019842
      3.16855      5.00390      8.57517         0.007520     -0.115945     -0.078726
      3.15637      4.96278     15.50055        -0.017549      0.012849      0.008663
      1.63235      3.32325      5.13048        -0.014058     -0.005832      0.019595
      1.58401      3.23154     12.05394         0.110260     -0.132774     -0.037433
      1.62470      3.31594     18.94701         0.017552      0.011480      0.029395
     -4.76255      8.25362      6.33404        -0.014840     -0.019074      0.054538
      0.13305      0.28413     13.05481         0.112644      0.289769     -0.022978
      0.00810      0.00944     20.14838        -0.000008     -0.002051     -0.012755
      0.01328      0.00875      2.88541        -0.002231     -0.003133     -0.014144
      0.27384      0.59830     11.44451        -0.103546     -0.029467     -0.057512
      4.77170      8.27012     16.69393         0.003738      0.005783      0.025896
      4.36140      7.30161      9.60593         0.090815      0.302565      0.062649
 -----------------------------------------------------------------------------------
    total drift:                               -0.000174      0.001466     -0.004313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.18802642 eV

  energy  without entropy=     -941.18802642  energy(sigma->0) =     -941.18802642
 
 d Force = 0.1641610E-01[ 0.803E-02, 0.248E-01]  d Energy = 0.1641362E-01 0.248E-05
 d Force =-0.3912213E+00[-0.438E+00,-0.345E+00]  d Ewald  =-0.3912204E+00-0.849E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.36331     -4.01186     -0.32947
     -4.01186    -51.25719     -0.59253
     -0.32947     -0.59253    -50.30421
  FORCES: max atom, RMS     0.322052    0.082675
  FORCE total and by dimension    0.953457    0.302565
  Stress total and by dimension   86.775181   51.257192
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.439E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5240
 eigenvalue spectrum of G is  3.9275  0.3222  0.3222


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61456.28 KBytes
  max/ min on nodes  :       5756.51       4783.62

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.82: real time   12.88


----------------------------------------- Iteration   17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1736862E-01  (-0.2554964E+00)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8791825 magnetization 

 Broyden mixing:
  rms(total) = 0.47438E-01    rms(broyden)= 0.47314E-01
  rms(prec ) = 0.48201E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.96905812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76651347
  PAW double counting   =    101776.82789508  -101773.22193671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.19934313
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.20539498 eV

  energy without entropy =     -941.20539498  energy(sigma->0) =     -941.20539498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6395881E-02  (-0.7661112E-02)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8797802 magnetization 

 Broyden mixing:
  rms(total) = 0.18525E-01    rms(broyden)= 0.18476E-01
  rms(prec ) = 0.19411E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0206
  1.0206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.80441330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75390626
  PAW double counting   =    101776.41064975  -101772.80686946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35559853
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21179086 eV

  energy without entropy =     -941.21179086  energy(sigma->0) =     -941.21179086


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5026
 total energy-change (2. order) : 0.7025729E-03  (-0.2334719E-03)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8793870 magnetization 

 Broyden mixing:
  rms(total) = 0.10785E-01    rms(broyden)= 0.10778E-01
  rms(prec ) = 0.11348E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  1.0200  2.1689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.87084579
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75872634
  PAW double counting   =    101774.71105067  -101771.10695493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29359899
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21108829 eV

  energy without entropy =     -941.21108829  energy(sigma->0) =     -941.21108829


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4340
 total energy-change (2. order) : 0.1386747E-03  (-0.1647089E-03)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8787222 magnetization 

 Broyden mixing:
  rms(total) = 0.35287E-02    rms(broyden)= 0.35240E-02
  rms(prec ) = 0.37634E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3566
  2.1280  0.9709  0.9709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.91036293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76209503
  PAW double counting   =    101771.82644624  -101768.22054491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.25911746
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21094961 eV

  energy without entropy =     -941.21094961  energy(sigma->0) =     -941.21094961


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6263
 total energy-change (2. order) : 0.4536989E-04  (-0.1166702E-04)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8787854 magnetization 

 Broyden mixing:
  rms(total) = 0.15268E-02    rms(broyden)= 0.15260E-02
  rms(prec ) = 0.16223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3898
  2.3347  1.1282  1.1282  0.9682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.87994231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75988839
  PAW double counting   =    101771.47683086  -101767.87001544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.28820016
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21090424 eV

  energy without entropy =     -941.21090424  energy(sigma->0) =     -941.21090424


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6081
 total energy-change (2. order) :-0.1021763E-05  (-0.4099901E-05)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8788243 magnetization 

 Broyden mixing:
  rms(total) = 0.68787E-03    rms(broyden)= 0.68715E-03
  rms(prec ) = 0.74102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4662
  2.5428  1.0985  1.1704  1.2597  1.2597

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.87153297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75929759
  PAW double counting   =    101770.97631456  -101767.36845682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29706205
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21090527 eV

  energy without entropy =     -941.21090527  energy(sigma->0) =     -941.21090527


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5301
 total energy-change (2. order) :-0.7803319E-06  (-0.1501540E-05)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8787582 magnetization 

 Broyden mixing:
  rms(total) = 0.38915E-03    rms(broyden)= 0.38897E-03
  rms(prec ) = 0.42089E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4527
  2.7414  1.9443  1.0138  1.0138  1.0016  1.0016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.87621600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75972172
  PAW double counting   =    101770.80068741  -101767.19225435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29337924
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21090605 eV

  energy without entropy =     -941.21090605  energy(sigma->0) =     -941.21090605


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   17(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  3583
 total energy-change (2. order) :-0.1422159E-06  (-0.5209401E-06)
 number of electron     863.9999987 magnetization 
 augmentation part      122.8787582 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49548.47786606
  -Hartree energ DENC   =    -17307.87400456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75958681
  PAW double counting   =    101770.73966797  -101767.13088810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29580274
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.21090619 eV

  energy without entropy =     -941.21090619  energy(sigma->0) =     -941.21090619


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2469       2 -71.5991       3 -71.6083       4 -71.3233       5 -71.7861
       6 -71.2551       7 -71.2308       8 -71.5806       9 -71.6432      10 -71.3685
      11 -71.7183      12 -71.2577      13 -71.2491      14 -71.5081      15 -71.6146
      16 -71.3182      17 -71.7885      18 -71.2488      19 -71.3016      20 -71.7739
      21 -71.3367      22 -71.2249      23 -71.6488      24 -71.4562      25 -71.3345
      26 -71.7307      27 -71.3329      28 -71.2117      29 -71.6861      30 -71.4740
      31 -71.2886      32 -71.9084      33 -71.3470      34 -71.2218      35 -71.7014
      36 -71.4711      37 -71.4579      38 -71.8088      39 -71.7739      40 -71.5773
      41 -72.0341      42 -71.5243      43 -71.4640      44 -71.7376      45 -71.7834
      46 -71.5745      47 -71.9994      48 -71.5282      49 -71.4691      50 -71.8174
      51 -71.7508      52 -71.5493      53 -72.0994      54 -71.5227      55 -71.4401
      56 -71.8089      57 -71.7222      58 -71.5306      59 -72.1441      60 -71.5030
      61 -71.4279      62 -71.8057      63 -71.7405      64 -71.5397      65 -72.0555
      66 -71.5030      67 -71.4394      68 -71.7582      69 -71.7441      70 -71.5300
      71 -72.0938      72 -71.5038      73 -70.9097      74 -70.8994      75 -71.1847
      76 -71.0556      77 -74.7347      78 -70.9679      79 -44.3289      80 -44.9798
      81 -44.5408      82 -44.4279      83 -45.1164      84 -44.3865      85 -44.3224
      86 -44.5886      87 -44.5727      88 -44.4510      89 -45.0672      90 -44.3848
      91 -44.3129      92 -44.6990      93 -44.5783      94 -44.4488      95 -45.1104
      96 -44.3771      97 -44.8823      98 -44.9647      99 -44.6604     100 -44.6973
     101 -44.9893     102 -44.5649     103 -44.7045     104 -45.1027     105 -44.8223
     106 -44.5758     107 -45.0372     108 -44.7212     109 -86.2796     110 -86.6550
     111 -86.5714     112 -86.3622     113 -86.8666     114 -86.3395     115 -86.2706
     116 -86.6522     117 -86.5887     118 -86.3843     119 -86.8079     120 -86.3391
     121 -86.2794     122 -86.6176     123 -86.5848     124 -86.3679     125 -86.8775
     126 -86.3414     127 -35.7788     128 -38.3173     129 -35.6786     130 -35.6365
     131 -38.2134     132 -35.8740     133 -35.5875
 
 
 
 E-fermi :   2.2899     XC(G=0): -10.0055     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2569      2.00000
      2     -36.2435      2.00000
      3     -36.2163      2.00000
      4     -36.2110      2.00000
      5     -36.1548      2.00000
      6     -36.1088      2.00000
      7     -36.0902      2.00000
      8     -36.0828      2.00000
      9     -35.9870      2.00000
     10     -35.9325      2.00000
     11     -35.8410      2.00000
     12     -35.8301      2.00000
     13     -35.8224      2.00000
     14     -35.8092      2.00000
     15     -35.7714      2.00000
     16     -35.7167      2.00000
     17     -35.7041      2.00000
     18     -35.6995      2.00000
     19     -35.6966      2.00000
     20     -35.6842      2.00000
     21     -35.6718      2.00000
     22     -35.5740      2.00000
     23     -35.5704      2.00000
     24     -35.5520      2.00000
     25     -35.5116      2.00000
     26     -35.5088      2.00000
     27     -35.5018      2.00000
     28     -35.4520      2.00000
     29     -35.4461      2.00000
     30     -35.4378      2.00000
     31     -19.4215      2.00000
     32     -18.6337      2.00000
     33     -18.5535      2.00000
     34     -18.5105      2.00000
     35     -18.3553      2.00000
     36     -18.3427      2.00000
     37     -18.3060      2.00000
     38     -18.2732      2.00000
     39     -18.2346      2.00000
     40     -18.2198      2.00000
     41     -18.1085      2.00000
     42     -18.0760      2.00000
     43     -18.0495      2.00000
     44     -18.0378      2.00000
     45     -18.0162      2.00000
     46     -18.0123      2.00000
     47     -17.9709      2.00000
     48     -17.8918      2.00000
     49     -17.8863      2.00000
     50     -17.6676      2.00000
     51     -17.5990      2.00000
     52     -17.5315      2.00000
     53     -17.4897      2.00000
     54     -17.4708      2.00000
     55     -17.4305      2.00000
     56     -17.3964      2.00000
     57     -17.3848      2.00000
     58     -17.3684      2.00000
     59     -17.3573      2.00000
     60     -17.3341      2.00000
     61     -17.2962      2.00000
     62     -17.2823      2.00000
     63     -17.2800      2.00000
     64     -17.2732      2.00000
     65     -17.2649      2.00000
     66     -17.2375      2.00000
     67     -17.2034      2.00000
     68     -17.1928      2.00000
     69     -17.1727      2.00000
     70     -17.1610      2.00000
     71     -17.1545      2.00000
     72     -17.1344      2.00000
     73     -17.1294      2.00000
     74     -17.1234      2.00000
     75     -17.0911      2.00000
     76     -17.0855      2.00000
     77     -17.0750      2.00000
     78     -17.0599      2.00000
     79     -17.0542      2.00000
     80     -17.0475      2.00000
     81     -17.0350      2.00000
     82     -17.0310      2.00000
     83     -17.0268      2.00000
     84     -17.0003      2.00000
     85     -16.9873      2.00000
     86     -16.9765      2.00000
     87     -16.9733      2.00000
     88     -16.9547      2.00000
     89     -16.9493      2.00000
     90     -16.9453      2.00000
     91     -16.9420      2.00000
     92     -16.9240      2.00000
     93     -16.9117      2.00000
     94     -16.9070      2.00000
     95     -16.8815      2.00000
     96     -16.8769      2.00000
     97     -16.8687      2.00000
     98     -16.8589      2.00000
     99     -16.8577      2.00000
    100     -16.8501      2.00000
    101     -16.8338      2.00000
    102     -16.8261      2.00000
    103     -16.8251      2.00000
    104     -16.8076      2.00000
    105     -16.8023      2.00000
    106     -16.7844      2.00000
    107     -16.7717      2.00000
    108     -16.7705      2.00000
    109     -16.7627      2.00000
    110     -16.7578      2.00000
    111     -16.7368      2.00000
    112     -16.7214      2.00000
    113     -16.7068      2.00000
    114     -16.7019      2.00000
    115     -16.6977      2.00000
    116     -16.6893      2.00000
    117     -16.6834      2.00000
    118     -16.6785      2.00000
    119     -16.6662      2.00000
    120     -16.6642      2.00000
    121     -16.6425      2.00000
    122     -16.6376      2.00000
    123     -16.6043      2.00000
    124     -16.6027      2.00000
    125     -16.5930      2.00000
    126     -16.5827      2.00000
    127     -16.5706      2.00000
    128     -16.5689      2.00000
    129     -16.5525      2.00000
    130     -16.5504      2.00000
    131     -16.5437      2.00000
    132     -16.4894      2.00000
    133     -16.4809      2.00000
    134     -16.4563      2.00000
    135     -16.4349      2.00000
    136     -16.4323      2.00000
    137     -16.4094      2.00000
    138     -16.3574      2.00000
    139     -16.3517      2.00000
    140     -15.7290      2.00000
    141     -15.6772      2.00000
    142     -15.6578      2.00000
    143     -15.6047      2.00000
    144     -15.5335      2.00000
    145     -15.4895      2.00000
    146     -15.4583      2.00000
    147     -15.4383      2.00000
    148     -15.4229      2.00000
    149     -15.3902      2.00000
    150     -15.3809      2.00000
    151     -15.3741      2.00000
    152     -15.3563      2.00000
    153     -15.3520      2.00000
    154     -15.3410      2.00000
    155     -15.3205      2.00000
    156     -15.3080      2.00000
    157     -15.2856      2.00000
    158     -15.2503      2.00000
    159     -15.2381      2.00000
    160     -15.2141      2.00000
    161     -15.1958      2.00000
    162     -15.1933      2.00000
    163     -15.1830      2.00000
    164     -15.1764      2.00000
    165     -15.1701      2.00000
    166     -15.1613      2.00000
    167     -15.1460      2.00000
    168     -15.1352      2.00000
    169     -15.1286      2.00000
    170     -15.1023      2.00000
    171     -15.0985      2.00000
    172     -15.0717      2.00000
    173     -15.0656      2.00000
    174     -15.0619      2.00000
    175     -15.0178      2.00000
    176     -14.9924      2.00000
    177     -14.9743      2.00000
    178     -14.9714      2.00000
    179     -14.9581      2.00000
    180     -14.9536      2.00000
    181     -14.9415      2.00000
    182     -14.9372      2.00000
    183     -14.9368      2.00000
    184     -14.9331      2.00000
    185     -14.8969      2.00000
    186     -14.8622      2.00000
    187     -14.8571      2.00000
    188     -14.8433      2.00000
    189     -14.8389      2.00000
    190     -14.8320      2.00000
    191     -14.7688      2.00000
    192     -14.7648      2.00000
    193     -14.7504      2.00000
    194     -14.7387      2.00000
    195     -14.6092      2.00000
    196     -14.5394      2.00000
    197     -14.4889      2.00000
    198     -14.4597      2.00000
    199      -7.4034      2.00000
    200      -5.4900      2.00000
    201      -5.2307      2.00000
    202      -5.1856      2.00000
    203      -5.1695      2.00000
    204      -5.1096      2.00000
    205      -4.9950      2.00000
    206      -4.9801      2.00000
    207      -4.9446      2.00000
    208      -4.9273      2.00000
    209      -4.9197      2.00000
    210      -4.8183      2.00000
    211      -4.7411      2.00000
    212      -4.7343      2.00000
    213      -4.6802      2.00000
    214      -4.6712      2.00000
    215      -4.6505      2.00000
    216      -4.5981      2.00000
    217      -4.5932      2.00000
    218      -3.6486      2.00000
    219      -3.3343      2.00000
    220      -3.3040      2.00000
    221      -3.2521      2.00000
    222      -3.1508      2.00000
    223      -3.1043      2.00000
    224      -3.0813      2.00000
    225      -3.0659      2.00000
    226      -3.0542      2.00000
    227      -3.0351      2.00000
    228      -2.9843      2.00000
    229      -2.9477      2.00000
    230      -2.9285      2.00000
    231      -2.9117      2.00000
    232      -2.8670      2.00000
    233      -2.8494      2.00000
    234      -2.8439      2.00000
    235      -2.8345      2.00000
    236      -2.8211      2.00000
    237      -2.8162      2.00000
    238      -2.8001      2.00000
    239      -2.7899      2.00000
    240      -2.7817      2.00000
    241      -2.7611      2.00000
    242      -2.7556      2.00000
    243      -2.7361      2.00000
    244      -2.7220      2.00000
    245      -2.6871      2.00000
    246      -2.6635      2.00000
    247      -2.6585      2.00000
    248      -2.6336      2.00000
    249      -2.6278      2.00000
    250      -2.6099      2.00000
    251      -2.6079      2.00000
    252      -2.5841      2.00000
    253      -2.5679      2.00000
    254      -2.5368      2.00000
    255      -2.5313      2.00000
    256      -2.5209      2.00000
    257      -2.4748      2.00000
    258      -2.4645      2.00000
    259      -2.4556      2.00000
    260      -2.4426      2.00000
    261      -2.3719      2.00000
    262      -2.3573      2.00000
    263      -2.3520      2.00000
    264      -2.3514      2.00000
    265      -2.3378      2.00000
    266      -2.3048      2.00000
    267      -2.2959      2.00000
    268      -2.2856      2.00000
    269      -2.2187      2.00000
    270      -2.2034      2.00000
    271      -2.1991      2.00000
    272      -2.1810      2.00000
    273      -2.1728      2.00000
    274      -2.1524      2.00000
    275      -2.0790      2.00000
    276      -1.9873      2.00000
    277      -1.9036      2.00000
    278      -1.6652      2.00000
    279      -1.3466      2.00000
    280      -1.2617      2.00000
    281      -1.0766      2.00000
    282      -1.0557      2.00000
    283      -1.0366      2.00000
    284      -1.0104      2.00000
    285      -0.9130      2.00000
    286      -0.8983      2.00000
    287      -0.8822      2.00000
    288      -0.8557      2.00000
    289      -0.8417      2.00000
    290      -0.8170      2.00000
    291      -0.7563      2.00000
    292      -0.7406      2.00000
    293      -0.7303      2.00000
    294      -0.7064      2.00000
    295      -0.6763      2.00000
    296      -0.6618      2.00000
    297      -0.6494      2.00000
    298      -0.6264      2.00000
    299      -0.5987      2.00000
    300      -0.5914      2.00000
    301      -0.5874      2.00000
    302      -0.5714      2.00000
    303      -0.5335      2.00000
    304      -0.5253      2.00000
    305      -0.5188      2.00000
    306      -0.4972      2.00000
    307      -0.4465      2.00000
    308      -0.4381      2.00000
    309      -0.4217      2.00000
    310      -0.4113      2.00000
    311      -0.4012      2.00000
    312      -0.3967      2.00000
    313      -0.3877      2.00000
    314      -0.3795      2.00000
    315      -0.3623      2.00000
    316      -0.3311      2.00000
    317      -0.3092      2.00000
    318      -0.2968      2.00000
    319      -0.2850      2.00000
    320      -0.2741      2.00000
    321      -0.2506      2.00000
    322      -0.2375      2.00000
    323      -0.2356      2.00000
    324      -0.2288      2.00000
    325      -0.1798      2.00000
    326      -0.1759      2.00000
    327      -0.1319      2.00000
    328      -0.1245      2.00000
    329      -0.1142      2.00000
    330      -0.0987      2.00000
    331      -0.0917      2.00000
    332      -0.0810      2.00000
    333      -0.0597      2.00000
    334      -0.0507      2.00000
    335      -0.0365      2.00000
    336       0.0045      2.00000
    337       0.0089      2.00000
    338       0.0317      2.00000
    339       0.0813      2.00000
    340       0.1022      2.00000
    341       0.1213      2.00000
    342       0.1299      2.00000
    343       0.1430      2.00000
    344       0.1569      2.00000
    345       0.1862      2.00000
    346       0.2118      2.00000
    347       0.2238      2.00000
    348       0.2433      2.00000
    349       0.2643      2.00000
    350       0.2658      2.00000
    351       0.2858      2.00000
    352       0.2902      2.00000
    353       0.2972      2.00000
    354       0.3104      2.00000
    355       0.3652      2.00000
    356       0.3685      2.00000
    357       0.3983      2.00000
    358       0.4134      2.00000
    359       0.4268      2.00000
    360       0.4293      2.00000
    361       0.4466      2.00000
    362       0.4501      2.00000
    363       0.5229      2.00000
    364       0.5256      2.00000
    365       0.5641      2.00000
    366       0.6425      2.00000
    367       0.6458      2.00000
    368       0.7730      2.00000
    369       0.8103      2.00000
    370       0.8970      2.00000
    371       0.9015      2.00000
    372       0.9119      2.00000
    373       0.9692      2.00000
    374       1.0096      2.00000
    375       1.0188      2.00000
    376       1.0294      2.00000
    377       1.0534      2.00000
    378       1.0716      2.00000
    379       1.0785      2.00000
    380       1.0925      2.00000
    381       1.1180      2.00000
    382       1.1342      2.00000
    383       1.1405      2.00000
    384       1.1560      2.00000
    385       1.1795      2.00000
    386       1.1935      2.00000
    387       1.2059      2.00000
    388       1.2188      2.00000
    389       1.2432      2.00000
    390       1.2571      2.00000
    391       1.2603      2.00000
    392       1.2745      2.00000
    393       1.2851      2.00000
    394       1.3101      2.00000
    395       1.3249      2.00000
    396       1.3461      2.00000
    397       1.3671      2.00000
    398       1.4070      2.00000
    399       1.4365      2.00000
    400       1.4424      2.00000
    401       1.4497      2.00000
    402       1.4573      2.00000
    403       1.4654      2.00000
    404       1.4776      2.00000
    405       1.4877      2.00000
    406       1.4967      2.00000
    407       1.5086      2.00000
    408       1.5627      2.00000
    409       1.5673      2.00000
    410       1.5800      2.00000
    411       1.5843      2.00000
    412       1.5901      2.00000
    413       1.5982      2.00000
    414       1.6183      2.00000
    415       1.6487      2.00000
    416       1.6545      2.00000
    417       1.6770      2.00000
    418       1.7018      2.00000
    419       1.7324      2.00000
    420       1.7473      2.00000
    421       1.7578      2.00000
    422       1.7824      2.00000
    423       1.7850      2.00000
    424       1.8180      2.00000
    425       1.8234      2.00000
    426       1.8778      2.00000
    427       1.9050      2.00000
    428       1.9090      2.00000
    429       1.9188      2.00000
    430       1.9844      2.00000
    431       1.9877      2.00000
    432       2.0016      2.00000
    433       6.7178      0.00000
    434       7.5114      0.00000
    435       7.6962      0.00000
    436       8.0666      0.00000
    437       8.1315      0.00000
    438       8.1572      0.00000
    439       8.1621      0.00000
    440       8.3442      0.00000
    441       8.4298      0.00000
    442       8.4981      0.00000
    443       8.5298      0.00000
    444       8.5624      0.00000
    445       8.5688      0.00000
    446       8.5779      0.00000
    447       8.5827      0.00000
    448       8.6266      0.00000
    449       8.6616      0.00000
    450       8.6781      0.00000
    451       8.7047      0.00000
    452       8.7281      0.00000
    453       8.7520      0.00000
    454       8.7609      0.00000
    455       8.8345      0.00000
    456       8.8470      0.00000
    457       8.8892      0.00000
    458       8.9118      0.00000
    459       8.9263      0.00000
    460       8.9311      0.00000
    461       8.9356      0.00000
    462       8.9455      0.00000
    463       8.9705      0.00000
    464       8.9825      0.00000
    465       8.9903      0.00000
    466       9.0091      0.00000
    467       9.0269      0.00000
    468       9.0455      0.00000
    469       9.0631      0.00000
    470       9.1307      0.00000
    471       9.1511      0.00000
    472       9.1551      0.00000
    473       9.1974      0.00000
    474       9.2078      0.00000
    475       9.2198      0.00000
    476       9.2331      0.00000
    477       9.2522      0.00000
    478       9.2657      0.00000
    479       9.2860      0.00000
    480       9.2884      0.00000
    481       9.3022      0.00000
    482       9.3114      0.00000
    483       9.3163      0.00000
    484       9.3382      0.00000
    485       9.3566      0.00000
    486       9.3832      0.00000
    487       9.4105      0.00000
    488       9.4397      0.00000
    489       9.4435      0.00000
    490       9.4548      0.00000
    491       9.4671      0.00000
    492       9.4800      0.00000
    493       9.4846      0.00000
    494       9.4999      0.00000
    495       9.5074      0.00000
    496       9.5206      0.00000
    497       9.5256      0.00000
    498       9.5429      0.00000
    499       9.5793      0.00000
    500       9.5926      0.00000
    501       9.6046      0.00000
    502       9.6194      0.00000
    503       9.6315      0.00000
    504       9.6393      0.00000
    505       9.6515      0.00000
    506       9.6681      0.00000
    507       9.6834      0.00000
    508       9.6927      0.00000
    509       9.7084      0.00000
    510       9.7283      0.00000
    511       9.7434      0.00000
    512       9.7576      0.00000
    513       9.7640      0.00000
    514       9.7759      0.00000
    515       9.7883      0.00000
    516       9.8167      0.00000
    517       9.8228      0.00000
    518       9.8329      0.00000
    519       9.8478      0.00000
    520       9.8518      0.00000
    521       9.8857      0.00000
    522       9.8887      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2569      2.00000
      2     -36.2435      2.00000
      3     -36.2163      2.00000
      4     -36.2109      2.00000
      5     -36.1548      2.00000
      6     -36.1088      2.00000
      7     -36.0902      2.00000
      8     -36.0828      2.00000
      9     -35.9870      2.00000
     10     -35.9325      2.00000
     11     -35.8410      2.00000
     12     -35.8301      2.00000
     13     -35.8224      2.00000
     14     -35.8092      2.00000
     15     -35.7714      2.00000
     16     -35.7167      2.00000
     17     -35.7042      2.00000
     18     -35.6995      2.00000
     19     -35.6966      2.00000
     20     -35.6842      2.00000
     21     -35.6718      2.00000
     22     -35.5740      2.00000
     23     -35.5704      2.00000
     24     -35.5520      2.00000
     25     -35.5116      2.00000
     26     -35.5088      2.00000
     27     -35.5018      2.00000
     28     -35.4520      2.00000
     29     -35.4461      2.00000
     30     -35.4378      2.00000
     31     -19.4276      2.00000
     32     -18.6589      2.00000
     33     -18.5182      2.00000
     34     -18.4821      2.00000
     35     -18.3920      2.00000
     36     -18.3286      2.00000
     37     -18.3183      2.00000
     38     -18.2661      2.00000
     39     -18.2352      2.00000
     40     -18.1909      2.00000
     41     -18.1219      2.00000
     42     -18.0966      2.00000
     43     -18.0600      2.00000
     44     -18.0395      2.00000
     45     -18.0120      2.00000
     46     -18.0014      2.00000
     47     -17.9759      2.00000
     48     -17.9113      2.00000
     49     -17.8595      2.00000
     50     -17.6378      2.00000
     51     -17.5962      2.00000
     52     -17.5514      2.00000
     53     -17.4723      2.00000
     54     -17.4612      2.00000
     55     -17.4385      2.00000
     56     -17.4150      2.00000
     57     -17.3882      2.00000
     58     -17.3611      2.00000
     59     -17.3501      2.00000
     60     -17.3168      2.00000
     61     -17.3018      2.00000
     62     -17.2967      2.00000
     63     -17.2814      2.00000
     64     -17.2577      2.00000
     65     -17.2399      2.00000
     66     -17.2225      2.00000
     67     -17.2070      2.00000
     68     -17.2012      2.00000
     69     -17.1816      2.00000
     70     -17.1716      2.00000
     71     -17.1640      2.00000
     72     -17.1480      2.00000
     73     -17.1205      2.00000
     74     -17.1193      2.00000
     75     -17.1042      2.00000
     76     -17.0937      2.00000
     77     -17.0768      2.00000
     78     -17.0708      2.00000
     79     -17.0561      2.00000
     80     -17.0549      2.00000
     81     -17.0377      2.00000
     82     -17.0319      2.00000
     83     -17.0196      2.00000
     84     -17.0170      2.00000
     85     -16.9919      2.00000
     86     -16.9767      2.00000
     87     -16.9750      2.00000
     88     -16.9613      2.00000
     89     -16.9518      2.00000
     90     -16.9403      2.00000
     91     -16.9368      2.00000
     92     -16.9310      2.00000
     93     -16.9124      2.00000
     94     -16.8950      2.00000
     95     -16.8905      2.00000
     96     -16.8824      2.00000
     97     -16.8740      2.00000
     98     -16.8622      2.00000
     99     -16.8550      2.00000
    100     -16.8429      2.00000
    101     -16.8290      2.00000
    102     -16.8200      2.00000
    103     -16.8133      2.00000
    104     -16.8038      2.00000
    105     -16.7942      2.00000
    106     -16.7795      2.00000
    107     -16.7737      2.00000
    108     -16.7686      2.00000
    109     -16.7547      2.00000
    110     -16.7484      2.00000
    111     -16.7410      2.00000
    112     -16.7255      2.00000
    113     -16.7218      2.00000
    114     -16.7120      2.00000
    115     -16.7078      2.00000
    116     -16.7036      2.00000
    117     -16.6916      2.00000
    118     -16.6805      2.00000
    119     -16.6671      2.00000
    120     -16.6431      2.00000
    121     -16.6358      2.00000
    122     -16.6240      2.00000
    123     -16.6077      2.00000
    124     -16.5941      2.00000
    125     -16.5936      2.00000
    126     -16.5860      2.00000
    127     -16.5797      2.00000
    128     -16.5652      2.00000
    129     -16.5529      2.00000
    130     -16.5520      2.00000
    131     -16.5381      2.00000
    132     -16.5059      2.00000
    133     -16.4784      2.00000
    134     -16.4547      2.00000
    135     -16.4412      2.00000
    136     -16.4139      2.00000
    137     -16.4009      2.00000
    138     -16.3727      2.00000
    139     -16.3500      2.00000
    140     -15.7348      2.00000
    141     -15.6793      2.00000
    142     -15.6221      2.00000
    143     -15.6056      2.00000
    144     -15.5249      2.00000
    145     -15.4886      2.00000
    146     -15.4771      2.00000
    147     -15.4500      2.00000
    148     -15.4318      2.00000
    149     -15.4008      2.00000
    150     -15.3735      2.00000
    151     -15.3682      2.00000
    152     -15.3606      2.00000
    153     -15.3467      2.00000
    154     -15.3294      2.00000
    155     -15.3210      2.00000
    156     -15.3039      2.00000
    157     -15.2858      2.00000
    158     -15.2491      2.00000
    159     -15.2325      2.00000
    160     -15.2271      2.00000
    161     -15.2131      2.00000
    162     -15.1986      2.00000
    163     -15.1901      2.00000
    164     -15.1866      2.00000
    165     -15.1788      2.00000
    166     -15.1652      2.00000
    167     -15.1479      2.00000
    168     -15.1413      2.00000
    169     -15.1236      2.00000
    170     -15.0991      2.00000
    171     -15.0829      2.00000
    172     -15.0774      2.00000
    173     -15.0603      2.00000
    174     -15.0491      2.00000
    175     -15.0383      2.00000
    176     -15.0185      2.00000
    177     -15.0097      2.00000
    178     -14.9881      2.00000
    179     -14.9777      2.00000
    180     -14.9591      2.00000
    181     -14.9337      2.00000
    182     -14.9204      2.00000
    183     -14.9180      2.00000
    184     -14.8996      2.00000
    185     -14.8897      2.00000
    186     -14.8708      2.00000
    187     -14.8591      2.00000
    188     -14.8465      2.00000
    189     -14.8297      2.00000
    190     -14.8009      2.00000
    191     -14.7776      2.00000
    192     -14.7634      2.00000
    193     -14.7414      2.00000
    194     -14.7262      2.00000
    195     -14.5956      2.00000
    196     -14.5270      2.00000
    197     -14.4799      2.00000
    198     -14.4636      2.00000
    199      -7.4041      2.00000
    200      -5.4037      2.00000
    201      -5.2853      2.00000
    202      -5.2073      2.00000
    203      -5.1073      2.00000
    204      -5.0661      2.00000
    205      -5.0054      2.00000
    206      -4.9873      2.00000
    207      -4.9670      2.00000
    208      -4.9317      2.00000
    209      -4.8867      2.00000
    210      -4.8071      2.00000
    211      -4.7956      2.00000
    212      -4.7521      2.00000
    213      -4.7052      2.00000
    214      -4.6812      2.00000
    215      -4.6626      2.00000
    216      -4.6091      2.00000
    217      -4.5418      2.00000
    218      -3.7720      2.00000
    219      -3.4233      2.00000
    220      -3.3912      2.00000
    221      -3.2778      2.00000
    222      -3.2118      2.00000
    223      -3.1329      2.00000
    224      -3.1161      2.00000
    225      -3.0932      2.00000
    226      -3.0697      2.00000
    227      -3.0585      2.00000
    228      -3.0131      2.00000
    229      -2.9906      2.00000
    230      -2.9664      2.00000
    231      -2.9604      2.00000
    232      -2.9331      2.00000
    233      -2.9216      2.00000
    234      -2.8970      2.00000
    235      -2.8591      2.00000
    236      -2.7999      2.00000
    237      -2.7934      2.00000
    238      -2.7769      2.00000
    239      -2.7620      2.00000
    240      -2.7538      2.00000
    241      -2.7411      2.00000
    242      -2.7327      2.00000
    243      -2.7148      2.00000
    244      -2.6997      2.00000
    245      -2.6842      2.00000
    246      -2.6695      2.00000
    247      -2.6485      2.00000
    248      -2.6396      2.00000
    249      -2.6292      2.00000
    250      -2.5931      2.00000
    251      -2.5926      2.00000
    252      -2.5765      2.00000
    253      -2.5553      2.00000
    254      -2.5379      2.00000
    255      -2.5171      2.00000
    256      -2.4961      2.00000
    257      -2.4889      2.00000
    258      -2.4594      2.00000
    259      -2.4473      2.00000
    260      -2.4001      2.00000
    261      -2.3830      2.00000
    262      -2.3737      2.00000
    263      -2.3474      2.00000
    264      -2.3350      2.00000
    265      -2.2828      2.00000
    266      -2.2711      2.00000
    267      -2.2337      2.00000
    268      -2.2265      2.00000
    269      -2.2008      2.00000
    270      -2.1770      2.00000
    271      -2.1488      2.00000
    272      -2.1231      2.00000
    273      -2.0956      2.00000
    274      -2.0676      2.00000
    275      -2.0409      2.00000
    276      -1.9765      2.00000
    277      -1.8971      2.00000
    278      -1.6606      2.00000
    279      -1.2034      2.00000
    280      -1.1585      2.00000
    281      -1.0712      2.00000
    282      -1.0501      2.00000
    283      -0.9745      2.00000
    284      -0.9661      2.00000
    285      -0.9398      2.00000
    286      -0.8641      2.00000
    287      -0.8389      2.00000
    288      -0.8190      2.00000
    289      -0.7974      2.00000
    290      -0.7762      2.00000
    291      -0.7478      2.00000
    292      -0.7340      2.00000
    293      -0.7204      2.00000
    294      -0.7053      2.00000
    295      -0.6927      2.00000
    296      -0.6692      2.00000
    297      -0.6603      2.00000
    298      -0.6385      2.00000
    299      -0.6145      2.00000
    300      -0.6010      2.00000
    301      -0.5979      2.00000
    302      -0.5646      2.00000
    303      -0.5497      2.00000
    304      -0.5411      2.00000
    305      -0.4942      2.00000
    306      -0.4933      2.00000
    307      -0.4697      2.00000
    308      -0.4525      2.00000
    309      -0.4355      2.00000
    310      -0.4186      2.00000
    311      -0.3950      2.00000
    312      -0.3715      2.00000
    313      -0.3652      2.00000
    314      -0.3530      2.00000
    315      -0.3400      2.00000
    316      -0.3337      2.00000
    317      -0.3066      2.00000
    318      -0.3006      2.00000
    319      -0.2904      2.00000
    320      -0.2854      2.00000
    321      -0.2631      2.00000
    322      -0.2365      2.00000
    323      -0.2276      2.00000
    324      -0.2240      2.00000
    325      -0.2083      2.00000
    326      -0.1883      2.00000
    327      -0.1793      2.00000
    328      -0.1477      2.00000
    329      -0.1411      2.00000
    330      -0.1247      2.00000
    331      -0.1162      2.00000
    332      -0.1075      2.00000
    333      -0.0662      2.00000
    334      -0.0602      2.00000
    335      -0.0445      2.00000
    336      -0.0037      2.00000
    337       0.0116      2.00000
    338       0.0166      2.00000
    339       0.0400      2.00000
    340       0.0525      2.00000
    341       0.0643      2.00000
    342       0.0901      2.00000
    343       0.0978      2.00000
    344       0.1335      2.00000
    345       0.1601      2.00000
    346       0.1724      2.00000
    347       0.2016      2.00000
    348       0.2190      2.00000
    349       0.2287      2.00000
    350       0.2462      2.00000
    351       0.2531      2.00000
    352       0.2824      2.00000
    353       0.3004      2.00000
    354       0.3325      2.00000
    355       0.3427      2.00000
    356       0.3738      2.00000
    357       0.4097      2.00000
    358       0.4250      2.00000
    359       0.4558      2.00000
    360       0.4706      2.00000
    361       0.4888      2.00000
    362       0.5273      2.00000
    363       0.5519      2.00000
    364       0.5647      2.00000
    365       0.6426      2.00000
    366       0.6760      2.00000
    367       0.6956      2.00000
    368       0.7163      2.00000
    369       0.7493      2.00000
    370       0.8111      2.00000
    371       0.8686      2.00000
    372       0.9194      2.00000
    373       0.9564      2.00000
    374       0.9833      2.00000
    375       1.0109      2.00000
    376       1.0399      2.00000
    377       1.0713      2.00000
    378       1.0839      2.00000
    379       1.1040      2.00000
    380       1.1140      2.00000
    381       1.1376      2.00000
    382       1.1611      2.00000
    383       1.1854      2.00000
    384       1.1989      2.00000
    385       1.2197      2.00000
    386       1.2273      2.00000
    387       1.2375      2.00000
    388       1.2525      2.00000
    389       1.2595      2.00000
    390       1.2656      2.00000
    391       1.3005      2.00000
    392       1.3086      2.00000
    393       1.3145      2.00000
    394       1.3199      2.00000
    395       1.3384      2.00000
    396       1.3580      2.00000
    397       1.3752      2.00000
    398       1.3936      2.00000
    399       1.3970      2.00000
    400       1.4150      2.00000
    401       1.4369      2.00000
    402       1.4475      2.00000
    403       1.4695      2.00000
    404       1.4732      2.00000
    405       1.4755      2.00000
    406       1.4969      2.00000
    407       1.5097      2.00000
    408       1.5339      2.00000
    409       1.5400      2.00000
    410       1.5474      2.00000
    411       1.5595      2.00000
    412       1.5800      2.00000
    413       1.5899      2.00000
    414       1.6052      2.00000
    415       1.6179      2.00000
    416       1.6219      2.00000
    417       1.6490      2.00000
    418       1.6819      2.00000
    419       1.6996      2.00000
    420       1.7144      2.00000
    421       1.7160      2.00000
    422       1.7424      2.00000
    423       1.7631      2.00000
    424       1.7771      2.00000
    425       1.7937      2.00000
    426       1.8059      2.00000
    427       1.8328      2.00000
    428       1.8770      2.00000
    429       1.9283      2.00000
    430       1.9606      2.00000
    431       1.9914      2.00000
    432       2.0377      2.00000
    433       7.0622      0.00000
    434       7.8804      0.00000
    435       7.9495      0.00000
    436       8.0462      0.00000
    437       8.0989      0.00000
    438       8.1782      0.00000
    439       8.2284      0.00000
    440       8.3043      0.00000
    441       8.3879      0.00000
    442       8.4579      0.00000
    443       8.4763      0.00000
    444       8.4964      0.00000
    445       8.5367      0.00000
    446       8.5688      0.00000
    447       8.6000      0.00000
    448       8.6079      0.00000
    449       8.6444      0.00000
    450       8.6882      0.00000
    451       8.7179      0.00000
    452       8.7310      0.00000
    453       8.7522      0.00000
    454       8.7951      0.00000
    455       8.8172      0.00000
    456       8.8286      0.00000
    457       8.8623      0.00000
    458       8.8766      0.00000
    459       8.8979      0.00000
    460       8.9106      0.00000
    461       8.9571      0.00000
    462       8.9710      0.00000
    463       9.0098      0.00000
    464       9.0137      0.00000
    465       9.0240      0.00000
    466       9.0290      0.00000
    467       9.0879      0.00000
    468       9.0969      0.00000
    469       9.1190      0.00000
    470       9.1294      0.00000
    471       9.1418      0.00000
    472       9.1638      0.00000
    473       9.1720      0.00000
    474       9.1953      0.00000
    475       9.2089      0.00000
    476       9.2264      0.00000
    477       9.2333      0.00000
    478       9.2541      0.00000
    479       9.2687      0.00000
    480       9.2833      0.00000
    481       9.2982      0.00000
    482       9.3084      0.00000
    483       9.3191      0.00000
    484       9.3356      0.00000
    485       9.3554      0.00000
    486       9.3641      0.00000
    487       9.3746      0.00000
    488       9.3933      0.00000
    489       9.3967      0.00000
    490       9.4098      0.00000
    491       9.4208      0.00000
    492       9.4450      0.00000
    493       9.4575      0.00000
    494       9.4585      0.00000
    495       9.4812      0.00000
    496       9.5123      0.00000
    497       9.5217      0.00000
    498       9.5374      0.00000
    499       9.5478      0.00000
    500       9.5582      0.00000
    501       9.5671      0.00000
    502       9.5851      0.00000
    503       9.6018      0.00000
    504       9.6087      0.00000
    505       9.6141      0.00000
    506       9.6311      0.00000
    507       9.6491      0.00000
    508       9.6628      0.00000
    509       9.6760      0.00000
    510       9.6895      0.00000
    511       9.7106      0.00000
    512       9.7225      0.00000
    513       9.7291      0.00000
    514       9.7556      0.00000
    515       9.7616      0.00000
    516       9.7629      0.00000
    517       9.7919      0.00000
    518       9.8088      0.00000
    519       9.8288      0.00000
    520       9.8311      0.00000
    521       9.8479      0.00000
    522       9.8892      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2568      2.00000
      2     -36.2435      2.00000
      3     -36.2163      2.00000
      4     -36.2109      2.00000
      5     -36.1548      2.00000
      6     -36.1088      2.00000
      7     -36.0902      2.00000
      8     -36.0828      2.00000
      9     -35.9870      2.00000
     10     -35.9325      2.00000
     11     -35.8410      2.00000
     12     -35.8301      2.00000
     13     -35.8224      2.00000
     14     -35.8092      2.00000
     15     -35.7714      2.00000
     16     -35.7167      2.00000
     17     -35.7042      2.00000
     18     -35.6995      2.00000
     19     -35.6966      2.00000
     20     -35.6842      2.00000
     21     -35.6718      2.00000
     22     -35.5741      2.00000
     23     -35.5704      2.00000
     24     -35.5520      2.00000
     25     -35.5116      2.00000
     26     -35.5088      2.00000
     27     -35.5018      2.00000
     28     -35.4520      2.00000
     29     -35.4461      2.00000
     30     -35.4378      2.00000
     31     -19.4270      2.00000
     32     -18.6550      2.00000
     33     -18.5453      2.00000
     34     -18.4607      2.00000
     35     -18.3757      2.00000
     36     -18.3456      2.00000
     37     -18.3322      2.00000
     38     -18.2528      2.00000
     39     -18.2302      2.00000
     40     -18.1948      2.00000
     41     -18.1293      2.00000
     42     -18.0971      2.00000
     43     -18.0527      2.00000
     44     -18.0326      2.00000
     45     -18.0130      2.00000
     46     -17.9973      2.00000
     47     -17.9797      2.00000
     48     -17.9236      2.00000
     49     -17.8544      2.00000
     50     -17.6295      2.00000
     51     -17.6022      2.00000
     52     -17.5406      2.00000
     53     -17.4712      2.00000
     54     -17.4558      2.00000
     55     -17.4392      2.00000
     56     -17.4231      2.00000
     57     -17.3884      2.00000
     58     -17.3638      2.00000
     59     -17.3375      2.00000
     60     -17.3198      2.00000
     61     -17.3067      2.00000
     62     -17.2985      2.00000
     63     -17.2789      2.00000
     64     -17.2589      2.00000
     65     -17.2386      2.00000
     66     -17.2239      2.00000
     67     -17.2142      2.00000
     68     -17.1935      2.00000
     69     -17.1879      2.00000
     70     -17.1761      2.00000
     71     -17.1595      2.00000
     72     -17.1445      2.00000
     73     -17.1194      2.00000
     74     -17.1163      2.00000
     75     -17.1052      2.00000
     76     -17.0931      2.00000
     77     -17.0811      2.00000
     78     -17.0714      2.00000
     79     -17.0613      2.00000
     80     -17.0513      2.00000
     81     -17.0437      2.00000
     82     -17.0253      2.00000
     83     -17.0137      2.00000
     84     -17.0099      2.00000
     85     -16.9946      2.00000
     86     -16.9853      2.00000
     87     -16.9812      2.00000
     88     -16.9717      2.00000
     89     -16.9588      2.00000
     90     -16.9573      2.00000
     91     -16.9390      2.00000
     92     -16.9314      2.00000
     93     -16.9006      2.00000
     94     -16.8941      2.00000
     95     -16.8829      2.00000
     96     -16.8767      2.00000
     97     -16.8702      2.00000
     98     -16.8569      2.00000
     99     -16.8497      2.00000
    100     -16.8405      2.00000
    101     -16.8316      2.00000
    102     -16.8186      2.00000
    103     -16.8086      2.00000
    104     -16.8004      2.00000
    105     -16.7962      2.00000
    106     -16.7830      2.00000
    107     -16.7810      2.00000
    108     -16.7666      2.00000
    109     -16.7572      2.00000
    110     -16.7552      2.00000
    111     -16.7467      2.00000
    112     -16.7380      2.00000
    113     -16.7168      2.00000
    114     -16.7091      2.00000
    115     -16.7076      2.00000
    116     -16.7020      2.00000
    117     -16.6900      2.00000
    118     -16.6768      2.00000
    119     -16.6640      2.00000
    120     -16.6411      2.00000
    121     -16.6354      2.00000
    122     -16.6256      2.00000
    123     -16.6084      2.00000
    124     -16.5964      2.00000
    125     -16.5901      2.00000
    126     -16.5855      2.00000
    127     -16.5800      2.00000
    128     -16.5632      2.00000
    129     -16.5536      2.00000
    130     -16.5508      2.00000
    131     -16.5370      2.00000
    132     -16.5012      2.00000
    133     -16.4804      2.00000
    134     -16.4591      2.00000
    135     -16.4410      2.00000
    136     -16.4104      2.00000
    137     -16.4015      2.00000
    138     -16.3771      2.00000
    139     -16.3471      2.00000
    140     -15.7175      2.00000
    141     -15.6846      2.00000
    142     -15.6287      2.00000
    143     -15.5919      2.00000
    144     -15.5234      2.00000
    145     -15.4963      2.00000
    146     -15.4867      2.00000
    147     -15.4477      2.00000
    148     -15.4249      2.00000
    149     -15.4017      2.00000
    150     -15.3821      2.00000
    151     -15.3705      2.00000
    152     -15.3611      2.00000
    153     -15.3478      2.00000
    154     -15.3389      2.00000
    155     -15.3190      2.00000
    156     -15.3018      2.00000
    157     -15.2836      2.00000
    158     -15.2504      2.00000
    159     -15.2402      2.00000
    160     -15.2183      2.00000
    161     -15.2100      2.00000
    162     -15.1961      2.00000
    163     -15.1915      2.00000
    164     -15.1863      2.00000
    165     -15.1779      2.00000
    166     -15.1584      2.00000
    167     -15.1524      2.00000
    168     -15.1430      2.00000
    169     -15.1162      2.00000
    170     -15.1047      2.00000
    171     -15.0930      2.00000
    172     -15.0780      2.00000
    173     -15.0604      2.00000
    174     -15.0502      2.00000
    175     -15.0364      2.00000
    176     -15.0109      2.00000
    177     -15.0013      2.00000
    178     -14.9906      2.00000
    179     -14.9762      2.00000
    180     -14.9555      2.00000
    181     -14.9389      2.00000
    182     -14.9240      2.00000
    183     -14.9124      2.00000
    184     -14.9016      2.00000
    185     -14.8951      2.00000
    186     -14.8694      2.00000
    187     -14.8590      2.00000
    188     -14.8449      2.00000
    189     -14.8358      2.00000
    190     -14.7955      2.00000
    191     -14.7740      2.00000
    192     -14.7677      2.00000
    193     -14.7419      2.00000
    194     -14.7257      2.00000
    195     -14.5959      2.00000
    196     -14.5267      2.00000
    197     -14.4808      2.00000
    198     -14.4635      2.00000
    199      -7.4038      2.00000
    200      -5.3817      2.00000
    201      -5.2816      2.00000
    202      -5.2413      2.00000
    203      -5.1110      2.00000
    204      -5.0619      2.00000
    205      -5.0120      2.00000
    206      -4.9833      2.00000
    207      -4.9521      2.00000
    208      -4.9386      2.00000
    209      -4.8887      2.00000
    210      -4.8040      2.00000
    211      -4.7957      2.00000
    212      -4.7498      2.00000
    213      -4.7014      2.00000
    214      -4.6791      2.00000
    215      -4.6661      2.00000
    216      -4.6120      2.00000
    217      -4.5421      2.00000
    218      -3.7004      2.00000
    219      -3.5034      2.00000
    220      -3.3737      2.00000
    221      -3.2651      2.00000
    222      -3.2369      2.00000
    223      -3.1343      2.00000
    224      -3.1202      2.00000
    225      -3.0975      2.00000
    226      -3.0585      2.00000
    227      -3.0543      2.00000
    228      -3.0091      2.00000
    229      -2.9923      2.00000
    230      -2.9696      2.00000
    231      -2.9688      2.00000
    232      -2.9607      2.00000
    233      -2.9120      2.00000
    234      -2.8934      2.00000
    235      -2.8806      2.00000
    236      -2.8031      2.00000
    237      -2.7916      2.00000
    238      -2.7844      2.00000
    239      -2.7482      2.00000
    240      -2.7382      2.00000
    241      -2.7333      2.00000
    242      -2.7188      2.00000
    243      -2.7103      2.00000
    244      -2.7020      2.00000
    245      -2.6836      2.00000
    246      -2.6791      2.00000
    247      -2.6613      2.00000
    248      -2.6444      2.00000
    249      -2.6237      2.00000
    250      -2.6144      2.00000
    251      -2.5960      2.00000
    252      -2.5640      2.00000
    253      -2.5496      2.00000
    254      -2.5404      2.00000
    255      -2.5180      2.00000
    256      -2.4982      2.00000
    257      -2.4820      2.00000
    258      -2.4586      2.00000
    259      -2.4459      2.00000
    260      -2.3980      2.00000
    261      -2.3929      2.00000
    262      -2.3784      2.00000
    263      -2.3392      2.00000
    264      -2.3354      2.00000
    265      -2.2954      2.00000
    266      -2.2742      2.00000
    267      -2.2285      2.00000
    268      -2.2202      2.00000
    269      -2.1868      2.00000
    270      -2.1795      2.00000
    271      -2.1481      2.00000
    272      -2.1280      2.00000
    273      -2.0981      2.00000
    274      -2.0629      2.00000
    275      -2.0251      2.00000
    276      -1.9770      2.00000
    277      -1.8875      2.00000
    278      -1.6600      2.00000
    279      -1.2018      2.00000
    280      -1.1525      2.00000
    281      -1.0767      2.00000
    282      -1.0524      2.00000
    283      -0.9882      2.00000
    284      -0.9423      2.00000
    285      -0.9354      2.00000
    286      -0.8915      2.00000
    287      -0.8483      2.00000
    288      -0.8144      2.00000
    289      -0.7964      2.00000
    290      -0.7755      2.00000
    291      -0.7433      2.00000
    292      -0.7282      2.00000
    293      -0.7167      2.00000
    294      -0.7006      2.00000
    295      -0.6827      2.00000
    296      -0.6580      2.00000
    297      -0.6465      2.00000
    298      -0.6388      2.00000
    299      -0.6265      2.00000
    300      -0.6141      2.00000
    301      -0.5845      2.00000
    302      -0.5617      2.00000
    303      -0.5392      2.00000
    304      -0.5357      2.00000
    305      -0.5320      2.00000
    306      -0.4844      2.00000
    307      -0.4716      2.00000
    308      -0.4609      2.00000
    309      -0.4407      2.00000
    310      -0.4303      2.00000
    311      -0.3966      2.00000
    312      -0.3903      2.00000
    313      -0.3652      2.00000
    314      -0.3540      2.00000
    315      -0.3396      2.00000
    316      -0.3193      2.00000
    317      -0.3131      2.00000
    318      -0.3010      2.00000
    319      -0.2882      2.00000
    320      -0.2680      2.00000
    321      -0.2649      2.00000
    322      -0.2354      2.00000
    323      -0.2272      2.00000
    324      -0.2231      2.00000
    325      -0.2068      2.00000
    326      -0.2001      2.00000
    327      -0.1737      2.00000
    328      -0.1564      2.00000
    329      -0.1376      2.00000
    330      -0.1257      2.00000
    331      -0.1125      2.00000
    332      -0.0957      2.00000
    333      -0.0666      2.00000
    334      -0.0507      2.00000
    335      -0.0268      2.00000
    336      -0.0061      2.00000
    337      -0.0022      2.00000
    338       0.0132      2.00000
    339       0.0323      2.00000
    340       0.0546      2.00000
    341       0.0609      2.00000
    342       0.0793      2.00000
    343       0.1032      2.00000
    344       0.1346      2.00000
    345       0.1676      2.00000
    346       0.1744      2.00000
    347       0.1896      2.00000
    348       0.2139      2.00000
    349       0.2258      2.00000
    350       0.2518      2.00000
    351       0.2535      2.00000
    352       0.2814      2.00000
    353       0.3015      2.00000
    354       0.3285      2.00000
    355       0.3421      2.00000
    356       0.3799      2.00000
    357       0.4061      2.00000
    358       0.4210      2.00000
    359       0.4484      2.00000
    360       0.4779      2.00000
    361       0.4863      2.00000
    362       0.5179      2.00000
    363       0.5530      2.00000
    364       0.5642      2.00000
    365       0.6397      2.00000
    366       0.6744      2.00000
    367       0.6934      2.00000
    368       0.7202      2.00000
    369       0.7455      2.00000
    370       0.8133      2.00000
    371       0.8824      2.00000
    372       0.9261      2.00000
    373       0.9577      2.00000
    374       0.9989      2.00000
    375       1.0195      2.00000
    376       1.0593      2.00000
    377       1.0696      2.00000
    378       1.0857      2.00000
    379       1.0976      2.00000
    380       1.1114      2.00000
    381       1.1279      2.00000
    382       1.1533      2.00000
    383       1.1832      2.00000
    384       1.2032      2.00000
    385       1.2131      2.00000
    386       1.2243      2.00000
    387       1.2308      2.00000
    388       1.2513      2.00000
    389       1.2566      2.00000
    390       1.2647      2.00000
    391       1.2826      2.00000
    392       1.2985      2.00000
    393       1.3216      2.00000
    394       1.3326      2.00000
    395       1.3492      2.00000
    396       1.3595      2.00000
    397       1.3792      2.00000
    398       1.3997      2.00000
    399       1.4107      2.00000
    400       1.4174      2.00000
    401       1.4377      2.00000
    402       1.4469      2.00000
    403       1.4502      2.00000
    404       1.4729      2.00000
    405       1.4789      2.00000
    406       1.4939      2.00000
    407       1.5086      2.00000
    408       1.5162      2.00000
    409       1.5262      2.00000
    410       1.5514      2.00000
    411       1.5597      2.00000
    412       1.5759      2.00000
    413       1.6045      2.00000
    414       1.6118      2.00000
    415       1.6210      2.00000
    416       1.6281      2.00000
    417       1.6636      2.00000
    418       1.6858      2.00000
    419       1.6939      2.00000
    420       1.7117      2.00000
    421       1.7203      2.00000
    422       1.7327      2.00000
    423       1.7550      2.00000
    424       1.7811      2.00000
    425       1.8009      2.00000
    426       1.8086      2.00000
    427       1.8304      2.00000
    428       1.8757      2.00000
    429       1.9277      2.00000
    430       1.9606      2.00000
    431       1.9920      2.00000
    432       2.0363      2.00000
    433       7.0592      0.00000
    434       7.8323      0.00000
    435       7.9460      0.00000
    436       8.0581      0.00000
    437       8.1067      0.00000
    438       8.1957      0.00000
    439       8.2349      0.00000
    440       8.2981      0.00000
    441       8.4030      0.00000
    442       8.4402      0.00000
    443       8.4715      0.00000
    444       8.4862      0.00000
    445       8.5315      0.00000
    446       8.5774      0.00000
    447       8.6230      0.00000
    448       8.6313      0.00000
    449       8.6577      0.00000
    450       8.6906      0.00000
    451       8.7257      0.00000
    452       8.7546      0.00000
    453       8.7664      0.00000
    454       8.7840      0.00000
    455       8.8089      0.00000
    456       8.8323      0.00000
    457       8.8735      0.00000
    458       8.8826      0.00000
    459       8.9082      0.00000
    460       8.9242      0.00000
    461       8.9448      0.00000
    462       8.9526      0.00000
    463       8.9958      0.00000
    464       9.0088      0.00000
    465       9.0269      0.00000
    466       9.0329      0.00000
    467       9.0621      0.00000
    468       9.0963      0.00000
    469       9.1126      0.00000
    470       9.1383      0.00000
    471       9.1489      0.00000
    472       9.1614      0.00000
    473       9.1711      0.00000
    474       9.1925      0.00000
    475       9.1995      0.00000
    476       9.2249      0.00000
    477       9.2293      0.00000
    478       9.2386      0.00000
    479       9.2675      0.00000
    480       9.2812      0.00000
    481       9.2924      0.00000
    482       9.2989      0.00000
    483       9.3188      0.00000
    484       9.3383      0.00000
    485       9.3511      0.00000
    486       9.3626      0.00000
    487       9.3678      0.00000
    488       9.3818      0.00000
    489       9.4061      0.00000
    490       9.4227      0.00000
    491       9.4314      0.00000
    492       9.4454      0.00000
    493       9.4563      0.00000
    494       9.4789      0.00000
    495       9.4984      0.00000
    496       9.5120      0.00000
    497       9.5222      0.00000
    498       9.5361      0.00000
    499       9.5410      0.00000
    500       9.5550      0.00000
    501       9.5702      0.00000
    502       9.5784      0.00000
    503       9.5994      0.00000
    504       9.6014      0.00000
    505       9.6146      0.00000
    506       9.6288      0.00000
    507       9.6487      0.00000
    508       9.6641      0.00000
    509       9.6698      0.00000
    510       9.6847      0.00000
    511       9.6976      0.00000
    512       9.7147      0.00000
    513       9.7294      0.00000
    514       9.7394      0.00000
    515       9.7484      0.00000
    516       9.7678      0.00000
    517       9.8102      0.00000
    518       9.8209      0.00000
    519       9.8295      0.00000
    520       9.8511      0.00000
    521       9.8606      0.00000
    522       9.8772      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2568      2.00000
      2     -36.2435      2.00000
      3     -36.2163      2.00000
      4     -36.2109      2.00000
      5     -36.1548      2.00000
      6     -36.1088      2.00000
      7     -36.0902      2.00000
      8     -36.0828      2.00000
      9     -35.9870      2.00000
     10     -35.9325      2.00000
     11     -35.8410      2.00000
     12     -35.8301      2.00000
     13     -35.8224      2.00000
     14     -35.8092      2.00000
     15     -35.7714      2.00000
     16     -35.7167      2.00000
     17     -35.7042      2.00000
     18     -35.6995      2.00000
     19     -35.6966      2.00000
     20     -35.6842      2.00000
     21     -35.6718      2.00000
     22     -35.5741      2.00000
     23     -35.5704      2.00000
     24     -35.5520      2.00000
     25     -35.5116      2.00000
     26     -35.5088      2.00000
     27     -35.5018      2.00000
     28     -35.4520      2.00000
     29     -35.4461      2.00000
     30     -35.4378      2.00000
     31     -19.4260      2.00000
     32     -18.6498      2.00000
     33     -18.5490      2.00000
     34     -18.4642      2.00000
     35     -18.3948      2.00000
     36     -18.3386      2.00000
     37     -18.3021      2.00000
     38     -18.2688      2.00000
     39     -18.2265      2.00000
     40     -18.2029      2.00000
     41     -18.1335      2.00000
     42     -18.0963      2.00000
     43     -18.0400      2.00000
     44     -18.0335      2.00000
     45     -18.0171      2.00000
     46     -18.0063      2.00000
     47     -17.9824      2.00000
     48     -17.9192      2.00000
     49     -17.8549      2.00000
     50     -17.6418      2.00000
     51     -17.6007      2.00000
     52     -17.4829      2.00000
     53     -17.4776      2.00000
     54     -17.4592      2.00000
     55     -17.4425      2.00000
     56     -17.4304      2.00000
     57     -17.3859      2.00000
     58     -17.3736      2.00000
     59     -17.3443      2.00000
     60     -17.3392      2.00000
     61     -17.3182      2.00000
     62     -17.2903      2.00000
     63     -17.2743      2.00000
     64     -17.2474      2.00000
     65     -17.2384      2.00000
     66     -17.2265      2.00000
     67     -17.2115      2.00000
     68     -17.1921      2.00000
     69     -17.1882      2.00000
     70     -17.1671      2.00000
     71     -17.1640      2.00000
     72     -17.1521      2.00000
     73     -17.1388      2.00000
     74     -17.1218      2.00000
     75     -17.1058      2.00000
     76     -17.0872      2.00000
     77     -17.0806      2.00000
     78     -17.0628      2.00000
     79     -17.0603      2.00000
     80     -17.0444      2.00000
     81     -17.0387      2.00000
     82     -17.0240      2.00000
     83     -17.0208      2.00000
     84     -17.0001      2.00000
     85     -16.9842      2.00000
     86     -16.9815      2.00000
     87     -16.9747      2.00000
     88     -16.9707      2.00000
     89     -16.9543      2.00000
     90     -16.9475      2.00000
     91     -16.9373      2.00000
     92     -16.9260      2.00000
     93     -16.9201      2.00000
     94     -16.9176      2.00000
     95     -16.8876      2.00000
     96     -16.8820      2.00000
     97     -16.8694      2.00000
     98     -16.8607      2.00000
     99     -16.8462      2.00000
    100     -16.8400      2.00000
    101     -16.8380      2.00000
    102     -16.8204      2.00000
    103     -16.8140      2.00000
    104     -16.7984      2.00000
    105     -16.7852      2.00000
    106     -16.7812      2.00000
    107     -16.7766      2.00000
    108     -16.7682      2.00000
    109     -16.7575      2.00000
    110     -16.7519      2.00000
    111     -16.7422      2.00000
    112     -16.7376      2.00000
    113     -16.7195      2.00000
    114     -16.7121      2.00000
    115     -16.7067      2.00000
    116     -16.7009      2.00000
    117     -16.6851      2.00000
    118     -16.6754      2.00000
    119     -16.6685      2.00000
    120     -16.6440      2.00000
    121     -16.6331      2.00000
    122     -16.6262      2.00000
    123     -16.6084      2.00000
    124     -16.5989      2.00000
    125     -16.5941      2.00000
    126     -16.5849      2.00000
    127     -16.5781      2.00000
    128     -16.5647      2.00000
    129     -16.5541      2.00000
    130     -16.5508      2.00000
    131     -16.5374      2.00000
    132     -16.5042      2.00000
    133     -16.4792      2.00000
    134     -16.4541      2.00000
    135     -16.4405      2.00000
    136     -16.4112      2.00000
    137     -16.4027      2.00000
    138     -16.3745      2.00000
    139     -16.3489      2.00000
    140     -15.7325      2.00000
    141     -15.6735      2.00000
    142     -15.6358      2.00000
    143     -15.5727      2.00000
    144     -15.5246      2.00000
    145     -15.4871      2.00000
    146     -15.4806      2.00000
    147     -15.4503      2.00000
    148     -15.4428      2.00000
    149     -15.4024      2.00000
    150     -15.3921      2.00000
    151     -15.3743      2.00000
    152     -15.3457      2.00000
    153     -15.3398      2.00000
    154     -15.3275      2.00000
    155     -15.3179      2.00000
    156     -15.3086      2.00000
    157     -15.2884      2.00000
    158     -15.2495      2.00000
    159     -15.2370      2.00000
    160     -15.2189      2.00000
    161     -15.2172      2.00000
    162     -15.2077      2.00000
    163     -15.1958      2.00000
    164     -15.1798      2.00000
    165     -15.1745      2.00000
    166     -15.1641      2.00000
    167     -15.1532      2.00000
    168     -15.1388      2.00000
    169     -15.1110      2.00000
    170     -15.0998      2.00000
    171     -15.0938      2.00000
    172     -15.0805      2.00000
    173     -15.0566      2.00000
    174     -15.0509      2.00000
    175     -15.0437      2.00000
    176     -15.0114      2.00000
    177     -15.0035      2.00000
    178     -14.9908      2.00000
    179     -14.9787      2.00000
    180     -14.9555      2.00000
    181     -14.9359      2.00000
    182     -14.9236      2.00000
    183     -14.9129      2.00000
    184     -14.8971      2.00000
    185     -14.8913      2.00000
    186     -14.8733      2.00000
    187     -14.8584      2.00000
    188     -14.8453      2.00000
    189     -14.8319      2.00000
    190     -14.8002      2.00000
    191     -14.7757      2.00000
    192     -14.7649      2.00000
    193     -14.7419      2.00000
    194     -14.7267      2.00000
    195     -14.5951      2.00000
    196     -14.5266      2.00000
    197     -14.4859      2.00000
    198     -14.4638      2.00000
    199      -7.4039      2.00000
    200      -5.3921      2.00000
    201      -5.2985      2.00000
    202      -5.2021      2.00000
    203      -5.1095      2.00000
    204      -5.0646      2.00000
    205      -4.9968      2.00000
    206      -4.9949      2.00000
    207      -4.9601      2.00000
    208      -4.9372      2.00000
    209      -4.8865      2.00000
    210      -4.8041      2.00000
    211      -4.7918      2.00000
    212      -4.7560      2.00000
    213      -4.7062      2.00000
    214      -4.6817      2.00000
    215      -4.6625      2.00000
    216      -4.6074      2.00000
    217      -4.5421      2.00000
    218      -3.6822      2.00000
    219      -3.5096      2.00000
    220      -3.3714      2.00000
    221      -3.2596      2.00000
    222      -3.2254      2.00000
    223      -3.1334      2.00000
    224      -3.1190      2.00000
    225      -3.0818      2.00000
    226      -3.0600      2.00000
    227      -3.0435      2.00000
    228      -3.0105      2.00000
    229      -2.9818      2.00000
    230      -2.9669      2.00000
    231      -2.9595      2.00000
    232      -2.9439      2.00000
    233      -2.9372      2.00000
    234      -2.8921      2.00000
    235      -2.8599      2.00000
    236      -2.8462      2.00000
    237      -2.8020      2.00000
    238      -2.7877      2.00000
    239      -2.7629      2.00000
    240      -2.7451      2.00000
    241      -2.7367      2.00000
    242      -2.7311      2.00000
    243      -2.7199      2.00000
    244      -2.7170      2.00000
    245      -2.6816      2.00000
    246      -2.6679      2.00000
    247      -2.6546      2.00000
    248      -2.6322      2.00000
    249      -2.6281      2.00000
    250      -2.6070      2.00000
    251      -2.5946      2.00000
    252      -2.5688      2.00000
    253      -2.5495      2.00000
    254      -2.5460      2.00000
    255      -2.5190      2.00000
    256      -2.5005      2.00000
    257      -2.4828      2.00000
    258      -2.4466      2.00000
    259      -2.4320      2.00000
    260      -2.4062      2.00000
    261      -2.3930      2.00000
    262      -2.3825      2.00000
    263      -2.3490      2.00000
    264      -2.3319      2.00000
    265      -2.2895      2.00000
    266      -2.2742      2.00000
    267      -2.2398      2.00000
    268      -2.2256      2.00000
    269      -2.2049      2.00000
    270      -2.1781      2.00000
    271      -2.1475      2.00000
    272      -2.1268      2.00000
    273      -2.0940      2.00000
    274      -2.0782      2.00000
    275      -2.0380      2.00000
    276      -1.9805      2.00000
    277      -1.8976      2.00000
    278      -1.6614      2.00000
    279      -1.2171      2.00000
    280      -1.1382      2.00000
    281      -1.0489      2.00000
    282      -1.0453      2.00000
    283      -0.9906      2.00000
    284      -0.9538      2.00000
    285      -0.9423      2.00000
    286      -0.8709      2.00000
    287      -0.8463      2.00000
    288      -0.8077      2.00000
    289      -0.7878      2.00000
    290      -0.7777      2.00000
    291      -0.7562      2.00000
    292      -0.7284      2.00000
    293      -0.7150      2.00000
    294      -0.7045      2.00000
    295      -0.7017      2.00000
    296      -0.6788      2.00000
    297      -0.6646      2.00000
    298      -0.6254      2.00000
    299      -0.6198      2.00000
    300      -0.6175      2.00000
    301      -0.5999      2.00000
    302      -0.5642      2.00000
    303      -0.5486      2.00000
    304      -0.5319      2.00000
    305      -0.5196      2.00000
    306      -0.4938      2.00000
    307      -0.4587      2.00000
    308      -0.4450      2.00000
    309      -0.4373      2.00000
    310      -0.4209      2.00000
    311      -0.3869      2.00000
    312      -0.3769      2.00000
    313      -0.3622      2.00000
    314      -0.3495      2.00000
    315      -0.3429      2.00000
    316      -0.3143      2.00000
    317      -0.3077      2.00000
    318      -0.3019      2.00000
    319      -0.2863      2.00000
    320      -0.2785      2.00000
    321      -0.2669      2.00000
    322      -0.2369      2.00000
    323      -0.2277      2.00000
    324      -0.2137      2.00000
    325      -0.2040      2.00000
    326      -0.1885      2.00000
    327      -0.1792      2.00000
    328      -0.1533      2.00000
    329      -0.1382      2.00000
    330      -0.1289      2.00000
    331      -0.1145      2.00000
    332      -0.1079      2.00000
    333      -0.0896      2.00000
    334      -0.0603      2.00000
    335      -0.0351      2.00000
    336      -0.0061      2.00000
    337       0.0046      2.00000
    338       0.0178      2.00000
    339       0.0532      2.00000
    340       0.0592      2.00000
    341       0.0690      2.00000
    342       0.0869      2.00000
    343       0.1038      2.00000
    344       0.1333      2.00000
    345       0.1536      2.00000
    346       0.1804      2.00000
    347       0.2101      2.00000
    348       0.2147      2.00000
    349       0.2213      2.00000
    350       0.2457      2.00000
    351       0.2575      2.00000
    352       0.2844      2.00000
    353       0.2986      2.00000
    354       0.3367      2.00000
    355       0.3425      2.00000
    356       0.3803      2.00000
    357       0.4092      2.00000
    358       0.4156      2.00000
    359       0.4458      2.00000
    360       0.4755      2.00000
    361       0.4938      2.00000
    362       0.5250      2.00000
    363       0.5473      2.00000
    364       0.5622      2.00000
    365       0.6422      2.00000
    366       0.6723      2.00000
    367       0.6975      2.00000
    368       0.7197      2.00000
    369       0.7221      2.00000
    370       0.8663      2.00000
    371       0.8886      2.00000
    372       0.9168      2.00000
    373       0.9595      2.00000
    374       1.0050      2.00000
    375       1.0219      2.00000
    376       1.0332      2.00000
    377       1.0686      2.00000
    378       1.0732      2.00000
    379       1.0856      2.00000
    380       1.1149      2.00000
    381       1.1344      2.00000
    382       1.1630      2.00000
    383       1.1932      2.00000
    384       1.2048      2.00000
    385       1.2139      2.00000
    386       1.2292      2.00000
    387       1.2299      2.00000
    388       1.2388      2.00000
    389       1.2631      2.00000
    390       1.2674      2.00000
    391       1.2819      2.00000
    392       1.3064      2.00000
    393       1.3177      2.00000
    394       1.3337      2.00000
    395       1.3567      2.00000
    396       1.3762      2.00000
    397       1.3922      2.00000
    398       1.4017      2.00000
    399       1.4101      2.00000
    400       1.4186      2.00000
    401       1.4214      2.00000
    402       1.4405      2.00000
    403       1.4478      2.00000
    404       1.4612      2.00000
    405       1.4739      2.00000
    406       1.4874      2.00000
    407       1.4931      2.00000
    408       1.5175      2.00000
    409       1.5238      2.00000
    410       1.5500      2.00000
    411       1.5660      2.00000
    412       1.5811      2.00000
    413       1.5994      2.00000
    414       1.6085      2.00000
    415       1.6158      2.00000
    416       1.6202      2.00000
    417       1.6533      2.00000
    418       1.6838      2.00000
    419       1.6964      2.00000
    420       1.7125      2.00000
    421       1.7190      2.00000
    422       1.7356      2.00000
    423       1.7602      2.00000
    424       1.7763      2.00000
    425       1.8010      2.00000
    426       1.8110      2.00000
    427       1.8314      2.00000
    428       1.8776      2.00000
    429       1.9286      2.00000
    430       1.9633      2.00000
    431       1.9904      2.00000
    432       2.0359      2.00000
    433       7.0165      0.00000
    434       7.8819      0.00000
    435       7.9303      0.00000
    436       8.0441      0.00000
    437       8.0937      0.00000
    438       8.1592      0.00000
    439       8.2581      0.00000
    440       8.3363      0.00000
    441       8.3992      0.00000
    442       8.4767      0.00000
    443       8.4925      0.00000
    444       8.5108      0.00000
    445       8.5396      0.00000
    446       8.5665      0.00000
    447       8.5989      0.00000
    448       8.6199      0.00000
    449       8.6495      0.00000
    450       8.6621      0.00000
    451       8.6803      0.00000
    452       8.7255      0.00000
    453       8.7563      0.00000
    454       8.7966      0.00000
    455       8.8261      0.00000
    456       8.8351      0.00000
    457       8.8642      0.00000
    458       8.8786      0.00000
    459       8.8991      0.00000
    460       8.9329      0.00000
    461       8.9572      0.00000
    462       8.9781      0.00000
    463       9.0023      0.00000
    464       9.0066      0.00000
    465       9.0198      0.00000
    466       9.0436      0.00000
    467       9.0706      0.00000
    468       9.0991      0.00000
    469       9.1078      0.00000
    470       9.1274      0.00000
    471       9.1471      0.00000
    472       9.1600      0.00000
    473       9.1685      0.00000
    474       9.1995      0.00000
    475       9.2075      0.00000
    476       9.2255      0.00000
    477       9.2306      0.00000
    478       9.2437      0.00000
    479       9.2531      0.00000
    480       9.2726      0.00000
    481       9.2801      0.00000
    482       9.2931      0.00000
    483       9.3238      0.00000
    484       9.3287      0.00000
    485       9.3480      0.00000
    486       9.3613      0.00000
    487       9.3662      0.00000
    488       9.3851      0.00000
    489       9.3990      0.00000
    490       9.4191      0.00000
    491       9.4279      0.00000
    492       9.4378      0.00000
    493       9.4682      0.00000
    494       9.4756      0.00000
    495       9.4931      0.00000
    496       9.5070      0.00000
    497       9.5213      0.00000
    498       9.5435      0.00000
    499       9.5495      0.00000
    500       9.5660      0.00000
    501       9.5772      0.00000
    502       9.5845      0.00000
    503       9.5974      0.00000
    504       9.6096      0.00000
    505       9.6142      0.00000
    506       9.6283      0.00000
    507       9.6514      0.00000
    508       9.6638      0.00000
    509       9.6862      0.00000
    510       9.6997      0.00000
    511       9.7104      0.00000
    512       9.7190      0.00000
    513       9.7220      0.00000
    514       9.7521      0.00000
    515       9.7621      0.00000
    516       9.7808      0.00000
    517       9.7952      0.00000
    518       9.8193      0.00000
    519       9.8313      0.00000
    520       9.8532      0.00000
    521       9.8562      0.00000
    522       9.8696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16912.60135-16801.60463-15834.73998    42.44082   -14.20034   -41.97059
  Hartree  5577.39407  5620.39182  6110.08574    15.70709     3.26080   -17.68641
  E(xc)   -4053.64807 -4053.12590 -4048.84430     0.18677    -0.20730    -0.08742
  Local   -1940.43947 -2072.70729 -3481.84531   -46.65589    -0.43123    53.39672
  n-local -2183.63033 -2182.72916 -2199.59061     1.48963     0.75841    -0.51517
  augment  1164.21010  1162.66854  1165.78846    -0.95581     0.63272     0.50059
  Kinetic 15136.45013 15111.95378 15074.64370   -16.32183     9.47125     5.88255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.36145   -51.24935   -50.59882    -4.10921    -0.71570    -0.47975
  in kB     -47.29135   -50.11536   -49.47922    -4.01829    -0.69987    -0.46914
  external pressure =      -48.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.393E+01 0.966E+02   -.113E+03 0.558E+01 -.123E+03   0.178E+02 -.951E+01 0.266E+02   0.974E-04 0.637E-04 0.368E-03
   0.104E+03 -.649E+00 0.108E+03   -.125E+03 0.801E+01 -.134E+03   0.204E+02 -.738E+01 0.264E+02   0.159E-03 -.118E-04 0.682E-03
   0.106E+03 0.101E+01 0.911E+02   -.124E+03 0.886E+01 -.117E+03   0.177E+02 -.985E+01 0.255E+02   0.229E-03 0.133E-03 -.114E-02
   -.901E+02 -.404E+00 -.984E+02   0.106E+03 -.109E+02 0.125E+03   -.162E+02 0.113E+02 -.267E+02   0.732E-04 0.602E-04 0.689E-03
   -.107E+03 -.577E+01 -.104E+03   0.125E+03 -.355E+01 0.131E+03   -.187E+02 0.932E+01 -.274E+02   -.465E-03 -.459E-04 -.145E-02
   -.885E+02 -.210E+01 -.105E+03   0.105E+03 -.849E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.366E-04 -.248E-04 0.663E-03
   -.501E+02 0.792E+02 0.967E+02   0.510E+02 -.991E+02 -.123E+03   -.910E+00 0.199E+02 0.266E+02   -.996E-04 0.313E-04 0.378E-03
   -.605E+02 0.852E+02 0.107E+03   0.646E+02 -.106E+03 -.133E+03   -.416E+01 0.210E+02 0.267E+02   -.136E-03 -.352E-04 0.619E-03
   -.562E+02 0.903E+02 0.866E+02   0.568E+02 -.111E+03 -.112E+03   -.641E+00 0.204E+02 0.251E+02   -.857E-04 0.147E-03 -.111E-02
   0.458E+02 -.738E+02 -.915E+02   -.442E+02 0.932E+02 0.118E+03   -.164E+01 -.194E+02 -.264E+02   -.494E-04 0.929E-05 0.662E-03
   0.656E+02 -.847E+02 -.104E+03   -.678E+02 0.105E+03 0.131E+03   0.221E+01 -.205E+02 -.274E+02   0.297E-03 -.368E-03 -.160E-02
   0.451E+02 -.756E+02 -.104E+03   -.443E+02 0.954E+02 0.132E+03   -.741E+00 -.197E+02 -.274E+02   0.132E-04 -.235E-04 0.654E-03
   -.421E+02 -.822E+02 0.970E+02   0.589E+02 0.923E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.174E-04 -.105E-03 0.364E-03
   -.451E+02 -.860E+02 0.105E+03   0.628E+02 0.965E+02 -.132E+03   -.177E+02 -.106E+02 0.273E+02   0.817E-04 0.249E-03 0.593E-03
   -.468E+02 -.894E+02 0.958E+02   0.639E+02 0.994E+02 -.122E+03   -.171E+02 -.101E+02 0.259E+02   -.113E-03 -.266E-03 -.110E-02
   0.399E+02 0.755E+02 -.104E+03   -.569E+02 -.829E+02 0.132E+03   0.170E+02 0.731E+01 -.274E+02   0.160E-04 -.637E-05 0.582E-03
   0.471E+02 0.876E+02 -.963E+02   -.645E+02 -.974E+02 0.124E+03   0.174E+02 0.967E+01 -.274E+02   -.393E-05 0.442E-03 -.145E-02
   0.413E+02 0.769E+02 -.106E+03   -.586E+02 -.859E+02 0.134E+03   0.173E+02 0.900E+01 -.277E+02   0.388E-04 0.385E-04 0.631E-03
   -.916E+02 -.607E+01 0.982E+02   0.109E+03 -.286E+01 -.125E+03   -.175E+02 0.892E+01 0.272E+02   -.197E-04 0.281E-05 0.298E-03
   -.919E+02 -.675E+01 0.106E+03   0.108E+03 -.366E+01 -.135E+03   -.157E+02 0.104E+02 0.287E+02   0.148E-03 -.340E-04 -.122E-02
   -.931E+02 -.271E+01 0.974E+02   0.110E+03 -.687E+01 -.124E+03   -.172E+02 0.958E+01 0.263E+02   -.221E-03 -.398E-04 0.809E-03
   0.849E+02 -.897E+00 -.106E+03   -.101E+03 0.116E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   0.406E-04 0.163E-04 0.113E-03
   0.902E+02 -.953E+01 -.863E+02   -.105E+03 0.208E+02 0.113E+03   0.149E+02 -.113E+02 -.271E+02   0.885E-04 0.601E-04 -.586E-03
   0.853E+02 0.346E+01 -.107E+03   -.102E+03 0.686E+01 0.135E+03   0.164E+02 -.103E+02 -.282E+02   0.271E-03 0.698E-04 0.421E-03
   0.536E+02 -.792E+02 0.977E+02   -.542E+02 0.994E+02 -.125E+03   0.606E+00 -.202E+02 0.271E+02   0.891E-05 -.546E-04 0.280E-03
   0.576E+02 -.745E+02 0.104E+03   -.564E+02 0.937E+02 -.133E+03   -.122E+01 -.192E+02 0.282E+02   0.241E-04 0.123E-03 -.106E-02
   0.505E+02 -.796E+02 0.977E+02   -.506E+02 0.992E+02 -.124E+03   0.110E+00 -.196E+02 0.265E+02   0.152E-03 -.177E-03 0.839E-03
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.942E+02 0.132E+03   0.143E+01 0.193E+02 -.272E+02   -.675E-04 -.215E-04 0.127E-03
   -.427E+02 0.813E+02 -.809E+02   0.399E+02 -.100E+03 0.107E+03   0.272E+01 0.190E+02 -.262E+02   -.120E-04 -.152E-03 -.459E-03
   -.459E+02 0.749E+02 -.106E+03   0.449E+02 -.945E+02 0.134E+03   0.998E+00 0.196E+02 -.283E+02   -.155E-03 0.187E-03 0.406E-03
   0.411E+02 0.856E+02 0.977E+02   -.578E+02 -.977E+02 -.124E+03   0.167E+02 0.121E+02 0.268E+02   0.247E-04 0.145E-04 0.260E-03
   0.470E+02 0.827E+02 0.104E+03   -.642E+02 -.931E+02 -.130E+03   0.172E+02 0.101E+02 0.264E+02   -.172E-04 0.572E-03 -.983E-03
   0.450E+02 0.828E+02 0.950E+02   -.621E+02 -.930E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   0.945E-04 0.227E-03 0.812E-03
   -.442E+02 -.751E+02 -.105E+03   0.618E+02 0.840E+02 0.132E+03   -.176E+02 -.893E+01 -.270E+02   0.538E-05 -.630E-05 0.130E-03
   -.511E+02 -.591E+02 -.904E+02   0.681E+02 0.669E+02 0.116E+03   -.170E+02 -.783E+01 -.257E+02   -.182E-04 0.475E-03 -.654E-03
   -.425E+02 -.789E+02 -.105E+03   0.601E+02 0.883E+02 0.133E+03   -.176E+02 -.939E+01 -.280E+02   -.140E-03 -.290E-03 0.457E-03
   -.654E+02 -.236E+02 -.508E+01   0.911E+02 0.427E+02 0.541E+01   -.257E+02 -.191E+02 -.325E+00   0.144E-04 0.554E-04 0.179E-03
   -.701E+02 -.246E+02 0.550E+01   0.957E+02 0.445E+02 -.489E+01   -.256E+02 -.199E+02 -.580E+00   -.204E-03 -.140E-03 0.120E-03
   -.638E+02 -.235E+02 -.564E+01   0.896E+02 0.425E+02 0.625E+01   -.258E+02 -.190E+02 -.603E+00   0.706E-04 0.689E-04 -.390E-03
   0.642E+02 0.244E+02 -.956E-01   -.902E+02 -.433E+02 -.125E+00   0.260E+02 0.189E+02 0.218E+00   0.325E-04 0.180E-04 0.498E-03
   0.719E+02 0.247E+02 0.829E+01   -.969E+02 -.453E+02 -.919E+01   0.250E+02 0.205E+02 0.918E+00   -.395E-03 -.376E-03 -.128E-02
   0.634E+02 0.240E+02 -.171E+01   -.891E+02 -.432E+02 0.177E+01   0.257E+02 0.192E+02 -.695E-01   -.816E-04 -.103E-03 0.859E-03
   0.521E+02 -.414E+02 -.491E+01   -.816E+02 0.542E+02 0.502E+01   0.294E+02 -.128E+02 -.108E+00   -.176E-04 0.113E-04 0.189E-03
   0.565E+02 -.328E+02 0.532E+01   -.863E+02 0.455E+02 -.551E+01   0.298E+02 -.127E+02 0.221E+00   0.209E-03 0.109E-03 0.143E-03
   0.509E+02 -.456E+02 -.390E+01   -.801E+02 0.585E+02 0.454E+01   0.293E+02 -.129E+02 -.643E+00   -.137E-03 -.623E-04 -.343E-03
   -.523E+02 0.483E+02 -.159E+01   0.814E+02 -.610E+02 0.133E+01   -.291E+02 0.127E+02 0.254E+00   -.607E-06 0.281E-04 0.509E-03
   -.548E+02 0.306E+02 0.922E+01   0.856E+02 -.414E+02 -.993E+01   -.308E+02 0.108E+02 0.730E+00   0.575E-03 -.404E-04 -.135E-02
   -.528E+02 0.433E+02 -.215E+01   0.823E+02 -.560E+02 0.213E+01   -.295E+02 0.127E+02 0.140E-01   0.972E-04 0.272E-04 0.857E-03
   0.112E+02 0.660E+02 -.685E+00   -.749E+01 -.979E+02 0.438E+00   -.371E+01 0.318E+02 0.247E+00   0.529E-04 -.255E-04 0.199E-03
   -.494E+01 0.645E+02 0.135E+02   0.997E+01 -.963E+02 -.137E+02   -.498E+01 0.317E+02 0.219E+00   -.267E-04 0.161E-03 0.151E-03
   0.112E+02 0.677E+02 -.378E+01   -.752E+01 -.995E+02 0.404E+01   -.367E+01 0.318E+02 -.268E+00   0.156E-03 -.751E-04 -.347E-03
   -.908E+01 -.694E+02 -.962E+01   0.557E+01 0.101E+03 0.102E+02   0.352E+01 -.319E+02 -.596E+00   0.385E-04 -.637E-04 0.547E-03
   -.139E+01 -.670E+02 0.297E+01   -.433E+01 0.988E+02 -.310E+01   0.574E+01 -.318E+02 0.130E+00   -.208E-03 0.405E-03 -.131E-02
   -.103E+02 -.668E+02 -.414E+01   0.647E+01 0.987E+02 0.450E+01   0.379E+01 -.319E+02 -.362E+00   -.636E-04 0.736E-04 0.838E-03
   -.859E+02 0.126E+02 0.888E-01   0.114E+03 0.216E+01 -.105E+01   -.285E+02 -.148E+02 0.963E+00   -.393E-06 0.238E-04 0.124E-03
   -.850E+02 0.542E+01 0.306E+02   0.113E+03 0.978E+01 -.343E+02   -.281E+02 -.152E+02 0.370E+01   0.788E-04 0.193E-03 0.259E-03
   -.869E+02 0.121E+02 -.877E+00   0.115E+03 0.286E+01 0.165E+00   -.285E+02 -.149E+02 0.713E+00   -.340E-04 0.653E-05 -.369E-03
   0.847E+02 -.160E+02 -.150E+01   -.113E+03 0.125E+01 0.645E+00   0.285E+02 0.147E+02 0.867E+00   0.488E-04 0.218E-04 0.440E-03
   0.647E+02 0.382E+01 -.102E+02   -.906E+02 -.206E+02 0.121E+02   0.260E+02 0.167E+02 -.194E+01   0.181E-03 0.246E-03 -.116E-02
   0.857E+02 -.138E+02 -.449E-01   -.114E+03 -.990E+00 -.415E+00   0.284E+02 0.148E+02 0.467E+00   0.290E-04 0.128E-04 0.761E-03
   0.325E+02 -.802E+02 0.157E+01   -.596E+02 0.974E+02 -.267E+01   0.270E+02 -.172E+02 0.111E+01   -.565E-04 -.200E-04 0.129E-03
   0.387E+02 -.733E+02 0.157E+02   -.661E+02 0.903E+02 -.184E+02   0.274E+02 -.169E+02 0.265E+01   -.177E-03 -.964E-04 0.190E-03
   0.330E+02 -.821E+02 0.169E+01   -.601E+02 0.995E+02 -.273E+01   0.271E+02 -.174E+02 0.105E+01   0.272E-04 -.118E-03 -.343E-03
   -.334E+02 0.847E+02 -.855E+00   0.606E+02 -.102E+03 -.137E-02   -.272E+02 0.176E+02 0.876E+00   -.787E-04 0.415E-04 0.417E-03
   -.460E+02 0.589E+02 -.223E+01   0.738E+02 -.729E+02 0.375E+01   -.278E+02 0.142E+02 -.153E+01   -.470E-04 -.839E-04 -.116E-02
   -.311E+02 0.810E+02 -.299E+01   0.581E+02 -.983E+02 0.286E+01   -.270E+02 0.172E+02 0.136E+00   0.117E-04 -.137E-05 0.749E-03
   0.551E+02 0.679E+02 -.459E+01   -.565E+02 -.100E+03 0.425E+01   0.147E+01 0.321E+02 0.348E+00   0.353E-04 0.117E-05 0.983E-04
   0.612E+02 0.741E+02 0.293E+01   -.632E+02 -.106E+03 -.283E+01   0.194E+01 0.322E+02 -.853E-01   0.143E-03 -.434E-03 0.168E-03
   0.541E+02 0.681E+02 -.213E+01   -.556E+02 -.100E+03 0.201E+01   0.146E+01 0.321E+02 0.130E+00   0.890E-05 0.382E-04 -.344E-03
   -.534E+02 -.666E+02 0.925E+01   0.548E+02 0.985E+02 -.117E+02   -.141E+01 -.319E+02 0.246E+01   0.287E-04 0.173E-04 0.418E-03
   -.404E+02 -.574E+02 0.107E+02   0.400E+02 0.887E+02 -.115E+02   0.396E+00 -.315E+02 0.745E+00   -.247E-04 -.310E-03 -.112E-02
   -.547E+02 -.680E+02 0.136E+01   0.561E+02 0.100E+03 -.215E+01   -.139E+01 -.320E+02 0.798E+00   0.164E-04 -.120E-04 0.763E-03
   -.183E+00 0.266E+00 0.271E+02   0.217E+00 -.289E-01 -.600E+02   -.337E-01 -.237E+00 0.329E+02   -.188E-04 -.318E-04 0.142E-03
   -.299E+02 -.656E+02 0.138E+02   0.408E+02 0.916E+02 -.285E+02   -.108E+02 -.259E+02 0.145E+02   -.400E-03 -.822E-03 0.772E-03
   0.411E+00 0.101E+01 0.402E+02   -.603E+00 -.106E+01 -.730E+02   0.193E+00 0.585E-01 0.328E+02   -.175E-04 0.863E-04 0.105E-03
   0.727E+00 -.104E+01 0.197E+02   -.582E+00 0.202E+01 -.526E+02   -.149E+00 -.993E+00 0.329E+02   -.769E-04 -.510E-04 0.452E-03
   0.136E+02 0.289E+02 -.419E+01   -.321E+02 -.638E+02 -.491E+01   0.185E+02 0.350E+02 0.922E+01   -.285E-03 -.202E-03 -.106E-02
   -.325E-01 0.442E+00 0.308E+02   -.180E-01 -.416E+00 -.636E+02   0.503E-01 -.261E-01 0.329E+02   -.102E-04 0.923E-05 0.878E-03
   0.105E+03 0.449E+02 -.364E+01   -.104E+03 -.458E+02 0.367E+01   -.193E+01 0.824E+00 -.211E-01   0.987E-04 0.694E-04 0.386E-03
   0.107E+03 0.616E+02 0.927E+01   -.105E+03 -.614E+02 -.953E+01   -.258E+01 -.324E+00 0.266E+00   0.292E-03 0.339E-03 0.354E-03
   0.109E+03 0.501E+02 0.124E+02   -.107E+03 -.509E+02 -.116E+02   -.190E+01 0.732E+00 -.742E+00   0.239E-03 0.589E-03 -.704E-03
   -.109E+03 -.478E+02 -.803E+01   0.107E+03 0.486E+02 0.763E+01   0.198E+01 -.792E+00 0.411E+00   0.957E-05 0.163E-03 0.898E-03
   -.112E+03 -.556E+02 0.473E+01   0.109E+03 0.546E+02 -.430E+01   0.278E+01 0.939E+00 -.424E+00   0.999E-04 0.435E-04 -.248E-02
   -.108E+03 -.488E+02 0.740E+01   0.107E+03 0.495E+02 -.691E+01   0.198E+01 -.761E+00 -.494E+00   -.119E-03 -.266E-03 0.157E-02
   -.953E+02 0.700E+02 -.196E+01   0.950E+02 -.679E+02 0.199E+01   0.320E+00 -.213E+01 -.235E-01   -.108E-03 -.385E-04 0.467E-03
   -.896E+02 0.489E+02 0.154E+02   0.896E+02 -.471E+02 -.160E+02   -.370E-01 -.172E+01 0.531E+00   0.282E-03 -.864E-04 0.685E-03
   -.957E+02 0.716E+02 0.124E+02   0.956E+02 -.696E+02 -.117E+02   0.149E+00 -.203E+01 -.704E+00   -.672E-03 0.306E-04 -.554E-03
   0.898E+02 -.758E+02 -.888E+01   -.896E+02 0.737E+02 0.848E+01   -.185E+00 0.212E+01 0.411E+00   -.209E-04 -.839E-04 0.801E-03
   0.132E+03 -.747E+02 0.778E+01   -.128E+03 0.723E+02 -.748E+01   -.363E+01 0.249E+01 -.299E+00   0.242E-03 0.151E-03 -.239E-02
   0.954E+02 -.693E+02 0.580E+01   -.951E+02 0.672E+02 -.531E+01   -.308E+00 0.208E+01 -.487E+00   0.248E-03 0.106E-03 0.153E-02
   -.111E+02 -.118E+03 -.908E+00   0.949E+01 0.117E+03 0.987E+00   0.162E+01 0.135E+01 -.745E-01   -.261E-04 -.892E-04 0.442E-03
   0.183E+02 -.104E+03 0.126E+02   -.190E+02 0.102E+03 -.132E+02   0.643E+00 0.126E+01 0.536E+00   -.176E-03 0.114E-03 0.454E-03
   -.996E+01 -.118E+03 0.136E+02   0.832E+01 0.117E+03 -.129E+02   0.163E+01 0.120E+01 -.687E+00   0.274E-03 -.575E-03 -.455E-03
   0.139E+02 0.115E+03 -.152E+02   -.122E+02 -.113E+03 0.145E+02   -.175E+01 -.128E+01 0.615E+00   -.680E-04 -.141E-03 0.870E-03
   -.257E+02 0.133E+03 0.832E+01   0.250E+02 -.130E+03 -.819E+01   0.543E+00 -.384E+01 -.127E+00   -.267E-04 0.834E-04 -.239E-02
   0.123E+02 0.118E+03 0.597E+01   -.107E+02 -.117E+03 -.547E+01   -.164E+01 -.131E+01 -.502E+00   -.148E-03 0.165E-03 0.148E-02
   0.222E+00 0.265E+01 -.606E+02   0.906E-01 -.273E+01 0.601E+02   -.307E+00 0.631E-01 0.489E+00   -.111E-04 0.152E-03 0.967E-03
   -.748E+01 0.435E+01 -.461E+02   0.726E+01 -.437E+01 0.466E+02   0.230E+00 -.764E-02 -.587E+00   0.478E-04 -.831E-04 -.176E-02
   0.133E+01 0.126E+01 -.554E+02   -.128E+01 -.124E+01 0.557E+02   -.493E-01 -.238E-01 -.324E+00   0.600E-04 0.238E-04 0.101E-02
   0.247E+01 0.148E+02 0.404E+02   -.241E+01 -.145E+02 -.411E+02   -.784E-01 -.278E+00 0.712E+00   0.132E-03 -.113E-03 0.151E-02
   0.108E+01 -.395E+01 0.607E+02   -.132E+01 0.395E+01 -.599E+02   0.231E+00 -.190E-02 -.720E+00   -.484E-04 -.809E-04 -.256E-02
   -.330E+00 -.109E+00 0.490E+02   0.356E+00 0.107E+00 -.490E+02   -.263E-01 0.355E-02 -.377E-01   -.418E-04 0.208E-04 0.942E-03
   0.475E+01 0.158E+01 -.662E+02   -.463E+01 -.157E+01 0.660E+02   -.127E+00 -.136E-01 0.193E+00   0.137E-04 0.112E-04 0.374E-03
   0.621E+01 -.132E+02 -.413E+02   -.647E+01 0.130E+02 0.409E+02   0.235E+00 0.208E+00 0.385E+00   0.852E-05 -.165E-03 -.117E-02
   0.695E+00 0.183E+01 -.429E+02   -.683E+00 -.181E+01 0.438E+02   -.859E-02 -.221E-01 -.920E+00   -.242E-04 -.667E-05 0.106E-02
   -.573E+01 0.197E+01 0.401E+02   0.571E+01 -.199E+01 -.406E+02   0.215E-01 0.180E-01 0.449E+00   0.394E-04 0.817E-04 0.327E-03
   -.131E+02 0.219E+02 0.536E+02   0.131E+02 -.217E+02 -.545E+02   0.551E-01 -.267E+00 0.885E+00   -.178E-04 0.622E-04 -.150E-02
   -.155E+01 -.217E+01 0.610E+02   0.150E+01 0.217E+01 -.604E+02   0.467E-01 0.999E-02 -.632E+00   0.804E-04 -.249E-04 0.947E-03
   0.102E+02 0.408E+02 -.164E+01   -.112E+02 -.401E+02 0.178E+01   0.996E+00 -.758E+00 -.130E+00   0.505E-04 0.215E-04 0.135E-03
   0.745E+01 0.293E+02 0.145E+02   -.852E+01 -.287E+02 -.145E+02   0.111E+01 -.578E+00 -.748E-01   0.366E-03 0.350E-04 0.130E-03
   0.946E+01 0.411E+02 -.273E+01   -.104E+02 -.404E+02 0.338E+01   0.969E+00 -.827E+00 -.613E+00   0.145E-03 -.895E-05 -.295E-03
   -.765E+01 -.437E+02 -.223E+01   0.870E+01 0.428E+02 0.221E+01   -.104E+01 0.843E+00 0.302E-01   0.106E-03 0.260E-05 0.460E-03
   -.202E+02 -.425E+02 -.320E+00   0.220E+02 0.414E+02 0.144E+00   -.173E+01 0.103E+01 0.155E+00   0.210E-03 -.768E-05 -.103E-02
   -.953E+01 -.419E+02 -.513E+00   0.105E+02 0.411E+02 0.890E+00   -.102E+01 0.753E+00 -.374E+00   -.570E-04 0.252E-04 0.679E-03
   -.407E+02 -.129E+02 -.128E+01   0.405E+02 0.116E+02 0.142E+01   0.180E+00 0.130E+01 -.125E+00   -.586E-04 0.821E-05 0.140E-03
   -.385E+02 -.806E+01 0.110E+02   0.385E+02 0.696E+01 -.113E+02   0.748E-01 0.114E+01 0.237E+00   -.203E-03 0.115E-03 0.115E-03
   -.407E+02 -.125E+02 -.279E+01   0.405E+02 0.112E+02 0.350E+01   0.271E+00 0.126E+01 -.655E+00   -.512E-04 0.732E-04 -.235E-03
   0.427E+02 0.140E+02 0.652E+00   -.424E+02 -.128E+02 -.652E+00   -.273E+00 -.121E+01 0.638E-02   -.785E-04 0.359E-04 0.419E-03
   0.494E+02 0.619E+01 0.175E+01   -.493E+02 -.420E+01 -.176E+01   -.409E-01 -.190E+01 -.176E-01   0.466E-04 0.119E-03 -.100E-02
   0.414E+02 0.122E+02 -.119E+01   -.413E+02 -.110E+02 0.152E+01   -.141E+00 -.126E+01 -.329E+00   -.474E-05 -.764E-04 0.676E-03
   0.316E+02 -.280E+02 -.308E+01   -.304E+02 0.285E+02 0.322E+01   -.116E+01 -.486E+00 -.135E+00   -.152E-05 -.240E-04 0.134E-03
   0.276E+02 -.223E+02 0.463E+01   -.270E+02 0.227E+02 -.535E+01   -.627E+00 -.368E+00 0.745E+00   -.119E-03 -.664E-04 0.108E-03
   0.311E+02 -.314E+02 -.150E+01   -.299E+02 0.318E+02 0.206E+01   -.128E+01 -.407E+00 -.527E+00   -.107E-03 -.128E-03 -.288E-03
   -.307E+02 0.299E+02 -.108E+01   0.294E+02 -.305E+02 0.997E+00   0.124E+01 0.543E+00 0.107E+00   -.229E-04 -.867E-04 0.435E-03
   -.237E+02 0.265E+02 0.815E+01   0.228E+02 -.277E+02 -.758E+01   0.800E+00 0.113E+01 -.571E+00   -.282E-03 -.331E-03 -.101E-02
   -.318E+02 0.293E+02 -.122E+01   0.306E+02 -.298E+02 0.167E+01   0.119E+01 0.503E+00 -.442E+00   0.694E-04 0.501E-04 0.689E-03
   0.659E+00 0.122E+01 -.778E+02   -.718E+00 -.146E+01 0.856E+02   0.447E-01 0.214E+00 -.784E+01   -.185E-04 -.172E-04 0.132E-03
   -.965E+01 -.159E+02 -.720E+02   0.111E+02 0.185E+02 0.794E+02   -.134E+01 -.236E+01 -.762E+01   -.674E-05 0.322E-04 -.277E-03
   -.139E+00 0.227E-01 -.756E+02   0.151E+00 -.251E-01 0.835E+02   -.121E-01 0.417E-03 -.785E+01   -.171E-05 -.115E-05 0.135E-03
   0.602E-01 0.512E+00 -.755E+02   -.744E-01 -.565E+00 0.833E+02   0.119E-01 0.498E-01 -.786E+01   -.533E-05 -.574E-05 0.442E-04
   -.180E+02 -.317E+02 0.526E+02   0.203E+02 0.364E+02 -.586E+02   -.234E+01 -.469E+01 0.585E+01   -.538E-05 0.399E-04 -.306E-03
   -.206E+00 0.298E+00 -.749E+02   0.235E+00 -.319E+00 0.827E+02   -.261E-01 0.267E-01 -.783E+01   -.309E-05 0.653E-05 0.106E-03
   0.164E+02 0.332E+02 -.390E+02   -.187E+02 -.388E+02 0.429E+02   0.244E+01 0.594E+01 -.387E+01   0.550E-04 0.175E-03 -.182E-03
 -----------------------------------------------------------------------------------------------
   -.201E+01 -.738E+01 -.116E+03   -.711E-14 0.114E-12 -.121E-12   0.201E+01 0.738E+01 0.116E+03   0.379E-03 0.286E-03 0.141E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84474      0.70529      0.42470         0.001490      0.002666     -0.000255
      2.65898      0.62195      7.41394         0.061374     -0.014637      0.013017
      2.82757      0.68544     14.23861         0.001973      0.013245     -0.023504
      1.88273      7.55008      6.39618         0.015245      0.002518     -0.011483
      2.00011      7.57621     13.27125         0.081224      0.006304     -0.002296
      1.88665      7.55830     20.20701         0.004062      0.004122      0.000118
      7.57455      2.12545      0.43662        -0.003740      0.000000      0.000575
      7.70609      2.06397      7.42261        -0.017116      0.046558      0.005150
      7.53294      2.10941     14.26239        -0.034491     -0.005741     -0.010463
     -2.63643      6.12220      6.35893        -0.023509      0.012112     -0.004445
     -2.84183      6.20797     13.24818        -0.028733      0.046283     -0.002938
     -2.70357      6.14023     20.19591        -0.008670      0.000512     -0.000613
      3.95542      5.47430      0.42007         0.001261     -0.004278      0.000456
      3.97743      5.46883      7.33653        -0.034521     -0.082510      0.000104
      3.94077      5.43607     14.24024         0.007523     -0.039671     -0.031687
      0.84773      2.96477      6.42658        -0.000903     -0.038464      0.002687
      0.79805      2.74797     13.30330        -0.029118     -0.082877      0.046613
      0.83671      2.88809     20.21142         0.004960      0.000458      0.007475
      1.95135      7.63623      3.89601        -0.002404     -0.008677     -0.002664
      1.85196      7.53653     10.77262         0.099701      0.020041      0.013698
      1.93394      7.59695     17.70621        -0.003398     -0.005434     -0.003395
      2.93297      0.74668      2.92689        -0.002672     -0.006340      0.000765
      2.95604      0.75571      9.89134         0.080359      0.002188      0.021129
      2.89139      0.71344     16.74116        -0.000185     -0.006836     -0.008784
     -2.72198      6.16829      3.86016         0.004624      0.001687      0.000955
     -2.67748      6.13778     10.76081        -0.052814      0.036174      0.016539
     -2.74081      6.15111     17.69393         0.004499      0.000879     -0.003264
      7.47039      2.17120      2.93611         0.004133      0.001780      0.000100
      7.39125      2.19434      9.89368        -0.072084      0.026589      0.007222
      7.46127      2.15606     16.75976        -0.003598      0.001609      0.002503
      0.84704      2.74768      3.92382        -0.007121     -0.000474      0.004825
      0.77797      2.67465     10.83914        -0.034837     -0.220887      0.072169
      0.82521      2.81213     17.71141        -0.006691      0.001984      0.007353
      3.97408      5.42497      2.92178        -0.006096      0.007493      0.001738
      3.95521      5.46740      9.84413         0.005456     -0.055776     -0.012971
      3.95834      5.41016     16.74567        -0.000643      0.016957     -0.023125
     -0.82618      4.03940      1.68815         0.001752      0.002924      0.001792
     -0.83284      4.04294      8.66381        -0.009423     -0.010718      0.035802
     -0.84434      4.01894     15.50019        -0.014729     -0.015702      0.005553
      5.64916      4.26834      5.10912        -0.005252      0.002425     -0.001817
      5.63991      4.23145     12.00113         0.015986     -0.036059      0.015452
      5.63082      4.25169     18.94415        -0.004733      0.000581     -0.005379
      1.72579      5.54943      1.67971        -0.003351      0.000048      0.000288
      1.72481      5.56561      8.57984         0.000088     -0.001528      0.027005
      1.71293      5.52955     15.49946         0.018062     -0.004088     -0.007776
      3.07911      2.76206      5.15745        -0.001187     -0.011193     -0.002514
      3.05528      2.74414     12.04118         0.011992     -0.063236      0.022462
      3.07059      2.75753     18.94159         0.000766     -0.000746     -0.001811
     -0.84781      7.01418      1.65841         0.000266     -0.003506     -0.000153
     -0.88421      7.00638      8.59986         0.044913      0.002894     -0.001447
     -0.87836      6.98579     15.47486        -0.000707      0.016694     -0.004795
      5.67330      1.31766      5.17426         0.003596     -0.001909      0.002586
      5.62645      1.25906     12.05662         0.014336      0.013689     -0.001302
      5.64465      1.29054     18.95743        -0.000439      0.000031     -0.001280
      5.04167      1.05185      1.61577        -0.002463     -0.001273      0.005746
      4.96015      1.05828      8.43846         0.063182      0.002222     -0.020349
      5.01525      1.02404     15.43679         0.004148     -0.001712      0.000370
     -0.23950      7.28544      5.10008         0.001806     -0.005828      0.016084
     -0.20366      7.19900     12.13551         0.090336     -0.014167     -0.007006
     -0.24421      7.25181     18.91863         0.000465      0.000912      0.007733
      6.16536      3.85302      1.61864         0.000450     -0.000933      0.006072
      6.17515      3.82385      8.46840        -0.021476      0.061434     -0.028304
      6.14881      3.84349     15.43971        -0.005600      0.009001      0.015755
     -1.34136      4.43041      5.06327        -0.003207      0.008450      0.020051
     -1.37556      4.49700     12.11720        -0.000550      0.069385     -0.004584
     -1.36319      4.44307     18.92536        -0.003498      0.000419      0.006709
      3.16316      3.42302      1.64943         0.000873      0.001718      0.009318
      3.15133      3.43832      8.59452        -0.069213     -0.077334      0.017268
      3.14705      3.40140     15.47351        -0.005521     -0.009721      0.016946
      1.63644      4.88295      5.03479        -0.011729     -0.011500      0.025986
      1.55460      4.79291     12.02194        -0.062018     -0.143293     -0.037963
      1.62615      4.87802     18.90650         0.002231      0.000318      0.005585
      0.01463      0.01517      1.90692         0.000003      0.000089     -0.007433
      4.68470      8.09920      9.10215         0.047108      0.053510     -0.216727
      4.76814      8.27304     15.71401         0.000945      0.005195      0.000662
      0.01828      0.00741      5.35729        -0.003477     -0.007737      0.029011
      9.50729     -0.02804     12.14095         0.040955      0.043701      0.112200
      0.00657      0.00965     19.16919        -0.000212     -0.000063     -0.007123
      1.20446      2.08752      1.66474         0.000897     -0.000143      0.008447
      1.14305      2.06067      8.58710        -0.084995     -0.166586      0.005444
      1.19571      2.07224     15.54316        -0.000980     -0.010100      0.029855
      3.58646      6.22342      5.08527        -0.005264     -0.017262      0.012975
      3.50208      6.05222     12.05407        -0.016881     -0.063142      0.009335
      3.58326      6.20981     18.95331         0.001478     -0.000193     -0.000533
      7.17332      0.01725      1.65691        -0.000268     -0.000138      0.004107
      7.11667      0.01727      8.56253        -0.004775      0.013600     -0.055713
      7.15506      0.00166     15.52401         0.013003     -0.000519     -0.000190
      2.39557      0.01968      5.08260         0.003199      0.001865      0.009368
      2.61780     -0.02648     12.03941         0.064224      0.025694     -0.000695
      2.39959      0.00819     18.95417         0.000447     -0.001989      0.002608
     -3.56952      6.21547      1.64470         0.000012     -0.000407      0.005357
     -3.44266      6.20168      8.50639        -0.063673      0.011834     -0.038316
      5.96696      6.20444     15.51323        -0.003579      0.015890     -0.008466
     -1.18136      2.07113      5.09962         0.000778      0.005497      0.007180
      8.11671      2.26113     12.06015        -0.119834      0.052941      0.005090
     -1.19097      2.08180     18.96117        -0.001110      0.000403      0.007225
      0.03210      5.51759      6.81489         0.005026     -0.019503      0.024710
      0.01496      5.48572     13.83346         0.010312     -0.020140      0.006167
      0.01835      5.52217     20.68295        -0.000391     -0.000732      0.004488
      4.76166      2.84901      6.79269        -0.023303      0.007907     -0.003645
      4.74767      2.77435     13.77324        -0.009819     -0.001850      0.016960
      4.77457      2.78168     20.65790        -0.000379      0.001344      0.003484
      4.80128      2.76255      3.37945        -0.000666     -0.002135      0.002993
      4.77773      2.72330     10.26098        -0.029117      0.023310     -0.020318
      4.78728      2.75605     17.24484         0.003473     -0.004264      0.005332
      0.00253      5.56267      3.35418        -0.000151     -0.001535      0.010382
     -0.00039      5.57171     10.28762         0.002035      0.011545     -0.003187
     -0.00923      5.52580     17.23181        -0.003780      0.004431      0.006070
      3.68803      0.27252      1.65552         0.001252      0.002493      0.004024
      3.62463      0.26212      8.57439         0.041087     -0.039242     -0.036213
      3.66099      0.24670     15.48109         0.028871     -0.035880      0.034035
      1.11964      8.05500      5.13875         0.011515      0.000495      0.009795
      1.13536      8.00688     12.06292         0.061603     -0.062905     -0.021549
      1.10922      8.03203     18.95212        -0.002510     -0.001625      0.003516
      7.51619      3.06929      1.66936        -0.005116     -0.002206      0.008978
      7.52628      3.05475      8.60153         0.017894      0.042296     -0.021877
      7.49451      3.05440     15.50007        -0.001565      0.034761      0.047422
     -2.68504      5.22490      5.09146        -0.007627      0.008188      0.007018
     -2.74512      5.25388     12.03320         0.034672      0.084700     -0.026190
     -2.71580      5.22527     18.94461         0.001436      0.001288     -0.000427
      3.16930      4.98521      1.66896         0.001495     -0.001002      0.006381
      3.16776      5.00065      8.57442        -0.021317      0.006900      0.028380
      3.15638      4.96280     15.50027        -0.027175     -0.002581      0.030553
      1.63206      3.32285      5.13095        -0.020334     -0.021215      0.020361
      1.58438      3.22675     12.05415        -0.105388     -0.048048     -0.002180
      1.62492      3.31609     18.94744        -0.000321      0.003298      0.009587
     -4.76305      8.25299      6.33525        -0.014781     -0.017241      0.016321
      0.13699      0.29408     13.05308         0.072998      0.223894     -0.179832
      0.00810      0.00937     20.14813         0.000054     -0.002050      0.001064
      0.01320      0.00864      2.88514        -0.002345     -0.003350      0.002414
      0.27042      0.59770     11.44183        -0.055862      0.058341     -0.136209
      4.77183      8.27034     16.69402         0.003252      0.005580     -0.015486
      4.36442      7.31192      9.60842         0.112278      0.346530      0.021623
 -----------------------------------------------------------------------------------
    total drift:                                0.001630      0.000742     -0.005773


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.21090619 eV

  energy  without entropy=     -941.21090619  energy(sigma->0) =     -941.21090619
 
 d Force = 0.2285147E-01[ 0.197E-01, 0.260E-01]  d Energy = 0.2287976E-01-0.283E-04
 d Force = 0.1877528E+01[ 0.185E+01, 0.191E+01]  d Ewald  = 0.1877576E+01-0.480E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.36145     -4.10921     -0.47975
     -4.10921    -51.24935     -0.71570
     -0.47975     -0.71570    -50.59882
  FORCES: max atom, RMS     0.364907    0.069794
  FORCE total and by dimension    0.804904    0.346530
  Stress total and by dimension   86.952987   51.249355
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.313E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4827
 eigenvalue spectrum of G is  0.1612  0.8042


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61453.78 KBytes
  max/ min on nodes  :       5756.72       4784.23

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.12: real time   13.18


----------------------------------------- Iteration   18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1411506E-01  (-0.2529723E+00)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8805295 magnetization 

 Broyden mixing:
  rms(total) = 0.48977E-01    rms(broyden)= 0.48848E-01
  rms(prec ) = 0.49797E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.77822621
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76375702
  PAW double counting   =    101770.75332555  -101767.14441708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.45103332
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.22502111 eV

  energy without entropy =     -941.22502111  energy(sigma->0) =     -941.22502111


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6259027E-02  (-0.7583362E-02)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8808725 magnetization 

 Broyden mixing:
  rms(total) = 0.19140E-01    rms(broyden)= 0.19094E-01
  rms(prec ) = 0.20197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0342
  1.0342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.77617282
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76288537
  PAW double counting   =    101770.93898550  -101767.33566133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.45288977
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23128013 eV

  energy without entropy =     -941.23128013  energy(sigma->0) =     -941.23128013


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4949
 total energy-change (2. order) : 0.7923782E-03  (-0.2464255E-03)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8803248 magnetization 

 Broyden mixing:
  rms(total) = 0.11051E-01    rms(broyden)= 0.11044E-01
  rms(prec ) = 0.11733E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5664
  1.0218  2.1111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.86794127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76962769
  PAW double counting   =    101770.27207179  -101766.67046920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.36534969
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23048775 eV

  energy without entropy =     -941.23048775  energy(sigma->0) =     -941.23048775


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4335
 total energy-change (2. order) : 0.1975163E-03  (-0.1610379E-03)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8797699 magnetization 

 Broyden mixing:
  rms(total) = 0.33365E-02    rms(broyden)= 0.33311E-02
  rms(prec ) = 0.35972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3902
  2.1574  1.0066  1.0066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.90758761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77278596
  PAW double counting   =    101768.62159668  -101765.02002585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.32863234
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23029024 eV

  energy without entropy =     -941.23029024  energy(sigma->0) =     -941.23029024


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  6559
 total energy-change (2. order) : 0.3675916E-04  (-0.1343032E-04)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8798008 magnetization 

 Broyden mixing:
  rms(total) = 0.15308E-02    rms(broyden)= 0.15297E-02
  rms(prec ) = 0.16568E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3991
  2.3792  1.1309  1.1309  0.9555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.88718497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77118984
  PAW double counting   =    101768.19119189  -101764.58896944
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.34805373
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23025348 eV

  energy without entropy =     -941.23025348  energy(sigma->0) =     -941.23025348


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6318
 total energy-change (2. order) : 0.1044973E-06  (-0.3380553E-05)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8798013 magnetization 

 Broyden mixing:
  rms(total) = 0.73063E-03    rms(broyden)= 0.73015E-03
  rms(prec ) = 0.80735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4890
  2.5343  1.6541  1.0441  1.1061  1.1061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.88361525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77083846
  PAW double counting   =    101767.77855750  -101764.17555536
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35205165
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23025337 eV

  energy without entropy =     -941.23025337  energy(sigma->0) =     -941.23025337


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5528
 total energy-change (2. order) :-0.2561865E-06  (-0.1346200E-05)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8797811 magnetization 

 Broyden mixing:
  rms(total) = 0.25615E-03    rms(broyden)= 0.25599E-03
  rms(prec ) = 0.29698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4783
  2.7937  2.0182  1.0419  1.0419  0.9869  0.9869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.88654190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77101123
  PAW double counting   =    101767.61214672  -101764.00837166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35007095
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23025363 eV

  energy without entropy =     -941.23025363  energy(sigma->0) =     -941.23025363


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   18(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  3066
 total energy-change (2. order) :-0.1170411E-06  (-0.2918945E-06)
 number of electron     863.9999992 magnetization 
 augmentation part      122.8797811 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49549.43682755
  -Hartree energ DENC   =    -17306.88652566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77099013
  PAW double counting   =    101767.56190323  -101763.95779458
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.35039979
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.23025375 eV

  energy without entropy =     -941.23025375  energy(sigma->0) =     -941.23025375


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2471       2 -71.6202       3 -71.5728       4 -71.3445       5 -71.7634
       6 -71.2563       7 -71.2310       8 -71.6010       9 -71.6108      10 -71.3884
      11 -71.6920      12 -71.2588      13 -71.2495      14 -71.5265      15 -71.5883
      16 -71.3339      17 -71.7631      18 -71.2505      19 -71.3089      20 -71.7940
      21 -71.3291      22 -71.2335      23 -71.6398      24 -71.4480      25 -71.3420
      26 -71.7509      27 -71.3261      28 -71.2218      29 -71.6817      30 -71.4671
      31 -71.2985      32 -71.9123      33 -71.3390      34 -71.2310      35 -71.7000
      36 -71.4658      37 -71.4614      38 -71.8248      39 -71.7729      40 -71.5866
      41 -72.0129      42 -71.5216      43 -71.4678      44 -71.7491      45 -71.7839
      46 -71.5822      47 -71.9722      48 -71.5256      49 -71.4728      50 -71.8375
      51 -71.7525      52 -71.5588      53 -72.0753      54 -71.5204      55 -71.4450
      56 -71.8081      57 -71.7054      58 -71.5407      59 -72.1445      60 -71.5031
      61 -71.4327      62 -71.8061      63 -71.7244      64 -71.5510      65 -72.0513
      66 -71.5026      67 -71.4439      68 -71.7465      69 -71.7256      70 -71.5406
      71 -72.1065      72 -71.5037      73 -70.9154      74 -70.9402      75 -71.1664
      76 -71.0699      77 -74.7067      78 -70.9651      79 -44.3337      80 -44.9882
      81 -44.5192      82 -44.4421      83 -45.1118      84 -44.3844      85 -44.3269
      86 -44.6060      87 -44.5548      88 -44.4646      89 -45.0496      90 -44.3819
      91 -44.3175      92 -44.7147      93 -44.5617      94 -44.4623      95 -45.0935
      96 -44.3739      97 -44.8976      98 -44.9655      99 -44.6619     100 -44.7017
     101 -44.9655     102 -44.5663     103 -44.7119     104 -45.0893     105 -44.8130
     106 -44.5836     107 -45.0486     108 -44.7221     109 -86.2840     110 -86.6631
     111 -86.5568     112 -86.3742     113 -86.8601     114 -86.3375     115 -86.2753
     116 -86.6606     117 -86.5748     118 -86.3962     119 -86.8002     120 -86.3371
     121 -86.2839     122 -86.6226     123 -86.5722     124 -86.3790     125 -86.8690
     126 -86.3392     127 -35.7925     128 -38.3610     129 -35.6732     130 -35.6393
     131 -38.1333     132 -35.8572     133 -35.6767
 
 
 
 E-fermi :   2.2936     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2403      2.00000
      2     -36.2385      2.00000
      3     -36.1997      2.00000
      4     -36.1967      2.00000
      5     -36.1662      2.00000
      6     -36.0910      2.00000
      7     -36.0908      2.00000
      8     -36.0850      2.00000
      9     -36.0024      2.00000
     10     -35.9233      2.00000
     11     -35.8417      2.00000
     12     -35.8388      2.00000
     13     -35.8345      2.00000
     14     -35.8160      2.00000
     15     -35.7730      2.00000
     16     -35.7341      2.00000
     17     -35.7042      2.00000
     18     -35.6875      2.00000
     19     -35.6856      2.00000
     20     -35.6818      2.00000
     21     -35.6506      2.00000
     22     -35.5875      2.00000
     23     -35.5839      2.00000
     24     -35.5661      2.00000
     25     -35.5094      2.00000
     26     -35.5060      2.00000
     27     -35.4986      2.00000
     28     -35.4567      2.00000
     29     -35.4507      2.00000
     30     -35.4424      2.00000
     31     -19.4019      2.00000
     32     -18.6282      2.00000
     33     -18.5462      2.00000
     34     -18.5037      2.00000
     35     -18.3563      2.00000
     36     -18.3461      2.00000
     37     -18.2957      2.00000
     38     -18.2667      2.00000
     39     -18.2268      2.00000
     40     -18.2099      2.00000
     41     -18.1189      2.00000
     42     -18.0752      2.00000
     43     -18.0593      2.00000
     44     -18.0459      2.00000
     45     -18.0153      2.00000
     46     -18.0134      2.00000
     47     -17.9748      2.00000
     48     -17.8956      2.00000
     49     -17.8902      2.00000
     50     -17.6573      2.00000
     51     -17.5875      2.00000
     52     -17.5215      2.00000
     53     -17.4861      2.00000
     54     -17.4617      2.00000
     55     -17.4321      2.00000
     56     -17.3893      2.00000
     57     -17.3783      2.00000
     58     -17.3589      2.00000
     59     -17.3533      2.00000
     60     -17.3231      2.00000
     61     -17.3004      2.00000
     62     -17.2771      2.00000
     63     -17.2745      2.00000
     64     -17.2709      2.00000
     65     -17.2601      2.00000
     66     -17.2351      2.00000
     67     -17.2098      2.00000
     68     -17.1894      2.00000
     69     -17.1674      2.00000
     70     -17.1582      2.00000
     71     -17.1445      2.00000
     72     -17.1349      2.00000
     73     -17.1277      2.00000
     74     -17.1255      2.00000
     75     -17.0910      2.00000
     76     -17.0840      2.00000
     77     -17.0824      2.00000
     78     -17.0629      2.00000
     79     -17.0527      2.00000
     80     -17.0404      2.00000
     81     -17.0375      2.00000
     82     -17.0288      2.00000
     83     -17.0267      2.00000
     84     -17.0028      2.00000
     85     -16.9910      2.00000
     86     -16.9849      2.00000
     87     -16.9753      2.00000
     88     -16.9581      2.00000
     89     -16.9510      2.00000
     90     -16.9471      2.00000
     91     -16.9404      2.00000
     92     -16.9304      2.00000
     93     -16.9120      2.00000
     94     -16.9115      2.00000
     95     -16.8879      2.00000
     96     -16.8766      2.00000
     97     -16.8683      2.00000
     98     -16.8584      2.00000
     99     -16.8534      2.00000
    100     -16.8499      2.00000
    101     -16.8307      2.00000
    102     -16.8246      2.00000
    103     -16.8185      2.00000
    104     -16.8119      2.00000
    105     -16.8087      2.00000
    106     -16.7906      2.00000
    107     -16.7768      2.00000
    108     -16.7697      2.00000
    109     -16.7616      2.00000
    110     -16.7554      2.00000
    111     -16.7383      2.00000
    112     -16.7261      2.00000
    113     -16.7115      2.00000
    114     -16.7076      2.00000
    115     -16.7028      2.00000
    116     -16.6895      2.00000
    117     -16.6891      2.00000
    118     -16.6829      2.00000
    119     -16.6649      2.00000
    120     -16.6638      2.00000
    121     -16.6390      2.00000
    122     -16.6327      2.00000
    123     -16.6034      2.00000
    124     -16.6026      2.00000
    125     -16.6010      2.00000
    126     -16.5858      2.00000
    127     -16.5752      2.00000
    128     -16.5728      2.00000
    129     -16.5543      2.00000
    130     -16.5518      2.00000
    131     -16.5410      2.00000
    132     -16.4985      2.00000
    133     -16.4899      2.00000
    134     -16.4610      2.00000
    135     -16.4347      2.00000
    136     -16.4318      2.00000
    137     -16.4124      2.00000
    138     -16.3612      2.00000
    139     -16.3555      2.00000
    140     -15.7140      2.00000
    141     -15.6617      2.00000
    142     -15.6357      2.00000
    143     -15.6167      2.00000
    144     -15.5332      2.00000
    145     -15.4888      2.00000
    146     -15.4621      2.00000
    147     -15.4385      2.00000
    148     -15.4293      2.00000
    149     -15.3846      2.00000
    150     -15.3807      2.00000
    151     -15.3738      2.00000
    152     -15.3556      2.00000
    153     -15.3499      2.00000
    154     -15.3387      2.00000
    155     -15.3136      2.00000
    156     -15.3046      2.00000
    157     -15.2807      2.00000
    158     -15.2510      2.00000
    159     -15.2478      2.00000
    160     -15.2176      2.00000
    161     -15.1894      2.00000
    162     -15.1886      2.00000
    163     -15.1798      2.00000
    164     -15.1756      2.00000
    165     -15.1693      2.00000
    166     -15.1630      2.00000
    167     -15.1385      2.00000
    168     -15.1256      2.00000
    169     -15.1207      2.00000
    170     -15.0984      2.00000
    171     -15.0917      2.00000
    172     -15.0737      2.00000
    173     -15.0657      2.00000
    174     -15.0638      2.00000
    175     -15.0237      2.00000
    176     -14.9988      2.00000
    177     -14.9828      2.00000
    178     -14.9800      2.00000
    179     -14.9651      2.00000
    180     -14.9601      2.00000
    181     -14.9448      2.00000
    182     -14.9376      2.00000
    183     -14.9343      2.00000
    184     -14.9318      2.00000
    185     -14.9007      2.00000
    186     -14.8704      2.00000
    187     -14.8642      2.00000
    188     -14.8450      2.00000
    189     -14.8396      2.00000
    190     -14.8365      2.00000
    191     -14.7728      2.00000
    192     -14.7689      2.00000
    193     -14.7527      2.00000
    194     -14.7207      2.00000
    195     -14.6240      2.00000
    196     -14.5466      2.00000
    197     -14.5361      2.00000
    198     -14.4631      2.00000
    199      -7.3761      2.00000
    200      -5.4834      2.00000
    201      -5.2248      2.00000
    202      -5.1813      2.00000
    203      -5.1700      2.00000
    204      -5.1047      2.00000
    205      -5.0001      2.00000
    206      -4.9828      2.00000
    207      -4.9461      2.00000
    208      -4.9158      2.00000
    209      -4.9073      2.00000
    210      -4.8212      2.00000
    211      -4.7492      2.00000
    212      -4.7413      2.00000
    213      -4.6817      2.00000
    214      -4.6731      2.00000
    215      -4.6539      2.00000
    216      -4.6021      2.00000
    217      -4.5973      2.00000
    218      -3.6327      2.00000
    219      -3.3268      2.00000
    220      -3.2982      2.00000
    221      -3.2447      2.00000
    222      -3.1499      2.00000
    223      -3.1035      2.00000
    224      -3.0860      2.00000
    225      -3.0550      2.00000
    226      -3.0437      2.00000
    227      -3.0327      2.00000
    228      -2.9730      2.00000
    229      -2.9432      2.00000
    230      -2.9250      2.00000
    231      -2.9088      2.00000
    232      -2.8686      2.00000
    233      -2.8493      2.00000
    234      -2.8477      2.00000
    235      -2.8318      2.00000
    236      -2.8237      2.00000
    237      -2.8186      2.00000
    238      -2.7961      2.00000
    239      -2.7897      2.00000
    240      -2.7818      2.00000
    241      -2.7631      2.00000
    242      -2.7582      2.00000
    243      -2.7385      2.00000
    244      -2.7218      2.00000
    245      -2.6894      2.00000
    246      -2.6620      2.00000
    247      -2.6598      2.00000
    248      -2.6287      2.00000
    249      -2.6259      2.00000
    250      -2.6114      2.00000
    251      -2.6027      2.00000
    252      -2.5863      2.00000
    253      -2.5725      2.00000
    254      -2.5345      2.00000
    255      -2.5242      2.00000
    256      -2.5144      2.00000
    257      -2.4809      2.00000
    258      -2.4675      2.00000
    259      -2.4570      2.00000
    260      -2.4460      2.00000
    261      -2.3792      2.00000
    262      -2.3606      2.00000
    263      -2.3555      2.00000
    264      -2.3540      2.00000
    265      -2.3405      2.00000
    266      -2.3066      2.00000
    267      -2.2972      2.00000
    268      -2.2879      2.00000
    269      -2.2171      2.00000
    270      -2.2069      2.00000
    271      -2.2029      2.00000
    272      -2.1852      2.00000
    273      -2.1765      2.00000
    274      -2.1601      2.00000
    275      -2.1037      2.00000
    276      -1.9880      2.00000
    277      -1.8809      2.00000
    278      -1.6664      2.00000
    279      -1.3449      2.00000
    280      -1.2508      2.00000
    281      -1.0661      2.00000
    282      -1.0478      2.00000
    283      -1.0394      2.00000
    284      -1.0063      2.00000
    285      -0.9093      2.00000
    286      -0.8977      2.00000
    287      -0.8813      2.00000
    288      -0.8552      2.00000
    289      -0.8453      2.00000
    290      -0.8166      2.00000
    291      -0.7557      2.00000
    292      -0.7359      2.00000
    293      -0.7293      2.00000
    294      -0.7069      2.00000
    295      -0.6686      2.00000
    296      -0.6533      2.00000
    297      -0.6472      2.00000
    298      -0.6261      2.00000
    299      -0.6024      2.00000
    300      -0.5932      2.00000
    301      -0.5832      2.00000
    302      -0.5688      2.00000
    303      -0.5417      2.00000
    304      -0.5247      2.00000
    305      -0.5187      2.00000
    306      -0.4922      2.00000
    307      -0.4426      2.00000
    308      -0.4364      2.00000
    309      -0.4143      2.00000
    310      -0.4126      2.00000
    311      -0.4025      2.00000
    312      -0.3902      2.00000
    313      -0.3859      2.00000
    314      -0.3776      2.00000
    315      -0.3654      2.00000
    316      -0.3351      2.00000
    317      -0.3131      2.00000
    318      -0.2994      2.00000
    319      -0.2894      2.00000
    320      -0.2786      2.00000
    321      -0.2536      2.00000
    322      -0.2402      2.00000
    323      -0.2350      2.00000
    324      -0.2310      2.00000
    325      -0.1830      2.00000
    326      -0.1795      2.00000
    327      -0.1332      2.00000
    328      -0.1244      2.00000
    329      -0.1165      2.00000
    330      -0.0998      2.00000
    331      -0.0928      2.00000
    332      -0.0707      2.00000
    333      -0.0572      2.00000
    334      -0.0464      2.00000
    335      -0.0362      2.00000
    336       0.0085      2.00000
    337       0.0125      2.00000
    338       0.0323      2.00000
    339       0.0767      2.00000
    340       0.0953      2.00000
    341       0.1120      2.00000
    342       0.1393      2.00000
    343       0.1446      2.00000
    344       0.1639      2.00000
    345       0.1845      2.00000
    346       0.2122      2.00000
    347       0.2244      2.00000
    348       0.2455      2.00000
    349       0.2635      2.00000
    350       0.2659      2.00000
    351       0.2861      2.00000
    352       0.2870      2.00000
    353       0.2935      2.00000
    354       0.3094      2.00000
    355       0.3617      2.00000
    356       0.3665      2.00000
    357       0.3906      2.00000
    358       0.4106      2.00000
    359       0.4238      2.00000
    360       0.4292      2.00000
    361       0.4453      2.00000
    362       0.4488      2.00000
    363       0.5189      2.00000
    364       0.5211      2.00000
    365       0.5603      2.00000
    366       0.6388      2.00000
    367       0.6419      2.00000
    368       0.7709      2.00000
    369       0.8200      2.00000
    370       0.8960      2.00000
    371       0.9131      2.00000
    372       0.9189      2.00000
    373       0.9747      2.00000
    374       1.0141      2.00000
    375       1.0195      2.00000
    376       1.0304      2.00000
    377       1.0596      2.00000
    378       1.0749      2.00000
    379       1.0810      2.00000
    380       1.0926      2.00000
    381       1.1145      2.00000
    382       1.1314      2.00000
    383       1.1393      2.00000
    384       1.1579      2.00000
    385       1.1739      2.00000
    386       1.1888      2.00000
    387       1.2000      2.00000
    388       1.2148      2.00000
    389       1.2398      2.00000
    390       1.2485      2.00000
    391       1.2657      2.00000
    392       1.2832      2.00000
    393       1.2949      2.00000
    394       1.3068      2.00000
    395       1.3201      2.00000
    396       1.3460      2.00000
    397       1.3627      2.00000
    398       1.4091      2.00000
    399       1.4334      2.00000
    400       1.4403      2.00000
    401       1.4496      2.00000
    402       1.4562      2.00000
    403       1.4607      2.00000
    404       1.4782      2.00000
    405       1.4861      2.00000
    406       1.4928      2.00000
    407       1.5069      2.00000
    408       1.5653      2.00000
    409       1.5685      2.00000
    410       1.5763      2.00000
    411       1.5845      2.00000
    412       1.5865      2.00000
    413       1.6017      2.00000
    414       1.6068      2.00000
    415       1.6478      2.00000
    416       1.6538      2.00000
    417       1.6806      2.00000
    418       1.7043      2.00000
    419       1.7262      2.00000
    420       1.7383      2.00000
    421       1.7484      2.00000
    422       1.7686      2.00000
    423       1.7764      2.00000
    424       1.8190      2.00000
    425       1.8234      2.00000
    426       1.8694      2.00000
    427       1.9009      2.00000
    428       1.9045      2.00000
    429       1.9169      2.00000
    430       1.9804      2.00000
    431       1.9834      2.00000
    432       1.9975      2.00000
    433       6.7386      0.00000
    434       7.5136      0.00000
    435       7.6993      0.00000
    436       8.0806      0.00000
    437       8.1448      0.00000
    438       8.1658      0.00000
    439       8.1832      0.00000
    440       8.3469      0.00000
    441       8.4226      0.00000
    442       8.4943      0.00000
    443       8.5249      0.00000
    444       8.5616      0.00000
    445       8.5706      0.00000
    446       8.5826      0.00000
    447       8.5909      0.00000
    448       8.6291      0.00000
    449       8.6610      0.00000
    450       8.6868      0.00000
    451       8.7061      0.00000
    452       8.7235      0.00000
    453       8.7484      0.00000
    454       8.7560      0.00000
    455       8.8351      0.00000
    456       8.8458      0.00000
    457       8.8927      0.00000
    458       8.9116      0.00000
    459       8.9240      0.00000
    460       8.9290      0.00000
    461       8.9328      0.00000
    462       8.9462      0.00000
    463       8.9697      0.00000
    464       8.9878      0.00000
    465       8.9924      0.00000
    466       9.0125      0.00000
    467       9.0260      0.00000
    468       9.0463      0.00000
    469       9.0630      0.00000
    470       9.1316      0.00000
    471       9.1568      0.00000
    472       9.1596      0.00000
    473       9.1985      0.00000
    474       9.2064      0.00000
    475       9.2188      0.00000
    476       9.2347      0.00000
    477       9.2504      0.00000
    478       9.2728      0.00000
    479       9.2843      0.00000
    480       9.2924      0.00000
    481       9.3012      0.00000
    482       9.3105      0.00000
    483       9.3149      0.00000
    484       9.3341      0.00000
    485       9.3526      0.00000
    486       9.3818      0.00000
    487       9.4115      0.00000
    488       9.4399      0.00000
    489       9.4475      0.00000
    490       9.4555      0.00000
    491       9.4652      0.00000
    492       9.4825      0.00000
    493       9.4836      0.00000
    494       9.5010      0.00000
    495       9.5066      0.00000
    496       9.5210      0.00000
    497       9.5277      0.00000
    498       9.5444      0.00000
    499       9.5804      0.00000
    500       9.5971      0.00000
    501       9.6004      0.00000
    502       9.6226      0.00000
    503       9.6331      0.00000
    504       9.6423      0.00000
    505       9.6527      0.00000
    506       9.6722      0.00000
    507       9.6839      0.00000
    508       9.6949      0.00000
    509       9.7070      0.00000
    510       9.7258      0.00000
    511       9.7412      0.00000
    512       9.7545      0.00000
    513       9.7635      0.00000
    514       9.7767      0.00000
    515       9.7864      0.00000
    516       9.8135      0.00000
    517       9.8244      0.00000
    518       9.8309      0.00000
    519       9.8469      0.00000
    520       9.8517      0.00000
    521       9.8838      0.00000
    522       9.8864      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2402      2.00000
      2     -36.2385      2.00000
      3     -36.1997      2.00000
      4     -36.1966      2.00000
      5     -36.1662      2.00000
      6     -36.0910      2.00000
      7     -36.0908      2.00000
      8     -36.0850      2.00000
      9     -36.0024      2.00000
     10     -35.9233      2.00000
     11     -35.8417      2.00000
     12     -35.8388      2.00000
     13     -35.8345      2.00000
     14     -35.8160      2.00000
     15     -35.7730      2.00000
     16     -35.7341      2.00000
     17     -35.7042      2.00000
     18     -35.6875      2.00000
     19     -35.6856      2.00000
     20     -35.6818      2.00000
     21     -35.6506      2.00000
     22     -35.5875      2.00000
     23     -35.5839      2.00000
     24     -35.5661      2.00000
     25     -35.5094      2.00000
     26     -35.5060      2.00000
     27     -35.4986      2.00000
     28     -35.4567      2.00000
     29     -35.4507      2.00000
     30     -35.4424      2.00000
     31     -19.4082      2.00000
     32     -18.6534      2.00000
     33     -18.5104      2.00000
     34     -18.4761      2.00000
     35     -18.3934      2.00000
     36     -18.3218      2.00000
     37     -18.3132      2.00000
     38     -18.2593      2.00000
     39     -18.2307      2.00000
     40     -18.1815      2.00000
     41     -18.1330      2.00000
     42     -18.0945      2.00000
     43     -18.0704      2.00000
     44     -18.0435      2.00000
     45     -18.0117      2.00000
     46     -18.0083      2.00000
     47     -17.9772      2.00000
     48     -17.9156      2.00000
     49     -17.8632      2.00000
     50     -17.6283      2.00000
     51     -17.5881      2.00000
     52     -17.5404      2.00000
     53     -17.4666      2.00000
     54     -17.4530      2.00000
     55     -17.4320      2.00000
     56     -17.4051      2.00000
     57     -17.3792      2.00000
     58     -17.3516      2.00000
     59     -17.3478      2.00000
     60     -17.3084      2.00000
     61     -17.3047      2.00000
     62     -17.2927      2.00000
     63     -17.2814      2.00000
     64     -17.2553      2.00000
     65     -17.2449      2.00000
     66     -17.2200      2.00000
     67     -17.2056      2.00000
     68     -17.2036      2.00000
     69     -17.1739      2.00000
     70     -17.1628      2.00000
     71     -17.1589      2.00000
     72     -17.1506      2.00000
     73     -17.1196      2.00000
     74     -17.1159      2.00000
     75     -17.1058      2.00000
     76     -17.0941      2.00000
     77     -17.0764      2.00000
     78     -17.0700      2.00000
     79     -17.0615      2.00000
     80     -17.0534      2.00000
     81     -17.0397      2.00000
     82     -17.0337      2.00000
     83     -17.0226      2.00000
     84     -17.0174      2.00000
     85     -16.9910      2.00000
     86     -16.9811      2.00000
     87     -16.9742      2.00000
     88     -16.9615      2.00000
     89     -16.9530      2.00000
     90     -16.9468      2.00000
     91     -16.9359      2.00000
     92     -16.9324      2.00000
     93     -16.9130      2.00000
     94     -16.8998      2.00000
     95     -16.8940      2.00000
     96     -16.8800      2.00000
     97     -16.8789      2.00000
     98     -16.8619      2.00000
     99     -16.8572      2.00000
    100     -16.8416      2.00000
    101     -16.8303      2.00000
    102     -16.8243      2.00000
    103     -16.8093      2.00000
    104     -16.8038      2.00000
    105     -16.8012      2.00000
    106     -16.7787      2.00000
    107     -16.7703      2.00000
    108     -16.7687      2.00000
    109     -16.7560      2.00000
    110     -16.7491      2.00000
    111     -16.7407      2.00000
    112     -16.7318      2.00000
    113     -16.7239      2.00000
    114     -16.7156      2.00000
    115     -16.7078      2.00000
    116     -16.7075      2.00000
    117     -16.6983      2.00000
    118     -16.6802      2.00000
    119     -16.6694      2.00000
    120     -16.6401      2.00000
    121     -16.6353      2.00000
    122     -16.6261      2.00000
    123     -16.6109      2.00000
    124     -16.6014      2.00000
    125     -16.5923      2.00000
    126     -16.5869      2.00000
    127     -16.5836      2.00000
    128     -16.5696      2.00000
    129     -16.5541      2.00000
    130     -16.5515      2.00000
    131     -16.5380      2.00000
    132     -16.5119      2.00000
    133     -16.4820      2.00000
    134     -16.4641      2.00000
    135     -16.4434      2.00000
    136     -16.4159      2.00000
    137     -16.4004      2.00000
    138     -16.3762      2.00000
    139     -16.3545      2.00000
    140     -15.7166      2.00000
    141     -15.6601      2.00000
    142     -15.6301      2.00000
    143     -15.5953      2.00000
    144     -15.5205      2.00000
    145     -15.4982      2.00000
    146     -15.4773      2.00000
    147     -15.4553      2.00000
    148     -15.4244      2.00000
    149     -15.3956      2.00000
    150     -15.3739      2.00000
    151     -15.3636      2.00000
    152     -15.3596      2.00000
    153     -15.3450      2.00000
    154     -15.3287      2.00000
    155     -15.3173      2.00000
    156     -15.2969      2.00000
    157     -15.2837      2.00000
    158     -15.2547      2.00000
    159     -15.2460      2.00000
    160     -15.2268      2.00000
    161     -15.2053      2.00000
    162     -15.2047      2.00000
    163     -15.1848      2.00000
    164     -15.1826      2.00000
    165     -15.1769      2.00000
    166     -15.1607      2.00000
    167     -15.1441      2.00000
    168     -15.1336      2.00000
    169     -15.1225      2.00000
    170     -15.0955      2.00000
    171     -15.0821      2.00000
    172     -15.0731      2.00000
    173     -15.0565      2.00000
    174     -15.0500      2.00000
    175     -15.0446      2.00000
    176     -15.0220      2.00000
    177     -15.0139      2.00000
    178     -14.9920      2.00000
    179     -14.9787      2.00000
    180     -14.9656      2.00000
    181     -14.9395      2.00000
    182     -14.9246      2.00000
    183     -14.9211      2.00000
    184     -14.9000      2.00000
    185     -14.8950      2.00000
    186     -14.8764      2.00000
    187     -14.8626      2.00000
    188     -14.8488      2.00000
    189     -14.8346      2.00000
    190     -14.8031      2.00000
    191     -14.7827      2.00000
    192     -14.7668      2.00000
    193     -14.7441      2.00000
    194     -14.7097      2.00000
    195     -14.6093      2.00000
    196     -14.5380      2.00000
    197     -14.5236      2.00000
    198     -14.4670      2.00000
    199      -7.3767      2.00000
    200      -5.3967      2.00000
    201      -5.2804      2.00000
    202      -5.2003      2.00000
    203      -5.1117      2.00000
    204      -5.0563      2.00000
    205      -5.0112      2.00000
    206      -4.9884      2.00000
    207      -4.9592      2.00000
    208      -4.9200      2.00000
    209      -4.8906      2.00000
    210      -4.8126      2.00000
    211      -4.7968      2.00000
    212      -4.7595      2.00000
    213      -4.7077      2.00000
    214      -4.6840      2.00000
    215      -4.6654      2.00000
    216      -4.6131      2.00000
    217      -4.5455      2.00000
    218      -3.7588      2.00000
    219      -3.4117      2.00000
    220      -3.3927      2.00000
    221      -3.2729      2.00000
    222      -3.2027      2.00000
    223      -3.1294      2.00000
    224      -3.1176      2.00000
    225      -3.0896      2.00000
    226      -3.0673      2.00000
    227      -3.0568      2.00000
    228      -3.0103      2.00000
    229      -2.9824      2.00000
    230      -2.9692      2.00000
    231      -2.9600      2.00000
    232      -2.9292      2.00000
    233      -2.9150      2.00000
    234      -2.8903      2.00000
    235      -2.8562      2.00000
    236      -2.8038      2.00000
    237      -2.7937      2.00000
    238      -2.7774      2.00000
    239      -2.7652      2.00000
    240      -2.7538      2.00000
    241      -2.7440      2.00000
    242      -2.7350      2.00000
    243      -2.7087      2.00000
    244      -2.6996      2.00000
    245      -2.6827      2.00000
    246      -2.6658      2.00000
    247      -2.6473      2.00000
    248      -2.6420      2.00000
    249      -2.6268      2.00000
    250      -2.5962      2.00000
    251      -2.5926      2.00000
    252      -2.5767      2.00000
    253      -2.5541      2.00000
    254      -2.5327      2.00000
    255      -2.5188      2.00000
    256      -2.4995      2.00000
    257      -2.4903      2.00000
    258      -2.4670      2.00000
    259      -2.4465      2.00000
    260      -2.3954      2.00000
    261      -2.3853      2.00000
    262      -2.3756      2.00000
    263      -2.3521      2.00000
    264      -2.3368      2.00000
    265      -2.2844      2.00000
    266      -2.2724      2.00000
    267      -2.2370      2.00000
    268      -2.2288      2.00000
    269      -2.2098      2.00000
    270      -2.1780      2.00000
    271      -2.1491      2.00000
    272      -2.1240      2.00000
    273      -2.0995      2.00000
    274      -2.0800      2.00000
    275      -2.0590      2.00000
    276      -1.9790      2.00000
    277      -1.8754      2.00000
    278      -1.6616      2.00000
    279      -1.1993      2.00000
    280      -1.1509      2.00000
    281      -1.0644      2.00000
    282      -1.0416      2.00000
    283      -0.9744      2.00000
    284      -0.9651      2.00000
    285      -0.9340      2.00000
    286      -0.8608      2.00000
    287      -0.8324      2.00000
    288      -0.8144      2.00000
    289      -0.8004      2.00000
    290      -0.7755      2.00000
    291      -0.7486      2.00000
    292      -0.7326      2.00000
    293      -0.7195      2.00000
    294      -0.7046      2.00000
    295      -0.6916      2.00000
    296      -0.6680      2.00000
    297      -0.6553      2.00000
    298      -0.6356      2.00000
    299      -0.6141      2.00000
    300      -0.5993      2.00000
    301      -0.5981      2.00000
    302      -0.5652      2.00000
    303      -0.5468      2.00000
    304      -0.5359      2.00000
    305      -0.4931      2.00000
    306      -0.4921      2.00000
    307      -0.4711      2.00000
    308      -0.4545      2.00000
    309      -0.4302      2.00000
    310      -0.4185      2.00000
    311      -0.3974      2.00000
    312      -0.3735      2.00000
    313      -0.3641      2.00000
    314      -0.3535      2.00000
    315      -0.3409      2.00000
    316      -0.3354      2.00000
    317      -0.3090      2.00000
    318      -0.3011      2.00000
    319      -0.2934      2.00000
    320      -0.2864      2.00000
    321      -0.2632      2.00000
    322      -0.2368      2.00000
    323      -0.2296      2.00000
    324      -0.2232      2.00000
    325      -0.2116      2.00000
    326      -0.1909      2.00000
    327      -0.1765      2.00000
    328      -0.1487      2.00000
    329      -0.1409      2.00000
    330      -0.1261      2.00000
    331      -0.1188      2.00000
    332      -0.1072      2.00000
    333      -0.0682      2.00000
    334      -0.0615      2.00000
    335      -0.0417      2.00000
    336      -0.0025      2.00000
    337       0.0148      2.00000
    338       0.0161      2.00000
    339       0.0380      2.00000
    340       0.0512      2.00000
    341       0.0644      2.00000
    342       0.0906      2.00000
    343       0.0966      2.00000
    344       0.1270      2.00000
    345       0.1622      2.00000
    346       0.1755      2.00000
    347       0.2015      2.00000
    348       0.2195      2.00000
    349       0.2286      2.00000
    350       0.2449      2.00000
    351       0.2526      2.00000
    352       0.2815      2.00000
    353       0.3032      2.00000
    354       0.3292      2.00000
    355       0.3395      2.00000
    356       0.3731      2.00000
    357       0.4131      2.00000
    358       0.4203      2.00000
    359       0.4526      2.00000
    360       0.4666      2.00000
    361       0.4876      2.00000
    362       0.5226      2.00000
    363       0.5462      2.00000
    364       0.5666      2.00000
    365       0.6356      2.00000
    366       0.6747      2.00000
    367       0.6923      2.00000
    368       0.7122      2.00000
    369       0.7552      2.00000
    370       0.8103      2.00000
    371       0.8813      2.00000
    372       0.9234      2.00000
    373       0.9616      2.00000
    374       0.9915      2.00000
    375       1.0066      2.00000
    376       1.0449      2.00000
    377       1.0711      2.00000
    378       1.0926      2.00000
    379       1.1086      2.00000
    380       1.1174      2.00000
    381       1.1437      2.00000
    382       1.1574      2.00000
    383       1.1791      2.00000
    384       1.1920      2.00000
    385       1.2212      2.00000
    386       1.2267      2.00000
    387       1.2343      2.00000
    388       1.2531      2.00000
    389       1.2573      2.00000
    390       1.2705      2.00000
    391       1.2985      2.00000
    392       1.3115      2.00000
    393       1.3138      2.00000
    394       1.3213      2.00000
    395       1.3350      2.00000
    396       1.3545      2.00000
    397       1.3730      2.00000
    398       1.3923      2.00000
    399       1.4019      2.00000
    400       1.4147      2.00000
    401       1.4363      2.00000
    402       1.4470      2.00000
    403       1.4675      2.00000
    404       1.4742      2.00000
    405       1.4771      2.00000
    406       1.4924      2.00000
    407       1.5094      2.00000
    408       1.5272      2.00000
    409       1.5323      2.00000
    410       1.5436      2.00000
    411       1.5581      2.00000
    412       1.5727      2.00000
    413       1.5855      2.00000
    414       1.6024      2.00000
    415       1.6102      2.00000
    416       1.6232      2.00000
    417       1.6491      2.00000
    418       1.6765      2.00000
    419       1.6953      2.00000
    420       1.7104      2.00000
    421       1.7180      2.00000
    422       1.7331      2.00000
    423       1.7575      2.00000
    424       1.7714      2.00000
    425       1.7842      2.00000
    426       1.8021      2.00000
    427       1.8295      2.00000
    428       1.8784      2.00000
    429       1.9235      2.00000
    430       1.9521      2.00000
    431       1.9904      2.00000
    432       2.0331      2.00000
    433       7.0953      0.00000
    434       7.8752      0.00000
    435       7.9641      0.00000
    436       8.0528      0.00000
    437       8.1068      0.00000
    438       8.1869      0.00000
    439       8.2307      0.00000
    440       8.3082      0.00000
    441       8.3887      0.00000
    442       8.4616      0.00000
    443       8.4759      0.00000
    444       8.4943      0.00000
    445       8.5367      0.00000
    446       8.5678      0.00000
    447       8.6021      0.00000
    448       8.6091      0.00000
    449       8.6468      0.00000
    450       8.6862      0.00000
    451       8.7205      0.00000
    452       8.7338      0.00000
    453       8.7588      0.00000
    454       8.7939      0.00000
    455       8.8186      0.00000
    456       8.8262      0.00000
    457       8.8633      0.00000
    458       8.8806      0.00000
    459       8.8950      0.00000
    460       8.9112      0.00000
    461       8.9552      0.00000
    462       8.9718      0.00000
    463       9.0084      0.00000
    464       9.0131      0.00000
    465       9.0235      0.00000
    466       9.0301      0.00000
    467       9.0909      0.00000
    468       9.1011      0.00000
    469       9.1203      0.00000
    470       9.1326      0.00000
    471       9.1480      0.00000
    472       9.1659      0.00000
    473       9.1691      0.00000
    474       9.1963      0.00000
    475       9.2066      0.00000
    476       9.2259      0.00000
    477       9.2320      0.00000
    478       9.2528      0.00000
    479       9.2721      0.00000
    480       9.2832      0.00000
    481       9.2965      0.00000
    482       9.3115      0.00000
    483       9.3210      0.00000
    484       9.3403      0.00000
    485       9.3541      0.00000
    486       9.3610      0.00000
    487       9.3782      0.00000
    488       9.3911      0.00000
    489       9.4014      0.00000
    490       9.4133      0.00000
    491       9.4200      0.00000
    492       9.4467      0.00000
    493       9.4550      0.00000
    494       9.4601      0.00000
    495       9.4773      0.00000
    496       9.5120      0.00000
    497       9.5236      0.00000
    498       9.5344      0.00000
    499       9.5446      0.00000
    500       9.5578      0.00000
    501       9.5705      0.00000
    502       9.5830      0.00000
    503       9.6022      0.00000
    504       9.6073      0.00000
    505       9.6138      0.00000
    506       9.6305      0.00000
    507       9.6472      0.00000
    508       9.6635      0.00000
    509       9.6742      0.00000
    510       9.6850      0.00000
    511       9.7109      0.00000
    512       9.7216      0.00000
    513       9.7294      0.00000
    514       9.7566      0.00000
    515       9.7625      0.00000
    516       9.7641      0.00000
    517       9.7884      0.00000
    518       9.8109      0.00000
    519       9.8279      0.00000
    520       9.8326      0.00000
    521       9.8479      0.00000
    522       9.8904      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2401      2.00000
      2     -36.2386      2.00000
      3     -36.1997      2.00000
      4     -36.1966      2.00000
      5     -36.1662      2.00000
      6     -36.0910      2.00000
      7     -36.0908      2.00000
      8     -36.0850      2.00000
      9     -36.0024      2.00000
     10     -35.9233      2.00000
     11     -35.8417      2.00000
     12     -35.8388      2.00000
     13     -35.8345      2.00000
     14     -35.8160      2.00000
     15     -35.7730      2.00000
     16     -35.7341      2.00000
     17     -35.7042      2.00000
     18     -35.6875      2.00000
     19     -35.6856      2.00000
     20     -35.6818      2.00000
     21     -35.6506      2.00000
     22     -35.5875      2.00000
     23     -35.5839      2.00000
     24     -35.5661      2.00000
     25     -35.5094      2.00000
     26     -35.5060      2.00000
     27     -35.4986      2.00000
     28     -35.4567      2.00000
     29     -35.4507      2.00000
     30     -35.4424      2.00000
     31     -19.4075      2.00000
     32     -18.6495      2.00000
     33     -18.5376      2.00000
     34     -18.4545      2.00000
     35     -18.3767      2.00000
     36     -18.3476      2.00000
     37     -18.3212      2.00000
     38     -18.2471      2.00000
     39     -18.2197      2.00000
     40     -18.1881      2.00000
     41     -18.1409      2.00000
     42     -18.0950      2.00000
     43     -18.0611      2.00000
     44     -18.0384      2.00000
     45     -18.0120      2.00000
     46     -18.0061      2.00000
     47     -17.9805      2.00000
     48     -17.9271      2.00000
     49     -17.8583      2.00000
     50     -17.6172      2.00000
     51     -17.5939      2.00000
     52     -17.5317      2.00000
     53     -17.4635      2.00000
     54     -17.4484      2.00000
     55     -17.4307      2.00000
     56     -17.4141      2.00000
     57     -17.3785      2.00000
     58     -17.3608      2.00000
     59     -17.3369      2.00000
     60     -17.3130      2.00000
     61     -17.3059      2.00000
     62     -17.2975      2.00000
     63     -17.2770      2.00000
     64     -17.2538      2.00000
     65     -17.2356      2.00000
     66     -17.2237      2.00000
     67     -17.2137      2.00000
     68     -17.1988      2.00000
     69     -17.1806      2.00000
     70     -17.1755      2.00000
     71     -17.1549      2.00000
     72     -17.1412      2.00000
     73     -17.1189      2.00000
     74     -17.1121      2.00000
     75     -17.1042      2.00000
     76     -17.0991      2.00000
     77     -17.0835      2.00000
     78     -17.0653      2.00000
     79     -17.0591      2.00000
     80     -17.0530      2.00000
     81     -17.0464      2.00000
     82     -17.0275      2.00000
     83     -17.0169      2.00000
     84     -17.0103      2.00000
     85     -16.9998      2.00000
     86     -16.9933      2.00000
     87     -16.9780      2.00000
     88     -16.9741      2.00000
     89     -16.9608      2.00000
     90     -16.9551      2.00000
     91     -16.9367      2.00000
     92     -16.9295      2.00000
     93     -16.9070      2.00000
     94     -16.8993      2.00000
     95     -16.8846      2.00000
     96     -16.8781      2.00000
     97     -16.8677      2.00000
     98     -16.8596      2.00000
     99     -16.8523      2.00000
    100     -16.8400      2.00000
    101     -16.8320      2.00000
    102     -16.8174      2.00000
    103     -16.8112      2.00000
    104     -16.8006      2.00000
    105     -16.7979      2.00000
    106     -16.7866      2.00000
    107     -16.7763      2.00000
    108     -16.7710      2.00000
    109     -16.7627      2.00000
    110     -16.7524      2.00000
    111     -16.7445      2.00000
    112     -16.7411      2.00000
    113     -16.7193      2.00000
    114     -16.7135      2.00000
    115     -16.7099      2.00000
    116     -16.7055      2.00000
    117     -16.6941      2.00000
    118     -16.6799      2.00000
    119     -16.6650      2.00000
    120     -16.6391      2.00000
    121     -16.6322      2.00000
    122     -16.6281      2.00000
    123     -16.6118      2.00000
    124     -16.5999      2.00000
    125     -16.5905      2.00000
    126     -16.5878      2.00000
    127     -16.5839      2.00000
    128     -16.5670      2.00000
    129     -16.5546      2.00000
    130     -16.5507      2.00000
    131     -16.5369      2.00000
    132     -16.5078      2.00000
    133     -16.4854      2.00000
    134     -16.4664      2.00000
    135     -16.4439      2.00000
    136     -16.4128      2.00000
    137     -16.4013      2.00000
    138     -16.3803      2.00000
    139     -16.3516      2.00000
    140     -15.6981      2.00000
    141     -15.6684      2.00000
    142     -15.6164      2.00000
    143     -15.5978      2.00000
    144     -15.5239      2.00000
    145     -15.4998      2.00000
    146     -15.4847      2.00000
    147     -15.4503      2.00000
    148     -15.4273      2.00000
    149     -15.4008      2.00000
    150     -15.3828      2.00000
    151     -15.3683      2.00000
    152     -15.3564      2.00000
    153     -15.3448      2.00000
    154     -15.3347      2.00000
    155     -15.3144      2.00000
    156     -15.3001      2.00000
    157     -15.2799      2.00000
    158     -15.2560      2.00000
    159     -15.2509      2.00000
    160     -15.2161      2.00000
    161     -15.2103      2.00000
    162     -15.1956      2.00000
    163     -15.1884      2.00000
    164     -15.1856      2.00000
    165     -15.1727      2.00000
    166     -15.1507      2.00000
    167     -15.1471      2.00000
    168     -15.1384      2.00000
    169     -15.1162      2.00000
    170     -15.1005      2.00000
    171     -15.0955      2.00000
    172     -15.0704      2.00000
    173     -15.0566      2.00000
    174     -15.0503      2.00000
    175     -15.0421      2.00000
    176     -15.0148      2.00000
    177     -15.0050      2.00000
    178     -14.9927      2.00000
    179     -14.9800      2.00000
    180     -14.9605      2.00000
    181     -14.9452      2.00000
    182     -14.9289      2.00000
    183     -14.9173      2.00000
    184     -14.9027      2.00000
    185     -14.8995      2.00000
    186     -14.8746      2.00000
    187     -14.8616      2.00000
    188     -14.8474      2.00000
    189     -14.8398      2.00000
    190     -14.7986      2.00000
    191     -14.7788      2.00000
    192     -14.7714      2.00000
    193     -14.7438      2.00000
    194     -14.7098      2.00000
    195     -14.6096      2.00000
    196     -14.5391      2.00000
    197     -14.5233      2.00000
    198     -14.4670      2.00000
    199      -7.3765      2.00000
    200      -5.3738      2.00000
    201      -5.2762      2.00000
    202      -5.2359      2.00000
    203      -5.1159      2.00000
    204      -5.0515      2.00000
    205      -5.0180      2.00000
    206      -4.9851      2.00000
    207      -4.9419      2.00000
    208      -4.9274      2.00000
    209      -4.8940      2.00000
    210      -4.8069      2.00000
    211      -4.7988      2.00000
    212      -4.7565      2.00000
    213      -4.7054      2.00000
    214      -4.6831      2.00000
    215      -4.6677      2.00000
    216      -4.6158      2.00000
    217      -4.5457      2.00000
    218      -3.6863      2.00000
    219      -3.4919      2.00000
    220      -3.3728      2.00000
    221      -3.2612      2.00000
    222      -3.2313      2.00000
    223      -3.1333      2.00000
    224      -3.1163      2.00000
    225      -3.0972      2.00000
    226      -3.0582      2.00000
    227      -3.0487      2.00000
    228      -3.0069      2.00000
    229      -2.9894      2.00000
    230      -2.9710      2.00000
    231      -2.9662      2.00000
    232      -2.9579      2.00000
    233      -2.9091      2.00000
    234      -2.8876      2.00000
    235      -2.8739      2.00000
    236      -2.8097      2.00000
    237      -2.7894      2.00000
    238      -2.7842      2.00000
    239      -2.7487      2.00000
    240      -2.7382      2.00000
    241      -2.7345      2.00000
    242      -2.7208      2.00000
    243      -2.7101      2.00000
    244      -2.6964      2.00000
    245      -2.6902      2.00000
    246      -2.6779      2.00000
    247      -2.6586      2.00000
    248      -2.6388      2.00000
    249      -2.6215      2.00000
    250      -2.6155      2.00000
    251      -2.5963      2.00000
    252      -2.5650      2.00000
    253      -2.5498      2.00000
    254      -2.5374      2.00000
    255      -2.5200      2.00000
    256      -2.4969      2.00000
    257      -2.4847      2.00000
    258      -2.4655      2.00000
    259      -2.4468      2.00000
    260      -2.4008      2.00000
    261      -2.3896      2.00000
    262      -2.3799      2.00000
    263      -2.3449      2.00000
    264      -2.3348      2.00000
    265      -2.2970      2.00000
    266      -2.2741      2.00000
    267      -2.2314      2.00000
    268      -2.2232      2.00000
    269      -2.1951      2.00000
    270      -2.1821      2.00000
    271      -2.1485      2.00000
    272      -2.1293      2.00000
    273      -2.1020      2.00000
    274      -2.0675      2.00000
    275      -2.0491      2.00000
    276      -1.9797      2.00000
    277      -1.8654      2.00000
    278      -1.6611      2.00000
    279      -1.2020      2.00000
    280      -1.1444      2.00000
    281      -1.0678      2.00000
    282      -1.0431      2.00000
    283      -0.9789      2.00000
    284      -0.9392      2.00000
    285      -0.9362      2.00000
    286      -0.8833      2.00000
    287      -0.8457      2.00000
    288      -0.8146      2.00000
    289      -0.7989      2.00000
    290      -0.7757      2.00000
    291      -0.7463      2.00000
    292      -0.7277      2.00000
    293      -0.7172      2.00000
    294      -0.6976      2.00000
    295      -0.6815      2.00000
    296      -0.6584      2.00000
    297      -0.6451      2.00000
    298      -0.6380      2.00000
    299      -0.6224      2.00000
    300      -0.6102      2.00000
    301      -0.5853      2.00000
    302      -0.5593      2.00000
    303      -0.5395      2.00000
    304      -0.5359      2.00000
    305      -0.5244      2.00000
    306      -0.4837      2.00000
    307      -0.4716      2.00000
    308      -0.4604      2.00000
    309      -0.4376      2.00000
    310      -0.4333      2.00000
    311      -0.4020      2.00000
    312      -0.3910      2.00000
    313      -0.3642      2.00000
    314      -0.3509      2.00000
    315      -0.3412      2.00000
    316      -0.3205      2.00000
    317      -0.3148      2.00000
    318      -0.3040      2.00000
    319      -0.2889      2.00000
    320      -0.2694      2.00000
    321      -0.2669      2.00000
    322      -0.2330      2.00000
    323      -0.2272      2.00000
    324      -0.2219      2.00000
    325      -0.2091      2.00000
    326      -0.2014      2.00000
    327      -0.1748      2.00000
    328      -0.1578      2.00000
    329      -0.1379      2.00000
    330      -0.1267      2.00000
    331      -0.1144      2.00000
    332      -0.0942      2.00000
    333      -0.0677      2.00000
    334      -0.0533      2.00000
    335      -0.0237      2.00000
    336      -0.0097      2.00000
    337      -0.0001      2.00000
    338       0.0122      2.00000
    339       0.0318      2.00000
    340       0.0535      2.00000
    341       0.0628      2.00000
    342       0.0793      2.00000
    343       0.1025      2.00000
    344       0.1337      2.00000
    345       0.1712      2.00000
    346       0.1742      2.00000
    347       0.1869      2.00000
    348       0.2158      2.00000
    349       0.2258      2.00000
    350       0.2504      2.00000
    351       0.2524      2.00000
    352       0.2825      2.00000
    353       0.3044      2.00000
    354       0.3247      2.00000
    355       0.3384      2.00000
    356       0.3785      2.00000
    357       0.4059      2.00000
    358       0.4199      2.00000
    359       0.4460      2.00000
    360       0.4727      2.00000
    361       0.4835      2.00000
    362       0.5145      2.00000
    363       0.5475      2.00000
    364       0.5672      2.00000
    365       0.6336      2.00000
    366       0.6717      2.00000
    367       0.6902      2.00000
    368       0.7165      2.00000
    369       0.7546      2.00000
    370       0.8097      2.00000
    371       0.8948      2.00000
    372       0.9314      2.00000
    373       0.9677      2.00000
    374       0.9977      2.00000
    375       1.0259      2.00000
    376       1.0676      2.00000
    377       1.0709      2.00000
    378       1.0789      2.00000
    379       1.1037      2.00000
    380       1.1152      2.00000
    381       1.1319      2.00000
    382       1.1467      2.00000
    383       1.1769      2.00000
    384       1.2059      2.00000
    385       1.2130      2.00000
    386       1.2230      2.00000
    387       1.2296      2.00000
    388       1.2447      2.00000
    389       1.2622      2.00000
    390       1.2675      2.00000
    391       1.2845      2.00000
    392       1.3003      2.00000
    393       1.3173      2.00000
    394       1.3352      2.00000
    395       1.3502      2.00000
    396       1.3550      2.00000
    397       1.3787      2.00000
    398       1.4021      2.00000
    399       1.4053      2.00000
    400       1.4146      2.00000
    401       1.4372      2.00000
    402       1.4482      2.00000
    403       1.4494      2.00000
    404       1.4695      2.00000
    405       1.4814      2.00000
    406       1.4940      2.00000
    407       1.5045      2.00000
    408       1.5116      2.00000
    409       1.5186      2.00000
    410       1.5482      2.00000
    411       1.5568      2.00000
    412       1.5755      2.00000
    413       1.6021      2.00000
    414       1.6035      2.00000
    415       1.6197      2.00000
    416       1.6242      2.00000
    417       1.6604      2.00000
    418       1.6771      2.00000
    419       1.6835      2.00000
    420       1.7110      2.00000
    421       1.7248      2.00000
    422       1.7275      2.00000
    423       1.7499      2.00000
    424       1.7744      2.00000
    425       1.7921      2.00000
    426       1.8031      2.00000
    427       1.8269      2.00000
    428       1.8773      2.00000
    429       1.9235      2.00000
    430       1.9524      2.00000
    431       1.9901      2.00000
    432       2.0320      2.00000
    433       7.0935      0.00000
    434       7.8329      0.00000
    435       7.9533      0.00000
    436       8.0614      0.00000
    437       8.1132      0.00000
    438       8.2028      0.00000
    439       8.2405      0.00000
    440       8.3023      0.00000
    441       8.4028      0.00000
    442       8.4418      0.00000
    443       8.4753      0.00000
    444       8.4837      0.00000
    445       8.5341      0.00000
    446       8.5755      0.00000
    447       8.6230      0.00000
    448       8.6336      0.00000
    449       8.6600      0.00000
    450       8.6923      0.00000
    451       8.7257      0.00000
    452       8.7538      0.00000
    453       8.7728      0.00000
    454       8.7856      0.00000
    455       8.8109      0.00000
    456       8.8307      0.00000
    457       8.8736      0.00000
    458       8.8840      0.00000
    459       8.9093      0.00000
    460       8.9281      0.00000
    461       8.9431      0.00000
    462       8.9532      0.00000
    463       8.9963      0.00000
    464       9.0136      0.00000
    465       9.0272      0.00000
    466       9.0326      0.00000
    467       9.0653      0.00000
    468       9.1023      0.00000
    469       9.1111      0.00000
    470       9.1334      0.00000
    471       9.1526      0.00000
    472       9.1623      0.00000
    473       9.1707      0.00000
    474       9.1879      0.00000
    475       9.2020      0.00000
    476       9.2219      0.00000
    477       9.2277      0.00000
    478       9.2381      0.00000
    479       9.2707      0.00000
    480       9.2814      0.00000
    481       9.2940      0.00000
    482       9.3021      0.00000
    483       9.3187      0.00000
    484       9.3373      0.00000
    485       9.3534      0.00000
    486       9.3649      0.00000
    487       9.3693      0.00000
    488       9.3807      0.00000
    489       9.4073      0.00000
    490       9.4241      0.00000
    491       9.4309      0.00000
    492       9.4479      0.00000
    493       9.4549      0.00000
    494       9.4783      0.00000
    495       9.4954      0.00000
    496       9.5127      0.00000
    497       9.5165      0.00000
    498       9.5369      0.00000
    499       9.5445      0.00000
    500       9.5561      0.00000
    501       9.5696      0.00000
    502       9.5804      0.00000
    503       9.5962      0.00000
    504       9.6015      0.00000
    505       9.6143      0.00000
    506       9.6265      0.00000
    507       9.6489      0.00000
    508       9.6628      0.00000
    509       9.6688      0.00000
    510       9.6823      0.00000
    511       9.6975      0.00000
    512       9.7149      0.00000
    513       9.7290      0.00000
    514       9.7399      0.00000
    515       9.7489      0.00000
    516       9.7659      0.00000
    517       9.8114      0.00000
    518       9.8173      0.00000
    519       9.8291      0.00000
    520       9.8523      0.00000
    521       9.8634      0.00000
    522       9.8792      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2402      2.00000
      2     -36.2385      2.00000
      3     -36.1997      2.00000
      4     -36.1966      2.00000
      5     -36.1662      2.00000
      6     -36.0910      2.00000
      7     -36.0908      2.00000
      8     -36.0850      2.00000
      9     -36.0024      2.00000
     10     -35.9233      2.00000
     11     -35.8417      2.00000
     12     -35.8388      2.00000
     13     -35.8345      2.00000
     14     -35.8160      2.00000
     15     -35.7730      2.00000
     16     -35.7341      2.00000
     17     -35.7042      2.00000
     18     -35.6875      2.00000
     19     -35.6856      2.00000
     20     -35.6818      2.00000
     21     -35.6506      2.00000
     22     -35.5875      2.00000
     23     -35.5839      2.00000
     24     -35.5661      2.00000
     25     -35.5094      2.00000
     26     -35.5060      2.00000
     27     -35.4986      2.00000
     28     -35.4567      2.00000
     29     -35.4507      2.00000
     30     -35.4424      2.00000
     31     -19.4064      2.00000
     32     -18.6441      2.00000
     33     -18.5420      2.00000
     34     -18.4571      2.00000
     35     -18.3980      2.00000
     36     -18.3288      2.00000
     37     -18.3012      2.00000
     38     -18.2607      2.00000
     39     -18.2233      2.00000
     40     -18.1911      2.00000
     41     -18.1452      2.00000
     42     -18.0940      2.00000
     43     -18.0475      2.00000
     44     -18.0416      2.00000
     45     -18.0166      2.00000
     46     -18.0134      2.00000
     47     -17.9834      2.00000
     48     -17.9225      2.00000
     49     -17.8588      2.00000
     50     -17.6321      2.00000
     51     -17.5900      2.00000
     52     -17.4760      2.00000
     53     -17.4702      2.00000
     54     -17.4528      2.00000
     55     -17.4346      2.00000
     56     -17.4178      2.00000
     57     -17.3795      2.00000
     58     -17.3621      2.00000
     59     -17.3432      2.00000
     60     -17.3346      2.00000
     61     -17.3169      2.00000
     62     -17.2907      2.00000
     63     -17.2677      2.00000
     64     -17.2492      2.00000
     65     -17.2385      2.00000
     66     -17.2259      2.00000
     67     -17.2102      2.00000
     68     -17.1948      2.00000
     69     -17.1853      2.00000
     70     -17.1629      2.00000
     71     -17.1577      2.00000
     72     -17.1500      2.00000
     73     -17.1390      2.00000
     74     -17.1153      2.00000
     75     -17.1036      2.00000
     76     -17.0885      2.00000
     77     -17.0771      2.00000
     78     -17.0655      2.00000
     79     -17.0610      2.00000
     80     -17.0504      2.00000
     81     -17.0385      2.00000
     82     -17.0278      2.00000
     83     -17.0219      2.00000
     84     -16.9991      2.00000
     85     -16.9893      2.00000
     86     -16.9856      2.00000
     87     -16.9775      2.00000
     88     -16.9669      2.00000
     89     -16.9581      2.00000
     90     -16.9443      2.00000
     91     -16.9416      2.00000
     92     -16.9284      2.00000
     93     -16.9241      2.00000
     94     -16.9195      2.00000
     95     -16.8877      2.00000
     96     -16.8832      2.00000
     97     -16.8698      2.00000
     98     -16.8603      2.00000
     99     -16.8492      2.00000
    100     -16.8436      2.00000
    101     -16.8355      2.00000
    102     -16.8289      2.00000
    103     -16.8050      2.00000
    104     -16.7992      2.00000
    105     -16.7917      2.00000
    106     -16.7819      2.00000
    107     -16.7725      2.00000
    108     -16.7695      2.00000
    109     -16.7610      2.00000
    110     -16.7524      2.00000
    111     -16.7454      2.00000
    112     -16.7363      2.00000
    113     -16.7226      2.00000
    114     -16.7148      2.00000
    115     -16.7081      2.00000
    116     -16.7061      2.00000
    117     -16.6897      2.00000
    118     -16.6769      2.00000
    119     -16.6694      2.00000
    120     -16.6419      2.00000
    121     -16.6321      2.00000
    122     -16.6287      2.00000
    123     -16.6114      2.00000
    124     -16.6038      2.00000
    125     -16.5934      2.00000
    126     -16.5870      2.00000
    127     -16.5819      2.00000
    128     -16.5689      2.00000
    129     -16.5548      2.00000
    130     -16.5504      2.00000
    131     -16.5374      2.00000
    132     -16.5108      2.00000
    133     -16.4839      2.00000
    134     -16.4620      2.00000
    135     -16.4428      2.00000
    136     -16.4135      2.00000
    137     -16.4026      2.00000
    138     -16.3778      2.00000
    139     -16.3534      2.00000
    140     -15.7185      2.00000
    141     -15.6606      2.00000
    142     -15.6135      2.00000
    143     -15.5769      2.00000
    144     -15.5279      2.00000
    145     -15.4876      2.00000
    146     -15.4796      2.00000
    147     -15.4571      2.00000
    148     -15.4450      2.00000
    149     -15.4016      2.00000
    150     -15.3897      2.00000
    151     -15.3731      2.00000
    152     -15.3402      2.00000
    153     -15.3365      2.00000
    154     -15.3237      2.00000
    155     -15.3129      2.00000
    156     -15.3106      2.00000
    157     -15.2826      2.00000
    158     -15.2541      2.00000
    159     -15.2465      2.00000
    160     -15.2233      2.00000
    161     -15.2163      2.00000
    162     -15.2026      2.00000
    163     -15.1892      2.00000
    164     -15.1780      2.00000
    165     -15.1729      2.00000
    166     -15.1587      2.00000
    167     -15.1450      2.00000
    168     -15.1356      2.00000
    169     -15.1107      2.00000
    170     -15.0950      2.00000
    171     -15.0900      2.00000
    172     -15.0809      2.00000
    173     -15.0562      2.00000
    174     -15.0502      2.00000
    175     -15.0476      2.00000
    176     -15.0141      2.00000
    177     -15.0083      2.00000
    178     -14.9961      2.00000
    179     -14.9782      2.00000
    180     -14.9607      2.00000
    181     -14.9425      2.00000
    182     -14.9284      2.00000
    183     -14.9163      2.00000
    184     -14.8985      2.00000
    185     -14.8943      2.00000
    186     -14.8804      2.00000
    187     -14.8610      2.00000
    188     -14.8472      2.00000
    189     -14.8365      2.00000
    190     -14.8038      2.00000
    191     -14.7800      2.00000
    192     -14.7687      2.00000
    193     -14.7445      2.00000
    194     -14.7102      2.00000
    195     -14.6085      2.00000
    196     -14.5449      2.00000
    197     -14.5233      2.00000
    198     -14.4672      2.00000
    199      -7.3765      2.00000
    200      -5.3852      2.00000
    201      -5.2924      2.00000
    202      -5.1960      2.00000
    203      -5.1152      2.00000
    204      -5.0538      2.00000
    205      -5.0007      2.00000
    206      -4.9979      2.00000
    207      -4.9513      2.00000
    208      -4.9262      2.00000
    209      -4.8914      2.00000
    210      -4.8081      2.00000
    211      -4.7928      2.00000
    212      -4.7641      2.00000
    213      -4.7085      2.00000
    214      -4.6855      2.00000
    215      -4.6651      2.00000
    216      -4.6112      2.00000
    217      -4.5459      2.00000
    218      -3.6672      2.00000
    219      -3.4989      2.00000
    220      -3.3676      2.00000
    221      -3.2587      2.00000
    222      -3.2174      2.00000
    223      -3.1293      2.00000
    224      -3.1244      2.00000
    225      -3.0786      2.00000
    226      -3.0557      2.00000
    227      -3.0390      2.00000
    228      -3.0074      2.00000
    229      -2.9744      2.00000
    230      -2.9689      2.00000
    231      -2.9589      2.00000
    232      -2.9398      2.00000
    233      -2.9367      2.00000
    234      -2.8859      2.00000
    235      -2.8599      2.00000
    236      -2.8455      2.00000
    237      -2.8019      2.00000
    238      -2.7900      2.00000
    239      -2.7617      2.00000
    240      -2.7483      2.00000
    241      -2.7357      2.00000
    242      -2.7268      2.00000
    243      -2.7219      2.00000
    244      -2.7129      2.00000
    245      -2.6797      2.00000
    246      -2.6686      2.00000
    247      -2.6541      2.00000
    248      -2.6326      2.00000
    249      -2.6258      2.00000
    250      -2.6089      2.00000
    251      -2.5947      2.00000
    252      -2.5700      2.00000
    253      -2.5466      2.00000
    254      -2.5447      2.00000
    255      -2.5214      2.00000
    256      -2.5035      2.00000
    257      -2.4839      2.00000
    258      -2.4459      2.00000
    259      -2.4375      2.00000
    260      -2.4035      2.00000
    261      -2.3933      2.00000
    262      -2.3863      2.00000
    263      -2.3536      2.00000
    264      -2.3335      2.00000
    265      -2.2930      2.00000
    266      -2.2740      2.00000
    267      -2.2436      2.00000
    268      -2.2306      2.00000
    269      -2.2123      2.00000
    270      -2.1792      2.00000
    271      -2.1476      2.00000
    272      -2.1300      2.00000
    273      -2.0989      2.00000
    274      -2.0920      2.00000
    275      -2.0499      2.00000
    276      -1.9826      2.00000
    277      -1.8762      2.00000
    278      -1.6624      2.00000
    279      -1.2152      2.00000
    280      -1.1260      2.00000
    281      -1.0411      2.00000
    282      -1.0370      2.00000
    283      -0.9877      2.00000
    284      -0.9595      2.00000
    285      -0.9345      2.00000
    286      -0.8698      2.00000
    287      -0.8386      2.00000
    288      -0.8117      2.00000
    289      -0.7850      2.00000
    290      -0.7779      2.00000
    291      -0.7595      2.00000
    292      -0.7223      2.00000
    293      -0.7146      2.00000
    294      -0.7046      2.00000
    295      -0.6984      2.00000
    296      -0.6794      2.00000
    297      -0.6597      2.00000
    298      -0.6233      2.00000
    299      -0.6203      2.00000
    300      -0.6146      2.00000
    301      -0.5995      2.00000
    302      -0.5655      2.00000
    303      -0.5481      2.00000
    304      -0.5291      2.00000
    305      -0.5108      2.00000
    306      -0.4915      2.00000
    307      -0.4608      2.00000
    308      -0.4485      2.00000
    309      -0.4334      2.00000
    310      -0.4243      2.00000
    311      -0.3879      2.00000
    312      -0.3760      2.00000
    313      -0.3629      2.00000
    314      -0.3477      2.00000
    315      -0.3454      2.00000
    316      -0.3141      2.00000
    317      -0.3070      2.00000
    318      -0.3024      2.00000
    319      -0.2892      2.00000
    320      -0.2806      2.00000
    321      -0.2666      2.00000
    322      -0.2372      2.00000
    323      -0.2284      2.00000
    324      -0.2142      2.00000
    325      -0.2064      2.00000
    326      -0.1895      2.00000
    327      -0.1799      2.00000
    328      -0.1556      2.00000
    329      -0.1376      2.00000
    330      -0.1319      2.00000
    331      -0.1163      2.00000
    332      -0.1064      2.00000
    333      -0.0893      2.00000
    334      -0.0626      2.00000
    335      -0.0306      2.00000
    336      -0.0076      2.00000
    337       0.0045      2.00000
    338       0.0178      2.00000
    339       0.0528      2.00000
    340       0.0590      2.00000
    341       0.0686      2.00000
    342       0.0888      2.00000
    343       0.1041      2.00000
    344       0.1290      2.00000
    345       0.1553      2.00000
    346       0.1838      2.00000
    347       0.2103      2.00000
    348       0.2132      2.00000
    349       0.2213      2.00000
    350       0.2457      2.00000
    351       0.2579      2.00000
    352       0.2825      2.00000
    353       0.2999      2.00000
    354       0.3337      2.00000
    355       0.3396      2.00000
    356       0.3790      2.00000
    357       0.4086      2.00000
    358       0.4131      2.00000
    359       0.4425      2.00000
    360       0.4717      2.00000
    361       0.4912      2.00000
    362       0.5218      2.00000
    363       0.5425      2.00000
    364       0.5639      2.00000
    365       0.6351      2.00000
    366       0.6707      2.00000
    367       0.6944      2.00000
    368       0.7160      2.00000
    369       0.7305      2.00000
    370       0.8734      2.00000
    371       0.8964      2.00000
    372       0.9186      2.00000
    373       0.9647      2.00000
    374       1.0089      2.00000
    375       1.0186      2.00000
    376       1.0358      2.00000
    377       1.0727      2.00000
    378       1.0768      2.00000
    379       1.0937      2.00000
    380       1.1178      2.00000
    381       1.1415      2.00000
    382       1.1584      2.00000
    383       1.1863      2.00000
    384       1.1993      2.00000
    385       1.2115      2.00000
    386       1.2218      2.00000
    387       1.2291      2.00000
    388       1.2419      2.00000
    389       1.2653      2.00000
    390       1.2755      2.00000
    391       1.2853      2.00000
    392       1.3126      2.00000
    393       1.3149      2.00000
    394       1.3290      2.00000
    395       1.3564      2.00000
    396       1.3707      2.00000
    397       1.3935      2.00000
    398       1.4005      2.00000
    399       1.4061      2.00000
    400       1.4085      2.00000
    401       1.4198      2.00000
    402       1.4364      2.00000
    403       1.4469      2.00000
    404       1.4578      2.00000
    405       1.4776      2.00000
    406       1.4838      2.00000
    407       1.4909      2.00000
    408       1.5128      2.00000
    409       1.5251      2.00000
    410       1.5537      2.00000
    411       1.5657      2.00000
    412       1.5728      2.00000
    413       1.5938      2.00000
    414       1.6037      2.00000
    415       1.6118      2.00000
    416       1.6172      2.00000
    417       1.6546      2.00000
    418       1.6784      2.00000
    419       1.6883      2.00000
    420       1.7102      2.00000
    421       1.7217      2.00000
    422       1.7285      2.00000
    423       1.7551      2.00000
    424       1.7713      2.00000
    425       1.7957      2.00000
    426       1.8019      2.00000
    427       1.8286      2.00000
    428       1.8784      2.00000
    429       1.9239      2.00000
    430       1.9549      2.00000
    431       1.9890      2.00000
    432       2.0315      2.00000
    433       7.0478      0.00000
    434       7.8766      0.00000
    435       7.9471      0.00000
    436       8.0479      0.00000
    437       8.0991      0.00000
    438       8.1690      0.00000
    439       8.2637      0.00000
    440       8.3411      0.00000
    441       8.4014      0.00000
    442       8.4771      0.00000
    443       8.4941      0.00000
    444       8.5065      0.00000
    445       8.5407      0.00000
    446       8.5696      0.00000
    447       8.6010      0.00000
    448       8.6241      0.00000
    449       8.6457      0.00000
    450       8.6647      0.00000
    451       8.6824      0.00000
    452       8.7297      0.00000
    453       8.7555      0.00000
    454       8.7962      0.00000
    455       8.8265      0.00000
    456       8.8382      0.00000
    457       8.8628      0.00000
    458       8.8797      0.00000
    459       8.9022      0.00000
    460       8.9321      0.00000
    461       8.9578      0.00000
    462       8.9785      0.00000
    463       9.0000      0.00000
    464       9.0069      0.00000
    465       9.0222      0.00000
    466       9.0433      0.00000
    467       9.0719      0.00000
    468       9.1035      0.00000
    469       9.1131      0.00000
    470       9.1230      0.00000
    471       9.1464      0.00000
    472       9.1613      0.00000
    473       9.1678      0.00000
    474       9.1996      0.00000
    475       9.2070      0.00000
    476       9.2212      0.00000
    477       9.2328      0.00000
    478       9.2468      0.00000
    479       9.2586      0.00000
    480       9.2719      0.00000
    481       9.2856      0.00000
    482       9.2931      0.00000
    483       9.3213      0.00000
    484       9.3331      0.00000
    485       9.3490      0.00000
    486       9.3602      0.00000
    487       9.3691      0.00000
    488       9.3848      0.00000
    489       9.3974      0.00000
    490       9.4194      0.00000
    491       9.4275      0.00000
    492       9.4415      0.00000
    493       9.4684      0.00000
    494       9.4774      0.00000
    495       9.4919      0.00000
    496       9.5022      0.00000
    497       9.5177      0.00000
    498       9.5419      0.00000
    499       9.5466      0.00000
    500       9.5642      0.00000
    501       9.5752      0.00000
    502       9.5848      0.00000
    503       9.5987      0.00000
    504       9.6122      0.00000
    505       9.6158      0.00000
    506       9.6294      0.00000
    507       9.6501      0.00000
    508       9.6618      0.00000
    509       9.6840      0.00000
    510       9.6993      0.00000
    511       9.7143      0.00000
    512       9.7189      0.00000
    513       9.7246      0.00000
    514       9.7530      0.00000
    515       9.7568      0.00000
    516       9.7793      0.00000
    517       9.7928      0.00000
    518       9.8168      0.00000
    519       9.8335      0.00000
    520       9.8524      0.00000
    521       9.8571      0.00000
    522       9.8716      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16914.37233-16800.32599-15835.20649    42.73428   -14.11355   -42.45697
  Hartree  5576.86778  5621.24656  6108.77208    16.00855     3.22431   -18.07783
  E(xc)   -4053.66356 -4053.14194 -4048.85396     0.18550    -0.20702    -0.08890
  Local   -1938.34952 -2074.97559 -3479.60529   -47.33821    -0.36146    54.35377
  n-local -2183.69834 -2182.71404 -2199.67089     1.49831     0.72006    -0.52424
  augment  1164.22186  1162.68759  1165.77679    -0.94858     0.62764     0.49640
  Kinetic 15136.61470 15112.12013 15074.49039   -16.25591     9.45924     5.88198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.47594   -51.19980   -50.39389    -4.11606    -0.65078    -0.41579
  in kB     -47.40331   -50.06690   -49.27883    -4.02499    -0.63638    -0.40659
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.394E+01 0.966E+02   -.113E+03 0.556E+01 -.123E+03   0.178E+02 -.950E+01 0.266E+02   0.886E-04 -.439E-04 0.142E-03
   0.104E+03 -.918E+00 0.108E+03   -.125E+03 0.838E+01 -.135E+03   0.205E+02 -.747E+01 0.264E+02   -.400E-03 -.107E-03 -.183E-03
   0.106E+03 0.118E+01 0.905E+02   -.123E+03 0.867E+01 -.116E+03   0.176E+02 -.987E+01 0.254E+02   0.532E-03 -.932E-04 -.446E-04
   -.902E+02 -.107E+00 -.984E+02   0.106E+03 -.113E+02 0.125E+03   -.162E+02 0.113E+02 -.267E+02   0.294E-03 -.120E-04 0.644E-03
   -.106E+03 -.569E+01 -.103E+03   0.125E+03 -.348E+01 0.131E+03   -.187E+02 0.918E+01 -.274E+02   -.701E-03 -.125E-03 -.144E-02
   -.886E+02 -.207E+01 -.105E+03   0.105E+03 -.853E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.166E-05 -.100E-03 0.517E-03
   -.501E+02 0.791E+02 0.966E+02   0.510E+02 -.990E+02 -.123E+03   -.908E+00 0.199E+02 0.266E+02   -.501E-04 0.840E-04 0.159E-03
   -.603E+02 0.851E+02 0.107E+03   0.645E+02 -.106E+03 -.134E+03   -.413E+01 0.210E+02 0.268E+02   0.144E-03 -.422E-03 -.165E-03
   -.561E+02 0.899E+02 0.861E+02   0.567E+02 -.110E+03 -.111E+03   -.604E+00 0.203E+02 0.250E+02   -.171E-03 0.410E-03 -.863E-04
   0.456E+02 -.738E+02 -.917E+02   -.440E+02 0.933E+02 0.118E+03   -.164E+01 -.195E+02 -.265E+02   -.110E-03 0.143E-03 0.616E-03
   0.656E+02 -.843E+02 -.103E+03   -.679E+02 0.105E+03 0.131E+03   0.228E+01 -.204E+02 -.274E+02   0.356E-03 -.600E-03 -.152E-02
   0.451E+02 -.757E+02 -.104E+03   -.444E+02 0.954E+02 0.132E+03   -.728E+00 -.197E+02 -.274E+02   0.513E-04 0.103E-04 0.543E-03
   -.421E+02 -.821E+02 0.970E+02   0.589E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   -.359E-04 -.406E-04 0.121E-03
   -.448E+02 -.859E+02 0.105E+03   0.626E+02 0.963E+02 -.132E+03   -.177E+02 -.105E+02 0.273E+02   0.211E-03 0.540E-03 -.235E-03
   -.466E+02 -.891E+02 0.956E+02   0.637E+02 0.991E+02 -.121E+03   -.171E+02 -.100E+02 0.258E+02   -.290E-03 -.324E-03 -.150E-03
   0.398E+02 0.753E+02 -.105E+03   -.568E+02 -.827E+02 0.132E+03   0.170E+02 0.732E+01 -.275E+02   -.168E-03 -.811E-04 0.504E-03
   0.471E+02 0.870E+02 -.959E+02   -.644E+02 -.968E+02 0.123E+03   0.173E+02 0.972E+01 -.274E+02   0.161E-03 0.638E-03 -.146E-02
   0.413E+02 0.770E+02 -.106E+03   -.587E+02 -.860E+02 0.134E+03   0.173E+02 0.902E+01 -.277E+02   -.534E-04 0.515E-04 0.466E-03
   -.915E+02 -.605E+01 0.982E+02   0.109E+03 -.287E+01 -.125E+03   -.174E+02 0.891E+01 0.272E+02   0.393E-04 0.171E-05 0.905E-03
   -.927E+02 -.641E+01 0.107E+03   0.109E+03 -.401E+01 -.136E+03   -.159E+02 0.104E+02 0.288E+02   0.438E-03 -.465E-04 -.279E-02
   -.930E+02 -.270E+01 0.973E+02   0.110E+03 -.686E+01 -.124E+03   -.172E+02 0.956E+01 0.263E+02   -.343E-03 -.182E-03 0.187E-02
   0.850E+02 -.878E+00 -.106E+03   -.101E+03 0.116E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   -.550E-04 -.959E-04 0.492E-03
   0.897E+02 -.935E+01 -.859E+02   -.104E+03 0.207E+02 0.113E+03   0.147E+02 -.113E+02 -.271E+02   -.155E-03 -.230E-03 -.234E-02
   0.854E+02 0.339E+01 -.107E+03   -.102E+03 0.698E+01 0.135E+03   0.165E+02 -.104E+02 -.281E+02   0.246E-03 0.364E-04 0.183E-02
   0.535E+02 -.791E+02 0.978E+02   -.541E+02 0.992E+02 -.125E+03   0.595E+00 -.201E+02 0.271E+02   -.142E-04 -.198E-04 0.837E-03
   0.578E+02 -.750E+02 0.105E+03   -.567E+02 0.944E+02 -.133E+03   -.115E+01 -.193E+02 0.283E+02   -.239E-03 0.339E-03 -.277E-02
   0.505E+02 -.795E+02 0.977E+02   -.506E+02 0.991E+02 -.124E+03   0.121E+00 -.196E+02 0.265E+02   0.258E-03 -.256E-03 0.188E-02
   -.436E+02 0.750E+02 -.105E+03   0.422E+02 -.943E+02 0.132E+03   0.143E+01 0.193E+02 -.272E+02   0.570E-04 -.519E-04 0.520E-03
   -.427E+02 0.812E+02 -.807E+02   0.398E+02 -.100E+03 0.107E+03   0.281E+01 0.190E+02 -.262E+02   0.214E-03 -.203E-03 -.229E-02
   -.459E+02 0.751E+02 -.106E+03   0.448E+02 -.948E+02 0.134E+03   0.101E+01 0.197E+02 -.282E+02   -.147E-03 0.166E-03 0.180E-02
   0.410E+02 0.855E+02 0.978E+02   -.577E+02 -.975E+02 -.125E+03   0.166E+02 0.121E+02 0.268E+02   -.464E-04 -.270E-05 0.826E-03
   0.471E+02 0.826E+02 0.104E+03   -.643E+02 -.931E+02 -.130E+03   0.171E+02 0.103E+02 0.263E+02   -.151E-03 0.169E-03 -.261E-02
   0.450E+02 0.827E+02 0.948E+02   -.621E+02 -.928E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   0.100E-03 0.430E-03 0.189E-02
   -.442E+02 -.752E+02 -.105E+03   0.619E+02 0.841E+02 0.132E+03   -.176E+02 -.895E+01 -.270E+02   0.177E-04 0.133E-03 0.521E-03
   -.509E+02 -.598E+02 -.907E+02   0.680E+02 0.676E+02 0.116E+03   -.171E+02 -.783E+01 -.257E+02   0.121E-03 0.657E-03 -.198E-02
   -.426E+02 -.790E+02 -.105E+03   0.603E+02 0.884E+02 0.133E+03   -.177E+02 -.943E+01 -.280E+02   -.913E-04 -.243E-03 0.196E-02
   -.654E+02 -.236E+02 -.503E+01   0.911E+02 0.427E+02 0.534E+01   -.257E+02 -.191E+02 -.298E+00   -.338E-04 0.417E-04 0.143E-03
   -.706E+02 -.246E+02 0.503E+01   0.962E+02 0.446E+02 -.433E+01   -.257E+02 -.199E+02 -.667E+00   -.810E-04 -.723E-05 -.131E-02
   -.641E+02 -.239E+02 -.544E+01   0.901E+02 0.429E+02 0.599E+01   -.259E+02 -.190E+02 -.539E+00   0.267E-03 0.419E-03 0.983E-03
   0.641E+02 0.244E+02 0.111E+00   -.900E+02 -.433E+02 -.356E+00   0.259E+02 0.189E+02 0.246E+00   0.137E-03 0.175E-03 0.885E-03
   0.717E+02 0.244E+02 0.810E+01   -.966E+02 -.449E+02 -.889E+01   0.249E+02 0.205E+02 0.782E+00   0.789E-05 0.266E-03 -.219E-02
   0.634E+02 0.239E+02 -.169E+01   -.891E+02 -.431E+02 0.173E+01   0.257E+02 0.192E+02 -.436E-01   0.138E-04 0.977E-05 0.128E-02
   0.521E+02 -.414E+02 -.487E+01   -.816E+02 0.542E+02 0.496E+01   0.294E+02 -.128E+02 -.839E-01   -.855E-05 0.410E-04 0.149E-03
   0.564E+02 -.327E+02 0.493E+01   -.862E+02 0.454E+02 -.508E+01   0.298E+02 -.127E+02 0.180E+00   0.106E-03 0.139E-03 -.124E-02
   0.513E+02 -.457E+02 -.370E+01   -.807E+02 0.587E+02 0.429E+01   0.293E+02 -.129E+02 -.592E+00   -.476E-03 0.641E-04 0.102E-02
   -.521E+02 0.482E+02 -.140E+01   0.812E+02 -.609E+02 0.111E+01   -.291E+02 0.127E+02 0.287E+00   -.159E-03 0.790E-04 0.859E-03
   -.545E+02 0.299E+02 0.920E+01   0.851E+02 -.407E+02 -.984E+01   -.307E+02 0.107E+02 0.655E+00   -.127E-03 0.167E-03 -.217E-02
   -.528E+02 0.433E+02 -.211E+01   0.823E+02 -.560E+02 0.206E+01   -.295E+02 0.127E+02 0.500E-01   0.134E-04 0.982E-04 0.127E-02
   0.112E+02 0.660E+02 -.644E+00   -.748E+01 -.979E+02 0.381E+00   -.371E+01 0.318E+02 0.267E+00   0.132E-04 -.476E-04 0.144E-03
   -.471E+01 0.650E+02 0.131E+02   0.975E+01 -.968E+02 -.133E+02   -.500E+01 0.318E+02 0.157E+00   -.717E-04 -.453E-04 -.114E-02
   0.110E+02 0.683E+02 -.349E+01   -.732E+01 -.100E+03 0.369E+01   -.365E+01 0.319E+02 -.198E+00   0.275E-03 -.474E-03 0.977E-03
   -.909E+01 -.694E+02 -.944E+01   0.557E+01 0.101E+03 0.100E+02   0.353E+01 -.319E+02 -.575E+00   0.162E-03 -.170E-03 0.885E-03
   -.107E+01 -.664E+02 0.283E+01   -.468E+01 0.980E+02 -.288E+01   0.579E+01 -.317E+02 0.295E-01   0.994E-04 -.247E-03 -.212E-02
   -.103E+02 -.668E+02 -.415E+01   0.648E+01 0.987E+02 0.449E+01   0.379E+01 -.319E+02 -.336E+00   -.376E-04 -.320E-04 0.127E-02
   -.859E+02 0.126E+02 0.148E+00   0.114E+03 0.216E+01 -.112E+01   -.285E+02 -.148E+02 0.982E+00   0.280E-04 -.456E-04 0.226E-04
   -.845E+02 0.536E+01 0.302E+02   0.113E+03 0.984E+01 -.339E+02   -.281E+02 -.152E+02 0.363E+01   0.300E-04 -.328E-04 -.826E-03
   -.869E+02 0.121E+02 -.745E+00   0.115E+03 0.286E+01 -.287E-01   -.285E+02 -.150E+02 0.788E+00   -.924E-04 -.136E-03 0.840E-03
   0.847E+02 -.159E+02 -.143E+01   -.113E+03 0.117E+01 0.566E+00   0.285E+02 0.147E+02 0.884E+00   0.310E-04 -.928E-04 0.771E-03
   0.647E+02 0.403E+01 -.105E+02   -.907E+02 -.207E+02 0.125E+02   0.261E+02 0.167E+02 -.206E+01   0.135E-04 0.765E-04 -.172E-02
   0.857E+02 -.138E+02 -.444E-01   -.114E+03 -.104E+01 -.424E+00   0.284E+02 0.148E+02 0.478E+00   -.115E-06 -.143E-03 0.107E-02
   0.325E+02 -.802E+02 0.163E+01   -.596E+02 0.974E+02 -.275E+01   0.270E+02 -.172E+02 0.113E+01   0.421E-04 0.373E-04 0.199E-04
   0.384E+02 -.732E+02 0.154E+02   -.657E+02 0.901E+02 -.181E+02   0.274E+02 -.168E+02 0.261E+01   0.856E-04 -.111E-03 -.877E-03
   0.330E+02 -.822E+02 0.184E+01   -.601E+02 0.995E+02 -.294E+01   0.272E+02 -.173E+02 0.112E+01   0.118E-03 -.499E-04 0.835E-03
   -.334E+02 0.846E+02 -.800E+00   0.606E+02 -.102E+03 -.681E-01   -.272E+02 0.176E+02 0.893E+00   0.753E-05 0.335E-04 0.787E-03
   -.462E+02 0.588E+02 -.234E+01   0.739E+02 -.729E+02 0.395E+01   -.277E+02 0.142E+02 -.163E+01   -.812E-04 -.785E-04 -.176E-02
   -.311E+02 0.810E+02 -.299E+01   0.582E+02 -.983E+02 0.285E+01   -.270E+02 0.172E+02 0.146E+00   0.111E-03 0.669E-04 0.108E-02
   0.551E+02 0.679E+02 -.455E+01   -.565E+02 -.100E+03 0.419E+01   0.147E+01 0.321E+02 0.366E+00   0.263E-05 0.665E-04 0.643E-05
   0.619E+02 0.737E+02 0.271E+01   -.640E+02 -.106E+03 -.258E+01   0.201E+01 0.321E+02 -.116E+00   0.117E-03 0.153E-03 -.112E-02
   0.541E+02 0.679E+02 -.210E+01   -.555E+02 -.100E+03 0.194E+01   0.143E+01 0.321E+02 0.183E+00   -.796E-05 0.274E-03 0.918E-03
   -.533E+02 -.665E+02 0.928E+01   0.548E+02 0.984E+02 -.117E+02   -.142E+01 -.319E+02 0.247E+01   -.103E-04 0.151E-03 0.790E-03
   -.406E+02 -.581E+02 0.110E+02   0.402E+02 0.897E+02 -.118E+02   0.357E+00 -.316E+02 0.720E+00   0.109E-03 0.419E-03 -.176E-02
   -.547E+02 -.681E+02 0.143E+01   0.561E+02 0.100E+03 -.224E+01   -.139E+01 -.320E+02 0.819E+00   -.656E-04 0.108E-03 0.104E-02
   -.179E+00 0.264E+00 0.271E+02   0.216E+00 -.236E-01 -.600E+02   -.370E-01 -.241E+00 0.329E+02   -.251E-04 -.476E-04 0.319E-03
   -.291E+02 -.645E+02 0.138E+02   0.400E+02 0.905E+02 -.291E+02   -.108E+02 -.258E+02 0.150E+02   -.215E-03 -.420E-03 -.518E-03
   0.481E+00 0.112E+01 0.402E+02   -.672E+00 -.117E+01 -.730E+02   0.192E+00 0.535E-01 0.328E+02   -.466E-04 -.245E-04 0.154E-02
   0.748E+00 -.102E+01 0.201E+02   -.589E+00 0.202E+01 -.529E+02   -.162E+00 -.100E+01 0.329E+02   -.931E-04 -.726E-04 0.896E-03
   0.141E+02 0.300E+02 -.325E+01   -.324E+02 -.650E+02 -.619E+01   0.184E+02 0.351E+02 0.912E+01   -.257E-03 -.809E-04 -.457E-02
   -.265E-01 0.444E+00 0.307E+02   -.243E-01 -.415E+00 -.636E+02   0.506E-01 -.295E-01 0.329E+02   -.227E-04 -.544E-04 0.126E-02
   0.105E+03 0.449E+02 -.354E+01   -.104E+03 -.458E+02 0.356E+01   -.193E+01 0.824E+00 -.133E-01   -.431E-04 0.545E-05 0.396E-03
   0.107E+03 0.600E+02 0.901E+01   -.104E+03 -.598E+02 -.923E+01   -.257E+01 -.294E+00 0.235E+00   -.358E-03 -.239E-03 -.190E-02
   0.109E+03 0.500E+02 0.122E+02   -.107E+03 -.507E+02 -.115E+02   -.191E+01 0.744E+00 -.714E+00   0.224E-03 0.902E-03 0.183E-02
   -.109E+03 -.477E+02 -.779E+01   0.107E+03 0.485E+02 0.737E+01   0.199E+01 -.788E+00 0.423E+00   0.957E-04 0.460E-03 0.159E-02
   -.112E+03 -.556E+02 0.533E+01   0.109E+03 0.546E+02 -.482E+01   0.274E+01 0.926E+00 -.475E+00   -.178E-04 0.311E-03 -.411E-02
   -.108E+03 -.487E+02 0.749E+01   0.106E+03 0.495E+02 -.701E+01   0.198E+01 -.764E+00 -.489E+00   -.179E-03 -.219E-03 0.221E-02
   -.953E+02 0.700E+02 -.187E+01   0.950E+02 -.679E+02 0.189E+01   0.320E+00 -.213E+01 -.172E-01   -.103E-04 -.587E-04 0.435E-03
   -.898E+02 0.495E+02 0.142E+02   0.898E+02 -.477E+02 -.148E+02   0.386E-02 -.174E+01 0.556E+00   0.705E-03 -.140E-03 -.161E-02
   -.955E+02 0.717E+02 0.123E+02   0.954E+02 -.696E+02 -.117E+02   0.138E+00 -.204E+01 -.676E+00   -.887E-03 -.321E-03 0.172E-02
   0.897E+02 -.758E+02 -.855E+01   -.895E+02 0.737E+02 0.813E+01   -.190E+00 0.212E+01 0.421E+00   -.386E-03 -.250E-03 0.144E-02
   0.131E+03 -.737E+02 0.787E+01   -.128E+03 0.713E+02 -.751E+01   -.360E+01 0.244E+01 -.336E+00   -.164E-04 -.360E-03 -.388E-02
   0.954E+02 -.693E+02 0.582E+01   -.951E+02 0.672E+02 -.535E+01   -.306E+00 0.208E+01 -.480E+00   0.233E-03 -.130E-03 0.230E-02
   -.111E+02 -.118E+03 -.799E+00   0.949E+01 0.117E+03 0.866E+00   0.162E+01 0.135E+01 -.685E-01   0.207E-04 -.263E-04 0.401E-03
   0.176E+02 -.104E+03 0.116E+02   -.184E+02 0.102E+03 -.122E+02   0.666E+00 0.129E+01 0.550E+00   -.335E-03 0.462E-03 -.161E-02
   -.994E+01 -.118E+03 0.136E+02   0.828E+01 0.117E+03 -.130E+02   0.164E+01 0.120E+01 -.661E+00   0.544E-03 -.714E-03 0.181E-02
   0.141E+02 0.115E+03 -.148E+02   -.123E+02 -.113E+03 0.142E+02   -.175E+01 -.128E+01 0.623E+00   0.134E-03 -.338E-03 0.153E-02
   -.262E+02 0.133E+03 0.841E+01   0.255E+02 -.129E+03 -.823E+01   0.560E+00 -.380E+01 -.157E+00   0.146E-03 -.827E-04 -.392E-02
   0.123E+02 0.118E+03 0.596E+01   -.107E+02 -.117E+03 -.547E+01   -.164E+01 -.131E+01 -.494E+00   -.660E-04 0.236E-03 0.229E-02
   0.204E+00 0.287E+01 -.606E+02   0.115E+00 -.295E+01 0.602E+02   -.313E+00 0.650E-01 0.491E+00   0.471E-05 0.778E-04 0.316E-03
   -.769E+01 0.418E+01 -.459E+02   0.745E+01 -.419E+01 0.465E+02   0.243E+00 -.369E-02 -.582E+00   0.669E-04 0.156E-03 -.683E-03
   0.134E+01 0.125E+01 -.553E+02   -.129E+01 -.123E+01 0.556E+02   -.492E-01 -.236E-01 -.322E+00   -.150E-05 0.279E-04 0.492E-03
   0.258E+01 0.149E+02 0.403E+02   -.253E+01 -.146E+02 -.410E+02   -.724E-01 -.280E+00 0.703E+00   0.191E-03 0.618E-04 0.560E-03
   0.109E+01 -.409E+01 0.607E+02   -.134E+01 0.408E+01 -.600E+02   0.237E+00 0.100E-02 -.717E+00   0.783E-04 0.691E-04 -.113E-02
   -.330E+00 -.121E+00 0.491E+02   0.355E+00 0.119E+00 -.490E+02   -.258E-01 0.324E-02 -.300E-01   0.357E-04 0.533E-04 0.585E-03
   0.473E+01 0.158E+01 -.661E+02   -.461E+01 -.157E+01 0.659E+02   -.125E+00 -.139E-01 0.198E+00   0.927E-04 0.295E-04 0.101E-02
   0.630E+01 -.135E+02 -.416E+02   -.657E+01 0.133E+02 0.412E+02   0.249E+00 0.214E+00 0.368E+00   0.210E-03 0.458E-04 -.401E-02
   0.775E+00 0.178E+01 -.428E+02   -.763E+00 -.177E+01 0.437E+02   -.902E-02 -.214E-01 -.903E+00   -.278E-04 0.102E-03 0.322E-02
   -.577E+01 0.198E+01 0.402E+02   0.574E+01 -.200E+01 -.407E+02   0.226E-01 0.163E-01 0.456E+00   -.161E-04 0.561E-04 0.115E-02
   -.133E+02 0.222E+02 0.532E+02   0.133E+02 -.219E+02 -.541E+02   0.557E-01 -.257E+00 0.873E+00   -.183E-04 0.127E-03 -.409E-02
   -.163E+01 -.216E+01 0.613E+02   0.157E+01 0.215E+01 -.607E+02   0.488E-01 0.103E-01 -.639E+00   0.794E-04 0.323E-04 0.292E-02
   0.102E+02 0.409E+02 -.150E+01   -.112E+02 -.401E+02 0.164E+01   0.992E+00 -.765E+00 -.163E+00   0.110E-04 -.732E-04 0.737E-04
   0.722E+01 0.290E+02 0.139E+02   -.831E+01 -.285E+02 -.139E+02   0.118E+01 -.471E+00 0.650E-01   0.190E-03 0.221E-04 -.774E-03
   0.955E+01 0.407E+02 -.236E+01   -.105E+02 -.400E+02 0.301E+01   0.900E+00 -.695E+00 -.727E+00   0.155E-03 -.510E-04 0.650E-03
   -.755E+01 -.437E+02 -.191E+01   0.860E+01 0.428E+02 0.189E+01   -.106E+01 0.854E+00 -.232E-01   0.140E-03 -.957E-04 0.681E-03
   -.202E+02 -.427E+02 -.920E+00   0.220E+02 0.416E+02 0.727E+00   -.173E+01 0.115E+01 0.366E+00   0.278E-03 0.596E-04 -.150E-02
   -.959E+01 -.419E+02 -.391E+00   0.106E+02 0.411E+02 0.768E+00   -.101E+01 0.751E+00 -.409E+00   -.753E-04 -.848E-04 0.954E-03
   -.408E+02 -.130E+02 -.112E+01   0.406E+02 0.117E+02 0.126E+01   0.193E+00 0.131E+01 -.168E+00   0.223E-04 0.316E-04 0.755E-04
   -.383E+02 -.831E+01 0.105E+02   0.382E+02 0.720E+01 -.108E+02   -.230E-01 0.115E+01 0.341E+00   -.184E-03 -.213E-04 -.857E-03
   -.405E+02 -.122E+02 -.243E+01   0.403E+02 0.110E+02 0.314E+01   0.216E+00 0.116E+01 -.772E+00   -.739E-04 0.113E-03 0.684E-03
   0.427E+02 0.141E+02 0.913E+00   -.424E+02 -.129E+02 -.913E+00   -.278E+00 -.124E+01 -.448E-01   -.122E-04 0.877E-04 0.662E-03
   0.497E+02 0.627E+01 0.112E+01   -.496E+02 -.427E+01 -.115E+01   -.127E+00 -.199E+01 0.216E+00   -.142E-03 0.849E-04 -.150E-02
   0.415E+02 0.122E+02 -.108E+01   -.413E+02 -.109E+02 0.141E+01   -.150E+00 -.126E+01 -.360E+00   0.649E-04 -.490E-04 0.972E-03
   0.316E+02 -.280E+02 -.293E+01   -.305E+02 0.285E+02 0.307E+01   -.116E+01 -.486E+00 -.171E+00   -.171E-04 0.647E-04 0.700E-04
   0.279E+02 -.219E+02 0.403E+01   -.272E+02 0.223E+02 -.474E+01   -.662E+00 -.483E+00 0.804E+00   -.435E-04 0.928E-05 -.886E-03
   0.308E+02 -.312E+02 -.114E+01   -.296E+02 0.316E+02 0.171E+01   -.119E+01 -.443E+00 -.639E+00   -.118E-03 -.986E-04 0.696E-03
   -.308E+02 0.299E+02 -.101E+01   0.295E+02 -.304E+02 0.925E+00   0.128E+01 0.554E+00 0.771E-01   -.926E-04 -.109E-04 0.670E-03
   -.238E+02 0.266E+02 0.806E+01   0.230E+02 -.278E+02 -.747E+01   0.876E+00 0.953E+00 -.480E+00   -.170E-03 -.438E-03 -.150E-02
   -.318E+02 0.294E+02 -.110E+01   0.306E+02 -.299E+02 0.155E+01   0.118E+01 0.490E+00 -.482E+00   0.874E-05 0.154E-03 0.942E-03
   0.691E+00 0.126E+01 -.776E+02   -.754E+00 -.149E+01 0.855E+02   0.482E-01 0.217E+00 -.783E+01   -.227E-04 -.150E-04 0.933E-04
   -.988E+01 -.166E+02 -.724E+02   0.114E+02 0.194E+02 0.802E+02   -.139E+01 -.250E+01 -.777E+01   0.138E-04 0.671E-04 -.330E-03
   -.139E+00 0.271E-01 -.756E+02   0.152E+00 -.302E-01 0.834E+02   -.122E-01 0.103E-02 -.784E+01   -.306E-05 -.776E-05 0.105E-03
   0.679E-01 0.520E+00 -.754E+02   -.828E-01 -.575E+00 0.833E+02   0.126E-01 0.509E-01 -.785E+01   -.574E-05 -.836E-05 0.134E-03
   -.174E+02 -.309E+02 0.526E+02   0.196E+02 0.354E+02 -.583E+02   -.226E+01 -.459E+01 0.578E+01   -.532E-04 -.645E-04 -.605E-03
   -.202E+00 0.311E+00 -.749E+02   0.231E+00 -.333E+00 0.827E+02   -.268E-01 0.266E-01 -.783E+01   -.563E-05 -.836E-05 0.373E-03
   0.166E+02 0.336E+02 -.402E+02   -.190E+02 -.394E+02 0.444E+02   0.247E+01 0.599E+01 -.402E+01   0.615E-04 0.157E-03 -.343E-03
 -----------------------------------------------------------------------------------------------
   -.191E+01 -.737E+01 -.116E+03   0.110E-12 0.256E-12 -.298E-12   0.191E+01 0.737E+01 0.116E+03   0.412E-03 0.117E-02 -.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84474      0.70542      0.42458         0.009431     -0.000563      0.016367
      2.66136      0.62136      7.41452         0.018669     -0.011434     -0.041114
      2.82766      0.68592     14.23777         0.049732     -0.015534      0.050889
      1.88324      7.55022      6.39562         0.033009     -0.008421      0.018803
      2.00355      7.57623     13.27180         0.030679      0.008981     -0.074920
      1.88677      7.55848     20.20690         0.008329      0.000663      0.013491
      7.57441      2.12539      0.43652        -0.005306      0.009295      0.019419
      7.70545      2.06586      7.42295        -0.002307      0.011615     -0.040240
      7.53163      2.10923     14.26206        -0.034235      0.044497      0.057330
     -2.63731      6.12252      6.35854        -0.023064      0.031735      0.025455
     -2.84293      6.21024     13.24882        -0.009865     -0.001561     -0.079742
     -2.70389      6.14020     20.19577        -0.007913      0.006372      0.012529
      3.95552      5.47417      0.41998        -0.005337     -0.008934      0.017216
      3.97593      5.46562      7.33688        -0.008503     -0.054498     -0.047422
      3.94103      5.43455     14.23911        -0.027043     -0.055949      0.021259
      0.84768      2.96329      6.42670        -0.014921     -0.044654      0.022172
      0.79666      2.74472     13.30548        -0.006273     -0.043656     -0.013131
      0.83694      2.88813     20.21159        -0.001267     -0.001955      0.023699
      1.95132      7.63589      3.89578        -0.009738     -0.005540      0.016395
      1.85546      7.53740     10.77380         0.143042     -0.019420     -0.091897
      1.93388      7.59671     17.70593        -0.016526     -0.002366      0.019223
      2.93292      0.74642      2.92679        -0.010086     -0.002042      0.017957
      2.95902      0.75578      9.89229         0.097389     -0.027936     -0.052603
      2.89141      0.71317     16.74078        -0.004838     -0.010197      0.021639
     -2.72182      6.16843      3.86004         0.005473     -0.005551      0.017845
     -2.67945      6.13895     10.76194        -0.044208      0.102055     -0.104833
     -2.74065      6.15122     17.69364         0.008099     -0.009370      0.015513
      7.47053      2.17132      2.93601         0.004069     -0.010101      0.022702
      7.38857      2.19537      9.89400        -0.057473      0.046044     -0.048645
      7.46112      2.15614     16.75982        -0.000359     -0.005645      0.034537
      0.84674      2.74763      3.92394        -0.008617     -0.000660      0.011141
      0.77653      2.66624     10.84192        -0.058375     -0.219556      0.023498
      0.82488      2.81215     17.71152         0.002947      0.012336      0.032366
      3.97380      5.42522      2.92171         0.002730      0.012653      0.021013
      3.95567      5.46552      9.84420         0.000760     -0.044072     -0.029272
      3.95830      5.41078     16.74475         0.008023      0.028155      0.014476
     -0.82615      4.03948      1.68818        -0.003544     -0.001655      0.006650
     -0.83286      4.04281      8.66523         0.013642      0.008459      0.027641
     -0.84493      4.01834     15.50038         0.029725      0.028186      0.014827
      5.64890      4.26836      5.10900         0.002655      0.011742      0.001566
      5.64099      4.23051     12.00185         0.058630      0.008907     -0.003655
      5.63068      4.25175     18.94391        -0.002395      0.002115     -0.000792
      1.72569      5.54942      1.67969        -0.000140     -0.001280      0.004502
      1.72460      5.56565      8.58094        -0.010086      0.011978      0.020559
      1.71362      5.52938     15.49914        -0.040804      0.015096      0.000107
      3.07908      2.76161      5.15733        -0.020356     -0.006903     -0.000559
      3.05492      2.74196     12.04210        -0.057494     -0.033523      0.009781
      3.07059      2.75751     18.94149         0.000123      0.000532      0.003903
     -0.84781      7.01409      1.65837         0.000024     -0.000096      0.003858
     -0.88246      7.00640      8.59984         0.048865     -0.044072     -0.010016
     -0.87839      6.98643     15.47465         0.017606     -0.060178      0.004495
      5.67343      1.31768      5.17432         0.007543     -0.010807      0.006001
      5.62708      1.25913     12.05670         0.029501     -0.056934     -0.017661
      5.64464      1.29051     18.95735        -0.001206     -0.000478      0.003928
      5.04162      1.05183      1.61595         0.000054      0.000122      0.009613
      4.96256      1.05836      8.43769         0.022529     -0.028236     -0.028364
      5.01550      1.02399     15.43682         0.003713     -0.013114      0.014667
     -0.23937      7.28525      5.10067         0.008630     -0.002615      0.022164
     -0.20054      7.19823     12.13537         0.068822     -0.039182     -0.024640
     -0.24417      7.25185     18.91889        -0.005192     -0.003259      0.010533
      6.16535      3.85300      1.61884        -0.001415     -0.000453      0.010509
      6.17450      3.82613      8.46735         0.018619      0.042314     -0.032976
      6.14850      3.84393     15.44032         0.001610      0.013141      0.029338
     -1.34148      4.43071      5.06400        -0.006512      0.009985      0.025153
     -1.37531      4.49957     12.11713         0.015201      0.070870     -0.024389
     -1.36333      4.44309     18.92558         0.001740     -0.001359      0.009250
      3.16319      3.42304      1.64975         0.000928      0.001570      0.013387
      3.14869      3.43578      8.59525        -0.067892     -0.004290      0.009243
      3.14682      3.40093     15.47418        -0.010434      0.011865      0.030469
      1.63598      4.88245      5.03577        -0.012736     -0.015930      0.030442
      1.55216      4.78763     12.02053        -0.066816     -0.037456     -0.055750
      1.62623      4.87800     18.90668         0.001541      0.006981      0.008530
      0.01463      0.01518      1.90665        -0.000096      0.000126      0.010884
      4.68657      8.10144      9.09384         0.099231      0.189790     -0.298380
      4.76817      8.27324     15.71372         0.000430      0.004045      0.014010
      0.01815      0.00714      5.35806        -0.003661     -0.008035      0.039938
      9.50891     -0.02625     12.14428         0.048905      0.066773     -0.312650
      0.00656      0.00965     19.16893        -0.000167     -0.000113      0.009205
      1.20449      2.08751      1.66511         0.001010      0.000123      0.001861
      1.13989      2.05433      8.58724        -0.065908     -0.148710      0.017477
      1.19568      2.07185     15.54431         0.005124     -0.019475      0.013781
      3.58626      6.22275      5.08582        -0.005255     -0.019411      0.004519
      3.50149      6.04978     12.05431        -0.002012     -0.058734      0.030863
      3.58332      6.20980     18.95333         0.002677      0.001293     -0.006430
      7.17331      0.01724      1.65710        -0.000606     -0.000871     -0.002051
      7.11643      0.01783      8.56038        -0.014513      0.017505     -0.043957
      7.15556      0.00165     15.52403         0.017758      0.009364     -0.013212
      2.39569      0.01974      5.08301         0.005284      0.003300      0.000861
      2.62025     -0.02539     12.03924         0.056284      0.040901      0.024237
      2.39961      0.00812     18.95432        -0.001434     -0.000771     -0.003763
     -3.56951      6.21546      1.64494         0.000610     -0.000379     -0.000861
     -3.44507      6.20208      8.50486        -0.061188     -0.001470     -0.028562
      5.96681      6.20505     15.51294        -0.011924      0.016683     -0.021691
     -1.18132      2.07133      5.09993        -0.002189      0.005431      0.000694
      8.11205      2.26310     12.06024        -0.119741      0.044530      0.026220
     -1.19102      2.08182     18.96149        -0.000399     -0.001287      0.000791
      0.03230      5.51687      6.81580         0.007013     -0.020991      0.019900
      0.01537      5.48493     13.83372         0.005504     -0.019447      0.007401
      0.01833      5.52215     20.68316        -0.000495     -0.000909      0.001784
      4.76075      2.84935      6.79262        -0.025315      0.007562      0.005558
      4.74729      2.77428     13.77373        -0.010458     -0.004337      0.014493
      4.77456      2.78173     20.65806        -0.000547      0.001385     -0.002037
      4.80125      2.76248      3.37960        -0.001329     -0.002421      0.000049
      4.77662      2.72417     10.26019        -0.030525      0.017464     -0.003197
      4.78741      2.75589     17.24510         0.002395     -0.004914     -0.006213
      0.00253      5.56261      3.35462        -0.000326     -0.000490      0.004857
     -0.00032      5.57221     10.28739         0.001461      0.007497      0.004496
     -0.00938      5.52597     17.23208        -0.003010      0.003182      0.004902
      3.68804      0.27254      1.65591        -0.001612     -0.003662     -0.028524
      3.62616      0.26070      8.57278         0.087097      0.059768      0.089825
      3.66194      0.24530     15.48241        -0.026046      0.080562     -0.079922
      1.12004      8.05485      5.13938        -0.009152      0.012145     -0.044940
      1.13789      8.00527     12.06066         0.059829      0.061861      0.171519
      1.10906      8.03201     18.95252         0.012461      0.000112     -0.031154
      7.51607      3.06923      1.66992         0.004287      0.004754     -0.032147
      7.52640      3.05598      8.60048        -0.066572      0.046415      0.075955
      7.49461      3.05558     15.50186        -0.056911     -0.048553     -0.063803
     -2.68525      5.22535      5.09215        -0.013658     -0.014437     -0.043799
     -2.74457      5.25643     12.03083        -0.045995      0.008713      0.185067
     -2.71578      5.22524     18.94487        -0.007679      0.007238     -0.031226
      3.16933      4.98524      1.66944        -0.004548     -0.000453     -0.028862
      3.16708      5.00023      8.57449        -0.033109     -0.099977      0.094079
      3.15540      4.96286     15.50142         0.056893     -0.041672     -0.068508
      1.63132      3.32214      5.13178         0.013641     -0.016393     -0.008697
      1.58165      3.22457     12.05361        -0.022027     -0.205458      0.111592
      1.62499      3.31627     18.94809        -0.004950     -0.010404     -0.029961
     -4.76362      8.25232      6.33618        -0.014826     -0.016964      0.007215
      0.13986      0.30279     13.04681         0.119737      0.310714      0.088560
      0.00810      0.00930     20.14815         0.000069     -0.002085     -0.012039
      0.01311      0.00852      2.88520        -0.002340     -0.003450     -0.013245
      0.26815      0.59964     11.43696        -0.106842     -0.048424      0.008837
      4.77196      8.27055     16.69377         0.002634      0.004722     -0.016804
      4.36863      7.32496      9.60935         0.056225      0.203909      0.109775
 -----------------------------------------------------------------------------------
    total drift:                               -0.000119      0.001146     -0.005811


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.23025375 eV

  energy  without entropy=     -941.23025375  energy(sigma->0) =     -941.23025375
 
 d Force = 0.1931684E-01[ 0.145E-01, 0.241E-01]  d Energy = 0.1934756E-01-0.307E-04
 d Force = 0.9590309E+00[ 0.932E+00, 0.986E+00]  d Ewald  = 0.9589615E+00 0.695E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.47594     -4.11606     -0.41579
     -4.11606    -51.19980     -0.65078
     -0.41579     -0.65078    -50.39389
  FORCES: max atom, RMS     0.367284    0.085567
  FORCE total and by dimension    0.986804    0.312650
  Stress total and by dimension   86.867470   51.199797
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.470E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1612
 eigenvalue spectrum of G is  3.1703  0.2182  0.0951


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61454.84 KBytes
  max/ min on nodes  :       5756.58       4784.27

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   13.14: real time   13.20


----------------------------------------- Iteration   19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.1075627E-01  (-0.9792318E-01)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795181 magnetization 

 Broyden mixing:
  rms(total) = 0.39641E-01    rms(broyden)= 0.39573E-01
  rms(prec ) = 0.40137E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.33095637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76808407
  PAW double counting   =    101767.56571571  -101763.96137631
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.27232328
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24100990 eV

  energy without entropy =     -941.24100990  energy(sigma->0) =     -941.24100990


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2544833E-02  (-0.3133187E-02)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8799282 magnetization 

 Broyden mixing:
  rms(total) = 0.13947E-01    rms(broyden)= 0.13913E-01
  rms(prec ) = 0.14840E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0942
  1.0942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.26715640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76387563
  PAW double counting   =    101767.17672672  -101763.57340681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33344014
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24355473 eV

  energy without entropy =     -941.24355473  energy(sigma->0) =     -941.24355473


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) : 0.4490482E-03  (-0.1057803E-03)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8797928 magnetization 

 Broyden mixing:
  rms(total) = 0.74333E-02    rms(broyden)= 0.74273E-02
  rms(prec ) = 0.80633E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
  1.0006  2.1067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.28714049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76589050
  PAW double counting   =    101766.47861951  -101762.87555782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.31476365
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24310568 eV

  energy without entropy =     -941.24310568  energy(sigma->0) =     -941.24310568


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4227
 total energy-change (2. order) : 0.1351643E-03  (-0.7484655E-04)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795550 magnetization 

 Broyden mixing:
  rms(total) = 0.20764E-02    rms(broyden)= 0.20711E-02
  rms(prec ) = 0.23831E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4248
  2.1324  1.0709  1.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.28458831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76650279
  PAW double counting   =    101765.36868673  -101761.76521615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.31820185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24297052 eV

  energy without entropy =     -941.24297052  energy(sigma->0) =     -941.24297052


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6305
 total energy-change (2. order) : 0.2072261E-04  (-0.8174104E-05)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795914 magnetization 

 Broyden mixing:
  rms(total) = 0.10686E-02    rms(broyden)= 0.10673E-02
  rms(prec ) = 0.12436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3938
  2.3782  0.9728  1.1121  1.1121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.26968170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76548675
  PAW double counting   =    101765.12354403  -101761.51952924
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33261591
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24294980 eV

  energy without entropy =     -941.24294980  energy(sigma->0) =     -941.24294980


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.48

 eigenvalue-minimisations  :  5991
 total energy-change (2. order) : 0.3449342E-05  (-0.1583497E-05)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795746 magnetization 

 Broyden mixing:
  rms(total) = 0.58895E-03    rms(broyden)= 0.58865E-03
  rms(prec ) = 0.70100E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5606
  2.7020  2.0247  1.0143  1.0143  1.0475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.27002860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76555106
  PAW double counting   =    101764.95580111  -101761.35148691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33262927
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24294635 eV

  energy without entropy =     -941.24294635  energy(sigma->0) =     -941.24294635


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  5405
 total energy-change (2. order) : 0.1628025E-05  (-0.9844722E-06)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795526 magnetization 

 Broyden mixing:
  rms(total) = 0.19088E-03    rms(broyden)= 0.19055E-03
  rms(prec ) = 0.23630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5532
  2.8211  2.1177  1.2023  1.2023  0.9877  0.9877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.26901727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76548245
  PAW double counting   =    101764.84958008  -101761.24479384
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33404242
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24294472 eV

  energy without entropy =     -941.24294472  energy(sigma->0) =     -941.24294472


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   19(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.88

 eigenvalue-minimisations  :  2684
 total energy-change (2. order) : 0.1376029E-06  (-0.1659383E-06)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8795526 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.07855420
  -Hartree energ DENC   =    -17306.26897430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76549748
  PAW double counting   =    101764.86171170  -101761.25684251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.33418322
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.24294458 eV

  energy without entropy =     -941.24294458  energy(sigma->0) =     -941.24294458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2488       2 -71.5926       3 -71.6039       4 -71.3192       5 -71.7952
       6 -71.2554       7 -71.2329       8 -71.5728       9 -71.6418      10 -71.3608
      11 -71.7266      12 -71.2579      13 -71.2510      14 -71.4957      15 -71.6155
      16 -71.3113      17 -71.7942      18 -71.2495      19 -71.2980      20 -71.7684
      21 -71.3439      22 -71.2196      23 -71.6420      24 -71.4623      25 -71.3316
      26 -71.7283      27 -71.3405      28 -71.2076      29 -71.6829      30 -71.4802
      31 -71.2849      32 -71.9093      33 -71.3551      34 -71.2168      35 -71.7033
      36 -71.4786      37 -71.4560      38 -71.8107      39 -71.7854      40 -71.5716
      41 -72.0306      42 -71.5289      43 -71.4622      44 -71.7304      45 -71.7965
      46 -71.5668      47 -71.9864      48 -71.5333      49 -71.4673      50 -71.8132
      51 -71.7638      52 -71.5438      53 -72.0979      54 -71.5277      55 -71.4398
      56 -71.8004      57 -71.7308      58 -71.5223      59 -72.1552      60 -71.5084
      61 -71.4277      62 -71.7957      63 -71.7490      64 -71.5338      65 -72.0648
      66 -71.5083      67 -71.4386      68 -71.7341      69 -71.7517      70 -71.5223
      71 -72.1077      72 -71.5090      73 -70.9077      74 -70.9376      75 -71.1878
      76 -71.0479      77 -74.7125      78 -70.9712      79 -44.3271      80 -44.9702
      81 -44.5418      82 -44.4216      83 -45.1251      84 -44.3916      85 -44.3210
      86 -44.5864      87 -44.5780      88 -44.4446      89 -45.0627      90 -44.3891
      91 -44.3117      92 -44.6926      93 -44.5850      94 -44.4422      95 -45.1101
      96 -44.3811      97 -44.8768      98 -44.9791      99 -44.6610     100 -44.6871
     101 -44.9914     102 -44.5685     103 -44.7007     104 -45.0964     105 -44.8280
     106 -44.5731     107 -45.0353     108 -44.7313     109 -86.2783     110 -86.6482
     111 -86.5773     112 -86.3568     113 -86.8705     114 -86.3441     115 -86.2696
     116 -86.6474     117 -86.5951     118 -86.3787     119 -86.8112     120 -86.3437
     121 -86.2780     122 -86.6078     123 -86.5919     124 -86.3615     125 -86.8803
     126 -86.3462     127 -35.7801     128 -38.3121     129 -35.6827     130 -35.6356
     131 -38.1740     132 -35.8867     133 -35.6570
 
 
 
 E-fermi :   2.2900     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2566      2.00000
      2     -36.2515      2.00000
      3     -36.2114      2.00000
      4     -36.2047      2.00000
      5     -36.1534      2.00000
      6     -36.1108      2.00000
      7     -36.1045      2.00000
      8     -36.0731      2.00000
      9     -35.9815      2.00000
     10     -35.9383      2.00000
     11     -35.8509      2.00000
     12     -35.8214      2.00000
     13     -35.8163      2.00000
     14     -35.8039      2.00000
     15     -35.7721      2.00000
     16     -35.7148      2.00000
     17     -35.7107      2.00000
     18     -35.7048      2.00000
     19     -35.6937      2.00000
     20     -35.6877      2.00000
     21     -35.6731      2.00000
     22     -35.5676      2.00000
     23     -35.5640      2.00000
     24     -35.5457      2.00000
     25     -35.5165      2.00000
     26     -35.5133      2.00000
     27     -35.5058      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4366      2.00000
     31     -19.4029      2.00000
     32     -18.6365      2.00000
     33     -18.5560      2.00000
     34     -18.5112      2.00000
     35     -18.3532      2.00000
     36     -18.3380      2.00000
     37     -18.3106      2.00000
     38     -18.2734      2.00000
     39     -18.2357      2.00000
     40     -18.2183      2.00000
     41     -18.1033      2.00000
     42     -18.0792      2.00000
     43     -18.0447      2.00000
     44     -18.0355      2.00000
     45     -18.0190      2.00000
     46     -18.0129      2.00000
     47     -17.9700      2.00000
     48     -17.8909      2.00000
     49     -17.8856      2.00000
     50     -17.6665      2.00000
     51     -17.5982      2.00000
     52     -17.5319      2.00000
     53     -17.4919      2.00000
     54     -17.4718      2.00000
     55     -17.4332      2.00000
     56     -17.3986      2.00000
     57     -17.3828      2.00000
     58     -17.3647      2.00000
     59     -17.3585      2.00000
     60     -17.3324      2.00000
     61     -17.2953      2.00000
     62     -17.2874      2.00000
     63     -17.2835      2.00000
     64     -17.2737      2.00000
     65     -17.2653      2.00000
     66     -17.2348      2.00000
     67     -17.2006      2.00000
     68     -17.1923      2.00000
     69     -17.1726      2.00000
     70     -17.1593      2.00000
     71     -17.1583      2.00000
     72     -17.1341      2.00000
     73     -17.1286      2.00000
     74     -17.1215      2.00000
     75     -17.0895      2.00000
     76     -17.0847      2.00000
     77     -17.0716      2.00000
     78     -17.0603      2.00000
     79     -17.0551      2.00000
     80     -17.0501      2.00000
     81     -17.0383      2.00000
     82     -17.0295      2.00000
     83     -17.0264      2.00000
     84     -17.0011      2.00000
     85     -16.9860      2.00000
     86     -16.9748      2.00000
     87     -16.9725      2.00000
     88     -16.9550      2.00000
     89     -16.9530      2.00000
     90     -16.9465      2.00000
     91     -16.9405      2.00000
     92     -16.9209      2.00000
     93     -16.9115      2.00000
     94     -16.9049      2.00000
     95     -16.8831      2.00000
     96     -16.8767      2.00000
     97     -16.8694      2.00000
     98     -16.8616      2.00000
     99     -16.8592      2.00000
    100     -16.8464      2.00000
    101     -16.8362      2.00000
    102     -16.8277      2.00000
    103     -16.8262      2.00000
    104     -16.8054      2.00000
    105     -16.7982      2.00000
    106     -16.7818      2.00000
    107     -16.7711      2.00000
    108     -16.7694      2.00000
    109     -16.7632      2.00000
    110     -16.7582      2.00000
    111     -16.7380      2.00000
    112     -16.7206      2.00000
    113     -16.7056      2.00000
    114     -16.7008      2.00000
    115     -16.6975      2.00000
    116     -16.6887      2.00000
    117     -16.6809      2.00000
    118     -16.6781      2.00000
    119     -16.6681      2.00000
    120     -16.6654      2.00000
    121     -16.6452      2.00000
    122     -16.6396      2.00000
    123     -16.6056      2.00000
    124     -16.6041      2.00000
    125     -16.5888      2.00000
    126     -16.5818      2.00000
    127     -16.5695      2.00000
    128     -16.5678      2.00000
    129     -16.5527      2.00000
    130     -16.5505      2.00000
    131     -16.5471      2.00000
    132     -16.4852      2.00000
    133     -16.4768      2.00000
    134     -16.4552      2.00000
    135     -16.4372      2.00000
    136     -16.4345      2.00000
    137     -16.4092      2.00000
    138     -16.3566      2.00000
    139     -16.3509      2.00000
    140     -15.7304      2.00000
    141     -15.6722      2.00000
    142     -15.6478      2.00000
    143     -15.6181      2.00000
    144     -15.5414      2.00000
    145     -15.4957      2.00000
    146     -15.4561      2.00000
    147     -15.4386      2.00000
    148     -15.4221      2.00000
    149     -15.3927      2.00000
    150     -15.3819      2.00000
    151     -15.3712      2.00000
    152     -15.3644      2.00000
    153     -15.3580      2.00000
    154     -15.3445      2.00000
    155     -15.3159      2.00000
    156     -15.3046      2.00000
    157     -15.2855      2.00000
    158     -15.2471      2.00000
    159     -15.2333      2.00000
    160     -15.2090      2.00000
    161     -15.1983      2.00000
    162     -15.1885      2.00000
    163     -15.1848      2.00000
    164     -15.1794      2.00000
    165     -15.1676      2.00000
    166     -15.1579      2.00000
    167     -15.1482      2.00000
    168     -15.1350      2.00000
    169     -15.1289      2.00000
    170     -15.1003      2.00000
    171     -15.0957      2.00000
    172     -15.0704      2.00000
    173     -15.0648      2.00000
    174     -15.0613      2.00000
    175     -15.0169      2.00000
    176     -14.9906      2.00000
    177     -14.9710      2.00000
    178     -14.9688      2.00000
    179     -14.9585      2.00000
    180     -14.9546      2.00000
    181     -14.9417      2.00000
    182     -14.9386      2.00000
    183     -14.9369      2.00000
    184     -14.9326      2.00000
    185     -14.8962      2.00000
    186     -14.8602      2.00000
    187     -14.8555      2.00000
    188     -14.8438      2.00000
    189     -14.8399      2.00000
    190     -14.8315      2.00000
    191     -14.7672      2.00000
    192     -14.7635      2.00000
    193     -14.7503      2.00000
    194     -14.7455      2.00000
    195     -14.6085      2.00000
    196     -14.5433      2.00000
    197     -14.5313      2.00000
    198     -14.4594      2.00000
    199      -7.3695      2.00000
    200      -5.4918      2.00000
    201      -5.2340      2.00000
    202      -5.1883      2.00000
    203      -5.1680      2.00000
    204      -5.1121      2.00000
    205      -4.9913      2.00000
    206      -4.9733      2.00000
    207      -4.9438      2.00000
    208      -4.9317      2.00000
    209      -4.9238      2.00000
    210      -4.8181      2.00000
    211      -4.7384      2.00000
    212      -4.7322      2.00000
    213      -4.6812      2.00000
    214      -4.6721      2.00000
    215      -4.6499      2.00000
    216      -4.5970      2.00000
    217      -4.5925      2.00000
    218      -3.6448      2.00000
    219      -3.3359      2.00000
    220      -3.3065      2.00000
    221      -3.2518      2.00000
    222      -3.1496      2.00000
    223      -3.1011      2.00000
    224      -3.0780      2.00000
    225      -3.0696      2.00000
    226      -3.0585      2.00000
    227      -3.0327      2.00000
    228      -2.9883      2.00000
    229      -2.9486      2.00000
    230      -2.9293      2.00000
    231      -2.9117      2.00000
    232      -2.8679      2.00000
    233      -2.8488      2.00000
    234      -2.8436      2.00000
    235      -2.8343      2.00000
    236      -2.8203      2.00000
    237      -2.8154      2.00000
    238      -2.7997      2.00000
    239      -2.7913      2.00000
    240      -2.7818      2.00000
    241      -2.7607      2.00000
    242      -2.7534      2.00000
    243      -2.7338      2.00000
    244      -2.7218      2.00000
    245      -2.6857      2.00000
    246      -2.6660      2.00000
    247      -2.6563      2.00000
    248      -2.6355      2.00000
    249      -2.6293      2.00000
    250      -2.6095      2.00000
    251      -2.6089      2.00000
    252      -2.5804      2.00000
    253      -2.5645      2.00000
    254      -2.5392      2.00000
    255      -2.5346      2.00000
    256      -2.5245      2.00000
    257      -2.4723      2.00000
    258      -2.4648      2.00000
    259      -2.4552      2.00000
    260      -2.4414      2.00000
    261      -2.3689      2.00000
    262      -2.3571      2.00000
    263      -2.3523      2.00000
    264      -2.3502      2.00000
    265      -2.3364      2.00000
    266      -2.3060      2.00000
    267      -2.2969      2.00000
    268      -2.2854      2.00000
    269      -2.2223      2.00000
    270      -2.2024      2.00000
    271      -2.1987      2.00000
    272      -2.1823      2.00000
    273      -2.1721      2.00000
    274      -2.1505      2.00000
    275      -2.0943      2.00000
    276      -1.9880      2.00000
    277      -1.8864      2.00000
    278      -1.6655      2.00000
    279      -1.3476      2.00000
    280      -1.2648      2.00000
    281      -1.0787      2.00000
    282      -1.0570      2.00000
    283      -1.0360      2.00000
    284      -1.0085      2.00000
    285      -0.9152      2.00000
    286      -0.8986      2.00000
    287      -0.8819      2.00000
    288      -0.8566      2.00000
    289      -0.8394      2.00000
    290      -0.8161      2.00000
    291      -0.7558      2.00000
    292      -0.7417      2.00000
    293      -0.7302      2.00000
    294      -0.7049      2.00000
    295      -0.6766      2.00000
    296      -0.6654      2.00000
    297      -0.6475      2.00000
    298      -0.6257      2.00000
    299      -0.5982      2.00000
    300      -0.5898      2.00000
    301      -0.5884      2.00000
    302      -0.5735      2.00000
    303      -0.5299      2.00000
    304      -0.5247      2.00000
    305      -0.5208      2.00000
    306      -0.4989      2.00000
    307      -0.4482      2.00000
    308      -0.4382      2.00000
    309      -0.4225      2.00000
    310      -0.4100      2.00000
    311      -0.4010      2.00000
    312      -0.3983      2.00000
    313      -0.3895      2.00000
    314      -0.3785      2.00000
    315      -0.3621      2.00000
    316      -0.3324      2.00000
    317      -0.3074      2.00000
    318      -0.2957      2.00000
    319      -0.2827      2.00000
    320      -0.2728      2.00000
    321      -0.2495      2.00000
    322      -0.2394      2.00000
    323      -0.2364      2.00000
    324      -0.2303      2.00000
    325      -0.1790      2.00000
    326      -0.1752      2.00000
    327      -0.1320      2.00000
    328      -0.1242      2.00000
    329      -0.1133      2.00000
    330      -0.0991      2.00000
    331      -0.0922      2.00000
    332      -0.0826      2.00000
    333      -0.0591      2.00000
    334      -0.0533      2.00000
    335      -0.0344      2.00000
    336       0.0012      2.00000
    337       0.0092      2.00000
    338       0.0314      2.00000
    339       0.0864      2.00000
    340       0.1068      2.00000
    341       0.1232      2.00000
    342       0.1246      2.00000
    343       0.1411      2.00000
    344       0.1537      2.00000
    345       0.1882      2.00000
    346       0.2128      2.00000
    347       0.2231      2.00000
    348       0.2411      2.00000
    349       0.2630      2.00000
    350       0.2667      2.00000
    351       0.2853      2.00000
    352       0.2906      2.00000
    353       0.2986      2.00000
    354       0.3109      2.00000
    355       0.3660      2.00000
    356       0.3680      2.00000
    357       0.4016      2.00000
    358       0.4146      2.00000
    359       0.4265      2.00000
    360       0.4298      2.00000
    361       0.4453      2.00000
    362       0.4491      2.00000
    363       0.5239      2.00000
    364       0.5266      2.00000
    365       0.5646      2.00000
    366       0.6433      2.00000
    367       0.6465      2.00000
    368       0.7731      2.00000
    369       0.8097      2.00000
    370       0.8928      2.00000
    371       0.8975      2.00000
    372       0.9086      2.00000
    373       0.9676      2.00000
    374       1.0084      2.00000
    375       1.0190      2.00000
    376       1.0290      2.00000
    377       1.0487      2.00000
    378       1.0644      2.00000
    379       1.0809      2.00000
    380       1.0957      2.00000
    381       1.1205      2.00000
    382       1.1333      2.00000
    383       1.1373      2.00000
    384       1.1528      2.00000
    385       1.1787      2.00000
    386       1.1941      2.00000
    387       1.2054      2.00000
    388       1.2200      2.00000
    389       1.2430      2.00000
    390       1.2561      2.00000
    391       1.2587      2.00000
    392       1.2715      2.00000
    393       1.2825      2.00000
    394       1.3117      2.00000
    395       1.3283      2.00000
    396       1.3463      2.00000
    397       1.3673      2.00000
    398       1.4069      2.00000
    399       1.4353      2.00000
    400       1.4427      2.00000
    401       1.4474      2.00000
    402       1.4573      2.00000
    403       1.4680      2.00000
    404       1.4755      2.00000
    405       1.4848      2.00000
    406       1.4972      2.00000
    407       1.5082      2.00000
    408       1.5602      2.00000
    409       1.5661      2.00000
    410       1.5789      2.00000
    411       1.5845      2.00000
    412       1.5879      2.00000
    413       1.5971      2.00000
    414       1.6099      2.00000
    415       1.6478      2.00000
    416       1.6546      2.00000
    417       1.6734      2.00000
    418       1.7012      2.00000
    419       1.7331      2.00000
    420       1.7475      2.00000
    421       1.7520      2.00000
    422       1.7808      2.00000
    423       1.7889      2.00000
    424       1.8155      2.00000
    425       1.8220      2.00000
    426       1.8795      2.00000
    427       1.9059      2.00000
    428       1.9100      2.00000
    429       1.9181      2.00000
    430       1.9853      2.00000
    431       1.9889      2.00000
    432       2.0025      2.00000
    433       6.7283      0.00000
    434       7.5210      0.00000
    435       7.6991      0.00000
    436       8.0730      0.00000
    437       8.1371      0.00000
    438       8.1580      0.00000
    439       8.1668      0.00000
    440       8.3471      0.00000
    441       8.4342      0.00000
    442       8.4986      0.00000
    443       8.5316      0.00000
    444       8.5591      0.00000
    445       8.5651      0.00000
    446       8.5758      0.00000
    447       8.5812      0.00000
    448       8.6247      0.00000
    449       8.6554      0.00000
    450       8.6771      0.00000
    451       8.7028      0.00000
    452       8.7313      0.00000
    453       8.7540      0.00000
    454       8.7627      0.00000
    455       8.8325      0.00000
    456       8.8457      0.00000
    457       8.8877      0.00000
    458       8.9118      0.00000
    459       8.9253      0.00000
    460       8.9313      0.00000
    461       8.9360      0.00000
    462       8.9465      0.00000
    463       8.9717      0.00000
    464       8.9807      0.00000
    465       8.9903      0.00000
    466       9.0081      0.00000
    467       9.0271      0.00000
    468       9.0486      0.00000
    469       9.0686      0.00000
    470       9.1308      0.00000
    471       9.1476      0.00000
    472       9.1559      0.00000
    473       9.1941      0.00000
    474       9.2074      0.00000
    475       9.2221      0.00000
    476       9.2342      0.00000
    477       9.2538      0.00000
    478       9.2639      0.00000
    479       9.2861      0.00000
    480       9.2873      0.00000
    481       9.3010      0.00000
    482       9.3116      0.00000
    483       9.3162      0.00000
    484       9.3392      0.00000
    485       9.3592      0.00000
    486       9.3829      0.00000
    487       9.4090      0.00000
    488       9.4381      0.00000
    489       9.4423      0.00000
    490       9.4544      0.00000
    491       9.4667      0.00000
    492       9.4787      0.00000
    493       9.4846      0.00000
    494       9.5000      0.00000
    495       9.5075      0.00000
    496       9.5218      0.00000
    497       9.5248      0.00000
    498       9.5417      0.00000
    499       9.5800      0.00000
    500       9.5922      0.00000
    501       9.6060      0.00000
    502       9.6183      0.00000
    503       9.6299      0.00000
    504       9.6410      0.00000
    505       9.6501      0.00000
    506       9.6680      0.00000
    507       9.6831      0.00000
    508       9.6938      0.00000
    509       9.7084      0.00000
    510       9.7296      0.00000
    511       9.7452      0.00000
    512       9.7579      0.00000
    513       9.7649      0.00000
    514       9.7744      0.00000
    515       9.7888      0.00000
    516       9.8155      0.00000
    517       9.8209      0.00000
    518       9.8344      0.00000
    519       9.8471      0.00000
    520       9.8505      0.00000
    521       9.8866      0.00000
    522       9.8894      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2566      2.00000
      2     -36.2515      2.00000
      3     -36.2115      2.00000
      4     -36.2046      2.00000
      5     -36.1534      2.00000
      6     -36.1108      2.00000
      7     -36.1045      2.00000
      8     -36.0731      2.00000
      9     -35.9815      2.00000
     10     -35.9383      2.00000
     11     -35.8509      2.00000
     12     -35.8214      2.00000
     13     -35.8163      2.00000
     14     -35.8039      2.00000
     15     -35.7721      2.00000
     16     -35.7148      2.00000
     17     -35.7107      2.00000
     18     -35.7048      2.00000
     19     -35.6937      2.00000
     20     -35.6877      2.00000
     21     -35.6731      2.00000
     22     -35.5676      2.00000
     23     -35.5639      2.00000
     24     -35.5457      2.00000
     25     -35.5165      2.00000
     26     -35.5132      2.00000
     27     -35.5058      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4366      2.00000
     31     -19.4093      2.00000
     32     -18.6622      2.00000
     33     -18.5200      2.00000
     34     -18.4824      2.00000
     35     -18.3875      2.00000
     36     -18.3332      2.00000
     37     -18.3159      2.00000
     38     -18.2684      2.00000
     39     -18.2325      2.00000
     40     -18.1914      2.00000
     41     -18.1163      2.00000
     42     -18.1010      2.00000
     43     -18.0549      2.00000
     44     -18.0390      2.00000
     45     -18.0143      2.00000
     46     -17.9988      2.00000
     47     -17.9770      2.00000
     48     -17.9105      2.00000
     49     -17.8585      2.00000
     50     -17.6382      2.00000
     51     -17.5980      2.00000
     52     -17.5508      2.00000
     53     -17.4710      2.00000
     54     -17.4601      2.00000
     55     -17.4398      2.00000
     56     -17.4178      2.00000
     57     -17.3883      2.00000
     58     -17.3576      2.00000
     59     -17.3476      2.00000
     60     -17.3191      2.00000
     61     -17.3057      2.00000
     62     -17.2981      2.00000
     63     -17.2852      2.00000
     64     -17.2585      2.00000
     65     -17.2382      2.00000
     66     -17.2199      2.00000
     67     -17.2087      2.00000
     68     -17.1970      2.00000
     69     -17.1808      2.00000
     70     -17.1707      2.00000
     71     -17.1672      2.00000
     72     -17.1459      2.00000
     73     -17.1214      2.00000
     74     -17.1196      2.00000
     75     -17.1013      2.00000
     76     -17.0940      2.00000
     77     -17.0774      2.00000
     78     -17.0688      2.00000
     79     -17.0565      2.00000
     80     -17.0530      2.00000
     81     -17.0374      2.00000
     82     -17.0307      2.00000
     83     -17.0208      2.00000
     84     -17.0159      2.00000
     85     -16.9933      2.00000
     86     -16.9790      2.00000
     87     -16.9752      2.00000
     88     -16.9615      2.00000
     89     -16.9545      2.00000
     90     -16.9421      2.00000
     91     -16.9345      2.00000
     92     -16.9291      2.00000
     93     -16.9134      2.00000
     94     -16.8944      2.00000
     95     -16.8902      2.00000
     96     -16.8821      2.00000
     97     -16.8729      2.00000
     98     -16.8607      2.00000
     99     -16.8540      2.00000
    100     -16.8455      2.00000
    101     -16.8279      2.00000
    102     -16.8181      2.00000
    103     -16.8160      2.00000
    104     -16.8029      2.00000
    105     -16.7911      2.00000
    106     -16.7799      2.00000
    107     -16.7744      2.00000
    108     -16.7690      2.00000
    109     -16.7562      2.00000
    110     -16.7500      2.00000
    111     -16.7400      2.00000
    112     -16.7242      2.00000
    113     -16.7205      2.00000
    114     -16.7111      2.00000
    115     -16.7080      2.00000
    116     -16.7032      2.00000
    117     -16.6899      2.00000
    118     -16.6809      2.00000
    119     -16.6663      2.00000
    120     -16.6450      2.00000
    121     -16.6357      2.00000
    122     -16.6254      2.00000
    123     -16.6075      2.00000
    124     -16.5948      2.00000
    125     -16.5912      2.00000
    126     -16.5863      2.00000
    127     -16.5790      2.00000
    128     -16.5645      2.00000
    129     -16.5531      2.00000
    130     -16.5527      2.00000
    131     -16.5391      2.00000
    132     -16.5036      2.00000
    133     -16.4779      2.00000
    134     -16.4506      2.00000
    135     -16.4414      2.00000
    136     -16.4144      2.00000
    137     -16.4033      2.00000
    138     -16.3721      2.00000
    139     -16.3487      2.00000
    140     -15.7346      2.00000
    141     -15.6706      2.00000
    142     -15.6296      2.00000
    143     -15.6066      2.00000
    144     -15.5321      2.00000
    145     -15.4871      2.00000
    146     -15.4803      2.00000
    147     -15.4527      2.00000
    148     -15.4324      2.00000
    149     -15.4038      2.00000
    150     -15.3762      2.00000
    151     -15.3736      2.00000
    152     -15.3608      2.00000
    153     -15.3465      2.00000
    154     -15.3314      2.00000
    155     -15.3232      2.00000
    156     -15.2996      2.00000
    157     -15.2880      2.00000
    158     -15.2455      2.00000
    159     -15.2275      2.00000
    160     -15.2237      2.00000
    161     -15.2101      2.00000
    162     -15.1987      2.00000
    163     -15.1891      2.00000
    164     -15.1838      2.00000
    165     -15.1763      2.00000
    166     -15.1685      2.00000
    167     -15.1499      2.00000
    168     -15.1420      2.00000
    169     -15.1223      2.00000
    170     -15.0974      2.00000
    171     -15.0806      2.00000
    172     -15.0758      2.00000
    173     -15.0591      2.00000
    174     -15.0456      2.00000
    175     -15.0346      2.00000
    176     -15.0184      2.00000
    177     -15.0085      2.00000
    178     -14.9885      2.00000
    179     -14.9782      2.00000
    180     -14.9600      2.00000
    181     -14.9331      2.00000
    182     -14.9202      2.00000
    183     -14.9188      2.00000
    184     -14.8999      2.00000
    185     -14.8876      2.00000
    186     -14.8693      2.00000
    187     -14.8592      2.00000
    188     -14.8470      2.00000
    189     -14.8283      2.00000
    190     -14.8018      2.00000
    191     -14.7751      2.00000
    192     -14.7627      2.00000
    193     -14.7420      2.00000
    194     -14.7316      2.00000
    195     -14.5931      2.00000
    196     -14.5309      2.00000
    197     -14.5238      2.00000
    198     -14.4627      2.00000
    199      -7.3701      2.00000
    200      -5.4059      2.00000
    201      -5.2879      2.00000
    202      -5.2098      2.00000
    203      -5.1016      2.00000
    204      -5.0718      2.00000
    205      -5.0015      2.00000
    206      -4.9857      2.00000
    207      -4.9675      2.00000
    208      -4.9370      2.00000
    209      -4.8849      2.00000
    210      -4.8048      2.00000
    211      -4.7959      2.00000
    212      -4.7500      2.00000
    213      -4.7057      2.00000
    214      -4.6810      2.00000
    215      -4.6625      2.00000
    216      -4.6083      2.00000
    217      -4.5411      2.00000
    218      -3.7704      2.00000
    219      -3.4233      2.00000
    220      -3.3915      2.00000
    221      -3.2795      2.00000
    222      -3.2114      2.00000
    223      -3.1349      2.00000
    224      -3.1121      2.00000
    225      -3.0948      2.00000
    226      -3.0707      2.00000
    227      -3.0560      2.00000
    228      -3.0140      2.00000
    229      -2.9911      2.00000
    230      -2.9651      2.00000
    231      -2.9598      2.00000
    232      -2.9330      2.00000
    233      -2.9222      2.00000
    234      -2.8981      2.00000
    235      -2.8595      2.00000
    236      -2.8007      2.00000
    237      -2.7904      2.00000
    238      -2.7774      2.00000
    239      -2.7625      2.00000
    240      -2.7538      2.00000
    241      -2.7386      2.00000
    242      -2.7328      2.00000
    243      -2.7180      2.00000
    244      -2.6975      2.00000
    245      -2.6870      2.00000
    246      -2.6701      2.00000
    247      -2.6486      2.00000
    248      -2.6378      2.00000
    249      -2.6294      2.00000
    250      -2.5931      2.00000
    251      -2.5908      2.00000
    252      -2.5757      2.00000
    253      -2.5577      2.00000
    254      -2.5415      2.00000
    255      -2.5166      2.00000
    256      -2.4949      2.00000
    257      -2.4864      2.00000
    258      -2.4554      2.00000
    259      -2.4481      2.00000
    260      -2.4055      2.00000
    261      -2.3824      2.00000
    262      -2.3729      2.00000
    263      -2.3459      2.00000
    264      -2.3345      2.00000
    265      -2.2835      2.00000
    266      -2.2714      2.00000
    267      -2.2332      2.00000
    268      -2.2262      2.00000
    269      -2.1965      2.00000
    270      -2.1785      2.00000
    271      -2.1503      2.00000
    272      -2.1241      2.00000
    273      -2.0943      2.00000
    274      -2.0713      2.00000
    275      -2.0508      2.00000
    276      -1.9784      2.00000
    277      -1.8817      2.00000
    278      -1.6608      2.00000
    279      -1.2056      2.00000
    280      -1.1601      2.00000
    281      -1.0696      2.00000
    282      -1.0512      2.00000
    283      -0.9766      2.00000
    284      -0.9623      2.00000
    285      -0.9437      2.00000
    286      -0.8641      2.00000
    287      -0.8392      2.00000
    288      -0.8205      2.00000
    289      -0.7961      2.00000
    290      -0.7770      2.00000
    291      -0.7469      2.00000
    292      -0.7338      2.00000
    293      -0.7215      2.00000
    294      -0.7049      2.00000
    295      -0.6913      2.00000
    296      -0.6702      2.00000
    297      -0.6603      2.00000
    298      -0.6408      2.00000
    299      -0.6137      2.00000
    300      -0.6026      2.00000
    301      -0.5969      2.00000
    302      -0.5633      2.00000
    303      -0.5501      2.00000
    304      -0.5418      2.00000
    305      -0.4957      2.00000
    306      -0.4916      2.00000
    307      -0.4699      2.00000
    308      -0.4516      2.00000
    309      -0.4372      2.00000
    310      -0.4199      2.00000
    311      -0.3931      2.00000
    312      -0.3720      2.00000
    313      -0.3648      2.00000
    314      -0.3532      2.00000
    315      -0.3401      2.00000
    316      -0.3333      2.00000
    317      -0.3064      2.00000
    318      -0.3012      2.00000
    319      -0.2905      2.00000
    320      -0.2843      2.00000
    321      -0.2624      2.00000
    322      -0.2358      2.00000
    323      -0.2265      2.00000
    324      -0.2238      2.00000
    325      -0.2066      2.00000
    326      -0.1893      2.00000
    327      -0.1807      2.00000
    328      -0.1477      2.00000
    329      -0.1421      2.00000
    330      -0.1253      2.00000
    331      -0.1167      2.00000
    332      -0.1077      2.00000
    333      -0.0664      2.00000
    334      -0.0605      2.00000
    335      -0.0464      2.00000
    336      -0.0033      2.00000
    337       0.0124      2.00000
    338       0.0172      2.00000
    339       0.0417      2.00000
    340       0.0523      2.00000
    341       0.0643      2.00000
    342       0.0888      2.00000
    343       0.0979      2.00000
    344       0.1346      2.00000
    345       0.1597      2.00000
    346       0.1708      2.00000
    347       0.2010      2.00000
    348       0.2180      2.00000
    349       0.2295      2.00000
    350       0.2473      2.00000
    351       0.2536      2.00000
    352       0.2821      2.00000
    353       0.2994      2.00000
    354       0.3334      2.00000
    355       0.3439      2.00000
    356       0.3746      2.00000
    357       0.4083      2.00000
    358       0.4272      2.00000
    359       0.4564      2.00000
    360       0.4712      2.00000
    361       0.4881      2.00000
    362       0.5297      2.00000
    363       0.5535      2.00000
    364       0.5623      2.00000
    365       0.6450      2.00000
    366       0.6751      2.00000
    367       0.6962      2.00000
    368       0.7172      2.00000
    369       0.7484      2.00000
    370       0.8099      2.00000
    371       0.8643      2.00000
    372       0.9156      2.00000
    373       0.9562      2.00000
    374       0.9811      2.00000
    375       1.0114      2.00000
    376       1.0386      2.00000
    377       1.0726      2.00000
    378       1.0835      2.00000
    379       1.1035      2.00000
    380       1.1114      2.00000
    381       1.1364      2.00000
    382       1.1625      2.00000
    383       1.1853      2.00000
    384       1.1987      2.00000
    385       1.2175      2.00000
    386       1.2267      2.00000
    387       1.2378      2.00000
    388       1.2520      2.00000
    389       1.2596      2.00000
    390       1.2630      2.00000
    391       1.2973      2.00000
    392       1.3055      2.00000
    393       1.3142      2.00000
    394       1.3178      2.00000
    395       1.3390      2.00000
    396       1.3595      2.00000
    397       1.3737      2.00000
    398       1.3941      2.00000
    399       1.3953      2.00000
    400       1.4144      2.00000
    401       1.4364      2.00000
    402       1.4467      2.00000
    403       1.4692      2.00000
    404       1.4711      2.00000
    405       1.4756      2.00000
    406       1.4980      2.00000
    407       1.5094      2.00000
    408       1.5294      2.00000
    409       1.5382      2.00000
    410       1.5436      2.00000
    411       1.5582      2.00000
    412       1.5795      2.00000
    413       1.5908      2.00000
    414       1.6047      2.00000
    415       1.6177      2.00000
    416       1.6223      2.00000
    417       1.6479      2.00000
    418       1.6800      2.00000
    419       1.6948      2.00000
    420       1.7096      2.00000
    421       1.7117      2.00000
    422       1.7410      2.00000
    423       1.7638      2.00000
    424       1.7785      2.00000
    425       1.7956      2.00000
    426       1.8074      2.00000
    427       1.8328      2.00000
    428       1.8749      2.00000
    429       1.9296      2.00000
    430       1.9637      2.00000
    431       1.9900      2.00000
    432       2.0388      2.00000
    433       7.0803      0.00000
    434       7.8883      0.00000
    435       7.9587      0.00000
    436       8.0499      0.00000
    437       8.1002      0.00000
    438       8.1778      0.00000
    439       8.2295      0.00000
    440       8.3019      0.00000
    441       8.3870      0.00000
    442       8.4578      0.00000
    443       8.4779      0.00000
    444       8.4937      0.00000
    445       8.5376      0.00000
    446       8.5677      0.00000
    447       8.6000      0.00000
    448       8.6073      0.00000
    449       8.6449      0.00000
    450       8.6862      0.00000
    451       8.7167      0.00000
    452       8.7286      0.00000
    453       8.7522      0.00000
    454       8.7947      0.00000
    455       8.8182      0.00000
    456       8.8303      0.00000
    457       8.8618      0.00000
    458       8.8764      0.00000
    459       8.8985      0.00000
    460       8.9111      0.00000
    461       8.9554      0.00000
    462       8.9721      0.00000
    463       9.0094      0.00000
    464       9.0143      0.00000
    465       9.0244      0.00000
    466       9.0296      0.00000
    467       9.0877      0.00000
    468       9.0938      0.00000
    469       9.1192      0.00000
    470       9.1283      0.00000
    471       9.1416      0.00000
    472       9.1642      0.00000
    473       9.1756      0.00000
    474       9.1949      0.00000
    475       9.2088      0.00000
    476       9.2249      0.00000
    477       9.2335      0.00000
    478       9.2536      0.00000
    479       9.2675      0.00000
    480       9.2818      0.00000
    481       9.2972      0.00000
    482       9.3090      0.00000
    483       9.3196      0.00000
    484       9.3345      0.00000
    485       9.3582      0.00000
    486       9.3647      0.00000
    487       9.3752      0.00000
    488       9.3942      0.00000
    489       9.3970      0.00000
    490       9.4093      0.00000
    491       9.4205      0.00000
    492       9.4436      0.00000
    493       9.4567      0.00000
    494       9.4591      0.00000
    495       9.4840      0.00000
    496       9.5124      0.00000
    497       9.5204      0.00000
    498       9.5369      0.00000
    499       9.5496      0.00000
    500       9.5580      0.00000
    501       9.5660      0.00000
    502       9.5863      0.00000
    503       9.6024      0.00000
    504       9.6085      0.00000
    505       9.6150      0.00000
    506       9.6321      0.00000
    507       9.6502      0.00000
    508       9.6622      0.00000
    509       9.6759      0.00000
    510       9.6910      0.00000
    511       9.7087      0.00000
    512       9.7217      0.00000
    513       9.7291      0.00000
    514       9.7524      0.00000
    515       9.7618      0.00000
    516       9.7647      0.00000
    517       9.7940      0.00000
    518       9.8113      0.00000
    519       9.8276      0.00000
    520       9.8307      0.00000
    521       9.8484      0.00000
    522       9.8874      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2566      2.00000
      2     -36.2515      2.00000
      3     -36.2115      2.00000
      4     -36.2047      2.00000
      5     -36.1534      2.00000
      6     -36.1108      2.00000
      7     -36.1045      2.00000
      8     -36.0731      2.00000
      9     -35.9815      2.00000
     10     -35.9383      2.00000
     11     -35.8509      2.00000
     12     -35.8214      2.00000
     13     -35.8163      2.00000
     14     -35.8039      2.00000
     15     -35.7721      2.00000
     16     -35.7148      2.00000
     17     -35.7107      2.00000
     18     -35.7048      2.00000
     19     -35.6937      2.00000
     20     -35.6877      2.00000
     21     -35.6731      2.00000
     22     -35.5676      2.00000
     23     -35.5639      2.00000
     24     -35.5457      2.00000
     25     -35.5165      2.00000
     26     -35.5132      2.00000
     27     -35.5058      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4366      2.00000
     31     -19.4086      2.00000
     32     -18.6581      2.00000
     33     -18.5473      2.00000
     34     -18.4610      2.00000
     35     -18.3723      2.00000
     36     -18.3429      2.00000
     37     -18.3345      2.00000
     38     -18.2536      2.00000
     39     -18.2329      2.00000
     40     -18.1929      2.00000
     41     -18.1235      2.00000
     42     -18.1015      2.00000
     43     -18.0492      2.00000
     44     -18.0311      2.00000
     45     -18.0154      2.00000
     46     -17.9932      2.00000
     47     -17.9813      2.00000
     48     -17.9228      2.00000
     49     -17.8536      2.00000
     50     -17.6291      2.00000
     51     -17.6036      2.00000
     52     -17.5406      2.00000
     53     -17.4702      2.00000
     54     -17.4562      2.00000
     55     -17.4400      2.00000
     56     -17.4231      2.00000
     57     -17.3888      2.00000
     58     -17.3638      2.00000
     59     -17.3359      2.00000
     60     -17.3205      2.00000
     61     -17.3077      2.00000
     62     -17.3029      2.00000
     63     -17.2783      2.00000
     64     -17.2614      2.00000
     65     -17.2386      2.00000
     66     -17.2227      2.00000
     67     -17.2140      2.00000
     68     -17.1922      2.00000
     69     -17.1883      2.00000
     70     -17.1752      2.00000
     71     -17.1623      2.00000
     72     -17.1400      2.00000
     73     -17.1199      2.00000
     74     -17.1148      2.00000
     75     -17.1043      2.00000
     76     -17.0915      2.00000
     77     -17.0802      2.00000
     78     -17.0724      2.00000
     79     -17.0618      2.00000
     80     -17.0497      2.00000
     81     -17.0431      2.00000
     82     -17.0260      2.00000
     83     -17.0140      2.00000
     84     -17.0085      2.00000
     85     -16.9945      2.00000
     86     -16.9828      2.00000
     87     -16.9809      2.00000
     88     -16.9720      2.00000
     89     -16.9614      2.00000
     90     -16.9583      2.00000
     91     -16.9428      2.00000
     92     -16.9311      2.00000
     93     -16.8991      2.00000
     94     -16.8916      2.00000
     95     -16.8844      2.00000
     96     -16.8766      2.00000
     97     -16.8705      2.00000
     98     -16.8569      2.00000
     99     -16.8486      2.00000
    100     -16.8422      2.00000
    101     -16.8311      2.00000
    102     -16.8199      2.00000
    103     -16.8067      2.00000
    104     -16.8003      2.00000
    105     -16.7954      2.00000
    106     -16.7844      2.00000
    107     -16.7789      2.00000
    108     -16.7662      2.00000
    109     -16.7590      2.00000
    110     -16.7545      2.00000
    111     -16.7476      2.00000
    112     -16.7370      2.00000
    113     -16.7169      2.00000
    114     -16.7079      2.00000
    115     -16.7070      2.00000
    116     -16.7020      2.00000
    117     -16.6889      2.00000
    118     -16.6754      2.00000
    119     -16.6636      2.00000
    120     -16.6426      2.00000
    121     -16.6358      2.00000
    122     -16.6266      2.00000
    123     -16.6080      2.00000
    124     -16.5963      2.00000
    125     -16.5908      2.00000
    126     -16.5837      2.00000
    127     -16.5790      2.00000
    128     -16.5629      2.00000
    129     -16.5540      2.00000
    130     -16.5517      2.00000
    131     -16.5380      2.00000
    132     -16.4992      2.00000
    133     -16.4789      2.00000
    134     -16.4557      2.00000
    135     -16.4410      2.00000
    136     -16.4106      2.00000
    137     -16.4037      2.00000
    138     -16.3766      2.00000
    139     -16.3459      2.00000
    140     -15.7156      2.00000
    141     -15.6797      2.00000
    142     -15.6230      2.00000
    143     -15.6042      2.00000
    144     -15.5303      2.00000
    145     -15.4992      2.00000
    146     -15.4896      2.00000
    147     -15.4490      2.00000
    148     -15.4238      2.00000
    149     -15.3992      2.00000
    150     -15.3827      2.00000
    151     -15.3760      2.00000
    152     -15.3649      2.00000
    153     -15.3499      2.00000
    154     -15.3400      2.00000
    155     -15.3205      2.00000
    156     -15.3022      2.00000
    157     -15.2838      2.00000
    158     -15.2478      2.00000
    159     -15.2355      2.00000
    160     -15.2203      2.00000
    161     -15.2021      2.00000
    162     -15.1949      2.00000
    163     -15.1852      2.00000
    164     -15.1847      2.00000
    165     -15.1771      2.00000
    166     -15.1631      2.00000
    167     -15.1572      2.00000
    168     -15.1416      2.00000
    169     -15.1155      2.00000
    170     -15.1028      2.00000
    171     -15.0904      2.00000
    172     -15.0760      2.00000
    173     -15.0583      2.00000
    174     -15.0493      2.00000
    175     -15.0327      2.00000
    176     -15.0098      2.00000
    177     -15.0007      2.00000
    178     -14.9917      2.00000
    179     -14.9758      2.00000
    180     -14.9559      2.00000
    181     -14.9372      2.00000
    182     -14.9249      2.00000
    183     -14.9116      2.00000
    184     -14.9016      2.00000
    185     -14.8940      2.00000
    186     -14.8679      2.00000
    187     -14.8597      2.00000
    188     -14.8448      2.00000
    189     -14.8348      2.00000
    190     -14.7962      2.00000
    191     -14.7720      2.00000
    192     -14.7664      2.00000
    193     -14.7433      2.00000
    194     -14.7306      2.00000
    195     -14.5934      2.00000
    196     -14.5307      2.00000
    197     -14.5248      2.00000
    198     -14.4626      2.00000
    199      -7.3698      2.00000
    200      -5.3839      2.00000
    201      -5.2837      2.00000
    202      -5.2445      2.00000
    203      -5.1069      2.00000
    204      -5.0673      2.00000
    205      -5.0071      2.00000
    206      -4.9774      2.00000
    207      -4.9566      2.00000
    208      -4.9434      2.00000
    209      -4.8871      2.00000
    210      -4.8045      2.00000
    211      -4.7943      2.00000
    212      -4.7480      2.00000
    213      -4.7005      2.00000
    214      -4.6786      2.00000
    215      -4.6669      2.00000
    216      -4.6110      2.00000
    217      -4.5415      2.00000
    218      -3.6976      2.00000
    219      -3.5027      2.00000
    220      -3.3748      2.00000
    221      -3.2664      2.00000
    222      -3.2390      2.00000
    223      -3.1337      2.00000
    224      -3.1210      2.00000
    225      -3.0959      2.00000
    226      -3.0598      2.00000
    227      -3.0519      2.00000
    228      -3.0099      2.00000
    229      -2.9916      2.00000
    230      -2.9695      2.00000
    231      -2.9684      2.00000
    232      -2.9611      2.00000
    233      -2.9118      2.00000
    234      -2.8950      2.00000
    235      -2.8812      2.00000
    236      -2.8021      2.00000
    237      -2.7928      2.00000
    238      -2.7845      2.00000
    239      -2.7482      2.00000
    240      -2.7383      2.00000
    241      -2.7308      2.00000
    242      -2.7194      2.00000
    243      -2.7099      2.00000
    244      -2.7026      2.00000
    245      -2.6835      2.00000
    246      -2.6796      2.00000
    247      -2.6621      2.00000
    248      -2.6447      2.00000
    249      -2.6250      2.00000
    250      -2.6120      2.00000
    251      -2.5958      2.00000
    252      -2.5629      2.00000
    253      -2.5503      2.00000
    254      -2.5428      2.00000
    255      -2.5174      2.00000
    256      -2.4990      2.00000
    257      -2.4802      2.00000
    258      -2.4545      2.00000
    259      -2.4455      2.00000
    260      -2.4028      2.00000
    261      -2.3905      2.00000
    262      -2.3775      2.00000
    263      -2.3379      2.00000
    264      -2.3372      2.00000
    265      -2.2959      2.00000
    266      -2.2751      2.00000
    267      -2.2279      2.00000
    268      -2.2198      2.00000
    269      -2.1848      2.00000
    270      -2.1783      2.00000
    271      -2.1497      2.00000
    272      -2.1292      2.00000
    273      -2.0971      2.00000
    274      -2.0607      2.00000
    275      -2.0394      2.00000
    276      -1.9792      2.00000
    277      -1.8714      2.00000
    278      -1.6602      2.00000
    279      -1.2026      2.00000
    280      -1.1553      2.00000
    281      -1.0771      2.00000
    282      -1.0539      2.00000
    283      -0.9916      2.00000
    284      -0.9455      2.00000
    285      -0.9303      2.00000
    286      -0.8925      2.00000
    287      -0.8501      2.00000
    288      -0.8134      2.00000
    289      -0.7946      2.00000
    290      -0.7763      2.00000
    291      -0.7415      2.00000
    292      -0.7283      2.00000
    293      -0.7171      2.00000
    294      -0.7026      2.00000
    295      -0.6836      2.00000
    296      -0.6588      2.00000
    297      -0.6460      2.00000
    298      -0.6388      2.00000
    299      -0.6284      2.00000
    300      -0.6150      2.00000
    301      -0.5847      2.00000
    302      -0.5616      2.00000
    303      -0.5412      2.00000
    304      -0.5340      2.00000
    305      -0.5311      2.00000
    306      -0.4856      2.00000
    307      -0.4708      2.00000
    308      -0.4627      2.00000
    309      -0.4406      2.00000
    310      -0.4292      2.00000
    311      -0.3939      2.00000
    312      -0.3908      2.00000
    313      -0.3668      2.00000
    314      -0.3561      2.00000
    315      -0.3397      2.00000
    316      -0.3196      2.00000
    317      -0.3112      2.00000
    318      -0.2992      2.00000
    319      -0.2887      2.00000
    320      -0.2665      2.00000
    321      -0.2636      2.00000
    322      -0.2348      2.00000
    323      -0.2282      2.00000
    324      -0.2241      2.00000
    325      -0.2062      2.00000
    326      -0.1990      2.00000
    327      -0.1742      2.00000
    328      -0.1557      2.00000
    329      -0.1383      2.00000
    330      -0.1265      2.00000
    331      -0.1129      2.00000
    332      -0.0952      2.00000
    333      -0.0665      2.00000
    334      -0.0513      2.00000
    335      -0.0287      2.00000
    336      -0.0051      2.00000
    337      -0.0030      2.00000
    338       0.0141      2.00000
    339       0.0339      2.00000
    340       0.0541      2.00000
    341       0.0614      2.00000
    342       0.0781      2.00000
    343       0.1011      2.00000
    344       0.1357      2.00000
    345       0.1662      2.00000
    346       0.1750      2.00000
    347       0.1911      2.00000
    348       0.2127      2.00000
    349       0.2270      2.00000
    350       0.2524      2.00000
    351       0.2544      2.00000
    352       0.2807      2.00000
    353       0.3015      2.00000
    354       0.3298      2.00000
    355       0.3426      2.00000
    356       0.3806      2.00000
    357       0.4056      2.00000
    358       0.4222      2.00000
    359       0.4488      2.00000
    360       0.4793      2.00000
    361       0.4870      2.00000
    362       0.5192      2.00000
    363       0.5541      2.00000
    364       0.5614      2.00000
    365       0.6415      2.00000
    366       0.6748      2.00000
    367       0.6938      2.00000
    368       0.7210      2.00000
    369       0.7447      2.00000
    370       0.8125      2.00000
    371       0.8774      2.00000
    372       0.9251      2.00000
    373       0.9548      2.00000
    374       0.9979      2.00000
    375       1.0190      2.00000
    376       1.0568      2.00000
    377       1.0687      2.00000
    378       1.0892      2.00000
    379       1.0947      2.00000
    380       1.1082      2.00000
    381       1.1270      2.00000
    382       1.1558      2.00000
    383       1.1834      2.00000
    384       1.2013      2.00000
    385       1.2120      2.00000
    386       1.2247      2.00000
    387       1.2323      2.00000
    388       1.2494      2.00000
    389       1.2534      2.00000
    390       1.2636      2.00000
    391       1.2822      2.00000
    392       1.2959      2.00000
    393       1.3227      2.00000
    394       1.3317      2.00000
    395       1.3483      2.00000
    396       1.3609      2.00000
    397       1.3802      2.00000
    398       1.3962      2.00000
    399       1.4069      2.00000
    400       1.4172      2.00000
    401       1.4381      2.00000
    402       1.4463      2.00000
    403       1.4496      2.00000
    404       1.4708      2.00000
    405       1.4770      2.00000
    406       1.4944      2.00000
    407       1.5098      2.00000
    408       1.5165      2.00000
    409       1.5237      2.00000
    410       1.5495      2.00000
    411       1.5602      2.00000
    412       1.5735      2.00000
    413       1.6047      2.00000
    414       1.6106      2.00000
    415       1.6188      2.00000
    416       1.6279      2.00000
    417       1.6603      2.00000
    418       1.6820      2.00000
    419       1.6857      2.00000
    420       1.7082      2.00000
    421       1.7157      2.00000
    422       1.7350      2.00000
    423       1.7559      2.00000
    424       1.7832      2.00000
    425       1.8024      2.00000
    426       1.8113      2.00000
    427       1.8309      2.00000
    428       1.8736      2.00000
    429       1.9286      2.00000
    430       1.9632      2.00000
    431       1.9912      2.00000
    432       2.0374      2.00000
    433       7.0785      0.00000
    434       7.8387      0.00000
    435       7.9565      0.00000
    436       8.0603      0.00000
    437       8.1079      0.00000
    438       8.1918      0.00000
    439       8.2366      0.00000
    440       8.2971      0.00000
    441       8.4017      0.00000
    442       8.4451      0.00000
    443       8.4710      0.00000
    444       8.4848      0.00000
    445       8.5298      0.00000
    446       8.5778      0.00000
    447       8.6232      0.00000
    448       8.6282      0.00000
    449       8.6568      0.00000
    450       8.6918      0.00000
    451       8.7257      0.00000
    452       8.7540      0.00000
    453       8.7651      0.00000
    454       8.7822      0.00000
    455       8.8105      0.00000
    456       8.8332      0.00000
    457       8.8729      0.00000
    458       8.8819      0.00000
    459       8.9093      0.00000
    460       8.9242      0.00000
    461       8.9446      0.00000
    462       8.9540      0.00000
    463       8.9974      0.00000
    464       9.0078      0.00000
    465       9.0262      0.00000
    466       9.0323      0.00000
    467       9.0616      0.00000
    468       9.0932      0.00000
    469       9.1121      0.00000
    470       9.1398      0.00000
    471       9.1464      0.00000
    472       9.1607      0.00000
    473       9.1709      0.00000
    474       9.1941      0.00000
    475       9.1991      0.00000
    476       9.2237      0.00000
    477       9.2300      0.00000
    478       9.2369      0.00000
    479       9.2655      0.00000
    480       9.2807      0.00000
    481       9.2935      0.00000
    482       9.2984      0.00000
    483       9.3207      0.00000
    484       9.3404      0.00000
    485       9.3514      0.00000
    486       9.3617      0.00000
    487       9.3682      0.00000
    488       9.3833      0.00000
    489       9.4065      0.00000
    490       9.4224      0.00000
    491       9.4294      0.00000
    492       9.4441      0.00000
    493       9.4577      0.00000
    494       9.4792      0.00000
    495       9.4993      0.00000
    496       9.5144      0.00000
    497       9.5235      0.00000
    498       9.5365      0.00000
    499       9.5402      0.00000
    500       9.5545      0.00000
    501       9.5698      0.00000
    502       9.5794      0.00000
    503       9.5992      0.00000
    504       9.6028      0.00000
    505       9.6155      0.00000
    506       9.6305      0.00000
    507       9.6473      0.00000
    508       9.6643      0.00000
    509       9.6709      0.00000
    510       9.6847      0.00000
    511       9.6957      0.00000
    512       9.7142      0.00000
    513       9.7294      0.00000
    514       9.7393      0.00000
    515       9.7474      0.00000
    516       9.7693      0.00000
    517       9.8106      0.00000
    518       9.8230      0.00000
    519       9.8298      0.00000
    520       9.8494      0.00000
    521       9.8594      0.00000
    522       9.8775      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2566      2.00000
      2     -36.2515      2.00000
      3     -36.2115      2.00000
      4     -36.2046      2.00000
      5     -36.1534      2.00000
      6     -36.1108      2.00000
      7     -36.1045      2.00000
      8     -36.0731      2.00000
      9     -35.9815      2.00000
     10     -35.9383      2.00000
     11     -35.8509      2.00000
     12     -35.8214      2.00000
     13     -35.8163      2.00000
     14     -35.8039      2.00000
     15     -35.7721      2.00000
     16     -35.7148      2.00000
     17     -35.7107      2.00000
     18     -35.7048      2.00000
     19     -35.6937      2.00000
     20     -35.6877      2.00000
     21     -35.6731      2.00000
     22     -35.5676      2.00000
     23     -35.5639      2.00000
     24     -35.5457      2.00000
     25     -35.5165      2.00000
     26     -35.5132      2.00000
     27     -35.5058      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4366      2.00000
     31     -19.4076      2.00000
     32     -18.6526      2.00000
     33     -18.5515      2.00000
     34     -18.4649      2.00000
     35     -18.3902      2.00000
     36     -18.3424      2.00000
     37     -18.2992      2.00000
     38     -18.2723      2.00000
     39     -18.2203      2.00000
     40     -18.2065      2.00000
     41     -18.1280      2.00000
     42     -18.1007      2.00000
     43     -18.0386      2.00000
     44     -18.0288      2.00000
     45     -18.0194      2.00000
     46     -18.0032      2.00000
     47     -17.9839      2.00000
     48     -17.9185      2.00000
     49     -17.8543      2.00000
     50     -17.6424      2.00000
     51     -17.6000      2.00000
     52     -17.4850      2.00000
     53     -17.4743      2.00000
     54     -17.4586      2.00000
     55     -17.4452      2.00000
     56     -17.4320      2.00000
     57     -17.3843      2.00000
     58     -17.3742      2.00000
     59     -17.3445      2.00000
     60     -17.3375      2.00000
     61     -17.3181      2.00000
     62     -17.2941      2.00000
     63     -17.2789      2.00000
     64     -17.2474      2.00000
     65     -17.2350      2.00000
     66     -17.2268      2.00000
     67     -17.2104      2.00000
     68     -17.1931      2.00000
     69     -17.1866      2.00000
     70     -17.1679      2.00000
     71     -17.1638      2.00000
     72     -17.1515      2.00000
     73     -17.1362      2.00000
     74     -17.1230      2.00000
     75     -17.1051      2.00000
     76     -17.0902      2.00000
     77     -17.0790      2.00000
     78     -17.0633      2.00000
     79     -17.0580      2.00000
     80     -17.0460      2.00000
     81     -17.0362      2.00000
     82     -17.0219      2.00000
     83     -17.0216      2.00000
     84     -17.0007      2.00000
     85     -16.9845      2.00000
     86     -16.9791      2.00000
     87     -16.9745      2.00000
     88     -16.9728      2.00000
     89     -16.9530      2.00000
     90     -16.9526      2.00000
     91     -16.9369      2.00000
     92     -16.9243      2.00000
     93     -16.9193      2.00000
     94     -16.9149      2.00000
     95     -16.8899      2.00000
     96     -16.8807      2.00000
     97     -16.8700      2.00000
     98     -16.8610      2.00000
     99     -16.8462      2.00000
    100     -16.8400      2.00000
    101     -16.8376      2.00000
    102     -16.8177      2.00000
    103     -16.8173      2.00000
    104     -16.7977      2.00000
    105     -16.7839      2.00000
    106     -16.7812      2.00000
    107     -16.7781      2.00000
    108     -16.7689      2.00000
    109     -16.7558      2.00000
    110     -16.7522      2.00000
    111     -16.7417      2.00000
    112     -16.7376      2.00000
    113     -16.7192      2.00000
    114     -16.7121      2.00000
    115     -16.7063      2.00000
    116     -16.6990      2.00000
    117     -16.6845      2.00000
    118     -16.6758      2.00000
    119     -16.6671      2.00000
    120     -16.6457      2.00000
    121     -16.6333      2.00000
    122     -16.6272      2.00000
    123     -16.6081      2.00000
    124     -16.5973      2.00000
    125     -16.5951      2.00000
    126     -16.5844      2.00000
    127     -16.5772      2.00000
    128     -16.5643      2.00000
    129     -16.5542      2.00000
    130     -16.5520      2.00000
    131     -16.5383      2.00000
    132     -16.5012      2.00000
    133     -16.4782      2.00000
    134     -16.4510      2.00000
    135     -16.4407      2.00000
    136     -16.4113      2.00000
    137     -16.4050      2.00000
    138     -16.3740      2.00000
    139     -16.3476      2.00000
    140     -15.7335      2.00000
    141     -15.6704      2.00000
    142     -15.6267      2.00000
    143     -15.5816      2.00000
    144     -15.5342      2.00000
    145     -15.4904      2.00000
    146     -15.4830      2.00000
    147     -15.4513      2.00000
    148     -15.4408      2.00000
    149     -15.4077      2.00000
    150     -15.3902      2.00000
    151     -15.3789      2.00000
    152     -15.3496      2.00000
    153     -15.3454      2.00000
    154     -15.3221      2.00000
    155     -15.3182      2.00000
    156     -15.3106      2.00000
    157     -15.2878      2.00000
    158     -15.2461      2.00000
    159     -15.2314      2.00000
    160     -15.2186      2.00000
    161     -15.2129      2.00000
    162     -15.2055      2.00000
    163     -15.1903      2.00000
    164     -15.1775      2.00000
    165     -15.1742      2.00000
    166     -15.1680      2.00000
    167     -15.1578      2.00000
    168     -15.1387      2.00000
    169     -15.1094      2.00000
    170     -15.0972      2.00000
    171     -15.0921      2.00000
    172     -15.0792      2.00000
    173     -15.0543      2.00000
    174     -15.0488      2.00000
    175     -15.0401      2.00000
    176     -15.0117      2.00000
    177     -15.0024      2.00000
    178     -14.9884      2.00000
    179     -14.9818      2.00000
    180     -14.9559      2.00000
    181     -14.9356      2.00000
    182     -14.9233      2.00000
    183     -14.9135      2.00000
    184     -14.8969      2.00000
    185     -14.8905      2.00000
    186     -14.8707      2.00000
    187     -14.8591      2.00000
    188     -14.8452      2.00000
    189     -14.8310      2.00000
    190     -14.8006      2.00000
    191     -14.7737      2.00000
    192     -14.7639      2.00000
    193     -14.7426      2.00000
    194     -14.7322      2.00000
    195     -14.5923      2.00000
    196     -14.5318      2.00000
    197     -14.5293      2.00000
    198     -14.4629      2.00000
    199      -7.3699      2.00000
    200      -5.3946      2.00000
    201      -5.3010      2.00000
    202      -5.2047      2.00000
    203      -5.1048      2.00000
    204      -5.0704      2.00000
    205      -4.9934      2.00000
    206      -4.9881      2.00000
    207      -4.9649      2.00000
    208      -4.9414      2.00000
    209      -4.8848      2.00000
    210      -4.8034      2.00000
    211      -4.7920      2.00000
    212      -4.7528      2.00000
    213      -4.7067      2.00000
    214      -4.6812      2.00000
    215      -4.6626      2.00000
    216      -4.6068      2.00000
    217      -4.5415      2.00000
    218      -3.6790      2.00000
    219      -3.5084      2.00000
    220      -3.3734      2.00000
    221      -3.2571      2.00000
    222      -3.2287      2.00000
    223      -3.1345      2.00000
    224      -3.1144      2.00000
    225      -3.0844      2.00000
    226      -3.0616      2.00000
    227      -3.0427      2.00000
    228      -3.0110      2.00000
    229      -2.9845      2.00000
    230      -2.9657      2.00000
    231      -2.9585      2.00000
    232      -2.9452      2.00000
    233      -2.9338      2.00000
    234      -2.8934      2.00000
    235      -2.8609      2.00000
    236      -2.8465      2.00000
    237      -2.8024      2.00000
    238      -2.7868      2.00000
    239      -2.7634      2.00000
    240      -2.7431      2.00000
    241      -2.7363      2.00000
    242      -2.7346      2.00000
    243      -2.7182      2.00000
    244      -2.7169      2.00000
    245      -2.6828      2.00000
    246      -2.6672      2.00000
    247      -2.6552      2.00000
    248      -2.6322      2.00000
    249      -2.6289      2.00000
    250      -2.6049      2.00000
    251      -2.5948      2.00000
    252      -2.5667      2.00000
    253      -2.5523      2.00000
    254      -2.5485      2.00000
    255      -2.5181      2.00000
    256      -2.4990      2.00000
    257      -2.4807      2.00000
    258      -2.4471      2.00000
    259      -2.4277      2.00000
    260      -2.4107      2.00000
    261      -2.3919      2.00000
    262      -2.3818      2.00000
    263      -2.3477      2.00000
    264      -2.3328      2.00000
    265      -2.2891      2.00000
    266      -2.2756      2.00000
    267      -2.2403      2.00000
    268      -2.2246      2.00000
    269      -2.2022      2.00000
    270      -2.1797      2.00000
    271      -2.1485      2.00000
    272      -2.1287      2.00000
    273      -2.0960      2.00000
    274      -2.0860      2.00000
    275      -2.0397      2.00000
    276      -1.9817      2.00000
    277      -1.8836      2.00000
    278      -1.6617      2.00000
    279      -1.2176      2.00000
    280      -1.1398      2.00000
    281      -1.0492      2.00000
    282      -1.0448      2.00000
    283      -0.9928      2.00000
    284      -0.9518      2.00000
    285      -0.9479      2.00000
    286      -0.8702      2.00000
    287      -0.8459      2.00000
    288      -0.8074      2.00000
    289      -0.7898      2.00000
    290      -0.7782      2.00000
    291      -0.7559      2.00000
    292      -0.7289      2.00000
    293      -0.7142      2.00000
    294      -0.7048      2.00000
    295      -0.6986      2.00000
    296      -0.6768      2.00000
    297      -0.6662      2.00000
    298      -0.6276      2.00000
    299      -0.6206      2.00000
    300      -0.6164      2.00000
    301      -0.6023      2.00000
    302      -0.5615      2.00000
    303      -0.5480      2.00000
    304      -0.5337      2.00000
    305      -0.5215      2.00000
    306      -0.4947      2.00000
    307      -0.4583      2.00000
    308      -0.4437      2.00000
    309      -0.4381      2.00000
    310      -0.4201      2.00000
    311      -0.3867      2.00000
    312      -0.3776      2.00000
    313      -0.3629      2.00000
    314      -0.3490      2.00000
    315      -0.3401      2.00000
    316      -0.3158      2.00000
    317      -0.3065      2.00000
    318      -0.3020      2.00000
    319      -0.2861      2.00000
    320      -0.2768      2.00000
    321      -0.2663      2.00000
    322      -0.2358      2.00000
    323      -0.2272      2.00000
    324      -0.2136      2.00000
    325      -0.2032      2.00000
    326      -0.1893      2.00000
    327      -0.1805      2.00000
    328      -0.1537      2.00000
    329      -0.1382      2.00000
    330      -0.1283      2.00000
    331      -0.1156      2.00000
    332      -0.1087      2.00000
    333      -0.0896      2.00000
    334      -0.0590      2.00000
    335      -0.0371      2.00000
    336      -0.0043      2.00000
    337       0.0048      2.00000
    338       0.0189      2.00000
    339       0.0528      2.00000
    340       0.0588      2.00000
    341       0.0683      2.00000
    342       0.0872      2.00000
    343       0.1034      2.00000
    344       0.1354      2.00000
    345       0.1530      2.00000
    346       0.1783      2.00000
    347       0.2099      2.00000
    348       0.2153      2.00000
    349       0.2215      2.00000
    350       0.2455      2.00000
    351       0.2571      2.00000
    352       0.2839      2.00000
    353       0.2986      2.00000
    354       0.3373      2.00000
    355       0.3436      2.00000
    356       0.3805      2.00000
    357       0.4087      2.00000
    358       0.4184      2.00000
    359       0.4460      2.00000
    360       0.4757      2.00000
    361       0.4943      2.00000
    362       0.5262      2.00000
    363       0.5478      2.00000
    364       0.5605      2.00000
    365       0.6447      2.00000
    366       0.6717      2.00000
    367       0.6979      2.00000
    368       0.7204      2.00000
    369       0.7219      2.00000
    370       0.8622      2.00000
    371       0.8869      2.00000
    372       0.9173      2.00000
    373       0.9581      2.00000
    374       1.0024      2.00000
    375       1.0252      2.00000
    376       1.0310      2.00000
    377       1.0686      2.00000
    378       1.0722      2.00000
    379       1.0846      2.00000
    380       1.1116      2.00000
    381       1.1324      2.00000
    382       1.1646      2.00000
    383       1.1923      2.00000
    384       1.2065      2.00000
    385       1.2156      2.00000
    386       1.2239      2.00000
    387       1.2321      2.00000
    388       1.2390      2.00000
    389       1.2583      2.00000
    390       1.2627      2.00000
    391       1.2809      2.00000
    392       1.3021      2.00000
    393       1.3175      2.00000
    394       1.3345      2.00000
    395       1.3567      2.00000
    396       1.3770      2.00000
    397       1.3893      2.00000
    398       1.4021      2.00000
    399       1.4101      2.00000
    400       1.4116      2.00000
    401       1.4232      2.00000
    402       1.4379      2.00000
    403       1.4450      2.00000
    404       1.4587      2.00000
    405       1.4718      2.00000
    406       1.4871      2.00000
    407       1.4955      2.00000
    408       1.5181      2.00000
    409       1.5216      2.00000
    410       1.5470      2.00000
    411       1.5666      2.00000
    412       1.5801      2.00000
    413       1.6014      2.00000
    414       1.6092      2.00000
    415       1.6134      2.00000
    416       1.6211      2.00000
    417       1.6519      2.00000
    418       1.6812      2.00000
    419       1.6914      2.00000
    420       1.7095      2.00000
    421       1.7134      2.00000
    422       1.7355      2.00000
    423       1.7612      2.00000
    424       1.7782      2.00000
    425       1.8005      2.00000
    426       1.8148      2.00000
    427       1.8317      2.00000
    428       1.8757      2.00000
    429       1.9294      2.00000
    430       1.9663      2.00000
    431       1.9895      2.00000
    432       2.0370      2.00000
    433       7.0344      0.00000
    434       7.8906      0.00000
    435       7.9400      0.00000
    436       8.0464      0.00000
    437       8.0949      0.00000
    438       8.1581      0.00000
    439       8.2601      0.00000
    440       8.3345      0.00000
    441       8.3970      0.00000
    442       8.4749      0.00000
    443       8.4927      0.00000
    444       8.5108      0.00000
    445       8.5426      0.00000
    446       8.5676      0.00000
    447       8.5962      0.00000
    448       8.6184      0.00000
    449       8.6500      0.00000
    450       8.6620      0.00000
    451       8.6797      0.00000
    452       8.7255      0.00000
    453       8.7549      0.00000
    454       8.7959      0.00000
    455       8.8254      0.00000
    456       8.8347      0.00000
    457       8.8648      0.00000
    458       8.8785      0.00000
    459       8.9002      0.00000
    460       8.9334      0.00000
    461       8.9589      0.00000
    462       8.9780      0.00000
    463       9.0025      0.00000
    464       9.0074      0.00000
    465       9.0206      0.00000
    466       9.0431      0.00000
    467       9.0688      0.00000
    468       9.0964      0.00000
    469       9.1065      0.00000
    470       9.1268      0.00000
    471       9.1481      0.00000
    472       9.1598      0.00000
    473       9.1701      0.00000
    474       9.1981      0.00000
    475       9.2078      0.00000
    476       9.2263      0.00000
    477       9.2297      0.00000
    478       9.2420      0.00000
    479       9.2518      0.00000
    480       9.2737      0.00000
    481       9.2788      0.00000
    482       9.2936      0.00000
    483       9.3264      0.00000
    484       9.3286      0.00000
    485       9.3481      0.00000
    486       9.3610      0.00000
    487       9.3663      0.00000
    488       9.3850      0.00000
    489       9.4005      0.00000
    490       9.4193      0.00000
    491       9.4274      0.00000
    492       9.4355      0.00000
    493       9.4675      0.00000
    494       9.4749      0.00000
    495       9.4938      0.00000
    496       9.5099      0.00000
    497       9.5227      0.00000
    498       9.5435      0.00000
    499       9.5513      0.00000
    500       9.5659      0.00000
    501       9.5765      0.00000
    502       9.5843      0.00000
    503       9.5978      0.00000
    504       9.6083      0.00000
    505       9.6153      0.00000
    506       9.6290      0.00000
    507       9.6514      0.00000
    508       9.6643      0.00000
    509       9.6871      0.00000
    510       9.6991      0.00000
    511       9.7094      0.00000
    512       9.7197      0.00000
    513       9.7223      0.00000
    514       9.7521      0.00000
    515       9.7644      0.00000
    516       9.7812      0.00000
    517       9.7956      0.00000
    518       9.8206      0.00000
    519       9.8322      0.00000
    520       9.8513      0.00000
    521       9.8570      0.00000
    522       9.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.056   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.52: real time    1.54
    FORCOR:  cpu time    0.12: real time    0.12
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16914.12032-16800.24879-15836.17735    43.45772   -14.09456   -42.17136
  Hartree  5576.65022  5621.48467  6108.13547    16.37803     3.19179   -18.19353
  E(xc)   -4053.66013 -4053.13624 -4048.84613     0.18562    -0.20854    -0.09087
  Local   -1938.35116 -2075.38997 -3477.95769   -48.44702    -0.44999    54.17452
  n-local -2183.62757 -2182.71828 -2199.72094     1.52337     0.78749    -0.44203
  augment  1164.22160  1162.69230  1165.77256    -0.94517     0.62793     0.49705
  Kinetic 15136.55000 15112.13665 15074.43608   -16.25413     9.43543     5.83929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.43387   -51.27618   -50.45452    -4.10158    -0.71045    -0.38693
  in kB     -47.36218   -50.14160   -49.33811    -4.01083    -0.69473    -0.37837
  external pressure =      -48.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.390E+01 0.968E+02   -.113E+03 0.563E+01 -.123E+03   0.178E+02 -.952E+01 0.266E+02   -.100E-03 0.363E-04 -.416E-03
   0.104E+03 -.869E+00 0.108E+03   -.124E+03 0.826E+01 -.134E+03   0.204E+02 -.740E+01 0.264E+02   0.308E-03 -.896E-04 0.401E-03
   0.106E+03 0.129E+01 0.906E+02   -.124E+03 0.858E+01 -.116E+03   0.177E+02 -.987E+01 0.255E+02   -.342E-03 -.373E-04 0.584E-05
   -.900E+02 -.188E-04 -.981E+02   0.106E+03 -.113E+02 0.125E+03   -.162E+02 0.113E+02 -.267E+02   -.251E-03 0.134E-04 -.594E-03
   -.107E+03 -.537E+01 -.104E+03   0.126E+03 -.391E+01 0.131E+03   -.188E+02 0.928E+01 -.274E+02   0.307E-03 -.176E-03 0.121E-02
   -.885E+02 -.210E+01 -.104E+03   0.105E+03 -.847E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.798E-04 0.403E-04 -.525E-03
   -.501E+02 0.792E+02 0.968E+02   0.510E+02 -.991E+02 -.123E+03   -.909E+00 0.200E+02 0.266E+02   0.271E-04 -.103E-03 -.418E-03
   -.601E+02 0.846E+02 0.107E+03   0.643E+02 -.106E+03 -.133E+03   -.413E+01 0.210E+02 0.267E+02   -.216E-03 0.307E-03 0.504E-03
   -.563E+02 0.901E+02 0.863E+02   0.569E+02 -.110E+03 -.111E+03   -.625E+00 0.204E+02 0.250E+02   0.286E-03 -.275E-03 -.391E-04
   0.454E+02 -.736E+02 -.914E+02   -.438E+02 0.931E+02 0.118E+03   -.163E+01 -.194E+02 -.264E+02   0.179E-03 -.272E-03 -.609E-03
   0.657E+02 -.849E+02 -.104E+03   -.681E+02 0.106E+03 0.131E+03   0.229E+01 -.206E+02 -.274E+02   -.154E-03 0.355E-03 0.125E-02
   0.451E+02 -.756E+02 -.104E+03   -.444E+02 0.953E+02 0.132E+03   -.729E+00 -.197E+02 -.274E+02   0.154E-04 -.879E-04 -.528E-03
   -.422E+02 -.822E+02 0.972E+02   0.590E+02 0.923E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   0.779E-04 0.697E-04 -.409E-03
   -.444E+02 -.856E+02 0.105E+03   0.620E+02 0.960E+02 -.132E+03   -.176E+02 -.104E+02 0.273E+02   -.133E-03 0.974E-04 0.595E-03
   -.467E+02 -.893E+02 0.958E+02   0.638E+02 0.993E+02 -.122E+03   -.171E+02 -.100E+02 0.258E+02   0.856E-04 0.335E-03 -.912E-05
   0.396E+02 0.751E+02 -.105E+03   -.567E+02 -.824E+02 0.132E+03   0.170E+02 0.733E+01 -.275E+02   0.453E-04 0.286E-03 -.563E-03
   0.475E+02 0.870E+02 -.963E+02   -.649E+02 -.967E+02 0.124E+03   0.174E+02 0.971E+01 -.274E+02   -.145E-03 0.829E-04 0.112E-02
   0.412E+02 0.769E+02 -.106E+03   -.585E+02 -.859E+02 0.133E+03   0.173E+02 0.899E+01 -.277E+02   0.748E-04 0.428E-04 -.567E-03
   -.916E+02 -.596E+01 0.984E+02   0.109E+03 -.300E+01 -.126E+03   -.175E+02 0.894E+01 0.272E+02   0.739E-04 -.117E-04 -.125E-02
   -.923E+02 -.654E+01 0.106E+03   0.108E+03 -.377E+01 -.134E+03   -.157E+02 0.103E+02 0.287E+02   -.579E-03 0.207E-04 0.307E-02
   -.931E+02 -.264E+01 0.976E+02   0.110E+03 -.696E+01 -.124E+03   -.172E+02 0.959E+01 0.263E+02   0.188E-03 0.206E-04 -.138E-02
   0.849E+02 -.816E+00 -.105E+03   -.101E+03 0.115E+02 0.133E+03   0.160E+02 -.107E+02 -.273E+02   0.870E-04 0.330E-05 -.105E-02
   0.897E+02 -.938E+01 -.864E+02   -.104E+03 0.207E+02 0.114E+03   0.148E+02 -.113E+02 -.271E+02   -.130E-03 0.591E-04 0.265E-02
   0.853E+02 0.354E+01 -.106E+03   -.102E+03 0.678E+01 0.135E+03   0.164E+02 -.103E+02 -.281E+02   -.543E-04 -.488E-04 -.147E-02
   0.535E+02 -.792E+02 0.980E+02   -.541E+02 0.994E+02 -.125E+03   0.588E+00 -.202E+02 0.271E+02   -.108E-04 0.628E-04 -.124E-02
   0.578E+02 -.745E+02 0.104E+03   -.568E+02 0.937E+02 -.132E+03   -.113E+01 -.191E+02 0.282E+02   0.122E-03 -.595E-03 0.300E-02
   0.505E+02 -.796E+02 0.979E+02   -.506E+02 0.992E+02 -.124E+03   0.110E+00 -.197E+02 0.265E+02   -.107E-03 0.151E-03 -.139E-02
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.941E+02 0.132E+03   0.142E+01 0.193E+02 -.272E+02   -.426E-04 0.716E-04 -.103E-02
   -.426E+02 0.813E+02 -.811E+02   0.398E+02 -.100E+03 0.107E+03   0.282E+01 0.190E+02 -.262E+02   0.166E-04 -.104E-03 0.254E-02
   -.459E+02 0.750E+02 -.106E+03   0.450E+02 -.946E+02 0.134E+03   0.985E+00 0.197E+02 -.282E+02   0.116E-03 0.150E-04 -.153E-02
   0.411E+02 0.854E+02 0.980E+02   -.577E+02 -.975E+02 -.125E+03   0.167E+02 0.121E+02 0.268E+02   -.268E-04 -.174E-04 -.129E-02
   0.470E+02 0.822E+02 0.104E+03   -.641E+02 -.927E+02 -.130E+03   0.171E+02 0.103E+02 0.263E+02   0.308E-03 0.131E-02 0.275E-02
   0.451E+02 0.827E+02 0.950E+02   -.622E+02 -.929E+02 -.121E+03   0.171E+02 0.102E+02 0.261E+02   -.800E-04 -.168E-03 -.141E-02
   -.441E+02 -.751E+02 -.104E+03   0.617E+02 0.841E+02 0.131E+03   -.176E+02 -.893E+01 -.270E+02   -.431E-04 -.802E-04 -.104E-02
   -.512E+02 -.603E+02 -.913E+02   0.684E+02 0.682E+02 0.117E+03   -.172E+02 -.793E+01 -.257E+02   0.257E-03 0.727E-03 0.264E-02
   -.425E+02 -.790E+02 -.105E+03   0.601E+02 0.885E+02 0.133E+03   -.176E+02 -.944E+01 -.280E+02   -.501E-04 0.299E-04 -.151E-02
   -.654E+02 -.236E+02 -.503E+01   0.911E+02 0.427E+02 0.537E+01   -.257E+02 -.191E+02 -.339E+00   0.176E-04 0.673E-05 -.587E-03
   -.708E+02 -.246E+02 0.488E+01   0.965E+02 0.445E+02 -.423E+01   -.257E+02 -.199E+02 -.615E+00   0.111E-04 0.110E-03 0.152E-02
   -.640E+02 -.237E+02 -.545E+01   0.899E+02 0.426E+02 0.604E+01   -.259E+02 -.189E+02 -.587E+00   -.120E-03 -.225E-03 -.962E-03
   0.641E+02 0.245E+02 0.147E+00   -.901E+02 -.434E+02 -.355E+00   0.260E+02 0.189E+02 0.203E+00   -.716E-05 -.943E-04 -.108E-02
   0.719E+02 0.245E+02 0.827E+01   -.968E+02 -.450E+02 -.918E+01   0.249E+02 0.205E+02 0.923E+00   -.203E-03 0.285E-04 0.199E-02
   0.634E+02 0.239E+02 -.169E+01   -.891E+02 -.431E+02 0.177E+01   0.257E+02 0.192E+02 -.838E-01   0.523E-05 0.120E-04 -.879E-03
   0.522E+02 -.414E+02 -.488E+01   -.816E+02 0.542E+02 0.500E+01   0.294E+02 -.128E+02 -.124E+00   -.119E-04 0.250E-05 -.579E-03
   0.563E+02 -.326E+02 0.488E+01   -.860E+02 0.454E+02 -.511E+01   0.298E+02 -.128E+02 0.257E+00   0.657E-04 0.667E-04 0.145E-02
   0.510E+02 -.458E+02 -.367E+01   -.803E+02 0.587E+02 0.430E+01   0.293E+02 -.129E+02 -.632E+00   0.256E-03 -.372E-04 -.958E-03
   -.522E+02 0.482E+02 -.133E+01   0.813E+02 -.609E+02 0.105E+01   -.291E+02 0.127E+02 0.274E+00   0.138E-03 0.200E-04 -.111E-02
   -.546E+02 0.295E+02 0.927E+01   0.853E+02 -.402E+02 -.999E+01   -.307E+02 0.107E+02 0.742E+00   0.100E-03 0.317E-03 0.204E-02
   -.528E+02 0.433E+02 -.211E+01   0.823E+02 -.560E+02 0.210E+01   -.295E+02 0.127E+02 0.764E-02   -.267E-04 -.142E-04 -.892E-03
   0.112E+02 0.661E+02 -.642E+00   -.747E+01 -.979E+02 0.412E+00   -.371E+01 0.318E+02 0.228E+00   0.681E-05 -.570E-05 -.572E-03
   -.452E+01 0.648E+02 0.131E+02   0.951E+01 -.966E+02 -.133E+02   -.495E+01 0.318E+02 0.221E+00   -.140E-03 0.374E-05 0.148E-02
   0.111E+02 0.681E+02 -.346E+01   -.744E+01 -.999E+02 0.370E+01   -.365E+01 0.318E+02 -.245E+00   -.131E-03 0.269E-03 -.922E-03
   -.903E+01 -.695E+02 -.941E+01   0.551E+01 0.101E+03 0.100E+02   0.353E+01 -.320E+02 -.616E+00   -.227E-04 0.915E-04 -.107E-02
   -.857E+00 -.667E+02 0.302E+01   -.495E+01 0.984E+02 -.320E+01   0.582E+01 -.318E+02 0.187E+00   -.129E-03 0.209E-03 0.202E-02
   -.103E+02 -.668E+02 -.417E+01   0.646E+01 0.987E+02 0.455E+01   0.379E+01 -.319E+02 -.378E+00   0.207E-04 -.611E-05 -.875E-03
   -.859E+02 0.126E+02 0.170E+00   0.114E+03 0.217E+01 -.111E+01   -.285E+02 -.148E+02 0.939E+00   0.300E-04 0.357E-04 -.472E-03
   -.846E+02 0.514E+01 0.302E+02   0.113E+03 0.101E+02 -.339E+02   -.281E+02 -.152E+02 0.371E+01   -.117E-04 0.282E-04 0.122E-02
   -.870E+02 0.122E+02 -.822E+00   0.116E+03 0.276E+01 0.934E-01   -.285E+02 -.150E+02 0.736E+00   0.672E-04 0.486E-04 -.798E-03
   0.846E+02 -.158E+02 -.146E+01   -.113E+03 0.105E+01 0.648E+00   0.285E+02 0.147E+02 0.829E+00   0.343E-04 0.162E-04 -.997E-03
   0.647E+02 0.418E+01 -.103E+02   -.907E+02 -.210E+02 0.122E+02   0.261E+02 0.167E+02 -.191E+01   -.171E-03 -.992E-04 0.177E-02
   0.857E+02 -.138E+02 -.618E-01   -.114E+03 -.101E+01 -.368E+00   0.284E+02 0.148E+02 0.434E+00   0.329E-04 0.510E-04 -.787E-03
   0.325E+02 -.802E+02 0.165E+01   -.596E+02 0.974E+02 -.273E+01   0.270E+02 -.172E+02 0.109E+01   -.391E-04 0.194E-05 -.471E-03
   0.385E+02 -.731E+02 0.154E+02   -.658E+02 0.900E+02 -.181E+02   0.274E+02 -.169E+02 0.271E+01   0.143E-03 -.108E-03 0.126E-02
   0.330E+02 -.824E+02 0.179E+01   -.602E+02 0.998E+02 -.284E+01   0.272E+02 -.174E+02 0.107E+01   -.697E-04 0.560E-04 -.849E-03
   -.335E+02 0.845E+02 -.841E+00   0.607E+02 -.102E+03 0.194E-01   -.272E+02 0.176E+02 0.840E+00   -.648E-04 0.134E-04 -.101E-02
   -.464E+02 0.587E+02 -.210E+01   0.742E+02 -.728E+02 0.359E+01   -.278E+02 0.141E+02 -.149E+01   0.208E-03 -.123E-03 0.173E-02
   -.311E+02 0.810E+02 -.301E+01   0.581E+02 -.983E+02 0.291E+01   -.270E+02 0.172E+02 0.104E+00   -.366E-04 -.923E-05 -.787E-03
   0.550E+02 0.679E+02 -.454E+01   -.565E+02 -.100E+03 0.422E+01   0.147E+01 0.321E+02 0.321E+00   0.155E-04 -.397E-04 -.488E-03
   0.622E+02 0.737E+02 0.269E+01   -.643E+02 -.106E+03 -.266E+01   0.208E+01 0.322E+02 -.105E-01   0.799E-04 0.169E-03 0.130E-02
   0.542E+02 0.680E+02 -.217E+01   -.556E+02 -.100E+03 0.206E+01   0.145E+01 0.322E+02 0.137E+00   -.655E-05 -.950E-04 -.890E-03
   -.533E+02 -.665E+02 0.929E+01   0.547E+02 0.984E+02 -.117E+02   -.142E+01 -.319E+02 0.243E+01   0.239E-04 0.273E-04 -.108E-02
   -.407E+02 -.580E+02 0.112E+02   0.403E+02 0.894E+02 -.121E+02   0.360E+00 -.315E+02 0.839E+00   0.927E-04 0.112E-03 0.194E-02
   -.547E+02 -.680E+02 0.144E+01   0.561E+02 0.100E+03 -.222E+01   -.139E+01 -.320E+02 0.776E+00   0.168E-04 -.708E-04 -.798E-03
   -.175E+00 0.269E+00 0.272E+02   0.214E+00 -.245E-01 -.601E+02   -.386E-01 -.244E+00 0.329E+02   -.331E-05 0.246E-06 -.672E-03
   -.284E+02 -.632E+02 0.136E+02   0.392E+02 0.890E+02 -.291E+02   -.108E+02 -.257E+02 0.153E+02   -.782E-03 -.182E-02 0.318E-02
   0.526E+00 0.119E+01 0.404E+02   -.722E+00 -.124E+01 -.733E+02   0.196E+00 0.589E-01 0.329E+02   0.313E-05 -.390E-05 -.135E-02
   0.758E+00 -.102E+01 0.204E+02   -.592E+00 0.202E+01 -.533E+02   -.169E+00 -.101E+01 0.329E+02   -.158E-04 -.143E-04 -.154E-02
   0.144E+02 0.307E+02 -.417E+01   -.327E+02 -.659E+02 -.466E+01   0.183E+02 0.352E+02 0.885E+01   -.350E-03 -.637E-03 0.385E-02
   -.232E-01 0.446E+00 0.308E+02   -.280E-01 -.415E+00 -.637E+02   0.510E-01 -.299E-01 0.329E+02   0.363E-05 0.115E-04 -.919E-03
   0.105E+03 0.449E+02 -.348E+01   -.104E+03 -.458E+02 0.352E+01   -.192E+01 0.824E+00 -.254E-01   0.687E-05 -.738E-06 -.917E-03
   0.106E+03 0.589E+02 0.891E+01   -.104E+03 -.587E+02 -.916E+01   -.255E+01 -.263E+00 0.249E+00   0.195E-03 0.500E-03 0.231E-02
   0.109E+03 0.499E+02 0.122E+02   -.107E+03 -.506E+02 -.115E+02   -.190E+01 0.744E+00 -.729E+00   -.144E-03 -.368E-03 -.148E-02
   -.109E+03 -.477E+02 -.757E+01   0.107E+03 0.485E+02 0.718E+01   0.198E+01 -.785E+00 0.405E+00   -.805E-04 -.275E-03 -.173E-02
   -.112E+03 -.556E+02 0.534E+01   0.109E+03 0.547E+02 -.490E+01   0.275E+01 0.916E+00 -.445E+00   -.452E-04 0.478E-04 0.330E-02
   -.108E+03 -.487E+02 0.752E+01   0.106E+03 0.495E+02 -.702E+01   0.198E+01 -.764E+00 -.499E+00   0.232E-04 0.385E-04 -.152E-02
   -.953E+02 0.700E+02 -.183E+01   0.950E+02 -.679E+02 0.186E+01   0.319E+00 -.213E+01 -.276E-01   0.913E-05 0.119E-04 -.929E-03
   -.898E+02 0.497E+02 0.137E+02   0.898E+02 -.480E+02 -.143E+02   0.181E-01 -.173E+01 0.579E+00   -.132E-03 -.186E-03 0.242E-02
   -.955E+02 0.719E+02 0.125E+02   0.954E+02 -.699E+02 -.118E+02   0.133E+00 -.204E+01 -.694E+00   0.465E-03 0.495E-04 -.152E-02
   0.896E+02 -.757E+02 -.828E+01   -.894E+02 0.736E+02 0.789E+01   -.192E+00 0.213E+01 0.403E+00   0.242E-03 0.107E-04 -.178E-02
   0.131E+03 -.731E+02 0.768E+01   -.128E+03 0.707E+02 -.740E+01   -.358E+01 0.244E+01 -.297E+00   0.646E-04 -.209E-03 0.350E-02
   0.954E+02 -.693E+02 0.583E+01   -.951E+02 0.672E+02 -.533E+01   -.307E+00 0.208E+01 -.492E+00   -.516E-04 0.552E-05 -.154E-02
   -.111E+02 -.118E+03 -.746E+00   0.948E+01 0.117E+03 0.834E+00   0.162E+01 0.134E+01 -.784E-01   -.274E-04 -.361E-05 -.934E-03
   0.175E+02 -.104E+03 0.111E+02   -.182E+02 0.102E+03 -.117E+02   0.660E+00 0.129E+01 0.570E+00   -.100E-03 -.193E-03 0.244E-02
   -.995E+01 -.118E+03 0.138E+02   0.830E+01 0.117E+03 -.132E+02   0.164E+01 0.119E+01 -.681E+00   -.289E-03 0.361E-03 -.154E-02
   0.141E+02 0.114E+03 -.145E+02   -.123E+02 -.113E+03 0.139E+02   -.175E+01 -.128E+01 0.608E+00   -.228E-03 0.186E-03 -.177E-02
   -.264E+02 0.133E+03 0.828E+01   0.257E+02 -.129E+03 -.816E+01   0.554E+00 -.379E+01 -.124E+00   -.313E-04 0.145E-03 0.345E-02
   0.123E+02 0.118E+03 0.596E+01   -.107E+02 -.117E+03 -.544E+01   -.164E+01 -.131E+01 -.504E+00   0.271E-04 -.325E-04 -.150E-02
   0.194E+00 0.298E+01 -.606E+02   0.125E+00 -.306E+01 0.601E+02   -.313E+00 0.581E-01 0.489E+00   -.603E-04 -.218E-04 -.108E-03
   -.784E+01 0.415E+01 -.458E+02   0.761E+01 -.416E+01 0.464E+02   0.241E+00 -.217E-02 -.582E+00   0.133E-03 -.108E-03 0.535E-03
   0.134E+01 0.125E+01 -.552E+02   -.129E+01 -.122E+01 0.556E+02   -.496E-01 -.236E-01 -.334E+00   -.123E-05 -.155E-04 -.692E-03
   0.261E+01 0.149E+02 0.402E+02   -.256E+01 -.146E+02 -.409E+02   -.692E-01 -.288E+00 0.710E+00   0.432E-04 0.486E-04 -.403E-03
   0.111E+01 -.418E+01 0.609E+02   -.136E+01 0.419E+01 -.602E+02   0.242E+00 -.368E-02 -.712E+00   -.954E-04 0.693E-04 0.790E-03
   -.329E+00 -.127E+00 0.491E+02   0.354E+00 0.125E+00 -.491E+02   -.257E-01 0.319E-02 -.441E-01   -.228E-05 -.107E-05 -.656E-03
   0.473E+01 0.158E+01 -.660E+02   -.460E+01 -.157E+01 0.658E+02   -.125E+00 -.139E-01 0.189E+00   0.885E-05 -.238E-05 -.187E-02
   0.630E+01 -.137E+02 -.419E+02   -.658E+01 0.135E+02 0.415E+02   0.255E+00 0.212E+00 0.403E+00   0.604E-04 0.752E-04 0.427E-02
   0.817E+00 0.176E+01 -.428E+02   -.802E+00 -.174E+01 0.438E+02   -.115E-01 -.217E-01 -.924E+00   -.131E-04 -.114E-04 -.237E-02
   -.579E+01 0.199E+01 0.403E+02   0.577E+01 -.201E+01 -.407E+02   0.220E-01 0.166E-01 0.441E+00   0.100E-04 -.149E-04 -.186E-02
   -.134E+02 0.223E+02 0.529E+02   0.133E+02 -.220E+02 -.538E+02   0.518E-01 -.270E+00 0.900E+00   0.565E-04 -.869E-04 0.434E-02
   -.168E+01 -.216E+01 0.614E+02   0.162E+01 0.215E+01 -.607E+02   0.505E-01 0.827E-02 -.643E+00   -.705E-05 -.210E-04 -.236E-02
   0.102E+02 0.408E+02 -.163E+01   -.112E+02 -.401E+02 0.177E+01   0.990E+00 -.761E+00 -.101E+00   0.117E-04 0.227E-04 -.370E-03
   0.730E+01 0.294E+02 0.143E+02   -.838E+01 -.288E+02 -.142E+02   0.113E+01 -.561E+00 -.690E-01   -.658E-04 -.199E-03 0.978E-03
   0.953E+01 0.412E+02 -.261E+01   -.105E+02 -.404E+02 0.325E+01   0.910E+00 -.784E+00 -.642E+00   -.949E-04 -.893E-04 -.596E-03
   -.752E+01 -.435E+02 -.203E+01   0.857E+01 0.427E+02 0.201E+01   -.105E+01 0.828E+00 0.487E-01   -.222E-04 -.155E-04 -.756E-03
   -.205E+02 -.421E+02 0.108E-01   0.223E+02 0.410E+02 -.156E+00   -.167E+01 0.104E+01 0.380E-01   -.185E-04 -.220E-03 0.123E-02
   -.957E+01 -.418E+02 -.543E+00   0.106E+02 0.411E+02 0.921E+00   -.102E+01 0.747E+00 -.345E+00   0.263E-04 0.274E-05 -.616E-03
   -.407E+02 -.129E+02 -.127E+01   0.405E+02 0.116E+02 0.140E+01   0.188E+00 0.130E+01 -.103E+00   -.211E-04 -.558E-05 -.367E-03
   -.383E+02 -.831E+01 0.108E+02   0.383E+02 0.722E+01 -.110E+02   0.902E-02 0.110E+01 0.213E+00   0.751E-04 -.376E-06 0.101E-02
   -.408E+02 -.124E+02 -.269E+01   0.405E+02 0.112E+02 0.339E+01   0.279E+00 0.119E+01 -.686E+00   0.147E-03 -.267E-04 -.622E-03
   0.425E+02 0.141E+02 0.727E+00   -.423E+02 -.128E+02 -.732E+00   -.260E+00 -.121E+01 0.376E-01   0.461E-04 -.263E-04 -.737E-03
   0.496E+02 0.593E+01 0.204E+01   -.495E+02 -.393E+01 -.203E+01   -.101E+00 -.194E+01 -.995E-01   0.798E-04 0.588E-04 0.121E-02
   0.414E+02 0.122E+02 -.123E+01   -.413E+02 -.109E+02 0.156E+01   -.145E+00 -.126E+01 -.297E+00   -.956E-05 0.217E-04 -.623E-03
   0.316E+02 -.280E+02 -.308E+01   -.304E+02 0.285E+02 0.322E+01   -.115E+01 -.482E+00 -.108E+00   0.141E-04 -.171E-04 -.365E-03
   0.280E+02 -.220E+02 0.434E+01   -.274E+02 0.223E+02 -.503E+01   -.659E+00 -.470E+00 0.623E+00   0.648E-05 0.297E-03 0.954E-03
   0.310E+02 -.315E+02 -.131E+01   -.298E+02 0.319E+02 0.188E+01   -.123E+01 -.388E+00 -.573E+00   -.140E-04 0.137E-03 -.659E-03
   -.307E+02 0.297E+02 -.108E+01   0.295E+02 -.303E+02 0.100E+01   0.126E+01 0.564E+00 0.104E+00   0.237E-04 0.811E-04 -.849E-03
   -.239E+02 0.261E+02 0.848E+01   0.229E+02 -.273E+02 -.789E+01   0.913E+00 0.103E+01 -.618E+00   0.608E-04 0.482E-03 0.139E-02
   -.318E+02 0.293E+02 -.128E+01   0.306E+02 -.298E+02 0.174E+01   0.119E+01 0.504E+00 -.411E+00   -.213E-04 -.261E-04 -.626E-03
   0.710E+00 0.129E+01 -.777E+02   -.775E+00 -.152E+01 0.856E+02   0.502E-01 0.219E+00 -.785E+01   -.781E-05 -.167E-04 -.905E-04
   -.973E+01 -.164E+02 -.718E+02   0.112E+02 0.191E+02 0.793E+02   -.137E+01 -.247E+01 -.762E+01   -.393E-04 -.751E-04 0.229E-03
   -.140E+00 0.296E-01 -.757E+02   0.152E+00 -.331E-01 0.835E+02   -.123E-01 0.138E-02 -.785E+01   0.625E-07 0.102E-05 -.831E-04
   0.722E-01 0.527E+00 -.755E+02   -.876E-01 -.582E+00 0.833E+02   0.130E-01 0.515E-01 -.786E+01   -.139E-05 -.350E-06 -.187E-03
   -.174E+02 -.311E+02 0.528E+02   0.196E+02 0.358E+02 -.588E+02   -.229E+01 -.467E+01 0.586E+01   -.999E-05 -.144E-04 0.512E-03
   -.200E+00 0.320E+00 -.750E+02   0.229E+00 -.342E+00 0.829E+02   -.272E-01 0.267E-01 -.785E+01   0.148E-05 0.212E-05 -.274E-03
   0.166E+02 0.334E+02 -.406E+02   -.189E+02 -.391E+02 0.447E+02   0.245E+01 0.592E+01 -.404E+01   -.450E-04 -.113E-03 0.412E-03
 -----------------------------------------------------------------------------------------------
   -.214E+01 -.743E+01 -.116E+03   -.171E-12 -.142E-12 -.334E-12   0.214E+01 0.743E+01 0.116E+03   -.778E-03 0.629E-03 0.381E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84492      0.70541      0.42489        -0.003586      0.005232     -0.012629
      2.66200      0.62112      7.41397         0.051916     -0.015179      0.008380
      2.82828      0.68583     14.23820         0.026740     -0.000496      0.015031
      1.88382      7.55011      6.39585         0.014822      0.002366     -0.013634
      2.00451      7.57641     13.27062         0.079550     -0.005559      0.022029
      1.88697      7.55848     20.20721        -0.003460      0.007913     -0.016199
      7.57431      2.12556      0.43689        -0.003709     -0.005050     -0.010325
      7.70532      2.06622      7.42227        -0.013345      0.051250      0.017466
      7.53094      2.10974     14.26271        -0.035662      0.018175      0.020548
     -2.63779      6.12309      6.35894        -0.022855      0.005995     -0.014806
     -2.84327      6.21048     13.24756        -0.021994      0.056044      0.024281
     -2.70407      6.14035     20.19606        -0.007861     -0.007991     -0.017662
      3.95542      5.47399      0.42031         0.005824     -0.001233     -0.011772
      3.97565      5.46434      7.33604        -0.041472     -0.078836      0.021265
      3.94077      5.43356     14.23908        -0.009956     -0.049784     -0.001253
      0.84748      2.96243      6.42701        -0.006787     -0.040437      0.007724
      0.79644      2.74355     13.30552        -0.041780     -0.072286      0.062771
      0.83690      2.88807     20.21209         0.011840      0.005298     -0.008623
      1.95113      7.63577      3.89606         0.001449     -0.009661     -0.011899
      1.85836      7.53712     10.77214         0.065876      0.029334      0.067410
      1.93360      7.59666     17.70626         0.000150     -0.007539     -0.013880
      2.93270      0.74638      2.92716         0.004549     -0.009352     -0.014622
      2.96095      0.75539      9.89159         0.072372     -0.003967      0.018637
      2.89130      0.71301     16.74106         0.006548     -0.011262     -0.007082
     -2.72171      6.16832      3.86038         0.003868      0.007709     -0.012952
     -2.68042      6.14081     10.76027        -0.048053      0.019607      0.041254
     -2.74051      6.15106     17.69393         0.004814      0.006514     -0.015759
      7.47062      2.17113      2.93643         0.003015      0.007188     -0.011462
      7.38729      2.19624      9.89323        -0.061394      0.023280      0.011371
      7.46110      2.15603     16.76037        -0.004499      0.007519      0.001770
      0.84660      2.74764      3.92418        -0.012730     -0.004979     -0.003625
      0.77547      2.66167     10.84263        -0.037418     -0.204043      0.073812
      0.82491      2.81236     17.71211        -0.011548     -0.000888     -0.003688
      3.97385      5.42548      2.92213        -0.011619      0.002794     -0.012868
      3.95550      5.46438      9.84328         0.036036     -0.024016      0.047110
      3.95844      5.41131     16.74482        -0.002147      0.016787     -0.015816
     -0.82619      4.03947      1.68831        -0.001769      0.000607     -0.000520
     -0.83282      4.04278      8.66581         0.013857      0.010017      0.038700
     -0.84468      4.01856     15.50063        -0.000761      0.002097      0.006764
      5.64890      4.26855      5.10903        -0.007524      0.000813     -0.005418
      5.64194      4.23044     12.00186         0.038522     -0.009692      0.018346
      5.63062      4.25180     18.94389        -0.004013      0.001092     -0.008127
      1.72568      5.54940      1.67978        -0.002530     -0.000718     -0.002542
      1.72442      5.56580      8.58136        -0.000359      0.004799      0.031736
      1.71328      5.52954     15.49909        -0.006742      0.001829     -0.006355
      3.07882      2.76144      5.15732        -0.009410     -0.010550     -0.004263
      3.05439      2.74100     12.04236        -0.053269     -0.041578      0.025309
      3.07057      2.75751     18.94155         0.001762     -0.000933     -0.004078
     -0.84781      7.01408      1.65845         0.000344     -0.001557     -0.003084
     -0.88149      7.00580      8.59967         0.046156     -0.003744     -0.001313
     -0.87818      6.98582     15.47468         0.008339     -0.013094     -0.003586
      5.67356      1.31750      5.17444         0.003944      0.001992      0.000285
      5.62764      1.25822     12.05639         0.017909     -0.000561      0.006445
      5.64463      1.29048     18.95742        -0.001180      0.001693     -0.003456
      5.04159      1.05182      1.61615         0.001268      0.001062      0.001815
      4.96327      1.05797      8.43714         0.046838     -0.003505     -0.019455
      5.01549      1.02377     15.43702         0.018656     -0.000828      0.006189
     -0.23927      7.28516      5.10110         0.010035     -0.001501      0.014655
     -0.19883      7.19765     12.13492         0.054935     -0.031718     -0.001263
     -0.24423      7.25182     18.91912        -0.000737     -0.000044      0.003687
      6.16534      3.85298      1.61906        -0.003024      0.000511      0.002719
      6.17458      3.82714      8.46666         0.002363      0.044117     -0.021327
      6.14854      3.84412     15.44083        -0.015458      0.020228      0.020569
     -1.34159      4.43090      5.06450        -0.005404      0.008412      0.017572
     -1.37523      4.50110     12.11672         0.020467      0.056261     -0.002395
     -1.36334      4.44308     18.92578        -0.001720     -0.000185      0.002356
      3.16321      3.42309      1.65003         0.001088     -0.001265      0.005366
      3.14726      3.43496      8.59543        -0.060881     -0.010654      0.026949
      3.14665      3.40109     15.47470        -0.008772     -0.016474      0.024435
      1.63574      4.88218      5.03638        -0.013420     -0.018948      0.025059
      1.55083      4.78602     12.01948        -0.061675     -0.079780     -0.037982
      1.62626      4.87810     18.90687         0.001884      0.000205      0.001180
      0.01463      0.01518      1.90685        -0.000081      0.000162     -0.014034
      4.68820      8.10428      9.08831         0.067044      0.115078     -0.241515
      4.76819      8.27333     15.71406         0.000335      0.004461     -0.027398
      0.01807      0.00697      5.35898        -0.003384     -0.006144     -0.004516
      9.50987     -0.02502     12.14071         0.044064      0.044417      0.024651
      0.00656      0.00965     19.16910        -0.000172      0.000197     -0.013944
      1.20451      2.08752      1.66516         0.000798     -0.000380      0.012363
      1.13838      2.05113      8.58756        -0.065491     -0.145048     -0.000264
      1.19573      2.07153     15.54471         0.001368     -0.015241      0.024885
      3.58615      6.22237      5.08595        -0.005619     -0.017464      0.015114
      3.50135      6.04850     12.05484        -0.009829     -0.052861      0.001052
      3.58337      6.20981     18.95321         0.001822      0.000595      0.004095
      7.17330      0.01723      1.65707         0.000041     -0.000689      0.007929
      7.11623      0.01816      8.55942        -0.012360      0.013600     -0.053189
      7.15587      0.00176     15.52384         0.016507      0.003345     -0.001088
      2.39578      0.01979      5.08307         0.003386      0.000903      0.011394
      2.62150     -0.02466     12.03963         0.053318      0.033137     -0.007477
      2.39960      0.00810     18.95425        -0.000448     -0.001738      0.007185
     -3.56950      6.21545      1.64493        -0.000216      0.000092      0.008775
     -3.44637      6.20216      8.50426        -0.055627      0.001838     -0.040399
      5.96664      6.20538     15.51258        -0.008457      0.017042     -0.009470
     -1.18135      2.07145      5.09997        -0.000795      0.003660      0.009448
      8.10957      2.26411     12.06068        -0.114175      0.042469     -0.001351
     -1.19103      2.08181     18.96152        -0.000581     -0.000250      0.011677
      0.03242      5.51644      6.81625         0.006304     -0.017687      0.018944
      0.01551      5.48453     13.83388         0.008692     -0.019543      0.004152
      0.01832      5.52213     20.68319        -0.000236     -0.000922      0.009786
      4.76026      2.84949      6.79266        -0.025854      0.010988      0.002222
      4.74709      2.77420     13.77407        -0.011999     -0.002177      0.006772
      4.77455      2.78176     20.65802        -0.000552      0.001408      0.007798
      4.80123      2.76243      3.37959        -0.001424     -0.002312      0.007501
      4.77602      2.72458     10.26007        -0.029751      0.016665     -0.021948
      4.78747      2.75579     17.24502         0.003168     -0.004662      0.009022
      0.00252      5.56260      3.35472         0.000470     -0.001097      0.015217
     -0.00029      5.57235     10.28750         0.001759      0.015691     -0.013371
     -0.00944      5.52605     17.23215        -0.002994      0.003698      0.010454
      3.68806      0.27249      1.65533        -0.004108     -0.000941      0.033654
      3.62767      0.26131      8.57396         0.052941     -0.020059     -0.032906
      3.66202      0.24603     15.48160        -0.022431      0.007537     -0.004045
      1.12003      8.05505      5.13871        -0.003895     -0.009721      0.019049
      1.13868      8.00599     12.06356         0.108062     -0.028943     -0.105672
      1.10918      8.03203     18.95190         0.003302     -0.005321      0.032390
      7.51609      3.06931      1.66934         0.001727     -0.001300      0.032676
      7.52571      3.05704      8.60172        -0.037617      0.017371     -0.043977
      7.49381      3.05538     15.50130        -0.003800     -0.019395      0.015032
     -2.68551      5.22521      5.09142        -0.000955      0.007005      0.031976
     -2.74488      5.25684     12.03371        -0.021551      0.058556     -0.085568
     -2.71588      5.22530     18.94422        -0.001653      0.004978      0.031112
      3.16924      4.98521      1.66887         0.001830      0.003099      0.034582
      3.16668      4.99927      8.57666        -0.045674     -0.083630     -0.064368
      3.15579      4.96218     15.50077         0.018170      0.006336     -0.007064
      1.63129      3.32173      5.13176         0.000241     -0.007364      0.022599
      1.58040      3.22165     12.05533        -0.005369     -0.137667     -0.025396
      1.62496      3.31616     18.94751        -0.003903      0.002627      0.039732
     -4.76392      8.25198      6.33623        -0.015088     -0.018337      0.046622
      0.14202      0.30861     13.04682         0.072075      0.227585     -0.123733
      0.00810      0.00925     20.14791         0.000124     -0.002088      0.007233
      0.01307      0.00845      2.88495        -0.002434     -0.003501      0.007716
      0.26628      0.59933     11.43619        -0.053190      0.056174     -0.108514
      4.77202      8.27065     16.69328         0.002603      0.004385      0.022129
      4.37022      7.33024      9.61093         0.084350      0.272536      0.058997
 -----------------------------------------------------------------------------------
    total drift:                                0.001251      0.000581     -0.004640


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.24294458 eV

  energy  without entropy=     -941.24294458  energy(sigma->0) =     -941.24294458
 
 d Force = 0.1268805E-01[ 0.878E-02, 0.166E-01]  d Energy = 0.1269083E-01-0.279E-05
 d Force = 0.6417257E+00[ 0.620E+00, 0.664E+00]  d Ewald  = 0.6417267E+00-0.985E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.10: real time    0.10


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.43387     -4.10158     -0.38693
     -4.10158    -51.27618     -0.71045
     -0.38693     -0.71045    -50.45452
  FORCES: max atom, RMS     0.291327    0.066163
  FORCE total and by dimension    0.763031    0.272536
  Stress total and by dimension   86.923530   51.276184
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.281E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1423
 eigenvalue spectrum of G is  0.1156  4.1690


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.03: real time    0.03

 real space projection operators:
  total allocation   :      61455.23 KBytes
  max/ min on nodes  :       5755.24       4784.95

    ORTHCH:  cpu time    0.28: real time    0.28
     LOOP+:  cpu time   13.17: real time   13.27


----------------------------------------- Iteration   20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.03: real time    0.03
     EDDAV:  cpu time    1.76: real time    1.77
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.89: real time    1.90

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.1124283E-01  (-0.1310085E+00)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8785387 magnetization 

 Broyden mixing:
  rms(total) = 0.36441E-01    rms(broyden)= 0.36351E-01
  rms(prec ) = 0.37025E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.63310789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75826084
  PAW double counting   =    101764.88925581  -101761.28419524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12894840
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25418755 eV

  energy without entropy =     -941.25418755  energy(sigma->0) =     -941.25418755


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.19

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3271736E-02  (-0.3965454E-02)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8788444 magnetization 

 Broyden mixing:
  rms(total) = 0.14429E-01    rms(broyden)= 0.14397E-01
  rms(prec ) = 0.15159E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0369
  1.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.51310208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.74833762
  PAW double counting   =    101768.58258091  -101764.97769892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.24212414
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25745929 eV

  energy without entropy =     -941.25745929  energy(sigma->0) =     -941.25745929


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.24
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.32

 eigenvalue-minimisations  :  4888
 total energy-change (2. order) : 0.4149472E-03  (-0.1243318E-03)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8786539 magnetization 

 Broyden mixing:
  rms(total) = 0.82147E-02    rms(broyden)= 0.82099E-02
  rms(prec ) = 0.86817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5842
  1.0016  2.1668

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.56270613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75085229
  PAW double counting   =    101768.71666441  -101765.11087165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.19553060
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25704434 eV

  energy without entropy =     -941.25704434  energy(sigma->0) =     -941.25704434


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.24: real time    0.24
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.21

 eigenvalue-minimisations  :  4275
 total energy-change (2. order) : 0.8713105E-04  (-0.9056625E-04)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8783077 magnetization 

 Broyden mixing:
  rms(total) = 0.26089E-02    rms(broyden)= 0.26048E-02
  rms(prec ) = 0.28326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4004
  2.0823  1.0594  1.0594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.60750116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75285972
  PAW double counting   =    101768.58700552  -101764.97939848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.15447014
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25695721 eV

  energy without entropy =     -941.25695721  energy(sigma->0) =     -941.25695721


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.24
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.09: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.55

 eigenvalue-minimisations  :  6007
 total energy-change (2. order) : 0.2676281E-04  (-0.9312685E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8784337 magnetization 

 Broyden mixing:
  rms(total) = 0.10185E-02    rms(broyden)= 0.10175E-02
  rms(prec ) = 0.11261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3788
  2.3576  1.0947  1.0947  0.9683

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.58639287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75124558
  PAW double counting   =    101768.48370840  -101764.87540953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17462935
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25693045 eV

  energy without entropy =     -941.25693045  energy(sigma->0) =     -941.25693045


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.25: real time    0.25
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.51

 eigenvalue-minimisations  :  5629
 total energy-change (2. order) : 0.5210750E-06  (-0.1699073E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8784136 magnetization 

 Broyden mixing:
  rms(total) = 0.53878E-03    rms(broyden)= 0.53852E-03
  rms(prec ) = 0.60783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5104
  2.6328  1.6463  1.0918  1.0918  1.0895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.58847419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75129285
  PAW double counting   =    101768.39682792  -101764.78817033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17295350
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25692992 eV

  energy without entropy =     -941.25692992  energy(sigma->0) =     -941.25692992


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4890
 total energy-change (2. order) : 0.2729794E-06  (-0.8181742E-06)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8784136 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.92385314
  -Hartree energ DENC   =    -17305.59024286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75138145
  PAW double counting   =    101768.29729168  -101764.68829827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17160898
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.25692965 eV

  energy without entropy =     -941.25692965  energy(sigma->0) =     -941.25692965


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2441       2 -71.6054       3 -71.6038       4 -71.3349       5 -71.7831
       6 -71.2554       7 -71.2286       8 -71.5901       9 -71.6372      10 -71.3770
      11 -71.7132      12 -71.2578      13 -71.2463      14 -71.5142      15 -71.6133
      16 -71.3223      17 -71.7838      18 -71.2498      19 -71.3055      20 -71.7893
      21 -71.3283      22 -71.2311      23 -71.6485      24 -71.4523      25 -71.3375
      26 -71.7381      27 -71.3240      28 -71.2175      29 -71.6844      30 -71.4697
      31 -71.2916      32 -71.9144      33 -71.3399      34 -71.2281      35 -71.6908
      36 -71.4663      37 -71.4590      38 -71.8130      39 -71.7636      40 -71.5843
      41 -72.0269      42 -71.5187      43 -71.4648      44 -71.7415      45 -71.7750
      46 -71.5825      47 -71.9975      48 -71.5229      49 -71.4697      50 -71.8239
      51 -71.7400      52 -71.5558      53 -72.0895      54 -71.5170      55 -71.4413
      56 -71.8156      57 -71.7131      58 -71.5365      59 -72.1415      60 -71.4980
      61 -71.4292      62 -71.8103      63 -71.7312      64 -71.5463      65 -72.0511
      66 -71.4978      67 -71.4409      68 -71.7560      69 -71.7379      70 -71.5370
      71 -72.0911      72 -71.4991      73 -70.9120      74 -70.9611      75 -71.1781
      76 -71.0587      77 -74.7002      78 -70.9653      79 -44.3303      80 -44.9774
      81 -44.5281      82 -44.4356      83 -45.1213      84 -44.3832      85 -44.3241
      86 -44.6026      87 -44.5642      88 -44.4569      89 -45.0606      90 -44.3808
      91 -44.3147      92 -44.7037      93 -44.5712      94 -44.4537      95 -45.1051
      96 -44.3728      97 -44.8887      98 -44.9590      99 -44.6585     100 -44.7042
     101 -44.9863     102 -44.5637     103 -44.7096     104 -45.1051     105 -44.8142
     106 -44.5816     107 -45.0329     108 -44.7136     109 -86.2809     110 -86.6592
     111 -86.5639     112 -86.3693     113 -86.8666     114 -86.3348     115 -86.2721
     116 -86.6561     117 -86.5809     118 -86.3906     119 -86.8058     120 -86.3343
     121 -86.2809     122 -86.6175     123 -86.5792     124 -86.3737     125 -86.8783
     126 -86.3373     127 -35.7772     128 -38.2995     129 -35.6719     130 -35.6345
     131 -38.1537     132 -35.8645     133 -35.6578
 
 
 
 E-fermi :   2.2892     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2516      2.00000
      2     -36.2477      2.00000
      3     -36.2139      2.00000
      4     -36.2083      2.00000
      5     -36.1513      2.00000
      6     -36.1056      2.00000
      7     -36.0846      2.00000
      8     -36.0803      2.00000
      9     -35.9935      2.00000
     10     -35.9246      2.00000
     11     -35.8366      2.00000
     12     -35.8334      2.00000
     13     -35.8275      2.00000
     14     -35.8146      2.00000
     15     -35.7696      2.00000
     16     -35.7309      2.00000
     17     -35.7021      2.00000
     18     -35.6969      2.00000
     19     -35.6911      2.00000
     20     -35.6830      2.00000
     21     -35.6596      2.00000
     22     -35.5798      2.00000
     23     -35.5755      2.00000
     24     -35.5596      2.00000
     25     -35.5081      2.00000
     26     -35.5049      2.00000
     27     -35.4975      2.00000
     28     -35.4534      2.00000
     29     -35.4478      2.00000
     30     -35.4395      2.00000
     31     -19.3895      2.00000
     32     -18.6308      2.00000
     33     -18.5497      2.00000
     34     -18.5051      2.00000
     35     -18.3582      2.00000
     36     -18.3462      2.00000
     37     -18.3028      2.00000
     38     -18.2698      2.00000
     39     -18.2307      2.00000
     40     -18.2162      2.00000
     41     -18.1136      2.00000
     42     -18.0726      2.00000
     43     -18.0544      2.00000
     44     -18.0413      2.00000
     45     -18.0130      2.00000
     46     -18.0110      2.00000
     47     -17.9717      2.00000
     48     -17.8926      2.00000
     49     -17.8871      2.00000
     50     -17.6640      2.00000
     51     -17.5938      2.00000
     52     -17.5267      2.00000
     53     -17.4896      2.00000
     54     -17.4697      2.00000
     55     -17.4289      2.00000
     56     -17.3959      2.00000
     57     -17.3827      2.00000
     58     -17.3670      2.00000
     59     -17.3561      2.00000
     60     -17.3315      2.00000
     61     -17.2961      2.00000
     62     -17.2789      2.00000
     63     -17.2774      2.00000
     64     -17.2728      2.00000
     65     -17.2614      2.00000
     66     -17.2364      2.00000
     67     -17.2060      2.00000
     68     -17.1902      2.00000
     69     -17.1719      2.00000
     70     -17.1605      2.00000
     71     -17.1503      2.00000
     72     -17.1345      2.00000
     73     -17.1295      2.00000
     74     -17.1251      2.00000
     75     -17.0903      2.00000
     76     -17.0849      2.00000
     77     -17.0790      2.00000
     78     -17.0601      2.00000
     79     -17.0528      2.00000
     80     -17.0445      2.00000
     81     -17.0374      2.00000
     82     -17.0304      2.00000
     83     -17.0261      2.00000
     84     -16.9995      2.00000
     85     -16.9892      2.00000
     86     -16.9803      2.00000
     87     -16.9739      2.00000
     88     -16.9544      2.00000
     89     -16.9466      2.00000
     90     -16.9450      2.00000
     91     -16.9401      2.00000
     92     -16.9273      2.00000
     93     -16.9120      2.00000
     94     -16.9083      2.00000
     95     -16.8838      2.00000
     96     -16.8759      2.00000
     97     -16.8678      2.00000
     98     -16.8574      2.00000
     99     -16.8539      2.00000
    100     -16.8521      2.00000
    101     -16.8308      2.00000
    102     -16.8249      2.00000
    103     -16.8204      2.00000
    104     -16.8100      2.00000
    105     -16.8053      2.00000
    106     -16.7879      2.00000
    107     -16.7744      2.00000
    108     -16.7696      2.00000
    109     -16.7621      2.00000
    110     -16.7556      2.00000
    111     -16.7366      2.00000
    112     -16.7247      2.00000
    113     -16.7081      2.00000
    114     -16.7036      2.00000
    115     -16.6993      2.00000
    116     -16.6884      2.00000
    117     -16.6861      2.00000
    118     -16.6803      2.00000
    119     -16.6640      2.00000
    120     -16.6621      2.00000
    121     -16.6391      2.00000
    122     -16.6335      2.00000
    123     -16.6028      2.00000
    124     -16.6009      2.00000
    125     -16.5977      2.00000
    126     -16.5832      2.00000
    127     -16.5721      2.00000
    128     -16.5699      2.00000
    129     -16.5524      2.00000
    130     -16.5501      2.00000
    131     -16.5405      2.00000
    132     -16.4932      2.00000
    133     -16.4849      2.00000
    134     -16.4579      2.00000
    135     -16.4328      2.00000
    136     -16.4300      2.00000
    137     -16.4097      2.00000
    138     -16.3584      2.00000
    139     -16.3527      2.00000
    140     -15.7202      2.00000
    141     -15.6720      2.00000
    142     -15.6532      2.00000
    143     -15.6056      2.00000
    144     -15.5342      2.00000
    145     -15.4887      2.00000
    146     -15.4644      2.00000
    147     -15.4399      2.00000
    148     -15.4249      2.00000
    149     -15.3900      2.00000
    150     -15.3825      2.00000
    151     -15.3760      2.00000
    152     -15.3495      2.00000
    153     -15.3467      2.00000
    154     -15.3351      2.00000
    155     -15.3180      2.00000
    156     -15.3070      2.00000
    157     -15.2829      2.00000
    158     -15.2530      2.00000
    159     -15.2441      2.00000
    160     -15.2159      2.00000
    161     -15.1929      2.00000
    162     -15.1927      2.00000
    163     -15.1801      2.00000
    164     -15.1757      2.00000
    165     -15.1703      2.00000
    166     -15.1635      2.00000
    167     -15.1434      2.00000
    168     -15.1328      2.00000
    169     -15.1261      2.00000
    170     -15.1019      2.00000
    171     -15.0983      2.00000
    172     -15.0719      2.00000
    173     -15.0657      2.00000
    174     -15.0622      2.00000
    175     -15.0201      2.00000
    176     -14.9948      2.00000
    177     -14.9772      2.00000
    178     -14.9743      2.00000
    179     -14.9596      2.00000
    180     -14.9552      2.00000
    181     -14.9421      2.00000
    182     -14.9357      2.00000
    183     -14.9331      2.00000
    184     -14.9315      2.00000
    185     -14.8977      2.00000
    186     -14.8651      2.00000
    187     -14.8599      2.00000
    188     -14.8431      2.00000
    189     -14.8381      2.00000
    190     -14.8329      2.00000
    191     -14.7703      2.00000
    192     -14.7662      2.00000
    193     -14.7506      2.00000
    194     -14.7293      2.00000
    195     -14.6151      2.00000
    196     -14.5430      2.00000
    197     -14.5343      2.00000
    198     -14.4595      2.00000
    199      -7.3475      2.00000
    200      -5.4888      2.00000
    201      -5.2309      2.00000
    202      -5.1842      2.00000
    203      -5.1697      2.00000
    204      -5.1063      2.00000
    205      -4.9979      2.00000
    206      -4.9798      2.00000
    207      -4.9447      2.00000
    208      -4.9217      2.00000
    209      -4.9137      2.00000
    210      -4.8184      2.00000
    211      -4.7447      2.00000
    212      -4.7372      2.00000
    213      -4.6788      2.00000
    214      -4.6700      2.00000
    215      -4.6509      2.00000
    216      -4.5989      2.00000
    217      -4.5941      2.00000
    218      -3.6429      2.00000
    219      -3.3312      2.00000
    220      -3.3031      2.00000
    221      -3.2473      2.00000
    222      -3.1498      2.00000
    223      -3.1031      2.00000
    224      -3.0850      2.00000
    225      -3.0617      2.00000
    226      -3.0496      2.00000
    227      -3.0345      2.00000
    228      -2.9808      2.00000
    229      -2.9451      2.00000
    230      -2.9275      2.00000
    231      -2.9100      2.00000
    232      -2.8687      2.00000
    233      -2.8489      2.00000
    234      -2.8452      2.00000
    235      -2.8337      2.00000
    236      -2.8216      2.00000
    237      -2.8187      2.00000
    238      -2.7994      2.00000
    239      -2.7885      2.00000
    240      -2.7805      2.00000
    241      -2.7618      2.00000
    242      -2.7568      2.00000
    243      -2.7356      2.00000
    244      -2.7212      2.00000
    245      -2.6872      2.00000
    246      -2.6615      2.00000
    247      -2.6590      2.00000
    248      -2.6309      2.00000
    249      -2.6266      2.00000
    250      -2.6107      2.00000
    251      -2.6055      2.00000
    252      -2.5842      2.00000
    253      -2.5699      2.00000
    254      -2.5343      2.00000
    255      -2.5269      2.00000
    256      -2.5167      2.00000
    257      -2.4781      2.00000
    258      -2.4650      2.00000
    259      -2.4545      2.00000
    260      -2.4443      2.00000
    261      -2.3755      2.00000
    262      -2.3580      2.00000
    263      -2.3527      2.00000
    264      -2.3521      2.00000
    265      -2.3387      2.00000
    266      -2.3040      2.00000
    267      -2.2947      2.00000
    268      -2.2853      2.00000
    269      -2.2178      2.00000
    270      -2.2040      2.00000
    271      -2.2001      2.00000
    272      -2.1837      2.00000
    273      -2.1734      2.00000
    274      -2.1571      2.00000
    275      -2.1073      2.00000
    276      -1.9864      2.00000
    277      -1.8761      2.00000
    278      -1.6641      2.00000
    279      -1.3433      2.00000
    280      -1.2573      2.00000
    281      -1.0750      2.00000
    282      -1.0553      2.00000
    283      -1.0387      2.00000
    284      -1.0085      2.00000
    285      -0.9126      2.00000
    286      -0.8981      2.00000
    287      -0.8810      2.00000
    288      -0.8551      2.00000
    289      -0.8436      2.00000
    290      -0.8172      2.00000
    291      -0.7566      2.00000
    292      -0.7385      2.00000
    293      -0.7291      2.00000
    294      -0.7054      2.00000
    295      -0.6728      2.00000
    296      -0.6578      2.00000
    297      -0.6469      2.00000
    298      -0.6256      2.00000
    299      -0.6008      2.00000
    300      -0.5919      2.00000
    301      -0.5855      2.00000
    302      -0.5691      2.00000
    303      -0.5378      2.00000
    304      -0.5258      2.00000
    305      -0.5171      2.00000
    306      -0.4971      2.00000
    307      -0.4436      2.00000
    308      -0.4375      2.00000
    309      -0.4178      2.00000
    310      -0.4119      2.00000
    311      -0.4007      2.00000
    312      -0.3944      2.00000
    313      -0.3885      2.00000
    314      -0.3790      2.00000
    315      -0.3634      2.00000
    316      -0.3347      2.00000
    317      -0.3107      2.00000
    318      -0.2976      2.00000
    319      -0.2870      2.00000
    320      -0.2762      2.00000
    321      -0.2517      2.00000
    322      -0.2377      2.00000
    323      -0.2343      2.00000
    324      -0.2290      2.00000
    325      -0.1809      2.00000
    326      -0.1769      2.00000
    327      -0.1333      2.00000
    328      -0.1241      2.00000
    329      -0.1142      2.00000
    330      -0.0984      2.00000
    331      -0.0913      2.00000
    332      -0.0775      2.00000
    333      -0.0608      2.00000
    334      -0.0502      2.00000
    335      -0.0379      2.00000
    336       0.0080      2.00000
    337       0.0090      2.00000
    338       0.0316      2.00000
    339       0.0778      2.00000
    340       0.0994      2.00000
    341       0.1182      2.00000
    342       0.1342      2.00000
    343       0.1456      2.00000
    344       0.1612      2.00000
    345       0.1851      2.00000
    346       0.2115      2.00000
    347       0.2241      2.00000
    348       0.2436      2.00000
    349       0.2642      2.00000
    350       0.2658      2.00000
    351       0.2869      2.00000
    352       0.2879      2.00000
    353       0.2960      2.00000
    354       0.3113      2.00000
    355       0.3647      2.00000
    356       0.3693      2.00000
    357       0.3949      2.00000
    358       0.4111      2.00000
    359       0.4255      2.00000
    360       0.4301      2.00000
    361       0.4464      2.00000
    362       0.4501      2.00000
    363       0.5216      2.00000
    364       0.5239      2.00000
    365       0.5633      2.00000
    366       0.6420      2.00000
    367       0.6450      2.00000
    368       0.7729      2.00000
    369       0.8103      2.00000
    370       0.8927      2.00000
    371       0.9059      2.00000
    372       0.9134      2.00000
    373       0.9690      2.00000
    374       1.0065      2.00000
    375       1.0170      2.00000
    376       1.0283      2.00000
    377       1.0556      2.00000
    378       1.0711      2.00000
    379       1.0776      2.00000
    380       1.0911      2.00000
    381       1.1160      2.00000
    382       1.1321      2.00000
    383       1.1388      2.00000
    384       1.1587      2.00000
    385       1.1758      2.00000
    386       1.1920      2.00000
    387       1.2006      2.00000
    388       1.2173      2.00000
    389       1.2414      2.00000
    390       1.2516      2.00000
    391       1.2617      2.00000
    392       1.2770      2.00000
    393       1.2891      2.00000
    394       1.3053      2.00000
    395       1.3228      2.00000
    396       1.3456      2.00000
    397       1.3639      2.00000
    398       1.4060      2.00000
    399       1.4351      2.00000
    400       1.4411      2.00000
    401       1.4498      2.00000
    402       1.4573      2.00000
    403       1.4636      2.00000
    404       1.4784      2.00000
    405       1.4860      2.00000
    406       1.4952      2.00000
    407       1.5079      2.00000
    408       1.5642      2.00000
    409       1.5675      2.00000
    410       1.5757      2.00000
    411       1.5831      2.00000
    412       1.5862      2.00000
    413       1.5995      2.00000
    414       1.6037      2.00000
    415       1.6479      2.00000
    416       1.6539      2.00000
    417       1.6778      2.00000
    418       1.7015      2.00000
    419       1.7273      2.00000
    420       1.7385      2.00000
    421       1.7490      2.00000
    422       1.7720      2.00000
    423       1.7824      2.00000
    424       1.8207      2.00000
    425       1.8252      2.00000
    426       1.8744      2.00000
    427       1.9041      2.00000
    428       1.9076      2.00000
    429       1.9199      2.00000
    430       1.9835      2.00000
    431       1.9863      2.00000
    432       2.0006      2.00000
    433       6.7329      0.00000
    434       7.5176      0.00000
    435       7.7013      0.00000
    436       8.0770      0.00000
    437       8.1414      0.00000
    438       8.1616      0.00000
    439       8.1724      0.00000
    440       8.3485      0.00000
    441       8.4270      0.00000
    442       8.4965      0.00000
    443       8.5267      0.00000
    444       8.5617      0.00000
    445       8.5685      0.00000
    446       8.5800      0.00000
    447       8.5873      0.00000
    448       8.6259      0.00000
    449       8.6523      0.00000
    450       8.6807      0.00000
    451       8.7050      0.00000
    452       8.7258      0.00000
    453       8.7502      0.00000
    454       8.7591      0.00000
    455       8.8362      0.00000
    456       8.8481      0.00000
    457       8.8879      0.00000
    458       8.9111      0.00000
    459       8.9236      0.00000
    460       8.9307      0.00000
    461       8.9350      0.00000
    462       8.9461      0.00000
    463       8.9694      0.00000
    464       8.9845      0.00000
    465       8.9916      0.00000
    466       9.0110      0.00000
    467       9.0258      0.00000
    468       9.0453      0.00000
    469       9.0649      0.00000
    470       9.1311      0.00000
    471       9.1548      0.00000
    472       9.1575      0.00000
    473       9.1977      0.00000
    474       9.2068      0.00000
    475       9.2181      0.00000
    476       9.2311      0.00000
    477       9.2540      0.00000
    478       9.2676      0.00000
    479       9.2856      0.00000
    480       9.2913      0.00000
    481       9.3022      0.00000
    482       9.3119      0.00000
    483       9.3153      0.00000
    484       9.3343      0.00000
    485       9.3545      0.00000
    486       9.3819      0.00000
    487       9.4096      0.00000
    488       9.4402      0.00000
    489       9.4456      0.00000
    490       9.4561      0.00000
    491       9.4642      0.00000
    492       9.4820      0.00000
    493       9.4836      0.00000
    494       9.5005      0.00000
    495       9.5071      0.00000
    496       9.5197      0.00000
    497       9.5271      0.00000
    498       9.5436      0.00000
    499       9.5801      0.00000
    500       9.5942      0.00000
    501       9.6010      0.00000
    502       9.6224      0.00000
    503       9.6331      0.00000
    504       9.6398      0.00000
    505       9.6540      0.00000
    506       9.6707      0.00000
    507       9.6827      0.00000
    508       9.6954      0.00000
    509       9.7068      0.00000
    510       9.7272      0.00000
    511       9.7422      0.00000
    512       9.7554      0.00000
    513       9.7638      0.00000
    514       9.7760      0.00000
    515       9.7882      0.00000
    516       9.8150      0.00000
    517       9.8213      0.00000
    518       9.8310      0.00000
    519       9.8465      0.00000
    520       9.8521      0.00000
    521       9.8844      0.00000
    522       9.8861      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2516      2.00000
      2     -36.2478      2.00000
      3     -36.2140      2.00000
      4     -36.2083      2.00000
      5     -36.1513      2.00000
      6     -36.1056      2.00000
      7     -36.0846      2.00000
      8     -36.0803      2.00000
      9     -35.9935      2.00000
     10     -35.9246      2.00000
     11     -35.8366      2.00000
     12     -35.8334      2.00000
     13     -35.8275      2.00000
     14     -35.8146      2.00000
     15     -35.7696      2.00000
     16     -35.7309      2.00000
     17     -35.7021      2.00000
     18     -35.6969      2.00000
     19     -35.6911      2.00000
     20     -35.6830      2.00000
     21     -35.6596      2.00000
     22     -35.5798      2.00000
     23     -35.5755      2.00000
     24     -35.5596      2.00000
     25     -35.5082      2.00000
     26     -35.5049      2.00000
     27     -35.4975      2.00000
     28     -35.4534      2.00000
     29     -35.4478      2.00000
     30     -35.4395      2.00000
     31     -19.3960      2.00000
     32     -18.6559      2.00000
     33     -18.5141      2.00000
     34     -18.4769      2.00000
     35     -18.3944      2.00000
     36     -18.3254      2.00000
     37     -18.3192      2.00000
     38     -18.2638      2.00000
     39     -18.2322      2.00000
     40     -18.1877      2.00000
     41     -18.1276      2.00000
     42     -18.0922      2.00000
     43     -18.0654      2.00000
     44     -18.0404      2.00000
     45     -18.0095      2.00000
     46     -18.0042      2.00000
     47     -17.9744      2.00000
     48     -17.9124      2.00000
     49     -17.8604      2.00000
     50     -17.6334      2.00000
     51     -17.5944      2.00000
     52     -17.5463      2.00000
     53     -17.4714      2.00000
     54     -17.4586      2.00000
     55     -17.4389      2.00000
     56     -17.4118      2.00000
     57     -17.3868      2.00000
     58     -17.3596      2.00000
     59     -17.3482      2.00000
     60     -17.3125      2.00000
     61     -17.2997      2.00000
     62     -17.2946      2.00000
     63     -17.2793      2.00000
     64     -17.2569      2.00000
     65     -17.2426      2.00000
     66     -17.2193      2.00000
     67     -17.2060      2.00000
     68     -17.2019      2.00000
     69     -17.1806      2.00000
     70     -17.1696      2.00000
     71     -17.1603      2.00000
     72     -17.1494      2.00000
     73     -17.1187      2.00000
     74     -17.1182      2.00000
     75     -17.1055      2.00000
     76     -17.0939      2.00000
     77     -17.0774      2.00000
     78     -17.0706      2.00000
     79     -17.0578      2.00000
     80     -17.0561      2.00000
     81     -17.0391      2.00000
     82     -17.0316      2.00000
     83     -17.0205      2.00000
     84     -17.0159      2.00000
     85     -16.9903      2.00000
     86     -16.9784      2.00000
     87     -16.9722      2.00000
     88     -16.9607      2.00000
     89     -16.9510      2.00000
     90     -16.9415      2.00000
     91     -16.9355      2.00000
     92     -16.9321      2.00000
     93     -16.9135      2.00000
     94     -16.8965      2.00000
     95     -16.8914      2.00000
     96     -16.8809      2.00000
     97     -16.8755      2.00000
     98     -16.8617      2.00000
     99     -16.8575      2.00000
    100     -16.8401      2.00000
    101     -16.8296      2.00000
    102     -16.8219      2.00000
    103     -16.8095      2.00000
    104     -16.8037      2.00000
    105     -16.7980      2.00000
    106     -16.7790      2.00000
    107     -16.7714      2.00000
    108     -16.7688      2.00000
    109     -16.7538      2.00000
    110     -16.7461      2.00000
    111     -16.7418      2.00000
    112     -16.7289      2.00000
    113     -16.7229      2.00000
    114     -16.7127      2.00000
    115     -16.7070      2.00000
    116     -16.7046      2.00000
    117     -16.6950      2.00000
    118     -16.6794      2.00000
    119     -16.6673      2.00000
    120     -16.6402      2.00000
    121     -16.6346      2.00000
    122     -16.6233      2.00000
    123     -16.6083      2.00000
    124     -16.5972      2.00000
    125     -16.5917      2.00000
    126     -16.5852      2.00000
    127     -16.5806      2.00000
    128     -16.5664      2.00000
    129     -16.5521      2.00000
    130     -16.5508      2.00000
    131     -16.5370      2.00000
    132     -16.5079      2.00000
    133     -16.4791      2.00000
    134     -16.4590      2.00000
    135     -16.4408      2.00000
    136     -16.4134      2.00000
    137     -16.3985      2.00000
    138     -16.3736      2.00000
    139     -16.3515      2.00000
    140     -15.7267      2.00000
    141     -15.6761      2.00000
    142     -15.6181      2.00000
    143     -15.6044      2.00000
    144     -15.5241      2.00000
    145     -15.4953      2.00000
    146     -15.4764      2.00000
    147     -15.4509      2.00000
    148     -15.4316      2.00000
    149     -15.4017      2.00000
    150     -15.3722      2.00000
    151     -15.3661      2.00000
    152     -15.3567      2.00000
    153     -15.3455      2.00000
    154     -15.3239      2.00000
    155     -15.3169      2.00000
    156     -15.3043      2.00000
    157     -15.2818      2.00000
    158     -15.2531      2.00000
    159     -15.2406      2.00000
    160     -15.2283      2.00000
    161     -15.2115      2.00000
    162     -15.1986      2.00000
    163     -15.1893      2.00000
    164     -15.1849      2.00000
    165     -15.1804      2.00000
    166     -15.1619      2.00000
    167     -15.1465      2.00000
    168     -15.1384      2.00000
    169     -15.1233      2.00000
    170     -15.0989      2.00000
    171     -15.0819      2.00000
    172     -15.0784      2.00000
    173     -15.0586      2.00000
    174     -15.0513      2.00000
    175     -15.0422      2.00000
    176     -15.0190      2.00000
    177     -15.0102      2.00000
    178     -14.9888      2.00000
    179     -14.9761      2.00000
    180     -14.9597      2.00000
    181     -14.9345      2.00000
    182     -14.9212      2.00000
    183     -14.9176      2.00000
    184     -14.8981      2.00000
    185     -14.8919      2.00000
    186     -14.8729      2.00000
    187     -14.8594      2.00000
    188     -14.8468      2.00000
    189     -14.8312      2.00000
    190     -14.8004      2.00000
    191     -14.7801      2.00000
    192     -14.7644      2.00000
    193     -14.7418      2.00000
    194     -14.7177      2.00000
    195     -14.5996      2.00000
    196     -14.5347      2.00000
    197     -14.5223      2.00000
    198     -14.4633      2.00000
    199      -7.3480      2.00000
    200      -5.4030      2.00000
    201      -5.2853      2.00000
    202      -5.2049      2.00000
    203      -5.1087      2.00000
    204      -5.0607      2.00000
    205      -5.0088      2.00000
    206      -4.9866      2.00000
    207      -4.9630      2.00000
    208      -4.9258      2.00000
    209      -4.8879      2.00000
    210      -4.8090      2.00000
    211      -4.7948      2.00000
    212      -4.7554      2.00000
    213      -4.7045      2.00000
    214      -4.6811      2.00000
    215      -4.6626      2.00000
    216      -4.6099      2.00000
    217      -4.5423      2.00000
    218      -3.7674      2.00000
    219      -3.4186      2.00000
    220      -3.3921      2.00000
    221      -3.2746      2.00000
    222      -3.2062      2.00000
    223      -3.1310      2.00000
    224      -3.1173      2.00000
    225      -3.0914      2.00000
    226      -3.0684      2.00000
    227      -3.0582      2.00000
    228      -3.0114      2.00000
    229      -2.9872      2.00000
    230      -2.9672      2.00000
    231      -2.9601      2.00000
    232      -2.9301      2.00000
    233      -2.9190      2.00000
    234      -2.8951      2.00000
    235      -2.8580      2.00000
    236      -2.8018      2.00000
    237      -2.7933      2.00000
    238      -2.7762      2.00000
    239      -2.7647      2.00000
    240      -2.7536      2.00000
    241      -2.7422      2.00000
    242      -2.7333      2.00000
    243      -2.7121      2.00000
    244      -2.7008      2.00000
    245      -2.6817      2.00000
    246      -2.6681      2.00000
    247      -2.6481      2.00000
    248      -2.6407      2.00000
    249      -2.6281      2.00000
    250      -2.5947      2.00000
    251      -2.5915      2.00000
    252      -2.5766      2.00000
    253      -2.5546      2.00000
    254      -2.5350      2.00000
    255      -2.5175      2.00000
    256      -2.4971      2.00000
    257      -2.4892      2.00000
    258      -2.4633      2.00000
    259      -2.4457      2.00000
    260      -2.3961      2.00000
    261      -2.3836      2.00000
    262      -2.3742      2.00000
    263      -2.3490      2.00000
    264      -2.3345      2.00000
    265      -2.2823      2.00000
    266      -2.2705      2.00000
    267      -2.2351      2.00000
    268      -2.2262      2.00000
    269      -2.2058      2.00000
    270      -2.1756      2.00000
    271      -2.1475      2.00000
    272      -2.1216      2.00000
    273      -2.0964      2.00000
    274      -2.0823      2.00000
    275      -2.0589      2.00000
    276      -1.9776      2.00000
    277      -1.8716      2.00000
    278      -1.6593      2.00000
    279      -1.2003      2.00000
    280      -1.1521      2.00000
    281      -1.0706      2.00000
    282      -1.0490      2.00000
    283      -0.9744      2.00000
    284      -0.9676      2.00000
    285      -0.9368      2.00000
    286      -0.8626      2.00000
    287      -0.8373      2.00000
    288      -0.8171      2.00000
    289      -0.7983      2.00000
    290      -0.7749      2.00000
    291      -0.7483      2.00000
    292      -0.7343      2.00000
    293      -0.7194      2.00000
    294      -0.7046      2.00000
    295      -0.6929      2.00000
    296      -0.6685      2.00000
    297      -0.6571      2.00000
    298      -0.6367      2.00000
    299      -0.6138      2.00000
    300      -0.6009      2.00000
    301      -0.5982      2.00000
    302      -0.5653      2.00000
    303      -0.5484      2.00000
    304      -0.5391      2.00000
    305      -0.4942      2.00000
    306      -0.4918      2.00000
    307      -0.4695      2.00000
    308      -0.4539      2.00000
    309      -0.4341      2.00000
    310      -0.4192      2.00000
    311      -0.3953      2.00000
    312      -0.3713      2.00000
    313      -0.3644      2.00000
    314      -0.3537      2.00000
    315      -0.3400      2.00000
    316      -0.3340      2.00000
    317      -0.3067      2.00000
    318      -0.3002      2.00000
    319      -0.2914      2.00000
    320      -0.2853      2.00000
    321      -0.2626      2.00000
    322      -0.2366      2.00000
    323      -0.2279      2.00000
    324      -0.2236      2.00000
    325      -0.2100      2.00000
    326      -0.1899      2.00000
    327      -0.1764      2.00000
    328      -0.1482      2.00000
    329      -0.1419      2.00000
    330      -0.1250      2.00000
    331      -0.1175      2.00000
    332      -0.1074      2.00000
    333      -0.0672      2.00000
    334      -0.0606      2.00000
    335      -0.0432      2.00000
    336      -0.0032      2.00000
    337       0.0123      2.00000
    338       0.0155      2.00000
    339       0.0399      2.00000
    340       0.0512      2.00000
    341       0.0646      2.00000
    342       0.0908      2.00000
    343       0.0972      2.00000
    344       0.1280      2.00000
    345       0.1610      2.00000
    346       0.1739      2.00000
    347       0.2020      2.00000
    348       0.2209      2.00000
    349       0.2286      2.00000
    350       0.2455      2.00000
    351       0.2532      2.00000
    352       0.2826      2.00000
    353       0.3020      2.00000
    354       0.3316      2.00000
    355       0.3423      2.00000
    356       0.3734      2.00000
    357       0.4120      2.00000
    358       0.4226      2.00000
    359       0.4554      2.00000
    360       0.4700      2.00000
    361       0.4889      2.00000
    362       0.5254      2.00000
    363       0.5495      2.00000
    364       0.5673      2.00000
    365       0.6401      2.00000
    366       0.6770      2.00000
    367       0.6950      2.00000
    368       0.7151      2.00000
    369       0.7481      2.00000
    370       0.8086      2.00000
    371       0.8730      2.00000
    372       0.9180      2.00000
    373       0.9556      2.00000
    374       0.9847      2.00000
    375       1.0067      2.00000
    376       1.0400      2.00000
    377       1.0703      2.00000
    378       1.0868      2.00000
    379       1.1051      2.00000
    380       1.1168      2.00000
    381       1.1372      2.00000
    382       1.1599      2.00000
    383       1.1811      2.00000
    384       1.1916      2.00000
    385       1.2203      2.00000
    386       1.2257      2.00000
    387       1.2370      2.00000
    388       1.2522      2.00000
    389       1.2552      2.00000
    390       1.2685      2.00000
    391       1.2982      2.00000
    392       1.3088      2.00000
    393       1.3132      2.00000
    394       1.3196      2.00000
    395       1.3356      2.00000
    396       1.3570      2.00000
    397       1.3703      2.00000
    398       1.3923      2.00000
    399       1.3993      2.00000
    400       1.4155      2.00000
    401       1.4372      2.00000
    402       1.4461      2.00000
    403       1.4674      2.00000
    404       1.4749      2.00000
    405       1.4752      2.00000
    406       1.4933      2.00000
    407       1.5091      2.00000
    408       1.5250      2.00000
    409       1.5349      2.00000
    410       1.5425      2.00000
    411       1.5579      2.00000
    412       1.5740      2.00000
    413       1.5868      2.00000
    414       1.6027      2.00000
    415       1.6145      2.00000
    416       1.6228      2.00000
    417       1.6494      2.00000
    418       1.6762      2.00000
    419       1.6932      2.00000
    420       1.7103      2.00000
    421       1.7179      2.00000
    422       1.7350      2.00000
    423       1.7612      2.00000
    424       1.7750      2.00000
    425       1.7876      2.00000
    426       1.8049      2.00000
    427       1.8323      2.00000
    428       1.8793      2.00000
    429       1.9267      2.00000
    430       1.9567      2.00000
    431       1.9927      2.00000
    432       2.0364      2.00000
    433       7.0883      0.00000
    434       7.8826      0.00000
    435       7.9623      0.00000
    436       8.0522      0.00000
    437       8.1028      0.00000
    438       8.1800      0.00000
    439       8.2286      0.00000
    440       8.3029      0.00000
    441       8.3868      0.00000
    442       8.4597      0.00000
    443       8.4780      0.00000
    444       8.4946      0.00000
    445       8.5371      0.00000
    446       8.5676      0.00000
    447       8.5994      0.00000
    448       8.6058      0.00000
    449       8.6469      0.00000
    450       8.6860      0.00000
    451       8.7180      0.00000
    452       8.7316      0.00000
    453       8.7550      0.00000
    454       8.7956      0.00000
    455       8.8183      0.00000
    456       8.8274      0.00000
    457       8.8627      0.00000
    458       8.8786      0.00000
    459       8.8961      0.00000
    460       8.9109      0.00000
    461       8.9546      0.00000
    462       8.9715      0.00000
    463       9.0076      0.00000
    464       9.0130      0.00000
    465       9.0244      0.00000
    466       9.0281      0.00000
    467       9.0892      0.00000
    468       9.0989      0.00000
    469       9.1194      0.00000
    470       9.1309      0.00000
    471       9.1458      0.00000
    472       9.1648      0.00000
    473       9.1705      0.00000
    474       9.1961      0.00000
    475       9.2078      0.00000
    476       9.2249      0.00000
    477       9.2316      0.00000
    478       9.2547      0.00000
    479       9.2689      0.00000
    480       9.2818      0.00000
    481       9.2962      0.00000
    482       9.3104      0.00000
    483       9.3198      0.00000
    484       9.3374      0.00000
    485       9.3546      0.00000
    486       9.3635      0.00000
    487       9.3774      0.00000
    488       9.3916      0.00000
    489       9.3990      0.00000
    490       9.4114      0.00000
    491       9.4198      0.00000
    492       9.4460      0.00000
    493       9.4563      0.00000
    494       9.4607      0.00000
    495       9.4794      0.00000
    496       9.5131      0.00000
    497       9.5229      0.00000
    498       9.5367      0.00000
    499       9.5454      0.00000
    500       9.5594      0.00000
    501       9.5703      0.00000
    502       9.5850      0.00000
    503       9.6025      0.00000
    504       9.6084      0.00000
    505       9.6141      0.00000
    506       9.6318      0.00000
    507       9.6478      0.00000
    508       9.6650      0.00000
    509       9.6757      0.00000
    510       9.6868      0.00000
    511       9.7112      0.00000
    512       9.7209      0.00000
    513       9.7287      0.00000
    514       9.7525      0.00000
    515       9.7623      0.00000
    516       9.7637      0.00000
    517       9.7915      0.00000
    518       9.8122      0.00000
    519       9.8286      0.00000
    520       9.8296      0.00000
    521       9.8475      0.00000
    522       9.8874      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2516      2.00000
      2     -36.2478      2.00000
      3     -36.2140      2.00000
      4     -36.2083      2.00000
      5     -36.1513      2.00000
      6     -36.1056      2.00000
      7     -36.0846      2.00000
      8     -36.0803      2.00000
      9     -35.9935      2.00000
     10     -35.9246      2.00000
     11     -35.8366      2.00000
     12     -35.8334      2.00000
     13     -35.8275      2.00000
     14     -35.8146      2.00000
     15     -35.7696      2.00000
     16     -35.7309      2.00000
     17     -35.7021      2.00000
     18     -35.6969      2.00000
     19     -35.6911      2.00000
     20     -35.6830      2.00000
     21     -35.6596      2.00000
     22     -35.5798      2.00000
     23     -35.5755      2.00000
     24     -35.5596      2.00000
     25     -35.5082      2.00000
     26     -35.5049      2.00000
     27     -35.4975      2.00000
     28     -35.4534      2.00000
     29     -35.4478      2.00000
     30     -35.4395      2.00000
     31     -19.3953      2.00000
     32     -18.6518      2.00000
     33     -18.5417      2.00000
     34     -18.4552      2.00000
     35     -18.3779      2.00000
     36     -18.3479      2.00000
     37     -18.3291      2.00000
     38     -18.2501      2.00000
     39     -18.2255      2.00000
     40     -18.1924      2.00000
     41     -18.1352      2.00000
     42     -18.0927      2.00000
     43     -18.0566      2.00000
     44     -18.0347      2.00000
     45     -18.0097      2.00000
     46     -18.0016      2.00000
     47     -17.9778      2.00000
     48     -17.9241      2.00000
     49     -17.8552      2.00000
     50     -17.6251      2.00000
     51     -17.5987      2.00000
     52     -17.5378      2.00000
     53     -17.4690      2.00000
     54     -17.4545      2.00000
     55     -17.4374      2.00000
     56     -17.4209      2.00000
     57     -17.3863      2.00000
     58     -17.3630      2.00000
     59     -17.3372      2.00000
     60     -17.3174      2.00000
     61     -17.3045      2.00000
     62     -17.2967      2.00000
     63     -17.2787      2.00000
     64     -17.2553      2.00000
     65     -17.2379      2.00000
     66     -17.2221      2.00000
     67     -17.2132      2.00000
     68     -17.1942      2.00000
     69     -17.1866      2.00000
     70     -17.1789      2.00000
     71     -17.1568      2.00000
     72     -17.1424      2.00000
     73     -17.1185      2.00000
     74     -17.1155      2.00000
     75     -17.1048      2.00000
     76     -17.0956      2.00000
     77     -17.0810      2.00000
     78     -17.0687      2.00000
     79     -17.0614      2.00000
     80     -17.0533      2.00000
     81     -17.0443      2.00000
     82     -17.0247      2.00000
     83     -17.0150      2.00000
     84     -17.0100      2.00000
     85     -16.9959      2.00000
     86     -16.9896      2.00000
     87     -16.9787      2.00000
     88     -16.9716      2.00000
     89     -16.9568      2.00000
     90     -16.9553      2.00000
     91     -16.9346      2.00000
     92     -16.9305      2.00000
     93     -16.9047      2.00000
     94     -16.8957      2.00000
     95     -16.8825      2.00000
     96     -16.8773      2.00000
     97     -16.8685      2.00000
     98     -16.8581      2.00000
     99     -16.8510      2.00000
    100     -16.8389      2.00000
    101     -16.8315      2.00000
    102     -16.8170      2.00000
    103     -16.8099      2.00000
    104     -16.8013      2.00000
    105     -16.7974      2.00000
    106     -16.7850      2.00000
    107     -16.7786      2.00000
    108     -16.7679      2.00000
    109     -16.7598      2.00000
    110     -16.7524      2.00000
    111     -16.7451      2.00000
    112     -16.7390      2.00000
    113     -16.7173      2.00000
    114     -16.7108      2.00000
    115     -16.7077      2.00000
    116     -16.7027      2.00000
    117     -16.6921      2.00000
    118     -16.6771      2.00000
    119     -16.6632      2.00000
    120     -16.6392      2.00000
    121     -16.6327      2.00000
    122     -16.6250      2.00000
    123     -16.6090      2.00000
    124     -16.5967      2.00000
    125     -16.5892      2.00000
    126     -16.5860      2.00000
    127     -16.5808      2.00000
    128     -16.5642      2.00000
    129     -16.5532      2.00000
    130     -16.5494      2.00000
    131     -16.5358      2.00000
    132     -16.5040      2.00000
    133     -16.4819      2.00000
    134     -16.4618      2.00000
    135     -16.4412      2.00000
    136     -16.4102      2.00000
    137     -16.3993      2.00000
    138     -16.3776      2.00000
    139     -16.3487      2.00000
    140     -15.7107      2.00000
    141     -15.6791      2.00000
    142     -15.6215      2.00000
    143     -15.5942      2.00000
    144     -15.5232      2.00000
    145     -15.5003      2.00000
    146     -15.4862      2.00000
    147     -15.4492      2.00000
    148     -15.4279      2.00000
    149     -15.4051      2.00000
    150     -15.3828      2.00000
    151     -15.3653      2.00000
    152     -15.3583      2.00000
    153     -15.3443      2.00000
    154     -15.3341      2.00000
    155     -15.3162      2.00000
    156     -15.2988      2.00000
    157     -15.2801      2.00000
    158     -15.2543      2.00000
    159     -15.2469      2.00000
    160     -15.2171      2.00000
    161     -15.2119      2.00000
    162     -15.1953      2.00000
    163     -15.1932      2.00000
    164     -15.1875      2.00000
    165     -15.1763      2.00000
    166     -15.1552      2.00000
    167     -15.1481      2.00000
    168     -15.1417      2.00000
    169     -15.1161      2.00000
    170     -15.1047      2.00000
    171     -15.0941      2.00000
    172     -15.0778      2.00000
    173     -15.0591      2.00000
    174     -15.0504      2.00000
    175     -15.0404      2.00000
    176     -15.0111      2.00000
    177     -15.0019      2.00000
    178     -14.9900      2.00000
    179     -14.9761      2.00000
    180     -14.9557      2.00000
    181     -14.9400      2.00000
    182     -14.9247      2.00000
    183     -14.9140      2.00000
    184     -14.9001      2.00000
    185     -14.8965      2.00000
    186     -14.8711      2.00000
    187     -14.8589      2.00000
    188     -14.8456      2.00000
    189     -14.8363      2.00000
    190     -14.7958      2.00000
    191     -14.7761      2.00000
    192     -14.7689      2.00000
    193     -14.7418      2.00000
    194     -14.7177      2.00000
    195     -14.5998      2.00000
    196     -14.5358      2.00000
    197     -14.5220      2.00000
    198     -14.4632      2.00000
    199      -7.3478      2.00000
    200      -5.3805      2.00000
    201      -5.2799      2.00000
    202      -5.2413      2.00000
    203      -5.1132      2.00000
    204      -5.0557      2.00000
    205      -5.0159      2.00000
    206      -4.9820      2.00000
    207      -4.9465      2.00000
    208      -4.9332      2.00000
    209      -4.8908      2.00000
    210      -4.8038      2.00000
    211      -4.7966      2.00000
    212      -4.7524      2.00000
    213      -4.7019      2.00000
    214      -4.6799      2.00000
    215      -4.6650      2.00000
    216      -4.6127      2.00000
    217      -4.5425      2.00000
    218      -3.6952      2.00000
    219      -3.4980      2.00000
    220      -3.3739      2.00000
    221      -3.2637      2.00000
    222      -3.2348      2.00000
    223      -3.1343      2.00000
    224      -3.1187      2.00000
    225      -3.0976      2.00000
    226      -3.0573      2.00000
    227      -3.0527      2.00000
    228      -3.0086      2.00000
    229      -2.9909      2.00000
    230      -2.9694      2.00000
    231      -2.9683      2.00000
    232      -2.9598      2.00000
    233      -2.9105      2.00000
    234      -2.8907      2.00000
    235      -2.8778      2.00000
    236      -2.8056      2.00000
    237      -2.7891      2.00000
    238      -2.7842      2.00000
    239      -2.7480      2.00000
    240      -2.7393      2.00000
    241      -2.7327      2.00000
    242      -2.7187      2.00000
    243      -2.7113      2.00000
    244      -2.6996      2.00000
    245      -2.6882      2.00000
    246      -2.6782      2.00000
    247      -2.6596      2.00000
    248      -2.6427      2.00000
    249      -2.6212      2.00000
    250      -2.6140      2.00000
    251      -2.5952      2.00000
    252      -2.5633      2.00000
    253      -2.5501      2.00000
    254      -2.5389      2.00000
    255      -2.5187      2.00000
    256      -2.4968      2.00000
    257      -2.4829      2.00000
    258      -2.4617      2.00000
    259      -2.4453      2.00000
    260      -2.3980      2.00000
    261      -2.3905      2.00000
    262      -2.3787      2.00000
    263      -2.3413      2.00000
    264      -2.3331      2.00000
    265      -2.2949      2.00000
    266      -2.2726      2.00000
    267      -2.2290      2.00000
    268      -2.2206      2.00000
    269      -2.1912      2.00000
    270      -2.1799      2.00000
    271      -2.1469      2.00000
    272      -2.1268      2.00000
    273      -2.0992      2.00000
    274      -2.0636      2.00000
    275      -2.0547      2.00000
    276      -1.9782      2.00000
    277      -1.8614      2.00000
    278      -1.6588      2.00000
    279      -1.1995      2.00000
    280      -1.1481      2.00000
    281      -1.0746      2.00000
    282      -1.0501      2.00000
    283      -0.9840      2.00000
    284      -0.9398      2.00000
    285      -0.9382      2.00000
    286      -0.8884      2.00000
    287      -0.8476      2.00000
    288      -0.8155      2.00000
    289      -0.7983      2.00000
    290      -0.7748      2.00000
    291      -0.7446      2.00000
    292      -0.7287      2.00000
    293      -0.7169      2.00000
    294      -0.7000      2.00000
    295      -0.6813      2.00000
    296      -0.6585      2.00000
    297      -0.6457      2.00000
    298      -0.6381      2.00000
    299      -0.6240      2.00000
    300      -0.6124      2.00000
    301      -0.5848      2.00000
    302      -0.5604      2.00000
    303      -0.5383      2.00000
    304      -0.5362      2.00000
    305      -0.5304      2.00000
    306      -0.4834      2.00000
    307      -0.4724      2.00000
    308      -0.4594      2.00000
    309      -0.4418      2.00000
    310      -0.4312      2.00000
    311      -0.3989      2.00000
    312      -0.3898      2.00000
    313      -0.3647      2.00000
    314      -0.3527      2.00000
    315      -0.3397      2.00000
    316      -0.3193      2.00000
    317      -0.3143      2.00000
    318      -0.3014      2.00000
    319      -0.2875      2.00000
    320      -0.2687      2.00000
    321      -0.2653      2.00000
    322      -0.2336      2.00000
    323      -0.2277      2.00000
    324      -0.2222      2.00000
    325      -0.2080      2.00000
    326      -0.2006      2.00000
    327      -0.1724      2.00000
    328      -0.1561      2.00000
    329      -0.1380      2.00000
    330      -0.1265      2.00000
    331      -0.1130      2.00000
    332      -0.0961      2.00000
    333      -0.0670      2.00000
    334      -0.0526      2.00000
    335      -0.0248      2.00000
    336      -0.0083      2.00000
    337      -0.0018      2.00000
    338       0.0124      2.00000
    339       0.0329      2.00000
    340       0.0543      2.00000
    341       0.0618      2.00000
    342       0.0791      2.00000
    343       0.1008      2.00000
    344       0.1348      2.00000
    345       0.1691      2.00000
    346       0.1738      2.00000
    347       0.1882      2.00000
    348       0.2152      2.00000
    349       0.2264      2.00000
    350       0.2522      2.00000
    351       0.2526      2.00000
    352       0.2826      2.00000
    353       0.3029      2.00000
    354       0.3283      2.00000
    355       0.3405      2.00000
    356       0.3801      2.00000
    357       0.4065      2.00000
    358       0.4210      2.00000
    359       0.4488      2.00000
    360       0.4763      2.00000
    361       0.4853      2.00000
    362       0.5166      2.00000
    363       0.5509      2.00000
    364       0.5673      2.00000
    365       0.6375      2.00000
    366       0.6744      2.00000
    367       0.6929      2.00000
    368       0.7192      2.00000
    369       0.7454      2.00000
    370       0.8088      2.00000
    371       0.8880      2.00000
    372       0.9259      2.00000
    373       0.9602      2.00000
    374       0.9955      2.00000
    375       1.0208      2.00000
    376       1.0609      2.00000
    377       1.0690      2.00000
    378       1.0816      2.00000
    379       1.0991      2.00000
    380       1.1143      2.00000
    381       1.1255      2.00000
    382       1.1505      2.00000
    383       1.1787      2.00000
    384       1.2040      2.00000
    385       1.2106      2.00000
    386       1.2221      2.00000
    387       1.2301      2.00000
    388       1.2475      2.00000
    389       1.2584      2.00000
    390       1.2674      2.00000
    391       1.2822      2.00000
    392       1.2995      2.00000
    393       1.3192      2.00000
    394       1.3334      2.00000
    395       1.3492      2.00000
    396       1.3565      2.00000
    397       1.3785      2.00000
    398       1.4007      2.00000
    399       1.4035      2.00000
    400       1.4168      2.00000
    401       1.4375      2.00000
    402       1.4460      2.00000
    403       1.4490      2.00000
    404       1.4695      2.00000
    405       1.4805      2.00000
    406       1.4936      2.00000
    407       1.5058      2.00000
    408       1.5108      2.00000
    409       1.5195      2.00000
    410       1.5484      2.00000
    411       1.5559      2.00000
    412       1.5752      2.00000
    413       1.6039      2.00000
    414       1.6055      2.00000
    415       1.6206      2.00000
    416       1.6229      2.00000
    417       1.6575      2.00000
    418       1.6745      2.00000
    419       1.6858      2.00000
    420       1.7118      2.00000
    421       1.7236      2.00000
    422       1.7306      2.00000
    423       1.7535      2.00000
    424       1.7782      2.00000
    425       1.7961      2.00000
    426       1.8062      2.00000
    427       1.8295      2.00000
    428       1.8783      2.00000
    429       1.9266      2.00000
    430       1.9570      2.00000
    431       1.9928      2.00000
    432       2.0351      2.00000
    433       7.0869      0.00000
    434       7.8382      0.00000
    435       7.9553      0.00000
    436       8.0614      0.00000
    437       8.1080      0.00000
    438       8.1919      0.00000
    439       8.2402      0.00000
    440       8.2984      0.00000
    441       8.4004      0.00000
    442       8.4429      0.00000
    443       8.4735      0.00000
    444       8.4866      0.00000
    445       8.5320      0.00000
    446       8.5769      0.00000
    447       8.6230      0.00000
    448       8.6276      0.00000
    449       8.6592      0.00000
    450       8.6899      0.00000
    451       8.7251      0.00000
    452       8.7536      0.00000
    453       8.7693      0.00000
    454       8.7848      0.00000
    455       8.8104      0.00000
    456       8.8316      0.00000
    457       8.8727      0.00000
    458       8.8844      0.00000
    459       8.9088      0.00000
    460       8.9264      0.00000
    461       8.9433      0.00000
    462       8.9526      0.00000
    463       8.9957      0.00000
    464       9.0100      0.00000
    465       9.0278      0.00000
    466       9.0317      0.00000
    467       9.0627      0.00000
    468       9.0990      0.00000
    469       9.1116      0.00000
    470       9.1359      0.00000
    471       9.1508      0.00000
    472       9.1611      0.00000
    473       9.1699      0.00000
    474       9.1898      0.00000
    475       9.1999      0.00000
    476       9.2213      0.00000
    477       9.2270      0.00000
    478       9.2383      0.00000
    479       9.2685      0.00000
    480       9.2807      0.00000
    481       9.2925      0.00000
    482       9.3007      0.00000
    483       9.3186      0.00000
    484       9.3394      0.00000
    485       9.3517      0.00000
    486       9.3626      0.00000
    487       9.3690      0.00000
    488       9.3809      0.00000
    489       9.4069      0.00000
    490       9.4231      0.00000
    491       9.4313      0.00000
    492       9.4465      0.00000
    493       9.4559      0.00000
    494       9.4792      0.00000
    495       9.4979      0.00000
    496       9.5135      0.00000
    497       9.5201      0.00000
    498       9.5365      0.00000
    499       9.5432      0.00000
    500       9.5559      0.00000
    501       9.5711      0.00000
    502       9.5808      0.00000
    503       9.5986      0.00000
    504       9.6018      0.00000
    505       9.6156      0.00000
    506       9.6284      0.00000
    507       9.6498      0.00000
    508       9.6647      0.00000
    509       9.6690      0.00000
    510       9.6839      0.00000
    511       9.6973      0.00000
    512       9.7157      0.00000
    513       9.7298      0.00000
    514       9.7389      0.00000
    515       9.7482      0.00000
    516       9.7677      0.00000
    517       9.8119      0.00000
    518       9.8178      0.00000
    519       9.8280      0.00000
    520       9.8512      0.00000
    521       9.8601      0.00000
    522       9.8773      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2516      2.00000
      2     -36.2478      2.00000
      3     -36.2140      2.00000
      4     -36.2083      2.00000
      5     -36.1513      2.00000
      6     -36.1056      2.00000
      7     -36.0846      2.00000
      8     -36.0803      2.00000
      9     -35.9935      2.00000
     10     -35.9246      2.00000
     11     -35.8366      2.00000
     12     -35.8334      2.00000
     13     -35.8275      2.00000
     14     -35.8146      2.00000
     15     -35.7696      2.00000
     16     -35.7309      2.00000
     17     -35.7021      2.00000
     18     -35.6969      2.00000
     19     -35.6911      2.00000
     20     -35.6830      2.00000
     21     -35.6596      2.00000
     22     -35.5798      2.00000
     23     -35.5755      2.00000
     24     -35.5596      2.00000
     25     -35.5082      2.00000
     26     -35.5049      2.00000
     27     -35.4975      2.00000
     28     -35.4534      2.00000
     29     -35.4478      2.00000
     30     -35.4395      2.00000
     31     -19.3942      2.00000
     32     -18.6462      2.00000
     33     -18.5461      2.00000
     34     -18.4579      2.00000
     35     -18.3983      2.00000
     36     -18.3356      2.00000
     37     -18.3038      2.00000
     38     -18.2655      2.00000
     39     -18.2239      2.00000
     40     -18.1986      2.00000
     41     -18.1396      2.00000
     42     -18.0917      2.00000
     43     -18.0433      2.00000
     44     -18.0371      2.00000
     45     -18.0144      2.00000
     46     -18.0097      2.00000
     47     -17.9805      2.00000
     48     -17.9195      2.00000
     49     -17.8557      2.00000
     50     -17.6379      2.00000
     51     -17.5961      2.00000
     52     -17.4822      2.00000
     53     -17.4748      2.00000
     54     -17.4579      2.00000
     55     -17.4413      2.00000
     56     -17.4275      2.00000
     57     -17.3847      2.00000
     58     -17.3711      2.00000
     59     -17.3419      2.00000
     60     -17.3367      2.00000
     61     -17.3166      2.00000
     62     -17.2881      2.00000
     63     -17.2704      2.00000
     64     -17.2478      2.00000
     65     -17.2374      2.00000
     66     -17.2259      2.00000
     67     -17.2118      2.00000
     68     -17.1913      2.00000
     69     -17.1883      2.00000
     70     -17.1654      2.00000
     71     -17.1619      2.00000
     72     -17.1524      2.00000
     73     -17.1399      2.00000
     74     -17.1197      2.00000
     75     -17.1049      2.00000
     76     -17.0852      2.00000
     77     -17.0799      2.00000
     78     -17.0652      2.00000
     79     -17.0617      2.00000
     80     -17.0458      2.00000
     81     -17.0373      2.00000
     82     -17.0261      2.00000
     83     -17.0207      2.00000
     84     -16.9985      2.00000
     85     -16.9852      2.00000
     86     -16.9835      2.00000
     87     -16.9759      2.00000
     88     -16.9673      2.00000
     89     -16.9559      2.00000
     90     -16.9436      2.00000
     91     -16.9383      2.00000
     92     -16.9267      2.00000
     93     -16.9212      2.00000
     94     -16.9191      2.00000
     95     -16.8853      2.00000
     96     -16.8828      2.00000
     97     -16.8692      2.00000
     98     -16.8600      2.00000
     99     -16.8473      2.00000
    100     -16.8417      2.00000
    101     -16.8355      2.00000
    102     -16.8243      2.00000
    103     -16.8084      2.00000
    104     -16.7996      2.00000
    105     -16.7879      2.00000
    106     -16.7818      2.00000
    107     -16.7741      2.00000
    108     -16.7691      2.00000
    109     -16.7587      2.00000
    110     -16.7513      2.00000
    111     -16.7423      2.00000
    112     -16.7368      2.00000
    113     -16.7205      2.00000
    114     -16.7121      2.00000
    115     -16.7073      2.00000
    116     -16.7026      2.00000
    117     -16.6870      2.00000
    118     -16.6752      2.00000
    119     -16.6683      2.00000
    120     -16.6418      2.00000
    121     -16.6316      2.00000
    122     -16.6257      2.00000
    123     -16.6088      2.00000
    124     -16.6005      2.00000
    125     -16.5925      2.00000
    126     -16.5850      2.00000
    127     -16.5791      2.00000
    128     -16.5657      2.00000
    129     -16.5530      2.00000
    130     -16.5495      2.00000
    131     -16.5363      2.00000
    132     -16.5065      2.00000
    133     -16.4805      2.00000
    134     -16.4575      2.00000
    135     -16.4403      2.00000
    136     -16.4109      2.00000
    137     -16.4006      2.00000
    138     -16.3752      2.00000
    139     -16.3504      2.00000
    140     -15.7260      2.00000
    141     -15.6665      2.00000
    142     -15.6332      2.00000
    143     -15.5721      2.00000
    144     -15.5239      2.00000
    145     -15.4889      2.00000
    146     -15.4807      2.00000
    147     -15.4526      2.00000
    148     -15.4474      2.00000
    149     -15.4024      2.00000
    150     -15.3914      2.00000
    151     -15.3713      2.00000
    152     -15.3438      2.00000
    153     -15.3329      2.00000
    154     -15.3268      2.00000
    155     -15.3137      2.00000
    156     -15.3083      2.00000
    157     -15.2840      2.00000
    158     -15.2531      2.00000
    159     -15.2441      2.00000
    160     -15.2216      2.00000
    161     -15.2174      2.00000
    162     -15.2055      2.00000
    163     -15.1953      2.00000
    164     -15.1788      2.00000
    165     -15.1755      2.00000
    166     -15.1606      2.00000
    167     -15.1493      2.00000
    168     -15.1373      2.00000
    169     -15.1116      2.00000
    170     -15.0997      2.00000
    171     -15.0929      2.00000
    172     -15.0812      2.00000
    173     -15.0556      2.00000
    174     -15.0529      2.00000
    175     -15.0468      2.00000
    176     -15.0109      2.00000
    177     -15.0045      2.00000
    178     -14.9927      2.00000
    179     -14.9757      2.00000
    180     -14.9559      2.00000
    181     -14.9372      2.00000
    182     -14.9245      2.00000
    183     -14.9124      2.00000
    184     -14.8960      2.00000
    185     -14.8927      2.00000
    186     -14.8761      2.00000
    187     -14.8582      2.00000
    188     -14.8460      2.00000
    189     -14.8327      2.00000
    190     -14.8005      2.00000
    191     -14.7776      2.00000
    192     -14.7662      2.00000
    193     -14.7422      2.00000
    194     -14.7182      2.00000
    195     -14.5986      2.00000
    196     -14.5416      2.00000
    197     -14.5220      2.00000
    198     -14.4635      2.00000
    199      -7.3479      2.00000
    200      -5.3912      2.00000
    201      -5.2980      2.00000
    202      -5.2005      2.00000
    203      -5.1123      2.00000
    204      -5.0585      2.00000
    205      -4.9989      2.00000
    206      -4.9944      2.00000
    207      -4.9558      2.00000
    208      -4.9311      2.00000
    209      -4.8888      2.00000
    210      -4.8048      2.00000
    211      -4.7911      2.00000
    212      -4.7596      2.00000
    213      -4.7056      2.00000
    214      -4.6823      2.00000
    215      -4.6622      2.00000
    216      -4.6080      2.00000
    217      -4.5427      2.00000
    218      -3.6769      2.00000
    219      -3.5036      2.00000
    220      -3.3698      2.00000
    221      -3.2584      2.00000
    222      -3.2219      2.00000
    223      -3.1313      2.00000
    224      -3.1225      2.00000
    225      -3.0800      2.00000
    226      -3.0593      2.00000
    227      -3.0409      2.00000
    228      -3.0090      2.00000
    229      -2.9791      2.00000
    230      -2.9679      2.00000
    231      -2.9603      2.00000
    232      -2.9418      2.00000
    233      -2.9361      2.00000
    234      -2.8900      2.00000
    235      -2.8609      2.00000
    236      -2.8456      2.00000
    237      -2.8013      2.00000
    238      -2.7882      2.00000
    239      -2.7621      2.00000
    240      -2.7463      2.00000
    241      -2.7359      2.00000
    242      -2.7282      2.00000
    243      -2.7205      2.00000
    244      -2.7156      2.00000
    245      -2.6804      2.00000
    246      -2.6682      2.00000
    247      -2.6541      2.00000
    248      -2.6320      2.00000
    249      -2.6263      2.00000
    250      -2.6075      2.00000
    251      -2.5941      2.00000
    252      -2.5688      2.00000
    253      -2.5474      2.00000
    254      -2.5460      2.00000
    255      -2.5193      2.00000
    256      -2.5015      2.00000
    257      -2.4823      2.00000
    258      -2.4450      2.00000
    259      -2.4337      2.00000
    260      -2.4031      2.00000
    261      -2.3930      2.00000
    262      -2.3843      2.00000
    263      -2.3502      2.00000
    264      -2.3315      2.00000
    265      -2.2906      2.00000
    266      -2.2724      2.00000
    267      -2.2422      2.00000
    268      -2.2280      2.00000
    269      -2.2088      2.00000
    270      -2.1769      2.00000
    271      -2.1461      2.00000
    272      -2.1289      2.00000
    273      -2.1017      2.00000
    274      -2.0915      2.00000
    275      -2.0460      2.00000
    276      -1.9809      2.00000
    277      -1.8739      2.00000
    278      -1.6602      2.00000
    279      -1.2147      2.00000
    280      -1.1312      2.00000
    281      -1.0466      2.00000
    282      -1.0444      2.00000
    283      -0.9889      2.00000
    284      -0.9581      2.00000
    285      -0.9375      2.00000
    286      -0.8705      2.00000
    287      -0.8452      2.00000
    288      -0.8090      2.00000
    289      -0.7873      2.00000
    290      -0.7767      2.00000
    291      -0.7583      2.00000
    292      -0.7277      2.00000
    293      -0.7152      2.00000
    294      -0.7031      2.00000
    295      -0.7002      2.00000
    296      -0.6783      2.00000
    297      -0.6615      2.00000
    298      -0.6237      2.00000
    299      -0.6201      2.00000
    300      -0.6165      2.00000
    301      -0.6000      2.00000
    302      -0.5649      2.00000
    303      -0.5476      2.00000
    304      -0.5317      2.00000
    305      -0.5168      2.00000
    306      -0.4918      2.00000
    307      -0.4593      2.00000
    308      -0.4469      2.00000
    309      -0.4355      2.00000
    310      -0.4237      2.00000
    311      -0.3866      2.00000
    312      -0.3761      2.00000
    313      -0.3622      2.00000
    314      -0.3487      2.00000
    315      -0.3434      2.00000
    316      -0.3133      2.00000
    317      -0.3069      2.00000
    318      -0.3014      2.00000
    319      -0.2870      2.00000
    320      -0.2795      2.00000
    321      -0.2671      2.00000
    322      -0.2365      2.00000
    323      -0.2273      2.00000
    324      -0.2132      2.00000
    325      -0.2052      2.00000
    326      -0.1893      2.00000
    327      -0.1778      2.00000
    328      -0.1545      2.00000
    329      -0.1376      2.00000
    330      -0.1301      2.00000
    331      -0.1142      2.00000
    332      -0.1069      2.00000
    333      -0.0888      2.00000
    334      -0.0619      2.00000
    335      -0.0337      2.00000
    336      -0.0068      2.00000
    337       0.0049      2.00000
    338       0.0171      2.00000
    339       0.0526      2.00000
    340       0.0594      2.00000
    341       0.0691      2.00000
    342       0.0870      2.00000
    343       0.1033      2.00000
    344       0.1303      2.00000
    345       0.1546      2.00000
    346       0.1824      2.00000
    347       0.2102      2.00000
    348       0.2150      2.00000
    349       0.2202      2.00000
    350       0.2466      2.00000
    351       0.2576      2.00000
    352       0.2839      2.00000
    353       0.2999      2.00000
    354       0.3357      2.00000
    355       0.3418      2.00000
    356       0.3805      2.00000
    357       0.4097      2.00000
    358       0.4135      2.00000
    359       0.4458      2.00000
    360       0.4749      2.00000
    361       0.4932      2.00000
    362       0.5242      2.00000
    363       0.5459      2.00000
    364       0.5640      2.00000
    365       0.6393      2.00000
    366       0.6729      2.00000
    367       0.6968      2.00000
    368       0.7189      2.00000
    369       0.7219      2.00000
    370       0.8696      2.00000
    371       0.8896      2.00000
    372       0.9171      2.00000
    373       0.9594      2.00000
    374       1.0044      2.00000
    375       1.0198      2.00000
    376       1.0317      2.00000
    377       1.0703      2.00000
    378       1.0726      2.00000
    379       1.0860      2.00000
    380       1.1182      2.00000
    381       1.1353      2.00000
    382       1.1612      2.00000
    383       1.1864      2.00000
    384       1.2042      2.00000
    385       1.2129      2.00000
    386       1.2208      2.00000
    387       1.2271      2.00000
    388       1.2398      2.00000
    389       1.2627      2.00000
    390       1.2707      2.00000
    391       1.2823      2.00000
    392       1.3075      2.00000
    393       1.3164      2.00000
    394       1.3301      2.00000
    395       1.3565      2.00000
    396       1.3704      2.00000
    397       1.3910      2.00000
    398       1.4015      2.00000
    399       1.4043      2.00000
    400       1.4099      2.00000
    401       1.4183      2.00000
    402       1.4377      2.00000
    403       1.4438      2.00000
    404       1.4577      2.00000
    405       1.4760      2.00000
    406       1.4847      2.00000
    407       1.4918      2.00000
    408       1.5147      2.00000
    409       1.5245      2.00000
    410       1.5529      2.00000
    411       1.5666      2.00000
    412       1.5736      2.00000
    413       1.5962      2.00000
    414       1.6057      2.00000
    415       1.6142      2.00000
    416       1.6169      2.00000
    417       1.6545      2.00000
    418       1.6772      2.00000
    419       1.6886      2.00000
    420       1.7111      2.00000
    421       1.7193      2.00000
    422       1.7316      2.00000
    423       1.7590      2.00000
    424       1.7746      2.00000
    425       1.7985      2.00000
    426       1.8053      2.00000
    427       1.8310      2.00000
    428       1.8793      2.00000
    429       1.9274      2.00000
    430       1.9596      2.00000
    431       1.9914      2.00000
    432       2.0346      2.00000
    433       7.0420      0.00000
    434       7.8840      0.00000
    435       7.9441      0.00000
    436       8.0477      0.00000
    437       8.0972      0.00000
    438       8.1605      0.00000
    439       8.2612      0.00000
    440       8.3345      0.00000
    441       8.3995      0.00000
    442       8.4777      0.00000
    443       8.4929      0.00000
    444       8.5096      0.00000
    445       8.5416      0.00000
    446       8.5658      0.00000
    447       8.5965      0.00000
    448       8.6216      0.00000
    449       8.6473      0.00000
    450       8.6639      0.00000
    451       8.6808      0.00000
    452       8.7275      0.00000
    453       8.7549      0.00000
    454       8.7974      0.00000
    455       8.8262      0.00000
    456       8.8354      0.00000
    457       8.8630      0.00000
    458       8.8785      0.00000
    459       8.9010      0.00000
    460       8.9323      0.00000
    461       8.9566      0.00000
    462       8.9784      0.00000
    463       9.0016      0.00000
    464       9.0060      0.00000
    465       9.0201      0.00000
    466       9.0443      0.00000
    467       9.0704      0.00000
    468       9.1019      0.00000
    469       9.1109      0.00000
    470       9.1229      0.00000
    471       9.1452      0.00000
    472       9.1609      0.00000
    473       9.1690      0.00000
    474       9.1999      0.00000
    475       9.2081      0.00000
    476       9.2233      0.00000
    477       9.2307      0.00000
    478       9.2437      0.00000
    479       9.2546      0.00000
    480       9.2710      0.00000
    481       9.2830      0.00000
    482       9.2929      0.00000
    483       9.3230      0.00000
    484       9.3304      0.00000
    485       9.3488      0.00000
    486       9.3614      0.00000
    487       9.3667      0.00000
    488       9.3849      0.00000
    489       9.3981      0.00000
    490       9.4199      0.00000
    491       9.4273      0.00000
    492       9.4392      0.00000
    493       9.4696      0.00000
    494       9.4768      0.00000
    495       9.4937      0.00000
    496       9.5049      0.00000
    497       9.5209      0.00000
    498       9.5440      0.00000
    499       9.5486      0.00000
    500       9.5641      0.00000
    501       9.5776      0.00000
    502       9.5838      0.00000
    503       9.5983      0.00000
    504       9.6124      0.00000
    505       9.6152      0.00000
    506       9.6301      0.00000
    507       9.6521      0.00000
    508       9.6637      0.00000
    509       9.6852      0.00000
    510       9.7008      0.00000
    511       9.7117      0.00000
    512       9.7194      0.00000
    513       9.7231      0.00000
    514       9.7529      0.00000
    515       9.7595      0.00000
    516       9.7805      0.00000
    517       9.7953      0.00000
    518       9.8182      0.00000
    519       9.8326      0.00000
    520       9.8532      0.00000
    521       9.8569      0.00000
    522       9.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.037  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16915.16922-16800.88830-15835.33421    42.55888   -13.90839   -43.73945
  Hartree  5576.41704  5621.89345  6107.28141    16.45633     3.15721   -18.61900
  E(xc)   -4053.64671 -4053.11830 -4048.83401     0.18655    -0.20880    -0.09098
  Local   -1937.19388 -2075.47853 -3477.66106   -47.83067    -0.53399    56.08107
  n-local -2183.63623 -2182.78077 -2199.47119     1.45718     0.78308    -0.53230
  augment  1164.21841  1162.70100  1165.74460    -0.93698     0.62647     0.49702
  Kinetic 15136.60721 15112.25631 15074.04284   -16.14748     9.42457     5.92092
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49990   -51.51166   -50.32815    -4.25618    -0.65984    -0.48273
  in kB     -47.42675   -50.37186   -49.21454    -4.16201    -0.64524    -0.47205
  external pressure =      -49.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.394E+01 0.967E+02   -.113E+03 0.557E+01 -.123E+03   0.178E+02 -.951E+01 0.266E+02   0.664E-04 0.130E-03 0.168E-02
   0.103E+03 -.946E+00 0.108E+03   -.124E+03 0.833E+01 -.134E+03   0.204E+02 -.740E+01 0.264E+02   0.234E-03 -.797E-04 -.169E-03
   0.106E+03 0.137E+01 0.909E+02   -.124E+03 0.852E+01 -.116E+03   0.177E+02 -.987E+01 0.255E+02   0.940E-04 -.178E-04 -.162E-02
   -.900E+02 0.156E+00 -.979E+02   0.106E+03 -.115E+02 0.125E+03   -.162E+02 0.113E+02 -.267E+02   0.181E-03 0.750E-05 0.179E-03
   -.107E+03 -.531E+01 -.104E+03   0.125E+03 -.393E+01 0.131E+03   -.187E+02 0.924E+01 -.275E+02   0.400E-03 0.437E-04 -.197E-02
   -.886E+02 -.204E+01 -.105E+03   0.105E+03 -.856E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.576E-04 0.826E-04 0.181E-02
   -.501E+02 0.791E+02 0.967E+02   0.510E+02 -.990E+02 -.123E+03   -.898E+00 0.199E+02 0.266E+02   -.136E-03 -.211E-04 0.172E-02
   -.601E+02 0.846E+02 0.107E+03   0.642E+02 -.106E+03 -.133E+03   -.417E+01 0.210E+02 0.267E+02   -.521E-04 0.715E-04 -.201E-03
   -.564E+02 0.901E+02 0.865E+02   0.569E+02 -.110E+03 -.112E+03   -.619E+00 0.204E+02 0.251E+02   0.127E-04 0.105E-03 -.155E-02
   0.453E+02 -.737E+02 -.914E+02   -.437E+02 0.931E+02 0.118E+03   -.163E+01 -.195E+02 -.264E+02   -.207E-03 0.159E-03 0.113E-03
   0.657E+02 -.847E+02 -.104E+03   -.680E+02 0.105E+03 0.131E+03   0.228E+01 -.205E+02 -.274E+02   -.479E-04 0.364E-03 -.208E-02
   0.451E+02 -.757E+02 -.104E+03   -.444E+02 0.954E+02 0.132E+03   -.725E+00 -.197E+02 -.274E+02   -.169E-03 0.212E-05 0.178E-02
   -.421E+02 -.821E+02 0.971E+02   0.588E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   0.197E-04 -.122E-03 0.170E-02
   -.443E+02 -.858E+02 0.104E+03   0.620E+02 0.962E+02 -.132E+03   -.177E+02 -.105E+02 0.273E+02   -.153E-03 -.168E-03 -.222E-03
   -.467E+02 -.894E+02 0.962E+02   0.639E+02 0.994E+02 -.122E+03   -.171E+02 -.101E+02 0.259E+02   -.283E-03 -.243E-03 -.159E-02
   0.396E+02 0.749E+02 -.105E+03   -.566E+02 -.823E+02 0.132E+03   0.170E+02 0.735E+01 -.275E+02   -.395E-04 -.267E-03 0.888E-04
   0.476E+02 0.864E+02 -.961E+02   -.650E+02 -.961E+02 0.124E+03   0.174E+02 0.960E+01 -.274E+02   -.176E-03 -.480E-03 -.196E-02
   0.413E+02 0.770E+02 -.106E+03   -.587E+02 -.860E+02 0.134E+03   0.173E+02 0.902E+01 -.278E+02   0.165E-03 -.752E-04 0.181E-02
   -.916E+02 -.595E+01 0.984E+02   0.109E+03 -.299E+01 -.126E+03   -.175E+02 0.893E+01 0.272E+02   -.262E-04 -.128E-03 0.107E-02
   -.929E+02 -.623E+01 0.106E+03   0.109E+03 -.416E+01 -.135E+03   -.158E+02 0.104E+02 0.288E+02   0.796E-03 0.305E-03 -.227E-02
   -.930E+02 -.265E+01 0.976E+02   0.110E+03 -.693E+01 -.124E+03   -.172E+02 0.958E+01 0.263E+02   -.864E-04 -.900E-04 0.122E-02
   0.850E+02 -.844E+00 -.105E+03   -.101E+03 0.115E+02 0.133E+03   0.161E+02 -.107E+02 -.273E+02   -.857E-05 -.622E-04 0.123E-02
   0.895E+02 -.928E+01 -.863E+02   -.104E+03 0.206E+02 0.113E+03   0.148E+02 -.113E+02 -.271E+02   0.274E-03 0.360E-04 -.176E-02
   0.852E+02 0.363E+01 -.107E+03   -.102E+03 0.667E+01 0.135E+03   0.164E+02 -.103E+02 -.282E+02   0.834E-04 -.725E-04 0.596E-03
   0.534E+02 -.791E+02 0.979E+02   -.540E+02 0.993E+02 -.125E+03   0.582E+00 -.201E+02 0.271E+02   0.757E-04 0.701E-04 0.105E-02
   0.579E+02 -.749E+02 0.105E+03   -.568E+02 0.941E+02 -.133E+03   -.113E+01 -.192E+02 0.283E+02   -.464E-03 0.598E-03 -.229E-02
   0.505E+02 -.794E+02 0.979E+02   -.506E+02 0.990E+02 -.124E+03   0.978E-01 -.196E+02 0.265E+02   0.903E-04 0.498E-04 0.121E-02
   -.436E+02 0.750E+02 -.105E+03   0.422E+02 -.943E+02 0.132E+03   0.142E+01 0.193E+02 -.272E+02   0.353E-04 -.591E-04 0.125E-02
   -.427E+02 0.812E+02 -.810E+02   0.398E+02 -.100E+03 0.107E+03   0.282E+01 0.190E+02 -.262E+02   -.210E-03 -.111E-03 -.172E-02
   -.460E+02 0.750E+02 -.106E+03   0.450E+02 -.946E+02 0.134E+03   0.982E+00 0.197E+02 -.283E+02   0.899E-05 0.754E-04 0.654E-03
   0.410E+02 0.853E+02 0.979E+02   -.577E+02 -.974E+02 -.125E+03   0.166E+02 0.121E+02 0.268E+02   -.602E-04 0.220E-04 0.107E-02
   0.472E+02 0.818E+02 0.104E+03   -.644E+02 -.923E+02 -.130E+03   0.171E+02 0.103E+02 0.263E+02   -.255E-03 -.152E-02 -.187E-02
   0.450E+02 0.826E+02 0.949E+02   -.621E+02 -.927E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   0.500E-04 0.474E-04 0.125E-02
   -.442E+02 -.752E+02 -.105E+03   0.619E+02 0.842E+02 0.132E+03   -.176E+02 -.896E+01 -.270E+02   -.107E-03 0.827E-04 0.123E-02
   -.508E+02 -.607E+02 -.908E+02   0.679E+02 0.685E+02 0.116E+03   -.171E+02 -.792E+01 -.256E+02   0.235E-03 0.971E-04 -.154E-02
   -.424E+02 -.791E+02 -.105E+03   0.600E+02 0.886E+02 0.133E+03   -.176E+02 -.946E+01 -.280E+02   -.160E-03 0.442E-04 0.602E-03
   -.654E+02 -.236E+02 -.497E+01   0.911E+02 0.427E+02 0.528E+01   -.257E+02 -.191E+02 -.302E+00   -.136E-06 0.938E-05 0.167E-02
   -.709E+02 -.244E+02 0.454E+01   0.965E+02 0.442E+02 -.383E+01   -.257E+02 -.198E+02 -.685E+00   0.136E-03 0.641E-04 -.927E-03
   -.638E+02 -.236E+02 -.539E+01   0.896E+02 0.425E+02 0.600E+01   -.258E+02 -.189E+02 -.599E+00   0.195E-03 0.244E-05 -.568E-03
   0.641E+02 0.245E+02 0.284E+00   -.900E+02 -.434E+02 -.521E+00   0.260E+02 0.189E+02 0.236E+00   -.350E-04 0.469E-04 0.688E-03
   0.720E+02 0.246E+02 0.815E+01   -.967E+02 -.452E+02 -.899E+01   0.248E+02 0.206E+02 0.857E+00   0.124E-03 -.135E-03 -.245E-02
   0.634E+02 0.239E+02 -.163E+01   -.891E+02 -.431E+02 0.167E+01   0.257E+02 0.192E+02 -.404E-01   -.147E-03 -.676E-05 0.181E-02
   0.521E+02 -.414E+02 -.481E+01   -.816E+02 0.542E+02 0.489E+01   0.294E+02 -.128E+02 -.815E-01   0.284E-04 0.419E-05 0.168E-02
   0.561E+02 -.328E+02 0.448E+01   -.858E+02 0.456E+02 -.463E+01   0.297E+02 -.128E+02 0.169E+00   -.141E-04 0.159E-03 -.958E-03
   0.508E+02 -.457E+02 -.364E+01   -.800E+02 0.586E+02 0.428E+01   0.292E+02 -.129E+02 -.655E+00   -.104E-03 0.306E-04 -.588E-03
   -.522E+02 0.482E+02 -.119E+01   0.814E+02 -.609E+02 0.888E+00   -.291E+02 0.127E+02 0.303E+00   -.118E-03 -.270E-04 0.705E-03
   -.553E+02 0.291E+02 0.925E+01   0.861E+02 -.398E+02 -.994E+01   -.308E+02 0.106E+02 0.702E+00   -.534E-03 -.373E-03 -.245E-02
   -.528E+02 0.433E+02 -.203E+01   0.823E+02 -.559E+02 0.198E+01   -.295E+02 0.127E+02 0.525E-01   0.314E-04 -.391E-04 0.180E-02
   0.112E+02 0.661E+02 -.568E+00   -.745E+01 -.979E+02 0.301E+00   -.372E+01 0.318E+02 0.269E+00   0.382E-04 0.294E-04 0.168E-02
   -.425E+01 0.650E+02 0.129E+02   0.922E+01 -.967E+02 -.131E+02   -.492E+01 0.318E+02 0.199E+00   0.377E-03 0.736E-04 -.111E-02
   0.110E+02 0.678E+02 -.337E+01   -.736E+01 -.995E+02 0.362E+01   -.368E+01 0.317E+02 -.264E+00   0.825E-04 -.115E-03 -.577E-03
   -.906E+01 -.695E+02 -.932E+01   0.555E+01 0.101E+03 0.993E+01   0.351E+01 -.320E+02 -.601E+00   0.120E-04 -.126E-03 0.728E-03
   -.489E+00 -.664E+02 0.287E+01   -.537E+01 0.980E+02 -.298E+01   0.589E+01 -.317E+02 0.105E+00   0.596E-04 -.274E-04 -.252E-02
   -.102E+02 -.667E+02 -.414E+01   0.645E+01 0.986E+02 0.448E+01   0.380E+01 -.319E+02 -.339E+00   -.610E-04 0.407E-04 0.181E-02
   -.859E+02 0.127E+02 0.253E+00   0.114E+03 0.213E+01 -.123E+01   -.285E+02 -.148E+02 0.982E+00   0.164E-05 0.521E-04 0.142E-02
   -.845E+02 0.496E+01 0.301E+02   0.113E+03 0.103E+02 -.338E+02   -.281E+02 -.152E+02 0.369E+01   0.264E-03 0.463E-04 -.967E-03
   -.870E+02 0.124E+02 -.829E+00   0.115E+03 0.245E+01 0.125E+00   -.285E+02 -.149E+02 0.707E+00   0.441E-04 -.161E-03 -.508E-03
   0.847E+02 -.157E+02 -.143E+01   -.113E+03 0.911E+00 0.617E+00   0.286E+02 0.148E+02 0.832E+00   0.132E-03 -.493E-04 0.727E-03
   0.646E+02 0.406E+01 -.105E+02   -.905E+02 -.208E+02 0.125E+02   0.260E+02 0.167E+02 -.200E+01   0.263E-03 0.117E-03 -.226E-02
   0.857E+02 -.138E+02 -.168E-01   -.114E+03 -.973E+00 -.448E+00   0.284E+02 0.148E+02 0.475E+00   -.281E-04 0.885E-04 0.156E-02
   0.325E+02 -.802E+02 0.171E+01   -.595E+02 0.974E+02 -.283E+01   0.270E+02 -.172E+02 0.113E+01   -.127E-03 -.225E-04 0.141E-02
   0.386E+02 -.732E+02 0.152E+02   -.660E+02 0.902E+02 -.179E+02   0.274E+02 -.169E+02 0.268E+01   -.191E-03 0.156E-03 -.104E-02
   0.328E+02 -.824E+02 0.180E+01   -.600E+02 0.998E+02 -.283E+01   0.271E+02 -.174E+02 0.105E+01   -.375E-04 0.133E-03 -.365E-03
   -.335E+02 0.845E+02 -.794E+00   0.607E+02 -.102E+03 -.406E-01   -.272E+02 0.176E+02 0.855E+00   0.668E-04 0.145E-03 0.732E-03
   -.463E+02 0.586E+02 -.211E+01   0.741E+02 -.727E+02 0.364E+01   -.278E+02 0.141E+02 -.154E+01   0.189E-03 0.115E-03 -.222E-02
   -.311E+02 0.810E+02 -.296E+01   0.581E+02 -.982E+02 0.283E+01   -.270E+02 0.172E+02 0.146E+00   -.874E-05 -.463E-04 0.158E-02
   0.551E+02 0.679E+02 -.447E+01   -.565E+02 -.100E+03 0.411E+01   0.147E+01 0.321E+02 0.363E+00   0.442E-04 -.313E-04 0.140E-02
   0.625E+02 0.742E+02 0.236E+01   -.647E+02 -.107E+03 -.226E+01   0.211E+01 0.323E+02 -.814E-01   -.203E-03 -.329E-03 -.812E-03
   0.543E+02 0.678E+02 -.226E+01   -.558E+02 -.999E+02 0.219E+01   0.149E+01 0.321E+02 0.921E-01   -.247E-03 -.802E-04 -.380E-03
   -.532E+02 -.666E+02 0.934E+01   0.546E+02 0.985E+02 -.118E+02   -.140E+01 -.319E+02 0.244E+01   -.123E-03 -.262E-04 0.811E-03
   -.408E+02 -.576E+02 0.114E+02   0.403E+02 0.889E+02 -.123E+02   0.405E+00 -.314E+02 0.826E+00   -.344E-03 -.893E-03 -.243E-02
   -.547E+02 -.680E+02 0.154E+01   0.561E+02 0.100E+03 -.235E+01   -.139E+01 -.320E+02 0.824E+00   0.122E-03 -.328E-04 0.156E-02
   -.169E+00 0.269E+00 0.272E+02   0.209E+00 -.220E-01 -.601E+02   -.408E-01 -.248E+00 0.329E+02   -.150E-04 -.228E-04 0.134E-02
   -.275E+02 -.615E+02 0.134E+02   0.382E+02 0.870E+02 -.292E+02   -.107E+02 -.254E+02 0.155E+02   0.428E-03 0.626E-03 -.199E-02
   0.582E+00 0.127E+01 0.404E+02   -.782E+00 -.132E+01 -.732E+02   0.201E+00 0.627E-01 0.328E+02   0.591E-04 0.952E-04 -.445E-03
   0.785E+00 -.977E+00 0.206E+02   -.609E+00 0.199E+01 -.534E+02   -.181E+00 -.102E+01 0.329E+02   -.674E-04 -.425E-04 0.632E-03
   0.147E+02 0.315E+02 -.416E+01   -.329E+02 -.669E+02 -.450E+01   0.182E+02 0.354E+02 0.867E+01   0.367E-03 0.709E-03 -.293E-02
   -.176E-01 0.443E+00 0.308E+02   -.337E-01 -.411E+00 -.636E+02   0.512E-01 -.316E-01 0.329E+02   0.217E-04 0.288E-05 0.161E-02
   0.105E+03 0.449E+02 -.335E+01   -.104E+03 -.457E+02 0.337E+01   -.192E+01 0.824E+00 -.181E-01   0.735E-04 -.865E-04 0.307E-02
   0.105E+03 0.575E+02 0.869E+01   -.103E+03 -.575E+02 -.891E+01   -.252E+01 -.220E+00 0.234E+00   0.135E-03 -.254E-03 -.155E-02
   0.109E+03 0.497E+02 0.121E+02   -.107E+03 -.504E+02 -.114E+02   -.189E+01 0.732E+00 -.732E+00   0.131E-03 0.235E-03 -.152E-02
   -.109E+03 -.478E+02 -.741E+01   0.107E+03 0.485E+02 0.700E+01   0.198E+01 -.790E+00 0.412E+00   -.892E-04 0.390E-03 0.143E-02
   -.111E+03 -.556E+02 0.542E+01   0.109E+03 0.546E+02 -.495E+01   0.274E+01 0.922E+00 -.447E+00   0.331E-03 0.551E-03 -.451E-02
   -.108E+03 -.487E+02 0.761E+01   0.106E+03 0.494E+02 -.712E+01   0.198E+01 -.761E+00 -.490E+00   0.244E-04 -.135E-03 0.339E-02
   -.953E+02 0.700E+02 -.171E+01   0.950E+02 -.679E+02 0.173E+01   0.320E+00 -.213E+01 -.204E-01   0.608E-04 -.276E-04 0.322E-02
   -.900E+02 0.503E+02 0.128E+02   0.900E+02 -.486E+02 -.134E+02   0.305E-01 -.173E+01 0.604E+00   0.387E-03 -.113E-03 -.152E-02
   -.954E+02 0.721E+02 0.125E+02   0.953E+02 -.700E+02 -.118E+02   0.140E+00 -.203E+01 -.695E+00   -.292E-03 -.188E-03 -.115E-02
   0.896E+02 -.757E+02 -.801E+01   -.894E+02 0.735E+02 0.761E+01   -.188E+00 0.213E+01 0.404E+00   -.115E-03 -.108E-03 0.129E-02
   0.131E+03 -.724E+02 0.753E+01   -.127E+03 0.700E+02 -.722E+01   -.357E+01 0.244E+01 -.304E+00   -.417E-03 0.529E-03 -.462E-02
   0.954E+02 -.693E+02 0.588E+01   -.951E+02 0.672E+02 -.540E+01   -.310E+00 0.208E+01 -.485E+00   0.319E-04 0.257E-03 0.325E-02
   -.111E+02 -.118E+03 -.614E+00   0.949E+01 0.117E+03 0.683E+00   0.162E+01 0.134E+01 -.719E-01   -.165E-03 0.654E-04 0.313E-02
   0.173E+02 -.104E+03 0.104E+02   -.180E+02 0.102E+03 -.110E+02   0.675E+00 0.130E+01 0.572E+00   -.193E-03 0.528E-03 -.182E-02
   -.997E+01 -.118E+03 0.139E+02   0.834E+01 0.117E+03 -.133E+02   0.163E+01 0.119E+01 -.685E+00   0.125E-03 -.600E-04 -.979E-03
   0.142E+02 0.114E+03 -.143E+02   -.124E+02 -.113E+03 0.137E+02   -.175E+01 -.128E+01 0.612E+00   0.118E-03 -.254E-03 0.135E-02
   -.267E+02 0.132E+03 0.811E+01   0.260E+02 -.128E+03 -.798E+01   0.560E+00 -.378E+01 -.126E+00   0.450E-03 -.492E-03 -.461E-02
   0.123E+02 0.118E+03 0.599E+01   -.107E+02 -.117E+03 -.550E+01   -.164E+01 -.131E+01 -.495E+00   0.142E-04 -.789E-04 0.329E-02
   0.214E+00 0.310E+01 -.606E+02   0.101E+00 -.318E+01 0.601E+02   -.311E+00 0.627E-01 0.478E+00   0.160E-03 0.256E-03 -.236E-03
   -.800E+01 0.410E+01 -.455E+02   0.776E+01 -.411E+01 0.461E+02   0.244E+00 -.190E-02 -.590E+00   0.614E-04 -.843E-04 -.314E-02
   0.135E+01 0.124E+01 -.552E+02   -.130E+01 -.121E+01 0.555E+02   -.496E-01 -.241E-01 -.322E+00   0.985E-04 0.241E-04 0.377E-02
   0.266E+01 0.149E+02 0.401E+02   -.261E+01 -.146E+02 -.408E+02   -.746E-01 -.288E+00 0.722E+00   -.487E-04 -.187E-03 0.338E-03
   0.114E+01 -.428E+01 0.611E+02   -.137E+01 0.428E+01 -.604E+02   0.229E+00 -.276E-03 -.737E+00   -.411E-03 -.152E-03 -.379E-02
   -.331E+00 -.131E+00 0.492E+02   0.357E+00 0.129E+00 -.492E+02   -.256E-01 0.365E-02 -.312E-01   -.106E-03 0.882E-05 0.378E-02
   0.471E+01 0.158E+01 -.659E+02   -.458E+01 -.157E+01 0.657E+02   -.127E+00 -.135E-01 0.203E+00   -.756E-04 -.429E-05 0.241E-02
   0.642E+01 -.139E+02 -.423E+02   -.668E+01 0.137E+02 0.419E+02   0.244E+00 0.213E+00 0.388E+00   -.411E-03 -.264E-03 -.441E-02
   0.870E+00 0.173E+01 -.428E+02   -.852E+00 -.171E+01 0.437E+02   -.143E-01 -.217E-01 -.918E+00   -.188E-03 -.156E-04 0.196E-02
   -.581E+01 0.201E+01 0.403E+02   0.578E+01 -.203E+01 -.408E+02   0.241E-01 0.163E-01 0.453E+00   0.120E-03 0.105E-03 0.259E-02
   -.135E+02 0.225E+02 0.526E+02   0.135E+02 -.223E+02 -.535E+02   0.542E-01 -.254E+00 0.874E+00   0.455E-04 0.214E-03 -.466E-02
   -.174E+01 -.215E+01 0.614E+02   0.168E+01 0.215E+01 -.608E+02   0.533E-01 0.588E-02 -.627E+00   0.126E-03 0.195E-04 0.182E-02
   0.102E+02 0.409E+02 -.138E+01   -.112E+02 -.401E+02 0.152E+01   0.100E+01 -.765E+00 -.172E+00   0.870E-05 0.417E-04 0.133E-02
   0.733E+01 0.294E+02 0.141E+02   -.841E+01 -.289E+02 -.140E+02   0.112E+01 -.559E+00 -.478E-01   0.390E-03 0.494E-04 -.859E-03
   0.913E+01 0.416E+02 -.277E+01   -.101E+02 -.408E+02 0.340E+01   0.101E+01 -.869E+00 -.583E+00   -.115E-03 0.231E-04 -.526E-03
   -.759E+01 -.436E+02 -.187E+01   0.863E+01 0.427E+02 0.183E+01   -.102E+01 0.841E+00 0.285E-01   0.409E-04 -.102E-03 0.629E-03
   -.201E+02 -.422E+02 -.517E+00   0.219E+02 0.411E+02 0.356E+00   -.180E+01 0.112E+01 0.215E+00   0.630E-03 0.343E-04 -.217E-02
   -.952E+01 -.419E+02 -.316E+00   0.105E+02 0.411E+02 0.694E+00   -.104E+01 0.765E+00 -.412E+00   0.224E-05 0.203E-04 0.146E-02
   -.407E+02 -.130E+02 -.106E+01   0.405E+02 0.117E+02 0.120E+01   0.182E+00 0.130E+01 -.164E+00   -.456E-04 -.218E-04 0.132E-02
   -.386E+02 -.859E+01 0.104E+02   0.385E+02 0.749E+01 -.106E+02   0.703E-01 0.114E+01 0.297E+00   -.280E-03 0.225E-04 -.934E-03
   -.409E+02 -.128E+02 -.278E+01   0.406E+02 0.116E+02 0.348E+01   0.291E+00 0.130E+01 -.652E+00   0.470E-04 -.110E-03 -.422E-03
   0.425E+02 0.141E+02 0.939E+00   -.422E+02 -.128E+02 -.941E+00   -.271E+00 -.121E+01 -.115E-01   0.316E-05 0.768E-04 0.623E-03
   0.495E+02 0.597E+01 0.173E+01   -.495E+02 -.396E+01 -.172E+01   -.712E-01 -.200E+01 0.124E-01   -.123E-03 0.344E-03 -.210E-02
   0.415E+02 0.123E+02 -.994E+00   -.413E+02 -.110E+02 0.132E+01   -.146E+00 -.128E+01 -.368E+00   -.684E-04 0.963E-05 0.146E-02
   0.316E+02 -.280E+02 -.284E+01   -.305E+02 0.285E+02 0.298E+01   -.116E+01 -.486E+00 -.175E+00   0.168E-04 -.124E-04 0.133E-02
   0.278E+02 -.225E+02 0.348E+01   -.272E+02 0.228E+02 -.420E+01   -.581E+00 -.327E+00 0.800E+00   -.229E-03 -.300E-03 -.110E-02
   0.314E+02 -.315E+02 -.146E+01   -.302E+02 0.319E+02 0.201E+01   -.132E+01 -.409E+00 -.516E+00   -.284E-04 -.789E-05 -.475E-03
   -.306E+02 0.298E+02 -.103E+01   0.293E+02 -.303E+02 0.948E+00   0.123E+01 0.546E+00 0.903E-01   -.213E-04 0.216E-05 0.586E-03
   -.233E+02 0.253E+02 0.843E+01   0.224E+02 -.265E+02 -.782E+01   0.802E+00 0.118E+01 -.573E+00   -.317E-03 -.123E-02 -.196E-02
   -.319E+02 0.293E+02 -.106E+01   0.307E+02 -.298E+02 0.151E+01   0.121E+01 0.506E+00 -.482E+00   0.724E-04 -.321E-04 0.145E-02
   0.737E+00 0.132E+01 -.774E+02   -.805E+00 -.155E+01 0.852E+02   0.526E-01 0.221E+00 -.782E+01   -.123E-04 -.132E-04 0.792E-04
   -.974E+01 -.166E+02 -.716E+02   0.112E+02 0.194E+02 0.791E+02   -.138E+01 -.252E+01 -.760E+01   0.447E-04 0.998E-04 -.444E-03
   -.140E+00 0.329E-01 -.756E+02   0.152E+00 -.369E-01 0.834E+02   -.123E-01 0.189E-02 -.784E+01   0.163E-05 -.123E-05 0.394E-03
   0.784E-01 0.534E+00 -.754E+02   -.943E-01 -.590E+00 0.832E+02   0.135E-01 0.522E-01 -.785E+01   -.488E-05 -.343E-05 0.273E-03
   -.171E+02 -.308E+02 0.529E+02   0.193E+02 0.355E+02 -.588E+02   -.226E+01 -.465E+01 0.586E+01   0.390E-04 0.872E-04 -.587E-03
   -.196E+00 0.328E+00 -.749E+02   0.225E+00 -.351E+00 0.827E+02   -.274E-01 0.268E-01 -.782E+01   0.695E-05 0.538E-05 0.175E-03
   0.165E+02 0.332E+02 -.412E+02   -.188E+02 -.387E+02 0.452E+02   0.243E+01 0.585E+01 -.408E+01   0.946E-04 0.229E-03 -.415E-03
 -----------------------------------------------------------------------------------------------
   -.202E+01 -.811E+01 -.116E+03   -.423E-12 0.995E-13 -.547E-12   0.202E+01 0.811E+01 0.116E+03   0.105E-02 -.107E-02 0.360E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84486      0.70554      0.42463         0.008859     -0.001423      0.016681
      2.66335      0.62070      7.41401         0.050212     -0.012423      0.001372
      2.82919      0.68574     14.23885        -0.008710      0.019151     -0.037479
      1.88433      7.55013      6.39560         0.016586     -0.000214     -0.006829
      2.00650      7.57636     13.27076         0.070281      0.000815     -0.010286
      1.88690      7.55869     20.20683         0.015193     -0.002243      0.021021
      7.57420      2.12547      0.43669        -0.004123      0.008116      0.016683
      7.70498      2.06755      7.42258        -0.012334      0.024690     -0.018513
      7.52991      2.11041     14.26349        -0.033258     -0.010842     -0.018299
     -2.63845      6.12338      6.35869        -0.022619      0.014507      0.001134
     -2.84384      6.21175     13.24771        -0.023360      0.042144     -0.007416
     -2.70429      6.14016     20.19564        -0.008802      0.013510      0.020314
      3.95555      5.47393      0.42007        -0.006037     -0.008486      0.017505
      3.97461      5.46219      7.33638        -0.026665     -0.073944     -0.016778
      3.94038      5.43208     14.23919         0.016001     -0.035339     -0.043587
      0.84725      2.96125      6.42730        -0.000476     -0.036491      0.003187
      0.79543      2.74164     13.30695        -0.022412     -0.070817      0.032800
      0.83721      2.88821     20.21194        -0.006311     -0.005341      0.029427
      1.95113      7.63551      3.89583        -0.008736     -0.006571      0.006123
      1.86050      7.53781     10.77350         0.120657      0.000258     -0.045206
      1.93353      7.59646     17.70599        -0.008115     -0.001889      0.009737
      2.93279      0.74613      2.92685        -0.011620     -0.000070      0.021058
      2.96312      0.75518      9.89184         0.076039     -0.005135     -0.000453
      2.89146      0.71268     16.74097        -0.004857     -0.004181      0.001805
     -2.72159      6.16849      3.86013         0.005480     -0.006225      0.010798
     -2.68179      6.14166     10.76089        -0.048930      0.057522     -0.026245
     -2.74035      6.15118     17.69360         0.004010     -0.004847      0.010118
      7.47071      2.17128      2.93621         0.003167     -0.007959      0.018372
      7.38554      2.19697      9.89337        -0.061796      0.031223     -0.020091
      7.46098      2.15621     16.76054        -0.004389     -0.005823      0.013656
      0.84624      2.74751      3.92413        -0.001343      0.003493      0.015332
      0.77435      2.65579     10.84457        -0.040019     -0.215992      0.045078
      0.82464      2.81239     17.71215        -0.001501      0.003930      0.020590
      3.97356      5.42559      2.92187         0.003554      0.011932      0.021095
      3.95645      5.46364      9.84441        -0.012533     -0.052790     -0.048012
      3.95841      5.41183     16.74449         0.002355      0.018336     -0.016098
     -0.82624      4.03949      1.68832         0.000090      0.001580      0.006114
     -0.83246      4.04304      8.66688        -0.014257     -0.010937      0.028089
     -0.84453      4.01877     15.50086        -0.027649     -0.025760      0.004858
      5.64874      4.26863      5.10890        -0.008178      0.000356     -0.000579
      5.64300      4.23012     12.00228         0.030125     -0.009222      0.009257
      5.63050      4.25182     18.94369        -0.000751      0.004911     -0.000822
      1.72561      5.54938      1.67973        -0.000050     -0.001343      0.004668
      1.72444      5.56595      8.58223        -0.010424      0.004380      0.018992
      1.71288      5.52966     15.49894         0.035049     -0.011135     -0.009380
      3.07848      2.76116      5.15721         0.004981     -0.013477     -0.000636
      3.05292      2.73983     12.04302         0.011928     -0.071088      0.018085
      3.07064      2.75749     18.94147        -0.005691      0.000836      0.002941
     -0.84780      7.01402      1.65839        -0.000403      0.000132      0.004154
     -0.88016      7.00555      8.59960         0.047063     -0.001070     -0.006233
     -0.87788      6.98517     15.47462        -0.005566      0.036579     -0.006655
      5.67369      1.31749      5.17447         0.002632     -0.000593      0.003858
      5.62816      1.25818     12.05647         0.029115     -0.029972     -0.005865
      5.64459      1.29054     18.95735         0.001362     -0.005994      0.003529
      5.04162      1.05184      1.61623        -0.002931     -0.001534      0.009874
      4.96451      1.05777      8.43655         0.053549      0.004564     -0.024305
      5.01599      1.02371     15.43724        -0.003771     -0.004177      0.003412
     -0.23898      7.28511      5.10155        -0.001467     -0.006653      0.016945
     -0.19721      7.19673     12.13479         0.087662     -0.007965     -0.019065
     -0.24428      7.25180     18.91925         0.003062      0.001316      0.012087
      6.16526      3.85299      1.61916         0.000866     -0.001164      0.010182
      6.17471      3.82839      8.46602        -0.021479      0.049873     -0.030781
      6.14816      3.84468     15.44146        -0.003080      0.005102      0.018240
     -1.34175      4.43116      5.06503        -0.002640      0.005001      0.021183
     -1.37466      4.50274     12.11655        -0.010397      0.067069     -0.016666
     -1.36336      4.44307     18.92587        -0.005089      0.002031      0.010783
      3.16324      3.42307      1.65021         0.000730      0.001350      0.013295
      3.14551      3.43474      8.59615        -0.062834     -0.076901      0.018250
      3.14639      3.40073     15.47543        -0.003174     -0.008541      0.020460
      1.63535      4.88165      5.03712        -0.009308     -0.008939      0.027514
      1.54906      4.78397     12.01832        -0.050361     -0.145768     -0.045577
      1.62632      4.87814     18.90692         0.001383     -0.002054      0.009574
      0.01463      0.01518      1.90650        -0.000124     -0.000091      0.014175
      4.69028      8.10794      9.08112         0.033086      0.043544     -0.188479
      4.76820      8.27346     15.71344         0.001243      0.004830      0.024072
      0.01798      0.00678      5.35902        -0.004223     -0.008789      0.049912
      9.51113     -0.02369     12.14019         0.052926      0.059673     -0.000823
      0.00655      0.00965     19.16875        -0.000150      0.000355      0.013272
      1.20453      2.08751      1.66548         0.000675      0.000079      0.003288
      1.13651      2.04698      8.58762        -0.066709     -0.138972      0.005691
      1.19579      2.07107     15.54536        -0.001960     -0.007111      0.029635
      3.58599      6.22186      5.08633        -0.004593     -0.014054      0.008601
      3.50109      6.04700     12.05500        -0.009276     -0.054861      0.010472
      3.58342      6.20984     18.95329         0.001183     -0.001596     -0.004630
      7.17330      0.01721      1.65726        -0.000691     -0.000464     -0.001085
      7.11586      0.01855      8.55793        -0.008062      0.010377     -0.044690
      7.15636      0.00189     15.52375         0.008951     -0.002216      0.001696
      2.39589      0.01983      5.08335         0.000856      0.000190      0.006810
      2.62301     -0.02370     12.03955         0.056008      0.025109      0.005219
      2.39958      0.00805     18.95442         0.001941     -0.001536     -0.000959
     -3.56951      6.21545      1.64515         0.000439     -0.000465     -0.000300
     -3.44797      6.20219      8.50314        -0.057339      0.000905     -0.027578
      5.96638      6.20587     15.51225        -0.000273      0.012901     -0.005408
     -1.18138      2.07156      5.10020         0.000652      0.002571      0.004858
      8.10631      2.26532     12.06076        -0.110361      0.047843      0.009117
     -1.19105      2.08179     18.96181        -0.002144      0.001598      0.003283
      0.03261      5.51592      6.81680         0.004497     -0.020029      0.021935
      0.01574      5.48397     13.83400         0.008329     -0.018699      0.007638
      0.01831      5.52210     20.68344        -0.000348     -0.000771      0.000307
      4.75952      2.84979      6.79273        -0.022698      0.008401     -0.002423
      4.74675      2.77414     13.77431        -0.004862     -0.003374      0.017767
      4.77453      2.78180     20.65822        -0.000483      0.001208     -0.001789
      4.80119      2.76236      3.37978         0.000268     -0.002698     -0.001316
      4.77515      2.72506     10.25949        -0.021863      0.017448     -0.005249
      4.78755      2.75566     17.24521         0.003930     -0.004635      0.005127
      0.00253      5.56257      3.35512        -0.000632     -0.001400      0.006167
     -0.00024      5.57277     10.28718         0.000175      0.007567      0.005359
     -0.00953      5.52615     17.23244        -0.003344      0.004104      0.000281
      3.68794      0.27248      1.65609         0.004514     -0.003296     -0.034146
      3.62933      0.26104      8.57350         0.033292     -0.023489     -0.007589
      3.66125      0.24666     15.48111         0.063416     -0.064587      0.042091
      1.11988      8.05489      5.13899         0.016452     -0.002302     -0.007692
      1.14177      8.00522     12.06168         0.001929      0.015574      0.052406
      1.10935      8.03187     18.95261        -0.012166      0.007549     -0.032499
      7.51614      3.06928      1.67006        -0.003261      0.001426     -0.025963
      7.52457      3.05768      8.60084         0.014142      0.038243      0.032006
      7.49344      3.05459     15.50139         0.007326      0.066945      0.041313
     -2.68560      5.22528      5.09201        -0.006304      0.015400     -0.013058
     -2.74548      5.25860     12.03247         0.012258      0.011003      0.019978
     -2.71594      5.22550     18.94490        -0.001708     -0.010666     -0.037258
      3.16929      4.98528      1.66966        -0.004829     -0.000614     -0.031188
      3.16528      4.99674      8.57535         0.009227      0.027230      0.080367
      3.15659      4.96216     15.50025        -0.060111     -0.007469      0.039696
      1.63139      3.32149      5.13228        -0.034739     -0.026434      0.005041
      1.58003      3.21734     12.05519        -0.088677     -0.021159      0.032168
      1.62480      3.31616     18.94842         0.012802      0.006734     -0.027282
     -4.76435      8.25146      6.33742        -0.014578     -0.016451     -0.006285
      0.14426      0.31542     13.04405         0.066491      0.220901     -0.118466
      0.00811      0.00919     20.14808         0.000104     -0.002070     -0.017048
      0.01300      0.00835      2.88513        -0.002415     -0.003296     -0.016810
      0.26458      0.60059     11.43350        -0.054861      0.050005     -0.089049
      4.77209      8.27078     16.69376         0.002112      0.003963     -0.027457
      4.37249      7.33769      9.61287         0.111016      0.328543      0.008401
 -----------------------------------------------------------------------------------
    total drift:                                0.001010     -0.001520     -0.005485


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.25692965 eV

  energy  without entropy=     -941.25692965  energy(sigma->0) =     -941.25692965
 
 d Force = 0.1397885E-01[ 0.119E-01, 0.160E-01]  d Energy = 0.1398507E-01-0.622E-05
 d Force = 0.8452776E+00[ 0.829E+00, 0.862E+00]  d Ewald  = 0.8452989E+00-0.213E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.49990     -4.25618     -0.48273
     -4.25618    -51.51166     -0.65984
     -0.48273     -0.65984    -50.32815
  FORCES: max atom, RMS     0.346894    0.065497
  FORCE total and by dimension    0.755344    0.328543
  Stress total and by dimension   87.041256   51.511656
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.275E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2427
 eigenvalue spectrum of G is  0.2709  0.2144


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61450.55 KBytes
  max/ min on nodes  :       5754.28       4784.68

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   12.22: real time   12.40


----------------------------------------- Iteration   21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1183554E-01  (-0.1360062E+00)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8796129 magnetization 

 Broyden mixing:
  rms(total) = 0.34036E-01    rms(broyden)= 0.33942E-01
  rms(prec ) = 0.34549E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.71544795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75532254
  PAW double counting   =    101768.26109012  -101764.65203311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.31937629
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.26876547 eV

  energy without entropy =     -941.26876547  energy(sigma->0) =     -941.26876547


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3292369E-02  (-0.3884934E-02)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8800269 magnetization 

 Broyden mixing:
  rms(total) = 0.13057E-01    rms(broyden)= 0.13021E-01
  rms(prec ) = 0.13734E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0198
  1.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.74531518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75757383
  PAW double counting   =    101766.77894954  -101763.17261954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29232571
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27205784 eV

  energy without entropy =     -941.27205784  energy(sigma->0) =     -941.27205784


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5027
 total energy-change (2. order) : 0.3683855E-03  (-0.1217904E-03)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8797411 magnetization 

 Broyden mixing:
  rms(total) = 0.76177E-02    rms(broyden)= 0.76128E-02
  rms(prec ) = 0.80639E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5605
  1.0275  2.0935

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.79325319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76194091
  PAW double counting   =    101766.05002552  -101762.44517652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.24690539
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27168945 eV

  energy without entropy =     -941.27168945  energy(sigma->0) =     -941.27168945


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4269
 total energy-change (2. order) : 0.8378329E-04  (-0.8182538E-04)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8794475 magnetization 

 Broyden mixing:
  rms(total) = 0.24168E-02    rms(broyden)= 0.24135E-02
  rms(prec ) = 0.25761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3586
  2.1336  0.9712  0.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.79678343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76363936
  PAW double counting   =    101764.72891657  -101761.12488273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.24417467
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27160567 eV

  energy without entropy =     -941.27160567  energy(sigma->0) =     -941.27160567


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.51

 eigenvalue-minimisations  :  6170
 total energy-change (2. order) : 0.2056629E-04  (-0.5588353E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8794459 magnetization 

 Broyden mixing:
  rms(total) = 0.11129E-02    rms(broyden)= 0.11123E-02
  rms(prec ) = 0.11864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  2.3263  1.1514  1.1514  0.9561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.78511145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76286231
  PAW double counting   =    101764.46777056  -101760.86369687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.25508887
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27158510 eV

  energy without entropy =     -941.27158510  energy(sigma->0) =     -941.27158510


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 43
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5799
 total energy-change (2. order) :-0.1591543E-06  (-0.2038225E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8794897 magnetization 

 Broyden mixing:
  rms(total) = 0.48503E-03    rms(broyden)= 0.48454E-03
  rms(prec ) = 0.52879E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4695
  2.4957  1.3655  1.0275  1.2294  1.2294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.77882484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76247247
  PAW double counting   =    101764.18603412  -101760.58184987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.26109637
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27158526 eV

  energy without entropy =     -941.27158526  energy(sigma->0) =     -941.27158526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   21(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4468
 total energy-change (2. order) :-0.2417364E-06  (-0.7343856E-06)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8794897 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.66672125
  -Hartree energ DENC   =    -17304.77972024
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76263708
  PAW double counting   =    101764.10934147  -101760.50508291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.26044013
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.27158550 eV

  energy without entropy =     -941.27158550  energy(sigma->0) =     -941.27158550


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2479       2 -71.6003       3 -71.5931       4 -71.3299       5 -71.7846
       6 -71.2539       7 -71.2322       8 -71.5808       9 -71.6330      10 -71.3715
      11 -71.7111      12 -71.2563      13 -71.2503      14 -71.5061      15 -71.6087
      16 -71.3165      17 -71.7850      18 -71.2484      19 -71.3016      20 -71.7808
      21 -71.3382      22 -71.2227      23 -71.6426      24 -71.4571      25 -71.3345
      26 -71.7355      27 -71.3344      28 -71.2106      29 -71.6848      30 -71.4750
      31 -71.2893      32 -71.9119      33 -71.3495      34 -71.2200      35 -71.6933
      36 -71.4739      37 -71.4573      38 -71.8132      39 -71.7826      40 -71.5752
      41 -72.0323      42 -71.5264      43 -71.4636      44 -71.7338      45 -71.7947
      46 -71.5716      47 -71.9896      48 -71.5308      49 -71.4686      50 -71.8209
      51 -71.7609      52 -71.5470      53 -72.0974      54 -71.5249      55 -71.4403
      56 -71.8055      57 -71.7207      58 -71.5286      59 -72.1501      60 -71.5064
      61 -71.4282      62 -71.8015      63 -71.7381      64 -71.5397      65 -72.0604
      66 -71.5057      67 -71.4393      68 -71.7379      69 -71.7421      70 -71.5293
      71 -72.1058      72 -71.5074      73 -70.9093      74 -70.9763      75 -71.1800
      76 -71.0520      77 -74.6862      78 -70.9684      79 -44.3282      80 -44.9696
      81 -44.5295      82 -44.4289      83 -45.1252      84 -44.3892      85 -44.3220
      86 -44.5973      87 -44.5688      88 -44.4503      89 -45.0543      90 -44.3859
      91 -44.3127      92 -44.6992      93 -44.5758      94 -44.4468      95 -45.1056
      96 -44.3776      97 -44.8833      98 -44.9762      99 -44.6602     100 -44.6929
     101 -44.9891     102 -44.5684     103 -44.7029     104 -45.1023     105 -44.8206
     106 -44.5786     107 -45.0328     108 -44.7294     109 -86.2793     110 -86.6529
     111 -86.5697     112 -86.3628     113 -86.8697     114 -86.3411     115 -86.2706
     116 -86.6517     117 -86.5878     118 -86.3846     119 -86.8088     120 -86.3406
     121 -86.2792     122 -86.6098     123 -86.5860     124 -86.3669     125 -86.8805
     126 -86.3434     127 -35.7804     128 -38.2962     129 -35.6807     130 -35.6380
     131 -38.1309     132 -35.8754     133 -35.7019
 
 
 
 E-fermi :   2.2895     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2523      2.00000
      2     -36.2511      2.00000
      3     -36.2109      2.00000
      4     -36.2022      2.00000
      5     -36.1514      2.00000
      6     -36.1083      2.00000
      7     -36.1015      2.00000
      8     -36.0726      2.00000
      9     -35.9880      2.00000
     10     -35.9310      2.00000
     11     -35.8488      2.00000
     12     -35.8265      2.00000
     13     -35.8229      2.00000
     14     -35.8071      2.00000
     15     -35.7713      2.00000
     16     -35.7258      2.00000
     17     -35.7014      2.00000
     18     -35.6990      2.00000
     19     -35.6957      2.00000
     20     -35.6875      2.00000
     21     -35.6612      2.00000
     22     -35.5732      2.00000
     23     -35.5686      2.00000
     24     -35.5529      2.00000
     25     -35.5140      2.00000
     26     -35.5101      2.00000
     27     -35.5024      2.00000
     28     -35.4513      2.00000
     29     -35.4457      2.00000
     30     -35.4376      2.00000
     31     -19.3782      2.00000
     32     -18.6329      2.00000
     33     -18.5523      2.00000
     34     -18.5063      2.00000
     35     -18.3554      2.00000
     36     -18.3419      2.00000
     37     -18.3068      2.00000
     38     -18.2704      2.00000
     39     -18.2316      2.00000
     40     -18.2167      2.00000
     41     -18.1081      2.00000
     42     -18.0773      2.00000
     43     -18.0492      2.00000
     44     -18.0378      2.00000
     45     -18.0171      2.00000
     46     -18.0133      2.00000
     47     -17.9708      2.00000
     48     -17.8918      2.00000
     49     -17.8864      2.00000
     50     -17.6659      2.00000
     51     -17.5928      2.00000
     52     -17.5265      2.00000
     53     -17.4902      2.00000
     54     -17.4698      2.00000
     55     -17.4332      2.00000
     56     -17.3967      2.00000
     57     -17.3806      2.00000
     58     -17.3651      2.00000
     59     -17.3568      2.00000
     60     -17.3312      2.00000
     61     -17.2951      2.00000
     62     -17.2851      2.00000
     63     -17.2816      2.00000
     64     -17.2730      2.00000
     65     -17.2622      2.00000
     66     -17.2348      2.00000
     67     -17.2033      2.00000
     68     -17.1909      2.00000
     69     -17.1733      2.00000
     70     -17.1592      2.00000
     71     -17.1537      2.00000
     72     -17.1342      2.00000
     73     -17.1291      2.00000
     74     -17.1227      2.00000
     75     -17.0895      2.00000
     76     -17.0846      2.00000
     77     -17.0749      2.00000
     78     -17.0595      2.00000
     79     -17.0545      2.00000
     80     -17.0473      2.00000
     81     -17.0362      2.00000
     82     -17.0335      2.00000
     83     -17.0269      2.00000
     84     -17.0015      2.00000
     85     -16.9873      2.00000
     86     -16.9766      2.00000
     87     -16.9737      2.00000
     88     -16.9555      2.00000
     89     -16.9507      2.00000
     90     -16.9458      2.00000
     91     -16.9424      2.00000
     92     -16.9246      2.00000
     93     -16.9116      2.00000
     94     -16.9064      2.00000
     95     -16.8825      2.00000
     96     -16.8765      2.00000
     97     -16.8691      2.00000
     98     -16.8575      2.00000
     99     -16.8564      2.00000
    100     -16.8499      2.00000
    101     -16.8333      2.00000
    102     -16.8260      2.00000
    103     -16.8235      2.00000
    104     -16.8076      2.00000
    105     -16.8015      2.00000
    106     -16.7849      2.00000
    107     -16.7714      2.00000
    108     -16.7697      2.00000
    109     -16.7625      2.00000
    110     -16.7563      2.00000
    111     -16.7374      2.00000
    112     -16.7237      2.00000
    113     -16.7071      2.00000
    114     -16.7017      2.00000
    115     -16.6983      2.00000
    116     -16.6894      2.00000
    117     -16.6836      2.00000
    118     -16.6792      2.00000
    119     -16.6664      2.00000
    120     -16.6646      2.00000
    121     -16.6427      2.00000
    122     -16.6363      2.00000
    123     -16.6045      2.00000
    124     -16.6027      2.00000
    125     -16.5924      2.00000
    126     -16.5828      2.00000
    127     -16.5707      2.00000
    128     -16.5686      2.00000
    129     -16.5528      2.00000
    130     -16.5504      2.00000
    131     -16.5445      2.00000
    132     -16.4886      2.00000
    133     -16.4802      2.00000
    134     -16.4566      2.00000
    135     -16.4358      2.00000
    136     -16.4330      2.00000
    137     -16.4099      2.00000
    138     -16.3575      2.00000
    139     -16.3518      2.00000
    140     -15.7293      2.00000
    141     -15.6729      2.00000
    142     -15.6505      2.00000
    143     -15.6178      2.00000
    144     -15.5379      2.00000
    145     -15.4926      2.00000
    146     -15.4585      2.00000
    147     -15.4382      2.00000
    148     -15.4245      2.00000
    149     -15.3888      2.00000
    150     -15.3799      2.00000
    151     -15.3702      2.00000
    152     -15.3623      2.00000
    153     -15.3564      2.00000
    154     -15.3429      2.00000
    155     -15.3150      2.00000
    156     -15.3035      2.00000
    157     -15.2829      2.00000
    158     -15.2483      2.00000
    159     -15.2377      2.00000
    160     -15.2079      2.00000
    161     -15.1947      2.00000
    162     -15.1905      2.00000
    163     -15.1826      2.00000
    164     -15.1772      2.00000
    165     -15.1691      2.00000
    166     -15.1591      2.00000
    167     -15.1448      2.00000
    168     -15.1320      2.00000
    169     -15.1259      2.00000
    170     -15.0995      2.00000
    171     -15.0947      2.00000
    172     -15.0716      2.00000
    173     -15.0651      2.00000
    174     -15.0621      2.00000
    175     -15.0188      2.00000
    176     -14.9928      2.00000
    177     -14.9740      2.00000
    178     -14.9729      2.00000
    179     -14.9592      2.00000
    180     -14.9547      2.00000
    181     -14.9414      2.00000
    182     -14.9378      2.00000
    183     -14.9374      2.00000
    184     -14.9341      2.00000
    185     -14.8975      2.00000
    186     -14.8626      2.00000
    187     -14.8572      2.00000
    188     -14.8434      2.00000
    189     -14.8389      2.00000
    190     -14.8322      2.00000
    191     -14.7683      2.00000
    192     -14.7645      2.00000
    193     -14.7505      2.00000
    194     -14.7352      2.00000
    195     -14.6161      2.00000
    196     -14.5638      2.00000
    197     -14.5403      2.00000
    198     -14.4605      2.00000
    199      -7.3288      2.00000
    200      -5.4910      2.00000
    201      -5.2334      2.00000
    202      -5.1863      2.00000
    203      -5.1687      2.00000
    204      -5.1100      2.00000
    205      -4.9943      2.00000
    206      -4.9741      2.00000
    207      -4.9439      2.00000
    208      -4.9266      2.00000
    209      -4.9181      2.00000
    210      -4.8188      2.00000
    211      -4.7413      2.00000
    212      -4.7345      2.00000
    213      -4.6812      2.00000
    214      -4.6722      2.00000
    215      -4.6507      2.00000
    216      -4.5979      2.00000
    217      -4.5933      2.00000
    218      -3.6379      2.00000
    219      -3.3328      2.00000
    220      -3.3043      2.00000
    221      -3.2475      2.00000
    222      -3.1494      2.00000
    223      -3.1004      2.00000
    224      -3.0812      2.00000
    225      -3.0654      2.00000
    226      -3.0540      2.00000
    227      -3.0338      2.00000
    228      -2.9846      2.00000
    229      -2.9463      2.00000
    230      -2.9282      2.00000
    231      -2.9104      2.00000
    232      -2.8689      2.00000
    233      -2.8488      2.00000
    234      -2.8438      2.00000
    235      -2.8346      2.00000
    236      -2.8207      2.00000
    237      -2.8179      2.00000
    238      -2.7989      2.00000
    239      -2.7907      2.00000
    240      -2.7820      2.00000
    241      -2.7612      2.00000
    242      -2.7547      2.00000
    243      -2.7342      2.00000
    244      -2.7215      2.00000
    245      -2.6861      2.00000
    246      -2.6642      2.00000
    247      -2.6573      2.00000
    248      -2.6328      2.00000
    249      -2.6280      2.00000
    250      -2.6105      2.00000
    251      -2.6066      2.00000
    252      -2.5817      2.00000
    253      -2.5664      2.00000
    254      -2.5365      2.00000
    255      -2.5319      2.00000
    256      -2.5217      2.00000
    257      -2.4747      2.00000
    258      -2.4653      2.00000
    259      -2.4552      2.00000
    260      -2.4429      2.00000
    261      -2.3718      2.00000
    262      -2.3575      2.00000
    263      -2.3529      2.00000
    264      -2.3513      2.00000
    265      -2.3373      2.00000
    266      -2.3058      2.00000
    267      -2.2967      2.00000
    268      -2.2860      2.00000
    269      -2.2211      2.00000
    270      -2.2034      2.00000
    271      -2.1999      2.00000
    272      -2.1849      2.00000
    273      -2.1729      2.00000
    274      -2.1553      2.00000
    275      -2.1117      2.00000
    276      -1.9871      2.00000
    277      -1.8652      2.00000
    278      -1.6652      2.00000
    279      -1.3444      2.00000
    280      -1.2595      2.00000
    281      -1.0784      2.00000
    282      -1.0577      2.00000
    283      -1.0357      2.00000
    284      -1.0096      2.00000
    285      -0.9140      2.00000
    286      -0.8985      2.00000
    287      -0.8810      2.00000
    288      -0.8550      2.00000
    289      -0.8415      2.00000
    290      -0.8158      2.00000
    291      -0.7562      2.00000
    292      -0.7403      2.00000
    293      -0.7303      2.00000
    294      -0.7053      2.00000
    295      -0.6740      2.00000
    296      -0.6617      2.00000
    297      -0.6460      2.00000
    298      -0.6250      2.00000
    299      -0.5995      2.00000
    300      -0.5898      2.00000
    301      -0.5872      2.00000
    302      -0.5719      2.00000
    303      -0.5338      2.00000
    304      -0.5251      2.00000
    305      -0.5197      2.00000
    306      -0.4977      2.00000
    307      -0.4453      2.00000
    308      -0.4376      2.00000
    309      -0.4189      2.00000
    310      -0.4111      2.00000
    311      -0.4009      2.00000
    312      -0.3960      2.00000
    313      -0.3902      2.00000
    314      -0.3784      2.00000
    315      -0.3632      2.00000
    316      -0.3349      2.00000
    317      -0.3086      2.00000
    318      -0.2963      2.00000
    319      -0.2848      2.00000
    320      -0.2745      2.00000
    321      -0.2508      2.00000
    322      -0.2382      2.00000
    323      -0.2366      2.00000
    324      -0.2314      2.00000
    325      -0.1804      2.00000
    326      -0.1763      2.00000
    327      -0.1338      2.00000
    328      -0.1238      2.00000
    329      -0.1135      2.00000
    330      -0.0992      2.00000
    331      -0.0920      2.00000
    332      -0.0797      2.00000
    333      -0.0595      2.00000
    334      -0.0522      2.00000
    335      -0.0361      2.00000
    336       0.0054      2.00000
    337       0.0086      2.00000
    338       0.0313      2.00000
    339       0.0827      2.00000
    340       0.1037      2.00000
    341       0.1209      2.00000
    342       0.1288      2.00000
    343       0.1419      2.00000
    344       0.1568      2.00000
    345       0.1870      2.00000
    346       0.2124      2.00000
    347       0.2236      2.00000
    348       0.2421      2.00000
    349       0.2637      2.00000
    350       0.2653      2.00000
    351       0.2860      2.00000
    352       0.2885      2.00000
    353       0.2977      2.00000
    354       0.3113      2.00000
    355       0.3649      2.00000
    356       0.3679      2.00000
    357       0.3980      2.00000
    358       0.4128      2.00000
    359       0.4267      2.00000
    360       0.4292      2.00000
    361       0.4454      2.00000
    362       0.4492      2.00000
    363       0.5221      2.00000
    364       0.5244      2.00000
    365       0.5637      2.00000
    366       0.6424      2.00000
    367       0.6456      2.00000
    368       0.7725      2.00000
    369       0.8085      2.00000
    370       0.8910      2.00000
    371       0.9022      2.00000
    372       0.9101      2.00000
    373       0.9680      2.00000
    374       1.0069      2.00000
    375       1.0179      2.00000
    376       1.0284      2.00000
    377       1.0528      2.00000
    378       1.0677      2.00000
    379       1.0794      2.00000
    380       1.0942      2.00000
    381       1.1191      2.00000
    382       1.1318      2.00000
    383       1.1359      2.00000
    384       1.1547      2.00000
    385       1.1755      2.00000
    386       1.1919      2.00000
    387       1.2009      2.00000
    388       1.2184      2.00000
    389       1.2421      2.00000
    390       1.2533      2.00000
    391       1.2592      2.00000
    392       1.2745      2.00000
    393       1.2868      2.00000
    394       1.3073      2.00000
    395       1.3262      2.00000
    396       1.3463      2.00000
    397       1.3650      2.00000
    398       1.4066      2.00000
    399       1.4351      2.00000
    400       1.4420      2.00000
    401       1.4478      2.00000
    402       1.4569      2.00000
    403       1.4655      2.00000
    404       1.4766      2.00000
    405       1.4841      2.00000
    406       1.4960      2.00000
    407       1.5074      2.00000
    408       1.5630      2.00000
    409       1.5664      2.00000
    410       1.5764      2.00000
    411       1.5831      2.00000
    412       1.5854      2.00000
    413       1.5982      2.00000
    414       1.6018      2.00000
    415       1.6479      2.00000
    416       1.6546      2.00000
    417       1.6760      2.00000
    418       1.7007      2.00000
    419       1.7283      2.00000
    420       1.7386      2.00000
    421       1.7492      2.00000
    422       1.7747      2.00000
    423       1.7857      2.00000
    424       1.8170      2.00000
    425       1.8226      2.00000
    426       1.8765      2.00000
    427       1.9053      2.00000
    428       1.9089      2.00000
    429       1.9179      2.00000
    430       1.9845      2.00000
    431       1.9877      2.00000
    432       2.0017      2.00000
    433       6.7399      0.00000
    434       7.5254      0.00000
    435       7.7027      0.00000
    436       8.0804      0.00000
    437       8.1421      0.00000
    438       8.1600      0.00000
    439       8.1775      0.00000
    440       8.3520      0.00000
    441       8.4312      0.00000
    442       8.4970      0.00000
    443       8.5290      0.00000
    444       8.5606      0.00000
    445       8.5648      0.00000
    446       8.5776      0.00000
    447       8.5837      0.00000
    448       8.6238      0.00000
    449       8.6510      0.00000
    450       8.6801      0.00000
    451       8.7036      0.00000
    452       8.7294      0.00000
    453       8.7529      0.00000
    454       8.7612      0.00000
    455       8.8337      0.00000
    456       8.8463      0.00000
    457       8.8876      0.00000
    458       8.9115      0.00000
    459       8.9231      0.00000
    460       8.9309      0.00000
    461       8.9352      0.00000
    462       8.9468      0.00000
    463       8.9706      0.00000
    464       8.9820      0.00000
    465       8.9918      0.00000
    466       9.0097      0.00000
    467       9.0258      0.00000
    468       9.0478      0.00000
    469       9.0688      0.00000
    470       9.1313      0.00000
    471       9.1512      0.00000
    472       9.1576      0.00000
    473       9.1941      0.00000
    474       9.2060      0.00000
    475       9.2202      0.00000
    476       9.2326      0.00000
    477       9.2550      0.00000
    478       9.2656      0.00000
    479       9.2855      0.00000
    480       9.2897      0.00000
    481       9.3012      0.00000
    482       9.3123      0.00000
    483       9.3153      0.00000
    484       9.3359      0.00000
    485       9.3570      0.00000
    486       9.3818      0.00000
    487       9.4085      0.00000
    488       9.4389      0.00000
    489       9.4439      0.00000
    490       9.4553      0.00000
    491       9.4647      0.00000
    492       9.4805      0.00000
    493       9.4837      0.00000
    494       9.5005      0.00000
    495       9.5070      0.00000
    496       9.5207      0.00000
    497       9.5261      0.00000
    498       9.5424      0.00000
    499       9.5805      0.00000
    500       9.5937      0.00000
    501       9.6030      0.00000
    502       9.6209      0.00000
    503       9.6310      0.00000
    504       9.6414      0.00000
    505       9.6520      0.00000
    506       9.6703      0.00000
    507       9.6826      0.00000
    508       9.6954      0.00000
    509       9.7072      0.00000
    510       9.7289      0.00000
    511       9.7438      0.00000
    512       9.7564      0.00000
    513       9.7642      0.00000
    514       9.7747      0.00000
    515       9.7882      0.00000
    516       9.8140      0.00000
    517       9.8201      0.00000
    518       9.8328      0.00000
    519       9.8459      0.00000
    520       9.8511      0.00000
    521       9.8859      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2522      2.00000
      2     -36.2512      2.00000
      3     -36.2110      2.00000
      4     -36.2022      2.00000
      5     -36.1514      2.00000
      6     -36.1083      2.00000
      7     -36.1015      2.00000
      8     -36.0726      2.00000
      9     -35.9880      2.00000
     10     -35.9310      2.00000
     11     -35.8488      2.00000
     12     -35.8265      2.00000
     13     -35.8229      2.00000
     14     -35.8071      2.00000
     15     -35.7713      2.00000
     16     -35.7258      2.00000
     17     -35.7014      2.00000
     18     -35.6990      2.00000
     19     -35.6957      2.00000
     20     -35.6875      2.00000
     21     -35.6612      2.00000
     22     -35.5732      2.00000
     23     -35.5686      2.00000
     24     -35.5529      2.00000
     25     -35.5140      2.00000
     26     -35.5101      2.00000
     27     -35.5024      2.00000
     28     -35.4513      2.00000
     29     -35.4457      2.00000
     30     -35.4376      2.00000
     31     -19.3848      2.00000
     32     -18.6584      2.00000
     33     -18.5162      2.00000
     34     -18.4776      2.00000
     35     -18.3903      2.00000
     36     -18.3283      2.00000
     37     -18.3177      2.00000
     38     -18.2662      2.00000
     39     -18.2304      2.00000
     40     -18.1891      2.00000
     41     -18.1218      2.00000
     42     -18.0983      2.00000
     43     -18.0596      2.00000
     44     -18.0397      2.00000
     45     -18.0127      2.00000
     46     -18.0012      2.00000
     47     -17.9769      2.00000
     48     -17.9115      2.00000
     49     -17.8594      2.00000
     50     -17.6337      2.00000
     51     -17.5963      2.00000
     52     -17.5456      2.00000
     53     -17.4704      2.00000
     54     -17.4582      2.00000
     55     -17.4390      2.00000
     56     -17.4150      2.00000
     57     -17.3858      2.00000
     58     -17.3586      2.00000
     59     -17.3461      2.00000
     60     -17.3158      2.00000
     61     -17.3043      2.00000
     62     -17.2964      2.00000
     63     -17.2834      2.00000
     64     -17.2575      2.00000
     65     -17.2406      2.00000
     66     -17.2179      2.00000
     67     -17.2079      2.00000
     68     -17.1986      2.00000
     69     -17.1803      2.00000
     70     -17.1699      2.00000
     71     -17.1648      2.00000
     72     -17.1474      2.00000
     73     -17.1200      2.00000
     74     -17.1189      2.00000
     75     -17.1026      2.00000
     76     -17.0934      2.00000
     77     -17.0771      2.00000
     78     -17.0705      2.00000
     79     -17.0572      2.00000
     80     -17.0542      2.00000
     81     -17.0379      2.00000
     82     -17.0313      2.00000
     83     -17.0204      2.00000
     84     -17.0179      2.00000
     85     -16.9916      2.00000
     86     -16.9779      2.00000
     87     -16.9767      2.00000
     88     -16.9611      2.00000
     89     -16.9540      2.00000
     90     -16.9395      2.00000
     91     -16.9379      2.00000
     92     -16.9306      2.00000
     93     -16.9138      2.00000
     94     -16.8944      2.00000
     95     -16.8907      2.00000
     96     -16.8820      2.00000
     97     -16.8743      2.00000
     98     -16.8604      2.00000
     99     -16.8564      2.00000
    100     -16.8433      2.00000
    101     -16.8288      2.00000
    102     -16.8200      2.00000
    103     -16.8117      2.00000
    104     -16.8033      2.00000
    105     -16.7951      2.00000
    106     -16.7793      2.00000
    107     -16.7726      2.00000
    108     -16.7689      2.00000
    109     -16.7546      2.00000
    110     -16.7465      2.00000
    111     -16.7419      2.00000
    112     -16.7268      2.00000
    113     -16.7218      2.00000
    114     -16.7118      2.00000
    115     -16.7073      2.00000
    116     -16.7036      2.00000
    117     -16.6928      2.00000
    118     -16.6801      2.00000
    119     -16.6674      2.00000
    120     -16.6430      2.00000
    121     -16.6347      2.00000
    122     -16.6249      2.00000
    123     -16.6081      2.00000
    124     -16.5938      2.00000
    125     -16.5930      2.00000
    126     -16.5862      2.00000
    127     -16.5799      2.00000
    128     -16.5653      2.00000
    129     -16.5528      2.00000
    130     -16.5522      2.00000
    131     -16.5384      2.00000
    132     -16.5053      2.00000
    133     -16.4786      2.00000
    134     -16.4544      2.00000
    135     -16.4415      2.00000
    136     -16.4146      2.00000
    137     -16.4017      2.00000
    138     -16.3729      2.00000
    139     -16.3499      2.00000
    140     -15.7342      2.00000
    141     -15.6731      2.00000
    142     -15.6298      2.00000
    143     -15.6074      2.00000
    144     -15.5266      2.00000
    145     -15.4913      2.00000
    146     -15.4768      2.00000
    147     -15.4551      2.00000
    148     -15.4290      2.00000
    149     -15.4009      2.00000
    150     -15.3741      2.00000
    151     -15.3693      2.00000
    152     -15.3617      2.00000
    153     -15.3463      2.00000
    154     -15.3320      2.00000
    155     -15.3173      2.00000
    156     -15.2988      2.00000
    157     -15.2873      2.00000
    158     -15.2483      2.00000
    159     -15.2323      2.00000
    160     -15.2225      2.00000
    161     -15.2107      2.00000
    162     -15.1978      2.00000
    163     -15.1872      2.00000
    164     -15.1843      2.00000
    165     -15.1773      2.00000
    166     -15.1655      2.00000
    167     -15.1472      2.00000
    168     -15.1389      2.00000
    169     -15.1220      2.00000
    170     -15.0968      2.00000
    171     -15.0784      2.00000
    172     -15.0770      2.00000
    173     -15.0572      2.00000
    174     -15.0473      2.00000
    175     -15.0381      2.00000
    176     -15.0194      2.00000
    177     -15.0100      2.00000
    178     -14.9886      2.00000
    179     -14.9789      2.00000
    180     -14.9609      2.00000
    181     -14.9348      2.00000
    182     -14.9218      2.00000
    183     -14.9190      2.00000
    184     -14.9003      2.00000
    185     -14.8890      2.00000
    186     -14.8712      2.00000
    187     -14.8593      2.00000
    188     -14.8467      2.00000
    189     -14.8298      2.00000
    190     -14.8015      2.00000
    191     -14.7769      2.00000
    192     -14.7631      2.00000
    193     -14.7411      2.00000
    194     -14.7232      2.00000
    195     -14.5984      2.00000
    196     -14.5577      2.00000
    197     -14.5283      2.00000
    198     -14.4640      2.00000
    199      -7.3294      2.00000
    200      -5.4053      2.00000
    201      -5.2873      2.00000
    202      -5.2075      2.00000
    203      -5.1041      2.00000
    204      -5.0669      2.00000
    205      -5.0051      2.00000
    206      -4.9839      2.00000
    207      -4.9663      2.00000
    208      -4.9311      2.00000
    209      -4.8859      2.00000
    210      -4.8068      2.00000
    211      -4.7959      2.00000
    212      -4.7526      2.00000
    213      -4.7058      2.00000
    214      -4.6815      2.00000
    215      -4.6633      2.00000
    216      -4.6091      2.00000
    217      -4.5419      2.00000
    218      -3.7651      2.00000
    219      -3.4186      2.00000
    220      -3.3920      2.00000
    221      -3.2770      2.00000
    222      -3.2064      2.00000
    223      -3.1327      2.00000
    224      -3.1137      2.00000
    225      -3.0929      2.00000
    226      -3.0693      2.00000
    227      -3.0569      2.00000
    228      -3.0126      2.00000
    229      -2.9878      2.00000
    230      -2.9658      2.00000
    231      -2.9595      2.00000
    232      -2.9302      2.00000
    233      -2.9209      2.00000
    234      -2.8965      2.00000
    235      -2.8585      2.00000
    236      -2.8002      2.00000
    237      -2.7926      2.00000
    238      -2.7767      2.00000
    239      -2.7647      2.00000
    240      -2.7543      2.00000
    241      -2.7396      2.00000
    242      -2.7331      2.00000
    243      -2.7158      2.00000
    244      -2.6988      2.00000
    245      -2.6853      2.00000
    246      -2.6685      2.00000
    247      -2.6484      2.00000
    248      -2.6389      2.00000
    249      -2.6287      2.00000
    250      -2.5928      2.00000
    251      -2.5918      2.00000
    252      -2.5760      2.00000
    253      -2.5569      2.00000
    254      -2.5384      2.00000
    255      -2.5171      2.00000
    256      -2.4957      2.00000
    257      -2.4875      2.00000
    258      -2.4593      2.00000
    259      -2.4473      2.00000
    260      -2.4016      2.00000
    261      -2.3835      2.00000
    262      -2.3733      2.00000
    263      -2.3476      2.00000
    264      -2.3352      2.00000
    265      -2.2834      2.00000
    266      -2.2714      2.00000
    267      -2.2344      2.00000
    268      -2.2262      2.00000
    269      -2.2006      2.00000
    270      -2.1777      2.00000
    271      -2.1495      2.00000
    272      -2.1234      2.00000
    273      -2.0951      2.00000
    274      -2.0873      2.00000
    275      -2.0579      2.00000
    276      -1.9785      2.00000
    277      -1.8621      2.00000
    278      -1.6604      2.00000
    279      -1.2017      2.00000
    280      -1.1545      2.00000
    281      -1.0697      2.00000
    282      -1.0499      2.00000
    283      -0.9742      2.00000
    284      -0.9672      2.00000
    285      -0.9420      2.00000
    286      -0.8632      2.00000
    287      -0.8371      2.00000
    288      -0.8185      2.00000
    289      -0.7971      2.00000
    290      -0.7766      2.00000
    291      -0.7475      2.00000
    292      -0.7340      2.00000
    293      -0.7204      2.00000
    294      -0.7044      2.00000
    295      -0.6920      2.00000
    296      -0.6701      2.00000
    297      -0.6576      2.00000
    298      -0.6390      2.00000
    299      -0.6132      2.00000
    300      -0.6023      2.00000
    301      -0.5973      2.00000
    302      -0.5639      2.00000
    303      -0.5493      2.00000
    304      -0.5395      2.00000
    305      -0.4949      2.00000
    306      -0.4924      2.00000
    307      -0.4698      2.00000
    308      -0.4529      2.00000
    309      -0.4354      2.00000
    310      -0.4199      2.00000
    311      -0.3943      2.00000
    312      -0.3708      2.00000
    313      -0.3649      2.00000
    314      -0.3537      2.00000
    315      -0.3409      2.00000
    316      -0.3340      2.00000
    317      -0.3068      2.00000
    318      -0.3005      2.00000
    319      -0.2909      2.00000
    320      -0.2857      2.00000
    321      -0.2623      2.00000
    322      -0.2362      2.00000
    323      -0.2270      2.00000
    324      -0.2243      2.00000
    325      -0.2088      2.00000
    326      -0.1905      2.00000
    327      -0.1788      2.00000
    328      -0.1480      2.00000
    329      -0.1424      2.00000
    330      -0.1254      2.00000
    331      -0.1179      2.00000
    332      -0.1075      2.00000
    333      -0.0675      2.00000
    334      -0.0607      2.00000
    335      -0.0449      2.00000
    336      -0.0031      2.00000
    337       0.0130      2.00000
    338       0.0161      2.00000
    339       0.0409      2.00000
    340       0.0516      2.00000
    341       0.0645      2.00000
    342       0.0894      2.00000
    343       0.0973      2.00000
    344       0.1301      2.00000
    345       0.1602      2.00000
    346       0.1727      2.00000
    347       0.2008      2.00000
    348       0.2196      2.00000
    349       0.2291      2.00000
    350       0.2463      2.00000
    351       0.2530      2.00000
    352       0.2819      2.00000
    353       0.3012      2.00000
    354       0.3323      2.00000
    355       0.3430      2.00000
    356       0.3742      2.00000
    357       0.4104      2.00000
    358       0.4248      2.00000
    359       0.4555      2.00000
    360       0.4703      2.00000
    361       0.4882      2.00000
    362       0.5276      2.00000
    363       0.5509      2.00000
    364       0.5638      2.00000
    365       0.6426      2.00000
    366       0.6756      2.00000
    367       0.6954      2.00000
    368       0.7160      2.00000
    369       0.7473      2.00000
    370       0.8082      2.00000
    371       0.8691      2.00000
    372       0.9160      2.00000
    373       0.9571      2.00000
    374       0.9837      2.00000
    375       1.0079      2.00000
    376       1.0397      2.00000
    377       1.0722      2.00000
    378       1.0865      2.00000
    379       1.1048      2.00000
    380       1.1135      2.00000
    381       1.1375      2.00000
    382       1.1614      2.00000
    383       1.1817      2.00000
    384       1.1921      2.00000
    385       1.2186      2.00000
    386       1.2263      2.00000
    387       1.2386      2.00000
    388       1.2506      2.00000
    389       1.2571      2.00000
    390       1.2649      2.00000
    391       1.2962      2.00000
    392       1.3063      2.00000
    393       1.3131      2.00000
    394       1.3180      2.00000
    395       1.3367      2.00000
    396       1.3588      2.00000
    397       1.3705      2.00000
    398       1.3939      2.00000
    399       1.3975      2.00000
    400       1.4147      2.00000
    401       1.4381      2.00000
    402       1.4442      2.00000
    403       1.4688      2.00000
    404       1.4729      2.00000
    405       1.4749      2.00000
    406       1.4950      2.00000
    407       1.5092      2.00000
    408       1.5230      2.00000
    409       1.5365      2.00000
    410       1.5403      2.00000
    411       1.5567      2.00000
    412       1.5748      2.00000
    413       1.5887      2.00000
    414       1.6031      2.00000
    415       1.6164      2.00000
    416       1.6218      2.00000
    417       1.6482      2.00000
    418       1.6747      2.00000
    419       1.6919      2.00000
    420       1.7067      2.00000
    421       1.7145      2.00000
    422       1.7365      2.00000
    423       1.7619      2.00000
    424       1.7760      2.00000
    425       1.7911      2.00000
    426       1.8062      2.00000
    427       1.8325      2.00000
    428       1.8769      2.00000
    429       1.9282      2.00000
    430       1.9599      2.00000
    431       1.9908      2.00000
    432       2.0378      2.00000
    433       7.1001      0.00000
    434       7.8898      0.00000
    435       7.9666      0.00000
    436       8.0544      0.00000
    437       8.1030      0.00000
    438       8.1803      0.00000
    439       8.2308      0.00000
    440       8.3017      0.00000
    441       8.3866      0.00000
    442       8.4595      0.00000
    443       8.4780      0.00000
    444       8.4928      0.00000
    445       8.5380      0.00000
    446       8.5675      0.00000
    447       8.5995      0.00000
    448       8.6061      0.00000
    449       8.6467      0.00000
    450       8.6852      0.00000
    451       8.7174      0.00000
    452       8.7296      0.00000
    453       8.7543      0.00000
    454       8.7951      0.00000
    455       8.8189      0.00000
    456       8.8288      0.00000
    457       8.8620      0.00000
    458       8.8780      0.00000
    459       8.8970      0.00000
    460       8.9112      0.00000
    461       8.9533      0.00000
    462       8.9721      0.00000
    463       9.0079      0.00000
    464       9.0138      0.00000
    465       9.0244      0.00000
    466       9.0288      0.00000
    467       9.0890      0.00000
    468       9.0958      0.00000
    469       9.1191      0.00000
    470       9.1297      0.00000
    471       9.1446      0.00000
    472       9.1652      0.00000
    473       9.1735      0.00000
    474       9.1955      0.00000
    475       9.2078      0.00000
    476       9.2242      0.00000
    477       9.2319      0.00000
    478       9.2537      0.00000
    479       9.2679      0.00000
    480       9.2810      0.00000
    481       9.2954      0.00000
    482       9.3108      0.00000
    483       9.3197      0.00000
    484       9.3360      0.00000
    485       9.3571      0.00000
    486       9.3645      0.00000
    487       9.3770      0.00000
    488       9.3942      0.00000
    489       9.3977      0.00000
    490       9.4105      0.00000
    491       9.4194      0.00000
    492       9.4442      0.00000
    493       9.4574      0.00000
    494       9.4596      0.00000
    495       9.4819      0.00000
    496       9.5130      0.00000
    497       9.5217      0.00000
    498       9.5370      0.00000
    499       9.5466      0.00000
    500       9.5587      0.00000
    501       9.5686      0.00000
    502       9.5859      0.00000
    503       9.6029      0.00000
    504       9.6080      0.00000
    505       9.6145      0.00000
    506       9.6326      0.00000
    507       9.6492      0.00000
    508       9.6634      0.00000
    509       9.6761      0.00000
    510       9.6885      0.00000
    511       9.7091      0.00000
    512       9.7205      0.00000
    513       9.7287      0.00000
    514       9.7505      0.00000
    515       9.7627      0.00000
    516       9.7652      0.00000
    517       9.7924      0.00000
    518       9.8133      0.00000
    519       9.8276      0.00000
    520       9.8297      0.00000
    521       9.8479      0.00000
    522       9.8866      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2521      2.00000
      2     -36.2513      2.00000
      3     -36.2109      2.00000
      4     -36.2022      2.00000
      5     -36.1514      2.00000
      6     -36.1083      2.00000
      7     -36.1015      2.00000
      8     -36.0726      2.00000
      9     -35.9880      2.00000
     10     -35.9310      2.00000
     11     -35.8488      2.00000
     12     -35.8265      2.00000
     13     -35.8229      2.00000
     14     -35.8071      2.00000
     15     -35.7713      2.00000
     16     -35.7258      2.00000
     17     -35.7014      2.00000
     18     -35.6990      2.00000
     19     -35.6957      2.00000
     20     -35.6875      2.00000
     21     -35.6612      2.00000
     22     -35.5732      2.00000
     23     -35.5686      2.00000
     24     -35.5529      2.00000
     25     -35.5140      2.00000
     26     -35.5101      2.00000
     27     -35.5024      2.00000
     28     -35.4513      2.00000
     29     -35.4457      2.00000
     30     -35.4376      2.00000
     31     -19.3841      2.00000
     32     -18.6542      2.00000
     33     -18.5438      2.00000
     34     -18.4562      2.00000
     35     -18.3740      2.00000
     36     -18.3448      2.00000
     37     -18.3323      2.00000
     38     -18.2507      2.00000
     39     -18.2282      2.00000
     40     -18.1922      2.00000
     41     -18.1292      2.00000
     42     -18.0987      2.00000
     43     -18.0523      2.00000
     44     -18.0329      2.00000
     45     -18.0138      2.00000
     46     -17.9968      2.00000
     47     -17.9806      2.00000
     48     -17.9236      2.00000
     49     -17.8544      2.00000
     50     -17.6248      2.00000
     51     -17.6007      2.00000
     52     -17.5362      2.00000
     53     -17.4685      2.00000
     54     -17.4548      2.00000
     55     -17.4380      2.00000
     56     -17.4219      2.00000
     57     -17.3859      2.00000
     58     -17.3638      2.00000
     59     -17.3365      2.00000
     60     -17.3184      2.00000
     61     -17.3063      2.00000
     62     -17.3020      2.00000
     63     -17.2777      2.00000
     64     -17.2594      2.00000
     65     -17.2377      2.00000
     66     -17.2226      2.00000
     67     -17.2129      2.00000
     68     -17.1930      2.00000
     69     -17.1880      2.00000
     70     -17.1771      2.00000
     71     -17.1607      2.00000
     72     -17.1392      2.00000
     73     -17.1182      2.00000
     74     -17.1155      2.00000
     75     -17.1046      2.00000
     76     -17.0927      2.00000
     77     -17.0806      2.00000
     78     -17.0697      2.00000
     79     -17.0616      2.00000
     80     -17.0515      2.00000
     81     -17.0437      2.00000
     82     -17.0260      2.00000
     83     -17.0143      2.00000
     84     -17.0104      2.00000
     85     -16.9954      2.00000
     86     -16.9855      2.00000
     87     -16.9812      2.00000
     88     -16.9726      2.00000
     89     -16.9609      2.00000
     90     -16.9567      2.00000
     91     -16.9396      2.00000
     92     -16.9306      2.00000
     93     -16.9020      2.00000
     94     -16.8926      2.00000
     95     -16.8828      2.00000
     96     -16.8778      2.00000
     97     -16.8692      2.00000
     98     -16.8582      2.00000
     99     -16.8499      2.00000
    100     -16.8403      2.00000
    101     -16.8311      2.00000
    102     -16.8179      2.00000
    103     -16.8084      2.00000
    104     -16.8009      2.00000
    105     -16.7958      2.00000
    106     -16.7837      2.00000
    107     -16.7803      2.00000
    108     -16.7673      2.00000
    109     -16.7571      2.00000
    110     -16.7552      2.00000
    111     -16.7465      2.00000
    112     -16.7382      2.00000
    113     -16.7168      2.00000
    114     -16.7093      2.00000
    115     -16.7079      2.00000
    116     -16.7023      2.00000
    117     -16.6904      2.00000
    118     -16.6757      2.00000
    119     -16.6642      2.00000
    120     -16.6404      2.00000
    121     -16.6344      2.00000
    122     -16.6262      2.00000
    123     -16.6085      2.00000
    124     -16.5959      2.00000
    125     -16.5901      2.00000
    126     -16.5854      2.00000
    127     -16.5798      2.00000
    128     -16.5634      2.00000
    129     -16.5542      2.00000
    130     -16.5507      2.00000
    131     -16.5371      2.00000
    132     -16.5016      2.00000
    133     -16.4801      2.00000
    134     -16.4584      2.00000
    135     -16.4416      2.00000
    136     -16.4110      2.00000
    137     -16.4021      2.00000
    138     -16.3774      2.00000
    139     -16.3470      2.00000
    140     -15.7157      2.00000
    141     -15.6807      2.00000
    142     -15.6235      2.00000
    143     -15.6047      2.00000
    144     -15.5271      2.00000
    145     -15.4979      2.00000
    146     -15.4885      2.00000
    147     -15.4483      2.00000
    148     -15.4255      2.00000
    149     -15.3994      2.00000
    150     -15.3836      2.00000
    151     -15.3726      2.00000
    152     -15.3620      2.00000
    153     -15.3488      2.00000
    154     -15.3356      2.00000
    155     -15.3187      2.00000
    156     -15.2998      2.00000
    157     -15.2830      2.00000
    158     -15.2504      2.00000
    159     -15.2397      2.00000
    160     -15.2175      2.00000
    161     -15.2046      2.00000
    162     -15.1934      2.00000
    163     -15.1883      2.00000
    164     -15.1851      2.00000
    165     -15.1751      2.00000
    166     -15.1588      2.00000
    167     -15.1531      2.00000
    168     -15.1404      2.00000
    169     -15.1156      2.00000
    170     -15.1022      2.00000
    171     -15.0918      2.00000
    172     -15.0734      2.00000
    173     -15.0576      2.00000
    174     -15.0495      2.00000
    175     -15.0352      2.00000
    176     -15.0113      2.00000
    177     -15.0017      2.00000
    178     -14.9912      2.00000
    179     -14.9773      2.00000
    180     -14.9572      2.00000
    181     -14.9396      2.00000
    182     -14.9253      2.00000
    183     -14.9133      2.00000
    184     -14.9026      2.00000
    185     -14.8951      2.00000
    186     -14.8693      2.00000
    187     -14.8593      2.00000
    188     -14.8445      2.00000
    189     -14.8362      2.00000
    190     -14.7959      2.00000
    191     -14.7736      2.00000
    192     -14.7674      2.00000
    193     -14.7414      2.00000
    194     -14.7230      2.00000
    195     -14.5985      2.00000
    196     -14.5589      2.00000
    197     -14.5280      2.00000
    198     -14.4640      2.00000
    199      -7.3291      2.00000
    200      -5.3828      2.00000
    201      -5.2819      2.00000
    202      -5.2438      2.00000
    203      -5.1097      2.00000
    204      -5.0619      2.00000
    205      -5.0112      2.00000
    206      -4.9772      2.00000
    207      -4.9517      2.00000
    208      -4.9383      2.00000
    209      -4.8887      2.00000
    210      -4.8047      2.00000
    211      -4.7956      2.00000
    212      -4.7500      2.00000
    213      -4.7018      2.00000
    214      -4.6796      2.00000
    215      -4.6668      2.00000
    216      -4.6119      2.00000
    217      -4.5422      2.00000
    218      -3.6917      2.00000
    219      -3.4977      2.00000
    220      -3.3746      2.00000
    221      -3.2649      2.00000
    222      -3.2367      2.00000
    223      -3.1334      2.00000
    224      -3.1200      2.00000
    225      -3.0963      2.00000
    226      -3.0582      2.00000
    227      -3.0516      2.00000
    228      -3.0095      2.00000
    229      -2.9908      2.00000
    230      -2.9688      2.00000
    231      -2.9679      2.00000
    232      -2.9605      2.00000
    233      -2.9106      2.00000
    234      -2.8925      2.00000
    235      -2.8791      2.00000
    236      -2.8027      2.00000
    237      -2.7928      2.00000
    238      -2.7841      2.00000
    239      -2.7480      2.00000
    240      -2.7392      2.00000
    241      -2.7307      2.00000
    242      -2.7188      2.00000
    243      -2.7102      2.00000
    244      -2.7018      2.00000
    245      -2.6866      2.00000
    246      -2.6799      2.00000
    247      -2.6611      2.00000
    248      -2.6437      2.00000
    249      -2.6232      2.00000
    250      -2.6119      2.00000
    251      -2.5955      2.00000
    252      -2.5625      2.00000
    253      -2.5498      2.00000
    254      -2.5416      2.00000
    255      -2.5179      2.00000
    256      -2.4980      2.00000
    257      -2.4812      2.00000
    258      -2.4580      2.00000
    259      -2.4457      2.00000
    260      -2.3990      2.00000
    261      -2.3924      2.00000
    262      -2.3782      2.00000
    263      -2.3397      2.00000
    264      -2.3359      2.00000
    265      -2.2960      2.00000
    266      -2.2740      2.00000
    267      -2.2284      2.00000
    268      -2.2202      2.00000
    269      -2.1871      2.00000
    270      -2.1803      2.00000
    271      -2.1490      2.00000
    272      -2.1289      2.00000
    273      -2.0981      2.00000
    274      -2.0618      2.00000
    275      -2.0597      2.00000
    276      -1.9792      2.00000
    277      -1.8511      2.00000
    278      -1.6599      2.00000
    279      -1.2004      2.00000
    280      -1.1508      2.00000
    281      -1.0755      2.00000
    282      -1.0527      2.00000
    283      -0.9877      2.00000
    284      -0.9440      2.00000
    285      -0.9339      2.00000
    286      -0.8901      2.00000
    287      -0.8489      2.00000
    288      -0.8145      2.00000
    289      -0.7960      2.00000
    290      -0.7761      2.00000
    291      -0.7426      2.00000
    292      -0.7285      2.00000
    293      -0.7171      2.00000
    294      -0.7023      2.00000
    295      -0.6829      2.00000
    296      -0.6588      2.00000
    297      -0.6458      2.00000
    298      -0.6385      2.00000
    299      -0.6267      2.00000
    300      -0.6140      2.00000
    301      -0.5845      2.00000
    302      -0.5606      2.00000
    303      -0.5382      2.00000
    304      -0.5348      2.00000
    305      -0.5318      2.00000
    306      -0.4847      2.00000
    307      -0.4712      2.00000
    308      -0.4619      2.00000
    309      -0.4407      2.00000
    310      -0.4307      2.00000
    311      -0.3962      2.00000
    312      -0.3904      2.00000
    313      -0.3662      2.00000
    314      -0.3544      2.00000
    315      -0.3400      2.00000
    316      -0.3198      2.00000
    317      -0.3123      2.00000
    318      -0.3000      2.00000
    319      -0.2889      2.00000
    320      -0.2675      2.00000
    321      -0.2643      2.00000
    322      -0.2339      2.00000
    323      -0.2288      2.00000
    324      -0.2235      2.00000
    325      -0.2066      2.00000
    326      -0.2005      2.00000
    327      -0.1738      2.00000
    328      -0.1557      2.00000
    329      -0.1382      2.00000
    330      -0.1267      2.00000
    331      -0.1134      2.00000
    332      -0.0955      2.00000
    333      -0.0667      2.00000
    334      -0.0528      2.00000
    335      -0.0270      2.00000
    336      -0.0070      2.00000
    337      -0.0024      2.00000
    338       0.0132      2.00000
    339       0.0338      2.00000
    340       0.0535      2.00000
    341       0.0622      2.00000
    342       0.0783      2.00000
    343       0.0998      2.00000
    344       0.1353      2.00000
    345       0.1675      2.00000
    346       0.1742      2.00000
    347       0.1899      2.00000
    348       0.2135      2.00000
    349       0.2268      2.00000
    350       0.2524      2.00000
    351       0.2532      2.00000
    352       0.2815      2.00000
    353       0.3030      2.00000
    354       0.3289      2.00000
    355       0.3412      2.00000
    356       0.3805      2.00000
    357       0.4060      2.00000
    358       0.4218      2.00000
    359       0.4485      2.00000
    360       0.4775      2.00000
    361       0.4860      2.00000
    362       0.5177      2.00000
    363       0.5519      2.00000
    364       0.5635      2.00000
    365       0.6395      2.00000
    366       0.6744      2.00000
    367       0.6931      2.00000
    368       0.7199      2.00000
    369       0.7449      2.00000
    370       0.8094      2.00000
    371       0.8827      2.00000
    372       0.9264      2.00000
    373       0.9578      2.00000
    374       0.9959      2.00000
    375       1.0209      2.00000
    376       1.0592      2.00000
    377       1.0689      2.00000
    378       1.0858      2.00000
    379       1.0971      2.00000
    380       1.1104      2.00000
    381       1.1261      2.00000
    382       1.1532      2.00000
    383       1.1802      2.00000
    384       1.2025      2.00000
    385       1.2107      2.00000
    386       1.2228      2.00000
    387       1.2311      2.00000
    388       1.2488      2.00000
    389       1.2546      2.00000
    390       1.2649      2.00000
    391       1.2818      2.00000
    392       1.2971      2.00000
    393       1.3205      2.00000
    394       1.3323      2.00000
    395       1.3486      2.00000
    396       1.3583      2.00000
    397       1.3794      2.00000
    398       1.3974      2.00000
    399       1.4030      2.00000
    400       1.4169      2.00000
    401       1.4390      2.00000
    402       1.4457      2.00000
    403       1.4487      2.00000
    404       1.4688      2.00000
    405       1.4792      2.00000
    406       1.4943      2.00000
    407       1.5077      2.00000
    408       1.5116      2.00000
    409       1.5204      2.00000
    410       1.5480      2.00000
    411       1.5549      2.00000
    412       1.5735      2.00000
    413       1.6039      2.00000
    414       1.6064      2.00000
    415       1.6205      2.00000
    416       1.6227      2.00000
    417       1.6545      2.00000
    418       1.6732      2.00000
    419       1.6852      2.00000
    420       1.7088      2.00000
    421       1.7195      2.00000
    422       1.7327      2.00000
    423       1.7540      2.00000
    424       1.7805      2.00000
    425       1.7988      2.00000
    426       1.8085      2.00000
    427       1.8304      2.00000
    428       1.8756      2.00000
    429       1.9276      2.00000
    430       1.9599      2.00000
    431       1.9913      2.00000
    432       2.0365      2.00000
    433       7.0995      0.00000
    434       7.8425      0.00000
    435       7.9622      0.00000
    436       8.0634      0.00000
    437       8.1090      0.00000
    438       8.1900      0.00000
    439       8.2417      0.00000
    440       8.2976      0.00000
    441       8.4000      0.00000
    442       8.4467      0.00000
    443       8.4725      0.00000
    444       8.4845      0.00000
    445       8.5307      0.00000
    446       8.5771      0.00000
    447       8.6230      0.00000
    448       8.6275      0.00000
    449       8.6578      0.00000
    450       8.6909      0.00000
    451       8.7258      0.00000
    452       8.7534      0.00000
    453       8.7676      0.00000
    454       8.7833      0.00000
    455       8.8112      0.00000
    456       8.8324      0.00000
    457       8.8726      0.00000
    458       8.8830      0.00000
    459       8.9101      0.00000
    460       8.9256      0.00000
    461       8.9432      0.00000
    462       8.9536      0.00000
    463       8.9970      0.00000
    464       9.0091      0.00000
    465       9.0274      0.00000
    466       9.0309      0.00000
    467       9.0620      0.00000
    468       9.0961      0.00000
    469       9.1112      0.00000
    470       9.1376      0.00000
    471       9.1488      0.00000
    472       9.1605      0.00000
    473       9.1697      0.00000
    474       9.1916      0.00000
    475       9.1993      0.00000
    476       9.2216      0.00000
    477       9.2277      0.00000
    478       9.2368      0.00000
    479       9.2666      0.00000
    480       9.2808      0.00000
    481       9.2932      0.00000
    482       9.2997      0.00000
    483       9.3202      0.00000
    484       9.3405      0.00000
    485       9.3522      0.00000
    486       9.3619      0.00000
    487       9.3684      0.00000
    488       9.3818      0.00000
    489       9.4070      0.00000
    490       9.4224      0.00000
    491       9.4295      0.00000
    492       9.4449      0.00000
    493       9.4570      0.00000
    494       9.4792      0.00000
    495       9.4987      0.00000
    496       9.5151      0.00000
    497       9.5225      0.00000
    498       9.5359      0.00000
    499       9.5418      0.00000
    500       9.5549      0.00000
    501       9.5711      0.00000
    502       9.5801      0.00000
    503       9.5984      0.00000
    504       9.6029      0.00000
    505       9.6159      0.00000
    506       9.6293      0.00000
    507       9.6480      0.00000
    508       9.6647      0.00000
    509       9.6701      0.00000
    510       9.6843      0.00000
    511       9.6956      0.00000
    512       9.7148      0.00000
    513       9.7297      0.00000
    514       9.7390      0.00000
    515       9.7475      0.00000
    516       9.7687      0.00000
    517       9.8117      0.00000
    518       9.8208      0.00000
    519       9.8291      0.00000
    520       9.8505      0.00000
    521       9.8599      0.00000
    522       9.8782      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2521      2.00000
      2     -36.2512      2.00000
      3     -36.2109      2.00000
      4     -36.2022      2.00000
      5     -36.1514      2.00000
      6     -36.1083      2.00000
      7     -36.1015      2.00000
      8     -36.0726      2.00000
      9     -35.9880      2.00000
     10     -35.9310      2.00000
     11     -35.8488      2.00000
     12     -35.8265      2.00000
     13     -35.8229      2.00000
     14     -35.8071      2.00000
     15     -35.7713      2.00000
     16     -35.7258      2.00000
     17     -35.7014      2.00000
     18     -35.6990      2.00000
     19     -35.6957      2.00000
     20     -35.6875      2.00000
     21     -35.6612      2.00000
     22     -35.5732      2.00000
     23     -35.5686      2.00000
     24     -35.5529      2.00000
     25     -35.5140      2.00000
     26     -35.5101      2.00000
     27     -35.5024      2.00000
     28     -35.4513      2.00000
     29     -35.4457      2.00000
     30     -35.4376      2.00000
     31     -19.3830      2.00000
     32     -18.6484      2.00000
     33     -18.5483      2.00000
     34     -18.4595      2.00000
     35     -18.3939      2.00000
     36     -18.3386      2.00000
     37     -18.3014      2.00000
     38     -18.2685      2.00000
     39     -18.2202      2.00000
     40     -18.2023      2.00000
     41     -18.1338      2.00000
     42     -18.0977      2.00000
     43     -18.0401      2.00000
     44     -18.0328      2.00000
     45     -18.0181      2.00000
     46     -18.0063      2.00000
     47     -17.9833      2.00000
     48     -17.9191      2.00000
     49     -17.8550      2.00000
     50     -17.6380      2.00000
     51     -17.5954      2.00000
     52     -17.4830      2.00000
     53     -17.4730      2.00000
     54     -17.4580      2.00000
     55     -17.4430      2.00000
     56     -17.4293      2.00000
     57     -17.3832      2.00000
     58     -17.3710      2.00000
     59     -17.3427      2.00000
     60     -17.3368      2.00000
     61     -17.3178      2.00000
     62     -17.2925      2.00000
     63     -17.2765      2.00000
     64     -17.2473      2.00000
     65     -17.2354      2.00000
     66     -17.2261      2.00000
     67     -17.2106      2.00000
     68     -17.1918      2.00000
     69     -17.1877      2.00000
     70     -17.1661      2.00000
     71     -17.1638      2.00000
     72     -17.1522      2.00000
     73     -17.1377      2.00000
     74     -17.1220      2.00000
     75     -17.1042      2.00000
     76     -17.0872      2.00000
     77     -17.0790      2.00000
     78     -17.0627      2.00000
     79     -17.0619      2.00000
     80     -17.0443      2.00000
     81     -17.0383      2.00000
     82     -17.0241      2.00000
     83     -17.0212      2.00000
     84     -16.9997      2.00000
     85     -16.9854      2.00000
     86     -16.9816      2.00000
     87     -16.9760      2.00000
     88     -16.9706      2.00000
     89     -16.9547      2.00000
     90     -16.9491      2.00000
     91     -16.9389      2.00000
     92     -16.9251      2.00000
     93     -16.9198      2.00000
     94     -16.9175      2.00000
     95     -16.8866      2.00000
     96     -16.8819      2.00000
     97     -16.8692      2.00000
     98     -16.8606      2.00000
     99     -16.8469      2.00000
    100     -16.8402      2.00000
    101     -16.8377      2.00000
    102     -16.8211      2.00000
    103     -16.8119      2.00000
    104     -16.7989      2.00000
    105     -16.7858      2.00000
    106     -16.7818      2.00000
    107     -16.7759      2.00000
    108     -16.7688      2.00000
    109     -16.7564      2.00000
    110     -16.7521      2.00000
    111     -16.7423      2.00000
    112     -16.7371      2.00000
    113     -16.7199      2.00000
    114     -16.7120      2.00000
    115     -16.7069      2.00000
    116     -16.7007      2.00000
    117     -16.6854      2.00000
    118     -16.6752      2.00000
    119     -16.6686      2.00000
    120     -16.6441      2.00000
    121     -16.6323      2.00000
    122     -16.6270      2.00000
    123     -16.6085      2.00000
    124     -16.5988      2.00000
    125     -16.5935      2.00000
    126     -16.5851      2.00000
    127     -16.5783      2.00000
    128     -16.5647      2.00000
    129     -16.5539      2.00000
    130     -16.5511      2.00000
    131     -16.5377      2.00000
    132     -16.5032      2.00000
    133     -16.4793      2.00000
    134     -16.4540      2.00000
    135     -16.4409      2.00000
    136     -16.4117      2.00000
    137     -16.4036      2.00000
    138     -16.3749      2.00000
    139     -16.3487      2.00000
    140     -15.7332      2.00000
    141     -15.6716      2.00000
    142     -15.6284      2.00000
    143     -15.5809      2.00000
    144     -15.5306      2.00000
    145     -15.4872      2.00000
    146     -15.4826      2.00000
    147     -15.4526      2.00000
    148     -15.4425      2.00000
    149     -15.4056      2.00000
    150     -15.3905      2.00000
    151     -15.3765      2.00000
    152     -15.3455      2.00000
    153     -15.3412      2.00000
    154     -15.3229      2.00000
    155     -15.3168      2.00000
    156     -15.3100      2.00000
    157     -15.2855      2.00000
    158     -15.2484      2.00000
    159     -15.2357      2.00000
    160     -15.2177      2.00000
    161     -15.2144      2.00000
    162     -15.2031      2.00000
    163     -15.1914      2.00000
    164     -15.1775      2.00000
    165     -15.1742      2.00000
    166     -15.1655      2.00000
    167     -15.1527      2.00000
    168     -15.1368      2.00000
    169     -15.1096      2.00000
    170     -15.0956      2.00000
    171     -15.0911      2.00000
    172     -15.0801      2.00000
    173     -15.0537      2.00000
    174     -15.0497      2.00000
    175     -15.0430      2.00000
    176     -15.0121      2.00000
    177     -15.0040      2.00000
    178     -14.9906      2.00000
    179     -14.9801      2.00000
    180     -14.9566      2.00000
    181     -14.9380      2.00000
    182     -14.9246      2.00000
    183     -14.9139      2.00000
    184     -14.8979      2.00000
    185     -14.8908      2.00000
    186     -14.8733      2.00000
    187     -14.8588      2.00000
    188     -14.8448      2.00000
    189     -14.8324      2.00000
    190     -14.8006      2.00000
    191     -14.7750      2.00000
    192     -14.7647      2.00000
    193     -14.7417      2.00000
    194     -14.7238      2.00000
    195     -14.5969      2.00000
    196     -14.5654      2.00000
    197     -14.5279      2.00000
    198     -14.4642      2.00000
    199      -7.3292      2.00000
    200      -5.3936      2.00000
    201      -5.3002      2.00000
    202      -5.2028      2.00000
    203      -5.1081      2.00000
    204      -5.0650      2.00000
    205      -4.9959      2.00000
    206      -4.9885      2.00000
    207      -4.9611      2.00000
    208      -4.9360      2.00000
    209      -4.8866      2.00000
    210      -4.8043      2.00000
    211      -4.7920      2.00000
    212      -4.7559      2.00000
    213      -4.7071      2.00000
    214      -4.6819      2.00000
    215      -4.6632      2.00000
    216      -4.6075      2.00000
    217      -4.5423      2.00000
    218      -3.6729      2.00000
    219      -3.5033      2.00000
    220      -3.3714      2.00000
    221      -3.2567      2.00000
    222      -3.2250      2.00000
    223      -3.1323      2.00000
    224      -3.1182      2.00000
    225      -3.0821      2.00000
    226      -3.0608      2.00000
    227      -3.0411      2.00000
    228      -3.0101      2.00000
    229      -2.9814      2.00000
    230      -2.9666      2.00000
    231      -2.9595      2.00000
    232      -2.9428      2.00000
    233      -2.9339      2.00000
    234      -2.8917      2.00000
    235      -2.8618      2.00000
    236      -2.8457      2.00000
    237      -2.8016      2.00000
    238      -2.7873      2.00000
    239      -2.7631      2.00000
    240      -2.7442      2.00000
    241      -2.7358      2.00000
    242      -2.7317      2.00000
    243      -2.7182      2.00000
    244      -2.7169      2.00000
    245      -2.6824      2.00000
    246      -2.6677      2.00000
    247      -2.6549      2.00000
    248      -2.6312      2.00000
    249      -2.6280      2.00000
    250      -2.6061      2.00000
    251      -2.5943      2.00000
    252      -2.5669      2.00000
    253      -2.5498      2.00000
    254      -2.5484      2.00000
    255      -2.5186      2.00000
    256      -2.5001      2.00000
    257      -2.4812      2.00000
    258      -2.4461      2.00000
    259      -2.4296      2.00000
    260      -2.4074      2.00000
    261      -2.3935      2.00000
    262      -2.3832      2.00000
    263      -2.3489      2.00000
    264      -2.3331      2.00000
    265      -2.2903      2.00000
    266      -2.2744      2.00000
    267      -2.2424      2.00000
    268      -2.2263      2.00000
    269      -2.2060      2.00000
    270      -2.1790      2.00000
    271      -2.1475      2.00000
    272      -2.1313      2.00000
    273      -2.1059      2.00000
    274      -2.0907      2.00000
    275      -2.0443      2.00000
    276      -1.9817      2.00000
    277      -1.8654      2.00000
    278      -1.6613      2.00000
    279      -1.2155      2.00000
    280      -1.1337      2.00000
    281      -1.0473      2.00000
    282      -1.0437      2.00000
    283      -0.9915      2.00000
    284      -0.9561      2.00000
    285      -0.9442      2.00000
    286      -0.8703      2.00000
    287      -0.8441      2.00000
    288      -0.8079      2.00000
    289      -0.7890      2.00000
    290      -0.7780      2.00000
    291      -0.7575      2.00000
    292      -0.7279      2.00000
    293      -0.7138      2.00000
    294      -0.7041      2.00000
    295      -0.6990      2.00000
    296      -0.6771      2.00000
    297      -0.6638      2.00000
    298      -0.6259      2.00000
    299      -0.6205      2.00000
    300      -0.6170      2.00000
    301      -0.6023      2.00000
    302      -0.5626      2.00000
    303      -0.5478      2.00000
    304      -0.5324      2.00000
    305      -0.5187      2.00000
    306      -0.4933      2.00000
    307      -0.4594      2.00000
    308      -0.4452      2.00000
    309      -0.4367      2.00000
    310      -0.4220      2.00000
    311      -0.3866      2.00000
    312      -0.3765      2.00000
    313      -0.3630      2.00000
    314      -0.3480      2.00000
    315      -0.3419      2.00000
    316      -0.3147      2.00000
    317      -0.3068      2.00000
    318      -0.3016      2.00000
    319      -0.2872      2.00000
    320      -0.2780      2.00000
    321      -0.2666      2.00000
    322      -0.2360      2.00000
    323      -0.2273      2.00000
    324      -0.2133      2.00000
    325      -0.2046      2.00000
    326      -0.1902      2.00000
    327      -0.1798      2.00000
    328      -0.1547      2.00000
    329      -0.1378      2.00000
    330      -0.1292      2.00000
    331      -0.1157      2.00000
    332      -0.1087      2.00000
    333      -0.0887      2.00000
    334      -0.0602      2.00000
    335      -0.0354      2.00000
    336      -0.0052      2.00000
    337       0.0045      2.00000
    338       0.0183      2.00000
    339       0.0520      2.00000
    340       0.0590      2.00000
    341       0.0684      2.00000
    342       0.0879      2.00000
    343       0.1030      2.00000
    344       0.1324      2.00000
    345       0.1538      2.00000
    346       0.1803      2.00000
    347       0.2103      2.00000
    348       0.2157      2.00000
    349       0.2191      2.00000
    350       0.2455      2.00000
    351       0.2575      2.00000
    352       0.2831      2.00000
    353       0.3000      2.00000
    354       0.3364      2.00000
    355       0.3426      2.00000
    356       0.3806      2.00000
    357       0.4100      2.00000
    358       0.4154      2.00000
    359       0.4452      2.00000
    360       0.4749      2.00000
    361       0.4939      2.00000
    362       0.5251      2.00000
    363       0.5463      2.00000
    364       0.5612      2.00000
    365       0.6421      2.00000
    366       0.6719      2.00000
    367       0.6972      2.00000
    368       0.7194      2.00000
    369       0.7216      2.00000
    370       0.8664      2.00000
    371       0.8882      2.00000
    372       0.9175      2.00000
    373       0.9598      2.00000
    374       1.0037      2.00000
    375       1.0227      2.00000
    376       1.0311      2.00000
    377       1.0700      2.00000
    378       1.0735      2.00000
    379       1.0848      2.00000
    380       1.1142      2.00000
    381       1.1342      2.00000
    382       1.1629      2.00000
    383       1.1868      2.00000
    384       1.2060      2.00000
    385       1.2150      2.00000
    386       1.2182      2.00000
    387       1.2294      2.00000
    388       1.2392      2.00000
    389       1.2584      2.00000
    390       1.2667      2.00000
    391       1.2817      2.00000
    392       1.3042      2.00000
    393       1.3158      2.00000
    394       1.3318      2.00000
    395       1.3563      2.00000
    396       1.3723      2.00000
    397       1.3885      2.00000
    398       1.4026      2.00000
    399       1.4033      2.00000
    400       1.4099      2.00000
    401       1.4198      2.00000
    402       1.4386      2.00000
    403       1.4416      2.00000
    404       1.4574      2.00000
    405       1.4742      2.00000
    406       1.4857      2.00000
    407       1.4941      2.00000
    408       1.5156      2.00000
    409       1.5231      2.00000
    410       1.5498      2.00000
    411       1.5665      2.00000
    412       1.5739      2.00000
    413       1.5985      2.00000
    414       1.6065      2.00000
    415       1.6142      2.00000
    416       1.6176      2.00000
    417       1.6530      2.00000
    418       1.6754      2.00000
    419       1.6884      2.00000
    420       1.7087      2.00000
    421       1.7151      2.00000
    422       1.7328      2.00000
    423       1.7594      2.00000
    424       1.7764      2.00000
    425       1.7987      2.00000
    426       1.8095      2.00000
    427       1.8317      2.00000
    428       1.8771      2.00000
    429       1.9283      2.00000
    430       1.9628      2.00000
    431       1.9898      2.00000
    432       2.0361      2.00000
    433       7.0537      0.00000
    434       7.8920      0.00000
    435       7.9491      0.00000
    436       8.0490      0.00000
    437       8.0973      0.00000
    438       8.1592      0.00000
    439       8.2639      0.00000
    440       8.3342      0.00000
    441       8.3977      0.00000
    442       8.4752      0.00000
    443       8.4931      0.00000
    444       8.5098      0.00000
    445       8.5440      0.00000
    446       8.5674      0.00000
    447       8.5956      0.00000
    448       8.6204      0.00000
    449       8.6486      0.00000
    450       8.6634      0.00000
    451       8.6798      0.00000
    452       8.7272      0.00000
    453       8.7542      0.00000
    454       8.7967      0.00000
    455       8.8253      0.00000
    456       8.8351      0.00000
    457       8.8635      0.00000
    458       8.8786      0.00000
    459       8.9012      0.00000
    460       8.9327      0.00000
    461       8.9581      0.00000
    462       8.9780      0.00000
    463       9.0029      0.00000
    464       9.0063      0.00000
    465       9.0201      0.00000
    466       9.0436      0.00000
    467       9.0686      0.00000
    468       9.0990      0.00000
    469       9.1091      0.00000
    470       9.1235      0.00000
    471       9.1464      0.00000
    472       9.1606      0.00000
    473       9.1702      0.00000
    474       9.1989      0.00000
    475       9.2082      0.00000
    476       9.2244      0.00000
    477       9.2296      0.00000
    478       9.2423      0.00000
    479       9.2532      0.00000
    480       9.2724      0.00000
    481       9.2811      0.00000
    482       9.2934      0.00000
    483       9.3255      0.00000
    484       9.3299      0.00000
    485       9.3483      0.00000
    486       9.3612      0.00000
    487       9.3669      0.00000
    488       9.3851      0.00000
    489       9.3992      0.00000
    490       9.4196      0.00000
    491       9.4269      0.00000
    492       9.4368      0.00000
    493       9.4682      0.00000
    494       9.4757      0.00000
    495       9.4938      0.00000
    496       9.5080      0.00000
    497       9.5220      0.00000
    498       9.5435      0.00000
    499       9.5502      0.00000
    500       9.5645      0.00000
    501       9.5764      0.00000
    502       9.5835      0.00000
    503       9.5985      0.00000
    504       9.6105      0.00000
    505       9.6156      0.00000
    506       9.6301      0.00000
    507       9.6515      0.00000
    508       9.6642      0.00000
    509       9.6865      0.00000
    510       9.6997      0.00000
    511       9.7107      0.00000
    512       9.7204      0.00000
    513       9.7223      0.00000
    514       9.7525      0.00000
    515       9.7621      0.00000
    516       9.7806      0.00000
    517       9.7951      0.00000
    518       9.8196      0.00000
    519       9.8331      0.00000
    520       9.8517      0.00000
    521       9.8569      0.00000
    522       9.8702      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.275
 -0.029   0.037  10.233  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16915.70268-16798.67872-15837.75320    43.46502   -14.23251   -43.61585
  Hartree  5575.94576  5622.64199  6106.18475    16.84289     3.08814   -18.81215
  E(xc)   -4053.66298 -4053.13477 -4048.84037     0.18564    -0.20921    -0.09295
  Local   -1936.23381 -2078.35797 -3474.06218   -49.13368    -0.18234    56.19308
  n-local -2183.61064 -2182.67909 -2199.75435     1.49819     0.77924    -0.47839
  augment  1164.22634  1162.70985  1165.75006    -0.93164     0.62426     0.49509
  Kinetic 15136.64684 15112.25476 15074.16330   -16.12378     9.42316     5.88938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.48769   -51.34045   -50.40850    -4.19737    -0.70926    -0.42178
  in kB     -47.41480   -50.20445   -49.29311    -4.10449    -0.69356    -0.41244
  external pressure =      -48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.388E+01 0.968E+02   -.113E+03 0.565E+01 -.123E+03   0.178E+02 -.952E+01 0.266E+02   0.143E-03 -.164E-03 -.148E-02
   0.103E+03 -.106E+01 0.108E+03   -.123E+03 0.847E+01 -.134E+03   0.204E+02 -.743E+01 0.264E+02   0.402E-03 -.307E-03 0.101E-02
   0.106E+03 0.151E+01 0.904E+02   -.123E+03 0.838E+01 -.116E+03   0.177E+02 -.989E+01 0.254E+02   0.338E-03 0.422E-03 0.307E-04
   -.899E+02 0.348E+00 -.978E+02   0.106E+03 -.117E+02 0.124E+03   -.162E+02 0.113E+02 -.267E+02   0.401E-03 0.171E-03 0.406E-03
   -.107E+03 -.506E+01 -.103E+03   0.126E+03 -.417E+01 0.131E+03   -.188E+02 0.923E+01 -.274E+02   0.557E-03 -.846E-06 0.103E-02
   -.886E+02 -.208E+01 -.104E+03   0.105E+03 -.849E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.150E-04 -.223E-03 -.107E-02
   -.501E+02 0.792E+02 0.968E+02   0.510E+02 -.991E+02 -.123E+03   -.901E+00 0.199E+02 0.266E+02   0.137E-04 0.176E-03 -.151E-02
   -.599E+02 0.842E+02 0.107E+03   0.640E+02 -.105E+03 -.133E+03   -.415E+01 0.210E+02 0.267E+02   -.479E-04 0.144E-03 0.811E-03
   -.564E+02 0.899E+02 0.861E+02   0.569E+02 -.110E+03 -.111E+03   -.596E+00 0.204E+02 0.250E+02   -.694E-03 0.263E-03 0.222E-03
   0.451E+02 -.736E+02 -.914E+02   -.435E+02 0.931E+02 0.118E+03   -.163E+01 -.195E+02 -.264E+02   -.482E-03 0.573E-04 0.340E-03
   0.657E+02 -.847E+02 -.104E+03   -.680E+02 0.105E+03 0.131E+03   0.232E+01 -.206E+02 -.274E+02   0.139E-04 0.172E-03 0.100E-02
   0.451E+02 -.756E+02 -.104E+03   -.444E+02 0.953E+02 0.131E+03   -.719E+00 -.197E+02 -.274E+02   0.133E-03 0.606E-04 -.106E-02
   -.421E+02 -.822E+02 0.972E+02   0.590E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   -.140E-03 -.495E-04 -.149E-02
   -.440E+02 -.856E+02 0.104E+03   0.616E+02 0.959E+02 -.132E+03   -.176E+02 -.104E+02 0.273E+02   -.827E-04 -.648E-03 0.610E-03
   -.466E+02 -.892E+02 0.960E+02   0.637E+02 0.992E+02 -.122E+03   -.171E+02 -.999E+01 0.258E+02   0.591E-04 -.916E-03 0.119E-03
   0.394E+02 0.747E+02 -.105E+03   -.564E+02 -.821E+02 0.133E+03   0.170E+02 0.736E+01 -.275E+02   -.287E-03 -.484E-03 0.266E-03
   0.477E+02 0.861E+02 -.961E+02   -.651E+02 -.958E+02 0.124E+03   0.174E+02 0.965E+01 -.274E+02   -.406E-03 -.733E-03 0.133E-02
   0.413E+02 0.769E+02 -.106E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.900E+01 -.277E+02   -.182E-03 0.228E-03 -.982E-03
   -.916E+02 -.590E+01 0.985E+02   0.109E+03 -.306E+01 -.126E+03   -.175E+02 0.894E+01 0.272E+02   -.957E-05 -.641E-05 -.105E-02
   -.930E+02 -.610E+01 0.106E+03   0.109E+03 -.423E+01 -.135E+03   -.158E+02 0.103E+02 0.287E+02   0.112E-02 0.132E-03 0.849E-03
   -.931E+02 -.258E+01 0.977E+02   0.110E+03 -.701E+01 -.124E+03   -.172E+02 0.959E+01 0.263E+02   -.400E-03 -.222E-03 0.524E-04
   0.849E+02 -.774E+00 -.105E+03   -.101E+03 0.114E+02 0.132E+03   0.160E+02 -.107E+02 -.273E+02   -.984E-04 -.308E-04 -.128E-02
   0.893E+02 -.921E+01 -.864E+02   -.104E+03 0.205E+02 0.114E+03   0.147E+02 -.113E+02 -.272E+02   0.661E-03 -.176E-03 0.148E-02
   0.852E+02 0.361E+01 -.106E+03   -.102E+03 0.672E+01 0.135E+03   0.164E+02 -.103E+02 -.281E+02   0.321E-03 0.194E-04 0.305E-03
   0.534E+02 -.791E+02 0.981E+02   -.540E+02 0.993E+02 -.125E+03   0.579E+00 -.202E+02 0.271E+02   -.514E-04 -.949E-04 -.999E-03
   0.580E+02 -.749E+02 0.104E+03   -.570E+02 0.942E+02 -.133E+03   -.109E+01 -.192E+02 0.282E+02   -.269E-03 0.424E-03 0.112E-02
   0.505E+02 -.795E+02 0.980E+02   -.506E+02 0.991E+02 -.125E+03   0.107E+00 -.196E+02 0.265E+02   0.325E-03 -.368E-03 0.103E-03
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.942E+02 0.132E+03   0.142E+01 0.193E+02 -.272E+02   -.856E-05 -.391E-04 -.128E-02
   -.426E+02 0.812E+02 -.812E+02   0.397E+02 -.100E+03 0.107E+03   0.288E+01 0.190E+02 -.261E+02   -.390E-03 0.416E-03 0.122E-02
   -.460E+02 0.750E+02 -.106E+03   0.450E+02 -.947E+02 0.134E+03   0.993E+00 0.197E+02 -.282E+02   -.312E-03 0.272E-03 0.445E-03
   0.411E+02 0.853E+02 0.982E+02   -.577E+02 -.973E+02 -.125E+03   0.166E+02 0.121E+02 0.268E+02   -.754E-04 -.548E-04 -.919E-03
   0.472E+02 0.815E+02 0.104E+03   -.643E+02 -.921E+02 -.130E+03   0.171E+02 0.104E+02 0.263E+02   -.813E-03 -.251E-02 0.170E-02
   0.451E+02 0.826E+02 0.950E+02   -.622E+02 -.927E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   -.336E-04 0.463E-03 0.961E-04
   -.441E+02 -.752E+02 -.104E+03   0.617E+02 0.841E+02 0.131E+03   -.176E+02 -.895E+01 -.270E+02   0.850E-04 0.129E-03 -.126E-02
   -.509E+02 -.612E+02 -.914E+02   0.681E+02 0.691E+02 0.117E+03   -.172E+02 -.798E+01 -.256E+02   -.180E-03 -.914E-03 0.831E-03
   -.425E+02 -.792E+02 -.105E+03   0.602E+02 0.886E+02 0.133E+03   -.177E+02 -.947E+01 -.280E+02   -.131E-03 -.172E-03 0.140E-03
   -.654E+02 -.237E+02 -.497E+01   0.911E+02 0.427E+02 0.530E+01   -.257E+02 -.191E+02 -.326E+00   -.494E-05 0.104E-03 -.187E-02
   -.712E+02 -.245E+02 0.426E+01   0.970E+02 0.443E+02 -.354E+01   -.257E+02 -.198E+02 -.684E+00   -.311E-03 -.163E-03 0.166E-02
   -.642E+02 -.239E+02 -.525E+01   0.901E+02 0.429E+02 0.583E+01   -.259E+02 -.189E+02 -.572E+00   -.430E-03 -.104E-03 0.520E-03
   0.639E+02 0.246E+02 0.403E+00   -.899E+02 -.434E+02 -.634E+00   0.259E+02 0.189E+02 0.229E+00   -.113E-03 0.119E-03 -.442E-03
   0.721E+02 0.246E+02 0.808E+01   -.969E+02 -.452E+02 -.892E+01   0.248E+02 0.206E+02 0.845E+00   0.580E-03 -.116E-03 0.142E-02
   0.634E+02 0.239E+02 -.165E+01   -.892E+02 -.431E+02 0.171E+01   0.257E+02 0.192E+02 -.665E-01   0.114E-03 0.303E-04 -.821E-03
   0.522E+02 -.414E+02 -.482E+01   -.816E+02 0.542E+02 0.493E+01   0.294E+02 -.128E+02 -.109E+00   -.537E-04 0.226E-04 -.191E-02
   0.559E+02 -.326E+02 0.428E+01   -.857E+02 0.454E+02 -.445E+01   0.297E+02 -.128E+02 0.198E+00   -.309E-03 0.202E-03 0.147E-02
   0.512E+02 -.459E+02 -.346E+01   -.805E+02 0.588E+02 0.408E+01   0.293E+02 -.130E+02 -.623E+00   0.284E-03 -.292E-03 0.427E-03
   -.521E+02 0.481E+02 -.106E+01   0.812E+02 -.608E+02 0.752E+00   -.291E+02 0.127E+02 0.310E+00   0.142E-03 -.158E-03 -.485E-03
   -.551E+02 0.286E+02 0.924E+01   0.858E+02 -.392E+02 -.993E+01   -.307E+02 0.106E+02 0.706E+00   0.385E-04 -.859E-03 0.154E-02
   -.528E+02 0.433E+02 -.203E+01   0.823E+02 -.560E+02 0.200E+01   -.295E+02 0.127E+02 0.334E-01   -.438E-04 0.217E-03 -.735E-03
   0.111E+02 0.661E+02 -.570E+00   -.743E+01 -.979E+02 0.332E+00   -.371E+01 0.318E+02 0.239E+00   0.202E-04 -.902E-04 -.190E-02
   -.408E+01 0.652E+02 0.127E+02   0.904E+01 -.970E+02 -.129E+02   -.492E+01 0.318E+02 0.201E+00   0.589E-03 -.129E-03 0.131E-02
   0.109E+02 0.684E+02 -.315E+01   -.727E+01 -.100E+03 0.337E+01   -.365E+01 0.318E+02 -.221E+00   0.187E-03 0.343E-03 0.492E-03
   -.903E+01 -.695E+02 -.922E+01   0.552E+01 0.101E+03 0.984E+01   0.352E+01 -.320E+02 -.614E+00   0.239E-03 0.289E-04 -.404E-03
   -.227E+00 -.665E+02 0.287E+01   -.567E+01 0.982E+02 -.301E+01   0.592E+01 -.317E+02 0.136E+00   0.531E-03 -.339E-03 0.125E-02
   -.103E+02 -.668E+02 -.418E+01   0.646E+01 0.987E+02 0.454E+01   0.379E+01 -.319E+02 -.366E+00   -.104E-04 -.119E-03 -.762E-03
   -.859E+02 0.126E+02 0.276E+00   0.114E+03 0.215E+01 -.122E+01   -.285E+02 -.148E+02 0.946E+00   0.193E-04 -.104E-03 -.155E-02
   -.843E+02 0.486E+01 0.299E+02   0.112E+03 0.104E+02 -.336E+02   -.281E+02 -.153E+02 0.370E+01   0.851E-03 0.151E-04 0.875E-03
   -.870E+02 0.124E+02 -.750E+00   0.116E+03 0.255E+01 0.177E-01   -.285E+02 -.150E+02 0.742E+00   -.111E-04 0.593E-04 0.470E-03
   0.847E+02 -.156E+02 -.142E+01   -.113E+03 0.851E+00 0.621E+00   0.285E+02 0.147E+02 0.812E+00   -.673E-05 -.347E-04 -.276E-03
   0.646E+02 0.439E+01 -.106E+02   -.906E+02 -.211E+02 0.126E+02   0.260E+02 0.167E+02 -.197E+01   0.852E-03 0.335E-04 0.844E-03
   0.857E+02 -.138E+02 -.403E-01   -.114E+03 -.106E+01 -.388E+00   0.284E+02 0.148E+02 0.434E+00   0.106E-03 -.211E-03 -.486E-03
   0.325E+02 -.802E+02 0.174E+01   -.596E+02 0.974E+02 -.283E+01   0.270E+02 -.172E+02 0.109E+01   0.858E-04 0.696E-04 -.154E-02
   0.384E+02 -.731E+02 0.151E+02   -.658E+02 0.900E+02 -.178E+02   0.274E+02 -.169E+02 0.272E+01   -.783E-04 0.596E-03 0.810E-03
   0.329E+02 -.825E+02 0.188E+01   -.601E+02 0.999E+02 -.293E+01   0.271E+02 -.174E+02 0.107E+01   -.823E-04 -.693E-07 0.648E-03
   -.335E+02 0.845E+02 -.791E+00   0.607E+02 -.102E+03 -.244E-01   -.272E+02 0.176E+02 0.835E+00   -.185E-03 -.219E-05 -.158E-03
   -.466E+02 0.585E+02 -.213E+01   0.744E+02 -.726E+02 0.364E+01   -.278E+02 0.141E+02 -.153E+01   -.259E-03 0.483E-03 0.885E-03
   -.311E+02 0.810E+02 -.299E+01   0.582E+02 -.982E+02 0.289E+01   -.270E+02 0.172E+02 0.105E+00   0.280E-04 0.146E-03 -.534E-03
   0.551E+02 0.679E+02 -.446E+01   -.565E+02 -.100E+03 0.414E+01   0.146E+01 0.321E+02 0.326E+00   -.166E-04 0.928E-04 -.152E-02
   0.630E+02 0.739E+02 0.223E+01   -.653E+02 -.106E+03 -.216E+01   0.218E+01 0.322E+02 -.374E-01   -.340E-03 -.705E-03 0.130E-02
   0.542E+02 0.677E+02 -.222E+01   -.557E+02 -.998E+02 0.213E+01   0.145E+01 0.321E+02 0.117E+00   0.100E-03 -.261E-04 0.687E-03
   -.532E+02 -.666E+02 0.936E+01   0.546E+02 0.984E+02 -.118E+02   -.141E+01 -.319E+02 0.243E+01   -.276E-04 -.305E-04 -.152E-03
   -.409E+02 -.581E+02 0.116E+02   0.405E+02 0.895E+02 -.126E+02   0.381E+00 -.315E+02 0.884E+00   -.595E-03 -.194E-02 0.732E-03
   -.547E+02 -.681E+02 0.157E+01   0.561E+02 0.100E+03 -.236E+01   -.139E+01 -.320E+02 0.790E+00   -.119E-03 0.811E-04 -.546E-03
   -.166E+00 0.267E+00 0.274E+02   0.210E+00 -.163E-01 -.603E+02   -.433E-01 -.251E+00 0.329E+02   -.228E-04 -.514E-04 -.132E-02
   -.269E+02 -.606E+02 0.135E+02   0.376E+02 0.860E+02 -.296E+02   -.107E+02 -.253E+02 0.159E+02   0.849E-03 0.169E-02 -.109E-02
   0.641E+00 0.135E+01 0.405E+02   -.840E+00 -.141E+01 -.734E+02   0.199E+00 0.603E-01 0.329E+02   -.743E-04 0.805E-04 0.901E-03
   0.788E+00 -.972E+00 0.209E+02   -.601E+00 0.200E+01 -.538E+02   -.190E+00 -.103E+01 0.329E+02   -.981E-04 -.120E-03 0.510E-03
   0.151E+02 0.325E+02 -.417E+01   -.332E+02 -.680E+02 -.440E+01   0.181E+02 0.355E+02 0.852E+01   0.730E-03 0.126E-02 0.526E-03
   -.122E-01 0.446E+00 0.309E+02   -.393E-01 -.410E+00 -.638E+02   0.515E-01 -.349E-01 0.329E+02   -.520E-04 -.621E-04 -.284E-03
   0.105E+03 0.449E+02 -.329E+01   -.104E+03 -.457E+02 0.332E+01   -.192E+01 0.824E+00 -.208E-01   -.444E-04 0.188E-03 -.329E-02
   0.105E+03 0.563E+02 0.850E+01   -.102E+03 -.562E+02 -.873E+01   -.251E+01 -.193E+00 0.227E+00   -.870E-03 -.452E-03 0.271E-02
   0.109E+03 0.496E+02 0.121E+02   -.107E+03 -.504E+02 -.113E+02   -.190E+01 0.747E+00 -.718E+00   0.236E-03 0.117E-02 0.636E-03
   -.109E+03 -.477E+02 -.719E+01   0.107E+03 0.485E+02 0.679E+01   0.198E+01 -.784E+00 0.412E+00   0.227E-03 0.131E-03 -.797E-03
   -.111E+03 -.556E+02 0.565E+01   0.108E+03 0.547E+02 -.518E+01   0.273E+01 0.902E+00 -.462E+00   0.695E-04 -.270E-03 0.240E-02
   -.108E+03 -.486E+02 0.768E+01   0.106E+03 0.494E+02 -.718E+01   0.198E+01 -.766E+00 -.496E+00   -.364E-03 -.300E-03 -.134E-02
   -.953E+02 0.700E+02 -.165E+01   0.950E+02 -.679E+02 0.168E+01   0.320E+00 -.213E+01 -.241E-01   -.168E-03 -.108E-03 -.331E-02
   -.901E+02 0.507E+02 0.120E+02   0.901E+02 -.489E+02 -.127E+02   0.588E-01 -.174E+01 0.625E+00   0.520E-03 0.273E-03 0.222E-02
   -.954E+02 0.722E+02 0.126E+02   0.953E+02 -.701E+02 -.120E+02   0.128E+00 -.204E+01 -.682E+00   -.104E-02 -.160E-03 0.870E-03
   0.895E+02 -.756E+02 -.773E+01   -.893E+02 0.735E+02 0.733E+01   -.193E+00 0.213E+01 0.403E+00   -.201E-03 -.194E-03 -.101E-02
   0.130E+03 -.715E+02 0.748E+01   -.127E+03 0.691E+02 -.717E+01   -.353E+01 0.241E+01 -.311E+00   0.303E-03 -.413E-04 0.213E-02
   0.954E+02 -.693E+02 0.590E+01   -.951E+02 0.672E+02 -.541E+01   -.307E+00 0.209E+01 -.488E+00   0.367E-03 -.325E-03 -.117E-02
   -.111E+02 -.118E+03 -.541E+00   0.947E+01 0.116E+03 0.625E+00   0.162E+01 0.134E+01 -.755E-01   0.165E-03 -.156E-03 -.327E-02
   0.169E+02 -.104E+03 0.970E+01   -.176E+02 0.102E+03 -.103E+02   0.682E+00 0.131E+01 0.588E+00   0.455E-04 0.172E-03 0.198E-02
   -.991E+01 -.118E+03 0.141E+02   0.826E+01 0.117E+03 -.134E+02   0.164E+01 0.119E+01 -.670E+00   0.581E-03 -.113E-02 0.993E-03
   0.143E+02 0.114E+03 -.140E+02   -.125E+02 -.113E+03 0.134E+02   -.175E+01 -.128E+01 0.607E+00   -.160E-03 -.117E-03 -.686E-03
   -.270E+02 0.131E+03 0.807E+01   0.264E+02 -.128E+03 -.793E+01   0.558E+00 -.376E+01 -.129E+00   -.225E-03 0.483E-03 0.199E-02
   0.123E+02 0.118E+03 0.599E+01   -.106E+02 -.117E+03 -.549E+01   -.164E+01 -.131E+01 -.498E+00   -.147E-03 0.459E-03 -.131E-02
   0.221E+00 0.328E+01 -.606E+02   0.101E+00 -.336E+01 0.602E+02   -.316E+00 0.600E-01 0.481E+00   -.205E-03 -.113E-03 0.141E-02
   -.818E+01 0.398E+01 -.454E+02   0.794E+01 -.400E+01 0.460E+02   0.250E+00 -.750E-03 -.576E+00   -.830E-04 -.139E-03 0.247E-02
   0.135E+01 0.123E+01 -.551E+02   -.131E+01 -.121E+01 0.554E+02   -.496E-01 -.235E-01 -.333E+00   -.199E-04 0.217E-04 -.321E-02
   0.273E+01 0.149E+02 0.400E+02   -.269E+01 -.146E+02 -.407E+02   -.699E-01 -.291E+00 0.722E+00   0.363E-03 0.180E-03 0.134E-02
   0.116E+01 -.442E+01 0.612E+02   -.141E+01 0.442E+01 -.605E+02   0.242E+00 -.255E-02 -.739E+00   0.326E-03 0.879E-04 0.182E-02
   -.332E+00 -.145E+00 0.493E+02   0.357E+00 0.143E+00 -.492E+02   -.254E-01 0.349E-02 -.419E-01   0.997E-04 0.685E-04 -.320E-02
   0.470E+01 0.157E+01 -.657E+02   -.457E+01 -.156E+01 0.656E+02   -.126E+00 -.137E-01 0.195E+00   0.146E-03 0.822E-04 -.261E-02
   0.647E+01 -.141E+02 -.426E+02   -.676E+01 0.139E+02 0.422E+02   0.262E+00 0.216E+00 0.411E+00   0.495E-03 0.596E-04 0.262E-02
   0.932E+00 0.168E+01 -.428E+02   -.914E+00 -.166E+01 0.437E+02   -.148E-01 -.215E-01 -.916E+00   0.146E-03 0.186E-03 -.368E-04
   -.584E+01 0.203E+01 0.404E+02   0.582E+01 -.205E+01 -.409E+02   0.244E-01 0.153E-01 0.446E+00   -.106E-03 0.335E-04 -.286E-02
   -.137E+02 0.227E+02 0.522E+02   0.136E+02 -.224E+02 -.531E+02   0.509E-01 -.259E+00 0.889E+00   -.427E-03 -.709E-04 0.222E-02
   -.180E+01 -.214E+01 0.617E+02   0.175E+01 0.214E+01 -.611E+02   0.548E-01 0.624E-02 -.646E+00   0.565E-04 -.168E-04 0.299E-05
   0.102E+02 0.408E+02 -.151E+01   -.112E+02 -.401E+02 0.164E+01   0.993E+00 -.757E+00 -.113E+00   0.438E-04 -.121E-03 -.147E-02
   0.721E+01 0.294E+02 0.139E+02   -.830E+01 -.289E+02 -.139E+02   0.115E+01 -.531E+00 -.365E-01   0.502E-03 -.188E-03 0.983E-03
   0.937E+01 0.412E+02 -.256E+01   -.103E+02 -.404E+02 0.318E+01   0.917E+00 -.745E+00 -.645E+00   0.375E-03 -.166E-03 0.405E-03
   -.748E+01 -.436E+02 -.177E+01   0.852E+01 0.427E+02 0.173E+01   -.104E+01 0.848E+00 0.390E-01   0.181E-03 -.123E-04 -.278E-03
   -.204E+02 -.416E+02 -.356E+00   0.222E+02 0.405E+02 0.206E+00   -.170E+01 0.104E+01 0.147E+00   0.524E-03 0.182E-03 0.960E-03
   -.962E+01 -.418E+02 -.442E+00   0.106E+02 0.410E+02 0.819E+00   -.101E+01 0.745E+00 -.359E+00   -.133E-03 -.113E-03 -.573E-03
   -.407E+02 -.130E+02 -.115E+01   0.405E+02 0.117E+02 0.129E+01   0.184E+00 0.130E+01 -.117E+00   0.336E-04 0.796E-04 -.145E-02
   -.385E+02 -.871E+01 0.103E+02   0.384E+02 0.761E+01 -.106E+02   0.256E-01 0.112E+01 0.249E+00   -.138E-03 0.183E-03 0.104E-02
   -.408E+02 -.125E+02 -.263E+01   0.405E+02 0.113E+02 0.332E+01   0.244E+00 0.119E+01 -.697E+00   -.146E-03 0.337E-03 0.472E-03
   0.425E+02 0.142E+02 0.968E+00   -.422E+02 -.129E+02 -.973E+00   -.275E+00 -.124E+01 0.593E-02   -.130E-03 0.802E-04 -.283E-03
   0.496E+02 0.554E+01 0.172E+01   -.495E+02 -.353E+01 -.172E+01   -.809E-01 -.193E+01 0.893E-02   0.976E-05 0.350E-04 0.942E-03
   0.414E+02 0.122E+02 -.113E+01   -.413E+02 -.109E+02 0.146E+01   -.144E+00 -.125E+01 -.311E+00   0.134E-03 -.117E-03 -.591E-03
   0.316E+02 -.280E+02 -.296E+01   -.304E+02 0.285E+02 0.310E+01   -.115E+01 -.487E+00 -.120E+00   -.614E-04 0.646E-04 -.147E-02
   0.282E+02 -.222E+02 0.340E+01   -.276E+02 0.226E+02 -.411E+01   -.636E+00 -.409E+00 0.721E+00   -.203E-03 -.203E-03 0.838E-03
   0.310E+02 -.315E+02 -.119E+01   -.298E+02 0.319E+02 0.176E+01   -.121E+01 -.420E+00 -.585E+00   -.237E-03 -.173E-03 0.420E-03
   -.307E+02 0.296E+02 -.106E+01   0.295E+02 -.302E+02 0.976E+00   0.128E+01 0.563E+00 0.102E+00   -.138E-03 -.140E-03 -.308E-03
   -.233E+02 0.253E+02 0.857E+01   0.225E+02 -.265E+02 -.796E+01   0.851E+00 0.106E+01 -.599E+00   -.604E-03 -.127E-02 0.115E-02
   -.318E+02 0.293E+02 -.120E+01   0.306E+02 -.298E+02 0.165E+01   0.118E+01 0.495E+00 -.429E+00   0.674E-05 0.264E-03 -.558E-03
   0.760E+00 0.135E+01 -.774E+02   -.830E+00 -.159E+01 0.853E+02   0.555E-01 0.224E+00 -.784E+01   -.214E-04 -.901E-05 0.140E-03
   -.974E+01 -.168E+02 -.716E+02   0.112E+02 0.196E+02 0.791E+02   -.139E+01 -.258E+01 -.760E+01   0.576E-04 0.168E-03 0.115E-03
   -.140E+00 0.371E-01 -.756E+02   0.153E+00 -.417E-01 0.835E+02   -.124E-01 0.247E-02 -.785E+01   -.624E-05 -.928E-05 -.278E-03
   0.842E-01 0.541E+00 -.755E+02   -.101E+00 -.598E+00 0.833E+02   0.141E-01 0.532E-01 -.786E+01   -.298E-05 -.831E-05 -.277E-03
   -.168E+02 -.305E+02 0.530E+02   0.190E+02 0.352E+02 -.589E+02   -.223E+01 -.464E+01 0.586E+01   0.540E-04 0.198E-03 0.110E-03
   -.192E+00 0.341E+00 -.750E+02   0.221E+00 -.364E+00 0.828E+02   -.279E-01 0.271E-01 -.784E+01   -.112E-04 -.352E-05 0.869E-04
   0.166E+02 0.334E+02 -.420E+02   -.190E+02 -.390E+02 0.462E+02   0.245E+01 0.586E+01 -.418E+01   0.109E-03 0.297E-03 0.409E-04
 -----------------------------------------------------------------------------------------------
   -.214E+01 -.800E+01 -.117E+03   0.703E-12 -.611E-12 0.362E-12   0.214E+01 0.800E+01 0.117E+03   0.288E-02 -.519E-02 0.151E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84504      0.70555      0.42491        -0.001019      0.003482     -0.005582
      2.66485      0.62030      7.41406         0.039649     -0.012950     -0.005883
      2.82926      0.68613     14.23820         0.032189     -0.003806      0.023544
      1.88484      7.55013      6.39536         0.019072     -0.002639     -0.004799
      2.00871      7.57631     13.27069         0.051657      0.002304     -0.015388
      1.88721      7.55870     20.20718        -0.001577      0.006312     -0.010378
      7.57407      2.12561      0.43700        -0.003685     -0.001819     -0.003085
      7.70461      2.06849      7.42226        -0.010535      0.035174      0.000648
      7.52888      2.11036     14.26332        -0.033863      0.023647      0.024465
     -2.63914      6.12376      6.35861        -0.021547      0.016425      0.002051
     -2.84453      6.21315     13.24773        -0.015284      0.019565     -0.023358
     -2.70455      6.14040     20.19597        -0.007729     -0.005475     -0.011605
      3.95545      5.47373      0.42038         0.003107     -0.002536     -0.005014
      3.97369      5.45992      7.33614        -0.025564     -0.067739     -0.009574
      3.94062      5.43087     14.23826        -0.013661     -0.050703      0.003059
      0.84717      2.96010      6.42745        -0.007530     -0.038771      0.009039
      0.79458      2.73949     13.30817        -0.023743     -0.055097      0.031405
      0.83715      2.88813     20.21254         0.009597      0.004814     -0.001772
      1.95094      7.63528      3.89588        -0.003111     -0.009616     -0.004225
      1.86378      7.53801     10.77295         0.086038      0.016602      0.011275
      1.93334      7.59636     17.70611        -0.004900     -0.005702     -0.004318
      2.93256      0.74606      2.92721         0.001478     -0.007776     -0.006642
      2.96543      0.75500      9.89191         0.071735     -0.009533     -0.001337
      2.89140      0.71249     16.74099         0.005161     -0.013442      0.000938
     -2.72144      6.16841      3.86027         0.005541      0.002526     -0.002667
     -2.68326      6.14318     10.76053        -0.046577      0.039104     -0.006400
     -2.74022      6.15112     17.69370         0.005627      0.001503     -0.006266
      7.47081      2.17115      2.93655         0.003254      0.003377     -0.003346
      7.38368      2.19789      9.89294        -0.057704      0.021852      0.000034
      7.46085      2.15613     16.76090        -0.002134      0.005645      0.008551
      0.84611      2.74755      3.92444        -0.012794     -0.004118     -0.001443
      0.77311      2.64929     10.84613        -0.034405     -0.197830      0.059295
      0.82451      2.81248     17.71259        -0.006195      0.003066      0.007895
      3.97355      5.42588      2.92226        -0.008476      0.004696     -0.004704
      3.95646      5.46228      9.84372         0.013558     -0.032446      0.000346
      3.95845      5.41239     16.74404        -0.002113      0.019911     -0.008017
     -0.82626      4.03952      1.68846        -0.000582      0.001505      0.002428
     -0.83261      4.04292      8.66782         0.002429      0.003283      0.032920
     -0.84511      4.01825     15.50103         0.015205      0.015924      0.008102
      5.64850      4.26865      5.10884         0.000536      0.008780     -0.002588
      5.64410      4.22994     12.00263         0.020074     -0.021010      0.008149
      5.63046      4.25194     18.94360        -0.006182     -0.000705     -0.004959
      1.72559      5.54934      1.67982        -0.003554     -0.000586      0.000326
      1.72416      5.56611      8.58291        -0.001779      0.005384      0.022985
      1.71356      5.52945     15.49869        -0.024247      0.007628     -0.004868
      3.07850      2.76077      5.15716        -0.015725     -0.008321     -0.002489
      3.05261      2.73796     12.04362        -0.028444     -0.052303      0.019395
      3.07052      2.75750     18.94150         0.004101     -0.001250     -0.000520
     -0.84781      7.01402      1.65846         0.000759     -0.003409     -0.000369
     -0.87872      7.00543      8.59944         0.047555     -0.014685     -0.005463
     -0.87793      6.98581     15.47445         0.012876     -0.035707     -0.001583
      5.67378      1.31749      5.17456         0.005002     -0.008301      0.001996
      5.62898      1.25735     12.05639         0.019956      0.005880     -0.001309
      5.64461      1.29042     18.95740        -0.001739      0.003110     -0.000199
      5.04157      1.05182      1.61647        -0.000525     -0.000374      0.003769
      4.96605      1.05780      8.43584         0.035208     -0.005452     -0.021032
      5.01606      1.02359     15.43738         0.009985     -0.007821      0.009693
     -0.23893      7.28496      5.10205         0.004679     -0.005112      0.015936
     -0.19484      7.19624     12.13434         0.062523     -0.020406     -0.012759
     -0.24422      7.25182     18.91955        -0.003408     -0.002094      0.005489
      6.16526      3.85297      1.61941        -0.001126     -0.000325      0.004760
      6.17430      3.82985      8.46515        -0.002496      0.038965     -0.022698
      6.14797      3.84497     15.44204        -0.003119      0.013176      0.023269
     -1.34186      4.43134      5.06565        -0.004598      0.007974      0.019729
     -1.37469      4.50471     12.11615         0.011005      0.052372     -0.014156
     -1.36349      4.44311     18.92613        -0.000074     -0.000896      0.004118
      3.16327      3.42308      1.65055         0.000724      0.000898      0.007369
      3.14360      3.43302      8.59676        -0.057282     -0.028180      0.024852
      3.14624      3.40042     15.47610        -0.008883     -0.000522      0.027562
      1.63503      4.88128      5.03794        -0.012497     -0.015084      0.026015
      1.54741      4.78017     12.01698        -0.052040     -0.081531     -0.044378
      1.62636      4.87810     18.90715         0.001886      0.004988      0.003014
      0.01462      0.01518      1.90673        -0.000073      0.000231     -0.014155
      4.69163      8.11000      9.07484         0.058792      0.109675     -0.228190
      4.76823      8.27360     15.71374         0.000164      0.004156     -0.003163
      0.01785      0.00654      5.36009        -0.003742     -0.007452      0.011455
      9.51269     -0.02196     12.13984         0.051120      0.056246     -0.051535
      0.00655      0.00966     19.16896        -0.000167      0.000289     -0.013957
      1.20456      2.08751      1.66564         0.001043     -0.000567      0.008454
      1.13449      2.04269      8.58776        -0.055898     -0.127616      0.002159
      1.19577      2.07077     15.54621         0.004134     -0.016992      0.021340
      3.58584      6.22140      5.08665        -0.004548     -0.016398      0.009304
      3.50083      6.04533     12.05526        -0.006279     -0.043770      0.007032
      3.58347      6.20981     18.95321         0.001943      0.001383      0.000995
      7.17328      0.01719      1.65730        -0.000229     -0.000461      0.004279
      7.11557      0.01891      8.55651        -0.013006      0.010517     -0.045584
      7.15670      0.00188     15.52377         0.015583      0.005761     -0.003870
      2.39594      0.01985      5.08359         0.002629      0.001772      0.007076
      2.62470     -0.02284     12.03963         0.045043      0.027954      0.003793
      2.39962      0.00801     18.95445        -0.001025     -0.001745      0.003941
     -3.56950      6.21544      1.64521        -0.000215     -0.000230      0.005030
     -3.44971      6.20222      8.50220        -0.053618     -0.003663     -0.030650
      5.96629      6.20630     15.51204        -0.009393      0.015084     -0.012905
     -1.18137      2.07165      5.10039        -0.002914      0.001954      0.006796
      8.10289      2.26673     12.06097        -0.102752      0.038786      0.006438
     -1.19110      2.08182     18.96197         0.000054     -0.000369      0.008231
      0.03276      5.51533      6.81744         0.006303     -0.019142      0.018104
      0.01599      5.48339     13.83421         0.006257     -0.017209     -0.000769
      0.01831      5.52208     20.68352        -0.000345     -0.001121      0.007146
      4.75880      2.85007      6.79271        -0.024024      0.009150     -0.000211
      4.74654      2.77404     13.77475        -0.010152     -0.003013      0.015915
      4.77451      2.78184     20.65823        -0.000505      0.001251      0.005620
      4.80118      2.76228      3.37981        -0.000685     -0.002739      0.004818
      4.77442      2.72558     10.25921        -0.026747      0.013104     -0.014292
      4.78767      2.75552     17.24539         0.003231     -0.004980      0.003222
      0.00252      5.56253      3.35538        -0.000209     -0.000897      0.010861
     -0.00022      5.57307     10.28719         0.001335      0.012080     -0.005019
     -0.00963      5.52627     17.23253        -0.002855      0.003157      0.008559
      3.68801      0.27238      1.65558        -0.001613      0.002129      0.019654
      3.63056      0.26047      8.57319         0.056413      0.003670     -0.002228
      3.66243      0.24539     15.48190        -0.017102      0.042641     -0.020916
      1.12019      8.05475      5.13893        -0.002457      0.007019     -0.000354
      1.14267      8.00559     12.06210         0.082629     -0.033039     -0.001653
      1.10911      8.03201     18.95212         0.010515     -0.006377      0.017233
      7.51610      3.06931      1.66971        -0.001766     -0.000269      0.018344
      7.52444      3.05865      8.60132        -0.024446      0.026516     -0.013112
      7.49352      3.05585     15.50231        -0.038201     -0.026255     -0.000609
     -2.68575      5.22567      5.09195        -0.012428     -0.008183      0.000426
     -2.74554      5.25914     12.03234        -0.004217      0.070864      0.016865
     -2.71601      5.22529     18.94430        -0.001348      0.011733      0.015452
      3.16918      4.98530      1.66921         0.001764     -0.000811      0.020275
      3.16514      4.99653      8.57667        -0.030112     -0.044770      0.018492
      3.15547      4.96201     15.50098         0.037923     -0.022517     -0.019473
      1.63065      3.32085      5.13255         0.007795     -0.014470      0.016464
      1.57820      3.21557     12.05578        -0.042876     -0.123989      0.017072
      1.62506      3.31632     18.94810        -0.010761     -0.005522      0.021107
     -4.76480      8.25094      6.33767        -0.015003     -0.017396      0.029894
      0.14640      0.32234     13.04074         0.069186      0.226830     -0.083470
      0.00811      0.00913     20.14774         0.000164     -0.002119      0.008508
      0.01292      0.00824      2.88479        -0.002492     -0.003626      0.009159
      0.26284      0.60200     11.43080        -0.053499      0.048364     -0.073933
      4.77216      8.27090     16.69335         0.001822      0.003428      0.006124
      4.37560      7.34711      9.61364         0.082143      0.258165      0.055160
 -----------------------------------------------------------------------------------
    total drift:                                0.000280      0.000744     -0.001332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.27158550 eV

  energy  without entropy=     -941.27158550  energy(sigma->0) =     -941.27158550
 
 d Force = 0.1464487E-01[ 0.133E-01, 0.160E-01]  d Energy = 0.1465585E-01-0.110E-04
 d Force = 0.7428815E+00[ 0.731E+00, 0.755E+00]  d Ewald  = 0.7428681E+00 0.134E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.48769     -4.19737     -0.42178
     -4.19737    -51.34045     -0.70926
     -0.42178     -0.70926    -50.40850
  FORCES: max atom, RMS     0.276476    0.059100
  FORCE total and by dimension    0.681577    0.258165
  Stress total and by dimension   86.974206   51.340454
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.224E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2395
 eigenvalue spectrum of G is  0.0768  4.4022


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61450.44 KBytes
  max/ min on nodes  :       5754.72       4783.67

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   11.78: real time   11.84


----------------------------------------- Iteration   22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1392386E-01  (-0.3288839E+00)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8795667 magnetization 

 Broyden mixing:
  rms(total) = 0.45676E-01    rms(broyden)= 0.45492E-01
  rms(prec ) = 0.46548E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.07053835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76085644
  PAW double counting   =    101764.08353220  -101760.47918919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.18803372
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.28550912 eV

  energy without entropy =     -941.28550912  energy(sigma->0) =     -941.28550912


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7896004E-02  (-0.9302179E-02)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8801905 magnetization 

 Broyden mixing:
  rms(total) = 0.20605E-01    rms(broyden)= 0.20550E-01
  rms(prec ) = 0.21545E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9745
  0.9745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17303.93981998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75073589
  PAW double counting   =    101765.81223839  -101762.21211282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.31231011
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29340512 eV

  energy without entropy =     -941.29340512  energy(sigma->0) =     -941.29340512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5045
 total energy-change (2. order) : 0.8144530E-03  (-0.2751135E-03)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8797185 magnetization 

 Broyden mixing:
  rms(total) = 0.12425E-01    rms(broyden)= 0.12418E-01
  rms(prec ) = 0.13025E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5916
  1.0103  2.1729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.02636765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75648648
  PAW double counting   =    101765.64562845  -101762.04579661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.23040486
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29259067 eV

  energy without entropy =     -941.29259067  energy(sigma->0) =     -941.29259067


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.1310546E-03  (-0.2277023E-03)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8789288 magnetization 

 Broyden mixing:
  rms(total) = 0.44091E-02    rms(broyden)= 0.44034E-02
  rms(prec ) = 0.46897E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3551
  2.1186  0.9734  0.9734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.09173476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76069756
  PAW double counting   =    101764.90981164  -101761.30769859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17139897
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29245962 eV

  energy without entropy =     -941.29245962  energy(sigma->0) =     -941.29245962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6123
 total energy-change (2. order) : 0.7220071E-04  (-0.1577673E-04)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8789949 magnetization 

 Broyden mixing:
  rms(total) = 0.16900E-02    rms(broyden)= 0.16892E-02
  rms(prec ) = 0.17863E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3791
  2.3066  1.1230  1.1230  0.9641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.06084527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75832602
  PAW double counting   =    101764.65277439  -101761.04940926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.20109680
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29238742 eV

  energy without entropy =     -941.29238742  energy(sigma->0) =     -941.29238742


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.57

 eigenvalue-minimisations  :  6261
 total energy-change (2. order) :-0.1315013E-05  (-0.5696572E-05)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8790287 magnetization 

 Broyden mixing:
  rms(total) = 0.79678E-03    rms(broyden)= 0.79581E-03
  rms(prec ) = 0.85606E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4582
  2.5383  1.0723  1.0723  1.3039  1.3039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.05386890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75763479
  PAW double counting   =    101764.34811323  -101760.74312558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.20900578
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29238873 eV

  energy without entropy =     -941.29238873  energy(sigma->0) =     -941.29238873


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5588
 total energy-change (2. order) :-0.1094944E-05  (-0.2386754E-05)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8789448 magnetization 

 Broyden mixing:
  rms(total) = 0.62640E-03    rms(broyden)= 0.62614E-03
  rms(prec ) = 0.67307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4455
  2.6708  1.9899  0.9947  0.9947  1.0115  1.0115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.06409908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75829321
  PAW double counting   =    101764.26886509  -101760.66271915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.20059340
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29238983 eV

  energy without entropy =     -941.29238983  energy(sigma->0) =     -941.29238983


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   22(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4723
 total energy-change (2. order) : 0.4246976E-06  (-0.8984585E-06)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8789448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46053697
  -Hartree energ DENC   =    -17304.06139793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75801605
  PAW double counting   =    101764.19301579  -101760.58610713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.20377969
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29238940 eV

  energy without entropy =     -941.29238940  energy(sigma->0) =     -941.29238940


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2452       2 -71.5914       3 -71.6114       4 -71.3248       5 -71.8033
       6 -71.2563       7 -71.2301       8 -71.5760       9 -71.6458      10 -71.3612
      11 -71.7349      12 -71.2587      13 -71.2474      14 -71.4942      15 -71.6245
      16 -71.3103      17 -71.7992      18 -71.2511      19 -71.2994      20 -71.7795
      21 -71.3367      22 -71.2244      23 -71.6424      24 -71.4625      25 -71.3323
      26 -71.7310      27 -71.3327      28 -71.2118      29 -71.6803      30 -71.4794
      31 -71.2843      32 -71.9158      33 -71.3502      34 -71.2217      35 -71.6952
      36 -71.4764      37 -71.4554      38 -71.8107      39 -71.7707      40 -71.5784
      41 -72.0264      42 -71.5231      43 -71.4613      44 -71.7298      45 -71.7838
      46 -71.5745      47 -71.9887      48 -71.5279      49 -71.4662      50 -71.8119
      51 -71.7483      52 -71.5496      53 -72.0921      54 -71.5220      55 -71.4404
      56 -71.8066      57 -71.7293      58 -71.5231      59 -72.1556      60 -71.5020
      61 -71.4285      62 -71.7979      63 -71.7477      64 -71.5363      65 -72.0624
      66 -71.5021      67 -71.4394      68 -71.7289      69 -71.7545      70 -71.5251
      71 -72.1053      72 -71.5028      73 -70.9089      74 -70.9999      75 -71.1874
      76 -71.0453      77 -74.6783      78 -70.9697      79 -44.3273      80 -44.9601
      81 -44.5350      82 -44.4250      83 -45.1377      84 -44.3888      85 -44.3217
      86 -44.5957      87 -44.5756      88 -44.4458      89 -45.0609      90 -44.3856
      91 -44.3126      92 -44.6920      93 -44.5848      94 -44.4429      95 -45.1093
      96 -44.3776      97 -44.8772      98 -44.9743      99 -44.6579     100 -44.6925
     101 -44.9968     102 -44.5669     103 -44.7055     104 -45.1002     105 -44.8230
     106 -44.5762     107 -45.0268     108 -44.7204     109 -86.2784     110 -86.6483
     111 -86.5743     112 -86.3604     113 -86.8740     114 -86.3394     115 -86.2700
     116 -86.6477     117 -86.5913     118 -86.3815     119 -86.8124     120 -86.3390
     121 -86.2783     122 -86.6044     123 -86.5906     124 -86.3639     125 -86.8851
     126 -86.3423     127 -35.7723     128 -38.2740     129 -35.6745     130 -35.6298
     131 -38.1277     132 -35.8853     133 -35.7238
 
 
 
 E-fermi :   2.2897     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2632      2.00000
      2     -36.2556      2.00000
      3     -36.2101      2.00000
      4     -36.2070      2.00000
      5     -36.1460      2.00000
      6     -36.1159      2.00000
      7     -36.0997      2.00000
      8     -36.0632      2.00000
      9     -35.9820      2.00000
     10     -35.9335      2.00000
     11     -35.8401      2.00000
     12     -35.8263      2.00000
     13     -35.8163      2.00000
     14     -35.8088      2.00000
     15     -35.7690      2.00000
     16     -35.7244      2.00000
     17     -35.7103      2.00000
     18     -35.7024      2.00000
     19     -35.6965      2.00000
     20     -35.6861      2.00000
     21     -35.6668      2.00000
     22     -35.5687      2.00000
     23     -35.5647      2.00000
     24     -35.5490      2.00000
     25     -35.5136      2.00000
     26     -35.5099      2.00000
     27     -35.5024      2.00000
     28     -35.4504      2.00000
     29     -35.4454      2.00000
     30     -35.4374      2.00000
     31     -19.3707      2.00000
     32     -18.6365      2.00000
     33     -18.5550      2.00000
     34     -18.5077      2.00000
     35     -18.3551      2.00000
     36     -18.3398      2.00000
     37     -18.3118      2.00000
     38     -18.2727      2.00000
     39     -18.2348      2.00000
     40     -18.2162      2.00000
     41     -18.1047      2.00000
     42     -18.0756      2.00000
     43     -18.0464      2.00000
     44     -18.0357      2.00000
     45     -18.0157      2.00000
     46     -18.0116      2.00000
     47     -17.9698      2.00000
     48     -17.8907      2.00000
     49     -17.8854      2.00000
     50     -17.6648      2.00000
     51     -17.5968      2.00000
     52     -17.5309      2.00000
     53     -17.4944      2.00000
     54     -17.4747      2.00000
     55     -17.4302      2.00000
     56     -17.4019      2.00000
     57     -17.3824      2.00000
     58     -17.3655      2.00000
     59     -17.3589      2.00000
     60     -17.3324      2.00000
     61     -17.2939      2.00000
     62     -17.2856      2.00000
     63     -17.2827      2.00000
     64     -17.2745      2.00000
     65     -17.2629      2.00000
     66     -17.2333      2.00000
     67     -17.2008      2.00000
     68     -17.1904      2.00000
     69     -17.1730      2.00000
     70     -17.1592      2.00000
     71     -17.1580      2.00000
     72     -17.1345      2.00000
     73     -17.1282      2.00000
     74     -17.1221      2.00000
     75     -17.0875      2.00000
     76     -17.0837      2.00000
     77     -17.0725      2.00000
     78     -17.0612      2.00000
     79     -17.0544      2.00000
     80     -17.0484      2.00000
     81     -17.0365      2.00000
     82     -17.0322      2.00000
     83     -17.0265      2.00000
     84     -16.9991      2.00000
     85     -16.9866      2.00000
     86     -16.9733      2.00000
     87     -16.9732      2.00000
     88     -16.9521      2.00000
     89     -16.9491      2.00000
     90     -16.9442      2.00000
     91     -16.9417      2.00000
     92     -16.9222      2.00000
     93     -16.9118      2.00000
     94     -16.9047      2.00000
     95     -16.8810      2.00000
     96     -16.8762      2.00000
     97     -16.8694      2.00000
     98     -16.8592      2.00000
     99     -16.8588      2.00000
    100     -16.8494      2.00000
    101     -16.8339      2.00000
    102     -16.8258      2.00000
    103     -16.8248      2.00000
    104     -16.8062      2.00000
    105     -16.7984      2.00000
    106     -16.7834      2.00000
    107     -16.7709      2.00000
    108     -16.7702      2.00000
    109     -16.7630      2.00000
    110     -16.7565      2.00000
    111     -16.7375      2.00000
    112     -16.7229      2.00000
    113     -16.7051      2.00000
    114     -16.7004      2.00000
    115     -16.6966      2.00000
    116     -16.6878      2.00000
    117     -16.6819      2.00000
    118     -16.6783      2.00000
    119     -16.6659      2.00000
    120     -16.6636      2.00000
    121     -16.6430      2.00000
    122     -16.6369      2.00000
    123     -16.6046      2.00000
    124     -16.6028      2.00000
    125     -16.5901      2.00000
    126     -16.5818      2.00000
    127     -16.5698      2.00000
    128     -16.5677      2.00000
    129     -16.5523      2.00000
    130     -16.5499      2.00000
    131     -16.5445      2.00000
    132     -16.4862      2.00000
    133     -16.4779      2.00000
    134     -16.4555      2.00000
    135     -16.4349      2.00000
    136     -16.4322      2.00000
    137     -16.4087      2.00000
    138     -16.3565      2.00000
    139     -16.3510      2.00000
    140     -15.7244      2.00000
    141     -15.6669      2.00000
    142     -15.6474      2.00000
    143     -15.6188      2.00000
    144     -15.5452      2.00000
    145     -15.4977      2.00000
    146     -15.4612      2.00000
    147     -15.4422      2.00000
    148     -15.4213      2.00000
    149     -15.3943      2.00000
    150     -15.3852      2.00000
    151     -15.3706      2.00000
    152     -15.3544      2.00000
    153     -15.3521      2.00000
    154     -15.3390      2.00000
    155     -15.3156      2.00000
    156     -15.3055      2.00000
    157     -15.2854      2.00000
    158     -15.2504      2.00000
    159     -15.2373      2.00000
    160     -15.2104      2.00000
    161     -15.1989      2.00000
    162     -15.1894      2.00000
    163     -15.1836      2.00000
    164     -15.1766      2.00000
    165     -15.1695      2.00000
    166     -15.1591      2.00000
    167     -15.1482      2.00000
    168     -15.1358      2.00000
    169     -15.1297      2.00000
    170     -15.1010      2.00000
    171     -15.0974      2.00000
    172     -15.0695      2.00000
    173     -15.0646      2.00000
    174     -15.0607      2.00000
    175     -15.0171      2.00000
    176     -14.9909      2.00000
    177     -14.9714      2.00000
    178     -14.9677      2.00000
    179     -14.9565      2.00000
    180     -14.9525      2.00000
    181     -14.9416      2.00000
    182     -14.9362      2.00000
    183     -14.9356      2.00000
    184     -14.9319      2.00000
    185     -14.8959      2.00000
    186     -14.8601      2.00000
    187     -14.8559      2.00000
    188     -14.8441      2.00000
    189     -14.8393      2.00000
    190     -14.8311      2.00000
    191     -14.7680      2.00000
    192     -14.7645      2.00000
    193     -14.7500      2.00000
    194     -14.7432      2.00000
    195     -14.6174      2.00000
    196     -14.5742      2.00000
    197     -14.5377      2.00000
    198     -14.4571      2.00000
    199      -7.3076      2.00000
    200      -5.4929      2.00000
    201      -5.2374      2.00000
    202      -5.1891      2.00000
    203      -5.1669      2.00000
    204      -5.1104      2.00000
    205      -4.9919      2.00000
    206      -4.9708      2.00000
    207      -4.9433      2.00000
    208      -4.9295      2.00000
    209      -4.9214      2.00000
    210      -4.8171      2.00000
    211      -4.7390      2.00000
    212      -4.7325      2.00000
    213      -4.6794      2.00000
    214      -4.6702      2.00000
    215      -4.6493      2.00000
    216      -4.5968      2.00000
    217      -4.5924      2.00000
    218      -3.6444      2.00000
    219      -3.3356      2.00000
    220      -3.3084      2.00000
    221      -3.2487      2.00000
    222      -3.1491      2.00000
    223      -3.0994      2.00000
    224      -3.0793      2.00000
    225      -3.0692      2.00000
    226      -3.0577      2.00000
    227      -3.0322      2.00000
    228      -2.9890      2.00000
    229      -2.9477      2.00000
    230      -2.9294      2.00000
    231      -2.9105      2.00000
    232      -2.8697      2.00000
    233      -2.8484      2.00000
    234      -2.8433      2.00000
    235      -2.8344      2.00000
    236      -2.8202      2.00000
    237      -2.8176      2.00000
    238      -2.8001      2.00000
    239      -2.7898      2.00000
    240      -2.7807      2.00000
    241      -2.7608      2.00000
    242      -2.7536      2.00000
    243      -2.7320      2.00000
    244      -2.7206      2.00000
    245      -2.6848      2.00000
    246      -2.6639      2.00000
    247      -2.6562      2.00000
    248      -2.6347      2.00000
    249      -2.6288      2.00000
    250      -2.6104      2.00000
    251      -2.6082      2.00000
    252      -2.5790      2.00000
    253      -2.5640      2.00000
    254      -2.5366      2.00000
    255      -2.5326      2.00000
    256      -2.5224      2.00000
    257      -2.4736      2.00000
    258      -2.4638      2.00000
    259      -2.4538      2.00000
    260      -2.4422      2.00000
    261      -2.3702      2.00000
    262      -2.3566      2.00000
    263      -2.3523      2.00000
    264      -2.3497      2.00000
    265      -2.3365      2.00000
    266      -2.3047      2.00000
    267      -2.2953      2.00000
    268      -2.2846      2.00000
    269      -2.2232      2.00000
    270      -2.2024      2.00000
    271      -2.1991      2.00000
    272      -2.1857      2.00000
    273      -2.1717      2.00000
    274      -2.1550      2.00000
    275      -2.1164      2.00000
    276      -1.9864      2.00000
    277      -1.8605      2.00000
    278      -1.6635      2.00000
    279      -1.3453      2.00000
    280      -1.2648      2.00000
    281      -1.0799      2.00000
    282      -1.0591      2.00000
    283      -1.0358      2.00000
    284      -1.0086      2.00000
    285      -0.9172      2.00000
    286      -0.8982      2.00000
    287      -0.8804      2.00000
    288      -0.8559      2.00000
    289      -0.8406      2.00000
    290      -0.8167      2.00000
    291      -0.7556      2.00000
    292      -0.7414      2.00000
    293      -0.7288      2.00000
    294      -0.7031      2.00000
    295      -0.6753      2.00000
    296      -0.6640      2.00000
    297      -0.6450      2.00000
    298      -0.6250      2.00000
    299      -0.5989      2.00000
    300      -0.5894      2.00000
    301      -0.5884      2.00000
    302      -0.5720      2.00000
    303      -0.5317      2.00000
    304      -0.5251      2.00000
    305      -0.5189      2.00000
    306      -0.5008      2.00000
    307      -0.4467      2.00000
    308      -0.4385      2.00000
    309      -0.4209      2.00000
    310      -0.4096      2.00000
    311      -0.4001      2.00000
    312      -0.3986      2.00000
    313      -0.3920      2.00000
    314      -0.3784      2.00000
    315      -0.3624      2.00000
    316      -0.3358      2.00000
    317      -0.3075      2.00000
    318      -0.2954      2.00000
    319      -0.2831      2.00000
    320      -0.2733      2.00000
    321      -0.2497      2.00000
    322      -0.2376      2.00000
    323      -0.2358      2.00000
    324      -0.2302      2.00000
    325      -0.1792      2.00000
    326      -0.1752      2.00000
    327      -0.1332      2.00000
    328      -0.1240      2.00000
    329      -0.1127      2.00000
    330      -0.0985      2.00000
    331      -0.0918      2.00000
    332      -0.0818      2.00000
    333      -0.0611      2.00000
    334      -0.0549      2.00000
    335      -0.0352      2.00000
    336       0.0025      2.00000
    337       0.0085      2.00000
    338       0.0311      2.00000
    339       0.0848      2.00000
    340       0.1064      2.00000
    341       0.1238      2.00000
    342       0.1259      2.00000
    343       0.1418      2.00000
    344       0.1567      2.00000
    345       0.1880      2.00000
    346       0.2128      2.00000
    347       0.2227      2.00000
    348       0.2414      2.00000
    349       0.2626      2.00000
    350       0.2661      2.00000
    351       0.2859      2.00000
    352       0.2893      2.00000
    353       0.2989      2.00000
    354       0.3124      2.00000
    355       0.3670      2.00000
    356       0.3694      2.00000
    357       0.4008      2.00000
    358       0.4127      2.00000
    359       0.4271      2.00000
    360       0.4294      2.00000
    361       0.4452      2.00000
    362       0.4493      2.00000
    363       0.5240      2.00000
    364       0.5264      2.00000
    365       0.5648      2.00000
    366       0.6437      2.00000
    367       0.6468      2.00000
    368       0.7738      2.00000
    369       0.8067      2.00000
    370       0.8867      2.00000
    371       0.8980      2.00000
    372       0.9077      2.00000
    373       0.9645      2.00000
    374       1.0027      2.00000
    375       1.0170      2.00000
    376       1.0268      2.00000
    377       1.0478      2.00000
    378       1.0604      2.00000
    379       1.0792      2.00000
    380       1.0944      2.00000
    381       1.1197      2.00000
    382       1.1331      2.00000
    383       1.1349      2.00000
    384       1.1551      2.00000
    385       1.1757      2.00000
    386       1.1917      2.00000
    387       1.2024      2.00000
    388       1.2197      2.00000
    389       1.2424      2.00000
    390       1.2531      2.00000
    391       1.2574      2.00000
    392       1.2712      2.00000
    393       1.2832      2.00000
    394       1.3075      2.00000
    395       1.3273      2.00000
    396       1.3462      2.00000
    397       1.3653      2.00000
    398       1.4048      2.00000
    399       1.4344      2.00000
    400       1.4427      2.00000
    401       1.4462      2.00000
    402       1.4572      2.00000
    403       1.4678      2.00000
    404       1.4756      2.00000
    405       1.4823      2.00000
    406       1.4974      2.00000
    407       1.5074      2.00000
    408       1.5600      2.00000
    409       1.5644      2.00000
    410       1.5744      2.00000
    411       1.5810      2.00000
    412       1.5846      2.00000
    413       1.5979      2.00000
    414       1.6000      2.00000
    415       1.6471      2.00000
    416       1.6541      2.00000
    417       1.6717      2.00000
    418       1.6990      2.00000
    419       1.7270      2.00000
    420       1.7379      2.00000
    421       1.7503      2.00000
    422       1.7776      2.00000
    423       1.7898      2.00000
    424       1.8178      2.00000
    425       1.8238      2.00000
    426       1.8795      2.00000
    427       1.9062      2.00000
    428       1.9098      2.00000
    429       1.9197      2.00000
    430       1.9852      2.00000
    431       1.9884      2.00000
    432       2.0023      2.00000
    433       6.7399      0.00000
    434       7.5286      0.00000
    435       7.7046      0.00000
    436       8.0796      0.00000
    437       8.1434      0.00000
    438       8.1583      0.00000
    439       8.1756      0.00000
    440       8.3550      0.00000
    441       8.4343      0.00000
    442       8.4964      0.00000
    443       8.5308      0.00000
    444       8.5595      0.00000
    445       8.5623      0.00000
    446       8.5768      0.00000
    447       8.5829      0.00000
    448       8.6230      0.00000
    449       8.6448      0.00000
    450       8.6768      0.00000
    451       8.7027      0.00000
    452       8.7306      0.00000
    453       8.7532      0.00000
    454       8.7625      0.00000
    455       8.8342      0.00000
    456       8.8473      0.00000
    457       8.8841      0.00000
    458       8.9111      0.00000
    459       8.9228      0.00000
    460       8.9316      0.00000
    461       8.9361      0.00000
    462       8.9470      0.00000
    463       8.9703      0.00000
    464       8.9808      0.00000
    465       8.9914      0.00000
    466       9.0091      0.00000
    467       9.0263      0.00000
    468       9.0486      0.00000
    469       9.0719      0.00000
    470       9.1311      0.00000
    471       9.1498      0.00000
    472       9.1569      0.00000
    473       9.1930      0.00000
    474       9.2067      0.00000
    475       9.2209      0.00000
    476       9.2323      0.00000
    477       9.2568      0.00000
    478       9.2641      0.00000
    479       9.2856      0.00000
    480       9.2891      0.00000
    481       9.3009      0.00000
    482       9.3127      0.00000
    483       9.3151      0.00000
    484       9.3365      0.00000
    485       9.3586      0.00000
    486       9.3816      0.00000
    487       9.4073      0.00000
    488       9.4390      0.00000
    489       9.4434      0.00000
    490       9.4558      0.00000
    491       9.4639      0.00000
    492       9.4800      0.00000
    493       9.4838      0.00000
    494       9.4996      0.00000
    495       9.5079      0.00000
    496       9.5208      0.00000
    497       9.5257      0.00000
    498       9.5421      0.00000
    499       9.5808      0.00000
    500       9.5925      0.00000
    501       9.6033      0.00000
    502       9.6208      0.00000
    503       9.6312      0.00000
    504       9.6406      0.00000
    505       9.6525      0.00000
    506       9.6698      0.00000
    507       9.6818      0.00000
    508       9.6961      0.00000
    509       9.7070      0.00000
    510       9.7295      0.00000
    511       9.7444      0.00000
    512       9.7564      0.00000
    513       9.7654      0.00000
    514       9.7737      0.00000
    515       9.7900      0.00000
    516       9.8152      0.00000
    517       9.8188      0.00000
    518       9.8334      0.00000
    519       9.8470      0.00000
    520       9.8516      0.00000
    521       9.8873      0.00000
    522       9.8903      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2632      2.00000
      2     -36.2556      2.00000
      3     -36.2102      2.00000
      4     -36.2070      2.00000
      5     -36.1460      2.00000
      6     -36.1159      2.00000
      7     -36.0997      2.00000
      8     -36.0632      2.00000
      9     -35.9820      2.00000
     10     -35.9335      2.00000
     11     -35.8401      2.00000
     12     -35.8263      2.00000
     13     -35.8163      2.00000
     14     -35.8088      2.00000
     15     -35.7690      2.00000
     16     -35.7244      2.00000
     17     -35.7103      2.00000
     18     -35.7024      2.00000
     19     -35.6965      2.00000
     20     -35.6861      2.00000
     21     -35.6668      2.00000
     22     -35.5687      2.00000
     23     -35.5647      2.00000
     24     -35.5490      2.00000
     25     -35.5136      2.00000
     26     -35.5099      2.00000
     27     -35.5024      2.00000
     28     -35.4504      2.00000
     29     -35.4454      2.00000
     30     -35.4374      2.00000
     31     -19.3775      2.00000
     32     -18.6621      2.00000
     33     -18.5189      2.00000
     34     -18.4784      2.00000
     35     -18.3888      2.00000
     36     -18.3340      2.00000
     37     -18.3168      2.00000
     38     -18.2685      2.00000
     39     -18.2306      2.00000
     40     -18.1908      2.00000
     41     -18.1182      2.00000
     42     -18.0967      2.00000
     43     -18.0570      2.00000
     44     -18.0385      2.00000
     45     -18.0117      2.00000
     46     -17.9993      2.00000
     47     -17.9750      2.00000
     48     -17.9106      2.00000
     49     -17.8584      2.00000
     50     -17.6370      2.00000
     51     -17.5999      2.00000
     52     -17.5487      2.00000
     53     -17.4720      2.00000
     54     -17.4597      2.00000
     55     -17.4438      2.00000
     56     -17.4183      2.00000
     57     -17.3904      2.00000
     58     -17.3575      2.00000
     59     -17.3455      2.00000
     60     -17.3174      2.00000
     61     -17.3037      2.00000
     62     -17.2952      2.00000
     63     -17.2846      2.00000
     64     -17.2584      2.00000
     65     -17.2393      2.00000
     66     -17.2167      2.00000
     67     -17.2086      2.00000
     68     -17.1957      2.00000
     69     -17.1820      2.00000
     70     -17.1703      2.00000
     71     -17.1654      2.00000
     72     -17.1464      2.00000
     73     -17.1210      2.00000
     74     -17.1177      2.00000
     75     -17.1010      2.00000
     76     -17.0949      2.00000
     77     -17.0779      2.00000
     78     -17.0680      2.00000
     79     -17.0584      2.00000
     80     -17.0521      2.00000
     81     -17.0373      2.00000
     82     -17.0295      2.00000
     83     -17.0197      2.00000
     84     -17.0156      2.00000
     85     -16.9916      2.00000
     86     -16.9761      2.00000
     87     -16.9746      2.00000
     88     -16.9610      2.00000
     89     -16.9515      2.00000
     90     -16.9403      2.00000
     91     -16.9362      2.00000
     92     -16.9289      2.00000
     93     -16.9143      2.00000
     94     -16.8940      2.00000
     95     -16.8895      2.00000
     96     -16.8825      2.00000
     97     -16.8723      2.00000
     98     -16.8612      2.00000
     99     -16.8556      2.00000
    100     -16.8434      2.00000
    101     -16.8285      2.00000
    102     -16.8182      2.00000
    103     -16.8144      2.00000
    104     -16.8026      2.00000
    105     -16.7917      2.00000
    106     -16.7796      2.00000
    107     -16.7737      2.00000
    108     -16.7686      2.00000
    109     -16.7545      2.00000
    110     -16.7487      2.00000
    111     -16.7402      2.00000
    112     -16.7251      2.00000
    113     -16.7216      2.00000
    114     -16.7107      2.00000
    115     -16.7070      2.00000
    116     -16.7027      2.00000
    117     -16.6908      2.00000
    118     -16.6803      2.00000
    119     -16.6654      2.00000
    120     -16.6428      2.00000
    121     -16.6344      2.00000
    122     -16.6236      2.00000
    123     -16.6074      2.00000
    124     -16.5933      2.00000
    125     -16.5917      2.00000
    126     -16.5856      2.00000
    127     -16.5788      2.00000
    128     -16.5642      2.00000
    129     -16.5522      2.00000
    130     -16.5519      2.00000
    131     -16.5382      2.00000
    132     -16.5036      2.00000
    133     -16.4773      2.00000
    134     -16.4519      2.00000
    135     -16.4404      2.00000
    136     -16.4134      2.00000
    137     -16.4009      2.00000
    138     -16.3722      2.00000
    139     -16.3490      2.00000
    140     -15.7293      2.00000
    141     -15.6699      2.00000
    142     -15.6289      2.00000
    143     -15.6036      2.00000
    144     -15.5361      2.00000
    145     -15.4913      2.00000
    146     -15.4812      2.00000
    147     -15.4512      2.00000
    148     -15.4354      2.00000
    149     -15.4052      2.00000
    150     -15.3755      2.00000
    151     -15.3699      2.00000
    152     -15.3575      2.00000
    153     -15.3433      2.00000
    154     -15.3277      2.00000
    155     -15.3220      2.00000
    156     -15.3020      2.00000
    157     -15.2848      2.00000
    158     -15.2482      2.00000
    159     -15.2308      2.00000
    160     -15.2246      2.00000
    161     -15.2121      2.00000
    162     -15.1978      2.00000
    163     -15.1907      2.00000
    164     -15.1832      2.00000
    165     -15.1774      2.00000
    166     -15.1674      2.00000
    167     -15.1497      2.00000
    168     -15.1428      2.00000
    169     -15.1236      2.00000
    170     -15.0978      2.00000
    171     -15.0819      2.00000
    172     -15.0758      2.00000
    173     -15.0591      2.00000
    174     -15.0468      2.00000
    175     -15.0355      2.00000
    176     -15.0176      2.00000
    177     -15.0078      2.00000
    178     -14.9867      2.00000
    179     -14.9765      2.00000
    180     -14.9576      2.00000
    181     -14.9318      2.00000
    182     -14.9194      2.00000
    183     -14.9160      2.00000
    184     -14.8990      2.00000
    185     -14.8887      2.00000
    186     -14.8698      2.00000
    187     -14.8583      2.00000
    188     -14.8468      2.00000
    189     -14.8286      2.00000
    190     -14.8004      2.00000
    191     -14.7771      2.00000
    192     -14.7633      2.00000
    193     -14.7419      2.00000
    194     -14.7301      2.00000
    195     -14.5968      2.00000
    196     -14.5707      2.00000
    197     -14.5257      2.00000
    198     -14.4604      2.00000
    199      -7.3082      2.00000
    200      -5.4082      2.00000
    201      -5.2904      2.00000
    202      -5.2101      2.00000
    203      -5.1007      2.00000
    204      -5.0694      2.00000
    205      -5.0025      2.00000
    206      -4.9830      2.00000
    207      -4.9662      2.00000
    208      -4.9349      2.00000
    209      -4.8844      2.00000
    210      -4.8047      2.00000
    211      -4.7947      2.00000
    212      -4.7506      2.00000
    213      -4.7039      2.00000
    214      -4.6803      2.00000
    215      -4.6616      2.00000
    216      -4.6080      2.00000
    217      -4.5406      2.00000
    218      -3.7702      2.00000
    219      -3.4224      2.00000
    220      -3.3923      2.00000
    221      -3.2778      2.00000
    222      -3.2079      2.00000
    223      -3.1345      2.00000
    224      -3.1124      2.00000
    225      -3.0943      2.00000
    226      -3.0700      2.00000
    227      -3.0563      2.00000
    228      -3.0134      2.00000
    229      -2.9898      2.00000
    230      -2.9651      2.00000
    231      -2.9592      2.00000
    232      -2.9306      2.00000
    233      -2.9220      2.00000
    234      -2.8987      2.00000
    235      -2.8594      2.00000
    236      -2.8009      2.00000
    237      -2.7910      2.00000
    238      -2.7759      2.00000
    239      -2.7647      2.00000
    240      -2.7540      2.00000
    241      -2.7383      2.00000
    242      -2.7328      2.00000
    243      -2.7176      2.00000
    244      -2.6984      2.00000
    245      -2.6848      2.00000
    246      -2.6699      2.00000
    247      -2.6487      2.00000
    248      -2.6380      2.00000
    249      -2.6287      2.00000
    250      -2.5927      2.00000
    251      -2.5907      2.00000
    252      -2.5757      2.00000
    253      -2.5577      2.00000
    254      -2.5406      2.00000
    255      -2.5164      2.00000
    256      -2.4947      2.00000
    257      -2.4856      2.00000
    258      -2.4566      2.00000
    259      -2.4466      2.00000
    260      -2.4025      2.00000
    261      -2.3826      2.00000
    262      -2.3725      2.00000
    263      -2.3458      2.00000
    264      -2.3336      2.00000
    265      -2.2824      2.00000
    266      -2.2708      2.00000
    267      -2.2340      2.00000
    268      -2.2253      2.00000
    269      -2.1990      2.00000
    270      -2.1764      2.00000
    271      -2.1492      2.00000
    272      -2.1226      2.00000
    273      -2.0953      2.00000
    274      -2.0938      2.00000
    275      -2.0567      2.00000
    276      -1.9782      2.00000
    277      -1.8579      2.00000
    278      -1.6587      2.00000
    279      -1.2045      2.00000
    280      -1.1557      2.00000
    281      -1.0706      2.00000
    282      -1.0529      2.00000
    283      -0.9748      2.00000
    284      -0.9652      2.00000
    285      -0.9427      2.00000
    286      -0.8629      2.00000
    287      -0.8403      2.00000
    288      -0.8201      2.00000
    289      -0.7959      2.00000
    290      -0.7759      2.00000
    291      -0.7473      2.00000
    292      -0.7339      2.00000
    293      -0.7210      2.00000
    294      -0.7044      2.00000
    295      -0.6914      2.00000
    296      -0.6695      2.00000
    297      -0.6581      2.00000
    298      -0.6400      2.00000
    299      -0.6131      2.00000
    300      -0.6036      2.00000
    301      -0.5968      2.00000
    302      -0.5638      2.00000
    303      -0.5499      2.00000
    304      -0.5410      2.00000
    305      -0.4951      2.00000
    306      -0.4910      2.00000
    307      -0.4687      2.00000
    308      -0.4530      2.00000
    309      -0.4384      2.00000
    310      -0.4209      2.00000
    311      -0.3924      2.00000
    312      -0.3714      2.00000
    313      -0.3645      2.00000
    314      -0.3538      2.00000
    315      -0.3399      2.00000
    316      -0.3327      2.00000
    317      -0.3055      2.00000
    318      -0.3004      2.00000
    319      -0.2901      2.00000
    320      -0.2843      2.00000
    321      -0.2619      2.00000
    322      -0.2356      2.00000
    323      -0.2261      2.00000
    324      -0.2233      2.00000
    325      -0.2072      2.00000
    326      -0.1905      2.00000
    327      -0.1783      2.00000
    328      -0.1482      2.00000
    329      -0.1437      2.00000
    330      -0.1255      2.00000
    331      -0.1170      2.00000
    332      -0.1081      2.00000
    333      -0.0665      2.00000
    334      -0.0608      2.00000
    335      -0.0466      2.00000
    336      -0.0034      2.00000
    337       0.0125      2.00000
    338       0.0165      2.00000
    339       0.0424      2.00000
    340       0.0509      2.00000
    341       0.0646      2.00000
    342       0.0890      2.00000
    343       0.0980      2.00000
    344       0.1306      2.00000
    345       0.1601      2.00000
    346       0.1713      2.00000
    347       0.2016      2.00000
    348       0.2198      2.00000
    349       0.2300      2.00000
    350       0.2469      2.00000
    351       0.2541      2.00000
    352       0.2826      2.00000
    353       0.2999      2.00000
    354       0.3337      2.00000
    355       0.3448      2.00000
    356       0.3745      2.00000
    357       0.4098      2.00000
    358       0.4266      2.00000
    359       0.4571      2.00000
    360       0.4719      2.00000
    361       0.4886      2.00000
    362       0.5294      2.00000
    363       0.5530      2.00000
    364       0.5640      2.00000
    365       0.6448      2.00000
    366       0.6765      2.00000
    367       0.6964      2.00000
    368       0.7169      2.00000
    369       0.7448      2.00000
    370       0.8070      2.00000
    371       0.8641      2.00000
    372       0.9117      2.00000
    373       0.9527      2.00000
    374       0.9792      2.00000
    375       1.0072      2.00000
    376       1.0365      2.00000
    377       1.0710      2.00000
    378       1.0840      2.00000
    379       1.1032      2.00000
    380       1.1133      2.00000
    381       1.1330      2.00000
    382       1.1623      2.00000
    383       1.1821      2.00000
    384       1.1907      2.00000
    385       1.2171      2.00000
    386       1.2253      2.00000
    387       1.2377      2.00000
    388       1.2503      2.00000
    389       1.2578      2.00000
    390       1.2639      2.00000
    391       1.2952      2.00000
    392       1.3026      2.00000
    393       1.3139      2.00000
    394       1.3163      2.00000
    395       1.3370      2.00000
    396       1.3588      2.00000
    397       1.3693      2.00000
    398       1.3932      2.00000
    399       1.3958      2.00000
    400       1.4148      2.00000
    401       1.4377      2.00000
    402       1.4436      2.00000
    403       1.4667      2.00000
    404       1.4723      2.00000
    405       1.4751      2.00000
    406       1.4952      2.00000
    407       1.5084      2.00000
    408       1.5208      2.00000
    409       1.5357      2.00000
    410       1.5402      2.00000
    411       1.5556      2.00000
    412       1.5740      2.00000
    413       1.5898      2.00000
    414       1.6025      2.00000
    415       1.6170      2.00000
    416       1.6223      2.00000
    417       1.6477      2.00000
    418       1.6729      2.00000
    419       1.6912      2.00000
    420       1.7049      2.00000
    421       1.7141      2.00000
    422       1.7382      2.00000
    423       1.7639      2.00000
    424       1.7782      2.00000
    425       1.7937      2.00000
    426       1.8073      2.00000
    427       1.8330      2.00000
    428       1.8766      2.00000
    429       1.9292      2.00000
    430       1.9627      2.00000
    431       1.9914      2.00000
    432       2.0385      2.00000
    433       7.1015      0.00000
    434       7.8938      0.00000
    435       7.9680      0.00000
    436       8.0558      0.00000
    437       8.1026      0.00000
    438       8.1772      0.00000
    439       8.2297      0.00000
    440       8.2982      0.00000
    441       8.3853      0.00000
    442       8.4593      0.00000
    443       8.4799      0.00000
    444       8.4925      0.00000
    445       8.5380      0.00000
    446       8.5665      0.00000
    447       8.5980      0.00000
    448       8.6051      0.00000
    449       8.6471      0.00000
    450       8.6845      0.00000
    451       8.7150      0.00000
    452       8.7281      0.00000
    453       8.7535      0.00000
    454       8.7958      0.00000
    455       8.8191      0.00000
    456       8.8298      0.00000
    457       8.8619      0.00000
    458       8.8775      0.00000
    459       8.8978      0.00000
    460       8.9110      0.00000
    461       8.9528      0.00000
    462       8.9728      0.00000
    463       9.0075      0.00000
    464       9.0141      0.00000
    465       9.0241      0.00000
    466       9.0289      0.00000
    467       9.0883      0.00000
    468       9.0940      0.00000
    469       9.1187      0.00000
    470       9.1291      0.00000
    471       9.1442      0.00000
    472       9.1645      0.00000
    473       9.1761      0.00000
    474       9.1957      0.00000
    475       9.2078      0.00000
    476       9.2230      0.00000
    477       9.2318      0.00000
    478       9.2549      0.00000
    479       9.2670      0.00000
    480       9.2795      0.00000
    481       9.2950      0.00000
    482       9.3104      0.00000
    483       9.3198      0.00000
    484       9.3348      0.00000
    485       9.3582      0.00000
    486       9.3653      0.00000
    487       9.3772      0.00000
    488       9.3949      0.00000
    489       9.3973      0.00000
    490       9.4101      0.00000
    491       9.4201      0.00000
    492       9.4439      0.00000
    493       9.4578      0.00000
    494       9.4597      0.00000
    495       9.4839      0.00000
    496       9.5138      0.00000
    497       9.5212      0.00000
    498       9.5379      0.00000
    499       9.5478      0.00000
    500       9.5596      0.00000
    501       9.5681      0.00000
    502       9.5873      0.00000
    503       9.6033      0.00000
    504       9.6085      0.00000
    505       9.6149      0.00000
    506       9.6334      0.00000
    507       9.6500      0.00000
    508       9.6643      0.00000
    509       9.6762      0.00000
    510       9.6891      0.00000
    511       9.7090      0.00000
    512       9.7200      0.00000
    513       9.7283      0.00000
    514       9.7476      0.00000
    515       9.7628      0.00000
    516       9.7654      0.00000
    517       9.7953      0.00000
    518       9.8151      0.00000
    519       9.8265      0.00000
    520       9.8304      0.00000
    521       9.8483      0.00000
    522       9.8861      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2632      2.00000
      2     -36.2556      2.00000
      3     -36.2101      2.00000
      4     -36.2070      2.00000
      5     -36.1460      2.00000
      6     -36.1159      2.00000
      7     -36.0997      2.00000
      8     -36.0632      2.00000
      9     -35.9820      2.00000
     10     -35.9335      2.00000
     11     -35.8401      2.00000
     12     -35.8263      2.00000
     13     -35.8163      2.00000
     14     -35.8088      2.00000
     15     -35.7690      2.00000
     16     -35.7244      2.00000
     17     -35.7103      2.00000
     18     -35.7024      2.00000
     19     -35.6965      2.00000
     20     -35.6861      2.00000
     21     -35.6668      2.00000
     22     -35.5687      2.00000
     23     -35.5647      2.00000
     24     -35.5490      2.00000
     25     -35.5136      2.00000
     26     -35.5099      2.00000
     27     -35.5024      2.00000
     28     -35.4504      2.00000
     29     -35.4454      2.00000
     30     -35.4374      2.00000
     31     -19.3768      2.00000
     32     -18.6578      2.00000
     33     -18.5467      2.00000
     34     -18.4569      2.00000
     35     -18.3735      2.00000
     36     -18.3439      2.00000
     37     -18.3355      2.00000
     38     -18.2530      2.00000
     39     -18.2321      2.00000
     40     -18.1917      2.00000
     41     -18.1255      2.00000
     42     -18.0971      2.00000
     43     -18.0502      2.00000
     44     -18.0311      2.00000
     45     -18.0126      2.00000
     46     -17.9947      2.00000
     47     -17.9789      2.00000
     48     -17.9224      2.00000
     49     -17.8534      2.00000
     50     -17.6282      2.00000
     51     -17.6030      2.00000
     52     -17.5421      2.00000
     53     -17.4699      2.00000
     54     -17.4581      2.00000
     55     -17.4409      2.00000
     56     -17.4237      2.00000
     57     -17.3903      2.00000
     58     -17.3649      2.00000
     59     -17.3350      2.00000
     60     -17.3198      2.00000
     61     -17.3056      2.00000
     62     -17.3015      2.00000
     63     -17.2782      2.00000
     64     -17.2589      2.00000
     65     -17.2393      2.00000
     66     -17.2208      2.00000
     67     -17.2118      2.00000
     68     -17.1916      2.00000
     69     -17.1896      2.00000
     70     -17.1782      2.00000
     71     -17.1618      2.00000
     72     -17.1374      2.00000
     73     -17.1187      2.00000
     74     -17.1132      2.00000
     75     -17.1044      2.00000
     76     -17.0912      2.00000
     77     -17.0807      2.00000
     78     -17.0712      2.00000
     79     -17.0623      2.00000
     80     -17.0502      2.00000
     81     -17.0423      2.00000
     82     -17.0242      2.00000
     83     -17.0135      2.00000
     84     -17.0088      2.00000
     85     -16.9930      2.00000
     86     -16.9826      2.00000
     87     -16.9814      2.00000
     88     -16.9707      2.00000
     89     -16.9578      2.00000
     90     -16.9566      2.00000
     91     -16.9394      2.00000
     92     -16.9307      2.00000
     93     -16.9013      2.00000
     94     -16.8910      2.00000
     95     -16.8827      2.00000
     96     -16.8769      2.00000
     97     -16.8699      2.00000
     98     -16.8582      2.00000
     99     -16.8487      2.00000
    100     -16.8405      2.00000
    101     -16.8317      2.00000
    102     -16.8186      2.00000
    103     -16.8070      2.00000
    104     -16.8011      2.00000
    105     -16.7956      2.00000
    106     -16.7841      2.00000
    107     -16.7802      2.00000
    108     -16.7655      2.00000
    109     -16.7575      2.00000
    110     -16.7559      2.00000
    111     -16.7465      2.00000
    112     -16.7366      2.00000
    113     -16.7167      2.00000
    114     -16.7080      2.00000
    115     -16.7065      2.00000
    116     -16.7011      2.00000
    117     -16.6895      2.00000
    118     -16.6745      2.00000
    119     -16.6626      2.00000
    120     -16.6409      2.00000
    121     -16.6341      2.00000
    122     -16.6249      2.00000
    123     -16.6078      2.00000
    124     -16.5954      2.00000
    125     -16.5893      2.00000
    126     -16.5841      2.00000
    127     -16.5787      2.00000
    128     -16.5626      2.00000
    129     -16.5536      2.00000
    130     -16.5503      2.00000
    131     -16.5369      2.00000
    132     -16.4999      2.00000
    133     -16.4786      2.00000
    134     -16.4561      2.00000
    135     -16.4404      2.00000
    136     -16.4099      2.00000
    137     -16.4013      2.00000
    138     -16.3764      2.00000
    139     -16.3463      2.00000
    140     -15.7114      2.00000
    141     -15.6764      2.00000
    142     -15.6172      2.00000
    143     -15.6076      2.00000
    144     -15.5338      2.00000
    145     -15.5011      2.00000
    146     -15.4925      2.00000
    147     -15.4506      2.00000
    148     -15.4251      2.00000
    149     -15.4031      2.00000
    150     -15.3816      2.00000
    151     -15.3718      2.00000
    152     -15.3616      2.00000
    153     -15.3454      2.00000
    154     -15.3389      2.00000
    155     -15.3192      2.00000
    156     -15.2983      2.00000
    157     -15.2837      2.00000
    158     -15.2499      2.00000
    159     -15.2394      2.00000
    160     -15.2206      2.00000
    161     -15.2036      2.00000
    162     -15.1953      2.00000
    163     -15.1869      2.00000
    164     -15.1844      2.00000
    165     -15.1789      2.00000
    166     -15.1638      2.00000
    167     -15.1553      2.00000
    168     -15.1418      2.00000
    169     -15.1154      2.00000
    170     -15.1039      2.00000
    171     -15.0907      2.00000
    172     -15.0781      2.00000
    173     -15.0586      2.00000
    174     -15.0489      2.00000
    175     -15.0340      2.00000
    176     -15.0092      2.00000
    177     -14.9993      2.00000
    178     -14.9898      2.00000
    179     -14.9740      2.00000
    180     -14.9541      2.00000
    181     -14.9355      2.00000
    182     -14.9228      2.00000
    183     -14.9118      2.00000
    184     -14.9004      2.00000
    185     -14.8944      2.00000
    186     -14.8681      2.00000
    187     -14.8588      2.00000
    188     -14.8454      2.00000
    189     -14.8341      2.00000
    190     -14.7955      2.00000
    191     -14.7739      2.00000
    192     -14.7669      2.00000
    193     -14.7429      2.00000
    194     -14.7293      2.00000
    195     -14.5966      2.00000
    196     -14.5722      2.00000
    197     -14.5255      2.00000
    198     -14.4603      2.00000
    199      -7.3079      2.00000
    200      -5.3857      2.00000
    201      -5.2843      2.00000
    202      -5.2473      2.00000
    203      -5.1068      2.00000
    204      -5.0641      2.00000
    205      -5.0083      2.00000
    206      -4.9742      2.00000
    207      -4.9543      2.00000
    208      -4.9414      2.00000
    209      -4.8871      2.00000
    210      -4.8030      2.00000
    211      -4.7944      2.00000
    212      -4.7480      2.00000
    213      -4.6998      2.00000
    214      -4.6782      2.00000
    215      -4.6653      2.00000
    216      -4.6108      2.00000
    217      -4.5410      2.00000
    218      -3.6972      2.00000
    219      -3.5006      2.00000
    220      -3.3754      2.00000
    221      -3.2668      2.00000
    222      -3.2387      2.00000
    223      -3.1339      2.00000
    224      -3.1208      2.00000
    225      -3.0957      2.00000
    226      -3.0598      2.00000
    227      -3.0509      2.00000
    228      -3.0105      2.00000
    229      -2.9911      2.00000
    230      -2.9693      2.00000
    231      -2.9686      2.00000
    232      -2.9608      2.00000
    233      -2.9112      2.00000
    234      -2.8944      2.00000
    235      -2.8803      2.00000
    236      -2.8014      2.00000
    237      -2.7925      2.00000
    238      -2.7845      2.00000
    239      -2.7470      2.00000
    240      -2.7399      2.00000
    241      -2.7293      2.00000
    242      -2.7192      2.00000
    243      -2.7108      2.00000
    244      -2.7019      2.00000
    245      -2.6860      2.00000
    246      -2.6796      2.00000
    247      -2.6614      2.00000
    248      -2.6446      2.00000
    249      -2.6227      2.00000
    250      -2.6106      2.00000
    251      -2.5952      2.00000
    252      -2.5616      2.00000
    253      -2.5509      2.00000
    254      -2.5430      2.00000
    255      -2.5173      2.00000
    256      -2.4979      2.00000
    257      -2.4796      2.00000
    258      -2.4550      2.00000
    259      -2.4445      2.00000
    260      -2.3992      2.00000
    261      -2.3912      2.00000
    262      -2.3774      2.00000
    263      -2.3380      2.00000
    264      -2.3350      2.00000
    265      -2.2950      2.00000
    266      -2.2737      2.00000
    267      -2.2277      2.00000
    268      -2.2193      2.00000
    269      -2.1856      2.00000
    270      -2.1791      2.00000
    271      -2.1487      2.00000
    272      -2.1280      2.00000
    273      -2.0975      2.00000
    274      -2.0673      2.00000
    275      -2.0596      2.00000
    276      -1.9788      2.00000
    277      -1.8469      2.00000
    278      -1.6582      2.00000
    279      -1.2005      2.00000
    280      -1.1539      2.00000
    281      -1.0780      2.00000
    282      -1.0545      2.00000
    283      -0.9902      2.00000
    284      -0.9444      2.00000
    285      -0.9311      2.00000
    286      -0.8920      2.00000
    287      -0.8504      2.00000
    288      -0.8147      2.00000
    289      -0.7953      2.00000
    290      -0.7758      2.00000
    291      -0.7417      2.00000
    292      -0.7293      2.00000
    293      -0.7169      2.00000
    294      -0.7034      2.00000
    295      -0.6822      2.00000
    296      -0.6594      2.00000
    297      -0.6462      2.00000
    298      -0.6380      2.00000
    299      -0.6269      2.00000
    300      -0.6144      2.00000
    301      -0.5850      2.00000
    302      -0.5609      2.00000
    303      -0.5405      2.00000
    304      -0.5347      2.00000
    305      -0.5311      2.00000
    306      -0.4850      2.00000
    307      -0.4716      2.00000
    308      -0.4609      2.00000
    309      -0.4429      2.00000
    310      -0.4293      2.00000
    311      -0.3943      2.00000
    312      -0.3905      2.00000
    313      -0.3669      2.00000
    314      -0.3561      2.00000
    315      -0.3393      2.00000
    316      -0.3190      2.00000
    317      -0.3111      2.00000
    318      -0.2982      2.00000
    319      -0.2878      2.00000
    320      -0.2671      2.00000
    321      -0.2630      2.00000
    322      -0.2333      2.00000
    323      -0.2289      2.00000
    324      -0.2237      2.00000
    325      -0.2065      2.00000
    326      -0.1994      2.00000
    327      -0.1721      2.00000
    328      -0.1550      2.00000
    329      -0.1391      2.00000
    330      -0.1277      2.00000
    331      -0.1128      2.00000
    332      -0.0959      2.00000
    333      -0.0668      2.00000
    334      -0.0529      2.00000
    335      -0.0279      2.00000
    336      -0.0064      2.00000
    337      -0.0031      2.00000
    338       0.0139      2.00000
    339       0.0349      2.00000
    340       0.0544      2.00000
    341       0.0617      2.00000
    342       0.0774      2.00000
    343       0.0987      2.00000
    344       0.1364      2.00000
    345       0.1666      2.00000
    346       0.1743      2.00000
    347       0.1908      2.00000
    348       0.2137      2.00000
    349       0.2280      2.00000
    350       0.2527      2.00000
    351       0.2545      2.00000
    352       0.2818      2.00000
    353       0.3019      2.00000
    354       0.3311      2.00000
    355       0.3422      2.00000
    356       0.3816      2.00000
    357       0.4060      2.00000
    358       0.4230      2.00000
    359       0.4501      2.00000
    360       0.4796      2.00000
    361       0.4867      2.00000
    362       0.5187      2.00000
    363       0.5538      2.00000
    364       0.5635      2.00000
    365       0.6415      2.00000
    366       0.6755      2.00000
    367       0.6940      2.00000
    368       0.7209      2.00000
    369       0.7417      2.00000
    370       0.8082      2.00000
    371       0.8791      2.00000
    372       0.9223      2.00000
    373       0.9535      2.00000
    374       0.9936      2.00000
    375       1.0175      2.00000
    376       1.0534      2.00000
    377       1.0678      2.00000
    378       1.0883      2.00000
    379       1.0929      2.00000
    380       1.1100      2.00000
    381       1.1223      2.00000
    382       1.1548      2.00000
    383       1.1792      2.00000
    384       1.2011      2.00000
    385       1.2092      2.00000
    386       1.2215      2.00000
    387       1.2329      2.00000
    388       1.2493      2.00000
    389       1.2518      2.00000
    390       1.2641      2.00000
    391       1.2812      2.00000
    392       1.2959      2.00000
    393       1.3212      2.00000
    394       1.3311      2.00000
    395       1.3478      2.00000
    396       1.3588      2.00000
    397       1.3788      2.00000
    398       1.3930      2.00000
    399       1.4017      2.00000
    400       1.4175      2.00000
    401       1.4381      2.00000
    402       1.4442      2.00000
    403       1.4486      2.00000
    404       1.4685      2.00000
    405       1.4773      2.00000
    406       1.4945      2.00000
    407       1.5082      2.00000
    408       1.5116      2.00000
    409       1.5210      2.00000
    410       1.5462      2.00000
    411       1.5535      2.00000
    412       1.5736      2.00000
    413       1.6034      2.00000
    414       1.6064      2.00000
    415       1.6190      2.00000
    416       1.6225      2.00000
    417       1.6507      2.00000
    418       1.6715      2.00000
    419       1.6867      2.00000
    420       1.7080      2.00000
    421       1.7179      2.00000
    422       1.7353      2.00000
    423       1.7561      2.00000
    424       1.7826      2.00000
    425       1.8016      2.00000
    426       1.8102      2.00000
    427       1.8308      2.00000
    428       1.8755      2.00000
    429       1.9284      2.00000
    430       1.9626      2.00000
    431       1.9922      2.00000
    432       2.0371      2.00000
    433       7.1014      0.00000
    434       7.8460      0.00000
    435       7.9653      0.00000
    436       8.0645      0.00000
    437       8.1075      0.00000
    438       8.1835      0.00000
    439       8.2424      0.00000
    440       8.2959      0.00000
    441       8.3981      0.00000
    442       8.4480      0.00000
    443       8.4717      0.00000
    444       8.4866      0.00000
    445       8.5289      0.00000
    446       8.5779      0.00000
    447       8.6215      0.00000
    448       8.6242      0.00000
    449       8.6579      0.00000
    450       8.6905      0.00000
    451       8.7255      0.00000
    452       8.7529      0.00000
    453       8.7656      0.00000
    454       8.7828      0.00000
    455       8.8118      0.00000
    456       8.8334      0.00000
    457       8.8716      0.00000
    458       8.8837      0.00000
    459       8.9101      0.00000
    460       8.9250      0.00000
    461       8.9431      0.00000
    462       8.9546      0.00000
    463       8.9970      0.00000
    464       9.0071      0.00000
    465       9.0267      0.00000
    466       9.0311      0.00000
    467       9.0612      0.00000
    468       9.0940      0.00000
    469       9.1115      0.00000
    470       9.1388      0.00000
    471       9.1467      0.00000
    472       9.1596      0.00000
    473       9.1696      0.00000
    474       9.1927      0.00000
    475       9.1983      0.00000
    476       9.2202      0.00000
    477       9.2281      0.00000
    478       9.2368      0.00000
    479       9.2653      0.00000
    480       9.2802      0.00000
    481       9.2934      0.00000
    482       9.2995      0.00000
    483       9.3210      0.00000
    484       9.3421      0.00000
    485       9.3516      0.00000
    486       9.3614      0.00000
    487       9.3690      0.00000
    488       9.3825      0.00000
    489       9.4069      0.00000
    490       9.4227      0.00000
    491       9.4292      0.00000
    492       9.4441      0.00000
    493       9.4579      0.00000
    494       9.4802      0.00000
    495       9.5003      0.00000
    496       9.5164      0.00000
    497       9.5238      0.00000
    498       9.5367      0.00000
    499       9.5416      0.00000
    500       9.5549      0.00000
    501       9.5716      0.00000
    502       9.5811      0.00000
    503       9.5998      0.00000
    504       9.6034      0.00000
    505       9.6172      0.00000
    506       9.6309      0.00000
    507       9.6481      0.00000
    508       9.6655      0.00000
    509       9.6702      0.00000
    510       9.6850      0.00000
    511       9.6953      0.00000
    512       9.7150      0.00000
    513       9.7304      0.00000
    514       9.7387      0.00000
    515       9.7464      0.00000
    516       9.7702      0.00000
    517       9.8127      0.00000
    518       9.8216      0.00000
    519       9.8292      0.00000
    520       9.8482      0.00000
    521       9.8607      0.00000
    522       9.8795      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2632      2.00000
      2     -36.2556      2.00000
      3     -36.2102      2.00000
      4     -36.2070      2.00000
      5     -36.1460      2.00000
      6     -36.1159      2.00000
      7     -36.0997      2.00000
      8     -36.0632      2.00000
      9     -35.9820      2.00000
     10     -35.9335      2.00000
     11     -35.8401      2.00000
     12     -35.8263      2.00000
     13     -35.8163      2.00000
     14     -35.8088      2.00000
     15     -35.7690      2.00000
     16     -35.7244      2.00000
     17     -35.7103      2.00000
     18     -35.7024      2.00000
     19     -35.6965      2.00000
     20     -35.6861      2.00000
     21     -35.6668      2.00000
     22     -35.5687      2.00000
     23     -35.5647      2.00000
     24     -35.5490      2.00000
     25     -35.5136      2.00000
     26     -35.5099      2.00000
     27     -35.5024      2.00000
     28     -35.4504      2.00000
     29     -35.4454      2.00000
     30     -35.4374      2.00000
     31     -19.3756      2.00000
     32     -18.6518      2.00000
     33     -18.5515      2.00000
     34     -18.4605      2.00000
     35     -18.3919      2.00000
     36     -18.3433      2.00000
     37     -18.3008      2.00000
     38     -18.2725      2.00000
     39     -18.2173      2.00000
     40     -18.2062      2.00000
     41     -18.1301      2.00000
     42     -18.0962      2.00000
     43     -18.0389      2.00000
     44     -18.0301      2.00000
     45     -18.0171      2.00000
     46     -18.0044      2.00000
     47     -17.9815      2.00000
     48     -17.9180      2.00000
     49     -17.8541      2.00000
     50     -17.6425      2.00000
     51     -17.5983      2.00000
     52     -17.4876      2.00000
     53     -17.4727      2.00000
     54     -17.4590      2.00000
     55     -17.4486      2.00000
     56     -17.4334      2.00000
     57     -17.3850      2.00000
     58     -17.3752      2.00000
     59     -17.3425      2.00000
     60     -17.3351      2.00000
     61     -17.3162      2.00000
     62     -17.2916      2.00000
     63     -17.2776      2.00000
     64     -17.2478      2.00000
     65     -17.2332      2.00000
     66     -17.2263      2.00000
     67     -17.2109      2.00000
     68     -17.1914      2.00000
     69     -17.1864      2.00000
     70     -17.1680      2.00000
     71     -17.1627      2.00000
     72     -17.1529      2.00000
     73     -17.1363      2.00000
     74     -17.1229      2.00000
     75     -17.1043      2.00000
     76     -17.0899      2.00000
     77     -17.0781      2.00000
     78     -17.0626      2.00000
     79     -17.0605      2.00000
     80     -17.0434      2.00000
     81     -17.0359      2.00000
     82     -17.0223      2.00000
     83     -17.0205      2.00000
     84     -16.9993      2.00000
     85     -16.9830      2.00000
     86     -16.9794      2.00000
     87     -16.9743      2.00000
     88     -16.9711      2.00000
     89     -16.9531      2.00000
     90     -16.9481      2.00000
     91     -16.9365      2.00000
     92     -16.9251      2.00000
     93     -16.9194      2.00000
     94     -16.9147      2.00000
     95     -16.8889      2.00000
     96     -16.8801      2.00000
     97     -16.8698      2.00000
     98     -16.8603      2.00000
     99     -16.8464      2.00000
    100     -16.8390      2.00000
    101     -16.8382      2.00000
    102     -16.8181      2.00000
    103     -16.8150      2.00000
    104     -16.7985      2.00000
    105     -16.7836      2.00000
    106     -16.7822      2.00000
    107     -16.7772      2.00000
    108     -16.7690      2.00000
    109     -16.7556      2.00000
    110     -16.7518      2.00000
    111     -16.7406      2.00000
    112     -16.7372      2.00000
    113     -16.7195      2.00000
    114     -16.7112      2.00000
    115     -16.7065      2.00000
    116     -16.6984      2.00000
    117     -16.6845      2.00000
    118     -16.6757      2.00000
    119     -16.6666      2.00000
    120     -16.6441      2.00000
    121     -16.6320      2.00000
    122     -16.6255      2.00000
    123     -16.6079      2.00000
    124     -16.5972      2.00000
    125     -16.5937      2.00000
    126     -16.5842      2.00000
    127     -16.5771      2.00000
    128     -16.5638      2.00000
    129     -16.5534      2.00000
    130     -16.5509      2.00000
    131     -16.5374      2.00000
    132     -16.5013      2.00000
    133     -16.4780      2.00000
    134     -16.4519      2.00000
    135     -16.4397      2.00000
    136     -16.4106      2.00000
    137     -16.4028      2.00000
    138     -16.3740      2.00000
    139     -16.3479      2.00000
    140     -15.7294      2.00000
    141     -15.6638      2.00000
    142     -15.6287      2.00000
    143     -15.5818      2.00000
    144     -15.5356      2.00000
    145     -15.4938      2.00000
    146     -15.4846      2.00000
    147     -15.4503      2.00000
    148     -15.4467      2.00000
    149     -15.4039      2.00000
    150     -15.3916      2.00000
    151     -15.3770      2.00000
    152     -15.3464      2.00000
    153     -15.3400      2.00000
    154     -15.3218      2.00000
    155     -15.3173      2.00000
    156     -15.3077      2.00000
    157     -15.2878      2.00000
    158     -15.2484      2.00000
    159     -15.2350      2.00000
    160     -15.2194      2.00000
    161     -15.2144      2.00000
    162     -15.2057      2.00000
    163     -15.1912      2.00000
    164     -15.1772      2.00000
    165     -15.1752      2.00000
    166     -15.1667      2.00000
    167     -15.1583      2.00000
    168     -15.1385      2.00000
    169     -15.1101      2.00000
    170     -15.0993      2.00000
    171     -15.0928      2.00000
    172     -15.0788      2.00000
    173     -15.0549      2.00000
    174     -15.0493      2.00000
    175     -15.0416      2.00000
    176     -15.0104      2.00000
    177     -15.0015      2.00000
    178     -14.9876      2.00000
    179     -14.9785      2.00000
    180     -14.9541      2.00000
    181     -14.9348      2.00000
    182     -14.9209      2.00000
    183     -14.9116      2.00000
    184     -14.8965      2.00000
    185     -14.8914      2.00000
    186     -14.8713      2.00000
    187     -14.8581      2.00000
    188     -14.8459      2.00000
    189     -14.8302      2.00000
    190     -14.7997      2.00000
    191     -14.7754      2.00000
    192     -14.7647      2.00000
    193     -14.7425      2.00000
    194     -14.7306      2.00000
    195     -14.5951      2.00000
    196     -14.5787      2.00000
    197     -14.5254      2.00000
    198     -14.4606      2.00000
    199      -7.3080      2.00000
    200      -5.3964      2.00000
    201      -5.3034      2.00000
    202      -5.2057      2.00000
    203      -5.1048      2.00000
    204      -5.0676      2.00000
    205      -4.9941      2.00000
    206      -4.9844      2.00000
    207      -4.9637      2.00000
    208      -4.9385      2.00000
    209      -4.8852      2.00000
    210      -4.8024      2.00000
    211      -4.7912      2.00000
    212      -4.7536      2.00000
    213      -4.7053      2.00000
    214      -4.6806      2.00000
    215      -4.6613      2.00000
    216      -4.6065      2.00000
    217      -4.5410      2.00000
    218      -3.6784      2.00000
    219      -3.5053      2.00000
    220      -3.3735      2.00000
    221      -3.2555      2.00000
    222      -3.2285      2.00000
    223      -3.1333      2.00000
    224      -3.1161      2.00000
    225      -3.0833      2.00000
    226      -3.0634      2.00000
    227      -3.0411      2.00000
    228      -3.0105      2.00000
    229      -2.9849      2.00000
    230      -2.9659      2.00000
    231      -2.9596      2.00000
    232      -2.9439      2.00000
    233      -2.9325      2.00000
    234      -2.8935      2.00000
    235      -2.8627      2.00000
    236      -2.8461      2.00000
    237      -2.8018      2.00000
    238      -2.7865      2.00000
    239      -2.7631      2.00000
    240      -2.7427      2.00000
    241      -2.7361      2.00000
    242      -2.7340      2.00000
    243      -2.7180      2.00000
    244      -2.7154      2.00000
    245      -2.6822      2.00000
    246      -2.6673      2.00000
    247      -2.6550      2.00000
    248      -2.6314      2.00000
    249      -2.6279      2.00000
    250      -2.6046      2.00000
    251      -2.5945      2.00000
    252      -2.5661      2.00000
    253      -2.5517      2.00000
    254      -2.5491      2.00000
    255      -2.5176      2.00000
    256      -2.4989      2.00000
    257      -2.4793      2.00000
    258      -2.4453      2.00000
    259      -2.4266      2.00000
    260      -2.4081      2.00000
    261      -2.3922      2.00000
    262      -2.3823      2.00000
    263      -2.3472      2.00000
    264      -2.3321      2.00000
    265      -2.2893      2.00000
    266      -2.2739      2.00000
    267      -2.2428      2.00000
    268      -2.2255      2.00000
    269      -2.2047      2.00000
    270      -2.1778      2.00000
    271      -2.1472      2.00000
    272      -2.1327      2.00000
    273      -2.1112      2.00000
    274      -2.0901      2.00000
    275      -2.0425      2.00000
    276      -1.9812      2.00000
    277      -1.8619      2.00000
    278      -1.6596      2.00000
    279      -1.2158      2.00000
    280      -1.1361      2.00000
    281      -1.0491      2.00000
    282      -1.0465      2.00000
    283      -0.9921      2.00000
    284      -0.9544      2.00000
    285      -0.9462      2.00000
    286      -0.8695      2.00000
    287      -0.8474      2.00000
    288      -0.8075      2.00000
    289      -0.7907      2.00000
    290      -0.7774      2.00000
    291      -0.7574      2.00000
    292      -0.7302      2.00000
    293      -0.7135      2.00000
    294      -0.7034      2.00000
    295      -0.6975      2.00000
    296      -0.6757      2.00000
    297      -0.6644      2.00000
    298      -0.6270      2.00000
    299      -0.6197      2.00000
    300      -0.6166      2.00000
    301      -0.6032      2.00000
    302      -0.5613      2.00000
    303      -0.5467      2.00000
    304      -0.5348      2.00000
    305      -0.5220      2.00000
    306      -0.4928      2.00000
    307      -0.4576      2.00000
    308      -0.4453      2.00000
    309      -0.4377      2.00000
    310      -0.4219      2.00000
    311      -0.3859      2.00000
    312      -0.3777      2.00000
    313      -0.3629      2.00000
    314      -0.3482      2.00000
    315      -0.3397      2.00000
    316      -0.3141      2.00000
    317      -0.3062      2.00000
    318      -0.3009      2.00000
    319      -0.2859      2.00000
    320      -0.2769      2.00000
    321      -0.2663      2.00000
    322      -0.2353      2.00000
    323      -0.2264      2.00000
    324      -0.2133      2.00000
    325      -0.2035      2.00000
    326      -0.1899      2.00000
    327      -0.1786      2.00000
    328      -0.1548      2.00000
    329      -0.1382      2.00000
    330      -0.1288      2.00000
    331      -0.1142      2.00000
    332      -0.1083      2.00000
    333      -0.0893      2.00000
    334      -0.0600      2.00000
    335      -0.0375      2.00000
    336      -0.0044      2.00000
    337       0.0052      2.00000
    338       0.0181      2.00000
    339       0.0523      2.00000
    340       0.0589      2.00000
    341       0.0685      2.00000
    342       0.0867      2.00000
    343       0.1027      2.00000
    344       0.1336      2.00000
    345       0.1534      2.00000
    346       0.1790      2.00000
    347       0.2109      2.00000
    348       0.2166      2.00000
    349       0.2198      2.00000
    350       0.2464      2.00000
    351       0.2568      2.00000
    352       0.2839      2.00000
    353       0.2992      2.00000
    354       0.3371      2.00000
    355       0.3443      2.00000
    356       0.3812      2.00000
    357       0.4095      2.00000
    358       0.4176      2.00000
    359       0.4472      2.00000
    360       0.4763      2.00000
    361       0.4946      2.00000
    362       0.5264      2.00000
    363       0.5483      2.00000
    364       0.5612      2.00000
    365       0.6440      2.00000
    366       0.6728      2.00000
    367       0.6978      2.00000
    368       0.7191      2.00000
    369       0.7206      2.00000
    370       0.8631      2.00000
    371       0.8849      2.00000
    372       0.9170      2.00000
    373       0.9553      2.00000
    374       0.9993      2.00000
    375       1.0240      2.00000
    376       1.0272      2.00000
    377       1.0674      2.00000
    378       1.0711      2.00000
    379       1.0817      2.00000
    380       1.1144      2.00000
    381       1.1297      2.00000
    382       1.1637      2.00000
    383       1.1847      2.00000
    384       1.2079      2.00000
    385       1.2117      2.00000
    386       1.2165      2.00000
    387       1.2318      2.00000
    388       1.2392      2.00000
    389       1.2546      2.00000
    390       1.2643      2.00000
    391       1.2810      2.00000
    392       1.3005      2.00000
    393       1.3155      2.00000
    394       1.3323      2.00000
    395       1.3556      2.00000
    396       1.3713      2.00000
    397       1.3854      2.00000
    398       1.3999      2.00000
    399       1.4040      2.00000
    400       1.4096      2.00000
    401       1.4214      2.00000
    402       1.4372      2.00000
    403       1.4399      2.00000
    404       1.4570      2.00000
    405       1.4726      2.00000
    406       1.4852      2.00000
    407       1.4951      2.00000
    408       1.5161      2.00000
    409       1.5222      2.00000
    410       1.5487      2.00000
    411       1.5677      2.00000
    412       1.5722      2.00000
    413       1.6002      2.00000
    414       1.6058      2.00000
    415       1.6136      2.00000
    416       1.6187      2.00000
    417       1.6524      2.00000
    418       1.6728      2.00000
    419       1.6890      2.00000
    420       1.7072      2.00000
    421       1.7141      2.00000
    422       1.7348      2.00000
    423       1.7618      2.00000
    424       1.7781      2.00000
    425       1.8003      2.00000
    426       1.8119      2.00000
    427       1.8319      2.00000
    428       1.8769      2.00000
    429       1.9294      2.00000
    430       1.9655      2.00000
    431       1.9906      2.00000
    432       2.0366      2.00000
    433       7.0554      0.00000
    434       7.8962      0.00000
    435       7.9501      0.00000
    436       8.0505      0.00000
    437       8.0974      0.00000
    438       8.1561      0.00000
    439       8.2627      0.00000
    440       8.3301      0.00000
    441       8.3962      0.00000
    442       8.4755      0.00000
    443       8.4928      0.00000
    444       8.5108      0.00000
    445       8.5448      0.00000
    446       8.5664      0.00000
    447       8.5927      0.00000
    448       8.6186      0.00000
    449       8.6487      0.00000
    450       8.6634      0.00000
    451       8.6799      0.00000
    452       8.7264      0.00000
    453       8.7528      0.00000
    454       8.7969      0.00000
    455       8.8253      0.00000
    456       8.8341      0.00000
    457       8.8639      0.00000
    458       8.8781      0.00000
    459       8.9015      0.00000
    460       8.9333      0.00000
    461       8.9584      0.00000
    462       8.9784      0.00000
    463       9.0029      0.00000
    464       9.0063      0.00000
    465       9.0202      0.00000
    466       9.0439      0.00000
    467       9.0675      0.00000
    468       9.0976      0.00000
    469       9.1077      0.00000
    470       9.1227      0.00000
    471       9.1462      0.00000
    472       9.1604      0.00000
    473       9.1719      0.00000
    474       9.1983      0.00000
    475       9.2087      0.00000
    476       9.2257      0.00000
    477       9.2289      0.00000
    478       9.2410      0.00000
    479       9.2518      0.00000
    480       9.2726      0.00000
    481       9.2800      0.00000
    482       9.2937      0.00000
    483       9.3266      0.00000
    484       9.3293      0.00000
    485       9.3486      0.00000
    486       9.3615      0.00000
    487       9.3656      0.00000
    488       9.3855      0.00000
    489       9.4004      0.00000
    490       9.4199      0.00000
    491       9.4267      0.00000
    492       9.4353      0.00000
    493       9.4691      0.00000
    494       9.4756      0.00000
    495       9.4950      0.00000
    496       9.5099      0.00000
    497       9.5242      0.00000
    498       9.5447      0.00000
    499       9.5521      0.00000
    500       9.5644      0.00000
    501       9.5775      0.00000
    502       9.5829      0.00000
    503       9.5983      0.00000
    504       9.6107      0.00000
    505       9.6164      0.00000
    506       9.6308      0.00000
    507       9.6530      0.00000
    508       9.6648      0.00000
    509       9.6866      0.00000
    510       9.7005      0.00000
    511       9.7092      0.00000
    512       9.7208      0.00000
    513       9.7222      0.00000
    514       9.7529      0.00000
    515       9.7639      0.00000
    516       9.7813      0.00000
    517       9.7969      0.00000
    518       9.8201      0.00000
    519       9.8334      0.00000
    520       9.8513      0.00000
    521       9.8574      0.00000
    522       9.8700      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.037  10.232  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16917.32050-16799.45267-15836.15507    43.66380   -13.68476   -43.91024
  Hartree  5575.45891  5623.37985  6105.22440    17.24183     3.11412   -19.15831
  E(xc)   -4053.66056 -4053.12668 -4048.83744     0.18568    -0.21118    -0.09525
  Local   -1934.34009 -2078.72312 -3474.14713   -49.88988    -0.72769    56.83261
  n-local -2183.64536 -2182.82279 -2199.51993     1.48721     0.85242    -0.43511
  augment  1164.23176  1162.72799  1165.71639    -0.92029     0.62022     0.49517
  Kinetic 15136.78015 15112.51628 15073.70156   -16.01983     9.36205     5.88346
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.59222   -51.59765   -50.11374    -4.25148    -0.67481    -0.38767
  in kB     -47.51702   -50.45595   -49.00487    -4.15740    -0.65988    -0.37909
  external pressure =      -48.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.390E+01 0.969E+02   -.113E+03 0.561E+01 -.123E+03   0.178E+02 -.952E+01 0.266E+02   -.363E-04 -.367E-05 0.601E-03
   0.103E+03 -.109E+01 0.108E+03   -.123E+03 0.847E+01 -.134E+03   0.204E+02 -.740E+01 0.264E+02   0.788E-04 -.388E-04 0.247E-03
   0.106E+03 0.177E+01 0.906E+02   -.124E+03 0.813E+01 -.116E+03   0.177E+02 -.989E+01 0.255E+02   -.481E-03 -.109E-03 -.849E-03
   -.898E+02 0.625E+00 -.975E+02   0.106E+03 -.120E+02 0.124E+03   -.162E+02 0.114E+02 -.266E+02   -.122E-03 0.379E-04 -.571E-03
   -.107E+03 -.471E+01 -.104E+03   0.126E+03 -.453E+01 0.131E+03   -.189E+02 0.923E+01 -.275E+02   0.198E-03 -.102E-03 0.220E-03
   -.886E+02 -.204E+01 -.104E+03   0.105E+03 -.855E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.705E-04 -.257E-05 0.630E-03
   -.501E+02 0.791E+02 0.968E+02   0.510E+02 -.990E+02 -.123E+03   -.896E+00 0.199E+02 0.266E+02   0.254E-04 -.299E-04 0.598E-03
   -.597E+02 0.838E+02 0.106E+03   0.638E+02 -.105E+03 -.133E+03   -.415E+01 0.209E+02 0.267E+02   -.146E-03 -.217E-04 0.242E-03
   -.566E+02 0.900E+02 0.863E+02   0.572E+02 -.110E+03 -.111E+03   -.620E+00 0.204E+02 0.251E+02   0.487E-03 -.334E-03 -.820E-03
   0.448E+02 -.734E+02 -.912E+02   -.432E+02 0.929E+02 0.118E+03   -.163E+01 -.195E+02 -.264E+02   0.149E-03 -.226E-03 -.637E-03
   0.659E+02 -.851E+02 -.104E+03   -.683E+02 0.106E+03 0.131E+03   0.236E+01 -.207E+02 -.275E+02   -.219E-03 0.349E-03 0.298E-03
   0.451E+02 -.756E+02 -.104E+03   -.444E+02 0.954E+02 0.132E+03   -.713E+00 -.197E+02 -.274E+02   -.412E-04 0.579E-04 0.635E-03
   -.421E+02 -.822E+02 0.973E+02   0.589E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.268E+02   0.577E-05 0.356E-04 0.609E-03
   -.434E+02 -.853E+02 0.104E+03   0.609E+02 0.955E+02 -.131E+03   -.176E+02 -.103E+02 0.273E+02   -.192E-04 0.474E-03 0.377E-03
   -.465E+02 -.894E+02 0.964E+02   0.637E+02 0.994E+02 -.122E+03   -.171E+02 -.100E+02 0.259E+02   0.919E-04 0.566E-03 -.860E-03
   0.393E+02 0.744E+02 -.105E+03   -.563E+02 -.818E+02 0.133E+03   0.170E+02 0.737E+01 -.275E+02   -.153E-04 0.274E-03 -.581E-03
   0.481E+02 0.855E+02 -.964E+02   -.656E+02 -.952E+02 0.124E+03   0.174E+02 0.961E+01 -.275E+02   -.475E-04 0.125E-03 -.747E-04
   0.413E+02 0.769E+02 -.106E+03   -.586E+02 -.859E+02 0.134E+03   0.173E+02 0.901E+01 -.278E+02   -.229E-04 -.783E-04 0.581E-03
   -.916E+02 -.580E+01 0.987E+02   0.109E+03 -.318E+01 -.126E+03   -.175E+02 0.897E+01 0.272E+02   0.111E-03 0.437E-04 -.809E-03
   -.933E+02 -.597E+01 0.106E+03   0.109E+03 -.428E+01 -.134E+03   -.158E+02 0.103E+02 0.287E+02   -.702E-04 -.901E-04 0.141E-02
   -.930E+02 -.255E+01 0.979E+02   0.110E+03 -.706E+01 -.124E+03   -.172E+02 0.960E+01 0.263E+02   0.140E-03 0.765E-04 -.667E-03
   0.850E+02 -.751E+00 -.105E+03   -.101E+03 0.114E+02 0.132E+03   0.161E+02 -.107E+02 -.273E+02   -.450E-04 0.460E-04 -.371E-03
   0.891E+02 -.902E+01 -.866E+02   -.104E+03 0.204E+02 0.114E+03   0.147E+02 -.114E+02 -.272E+02   -.407E-03 -.847E-04 0.160E-02
   0.851E+02 0.381E+01 -.107E+03   -.102E+03 0.645E+01 0.135E+03   0.164E+02 -.103E+02 -.282E+02   -.102E-03 0.206E-04 -.110E-02
   0.533E+02 -.792E+02 0.983E+02   -.538E+02 0.993E+02 -.125E+03   0.550E+00 -.202E+02 0.271E+02   -.737E-04 0.492E-04 -.835E-03
   0.582E+02 -.748E+02 0.104E+03   -.572E+02 0.940E+02 -.132E+03   -.103E+01 -.191E+02 0.283E+02   -.334E-04 -.842E-04 0.154E-02
   0.505E+02 -.794E+02 0.982E+02   -.506E+02 0.991E+02 -.125E+03   0.868E-01 -.196E+02 0.265E+02   -.171E-03 0.880E-04 -.671E-03
   -.436E+02 0.749E+02 -.105E+03   0.422E+02 -.943E+02 0.132E+03   0.141E+01 0.193E+02 -.272E+02   -.344E-04 -.979E-04 -.361E-03
   -.426E+02 0.811E+02 -.813E+02   0.396E+02 -.100E+03 0.107E+03   0.294E+01 0.190E+02 -.261E+02   0.417E-03 -.213E-03 0.148E-02
   -.462E+02 0.750E+02 -.106E+03   0.452E+02 -.947E+02 0.134E+03   0.941E+00 0.197E+02 -.283E+02   0.138E-03 -.947E-04 -.114E-02
   0.410E+02 0.851E+02 0.983E+02   -.577E+02 -.971E+02 -.125E+03   0.167E+02 0.120E+02 0.268E+02   0.270E-04 -.279E-04 -.865E-03
   0.473E+02 0.810E+02 0.104E+03   -.644E+02 -.916E+02 -.130E+03   0.170E+02 0.105E+02 0.263E+02   0.123E-03 0.136E-02 0.136E-02
   0.451E+02 0.825E+02 0.951E+02   -.622E+02 -.926E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   0.865E-04 -.145E-03 -.700E-03
   -.441E+02 -.752E+02 -.104E+03   0.618E+02 0.842E+02 0.131E+03   -.176E+02 -.897E+01 -.270E+02   0.727E-04 0.400E-04 -.367E-03
   -.510E+02 -.620E+02 -.920E+02   0.683E+02 0.701E+02 0.118E+03   -.173E+02 -.806E+01 -.256E+02   0.203E-03 0.110E-02 0.178E-02
   -.424E+02 -.793E+02 -.104E+03   0.600E+02 0.889E+02 0.132E+03   -.176E+02 -.953E+01 -.280E+02   -.315E-04 -.105E-04 -.109E-02
   -.654E+02 -.237E+02 -.489E+01   0.911E+02 0.427E+02 0.521E+01   -.257E+02 -.191E+02 -.321E+00   -.178E-04 -.280E-04 0.160E-03
   -.717E+02 -.245E+02 0.376E+01   0.974E+02 0.443E+02 -.300E+01   -.258E+02 -.198E+02 -.722E+00   0.678E-04 -.379E-04 0.982E-03
   -.639E+02 -.236E+02 -.513E+01   0.897E+02 0.424E+02 0.573E+01   -.258E+02 -.189E+02 -.598E+00   -.249E-03 -.405E-03 -.129E-02
   0.640E+02 0.248E+02 0.561E+00   -.900E+02 -.437E+02 -.773E+00   0.260E+02 0.189E+02 0.206E+00   -.722E-04 -.170E-03 -.972E-03
   0.720E+02 0.243E+02 0.810E+01   -.966E+02 -.449E+02 -.898E+01   0.247E+02 0.206E+02 0.902E+00   -.114E-03 0.411E-03 0.896E-03
   0.634E+02 0.238E+02 -.158E+01   -.891E+02 -.430E+02 0.164E+01   0.257E+02 0.192E+02 -.596E-01   0.783E-05 0.671E-04 0.484E-04
   0.522E+02 -.414E+02 -.474E+01   -.816E+02 0.541E+02 0.484E+01   0.294E+02 -.128E+02 -.101E+00   0.563E-04 0.139E-04 0.190E-03
   0.557E+02 -.326E+02 0.395E+01   -.855E+02 0.454E+02 -.415E+01   0.297E+02 -.129E+02 0.233E+00   0.180E-03 0.107E-03 0.921E-03
   0.507E+02 -.459E+02 -.330E+01   -.799E+02 0.588E+02 0.396E+01   0.292E+02 -.129E+02 -.661E+00   0.507E-03 -.784E-04 -.124E-02
   -.522E+02 0.481E+02 -.844E+00   0.814E+02 -.608E+02 0.517E+00   -.291E+02 0.127E+02 0.325E+00   0.205E-03 0.210E-04 -.100E-02
   -.552E+02 0.277E+02 0.924E+01   0.858E+02 -.383E+02 -.995E+01   -.307E+02 0.105E+02 0.737E+00   -.984E-04 0.492E-03 0.865E-03
   -.528E+02 0.432E+02 -.195E+01   0.822E+02 -.559E+02 0.190E+01   -.295E+02 0.127E+02 0.410E-01   -.846E-04 0.902E-05 -.288E-05
   0.112E+02 0.661E+02 -.480E+00   -.744E+01 -.979E+02 0.234E+00   -.371E+01 0.318E+02 0.247E+00   -.269E-05 0.407E-04 0.192E-03
   -.366E+01 0.652E+02 0.125E+02   0.858E+01 -.970E+02 -.127E+02   -.487E+01 0.318E+02 0.222E+00   -.340E-03 0.838E-04 0.104E-02
   0.110E+02 0.679E+02 -.295E+01   -.737E+01 -.995E+02 0.320E+01   -.365E+01 0.317E+02 -.260E+00   -.204E-03 0.550E-03 -.124E-02
   -.897E+01 -.697E+02 -.911E+01   0.544E+01 0.102E+03 0.975E+01   0.352E+01 -.320E+02 -.638E+00   0.940E-05 0.154E-03 -.949E-03
   0.166E+00 -.660E+02 0.287E+01   -.612E+01 0.976E+02 -.306E+01   0.598E+01 -.316E+02 0.203E+00   -.949E-04 -.314E-03 0.934E-03
   -.102E+02 -.666E+02 -.415E+01   0.644E+01 0.985E+02 0.452E+01   0.380E+01 -.319E+02 -.363E+00   0.243E-04 -.617E-04 0.385E-04
   -.859E+02 0.127E+02 0.385E+00   0.114E+03 0.214E+01 -.134E+01   -.285E+02 -.148E+02 0.957E+00   0.570E-04 0.463E-04 0.217E-03
   -.842E+02 0.458E+01 0.297E+02   0.112E+03 0.107E+02 -.335E+02   -.281E+02 -.153E+02 0.372E+01   -.257E-04 0.645E-04 0.844E-03
   -.872E+02 0.127E+02 -.777E+00   0.116E+03 0.224E+01 0.800E-01   -.285E+02 -.149E+02 0.703E+00   0.902E-05 0.322E-05 -.113E-02
   0.846E+02 -.154E+02 -.142E+01   -.113E+03 0.667E+00 0.667E+00   0.285E+02 0.148E+02 0.771E+00   0.802E-04 0.476E-04 -.953E-03
   0.646E+02 0.450E+01 -.106E+02   -.907E+02 -.213E+02 0.126E+02   0.261E+02 0.167E+02 -.192E+01   -.285E-03 0.854E-04 0.894E-03
   0.856E+02 -.138E+02 -.746E-02   -.114E+03 -.977E+00 -.424E+00   0.284E+02 0.148E+02 0.440E+00   0.325E-04 0.102E-03 0.591E-05
   0.325E+02 -.802E+02 0.184E+01   -.596E+02 0.975E+02 -.293E+01   0.270E+02 -.172E+02 0.110E+01   -.667E-04 0.215E-04 0.205E-03
   0.383E+02 -.730E+02 0.149E+02   -.657E+02 0.899E+02 -.176E+02   0.274E+02 -.169E+02 0.275E+01   0.128E-03 -.260E-03 0.898E-03
   0.329E+02 -.829E+02 0.190E+01   -.601E+02 0.100E+03 -.293E+01   0.271E+02 -.174E+02 0.104E+01   -.140E-03 0.105E-03 -.121E-02
   -.336E+02 0.844E+02 -.812E+00   0.608E+02 -.102E+03 0.321E-01   -.272E+02 0.175E+02 0.797E+00   -.720E-04 -.371E-05 -.945E-03
   -.468E+02 0.585E+02 -.193E+01   0.746E+02 -.725E+02 0.337E+01   -.278E+02 0.141E+02 -.145E+01   0.138E-03 -.275E-03 0.800E-03
   -.311E+02 0.810E+02 -.295E+01   0.581E+02 -.982E+02 0.285E+01   -.270E+02 0.172E+02 0.111E+00   -.627E-04 -.218E-04 0.430E-04
   0.551E+02 0.679E+02 -.438E+01   -.565E+02 -.100E+03 0.406E+01   0.147E+01 0.321E+02 0.333E+00   0.247E-04 -.453E-04 0.173E-03
   0.637E+02 0.738E+02 0.200E+01   -.660E+02 -.106E+03 -.198E+01   0.227E+01 0.322E+02 0.958E-02   0.146E-03 0.131E-03 0.756E-03
   0.544E+02 0.677E+02 -.233E+01   -.559E+02 -.999E+02 0.229E+01   0.151E+01 0.322E+02 0.632E-01   -.382E-04 -.127E-03 -.122E-02
   -.531E+02 -.666E+02 0.941E+01   0.545E+02 0.984E+02 -.118E+02   -.139E+01 -.319E+02 0.241E+01   0.555E-04 0.367E-04 -.102E-02
   -.412E+02 -.582E+02 0.120E+02   0.407E+02 0.895E+02 -.130E+02   0.365E+00 -.314E+02 0.972E+00   0.222E-03 0.185E-03 0.103E-02
   -.547E+02 -.680E+02 0.169E+01   0.561E+02 0.100E+03 -.248E+01   -.140E+01 -.320E+02 0.802E+00   0.798E-04 -.110E-03 -.318E-05
   -.159E+00 0.272E+00 0.274E+02   0.206E+00 -.144E-01 -.602E+02   -.475E-01 -.258E+00 0.329E+02   -.221E-04 -.191E-04 0.215E-03
   -.256E+02 -.583E+02 0.134E+02   0.363E+02 0.834E+02 -.300E+02   -.106E+02 -.250E+02 0.164E+02   -.935E-03 -.195E-02 0.366E-02
   0.735E+00 0.150E+01 0.408E+02   -.940E+00 -.156E+01 -.737E+02   0.206E+00 0.609E-01 0.329E+02   0.190E-04 -.325E-04 -.136E-02
   0.804E+00 -.951E+00 0.214E+02   -.598E+00 0.199E+01 -.542E+02   -.210E+00 -.104E+01 0.329E+02   -.724E-04 -.156E-04 -.130E-02
   0.158E+02 0.341E+02 -.463E+01   -.337E+02 -.698E+02 -.355E+01   0.179E+02 0.357E+02 0.823E+01   -.513E-03 -.626E-03 0.147E-02
   -.207E-02 0.444E+00 0.309E+02   -.502E-01 -.406E+00 -.637E+02   0.522E-01 -.375E-01 0.328E+02   0.131E-04 -.727E-05 0.182E-03
   0.105E+03 0.449E+02 -.313E+01   -.104E+03 -.457E+02 0.316E+01   -.192E+01 0.825E+00 -.254E-01   -.215E-04 -.106E-03 0.177E-03
   0.104E+03 0.542E+02 0.816E+01   -.102E+03 -.541E+02 -.839E+01   -.248E+01 -.134E+00 0.223E+00   0.286E-03 0.102E-02 0.198E-02
   0.109E+03 0.494E+02 0.120E+02   -.107E+03 -.501E+02 -.113E+02   -.188E+01 0.739E+00 -.727E+00   0.250E-04 -.247E-03 -.225E-02
   -.109E+03 -.477E+02 -.681E+01   0.107E+03 0.485E+02 0.642E+01   0.199E+01 -.785E+00 0.399E+00   -.271E-04 0.561E-04 -.178E-02
   -.111E+03 -.556E+02 0.575E+01   0.108E+03 0.547E+02 -.531E+01   0.272E+01 0.899E+00 -.452E+00   0.311E-03 0.702E-03 0.148E-02
   -.108E+03 -.486E+02 0.781E+01   0.106E+03 0.493E+02 -.731E+01   0.198E+01 -.762E+00 -.498E+00   0.105E-03 0.279E-04 -.796E-04
   -.953E+02 0.700E+02 -.150E+01   0.950E+02 -.679E+02 0.153E+01   0.319E+00 -.213E+01 -.269E-01   0.118E-03 0.237E-04 0.313E-03
   -.903E+02 0.513E+02 0.108E+02   0.902E+02 -.496E+02 -.115E+02   0.892E-01 -.174E+01 0.662E+00   0.482E-03 -.393E-03 0.236E-02
   -.954E+02 0.725E+02 0.129E+02   0.953E+02 -.705E+02 -.122E+02   0.126E+00 -.203E+01 -.696E+00   0.269E-03 -.375E-04 -.221E-02
   0.894E+02 -.755E+02 -.723E+01   -.892E+02 0.734E+02 0.686E+01   -.194E+00 0.213E+01 0.387E+00   0.108E-03 -.432E-05 -.188E-02
   0.130E+03 -.703E+02 0.717E+01   -.126E+03 0.679E+02 -.690E+01   -.350E+01 0.238E+01 -.285E+00   -.431E-03 -.485E-03 0.192E-02
   0.954E+02 -.693E+02 0.596E+01   -.951E+02 0.672E+02 -.546E+01   -.312E+00 0.209E+01 -.492E+00   -.128E-03 0.109E-03 -.125E-03
   -.111E+02 -.118E+03 -.381E+00   0.948E+01 0.116E+03 0.463E+00   0.162E+01 0.134E+01 -.780E-01   -.125E-03 0.642E-04 0.271E-03
   0.164E+02 -.104E+03 0.857E+01   -.171E+02 0.102E+03 -.922E+01   0.689E+00 0.133E+01 0.616E+00   -.141E-03 0.292E-03 0.232E-02
   -.993E+01 -.118E+03 0.145E+02   0.829E+01 0.117E+03 -.138E+02   0.163E+01 0.118E+01 -.693E+00   -.289E-03 0.220E-03 -.225E-02
   0.144E+02 0.114E+03 -.135E+02   -.126E+02 -.113E+03 0.129E+02   -.175E+01 -.129E+01 0.598E+00   -.248E-03 0.224E-05 -.173E-02
   -.275E+02 0.131E+03 0.779E+01   0.268E+02 -.127E+03 -.769E+01   0.578E+00 -.373E+01 -.106E+00   0.819E-03 -.383E-03 0.163E-02
   0.122E+02 0.118E+03 0.603E+01   -.106E+02 -.117E+03 -.552E+01   -.164E+01 -.131E+01 -.500E+00   0.618E-04 -.137E-03 -.475E-04
   0.247E+00 0.353E+01 -.606E+02   0.732E-01 -.360E+01 0.602E+02   -.315E+00 0.533E-01 0.477E+00   -.204E-04 -.247E-04 -.483E-03
   -.849E+01 0.389E+01 -.450E+02   0.824E+01 -.391E+01 0.456E+02   0.255E+00 0.460E-02 -.603E+00   0.157E-03 0.600E-04 -.113E-02
   0.136E+01 0.121E+01 -.549E+02   -.131E+01 -.119E+01 0.553E+02   -.504E-01 -.240E-01 -.334E+00   0.121E-04 -.112E-04 0.108E-02
   0.282E+01 0.150E+02 0.399E+02   -.278E+01 -.147E+02 -.407E+02   -.658E-01 -.302E+00 0.716E+00   0.256E-03 -.119E-03 -.651E-03
   0.123E+01 -.463E+01 0.615E+02   -.148E+01 0.463E+01 -.608E+02   0.238E+00 -.249E-02 -.723E+00   -.224E-03 0.868E-04 -.479E-03
   -.334E+00 -.161E+00 0.494E+02   0.358E+00 0.159E+00 -.493E+02   -.246E-01 0.334E-02 -.380E-01   -.649E-05 0.182E-04 0.111E-02
   0.469E+01 0.156E+01 -.656E+02   -.456E+01 -.155E+01 0.654E+02   -.126E+00 -.132E-01 0.202E+00   0.388E-04 0.217E-04 -.103E-02
   0.655E+01 -.145E+02 -.432E+02   -.683E+01 0.143E+02 0.427E+02   0.264E+00 0.217E+00 0.415E+00   0.476E-04 0.455E-04 0.270E-02
   0.103E+01 0.162E+01 -.428E+02   -.101E+01 -.160E+01 0.437E+02   -.185E-01 -.215E-01 -.934E+00   -.145E-03 0.348E-04 -.171E-02
   -.590E+01 0.208E+01 0.405E+02   0.587E+01 -.209E+01 -.410E+02   0.252E-01 0.140E-01 0.443E+00   0.405E-04 0.295E-04 -.114E-02
   -.139E+02 0.230E+02 0.516E+02   0.138E+02 -.227E+02 -.525E+02   0.519E-01 -.259E+00 0.898E+00   0.109E-03 -.222E-03 0.287E-02
   -.192E+01 -.212E+01 0.618E+02   0.186E+01 0.213E+01 -.612E+02   0.581E-01 0.303E-02 -.631E+00   0.929E-04 -.769E-05 -.141E-02
   0.102E+02 0.409E+02 -.133E+01   -.112E+02 -.401E+02 0.147E+01   0.995E+00 -.772E+00 -.146E+00   0.121E-04 0.187E-04 0.153E-03
   0.726E+01 0.298E+02 0.139E+02   -.835E+01 -.292E+02 -.138E+02   0.112E+01 -.587E+00 -.813E-01   0.620E-04 -.859E-04 0.804E-03
   0.913E+01 0.420E+02 -.274E+01   -.101E+02 -.411E+02 0.335E+01   0.978E+00 -.917E+00 -.570E+00   -.793E-04 -.418E-04 -.936E-03
   -.745E+01 -.433E+02 -.167E+01   0.848E+01 0.425E+02 0.162E+01   -.103E+01 0.799E+00 0.646E-01   0.627E-04 -.493E-05 -.721E-03
   -.203E+02 -.416E+02 -.850E-02   0.221E+02 0.405E+02 -.106E+00   -.175E+01 0.114E+01 0.585E-02   0.202E-03 -.653E-04 0.696E-03
   -.952E+01 -.418E+02 -.304E+00   0.106E+02 0.411E+02 0.687E+00   -.105E+01 0.765E+00 -.385E+00   0.353E-04 0.316E-04 0.173E-04
   -.408E+02 -.130E+02 -.101E+01   0.406E+02 0.117E+02 0.115E+01   0.192E+00 0.130E+01 -.141E+00   -.286E-04 -.111E-04 0.156E-03
   -.385E+02 -.890E+01 0.101E+02   0.385E+02 0.781E+01 -.103E+02   0.160E-01 0.110E+01 0.253E+00   -.140E-04 -.189E-04 0.837E-03
   -.413E+02 -.130E+02 -.273E+01   0.410E+02 0.117E+02 0.343E+01   0.365E+00 0.128E+01 -.654E+00   0.635E-04 -.608E-04 -.928E-03
   0.422E+02 0.140E+02 0.954E+00   -.419E+02 -.128E+02 -.962E+00   -.238E+00 -.119E+01 0.474E-01   -.210E-04 -.865E-05 -.725E-03
   0.498E+02 0.573E+01 0.227E+01   -.497E+02 -.369E+01 -.222E+01   -.129E+00 -.208E+01 -.179E+00   -.101E-03 0.162E-03 0.673E-03
   0.415E+02 0.123E+02 -.987E+00   -.413E+02 -.110E+02 0.132E+01   -.151E+00 -.129E+01 -.339E+00   -.821E-04 0.254E-04 0.118E-04
   0.316E+02 -.281E+02 -.280E+01   -.305E+02 0.285E+02 0.295E+01   -.116E+01 -.479E+00 -.150E+00   0.178E-04 0.173E-05 0.160E-03
   0.283E+02 -.222E+02 0.324E+01   -.277E+02 0.226E+02 -.392E+01   -.620E+00 -.427E+00 0.611E+00   -.535E-05 0.260E-03 0.783E-03
   0.316E+02 -.319E+02 -.128E+01   -.303E+02 0.323E+02 0.185E+01   -.134E+01 -.349E+00 -.529E+00   0.169E-04 0.801E-04 -.980E-03
   -.305E+02 0.295E+02 -.101E+01   0.292E+02 -.301E+02 0.928E+00   0.123E+01 0.573E+00 0.897E-01   -.224E-04 -.175E-04 -.754E-03
   -.234E+02 0.245E+02 0.886E+01   0.225E+02 -.257E+02 -.823E+01   0.927E+00 0.111E+01 -.669E+00   -.169E-03 -.485E-04 0.689E-03
   -.319E+02 0.292E+02 -.110E+01   0.307E+02 -.297E+02 0.155E+01   0.122E+01 0.519E+00 -.448E+00   0.328E-04 -.530E-04 0.211E-04
   0.800E+00 0.140E+01 -.773E+02   -.875E+00 -.164E+01 0.851E+02   0.599E-01 0.227E+00 -.784E+01   -.231E-04 -.194E-04 -.787E-04
   -.964E+01 -.170E+02 -.713E+02   0.111E+02 0.198E+02 0.787E+02   -.139E+01 -.263E+01 -.753E+01   -.325E-04 -.456E-04 0.153E-04
   -.140E+00 0.436E-01 -.756E+02   0.153E+00 -.492E-01 0.834E+02   -.125E-01 0.343E-02 -.784E+01   0.420E-06 -.654E-06 0.928E-04
   0.940E-01 0.555E+00 -.754E+02   -.111E+00 -.612E+00 0.832E+02   0.150E-01 0.545E-01 -.784E+01   -.613E-05 -.502E-05 -.105E-03
   -.164E+02 -.303E+02 0.531E+02   0.186E+02 0.351E+02 -.591E+02   -.221E+01 -.467E+01 0.589E+01   -.509E-04 -.585E-04 0.228E-03
   -.185E+00 0.360E+00 -.750E+02   0.215E+00 -.385E+00 0.829E+02   -.284E-01 0.277E-01 -.785E+01   0.413E-05 -.164E-05 -.214E-03
   0.166E+02 0.333E+02 -.431E+02   -.189E+02 -.388E+02 0.474E+02   0.243E+01 0.579E+01 -.427E+01   0.172E-04 0.619E-04 0.294E-03
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.823E+01 -.116E+03   -.494E-12 0.497E-13 0.661E-12   0.218E+01 0.823E+01 0.116E+03   0.283E-03 0.187E-02 0.269E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84509      0.70567      0.42488         0.003502      0.001244      0.003529
      2.66687      0.61967      7.41375         0.049823     -0.012433      0.009276
      2.83053      0.68613     14.23888        -0.002033      0.016845     -0.025250
      1.88579      7.55000      6.39515         0.009954      0.004692     -0.019871
      2.01132      7.57646     13.26977         0.089565     -0.017751      0.046893
      1.88730      7.55893     20.20698         0.010681      0.000487      0.007488
      7.57388      2.12563      0.43706        -0.003984      0.002384      0.004175
      7.70408      2.07007      7.42203        -0.011282      0.035461      0.003262
      7.52720      2.11126     14.26419        -0.035997     -0.003660     -0.007925
     -2.64022      6.12462      6.35879        -0.022496     -0.004197     -0.026619
     -2.84533      6.21416     13.24647        -0.023039      0.081952      0.065975
     -2.70494      6.14032     20.19571        -0.008561      0.008148      0.006069
      3.95551      5.47354      0.42037        -0.001262     -0.005369      0.004464
      3.97248      5.45653      7.33545        -0.042674     -0.076764      0.025315
      3.94019      5.42847     14.23802         0.012990     -0.038914     -0.032723
      0.84685      2.95819      6.42786        -0.002045     -0.035732      0.002110
      0.79350      2.73667     13.30959        -0.045106     -0.068741      0.071103
      0.83747      2.88827     20.21277        -0.001704     -0.002407      0.014963
      1.95071      7.63483      3.89581        -0.003478     -0.006669     -0.008370
      1.86850      7.53862     10.77272         0.070648      0.019707      0.046275
      1.93304      7.59612     17.70607        -0.000401     -0.003582     -0.005871
      2.93250      0.74575      2.92718        -0.004067     -0.002304      0.005073
      2.96907      0.75454      9.89175         0.058522     -0.003891      0.019940
      2.89155      0.71189     16.74108         0.001012     -0.003746     -0.002257
     -2.72116      6.16843      3.86031         0.003211      0.000986     -0.009720
     -2.68560      6.14541     10.75979        -0.043701      0.022502      0.037123
     -2.73995      6.15111     17.69359         0.001998      0.003802     -0.007289
      7.47097      2.17120      2.93663         0.000929     -0.001903      0.004856
      7.38077      2.19907      9.89269        -0.051448      0.021938     -0.003322
      7.46074      2.15629     16.76141        -0.008369     -0.001760      0.007379
      0.84557      2.74742      3.92454        -0.004072     -0.000723      0.007264
      0.77134      2.63926     10.84889        -0.036501     -0.191863      0.060201
      0.82428      2.81266     17.71317        -0.009460     -0.004106      0.001376
      3.97325      5.42620      2.92230        -0.001318      0.006351      0.005179
      3.95680      5.46043      9.84309         0.031418     -0.013403      0.040209
      3.95839      5.41339     16.74361         0.002065      0.014189     -0.018773
     -0.82628      4.03960      1.68863        -0.004839     -0.001752      0.002675
     -0.83269      4.04292      8.66939         0.007975      0.007876      0.032828
     -0.84467      4.01873     15.50142        -0.046623     -0.035632      0.002362
      5.64848      4.26904      5.10875        -0.023322     -0.013099     -0.006852
      5.64511      4.22894     12.00300         0.055125      0.022904      0.020211
      5.63019      4.25195     18.94341         0.002460      0.007982     -0.004771
      1.72544      5.54931      1.67989         0.002555     -0.002819      0.001016
      1.72400      5.56637      8.58398        -0.006057      0.008066      0.027553
      1.71280      5.52969     15.49841         0.050176     -0.020239     -0.011761
      3.07787      2.76032      5.15707         0.010982     -0.017491     -0.003598
      3.05167      2.73514     12.04455        -0.055007     -0.050841      0.026202
      3.07064      2.75746     18.94152        -0.008249      0.000816     -0.000963
     -0.84778      7.01388      1.65849        -0.000792      0.004437      0.000333
     -0.87635      7.00477      8.59914         0.045289      0.011151     -0.003887
     -0.87743      6.98458     15.47434        -0.006202      0.053806     -0.009566
      5.67402      1.31710      5.17468         0.000036      0.017788     -0.000230
      5.63007      1.25735     12.05624         0.032275     -0.042792      0.010008
      5.64455      1.29049     18.95744         0.001791     -0.006547      0.000027
      5.04151      1.05178      1.61672         0.002220      0.001834      0.005446
      4.96793      1.05761      8.43475         0.048235      0.008542     -0.021266
      5.01639      1.02321     15.43782         0.019670      0.007479      0.005074
     -0.23877      7.28467      5.10287         0.010296      0.001527      0.012904
     -0.19145      7.19538     12.13359         0.047360     -0.024353     -0.006316
     -0.24435      7.25174     18.91989         0.006478      0.003250      0.008160
      6.16523      3.85294      1.61971        -0.004271      0.001057      0.006362
      6.17399      3.83188      8.46393        -0.002547      0.031716     -0.021460
      6.14787      3.84552     15.44317        -0.030005      0.021859      0.018524
     -1.34207      4.43171      5.06666        -0.007402      0.003895      0.016153
     -1.37438      4.50745     12.11537         0.007402      0.054487     -0.007402
     -1.36353      4.44309     18.92641        -0.006772      0.003017      0.006453
      3.16330      3.42314      1.65099         0.001407     -0.003522      0.008727
      3.14070      3.43110      8.59793        -0.051862     -0.010109      0.032071
      3.14585      3.40039     15.47743        -0.002609     -0.036377      0.023888
      1.63444      4.88060      5.03926        -0.009038     -0.019265      0.024294
      1.54486      4.77553     12.01472        -0.046443     -0.093048     -0.040426
      1.62645      4.87831     18.90737         0.000909     -0.009133      0.005093
      0.01462      0.01519      1.90629        -0.000295     -0.000332      0.016614
      4.69431      8.11489      9.06383         0.041829      0.077213     -0.195475
      4.76824      8.27381     15.71395         0.000875      0.004031     -0.016204
      0.01766      0.00615      5.36110        -0.004542     -0.006884      0.012606
      9.51528     -0.01908     12.13732         0.051200      0.046584      0.046177
      0.00654      0.00968     19.16851        -0.000081      0.000764      0.014990
      1.20461      2.08748      1.66600         0.000195     -0.000044      0.009012
      1.13164      2.03628      8.58791        -0.046733     -0.113460     -0.004127
      1.19593      2.07001     15.54734        -0.003749     -0.007663      0.029231
      3.58562      6.22061      5.08708        -0.006053     -0.012727      0.014135
      3.50050      6.04307     12.05568        -0.004752     -0.045614     -0.005458
      3.58356      6.20985     18.95320         0.000744     -0.002228      0.001653
      7.17326      0.01717      1.65745        -0.000273     -0.001338      0.004124
      7.11496      0.01942      8.55427        -0.012569      0.009281     -0.043999
      7.15742      0.00211     15.52361         0.010314     -0.003560      0.006007
      2.39605      0.01993      5.08391         0.000232     -0.003205      0.012340
      2.62702     -0.02149     12.03989         0.046363      0.031090     -0.011275
      2.39959      0.00792     18.95458         0.002505     -0.001495      0.005577
     -3.56950      6.21542      1.64540         0.000336      0.000233      0.004420
     -3.45242      6.20206      8.50074        -0.048526     -0.005324     -0.033260
      5.96590      6.20702     15.51145        -0.000534      0.014419     -0.000089
     -1.18149      2.07174      5.10069         0.001120      0.000774      0.009298
      8.09774      2.26874     12.06136        -0.105464      0.039009     -0.004677
     -1.19111      2.08182     18.96232        -0.002465      0.001950      0.009437
      0.03306      5.51436      6.81837         0.004624     -0.016460      0.016130
      0.01632      5.48253     13.83423         0.007757     -0.019019      0.009834
      0.01829      5.52202     20.68381         0.000037     -0.001003      0.005936
      4.75761      2.85051      6.79267        -0.025155      0.012725      0.004757
      4.74609      2.77388     13.77560        -0.006612     -0.003170      0.002151
      4.77449      2.78190     20.65843        -0.000768      0.001354      0.003033
      4.80116      2.76214      3.37999        -0.000673     -0.003021      0.003323
      4.77314      2.72626     10.25862        -0.020967      0.010214     -0.010412
      4.78783      2.75527     17.24554         0.003807     -0.005075      0.016317
      0.00250      5.56248      3.35586         0.000104     -0.001246      0.013349
     -0.00017      5.57361     10.28708        -0.000950      0.013080     -0.010168
     -0.00977      5.52644     17.23287        -0.002430      0.003642      0.002259
      3.68799      0.27245      1.65599        -0.001834     -0.010742     -0.004364
      3.63320      0.26052      8.57320         0.031593     -0.040588     -0.038948
      3.66232      0.24671     15.48133         0.028725     -0.095730      0.040092
      1.12025      8.05509      5.13874         0.003052     -0.036137      0.017878
      1.14596      8.00436     12.06305         0.045607      0.047384     -0.108349
      1.10946      8.03181     18.95244        -0.018754      0.006111     -0.002762
      7.51598      3.06932      1.67014         0.006999      0.001906      0.000638
      7.52362      3.06014      8.60123        -0.031834      0.010109     -0.010856
      7.49188      3.05534     15.50257         0.061231      0.050840      0.037158
     -2.68636      5.22541      5.09169         0.018214      0.035920      0.037885
     -2.74552      5.26220     12.03374        -0.037833     -0.037001     -0.130253
     -2.71608      5.22571     18.94450        -0.003461     -0.018290     -0.005332
      3.16921      4.98524      1.66968        -0.006619      0.006238     -0.002493
      3.16404      4.99508      8.57853        -0.023638     -0.063006     -0.065098
      3.15657      4.96090     15.50047        -0.071784      0.037880      0.034401
      1.63069      3.31998      5.13323        -0.036055     -0.006224      0.011596
      1.57546      3.21033     12.05700         0.019485     -0.088291     -0.032338
      1.62471      3.31612     18.94861         0.020122      0.017552      0.007496
     -4.76555      8.25009      6.33874        -0.014677     -0.017682      0.025102
      0.14984      0.33364     13.03648         0.048032      0.192944     -0.141772
      0.00812      0.00902     20.14793         0.000148     -0.002124     -0.020090
      0.01280      0.00807      2.88501        -0.002463     -0.003281     -0.020861
      0.26013      0.60437     11.42714        -0.029458      0.092748     -0.108446
      4.77225      8.27108     16.69326         0.001306      0.002350      0.020667
      4.37994      7.36056      9.61598         0.091522      0.276378      0.032110
 -----------------------------------------------------------------------------------
    total drift:                                0.001722      0.002012     -0.003203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.29238940 eV

  energy  without entropy=     -941.29238940  energy(sigma->0) =     -941.29238940
 
 d Force = 0.2078010E-01[ 0.188E-01, 0.227E-01]  d Energy = 0.2080390E-01-0.238E-04
 d Force = 0.7937757E+00[ 0.769E+00, 0.819E+00]  d Ewald  = 0.7938157E+00-0.400E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.59222     -4.25148     -0.38767
     -4.25148    -51.59765     -0.67481
     -0.38767     -0.67481    -50.11374
  FORCES: max atom, RMS     0.292903    0.063882
  FORCE total and by dimension    0.736718    0.276378
  Stress total and by dimension   87.018785   51.597646
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.262E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4097
 eigenvalue spectrum of G is  0.4097  0.4097


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61449.09 KBytes
  max/ min on nodes  :       5754.62       4784.52

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   13.41: real time   13.47


----------------------------------------- Iteration   23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) :-0.4601478E-02  (-0.2896184E-01)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8787283 magnetization 

 Broyden mixing:
  rms(total) = 0.29228E-01    rms(broyden)= 0.29202E-01
  rms(prec ) = 0.29487E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.51282188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75441985
  PAW double counting   =    101764.18458918  -101760.57752677
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14667101
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29699130 eV

  energy without entropy =     -941.29699130  energy(sigma->0) =     -941.29699130


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8492728E-03  (-0.1055625E-02)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8788060 magnetization 

 Broyden mixing:
  rms(total) = 0.93900E-02    rms(broyden)= 0.93760E-02
  rms(prec ) = 0.99167E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1511
  1.1511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.49972901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75302142
  PAW double counting   =    101765.36567518  -101761.75760476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16022275
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29784058 eV

  energy without entropy =     -941.29784058  energy(sigma->0) =     -941.29784058


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4510
 total energy-change (2. order) : 0.1827580E-03  (-0.4163205E-04)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8787351 magnetization 

 Broyden mixing:
  rms(total) = 0.47381E-02    rms(broyden)= 0.47350E-02
  rms(prec ) = 0.50928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5309
  0.9860  2.0758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.51633690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75425047
  PAW double counting   =    101764.60598524  -101760.99741414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14516182
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29765782 eV

  energy without entropy =     -941.29765782  energy(sigma->0) =     -941.29765782


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4322
 total energy-change (2. order) : 0.5500791E-04  (-0.2248480E-04)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8786764 magnetization 

 Broyden mixing:
  rms(total) = 0.11805E-02    rms(broyden)= 0.11778E-02
  rms(prec ) = 0.13810E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4561
  2.1928  1.0878  1.0878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.52138139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75478998
  PAW double counting   =    101763.49723385  -101759.88840445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14086013
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29760281 eV

  energy without entropy =     -941.29760281  energy(sigma->0) =     -941.29760281


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5732
 total energy-change (2. order) : 0.6148388E-05  (-0.3400191E-05)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8787175 magnetization 

 Broyden mixing:
  rms(total) = 0.66462E-03    rms(broyden)= 0.66387E-03
  rms(prec ) = 0.76291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4282
  2.4535  1.0046  1.1273  1.1273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.51437808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75437943
  PAW double counting   =    101763.24781703  -101759.63912220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14731217
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29759666 eV

  energy without entropy =     -941.29759666  energy(sigma->0) =     -941.29759666


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4867
 total energy-change (2. order) : 0.1030683E-05  (-0.6657603E-06)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8787150 magnetization 

 Broyden mixing:
  rms(total) = 0.35930E-03    rms(broyden)= 0.35911E-03
  rms(prec ) = 0.42329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5846
  2.7210  2.1803  1.0333  0.9940  0.9940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.51385779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75444235
  PAW double counting   =    101763.09486474  -101759.48641898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14764529
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29759563 eV

  energy without entropy =     -941.29759563  energy(sigma->0) =     -941.29759563


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   23(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.05

 eigenvalue-minimisations  :  3681
 total energy-change (2. order) : 0.4213798E-06  (-0.4132343E-06)
 number of electron     863.9999989 magnetization 
 augmentation part      122.8787150 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.06738115
  -Hartree energ DENC   =    -17303.51044330
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75431384
  PAW double counting   =    101763.01079104  -101759.40268999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.15058612
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.29759521 eV

  energy without entropy =     -941.29759521  energy(sigma->0) =     -941.29759521


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2443       2 -71.6059       3 -71.5919       4 -71.3401       5 -71.7791
       6 -71.2538       7 -71.2290       8 -71.5893       9 -71.6299      10 -71.3806
      11 -71.7035      12 -71.2561      13 -71.2467      14 -71.5145      15 -71.6078
      16 -71.3219      17 -71.7805      18 -71.2488      19 -71.3051      20 -71.7952
      21 -71.3288      22 -71.2285      23 -71.6452      24 -71.4517      25 -71.3370
      26 -71.7424      27 -71.3243      28 -71.2155      29 -71.6861      30 -71.4691
      31 -71.2919      32 -71.9184      33 -71.3410      34 -71.2259      35 -71.6861
      36 -71.4670      37 -71.4587      38 -71.8151      39 -71.7712      40 -71.5814
      41 -72.0328      42 -71.5202      43 -71.4647      44 -71.7387      45 -71.7841
      46 -71.5797      47 -71.9969      48 -71.5247      49 -71.4695      50 -71.8268
      51 -71.7483      52 -71.5525      53 -72.0956      54 -71.5185      55 -71.4405
      56 -71.8152      57 -71.7111      58 -71.5356      59 -72.1446      60 -71.5004
      61 -71.4284      62 -71.8104      63 -71.7279      64 -71.5464      65 -72.0553
      66 -71.4997      67 -71.4400      68 -71.7453      69 -71.7352      70 -71.5372
      71 -72.0977      72 -71.5019      73 -70.9111      74 -71.0133      75 -71.1736
      76 -71.0557      77 -74.6642      78 -70.9649      79 -44.3292      80 -44.9683
      81 -44.5190      82 -44.4362      83 -45.1285      84 -44.3846      85 -44.3231
      86 -44.6086      87 -44.5602      88 -44.4561      89 -45.0507      90 -44.3807
      91 -44.3138      92 -44.7057      93 -44.5675      94 -44.4516      95 -45.1033
      96 -44.3724      97 -44.8894      98 -44.9686      99 -44.6584     100 -44.7014
     101 -44.9892     102 -44.5658     103 -44.7070     104 -45.1096     105 -44.8116
     106 -44.5840     107 -45.0293     108 -44.7203     109 -86.2801     110 -86.6584
     111 -86.5621     112 -86.3694     113 -86.8700     114 -86.3356     115 -86.2714
     116 -86.6566     117 -86.5799     118 -86.3907     119 -86.8077     120 -86.3350
     121 -86.2801     122 -86.6135     123 -86.5793     124 -86.3730     125 -86.8818
     126 -86.3384     127 -35.7763     128 -38.2805     129 -35.6746     130 -35.6373
     131 -38.0940     132 -35.8619     133 -35.7348
 
 
 
 E-fermi :   2.2876     XC(G=0): -10.0054     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2543      2.00000
      2     -36.2497      2.00000
      3     -36.2178      2.00000
      4     -36.1984      2.00000
      5     -36.1484      2.00000
      6     -36.1082      2.00000
      7     -36.0939      2.00000
      8     -36.0714      2.00000
      9     -35.9942      2.00000
     10     -35.9222      2.00000
     11     -35.8398      2.00000
     12     -35.8340      2.00000
     13     -35.8295      2.00000
     14     -35.8120      2.00000
     15     -35.7697      2.00000
     16     -35.7372      2.00000
     17     -35.7042      2.00000
     18     -35.6932      2.00000
     19     -35.6872      2.00000
     20     -35.6849      2.00000
     21     -35.6510      2.00000
     22     -35.5789      2.00000
     23     -35.5735      2.00000
     24     -35.5601      2.00000
     25     -35.5093      2.00000
     26     -35.5050      2.00000
     27     -35.4972      2.00000
     28     -35.4523      2.00000
     29     -35.4468      2.00000
     30     -35.4387      2.00000
     31     -19.3575      2.00000
     32     -18.6305      2.00000
     33     -18.5496      2.00000
     34     -18.5026      2.00000
     35     -18.3594      2.00000
     36     -18.3464      2.00000
     37     -18.3028      2.00000
     38     -18.2680      2.00000
     39     -18.2287      2.00000
     40     -18.2147      2.00000
     41     -18.1133      2.00000
     42     -18.0733      2.00000
     43     -18.0543      2.00000
     44     -18.0411      2.00000
     45     -18.0133      2.00000
     46     -18.0115      2.00000
     47     -17.9711      2.00000
     48     -17.8922      2.00000
     49     -17.8867      2.00000
     50     -17.6657      2.00000
     51     -17.5899      2.00000
     52     -17.5235      2.00000
     53     -17.4901      2.00000
     54     -17.4700      2.00000
     55     -17.4314      2.00000
     56     -17.3969      2.00000
     57     -17.3803      2.00000
     58     -17.3672      2.00000
     59     -17.3560      2.00000
     60     -17.3313      2.00000
     61     -17.2954      2.00000
     62     -17.2820      2.00000
     63     -17.2794      2.00000
     64     -17.2728      2.00000
     65     -17.2600      2.00000
     66     -17.2356      2.00000
     67     -17.2065      2.00000
     68     -17.1892      2.00000
     69     -17.1743      2.00000
     70     -17.1600      2.00000
     71     -17.1496      2.00000
     72     -17.1349      2.00000
     73     -17.1295      2.00000
     74     -17.1249      2.00000
     75     -17.0901      2.00000
     76     -17.0841      2.00000
     77     -17.0789      2.00000
     78     -17.0604      2.00000
     79     -17.0529      2.00000
     80     -17.0442      2.00000
     81     -17.0393      2.00000
     82     -17.0309      2.00000
     83     -17.0261      2.00000
     84     -17.0004      2.00000
     85     -16.9888      2.00000
     86     -16.9801      2.00000
     87     -16.9739      2.00000
     88     -16.9548      2.00000
     89     -16.9477      2.00000
     90     -16.9459      2.00000
     91     -16.9400      2.00000
     92     -16.9282      2.00000
     93     -16.9115      2.00000
     94     -16.9075      2.00000
     95     -16.8843      2.00000
     96     -16.8753      2.00000
     97     -16.8678      2.00000
     98     -16.8575      2.00000
     99     -16.8525      2.00000
    100     -16.8503      2.00000
    101     -16.8300      2.00000
    102     -16.8241      2.00000
    103     -16.8185      2.00000
    104     -16.8097      2.00000
    105     -16.8048      2.00000
    106     -16.7881      2.00000
    107     -16.7738      2.00000
    108     -16.7686      2.00000
    109     -16.7615      2.00000
    110     -16.7545      2.00000
    111     -16.7370      2.00000
    112     -16.7257      2.00000
    113     -16.7081      2.00000
    114     -16.7030      2.00000
    115     -16.6996      2.00000
    116     -16.6882      2.00000
    117     -16.6858      2.00000
    118     -16.6805      2.00000
    119     -16.6634      2.00000
    120     -16.6621      2.00000
    121     -16.6388      2.00000
    122     -16.6320      2.00000
    123     -16.6023      2.00000
    124     -16.6002      2.00000
    125     -16.5969      2.00000
    126     -16.5826      2.00000
    127     -16.5715      2.00000
    128     -16.5691      2.00000
    129     -16.5521      2.00000
    130     -16.5494      2.00000
    131     -16.5404      2.00000
    132     -16.4922      2.00000
    133     -16.4839      2.00000
    134     -16.4575      2.00000
    135     -16.4329      2.00000
    136     -16.4300      2.00000
    137     -16.4096      2.00000
    138     -16.3580      2.00000
    139     -16.3522      2.00000
    140     -15.7263      2.00000
    141     -15.6734      2.00000
    142     -15.6557      2.00000
    143     -15.6143      2.00000
    144     -15.5372      2.00000
    145     -15.4911      2.00000
    146     -15.4630      2.00000
    147     -15.4389      2.00000
    148     -15.4256      2.00000
    149     -15.3876      2.00000
    150     -15.3797      2.00000
    151     -15.3721      2.00000
    152     -15.3546      2.00000
    153     -15.3506      2.00000
    154     -15.3381      2.00000
    155     -15.3160      2.00000
    156     -15.3045      2.00000
    157     -15.2817      2.00000
    158     -15.2509      2.00000
    159     -15.2434      2.00000
    160     -15.2122      2.00000
    161     -15.1910      2.00000
    162     -15.1906      2.00000
    163     -15.1794      2.00000
    164     -15.1745      2.00000
    165     -15.1700      2.00000
    166     -15.1616      2.00000
    167     -15.1419      2.00000
    168     -15.1300      2.00000
    169     -15.1241      2.00000
    170     -15.0997      2.00000
    171     -15.0956      2.00000
    172     -15.0718      2.00000
    173     -15.0651      2.00000
    174     -15.0623      2.00000
    175     -15.0209      2.00000
    176     -14.9949      2.00000
    177     -14.9773      2.00000
    178     -14.9757      2.00000
    179     -14.9603      2.00000
    180     -14.9560      2.00000
    181     -14.9411      2.00000
    182     -14.9361      2.00000
    183     -14.9334      2.00000
    184     -14.9317      2.00000
    185     -14.8979      2.00000
    186     -14.8649      2.00000
    187     -14.8593      2.00000
    188     -14.8422      2.00000
    189     -14.8373      2.00000
    190     -14.8325      2.00000
    191     -14.7693      2.00000
    192     -14.7653      2.00000
    193     -14.7499      2.00000
    194     -14.7246      2.00000
    195     -14.6267      2.00000
    196     -14.5847      2.00000
    197     -14.5359      2.00000
    198     -14.4601      2.00000
    199      -7.2913      2.00000
    200      -5.4909      2.00000
    201      -5.2338      2.00000
    202      -5.1855      2.00000
    203      -5.1698      2.00000
    204      -5.1069      2.00000
    205      -4.9985      2.00000
    206      -4.9763      2.00000
    207      -4.9442      2.00000
    208      -4.9209      2.00000
    209      -4.9121      2.00000
    210      -4.8185      2.00000
    211      -4.7447      2.00000
    212      -4.7371      2.00000
    213      -4.6793      2.00000
    214      -4.6704      2.00000
    215      -4.6507      2.00000
    216      -4.5984      2.00000
    217      -4.5937      2.00000
    218      -3.6356      2.00000
    219      -3.3309      2.00000
    220      -3.3037      2.00000
    221      -3.2444      2.00000
    222      -3.1500      2.00000
    223      -3.1011      2.00000
    224      -3.0860      2.00000
    225      -3.0612      2.00000
    226      -3.0496      2.00000
    227      -3.0350      2.00000
    228      -2.9816      2.00000
    229      -2.9445      2.00000
    230      -2.9278      2.00000
    231      -2.9096      2.00000
    232      -2.8711      2.00000
    233      -2.8486      2.00000
    234      -2.8454      2.00000
    235      -2.8341      2.00000
    236      -2.8213      2.00000
    237      -2.8204      2.00000
    238      -2.7994      2.00000
    239      -2.7889      2.00000
    240      -2.7809      2.00000
    241      -2.7617      2.00000
    242      -2.7562      2.00000
    243      -2.7343      2.00000
    244      -2.7209      2.00000
    245      -2.6864      2.00000
    246      -2.6618      2.00000
    247      -2.6588      2.00000
    248      -2.6302      2.00000
    249      -2.6270      2.00000
    250      -2.6106      2.00000
    251      -2.6044      2.00000
    252      -2.5830      2.00000
    253      -2.5693      2.00000
    254      -2.5337      2.00000
    255      -2.5274      2.00000
    256      -2.5172      2.00000
    257      -2.4778      2.00000
    258      -2.4653      2.00000
    259      -2.4541      2.00000
    260      -2.4445      2.00000
    261      -2.3753      2.00000
    262      -2.3578      2.00000
    263      -2.3529      2.00000
    264      -2.3519      2.00000
    265      -2.3381      2.00000
    266      -2.3045      2.00000
    267      -2.2951      2.00000
    268      -2.2855      2.00000
    269      -2.2216      2.00000
    270      -2.2036      2.00000
    271      -2.2002      2.00000
    272      -2.1873      2.00000
    273      -2.1730      2.00000
    274      -2.1600      2.00000
    275      -2.1240      2.00000
    276      -1.9851      2.00000
    277      -1.8482      2.00000
    278      -1.6637      2.00000
    279      -1.3421      2.00000
    280      -1.2555      2.00000
    281      -1.0787      2.00000
    282      -1.0590      2.00000
    283      -1.0384      2.00000
    284      -1.0081      2.00000
    285      -0.9134      2.00000
    286      -0.8985      2.00000
    287      -0.8802      2.00000
    288      -0.8543      2.00000
    289      -0.8433      2.00000
    290      -0.8164      2.00000
    291      -0.7572      2.00000
    292      -0.7390      2.00000
    293      -0.7299      2.00000
    294      -0.7053      2.00000
    295      -0.6722      2.00000
    296      -0.6575      2.00000
    297      -0.6452      2.00000
    298      -0.6247      2.00000
    299      -0.6011      2.00000
    300      -0.5908      2.00000
    301      -0.5853      2.00000
    302      -0.5694      2.00000
    303      -0.5381      2.00000
    304      -0.5258      2.00000
    305      -0.5175      2.00000
    306      -0.4978      2.00000
    307      -0.4431      2.00000
    308      -0.4373      2.00000
    309      -0.4158      2.00000
    310      -0.4122      2.00000
    311      -0.4007      2.00000
    312      -0.3935      2.00000
    313      -0.3907      2.00000
    314      -0.3783      2.00000
    315      -0.3638      2.00000
    316      -0.3373      2.00000
    317      -0.3103      2.00000
    318      -0.2972      2.00000
    319      -0.2868      2.00000
    320      -0.2763      2.00000
    321      -0.2518      2.00000
    322      -0.2381      2.00000
    323      -0.2352      2.00000
    324      -0.2301      2.00000
    325      -0.1810      2.00000
    326      -0.1769      2.00000
    327      -0.1358      2.00000
    328      -0.1237      2.00000
    329      -0.1134      2.00000
    330      -0.0986      2.00000
    331      -0.0916      2.00000
    332      -0.0773      2.00000
    333      -0.0610      2.00000
    334      -0.0512      2.00000
    335      -0.0382      2.00000
    336       0.0075      2.00000
    337       0.0098      2.00000
    338       0.0310      2.00000
    339       0.0781      2.00000
    340       0.0997      2.00000
    341       0.1181      2.00000
    342       0.1340      2.00000
    343       0.1446      2.00000
    344       0.1613      2.00000
    345       0.1854      2.00000
    346       0.2113      2.00000
    347       0.2242      2.00000
    348       0.2423      2.00000
    349       0.2646      2.00000
    350       0.2652      2.00000
    351       0.2868      2.00000
    352       0.2872      2.00000
    353       0.2965      2.00000
    354       0.3121      2.00000
    355       0.3648      2.00000
    356       0.3691      2.00000
    357       0.3946      2.00000
    358       0.4105      2.00000
    359       0.4253      2.00000
    360       0.4305      2.00000
    361       0.4459      2.00000
    362       0.4499      2.00000
    363       0.5211      2.00000
    364       0.5232      2.00000
    365       0.5635      2.00000
    366       0.6423      2.00000
    367       0.6454      2.00000
    368       0.7725      2.00000
    369       0.8061      2.00000
    370       0.8861      2.00000
    371       0.9067      2.00000
    372       0.9126      2.00000
    373       0.9670      2.00000
    374       1.0037      2.00000
    375       1.0151      2.00000
    376       1.0275      2.00000
    377       1.0553      2.00000
    378       1.0690      2.00000
    379       1.0784      2.00000
    380       1.0924      2.00000
    381       1.1166      2.00000
    382       1.1295      2.00000
    383       1.1352      2.00000
    384       1.1580      2.00000
    385       1.1734      2.00000
    386       1.1904      2.00000
    387       1.1970      2.00000
    388       1.2170      2.00000
    389       1.2407      2.00000
    390       1.2494      2.00000
    391       1.2607      2.00000
    392       1.2774      2.00000
    393       1.2904      2.00000
    394       1.3032      2.00000
    395       1.3238      2.00000
    396       1.3459      2.00000
    397       1.3620      2.00000
    398       1.4052      2.00000
    399       1.4339      2.00000
    400       1.4408      2.00000
    401       1.4491      2.00000
    402       1.4576      2.00000
    403       1.4636      2.00000
    404       1.4779      2.00000
    405       1.4840      2.00000
    406       1.4947      2.00000
    407       1.5075      2.00000
    408       1.5637      2.00000
    409       1.5646      2.00000
    410       1.5730      2.00000
    411       1.5774      2.00000
    412       1.5862      2.00000
    413       1.5980      2.00000
    414       1.6027      2.00000
    415       1.6481      2.00000
    416       1.6546      2.00000
    417       1.6758      2.00000
    418       1.7013      2.00000
    419       1.7184      2.00000
    420       1.7353      2.00000
    421       1.7482      2.00000
    422       1.7703      2.00000
    423       1.7829      2.00000
    424       1.8204      2.00000
    425       1.8250      2.00000
    426       1.8735      2.00000
    427       1.9048      2.00000
    428       1.9081      2.00000
    429       1.9196      2.00000
    430       1.9841      2.00000
    431       1.9868      2.00000
    432       2.0012      2.00000
    433       6.7480      0.00000
    434       7.5283      0.00000
    435       7.7058      0.00000
    436       8.0849      0.00000
    437       8.1454      0.00000
    438       8.1606      0.00000
    439       8.1861      0.00000
    440       8.3564      0.00000
    441       8.4276      0.00000
    442       8.4952      0.00000
    443       8.5263      0.00000
    444       8.5605      0.00000
    445       8.5652      0.00000
    446       8.5797      0.00000
    447       8.5875      0.00000
    448       8.6228      0.00000
    449       8.6455      0.00000
    450       8.6815      0.00000
    451       8.7047      0.00000
    452       8.7268      0.00000
    453       8.7514      0.00000
    454       8.7597      0.00000
    455       8.8360      0.00000
    456       8.8479      0.00000
    457       8.8862      0.00000
    458       8.9109      0.00000
    459       8.9206      0.00000
    460       8.9309      0.00000
    461       8.9351      0.00000
    462       8.9469      0.00000
    463       8.9687      0.00000
    464       8.9830      0.00000
    465       8.9927      0.00000
    466       9.0110      0.00000
    467       9.0246      0.00000
    468       9.0462      0.00000
    469       9.0682      0.00000
    470       9.1313      0.00000
    471       9.1552      0.00000
    472       9.1590      0.00000
    473       9.1949      0.00000
    474       9.2049      0.00000
    475       9.2172      0.00000
    476       9.2311      0.00000
    477       9.2562      0.00000
    478       9.2669      0.00000
    479       9.2852      0.00000
    480       9.2923      0.00000
    481       9.3015      0.00000
    482       9.3127      0.00000
    483       9.3144      0.00000
    484       9.3330      0.00000
    485       9.3548      0.00000
    486       9.3805      0.00000
    487       9.4080      0.00000
    488       9.4400      0.00000
    489       9.4458      0.00000
    490       9.4564      0.00000
    491       9.4623      0.00000
    492       9.4822      0.00000
    493       9.4831      0.00000
    494       9.5007      0.00000
    495       9.5068      0.00000
    496       9.5194      0.00000
    497       9.5275      0.00000
    498       9.5433      0.00000
    499       9.5806      0.00000
    500       9.5947      0.00000
    501       9.5998      0.00000
    502       9.6235      0.00000
    503       9.6333      0.00000
    504       9.6412      0.00000
    505       9.6543      0.00000
    506       9.6723      0.00000
    507       9.6821      0.00000
    508       9.6971      0.00000
    509       9.7059      0.00000
    510       9.7278      0.00000
    511       9.7423      0.00000
    512       9.7542      0.00000
    513       9.7636      0.00000
    514       9.7753      0.00000
    515       9.7883      0.00000
    516       9.8128      0.00000
    517       9.8201      0.00000
    518       9.8313      0.00000
    519       9.8453      0.00000
    520       9.8525      0.00000
    521       9.8841      0.00000
    522       9.8854      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2542      2.00000
      2     -36.2497      2.00000
      3     -36.2178      2.00000
      4     -36.1984      2.00000
      5     -36.1484      2.00000
      6     -36.1082      2.00000
      7     -36.0939      2.00000
      8     -36.0714      2.00000
      9     -35.9942      2.00000
     10     -35.9222      2.00000
     11     -35.8398      2.00000
     12     -35.8340      2.00000
     13     -35.8295      2.00000
     14     -35.8120      2.00000
     15     -35.7697      2.00000
     16     -35.7372      2.00000
     17     -35.7042      2.00000
     18     -35.6932      2.00000
     19     -35.6872      2.00000
     20     -35.6849      2.00000
     21     -35.6510      2.00000
     22     -35.5789      2.00000
     23     -35.5735      2.00000
     24     -35.5601      2.00000
     25     -35.5093      2.00000
     26     -35.5050      2.00000
     27     -35.4972      2.00000
     28     -35.4523      2.00000
     29     -35.4468      2.00000
     30     -35.4387      2.00000
     31     -19.3645      2.00000
     32     -18.6559      2.00000
     33     -18.5136      2.00000
     34     -18.4741      2.00000
     35     -18.3942      2.00000
     36     -18.3252      2.00000
     37     -18.3194      2.00000
     38     -18.2637      2.00000
     39     -18.2297      2.00000
     40     -18.1867      2.00000
     41     -18.1276      2.00000
     42     -18.0931      2.00000
     43     -18.0651      2.00000
     44     -18.0400      2.00000
     45     -18.0095      2.00000
     46     -18.0039      2.00000
     47     -17.9748      2.00000
     48     -17.9120      2.00000
     49     -17.8599      2.00000
     50     -17.6310      2.00000
     51     -17.5961      2.00000
     52     -17.5427      2.00000
     53     -17.4714      2.00000
     54     -17.4577      2.00000
     55     -17.4402      2.00000
     56     -17.4133      2.00000
     57     -17.3857      2.00000
     58     -17.3607      2.00000
     59     -17.3455      2.00000
     60     -17.3128      2.00000
     61     -17.3020      2.00000
     62     -17.2942      2.00000
     63     -17.2814      2.00000
     64     -17.2576      2.00000
     65     -17.2432      2.00000
     66     -17.2163      2.00000
     67     -17.2074      2.00000
     68     -17.2007      2.00000
     69     -17.1811      2.00000
     70     -17.1699      2.00000
     71     -17.1613      2.00000
     72     -17.1493      2.00000
     73     -17.1193      2.00000
     74     -17.1176      2.00000
     75     -17.1046      2.00000
     76     -17.0941      2.00000
     77     -17.0782      2.00000
     78     -17.0702      2.00000
     79     -17.0580      2.00000
     80     -17.0562      2.00000
     81     -17.0392      2.00000
     82     -17.0310      2.00000
     83     -17.0208      2.00000
     84     -17.0166      2.00000
     85     -16.9895      2.00000
     86     -16.9788      2.00000
     87     -16.9736      2.00000
     88     -16.9602      2.00000
     89     -16.9526      2.00000
     90     -16.9425      2.00000
     91     -16.9350      2.00000
     92     -16.9318      2.00000
     93     -16.9136      2.00000
     94     -16.8963      2.00000
     95     -16.8916      2.00000
     96     -16.8805      2.00000
     97     -16.8757      2.00000
     98     -16.8601      2.00000
     99     -16.8576      2.00000
    100     -16.8401      2.00000
    101     -16.8290      2.00000
    102     -16.8220      2.00000
    103     -16.8082      2.00000
    104     -16.8031      2.00000
    105     -16.7986      2.00000
    106     -16.7790      2.00000
    107     -16.7701      2.00000
    108     -16.7680      2.00000
    109     -16.7535      2.00000
    110     -16.7457      2.00000
    111     -16.7407      2.00000
    112     -16.7301      2.00000
    113     -16.7220      2.00000
    114     -16.7122      2.00000
    115     -16.7060      2.00000
    116     -16.7043      2.00000
    117     -16.6950      2.00000
    118     -16.6786      2.00000
    119     -16.6672      2.00000
    120     -16.6395      2.00000
    121     -16.6334      2.00000
    122     -16.6234      2.00000
    123     -16.6080      2.00000
    124     -16.5966      2.00000
    125     -16.5907      2.00000
    126     -16.5848      2.00000
    127     -16.5802      2.00000
    128     -16.5658      2.00000
    129     -16.5517      2.00000
    130     -16.5502      2.00000
    131     -16.5366      2.00000
    132     -16.5069      2.00000
    133     -16.4788      2.00000
    134     -16.4583      2.00000
    135     -16.4406      2.00000
    136     -16.4134      2.00000
    137     -16.3985      2.00000
    138     -16.3733      2.00000
    139     -16.3510      2.00000
    140     -15.7325      2.00000
    141     -15.6776      2.00000
    142     -15.6262      2.00000
    143     -15.6084      2.00000
    144     -15.5255      2.00000
    145     -15.4953      2.00000
    146     -15.4759      2.00000
    147     -15.4550      2.00000
    148     -15.4285      2.00000
    149     -15.3996      2.00000
    150     -15.3715      2.00000
    151     -15.3654      2.00000
    152     -15.3597      2.00000
    153     -15.3454      2.00000
    154     -15.3279      2.00000
    155     -15.3140      2.00000
    156     -15.3007      2.00000
    157     -15.2850      2.00000
    158     -15.2522      2.00000
    159     -15.2401      2.00000
    160     -15.2252      2.00000
    161     -15.2089      2.00000
    162     -15.1978      2.00000
    163     -15.1862      2.00000
    164     -15.1834      2.00000
    165     -15.1792      2.00000
    166     -15.1614      2.00000
    167     -15.1454      2.00000
    168     -15.1362      2.00000
    169     -15.1218      2.00000
    170     -15.0968      2.00000
    171     -15.0800      2.00000
    172     -15.0771      2.00000
    173     -15.0561      2.00000
    174     -15.0504      2.00000
    175     -15.0416      2.00000
    176     -15.0193      2.00000
    177     -15.0105      2.00000
    178     -14.9890      2.00000
    179     -14.9769      2.00000
    180     -14.9612      2.00000
    181     -14.9352      2.00000
    182     -14.9217      2.00000
    183     -14.9184      2.00000
    184     -14.8980      2.00000
    185     -14.8910      2.00000
    186     -14.8726      2.00000
    187     -14.8591      2.00000
    188     -14.8462      2.00000
    189     -14.8307      2.00000
    190     -14.8000      2.00000
    191     -14.7789      2.00000
    192     -14.7634      2.00000
    193     -14.7410      2.00000
    194     -14.7133      2.00000
    195     -14.6060      2.00000
    196     -14.5812      2.00000
    197     -14.5235      2.00000
    198     -14.4638      2.00000
    199      -7.2918      2.00000
    200      -5.4056      2.00000
    201      -5.2877      2.00000
    202      -5.2062      2.00000
    203      -5.1076      2.00000
    204      -5.0611      2.00000
    205      -5.0095      2.00000
    206      -4.9844      2.00000
    207      -4.9629      2.00000
    208      -4.9249      2.00000
    209      -4.8871      2.00000
    210      -4.8086      2.00000
    211      -4.7948      2.00000
    212      -4.7555      2.00000
    213      -4.7046      2.00000
    214      -4.6811      2.00000
    215      -4.6629      2.00000
    216      -4.6094      2.00000
    217      -4.5420      2.00000
    218      -3.7632      2.00000
    219      -3.4162      2.00000
    220      -3.3934      2.00000
    221      -3.2741      2.00000
    222      -3.2027      2.00000
    223      -3.1315      2.00000
    224      -3.1162      2.00000
    225      -3.0916      2.00000
    226      -3.0689      2.00000
    227      -3.0578      2.00000
    228      -3.0110      2.00000
    229      -2.9856      2.00000
    230      -2.9667      2.00000
    231      -2.9599      2.00000
    232      -2.9287      2.00000
    233      -2.9195      2.00000
    234      -2.8952      2.00000
    235      -2.8578      2.00000
    236      -2.8025      2.00000
    237      -2.7925      2.00000
    238      -2.7762      2.00000
    239      -2.7672      2.00000
    240      -2.7541      2.00000
    241      -2.7415      2.00000
    242      -2.7331      2.00000
    243      -2.7130      2.00000
    244      -2.7007      2.00000
    245      -2.6823      2.00000
    246      -2.6672      2.00000
    247      -2.6487      2.00000
    248      -2.6401      2.00000
    249      -2.6281      2.00000
    250      -2.5943      2.00000
    251      -2.5909      2.00000
    252      -2.5761      2.00000
    253      -2.5556      2.00000
    254      -2.5350      2.00000
    255      -2.5174      2.00000
    256      -2.4967      2.00000
    257      -2.4883      2.00000
    258      -2.4635      2.00000
    259      -2.4456      2.00000
    260      -2.3969      2.00000
    261      -2.3837      2.00000
    262      -2.3737      2.00000
    263      -2.3489      2.00000
    264      -2.3346      2.00000
    265      -2.2825      2.00000
    266      -2.2704      2.00000
    267      -2.2354      2.00000
    268      -2.2255      2.00000
    269      -2.2054      2.00000
    270      -2.1756      2.00000
    271      -2.1477      2.00000
    272      -2.1216      2.00000
    273      -2.1057      2.00000
    274      -2.0956      2.00000
    275      -2.0604      2.00000
    276      -1.9774      2.00000
    277      -1.8464      2.00000
    278      -1.6588      2.00000
    279      -1.1989      2.00000
    280      -1.1493      2.00000
    281      -1.0714      2.00000
    282      -1.0501      2.00000
    283      -0.9762      2.00000
    284      -0.9689      2.00000
    285      -0.9388      2.00000
    286      -0.8623      2.00000
    287      -0.8363      2.00000
    288      -0.8172      2.00000
    289      -0.7980      2.00000
    290      -0.7757      2.00000
    291      -0.7486      2.00000
    292      -0.7349      2.00000
    293      -0.7196      2.00000
    294      -0.7044      2.00000
    295      -0.6927      2.00000
    296      -0.6694      2.00000
    297      -0.6555      2.00000
    298      -0.6369      2.00000
    299      -0.6133      2.00000
    300      -0.6016      2.00000
    301      -0.5980      2.00000
    302      -0.5651      2.00000
    303      -0.5481      2.00000
    304      -0.5380      2.00000
    305      -0.4950      2.00000
    306      -0.4919      2.00000
    307      -0.4698      2.00000
    308      -0.4541      2.00000
    309      -0.4338      2.00000
    310      -0.4202      2.00000
    311      -0.3953      2.00000
    312      -0.3709      2.00000
    313      -0.3638      2.00000
    314      -0.3544      2.00000
    315      -0.3410      2.00000
    316      -0.3342      2.00000
    317      -0.3068      2.00000
    318      -0.3002      2.00000
    319      -0.2917      2.00000
    320      -0.2852      2.00000
    321      -0.2622      2.00000
    322      -0.2364      2.00000
    323      -0.2276      2.00000
    324      -0.2243      2.00000
    325      -0.2104      2.00000
    326      -0.1915      2.00000
    327      -0.1760      2.00000
    328      -0.1481      2.00000
    329      -0.1430      2.00000
    330      -0.1253      2.00000
    331      -0.1185      2.00000
    332      -0.1074      2.00000
    333      -0.0688      2.00000
    334      -0.0605      2.00000
    335      -0.0432      2.00000
    336      -0.0032      2.00000
    337       0.0127      2.00000
    338       0.0153      2.00000
    339       0.0402      2.00000
    340       0.0507      2.00000
    341       0.0646      2.00000
    342       0.0904      2.00000
    343       0.0970      2.00000
    344       0.1255      2.00000
    345       0.1608      2.00000
    346       0.1744      2.00000
    347       0.2013      2.00000
    348       0.2215      2.00000
    349       0.2285      2.00000
    350       0.2452      2.00000
    351       0.2534      2.00000
    352       0.2823      2.00000
    353       0.3031      2.00000
    354       0.3316      2.00000
    355       0.3426      2.00000
    356       0.3738      2.00000
    357       0.4129      2.00000
    358       0.4224      2.00000
    359       0.4554      2.00000
    360       0.4700      2.00000
    361       0.4889      2.00000
    362       0.5256      2.00000
    363       0.5488      2.00000
    364       0.5670      2.00000
    365       0.6404      2.00000
    366       0.6771      2.00000
    367       0.6951      2.00000
    368       0.7153      2.00000
    369       0.7450      2.00000
    370       0.8055      2.00000
    371       0.8735      2.00000
    372       0.9149      2.00000
    373       0.9558      2.00000
    374       0.9846      2.00000
    375       1.0041      2.00000
    376       1.0400      2.00000
    377       1.0703      2.00000
    378       1.0891      2.00000
    379       1.1054      2.00000
    380       1.1165      2.00000
    381       1.1368      2.00000
    382       1.1602      2.00000
    383       1.1767      2.00000
    384       1.1858      2.00000
    385       1.2192      2.00000
    386       1.2247      2.00000
    387       1.2377      2.00000
    388       1.2507      2.00000
    389       1.2539      2.00000
    390       1.2680      2.00000
    391       1.2956      2.00000
    392       1.3066      2.00000
    393       1.3125      2.00000
    394       1.3184      2.00000
    395       1.3352      2.00000
    396       1.3577      2.00000
    397       1.3665      2.00000
    398       1.3928      2.00000
    399       1.3998      2.00000
    400       1.4159      2.00000
    401       1.4379      2.00000
    402       1.4438      2.00000
    403       1.4673      2.00000
    404       1.4738      2.00000
    405       1.4752      2.00000
    406       1.4910      2.00000
    407       1.5092      2.00000
    408       1.5176      2.00000
    409       1.5335      2.00000
    410       1.5367      2.00000
    411       1.5573      2.00000
    412       1.5711      2.00000
    413       1.5867      2.00000
    414       1.6020      2.00000
    415       1.6140      2.00000
    416       1.6230      2.00000
    417       1.6493      2.00000
    418       1.6661      2.00000
    419       1.6893      2.00000
    420       1.7094      2.00000
    421       1.7182      2.00000
    422       1.7337      2.00000
    423       1.7608      2.00000
    424       1.7747      2.00000
    425       1.7868      2.00000
    426       1.8054      2.00000
    427       1.8327      2.00000
    428       1.8797      2.00000
    429       1.9271      2.00000
    430       1.9563      2.00000
    431       1.9928      2.00000
    432       2.0371      2.00000
    433       7.1150      0.00000
    434       7.8903      0.00000
    435       7.9716      0.00000
    436       8.0580      0.00000
    437       8.1046      0.00000
    438       8.1812      0.00000
    439       8.2307      0.00000
    440       8.3006      0.00000
    441       8.3856      0.00000
    442       8.4603      0.00000
    443       8.4787      0.00000
    444       8.4923      0.00000
    445       8.5381      0.00000
    446       8.5668      0.00000
    447       8.5985      0.00000
    448       8.6041      0.00000
    449       8.6482      0.00000
    450       8.6845      0.00000
    451       8.7172      0.00000
    452       8.7311      0.00000
    453       8.7558      0.00000
    454       8.7958      0.00000
    455       8.8192      0.00000
    456       8.8274      0.00000
    457       8.8623      0.00000
    458       8.8792      0.00000
    459       8.8953      0.00000
    460       8.9112      0.00000
    461       8.9514      0.00000
    462       8.9721      0.00000
    463       9.0051      0.00000
    464       9.0131      0.00000
    465       9.0248      0.00000
    466       9.0281      0.00000
    467       9.0898      0.00000
    468       9.0973      0.00000
    469       9.1195      0.00000
    470       9.1310      0.00000
    471       9.1470      0.00000
    472       9.1661      0.00000
    473       9.1713      0.00000
    474       9.1963      0.00000
    475       9.2069      0.00000
    476       9.2229      0.00000
    477       9.2304      0.00000
    478       9.2543      0.00000
    479       9.2678      0.00000
    480       9.2799      0.00000
    481       9.2943      0.00000
    482       9.3119      0.00000
    483       9.3197      0.00000
    484       9.3378      0.00000
    485       9.3554      0.00000
    486       9.3641      0.00000
    487       9.3789      0.00000
    488       9.3917      0.00000
    489       9.3998      0.00000
    490       9.4114      0.00000
    491       9.4191      0.00000
    492       9.4454      0.00000
    493       9.4561      0.00000
    494       9.4625      0.00000
    495       9.4798      0.00000
    496       9.5137      0.00000
    497       9.5232      0.00000
    498       9.5364      0.00000
    499       9.5449      0.00000
    500       9.5599      0.00000
    501       9.5716      0.00000
    502       9.5858      0.00000
    503       9.6028      0.00000
    504       9.6080      0.00000
    505       9.6141      0.00000
    506       9.6335      0.00000
    507       9.6478      0.00000
    508       9.6657      0.00000
    509       9.6761      0.00000
    510       9.6865      0.00000
    511       9.7098      0.00000
    512       9.7190      0.00000
    513       9.7284      0.00000
    514       9.7486      0.00000
    515       9.7629      0.00000
    516       9.7658      0.00000
    517       9.7914      0.00000
    518       9.8152      0.00000
    519       9.8276      0.00000
    520       9.8288      0.00000
    521       9.8475      0.00000
    522       9.8860      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2542      2.00000
      2     -36.2498      2.00000
      3     -36.2178      2.00000
      4     -36.1984      2.00000
      5     -36.1484      2.00000
      6     -36.1082      2.00000
      7     -36.0939      2.00000
      8     -36.0714      2.00000
      9     -35.9942      2.00000
     10     -35.9222      2.00000
     11     -35.8398      2.00000
     12     -35.8340      2.00000
     13     -35.8295      2.00000
     14     -35.8120      2.00000
     15     -35.7697      2.00000
     16     -35.7372      2.00000
     17     -35.7042      2.00000
     18     -35.6932      2.00000
     19     -35.6872      2.00000
     20     -35.6849      2.00000
     21     -35.6510      2.00000
     22     -35.5789      2.00000
     23     -35.5735      2.00000
     24     -35.5601      2.00000
     25     -35.5093      2.00000
     26     -35.5050      2.00000
     27     -35.4972      2.00000
     28     -35.4523      2.00000
     29     -35.4468      2.00000
     30     -35.4387      2.00000
     31     -19.3637      2.00000
     32     -18.6515      2.00000
     33     -18.5415      2.00000
     34     -18.4525      2.00000
     35     -18.3778      2.00000
     36     -18.3480      2.00000
     37     -18.3289      2.00000
     38     -18.2488      2.00000
     39     -18.2240      2.00000
     40     -18.1914      2.00000
     41     -18.1353      2.00000
     42     -18.0935      2.00000
     43     -18.0563      2.00000
     44     -18.0345      2.00000
     45     -18.0100      2.00000
     46     -18.0010      2.00000
     47     -17.9781      2.00000
     48     -17.9237      2.00000
     49     -17.8548      2.00000
     50     -17.6228      2.00000
     51     -17.5989      2.00000
     52     -17.5348      2.00000
     53     -17.4684      2.00000
     54     -17.4553      2.00000
     55     -17.4373      2.00000
     56     -17.4219      2.00000
     57     -17.3851      2.00000
     58     -17.3645      2.00000
     59     -17.3376      2.00000
     60     -17.3173      2.00000
     61     -17.3048      2.00000
     62     -17.3000      2.00000
     63     -17.2784      2.00000
     64     -17.2567      2.00000
     65     -17.2379      2.00000
     66     -17.2219      2.00000
     67     -17.2120      2.00000
     68     -17.1940      2.00000
     69     -17.1882      2.00000
     70     -17.1804      2.00000
     71     -17.1583      2.00000
     72     -17.1389      2.00000
     73     -17.1178      2.00000
     74     -17.1154      2.00000
     75     -17.1045      2.00000
     76     -17.0956      2.00000
     77     -17.0810      2.00000
     78     -17.0670      2.00000
     79     -17.0623      2.00000
     80     -17.0537      2.00000
     81     -17.0439      2.00000
     82     -17.0251      2.00000
     83     -17.0153      2.00000
     84     -17.0106      2.00000
     85     -16.9961      2.00000
     86     -16.9897      2.00000
     87     -16.9784      2.00000
     88     -16.9722      2.00000
     89     -16.9581      2.00000
     90     -16.9547      2.00000
     91     -16.9351      2.00000
     92     -16.9292      2.00000
     93     -16.9057      2.00000
     94     -16.8946      2.00000
     95     -16.8830      2.00000
     96     -16.8776      2.00000
     97     -16.8679      2.00000
     98     -16.8590      2.00000
     99     -16.8502      2.00000
    100     -16.8388      2.00000
    101     -16.8307      2.00000
    102     -16.8163      2.00000
    103     -16.8093      2.00000
    104     -16.8012      2.00000
    105     -16.7972      2.00000
    106     -16.7851      2.00000
    107     -16.7771      2.00000
    108     -16.7685      2.00000
    109     -16.7595      2.00000
    110     -16.7522      2.00000
    111     -16.7440      2.00000
    112     -16.7387      2.00000
    113     -16.7168      2.00000
    114     -16.7106      2.00000
    115     -16.7075      2.00000
    116     -16.7027      2.00000
    117     -16.6918      2.00000
    118     -16.6761      2.00000
    119     -16.6631      2.00000
    120     -16.6381      2.00000
    121     -16.6312      2.00000
    122     -16.6249      2.00000
    123     -16.6086      2.00000
    124     -16.5958      2.00000
    125     -16.5886      2.00000
    126     -16.5855      2.00000
    127     -16.5801      2.00000
    128     -16.5638      2.00000
    129     -16.5532      2.00000
    130     -16.5487      2.00000
    131     -16.5352      2.00000
    132     -16.5038      2.00000
    133     -16.4811      2.00000
    134     -16.4610      2.00000
    135     -16.4412      2.00000
    136     -16.4102      2.00000
    137     -16.3992      2.00000
    138     -16.3774      2.00000
    139     -16.3481      2.00000
    140     -15.7156      2.00000
    141     -15.6819      2.00000
    142     -15.6238      2.00000
    143     -15.6030      2.00000
    144     -15.5268      2.00000
    145     -15.4990      2.00000
    146     -15.4870      2.00000
    147     -15.4489      2.00000
    148     -15.4275      2.00000
    149     -15.4025      2.00000
    150     -15.3829      2.00000
    151     -15.3679      2.00000
    152     -15.3580      2.00000
    153     -15.3459      2.00000
    154     -15.3322      2.00000
    155     -15.3165      2.00000
    156     -15.2968      2.00000
    157     -15.2824      2.00000
    158     -15.2539      2.00000
    159     -15.2463      2.00000
    160     -15.2147      2.00000
    161     -15.2098      2.00000
    162     -15.1932      2.00000
    163     -15.1900      2.00000
    164     -15.1866      2.00000
    165     -15.1740      2.00000
    166     -15.1541      2.00000
    167     -15.1479      2.00000
    168     -15.1398      2.00000
    169     -15.1154      2.00000
    170     -15.1027      2.00000
    171     -15.0933      2.00000
    172     -15.0741      2.00000
    173     -15.0573      2.00000
    174     -15.0495      2.00000
    175     -15.0392      2.00000
    176     -15.0116      2.00000
    177     -15.0021      2.00000
    178     -14.9902      2.00000
    179     -14.9771      2.00000
    180     -14.9571      2.00000
    181     -14.9409      2.00000
    182     -14.9253      2.00000
    183     -14.9140      2.00000
    184     -14.9004      2.00000
    185     -14.8962      2.00000
    186     -14.8704      2.00000
    187     -14.8585      2.00000
    188     -14.8445      2.00000
    189     -14.8363      2.00000
    190     -14.7951      2.00000
    191     -14.7751      2.00000
    192     -14.7680      2.00000
    193     -14.7409      2.00000
    194     -14.7132      2.00000
    195     -14.6059      2.00000
    196     -14.5827      2.00000
    197     -14.5232      2.00000
    198     -14.4638      2.00000
    199      -7.2916      2.00000
    200      -5.3828      2.00000
    201      -5.2812      2.00000
    202      -5.2441      2.00000
    203      -5.1133      2.00000
    204      -5.0557      2.00000
    205      -5.0162      2.00000
    206      -4.9787      2.00000
    207      -4.9460      2.00000
    208      -4.9326      2.00000
    209      -4.8905      2.00000
    210      -4.8041      2.00000
    211      -4.7964      2.00000
    212      -4.7523      2.00000
    213      -4.7020      2.00000
    214      -4.6800      2.00000
    215      -4.6652      2.00000
    216      -4.6123      2.00000
    217      -4.5422      2.00000
    218      -3.6896      2.00000
    219      -3.4947      2.00000
    220      -3.3753      2.00000
    221      -3.2638      2.00000
    222      -3.2349      2.00000
    223      -3.1344      2.00000
    224      -3.1194      2.00000
    225      -3.0970      2.00000
    226      -3.0576      2.00000
    227      -3.0517      2.00000
    228      -3.0091      2.00000
    229      -2.9906      2.00000
    230      -2.9691      2.00000
    231      -2.9677      2.00000
    232      -2.9599      2.00000
    233      -2.9103      2.00000
    234      -2.8905      2.00000
    235      -2.8767      2.00000
    236      -2.8055      2.00000
    237      -2.7902      2.00000
    238      -2.7835      2.00000
    239      -2.7478      2.00000
    240      -2.7408      2.00000
    241      -2.7313      2.00000
    242      -2.7184      2.00000
    243      -2.7119      2.00000
    244      -2.6996      2.00000
    245      -2.6901      2.00000
    246      -2.6789      2.00000
    247      -2.6597      2.00000
    248      -2.6428      2.00000
    249      -2.6209      2.00000
    250      -2.6126      2.00000
    251      -2.5945      2.00000
    252      -2.5621      2.00000
    253      -2.5501      2.00000
    254      -2.5392      2.00000
    255      -2.5184      2.00000
    256      -2.4967      2.00000
    257      -2.4824      2.00000
    258      -2.4616      2.00000
    259      -2.4450      2.00000
    260      -2.3978      2.00000
    261      -2.3904      2.00000
    262      -2.3784      2.00000
    263      -2.3415      2.00000
    264      -2.3331      2.00000
    265      -2.2951      2.00000
    266      -2.2722      2.00000
    267      -2.2286      2.00000
    268      -2.2201      2.00000
    269      -2.1909      2.00000
    270      -2.1805      2.00000
    271      -2.1473      2.00000
    272      -2.1275      2.00000
    273      -2.0994      2.00000
    274      -2.0781      2.00000
    275      -2.0622      2.00000
    276      -1.9778      2.00000
    277      -1.8349      2.00000
    278      -1.6583      2.00000
    279      -1.1987      2.00000
    280      -1.1468      2.00000
    281      -1.0753      2.00000
    282      -1.0522      2.00000
    283      -0.9846      2.00000
    284      -0.9422      2.00000
    285      -0.9379      2.00000
    286      -0.8882      2.00000
    287      -0.8479      2.00000
    288      -0.8163      2.00000
    289      -0.7980      2.00000
    290      -0.7752      2.00000
    291      -0.7448      2.00000
    292      -0.7289      2.00000
    293      -0.7173      2.00000
    294      -0.7017      2.00000
    295      -0.6818      2.00000
    296      -0.6594      2.00000
    297      -0.6454      2.00000
    298      -0.6383      2.00000
    299      -0.6244      2.00000
    300      -0.6127      2.00000
    301      -0.5846      2.00000
    302      -0.5600      2.00000
    303      -0.5371      2.00000
    304      -0.5360      2.00000
    305      -0.5304      2.00000
    306      -0.4840      2.00000
    307      -0.4725      2.00000
    308      -0.4601      2.00000
    309      -0.4419      2.00000
    310      -0.4314      2.00000
    311      -0.3986      2.00000
    312      -0.3897      2.00000
    313      -0.3652      2.00000
    314      -0.3527      2.00000
    315      -0.3400      2.00000
    316      -0.3196      2.00000
    317      -0.3138      2.00000
    318      -0.3009      2.00000
    319      -0.2879      2.00000
    320      -0.2685      2.00000
    321      -0.2649      2.00000
    322      -0.2333      2.00000
    323      -0.2288      2.00000
    324      -0.2222      2.00000
    325      -0.2083      2.00000
    326      -0.2009      2.00000
    327      -0.1723      2.00000
    328      -0.1559      2.00000
    329      -0.1381      2.00000
    330      -0.1271      2.00000
    331      -0.1134      2.00000
    332      -0.0963      2.00000
    333      -0.0670      2.00000
    334      -0.0540      2.00000
    335      -0.0248      2.00000
    336      -0.0092      2.00000
    337      -0.0021      2.00000
    338       0.0122      2.00000
    339       0.0335      2.00000
    340       0.0534      2.00000
    341       0.0625      2.00000
    342       0.0787      2.00000
    343       0.0985      2.00000
    344       0.1350      2.00000
    345       0.1691      2.00000
    346       0.1734      2.00000
    347       0.1885      2.00000
    348       0.2147      2.00000
    349       0.2268      2.00000
    350       0.2520      2.00000
    351       0.2529      2.00000
    352       0.2829      2.00000
    353       0.3043      2.00000
    354       0.3287      2.00000
    355       0.3401      2.00000
    356       0.3806      2.00000
    357       0.4065      2.00000
    358       0.4218      2.00000
    359       0.4490      2.00000
    360       0.4760      2.00000
    361       0.4854      2.00000
    362       0.5166      2.00000
    363       0.5502      2.00000
    364       0.5673      2.00000
    365       0.6377      2.00000
    366       0.6748      2.00000
    367       0.6930      2.00000
    368       0.7193      2.00000
    369       0.7436      2.00000
    370       0.8052      2.00000
    371       0.8883      2.00000
    372       0.9255      2.00000
    373       0.9598      2.00000
    374       0.9923      2.00000
    375       1.0217      2.00000
    376       1.0594      2.00000
    377       1.0682      2.00000
    378       1.0820      2.00000
    379       1.0993      2.00000
    380       1.1137      2.00000
    381       1.1235      2.00000
    382       1.1505      2.00000
    383       1.1761      2.00000
    384       1.2035      2.00000
    385       1.2083      2.00000
    386       1.2207      2.00000
    387       1.2298      2.00000
    388       1.2445      2.00000
    389       1.2583      2.00000
    390       1.2677      2.00000
    391       1.2818      2.00000
    392       1.2988      2.00000
    393       1.3184      2.00000
    394       1.3328      2.00000
    395       1.3489      2.00000
    396       1.3551      2.00000
    397       1.3778      2.00000
    398       1.3934      2.00000
    399       1.4042      2.00000
    400       1.4170      2.00000
    401       1.4383      2.00000
    402       1.4464      2.00000
    403       1.4478      2.00000
    404       1.4668      2.00000
    405       1.4810      2.00000
    406       1.4941      2.00000
    407       1.5022      2.00000
    408       1.5096      2.00000
    409       1.5185      2.00000
    410       1.5395      2.00000
    411       1.5563      2.00000
    412       1.5744      2.00000
    413       1.6008      2.00000
    414       1.6041      2.00000
    415       1.6167      2.00000
    416       1.6233      2.00000
    417       1.6472      2.00000
    418       1.6703      2.00000
    419       1.6855      2.00000
    420       1.7116      2.00000
    421       1.7242      2.00000
    422       1.7309      2.00000
    423       1.7530      2.00000
    424       1.7782      2.00000
    425       1.7951      2.00000
    426       1.8066      2.00000
    427       1.8301      2.00000
    428       1.8787      2.00000
    429       1.9270      2.00000
    430       1.9566      2.00000
    431       1.9928      2.00000
    432       2.0358      2.00000
    433       7.1155      0.00000
    434       7.8450      0.00000
    435       7.9658      0.00000
    436       8.0658      0.00000
    437       8.1087      0.00000
    438       8.1863      0.00000
    439       8.2461      0.00000
    440       8.2972      0.00000
    441       8.3977      0.00000
    442       8.4472      0.00000
    443       8.4737      0.00000
    444       8.4852      0.00000
    445       8.5313      0.00000
    446       8.5764      0.00000
    447       8.6219      0.00000
    448       8.6257      0.00000
    449       8.6588      0.00000
    450       8.6894      0.00000
    451       8.7259      0.00000
    452       8.7528      0.00000
    453       8.7697      0.00000
    454       8.7847      0.00000
    455       8.8115      0.00000
    456       8.8316      0.00000
    457       8.8720      0.00000
    458       8.8847      0.00000
    459       8.9095      0.00000
    460       8.9272      0.00000
    461       8.9418      0.00000
    462       8.9529      0.00000
    463       8.9958      0.00000
    464       9.0100      0.00000
    465       9.0285      0.00000
    466       9.0300      0.00000
    467       9.0623      0.00000
    468       9.0989      0.00000
    469       9.1102      0.00000
    470       9.1353      0.00000
    471       9.1503      0.00000
    472       9.1604      0.00000
    473       9.1688      0.00000
    474       9.1892      0.00000
    475       9.1991      0.00000
    476       9.2185      0.00000
    477       9.2254      0.00000
    478       9.2370      0.00000
    479       9.2679      0.00000
    480       9.2800      0.00000
    481       9.2930      0.00000
    482       9.3016      0.00000
    483       9.3193      0.00000
    484       9.3408      0.00000
    485       9.3522      0.00000
    486       9.3614      0.00000
    487       9.3693      0.00000
    488       9.3808      0.00000
    489       9.4071      0.00000
    490       9.4221      0.00000
    491       9.4306      0.00000
    492       9.4462      0.00000
    493       9.4565      0.00000
    494       9.4793      0.00000
    495       9.4983      0.00000
    496       9.5151      0.00000
    497       9.5206      0.00000
    498       9.5364      0.00000
    499       9.5436      0.00000
    500       9.5559      0.00000
    501       9.5721      0.00000
    502       9.5819      0.00000
    503       9.5979      0.00000
    504       9.6028      0.00000
    505       9.6165      0.00000
    506       9.6290      0.00000
    507       9.6496      0.00000
    508       9.6654      0.00000
    509       9.6689      0.00000
    510       9.6840      0.00000
    511       9.6958      0.00000
    512       9.7162      0.00000
    513       9.7302      0.00000
    514       9.7387      0.00000
    515       9.7474      0.00000
    516       9.7683      0.00000
    517       9.8129      0.00000
    518       9.8170      0.00000
    519       9.8287      0.00000
    520       9.8492      0.00000
    521       9.8598      0.00000
    522       9.8763      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2542      2.00000
      2     -36.2497      2.00000
      3     -36.2178      2.00000
      4     -36.1984      2.00000
      5     -36.1484      2.00000
      6     -36.1082      2.00000
      7     -36.0939      2.00000
      8     -36.0714      2.00000
      9     -35.9942      2.00000
     10     -35.9222      2.00000
     11     -35.8398      2.00000
     12     -35.8340      2.00000
     13     -35.8295      2.00000
     14     -35.8120      2.00000
     15     -35.7697      2.00000
     16     -35.7372      2.00000
     17     -35.7042      2.00000
     18     -35.6932      2.00000
     19     -35.6872      2.00000
     20     -35.6849      2.00000
     21     -35.6510      2.00000
     22     -35.5789      2.00000
     23     -35.5735      2.00000
     24     -35.5601      2.00000
     25     -35.5093      2.00000
     26     -35.5050      2.00000
     27     -35.4972      2.00000
     28     -35.4523      2.00000
     29     -35.4468      2.00000
     30     -35.4387      2.00000
     31     -19.3625      2.00000
     32     -18.6455      2.00000
     33     -18.5465      2.00000
     34     -18.4551      2.00000
     35     -18.3988      2.00000
     36     -18.3354      2.00000
     37     -18.3041      2.00000
     38     -18.2650      2.00000
     39     -18.2211      2.00000
     40     -18.1979      2.00000
     41     -18.1398      2.00000
     42     -18.0924      2.00000
     43     -18.0430      2.00000
     44     -18.0366      2.00000
     45     -18.0147      2.00000
     46     -18.0095      2.00000
     47     -17.9808      2.00000
     48     -17.9191      2.00000
     49     -17.8553      2.00000
     50     -17.6359      2.00000
     51     -17.5928      2.00000
     52     -17.4834      2.00000
     53     -17.4728      2.00000
     54     -17.4585      2.00000
     55     -17.4425      2.00000
     56     -17.4282      2.00000
     57     -17.3840      2.00000
     58     -17.3699      2.00000
     59     -17.3408      2.00000
     60     -17.3368      2.00000
     61     -17.3173      2.00000
     62     -17.2900      2.00000
     63     -17.2732      2.00000
     64     -17.2483      2.00000
     65     -17.2360      2.00000
     66     -17.2259      2.00000
     67     -17.2115      2.00000
     68     -17.1915      2.00000
     69     -17.1884      2.00000
     70     -17.1652      2.00000
     71     -17.1633      2.00000
     72     -17.1534      2.00000
     73     -17.1396      2.00000
     74     -17.1206      2.00000
     75     -17.1038      2.00000
     76     -17.0851      2.00000
     77     -17.0789      2.00000
     78     -17.0669      2.00000
     79     -17.0612      2.00000
     80     -17.0451      2.00000
     81     -17.0371      2.00000
     82     -17.0262      2.00000
     83     -17.0208      2.00000
     84     -16.9983      2.00000
     85     -16.9854      2.00000
     86     -16.9840      2.00000
     87     -16.9771      2.00000
     88     -16.9670      2.00000
     89     -16.9561      2.00000
     90     -16.9446      2.00000
     91     -16.9396      2.00000
     92     -16.9258      2.00000
     93     -16.9203      2.00000
     94     -16.9194      2.00000
     95     -16.8845      2.00000
     96     -16.8824      2.00000
     97     -16.8688      2.00000
     98     -16.8597      2.00000
     99     -16.8478      2.00000
    100     -16.8413      2.00000
    101     -16.8347      2.00000
    102     -16.8249      2.00000
    103     -16.8066      2.00000
    104     -16.7994      2.00000
    105     -16.7884      2.00000
    106     -16.7817      2.00000
    107     -16.7731      2.00000
    108     -16.7694      2.00000
    109     -16.7577      2.00000
    110     -16.7509      2.00000
    111     -16.7423      2.00000
    112     -16.7356      2.00000
    113     -16.7203      2.00000
    114     -16.7116      2.00000
    115     -16.7069      2.00000
    116     -16.7021      2.00000
    117     -16.6869      2.00000
    118     -16.6744      2.00000
    119     -16.6679      2.00000
    120     -16.6412      2.00000
    121     -16.6305      2.00000
    122     -16.6258      2.00000
    123     -16.6083      2.00000
    124     -16.6001      2.00000
    125     -16.5915      2.00000
    126     -16.5847      2.00000
    127     -16.5787      2.00000
    128     -16.5651      2.00000
    129     -16.5524      2.00000
    130     -16.5491      2.00000
    131     -16.5358      2.00000
    132     -16.5053      2.00000
    133     -16.4801      2.00000
    134     -16.4570      2.00000
    135     -16.4401      2.00000
    136     -16.4109      2.00000
    137     -16.4006      2.00000
    138     -16.3751      2.00000
    139     -16.3498      2.00000
    140     -15.7318      2.00000
    141     -15.6711      2.00000
    142     -15.6339      2.00000
    143     -15.5786      2.00000
    144     -15.5280      2.00000
    145     -15.4878      2.00000
    146     -15.4818      2.00000
    147     -15.4542      2.00000
    148     -15.4451      2.00000
    149     -15.4023      2.00000
    150     -15.3909      2.00000
    151     -15.3733      2.00000
    152     -15.3404      2.00000
    153     -15.3365      2.00000
    154     -15.3232      2.00000
    155     -15.3152      2.00000
    156     -15.3093      2.00000
    157     -15.2837      2.00000
    158     -15.2520      2.00000
    159     -15.2429      2.00000
    160     -15.2200      2.00000
    161     -15.2146      2.00000
    162     -15.2031      2.00000
    163     -15.1923      2.00000
    164     -15.1770      2.00000
    165     -15.1745      2.00000
    166     -15.1608      2.00000
    167     -15.1479      2.00000
    168     -15.1357      2.00000
    169     -15.1103      2.00000
    170     -15.0967      2.00000
    171     -15.0907      2.00000
    172     -15.0810      2.00000
    173     -15.0537      2.00000
    174     -15.0516      2.00000
    175     -15.0460      2.00000
    176     -15.0112      2.00000
    177     -15.0048      2.00000
    178     -14.9925      2.00000
    179     -14.9765      2.00000
    180     -14.9571      2.00000
    181     -14.9386      2.00000
    182     -14.9253      2.00000
    183     -14.9127      2.00000
    184     -14.8962      2.00000
    185     -14.8916      2.00000
    186     -14.8756      2.00000
    187     -14.8579      2.00000
    188     -14.8449      2.00000
    189     -14.8328      2.00000
    190     -14.7999      2.00000
    191     -14.7765      2.00000
    192     -14.7653      2.00000
    193     -14.7416      2.00000
    194     -14.7138      2.00000
    195     -14.6051      2.00000
    196     -14.5886      2.00000
    197     -14.5231      2.00000
    198     -14.4641      2.00000
    199      -7.2916      2.00000
    200      -5.3937      2.00000
    201      -5.3003      2.00000
    202      -5.2021      2.00000
    203      -5.1122      2.00000
    204      -5.0587      2.00000
    205      -4.9998      2.00000
    206      -4.9903      2.00000
    207      -4.9561      2.00000
    208      -4.9300      2.00000
    209      -4.8886      2.00000
    210      -4.8047      2.00000
    211      -4.7911      2.00000
    212      -4.7594      2.00000
    213      -4.7060      2.00000
    214      -4.6821      2.00000
    215      -4.6624      2.00000
    216      -4.6076      2.00000
    217      -4.5424      2.00000
    218      -3.6709      2.00000
    219      -3.4998      2.00000
    220      -3.3704      2.00000
    221      -3.2569      2.00000
    222      -3.2221      2.00000
    223      -3.1316      2.00000
    224      -3.1221      2.00000
    225      -3.0805      2.00000
    226      -3.0601      2.00000
    227      -3.0404      2.00000
    228      -3.0091      2.00000
    229      -2.9791      2.00000
    230      -2.9675      2.00000
    231      -2.9614      2.00000
    232      -2.9417      2.00000
    233      -2.9346      2.00000
    234      -2.8901      2.00000
    235      -2.8628      2.00000
    236      -2.8455      2.00000
    237      -2.8009      2.00000
    238      -2.7876      2.00000
    239      -2.7624      2.00000
    240      -2.7461      2.00000
    241      -2.7352      2.00000
    242      -2.7285      2.00000
    243      -2.7197      2.00000
    244      -2.7157      2.00000
    245      -2.6813      2.00000
    246      -2.6681      2.00000
    247      -2.6546      2.00000
    248      -2.6315      2.00000
    249      -2.6261      2.00000
    250      -2.6067      2.00000
    251      -2.5935      2.00000
    252      -2.5672      2.00000
    253      -2.5480      2.00000
    254      -2.5470      2.00000
    255      -2.5187      2.00000
    256      -2.5012      2.00000
    257      -2.4814      2.00000
    258      -2.4446      2.00000
    259      -2.4323      2.00000
    260      -2.4038      2.00000
    261      -2.3933      2.00000
    262      -2.3847      2.00000
    263      -2.3499      2.00000
    264      -2.3320      2.00000
    265      -2.2912      2.00000
    266      -2.2721      2.00000
    267      -2.2447      2.00000
    268      -2.2282      2.00000
    269      -2.2091      2.00000
    270      -2.1772      2.00000
    271      -2.1463      2.00000
    272      -2.1372      2.00000
    273      -2.1126      2.00000
    274      -2.0920      2.00000
    275      -2.0472      2.00000
    276      -1.9805      2.00000
    277      -1.8509      2.00000
    278      -1.6597      2.00000
    279      -1.2142      2.00000
    280      -1.1287      2.00000
    281      -1.0467      2.00000
    282      -1.0440      2.00000
    283      -0.9908      2.00000
    284      -0.9606      2.00000
    285      -0.9388      2.00000
    286      -0.8705      2.00000
    287      -0.8441      2.00000
    288      -0.8087      2.00000
    289      -0.7887      2.00000
    290      -0.7771      2.00000
    291      -0.7593      2.00000
    292      -0.7281      2.00000
    293      -0.7145      2.00000
    294      -0.7030      2.00000
    295      -0.6994      2.00000
    296      -0.6779      2.00000
    297      -0.6611      2.00000
    298      -0.6242      2.00000
    299      -0.6209      2.00000
    300      -0.6169      2.00000
    301      -0.6015      2.00000
    302      -0.5642      2.00000
    303      -0.5474      2.00000
    304      -0.5319      2.00000
    305      -0.5158      2.00000
    306      -0.4915      2.00000
    307      -0.4602      2.00000
    308      -0.4471      2.00000
    309      -0.4351      2.00000
    310      -0.4245      2.00000
    311      -0.3867      2.00000
    312      -0.3752      2.00000
    313      -0.3627      2.00000
    314      -0.3476      2.00000
    315      -0.3432      2.00000
    316      -0.3132      2.00000
    317      -0.3068      2.00000
    318      -0.3011      2.00000
    319      -0.2875      2.00000
    320      -0.2792      2.00000
    321      -0.2671      2.00000
    322      -0.2359      2.00000
    323      -0.2271      2.00000
    324      -0.2129      2.00000
    325      -0.2057      2.00000
    326      -0.1908      2.00000
    327      -0.1782      2.00000
    328      -0.1554      2.00000
    329      -0.1375      2.00000
    330      -0.1302      2.00000
    331      -0.1150      2.00000
    332      -0.1079      2.00000
    333      -0.0879      2.00000
    334      -0.0618      2.00000
    335      -0.0339      2.00000
    336      -0.0065      2.00000
    337       0.0043      2.00000
    338       0.0174      2.00000
    339       0.0517      2.00000
    340       0.0593      2.00000
    341       0.0684      2.00000
    342       0.0876      2.00000
    343       0.1027      2.00000
    344       0.1295      2.00000
    345       0.1545      2.00000
    346       0.1827      2.00000
    347       0.2096      2.00000
    348       0.2157      2.00000
    349       0.2186      2.00000
    350       0.2462      2.00000
    351       0.2579      2.00000
    352       0.2832      2.00000
    353       0.3011      2.00000
    354       0.3357      2.00000
    355       0.3420      2.00000
    356       0.3809      2.00000
    357       0.4097      2.00000
    358       0.4139      2.00000
    359       0.4455      2.00000
    360       0.4747      2.00000
    361       0.4935      2.00000
    362       0.5243      2.00000
    363       0.5454      2.00000
    364       0.5636      2.00000
    365       0.6395      2.00000
    366       0.6731      2.00000
    367       0.6970      2.00000
    368       0.7190      2.00000
    369       0.7201      2.00000
    370       0.8697      2.00000
    371       0.8888      2.00000
    372       0.9166      2.00000
    373       0.9588      2.00000
    374       1.0034      2.00000
    375       1.0196      2.00000
    376       1.0302      2.00000
    377       1.0699      2.00000
    378       1.0730      2.00000
    379       1.0859      2.00000
    380       1.1180      2.00000
    381       1.1348      2.00000
    382       1.1610      2.00000
    383       1.1800      2.00000
    384       1.2047      2.00000
    385       1.2093      2.00000
    386       1.2142      2.00000
    387       1.2266      2.00000
    388       1.2400      2.00000
    389       1.2605      2.00000
    390       1.2708      2.00000
    391       1.2820      2.00000
    392       1.3055      2.00000
    393       1.3152      2.00000
    394       1.3290      2.00000
    395       1.3555      2.00000
    396       1.3672      2.00000
    397       1.3852      2.00000
    398       1.3973      2.00000
    399       1.4033      2.00000
    400       1.4097      2.00000
    401       1.4169      2.00000
    402       1.4359      2.00000
    403       1.4426      2.00000
    404       1.4570      2.00000
    405       1.4769      2.00000
    406       1.4843      2.00000
    407       1.4926      2.00000
    408       1.5131      2.00000
    409       1.5248      2.00000
    410       1.5533      2.00000
    411       1.5653      2.00000
    412       1.5679      2.00000
    413       1.5960      2.00000
    414       1.6046      2.00000
    415       1.6122      2.00000
    416       1.6172      2.00000
    417       1.6548      2.00000
    418       1.6665      2.00000
    419       1.6879      2.00000
    420       1.7107      2.00000
    421       1.7192      2.00000
    422       1.7308      2.00000
    423       1.7586      2.00000
    424       1.7749      2.00000
    425       1.7970      2.00000
    426       1.8053      2.00000
    427       1.8318      2.00000
    428       1.8794      2.00000
    429       1.9277      2.00000
    430       1.9593      2.00000
    431       1.9914      2.00000
    432       2.0354      2.00000
    433       7.0681      0.00000
    434       7.8924      0.00000
    435       7.9550      0.00000
    436       8.0511      0.00000
    437       8.0988      0.00000
    438       8.1591      0.00000
    439       8.2664      0.00000
    440       8.3322      0.00000
    441       8.3983      0.00000
    442       8.4758      0.00000
    443       8.4933      0.00000
    444       8.5091      0.00000
    445       8.5445      0.00000
    446       8.5657      0.00000
    447       8.5942      0.00000
    448       8.6215      0.00000
    449       8.6467      0.00000
    450       8.6650      0.00000
    451       8.6802      0.00000
    452       8.7288      0.00000
    453       8.7532      0.00000
    454       8.7977      0.00000
    455       8.8255      0.00000
    456       8.8349      0.00000
    457       8.8623      0.00000
    458       8.8784      0.00000
    459       8.9017      0.00000
    460       8.9320      0.00000
    461       8.9566      0.00000
    462       8.9780      0.00000
    463       9.0012      0.00000
    464       9.0062      0.00000
    465       9.0203      0.00000
    466       9.0447      0.00000
    467       9.0683      0.00000
    468       9.1019      0.00000
    469       9.1113      0.00000
    470       9.1203      0.00000
    471       9.1444      0.00000
    472       9.1613      0.00000
    473       9.1701      0.00000
    474       9.1996      0.00000
    475       9.2084      0.00000
    476       9.2226      0.00000
    477       9.2296      0.00000
    478       9.2428      0.00000
    479       9.2543      0.00000
    480       9.2701      0.00000
    481       9.2837      0.00000
    482       9.2930      0.00000
    483       9.3242      0.00000
    484       9.3307      0.00000
    485       9.3490      0.00000
    486       9.3616      0.00000
    487       9.3672      0.00000
    488       9.3844      0.00000
    489       9.3978      0.00000
    490       9.4205      0.00000
    491       9.4263      0.00000
    492       9.4386      0.00000
    493       9.4696      0.00000
    494       9.4768      0.00000
    495       9.4941      0.00000
    496       9.5058      0.00000
    497       9.5217      0.00000
    498       9.5439      0.00000
    499       9.5492      0.00000
    500       9.5629      0.00000
    501       9.5774      0.00000
    502       9.5829      0.00000
    503       9.5989      0.00000
    504       9.6128      0.00000
    505       9.6165      0.00000
    506       9.6313      0.00000
    507       9.6522      0.00000
    508       9.6644      0.00000
    509       9.6858      0.00000
    510       9.7009      0.00000
    511       9.7117      0.00000
    512       9.7194      0.00000
    513       9.7237      0.00000
    514       9.7530      0.00000
    515       9.7592      0.00000
    516       9.7802      0.00000
    517       9.7948      0.00000
    518       9.8183      0.00000
    519       9.8336      0.00000
    520       9.8513      0.00000
    521       9.8570      0.00000
    522       9.8704      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.037  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.07
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16917.33755-16798.07278-15838.12476    43.18651   -14.02344   -44.92655
  Hartree  5575.28332  5623.71236  6104.51416    17.21876     3.03779   -19.37664
  E(xc)   -4053.65905 -4053.12408 -4048.83071     0.18605    -0.21050    -0.09493
  Local   -1934.12035 -2080.37379 -3471.56905   -49.48239    -0.27609    58.02346
  n-local -2183.59878 -2182.72129 -2199.64700     1.45654     0.79494    -0.51197
  augment  1164.22815  1162.72618  1165.71664    -0.91627     0.61957     0.49416
  Kinetic 15136.75442 15112.43204 15073.75850   -15.96577     9.38840     5.94387
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.54636   -51.51787   -50.27874    -4.31657    -0.66932    -0.44859
  in kB     -47.47218   -50.37794   -49.16622    -4.22106    -0.65451    -0.43866
  external pressure =      -49.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.390E+01 0.968E+02   -.113E+03 0.562E+01 -.123E+03   0.178E+02 -.952E+01 0.266E+02   0.129E-03 -.669E-05 0.341E-03
   0.103E+03 -.116E+01 0.108E+03   -.123E+03 0.858E+01 -.134E+03   0.204E+02 -.743E+01 0.264E+02   -.275E-03 0.471E-04 -.349E-04
   0.106E+03 0.175E+01 0.904E+02   -.123E+03 0.816E+01 -.116E+03   0.177E+02 -.990E+01 0.255E+02   0.690E-03 0.133E-03 -.339E-03
   -.899E+02 0.674E+00 -.976E+02   0.106E+03 -.120E+02 0.124E+03   -.162E+02 0.113E+02 -.266E+02   0.182E-03 -.171E-03 0.102E-02
   -.107E+03 -.473E+01 -.103E+03   0.125E+03 -.446E+01 0.131E+03   -.188E+02 0.919E+01 -.274E+02   -.151E-02 0.907E-04 -.242E-02
   -.887E+02 -.203E+01 -.104E+03   0.105E+03 -.856E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.764E-04 -.104E-03 0.537E-03
   -.501E+02 0.791E+02 0.968E+02   0.510E+02 -.990E+02 -.123E+03   -.889E+00 0.199E+02 0.266E+02   -.491E-04 0.118E-03 0.370E-03
   -.597E+02 0.839E+02 0.106E+03   0.639E+02 -.105E+03 -.133E+03   -.417E+01 0.210E+02 0.268E+02   0.797E-04 -.344E-03 -.163E-03
   -.565E+02 0.899E+02 0.862E+02   0.570E+02 -.110E+03 -.111E+03   -.579E+00 0.204E+02 0.250E+02   -.267E-03 0.440E-03 -.450E-03
   0.448E+02 -.736E+02 -.914E+02   -.432E+02 0.931E+02 0.118E+03   -.162E+01 -.195E+02 -.264E+02   0.333E-04 0.350E-03 0.129E-02
   0.657E+02 -.846E+02 -.103E+03   -.680E+02 0.105E+03 0.131E+03   0.233E+01 -.206E+02 -.274E+02   0.685E-03 -.149E-02 -.285E-02
   0.451E+02 -.756E+02 -.104E+03   -.444E+02 0.954E+02 0.132E+03   -.708E+00 -.197E+02 -.274E+02   0.116E-03 -.186E-04 0.558E-03
   -.421E+02 -.821E+02 0.973E+02   0.589E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   -.861E-04 -.865E-04 0.321E-03
   -.436E+02 -.855E+02 0.104E+03   0.612E+02 0.958E+02 -.131E+03   -.176E+02 -.104E+02 0.273E+02   0.522E-03 0.745E-03 -.424E-03
   -.465E+02 -.892E+02 0.963E+02   0.636E+02 0.992E+02 -.122E+03   -.171E+02 -.997E+01 0.258E+02   -.337E-03 -.519E-03 -.330E-03
   0.393E+02 0.744E+02 -.105E+03   -.563E+02 -.818E+02 0.133E+03   0.170E+02 0.739E+01 -.275E+02   0.981E-04 0.764E-04 0.755E-03
   0.481E+02 0.851E+02 -.960E+02   -.655E+02 -.947E+02 0.123E+03   0.174E+02 0.955E+01 -.274E+02   0.602E-03 0.128E-02 -.248E-02
   0.413E+02 0.769E+02 -.106E+03   -.587E+02 -.860E+02 0.134E+03   0.173E+02 0.902E+01 -.278E+02   -.289E-04 0.772E-04 0.515E-03
   -.915E+02 -.584E+01 0.986E+02   0.109E+03 -.311E+01 -.126E+03   -.175E+02 0.894E+01 0.272E+02   -.112E-03 0.372E-05 0.128E-02
   -.937E+02 -.568E+01 0.106E+03   0.110E+03 -.467E+01 -.135E+03   -.159E+02 0.104E+02 0.288E+02   0.306E-03 -.434E-03 -.365E-02
   -.930E+02 -.254E+01 0.978E+02   0.110E+03 -.705E+01 -.124E+03   -.172E+02 0.958E+01 0.263E+02   -.366E-03 -.106E-03 0.164E-02
   0.850E+02 -.756E+00 -.105E+03   -.101E+03 0.114E+02 0.132E+03   0.161E+02 -.107E+02 -.273E+02   -.202E-04 0.159E-04 0.820E-03
   0.889E+02 -.896E+01 -.864E+02   -.104E+03 0.203E+02 0.114E+03   0.147E+02 -.113E+02 -.272E+02   0.478E-04 -.855E-04 -.248E-02
   0.851E+02 0.373E+01 -.107E+03   -.102E+03 0.657E+01 0.135E+03   0.164E+02 -.103E+02 -.281E+02   0.229E-03 0.102E-03 0.159E-02
   0.533E+02 -.791E+02 0.982E+02   -.538E+02 0.992E+02 -.125E+03   0.565E+00 -.201E+02 0.271E+02   0.516E-04 -.174E-03 0.131E-02
   0.582E+02 -.752E+02 0.104E+03   -.572E+02 0.946E+02 -.133E+03   -.104E+01 -.193E+02 0.283E+02   0.223E-03 0.570E-03 -.338E-02
   0.505E+02 -.794E+02 0.981E+02   -.506E+02 0.990E+02 -.125E+03   0.960E-01 -.196E+02 0.265E+02   0.265E-03 -.306E-03 0.169E-02
   -.436E+02 0.750E+02 -.105E+03   0.422E+02 -.943E+02 0.132E+03   0.142E+01 0.193E+02 -.272E+02   0.289E-04 -.123E-04 0.778E-03
   -.427E+02 0.811E+02 -.812E+02   0.397E+02 -.100E+03 0.107E+03   0.292E+01 0.190E+02 -.261E+02   0.122E-03 -.149E-03 -.202E-02
   -.461E+02 0.751E+02 -.106E+03   0.451E+02 -.948E+02 0.134E+03   0.984E+00 0.197E+02 -.283E+02   -.135E-03 0.143E-03 0.149E-02
   0.410E+02 0.851E+02 0.983E+02   -.577E+02 -.971E+02 -.125E+03   0.166E+02 0.120E+02 0.268E+02   0.102E-03 0.108E-03 0.113E-02
   0.475E+02 0.808E+02 0.104E+03   -.646E+02 -.915E+02 -.130E+03   0.171E+02 0.105E+02 0.262E+02   0.102E-03 0.956E-03 -.261E-02
   0.451E+02 0.824E+02 0.949E+02   -.622E+02 -.925E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   0.157E-03 0.430E-03 0.167E-02
   -.442E+02 -.753E+02 -.104E+03   0.618E+02 0.842E+02 0.131E+03   -.176E+02 -.897E+01 -.270E+02   -.257E-05 0.424E-05 0.831E-03
   -.507E+02 -.621E+02 -.915E+02   0.679E+02 0.701E+02 0.117E+03   -.172E+02 -.804E+01 -.255E+02   -.497E-03 0.226E-03 -.278E-02
   -.424E+02 -.793E+02 -.104E+03   0.601E+02 0.888E+02 0.132E+03   -.177E+02 -.951E+01 -.280E+02   -.893E-04 -.287E-03 0.167E-02
   -.654E+02 -.237E+02 -.488E+01   0.911E+02 0.428E+02 0.519E+01   -.257E+02 -.191E+02 -.304E+00   0.125E-03 0.122E-03 0.411E-03
   -.716E+02 -.243E+02 0.363E+01   0.974E+02 0.441E+02 -.285E+01   -.258E+02 -.198E+02 -.756E+00   -.247E-03 -.116E-03 -.120E-02
   -.642E+02 -.240E+02 -.507E+01   0.900E+02 0.429E+02 0.565E+01   -.259E+02 -.189E+02 -.574E+00   0.820E-03 0.942E-03 0.663E-03
   0.638E+02 0.246E+02 0.644E+00   -.898E+02 -.435E+02 -.896E+00   0.259E+02 0.189E+02 0.251E+00   0.355E-03 0.423E-03 0.125E-02
   0.723E+02 0.245E+02 0.790E+01   -.970E+02 -.452E+02 -.869E+01   0.247E+02 0.207E+02 0.787E+00   -.778E-03 -.867E-03 -.234E-02
   0.634E+02 0.238E+02 -.157E+01   -.892E+02 -.430E+02 0.161E+01   0.257E+02 0.192E+02 -.392E-01   -.766E-04 -.127E-03 0.114E-02
   0.522E+02 -.414E+02 -.473E+01   -.816E+02 0.541E+02 0.482E+01   0.294E+02 -.128E+02 -.845E-01   -.134E-03 0.153E-04 0.415E-03
   0.556E+02 -.327E+02 0.370E+01   -.853E+02 0.456E+02 -.384E+01   0.297E+02 -.129E+02 0.153E+00   0.119E-03 0.176E-03 -.991E-03
   0.512E+02 -.459E+02 -.324E+01   -.804E+02 0.589E+02 0.386E+01   0.293E+02 -.130E+02 -.633E+00   -.118E-02 0.130E-03 0.733E-03
   -.521E+02 0.480E+02 -.794E+00   0.812E+02 -.607E+02 0.446E+00   -.291E+02 0.127E+02 0.347E+00   -.440E-03 0.165E-03 0.123E-02
   -.557E+02 0.277E+02 0.918E+01   0.864E+02 -.382E+02 -.984E+01   -.308E+02 0.105E+02 0.674E+00   0.113E-02 0.231E-03 -.246E-02
   -.528E+02 0.432E+02 -.192E+01   0.823E+02 -.559E+02 0.186E+01   -.295E+02 0.127E+02 0.664E-01   0.130E-03 0.256E-04 0.112E-02
   0.111E+02 0.661E+02 -.465E+00   -.741E+01 -.980E+02 0.206E+00   -.372E+01 0.318E+02 0.262E+00   0.770E-04 -.153E-03 0.401E-03
   -.358E+01 0.654E+02 0.124E+02   0.852E+01 -.972E+02 -.126E+02   -.489E+01 0.318E+02 0.188E+00   -.291E-03 -.134E-03 -.946E-03
   0.108E+02 0.683E+02 -.286E+01   -.716E+01 -.100E+03 0.307E+01   -.366E+01 0.318E+02 -.222E+00   0.549E-03 -.118E-02 0.727E-03
   -.903E+01 -.696E+02 -.906E+01   0.552E+01 0.101E+03 0.968E+01   0.351E+01 -.320E+02 -.613E+00   0.106E-03 -.471E-03 0.121E-02
   0.384E+00 -.662E+02 0.269E+01   -.637E+01 0.978E+02 -.279E+01   0.601E+01 -.317E+02 0.915E-01   -.491E-03 0.747E-03 -.236E-02
   -.102E+02 -.667E+02 -.416E+01   0.646E+01 0.986E+02 0.450E+01   0.379E+01 -.319E+02 -.344E+00   -.771E-04 0.656E-04 0.111E-02
   -.859E+02 0.127E+02 0.408E+00   0.114E+03 0.212E+01 -.137E+01   -.285E+02 -.148E+02 0.969E+00   -.872E-04 -.817E-04 0.269E-03
   -.841E+02 0.457E+01 0.296E+02   0.112E+03 0.107E+02 -.333E+02   -.281E+02 -.153E+02 0.370E+01   -.385E-03 -.120E-04 -.541E-03
   -.870E+02 0.127E+02 -.707E+00   0.116E+03 0.223E+01 -.565E-02   -.285E+02 -.149E+02 0.721E+00   -.328E-03 -.188E-03 0.464E-03
   0.847E+02 -.154E+02 -.139E+01   -.113E+03 0.636E+00 0.614E+00   0.286E+02 0.148E+02 0.792E+00   -.175E-03 -.162E-03 0.108E-02
   0.644E+02 0.453E+01 -.109E+02   -.904E+02 -.213E+02 0.129E+02   0.260E+02 0.167E+02 -.202E+01   0.189E-03 0.190E-03 -.200E-02
   0.856E+02 -.137E+02 0.752E-02   -.114E+03 -.106E+01 -.448E+00   0.284E+02 0.148E+02 0.450E+00   -.562E-04 -.174E-03 0.942E-03
   0.325E+02 -.802E+02 0.185E+01   -.595E+02 0.974E+02 -.296E+01   0.270E+02 -.172E+02 0.111E+01   0.926E-04 -.287E-04 0.268E-03
   0.383E+02 -.731E+02 0.148E+02   -.657E+02 0.900E+02 -.176E+02   0.274E+02 -.169E+02 0.274E+01   -.199E-03 -.478E-05 -.706E-03
   0.328E+02 -.827E+02 0.196E+01   -.599E+02 0.100E+03 -.299E+01   0.271E+02 -.174E+02 0.105E+01   0.491E-03 -.367E-03 0.443E-03
   -.336E+02 0.844E+02 -.758E+00   0.608E+02 -.102E+03 -.492E-01   -.272E+02 0.176E+02 0.827E+00   0.110E-03 0.447E-04 0.102E-02
   -.469E+02 0.583E+02 -.211E+01   0.747E+02 -.723E+02 0.363E+01   -.278E+02 0.140E+02 -.155E+01   -.888E-05 -.989E-04 -.193E-02
   -.311E+02 0.809E+02 -.294E+01   0.582E+02 -.982E+02 0.282E+01   -.270E+02 0.172E+02 0.122E+00   0.187E-03 0.443E-04 0.931E-03
   0.551E+02 0.678E+02 -.436E+01   -.565E+02 -.999E+02 0.403E+01   0.146E+01 0.321E+02 0.345E+00   -.499E-04 0.106E-03 0.279E-03
   0.638E+02 0.740E+02 0.176E+01   -.661E+02 -.106E+03 -.167E+01   0.228E+01 0.323E+02 -.630E-01   0.160E-03 -.654E-03 -.982E-03
   0.543E+02 0.675E+02 -.230E+01   -.558E+02 -.996E+02 0.225E+01   0.148E+01 0.321E+02 0.709E-01   -.134E-04 0.623E-03 0.421E-03
   -.531E+02 -.666E+02 0.943E+01   0.545E+02 0.985E+02 -.118E+02   -.140E+01 -.319E+02 0.242E+01   0.175E-04 0.196E-03 0.102E-02
   -.411E+02 -.581E+02 0.120E+02   0.406E+02 0.895E+02 -.130E+02   0.403E+00 -.314E+02 0.930E+00   0.619E-04 0.578E-04 -.195E-02
   -.547E+02 -.681E+02 0.173E+01   0.561E+02 0.100E+03 -.254E+01   -.139E+01 -.320E+02 0.818E+00   -.103E-03 0.208E-03 0.929E-03
   -.157E+00 0.267E+00 0.274E+02   0.205E+00 -.861E-02 -.603E+02   -.483E-01 -.259E+00 0.329E+02   -.730E-06 -.534E-05 0.302E-03
   -.254E+02 -.578E+02 0.134E+02   0.360E+02 0.828E+02 -.301E+02   -.106E+02 -.249E+02 0.165E+02   -.640E-03 -.128E-02 0.244E-03
   0.759E+00 0.152E+01 0.407E+02   -.960E+00 -.157E+01 -.735E+02   0.202E+00 0.614E-01 0.329E+02   -.500E-04 0.244E-04 0.182E-02
   0.808E+00 -.931E+00 0.214E+02   -.600E+00 0.197E+01 -.542E+02   -.213E+00 -.105E+01 0.329E+02   0.356E-05 -.680E-04 0.133E-02
   0.160E+02 0.344E+02 -.428E+01   -.337E+02 -.701E+02 -.405E+01   0.178E+02 0.358E+02 0.822E+01   -.311E-03 -.556E-04 -.461E-02
   0.555E-03 0.443E+00 0.309E+02   -.527E-01 -.403E+00 -.638E+02   0.520E-01 -.399E-01 0.329E+02   -.800E-05 -.500E-05 0.910E-03
   0.105E+03 0.449E+02 -.308E+01   -.104E+03 -.457E+02 0.310E+01   -.192E+01 0.825E+00 -.178E-01   0.125E-04 0.140E-03 0.870E-03
   0.104E+03 0.537E+02 0.805E+01   -.101E+03 -.537E+02 -.825E+01   -.247E+01 -.119E+00 0.211E+00   0.622E-03 0.643E-03 -.185E-02
   0.109E+03 0.493E+02 0.120E+02   -.107E+03 -.501E+02 -.112E+02   -.189E+01 0.743E+00 -.715E+00   0.157E-03 0.991E-03 0.161E-02
   -.109E+03 -.477E+02 -.680E+01   0.107E+03 0.485E+02 0.639E+01   0.198E+01 -.785E+00 0.414E+00   -.299E-04 0.179E-03 0.245E-02
   -.111E+03 -.556E+02 0.579E+01   0.108E+03 0.547E+02 -.531E+01   0.272E+01 0.893E+00 -.470E+00   -.435E-03 -.332E-03 -.460E-02
   -.108E+03 -.486E+02 0.785E+01   0.106E+03 0.493E+02 -.737E+01   0.198E+01 -.766E+00 -.492E+00   -.256E-03 -.263E-03 0.204E-02
   -.953E+02 0.700E+02 -.145E+01   0.950E+02 -.679E+02 0.147E+01   0.320E+00 -.213E+01 -.211E-01   -.821E-04 -.856E-04 0.812E-03
   -.904E+02 0.516E+02 0.104E+02   0.903E+02 -.499E+02 -.111E+02   0.933E-01 -.175E+01 0.670E+00   0.168E-03 -.474E-03 -.104E-02
   -.953E+02 0.725E+02 0.129E+02   0.952E+02 -.705E+02 -.122E+02   0.127E+00 -.204E+01 -.680E+00   -.945E-03 -.148E-03 0.166E-02
   0.894E+02 -.755E+02 -.717E+01   -.892E+02 0.734E+02 0.678E+01   -.192E+00 0.213E+01 0.397E+00   -.787E-04 -.184E-03 0.230E-02
   0.130E+03 -.699E+02 0.717E+01   -.126E+03 0.675E+02 -.684E+01   -.349E+01 0.239E+01 -.314E+00   0.524E-03 -.945E-04 -.465E-02
   0.954E+02 -.693E+02 0.599E+01   -.951E+02 0.672E+02 -.551E+01   -.309E+00 0.209E+01 -.485E+00   0.299E-03 -.269E-04 0.205E-02
   -.111E+02 -.118E+03 -.322E+00   0.947E+01 0.116E+03 0.394E+00   0.162E+01 0.134E+01 -.730E-01   0.674E-04 -.395E-04 0.780E-03
   0.163E+02 -.104E+03 0.830E+01   -.170E+02 0.102E+03 -.893E+01   0.701E+00 0.133E+01 0.607E+00   0.296E-03 0.179E-03 -.143E-02
   -.988E+01 -.118E+03 0.144E+02   0.824E+01 0.117E+03 -.138E+02   0.164E+01 0.119E+01 -.671E+00   0.524E-03 -.739E-03 0.189E-02
   0.144E+02 0.114E+03 -.134E+02   -.127E+02 -.113E+03 0.128E+02   -.175E+01 -.128E+01 0.606E+00   0.152E-03 -.907E-04 0.212E-02
   -.277E+02 0.130E+03 0.775E+01   0.270E+02 -.127E+03 -.761E+01   0.568E+00 -.373E+01 -.127E+00   -.123E-03 0.274E-03 -.433E-02
   0.122E+02 0.118E+03 0.606E+01   -.106E+02 -.117E+03 -.556E+01   -.164E+01 -.131E+01 -.493E+00   -.564E-04 0.262E-03 0.199E-02
   0.276E+00 0.357E+01 -.607E+02   0.462E-01 -.365E+01 0.602E+02   -.317E+00 0.600E-01 0.472E+00   -.571E-04 0.259E-03 0.653E-03
   -.854E+01 0.385E+01 -.449E+02   0.829E+01 -.387E+01 0.455E+02   0.258E+00 0.105E-02 -.584E+00   0.129E-03 0.340E-04 -.117E-02
   0.137E+01 0.121E+01 -.549E+02   -.132E+01 -.119E+01 0.552E+02   -.498E-01 -.238E-01 -.329E+00   0.310E-04 0.369E-04 0.728E-03
   0.285E+01 0.150E+02 0.399E+02   -.280E+01 -.147E+02 -.406E+02   -.711E-01 -.296E+00 0.732E+00   -.118E-04 0.116E-04 0.134E-02
   0.124E+01 -.467E+01 0.616E+02   -.148E+01 0.467E+01 -.608E+02   0.237E+00 -.134E-02 -.762E+00   0.333E-04 -.817E-05 -.271E-02
   -.338E+00 -.164E+00 0.494E+02   0.362E+00 0.162E+00 -.494E+02   -.248E-01 0.389E-02 -.358E-01   -.281E-04 0.629E-05 0.673E-03
   0.468E+01 0.157E+01 -.655E+02   -.455E+01 -.156E+01 0.653E+02   -.128E+00 -.131E-01 0.204E+00   -.717E-04 0.234E-04 0.147E-02
   0.664E+01 -.145E+02 -.434E+02   -.693E+01 0.143E+02 0.430E+02   0.264E+00 0.219E+00 0.415E+00   -.512E-04 -.110E-03 -.338E-02
   0.105E+01 0.160E+01 -.427E+02   -.103E+01 -.159E+01 0.436E+02   -.190E-01 -.214E-01 -.913E+00   -.280E-04 0.282E-04 0.287E-02
   -.589E+01 0.209E+01 0.406E+02   0.587E+01 -.210E+01 -.411E+02   0.269E-01 0.139E-01 0.452E+00   0.741E-04 0.464E-05 0.170E-02
   -.140E+02 0.231E+02 0.514E+02   0.139E+02 -.228E+02 -.523E+02   0.512E-01 -.247E+00 0.877E+00   0.153E-03 0.137E-03 -.376E-02
   -.194E+01 -.212E+01 0.620E+02   0.188E+01 0.212E+01 -.614E+02   0.595E-01 0.310E-02 -.639E+00   0.101E-03 -.517E-04 0.205E-02
   0.101E+02 0.409E+02 -.128E+01   -.111E+02 -.401E+02 0.142E+01   0.999E+00 -.758E+00 -.158E+00   0.248E-04 -.220E-04 0.305E-03
   0.723E+01 0.296E+02 0.136E+02   -.833E+01 -.291E+02 -.136E+02   0.114E+01 -.532E+00 -.218E-01   -.846E-04 0.101E-03 -.692E-03
   0.908E+01 0.415E+02 -.261E+01   -.100E+02 -.407E+02 0.322E+01   0.973E+00 -.791E+00 -.606E+00   0.232E-03 0.827E-04 0.479E-03
   -.746E+01 -.436E+02 -.152E+01   0.850E+01 0.427E+02 0.147E+01   -.103E+01 0.858E+00 0.290E-01   0.346E-04 -.364E-04 0.952E-03
   -.203E+02 -.413E+02 -.695E+00   0.221E+02 0.402E+02 0.547E+00   -.176E+01 0.107E+01 0.239E+00   -.301E-03 -.868E-04 -.172E-02
   -.960E+01 -.418E+02 -.252E+00   0.106E+02 0.410E+02 0.629E+00   -.102E+01 0.756E+00 -.400E+00   -.783E-04 -.680E-04 0.879E-03
   -.407E+02 -.130E+02 -.962E+00   0.405E+02 0.117E+02 0.110E+01   0.179E+00 0.130E+01 -.156E+00   0.109E-04 0.323E-04 0.302E-03
   -.387E+02 -.907E+01 0.991E+01   0.386E+02 0.796E+01 -.102E+02   0.600E-01 0.114E+01 0.296E+00   0.227E-04 0.201E-04 -.770E-03
   -.409E+02 -.128E+02 -.264E+01   0.406E+02 0.116E+02 0.333E+01   0.251E+00 0.124E+01 -.678E+00   -.110E-03 0.124E-03 0.455E-03
   0.424E+02 0.142E+02 0.119E+01   -.421E+02 -.130E+02 -.119E+01   -.283E+00 -.124E+01 -.231E-01   -.900E-05 0.367E-04 0.935E-03
   0.495E+02 0.531E+01 0.155E+01   -.495E+02 -.329E+01 -.154E+01   -.705E-01 -.197E+01 0.664E-01   0.178E-03 -.835E-04 -.169E-02
   0.414E+02 0.122E+02 -.930E+00   -.413E+02 -.109E+02 0.126E+01   -.147E+00 -.127E+01 -.355E+00   0.103E-03 -.465E-04 0.900E-03
   0.316E+02 -.280E+02 -.276E+01   -.304E+02 0.285E+02 0.290E+01   -.116E+01 -.490E+00 -.163E+00   -.457E-04 -.851E-05 0.308E-03
   0.283E+02 -.225E+02 0.258E+01   -.277E+02 0.229E+02 -.328E+01   -.601E+00 -.342E+00 0.788E+00   0.815E-04 0.280E-03 -.618E-03
   0.313E+02 -.316E+02 -.116E+01   -.300E+02 0.320E+02 0.172E+01   -.125E+01 -.428E+00 -.562E+00   -.121E-03 -.218E-03 0.511E-03
   -.306E+02 0.296E+02 -.985E+00   0.293E+02 -.301E+02 0.899E+00   0.126E+01 0.554E+00 0.851E-01   0.221E-04 0.322E-04 0.936E-03
   -.228E+02 0.242E+02 0.865E+01   0.220E+02 -.254E+02 -.801E+01   0.784E+00 0.114E+01 -.584E+00   0.737E-05 0.500E-03 -.185E-02
   -.318E+02 0.292E+02 -.102E+01   0.306E+02 -.297E+02 0.147E+01   0.119E+01 0.496E+00 -.472E+00   -.609E-05 0.107E-03 0.858E-03
   0.808E+00 0.141E+01 -.772E+02   -.884E+00 -.165E+01 0.850E+02   0.608E-01 0.228E+00 -.782E+01   -.930E-06 -.186E-04 0.115E-03
   -.968E+01 -.172E+02 -.714E+02   0.112E+02 0.201E+02 0.789E+02   -.141E+01 -.267E+01 -.758E+01   0.303E-05 0.567E-04 -.374E-03
   -.140E+00 0.454E-01 -.756E+02   0.153E+00 -.513E-01 0.834E+02   -.125E-01 0.370E-02 -.785E+01   -.358E-06 -.182E-05 0.106E-03
   0.965E-01 0.557E+00 -.754E+02   -.114E+00 -.616E+00 0.833E+02   0.152E-01 0.550E-01 -.786E+01   -.837E-08 -.149E-05 0.156E-03
   -.162E+02 -.300E+02 0.531E+02   0.183E+02 0.347E+02 -.590E+02   -.218E+01 -.463E+01 0.586E+01   -.448E-04 -.670E-04 -.569E-03
   -.182E+00 0.363E+00 -.749E+02   0.212E+00 -.389E+00 0.827E+02   -.283E-01 0.278E-01 -.782E+01   -.614E-05 0.102E-05 0.315E-03
   0.166E+02 0.333E+02 -.433E+02   -.189E+02 -.388E+02 0.476E+02   0.243E+01 0.578E+01 -.430E+01   -.369E-04 -.496E-04 -.259E-03
 -----------------------------------------------------------------------------------------------
   -.209E+01 -.863E+01 -.117E+03   0.604E-13 -.441E-12 0.256E-12   0.209E+01 0.863E+01 0.117E+03   0.480E-03 0.115E-02 -.165E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84510      0.70570      0.42482         0.006930     -0.001075      0.012585
      2.66750      0.61951      7.41393         0.036822     -0.011229     -0.009799
      2.83056      0.68631     14.23866         0.015033      0.006124     -0.002641
      1.88588      7.55008      6.39484         0.020809     -0.005333      0.001225
      2.01253      7.57616     13.27063         0.037540      0.006281     -0.038801
      1.88738      7.55896     20.20696         0.009594     -0.000226      0.011534
      7.57384      2.12562      0.43702        -0.003721      0.006857      0.013568
      7.70394      2.07060      7.42222        -0.009628      0.019318     -0.016630
      7.52675      2.11127     14.26416        -0.032323      0.010425      0.004586
     -2.64050      6.12448      6.35833        -0.020936      0.021455      0.012848
     -2.84562      6.21535     13.24762        -0.012870      0.004351     -0.045685
     -2.70505      6.14036     20.19567        -0.007980      0.007567      0.010579
      3.95553      5.47350      0.42033        -0.004992     -0.007089      0.012954
      3.97187      5.45556      7.33599        -0.018048     -0.063392     -0.025234
      3.94031      5.42797     14.23770        -0.002106     -0.044348     -0.016637
      0.84681      2.95775      6.42788        -0.005737     -0.035579      0.008877
      0.79282      2.73581     13.31067        -0.010987     -0.047505      0.010345
      0.83750      2.88827     20.21284        -0.001577     -0.001070      0.020687
      1.95071      7.63475      3.89562        -0.009960     -0.008053      0.005974
      1.86910      7.53899     10.77382         0.111115      0.001760     -0.047104
      1.93308      7.59606     17.70590        -0.010095     -0.002195      0.010103
      2.93250      0.74570      2.92712        -0.008013     -0.002102      0.014506
      2.96971      0.75451      9.89212         0.070912     -0.012192     -0.014937
      2.89160      0.71184     16.74101         0.000084     -0.010364      0.006232
     -2.72113      6.16850      3.86008         0.006852     -0.006082      0.010686
     -2.68612      6.14548     10.76061        -0.045512      0.056035     -0.042973
     -2.73993      6.15121     17.69339         0.005277     -0.005805      0.009648
      7.47097      2.17122      2.93658         0.002980     -0.005473      0.014005
      7.38017      2.19929      9.89278        -0.054191      0.024502     -0.018504
      7.46062      2.15631     16.76145        -0.001838     -0.000319      0.014118
      0.84550      2.74738      3.92457        -0.005491      0.001391      0.011129
      0.77091      2.63701     10.84974        -0.036556     -0.198430      0.037786
      0.82411      2.81257     17.71307         0.000013      0.005966      0.022347
      3.97319      5.42624      2.92225         0.000481      0.009787      0.014841
      3.95741      5.46045      9.84404        -0.006380     -0.040188     -0.039637
      3.95841      5.41354     16.74336        -0.000693      0.020480     -0.007138
     -0.82636      4.03956      1.68863         0.001405      0.003088      0.006314
     -0.83247      4.04311      8.66983        -0.013601     -0.007865      0.026291
     -0.84528      4.01829     15.50144         0.002175      0.003597      0.006457
      5.64815      4.26883      5.10863         0.001150      0.009496     -0.000059
      5.64589      4.22933     12.00331         0.012625     -0.020165      0.001323
      5.63022      4.25205     18.94332        -0.003450      0.002222     -0.000503
      1.72548      5.54927      1.67987        -0.003542     -0.000749      0.004502
      1.72395      5.56648      8.58437        -0.003957      0.005459      0.015951
      1.71342      5.52942     15.49826        -0.005689      0.000609     -0.006620
      3.07801      2.76010      5.15700        -0.009137     -0.009651     -0.000333
      3.05067      2.73462     12.04491         0.008990     -0.069931      0.014486
      3.07054      2.75747     18.94149        -0.001382      0.000128      0.003851
     -0.84779      7.01394      1.65847         0.000647     -0.003542      0.003759
     -0.87580      7.00495      8.59912         0.047302     -0.010873     -0.009290
     -0.87749      6.98525     15.47421         0.006355     -0.010385     -0.003503
      5.67401      1.31739      5.17466         0.004348     -0.011913      0.003754
      5.63045      1.25683     12.05644         0.025707     -0.005914     -0.007440
      5.64457      1.29042     18.95742        -0.000052     -0.002604      0.004206
      5.04156      1.05182      1.61676        -0.002888     -0.002182      0.008116
      4.96850      1.05772      8.43451         0.036535      0.000622     -0.022725
      5.01675      1.02335     15.43789        -0.002264     -0.010123      0.009189
     -0.23859      7.28473      5.10300        -0.002652     -0.008549      0.016977
     -0.19105      7.19499     12.13360         0.073026     -0.006786     -0.023633
     -0.24426      7.25179     18.91996        -0.001107     -0.001831      0.010176
      6.16515      3.85296      1.61976         0.001289     -0.001188      0.008879
      6.17405      3.83221      8.46372        -0.014976      0.037570     -0.025589
      6.14739      3.84587     15.44340         0.004243      0.004609      0.022389
     -1.34218      4.43176      5.06684        -0.002014      0.004925      0.021439
     -1.37418      4.50806     12.11534        -0.003628      0.052423     -0.023994
     -1.36361      4.44313     18.92646        -0.001407      0.000412      0.008696
      3.16332      3.42308      1.65106         0.000274      0.002153      0.011479
      3.14010      3.43129      8.59838        -0.053813     -0.050296      0.023225
      3.14581      3.39983     15.47773        -0.005669      0.002244      0.026805
      1.63433      4.88032      5.03954        -0.009859     -0.008181      0.026738
      1.54428      4.77463     12.01426        -0.041071     -0.110123     -0.049924
      1.62646      4.87817     18.90740         0.001179      0.003476      0.007359
      0.01462      0.01519      1.90645        -0.000217      0.000031      0.000650
      4.69489      8.11602      9.06136         0.040168      0.075398     -0.195490
      4.76825      8.27386     15.71352         0.000551      0.004204      0.030604
      0.01761      0.00607      5.36103        -0.004432     -0.009155      0.041777
      9.51589     -0.01858     12.13823         0.058249      0.067507     -0.102300
      0.00654      0.00969     19.16866        -0.000171      0.000535      0.000511
      1.20461      2.08748      1.66615         0.001059     -0.000586      0.003294
      1.13112      2.03495      8.58782        -0.048127     -0.111067      0.003051
      1.19588      2.06990     15.54769         0.002481     -0.013244      0.023009
      3.58554      6.22045      5.08728        -0.003729     -0.013829      0.004740
      3.50045      6.04254     12.05553        -0.004889     -0.039514      0.012039
      3.58356      6.20982     18.95325         0.001698     -0.000032     -0.003787
      7.17326      0.01715      1.65753        -0.000558     -0.000093     -0.000972
      7.11479      0.01954      8.55372        -0.010786      0.007361     -0.038707
      7.15756      0.00206     15.52370         0.011210      0.002785     -0.001684
      2.39605      0.01987      5.08410         0.000584      0.001146      0.003975
      2.62756     -0.02107     12.03966         0.041410      0.021515      0.011246
      2.39962      0.00790     18.95469         0.000360     -0.001477     -0.000411
     -3.56950      6.21543      1.64548        -0.000195     -0.000650     -0.000398
     -3.45298      6.20198      8.50029        -0.051865     -0.005677     -0.022306
      5.96588      6.20721     15.51146        -0.005399      0.012176     -0.010017
     -1.18148      2.07175      5.10083        -0.002741      0.000201      0.003858
      8.09645      2.26918     12.06123        -0.095615      0.038758      0.012758
     -1.19114      2.08184     18.96248        -0.000958      0.000617      0.003456
      0.03312      5.51417      6.81855         0.005234     -0.019945      0.018328
      0.01641      5.48229     13.83435         0.005825     -0.016171      0.000378
      0.01829      5.52201     20.68391        -0.000389     -0.001117      0.001960
      4.75729      2.85068      6.79276        -0.022385      0.008222     -0.003191
      4.74599      2.77385     13.77555        -0.006022     -0.003567      0.023478
      4.77448      2.78192     20.65850        -0.000498      0.001112      0.000514
      4.80115      2.76211      3.38006         0.000396     -0.003162      0.000140
      4.77287      2.72636     10.25844        -0.021258      0.010350     -0.004386
      4.78788      2.75521     17.24579         0.003820     -0.005111      0.001864
      0.00251      5.56247      3.35606        -0.001008     -0.001094      0.005637
     -0.00018      5.57381     10.28687         0.000344      0.007776      0.004637
     -0.00980      5.52648     17.23293        -0.002854      0.003248      0.002887
      3.68794      0.27229      1.65616         0.002723      0.002439     -0.021296
      3.63359      0.25994      8.57252         0.039258      0.001659      0.013380
      3.66245      0.24550     15.48179         0.027521      0.006100      0.002618
      1.12021      8.05452      5.13911         0.007575      0.014039     -0.019160
      1.14683      8.00496     12.06083         0.031739     -0.012380      0.088888
      1.10923      8.03186     18.95263         0.001552      0.002487     -0.021339
      7.51611      3.06934      1.67034        -0.006085     -0.000638     -0.016825
      7.52301      3.06013      8.60080         0.003640      0.031259      0.027096
      7.49282      3.05581     15.50301        -0.034814      0.016329      0.011742
     -2.68604      5.22592      5.09243        -0.017713     -0.005180     -0.026999
     -2.74620      5.26166     12.03136         0.010093      0.049012      0.079134
     -2.71612      5.22548     18.94467        -0.003117      0.002511     -0.025548
      3.16913      4.98535      1.66986         0.000321     -0.003059     -0.019337
      3.16357      4.99386      8.57697        -0.007226      0.002053      0.077607
      3.15574      4.96155     15.50084         0.002022     -0.028111      0.001838
      1.63029      3.32000      5.13344        -0.009714     -0.026619      0.000203
      1.57619      3.20890     12.05625        -0.085186     -0.060514      0.055947
      1.62496      3.31637     18.94894         0.000287     -0.003539     -0.018529
     -4.76573      8.24986      6.33925        -0.014566     -0.016159     -0.000844
      0.15036      0.33590     13.03457         0.063443      0.221327     -0.058367
      0.00812      0.00900     20.14772         0.000170     -0.002144     -0.004053
      0.01277      0.00803      2.88479        -0.002527     -0.003529     -0.003313
      0.25987      0.60568     11.42567        -0.051089      0.046093     -0.047396
      4.77226      8.27110     16.69376         0.000991      0.002383     -0.021643
      4.38098      7.36374      9.61650         0.091511      0.272301      0.030864
 -----------------------------------------------------------------------------------
    total drift:                                0.001898      0.001141     -0.007124


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.29759521 eV

  energy  without entropy=     -941.29759521  energy(sigma->0) =     -941.29759521
 
 d Force = 0.5203730E-02[ 0.322E-02, 0.719E-02]  d Energy = 0.5205809E-02-0.208E-05
 d Force = 0.6068483E+00[ 0.596E+00, 0.618E+00]  d Ewald  = 0.6068442E+00 0.408E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.54636     -4.31657     -0.44859
     -4.31657    -51.51787     -0.66932
     -0.44859     -0.66932    -50.27874
  FORCES: max atom, RMS     0.288920    0.058576
  FORCE total and by dimension    0.675537    0.272301
  Stress total and by dimension   87.048013   51.517874
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.220E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.6089
 eigenvalue spectrum of G is  0.2885  4.9292


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61451.43 KBytes
  max/ min on nodes  :       5754.89       4783.74

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.46: real time   11.52


----------------------------------------- Iteration   24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.1110984E-01  (-0.1854571E+00)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8798055 magnetization 

 Broyden mixing:
  rms(total) = 0.37345E-01    rms(broyden)= 0.37217E-01
  rms(prec ) = 0.37953E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.77815218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75874793
  PAW double counting   =    101763.01694484  -101759.40889422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.29523272
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.30870547 eV

  energy without entropy =     -941.30870547  energy(sigma->0) =     -941.30870547


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4369154E-02  (-0.5127533E-02)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8803052 magnetization 

 Broyden mixing:
  rms(total) = 0.15133E-01    rms(broyden)= 0.15089E-01
  rms(prec ) = 0.15955E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0019
  1.0019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.79698328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76011849
  PAW double counting   =    101762.61041582  -101759.00521408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.27929244
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31307463 eV

  energy without entropy =     -941.31307463  energy(sigma->0) =     -941.31307463


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4978
 total energy-change (2. order) : 0.4936136E-03  (-0.1551645E-03)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8800014 magnetization 

 Broyden mixing:
  rms(total) = 0.89231E-02    rms(broyden)= 0.89171E-02
  rms(prec ) = 0.94822E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5676
  1.0241  2.1110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.85359760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76486871
  PAW double counting   =    101762.07709803  -101758.47329518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.22553585
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31258101 eV

  energy without entropy =     -941.31258101  energy(sigma->0) =     -941.31258101


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4245
 total energy-change (2. order) : 0.1159710E-03  (-0.1175700E-03)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8796474 magnetization 

 Broyden mixing:
  rms(total) = 0.29006E-02    rms(broyden)= 0.28963E-02
  rms(prec ) = 0.31201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3586
  2.1170  0.9794  0.9794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.86867544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76711674
  PAW double counting   =    101760.90054417  -101757.29721680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21211460
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31246504 eV

  energy without entropy =     -941.31246504  energy(sigma->0) =     -941.31246504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  6288
 total energy-change (2. order) : 0.3205666E-04  (-0.7946795E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8796568 magnetization 

 Broyden mixing:
  rms(total) = 0.12672E-02    rms(broyden)= 0.12664E-02
  rms(prec ) = 0.13796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3864
  2.3088  1.1426  1.1426  0.9517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.85459904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76612604
  PAW double counting   =    101760.66717873  -101757.06362540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.22539419
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31243299 eV

  energy without entropy =     -941.31243299  energy(sigma->0) =     -941.31243299


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  6091
 total energy-change (2. order) : 0.1009204E-05  (-0.2647973E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8797028 magnetization 

 Broyden mixing:
  rms(total) = 0.58913E-03    rms(broyden)= 0.58856E-03
  rms(prec ) = 0.66202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4768
  2.5160  1.3823  1.0343  1.2256  1.2256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.84811359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76570029
  PAW double counting   =    101760.40291252  -101756.79905540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.23175667
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31243198 eV

  energy without entropy =     -941.31243198  energy(sigma->0) =     -941.31243198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5206
 total energy-change (2. order) : 0.2408779E-06  (-0.1066956E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8796456 magnetization 

 Broyden mixing:
  rms(total) = 0.32117E-03    rms(broyden)= 0.32097E-03
  rms(prec ) = 0.35888E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  2.7343  1.9820  1.0303  1.0303  0.9722  0.9722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.84944585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76588419
  PAW double counting   =    101760.31843400  -101756.71436405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.23082091
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31243174 eV

  energy without entropy =     -941.31243174  energy(sigma->0) =     -941.31243174


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   24(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  3055
 total energy-change (2. order) : 0.1246808E-06  (-0.3202197E-06)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8796456 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.67051960
  -Hartree energ DENC   =    -17302.84732563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76575004
  PAW double counting   =    101760.29137464  -101756.68712449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.23298704
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31243161 eV

  energy without entropy =     -941.31243161  energy(sigma->0) =     -941.31243161


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2496       2 -71.5920       3 -71.5928       4 -71.3262       5 -71.7942
       6 -71.2530       7 -71.2341       8 -71.5716       9 -71.6364      10 -71.3654
      11 -71.7163      12 -71.2553      13 -71.2520      14 -71.4976      15 -71.6140
      16 -71.3089      17 -71.7937      18 -71.2479      19 -71.2981      20 -71.7794
      21 -71.3440      22 -71.2169      23 -71.6384      24 -71.4621      25 -71.3311
      26 -71.7326      27 -71.3400      28 -71.2055      29 -71.6834      30 -71.4800
      31 -71.2864      32 -71.9141      33 -71.3561      34 -71.2146      35 -71.6839
      36 -71.4796      37 -71.4551      38 -71.8103      39 -71.7921      40 -71.5691
      41 -72.0377      42 -71.5310      43 -71.4614      44 -71.7266      45 -71.8057
      46 -71.5655      47 -71.9897      48 -71.5357      49 -71.4665      50 -71.8159
      51 -71.7712      52 -71.5405      53 -72.1038      54 -71.5295      55 -71.4388
      56 -71.8006      57 -71.7267      58 -71.5217      59 -72.1554      60 -71.5106
      61 -71.4268      62 -71.7958      63 -71.7431      64 -71.5342      65 -72.0664
      66 -71.5094      67 -71.4376      68 -71.7253      69 -71.7478      70 -71.5236
      71 -72.1116      72 -71.5118      73 -70.9069      74 -71.0218      75 -71.1840
      76 -71.0421      77 -74.6534      78 -70.9711      79 -44.3259      80 -44.9535
      81 -44.5291      82 -44.4233      83 -45.1361      84 -44.3937      85 -44.3199
      86 -44.5957      87 -44.5738      88 -44.4432      89 -45.0486      90 -44.3890
      91 -44.3107      92 -44.6930      93 -44.5815      94 -44.4390      95 -45.1073
      96 -44.3805      97 -44.8772      98 -44.9894      99 -44.6598     100 -44.6861
     101 -44.9977     102 -44.5719     103 -44.6982     104 -45.1046     105 -44.8233
     106 -44.5771     107 -45.0250     108 -44.7380     109 -86.2774     110 -86.6464
     111 -86.5746     112 -86.3577     113 -86.8752     114 -86.3446     115 -86.2688
     116 -86.6465     117 -86.5934     118 -86.3794     119 -86.8127     120 -86.3440
     121 -86.2773     122 -86.6007     123 -86.5927     124 -86.3614     125 -86.8866
     126 -86.3473     127 -35.7757     128 -38.2563     129 -35.6860     130 -35.6387
     131 -38.0897     132 -35.8854     133 -35.7631
 
 
 
 E-fermi :   2.2883     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2614      2.00000
      2     -36.2537      2.00000
      3     -36.2128      2.00000
      4     -36.1962      2.00000
      5     -36.1448      2.00000
      6     -36.1166      2.00000
      7     -36.1141      2.00000
      8     -36.0567      2.00000
      9     -35.9820      2.00000
     10     -35.9340      2.00000
     11     -35.8573      2.00000
     12     -35.8202      2.00000
     13     -35.8170      2.00000
     14     -35.8019      2.00000
     15     -35.7711      2.00000
     16     -35.7246      2.00000
     17     -35.7071      2.00000
     18     -35.7007      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6612      2.00000
     22     -35.5661      2.00000
     23     -35.5609      2.00000
     24     -35.5473      2.00000
     25     -35.5183      2.00000
     26     -35.5133      2.00000
     27     -35.5053      2.00000
     28     -35.4490      2.00000
     29     -35.4436      2.00000
     30     -35.4356      2.00000
     31     -19.3475      2.00000
     32     -18.6348      2.00000
     33     -18.5542      2.00000
     34     -18.5054      2.00000
     35     -18.3549      2.00000
     36     -18.3386      2.00000
     37     -18.3117      2.00000
     38     -18.2724      2.00000
     39     -18.2341      2.00000
     40     -18.2143      2.00000
     41     -18.1032      2.00000
     42     -18.0798      2.00000
     43     -18.0448      2.00000
     44     -18.0355      2.00000
     45     -18.0191      2.00000
     46     -18.0135      2.00000
     47     -17.9693      2.00000
     48     -17.8904      2.00000
     49     -17.8852      2.00000
     50     -17.6684      2.00000
     51     -17.5919      2.00000
     52     -17.5262      2.00000
     53     -17.4926      2.00000
     54     -17.4726      2.00000
     55     -17.4353      2.00000
     56     -17.4003      2.00000
     57     -17.3790      2.00000
     58     -17.3652      2.00000
     59     -17.3576      2.00000
     60     -17.3333      2.00000
     61     -17.2938      2.00000
     62     -17.2891      2.00000
     63     -17.2861      2.00000
     64     -17.2735      2.00000
     65     -17.2612      2.00000
     66     -17.2321      2.00000
     67     -17.2003      2.00000
     68     -17.1912      2.00000
     69     -17.1755      2.00000
     70     -17.1587      2.00000
     71     -17.1561      2.00000
     72     -17.1352      2.00000
     73     -17.1283      2.00000
     74     -17.1207      2.00000
     75     -17.0866      2.00000
     76     -17.0832      2.00000
     77     -17.0715      2.00000
     78     -17.0608      2.00000
     79     -17.0555      2.00000
     80     -17.0497      2.00000
     81     -17.0380      2.00000
     82     -17.0326      2.00000
     83     -17.0260      2.00000
     84     -17.0020      2.00000
     85     -16.9860      2.00000
     86     -16.9752      2.00000
     87     -16.9726      2.00000
     88     -16.9557      2.00000
     89     -16.9533      2.00000
     90     -16.9448      2.00000
     91     -16.9413      2.00000
     92     -16.9214      2.00000
     93     -16.9112      2.00000
     94     -16.9037      2.00000
     95     -16.8835      2.00000
     96     -16.8754      2.00000
     97     -16.8689      2.00000
     98     -16.8594      2.00000
     99     -16.8580      2.00000
    100     -16.8467      2.00000
    101     -16.8350      2.00000
    102     -16.8263      2.00000
    103     -16.8253      2.00000
    104     -16.8053      2.00000
    105     -16.7973      2.00000
    106     -16.7825      2.00000
    107     -16.7698      2.00000
    108     -16.7689      2.00000
    109     -16.7628      2.00000
    110     -16.7565      2.00000
    111     -16.7379      2.00000
    112     -16.7228      2.00000
    113     -16.7054      2.00000
    114     -16.7002      2.00000
    115     -16.6975      2.00000
    116     -16.6884      2.00000
    117     -16.6811      2.00000
    118     -16.6784      2.00000
    119     -16.6678      2.00000
    120     -16.6651      2.00000
    121     -16.6446      2.00000
    122     -16.6375      2.00000
    123     -16.6054      2.00000
    124     -16.6036      2.00000
    125     -16.5880      2.00000
    126     -16.5812      2.00000
    127     -16.5689      2.00000
    128     -16.5669      2.00000
    129     -16.5525      2.00000
    130     -16.5498      2.00000
    131     -16.5470      2.00000
    132     -16.4839      2.00000
    133     -16.4757      2.00000
    134     -16.4550      2.00000
    135     -16.4373      2.00000
    136     -16.4345      2.00000
    137     -16.4092      2.00000
    138     -16.3562      2.00000
    139     -16.3504      2.00000
    140     -15.7352      2.00000
    141     -15.6753      2.00000
    142     -15.6511      2.00000
    143     -15.6255      2.00000
    144     -15.5437      2.00000
    145     -15.4970      2.00000
    146     -15.4573      2.00000
    147     -15.4383      2.00000
    148     -15.4231      2.00000
    149     -15.3912      2.00000
    150     -15.3811      2.00000
    151     -15.3699      2.00000
    152     -15.3661      2.00000
    153     -15.3611      2.00000
    154     -15.3454      2.00000
    155     -15.3120      2.00000
    156     -15.3001      2.00000
    157     -15.2814      2.00000
    158     -15.2456      2.00000
    159     -15.2328      2.00000
    160     -15.2056      2.00000
    161     -15.1967      2.00000
    162     -15.1879      2.00000
    163     -15.1836      2.00000
    164     -15.1798      2.00000
    165     -15.1664      2.00000
    166     -15.1568      2.00000
    167     -15.1463      2.00000
    168     -15.1338      2.00000
    169     -15.1264      2.00000
    170     -15.0979      2.00000
    171     -15.0932      2.00000
    172     -15.0705      2.00000
    173     -15.0641      2.00000
    174     -15.0613      2.00000
    175     -15.0180      2.00000
    176     -14.9906      2.00000
    177     -14.9710      2.00000
    178     -14.9705      2.00000
    179     -14.9591      2.00000
    180     -14.9551      2.00000
    181     -14.9411      2.00000
    182     -14.9388      2.00000
    183     -14.9363      2.00000
    184     -14.9334      2.00000
    185     -14.8965      2.00000
    186     -14.8602      2.00000
    187     -14.8551      2.00000
    188     -14.8426      2.00000
    189     -14.8391      2.00000
    190     -14.8309      2.00000
    191     -14.7662      2.00000
    192     -14.7626      2.00000
    193     -14.7497      2.00000
    194     -14.7405      2.00000
    195     -14.6310      2.00000
    196     -14.5860      2.00000
    197     -14.5437      2.00000
    198     -14.4600      2.00000
    199      -7.2710      2.00000
    200      -5.4945      2.00000
    201      -5.2383      2.00000
    202      -5.1894      2.00000
    203      -5.1672      2.00000
    204      -5.1124      2.00000
    205      -4.9912      2.00000
    206      -4.9679      2.00000
    207      -4.9434      2.00000
    208      -4.9302      2.00000
    209      -4.9211      2.00000
    210      -4.8183      2.00000
    211      -4.7387      2.00000
    212      -4.7324      2.00000
    213      -4.6817      2.00000
    214      -4.6725      2.00000
    215      -4.6495      2.00000
    216      -4.5963      2.00000
    217      -4.5919      2.00000
    218      -3.6357      2.00000
    219      -3.3346      2.00000
    220      -3.3070      2.00000
    221      -3.2459      2.00000
    222      -3.1490      2.00000
    223      -3.0972      2.00000
    224      -3.0788      2.00000
    225      -3.0691      2.00000
    226      -3.0585      2.00000
    227      -3.0325      2.00000
    228      -2.9899      2.00000
    229      -2.9470      2.00000
    230      -2.9293      2.00000
    231      -2.9104      2.00000
    232      -2.8710      2.00000
    233      -2.8485      2.00000
    234      -2.8437      2.00000
    235      -2.8349      2.00000
    236      -2.8202      2.00000
    237      -2.8181      2.00000
    238      -2.7997      2.00000
    239      -2.7920      2.00000
    240      -2.7818      2.00000
    241      -2.7606      2.00000
    242      -2.7527      2.00000
    243      -2.7321      2.00000
    244      -2.7209      2.00000
    245      -2.6839      2.00000
    246      -2.6661      2.00000
    247      -2.6557      2.00000
    248      -2.6347      2.00000
    249      -2.6290      2.00000
    250      -2.6102      2.00000
    251      -2.6074      2.00000
    252      -2.5778      2.00000
    253      -2.5633      2.00000
    254      -2.5389      2.00000
    255      -2.5346      2.00000
    256      -2.5244      2.00000
    257      -2.4726      2.00000
    258      -2.4652      2.00000
    259      -2.4543      2.00000
    260      -2.4417      2.00000
    261      -2.3690      2.00000
    262      -2.3570      2.00000
    263      -2.3530      2.00000
    264      -2.3499      2.00000
    265      -2.3359      2.00000
    266      -2.3067      2.00000
    267      -2.2972      2.00000
    268      -2.2856      2.00000
    269      -2.2261      2.00000
    270      -2.2024      2.00000
    271      -2.1998      2.00000
    272      -2.1880      2.00000
    273      -2.1716      2.00000
    274      -2.1566      2.00000
    275      -2.1216      2.00000
    276      -1.9864      2.00000
    277      -1.8406      2.00000
    278      -1.6650      2.00000
    279      -1.3432      2.00000
    280      -1.2616      2.00000
    281      -1.0838      2.00000
    282      -1.0623      2.00000
    283      -1.0359      2.00000
    284      -1.0082      2.00000
    285      -0.9168      2.00000
    286      -0.8989      2.00000
    287      -0.8807      2.00000
    288      -0.8556      2.00000
    289      -0.8391      2.00000
    290      -0.8150      2.00000
    291      -0.7561      2.00000
    292      -0.7421      2.00000
    293      -0.7307      2.00000
    294      -0.7042      2.00000
    295      -0.6755      2.00000
    296      -0.6653      2.00000
    297      -0.6436      2.00000
    298      -0.6239      2.00000
    299      -0.5994      2.00000
    300      -0.5890      2.00000
    301      -0.5876      2.00000
    302      -0.5734      2.00000
    303      -0.5309      2.00000
    304      -0.5250      2.00000
    305      -0.5210      2.00000
    306      -0.4999      2.00000
    307      -0.4469      2.00000
    308      -0.4380      2.00000
    309      -0.4193      2.00000
    310      -0.4101      2.00000
    311      -0.4005      2.00000
    312      -0.3982      2.00000
    313      -0.3929      2.00000
    314      -0.3778      2.00000
    315      -0.3627      2.00000
    316      -0.3364      2.00000
    317      -0.3068      2.00000
    318      -0.2950      2.00000
    319      -0.2826      2.00000
    320      -0.2733      2.00000
    321      -0.2499      2.00000
    322      -0.2401      2.00000
    323      -0.2364      2.00000
    324      -0.2327      2.00000
    325      -0.1797      2.00000
    326      -0.1754      2.00000
    327      -0.1346      2.00000
    328      -0.1237      2.00000
    329      -0.1122      2.00000
    330      -0.0992      2.00000
    331      -0.0926      2.00000
    332      -0.0833      2.00000
    333      -0.0601      2.00000
    334      -0.0549      2.00000
    335      -0.0344      2.00000
    336       0.0024      2.00000
    337       0.0085      2.00000
    338       0.0307      2.00000
    339       0.0865      2.00000
    340       0.1079      2.00000
    341       0.1223      2.00000
    342       0.1238      2.00000
    343       0.1410      2.00000
    344       0.1540      2.00000
    345       0.1889      2.00000
    346       0.2126      2.00000
    347       0.2227      2.00000
    348       0.2395      2.00000
    349       0.2624      2.00000
    350       0.2660      2.00000
    351       0.2856      2.00000
    352       0.2887      2.00000
    353       0.2994      2.00000
    354       0.3124      2.00000
    355       0.3662      2.00000
    356       0.3681      2.00000
    357       0.4010      2.00000
    358       0.4133      2.00000
    359       0.4270      2.00000
    360       0.4294      2.00000
    361       0.4444      2.00000
    362       0.4488      2.00000
    363       0.5229      2.00000
    364       0.5250      2.00000
    365       0.5647      2.00000
    366       0.6437      2.00000
    367       0.6469      2.00000
    368       0.7726      2.00000
    369       0.8034      2.00000
    370       0.8853      2.00000
    371       0.8974      2.00000
    372       0.9059      2.00000
    373       0.9645      2.00000
    374       1.0026      2.00000
    375       1.0163      2.00000
    376       1.0268      2.00000
    377       1.0481      2.00000
    378       1.0604      2.00000
    379       1.0815      2.00000
    380       1.0964      2.00000
    381       1.1212      2.00000
    382       1.1309      2.00000
    383       1.1322      2.00000
    384       1.1519      2.00000
    385       1.1742      2.00000
    386       1.1887      2.00000
    387       1.2019      2.00000
    388       1.2197      2.00000
    389       1.2421      2.00000
    390       1.2528      2.00000
    391       1.2567      2.00000
    392       1.2713      2.00000
    393       1.2840      2.00000
    394       1.3069      2.00000
    395       1.3294      2.00000
    396       1.3469      2.00000
    397       1.3658      2.00000
    398       1.4054      2.00000
    399       1.4339      2.00000
    400       1.4424      2.00000
    401       1.4453      2.00000
    402       1.4569      2.00000
    403       1.4685      2.00000
    404       1.4748      2.00000
    405       1.4810      2.00000
    406       1.4972      2.00000
    407       1.5070      2.00000
    408       1.5602      2.00000
    409       1.5629      2.00000
    410       1.5751      2.00000
    411       1.5795      2.00000
    412       1.5853      2.00000
    413       1.5979      2.00000
    414       1.5990      2.00000
    415       1.6476      2.00000
    416       1.6551      2.00000
    417       1.6723      2.00000
    418       1.6987      2.00000
    419       1.7236      2.00000
    420       1.7372      2.00000
    421       1.7498      2.00000
    422       1.7771      2.00000
    423       1.7900      2.00000
    424       1.8153      2.00000
    425       1.8222      2.00000
    426       1.8783      2.00000
    427       1.9068      2.00000
    428       1.9104      2.00000
    429       1.9178      2.00000
    430       1.9861      2.00000
    431       1.9894      2.00000
    432       2.0033      2.00000
    433       6.7504      0.00000
    434       7.5371      0.00000
    435       7.7069      0.00000
    436       8.0850      0.00000
    437       8.1440      0.00000
    438       8.1582      0.00000
    439       8.1847      0.00000
    440       8.3629      0.00000
    441       8.4361      0.00000
    442       8.4954      0.00000
    443       8.5319      0.00000
    444       8.5559      0.00000
    445       8.5618      0.00000
    446       8.5754      0.00000
    447       8.5820      0.00000
    448       8.6204      0.00000
    449       8.6444      0.00000
    450       8.6782      0.00000
    451       8.7023      0.00000
    452       8.7328      0.00000
    453       8.7551      0.00000
    454       8.7632      0.00000
    455       8.8324      0.00000
    456       8.8458      0.00000
    457       8.8846      0.00000
    458       8.9113      0.00000
    459       8.9218      0.00000
    460       8.9316      0.00000
    461       8.9360      0.00000
    462       8.9477      0.00000
    463       8.9703      0.00000
    464       8.9788      0.00000
    465       8.9927      0.00000
    466       9.0085      0.00000
    467       9.0256      0.00000
    468       9.0505      0.00000
    469       9.0744      0.00000
    470       9.1314      0.00000
    471       9.1478      0.00000
    472       9.1582      0.00000
    473       9.1896      0.00000
    474       9.2050      0.00000
    475       9.2209      0.00000
    476       9.2332      0.00000
    477       9.2570      0.00000
    478       9.2639      0.00000
    479       9.2850      0.00000
    480       9.2894      0.00000
    481       9.3002      0.00000
    482       9.3130      0.00000
    483       9.3152      0.00000
    484       9.3364      0.00000
    485       9.3594      0.00000
    486       9.3809      0.00000
    487       9.4064      0.00000
    488       9.4376      0.00000
    489       9.4426      0.00000
    490       9.4551      0.00000
    491       9.4634      0.00000
    492       9.4797      0.00000
    493       9.4836      0.00000
    494       9.5003      0.00000
    495       9.5073      0.00000
    496       9.5210      0.00000
    497       9.5260      0.00000
    498       9.5418      0.00000
    499       9.5814      0.00000
    500       9.5926      0.00000
    501       9.6036      0.00000
    502       9.6206      0.00000
    503       9.6297      0.00000
    504       9.6425      0.00000
    505       9.6511      0.00000
    506       9.6708      0.00000
    507       9.6816      0.00000
    508       9.6966      0.00000
    509       9.7069      0.00000
    510       9.7300      0.00000
    511       9.7453      0.00000
    512       9.7562      0.00000
    513       9.7648      0.00000
    514       9.7729      0.00000
    515       9.7893      0.00000
    516       9.8127      0.00000
    517       9.8175      0.00000
    518       9.8341      0.00000
    519       9.8450      0.00000
    520       9.8509      0.00000
    521       9.8869      0.00000
    522       9.8883      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2614      2.00000
      2     -36.2537      2.00000
      3     -36.2128      2.00000
      4     -36.1962      2.00000
      5     -36.1448      2.00000
      6     -36.1166      2.00000
      7     -36.1141      2.00000
      8     -36.0567      2.00000
      9     -35.9820      2.00000
     10     -35.9340      2.00000
     11     -35.8573      2.00000
     12     -35.8202      2.00000
     13     -35.8170      2.00000
     14     -35.8019      2.00000
     15     -35.7711      2.00000
     16     -35.7246      2.00000
     17     -35.7071      2.00000
     18     -35.7007      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6612      2.00000
     22     -35.5661      2.00000
     23     -35.5609      2.00000
     24     -35.5473      2.00000
     25     -35.5183      2.00000
     26     -35.5133      2.00000
     27     -35.5053      2.00000
     28     -35.4490      2.00000
     29     -35.4436      2.00000
     30     -35.4356      2.00000
     31     -19.3546      2.00000
     32     -18.6606      2.00000
     33     -18.5178      2.00000
     34     -18.4759      2.00000
     35     -18.3876      2.00000
     36     -18.3334      2.00000
     37     -18.3165      2.00000
     38     -18.2691      2.00000
     39     -18.2292      2.00000
     40     -18.1897      2.00000
     41     -18.1166      2.00000
     42     -18.1018      2.00000
     43     -18.0549      2.00000
     44     -18.0389      2.00000
     45     -18.0142      2.00000
     46     -17.9984      2.00000
     47     -17.9775      2.00000
     48     -17.9101      2.00000
     49     -17.8581      2.00000
     50     -17.6341      2.00000
     51     -17.5998      2.00000
     52     -17.5446      2.00000
     53     -17.4711      2.00000
     54     -17.4590      2.00000
     55     -17.4417      2.00000
     56     -17.4196      2.00000
     57     -17.3868      2.00000
     58     -17.3592      2.00000
     59     -17.3429      2.00000
     60     -17.3190      2.00000
     61     -17.3075      2.00000
     62     -17.2989      2.00000
     63     -17.2846      2.00000
     64     -17.2567      2.00000
     65     -17.2391      2.00000
     66     -17.2148      2.00000
     67     -17.2103      2.00000
     68     -17.1942      2.00000
     69     -17.1823      2.00000
     70     -17.1716      2.00000
     71     -17.1665      2.00000
     72     -17.1460      2.00000
     73     -17.1222      2.00000
     74     -17.1177      2.00000
     75     -17.0993      2.00000
     76     -17.0939      2.00000
     77     -17.0775      2.00000
     78     -17.0681      2.00000
     79     -17.0578      2.00000
     80     -17.0518      2.00000
     81     -17.0377      2.00000
     82     -17.0289      2.00000
     83     -17.0213      2.00000
     84     -17.0165      2.00000
     85     -16.9923      2.00000
     86     -16.9807      2.00000
     87     -16.9761      2.00000
     88     -16.9610      2.00000
     89     -16.9561      2.00000
     90     -16.9405      2.00000
     91     -16.9359      2.00000
     92     -16.9279      2.00000
     93     -16.9145      2.00000
     94     -16.8934      2.00000
     95     -16.8903      2.00000
     96     -16.8817      2.00000
     97     -16.8729      2.00000
     98     -16.8592      2.00000
     99     -16.8552      2.00000
    100     -16.8453      2.00000
    101     -16.8274      2.00000
    102     -16.8180      2.00000
    103     -16.8143      2.00000
    104     -16.8021      2.00000
    105     -16.7918      2.00000
    106     -16.7793      2.00000
    107     -16.7732      2.00000
    108     -16.7689      2.00000
    109     -16.7550      2.00000
    110     -16.7478      2.00000
    111     -16.7407      2.00000
    112     -16.7249      2.00000
    113     -16.7205      2.00000
    114     -16.7106      2.00000
    115     -16.7069      2.00000
    116     -16.7026      2.00000
    117     -16.6908      2.00000
    118     -16.6802      2.00000
    119     -16.6661      2.00000
    120     -16.6442      2.00000
    121     -16.6340      2.00000
    122     -16.6257      2.00000
    123     -16.6073      2.00000
    124     -16.5937      2.00000
    125     -16.5906      2.00000
    126     -16.5857      2.00000
    127     -16.5788      2.00000
    128     -16.5640      2.00000
    129     -16.5526      2.00000
    130     -16.5521      2.00000
    131     -16.5387      2.00000
    132     -16.5023      2.00000
    133     -16.4775      2.00000
    134     -16.4500      2.00000
    135     -16.4411      2.00000
    136     -16.4144      2.00000
    137     -16.4033      2.00000
    138     -16.3717      2.00000
    139     -16.3482      2.00000
    140     -15.7402      2.00000
    141     -15.6745      2.00000
    142     -15.6366      2.00000
    143     -15.6104      2.00000
    144     -15.5315      2.00000
    145     -15.4904      2.00000
    146     -15.4777      2.00000
    147     -15.4567      2.00000
    148     -15.4296      2.00000
    149     -15.4039      2.00000
    150     -15.3788      2.00000
    151     -15.3714      2.00000
    152     -15.3619      2.00000
    153     -15.3491      2.00000
    154     -15.3324      2.00000
    155     -15.3149      2.00000
    156     -15.2971      2.00000
    157     -15.2877      2.00000
    158     -15.2449      2.00000
    159     -15.2272      2.00000
    160     -15.2213      2.00000
    161     -15.2091      2.00000
    162     -15.1983      2.00000
    163     -15.1879      2.00000
    164     -15.1815      2.00000
    165     -15.1752      2.00000
    166     -15.1681      2.00000
    167     -15.1493      2.00000
    168     -15.1394      2.00000
    169     -15.1201      2.00000
    170     -15.0960      2.00000
    171     -15.0774      2.00000
    172     -15.0753      2.00000
    173     -15.0567      2.00000
    174     -15.0443      2.00000
    175     -15.0349      2.00000
    176     -15.0187      2.00000
    177     -15.0083      2.00000
    178     -14.9887      2.00000
    179     -14.9792      2.00000
    180     -14.9610      2.00000
    181     -14.9335      2.00000
    182     -14.9213      2.00000
    183     -14.9195      2.00000
    184     -14.8998      2.00000
    185     -14.8864      2.00000
    186     -14.8694      2.00000
    187     -14.8586      2.00000
    188     -14.8464      2.00000
    189     -14.8278      2.00000
    190     -14.8020      2.00000
    191     -14.7737      2.00000
    192     -14.7616      2.00000
    193     -14.7404      2.00000
    194     -14.7278      2.00000
    195     -14.6100      2.00000
    196     -14.5822      2.00000
    197     -14.5320      2.00000
    198     -14.4632      2.00000
    199      -7.2714      2.00000
    200      -5.4095      2.00000
    201      -5.2912      2.00000
    202      -5.2105      2.00000
    203      -5.0990      2.00000
    204      -5.0723      2.00000
    205      -5.0018      2.00000
    206      -4.9833      2.00000
    207      -4.9655      2.00000
    208      -4.9359      2.00000
    209      -4.8841      2.00000
    210      -4.8044      2.00000
    211      -4.7958      2.00000
    212      -4.7503      2.00000
    213      -4.7058      2.00000
    214      -4.6808      2.00000
    215      -4.6630      2.00000
    216      -4.6077      2.00000
    217      -4.5406      2.00000
    218      -3.7648      2.00000
    219      -3.4195      2.00000
    220      -3.3920      2.00000
    221      -3.2784      2.00000
    222      -3.2048      2.00000
    223      -3.1349      2.00000
    224      -3.1104      2.00000
    225      -3.0946      2.00000
    226      -3.0712      2.00000
    227      -3.0547      2.00000
    228      -3.0137      2.00000
    229      -2.9885      2.00000
    230      -2.9643      2.00000
    231      -2.9590      2.00000
    232      -2.9307      2.00000
    233      -2.9216      2.00000
    234      -2.8987      2.00000
    235      -2.8591      2.00000
    236      -2.8010      2.00000
    237      -2.7902      2.00000
    238      -2.7769      2.00000
    239      -2.7660      2.00000
    240      -2.7548      2.00000
    241      -2.7370      2.00000
    242      -2.7332      2.00000
    243      -2.7189      2.00000
    244      -2.6974      2.00000
    245      -2.6877      2.00000
    246      -2.6695      2.00000
    247      -2.6494      2.00000
    248      -2.6369      2.00000
    249      -2.6286      2.00000
    250      -2.5925      2.00000
    251      -2.5900      2.00000
    252      -2.5752      2.00000
    253      -2.5594      2.00000
    254      -2.5415      2.00000
    255      -2.5164      2.00000
    256      -2.4947      2.00000
    257      -2.4848      2.00000
    258      -2.4557      2.00000
    259      -2.4478      2.00000
    260      -2.4060      2.00000
    261      -2.3829      2.00000
    262      -2.3725      2.00000
    263      -2.3459      2.00000
    264      -2.3345      2.00000
    265      -2.2838      2.00000
    266      -2.2714      2.00000
    267      -2.2342      2.00000
    268      -2.2252      2.00000
    269      -2.1965      2.00000
    270      -2.1788      2.00000
    271      -2.1508      2.00000
    272      -2.1239      2.00000
    273      -2.1061      2.00000
    274      -2.0931      2.00000
    275      -2.0561      2.00000
    276      -1.9788      2.00000
    277      -1.8401      2.00000
    278      -1.6601      2.00000
    279      -1.2024      2.00000
    280      -1.1532      2.00000
    281      -1.0706      2.00000
    282      -1.0529      2.00000
    283      -0.9769      2.00000
    284      -0.9658      2.00000
    285      -0.9465      2.00000
    286      -0.8636      2.00000
    287      -0.8383      2.00000
    288      -0.8207      2.00000
    289      -0.7956      2.00000
    290      -0.7775      2.00000
    291      -0.7476      2.00000
    292      -0.7343      2.00000
    293      -0.7208      2.00000
    294      -0.7042      2.00000
    295      -0.6912      2.00000
    296      -0.6712      2.00000
    297      -0.6578      2.00000
    298      -0.6411      2.00000
    299      -0.6125      2.00000
    300      -0.6039      2.00000
    301      -0.5965      2.00000
    302      -0.5633      2.00000
    303      -0.5497      2.00000
    304      -0.5408      2.00000
    305      -0.4967      2.00000
    306      -0.4913      2.00000
    307      -0.4699      2.00000
    308      -0.4520      2.00000
    309      -0.4376      2.00000
    310      -0.4212      2.00000
    311      -0.3929      2.00000
    312      -0.3710      2.00000
    313      -0.3641      2.00000
    314      -0.3542      2.00000
    315      -0.3414      2.00000
    316      -0.3335      2.00000
    317      -0.3064      2.00000
    318      -0.3006      2.00000
    319      -0.2906      2.00000
    320      -0.2851      2.00000
    321      -0.2616      2.00000
    322      -0.2360      2.00000
    323      -0.2256      2.00000
    324      -0.2246      2.00000
    325      -0.2078      2.00000
    326      -0.1915      2.00000
    327      -0.1800      2.00000
    328      -0.1483      2.00000
    329      -0.1434      2.00000
    330      -0.1259      2.00000
    331      -0.1182      2.00000
    332      -0.1076      2.00000
    333      -0.0681      2.00000
    334      -0.0606      2.00000
    335      -0.0463      2.00000
    336      -0.0034      2.00000
    337       0.0126      2.00000
    338       0.0166      2.00000
    339       0.0422      2.00000
    340       0.0512      2.00000
    341       0.0648      2.00000
    342       0.0877      2.00000
    343       0.0981      2.00000
    344       0.1308      2.00000
    345       0.1589      2.00000
    346       0.1715      2.00000
    347       0.2004      2.00000
    348       0.2180      2.00000
    349       0.2310      2.00000
    350       0.2468      2.00000
    351       0.2535      2.00000
    352       0.2816      2.00000
    353       0.3007      2.00000
    354       0.3332      2.00000
    355       0.3443      2.00000
    356       0.3751      2.00000
    357       0.4094      2.00000
    358       0.4267      2.00000
    359       0.4564      2.00000
    360       0.4714      2.00000
    361       0.4877      2.00000
    362       0.5296      2.00000
    363       0.5524      2.00000
    364       0.5618      2.00000
    365       0.6454      2.00000
    366       0.6755      2.00000
    367       0.6963      2.00000
    368       0.7173      2.00000
    369       0.7437      2.00000
    370       0.8062      2.00000
    371       0.8639      2.00000
    372       0.9107      2.00000
    373       0.9552      2.00000
    374       0.9804      2.00000
    375       1.0065      2.00000
    376       1.0369      2.00000
    377       1.0724      2.00000
    378       1.0853      2.00000
    379       1.1038      2.00000
    380       1.1118      2.00000
    381       1.1352      2.00000
    382       1.1627      2.00000
    383       1.1801      2.00000
    384       1.1880      2.00000
    385       1.2159      2.00000
    386       1.2264      2.00000
    387       1.2380      2.00000
    388       1.2497      2.00000
    389       1.2577      2.00000
    390       1.2621      2.00000
    391       1.2926      2.00000
    392       1.3021      2.00000
    393       1.3135      2.00000
    394       1.3156      2.00000
    395       1.3373      2.00000
    396       1.3591      2.00000
    397       1.3696      2.00000
    398       1.3936      2.00000
    399       1.3966      2.00000
    400       1.4141      2.00000
    401       1.4368      2.00000
    402       1.4435      2.00000
    403       1.4675      2.00000
    404       1.4710      2.00000
    405       1.4755      2.00000
    406       1.4953      2.00000
    407       1.5088      2.00000
    408       1.5186      2.00000
    409       1.5326      2.00000
    410       1.5398      2.00000
    411       1.5543      2.00000
    412       1.5731      2.00000
    413       1.5906      2.00000
    414       1.6027      2.00000
    415       1.6167      2.00000
    416       1.6227      2.00000
    417       1.6472      2.00000
    418       1.6691      2.00000
    419       1.6896      2.00000
    420       1.7032      2.00000
    421       1.7122      2.00000
    422       1.7380      2.00000
    423       1.7633      2.00000
    424       1.7776      2.00000
    425       1.7936      2.00000
    426       1.8083      2.00000
    427       1.8332      2.00000
    428       1.8756      2.00000
    429       1.9299      2.00000
    430       1.9629      2.00000
    431       1.9903      2.00000
    432       2.0396      2.00000
    433       7.1194      0.00000
    434       7.9009      0.00000
    435       7.9728      0.00000
    436       8.0596      0.00000
    437       8.1038      0.00000
    438       8.1794      0.00000
    439       8.2340      0.00000
    440       8.2978      0.00000
    441       8.3852      0.00000
    442       8.4579      0.00000
    443       8.4801      0.00000
    444       8.4918      0.00000
    445       8.5388      0.00000
    446       8.5667      0.00000
    447       8.5982      0.00000
    448       8.6054      0.00000
    449       8.6473      0.00000
    450       8.6839      0.00000
    451       8.7156      0.00000
    452       8.7273      0.00000
    453       8.7539      0.00000
    454       8.7954      0.00000
    455       8.8194      0.00000
    456       8.8301      0.00000
    457       8.8611      0.00000
    458       8.8773      0.00000
    459       8.8982      0.00000
    460       8.9116      0.00000
    461       8.9504      0.00000
    462       8.9730      0.00000
    463       9.0065      0.00000
    464       9.0146      0.00000
    465       9.0239      0.00000
    466       9.0296      0.00000
    467       9.0886      0.00000
    468       9.0921      0.00000
    469       9.1185      0.00000
    470       9.1281      0.00000
    471       9.1443      0.00000
    472       9.1658      0.00000
    473       9.1768      0.00000
    474       9.1954      0.00000
    475       9.2070      0.00000
    476       9.2222      0.00000
    477       9.2315      0.00000
    478       9.2539      0.00000
    479       9.2669      0.00000
    480       9.2788      0.00000
    481       9.2938      0.00000
    482       9.3107      0.00000
    483       9.3201      0.00000
    484       9.3345      0.00000
    485       9.3595      0.00000
    486       9.3656      0.00000
    487       9.3784      0.00000
    488       9.3961      0.00000
    489       9.3973      0.00000
    490       9.4096      0.00000
    491       9.4188      0.00000
    492       9.4425      0.00000
    493       9.4580      0.00000
    494       9.4597      0.00000
    495       9.4851      0.00000
    496       9.5137      0.00000
    497       9.5208      0.00000
    498       9.5368      0.00000
    499       9.5482      0.00000
    500       9.5590      0.00000
    501       9.5683      0.00000
    502       9.5876      0.00000
    503       9.6039      0.00000
    504       9.6077      0.00000
    505       9.6152      0.00000
    506       9.6344      0.00000
    507       9.6501      0.00000
    508       9.6635      0.00000
    509       9.6766      0.00000
    510       9.6899      0.00000
    511       9.7068      0.00000
    512       9.7190      0.00000
    513       9.7284      0.00000
    514       9.7451      0.00000
    515       9.7633      0.00000
    516       9.7672      0.00000
    517       9.7951      0.00000
    518       9.8161      0.00000
    519       9.8261      0.00000
    520       9.8299      0.00000
    521       9.8480      0.00000
    522       9.8845      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2614      2.00000
      2     -36.2537      2.00000
      3     -36.2128      2.00000
      4     -36.1962      2.00000
      5     -36.1448      2.00000
      6     -36.1166      2.00000
      7     -36.1141      2.00000
      8     -36.0567      2.00000
      9     -35.9820      2.00000
     10     -35.9340      2.00000
     11     -35.8573      2.00000
     12     -35.8202      2.00000
     13     -35.8170      2.00000
     14     -35.8019      2.00000
     15     -35.7711      2.00000
     16     -35.7246      2.00000
     17     -35.7071      2.00000
     18     -35.7007      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6612      2.00000
     22     -35.5661      2.00000
     23     -35.5609      2.00000
     24     -35.5473      2.00000
     25     -35.5183      2.00000
     26     -35.5133      2.00000
     27     -35.5053      2.00000
     28     -35.4490      2.00000
     29     -35.4436      2.00000
     30     -35.4356      2.00000
     31     -19.3539      2.00000
     32     -18.6561      2.00000
     33     -18.5457      2.00000
     34     -18.4547      2.00000
     35     -18.3726      2.00000
     36     -18.3429      2.00000
     37     -18.3352      2.00000
     38     -18.2526      2.00000
     39     -18.2317      2.00000
     40     -18.1905      2.00000
     41     -18.1239      2.00000
     42     -18.1022      2.00000
     43     -18.0487      2.00000
     44     -18.0313      2.00000
     45     -18.0154      2.00000
     46     -17.9928      2.00000
     47     -17.9816      2.00000
     48     -17.9222      2.00000
     49     -17.8531      2.00000
     50     -17.6252      2.00000
     51     -17.6028      2.00000
     52     -17.5366      2.00000
     53     -17.4690      2.00000
     54     -17.4573      2.00000
     55     -17.4398      2.00000
     56     -17.4240      2.00000
     57     -17.3876      2.00000
     58     -17.3660      2.00000
     59     -17.3357      2.00000
     60     -17.3208      2.00000
     61     -17.3080      2.00000
     62     -17.3048      2.00000
     63     -17.2764      2.00000
     64     -17.2611      2.00000
     65     -17.2389      2.00000
     66     -17.2219      2.00000
     67     -17.2105      2.00000
     68     -17.1927      2.00000
     69     -17.1890      2.00000
     70     -17.1775      2.00000
     71     -17.1642      2.00000
     72     -17.1360      2.00000
     73     -17.1190      2.00000
     74     -17.1115      2.00000
     75     -17.1036      2.00000
     76     -17.0911      2.00000
     77     -17.0792      2.00000
     78     -17.0704      2.00000
     79     -17.0622      2.00000
     80     -17.0496      2.00000
     81     -17.0432      2.00000
     82     -17.0260      2.00000
     83     -17.0141      2.00000
     84     -17.0089      2.00000
     85     -16.9946      2.00000
     86     -16.9826      2.00000
     87     -16.9814      2.00000
     88     -16.9723      2.00000
     89     -16.9627      2.00000
     90     -16.9572      2.00000
     91     -16.9421      2.00000
     92     -16.9299      2.00000
     93     -16.9002      2.00000
     94     -16.8895      2.00000
     95     -16.8841      2.00000
     96     -16.8773      2.00000
     97     -16.8693      2.00000
     98     -16.8580      2.00000
     99     -16.8489      2.00000
    100     -16.8407      2.00000
    101     -16.8308      2.00000
    102     -16.8188      2.00000
    103     -16.8065      2.00000
    104     -16.8008      2.00000
    105     -16.7944      2.00000
    106     -16.7838      2.00000
    107     -16.7800      2.00000
    108     -16.7663      2.00000
    109     -16.7580      2.00000
    110     -16.7545      2.00000
    111     -16.7470      2.00000
    112     -16.7368      2.00000
    113     -16.7164      2.00000
    114     -16.7077      2.00000
    115     -16.7069      2.00000
    116     -16.7018      2.00000
    117     -16.6892      2.00000
    118     -16.6737      2.00000
    119     -16.6635      2.00000
    120     -16.6412      2.00000
    121     -16.6344      2.00000
    122     -16.6265      2.00000
    123     -16.6076      2.00000
    124     -16.5954      2.00000
    125     -16.5901      2.00000
    126     -16.5831      2.00000
    127     -16.5782      2.00000
    128     -16.5626      2.00000
    129     -16.5540      2.00000
    130     -16.5508      2.00000
    131     -16.5374      2.00000
    132     -16.4993      2.00000
    133     -16.4782      2.00000
    134     -16.4545      2.00000
    135     -16.4411      2.00000
    136     -16.4106      2.00000
    137     -16.4035      2.00000
    138     -16.3764      2.00000
    139     -16.3453      2.00000
    140     -15.7211      2.00000
    141     -15.6832      2.00000
    142     -15.6251      2.00000
    143     -15.6123      2.00000
    144     -15.5322      2.00000
    145     -15.4997      2.00000
    146     -15.4900      2.00000
    147     -15.4497      2.00000
    148     -15.4239      2.00000
    149     -15.3989      2.00000
    150     -15.3864      2.00000
    151     -15.3747      2.00000
    152     -15.3663      2.00000
    153     -15.3501      2.00000
    154     -15.3339      2.00000
    155     -15.3203      2.00000
    156     -15.2988      2.00000
    157     -15.2817      2.00000
    158     -15.2475      2.00000
    159     -15.2354      2.00000
    160     -15.2198      2.00000
    161     -15.2006      2.00000
    162     -15.1940      2.00000
    163     -15.1845      2.00000
    164     -15.1824      2.00000
    165     -15.1743      2.00000
    166     -15.1623      2.00000
    167     -15.1568      2.00000
    168     -15.1401      2.00000
    169     -15.1149      2.00000
    170     -15.1009      2.00000
    171     -15.0898      2.00000
    172     -15.0720      2.00000
    173     -15.0564      2.00000
    174     -15.0485      2.00000
    175     -15.0318      2.00000
    176     -15.0097      2.00000
    177     -15.0010      2.00000
    178     -14.9919      2.00000
    179     -14.9767      2.00000
    180     -14.9571      2.00000
    181     -14.9380      2.00000
    182     -14.9256      2.00000
    183     -14.9120      2.00000
    184     -14.9021      2.00000
    185     -14.8932      2.00000
    186     -14.8675      2.00000
    187     -14.8592      2.00000
    188     -14.8435      2.00000
    189     -14.8348      2.00000
    190     -14.7959      2.00000
    191     -14.7707      2.00000
    192     -14.7655      2.00000
    193     -14.7412      2.00000
    194     -14.7272      2.00000
    195     -14.6101      2.00000
    196     -14.5835      2.00000
    197     -14.5317      2.00000
    198     -14.4632      2.00000
    199      -7.2712      2.00000
    200      -5.3869      2.00000
    201      -5.2848      2.00000
    202      -5.2483      2.00000
    203      -5.1058      2.00000
    204      -5.0669      2.00000
    205      -5.0072      2.00000
    206      -4.9719      2.00000
    207      -4.9555      2.00000
    208      -4.9422      2.00000
    209      -4.8868      2.00000
    210      -4.8048      2.00000
    211      -4.7939      2.00000
    212      -4.7483      2.00000
    213      -4.7005      2.00000
    214      -4.6786      2.00000
    215      -4.6672      2.00000
    216      -4.6104      2.00000
    217      -4.5411      2.00000
    218      -3.6905      2.00000
    219      -3.4971      2.00000
    220      -3.3761      2.00000
    221      -3.2661      2.00000
    222      -3.2388      2.00000
    223      -3.1338      2.00000
    224      -3.1211      2.00000
    225      -3.0951      2.00000
    226      -3.0608      2.00000
    227      -3.0492      2.00000
    228      -3.0103      2.00000
    229      -2.9907      2.00000
    230      -2.9686      2.00000
    231      -2.9682      2.00000
    232      -2.9606      2.00000
    233      -2.9109      2.00000
    234      -2.8940      2.00000
    235      -2.8795      2.00000
    236      -2.8014      2.00000
    237      -2.7945      2.00000
    238      -2.7840      2.00000
    239      -2.7480      2.00000
    240      -2.7407      2.00000
    241      -2.7285      2.00000
    242      -2.7189      2.00000
    243      -2.7106      2.00000
    244      -2.7022      2.00000
    245      -2.6872      2.00000
    246      -2.6802      2.00000
    247      -2.6618      2.00000
    248      -2.6448      2.00000
    249      -2.6240      2.00000
    250      -2.6094      2.00000
    251      -2.5950      2.00000
    252      -2.5612      2.00000
    253      -2.5501      2.00000
    254      -2.5437      2.00000
    255      -2.5172      2.00000
    256      -2.4987      2.00000
    257      -2.4793      2.00000
    258      -2.4543      2.00000
    259      -2.4452      2.00000
    260      -2.4027      2.00000
    261      -2.3901      2.00000
    262      -2.3771      2.00000
    263      -2.3381      2.00000
    264      -2.3372      2.00000
    265      -2.2963      2.00000
    266      -2.2744      2.00000
    267      -2.2275      2.00000
    268      -2.2192      2.00000
    269      -2.1857      2.00000
    270      -2.1787      2.00000
    271      -2.1505      2.00000
    272      -2.1297      2.00000
    273      -2.0975      2.00000
    274      -2.0773      2.00000
    275      -2.0584      2.00000
    276      -1.9793      2.00000
    277      -1.8279      2.00000
    278      -1.6595      2.00000
    279      -1.1995      2.00000
    280      -1.1523      2.00000
    281      -1.0778      2.00000
    282      -1.0562      2.00000
    283      -0.9913      2.00000
    284      -0.9482      2.00000
    285      -0.9309      2.00000
    286      -0.8919      2.00000
    287      -0.8505      2.00000
    288      -0.8150      2.00000
    289      -0.7943      2.00000
    290      -0.7767      2.00000
    291      -0.7419      2.00000
    292      -0.7281      2.00000
    293      -0.7176      2.00000
    294      -0.7048      2.00000
    295      -0.6836      2.00000
    296      -0.6597      2.00000
    297      -0.6460      2.00000
    298      -0.6385      2.00000
    299      -0.6286      2.00000
    300      -0.6151      2.00000
    301      -0.5847      2.00000
    302      -0.5610      2.00000
    303      -0.5407      2.00000
    304      -0.5347      2.00000
    305      -0.5303      2.00000
    306      -0.4855      2.00000
    307      -0.4716      2.00000
    308      -0.4629      2.00000
    309      -0.4411      2.00000
    310      -0.4293      2.00000
    311      -0.3936      2.00000
    312      -0.3905      2.00000
    313      -0.3678      2.00000
    314      -0.3565      2.00000
    315      -0.3400      2.00000
    316      -0.3200      2.00000
    317      -0.3109      2.00000
    318      -0.2984      2.00000
    319      -0.2892      2.00000
    320      -0.2665      2.00000
    321      -0.2628      2.00000
    322      -0.2341      2.00000
    323      -0.2299      2.00000
    324      -0.2245      2.00000
    325      -0.2062      2.00000
    326      -0.1996      2.00000
    327      -0.1741      2.00000
    328      -0.1544      2.00000
    329      -0.1388      2.00000
    330      -0.1274      2.00000
    331      -0.1137      2.00000
    332      -0.0958      2.00000
    333      -0.0669      2.00000
    334      -0.0537      2.00000
    335      -0.0286      2.00000
    336      -0.0067      2.00000
    337      -0.0025      2.00000
    338       0.0139      2.00000
    339       0.0351      2.00000
    340       0.0527      2.00000
    341       0.0628      2.00000
    342       0.0772      2.00000
    343       0.0972      2.00000
    344       0.1359      2.00000
    345       0.1657      2.00000
    346       0.1739      2.00000
    347       0.1917      2.00000
    348       0.2124      2.00000
    349       0.2276      2.00000
    350       0.2531      2.00000
    351       0.2540      2.00000
    352       0.2808      2.00000
    353       0.3033      2.00000
    354       0.3306      2.00000
    355       0.3416      2.00000
    356       0.3816      2.00000
    357       0.4057      2.00000
    358       0.4232      2.00000
    359       0.4493      2.00000
    360       0.4789      2.00000
    361       0.4869      2.00000
    362       0.5189      2.00000
    363       0.5530      2.00000
    364       0.5612      2.00000
    365       0.6415      2.00000
    366       0.6754      2.00000
    367       0.6940      2.00000
    368       0.7209      2.00000
    369       0.7414      2.00000
    370       0.8079      2.00000
    371       0.8774      2.00000
    372       0.9247      2.00000
    373       0.9534      2.00000
    374       0.9927      2.00000
    375       1.0189      2.00000
    376       1.0538      2.00000
    377       1.0677      2.00000
    378       1.0895      2.00000
    379       1.0943      2.00000
    380       1.1078      2.00000
    381       1.1228      2.00000
    382       1.1556      2.00000
    383       1.1784      2.00000
    384       1.1996      2.00000
    385       1.2099      2.00000
    386       1.2202      2.00000
    387       1.2331      2.00000
    388       1.2480      2.00000
    389       1.2507      2.00000
    390       1.2631      2.00000
    391       1.2811      2.00000
    392       1.2943      2.00000
    393       1.3209      2.00000
    394       1.3313      2.00000
    395       1.3480      2.00000
    396       1.3596      2.00000
    397       1.3793      2.00000
    398       1.3910      2.00000
    399       1.4014      2.00000
    400       1.4173      2.00000
    401       1.4394      2.00000
    402       1.4448      2.00000
    403       1.4487      2.00000
    404       1.4672      2.00000
    405       1.4773      2.00000
    406       1.4946      2.00000
    407       1.5076      2.00000
    408       1.5117      2.00000
    409       1.5210      2.00000
    410       1.5409      2.00000
    411       1.5529      2.00000
    412       1.5728      2.00000
    413       1.6013      2.00000
    414       1.6071      2.00000
    415       1.6193      2.00000
    416       1.6217      2.00000
    417       1.6477      2.00000
    418       1.6703      2.00000
    419       1.6854      2.00000
    420       1.7067      2.00000
    421       1.7164      2.00000
    422       1.7356      2.00000
    423       1.7552      2.00000
    424       1.7828      2.00000
    425       1.8014      2.00000
    426       1.8112      2.00000
    427       1.8315      2.00000
    428       1.8743      2.00000
    429       1.9289      2.00000
    430       1.9626      2.00000
    431       1.9913      2.00000
    432       2.0382      2.00000
    433       7.1205      0.00000
    434       7.8507      0.00000
    435       7.9726      0.00000
    436       8.0685      0.00000
    437       8.1088      0.00000
    438       8.1821      0.00000
    439       8.2472      0.00000
    440       8.2952      0.00000
    441       8.3970      0.00000
    442       8.4513      0.00000
    443       8.4712      0.00000
    444       8.4848      0.00000
    445       8.5286      0.00000
    446       8.5775      0.00000
    447       8.6223      0.00000
    448       8.6246      0.00000
    449       8.6567      0.00000
    450       8.6910      0.00000
    451       8.7265      0.00000
    452       8.7526      0.00000
    453       8.7650      0.00000
    454       8.7825      0.00000
    455       8.8127      0.00000
    456       8.8339      0.00000
    457       8.8718      0.00000
    458       8.8828      0.00000
    459       8.9109      0.00000
    460       8.9254      0.00000
    461       8.9420      0.00000
    462       8.9549      0.00000
    463       8.9972      0.00000
    464       9.0073      0.00000
    465       9.0261      0.00000
    466       9.0312      0.00000
    467       9.0606      0.00000
    468       9.0931      0.00000
    469       9.1107      0.00000
    470       9.1388      0.00000
    471       9.1460      0.00000
    472       9.1592      0.00000
    473       9.1693      0.00000
    474       9.1933      0.00000
    475       9.1975      0.00000
    476       9.2194      0.00000
    477       9.2279      0.00000
    478       9.2355      0.00000
    479       9.2641      0.00000
    480       9.2797      0.00000
    481       9.2941      0.00000
    482       9.2996      0.00000
    483       9.3217      0.00000
    484       9.3425      0.00000
    485       9.3523      0.00000
    486       9.3603      0.00000
    487       9.3687      0.00000
    488       9.3823      0.00000
    489       9.4067      0.00000
    490       9.4216      0.00000
    491       9.4282      0.00000
    492       9.4437      0.00000
    493       9.4583      0.00000
    494       9.4799      0.00000
    495       9.5003      0.00000
    496       9.5178      0.00000
    497       9.5242      0.00000
    498       9.5359      0.00000
    499       9.5410      0.00000
    500       9.5545      0.00000
    501       9.5710      0.00000
    502       9.5819      0.00000
    503       9.5984      0.00000
    504       9.6042      0.00000
    505       9.6174      0.00000
    506       9.6310      0.00000
    507       9.6471      0.00000
    508       9.6657      0.00000
    509       9.6704      0.00000
    510       9.6852      0.00000
    511       9.6938      0.00000
    512       9.7145      0.00000
    513       9.7304      0.00000
    514       9.7389      0.00000
    515       9.7462      0.00000
    516       9.7699      0.00000
    517       9.8123      0.00000
    518       9.8224      0.00000
    519       9.8299      0.00000
    520       9.8466      0.00000
    521       9.8605      0.00000
    522       9.8773      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2614      2.00000
      2     -36.2537      2.00000
      3     -36.2128      2.00000
      4     -36.1962      2.00000
      5     -36.1448      2.00000
      6     -36.1166      2.00000
      7     -36.1141      2.00000
      8     -36.0567      2.00000
      9     -35.9820      2.00000
     10     -35.9340      2.00000
     11     -35.8573      2.00000
     12     -35.8202      2.00000
     13     -35.8170      2.00000
     14     -35.8019      2.00000
     15     -35.7711      2.00000
     16     -35.7246      2.00000
     17     -35.7071      2.00000
     18     -35.7007      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6612      2.00000
     22     -35.5661      2.00000
     23     -35.5609      2.00000
     24     -35.5473      2.00000
     25     -35.5183      2.00000
     26     -35.5133      2.00000
     27     -35.5053      2.00000
     28     -35.4490      2.00000
     29     -35.4436      2.00000
     30     -35.4356      2.00000
     31     -19.3526      2.00000
     32     -18.6498      2.00000
     33     -18.5508      2.00000
     34     -18.4582      2.00000
     35     -18.3910      2.00000
     36     -18.3428      2.00000
     37     -18.3000      2.00000
     38     -18.2732      2.00000
     39     -18.2154      2.00000
     40     -18.2060      2.00000
     41     -18.1286      2.00000
     42     -18.1011      2.00000
     43     -18.0383      2.00000
     44     -18.0288      2.00000
     45     -18.0196      2.00000
     46     -18.0031      2.00000
     47     -17.9843      2.00000
     48     -17.9180      2.00000
     49     -17.8538      2.00000
     50     -17.6389      2.00000
     51     -17.5946      2.00000
     52     -17.4863      2.00000
     53     -17.4714      2.00000
     54     -17.4591      2.00000
     55     -17.4468      2.00000
     56     -17.4334      2.00000
     57     -17.3833      2.00000
     58     -17.3727      2.00000
     59     -17.3450      2.00000
     60     -17.3334      2.00000
     61     -17.3184      2.00000
     62     -17.2962      2.00000
     63     -17.2809      2.00000
     64     -17.2472      2.00000
     65     -17.2324      2.00000
     66     -17.2242      2.00000
     67     -17.2099      2.00000
     68     -17.1931      2.00000
     69     -17.1867      2.00000
     70     -17.1683      2.00000
     71     -17.1641      2.00000
     72     -17.1524      2.00000
     73     -17.1347      2.00000
     74     -17.1248      2.00000
     75     -17.1034      2.00000
     76     -17.0905      2.00000
     77     -17.0764      2.00000
     78     -17.0622      2.00000
     79     -17.0599      2.00000
     80     -17.0453      2.00000
     81     -17.0347      2.00000
     82     -17.0219      2.00000
     83     -17.0215      2.00000
     84     -16.9997      2.00000
     85     -16.9865      2.00000
     86     -16.9790      2.00000
     87     -16.9756      2.00000
     88     -16.9720      2.00000
     89     -16.9533      2.00000
     90     -16.9528      2.00000
     91     -16.9383      2.00000
     92     -16.9239      2.00000
     93     -16.9188      2.00000
     94     -16.9140      2.00000
     95     -16.8885      2.00000
     96     -16.8801      2.00000
     97     -16.8697      2.00000
     98     -16.8601      2.00000
     99     -16.8466      2.00000
    100     -16.8388      2.00000
    101     -16.8379      2.00000
    102     -16.8174      2.00000
    103     -16.8150      2.00000
    104     -16.7982      2.00000
    105     -16.7838      2.00000
    106     -16.7822      2.00000
    107     -16.7772      2.00000
    108     -16.7692      2.00000
    109     -16.7543      2.00000
    110     -16.7521      2.00000
    111     -16.7412      2.00000
    112     -16.7370      2.00000
    113     -16.7190      2.00000
    114     -16.7116      2.00000
    115     -16.7063      2.00000
    116     -16.6983      2.00000
    117     -16.6841      2.00000
    118     -16.6754      2.00000
    119     -16.6669      2.00000
    120     -16.6453      2.00000
    121     -16.6319      2.00000
    122     -16.6274      2.00000
    123     -16.6077      2.00000
    124     -16.5968      2.00000
    125     -16.5940      2.00000
    126     -16.5839      2.00000
    127     -16.5769      2.00000
    128     -16.5637      2.00000
    129     -16.5534      2.00000
    130     -16.5516      2.00000
    131     -16.5380      2.00000
    132     -16.4998      2.00000
    133     -16.4777      2.00000
    134     -16.4506      2.00000
    135     -16.4405      2.00000
    136     -16.4111      2.00000
    137     -16.4052      2.00000
    138     -16.3739      2.00000
    139     -16.3469      2.00000
    140     -15.7391      2.00000
    141     -15.6750      2.00000
    142     -15.6298      2.00000
    143     -15.5869      2.00000
    144     -15.5360      2.00000
    145     -15.4901      2.00000
    146     -15.4833      2.00000
    147     -15.4517      2.00000
    148     -15.4421      2.00000
    149     -15.4104      2.00000
    150     -15.3893      2.00000
    151     -15.3790      2.00000
    152     -15.3527      2.00000
    153     -15.3403      2.00000
    154     -15.3235      2.00000
    155     -15.3156      2.00000
    156     -15.3088      2.00000
    157     -15.2839      2.00000
    158     -15.2453      2.00000
    159     -15.2310      2.00000
    160     -15.2169      2.00000
    161     -15.2126      2.00000
    162     -15.2018      2.00000
    163     -15.1890      2.00000
    164     -15.1759      2.00000
    165     -15.1734      2.00000
    166     -15.1688      2.00000
    167     -15.1563      2.00000
    168     -15.1369      2.00000
    169     -15.1085      2.00000
    170     -15.0945      2.00000
    171     -15.0889      2.00000
    172     -15.0790      2.00000
    173     -15.0526      2.00000
    174     -15.0477      2.00000
    175     -15.0389      2.00000
    176     -15.0118      2.00000
    177     -15.0026      2.00000
    178     -14.9886      2.00000
    179     -14.9824      2.00000
    180     -14.9562      2.00000
    181     -14.9371      2.00000
    182     -14.9242      2.00000
    183     -14.9137      2.00000
    184     -14.8971      2.00000
    185     -14.8893      2.00000
    186     -14.8704      2.00000
    187     -14.8588      2.00000
    188     -14.8438      2.00000
    189     -14.8311      2.00000
    190     -14.8004      2.00000
    191     -14.7723      2.00000
    192     -14.7629      2.00000
    193     -14.7413      2.00000
    194     -14.7284      2.00000
    195     -14.6125      2.00000
    196     -14.5864      2.00000
    197     -14.5315      2.00000
    198     -14.4635      2.00000
    199      -7.2712      2.00000
    200      -5.3977      2.00000
    201      -5.3044      2.00000
    202      -5.2061      2.00000
    203      -5.1037      2.00000
    204      -5.0705      2.00000
    205      -4.9939      2.00000
    206      -4.9810      2.00000
    207      -4.9655      2.00000
    208      -4.9394      2.00000
    209      -4.8847      2.00000
    210      -4.8035      2.00000
    211      -4.7917      2.00000
    212      -4.7530      2.00000
    213      -4.7072      2.00000
    214      -4.6808      2.00000
    215      -4.6629      2.00000
    216      -4.6063      2.00000
    217      -4.5410      2.00000
    218      -3.6713      2.00000
    219      -3.5018      2.00000
    220      -3.3735      2.00000
    221      -3.2544      2.00000
    222      -3.2282      2.00000
    223      -3.1328      2.00000
    224      -3.1147      2.00000
    225      -3.0843      2.00000
    226      -3.0635      2.00000
    227      -3.0411      2.00000
    228      -3.0109      2.00000
    229      -2.9848      2.00000
    230      -2.9652      2.00000
    231      -2.9599      2.00000
    232      -2.9440      2.00000
    233      -2.9309      2.00000
    234      -2.8934      2.00000
    235      -2.8634      2.00000
    236      -2.8457      2.00000
    237      -2.8018      2.00000
    238      -2.7864      2.00000
    239      -2.7637      2.00000
    240      -2.7422      2.00000
    241      -2.7359      2.00000
    242      -2.7350      2.00000
    243      -2.7187      2.00000
    244      -2.7146      2.00000
    245      -2.6841      2.00000
    246      -2.6672      2.00000
    247      -2.6552      2.00000
    248      -2.6307      2.00000
    249      -2.6289      2.00000
    250      -2.6039      2.00000
    251      -2.5940      2.00000
    252      -2.5646      2.00000
    253      -2.5528      2.00000
    254      -2.5504      2.00000
    255      -2.5174      2.00000
    256      -2.4985      2.00000
    257      -2.4790      2.00000
    258      -2.4462      2.00000
    259      -2.4256      2.00000
    260      -2.4110      2.00000
    261      -2.3929      2.00000
    262      -2.3823      2.00000
    263      -2.3473      2.00000
    264      -2.3338      2.00000
    265      -2.2897      2.00000
    266      -2.2751      2.00000
    267      -2.2444      2.00000
    268      -2.2251      2.00000
    269      -2.2040      2.00000
    270      -2.1801      2.00000
    271      -2.1481      2.00000
    272      -2.1381      2.00000
    273      -2.1159      2.00000
    274      -2.0894      2.00000
    275      -2.0420      2.00000
    276      -1.9816      2.00000
    277      -1.8456      2.00000
    278      -1.6610      2.00000
    279      -1.2149      2.00000
    280      -1.1346      2.00000
    281      -1.0488      2.00000
    282      -1.0451      2.00000
    283      -0.9937      2.00000
    284      -0.9549      2.00000
    285      -0.9497      2.00000
    286      -0.8699      2.00000
    287      -0.8454      2.00000
    288      -0.8069      2.00000
    289      -0.7915      2.00000
    290      -0.7784      2.00000
    291      -0.7572      2.00000
    292      -0.7301      2.00000
    293      -0.7144      2.00000
    294      -0.7033      2.00000
    295      -0.6972      2.00000
    296      -0.6758      2.00000
    297      -0.6651      2.00000
    298      -0.6282      2.00000
    299      -0.6218      2.00000
    300      -0.6165      2.00000
    301      -0.6044      2.00000
    302      -0.5605      2.00000
    303      -0.5475      2.00000
    304      -0.5342      2.00000
    305      -0.5212      2.00000
    306      -0.4942      2.00000
    307      -0.4592      2.00000
    308      -0.4444      2.00000
    309      -0.4375      2.00000
    310      -0.4211      2.00000
    311      -0.3863      2.00000
    312      -0.3768      2.00000
    313      -0.3635      2.00000
    314      -0.3480      2.00000
    315      -0.3400      2.00000
    316      -0.3158      2.00000
    317      -0.3059      2.00000
    318      -0.3015      2.00000
    319      -0.2867      2.00000
    320      -0.2766      2.00000
    321      -0.2662      2.00000
    322      -0.2352      2.00000
    323      -0.2267      2.00000
    324      -0.2137      2.00000
    325      -0.2037      2.00000
    326      -0.1910      2.00000
    327      -0.1807      2.00000
    328      -0.1553      2.00000
    329      -0.1379      2.00000
    330      -0.1282      2.00000
    331      -0.1165      2.00000
    332      -0.1100      2.00000
    333      -0.0880      2.00000
    334      -0.0590      2.00000
    335      -0.0379      2.00000
    336      -0.0039      2.00000
    337       0.0043      2.00000
    338       0.0191      2.00000
    339       0.0509      2.00000
    340       0.0584      2.00000
    341       0.0681      2.00000
    342       0.0883      2.00000
    343       0.1022      2.00000
    344       0.1338      2.00000
    345       0.1532      2.00000
    346       0.1785      2.00000
    347       0.2098      2.00000
    348       0.2153      2.00000
    349       0.2195      2.00000
    350       0.2453      2.00000
    351       0.2573      2.00000
    352       0.2828      2.00000
    353       0.3006      2.00000
    354       0.3372      2.00000
    355       0.3439      2.00000
    356       0.3811      2.00000
    357       0.4097      2.00000
    358       0.4176      2.00000
    359       0.4458      2.00000
    360       0.4756      2.00000
    361       0.4946      2.00000
    362       0.5262      2.00000
    363       0.5471      2.00000
    364       0.5597      2.00000
    365       0.6447      2.00000
    366       0.6721      2.00000
    367       0.6979      2.00000
    368       0.7186      2.00000
    369       0.7204      2.00000
    370       0.8621      2.00000
    371       0.8856      2.00000
    372       0.9175      2.00000
    373       0.9572      2.00000
    374       1.0005      2.00000
    375       1.0234      2.00000
    376       1.0281      2.00000
    377       1.0683      2.00000
    378       1.0715      2.00000
    379       1.0830      2.00000
    380       1.1115      2.00000
    381       1.1308      2.00000
    382       1.1637      2.00000
    383       1.1820      2.00000
    384       1.2073      2.00000
    385       1.2089      2.00000
    386       1.2172      2.00000
    387       1.2323      2.00000
    388       1.2396      2.00000
    389       1.2523      2.00000
    390       1.2626      2.00000
    391       1.2804      2.00000
    392       1.2992      2.00000
    393       1.3140      2.00000
    394       1.3327      2.00000
    395       1.3551      2.00000
    396       1.3705      2.00000
    397       1.3837      2.00000
    398       1.3991      2.00000
    399       1.4050      2.00000
    400       1.4089      2.00000
    401       1.4211      2.00000
    402       1.4364      2.00000
    403       1.4402      2.00000
    404       1.4569      2.00000
    405       1.4725      2.00000
    406       1.4851      2.00000
    407       1.4967      2.00000
    408       1.5160      2.00000
    409       1.5220      2.00000
    410       1.5476      2.00000
    411       1.5670      2.00000
    412       1.5698      2.00000
    413       1.6000      2.00000
    414       1.6059      2.00000
    415       1.6138      2.00000
    416       1.6193      2.00000
    417       1.6523      2.00000
    418       1.6692      2.00000
    419       1.6882      2.00000
    420       1.7061      2.00000
    421       1.7117      2.00000
    422       1.7346      2.00000
    423       1.7606      2.00000
    424       1.7785      2.00000
    425       1.7991      2.00000
    426       1.8130      2.00000
    427       1.8327      2.00000
    428       1.8759      2.00000
    429       1.9297      2.00000
    430       1.9657      2.00000
    431       1.9896      2.00000
    432       2.0378      2.00000
    433       7.0730      0.00000
    434       7.9041      0.00000
    435       7.9563      0.00000
    436       8.0530      0.00000
    437       8.0986      0.00000
    438       8.1557      0.00000
    439       8.2681      0.00000
    440       8.3300      0.00000
    441       8.3955      0.00000
    442       8.4731      0.00000
    443       8.4928      0.00000
    444       8.5107      0.00000
    445       8.5473      0.00000
    446       8.5685      0.00000
    447       8.5931      0.00000
    448       8.6186      0.00000
    449       8.6488      0.00000
    450       8.6639      0.00000
    451       8.6791      0.00000
    452       8.7271      0.00000
    453       8.7521      0.00000
    454       8.7964      0.00000
    455       8.8243      0.00000
    456       8.8345      0.00000
    457       8.8637      0.00000
    458       8.8782      0.00000
    459       8.9017      0.00000
    460       8.9333      0.00000
    461       8.9592      0.00000
    462       8.9777      0.00000
    463       9.0034      0.00000
    464       9.0065      0.00000
    465       9.0200      0.00000
    466       9.0435      0.00000
    467       9.0659      0.00000
    468       9.0964      0.00000
    469       9.1071      0.00000
    470       9.1225      0.00000
    471       9.1463      0.00000
    472       9.1601      0.00000
    473       9.1727      0.00000
    474       9.1977      0.00000
    475       9.2092      0.00000
    476       9.2254      0.00000
    477       9.2285      0.00000
    478       9.2405      0.00000
    479       9.2513      0.00000
    480       9.2726      0.00000
    481       9.2794      0.00000
    482       9.2937      0.00000
    483       9.3273      0.00000
    484       9.3300      0.00000
    485       9.3485      0.00000
    486       9.3610      0.00000
    487       9.3666      0.00000
    488       9.3854      0.00000
    489       9.4002      0.00000
    490       9.4199      0.00000
    491       9.4259      0.00000
    492       9.4344      0.00000
    493       9.4674      0.00000
    494       9.4749      0.00000
    495       9.4948      0.00000
    496       9.5108      0.00000
    497       9.5238      0.00000
    498       9.5440      0.00000
    499       9.5528      0.00000
    500       9.5640      0.00000
    501       9.5761      0.00000
    502       9.5829      0.00000
    503       9.5990      0.00000
    504       9.6093      0.00000
    505       9.6172      0.00000
    506       9.6313      0.00000
    507       9.6522      0.00000
    508       9.6652      0.00000
    509       9.6875      0.00000
    510       9.6997      0.00000
    511       9.7091      0.00000
    512       9.7209      0.00000
    513       9.7220      0.00000
    514       9.7528      0.00000
    515       9.7645      0.00000
    516       9.7813      0.00000
    517       9.7956      0.00000
    518       9.8206      0.00000
    519       9.8339      0.00000
    520       9.8490      0.00000
    521       9.8573      0.00000
    522       9.8697      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.336 -15.022   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.022  18.313  -0.030   0.083   0.056   0.038  -0.105  -0.070
  0.023  -0.030  -8.514   0.026   0.020  10.234  -0.034  -0.027
 -0.065   0.083   0.026  -8.591  -0.053  -0.034  10.337   0.071
 -0.044   0.056   0.020  -0.053  -8.545  -0.027   0.071  10.275
 -0.029   0.038  10.234  -0.034  -0.027 -12.149   0.046   0.036
  0.082  -0.105  -0.034  10.337   0.071   0.046 -12.288  -0.096
  0.055  -0.070  -0.027   0.071  10.275   0.036  -0.096 -12.205
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16918.16809-16795.98089-15839.98937    44.05755   -14.37772   -44.86466
  Hartree  5574.76618  5624.59433  6103.48523    17.63279     2.97539   -19.58070
  E(xc)   -4053.67539 -4053.13895 -4048.83844     0.18541    -0.21152    -0.09724
  Local   -1932.85899 -2083.31763 -3468.52040   -50.81016     0.04735    58.17067
  n-local -2183.58248 -2182.64564 -2199.86199     1.49234     0.81275    -0.44717
  augment  1164.23699  1162.73646  1165.71650    -0.90841     0.61794     0.49365
  Kinetic 15136.83049 15112.46344 15073.81649   -15.91587     9.37946     5.92058
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.54781   -51.38540   -50.28849    -4.26635    -0.75635    -0.40488
  in kB     -47.47359   -50.24840   -49.17576    -4.17195    -0.73961    -0.39592
  external pressure =      -48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.383E+01 0.971E+02   -.113E+03 0.572E+01 -.124E+03   0.178E+02 -.954E+01 0.267E+02   -.102E-03 -.685E-05 -.112E-02
   0.102E+03 -.123E+01 0.107E+03   -.123E+03 0.865E+01 -.134E+03   0.204E+02 -.744E+01 0.264E+02   0.788E-04 -.316E-04 0.527E-03
   0.106E+03 0.194E+01 0.899E+02   -.123E+03 0.797E+01 -.115E+03   0.177E+02 -.992E+01 0.254E+02   0.103E-03 0.998E-05 0.841E-03
   -.897E+02 0.868E+00 -.973E+02   0.106E+03 -.122E+02 0.124E+03   -.162E+02 0.113E+02 -.266E+02   -.116E-03 0.436E-04 -.180E-03
   -.107E+03 -.436E+01 -.103E+03   0.126E+03 -.485E+01 0.131E+03   -.189E+02 0.921E+01 -.274E+02   -.398E-05 -.115E-03 0.129E-02
   -.886E+02 -.207E+01 -.104E+03   0.105E+03 -.848E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.140E-03 -.180E-04 -.109E-02
   -.501E+02 0.792E+02 0.970E+02   0.510E+02 -.992E+02 -.124E+03   -.895E+00 0.200E+02 0.266E+02   0.403E-04 -.670E-04 -.112E-02
   -.595E+02 0.834E+02 0.106E+03   0.636E+02 -.104E+03 -.133E+03   -.415E+01 0.209E+02 0.267E+02   -.120E-03 0.150E-03 0.611E-03
   -.566E+02 0.898E+02 0.859E+02   0.571E+02 -.110E+03 -.111E+03   -.561E+00 0.204E+02 0.250E+02   0.805E-04 0.982E-04 0.787E-03
   0.446E+02 -.734E+02 -.914E+02   -.430E+02 0.929E+02 0.118E+03   -.161E+01 -.195E+02 -.264E+02   0.995E-04 -.194E-03 -.177E-03
   0.658E+02 -.849E+02 -.103E+03   -.682E+02 0.106E+03 0.131E+03   0.237E+01 -.206E+02 -.274E+02   -.300E-05 -.576E-04 0.124E-02
   0.451E+02 -.755E+02 -.104E+03   -.444E+02 0.952E+02 0.131E+03   -.704E+00 -.197E+02 -.274E+02   0.838E-04 -.150E-03 -.108E-02
   -.422E+02 -.822E+02 0.975E+02   0.590E+02 0.923E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   0.686E-04 0.854E-04 -.113E-02
   -.432E+02 -.852E+02 0.104E+03   0.607E+02 0.954E+02 -.131E+03   -.176E+02 -.103E+02 0.273E+02   0.486E-05 0.143E-03 0.491E-03
   -.463E+02 -.892E+02 0.962E+02   0.635E+02 0.991E+02 -.122E+03   -.171E+02 -.991E+01 0.258E+02   -.339E-04 -.159E-04 0.777E-03
   0.391E+02 0.741E+02 -.106E+03   -.561E+02 -.815E+02 0.133E+03   0.170E+02 0.740E+01 -.275E+02   -.464E-04 0.173E-03 -.121E-03
   0.483E+02 0.848E+02 -.962E+02   -.658E+02 -.944E+02 0.124E+03   0.174E+02 0.959E+01 -.274E+02   -.129E-03 0.219E-03 0.122E-02
   0.412E+02 0.769E+02 -.105E+03   -.585E+02 -.859E+02 0.133E+03   0.173E+02 0.900E+01 -.277E+02   0.325E-04 0.123E-03 -.112E-02
   -.916E+02 -.574E+01 0.989E+02   0.109E+03 -.324E+01 -.126E+03   -.175E+02 0.897E+01 0.272E+02   0.120E-03 0.363E-04 -.117E-02
   -.937E+02 -.560E+01 0.105E+03   0.110E+03 -.465E+01 -.134E+03   -.159E+02 0.103E+02 0.287E+02   -.353E-03 0.779E-05 0.204E-02
   -.931E+02 -.243E+01 0.980E+02   0.110E+03 -.718E+01 -.124E+03   -.172E+02 0.960E+01 0.263E+02   0.146E-04 -.643E-04 -.749E-03
   0.849E+02 -.662E+00 -.105E+03   -.101E+03 0.113E+02 0.132E+03   0.160E+02 -.106E+02 -.273E+02   0.972E-04 -.319E-04 -.130E-02
   0.887E+02 -.887E+01 -.866E+02   -.103E+03 0.202E+02 0.114E+03   0.147E+02 -.114E+02 -.272E+02   -.103E-03 -.129E-04 0.175E-02
   0.851E+02 0.377E+01 -.106E+03   -.102E+03 0.654E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   0.904E-04 0.580E-04 -.578E-03
   0.532E+02 -.791E+02 0.985E+02   -.538E+02 0.993E+02 -.126E+03   0.554E+00 -.202E+02 0.272E+02   -.732E-04 0.430E-04 -.121E-02
   0.583E+02 -.751E+02 0.104E+03   -.573E+02 0.944E+02 -.132E+03   -.992E+00 -.192E+02 0.282E+02   0.142E-03 -.303E-03 0.198E-02
   0.505E+02 -.795E+02 0.983E+02   -.506E+02 0.992E+02 -.125E+03   0.982E-01 -.197E+02 0.265E+02   0.307E-04 -.120E-04 -.744E-03
   -.437E+02 0.748E+02 -.104E+03   0.423E+02 -.941E+02 0.132E+03   0.141E+01 0.193E+02 -.272E+02   -.258E-04 0.978E-04 -.127E-02
   -.426E+02 0.811E+02 -.815E+02   0.396E+02 -.100E+03 0.108E+03   0.298E+01 0.190E+02 -.261E+02   0.160E-03 -.491E-04 0.178E-02
   -.461E+02 0.751E+02 -.105E+03   0.452E+02 -.948E+02 0.134E+03   0.981E+00 0.197E+02 -.282E+02   -.616E-04 0.656E-04 -.591E-03
   0.411E+02 0.850E+02 0.986E+02   -.577E+02 -.971E+02 -.126E+03   0.167E+02 0.120E+02 0.269E+02   -.517E-04 -.817E-04 -.123E-02
   0.474E+02 0.804E+02 0.104E+03   -.644E+02 -.912E+02 -.130E+03   0.170E+02 0.106E+02 0.262E+02   0.941E-04 0.109E-02 0.183E-02
   0.452E+02 0.824E+02 0.951E+02   -.623E+02 -.925E+02 -.121E+03   0.172E+02 0.101E+02 0.261E+02   -.500E-04 0.779E-04 -.752E-03
   -.440E+02 -.752E+02 -.104E+03   0.616E+02 0.842E+02 0.131E+03   -.176E+02 -.896E+01 -.270E+02   -.345E-04 -.725E-04 -.128E-02
   -.508E+02 -.627E+02 -.922E+02   0.681E+02 0.708E+02 0.118E+03   -.172E+02 -.812E+01 -.256E+02   0.159E-03 0.492E-03 0.193E-02
   -.425E+02 -.794E+02 -.104E+03   0.601E+02 0.889E+02 0.132E+03   -.177E+02 -.954E+01 -.280E+02   0.596E-05 -.165E-03 -.517E-03
   -.654E+02 -.237E+02 -.487E+01   0.911E+02 0.428E+02 0.521E+01   -.257E+02 -.191E+02 -.341E+00   -.385E-05 0.141E-04 -.123E-02
   -.720E+02 -.245E+02 0.331E+01   0.978E+02 0.442E+02 -.253E+01   -.258E+02 -.198E+02 -.747E+00   0.936E-04 0.923E-04 0.126E-02
   -.644E+02 -.241E+02 -.492E+01   0.904E+02 0.431E+02 0.549E+01   -.259E+02 -.189E+02 -.561E+00   0.123E-03 0.118E-03 -.588E-04
   0.637E+02 0.247E+02 0.754E+00   -.897E+02 -.436E+02 -.985E+00   0.259E+02 0.189E+02 0.227E+00   0.455E-04 -.242E-04 -.822E-03
   0.724E+02 0.245E+02 0.787E+01   -.971E+02 -.452E+02 -.869E+01   0.247E+02 0.207E+02 0.831E+00   -.770E-04 0.921E-04 0.175E-02
   0.635E+02 0.238E+02 -.159E+01   -.892E+02 -.430E+02 0.166E+01   0.257E+02 0.192E+02 -.792E-01   0.206E-04 -.942E-05 -.913E-03
   0.522E+02 -.413E+02 -.473E+01   -.817E+02 0.541E+02 0.486E+01   0.294E+02 -.128E+02 -.126E+00   -.287E-04 0.115E-04 -.123E-02
   0.555E+02 -.325E+02 0.346E+01   -.852E+02 0.454E+02 -.363E+01   0.297E+02 -.129E+02 0.194E+00   -.102E-03 0.396E-04 0.116E-02
   0.514E+02 -.461E+02 -.303E+01   -.807E+02 0.591E+02 0.364E+01   0.293E+02 -.130E+02 -.615E+00   -.182E-03 0.138E-04 -.234E-05
   -.520E+02 0.479E+02 -.646E+00   0.811E+02 -.606E+02 0.299E+00   -.291E+02 0.127E+02 0.344E+00   0.107E-04 0.677E-04 -.829E-03
   -.555E+02 0.270E+02 0.916E+01   0.861E+02 -.375E+02 -.985E+01   -.307E+02 0.105E+02 0.712E+00   -.124E-03 0.364E-03 0.171E-02
   -.529E+02 0.433E+02 -.191E+01   0.824E+02 -.560E+02 0.188E+01   -.295E+02 0.127E+02 0.336E-01   0.144E-04 0.551E-04 -.915E-03
   0.111E+02 0.661E+02 -.461E+00   -.740E+01 -.980E+02 0.240E+00   -.372E+01 0.318E+02 0.219E+00   0.611E-05 -.521E-04 -.123E-02
   -.337E+01 0.656E+02 0.121E+02   0.830E+01 -.974E+02 -.124E+02   -.488E+01 0.318E+02 0.211E+00   -.129E-03 -.220E-03 0.127E-02
   0.108E+02 0.687E+02 -.262E+01   -.712E+01 -.101E+03 0.281E+01   -.363E+01 0.319E+02 -.195E+00   0.842E-04 -.250E-03 0.203E-04
   -.897E+01 -.696E+02 -.898E+01   0.546E+01 0.102E+03 0.963E+01   0.352E+01 -.320E+02 -.643E+00   0.607E-04 0.457E-04 -.781E-03
   0.673E+00 -.662E+02 0.271E+01   -.670E+01 0.979E+02 -.288E+01   0.605E+01 -.317E+02 0.175E+00   -.608E-04 0.686E-04 0.172E-02
   -.103E+02 -.667E+02 -.421E+01   0.646E+01 0.986E+02 0.459E+01   0.379E+01 -.319E+02 -.385E+00   0.143E-04 0.136E-04 -.915E-03
   -.859E+02 0.127E+02 0.442E+00   0.114E+03 0.214E+01 -.136E+01   -.285E+02 -.148E+02 0.920E+00   0.383E-04 0.384E-07 -.107E-02
   -.838E+02 0.444E+01 0.294E+02   0.112E+03 0.109E+02 -.332E+02   -.280E+02 -.153E+02 0.373E+01   0.314E-04 0.413E-04 0.106E-02
   -.871E+02 0.127E+02 -.650E+00   0.116E+03 0.227E+01 -.749E-01   -.285E+02 -.150E+02 0.738E+00   0.489E-04 0.126E-03 -.531E-05
   0.847E+02 -.153E+02 -.141E+01   -.113E+03 0.550E+00 0.667E+00   0.285E+02 0.148E+02 0.752E+00   0.488E-04 0.490E-04 -.764E-03
   0.645E+02 0.486E+01 -.109E+02   -.905E+02 -.216E+02 0.128E+02   0.260E+02 0.168E+02 -.193E+01   -.517E-04 -.216E-04 0.159E-02
   0.856E+02 -.137E+02 -.138E-01   -.114E+03 -.113E+01 -.380E+00   0.284E+02 0.148E+02 0.397E+00   0.265E-04 -.937E-04 -.800E-03
   0.325E+02 -.802E+02 0.189E+01   -.596E+02 0.975E+02 -.296E+01   0.270E+02 -.172E+02 0.107E+01   0.648E-05 0.327E-04 -.107E-02
   0.382E+02 -.730E+02 0.147E+02   -.655E+02 0.899E+02 -.175E+02   0.273E+02 -.169E+02 0.279E+01   0.188E-03 -.128E-03 0.106E-02
   0.329E+02 -.828E+02 0.202E+01   -.600E+02 0.100E+03 -.306E+01   0.272E+02 -.174E+02 0.106E+01   -.105E-03 -.640E-05 -.422E-04
   -.336E+02 0.843E+02 -.785E+00   0.608E+02 -.102E+03 0.148E-01   -.272E+02 0.175E+02 0.788E+00   -.130E-03 -.230E-04 -.766E-03
   -.472E+02 0.582E+02 -.204E+01   0.750E+02 -.722E+02 0.350E+01   -.278E+02 0.140E+02 -.148E+01   0.978E-04 -.153E-03 0.157E-02
   -.312E+02 0.809E+02 -.296E+01   0.582E+02 -.982E+02 0.289E+01   -.270E+02 0.172E+02 0.683E-01   0.468E-04 0.454E-04 -.807E-03
   0.551E+02 0.678E+02 -.436E+01   -.565E+02 -.999E+02 0.407E+01   0.146E+01 0.321E+02 0.294E+00   0.758E-06 0.178E-04 -.108E-02
   0.643E+02 0.738E+02 0.157E+01   -.667E+02 -.106E+03 -.152E+01   0.234E+01 0.323E+02 -.160E-01   0.263E-04 0.509E-04 0.100E-02
   0.544E+02 0.674E+02 -.229E+01   -.558E+02 -.995E+02 0.225E+01   0.145E+01 0.321E+02 0.743E-01   0.781E-04 0.319E-04 -.873E-04
   -.531E+02 -.666E+02 0.945E+01   0.545E+02 0.984E+02 -.118E+02   -.142E+01 -.319E+02 0.239E+01   0.530E-04 -.411E-04 -.832E-03
   -.412E+02 -.586E+02 0.123E+02   0.408E+02 0.900E+02 -.133E+02   0.365E+00 -.315E+02 0.104E+01   0.154E-04 0.456E-04 0.170E-02
   -.547E+02 -.681E+02 0.178E+01   0.561E+02 0.100E+03 -.256E+01   -.138E+01 -.321E+02 0.773E+00   -.673E-04 0.296E-04 -.818E-03
   -.155E+00 0.265E+00 0.276E+02   0.206E+00 -.173E-02 -.605E+02   -.515E-01 -.263E+00 0.329E+02   -.144E-04 -.140E-04 -.113E-02
   -.246E+02 -.564E+02 0.134E+02   0.352E+02 0.813E+02 -.306E+02   -.106E+02 -.248E+02 0.170E+02   -.378E-03 -.790E-03 0.236E-02
   0.833E+00 0.162E+01 0.410E+02   -.103E+01 -.168E+01 -.739E+02   0.200E+00 0.577E-01 0.329E+02   -.478E-04 0.132E-05 -.233E-03
   0.803E+00 -.930E+00 0.218E+02   -.581E+00 0.199E+01 -.547E+02   -.225E+00 -.106E+01 0.329E+02   -.333E-04 -.223E-06 -.110E-02
   0.165E+02 0.356E+02 -.473E+01   -.341E+02 -.715E+02 -.330E+01   0.177E+02 0.359E+02 0.803E+01   -.423E-03 -.461E-03 0.232E-02
   0.827E-02 0.444E+00 0.310E+02   -.608E-01 -.399E+00 -.639E+02   0.523E-01 -.442E-01 0.329E+02   -.213E-04 -.158E-04 -.851E-03
   0.105E+03 0.449E+02 -.300E+01   -.104E+03 -.457E+02 0.304E+01   -.192E+01 0.825E+00 -.242E-01   -.262E-04 0.691E-04 -.219E-02
   0.103E+03 0.522E+02 0.778E+01   -.101E+03 -.523E+02 -.800E+01   -.245E+01 -.816E-01 0.209E+00   -.303E-04 0.644E-03 0.222E-02
   0.109E+03 0.492E+02 0.120E+02   -.107E+03 -.500E+02 -.113E+02   -.189E+01 0.756E+00 -.708E+00   0.777E-05 0.305E-03 -.196E-03
   -.109E+03 -.477E+02 -.653E+01   0.107E+03 0.484E+02 0.613E+01   0.198E+01 -.779E+00 0.407E+00   0.529E-04 -.113E-04 -.157E-02
   -.110E+03 -.556E+02 0.582E+01   0.108E+03 0.547E+02 -.537E+01   0.270E+01 0.878E+00 -.462E+00   0.666E-04 0.273E-03 0.303E-02
   -.108E+03 -.486E+02 0.795E+01   0.106E+03 0.493E+02 -.744E+01   0.198E+01 -.770E+00 -.501E+00   -.941E-04 -.442E-04 -.163E-02
   -.953E+02 0.700E+02 -.137E+01   0.950E+02 -.679E+02 0.141E+01   0.320E+00 -.213E+01 -.285E-01   -.328E-04 -.127E-04 -.216E-02
   -.905E+02 0.520E+02 0.955E+01   0.904E+02 -.502E+02 -.103E+02   0.120E+00 -.175E+01 0.695E+00   0.152E-03 -.117E-03 0.241E-02
   -.953E+02 0.727E+02 0.131E+02   0.952E+02 -.706E+02 -.124E+02   0.116E+00 -.205E+01 -.677E+00   -.200E-03 -.436E-04 -.303E-04
   0.893E+02 -.754E+02 -.682E+01   -.891E+02 0.733E+02 0.645E+01   -.198E+00 0.213E+01 0.389E+00   0.446E-04 -.425E-04 -.162E-02
   0.129E+03 -.689E+02 0.697E+01   -.126E+03 0.665E+02 -.667E+01   -.346E+01 0.236E+01 -.303E+00   -.186E-04 -.365E-03 0.305E-02
   0.954E+02 -.693E+02 0.603E+01   -.951E+02 0.672E+02 -.553E+01   -.306E+00 0.209E+01 -.493E+00   0.521E-04 -.115E-03 -.158E-02
   -.111E+02 -.118E+03 -.233E+00   0.945E+01 0.116E+03 0.324E+00   0.162E+01 0.134E+01 -.801E-01   0.311E-04 -.669E-04 -.216E-02
   0.158E+02 -.104E+03 0.754E+01   -.166E+02 0.102E+03 -.820E+01   0.708E+00 0.135E+01 0.626E+00   0.187E-03 0.242E-04 0.230E-02
   -.982E+01 -.118E+03 0.147E+02   0.816E+01 0.117E+03 -.141E+02   0.165E+01 0.118E+01 -.667E+00   0.456E-04 -.306E-03 0.226E-04
   0.145E+02 0.114E+03 -.130E+02   -.128E+02 -.113E+03 0.124E+02   -.175E+01 -.129E+01 0.594E+00   -.148E-03 0.678E-04 -.150E-02
   -.281E+02 0.130E+03 0.756E+01   0.274E+02 -.126E+03 -.745E+01   0.572E+00 -.370E+01 -.114E+00   0.311E-03 0.142E-03 0.289E-02
   0.122E+02 0.118E+03 0.608E+01   -.105E+02 -.117E+03 -.556E+01   -.164E+01 -.131E+01 -.499E+00   -.301E-05 0.107E-03 -.164E-02
   0.312E+00 0.377E+01 -.607E+02   0.149E-01 -.384E+01 0.603E+02   -.321E+00 0.544E-01 0.476E+00   -.111E-03 -.550E-04 0.395E-03
   -.878E+01 0.375E+01 -.447E+02   0.852E+01 -.376E+01 0.453E+02   0.264E+00 0.349E-02 -.573E+00   0.428E-06 -.901E-04 0.195E-02
   0.138E+01 0.120E+01 -.547E+02   -.133E+01 -.118E+01 0.551E+02   -.501E-01 -.231E-01 -.344E+00   -.142E-04 -.176E-05 -.212E-02
   0.292E+01 0.150E+02 0.398E+02   -.288E+01 -.147E+02 -.405E+02   -.684E-01 -.301E+00 0.730E+00   0.236E-03 -.846E-05 0.228E-03
   0.129E+01 -.486E+01 0.617E+02   -.155E+01 0.486E+01 -.609E+02   0.250E+00 -.355E-02 -.754E+00   0.355E-04 0.129E-03 0.184E-02
   -.342E+00 -.183E+00 0.495E+02   0.366E+00 0.181E+00 -.495E+02   -.244E-01 0.371E-02 -.515E-01   0.522E-04 0.347E-04 -.205E-02
   0.467E+01 0.155E+01 -.654E+02   -.455E+01 -.154E+01 0.652E+02   -.126E+00 -.131E-01 0.193E+00   0.669E-04 0.638E-04 -.225E-02
   0.671E+01 -.148E+02 -.438E+02   -.701E+01 0.146E+02 0.434E+02   0.279E+00 0.221E+00 0.442E+00   0.207E-03 0.152E-04 0.328E-02
   0.113E+01 0.154E+01 -.427E+02   -.110E+01 -.152E+01 0.436E+02   -.196E-01 -.212E-01 -.916E+00   0.392E-04 0.101E-03 -.125E-02
   -.594E+01 0.212E+01 0.407E+02   0.591E+01 -.214E+01 -.411E+02   0.271E-01 0.124E-01 0.440E+00   -.317E-04 -.805E-05 -.242E-02
   -.141E+02 0.233E+02 0.509E+02   0.141E+02 -.230E+02 -.519E+02   0.489E-01 -.254E+00 0.899E+00   -.111E-03 -.166E-03 0.311E-02
   -.202E+01 -.209E+01 0.623E+02   0.196E+01 0.209E+01 -.616E+02   0.612E-01 0.329E-02 -.656E+00   0.344E-04 -.162E-04 -.127E-02
   0.102E+02 0.409E+02 -.145E+01   -.112E+02 -.401E+02 0.158E+01   0.993E+00 -.756E+00 -.790E-01   0.181E-04 -.378E-04 -.881E-03
   0.714E+01 0.297E+02 0.135E+02   -.824E+01 -.292E+02 -.135E+02   0.116E+01 -.527E+00 -.506E-01   0.293E-03 -.978E-04 0.932E-03
   0.929E+01 0.413E+02 -.248E+01   -.102E+02 -.405E+02 0.308E+01   0.895E+00 -.713E+00 -.636E+00   0.781E-04 0.341E-04 0.897E-06
   -.735E+01 -.435E+02 -.150E+01   0.838E+01 0.426E+02 0.145E+01   -.104E+01 0.845E+00 0.685E-01   0.584E-04 0.282E-05 -.567E-03
   -.205E+02 -.407E+02 -.246E+00   0.223E+02 0.397E+02 0.123E+00   -.168E+01 0.102E+01 0.591E-01   0.333E-03 -.485E-04 0.127E-02
   -.968E+01 -.417E+02 -.421E+00   0.107E+02 0.409E+02 0.796E+00   -.100E+01 0.735E+00 -.326E+00   -.231E-05 -.637E-04 -.649E-03
   -.408E+02 -.130E+02 -.110E+01   0.406E+02 0.117E+02 0.124E+01   0.185E+00 0.130E+01 -.890E-01   0.381E-05 0.312E-04 -.879E-03
   -.386E+02 -.919E+01 0.992E+01   0.386E+02 0.809E+01 -.102E+02   0.168E-01 0.111E+01 0.226E+00   -.108E-03 0.116E-03 0.946E-03
   -.409E+02 -.126E+02 -.256E+01   0.406E+02 0.114E+02 0.325E+01   0.238E+00 0.115E+01 -.697E+00   -.104E-03 0.347E-04 0.412E-04
   0.422E+02 0.143E+02 0.112E+01   -.420E+02 -.130E+02 -.113E+01   -.273E+00 -.125E+01 0.275E-01   -.580E-04 -.270E-04 -.581E-03
   0.496E+02 0.498E+01 0.186E+01   -.495E+02 -.296E+01 -.184E+01   -.849E-01 -.194E+01 -.562E-01   -.512E-04 0.134E-03 0.129E-02
   0.414E+02 0.121E+02 -.111E+01   -.413E+02 -.108E+02 0.143E+01   -.141E+00 -.124E+01 -.276E+00   0.354E-04 -.738E-06 -.655E-03
   0.316E+02 -.280E+02 -.292E+01   -.304E+02 0.285E+02 0.306E+01   -.115E+01 -.488E+00 -.882E-01   -.145E-04 0.110E-04 -.877E-03
   0.286E+02 -.224E+02 0.250E+01   -.280E+02 0.227E+02 -.319E+01   -.629E+00 -.396E+00 0.691E+00   -.195E-03 -.632E-04 0.875E-03
   0.311E+02 -.316E+02 -.956E+00   -.298E+02 0.320E+02 0.153E+01   -.118E+01 -.424E+00 -.600E+00   0.212E-04 -.104E-03 -.373E-04
   -.307E+02 0.294E+02 -.105E+01   0.294E+02 -.300E+02 0.961E+00   0.130E+01 0.579E+00 0.115E+00   -.186E-04 -.671E-04 -.573E-03
   -.230E+02 0.240E+02 0.894E+01   0.221E+02 -.252E+02 -.829E+01   0.871E+00 0.105E+01 -.671E+00   -.257E-03 -.423E-03 0.135E-02
   -.317E+02 0.292E+02 -.120E+01   0.305E+02 -.297E+02 0.165E+01   0.117E+01 0.492E+00 -.396E+00   -.526E-04 0.644E-04 -.631E-03
   0.835E+00 0.145E+01 -.772E+02   -.914E+00 -.170E+01 0.851E+02   0.644E-01 0.231E+00 -.786E+01   -.129E-04 -.898E-05 -.317E-05
   -.955E+01 -.172E+02 -.712E+02   0.110E+02 0.201E+02 0.786E+02   -.140E+01 -.270E+01 -.752E+01   -.161E-04 0.908E-05 0.259E-03
   -.141E+00 0.512E-01 -.757E+02   0.154E+00 -.579E-01 0.835E+02   -.127E-01 0.456E-02 -.786E+01   -.257E-05 -.261E-05 -.189E-03
   0.103E+00 0.567E+00 -.755E+02   -.122E+00 -.627E+00 0.834E+02   0.160E-01 0.562E-01 -.787E+01   -.255E-05 -.292E-05 -.221E-03
   -.159E+02 -.299E+02 0.532E+02   0.181E+02 0.346E+02 -.591E+02   -.217E+01 -.465E+01 0.589E+01   -.536E-05 0.490E-04 0.292E-03
   -.176E+00 0.380E+00 -.750E+02   0.206E+00 -.407E+00 0.829E+02   -.286E-01 0.285E-01 -.785E+01   -.585E-05 -.114E-05 -.837E-04
   0.166E+02 0.333E+02 -.442E+02   -.190E+02 -.389E+02 0.487E+02   0.243E+01 0.576E+01 -.440E+01   0.502E-04 0.141E-03 0.206E-03
 -----------------------------------------------------------------------------------------------
   -.225E+01 -.859E+01 -.117E+03   0.448E-12 -.213E-13 -.561E-12   0.226E+01 0.859E+01 0.117E+03   0.465E-04 0.909E-03 0.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84534      0.70568      0.42523        -0.008035      0.006447     -0.020207
      2.66908      0.61906      7.41375         0.035007     -0.012091     -0.004090
      2.83094      0.68667     14.23828         0.042752     -0.010210      0.040803
      1.88658      7.54998      6.39466         0.015056     -0.002305     -0.011198
      2.01456      7.57615     13.27002         0.049807     -0.003997      0.005933
      1.88778      7.55896     20.20739        -0.010238      0.010569     -0.028377
      7.57369      2.12584      0.43746        -0.002942     -0.008814     -0.016812
      7.70355      2.07152      7.42176        -0.009732      0.036759      0.011896
      7.52545      2.11151     14.26419        -0.032764      0.032137      0.033635
     -2.64133      6.12504      6.35842        -0.020139      0.011638     -0.004042
     -2.84624      6.21636     13.24702        -0.010825      0.017590     -0.007610
     -2.70537      6.14068     20.19606        -0.007054     -0.015306     -0.030108
      3.95537      5.47324      0.42076         0.008895      0.001692     -0.020034
      3.97091      5.45295      7.33552        -0.025503     -0.064061     -0.003187
      3.94040      5.42631     14.23685        -0.020674     -0.052828      0.015243
      0.84663      2.95636      6.42815        -0.007135     -0.034941      0.005527
      0.79204      2.73372     13.31172        -0.031020     -0.046273      0.046148
      0.83743      2.88821     20.21361         0.017691      0.010783     -0.019825
      1.95039      7.63445      3.89571        -0.000284     -0.011554     -0.014244
      1.87303      7.53923     10.77292         0.058742      0.026548      0.049341
      1.93279      7.59596     17.70613        -0.000644     -0.007544     -0.015100
      2.93222      0.74562      2.92761         0.009036     -0.011181     -0.022431
      2.97236      0.75412      9.89190         0.058479     -0.009866      0.006296
      2.89161      0.71151     16.74117         0.011078     -0.018121     -0.001245
     -2.72090      6.16833      3.86029         0.005782      0.006936     -0.013190
     -2.68788      6.14733     10.75976        -0.042452      0.018927      0.018171
     -2.73976      6.15108     17.69360         0.005141      0.006846     -0.018105
      7.47107      2.17104      2.93705         0.002282      0.009838     -0.016612
      7.37808      2.20023      9.89220        -0.049514      0.010669      0.013350
      7.46048      2.15627     16.76193        -0.001333      0.011260      0.003233
      0.84530      2.74742      3.92497        -0.019007     -0.008912     -0.012643
      0.76948      2.62932     10.85144        -0.025691     -0.175008      0.069345
      0.82402      2.81270     17.71373        -0.009807      0.000072     -0.002302
      3.97320      5.42659      2.92274        -0.014694     -0.000295     -0.020419
      3.95754      5.45914      9.84329         0.017892     -0.021232      0.011276
      3.95842      5.41427     16.74295        -0.005719      0.019444     -0.007500
     -0.82637      4.03963      1.68884        -0.002191      0.000530      0.000229
     -0.83278      4.04296      8.67092         0.006577      0.008404      0.032983
     -0.84573      4.01799     15.50165         0.027072      0.029331      0.007328
      5.64793      4.26896      5.10856         0.002009      0.010462     -0.004674
      5.64684      4.22900     12.00356         0.012716     -0.021155      0.009875
      5.63015      4.25220     18.94326        -0.009405     -0.003525     -0.006983
      1.72541      5.54922      1.68002        -0.003341     -0.001285     -0.002284
      1.72377      5.56672      8.58512        -0.001448      0.005825      0.021760
      1.71383      5.52921     15.49795        -0.042293      0.011865     -0.004693
      3.07788      2.75963      5.15696        -0.022076     -0.007247     -0.003828
      3.05037      2.73209     12.04560        -0.043095     -0.049238      0.022095
      3.07041      2.75748     18.94159         0.009095     -0.002678     -0.002037
     -0.84778      7.01389      1.65858         0.000998     -0.003148     -0.003179
     -0.87398      7.00477      8.59881         0.046566     -0.014907     -0.005979
     -0.87739      6.98557     15.47401         0.019041     -0.058206     -0.001251
      5.67413      1.31725      5.17477         0.004716     -0.009356     -0.000245
      5.63153      1.25618     12.05633         0.019415      0.018324      0.005815
      5.64459      1.29028     18.95754        -0.002994      0.007641     -0.001800
      5.04150      1.05178      1.61705         0.000646      0.000320     -0.000456
      4.97006      1.05783      8.43364         0.022350     -0.004177     -0.017028
      5.01688      1.02314     15.43820         0.014738     -0.009937      0.012972
     -0.23855      7.28450      5.10363         0.005586     -0.004785      0.013321
     -0.18845      7.19455     12.13285         0.047125     -0.018790     -0.008907
     -0.24422      7.25177     18.92034        -0.004877     -0.003043      0.001617
      6.16514      3.85294      1.62009        -0.002436      0.000029      0.001018
      6.17359      3.83362      8.46276         0.002657      0.025911     -0.015798
      6.14719      3.84623     15.44423        -0.003025      0.015495      0.024941
     -1.34231      4.43194      5.06762        -0.005240      0.007412      0.017003
     -1.37422      4.51014     12.11458         0.016415      0.039095     -0.012795
     -1.36373      4.44317     18.92678         0.000760     -0.001491     -0.000077
      3.16335      3.42310      1.65149         0.000910     -0.000052      0.003003
      3.13801      3.42971      8.59937        -0.048484     -0.017040      0.030865
      3.14563      3.39951     15.47874        -0.009928      0.002578      0.031507
      1.63395      4.87988      5.04056        -0.012650     -0.017689      0.022742
      1.54262      4.77048     12.01241        -0.043266     -0.061547     -0.041588
      1.62651      4.87817     18.90767         0.002048      0.006858     -0.001240
      0.01461      0.01518      1.90667        -0.000209      0.000315     -0.027922
      4.69647      8.11894      9.05374         0.052193      0.108503     -0.214616
      4.76828      8.27402     15.71423        -0.000589      0.003536     -0.017790
      0.01743      0.00574      5.36238        -0.003846     -0.006925     -0.012968
      9.51808     -0.01617     12.13585         0.054891      0.055609     -0.003121
      0.00653      0.00971     19.16885        -0.000211      0.000542     -0.027200
      1.20464      2.08747      1.66633         0.000980     -0.000872      0.011560
      1.12925      2.03057      8.58787        -0.039212     -0.100806     -0.004781
      1.19591      2.06945     15.54866         0.006594     -0.019666      0.019045
      3.58537      6.21993      5.08757        -0.004384     -0.015071      0.009605
      3.50026      6.04092     12.05582        -0.002785     -0.031675     -0.004078
      3.58362      6.20980     18.95316         0.001697      0.002290      0.004983
      7.17324      0.01713      1.65754        -0.000165     -0.000705      0.007437
      7.11435      0.01985      8.55215        -0.013481      0.006839     -0.041684
      7.15798      0.00210     15.52372         0.015892      0.007875     -0.002779
      2.39607      0.01987      5.08434         0.001722      0.000926      0.008526
      2.62924     -0.02013     12.03987         0.033267      0.024985     -0.002570
      2.39966      0.00784     18.95473        -0.001751     -0.002051      0.007860
     -3.56950      6.21541      1.64552        -0.000402     -0.000147      0.008011
     -3.45498      6.20176      8.49930        -0.049177     -0.008342     -0.027772
      5.96573      6.20771     15.51118        -0.011523      0.013936     -0.012310
     -1.18154      2.07177      5.10104        -0.005075     -0.000573      0.009341
      8.09261      2.27070     12.06155        -0.091464      0.031317     -0.000977
     -1.19120      2.08188     18.96267         0.001077     -0.000466      0.011731
      0.03331      5.51343      6.81925         0.005920     -0.017477      0.014117
      0.01666      5.48163     13.83447         0.004720     -0.015595     -0.007940
      0.01828      5.52197     20.68403        -0.000280     -0.001467      0.011275
      4.75639      2.85105      6.79272        -0.022616      0.009387      0.000063
      4.74575      2.77371     13.77624        -0.010904     -0.003037      0.013951
      4.77446      2.78196     20.65855        -0.000550      0.001238      0.010331
      4.80115      2.76198      3.38009        -0.000687     -0.003124      0.008219
      4.77205      2.72677     10.25821        -0.023933      0.006912     -0.016123
      4.78803      2.75501     17.24601         0.003076     -0.005385      0.004854
      0.00248      5.56242      3.35636        -0.000459     -0.000616      0.013498
     -0.00018      5.57416     10.28690         0.000799      0.013900     -0.010683
     -0.00991      5.52661     17.23303        -0.002215      0.002350      0.011320
      3.68800      0.27224      1.65547        -0.002755      0.001765      0.052008
      3.63504      0.25955      8.57250         0.058288      0.008470     -0.016486
      3.66358      0.24460     15.48232        -0.040271      0.075429     -0.032302
      1.12047      8.05453      5.13875        -0.008223      0.006250      0.014250
      1.14816      8.00515     12.06226         0.095078     -0.044458     -0.062163
      1.10906      8.03201     18.95196         0.018449     -0.014096      0.047927
      7.51601      3.06934      1.66984        -0.000113      0.001197      0.046812
      7.52280      3.06114      8.60149        -0.034993      0.014460     -0.039208
      7.49250      3.05687     15.50376        -0.051833     -0.052607     -0.006633
     -2.68635      5.22616      5.09205        -0.012507     -0.014936      0.016868
     -2.74630      5.26262     12.03226        -0.009942      0.078041     -0.027606
     -2.71625      5.22534     18.94385         0.001531      0.020738      0.047261
      3.16907      4.98533      1.66925         0.001625     -0.000419      0.051425
      3.16314      4.99331      8.57856        -0.029020     -0.046421     -0.001484
      3.15497      4.96116     15.50128         0.066415     -0.029324     -0.030105
      1.62960      3.31918      5.13356         0.021691     -0.006920      0.028190
      1.57395      3.20629     12.05751        -0.012105     -0.138743     -0.017356
      1.62519      3.31646     18.94846        -0.021884     -0.008755      0.051045
     -4.76630      8.24922      6.33947        -0.015028     -0.017548      0.049586
      0.15268      0.34424     13.03139         0.046948      0.190672     -0.114727
      0.00813      0.00891     20.14737         0.000208     -0.002167      0.021027
      0.01267      0.00789      2.88445        -0.002592     -0.003851      0.021828
      0.25810      0.60796     11.42316        -0.028738      0.088386     -0.084201
      4.77231      8.27120     16.69334         0.000751      0.001756      0.031067
      4.38456      7.37445      9.61769         0.074990      0.232224      0.057414
 -----------------------------------------------------------------------------------
    total drift:                                0.001895      0.000154     -0.003051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.31243161 eV

  energy  without entropy=     -941.31243161  energy(sigma->0) =     -941.31243161
 
 d Force = 0.1482151E-01[ 0.132E-01, 0.164E-01]  d Energy = 0.1483640E-01-0.149E-04
 d Force = 0.6031383E+00[ 0.587E+00, 0.619E+00]  d Ewald  = 0.6031385E+00-0.119E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.54781     -4.26635     -0.40488
     -4.26635    -51.38540     -0.75635
     -0.40488     -0.75635    -50.28849
  FORCES: max atom, RMS     0.250695    0.058777
  FORCE total and by dimension    0.677846    0.232224
  Stress total and by dimension   86.972163   51.385404
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.222E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3413
 eigenvalue spectrum of G is  0.3413  0.3413


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61449.16 KBytes
  max/ min on nodes  :       5754.41       4783.16

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   13.00: real time   13.06


----------------------------------------- Iteration   25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.6752888E-02  (-0.4887844E-01)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8788519 magnetization 

 Broyden mixing:
  rms(total) = 0.24828E-01    rms(broyden)= 0.24776E-01
  rms(prec ) = 0.25164E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.74344227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76226670
  PAW double counting   =    101760.30866308  -101756.70424758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10456649
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.31918463 eV

  energy without entropy =     -941.31918463  energy(sigma->0) =     -941.31918463


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1220338E-02  (-0.1480976E-02)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8789607 magnetization 

 Broyden mixing:
  rms(total) = 0.94012E-02    rms(broyden)= 0.93815E-02
  rms(prec ) = 0.98904E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0740
  1.0740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.66521666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75595397
  PAW double counting   =    101761.71309138  -101758.10825594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17811965
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.32040496 eV

  energy without entropy =     -941.32040496  energy(sigma->0) =     -941.32040496


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4704
 total energy-change (2. order) : 0.1797015E-03  (-0.4883373E-04)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8788611 magnetization 

 Broyden mixing:
  rms(total) = 0.51517E-02    rms(broyden)= 0.51486E-02
  rms(prec ) = 0.54612E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5677
  0.9923  2.1430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.68746423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75681508
  PAW double counting   =    101761.94596170  -101758.33985625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.15782349
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.32022526 eV

  energy without entropy =     -941.32022526  energy(sigma->0) =     -941.32022526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4223
 total energy-change (2. order) : 0.4023655E-04  (-0.3366327E-04)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8786746 magnetization 

 Broyden mixing:
  rms(total) = 0.15185E-02    rms(broyden)= 0.15157E-02
  rms(prec ) = 0.16618E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4255
  2.0909  1.0928  1.0928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.70985100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75753590
  PAW double counting   =    101762.13428650  -101758.52636064
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.13793773
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.32018502 eV

  energy without entropy =     -941.32018502  energy(sigma->0) =     -941.32018502


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.00
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5565
 total energy-change (2. order) : 0.9097756E-05  (-0.3861494E-05)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8787423 magnetization 

 Broyden mixing:
  rms(total) = 0.65849E-03    rms(broyden)= 0.65776E-03
  rms(prec ) = 0.72775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3826
  2.3827  0.9736  1.0871  1.0871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.70013335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75673645
  PAW double counting   =    101762.06967692  -101758.46121095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14738693
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.32017593 eV

  energy without entropy =     -941.32017593  energy(sigma->0) =     -941.32017593


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4084
 total energy-change (2. order) : 0.3118766E-06  (-0.6191071E-06)
 number of electron     863.9999978 magnetization 
 augmentation part      122.8787423 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.90625854
  -Hartree energ DENC   =    -17302.70335174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75687936
  PAW double counting   =    101762.04829728  -101758.43952993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.14461253
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.32017561 eV

  energy without entropy =     -941.32017561  energy(sigma->0) =     -941.32017561


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2439       2 -71.5982       3 -71.5990       4 -71.3351       5 -71.7907
       6 -71.2550       7 -71.2289       8 -71.5824       9 -71.6368      10 -71.3720
      11 -71.7165      12 -71.2573      13 -71.2462      14 -71.5050      15 -71.6168
      16 -71.3156      17 -71.7891      18 -71.2502      19 -71.3020      20 -71.7921
      21 -71.3316      22 -71.2264      23 -71.6426      24 -71.4571      25 -71.3342
      26 -71.7392      27 -71.3271      28 -71.2138      29 -71.6835      30 -71.4743
      31 -71.2881      32 -71.9204      33 -71.3451      34 -71.2240      35 -71.6866
      36 -71.4718      37 -71.4568      38 -71.8129      39 -71.7701      40 -71.5802
      41 -72.0327      42 -71.5214      43 -71.4627      44 -71.7331      45 -71.7839
      46 -71.5778      47 -71.9946      48 -71.5262      49 -71.4675      50 -71.8197
      51 -71.7475      52 -71.5509      53 -72.0967      54 -71.5200      55 -71.4401
      56 -71.8116      57 -71.7199      58 -71.5287      59 -72.1512      60 -71.5010
      61 -71.4282      62 -71.8045      63 -71.7370      64 -71.5413      65 -72.0597
      66 -71.5005      67 -71.4393      68 -71.7332      69 -71.7450      70 -71.5316
      71 -72.1037      72 -71.5022      73 -70.9098      74 -71.0369      75 -71.1790
      76 -71.0482      77 -74.6491      78 -70.9672      79 -44.3277      80 -44.9570
      81 -44.5224      82 -44.4312      83 -45.1391      84 -44.3868      85 -44.3220
      86 -44.6056      87 -44.5662      88 -44.4503      89 -45.0512      90 -44.3825
      91 -44.3129      92 -44.6995      93 -44.5751      94 -44.4463      95 -45.1055
      96 -44.3744      97 -44.8831      98 -44.9740      99 -44.6577     100 -44.6973
     101 -44.9968     102 -44.5668     103 -44.7062     104 -45.1081     105 -44.8156
     106 -44.5812     107 -45.0246     108 -44.7204     109 -86.2788     110 -86.6526
     111 -86.5670     112 -86.3654     113 -86.8743     114 -86.3371     115 -86.2704
     116 -86.6520     117 -86.5848     118 -86.3864     119 -86.8113     120 -86.3365
     121 -86.2788     122 -86.6069     123 -86.5850     124 -86.3687     125 -86.8865
     126 -86.3402     127 -35.7707     128 -38.2599     129 -35.6741     130 -35.6331
     131 -38.0759     132 -35.8721     133 -35.7701
 
 
 
 E-fermi :   2.2863     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2642      2.00000
      2     -36.2519      2.00000
      3     -36.2162      2.00000
      4     -36.1986      2.00000
      5     -36.1443      2.00000
      6     -36.1156      2.00000
      7     -36.0993      2.00000
      8     -36.0603      2.00000
      9     -35.9880      2.00000
     10     -35.9263      2.00000
     11     -35.8400      2.00000
     12     -35.8302      2.00000
     13     -35.8238      2.00000
     14     -35.8105      2.00000
     15     -35.7690      2.00000
     16     -35.7344      2.00000
     17     -35.7013      2.00000
     18     -35.7006      2.00000
     19     -35.6931      2.00000
     20     -35.6859      2.00000
     21     -35.6546      2.00000
     22     -35.5731      2.00000
     23     -35.5682      2.00000
     24     -35.5552      2.00000
     25     -35.5115      2.00000
     26     -35.5068      2.00000
     27     -35.4992      2.00000
     28     -35.4508      2.00000
     29     -35.4457      2.00000
     30     -35.4378      2.00000
     31     -19.3442      2.00000
     32     -18.6334      2.00000
     33     -18.5521      2.00000
     34     -18.5033      2.00000
     35     -18.3579      2.00000
     36     -18.3434      2.00000
     37     -18.3080      2.00000
     38     -18.2699      2.00000
     39     -18.2306      2.00000
     40     -18.2156      2.00000
     41     -18.1089      2.00000
     42     -18.0742      2.00000
     43     -18.0505      2.00000
     44     -18.0381      2.00000
     45     -18.0142      2.00000
     46     -18.0117      2.00000
     47     -17.9702      2.00000
     48     -17.8912      2.00000
     49     -17.8858      2.00000
     50     -17.6661      2.00000
     51     -17.5916      2.00000
     52     -17.5258      2.00000
     53     -17.4929      2.00000
     54     -17.4734      2.00000
     55     -17.4312      2.00000
     56     -17.4008      2.00000
     57     -17.3802      2.00000
     58     -17.3668      2.00000
     59     -17.3576      2.00000
     60     -17.3323      2.00000
     61     -17.2939      2.00000
     62     -17.2848      2.00000
     63     -17.2822      2.00000
     64     -17.2738      2.00000
     65     -17.2604      2.00000
     66     -17.2336      2.00000
     67     -17.2037      2.00000
     68     -17.1891      2.00000
     69     -17.1751      2.00000
     70     -17.1586      2.00000
     71     -17.1540      2.00000
     72     -17.1350      2.00000
     73     -17.1291      2.00000
     74     -17.1232      2.00000
     75     -17.0887      2.00000
     76     -17.0828      2.00000
     77     -17.0754      2.00000
     78     -17.0600      2.00000
     79     -17.0542      2.00000
     80     -17.0463      2.00000
     81     -17.0375      2.00000
     82     -17.0333      2.00000
     83     -17.0262      2.00000
     84     -16.9996      2.00000
     85     -16.9878      2.00000
     86     -16.9764      2.00000
     87     -16.9734      2.00000
     88     -16.9531      2.00000
     89     -16.9469      2.00000
     90     -16.9453      2.00000
     91     -16.9413      2.00000
     92     -16.9256      2.00000
     93     -16.9115      2.00000
     94     -16.9056      2.00000
     95     -16.8819      2.00000
     96     -16.8754      2.00000
     97     -16.8685      2.00000
     98     -16.8574      2.00000
     99     -16.8542      2.00000
    100     -16.8510      2.00000
    101     -16.8312      2.00000
    102     -16.8249      2.00000
    103     -16.8207      2.00000
    104     -16.8080      2.00000
    105     -16.8014      2.00000
    106     -16.7860      2.00000
    107     -16.7722      2.00000
    108     -16.7689      2.00000
    109     -16.7621      2.00000
    110     -16.7547      2.00000
    111     -16.7370      2.00000
    112     -16.7253      2.00000
    113     -16.7063      2.00000
    114     -16.7010      2.00000
    115     -16.6977      2.00000
    116     -16.6878      2.00000
    117     -16.6839      2.00000
    118     -16.6791      2.00000
    119     -16.6642      2.00000
    120     -16.6625      2.00000
    121     -16.6405      2.00000
    122     -16.6334      2.00000
    123     -16.6031      2.00000
    124     -16.6011      2.00000
    125     -16.5932      2.00000
    126     -16.5819      2.00000
    127     -16.5703      2.00000
    128     -16.5680      2.00000
    129     -16.5520      2.00000
    130     -16.5493      2.00000
    131     -16.5420      2.00000
    132     -16.4888      2.00000
    133     -16.4805      2.00000
    134     -16.4563      2.00000
    135     -16.4335      2.00000
    136     -16.4307      2.00000
    137     -16.4090      2.00000
    138     -16.3570      2.00000
    139     -16.3513      2.00000
    140     -15.7277      2.00000
    141     -15.6710      2.00000
    142     -15.6535      2.00000
    143     -15.6199      2.00000
    144     -15.5419      2.00000
    145     -15.4940      2.00000
    146     -15.4631      2.00000
    147     -15.4400      2.00000
    148     -15.4235      2.00000
    149     -15.3899      2.00000
    150     -15.3824      2.00000
    151     -15.3698      2.00000
    152     -15.3545      2.00000
    153     -15.3515      2.00000
    154     -15.3384      2.00000
    155     -15.3152      2.00000
    156     -15.3040      2.00000
    157     -15.2828      2.00000
    158     -15.2508      2.00000
    159     -15.2406      2.00000
    160     -15.2081      2.00000
    161     -15.1949      2.00000
    162     -15.1914      2.00000
    163     -15.1811      2.00000
    164     -15.1756      2.00000
    165     -15.1703      2.00000
    166     -15.1603      2.00000
    167     -15.1453      2.00000
    168     -15.1326      2.00000
    169     -15.1265      2.00000
    170     -15.1001      2.00000
    171     -15.0962      2.00000
    172     -15.0705      2.00000
    173     -15.0647      2.00000
    174     -15.0615      2.00000
    175     -15.0192      2.00000
    176     -14.9926      2.00000
    177     -14.9739      2.00000
    178     -14.9720      2.00000
    179     -14.9582      2.00000
    180     -14.9539      2.00000
    181     -14.9407      2.00000
    182     -14.9362      2.00000
    183     -14.9343      2.00000
    184     -14.9322      2.00000
    185     -14.8970      2.00000
    186     -14.8624      2.00000
    187     -14.8574      2.00000
    188     -14.8429      2.00000
    189     -14.8379      2.00000
    190     -14.8315      2.00000
    191     -14.7684      2.00000
    192     -14.7647      2.00000
    193     -14.7496      2.00000
    194     -14.7318      2.00000
    195     -14.6384      2.00000
    196     -14.5902      2.00000
    197     -14.5364      2.00000
    198     -14.4581      2.00000
    199      -7.2625      2.00000
    200      -5.4934      2.00000
    201      -5.2378      2.00000
    202      -5.1881      2.00000
    203      -5.1681      2.00000
    204      -5.1087      2.00000
    205      -4.9953      2.00000
    206      -4.9716      2.00000
    207      -4.9434      2.00000
    208      -4.9248      2.00000
    209      -4.9160      2.00000
    210      -4.8177      2.00000
    211      -4.7418      2.00000
    212      -4.7347      2.00000
    213      -4.6793      2.00000
    214      -4.6702      2.00000
    215      -4.6498      2.00000
    216      -4.5973      2.00000
    217      -4.5928      2.00000
    218      -3.6375      2.00000
    219      -3.3333      2.00000
    220      -3.3067      2.00000
    221      -3.2447      2.00000
    222      -3.1497      2.00000
    223      -3.0991      2.00000
    224      -3.0831      2.00000
    225      -3.0652      2.00000
    226      -3.0537      2.00000
    227      -3.0341      2.00000
    228      -2.9861      2.00000
    229      -2.9458      2.00000
    230      -2.9289      2.00000
    231      -2.9096      2.00000
    232      -2.8718      2.00000
    233      -2.8484      2.00000
    234      -2.8442      2.00000
    235      -2.8348      2.00000
    236      -2.8214      2.00000
    237      -2.8197      2.00000
    238      -2.8000      2.00000
    239      -2.7893      2.00000
    240      -2.7809      2.00000
    241      -2.7611      2.00000
    242      -2.7546      2.00000
    243      -2.7323      2.00000
    244      -2.7205      2.00000
    245      -2.6849      2.00000
    246      -2.6626      2.00000
    247      -2.6573      2.00000
    248      -2.6321      2.00000
    249      -2.6277      2.00000
    250      -2.6108      2.00000
    251      -2.6059      2.00000
    252      -2.5803      2.00000
    253      -2.5662      2.00000
    254      -2.5343      2.00000
    255      -2.5299      2.00000
    256      -2.5198      2.00000
    257      -2.4758      2.00000
    258      -2.4645      2.00000
    259      -2.4535      2.00000
    260      -2.4435      2.00000
    261      -2.3728      2.00000
    262      -2.3570      2.00000
    263      -2.3527      2.00000
    264      -2.3507      2.00000
    265      -2.3370      2.00000
    266      -2.3046      2.00000
    267      -2.2951      2.00000
    268      -2.2850      2.00000
    269      -2.2255      2.00000
    270      -2.2029      2.00000
    271      -2.2000      2.00000
    272      -2.1890      2.00000
    273      -2.1720      2.00000
    274      -2.1602      2.00000
    275      -2.1264      2.00000
    276      -1.9846      2.00000
    277      -1.8378      2.00000
    278      -1.6629      2.00000
    279      -1.3425      2.00000
    280      -1.2598      2.00000
    281      -1.0815      2.00000
    282      -1.0613      2.00000
    283      -1.0363      2.00000
    284      -1.0093      2.00000
    285      -0.9160      2.00000
    286      -0.8984      2.00000
    287      -0.8796      2.00000
    288      -0.8545      2.00000
    289      -0.8421      2.00000
    290      -0.8163      2.00000
    291      -0.7566      2.00000
    292      -0.7407      2.00000
    293      -0.7294      2.00000
    294      -0.7038      2.00000
    295      -0.6735      2.00000
    296      -0.6608      2.00000
    297      -0.6439      2.00000
    298      -0.6243      2.00000
    299      -0.6003      2.00000
    300      -0.5896      2.00000
    301      -0.5867      2.00000
    302      -0.5705      2.00000
    303      -0.5352      2.00000
    304      -0.5256      2.00000
    305      -0.5180      2.00000
    306      -0.5000      2.00000
    307      -0.4445      2.00000
    308      -0.4378      2.00000
    309      -0.4176      2.00000
    310      -0.4110      2.00000
    311      -0.4000      2.00000
    312      -0.3962      2.00000
    313      -0.3931      2.00000
    314      -0.3782      2.00000
    315      -0.3632      2.00000
    316      -0.3382      2.00000
    317      -0.3087      2.00000
    318      -0.2959      2.00000
    319      -0.2849      2.00000
    320      -0.2749      2.00000
    321      -0.2508      2.00000
    322      -0.2369      2.00000
    323      -0.2365      2.00000
    324      -0.2307      2.00000
    325      -0.1802      2.00000
    326      -0.1761      2.00000
    327      -0.1359      2.00000
    328      -0.1237      2.00000
    329      -0.1127      2.00000
    330      -0.0985      2.00000
    331      -0.0917      2.00000
    332      -0.0793      2.00000
    333      -0.0617      2.00000
    334      -0.0538      2.00000
    335      -0.0371      2.00000
    336       0.0064      2.00000
    337       0.0077      2.00000
    338       0.0307      2.00000
    339       0.0812      2.00000
    340       0.1031      2.00000
    341       0.1215      2.00000
    342       0.1294      2.00000
    343       0.1433      2.00000
    344       0.1592      2.00000
    345       0.1868      2.00000
    346       0.2119      2.00000
    347       0.2234      2.00000
    348       0.2415      2.00000
    349       0.2634      2.00000
    350       0.2652      2.00000
    351       0.2864      2.00000
    352       0.2876      2.00000
    353       0.2980      2.00000
    354       0.3128      2.00000
    355       0.3661      2.00000
    356       0.3694      2.00000
    357       0.3977      2.00000
    358       0.4110      2.00000
    359       0.4262      2.00000
    360       0.4299      2.00000
    361       0.4453      2.00000
    362       0.4495      2.00000
    363       0.5223      2.00000
    364       0.5244      2.00000
    365       0.5643      2.00000
    366       0.6432      2.00000
    367       0.6463      2.00000
    368       0.7731      2.00000
    369       0.8035      2.00000
    370       0.8825      2.00000
    371       0.9026      2.00000
    372       0.9096      2.00000
    373       0.9638      2.00000
    374       1.0006      2.00000
    375       1.0146      2.00000
    376       1.0264      2.00000
    377       1.0517      2.00000
    378       1.0634      2.00000
    379       1.0784      2.00000
    380       1.0934      2.00000
    381       1.1183      2.00000
    382       1.1294      2.00000
    383       1.1334      2.00000
    384       1.1567      2.00000
    385       1.1731      2.00000
    386       1.1887      2.00000
    387       1.1989      2.00000
    388       1.2184      2.00000
    389       1.2416      2.00000
    390       1.2499      2.00000
    391       1.2584      2.00000
    392       1.2741      2.00000
    393       1.2873      2.00000
    394       1.3031      2.00000
    395       1.3257      2.00000
    396       1.3462      2.00000
    397       1.3629      2.00000
    398       1.4041      2.00000
    399       1.4337      2.00000
    400       1.4415      2.00000
    401       1.4469      2.00000
    402       1.4575      2.00000
    403       1.4655      2.00000
    404       1.4766      2.00000
    405       1.4819      2.00000
    406       1.4960      2.00000
    407       1.5071      2.00000
    408       1.5609      2.00000
    409       1.5626      2.00000
    410       1.5724      2.00000
    411       1.5761      2.00000
    412       1.5857      2.00000
    413       1.5978      2.00000
    414       1.6002      2.00000
    415       1.6476      2.00000
    416       1.6545      2.00000
    417       1.6726      2.00000
    418       1.6984      2.00000
    419       1.7173      2.00000
    420       1.7359      2.00000
    421       1.7494      2.00000
    422       1.7735      2.00000
    423       1.7870      2.00000
    424       1.8193      2.00000
    425       1.8245      2.00000
    426       1.8765      2.00000
    427       1.9059      2.00000
    428       1.9092      2.00000
    429       1.9197      2.00000
    430       1.9849      2.00000
    431       1.9877      2.00000
    432       2.0021      2.00000
    433       6.7521      0.00000
    434       7.5344      0.00000
    435       7.7080      0.00000
    436       8.0856      0.00000
    437       8.1464      0.00000
    438       8.1587      0.00000
    439       8.1879      0.00000
    440       8.3625      0.00000
    441       8.4313      0.00000
    442       8.4944      0.00000
    443       8.5287      0.00000
    444       8.5596      0.00000
    445       8.5616      0.00000
    446       8.5783      0.00000
    447       8.5855      0.00000
    448       8.6210      0.00000
    449       8.6412      0.00000
    450       8.6794      0.00000
    451       8.7037      0.00000
    452       8.7290      0.00000
    453       8.7526      0.00000
    454       8.7613      0.00000
    455       8.8353      0.00000
    456       8.8478      0.00000
    457       8.8837      0.00000
    458       8.9108      0.00000
    459       8.9199      0.00000
    460       8.9314      0.00000
    461       8.9357      0.00000
    462       8.9473      0.00000
    463       8.9687      0.00000
    464       8.9810      0.00000
    465       8.9927      0.00000
    466       9.0103      0.00000
    467       9.0249      0.00000
    468       9.0479      0.00000
    469       9.0720      0.00000
    470       9.1313      0.00000
    471       9.1530      0.00000
    472       9.1588      0.00000
    473       9.1922      0.00000
    474       9.2049      0.00000
    475       9.2182      0.00000
    476       9.2317      0.00000
    477       9.2583      0.00000
    478       9.2647      0.00000
    479       9.2850      0.00000
    480       9.2915      0.00000
    481       9.3008      0.00000
    482       9.3134      0.00000
    483       9.3141      0.00000
    484       9.3339      0.00000
    485       9.3568      0.00000
    486       9.3802      0.00000
    487       9.4068      0.00000
    488       9.4396      0.00000
    489       9.4448      0.00000
    490       9.4566      0.00000
    491       9.4617      0.00000
    492       9.4813      0.00000
    493       9.4833      0.00000
    494       9.5000      0.00000
    495       9.5074      0.00000
    496       9.5199      0.00000
    497       9.5269      0.00000
    498       9.5427      0.00000
    499       9.5810      0.00000
    500       9.5938      0.00000
    501       9.6006      0.00000
    502       9.6232      0.00000
    503       9.6325      0.00000
    504       9.6412      0.00000
    505       9.6541      0.00000
    506       9.6720      0.00000
    507       9.6812      0.00000
    508       9.6974      0.00000
    509       9.7058      0.00000
    510       9.7290      0.00000
    511       9.7431      0.00000
    512       9.7547      0.00000
    513       9.7643      0.00000
    514       9.7739      0.00000
    515       9.7896      0.00000
    516       9.8126      0.00000
    517       9.8186      0.00000
    518       9.8321      0.00000
    519       9.8452      0.00000
    520       9.8522      0.00000
    521       9.8846      0.00000
    522       9.8864      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2642      2.00000
      2     -36.2519      2.00000
      3     -36.2162      2.00000
      4     -36.1986      2.00000
      5     -36.1443      2.00000
      6     -36.1156      2.00000
      7     -36.0993      2.00000
      8     -36.0603      2.00000
      9     -35.9880      2.00000
     10     -35.9263      2.00000
     11     -35.8400      2.00000
     12     -35.8302      2.00000
     13     -35.8238      2.00000
     14     -35.8105      2.00000
     15     -35.7690      2.00000
     16     -35.7344      2.00000
     17     -35.7013      2.00000
     18     -35.7006      2.00000
     19     -35.6931      2.00000
     20     -35.6859      2.00000
     21     -35.6546      2.00000
     22     -35.5732      2.00000
     23     -35.5682      2.00000
     24     -35.5552      2.00000
     25     -35.5115      2.00000
     26     -35.5068      2.00000
     27     -35.4992      2.00000
     28     -35.4508      2.00000
     29     -35.4457      2.00000
     30     -35.4377      2.00000
     31     -19.3514      2.00000
     32     -18.6590      2.00000
     33     -18.5159      2.00000
     34     -18.4741      2.00000
     35     -18.3916      2.00000
     36     -18.3294      2.00000
     37     -18.3190      2.00000
     38     -18.2664      2.00000
     39     -18.2289      2.00000
     40     -18.1890      2.00000
     41     -18.1230      2.00000
     42     -18.0946      2.00000
     43     -18.0612      2.00000
     44     -18.0390      2.00000
     45     -18.0102      2.00000
     46     -18.0014      2.00000
     47     -17.9748      2.00000
     48     -17.9110      2.00000
     49     -17.8589      2.00000
     50     -17.6330      2.00000
     51     -17.5995      2.00000
     52     -17.5437      2.00000
     53     -17.4721      2.00000
     54     -17.4583      2.00000
     55     -17.4439      2.00000
     56     -17.4169      2.00000
     57     -17.3880      2.00000
     58     -17.3601      2.00000
     59     -17.3439      2.00000
     60     -17.3153      2.00000
     61     -17.3030      2.00000
     62     -17.2944      2.00000
     63     -17.2834      2.00000
     64     -17.2580      2.00000
     65     -17.2416      2.00000
     66     -17.2148      2.00000
     67     -17.2087      2.00000
     68     -17.1972      2.00000
     69     -17.1823      2.00000
     70     -17.1704      2.00000
     71     -17.1636      2.00000
     72     -17.1479      2.00000
     73     -17.1204      2.00000
     74     -17.1169      2.00000
     75     -17.1018      2.00000
     76     -17.0946      2.00000
     77     -17.0783      2.00000
     78     -17.0691      2.00000
     79     -17.0588      2.00000
     80     -17.0535      2.00000
     81     -17.0382      2.00000
     82     -17.0295      2.00000
     83     -17.0200      2.00000
     84     -17.0167      2.00000
     85     -16.9900      2.00000
     86     -16.9771      2.00000
     87     -16.9744      2.00000
     88     -16.9603      2.00000
     89     -16.9522      2.00000
     90     -16.9398      2.00000
     91     -16.9367      2.00000
     92     -16.9302      2.00000
     93     -16.9142      2.00000
     94     -16.8943      2.00000
     95     -16.8903      2.00000
     96     -16.8817      2.00000
     97     -16.8738      2.00000
     98     -16.8602      2.00000
     99     -16.8573      2.00000
    100     -16.8412      2.00000
    101     -16.8288      2.00000
    102     -16.8199      2.00000
    103     -16.8102      2.00000
    104     -16.8029      2.00000
    105     -16.7954      2.00000
    106     -16.7794      2.00000
    107     -16.7710      2.00000
    108     -16.7684      2.00000
    109     -16.7534      2.00000
    110     -16.7450      2.00000
    111     -16.7416      2.00000
    112     -16.7282      2.00000
    113     -16.7217      2.00000
    114     -16.7110      2.00000
    115     -16.7059      2.00000
    116     -16.7029      2.00000
    117     -16.6930      2.00000
    118     -16.6790      2.00000
    119     -16.6662      2.00000
    120     -16.6407      2.00000
    121     -16.6332      2.00000
    122     -16.6232      2.00000
    123     -16.6075      2.00000
    124     -16.5939      2.00000
    125     -16.5913      2.00000
    126     -16.5849      2.00000
    127     -16.5792      2.00000
    128     -16.5646      2.00000
    129     -16.5516      2.00000
    130     -16.5507      2.00000
    131     -16.5371      2.00000
    132     -16.5048      2.00000
    133     -16.4777      2.00000
    134     -16.4549      2.00000
    135     -16.4402      2.00000
    136     -16.4133      2.00000
    137     -16.3993      2.00000
    138     -16.3726      2.00000
    139     -16.3498      2.00000
    140     -15.7334      2.00000
    141     -15.6754      2.00000
    142     -15.6307      2.00000
    143     -15.6075      2.00000
    144     -15.5306      2.00000
    145     -15.4944      2.00000
    146     -15.4773      2.00000
    147     -15.4544      2.00000
    148     -15.4311      2.00000
    149     -15.4024      2.00000
    150     -15.3708      2.00000
    151     -15.3686      2.00000
    152     -15.3589      2.00000
    153     -15.3442      2.00000
    154     -15.3278      2.00000
    155     -15.3163      2.00000
    156     -15.3008      2.00000
    157     -15.2849      2.00000
    158     -15.2503      2.00000
    159     -15.2357      2.00000
    160     -15.2229      2.00000
    161     -15.2115      2.00000
    162     -15.1963      2.00000
    163     -15.1880      2.00000
    164     -15.1843      2.00000
    165     -15.1784      2.00000
    166     -15.1647      2.00000
    167     -15.1470      2.00000
    168     -15.1395      2.00000
    169     -15.1227      2.00000
    170     -15.0973      2.00000
    171     -15.0795      2.00000
    172     -15.0771      2.00000
    173     -15.0571      2.00000
    174     -15.0483      2.00000
    175     -15.0389      2.00000
    176     -15.0183      2.00000
    177     -15.0090      2.00000
    178     -14.9872      2.00000
    179     -14.9769      2.00000
    180     -14.9592      2.00000
    181     -14.9332      2.00000
    182     -14.9205      2.00000
    183     -14.9169      2.00000
    184     -14.8984      2.00000
    185     -14.8896      2.00000
    186     -14.8712      2.00000
    187     -14.8583      2.00000
    188     -14.8465      2.00000
    189     -14.8296      2.00000
    190     -14.7998      2.00000
    191     -14.7779      2.00000
    192     -14.7630      2.00000
    193     -14.7408      2.00000
    194     -14.7202      2.00000
    195     -14.6181      2.00000
    196     -14.5859      2.00000
    197     -14.5242      2.00000
    198     -14.4616      2.00000
    199      -7.2630      2.00000
    200      -5.4087      2.00000
    201      -5.2907      2.00000
    202      -5.2090      2.00000
    203      -5.1036      2.00000
    204      -5.0651      2.00000
    205      -5.0063      2.00000
    206      -4.9818      2.00000
    207      -4.9650      2.00000
    208      -4.9293      2.00000
    209      -4.8854      2.00000
    210      -4.8064      2.00000
    211      -4.7946      2.00000
    212      -4.7531      2.00000
    213      -4.7040      2.00000
    214      -4.6805      2.00000
    215      -4.6622      2.00000
    216      -4.6084      2.00000
    217      -4.5410      2.00000
    218      -3.7655      2.00000
    219      -3.4186      2.00000
    220      -3.3933      2.00000
    221      -3.2755      2.00000
    222      -3.2033      2.00000
    223      -3.1331      2.00000
    224      -3.1140      2.00000
    225      -3.0930      2.00000
    226      -3.0695      2.00000
    227      -3.0571      2.00000
    228      -3.0121      2.00000
    229      -2.9871      2.00000
    230      -2.9656      2.00000
    231      -2.9593      2.00000
    232      -2.9285      2.00000
    233      -2.9214      2.00000
    234      -2.8974      2.00000
    235      -2.8587      2.00000
    236      -2.8018      2.00000
    237      -2.7919      2.00000
    238      -2.7758      2.00000
    239      -2.7674      2.00000
    240      -2.7544      2.00000
    241      -2.7395      2.00000
    242      -2.7327      2.00000
    243      -2.7157      2.00000
    244      -2.6998      2.00000
    245      -2.6834      2.00000
    246      -2.6684      2.00000
    247      -2.6491      2.00000
    248      -2.6387      2.00000
    249      -2.6284      2.00000
    250      -2.5929      2.00000
    251      -2.5909      2.00000
    252      -2.5758      2.00000
    253      -2.5572      2.00000
    254      -2.5377      2.00000
    255      -2.5168      2.00000
    256      -2.4955      2.00000
    257      -2.4866      2.00000
    258      -2.4602      2.00000
    259      -2.4459      2.00000
    260      -2.3993      2.00000
    261      -2.3832      2.00000
    262      -2.3729      2.00000
    263      -2.3472      2.00000
    264      -2.3341      2.00000
    265      -2.2824      2.00000
    266      -2.2704      2.00000
    267      -2.2351      2.00000
    268      -2.2249      2.00000
    269      -2.2024      2.00000
    270      -2.1758      2.00000
    271      -2.1487      2.00000
    272      -2.1223      2.00000
    273      -2.1140      2.00000
    274      -2.0943      2.00000
    275      -2.0583      2.00000
    276      -1.9773      2.00000
    277      -1.8372      2.00000
    278      -1.6580      2.00000
    279      -1.2008      2.00000
    280      -1.1505      2.00000
    281      -1.0717      2.00000
    282      -1.0525      2.00000
    283      -0.9747      2.00000
    284      -0.9695      2.00000
    285      -0.9418      2.00000
    286      -0.8623      2.00000
    287      -0.8384      2.00000
    288      -0.8188      2.00000
    289      -0.7967      2.00000
    290      -0.7760      2.00000
    291      -0.7482      2.00000
    292      -0.7347      2.00000
    293      -0.7203      2.00000
    294      -0.7042      2.00000
    295      -0.6922      2.00000
    296      -0.6697      2.00000
    297      -0.6558      2.00000
    298      -0.6385      2.00000
    299      -0.6129      2.00000
    300      -0.6032      2.00000
    301      -0.5972      2.00000
    302      -0.5645      2.00000
    303      -0.5490      2.00000
    304      -0.5390      2.00000
    305      -0.4957      2.00000
    306      -0.4914      2.00000
    307      -0.4690      2.00000
    308      -0.4540      2.00000
    309      -0.4364      2.00000
    310      -0.4211      2.00000
    311      -0.3939      2.00000
    312      -0.3706      2.00000
    313      -0.3643      2.00000
    314      -0.3546      2.00000
    315      -0.3408      2.00000
    316      -0.3334      2.00000
    317      -0.3060      2.00000
    318      -0.3001      2.00000
    319      -0.2907      2.00000
    320      -0.2848      2.00000
    321      -0.2618      2.00000
    322      -0.2359      2.00000
    323      -0.2266      2.00000
    324      -0.2240      2.00000
    325      -0.2095      2.00000
    326      -0.1918      2.00000
    327      -0.1768      2.00000
    328      -0.1482      2.00000
    329      -0.1442      2.00000
    330      -0.1257      2.00000
    331      -0.1181      2.00000
    332      -0.1079      2.00000
    333      -0.0683      2.00000
    334      -0.0606      2.00000
    335      -0.0449      2.00000
    336      -0.0034      2.00000
    337       0.0127      2.00000
    338       0.0156      2.00000
    339       0.0415      2.00000
    340       0.0503      2.00000
    341       0.0645      2.00000
    342       0.0894      2.00000
    343       0.0975      2.00000
    344       0.1264      2.00000
    345       0.1604      2.00000
    346       0.1730      2.00000
    347       0.2012      2.00000
    348       0.2211      2.00000
    349       0.2294      2.00000
    350       0.2457      2.00000
    351       0.2539      2.00000
    352       0.2824      2.00000
    353       0.3019      2.00000
    354       0.3327      2.00000
    355       0.3440      2.00000
    356       0.3742      2.00000
    357       0.4118      2.00000
    358       0.4244      2.00000
    359       0.4565      2.00000
    360       0.4712      2.00000
    361       0.4887      2.00000
    362       0.5275      2.00000
    363       0.5506      2.00000
    364       0.5655      2.00000
    365       0.6428      2.00000
    366       0.6771      2.00000
    367       0.6959      2.00000
    368       0.7162      2.00000
    369       0.7428      2.00000
    370       0.8044      2.00000
    371       0.8687      2.00000
    372       0.9112      2.00000
    373       0.9535      2.00000
    374       0.9813      2.00000
    375       1.0037      2.00000
    376       1.0376      2.00000
    377       1.0704      2.00000
    378       1.0869      2.00000
    379       1.1042      2.00000
    380       1.1150      2.00000
    381       1.1340      2.00000
    382       1.1613      2.00000
    383       1.1769      2.00000
    384       1.1836      2.00000
    385       1.2178      2.00000
    386       1.2246      2.00000
    387       1.2391      2.00000
    388       1.2485      2.00000
    389       1.2552      2.00000
    390       1.2658      2.00000
    391       1.2941      2.00000
    392       1.3030      2.00000
    393       1.3126      2.00000
    394       1.3168      2.00000
    395       1.3355      2.00000
    396       1.3583      2.00000
    397       1.3659      2.00000
    398       1.3932      2.00000
    399       1.3979      2.00000
    400       1.4156      2.00000
    401       1.4390      2.00000
    402       1.4412      2.00000
    403       1.4664      2.00000
    404       1.4732      2.00000
    405       1.4744      2.00000
    406       1.4917      2.00000
    407       1.5085      2.00000
    408       1.5163      2.00000
    409       1.5304      2.00000
    410       1.5375      2.00000
    411       1.5557      2.00000
    412       1.5709      2.00000
    413       1.5882      2.00000
    414       1.6016      2.00000
    415       1.6162      2.00000
    416       1.6221      2.00000
    417       1.6481      2.00000
    418       1.6642      2.00000
    419       1.6894      2.00000
    420       1.7069      2.00000
    421       1.7166      2.00000
    422       1.7355      2.00000
    423       1.7624      2.00000
    424       1.7764      2.00000
    425       1.7899      2.00000
    426       1.8066      2.00000
    427       1.8329      2.00000
    428       1.8784      2.00000
    429       1.9283      2.00000
    430       1.9593      2.00000
    431       1.9923      2.00000
    432       2.0381      2.00000
    433       7.1230      0.00000
    434       7.8965      0.00000
    435       7.9739      0.00000
    436       8.0603      0.00000
    437       8.1046      0.00000
    438       8.1795      0.00000
    439       8.2318      0.00000
    440       8.2977      0.00000
    441       8.3846      0.00000
    442       8.4602      0.00000
    443       8.4800      0.00000
    444       8.4918      0.00000
    445       8.5385      0.00000
    446       8.5663      0.00000
    447       8.5975      0.00000
    448       8.6036      0.00000
    449       8.6483      0.00000
    450       8.6840      0.00000
    451       8.7152      0.00000
    452       8.7295      0.00000
    453       8.7550      0.00000
    454       8.7963      0.00000
    455       8.8196      0.00000
    456       8.8285      0.00000
    457       8.8619      0.00000
    458       8.8787      0.00000
    459       8.8963      0.00000
    460       8.9111      0.00000
    461       8.9502      0.00000
    462       8.9727      0.00000
    463       9.0050      0.00000
    464       9.0136      0.00000
    465       9.0244      0.00000
    466       9.0282      0.00000
    467       9.0893      0.00000
    468       9.0949      0.00000
    469       9.1187      0.00000
    470       9.1302      0.00000
    471       9.1466      0.00000
    472       9.1658      0.00000
    473       9.1742      0.00000
    474       9.1963      0.00000
    475       9.2067      0.00000
    476       9.2218      0.00000
    477       9.2302      0.00000
    478       9.2549      0.00000
    479       9.2668      0.00000
    480       9.2784      0.00000
    481       9.2936      0.00000
    482       9.3120      0.00000
    483       9.3195      0.00000
    484       9.3364      0.00000
    485       9.3572      0.00000
    486       9.3652      0.00000
    487       9.3789      0.00000
    488       9.3936      0.00000
    489       9.3989      0.00000
    490       9.4107      0.00000
    491       9.4191      0.00000
    492       9.4444      0.00000
    493       9.4568      0.00000
    494       9.4624      0.00000
    495       9.4820      0.00000
    496       9.5143      0.00000
    497       9.5224      0.00000
    498       9.5378      0.00000
    499       9.5454      0.00000
    500       9.5602      0.00000
    501       9.5708      0.00000
    502       9.5872      0.00000
    503       9.6033      0.00000
    504       9.6082      0.00000
    505       9.6143      0.00000
    506       9.6345      0.00000
    507       9.6489      0.00000
    508       9.6657      0.00000
    509       9.6765      0.00000
    510       9.6874      0.00000
    511       9.7087      0.00000
    512       9.7184      0.00000
    513       9.7279      0.00000
    514       9.7451      0.00000
    515       9.7632      0.00000
    516       9.7667      0.00000
    517       9.7936      0.00000
    518       9.8165      0.00000
    519       9.8262      0.00000
    520       9.8294      0.00000
    521       9.8476      0.00000
    522       9.8847      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2642      2.00000
      2     -36.2519      2.00000
      3     -36.2162      2.00000
      4     -36.1986      2.00000
      5     -36.1443      2.00000
      6     -36.1156      2.00000
      7     -36.0993      2.00000
      8     -36.0603      2.00000
      9     -35.9880      2.00000
     10     -35.9263      2.00000
     11     -35.8400      2.00000
     12     -35.8302      2.00000
     13     -35.8238      2.00000
     14     -35.8105      2.00000
     15     -35.7690      2.00000
     16     -35.7344      2.00000
     17     -35.7013      2.00000
     18     -35.7006      2.00000
     19     -35.6931      2.00000
     20     -35.6859      2.00000
     21     -35.6546      2.00000
     22     -35.5732      2.00000
     23     -35.5682      2.00000
     24     -35.5552      2.00000
     25     -35.5115      2.00000
     26     -35.5068      2.00000
     27     -35.4992      2.00000
     28     -35.4508      2.00000
     29     -35.4457      2.00000
     30     -35.4377      2.00000
     31     -19.3506      2.00000
     32     -18.6544      2.00000
     33     -18.5440      2.00000
     34     -18.4527      2.00000
     35     -18.3756      2.00000
     36     -18.3458      2.00000
     37     -18.3334      2.00000
     38     -18.2504      2.00000
     39     -18.2275      2.00000
     40     -18.1917      2.00000
     41     -18.1306      2.00000
     42     -18.0950      2.00000
     43     -18.0530      2.00000
     44     -18.0327      2.00000
     45     -18.0110      2.00000
     46     -17.9978      2.00000
     47     -17.9783      2.00000
     48     -17.9227      2.00000
     49     -17.8539      2.00000
     50     -17.6245      2.00000
     51     -17.6012      2.00000
     52     -17.5377      2.00000
     53     -17.4688      2.00000
     54     -17.4577      2.00000
     55     -17.4394      2.00000
     56     -17.4237      2.00000
     57     -17.3877      2.00000
     58     -17.3660      2.00000
     59     -17.3365      2.00000
     60     -17.3187      2.00000
     61     -17.3051      2.00000
     62     -17.3018      2.00000
     63     -17.2777      2.00000
     64     -17.2578      2.00000
     65     -17.2389      2.00000
     66     -17.2210      2.00000
     67     -17.2104      2.00000
     68     -17.1923      2.00000
     69     -17.1905      2.00000
     70     -17.1805      2.00000
     71     -17.1609      2.00000
     72     -17.1366      2.00000
     73     -17.1169      2.00000
     74     -17.1141      2.00000
     75     -17.1042      2.00000
     76     -17.0929      2.00000
     77     -17.0802      2.00000
     78     -17.0690      2.00000
     79     -17.0624      2.00000
     80     -17.0524      2.00000
     81     -17.0428      2.00000
     82     -17.0243      2.00000
     83     -17.0143      2.00000
     84     -17.0101      2.00000
     85     -16.9939      2.00000
     86     -16.9863      2.00000
     87     -16.9798      2.00000
     88     -16.9714      2.00000
     89     -16.9575      2.00000
     90     -16.9554      2.00000
     91     -16.9364      2.00000
     92     -16.9298      2.00000
     93     -16.9040      2.00000
     94     -16.8919      2.00000
     95     -16.8820      2.00000
     96     -16.8781      2.00000
     97     -16.8686      2.00000
     98     -16.8588      2.00000
     99     -16.8495      2.00000
    100     -16.8391      2.00000
    101     -16.8307      2.00000
    102     -16.8166      2.00000
    103     -16.8081      2.00000
    104     -16.8016      2.00000
    105     -16.7960      2.00000
    106     -16.7841      2.00000
    107     -16.7793      2.00000
    108     -16.7668      2.00000
    109     -16.7578      2.00000
    110     -16.7541      2.00000
    111     -16.7450      2.00000
    112     -16.7375      2.00000
    113     -16.7165      2.00000
    114     -16.7092      2.00000
    115     -16.7068      2.00000
    116     -16.7014      2.00000
    117     -16.6905      2.00000
    118     -16.6745      2.00000
    119     -16.6627      2.00000
    120     -16.6389      2.00000
    121     -16.6319      2.00000
    122     -16.6245      2.00000
    123     -16.6079      2.00000
    124     -16.5947      2.00000
    125     -16.5884      2.00000
    126     -16.5849      2.00000
    127     -16.5790      2.00000
    128     -16.5629      2.00000
    129     -16.5533      2.00000
    130     -16.5490      2.00000
    131     -16.5357      2.00000
    132     -16.5017      2.00000
    133     -16.4794      2.00000
    134     -16.4582      2.00000
    135     -16.4407      2.00000
    136     -16.4099      2.00000
    137     -16.3998      2.00000
    138     -16.3767      2.00000
    139     -16.3469      2.00000
    140     -15.7160      2.00000
    141     -15.6806      2.00000
    142     -15.6213      2.00000
    143     -15.6092      2.00000
    144     -15.5306      2.00000
    145     -15.5000      2.00000
    146     -15.4902      2.00000
    147     -15.4491      2.00000
    148     -15.4269      2.00000
    149     -15.4025      2.00000
    150     -15.3822      2.00000
    151     -15.3696      2.00000
    152     -15.3594      2.00000
    153     -15.3456      2.00000
    154     -15.3344      2.00000
    155     -15.3175      2.00000
    156     -15.2964      2.00000
    157     -15.2829      2.00000
    158     -15.2519      2.00000
    159     -15.2430      2.00000
    160     -15.2176      2.00000
    161     -15.2047      2.00000
    162     -15.1946      2.00000
    163     -15.1878      2.00000
    164     -15.1861      2.00000
    165     -15.1763      2.00000
    166     -15.1594      2.00000
    167     -15.1516      2.00000
    168     -15.1405      2.00000
    169     -15.1154      2.00000
    170     -15.1033      2.00000
    171     -15.0917      2.00000
    172     -15.0755      2.00000
    173     -15.0576      2.00000
    174     -15.0491      2.00000
    175     -15.0363      2.00000
    176     -15.0103      2.00000
    177     -15.0004      2.00000
    178     -14.9894      2.00000
    179     -14.9756      2.00000
    180     -14.9557      2.00000
    181     -14.9379      2.00000
    182     -14.9237      2.00000
    183     -14.9128      2.00000
    184     -14.9004      2.00000
    185     -14.8952      2.00000
    186     -14.8692      2.00000
    187     -14.8582      2.00000
    188     -14.8448      2.00000
    189     -14.8351      2.00000
    190     -14.7949      2.00000
    191     -14.7744      2.00000
    192     -14.7671      2.00000
    193     -14.7410      2.00000
    194     -14.7200      2.00000
    195     -14.6183      2.00000
    196     -14.5870      2.00000
    197     -14.5239      2.00000
    198     -14.4615      2.00000
    199      -7.2628      2.00000
    200      -5.3859      2.00000
    201      -5.2836      2.00000
    202      -5.2476      2.00000
    203      -5.1099      2.00000
    204      -5.0595      2.00000
    205      -5.0124      2.00000
    206      -4.9744      2.00000
    207      -4.9498      2.00000
    208      -4.9368      2.00000
    209      -4.8886      2.00000
    210      -4.8034      2.00000
    211      -4.7952      2.00000
    212      -4.7500      2.00000
    213      -4.7008      2.00000
    214      -4.6790      2.00000
    215      -4.6651      2.00000
    216      -4.6112      2.00000
    217      -4.5414      2.00000
    218      -3.6916      2.00000
    219      -3.4961      2.00000
    220      -3.3760      2.00000
    221      -3.2655      2.00000
    222      -3.2368      2.00000
    223      -3.1343      2.00000
    224      -3.1205      2.00000
    225      -3.0962      2.00000
    226      -3.0588      2.00000
    227      -3.0508      2.00000
    228      -3.0102      2.00000
    229      -2.9907      2.00000
    230      -2.9690      2.00000
    231      -2.9680      2.00000
    232      -2.9605      2.00000
    233      -2.9105      2.00000
    234      -2.8923      2.00000
    235      -2.8784      2.00000
    236      -2.8029      2.00000
    237      -2.7920      2.00000
    238      -2.7840      2.00000
    239      -2.7470      2.00000
    240      -2.7415      2.00000
    241      -2.7295      2.00000
    242      -2.7184      2.00000
    243      -2.7117      2.00000
    244      -2.7010      2.00000
    245      -2.6892      2.00000
    246      -2.6797      2.00000
    247      -2.6605      2.00000
    248      -2.6439      2.00000
    249      -2.6213      2.00000
    250      -2.6107      2.00000
    251      -2.5945      2.00000
    252      -2.5612      2.00000
    253      -2.5506      2.00000
    254      -2.5414      2.00000
    255      -2.5177      2.00000
    256      -2.4971      2.00000
    257      -2.4807      2.00000
    258      -2.4582      2.00000
    259      -2.4445      2.00000
    260      -2.3970      2.00000
    261      -2.3916      2.00000
    262      -2.3779      2.00000
    263      -2.3397      2.00000
    264      -2.3337      2.00000
    265      -2.2951      2.00000
    266      -2.2725      2.00000
    267      -2.2279      2.00000
    268      -2.2193      2.00000
    269      -2.1883      2.00000
    270      -2.1803      2.00000
    271      -2.1483      2.00000
    272      -2.1280      2.00000
    273      -2.0996      2.00000
    274      -2.0847      2.00000
    275      -2.0600      2.00000
    276      -1.9776      2.00000
    277      -1.8253      2.00000
    278      -1.6575      2.00000
    279      -1.1987      2.00000
    280      -1.1497      2.00000
    281      -1.0774      2.00000
    282      -1.0545      2.00000
    283      -0.9875      2.00000
    284      -0.9442      2.00000
    285      -0.9348      2.00000
    286      -0.8900      2.00000
    287      -0.8493      2.00000
    288      -0.8163      2.00000
    289      -0.7967      2.00000
    290      -0.7756      2.00000
    291      -0.7431      2.00000
    292      -0.7295      2.00000
    293      -0.7172      2.00000
    294      -0.7035      2.00000
    295      -0.6820      2.00000
    296      -0.6598      2.00000
    297      -0.6459      2.00000
    298      -0.6382      2.00000
    299      -0.6256      2.00000
    300      -0.6136      2.00000
    301      -0.5847      2.00000
    302      -0.5603      2.00000
    303      -0.5374      2.00000
    304      -0.5351      2.00000
    305      -0.5324      2.00000
    306      -0.4846      2.00000
    307      -0.4724      2.00000
    308      -0.4605      2.00000
    309      -0.4431      2.00000
    310      -0.4303      2.00000
    311      -0.3963      2.00000
    312      -0.3900      2.00000
    313      -0.3667      2.00000
    314      -0.3545      2.00000
    315      -0.3396      2.00000
    316      -0.3193      2.00000
    317      -0.3123      2.00000
    318      -0.2991      2.00000
    319      -0.2878      2.00000
    320      -0.2679      2.00000
    321      -0.2638      2.00000
    322      -0.2330      2.00000
    323      -0.2295      2.00000
    324      -0.2230      2.00000
    325      -0.2073      2.00000
    326      -0.2007      2.00000
    327      -0.1718      2.00000
    328      -0.1552      2.00000
    329      -0.1389      2.00000
    330      -0.1279      2.00000
    331      -0.1132      2.00000
    332      -0.0964      2.00000
    333      -0.0670      2.00000
    334      -0.0544      2.00000
    335      -0.0263      2.00000
    336      -0.0084      2.00000
    337      -0.0027      2.00000
    338       0.0130      2.00000
    339       0.0346      2.00000
    340       0.0536      2.00000
    341       0.0625      2.00000
    342       0.0777      2.00000
    343       0.0973      2.00000
    344       0.1359      2.00000
    345       0.1676      2.00000
    346       0.1733      2.00000
    347       0.1897      2.00000
    348       0.2142      2.00000
    349       0.2277      2.00000
    350       0.2528      2.00000
    351       0.2533      2.00000
    352       0.2825      2.00000
    353       0.3036      2.00000
    354       0.3303      2.00000
    355       0.3409      2.00000
    356       0.3815      2.00000
    357       0.4064      2.00000
    358       0.4227      2.00000
    359       0.4498      2.00000
    360       0.4779      2.00000
    361       0.4860      2.00000
    362       0.5174      2.00000
    363       0.5517      2.00000
    364       0.5656      2.00000
    365       0.6397      2.00000
    366       0.6755      2.00000
    367       0.6936      2.00000
    368       0.7201      2.00000
    369       0.7411      2.00000
    370       0.8045      2.00000
    371       0.8840      2.00000
    372       0.9232      2.00000
    373       0.9560      2.00000
    374       0.9906      2.00000
    375       1.0194      2.00000
    376       1.0547      2.00000
    377       1.0673      2.00000
    378       1.0852      2.00000
    379       1.0955      2.00000
    380       1.1117      2.00000
    381       1.1210      2.00000
    382       1.1525      2.00000
    383       1.1756      2.00000
    384       1.2019      2.00000
    385       1.2075      2.00000
    386       1.2190      2.00000
    387       1.2315      2.00000
    388       1.2458      2.00000
    389       1.2552      2.00000
    390       1.2661      2.00000
    391       1.2808      2.00000
    392       1.2969      2.00000
    393       1.3190      2.00000
    394       1.3314      2.00000
    395       1.3481      2.00000
    396       1.3559      2.00000
    397       1.3772      2.00000
    398       1.3900      2.00000
    399       1.4030      2.00000
    400       1.4175      2.00000
    401       1.4387      2.00000
    402       1.4447      2.00000
    403       1.4473      2.00000
    404       1.4664      2.00000
    405       1.4794      2.00000
    406       1.4944      2.00000
    407       1.5031      2.00000
    408       1.5100      2.00000
    409       1.5192      2.00000
    410       1.5358      2.00000
    411       1.5548      2.00000
    412       1.5740      2.00000
    413       1.5993      2.00000
    414       1.6051      2.00000
    415       1.6173      2.00000
    416       1.6216      2.00000
    417       1.6443      2.00000
    418       1.6697      2.00000
    419       1.6862      2.00000
    420       1.7100      2.00000
    421       1.7215      2.00000
    422       1.7335      2.00000
    423       1.7545      2.00000
    424       1.7804      2.00000
    425       1.7981      2.00000
    426       1.8084      2.00000
    427       1.8306      2.00000
    428       1.8775      2.00000
    429       1.9278      2.00000
    430       1.9595      2.00000
    431       1.9926      2.00000
    432       2.0368      2.00000
    433       7.1243      0.00000
    434       7.8496      0.00000
    435       7.9709      0.00000
    436       8.0682      0.00000
    437       8.1081      0.00000
    438       8.1804      0.00000
    439       8.2485      0.00000
    440       8.2957      0.00000
    441       8.3960      0.00000
    442       8.4497      0.00000
    443       8.4727      0.00000
    444       8.4860      0.00000
    445       8.5295      0.00000
    446       8.5771      0.00000
    447       8.6204      0.00000
    448       8.6242      0.00000
    449       8.6585      0.00000
    450       8.6893      0.00000
    451       8.7262      0.00000
    452       8.7524      0.00000
    453       8.7676      0.00000
    454       8.7841      0.00000
    455       8.8124      0.00000
    456       8.8328      0.00000
    457       8.8714      0.00000
    458       8.8847      0.00000
    459       8.9103      0.00000
    460       8.9263      0.00000
    461       8.9415      0.00000
    462       8.9541      0.00000
    463       8.9961      0.00000
    464       9.0083      0.00000
    465       9.0279      0.00000
    466       9.0298      0.00000
    467       9.0615      0.00000
    468       9.0965      0.00000
    469       9.1102      0.00000
    470       9.1367      0.00000
    471       9.1484      0.00000
    472       9.1592      0.00000
    473       9.1685      0.00000
    474       9.1905      0.00000
    475       9.1981      0.00000
    476       9.2177      0.00000
    477       9.2256      0.00000
    478       9.2366      0.00000
    479       9.2663      0.00000
    480       9.2798      0.00000
    481       9.2933      0.00000
    482       9.3011      0.00000
    483       9.3204      0.00000
    484       9.3423      0.00000
    485       9.3522      0.00000
    486       9.3604      0.00000
    487       9.3693      0.00000
    488       9.3814      0.00000
    489       9.4070      0.00000
    490       9.4220      0.00000
    491       9.4298      0.00000
    492       9.4448      0.00000
    493       9.4575      0.00000
    494       9.4802      0.00000
    495       9.4997      0.00000
    496       9.5167      0.00000
    497       9.5229      0.00000
    498       9.5362      0.00000
    499       9.5430      0.00000
    500       9.5554      0.00000
    501       9.5726      0.00000
    502       9.5821      0.00000
    503       9.5988      0.00000
    504       9.6037      0.00000
    505       9.6175      0.00000
    506       9.6303      0.00000
    507       9.6490      0.00000
    508       9.6660      0.00000
    509       9.6691      0.00000
    510       9.6848      0.00000
    511       9.6948      0.00000
    512       9.7160      0.00000
    513       9.7308      0.00000
    514       9.7385      0.00000
    515       9.7462      0.00000
    516       9.7695      0.00000
    517       9.8132      0.00000
    518       9.8184      0.00000
    519       9.8291      0.00000
    520       9.8454      0.00000
    521       9.8600      0.00000
    522       9.8748      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2642      2.00000
      2     -36.2519      2.00000
      3     -36.2162      2.00000
      4     -36.1986      2.00000
      5     -36.1443      2.00000
      6     -36.1156      2.00000
      7     -36.0993      2.00000
      8     -36.0603      2.00000
      9     -35.9880      2.00000
     10     -35.9263      2.00000
     11     -35.8400      2.00000
     12     -35.8302      2.00000
     13     -35.8238      2.00000
     14     -35.8105      2.00000
     15     -35.7690      2.00000
     16     -35.7344      2.00000
     17     -35.7013      2.00000
     18     -35.7006      2.00000
     19     -35.6931      2.00000
     20     -35.6859      2.00000
     21     -35.6546      2.00000
     22     -35.5732      2.00000
     23     -35.5682      2.00000
     24     -35.5552      2.00000
     25     -35.5115      2.00000
     26     -35.5068      2.00000
     27     -35.4992      2.00000
     28     -35.4508      2.00000
     29     -35.4457      2.00000
     30     -35.4377      2.00000
     31     -19.3493      2.00000
     32     -18.6482      2.00000
     33     -18.5492      2.00000
     34     -18.4556      2.00000
     35     -18.3957      2.00000
     36     -18.3396      2.00000
     37     -18.3031      2.00000
     38     -18.2688      2.00000
     39     -18.2179      2.00000
     40     -18.2024      2.00000
     41     -18.1351      2.00000
     42     -18.0939      2.00000
     43     -18.0405      2.00000
     44     -18.0335      2.00000
     45     -18.0157      2.00000
     46     -18.0070      2.00000
     47     -17.9809      2.00000
     48     -17.9182      2.00000
     49     -17.8544      2.00000
     50     -17.6386      2.00000
     51     -17.5939      2.00000
     52     -17.4866      2.00000
     53     -17.4719      2.00000
     54     -17.4592      2.00000
     55     -17.4471      2.00000
     56     -17.4320      2.00000
     57     -17.3844      2.00000
     58     -17.3725      2.00000
     59     -17.3415      2.00000
     60     -17.3349      2.00000
     61     -17.3167      2.00000
     62     -17.2911      2.00000
     63     -17.2765      2.00000
     64     -17.2482      2.00000
     65     -17.2340      2.00000
     66     -17.2254      2.00000
     67     -17.2113      2.00000
     68     -17.1907      2.00000
     69     -17.1877      2.00000
     70     -17.1665      2.00000
     71     -17.1636      2.00000
     72     -17.1539      2.00000
     73     -17.1379      2.00000
     74     -17.1224      2.00000
     75     -17.1031      2.00000
     76     -17.0869      2.00000
     77     -17.0783      2.00000
     78     -17.0646      2.00000
     79     -17.0615      2.00000
     80     -17.0427      2.00000
     81     -17.0368      2.00000
     82     -17.0243      2.00000
     83     -17.0205      2.00000
     84     -16.9983      2.00000
     85     -16.9844      2.00000
     86     -16.9815      2.00000
     87     -16.9761      2.00000
     88     -16.9686      2.00000
     89     -16.9545      2.00000
     90     -16.9458      2.00000
     91     -16.9384      2.00000
     92     -16.9249      2.00000
     93     -16.9199      2.00000
     94     -16.9170      2.00000
     95     -16.8855      2.00000
     96     -16.8812      2.00000
     97     -16.8691      2.00000
     98     -16.8597      2.00000
     99     -16.8473      2.00000
    100     -16.8402      2.00000
    101     -16.8360      2.00000
    102     -16.8214      2.00000
    103     -16.8097      2.00000
    104     -16.7992      2.00000
    105     -16.7859      2.00000
    106     -16.7821      2.00000
    107     -16.7746      2.00000
    108     -16.7693      2.00000
    109     -16.7561      2.00000
    110     -16.7511      2.00000
    111     -16.7409      2.00000
    112     -16.7362      2.00000
    113     -16.7199      2.00000
    114     -16.7108      2.00000
    115     -16.7066      2.00000
    116     -16.6998      2.00000
    117     -16.6853      2.00000
    118     -16.6744      2.00000
    119     -16.6673      2.00000
    120     -16.6423      2.00000
    121     -16.6306      2.00000
    122     -16.6253      2.00000
    123     -16.6078      2.00000
    124     -16.5983      2.00000
    125     -16.5919      2.00000
    126     -16.5844      2.00000
    127     -16.5776      2.00000
    128     -16.5639      2.00000
    129     -16.5525      2.00000
    130     -16.5497      2.00000
    131     -16.5363      2.00000
    132     -16.5028      2.00000
    133     -16.4787      2.00000
    134     -16.4542      2.00000
    135     -16.4396      2.00000
    136     -16.4105      2.00000
    137     -16.4014      2.00000
    138     -16.3744      2.00000
    139     -16.3485      2.00000
    140     -15.7331      2.00000
    141     -15.6693      2.00000
    142     -15.6329      2.00000
    143     -15.5825      2.00000
    144     -15.5329      2.00000
    145     -15.4895      2.00000
    146     -15.4838      2.00000
    147     -15.4524      2.00000
    148     -15.4461      2.00000
    149     -15.4031      2.00000
    150     -15.3911      2.00000
    151     -15.3748      2.00000
    152     -15.3420      2.00000
    153     -15.3379      2.00000
    154     -15.3216      2.00000
    155     -15.3163      2.00000
    156     -15.3085      2.00000
    157     -15.2851      2.00000
    158     -15.2501      2.00000
    159     -15.2391      2.00000
    160     -15.2189      2.00000
    161     -15.2143      2.00000
    162     -15.2023      2.00000
    163     -15.1922      2.00000
    164     -15.1779      2.00000
    165     -15.1750      2.00000
    166     -15.1644      2.00000
    167     -15.1531      2.00000
    168     -15.1364      2.00000
    169     -15.1100      2.00000
    170     -15.0979      2.00000
    171     -15.0912      2.00000
    172     -15.0799      2.00000
    173     -15.0539      2.00000
    174     -15.0502      2.00000
    175     -15.0439      2.00000
    176     -15.0106      2.00000
    177     -15.0029      2.00000
    178     -14.9898      2.00000
    179     -14.9771      2.00000
    180     -14.9553      2.00000
    181     -14.9369      2.00000
    182     -14.9228      2.00000
    183     -14.9119      2.00000
    184     -14.8963      2.00000
    185     -14.8913      2.00000
    186     -14.8734      2.00000
    187     -14.8577      2.00000
    188     -14.8452      2.00000
    189     -14.8314      2.00000
    190     -14.7995      2.00000
    191     -14.7757      2.00000
    192     -14.7647      2.00000
    193     -14.7415      2.00000
    194     -14.7207      2.00000
    195     -14.6215      2.00000
    196     -14.5891      2.00000
    197     -14.5238      2.00000
    198     -14.4618      2.00000
    199      -7.2628      2.00000
    200      -5.3966      2.00000
    201      -5.3036      2.00000
    202      -5.2049      2.00000
    203      -5.1083      2.00000
    204      -5.0629      2.00000
    205      -4.9972      2.00000
    206      -4.9852      2.00000
    207      -4.9601      2.00000
    208      -4.9336      2.00000
    209      -4.8868      2.00000
    210      -4.8033      2.00000
    211      -4.7910      2.00000
    212      -4.7564      2.00000
    213      -4.7056      2.00000
    214      -4.6811      2.00000
    215      -4.6618      2.00000
    216      -4.6068      2.00000
    217      -4.5414      2.00000
    218      -3.6726      2.00000
    219      -3.5006      2.00000
    220      -3.3721      2.00000
    221      -3.2554      2.00000
    222      -3.2255      2.00000
    223      -3.1322      2.00000
    224      -3.1194      2.00000
    225      -3.0819      2.00000
    226      -3.0626      2.00000
    227      -3.0405      2.00000
    228      -3.0099      2.00000
    229      -2.9823      2.00000
    230      -2.9666      2.00000
    231      -2.9614      2.00000
    232      -2.9426      2.00000
    233      -2.9324      2.00000
    234      -2.8922      2.00000
    235      -2.8641      2.00000
    236      -2.8456      2.00000
    237      -2.8010      2.00000
    238      -2.7868      2.00000
    239      -2.7629      2.00000
    240      -2.7443      2.00000
    241      -2.7353      2.00000
    242      -2.7314      2.00000
    243      -2.7177      2.00000
    244      -2.7161      2.00000
    245      -2.6822      2.00000
    246      -2.6676      2.00000
    247      -2.6549      2.00000
    248      -2.6308      2.00000
    249      -2.6269      2.00000
    250      -2.6053      2.00000
    251      -2.5937      2.00000
    252      -2.5660      2.00000
    253      -2.5496      2.00000
    254      -2.5490      2.00000
    255      -2.5178      2.00000
    256      -2.4999      2.00000
    257      -2.4798      2.00000
    258      -2.4445      2.00000
    259      -2.4286      2.00000
    260      -2.4056      2.00000
    261      -2.3933      2.00000
    262      -2.3837      2.00000
    263      -2.3483      2.00000
    264      -2.3323      2.00000
    265      -2.2906      2.00000
    266      -2.2726      2.00000
    267      -2.2457      2.00000
    268      -2.2270      2.00000
    269      -2.2074      2.00000
    270      -2.1774      2.00000
    271      -2.1470      2.00000
    272      -2.1416      2.00000
    273      -2.1160      2.00000
    274      -2.0908      2.00000
    275      -2.0448      2.00000
    276      -1.9802      2.00000
    277      -1.8428      2.00000
    278      -1.6589      2.00000
    279      -1.2143      2.00000
    280      -1.1310      2.00000
    281      -1.0478      2.00000
    282      -1.0459      2.00000
    283      -0.9922      2.00000
    284      -0.9591      2.00000
    285      -0.9429      2.00000
    286      -0.8699      2.00000
    287      -0.8460      2.00000
    288      -0.8079      2.00000
    289      -0.7904      2.00000
    290      -0.7773      2.00000
    291      -0.7590      2.00000
    292      -0.7297      2.00000
    293      -0.7136      2.00000
    294      -0.7030      2.00000
    295      -0.6980      2.00000
    296      -0.6765      2.00000
    297      -0.6624      2.00000
    298      -0.6257      2.00000
    299      -0.6202      2.00000
    300      -0.6172      2.00000
    301      -0.6032      2.00000
    302      -0.5624      2.00000
    303      -0.5468      2.00000
    304      -0.5335      2.00000
    305      -0.5190      2.00000
    306      -0.4918      2.00000
    307      -0.4592      2.00000
    308      -0.4464      2.00000
    309      -0.4365      2.00000
    310      -0.4238      2.00000
    311      -0.3861      2.00000
    312      -0.3762      2.00000
    313      -0.3631      2.00000
    314      -0.3476      2.00000
    315      -0.3414      2.00000
    316      -0.3134      2.00000
    317      -0.3063      2.00000
    318      -0.3006      2.00000
    319      -0.2867      2.00000
    320      -0.2780      2.00000
    321      -0.2669      2.00000
    322      -0.2354      2.00000
    323      -0.2265      2.00000
    324      -0.2129      2.00000
    325      -0.2050      2.00000
    326      -0.1912      2.00000
    327      -0.1782      2.00000
    328      -0.1558      2.00000
    329      -0.1378      2.00000
    330      -0.1296      2.00000
    331      -0.1146      2.00000
    332      -0.1085      2.00000
    333      -0.0882      2.00000
    334      -0.0612      2.00000
    335      -0.0359      2.00000
    336      -0.0053      2.00000
    337       0.0045      2.00000
    338       0.0176      2.00000
    339       0.0516      2.00000
    340       0.0590      2.00000
    341       0.0682      2.00000
    342       0.0874      2.00000
    343       0.1022      2.00000
    344       0.1308      2.00000
    345       0.1540      2.00000
    346       0.1809      2.00000
    347       0.2102      2.00000
    348       0.2171      2.00000
    349       0.2177      2.00000
    350       0.2463      2.00000
    351       0.2574      2.00000
    352       0.2832      2.00000
    353       0.3007      2.00000
    354       0.3364      2.00000
    355       0.3434      2.00000
    356       0.3812      2.00000
    357       0.4103      2.00000
    358       0.4151      2.00000
    359       0.4465      2.00000
    360       0.4756      2.00000
    361       0.4941      2.00000
    362       0.5253      2.00000
    363       0.5468      2.00000
    364       0.5622      2.00000
    365       0.6417      2.00000
    366       0.6732      2.00000
    367       0.6974      2.00000
    368       0.7182      2.00000
    369       0.7198      2.00000
    370       0.8669      2.00000
    371       0.8858      2.00000
    372       0.9164      2.00000
    373       0.9564      2.00000
    374       1.0002      2.00000
    375       1.0211      2.00000
    376       1.0272      2.00000
    377       1.0680      2.00000
    378       1.0722      2.00000
    379       1.0820      2.00000
    380       1.1165      2.00000
    381       1.1314      2.00000
    382       1.1613      2.00000
    383       1.1775      2.00000
    384       1.2037      2.00000
    385       1.2080      2.00000
    386       1.2152      2.00000
    387       1.2291      2.00000
    388       1.2396      2.00000
    389       1.2561      2.00000
    390       1.2679      2.00000
    391       1.2814      2.00000
    392       1.3013      2.00000
    393       1.3141      2.00000
    394       1.3300      2.00000
    395       1.3545      2.00000
    396       1.3673      2.00000
    397       1.3818      2.00000
    398       1.3972      2.00000
    399       1.4038      2.00000
    400       1.4094      2.00000
    401       1.4178      2.00000
    402       1.4365      2.00000
    403       1.4395      2.00000
    404       1.4568      2.00000
    405       1.4752      2.00000
    406       1.4843      2.00000
    407       1.4940      2.00000
    408       1.5134      2.00000
    409       1.5238      2.00000
    410       1.5514      2.00000
    411       1.5638      2.00000
    412       1.5682      2.00000
    413       1.5978      2.00000
    414       1.6041      2.00000
    415       1.6139      2.00000
    416       1.6165      2.00000
    417       1.6537      2.00000
    418       1.6646      2.00000
    419       1.6884      2.00000
    420       1.7088      2.00000
    421       1.7168      2.00000
    422       1.7327      2.00000
    423       1.7603      2.00000
    424       1.7767      2.00000
    425       1.7985      2.00000
    426       1.8081      2.00000
    427       1.8321      2.00000
    428       1.8783      2.00000
    429       1.9287      2.00000
    430       1.9623      2.00000
    431       1.9912      2.00000
    432       2.0363      2.00000
    433       7.0762      0.00000
    434       7.8993      0.00000
    435       7.9575      0.00000
    436       8.0532      0.00000
    437       8.0990      0.00000
    438       8.1563      0.00000
    439       8.2677      0.00000
    440       8.3291      0.00000
    441       8.3967      0.00000
    442       8.4750      0.00000
    443       8.4933      0.00000
    444       8.5099      0.00000
    445       8.5463      0.00000
    446       8.5660      0.00000
    447       8.5920      0.00000
    448       8.6198      0.00000
    449       8.6474      0.00000
    450       8.6651      0.00000
    451       8.6798      0.00000
    452       8.7282      0.00000
    453       8.7518      0.00000
    454       8.7976      0.00000
    455       8.8251      0.00000
    456       8.8342      0.00000
    457       8.8626      0.00000
    458       8.8781      0.00000
    459       8.9020      0.00000
    460       8.9326      0.00000
    461       8.9574      0.00000
    462       8.9781      0.00000
    463       9.0027      0.00000
    464       9.0057      0.00000
    465       9.0198      0.00000
    466       9.0446      0.00000
    467       9.0667      0.00000
    468       9.0999      0.00000
    469       9.1096      0.00000
    470       9.1200      0.00000
    471       9.1444      0.00000
    472       9.1611      0.00000
    473       9.1719      0.00000
    474       9.1990      0.00000
    475       9.2090      0.00000
    476       9.2238      0.00000
    477       9.2286      0.00000
    478       9.2415      0.00000
    479       9.2528      0.00000
    480       9.2706      0.00000
    481       9.2823      0.00000
    482       9.2934      0.00000
    483       9.3261      0.00000
    484       9.3300      0.00000
    485       9.3490      0.00000
    486       9.3616      0.00000
    487       9.3663      0.00000
    488       9.3850      0.00000
    489       9.3989      0.00000
    490       9.4204      0.00000
    491       9.4260      0.00000
    492       9.4366      0.00000
    493       9.4696      0.00000
    494       9.4762      0.00000
    495       9.4950      0.00000
    496       9.5083      0.00000
    497       9.5237      0.00000
    498       9.5446      0.00000
    499       9.5511      0.00000
    500       9.5630      0.00000
    501       9.5777      0.00000
    502       9.5822      0.00000
    503       9.5989      0.00000
    504       9.6125      0.00000
    505       9.6171      0.00000
    506       9.6319      0.00000
    507       9.6531      0.00000
    508       9.6650      0.00000
    509       9.6864      0.00000
    510       9.7011      0.00000
    511       9.7102      0.00000
    512       9.7198      0.00000
    513       9.7234      0.00000
    514       9.7531      0.00000
    515       9.7615      0.00000
    516       9.7806      0.00000
    517       9.7959      0.00000
    518       9.8191      0.00000
    519       9.8336      0.00000
    520       9.8499      0.00000
    521       9.8569      0.00000
    522       9.8697      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.037  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16918.99049-16797.18707-15838.19655    43.61276   -13.82563   -45.28339
  Hartree  5574.63627  5624.79216  6103.27949    17.66528     3.02497   -19.74379
  E(xc)   -4053.66589 -4053.12574 -4048.83205     0.18575    -0.21221    -0.09753
  Local   -1932.02108 -2082.58418 -3469.81884   -50.51509    -0.45930    58.74430
  n-local -2183.61167 -2182.76381 -2199.60392     1.46237     0.83733    -0.46919
  augment  1164.23537  1162.74258  1165.69102    -0.90271     0.61533     0.49399
  Kinetic 15136.89880 15112.61782 15073.46625   -15.84517     9.34410     5.94649
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.61521   -51.60476   -50.11111    -4.33681    -0.67540    -0.40911
  in kB     -47.53951   -50.46291   -49.00231    -4.24085    -0.66046    -0.40005
  external pressure =      -49.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.389E+01 0.969E+02   -.113E+03 0.564E+01 -.124E+03   0.178E+02 -.953E+01 0.266E+02   -.313E-03 0.609E-03 0.278E-02
   0.102E+03 -.121E+01 0.107E+03   -.123E+03 0.862E+01 -.134E+03   0.204E+02 -.742E+01 0.264E+02   0.238E-03 -.136E-03 -.389E-03
   0.106E+03 0.203E+01 0.903E+02   -.123E+03 0.789E+01 -.116E+03   0.177E+02 -.991E+01 0.255E+02   0.912E-03 -.584E-03 -.171E-02
   -.898E+02 0.970E+00 -.973E+02   0.106E+03 -.123E+02 0.124E+03   -.162E+02 0.114E+02 -.266E+02   0.507E-03 0.183E-04 -.206E-03
   -.107E+03 -.431E+01 -.104E+03   0.126E+03 -.489E+01 0.131E+03   -.188E+02 0.919E+01 -.275E+02   0.137E-02 -.559E-04 -.375E-02
   -.887E+02 -.201E+01 -.104E+03   0.105E+03 -.857E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.224E-03 0.718E-03 0.233E-02
   -.501E+02 0.791E+02 0.969E+02   0.509E+02 -.990E+02 -.123E+03   -.886E+00 0.199E+02 0.266E+02   -.363E-03 -.529E-03 0.293E-02
   -.595E+02 0.834E+02 0.106E+03   0.636E+02 -.104E+03 -.133E+03   -.417E+01 0.209E+02 0.268E+02   0.205E-04 0.513E-03 0.777E-04
   -.567E+02 0.898E+02 0.861E+02   0.572E+02 -.110E+03 -.111E+03   -.583E+00 0.204E+02 0.250E+02   -.451E-03 0.616E-03 -.232E-02
   0.445E+02 -.734E+02 -.913E+02   -.429E+02 0.929E+02 0.118E+03   -.162E+01 -.195E+02 -.264E+02   -.827E-03 0.437E-03 -.183E-03
   0.658E+02 -.849E+02 -.103E+03   -.682E+02 0.106E+03 0.131E+03   0.236E+01 -.206E+02 -.274E+02   -.309E-03 0.610E-03 -.400E-02
   0.451E+02 -.756E+02 -.104E+03   -.444E+02 0.954E+02 0.132E+03   -.700E+00 -.197E+02 -.274E+02   -.679E-03 -.598E-03 0.221E-02
   -.420E+02 -.821E+02 0.974E+02   0.588E+02 0.922E+02 -.124E+03   -.168E+02 -.100E+02 0.269E+02   0.617E-03 -.108E-03 0.281E-02
   -.430E+02 -.852E+02 0.104E+03   0.605E+02 0.954E+02 -.131E+03   -.175E+02 -.103E+02 0.273E+02   -.305E-03 -.142E-02 -.923E-03
   -.463E+02 -.894E+02 0.966E+02   0.635E+02 0.993E+02 -.122E+03   -.171E+02 -.994E+01 0.259E+02   -.883E-03 -.101E-02 -.234E-02
   0.391E+02 0.740E+02 -.106E+03   -.561E+02 -.814E+02 0.133E+03   0.170E+02 0.741E+01 -.275E+02   -.160E-03 -.977E-03 -.617E-04
   0.484E+02 0.844E+02 -.962E+02   -.658E+02 -.940E+02 0.124E+03   0.174E+02 0.952E+01 -.275E+02   -.607E-03 -.201E-02 -.292E-02
   0.413E+02 0.769E+02 -.106E+03   -.587E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   0.977E-03 -.108E-05 0.244E-02
   -.915E+02 -.573E+01 0.988E+02   0.109E+03 -.324E+01 -.126E+03   -.175E+02 0.897E+01 0.272E+02   -.585E-04 -.481E-03 0.721E-03
   -.940E+02 -.545E+01 0.106E+03   0.110E+03 -.482E+01 -.134E+03   -.159E+02 0.103E+02 0.287E+02   0.104E-02 0.130E-02 0.354E-03
   -.930E+02 -.246E+01 0.980E+02   0.110E+03 -.713E+01 -.124E+03   -.171E+02 0.960E+01 0.263E+02   0.329E-03 -.309E-03 0.642E-03
   0.850E+02 -.702E+00 -.105E+03   -.101E+03 0.114E+02 0.132E+03   0.161E+02 -.107E+02 -.273E+02   0.448E-03 -.435E-03 0.936E-03
   0.886E+02 -.875E+01 -.865E+02   -.103E+03 0.201E+02 0.114E+03   0.147E+02 -.114E+02 -.272E+02   0.839E-03 0.187E-03 -.108E-02
   0.851E+02 0.388E+01 -.106E+03   -.101E+03 0.639E+01 0.135E+03   0.164E+02 -.103E+02 -.281E+02   0.191E-04 -.429E-03 -.720E-03
   0.532E+02 -.791E+02 0.984E+02   -.537E+02 0.992E+02 -.126E+03   0.540E+00 -.202E+02 0.271E+02   0.245E-03 0.272E-03 0.710E-03
   0.583E+02 -.753E+02 0.104E+03   -.574E+02 0.945E+02 -.133E+03   -.984E+00 -.192E+02 0.283E+02   -.130E-02 0.506E-03 -.951E-03
   0.505E+02 -.794E+02 0.983E+02   -.506E+02 0.990E+02 -.125E+03   0.844E-01 -.196E+02 0.265E+02   -.542E-04 0.602E-03 0.621E-03
   -.437E+02 0.750E+02 -.104E+03   0.423E+02 -.943E+02 0.132E+03   0.140E+01 0.193E+02 -.272E+02   0.415E-04 0.341E-03 0.115E-02
   -.427E+02 0.810E+02 -.814E+02   0.397E+02 -.100E+03 0.107E+03   0.299E+01 0.190E+02 -.261E+02   -.107E-02 -.173E-03 -.654E-03
   -.462E+02 0.751E+02 -.106E+03   0.453E+02 -.948E+02 0.134E+03   0.950E+00 0.197E+02 -.283E+02   0.289E-04 0.236E-03 -.505E-03
   0.410E+02 0.849E+02 0.985E+02   -.577E+02 -.969E+02 -.125E+03   0.166E+02 0.120E+02 0.268E+02   -.597E-03 -.194E-03 0.556E-03
   0.476E+02 0.802E+02 0.104E+03   -.646E+02 -.910E+02 -.130E+03   0.170E+02 0.106E+02 0.262E+02   -.357E-03 -.567E-02 -.231E-03
   0.451E+02 0.823E+02 0.951E+02   -.622E+02 -.924E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   -.123E-03 -.383E-03 0.894E-03
   -.441E+02 -.753E+02 -.104E+03   0.618E+02 0.843E+02 0.131E+03   -.176E+02 -.899E+01 -.270E+02   -.660E-03 -.522E-04 0.107E-02
   -.508E+02 -.630E+02 -.922E+02   0.680E+02 0.711E+02 0.118E+03   -.173E+02 -.813E+01 -.255E+02   0.352E-03 -.203E-02 -.122E-02
   -.424E+02 -.795E+02 -.104E+03   0.600E+02 0.891E+02 0.132E+03   -.176E+02 -.957E+01 -.280E+02   -.185E-03 0.622E-03 -.545E-03
   -.654E+02 -.237E+02 -.481E+01   0.911E+02 0.428E+02 0.512E+01   -.257E+02 -.191E+02 -.310E+00   -.180E-03 -.473E-04 0.329E-02
   -.721E+02 -.244E+02 0.309E+01   0.979E+02 0.441E+02 -.228E+01   -.258E+02 -.197E+02 -.790E+00   0.179E-03 0.115E-03 -.372E-03
   -.641E+02 -.239E+02 -.488E+01   0.900E+02 0.427E+02 0.546E+01   -.259E+02 -.189E+02 -.578E+00   0.180E-02 0.151E-02 -.197E-02
   0.638E+02 0.248E+02 0.824E+00   -.898E+02 -.437E+02 -.106E+01   0.259E+02 0.189E+02 0.237E+00   0.208E-03 0.521E-03 0.413E-03
   0.723E+02 0.243E+02 0.782E+01   -.969E+02 -.450E+02 -.862E+01   0.246E+02 0.207E+02 0.809E+00   -.207E-04 -.848E-03 -.312E-02
   0.634E+02 0.237E+02 -.152E+01   -.892E+02 -.430E+02 0.156E+01   0.257E+02 0.192E+02 -.447E-01   -.702E-03 -.839E-04 0.275E-02
   0.522E+02 -.413E+02 -.467E+01   -.816E+02 0.541E+02 0.476E+01   0.294E+02 -.128E+02 -.896E-01   0.100E-03 -.559E-04 0.330E-02
   0.554E+02 -.326E+02 0.330E+01   -.851E+02 0.455E+02 -.346E+01   0.297E+02 -.129E+02 0.181E+00   -.126E-03 -.144E-03 -.749E-03
   0.510E+02 -.460E+02 -.299E+01   -.802E+02 0.590E+02 0.362E+01   0.292E+02 -.130E+02 -.641E+00   -.207E-02 0.782E-03 -.233E-02
   -.521E+02 0.480E+02 -.553E+00   0.813E+02 -.607E+02 0.188E+00   -.291E+02 0.127E+02 0.363E+00   -.745E-03 0.503E-04 0.488E-03
   -.557E+02 0.267E+02 0.912E+01   0.864E+02 -.372E+02 -.979E+01   -.307E+02 0.104E+02 0.689E+00   -.159E-02 -.170E-02 -.279E-02
   -.528E+02 0.432E+02 -.184E+01   0.823E+02 -.559E+02 0.178E+01   -.295E+02 0.127E+02 0.658E-01   0.422E-03 -.308E-03 0.278E-02
   0.111E+02 0.661E+02 -.388E+00   -.740E+01 -.980E+02 0.132E+00   -.372E+01 0.318E+02 0.255E+00   0.444E-04 0.652E-04 0.331E-02
   -.317E+01 0.656E+02 0.121E+02   0.808E+01 -.973E+02 -.123E+02   -.486E+01 0.318E+02 0.204E+00   0.152E-02 -.120E-03 -.115E-02
   0.108E+02 0.682E+02 -.255E+01   -.718E+01 -.100E+03 0.277E+01   -.365E+01 0.318E+02 -.224E+00   0.550E-03 -.257E-02 -.223E-02
   -.897E+01 -.697E+02 -.894E+01   0.545E+01 0.102E+03 0.958E+01   0.352E+01 -.320E+02 -.636E+00   0.917E-04 -.653E-03 0.363E-03
   0.841E+00 -.658E+02 0.262E+01   -.689E+01 0.975E+02 -.275E+01   0.607E+01 -.317E+02 0.138E+00   0.786E-03 0.112E-02 -.323E-02
   -.102E+02 -.666E+02 -.416E+01   0.645E+01 0.985E+02 0.451E+01   0.380E+01 -.319E+02 -.353E+00   -.128E-03 0.505E-03 0.285E-02
   -.859E+02 0.127E+02 0.513E+00   0.114E+03 0.212E+01 -.147E+01   -.285E+02 -.148E+02 0.963E+00   -.822E-05 0.216E-03 0.270E-02
   -.839E+02 0.432E+01 0.294E+02   0.112E+03 0.110E+02 -.331E+02   -.281E+02 -.153E+02 0.372E+01   0.932E-04 -.396E-03 -.965E-03
   -.872E+02 0.129E+02 -.665E+00   0.116E+03 0.203E+01 -.315E-01   -.285E+02 -.149E+02 0.707E+00   -.457E-04 -.495E-03 -.181E-02
   0.847E+02 -.152E+02 -.140E+01   -.113E+03 0.470E+00 0.663E+00   0.285E+02 0.148E+02 0.752E+00   0.265E-03 -.188E-03 0.503E-03
   0.645E+02 0.480E+01 -.110E+02   -.904E+02 -.215E+02 0.129E+02   0.260E+02 0.167E+02 -.198E+01   0.942E-03 -.625E-03 -.299E-02
   0.856E+02 -.137E+02 0.328E-01   -.114E+03 -.106E+01 -.463E+00   0.284E+02 0.148E+02 0.437E+00   -.252E-03 0.136E-03 0.225E-02
   0.325E+02 -.802E+02 0.195E+01   -.595E+02 0.975E+02 -.305E+01   0.270E+02 -.172E+02 0.111E+01   -.282E-03 -.127E-03 0.266E-02
   0.382E+02 -.730E+02 0.145E+02   -.656E+02 0.899E+02 -.173E+02   0.274E+02 -.169E+02 0.278E+01   -.366E-04 0.516E-03 -.976E-03
   0.328E+02 -.830E+02 0.203E+01   -.600E+02 0.100E+03 -.304E+01   0.271E+02 -.174E+02 0.104E+01   0.199E-03 0.210E-03 -.140E-02
   -.337E+02 0.843E+02 -.779E+00   0.609E+02 -.102E+03 0.637E-02   -.272E+02 0.175E+02 0.790E+00   0.619E-04 0.316E-03 0.650E-03
   -.472E+02 0.582E+02 -.199E+01   0.750E+02 -.722E+02 0.347E+01   -.278E+02 0.140E+02 -.149E+01   0.712E-03 0.714E-03 -.297E-02
   -.311E+02 0.809E+02 -.291E+01   0.582E+02 -.982E+02 0.280E+01   -.270E+02 0.172E+02 0.110E+00   -.922E-04 -.137E-03 0.232E-02
   0.551E+02 0.678E+02 -.430E+01   -.565E+02 -.999E+02 0.397E+01   0.146E+01 0.321E+02 0.335E+00   0.229E-03 -.234E-04 0.262E-02
   0.645E+02 0.739E+02 0.144E+01   -.669E+02 -.106E+03 -.138E+01   0.237E+01 0.323E+02 -.311E-01   -.590E-03 -.226E-03 0.106E-03
   0.545E+02 0.674E+02 -.235E+01   -.560E+02 -.996E+02 0.235E+01   0.150E+01 0.322E+02 0.337E-01   -.439E-03 0.478E-03 -.126E-02
   -.530E+02 -.666E+02 0.948E+01   0.544E+02 0.985E+02 -.119E+02   -.140E+01 -.319E+02 0.239E+01   -.262E-03 -.938E-04 0.926E-03
   -.413E+02 -.585E+02 0.124E+02   0.409E+02 0.898E+02 -.134E+02   0.383E+00 -.314E+02 0.103E+01   -.102E-02 -.599E-03 -.344E-02
   -.547E+02 -.681E+02 0.186E+01   0.561E+02 0.100E+03 -.267E+01   -.140E+01 -.320E+02 0.815E+00   0.361E-03 0.868E-04 0.224E-02
   -.152E+00 0.268E+00 0.275E+02   0.204E+00 -.200E-02 -.604E+02   -.530E-01 -.266E+00 0.329E+02   -.336E-04 -.219E-04 0.112E-02
   -.242E+02 -.555E+02 0.134E+02   0.347E+02 0.802E+02 -.307E+02   -.105E+02 -.246E+02 0.171E+02   0.316E-02 0.602E-02 -.711E-02
   0.866E+00 0.167E+01 0.410E+02   -.107E+01 -.173E+01 -.738E+02   0.204E+00 0.581E-01 0.329E+02   0.229E-03 0.840E-04 -.257E-02
   0.809E+00 -.915E+00 0.219E+02   -.580E+00 0.197E+01 -.547E+02   -.234E+00 -.107E+01 0.329E+02   -.122E-03 -.173E-03 0.276E-03
   0.168E+02 0.362E+02 -.466E+01   -.343E+02 -.722E+02 -.337E+01   0.176E+02 0.360E+02 0.797E+01   0.202E-02 0.274E-02 -.248E-02
   0.123E-01 0.441E+00 0.310E+02   -.652E-01 -.396E+00 -.638E+02   0.527E-01 -.449E-01 0.329E+02   0.823E-04 -.251E-04 0.105E-02
   0.105E+03 0.449E+02 -.291E+01   -.104E+03 -.457E+02 0.293E+01   -.192E+01 0.825E+00 -.220E-01   0.189E-03 -.339E-03 0.573E-02
   0.103E+03 0.515E+02 0.761E+01   -.101E+03 -.515E+02 -.782E+01   -.243E+01 -.579E-01 0.206E+00   -.175E-03 -.169E-02 -.158E-02
   0.109E+03 0.491E+02 0.120E+02   -.107E+03 -.499E+02 -.112E+02   -.187E+01 0.745E+00 -.714E+00   0.166E-03 -.938E-03 -.368E-02
   -.108E+03 -.477E+02 -.641E+01   0.106E+03 0.484E+02 0.601E+01   0.198E+01 -.784E+00 0.406E+00   -.271E-03 -.123E-03 0.139E-02
   -.110E+03 -.556E+02 0.581E+01   0.108E+03 0.547E+02 -.534E+01   0.270E+01 0.882E+00 -.465E+00   0.193E-04 0.190E-03 -.559E-02
   -.108E+03 -.485E+02 0.801E+01   0.106E+03 0.493E+02 -.752E+01   0.198E+01 -.765E+00 -.495E+00   0.593E-03 0.662E-04 0.469E-02
   -.953E+02 0.700E+02 -.129E+01   0.950E+02 -.679E+02 0.131E+01   0.320E+00 -.213E+01 -.250E-01   0.188E-03 0.165E-03 0.593E-02
   -.906E+02 0.523E+02 0.904E+01   0.905E+02 -.505E+02 -.979E+01   0.126E+00 -.175E+01 0.709E+00   0.390E-03 0.683E-03 -.270E-02
   -.953E+02 0.728E+02 0.132E+02   0.952E+02 -.708E+02 -.125E+02   0.121E+00 -.203E+01 -.684E+00   0.698E-03 -.104E-03 -.398E-02
   0.893E+02 -.754E+02 -.665E+01   -.891E+02 0.733E+02 0.627E+01   -.195E+00 0.213E+01 0.385E+00   0.205E-04 -.981E-04 0.123E-02
   0.129E+03 -.684E+02 0.683E+01   -.125E+03 0.661E+02 -.652E+01   -.345E+01 0.236E+01 -.299E+00   -.887E-03 0.930E-03 -.573E-02
   0.954E+02 -.693E+02 0.607E+01   -.951E+02 0.672E+02 -.558E+01   -.311E+00 0.209E+01 -.490E+00   -.485E-03 0.473E-03 0.462E-02
   -.111E+02 -.118E+03 -.149E+00   0.947E+01 0.116E+03 0.221E+00   0.162E+01 0.134E+01 -.767E-01   -.434E-03 0.331E-04 0.580E-02
   0.156E+02 -.104E+03 0.710E+01   -.164E+02 0.102E+03 -.775E+01   0.712E+00 0.136E+01 0.634E+00   -.651E-03 0.443E-03 -.259E-02
   -.984E+01 -.118E+03 0.149E+02   0.820E+01 0.117E+03 -.142E+02   0.163E+01 0.118E+01 -.680E+00   -.532E-03 0.941E-03 -.399E-02
   0.145E+02 0.114E+03 -.129E+02   -.128E+02 -.113E+03 0.123E+02   -.175E+01 -.129E+01 0.596E+00   0.167E-04 -.215E-03 0.122E-02
   -.282E+02 0.130E+03 0.742E+01   0.276E+02 -.126E+03 -.730E+01   0.582E+00 -.370E+01 -.111E+00   0.472E-03 -.105E-02 -.614E-02
   0.122E+02 0.118E+03 0.611E+01   -.106E+02 -.117E+03 -.562E+01   -.164E+01 -.131E+01 -.495E+00   0.110E-03 -.576E-03 0.501E-02
   0.335E+00 0.385E+01 -.607E+02   -.119E-01 -.393E+01 0.603E+02   -.319E+00 0.539E-01 0.471E+00   0.440E-03 0.125E-03 -.981E-03
   -.890E+01 0.372E+01 -.445E+02   0.864E+01 -.375E+01 0.451E+02   0.265E+00 0.516E-02 -.598E+00   0.300E-03 0.119E-03 -.720E-02
   0.138E+01 0.120E+01 -.547E+02   -.133E+01 -.117E+01 0.550E+02   -.505E-01 -.236E-01 -.335E+00   0.101E-03 -.487E-04 0.748E-02
   0.295E+01 0.151E+02 0.398E+02   -.290E+01 -.147E+02 -.405E+02   -.681E-01 -.304E+00 0.729E+00   -.364E-03 0.979E-04 -.595E-03
   0.133E+01 -.493E+01 0.619E+02   -.158E+01 0.493E+01 -.611E+02   0.241E+00 -.172E-02 -.756E+00   -.542E-03 -.265E-03 -.697E-02
   -.344E+00 -.187E+00 0.495E+02   0.367E+00 0.184E+00 -.495E+02   -.239E-01 0.373E-02 -.392E-01   -.178E-03 0.863E-04 0.740E-02
   0.467E+01 0.155E+01 -.654E+02   -.454E+01 -.154E+01 0.652E+02   -.127E+00 -.125E-01 0.205E+00   -.180E-04 -.701E-04 0.327E-02
   0.675E+01 -.150E+02 -.441E+02   -.705E+01 0.147E+02 0.436E+02   0.273E+00 0.223E+00 0.431E+00   -.465E-03 -.838E-04 -.382E-02
   0.116E+01 0.152E+01 -.427E+02   -.114E+01 -.150E+01 0.436E+02   -.218E-01 -.211E-01 -.924E+00   -.380E-03 -.798E-04 0.112E-02
   -.595E+01 0.215E+01 0.407E+02   0.592E+01 -.216E+01 -.412E+02   0.282E-01 0.119E-01 0.446E+00   0.116E-03 0.179E-03 0.383E-02
   -.142E+02 0.234E+02 0.507E+02   0.141E+02 -.231E+02 -.516E+02   0.513E-01 -.247E+00 0.888E+00   0.380E-03 0.212E-03 -.358E-02
   -.207E+01 -.209E+01 0.623E+02   0.200E+01 0.209E+01 -.616E+02   0.628E-01 0.939E-03 -.636E+00   0.905E-04 0.116E-03 0.649E-03
   0.102E+02 0.409E+02 -.120E+01   -.112E+02 -.401E+02 0.133E+01   0.997E+00 -.764E+00 -.157E+00   0.197E-04 0.208E-03 0.288E-02
   0.723E+01 0.299E+02 0.135E+02   -.833E+01 -.294E+02 -.134E+02   0.114E+01 -.557E+00 -.458E-01   -.201E-04 0.462E-03 -.687E-03
   0.902E+01 0.419E+02 -.262E+01   -.997E+01 -.411E+02 0.322E+01   0.975E+00 -.858E+00 -.579E+00   -.706E-03 0.819E-03 -.211E-02
   -.739E+01 -.434E+02 -.139E+01   0.842E+01 0.426E+02 0.134E+01   -.102E+01 0.827E+00 0.501E-01   -.638E-04 0.766E-04 0.492E-03
   -.203E+02 -.409E+02 -.487E+00   0.221E+02 0.398E+02 0.366E+00   -.175E+01 0.110E+01 0.134E+00   0.424E-03 -.183E-03 -.293E-02
   -.958E+01 -.418E+02 -.189E+00   0.106E+02 0.410E+02 0.568E+00   -.103E+01 0.761E+00 -.398E+00   0.311E-03 0.293E-04 0.251E-02
   -.408E+02 -.130E+02 -.890E+00   0.406E+02 0.117E+02 0.103E+01   0.185E+00 0.130E+01 -.155E+00   -.190E-03 -.847E-04 0.280E-02
   -.387E+02 -.931E+01 0.967E+01   0.387E+02 0.821E+01 -.994E+01   0.431E-01 0.112E+01 0.282E+00   -.150E-03 -.253E-03 -.984E-03
   -.413E+02 -.130E+02 -.263E+01   0.410E+02 0.118E+02 0.332E+01   0.317E+00 0.126E+01 -.667E+00   -.440E-03 -.709E-03 -.190E-02
   0.421E+02 0.142E+02 0.120E+01   -.419E+02 -.129E+02 -.121E+01   -.258E+00 -.121E+01 0.898E-02   -.156E-03 -.161E-03 0.442E-03
   0.496E+02 0.519E+01 0.184E+01   -.496E+02 -.315E+01 -.180E+01   -.950E-01 -.203E+01 -.445E-01   -.121E-03 0.336E-03 -.260E-02
   0.415E+02 0.122E+02 -.867E+00   -.413E+02 -.110E+02 0.120E+01   -.150E+00 -.128E+01 -.351E+00   -.260E-03 0.328E-03 0.254E-02
   0.316E+02 -.280E+02 -.268E+01   -.305E+02 0.285E+02 0.283E+01   -.116E+01 -.486E+00 -.163E+00   0.168E-03 -.835E-04 0.287E-02
   0.286E+02 -.225E+02 0.229E+01   -.280E+02 0.228E+02 -.298E+01   -.611E+00 -.372E+00 0.701E+00   0.162E-03 -.482E-03 -.100E-02
   0.316E+02 -.318E+02 -.107E+01   -.303E+02 0.322E+02 0.163E+01   -.130E+01 -.385E+00 -.551E+00   0.752E-03 -.978E-04 -.198E-02
   -.305E+02 0.294E+02 -.947E+00   0.292E+02 -.300E+02 0.865E+00   0.125E+01 0.569E+00 0.845E-01   0.361E-03 0.154E-03 0.499E-03
   -.228E+02 0.235E+02 0.889E+01   0.219E+02 -.247E+02 -.822E+01   0.838E+00 0.112E+01 -.641E+00   0.257E-03 -.698E-03 -.265E-02
   -.319E+02 0.292E+02 -.985E+00   0.307E+02 -.297E+02 0.144E+01   0.121E+01 0.507E+00 -.465E+00   -.458E-04 -.379E-03 0.244E-02
   0.850E+00 0.146E+01 -.770E+02   -.930E+00 -.171E+01 0.849E+02   0.658E-01 0.232E+00 -.783E+01   -.139E-04 -.349E-05 0.117E-03
   -.954E+01 -.174E+02 -.712E+02   0.110E+02 0.203E+02 0.786E+02   -.141E+01 -.273E+01 -.753E+01   0.783E-04 0.420E-04 -.868E-03
   -.141E+00 0.540E-01 -.756E+02   0.153E+00 -.611E-01 0.834E+02   -.127E-01 0.499E-02 -.784E+01   0.652E-05 -.460E-05 0.732E-03
   0.107E+00 0.572E+00 -.754E+02   -.126E+00 -.632E+00 0.832E+02   0.163E-01 0.566E-01 -.785E+01   -.102E-04 -.127E-04 0.400E-03
   -.157E+02 -.297E+02 0.532E+02   0.178E+02 0.344E+02 -.591E+02   -.215E+01 -.464E+01 0.587E+01   0.845E-04 0.735E-04 -.383E-03
   -.173E+00 0.387E+00 -.749E+02   0.202E+00 -.415E+00 0.828E+02   -.287E-01 0.288E-01 -.784E+01   0.280E-04 0.349E-05 -.245E-04
   0.166E+02 0.332E+02 -.445E+02   -.189E+02 -.387E+02 0.490E+02   0.242E+01 0.572E+01 -.442E+01   0.810E-04 0.901E-04 -.238E-03
 -----------------------------------------------------------------------------------------------
   -.215E+01 -.882E+01 -.117E+03   -.249E-12 0.291E-12 0.547E-12   0.215E+01 0.882E+01 0.117E+03   0.323E-02 -.483E-02 -.782E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84522      0.70579      0.42493         0.006293     -0.000929      0.010243
      2.66980      0.61882      7.41366         0.037618     -0.010137     -0.004212
      2.83169      0.68653     14.23894         0.008780      0.011109     -0.010742
      1.88689      7.54993      6.39447         0.015435     -0.001345     -0.007861
      2.01555      7.57609     13.27004         0.051384     -0.004065     -0.004786
      1.88764      7.55913     20.20695         0.011290     -0.000882      0.011585
      7.57363      2.12572      0.43723        -0.003737      0.006048      0.011041
      7.70335      2.07221      7.42191        -0.009258      0.021781     -0.009244
      7.52479      2.11207     14.26475        -0.034360      0.005465     -0.000330
     -2.64174      6.12530      6.35837        -0.021204      0.008453     -0.004948
     -2.84647      6.21671     13.24680        -0.014599      0.031157      0.000571
     -2.70551      6.14045     20.19559        -0.007978      0.009324      0.010309
      3.95551      5.47324      0.42047        -0.004489     -0.006735      0.010667
      3.97040      5.45165      7.33541        -0.025456     -0.064982     -0.004517
      3.94006      5.42527     14.23703         0.004973     -0.041880     -0.023467
      0.84650      2.95565      6.42827        -0.004033     -0.033622      0.005207
      0.79146      2.73277     13.31256        -0.021575     -0.047767      0.030581
      0.83772      2.88838     20.21335        -0.003164     -0.001786      0.020035
      1.95035      7.63423      3.89549        -0.008551     -0.006874      0.000094
      1.87438      7.53969     10.77363         0.087797      0.009094     -0.007696
      1.93275      7.59583     17.70591        -0.006463     -0.002002      0.004614
      2.93235      0.74542      2.92728        -0.006437     -0.001577      0.011574
      2.97357      0.75392      9.89198         0.059918     -0.010245     -0.001129
      2.89179      0.71118     16.74117         0.000992     -0.007192      0.005085
     -2.72078      6.16843      3.86010         0.005390     -0.004308      0.002145
     -2.68874      6.14782     10.75996        -0.043024      0.039783     -0.011647
     -2.73966      6.15118     17.69332         0.003527     -0.002280      0.003400
      7.47111      2.17119      2.93682         0.001440     -0.004768      0.011458
      7.37707      2.20049      9.89237        -0.048059      0.019135     -0.011526
      7.46044      2.15646     16.76203        -0.005161     -0.001295      0.012311
      0.84497      2.74727      3.92480        -0.004635      0.000352      0.009567
      0.76893      2.62572     10.85274        -0.033955     -0.186073      0.045107
      0.82385      2.81271     17.71375        -0.003680      0.001273      0.013936
      3.97296      5.42662      2.92245         0.000836      0.008266      0.011996
      3.95783      5.45866      9.84338         0.011747     -0.022446     -0.002163
      3.95832      5.41466     16.74279         0.000792      0.017435     -0.010766
     -0.82640      4.03965      1.68887        -0.001753      0.000809      0.005097
     -0.83271      4.04309      8.67157        -0.005335     -0.001279      0.026872
     -0.84531      4.01847     15.50179        -0.023921     -0.015643      0.004454
      5.64795      4.26915      5.10848        -0.011992     -0.002200     -0.003229
      5.64712      4.22861     12.00374         0.026288     -0.001089      0.007583
      5.62999      4.25216     18.94314        -0.000292      0.005184     -0.001836
      1.72535      5.54919      1.67999        -0.001028     -0.001915      0.003261
      1.72373      5.56684      8.58554        -0.002590      0.006835      0.019493
      1.71314      5.52940     15.49784         0.023422     -0.011829     -0.008883
      3.07750      2.75947      5.15689         0.000905     -0.013970     -0.001669
      3.04965      2.73104     12.04603        -0.019613     -0.061223      0.018523
      3.07055      2.75744     18.94156        -0.004936      0.000521      0.002443
     -0.84776      7.01383      1.65854         0.000161     -0.000154      0.002421
     -0.87304      7.00449      8.59868         0.045366     -0.000206     -0.008218
     -0.87706      6.98460     15.47397         0.001064      0.021789     -0.006119
      5.67422      1.31707      5.17477         0.001894      0.003333      0.001918
      5.63195      1.25644     12.05641         0.028623     -0.018027      0.000678
      5.64454      1.29039     18.95752         0.000794     -0.004497      0.003085
      5.04150      1.05178      1.61707        -0.000147     -0.000315      0.006813
      4.97057      1.05777      8.43328         0.037568      0.006134     -0.021191
      5.01713      1.02295     15.43844         0.010958     -0.000086      0.008518
     -0.23846      7.28440      5.10390         0.003950     -0.003022      0.014628
     -0.18742      7.19420     12.13263         0.055085     -0.012019     -0.017988
     -0.24430      7.25172     18.92040         0.002544      0.000359      0.009439
      6.16510      3.85294      1.62013        -0.001653      0.000110      0.007805
      6.17358      3.83418      8.46241        -0.009153      0.029025     -0.021632
      6.14714      3.84651     15.44472        -0.015310      0.013824      0.021072
     -1.34241      4.43208      5.06797        -0.005827      0.003752      0.018431
     -1.37395      4.51098     12.11429        -0.000979      0.048080     -0.019528
     -1.36372      4.44315     18.92681        -0.003797      0.001646      0.007666
      3.16336      3.42310      1.65158         0.000740     -0.000555      0.010208
      3.13702      3.42926      8.59997        -0.047657     -0.025988      0.028542
      3.14544      3.39954     15.47936        -0.002960     -0.018400      0.026743
      1.63371      4.87955      5.04103        -0.008621     -0.013812      0.024020
      1.54175      4.76907     12.01155        -0.036845     -0.093704     -0.047341
      1.62654      4.87829     18.90767         0.000849     -0.002624      0.006325
      0.01460      0.01519      1.90621        -0.000370     -0.000206      0.011665
      4.69747      8.12101      9.04949         0.035913      0.073499     -0.187075
      4.76827      8.27410     15.71402         0.000439      0.003845      0.013056
      0.01735      0.00559      5.36229        -0.004841     -0.008347      0.030422
      9.51919     -0.01502     12.13555         0.058224      0.060896     -0.057648
      0.00653      0.00972     19.16841        -0.000157      0.000776      0.010686
      1.20466      2.08745      1.66654         0.000632     -0.000519      0.005334
      1.12843      2.02851      8.58779        -0.038194     -0.095723     -0.002685
      1.19602      2.06908     15.54906        -0.000728     -0.010573      0.024635
      3.58528      6.21963      5.08775        -0.004923     -0.011996      0.007731
      3.50019      6.04026     12.05579        -0.002941     -0.034923      0.002732
      3.58365      6.20983     18.95323         0.001014     -0.001228     -0.001304
      7.17324      0.01712      1.65767        -0.000449     -0.000663      0.000847
      7.11409      0.01999      8.55132        -0.011510      0.005818     -0.037276
      7.15828      0.00224     15.52367         0.009961     -0.000787      0.002457
      2.39610      0.01989      5.08450        -0.000307     -0.001744      0.007192
      2.62994     -0.01964     12.03985         0.037006      0.023287      0.001650
      2.39963      0.00780     18.95487         0.001589     -0.001431      0.002393
     -3.56951      6.21541      1.64565        -0.000089     -0.000192      0.001114
     -3.45597      6.20161      8.49876        -0.047275     -0.007541     -0.024358
      5.96552      6.20799     15.51095        -0.002317      0.012660     -0.004576
     -1.18163      2.07176      5.10121        -0.001350     -0.000701      0.006310
      8.09074      2.27136     12.06156        -0.092944      0.035504      0.004748
     -1.19118      2.08188     18.96288        -0.001664      0.001492      0.005961
      0.03343      5.51307      6.81954         0.004312     -0.017485      0.015459
      0.01676      5.48131     13.83435         0.005772     -0.016624      0.004087
      0.01827      5.52194     20.68422        -0.000101     -0.001225      0.003476
      4.75594      2.85124      6.79271        -0.022727      0.010191      0.000944
      4.74555      2.77365     13.77655        -0.005718     -0.003580      0.014035
      4.77445      2.78199     20.65872        -0.000704      0.001186      0.001561
      4.80114      2.76192      3.38023         0.000004     -0.003389      0.001072
      4.77158      2.72692     10.25792        -0.018771      0.006408     -0.005460
      4.78809      2.75490     17.24611         0.003771     -0.005265      0.009916
      0.00247      5.56241      3.35661        -0.000811     -0.000986      0.008985
     -0.00017      5.57443     10.28673        -0.001036      0.009840     -0.002521
     -0.00995      5.52666     17.23322        -0.002279      0.003084      0.000929
      3.68796      0.27227      1.65627        -0.000311     -0.003312     -0.016870
      3.63614      0.25967      8.57224         0.034829     -0.016280     -0.007541
      3.66301      0.24581     15.48181         0.024964     -0.046022      0.016903
      1.12036      8.05465      5.13895         0.003783     -0.012764     -0.005201
      1.14985      8.00440     12.06142         0.039209      0.012181      0.010248
      1.10936      8.03178     18.95270        -0.008029      0.004029     -0.016440
      7.51600      3.06936      1.67058         0.000528     -0.000002     -0.012626
      7.52221      3.06148      8.60091        -0.012164      0.020236      0.011804
      7.49157      3.05607     15.50371         0.016720      0.032800      0.019744
     -2.68660      5.22592      5.09227         0.002329      0.014544      0.000900
     -2.74646      5.26404     12.03195        -0.009298      0.008272     -0.005945
     -2.71623      5.22568     18.94456        -0.003651     -0.007722     -0.019842
      3.16909      4.98531      1.67005        -0.002670      0.000962     -0.015594
      3.16263      4.99252      8.57874        -0.017995     -0.028691      0.012421
      3.15604      4.96061     15.50081        -0.037055      0.006438      0.015244
      1.62991      3.31898      5.13404        -0.022507     -0.014624      0.002979
      1.57350      3.20376     12.05736        -0.036621     -0.077641      0.022184
      1.62484      3.31632     18.94927         0.010228      0.006645     -0.009997
     -4.76660      8.24887      6.34031        -0.014402     -0.016372      0.006941
      0.15367      0.34816     13.02921         0.049938      0.199328     -0.082220
      0.00813      0.00887     20.14770         0.000148     -0.002135     -0.014327
      0.01262      0.00781      2.88480        -0.002529     -0.003417     -0.014586
      0.25746      0.60963     11.42155        -0.034006      0.075426     -0.061619
      4.77232      8.27123     16.69381         0.000395      0.001302      0.000117
      4.38614      7.37928      9.61875         0.087543      0.259130      0.031936
 -----------------------------------------------------------------------------------
    total drift:                                0.003075      0.000695     -0.005466


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.32017561 eV

  energy  without entropy=     -941.32017561  energy(sigma->0) =     -941.32017561
 
 d Force = 0.7730531E-02[ 0.663E-02, 0.883E-02]  d Energy = 0.7744003E-02-0.135E-04
 d Force = 0.2357337E+00[ 0.228E+00, 0.244E+00]  d Ewald  = 0.2357389E+00-0.527E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.61521     -4.33681     -0.40911
     -4.33681    -51.60476     -0.67540
     -0.40911     -0.67540    -50.11111
  FORCES: max atom, RMS     0.275377    0.052525
  FORCE total and by dimension    0.605744    0.259130
  Stress total and by dimension   87.042962   51.604763
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.177E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3919
 eigenvalue spectrum of G is  0.2898  2.4940


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61448.41 KBytes
  max/ min on nodes  :       5754.11       4783.53

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.16: real time   10.20


----------------------------------------- Iteration   26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1217211E-01  (-0.2946497E+00)
 number of electron     863.9999972 magnetization 
 augmentation part      122.8791720 magnetization 

 Broyden mixing:
  rms(total) = 0.39611E-01    rms(broyden)= 0.39416E-01
  rms(prec ) = 0.40445E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.71337626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75602998
  PAW double counting   =    101761.99164984  -101758.38265341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.15842005
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33234804 eV

  energy without entropy =     -941.33234804  energy(sigma->0) =     -941.33234804


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6825284E-02  (-0.7979147E-02)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8797910 magnetization 

 Broyden mixing:
  rms(total) = 0.18656E-01    rms(broyden)= 0.18603E-01
  rms(prec ) = 0.19523E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9451
  0.9451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.66698766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75193232
  PAW double counting   =    101762.85619114  -101759.24942123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.20530975
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33917332 eV

  energy without entropy =     -941.33917332  energy(sigma->0) =     -941.33917332


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.6730948E-03  (-0.2333447E-03)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8794000 magnetization 

 Broyden mixing:
  rms(total) = 0.11583E-01    rms(broyden)= 0.11577E-01
  rms(prec ) = 0.12149E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6013
  1.0185  2.1841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.74704406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75773190
  PAW double counting   =    101762.10835605  -101758.50199234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12997364
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33850023 eV

  energy without entropy =     -941.33850023  energy(sigma->0) =     -941.33850023


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4255
 total energy-change (2. order) : 0.1082019E-03  (-0.2075344E-03)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8787643 magnetization 

 Broyden mixing:
  rms(total) = 0.42622E-02    rms(broyden)= 0.42572E-02
  rms(prec ) = 0.45295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3406
  2.1425  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.80180718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76220012
  PAW double counting   =    101760.43226900  -101756.82489099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08058484
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33839203 eV

  energy without entropy =     -941.33839203  energy(sigma->0) =     -941.33839203


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.48

 eigenvalue-minimisations  :  6052
 total energy-change (2. order) : 0.6581341E-04  (-0.1253945E-04)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8788001 magnetization 

 Broyden mixing:
  rms(total) = 0.17877E-02    rms(broyden)= 0.17871E-02
  rms(prec ) = 0.18864E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3829
  2.3008  1.1372  1.1372  0.9563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.77678547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76037154
  PAW double counting   =    101760.20037004  -101756.59241383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10429035
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33832621 eV

  energy without entropy =     -941.33832621  energy(sigma->0) =     -941.33832621


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6025
 total energy-change (2. order) :-0.7943308E-06  (-0.6949825E-05)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8789075 magnetization 

 Broyden mixing:
  rms(total) = 0.80296E-03    rms(broyden)= 0.80162E-03
  rms(prec ) = 0.85332E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4340
  2.4903  1.0626  1.0626  1.2773  1.2773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.76383030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75943753
  PAW double counting   =    101759.82960130  -101756.22078486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.11717253
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33832701 eV

  energy without entropy =     -941.33832701  energy(sigma->0) =     -941.33832701


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5389
 total energy-change (2. order) :-0.9402866E-06  (-0.2432574E-05)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8788144 magnetization 

 Broyden mixing:
  rms(total) = 0.63552E-03    rms(broyden)= 0.63526E-03
  rms(prec ) = 0.67854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.6681  1.9996  0.9930  0.9930  1.0162  1.0162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.77032244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76002467
  PAW double counting   =    101759.75308742  -101756.14403338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.11150607
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33832795 eV

  energy without entropy =     -941.33832795  energy(sigma->0) =     -941.33832795


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   26(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4540
 total energy-change (2. order) : 0.4347676E-06  (-0.8146779E-06)
 number of electron     863.9999971 magnetization 
 augmentation part      122.8788144 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.89397862
  -Hartree energ DENC   =    -17301.76533794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75969767
  PAW double counting   =    101759.67637399  -101756.06688055
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.11660254
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.33832751 eV

  energy without entropy =     -941.33832751  energy(sigma->0) =     -941.33832751


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2450       2 -71.6002       3 -71.5892       4 -71.3401       5 -71.7862
       6 -71.2524       7 -71.2300       8 -71.5825       9 -71.6311      10 -71.3787
      11 -71.7051      12 -71.2544      13 -71.2475      14 -71.5096      15 -71.6096
      16 -71.3177      17 -71.7870      18 -71.2478      19 -71.3030      20 -71.7975
      21 -71.3324      22 -71.2240      23 -71.6418      24 -71.4538      25 -71.3346
      26 -71.7418      27 -71.3272      28 -71.2112      29 -71.6858      30 -71.4710
      31 -71.2902      32 -71.9230      33 -71.3451      34 -71.2214      35 -71.6774
      36 -71.4695      37 -71.4572      38 -71.8141      39 -71.7810      40 -71.5753
      41 -72.0386      42 -71.5228      43 -71.4631      44 -71.7349      45 -71.7953
      46 -71.5748      47 -71.9991      48 -71.5277      49 -71.4679      50 -71.8249
      51 -71.7582      52 -71.5460      53 -72.1018      54 -71.5209      55 -71.4386
      56 -71.8128      57 -71.7120      58 -71.5323      59 -72.1488      60 -71.5034
      61 -71.4265      62 -71.8075      63 -71.7273      64 -71.5438      65 -72.0614
      66 -71.5021      67 -71.4381      68 -71.7362      69 -71.7362      70 -71.5353
      71 -72.1019      72 -71.5053      73 -70.9090      74 -71.0593      75 -71.1750
      76 -71.0476      77 -74.6289      78 -70.9660      79 -44.3270      80 -44.9527
      81 -44.5159      82 -44.4329      83 -45.1393      84 -44.3873      85 -44.3211
      86 -44.6096      87 -44.5623      88 -44.4512      89 -45.0436      90 -44.3818
      91 -44.3120      92 -44.7027      93 -44.5700      94 -44.4458      95 -45.1044
      96 -44.3734      97 -44.8868      98 -44.9821      99 -44.6578     100 -44.6963
     101 -44.9955     102 -44.5680     103 -44.7023     104 -45.1136     105 -44.8101
     106 -44.5845     107 -45.0227     108 -44.7283     109 -86.2783     110 -86.6542
     111 -86.5643     112 -86.3665     113 -86.8755     114 -86.3376     115 -86.2697
     116 -86.6536     117 -86.5828     118 -86.3876     119 -86.8115     120 -86.3367
     121 -86.2784     122 -86.6071     123 -86.5832     124 -86.3698     125 -86.8882
     126 -86.3408     127 -35.7717     128 -38.2410     129 -35.6800     130 -35.6400
     131 -38.0458     132 -35.8659     133 -35.7967
 
 
 
 E-fermi :   2.2863     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2641      2.00000
      2     -36.2509      2.00000
      3     -36.2214      2.00000
      4     -36.1910      2.00000
      5     -36.1429      2.00000
      6     -36.1142      2.00000
      7     -36.1068      2.00000
      8     -36.0562      2.00000
      9     -35.9917      2.00000
     10     -35.9210      2.00000
     11     -35.8476      2.00000
     12     -35.8294      2.00000
     13     -35.8265      2.00000
     14     -35.8073      2.00000
     15     -35.7692      2.00000
     16     -35.7385      2.00000
     17     -35.7045      2.00000
     18     -35.6955      2.00000
     19     -35.6893      2.00000
     20     -35.6870      2.00000
     21     -35.6484      2.00000
     22     -35.5739      2.00000
     23     -35.5677      2.00000
     24     -35.5568      2.00000
     25     -35.5119      2.00000
     26     -35.5062      2.00000
     27     -35.4983      2.00000
     28     -35.4501      2.00000
     29     -35.4448      2.00000
     30     -35.4369      2.00000
     31     -19.3251      2.00000
     32     -18.6321      2.00000
     33     -18.5513      2.00000
     34     -18.5009      2.00000
     35     -18.3593      2.00000
     36     -18.3447      2.00000
     37     -18.3059      2.00000
     38     -18.2685      2.00000
     39     -18.2289      2.00000
     40     -18.2147      2.00000
     41     -18.1103      2.00000
     42     -18.0746      2.00000
     43     -18.0517      2.00000
     44     -18.0389      2.00000
     45     -18.0143      2.00000
     46     -18.0122      2.00000
     47     -17.9697      2.00000
     48     -17.8911      2.00000
     49     -17.8855      2.00000
     50     -17.6683      2.00000
     51     -17.5886      2.00000
     52     -17.5225      2.00000
     53     -17.4923      2.00000
     54     -17.4725      2.00000
     55     -17.4341      2.00000
     56     -17.4001      2.00000
     57     -17.3789      2.00000
     58     -17.3678      2.00000
     59     -17.3569      2.00000
     60     -17.3328      2.00000
     61     -17.2936      2.00000
     62     -17.2870      2.00000
     63     -17.2833      2.00000
     64     -17.2732      2.00000
     65     -17.2587      2.00000
     66     -17.2338      2.00000
     67     -17.2048      2.00000
     68     -17.1891      2.00000
     69     -17.1771      2.00000
     70     -17.1580      2.00000
     71     -17.1521      2.00000
     72     -17.1350      2.00000
     73     -17.1295      2.00000
     74     -17.1232      2.00000
     75     -17.0889      2.00000
     76     -17.0824      2.00000
     77     -17.0764      2.00000
     78     -17.0602      2.00000
     79     -17.0539      2.00000
     80     -17.0453      2.00000
     81     -17.0390      2.00000
     82     -17.0328      2.00000
     83     -17.0258      2.00000
     84     -17.0013      2.00000
     85     -16.9876      2.00000
     86     -16.9773      2.00000
     87     -16.9734      2.00000
     88     -16.9549      2.00000
     89     -16.9480      2.00000
     90     -16.9465      2.00000
     91     -16.9408      2.00000
     92     -16.9266      2.00000
     93     -16.9110      2.00000
     94     -16.9054      2.00000
     95     -16.8827      2.00000
     96     -16.8748      2.00000
     97     -16.8684      2.00000
     98     -16.8567      2.00000
     99     -16.8529      2.00000
    100     -16.8498      2.00000
    101     -16.8301      2.00000
    102     -16.8242      2.00000
    103     -16.8185      2.00000
    104     -16.8082      2.00000
    105     -16.8021      2.00000
    106     -16.7865      2.00000
    107     -16.7716      2.00000
    108     -16.7681      2.00000
    109     -16.7613      2.00000
    110     -16.7542      2.00000
    111     -16.7366      2.00000
    112     -16.7258      2.00000
    113     -16.7070      2.00000
    114     -16.7011      2.00000
    115     -16.6985      2.00000
    116     -16.6883      2.00000
    117     -16.6841      2.00000
    118     -16.6796      2.00000
    119     -16.6638      2.00000
    120     -16.6626      2.00000
    121     -16.6399      2.00000
    122     -16.6322      2.00000
    123     -16.6026      2.00000
    124     -16.6004      2.00000
    125     -16.5934      2.00000
    126     -16.5815      2.00000
    127     -16.5700      2.00000
    128     -16.5674      2.00000
    129     -16.5516      2.00000
    130     -16.5487      2.00000
    131     -16.5415      2.00000
    132     -16.4886      2.00000
    133     -16.4805      2.00000
    134     -16.4561      2.00000
    135     -16.4334      2.00000
    136     -16.4305      2.00000
    137     -16.4089      2.00000
    138     -16.3568      2.00000
    139     -16.3509      2.00000
    140     -15.7318      2.00000
    141     -15.6757      2.00000
    142     -15.6589      2.00000
    143     -15.6208      2.00000
    144     -15.5421      2.00000
    145     -15.4952      2.00000
    146     -15.4632      2.00000
    147     -15.4398      2.00000
    148     -15.4254      2.00000
    149     -15.3894      2.00000
    150     -15.3800      2.00000
    151     -15.3699      2.00000
    152     -15.3610      2.00000
    153     -15.3561      2.00000
    154     -15.3411      2.00000
    155     -15.3143      2.00000
    156     -15.3014      2.00000
    157     -15.2806      2.00000
    158     -15.2486      2.00000
    159     -15.2396      2.00000
    160     -15.2075      2.00000
    161     -15.1905      2.00000
    162     -15.1891      2.00000
    163     -15.1800      2.00000
    164     -15.1740      2.00000
    165     -15.1688      2.00000
    166     -15.1589      2.00000
    167     -15.1420      2.00000
    168     -15.1302      2.00000
    169     -15.1237      2.00000
    170     -15.0976      2.00000
    171     -15.0939      2.00000
    172     -15.0711      2.00000
    173     -15.0641      2.00000
    174     -15.0617      2.00000
    175     -15.0202      2.00000
    176     -14.9935      2.00000
    177     -14.9756      2.00000
    178     -14.9750      2.00000
    179     -14.9595      2.00000
    180     -14.9553      2.00000
    181     -14.9397      2.00000
    182     -14.9368      2.00000
    183     -14.9351      2.00000
    184     -14.9328      2.00000
    185     -14.8974      2.00000
    186     -14.8628      2.00000
    187     -14.8573      2.00000
    188     -14.8414      2.00000
    189     -14.8368      2.00000
    190     -14.8311      2.00000
    191     -14.7677      2.00000
    192     -14.7637      2.00000
    193     -14.7492      2.00000
    194     -14.7257      2.00000
    195     -14.6549      2.00000
    196     -14.5951      2.00000
    197     -14.5385      2.00000
    198     -14.4603      2.00000
    199      -7.2291      2.00000
    200      -5.4945      2.00000
    201      -5.2388      2.00000
    202      -5.1883      2.00000
    203      -5.1690      2.00000
    204      -5.1088      2.00000
    205      -4.9968      2.00000
    206      -4.9712      2.00000
    207      -4.9433      2.00000
    208      -4.9231      2.00000
    209      -4.9137      2.00000
    210      -4.8181      2.00000
    211      -4.7427      2.00000
    212      -4.7354      2.00000
    213      -4.6799      2.00000
    214      -4.6708      2.00000
    215      -4.6497      2.00000
    216      -4.5970      2.00000
    217      -4.5923      2.00000
    218      -3.6338      2.00000
    219      -3.3325      2.00000
    220      -3.3060      2.00000
    221      -3.2423      2.00000
    222      -3.1501      2.00000
    223      -3.0984      2.00000
    224      -3.0849      2.00000
    225      -3.0638      2.00000
    226      -3.0524      2.00000
    227      -3.0349      2.00000
    228      -2.9854      2.00000
    229      -2.9451      2.00000
    230      -2.9289      2.00000
    231      -2.9095      2.00000
    232      -2.8734      2.00000
    233      -2.8486      2.00000
    234      -2.8449      2.00000
    235      -2.8348      2.00000
    236      -2.8222      2.00000
    237      -2.8202      2.00000
    238      -2.8003      2.00000
    239      -2.7897      2.00000
    240      -2.7813      2.00000
    241      -2.7611      2.00000
    242      -2.7547      2.00000
    243      -2.7326      2.00000
    244      -2.7206      2.00000
    245      -2.6845      2.00000
    246      -2.6628      2.00000
    247      -2.6578      2.00000
    248      -2.6309      2.00000
    249      -2.6276      2.00000
    250      -2.6106      2.00000
    251      -2.6047      2.00000
    252      -2.5806      2.00000
    253      -2.5672      2.00000
    254      -2.5339      2.00000
    255      -2.5299      2.00000
    256      -2.5197      2.00000
    257      -2.4761      2.00000
    258      -2.4650      2.00000
    259      -2.4534      2.00000
    260      -2.4438      2.00000
    261      -2.3732      2.00000
    262      -2.3571      2.00000
    263      -2.3529      2.00000
    264      -2.3508      2.00000
    265      -2.3369      2.00000
    266      -2.3050      2.00000
    267      -2.2954      2.00000
    268      -2.2854      2.00000
    269      -2.2296      2.00000
    270      -2.2026      2.00000
    271      -2.2002      2.00000
    272      -2.1907      2.00000
    273      -2.1718      2.00000
    274      -2.1625      2.00000
    275      -2.1297      2.00000
    276      -1.9838      2.00000
    277      -1.8224      2.00000
    278      -1.6633      2.00000
    279      -1.3407      2.00000
    280      -1.2566      2.00000
    281      -1.0839      2.00000
    282      -1.0638      2.00000
    283      -1.0370      2.00000
    284      -1.0086      2.00000
    285      -0.9158      2.00000
    286      -0.8990      2.00000
    287      -0.8799      2.00000
    288      -0.8537      2.00000
    289      -0.8423      2.00000
    290      -0.8157      2.00000
    291      -0.7576      2.00000
    292      -0.7409      2.00000
    293      -0.7306      2.00000
    294      -0.7048      2.00000
    295      -0.6735      2.00000
    296      -0.6597      2.00000
    297      -0.6434      2.00000
    298      -0.6238      2.00000
    299      -0.6009      2.00000
    300      -0.5892      2.00000
    301      -0.5864      2.00000
    302      -0.5707      2.00000
    303      -0.5365      2.00000
    304      -0.5258      2.00000
    305      -0.5182      2.00000
    306      -0.4997      2.00000
    307      -0.4439      2.00000
    308      -0.4373      2.00000
    309      -0.4156      2.00000
    310      -0.4117      2.00000
    311      -0.4004      2.00000
    312      -0.3947      2.00000
    313      -0.3936      2.00000
    314      -0.3779      2.00000
    315      -0.3634      2.00000
    316      -0.3392      2.00000
    317      -0.3090      2.00000
    318      -0.2961      2.00000
    319      -0.2855      2.00000
    320      -0.2755      2.00000
    321      -0.2512      2.00000
    322      -0.2377      2.00000
    323      -0.2366      2.00000
    324      -0.2312      2.00000
    325      -0.1806      2.00000
    326      -0.1764      2.00000
    327      -0.1375      2.00000
    328      -0.1233      2.00000
    329      -0.1123      2.00000
    330      -0.0987      2.00000
    331      -0.0920      2.00000
    332      -0.0802      2.00000
    333      -0.0621      2.00000
    334      -0.0538      2.00000
    335      -0.0378      2.00000
    336       0.0068      2.00000
    337       0.0087      2.00000
    338       0.0303      2.00000
    339       0.0803      2.00000
    340       0.1023      2.00000
    341       0.1202      2.00000
    342       0.1309      2.00000
    343       0.1430      2.00000
    344       0.1595      2.00000
    345       0.1866      2.00000
    346       0.2113      2.00000
    347       0.2239      2.00000
    348       0.2407      2.00000
    349       0.2639      2.00000
    350       0.2653      2.00000
    351       0.2862      2.00000
    352       0.2873      2.00000
    353       0.2979      2.00000
    354       0.3132      2.00000
    355       0.3656      2.00000
    356       0.3691      2.00000
    357       0.3963      2.00000
    358       0.4104      2.00000
    359       0.4260      2.00000
    360       0.4306      2.00000
    361       0.4454      2.00000
    362       0.4498      2.00000
    363       0.5212      2.00000
    364       0.5232      2.00000
    365       0.5644      2.00000
    366       0.6433      2.00000
    367       0.6465      2.00000
    368       0.7725      2.00000
    369       0.8005      2.00000
    370       0.8792      2.00000
    371       0.9035      2.00000
    372       0.9094      2.00000
    373       0.9630      2.00000
    374       0.9988      2.00000
    375       1.0129      2.00000
    376       1.0255      2.00000
    377       1.0521      2.00000
    378       1.0638      2.00000
    379       1.0788      2.00000
    380       1.0936      2.00000
    381       1.1180      2.00000
    382       1.1264      2.00000
    383       1.1325      2.00000
    384       1.1564      2.00000
    385       1.1718      2.00000
    386       1.1857      2.00000
    387       1.1977      2.00000
    388       1.2178      2.00000
    389       1.2411      2.00000
    390       1.2486      2.00000
    391       1.2583      2.00000
    392       1.2750      2.00000
    393       1.2887      2.00000
    394       1.3015      2.00000
    395       1.3261      2.00000
    396       1.3464      2.00000
    397       1.3622      2.00000
    398       1.4039      2.00000
    399       1.4329      2.00000
    400       1.4409      2.00000
    401       1.4474      2.00000
    402       1.4579      2.00000
    403       1.4649      2.00000
    404       1.4770      2.00000
    405       1.4816      2.00000
    406       1.4955      2.00000
    407       1.5070      2.00000
    408       1.5579      2.00000
    409       1.5625      2.00000
    410       1.5724      2.00000
    411       1.5752      2.00000
    412       1.5869      2.00000
    413       1.5979      2.00000
    414       1.6015      2.00000
    415       1.6484      2.00000
    416       1.6554      2.00000
    417       1.6719      2.00000
    418       1.6990      2.00000
    419       1.7136      2.00000
    420       1.7359      2.00000
    421       1.7491      2.00000
    422       1.7719      2.00000
    423       1.7859      2.00000
    424       1.8193      2.00000
    425       1.8245      2.00000
    426       1.8746      2.00000
    427       1.9064      2.00000
    428       1.9095      2.00000
    429       1.9193      2.00000
    430       1.9855      2.00000
    431       1.9881      2.00000
    432       2.0028      2.00000
    433       6.7592      0.00000
    434       7.5400      0.00000
    435       7.7102      0.00000
    436       8.0890      0.00000
    437       8.1469      0.00000
    438       8.1592      0.00000
    439       8.1941      0.00000
    440       8.3698      0.00000
    441       8.4307      0.00000
    442       8.4927      0.00000
    443       8.5285      0.00000
    444       8.5594      0.00000
    445       8.5600      0.00000
    446       8.5782      0.00000
    447       8.5854      0.00000
    448       8.6192      0.00000
    449       8.6395      0.00000
    450       8.6801      0.00000
    451       8.7041      0.00000
    452       8.7294      0.00000
    453       8.7535      0.00000
    454       8.7616      0.00000
    455       8.8355      0.00000
    456       8.8478      0.00000
    457       8.8830      0.00000
    458       8.9109      0.00000
    459       8.9183      0.00000
    460       8.9316      0.00000
    461       8.9358      0.00000
    462       8.9477      0.00000
    463       8.9678      0.00000
    464       8.9801      0.00000
    465       8.9937      0.00000
    466       9.0103      0.00000
    467       9.0243      0.00000
    468       9.0482      0.00000
    469       9.0729      0.00000
    470       9.1314      0.00000
    471       9.1532      0.00000
    472       9.1599      0.00000
    473       9.1905      0.00000
    474       9.2034      0.00000
    475       9.2167      0.00000
    476       9.2321      0.00000
    477       9.2591      0.00000
    478       9.2645      0.00000
    479       9.2843      0.00000
    480       9.2926      0.00000
    481       9.3005      0.00000
    482       9.3130      0.00000
    483       9.3147      0.00000
    484       9.3331      0.00000
    485       9.3565      0.00000
    486       9.3792      0.00000
    487       9.4060      0.00000
    488       9.4395      0.00000
    489       9.4449      0.00000
    490       9.4567      0.00000
    491       9.4606      0.00000
    492       9.4811      0.00000
    493       9.4836      0.00000
    494       9.5005      0.00000
    495       9.5071      0.00000
    496       9.5196      0.00000
    497       9.5274      0.00000
    498       9.5429      0.00000
    499       9.5812      0.00000
    500       9.5944      0.00000
    501       9.5997      0.00000
    502       9.6238      0.00000
    503       9.6327      0.00000
    504       9.6425      0.00000
    505       9.6544      0.00000
    506       9.6733      0.00000
    507       9.6812      0.00000
    508       9.6983      0.00000
    509       9.7054      0.00000
    510       9.7293      0.00000
    511       9.7433      0.00000
    512       9.7541      0.00000
    513       9.7641      0.00000
    514       9.7738      0.00000
    515       9.7892      0.00000
    516       9.8111      0.00000
    517       9.8182      0.00000
    518       9.8324      0.00000
    519       9.8448      0.00000
    520       9.8529      0.00000
    521       9.8853      0.00000
    522       9.8863      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2641      2.00000
      2     -36.2509      2.00000
      3     -36.2214      2.00000
      4     -36.1910      2.00000
      5     -36.1429      2.00000
      6     -36.1142      2.00000
      7     -36.1068      2.00000
      8     -36.0562      2.00000
      9     -35.9917      2.00000
     10     -35.9210      2.00000
     11     -35.8476      2.00000
     12     -35.8294      2.00000
     13     -35.8265      2.00000
     14     -35.8073      2.00000
     15     -35.7692      2.00000
     16     -35.7385      2.00000
     17     -35.7045      2.00000
     18     -35.6956      2.00000
     19     -35.6893      2.00000
     20     -35.6870      2.00000
     21     -35.6484      2.00000
     22     -35.5740      2.00000
     23     -35.5677      2.00000
     24     -35.5568      2.00000
     25     -35.5119      2.00000
     26     -35.5062      2.00000
     27     -35.4983      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4368      2.00000
     31     -19.3326      2.00000
     32     -18.6577      2.00000
     33     -18.5149      2.00000
     34     -18.4718      2.00000
     35     -18.3926      2.00000
     36     -18.3270      2.00000
     37     -18.3197      2.00000
     38     -18.2655      2.00000
     39     -18.2281      2.00000
     40     -18.1879      2.00000
     41     -18.1249      2.00000
     42     -18.0952      2.00000
     43     -18.0623      2.00000
     44     -18.0388      2.00000
     45     -18.0101      2.00000
     46     -18.0018      2.00000
     47     -17.9755      2.00000
     48     -17.9106      2.00000
     49     -17.8588      2.00000
     50     -17.6310      2.00000
     51     -17.5995      2.00000
     52     -17.5411      2.00000
     53     -17.4724      2.00000
     54     -17.4581      2.00000
     55     -17.4432      2.00000
     56     -17.4177      2.00000
     57     -17.3863      2.00000
     58     -17.3620      2.00000
     59     -17.3423      2.00000
     60     -17.3154      2.00000
     61     -17.3049      2.00000
     62     -17.2956      2.00000
     63     -17.2837      2.00000
     64     -17.2576      2.00000
     65     -17.2423      2.00000
     66     -17.2136      2.00000
     67     -17.2092      2.00000
     68     -17.1974      2.00000
     69     -17.1821      2.00000
     70     -17.1709      2.00000
     71     -17.1636      2.00000
     72     -17.1485      2.00000
     73     -17.1203      2.00000
     74     -17.1165      2.00000
     75     -17.1018      2.00000
     76     -17.0941      2.00000
     77     -17.0784      2.00000
     78     -17.0697      2.00000
     79     -17.0581      2.00000
     80     -17.0537      2.00000
     81     -17.0387      2.00000
     82     -17.0292      2.00000
     83     -17.0204      2.00000
     84     -17.0173      2.00000
     85     -16.9893      2.00000
     86     -16.9784      2.00000
     87     -16.9760      2.00000
     88     -16.9597      2.00000
     89     -16.9541      2.00000
     90     -16.9411      2.00000
     91     -16.9360      2.00000
     92     -16.9304      2.00000
     93     -16.9140      2.00000
     94     -16.8943      2.00000
     95     -16.8908      2.00000
     96     -16.8813      2.00000
     97     -16.8742      2.00000
     98     -16.8586      2.00000
     99     -16.8571      2.00000
    100     -16.8409      2.00000
    101     -16.8279      2.00000
    102     -16.8208      2.00000
    103     -16.8084      2.00000
    104     -16.8028      2.00000
    105     -16.7967      2.00000
    106     -16.7796      2.00000
    107     -16.7696      2.00000
    108     -16.7676      2.00000
    109     -16.7531      2.00000
    110     -16.7444      2.00000
    111     -16.7409      2.00000
    112     -16.7294      2.00000
    113     -16.7206      2.00000
    114     -16.7109      2.00000
    115     -16.7053      2.00000
    116     -16.7031      2.00000
    117     -16.6934      2.00000
    118     -16.6784      2.00000
    119     -16.6667      2.00000
    120     -16.6401      2.00000
    121     -16.6325      2.00000
    122     -16.6233      2.00000
    123     -16.6071      2.00000
    124     -16.5941      2.00000
    125     -16.5905      2.00000
    126     -16.5844      2.00000
    127     -16.5790      2.00000
    128     -16.5643      2.00000
    129     -16.5511      2.00000
    130     -16.5502      2.00000
    131     -16.5366      2.00000
    132     -16.5043      2.00000
    133     -16.4776      2.00000
    134     -16.4551      2.00000
    135     -16.4399      2.00000
    136     -16.4133      2.00000
    137     -16.3990      2.00000
    138     -16.3723      2.00000
    139     -16.3494      2.00000
    140     -15.7382      2.00000
    141     -15.6806      2.00000
    142     -15.6320      2.00000
    143     -15.6121      2.00000
    144     -15.5296      2.00000
    145     -15.4960      2.00000
    146     -15.4759      2.00000
    147     -15.4584      2.00000
    148     -15.4293      2.00000
    149     -15.4013      2.00000
    150     -15.3745      2.00000
    151     -15.3670      2.00000
    152     -15.3625      2.00000
    153     -15.3469      2.00000
    154     -15.3321      2.00000
    155     -15.3112      2.00000
    156     -15.2989      2.00000
    157     -15.2870      2.00000
    158     -15.2495      2.00000
    159     -15.2363      2.00000
    160     -15.2221      2.00000
    161     -15.2083      2.00000
    162     -15.1955      2.00000
    163     -15.1860      2.00000
    164     -15.1814      2.00000
    165     -15.1773      2.00000
    166     -15.1620      2.00000
    167     -15.1455      2.00000
    168     -15.1357      2.00000
    169     -15.1197      2.00000
    170     -15.0955      2.00000
    171     -15.0781      2.00000
    172     -15.0761      2.00000
    173     -15.0548      2.00000
    174     -15.0480      2.00000
    175     -15.0392      2.00000
    176     -15.0190      2.00000
    177     -15.0095      2.00000
    178     -14.9884      2.00000
    179     -14.9779      2.00000
    180     -14.9613      2.00000
    181     -14.9348      2.00000
    182     -14.9217      2.00000
    183     -14.9187      2.00000
    184     -14.8983      2.00000
    185     -14.8889      2.00000
    186     -14.8712      2.00000
    187     -14.8582      2.00000
    188     -14.8455      2.00000
    189     -14.8293      2.00000
    190     -14.7995      2.00000
    191     -14.7768      2.00000
    192     -14.7620      2.00000
    193     -14.7401      2.00000
    194     -14.7144      2.00000
    195     -14.6361      2.00000
    196     -14.5889      2.00000
    197     -14.5263      2.00000
    198     -14.4639      2.00000
    199      -7.2295      2.00000
    200      -5.4098      2.00000
    201      -5.2916      2.00000
    202      -5.2091      2.00000
    203      -5.1046      2.00000
    204      -5.0645      2.00000
    205      -5.0079      2.00000
    206      -4.9815      2.00000
    207      -4.9645      2.00000
    208      -4.9273      2.00000
    209      -4.8855      2.00000
    210      -4.8067      2.00000
    211      -4.7948      2.00000
    212      -4.7537      2.00000
    213      -4.7044      2.00000
    214      -4.6805      2.00000
    215      -4.6629      2.00000
    216      -4.6081      2.00000
    217      -4.5409      2.00000
    218      -3.7631      2.00000
    219      -3.4170      2.00000
    220      -3.3938      2.00000
    221      -3.2748      2.00000
    222      -3.2007      2.00000
    223      -3.1329      2.00000
    224      -3.1142      2.00000
    225      -3.0926      2.00000
    226      -3.0701      2.00000
    227      -3.0570      2.00000
    228      -3.0116      2.00000
    229      -2.9857      2.00000
    230      -2.9654      2.00000
    231      -2.9594      2.00000
    232      -2.9279      2.00000
    233      -2.9216      2.00000
    234      -2.8968      2.00000
    235      -2.8584      2.00000
    236      -2.8027      2.00000
    237      -2.7918      2.00000
    238      -2.7760      2.00000
    239      -2.7691      2.00000
    240      -2.7549      2.00000
    241      -2.7397      2.00000
    242      -2.7326      2.00000
    243      -2.7157      2.00000
    244      -2.7003      2.00000
    245      -2.6837      2.00000
    246      -2.6677      2.00000
    247      -2.6496      2.00000
    248      -2.6388      2.00000
    249      -2.6284      2.00000
    250      -2.5929      2.00000
    251      -2.5905      2.00000
    252      -2.5757      2.00000
    253      -2.5576      2.00000
    254      -2.5367      2.00000
    255      -2.5167      2.00000
    256      -2.4958      2.00000
    257      -2.4867      2.00000
    258      -2.4614      2.00000
    259      -2.4459      2.00000
    260      -2.3994      2.00000
    261      -2.3835      2.00000
    262      -2.3729      2.00000
    263      -2.3477      2.00000
    264      -2.3345      2.00000
    265      -2.2826      2.00000
    266      -2.2702      2.00000
    267      -2.2356      2.00000
    268      -2.2244      2.00000
    269      -2.2027      2.00000
    270      -2.1759      2.00000
    271      -2.1493      2.00000
    272      -2.1270      2.00000
    273      -2.1202      2.00000
    274      -2.0937      2.00000
    275      -2.0582      2.00000
    276      -1.9768      2.00000
    277      -1.8232      2.00000
    278      -1.6584      2.00000
    279      -1.1989      2.00000
    280      -1.1471      2.00000
    281      -1.0729      2.00000
    282      -1.0528      2.00000
    283      -0.9769      2.00000
    284      -0.9704      2.00000
    285      -0.9424      2.00000
    286      -0.8627      2.00000
    287      -0.8369      2.00000
    288      -0.8191      2.00000
    289      -0.7969      2.00000
    290      -0.7766      2.00000
    291      -0.7486      2.00000
    292      -0.7352      2.00000
    293      -0.7202      2.00000
    294      -0.7042      2.00000
    295      -0.6928      2.00000
    296      -0.6708      2.00000
    297      -0.6552      2.00000
    298      -0.6385      2.00000
    299      -0.6127      2.00000
    300      -0.6031      2.00000
    301      -0.5977      2.00000
    302      -0.5645      2.00000
    303      -0.5486      2.00000
    304      -0.5382      2.00000
    305      -0.4968      2.00000
    306      -0.4916      2.00000
    307      -0.4696      2.00000
    308      -0.4540      2.00000
    309      -0.4350      2.00000
    310      -0.4212      2.00000
    311      -0.3945      2.00000
    312      -0.3700      2.00000
    313      -0.3637      2.00000
    314      -0.3549      2.00000
    315      -0.3419      2.00000
    316      -0.3340      2.00000
    317      -0.3064      2.00000
    318      -0.2999      2.00000
    319      -0.2915      2.00000
    320      -0.2852      2.00000
    321      -0.2615      2.00000
    322      -0.2363      2.00000
    323      -0.2270      2.00000
    324      -0.2247      2.00000
    325      -0.2103      2.00000
    326      -0.1926      2.00000
    327      -0.1764      2.00000
    328      -0.1483      2.00000
    329      -0.1445      2.00000
    330      -0.1257      2.00000
    331      -0.1188      2.00000
    332      -0.1076      2.00000
    333      -0.0698      2.00000
    334      -0.0605      2.00000
    335      -0.0442      2.00000
    336      -0.0034      2.00000
    337       0.0123      2.00000
    338       0.0155      2.00000
    339       0.0411      2.00000
    340       0.0503      2.00000
    341       0.0647      2.00000
    342       0.0892      2.00000
    343       0.0977      2.00000
    344       0.1247      2.00000
    345       0.1599      2.00000
    346       0.1741      2.00000
    347       0.2006      2.00000
    348       0.2214      2.00000
    349       0.2294      2.00000
    350       0.2451      2.00000
    351       0.2538      2.00000
    352       0.2821      2.00000
    353       0.3034      2.00000
    354       0.3322      2.00000
    355       0.3436      2.00000
    356       0.3745      2.00000
    357       0.4126      2.00000
    358       0.4234      2.00000
    359       0.4561      2.00000
    360       0.4709      2.00000
    361       0.4888      2.00000
    362       0.5270      2.00000
    363       0.5494      2.00000
    364       0.5658      2.00000
    365       0.6424      2.00000
    366       0.6774      2.00000
    367       0.6959      2.00000
    368       0.7163      2.00000
    369       0.7412      2.00000
    370       0.8028      2.00000
    371       0.8697      2.00000
    372       0.9095      2.00000
    373       0.9535      2.00000
    374       0.9815      2.00000
    375       1.0022      2.00000
    376       1.0376      2.00000
    377       1.0703      2.00000
    378       1.0886      2.00000
    379       1.1045      2.00000
    380       1.1151      2.00000
    381       1.1345      2.00000
    382       1.1611      2.00000
    383       1.1731      2.00000
    384       1.1798      2.00000
    385       1.2171      2.00000
    386       1.2245      2.00000
    387       1.2394      2.00000
    388       1.2479      2.00000
    389       1.2541      2.00000
    390       1.2659      2.00000
    391       1.2930      2.00000
    392       1.3023      2.00000
    393       1.3120      2.00000
    394       1.3165      2.00000
    395       1.3354      2.00000
    396       1.3579      2.00000
    397       1.3646      2.00000
    398       1.3936      2.00000
    399       1.3988      2.00000
    400       1.4159      2.00000
    401       1.4388      2.00000
    402       1.4406      2.00000
    403       1.4665      2.00000
    404       1.4729      2.00000
    405       1.4744      2.00000
    406       1.4904      2.00000
    407       1.5086      2.00000
    408       1.5148      2.00000
    409       1.5260      2.00000
    410       1.5370      2.00000
    411       1.5560      2.00000
    412       1.5699      2.00000
    413       1.5882      2.00000
    414       1.6018      2.00000
    415       1.6155      2.00000
    416       1.6228      2.00000
    417       1.6484      2.00000
    418       1.6594      2.00000
    419       1.6888      2.00000
    420       1.7079      2.00000
    421       1.7176      2.00000
    422       1.7348      2.00000
    423       1.7617      2.00000
    424       1.7757      2.00000
    425       1.7885      2.00000
    426       1.8069      2.00000
    427       1.8336      2.00000
    428       1.8795      2.00000
    429       1.9284      2.00000
    430       1.9579      2.00000
    431       1.9926      2.00000
    432       2.0388      2.00000
    433       7.1359      0.00000
    434       7.9012      0.00000
    435       7.9764      0.00000
    436       8.0637      0.00000
    437       8.1055      0.00000
    438       8.1809      0.00000
    439       8.2348      0.00000
    440       8.2970      0.00000
    441       8.3841      0.00000
    442       8.4596      0.00000
    443       8.4789      0.00000
    444       8.4917      0.00000
    445       8.5394      0.00000
    446       8.5663      0.00000
    447       8.5971      0.00000
    448       8.6028      0.00000
    449       8.6488      0.00000
    450       8.6840      0.00000
    451       8.7153      0.00000
    452       8.7295      0.00000
    453       8.7557      0.00000
    454       8.7963      0.00000
    455       8.8198      0.00000
    456       8.8281      0.00000
    457       8.8617      0.00000
    458       8.8789      0.00000
    459       8.8961      0.00000
    460       8.9112      0.00000
    461       8.9483      0.00000
    462       8.9729      0.00000
    463       9.0033      0.00000
    464       9.0134      0.00000
    465       9.0247      0.00000
    466       9.0286      0.00000
    467       9.0897      0.00000
    468       9.0940      0.00000
    469       9.1187      0.00000
    470       9.1302      0.00000
    471       9.1470      0.00000
    472       9.1667      0.00000
    473       9.1737      0.00000
    474       9.1965      0.00000
    475       9.2058      0.00000
    476       9.2208      0.00000
    477       9.2294      0.00000
    478       9.2545      0.00000
    479       9.2666      0.00000
    480       9.2777      0.00000
    481       9.2926      0.00000
    482       9.3127      0.00000
    483       9.3193      0.00000
    484       9.3369      0.00000
    485       9.3573      0.00000
    486       9.3656      0.00000
    487       9.3801      0.00000
    488       9.3934      0.00000
    489       9.3997      0.00000
    490       9.4108      0.00000
    491       9.4185      0.00000
    492       9.4440      0.00000
    493       9.4568      0.00000
    494       9.4638      0.00000
    495       9.4816      0.00000
    496       9.5144      0.00000
    497       9.5230      0.00000
    498       9.5373      0.00000
    499       9.5447      0.00000
    500       9.5605      0.00000
    501       9.5720      0.00000
    502       9.5875      0.00000
    503       9.6035      0.00000
    504       9.6079      0.00000
    505       9.6141      0.00000
    506       9.6357      0.00000
    507       9.6484      0.00000
    508       9.6664      0.00000
    509       9.6771      0.00000
    510       9.6872      0.00000
    511       9.7075      0.00000
    512       9.7172      0.00000
    513       9.7282      0.00000
    514       9.7435      0.00000
    515       9.7636      0.00000
    516       9.7681      0.00000
    517       9.7929      0.00000
    518       9.8179      0.00000
    519       9.8260      0.00000
    520       9.8290      0.00000
    521       9.8477      0.00000
    522       9.8846      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2641      2.00000
      2     -36.2509      2.00000
      3     -36.2214      2.00000
      4     -36.1910      2.00000
      5     -36.1429      2.00000
      6     -36.1142      2.00000
      7     -36.1068      2.00000
      8     -36.0562      2.00000
      9     -35.9917      2.00000
     10     -35.9210      2.00000
     11     -35.8476      2.00000
     12     -35.8293      2.00000
     13     -35.8265      2.00000
     14     -35.8073      2.00000
     15     -35.7692      2.00000
     16     -35.7385      2.00000
     17     -35.7045      2.00000
     18     -35.6956      2.00000
     19     -35.6893      2.00000
     20     -35.6870      2.00000
     21     -35.6484      2.00000
     22     -35.5740      2.00000
     23     -35.5677      2.00000
     24     -35.5568      2.00000
     25     -35.5119      2.00000
     26     -35.5062      2.00000
     27     -35.4983      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4368      2.00000
     31     -19.3318      2.00000
     32     -18.6529      2.00000
     33     -18.5432      2.00000
     34     -18.4504      2.00000
     35     -18.3766      2.00000
     36     -18.3465      2.00000
     37     -18.3315      2.00000
     38     -18.2493      2.00000
     39     -18.2255      2.00000
     40     -18.1913      2.00000
     41     -18.1324      2.00000
     42     -18.0955      2.00000
     43     -18.0537      2.00000
     44     -18.0330      2.00000
     45     -18.0110      2.00000
     46     -17.9983      2.00000
     47     -17.9787      2.00000
     48     -17.9225      2.00000
     49     -17.8536      2.00000
     50     -17.6228      2.00000
     51     -17.6009      2.00000
     52     -17.5350      2.00000
     53     -17.4685      2.00000
     54     -17.4577      2.00000
     55     -17.4388      2.00000
     56     -17.4239      2.00000
     57     -17.3863      2.00000
     58     -17.3670      2.00000
     59     -17.3377      2.00000
     60     -17.3185      2.00000
     61     -17.3064      2.00000
     62     -17.3039      2.00000
     63     -17.2770      2.00000
     64     -17.2587      2.00000
     65     -17.2389      2.00000
     66     -17.2218      2.00000
     67     -17.2093      2.00000
     68     -17.1927      2.00000
     69     -17.1907      2.00000
     70     -17.1812      2.00000
     71     -17.1611      2.00000
     72     -17.1356      2.00000
     73     -17.1160      2.00000
     74     -17.1135      2.00000
     75     -17.1037      2.00000
     76     -17.0941      2.00000
     77     -17.0803      2.00000
     78     -17.0672      2.00000
     79     -17.0627      2.00000
     80     -17.0533      2.00000
     81     -17.0427      2.00000
     82     -17.0250      2.00000
     83     -17.0143      2.00000
     84     -17.0108      2.00000
     85     -16.9947      2.00000
     86     -16.9875      2.00000
     87     -16.9794      2.00000
     88     -16.9722      2.00000
     89     -16.9596      2.00000
     90     -16.9547      2.00000
     91     -16.9366      2.00000
     92     -16.9286      2.00000
     93     -16.9048      2.00000
     94     -16.8918      2.00000
     95     -16.8823      2.00000
     96     -16.8784      2.00000
     97     -16.8680      2.00000
     98     -16.8592      2.00000
     99     -16.8489      2.00000
    100     -16.8387      2.00000
    101     -16.8300      2.00000
    102     -16.8161      2.00000
    103     -16.8080      2.00000
    104     -16.8012      2.00000
    105     -16.7960      2.00000
    106     -16.7846      2.00000
    107     -16.7774      2.00000
    108     -16.7678      2.00000
    109     -16.7574      2.00000
    110     -16.7533      2.00000
    111     -16.7440      2.00000
    112     -16.7377      2.00000
    113     -16.7156      2.00000
    114     -16.7093      2.00000
    115     -16.7070      2.00000
    116     -16.7019      2.00000
    117     -16.6906      2.00000
    118     -16.6743      2.00000
    119     -16.6631      2.00000
    120     -16.6379      2.00000
    121     -16.6311      2.00000
    122     -16.6244      2.00000
    123     -16.6074      2.00000
    124     -16.5942      2.00000
    125     -16.5882      2.00000
    126     -16.5846      2.00000
    127     -16.5785      2.00000
    128     -16.5625      2.00000
    129     -16.5532      2.00000
    130     -16.5483      2.00000
    131     -16.5350      2.00000
    132     -16.5018      2.00000
    133     -16.4793      2.00000
    134     -16.4581      2.00000
    135     -16.4407      2.00000
    136     -16.4098      2.00000
    137     -16.3995      2.00000
    138     -16.3765      2.00000
    139     -16.3465      2.00000
    140     -15.7209      2.00000
    141     -15.6851      2.00000
    142     -15.6259      2.00000
    143     -15.6105      2.00000
    144     -15.5314      2.00000
    145     -15.5000      2.00000
    146     -15.4900      2.00000
    147     -15.4504      2.00000
    148     -15.4271      2.00000
    149     -15.4016      2.00000
    150     -15.3852      2.00000
    151     -15.3719      2.00000
    152     -15.3615      2.00000
    153     -15.3481      2.00000
    154     -15.3312      2.00000
    155     -15.3176      2.00000
    156     -15.2953      2.00000
    157     -15.2833      2.00000
    158     -15.2515      2.00000
    159     -15.2431      2.00000
    160     -15.2148      2.00000
    161     -15.2062      2.00000
    162     -15.1923      2.00000
    163     -15.1868      2.00000
    164     -15.1847      2.00000
    165     -15.1731      2.00000
    166     -15.1548      2.00000
    167     -15.1490      2.00000
    168     -15.1390      2.00000
    169     -15.1143      2.00000
    170     -15.1011      2.00000
    171     -15.0916      2.00000
    172     -15.0718      2.00000
    173     -15.0559      2.00000
    174     -15.0482      2.00000
    175     -15.0361      2.00000
    176     -15.0108      2.00000
    177     -15.0015      2.00000
    178     -14.9903      2.00000
    179     -14.9773      2.00000
    180     -14.9576      2.00000
    181     -14.9402      2.00000
    182     -14.9252      2.00000
    183     -14.9133      2.00000
    184     -14.9010      2.00000
    185     -14.8950      2.00000
    186     -14.8688      2.00000
    187     -14.8580      2.00000
    188     -14.8433      2.00000
    189     -14.8355      2.00000
    190     -14.7941      2.00000
    191     -14.7732      2.00000
    192     -14.7666      2.00000
    193     -14.7401      2.00000
    194     -14.7143      2.00000
    195     -14.6365      2.00000
    196     -14.5898      2.00000
    197     -14.5260      2.00000
    198     -14.4639      2.00000
    199      -7.2293      2.00000
    200      -5.3868      2.00000
    201      -5.2839      2.00000
    202      -5.2485      2.00000
    203      -5.1112      2.00000
    204      -5.0588      2.00000
    205      -5.0141      2.00000
    206      -4.9739      2.00000
    207      -4.9484      2.00000
    208      -4.9351      2.00000
    209      -4.8888      2.00000
    210      -4.8038      2.00000
    211      -4.7953      2.00000
    212      -4.7507      2.00000
    213      -4.7013      2.00000
    214      -4.6792      2.00000
    215      -4.6655      2.00000
    216      -4.6110      2.00000
    217      -4.5412      2.00000
    218      -3.6888      2.00000
    219      -3.4938      2.00000
    220      -3.3768      2.00000
    221      -3.2650      2.00000
    222      -3.2365      2.00000
    223      -3.1347      2.00000
    224      -3.1209      2.00000
    225      -3.0962      2.00000
    226      -3.0593      2.00000
    227      -3.0502      2.00000
    228      -3.0101      2.00000
    229      -2.9906      2.00000
    230      -2.9689      2.00000
    231      -2.9675      2.00000
    232      -2.9604      2.00000
    233      -2.9103      2.00000
    234      -2.8914      2.00000
    235      -2.8771      2.00000
    236      -2.8036      2.00000
    237      -2.7925      2.00000
    238      -2.7836      2.00000
    239      -2.7473      2.00000
    240      -2.7427      2.00000
    241      -2.7294      2.00000
    242      -2.7180      2.00000
    243      -2.7122      2.00000
    244      -2.7008      2.00000
    245      -2.6908      2.00000
    246      -2.6800      2.00000
    247      -2.6603      2.00000
    248      -2.6440      2.00000
    249      -2.6212      2.00000
    250      -2.6105      2.00000
    251      -2.5939      2.00000
    252      -2.5608      2.00000
    253      -2.5501      2.00000
    254      -2.5408      2.00000
    255      -2.5176      2.00000
    256      -2.4971      2.00000
    257      -2.4809      2.00000
    258      -2.4594      2.00000
    259      -2.4446      2.00000
    260      -2.3972      2.00000
    261      -2.3915      2.00000
    262      -2.3778      2.00000
    263      -2.3404      2.00000
    264      -2.3336      2.00000
    265      -2.2952      2.00000
    266      -2.2721      2.00000
    267      -2.2277      2.00000
    268      -2.2189      2.00000
    269      -2.1891      2.00000
    270      -2.1807      2.00000
    271      -2.1488      2.00000
    272      -2.1287      2.00000
    273      -2.1032      2.00000
    274      -2.0910      2.00000
    275      -2.0595      2.00000
    276      -1.9770      2.00000
    277      -1.8105      2.00000
    278      -1.6579      2.00000
    279      -1.1977      2.00000
    280      -1.1476      2.00000
    281      -1.0770      2.00000
    282      -1.0556      2.00000
    283      -0.9868      2.00000
    284      -0.9457      2.00000
    285      -0.9365      2.00000
    286      -0.8899      2.00000
    287      -0.8490      2.00000
    288      -0.8173      2.00000
    289      -0.7968      2.00000
    290      -0.7760      2.00000
    291      -0.7440      2.00000
    292      -0.7293      2.00000
    293      -0.7179      2.00000
    294      -0.7042      2.00000
    295      -0.6825      2.00000
    296      -0.6602      2.00000
    297      -0.6460      2.00000
    298      -0.6386      2.00000
    299      -0.6257      2.00000
    300      -0.6137      2.00000
    301      -0.5847      2.00000
    302      -0.5605      2.00000
    303      -0.5363      2.00000
    304      -0.5355      2.00000
    305      -0.5322      2.00000
    306      -0.4847      2.00000
    307      -0.4728      2.00000
    308      -0.4609      2.00000
    309      -0.4426      2.00000
    310      -0.4306      2.00000
    311      -0.3968      2.00000
    312      -0.3896      2.00000
    313      -0.3664      2.00000
    314      -0.3537      2.00000
    315      -0.3401      2.00000
    316      -0.3199      2.00000
    317      -0.3128      2.00000
    318      -0.2994      2.00000
    319      -0.2883      2.00000
    320      -0.2680      2.00000
    321      -0.2640      2.00000
    322      -0.2333      2.00000
    323      -0.2300      2.00000
    324      -0.2227      2.00000
    325      -0.2075      2.00000
    326      -0.2010      2.00000
    327      -0.1723      2.00000
    328      -0.1554      2.00000
    329      -0.1387      2.00000
    330      -0.1277      2.00000
    331      -0.1135      2.00000
    332      -0.0968      2.00000
    333      -0.0674      2.00000
    334      -0.0550      2.00000
    335      -0.0261      2.00000
    336      -0.0091      2.00000
    337      -0.0022      2.00000
    338       0.0125      2.00000
    339       0.0345      2.00000
    340       0.0526      2.00000
    341       0.0633      2.00000
    342       0.0778      2.00000
    343       0.0962      2.00000
    344       0.1355      2.00000
    345       0.1680      2.00000
    346       0.1730      2.00000
    347       0.1898      2.00000
    348       0.2141      2.00000
    349       0.2273      2.00000
    350       0.2523      2.00000
    351       0.2535      2.00000
    352       0.2827      2.00000
    353       0.3048      2.00000
    354       0.3299      2.00000
    355       0.3403      2.00000
    356       0.3817      2.00000
    357       0.4063      2.00000
    358       0.4230      2.00000
    359       0.4495      2.00000
    360       0.4772      2.00000
    361       0.4861      2.00000
    362       0.5173      2.00000
    363       0.5506      2.00000
    364       0.5660      2.00000
    365       0.6392      2.00000
    366       0.6757      2.00000
    367       0.6937      2.00000
    368       0.7201      2.00000
    369       0.7400      2.00000
    370       0.8025      2.00000
    371       0.8846      2.00000
    372       0.9235      2.00000
    373       0.9563      2.00000
    374       0.9884      2.00000
    375       1.0201      2.00000
    376       1.0543      2.00000
    377       1.0670      2.00000
    378       1.0847      2.00000
    379       1.0968      2.00000
    380       1.1115      2.00000
    381       1.1199      2.00000
    382       1.1518      2.00000
    383       1.1735      2.00000
    384       1.2016      2.00000
    385       1.2065      2.00000
    386       1.2175      2.00000
    387       1.2309      2.00000
    388       1.2440      2.00000
    389       1.2561      2.00000
    390       1.2666      2.00000
    391       1.2804      2.00000
    392       1.2970      2.00000
    393       1.3178      2.00000
    394       1.3316      2.00000
    395       1.3482      2.00000
    396       1.3549      2.00000
    397       1.3766      2.00000
    398       1.3881      2.00000
    399       1.4040      2.00000
    400       1.4176      2.00000
    401       1.4392      2.00000
    402       1.4455      2.00000
    403       1.4465      2.00000
    404       1.4653      2.00000
    405       1.4800      2.00000
    406       1.4946      2.00000
    407       1.5009      2.00000
    408       1.5093      2.00000
    409       1.5182      2.00000
    410       1.5299      2.00000
    411       1.5558      2.00000
    412       1.5740      2.00000
    413       1.5968      2.00000
    414       1.6054      2.00000
    415       1.6156      2.00000
    416       1.6229      2.00000
    417       1.6419      2.00000
    418       1.6697      2.00000
    419       1.6859      2.00000
    420       1.7106      2.00000
    421       1.7232      2.00000
    422       1.7330      2.00000
    423       1.7535      2.00000
    424       1.7797      2.00000
    425       1.7965      2.00000
    426       1.8082      2.00000
    427       1.8312      2.00000
    428       1.8785      2.00000
    429       1.9281      2.00000
    430       1.9581      2.00000
    431       1.9929      2.00000
    432       2.0375      2.00000
    433       7.1382      0.00000
    434       7.8529      0.00000
    435       7.9752      0.00000
    436       8.0717      0.00000
    437       8.1088      0.00000
    438       8.1782      0.00000
    439       8.2529      0.00000
    440       8.2947      0.00000
    441       8.3942      0.00000
    442       8.4515      0.00000
    443       8.4723      0.00000
    444       8.4849      0.00000
    445       8.5296      0.00000
    446       8.5764      0.00000
    447       8.6202      0.00000
    448       8.6243      0.00000
    449       8.6582      0.00000
    450       8.6886      0.00000
    451       8.7270      0.00000
    452       8.7519      0.00000
    453       8.7678      0.00000
    454       8.7847      0.00000
    455       8.8129      0.00000
    456       8.8330      0.00000
    457       8.8713      0.00000
    458       8.8848      0.00000
    459       8.9105      0.00000
    460       8.9268      0.00000
    461       8.9406      0.00000
    462       8.9541      0.00000
    463       8.9954      0.00000
    464       9.0088      0.00000
    465       9.0277      0.00000
    466       9.0296      0.00000
    467       9.0612      0.00000
    468       9.0973      0.00000
    469       9.1091      0.00000
    470       9.1359      0.00000
    471       9.1483      0.00000
    472       9.1589      0.00000
    473       9.1680      0.00000
    474       9.1898      0.00000
    475       9.1975      0.00000
    476       9.2161      0.00000
    477       9.2244      0.00000
    478       9.2360      0.00000
    479       9.2664      0.00000
    480       9.2795      0.00000
    481       9.2935      0.00000
    482       9.3022      0.00000
    483       9.3206      0.00000
    484       9.3425      0.00000
    485       9.3526      0.00000
    486       9.3595      0.00000
    487       9.3695      0.00000
    488       9.3811      0.00000
    489       9.4071      0.00000
    490       9.4211      0.00000
    491       9.4299      0.00000
    492       9.4451      0.00000
    493       9.4577      0.00000
    494       9.4799      0.00000
    495       9.4996      0.00000
    496       9.5171      0.00000
    497       9.5228      0.00000
    498       9.5359      0.00000
    499       9.5433      0.00000
    500       9.5557      0.00000
    501       9.5730      0.00000
    502       9.5829      0.00000
    503       9.5977      0.00000
    504       9.6041      0.00000
    505       9.6178      0.00000
    506       9.6302      0.00000
    507       9.6493      0.00000
    508       9.6665      0.00000
    509       9.6690      0.00000
    510       9.6850      0.00000
    511       9.6940      0.00000
    512       9.7165      0.00000
    513       9.7312      0.00000
    514       9.7387      0.00000
    515       9.7461      0.00000
    516       9.7695      0.00000
    517       9.8138      0.00000
    518       9.8177      0.00000
    519       9.8299      0.00000
    520       9.8456      0.00000
    521       9.8606      0.00000
    522       9.8751      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2641      2.00000
      2     -36.2509      2.00000
      3     -36.2214      2.00000
      4     -36.1910      2.00000
      5     -36.1429      2.00000
      6     -36.1142      2.00000
      7     -36.1068      2.00000
      8     -36.0562      2.00000
      9     -35.9917      2.00000
     10     -35.9210      2.00000
     11     -35.8476      2.00000
     12     -35.8294      2.00000
     13     -35.8265      2.00000
     14     -35.8073      2.00000
     15     -35.7692      2.00000
     16     -35.7385      2.00000
     17     -35.7045      2.00000
     18     -35.6956      2.00000
     19     -35.6893      2.00000
     20     -35.6870      2.00000
     21     -35.6484      2.00000
     22     -35.5740      2.00000
     23     -35.5677      2.00000
     24     -35.5568      2.00000
     25     -35.5119      2.00000
     26     -35.5062      2.00000
     27     -35.4983      2.00000
     28     -35.4502      2.00000
     29     -35.4448      2.00000
     30     -35.4368      2.00000
     31     -19.3305      2.00000
     32     -18.6464      2.00000
     33     -18.5488      2.00000
     34     -18.4531      2.00000
     35     -18.3972      2.00000
     36     -18.3376      2.00000
     37     -18.3038      2.00000
     38     -18.2674      2.00000
     39     -18.2179      2.00000
     40     -18.2005      2.00000
     41     -18.1370      2.00000
     42     -18.0944      2.00000
     43     -18.0407      2.00000
     44     -18.0344      2.00000
     45     -18.0158      2.00000
     46     -18.0074      2.00000
     47     -17.9814      2.00000
     48     -17.9180      2.00000
     49     -17.8540      2.00000
     50     -17.6364      2.00000
     51     -17.5916      2.00000
     52     -17.4866      2.00000
     53     -17.4714      2.00000
     54     -17.4601      2.00000
     55     -17.4460      2.00000
     56     -17.4316      2.00000
     57     -17.3844      2.00000
     58     -17.3709      2.00000
     59     -17.3425      2.00000
     60     -17.3343      2.00000
     61     -17.3181      2.00000
     62     -17.2932      2.00000
     63     -17.2779      2.00000
     64     -17.2484      2.00000
     65     -17.2342      2.00000
     66     -17.2240      2.00000
     67     -17.2108      2.00000
     68     -17.1911      2.00000
     69     -17.1884      2.00000
     70     -17.1665      2.00000
     71     -17.1644      2.00000
     72     -17.1542      2.00000
     73     -17.1382      2.00000
     74     -17.1224      2.00000
     75     -17.1022      2.00000
     76     -17.0861      2.00000
     77     -17.0774      2.00000
     78     -17.0661      2.00000
     79     -17.0610      2.00000
     80     -17.0426      2.00000
     81     -17.0368      2.00000
     82     -17.0247      2.00000
     83     -17.0207      2.00000
     84     -16.9983      2.00000
     85     -16.9864      2.00000
     86     -16.9820      2.00000
     87     -16.9774      2.00000
     88     -16.9681      2.00000
     89     -16.9550      2.00000
     90     -16.9465      2.00000
     91     -16.9402      2.00000
     92     -16.9241      2.00000
     93     -16.9196      2.00000
     94     -16.9176      2.00000
     95     -16.8842      2.00000
     96     -16.8814      2.00000
     97     -16.8684      2.00000
     98     -16.8594      2.00000
     99     -16.8472      2.00000
    100     -16.8401      2.00000
    101     -16.8349      2.00000
    102     -16.8227      2.00000
    103     -16.8077      2.00000
    104     -16.7991      2.00000
    105     -16.7870      2.00000
    106     -16.7818      2.00000
    107     -16.7733      2.00000
    108     -16.7694      2.00000
    109     -16.7556      2.00000
    110     -16.7507      2.00000
    111     -16.7416      2.00000
    112     -16.7351      2.00000
    113     -16.7192      2.00000
    114     -16.7106      2.00000
    115     -16.7065      2.00000
    116     -16.7002      2.00000
    117     -16.6855      2.00000
    118     -16.6739      2.00000
    119     -16.6676      2.00000
    120     -16.6418      2.00000
    121     -16.6300      2.00000
    122     -16.6255      2.00000
    123     -16.6072      2.00000
    124     -16.5983      2.00000
    125     -16.5912      2.00000
    126     -16.5841      2.00000
    127     -16.5774      2.00000
    128     -16.5635      2.00000
    129     -16.5519      2.00000
    130     -16.5492      2.00000
    131     -16.5358      2.00000
    132     -16.5025      2.00000
    133     -16.4786      2.00000
    134     -16.4543      2.00000
    135     -16.4396      2.00000
    136     -16.4104      2.00000
    137     -16.4012      2.00000
    138     -16.3742      2.00000
    139     -16.3481      2.00000
    140     -15.7374      2.00000
    141     -15.6746      2.00000
    142     -15.6371      2.00000
    143     -15.5839      2.00000
    144     -15.5326      2.00000
    145     -15.4891      2.00000
    146     -15.4845      2.00000
    147     -15.4543      2.00000
    148     -15.4456      2.00000
    149     -15.4054      2.00000
    150     -15.3919      2.00000
    151     -15.3765      2.00000
    152     -15.3422      2.00000
    153     -15.3389      2.00000
    154     -15.3232      2.00000
    155     -15.3165      2.00000
    156     -15.3089      2.00000
    157     -15.2829      2.00000
    158     -15.2498      2.00000
    159     -15.2391      2.00000
    160     -15.2171      2.00000
    161     -15.2127      2.00000
    162     -15.2010      2.00000
    163     -15.1907      2.00000
    164     -15.1757      2.00000
    165     -15.1734      2.00000
    166     -15.1626      2.00000
    167     -15.1483      2.00000
    168     -15.1350      2.00000
    169     -15.1090      2.00000
    170     -15.0950      2.00000
    171     -15.0882      2.00000
    172     -15.0801      2.00000
    173     -15.0524      2.00000
    174     -15.0495      2.00000
    175     -15.0434      2.00000
    176     -15.0108      2.00000
    177     -15.0040      2.00000
    178     -14.9912      2.00000
    179     -14.9778      2.00000
    180     -14.9572      2.00000
    181     -14.9386      2.00000
    182     -14.9253      2.00000
    183     -14.9126      2.00000
    184     -14.8966      2.00000
    185     -14.8902      2.00000
    186     -14.8734      2.00000
    187     -14.8575      2.00000
    188     -14.8437      2.00000
    189     -14.8319      2.00000
    190     -14.7988      2.00000
    191     -14.7747      2.00000
    192     -14.7638      2.00000
    193     -14.7409      2.00000
    194     -14.7149      2.00000
    195     -14.6409      2.00000
    196     -14.5909      2.00000
    197     -14.5259      2.00000
    198     -14.4642      2.00000
    199      -7.2293      2.00000
    200      -5.3976      2.00000
    201      -5.3045      2.00000
    202      -5.2052      2.00000
    203      -5.1098      2.00000
    204      -5.0622      2.00000
    205      -4.9987      2.00000
    206      -4.9847      2.00000
    207      -4.9591      2.00000
    208      -4.9318      2.00000
    209      -4.8870      2.00000
    210      -4.8037      2.00000
    211      -4.7910      2.00000
    212      -4.7572      2.00000
    213      -4.7062      2.00000
    214      -4.6811      2.00000
    215      -4.6623      2.00000
    216      -4.6064      2.00000
    217      -4.5413      2.00000
    218      -3.6696      2.00000
    219      -3.4980      2.00000
    220      -3.3719      2.00000
    221      -3.2553      2.00000
    222      -3.2247      2.00000
    223      -3.1322      2.00000
    224      -3.1202      2.00000
    225      -3.0817      2.00000
    226      -3.0624      2.00000
    227      -3.0404      2.00000
    228      -3.0099      2.00000
    229      -2.9815      2.00000
    230      -2.9666      2.00000
    231      -2.9625      2.00000
    232      -2.9422      2.00000
    233      -2.9320      2.00000
    234      -2.8915      2.00000
    235      -2.8650      2.00000
    236      -2.8454      2.00000
    237      -2.8008      2.00000
    238      -2.7868      2.00000
    239      -2.7631      2.00000
    240      -2.7449      2.00000
    241      -2.7348      2.00000
    242      -2.7309      2.00000
    243      -2.7181      2.00000
    244      -2.7159      2.00000
    245      -2.6829      2.00000
    246      -2.6679      2.00000
    247      -2.6551      2.00000
    248      -2.6308      2.00000
    249      -2.6266      2.00000
    250      -2.6050      2.00000
    251      -2.5929      2.00000
    252      -2.5653      2.00000
    253      -2.5501      2.00000
    254      -2.5485      2.00000
    255      -2.5175      2.00000
    256      -2.5002      2.00000
    257      -2.4799      2.00000
    258      -2.4444      2.00000
    259      -2.4292      2.00000
    260      -2.4057      2.00000
    261      -2.3940      2.00000
    262      -2.3841      2.00000
    263      -2.3486      2.00000
    264      -2.3326      2.00000
    265      -2.2912      2.00000
    266      -2.2722      2.00000
    267      -2.2479      2.00000
    268      -2.2272      2.00000
    269      -2.2081      2.00000
    270      -2.1777      2.00000
    271      -2.1511      2.00000
    272      -2.1444      2.00000
    273      -2.1172      2.00000
    274      -2.0903      2.00000
    275      -2.0451      2.00000
    276      -1.9797      2.00000
    277      -1.8299      2.00000
    278      -1.6593      2.00000
    279      -1.2137      2.00000
    280      -1.1290      2.00000
    281      -1.0475      2.00000
    282      -1.0453      2.00000
    283      -0.9925      2.00000
    284      -0.9614      2.00000
    285      -0.9422      2.00000
    286      -0.8706      2.00000
    287      -0.8453      2.00000
    288      -0.8077      2.00000
    289      -0.7908      2.00000
    290      -0.7776      2.00000
    291      -0.7595      2.00000
    292      -0.7301      2.00000
    293      -0.7143      2.00000
    294      -0.7032      2.00000
    295      -0.6986      2.00000
    296      -0.6773      2.00000
    297      -0.6623      2.00000
    298      -0.6260      2.00000
    299      -0.6215      2.00000
    300      -0.6177      2.00000
    301      -0.6033      2.00000
    302      -0.5627      2.00000
    303      -0.5473      2.00000
    304      -0.5328      2.00000
    305      -0.5173      2.00000
    306      -0.4917      2.00000
    307      -0.4605      2.00000
    308      -0.4466      2.00000
    309      -0.4357      2.00000
    310      -0.4241      2.00000
    311      -0.3862      2.00000
    312      -0.3749      2.00000
    313      -0.3632      2.00000
    314      -0.3470      2.00000
    315      -0.3422      2.00000
    316      -0.3136      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2874      2.00000
    320      -0.2787      2.00000
    321      -0.2667      2.00000
    322      -0.2354      2.00000
    323      -0.2267      2.00000
    324      -0.2129      2.00000
    325      -0.2055      2.00000
    326      -0.1919      2.00000
    327      -0.1786      2.00000
    328      -0.1562      2.00000
    329      -0.1376      2.00000
    330      -0.1296      2.00000
    331      -0.1156      2.00000
    332      -0.1094      2.00000
    333      -0.0871      2.00000
    334      -0.0615      2.00000
    335      -0.0358      2.00000
    336      -0.0057      2.00000
    337       0.0039      2.00000
    338       0.0178      2.00000
    339       0.0506      2.00000
    340       0.0589      2.00000
    341       0.0682      2.00000
    342       0.0881      2.00000
    343       0.1020      2.00000
    344       0.1298      2.00000
    345       0.1544      2.00000
    346       0.1819      2.00000
    347       0.2091      2.00000
    348       0.2168      2.00000
    349       0.2171      2.00000
    350       0.2459      2.00000
    351       0.2581      2.00000
    352       0.2828      2.00000
    353       0.3021      2.00000
    354       0.3362      2.00000
    355       0.3429      2.00000
    356       0.3816      2.00000
    357       0.4100      2.00000
    358       0.4148      2.00000
    359       0.4459      2.00000
    360       0.4753      2.00000
    361       0.4943      2.00000
    362       0.5251      2.00000
    363       0.5459      2.00000
    364       0.5624      2.00000
    365       0.6413      2.00000
    366       0.6734      2.00000
    367       0.6976      2.00000
    368       0.7171      2.00000
    369       0.7198      2.00000
    370       0.8672      2.00000
    371       0.8859      2.00000
    372       0.9158      2.00000
    373       0.9563      2.00000
    374       0.9998      2.00000
    375       1.0195      2.00000
    376       1.0269      2.00000
    377       1.0680      2.00000
    378       1.0728      2.00000
    379       1.0827      2.00000
    380       1.1166      2.00000
    381       1.1317      2.00000
    382       1.1593      2.00000
    383       1.1735      2.00000
    384       1.1983      2.00000
    385       1.2078      2.00000
    386       1.2151      2.00000
    387       1.2282      2.00000
    388       1.2397      2.00000
    389       1.2564      2.00000
    390       1.2685      2.00000
    391       1.2808      2.00000
    392       1.3008      2.00000
    393       1.3134      2.00000
    394       1.3294      2.00000
    395       1.3535      2.00000
    396       1.3662      2.00000
    397       1.3796      2.00000
    398       1.3958      2.00000
    399       1.4042      2.00000
    400       1.4093      2.00000
    401       1.4163      2.00000
    402       1.4356      2.00000
    403       1.4404      2.00000
    404       1.4567      2.00000
    405       1.4764      2.00000
    406       1.4843      2.00000
    407       1.4944      2.00000
    408       1.5124      2.00000
    409       1.5244      2.00000
    410       1.5523      2.00000
    411       1.5601      2.00000
    412       1.5680      2.00000
    413       1.5973      2.00000
    414       1.6039      2.00000
    415       1.6132      2.00000
    416       1.6173      2.00000
    417       1.6547      2.00000
    418       1.6606      2.00000
    419       1.6885      2.00000
    420       1.7096      2.00000
    421       1.7177      2.00000
    422       1.7318      2.00000
    423       1.7593      2.00000
    424       1.7764      2.00000
    425       1.7972      2.00000
    426       1.8073      2.00000
    427       1.8331      2.00000
    428       1.8790      2.00000
    429       1.9290      2.00000
    430       1.9610      2.00000
    431       1.9913      2.00000
    432       2.0370      2.00000
    433       7.0888      0.00000
    434       7.9045      0.00000
    435       7.9609      0.00000
    436       8.0554      0.00000
    437       8.1002      0.00000
    438       8.1560      0.00000
    439       8.2717      0.00000
    440       8.3278      0.00000
    441       8.3964      0.00000
    442       8.4732      0.00000
    443       8.4930      0.00000
    444       8.5100      0.00000
    445       8.5477      0.00000
    446       8.5662      0.00000
    447       8.5922      0.00000
    448       8.6198      0.00000
    449       8.6470      0.00000
    450       8.6659      0.00000
    451       8.6792      0.00000
    452       8.7292      0.00000
    453       8.7511      0.00000
    454       8.7979      0.00000
    455       8.8248      0.00000
    456       8.8345      0.00000
    457       8.8620      0.00000
    458       8.8782      0.00000
    459       8.9019      0.00000
    460       8.9325      0.00000
    461       8.9571      0.00000
    462       8.9778      0.00000
    463       9.0022      0.00000
    464       9.0060      0.00000
    465       9.0199      0.00000
    466       9.0448      0.00000
    467       9.0653      0.00000
    468       9.1004      0.00000
    469       9.1095      0.00000
    470       9.1190      0.00000
    471       9.1436      0.00000
    472       9.1613      0.00000
    473       9.1721      0.00000
    474       9.1991      0.00000
    475       9.2091      0.00000
    476       9.2230      0.00000
    477       9.2279      0.00000
    478       9.2417      0.00000
    479       9.2529      0.00000
    480       9.2696      0.00000
    481       9.2831      0.00000
    482       9.2934      0.00000
    483       9.3264      0.00000
    484       9.3305      0.00000
    485       9.3490      0.00000
    486       9.3618      0.00000
    487       9.3672      0.00000
    488       9.3847      0.00000
    489       9.3981      0.00000
    490       9.4208      0.00000
    491       9.4251      0.00000
    492       9.4368      0.00000
    493       9.4694      0.00000
    494       9.4762      0.00000
    495       9.4949      0.00000
    496       9.5079      0.00000
    497       9.5236      0.00000
    498       9.5440      0.00000
    499       9.5511      0.00000
    500       9.5622      0.00000
    501       9.5775      0.00000
    502       9.5819      0.00000
    503       9.5995      0.00000
    504       9.6127      0.00000
    505       9.6180      0.00000
    506       9.6326      0.00000
    507       9.6530      0.00000
    508       9.6656      0.00000
    509       9.6870      0.00000
    510       9.7011      0.00000
    511       9.7106      0.00000
    512       9.7194      0.00000
    513       9.7241      0.00000
    514       9.7533      0.00000
    515       9.7610      0.00000
    516       9.7804      0.00000
    517       9.7952      0.00000
    518       9.8192      0.00000
    519       9.8343      0.00000
    520       9.8495      0.00000
    521       9.8570      0.00000
    522       9.8705      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.232  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16919.83210-16795.17214-15840.35768    43.49577   -14.06924   -46.25075
  Hartree  5574.06608  5625.86019  6101.83799    17.93117     2.95359   -20.14420
  E(xc)   -4053.67441 -4053.12893 -4048.83096     0.18591    -0.21311    -0.09928
  Local   -1930.69343 -2085.74724 -3466.02805   -50.85481    -0.15459    60.06393
  n-local -2183.55843 -2182.70095 -2199.75520     1.43935     0.82793    -0.48990
  augment  1164.23793  1162.75255  1165.67777    -0.88921     0.61243     0.49345
  Kinetic 15136.96457 15112.67236 15073.39329   -15.70416     9.33490     5.99203
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.58631   -51.56068   -50.15936    -4.39598    -0.70809    -0.43471
  in kB     -47.51124   -50.41979   -49.04949    -4.29871    -0.69242    -0.42509
  external pressure =      -48.99 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.384E+01 0.970E+02   -.113E+03 0.569E+01 -.124E+03   0.178E+02 -.954E+01 0.266E+02   0.120E-04 0.102E-04 -.311E-03
   0.102E+03 -.128E+01 0.107E+03   -.122E+03 0.871E+01 -.134E+03   0.204E+02 -.744E+01 0.264E+02   -.225E-04 -.219E-04 0.573E-03
   0.105E+03 0.219E+01 0.900E+02   -.123E+03 0.775E+01 -.115E+03   0.177E+02 -.995E+01 0.255E+02   0.300E-03 0.488E-04 -.229E-03
   -.897E+02 0.119E+01 -.971E+02   0.106E+03 -.125E+02 0.124E+03   -.162E+02 0.113E+02 -.266E+02   -.214E-04 -.185E-04 0.498E-03
   -.107E+03 -.397E+01 -.103E+03   0.126E+03 -.520E+01 0.131E+03   -.188E+02 0.918E+01 -.274E+02   -.628E-03 -.182E-03 -.538E-03
   -.887E+02 -.201E+01 -.104E+03   0.105E+03 -.855E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.124E-03 -.667E-04 -.117E-03
   -.501E+02 0.791E+02 0.970E+02   0.509E+02 -.990E+02 -.124E+03   -.880E+00 0.199E+02 0.266E+02   -.126E-04 0.879E-05 -.300E-03
   -.593E+02 0.830E+02 0.106E+03   0.635E+02 -.104E+03 -.133E+03   -.418E+01 0.209E+02 0.268E+02   -.641E-04 -.172E-04 0.586E-03
   -.567E+02 0.897E+02 0.859E+02   0.572E+02 -.110E+03 -.111E+03   -.526E+00 0.204E+02 0.250E+02   0.656E-04 0.220E-03 -.270E-03
   0.442E+02 -.734E+02 -.915E+02   -.427E+02 0.930E+02 0.118E+03   -.160E+01 -.195E+02 -.264E+02   0.978E-04 -.324E-04 0.541E-03
   0.658E+02 -.848E+02 -.103E+03   -.681E+02 0.105E+03 0.130E+03   0.238E+01 -.206E+02 -.274E+02   0.390E-03 -.488E-03 -.717E-03
   0.451E+02 -.755E+02 -.104E+03   -.444E+02 0.953E+02 0.131E+03   -.691E+00 -.197E+02 -.274E+02   0.105E-03 -.906E-04 -.956E-04
   -.421E+02 -.821E+02 0.975E+02   0.589E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   -.924E-05 -.485E-05 -.312E-03
   -.427E+02 -.851E+02 0.103E+03   0.603E+02 0.953E+02 -.131E+03   -.175E+02 -.103E+02 0.273E+02   0.158E-03 0.547E-03 0.558E-03
   -.462E+02 -.892E+02 0.967E+02   0.634E+02 0.991E+02 -.122E+03   -.172E+02 -.987E+01 0.258E+02   -.232E-03 -.156E-03 -.229E-03
   0.390E+02 0.737E+02 -.106E+03   -.560E+02 -.812E+02 0.133E+03   0.169E+02 0.744E+01 -.276E+02   -.901E-05 0.182E-03 0.437E-03
   0.487E+02 0.836E+02 -.962E+02   -.661E+02 -.931E+02 0.124E+03   0.174E+02 0.947E+01 -.275E+02   0.463E-04 0.783E-03 -.684E-03
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.277E+02   0.260E-04 0.981E-04 -.167E-03
   -.915E+02 -.569E+01 0.989E+02   0.109E+03 -.328E+01 -.126E+03   -.175E+02 0.896E+01 0.272E+02   0.536E-04 -.433E-05 -.388E-04
   -.944E+02 -.510E+01 0.105E+03   0.110E+03 -.518E+01 -.134E+03   -.160E+02 0.103E+02 0.287E+02   -.155E-03 -.177E-03 -.564E-03
   -.929E+02 -.237E+01 0.981E+02   0.110E+03 -.722E+01 -.124E+03   -.172E+02 0.959E+01 0.263E+02   -.192E-03 -.144E-03 0.440E-03
   0.850E+02 -.646E+00 -.105E+03   -.101E+03 0.113E+02 0.132E+03   0.160E+02 -.107E+02 -.273E+02   0.329E-04 -.329E-04 -.299E-03
   0.883E+02 -.855E+01 -.865E+02   -.103E+03 0.199E+02 0.114E+03   0.147E+02 -.114E+02 -.272E+02   -.172E-03 -.149E-04 -.115E-03
   0.850E+02 0.389E+01 -.106E+03   -.101E+03 0.640E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   0.237E-03 0.941E-04 0.381E-03
   0.531E+02 -.790E+02 0.986E+02   -.536E+02 0.991E+02 -.126E+03   0.544E+00 -.201E+02 0.272E+02   -.969E-05 -.307E-05 -.681E-04
   0.584E+02 -.755E+02 0.104E+03   -.575E+02 0.949E+02 -.133E+03   -.946E+00 -.193E+02 0.283E+02   0.169E-03 -.221E-05 -.465E-03
   0.505E+02 -.794E+02 0.984E+02   -.506E+02 0.990E+02 -.125E+03   0.891E-01 -.196E+02 0.265E+02   0.196E-03 -.141E-03 0.462E-03
   -.437E+02 0.749E+02 -.104E+03   0.423E+02 -.942E+02 0.132E+03   0.141E+01 0.193E+02 -.272E+02   0.621E-05 0.324E-04 -.297E-03
   -.427E+02 0.810E+02 -.815E+02   0.397E+02 -.100E+03 0.108E+03   0.302E+01 0.190E+02 -.261E+02   0.270E-03 -.136E-03 0.169E-04
   -.463E+02 0.751E+02 -.105E+03   0.453E+02 -.949E+02 0.134E+03   0.984E+00 0.197E+02 -.282E+02   -.988E-04 0.177E-03 0.318E-03
   0.410E+02 0.848E+02 0.988E+02   -.577E+02 -.968E+02 -.126E+03   0.166E+02 0.120E+02 0.268E+02   0.142E-04 0.196E-04 -.104E-03
   0.477E+02 0.796E+02 0.104E+03   -.648E+02 -.904E+02 -.130E+03   0.170E+02 0.107E+02 0.261E+02   0.102E-03 0.142E-02 -.473E-03
   0.451E+02 0.822E+02 0.951E+02   -.623E+02 -.923E+02 -.121E+03   0.171E+02 0.101E+02 0.260E+02   0.449E-04 0.302E-03 0.416E-03
   -.441E+02 -.753E+02 -.104E+03   0.617E+02 0.843E+02 0.131E+03   -.176E+02 -.898E+01 -.270E+02   -.316E-04 -.187E-04 -.292E-03
   -.506E+02 -.636E+02 -.923E+02   0.678E+02 0.717E+02 0.118E+03   -.173E+02 -.818E+01 -.255E+02   -.199E-04 0.678E-03 -.249E-04
   -.424E+02 -.795E+02 -.104E+03   0.601E+02 0.891E+02 0.132E+03   -.177E+02 -.957E+01 -.280E+02   -.130E-03 -.341E-03 0.483E-03
   -.654E+02 -.238E+02 -.476E+01   0.912E+02 0.429E+02 0.508E+01   -.257E+02 -.191E+02 -.315E+00   0.458E-04 0.666E-04 -.377E-03
   -.724E+02 -.243E+02 0.262E+01   0.982E+02 0.440E+02 -.176E+01   -.258E+02 -.197E+02 -.829E+00   0.255E-04 0.143E-04 0.265E-03
   -.645E+02 -.243E+02 -.468E+01   0.905E+02 0.432E+02 0.524E+01   -.259E+02 -.189E+02 -.562E+00   0.408E-03 0.392E-03 -.168E-04
   0.636E+02 0.247E+02 0.101E+01   -.895E+02 -.436E+02 -.127E+01   0.259E+02 0.189E+02 0.260E+00   0.158E-03 0.119E-03 0.210E-03
   0.727E+02 0.244E+02 0.761E+01   -.973E+02 -.452E+02 -.836E+01   0.246E+02 0.207E+02 0.752E+00   -.307E-03 -.128E-03 -.489E-03
   0.635E+02 0.237E+02 -.149E+01   -.892E+02 -.429E+02 0.154E+01   0.257E+02 0.192E+02 -.457E-01   -.206E-04 -.596E-04 0.275E-03
   0.523E+02 -.413E+02 -.463E+01   -.817E+02 0.541E+02 0.473E+01   0.294E+02 -.128E+02 -.955E-01   -.463E-04 0.208E-04 -.374E-03
   0.552E+02 -.326E+02 0.282E+01   -.848E+02 0.456E+02 -.295E+01   0.297E+02 -.130E+02 0.144E+00   0.381E-04 0.811E-04 0.319E-03
   0.514E+02 -.462E+02 -.273E+01   -.808E+02 0.592E+02 0.334E+01   0.293E+02 -.130E+02 -.619E+00   -.558E-03 0.256E-04 0.617E-04
   -.520E+02 0.479E+02 -.345E+00   0.811E+02 -.606E+02 -.440E-01   -.291E+02 0.127E+02 0.388E+00   -.132E-03 0.114E-03 0.211E-03
   -.561E+02 0.260E+02 0.903E+01   0.869E+02 -.364E+02 -.968E+01   -.308E+02 0.104E+02 0.665E+00   0.302E-03 0.494E-03 -.583E-03
   -.528E+02 0.432E+02 -.178E+01   0.823E+02 -.559E+02 0.171E+01   -.295E+02 0.127E+02 0.736E-01   0.405E-04 0.667E-04 0.261E-03
   0.111E+02 0.662E+02 -.330E+00   -.736E+01 -.980E+02 0.838E-01   -.372E+01 0.318E+02 0.249E+00   0.401E-04 -.723E-04 -.368E-03
   -.283E+01 0.658E+02 0.117E+02   0.773E+01 -.976E+02 -.119E+02   -.485E+01 0.318E+02 0.195E+00   -.269E-03 -.110E-03 0.404E-03
   0.106E+02 0.688E+02 -.225E+01   -.696E+01 -.101E+03 0.244E+01   -.365E+01 0.318E+02 -.191E+00   0.278E-03 -.528E-03 0.788E-04
   -.898E+01 -.696E+02 -.883E+01   0.548E+01 0.102E+03 0.947E+01   0.351E+01 -.320E+02 -.638E+00   0.669E-04 -.152E-03 0.229E-03
   0.133E+01 -.658E+02 0.243E+01   -.745E+01 0.974E+02 -.254E+01   0.614E+01 -.317E+02 0.106E+00   -.284E-03 0.121E-03 -.481E-03
   -.103E+02 -.666E+02 -.418E+01   0.647E+01 0.985E+02 0.454E+01   0.379E+01 -.319E+02 -.359E+00   -.399E-04 0.122E-04 0.252E-03
   -.859E+02 0.127E+02 0.602E+00   0.114E+03 0.210E+01 -.155E+01   -.285E+02 -.148E+02 0.949E+00   -.143E-04 -.340E-04 -.394E-03
   -.836E+02 0.415E+01 0.291E+02   0.112E+03 0.112E+02 -.329E+02   -.280E+02 -.153E+02 0.373E+01   -.927E-04 0.489E-04 0.504E-03
   -.871E+02 0.130E+02 -.578E+00   0.116E+03 0.191E+01 -.121E+00   -.285E+02 -.149E+02 0.711E+00   -.120E-03 -.485E-04 -.226E-04
   0.848E+02 -.151E+02 -.139E+01   -.113E+03 0.331E+00 0.672E+00   0.286E+02 0.148E+02 0.735E+00   -.322E-04 -.410E-04 0.144E-03
   0.643E+02 0.503E+01 -.112E+02   -.903E+02 -.218E+02 0.132E+02   0.260E+02 0.167E+02 -.199E+01   -.109E-04 0.583E-04 -.297E-03
   0.856E+02 -.136E+02 0.609E-01   -.114E+03 -.116E+01 -.471E+00   0.284E+02 0.148E+02 0.417E+00   0.213E-04 -.104E-03 0.187E-03
   0.325E+02 -.802E+02 0.202E+01   -.595E+02 0.974E+02 -.311E+01   0.270E+02 -.172E+02 0.109E+01   0.170E-04 0.198E-04 -.387E-03
   0.381E+02 -.730E+02 0.143E+02   -.655E+02 0.899E+02 -.171E+02   0.274E+02 -.169E+02 0.280E+01   0.389E-04 -.139E-03 0.430E-03
   0.327E+02 -.830E+02 0.211E+01   -.598E+02 0.100E+03 -.312E+01   0.271E+02 -.174E+02 0.104E+01   0.150E-03 -.143E-03 -.589E-04
   -.337E+02 0.843E+02 -.755E+00   0.609E+02 -.102E+03 -.105E-01   -.272E+02 0.176E+02 0.785E+00   -.124E-04 0.234E-04 0.123E-03
   -.475E+02 0.580E+02 -.206E+01   0.754E+02 -.719E+02 0.354E+01   -.278E+02 0.140E+02 -.150E+01   0.179E-03 -.200E-03 -.294E-03
   -.312E+02 0.809E+02 -.287E+01   0.583E+02 -.981E+02 0.279E+01   -.270E+02 0.172E+02 0.907E-01   0.950E-04 0.550E-04 0.180E-03
   0.551E+02 0.678E+02 -.425E+01   -.565E+02 -.999E+02 0.394E+01   0.146E+01 0.321E+02 0.319E+00   -.210E-04 0.465E-04 -.406E-03
   0.650E+02 0.740E+02 0.100E+01   -.675E+02 -.106E+03 -.912E+00   0.243E+01 0.323E+02 -.614E-01   0.154E-03 -.152E-03 0.210E-03
   0.545E+02 0.671E+02 -.236E+01   -.559E+02 -.992E+02 0.237E+01   0.147E+01 0.321E+02 0.164E-01   -.293E-04 0.242E-03 -.105E-03
   -.530E+02 -.667E+02 0.954E+01   0.544E+02 0.986E+02 -.119E+02   -.141E+01 -.319E+02 0.238E+01   0.210E-04 0.472E-04 0.815E-04
   -.414E+02 -.586E+02 0.126E+02   0.410E+02 0.899E+02 -.137E+02   0.384E+00 -.314E+02 0.108E+01   0.305E-04 0.486E-04 -.185E-03
   -.547E+02 -.682E+02 0.199E+01   0.561E+02 0.100E+03 -.280E+01   -.139E+01 -.321E+02 0.808E+00   -.661E-04 0.600E-04 0.169E-03
   -.148E+00 0.263E+00 0.277E+02   0.204E+00 0.916E-02 -.606E+02   -.569E-01 -.272E+00 0.329E+02   -.712E-05 -.304E-04 -.349E-03
   -.231E+02 -.535E+02 0.134E+02   0.336E+02 0.780E+02 -.312E+02   -.104E+02 -.244E+02 0.177E+02   -.769E-03 -.166E-02 0.240E-02
   0.962E+00 0.180E+01 0.411E+02   -.116E+01 -.185E+01 -.740E+02   0.201E+00 0.558E-01 0.329E+02   -.459E-04 0.404E-04 0.313E-03
   0.804E+00 -.894E+00 0.223E+02   -.557E+00 0.197E+01 -.551E+02   -.251E+00 -.109E+01 0.329E+02   -.226E-04 -.221E-04 -.961E-04
   0.175E+02 0.378E+02 -.486E+01   -.348E+02 -.740E+02 -.301E+01   0.174E+02 0.362E+02 0.780E+01   -.554E-03 -.379E-03 -.701E-03
   0.227E-01 0.439E+00 0.311E+02   -.758E-01 -.387E+00 -.640E+02   0.529E-01 -.511E-01 0.329E+02   -.133E-04 -.942E-05 0.265E-03
   0.105E+03 0.449E+02 -.275E+01   -.104E+03 -.457E+02 0.277E+01   -.192E+01 0.825E+00 -.200E-01   0.139E-04 0.103E-03 -.617E-03
   0.102E+03 0.496E+02 0.716E+01   -.998E+02 -.497E+02 -.736E+01   -.240E+01 -.451E-03 0.197E+00   0.432E-03 0.110E-02 0.735E-03
   0.109E+03 0.489E+02 0.120E+02   -.107E+03 -.497E+02 -.112E+02   -.188E+01 0.753E+00 -.707E+00   0.118E-03 0.930E-03 -.100E-04
   -.108E+03 -.476E+02 -.612E+01   0.106E+03 0.484E+02 0.571E+01   0.198E+01 -.781E+00 0.412E+00   -.321E-06 0.197E-03 0.288E-03
   -.110E+03 -.556E+02 0.574E+01   0.107E+03 0.547E+02 -.526E+01   0.269E+01 0.873E+00 -.470E+00   -.231E-03 0.773E-04 -.116E-02
   -.108E+03 -.485E+02 0.819E+01   0.106E+03 0.493E+02 -.770E+01   0.198E+01 -.769E+00 -.494E+00   -.208E-03 -.207E-03 0.480E-03
   -.953E+02 0.700E+02 -.112E+01   0.950E+02 -.679E+02 0.115E+01   0.321E+00 -.213E+01 -.241E-01   -.680E-04 -.896E-04 -.570E-03
   -.908E+02 0.529E+02 0.783E+01   0.906E+02 -.512E+02 -.861E+01   0.149E+00 -.176E+01 0.740E+00   0.320E-03 -.347E-03 0.129E-02
   -.953E+02 0.730E+02 0.134E+02   0.952E+02 -.710E+02 -.128E+02   0.117E+00 -.204E+01 -.676E+00   -.791E-03 -.228E-03 0.155E-03
   0.892E+02 -.753E+02 -.623E+01   -.890E+02 0.732E+02 0.585E+01   -.197E+00 0.213E+01 0.383E+00   -.262E-04 -.177E-03 0.190E-03
   0.128E+03 -.671E+02 0.651E+01   -.125E+03 0.647E+02 -.620E+01   -.341E+01 0.234E+01 -.308E+00   0.342E-03 -.382E-03 -.104E-02
   0.954E+02 -.693E+02 0.616E+01   -.951E+02 0.672E+02 -.567E+01   -.309E+00 0.209E+01 -.488E+00   0.211E-03 -.438E-04 0.511E-03
   -.111E+02 -.118E+03 0.278E-01   0.945E+01 0.116E+03 0.502E-01   0.162E+01 0.134E+01 -.763E-01   0.377E-04 -.518E-04 -.563E-03
   0.151E+02 -.104E+03 0.607E+01   -.159E+02 0.103E+03 -.673E+01   0.732E+00 0.137E+01 0.643E+00   0.168E-03 0.249E-03 0.104E-02
   -.974E+01 -.118E+03 0.152E+02   0.809E+01 0.117E+03 -.145E+02   0.164E+01 0.119E+01 -.670E+00   0.464E-03 -.663E-03 0.332E-03
   0.147E+02 0.114E+03 -.124E+02   -.129E+02 -.113E+03 0.118E+02   -.175E+01 -.129E+01 0.594E+00   0.525E-04 -.258E-05 0.226E-03
   -.288E+02 0.129E+03 0.708E+01   0.281E+02 -.125E+03 -.696E+01   0.586E+00 -.367E+01 -.112E+00   0.460E-03 0.231E-03 -.958E-03
   0.121E+02 0.118E+03 0.619E+01   -.105E+02 -.117E+03 -.569E+01   -.164E+01 -.131E+01 -.492E+00   -.336E-04 0.205E-03 0.438E-03
   0.408E+00 0.409E+01 -.609E+02   -.817E-01 -.416E+01 0.604E+02   -.322E+00 0.543E-01 0.467E+00   -.101E-03 0.723E-04 0.835E-03
   -.921E+01 0.362E+01 -.442E+02   0.894E+01 -.363E+01 0.447E+02   0.272E+00 0.458E-02 -.582E+00   0.143E-03 -.588E-04 -.255E-03
   0.140E+01 0.118E+01 -.545E+02   -.135E+01 -.116E+01 0.548E+02   -.504E-01 -.233E-01 -.338E+00   0.368E-04 0.317E-04 -.413E-03
   0.304E+01 0.151E+02 0.397E+02   -.299E+01 -.148E+02 -.404E+02   -.719E-01 -.305E+00 0.744E+00   0.185E-03 -.595E-04 0.107E-02
   0.142E+01 -.516E+01 0.621E+02   -.167E+01 0.516E+01 -.613E+02   0.243E+00 -.215E-02 -.786E+00   -.518E-04 0.603E-04 -.102E-02
   -.353E+00 -.208E+00 0.497E+02   0.376E+00 0.205E+00 -.497E+02   -.238E-01 0.432E-02 -.442E-01   -.202E-04 0.345E-04 -.411E-03
   0.466E+01 0.154E+01 -.651E+02   -.453E+01 -.153E+01 0.649E+02   -.129E+00 -.124E-01 0.203E+00   0.100E-05 0.653E-04 -.430E-03
   0.692E+01 -.153E+02 -.447E+02   -.722E+01 0.151E+02 0.443E+02   0.279E+00 0.226E+00 0.445E+00   0.763E-04 -.130E-04 -.718E-04
   0.126E+01 0.144E+01 -.425E+02   -.123E+01 -.143E+01 0.434E+02   -.243E-01 -.209E-01 -.910E+00   -.436E-04 0.815E-04 0.809E-03
   -.599E+01 0.220E+01 0.409E+02   0.596E+01 -.222E+01 -.413E+02   0.305E-01 0.106E-01 0.450E+00   0.991E-05 0.382E-04 -.418E-03
   -.144E+02 0.237E+02 0.500E+02   0.143E+02 -.234E+02 -.509E+02   0.496E-01 -.240E+00 0.882E+00   0.594E-04 -.143E-03 -.246E-03
   -.218E+01 -.205E+01 0.627E+02   0.211E+01 0.206E+01 -.620E+02   0.666E-01 -.292E-03 -.651E+00   0.121E-03 -.465E-04 0.310E-03
   0.101E+02 0.409E+02 -.119E+01   -.111E+02 -.401E+02 0.132E+01   0.100E+01 -.754E+00 -.133E+00   0.207E-04 -.503E-04 -.272E-03
   0.723E+01 0.299E+02 0.132E+02   -.834E+01 -.294E+02 -.132E+02   0.115E+01 -.524E+00 -.303E-01   0.157E-03 -.655E-04 0.296E-03
   0.897E+01 0.416E+02 -.251E+01   -.992E+01 -.408E+02 0.310E+01   0.962E+00 -.737E+00 -.591E+00   0.210E-03 -.973E-04 0.616E-04
   -.734E+01 -.435E+02 -.122E+01   0.836E+01 0.427E+02 0.116E+01   -.102E+01 0.876E+00 0.494E-01   0.663E-04 -.730E-04 0.202E-03
   -.203E+02 -.403E+02 -.749E+00   0.221E+02 0.393E+02 0.622E+00   -.176E+01 0.105E+01 0.187E+00   0.751E-04 -.892E-04 -.415E-03
   -.967E+01 -.417E+02 -.192E+00   0.107E+02 0.409E+02 0.568E+00   -.101E+01 0.751E+00 -.375E+00   -.515E-04 -.689E-04 0.220E-03
   -.407E+02 -.130E+02 -.883E+00   0.405E+02 0.117E+02 0.102E+01   0.174E+00 0.130E+01 -.134E+00   0.368E-05 0.383E-04 -.255E-03
   -.389E+02 -.957E+01 0.943E+01   0.389E+02 0.846E+01 -.970E+01   0.631E-01 0.113E+01 0.285E+00   -.512E-04 0.798E-04 0.329E-03
   -.410E+02 -.129E+02 -.255E+01   0.407E+02 0.117E+02 0.323E+01   0.213E+00 0.120E+01 -.675E+00   0.115E-04 0.165E-03 0.661E-04
   0.422E+02 0.143E+02 0.138E+01   -.419E+02 -.131E+02 -.139E+01   -.298E+00 -.126E+01 -.186E-01   -.210E-04 0.450E-04 0.192E-03
   0.495E+02 0.471E+01 0.157E+01   -.495E+02 -.268E+01 -.154E+01   -.734E-01 -.197E+01 0.293E-01   0.650E-04 0.249E-04 -.440E-03
   0.414E+02 0.121E+02 -.864E+00   -.413E+02 -.109E+02 0.119E+01   -.145E+00 -.126E+01 -.328E+00   0.550E-04 -.279E-04 0.215E-03
   0.316E+02 -.280E+02 -.268E+01   -.304E+02 0.285E+02 0.283E+01   -.115E+01 -.493E+00 -.139E+00   -.413E-04 0.142E-04 -.263E-03
   0.287E+02 -.227E+02 0.159E+01   -.281E+02 0.230E+02 -.229E+01   -.590E+00 -.320E+00 0.767E+00   -.771E-04 0.131E-03 0.325E-03
   0.313E+02 -.317E+02 -.852E+00   -.300E+02 0.321E+02 0.142E+01   -.120E+01 -.449E+00 -.580E+00   -.204E-03 -.123E-03 0.358E-04
   -.306E+02 0.293E+02 -.919E+00   0.293E+02 -.299E+02 0.832E+00   0.129E+01 0.559E+00 0.896E-01   -.741E-04 -.523E-04 0.209E-03
   -.224E+02 0.228E+02 0.895E+01   0.215E+02 -.240E+02 -.827E+01   0.780E+00 0.115E+01 -.649E+00   -.219E-03 -.354E-04 -.410E-03
   -.318E+02 0.292E+02 -.973E+00   0.306E+02 -.297E+02 0.142E+01   0.118E+01 0.489E+00 -.449E+00   -.725E-05 0.103E-03 0.232E-03
   0.883E+00 0.151E+01 -.769E+02   -.968E+00 -.176E+01 0.847E+02   0.702E-01 0.236E+00 -.783E+01   -.119E-04 -.212E-04 0.769E-04
   -.940E+01 -.175E+02 -.710E+02   0.108E+02 0.205E+02 0.784E+02   -.141E+01 -.280E+01 -.751E+01   -.226E-04 0.349E-04 -.130E-03
   -.141E+00 0.621E-01 -.756E+02   0.154E+00 -.704E-01 0.835E+02   -.129E-01 0.621E-02 -.786E+01   -.962E-06 -.235E-05 0.146E-05
   0.116E+00 0.585E+00 -.755E+02   -.136E+00 -.647E+00 0.834E+02   0.173E-01 0.582E-01 -.787E+01   -.195E-05 -.537E-05 -.228E-04
   -.153E+02 -.293E+02 0.532E+02   0.173E+02 0.340E+02 -.591E+02   -.211E+01 -.464E+01 0.587E+01   -.309E-04 0.126E-04 -.193E-03
   -.164E+00 0.409E+00 -.749E+02   0.192E+00 -.438E+00 0.827E+02   -.287E-01 0.300E-01 -.783E+01   -.548E-05 0.140E-05 0.122E-03
   0.166E+02 0.331E+02 -.456E+02   -.189E+02 -.386E+02 0.501E+02   0.240E+01 0.567E+01 -.453E+01   0.117E-04 0.522E-04 0.612E-05
 -----------------------------------------------------------------------------------------------
   -.212E+01 -.931E+01 -.118E+03   0.195E-12 0.142E-12 0.284E-12   0.212E+01 0.931E+01 0.118E+03   0.571E-03 0.169E-02 0.130E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84539      0.70583      0.42512         0.001575      0.000835      0.002632
      2.67181      0.61825      7.41348         0.032855     -0.010316     -0.007916
      2.83250      0.68692     14.23888         0.023369     -0.000908      0.011575
      1.88769      7.54988      6.39395         0.018929     -0.007783      0.000408
      2.01841      7.57581     13.27013         0.031557      0.002608     -0.026980
      1.88801      7.55921     20.20712         0.002545      0.002721     -0.001985
      7.57343      2.12587      0.43748        -0.002820      0.001697      0.003931
      7.70285      2.07358      7.42170        -0.008723      0.019984     -0.007538
      7.52296      2.11262     14.26508        -0.028988      0.018343      0.011643
     -2.64287      6.12571      6.35801        -0.018342      0.022081      0.015645
     -2.84723      6.21843     13.24704        -0.007083     -0.005071     -0.043060
     -2.70593      6.14068     20.19568        -0.007122     -0.000354     -0.003350
      3.95542      5.47298      0.42067        -0.001034     -0.003970      0.002442
      3.96898      5.44815      7.33532        -0.016691     -0.058536     -0.021294
      3.94008      5.42293     14.23617        -0.011783     -0.045824     -0.003097
      0.84626      2.95384      6.42853        -0.007354     -0.031271      0.008274
      0.79012      2.73019     13.31452        -0.014155     -0.038028      0.018444
      0.83778      2.88842     20.21396         0.004839      0.004112      0.006814
      1.95000      7.63381      3.89529        -0.008743     -0.010688     -0.000237
      1.87864      7.54042     10.77410         0.091146      0.007789     -0.028064
      1.93249      7.59565     17.70589        -0.007320     -0.004275      0.002431
      2.93219      0.74523      2.92749        -0.002706     -0.004983      0.003780
      2.97672      0.75340      9.89209         0.060643     -0.014238     -0.014163
      2.89196      0.71069     16.74135         0.005398     -0.016702      0.002890
     -2.72050      6.16834      3.85999         0.008497     -0.003124      0.005296
     -2.69103      6.14963     10.75987        -0.041491      0.041303     -0.030013
     -2.73946      6.15119     17.69322         0.005591     -0.002533      0.002086
      7.47119      2.17110      2.93709         0.002676     -0.000271      0.003880
      7.37449      2.20141      9.89207        -0.046203      0.015837     -0.011086
      7.46019      2.15652     16.76257         0.001123      0.006280      0.007345
      0.84456      2.74718      3.92505        -0.009716     -0.000587      0.004752
      0.76721      2.61591     10.85549        -0.029936     -0.180368      0.040861
      0.82356      2.81274     17.71426        -0.002043      0.004800      0.016196
      3.97283      5.42695      2.92271        -0.004913      0.006175      0.003071
      3.95863      5.45755      9.84363        -0.005938     -0.033308     -0.036918
      3.95830      5.41560     16.74223        -0.006273      0.021072     -0.007661
     -0.82652      4.03968      1.68908         0.002252      0.003963      0.005217
     -0.83281      4.04317      8.67309        -0.011609     -0.004931      0.024220
     -0.84616      4.01802     15.50205         0.026633      0.025991      0.005498
      5.64739      4.26911      5.10827         0.010534      0.017275     -0.000664
      5.64848      4.22844     12.00422         0.003894     -0.023020     -0.000230
      5.62989      4.25235     18.94297        -0.006102     -0.000278     -0.001044
      1.72528      5.54909      1.68010        -0.005050     -0.000855      0.003190
      1.72360      5.56720      8.58664        -0.005426      0.006144      0.013547
      1.71382      5.52897     15.49740        -0.038172      0.010211     -0.006152
      3.07734      2.75878      5.15677        -0.019754     -0.006433     -0.000629
      3.04817      2.72794     12.04709         0.006328     -0.069781      0.014659
      3.07043      2.75743     18.94163         0.002370     -0.000743      0.003740
     -0.84774      7.01381      1.65860         0.001064     -0.004939      0.002422
     -0.87060      7.00438      8.59828         0.046390     -0.013884     -0.010758
     -0.87683      6.98505     15.47368         0.014056     -0.044187     -0.003021
      5.67434      1.31719      5.17484         0.005362     -0.022864      0.002645
      5.63340      1.25579     12.05655         0.025296      0.004465     -0.003541
      5.64454      1.29028     18.95762        -0.000954     -0.000222      0.003945
      5.04152      1.05178      1.61735        -0.003717     -0.002932      0.005102
      4.97244      1.05801      8.43219         0.027155      0.001672     -0.019540
      5.01783      1.02288     15.43894        -0.006809     -0.017925      0.011858
     -0.23820      7.28424      5.10466        -0.007073     -0.012115      0.015097
     -0.18464      7.19344     12.13181         0.062574     -0.003213     -0.021993
     -0.24423      7.25171     18.92082        -0.003654     -0.004013      0.007187
      6.16499      3.85295      1.62047         0.002264     -0.001710      0.006057
      6.17326      3.83567      8.46133        -0.013691      0.028415     -0.019895
      6.14635      3.84732     15.44588         0.015447      0.001072      0.023869
     -1.34273      4.43232      5.06893         0.001192      0.003119      0.020003
     -1.37379      4.51345     12.11336         0.001428      0.038578     -0.024470
     -1.36389      4.44321     18.92713         0.000741     -0.000455      0.005477
      3.16341      3.42307      1.65203        -0.000006      0.002326      0.008496
      3.13447      3.42809      8.60155        -0.046105     -0.043267      0.026585
      3.14522      3.39868     15.48084        -0.008018      0.014005      0.029528
      1.63320      4.87874      5.04229        -0.010360     -0.004857      0.023449
      1.53971      4.76448     12.00910        -0.032564     -0.100852     -0.048584
      1.62660      4.87822     18.90792         0.001054      0.007448      0.003989
      0.01458      0.01518      1.90645        -0.000233      0.000132     -0.018950
      4.69957      8.12533      9.03918         0.032020      0.068654     -0.179883
      4.76828      8.27430     15.71425        -0.000183      0.003724      0.028667
      0.01710      0.00517      5.36336        -0.004433     -0.008931      0.023308
      9.52226     -0.01187     12.13344         0.062573      0.070056     -0.072993
      0.00652      0.00976     19.16860        -0.000203      0.000729     -0.017974
      1.20469      2.08742      1.66691         0.001158     -0.000997      0.004954
      1.12639      2.02334      8.58760        -0.032775     -0.084351     -0.002656
      1.19605      2.06843     15.55033         0.006425     -0.016579      0.021083
      3.58502      6.21896      5.08821        -0.002504     -0.013117      0.003653
      3.50004      6.03842     12.05581        -0.001343     -0.028224      0.004850
      3.58371      6.20980     18.95325         0.001881      0.000876     -0.001182
      7.17322      0.01708      1.65780        -0.000639      0.000083      0.000772
      7.11345      0.02031      8.54927        -0.009762      0.004107     -0.034322
      7.15888      0.00227     15.52376         0.011053      0.006532     -0.000657
      2.39611      0.01981      5.08492        -0.000440      0.001593      0.003729
      2.63188     -0.01835     12.03983         0.029890      0.016766      0.008340
      2.39969      0.00772     18.95507        -0.000447     -0.001657      0.002146
     -3.56951      6.21540      1.64580        -0.000605     -0.000926      0.001199
     -3.45851      6.20119      8.49739        -0.048842     -0.008565     -0.018552
      5.96531      6.20868     15.51064        -0.008942      0.009612     -0.009809
     -1.18174      2.07172      5.10160        -0.005540     -0.002406      0.004970
      8.08577      2.27321     12.06170        -0.084676      0.031533      0.008761
     -1.19125      2.08194     18.96328        -0.000232      0.000263      0.005552
      0.03368      5.51214      6.82035         0.004540     -0.018432      0.015167
      0.01706      5.48043     13.83446         0.004627     -0.014503     -0.008105
      0.01827      5.52187     20.68451        -0.000369     -0.001458      0.004570
      4.75472      2.85179      6.79277        -0.020407      0.007961     -0.004855
      4.74518      2.77346     13.77724        -0.006381     -0.003016      0.025556
      4.77441      2.78205     20.65891        -0.000377      0.000969      0.003938
      4.80113      2.76174      3.38038         0.000798     -0.003513      0.002883
      4.77052      2.72727     10.25750        -0.018261      0.004207     -0.004624
      4.78829      2.75462     17.24663         0.003894     -0.005513      0.000564
      0.00243      5.56236      3.35716        -0.001435     -0.000982      0.005891
     -0.00021      5.57501     10.28646         0.000013      0.008717      0.001704
     -0.01007      5.52682     17.23339        -0.002479      0.002492      0.006610
      3.68790      0.27212      1.65618         0.003874      0.004889      0.001418
      3.63825      0.25896      8.57160         0.034855      0.011378      0.005852
      3.66362      0.24442     15.48227         0.014467      0.058210     -0.005536
      1.12041      8.05404      5.13898         0.004880      0.030231     -0.013385
      1.15261      8.00458     12.06065         0.034552     -0.022541      0.058977
      1.10917      8.03180     18.95258         0.009884     -0.001341      0.002084
      7.51605      3.06938      1.67060        -0.009306     -0.000743      0.004593
      7.52121      3.06244      8.60088         0.000180      0.018217      0.009444
      7.49198      3.05697     15.50453        -0.076043     -0.014013      0.008805
     -2.68653      5.22648      5.09267        -0.031715     -0.021565     -0.025457
     -2.74709      5.26502     12.03084         0.004863      0.062145      0.061306
     -2.71637      5.22553     18.94430        -0.002089      0.012020     -0.002278
      3.16897      4.98537      1.67001         0.002783     -0.004324      0.003849
      3.16149      4.99061      8.57887        -0.000314      0.006366      0.068436
      3.15500      4.96074     15.50121         0.050342     -0.049931     -0.010602
      1.62913      3.31834      5.13451         0.008767     -0.028980      0.003428
      1.57210      3.19884     12.05788        -0.069132     -0.055284      0.035751
      1.62508      3.31656     18.94948        -0.009930     -0.010121      0.002703
     -4.76738      8.24797      6.34122        -0.014400     -0.015875      0.013314
      0.15626      0.35864     13.02424         0.044331      0.189148     -0.076165
      0.00814      0.00876     20.14728         0.000201     -0.002199      0.013950
      0.01248      0.00763      2.88437        -0.002612     -0.003763      0.015654
      0.25577      0.61395     11.41785        -0.029483      0.078828     -0.047737
      4.77235      8.27131     16.69428        -0.000187      0.000668     -0.009761
      4.39068      7.39284      9.62075         0.085528      0.249039      0.030757
 -----------------------------------------------------------------------------------
    total drift:                                0.001912      0.002143     -0.004937


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.33832751 eV

  energy  without entropy=     -941.33832751  energy(sigma->0) =     -941.33832751
 
 d Force = 0.1812426E-01[ 0.171E-01, 0.191E-01]  d Energy = 0.1815190E-01-0.276E-04
 d Force = 0.9876992E+00[ 0.968E+00, 0.101E+01]  d Ewald  = 0.9877201E+00-0.209E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.58631     -4.39598     -0.43471
     -4.39598    -51.56068     -0.70809
     -0.43471     -0.70809    -50.15936
  FORCES: max atom, RMS     0.265107    0.053468
  FORCE total and by dimension    0.616618    0.249039
  Stress total and by dimension   87.035188   51.560675
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.183E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2826
 eigenvalue spectrum of G is  0.0326  0.5325


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61449.05 KBytes
  max/ min on nodes  :       5753.79       4783.80

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.21: real time   13.27


----------------------------------------- Iteration   27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.71

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) :-0.3051963E-02  (-0.1920433E-01)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8790722 magnetization 

 Broyden mixing:
  rms(total) = 0.23141E-01    rms(broyden)= 0.23117E-01
  rms(prec ) = 0.23322E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.90279201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76285536
  PAW double counting   =    101759.68446045  -101756.07489123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.17411743
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34137991 eV

  energy without entropy =     -941.34137991  energy(sigma->0) =     -941.34137991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5402827E-03  (-0.6579893E-03)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8791321 magnetization 

 Broyden mixing:
  rms(total) = 0.73753E-02    rms(broyden)= 0.73631E-02
  rms(prec ) = 0.77896E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1490
  1.1490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.90969545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76353801
  PAW double counting   =    101759.47468983  -101755.86582606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16773149
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34192019 eV

  energy without entropy =     -941.34192019  energy(sigma->0) =     -941.34192019


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4396
 total energy-change (2. order) : 0.1147880E-03  (-0.2547066E-04)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8790736 magnetization 

 Broyden mixing:
  rms(total) = 0.36993E-02    rms(broyden)= 0.36967E-02
  rms(prec ) = 0.39802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5252
  0.9879  2.0624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.91722040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76415197
  PAW double counting   =    101759.81153159  -101756.20281714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16055639
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34180540 eV

  energy without entropy =     -941.34180540  energy(sigma->0) =     -941.34180540


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4182
 total energy-change (2. order) : 0.3441103E-04  (-0.1433370E-04)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8790270 magnetization 

 Broyden mixing:
  rms(total) = 0.91208E-03    rms(broyden)= 0.90984E-03
  rms(prec ) = 0.10653E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4478
  2.1758  1.0839  1.0839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.91728796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76416138
  PAW double counting   =    101760.10306885  -101756.49407926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16073896
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34177099 eV

  energy without entropy =     -941.34177099  energy(sigma->0) =     -941.34177099


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  5277
 total energy-change (2. order) : 0.4140646E-05  (-0.1917866E-05)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8790232 magnetization 

 Broyden mixing:
  rms(total) = 0.50636E-03    rms(broyden)= 0.50577E-03
  rms(prec ) = 0.58495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4345
  2.4209  1.0037  1.1567  1.1567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.91636965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76404252
  PAW double counting   =    101760.10932807  -101756.50009803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16177473
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34176685 eV

  energy without entropy =     -941.34176685  energy(sigma->0) =     -941.34176685


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.05

 eigenvalue-minimisations  :  3633
 total energy-change (2. order) : 0.7459021E-06  (-0.3735069E-06)
 number of electron     863.9999974 magnetization 
 augmentation part      122.8790232 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.70529552
  -Hartree energ DENC   =    -17301.91759598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76408338
  PAW double counting   =    101760.12001257  -101756.51059441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16077662
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.34176611 eV

  energy without entropy =     -941.34176611  energy(sigma->0) =     -941.34176611


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2465       2 -71.5902       3 -71.6003       4 -71.3285       5 -71.8020
       6 -71.2541       7 -71.2317       8 -71.5728       9 -71.6411      10 -71.3632
      11 -71.7259      12 -71.2564      13 -71.2489      14 -71.4961      15 -71.6223
      16 -71.3084      17 -71.7982      18 -71.2495      19 -71.2990      20 -71.7857
      21 -71.3381      22 -71.2208      23 -71.6391      24 -71.4627      25 -71.3315
      26 -71.7340      27 -71.3337      28 -71.2092      29 -71.6818      30 -71.4800
      31 -71.2858      32 -71.9204      33 -71.3521      34 -71.2188      35 -71.6827
      36 -71.4779      37 -71.4544      38 -71.8103      39 -71.7768      40 -71.5759
      41 -72.0357      42 -71.5262      43 -71.4605      44 -71.7266      45 -71.7915
      46 -71.5726      47 -71.9917      48 -71.5312      49 -71.4654      50 -71.8132
      51 -71.7555      52 -71.5464      53 -72.1014      54 -71.5251      55 -71.4397
      56 -71.8049      57 -71.7282      58 -71.5210      59 -72.1574      60 -71.5047
      61 -71.4279      62 -71.7970      63 -71.7451      64 -71.5351      65 -72.0657
      66 -71.5039      67 -71.4385      68 -71.7222      69 -71.7524      70 -71.5249
      71 -72.1112      72 -71.5059      73 -70.9080      74 -71.0572      75 -71.1841
      76 -71.0396      77 -74.6317      78 -70.9699      79 -44.3259      80 -44.9441
      81 -44.5256      82 -44.4251      83 -45.1481      84 -44.3911      85 -44.3204
      86 -44.6001      87 -44.5728      88 -44.4433      89 -45.0486      90 -44.3859
      91 -44.3116      92 -44.6923      93 -44.5827      94 -44.4395      95 -45.1075
      96 -44.3778      97 -44.8763      98 -44.9851      99 -44.6572     100 -44.6908
     101 -45.0034     102 -44.5704     103 -44.7028     104 -45.1071     105 -44.8204
     106 -44.5783     107 -45.0198     108 -44.7267     109 -86.2775     110 -86.6459
     111 -86.5727     112 -86.3599     113 -86.8787     114 -86.3408     115 -86.2692
     116 -86.6465     117 -86.5909     118 -86.3810     119 -86.8149     120 -86.3401
     121 -86.2775     122 -86.5994     123 -86.5916     124 -86.3633     125 -86.8911
     126 -86.3439     127 -35.7680     128 -38.2335     129 -35.6777     130 -35.6322
     131 -38.0569     132 -35.8847     133 -35.8043
 
 
 
 E-fermi :   2.2859     XC(G=0): -10.0053     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2726      2.00000
      2     -36.2540      2.00000
      3     -36.2152      2.00000
      4     -36.1957      2.00000
      5     -36.1403      2.00000
      6     -36.1221      2.00000
      7     -36.1099      2.00000
      8     -36.0477      2.00000
      9     -35.9812      2.00000
     10     -35.9312      2.00000
     11     -35.8462      2.00000
     12     -35.8244      2.00000
     13     -35.8170      2.00000
     14     -35.8065      2.00000
     15     -35.7685      2.00000
     16     -35.7291      2.00000
     17     -35.7080      2.00000
     18     -35.6997      2.00000
     19     -35.6984      2.00000
     20     -35.6894      2.00000
     21     -35.6580      2.00000
     22     -35.5662      2.00000
     23     -35.5615      2.00000
     24     -35.5490      2.00000
     25     -35.5157      2.00000
     26     -35.5103      2.00000
     27     -35.5027      2.00000
     28     -35.4491      2.00000
     29     -35.4442      2.00000
     30     -35.4364      2.00000
     31     -19.3284      2.00000
     32     -18.6360      2.00000
     33     -18.5546      2.00000
     34     -18.5038      2.00000
     35     -18.3563      2.00000
     36     -18.3396      2.00000
     37     -18.3128      2.00000
     38     -18.2725      2.00000
     39     -18.2340      2.00000
     40     -18.2138      2.00000
     41     -18.1039      2.00000
     42     -18.0767      2.00000
     43     -18.0460      2.00000
     44     -18.0354      2.00000
     45     -18.0164      2.00000
     46     -18.0123      2.00000
     47     -17.9693      2.00000
     48     -17.8903      2.00000
     49     -17.8851      2.00000
     50     -17.6677      2.00000
     51     -17.5925      2.00000
     52     -17.5272      2.00000
     53     -17.4953      2.00000
     54     -17.4760      2.00000
     55     -17.4326      2.00000
     56     -17.4040      2.00000
     57     -17.3793      2.00000
     58     -17.3668      2.00000
     59     -17.3584      2.00000
     60     -17.3340      2.00000
     61     -17.2933      2.00000
     62     -17.2881      2.00000
     63     -17.2856      2.00000
     64     -17.2745      2.00000
     65     -17.2604      2.00000
     66     -17.2312      2.00000
     67     -17.2005      2.00000
     68     -17.1902      2.00000
     69     -17.1763      2.00000
     70     -17.1593      2.00000
     71     -17.1556      2.00000
     72     -17.1358      2.00000
     73     -17.1279      2.00000
     74     -17.1211      2.00000
     75     -17.0863      2.00000
     76     -17.0808      2.00000
     77     -17.0717      2.00000
     78     -17.0620      2.00000
     79     -17.0546      2.00000
     80     -17.0484      2.00000
     81     -17.0366      2.00000
     82     -17.0336      2.00000
     83     -17.0258      2.00000
     84     -16.9997      2.00000
     85     -16.9863      2.00000
     86     -16.9733      2.00000
     87     -16.9727      2.00000
     88     -16.9525      2.00000
     89     -16.9499      2.00000
     90     -16.9435      2.00000
     91     -16.9418      2.00000
     92     -16.9220      2.00000
     93     -16.9112      2.00000
     94     -16.9034      2.00000
     95     -16.8812      2.00000
     96     -16.8751      2.00000
     97     -16.8690      2.00000
     98     -16.8587      2.00000
     99     -16.8572      2.00000
    100     -16.8486      2.00000
    101     -16.8334      2.00000
    102     -16.8256      2.00000
    103     -16.8235      2.00000
    104     -16.8056      2.00000
    105     -16.7971      2.00000
    106     -16.7833      2.00000
    107     -16.7700      2.00000
    108     -16.7692      2.00000
    109     -16.7626      2.00000
    110     -16.7553      2.00000
    111     -16.7378      2.00000
    112     -16.7238      2.00000
    113     -16.7045      2.00000
    114     -16.6997      2.00000
    115     -16.6964      2.00000
    116     -16.6873      2.00000
    117     -16.6814      2.00000
    118     -16.6779      2.00000
    119     -16.6657      2.00000
    120     -16.6635      2.00000
    121     -16.6429      2.00000
    122     -16.6354      2.00000
    123     -16.6045      2.00000
    124     -16.6025      2.00000
    125     -16.5887      2.00000
    126     -16.5811      2.00000
    127     -16.5691      2.00000
    128     -16.5669      2.00000
    129     -16.5520      2.00000
    130     -16.5493      2.00000
    131     -16.5448      2.00000
    132     -16.4845      2.00000
    133     -16.4764      2.00000
    134     -16.4550      2.00000
    135     -16.4353      2.00000
    136     -16.4325      2.00000
    137     -16.4086      2.00000
    138     -16.3561      2.00000
    139     -16.3504      2.00000
    140     -15.7324      2.00000
    141     -15.6713      2.00000
    142     -15.6520      2.00000
    143     -15.6269      2.00000
    144     -15.5471      2.00000
    145     -15.4979      2.00000
    146     -15.4607      2.00000
    147     -15.4405      2.00000
    148     -15.4213      2.00000
    149     -15.3924      2.00000
    150     -15.3827      2.00000
    151     -15.3668      2.00000
    152     -15.3593      2.00000
    153     -15.3558      2.00000
    154     -15.3417      2.00000
    155     -15.3133      2.00000
    156     -15.3018      2.00000
    157     -15.2827      2.00000
    158     -15.2484      2.00000
    159     -15.2358      2.00000
    160     -15.2075      2.00000
    161     -15.1984      2.00000
    162     -15.1885      2.00000
    163     -15.1831      2.00000
    164     -15.1776      2.00000
    165     -15.1688      2.00000
    166     -15.1578      2.00000
    167     -15.1476      2.00000
    168     -15.1344      2.00000
    169     -15.1283      2.00000
    170     -15.0994      2.00000
    171     -15.0955      2.00000
    172     -15.0698      2.00000
    173     -15.0641      2.00000
    174     -15.0608      2.00000
    175     -15.0179      2.00000
    176     -14.9906      2.00000
    177     -14.9710      2.00000
    178     -14.9689      2.00000
    179     -14.9569      2.00000
    180     -14.9528      2.00000
    181     -14.9409      2.00000
    182     -14.9364      2.00000
    183     -14.9356      2.00000
    184     -14.9322      2.00000
    185     -14.8962      2.00000
    186     -14.8597      2.00000
    187     -14.8552      2.00000
    188     -14.8431      2.00000
    189     -14.8387      2.00000
    190     -14.8305      2.00000
    191     -14.7669      2.00000
    192     -14.7635      2.00000
    193     -14.7496      2.00000
    194     -14.7397      2.00000
    195     -14.6543      2.00000
    196     -14.5899      2.00000
    197     -14.5392      2.00000
    198     -14.4575      2.00000
    199      -7.2299      2.00000
    200      -5.4961      2.00000
    201      -5.2417      2.00000
    202      -5.1910      2.00000
    203      -5.1664      2.00000
    204      -5.1112      2.00000
    205      -4.9916      2.00000
    206      -4.9668      2.00000
    207      -4.9430      2.00000
    208      -4.9287      2.00000
    209      -4.9196      2.00000
    210      -4.8173      2.00000
    211      -4.7389      2.00000
    212      -4.7323      2.00000
    213      -4.6801      2.00000
    214      -4.6708      2.00000
    215      -4.6491      2.00000
    216      -4.5962      2.00000
    217      -4.5919      2.00000
    218      -3.6382      2.00000
    219      -3.3355      2.00000
    220      -3.3091      2.00000
    221      -3.2445      2.00000
    222      -3.1496      2.00000
    223      -3.0967      2.00000
    224      -3.0798      2.00000
    225      -3.0690      2.00000
    226      -3.0582      2.00000
    227      -3.0327      2.00000
    228      -2.9911      2.00000
    229      -2.9469      2.00000
    230      -2.9299      2.00000
    231      -2.9098      2.00000
    232      -2.8729      2.00000
    233      -2.8483      2.00000
    234      -2.8439      2.00000
    235      -2.8351      2.00000
    236      -2.8215      2.00000
    237      -2.8188      2.00000
    238      -2.8005      2.00000
    239      -2.7906      2.00000
    240      -2.7810      2.00000
    241      -2.7606      2.00000
    242      -2.7529      2.00000
    243      -2.7309      2.00000
    244      -2.7199      2.00000
    245      -2.6831      2.00000
    246      -2.6644      2.00000
    247      -2.6559      2.00000
    248      -2.6344      2.00000
    249      -2.6286      2.00000
    250      -2.6108      2.00000
    251      -2.6070      2.00000
    252      -2.5769      2.00000
    253      -2.5630      2.00000
    254      -2.5365      2.00000
    255      -2.5328      2.00000
    256      -2.5227      2.00000
    257      -2.4734      2.00000
    258      -2.4642      2.00000
    259      -2.4533      2.00000
    260      -2.4422      2.00000
    261      -2.3699      2.00000
    262      -2.3566      2.00000
    263      -2.3528      2.00000
    264      -2.3495      2.00000
    265      -2.3359      2.00000
    266      -2.3057      2.00000
    267      -2.2959      2.00000
    268      -2.2849      2.00000
    269      -2.2301      2.00000
    270      -2.2030      2.00000
    271      -2.2001      2.00000
    272      -2.1905      2.00000
    273      -2.1712      2.00000
    274      -2.1604      2.00000
    275      -2.1266      2.00000
    276      -1.9845      2.00000
    277      -1.8257      2.00000
    278      -1.6629      2.00000
    279      -1.3427      2.00000
    280      -1.2631      2.00000
    281      -1.0851      2.00000
    282      -1.0641      2.00000
    283      -1.0359      2.00000
    284      -1.0083      2.00000
    285      -0.9185      2.00000
    286      -0.8985      2.00000
    287      -0.8794      2.00000
    288      -0.8552      2.00000
    289      -0.8400      2.00000
    290      -0.8159      2.00000
    291      -0.7560      2.00000
    292      -0.7425      2.00000
    293      -0.7294      2.00000
    294      -0.7029      2.00000
    295      -0.6753      2.00000
    296      -0.6645      2.00000
    297      -0.6425      2.00000
    298      -0.6238      2.00000
    299      -0.5997      2.00000
    300      -0.5887      2.00000
    301      -0.5878      2.00000
    302      -0.5722      2.00000
    303      -0.5320      2.00000
    304      -0.5252      2.00000
    305      -0.5195      2.00000
    306      -0.5017      2.00000
    307      -0.4465      2.00000
    308      -0.4382      2.00000
    309      -0.4190      2.00000
    310      -0.4100      2.00000
    311      -0.3998      2.00000
    312      -0.3986      2.00000
    313      -0.3951      2.00000
    314      -0.3779      2.00000
    315      -0.3628      2.00000
    316      -0.3388      2.00000
    317      -0.3069      2.00000
    318      -0.2946      2.00000
    319      -0.2827      2.00000
    320      -0.2735      2.00000
    321      -0.2500      2.00000
    322      -0.2388      2.00000
    323      -0.2360      2.00000
    324      -0.2318      2.00000
    325      -0.1795      2.00000
    326      -0.1753      2.00000
    327      -0.1358      2.00000
    328      -0.1239      2.00000
    329      -0.1119      2.00000
    330      -0.0987      2.00000
    331      -0.0925      2.00000
    332      -0.0824      2.00000
    333      -0.0617      2.00000
    334      -0.0563      2.00000
    335      -0.0351      2.00000
    336       0.0030      2.00000
    337       0.0077      2.00000
    338       0.0303      2.00000
    339       0.0853      2.00000
    340       0.1071      2.00000
    341       0.1229      2.00000
    342       0.1253      2.00000
    343       0.1414      2.00000
    344       0.1562      2.00000
    345       0.1886      2.00000
    346       0.2124      2.00000
    347       0.2223      2.00000
    348       0.2398      2.00000
    349       0.2620      2.00000
    350       0.2655      2.00000
    351       0.2858      2.00000
    352       0.2883      2.00000
    353       0.2996      2.00000
    354       0.3133      2.00000
    355       0.3673      2.00000
    356       0.3694      2.00000
    357       0.4008      2.00000
    358       0.4117      2.00000
    359       0.4270      2.00000
    360       0.4293      2.00000
    361       0.4444      2.00000
    362       0.4489      2.00000
    363       0.5232      2.00000
    364       0.5254      2.00000
    365       0.5650      2.00000
    366       0.6440      2.00000
    367       0.6471      2.00000
    368       0.7732      2.00000
    369       0.8006      2.00000
    370       0.8797      2.00000
    371       0.8979      2.00000
    372       0.9060      2.00000
    373       0.9612      2.00000
    374       0.9981      2.00000
    375       1.0144      2.00000
    376       1.0253      2.00000
    377       1.0471      2.00000
    378       1.0571      2.00000
    379       1.0799      2.00000
    380       1.0950      2.00000
    381       1.1203      2.00000
    382       1.1285      2.00000
    383       1.1326      2.00000
    384       1.1540      2.00000
    385       1.1726      2.00000
    386       1.1859      2.00000
    387       1.2014      2.00000
    388       1.2197      2.00000
    389       1.2420      2.00000
    390       1.2507      2.00000
    391       1.2563      2.00000
    392       1.2711      2.00000
    393       1.2843      2.00000
    394       1.3038      2.00000
    395       1.3283      2.00000
    396       1.3468      2.00000
    397       1.3647      2.00000
    398       1.4035      2.00000
    399       1.4329      2.00000
    400       1.4420      2.00000
    401       1.4445      2.00000
    402       1.4572      2.00000
    403       1.4682      2.00000
    404       1.4749      2.00000
    405       1.4797      2.00000
    406       1.4973      2.00000
    407       1.5067      2.00000
    408       1.5578      2.00000
    409       1.5609      2.00000
    410       1.5725      2.00000
    411       1.5757      2.00000
    412       1.5853      2.00000
    413       1.5976      2.00000
    414       1.5988      2.00000
    415       1.6472      2.00000
    416       1.6547      2.00000
    417       1.6698      2.00000
    418       1.6961      2.00000
    419       1.7176      2.00000
    420       1.7369      2.00000
    421       1.7503      2.00000
    422       1.7770      2.00000
    423       1.7912      2.00000
    424       1.8173      2.00000
    425       1.8238      2.00000
    426       1.8789      2.00000
    427       1.9070      2.00000
    428       1.9104      2.00000
    429       1.9194      2.00000
    430       1.9859      2.00000
    431       1.9890      2.00000
    432       2.0030      2.00000
    433       6.7568      0.00000
    434       7.5417      0.00000
    435       7.7104      0.00000
    436       8.0862      0.00000
    437       8.1463      0.00000
    438       8.1574      0.00000
    439       8.1899      0.00000
    440       8.3717      0.00000
    441       8.4358      0.00000
    442       8.4929      0.00000
    443       8.5321      0.00000
    444       8.5568      0.00000
    445       8.5594      0.00000
    446       8.5763      0.00000
    447       8.5828      0.00000
    448       8.6189      0.00000
    449       8.6393      0.00000
    450       8.6775      0.00000
    451       8.7028      0.00000
    452       8.7320      0.00000
    453       8.7543      0.00000
    454       8.7631      0.00000
    455       8.8339      0.00000
    456       8.8471      0.00000
    457       8.8815      0.00000
    458       8.9106      0.00000
    459       8.9200      0.00000
    460       8.9318      0.00000
    461       8.9363      0.00000
    462       8.9479      0.00000
    463       8.9685      0.00000
    464       8.9786      0.00000
    465       8.9930      0.00000
    466       9.0091      0.00000
    467       9.0253      0.00000
    468       9.0506      0.00000
    469       9.0764      0.00000
    470       9.1315      0.00000
    471       9.1495      0.00000
    472       9.1586      0.00000
    473       9.1886      0.00000
    474       9.2047      0.00000
    475       9.2196      0.00000
    476       9.2327      0.00000
    477       9.2583      0.00000
    478       9.2645      0.00000
    479       9.2843      0.00000
    480       9.2905      0.00000
    481       9.3001      0.00000
    482       9.3137      0.00000
    483       9.3144      0.00000
    484       9.3353      0.00000
    485       9.3592      0.00000
    486       9.3798      0.00000
    487       9.4055      0.00000
    488       9.4388      0.00000
    489       9.4433      0.00000
    490       9.4563      0.00000
    491       9.4614      0.00000
    492       9.4802      0.00000
    493       9.4836      0.00000
    494       9.4994      0.00000
    495       9.5079      0.00000
    496       9.5206      0.00000
    497       9.5263      0.00000
    498       9.5423      0.00000
    499       9.5817      0.00000
    500       9.5927      0.00000
    501       9.6017      0.00000
    502       9.6224      0.00000
    503       9.6310      0.00000
    504       9.6419      0.00000
    505       9.6529      0.00000
    506       9.6719      0.00000
    507       9.6805      0.00000
    508       9.6977      0.00000
    509       9.7060      0.00000
    510       9.7300      0.00000
    511       9.7447      0.00000
    512       9.7552      0.00000
    513       9.7652      0.00000
    514       9.7722      0.00000
    515       9.7906      0.00000
    516       9.8119      0.00000
    517       9.8170      0.00000
    518       9.8335      0.00000
    519       9.8452      0.00000
    520       9.8518      0.00000
    521       9.8852      0.00000
    522       9.8876      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2726      2.00000
      2     -36.2540      2.00000
      3     -36.2152      2.00000
      4     -36.1957      2.00000
      5     -36.1403      2.00000
      6     -36.1221      2.00000
      7     -36.1099      2.00000
      8     -36.0477      2.00000
      9     -35.9812      2.00000
     10     -35.9312      2.00000
     11     -35.8462      2.00000
     12     -35.8244      2.00000
     13     -35.8170      2.00000
     14     -35.8065      2.00000
     15     -35.7685      2.00000
     16     -35.7291      2.00000
     17     -35.7080      2.00000
     18     -35.6997      2.00000
     19     -35.6984      2.00000
     20     -35.6894      2.00000
     21     -35.6580      2.00000
     22     -35.5662      2.00000
     23     -35.5615      2.00000
     24     -35.5490      2.00000
     25     -35.5157      2.00000
     26     -35.5103      2.00000
     27     -35.5027      2.00000
     28     -35.4491      2.00000
     29     -35.4442      2.00000
     30     -35.4364      2.00000
     31     -19.3359      2.00000
     32     -18.6618      2.00000
     33     -18.5181      2.00000
     34     -18.4739      2.00000
     35     -18.3885      2.00000
     36     -18.3344      2.00000
     37     -18.3172      2.00000
     38     -18.2691      2.00000
     39     -18.2289      2.00000
     40     -18.1898      2.00000
     41     -18.1176      2.00000
     42     -18.0980      2.00000
     43     -18.0565      2.00000
     44     -18.0382      2.00000
     45     -18.0121      2.00000
     46     -17.9987      2.00000
     47     -17.9757      2.00000
     48     -17.9101      2.00000
     49     -17.8580      2.00000
     50     -17.6344      2.00000
     51     -17.6028      2.00000
     52     -17.5441      2.00000
     53     -17.4728      2.00000
     54     -17.4595      2.00000
     55     -17.4459      2.00000
     56     -17.4210      2.00000
     57     -17.3891      2.00000
     58     -17.3598      2.00000
     59     -17.3417      2.00000
     60     -17.3187      2.00000
     61     -17.3055      2.00000
     62     -17.2966      2.00000
     63     -17.2850      2.00000
     64     -17.2573      2.00000
     65     -17.2396      2.00000
     66     -17.2138      2.00000
     67     -17.2099      2.00000
     68     -17.1935      2.00000
     69     -17.1838      2.00000
     70     -17.1713      2.00000
     71     -17.1654      2.00000
     72     -17.1466      2.00000
     73     -17.1224      2.00000
     74     -17.1156      2.00000
     75     -17.0990      2.00000
     76     -17.0948      2.00000
     77     -17.0780      2.00000
     78     -17.0669      2.00000
     79     -17.0589      2.00000
     80     -17.0507      2.00000
     81     -17.0374      2.00000
     82     -17.0277      2.00000
     83     -17.0202      2.00000
     84     -17.0156      2.00000
     85     -16.9908      2.00000
     86     -16.9776      2.00000
     87     -16.9751      2.00000
     88     -16.9605      2.00000
     89     -16.9531      2.00000
     90     -16.9395      2.00000
     91     -16.9365      2.00000
     92     -16.9276      2.00000
     93     -16.9144      2.00000
     94     -16.8933      2.00000
     95     -16.8895      2.00000
     96     -16.8821      2.00000
     97     -16.8722      2.00000
     98     -16.8597      2.00000
     99     -16.8559      2.00000
    100     -16.8436      2.00000
    101     -16.8280      2.00000
    102     -16.8176      2.00000
    103     -16.8135      2.00000
    104     -16.8018      2.00000
    105     -16.7916      2.00000
    106     -16.7794      2.00000
    107     -16.7723      2.00000
    108     -16.7683      2.00000
    109     -16.7541      2.00000
    110     -16.7468      2.00000
    111     -16.7404      2.00000
    112     -16.7254      2.00000
    113     -16.7212      2.00000
    114     -16.7101      2.00000
    115     -16.7058      2.00000
    116     -16.7020      2.00000
    117     -16.6906      2.00000
    118     -16.6795      2.00000
    119     -16.6650      2.00000
    120     -16.6424      2.00000
    121     -16.6330      2.00000
    122     -16.6240      2.00000
    123     -16.6072      2.00000
    124     -16.5925      2.00000
    125     -16.5908      2.00000
    126     -16.5851      2.00000
    127     -16.5785      2.00000
    128     -16.5636      2.00000
    129     -16.5519      2.00000
    130     -16.5511      2.00000
    131     -16.5380      2.00000
    132     -16.5022      2.00000
    133     -16.4769      2.00000
    134     -16.4507      2.00000
    135     -16.4401      2.00000
    136     -16.4135      2.00000
    137     -16.4013      2.00000
    138     -16.3718      2.00000
    139     -16.3484      2.00000
    140     -15.7377      2.00000
    141     -15.6743      2.00000
    142     -15.6373      2.00000
    143     -15.6085      2.00000
    144     -15.5359      2.00000
    145     -15.4917      2.00000
    146     -15.4795      2.00000
    147     -15.4538      2.00000
    148     -15.4324      2.00000
    149     -15.4042      2.00000
    150     -15.3738      2.00000
    151     -15.3722      2.00000
    152     -15.3593      2.00000
    153     -15.3445      2.00000
    154     -15.3295      2.00000
    155     -15.3166      2.00000
    156     -15.2989      2.00000
    157     -15.2864      2.00000
    158     -15.2469      2.00000
    159     -15.2297      2.00000
    160     -15.2223      2.00000
    161     -15.2107      2.00000
    162     -15.1982      2.00000
    163     -15.1892      2.00000
    164     -15.1819      2.00000
    165     -15.1768      2.00000
    166     -15.1679      2.00000
    167     -15.1497      2.00000
    168     -15.1410      2.00000
    169     -15.1220      2.00000
    170     -15.0969      2.00000
    171     -15.0796      2.00000
    172     -15.0753      2.00000
    173     -15.0573      2.00000
    174     -15.0457      2.00000
    175     -15.0353      2.00000
    176     -15.0179      2.00000
    177     -15.0077      2.00000
    178     -14.9870      2.00000
    179     -14.9774      2.00000
    180     -14.9585      2.00000
    181     -14.9320      2.00000
    182     -14.9200      2.00000
    183     -14.9168      2.00000
    184     -14.8990      2.00000
    185     -14.8873      2.00000
    186     -14.8695      2.00000
    187     -14.8579      2.00000
    188     -14.8463      2.00000
    189     -14.8279      2.00000
    190     -14.8007      2.00000
    191     -14.7755      2.00000
    192     -14.7623      2.00000
    193     -14.7409      2.00000
    194     -14.7273      2.00000
    195     -14.6356      2.00000
    196     -14.5834      2.00000
    197     -14.5273      2.00000
    198     -14.4607      2.00000
    199      -7.2303      2.00000
    200      -5.4120      2.00000
    201      -5.2938      2.00000
    202      -5.2118      2.00000
    203      -5.0988      2.00000
    204      -5.0703      2.00000
    205      -5.0026      2.00000
    206      -4.9815      2.00000
    207      -4.9649      2.00000
    208      -4.9344      2.00000
    209      -4.8838      2.00000
    210      -4.8041      2.00000
    211      -4.7948      2.00000
    212      -4.7505      2.00000
    213      -4.7042      2.00000
    214      -4.6802      2.00000
    215      -4.6620      2.00000
    216      -4.6075      2.00000
    217      -4.5402      2.00000
    218      -3.7669      2.00000
    219      -3.4206      2.00000
    220      -3.3929      2.00000
    221      -3.2772      2.00000
    222      -3.2033      2.00000
    223      -3.1351      2.00000
    224      -3.1111      2.00000
    225      -3.0946      2.00000
    226      -3.0711      2.00000
    227      -3.0553      2.00000
    228      -3.0135      2.00000
    229      -2.9881      2.00000
    230      -2.9645      2.00000
    231      -2.9588      2.00000
    232      -2.9295      2.00000
    233      -2.9223      2.00000
    234      -2.8995      2.00000
    235      -2.8594      2.00000
    236      -2.8018      2.00000
    237      -2.7905      2.00000
    238      -2.7759      2.00000
    239      -2.7677      2.00000
    240      -2.7550      2.00000
    241      -2.7370      2.00000
    242      -2.7329      2.00000
    243      -2.7187      2.00000
    244      -2.6984      2.00000
    245      -2.6857      2.00000
    246      -2.6696      2.00000
    247      -2.6499      2.00000
    248      -2.6370      2.00000
    249      -2.6283      2.00000
    250      -2.5923      2.00000
    251      -2.5901      2.00000
    252      -2.5753      2.00000
    253      -2.5593      2.00000
    254      -2.5408      2.00000
    255      -2.5162      2.00000
    256      -2.4945      2.00000
    257      -2.4844      2.00000
    258      -2.4563      2.00000
    259      -2.4466      2.00000
    260      -2.4033      2.00000
    261      -2.3828      2.00000
    262      -2.3722      2.00000
    263      -2.3455      2.00000
    264      -2.3339      2.00000
    265      -2.2829      2.00000
    266      -2.2707      2.00000
    267      -2.2349      2.00000
    268      -2.2245      2.00000
    269      -2.1984      2.00000
    270      -2.1769      2.00000
    271      -2.1506      2.00000
    272      -2.1248      2.00000
    273      -2.1199      2.00000
    274      -2.0929      2.00000
    275      -2.0557      2.00000
    276      -1.9775      2.00000
    277      -1.8265      2.00000
    278      -1.6579      2.00000
    279      -1.2026      2.00000
    280      -1.1510      2.00000
    281      -1.0719      2.00000
    282      -1.0547      2.00000
    283      -0.9763      2.00000
    284      -0.9676      2.00000
    285      -0.9457      2.00000
    286      -0.8625      2.00000
    287      -0.8398      2.00000
    288      -0.8209      2.00000
    289      -0.7954      2.00000
    290      -0.7768      2.00000
    291      -0.7480      2.00000
    292      -0.7344      2.00000
    293      -0.7209      2.00000
    294      -0.7042      2.00000
    295      -0.6912      2.00000
    296      -0.6705      2.00000
    297      -0.6567      2.00000
    298      -0.6404      2.00000
    299      -0.6124      2.00000
    300      -0.6046      2.00000
    301      -0.5964      2.00000
    302      -0.5637      2.00000
    303      -0.5498      2.00000
    304      -0.5405      2.00000
    305      -0.4967      2.00000
    306      -0.4909      2.00000
    307      -0.4690      2.00000
    308      -0.4534      2.00000
    309      -0.4386      2.00000
    310      -0.4220      2.00000
    311      -0.3926      2.00000
    312      -0.3710      2.00000
    313      -0.3642      2.00000
    314      -0.3547      2.00000
    315      -0.3411      2.00000
    316      -0.3329      2.00000
    317      -0.3056      2.00000
    318      -0.3001      2.00000
    319      -0.2901      2.00000
    320      -0.2847      2.00000
    321      -0.2613      2.00000
    322      -0.2358      2.00000
    323      -0.2253      2.00000
    324      -0.2240      2.00000
    325      -0.2083      2.00000
    326      -0.1922      2.00000
    327      -0.1783      2.00000
    328      -0.1486      2.00000
    329      -0.1448      2.00000
    330      -0.1263      2.00000
    331      -0.1180      2.00000
    332      -0.1083      2.00000
    333      -0.0681      2.00000
    334      -0.0608      2.00000
    335      -0.0465      2.00000
    336      -0.0039      2.00000
    337       0.0127      2.00000
    338       0.0162      2.00000
    339       0.0425      2.00000
    340       0.0500      2.00000
    341       0.0647      2.00000
    342       0.0880      2.00000
    343       0.0981      2.00000
    344       0.1282      2.00000
    345       0.1592      2.00000
    346       0.1715      2.00000
    347       0.2010      2.00000
    348       0.2194      2.00000
    349       0.2310      2.00000
    350       0.2462      2.00000
    351       0.2543      2.00000
    352       0.2822      2.00000
    353       0.3009      2.00000
    354       0.3336      2.00000
    355       0.3450      2.00000
    356       0.3750      2.00000
    357       0.4105      2.00000
    358       0.4265      2.00000
    359       0.4573      2.00000
    360       0.4720      2.00000
    361       0.4882      2.00000
    362       0.5295      2.00000
    363       0.5523      2.00000
    364       0.5632      2.00000
    365       0.6454      2.00000
    366       0.6766      2.00000
    367       0.6965      2.00000
    368       0.7171      2.00000
    369       0.7408      2.00000
    370       0.8039      2.00000
    371       0.8634      2.00000
    372       0.9072      2.00000
    373       0.9521      2.00000
    374       0.9782      2.00000
    375       1.0033      2.00000
    376       1.0352      2.00000
    377       1.0706      2.00000
    378       1.0853      2.00000
    379       1.1032      2.00000
    380       1.1127      2.00000
    381       1.1323      2.00000
    382       1.1623      2.00000
    383       1.1772      2.00000
    384       1.1819      2.00000
    385       1.2156      2.00000
    386       1.2254      2.00000
    387       1.2374      2.00000
    388       1.2493      2.00000
    389       1.2566      2.00000
    390       1.2629      2.00000
    391       1.2920      2.00000
    392       1.2997      2.00000
    393       1.3127      2.00000
    394       1.3151      2.00000
    395       1.3362      2.00000
    396       1.3580      2.00000
    397       1.3675      2.00000
    398       1.3929      2.00000
    399       1.3968      2.00000
    400       1.4147      2.00000
    401       1.4372      2.00000
    402       1.4414      2.00000
    403       1.4653      2.00000
    404       1.4719      2.00000
    405       1.4749      2.00000
    406       1.4931      2.00000
    407       1.5079      2.00000
    408       1.5158      2.00000
    409       1.5267      2.00000
    410       1.5394      2.00000
    411       1.5535      2.00000
    412       1.5711      2.00000
    413       1.5904      2.00000
    414       1.6016      2.00000
    415       1.6166      2.00000
    416       1.6229      2.00000
    417       1.6468      2.00000
    418       1.6637      2.00000
    419       1.6893      2.00000
    420       1.7036      2.00000
    421       1.7141      2.00000
    422       1.7378      2.00000
    423       1.7638      2.00000
    424       1.7779      2.00000
    425       1.7932      2.00000
    426       1.8083      2.00000
    427       1.8334      2.00000
    428       1.8768      2.00000
    429       1.9297      2.00000
    430       1.9625      2.00000
    431       1.9914      2.00000
    432       2.0393      2.00000
    433       7.1319      0.00000
    434       7.9043      0.00000
    435       7.9758      0.00000
    436       8.0630      0.00000
    437       8.1049      0.00000
    438       8.1785      0.00000
    439       8.2348      0.00000
    440       8.2951      0.00000
    441       8.3838      0.00000
    442       8.4591      0.00000
    443       8.4812      0.00000
    444       8.4921      0.00000
    445       8.5389      0.00000
    446       8.5660      0.00000
    447       8.5966      0.00000
    448       8.6041      0.00000
    449       8.6482      0.00000
    450       8.6837      0.00000
    451       8.7135      0.00000
    452       8.7275      0.00000
    453       8.7544      0.00000
    454       8.7964      0.00000
    455       8.8196      0.00000
    456       8.8299      0.00000
    457       8.8612      0.00000
    458       8.8778      0.00000
    459       8.8982      0.00000
    460       8.9112      0.00000
    461       8.9487      0.00000
    462       8.9734      0.00000
    463       9.0049      0.00000
    464       9.0145      0.00000
    465       9.0236      0.00000
    466       9.0293      0.00000
    467       9.0888      0.00000
    468       9.0916      0.00000
    469       9.1179      0.00000
    470       9.1287      0.00000
    471       9.1458      0.00000
    472       9.1658      0.00000
    473       9.1775      0.00000
    474       9.1962      0.00000
    475       9.2059      0.00000
    476       9.2208      0.00000
    477       9.2304      0.00000
    478       9.2550      0.00000
    479       9.2664      0.00000
    480       9.2769      0.00000
    481       9.2928      0.00000
    482       9.3112      0.00000
    483       9.3199      0.00000
    484       9.3348      0.00000
    485       9.3594      0.00000
    486       9.3660      0.00000
    487       9.3796      0.00000
    488       9.3962      0.00000
    489       9.3979      0.00000
    490       9.4099      0.00000
    491       9.4190      0.00000
    492       9.4429      0.00000
    493       9.4577      0.00000
    494       9.4616      0.00000
    495       9.4851      0.00000
    496       9.5147      0.00000
    497       9.5215      0.00000
    498       9.5381      0.00000
    499       9.5473      0.00000
    500       9.5601      0.00000
    501       9.5696      0.00000
    502       9.5886      0.00000
    503       9.6042      0.00000
    504       9.6081      0.00000
    505       9.6148      0.00000
    506       9.6357      0.00000
    507       9.6500      0.00000
    508       9.6653      0.00000
    509       9.6769      0.00000
    510       9.6889      0.00000
    511       9.7067      0.00000
    512       9.7177      0.00000
    513       9.7277      0.00000
    514       9.7413      0.00000
    515       9.7637      0.00000
    516       9.7679      0.00000
    517       9.7962      0.00000
    518       9.8175      0.00000
    519       9.8252      0.00000
    520       9.8301      0.00000
    521       9.8477      0.00000
    522       9.8836      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2726      2.00000
      2     -36.2540      2.00000
      3     -36.2152      2.00000
      4     -36.1957      2.00000
      5     -36.1403      2.00000
      6     -36.1221      2.00000
      7     -36.1099      2.00000
      8     -36.0477      2.00000
      9     -35.9812      2.00000
     10     -35.9312      2.00000
     11     -35.8462      2.00000
     12     -35.8244      2.00000
     13     -35.8170      2.00000
     14     -35.8065      2.00000
     15     -35.7685      2.00000
     16     -35.7291      2.00000
     17     -35.7080      2.00000
     18     -35.6997      2.00000
     19     -35.6984      2.00000
     20     -35.6894      2.00000
     21     -35.6580      2.00000
     22     -35.5662      2.00000
     23     -35.5615      2.00000
     24     -35.5490      2.00000
     25     -35.5157      2.00000
     26     -35.5103      2.00000
     27     -35.5027      2.00000
     28     -35.4491      2.00000
     29     -35.4442      2.00000
     30     -35.4364      2.00000
     31     -19.3351      2.00000
     32     -18.6570      2.00000
     33     -18.5464      2.00000
     34     -18.4527      2.00000
     35     -18.3738      2.00000
     36     -18.3436      2.00000
     37     -18.3360      2.00000
     38     -18.2527      2.00000
     39     -18.2315      2.00000
     40     -18.1904      2.00000
     41     -18.1250      2.00000
     42     -18.0984      2.00000
     43     -18.0494      2.00000
     44     -18.0309      2.00000
     45     -18.0131      2.00000
     46     -17.9940      2.00000
     47     -17.9796      2.00000
     48     -17.9219      2.00000
     49     -17.8531      2.00000
     50     -17.6256      2.00000
     51     -17.6037      2.00000
     52     -17.5394      2.00000
     53     -17.4694      2.00000
     54     -17.4600      2.00000
     55     -17.4410      2.00000
     56     -17.4254      2.00000
     57     -17.3893      2.00000
     58     -17.3680      2.00000
     59     -17.3357      2.00000
     60     -17.3206      2.00000
     61     -17.3070      2.00000
     62     -17.3037      2.00000
     63     -17.2764      2.00000
     64     -17.2592      2.00000
     65     -17.2402      2.00000
     66     -17.2210      2.00000
     67     -17.2084      2.00000
     68     -17.1938      2.00000
     69     -17.1892      2.00000
     70     -17.1798      2.00000
     71     -17.1641      2.00000
     72     -17.1351      2.00000
     73     -17.1187      2.00000
     74     -17.1084      2.00000
     75     -17.1034      2.00000
     76     -17.0908      2.00000
     77     -17.0796      2.00000
     78     -17.0698      2.00000
     79     -17.0626      2.00000
     80     -17.0499      2.00000
     81     -17.0420      2.00000
     82     -17.0244      2.00000
     83     -17.0135      2.00000
     84     -17.0088      2.00000
     85     -16.9927      2.00000
     86     -16.9821      2.00000
     87     -16.9813      2.00000
     88     -16.9708      2.00000
     89     -16.9589      2.00000
     90     -16.9560      2.00000
     91     -16.9395      2.00000
     92     -16.9297      2.00000
     93     -16.9015      2.00000
     94     -16.8891      2.00000
     95     -16.8826      2.00000
     96     -16.8775      2.00000
     97     -16.8690      2.00000
     98     -16.8586      2.00000
     99     -16.8485      2.00000
    100     -16.8400      2.00000
    101     -16.8309      2.00000
    102     -16.8180      2.00000
    103     -16.8064      2.00000
    104     -16.8012      2.00000
    105     -16.7945      2.00000
    106     -16.7839      2.00000
    107     -16.7801      2.00000
    108     -16.7653      2.00000
    109     -16.7572      2.00000
    110     -16.7553      2.00000
    111     -16.7461      2.00000
    112     -16.7362      2.00000
    113     -16.7163      2.00000
    114     -16.7075      2.00000
    115     -16.7061      2.00000
    116     -16.7008      2.00000
    117     -16.6891      2.00000
    118     -16.6729      2.00000
    119     -16.6623      2.00000
    120     -16.6399      2.00000
    121     -16.6328      2.00000
    122     -16.6249      2.00000
    123     -16.6074      2.00000
    124     -16.5946      2.00000
    125     -16.5887      2.00000
    126     -16.5833      2.00000
    127     -16.5778      2.00000
    128     -16.5622      2.00000
    129     -16.5535      2.00000
    130     -16.5497      2.00000
    131     -16.5365      2.00000
    132     -16.4995      2.00000
    133     -16.4779      2.00000
    134     -16.4547      2.00000
    135     -16.4404      2.00000
    136     -16.4099      2.00000
    137     -16.4016      2.00000
    138     -16.3762      2.00000
    139     -16.3456      2.00000
    140     -15.7193      2.00000
    141     -15.6813      2.00000
    142     -15.6218      2.00000
    143     -15.6155      2.00000
    144     -15.5354      2.00000
    145     -15.5008      2.00000
    146     -15.4920      2.00000
    147     -15.4499      2.00000
    148     -15.4246      2.00000
    149     -15.4015      2.00000
    150     -15.3819      2.00000
    151     -15.3737      2.00000
    152     -15.3623      2.00000
    153     -15.3476      2.00000
    154     -15.3344      2.00000
    155     -15.3194      2.00000
    156     -15.2960      2.00000
    157     -15.2833      2.00000
    158     -15.2489      2.00000
    159     -15.2380      2.00000
    160     -15.2205      2.00000
    161     -15.2015      2.00000
    162     -15.1950      2.00000
    163     -15.1853      2.00000
    164     -15.1829      2.00000
    165     -15.1774      2.00000
    166     -15.1640      2.00000
    167     -15.1561      2.00000
    168     -15.1405      2.00000
    169     -15.1153      2.00000
    170     -15.1026      2.00000
    171     -15.0898      2.00000
    172     -15.0749      2.00000
    173     -15.0574      2.00000
    174     -15.0483      2.00000
    175     -15.0327      2.00000
    176     -15.0093      2.00000
    177     -14.9995      2.00000
    178     -14.9902      2.00000
    179     -14.9747      2.00000
    180     -14.9551      2.00000
    181     -14.9360      2.00000
    182     -14.9233      2.00000
    183     -14.9118      2.00000
    184     -14.9008      2.00000
    185     -14.8934      2.00000
    186     -14.8676      2.00000
    187     -14.8584      2.00000
    188     -14.8439      2.00000
    189     -14.8340      2.00000
    190     -14.7953      2.00000
    191     -14.7725      2.00000
    192     -14.7659      2.00000
    193     -14.7416      2.00000
    194     -14.7268      2.00000
    195     -14.6361      2.00000
    196     -14.5844      2.00000
    197     -14.5270      2.00000
    198     -14.4607      2.00000
    199      -7.2301      2.00000
    200      -5.3891      2.00000
    201      -5.2862      2.00000
    202      -5.2510      2.00000
    203      -5.1059      2.00000
    204      -5.0646      2.00000
    205      -5.0079      2.00000
    206      -4.9704      2.00000
    207      -4.9541      2.00000
    208      -4.9408      2.00000
    209      -4.8867      2.00000
    210      -4.8034      2.00000
    211      -4.7939      2.00000
    212      -4.7480      2.00000
    213      -4.6998      2.00000
    214      -4.6782      2.00000
    215      -4.6657      2.00000
    216      -4.6102      2.00000
    217      -4.5407      2.00000
    218      -3.6927      2.00000
    219      -3.4971      2.00000
    220      -3.3769      2.00000
    221      -3.2668      2.00000
    222      -3.2388      2.00000
    223      -3.1345      2.00000
    224      -3.1214      2.00000
    225      -3.0951      2.00000
    226      -3.0612      2.00000
    227      -3.0489      2.00000
    228      -3.0110      2.00000
    229      -2.9907      2.00000
    230      -2.9691      2.00000
    231      -2.9683      2.00000
    232      -2.9606      2.00000
    233      -2.9110      2.00000
    234      -2.8940      2.00000
    235      -2.8791      2.00000
    236      -2.8008      2.00000
    237      -2.7943      2.00000
    238      -2.7843      2.00000
    239      -2.7470      2.00000
    240      -2.7422      2.00000
    241      -2.7279      2.00000
    242      -2.7190      2.00000
    243      -2.7114      2.00000
    244      -2.7018      2.00000
    245      -2.6885      2.00000
    246      -2.6802      2.00000
    247      -2.6614      2.00000
    248      -2.6449      2.00000
    249      -2.6224      2.00000
    250      -2.6086      2.00000
    251      -2.5946      2.00000
    252      -2.5605      2.00000
    253      -2.5507      2.00000
    254      -2.5439      2.00000
    255      -2.5170      2.00000
    256      -2.4979      2.00000
    257      -2.4790      2.00000
    258      -2.4544      2.00000
    259      -2.4442      2.00000
    260      -2.3995      2.00000
    261      -2.3906      2.00000
    262      -2.3771      2.00000
    263      -2.3380      2.00000
    264      -2.3352      2.00000
    265      -2.2955      2.00000
    266      -2.2734      2.00000
    267      -2.2273      2.00000
    268      -2.2188      2.00000
    269      -2.1863      2.00000
    270      -2.1793      2.00000
    271      -2.1501      2.00000
    272      -2.1293      2.00000
    273      -2.1012      2.00000
    274      -2.0885      2.00000
    275      -2.0574      2.00000
    276      -1.9779      2.00000
    277      -1.8138      2.00000
    278      -1.6574      2.00000
    279      -1.1987      2.00000
    280      -1.1522      2.00000
    281      -1.0793      2.00000
    282      -1.0573      2.00000
    283      -0.9910      2.00000
    284      -0.9474      2.00000
    285      -0.9313      2.00000
    286      -0.8920      2.00000
    287      -0.8507      2.00000
    288      -0.8162      2.00000
    289      -0.7949      2.00000
    290      -0.7764      2.00000
    291      -0.7423      2.00000
    292      -0.7288      2.00000
    293      -0.7174      2.00000
    294      -0.7055      2.00000
    295      -0.6826      2.00000
    296      -0.6604      2.00000
    297      -0.6463      2.00000
    298      -0.6382      2.00000
    299      -0.6275      2.00000
    300      -0.6147      2.00000
    301      -0.5850      2.00000
    302      -0.5608      2.00000
    303      -0.5404      2.00000
    304      -0.5352      2.00000
    305      -0.5305      2.00000
    306      -0.4854      2.00000
    307      -0.4726      2.00000
    308      -0.4612      2.00000
    309      -0.4432      2.00000
    310      -0.4291      2.00000
    311      -0.3937      2.00000
    312      -0.3905      2.00000
    313      -0.3680      2.00000
    314      -0.3564      2.00000
    315      -0.3394      2.00000
    316      -0.3194      2.00000
    317      -0.3108      2.00000
    318      -0.2976      2.00000
    319      -0.2883      2.00000
    320      -0.2670      2.00000
    321      -0.2625      2.00000
    322      -0.2331      2.00000
    323      -0.2305      2.00000
    324      -0.2241      2.00000
    325      -0.2067      2.00000
    326      -0.1998      2.00000
    327      -0.1724      2.00000
    328      -0.1543      2.00000
    329      -0.1396      2.00000
    330      -0.1285      2.00000
    331      -0.1134      2.00000
    332      -0.0964      2.00000
    333      -0.0673      2.00000
    334      -0.0549      2.00000
    335      -0.0281      2.00000
    336      -0.0075      2.00000
    337      -0.0029      2.00000
    338       0.0138      2.00000
    339       0.0355      2.00000
    340       0.0532      2.00000
    341       0.0628      2.00000
    342       0.0767      2.00000
    343       0.0959      2.00000
    344       0.1364      2.00000
    345       0.1658      2.00000
    346       0.1733      2.00000
    347       0.1914      2.00000
    348       0.2132      2.00000
    349       0.2282      2.00000
    350       0.2532      2.00000
    351       0.2542      2.00000
    352       0.2817      2.00000
    353       0.3034      2.00000
    354       0.3316      2.00000
    355       0.3416      2.00000
    356       0.3823      2.00000
    357       0.4060      2.00000
    358       0.4239      2.00000
    359       0.4503      2.00000
    360       0.4794      2.00000
    361       0.4867      2.00000
    362       0.5186      2.00000
    363       0.5531      2.00000
    364       0.5629      2.00000
    365       0.6418      2.00000
    366       0.6760      2.00000
    367       0.6941      2.00000
    368       0.7209      2.00000
    369       0.7389      2.00000
    370       0.8045      2.00000
    371       0.8787      2.00000
    372       0.9218      2.00000
    373       0.9521      2.00000
    374       0.9890      2.00000
    375       1.0172      2.00000
    376       1.0500      2.00000
    377       1.0666      2.00000
    378       1.0890      2.00000
    379       1.0925      2.00000
    380       1.1089      2.00000
    381       1.1191      2.00000
    382       1.1545      2.00000
    383       1.1749      2.00000
    384       1.1997      2.00000
    385       1.2080      2.00000
    386       1.2170      2.00000
    387       1.2337      2.00000
    388       1.2468      2.00000
    389       1.2514      2.00000
    390       1.2638      2.00000
    391       1.2801      2.00000
    392       1.2945      2.00000
    393       1.3195      2.00000
    394       1.3307      2.00000
    395       1.3476      2.00000
    396       1.3577      2.00000
    397       1.3765      2.00000
    398       1.3877      2.00000
    399       1.4015      2.00000
    400       1.4177      2.00000
    401       1.4390      2.00000
    402       1.4437      2.00000
    403       1.4478      2.00000
    404       1.4663      2.00000
    405       1.4772      2.00000
    406       1.4947      2.00000
    407       1.5047      2.00000
    408       1.5109      2.00000
    409       1.5201      2.00000
    410       1.5320      2.00000
    411       1.5530      2.00000
    412       1.5736      2.00000
    413       1.5982      2.00000
    414       1.6066      2.00000
    415       1.6191      2.00000
    416       1.6195      2.00000
    417       1.6433      2.00000
    418       1.6692      2.00000
    419       1.6863      2.00000
    420       1.7075      2.00000
    421       1.7181      2.00000
    422       1.7362      2.00000
    423       1.7556      2.00000
    424       1.7827      2.00000
    425       1.8014      2.00000
    426       1.8107      2.00000
    427       1.8314      2.00000
    428       1.8758      2.00000
    429       1.9288      2.00000
    430       1.9626      2.00000
    431       1.9922      2.00000
    432       2.0379      2.00000
    433       7.1341      0.00000
    434       7.8547      0.00000
    435       7.9766      0.00000
    436       8.0720      0.00000
    437       8.1082      0.00000
    438       8.1752      0.00000
    439       8.2522      0.00000
    440       8.2940      0.00000
    441       8.3944      0.00000
    442       8.4525      0.00000
    443       8.4712      0.00000
    444       8.4866      0.00000
    445       8.5275      0.00000
    446       8.5775      0.00000
    447       8.6190      0.00000
    448       8.6241      0.00000
    449       8.6577      0.00000
    450       8.6897      0.00000
    451       8.7270      0.00000
    452       8.7520      0.00000
    453       8.7650      0.00000
    454       8.7833      0.00000
    455       8.8134      0.00000
    456       8.8344      0.00000
    457       8.8709      0.00000
    458       8.8842      0.00000
    459       8.9110      0.00000
    460       8.9255      0.00000
    461       8.9410      0.00000
    462       8.9554      0.00000
    463       8.9955      0.00000
    464       9.0073      0.00000
    465       9.0262      0.00000
    466       9.0307      0.00000
    467       9.0604      0.00000
    468       9.0936      0.00000
    469       9.1101      0.00000
    470       9.1383      0.00000
    471       9.1459      0.00000
    472       9.1581      0.00000
    473       9.1684      0.00000
    474       9.1923      0.00000
    475       9.1965      0.00000
    476       9.2171      0.00000
    477       9.2265      0.00000
    478       9.2358      0.00000
    479       9.2643      0.00000
    480       9.2791      0.00000
    481       9.2943      0.00000
    482       9.3006      0.00000
    483       9.3218      0.00000
    484       9.3436      0.00000
    485       9.3522      0.00000
    486       9.3594      0.00000
    487       9.3692      0.00000
    488       9.3820      0.00000
    489       9.4069      0.00000
    490       9.4217      0.00000
    491       9.4289      0.00000
    492       9.4434      0.00000
    493       9.4585      0.00000
    494       9.4808      0.00000
    495       9.5012      0.00000
    496       9.5186      0.00000
    497       9.5246      0.00000
    498       9.5364      0.00000
    499       9.5419      0.00000
    500       9.5548      0.00000
    501       9.5724      0.00000
    502       9.5828      0.00000
    503       9.5992      0.00000
    504       9.6046      0.00000
    505       9.6185      0.00000
    506       9.6316      0.00000
    507       9.6479      0.00000
    508       9.6664      0.00000
    509       9.6696      0.00000
    510       9.6858      0.00000
    511       9.6936      0.00000
    512       9.7153      0.00000
    513       9.7314      0.00000
    514       9.7387      0.00000
    515       9.7451      0.00000
    516       9.7705      0.00000
    517       9.8133      0.00000
    518       9.8204      0.00000
    519       9.8298      0.00000
    520       9.8426      0.00000
    521       9.8609      0.00000
    522       9.8734      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2726      2.00000
      2     -36.2540      2.00000
      3     -36.2152      2.00000
      4     -36.1957      2.00000
      5     -36.1403      2.00000
      6     -36.1221      2.00000
      7     -36.1099      2.00000
      8     -36.0477      2.00000
      9     -35.9812      2.00000
     10     -35.9312      2.00000
     11     -35.8462      2.00000
     12     -35.8244      2.00000
     13     -35.8170      2.00000
     14     -35.8065      2.00000
     15     -35.7685      2.00000
     16     -35.7291      2.00000
     17     -35.7080      2.00000
     18     -35.6997      2.00000
     19     -35.6984      2.00000
     20     -35.6894      2.00000
     21     -35.6580      2.00000
     22     -35.5662      2.00000
     23     -35.5615      2.00000
     24     -35.5490      2.00000
     25     -35.5157      2.00000
     26     -35.5103      2.00000
     27     -35.5027      2.00000
     28     -35.4491      2.00000
     29     -35.4442      2.00000
     30     -35.4364      2.00000
     31     -19.3337      2.00000
     32     -18.6505      2.00000
     33     -18.5520      2.00000
     34     -18.4560      2.00000
     35     -18.3920      2.00000
     36     -18.3438      2.00000
     37     -18.3011      2.00000
     38     -18.2734      2.00000
     39     -18.2146      2.00000
     40     -18.2060      2.00000
     41     -18.1296      2.00000
     42     -18.0973      2.00000
     43     -18.0384      2.00000
     44     -18.0297      2.00000
     45     -18.0177      2.00000
     46     -18.0039      2.00000
     47     -17.9820      2.00000
     48     -17.9175      2.00000
     49     -17.8537      2.00000
     50     -17.6405      2.00000
     51     -17.5943      2.00000
     52     -17.4896      2.00000
     53     -17.4708      2.00000
     54     -17.4599      2.00000
     55     -17.4510      2.00000
     56     -17.4358      2.00000
     57     -17.3843      2.00000
     58     -17.3743      2.00000
     59     -17.3439      2.00000
     60     -17.3321      2.00000
     61     -17.3173      2.00000
     62     -17.2940      2.00000
     63     -17.2805      2.00000
     64     -17.2481      2.00000
     65     -17.2320      2.00000
     66     -17.2236      2.00000
     67     -17.2106      2.00000
     68     -17.1919      2.00000
     69     -17.1865      2.00000
     70     -17.1687      2.00000
     71     -17.1634      2.00000
     72     -17.1538      2.00000
     73     -17.1346      2.00000
     74     -17.1248      2.00000
     75     -17.1029      2.00000
     76     -17.0906      2.00000
     77     -17.0758      2.00000
     78     -17.0618      2.00000
     79     -17.0608      2.00000
     80     -17.0430      2.00000
     81     -17.0342      2.00000
     82     -17.0215      2.00000
     83     -17.0207      2.00000
     84     -16.9985      2.00000
     85     -16.9846      2.00000
     86     -16.9786      2.00000
     87     -16.9750      2.00000
     88     -16.9708      2.00000
     89     -16.9527      2.00000
     90     -16.9491      2.00000
     91     -16.9374      2.00000
     92     -16.9244      2.00000
     93     -16.9188      2.00000
     94     -16.9136      2.00000
     95     -16.8880      2.00000
     96     -16.8794      2.00000
     97     -16.8696      2.00000
     98     -16.8595      2.00000
     99     -16.8469      2.00000
    100     -16.8384      2.00000
    101     -16.8376      2.00000
    102     -16.8172      2.00000
    103     -16.8137      2.00000
    104     -16.7984      2.00000
    105     -16.7836      2.00000
    106     -16.7823      2.00000
    107     -16.7764      2.00000
    108     -16.7692      2.00000
    109     -16.7542      2.00000
    110     -16.7517      2.00000
    111     -16.7400      2.00000
    112     -16.7366      2.00000
    113     -16.7193      2.00000
    114     -16.7106      2.00000
    115     -16.7062      2.00000
    116     -16.6975      2.00000
    117     -16.6838      2.00000
    118     -16.6750      2.00000
    119     -16.6660      2.00000
    120     -16.6439      2.00000
    121     -16.6308      2.00000
    122     -16.6257      2.00000
    123     -16.6075      2.00000
    124     -16.5964      2.00000
    125     -16.5929      2.00000
    126     -16.5837      2.00000
    127     -16.5765      2.00000
    128     -16.5632      2.00000
    129     -16.5527      2.00000
    130     -16.5506      2.00000
    131     -16.5371      2.00000
    132     -16.4999      2.00000
    133     -16.4774      2.00000
    134     -16.4509      2.00000
    135     -16.4396      2.00000
    136     -16.4104      2.00000
    137     -16.4032      2.00000
    138     -16.3739      2.00000
    139     -16.3470      2.00000
    140     -15.7373      2.00000
    141     -15.6710      2.00000
    142     -15.6320      2.00000
    143     -15.5878      2.00000
    144     -15.5383      2.00000
    145     -15.4924      2.00000
    146     -15.4842      2.00000
    147     -15.4505      2.00000
    148     -15.4455      2.00000
    149     -15.4054      2.00000
    150     -15.3903      2.00000
    151     -15.3780      2.00000
    152     -15.3444      2.00000
    153     -15.3420      2.00000
    154     -15.3199      2.00000
    155     -15.3174      2.00000
    156     -15.3078      2.00000
    157     -15.2854      2.00000
    158     -15.2468      2.00000
    159     -15.2335      2.00000
    160     -15.2181      2.00000
    161     -15.2137      2.00000
    162     -15.2030      2.00000
    163     -15.1901      2.00000
    164     -15.1763      2.00000
    165     -15.1747      2.00000
    166     -15.1678      2.00000
    167     -15.1580      2.00000
    168     -15.1371      2.00000
    169     -15.1093      2.00000
    170     -15.0974      2.00000
    171     -15.0905      2.00000
    172     -15.0785      2.00000
    173     -15.0534      2.00000
    174     -15.0485      2.00000
    175     -15.0402      2.00000
    176     -15.0108      2.00000
    177     -15.0015      2.00000
    178     -14.9876      2.00000
    179     -14.9796      2.00000
    180     -14.9545      2.00000
    181     -14.9358      2.00000
    182     -14.9215      2.00000
    183     -14.9121      2.00000
    184     -14.8965      2.00000
    185     -14.8901      2.00000
    186     -14.8706      2.00000
    187     -14.8580      2.00000
    188     -14.8444      2.00000
    189     -14.8302      2.00000
    190     -14.7996      2.00000
    191     -14.7739      2.00000
    192     -14.7638      2.00000
    193     -14.7418      2.00000
    194     -14.7279      2.00000
    195     -14.6405      2.00000
    196     -14.5853      2.00000
    197     -14.5269      2.00000
    198     -14.4610      2.00000
    199      -7.2302      2.00000
    200      -5.3998      2.00000
    201      -5.3070      2.00000
    202      -5.2078      2.00000
    203      -5.1038      2.00000
    204      -5.0684      2.00000
    205      -4.9944      2.00000
    206      -4.9795      2.00000
    207      -4.9645      2.00000
    208      -4.9376      2.00000
    209      -4.8848      2.00000
    210      -4.8024      2.00000
    211      -4.7911      2.00000
    212      -4.7533      2.00000
    213      -4.7059      2.00000
    214      -4.6803      2.00000
    215      -4.6616      2.00000
    216      -4.6060      2.00000
    217      -4.5406      2.00000
    218      -3.6732      2.00000
    219      -3.5010      2.00000
    220      -3.3740      2.00000
    221      -3.2537      2.00000
    222      -3.2290      2.00000
    223      -3.1326      2.00000
    224      -3.1158      2.00000
    225      -3.0838      2.00000
    226      -3.0650      2.00000
    227      -3.0408      2.00000
    228      -3.0107      2.00000
    229      -2.9857      2.00000
    230      -2.9655      2.00000
    231      -2.9612      2.00000
    232      -2.9437      2.00000
    233      -2.9302      2.00000
    234      -2.8939      2.00000
    235      -2.8651      2.00000
    236      -2.8456      2.00000
    237      -2.8015      2.00000
    238      -2.7861      2.00000
    239      -2.7635      2.00000
    240      -2.7422      2.00000
    241      -2.7357      2.00000
    242      -2.7348      2.00000
    243      -2.7188      2.00000
    244      -2.7135      2.00000
    245      -2.6836      2.00000
    246      -2.6672      2.00000
    247      -2.6553      2.00000
    248      -2.6303      2.00000
    249      -2.6280      2.00000
    250      -2.6035      2.00000
    251      -2.5939      2.00000
    252      -2.5643      2.00000
    253      -2.5527      2.00000
    254      -2.5505      2.00000
    255      -2.5169      2.00000
    256      -2.4985      2.00000
    257      -2.4781      2.00000
    258      -2.4449      2.00000
    259      -2.4248      2.00000
    260      -2.4089      2.00000
    261      -2.3929      2.00000
    262      -2.3825      2.00000
    263      -2.3468      2.00000
    264      -2.3330      2.00000
    265      -2.2900      2.00000
    266      -2.2738      2.00000
    267      -2.2471      2.00000
    268      -2.2257      2.00000
    269      -2.2055      2.00000
    270      -2.1786      2.00000
    271      -2.1484      2.00000
    272      -2.1458      2.00000
    273      -2.1188      2.00000
    274      -2.0895      2.00000
    275      -2.0420      2.00000
    276      -1.9803      2.00000
    277      -1.8332      2.00000
    278      -1.6589      2.00000
    279      -1.2144      2.00000
    280      -1.1333      2.00000
    281      -1.0491      2.00000
    282      -1.0469      2.00000
    283      -0.9941      2.00000
    284      -0.9568      2.00000
    285      -0.9484      2.00000
    286      -0.8694      2.00000
    287      -0.8473      2.00000
    288      -0.8071      2.00000
    289      -0.7924      2.00000
    290      -0.7778      2.00000
    291      -0.7583      2.00000
    292      -0.7313      2.00000
    293      -0.7140      2.00000
    294      -0.7026      2.00000
    295      -0.6966      2.00000
    296      -0.6754      2.00000
    297      -0.6639      2.00000
    298      -0.6281      2.00000
    299      -0.6210      2.00000
    300      -0.6165      2.00000
    301      -0.6049      2.00000
    302      -0.5604      2.00000
    303      -0.5467      2.00000
    304      -0.5350      2.00000
    305      -0.5219      2.00000
    306      -0.4927      2.00000
    307      -0.4586      2.00000
    308      -0.4457      2.00000
    309      -0.4375      2.00000
    310      -0.4225      2.00000
    311      -0.3858      2.00000
    312      -0.3769      2.00000
    313      -0.3636      2.00000
    314      -0.3476      2.00000
    315      -0.3398      2.00000
    316      -0.3143      2.00000
    317      -0.3059      2.00000
    318      -0.3006      2.00000
    319      -0.2863      2.00000
    320      -0.2767      2.00000
    321      -0.2664      2.00000
    322      -0.2349      2.00000
    323      -0.2262      2.00000
    324      -0.2134      2.00000
    325      -0.2040      2.00000
    326      -0.1915      2.00000
    327      -0.1791      2.00000
    328      -0.1561      2.00000
    329      -0.1380      2.00000
    330      -0.1287      2.00000
    331      -0.1152      2.00000
    332      -0.1096      2.00000
    333      -0.0883      2.00000
    334      -0.0600      2.00000
    335      -0.0383      2.00000
    336      -0.0040      2.00000
    337       0.0044      2.00000
    338       0.0183      2.00000
    339       0.0509      2.00000
    340       0.0583      2.00000
    341       0.0680      2.00000
    342       0.0876      2.00000
    343       0.1018      2.00000
    344       0.1328      2.00000
    345       0.1532      2.00000
    346       0.1788      2.00000
    347       0.2102      2.00000
    348       0.2158      2.00000
    349       0.2191      2.00000
    350       0.2460      2.00000
    351       0.2569      2.00000
    352       0.2832      2.00000
    353       0.3007      2.00000
    354       0.3371      2.00000
    355       0.3447      2.00000
    356       0.3815      2.00000
    357       0.4101      2.00000
    358       0.4175      2.00000
    359       0.4470      2.00000
    360       0.4762      2.00000
    361       0.4947      2.00000
    362       0.5263      2.00000
    363       0.5479      2.00000
    364       0.5603      2.00000
    365       0.6443      2.00000
    366       0.6730      2.00000
    367       0.6977      2.00000
    368       0.7165      2.00000
    369       0.7205      2.00000
    370       0.8630      2.00000
    371       0.8836      2.00000
    372       0.9165      2.00000
    373       0.9543      2.00000
    374       0.9975      2.00000
    375       1.0218      2.00000
    376       1.0251      2.00000
    377       1.0665      2.00000
    378       1.0703      2.00000
    379       1.0807      2.00000
    380       1.1135      2.00000
    381       1.1282      2.00000
    382       1.1603      2.00000
    383       1.1756      2.00000
    384       1.2004      2.00000
    385       1.2093      2.00000
    386       1.2171      2.00000
    387       1.2320      2.00000
    388       1.2397      2.00000
    389       1.2512      2.00000
    390       1.2640      2.00000
    391       1.2807      2.00000
    392       1.2972      2.00000
    393       1.3123      2.00000
    394       1.3318      2.00000
    395       1.3536      2.00000
    396       1.3675      2.00000
    397       1.3802      2.00000
    398       1.3969      2.00000
    399       1.4051      2.00000
    400       1.4082      2.00000
    401       1.4198      2.00000
    402       1.4363      2.00000
    403       1.4377      2.00000
    404       1.4567      2.00000
    405       1.4731      2.00000
    406       1.4840      2.00000
    407       1.4963      2.00000
    408       1.5143      2.00000
    409       1.5227      2.00000
    410       1.5486      2.00000
    411       1.5632      2.00000
    412       1.5685      2.00000
    413       1.5995      2.00000
    414       1.6044      2.00000
    415       1.6139      2.00000
    416       1.6183      2.00000
    417       1.6527      2.00000
    418       1.6641      2.00000
    419       1.6886      2.00000
    420       1.7061      2.00000
    421       1.7137      2.00000
    422       1.7347      2.00000
    423       1.7614      2.00000
    424       1.7785      2.00000
    425       1.7997      2.00000
    426       1.8117      2.00000
    427       1.8328      2.00000
    428       1.8768      2.00000
    429       1.9297      2.00000
    430       1.9655      2.00000
    431       1.9906      2.00000
    432       2.0374      2.00000
    433       7.0852      0.00000
    434       7.9080      0.00000
    435       7.9597      0.00000
    436       8.0560      0.00000
    437       8.0996      0.00000
    438       8.1537      0.00000
    439       8.2705      0.00000
    440       8.3264      0.00000
    441       8.3950      0.00000
    442       8.4735      0.00000
    443       8.4930      0.00000
    444       8.5107      0.00000
    445       8.5479      0.00000
    446       8.5681      0.00000
    447       8.5910      0.00000
    448       8.6180      0.00000
    449       8.6481      0.00000
    450       8.6653      0.00000
    451       8.6794      0.00000
    452       8.7276      0.00000
    453       8.7504      0.00000
    454       8.7971      0.00000
    455       8.8244      0.00000
    456       8.8339      0.00000
    457       8.8630      0.00000
    458       8.8779      0.00000
    459       8.9021      0.00000
    460       8.9335      0.00000
    461       8.9587      0.00000
    462       8.9779      0.00000
    463       9.0037      0.00000
    464       9.0058      0.00000
    465       9.0197      0.00000
    466       9.0442      0.00000
    467       9.0649      0.00000
    468       9.0972      0.00000
    469       9.1072      0.00000
    470       9.1201      0.00000
    471       9.1448      0.00000
    472       9.1604      0.00000
    473       9.1742      0.00000
    474       9.1980      0.00000
    475       9.2098      0.00000
    476       9.2252      0.00000
    477       9.2279      0.00000
    478       9.2403      0.00000
    479       9.2511      0.00000
    480       9.2714      0.00000
    481       9.2804      0.00000
    482       9.2937      0.00000
    483       9.3271      0.00000
    484       9.3305      0.00000
    485       9.3490      0.00000
    486       9.3613      0.00000
    487       9.3658      0.00000
    488       9.3857      0.00000
    489       9.4000      0.00000
    490       9.4203      0.00000
    491       9.4255      0.00000
    492       9.4342      0.00000
    493       9.4688      0.00000
    494       9.4753      0.00000
    495       9.4956      0.00000
    496       9.5109      0.00000
    497       9.5254      0.00000
    498       9.5451      0.00000
    499       9.5536      0.00000
    500       9.5631      0.00000
    501       9.5772      0.00000
    502       9.5820      0.00000
    503       9.5992      0.00000
    504       9.6113      0.00000
    505       9.6180      0.00000
    506       9.6325      0.00000
    507       9.6536      0.00000
    508       9.6655      0.00000
    509       9.6872      0.00000
    510       9.7008      0.00000
    511       9.7087      0.00000
    512       9.7202      0.00000
    513       9.7228      0.00000
    514       9.7533      0.00000
    515       9.7642      0.00000
    516       9.7813      0.00000
    517       9.7967      0.00000
    518       9.8201      0.00000
    519       9.8340      0.00000
    520       9.8479      0.00000
    521       9.8572      0.00000
    522       9.8693      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16920.59425-16795.30992-15839.26903    44.03589   -13.95198   -45.78040
  Hartree  5573.91974  5626.05393  6101.94568    18.08785     2.98346   -20.12261
  E(xc)   -4053.67860 -4053.13295 -4048.83655     0.18540    -0.21394    -0.10031
  Local   -1929.88683 -2085.86264 -3467.04387   -51.52943    -0.34024    59.59350
  n-local -2183.61243 -2182.74886 -2199.68360     1.46837     0.86378    -0.43347
  augment  1164.24258  1162.75668  1165.67030    -0.88774     0.61194     0.49401
  Kinetic 15137.04830 15112.75616 15073.29331   -15.70589     9.31771     5.96113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.65800   -51.58412   -50.02028    -4.34555    -0.72927    -0.38815
  in kB     -47.58135   -50.44272   -48.91348    -4.24940    -0.71313    -0.37956
  external pressure =      -48.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.384E+01 0.971E+02   -.113E+03 0.570E+01 -.124E+03   0.178E+02 -.954E+01 0.266E+02   -.758E-04 -.446E-04 -.266E-03
   0.102E+03 -.125E+01 0.107E+03   -.122E+03 0.866E+01 -.134E+03   0.204E+02 -.742E+01 0.264E+02   0.173E-03 -.119E-03 -.705E-04
   0.106E+03 0.232E+01 0.900E+02   -.123E+03 0.761E+01 -.116E+03   0.177E+02 -.992E+01 0.255E+02   0.924E-04 0.677E-04 0.816E-03
   -.896E+02 0.125E+01 -.970E+02   0.106E+03 -.126E+02 0.123E+03   -.162E+02 0.114E+02 -.265E+02   0.502E-03 -.184E-03 -.944E-03
   -.107E+03 -.383E+01 -.104E+03   0.126E+03 -.538E+01 0.131E+03   -.189E+02 0.920E+01 -.275E+02   0.216E-03 0.650E-03 0.929E-03
   -.887E+02 -.201E+01 -.104E+03   0.105E+03 -.855E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.155E-03 0.856E-04 -.665E-03
   -.501E+02 0.791E+02 0.970E+02   0.510E+02 -.990E+02 -.124E+03   -.888E+00 0.199E+02 0.266E+02   0.372E-04 -.557E-05 -.228E-03
   -.592E+02 0.829E+02 0.106E+03   0.634E+02 -.104E+03 -.133E+03   -.416E+01 0.209E+02 0.268E+02   0.407E-04 -.396E-04 -.252E-03
   -.569E+02 0.898E+02 0.859E+02   0.574E+02 -.110E+03 -.111E+03   -.568E+00 0.204E+02 0.250E+02   -.363E-03 0.138E-04 0.590E-03
   0.441E+02 -.733E+02 -.913E+02   -.425E+02 0.928E+02 0.118E+03   -.162E+01 -.195E+02 -.264E+02   -.353E-03 0.600E-03 -.516E-03
   0.659E+02 -.851E+02 -.104E+03   -.683E+02 0.106E+03 0.131E+03   0.239E+01 -.207E+02 -.274E+02   -.474E-03 -.101E-02 0.241E-03
   0.451E+02 -.755E+02 -.104E+03   -.444E+02 0.952E+02 0.131E+03   -.694E+00 -.197E+02 -.274E+02   -.204E-03 0.191E-04 -.731E-03
   -.421E+02 -.822E+02 0.976E+02   0.589E+02 0.922E+02 -.124E+03   -.168E+02 -.101E+02 0.269E+02   0.498E-04 0.356E-04 -.295E-03
   -.425E+02 -.849E+02 0.103E+03   0.600E+02 0.951E+02 -.130E+03   -.175E+02 -.102E+02 0.273E+02   0.311E-03 -.457E-03 -.965E-03
   -.462E+02 -.894E+02 0.968E+02   0.633E+02 0.993E+02 -.123E+03   -.171E+02 -.989E+01 0.259E+02   -.407E-04 -.446E-03 0.785E-03
   0.390E+02 0.736E+02 -.106E+03   -.560E+02 -.811E+02 0.133E+03   0.169E+02 0.743E+01 -.275E+02   -.199E-03 -.369E-03 -.126E-02
   0.488E+02 0.837E+02 -.964E+02   -.663E+02 -.932E+02 0.124E+03   0.174E+02 0.950E+01 -.275E+02   0.232E-03 -.850E-03 0.135E-02
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   -.484E-05 -.249E-04 -.502E-03
   -.915E+02 -.562E+01 0.990E+02   0.109E+03 -.338E+01 -.126E+03   -.175E+02 0.900E+01 0.272E+02   -.982E-04 0.331E-04 -.224E-02
   -.942E+02 -.520E+01 0.105E+03   0.110E+03 -.500E+01 -.134E+03   -.159E+02 0.102E+02 0.287E+02   0.182E-02 -.282E-03 0.283E-02
   -.930E+02 -.235E+01 0.983E+02   0.110E+03 -.726E+01 -.125E+03   -.172E+02 0.961E+01 0.263E+02   0.221E-03 0.432E-04 -.195E-02
   0.849E+02 -.620E+00 -.105E+03   -.101E+03 0.113E+02 0.132E+03   0.160E+02 -.106E+02 -.273E+02   -.678E-04 0.142E-03 -.158E-02
   0.883E+02 -.852E+01 -.867E+02   -.103E+03 0.199E+02 0.114E+03   0.147E+02 -.114E+02 -.272E+02   0.591E-03 -.403E-03 0.344E-02
   0.851E+02 0.399E+01 -.106E+03   -.101E+03 0.627E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   -.311E-03 -.291E-03 -.220E-02
   0.531E+02 -.791E+02 0.986E+02   -.536E+02 0.993E+02 -.126E+03   0.517E+00 -.202E+02 0.271E+02   -.475E-04 -.243E-03 -.204E-02
   0.584E+02 -.753E+02 0.104E+03   -.575E+02 0.945E+02 -.132E+03   -.924E+00 -.192E+02 0.283E+02   -.344E-03 0.106E-02 0.338E-02
   0.505E+02 -.794E+02 0.986E+02   -.506E+02 0.990E+02 -.125E+03   0.769E-01 -.196E+02 0.265E+02   -.248E-03 0.739E-04 -.185E-02
   -.437E+02 0.749E+02 -.104E+03   0.423E+02 -.942E+02 0.132E+03   0.139E+01 0.193E+02 -.272E+02   -.860E-04 -.537E-04 -.168E-02
   -.427E+02 0.810E+02 -.816E+02   0.396E+02 -.100E+03 0.108E+03   0.305E+01 0.190E+02 -.261E+02   -.211E-03 0.310E-03 0.379E-02
   -.464E+02 0.752E+02 -.105E+03   0.454E+02 -.949E+02 0.134E+03   0.931E+00 0.197E+02 -.283E+02   0.184E-03 -.117E-03 -.215E-02
   0.411E+02 0.848E+02 0.988E+02   -.577E+02 -.968E+02 -.126E+03   0.167E+02 0.120E+02 0.268E+02   -.200E-04 -.853E-04 -.225E-02
   0.476E+02 0.795E+02 0.104E+03   -.646E+02 -.904E+02 -.130E+03   0.169E+02 0.107E+02 0.261E+02   -.714E-03 -.311E-02 0.495E-02
   0.452E+02 0.822E+02 0.952E+02   -.624E+02 -.924E+02 -.121E+03   0.172E+02 0.101E+02 0.261E+02   0.984E-04 -.237E-03 -.172E-02
   -.440E+02 -.753E+02 -.104E+03   0.616E+02 0.843E+02 0.131E+03   -.176E+02 -.899E+01 -.270E+02   0.613E-04 0.120E-04 -.158E-02
   -.507E+02 -.638E+02 -.928E+02   0.681E+02 0.720E+02 0.118E+03   -.173E+02 -.822E+01 -.255E+02   -.836E-03 -.119E-02 0.206E-02
   -.423E+02 -.796E+02 -.104E+03   0.600E+02 0.893E+02 0.132E+03   -.177E+02 -.961E+01 -.280E+02   0.280E-04 0.633E-03 -.230E-02
   -.654E+02 -.237E+02 -.475E+01   0.911E+02 0.428E+02 0.508E+01   -.257E+02 -.191E+02 -.328E+00   0.109E-03 0.928E-04 -.910E-03
   -.725E+02 -.244E+02 0.253E+01   0.984E+02 0.441E+02 -.169E+01   -.258E+02 -.197E+02 -.816E+00   -.606E-03 -.480E-03 0.257E-02
   -.643E+02 -.239E+02 -.464E+01   0.901E+02 0.428E+02 0.522E+01   -.259E+02 -.189E+02 -.569E+00   0.129E-02 0.139E-02 -.109E-02
   0.637E+02 0.249E+02 0.101E+01   -.897E+02 -.438E+02 -.123E+01   0.259E+02 0.189E+02 0.224E+00   0.643E-03 0.825E-03 -.247E-02
   0.725E+02 0.242E+02 0.768E+01   -.970E+02 -.449E+02 -.850E+01   0.246E+02 0.207E+02 0.826E+00   -.419E-03 -.870E-03 0.406E-02
   0.635E+02 0.237E+02 -.149E+01   -.892E+02 -.429E+02 0.155E+01   0.257E+02 0.192E+02 -.630E-01   -.167E-03 0.948E-04 -.148E-02
   0.522E+02 -.413E+02 -.462E+01   -.816E+02 0.541E+02 0.473E+01   0.294E+02 -.128E+02 -.109E+00   -.117E-03 -.146E-04 -.907E-03
   0.552E+02 -.325E+02 0.284E+01   -.848E+02 0.454E+02 -.302E+01   0.297E+02 -.130E+02 0.198E+00   -.134E-03 0.322E-03 0.226E-02
   0.510E+02 -.461E+02 -.269E+01   -.802E+02 0.591E+02 0.331E+01   0.292E+02 -.130E+02 -.635E+00   -.166E-02 0.487E-03 -.124E-02
   -.521E+02 0.479E+02 -.313E+00   0.813E+02 -.606E+02 -.629E-01   -.291E+02 0.127E+02 0.375E+00   -.631E-03 0.300E-04 -.246E-02
   -.558E+02 0.258E+02 0.904E+01   0.864E+02 -.362E+02 -.972E+01   -.307E+02 0.104E+02 0.706E+00   0.124E-02 -.145E-02 0.416E-02
   -.528E+02 0.432E+02 -.177E+01   0.823E+02 -.559E+02 0.171E+01   -.295E+02 0.127E+02 0.556E-01   0.426E-04 -.323E-04 -.143E-02
   0.111E+02 0.661E+02 -.321E+00   -.739E+01 -.980E+02 0.871E-01   -.372E+01 0.318E+02 0.234E+00   0.312E-04 -.186E-03 -.946E-03
   -.277E+01 0.658E+02 0.117E+02   0.766E+01 -.975E+02 -.119E+02   -.485E+01 0.318E+02 0.220E+00   0.520E-03 -.563E-03 0.214E-02
   0.108E+02 0.684E+02 -.219E+01   -.715E+01 -.100E+03 0.240E+01   -.363E+01 0.318E+02 -.206E+00   0.492E-03 -.179E-02 -.108E-02
   -.890E+01 -.699E+02 -.883E+01   0.538E+01 0.102E+03 0.949E+01   0.352E+01 -.320E+02 -.663E+00   0.330E-03 -.950E-03 -.251E-02
   0.133E+01 -.656E+02 0.250E+01   -.744E+01 0.973E+02 -.268E+01   0.614E+01 -.316E+02 0.186E+00   0.482E-03 0.581E-03 0.391E-02
   -.103E+02 -.666E+02 -.418E+01   0.646E+01 0.985E+02 0.455E+01   0.379E+01 -.319E+02 -.375E+00   0.988E-04 -.157E-04 -.139E-02
   -.859E+02 0.127E+02 0.613E+00   0.114E+03 0.212E+01 -.155E+01   -.285E+02 -.148E+02 0.938E+00   -.812E-04 -.195E-04 -.619E-03
   -.836E+02 0.412E+01 0.291E+02   0.112E+03 0.112E+02 -.329E+02   -.280E+02 -.153E+02 0.374E+01   0.194E-03 -.268E-03 0.146E-02
   -.873E+02 0.130E+02 -.585E+00   0.116E+03 0.190E+01 -.109E+00   -.285E+02 -.149E+02 0.705E+00   -.802E-03 -.490E-03 -.984E-03
   0.846E+02 -.151E+02 -.142E+01   -.113E+03 0.319E+00 0.728E+00   0.285E+02 0.148E+02 0.707E+00   -.488E-03 -.322E-03 -.216E-02
   0.644E+02 0.512E+01 -.111E+02   -.905E+02 -.219E+02 0.130E+02   0.261E+02 0.167E+02 -.192E+01   0.106E-02 0.236E-03 0.316E-02
   0.856E+02 -.137E+02 0.558E-01   -.114E+03 -.111E+01 -.455E+00   0.284E+02 0.148E+02 0.407E+00   -.168E-03 -.218E-03 -.134E-02
   0.325E+02 -.803E+02 0.204E+01   -.596E+02 0.975E+02 -.312E+01   0.270E+02 -.172E+02 0.109E+01   0.149E-03 -.116E-03 -.658E-03
   0.380E+02 -.729E+02 0.143E+02   -.654E+02 0.898E+02 -.171E+02   0.273E+02 -.169E+02 0.282E+01   -.219E-03 0.722E-03 0.152E-02
   0.328E+02 -.832E+02 0.212E+01   -.600E+02 0.101E+03 -.313E+01   0.272E+02 -.175E+02 0.103E+01   0.874E-03 -.470E-03 -.879E-03
   -.337E+02 0.842E+02 -.805E+00   0.609E+02 -.102E+03 0.713E-01   -.272E+02 0.175E+02 0.751E+00   0.123E-03 -.175E-03 -.203E-02
   -.476E+02 0.580E+02 -.193E+01   0.754E+02 -.720E+02 0.334E+01   -.278E+02 0.140E+02 -.143E+01   -.150E-03 0.350E-03 0.309E-02
   -.312E+02 0.809E+02 -.288E+01   0.582E+02 -.981E+02 0.281E+01   -.270E+02 0.172E+02 0.795E-01   0.318E-04 0.633E-04 -.128E-02
   0.551E+02 0.678E+02 -.425E+01   -.565E+02 -.999E+02 0.395E+01   0.146E+01 0.321E+02 0.307E+00   0.388E-04 0.108E-03 -.600E-03
   0.651E+02 0.737E+02 0.104E+01   -.676E+02 -.106E+03 -.992E+00   0.245E+01 0.323E+02 -.152E-01   -.454E-03 -.111E-02 0.234E-02
   0.546E+02 0.672E+02 -.238E+01   -.561E+02 -.994E+02 0.240E+01   0.151E+01 0.322E+02 0.475E-02   0.600E-04 0.103E-02 -.852E-03
   -.530E+02 -.666E+02 0.953E+01   0.544E+02 0.985E+02 -.119E+02   -.140E+01 -.319E+02 0.236E+01   0.227E-04 0.296E-03 -.197E-02
   -.415E+02 -.589E+02 0.127E+02   0.411E+02 0.902E+02 -.139E+02   0.355E+00 -.314E+02 0.114E+01   -.453E-03 -.205E-02 0.306E-02
   -.547E+02 -.681E+02 0.200E+01   0.561E+02 0.100E+03 -.280E+01   -.139E+01 -.320E+02 0.797E+00   -.228E-05 0.326E-03 -.138E-02
   -.148E+00 0.266E+00 0.277E+02   0.205E+00 0.810E-02 -.605E+02   -.581E-01 -.274E+00 0.329E+02   -.401E-04 0.450E-04 -.166E-02
   -.230E+02 -.533E+02 0.134E+02   0.335E+02 0.777E+02 -.314E+02   -.104E+02 -.243E+02 0.178E+02   0.903E-03 0.189E-02 0.560E-03
   0.977E+00 0.183E+01 0.413E+02   -.118E+01 -.188E+01 -.743E+02   0.203E+00 0.521E-01 0.329E+02   0.154E-04 -.101E-03 0.259E-03
   0.798E+00 -.903E+00 0.225E+02   -.547E+00 0.198E+01 -.553E+02   -.256E+00 -.109E+01 0.329E+02   -.751E-04 -.150E-03 -.109E-02
   0.177E+02 0.382E+02 -.515E+01   -.349E+02 -.744E+02 -.259E+01   0.173E+02 0.363E+02 0.775E+01   0.132E-02 0.183E-02 0.638E-03
   0.248E-01 0.439E+00 0.311E+02   -.782E-01 -.386E+00 -.639E+02   0.533E-01 -.515E-01 0.329E+02   0.533E-05 -.827E-04 -.214E-02
   0.105E+03 0.449E+02 -.274E+01   -.104E+03 -.457E+02 0.278E+01   -.192E+01 0.825E+00 -.248E-01   -.204E-04 -.136E-03 -.217E-02
   0.102E+03 0.493E+02 0.708E+01   -.997E+02 -.494E+02 -.730E+01   -.240E+01 0.569E-02 0.202E+00   -.792E-03 -.682E-03 0.443E-02
   0.109E+03 0.489E+02 0.120E+02   -.107E+03 -.497E+02 -.113E+02   -.187E+01 0.751E+00 -.711E+00   0.372E-04 -.118E-02 -.177E-02
   -.108E+03 -.476E+02 -.602E+01   0.106E+03 0.484E+02 0.563E+01   0.199E+01 -.782E+00 0.401E+00   0.147E-03 -.600E-03 -.421E-02
   -.110E+03 -.557E+02 0.568E+01   0.107E+03 0.548E+02 -.524E+01   0.269E+01 0.871E+00 -.457E+00   0.441E-03 0.230E-03 0.780E-02
   -.108E+03 -.485E+02 0.821E+01   0.106E+03 0.492E+02 -.770E+01   0.198E+01 -.768E+00 -.499E+00   0.421E-03 0.374E-03 -.333E-02
   -.953E+02 0.700E+02 -.111E+01   0.950E+02 -.679E+02 0.115E+01   0.320E+00 -.212E+01 -.284E-01   0.146E-03 0.281E-03 -.224E-02
   -.908E+02 0.530E+02 0.768E+01   0.906E+02 -.512E+02 -.847E+01   0.157E+00 -.175E+01 0.746E+00   0.296E-03 0.112E-04 0.362E-02
   -.954E+02 0.732E+02 0.136E+02   0.953E+02 -.711E+02 -.129E+02   0.113E+00 -.203E+01 -.685E+00   0.105E-02 0.291E-03 -.186E-02
   0.892E+02 -.752E+02 -.612E+01   -.890E+02 0.731E+02 0.576E+01   -.200E+00 0.213E+01 0.373E+00   0.257E-03 0.270E-03 -.430E-02
   0.128E+03 -.668E+02 0.641E+01   -.124E+03 0.645E+02 -.613E+01   -.340E+01 0.232E+01 -.289E+00   -.835E-03 -.289E-04 0.748E-02
   0.954E+02 -.693E+02 0.617E+01   -.951E+02 0.673E+02 -.567E+01   -.310E+00 0.209E+01 -.493E+00   -.557E-03 -.119E-03 -.322E-02
   -.111E+02 -.118E+03 0.342E-01   0.945E+01 0.116E+03 0.528E-01   0.162E+01 0.134E+01 -.800E-01   -.187E-03 -.816E-04 -.232E-02
   0.150E+02 -.104E+03 0.588E+01   -.157E+02 0.103E+03 -.657E+01   0.727E+00 0.138E+01 0.656E+00   -.132E-03 -.824E-06 0.360E-02
   -.975E+01 -.118E+03 0.154E+02   0.811E+01 0.117E+03 -.147E+02   0.164E+01 0.118E+01 -.684E+00   -.942E-03 0.635E-03 -.195E-02
   0.146E+02 0.114E+03 -.123E+02   -.129E+02 -.113E+03 0.118E+02   -.175E+01 -.129E+01 0.586E+00   -.558E-03 0.145E-03 -.418E-02
   -.288E+02 0.129E+03 0.700E+01   0.282E+02 -.125E+03 -.691E+01   0.593E+00 -.367E+01 -.974E-01   0.308E-03 -.366E-03 0.722E-02
   0.122E+02 0.118E+03 0.620E+01   -.105E+02 -.117E+03 -.569E+01   -.164E+01 -.131E+01 -.497E+00   0.960E-04 -.438E-03 -.302E-02
   0.414E+00 0.415E+01 -.608E+02   -.890E-01 -.421E+01 0.604E+02   -.322E+00 0.478E-01 0.471E+00   0.299E-04 -.296E-03 -.133E-02
   -.928E+01 0.359E+01 -.440E+02   0.901E+01 -.361E+01 0.446E+02   0.274E+00 0.840E-02 -.605E+00   -.264E-04 -.614E-04 0.252E-02
   0.140E+01 0.118E+01 -.545E+02   -.135E+01 -.116E+01 0.548E+02   -.510E-01 -.231E-01 -.343E+00   -.100E-03 -.689E-04 -.140E-02
   0.305E+01 0.151E+02 0.397E+02   -.300E+01 -.148E+02 -.404E+02   -.679E-01 -.310E+00 0.729E+00   -.133E-04 0.208E-03 -.198E-02
   0.144E+01 -.522E+01 0.622E+02   -.169E+01 0.522E+01 -.614E+02   0.247E+00 -.235E-02 -.758E+00   0.317E-04 0.150E-03 0.334E-02
   -.353E+00 -.215E+00 0.497E+02   0.375E+00 0.213E+00 -.497E+02   -.231E-01 0.373E-02 -.466E-01   0.135E-03 0.864E-04 -.134E-02
   0.466E+01 0.153E+01 -.652E+02   -.454E+01 -.152E+01 0.650E+02   -.127E+00 -.119E-01 0.204E+00   0.113E-03 -.346E-04 -.420E-02
   0.690E+01 -.154E+02 -.448E+02   -.720E+01 0.152E+02 0.443E+02   0.284E+00 0.226E+00 0.452E+00   0.157E-03 0.161E-03 0.852E-02
   0.129E+01 0.142E+01 -.426E+02   -.126E+01 -.141E+01 0.435E+02   -.240E-01 -.209E-01 -.927E+00   0.413E-04 0.924E-04 -.440E-02
   -.601E+01 0.221E+01 0.409E+02   0.598E+01 -.222E+01 -.413E+02   0.298E-01 0.974E-02 0.441E+00   -.790E-04 -.860E-04 -.419E-02
   -.144E+02 0.237E+02 0.499E+02   0.144E+02 -.235E+02 -.508E+02   0.510E-01 -.248E+00 0.899E+00   -.169E-03 -.201E-03 0.847E-02
   -.220E+01 -.205E+01 0.626E+02   0.214E+01 0.205E+01 -.620E+02   0.660E-01 -.227E-03 -.639E+00   -.498E-04 0.117E-03 -.421E-02
   0.102E+02 0.409E+02 -.122E+01   -.112E+02 -.402E+02 0.135E+01   0.994E+00 -.766E+00 -.117E+00   0.692E-04 0.212E-03 -.940E-03
   0.720E+01 0.301E+02 0.133E+02   -.831E+01 -.296E+02 -.132E+02   0.115E+01 -.563E+00 -.686E-01   -.162E-03 0.129E-03 0.203E-02
   0.906E+01 0.421E+02 -.253E+01   -.100E+02 -.413E+02 0.311E+01   0.945E+00 -.852E+00 -.579E+00   0.844E-04 0.730E-03 -.925E-03
   -.729E+01 -.433E+02 -.129E+01   0.831E+01 0.424E+02 0.123E+01   -.103E+01 0.807E+00 0.810E-01   0.126E-03 0.512E-03 -.216E-02
   -.204E+02 -.404E+02 -.297E+00   0.222E+02 0.393E+02 0.192E+00   -.173E+01 0.108E+01 0.200E-01   0.973E-04 -.812E-04 0.404E-02
   -.963E+01 -.417E+02 -.214E+00   0.107E+02 0.409E+02 0.594E+00   -.103E+01 0.750E+00 -.362E+00   0.231E-03 0.815E-04 -.136E-02
   -.408E+02 -.130E+02 -.900E+00   0.406E+02 0.117E+02 0.104E+01   0.191E+00 0.130E+01 -.122E+00   -.215E-03 -.104E-03 -.909E-03
   -.388E+02 -.958E+01 0.947E+01   0.387E+02 0.847E+01 -.974E+01   0.242E-01 0.112E+01 0.252E+00   0.308E-03 -.441E-04 0.203E-02
   -.415E+02 -.130E+02 -.255E+01   0.412E+02 0.118E+02 0.323E+01   0.339E+00 0.123E+01 -.672E+00   -.897E-03 -.226E-03 -.932E-03
   0.420E+02 0.142E+02 0.121E+01   -.417E+02 -.129E+02 -.122E+01   -.241E+00 -.121E+01 0.444E-01   -.436E-03 -.309E-03 -.228E-02
   0.497E+02 0.491E+01 0.204E+01   -.496E+02 -.286E+01 -.199E+01   -.105E+00 -.205E+01 -.138E+00   0.813E-04 0.340E-03 0.409E-02
   0.414E+02 0.122E+02 -.895E+00   -.413E+02 -.109E+02 0.122E+01   -.146E+00 -.127E+01 -.312E+00   -.190E-03 0.203E-03 -.139E-02
   0.316E+02 -.280E+02 -.271E+01   -.305E+02 0.285E+02 0.285E+01   -.116E+01 -.484E+00 -.126E+00   0.168E-03 -.115E-03 -.900E-03
   0.288E+02 -.225E+02 0.188E+01   -.282E+02 0.228E+02 -.256E+01   -.620E+00 -.385E+00 0.646E+00   0.272E-03 0.385E-03 0.228E-02
   0.316E+02 -.320E+02 -.869E+00   -.304E+02 0.324E+02 0.144E+01   -.129E+01 -.370E+00 -.564E+00   0.723E-03 -.394E-03 -.108E-02
   -.305E+02 0.292E+02 -.950E+00   0.292E+02 -.298E+02 0.868E+00   0.126E+01 0.590E+00 0.104E+00   0.234E-03 -.288E-03 -.203E-02
   -.227E+02 0.229E+02 0.914E+01   0.219E+02 -.241E+02 -.845E+01   0.883E+00 0.109E+01 -.715E+00   -.632E-03 -.195E-03 0.350E-02
   -.318E+02 0.291E+02 -.102E+01   0.306E+02 -.296E+02 0.147E+01   0.120E+01 0.508E+00 -.427E+00   -.365E-04 -.241E-03 -.139E-02
   0.889E+00 0.152E+01 -.769E+02   -.975E+00 -.177E+01 0.848E+02   0.711E-01 0.237E+00 -.785E+01   -.112E-04 0.506E-05 -.159E-03
   -.932E+01 -.175E+02 -.709E+02   0.108E+02 0.204E+02 0.783E+02   -.140E+01 -.279E+01 -.747E+01   0.879E-04 0.111E-03 0.427E-03
   -.141E+00 0.637E-01 -.756E+02   0.154E+00 -.723E-01 0.834E+02   -.129E-01 0.647E-02 -.784E+01   -.218E-05 -.855E-05 -.202E-03
   0.118E+00 0.587E+00 -.754E+02   -.138E+00 -.649E+00 0.832E+02   0.175E-01 0.584E-01 -.785E+01   -.704E-05 0.391E-05 -.446E-03
   -.152E+02 -.294E+02 0.532E+02   0.173E+02 0.342E+02 -.592E+02   -.211E+01 -.467E+01 0.589E+01   0.808E-06 -.168E-04 0.936E-03
   -.162E+00 0.415E+00 -.750E+02   0.191E+00 -.445E+00 0.829E+02   -.288E-01 0.304E-01 -.786E+01   0.421E-05 -.870E-05 -.486E-03
   0.166E+02 0.332E+02 -.458E+02   -.189E+02 -.386E+02 0.504E+02   0.241E+01 0.567E+01 -.456E+01   0.637E-04 0.151E-03 0.642E-03
 -----------------------------------------------------------------------------------------------
   -.223E+01 -.906E+01 -.117E+03   -.455E-12 0.348E-12 0.398E-12   0.223E+01 0.907E+01 0.117E+03   0.275E-02 -.748E-02 -.564E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84544      0.70582      0.42522        -0.001529      0.003210     -0.005763
      2.67213      0.61815      7.41334         0.036130     -0.009146     -0.000649
      2.83275      0.68689     14.23900         0.017849      0.005838      0.004770
      1.88793      7.54974      6.39405         0.009915      0.001837     -0.018243
      2.01856      7.57592     13.26953         0.061574     -0.012442      0.027492
      1.88806      7.55923     20.20716         0.002210      0.004324     -0.006804
      7.57341      2.12592      0.43759        -0.003535     -0.002180     -0.003811
      7.70276      2.07371      7.42152        -0.009103      0.028135      0.003773
      7.52267      2.11283     14.26518        -0.034682      0.011904      0.009020
     -2.64305      6.12607      6.35836        -0.020990     -0.001316     -0.019385
     -2.84726      6.21808     13.24616        -0.014136      0.045300      0.032546
     -2.70600      6.14070     20.19571        -0.007870     -0.001142     -0.008477
      3.95538      5.47292      0.42077         0.002813     -0.002384     -0.005510
      3.96889      5.44757      7.33490        -0.029096     -0.064551      0.007741
      3.93992      5.42243     14.23615         0.001016     -0.043407     -0.014555
      0.84616      2.95352      6.42865        -0.002737     -0.031403     -0.000014
      0.79009      2.72986     13.31450        -0.033982     -0.046658      0.054111
      0.83781      2.88846     20.21410         0.005774      0.003401      0.001195
      1.94987      7.63369      3.89536        -0.003687     -0.008245     -0.011408
      1.87982      7.54041     10.77333         0.056876      0.022699      0.044430
      1.93237      7.59561     17.70600        -0.000875     -0.003985     -0.007854
      2.93212      0.74519      2.92762         0.001997     -0.005459     -0.006281
      2.97741      0.75320      9.89178         0.048831     -0.008119      0.012010
      2.89201      0.71048     16.74140         0.005355     -0.009270      0.002462
     -2.72038      6.16826      3.86015         0.004325      0.001926     -0.011451
     -2.69148      6.15022     10.75921        -0.040154      0.017460      0.024422
     -2.73939      6.15111     17.69334         0.002440      0.004752     -0.010892
      7.47123      2.17107      2.93720         0.000329      0.002241     -0.002855
      7.37400      2.20160      9.89184        -0.043116      0.010198      0.003719
      7.46024      2.15660     16.76267        -0.006208      0.001781      0.008516
      0.84448      2.74720      3.92516        -0.010990     -0.005447     -0.003457
      0.76688      2.61393     10.85579        -0.026006     -0.168871      0.061012
      0.82358      2.81284     17.71454        -0.008742     -0.003292      0.000982
      3.97279      5.42704      2.92281        -0.005980      0.003032     -0.004770
      3.95838      5.45707      9.84285         0.023000     -0.012054      0.022224
      3.95820      5.41586     16.74217         0.000263      0.016745     -0.010803
     -0.82646      4.03975      1.68916        -0.005515     -0.002149      0.002467
     -0.83304      4.04303      8.67331         0.004185      0.005880      0.028743
     -0.84566      4.01846     15.50211        -0.024754     -0.013323      0.003819
      5.64763      4.26941      5.10829        -0.017791     -0.007438     -0.006270
      5.64837      4.22806     12.00413         0.028491      0.003628      0.012567
      5.62981      4.25234     18.94299        -0.003580      0.002345     -0.004524
      1.72520      5.54909      1.68015         0.001425     -0.003147      0.000336
      1.72352      5.56726      8.58672        -0.001223      0.006392      0.021129
      1.71317      5.52917     15.49734         0.020807     -0.012455     -0.009296
      3.07705      2.75874      5.15678         0.000357     -0.014692     -0.003549
      3.04857      2.72706     12.04719        -0.047179     -0.051418      0.022812
      3.07046      2.75742     18.94170         0.000504     -0.001312      0.000051
     -0.84773      7.01373      1.65865        -0.000063      0.002302     -0.000612
     -0.87009      7.00416      8.59813         0.043616      0.002503     -0.007022
     -0.87664      6.98435     15.47366         0.004294      0.013957     -0.006092
      5.67442      1.31678      5.17489         0.000571      0.011626     -0.000474
      5.63367      1.25591     12.05644         0.027373     -0.011620      0.009228
      5.64453      1.29026     18.95769        -0.000573      0.001411      0.000733
      5.04145      1.05172      1.61742         0.002451      0.001732      0.002755
      4.97271      1.05802      8.43197         0.029337      0.005551     -0.018252
      5.01760      1.02259     15.43908         0.022523      0.003644      0.010205
     -0.23837      7.28405      5.10484         0.009855      0.000957      0.011841
     -0.18384      7.19351     12.13149         0.039604     -0.016540     -0.010236
     -0.24429      7.25165     18.92091         0.002329      0.000961      0.005988
      6.16505      3.85292      1.62055        -0.004657      0.000927      0.004107
      6.17302      3.83600      8.46109        -0.000450      0.020038     -0.015908
      6.14672      3.84722     15.44615        -0.025404      0.020934      0.021833
     -1.34267      4.43234      5.06917        -0.009634      0.004218      0.015396
     -1.37383      4.51384     12.11302         0.006015      0.040154     -0.014205
     -1.36386      4.44320     18.92720        -0.004550      0.001404      0.003962
      3.16340      3.42312      1.65215         0.001376     -0.002719      0.006390
      3.13398      3.42742      8.60181        -0.042601     -0.010346      0.032480
      3.14512      3.39902     15.48116        -0.003121     -0.024181      0.028379
      1.63309      4.87877      5.04255        -0.008937     -0.020765      0.020987
      1.53940      4.76319     12.00853        -0.034734     -0.068465     -0.043172
      1.62661      4.87835     18.90798         0.001591     -0.003445      0.002529
      0.01458      0.01519      1.90617        -0.000441     -0.000217      0.004408
      4.69984      8.12593      9.03736         0.037757      0.082045     -0.188101
      4.76828      8.27434     15.71483        -0.000225      0.003237     -0.015326
      0.01706      0.00506      5.36377        -0.004631     -0.007305      0.001804
      9.52299     -0.01100     12.13213         0.057911      0.055271      0.012745
      0.00652      0.00977     19.16834        -0.000136      0.000881      0.003295
      1.20471      2.08741      1.66693         0.000312     -0.000487      0.008877
      1.12606      2.02250      8.58759        -0.029216     -0.081088     -0.007786
      1.19614      2.06824     15.55055         0.000190     -0.012258      0.023052
      3.58501      6.21881      5.08820        -0.005830     -0.011515      0.010316
      3.50004      6.03814     12.05593        -0.001014     -0.028853     -0.008317
      3.58374      6.20982     18.95321         0.000505     -0.000251      0.002826
      7.17321      0.01709      1.65778        -0.000375     -0.001415      0.004464
      7.11336      0.02034      8.54893        -0.011911      0.004293     -0.036628
      7.15899      0.00237     15.52374         0.011106     -0.000003      0.003518
      2.39610      0.01985      5.08492        -0.000242     -0.003292      0.009831
      2.63218     -0.01822     12.04001         0.030830      0.023837     -0.006898
      2.39968      0.00770     18.95506         0.000858     -0.002070      0.006461
     -3.56952      6.21539      1.64578         0.000159      0.000109      0.004682
     -3.45905      6.20110      8.49725        -0.044590     -0.009100     -0.025584
      5.96520      6.20876     15.51052        -0.003624      0.013246     -0.003747
     -1.18182      2.07168      5.10162        -0.002066     -0.001492      0.009501
      8.08490      2.27355     12.06187        -0.088805      0.030852     -0.003423
     -1.19125      2.08194     18.96331        -0.000505      0.001403      0.009812
      0.03372      5.51193      6.82052         0.003892     -0.015256      0.012144
      0.01711      5.48028     13.83432         0.005087     -0.016522      0.001064
      0.01826      5.52186     20.68453         0.000071     -0.001566      0.007432
      4.75451      2.85186      6.79268        -0.022057      0.010713      0.003554
      4.74513      2.77343     13.77762        -0.007909     -0.003310      0.007330
      4.77441      2.78206     20.65893        -0.000787      0.001265      0.005896
      4.80115      2.76170      3.38039        -0.000589     -0.003650      0.004359
      4.77034      2.72730     10.25750        -0.018267      0.003037     -0.009806
      4.78833      2.75456     17.24657         0.003279     -0.005549      0.013082
      0.00241      5.56235      3.35718        -0.000668     -0.000649      0.012897
     -0.00020      5.57508     10.28656        -0.001467      0.013026     -0.010658
     -0.01010      5.52684     17.23346        -0.001641      0.002308      0.003214
      3.68799      0.27222      1.65604        -0.003165     -0.007460      0.019493
      3.63856      0.25923      8.57186         0.042465     -0.018693     -0.027536
      3.66394      0.24542     15.48218        -0.002914     -0.036529      0.005777
      1.12052      8.05464      5.13866        -0.003878     -0.028542      0.016896
      1.15275      8.00423     12.06214         0.060229      0.006125     -0.080269
      1.10933      8.03181     18.95246        -0.002580     -0.006162      0.017066
      7.51587      3.06936      1.67052         0.006946      0.003216      0.018712
      7.52142      3.06268      8.60120        -0.031081      0.011331     -0.019863
      7.49067      3.05678     15.50462         0.029812      0.014110      0.013536
     -2.68709      5.22607      5.09208         0.014360      0.018565      0.031121
     -2.74687      5.26592     12.03231        -0.020381      0.005508     -0.079918
     -2.71640      5.22571     18.94412         0.000965     -0.000999      0.015720
      3.16903      4.98529      1.66991        -0.005686      0.003794      0.019024
      3.16166      4.99105      8.58022        -0.024780     -0.045835     -0.028191
      3.15584      4.95988     15.50104        -0.029603      0.015960      0.006780
      1.62930      3.31788      5.13445        -0.015242      0.000060      0.020171
      1.57090      3.19863     12.05862         0.008049     -0.109250     -0.024029
      1.62493      3.31637     18.94933         0.000048      0.007944      0.023984
     -4.76753      8.24781      6.34121        -0.014438     -0.016867      0.031606
      0.15675      0.36073     13.02369         0.034080      0.169766     -0.121365
      0.00814      0.00873     20.14750         0.000136     -0.002165     -0.008038
      0.01246      0.00758      2.88462        -0.002550     -0.003532     -0.008804
      0.25541      0.61470     11.41759        -0.013953      0.111879     -0.084060
      4.77234      8.27131     16.69394        -0.000147      0.000277      0.033109
      4.39164      7.39559      9.62099         0.079128      0.235865      0.042217
 -----------------------------------------------------------------------------------
    total drift:                                0.002876      0.003100      0.000474


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.34176611 eV

  energy  without entropy=     -941.34176611  energy(sigma->0) =     -941.34176611
 
 d Force = 0.3436465E-02[ 0.225E-02, 0.463E-02]  d Energy = 0.3438594E-02-0.213E-05
 d Force =-0.1886839E+00[-0.195E+00,-0.182E+00]  d Ewald  =-0.1886831E+00-0.776E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.65800     -4.34555     -0.38815
     -4.34555    -51.58412     -0.72927
     -0.38815     -0.72927    -50.02028
  FORCES: max atom, RMS     0.252341    0.052571
  FORCE total and by dimension    0.606277    0.235865
  Stress total and by dimension   87.003930   51.584120
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.177E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8469
 eigenvalue spectrum of G is  0.0129  3.6809


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61452.63 KBytes
  max/ min on nodes  :       5753.56       4783.04

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.98: real time   10.02


----------------------------------------- Iteration   28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1130389E-01  (-0.2816239E+00)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8786171 magnetization 

 Broyden mixing:
  rms(total) = 0.39641E-01    rms(broyden)= 0.39450E-01
  rms(prec ) = 0.40489E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.29440759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76043952
  PAW double counting   =    101760.10388533  -101756.49417128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05230998
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35307074 eV

  energy without entropy =     -941.35307074  energy(sigma->0) =     -941.35307074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6465329E-02  (-0.7610776E-02)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8790968 magnetization 

 Broyden mixing:
  rms(total) = 0.18490E-01    rms(broyden)= 0.18439E-01
  rms(prec ) = 0.19388E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9498
  0.9498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.18260547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75153244
  PAW double counting   =    101761.82983440  -101758.22142208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16036862
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35953607 eV

  energy without entropy =     -941.35953607  energy(sigma->0) =     -941.35953607


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5033
 total energy-change (2. order) : 0.6611770E-03  (-0.2220461E-03)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8787347 magnetization 

 Broyden mixing:
  rms(total) = 0.11421E-01    rms(broyden)= 0.11414E-01
  rms(prec ) = 0.12011E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6024
  1.0159  2.1888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.25483463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75626568
  PAW double counting   =    101761.36930154  -101757.76000725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.09309348
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35887489 eV

  energy without entropy =     -941.35887489  energy(sigma->0) =     -941.35887489


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4263
 total energy-change (2. order) : 0.1171010E-03  (-0.1996021E-03)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8780591 magnetization 

 Broyden mixing:
  rms(total) = 0.41486E-02    rms(broyden)= 0.41435E-02
  rms(prec ) = 0.44333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3522
  2.1313  0.9626  0.9626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.31850789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76048275
  PAW double counting   =    101760.23155942  -101756.61948319
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.03630214
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35875779 eV

  energy without entropy =     -941.35875779  energy(sigma->0) =     -941.35875779


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6029
 total energy-change (2. order) : 0.6351665E-04  (-0.1332986E-04)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8781545 magnetization 

 Broyden mixing:
  rms(total) = 0.16518E-02    rms(broyden)= 0.16511E-02
  rms(prec ) = 0.17672E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3816
  2.3103  1.1292  1.1292  0.9575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.28953339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75835509
  PAW double counting   =    101760.01431262  -101756.40135760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06396425
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35869428 eV

  energy without entropy =     -941.35869428  energy(sigma->0) =     -941.35869428


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6089
 total energy-change (2. order) :-0.1536973E-06  (-0.5674409E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8782508 magnetization 

 Broyden mixing:
  rms(total) = 0.78271E-03    rms(broyden)= 0.78160E-03
  rms(prec ) = 0.84977E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4477
  2.5093  1.0754  1.0754  1.2893  1.2893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.27997984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75762051
  PAW double counting   =    101759.70490416  -101756.09092549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07380703
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35869443 eV

  energy without entropy =     -941.35869443  energy(sigma->0) =     -941.35869443


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5455
 total energy-change (2. order) :-0.5634502E-06  (-0.2189055E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8781653 magnetization 

 Broyden mixing:
  rms(total) = 0.60483E-03    rms(broyden)= 0.60458E-03
  rms(prec ) = 0.65416E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4546
  2.7019  2.0142  0.9890  0.9890  1.0168  1.0168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.28746142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75820317
  PAW double counting   =    101759.63673463  -101756.02236058
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06730405
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35869499 eV

  energy without entropy =     -941.35869499  energy(sigma->0) =     -941.35869499


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   28(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.23

 eigenvalue-minimisations  :  4541
 total energy-change (2. order) : 0.5384209E-06  (-0.7699001E-06)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8781653 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.44490722
  -Hartree energ DENC   =    -17301.28344087
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.75791002
  PAW double counting   =    101759.56681031  -101755.95199307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07147411
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35869445 eV

  energy without entropy =     -941.35869445  energy(sigma->0) =     -941.35869445


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5999       3 -71.5955       4 -71.3428       5 -71.7900
       6 -71.2546       7 -71.2261       8 -71.5851       9 -71.6340      10 -71.3763
      11 -71.7136      12 -71.2567      13 -71.2428      14 -71.5088      15 -71.6172
      16 -71.3186      17 -71.7873      18 -71.2503      19 -71.3036      20 -71.8036
      21 -71.3247      22 -71.2293      23 -71.6426      24 -71.4541      25 -71.3353
      26 -71.7457      27 -71.3196      28 -71.2166      29 -71.6850      30 -71.4708
      31 -71.2894      32 -71.9304      33 -71.3399      34 -71.2272      35 -71.6843
      36 -71.4675      37 -71.4572      38 -71.8155      39 -71.7610      40 -71.5847
      41 -72.0369      42 -71.5161      43 -71.4629      44 -71.7352      45 -71.7761
      46 -71.5834      47 -71.9987      48 -71.5211      49 -71.4676      50 -71.8222
      51 -71.7381      52 -71.5545      53 -72.1002      54 -71.5149      55 -71.4401
      56 -71.8167      57 -71.7162      58 -71.5309      59 -72.1537      60 -71.4963
      61 -71.4283      62 -71.8083      63 -71.7329      64 -71.5444      65 -72.0612
      66 -71.4959      67 -71.4392      68 -71.7303      69 -71.7434      70 -71.5358
      71 -72.1067      72 -71.4977      73 -70.9106      74 -71.0868      75 -71.1737
      76 -71.0469      77 -74.6130      78 -70.9644      79 -44.3274      80 -44.9460
      81 -44.5122      82 -44.4353      83 -45.1519      84 -44.3834      85 -44.3220
      86 -44.6138      87 -44.5600      88 -44.4521      89 -45.0449      90 -44.3779
      91 -44.3133      92 -44.7035      93 -44.5705      94 -44.4476      95 -45.1045
      96 -44.3700      97 -44.8858      98 -44.9753      99 -44.6556     100 -44.7013
     101 -45.0016     102 -44.5650     103 -44.7087     104 -45.1146     105 -44.8082
     106 -44.5852     107 -45.0209     108 -44.7138     109 -86.2787     110 -86.6540
     111 -86.5616     112 -86.3692     113 -86.8790     114 -86.3328     115 -86.2705
     116 -86.6544     117 -86.5796     118 -86.3898     119 -86.8141     120 -86.3321
     121 -86.2788     122 -86.6072     123 -86.5814     124 -86.3722     125 -86.8925
     126 -86.3363     127 -35.7635     128 -38.2399     129 -35.6679     130 -35.6304
     131 -38.0110     132 -35.8635     133 -35.8319
 
 
 
 E-fermi :   2.2844     XC(G=0): -10.0052     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2760      2.00000
      2     -36.2511      2.00000
      3     -36.2224      2.00000
      4     -36.1920      2.00000
      5     -36.1415      2.00000
      6     -36.1202      2.00000
      7     -36.1002      2.00000
      8     -36.0499      2.00000
      9     -35.9908      2.00000
     10     -35.9192      2.00000
     11     -35.8340      2.00000
     12     -35.8333      2.00000
     13     -35.8280      2.00000
     14     -35.8134      2.00000
     15     -35.7669      2.00000
     16     -35.7429      2.00000
     17     -35.7050      2.00000
     18     -35.6958      2.00000
     19     -35.6870      2.00000
     20     -35.6840      2.00000
     21     -35.6449      2.00000
     22     -35.5749      2.00000
     23     -35.5696      2.00000
     24     -35.5591      2.00000
     25     -35.5080      2.00000
     26     -35.5023      2.00000
     27     -35.4950      2.00000
     28     -35.4506      2.00000
     29     -35.4457      2.00000
     30     -35.4382      2.00000
     31     -19.3134      2.00000
     32     -18.6342      2.00000
     33     -18.5523      2.00000
     34     -18.5008      2.00000
     35     -18.3610      2.00000
     36     -18.3458      2.00000
     37     -18.3068      2.00000
     38     -18.2686      2.00000
     39     -18.2285      2.00000
     40     -18.2147      2.00000
     41     -18.1116      2.00000
     42     -18.0709      2.00000
     43     -18.0533      2.00000
     44     -18.0400      2.00000
     45     -18.0110      2.00000
     46     -18.0098      2.00000
     47     -17.9698      2.00000
     48     -17.8909      2.00000
     49     -17.8854      2.00000
     50     -17.6677      2.00000
     51     -17.5901      2.00000
     52     -17.5249      2.00000
     53     -17.4953      2.00000
     54     -17.4764      2.00000
     55     -17.4311      2.00000
     56     -17.4042      2.00000
     57     -17.3798      2.00000
     58     -17.3691      2.00000
     59     -17.3580      2.00000
     60     -17.3333      2.00000
     61     -17.2945      2.00000
     62     -17.2854      2.00000
     63     -17.2831      2.00000
     64     -17.2744      2.00000
     65     -17.2591      2.00000
     66     -17.2337      2.00000
     67     -17.2059      2.00000
     68     -17.1881      2.00000
     69     -17.1780      2.00000
     70     -17.1581      2.00000
     71     -17.1521      2.00000
     72     -17.1355      2.00000
     73     -17.1299      2.00000
     74     -17.1238      2.00000
     75     -17.0898      2.00000
     76     -17.0809      2.00000
     77     -17.0765      2.00000
     78     -17.0604      2.00000
     79     -17.0536      2.00000
     80     -17.0444      2.00000
     81     -17.0403      2.00000
     82     -17.0311      2.00000
     83     -17.0249      2.00000
     84     -16.9984      2.00000
     85     -16.9887      2.00000
     86     -16.9776      2.00000
     87     -16.9733      2.00000
     88     -16.9518      2.00000
     89     -16.9471      2.00000
     90     -16.9429      2.00000
     91     -16.9382      2.00000
     92     -16.9272      2.00000
     93     -16.9109      2.00000
     94     -16.9053      2.00000
     95     -16.8825      2.00000
     96     -16.8746      2.00000
     97     -16.8663      2.00000
     98     -16.8583      2.00000
     99     -16.8508      2.00000
    100     -16.8496      2.00000
    101     -16.8286      2.00000
    102     -16.8229      2.00000
    103     -16.8165      2.00000
    104     -16.8087      2.00000
    105     -16.8024      2.00000
    106     -16.7875      2.00000
    107     -16.7732      2.00000
    108     -16.7676      2.00000
    109     -16.7611      2.00000
    110     -16.7529      2.00000
    111     -16.7367      2.00000
    112     -16.7261      2.00000
    113     -16.7061      2.00000
    114     -16.7009      2.00000
    115     -16.6979      2.00000
    116     -16.6862      2.00000
    117     -16.6845      2.00000
    118     -16.6791      2.00000
    119     -16.6616      2.00000
    120     -16.6598      2.00000
    121     -16.6373      2.00000
    122     -16.6294      2.00000
    123     -16.6013      2.00000
    124     -16.5989      2.00000
    125     -16.5953      2.00000
    126     -16.5810      2.00000
    127     -16.5702      2.00000
    128     -16.5675      2.00000
    129     -16.5509      2.00000
    130     -16.5480      2.00000
    131     -16.5386      2.00000
    132     -16.4900      2.00000
    133     -16.4819      2.00000
    134     -16.4563      2.00000
    135     -16.4308      2.00000
    136     -16.4279      2.00000
    137     -16.4081      2.00000
    138     -16.3567      2.00000
    139     -16.3510      2.00000
    140     -15.7306      2.00000
    141     -15.6722      2.00000
    142     -15.6577      2.00000
    143     -15.6256      2.00000
    144     -15.5454      2.00000
    145     -15.4950      2.00000
    146     -15.4661      2.00000
    147     -15.4406      2.00000
    148     -15.4240      2.00000
    149     -15.3891      2.00000
    150     -15.3837      2.00000
    151     -15.3697      2.00000
    152     -15.3497      2.00000
    153     -15.3483      2.00000
    154     -15.3346      2.00000
    155     -15.3150      2.00000
    156     -15.3034      2.00000
    157     -15.2826      2.00000
    158     -15.2525      2.00000
    159     -15.2439      2.00000
    160     -15.2079      2.00000
    161     -15.1934      2.00000
    162     -15.1923      2.00000
    163     -15.1793      2.00000
    164     -15.1750      2.00000
    165     -15.1697      2.00000
    166     -15.1616      2.00000
    167     -15.1441      2.00000
    168     -15.1310      2.00000
    169     -15.1246      2.00000
    170     -15.0999      2.00000
    171     -15.0958      2.00000
    172     -15.0699      2.00000
    173     -15.0640      2.00000
    174     -15.0610      2.00000
    175     -15.0210      2.00000
    176     -14.9935      2.00000
    177     -14.9751      2.00000
    178     -14.9732      2.00000
    179     -14.9586      2.00000
    180     -14.9548      2.00000
    181     -14.9400      2.00000
    182     -14.9343      2.00000
    183     -14.9307      2.00000
    184     -14.9296      2.00000
    185     -14.8968      2.00000
    186     -14.8633      2.00000
    187     -14.8584      2.00000
    188     -14.8416      2.00000
    189     -14.8364      2.00000
    190     -14.8311      2.00000
    191     -14.7680      2.00000
    192     -14.7643      2.00000
    193     -14.7484      2.00000
    194     -14.7241      2.00000
    195     -14.6766      2.00000
    196     -14.5954      2.00000
    197     -14.5322      2.00000
    198     -14.4567      2.00000
    199      -7.2011      2.00000
    200      -5.4962      2.00000
    201      -5.2424      2.00000
    202      -5.1904      2.00000
    203      -5.1687      2.00000
    204      -5.1069      2.00000
    205      -4.9978      2.00000
    206      -4.9711      2.00000
    207      -4.9432      2.00000
    208      -4.9214      2.00000
    209      -4.9118      2.00000
    210      -4.8169      2.00000
    211      -4.7435      2.00000
    212      -4.7359      2.00000
    213      -4.6774      2.00000
    214      -4.6682      2.00000
    215      -4.6491      2.00000
    216      -4.5969      2.00000
    217      -4.5924      2.00000
    218      -3.6362      2.00000
    219      -3.3341      2.00000
    220      -3.3084      2.00000
    221      -3.2422      2.00000
    222      -3.1516      2.00000
    223      -3.0989      2.00000
    224      -3.0865      2.00000
    225      -3.0632      2.00000
    226      -3.0519      2.00000
    227      -3.0355      2.00000
    228      -2.9862      2.00000
    229      -2.9454      2.00000
    230      -2.9296      2.00000
    231      -2.9094      2.00000
    232      -2.8758      2.00000
    233      -2.8484      2.00000
    234      -2.8457      2.00000
    235      -2.8351      2.00000
    236      -2.8243      2.00000
    237      -2.8200      2.00000
    238      -2.8015      2.00000
    239      -2.7876      2.00000
    240      -2.7799      2.00000
    241      -2.7612      2.00000
    242      -2.7550      2.00000
    243      -2.7313      2.00000
    244      -2.7199      2.00000
    245      -2.6842      2.00000
    246      -2.6610      2.00000
    247      -2.6581      2.00000
    248      -2.6304      2.00000
    249      -2.6271      2.00000
    250      -2.6108      2.00000
    251      -2.6043      2.00000
    252      -2.5805      2.00000
    253      -2.5677      2.00000
    254      -2.5319      2.00000
    255      -2.5267      2.00000
    256      -2.5167      2.00000
    257      -2.4776      2.00000
    258      -2.4644      2.00000
    259      -2.4520      2.00000
    260      -2.4442      2.00000
    261      -2.3748      2.00000
    262      -2.3571      2.00000
    263      -2.3523      2.00000
    264      -2.3504      2.00000
    265      -2.3369      2.00000
    266      -2.3036      2.00000
    267      -2.2935      2.00000
    268      -2.2841      2.00000
    269      -2.2359      2.00000
    270      -2.2022      2.00000
    271      -2.1999      2.00000
    272      -2.1919      2.00000
    273      -2.1714      2.00000
    274      -2.1644      2.00000
    275      -2.1322      2.00000
    276      -1.9815      2.00000
    277      -1.8123      2.00000
    278      -1.6606      2.00000
    279      -1.3420      2.00000
    280      -1.2591      2.00000
    281      -1.0849      2.00000
    282      -1.0652      2.00000
    283      -1.0374      2.00000
    284      -1.0086      2.00000
    285      -0.9170      2.00000
    286      -0.8988      2.00000
    287      -0.8787      2.00000
    288      -0.8541      2.00000
    289      -0.8427      2.00000
    290      -0.8165      2.00000
    291      -0.7576      2.00000
    292      -0.7417      2.00000
    293      -0.7290      2.00000
    294      -0.7034      2.00000
    295      -0.6732      2.00000
    296      -0.6587      2.00000
    297      -0.6431      2.00000
    298      -0.6242      2.00000
    299      -0.6018      2.00000
    300      -0.5898      2.00000
    301      -0.5854      2.00000
    302      -0.5687      2.00000
    303      -0.5376      2.00000
    304      -0.5261      2.00000
    305      -0.5164      2.00000
    306      -0.5015      2.00000
    307      -0.4441      2.00000
    308      -0.4375      2.00000
    309      -0.4160      2.00000
    310      -0.4117      2.00000
    311      -0.3995      2.00000
    312      -0.3956      2.00000
    313      -0.3945      2.00000
    314      -0.3780      2.00000
    315      -0.3634      2.00000
    316      -0.3417      2.00000
    317      -0.3096      2.00000
    318      -0.2961      2.00000
    319      -0.2856      2.00000
    320      -0.2759      2.00000
    321      -0.2510      2.00000
    322      -0.2378      2.00000
    323      -0.2349      2.00000
    324      -0.2292      2.00000
    325      -0.1802      2.00000
    326      -0.1763      2.00000
    327      -0.1393      2.00000
    328      -0.1238      2.00000
    329      -0.1121      2.00000
    330      -0.0981      2.00000
    331      -0.0916      2.00000
    332      -0.0777      2.00000
    333      -0.0635      2.00000
    334      -0.0550      2.00000
    335      -0.0389      2.00000
    336       0.0059      2.00000
    337       0.0092      2.00000
    338       0.0296      2.00000
    339       0.0786      2.00000
    340       0.1004      2.00000
    341       0.1201      2.00000
    342       0.1320      2.00000
    343       0.1453      2.00000
    344       0.1623      2.00000
    345       0.1859      2.00000
    346       0.2110      2.00000
    347       0.2238      2.00000
    348       0.2409      2.00000
    349       0.2636      2.00000
    350       0.2650      2.00000
    351       0.2860      2.00000
    352       0.2874      2.00000
    353       0.2978      2.00000
    354       0.3141      2.00000
    355       0.3668      2.00000
    356       0.3707      2.00000
    357       0.3961      2.00000
    358       0.4088      2.00000
    359       0.4247      2.00000
    360       0.4314      2.00000
    361       0.4456      2.00000
    362       0.4501      2.00000
    363       0.5219      2.00000
    364       0.5240      2.00000
    365       0.5648      2.00000
    366       0.6438      2.00000
    367       0.6468      2.00000
    368       0.7732      2.00000
    369       0.7981      2.00000
    370       0.8737      2.00000
    371       0.9049      2.00000
    372       0.9103      2.00000
    373       0.9597      2.00000
    374       0.9955      2.00000
    375       1.0106      2.00000
    376       1.0248      2.00000
    377       1.0518      2.00000
    378       1.0619      2.00000
    379       1.0771      2.00000
    380       1.0924      2.00000
    381       1.1160      2.00000
    382       1.1241      2.00000
    383       1.1319      2.00000
    384       1.1592      2.00000
    385       1.1714      2.00000
    386       1.1846      2.00000
    387       1.1974      2.00000
    388       1.2178      2.00000
    389       1.2408      2.00000
    390       1.2463      2.00000
    391       1.2585      2.00000
    392       1.2759      2.00000
    393       1.2897      2.00000
    394       1.2992      2.00000
    395       1.3244      2.00000
    396       1.3463      2.00000
    397       1.3604      2.00000
    398       1.4018      2.00000
    399       1.4320      2.00000
    400       1.4402      2.00000
    401       1.4473      2.00000
    402       1.4586      2.00000
    403       1.4644      2.00000
    404       1.4766      2.00000
    405       1.4815      2.00000
    406       1.4951      2.00000
    407       1.5074      2.00000
    408       1.5532      2.00000
    409       1.5603      2.00000
    410       1.5715      2.00000
    411       1.5734      2.00000
    412       1.5867      2.00000
    413       1.5982      2.00000
    414       1.6024      2.00000
    415       1.6480      2.00000
    416       1.6546      2.00000
    417       1.6684      2.00000
    418       1.6968      2.00000
    419       1.7108      2.00000
    420       1.7358      2.00000
    421       1.7493      2.00000
    422       1.7717      2.00000
    423       1.7867      2.00000
    424       1.8221      2.00000
    425       1.8268      2.00000
    426       1.8750      2.00000
    427       1.9062      2.00000
    428       1.9092      2.00000
    429       1.9215      2.00000
    430       1.9852      2.00000
    431       1.9877      2.00000
    432       2.0025      2.00000
    433       6.7646      0.00000
    434       7.5429      0.00000
    435       7.7127      0.00000
    436       8.0890      0.00000
    437       8.1488      0.00000
    438       8.1580      0.00000
    439       8.1991      0.00000
    440       8.3751      0.00000
    441       8.4291      0.00000
    442       8.4902      0.00000
    443       8.5280      0.00000
    444       8.5555      0.00000
    445       8.5615      0.00000
    446       8.5797      0.00000
    447       8.5878      0.00000
    448       8.6177      0.00000
    449       8.6356      0.00000
    450       8.6799      0.00000
    451       8.7049      0.00000
    452       8.7280      0.00000
    453       8.7521      0.00000
    454       8.7609      0.00000
    455       8.8373      0.00000
    456       8.8492      0.00000
    457       8.8803      0.00000
    458       8.9100      0.00000
    459       8.9160      0.00000
    460       8.9319      0.00000
    461       8.9362      0.00000
    462       8.9476      0.00000
    463       8.9661      0.00000
    464       8.9797      0.00000
    465       8.9936      0.00000
    466       9.0108      0.00000
    467       9.0241      0.00000
    468       9.0476      0.00000
    469       9.0738      0.00000
    470       9.1312      0.00000
    471       9.1554      0.00000
    472       9.1602      0.00000
    473       9.1902      0.00000
    474       9.2034      0.00000
    475       9.2158      0.00000
    476       9.2315      0.00000
    477       9.2608      0.00000
    478       9.2639      0.00000
    479       9.2842      0.00000
    480       9.2932      0.00000
    481       9.3003      0.00000
    482       9.3117      0.00000
    483       9.3154      0.00000
    484       9.3324      0.00000
    485       9.3561      0.00000
    486       9.3783      0.00000
    487       9.4057      0.00000
    488       9.4405      0.00000
    489       9.4462      0.00000
    490       9.4570      0.00000
    491       9.4597      0.00000
    492       9.4809      0.00000
    493       9.4842      0.00000
    494       9.4995      0.00000
    495       9.5079      0.00000
    496       9.5193      0.00000
    497       9.5277      0.00000
    498       9.5433      0.00000
    499       9.5810      0.00000
    500       9.5946      0.00000
    501       9.5980      0.00000
    502       9.6254      0.00000
    503       9.6345      0.00000
    504       9.6415      0.00000
    505       9.6562      0.00000
    506       9.6739      0.00000
    507       9.6803      0.00000
    508       9.6993      0.00000
    509       9.7046      0.00000
    510       9.7291      0.00000
    511       9.7425      0.00000
    512       9.7530      0.00000
    513       9.7642      0.00000
    514       9.7735      0.00000
    515       9.7907      0.00000
    516       9.8106      0.00000
    517       9.8187      0.00000
    518       9.8319      0.00000
    519       9.8454      0.00000
    520       9.8540      0.00000
    521       9.8828      0.00000
    522       9.8865      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2760      2.00000
      2     -36.2511      2.00000
      3     -36.2224      2.00000
      4     -36.1920      2.00000
      5     -36.1415      2.00000
      6     -36.1202      2.00000
      7     -36.1002      2.00000
      8     -36.0499      2.00000
      9     -35.9908      2.00000
     10     -35.9192      2.00000
     11     -35.8340      2.00000
     12     -35.8333      2.00000
     13     -35.8280      2.00000
     14     -35.8134      2.00000
     15     -35.7669      2.00000
     16     -35.7429      2.00000
     17     -35.7050      2.00000
     18     -35.6958      2.00000
     19     -35.6870      2.00000
     20     -35.6840      2.00000
     21     -35.6449      2.00000
     22     -35.5749      2.00000
     23     -35.5696      2.00000
     24     -35.5591      2.00000
     25     -35.5080      2.00000
     26     -35.5023      2.00000
     27     -35.4950      2.00000
     28     -35.4506      2.00000
     29     -35.4457      2.00000
     30     -35.4381      2.00000
     31     -19.3211      2.00000
     32     -18.6598      2.00000
     33     -18.5160      2.00000
     34     -18.4712      2.00000
     35     -18.3938      2.00000
     36     -18.3280      2.00000
     37     -18.3208      2.00000
     38     -18.2652      2.00000
     39     -18.2281      2.00000
     40     -18.1880      2.00000
     41     -18.1262      2.00000
     42     -18.0906      2.00000
     43     -18.0644      2.00000
     44     -18.0387      2.00000
     45     -18.0076      2.00000
     46     -18.0026      2.00000
     47     -17.9727      2.00000
     48     -17.9109      2.00000
     49     -17.8587      2.00000
     50     -17.6322      2.00000
     51     -17.6031      2.00000
     52     -17.5412      2.00000
     53     -17.4745      2.00000
     54     -17.4585      2.00000
     55     -17.4486      2.00000
     56     -17.4190      2.00000
     57     -17.3889      2.00000
     58     -17.3626      2.00000
     59     -17.3423      2.00000
     60     -17.3149      2.00000
     61     -17.3030      2.00000
     62     -17.2934      2.00000
     63     -17.2843      2.00000
     64     -17.2593      2.00000
     65     -17.2433      2.00000
     66     -17.2134      2.00000
     67     -17.2090      2.00000
     68     -17.1971      2.00000
     69     -17.1838      2.00000
     70     -17.1709      2.00000
     71     -17.1623      2.00000
     72     -17.1493      2.00000
     73     -17.1204      2.00000
     74     -17.1150      2.00000
     75     -17.1019      2.00000
     76     -17.0954      2.00000
     77     -17.0793      2.00000
     78     -17.0683      2.00000
     79     -17.0595      2.00000
     80     -17.0538      2.00000
     81     -17.0388      2.00000
     82     -17.0278      2.00000
     83     -17.0198      2.00000
     84     -17.0155      2.00000
     85     -16.9882      2.00000
     86     -16.9775      2.00000
     87     -16.9720      2.00000
     88     -16.9591      2.00000
     89     -16.9514      2.00000
     90     -16.9417      2.00000
     91     -16.9338      2.00000
     92     -16.9301      2.00000
     93     -16.9135      2.00000
     94     -16.8950      2.00000
     95     -16.8907      2.00000
     96     -16.8804      2.00000
     97     -16.8740      2.00000
     98     -16.8591      2.00000
     99     -16.8576      2.00000
    100     -16.8385      2.00000
    101     -16.8284      2.00000
    102     -16.8203      2.00000
    103     -16.8074      2.00000
    104     -16.8024      2.00000
    105     -16.7970      2.00000
    106     -16.7792      2.00000
    107     -16.7693      2.00000
    108     -16.7664      2.00000
    109     -16.7522      2.00000
    110     -16.7447      2.00000
    111     -16.7395      2.00000
    112     -16.7301      2.00000
    113     -16.7210      2.00000
    114     -16.7102      2.00000
    115     -16.7041      2.00000
    116     -16.7024      2.00000
    117     -16.6933      2.00000
    118     -16.6773      2.00000
    119     -16.6652      2.00000
    120     -16.6377      2.00000
    121     -16.6314      2.00000
    122     -16.6215      2.00000
    123     -16.6069      2.00000
    124     -16.5949      2.00000
    125     -16.5891      2.00000
    126     -16.5833      2.00000
    127     -16.5786      2.00000
    128     -16.5642      2.00000
    129     -16.5502      2.00000
    130     -16.5484      2.00000
    131     -16.5353      2.00000
    132     -16.5048      2.00000
    133     -16.4771      2.00000
    134     -16.4565      2.00000
    135     -16.4388      2.00000
    136     -16.4117      2.00000
    137     -16.3964      2.00000
    138     -16.3723      2.00000
    139     -16.3499      2.00000
    140     -15.7368      2.00000
    141     -15.6788      2.00000
    142     -15.6364      2.00000
    143     -15.6099      2.00000
    144     -15.5337      2.00000
    145     -15.4969      2.00000
    146     -15.4777      2.00000
    147     -15.4561      2.00000
    148     -15.4310      2.00000
    149     -15.4027      2.00000
    150     -15.3691      2.00000
    151     -15.3673      2.00000
    152     -15.3564      2.00000
    153     -15.3429      2.00000
    154     -15.3246      2.00000
    155     -15.3154      2.00000
    156     -15.3015      2.00000
    157     -15.2834      2.00000
    158     -15.2523      2.00000
    159     -15.2396      2.00000
    160     -15.2227      2.00000
    161     -15.2109      2.00000
    162     -15.1954      2.00000
    163     -15.1872      2.00000
    164     -15.1840      2.00000
    165     -15.1792      2.00000
    166     -15.1622      2.00000
    167     -15.1453      2.00000
    168     -15.1381      2.00000
    169     -15.1229      2.00000
    170     -15.0967      2.00000
    171     -15.0792      2.00000
    172     -15.0772      2.00000
    173     -15.0559      2.00000
    174     -15.0492      2.00000
    175     -15.0407      2.00000
    176     -15.0176      2.00000
    177     -15.0088      2.00000
    178     -14.9867      2.00000
    179     -14.9751      2.00000
    180     -14.9589      2.00000
    181     -14.9330      2.00000
    182     -14.9201      2.00000
    183     -14.9157      2.00000
    184     -14.8962      2.00000
    185     -14.8902      2.00000
    186     -14.8716      2.00000
    187     -14.8575      2.00000
    188     -14.8458      2.00000
    189     -14.8296      2.00000
    190     -14.7985      2.00000
    191     -14.7780      2.00000
    192     -14.7624      2.00000
    193     -14.7403      2.00000
    194     -14.7129      2.00000
    195     -14.6589      2.00000
    196     -14.5877      2.00000
    197     -14.5198      2.00000
    198     -14.4603      2.00000
    199      -7.2015      2.00000
    200      -5.4125      2.00000
    201      -5.2943      2.00000
    202      -5.2108      2.00000
    203      -5.1053      2.00000
    204      -5.0617      2.00000
    205      -5.0091      2.00000
    206      -4.9808      2.00000
    207      -4.9629      2.00000
    208      -4.9254      2.00000
    209      -4.8857      2.00000
    210      -4.8069      2.00000
    211      -4.7934      2.00000
    212      -4.7546      2.00000
    213      -4.7025      2.00000
    214      -4.6796      2.00000
    215      -4.6613      2.00000
    216      -4.6079      2.00000
    217      -4.5404      2.00000
    218      -3.7653      2.00000
    219      -3.4186      2.00000
    220      -3.3954      2.00000
    221      -3.2737      2.00000
    222      -3.2004      2.00000
    223      -3.1335      2.00000
    224      -3.1154      2.00000
    225      -3.0932      2.00000
    226      -3.0703      2.00000
    227      -3.0575      2.00000
    228      -3.0112      2.00000
    229      -2.9858      2.00000
    230      -2.9659      2.00000
    231      -2.9594      2.00000
    232      -2.9279      2.00000
    233      -2.9219      2.00000
    234      -2.8975      2.00000
    235      -2.8588      2.00000
    236      -2.8047      2.00000
    237      -2.7912      2.00000
    238      -2.7759      2.00000
    239      -2.7703      2.00000
    240      -2.7545      2.00000
    241      -2.7403      2.00000
    242      -2.7322      2.00000
    243      -2.7148      2.00000
    244      -2.7014      2.00000
    245      -2.6815      2.00000
    246      -2.6676      2.00000
    247      -2.6500      2.00000
    248      -2.6389      2.00000
    249      -2.6284      2.00000
    250      -2.5937      2.00000
    251      -2.5901      2.00000
    252      -2.5757      2.00000
    253      -2.5571      2.00000
    254      -2.5355      2.00000
    255      -2.5168      2.00000
    256      -2.4955      2.00000
    257      -2.4865      2.00000
    258      -2.4624      2.00000
    259      -2.4444      2.00000
    260      -2.3968      2.00000
    261      -2.3827      2.00000
    262      -2.3727      2.00000
    263      -2.3475      2.00000
    264      -2.3333      2.00000
    265      -2.2816      2.00000
    266      -2.2690      2.00000
    267      -2.2364      2.00000
    268      -2.2236      2.00000
    269      -2.2052      2.00000
    270      -2.1738      2.00000
    271      -2.1505      2.00000
    272      -2.1365      2.00000
    273      -2.1189      2.00000
    274      -2.0939      2.00000
    275      -2.0579      2.00000
    276      -1.9750      2.00000
    277      -1.8141      2.00000
    278      -1.6555      2.00000
    279      -1.1999      2.00000
    280      -1.1470      2.00000
    281      -1.0740      2.00000
    282      -1.0547      2.00000
    283      -0.9778      2.00000
    284      -0.9713      2.00000
    285      -0.9413      2.00000
    286      -0.8614      2.00000
    287      -0.8386      2.00000
    288      -0.8191      2.00000
    289      -0.7971      2.00000
    290      -0.7756      2.00000
    291      -0.7492      2.00000
    292      -0.7357      2.00000
    293      -0.7209      2.00000
    294      -0.7045      2.00000
    295      -0.6926      2.00000
    296      -0.6696      2.00000
    297      -0.6541      2.00000
    298      -0.6376      2.00000
    299      -0.6130      2.00000
    300      -0.6034      2.00000
    301      -0.5974      2.00000
    302      -0.5651      2.00000
    303      -0.5483      2.00000
    304      -0.5381      2.00000
    305      -0.4971      2.00000
    306      -0.4908      2.00000
    307      -0.4689      2.00000
    308      -0.4555      2.00000
    309      -0.4359      2.00000
    310      -0.4218      2.00000
    311      -0.3944      2.00000
    312      -0.3709      2.00000
    313      -0.3633      2.00000
    314      -0.3556      2.00000
    315      -0.3415      2.00000
    316      -0.3332      2.00000
    317      -0.3057      2.00000
    318      -0.3007      2.00000
    319      -0.2907      2.00000
    320      -0.2836      2.00000
    321      -0.2614      2.00000
    322      -0.2356      2.00000
    323      -0.2267      2.00000
    324      -0.2241      2.00000
    325      -0.2107      2.00000
    326      -0.1934      2.00000
    327      -0.1745      2.00000
    328      -0.1482      2.00000
    329      -0.1458      2.00000
    330      -0.1261      2.00000
    331      -0.1186      2.00000
    332      -0.1085      2.00000
    333      -0.0699      2.00000
    334      -0.0607      2.00000
    335      -0.0439      2.00000
    336      -0.0038      2.00000
    337       0.0127      2.00000
    338       0.0149      2.00000
    339       0.0413      2.00000
    340       0.0491      2.00000
    341       0.0643      2.00000
    342       0.0897      2.00000
    343       0.0972      2.00000
    344       0.1222      2.00000
    345       0.1606      2.00000
    346       0.1739      2.00000
    347       0.2015      2.00000
    348       0.2227      2.00000
    349       0.2291      2.00000
    350       0.2447      2.00000
    351       0.2549      2.00000
    352       0.2827      2.00000
    353       0.3034      2.00000
    354       0.3327      2.00000
    355       0.3442      2.00000
    356       0.3741      2.00000
    357       0.4139      2.00000
    358       0.4230      2.00000
    359       0.4571      2.00000
    360       0.4715      2.00000
    361       0.4895      2.00000
    362       0.5267      2.00000
    363       0.5494      2.00000
    364       0.5679      2.00000
    365       0.6420      2.00000
    366       0.6786      2.00000
    367       0.6962      2.00000
    368       0.7162      2.00000
    369       0.7385      2.00000
    370       0.7999      2.00000
    371       0.8703      2.00000
    372       0.9068      2.00000
    373       0.9509      2.00000
    374       0.9797      2.00000
    375       0.9995      2.00000
    376       1.0369      2.00000
    377       1.0683      2.00000
    378       1.0887      2.00000
    379       1.1038      2.00000
    380       1.1166      2.00000
    381       1.1320      2.00000
    382       1.1604      2.00000
    383       1.1686      2.00000
    384       1.1758      2.00000
    385       1.2172      2.00000
    386       1.2228      2.00000
    387       1.2398      2.00000
    388       1.2470      2.00000
    389       1.2528      2.00000
    390       1.2675      2.00000
    391       1.2928      2.00000
    392       1.3006      2.00000
    393       1.3116      2.00000
    394       1.3164      2.00000
    395       1.3350      2.00000
    396       1.3574      2.00000
    397       1.3621      2.00000
    398       1.3927      2.00000
    399       1.3993      2.00000
    400       1.4171      2.00000
    401       1.4370      2.00000
    402       1.4412      2.00000
    403       1.4644      2.00000
    404       1.4714      2.00000
    405       1.4756      2.00000
    406       1.4887      2.00000
    407       1.5079      2.00000
    408       1.5127      2.00000
    409       1.5199      2.00000
    410       1.5364      2.00000
    411       1.5570      2.00000
    412       1.5690      2.00000
    413       1.5875      2.00000
    414       1.6010      2.00000
    415       1.6157      2.00000
    416       1.6229      2.00000
    417       1.6479      2.00000
    418       1.6556      2.00000
    419       1.6892      2.00000
    420       1.7095      2.00000
    421       1.7194      2.00000
    422       1.7347      2.00000
    423       1.7623      2.00000
    424       1.7763      2.00000
    425       1.7878      2.00000
    426       1.8069      2.00000
    427       1.8334      2.00000
    428       1.8808      2.00000
    429       1.9283      2.00000
    430       1.9574      2.00000
    431       1.9941      2.00000
    432       2.0383      2.00000
    433       7.1471      0.00000
    434       7.9021      0.00000
    435       7.9782      0.00000
    436       8.0657      0.00000
    437       8.1058      0.00000
    438       8.1796      0.00000
    439       8.2335      0.00000
    440       8.2949      0.00000
    441       8.3826      0.00000
    442       8.4609      0.00000
    443       8.4804      0.00000
    444       8.4916      0.00000
    445       8.5391      0.00000
    446       8.5655      0.00000
    447       8.5961      0.00000
    448       8.6014      0.00000
    449       8.6490      0.00000
    450       8.6839      0.00000
    451       8.7130      0.00000
    452       8.7308      0.00000
    453       8.7557      0.00000
    454       8.7971      0.00000
    455       8.8196      0.00000
    456       8.8280      0.00000
    457       8.8620      0.00000
    458       8.8795      0.00000
    459       8.8954      0.00000
    460       8.9109      0.00000
    461       8.9469      0.00000
    462       8.9732      0.00000
    463       9.0017      0.00000
    464       9.0126      0.00000
    465       9.0251      0.00000
    466       9.0281      0.00000
    467       9.0893      0.00000
    468       9.0943      0.00000
    469       9.1182      0.00000
    470       9.1310      0.00000
    471       9.1483      0.00000
    472       9.1667      0.00000
    473       9.1741      0.00000
    474       9.1972      0.00000
    475       9.2050      0.00000
    476       9.2194      0.00000
    477       9.2283      0.00000
    478       9.2556      0.00000
    479       9.2656      0.00000
    480       9.2759      0.00000
    481       9.2926      0.00000
    482       9.3130      0.00000
    483       9.3190      0.00000
    484       9.3375      0.00000
    485       9.3567      0.00000
    486       9.3656      0.00000
    487       9.3808      0.00000
    488       9.3926      0.00000
    489       9.4008      0.00000
    490       9.4108      0.00000
    491       9.4192      0.00000
    492       9.4449      0.00000
    493       9.4563      0.00000
    494       9.4657      0.00000
    495       9.4812      0.00000
    496       9.5151      0.00000
    497       9.5235      0.00000
    498       9.5381      0.00000
    499       9.5446      0.00000
    500       9.5616      0.00000
    501       9.5735      0.00000
    502       9.5883      0.00000
    503       9.6030      0.00000
    504       9.6086      0.00000
    505       9.6141      0.00000
    506       9.6368      0.00000
    507       9.6481      0.00000
    508       9.6683      0.00000
    509       9.6766      0.00000
    510       9.6867      0.00000
    511       9.7075      0.00000
    512       9.7164      0.00000
    513       9.7273      0.00000
    514       9.7410      0.00000
    515       9.7634      0.00000
    516       9.7689      0.00000
    517       9.7937      0.00000
    518       9.8188      0.00000
    519       9.8251      0.00000
    520       9.8296      0.00000
    521       9.8477      0.00000
    522       9.8846      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2760      2.00000
      2     -36.2511      2.00000
      3     -36.2224      2.00000
      4     -36.1920      2.00000
      5     -36.1415      2.00000
      6     -36.1202      2.00000
      7     -36.1002      2.00000
      8     -36.0499      2.00000
      9     -35.9908      2.00000
     10     -35.9192      2.00000
     11     -35.8340      2.00000
     12     -35.8333      2.00000
     13     -35.8280      2.00000
     14     -35.8134      2.00000
     15     -35.7669      2.00000
     16     -35.7429      2.00000
     17     -35.7050      2.00000
     18     -35.6958      2.00000
     19     -35.6870      2.00000
     20     -35.6840      2.00000
     21     -35.6449      2.00000
     22     -35.5749      2.00000
     23     -35.5696      2.00000
     24     -35.5591      2.00000
     25     -35.5080      2.00000
     26     -35.5023      2.00000
     27     -35.4950      2.00000
     28     -35.4506      2.00000
     29     -35.4457      2.00000
     30     -35.4382      2.00000
     31     -19.3202      2.00000
     32     -18.6548      2.00000
     33     -18.5445      2.00000
     34     -18.4499      2.00000
     35     -18.3780      2.00000
     36     -18.3474      2.00000
     37     -18.3323      2.00000
     38     -18.2495      2.00000
     39     -18.2250      2.00000
     40     -18.1917      2.00000
     41     -18.1339      2.00000
     42     -18.0910      2.00000
     43     -18.0552      2.00000
     44     -18.0332      2.00000
     45     -18.0077      2.00000
     46     -18.0001      2.00000
     47     -17.9761      2.00000
     48     -17.9222      2.00000
     49     -17.8536      2.00000
     50     -17.6236      2.00000
     51     -17.6025      2.00000
     52     -17.5384      2.00000
     53     -17.4693      2.00000
     54     -17.4610      2.00000
     55     -17.4401      2.00000
     56     -17.4258      2.00000
     57     -17.3883      2.00000
     58     -17.3692      2.00000
     59     -17.3384      2.00000
     60     -17.3188      2.00000
     61     -17.3053      2.00000
     62     -17.3026      2.00000
     63     -17.2778      2.00000
     64     -17.2571      2.00000
     65     -17.2403      2.00000
     66     -17.2207      2.00000
     67     -17.2082      2.00000
     68     -17.1930      2.00000
     69     -17.1925      2.00000
     70     -17.1838      2.00000
     71     -17.1608      2.00000
     72     -17.1350      2.00000
     73     -17.1160      2.00000
     74     -17.1118      2.00000
     75     -17.1034      2.00000
     76     -17.0943      2.00000
     77     -17.0802      2.00000
     78     -17.0673      2.00000
     79     -17.0628      2.00000
     80     -17.0544      2.00000
     81     -17.0423      2.00000
     82     -17.0231      2.00000
     83     -17.0147      2.00000
     84     -17.0098      2.00000
     85     -16.9933      2.00000
     86     -16.9878      2.00000
     87     -16.9775      2.00000
     88     -16.9708      2.00000
     89     -16.9550      2.00000
     90     -16.9539      2.00000
     91     -16.9327      2.00000
     92     -16.9283      2.00000
     93     -16.9064      2.00000
     94     -16.8920      2.00000
     95     -16.8829      2.00000
     96     -16.8770      2.00000
     97     -16.8678      2.00000
     98     -16.8586      2.00000
     99     -16.8489      2.00000
    100     -16.8379      2.00000
    101     -16.8294      2.00000
    102     -16.8149      2.00000
    103     -16.8079      2.00000
    104     -16.8018      2.00000
    105     -16.7965      2.00000
    106     -16.7841      2.00000
    107     -16.7769      2.00000
    108     -16.7671      2.00000
    109     -16.7587      2.00000
    110     -16.7519      2.00000
    111     -16.7427      2.00000
    112     -16.7370      2.00000
    113     -16.7159      2.00000
    114     -16.7092      2.00000
    115     -16.7056      2.00000
    116     -16.7011      2.00000
    117     -16.6907      2.00000
    118     -16.6737      2.00000
    119     -16.6611      2.00000
    120     -16.6371      2.00000
    121     -16.6282      2.00000
    122     -16.6227      2.00000
    123     -16.6072      2.00000
    124     -16.5938      2.00000
    125     -16.5870      2.00000
    126     -16.5838      2.00000
    127     -16.5783      2.00000
    128     -16.5625      2.00000
    129     -16.5521      2.00000
    130     -16.5470      2.00000
    131     -16.5337      2.00000
    132     -16.5024      2.00000
    133     -16.4792      2.00000
    134     -16.4588      2.00000
    135     -16.4396      2.00000
    136     -16.4087      2.00000
    137     -16.3970      2.00000
    138     -16.3761      2.00000
    139     -16.3471      2.00000
    140     -15.7200      2.00000
    141     -15.6829      2.00000
    142     -15.6224      2.00000
    143     -15.6162      2.00000
    144     -15.5343      2.00000
    145     -15.5010      2.00000
    146     -15.4911      2.00000
    147     -15.4493      2.00000
    148     -15.4287      2.00000
    149     -15.4044      2.00000
    150     -15.3830      2.00000
    151     -15.3665      2.00000
    152     -15.3570      2.00000
    153     -15.3426      2.00000
    154     -15.3333      2.00000
    155     -15.3161      2.00000
    156     -15.2950      2.00000
    157     -15.2819      2.00000
    158     -15.2537      2.00000
    159     -15.2461      2.00000
    160     -15.2159      2.00000
    161     -15.2056      2.00000
    162     -15.1946      2.00000
    163     -15.1889      2.00000
    164     -15.1863      2.00000
    165     -15.1751      2.00000
    166     -15.1575      2.00000
    167     -15.1486      2.00000
    168     -15.1396      2.00000
    169     -15.1150      2.00000
    170     -15.1034      2.00000
    171     -15.0919      2.00000
    172     -15.0751      2.00000
    173     -15.0566      2.00000
    174     -15.0486      2.00000
    175     -15.0381      2.00000
    176     -15.0098      2.00000
    177     -14.9999      2.00000
    178     -14.9881      2.00000
    179     -14.9749      2.00000
    180     -14.9553      2.00000
    181     -14.9378      2.00000
    182     -14.9235      2.00000
    183     -14.9128      2.00000
    184     -14.8980      2.00000
    185     -14.8953      2.00000
    186     -14.8694      2.00000
    187     -14.8572      2.00000
    188     -14.8444      2.00000
    189     -14.8345      2.00000
    190     -14.7943      2.00000
    191     -14.7743      2.00000
    192     -14.7663      2.00000
    193     -14.7404      2.00000
    194     -14.7129      2.00000
    195     -14.6594      2.00000
    196     -14.5885      2.00000
    197     -14.5195      2.00000
    198     -14.4602      2.00000
    199      -7.2013      2.00000
    200      -5.3893      2.00000
    201      -5.2858      2.00000
    202      -5.2515      2.00000
    203      -5.1120      2.00000
    204      -5.0556      2.00000
    205      -5.0151      2.00000
    206      -4.9737      2.00000
    207      -4.9462      2.00000
    208      -4.9333      2.00000
    209      -4.8893      2.00000
    210      -4.8025      2.00000
    211      -4.7951      2.00000
    212      -4.7511      2.00000
    213      -4.7002      2.00000
    214      -4.6787      2.00000
    215      -4.6635      2.00000
    216      -4.6107      2.00000
    217      -4.5407      2.00000
    218      -3.6911      2.00000
    219      -3.4946      2.00000
    220      -3.3780      2.00000
    221      -3.2660      2.00000
    222      -3.2366      2.00000
    223      -3.1359      2.00000
    224      -3.1214      2.00000
    225      -3.0968      2.00000
    226      -3.0589      2.00000
    227      -3.0508      2.00000
    228      -3.0109      2.00000
    229      -2.9905      2.00000
    230      -2.9698      2.00000
    231      -2.9680      2.00000
    232      -2.9605      2.00000
    233      -2.9106      2.00000
    234      -2.8915      2.00000
    235      -2.8769      2.00000
    236      -2.8050      2.00000
    237      -2.7913      2.00000
    238      -2.7833      2.00000
    239      -2.7464      2.00000
    240      -2.7442      2.00000
    241      -2.7294      2.00000
    242      -2.7179      2.00000
    243      -2.7136      2.00000
    244      -2.6999      2.00000
    245      -2.6922      2.00000
    246      -2.6793      2.00000
    247      -2.6598      2.00000
    248      -2.6441      2.00000
    249      -2.6195      2.00000
    250      -2.6104      2.00000
    251      -2.5934      2.00000
    252      -2.5603      2.00000
    253      -2.5510      2.00000
    254      -2.5401      2.00000
    255      -2.5178      2.00000
    256      -2.4960      2.00000
    257      -2.4809      2.00000
    258      -2.4599      2.00000
    259      -2.4434      2.00000
    260      -2.3971      2.00000
    261      -2.3888      2.00000
    262      -2.3776      2.00000
    263      -2.3407      2.00000
    264      -2.3312      2.00000
    265      -2.2940      2.00000
    266      -2.2708      2.00000
    267      -2.2277      2.00000
    268      -2.2186      2.00000
    269      -2.1908      2.00000
    270      -2.1808      2.00000
    271      -2.1481      2.00000
    272      -2.1289      2.00000
    273      -2.1096      2.00000
    274      -2.0937      2.00000
    275      -2.0587      2.00000
    276      -1.9752      2.00000
    277      -1.8010      2.00000
    278      -1.6551      2.00000
    279      -1.1982      2.00000
    280      -1.1485      2.00000
    281      -1.0790      2.00000
    282      -1.0568      2.00000
    283      -0.9870      2.00000
    284      -0.9450      2.00000
    285      -0.9365      2.00000
    286      -0.8896      2.00000
    287      -0.8493      2.00000
    288      -0.8185      2.00000
    289      -0.7981      2.00000
    290      -0.7750      2.00000
    291      -0.7446      2.00000
    292      -0.7305      2.00000
    293      -0.7180      2.00000
    294      -0.7045      2.00000
    295      -0.6817      2.00000
    296      -0.6614      2.00000
    297      -0.6460      2.00000
    298      -0.6389      2.00000
    299      -0.6243      2.00000
    300      -0.6129      2.00000
    301      -0.5850      2.00000
    302      -0.5602      2.00000
    303      -0.5363      2.00000
    304      -0.5354      2.00000
    305      -0.5323      2.00000
    306      -0.4853      2.00000
    307      -0.4737      2.00000
    308      -0.4596      2.00000
    309      -0.4448      2.00000
    310      -0.4299      2.00000
    311      -0.3973      2.00000
    312      -0.3895      2.00000
    313      -0.3667      2.00000
    314      -0.3535      2.00000
    315      -0.3395      2.00000
    316      -0.3192      2.00000
    317      -0.3128      2.00000
    318      -0.2990      2.00000
    319      -0.2868      2.00000
    320      -0.2683      2.00000
    321      -0.2638      2.00000
    322      -0.2325      2.00000
    323      -0.2301      2.00000
    324      -0.2220      2.00000
    325      -0.2085      2.00000
    326      -0.2011      2.00000
    327      -0.1702      2.00000
    328      -0.1554      2.00000
    329      -0.1394      2.00000
    330      -0.1291      2.00000
    331      -0.1131      2.00000
    332      -0.0972      2.00000
    333      -0.0675      2.00000
    334      -0.0562      2.00000
    335      -0.0253      2.00000
    336      -0.0105      2.00000
    337      -0.0028      2.00000
    338       0.0124      2.00000
    339       0.0347      2.00000
    340       0.0532      2.00000
    341       0.0630      2.00000
    342       0.0776      2.00000
    343       0.0955      2.00000
    344       0.1362      2.00000
    345       0.1683      2.00000
    346       0.1724      2.00000
    347       0.1889      2.00000
    348       0.2149      2.00000
    349       0.2282      2.00000
    350       0.2525      2.00000
    351       0.2536      2.00000
    352       0.2837      2.00000
    353       0.3051      2.00000
    354       0.3308      2.00000
    355       0.3404      2.00000
    356       0.3819      2.00000
    357       0.4068      2.00000
    358       0.4235      2.00000
    359       0.4506      2.00000
    360       0.4775      2.00000
    361       0.4858      2.00000
    362       0.5170      2.00000
    363       0.5508      2.00000
    364       0.5685      2.00000
    365       0.6392      2.00000
    366       0.6764      2.00000
    367       0.6940      2.00000
    368       0.7201      2.00000
    369       0.7382      2.00000
    370       0.7988      2.00000
    371       0.8870      2.00000
    372       0.9204      2.00000
    373       0.9557      2.00000
    374       0.9849      2.00000
    375       1.0188      2.00000
    376       1.0514      2.00000
    377       1.0656      2.00000
    378       1.0832      2.00000
    379       1.0954      2.00000
    380       1.1128      2.00000
    381       1.1178      2.00000
    382       1.1501      2.00000
    383       1.1705      2.00000
    384       1.2015      2.00000
    385       1.2047      2.00000
    386       1.2147      2.00000
    387       1.2311      2.00000
    388       1.2424      2.00000
    389       1.2582      2.00000
    390       1.2680      2.00000
    391       1.2800      2.00000
    392       1.2977      2.00000
    393       1.3160      2.00000
    394       1.3307      2.00000
    395       1.3480      2.00000
    396       1.3530      2.00000
    397       1.3736      2.00000
    398       1.3853      2.00000
    399       1.4052      2.00000
    400       1.4179      2.00000
    401       1.4378      2.00000
    402       1.4454      2.00000
    403       1.4457      2.00000
    404       1.4640      2.00000
    405       1.4801      2.00000
    406       1.4942      2.00000
    407       1.4988      2.00000
    408       1.5070      2.00000
    409       1.5161      2.00000
    410       1.5260      2.00000
    411       1.5568      2.00000
    412       1.5750      2.00000
    413       1.5938      2.00000
    414       1.6048      2.00000
    415       1.6141      2.00000
    416       1.6228      2.00000
    417       1.6392      2.00000
    418       1.6695      2.00000
    419       1.6868      2.00000
    420       1.7123      2.00000
    421       1.7249      2.00000
    422       1.7336      2.00000
    423       1.7544      2.00000
    424       1.7795      2.00000
    425       1.7961      2.00000
    426       1.8080      2.00000
    427       1.8309      2.00000
    428       1.8801      2.00000
    429       1.9280      2.00000
    430       1.9579      2.00000
    431       1.9941      2.00000
    432       2.0371      2.00000
    433       7.1503      0.00000
    434       7.8546      0.00000
    435       7.9773      0.00000
    436       8.0734      0.00000
    437       8.1079      0.00000
    438       8.1719      0.00000
    439       8.2562      0.00000
    440       8.2938      0.00000
    441       8.3921      0.00000
    442       8.4518      0.00000
    443       8.4727      0.00000
    444       8.4863      0.00000
    445       8.5284      0.00000
    446       8.5762      0.00000
    447       8.6168      0.00000
    448       8.6236      0.00000
    449       8.6592      0.00000
    450       8.6873      0.00000
    451       8.7274      0.00000
    452       8.7515      0.00000
    453       8.7687      0.00000
    454       8.7852      0.00000
    455       8.8133      0.00000
    456       8.8327      0.00000
    457       8.8703      0.00000
    458       8.8861      0.00000
    459       8.9100      0.00000
    460       8.9271      0.00000
    461       8.9397      0.00000
    462       8.9544      0.00000
    463       8.9941      0.00000
    464       9.0085      0.00000
    465       9.0276      0.00000
    466       9.0298      0.00000
    467       9.0615      0.00000
    468       9.0978      0.00000
    469       9.1086      0.00000
    470       9.1352      0.00000
    471       9.1481      0.00000
    472       9.1580      0.00000
    473       9.1674      0.00000
    474       9.1888      0.00000
    475       9.1968      0.00000
    476       9.2140      0.00000
    477       9.2228      0.00000
    478       9.2365      0.00000
    479       9.2669      0.00000
    480       9.2787      0.00000
    481       9.2937      0.00000
    482       9.3031      0.00000
    483       9.3203      0.00000
    484       9.3435      0.00000
    485       9.3522      0.00000
    486       9.3581      0.00000
    487       9.3702      0.00000
    488       9.3813      0.00000
    489       9.4068      0.00000
    490       9.4216      0.00000
    491       9.4304      0.00000
    492       9.4451      0.00000
    493       9.4577      0.00000
    494       9.4807      0.00000
    495       9.5001      0.00000
    496       9.5170      0.00000
    497       9.5229      0.00000
    498       9.5365      0.00000
    499       9.5442      0.00000
    500       9.5564      0.00000
    501       9.5740      0.00000
    502       9.5841      0.00000
    503       9.5985      0.00000
    504       9.6044      0.00000
    505       9.6186      0.00000
    506       9.6312      0.00000
    507       9.6505      0.00000
    508       9.6668      0.00000
    509       9.6685      0.00000
    510       9.6851      0.00000
    511       9.6941      0.00000
    512       9.7176      0.00000
    513       9.7320      0.00000
    514       9.7384      0.00000
    515       9.7451      0.00000
    516       9.7703      0.00000
    517       9.8145      0.00000
    518       9.8159      0.00000
    519       9.8297      0.00000
    520       9.8426      0.00000
    521       9.8609      0.00000
    522       9.8723      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2760      2.00000
      2     -36.2511      2.00000
      3     -36.2224      2.00000
      4     -36.1920      2.00000
      5     -36.1415      2.00000
      6     -36.1202      2.00000
      7     -36.1002      2.00000
      8     -36.0499      2.00000
      9     -35.9908      2.00000
     10     -35.9192      2.00000
     11     -35.8340      2.00000
     12     -35.8333      2.00000
     13     -35.8280      2.00000
     14     -35.8134      2.00000
     15     -35.7669      2.00000
     16     -35.7429      2.00000
     17     -35.7050      2.00000
     18     -35.6958      2.00000
     19     -35.6870      2.00000
     20     -35.6840      2.00000
     21     -35.6449      2.00000
     22     -35.5749      2.00000
     23     -35.5696      2.00000
     24     -35.5591      2.00000
     25     -35.5080      2.00000
     26     -35.5023      2.00000
     27     -35.4950      2.00000
     28     -35.4506      2.00000
     29     -35.4457      2.00000
     30     -35.4381      2.00000
     31     -19.3189      2.00000
     32     -18.6482      2.00000
     33     -18.5504      2.00000
     34     -18.4525      2.00000
     35     -18.3986      2.00000
     36     -18.3385      2.00000
     37     -18.3051      2.00000
     38     -18.2672      2.00000
     39     -18.2179      2.00000
     40     -18.2003      2.00000
     41     -18.1384      2.00000
     42     -18.0898      2.00000
     43     -18.0422      2.00000
     44     -18.0354      2.00000
     45     -18.0129      2.00000
     46     -18.0085      2.00000
     47     -17.9786      2.00000
     48     -17.9175      2.00000
     49     -17.8540      2.00000
     50     -17.6390      2.00000
     51     -17.5920      2.00000
     52     -17.4903      2.00000
     53     -17.4717      2.00000
     54     -17.4611      2.00000
     55     -17.4506      2.00000
     56     -17.4340      2.00000
     57     -17.3858      2.00000
     58     -17.3727      2.00000
     59     -17.3410      2.00000
     60     -17.3343      2.00000
     61     -17.3173      2.00000
     62     -17.2910      2.00000
     63     -17.2770      2.00000
     64     -17.2497      2.00000
     65     -17.2348      2.00000
     66     -17.2246      2.00000
     67     -17.2122      2.00000
     68     -17.1905      2.00000
     69     -17.1882      2.00000
     70     -17.1663      2.00000
     71     -17.1641      2.00000
     72     -17.1559      2.00000
     73     -17.1390      2.00000
     74     -17.1220      2.00000
     75     -17.1018      2.00000
     76     -17.0856      2.00000
     77     -17.0780      2.00000
     78     -17.0672      2.00000
     79     -17.0609      2.00000
     80     -17.0426      2.00000
     81     -17.0348      2.00000
     82     -17.0249      2.00000
     83     -17.0202      2.00000
     84     -16.9968      2.00000
     85     -16.9843      2.00000
     86     -16.9819      2.00000
     87     -16.9769      2.00000
     88     -16.9657      2.00000
     89     -16.9547      2.00000
     90     -16.9439      2.00000
     91     -16.9371      2.00000
     92     -16.9245      2.00000
     93     -16.9194      2.00000
     94     -16.9175      2.00000
     95     -16.8836      2.00000
     96     -16.8810      2.00000
     97     -16.8688      2.00000
     98     -16.8587      2.00000
     99     -16.8482      2.00000
    100     -16.8396      2.00000
    101     -16.8332      2.00000
    102     -16.8229      2.00000
    103     -16.8059      2.00000
    104     -16.7991      2.00000
    105     -16.7870      2.00000
    106     -16.7817      2.00000
    107     -16.7726      2.00000
    108     -16.7693      2.00000
    109     -16.7563      2.00000
    110     -16.7496      2.00000
    111     -16.7401      2.00000
    112     -16.7345      2.00000
    113     -16.7197      2.00000
    114     -16.7095      2.00000
    115     -16.7060      2.00000
    116     -16.6998      2.00000
    117     -16.6855      2.00000
    118     -16.6729      2.00000
    119     -16.6661      2.00000
    120     -16.6399      2.00000
    121     -16.6284      2.00000
    122     -16.6237      2.00000
    123     -16.6070      2.00000
    124     -16.5981      2.00000
    125     -16.5898      2.00000
    126     -16.5834      2.00000
    127     -16.5771      2.00000
    128     -16.5634      2.00000
    129     -16.5507      2.00000
    130     -16.5478      2.00000
    131     -16.5343      2.00000
    132     -16.5032      2.00000
    133     -16.4785      2.00000
    134     -16.4552      2.00000
    135     -16.4384      2.00000
    136     -16.4091      2.00000
    137     -16.3987      2.00000
    138     -16.3741      2.00000
    139     -16.3486      2.00000
    140     -15.7367      2.00000
    141     -15.6716      2.00000
    142     -15.6372      2.00000
    143     -15.5871      2.00000
    144     -15.5365      2.00000
    145     -15.4908      2.00000
    146     -15.4846      2.00000
    147     -15.4537      2.00000
    148     -15.4473      2.00000
    149     -15.4026      2.00000
    150     -15.3907      2.00000
    151     -15.3720      2.00000
    152     -15.3421      2.00000
    153     -15.3330      2.00000
    154     -15.3207      2.00000
    155     -15.3148      2.00000
    156     -15.3086      2.00000
    157     -15.2836      2.00000
    158     -15.2517      2.00000
    159     -15.2423      2.00000
    160     -15.2205      2.00000
    161     -15.2133      2.00000
    162     -15.2003      2.00000
    163     -15.1926      2.00000
    164     -15.1777      2.00000
    165     -15.1752      2.00000
    166     -15.1617      2.00000
    167     -15.1509      2.00000
    168     -15.1348      2.00000
    169     -15.1099      2.00000
    170     -15.0982      2.00000
    171     -15.0908      2.00000
    172     -15.0799      2.00000
    173     -15.0532      2.00000
    174     -15.0507      2.00000
    175     -15.0452      2.00000
    176     -15.0094      2.00000
    177     -15.0027      2.00000
    178     -14.9903      2.00000
    179     -14.9742      2.00000
    180     -14.9553      2.00000
    181     -14.9369      2.00000
    182     -14.9226      2.00000
    183     -14.9110      2.00000
    184     -14.8941      2.00000
    185     -14.8913      2.00000
    186     -14.8743      2.00000
    187     -14.8565      2.00000
    188     -14.8449      2.00000
    189     -14.8309      2.00000
    190     -14.7989      2.00000
    191     -14.7754      2.00000
    192     -14.7643      2.00000
    193     -14.7412      2.00000
    194     -14.7135      2.00000
    195     -14.6645      2.00000
    196     -14.5890      2.00000
    197     -14.5194      2.00000
    198     -14.4605      2.00000
    199      -7.2013      2.00000
    200      -5.3999      2.00000
    201      -5.3074      2.00000
    202      -5.2073      2.00000
    203      -5.1105      2.00000
    204      -5.0591      2.00000
    205      -4.9997      2.00000
    206      -4.9845      2.00000
    207      -4.9573      2.00000
    208      -4.9296      2.00000
    209      -4.8877      2.00000
    210      -4.8029      2.00000
    211      -4.7899      2.00000
    212      -4.7583      2.00000
    213      -4.7043      2.00000
    214      -4.6805      2.00000
    215      -4.6605      2.00000
    216      -4.6062      2.00000
    217      -4.5408      2.00000
    218      -3.6714      2.00000
    219      -3.4982      2.00000
    220      -3.3729      2.00000
    221      -3.2552      2.00000
    222      -3.2257      2.00000
    223      -3.1331      2.00000
    224      -3.1214      2.00000
    225      -3.0821      2.00000
    226      -3.0628      2.00000
    227      -3.0408      2.00000
    228      -3.0095      2.00000
    229      -2.9820      2.00000
    230      -2.9674      2.00000
    231      -2.9638      2.00000
    232      -2.9430      2.00000
    233      -2.9318      2.00000
    234      -2.8919      2.00000
    235      -2.8666      2.00000
    236      -2.8459      2.00000
    237      -2.8003      2.00000
    238      -2.7869      2.00000
    239      -2.7626      2.00000
    240      -2.7456      2.00000
    241      -2.7346      2.00000
    242      -2.7304      2.00000
    243      -2.7182      2.00000
    244      -2.7156      2.00000
    245      -2.6818      2.00000
    246      -2.6679      2.00000
    247      -2.6552      2.00000
    248      -2.6307      2.00000
    249      -2.6256      2.00000
    250      -2.6046      2.00000
    251      -2.5929      2.00000
    252      -2.5654      2.00000
    253      -2.5501      2.00000
    254      -2.5477      2.00000
    255      -2.5173      2.00000
    256      -2.5003      2.00000
    257      -2.4791      2.00000
    258      -2.4430      2.00000
    259      -2.4293      2.00000
    260      -2.4039      2.00000
    261      -2.3923      2.00000
    262      -2.3847      2.00000
    263      -2.3485      2.00000
    264      -2.3313      2.00000
    265      -2.2919      2.00000
    266      -2.2706      2.00000
    267      -2.2503      2.00000
    268      -2.2283      2.00000
    269      -2.2088      2.00000
    270      -2.1760      2.00000
    271      -2.1586      2.00000
    272      -2.1432      2.00000
    273      -2.1167      2.00000
    274      -2.0907      2.00000
    275      -2.0451      2.00000
    276      -1.9779      2.00000
    277      -1.8215      2.00000
    278      -1.6565      2.00000
    279      -1.2144      2.00000
    280      -1.1284      2.00000
    281      -1.0480      2.00000
    282      -1.0473      2.00000
    283      -0.9943      2.00000
    284      -0.9636      2.00000
    285      -0.9407      2.00000
    286      -0.8700      2.00000
    287      -0.8468      2.00000
    288      -0.8085      2.00000
    289      -0.7918      2.00000
    290      -0.7769      2.00000
    291      -0.7609      2.00000
    292      -0.7309      2.00000
    293      -0.7138      2.00000
    294      -0.7027      2.00000
    295      -0.6978      2.00000
    296      -0.6773      2.00000
    297      -0.6608      2.00000
    298      -0.6258      2.00000
    299      -0.6208      2.00000
    300      -0.6173      2.00000
    301      -0.6035      2.00000
    302      -0.5628      2.00000
    303      -0.5466      2.00000
    304      -0.5335      2.00000
    305      -0.5174      2.00000
    306      -0.4904      2.00000
    307      -0.4601      2.00000
    308      -0.4477      2.00000
    309      -0.4356      2.00000
    310      -0.4260      2.00000
    311      -0.3861      2.00000
    312      -0.3751      2.00000
    313      -0.3633      2.00000
    314      -0.3473      2.00000
    315      -0.3416      2.00000
    316      -0.3125      2.00000
    317      -0.3057      2.00000
    318      -0.3001      2.00000
    319      -0.2866      2.00000
    320      -0.2785      2.00000
    321      -0.2674      2.00000
    322      -0.2349      2.00000
    323      -0.2261      2.00000
    324      -0.2124      2.00000
    325      -0.2063      2.00000
    326      -0.1925      2.00000
    327      -0.1769      2.00000
    328      -0.1569      2.00000
    329      -0.1378      2.00000
    330      -0.1304      2.00000
    331      -0.1143      2.00000
    332      -0.1085      2.00000
    333      -0.0876      2.00000
    334      -0.0625      2.00000
    335      -0.0355      2.00000
    336      -0.0059      2.00000
    337       0.0041      2.00000
    338       0.0169      2.00000
    339       0.0512      2.00000
    340       0.0589      2.00000
    341       0.0678      2.00000
    342       0.0870      2.00000
    343       0.1015      2.00000
    344       0.1288      2.00000
    345       0.1542      2.00000
    346       0.1822      2.00000
    347       0.2087      2.00000
    348       0.2171      2.00000
    349       0.2181      2.00000
    350       0.2469      2.00000
    351       0.2576      2.00000
    352       0.2833      2.00000
    353       0.3020      2.00000
    354       0.3361      2.00000
    355       0.3438      2.00000
    356       0.3816      2.00000
    357       0.4101      2.00000
    358       0.4150      2.00000
    359       0.4474      2.00000
    360       0.4760      2.00000
    361       0.4941      2.00000
    362       0.5251      2.00000
    363       0.5467      2.00000
    364       0.5640      2.00000
    365       0.6406      2.00000
    366       0.6745      2.00000
    367       0.6972      2.00000
    368       0.7155      2.00000
    369       0.7200      2.00000
    370       0.8687      2.00000
    371       0.8844      2.00000
    372       0.9142      2.00000
    373       0.9538      2.00000
    374       0.9970      2.00000
    375       1.0181      2.00000
    376       1.0243      2.00000
    377       1.0658      2.00000
    378       1.0714      2.00000
    379       1.0813      2.00000
    380       1.1193      2.00000
    381       1.1297      2.00000
    382       1.1537      2.00000
    383       1.1695      2.00000
    384       1.1916      2.00000
    385       1.2086      2.00000
    386       1.2149      2.00000
    387       1.2270      2.00000
    388       1.2404      2.00000
    389       1.2570      2.00000
    390       1.2706      2.00000
    391       1.2811      2.00000
    392       1.2990      2.00000
    393       1.3134      2.00000
    394       1.3284      2.00000
    395       1.3516      2.00000
    396       1.3649      2.00000
    397       1.3753      2.00000
    398       1.3937      2.00000
    399       1.4039      2.00000
    400       1.4099      2.00000
    401       1.4155      2.00000
    402       1.4336      2.00000
    403       1.4402      2.00000
    404       1.4573      2.00000
    405       1.4774      2.00000
    406       1.4832      2.00000
    407       1.4937      2.00000
    408       1.5104      2.00000
    409       1.5253      2.00000
    410       1.5524      2.00000
    411       1.5560      2.00000
    412       1.5689      2.00000
    413       1.5969      2.00000
    414       1.6023      2.00000
    415       1.6129      2.00000
    416       1.6167      2.00000
    417       1.6550      2.00000
    418       1.6569      2.00000
    419       1.6893      2.00000
    420       1.7108      2.00000
    421       1.7199      2.00000
    422       1.7320      2.00000
    423       1.7605      2.00000
    424       1.7764      2.00000
    425       1.7976      2.00000
    426       1.8063      2.00000
    427       1.8328      2.00000
    428       1.8802      2.00000
    429       1.9290      2.00000
    430       1.9605      2.00000
    431       1.9929      2.00000
    432       2.0365      2.00000
    433       7.0993      0.00000
    434       7.9058      0.00000
    435       7.9632      0.00000
    436       8.0571      0.00000
    437       8.1001      0.00000
    438       8.1541      0.00000
    439       8.2729      0.00000
    440       8.3248      0.00000
    441       8.3960      0.00000
    442       8.4740      0.00000
    443       8.4935      0.00000
    444       8.5096      0.00000
    445       8.5476      0.00000
    446       8.5652      0.00000
    447       8.5898      0.00000
    448       8.6191      0.00000
    449       8.6461      0.00000
    450       8.6674      0.00000
    451       8.6800      0.00000
    452       8.7298      0.00000
    453       8.7497      0.00000
    454       8.7985      0.00000
    455       8.8248      0.00000
    456       8.8337      0.00000
    457       8.8614      0.00000
    458       8.8778      0.00000
    459       8.9022      0.00000
    460       8.9324      0.00000
    461       8.9564      0.00000
    462       8.9779      0.00000
    463       9.0015      0.00000
    464       9.0056      0.00000
    465       9.0200      0.00000
    466       9.0455      0.00000
    467       9.0646      0.00000
    468       9.1014      0.00000
    469       9.1088      0.00000
    470       9.1182      0.00000
    471       9.1422      0.00000
    472       9.1616      0.00000
    473       9.1729      0.00000
    474       9.1991      0.00000
    475       9.2095      0.00000
    476       9.2227      0.00000
    477       9.2276      0.00000
    478       9.2418      0.00000
    479       9.2527      0.00000
    480       9.2684      0.00000
    481       9.2844      0.00000
    482       9.2933      0.00000
    483       9.3263      0.00000
    484       9.3303      0.00000
    485       9.3498      0.00000
    486       9.3620      0.00000
    487       9.3665      0.00000
    488       9.3841      0.00000
    489       9.3980      0.00000
    490       9.4213      0.00000
    491       9.4250      0.00000
    492       9.4372      0.00000
    493       9.4709      0.00000
    494       9.4768      0.00000
    495       9.4956      0.00000
    496       9.5079      0.00000
    497       9.5248      0.00000
    498       9.5449      0.00000
    499       9.5515      0.00000
    500       9.5616      0.00000
    501       9.5792      0.00000
    502       9.5813      0.00000
    503       9.5994      0.00000
    504       9.6147      0.00000
    505       9.6188      0.00000
    506       9.6335      0.00000
    507       9.6542      0.00000
    508       9.6658      0.00000
    509       9.6866      0.00000
    510       9.7021      0.00000
    511       9.7102      0.00000
    512       9.7187      0.00000
    513       9.7251      0.00000
    514       9.7536      0.00000
    515       9.7604      0.00000
    516       9.7803      0.00000
    517       9.7963      0.00000
    518       9.8187      0.00000
    519       9.8341      0.00000
    520       9.8487      0.00000
    521       9.8573      0.00000
    522       9.8700      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.037  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.037  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16921.93009-16794.83000-15839.15286    43.62696   -13.50039   -46.63778
  Hartree  5573.39982  5626.98960  6100.89497    18.26591     2.99822   -20.50197
  E(xc)   -4053.67533 -4053.12281 -4048.82941     0.18560    -0.21510    -0.10170
  Local   -1928.19257 -2087.55449 -3465.74487   -51.52557    -0.67409    60.82082
  n-local -2183.60537 -2182.79930 -2199.56437     1.43661     0.86960    -0.46643
  augment  1164.24250  1162.76744  1165.63765    -0.87335     0.60620     0.49353
  Kinetic 15137.15786 15112.92187 15072.93530   -15.54641     9.27511     6.01067
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.69971   -51.72420   -49.92012    -4.43025    -0.64044    -0.38287
  in kB     -47.62213   -50.57970   -48.81554    -4.33222    -0.62627    -0.37439
  external pressure =      -49.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.388E+01 0.970E+02   -.113E+03 0.564E+01 -.124E+03   0.177E+02 -.953E+01 0.266E+02   0.110E-03 -.141E-04 0.110E-02
   0.101E+03 -.126E+01 0.107E+03   -.122E+03 0.868E+01 -.133E+03   0.204E+02 -.742E+01 0.264E+02   -.125E-03 -.115E-04 0.346E-03
   0.105E+03 0.252E+01 0.901E+02   -.123E+03 0.743E+01 -.116E+03   0.177E+02 -.993E+01 0.255E+02   -.395E-04 0.155E-04 -.152E-02
   -.896E+02 0.149E+01 -.969E+02   0.106E+03 -.129E+02 0.123E+03   -.162E+02 0.114E+02 -.265E+02   0.197E-04 -.138E-04 0.475E-03
   -.107E+03 -.358E+01 -.103E+03   0.126E+03 -.558E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   -.596E-03 -.668E-04 -.184E-02
   -.888E+02 -.195E+01 -.104E+03   0.105E+03 -.864E+01 0.132E+03   -.167E+02 0.106E+02 -.276E+02   0.805E-04 -.854E-04 0.137E-02
   -.500E+02 0.790E+02 0.969E+02   0.509E+02 -.989E+02 -.123E+03   -.873E+00 0.199E+02 0.266E+02   -.318E-04 0.996E-04 0.111E-02
   -.591E+02 0.826E+02 0.106E+03   0.633E+02 -.104E+03 -.133E+03   -.419E+01 0.209E+02 0.268E+02   -.481E-04 -.197E-03 0.273E-03
   -.570E+02 0.897E+02 0.860E+02   0.575E+02 -.110E+03 -.111E+03   -.561E+00 0.204E+02 0.250E+02   0.251E-03 -.121E-04 -.145E-02
   0.439E+02 -.733E+02 -.914E+02   -.423E+02 0.929E+02 0.118E+03   -.161E+01 -.195E+02 -.264E+02   0.942E-04 -.346E-06 0.481E-03
   0.658E+02 -.849E+02 -.103E+03   -.682E+02 0.106E+03 0.131E+03   0.239E+01 -.206E+02 -.274E+02   0.214E-03 -.360E-03 -.189E-02
   0.451E+02 -.756E+02 -.104E+03   -.445E+02 0.954E+02 0.132E+03   -.680E+00 -.197E+02 -.274E+02   0.103E-04 0.102E-03 0.139E-02
   -.420E+02 -.821E+02 0.975E+02   0.588E+02 0.921E+02 -.124E+03   -.168E+02 -.100E+02 0.269E+02   -.819E-04 -.781E-04 0.111E-02
   -.422E+02 -.849E+02 0.103E+03   0.597E+02 0.950E+02 -.130E+03   -.175E+02 -.102E+02 0.273E+02   0.167E-03 0.658E-03 0.382E-03
   -.461E+02 -.894E+02 0.972E+02   0.632E+02 0.993E+02 -.123E+03   -.172E+02 -.988E+01 0.259E+02   -.904E-04 0.176E-03 -.146E-02
   0.390E+02 0.734E+02 -.106E+03   -.559E+02 -.809E+02 0.134E+03   0.170E+02 0.746E+01 -.276E+02   0.157E-04 0.193E-03 0.347E-03
   0.490E+02 0.828E+02 -.963E+02   -.664E+02 -.923E+02 0.124E+03   0.174E+02 0.940E+01 -.275E+02   0.250E-03 0.742E-03 -.210E-02
   0.414E+02 0.769E+02 -.106E+03   -.587E+02 -.860E+02 0.133E+03   0.173E+02 0.902E+01 -.278E+02   -.723E-04 -.717E-04 0.130E-02
   -.914E+02 -.560E+01 0.990E+02   0.109E+03 -.339E+01 -.126E+03   -.174E+02 0.899E+01 0.272E+02   0.129E-04 0.277E-04 0.543E-03
   -.948E+02 -.480E+01 0.105E+03   0.111E+03 -.543E+01 -.134E+03   -.160E+02 0.102E+02 0.287E+02   0.144E-03 -.272E-03 -.174E-02
   -.928E+02 -.233E+01 0.983E+02   0.110E+03 -.726E+01 -.125E+03   -.171E+02 0.960E+01 0.263E+02   -.165E-03 -.225E-04 0.890E-03
   0.851E+02 -.637E+00 -.105E+03   -.101E+03 0.113E+02 0.132E+03   0.161E+02 -.107E+02 -.273E+02   -.919E-04 0.438E-04 0.600E-03
   0.881E+02 -.824E+01 -.866E+02   -.103E+03 0.196E+02 0.114E+03   0.146E+02 -.114E+02 -.272E+02   -.353E-03 -.472E-04 -.782E-03
   0.850E+02 0.409E+01 -.106E+03   -.101E+03 0.615E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   0.963E-04 0.109E-03 0.288E-03
   0.530E+02 -.790E+02 0.986E+02   -.535E+02 0.991E+02 -.126E+03   0.504E+00 -.201E+02 0.271E+02   -.251E-04 -.504E-04 0.503E-03
   0.585E+02 -.757E+02 0.104E+03   -.576E+02 0.950E+02 -.132E+03   -.898E+00 -.193E+02 0.283E+02   0.101E-04 0.261E-03 -.151E-02
   0.505E+02 -.793E+02 0.986E+02   -.505E+02 0.988E+02 -.125E+03   0.701E-01 -.196E+02 0.265E+02   0.648E-04 -.157E-03 0.903E-03
   -.437E+02 0.750E+02 -.104E+03   0.423E+02 -.944E+02 0.132E+03   0.139E+01 0.193E+02 -.273E+02   -.291E-05 -.117E-03 0.577E-03
   -.428E+02 0.809E+02 -.815E+02   0.397E+02 -.999E+02 0.108E+03   0.307E+01 0.190E+02 -.261E+02   0.373E-03 -.199E-03 -.771E-03
   -.465E+02 0.752E+02 -.105E+03   0.456E+02 -.949E+02 0.134E+03   0.918E+00 0.197E+02 -.283E+02   -.480E-06 0.694E-04 0.219E-03
   0.410E+02 0.846E+02 0.989E+02   -.577E+02 -.966E+02 -.126E+03   0.166E+02 0.120E+02 0.268E+02   0.101E-03 0.880E-04 0.495E-03
   0.479E+02 0.789E+02 0.104E+03   -.649E+02 -.899E+02 -.130E+03   0.170E+02 0.108E+02 0.261E+02   0.939E-04 0.142E-02 -.144E-02
   0.451E+02 0.821E+02 0.952E+02   -.623E+02 -.922E+02 -.121E+03   0.171E+02 0.101E+02 0.261E+02   0.172E-03 0.198E-03 0.842E-03
   -.441E+02 -.754E+02 -.104E+03   0.618E+02 0.844E+02 0.131E+03   -.176E+02 -.901E+01 -.270E+02   0.107E-03 0.730E-04 0.607E-03
   -.506E+02 -.645E+02 -.930E+02   0.680E+02 0.727E+02 0.119E+03   -.173E+02 -.826E+01 -.255E+02   0.396E-04 0.882E-03 -.585E-03
   -.423E+02 -.798E+02 -.104E+03   0.599E+02 0.894E+02 0.132E+03   -.176E+02 -.965E+01 -.280E+02   -.116E-03 -.273E-03 0.344E-03
   -.654E+02 -.238E+02 -.465E+01   0.912E+02 0.428E+02 0.495E+01   -.257E+02 -.191E+02 -.296E+00   0.414E-04 0.541E-04 0.717E-03
   -.728E+02 -.243E+02 0.203E+01   0.986E+02 0.439E+02 -.113E+01   -.258E+02 -.197E+02 -.880E+00   -.422E-05 -.710E-04 -.229E-03
   -.642E+02 -.239E+02 -.446E+01   0.901E+02 0.427E+02 0.503E+01   -.259E+02 -.189E+02 -.568E+00   0.597E-04 -.477E-04 -.726E-03
   0.637E+02 0.249E+02 0.119E+01   -.896E+02 -.438E+02 -.145E+01   0.259E+02 0.189E+02 0.254E+00   0.628E-04 0.193E-04 0.417E-03
   0.727E+02 0.242E+02 0.746E+01   -.972E+02 -.449E+02 -.820E+01   0.245E+02 0.208E+02 0.745E+00   -.332E-03 0.359E-04 -.164E-02
   0.635E+02 0.236E+02 -.139E+01   -.892E+02 -.428E+02 0.142E+01   0.257E+02 0.192E+02 -.270E-01   0.265E-05 0.162E-04 0.121E-02
   0.522E+02 -.413E+02 -.452E+01   -.817E+02 0.541E+02 0.460E+01   0.294E+02 -.128E+02 -.735E-01   -.204E-04 0.311E-04 0.746E-03
   0.549E+02 -.325E+02 0.240E+01   -.846E+02 0.455E+02 -.256E+01   0.296E+02 -.130E+02 0.170E+00   0.190E-03 0.875E-04 -.134E-03
   0.509E+02 -.461E+02 -.245E+01   -.801E+02 0.591E+02 0.308E+01   0.292E+02 -.130E+02 -.638E+00   0.345E-04 -.647E-04 -.642E-03
   -.521E+02 0.479E+02 -.917E-01   0.813E+02 -.606E+02 -.320E+00   -.291E+02 0.127E+02 0.411E+00   0.110E-04 0.866E-04 0.398E-03
   -.563E+02 0.251E+02 0.890E+01   0.870E+02 -.354E+02 -.954E+01   -.308E+02 0.103E+02 0.651E+00   0.315E-03 0.582E-03 -.174E-02
   -.527E+02 0.431E+02 -.164E+01   0.822E+02 -.558E+02 0.155E+01   -.295E+02 0.127E+02 0.940E-01   -.567E-04 0.546E-04 0.116E-02
   0.111E+02 0.662E+02 -.199E+00   -.737E+01 -.980E+02 -.664E-01   -.372E+01 0.318E+02 0.270E+00   0.243E-04 -.464E-04 0.754E-03
   -.236E+01 0.659E+02 0.114E+02   0.723E+01 -.977E+02 -.116E+02   -.483E+01 0.318E+02 0.204E+00   -.409E-03 0.257E-04 -.164E-04
   0.107E+02 0.683E+02 -.191E+01   -.708E+01 -.100E+03 0.211E+01   -.364E+01 0.317E+02 -.204E+00   0.317E-04 0.995E-04 -.672E-03
   -.890E+01 -.699E+02 -.872E+01   0.539E+01 0.102E+03 0.937E+01   0.352E+01 -.320E+02 -.652E+00   0.350E-04 -.541E-04 0.428E-03
   0.179E+01 -.653E+02 0.224E+01   -.795E+01 0.969E+02 -.235E+01   0.619E+01 -.316E+02 0.109E+00   -.330E-03 -.473E-04 -.161E-02
   -.103E+02 -.665E+02 -.413E+01   0.647E+01 0.984E+02 0.448E+01   0.380E+01 -.319E+02 -.345E+00   -.197E-04 -.585E-04 0.117E-02
   -.859E+02 0.127E+02 0.746E+00   0.114E+03 0.210E+01 -.171E+01   -.285E+02 -.148E+02 0.977E+00   0.523E-05 0.739E-05 0.622E-03
   -.835E+02 0.393E+01 0.289E+02   0.112E+03 0.114E+02 -.326E+02   -.280E+02 -.154E+02 0.373E+01   -.300E-04 0.104E-03 0.126E-03
   -.873E+02 0.133E+02 -.516E+00   0.116E+03 0.164E+01 -.159E+00   -.286E+02 -.149E+02 0.684E+00   -.116E-03 -.598E-04 -.723E-03
   0.847E+02 -.150E+02 -.141E+01   -.113E+03 0.176E+00 0.722E+00   0.286E+02 0.148E+02 0.703E+00   0.629E-05 -.256E-04 0.286E-03
   0.643E+02 0.527E+01 -.114E+02   -.903E+02 -.220E+02 0.134E+02   0.260E+02 0.167E+02 -.199E+01   -.155E-03 0.140E-03 -.129E-02
   0.855E+02 -.137E+02 0.132E+00   -.114E+03 -.111E+01 -.559E+00   0.284E+02 0.148E+02 0.439E+00   0.195E-04 0.234E-04 0.101E-02
   0.325E+02 -.803E+02 0.215E+01   -.595E+02 0.975E+02 -.326E+01   0.270E+02 -.172E+02 0.112E+01   -.294E-04 0.213E-04 0.624E-03
   0.379E+02 -.729E+02 0.140E+02   -.653E+02 0.899E+02 -.169E+02   0.273E+02 -.169E+02 0.282E+01   -.612E-04 -.154E-03 0.822E-04
   0.327E+02 -.834E+02 0.220E+01   -.599E+02 0.101E+03 -.319E+01   0.271E+02 -.175E+02 0.101E+01   0.737E-04 -.497E-04 -.789E-03
   -.337E+02 0.842E+02 -.787E+00   0.609E+02 -.102E+03 0.493E-01   -.272E+02 0.175E+02 0.756E+00   0.741E-05 0.397E-04 0.261E-03
   -.478E+02 0.578E+02 -.196E+01   0.756E+02 -.717E+02 0.342E+01   -.278E+02 0.140E+02 -.148E+01   0.966E-04 -.212E-03 -.131E-02
   -.312E+02 0.809E+02 -.280E+01   0.582E+02 -.981E+02 0.269E+01   -.270E+02 0.173E+02 0.113E+00   0.234E-04 -.621E-05 0.103E-02
   0.551E+02 0.678E+02 -.416E+01   -.565E+02 -.999E+02 0.383E+01   0.146E+01 0.321E+02 0.342E+00   0.622E-05 0.107E-04 0.581E-03
   0.656E+02 0.737E+02 0.636E+00   -.682E+02 -.106E+03 -.559E+00   0.251E+01 0.323E+02 -.476E-01   0.208E-03 -.809E-04 -.241E-03
   0.547E+02 0.671E+02 -.242E+01   -.562E+02 -.993E+02 0.249E+01   0.153E+01 0.322E+02 -.419E-01   -.744E-04 0.102E-03 -.807E-03
   -.529E+02 -.667E+02 0.960E+01   0.543E+02 0.985E+02 -.119E+02   -.139E+01 -.319E+02 0.236E+01   0.221E-04 0.862E-04 0.228E-03
   -.416E+02 -.590E+02 0.129E+02   0.412E+02 0.903E+02 -.141E+02   0.373E+00 -.314E+02 0.115E+01   0.164E-03 0.122E-03 -.115E-02
   -.547E+02 -.681E+02 0.218E+01   0.561E+02 0.100E+03 -.301E+01   -.140E+01 -.320E+02 0.838E+00   0.390E-04 -.300E-04 0.100E-02
   -.143E+00 0.265E+00 0.277E+02   0.204E+00 0.154E-01 -.606E+02   -.620E-01 -.281E+00 0.329E+02   -.117E-04 -.345E-04 0.770E-03
   -.220E+02 -.513E+02 0.134E+02   0.324E+02 0.753E+02 -.319E+02   -.103E+02 -.240E+02 0.183E+02   -.859E-03 -.187E-02 0.242E-02
   0.107E+01 0.195E+01 0.414E+02   -.127E+01 -.200E+01 -.743E+02   0.204E+00 0.482E-01 0.329E+02   -.577E-05 0.597E-05 -.266E-03
   0.791E+00 -.881E+00 0.227E+02   -.522E+00 0.197E+01 -.555E+02   -.275E+00 -.110E+01 0.328E+02   -.394E-04 -.274E-04 0.186E-03
   0.184E+02 0.398E+02 -.497E+01   -.354E+02 -.762E+02 -.285E+01   0.171E+02 0.365E+02 0.767E+01   -.632E-03 -.560E-03 -.233E-02
   0.357E-01 0.434E+00 0.311E+02   -.896E-01 -.377E+00 -.639E+02   0.537E-01 -.567E-01 0.329E+02   0.669E-05 -.122E-04 0.131E-02
   0.105E+03 0.448E+02 -.255E+01   -.104E+03 -.457E+02 0.257E+01   -.192E+01 0.826E+00 -.204E-01   0.325E-05 0.804E-05 0.136E-02
   0.101E+03 0.475E+02 0.659E+01   -.991E+02 -.477E+02 -.679E+01   -.237E+01 0.601E-01 0.195E+00   0.389E-03 0.794E-03 -.293E-05
   0.109E+03 0.487E+02 0.120E+02   -.107E+03 -.495E+02 -.113E+02   -.186E+01 0.747E+00 -.709E+00   0.223E-03 0.558E-03 -.122E-02
   -.108E+03 -.476E+02 -.575E+01   0.106E+03 0.484E+02 0.535E+01   0.198E+01 -.785E+00 0.406E+00   0.125E-04 0.218E-03 0.736E-03
   -.110E+03 -.557E+02 0.562E+01   0.107E+03 0.548E+02 -.514E+01   0.268E+01 0.865E+00 -.472E+00   0.712E-04 0.315E-03 -.328E-02
   -.108E+03 -.484E+02 0.839E+01   0.106E+03 0.492E+02 -.790E+01   0.198E+01 -.765E+00 -.493E+00   -.652E-04 -.150E-03 0.213E-02
   -.953E+02 0.700E+02 -.929E+00   0.950E+02 -.679E+02 0.948E+00   0.320E+00 -.213E+01 -.235E-01   0.273E-04 -.611E-04 0.147E-02
   -.909E+02 0.536E+02 0.648E+01   0.908E+02 -.518E+02 -.729E+01   0.175E+00 -.176E+01 0.776E+00   0.464E-03 -.377E-03 0.552E-03
   -.954E+02 0.734E+02 0.139E+02   0.953E+02 -.714E+02 -.132E+02   0.115E+00 -.203E+01 -.685E+00   -.483E-03 -.117E-03 -.114E-02
   0.891E+02 -.752E+02 -.572E+01   -.889E+02 0.730E+02 0.536E+01   -.198E+00 0.213E+01 0.370E+00   -.271E-04 -.113E-03 0.614E-03
   0.127E+03 -.655E+02 0.609E+01   -.124E+03 0.632E+02 -.578E+01   -.337E+01 0.231E+01 -.298E+00   0.583E-04 -.345E-03 -.297E-02
   0.954E+02 -.694E+02 0.628E+01   -.951E+02 0.673E+02 -.579E+01   -.314E+00 0.209E+01 -.488E+00   0.754E-04 0.837E-04 0.211E-02
   -.111E+02 -.118E+03 0.223E+00   0.945E+01 0.116E+03 -.152E+00   0.162E+01 0.134E+01 -.752E-01   -.384E-04 0.697E-05 0.146E-02
   0.144E+02 -.104E+03 0.484E+01   -.152E+02 0.103E+03 -.552E+01   0.743E+00 0.139E+01 0.669E+00   -.466E-04 0.395E-03 0.447E-03
   -.969E+01 -.118E+03 0.158E+02   0.806E+01 0.117E+03 -.151E+02   0.163E+01 0.118E+01 -.688E+00   0.172E-03 -.414E-03 -.110E-02
   0.147E+02 0.114E+03 -.119E+02   -.130E+02 -.112E+03 0.114E+02   -.176E+01 -.129E+01 0.587E+00   0.317E-05 -.743E-04 0.675E-03
   -.294E+02 0.128E+03 0.666E+01   0.287E+02 -.124E+03 -.655E+01   0.604E+00 -.365E+01 -.101E+00   0.613E-03 -.112E-03 -.299E-02
   0.121E+02 0.118E+03 0.629E+01   -.105E+02 -.117E+03 -.580E+01   -.164E+01 -.131E+01 -.490E+00   0.297E-05 0.569E-04 0.211E-02
   0.494E+00 0.437E+01 -.610E+02   -.169E+00 -.444E+01 0.605E+02   -.322E+00 0.472E-01 0.465E+00   -.175E-04 0.110E-03 0.477E-03
   -.959E+01 0.349E+01 -.435E+02   0.932E+01 -.352E+01 0.441E+02   0.280E+00 0.929E-02 -.625E+00   0.171E-03 0.180E-04 -.289E-02
   0.142E+01 0.117E+01 -.543E+02   -.137E+01 -.114E+01 0.547E+02   -.515E-01 -.234E-01 -.333E+00   0.417E-04 0.160E-04 0.221E-02
   0.312E+01 0.152E+02 0.396E+02   -.308E+01 -.148E+02 -.404E+02   -.692E-01 -.313E+00 0.734E+00   0.187E-03 -.857E-04 0.705E-03
   0.153E+01 -.544E+01 0.625E+02   -.178E+01 0.544E+01 -.617E+02   0.242E+00 -.879E-03 -.781E+00   -.207E-03 0.759E-04 -.305E-02
   -.360E+00 -.235E+00 0.498E+02   0.382E+00 0.232E+00 -.498E+02   -.223E-01 0.409E-02 -.352E-01   -.316E-04 0.355E-04 0.221E-02
   0.466E+01 0.151E+01 -.650E+02   -.453E+01 -.150E+01 0.648E+02   -.129E+00 -.111E-01 0.215E+00   -.933E-06 0.701E-04 0.921E-03
   0.705E+01 -.158E+02 -.454E+02   -.735E+01 0.155E+02 0.450E+02   0.284E+00 0.231E+00 0.452E+00   -.267E-04 0.578E-04 -.161E-02
   0.139E+01 0.135E+01 -.425E+02   -.135E+01 -.133E+01 0.434E+02   -.274E-01 -.208E-01 -.927E+00   -.141E-03 0.774E-04 0.966E-03
   -.605E+01 0.228E+01 0.410E+02   0.601E+01 -.229E+01 -.414E+02   0.322E-01 0.809E-02 0.449E+00   0.389E-04 0.506E-04 0.921E-03
   -.146E+02 0.240E+02 0.493E+02   0.146E+02 -.238E+02 -.502E+02   0.525E-01 -.237E+00 0.886E+00   0.162E-03 -.700E-04 -.172E-02
   -.232E+01 -.201E+01 0.629E+02   0.225E+01 0.202E+01 -.622E+02   0.697E-01 -.321E-02 -.628E+00   0.142E-03 -.500E-04 0.922E-03
   0.102E+02 0.409E+02 -.931E+00   -.112E+02 -.402E+02 0.107E+01   0.997E+00 -.761E+00 -.188E+00   0.235E-04 -.147E-04 0.598E-03
   0.728E+01 0.303E+02 0.130E+02   -.840E+01 -.298E+02 -.130E+02   0.114E+01 -.566E+00 -.397E-01   0.693E-04 -.337E-04 -.477E-04
   0.882E+01 0.424E+02 -.254E+01   -.978E+01 -.416E+02 0.311E+01   0.995E+00 -.911E+00 -.548E+00   0.773E-04 -.755E-04 -.537E-03
   -.728E+01 -.433E+02 -.104E+01   0.830E+01 0.425E+02 0.978E+00   -.101E+01 0.821E+00 0.477E-01   0.629E-04 -.616E-04 0.355E-03
   -.203E+02 -.401E+02 -.845E+00   0.221E+02 0.390E+02 0.734E+00   -.176E+01 0.110E+01 0.172E+00   0.746E-04 -.552E-04 -.129E-02
   -.959E+01 -.417E+02 0.491E-01   0.106E+02 0.410E+02 0.335E+00   -.105E+01 0.775E+00 -.428E+00   -.231E-04 -.565E-05 0.952E-03
   -.408E+02 -.130E+02 -.658E+00   0.406E+02 0.117E+02 0.803E+00   0.183E+00 0.130E+01 -.184E+00   -.288E-04 0.214E-04 0.605E-03
   -.390E+02 -.986E+01 0.907E+01   0.390E+02 0.875E+01 -.935E+01   0.559E-01 0.114E+01 0.309E+00   -.665E-04 0.456E-05 -.383E-04
   -.417E+02 -.133E+02 -.251E+01   0.413E+02 0.121E+02 0.320E+01   0.357E+00 0.128E+01 -.661E+00   0.494E-04 0.645E-04 -.521E-03
   0.419E+02 0.142E+02 0.143E+01   -.416E+02 -.130E+02 -.143E+01   -.251E+00 -.121E+01 -.211E-02   -.247E-04 0.418E-04 0.338E-03
   0.496E+02 0.473E+01 0.168E+01   -.496E+02 -.267E+01 -.163E+01   -.955E-01 -.207E+01 -.275E-01   -.432E-04 0.790E-04 -.133E-02
   0.415E+02 0.123E+02 -.618E+00   -.413E+02 -.110E+02 0.951E+00   -.159E+00 -.130E+01 -.381E+00   -.265E-04 -.229E-04 0.950E-03
   0.316E+02 -.280E+02 -.244E+01   -.305E+02 0.285E+02 0.259E+01   -.116E+01 -.489E+00 -.195E+00   -.867E-05 -.207E-05 0.601E-03
   0.290E+02 -.227E+02 0.130E+01   -.284E+02 0.230E+02 -.197E+01   -.617E+00 -.362E+00 0.683E+00   -.975E-05 0.182E-03 -.111E-04
   0.319E+02 -.321E+02 -.787E+00   -.306E+02 0.325E+02 0.136E+01   -.134E+01 -.364E+00 -.548E+00   -.122E-03 -.391E-04 -.546E-03
   -.304E+02 0.292E+02 -.801E+00   0.291E+02 -.298E+02 0.721E+00   0.124E+01 0.574E+00 0.680E-01   -.595E-04 -.295E-04 0.343E-03
   -.222E+02 0.220E+02 0.904E+01   0.214E+02 -.232E+02 -.832E+01   0.803E+00 0.114E+01 -.662E+00   -.171E-03 -.105E-04 -.132E-02
   -.320E+02 0.291E+02 -.762E+00   0.308E+02 -.296E+02 0.122E+01   0.123E+01 0.509E+00 -.494E+00   0.483E-04 0.329E-04 0.951E-03
   0.922E+00 0.156E+01 -.767E+02   -.101E+01 -.182E+01 0.845E+02   0.751E-01 0.239E+00 -.782E+01   -.156E-04 -.219E-04 0.630E-04
   -.922E+01 -.178E+02 -.710E+02   0.107E+02 0.209E+02 0.785E+02   -.141E+01 -.288E+01 -.751E+01   -.221E-04 0.994E-05 -.361E-03
   -.141E+00 0.722E-01 -.755E+02   0.154E+00 -.820E-01 0.833E+02   -.130E-01 0.775E-02 -.783E+01   0.559E-06 -.197E-05 0.232E-03
   0.127E+00 0.601E+00 -.753E+02   -.148E+00 -.664E+00 0.832E+02   0.184E-01 0.599E-01 -.784E+01   -.385E-05 -.753E-05 0.103E-03
   -.147E+02 -.288E+02 0.531E+02   0.167E+02 0.335E+02 -.590E+02   -.206E+01 -.463E+01 0.585E+01   -.498E-04 -.508E-04 -.383E-03
   -.153E+00 0.436E+00 -.748E+02   0.181E+00 -.468E+00 0.827E+02   -.287E-01 0.317E-01 -.783E+01   -.169E-06 -.329E-07 0.867E-04
   0.165E+02 0.330E+02 -.468E+02   -.188E+02 -.384E+02 0.515E+02   0.239E+01 0.560E+01 -.465E+01   0.173E-04 0.544E-04 -.721E-04
 -----------------------------------------------------------------------------------------------
   -.210E+01 -.950E+01 -.118E+03   -.355E-14 0.135E-12 -.348E-12   0.210E+01 0.950E+01 0.118E+03   0.407E-03 0.239E-02 0.137E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84539      0.70596      0.42502         0.012528     -0.004774      0.024582
      2.67406      0.61761      7.41316         0.031149     -0.006662     -0.009453
      2.83392      0.68703     14.23951         0.001856      0.016073     -0.021481
      1.88867      7.54964      6.39343         0.016376     -0.002972     -0.003165
      2.02135      7.57554     13.26994         0.032384     -0.001026     -0.024493
      1.88814      7.55945     20.20680         0.019965     -0.006421      0.028535
      7.57323      2.12585      0.43749        -0.003611      0.013145      0.024508
      7.70226      2.07513      7.42155        -0.007627      0.011037     -0.017630
      7.52088      2.11368     14.26581        -0.034631      0.001196     -0.008053
     -2.64415      6.12649      6.35803        -0.020531      0.007702     -0.001485
     -2.84789      6.21952     13.24637        -0.010670      0.017945     -0.012771
     -2.70642      6.14060     20.19527        -0.007660      0.019527      0.027282
      3.95548      5.47277      0.42057        -0.010982     -0.010311      0.024708
      3.96753      5.44413      7.33474        -0.019683     -0.057376     -0.007755
      3.93965      5.41996     14.23567         0.010480     -0.039284     -0.032576
      0.84590      2.95178      6.42883        -0.004826     -0.030214      0.006431
      0.78860      2.72745     13.31679        -0.008292     -0.031964      0.008159
      0.83815      2.88869     20.21420        -0.012493     -0.006188      0.036829
      1.94958      7.63317      3.89494        -0.013772     -0.004917      0.006962
      1.88362      7.54138     10.77440         0.090463      0.003303     -0.032695
      1.93220      7.59537     17.70574        -0.009544      0.000456      0.014179
      2.93216      0.74488      2.92741        -0.011978      0.002151      0.025395
      2.98036      0.75263      9.89192         0.052236     -0.013098     -0.008609
      2.89233      0.70979     16.74153        -0.001018     -0.004406      0.009173
     -2.72006      6.16829      3.85983         0.005755     -0.010261      0.009192
     -2.69372      6.15163     10.75950        -0.040429      0.045544     -0.031477
     -2.73918      6.15124     17.69296         0.002912     -0.006511      0.013268
      7.47130      2.17117      2.93712         0.000442     -0.010638      0.023450
      7.37154      2.20227      9.89179        -0.040864      0.016513     -0.019809
      7.46006      2.15682     16.76308        -0.006373     -0.004715      0.015215
      0.84387      2.74699      3.92510         0.000800      0.003736      0.017801
      0.76537      2.60438     10.85879        -0.032879     -0.176190      0.029987
      0.82322      2.81282     17.71488        -0.000851      0.001454      0.021252
      3.97245      5.42726      2.92264         0.007225      0.011345      0.025423
      3.95907      5.45597      9.84290         0.013686     -0.014901     -0.000071
      3.95807      5.41687     16.74164         0.002041      0.016494     -0.010846
     -0.82660      4.03976      1.68934        -0.000354      0.002270      0.008051
     -0.83311      4.04316      8.67482        -0.009996     -0.004879      0.021747
     -0.84583      4.01865     15.50236        -0.040360     -0.027199      0.002821
      5.64728      4.26955      5.10806        -0.016373     -0.006389     -0.002634
      5.64942      4.22767     12.00457         0.021283      0.002116      0.001681
      5.62954      4.25240     18.94280         0.004787      0.009833      0.001430
      1.72513      5.54897      1.68022        -0.002842     -0.001724      0.006339
      1.72336      5.56761      8.58775         0.001395      0.007035      0.016295
      1.71294      5.52901     15.49691         0.042509     -0.021509     -0.010760
      3.07660      2.75812      5.15664         0.007040     -0.015814     -0.000632
      3.04702      2.72388     12.04829        -0.010952     -0.065233      0.014974
      3.07055      2.75736     18.94177        -0.012108      0.002318      0.005518
     -0.84771      7.01370      1.65867         0.000536     -0.001722      0.005392
     -0.86763      7.00392      8.59768         0.042990      0.004183     -0.011108
     -0.87617      6.98373     15.47340        -0.002604      0.044994     -0.007654
      5.67456      1.31667      5.17492         0.000564      0.006606      0.002831
      5.63512      1.25567     12.05669         0.029680     -0.019601     -0.001435
      5.64449      1.29033     18.95779         0.002422     -0.010640      0.006396
      5.04145      1.05172      1.61761        -0.000210     -0.000994      0.009782
      4.97426      1.05822      8.43095         0.035526      0.010155     -0.021647
      5.01823      1.02231     15.43968         0.013740      0.005306      0.008654
     -0.23817      7.28382      5.10556         0.003220     -0.001953      0.014550
     -0.18119      7.19285     12.13071         0.046243     -0.007866     -0.023833
     -0.24430      7.25159     18.92125         0.004471      0.000293      0.012982
      6.16494      3.85291      1.62080        -0.001419      0.000508      0.010727
      6.17275      3.83729      8.46014        -0.011505      0.022325     -0.019711
      6.14620      3.84796     15.44740        -0.023203      0.014387      0.020145
     -1.34297      4.43256      5.07011        -0.006957      0.001016      0.018224
     -1.37355      4.51602     12.11204        -0.007563      0.042172     -0.026754
     -1.36399      4.44323     18.92744        -0.003908      0.002410      0.010818
      3.16345      3.42307      1.65253         0.000320     -0.000227      0.013427
      3.13154      3.42619      8.60348        -0.039656     -0.014902      0.029119
      3.14482      3.39853     15.48276         0.000754     -0.028082      0.026170
      1.63256      4.87796      5.04376        -0.006396     -0.011938      0.022399
      1.53750      4.75880     12.00606        -0.026405     -0.085864     -0.053116
      1.62669      4.87841     18.90813        -0.000079     -0.005269      0.009075
      0.01456      0.01518      1.90583        -0.000478     -0.000564      0.028200
      4.70185      8.13026      9.02708         0.024765      0.056872     -0.165653
      4.76827      8.27453     15.71484         0.000485      0.003348      0.032946
      0.01681      0.00463      5.36422        -0.005439     -0.009356      0.049124
      9.52626     -0.00767     12.13117         0.063486      0.069912     -0.148365
      0.00651      0.00981     19.16799        -0.000139      0.001035      0.026424
      1.20475      2.08737      1.66735         0.000750     -0.000892      0.001730
      1.12435      2.01791      8.58727        -0.023641     -0.068421     -0.005183
      1.19630      2.06745     15.55177        -0.002547     -0.009110      0.024038
      3.58476      6.21814      5.08864        -0.005016     -0.009866      0.004720
      3.49997      6.03656     12.05573        -0.000355     -0.025281      0.005404
      3.58380      6.20983     18.95329         0.000929     -0.002538     -0.004020
      7.17319      0.01704      1.65796        -0.000559     -0.000323     -0.002725
      7.11274      0.02058      8.54694        -0.009969      0.002944     -0.031250
      7.15961      0.00252     15.52384         0.007917     -0.003201      0.004552
      2.39608      0.01978      5.08534        -0.001841     -0.003363      0.005283
      2.63386     -0.01705     12.03994         0.028226      0.018223      0.006378
      2.39969      0.00760     18.95534         0.002690     -0.000955      0.000112
     -3.56953      6.21537      1.64599        -0.000430     -0.000448     -0.002663
     -3.46161      6.20061      8.49597        -0.043251     -0.008794     -0.019624
      5.96486      6.20942     15.51016         0.000293      0.011523     -0.001525
     -1.18201      2.07159      5.10206        -0.001363     -0.002326      0.004663
      8.08008      2.27526     12.06192        -0.082921      0.031015      0.009307
     -1.19127      2.08199     18.96377        -0.002743      0.002026      0.003155
      0.03396      5.51102      6.82125         0.002855     -0.016060      0.012940
      0.01738      5.47942     13.83417         0.004793     -0.015895      0.007008
      0.01826      5.52177     20.68490         0.000110     -0.001533     -0.000190
      4.75333      2.85239      6.79269        -0.021310      0.009800      0.001438
      4.74471      2.77326     13.77840        -0.004191     -0.003616      0.016510
      4.77437      2.78213     20.65923        -0.000896      0.001166     -0.002025
      4.80114      2.76151      3.38062         0.000340     -0.004078     -0.002160
      4.76932      2.72750     10.25704        -0.014620      0.000504     -0.000401
      4.78852      2.75425     17.24702         0.003925     -0.005619      0.012830
      0.00236      5.56231      3.35775        -0.001420     -0.000908      0.006515
     -0.00025      5.57571     10.28621        -0.002561      0.008345     -0.000650
     -0.01021      5.52697     17.23373        -0.001782      0.002749     -0.003771
      3.68795      0.27209      1.65688        -0.001300     -0.001385     -0.045180
      3.64079      0.25888      8.57101         0.024869     -0.018847      0.001547
      3.66400      0.24565     15.48217         0.037314     -0.084104      0.025513
      1.12047      8.05435      5.13900         0.004561     -0.019292     -0.019241
      1.15567      8.00386     12.06044         0.030927      0.020617      0.059032
      1.10950      8.03155     18.95323        -0.016490      0.013195     -0.043180
      7.51591      3.06945      1.67139        -0.000883     -0.003245     -0.038276
      7.52030      3.06343      8.60060        -0.006483      0.018871      0.028852
      7.48995      3.05677     15.50522         0.042995      0.052896      0.021202
     -2.68731      5.22619      5.09265         0.007934      0.021661     -0.010478
     -2.74749      5.26756     12.03078        -0.006487     -0.007300      0.028017
     -2.71641      5.22598     18.94475        -0.009244     -0.019124     -0.047610
      3.16891      4.98532      1.67078        -0.000529     -0.000397     -0.044092
      3.16077      4.98953      8.58060        -0.022568     -0.033467      0.010000
      3.15612      4.95931     15.50096        -0.067504      0.023048      0.024688
      1.62906      3.31729      5.13525        -0.034008     -0.015950     -0.011930
      1.56980      3.19359     12.05846        -0.043845     -0.068418      0.053106
      1.62467      3.31640     18.95034         0.024844      0.010238     -0.035700
     -4.76833      8.24690      6.34267        -0.013697     -0.015076     -0.014940
      0.15886      0.37051     13.01786         0.046991      0.198395     -0.024457
      0.00815      0.00861     20.14760         0.000082     -0.002140     -0.028466
      0.01231      0.00738      2.88473        -0.002523     -0.003264     -0.029196
      0.25430      0.62017     11.41364        -0.029319      0.071611     -0.017857
      4.77234      8.27134     16.69492        -0.000906     -0.000582     -0.010905
      4.39612      7.40883      9.62313         0.085004      0.244829      0.026257
 -----------------------------------------------------------------------------------
    total drift:                                0.002907      0.004461     -0.004269


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.35869445 eV

  energy  without entropy=     -941.35869445  energy(sigma->0) =     -941.35869445
 
 d Force = 0.1690500E-01[ 0.155E-01, 0.183E-01]  d Energy = 0.1692835E-01-0.233E-04
 d Force = 0.7395882E+00[ 0.719E+00, 0.760E+00]  d Ewald  = 0.7396117E+00-0.235E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.69971     -4.43025     -0.38287
     -4.43025    -51.72420     -0.64044
     -0.38287     -0.64044    -49.92012
  FORCES: max atom, RMS     0.260492    0.053852
  FORCE total and by dimension    0.621049    0.244829
  Stress total and by dimension   87.059978   51.724198
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.186E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1657
 eigenvalue spectrum of G is  0.1993  0.1320


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61452.31 KBytes
  max/ min on nodes  :       5753.63       4782.48

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.24: real time   13.31


----------------------------------------- Iteration   29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.65: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.77

 eigenvalue-minimisations  :  4671
 total energy-change (2. order) :-0.1193698E-02  (-0.8380950E-02)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8788993 magnetization 

 Broyden mixing:
  rms(total) = 0.18505E-01    rms(broyden)= 0.18489E-01
  rms(prec ) = 0.18698E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.08934543
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76085599
  PAW double counting   =    101759.56697088  -101755.95206770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.18528926
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.35988869 eV

  energy without entropy =     -941.35988869  energy(sigma->0) =     -941.35988869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.2332431E-03  (-0.3291805E-03)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8789339 magnetization 

 Broyden mixing:
  rms(total) = 0.61860E-02    rms(broyden)= 0.61770E-02
  rms(prec ) = 0.65791E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2097
  1.2097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.15292389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76551069
  PAW double counting   =    101759.56960503  -101755.95515008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12615052
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36012193 eV

  energy without entropy =     -941.36012193  energy(sigma->0) =     -941.36012193


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.27: real time    0.27
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4098
 total energy-change (2. order) : 0.8455188E-04  (-0.1619872E-04)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8789110 magnetization 

 Broyden mixing:
  rms(total) = 0.29908E-02    rms(broyden)= 0.29884E-02
  rms(prec ) = 0.32502E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5316
  0.9711  2.0922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.16050625
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76653174
  PAW double counting   =    101759.12399278  -101755.51046266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.11857982
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36003738 eV

  energy without entropy =     -941.36003738  energy(sigma->0) =     -941.36003738


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  4094
 total energy-change (2. order) : 0.2611378E-04  (-0.9261386E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8789315 magnetization 

 Broyden mixing:
  rms(total) = 0.73416E-03    rms(broyden)= 0.73195E-03
  rms(prec ) = 0.87926E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4852
  2.2607  1.0975  1.0975

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.15564143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76665584
  PAW double counting   =    101758.46889554  -101754.85612758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12278048
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36001127 eV

  energy without entropy =     -941.36001127  energy(sigma->0) =     -941.36001127


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  4528
 total energy-change (2. order) : 0.2575340E-05  (-0.1631998E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8789065 magnetization 

 Broyden mixing:
  rms(total) = 0.43687E-03    rms(broyden)= 0.43628E-03
  rms(prec ) = 0.50159E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5720
  2.6497  1.0214  1.3085  1.3085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.15582448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76675066
  PAW double counting   =    101758.30589886  -101754.69341956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12240100
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36000869 eV

  energy without entropy =     -941.36000869  energy(sigma->0) =     -941.36000869


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  3526
 total energy-change (2. order) : 0.7401104E-06  (-0.3820869E-06)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8789065 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.52941365
  -Hartree energ DENC   =    -17301.15397666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76667491
  PAW double counting   =    101758.20989600  -101754.59753716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12405188
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.36000795 eV

  energy without entropy =     -941.36000795  energy(sigma->0) =     -941.36000795


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2461       2 -71.5919       3 -71.5934       4 -71.3339       5 -71.7983
       6 -71.2527       7 -71.2313       8 -71.5736       9 -71.6368      10 -71.3695
      11 -71.7168      12 -71.2547      13 -71.2486      14 -71.5005      15 -71.6171
      16 -71.3111      17 -71.7962      18 -71.2482      19 -71.2997      20 -71.7932
      21 -71.3373      22 -71.2201      23 -71.6380      24 -71.4596      25 -71.3316
      26 -71.7381      27 -71.3321      28 -71.2080      29 -71.6832      30 -71.4768
      31 -71.2870      32 -71.9247      33 -71.3509      34 -71.2178      35 -71.6756
      36 -71.4753      37 -71.4550      38 -71.8113      39 -71.7840      40 -71.5724
      41 -72.0405      42 -71.5261      43 -71.4609      44 -71.7289      45 -71.7991
      46 -71.5712      47 -71.9966      48 -71.5311      49 -71.4658      50 -71.8176
      51 -71.7620      52 -71.5427      53 -72.1051      54 -71.5245      55 -71.4383
      56 -71.8070      57 -71.7209      58 -71.5245      59 -72.1558      60 -71.5056
      61 -71.4263      62 -71.8003      63 -71.7363      64 -71.5377      65 -72.0670
      66 -71.5044      67 -71.4374      68 -71.7248      69 -71.7452      70 -71.5288
      71 -72.1095      72 -71.5074      73 -70.9075      74 -71.0790      75 -71.1806
      76 -71.0389      77 -74.6120      78 -70.9686      79 -44.3253      80 -44.9390
      81 -44.5196      82 -44.4270      83 -45.1503      84 -44.3907      85 -44.3197
      86 -44.6043      87 -44.5690      88 -44.4443      89 -45.0421      90 -44.3844
      91 -44.3109      92 -44.6956      93 -44.5780      94 -44.4394      95 -45.1066
      96 -44.3762      97 -44.8799      98 -44.9917      99 -44.6572     100 -44.6904
     101 -45.0029     102 -44.5705     103 -44.6999     104 -45.1121     105 -44.8145
     106 -44.5815     107 -45.0182     108 -44.7319     109 -86.2769     110 -86.6473
     111 -86.5698     112 -86.3614     113 -86.8804     114 -86.3404     115 -86.2686
     116 -86.6480     117 -86.5886     118 -86.3824     119 -86.8156     120 -86.3395
     121 -86.2770     122 -86.5999     123 -86.5897     124 -86.3648     125 -86.8935
     126 -86.3437     127 -35.7665     128 -38.2156     129 -35.6815     130 -35.6374
     131 -38.0265     132 -35.8776     133 -35.8308
 
 
 
 E-fermi :   2.2854     XC(G=0): -10.0052     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2745      2.00000
      2     -36.2531      2.00000
      3     -36.2199      2.00000
      4     -36.1893      2.00000
      5     -36.1393      2.00000
      6     -36.1214      2.00000
      7     -36.1158      2.00000
      8     -36.0429      2.00000
      9     -35.9848      2.00000
     10     -35.9255      2.00000
     11     -35.8512      2.00000
     12     -35.8238      2.00000
     13     -35.8200      2.00000
     14     -35.8043      2.00000
     15     -35.7686      2.00000
     16     -35.7335      2.00000
     17     -35.7034      2.00000
     18     -35.7014      2.00000
     19     -35.6960      2.00000
     20     -35.6895      2.00000
     21     -35.6523      2.00000
     22     -35.5672      2.00000
     23     -35.5614      2.00000
     24     -35.5509      2.00000
     25     -35.5152      2.00000
     26     -35.5088      2.00000
     27     -35.5011      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4358      2.00000
     31     -19.3105      2.00000
     32     -18.6352      2.00000
     33     -18.5542      2.00000
     34     -18.5017      2.00000
     35     -18.3575      2.00000
     36     -18.3408      2.00000
     37     -18.3110      2.00000
     38     -18.2712      2.00000
     39     -18.2320      2.00000
     40     -18.2137      2.00000
     41     -18.1054      2.00000
     42     -18.0765      2.00000
     43     -18.0474      2.00000
     44     -18.0361      2.00000
     45     -18.0160      2.00000
     46     -18.0126      2.00000
     47     -17.9689      2.00000
     48     -17.8901      2.00000
     49     -17.8847      2.00000
     50     -17.6696      2.00000
     51     -17.5903      2.00000
     52     -17.5248      2.00000
     53     -17.4953      2.00000
     54     -17.4758      2.00000
     55     -17.4349      2.00000
     56     -17.4042      2.00000
     57     -17.3784      2.00000
     58     -17.3676      2.00000
     59     -17.3581      2.00000
     60     -17.3347      2.00000
     61     -17.2942      2.00000
     62     -17.2886      2.00000
     63     -17.2871      2.00000
     64     -17.2740      2.00000
     65     -17.2589      2.00000
     66     -17.2312      2.00000
     67     -17.2017      2.00000
     68     -17.1903      2.00000
     69     -17.1783      2.00000
     70     -17.1576      2.00000
     71     -17.1548      2.00000
     72     -17.1356      2.00000
     73     -17.1284      2.00000
     74     -17.1210      2.00000
     75     -17.0866      2.00000
     76     -17.0799      2.00000
     77     -17.0726      2.00000
     78     -17.0612      2.00000
     79     -17.0547      2.00000
     80     -17.0475      2.00000
     81     -17.0363      2.00000
     82     -17.0348      2.00000
     83     -17.0254      2.00000
     84     -17.0011      2.00000
     85     -16.9863      2.00000
     86     -16.9737      2.00000
     87     -16.9731      2.00000
     88     -16.9536      2.00000
     89     -16.9501      2.00000
     90     -16.9438      2.00000
     91     -16.9418      2.00000
     92     -16.9230      2.00000
     93     -16.9107      2.00000
     94     -16.9032      2.00000
     95     -16.8812      2.00000
     96     -16.8747      2.00000
     97     -16.8683      2.00000
     98     -16.8576      2.00000
     99     -16.8552      2.00000
    100     -16.8483      2.00000
    101     -16.8320      2.00000
    102     -16.8251      2.00000
    103     -16.8212      2.00000
    104     -16.8061      2.00000
    105     -16.7979      2.00000
    106     -16.7839      2.00000
    107     -16.7696      2.00000
    108     -16.7684      2.00000
    109     -16.7619      2.00000
    110     -16.7547      2.00000
    111     -16.7367      2.00000
    112     -16.7247      2.00000
    113     -16.7051      2.00000
    114     -16.6994      2.00000
    115     -16.6968      2.00000
    116     -16.6876      2.00000
    117     -16.6818      2.00000
    118     -16.6781      2.00000
    119     -16.6651      2.00000
    120     -16.6633      2.00000
    121     -16.6420      2.00000
    122     -16.6341      2.00000
    123     -16.6037      2.00000
    124     -16.6017      2.00000
    125     -16.5891      2.00000
    126     -16.5806      2.00000
    127     -16.5687      2.00000
    128     -16.5663      2.00000
    129     -16.5516      2.00000
    130     -16.5486      2.00000
    131     -16.5438      2.00000
    132     -16.4845      2.00000
    133     -16.4765      2.00000
    134     -16.4548      2.00000
    135     -16.4347      2.00000
    136     -16.4318      2.00000
    137     -16.4084      2.00000
    138     -16.3558      2.00000
    139     -16.3500      2.00000
    140     -15.7353      2.00000
    141     -15.6752      2.00000
    142     -15.6573      2.00000
    143     -15.6278      2.00000
    144     -15.5472      2.00000
    145     -15.4984      2.00000
    146     -15.4624      2.00000
    147     -15.4407      2.00000
    148     -15.4231      2.00000
    149     -15.3920      2.00000
    150     -15.3820      2.00000
    151     -15.3677      2.00000
    152     -15.3634      2.00000
    153     -15.3588      2.00000
    154     -15.3431      2.00000
    155     -15.3127      2.00000
    156     -15.2996      2.00000
    157     -15.2810      2.00000
    158     -15.2471      2.00000
    159     -15.2356      2.00000
    160     -15.2047      2.00000
    161     -15.1945      2.00000
    162     -15.1884      2.00000
    163     -15.1815      2.00000
    164     -15.1769      2.00000
    165     -15.1676      2.00000
    166     -15.1572      2.00000
    167     -15.1450      2.00000
    168     -15.1326      2.00000
    169     -15.1258      2.00000
    170     -15.0975      2.00000
    171     -15.0937      2.00000
    172     -15.0700      2.00000
    173     -15.0636      2.00000
    174     -15.0609      2.00000
    175     -15.0188      2.00000
    176     -14.9911      2.00000
    177     -14.9722      2.00000
    178     -14.9714      2.00000
    179     -14.9579      2.00000
    180     -14.9537      2.00000
    181     -14.9402      2.00000
    182     -14.9366      2.00000
    183     -14.9359      2.00000
    184     -14.9332      2.00000
    185     -14.8964      2.00000
    186     -14.8603      2.00000
    187     -14.8553      2.00000
    188     -14.8418      2.00000
    189     -14.8376      2.00000
    190     -14.8302      2.00000
    191     -14.7664      2.00000
    192     -14.7628      2.00000
    193     -14.7489      2.00000
    194     -14.7335      2.00000
    195     -14.6718      2.00000
    196     -14.5922      2.00000
    197     -14.5402      2.00000
    198     -14.4590      2.00000
    199      -7.1967      2.00000
    200      -5.4974      2.00000
    201      -5.2433      2.00000
    202      -5.1915      2.00000
    203      -5.1671      2.00000
    204      -5.1112      2.00000
    205      -4.9930      2.00000
    206      -4.9665      2.00000
    207      -4.9429      2.00000
    208      -4.9270      2.00000
    209      -4.9175      2.00000
    210      -4.8175      2.00000
    211      -4.7397      2.00000
    212      -4.7329      2.00000
    213      -4.6803      2.00000
    214      -4.6710      2.00000
    215      -4.6489      2.00000
    216      -4.5959      2.00000
    217      -4.5914      2.00000
    218      -3.6361      2.00000
    219      -3.3351      2.00000
    220      -3.3090      2.00000
    221      -3.2425      2.00000
    222      -3.1503      2.00000
    223      -3.0961      2.00000
    224      -3.0815      2.00000
    225      -3.0677      2.00000
    226      -3.0570      2.00000
    227      -3.0337      2.00000
    228      -2.9905      2.00000
    229      -2.9464      2.00000
    230      -2.9301      2.00000
    231      -2.9097      2.00000
    232      -2.8745      2.00000
    233      -2.8485      2.00000
    234      -2.8444      2.00000
    235      -2.8352      2.00000
    236      -2.8228      2.00000
    237      -2.8191      2.00000
    238      -2.8010      2.00000
    239      -2.7906      2.00000
    240      -2.7813      2.00000
    241      -2.7605      2.00000
    242      -2.7530      2.00000
    243      -2.7310      2.00000
    244      -2.7200      2.00000
    245      -2.6826      2.00000
    246      -2.6642      2.00000
    247      -2.6563      2.00000
    248      -2.6332      2.00000
    249      -2.6284      2.00000
    250      -2.6107      2.00000
    251      -2.6060      2.00000
    252      -2.5773      2.00000
    253      -2.5639      2.00000
    254      -2.5358      2.00000
    255      -2.5324      2.00000
    256      -2.5223      2.00000
    257      -2.4738      2.00000
    258      -2.4645      2.00000
    259      -2.4529      2.00000
    260      -2.4426      2.00000
    261      -2.3703      2.00000
    262      -2.3566      2.00000
    263      -2.3529      2.00000
    264      -2.3496      2.00000
    265      -2.3358      2.00000
    266      -2.3058      2.00000
    267      -2.2958      2.00000
    268      -2.2851      2.00000
    269      -2.2346      2.00000
    270      -2.2033      2.00000
    271      -2.2001      2.00000
    272      -2.1916      2.00000
    273      -2.1709      2.00000
    274      -2.1627      2.00000
    275      -2.1286      2.00000
    276      -1.9833      2.00000
    277      -1.8113      2.00000
    278      -1.6629      2.00000
    279      -1.3413      2.00000
    280      -1.2607      2.00000
    281      -1.0874      2.00000
    282      -1.0665      2.00000
    283      -1.0356      2.00000
    284      -1.0087      2.00000
    285      -0.9185      2.00000
    286      -0.8990      2.00000
    287      -0.8796      2.00000
    288      -0.8543      2.00000
    289      -0.8405      2.00000
    290      -0.8156      2.00000
    291      -0.7569      2.00000
    292      -0.7430      2.00000
    293      -0.7303      2.00000
    294      -0.7036      2.00000
    295      -0.6754      2.00000
    296      -0.6634      2.00000
    297      -0.6421      2.00000
    298      -0.6234      2.00000
    299      -0.6003      2.00000
    300      -0.5884      2.00000
    301      -0.5876      2.00000
    302      -0.5721      2.00000
    303      -0.5334      2.00000
    304      -0.5254      2.00000
    305      -0.5192      2.00000
    306      -0.5016      2.00000
    307      -0.4459      2.00000
    308      -0.4377      2.00000
    309      -0.4173      2.00000
    310      -0.4105      2.00000
    311      -0.3999      2.00000
    312      -0.3977      2.00000
    313      -0.3957      2.00000
    314      -0.3778      2.00000
    315      -0.3629      2.00000
    316      -0.3400      2.00000
    317      -0.3073      2.00000
    318      -0.2947      2.00000
    319      -0.2833      2.00000
    320      -0.2741      2.00000
    321      -0.2502      2.00000
    322      -0.2385      2.00000
    323      -0.2363      2.00000
    324      -0.2322      2.00000
    325      -0.1799      2.00000
    326      -0.1756      2.00000
    327      -0.1376      2.00000
    328      -0.1236      2.00000
    329      -0.1115      2.00000
    330      -0.0988      2.00000
    331      -0.0927      2.00000
    332      -0.0828      2.00000
    333      -0.0625      2.00000
    334      -0.0565      2.00000
    335      -0.0359      2.00000
    336       0.0050      2.00000
    337       0.0070      2.00000
    338       0.0297      2.00000
    339       0.0840      2.00000
    340       0.1061      2.00000
    341       0.1227      2.00000
    342       0.1259      2.00000
    343       0.1418      2.00000
    344       0.1567      2.00000
    345       0.1883      2.00000
    346       0.2119      2.00000
    347       0.2229      2.00000
    348       0.2396      2.00000
    349       0.2624      2.00000
    350       0.2654      2.00000
    351       0.2856      2.00000
    352       0.2877      2.00000
    353       0.2996      2.00000
    354       0.3139      2.00000
    355       0.3669      2.00000
    356       0.3692      2.00000
    357       0.3996      2.00000
    358       0.4109      2.00000
    359       0.4268      2.00000
    360       0.4298      2.00000
    361       0.4446      2.00000
    362       0.4494      2.00000
    363       0.5222      2.00000
    364       0.5244      2.00000
    365       0.5652      2.00000
    366       0.6442      2.00000
    367       0.6474      2.00000
    368       0.7728      2.00000
    369       0.7975      2.00000
    370       0.8762      2.00000
    371       0.8987      2.00000
    372       0.9058      2.00000
    373       0.9598      2.00000
    374       0.9957      2.00000
    375       1.0122      2.00000
    376       1.0242      2.00000
    377       1.0477      2.00000
    378       1.0574      2.00000
    379       1.0796      2.00000
    380       1.0945      2.00000
    381       1.1198      2.00000
    382       1.1253      2.00000
    383       1.1321      2.00000
    384       1.1542      2.00000
    385       1.1713      2.00000
    386       1.1828      2.00000
    387       1.2005      2.00000
    388       1.2192      2.00000
    389       1.2417      2.00000
    390       1.2494      2.00000
    391       1.2563      2.00000
    392       1.2719      2.00000
    393       1.2856      2.00000
    394       1.3016      2.00000
    395       1.3284      2.00000
    396       1.3469      2.00000
    397       1.3640      2.00000
    398       1.4030      2.00000
    399       1.4323      2.00000
    400       1.4414      2.00000
    401       1.4450      2.00000
    402       1.4576      2.00000
    403       1.4675      2.00000
    404       1.4754      2.00000
    405       1.4794      2.00000
    406       1.4969      2.00000
    407       1.5066      2.00000
    408       1.5554      2.00000
    409       1.5612      2.00000
    410       1.5722      2.00000
    411       1.5745      2.00000
    412       1.5863      2.00000
    413       1.5979      2.00000
    414       1.5996      2.00000
    415       1.6480      2.00000
    416       1.6553      2.00000
    417       1.6696      2.00000
    418       1.6959      2.00000
    419       1.7144      2.00000
    420       1.7369      2.00000
    421       1.7502      2.00000
    422       1.7755      2.00000
    423       1.7903      2.00000
    424       1.8177      2.00000
    425       1.8240      2.00000
    426       1.8774      2.00000
    427       1.9074      2.00000
    428       1.9106      2.00000
    429       1.9191      2.00000
    430       1.9864      2.00000
    431       1.9892      2.00000
    432       2.0037      2.00000
    433       6.7633      0.00000
    434       7.5468      0.00000
    435       7.7125      0.00000
    436       8.0884      0.00000
    437       8.1465      0.00000
    438       8.1579      0.00000
    439       8.1952      0.00000
    440       8.3798      0.00000
    441       8.4349      0.00000
    442       8.4906      0.00000
    443       8.5319      0.00000
    444       8.5557      0.00000
    445       8.5587      0.00000
    446       8.5763      0.00000
    447       8.5829      0.00000
    448       8.6172      0.00000
    449       8.6377      0.00000
    450       8.6779      0.00000
    451       8.7034      0.00000
    452       8.7323      0.00000
    453       8.7549      0.00000
    454       8.7633      0.00000
    455       8.8345      0.00000
    456       8.8474      0.00000
    457       8.8804      0.00000
    458       8.9104      0.00000
    459       8.9183      0.00000
    460       8.9321      0.00000
    461       8.9365      0.00000
    462       8.9482      0.00000
    463       8.9672      0.00000
    464       8.9778      0.00000
    465       8.9937      0.00000
    466       9.0092      0.00000
    467       9.0249      0.00000
    468       9.0507      0.00000
    469       9.0772      0.00000
    470       9.1316      0.00000
    471       9.1501      0.00000
    472       9.1596      0.00000
    473       9.1871      0.00000
    474       9.2035      0.00000
    475       9.2179      0.00000
    476       9.2330      0.00000
    477       9.2589      0.00000
    478       9.2646      0.00000
    479       9.2835      0.00000
    480       9.2916      0.00000
    481       9.2997      0.00000
    482       9.3131      0.00000
    483       9.3153      0.00000
    484       9.3344      0.00000
    485       9.3589      0.00000
    486       9.3787      0.00000
    487       9.4048      0.00000
    488       9.4387      0.00000
    489       9.4435      0.00000
    490       9.4566      0.00000
    491       9.4601      0.00000
    492       9.4802      0.00000
    493       9.4839      0.00000
    494       9.4997      0.00000
    495       9.5077      0.00000
    496       9.5203      0.00000
    497       9.5268      0.00000
    498       9.5427      0.00000
    499       9.5818      0.00000
    500       9.5933      0.00000
    501       9.6008      0.00000
    502       9.6232      0.00000
    503       9.6314      0.00000
    504       9.6428      0.00000
    505       9.6536      0.00000
    506       9.6731      0.00000
    507       9.6803      0.00000
    508       9.6984      0.00000
    509       9.7056      0.00000
    510       9.7303      0.00000
    511       9.7446      0.00000
    512       9.7547      0.00000
    513       9.7649      0.00000
    514       9.7721      0.00000
    515       9.7905      0.00000
    516       9.8105      0.00000
    517       9.8167      0.00000
    518       9.8335      0.00000
    519       9.8448      0.00000
    520       9.8525      0.00000
    521       9.8842      0.00000
    522       9.8873      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2745      2.00000
      2     -36.2531      2.00000
      3     -36.2199      2.00000
      4     -36.1893      2.00000
      5     -36.1393      2.00000
      6     -36.1214      2.00000
      7     -36.1158      2.00000
      8     -36.0429      2.00000
      9     -35.9848      2.00000
     10     -35.9255      2.00000
     11     -35.8512      2.00000
     12     -35.8238      2.00000
     13     -35.8200      2.00000
     14     -35.8043      2.00000
     15     -35.7686      2.00000
     16     -35.7335      2.00000
     17     -35.7034      2.00000
     18     -35.7014      2.00000
     19     -35.6959      2.00000
     20     -35.6895      2.00000
     21     -35.6523      2.00000
     22     -35.5672      2.00000
     23     -35.5614      2.00000
     24     -35.5509      2.00000
     25     -35.5152      2.00000
     26     -35.5088      2.00000
     27     -35.5011      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4358      2.00000
     31     -19.3182      2.00000
     32     -18.6610      2.00000
     33     -18.5176      2.00000
     34     -18.4717      2.00000
     35     -18.3895      2.00000
     36     -18.3320      2.00000
     37     -18.3181      2.00000
     38     -18.2683      2.00000
     39     -18.2280      2.00000
     40     -18.1893      2.00000
     41     -18.1196      2.00000
     42     -18.0978      2.00000
     43     -18.0577      2.00000
     44     -18.0380      2.00000
     45     -18.0115      2.00000
     46     -17.9991      2.00000
     47     -17.9760      2.00000
     48     -17.9097      2.00000
     49     -17.8578      2.00000
     50     -17.6331      2.00000
     51     -17.6034      2.00000
     52     -17.5420      2.00000
     53     -17.4734      2.00000
     54     -17.4593      2.00000
     55     -17.4464      2.00000
     56     -17.4221      2.00000
     57     -17.3879      2.00000
     58     -17.3616      2.00000
     59     -17.3404      2.00000
     60     -17.3188      2.00000
     61     -17.3073      2.00000
     62     -17.2982      2.00000
     63     -17.2848      2.00000
     64     -17.2571      2.00000
     65     -17.2403      2.00000
     66     -17.2136      2.00000
     67     -17.2095      2.00000
     68     -17.1936      2.00000
     69     -17.1837      2.00000
     70     -17.1716      2.00000
     71     -17.1653      2.00000
     72     -17.1475      2.00000
     73     -17.1221      2.00000
     74     -17.1149      2.00000
     75     -17.0984      2.00000
     76     -17.0945      2.00000
     77     -17.0781      2.00000
     78     -17.0676      2.00000
     79     -17.0587      2.00000
     80     -17.0504      2.00000
     81     -17.0377      2.00000
     82     -17.0271      2.00000
     83     -17.0202      2.00000
     84     -17.0165      2.00000
     85     -16.9900      2.00000
     86     -16.9785      2.00000
     87     -16.9763      2.00000
     88     -16.9599      2.00000
     89     -16.9544      2.00000
     90     -16.9390      2.00000
     91     -16.9368      2.00000
     92     -16.9279      2.00000
     93     -16.9143      2.00000
     94     -16.8927      2.00000
     95     -16.8897      2.00000
     96     -16.8818      2.00000
     97     -16.8724      2.00000
     98     -16.8584      2.00000
     99     -16.8561      2.00000
    100     -16.8427      2.00000
    101     -16.8272      2.00000
    102     -16.8184      2.00000
    103     -16.8116      2.00000
    104     -16.8017      2.00000
    105     -16.7929      2.00000
    106     -16.7797      2.00000
    107     -16.7707      2.00000
    108     -16.7680      2.00000
    109     -16.7534      2.00000
    110     -16.7449      2.00000
    111     -16.7410      2.00000
    112     -16.7265      2.00000
    113     -16.7201      2.00000
    114     -16.7099      2.00000
    115     -16.7052      2.00000
    116     -16.7017      2.00000
    117     -16.6911      2.00000
    118     -16.6789      2.00000
    119     -16.6653      2.00000
    120     -16.6416      2.00000
    121     -16.6324      2.00000
    122     -16.6237      2.00000
    123     -16.6066      2.00000
    124     -16.5915      2.00000
    125     -16.5910      2.00000
    126     -16.5845      2.00000
    127     -16.5781      2.00000
    128     -16.5632      2.00000
    129     -16.5514      2.00000
    130     -16.5504      2.00000
    131     -16.5372      2.00000
    132     -16.5018      2.00000
    133     -16.4766      2.00000
    134     -16.4510      2.00000
    135     -16.4397      2.00000
    136     -16.4132      2.00000
    137     -16.4005      2.00000
    138     -16.3714      2.00000
    139     -16.3481      2.00000
    140     -15.7413      2.00000
    141     -15.6793      2.00000
    142     -15.6384      2.00000
    143     -15.6122      2.00000
    144     -15.5346      2.00000
    145     -15.4948      2.00000
    146     -15.4777      2.00000
    147     -15.4576      2.00000
    148     -15.4314      2.00000
    149     -15.4041      2.00000
    150     -15.3766      2.00000
    151     -15.3700      2.00000
    152     -15.3620      2.00000
    153     -15.3474      2.00000
    154     -15.3321      2.00000
    155     -15.3123      2.00000
    156     -15.2981      2.00000
    157     -15.2872      2.00000
    158     -15.2468      2.00000
    159     -15.2307      2.00000
    160     -15.2205      2.00000
    161     -15.2097      2.00000
    162     -15.1961      2.00000
    163     -15.1874      2.00000
    164     -15.1806      2.00000
    165     -15.1761      2.00000
    166     -15.1657      2.00000
    167     -15.1475      2.00000
    168     -15.1384      2.00000
    169     -15.1198      2.00000
    170     -15.0957      2.00000
    171     -15.0773      2.00000
    172     -15.0757      2.00000
    173     -15.0554      2.00000
    174     -15.0455      2.00000
    175     -15.0360      2.00000
    176     -15.0182      2.00000
    177     -15.0080      2.00000
    178     -14.9873      2.00000
    179     -14.9782      2.00000
    180     -14.9599      2.00000
    181     -14.9332      2.00000
    182     -14.9211      2.00000
    183     -14.9179      2.00000
    184     -14.8989      2.00000
    185     -14.8870      2.00000
    186     -14.8696      2.00000
    187     -14.8577      2.00000
    188     -14.8456      2.00000
    189     -14.8279      2.00000
    190     -14.8001      2.00000
    191     -14.7749      2.00000
    192     -14.7614      2.00000
    193     -14.7399      2.00000
    194     -14.7218      2.00000
    195     -14.6539      2.00000
    196     -14.5844      2.00000
    197     -14.5283      2.00000
    198     -14.4624      2.00000
    199      -7.1971      2.00000
    200      -5.4135      2.00000
    201      -5.2951      2.00000
    202      -5.2122      2.00000
    203      -5.1000      2.00000
    204      -5.0694      2.00000
    205      -5.0042      2.00000
    206      -4.9805      2.00000
    207      -4.9649      2.00000
    208      -4.9323      2.00000
    209      -4.8839      2.00000
    210      -4.8044      2.00000
    211      -4.7947      2.00000
    212      -4.7511      2.00000
    213      -4.7043      2.00000
    214      -4.6800      2.00000
    215      -4.6624      2.00000
    216      -4.6071      2.00000
    217      -4.5400      2.00000
    218      -3.7657      2.00000
    219      -3.4199      2.00000
    220      -3.3935      2.00000
    221      -3.2765      2.00000
    222      -3.2012      2.00000
    223      -3.1351      2.00000
    224      -3.1116      2.00000
    225      -3.0942      2.00000
    226      -3.0716      2.00000
    227      -3.0555      2.00000
    228      -3.0130      2.00000
    229      -2.9870      2.00000
    230      -2.9643      2.00000
    231      -2.9588      2.00000
    232      -2.9288      2.00000
    233      -2.9229      2.00000
    234      -2.8992      2.00000
    235      -2.8592      2.00000
    236      -2.8025      2.00000
    237      -2.7908      2.00000
    238      -2.7758      2.00000
    239      -2.7694      2.00000
    240      -2.7555      2.00000
    241      -2.7373      2.00000
    242      -2.7325      2.00000
    243      -2.7185      2.00000
    244      -2.6991      2.00000
    245      -2.6855      2.00000
    246      -2.6691      2.00000
    247      -2.6505      2.00000
    248      -2.6371      2.00000
    249      -2.6283      2.00000
    250      -2.5918      2.00000
    251      -2.5902      2.00000
    252      -2.5753      2.00000
    253      -2.5596      2.00000
    254      -2.5397      2.00000
    255      -2.5161      2.00000
    256      -2.4947      2.00000
    257      -2.4845      2.00000
    258      -2.4575      2.00000
    259      -2.4464      2.00000
    260      -2.4027      2.00000
    261      -2.3830      2.00000
    262      -2.3721      2.00000
    263      -2.3459      2.00000
    264      -2.3342      2.00000
    265      -2.2829      2.00000
    266      -2.2703      2.00000
    267      -2.2355      2.00000
    268      -2.2239      2.00000
    269      -2.1990      2.00000
    270      -2.1767      2.00000
    271      -2.1515      2.00000
    272      -2.1327      2.00000
    273      -2.1212      2.00000
    274      -2.0923      2.00000
    275      -2.0555      2.00000
    276      -1.9766      2.00000
    277      -1.8135      2.00000
    278      -1.6578      2.00000
    279      -1.2010      2.00000
    280      -1.1480      2.00000
    281      -1.0733      2.00000
    282      -1.0553      2.00000
    283      -0.9767      2.00000
    284      -0.9702      2.00000
    285      -0.9462      2.00000
    286      -0.8627      2.00000
    287      -0.8389      2.00000
    288      -0.8212      2.00000
    289      -0.7956      2.00000
    290      -0.7772      2.00000
    291      -0.7485      2.00000
    292      -0.7350      2.00000
    293      -0.7210      2.00000
    294      -0.7042      2.00000
    295      -0.6919      2.00000
    296      -0.6713      2.00000
    297      -0.6560      2.00000
    298      -0.6404      2.00000
    299      -0.6121      2.00000
    300      -0.6048      2.00000
    301      -0.5969      2.00000
    302      -0.5638      2.00000
    303      -0.5494      2.00000
    304      -0.5397      2.00000
    305      -0.4977      2.00000
    306      -0.4911      2.00000
    307      -0.4692      2.00000
    308      -0.4537      2.00000
    309      -0.4376      2.00000
    310      -0.4221      2.00000
    311      -0.3932      2.00000
    312      -0.3701      2.00000
    313      -0.3639      2.00000
    314      -0.3551      2.00000
    315      -0.3421      2.00000
    316      -0.3333      2.00000
    317      -0.3058      2.00000
    318      -0.2999      2.00000
    319      -0.2906      2.00000
    320      -0.2850      2.00000
    321      -0.2611      2.00000
    322      -0.2360      2.00000
    323      -0.2258      2.00000
    324      -0.2245      2.00000
    325      -0.2094      2.00000
    326      -0.1929      2.00000
    327      -0.1777      2.00000
    328      -0.1488      2.00000
    329      -0.1453      2.00000
    330      -0.1263      2.00000
    331      -0.1185      2.00000
    332      -0.1081      2.00000
    333      -0.0694      2.00000
    334      -0.0608      2.00000
    335      -0.0458      2.00000
    336      -0.0039      2.00000
    337       0.0123      2.00000
    338       0.0160      2.00000
    339       0.0422      2.00000
    340       0.0498      2.00000
    341       0.0648      2.00000
    342       0.0880      2.00000
    343       0.0982      2.00000
    344       0.1263      2.00000
    345       0.1589      2.00000
    346       0.1727      2.00000
    347       0.2006      2.00000
    348       0.2198      2.00000
    349       0.2311      2.00000
    350       0.2456      2.00000
    351       0.2543      2.00000
    352       0.2819      2.00000
    353       0.3022      2.00000
    354       0.3333      2.00000
    355       0.3448      2.00000
    356       0.3751      2.00000
    357       0.4114      2.00000
    358       0.4255      2.00000
    359       0.4572      2.00000
    360       0.4719      2.00000
    361       0.4884      2.00000
    362       0.5290      2.00000
    363       0.5512      2.00000
    364       0.5638      2.00000
    365       0.6450      2.00000
    366       0.6771      2.00000
    367       0.6966      2.00000
    368       0.7172      2.00000
    369       0.7390      2.00000
    370       0.8020      2.00000
    371       0.8643      2.00000
    372       0.9055      2.00000
    373       0.9512      2.00000
    374       0.9781      2.00000
    375       1.0013      2.00000
    376       1.0349      2.00000
    377       1.0703      2.00000
    378       1.0864      2.00000
    379       1.1034      2.00000
    380       1.1132      2.00000
    381       1.1323      2.00000
    382       1.1619      2.00000
    383       1.1735      2.00000
    384       1.1776      2.00000
    385       1.2153      2.00000
    386       1.2251      2.00000
    387       1.2380      2.00000
    388       1.2485      2.00000
    389       1.2555      2.00000
    390       1.2632      2.00000
    391       1.2912      2.00000
    392       1.2989      2.00000
    393       1.3117      2.00000
    394       1.3152      2.00000
    395       1.3358      2.00000
    396       1.3572      2.00000
    397       1.3665      2.00000
    398       1.3935      2.00000
    399       1.3975      2.00000
    400       1.4151      2.00000
    401       1.4374      2.00000
    402       1.4403      2.00000
    403       1.4650      2.00000
    404       1.4722      2.00000
    405       1.4747      2.00000
    406       1.4917      2.00000
    407       1.5077      2.00000
    408       1.5146      2.00000
    409       1.5224      2.00000
    410       1.5390      2.00000
    411       1.5539      2.00000
    412       1.5702      2.00000
    413       1.5903      2.00000
    414       1.6018      2.00000
    415       1.6168      2.00000
    416       1.6228      2.00000
    417       1.6470      2.00000
    418       1.6598      2.00000
    419       1.6891      2.00000
    420       1.7049      2.00000
    421       1.7153      2.00000
    422       1.7371      2.00000
    423       1.7633      2.00000
    424       1.7774      2.00000
    425       1.7918      2.00000
    426       1.8085      2.00000
    427       1.8339      2.00000
    428       1.8780      2.00000
    429       1.9298      2.00000
    430       1.9612      2.00000
    431       1.9919      2.00000
    432       2.0399      2.00000
    433       7.1440      0.00000
    434       7.9084      0.00000
    435       7.9775      0.00000
    436       8.0659      0.00000
    437       8.1056      0.00000
    438       8.1795      0.00000
    439       8.2375      0.00000
    440       8.2944      0.00000
    441       8.3830      0.00000
    442       8.4585      0.00000
    443       8.4799      0.00000
    444       8.4928      0.00000
    445       8.5397      0.00000
    446       8.5659      0.00000
    447       8.5962      0.00000
    448       8.6032      0.00000
    449       8.6484      0.00000
    450       8.6839      0.00000
    451       8.7131      0.00000
    452       8.7278      0.00000
    453       8.7551      0.00000
    454       8.7966      0.00000
    455       8.8196      0.00000
    456       8.8295      0.00000
    457       8.8611      0.00000
    458       8.8781      0.00000
    459       8.8980      0.00000
    460       8.9111      0.00000
    461       8.9469      0.00000
    462       8.9736      0.00000
    463       9.0032      0.00000
    464       9.0141      0.00000
    465       9.0238      0.00000
    466       9.0295      0.00000
    467       9.0892      0.00000
    468       9.0910      0.00000
    469       9.1176      0.00000
    470       9.1289      0.00000
    471       9.1464      0.00000
    472       9.1665      0.00000
    473       9.1771      0.00000
    474       9.1966      0.00000
    475       9.2047      0.00000
    476       9.2199      0.00000
    477       9.2293      0.00000
    478       9.2550      0.00000
    479       9.2662      0.00000
    480       9.2762      0.00000
    481       9.2919      0.00000
    482       9.3119      0.00000
    483       9.3196      0.00000
    484       9.3353      0.00000
    485       9.3594      0.00000
    486       9.3666      0.00000
    487       9.3806      0.00000
    488       9.3960      0.00000
    489       9.3988      0.00000
    490       9.4102      0.00000
    491       9.4182      0.00000
    492       9.4427      0.00000
    493       9.4576      0.00000
    494       9.4631      0.00000
    495       9.4846      0.00000
    496       9.5149      0.00000
    497       9.5221      0.00000
    498       9.5380      0.00000
    499       9.5462      0.00000
    500       9.5605      0.00000
    501       9.5710      0.00000
    502       9.5890      0.00000
    503       9.6043      0.00000
    504       9.6080      0.00000
    505       9.6144      0.00000
    506       9.6369      0.00000
    507       9.6494      0.00000
    508       9.6662      0.00000
    509       9.6776      0.00000
    510       9.6885      0.00000
    511       9.7057      0.00000
    512       9.7164      0.00000
    513       9.7278      0.00000
    514       9.7395      0.00000
    515       9.7641      0.00000
    516       9.7691      0.00000
    517       9.7957      0.00000
    518       9.8185      0.00000
    519       9.8250      0.00000
    520       9.8297      0.00000
    521       9.8477      0.00000
    522       9.8831      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2745      2.00000
      2     -36.2531      2.00000
      3     -36.2199      2.00000
      4     -36.1893      2.00000
      5     -36.1393      2.00000
      6     -36.1214      2.00000
      7     -36.1158      2.00000
      8     -36.0429      2.00000
      9     -35.9848      2.00000
     10     -35.9255      2.00000
     11     -35.8512      2.00000
     12     -35.8238      2.00000
     13     -35.8200      2.00000
     14     -35.8043      2.00000
     15     -35.7686      2.00000
     16     -35.7335      2.00000
     17     -35.7034      2.00000
     18     -35.7014      2.00000
     19     -35.6959      2.00000
     20     -35.6895      2.00000
     21     -35.6522      2.00000
     22     -35.5672      2.00000
     23     -35.5614      2.00000
     24     -35.5509      2.00000
     25     -35.5152      2.00000
     26     -35.5088      2.00000
     27     -35.5011      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4358      2.00000
     31     -19.3174      2.00000
     32     -18.6560      2.00000
     33     -18.5461      2.00000
     34     -18.4507      2.00000
     35     -18.3744      2.00000
     36     -18.3439      2.00000
     37     -18.3351      2.00000
     38     -18.2515      2.00000
     39     -18.2295      2.00000
     40     -18.1906      2.00000
     41     -18.1270      2.00000
     42     -18.0982      2.00000
     43     -18.0501      2.00000
     44     -18.0313      2.00000
     45     -18.0127      2.00000
     46     -17.9947      2.00000
     47     -17.9796      2.00000
     48     -17.9216      2.00000
     49     -17.8528      2.00000
     50     -17.6244      2.00000
     51     -17.6037      2.00000
     52     -17.5378      2.00000
     53     -17.4693      2.00000
     54     -17.4605      2.00000
     55     -17.4408      2.00000
     56     -17.4259      2.00000
     57     -17.3886      2.00000
     58     -17.3694      2.00000
     59     -17.3370      2.00000
     60     -17.3206      2.00000
     61     -17.3089      2.00000
     62     -17.3050      2.00000
     63     -17.2758      2.00000
     64     -17.2595      2.00000
     65     -17.2404      2.00000
     66     -17.2215      2.00000
     67     -17.2074      2.00000
     68     -17.1941      2.00000
     69     -17.1898      2.00000
     70     -17.1807      2.00000
     71     -17.1642      2.00000
     72     -17.1345      2.00000
     73     -17.1175      2.00000
     74     -17.1072      2.00000
     75     -17.1030      2.00000
     76     -17.0916      2.00000
     77     -17.0790      2.00000
     78     -17.0690      2.00000
     79     -17.0623      2.00000
     80     -17.0510      2.00000
     81     -17.0419      2.00000
     82     -17.0246      2.00000
     83     -17.0132      2.00000
     84     -17.0097      2.00000
     85     -16.9932      2.00000
     86     -16.9835      2.00000
     87     -16.9806      2.00000
     88     -16.9714      2.00000
     89     -16.9600      2.00000
     90     -16.9554      2.00000
     91     -16.9388      2.00000
     92     -16.9289      2.00000
     93     -16.9022      2.00000
     94     -16.8887      2.00000
     95     -16.8823      2.00000
     96     -16.8781      2.00000
     97     -16.8683      2.00000
     98     -16.8587      2.00000
     99     -16.8482      2.00000
    100     -16.8391      2.00000
    101     -16.8300      2.00000
    102     -16.8170      2.00000
    103     -16.8066      2.00000
    104     -16.8012      2.00000
    105     -16.7942      2.00000
    106     -16.7837      2.00000
    107     -16.7795      2.00000
    108     -16.7659      2.00000
    109     -16.7560      2.00000
    110     -16.7552      2.00000
    111     -16.7452      2.00000
    112     -16.7364      2.00000
    113     -16.7154      2.00000
    114     -16.7075      2.00000
    115     -16.7062      2.00000
    116     -16.7009      2.00000
    117     -16.6891      2.00000
    118     -16.6725      2.00000
    119     -16.6626      2.00000
    120     -16.6389      2.00000
    121     -16.6320      2.00000
    122     -16.6245      2.00000
    123     -16.6068      2.00000
    124     -16.5939      2.00000
    125     -16.5881      2.00000
    126     -16.5831      2.00000
    127     -16.5773      2.00000
    128     -16.5618      2.00000
    129     -16.5532      2.00000
    130     -16.5488      2.00000
    131     -16.5357      2.00000
    132     -16.4996      2.00000
    133     -16.4777      2.00000
    134     -16.4547      2.00000
    135     -16.4401      2.00000
    136     -16.4096      2.00000
    137     -16.4008      2.00000
    138     -16.3758      2.00000
    139     -16.3452      2.00000
    140     -15.7233      2.00000
    141     -15.6851      2.00000
    142     -15.6249      2.00000
    143     -15.6177      2.00000
    144     -15.5356      2.00000
    145     -15.5014      2.00000
    146     -15.4925      2.00000
    147     -15.4511      2.00000
    148     -15.4256      2.00000
    149     -15.4013      2.00000
    150     -15.3853      2.00000
    151     -15.3744      2.00000
    152     -15.3643      2.00000
    153     -15.3490      2.00000
    154     -15.3322      2.00000
    155     -15.3190      2.00000
    156     -15.2955      2.00000
    157     -15.2827      2.00000
    158     -15.2488      2.00000
    159     -15.2387      2.00000
    160     -15.2183      2.00000
    161     -15.2015      2.00000
    162     -15.1936      2.00000
    163     -15.1841      2.00000
    164     -15.1832      2.00000
    165     -15.1746      2.00000
    166     -15.1602      2.00000
    167     -15.1533      2.00000
    168     -15.1395      2.00000
    169     -15.1142      2.00000
    170     -15.1011      2.00000
    171     -15.0897      2.00000
    172     -15.0723      2.00000
    173     -15.0559      2.00000
    174     -15.0477      2.00000
    175     -15.0328      2.00000
    176     -15.0095      2.00000
    177     -15.0002      2.00000
    178     -14.9903      2.00000
    179     -14.9760      2.00000
    180     -14.9566      2.00000
    181     -14.9376      2.00000
    182     -14.9243      2.00000
    183     -14.9122      2.00000
    184     -14.9012      2.00000
    185     -14.8935      2.00000
    186     -14.8675      2.00000
    187     -14.8579      2.00000
    188     -14.8430      2.00000
    189     -14.8343      2.00000
    190     -14.7944      2.00000
    191     -14.7717      2.00000
    192     -14.7655      2.00000
    193     -14.7404      2.00000
    194     -14.7215      2.00000
    195     -14.6545      2.00000
    196     -14.5852      2.00000
    197     -14.5280      2.00000
    198     -14.4624      2.00000
    199      -7.1969      2.00000
    200      -5.3905      2.00000
    201      -5.2869      2.00000
    202      -5.2524      2.00000
    203      -5.1073      2.00000
    204      -5.0635      2.00000
    205      -5.0095      2.00000
    206      -4.9699      2.00000
    207      -4.9527      2.00000
    208      -4.9392      2.00000
    209      -4.8869      2.00000
    210      -4.8035      2.00000
    211      -4.7940      2.00000
    212      -4.7486      2.00000
    213      -4.7002      2.00000
    214      -4.6782      2.00000
    215      -4.6657      2.00000
    216      -4.6099      2.00000
    217      -4.5404      2.00000
    218      -3.6911      2.00000
    219      -3.4954      2.00000
    220      -3.3778      2.00000
    221      -3.2666      2.00000
    222      -3.2387      2.00000
    223      -3.1351      2.00000
    224      -3.1219      2.00000
    225      -3.0951      2.00000
    226      -3.0616      2.00000
    227      -3.0485      2.00000
    228      -3.0109      2.00000
    229      -2.9907      2.00000
    230      -2.9693      2.00000
    231      -2.9678      2.00000
    232      -2.9607      2.00000
    233      -2.9107      2.00000
    234      -2.8933      2.00000
    235      -2.8783      2.00000
    236      -2.8011      2.00000
    237      -2.7948      2.00000
    238      -2.7842      2.00000
    239      -2.7471      2.00000
    240      -2.7433      2.00000
    241      -2.7278      2.00000
    242      -2.7186      2.00000
    243      -2.7119      2.00000
    244      -2.7018      2.00000
    245      -2.6900      2.00000
    246      -2.6806      2.00000
    247      -2.6611      2.00000
    248      -2.6451      2.00000
    249      -2.6219      2.00000
    250      -2.6085      2.00000
    251      -2.5940      2.00000
    252      -2.5601      2.00000
    253      -2.5501      2.00000
    254      -2.5434      2.00000
    255      -2.5169      2.00000
    256      -2.4977      2.00000
    257      -2.4791      2.00000
    258      -2.4555      2.00000
    259      -2.4443      2.00000
    260      -2.3989      2.00000
    261      -2.3908      2.00000
    262      -2.3770      2.00000
    263      -2.3386      2.00000
    264      -2.3347      2.00000
    265      -2.2955      2.00000
    266      -2.2727      2.00000
    267      -2.2271      2.00000
    268      -2.2183      2.00000
    269      -2.1871      2.00000
    270      -2.1797      2.00000
    271      -2.1507      2.00000
    272      -2.1298      2.00000
    273      -2.1071      2.00000
    274      -2.0915      2.00000
    275      -2.0568      2.00000
    276      -1.9769      2.00000
    277      -1.8001      2.00000
    278      -1.6573      2.00000
    279      -1.1979      2.00000
    280      -1.1506      2.00000
    281      -1.0792      2.00000
    282      -1.0583      2.00000
    283      -0.9901      2.00000
    284      -0.9486      2.00000
    285      -0.9332      2.00000
    286      -0.8919      2.00000
    287      -0.8504      2.00000
    288      -0.8174      2.00000
    289      -0.7952      2.00000
    290      -0.7767      2.00000
    291      -0.7430      2.00000
    292      -0.7291      2.00000
    293      -0.7181      2.00000
    294      -0.7062      2.00000
    295      -0.6829      2.00000
    296      -0.6608      2.00000
    297      -0.6467      2.00000
    298      -0.6387      2.00000
    299      -0.6273      2.00000
    300      -0.6148      2.00000
    301      -0.5850      2.00000
    302      -0.5610      2.00000
    303      -0.5390      2.00000
    304      -0.5350      2.00000
    305      -0.5315      2.00000
    306      -0.4854      2.00000
    307      -0.4730      2.00000
    308      -0.4615      2.00000
    309      -0.4431      2.00000
    310      -0.4293      2.00000
    311      -0.3943      2.00000
    312      -0.3899      2.00000
    313      -0.3680      2.00000
    314      -0.3557      2.00000
    315      -0.3398      2.00000
    316      -0.3197      2.00000
    317      -0.3113      2.00000
    318      -0.2978      2.00000
    319      -0.2884      2.00000
    320      -0.2672      2.00000
    321      -0.2628      2.00000
    322      -0.2332      2.00000
    323      -0.2310      2.00000
    324      -0.2238      2.00000
    325      -0.2067      2.00000
    326      -0.2006      2.00000
    327      -0.1725      2.00000
    328      -0.1545      2.00000
    329      -0.1395      2.00000
    330      -0.1285      2.00000
    331      -0.1136      2.00000
    332      -0.0968      2.00000
    333      -0.0678      2.00000
    334      -0.0555      2.00000
    335      -0.0278      2.00000
    336      -0.0084      2.00000
    337      -0.0025      2.00000
    338       0.0133      2.00000
    339       0.0354      2.00000
    340       0.0524      2.00000
    341       0.0635      2.00000
    342       0.0767      2.00000
    343       0.0949      2.00000
    344       0.1362      2.00000
    345       0.1663      2.00000
    346       0.1728      2.00000
    347       0.1914      2.00000
    348       0.2134      2.00000
    349       0.2280      2.00000
    350       0.2531      2.00000
    351       0.2539      2.00000
    352       0.2819      2.00000
    353       0.3044      2.00000
    354       0.3314      2.00000
    355       0.3411      2.00000
    356       0.3826      2.00000
    357       0.4061      2.00000
    358       0.4240      2.00000
    359       0.4502      2.00000
    360       0.4789      2.00000
    361       0.4868      2.00000
    362       0.5183      2.00000
    363       0.5521      2.00000
    364       0.5637      2.00000
    365       0.6413      2.00000
    366       0.6763      2.00000
    367       0.6943      2.00000
    368       0.7209      2.00000
    369       0.7376      2.00000
    370       0.8023      2.00000
    371       0.8795      2.00000
    372       0.9216      2.00000
    373       0.9522      2.00000
    374       0.9863      2.00000
    375       1.0174      2.00000
    376       1.0492      2.00000
    377       1.0662      2.00000
    378       1.0884      2.00000
    379       1.0931      2.00000
    380       1.1091      2.00000
    381       1.1175      2.00000
    382       1.1535      2.00000
    383       1.1727      2.00000
    384       1.1992      2.00000
    385       1.2071      2.00000
    386       1.2149      2.00000
    387       1.2334      2.00000
    388       1.2452      2.00000
    389       1.2526      2.00000
    390       1.2642      2.00000
    391       1.2794      2.00000
    392       1.2946      2.00000
    393       1.3181      2.00000
    394       1.3309      2.00000
    395       1.3476      2.00000
    396       1.3564      2.00000
    397       1.3752      2.00000
    398       1.3866      2.00000
    399       1.4025      2.00000
    400       1.4178      2.00000
    401       1.4395      2.00000
    402       1.4440      2.00000
    403       1.4470      2.00000
    404       1.4653      2.00000
    405       1.4778      2.00000
    406       1.4947      2.00000
    407       1.5026      2.00000
    408       1.5100      2.00000
    409       1.5184      2.00000
    410       1.5267      2.00000
    411       1.5541      2.00000
    412       1.5739      2.00000
    413       1.5962      2.00000
    414       1.6068      2.00000
    415       1.6174      2.00000
    416       1.6207      2.00000
    417       1.6414      2.00000
    418       1.6693      2.00000
    419       1.6863      2.00000
    420       1.7085      2.00000
    421       1.7198      2.00000
    422       1.7358      2.00000
    423       1.7550      2.00000
    424       1.7821      2.00000
    425       1.7999      2.00000
    426       1.8104      2.00000
    427       1.8318      2.00000
    428       1.8769      2.00000
    429       1.9290      2.00000
    430       1.9613      2.00000
    431       1.9925      2.00000
    432       2.0385      2.00000
    433       7.1472      0.00000
    434       7.8574      0.00000
    435       7.9801      0.00000
    436       8.0753      0.00000
    437       8.1087      0.00000
    438       8.1723      0.00000
    439       8.2569      0.00000
    440       8.2930      0.00000
    441       8.3924      0.00000
    442       8.4537      0.00000
    443       8.4708      0.00000
    444       8.4861      0.00000
    445       8.5275      0.00000
    446       8.5769      0.00000
    447       8.6187      0.00000
    448       8.6238      0.00000
    449       8.6577      0.00000
    450       8.6889      0.00000
    451       8.7278      0.00000
    452       8.7515      0.00000
    453       8.7652      0.00000
    454       8.7840      0.00000
    455       8.8139      0.00000
    456       8.8345      0.00000
    457       8.8709      0.00000
    458       8.8845      0.00000
    459       8.9112      0.00000
    460       8.9259      0.00000
    461       8.9401      0.00000
    462       8.9555      0.00000
    463       8.9943      0.00000
    464       9.0079      0.00000
    465       9.0262      0.00000
    466       9.0306      0.00000
    467       9.0601      0.00000
    468       9.0946      0.00000
    469       9.1090      0.00000
    470       9.1373      0.00000
    471       9.1458      0.00000
    472       9.1575      0.00000
    473       9.1679      0.00000
    474       9.1916      0.00000
    475       9.1958      0.00000
    476       9.2154      0.00000
    477       9.2252      0.00000
    478       9.2356      0.00000
    479       9.2646      0.00000
    480       9.2790      0.00000
    481       9.2944      0.00000
    482       9.3018      0.00000
    483       9.3219      0.00000
    484       9.3438      0.00000
    485       9.3528      0.00000
    486       9.3585      0.00000
    487       9.3694      0.00000
    488       9.3815      0.00000
    489       9.4068      0.00000
    490       9.4209      0.00000
    491       9.4291      0.00000
    492       9.4437      0.00000
    493       9.4586      0.00000
    494       9.4807      0.00000
    495       9.5011      0.00000
    496       9.5190      0.00000
    497       9.5247      0.00000
    498       9.5359      0.00000
    499       9.5425      0.00000
    500       9.5551      0.00000
    501       9.5729      0.00000
    502       9.5836      0.00000
    503       9.5984      0.00000
    504       9.6050      0.00000
    505       9.6188      0.00000
    506       9.6315      0.00000
    507       9.6484      0.00000
    508       9.6668      0.00000
    509       9.6695      0.00000
    510       9.6860      0.00000
    511       9.6930      0.00000
    512       9.7159      0.00000
    513       9.7319      0.00000
    514       9.7388      0.00000
    515       9.7449      0.00000
    516       9.7704      0.00000
    517       9.8140      0.00000
    518       9.8194      0.00000
    519       9.8304      0.00000
    520       9.8417      0.00000
    521       9.8612      0.00000
    522       9.8717      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2745      2.00000
      2     -36.2531      2.00000
      3     -36.2199      2.00000
      4     -36.1893      2.00000
      5     -36.1393      2.00000
      6     -36.1214      2.00000
      7     -36.1158      2.00000
      8     -36.0429      2.00000
      9     -35.9848      2.00000
     10     -35.9255      2.00000
     11     -35.8512      2.00000
     12     -35.8238      2.00000
     13     -35.8200      2.00000
     14     -35.8043      2.00000
     15     -35.7686      2.00000
     16     -35.7335      2.00000
     17     -35.7034      2.00000
     18     -35.7014      2.00000
     19     -35.6959      2.00000
     20     -35.6895      2.00000
     21     -35.6523      2.00000
     22     -35.5672      2.00000
     23     -35.5614      2.00000
     24     -35.5509      2.00000
     25     -35.5152      2.00000
     26     -35.5088      2.00000
     27     -35.5011      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4358      2.00000
     31     -19.3160      2.00000
     32     -18.6493      2.00000
     33     -18.5519      2.00000
     34     -18.4538      2.00000
     35     -18.3934      2.00000
     36     -18.3419      2.00000
     37     -18.3020      2.00000
     38     -18.2720      2.00000
     39     -18.2147      2.00000
     40     -18.2047      2.00000
     41     -18.1316      2.00000
     42     -18.0970      2.00000
     43     -18.0384      2.00000
     44     -18.0309      2.00000
     45     -18.0174      2.00000
     46     -18.0045      2.00000
     47     -17.9820      2.00000
     48     -17.9172      2.00000
     49     -17.8532      2.00000
     50     -17.6392      2.00000
     51     -17.5924      2.00000
     52     -17.4901      2.00000
     53     -17.4707      2.00000
     54     -17.4610      2.00000
     55     -17.4505      2.00000
     56     -17.4358      2.00000
     57     -17.3848      2.00000
     58     -17.3730      2.00000
     59     -17.3447      2.00000
     60     -17.3317      2.00000
     61     -17.3186      2.00000
     62     -17.2961      2.00000
     63     -17.2815      2.00000
     64     -17.2483      2.00000
     65     -17.2326      2.00000
     66     -17.2222      2.00000
     67     -17.2103      2.00000
     68     -17.1918      2.00000
     69     -17.1873      2.00000
     70     -17.1682      2.00000
     71     -17.1644      2.00000
     72     -17.1543      2.00000
     73     -17.1351      2.00000
     74     -17.1245      2.00000
     75     -17.1017      2.00000
     76     -17.0895      2.00000
     77     -17.0751      2.00000
     78     -17.0625      2.00000
     79     -17.0611      2.00000
     80     -17.0422      2.00000
     81     -17.0345      2.00000
     82     -17.0218      2.00000
     83     -17.0207      2.00000
     84     -16.9981      2.00000
     85     -16.9862      2.00000
     86     -16.9792      2.00000
     87     -16.9760      2.00000
     88     -16.9699      2.00000
     89     -16.9531      2.00000
     90     -16.9491      2.00000
     91     -16.9388      2.00000
     92     -16.9235      2.00000
     93     -16.9189      2.00000
     94     -16.9141      2.00000
     95     -16.8864      2.00000
     96     -16.8795      2.00000
     97     -16.8688      2.00000
     98     -16.8590      2.00000
     99     -16.8466      2.00000
    100     -16.8385      2.00000
    101     -16.8363      2.00000
    102     -16.8184      2.00000
    103     -16.8115      2.00000
    104     -16.7984      2.00000
    105     -16.7846      2.00000
    106     -16.7820      2.00000
    107     -16.7751      2.00000
    108     -16.7692      2.00000
    109     -16.7538      2.00000
    110     -16.7511      2.00000
    111     -16.7403      2.00000
    112     -16.7357      2.00000
    113     -16.7186      2.00000
    114     -16.7102      2.00000
    115     -16.7059      2.00000
    116     -16.6977      2.00000
    117     -16.6837      2.00000
    118     -16.6744      2.00000
    119     -16.6663      2.00000
    120     -16.6432      2.00000
    121     -16.6300      2.00000
    122     -16.6255      2.00000
    123     -16.6068      2.00000
    124     -16.5963      2.00000
    125     -16.5920      2.00000
    126     -16.5833      2.00000
    127     -16.5762      2.00000
    128     -16.5626      2.00000
    129     -16.5520      2.00000
    130     -16.5499      2.00000
    131     -16.5364      2.00000
    132     -16.4996      2.00000
    133     -16.4772      2.00000
    134     -16.4510      2.00000
    135     -16.4393      2.00000
    136     -16.4101      2.00000
    137     -16.4025      2.00000
    138     -16.3736      2.00000
    139     -16.3467      2.00000
    140     -15.7406      2.00000
    141     -15.6751      2.00000
    142     -15.6365      2.00000
    143     -15.5890      2.00000
    144     -15.5381      2.00000
    145     -15.4917      2.00000
    146     -15.4852      2.00000
    147     -15.4524      2.00000
    148     -15.4463      2.00000
    149     -15.4078      2.00000
    150     -15.3910      2.00000
    151     -15.3790      2.00000
    152     -15.3465      2.00000
    153     -15.3396      2.00000
    154     -15.3230      2.00000
    155     -15.3165      2.00000
    156     -15.3078      2.00000
    157     -15.2835      2.00000
    158     -15.2471      2.00000
    159     -15.2340      2.00000
    160     -15.2162      2.00000
    161     -15.2127      2.00000
    162     -15.2005      2.00000
    163     -15.1896      2.00000
    164     -15.1756      2.00000
    165     -15.1735      2.00000
    166     -15.1665      2.00000
    167     -15.1536      2.00000
    168     -15.1357      2.00000
    169     -15.1084      2.00000
    170     -15.0954      2.00000
    171     -15.0881      2.00000
    172     -15.0789      2.00000
    173     -15.0522      2.00000
    174     -15.0480      2.00000
    175     -15.0402      2.00000
    176     -15.0106      2.00000
    177     -15.0022      2.00000
    178     -14.9887      2.00000
    179     -14.9795      2.00000
    180     -14.9558      2.00000
    181     -14.9372      2.00000
    182     -14.9233      2.00000
    183     -14.9125      2.00000
    184     -14.8966      2.00000
    185     -14.8894      2.00000
    186     -14.8709      2.00000
    187     -14.8576      2.00000
    188     -14.8436      2.00000
    189     -14.8306      2.00000
    190     -14.7988      2.00000
    191     -14.7732      2.00000
    192     -14.7630      2.00000
    193     -14.7411      2.00000
    194     -14.7224      2.00000
    195     -14.6595      2.00000
    196     -14.5857      2.00000
    197     -14.5279      2.00000
    198     -14.4627      2.00000
    199      -7.1969      2.00000
    200      -5.4011      2.00000
    201      -5.3083      2.00000
    202      -5.2085      2.00000
    203      -5.1052      2.00000
    204      -5.0673      2.00000
    205      -4.9957      2.00000
    206      -4.9793      2.00000
    207      -4.9635      2.00000
    208      -4.9358      2.00000
    209      -4.8850      2.00000
    210      -4.8026      2.00000
    211      -4.7909      2.00000
    212      -4.7541      2.00000
    213      -4.7062      2.00000
    214      -4.6801      2.00000
    215      -4.6619      2.00000
    216      -4.6056      2.00000
    217      -4.5404      2.00000
    218      -3.6715      2.00000
    219      -3.4990      2.00000
    220      -3.3739      2.00000
    221      -3.2537      2.00000
    222      -3.2287      2.00000
    223      -3.1326      2.00000
    224      -3.1170      2.00000
    225      -3.0835      2.00000
    226      -3.0651      2.00000
    227      -3.0409      2.00000
    228      -3.0107      2.00000
    229      -2.9852      2.00000
    230      -2.9657      2.00000
    231      -2.9624      2.00000
    232      -2.9434      2.00000
    233      -2.9296      2.00000
    234      -2.8935      2.00000
    235      -2.8663      2.00000
    236      -2.8454      2.00000
    237      -2.8011      2.00000
    238      -2.7861      2.00000
    239      -2.7637      2.00000
    240      -2.7428      2.00000
    241      -2.7353      2.00000
    242      -2.7342      2.00000
    243      -2.7188      2.00000
    244      -2.7135      2.00000
    245      -2.6842      2.00000
    246      -2.6674      2.00000
    247      -2.6554      2.00000
    248      -2.6301      2.00000
    249      -2.6277      2.00000
    250      -2.6034      2.00000
    251      -2.5931      2.00000
    252      -2.5639      2.00000
    253      -2.5526      2.00000
    254      -2.5503      2.00000
    255      -2.5166      2.00000
    256      -2.4987      2.00000
    257      -2.4782      2.00000
    258      -2.4446      2.00000
    259      -2.4252      2.00000
    260      -2.4085      2.00000
    261      -2.3937      2.00000
    262      -2.3828      2.00000
    263      -2.3471      2.00000
    264      -2.3331      2.00000
    265      -2.2905      2.00000
    266      -2.2732      2.00000
    267      -2.2494      2.00000
    268      -2.2259      2.00000
    269      -2.2064      2.00000
    270      -2.1785      2.00000
    271      -2.1545      2.00000
    272      -2.1459      2.00000
    273      -2.1192      2.00000
    274      -2.0890      2.00000
    275      -2.0421      2.00000
    276      -1.9794      2.00000
    277      -1.8212      2.00000
    278      -1.6588      2.00000
    279      -1.2140      2.00000
    280      -1.1317      2.00000
    281      -1.0487      2.00000
    282      -1.0470      2.00000
    283      -0.9944      2.00000
    284      -0.9594      2.00000
    285      -0.9472      2.00000
    286      -0.8699      2.00000
    287      -0.8471      2.00000
    288      -0.8071      2.00000
    289      -0.7928      2.00000
    290      -0.7781      2.00000
    291      -0.7590      2.00000
    292      -0.7319      2.00000
    293      -0.7143      2.00000
    294      -0.7028      2.00000
    295      -0.6973      2.00000
    296      -0.6762      2.00000
    297      -0.6639      2.00000
    298      -0.6282      2.00000
    299      -0.6218      2.00000
    300      -0.6172      2.00000
    301      -0.6051      2.00000
    302      -0.5607      2.00000
    303      -0.5469      2.00000
    304      -0.5343      2.00000
    305      -0.5205      2.00000
    306      -0.4925      2.00000
    307      -0.4597      2.00000
    308      -0.4458      2.00000
    309      -0.4370      2.00000
    310      -0.4230      2.00000
    311      -0.3857      2.00000
    312      -0.3759      2.00000
    313      -0.3637      2.00000
    314      -0.3471      2.00000
    315      -0.3406      2.00000
    316      -0.3143      2.00000
    317      -0.3063      2.00000
    318      -0.3005      2.00000
    319      -0.2867      2.00000
    320      -0.2774      2.00000
    321      -0.2664      2.00000
    322      -0.2348      2.00000
    323      -0.2262      2.00000
    324      -0.2133      2.00000
    325      -0.2047      2.00000
    326      -0.1923      2.00000
    327      -0.1792      2.00000
    328      -0.1566      2.00000
    329      -0.1380      2.00000
    330      -0.1288      2.00000
    331      -0.1157      2.00000
    332      -0.1104      2.00000
    333      -0.0873      2.00000
    334      -0.0606      2.00000
    335      -0.0382      2.00000
    336      -0.0046      2.00000
    337       0.0040      2.00000
    338       0.0183      2.00000
    339       0.0502      2.00000
    340       0.0581      2.00000
    341       0.0682      2.00000
    342       0.0881      2.00000
    343       0.1015      2.00000
    344       0.1315      2.00000
    345       0.1537      2.00000
    346       0.1798      2.00000
    347       0.2094      2.00000
    348       0.2157      2.00000
    349       0.2185      2.00000
    350       0.2458      2.00000
    351       0.2576      2.00000
    352       0.2828      2.00000
    353       0.3019      2.00000
    354       0.3369      2.00000
    355       0.3444      2.00000
    356       0.3818      2.00000
    357       0.4103      2.00000
    358       0.4166      2.00000
    359       0.4467      2.00000
    360       0.4760      2.00000
    361       0.4949      2.00000
    362       0.5261      2.00000
    363       0.5472      2.00000
    364       0.5606      2.00000
    365       0.6438      2.00000
    366       0.6734      2.00000
    367       0.6978      2.00000
    368       0.7153      2.00000
    369       0.7206      2.00000
    370       0.8635      2.00000
    371       0.8833      2.00000
    372       0.9156      2.00000
    373       0.9540      2.00000
    374       0.9966      2.00000
    375       1.0196      2.00000
    376       1.0244      2.00000
    377       1.0659      2.00000
    378       1.0711      2.00000
    379       1.0802      2.00000
    380       1.1142      2.00000
    381       1.1281      2.00000
    382       1.1562      2.00000
    383       1.1726      2.00000
    384       1.1957      2.00000
    385       1.2092      2.00000
    386       1.2170      2.00000
    387       1.2310      2.00000
    388       1.2399      2.00000
    389       1.2516      2.00000
    390       1.2649      2.00000
    391       1.2804      2.00000
    392       1.2965      2.00000
    393       1.3114      2.00000
    394       1.3312      2.00000
    395       1.3527      2.00000
    396       1.3664      2.00000
    397       1.3780      2.00000
    398       1.3958      2.00000
    399       1.4055      2.00000
    400       1.4078      2.00000
    401       1.4182      2.00000
    402       1.4365      2.00000
    403       1.4373      2.00000
    404       1.4567      2.00000
    405       1.4745      2.00000
    406       1.4839      2.00000
    407       1.4965      2.00000
    408       1.5131      2.00000
    409       1.5233      2.00000
    410       1.5497      2.00000
    411       1.5595      2.00000
    412       1.5685      2.00000
    413       1.5989      2.00000
    414       1.6042      2.00000
    415       1.6144      2.00000
    416       1.6177      2.00000
    417       1.6537      2.00000
    418       1.6607      2.00000
    419       1.6889      2.00000
    420       1.7072      2.00000
    421       1.7148      2.00000
    422       1.7339      2.00000
    423       1.7608      2.00000
    424       1.7782      2.00000
    425       1.7987      2.00000
    426       1.8106      2.00000
    427       1.8336      2.00000
    428       1.8776      2.00000
    429       1.9300      2.00000
    430       1.9642      2.00000
    431       1.9909      2.00000
    432       2.0381      2.00000
    433       7.0970      0.00000
    434       7.9127      0.00000
    435       7.9620      0.00000
    436       8.0581      0.00000
    437       8.1006      0.00000
    438       8.1532      0.00000
    439       8.2743      0.00000
    440       8.3246      0.00000
    441       8.3947      0.00000
    442       8.4720      0.00000
    443       8.4927      0.00000
    444       8.5108      0.00000
    445       8.5489      0.00000
    446       8.5684      0.00000
    447       8.5911      0.00000
    448       8.6179      0.00000
    449       8.6476      0.00000
    450       8.6663      0.00000
    451       8.6789      0.00000
    452       8.7285      0.00000
    453       8.7496      0.00000
    454       8.7976      0.00000
    455       8.8242      0.00000
    456       8.8341      0.00000
    457       8.8624      0.00000
    458       8.8779      0.00000
    459       8.9020      0.00000
    460       8.9334      0.00000
    461       8.9583      0.00000
    462       8.9778      0.00000
    463       9.0038      0.00000
    464       9.0056      0.00000
    465       9.0195      0.00000
    466       9.0445      0.00000
    467       9.0634      0.00000
    468       9.0979      0.00000
    469       9.1072      0.00000
    470       9.1189      0.00000
    471       9.1438      0.00000
    472       9.1607      0.00000
    473       9.1744      0.00000
    474       9.1981      0.00000
    475       9.2101      0.00000
    476       9.2244      0.00000
    477       9.2271      0.00000
    478       9.2406      0.00000
    479       9.2511      0.00000
    480       9.2704      0.00000
    481       9.2813      0.00000
    482       9.2938      0.00000
    483       9.3275      0.00000
    484       9.3309      0.00000
    485       9.3492      0.00000
    486       9.3616      0.00000
    487       9.3664      0.00000
    488       9.3856      0.00000
    489       9.3992      0.00000
    490       9.4206      0.00000
    491       9.4245      0.00000
    492       9.4346      0.00000
    493       9.4688      0.00000
    494       9.4753      0.00000
    495       9.4957      0.00000
    496       9.5106      0.00000
    497       9.5254      0.00000
    498       9.5447      0.00000
    499       9.5537      0.00000
    500       9.5624      0.00000
    501       9.5773      0.00000
    502       9.5816      0.00000
    503       9.5996      0.00000
    504       9.6118      0.00000
    505       9.6189      0.00000
    506       9.6332      0.00000
    507       9.6538      0.00000
    508       9.6663      0.00000
    509       9.6877      0.00000
    510       9.7010      0.00000
    511       9.7090      0.00000
    512       9.7194      0.00000
    513       9.7237      0.00000
    514       9.7535      0.00000
    515       9.7636      0.00000
    516       9.7810      0.00000
    517       9.7962      0.00000
    518       9.8201      0.00000
    519       9.8343      0.00000
    520       9.8467      0.00000
    521       9.8570      0.00000
    522       9.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.33
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16921.57218-16793.55899-15840.86624    43.76900   -14.05544   -46.71179
  Hartree  5573.34705  5627.17324  6100.63177    18.29191     2.94312   -20.51266
  E(xc)   -4053.68639 -4053.13445 -4048.83590     0.18543    -0.21514    -0.10212
  Local   -1928.44385 -2088.85595 -3463.89008   -51.67823    -0.19613    60.86314
  n-local -2183.57229 -2182.72236 -2199.77855     1.44208     0.86609    -0.45127
  augment  1164.24419  1162.76654  1165.65040    -0.87291     0.60864     0.49417
  Kinetic 15137.13789 15112.85492 15073.15548   -15.54381     9.30077     6.01241
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.64209   -51.57356   -50.02963    -4.40652    -0.74809    -0.40812
  in kB     -47.56579   -50.43239   -48.92263    -4.30902    -0.73154    -0.39909
  external pressure =      -48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.382E+01 0.972E+02   -.113E+03 0.573E+01 -.124E+03   0.178E+02 -.955E+01 0.266E+02   0.246E-03 -.434E-03 -.133E-02
   0.101E+03 -.128E+01 0.107E+03   -.122E+03 0.871E+01 -.133E+03   0.204E+02 -.743E+01 0.264E+02   0.985E-04 -.365E-05 0.142E-03
   0.105E+03 0.251E+01 0.898E+02   -.123E+03 0.745E+01 -.115E+03   0.177E+02 -.996E+01 0.255E+02   -.216E-04 0.739E-03 0.719E-03
   -.896E+02 0.148E+01 -.968E+02   0.106E+03 -.128E+02 0.123E+03   -.162E+02 0.114E+02 -.265E+02   0.169E-03 0.129E-03 0.982E-04
   -.107E+03 -.348E+01 -.104E+03   0.126E+03 -.570E+01 0.131E+03   -.189E+02 0.918E+01 -.275E+02   -.229E-03 0.220E-03 0.151E-02
   -.887E+02 -.200E+01 -.104E+03   0.105E+03 -.855E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.374E-03 -.475E-03 -.105E-02
   -.501E+02 0.791E+02 0.971E+02   0.509E+02 -.990E+02 -.124E+03   -.879E+00 0.199E+02 0.266E+02   0.229E-03 0.399E-03 -.142E-02
   -.591E+02 0.825E+02 0.106E+03   0.632E+02 -.103E+03 -.133E+03   -.418E+01 0.209E+02 0.268E+02   -.171E-04 -.251E-03 -.140E-03
   -.570E+02 0.897E+02 0.858E+02   0.575E+02 -.110E+03 -.111E+03   -.517E+00 0.204E+02 0.250E+02   -.669E-03 -.809E-04 0.118E-02
   0.439E+02 -.733E+02 -.914E+02   -.423E+02 0.928E+02 0.118E+03   -.160E+01 -.195E+02 -.264E+02   -.191E-03 -.711E-04 -.115E-03
   0.658E+02 -.850E+02 -.103E+03   -.683E+02 0.106E+03 0.131E+03   0.240E+01 -.207E+02 -.274E+02   -.478E-04 -.376E-04 0.197E-02
   0.451E+02 -.755E+02 -.104E+03   -.444E+02 0.952E+02 0.131E+03   -.683E+00 -.197E+02 -.274E+02   0.242E-03 0.577E-03 -.104E-02
   -.421E+02 -.822E+02 0.977E+02   0.589E+02 0.922E+02 -.125E+03   -.168E+02 -.101E+02 0.269E+02   -.465E-03 0.211E-04 -.131E-02
   -.422E+02 -.849E+02 0.103E+03   0.597E+02 0.950E+02 -.130E+03   -.175E+02 -.102E+02 0.273E+02   0.817E-05 -.206E-03 0.180E-03
   -.460E+02 -.893E+02 0.969E+02   0.632E+02 0.991E+02 -.123E+03   -.172E+02 -.983E+01 0.258E+02   0.513E-03 -.582E-03 0.950E-03
   0.389E+02 0.734E+02 -.106E+03   -.559E+02 -.809E+02 0.134E+03   0.169E+02 0.746E+01 -.276E+02   -.782E-04 -.218E-03 -.191E-04
   0.491E+02 0.828E+02 -.965E+02   -.665E+02 -.923E+02 0.124E+03   0.174E+02 0.943E+01 -.275E+02   0.449E-03 0.930E-04 0.152E-02
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   -.668E-03 -.323E-04 -.102E-02
   -.915E+02 -.559E+01 0.991E+02   0.109E+03 -.341E+01 -.126E+03   -.175E+02 0.899E+01 0.272E+02   -.144E-03 0.230E-03 -.580E-03
   -.946E+02 -.482E+01 0.105E+03   0.111E+03 -.537E+01 -.134E+03   -.160E+02 0.102E+02 0.287E+02   0.517E-03 -.393E-03 0.622E-03
   -.929E+02 -.227E+01 0.984E+02   0.110E+03 -.734E+01 -.125E+03   -.172E+02 0.961E+01 0.263E+02   -.191E-03 0.245E-03 -.339E-03
   0.849E+02 -.578E+00 -.105E+03   -.101E+03 0.112E+02 0.132E+03   0.160E+02 -.106E+02 -.273E+02   -.280E-03 0.295E-03 -.522E-03
   0.880E+02 -.827E+01 -.867E+02   -.103E+03 0.196E+02 0.114E+03   0.146E+02 -.114E+02 -.272E+02   0.168E-03 -.227E-03 0.134E-02
   0.850E+02 0.402E+01 -.106E+03   -.101E+03 0.625E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   0.149E-05 0.374E-03 0.255E-03
   0.530E+02 -.790E+02 0.988E+02   -.535E+02 0.992E+02 -.126E+03   0.517E+00 -.201E+02 0.272E+02   -.163E-03 -.267E-03 -.592E-03
   0.585E+02 -.756E+02 0.104E+03   -.576E+02 0.948E+02 -.132E+03   -.885E+00 -.193E+02 0.283E+02   0.188E-03 0.469E-03 0.980E-03
   0.505E+02 -.794E+02 0.987E+02   -.505E+02 0.990E+02 -.125E+03   0.789E-01 -.196E+02 0.265E+02   -.658E-04 -.325E-03 -.332E-03
   -.437E+02 0.749E+02 -.104E+03   0.423E+02 -.942E+02 0.131E+03   0.140E+01 0.193E+02 -.272E+02   -.125E-03 -.278E-03 -.607E-03
   -.428E+02 0.809E+02 -.817E+02   0.397E+02 -.999E+02 0.108E+03   0.308E+01 0.190E+02 -.261E+02   0.317E-04 0.263E-03 0.915E-03
   -.464E+02 0.752E+02 -.105E+03   0.455E+02 -.949E+02 0.133E+03   0.956E+00 0.197E+02 -.282E+02   -.344E-03 -.148E-03 0.331E-03
   0.411E+02 0.847E+02 0.990E+02   -.577E+02 -.967E+02 -.126E+03   0.166E+02 0.120E+02 0.269E+02   0.342E-03 0.274E-04 -.377E-03
   0.479E+02 0.788E+02 0.104E+03   -.648E+02 -.898E+02 -.130E+03   0.169E+02 0.108E+02 0.261E+02   -.271E-03 -.717E-03 0.150E-02
   0.452E+02 0.821E+02 0.952E+02   -.624E+02 -.922E+02 -.121E+03   0.172E+02 0.101E+02 0.260E+02   0.839E-04 0.207E-04 -.467E-03
   -.440E+02 -.753E+02 -.104E+03   0.616E+02 0.843E+02 0.131E+03   -.176E+02 -.899E+01 -.270E+02   0.393E-03 0.906E-04 -.538E-03
   -.506E+02 -.644E+02 -.930E+02   0.679E+02 0.727E+02 0.118E+03   -.173E+02 -.828E+01 -.255E+02   0.642E-04 0.110E-03 0.151E-02
   -.423E+02 -.797E+02 -.104E+03   0.600E+02 0.894E+02 0.132E+03   -.177E+02 -.963E+01 -.280E+02   0.218E-03 -.222E-03 -.390E-04
   -.654E+02 -.238E+02 -.468E+01   0.911E+02 0.429E+02 0.501E+01   -.257E+02 -.191E+02 -.328E+00   0.801E-04 0.553E-04 -.196E-02
   -.728E+02 -.243E+02 0.202E+01   0.987E+02 0.440E+02 -.114E+01   -.258E+02 -.197E+02 -.859E+00   -.197E-03 -.168E-03 0.999E-03
   -.646E+02 -.242E+02 -.443E+01   0.905E+02 0.431E+02 0.499E+01   -.259E+02 -.189E+02 -.556E+00   -.154E-02 -.119E-02 0.103E-02
   0.635E+02 0.248E+02 0.120E+01   -.894E+02 -.437E+02 -.145E+01   0.259E+02 0.189E+02 0.248E+00   -.542E-03 -.416E-03 -.579E-03
   0.728E+02 0.242E+02 0.745E+01   -.973E+02 -.450E+02 -.822E+01   0.245E+02 0.208E+02 0.770E+00   0.308E-03 0.225E-03 0.235E-02
   0.635E+02 0.237E+02 -.143E+01   -.893E+02 -.429E+02 0.149E+01   0.257E+02 0.192E+02 -.591E-01   0.411E-03 0.189E-03 -.182E-02
   0.523E+02 -.413E+02 -.456E+01   -.817E+02 0.541E+02 0.467E+01   0.294E+02 -.128E+02 -.109E+00   -.683E-04 0.241E-04 -.197E-02
   0.550E+02 -.325E+02 0.236E+01   -.846E+02 0.455E+02 -.251E+01   0.296E+02 -.130E+02 0.168E+00   0.232E-04 0.150E-03 0.102E-02
   0.513E+02 -.463E+02 -.240E+01   -.806E+02 0.593E+02 0.301E+01   0.293E+02 -.130E+02 -.616E+00   0.176E-02 -.798E-03 0.944E-03
   -.520E+02 0.478E+02 -.922E-01   0.811E+02 -.605E+02 -.311E+00   -.291E+02 0.127E+02 0.401E+00   0.612E-03 -.289E-03 -.565E-03
   -.562E+02 0.250E+02 0.891E+01   0.869E+02 -.354E+02 -.958E+01   -.307E+02 0.103E+02 0.680E+00   0.210E-03 -.442E-03 0.238E-02
   -.528E+02 0.432E+02 -.167E+01   0.823E+02 -.559E+02 0.161E+01   -.295E+02 0.127E+02 0.669E-01   -.388E-03 0.187E-03 -.177E-02
   0.111E+02 0.662E+02 -.234E+00   -.736E+01 -.980E+02 0.170E-02   -.372E+01 0.318E+02 0.234E+00   -.161E-04 -.613E-04 -.199E-02
   -.239E+01 0.660E+02 0.114E+02   0.728E+01 -.978E+02 -.116E+02   -.484E+01 0.318E+02 0.212E+00   0.114E-03 0.237E-03 0.918E-03
   0.106E+02 0.688E+02 -.187E+01   -.696E+01 -.101E+03 0.205E+01   -.363E+01 0.318E+02 -.179E+00   -.330E-03 0.202E-02 0.979E-03
   -.892E+01 -.698E+02 -.872E+01   0.540E+01 0.102E+03 0.939E+01   0.352E+01 -.320E+02 -.665E+00   -.296E-04 0.549E-03 -.508E-03
   0.182E+01 -.655E+02 0.227E+01   -.800E+01 0.971E+02 -.242E+01   0.620E+01 -.316E+02 0.150E+00   0.115E-03 -.474E-03 0.230E-02
   -.103E+02 -.666E+02 -.418E+01   0.648E+01 0.985E+02 0.456E+01   0.379E+01 -.319E+02 -.376E+00   0.926E-04 -.360E-03 -.181E-02
   -.859E+02 0.127E+02 0.725E+00   0.114E+03 0.210E+01 -.166E+01   -.285E+02 -.148E+02 0.934E+00   0.113E-04 -.139E-03 -.134E-02
   -.834E+02 0.395E+01 0.289E+02   0.111E+03 0.114E+02 -.326E+02   -.280E+02 -.154E+02 0.375E+01   0.435E-03 0.352E-04 0.441E-03
   -.872E+02 0.132E+02 -.496E+00   0.116E+03 0.173E+01 -.194E+00   -.285E+02 -.149E+02 0.702E+00   0.305E-03 0.812E-03 0.896E-03
   0.847E+02 -.150E+02 -.142E+01   -.113E+03 0.179E+00 0.743E+00   0.286E+02 0.148E+02 0.690E+00   0.418E-04 0.314E-03 -.368E-03
   0.643E+02 0.536E+01 -.114E+02   -.903E+02 -.221E+02 0.133E+02   0.260E+02 0.167E+02 -.194E+01   -.392E-04 0.191E-03 0.146E-02
   0.856E+02 -.136E+02 0.107E+00   -.114E+03 -.120E+01 -.495E+00   0.284E+02 0.148E+02 0.395E+00   0.131E-03 -.261E-04 -.104E-02
   0.325E+02 -.803E+02 0.213E+01   -.595E+02 0.975E+02 -.320E+01   0.270E+02 -.172E+02 0.108E+01   0.960E-04 0.990E-04 -.132E-02
   0.379E+02 -.729E+02 0.140E+02   -.653E+02 0.898E+02 -.169E+02   0.273E+02 -.169E+02 0.285E+01   0.648E-04 0.120E-03 0.426E-03
   0.327E+02 -.833E+02 0.220E+01   -.598E+02 0.101E+03 -.320E+01   0.271E+02 -.174E+02 0.102E+01   -.912E-03 -.481E-04 0.936E-03
   -.337E+02 0.842E+02 -.789E+00   0.609E+02 -.102E+03 0.609E-01   -.272E+02 0.175E+02 0.746E+00   -.295E-03 -.209E-03 -.341E-03
   -.479E+02 0.578E+02 -.198E+01   0.758E+02 -.717E+02 0.340E+01   -.278E+02 0.140E+02 -.144E+01   -.404E-03 0.114E-03 0.148E-02
   -.312E+02 0.809E+02 -.282E+01   0.583E+02 -.981E+02 0.276E+01   -.270E+02 0.172E+02 0.684E-01   -.449E-05 0.206E-04 -.111E-02
   0.551E+02 0.678E+02 -.418E+01   -.565E+02 -.999E+02 0.389E+01   0.146E+01 0.321E+02 0.299E+00   -.113E-03 0.512E-04 -.126E-02
   0.656E+02 0.738E+02 0.574E+00   -.682E+02 -.106E+03 -.498E+00   0.251E+01 0.323E+02 -.462E-01   -.211E-03 0.233E-03 0.723E-03
   0.546E+02 0.669E+02 -.239E+01   -.561E+02 -.991E+02 0.245E+01   0.148E+01 0.321E+02 -.223E-01   0.528E-03 -.938E-03 0.875E-03
   -.529E+02 -.667E+02 0.959E+01   0.543E+02 0.985E+02 -.119E+02   -.141E+01 -.319E+02 0.235E+01   0.229E-03 -.185E-03 -.396E-03
   -.416E+02 -.590E+02 0.130E+02   0.412E+02 0.904E+02 -.142E+02   0.355E+00 -.314E+02 0.120E+01   0.774E-04 -.585E-03 0.137E-02
   -.547E+02 -.682E+02 0.216E+01   0.561E+02 0.100E+03 -.296E+01   -.139E+01 -.321E+02 0.797E+00   -.107E-03 -.119E-03 -.107E-02
   -.143E+00 0.262E+00 0.278E+02   0.205E+00 0.192E-01 -.607E+02   -.622E-01 -.281E+00 0.329E+02   0.128E-04 -.276E-04 -.518E-03
   -.220E+02 -.513E+02 0.135E+02   0.324E+02 0.754E+02 -.320E+02   -.103E+02 -.240E+02 0.183E+02   -.460E-04 0.604E-04 0.525E-03
   0.108E+01 0.196E+01 0.415E+02   -.128E+01 -.201E+01 -.745E+02   0.200E+00 0.478E-01 0.329E+02   -.284E-04 0.559E-04 0.175E-02
   0.784E+00 -.889E+00 0.229E+02   -.514E+00 0.198E+01 -.557E+02   -.274E+00 -.110E+01 0.329E+02   -.196E-04 -.904E-05 0.686E-03
   0.185E+02 0.399E+02 -.537E+01   -.355E+02 -.763E+02 -.225E+01   0.170E+02 0.365E+02 0.761E+01   0.460E-03 0.627E-03 -.153E-02
   0.363E-01 0.435E+00 0.312E+02   -.900E-01 -.376E+00 -.641E+02   0.535E-01 -.584E-01 0.329E+02   -.389E-04 0.364E-04 -.396E-03
   0.105E+03 0.448E+02 -.256E+01   -.104E+03 -.457E+02 0.260E+01   -.192E+01 0.825E+00 -.235E-01   -.494E-04 0.170E-03 -.351E-02
   0.101E+03 0.475E+02 0.656E+01   -.990E+02 -.476E+02 -.677E+01   -.237E+01 0.641E-01 0.197E+00   -.232E-03 0.851E-04 0.169E-02
   0.109E+03 0.487E+02 0.120E+02   -.107E+03 -.495E+02 -.113E+02   -.187E+01 0.757E+00 -.707E+00   0.133E-03 0.346E-03 0.191E-02
   -.108E+03 -.476E+02 -.573E+01   0.106E+03 0.484E+02 0.533E+01   0.198E+01 -.780E+00 0.405E+00   0.119E-03 -.194E-03 -.108E-02
   -.110E+03 -.557E+02 0.552E+01   0.107E+03 0.548E+02 -.507E+01   0.268E+01 0.864E+00 -.460E+00   -.206E-03 -.467E-03 0.405E-02
   -.108E+03 -.484E+02 0.840E+01   0.106E+03 0.492E+02 -.790E+01   0.198E+01 -.770E+00 -.498E+00   -.264E-03 -.991E-05 -.292E-02
   -.953E+02 0.700E+02 -.932E+00   0.950E+02 -.679E+02 0.967E+00   0.321E+00 -.212E+01 -.277E-01   -.126E-03 -.148E-03 -.367E-02
   -.909E+02 0.536E+02 0.646E+01   0.907E+02 -.518E+02 -.727E+01   0.177E+00 -.176E+01 0.778E+00   -.178E-03 0.250E-04 0.146E-02
   -.954E+02 0.734E+02 0.139E+02   0.953E+02 -.714E+02 -.132E+02   0.111E+00 -.204E+01 -.681E+00   -.365E-03 0.206E-03 0.202E-02
   0.891E+02 -.752E+02 -.570E+01   -.889E+02 0.730E+02 0.533E+01   -.201E+00 0.213E+01 0.370E+00   0.182E-04 0.137E-03 -.101E-02
   0.127E+03 -.654E+02 0.604E+01   -.124E+03 0.631E+02 -.575E+01   -.336E+01 0.230E+01 -.294E+00   0.401E-03 0.161E-03 0.382E-02
   0.954E+02 -.694E+02 0.628E+01   -.951E+02 0.673E+02 -.578E+01   -.310E+00 0.209E+01 -.492E+00   0.192E-03 -.249E-03 -.285E-02
   -.111E+02 -.118E+03 0.220E+00   0.943E+01 0.116E+03 -.133E+00   0.162E+01 0.134E+01 -.797E-01   0.175E-03 -.230E-04 -.359E-02
   0.143E+02 -.104E+03 0.483E+01   -.151E+02 0.103E+03 -.552E+01   0.747E+00 0.139E+01 0.667E+00   0.211E-03 -.104E-03 0.140E-02
   -.965E+01 -.118E+03 0.158E+02   0.800E+01 0.117E+03 -.151E+02   0.164E+01 0.118E+01 -.679E+00   0.130E-03 -.507E-03 0.205E-02
   0.147E+02 0.114E+03 -.119E+02   -.130E+02 -.112E+03 0.113E+02   -.175E+01 -.129E+01 0.583E+00   -.116E-03 0.373E-04 -.906E-03
   -.294E+02 0.128E+03 0.660E+01   0.287E+02 -.124E+03 -.651E+01   0.602E+00 -.364E+01 -.957E-01   -.317E-03 0.417E-03 0.397E-02
   0.121E+02 0.118E+03 0.630E+01   -.105E+02 -.117E+03 -.579E+01   -.164E+01 -.131E+01 -.494E+00   -.324E-04 0.261E-03 -.302E-02
   0.504E+00 0.439E+01 -.610E+02   -.176E+00 -.445E+01 0.605E+02   -.323E+00 0.470E-01 0.467E+00   -.127E-03 -.150E-03 0.545E-03
   -.961E+01 0.348E+01 -.436E+02   0.934E+01 -.351E+01 0.442E+02   0.280E+00 0.819E-02 -.597E+00   -.172E-04 -.205E-03 0.404E-02
   0.143E+01 0.116E+01 -.543E+02   -.138E+01 -.114E+01 0.546E+02   -.511E-01 -.229E-01 -.345E+00   -.183E-04 0.602E-05 -.436E-02
   0.313E+01 0.152E+02 0.396E+02   -.308E+01 -.148E+02 -.403E+02   -.715E-01 -.312E+00 0.741E+00   0.891E-05 0.695E-04 -.259E-05
   0.154E+01 -.547E+01 0.624E+02   -.179E+01 0.547E+01 -.616E+02   0.248E+00 -.246E-02 -.785E+00   0.106E-03 -.708E-05 0.424E-02
   -.362E+00 -.238E+00 0.499E+02   0.384E+00 0.235E+00 -.498E+02   -.228E-01 0.432E-02 -.493E-01   0.427E-04 -.149E-04 -.439E-02
   0.466E+01 0.151E+01 -.650E+02   -.453E+01 -.150E+01 0.648E+02   -.129E+00 -.116E-01 0.203E+00   -.233E-04 0.498E-05 -.222E-02
   0.707E+01 -.158E+02 -.455E+02   -.738E+01 0.155E+02 0.450E+02   0.288E+00 0.231E+00 0.465E+00   0.989E-04 -.153E-03 0.344E-02
   0.139E+01 0.134E+01 -.424E+02   -.136E+01 -.132E+01 0.434E+02   -.269E-01 -.206E-01 -.916E+00   0.199E-03 -.795E-05 -.119E-02
   -.605E+01 0.228E+01 0.410E+02   0.601E+01 -.229E+01 -.415E+02   0.321E-01 0.808E-02 0.445E+00   -.271E-04 -.585E-04 -.265E-02
   -.146E+02 0.240E+02 0.492E+02   0.146E+02 -.238E+02 -.501E+02   0.500E-01 -.241E+00 0.894E+00   -.139E-03 -.641E-05 0.318E-02
   -.232E+01 -.201E+01 0.630E+02   0.225E+01 0.201E+01 -.623E+02   0.701E-01 -.201E-02 -.650E+00   -.419E-04 -.667E-04 -.763E-03
   0.101E+02 0.409E+02 -.114E+01   -.111E+02 -.401E+02 0.128E+01   0.999E+00 -.758E+00 -.113E+00   -.387E-04 -.111E-03 -.184E-02
   0.723E+01 0.302E+02 0.130E+02   -.835E+01 -.297E+02 -.130E+02   0.115E+01 -.541E+00 -.527E-01   -.355E-04 -.256E-03 0.785E-03
   0.897E+01 0.419E+02 -.244E+01   -.992E+01 -.411E+02 0.301E+01   0.947E+00 -.767E+00 -.579E+00   0.445E-03 -.592E-03 0.102E-02
   -.724E+01 -.434E+02 -.111E+01   0.827E+01 0.426E+02 0.104E+01   -.102E+01 0.851E+00 0.740E-01   0.734E-04 -.384E-04 -.526E-03
   -.204E+02 -.398E+02 -.612E+00   0.222E+02 0.388E+02 0.503E+00   -.174E+01 0.106E+01 0.820E-01   -.167E-03 0.271E-03 0.217E-02
   -.968E+01 -.416E+02 -.152E+00   0.107E+02 0.409E+02 0.531E+00   -.102E+01 0.747E+00 -.356E+00   -.181E-03 0.505E-04 -.162E-02
   -.408E+02 -.130E+02 -.840E+00   0.406E+02 0.117E+02 0.982E+00   0.181E+00 0.130E+01 -.117E+00   0.106E-03 0.245E-04 -.181E-02
   -.390E+02 -.985E+01 0.918E+01   0.389E+02 0.873E+01 -.946E+01   0.465E-01 0.113E+01 0.265E+00   0.160E-03 0.413E-04 0.946E-03
   -.413E+02 -.130E+02 -.247E+01   0.410E+02 0.118E+02 0.315E+01   0.258E+00 0.119E+01 -.674E+00   0.303E-03 0.512E-03 0.923E-03
   0.420E+02 0.143E+02 0.139E+01   -.417E+02 -.131E+02 -.140E+01   -.277E+00 -.125E+01 0.141E-01   0.157E-04 0.124E-03 -.484E-03
   0.496E+02 0.451E+01 0.177E+01   -.495E+02 -.246E+01 -.172E+01   -.889E-01 -.201E+01 -.689E-01   0.695E-04 -.350E-03 0.194E-02
   0.414E+02 0.121E+02 -.824E+00   -.413E+02 -.109E+02 0.115E+01   -.145E+00 -.126E+01 -.307E+00   0.679E-04 -.232E-03 -.164E-02
   0.316E+02 -.280E+02 -.264E+01   -.305E+02 0.285E+02 0.279E+01   -.115E+01 -.490E+00 -.120E+00   -.775E-04 0.673E-04 -.184E-02
   0.290E+02 -.227E+02 0.123E+01   -.284E+02 0.230E+02 -.191E+01   -.604E+00 -.344E+00 0.695E+00   -.160E-03 0.737E-05 0.649E-03
   0.314E+02 -.319E+02 -.662E+00   -.302E+02 0.323E+02 0.124E+01   -.122E+01 -.421E+00 -.584E+00   -.600E-03 0.529E-04 0.101E-02
   -.306E+02 0.292E+02 -.881E+00   0.293E+02 -.298E+02 0.796E+00   0.128E+01 0.576E+00 0.988E-01   -.183E-03 -.123E-03 -.544E-03
   -.223E+02 0.220E+02 0.918E+01   0.215E+02 -.232E+02 -.847E+01   0.825E+00 0.112E+01 -.719E+00   -.940E-04 -.980E-04 0.204E-02
   -.318E+02 0.291E+02 -.946E+00   0.306E+02 -.296E+02 0.140E+01   0.118E+01 0.494E+00 -.427E+00   0.120E-03 0.196E-03 -.158E-02
   0.923E+00 0.157E+01 -.768E+02   -.101E+01 -.182E+01 0.846E+02   0.756E-01 0.240E+00 -.784E+01   0.181E-05 0.690E-05 -.316E-04
   -.913E+01 -.176E+02 -.708E+02   0.106E+02 0.206E+02 0.781E+02   -.139E+01 -.285E+01 -.745E+01   0.744E-04 0.150E-03 0.404E-03
   -.141E+00 0.730E-01 -.756E+02   0.155E+00 -.831E-01 0.835E+02   -.130E-01 0.788E-02 -.786E+01   -.347E-05 0.205E-05 -.435E-03
   0.128E+00 0.601E+00 -.755E+02   -.149E+00 -.665E+00 0.833E+02   0.186E-01 0.602E-01 -.787E+01   0.541E-05 0.106E-05 -.292E-03
   -.147E+02 -.290E+02 0.532E+02   0.168E+02 0.338E+02 -.591E+02   -.208E+01 -.467E+01 0.588E+01   0.105E-04 0.542E-05 0.337E-03
   -.152E+00 0.439E+00 -.749E+02   0.179E+00 -.471E+00 0.828E+02   -.287E-01 0.320E-01 -.784E+01   -.578E-05 0.519E-05 -.115E-04
   0.165E+02 0.330E+02 -.469E+02   -.188E+02 -.384E+02 0.516E+02   0.239E+01 0.561E+01 -.467E+01   0.107E-04 0.609E-04 0.195E-03
 -----------------------------------------------------------------------------------------------
   -.217E+01 -.954E+01 -.118E+03   -.121E-12 0.178E-12 0.206E-12   0.217E+01 0.955E+01 0.118E+03   0.629E-03 -.141E-02 0.419E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84556      0.70587      0.42537        -0.002798      0.003061     -0.006826
      2.67415      0.61762      7.41308         0.032544     -0.008831     -0.004303
      2.83372      0.68723     14.23910         0.025198     -0.001755      0.016584
      1.88874      7.54963      6.39347         0.013956     -0.004170     -0.008816
      2.02135      7.57557     13.26964         0.043416     -0.006535      0.004585
      1.88839      7.55933     20.20724        -0.001336      0.005039     -0.011544
      7.57321      2.12603      0.43782        -0.002568     -0.002887     -0.005066
      7.70225      2.07504      7.42133        -0.008736      0.024420      0.001716
      7.52073      2.11352     14.26557        -0.029919      0.019566      0.015212
     -2.64424      6.12648      6.35801        -0.018532      0.011125      0.000089
     -2.84794      6.21960     13.24630        -0.008338      0.015232     -0.005214
     -2.70645      6.14088     20.19570        -0.007054     -0.004997     -0.013232
      3.95532      5.47266      0.42092         0.002960     -0.001630     -0.007060
      3.96748      5.44395      7.33471        -0.021643     -0.058522     -0.005760
      3.93987      5.41988     14.23529        -0.011247     -0.045418     -0.001001
      0.84590      2.95168      6.42887        -0.006215     -0.029163      0.004071
      0.78871      2.72742     13.31657        -0.024931     -0.037254      0.039688
      0.83792      2.88856     20.21467         0.008811      0.006455     -0.003415
      1.94945      7.63320      3.89508        -0.005555     -0.010587     -0.009008
      1.88410      7.54128     10.77389         0.065283      0.017951      0.017358
      1.93211      7.59542     17.70596        -0.002889     -0.005112     -0.006368
      2.93200      0.74496      2.92777         0.002319     -0.006656     -0.006806
      2.98052      0.75257      9.89182         0.049580     -0.011885     -0.000546
      2.89226      0.70987     16.74162         0.007929     -0.016033      0.000966
     -2.72004      6.16816      3.85999         0.007001      0.000729     -0.005768
     -2.69387      6.15195     10.75912        -0.038888      0.022892      0.003233
     -2.73919      6.15114     17.69318         0.004113      0.002473     -0.008001
      7.47129      2.17102      2.93744         0.001257      0.003694     -0.004805
      7.37143      2.20236      9.89156        -0.041397      0.009412      0.000668
      7.45999      2.15671     16.76322        -0.000941      0.007255      0.004571
      0.84399      2.74707      3.92533        -0.012358     -0.004228     -0.002961
      0.76520      2.60373     10.85869        -0.023768     -0.164789      0.053790
      0.82326      2.81283     17.71508        -0.006288      0.000242      0.005437
      3.97261      5.42737      2.92300        -0.008069      0.002802     -0.006916
      3.95917      5.45599      9.84297         0.008731     -0.020010     -0.005317
      3.95813      5.41690     16.74158        -0.005769      0.019319     -0.009678
     -0.82659      4.03977      1.68941        -0.001368      0.001316      0.003157
     -0.83321      4.04309      8.67485        -0.002676      0.001637      0.025973
     -0.84643      4.01818     15.50235         0.013480      0.017965      0.004276
      5.64708      4.26940      5.10806         0.001370      0.008992     -0.003978
      5.64957      4.22781     12.00454         0.011996     -0.011552      0.005785
      5.62966      4.25252     18.94285        -0.006458     -0.000439     -0.003275
      1.72512      5.54896      1.68029        -0.002604     -0.002059      0.000800
      1.72341      5.56764      8.58779        -0.003645      0.006297      0.016323
      1.71365      5.52871     15.49683        -0.025421      0.003831     -0.007537
      3.07681      2.75801      5.15665        -0.015402     -0.008747     -0.002591
      3.04707      2.72359     12.04831        -0.022445     -0.060559      0.019792
      3.07037      2.75740     18.94183         0.003615     -0.001618      0.001590
     -0.84771      7.01369      1.65873         0.000691     -0.001982     -0.000040
     -0.86749      7.00405      8.59762         0.044387     -0.007611     -0.009514
     -0.87631      6.98455     15.47334         0.013281     -0.032727     -0.004216
      5.67453      1.31683      5.17495         0.003510     -0.011276      0.000356
      5.63527      1.25541     12.05665         0.025547      0.001792      0.005160
      5.64453      1.29018     18.95785        -0.001205      0.001991      0.001954
      5.04146      1.05172      1.61770        -0.000841     -0.000791      0.002328
      4.97447      1.05833      8.43084         0.023686      0.003566     -0.017372
      5.01834      1.02247     15.43969         0.005621     -0.011007      0.012354
     -0.23814      7.28385      5.10562        -0.000598     -0.007171      0.012580
     -0.18107      7.19284     12.13055         0.046377     -0.008922     -0.014235
     -0.24423      7.25161     18.92136        -0.002005     -0.002559      0.005053
      6.16493      3.85292      1.62090        -0.001035     -0.000532      0.003597
      6.17266      3.83735      8.46005        -0.006176      0.020531     -0.014749
      6.14592      3.84805     15.44745         0.001048      0.009105      0.023516
     -1.34302      4.43253      5.07018        -0.002855      0.002857      0.016661
     -1.37370      4.51621     12.11188         0.006220      0.033580     -0.018795
     -1.36403      4.44326     18.92754        -0.000841     -0.000033      0.003058
      3.16345      3.42307      1.65264         0.000602     -0.000215      0.005987
      3.13144      3.42624      8.60358        -0.040904     -0.023969      0.030609
      3.14489      3.39818     15.48282        -0.006717      0.001203      0.030300
      1.63257      4.87792      5.04384        -0.010088     -0.011390      0.020385
      1.53748      4.75846     12.00580        -0.030009     -0.078577     -0.044794
      1.62668      4.87831     18.90823         0.001356      0.003982      0.001409
      0.01456      0.01517      1.90630        -0.000336     -0.000052     -0.017451
      4.70184      8.13027      9.02667         0.032601      0.074141     -0.179569
      4.76828      8.27454     15.71520        -0.000530      0.003177      0.005429
      0.01678      0.00458      5.36476        -0.004515     -0.007994      0.003423
      9.52652     -0.00735     12.12957         0.061410      0.063492     -0.002934
      0.00651      0.00982     19.16844        -0.000214      0.000853     -0.016781
      1.20475      2.08736      1.66731         0.000779     -0.000953      0.007938
      1.12433      2.01780      8.58725        -0.023687     -0.069916     -0.007743
      1.19623      2.06748     15.55188         0.005602     -0.016087      0.020477
      3.58473      6.21813      5.08864        -0.003622     -0.012041      0.006508
      3.49997      6.03649     12.05582         0.000325     -0.023637     -0.005409
      3.58380      6.20979     18.95323         0.001350      0.000848      0.002304
      7.17318      0.01704      1.65790        -0.000534     -0.000545      0.003829
      7.11272      0.02058      8.54687        -0.009603      0.002986     -0.033633
      7.15961      0.00244     15.52389         0.011111      0.005458      0.001505
      2.39606      0.01974      5.08535        -0.000793     -0.000521      0.006659
      2.63395     -0.01700     12.04001         0.025347      0.017958     -0.000792
      2.39973      0.00760     18.95530        -0.000311     -0.001913      0.005684
     -3.56953      6.21537      1.64592        -0.000455     -0.000569      0.004176
     -3.46173      6.20058      8.49592        -0.045699     -0.009044     -0.020357
      5.96494      6.20946     15.51022        -0.008137      0.009982     -0.007154
     -1.18199      2.07157      5.10205        -0.005225     -0.003063      0.007704
      8.07981      2.27537     12.06202        -0.081590      0.027871      0.000395
     -1.19130      2.08201     18.96374         0.000067      0.000531      0.008864
      0.03395      5.51097      6.82129         0.003745     -0.015884      0.012073
      0.01740      5.47935     13.83431         0.004260     -0.014920     -0.008137
      0.01826      5.52177     20.68484        -0.000146     -0.001735      0.007652
      4.75325      2.85243      6.79272        -0.019898      0.008746     -0.001551
      4.74473      2.77324     13.77845        -0.007578     -0.002827      0.017090
      4.77437      2.78213     20.65916        -0.000528      0.001084      0.007069
      4.80115      2.76149      3.38055         0.000243     -0.003780      0.005302
      4.76930      2.72747     10.25711        -0.016924      0.000852     -0.008102
      4.78854      2.75423     17.24713         0.003538     -0.005758      0.005883
      0.00235      5.56230      3.35775        -0.001316     -0.000770      0.009629
     -0.00028      5.57572     10.28625        -0.001015      0.011286     -0.006634
     -0.01022      5.52699     17.23363        -0.001878      0.002026      0.007015
      3.68793      0.27207      1.65615         0.000661     -0.000113      0.022398
      3.64073      0.25863      8.57112         0.037502      0.001099     -0.013187
      3.66448      0.24432     15.48255        -0.002285      0.037840     -0.005834
      1.12053      8.05404      5.13874        -0.001291      0.009061      0.004097
      1.15558      8.00426     12.06129         0.049687     -0.013635     -0.024598
      1.10922      8.03176     18.95254         0.008154     -0.006010      0.021732
      7.51592      3.06940      1.67074        -0.002625      0.000909      0.022961
      7.52037      3.06355      8.60105        -0.016971      0.009747     -0.013574
      7.49082      3.05755     15.50541        -0.043922     -0.016477      0.007924
     -2.68709      5.22653      5.09250        -0.015747     -0.010034      0.003644
     -2.74751      5.26706     12.03117        -0.009200      0.041036     -0.016409
     -2.71652      5.22566     18.94403        -0.000093      0.010926      0.018753
      3.16891      4.98533      1.67006        -0.000223     -0.000831      0.023627
      3.16060      4.98929      8.58053        -0.010645     -0.019499      0.016008
      3.15502      4.95982     15.50135         0.035455     -0.028086     -0.010126
      1.62860      3.31722      5.13498         0.006296     -0.015319      0.013106
      1.56953      3.19351     12.05908        -0.023645     -0.082904     -0.005262
      1.62507      3.31656     18.94972        -0.010524     -0.004650      0.024724
     -4.76837      8.24686      6.34224        -0.014295     -0.016177      0.029208
      0.15909      0.37139     13.01845         0.029075      0.160044     -0.113222
      0.00815      0.00860     20.14716         0.000161     -0.002206      0.012091
      0.01230      0.00738      2.88428        -0.002621     -0.003734      0.013168
      0.25413      0.62022     11.41401        -0.009253      0.115663     -0.070330
      4.77233      8.27132     16.69467        -0.000759     -0.000414      0.017302
      4.39646      7.40976      9.62311         0.077904      0.228369      0.039977
 -----------------------------------------------------------------------------------
    total drift:                                0.002465      0.003046     -0.001039


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.36000795 eV

  energy  without entropy=     -941.36000795  energy(sigma->0) =     -941.36000795
 
 d Force = 0.1313719E-02[ 0.234E-03, 0.239E-02]  d Energy = 0.1313498E-02 0.221E-06
 d Force = 0.8450792E-01[ 0.792E-01, 0.898E-01]  d Ewald  = 0.8450642E-01 0.149E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.64209     -4.40652     -0.40812
     -4.40652    -51.57356     -0.74809
     -0.40812     -0.74809    -50.02963
  FORCES: max atom, RMS     0.244580    0.048340
  FORCE total and by dimension    0.557490    0.228369
  Stress total and by dimension   87.000782   51.573561
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5712
 eigenvalue spectrum of G is  0.1686  0.9739


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61455.22 KBytes
  max/ min on nodes  :       5753.48       4783.31

    ORTHCH:  cpu time    0.25: real time    0.25
     LOOP+:  cpu time    9.88: real time    9.94


----------------------------------------- Iteration   30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.1052218E-01  (-0.2598479E+00)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8789149 magnetization 

 Broyden mixing:
  rms(total) = 0.35392E-01    rms(broyden)= 0.35187E-01
  rms(prec ) = 0.36146E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.81216444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76744591
  PAW double counting   =    101758.19302026  -101754.58067775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12529822
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37053087 eV

  energy without entropy =     -941.37053087  energy(sigma->0) =     -941.37053087


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5856526E-02  (-0.6799854E-02)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8794196 magnetization 

 Broyden mixing:
  rms(total) = 0.17270E-01    rms(broyden)= 0.17220E-01
  rms(prec ) = 0.18065E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9299
  0.9299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.75037058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76243349
  PAW double counting   =    101759.57459392  -101755.96373339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.18645420
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37638740 eV

  energy without entropy =     -941.37638740  energy(sigma->0) =     -941.37638740


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  5062
 total energy-change (2. order) : 0.5622782E-03  (-0.1931279E-03)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8791126 magnetization 

 Broyden mixing:
  rms(total) = 0.10849E-01    rms(broyden)= 0.10843E-01
  rms(prec ) = 0.11374E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6091
  1.0177  2.2006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.81638670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76690563
  PAW double counting   =    101759.38484762  -101755.77362108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12471396
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37582512 eV

  energy without entropy =     -941.37582512  energy(sigma->0) =     -941.37582512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4211
 total energy-change (2. order) : 0.8918285E-04  (-0.1830053E-03)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8785227 magnetization 

 Broyden mixing:
  rms(total) = 0.40343E-02    rms(broyden)= 0.40296E-02
  rms(prec ) = 0.42870E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3396
  2.1555  0.9317  0.9317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.87381516
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77084168
  PAW double counting   =    101758.70623715  -101755.09296421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07317876
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37573594 eV

  energy without entropy =     -941.37573594  energy(sigma->0) =     -941.37573594


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5899
 total energy-change (2. order) : 0.5854362E-04  (-0.1035034E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8785699 magnetization 

 Broyden mixing:
  rms(total) = 0.16967E-02    rms(broyden)= 0.16962E-02
  rms(prec ) = 0.17916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3809
  2.2897  1.1417  1.1417  0.9505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.85216166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76923217
  PAW double counting   =    101758.53504941  -101754.92109952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.09384115
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37567739 eV

  energy without entropy =     -941.37567739  energy(sigma->0) =     -941.37567739


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5857
 total energy-change (2. order) :-0.1360750E-06  (-0.6452477E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8786691 magnetization 

 Broyden mixing:
  rms(total) = 0.76194E-03    rms(broyden)= 0.76059E-03
  rms(prec ) = 0.81125E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4308
  2.4753  1.0605  1.0605  1.2787  1.2787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.84187707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76841766
  PAW double counting   =    101758.27963773  -101754.66468128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10431793
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37567753 eV

  energy without entropy =     -941.37567753  energy(sigma->0) =     -941.37567753


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5191
 total energy-change (2. order) :-0.5961192E-06  (-0.2190801E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8785963 magnetization 

 Broyden mixing:
  rms(total) = 0.61476E-03    rms(broyden)= 0.61450E-03
  rms(prec ) = 0.65643E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  2.6420  2.0155  0.9976  0.9976  1.0173  1.0173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.84920427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76897521
  PAW double counting   =    101758.25134815  -101754.63604254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.09789804
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37567812 eV

  energy without entropy =     -941.37567812  energy(sigma->0) =     -941.37567812


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   30(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4339
 total energy-change (2. order) : 0.5465117E-06  (-0.7221410E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8785963 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.88125711
  -Hartree energ DENC   =    -17300.84571416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76870036
  PAW double counting   =    101758.18874588  -101754.57292592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10162710
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37567758 eV

  energy without entropy =     -941.37567758  energy(sigma->0) =     -941.37567758


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2457       2 -71.5886       3 -71.5980       4 -71.3315       5 -71.8043
       6 -71.2537       7 -71.2312       8 -71.5713       9 -71.6411      10 -71.3641
      11 -71.7244      12 -71.2558      13 -71.2481      14 -71.4977      15 -71.6244
      16 -71.3083      17 -71.7995      18 -71.2496      19 -71.2990      20 -71.7933
      21 -71.3361      22 -71.2210      23 -71.6370      24 -71.4628      25 -71.3309
      26 -71.7371      27 -71.3313      28 -71.2096      29 -71.6814      30 -71.4801
      31 -71.2865      32 -71.9284      33 -71.3508      34 -71.2193      35 -71.6739
      36 -71.4776      37 -71.4537      38 -71.8097      39 -71.7742      40 -71.5769
      41 -72.0402      42 -71.5260      43 -71.4596      44 -71.7263      45 -71.7899
      46 -71.5748      47 -71.9960      48 -71.5312      49 -71.4646      50 -71.8132
      51 -71.7532      52 -71.5466      53 -72.1056      54 -71.5250      55 -71.4395
      56 -71.8060      57 -71.7268      58 -71.5205      59 -72.1582      60 -71.5036
      61 -71.4277      62 -71.7976      63 -71.7431      64 -71.5350      65 -72.0674
      66 -71.5025      67 -71.4383      68 -71.7209      69 -71.7521      70 -71.5262
      71 -72.1119      72 -71.5051      73 -70.9081      74 -71.0954      75 -71.1827
      76 -71.0354      77 -74.5981      78 -70.9696      79 -44.3253      80 -44.9307
      81 -44.5197      82 -44.4259      83 -45.1586      84 -44.3911      85 -44.3199
      86 -44.6030      87 -44.5711      88 -44.4421      89 -45.0416      90 -44.3845
      91 -44.3114      92 -44.6921      93 -44.5819      94 -44.4380      95 -45.1070
      96 -44.3766      97 -44.8759      98 -44.9899      99 -44.6558     100 -44.6918
     101 -45.0092     102 -44.5714     103 -44.7030     104 -45.1119     105 -44.8169
     106 -44.5800     107 -45.0145     108 -44.7257     109 -86.2771     110 -86.6445
     111 -86.5708     112 -86.3607     113 -86.8828     114 -86.3399     115 -86.2690
     116 -86.6458     117 -86.5895     118 -86.3814     119 -86.8172     120 -86.3391
     121 -86.2771     122 -86.5973     123 -86.5913     124 -86.3642     125 -86.8965
     126 -86.3434     127 -35.7615     128 -38.2064     129 -35.6766     130 -35.6316
     131 -38.0015     132 -35.8833     133 -35.8511
 
 
 
 E-fermi :   2.2848     XC(G=0): -10.0051     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2823      2.00000
      2     -36.2537      2.00000
      3     -36.2197      2.00000
      4     -36.1884      2.00000
      5     -36.1361      2.00000
      6     -36.1276      2.00000
      7     -36.1140      2.00000
      8     -36.0349      2.00000
      9     -35.9809      2.00000
     10     -35.9280      2.00000
     11     -35.8450      2.00000
     12     -35.8252      2.00000
     13     -35.8170      2.00000
     14     -35.8069      2.00000
     15     -35.7672      2.00000
     16     -35.7323      2.00000
     17     -35.7072      2.00000
     18     -35.6998      2.00000
     19     -35.6980      2.00000
     20     -35.6903      2.00000
     21     -35.6525      2.00000
     22     -35.5649      2.00000
     23     -35.5600      2.00000
     24     -35.5498      2.00000
     25     -35.5156      2.00000
     26     -35.5090      2.00000
     27     -35.5015      2.00000
     28     -35.4485      2.00000
     29     -35.4437      2.00000
     30     -35.4362      2.00000
     31     -19.2993      2.00000
     32     -18.6363      2.00000
     33     -18.5548      2.00000
     34     -18.5012      2.00000
     35     -18.3574      2.00000
     36     -18.3396      2.00000
     37     -18.3134      2.00000
     38     -18.2725      2.00000
     39     -18.2335      2.00000
     40     -18.2129      2.00000
     41     -18.1040      2.00000
     42     -18.0759      2.00000
     43     -18.0466      2.00000
     44     -18.0355      2.00000
     45     -18.0156      2.00000
     46     -18.0121      2.00000
     47     -17.9690      2.00000
     48     -17.8901      2.00000
     49     -17.8848      2.00000
     50     -17.6694      2.00000
     51     -17.5910      2.00000
     52     -17.5260      2.00000
     53     -17.4970      2.00000
     54     -17.4784      2.00000
     55     -17.4331      2.00000
     56     -17.4069      2.00000
     57     -17.3784      2.00000
     58     -17.3679      2.00000
     59     -17.3584      2.00000
     60     -17.3354      2.00000
     61     -17.2939      2.00000
     62     -17.2886      2.00000
     63     -17.2867      2.00000
     64     -17.2744      2.00000
     65     -17.2586      2.00000
     66     -17.2298      2.00000
     67     -17.2006      2.00000
     68     -17.1901      2.00000
     69     -17.1786      2.00000
     70     -17.1596      2.00000
     71     -17.1540      2.00000
     72     -17.1367      2.00000
     73     -17.1274      2.00000
     74     -17.1206      2.00000
     75     -17.0859      2.00000
     76     -17.0776      2.00000
     77     -17.0712      2.00000
     78     -17.0629      2.00000
     79     -17.0542      2.00000
     80     -17.0478      2.00000
     81     -17.0358      2.00000
     82     -17.0341      2.00000
     83     -17.0249      2.00000
     84     -16.9993      2.00000
     85     -16.9862      2.00000
     86     -16.9729      2.00000
     87     -16.9720      2.00000
     88     -16.9514      2.00000
     89     -16.9487      2.00000
     90     -16.9428      2.00000
     91     -16.9416      2.00000
     92     -16.9218      2.00000
     93     -16.9107      2.00000
     94     -16.9026      2.00000
     95     -16.8803      2.00000
     96     -16.8743      2.00000
     97     -16.8685      2.00000
     98     -16.8582      2.00000
     99     -16.8559      2.00000
    100     -16.8487      2.00000
    101     -16.8324      2.00000
    102     -16.8252      2.00000
    103     -16.8218      2.00000
    104     -16.8054      2.00000
    105     -16.7962      2.00000
    106     -16.7833      2.00000
    107     -16.7699      2.00000
    108     -16.7683      2.00000
    109     -16.7622      2.00000
    110     -16.7543      2.00000
    111     -16.7375      2.00000
    112     -16.7243      2.00000
    113     -16.7039      2.00000
    114     -16.6991      2.00000
    115     -16.6959      2.00000
    116     -16.6865      2.00000
    117     -16.6812      2.00000
    118     -16.6775      2.00000
    119     -16.6648      2.00000
    120     -16.6628      2.00000
    121     -16.6420      2.00000
    122     -16.6338      2.00000
    123     -16.6040      2.00000
    124     -16.6019      2.00000
    125     -16.5884      2.00000
    126     -16.5806      2.00000
    127     -16.5687      2.00000
    128     -16.5664      2.00000
    129     -16.5517      2.00000
    130     -16.5487      2.00000
    131     -16.5439      2.00000
    132     -16.4839      2.00000
    133     -16.4759      2.00000
    134     -16.4547      2.00000
    135     -16.4346      2.00000
    136     -16.4318      2.00000
    137     -16.4082      2.00000
    138     -16.3557      2.00000
    139     -16.3500      2.00000
    140     -15.7355      2.00000
    141     -15.6731      2.00000
    142     -15.6569      2.00000
    143     -15.6305      2.00000
    144     -15.5493      2.00000
    145     -15.4987      2.00000
    146     -15.4629      2.00000
    147     -15.4409      2.00000
    148     -15.4208      2.00000
    149     -15.3925      2.00000
    150     -15.3829      2.00000
    151     -15.3655      2.00000
    152     -15.3581      2.00000
    153     -15.3553      2.00000
    154     -15.3412      2.00000
    155     -15.3129      2.00000
    156     -15.3001      2.00000
    157     -15.2813      2.00000
    158     -15.2483      2.00000
    159     -15.2362      2.00000
    160     -15.2068      2.00000
    161     -15.1984      2.00000
    162     -15.1891      2.00000
    163     -15.1826      2.00000
    164     -15.1773      2.00000
    165     -15.1693      2.00000
    166     -15.1579      2.00000
    167     -15.1472      2.00000
    168     -15.1342      2.00000
    169     -15.1280      2.00000
    170     -15.0991      2.00000
    171     -15.0952      2.00000
    172     -15.0698      2.00000
    173     -15.0637      2.00000
    174     -15.0607      2.00000
    175     -15.0185      2.00000
    176     -14.9903      2.00000
    177     -14.9710      2.00000
    178     -14.9692      2.00000
    179     -14.9565      2.00000
    180     -14.9523      2.00000
    181     -14.9404      2.00000
    182     -14.9355      2.00000
    183     -14.9350      2.00000
    184     -14.9318      2.00000
    185     -14.8961      2.00000
    186     -14.8595      2.00000
    187     -14.8551      2.00000
    188     -14.8426      2.00000
    189     -14.8381      2.00000
    190     -14.8301      2.00000
    191     -14.7667      2.00000
    192     -14.7634      2.00000
    193     -14.7493      2.00000
    194     -14.7371      2.00000
    195     -14.6839      2.00000
    196     -14.5901      2.00000
    197     -14.5383      2.00000
    198     -14.4569      2.00000
    199      -7.1717      2.00000
    200      -5.4986      2.00000
    201      -5.2457      2.00000
    202      -5.1928      2.00000
    203      -5.1660      2.00000
    204      -5.1112      2.00000
    205      -4.9917      2.00000
    206      -4.9648      2.00000
    207      -4.9428      2.00000
    208      -4.9276      2.00000
    209      -4.9180      2.00000
    210      -4.8171      2.00000
    211      -4.7390      2.00000
    212      -4.7323      2.00000
    213      -4.6798      2.00000
    214      -4.6704      2.00000
    215      -4.6487      2.00000
    216      -4.5959      2.00000
    217      -4.5916      2.00000
    218      -3.6376      2.00000
    219      -3.3361      2.00000
    220      -3.3103      2.00000
    221      -3.2416      2.00000
    222      -3.1505      2.00000
    223      -3.0951      2.00000
    224      -3.0806      2.00000
    225      -3.0687      2.00000
    226      -3.0584      2.00000
    227      -3.0330      2.00000
    228      -2.9927      2.00000
    229      -2.9467      2.00000
    230      -2.9305      2.00000
    231      -2.9094      2.00000
    232      -2.8756      2.00000
    233      -2.8485      2.00000
    234      -2.8446      2.00000
    235      -2.8353      2.00000
    236      -2.8237      2.00000
    237      -2.8188      2.00000
    238      -2.8015      2.00000
    239      -2.7904      2.00000
    240      -2.7809      2.00000
    241      -2.7605      2.00000
    242      -2.7526      2.00000
    243      -2.7301      2.00000
    244      -2.7193      2.00000
    245      -2.6816      2.00000
    246      -2.6639      2.00000
    247      -2.6560      2.00000
    248      -2.6341      2.00000
    249      -2.6283      2.00000
    250      -2.6112      2.00000
    251      -2.6061      2.00000
    252      -2.5758      2.00000
    253      -2.5625      2.00000
    254      -2.5356      2.00000
    255      -2.5322      2.00000
    256      -2.5222      2.00000
    257      -2.4738      2.00000
    258      -2.4641      2.00000
    259      -2.4526      2.00000
    260      -2.4425      2.00000
    261      -2.3702      2.00000
    262      -2.3567      2.00000
    263      -2.3528      2.00000
    264      -2.3493      2.00000
    265      -2.3357      2.00000
    266      -2.3058      2.00000
    267      -2.2956      2.00000
    268      -2.2849      2.00000
    269      -2.2390      2.00000
    270      -2.2043      2.00000
    271      -2.2002      2.00000
    272      -2.1924      2.00000
    273      -2.1708      2.00000
    274      -2.1636      2.00000
    275      -2.1286      2.00000
    276      -1.9824      2.00000
    277      -1.8024      2.00000
    278      -1.6617      2.00000
    279      -1.3412      2.00000
    280      -1.2625      2.00000
    281      -1.0884      2.00000
    282      -1.0675      2.00000
    283      -1.0360      2.00000
    284      -1.0083      2.00000
    285      -0.9198      2.00000
    286      -0.8985      2.00000
    287      -0.8786      2.00000
    288      -0.8547      2.00000
    289      -0.8403      2.00000
    290      -0.8160      2.00000
    291      -0.7563      2.00000
    292      -0.7435      2.00000
    293      -0.7293      2.00000
    294      -0.7025      2.00000
    295      -0.6757      2.00000
    296      -0.6644      2.00000
    297      -0.6412      2.00000
    298      -0.6233      2.00000
    299      -0.6005      2.00000
    300      -0.5885      2.00000
    301      -0.5874      2.00000
    302      -0.5718      2.00000
    303      -0.5328      2.00000
    304      -0.5253      2.00000
    305      -0.5190      2.00000
    306      -0.5030      2.00000
    307      -0.4464      2.00000
    308      -0.4379      2.00000
    309      -0.4181      2.00000
    310      -0.4101      2.00000
    311      -0.3997      2.00000
    312      -0.3989      2.00000
    313      -0.3971      2.00000
    314      -0.3779      2.00000
    315      -0.3629      2.00000
    316      -0.3411      2.00000
    317      -0.3069      2.00000
    318      -0.2942      2.00000
    319      -0.2826      2.00000
    320      -0.2739      2.00000
    321      -0.2501      2.00000
    322      -0.2389      2.00000
    323      -0.2360      2.00000
    324      -0.2319      2.00000
    325      -0.1797      2.00000
    326      -0.1754      2.00000
    327      -0.1378      2.00000
    328      -0.1241      2.00000
    329      -0.1114      2.00000
    330      -0.0987      2.00000
    331      -0.0928      2.00000
    332      -0.0826      2.00000
    333      -0.0629      2.00000
    334      -0.0574      2.00000
    335      -0.0354      2.00000
    336       0.0037      2.00000
    337       0.0068      2.00000
    338       0.0295      2.00000
    339       0.0849      2.00000
    340       0.1070      2.00000
    341       0.1225      2.00000
    342       0.1255      2.00000
    343       0.1415      2.00000
    344       0.1569      2.00000
    345       0.1888      2.00000
    346       0.2120      2.00000
    347       0.2219      2.00000
    348       0.2391      2.00000
    349       0.2614      2.00000
    350       0.2650      2.00000
    351       0.2854      2.00000
    352       0.2878      2.00000
    353       0.3000      2.00000
    354       0.3142      2.00000
    355       0.3679      2.00000
    356       0.3698      2.00000
    357       0.4006      2.00000
    358       0.4103      2.00000
    359       0.4264      2.00000
    360       0.4295      2.00000
    361       0.4441      2.00000
    362       0.4489      2.00000
    363       0.5228      2.00000
    364       0.5250      2.00000
    365       0.5652      2.00000
    366       0.6443      2.00000
    367       0.6474      2.00000
    368       0.7731      2.00000
    369       0.7958      2.00000
    370       0.8738      2.00000
    371       0.8978      2.00000
    372       0.9050      2.00000
    373       0.9575      2.00000
    374       0.9934      2.00000
    375       1.0113      2.00000
    376       1.0238      2.00000
    377       1.0464      2.00000
    378       1.0546      2.00000
    379       1.0793      2.00000
    380       1.0943      2.00000
    381       1.1196      2.00000
    382       1.1242      2.00000
    383       1.1324      2.00000
    384       1.1543      2.00000
    385       1.1707      2.00000
    386       1.1814      2.00000
    387       1.2014      2.00000
    388       1.2198      2.00000
    389       1.2417      2.00000
    390       1.2490      2.00000
    391       1.2557      2.00000
    392       1.2710      2.00000
    393       1.2849      2.00000
    394       1.3006      2.00000
    395       1.3284      2.00000
    396       1.3471      2.00000
    397       1.3643      2.00000
    398       1.4019      2.00000
    399       1.4315      2.00000
    400       1.4412      2.00000
    401       1.4438      2.00000
    402       1.4575      2.00000
    403       1.4682      2.00000
    404       1.4746      2.00000
    405       1.4784      2.00000
    406       1.4972      2.00000
    407       1.5064      2.00000
    408       1.5532      2.00000
    409       1.5601      2.00000
    410       1.5712      2.00000
    411       1.5736      2.00000
    412       1.5857      2.00000
    413       1.5973      2.00000
    414       1.5994      2.00000
    415       1.6473      2.00000
    416       1.6547      2.00000
    417       1.6673      2.00000
    418       1.6935      2.00000
    419       1.7134      2.00000
    420       1.7371      2.00000
    421       1.7504      2.00000
    422       1.7770      2.00000
    423       1.7922      2.00000
    424       1.8178      2.00000
    425       1.8244      2.00000
    426       1.8786      2.00000
    427       1.9074      2.00000
    428       1.9106      2.00000
    429       1.9198      2.00000
    430       1.9861      2.00000
    431       1.9891      2.00000
    432       2.0033      2.00000
    433       6.7675      0.00000
    434       7.5502      0.00000
    435       7.7143      0.00000
    436       8.0881      0.00000
    437       8.1473      0.00000
    438       8.1577      0.00000
    439       8.1979      0.00000
    440       8.3864      0.00000
    441       8.4359      0.00000
    442       8.4890      0.00000
    443       8.5333      0.00000
    444       8.5551      0.00000
    445       8.5575      0.00000
    446       8.5767      0.00000
    447       8.5829      0.00000
    448       8.6162      0.00000
    449       8.6370      0.00000
    450       8.6774      0.00000
    451       8.7035      0.00000
    452       8.7325      0.00000
    453       8.7546      0.00000
    454       8.7635      0.00000
    455       8.8345      0.00000
    456       8.8475      0.00000
    457       8.8788      0.00000
    458       8.9096      0.00000
    459       8.9182      0.00000
    460       8.9321      0.00000
    461       8.9365      0.00000
    462       8.9483      0.00000
    463       8.9663      0.00000
    464       8.9774      0.00000
    465       8.9936      0.00000
    466       9.0094      0.00000
    467       9.0250      0.00000
    468       9.0518      0.00000
    469       9.0791      0.00000
    470       9.1318      0.00000
    471       9.1500      0.00000
    472       9.1595      0.00000
    473       9.1859      0.00000
    474       9.2036      0.00000
    475       9.2181      0.00000
    476       9.2330      0.00000
    477       9.2584      0.00000
    478       9.2659      0.00000
    479       9.2832      0.00000
    480       9.2916      0.00000
    481       9.2995      0.00000
    482       9.3128      0.00000
    483       9.3156      0.00000
    484       9.3347      0.00000
    485       9.3595      0.00000
    486       9.3782      0.00000
    487       9.4045      0.00000
    488       9.4391      0.00000
    489       9.4435      0.00000
    490       9.4570      0.00000
    491       9.4593      0.00000
    492       9.4799      0.00000
    493       9.4842      0.00000
    494       9.4989      0.00000
    495       9.5084      0.00000
    496       9.5206      0.00000
    497       9.5266      0.00000
    498       9.5428      0.00000
    499       9.5822      0.00000
    500       9.5928      0.00000
    501       9.6003      0.00000
    502       9.6238      0.00000
    503       9.6315      0.00000
    504       9.6424      0.00000
    505       9.6540      0.00000
    506       9.6734      0.00000
    507       9.6793      0.00000
    508       9.6988      0.00000
    509       9.7054      0.00000
    510       9.7304      0.00000
    511       9.7449      0.00000
    512       9.7546      0.00000
    513       9.7653      0.00000
    514       9.7713      0.00000
    515       9.7916      0.00000
    516       9.8099      0.00000
    517       9.8166      0.00000
    518       9.8337      0.00000
    519       9.8453      0.00000
    520       9.8528      0.00000
    521       9.8849      0.00000
    522       9.8882      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2823      2.00000
      2     -36.2537      2.00000
      3     -36.2197      2.00000
      4     -36.1884      2.00000
      5     -36.1361      2.00000
      6     -36.1276      2.00000
      7     -36.1140      2.00000
      8     -36.0349      2.00000
      9     -35.9809      2.00000
     10     -35.9280      2.00000
     11     -35.8450      2.00000
     12     -35.8252      2.00000
     13     -35.8170      2.00000
     14     -35.8069      2.00000
     15     -35.7672      2.00000
     16     -35.7323      2.00000
     17     -35.7072      2.00000
     18     -35.6998      2.00000
     19     -35.6980      2.00000
     20     -35.6903      2.00000
     21     -35.6525      2.00000
     22     -35.5649      2.00000
     23     -35.5600      2.00000
     24     -35.5498      2.00000
     25     -35.5156      2.00000
     26     -35.5090      2.00000
     27     -35.5015      2.00000
     28     -35.4485      2.00000
     29     -35.4437      2.00000
     30     -35.4362      2.00000
     31     -19.3072      2.00000
     32     -18.6621      2.00000
     33     -18.5182      2.00000
     34     -18.4707      2.00000
     35     -18.3886      2.00000
     36     -18.3348      2.00000
     37     -18.3176      2.00000
     38     -18.2692      2.00000
     39     -18.2283      2.00000
     40     -18.1897      2.00000
     41     -18.1180      2.00000
     42     -18.0972      2.00000
     43     -18.0571      2.00000
     44     -18.0379      2.00000
     45     -18.0113      2.00000
     46     -17.9987      2.00000
     47     -17.9753      2.00000
     48     -17.9099      2.00000
     49     -17.8578      2.00000
     50     -17.6335      2.00000
     51     -17.6058      2.00000
     52     -17.5418      2.00000
     53     -17.4745      2.00000
     54     -17.4604      2.00000
     55     -17.4487      2.00000
     56     -17.4235      2.00000
     57     -17.3893      2.00000
     58     -17.3615      2.00000
     59     -17.3391      2.00000
     60     -17.3196      2.00000
     61     -17.3060      2.00000
     62     -17.2972      2.00000
     63     -17.2847      2.00000
     64     -17.2569      2.00000
     65     -17.2398      2.00000
     66     -17.2138      2.00000
     67     -17.2090      2.00000
     68     -17.1922      2.00000
     69     -17.1853      2.00000
     70     -17.1717      2.00000
     71     -17.1649      2.00000
     72     -17.1474      2.00000
     73     -17.1231      2.00000
     74     -17.1132      2.00000
     75     -17.0979      2.00000
     76     -17.0945      2.00000
     77     -17.0781      2.00000
     78     -17.0658      2.00000
     79     -17.0592      2.00000
     80     -17.0492      2.00000
     81     -17.0372      2.00000
     82     -17.0257      2.00000
     83     -17.0199      2.00000
     84     -17.0148      2.00000
     85     -16.9898      2.00000
     86     -16.9773      2.00000
     87     -16.9750      2.00000
     88     -16.9599      2.00000
     89     -16.9528      2.00000
     90     -16.9388      2.00000
     91     -16.9364      2.00000
     92     -16.9267      2.00000
     93     -16.9142      2.00000
     94     -16.8929      2.00000
     95     -16.8892      2.00000
     96     -16.8819      2.00000
     97     -16.8716      2.00000
     98     -16.8592      2.00000
     99     -16.8558      2.00000
    100     -16.8430      2.00000
    101     -16.8278      2.00000
    102     -16.8172      2.00000
    103     -16.8125      2.00000
    104     -16.8013      2.00000
    105     -16.7912      2.00000
    106     -16.7795      2.00000
    107     -16.7710      2.00000
    108     -16.7677      2.00000
    109     -16.7535      2.00000
    110     -16.7455      2.00000
    111     -16.7403      2.00000
    112     -16.7257      2.00000
    113     -16.7209      2.00000
    114     -16.7096      2.00000
    115     -16.7047      2.00000
    116     -16.7012      2.00000
    117     -16.6902      2.00000
    118     -16.6788      2.00000
    119     -16.6643      2.00000
    120     -16.6414      2.00000
    121     -16.6320      2.00000
    122     -16.6234      2.00000
    123     -16.6069      2.00000
    124     -16.5915      2.00000
    125     -16.5905      2.00000
    126     -16.5845      2.00000
    127     -16.5781      2.00000
    128     -16.5631      2.00000
    129     -16.5515      2.00000
    130     -16.5502      2.00000
    131     -16.5375      2.00000
    132     -16.5014      2.00000
    133     -16.4764      2.00000
    134     -16.4504      2.00000
    135     -16.4395      2.00000
    136     -16.4131      2.00000
    137     -16.4005      2.00000
    138     -16.3715      2.00000
    139     -16.3481      2.00000
    140     -15.7415      2.00000
    141     -15.6785      2.00000
    142     -15.6410      2.00000
    143     -15.6110      2.00000
    144     -15.5374      2.00000
    145     -15.4937      2.00000
    146     -15.4789      2.00000
    147     -15.4547      2.00000
    148     -15.4327      2.00000
    149     -15.4044      2.00000
    150     -15.3732      2.00000
    151     -15.3714      2.00000
    152     -15.3590      2.00000
    153     -15.3445      2.00000
    154     -15.3293      2.00000
    155     -15.3139      2.00000
    156     -15.2982      2.00000
    157     -15.2861      2.00000
    158     -15.2471      2.00000
    159     -15.2303      2.00000
    160     -15.2215      2.00000
    161     -15.2110      2.00000
    162     -15.1982      2.00000
    163     -15.1892      2.00000
    164     -15.1816      2.00000
    165     -15.1769      2.00000
    166     -15.1679      2.00000
    167     -15.1496      2.00000
    168     -15.1406      2.00000
    169     -15.1216      2.00000
    170     -15.0968      2.00000
    171     -15.0791      2.00000
    172     -15.0749      2.00000
    173     -15.0566      2.00000
    174     -15.0458      2.00000
    175     -15.0355      2.00000
    176     -15.0174      2.00000
    177     -15.0073      2.00000
    178     -14.9864      2.00000
    179     -14.9772      2.00000
    180     -14.9580      2.00000
    181     -14.9317      2.00000
    182     -14.9198      2.00000
    183     -14.9160      2.00000
    184     -14.8985      2.00000
    185     -14.8871      2.00000
    186     -14.8694      2.00000
    187     -14.8573      2.00000
    188     -14.8460      2.00000
    189     -14.8277      2.00000
    190     -14.8002      2.00000
    191     -14.7755      2.00000
    192     -14.7622      2.00000
    193     -14.7407      2.00000
    194     -14.7252      2.00000
    195     -14.6662      2.00000
    196     -14.5817      2.00000
    197     -14.5264      2.00000
    198     -14.4602      2.00000
    199      -7.1721      2.00000
    200      -5.4152      2.00000
    201      -5.2969      2.00000
    202      -5.2133      2.00000
    203      -5.0982      2.00000
    204      -5.0700      2.00000
    205      -5.0029      2.00000
    206      -4.9802      2.00000
    207      -4.9639      2.00000
    208      -4.9334      2.00000
    209      -4.8835      2.00000
    210      -4.8038      2.00000
    211      -4.7946      2.00000
    212      -4.7506      2.00000
    213      -4.7038      2.00000
    214      -4.6800      2.00000
    215      -4.6618      2.00000
    216      -4.6071      2.00000
    217      -4.5399      2.00000
    218      -3.7670      2.00000
    219      -3.4209      2.00000
    220      -3.3933      2.00000
    221      -3.2763      2.00000
    222      -3.2004      2.00000
    223      -3.1356      2.00000
    224      -3.1110      2.00000
    225      -3.0948      2.00000
    226      -3.0718      2.00000
    227      -3.0550      2.00000
    228      -3.0135      2.00000
    229      -2.9872      2.00000
    230      -2.9643      2.00000
    231      -2.9585      2.00000
    232      -2.9288      2.00000
    233      -2.9233      2.00000
    234      -2.9003      2.00000
    235      -2.8595      2.00000
    236      -2.8031      2.00000
    237      -2.7903      2.00000
    238      -2.7756      2.00000
    239      -2.7700      2.00000
    240      -2.7556      2.00000
    241      -2.7366      2.00000
    242      -2.7325      2.00000
    243      -2.7190      2.00000
    244      -2.6990      2.00000
    245      -2.6854      2.00000
    246      -2.6695      2.00000
    247      -2.6509      2.00000
    248      -2.6365      2.00000
    249      -2.6279      2.00000
    250      -2.5921      2.00000
    251      -2.5898      2.00000
    252      -2.5753      2.00000
    253      -2.5601      2.00000
    254      -2.5404      2.00000
    255      -2.5160      2.00000
    256      -2.4944      2.00000
    257      -2.4838      2.00000
    258      -2.4563      2.00000
    259      -2.4462      2.00000
    260      -2.4026      2.00000
    261      -2.3829      2.00000
    262      -2.3721      2.00000
    263      -2.3452      2.00000
    264      -2.3339      2.00000
    265      -2.2829      2.00000
    266      -2.2703      2.00000
    267      -2.2361      2.00000
    268      -2.2238      2.00000
    269      -2.1989      2.00000
    270      -2.1765      2.00000
    271      -2.1537      2.00000
    272      -2.1375      2.00000
    273      -2.1214      2.00000
    274      -2.0922      2.00000
    275      -2.0544      2.00000
    276      -1.9761      2.00000
    277      -1.8055      2.00000
    278      -1.6566      2.00000
    279      -1.2015      2.00000
    280      -1.1471      2.00000
    281      -1.0734      2.00000
    282      -1.0567      2.00000
    283      -0.9769      2.00000
    284      -0.9700      2.00000
    285      -0.9468      2.00000
    286      -0.8619      2.00000
    287      -0.8402      2.00000
    288      -0.8219      2.00000
    289      -0.7952      2.00000
    290      -0.7771      2.00000
    291      -0.7487      2.00000
    292      -0.7349      2.00000
    293      -0.7209      2.00000
    294      -0.7043      2.00000
    295      -0.6913      2.00000
    296      -0.6708      2.00000
    297      -0.6559      2.00000
    298      -0.6403      2.00000
    299      -0.6123      2.00000
    300      -0.6054      2.00000
    301      -0.5962      2.00000
    302      -0.5638      2.00000
    303      -0.5498      2.00000
    304      -0.5402      2.00000
    305      -0.4980      2.00000
    306      -0.4907      2.00000
    307      -0.4687      2.00000
    308      -0.4544      2.00000
    309      -0.4390      2.00000
    310      -0.4228      2.00000
    311      -0.3928      2.00000
    312      -0.3709      2.00000
    313      -0.3640      2.00000
    314      -0.3555      2.00000
    315      -0.3417      2.00000
    316      -0.3328      2.00000
    317      -0.3054      2.00000
    318      -0.2998      2.00000
    319      -0.2900      2.00000
    320      -0.2846      2.00000
    321      -0.2610      2.00000
    322      -0.2357      2.00000
    323      -0.2251      2.00000
    324      -0.2242      2.00000
    325      -0.2093      2.00000
    326      -0.1933      2.00000
    327      -0.1776      2.00000
    328      -0.1492      2.00000
    329      -0.1458      2.00000
    330      -0.1268      2.00000
    331      -0.1184      2.00000
    332      -0.1088      2.00000
    333      -0.0690      2.00000
    334      -0.0608      2.00000
    335      -0.0465      2.00000
    336      -0.0045      2.00000
    337       0.0126      2.00000
    338       0.0159      2.00000
    339       0.0424      2.00000
    340       0.0492      2.00000
    341       0.0646      2.00000
    342       0.0877      2.00000
    343       0.0980      2.00000
    344       0.1262      2.00000
    345       0.1588      2.00000
    346       0.1718      2.00000
    347       0.2009      2.00000
    348       0.2197      2.00000
    349       0.2316      2.00000
    350       0.2455      2.00000
    351       0.2548      2.00000
    352       0.2821      2.00000
    353       0.3016      2.00000
    354       0.3337      2.00000
    355       0.3453      2.00000
    356       0.3752      2.00000
    357       0.4113      2.00000
    358       0.4261      2.00000
    359       0.4577      2.00000
    360       0.4723      2.00000
    361       0.4881      2.00000
    362       0.5294      2.00000
    363       0.5518      2.00000
    364       0.5634      2.00000
    365       0.6456      2.00000
    366       0.6771      2.00000
    367       0.6965      2.00000
    368       0.7171      2.00000
    369       0.7375      2.00000
    370       0.8013      2.00000
    371       0.8628      2.00000
    372       0.9033      2.00000
    373       0.9497      2.00000
    374       0.9763      2.00000
    375       1.0000      2.00000
    376       1.0335      2.00000
    377       1.0694      2.00000
    378       1.0856      2.00000
    379       1.1029      2.00000
    380       1.1127      2.00000
    381       1.1308      2.00000
    382       1.1617      2.00000
    383       1.1724      2.00000
    384       1.1752      2.00000
    385       1.2145      2.00000
    386       1.2250      2.00000
    387       1.2365      2.00000
    388       1.2494      2.00000
    389       1.2555      2.00000
    390       1.2628      2.00000
    391       1.2905      2.00000
    392       1.2972      2.00000
    393       1.3111      2.00000
    394       1.3149      2.00000
    395       1.3357      2.00000
    396       1.3566      2.00000
    397       1.3666      2.00000
    398       1.3926      2.00000
    399       1.3973      2.00000
    400       1.4151      2.00000
    401       1.4358      2.00000
    402       1.4406      2.00000
    403       1.4635      2.00000
    404       1.4719      2.00000
    405       1.4747      2.00000
    406       1.4914      2.00000
    407       1.5067      2.00000
    408       1.5135      2.00000
    409       1.5195      2.00000
    410       1.5392      2.00000
    411       1.5531      2.00000
    412       1.5700      2.00000
    413       1.5908      2.00000
    414       1.6011      2.00000
    415       1.6166      2.00000
    416       1.6233      2.00000
    417       1.6460      2.00000
    418       1.6587      2.00000
    419       1.6891      2.00000
    420       1.7038      2.00000
    421       1.7150      2.00000
    422       1.7378      2.00000
    423       1.7639      2.00000
    424       1.7779      2.00000
    425       1.7929      2.00000
    426       1.8088      2.00000
    427       1.8335      2.00000
    428       1.8775      2.00000
    429       1.9299      2.00000
    430       1.9621      2.00000
    431       1.9919      2.00000
    432       2.0395      2.00000
    433       7.1520      0.00000
    434       7.9111      0.00000
    435       7.9789      0.00000
    436       8.0673      0.00000
    437       8.1057      0.00000
    438       8.1786      0.00000
    439       8.2386      0.00000
    440       8.2933      0.00000
    441       8.3823      0.00000
    442       8.4591      0.00000
    443       8.4810      0.00000
    444       8.4942      0.00000
    445       8.5394      0.00000
    446       8.5658      0.00000
    447       8.5953      0.00000
    448       8.6035      0.00000
    449       8.6486      0.00000
    450       8.6841      0.00000
    451       8.7116      0.00000
    452       8.7276      0.00000
    453       8.7550      0.00000
    454       8.7972      0.00000
    455       8.8195      0.00000
    456       8.8299      0.00000
    457       8.8609      0.00000
    458       8.8782      0.00000
    459       8.8988      0.00000
    460       8.9109      0.00000
    461       8.9459      0.00000
    462       8.9739      0.00000
    463       9.0029      0.00000
    464       9.0144      0.00000
    465       9.0232      0.00000
    466       9.0296      0.00000
    467       9.0890      0.00000
    468       9.0902      0.00000
    469       9.1171      0.00000
    470       9.1288      0.00000
    471       9.1469      0.00000
    472       9.1664      0.00000
    473       9.1785      0.00000
    474       9.1969      0.00000
    475       9.2041      0.00000
    476       9.2194      0.00000
    477       9.2293      0.00000
    478       9.2557      0.00000
    479       9.2658      0.00000
    480       9.2749      0.00000
    481       9.2917      0.00000
    482       9.3116      0.00000
    483       9.3196      0.00000
    484       9.3349      0.00000
    485       9.3599      0.00000
    486       9.3666      0.00000
    487       9.3812      0.00000
    488       9.3968      0.00000
    489       9.3989      0.00000
    490       9.4099      0.00000
    491       9.4187      0.00000
    492       9.4426      0.00000
    493       9.4577      0.00000
    494       9.4634      0.00000
    495       9.4856      0.00000
    496       9.5156      0.00000
    497       9.5220      0.00000
    498       9.5389      0.00000
    499       9.5466      0.00000
    500       9.5608      0.00000
    501       9.5708      0.00000
    502       9.5897      0.00000
    503       9.6046      0.00000
    504       9.6082      0.00000
    505       9.6146      0.00000
    506       9.6380      0.00000
    507       9.6498      0.00000
    508       9.6666      0.00000
    509       9.6774      0.00000
    510       9.6885      0.00000
    511       9.7050      0.00000
    512       9.7161      0.00000
    513       9.7272      0.00000
    514       9.7370      0.00000
    515       9.7644      0.00000
    516       9.7698      0.00000
    517       9.7973      0.00000
    518       9.8187      0.00000
    519       9.8249      0.00000
    520       9.8304      0.00000
    521       9.8477      0.00000
    522       9.8830      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2823      2.00000
      2     -36.2537      2.00000
      3     -36.2197      2.00000
      4     -36.1884      2.00000
      5     -36.1361      2.00000
      6     -36.1276      2.00000
      7     -36.1140      2.00000
      8     -36.0349      2.00000
      9     -35.9809      2.00000
     10     -35.9280      2.00000
     11     -35.8450      2.00000
     12     -35.8252      2.00000
     13     -35.8170      2.00000
     14     -35.8069      2.00000
     15     -35.7672      2.00000
     16     -35.7323      2.00000
     17     -35.7072      2.00000
     18     -35.6998      2.00000
     19     -35.6980      2.00000
     20     -35.6903      2.00000
     21     -35.6525      2.00000
     22     -35.5649      2.00000
     23     -35.5600      2.00000
     24     -35.5498      2.00000
     25     -35.5156      2.00000
     26     -35.5090      2.00000
     27     -35.5015      2.00000
     28     -35.4485      2.00000
     29     -35.4437      2.00000
     30     -35.4362      2.00000
     31     -19.3064      2.00000
     32     -18.6569      2.00000
     33     -18.5470      2.00000
     34     -18.4498      2.00000
     35     -18.3743      2.00000
     36     -18.3434      2.00000
     37     -18.3363      2.00000
     38     -18.2526      2.00000
     39     -18.2311      2.00000
     40     -18.1903      2.00000
     41     -18.1255      2.00000
     42     -18.0975      2.00000
     43     -18.0496      2.00000
     44     -18.0308      2.00000
     45     -18.0124      2.00000
     46     -17.9943      2.00000
     47     -17.9791      2.00000
     48     -17.9216      2.00000
     49     -17.8529      2.00000
     50     -17.6248      2.00000
     51     -17.6047      2.00000
     52     -17.5398      2.00000
     53     -17.4696      2.00000
     54     -17.4625      2.00000
     55     -17.4417      2.00000
     56     -17.4270      2.00000
     57     -17.3895      2.00000
     58     -17.3709      2.00000
     59     -17.3366      2.00000
     60     -17.3210      2.00000
     61     -17.3083      2.00000
     62     -17.3038      2.00000
     63     -17.2750      2.00000
     64     -17.2583      2.00000
     65     -17.2412      2.00000
     66     -17.2211      2.00000
     67     -17.2058      2.00000
     68     -17.1957      2.00000
     69     -17.1891      2.00000
     70     -17.1814      2.00000
     71     -17.1652      2.00000
     72     -17.1345      2.00000
     73     -17.1184      2.00000
     74     -17.1034      2.00000
     75     -17.1023      2.00000
     76     -17.0906      2.00000
     77     -17.0791      2.00000
     78     -17.0689      2.00000
     79     -17.0624      2.00000
     80     -17.0500      2.00000
     81     -17.0413      2.00000
     82     -17.0236      2.00000
     83     -17.0130      2.00000
     84     -17.0087      2.00000
     85     -16.9916      2.00000
     86     -16.9820      2.00000
     87     -16.9805      2.00000
     88     -16.9703      2.00000
     89     -16.9579      2.00000
     90     -16.9550      2.00000
     91     -16.9384      2.00000
     92     -16.9290      2.00000
     93     -16.9019      2.00000
     94     -16.8880      2.00000
     95     -16.8821      2.00000
     96     -16.8778      2.00000
     97     -16.8684      2.00000
     98     -16.8587      2.00000
     99     -16.8481      2.00000
    100     -16.8393      2.00000
    101     -16.8302      2.00000
    102     -16.8173      2.00000
    103     -16.8059      2.00000
    104     -16.8012      2.00000
    105     -16.7938      2.00000
    106     -16.7838      2.00000
    107     -16.7797      2.00000
    108     -16.7648      2.00000
    109     -16.7568      2.00000
    110     -16.7552      2.00000
    111     -16.7453      2.00000
    112     -16.7358      2.00000
    113     -16.7159      2.00000
    114     -16.7072      2.00000
    115     -16.7055      2.00000
    116     -16.7003      2.00000
    117     -16.6886      2.00000
    118     -16.6718      2.00000
    119     -16.6618      2.00000
    120     -16.6389      2.00000
    121     -16.6314      2.00000
    122     -16.6241      2.00000
    123     -16.6070      2.00000
    124     -16.5938      2.00000
    125     -16.5878      2.00000
    126     -16.5828      2.00000
    127     -16.5772      2.00000
    128     -16.5618      2.00000
    129     -16.5532      2.00000
    130     -16.5489      2.00000
    131     -16.5359      2.00000
    132     -16.4993      2.00000
    133     -16.4774      2.00000
    134     -16.4541      2.00000
    135     -16.4400      2.00000
    136     -16.4095      2.00000
    137     -16.4008      2.00000
    138     -16.3758      2.00000
    139     -16.3453      2.00000
    140     -15.7235      2.00000
    141     -15.6842      2.00000
    142     -15.6235      2.00000
    143     -15.6206      2.00000
    144     -15.5376      2.00000
    145     -15.5014      2.00000
    146     -15.4930      2.00000
    147     -15.4506      2.00000
    148     -15.4245      2.00000
    149     -15.4025      2.00000
    150     -15.3822      2.00000
    151     -15.3731      2.00000
    152     -15.3614      2.00000
    153     -15.3474      2.00000
    154     -15.3322      2.00000
    155     -15.3189      2.00000
    156     -15.2935      2.00000
    157     -15.2830      2.00000
    158     -15.2489      2.00000
    159     -15.2385      2.00000
    160     -15.2204      2.00000
    161     -15.2017      2.00000
    162     -15.1951      2.00000
    163     -15.1853      2.00000
    164     -15.1829      2.00000
    165     -15.1773      2.00000
    166     -15.1642      2.00000
    167     -15.1558      2.00000
    168     -15.1402      2.00000
    169     -15.1152      2.00000
    170     -15.1026      2.00000
    171     -15.0894      2.00000
    172     -15.0742      2.00000
    173     -15.0570      2.00000
    174     -15.0479      2.00000
    175     -15.0326      2.00000
    176     -15.0091      2.00000
    177     -14.9992      2.00000
    178     -14.9897      2.00000
    179     -14.9744      2.00000
    180     -14.9549      2.00000
    181     -14.9355      2.00000
    182     -14.9228      2.00000
    183     -14.9116      2.00000
    184     -14.9004      2.00000
    185     -14.8930      2.00000
    186     -14.8675      2.00000
    187     -14.8578      2.00000
    188     -14.8435      2.00000
    189     -14.8336      2.00000
    190     -14.7948      2.00000
    191     -14.7726      2.00000
    192     -14.7656      2.00000
    193     -14.7415      2.00000
    194     -14.7248      2.00000
    195     -14.6668      2.00000
    196     -14.5825      2.00000
    197     -14.5261      2.00000
    198     -14.4602      2.00000
    199      -7.1719      2.00000
    200      -5.3922      2.00000
    201      -5.2880      2.00000
    202      -5.2543      2.00000
    203      -5.1057      2.00000
    204      -5.0639      2.00000
    205      -5.0080      2.00000
    206      -4.9684      2.00000
    207      -4.9534      2.00000
    208      -4.9397      2.00000
    209      -4.8865      2.00000
    210      -4.8030      2.00000
    211      -4.7937      2.00000
    212      -4.7481      2.00000
    213      -4.6997      2.00000
    214      -4.6780      2.00000
    215      -4.6654      2.00000
    216      -4.6099      2.00000
    217      -4.5403      2.00000
    218      -3.6925      2.00000
    219      -3.4956      2.00000
    220      -3.3780      2.00000
    221      -3.2671      2.00000
    222      -3.2390      2.00000
    223      -3.1355      2.00000
    224      -3.1221      2.00000
    225      -3.0948      2.00000
    226      -3.0623      2.00000
    227      -3.0478      2.00000
    228      -3.0115      2.00000
    229      -2.9905      2.00000
    230      -2.9696      2.00000
    231      -2.9682      2.00000
    232      -2.9606      2.00000
    233      -2.9109      2.00000
    234      -2.8936      2.00000
    235      -2.8784      2.00000
    236      -2.8008      2.00000
    237      -2.7952      2.00000
    238      -2.7846      2.00000
    239      -2.7471      2.00000
    240      -2.7436      2.00000
    241      -2.7272      2.00000
    242      -2.7191      2.00000
    243      -2.7122      2.00000
    244      -2.7015      2.00000
    245      -2.6903      2.00000
    246      -2.6805      2.00000
    247      -2.6612      2.00000
    248      -2.6452      2.00000
    249      -2.6215      2.00000
    250      -2.6074      2.00000
    251      -2.5942      2.00000
    252      -2.5598      2.00000
    253      -2.5506      2.00000
    254      -2.5442      2.00000
    255      -2.5168      2.00000
    256      -2.4976      2.00000
    257      -2.4786      2.00000
    258      -2.4542      2.00000
    259      -2.4437      2.00000
    260      -2.3983      2.00000
    261      -2.3906      2.00000
    262      -2.3770      2.00000
    263      -2.3382      2.00000
    264      -2.3345      2.00000
    265      -2.2955      2.00000
    266      -2.2728      2.00000
    267      -2.2273      2.00000
    268      -2.2182      2.00000
    269      -2.1874      2.00000
    270      -2.1797      2.00000
    271      -2.1516      2.00000
    272      -2.1308      2.00000
    273      -2.1109      2.00000
    274      -2.0921      2.00000
    275      -2.0556      2.00000
    276      -1.9764      2.00000
    277      -1.7917      2.00000
    278      -1.6561      2.00000
    279      -1.1976      2.00000
    280      -1.1511      2.00000
    281      -1.0807      2.00000
    282      -1.0592      2.00000
    283      -0.9912      2.00000
    284      -0.9488      2.00000
    285      -0.9321      2.00000
    286      -0.8922      2.00000
    287      -0.8508      2.00000
    288      -0.8179      2.00000
    289      -0.7952      2.00000
    290      -0.7767      2.00000
    291      -0.7430      2.00000
    292      -0.7288      2.00000
    293      -0.7179      2.00000
    294      -0.7068      2.00000
    295      -0.6825      2.00000
    296      -0.6612      2.00000
    297      -0.6467      2.00000
    298      -0.6384      2.00000
    299      -0.6274      2.00000
    300      -0.6146      2.00000
    301      -0.5852      2.00000
    302      -0.5608      2.00000
    303      -0.5402      2.00000
    304      -0.5354      2.00000
    305      -0.5310      2.00000
    306      -0.4857      2.00000
    307      -0.4735      2.00000
    308      -0.4607      2.00000
    309      -0.4441      2.00000
    310      -0.4288      2.00000
    311      -0.3936      2.00000
    312      -0.3904      2.00000
    313      -0.3688      2.00000
    314      -0.3565      2.00000
    315      -0.3393      2.00000
    316      -0.3196      2.00000
    317      -0.3107      2.00000
    318      -0.2971      2.00000
    319      -0.2882      2.00000
    320      -0.2673      2.00000
    321      -0.2624      2.00000
    322      -0.2327      2.00000
    323      -0.2315      2.00000
    324      -0.2242      2.00000
    325      -0.2070      2.00000
    326      -0.2003      2.00000
    327      -0.1719      2.00000
    328      -0.1541      2.00000
    329      -0.1402      2.00000
    330      -0.1294      2.00000
    331      -0.1135      2.00000
    332      -0.0970      2.00000
    333      -0.0679      2.00000
    334      -0.0562      2.00000
    335      -0.0280      2.00000
    336      -0.0084      2.00000
    337      -0.0029      2.00000
    338       0.0137      2.00000
    339       0.0358      2.00000
    340       0.0527      2.00000
    341       0.0632      2.00000
    342       0.0762      2.00000
    343       0.0941      2.00000
    344       0.1366      2.00000
    345       0.1654      2.00000
    346       0.1724      2.00000
    347       0.1917      2.00000
    348       0.2134      2.00000
    349       0.2284      2.00000
    350       0.2534      2.00000
    351       0.2540      2.00000
    352       0.2820      2.00000
    353       0.3042      2.00000
    354       0.3321      2.00000
    355       0.3412      2.00000
    356       0.3830      2.00000
    357       0.4062      2.00000
    358       0.4245      2.00000
    359       0.4506      2.00000
    360       0.4795      2.00000
    361       0.4867      2.00000
    362       0.5183      2.00000
    363       0.5526      2.00000
    364       0.5633      2.00000
    365       0.6420      2.00000
    366       0.6765      2.00000
    367       0.6942      2.00000
    368       0.7208      2.00000
    369       0.7363      2.00000
    370       0.8013      2.00000
    371       0.8788      2.00000
    372       0.9202      2.00000
    373       0.9506      2.00000
    374       0.9843      2.00000
    375       1.0160      2.00000
    376       1.0462      2.00000
    377       1.0654      2.00000
    378       1.0889      2.00000
    379       1.0915      2.00000
    380       1.1084      2.00000
    381       1.1159      2.00000
    382       1.1533      2.00000
    383       1.1712      2.00000
    384       1.1986      2.00000
    385       1.2069      2.00000
    386       1.2127      2.00000
    387       1.2345      2.00000
    388       1.2451      2.00000
    389       1.2518      2.00000
    390       1.2638      2.00000
    391       1.2790      2.00000
    392       1.2940      2.00000
    393       1.3176      2.00000
    394       1.3305      2.00000
    395       1.3474      2.00000
    396       1.3563      2.00000
    397       1.3736      2.00000
    398       1.3856      2.00000
    399       1.4022      2.00000
    400       1.4179      2.00000
    401       1.4388      2.00000
    402       1.4432      2.00000
    403       1.4470      2.00000
    404       1.4651      2.00000
    405       1.4768      2.00000
    406       1.4947      2.00000
    407       1.5021      2.00000
    408       1.5087      2.00000
    409       1.5167      2.00000
    410       1.5249      2.00000
    411       1.5535      2.00000
    412       1.5742      2.00000
    413       1.5950      2.00000
    414       1.6069      2.00000
    415       1.6174      2.00000
    416       1.6197      2.00000
    417       1.6404      2.00000
    418       1.6687      2.00000
    419       1.6865      2.00000
    420       1.7078      2.00000
    421       1.7191      2.00000
    422       1.7369      2.00000
    423       1.7556      2.00000
    424       1.7827      2.00000
    425       1.8012      2.00000
    426       1.8108      2.00000
    427       1.8316      2.00000
    428       1.8765      2.00000
    429       1.9289      2.00000
    430       1.9624      2.00000
    431       1.9925      2.00000
    432       2.0381      2.00000
    433       7.1559      0.00000
    434       7.8598      0.00000
    435       7.9826      0.00000
    436       8.0774      0.00000
    437       8.1084      0.00000
    438       8.1679      0.00000
    439       8.2605      0.00000
    440       8.2924      0.00000
    441       8.3913      0.00000
    442       8.4546      0.00000
    443       8.4706      0.00000
    444       8.4876      0.00000
    445       8.5261      0.00000
    446       8.5771      0.00000
    447       8.6172      0.00000
    448       8.6240      0.00000
    449       8.6580      0.00000
    450       8.6886      0.00000
    451       8.7283      0.00000
    452       8.7513      0.00000
    453       8.7645      0.00000
    454       8.7842      0.00000
    455       8.8146      0.00000
    456       8.8352      0.00000
    457       8.8704      0.00000
    458       8.8851      0.00000
    459       8.9113      0.00000
    460       8.9257      0.00000
    461       8.9395      0.00000
    462       8.9562      0.00000
    463       8.9931      0.00000
    464       9.0079      0.00000
    465       9.0258      0.00000
    466       9.0306      0.00000
    467       9.0599      0.00000
    468       9.0938      0.00000
    469       9.1089      0.00000
    470       9.1377      0.00000
    471       9.1453      0.00000
    472       9.1567      0.00000
    473       9.1676      0.00000
    474       9.1919      0.00000
    475       9.1949      0.00000
    476       9.2148      0.00000
    477       9.2252      0.00000
    478       9.2356      0.00000
    479       9.2642      0.00000
    480       9.2783      0.00000
    481       9.2949      0.00000
    482       9.3019      0.00000
    483       9.3222      0.00000
    484       9.3447      0.00000
    485       9.3525      0.00000
    486       9.3578      0.00000
    487       9.3696      0.00000
    488       9.3816      0.00000
    489       9.4067      0.00000
    490       9.4212      0.00000
    491       9.4294      0.00000
    492       9.4429      0.00000
    493       9.4588      0.00000
    494       9.4815      0.00000
    495       9.5021      0.00000
    496       9.5198      0.00000
    497       9.5253      0.00000
    498       9.5363      0.00000
    499       9.5425      0.00000
    500       9.5550      0.00000
    501       9.5733      0.00000
    502       9.5840      0.00000
    503       9.5992      0.00000
    504       9.6054      0.00000
    505       9.6194      0.00000
    506       9.6322      0.00000
    507       9.6483      0.00000
    508       9.6668      0.00000
    509       9.6696      0.00000
    510       9.6865      0.00000
    511       9.6928      0.00000
    512       9.7159      0.00000
    513       9.7325      0.00000
    514       9.7390      0.00000
    515       9.7442      0.00000
    516       9.7711      0.00000
    517       9.8144      0.00000
    518       9.8190      0.00000
    519       9.8307      0.00000
    520       9.8405      0.00000
    521       9.8618      0.00000
    522       9.8717      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2823      2.00000
      2     -36.2537      2.00000
      3     -36.2197      2.00000
      4     -36.1884      2.00000
      5     -36.1361      2.00000
      6     -36.1276      2.00000
      7     -36.1140      2.00000
      8     -36.0349      2.00000
      9     -35.9809      2.00000
     10     -35.9280      2.00000
     11     -35.8450      2.00000
     12     -35.8252      2.00000
     13     -35.8170      2.00000
     14     -35.8069      2.00000
     15     -35.7672      2.00000
     16     -35.7323      2.00000
     17     -35.7072      2.00000
     18     -35.6998      2.00000
     19     -35.6980      2.00000
     20     -35.6903      2.00000
     21     -35.6525      2.00000
     22     -35.5649      2.00000
     23     -35.5600      2.00000
     24     -35.5498      2.00000
     25     -35.5156      2.00000
     26     -35.5090      2.00000
     27     -35.5015      2.00000
     28     -35.4485      2.00000
     29     -35.4437      2.00000
     30     -35.4362      2.00000
     31     -19.3049      2.00000
     32     -18.6501      2.00000
     33     -18.5530      2.00000
     34     -18.4529      2.00000
     35     -18.3924      2.00000
     36     -18.3442      2.00000
     37     -18.3015      2.00000
     38     -18.2738      2.00000
     39     -18.2138      2.00000
     40     -18.2059      2.00000
     41     -18.1300      2.00000
     42     -18.0963      2.00000
     43     -18.0384      2.00000
     44     -18.0303      2.00000
     45     -18.0172      2.00000
     46     -18.0041      2.00000
     47     -17.9814      2.00000
     48     -17.9171      2.00000
     49     -17.8534      2.00000
     50     -17.6406      2.00000
     51     -17.5923      2.00000
     52     -17.4925      2.00000
     53     -17.4701      2.00000
     54     -17.4613      2.00000
     55     -17.4536      2.00000
     56     -17.4381      2.00000
     57     -17.3851      2.00000
     58     -17.3741      2.00000
     59     -17.3443      2.00000
     60     -17.3302      2.00000
     61     -17.3178      2.00000
     62     -17.2948      2.00000
     63     -17.2817      2.00000
     64     -17.2485      2.00000
     65     -17.2317      2.00000
     66     -17.2216      2.00000
     67     -17.2106      2.00000
     68     -17.1920      2.00000
     69     -17.1867      2.00000
     70     -17.1692      2.00000
     71     -17.1634      2.00000
     72     -17.1547      2.00000
     73     -17.1335      2.00000
     74     -17.1256      2.00000
     75     -17.1019      2.00000
     76     -17.0907      2.00000
     77     -17.0743      2.00000
     78     -17.0612      2.00000
     79     -17.0605      2.00000
     80     -17.0419      2.00000
     81     -17.0330      2.00000
     82     -17.0207      2.00000
     83     -17.0203      2.00000
     84     -16.9973      2.00000
     85     -16.9848      2.00000
     86     -16.9780      2.00000
     87     -16.9750      2.00000
     88     -16.9699      2.00000
     89     -16.9521      2.00000
     90     -16.9480      2.00000
     91     -16.9372      2.00000
     92     -16.9240      2.00000
     93     -16.9185      2.00000
     94     -16.9127      2.00000
     95     -16.8874      2.00000
     96     -16.8788      2.00000
     97     -16.8693      2.00000
     98     -16.8587      2.00000
     99     -16.8471      2.00000
    100     -16.8378      2.00000
    101     -16.8367      2.00000
    102     -16.8165      2.00000
    103     -16.8124      2.00000
    104     -16.7982      2.00000
    105     -16.7837      2.00000
    106     -16.7818      2.00000
    107     -16.7756      2.00000
    108     -16.7692      2.00000
    109     -16.7536      2.00000
    110     -16.7511      2.00000
    111     -16.7392      2.00000
    112     -16.7359      2.00000
    113     -16.7192      2.00000
    114     -16.7098      2.00000
    115     -16.7059      2.00000
    116     -16.6967      2.00000
    117     -16.6831      2.00000
    118     -16.6745      2.00000
    119     -16.6652      2.00000
    120     -16.6432      2.00000
    121     -16.6296      2.00000
    122     -16.6250      2.00000
    123     -16.6071      2.00000
    124     -16.5958      2.00000
    125     -16.5920      2.00000
    126     -16.5833      2.00000
    127     -16.5760      2.00000
    128     -16.5626      2.00000
    129     -16.5520      2.00000
    130     -16.5499      2.00000
    131     -16.5366      2.00000
    132     -16.4992      2.00000
    133     -16.4770      2.00000
    134     -16.4504      2.00000
    135     -16.4391      2.00000
    136     -16.4099      2.00000
    137     -16.4026      2.00000
    138     -16.3737      2.00000
    139     -16.3467      2.00000
    140     -15.7410      2.00000
    141     -15.6736      2.00000
    142     -15.6368      2.00000
    143     -15.5909      2.00000
    144     -15.5402      2.00000
    145     -15.4928      2.00000
    146     -15.4852      2.00000
    147     -15.4506      2.00000
    148     -15.4465      2.00000
    149     -15.4049      2.00000
    150     -15.3904      2.00000
    151     -15.3777      2.00000
    152     -15.3435      2.00000
    153     -15.3404      2.00000
    154     -15.3197      2.00000
    155     -15.3170      2.00000
    156     -15.3068      2.00000
    157     -15.2842      2.00000
    158     -15.2468      2.00000
    159     -15.2340      2.00000
    160     -15.2178      2.00000
    161     -15.2139      2.00000
    162     -15.2019      2.00000
    163     -15.1906      2.00000
    164     -15.1765      2.00000
    165     -15.1747      2.00000
    166     -15.1679      2.00000
    167     -15.1579      2.00000
    168     -15.1365      2.00000
    169     -15.1093      2.00000
    170     -15.0975      2.00000
    171     -15.0896      2.00000
    172     -15.0781      2.00000
    173     -15.0530      2.00000
    174     -15.0483      2.00000
    175     -15.0401      2.00000
    176     -15.0106      2.00000
    177     -15.0011      2.00000
    178     -14.9875      2.00000
    179     -14.9788      2.00000
    180     -14.9541      2.00000
    181     -14.9356      2.00000
    182     -14.9209      2.00000
    183     -14.9116      2.00000
    184     -14.8961      2.00000
    185     -14.8899      2.00000
    186     -14.8704      2.00000
    187     -14.8576      2.00000
    188     -14.8440      2.00000
    189     -14.8298      2.00000
    190     -14.7992      2.00000
    191     -14.7739      2.00000
    192     -14.7636      2.00000
    193     -14.7421      2.00000
    194     -14.7258      2.00000
    195     -14.6719      2.00000
    196     -14.5828      2.00000
    197     -14.5260      2.00000
    198     -14.4605      2.00000
    199      -7.1719      2.00000
    200      -5.4026      2.00000
    201      -5.3103      2.00000
    202      -5.2097      2.00000
    203      -5.1034      2.00000
    204      -5.0679      2.00000
    205      -4.9947      2.00000
    206      -4.9771      2.00000
    207      -4.9643      2.00000
    208      -4.9364      2.00000
    209      -4.8847      2.00000
    210      -4.8021      2.00000
    211      -4.7908      2.00000
    212      -4.7536      2.00000
    213      -4.7058      2.00000
    214      -4.6799      2.00000
    215      -4.6613      2.00000
    216      -4.6057      2.00000
    217      -4.5403      2.00000
    218      -3.6726      2.00000
    219      -3.4987      2.00000
    220      -3.3746      2.00000
    221      -3.2527      2.00000
    222      -3.2299      2.00000
    223      -3.1325      2.00000
    224      -3.1162      2.00000
    225      -3.0840      2.00000
    226      -3.0662      2.00000
    227      -3.0409      2.00000
    228      -3.0109      2.00000
    229      -2.9865      2.00000
    230      -2.9659      2.00000
    231      -2.9625      2.00000
    232      -2.9437      2.00000
    233      -2.9287      2.00000
    234      -2.8942      2.00000
    235      -2.8669      2.00000
    236      -2.8453      2.00000
    237      -2.8014      2.00000
    238      -2.7860      2.00000
    239      -2.7637      2.00000
    240      -2.7423      2.00000
    241      -2.7355      2.00000
    242      -2.7351      2.00000
    243      -2.7194      2.00000
    244      -2.7122      2.00000
    245      -2.6842      2.00000
    246      -2.6672      2.00000
    247      -2.6556      2.00000
    248      -2.6298      2.00000
    249      -2.6277      2.00000
    250      -2.6027      2.00000
    251      -2.5934      2.00000
    252      -2.5635      2.00000
    253      -2.5535      2.00000
    254      -2.5508      2.00000
    255      -2.5164      2.00000
    256      -2.4984      2.00000
    257      -2.4774      2.00000
    258      -2.4442      2.00000
    259      -2.4237      2.00000
    260      -2.4083      2.00000
    261      -2.3934      2.00000
    262      -2.3827      2.00000
    263      -2.3466      2.00000
    264      -2.3332      2.00000
    265      -2.2908      2.00000
    266      -2.2733      2.00000
    267      -2.2512      2.00000
    268      -2.2261      2.00000
    269      -2.2065      2.00000
    270      -2.1784      2.00000
    271      -2.1584      2.00000
    272      -2.1462      2.00000
    273      -2.1200      2.00000
    274      -2.0890      2.00000
    275      -2.0411      2.00000
    276      -1.9788      2.00000
    277      -1.8138      2.00000
    278      -1.6577      2.00000
    279      -1.2136      2.00000
    280      -1.1317      2.00000
    281      -1.0491      2.00000
    282      -1.0478      2.00000
    283      -0.9952      2.00000
    284      -0.9590      2.00000
    285      -0.9485      2.00000
    286      -0.8692      2.00000
    287      -0.8484      2.00000
    288      -0.8070      2.00000
    289      -0.7937      2.00000
    290      -0.7780      2.00000
    291      -0.7592      2.00000
    292      -0.7327      2.00000
    293      -0.7143      2.00000
    294      -0.7020      2.00000
    295      -0.6964      2.00000
    296      -0.6756      2.00000
    297      -0.6634      2.00000
    298      -0.6286      2.00000
    299      -0.6216      2.00000
    300      -0.6168      2.00000
    301      -0.6056      2.00000
    302      -0.5601      2.00000
    303      -0.5465      2.00000
    304      -0.5354      2.00000
    305      -0.5219      2.00000
    306      -0.4921      2.00000
    307      -0.4590      2.00000
    308      -0.4466      2.00000
    309      -0.4373      2.00000
    310      -0.4232      2.00000
    311      -0.3856      2.00000
    312      -0.3765      2.00000
    313      -0.3641      2.00000
    314      -0.3473      2.00000
    315      -0.3400      2.00000
    316      -0.3139      2.00000
    317      -0.3059      2.00000
    318      -0.3001      2.00000
    319      -0.2863      2.00000
    320      -0.2769      2.00000
    321      -0.2666      2.00000
    322      -0.2346      2.00000
    323      -0.2260      2.00000
    324      -0.2135      2.00000
    325      -0.2046      2.00000
    326      -0.1924      2.00000
    327      -0.1788      2.00000
    328      -0.1570      2.00000
    329      -0.1381      2.00000
    330      -0.1289      2.00000
    331      -0.1153      2.00000
    332      -0.1103      2.00000
    333      -0.0879      2.00000
    334      -0.0606      2.00000
    335      -0.0389      2.00000
    336      -0.0041      2.00000
    337       0.0041      2.00000
    338       0.0179      2.00000
    339       0.0503      2.00000
    340       0.0578      2.00000
    341       0.0679      2.00000
    342       0.0876      2.00000
    343       0.1011      2.00000
    344       0.1318      2.00000
    345       0.1532      2.00000
    346       0.1789      2.00000
    347       0.2095      2.00000
    348       0.2155      2.00000
    349       0.2192      2.00000
    350       0.2461      2.00000
    351       0.2569      2.00000
    352       0.2830      2.00000
    353       0.3016      2.00000
    354       0.3369      2.00000
    355       0.3453      2.00000
    356       0.3818      2.00000
    357       0.4104      2.00000
    358       0.4173      2.00000
    359       0.4474      2.00000
    360       0.4764      2.00000
    361       0.4948      2.00000
    362       0.5262      2.00000
    363       0.5479      2.00000
    364       0.5602      2.00000
    365       0.6443      2.00000
    366       0.6735      2.00000
    367       0.6974      2.00000
    368       0.7143      2.00000
    369       0.7205      2.00000
    370       0.8631      2.00000
    371       0.8821      2.00000
    372       0.9153      2.00000
    373       0.9522      2.00000
    374       0.9949      2.00000
    375       1.0187      2.00000
    376       1.0229      2.00000
    377       1.0645      2.00000
    378       1.0693      2.00000
    379       1.0791      2.00000
    380       1.1139      2.00000
    381       1.1263      2.00000
    382       1.1516      2.00000
    383       1.1715      2.00000
    384       1.1931      2.00000
    385       1.2101      2.00000
    386       1.2177      2.00000
    387       1.2316      2.00000
    388       1.2402      2.00000
    389       1.2498      2.00000
    390       1.2644      2.00000
    391       1.2804      2.00000
    392       1.2942      2.00000
    393       1.3104      2.00000
    394       1.3317      2.00000
    395       1.3519      2.00000
    396       1.3655      2.00000
    397       1.3764      2.00000
    398       1.3950      2.00000
    399       1.4059      2.00000
    400       1.4073      2.00000
    401       1.4185      2.00000
    402       1.4358      2.00000
    403       1.4364      2.00000
    404       1.4569      2.00000
    405       1.4737      2.00000
    406       1.4831      2.00000
    407       1.4968      2.00000
    408       1.5125      2.00000
    409       1.5233      2.00000
    410       1.5488      2.00000
    411       1.5581      2.00000
    412       1.5689      2.00000
    413       1.5990      2.00000
    414       1.6039      2.00000
    415       1.6141      2.00000
    416       1.6179      2.00000
    417       1.6531      2.00000
    418       1.6594      2.00000
    419       1.6889      2.00000
    420       1.7061      2.00000
    421       1.7145      2.00000
    422       1.7347      2.00000
    423       1.7615      2.00000
    424       1.7785      2.00000
    425       1.7996      2.00000
    426       1.8111      2.00000
    427       1.8333      2.00000
    428       1.8771      2.00000
    429       1.9300      2.00000
    430       1.9652      2.00000
    431       1.9910      2.00000
    432       2.0376      2.00000
    433       7.1047      0.00000
    434       7.9160      0.00000
    435       7.9635      0.00000
    436       8.0599      0.00000
    437       8.1008      0.00000
    438       8.1517      0.00000
    439       8.2762      0.00000
    440       8.3226      0.00000
    441       8.3943      0.00000
    442       8.4725      0.00000
    443       8.4930      0.00000
    444       8.5107      0.00000
    445       8.5490      0.00000
    446       8.5699      0.00000
    447       8.5902      0.00000
    448       8.6173      0.00000
    449       8.6477      0.00000
    450       8.6672      0.00000
    451       8.6794      0.00000
    452       8.7283      0.00000
    453       8.7487      0.00000
    454       8.7977      0.00000
    455       8.8240      0.00000
    456       8.8338      0.00000
    457       8.8622      0.00000
    458       8.8776      0.00000
    459       8.9023      0.00000
    460       8.9340      0.00000
    461       8.9587      0.00000
    462       8.9778      0.00000
    463       9.0043      0.00000
    464       9.0053      0.00000
    465       9.0194      0.00000
    466       9.0446      0.00000
    467       9.0630      0.00000
    468       9.0973      0.00000
    469       9.1063      0.00000
    470       9.1184      0.00000
    471       9.1435      0.00000
    472       9.1605      0.00000
    473       9.1759      0.00000
    474       9.1979      0.00000
    475       9.2107      0.00000
    476       9.2249      0.00000
    477       9.2270      0.00000
    478       9.2404      0.00000
    479       9.2507      0.00000
    480       9.2702      0.00000
    481       9.2810      0.00000
    482       9.2939      0.00000
    483       9.3271      0.00000
    484       9.3316      0.00000
    485       9.3495      0.00000
    486       9.3614      0.00000
    487       9.3657      0.00000
    488       9.3859      0.00000
    489       9.3995      0.00000
    490       9.4206      0.00000
    491       9.4244      0.00000
    492       9.4337      0.00000
    493       9.4691      0.00000
    494       9.4752      0.00000
    495       9.4962      0.00000
    496       9.5114      0.00000
    497       9.5266      0.00000
    498       9.5454      0.00000
    499       9.5549      0.00000
    500       9.5623      0.00000
    501       9.5776      0.00000
    502       9.5813      0.00000
    503       9.5996      0.00000
    504       9.6124      0.00000
    505       9.6194      0.00000
    506       9.6339      0.00000
    507       9.6546      0.00000
    508       9.6662      0.00000
    509       9.6876      0.00000
    510       9.7013      0.00000
    511       9.7082      0.00000
    512       9.7192      0.00000
    513       9.7237      0.00000
    514       9.7538      0.00000
    515       9.7646      0.00000
    516       9.7816      0.00000
    517       9.7972      0.00000
    518       9.8200      0.00000
    519       9.8343      0.00000
    520       9.8460      0.00000
    521       9.8573      0.00000
    522       9.8695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.33
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16923.24997-16792.70131-15840.39795    43.75784   -13.83879   -47.15689
  Hartree  5572.80210  5628.18917  6099.85533    18.50712     2.95468   -20.80127
  E(xc)   -4053.69107 -4053.13356 -4048.83751     0.18511    -0.21666    -0.10407
  Local   -1926.42975 -2090.94195 -3463.18199   -52.05740    -0.38798    61.58212
  n-local -2183.60813 -2182.76618 -2199.69264     1.43777     0.88877    -0.44033
  augment  1164.24867  1162.77782  1165.62158    -0.85947     0.60449     0.49471
  Kinetic 15137.30320 15113.02552 15072.86219   -15.40211     9.26445     6.04102
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.72148   -51.64700   -49.86751    -4.43114    -0.73103    -0.38471
  in kB     -47.64342   -50.50421   -48.76409    -4.33309    -0.71486    -0.37620
  external pressure =      -48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.382E+01 0.973E+02   -.113E+03 0.572E+01 -.124E+03   0.178E+02 -.954E+01 0.266E+02   -.232E-04 0.110E-04 0.324E-03
   0.101E+03 -.127E+01 0.107E+03   -.121E+03 0.868E+01 -.133E+03   0.204E+02 -.742E+01 0.264E+02   0.460E-05 0.972E-05 0.287E-03
   0.105E+03 0.277E+01 0.898E+02   -.123E+03 0.718E+01 -.115E+03   0.177E+02 -.995E+01 0.255E+02   -.204E-03 -.464E-04 -.569E-03
   -.895E+02 0.170E+01 -.966E+02   0.106E+03 -.131E+02 0.123E+03   -.162E+02 0.114E+02 -.265E+02   -.138E-03 0.205E-04 -.270E-03
   -.107E+03 -.313E+01 -.104E+03   0.126E+03 -.607E+01 0.131E+03   -.189E+02 0.919E+01 -.275E+02   -.960E-04 -.112E-03 -.133E-03
   -.887E+02 -.197E+01 -.104E+03   0.105E+03 -.859E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   0.228E-04 -.117E-04 0.423E-03
   -.501E+02 0.791E+02 0.972E+02   0.509E+02 -.990E+02 -.124E+03   -.880E+00 0.199E+02 0.266E+02   0.514E-05 -.102E-04 0.329E-03
   -.589E+02 0.822E+02 0.106E+03   0.631E+02 -.103E+03 -.133E+03   -.419E+01 0.209E+02 0.268E+02   -.119E-03 0.176E-04 0.274E-03
   -.572E+02 0.897E+02 0.858E+02   0.577E+02 -.110E+03 -.111E+03   -.535E+00 0.204E+02 0.250E+02   0.343E-03 -.165E-03 -.558E-03
   0.436E+02 -.732E+02 -.914E+02   -.421E+02 0.927E+02 0.118E+03   -.160E+01 -.195E+02 -.264E+02   0.140E-03 -.193E-03 -.285E-03
   0.659E+02 -.852E+02 -.104E+03   -.683E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.274E+02   -.538E-04 0.371E-04 -.829E-04
   0.451E+02 -.755E+02 -.104E+03   -.445E+02 0.952E+02 0.131E+03   -.680E+00 -.197E+02 -.274E+02   -.118E-04 -.206E-05 0.446E-03
   -.420E+02 -.821E+02 0.978E+02   0.589E+02 0.922E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.251E-04 0.148E-04 0.325E-03
   -.418E+02 -.847E+02 0.103E+03   0.592E+02 0.947E+02 -.130E+03   -.174E+02 -.101E+02 0.273E+02   0.678E-04 0.449E-03 0.310E-03
   -.459E+02 -.895E+02 0.973E+02   0.631E+02 0.993E+02 -.123E+03   -.172E+02 -.982E+01 0.259E+02   0.282E-04 0.371E-03 -.601E-03
   0.389E+02 0.731E+02 -.106E+03   -.558E+02 -.806E+02 0.134E+03   0.169E+02 0.747E+01 -.276E+02   0.543E-04 0.277E-03 -.277E-03
   0.494E+02 0.822E+02 -.966E+02   -.668E+02 -.916E+02 0.124E+03   0.174E+02 0.938E+01 -.275E+02   0.719E-04 0.351E-03 -.429E-03
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   -.175E-04 -.552E-04 0.373E-03
   -.915E+02 -.550E+01 0.992E+02   0.109E+03 -.353E+01 -.126E+03   -.175E+02 0.902E+01 0.272E+02   0.112E-03 0.538E-04 -.533E-03
   -.949E+02 -.459E+01 0.105E+03   0.111E+03 -.556E+01 -.133E+03   -.160E+02 0.102E+02 0.287E+02   -.201E-03 -.179E-03 0.656E-03
   -.929E+02 -.221E+01 0.985E+02   0.110E+03 -.741E+01 -.125E+03   -.171E+02 0.962E+01 0.263E+02   0.492E-04 0.207E-04 -.142E-03
   0.850E+02 -.540E+00 -.105E+03   -.101E+03 0.112E+02 0.132E+03   0.160E+02 -.106E+02 -.273E+02   -.192E-04 0.447E-04 -.349E-03
   0.878E+02 -.803E+01 -.868E+02   -.102E+03 0.194E+02 0.114E+03   0.146E+02 -.114E+02 -.272E+02   -.330E-03 -.203E-05 0.890E-03
   0.850E+02 0.416E+01 -.106E+03   -.101E+03 0.607E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.444E-04 0.965E-04 -.449E-03
   0.529E+02 -.790E+02 0.989E+02   -.534E+02 0.992E+02 -.126E+03   0.484E+00 -.202E+02 0.272E+02   -.907E-04 0.269E-04 -.573E-03
   0.585E+02 -.756E+02 0.104E+03   -.577E+02 0.949E+02 -.132E+03   -.845E+00 -.192E+02 0.283E+02   0.100E-03 -.512E-04 0.691E-03
   0.505E+02 -.793E+02 0.989E+02   -.505E+02 0.990E+02 -.125E+03   0.621E-01 -.196E+02 0.265E+02   -.924E-04 -.789E-05 -.147E-03
   -.438E+02 0.749E+02 -.104E+03   0.424E+02 -.942E+02 0.131E+03   0.138E+01 0.193E+02 -.272E+02   -.256E-04 -.438E-04 -.336E-03
   -.429E+02 0.808E+02 -.818E+02   0.397E+02 -.999E+02 0.108E+03   0.312E+01 0.190E+02 -.261E+02   0.345E-03 -.115E-03 0.850E-03
   -.466E+02 0.752E+02 -.105E+03   0.457E+02 -.950E+02 0.133E+03   0.909E+00 0.197E+02 -.283E+02   0.535E-04 -.462E-04 -.480E-03
   0.411E+02 0.846E+02 0.992E+02   -.578E+02 -.965E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   0.360E-04 -.166E-04 -.612E-03
   0.480E+02 0.782E+02 0.104E+03   -.649E+02 -.893E+02 -.130E+03   0.169E+02 0.109E+02 0.261E+02   0.183E-03 0.152E-02 0.573E-03
   0.452E+02 0.820E+02 0.954E+02   -.624E+02 -.921E+02 -.121E+03   0.172E+02 0.101E+02 0.260E+02   0.904E-04 -.154E-05 -.186E-03
   -.440E+02 -.754E+02 -.104E+03   0.616E+02 0.844E+02 0.131E+03   -.176E+02 -.901E+01 -.270E+02   0.712E-04 -.154E-04 -.327E-03
   -.506E+02 -.651E+02 -.935E+02   0.680E+02 0.734E+02 0.119E+03   -.174E+02 -.834E+01 -.255E+02   0.714E-04 0.726E-03 0.106E-02
   -.422E+02 -.799E+02 -.104E+03   0.599E+02 0.896E+02 0.132E+03   -.177E+02 -.969E+01 -.280E+02   0.646E-06 -.143E-03 -.384E-03
   -.654E+02 -.237E+02 -.460E+01   0.911E+02 0.428E+02 0.493E+01   -.257E+02 -.191E+02 -.325E+00   -.366E-04 -.422E-04 -.161E-04
   -.731E+02 -.243E+02 0.156E+01   0.990E+02 0.440E+02 -.638E+00   -.259E+02 -.197E+02 -.893E+00   0.773E-04 -.166E-04 0.606E-03
   -.644E+02 -.240E+02 -.425E+01   0.903E+02 0.428E+02 0.480E+01   -.259E+02 -.188E+02 -.555E+00   -.131E-03 -.266E-03 -.724E-03
   0.636E+02 0.250E+02 0.132E+01   -.895E+02 -.439E+02 -.157E+01   0.259E+02 0.189E+02 0.239E+00   -.720E-04 -.154E-03 -.564E-03
   0.729E+02 0.241E+02 0.732E+01   -.973E+02 -.449E+02 -.809E+01   0.245E+02 0.208E+02 0.778E+00   -.228E-03 0.147E-03 0.346E-03
   0.636E+02 0.236E+02 -.136E+01   -.893E+02 -.428E+02 0.142E+01   0.257E+02 0.192E+02 -.581E-01   -.187E-04 0.660E-05 0.210E-03
   0.522E+02 -.413E+02 -.449E+01   -.817E+02 0.540E+02 0.460E+01   0.294E+02 -.128E+02 -.107E+00   0.679E-04 0.394E-05 0.394E-05
   0.548E+02 -.324E+02 0.199E+01   -.844E+02 0.455E+02 -.215E+01   0.296E+02 -.131E+02 0.176E+00   0.136E-03 -.784E-05 0.611E-03
   0.510E+02 -.463E+02 -.216E+01   -.802E+02 0.592E+02 0.278E+01   0.292E+02 -.130E+02 -.623E+00   0.336E-03 -.655E-04 -.672E-03
   -.521E+02 0.478E+02 0.920E-01   0.812E+02 -.605E+02 -.506E+00   -.291E+02 0.127E+02 0.411E+00   0.169E-03 0.725E-04 -.576E-03
   -.563E+02 0.242E+02 0.881E+01   0.870E+02 -.346E+02 -.947E+01   -.307E+02 0.103E+02 0.679E+00   0.493E-04 0.644E-03 0.226E-03
   -.528E+02 0.431E+02 -.157E+01   0.822E+02 -.558E+02 0.150E+01   -.295E+02 0.127E+02 0.728E-01   0.843E-06 0.338E-04 0.171E-03
   0.111E+02 0.662E+02 -.144E+00   -.736E+01 -.980E+02 -.913E-01   -.372E+01 0.318E+02 0.235E+00   -.140E-04 0.344E-04 0.875E-05
   -.204E+01 0.661E+02 0.111E+02   0.691E+01 -.979E+02 -.113E+02   -.483E+01 0.318E+02 0.224E+00   -.392E-03 0.469E-05 0.749E-03
   0.107E+02 0.686E+02 -.158E+01   -.703E+01 -.100E+03 0.175E+01   -.362E+01 0.318E+02 -.177E+00   -.114E-03 0.298E-03 -.669E-03
   -.884E+01 -.700E+02 -.866E+01   0.532E+01 0.102E+03 0.934E+01   0.352E+01 -.320E+02 -.684E+00   -.149E-04 0.182E-03 -.558E-03
   0.221E+01 -.652E+02 0.212E+01   -.842E+01 0.968E+02 -.228E+01   0.624E+01 -.316E+02 0.167E+00   -.259E-03 -.956E-04 0.330E-03
   -.103E+02 -.666E+02 -.416E+01   0.648E+01 0.985E+02 0.454E+01   0.379E+01 -.319E+02 -.379E+00   0.706E-05 0.163E-04 0.197E-03
   -.859E+02 0.127E+02 0.832E+00   0.114E+03 0.210E+01 -.177E+01   -.285E+02 -.148E+02 0.938E+00   0.433E-04 0.613E-04 0.149E-04
   -.832E+02 0.381E+01 0.287E+02   0.111E+03 0.116E+02 -.324E+02   -.280E+02 -.154E+02 0.376E+01   -.855E-04 0.304E-04 0.651E-03
   -.873E+02 0.134E+02 -.431E+00   0.116E+03 0.155E+01 -.245E+00   -.285E+02 -.149E+02 0.687E+00   0.359E-04 0.784E-04 -.690E-03
   0.847E+02 -.149E+02 -.145E+01   -.113E+03 0.616E-01 0.808E+00   0.285E+02 0.148E+02 0.657E+00   0.793E-04 0.557E-04 -.587E-03
   0.643E+02 0.556E+01 -.115E+02   -.903E+02 -.223E+02 0.134E+02   0.261E+02 0.167E+02 -.192E+01   -.172E-03 0.181E-04 0.411E-03
   0.855E+02 -.136E+02 0.155E+00   -.114E+03 -.120E+01 -.544E+00   0.284E+02 0.148E+02 0.396E+00   0.315E-04 0.479E-04 0.149E-03
   0.325E+02 -.803E+02 0.223E+01   -.595E+02 0.975E+02 -.331E+01   0.270E+02 -.172E+02 0.108E+01   -.610E-04 0.183E-04 0.719E-05
   0.378E+02 -.729E+02 0.138E+02   -.651E+02 0.898E+02 -.167E+02   0.273E+02 -.169E+02 0.286E+01   0.119E-03 -.171E-03 0.636E-03
   0.327E+02 -.836E+02 0.228E+01   -.599E+02 0.101E+03 -.326E+01   0.272E+02 -.175E+02 0.101E+01   -.155E-03 0.706E-04 -.763E-03
   -.338E+02 0.841E+02 -.827E+00   0.609E+02 -.102E+03 0.126E+00   -.272E+02 0.175E+02 0.716E+00   -.746E-04 0.137E-04 -.599E-03
   -.482E+02 0.576E+02 -.191E+01   0.760E+02 -.716E+02 0.330E+01   -.278E+02 0.140E+02 -.140E+01   0.162E-03 -.205E-03 0.382E-03
   -.312E+02 0.808E+02 -.277E+01   0.583E+02 -.981E+02 0.270E+01   -.270E+02 0.172E+02 0.692E-01   -.438E-04 -.633E-05 0.177E-03
   0.551E+02 0.678E+02 -.412E+01   -.565E+02 -.999E+02 0.383E+01   0.146E+01 0.321E+02 0.300E+00   0.353E-04 -.217E-04 -.143E-04
   0.661E+02 0.736E+02 0.225E+00   -.687E+02 -.106E+03 -.143E+00   0.256E+01 0.323E+02 -.503E-01   0.133E-03 0.611E-04 0.425E-03
   0.548E+02 0.669E+02 -.244E+01   -.563E+02 -.991E+02 0.253E+01   0.152E+01 0.322E+02 -.650E-01   -.515E-05 -.282E-04 -.803E-03
   -.529E+02 -.666E+02 0.962E+01   0.543E+02 0.985E+02 -.119E+02   -.140E+01 -.319E+02 0.232E+01   0.647E-04 -.282E-04 -.644E-03
   -.418E+02 -.593E+02 0.132E+02   0.414E+02 0.906E+02 -.145E+02   0.342E+00 -.314E+02 0.127E+01   0.134E-03 0.277E-03 0.586E-03
   -.547E+02 -.682E+02 0.231E+01   0.561E+02 0.100E+03 -.312E+01   -.139E+01 -.320E+02 0.808E+00   0.544E-04 -.634E-04 0.136E-03
   -.140E+00 0.261E+00 0.278E+02   0.206E+00 0.262E-01 -.607E+02   -.665E-01 -.288E+00 0.329E+02   -.156E-04 -.171E-04 0.619E-04
   -.212E+02 -.495E+02 0.136E+02   0.314E+02 0.733E+02 -.325E+02   -.102E+02 -.237E+02 0.188E+02   -.750E-03 -.168E-02 0.312E-02
   0.116E+01 0.208E+01 0.418E+02   -.136E+01 -.212E+01 -.748E+02   0.200E+00 0.397E-01 0.330E+02   -.166E-04 -.353E-04 -.816E-03
   0.768E+00 -.884E+00 0.232E+02   -.479E+00 0.199E+01 -.561E+02   -.293E+00 -.112E+01 0.328E+02   -.211E-04 0.408E-05 -.914E-03
   0.193E+02 0.416E+02 -.558E+01   -.360E+02 -.782E+02 -.196E+01   0.168E+02 0.367E+02 0.753E+01   -.640E-03 -.644E-03 0.689E-03
   0.467E-01 0.431E+00 0.312E+02   -.101E+00 -.366E+00 -.641E+02   0.540E-01 -.640E-01 0.329E+02   -.680E-07 -.243E-04 0.342E-03
   0.105E+03 0.448E+02 -.241E+01   -.104E+03 -.457E+02 0.244E+01   -.192E+01 0.825E+00 -.249E-01   -.536E-05 -.527E-04 -.301E-04
   0.101E+03 0.458E+02 0.605E+01   -.985E+02 -.460E+02 -.626E+01   -.234E+01 0.113E+00 0.199E+00   0.422E-03 0.113E-02 0.141E-02
   0.109E+03 0.486E+02 0.121E+02   -.107E+03 -.493E+02 -.114E+02   -.186E+01 0.754E+00 -.707E+00   0.104E-03 0.137E-03 -.131E-02
   -.108E+03 -.476E+02 -.543E+01   0.106E+03 0.484E+02 0.504E+01   0.198E+01 -.782E+00 0.400E+00   0.581E-04 0.160E-04 -.111E-02
   -.109E+03 -.558E+02 0.530E+01   0.107E+03 0.549E+02 -.487E+01   0.267E+01 0.859E+00 -.449E+00   0.369E-04 0.336E-03 0.556E-03
   -.108E+03 -.484E+02 0.858E+01   0.106E+03 0.491E+02 -.808E+01   0.198E+01 -.770E+00 -.500E+00   0.603E-04 -.549E-04 0.262E-03
   -.954E+02 0.700E+02 -.781E+00   0.950E+02 -.679E+02 0.813E+00   0.321E+00 -.212E+01 -.290E-01   0.951E-04 0.377E-04 0.358E-04
   -.910E+02 0.541E+02 0.538E+01   0.908E+02 -.524E+02 -.622E+01   0.195E+00 -.176E+01 0.806E+00   0.323E-03 -.279E-03 0.176E-02
   -.955E+02 0.737E+02 0.143E+02   0.954E+02 -.717E+02 -.136E+02   0.109E+00 -.203E+01 -.687E+00   -.428E-04 -.379E-04 -.124E-02
   0.891E+02 -.750E+02 -.530E+01   -.889E+02 0.729E+02 0.495E+01   -.203E+00 0.213E+01 0.359E+00   0.715E-04 0.228E-04 -.119E-02
   0.126E+03 -.642E+02 0.566E+01   -.123E+03 0.619E+02 -.538E+01   -.333E+01 0.228E+01 -.283E+00   -.548E-04 -.451E-03 0.676E-03
   0.954E+02 -.694E+02 0.638E+01   -.951E+02 0.673E+02 -.588E+01   -.312E+00 0.209E+01 -.494E+00   -.561E-04 0.648E-04 0.269E-03
   -.110E+02 -.118E+03 0.374E+00   0.943E+01 0.116E+03 -.289E+00   0.162E+01 0.134E+01 -.808E-01   -.104E-03 0.592E-05 0.163E-04
   0.138E+02 -.104E+03 0.386E+01   -.146E+02 0.103E+03 -.457E+01   0.759E+00 0.141E+01 0.685E+00   0.127E-03 0.246E-03 0.168E-02
   -.960E+01 -.118E+03 0.163E+02   0.796E+01 0.117E+03 -.156E+02   0.164E+01 0.117E+01 -.690E+00   -.148E-03 -.145E-03 -.120E-02
   0.148E+02 0.114E+03 -.115E+02   -.131E+02 -.112E+03 0.109E+02   -.175E+01 -.129E+01 0.574E+00   -.131E-03 0.513E-04 -.114E-02
   -.299E+02 0.127E+03 0.622E+01   0.292E+02 -.123E+03 -.614E+01   0.617E+00 -.362E+01 -.831E-01   0.774E-03 -.150E-03 0.561E-03
   0.121E+02 0.118E+03 0.639E+01   -.105E+02 -.117E+03 -.589E+01   -.164E+01 -.131E+01 -.495E+00   -.821E-05 -.548E-04 0.285E-03
   0.584E+00 0.461E+01 -.611E+02   -.258E+00 -.467E+01 0.606E+02   -.323E+00 0.410E-01 0.466E+00   -.454E-04 -.196E-04 -.106E-03
   -.993E+01 0.339E+01 -.431E+02   0.965E+01 -.342E+01 0.437E+02   0.286E+00 0.118E-01 -.622E+00   0.190E-03 0.660E-04 -.108E-02
   0.145E+01 0.115E+01 -.541E+02   -.139E+01 -.113E+01 0.544E+02   -.519E-01 -.227E-01 -.346E+00   0.626E-05 0.652E-05 0.646E-03
   0.319E+01 0.152E+02 0.396E+02   -.314E+01 -.149E+02 -.403E+02   -.719E-01 -.317E+00 0.734E+00   0.205E-03 -.682E-04 -.279E-03
   0.164E+01 -.571E+01 0.627E+02   -.189E+01 0.571E+01 -.619E+02   0.250E+00 -.157E-02 -.780E+00   -.128E-03 0.155E-03 -.702E-03
   -.370E+00 -.261E+00 0.500E+02   0.391E+00 0.259E+00 -.500E+02   -.218E-01 0.410E-02 -.497E-01   0.189E-04 0.450E-04 0.679E-03
   0.466E+01 0.148E+01 -.649E+02   -.453E+01 -.148E+01 0.646E+02   -.129E+00 -.106E-01 0.209E+00   0.321E-04 0.821E-04 -.773E-03
   0.720E+01 -.161E+02 -.461E+02   -.750E+01 0.159E+02 0.457E+02   0.292E+00 0.233E+00 0.476E+00   0.327E-04 0.911E-04 0.162E-02
   0.149E+01 0.125E+01 -.424E+02   -.146E+01 -.124E+01 0.433E+02   -.286E-01 -.203E-01 -.925E+00   -.109E-03 0.124E-03 -.653E-03
   -.609E+01 0.235E+01 0.411E+02   0.605E+01 -.235E+01 -.415E+02   0.335E-01 0.598E-02 0.442E+00   0.313E-04 -.107E-04 -.902E-03
   -.148E+02 0.242E+02 0.485E+02   0.147E+02 -.240E+02 -.494E+02   0.517E-01 -.239E+00 0.899E+00   0.137E-03 -.231E-03 0.166E-02
   -.244E+01 -.197E+01 0.632E+02   0.236E+01 0.198E+01 -.626E+02   0.722E-01 -.312E-02 -.637E+00   0.975E-04 -.204E-04 -.442E-03
   0.102E+02 0.410E+02 -.103E+01   -.112E+02 -.402E+02 0.117E+01   0.997E+00 -.767E+00 -.123E+00   0.802E-05 0.205E-04 0.284E-04
   0.725E+01 0.305E+02 0.129E+02   -.838E+01 -.299E+02 -.128E+02   0.116E+01 -.564E+00 -.661E-01   0.433E-04 -.576E-04 0.552E-03
   0.890E+01 0.424E+02 -.242E+01   -.986E+01 -.416E+02 0.298E+01   0.960E+00 -.868E+00 -.557E+00   -.325E-05 -.240E-04 -.519E-03
   -.719E+01 -.432E+02 -.102E+01   0.821E+01 0.424E+02 0.948E+00   -.102E+01 0.804E+00 0.908E-01   0.349E-04 -.435E-05 -.436E-03
   -.204E+02 -.395E+02 -.591E+00   0.222E+02 0.384E+02 0.499E+00   -.175E+01 0.108E+01 0.349E-01   0.102E-03 -.933E-04 0.246E-03
   -.966E+01 -.416E+02 -.442E-01   0.107E+02 0.408E+02 0.424E+00   -.103E+01 0.748E+00 -.369E+00   0.223E-04 0.142E-04 0.169E-03
   -.408E+02 -.130E+02 -.737E+00   0.406E+02 0.117E+02 0.879E+00   0.191E+00 0.131E+01 -.129E+00   -.442E-04 -.278E-05 0.394E-04
   -.391E+02 -.101E+02 0.894E+01   0.390E+02 0.896E+01 -.922E+01   0.419E-01 0.113E+01 0.271E+00   -.221E-04 0.270E-04 0.572E-03
   -.418E+02 -.132E+02 -.242E+01   0.415E+02 0.120E+02 0.310E+01   0.354E+00 0.125E+01 -.668E+00   0.156E-04 -.105E-04 -.511E-03
   0.417E+02 0.142E+02 0.138E+01   -.415E+02 -.130E+02 -.139E+01   -.237E+00 -.121E+01 0.404E-01   -.467E-04 -.239E-04 -.431E-03
   0.496E+02 0.445E+01 0.189E+01   -.495E+02 -.238E+01 -.182E+01   -.971E-01 -.207E+01 -.132E+00   -.562E-04 0.704E-04 0.221E-03
   0.414E+02 0.122E+02 -.718E+00   -.412E+02 -.109E+02 0.104E+01   -.144E+00 -.128E+01 -.317E+00   -.671E-04 -.314E-05 0.161E-03
   0.316E+02 -.281E+02 -.254E+01   -.305E+02 0.285E+02 0.269E+01   -.116E+01 -.486E+00 -.133E+00   0.275E-04 -.148E-04 0.359E-04
   0.291E+02 -.228E+02 0.893E+00   -.286E+02 0.231E+02 -.156E+01   -.609E+00 -.346E+00 0.660E+00   -.276E-04 0.139E-03 0.559E-03
   0.318E+02 -.322E+02 -.570E+00   -.306E+02 0.326E+02 0.115E+01   -.131E+01 -.371E+00 -.567E+00   -.220E-05 0.141E-04 -.564E-03
   -.304E+02 0.290E+02 -.853E+00   0.291E+02 -.296E+02 0.766E+00   0.126E+01 0.597E+00 0.106E+00   -.116E-04 -.383E-04 -.430E-03
   -.222E+02 0.214E+02 0.931E+01   0.214E+02 -.226E+02 -.857E+01   0.845E+00 0.112E+01 -.756E+00   -.136E-03 0.831E-05 0.201E-03
   -.318E+02 0.291E+02 -.846E+00   0.306E+02 -.296E+02 0.130E+01   0.120E+01 0.507E+00 -.437E+00   0.332E-04 -.785E-05 0.176E-03
   0.952E+00 0.161E+01 -.766E+02   -.105E+01 -.187E+01 0.845E+02   0.797E-01 0.244E+00 -.784E+01   -.127E-04 -.169E-04 -.440E-04
   -.894E+01 -.177E+02 -.708E+02   0.103E+02 0.208E+02 0.781E+02   -.139E+01 -.291E+01 -.744E+01   -.372E-04 -.275E-04 -.216E-04
   -.142E+00 0.817E-01 -.755E+02   0.155E+00 -.930E-01 0.834E+02   -.132E-01 0.920E-02 -.784E+01   -.382E-06 -.259E-05 0.666E-04
   0.137E+00 0.614E+00 -.754E+02   -.159E+00 -.679E+00 0.832E+02   0.195E-01 0.615E-01 -.785E+01   -.367E-05 -.372E-05 -.854E-04
   -.143E+02 -.287E+02 0.531E+02   0.163E+02 0.335E+02 -.590E+02   -.204E+01 -.468E+01 0.586E+01   -.411E-04 -.272E-04 0.550E-04
   -.142E+00 0.463E+00 -.749E+02   0.169E+00 -.498E+00 0.828E+02   -.285E-01 0.337E-01 -.785E+01   -.828E-06 -.374E-05 -.673E-04
   0.164E+02 0.329E+02 -.479E+02   -.187E+02 -.382E+02 0.527E+02   0.237E+01 0.555E+01 -.476E+01   0.975E-05 0.291E-04 0.188E-03
 -----------------------------------------------------------------------------------------------
   -.218E+01 -.977E+01 -.118E+03   -.810E-12 -.171E-12 0.711E-14   0.219E+01 0.977E+01 0.118E+03   0.598E-03 0.244E-02 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84563      0.70593      0.42545        -0.001094      0.002597     -0.003670
      2.67592      0.61715      7.41276         0.031776     -0.006223     -0.003656
      2.83480      0.68737     14.23951         0.015044      0.006859      0.002732
      1.88957      7.54940      6.39311         0.008125      0.001602     -0.018866
      2.02353      7.57533     13.26935         0.051737     -0.011185      0.021315
      1.88862      7.55945     20.20718         0.003387      0.003385     -0.004422
      7.57305      2.12610      0.43797        -0.003116     -0.001404     -0.001858
      7.70178      2.07619      7.42112        -0.008547      0.020996     -0.000951
      7.51902      2.11436     14.26610        -0.033364      0.009231      0.005362
     -2.64528      6.12711      6.35808        -0.020247     -0.002554     -0.017722
     -2.84842      6.22036     13.24572        -0.011813      0.034459      0.024651
     -2.70685      6.14095     20.19555        -0.007720      0.000307     -0.006035
      3.95528      5.47245      0.42100         0.001822     -0.002888     -0.003705
      3.96634      5.44074      7.33430        -0.023727     -0.059111      0.000834
      3.93952      5.41745     14.23482         0.003444     -0.040466     -0.018631
      0.84556      2.95005      6.42915        -0.001177     -0.026703     -0.003489
      0.78762      2.72544     13.31823        -0.027590     -0.036372      0.046054
      0.83811      2.88874     20.21506         0.004237      0.003078      0.003985
      1.94902      7.63269      3.89484        -0.005660     -0.007646     -0.010605
      1.88816      7.54203     10.77397         0.055402      0.019713      0.031366
      1.93184      7.59522     17.70592        -0.002194     -0.002426     -0.004240
      2.93192      0.74472      2.92787         0.000981     -0.004134     -0.003136
      2.98335      0.75188      9.89162         0.041555     -0.009268      0.007626
      2.89257      0.70913     16.74179         0.004210     -0.008661      0.006097
     -2.71966      6.16803      3.85992         0.004407     -0.000825     -0.008944
     -2.69605      6.15361     10.75867        -0.037118      0.017338      0.015576
     -2.73897      6.15114     17.69307         0.001549      0.003001     -0.007621
      7.47136      2.17101      2.93759        -0.000666      0.000159      0.000522
      7.36913      2.20301      9.89127        -0.037724      0.007113      0.000830
      7.45988      2.15695     16.76362        -0.005929     -0.000588      0.011265
      0.84349      2.74696      3.92548        -0.010413     -0.005725     -0.003833
      0.76374      2.59441     10.86128        -0.022079     -0.157344      0.051996
      0.82301      2.81288     17.71564        -0.006026     -0.003083      0.004740
      3.97238      5.42765      2.92309        -0.003833      0.003377     -0.001772
      3.95966      5.45490      9.84261         0.014398     -0.013961      0.007075
      3.95791      5.41794     16.74104         0.001431      0.017663     -0.008166
     -0.82664      4.03988      1.68966        -0.006709     -0.003148      0.003317
     -0.83349      4.04306      8.67622        -0.000844      0.001539      0.025057
     -0.84632      4.01863     15.50258        -0.030295     -0.016527      0.003118
      5.64697      4.26974      5.10787        -0.019999     -0.009558     -0.006072
      5.65031      4.22730     12.00477         0.020104      0.001023      0.009609
      5.62945      4.25263     18.94274        -0.005237      0.001100     -0.003436
      1.72496      5.54886      1.68042         0.002882     -0.004070      0.000850
      1.72327      5.56800      8.58868        -0.000199      0.005008      0.016782
      1.71306      5.52863     15.49638         0.026549     -0.016205     -0.009670
      3.07623      2.75744      5.15655         0.002952     -0.015379     -0.003600
      3.04612      2.72014     12.04932        -0.034624     -0.057500      0.021536
      3.07035      2.75737     18.94198         0.002274     -0.002139      0.001433
     -0.84767      7.01357      1.65881        -0.000262      0.003505     -0.000196
     -0.86505      7.00375      8.59706         0.041044      0.003989     -0.008597
     -0.87577      6.98369     15.47306         0.003845      0.019202     -0.005988
      5.67470      1.31638      5.17501        -0.000521      0.013295     -0.000742
      5.63673      1.25525     12.05681         0.027346     -0.007933      0.009674
      5.64451      1.29011     18.95803        -0.000772      0.003214      0.001962
      5.04141      1.05166      1.61794         0.002253      0.001714      0.002811
      4.97595      1.05860      8.42982         0.023616      0.007277     -0.016987
      5.01870      1.02204     15.44032         0.020850      0.003757      0.011343
     -0.23816      7.28350      5.10635         0.008143      0.001126      0.010862
     -0.17844      7.19239     12.12960         0.038286     -0.009209     -0.012247
     -0.24426      7.25150     18.92176         0.002810      0.001345      0.006782
      6.16488      3.85290      1.62120        -0.004660      0.000520      0.004438
      6.17222      3.83854      8.45915        -0.003360      0.014637     -0.013590
      6.14573      3.84859     15.44871        -0.025170      0.018535      0.021701
     -1.34321      4.43267      5.07114        -0.010661      0.002591      0.014207
     -1.37355      4.51819     12.11070         0.000962      0.034234     -0.017692
     -1.36411      4.44329     18.92782        -0.005734      0.001827      0.004301
      3.16347      3.42307      1.65308         0.001520     -0.002986      0.006813
      3.12918      3.42496      8.60524        -0.037287     -0.017417      0.031413
      3.14461      3.39792     15.48444        -0.000664     -0.022869      0.028629
      1.63206      4.87731      5.04501        -0.007409     -0.020133      0.018159
      1.53586      4.75393     12.00319        -0.025160     -0.070062     -0.045278
      1.62673      4.87842     18.90842         0.001869     -0.003941      0.002733
      0.01454      0.01517      1.90593        -0.000528     -0.000286      0.009203
      4.70353      8.13412      9.01693         0.025900      0.060471     -0.166246
      4.76826      8.27472     15.71599        -0.000443      0.002722     -0.008261
      0.01652      0.00412      5.36565        -0.004996     -0.007549      0.004646
      9.52995     -0.00373     12.12710         0.061808      0.063550     -0.020328
      0.00650      0.00987     19.16807        -0.000153      0.000986      0.007404
      1.20479      2.08731      1.66765         0.000110     -0.000594      0.007650
      1.12299      2.01391      8.58688        -0.018327     -0.059171     -0.010514
      1.19644      2.06668     15.55306         0.000317     -0.011286      0.021547
      3.58452      6.21749      5.08896        -0.005988     -0.009594      0.008288
      3.49998      6.03515     12.05571         0.000871     -0.021378     -0.010285
      3.58387      6.20980     18.95326        -0.000010     -0.000278      0.002203
      7.17315      0.01702      1.65801        -0.000581     -0.001606      0.003454
      7.11218      0.02075      8.54504        -0.009071      0.001300     -0.031776
      7.16018      0.00264     15.52400         0.009283     -0.000902      0.004263
      2.39601      0.01968      5.08569        -0.001497     -0.004461      0.008999
      2.63540     -0.01601     12.04010         0.023555      0.018070     -0.005036
      2.39975      0.00751     18.95553         0.001029     -0.002349      0.006011
     -3.56956      6.21534      1.64605         0.000312     -0.000046      0.003758
     -3.46424      6.20008      8.49481        -0.043268     -0.009044     -0.020461
      5.96459      6.21003     15.50988        -0.002061      0.011476     -0.002874
     -1.18223      2.07142      5.10242        -0.002525     -0.002908      0.009267
      8.07528      2.27697     12.06220        -0.079510      0.026990     -0.002631
     -1.19134      2.08206     18.96414        -0.000219      0.001837      0.008846
      0.03415      5.51008      6.82199         0.002412     -0.013795      0.009954
      0.01764      5.47852     13.83405         0.004406     -0.015814     -0.001126
      0.01825      5.52168     20.68514         0.000123     -0.001997      0.006557
      4.75213      2.85292      6.79266        -0.019387      0.009278      0.002933
      4.74436      2.77307     13.77943        -0.007064     -0.003425      0.009145
      4.77433      2.78219     20.65941        -0.000807      0.001280      0.005869
      4.80116      2.76127      3.38073        -0.000252     -0.004137      0.003291
      4.76839      2.72753     10.25678        -0.014278     -0.001101     -0.006901
      4.78874      2.75391     17.24752         0.003181     -0.005930      0.013011
      0.00228      5.56226      3.35822        -0.001381     -0.000501      0.011556
     -0.00035      5.57629     10.28600        -0.002381      0.011900     -0.009219
     -0.01032      5.52711     17.23387        -0.001165      0.001707      0.000891
      3.68796      0.27207      1.65640        -0.002069     -0.009177      0.014359
      3.64262      0.25849      8.57069         0.037612     -0.016787     -0.022876
      3.66495      0.24493     15.48263         0.004486     -0.044973      0.006208
      1.12056      8.05429      5.13856        -0.002427     -0.031910      0.014868
      1.15803      8.00390     12.06146         0.044263      0.003710     -0.057012
      1.10936      8.03171     18.95279        -0.001993     -0.009483      0.011224
      7.51576      3.06939      1.67112         0.007758      0.005552      0.012852
      7.51965      3.06424      8.60097        -0.022416      0.011144     -0.011100
      7.48937      3.05754     15.50602         0.035319      0.025086      0.012115
     -2.68773      5.22632      5.09237         0.017873      0.020056      0.026146
     -2.74791      5.26881     12.03125        -0.013011      0.002859     -0.061939
     -2.71666      5.22587     18.94409         0.004133      0.000417      0.009855
      3.16891      4.98527      1.67037        -0.008539      0.003700      0.013417
      3.15989      4.98814      8.58157        -0.016396     -0.024385     -0.004693
      3.15572      4.95883     15.50123        -0.042411      0.014688      0.008437
      1.62844      3.31630      5.13532        -0.019710      0.001789      0.019196
      1.56774      3.18924     12.05978        -0.001187     -0.086487     -0.013971
      1.62496      3.31647     18.95018        -0.003206      0.008494      0.016045
     -4.76915      8.24598      6.34320        -0.013947     -0.015912      0.025314
      0.16101      0.38088     13.01358         0.026408      0.155609     -0.098693
      0.00816      0.00848     20.14731         0.000090     -0.002180     -0.011421
      0.01216      0.00718      2.88447        -0.002537     -0.003500     -0.012712
      0.25327      0.62585     11.41095        -0.004296      0.120739     -0.060264
      4.77228      8.27130     16.69512        -0.001222     -0.001321      0.033599
      4.40088      7.42267      9.62510         0.078808      0.228183      0.033819
 -----------------------------------------------------------------------------------
    total drift:                                0.001966      0.003323     -0.000538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.37567758 eV

  energy  without entropy=     -941.37567758  energy(sigma->0) =     -941.37567758
 
 d Force = 0.1566123E-01[ 0.150E-01, 0.163E-01]  d Energy = 0.1566963E-01-0.840E-05
 d Force = 0.3518260E+00[ 0.335E+00, 0.368E+00]  d Ewald  = 0.3518435E+00-0.174E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.72148     -4.43114     -0.38471
     -4.43114    -51.64700     -0.73103
     -0.38471     -0.73103    -49.86751
  FORCES: max atom, RMS     0.243766    0.047454
  FORCE total and by dimension    0.547267    0.228183
  Stress total and by dimension   86.997691   51.646999
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.144E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9531
 eigenvalue spectrum of G is  0.2104  1.6958


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61453.02 KBytes
  max/ min on nodes  :       5753.70       4783.95

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.12: real time   13.18


----------------------------------------- Iteration   31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) :-0.3171700E-02  (-0.1771671E-01)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8784588 magnetization 

 Broyden mixing:
  rms(total) = 0.19343E-01    rms(broyden)= 0.19317E-01
  rms(prec ) = 0.19536E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.56927176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76724426
  PAW double counting   =    101758.18969678  -101754.57379190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08004485
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37884982 eV

  energy without entropy =     -941.37884982  energy(sigma->0) =     -941.37884982


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4684237E-03  (-0.5743237E-03)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8785157 magnetization 

 Broyden mixing:
  rms(total) = 0.64992E-02    rms(broyden)= 0.64875E-02
  rms(prec ) = 0.68621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1249
  1.1249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.56713843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76679919
  PAW double counting   =    101758.54226580  -101754.92552345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08303900
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37931825 eV

  energy without entropy =     -941.37931825  energy(sigma->0) =     -941.37931825


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4508
 total energy-change (2. order) : 0.8821013E-04  (-0.2137644E-04)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8784721 magnetization 

 Broyden mixing:
  rms(total) = 0.33833E-02    rms(broyden)= 0.33810E-02
  rms(prec ) = 0.36218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5425
  0.9892  2.0959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.57740891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76756345
  PAW double counting   =    101758.19684884  -101754.57959330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07395775
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37923004 eV

  energy without entropy =     -941.37923004  energy(sigma->0) =     -941.37923004


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4236
 total energy-change (2. order) : 0.2509853E-04  (-0.1265253E-04)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8784309 magnetization 

 Broyden mixing:
  rms(total) = 0.88439E-03    rms(broyden)= 0.88253E-03
  rms(prec ) = 0.10041E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  2.1613  1.0915  1.0915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.58100580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76794563
  PAW double counting   =    101757.67828898  -101754.06061878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07113261
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37920494 eV

  energy without entropy =     -941.37920494  energy(sigma->0) =     -941.37920494


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  5122
 total energy-change (2. order) : 0.3150300E-05  (-0.1718970E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8784472 magnetization 

 Broyden mixing:
  rms(total) = 0.46276E-03    rms(broyden)= 0.46226E-03
  rms(prec ) = 0.52215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  2.4327  0.9967  1.1047  1.1047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.57713566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76772409
  PAW double counting   =    101757.56501212  -101753.94741947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07470051
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37920179 eV

  energy without entropy =     -941.37920179  energy(sigma->0) =     -941.37920179


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   31(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) : 0.3650639E-06  (-0.2948435E-06)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8784472 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.18108284
  -Hartree energ DENC   =    -17300.57681790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76776083
  PAW double counting   =    101757.48997590  -101753.87248361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07495429
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.37920142 eV

  energy without entropy =     -941.37920142  energy(sigma->0) =     -941.37920142


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2424       2 -71.5958       3 -71.5888       4 -71.3425       5 -71.7929
       6 -71.2528       7 -71.2281       8 -71.5784       9 -71.6326      10 -71.3772
      11 -71.7092      12 -71.2547      13 -71.2450      14 -71.5070      15 -71.6136
      16 -71.3167      17 -71.7914      18 -71.2486      19 -71.3015      20 -71.8047
      21 -71.3311      22 -71.2233      23 -71.6386      24 -71.4547      25 -71.3330
      26 -71.7457      27 -71.3252      28 -71.2104      29 -71.6850      30 -71.4714
      31 -71.2885      32 -71.9329      33 -71.3456      34 -71.2209      35 -71.6744
      36 -71.4694      37 -71.4564      38 -71.8147      39 -71.7800      40 -71.5744
      41 -72.0432      42 -71.5206      43 -71.4622      44 -71.7336      45 -71.7955
      46 -71.5750      47 -72.0010      48 -71.5257      49 -71.4669      50 -71.8230
      51 -71.7568      52 -71.5443      53 -72.1066      54 -71.5190      55 -71.4374
      56 -71.8124      57 -71.7136      58 -71.5297      59 -72.1556      60 -71.5023
      61 -71.4256      62 -71.8056      63 -71.7283      64 -71.5425      65 -72.0671
      66 -71.5011      67 -71.4368      68 -71.7274      69 -71.7395      70 -71.5350
      71 -72.1094      72 -71.5044      73 -70.9081      74 -71.1049      75 -71.1750
      76 -71.0407      77 -74.5908      78 -70.9659      79 -44.3253      80 -44.9351
      81 -44.5113      82 -44.4317      83 -45.1561      84 -44.3871      85 -44.3198
      86 -44.6119      87 -44.5623      88 -44.4478      89 -45.0374      90 -44.3799
      91 -44.3112      92 -44.7013      93 -44.5716      94 -44.4422      95 -45.1051
      96 -44.3720      97 -44.8852      98 -44.9918      99 -44.6567     100 -44.6943
     101 -45.0032     102 -44.5674     103 -44.7010     104 -45.1171     105 -44.8064
     106 -44.5857     107 -45.0182     108 -44.7282     109 -86.2769     110 -86.6507
     111 -86.5640     112 -86.3657     113 -86.8824     114 -86.3366     115 -86.2685
     116 -86.6517     117 -86.5830     118 -86.3864     119 -86.8165     120 -86.3356
     121 -86.2770     122 -86.6031     123 -86.5849     124 -86.3691     125 -86.8966
     126 -86.3402     127 -35.7619     128 -38.2089     129 -35.6785     130 -35.6381
     131 -37.9839     132 -35.8654     133 -35.8629
 
 
 
 E-fermi :   2.2841     XC(G=0): -10.0051     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2798      2.00000
      2     -36.2518      2.00000
      3     -36.2247      2.00000
      4     -36.1844      2.00000
      5     -36.1397      2.00000
      6     -36.1216      2.00000
      7     -36.1157      2.00000
      8     -36.0394      2.00000
      9     -35.9902      2.00000
     10     -35.9176      2.00000
     11     -35.8474      2.00000
     12     -35.8278      2.00000
     13     -35.8251      2.00000
     14     -35.8059      2.00000
     15     -35.7681      2.00000
     16     -35.7411      2.00000
     17     -35.7054      2.00000
     18     -35.6970      2.00000
     19     -35.6893      2.00000
     20     -35.6863      2.00000
     21     -35.6443      2.00000
     22     -35.5706      2.00000
     23     -35.5642      2.00000
     24     -35.5555      2.00000
     25     -35.5116      2.00000
     26     -35.5045      2.00000
     27     -35.4970      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4360      2.00000
     31     -19.2929      2.00000
     32     -18.6351      2.00000
     33     -18.5539      2.00000
     34     -18.4999      2.00000
     35     -18.3601      2.00000
     36     -18.3437      2.00000
     37     -18.3082      2.00000
     38     -18.2693      2.00000
     39     -18.2292      2.00000
     40     -18.2142      2.00000
     41     -18.1090      2.00000
     42     -18.0738      2.00000
     43     -18.0510      2.00000
     44     -18.0381      2.00000
     45     -18.0134      2.00000
     46     -18.0116      2.00000
     47     -17.9686      2.00000
     48     -17.8900      2.00000
     49     -17.8844      2.00000
     50     -17.6707      2.00000
     51     -17.5889      2.00000
     52     -17.5236      2.00000
     53     -17.4962      2.00000
     54     -17.4769      2.00000
     55     -17.4354      2.00000
     56     -17.4054      2.00000
     57     -17.3787      2.00000
     58     -17.3690      2.00000
     59     -17.3582      2.00000
     60     -17.3348      2.00000
     61     -17.2946      2.00000
     62     -17.2891      2.00000
     63     -17.2870      2.00000
     64     -17.2741      2.00000
     65     -17.2580      2.00000
     66     -17.2323      2.00000
     67     -17.2044      2.00000
     68     -17.1897      2.00000
     69     -17.1803      2.00000
     70     -17.1562      2.00000
     71     -17.1534      2.00000
     72     -17.1353      2.00000
     73     -17.1295      2.00000
     74     -17.1220      2.00000
     75     -17.0883      2.00000
     76     -17.0796      2.00000
     77     -17.0744      2.00000
     78     -17.0608      2.00000
     79     -17.0541      2.00000
     80     -17.0453      2.00000
     81     -17.0388      2.00000
     82     -17.0330      2.00000
     83     -17.0248      2.00000
     84     -17.0010      2.00000
     85     -16.9872      2.00000
     86     -16.9754      2.00000
     87     -16.9728      2.00000
     88     -16.9532      2.00000
     89     -16.9471      2.00000
     90     -16.9459      2.00000
     91     -16.9401      2.00000
     92     -16.9254      2.00000
     93     -16.9102      2.00000
     94     -16.9036      2.00000
     95     -16.8813      2.00000
     96     -16.8738      2.00000
     97     -16.8676      2.00000
     98     -16.8565      2.00000
     99     -16.8520      2.00000
    100     -16.8487      2.00000
    101     -16.8294      2.00000
    102     -16.8234      2.00000
    103     -16.8171      2.00000
    104     -16.8072      2.00000
    105     -16.8001      2.00000
    106     -16.7856      2.00000
    107     -16.7705      2.00000
    108     -16.7673      2.00000
    109     -16.7607      2.00000
    110     -16.7533      2.00000
    111     -16.7357      2.00000
    112     -16.7257      2.00000
    113     -16.7058      2.00000
    114     -16.6994      2.00000
    115     -16.6972      2.00000
    116     -16.6872      2.00000
    117     -16.6829      2.00000
    118     -16.6785      2.00000
    119     -16.6627      2.00000
    120     -16.6616      2.00000
    121     -16.6393      2.00000
    122     -16.6308      2.00000
    123     -16.6019      2.00000
    124     -16.5996      2.00000
    125     -16.5916      2.00000
    126     -16.5801      2.00000
    127     -16.5687      2.00000
    128     -16.5660      2.00000
    129     -16.5507      2.00000
    130     -16.5476      2.00000
    131     -16.5405      2.00000
    132     -16.4864      2.00000
    133     -16.4785      2.00000
    134     -16.4549      2.00000
    135     -16.4321      2.00000
    136     -16.4293      2.00000
    137     -16.4078      2.00000
    138     -16.3556      2.00000
    139     -16.3498      2.00000
    140     -15.7365      2.00000
    141     -15.6769      2.00000
    142     -15.6617      2.00000
    143     -15.6300      2.00000
    144     -15.5483      2.00000
    145     -15.4987      2.00000
    146     -15.4654      2.00000
    147     -15.4411      2.00000
    148     -15.4247      2.00000
    149     -15.3909      2.00000
    150     -15.3820      2.00000
    151     -15.3686      2.00000
    152     -15.3618      2.00000
    153     -15.3568      2.00000
    154     -15.3414      2.00000
    155     -15.3132      2.00000
    156     -15.2995      2.00000
    157     -15.2809      2.00000
    158     -15.2483      2.00000
    159     -15.2390      2.00000
    160     -15.2045      2.00000
    161     -15.1910      2.00000
    162     -15.1887      2.00000
    163     -15.1795      2.00000
    164     -15.1735      2.00000
    165     -15.1683      2.00000
    166     -15.1581      2.00000
    167     -15.1425      2.00000
    168     -15.1301      2.00000
    169     -15.1233      2.00000
    170     -15.0969      2.00000
    171     -15.0930      2.00000
    172     -15.0698      2.00000
    173     -15.0632      2.00000
    174     -15.0609      2.00000
    175     -15.0204      2.00000
    176     -14.9925      2.00000
    177     -14.9745      2.00000
    178     -14.9742      2.00000
    179     -14.9589      2.00000
    180     -14.9549      2.00000
    181     -14.9389      2.00000
    182     -14.9361      2.00000
    183     -14.9341      2.00000
    184     -14.9323      2.00000
    185     -14.8967      2.00000
    186     -14.8615      2.00000
    187     -14.8564      2.00000
    188     -14.8406      2.00000
    189     -14.8359      2.00000
    190     -14.8300      2.00000
    191     -14.7665      2.00000
    192     -14.7627      2.00000
    193     -14.7479      2.00000
    194     -14.7244      2.00000
    195     -14.6935      2.00000
    196     -14.5941      2.00000
    197     -14.5372      2.00000
    198     -14.4588      2.00000
    199      -7.1620      2.00000
    200      -5.4988      2.00000
    201      -5.2455      2.00000
    202      -5.1923      2.00000
    203      -5.1683      2.00000
    204      -5.1095      2.00000
    205      -4.9960      2.00000
    206      -4.9678      2.00000
    207      -4.9428      2.00000
    208      -4.9234      2.00000
    209      -4.9134      2.00000
    210      -4.8172      2.00000
    211      -4.7417      2.00000
    212      -4.7344      2.00000
    213      -4.6791      2.00000
    214      -4.6698      2.00000
    215      -4.6486      2.00000
    216      -4.5957      2.00000
    217      -4.5912      2.00000
    218      -3.6351      2.00000
    219      -3.3352      2.00000
    220      -3.3094      2.00000
    221      -3.2407      2.00000
    222      -3.1520      2.00000
    223      -3.0967      2.00000
    224      -3.0852      2.00000
    225      -3.0651      2.00000
    226      -3.0543      2.00000
    227      -3.0354      2.00000
    228      -2.9888      2.00000
    229      -2.9460      2.00000
    230      -2.9305      2.00000
    231      -2.9096      2.00000
    232      -2.8771      2.00000
    233      -2.8488      2.00000
    234      -2.8456      2.00000
    235      -2.8354      2.00000
    236      -2.8250      2.00000
    237      -2.8195      2.00000
    238      -2.8020      2.00000
    239      -2.7892      2.00000
    240      -2.7810      2.00000
    241      -2.7606      2.00000
    242      -2.7536      2.00000
    243      -2.7310      2.00000
    244      -2.7200      2.00000
    245      -2.6825      2.00000
    246      -2.6626      2.00000
    247      -2.6574      2.00000
    248      -2.6312      2.00000
    249      -2.6278      2.00000
    250      -2.6106      2.00000
    251      -2.6045      2.00000
    252      -2.5789      2.00000
    253      -2.5661      2.00000
    254      -2.5331      2.00000
    255      -2.5299      2.00000
    256      -2.5198      2.00000
    257      -2.4756      2.00000
    258      -2.4644      2.00000
    259      -2.4521      2.00000
    260      -2.4435      2.00000
    261      -2.3724      2.00000
    262      -2.3567      2.00000
    263      -2.3526      2.00000
    264      -2.3499      2.00000
    265      -2.3361      2.00000
    266      -2.3049      2.00000
    267      -2.2946      2.00000
    268      -2.2847      2.00000
    269      -2.2420      2.00000
    270      -2.2024      2.00000
    271      -2.2000      2.00000
    272      -2.1924      2.00000
    273      -2.1706      2.00000
    274      -2.1648      2.00000
    275      -2.1308      2.00000
    276      -1.9809      2.00000
    277      -1.7968      2.00000
    278      -1.6614      2.00000
    279      -1.3411      2.00000
    280      -1.2587      2.00000
    281      -1.0889      2.00000
    282      -1.0686      2.00000
    283      -1.0365      2.00000
    284      -1.0086      2.00000
    285      -0.9184      2.00000
    286      -0.8995      2.00000
    287      -0.8793      2.00000
    288      -0.8535      2.00000
    289      -0.8417      2.00000
    290      -0.8159      2.00000
    291      -0.7581      2.00000
    292      -0.7434      2.00000
    293      -0.7306      2.00000
    294      -0.7041      2.00000
    295      -0.6750      2.00000
    296      -0.6606      2.00000
    297      -0.6422      2.00000
    298      -0.6234      2.00000
    299      -0.6013      2.00000
    300      -0.5884      2.00000
    301      -0.5869      2.00000
    302      -0.5706      2.00000
    303      -0.5362      2.00000
    304      -0.5258      2.00000
    305      -0.5178      2.00000
    306      -0.5020      2.00000
    307      -0.4450      2.00000
    308      -0.4373      2.00000
    309      -0.4156      2.00000
    310      -0.4115      2.00000
    311      -0.3998      2.00000
    312      -0.3975      2.00000
    313      -0.3947      2.00000
    314      -0.3777      2.00000
    315      -0.3630      2.00000
    316      -0.3422      2.00000
    317      -0.3085      2.00000
    318      -0.2953      2.00000
    319      -0.2846      2.00000
    320      -0.2752      2.00000
    321      -0.2506      2.00000
    322      -0.2377      2.00000
    323      -0.2364      2.00000
    324      -0.2310      2.00000
    325      -0.1801      2.00000
    326      -0.1761      2.00000
    327      -0.1403      2.00000
    328      -0.1235      2.00000
    329      -0.1113      2.00000
    330      -0.0984      2.00000
    331      -0.0924      2.00000
    332      -0.0811      2.00000
    333      -0.0639      2.00000
    334      -0.0567      2.00000
    335      -0.0380      2.00000
    336       0.0055      2.00000
    337       0.0084      2.00000
    338       0.0290      2.00000
    339       0.0809      2.00000
    340       0.1029      2.00000
    341       0.1214      2.00000
    342       0.1296      2.00000
    343       0.1430      2.00000
    344       0.1597      2.00000
    345       0.1871      2.00000
    346       0.2110      2.00000
    347       0.2237      2.00000
    348       0.2397      2.00000
    349       0.2629      2.00000
    350       0.2655      2.00000
    351       0.2853      2.00000
    352       0.2875      2.00000
    353       0.2990      2.00000
    354       0.3145      2.00000
    355       0.3668      2.00000
    356       0.3699      2.00000
    357       0.3973      2.00000
    358       0.4093      2.00000
    359       0.4256      2.00000
    360       0.4311      2.00000
    361       0.4453      2.00000
    362       0.4501      2.00000
    363       0.5214      2.00000
    364       0.5235      2.00000
    365       0.5655      2.00000
    366       0.6444      2.00000
    367       0.6476      2.00000
    368       0.7727      2.00000
    369       0.7944      2.00000
    370       0.8710      2.00000
    371       0.9016      2.00000
    372       0.9071      2.00000
    373       0.9574      2.00000
    374       0.9928      2.00000
    375       1.0090      2.00000
    376       1.0231      2.00000
    377       1.0493      2.00000
    378       1.0588      2.00000
    379       1.0780      2.00000
    380       1.0933      2.00000
    381       1.1167      2.00000
    382       1.1222      2.00000
    383       1.1317      2.00000
    384       1.1566      2.00000
    385       1.1703      2.00000
    386       1.1803      2.00000
    387       1.1989      2.00000
    388       1.2183      2.00000
    389       1.2412      2.00000
    390       1.2468      2.00000
    391       1.2570      2.00000
    392       1.2740      2.00000
    393       1.2882      2.00000
    394       1.2986      2.00000
    395       1.3269      2.00000
    396       1.3468      2.00000
    397       1.3619      2.00000
    398       1.4018      2.00000
    399       1.4315      2.00000
    400       1.4404      2.00000
    401       1.4463      2.00000
    402       1.4585      2.00000
    403       1.4656      2.00000
    404       1.4760      2.00000
    405       1.4802      2.00000
    406       1.4959      2.00000
    407       1.5069      2.00000
    408       1.5511      2.00000
    409       1.5604      2.00000
    410       1.5719      2.00000
    411       1.5736      2.00000
    412       1.5873      2.00000
    413       1.5985      2.00000
    414       1.6017      2.00000
    415       1.6487      2.00000
    416       1.6555      2.00000
    417       1.6673      2.00000
    418       1.6962      2.00000
    419       1.7112      2.00000
    420       1.7368      2.00000
    421       1.7500      2.00000
    422       1.7729      2.00000
    423       1.7884      2.00000
    424       1.8200      2.00000
    425       1.8254      2.00000
    426       1.8753      2.00000
    427       1.9075      2.00000
    428       1.9105      2.00000
    429       1.9200      2.00000
    430       1.9864      2.00000
    431       1.9890      2.00000
    432       2.0041      2.00000
    433       6.7708      0.00000
    434       7.5509      0.00000
    435       7.7149      0.00000
    436       8.0900      0.00000
    437       8.1473      0.00000
    438       8.1588      0.00000
    439       8.2019      0.00000
    440       8.3873      0.00000
    441       8.4315      0.00000
    442       8.4877      0.00000
    443       8.5304      0.00000
    444       8.5553      0.00000
    445       8.5578      0.00000
    446       8.5778      0.00000
    447       8.5846      0.00000
    448       8.6154      0.00000
    449       8.6354      0.00000
    450       8.6788      0.00000
    451       8.7045      0.00000
    452       8.7309      0.00000
    453       8.7545      0.00000
    454       8.7628      0.00000
    455       8.8364      0.00000
    456       8.8486      0.00000
    457       8.8787      0.00000
    458       8.9097      0.00000
    459       8.9155      0.00000
    460       8.9323      0.00000
    461       8.9367      0.00000
    462       8.9482      0.00000
    463       8.9653      0.00000
    464       8.9774      0.00000
    465       8.9942      0.00000
    466       9.0098      0.00000
    467       9.0243      0.00000
    468       9.0497      0.00000
    469       9.0770      0.00000
    470       9.1315      0.00000
    471       9.1528      0.00000
    472       9.1607      0.00000
    473       9.1865      0.00000
    474       9.2023      0.00000
    475       9.2157      0.00000
    476       9.2328      0.00000
    477       9.2600      0.00000
    478       9.2643      0.00000
    479       9.2829      0.00000
    480       9.2932      0.00000
    481       9.2995      0.00000
    482       9.3119      0.00000
    483       9.3164      0.00000
    484       9.3331      0.00000
    485       9.3578      0.00000
    486       9.3775      0.00000
    487       9.4045      0.00000
    488       9.4396      0.00000
    489       9.4447      0.00000
    490       9.4572      0.00000
    491       9.4587      0.00000
    492       9.4800      0.00000
    493       9.4847      0.00000
    494       9.4996      0.00000
    495       9.5077      0.00000
    496       9.5199      0.00000
    497       9.5275      0.00000
    498       9.5433      0.00000
    499       9.5815      0.00000
    500       9.5944      0.00000
    501       9.5989      0.00000
    502       9.6249      0.00000
    503       9.6332      0.00000
    504       9.6432      0.00000
    505       9.6554      0.00000
    506       9.6744      0.00000
    507       9.6800      0.00000
    508       9.6995      0.00000
    509       9.7048      0.00000
    510       9.7304      0.00000
    511       9.7436      0.00000
    512       9.7534      0.00000
    513       9.7644      0.00000
    514       9.7723      0.00000
    515       9.7909      0.00000
    516       9.8092      0.00000
    517       9.8170      0.00000
    518       9.8328      0.00000
    519       9.8448      0.00000
    520       9.8538      0.00000
    521       9.8824      0.00000
    522       9.8868      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2798      2.00000
      2     -36.2518      2.00000
      3     -36.2247      2.00000
      4     -36.1844      2.00000
      5     -36.1397      2.00000
      6     -36.1216      2.00000
      7     -36.1157      2.00000
      8     -36.0394      2.00000
      9     -35.9902      2.00000
     10     -35.9176      2.00000
     11     -35.8474      2.00000
     12     -35.8278      2.00000
     13     -35.8251      2.00000
     14     -35.8059      2.00000
     15     -35.7681      2.00000
     16     -35.7411      2.00000
     17     -35.7054      2.00000
     18     -35.6970      2.00000
     19     -35.6893      2.00000
     20     -35.6863      2.00000
     21     -35.6443      2.00000
     22     -35.5706      2.00000
     23     -35.5642      2.00000
     24     -35.5555      2.00000
     25     -35.5116      2.00000
     26     -35.5045      2.00000
     27     -35.4970      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4360      2.00000
     31     -19.3009      2.00000
     32     -18.6609      2.00000
     33     -18.5173      2.00000
     34     -18.4699      2.00000
     35     -18.3919      2.00000
     36     -18.3288      2.00000
     37     -18.3200      2.00000
     38     -18.2666      2.00000
     39     -18.2275      2.00000
     40     -18.1885      2.00000
     41     -18.1239      2.00000
     42     -18.0945      2.00000
     43     -18.0614      2.00000
     44     -18.0378      2.00000
     45     -18.0092      2.00000
     46     -18.0007      2.00000
     47     -17.9747      2.00000
     48     -17.9096      2.00000
     49     -17.8577      2.00000
     50     -17.6322      2.00000
     51     -17.6050      2.00000
     52     -17.5400      2.00000
     53     -17.4750      2.00000
     54     -17.4592      2.00000
     55     -17.4490      2.00000
     56     -17.4228      2.00000
     57     -17.3878      2.00000
     58     -17.3636      2.00000
     59     -17.3399      2.00000
     60     -17.3178      2.00000
     61     -17.3075      2.00000
     62     -17.2974      2.00000
     63     -17.2854      2.00000
     64     -17.2583      2.00000
     65     -17.2422      2.00000
     66     -17.2141      2.00000
     67     -17.2084      2.00000
     68     -17.1949      2.00000
     69     -17.1839      2.00000
     70     -17.1716      2.00000
     71     -17.1644      2.00000
     72     -17.1490      2.00000
     73     -17.1212      2.00000
     74     -17.1139      2.00000
     75     -17.0992      2.00000
     76     -17.0947      2.00000
     77     -17.0789      2.00000
     78     -17.0684      2.00000
     79     -17.0590      2.00000
     80     -17.0512      2.00000
     81     -17.0382      2.00000
     82     -17.0266      2.00000
     83     -17.0199      2.00000
     84     -17.0166      2.00000
     85     -16.9883      2.00000
     86     -16.9779      2.00000
     87     -16.9759      2.00000
     88     -16.9590      2.00000
     89     -16.9539      2.00000
     90     -16.9405      2.00000
     91     -16.9353      2.00000
     92     -16.9289      2.00000
     93     -16.9136      2.00000
     94     -16.8931      2.00000
     95     -16.8900      2.00000
     96     -16.8812      2.00000
     97     -16.8729      2.00000
     98     -16.8573      2.00000
     99     -16.8565      2.00000
    100     -16.8401      2.00000
    101     -16.8267      2.00000
    102     -16.8197      2.00000
    103     -16.8082      2.00000
    104     -16.8020      2.00000
    105     -16.7954      2.00000
    106     -16.7798      2.00000
    107     -16.7689      2.00000
    108     -16.7666      2.00000
    109     -16.7520      2.00000
    110     -16.7434      2.00000
    111     -16.7403      2.00000
    112     -16.7291      2.00000
    113     -16.7191      2.00000
    114     -16.7095      2.00000
    115     -16.7039      2.00000
    116     -16.7016      2.00000
    117     -16.6919      2.00000
    118     -16.6776      2.00000
    119     -16.6654      2.00000
    120     -16.6392      2.00000
    121     -16.6312      2.00000
    122     -16.6222      2.00000
    123     -16.6059      2.00000
    124     -16.5924      2.00000
    125     -16.5894      2.00000
    126     -16.5833      2.00000
    127     -16.5777      2.00000
    128     -16.5629      2.00000
    129     -16.5502      2.00000
    130     -16.5489      2.00000
    131     -16.5357      2.00000
    132     -16.5023      2.00000
    133     -16.4763      2.00000
    134     -16.4532      2.00000
    135     -16.4386      2.00000
    136     -16.4122      2.00000
    137     -16.3978      2.00000
    138     -16.3713      2.00000
    139     -16.3484      2.00000
    140     -15.7430      2.00000
    141     -15.6831      2.00000
    142     -15.6409      2.00000
    143     -15.6145      2.00000
    144     -15.5354      2.00000
    145     -15.4977      2.00000
    146     -15.4771      2.00000
    147     -15.4604      2.00000
    148     -15.4308      2.00000
    149     -15.4030      2.00000
    150     -15.3752      2.00000
    151     -15.3678      2.00000
    152     -15.3629      2.00000
    153     -15.3471      2.00000
    154     -15.3316      2.00000
    155     -15.3112      2.00000
    156     -15.2985      2.00000
    157     -15.2870      2.00000
    158     -15.2488      2.00000
    159     -15.2353      2.00000
    160     -15.2202      2.00000
    161     -15.2086      2.00000
    162     -15.1941      2.00000
    163     -15.1857      2.00000
    164     -15.1803      2.00000
    165     -15.1767      2.00000
    166     -15.1619      2.00000
    167     -15.1449      2.00000
    168     -15.1358      2.00000
    169     -15.1191      2.00000
    170     -15.0948      2.00000
    171     -15.0774      2.00000
    172     -15.0756      2.00000
    173     -15.0539      2.00000
    174     -15.0469      2.00000
    175     -15.0381      2.00000
    176     -15.0180      2.00000
    177     -15.0086      2.00000
    178     -14.9873      2.00000
    179     -14.9772      2.00000
    180     -14.9606      2.00000
    181     -14.9341      2.00000
    182     -14.9212      2.00000
    183     -14.9178      2.00000
    184     -14.8974      2.00000
    185     -14.8882      2.00000
    186     -14.8703      2.00000
    187     -14.8574      2.00000
    188     -14.8452      2.00000
    189     -14.8283      2.00000
    190     -14.7981      2.00000
    191     -14.7758      2.00000
    192     -14.7610      2.00000
    193     -14.7396      2.00000
    194     -14.7133      2.00000
    195     -14.6760      2.00000
    196     -14.5854      2.00000
    197     -14.5253      2.00000
    198     -14.4623      2.00000
    199      -7.1624      2.00000
    200      -5.4153      2.00000
    201      -5.2969      2.00000
    202      -5.2129      2.00000
    203      -5.1032      2.00000
    204      -5.0656      2.00000
    205      -5.0075      2.00000
    206      -4.9794      2.00000
    207      -4.9643      2.00000
    208      -4.9277      2.00000
    209      -4.8844      2.00000
    210      -4.8054      2.00000
    211      -4.7940      2.00000
    212      -4.7529      2.00000
    213      -4.7033      2.00000
    214      -4.6795      2.00000
    215      -4.6621      2.00000
    216      -4.6068      2.00000
    217      -4.5397      2.00000
    218      -3.7652      2.00000
    219      -3.4194      2.00000
    220      -3.3952      2.00000
    221      -3.2748      2.00000
    222      -3.1993      2.00000
    223      -3.1348      2.00000
    224      -3.1136      2.00000
    225      -3.0938      2.00000
    226      -3.0717      2.00000
    227      -3.0566      2.00000
    228      -3.0118      2.00000
    229      -2.9857      2.00000
    230      -2.9647      2.00000
    231      -2.9590      2.00000
    232      -2.9278      2.00000
    233      -2.9238      2.00000
    234      -2.8985      2.00000
    235      -2.8591      2.00000
    236      -2.8046      2.00000
    237      -2.7910      2.00000
    238      -2.7759      2.00000
    239      -2.7715      2.00000
    240      -2.7555      2.00000
    241      -2.7388      2.00000
    242      -2.7318      2.00000
    243      -2.7172      2.00000
    244      -2.7007      2.00000
    245      -2.6837      2.00000
    246      -2.6681      2.00000
    247      -2.6510      2.00000
    248      -2.6378      2.00000
    249      -2.6286      2.00000
    250      -2.5922      2.00000
    251      -2.5900      2.00000
    252      -2.5754      2.00000
    253      -2.5590      2.00000
    254      -2.5371      2.00000
    255      -2.5162      2.00000
    256      -2.4950      2.00000
    257      -2.4853      2.00000
    258      -2.4603      2.00000
    259      -2.4453      2.00000
    260      -2.3997      2.00000
    261      -2.3830      2.00000
    262      -2.3722      2.00000
    263      -2.3467      2.00000
    264      -2.3339      2.00000
    265      -2.2822      2.00000
    266      -2.2693      2.00000
    267      -2.2365      2.00000
    268      -2.2229      2.00000
    269      -2.2020      2.00000
    270      -2.1749      2.00000
    271      -2.1555      2.00000
    272      -2.1405      2.00000
    273      -2.1197      2.00000
    274      -2.0922      2.00000
    275      -2.0557      2.00000
    276      -1.9747      2.00000
    277      -1.8003      2.00000
    278      -1.6563      2.00000
    279      -1.1999      2.00000
    280      -1.1452      2.00000
    281      -1.0750      2.00000
    282      -1.0561      2.00000
    283      -0.9785      2.00000
    284      -0.9725      2.00000
    285      -0.9447      2.00000
    286      -0.8623      2.00000
    287      -0.8384      2.00000
    288      -0.8210      2.00000
    289      -0.7962      2.00000
    290      -0.7769      2.00000
    291      -0.7493      2.00000
    292      -0.7358      2.00000
    293      -0.7214      2.00000
    294      -0.7045      2.00000
    295      -0.6929      2.00000
    296      -0.6714      2.00000
    297      -0.6547      2.00000
    298      -0.6394      2.00000
    299      -0.6125      2.00000
    300      -0.6043      2.00000
    301      -0.5976      2.00000
    302      -0.5643      2.00000
    303      -0.5488      2.00000
    304      -0.5384      2.00000
    305      -0.4988      2.00000
    306      -0.4911      2.00000
    307      -0.4691      2.00000
    308      -0.4551      2.00000
    309      -0.4363      2.00000
    310      -0.4223      2.00000
    311      -0.3941      2.00000
    312      -0.3699      2.00000
    313      -0.3634      2.00000
    314      -0.3557      2.00000
    315      -0.3428      2.00000
    316      -0.3335      2.00000
    317      -0.3057      2.00000
    318      -0.2999      2.00000
    319      -0.2912      2.00000
    320      -0.2844      2.00000
    321      -0.2609      2.00000
    322      -0.2360      2.00000
    323      -0.2266      2.00000
    324      -0.2247      2.00000
    325      -0.2107      2.00000
    326      -0.1939      2.00000
    327      -0.1757      2.00000
    328      -0.1488      2.00000
    329      -0.1463      2.00000
    330      -0.1263      2.00000
    331      -0.1188      2.00000
    332      -0.1082      2.00000
    333      -0.0708      2.00000
    334      -0.0608      2.00000
    335      -0.0446      2.00000
    336      -0.0040      2.00000
    337       0.0121      2.00000
    338       0.0154      2.00000
    339       0.0415      2.00000
    340       0.0492      2.00000
    341       0.0645      2.00000
    342       0.0886      2.00000
    343       0.0978      2.00000
    344       0.1228      2.00000
    345       0.1594      2.00000
    346       0.1740      2.00000
    347       0.2006      2.00000
    348       0.2216      2.00000
    349       0.2303      2.00000
    350       0.2445      2.00000
    351       0.2548      2.00000
    352       0.2821      2.00000
    353       0.3038      2.00000
    354       0.3329      2.00000
    355       0.3445      2.00000
    356       0.3748      2.00000
    357       0.4132      2.00000
    358       0.4238      2.00000
    359       0.4573      2.00000
    360       0.4718      2.00000
    361       0.4892      2.00000
    362       0.5279      2.00000
    363       0.5496      2.00000
    364       0.5662      2.00000
    365       0.6436      2.00000
    366       0.6783      2.00000
    367       0.6968      2.00000
    368       0.7171      2.00000
    369       0.7365      2.00000
    370       0.7989      2.00000
    371       0.8669      2.00000
    372       0.9035      2.00000
    373       0.9496      2.00000
    374       0.9777      2.00000
    375       0.9987      2.00000
    376       1.0351      2.00000
    377       1.0689      2.00000
    378       1.0883      2.00000
    379       1.1034      2.00000
    380       1.1147      2.00000
    381       1.1317      2.00000
    382       1.1608      2.00000
    383       1.1672      2.00000
    384       1.1726      2.00000
    385       1.2154      2.00000
    386       1.2237      2.00000
    387       1.2394      2.00000
    388       1.2471      2.00000
    389       1.2532      2.00000
    390       1.2652      2.00000
    391       1.2911      2.00000
    392       1.2982      2.00000
    393       1.3106      2.00000
    394       1.3156      2.00000
    395       1.3354      2.00000
    396       1.3563      2.00000
    397       1.3639      2.00000
    398       1.3936      2.00000
    399       1.3986      2.00000
    400       1.4166      2.00000
    401       1.4365      2.00000
    402       1.4403      2.00000
    403       1.4640      2.00000
    404       1.4722      2.00000
    405       1.4744      2.00000
    406       1.4894      2.00000
    407       1.5070      2.00000
    408       1.5124      2.00000
    409       1.5174      2.00000
    410       1.5377      2.00000
    411       1.5558      2.00000
    412       1.5692      2.00000
    413       1.5893      2.00000
    414       1.6017      2.00000
    415       1.6165      2.00000
    416       1.6230      2.00000
    417       1.6469      2.00000
    418       1.6552      2.00000
    419       1.6893      2.00000
    420       1.7080      2.00000
    421       1.7181      2.00000
    422       1.7358      2.00000
    423       1.7628      2.00000
    424       1.7769      2.00000
    425       1.7892      2.00000
    426       1.8080      2.00000
    427       1.8342      2.00000
    428       1.8801      2.00000
    429       1.9294      2.00000
    430       1.9587      2.00000
    431       1.9932      2.00000
    432       2.0401      2.00000
    433       7.1586      0.00000
    434       7.9101      0.00000
    435       7.9789      0.00000
    436       8.0687      0.00000
    437       8.1062      0.00000
    438       8.1800      0.00000
    439       8.2384      0.00000
    440       8.2937      0.00000
    441       8.3818      0.00000
    442       8.4592      0.00000
    443       8.4782      0.00000
    444       8.4932      0.00000
    445       8.5405      0.00000
    446       8.5657      0.00000
    447       8.5956      0.00000
    448       8.6015      0.00000
    449       8.6487      0.00000
    450       8.6843      0.00000
    451       8.7121      0.00000
    452       8.7293      0.00000
    453       8.7558      0.00000
    454       8.7970      0.00000
    455       8.8195      0.00000
    456       8.8286      0.00000
    457       8.8614      0.00000
    458       8.8789      0.00000
    459       8.8969      0.00000
    460       8.9108      0.00000
    461       8.9450      0.00000
    462       8.9738      0.00000
    463       9.0009      0.00000
    464       9.0129      0.00000
    465       9.0246      0.00000
    466       9.0293      0.00000
    467       9.0889      0.00000
    468       9.0918      0.00000
    469       9.1173      0.00000
    470       9.1299      0.00000
    471       9.1477      0.00000
    472       9.1671      0.00000
    473       9.1759      0.00000
    474       9.1974      0.00000
    475       9.2034      0.00000
    476       9.2186      0.00000
    477       9.2278      0.00000
    478       9.2554      0.00000
    479       9.2655      0.00000
    480       9.2751      0.00000
    481       9.2916      0.00000
    482       9.3131      0.00000
    483       9.3189      0.00000
    484       9.3366      0.00000
    485       9.3584      0.00000
    486       9.3668      0.00000
    487       9.3816      0.00000
    488       9.3945      0.00000
    489       9.4005      0.00000
    490       9.4105      0.00000
    491       9.4182      0.00000
    492       9.4434      0.00000
    493       9.4573      0.00000
    494       9.4658      0.00000
    495       9.4829      0.00000
    496       9.5152      0.00000
    497       9.5232      0.00000
    498       9.5385      0.00000
    499       9.5444      0.00000
    500       9.5615      0.00000
    501       9.5733      0.00000
    502       9.5894      0.00000
    503       9.6036      0.00000
    504       9.6083      0.00000
    505       9.6141      0.00000
    506       9.6384      0.00000
    507       9.6485      0.00000
    508       9.6681      0.00000
    509       9.6780      0.00000
    510       9.6876      0.00000
    511       9.7050      0.00000
    512       9.7152      0.00000
    513       9.7276      0.00000
    514       9.7379      0.00000
    515       9.7643      0.00000
    516       9.7703      0.00000
    517       9.7945      0.00000
    518       9.8195      0.00000
    519       9.8246      0.00000
    520       9.8296      0.00000
    521       9.8477      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2798      2.00000
      2     -36.2518      2.00000
      3     -36.2247      2.00000
      4     -36.1844      2.00000
      5     -36.1397      2.00000
      6     -36.1216      2.00000
      7     -36.1157      2.00000
      8     -36.0394      2.00000
      9     -35.9902      2.00000
     10     -35.9176      2.00000
     11     -35.8474      2.00000
     12     -35.8277      2.00000
     13     -35.8251      2.00000
     14     -35.8059      2.00000
     15     -35.7681      2.00000
     16     -35.7411      2.00000
     17     -35.7054      2.00000
     18     -35.6970      2.00000
     19     -35.6893      2.00000
     20     -35.6863      2.00000
     21     -35.6443      2.00000
     22     -35.5706      2.00000
     23     -35.5642      2.00000
     24     -35.5555      2.00000
     25     -35.5116      2.00000
     26     -35.5045      2.00000
     27     -35.4970      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4360      2.00000
     31     -19.3001      2.00000
     32     -18.6556      2.00000
     33     -18.5460      2.00000
     34     -18.4489      2.00000
     35     -18.3766      2.00000
     36     -18.3457      2.00000
     37     -18.3332      2.00000
     38     -18.2500      2.00000
     39     -18.2263      2.00000
     40     -18.1914      2.00000
     41     -18.1314      2.00000
     42     -18.0948      2.00000
     43     -18.0526      2.00000
     44     -18.0320      2.00000
     45     -18.0101      2.00000
     46     -17.9974      2.00000
     47     -17.9778      2.00000
     48     -17.9214      2.00000
     49     -17.8526      2.00000
     50     -17.6234      2.00000
     51     -17.6040      2.00000
     52     -17.5379      2.00000
     53     -17.4694      2.00000
     54     -17.4621      2.00000
     55     -17.4406      2.00000
     56     -17.4268      2.00000
     57     -17.3884      2.00000
     58     -17.3715      2.00000
     59     -17.3392      2.00000
     60     -17.3197      2.00000
     61     -17.3098      2.00000
     62     -17.3057      2.00000
     63     -17.2760      2.00000
     64     -17.2590      2.00000
     65     -17.2411      2.00000
     66     -17.2218      2.00000
     67     -17.2064      2.00000
     68     -17.1945      2.00000
     69     -17.1915      2.00000
     70     -17.1831      2.00000
     71     -17.1631      2.00000
     72     -17.1339      2.00000
     73     -17.1160      2.00000
     74     -17.1072      2.00000
     75     -17.1026      2.00000
     76     -17.0935      2.00000
     77     -17.0797      2.00000
     78     -17.0672      2.00000
     79     -17.0625      2.00000
     80     -17.0535      2.00000
     81     -17.0414      2.00000
     82     -17.0240      2.00000
     83     -17.0134      2.00000
     84     -17.0103      2.00000
     85     -16.9931      2.00000
     86     -16.9859      2.00000
     87     -16.9790      2.00000
     88     -16.9714      2.00000
     89     -16.9586      2.00000
     90     -16.9540      2.00000
     91     -16.9358      2.00000
     92     -16.9277      2.00000
     93     -16.9046      2.00000
     94     -16.8896      2.00000
     95     -16.8816      2.00000
     96     -16.8783      2.00000
     97     -16.8677      2.00000
     98     -16.8587      2.00000
     99     -16.8475      2.00000
    100     -16.8378      2.00000
    101     -16.8290      2.00000
    102     -16.8152      2.00000
    103     -16.8069      2.00000
    104     -16.8012      2.00000
    105     -16.7951      2.00000
    106     -16.7841      2.00000
    107     -16.7772      2.00000
    108     -16.7668      2.00000
    109     -16.7562      2.00000
    110     -16.7533      2.00000
    111     -16.7432      2.00000
    112     -16.7365      2.00000
    113     -16.7144      2.00000
    114     -16.7080      2.00000
    115     -16.7057      2.00000
    116     -16.7008      2.00000
    117     -16.6895      2.00000
    118     -16.6725      2.00000
    119     -16.6621      2.00000
    120     -16.6371      2.00000
    121     -16.6295      2.00000
    122     -16.6231      2.00000
    123     -16.6061      2.00000
    124     -16.5929      2.00000
    125     -16.5869      2.00000
    126     -16.5833      2.00000
    127     -16.5770      2.00000
    128     -16.5614      2.00000
    129     -16.5524      2.00000
    130     -16.5471      2.00000
    131     -16.5339      2.00000
    132     -16.5004      2.00000
    133     -16.4778      2.00000
    134     -16.4560      2.00000
    135     -16.4394      2.00000
    136     -16.4088      2.00000
    137     -16.3982      2.00000
    138     -16.3754      2.00000
    139     -16.3455      2.00000
    140     -15.7257      2.00000
    141     -15.6874      2.00000
    142     -15.6269      2.00000
    143     -15.6209      2.00000
    144     -15.5374      2.00000
    145     -15.5016      2.00000
    146     -15.4932      2.00000
    147     -15.4515      2.00000
    148     -15.4276      2.00000
    149     -15.4026      2.00000
    150     -15.3858      2.00000
    151     -15.3733      2.00000
    152     -15.3626      2.00000
    153     -15.3480      2.00000
    154     -15.3313      2.00000
    155     -15.3176      2.00000
    156     -15.2950      2.00000
    157     -15.2828      2.00000
    158     -15.2508      2.00000
    159     -15.2424      2.00000
    160     -15.2152      2.00000
    161     -15.2034      2.00000
    162     -15.1922      2.00000
    163     -15.1847      2.00000
    164     -15.1841      2.00000
    165     -15.1729      2.00000
    166     -15.1558      2.00000
    167     -15.1490      2.00000
    168     -15.1381      2.00000
    169     -15.1134      2.00000
    170     -15.1008      2.00000
    171     -15.0903      2.00000
    172     -15.0714      2.00000
    173     -15.0549      2.00000
    174     -15.0473      2.00000
    175     -15.0349      2.00000
    176     -15.0099      2.00000
    177     -15.0005      2.00000
    178     -14.9893      2.00000
    179     -14.9765      2.00000
    180     -14.9572      2.00000
    181     -14.9390      2.00000
    182     -14.9246      2.00000
    183     -14.9125      2.00000
    184     -14.8998      2.00000
    185     -14.8945      2.00000
    186     -14.8679      2.00000
    187     -14.8571      2.00000
    188     -14.8429      2.00000
    189     -14.8343      2.00000
    190     -14.7929      2.00000
    191     -14.7722      2.00000
    192     -14.7652      2.00000
    193     -14.7398      2.00000
    194     -14.7131      2.00000
    195     -14.6766      2.00000
    196     -14.5860      2.00000
    197     -14.5250      2.00000
    198     -14.4623      2.00000
    199      -7.1622      2.00000
    200      -5.3920      2.00000
    201      -5.2878      2.00000
    202      -5.2542      2.00000
    203      -5.1103      2.00000
    204      -5.0595      2.00000
    205      -5.0131      2.00000
    206      -4.9708      2.00000
    207      -4.9489      2.00000
    208      -4.9355      2.00000
    209      -4.8878      2.00000
    210      -4.8028      2.00000
    211      -4.7944      2.00000
    212      -4.7498      2.00000
    213      -4.7002      2.00000
    214      -4.6783      2.00000
    215      -4.6646      2.00000
    216      -4.6097      2.00000
    217      -4.5400      2.00000
    218      -3.6906      2.00000
    219      -3.4940      2.00000
    220      -3.3791      2.00000
    221      -3.2666      2.00000
    222      -3.2381      2.00000
    223      -3.1363      2.00000
    224      -3.1226      2.00000
    225      -3.0958      2.00000
    226      -3.0611      2.00000
    227      -3.0491      2.00000
    228      -3.0112      2.00000
    229      -2.9907      2.00000
    230      -2.9700      2.00000
    231      -2.9675      2.00000
    232      -2.9606      2.00000
    233      -2.9107      2.00000
    234      -2.8922      2.00000
    235      -2.8770      2.00000
    236      -2.8032      2.00000
    237      -2.7939      2.00000
    238      -2.7837      2.00000
    239      -2.7468      2.00000
    240      -2.7449      2.00000
    241      -2.7284      2.00000
    242      -2.7179      2.00000
    243      -2.7132      2.00000
    244      -2.7012      2.00000
    245      -2.6922      2.00000
    246      -2.6804      2.00000
    247      -2.6604      2.00000
    248      -2.6450      2.00000
    249      -2.6206      2.00000
    250      -2.6090      2.00000
    251      -2.5930      2.00000
    252      -2.5598      2.00000
    253      -2.5502      2.00000
    254      -2.5417      2.00000
    255      -2.5170      2.00000
    256      -2.4969      2.00000
    257      -2.4799      2.00000
    258      -2.4580      2.00000
    259      -2.4437      2.00000
    260      -2.3966      2.00000
    261      -2.3908      2.00000
    262      -2.3772      2.00000
    263      -2.3399      2.00000
    264      -2.3326      2.00000
    265      -2.2947      2.00000
    266      -2.2713      2.00000
    267      -2.2271      2.00000
    268      -2.2176      2.00000
    269      -2.1892      2.00000
    270      -2.1808      2.00000
    271      -2.1510      2.00000
    272      -2.1310      2.00000
    273      -2.1140      2.00000
    274      -2.0928      2.00000
    275      -2.0565      2.00000
    276      -1.9749      2.00000
    277      -1.7862      2.00000
    278      -1.6558      2.00000
    279      -1.1979      2.00000
    280      -1.1489      2.00000
    281      -1.0796      2.00000
    282      -1.0592      2.00000
    283      -0.9887      2.00000
    284      -0.9484      2.00000
    285      -0.9359      2.00000
    286      -0.8911      2.00000
    287      -0.8500      2.00000
    288      -0.8191      2.00000
    289      -0.7965      2.00000
    290      -0.7763      2.00000
    291      -0.7443      2.00000
    292      -0.7301      2.00000
    293      -0.7188      2.00000
    294      -0.7065      2.00000
    295      -0.6828      2.00000
    296      -0.6617      2.00000
    297      -0.6469      2.00000
    298      -0.6395      2.00000
    299      -0.6260      2.00000
    300      -0.6140      2.00000
    301      -0.5851      2.00000
    302      -0.5610      2.00000
    303      -0.5364      2.00000
    304      -0.5352      2.00000
    305      -0.5327      2.00000
    306      -0.4858      2.00000
    307      -0.4738      2.00000
    308      -0.4607      2.00000
    309      -0.4441      2.00000
    310      -0.4297      2.00000
    311      -0.3958      2.00000
    312      -0.3894      2.00000
    313      -0.3675      2.00000
    314      -0.3542      2.00000
    315      -0.3399      2.00000
    316      -0.3197      2.00000
    317      -0.3122      2.00000
    318      -0.2984      2.00000
    319      -0.2877      2.00000
    320      -0.2678      2.00000
    321      -0.2635      2.00000
    322      -0.2329      2.00000
    323      -0.2313      2.00000
    324      -0.2226      2.00000
    325      -0.2077      2.00000
    326      -0.2012      2.00000
    327      -0.1714      2.00000
    328      -0.1553      2.00000
    329      -0.1396      2.00000
    330      -0.1290      2.00000
    331      -0.1133      2.00000
    332      -0.0975      2.00000
    333      -0.0683      2.00000
    334      -0.0565      2.00000
    335      -0.0267      2.00000
    336      -0.0100      2.00000
    337      -0.0023      2.00000
    338       0.0125      2.00000
    339       0.0351      2.00000
    340       0.0520      2.00000
    341       0.0638      2.00000
    342       0.0771      2.00000
    343       0.0940      2.00000
    344       0.1360      2.00000
    345       0.1674      2.00000
    346       0.1722      2.00000
    347       0.1905      2.00000
    348       0.2142      2.00000
    349       0.2279      2.00000
    350       0.2522      2.00000
    351       0.2541      2.00000
    352       0.2830      2.00000
    353       0.3055      2.00000
    354       0.3312      2.00000
    355       0.3405      2.00000
    356       0.3826      2.00000
    357       0.4064      2.00000
    358       0.4242      2.00000
    359       0.4504      2.00000
    360       0.4781      2.00000
    361       0.4866      2.00000
    362       0.5177      2.00000
    363       0.5508      2.00000
    364       0.5666      2.00000
    365       0.6403      2.00000
    366       0.6769      2.00000
    367       0.6945      2.00000
    368       0.7208      2.00000
    369       0.7363      2.00000
    370       0.7982      2.00000
    371       0.8830      2.00000
    372       0.9201      2.00000
    373       0.9531      2.00000
    374       0.9825      2.00000
    375       1.0177      2.00000
    376       1.0483      2.00000
    377       1.0651      2.00000
    378       1.0859      2.00000
    379       1.0939      2.00000
    380       1.1104      2.00000
    381       1.1162      2.00000
    382       1.1510      2.00000
    383       1.1695      2.00000
    384       1.1997      2.00000
    385       1.2047      2.00000
    386       1.2125      2.00000
    387       1.2324      2.00000
    388       1.2427      2.00000
    389       1.2560      2.00000
    390       1.2660      2.00000
    391       1.2788      2.00000
    392       1.2960      2.00000
    393       1.3157      2.00000
    394       1.3307      2.00000
    395       1.3477      2.00000
    396       1.3537      2.00000
    397       1.3729      2.00000
    398       1.3849      2.00000
    399       1.4047      2.00000
    400       1.4181      2.00000
    401       1.4389      2.00000
    402       1.4446      2.00000
    403       1.4456      2.00000
    404       1.4638      2.00000
    405       1.4788      2.00000
    406       1.4949      2.00000
    407       1.4988      2.00000
    408       1.5059      2.00000
    409       1.5157      2.00000
    410       1.5241      2.00000
    411       1.5562      2.00000
    412       1.5748      2.00000
    413       1.5932      2.00000
    414       1.6063      2.00000
    415       1.6150      2.00000
    416       1.6227      2.00000
    417       1.6391      2.00000
    418       1.6698      2.00000
    419       1.6868      2.00000
    420       1.7110      2.00000
    421       1.7236      2.00000
    422       1.7348      2.00000
    423       1.7545      2.00000
    424       1.7808      2.00000
    425       1.7973      2.00000
    426       1.8093      2.00000
    427       1.8320      2.00000
    428       1.8792      2.00000
    429       1.9290      2.00000
    430       1.9590      2.00000
    431       1.9935      2.00000
    432       2.0388      2.00000
    433       7.1629      0.00000
    434       7.8591      0.00000
    435       7.9825      0.00000
    436       8.0780      0.00000
    437       8.1088      0.00000
    438       8.1680      0.00000
    439       8.2617      0.00000
    440       8.2919      0.00000
    441       8.3899      0.00000
    442       8.4542      0.00000
    443       8.4709      0.00000
    444       8.4856      0.00000
    445       8.5276      0.00000
    446       8.5759      0.00000
    447       8.6174      0.00000
    448       8.6233      0.00000
    449       8.6585      0.00000
    450       8.6873      0.00000
    451       8.7287      0.00000
    452       8.7509      0.00000
    453       8.7667      0.00000
    454       8.7852      0.00000
    455       8.8141      0.00000
    456       8.8340      0.00000
    457       8.8704      0.00000
    458       8.8855      0.00000
    459       8.9109      0.00000
    460       8.9265      0.00000
    461       8.9391      0.00000
    462       8.9553      0.00000
    463       8.9926      0.00000
    464       9.0085      0.00000
    465       9.0261      0.00000
    466       9.0306      0.00000
    467       9.0604      0.00000
    468       9.0965      0.00000
    469       9.1075      0.00000
    470       9.1356      0.00000
    471       9.1462      0.00000
    472       9.1569      0.00000
    473       9.1670      0.00000
    474       9.1898      0.00000
    475       9.1951      0.00000
    476       9.2131      0.00000
    477       9.2228      0.00000
    478       9.2358      0.00000
    479       9.2658      0.00000
    480       9.2787      0.00000
    481       9.2942      0.00000
    482       9.3035      0.00000
    483       9.3216      0.00000
    484       9.3441      0.00000
    485       9.3529      0.00000
    486       9.3570      0.00000
    487       9.3701      0.00000
    488       9.3813      0.00000
    489       9.4066      0.00000
    490       9.4207      0.00000
    491       9.4298      0.00000
    492       9.4445      0.00000
    493       9.4585      0.00000
    494       9.4808      0.00000
    495       9.5008      0.00000
    496       9.5185      0.00000
    497       9.5244      0.00000
    498       9.5359      0.00000
    499       9.5438      0.00000
    500       9.5560      0.00000
    501       9.5741      0.00000
    502       9.5844      0.00000
    503       9.5979      0.00000
    504       9.6052      0.00000
    505       9.6192      0.00000
    506       9.6315      0.00000
    507       9.6498      0.00000
    508       9.6671      0.00000
    509       9.6692      0.00000
    510       9.6861      0.00000
    511       9.6927      0.00000
    512       9.7173      0.00000
    513       9.7327      0.00000
    514       9.7388      0.00000
    515       9.7445      0.00000
    516       9.7705      0.00000
    517       9.8150      0.00000
    518       9.8169      0.00000
    519       9.8307      0.00000
    520       9.8405      0.00000
    521       9.8613      0.00000
    522       9.8688      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2798      2.00000
      2     -36.2518      2.00000
      3     -36.2247      2.00000
      4     -36.1844      2.00000
      5     -36.1397      2.00000
      6     -36.1216      2.00000
      7     -36.1157      2.00000
      8     -36.0394      2.00000
      9     -35.9902      2.00000
     10     -35.9176      2.00000
     11     -35.8474      2.00000
     12     -35.8278      2.00000
     13     -35.8251      2.00000
     14     -35.8059      2.00000
     15     -35.7681      2.00000
     16     -35.7411      2.00000
     17     -35.7054      2.00000
     18     -35.6970      2.00000
     19     -35.6893      2.00000
     20     -35.6863      2.00000
     21     -35.6443      2.00000
     22     -35.5706      2.00000
     23     -35.5642      2.00000
     24     -35.5555      2.00000
     25     -35.5116      2.00000
     26     -35.5045      2.00000
     27     -35.4970      2.00000
     28     -35.4485      2.00000
     29     -35.4435      2.00000
     30     -35.4360      2.00000
     31     -19.2986      2.00000
     32     -18.6487      2.00000
     33     -18.5522      2.00000
     34     -18.4516      2.00000
     35     -18.3966      2.00000
     36     -18.3393      2.00000
     37     -18.3040      2.00000
     38     -18.2692      2.00000
     39     -18.2163      2.00000
     40     -18.2019      2.00000
     41     -18.1359      2.00000
     42     -18.0935      2.00000
     43     -18.0398      2.00000
     44     -18.0336      2.00000
     45     -18.0151      2.00000
     46     -18.0065      2.00000
     47     -17.9803      2.00000
     48     -17.9168      2.00000
     49     -17.8530      2.00000
     50     -17.6388      2.00000
     51     -17.5909      2.00000
     52     -17.4918      2.00000
     53     -17.4711      2.00000
     54     -17.4625      2.00000
     55     -17.4512      2.00000
     56     -17.4360      2.00000
     57     -17.3860      2.00000
     58     -17.3722      2.00000
     59     -17.3441      2.00000
     60     -17.3324      2.00000
     61     -17.3195      2.00000
     62     -17.2959      2.00000
     63     -17.2815      2.00000
     64     -17.2494      2.00000
     65     -17.2343      2.00000
     66     -17.2219      2.00000
     67     -17.2109      2.00000
     68     -17.1910      2.00000
     69     -17.1886      2.00000
     70     -17.1677      2.00000
     71     -17.1649      2.00000
     72     -17.1555      2.00000
     73     -17.1370      2.00000
     74     -17.1233      2.00000
     75     -17.1006      2.00000
     76     -17.0873      2.00000
     77     -17.0755      2.00000
     78     -17.0656      2.00000
     79     -17.0606      2.00000
     80     -17.0410      2.00000
     81     -17.0350      2.00000
     82     -17.0232      2.00000
     83     -17.0202      2.00000
     84     -16.9973      2.00000
     85     -16.9863      2.00000
     86     -16.9805      2.00000
     87     -16.9772      2.00000
     88     -16.9676      2.00000
     89     -16.9538      2.00000
     90     -16.9463      2.00000
     91     -16.9396      2.00000
     92     -16.9229      2.00000
     93     -16.9192      2.00000
     94     -16.9155      2.00000
     95     -16.8839      2.00000
     96     -16.8799      2.00000
     97     -16.8680      2.00000
     98     -16.8584      2.00000
     99     -16.8468      2.00000
    100     -16.8387      2.00000
    101     -16.8339      2.00000
    102     -16.8210      2.00000
    103     -16.8074      2.00000
    104     -16.7986      2.00000
    105     -16.7860      2.00000
    106     -16.7817      2.00000
    107     -16.7728      2.00000
    108     -16.7692      2.00000
    109     -16.7542      2.00000
    110     -16.7498      2.00000
    111     -16.7404      2.00000
    112     -16.7342      2.00000
    113     -16.7181      2.00000
    114     -16.7091      2.00000
    115     -16.7057      2.00000
    116     -16.6985      2.00000
    117     -16.6842      2.00000
    118     -16.6731      2.00000
    119     -16.6663      2.00000
    120     -16.6411      2.00000
    121     -16.6285      2.00000
    122     -16.6242      2.00000
    123     -16.6060      2.00000
    124     -16.5967      2.00000
    125     -16.5901      2.00000
    126     -16.5829      2.00000
    127     -16.5760      2.00000
    128     -16.5621      2.00000
    129     -16.5506      2.00000
    130     -16.5482      2.00000
    131     -16.5347      2.00000
    132     -16.5005      2.00000
    133     -16.4772      2.00000
    134     -16.4525      2.00000
    135     -16.4383      2.00000
    136     -16.4092      2.00000
    137     -16.4000      2.00000
    138     -16.3734      2.00000
    139     -16.3469      2.00000
    140     -15.7425      2.00000
    141     -15.6773      2.00000
    142     -15.6406      2.00000
    143     -15.5910      2.00000
    144     -15.5393      2.00000
    145     -15.4920      2.00000
    146     -15.4861      2.00000
    147     -15.4545      2.00000
    148     -15.4473      2.00000
    149     -15.4064      2.00000
    150     -15.3923      2.00000
    151     -15.3778      2.00000
    152     -15.3423      2.00000
    153     -15.3390      2.00000
    154     -15.3233      2.00000
    155     -15.3165      2.00000
    156     -15.3088      2.00000
    157     -15.2826      2.00000
    158     -15.2490      2.00000
    159     -15.2379      2.00000
    160     -15.2164      2.00000
    161     -15.2116      2.00000
    162     -15.1988      2.00000
    163     -15.1898      2.00000
    164     -15.1751      2.00000
    165     -15.1731      2.00000
    166     -15.1626      2.00000
    167     -15.1491      2.00000
    168     -15.1339      2.00000
    169     -15.1081      2.00000
    170     -15.0950      2.00000
    171     -15.0874      2.00000
    172     -15.0795      2.00000
    173     -15.0514      2.00000
    174     -15.0485      2.00000
    175     -15.0419      2.00000
    176     -15.0097      2.00000
    177     -15.0029      2.00000
    178     -14.9901      2.00000
    179     -14.9769      2.00000
    180     -14.9569      2.00000
    181     -14.9381      2.00000
    182     -14.9243      2.00000
    183     -14.9120      2.00000
    184     -14.8955      2.00000
    185     -14.8897      2.00000
    186     -14.8722      2.00000
    187     -14.8567      2.00000
    188     -14.8436      2.00000
    189     -14.8307      2.00000
    190     -14.7974      2.00000
    191     -14.7737      2.00000
    192     -14.7627      2.00000
    193     -14.7410      2.00000
    194     -14.7137      2.00000
    195     -14.6820      2.00000
    196     -14.5863      2.00000
    197     -14.5248      2.00000
    198     -14.4626      2.00000
    199      -7.1622      2.00000
    200      -5.4026      2.00000
    201      -5.3102      2.00000
    202      -5.2094      2.00000
    203      -5.1085      2.00000
    204      -5.0632      2.00000
    205      -4.9985      2.00000
    206      -4.9810      2.00000
    207      -4.9602      2.00000
    208      -4.9317      2.00000
    209      -4.8860      2.00000
    210      -4.8025      2.00000
    211      -4.7903      2.00000
    212      -4.7563      2.00000
    213      -4.7054      2.00000
    214      -4.6799      2.00000
    215      -4.6614      2.00000
    216      -4.6052      2.00000
    217      -4.5401      2.00000
    218      -3.6706      2.00000
    219      -3.4971      2.00000
    220      -3.3740      2.00000
    221      -3.2544      2.00000
    222      -3.2279      2.00000
    223      -3.1333      2.00000
    224      -3.1197      2.00000
    225      -3.0830      2.00000
    226      -3.0645      2.00000
    227      -3.0414      2.00000
    228      -3.0103      2.00000
    229      -2.9838      2.00000
    230      -2.9673      2.00000
    231      -2.9637      2.00000
    232      -2.9433      2.00000
    233      -2.9300      2.00000
    234      -2.8927      2.00000
    235      -2.8678      2.00000
    236      -2.8456      2.00000
    237      -2.8006      2.00000
    238      -2.7863      2.00000
    239      -2.7635      2.00000
    240      -2.7445      2.00000
    241      -2.7346      2.00000
    242      -2.7326      2.00000
    243      -2.7185      2.00000
    244      -2.7143      2.00000
    245      -2.6838      2.00000
    246      -2.6677      2.00000
    247      -2.6557      2.00000
    248      -2.6302      2.00000
    249      -2.6264      2.00000
    250      -2.6034      2.00000
    251      -2.5922      2.00000
    252      -2.5639      2.00000
    253      -2.5521      2.00000
    254      -2.5490      2.00000
    255      -2.5163      2.00000
    256      -2.4995      2.00000
    257      -2.4785      2.00000
    258      -2.4435      2.00000
    259      -2.4270      2.00000
    260      -2.4062      2.00000
    261      -2.3939      2.00000
    262      -2.3838      2.00000
    263      -2.3477      2.00000
    264      -2.3323      2.00000
    265      -2.2918      2.00000
    266      -2.2715      2.00000
    267      -2.2524      2.00000
    268      -2.2268      2.00000
    269      -2.2078      2.00000
    270      -2.1773      2.00000
    271      -2.1626      2.00000
    272      -2.1443      2.00000
    273      -2.1181      2.00000
    274      -2.0890      2.00000
    275      -2.0429      2.00000
    276      -1.9776      2.00000
    277      -1.8089      2.00000
    278      -1.6573      2.00000
    279      -1.2143      2.00000
    280      -1.1293      2.00000
    281      -1.0485      2.00000
    282      -1.0475      2.00000
    283      -0.9953      2.00000
    284      -0.9636      2.00000
    285      -0.9437      2.00000
    286      -0.8704      2.00000
    287      -0.8473      2.00000
    288      -0.8077      2.00000
    289      -0.7932      2.00000
    290      -0.7779      2.00000
    291      -0.7606      2.00000
    292      -0.7323      2.00000
    293      -0.7143      2.00000
    294      -0.7032      2.00000
    295      -0.6980      2.00000
    296      -0.6774      2.00000
    297      -0.6626      2.00000
    298      -0.6277      2.00000
    299      -0.6220      2.00000
    300      -0.6179      2.00000
    301      -0.6047      2.00000
    302      -0.5617      2.00000
    303      -0.5469      2.00000
    304      -0.5336      2.00000
    305      -0.5182      2.00000
    306      -0.4914      2.00000
    307      -0.4608      2.00000
    308      -0.4468      2.00000
    309      -0.4361      2.00000
    310      -0.4248      2.00000
    311      -0.3859      2.00000
    312      -0.3746      2.00000
    313      -0.3636      2.00000
    314      -0.3469      2.00000
    315      -0.3415      2.00000
    316      -0.3133      2.00000
    317      -0.3067      2.00000
    318      -0.3001      2.00000
    319      -0.2868      2.00000
    320      -0.2784      2.00000
    321      -0.2668      2.00000
    322      -0.2348      2.00000
    323      -0.2262      2.00000
    324      -0.2127      2.00000
    325      -0.2061      2.00000
    326      -0.1932      2.00000
    327      -0.1782      2.00000
    328      -0.1573      2.00000
    329      -0.1380      2.00000
    330      -0.1296      2.00000
    331      -0.1154      2.00000
    332      -0.1104      2.00000
    333      -0.0867      2.00000
    334      -0.0620      2.00000
    335      -0.0372      2.00000
    336      -0.0056      2.00000
    337       0.0037      2.00000
    338       0.0177      2.00000
    339       0.0500      2.00000
    340       0.0581      2.00000
    341       0.0682      2.00000
    342       0.0879      2.00000
    343       0.1011      2.00000
    344       0.1293      2.00000
    345       0.1543      2.00000
    346       0.1815      2.00000
    347       0.2081      2.00000
    348       0.2162      2.00000
    349       0.2181      2.00000
    350       0.2461      2.00000
    351       0.2581      2.00000
    352       0.2827      2.00000
    353       0.3029      2.00000
    354       0.3365      2.00000
    355       0.3441      2.00000
    356       0.3821      2.00000
    357       0.4100      2.00000
    358       0.4157      2.00000
    359       0.4470      2.00000
    360       0.4760      2.00000
    361       0.4949      2.00000
    362       0.5257      2.00000
    363       0.5466      2.00000
    364       0.5624      2.00000
    365       0.6421      2.00000
    366       0.6744      2.00000
    367       0.6977      2.00000
    368       0.7140      2.00000
    369       0.7207      2.00000
    370       0.8659      2.00000
    371       0.8828      2.00000
    372       0.9136      2.00000
    373       0.9527      2.00000
    374       0.9950      2.00000
    375       1.0168      2.00000
    376       1.0231      2.00000
    377       1.0646      2.00000
    378       1.0720      2.00000
    379       1.0797      2.00000
    380       1.1170      2.00000
    381       1.1278      2.00000
    382       1.1486      2.00000
    383       1.1696      2.00000
    384       1.1889      2.00000
    385       1.2092      2.00000
    386       1.2163      2.00000
    387       1.2282      2.00000
    388       1.2402      2.00000
    389       1.2541      2.00000
    390       1.2680      2.00000
    391       1.2800      2.00000
    392       1.2961      2.00000
    393       1.3115      2.00000
    394       1.3297      2.00000
    395       1.3510      2.00000
    396       1.3654      2.00000
    397       1.3739      2.00000
    398       1.3937      2.00000
    399       1.4050      2.00000
    400       1.4087      2.00000
    401       1.4159      2.00000
    402       1.4343      2.00000
    403       1.4392      2.00000
    404       1.4571      2.00000
    405       1.4768      2.00000
    406       1.4837      2.00000
    407       1.4956      2.00000
    408       1.5107      2.00000
    409       1.5248      2.00000
    410       1.5508      2.00000
    411       1.5553      2.00000
    412       1.5689      2.00000
    413       1.5980      2.00000
    414       1.6032      2.00000
    415       1.6141      2.00000
    416       1.6171      2.00000
    417       1.6551      2.00000
    418       1.6563      2.00000
    419       1.6895      2.00000
    420       1.7097      2.00000
    421       1.7180      2.00000
    422       1.7326      2.00000
    423       1.7606      2.00000
    424       1.7774      2.00000
    425       1.7975      2.00000
    426       1.8083      2.00000
    427       1.8340      2.00000
    428       1.8794      2.00000
    429       1.9300      2.00000
    430       1.9618      2.00000
    431       1.9920      2.00000
    432       2.0383      2.00000
    433       7.1107      0.00000
    434       7.9151      0.00000
    435       7.9641      0.00000
    436       8.0600      0.00000
    437       8.1011      0.00000
    438       8.1526      0.00000
    439       8.2775      0.00000
    440       8.3223      0.00000
    441       8.3947      0.00000
    442       8.4712      0.00000
    443       8.4926      0.00000
    444       8.5105      0.00000
    445       8.5493      0.00000
    446       8.5676      0.00000
    447       8.5905      0.00000
    448       8.6178      0.00000
    449       8.6466      0.00000
    450       8.6677      0.00000
    451       8.6790      0.00000
    452       8.7299      0.00000
    453       8.7485      0.00000
    454       8.7984      0.00000
    455       8.8242      0.00000
    456       8.8341      0.00000
    457       8.8615      0.00000
    458       8.8778      0.00000
    459       8.9018      0.00000
    460       8.9331      0.00000
    461       8.9572      0.00000
    462       8.9777      0.00000
    463       9.0026      0.00000
    464       9.0057      0.00000
    465       9.0197      0.00000
    466       9.0452      0.00000
    467       9.0622      0.00000
    468       9.0997      0.00000
    469       9.1071      0.00000
    470       9.1179      0.00000
    471       9.1420      0.00000
    472       9.1613      0.00000
    473       9.1742      0.00000
    474       9.1985      0.00000
    475       9.2100      0.00000
    476       9.2231      0.00000
    477       9.2263      0.00000
    478       9.2414      0.00000
    479       9.2517      0.00000
    480       9.2686      0.00000
    481       9.2833      0.00000
    482       9.2938      0.00000
    483       9.3275      0.00000
    484       9.3310      0.00000
    485       9.3497      0.00000
    486       9.3620      0.00000
    487       9.3670      0.00000
    488       9.3848      0.00000
    489       9.3980      0.00000
    490       9.4211      0.00000
    491       9.4238      0.00000
    492       9.4358      0.00000
    493       9.4700      0.00000
    494       9.4759      0.00000
    495       9.4958      0.00000
    496       9.5095      0.00000
    497       9.5256      0.00000
    498       9.5444      0.00000
    499       9.5531      0.00000
    500       9.5615      0.00000
    501       9.5784      0.00000
    502       9.5810      0.00000
    503       9.6000      0.00000
    504       9.6137      0.00000
    505       9.6199      0.00000
    506       9.6341      0.00000
    507       9.6543      0.00000
    508       9.6670      0.00000
    509       9.6878      0.00000
    510       9.7017      0.00000
    511       9.7095      0.00000
    512       9.7184      0.00000
    513       9.7250      0.00000
    514       9.7538      0.00000
    515       9.7620      0.00000
    516       9.7803      0.00000
    517       9.7959      0.00000
    518       9.8195      0.00000
    519       9.8343      0.00000
    520       9.8463      0.00000
    521       9.8569      0.00000
    522       9.8696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16922.99799-16792.23604-15841.41512    43.37664   -13.83158   -47.54390
  Hartree  5572.72120  5628.41210  6099.43989    18.44988     2.94388   -20.90690
  E(xc)   -4053.69199 -4053.13241 -4048.83484     0.18515    -0.21674    -0.10415
  Local   -1926.56796 -2091.64380 -3461.77179   -51.69015    -0.35335    62.05792
  n-local -2183.55902 -2182.74643 -2199.75925     1.41746     0.87684    -0.46560
  augment  1164.24581  1162.77829  1165.61802    -0.85572     0.60353     0.49471
  Kinetic 15137.28118 15113.03150 15072.86783   -15.34983     9.26382     6.06825
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.66530   -51.63331   -49.95178    -4.46657    -0.71361    -0.39968
  in kB     -47.58848   -50.49082   -48.84650    -4.36774    -0.69782    -0.39083
  external pressure =      -48.98 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.382E+01 0.972E+02   -.113E+03 0.572E+01 -.124E+03   0.178E+02 -.955E+01 0.266E+02   0.743E-05 0.908E-04 0.392E-03
   0.101E+03 -.127E+01 0.107E+03   -.121E+03 0.870E+01 -.133E+03   0.204E+02 -.744E+01 0.264E+02   0.357E-03 -.383E-04 0.708E-03
   0.105E+03 0.275E+01 0.897E+02   -.123E+03 0.723E+01 -.115E+03   0.177E+02 -.998E+01 0.255E+02   0.554E-03 0.184E-03 -.199E-02
   -.896E+02 0.173E+01 -.967E+02   0.106E+03 -.131E+02 0.123E+03   -.163E+02 0.114E+02 -.265E+02   0.794E-04 0.279E-03 0.833E-03
   -.107E+03 -.310E+01 -.103E+03   0.126E+03 -.605E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   0.932E-03 -.655E-03 -.147E-02
   -.887E+02 -.196E+01 -.104E+03   0.105E+03 -.860E+01 0.132E+03   -.166E+02 0.106E+02 -.276E+02   -.111E-03 -.209E-04 0.786E-03
   -.500E+02 0.790E+02 0.971E+02   0.509E+02 -.990E+02 -.124E+03   -.867E+00 0.199E+02 0.266E+02   -.925E-04 -.438E-04 0.376E-03
   -.589E+02 0.822E+02 0.106E+03   0.631E+02 -.103E+03 -.133E+03   -.419E+01 0.209E+02 0.268E+02   -.455E-04 0.211E-03 0.782E-03
   -.571E+02 0.896E+02 0.857E+02   0.576E+02 -.110E+03 -.111E+03   -.488E+00 0.204E+02 0.250E+02   -.787E-03 0.439E-03 -.192E-02
   0.437E+02 -.733E+02 -.916E+02   -.421E+02 0.929E+02 0.118E+03   -.158E+01 -.195E+02 -.264E+02   -.620E-03 -.427E-03 0.346E-03
   0.658E+02 -.849E+02 -.103E+03   -.682E+02 0.106E+03 0.131E+03   0.241E+01 -.206E+02 -.274E+02   0.311E-03 0.135E-02 -.967E-03
   0.451E+02 -.755E+02 -.104E+03   -.445E+02 0.952E+02 0.131E+03   -.668E+00 -.197E+02 -.274E+02   -.413E-04 -.801E-04 0.789E-03
   -.420E+02 -.821E+02 0.977E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.987E-05 -.939E-04 0.417E-03
   -.418E+02 -.847E+02 0.103E+03   0.592E+02 0.948E+02 -.130E+03   -.175E+02 -.101E+02 0.274E+02   -.435E-03 -.113E-02 0.923E-03
   -.459E+02 -.894E+02 0.973E+02   0.630E+02 0.991E+02 -.123E+03   -.172E+02 -.978E+01 0.258E+02   -.449E-04 -.105E-02 -.229E-02
   0.389E+02 0.731E+02 -.106E+03   -.558E+02 -.806E+02 0.134E+03   0.169E+02 0.750E+01 -.276E+02   0.178E-04 -.596E-03 0.120E-02
   0.494E+02 0.819E+02 -.965E+02   -.668E+02 -.913E+02 0.124E+03   0.174E+02 0.934E+01 -.275E+02   -.691E-03 -.736E-03 -.136E-02
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.902E+01 -.278E+02   0.182E-03 0.236E-03 0.858E-03
   -.914E+02 -.554E+01 0.992E+02   0.109E+03 -.345E+01 -.126E+03   -.175E+02 0.898E+01 0.272E+02   -.881E-04 -.340E-03 0.134E-02
   -.951E+02 -.442E+01 0.105E+03   0.111E+03 -.578E+01 -.134E+03   -.160E+02 0.102E+02 0.287E+02   0.125E-03 0.869E-03 -.132E-02
   -.928E+02 -.220E+01 0.985E+02   0.110E+03 -.740E+01 -.125E+03   -.171E+02 0.960E+01 0.263E+02   -.377E-03 -.259E-03 0.158E-02
   0.850E+02 -.557E+00 -.105E+03   -.101E+03 0.112E+02 0.132E+03   0.161E+02 -.106E+02 -.273E+02   0.110E-03 -.337E-03 0.971E-03
   0.878E+02 -.795E+01 -.866E+02   -.102E+03 0.193E+02 0.114E+03   0.146E+02 -.113E+02 -.272E+02   0.440E-03 0.151E-03 -.177E-02
   0.849E+02 0.412E+01 -.106E+03   -.101E+03 0.614E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   0.481E-03 0.420E-04 0.156E-02
   0.529E+02 -.789E+02 0.988E+02   -.534E+02 0.991E+02 -.126E+03   0.505E+00 -.201E+02 0.272E+02   0.165E-03 0.163E-03 0.132E-02
   0.585E+02 -.759E+02 0.104E+03   -.577E+02 0.952E+02 -.132E+03   -.842E+00 -.193E+02 0.283E+02   -.559E-03 -.236E-03 -.201E-02
   0.504E+02 -.793E+02 0.988E+02   -.505E+02 0.989E+02 -.125E+03   0.762E-01 -.196E+02 0.265E+02   0.366E-03 -.100E-03 0.147E-02
   -.438E+02 0.749E+02 -.104E+03   0.424E+02 -.943E+02 0.131E+03   0.140E+01 0.193E+02 -.272E+02   0.456E-04 0.527E-04 0.123E-02
   -.429E+02 0.808E+02 -.817E+02   0.398E+02 -.998E+02 0.108E+03   0.312E+01 0.190E+02 -.261E+02   -.663E-03 -.197E-04 -.214E-02
   -.466E+02 0.752E+02 -.105E+03   0.456E+02 -.950E+02 0.133E+03   0.954E+00 0.197E+02 -.282E+02   -.465E-03 0.283E-03 0.177E-02
   0.410E+02 0.846E+02 0.991E+02   -.577E+02 -.965E+02 -.126E+03   0.166E+02 0.119E+02 0.269E+02   -.363E-03 -.112E-03 0.142E-02
   0.481E+02 0.781E+02 0.104E+03   -.651E+02 -.892E+02 -.130E+03   0.169E+02 0.109E+02 0.260E+02   -.222E-03 -.321E-02 -.237E-02
   0.452E+02 0.820E+02 0.953E+02   -.624E+02 -.921E+02 -.121E+03   0.172E+02 0.101E+02 0.260E+02   -.924E-04 0.298E-03 0.161E-02
   -.441E+02 -.754E+02 -.104E+03   0.617E+02 0.844E+02 0.131E+03   -.176E+02 -.900E+01 -.270E+02   -.209E-03 0.153E-03 0.110E-02
   -.505E+02 -.652E+02 -.934E+02   0.678E+02 0.735E+02 0.119E+03   -.174E+02 -.834E+01 -.254E+02   0.383E-03 -.729E-03 -.191E-02
   -.423E+02 -.799E+02 -.104E+03   0.600E+02 0.896E+02 0.132E+03   -.177E+02 -.967E+01 -.280E+02   -.129E-03 -.168E-03 0.142E-02
   -.654E+02 -.238E+02 -.457E+01   0.912E+02 0.429E+02 0.489E+01   -.257E+02 -.191E+02 -.314E+00   -.314E-03 -.126E-03 0.893E-03
   -.731E+02 -.243E+02 0.144E+01   0.990E+02 0.439E+02 -.504E+00   -.258E+02 -.196E+02 -.915E+00   0.127E-03 0.188E-03 -.585E-03
   -.647E+02 -.243E+02 -.419E+01   0.907E+02 0.433E+02 0.474E+01   -.260E+02 -.189E+02 -.549E+00   -.172E-02 -.130E-02 0.398E-04
   0.634E+02 0.248E+02 0.139E+01   -.893E+02 -.437E+02 -.167E+01   0.259E+02 0.189E+02 0.271E+00   -.109E-02 -.710E-03 0.193E-02
   0.731E+02 0.241E+02 0.719E+01   -.975E+02 -.450E+02 -.790E+01   0.245E+02 0.208E+02 0.709E+00   0.876E-03 0.274E-03 -.340E-02
   0.635E+02 0.236E+02 -.133E+01   -.893E+02 -.428E+02 0.137E+01   0.257E+02 0.192E+02 -.415E-01   -.227E-03 -.154E-03 0.145E-02
   0.523E+02 -.413E+02 -.446E+01   -.818E+02 0.541E+02 0.456E+01   0.294E+02 -.128E+02 -.932E-01   0.276E-03 -.972E-04 0.830E-03
   0.548E+02 -.325E+02 0.186E+01   -.844E+02 0.456E+02 -.200E+01   0.296E+02 -.131E+02 0.152E+00   -.582E-04 -.195E-03 -.625E-03
   0.514E+02 -.464E+02 -.209E+01   -.807E+02 0.594E+02 0.269E+01   0.293E+02 -.130E+02 -.609E+00   0.187E-02 -.854E-03 -.183E-03
   -.519E+02 0.478E+02 0.153E+00   0.810E+02 -.605E+02 -.589E+00   -.291E+02 0.127E+02 0.433E+00   0.702E-03 -.389E-03 0.201E-02
   -.566E+02 0.241E+02 0.875E+01   0.874E+02 -.345E+02 -.937E+01   -.308E+02 0.103E+02 0.640E+00   -.160E-02 -.120E-02 -.310E-02
   -.527E+02 0.431E+02 -.154E+01   0.822E+02 -.558E+02 0.145E+01   -.295E+02 0.127E+02 0.893E-01   0.226E-03 -.154E-04 0.156E-02
   0.111E+02 0.663E+02 -.107E+00   -.733E+01 -.981E+02 -.142E+00   -.372E+01 0.318E+02 0.251E+00   -.413E-04 0.264E-03 0.879E-03
   -.194E+01 0.662E+02 0.110E+02   0.682E+01 -.980E+02 -.112E+02   -.483E+01 0.318E+02 0.206E+00   0.112E-02 0.617E-03 -.104E-02
   0.105E+02 0.690E+02 -.151E+01   -.685E+01 -.101E+03 0.167E+01   -.363E+01 0.318E+02 -.164E+00   -.177E-03 0.174E-02 -.195E-03
   -.891E+01 -.698E+02 -.862E+01   0.540E+01 0.102E+03 0.928E+01   0.351E+01 -.320E+02 -.663E+00   -.169E-03 0.101E-02 0.195E-02
   0.234E+01 -.652E+02 0.199E+01   -.857E+01 0.968E+02 -.209E+01   0.626E+01 -.316E+02 0.995E-01   0.738E-03 -.354E-03 -.334E-02
   -.103E+02 -.665E+02 -.415E+01   0.651E+01 0.984E+02 0.451E+01   0.379E+01 -.319E+02 -.365E+00   -.171E-03 0.311E-03 0.150E-02
   -.859E+02 0.127E+02 0.872E+00   0.114E+03 0.208E+01 -.182E+01   -.285E+02 -.148E+02 0.951E+00   0.109E-03 0.145E-04 0.687E-03
   -.832E+02 0.378E+01 0.286E+02   0.111E+03 0.116E+02 -.324E+02   -.280E+02 -.154E+02 0.375E+01   0.343E-03 0.169E-03 -.810E-03
   -.872E+02 0.134E+02 -.398E+00   0.116E+03 0.151E+01 -.275E+00   -.285E+02 -.149E+02 0.685E+00   0.891E-03 0.391E-03 0.180E-03
   0.848E+02 -.148E+02 -.143E+01   -.113E+03 0.318E-01 0.769E+00   0.286E+02 0.148E+02 0.674E+00   0.545E-03 0.217E-03 0.189E-02
   0.642E+02 0.561E+01 -.116E+02   -.902E+02 -.223E+02 0.136E+02   0.260E+02 0.167E+02 -.197E+01   0.333E-03 -.302E-03 -.342E-02
   0.855E+02 -.136E+02 0.188E+00   -.114E+03 -.124E+01 -.585E+00   0.284E+02 0.148E+02 0.403E+00   0.192E-03 0.163E-03 0.159E-02
   0.325E+02 -.803E+02 0.225E+01   -.595E+02 0.975E+02 -.334E+01   0.270E+02 -.172E+02 0.109E+01   -.223E-03 0.152E-03 0.733E-03
   0.378E+02 -.729E+02 0.137E+02   -.651E+02 0.899E+02 -.166E+02   0.273E+02 -.169E+02 0.286E+01   -.252E-04 -.204E-04 -.870E-03
   0.326E+02 -.834E+02 0.230E+01   -.597E+02 0.101E+03 -.328E+01   0.271E+02 -.174E+02 0.100E+01   -.114E-02 0.644E-03 0.451E-03
   -.338E+02 0.842E+02 -.791E+00   0.610E+02 -.102E+03 0.685E-01   -.272E+02 0.176E+02 0.739E+00   -.434E-03 0.289E-03 0.199E-02
   -.483E+02 0.576E+02 -.202E+01   0.761E+02 -.715E+02 0.345E+01   -.278E+02 0.139E+02 -.145E+01   0.351E-04 0.480E-03 -.340E-02
   -.313E+02 0.808E+02 -.273E+01   0.583E+02 -.981E+02 0.266E+01   -.270E+02 0.173E+02 0.779E-01   -.193E-03 0.106E-04 0.150E-02
   0.551E+02 0.678E+02 -.410E+01   -.565E+02 -.998E+02 0.379E+01   0.145E+01 0.321E+02 0.311E+00   0.142E-04 -.903E-04 0.684E-03
   0.661E+02 0.737E+02 0.860E-01   -.687E+02 -.106E+03 0.171E-01   0.257E+01 0.323E+02 -.740E-01   -.319E-03 -.722E-04 -.259E-03
   0.547E+02 0.667E+02 -.243E+01   -.562E+02 -.989E+02 0.253E+01   0.148E+01 0.321E+02 -.706E-01   -.297E-04 -.107E-02 0.623E-03
   -.529E+02 -.667E+02 0.966E+01   0.543E+02 0.986E+02 -.120E+02   -.141E+01 -.319E+02 0.234E+01   -.108E-03 -.567E-03 0.209E-02
   -.418E+02 -.593E+02 0.132E+02   0.414E+02 0.906E+02 -.145E+02   0.354E+00 -.314E+02 0.125E+01   -.442E-03 -.602E-03 -.387E-02
   -.547E+02 -.682E+02 0.237E+01   0.561E+02 0.100E+03 -.319E+01   -.140E+01 -.321E+02 0.818E+00   0.124E-03 -.313E-03 0.153E-02
   -.139E+00 0.260E+00 0.279E+02   0.205E+00 0.295E-01 -.608E+02   -.671E-01 -.290E+00 0.329E+02   0.177E-04 -.102E-03 0.148E-02
   -.210E+02 -.491E+02 0.136E+02   0.312E+02 0.729E+02 -.327E+02   -.102E+02 -.237E+02 0.189E+02   0.121E-02 0.248E-02 -.493E-02
   0.118E+01 0.210E+01 0.418E+02   -.138E+01 -.214E+01 -.747E+02   0.198E+00 0.404E-01 0.329E+02   0.388E-04 0.184E-03 -.712E-03
   0.761E+00 -.876E+00 0.232E+02   -.470E+00 0.199E+01 -.561E+02   -.296E+00 -.112E+01 0.328E+02   -.772E-04 -.134E-03 0.173E-02
   0.194E+02 0.419E+02 -.543E+01   -.361E+02 -.786E+02 -.219E+01   0.167E+02 0.367E+02 0.753E+01   0.152E-02 0.199E-02 -.283E-02
   0.493E-01 0.430E+00 0.313E+02   -.103E+00 -.364E+00 -.642E+02   0.538E-01 -.658E-01 0.329E+02   0.695E-06 0.418E-04 0.228E-02
   0.105E+03 0.448E+02 -.234E+01   -.104E+03 -.457E+02 0.237E+01   -.192E+01 0.826E+00 -.223E-01   -.354E-05 0.167E-03 0.197E-02
   0.101E+03 0.455E+02 0.591E+01   -.984E+02 -.457E+02 -.611E+01   -.233E+01 0.126E+00 0.195E+00   -.301E-03 -.116E-02 -.175E-02
   0.109E+03 0.485E+02 0.121E+02   -.107E+03 -.493E+02 -.114E+02   -.187E+01 0.759E+00 -.704E+00   0.335E-03 0.133E-02 -.127E-03
   -.108E+03 -.476E+02 -.540E+01   0.106E+03 0.483E+02 0.500E+01   0.198E+01 -.781E+00 0.408E+00   -.756E-04 0.336E-03 0.365E-02
   -.109E+03 -.558E+02 0.527E+01   0.107E+03 0.549E+02 -.480E+01   0.266E+01 0.857E+00 -.464E+00   -.660E-03 -.819E-03 -.676E-02
   -.108E+03 -.484E+02 0.864E+01   0.106E+03 0.491E+02 -.815E+01   0.198E+01 -.769E+00 -.496E+00   -.433E-03 -.480E-03 0.324E-02
   -.954E+02 0.700E+02 -.713E+00   0.950E+02 -.679E+02 0.738E+00   0.322E+00 -.213E+01 -.265E-01   -.193E-03 -.410E-03 0.209E-02
   -.910E+02 0.543E+02 0.511E+01   0.908E+02 -.525E+02 -.595E+01   0.196E+00 -.177E+01 0.812E+00   0.180E-03 0.513E-03 -.225E-02
   -.955E+02 0.737E+02 0.143E+02   0.954E+02 -.717E+02 -.136E+02   0.111E+00 -.204E+01 -.681E+00   -.137E-02 -.383E-03 -.182E-03
   0.890E+02 -.750E+02 -.523E+01   -.888E+02 0.729E+02 0.487E+01   -.201E+00 0.213E+01 0.364E+00   -.366E-03 -.476E-03 0.363E-02
   0.126E+03 -.638E+02 0.559E+01   -.123E+03 0.615E+02 -.528E+01   -.332E+01 0.228E+01 -.297E+00   0.763E-03 0.546E-03 -.669E-02
   0.954E+02 -.694E+02 0.642E+01   -.951E+02 0.673E+02 -.593E+01   -.311E+00 0.209E+01 -.490E+00   0.552E-03 -.105E-04 0.329E-02
   -.110E+02 -.118E+03 0.440E+00   0.942E+01 0.116E+03 -.364E+00   0.162E+01 0.134E+01 -.784E-01   0.211E-03 0.252E-04 0.217E-02
   0.136E+02 -.104E+03 0.365E+01   -.144E+02 0.103E+03 -.435E+01   0.769E+00 0.141E+01 0.682E+00   -.526E-03 0.165E-03 -.227E-02
   -.955E+01 -.118E+03 0.163E+02   0.789E+01 0.117E+03 -.156E+02   0.164E+01 0.118E+01 -.681E+00   0.986E-03 -.938E-03 -.125E-03
   0.148E+02 0.114E+03 -.114E+02   -.131E+02 -.112E+03 0.108E+02   -.175E+01 -.129E+01 0.579E+00   0.368E-03 -.297E-03 0.375E-02
   -.301E+02 0.127E+03 0.613E+01   0.294E+02 -.123E+03 -.602E+01   0.617E+00 -.361E+01 -.931E-01   -.639E-03 0.474E-03 -.670E-02
   0.121E+02 0.118E+03 0.643E+01   -.104E+02 -.117E+03 -.593E+01   -.164E+01 -.131E+01 -.490E+00   -.855E-04 0.538E-03 0.318E-02
   0.611E+00 0.466E+01 -.612E+02   -.284E+00 -.472E+01 0.607E+02   -.324E+00 0.441E-01 0.463E+00   0.670E-04 0.959E-04 0.220E-02
   -.999E+01 0.337E+01 -.430E+02   0.971E+01 -.339E+01 0.436E+02   0.288E+00 0.927E-02 -.608E+00   0.103E-03 -.174E-03 -.422E-02
   0.145E+01 0.115E+01 -.540E+02   -.140E+01 -.112E+01 0.544E+02   -.517E-01 -.229E-01 -.342E+00   0.134E-03 0.164E-05 0.189E-02
   0.321E+01 0.152E+02 0.395E+02   -.316E+01 -.149E+02 -.402E+02   -.740E-01 -.316E+00 0.748E+00   -.119E-03 0.184E-03 0.244E-02
   0.166E+01 -.576E+01 0.628E+02   -.191E+01 0.576E+01 -.619E+02   0.247E+00 -.179E-02 -.806E+00   -.483E-04 -.237E-03 -.432E-02
   -.373E+00 -.265E+00 0.501E+02   0.395E+00 0.261E+00 -.500E+02   -.219E-01 0.470E-02 -.461E-01   -.173E-03 0.279E-04 0.182E-02
   0.466E+01 0.148E+01 -.648E+02   -.453E+01 -.148E+01 0.646E+02   -.131E+00 -.108E-01 0.207E+00   -.879E-05 0.301E-04 0.316E-02
   0.725E+01 -.162E+02 -.463E+02   -.756E+01 0.160E+02 0.459E+02   0.292E+00 0.236E+00 0.476E+00   -.101E-03 -.191E-03 -.574E-02
   0.151E+01 0.123E+01 -.423E+02   -.147E+01 -.122E+01 0.432E+02   -.303E-01 -.202E-01 -.915E+00   -.354E-04 -.316E-04 0.312E-02
   -.609E+01 0.237E+01 0.412E+02   0.606E+01 -.237E+01 -.416E+02   0.347E-01 0.594E-02 0.449E+00   -.325E-04 0.178E-03 0.315E-02
   -.148E+02 0.243E+02 0.483E+02   0.148E+02 -.241E+02 -.492E+02   0.508E-01 -.233E+00 0.889E+00   0.793E-04 0.209E-03 -.567E-02
   -.246E+01 -.196E+01 0.634E+02   0.239E+01 0.197E+01 -.627E+02   0.742E-01 -.474E-02 -.649E+00   0.946E-04 -.704E-04 0.297E-02
   0.101E+02 0.409E+02 -.940E+00   -.111E+02 -.401E+02 0.108E+01   0.100E+01 -.750E+00 -.148E+00   -.290E-04 -.303E-03 0.867E-03
   0.732E+01 0.304E+02 0.127E+02   -.844E+01 -.299E+02 -.127E+02   0.115E+01 -.536E+00 -.363E-01   0.217E-03 -.885E-04 -.876E-03
   0.883E+01 0.421E+02 -.239E+01   -.979E+01 -.413E+02 0.295E+01   0.969E+00 -.770E+00 -.558E+00   0.602E-04 -.704E-03 -.776E-04
   -.720E+01 -.435E+02 -.891E+00   0.822E+01 0.426E+02 0.814E+00   -.101E+01 0.873E+00 0.559E-01   -.101E-04 -.540E-03 0.176E-02
   -.204E+02 -.394E+02 -.100E+01   0.221E+02 0.383E+02 0.897E+00   -.176E+01 0.106E+01 0.165E+00   -.416E-04 0.890E-04 -.349E-02
   -.968E+01 -.416E+02 0.303E-01   0.107E+02 0.409E+02 0.350E+00   -.102E+01 0.764E+00 -.388E+00   -.174E-03 -.234E-03 0.139E-02
   -.408E+02 -.130E+02 -.673E+00   0.406E+02 0.117E+02 0.815E+00   0.171E+00 0.129E+01 -.147E+00   0.230E-03 0.192E-03 0.814E-03
   -.392E+02 -.101E+02 0.882E+01   0.391E+02 0.901E+01 -.911E+01   0.658E-01 0.113E+01 0.295E+00   -.122E-03 0.121E-04 -.842E-03
   -.414E+02 -.131E+02 -.240E+01   0.411E+02 0.119E+02 0.308E+01   0.242E+00 0.120E+01 -.667E+00   0.687E-03 0.436E-03 -.301E-04
   0.419E+02 0.144E+02 0.156E+01   -.417E+02 -.131E+02 -.157E+01   -.295E+00 -.126E+01 -.161E-01   0.321E-03 0.363E-03 0.185E-02
   0.496E+02 0.423E+01 0.150E+01   -.495E+02 -.217E+01 -.144E+01   -.845E-01 -.202E+01 -.168E-02   0.160E-03 -.361E-03 -.351E-02
   0.414E+02 0.122E+02 -.630E+00   -.413E+02 -.109E+02 0.957E+00   -.155E+00 -.127E+01 -.340E+00   0.252E-03 -.100E-03 0.142E-02
   0.316E+02 -.280E+02 -.246E+01   -.304E+02 0.285E+02 0.261E+01   -.115E+01 -.495E+00 -.154E+00   -.226E-03 0.171E-03 0.818E-03
   0.292E+02 -.229E+02 0.642E+00   -.286E+02 0.232E+02 -.131E+01   -.601E+00 -.330E+00 0.707E+00   -.139E-03 -.277E-03 -.103E-02
   0.315E+02 -.320E+02 -.488E+00   -.302E+02 0.324E+02 0.106E+01   -.121E+01 -.429E+00 -.582E+00   -.798E-03 0.232E-03 0.115E-03
   -.305E+02 0.291E+02 -.753E+00   0.292E+02 -.297E+02 0.667E+00   0.129E+01 0.565E+00 0.772E-01   -.257E-03 0.271E-03 0.172E-02
   -.219E+02 0.211E+02 0.917E+01   0.211E+02 -.223E+02 -.842E+01   0.774E+00 0.114E+01 -.708E+00   0.289E-03 -.377E-03 -.295E-02
   -.318E+02 0.291E+02 -.763E+00   0.307E+02 -.296E+02 0.122E+01   0.120E+01 0.490E+00 -.458E+00   -.605E-04 0.297E-03 0.139E-02
   0.958E+00 0.162E+01 -.766E+02   -.105E+01 -.188E+01 0.844E+02   0.805E-01 0.244E+00 -.783E+01   -.356E-05 -.105E-04 0.319E-03
   -.891E+01 -.178E+02 -.708E+02   0.103E+02 0.209E+02 0.782E+02   -.139E+01 -.293E+01 -.746E+01   0.849E-04 0.151E-03 -.720E-03
   -.142E+00 0.841E-01 -.756E+02   0.155E+00 -.959E-01 0.835E+02   -.132E-01 0.956E-02 -.785E+01   0.179E-05 -.550E-06 0.235E-03
   0.139E+00 0.617E+00 -.754E+02   -.161E+00 -.683E+00 0.833E+02   0.198E-01 0.620E-01 -.786E+01   0.440E-05 -.190E-04 0.334E-03
   -.142E+02 -.285E+02 0.530E+02   0.162E+02 0.333E+02 -.589E+02   -.203E+01 -.466E+01 0.584E+01   0.119E-03 0.199E-03 -.721E-03
   -.139E+00 0.467E+00 -.748E+02   0.166E+00 -.503E+00 0.826E+02   -.283E-01 0.341E-01 -.783E+01   0.215E-05 0.566E-05 0.396E-03
   0.164E+02 0.329E+02 -.481E+02   -.187E+02 -.382E+02 0.529E+02   0.237E+01 0.553E+01 -.479E+01   0.454E-04 0.778E-04 -.550E-03
 -----------------------------------------------------------------------------------------------
   -.207E+01 -.995E+01 -.118E+03   0.561E-12 0.547E-12 -.234E-12   0.208E+01 0.996E+01 0.118E+03   0.587E-03 -.398E-02 0.216E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84559      0.70598      0.42536         0.004174     -0.001529      0.008318
      2.67636      0.61708      7.41273         0.028934     -0.007834     -0.008829
      2.83498      0.68749     14.23952         0.019909      0.000294      0.008121
      1.88963      7.54946      6.39276         0.018364     -0.008830      0.002335
      2.02434      7.57512     13.26984         0.022995      0.000231     -0.026346
      1.88866      7.55950     20.20709         0.006869     -0.000781      0.004971
      7.57301      2.12606      0.43791        -0.002080      0.005001      0.008880
      7.70166      2.07649      7.42114        -0.007698      0.015905     -0.007021
      7.51855      2.11445     14.26615        -0.027864      0.017337      0.009743
     -2.64557      6.12698      6.35770        -0.017195      0.018708      0.014600
     -2.84860      6.22100     13.24632        -0.004454     -0.006095     -0.035692
     -2.70696      6.14094     20.19544        -0.006246      0.004772      0.003420
      3.95533      5.47242      0.42091        -0.004533     -0.005395      0.007767
      3.96599      5.43993      7.33438        -0.016806     -0.053524     -0.013062
      3.93963      5.41692     14.23451        -0.011361     -0.043807     -0.005373
      0.84558      2.94970      6.42905        -0.009147     -0.027358      0.009618
      0.78717      2.72493     13.31898        -0.010865     -0.025058      0.014104
      0.83818      2.88879     20.21508        -0.000110      0.002777      0.012804
      1.94896      7.63260      3.89465        -0.011148     -0.009984      0.000537
      1.88878      7.54235     10.77464         0.079379      0.007309     -0.023662
      1.93184      7.59519     17.70583        -0.007171     -0.003861      0.003679
      2.93195      0.74466      2.92779        -0.004182     -0.003652      0.008010
      2.98385      0.75178      9.89181         0.049951     -0.015500     -0.013663
      2.89262      0.70904     16.74189         0.006621     -0.016481      0.002185
     -2.71962      6.16804      3.85973         0.008664     -0.004954      0.005272
     -2.69654      6.15374     10.75908        -0.037301      0.036260     -0.028537
     -2.73896      6.15120     17.69292         0.005081     -0.002929      0.003561
      7.47134      2.17102      2.93757         0.001596     -0.001645      0.006563
      7.36864      2.20307      9.89133        -0.038246      0.011210     -0.010942
      7.45977      2.15691     16.76379         0.000996      0.007332      0.004570
      0.84334      2.74686      3.92538        -0.007089      0.000832      0.007905
      0.76347      2.59234     10.86205        -0.025610     -0.162889      0.035560
      0.82291      2.81281     17.71565        -0.002803      0.003048      0.014572
      3.97233      5.42768      2.92304        -0.002629      0.006730      0.006470
      3.95991      5.45476      9.84284         0.004010     -0.020461     -0.016028
      3.95796      5.41817     16.74093        -0.008315      0.019244     -0.011428
     -0.82677      4.03980      1.68969         0.003862      0.005823      0.005720
     -0.83346      4.04311      8.67657        -0.008419     -0.002962      0.021679
     -0.84695      4.01824     15.50261         0.019032      0.022529      0.003698
      5.64658      4.26950      5.10777         0.008956      0.015207     -0.001682
      5.65064      4.22739     12.00495         0.005276     -0.014738     -0.001424
      5.62937      4.25264     18.94268        -0.000385      0.004776     -0.000283
      1.72504      5.54879      1.68042        -0.008006     -0.000360      0.003489
      1.72328      5.56806      8.58892        -0.003791      0.007050      0.012959
      1.71367      5.52831     15.49624        -0.031210      0.004550     -0.007791
      3.07636      2.75720      5.15648        -0.018341     -0.006911     -0.000896
      3.04549      2.71941     12.04964        -0.003366     -0.067246      0.014706
      3.07040      2.75733     18.94198        -0.005087      0.001254      0.004431
     -0.84768      7.01366      1.65880         0.001578     -0.007090      0.002692
     -0.86451      7.00387      8.59696         0.043219     -0.010461     -0.011535
     -0.87576      6.98418     15.47297         0.013225     -0.032866     -0.004457
      5.67467      1.31671      5.17499         0.004567     -0.021860      0.002045
      5.63711      1.25510     12.05699         0.025640      0.000620     -0.000548
      5.64450      1.29018     18.95804         0.000722     -0.007036      0.004844
      5.04146      1.05170      1.61797        -0.003347     -0.003397      0.005323
      4.97625      1.05872      8.42959         0.024428      0.004686     -0.017825
      5.01909      1.02217     15.44047        -0.002437     -0.014228      0.012174
     -0.23798      7.28357      5.10649        -0.006806     -0.011120      0.013860
     -0.17799      7.19224     12.12947         0.046953     -0.004249     -0.020989
     -0.24420      7.25154     18.92184        -0.002601     -0.004778      0.007800
      6.16479      3.85292      1.62125         0.002014     -0.001056      0.006423
      6.17221      3.83870      8.45898        -0.011163      0.020342     -0.015057
      6.14524      3.84891     15.44899         0.008948      0.003204      0.022683
     -1.34341      4.43270      5.07131         0.001460      0.000513      0.018087
     -1.37354      4.51865     12.11050         0.001643      0.031187     -0.025817
     -1.36421      4.44332     18.92787         0.001886     -0.000149      0.005608
      3.16350      3.42301      1.65316        -0.000446      0.002352      0.009081
      3.12870      3.42479      8.60568        -0.038075     -0.023011      0.028901
      3.14463      3.39748     15.48483        -0.006121      0.005383      0.029038
      1.63197      4.87697      5.04524        -0.009286     -0.003550      0.019974
      1.53554      4.75308     12.00260        -0.023274     -0.082775     -0.050265
      1.62676      4.87833     18.90845        -0.000116      0.005748      0.003659
      0.01453      0.01516      1.90615        -0.000388     -0.000232     -0.012842
      4.70387      8.13491      9.01471         0.026253      0.061941     -0.168834
      4.76826      8.27475     15.71570        -0.000323      0.003137      0.036102
      0.01645      0.00402      5.36562        -0.005003     -0.009098      0.027177
      9.53078     -0.00289     12.12709         0.064078      0.072282     -0.093088
      0.00650      0.00988     19.16826        -0.000222      0.000979     -0.011793
      1.20479      2.08731      1.66777         0.001387     -0.001525      0.004304
      1.12278      2.01316      8.58671        -0.017158     -0.057344     -0.007245
      1.19642      2.06654     15.55336         0.005916     -0.015896      0.020129
      3.58442      6.21737      5.08909        -0.002391     -0.011368      0.002453
      3.49999      6.03487     12.05551         0.001831     -0.018926      0.002097
      3.58386      6.20979     18.95330         0.002180     -0.000468     -0.001031
      7.17314      0.01699      1.65807        -0.000576      0.000640      0.000280
      7.11206      0.02076      8.54461        -0.007663      0.002030     -0.029470
      7.16030      0.00260     15.52408         0.009564      0.005671      0.001827
      2.39598      0.01960      5.08583        -0.001794      0.000438      0.003434
      2.63571     -0.01575     12.03998         0.020951      0.013803      0.007082
      2.39977      0.00748     18.95562         0.000457     -0.000763      0.002560
     -3.56955      6.21534      1.64611        -0.001297     -0.001124      0.000553
     -3.46481      6.19996      8.49453        -0.044845     -0.008582     -0.016216
      5.96459      6.21020     15.50987        -0.007853      0.007976     -0.006381
     -1.18225      2.07138      5.10257        -0.005968     -0.004105      0.004503
      8.07421      2.27732     12.06212        -0.075847      0.025772      0.007599
     -1.19134      2.08209     18.96427        -0.001436      0.000389      0.005418
      0.03418      5.50991      6.82210         0.002935     -0.015776      0.011683
      0.01770      5.47830     13.83406         0.003823     -0.014126     -0.007379
      0.01826      5.52165     20.68524        -0.000110     -0.001903      0.004013
      4.75187      2.85305      6.79273        -0.018729      0.007781     -0.003792
      4.74426      2.77302     13.77949        -0.005771     -0.002826      0.023506
      4.77432      2.78221     20.65950        -0.000602      0.001022      0.003343
      4.80116      2.76122      3.38078         0.000945     -0.004006      0.002453
      4.76821      2.72750     10.25667        -0.014474     -0.001900     -0.002964
      4.78878      2.75383     17.24774         0.003915     -0.005823      0.004697
      0.00226      5.56225      3.35840        -0.001856     -0.000911      0.005593
     -0.00039      5.57647     10.28583        -0.001599      0.008833     -0.001534
     -0.01033      5.52713     17.23386        -0.001928      0.002193      0.004818
      3.68791      0.27189      1.65668         0.001822      0.008142     -0.009199
      3.64317      0.25815      8.57026         0.026608      0.008601      0.003436
      3.66496      0.24394     15.48275         0.014053      0.038951      0.002185
      1.12050      8.05360      5.13890         0.002385      0.026870     -0.018575
      1.15866      8.00404     12.06019         0.037649     -0.009793      0.054717
      1.10930      8.03153     18.95300         0.002976      0.008545     -0.006209
      7.51594      3.06950      1.67135        -0.011226     -0.005431     -0.003895
      7.51926      3.06437      8.60073        -0.005587      0.009763      0.008429
      7.49027      3.05803     15.50620        -0.060623     -0.012501      0.011767
     -2.68729      5.22676      5.09294        -0.030088     -0.018897     -0.024122
     -2.74815      5.26864     12.02991        -0.004089      0.042640      0.051317
     -2.71657      5.22585     18.94430        -0.009699      0.001962     -0.011181
      3.16874      4.98535      1.67063         0.007285     -0.005368     -0.006619
      3.15963      4.98773      8.58127        -0.007096     -0.015425      0.035145
      3.15479      4.95926     15.50142         0.041918     -0.034966     -0.005010
      1.62807      3.31645      5.13567         0.006553     -0.028189     -0.007302
      1.56798      3.18795     12.05937        -0.049315     -0.064496      0.037322
      1.62491      3.31666     18.95047         0.004276     -0.008119     -0.003264
     -4.76934      8.24576      6.34361        -0.013726     -0.014871      0.005044
      0.16131      0.38288     13.01211         0.033469      0.169902     -0.056953
      0.00816      0.00845     20.14707         0.000114     -0.002189      0.008434
      0.01213      0.00713      2.88419        -0.002632     -0.003632      0.010297
      0.25329      0.62764     11.41005        -0.013149      0.098727     -0.029704
      4.77226      8.27128     16.69576        -0.001486     -0.001293     -0.008902
      4.40194      7.42573      9.62557         0.077377      0.223080      0.036497
 -----------------------------------------------------------------------------------
    total drift:                                0.001924      0.001643     -0.004216


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.37920142 eV

  energy  without entropy=     -941.37920142  energy(sigma->0) =     -941.37920142
 
 d Force = 0.3519668E-02[ 0.273E-02, 0.431E-02]  d Energy = 0.3523846E-02-0.418E-05
 d Force = 0.2998242E+00[ 0.295E+00, 0.305E+00]  d Ewald  = 0.2998257E+00-0.148E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.66530     -4.46657     -0.39968
     -4.46657    -51.63331     -0.71361
     -0.39968     -0.71361    -49.95178
  FORCES: max atom, RMS     0.238922    0.047692
  FORCE total and by dimension    0.550008    0.223080
  Stress total and by dimension   87.009929   51.633307
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.146E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.0536
 eigenvalue spectrum of G is  0.2413  5.8659


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61449.84 KBytes
  max/ min on nodes  :       5752.84       4783.93

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    9.83: real time    9.87


----------------------------------------- Iteration   32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1045418E-01  (-0.4212800E+00)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8791118 magnetization 

 Broyden mixing:
  rms(total) = 0.43892E-01    rms(broyden)= 0.43607E-01
  rms(prec ) = 0.44823E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.11223707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77120784
  PAW double counting   =    101757.44341039  -101753.82610815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.18079706
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.38965597 eV

  energy without entropy =     -941.38965597  energy(sigma->0) =     -941.38965597


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9411247E-02  (-0.1085449E-01)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8798702 magnetization 

 Broyden mixing:
  rms(total) = 0.21848E-01    rms(broyden)= 0.21781E-01
  rms(prec ) = 0.22894E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9195
  0.9195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.08291504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.76840687
  PAW double counting   =    101759.13355525  -101755.51909518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.21388720
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39906722 eV

  energy without entropy =     -941.39906722  energy(sigma->0) =     -941.39906722


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5066
 total energy-change (2. order) : 0.9173710E-03  (-0.3041358E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8794249 magnetization 

 Broyden mixing:
  rms(total) = 0.13811E-01    rms(broyden)= 0.13803E-01
  rms(prec ) = 0.14517E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6027
  1.0222  2.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.18071058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77523514
  PAW double counting   =    101758.61671505  -101755.00263817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12161937
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39814984 eV

  energy without entropy =     -941.39814984  energy(sigma->0) =     -941.39814984


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4213
 total energy-change (2. order) : 0.1609333E-03  (-0.2994351E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8786477 magnetization 

 Broyden mixing:
  rms(total) = 0.50643E-02    rms(broyden)= 0.50579E-02
  rms(prec ) = 0.53877E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3373
  2.1536  0.9292  0.9292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.26270453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78117095
  PAW double counting   =    101757.15036811  -101753.53453079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04716074
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39798891 eV

  energy without entropy =     -941.39798891  energy(sigma->0) =     -941.39798891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  6031
 total energy-change (2. order) : 0.9252437E-04  (-0.1625607E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8786709 magnetization 

 Broyden mixing:
  rms(total) = 0.21836E-02    rms(broyden)= 0.21829E-02
  rms(prec ) = 0.23171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3795
  2.2769  1.1487  1.1487  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.23620033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77923237
  PAW double counting   =    101756.91597931  -101753.29929468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07248113
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39789639 eV

  energy without entropy =     -941.39789639  energy(sigma->0) =     -941.39789639


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  6156
 total energy-change (2. order) : 0.1143519E-05  (-0.1051802E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8787887 magnetization 

 Broyden mixing:
  rms(total) = 0.98011E-03    rms(broyden)= 0.97841E-03
  rms(prec ) = 0.10533E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4337
  2.4639  1.0665  1.0665  1.2858  1.2858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.22085231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77807622
  PAW double counting   =    101756.53944217  -101752.92135625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08807316
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39789524 eV

  energy without entropy =     -941.39789524  energy(sigma->0) =     -941.39789524


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5676
 total energy-change (2. order) :-0.6050250E-06  (-0.3594652E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8786814 magnetization 

 Broyden mixing:
  rms(total) = 0.78298E-03    rms(broyden)= 0.78263E-03
  rms(prec ) = 0.83964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4439
  2.6442  1.9898  0.9962  0.9962  1.0184  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.22996002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77880737
  PAW double counting   =    101756.48754579  -101752.86884296
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08031412
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39789585 eV

  energy without entropy =     -941.39789585  energy(sigma->0) =     -941.39789585


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  4874
 total energy-change (2. order) : 0.1012333E-05  (-0.1157044E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8787076 magnetization 

 Broyden mixing:
  rms(total) = 0.11215E-03    rms(broyden)= 0.11155E-03
  rms(prec ) = 0.12957E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.6291  1.8807  1.0016  1.0016  1.1656  1.1656  0.9594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.22471387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77842801
  PAW double counting   =    101756.41083265  -101752.79132887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08598083
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39789484 eV

  energy without entropy =     -941.39789484  energy(sigma->0) =     -941.39789484


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   32(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.50: real time    0.50
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.86

 eigenvalue-minimisations  :  2505
 total energy-change (2. order) : 0.7559720E-07  (-0.1090409E-07)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8787076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55353240
  -Hartree energ DENC   =    -17300.22510399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77845105
  PAW double counting   =    101756.41906552  -101752.79939501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08578041
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39789476 eV

  energy without entropy =     -941.39789476  energy(sigma->0) =     -941.39789476


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2466       2 -71.5855       3 -71.5918       4 -71.3334       5 -71.8072
       6 -71.2521       7 -71.2322       8 -71.5665       9 -71.6391      10 -71.3664
      11 -71.7209      12 -71.2539      13 -71.2492      14 -71.4971      15 -71.6204
      16 -71.3081      17 -71.8040      18 -71.2480      19 -71.2975      20 -71.7968
      21 -71.3402      22 -71.2167      23 -71.6332      24 -71.4624      25 -71.3291
      26 -71.7383      27 -71.3342      28 -71.2047      29 -71.6815      30 -71.4797
      31 -71.2854      32 -71.9321      33 -71.3545      34 -71.2145      35 -71.6669
      36 -71.4783      37 -71.4529      38 -71.8092      39 -71.7897      40 -71.5683
      41 -72.0462      42 -71.5293      43 -71.4587      44 -71.7256      45 -71.8060
      46 -71.5684      47 -71.9994      48 -71.5345      49 -71.4636      50 -71.8141
      51 -71.7679      52 -71.5379      53 -72.1110      54 -71.5277      55 -71.4372
      56 -71.8042      57 -71.7228      58 -71.5207      59 -72.1603      60 -71.5075
      61 -71.4253      62 -71.7968      63 -71.7371      64 -71.5345      65 -72.0726
      66 -71.5060      67 -71.4363      68 -71.7180      69 -71.7475      70 -71.5269
      71 -72.1137      72 -71.5098      73 -70.9060      74 -71.1171      75 -71.1827
      76 -71.0301      77 -74.5729      78 -70.9701      79 -44.3232      80 -44.9191
      81 -44.5174      82 -44.4238      83 -45.1648      84 -44.3935      85 -44.3178
      86 -44.6030      87 -44.5717      88 -44.4390      89 -45.0340      90 -44.3851
      91 -44.3095      92 -44.6912      93 -44.5818      94 -44.4338      95 -45.1073
      96 -44.3773      97 -44.8763      98 -45.0050      99 -44.6561     100 -44.6866
     101 -45.0105     102 -44.5732     103 -44.6965     104 -45.1153     105 -44.8135
     106 -44.5811     107 -45.0115     108 -44.7371     109 -86.2754     110 -86.6420
     111 -86.5716     112 -86.3586     113 -86.8866     114 -86.3423     115 -86.2672
     116 -86.6442     117 -86.5912     118 -86.3793     119 -86.8200     120 -86.3411
     121 -86.2754     122 -86.5945     123 -86.5934     124 -86.3623     125 -86.9013
     126 -86.3459     127 -35.7590     128 -38.1652     129 -35.6856     130 -35.6389
     131 -37.9744     132 -35.8817     133 -35.8847
 
 
 
 E-fermi :   2.2845     XC(G=0): -10.0050     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2879      2.00000
      2     -36.2541      2.00000
      3     -36.2229      2.00000
      4     -36.1808      2.00000
      5     -36.1364      2.00000
      6     -36.1286      2.00000
      7     -36.1258      2.00000
      8     -36.0239      2.00000
      9     -35.9814      2.00000
     10     -35.9249      2.00000
     11     -35.8561      2.00000
     12     -35.8200      2.00000
     13     -35.8159      2.00000
     14     -35.8008      2.00000
     15     -35.7676      2.00000
     16     -35.7325      2.00000
     17     -35.7070      2.00000
     18     -35.7008      2.00000
     19     -35.6988      2.00000
     20     -35.6920      2.00000
     21     -35.6506      2.00000
     22     -35.5619      2.00000
     23     -35.5559      2.00000
     24     -35.5477      2.00000
     25     -35.5179      2.00000
     26     -35.5097      2.00000
     27     -35.5023      2.00000
     28     -35.4464      2.00000
     29     -35.4416      2.00000
     30     -35.4344      2.00000
     31     -19.2758      2.00000
     32     -18.6373      2.00000
     33     -18.5563      2.00000
     34     -18.4999      2.00000
     35     -18.3575      2.00000
     36     -18.3384      2.00000
     37     -18.3140      2.00000
     38     -18.2730      2.00000
     39     -18.2341      2.00000
     40     -18.2120      2.00000
     41     -18.1026      2.00000
     42     -18.0777      2.00000
     43     -18.0453      2.00000
     44     -18.0349      2.00000
     45     -18.0170      2.00000
     46     -18.0130      2.00000
     47     -17.9678      2.00000
     48     -17.8892      2.00000
     49     -17.8838      2.00000
     50     -17.6725      2.00000
     51     -17.5900      2.00000
     52     -17.5251      2.00000
     53     -17.4985      2.00000
     54     -17.4795      2.00000
     55     -17.4370      2.00000
     56     -17.4088      2.00000
     57     -17.3779      2.00000
     58     -17.3682      2.00000
     59     -17.3583      2.00000
     60     -17.3379      2.00000
     61     -17.2978      2.00000
     62     -17.2915      2.00000
     63     -17.2874      2.00000
     64     -17.2738      2.00000
     65     -17.2573      2.00000
     66     -17.2285      2.00000
     67     -17.2001      2.00000
     68     -17.1918      2.00000
     69     -17.1810      2.00000
     70     -17.1604      2.00000
     71     -17.1523      2.00000
     72     -17.1365      2.00000
     73     -17.1265      2.00000
     74     -17.1190      2.00000
     75     -17.0846      2.00000
     76     -17.0759      2.00000
     77     -17.0701      2.00000
     78     -17.0634      2.00000
     79     -17.0544      2.00000
     80     -17.0486      2.00000
     81     -17.0361      2.00000
     82     -17.0334      2.00000
     83     -17.0241      2.00000
     84     -17.0014      2.00000
     85     -16.9853      2.00000
     86     -16.9731      2.00000
     87     -16.9716      2.00000
     88     -16.9530      2.00000
     89     -16.9510      2.00000
     90     -16.9421      2.00000
     91     -16.9412      2.00000
     92     -16.9202      2.00000
     93     -16.9099      2.00000
     94     -16.9010      2.00000
     95     -16.8817      2.00000
     96     -16.8728      2.00000
     97     -16.8678      2.00000
     98     -16.8580      2.00000
     99     -16.8559      2.00000
    100     -16.8460      2.00000
    101     -16.8325      2.00000
    102     -16.8252      2.00000
    103     -16.8214      2.00000
    104     -16.8043      2.00000
    105     -16.7946      2.00000
    106     -16.7820      2.00000
    107     -16.7682      2.00000
    108     -16.7676      2.00000
    109     -16.7616      2.00000
    110     -16.7545      2.00000
    111     -16.7365      2.00000
    112     -16.7240      2.00000
    113     -16.7036      2.00000
    114     -16.6983      2.00000
    115     -16.6958      2.00000
    116     -16.6864      2.00000
    117     -16.6801      2.00000
    118     -16.6772      2.00000
    119     -16.6656      2.00000
    120     -16.6632      2.00000
    121     -16.6428      2.00000
    122     -16.6341      2.00000
    123     -16.6040      2.00000
    124     -16.6019      2.00000
    125     -16.5860      2.00000
    126     -16.5792      2.00000
    127     -16.5672      2.00000
    128     -16.5649      2.00000
    129     -16.5512      2.00000
    130     -16.5478      2.00000
    131     -16.5448      2.00000
    132     -16.4812      2.00000
    133     -16.4735      2.00000
    134     -16.4535      2.00000
    135     -16.4351      2.00000
    136     -16.4323      2.00000
    137     -16.4075      2.00000
    138     -16.3545      2.00000
    139     -16.3487      2.00000
    140     -15.7405      2.00000
    141     -15.6779      2.00000
    142     -15.6612      2.00000
    143     -15.6345      2.00000
    144     -15.5526      2.00000
    145     -15.5022      2.00000
    146     -15.4638      2.00000
    147     -15.4420      2.00000
    148     -15.4217      2.00000
    149     -15.3943      2.00000
    150     -15.3836      2.00000
    151     -15.3703      2.00000
    152     -15.3635      2.00000
    153     -15.3619      2.00000
    154     -15.3451      2.00000
    155     -15.3110      2.00000
    156     -15.2962      2.00000
    157     -15.2796      2.00000
    158     -15.2450      2.00000
    159     -15.2329      2.00000
    160     -15.2035      2.00000
    161     -15.1957      2.00000
    162     -15.1866      2.00000
    163     -15.1817      2.00000
    164     -15.1784      2.00000
    165     -15.1658      2.00000
    166     -15.1557      2.00000
    167     -15.1455      2.00000
    168     -15.1335      2.00000
    169     -15.1260      2.00000
    170     -15.0964      2.00000
    171     -15.0925      2.00000
    172     -15.0695      2.00000
    173     -15.0627      2.00000
    174     -15.0603      2.00000
    175     -15.0187      2.00000
    176     -14.9895      2.00000
    177     -14.9710      2.00000
    178     -14.9700      2.00000
    179     -14.9578      2.00000
    180     -14.9538      2.00000
    181     -14.9405      2.00000
    182     -14.9370      2.00000
    183     -14.9349      2.00000
    184     -14.9328      2.00000
    185     -14.8958      2.00000
    186     -14.8586      2.00000
    187     -14.8540      2.00000
    188     -14.8411      2.00000
    189     -14.8374      2.00000
    190     -14.8292      2.00000
    191     -14.7650      2.00000
    192     -14.7615      2.00000
    193     -14.7483      2.00000
    194     -14.7353      2.00000
    195     -14.7031      2.00000
    196     -14.5891      2.00000
    197     -14.5421      2.00000
    198     -14.4588      2.00000
    199      -7.1259      2.00000
    200      -5.5015      2.00000
    201      -5.2494      2.00000
    202      -5.1951      2.00000
    203      -5.1661      2.00000
    204      -5.1128      2.00000
    205      -4.9910      2.00000
    206      -4.9628      2.00000
    207      -4.9428      2.00000
    208      -4.9282      2.00000
    209      -4.9179      2.00000
    210      -4.8171      2.00000
    211      -4.7382      2.00000
    212      -4.7317      2.00000
    213      -4.6806      2.00000
    214      -4.6712      2.00000
    215      -4.6479      2.00000
    216      -4.5946      2.00000
    217      -4.5903      2.00000
    218      -3.6374      2.00000
    219      -3.3372      2.00000
    220      -3.3115      2.00000
    221      -3.2400      2.00000
    222      -3.1517      2.00000
    223      -3.0937      2.00000
    224      -3.0803      2.00000
    225      -3.0695      2.00000
    226      -3.0600      2.00000
    227      -3.0331      2.00000
    228      -2.9949      2.00000
    229      -2.9472      2.00000
    230      -2.9315      2.00000
    231      -2.9098      2.00000
    232      -2.8778      2.00000
    233      -2.8489      2.00000
    234      -2.8454      2.00000
    235      -2.8354      2.00000
    236      -2.8250      2.00000
    237      -2.8186      2.00000
    238      -2.8025      2.00000
    239      -2.7914      2.00000
    240      -2.7813      2.00000
    241      -2.7600      2.00000
    242      -2.7516      2.00000
    243      -2.7301      2.00000
    244      -2.7193      2.00000
    245      -2.6798      2.00000
    246      -2.6650      2.00000
    247      -2.6556      2.00000
    248      -2.6345      2.00000
    249      -2.6286      2.00000
    250      -2.6109      2.00000
    251      -2.6059      2.00000
    252      -2.5746      2.00000
    253      -2.5620      2.00000
    254      -2.5371      2.00000
    255      -2.5336      2.00000
    256      -2.5233      2.00000
    257      -2.4729      2.00000
    258      -2.4641      2.00000
    259      -2.4522      2.00000
    260      -2.4419      2.00000
    261      -2.3687      2.00000
    262      -2.3566      2.00000
    263      -2.3530      2.00000
    264      -2.3488      2.00000
    265      -2.3349      2.00000
    266      -2.3068      2.00000
    267      -2.2960      2.00000
    268      -2.2850      2.00000
    269      -2.2460      2.00000
    270      -2.2054      2.00000
    271      -2.1993      2.00000
    272      -2.1922      2.00000
    273      -2.1698      2.00000
    274      -2.1644      2.00000
    275      -2.1273      2.00000
    276      -1.9812      2.00000
    277      -1.7851      2.00000
    278      -1.6620      2.00000
    279      -1.3404      2.00000
    280      -1.2620      2.00000
    281      -1.0923      2.00000
    282      -1.0711      2.00000
    283      -1.0359      2.00000
    284      -1.0078      2.00000
    285      -0.9211      2.00000
    286      -0.8995      2.00000
    287      -0.8793      2.00000
    288      -0.8546      2.00000
    289      -0.8392      2.00000
    290      -0.8155      2.00000
    291      -0.7571      2.00000
    292      -0.7454      2.00000
    293      -0.7304      2.00000
    294      -0.7031      2.00000
    295      -0.6774      2.00000
    296      -0.6655      2.00000
    297      -0.6403      2.00000
    298      -0.6226      2.00000
    299      -0.6006      2.00000
    300      -0.5896      2.00000
    301      -0.5866      2.00000
    302      -0.5728      2.00000
    303      -0.5325      2.00000
    304      -0.5251      2.00000
    305      -0.5198      2.00000
    306      -0.5035      2.00000
    307      -0.4474      2.00000
    308      -0.4377      2.00000
    309      -0.4174      2.00000
    310      -0.4100      2.00000
    311      -0.4009      2.00000
    312      -0.3993      2.00000
    313      -0.3973      2.00000
    314      -0.3776      2.00000
    315      -0.3625      2.00000
    316      -0.3423      2.00000
    317      -0.3063      2.00000
    318      -0.2937      2.00000
    319      -0.2820      2.00000
    320      -0.2737      2.00000
    321      -0.2498      2.00000
    322      -0.2399      2.00000
    323      -0.2357      2.00000
    324      -0.2331      2.00000
    325      -0.1796      2.00000
    326      -0.1753      2.00000
    327      -0.1394      2.00000
    328      -0.1240      2.00000
    329      -0.1106      2.00000
    330      -0.0987      2.00000
    331      -0.0941      2.00000
    332      -0.0850      2.00000
    333      -0.0638      2.00000
    334      -0.0590      2.00000
    335      -0.0348      2.00000
    336       0.0036      2.00000
    337       0.0062      2.00000
    338       0.0286      2.00000
    339       0.0861      2.00000
    340       0.1081      2.00000
    341       0.1215      2.00000
    342       0.1244      2.00000
    343       0.1415      2.00000
    344       0.1553      2.00000
    345       0.1896      2.00000
    346       0.2117      2.00000
    347       0.2221      2.00000
    348       0.2380      2.00000
    349       0.2611      2.00000
    350       0.2653      2.00000
    351       0.2846      2.00000
    352       0.2879      2.00000
    353       0.3008      2.00000
    354       0.3148      2.00000
    355       0.3680      2.00000
    356       0.3695      2.00000
    357       0.4012      2.00000
    358       0.4103      2.00000
    359       0.4268      2.00000
    360       0.4297      2.00000
    361       0.4440      2.00000
    362       0.4493      2.00000
    363       0.5222      2.00000
    364       0.5244      2.00000
    365       0.5659      2.00000
    366       0.6451      2.00000
    367       0.6484      2.00000
    368       0.7726      2.00000
    369       0.7918      2.00000
    370       0.8700      2.00000
    371       0.8953      2.00000
    372       0.9024      2.00000
    373       0.9549      2.00000
    374       0.9902      2.00000
    375       1.0090      2.00000
    376       1.0217      2.00000
    377       1.0439      2.00000
    378       1.0514      2.00000
    379       1.0795      2.00000
    380       1.0942      2.00000
    381       1.1188      2.00000
    382       1.1224      2.00000
    383       1.1322      2.00000
    384       1.1525      2.00000
    385       1.1696      2.00000
    386       1.1772      2.00000
    387       1.2025      2.00000
    388       1.2200      2.00000
    389       1.2411      2.00000
    390       1.2492      2.00000
    391       1.2547      2.00000
    392       1.2704      2.00000
    393       1.2841      2.00000
    394       1.2996      2.00000
    395       1.3301      2.00000
    396       1.3473      2.00000
    397       1.3652      2.00000
    398       1.4016      2.00000
    399       1.4306      2.00000
    400       1.4407      2.00000
    401       1.4434      2.00000
    402       1.4576      2.00000
    403       1.4692      2.00000
    404       1.4742      2.00000
    405       1.4776      2.00000
    406       1.4977      2.00000
    407       1.5062      2.00000
    408       1.5506      2.00000
    409       1.5598      2.00000
    410       1.5712      2.00000
    411       1.5736      2.00000
    412       1.5864      2.00000
    413       1.5975      2.00000
    414       1.6003      2.00000
    415       1.6481      2.00000
    416       1.6554      2.00000
    417       1.6666      2.00000
    418       1.6929      2.00000
    419       1.7132      2.00000
    420       1.7378      2.00000
    421       1.7508      2.00000
    422       1.7775      2.00000
    423       1.7932      2.00000
    424       1.8168      2.00000
    425       1.8242      2.00000
    426       1.8782      2.00000
    427       1.9086      2.00000
    428       1.9117      2.00000
    429       1.9192      2.00000
    430       1.9874      2.00000
    431       1.9903      2.00000
    432       2.0050      2.00000
    433       6.7734      0.00000
    434       7.5576      0.00000
    435       7.7170      0.00000
    436       8.0881      0.00000
    437       8.1455      0.00000
    438       8.1587      0.00000
    439       8.2004      0.00000
    440       8.4013      0.00000
    441       8.4369      0.00000
    442       8.4856      0.00000
    443       8.5349      0.00000
    444       8.5515      0.00000
    445       8.5572      0.00000
    446       8.5747      0.00000
    447       8.5811      0.00000
    448       8.6140      0.00000
    449       8.6372      0.00000
    450       8.6766      0.00000
    451       8.7038      0.00000
    452       8.7349      0.00000
    453       8.7563      0.00000
    454       8.7649      0.00000
    455       8.8342      0.00000
    456       8.8475      0.00000
    457       8.8766      0.00000
    458       8.9085      0.00000
    459       8.9177      0.00000
    460       8.9327      0.00000
    461       8.9372      0.00000
    462       8.9489      0.00000
    463       8.9643      0.00000
    464       8.9758      0.00000
    465       8.9939      0.00000
    466       9.0084      0.00000
    467       9.0253      0.00000
    468       9.0536      0.00000
    469       9.0821      0.00000
    470       9.1321      0.00000
    471       9.1482      0.00000
    472       9.1600      0.00000
    473       9.1824      0.00000
    474       9.2025      0.00000
    475       9.2174      0.00000
    476       9.2340      0.00000
    477       9.2570      0.00000
    478       9.2673      0.00000
    479       9.2818      0.00000
    480       9.2916      0.00000
    481       9.2991      0.00000
    482       9.3125      0.00000
    483       9.3172      0.00000
    484       9.3350      0.00000
    485       9.3608      0.00000
    486       9.3774      0.00000
    487       9.4034      0.00000
    488       9.4382      0.00000
    489       9.4425      0.00000
    490       9.4570      0.00000
    491       9.4582      0.00000
    492       9.4792      0.00000
    493       9.4849      0.00000
    494       9.4989      0.00000
    495       9.5084      0.00000
    496       9.5208      0.00000
    497       9.5270      0.00000
    498       9.5432      0.00000
    499       9.5827      0.00000
    500       9.5929      0.00000
    501       9.6006      0.00000
    502       9.6237      0.00000
    503       9.6308      0.00000
    504       9.6440      0.00000
    505       9.6537      0.00000
    506       9.6742      0.00000
    507       9.6790      0.00000
    508       9.6994      0.00000
    509       9.7054      0.00000
    510       9.7311      0.00000
    511       9.7460      0.00000
    512       9.7548      0.00000
    513       9.7655      0.00000
    514       9.7703      0.00000
    515       9.7920      0.00000
    516       9.8083      0.00000
    517       9.8155      0.00000
    518       9.8346      0.00000
    519       9.8452      0.00000
    520       9.8532      0.00000
    521       9.8850      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2879      2.00000
      2     -36.2541      2.00000
      3     -36.2229      2.00000
      4     -36.1808      2.00000
      5     -36.1364      2.00000
      6     -36.1286      2.00000
      7     -36.1258      2.00000
      8     -36.0239      2.00000
      9     -35.9814      2.00000
     10     -35.9249      2.00000
     11     -35.8561      2.00000
     12     -35.8199      2.00000
     13     -35.8159      2.00000
     14     -35.8008      2.00000
     15     -35.7676      2.00000
     16     -35.7325      2.00000
     17     -35.7070      2.00000
     18     -35.7008      2.00000
     19     -35.6988      2.00000
     20     -35.6920      2.00000
     21     -35.6505      2.00000
     22     -35.5619      2.00000
     23     -35.5559      2.00000
     24     -35.5477      2.00000
     25     -35.5179      2.00000
     26     -35.5097      2.00000
     27     -35.5023      2.00000
     28     -35.4464      2.00000
     29     -35.4416      2.00000
     30     -35.4344      2.00000
     31     -19.2842      2.00000
     32     -18.6634      2.00000
     33     -18.5194      2.00000
     34     -18.4689      2.00000
     35     -18.3878      2.00000
     36     -18.3348      2.00000
     37     -18.3176      2.00000
     38     -18.2700      2.00000
     39     -18.2283      2.00000
     40     -18.1896      2.00000
     41     -18.1169      2.00000
     42     -18.0997      2.00000
     43     -18.0554      2.00000
     44     -18.0374      2.00000
     45     -18.0120      2.00000
     46     -17.9975      2.00000
     47     -17.9765      2.00000
     48     -17.9087      2.00000
     49     -17.8569      2.00000
     50     -17.6337      2.00000
     51     -17.6083      2.00000
     52     -17.5403      2.00000
     53     -17.4757      2.00000
     54     -17.4617      2.00000
     55     -17.4499      2.00000
     56     -17.4272      2.00000
     57     -17.3884      2.00000
     58     -17.3631      2.00000
     59     -17.3372      2.00000
     60     -17.3222      2.00000
     61     -17.3115      2.00000
     62     -17.3011      2.00000
     63     -17.2842      2.00000
     64     -17.2560      2.00000
     65     -17.2390      2.00000
     66     -17.2153      2.00000
     67     -17.2079      2.00000
     68     -17.1907      2.00000
     69     -17.1857      2.00000
     70     -17.1729      2.00000
     71     -17.1652      2.00000
     72     -17.1478      2.00000
     73     -17.1236      2.00000
     74     -17.1116      2.00000
     75     -17.0972      2.00000
     76     -17.0925      2.00000
     77     -17.0777      2.00000
     78     -17.0651      2.00000
     79     -17.0587      2.00000
     80     -17.0480      2.00000
     81     -17.0367      2.00000
     82     -17.0242      2.00000
     83     -17.0206      2.00000
     84     -17.0142      2.00000
     85     -16.9898      2.00000
     86     -16.9803      2.00000
     87     -16.9758      2.00000
     88     -16.9597      2.00000
     89     -16.9547      2.00000
     90     -16.9392      2.00000
     91     -16.9355      2.00000
     92     -16.9254      2.00000
     93     -16.9141      2.00000
     94     -16.8921      2.00000
     95     -16.8894      2.00000
     96     -16.8809      2.00000
     97     -16.8711      2.00000
     98     -16.8575      2.00000
     99     -16.8545      2.00000
    100     -16.8437      2.00000
    101     -16.8258      2.00000
    102     -16.8168      2.00000
    103     -16.8130      2.00000
    104     -16.8005      2.00000
    105     -16.7903      2.00000
    106     -16.7796      2.00000
    107     -16.7704      2.00000
    108     -16.7675      2.00000
    109     -16.7532      2.00000
    110     -16.7453      2.00000
    111     -16.7400      2.00000
    112     -16.7248      2.00000
    113     -16.7190      2.00000
    114     -16.7089      2.00000
    115     -16.7042      2.00000
    116     -16.7006      2.00000
    117     -16.6894      2.00000
    118     -16.6787      2.00000
    119     -16.6640      2.00000
    120     -16.6418      2.00000
    121     -16.6315      2.00000
    122     -16.6238      2.00000
    123     -16.6058      2.00000
    124     -16.5914      2.00000
    125     -16.5890      2.00000
    126     -16.5836      2.00000
    127     -16.5771      2.00000
    128     -16.5620      2.00000
    129     -16.5512      2.00000
    130     -16.5495      2.00000
    131     -16.5370      2.00000
    132     -16.4993      2.00000
    133     -16.4756      2.00000
    134     -16.4481      2.00000
    135     -16.4389      2.00000
    136     -16.4128      2.00000
    137     -16.4010      2.00000
    138     -16.3703      2.00000
    139     -16.3466      2.00000
    140     -15.7469      2.00000
    141     -15.6833      2.00000
    142     -15.6450      2.00000
    143     -15.6154      2.00000
    144     -15.5395      2.00000
    145     -15.4962      2.00000
    146     -15.4789      2.00000
    147     -15.4587      2.00000
    148     -15.4330      2.00000
    149     -15.4065      2.00000
    150     -15.3808      2.00000
    151     -15.3711      2.00000
    152     -15.3625      2.00000
    153     -15.3499      2.00000
    154     -15.3326      2.00000
    155     -15.3100      2.00000
    156     -15.2968      2.00000
    157     -15.2869      2.00000
    158     -15.2448      2.00000
    159     -15.2279      2.00000
    160     -15.2192      2.00000
    161     -15.2087      2.00000
    162     -15.1969      2.00000
    163     -15.1877      2.00000
    164     -15.1788      2.00000
    165     -15.1745      2.00000
    166     -15.1671      2.00000
    167     -15.1484      2.00000
    168     -15.1383      2.00000
    169     -15.1183      2.00000
    170     -15.0952      2.00000
    171     -15.0768      2.00000
    172     -15.0743      2.00000
    173     -15.0547      2.00000
    174     -15.0437      2.00000
    175     -15.0341      2.00000
    176     -15.0174      2.00000
    177     -15.0066      2.00000
    178     -14.9872      2.00000
    179     -14.9784      2.00000
    180     -14.9598      2.00000
    181     -14.9325      2.00000
    182     -14.9210      2.00000
    183     -14.9180      2.00000
    184     -14.8985      2.00000
    185     -14.8854      2.00000
    186     -14.8685      2.00000
    187     -14.8571      2.00000
    188     -14.8452      2.00000
    189     -14.8265      2.00000
    190     -14.8000      2.00000
    191     -14.7730      2.00000
    192     -14.7605      2.00000
    193     -14.7399      2.00000
    194     -14.7236      2.00000
    195     -14.6853      2.00000
    196     -14.5797      2.00000
    197     -14.5306      2.00000
    198     -14.4621      2.00000
    199      -7.1263      2.00000
    200      -5.4184      2.00000
    201      -5.2999      2.00000
    202      -5.2154      2.00000
    203      -5.0970      2.00000
    204      -5.0727      2.00000
    205      -5.0024      2.00000
    206      -4.9808      2.00000
    207      -4.9628      2.00000
    208      -4.9344      2.00000
    209      -4.8828      2.00000
    210      -4.8029      2.00000
    211      -4.7945      2.00000
    212      -4.7498      2.00000
    213      -4.7042      2.00000
    214      -4.6795      2.00000
    215      -4.6623      2.00000
    216      -4.6059      2.00000
    217      -4.5390      2.00000
    218      -3.7674      2.00000
    219      -3.4221      2.00000
    220      -3.3938      2.00000
    221      -3.2770      2.00000
    222      -3.1990      2.00000
    223      -3.1368      2.00000
    224      -3.1101      2.00000
    225      -3.0953      2.00000
    226      -3.0735      2.00000
    227      -3.0542      2.00000
    228      -3.0138      2.00000
    229      -2.9870      2.00000
    230      -2.9633      2.00000
    231      -2.9583      2.00000
    232      -2.9300      2.00000
    233      -2.9238      2.00000
    234      -2.9011      2.00000
    235      -2.8598      2.00000
    236      -2.8042      2.00000
    237      -2.7900      2.00000
    238      -2.7758      2.00000
    239      -2.7716      2.00000
    240      -2.7565      2.00000
    241      -2.7356      2.00000
    242      -2.7326      2.00000
    243      -2.7202      2.00000
    244      -2.6987      2.00000
    245      -2.6869      2.00000
    246      -2.6699      2.00000
    247      -2.6520      2.00000
    248      -2.6357      2.00000
    249      -2.6279      2.00000
    250      -2.5915      2.00000
    251      -2.5892      2.00000
    252      -2.5749      2.00000
    253      -2.5617      2.00000
    254      -2.5411      2.00000
    255      -2.5154      2.00000
    256      -2.4942      2.00000
    257      -2.4827      2.00000
    258      -2.4550      2.00000
    259      -2.4465      2.00000
    260      -2.4049      2.00000
    261      -2.3830      2.00000
    262      -2.3717      2.00000
    263      -2.3447      2.00000
    264      -2.3341      2.00000
    265      -2.2833      2.00000
    266      -2.2702      2.00000
    267      -2.2365      2.00000
    268      -2.2229      2.00000
    269      -2.1968      2.00000
    270      -2.1773      2.00000
    271      -2.1591      2.00000
    272      -2.1420      2.00000
    273      -2.1214      2.00000
    274      -2.0905      2.00000
    275      -2.0523      2.00000
    276      -1.9753      2.00000
    277      -1.7901      2.00000
    278      -1.6568      2.00000
    279      -1.2016      2.00000
    280      -1.1447      2.00000
    281      -1.0750      2.00000
    282      -1.0581      2.00000
    283      -0.9786      2.00000
    284      -0.9712      2.00000
    285      -0.9495      2.00000
    286      -0.8626      2.00000
    287      -0.8401      2.00000
    288      -0.8236      2.00000
    289      -0.7946      2.00000
    290      -0.7779      2.00000
    291      -0.7493      2.00000
    292      -0.7354      2.00000
    293      -0.7216      2.00000
    294      -0.7045      2.00000
    295      -0.6916      2.00000
    296      -0.6722      2.00000
    297      -0.6563      2.00000
    298      -0.6418      2.00000
    299      -0.6117      2.00000
    300      -0.6061      2.00000
    301      -0.5965      2.00000
    302      -0.5634      2.00000
    303      -0.5497      2.00000
    304      -0.5406      2.00000
    305      -0.4999      2.00000
    306      -0.4908      2.00000
    307      -0.4692      2.00000
    308      -0.4541      2.00000
    309      -0.4392      2.00000
    310      -0.4232      2.00000
    311      -0.3927      2.00000
    312      -0.3704      2.00000
    313      -0.3637      2.00000
    314      -0.3558      2.00000
    315      -0.3429      2.00000
    316      -0.3331      2.00000
    317      -0.3055      2.00000
    318      -0.2997      2.00000
    319      -0.2904      2.00000
    320      -0.2850      2.00000
    321      -0.2605      2.00000
    322      -0.2361      2.00000
    323      -0.2255      2.00000
    324      -0.2242      2.00000
    325      -0.2098      2.00000
    326      -0.1938      2.00000
    327      -0.1781      2.00000
    328      -0.1502      2.00000
    329      -0.1460      2.00000
    330      -0.1270      2.00000
    331      -0.1186      2.00000
    332      -0.1085      2.00000
    333      -0.0704      2.00000
    334      -0.0611      2.00000
    335      -0.0466      2.00000
    336      -0.0047      2.00000
    337       0.0120      2.00000
    338       0.0162      2.00000
    339       0.0425      2.00000
    340       0.0489      2.00000
    341       0.0651      2.00000
    342       0.0869      2.00000
    343       0.0984      2.00000
    344       0.1257      2.00000
    345       0.1576      2.00000
    346       0.1722      2.00000
    347       0.2005      2.00000
    348       0.2186      2.00000
    349       0.2327      2.00000
    350       0.2452      2.00000
    351       0.2550      2.00000
    352       0.2816      2.00000
    353       0.3023      2.00000
    354       0.3337      2.00000
    355       0.3455      2.00000
    356       0.3759      2.00000
    357       0.4112      2.00000
    358       0.4264      2.00000
    359       0.4581      2.00000
    360       0.4727      2.00000
    361       0.4881      2.00000
    362       0.5301      2.00000
    363       0.5516      2.00000
    364       0.5627      2.00000
    365       0.6467      2.00000
    366       0.6774      2.00000
    367       0.6972      2.00000
    368       0.7180      2.00000
    369       0.7351      2.00000
    370       0.7997      2.00000
    371       0.8601      2.00000
    372       0.8997      2.00000
    373       0.9478      2.00000
    374       0.9743      2.00000
    375       0.9981      2.00000
    376       1.0317      2.00000
    377       1.0694      2.00000
    378       1.0853      2.00000
    379       1.1023      2.00000
    380       1.1116      2.00000
    381       1.1304      2.00000
    382       1.1615      2.00000
    383       1.1699      2.00000
    384       1.1713      2.00000
    385       1.2128      2.00000
    386       1.2254      2.00000
    387       1.2349      2.00000
    388       1.2504      2.00000
    389       1.2553      2.00000
    390       1.2612      2.00000
    391       1.2886      2.00000
    392       1.2949      2.00000
    393       1.3096      2.00000
    394       1.3149      2.00000
    395       1.3358      2.00000
    396       1.3555      2.00000
    397       1.3677      2.00000
    398       1.3925      2.00000
    399       1.3978      2.00000
    400       1.4148      2.00000
    401       1.4341      2.00000
    402       1.4408      2.00000
    403       1.4626      2.00000
    404       1.4711      2.00000
    405       1.4756      2.00000
    406       1.4914      2.00000
    407       1.5053      2.00000
    408       1.5127      2.00000
    409       1.5169      2.00000
    410       1.5402      2.00000
    411       1.5525      2.00000
    412       1.5699      2.00000
    413       1.5922      2.00000
    414       1.6019      2.00000
    415       1.6166      2.00000
    416       1.6240      2.00000
    417       1.6456      2.00000
    418       1.6574      2.00000
    419       1.6893      2.00000
    420       1.7034      2.00000
    421       1.7144      2.00000
    422       1.7387      2.00000
    423       1.7642      2.00000
    424       1.7785      2.00000
    425       1.7933      2.00000
    426       1.8102      2.00000
    427       1.8344      2.00000
    428       1.8776      2.00000
    429       1.9309      2.00000
    430       1.9627      2.00000
    431       1.9917      2.00000
    432       2.0412      2.00000
    433       7.1632      0.00000
    434       7.9183      0.00000
    435       7.9792      0.00000
    436       8.0701      0.00000
    437       8.1062      0.00000
    438       8.1790      0.00000
    439       8.2437      0.00000
    440       8.2924      0.00000
    441       8.3812      0.00000
    442       8.4567      0.00000
    443       8.4790      0.00000
    444       8.4968      0.00000
    445       8.5406      0.00000
    446       8.5656      0.00000
    447       8.5948      0.00000
    448       8.6036      0.00000
    449       8.6481      0.00000
    450       8.6846      0.00000
    451       8.7105      0.00000
    452       8.7269      0.00000
    453       8.7556      0.00000
    454       8.7973      0.00000
    455       8.8190      0.00000
    456       8.8304      0.00000
    457       8.8605      0.00000
    458       8.8777      0.00000
    459       8.9002      0.00000
    460       8.9107      0.00000
    461       8.9437      0.00000
    462       8.9745      0.00000
    463       9.0015      0.00000
    464       9.0145      0.00000
    465       9.0229      0.00000
    466       9.0308      0.00000
    467       9.0869      0.00000
    468       9.0896      0.00000
    469       9.1160      0.00000
    470       9.1277      0.00000
    471       9.1466      0.00000
    472       9.1670      0.00000
    473       9.1801      0.00000
    474       9.1971      0.00000
    475       9.2020      0.00000
    476       9.2186      0.00000
    477       9.2281      0.00000
    478       9.2559      0.00000
    479       9.2657      0.00000
    480       9.2740      0.00000
    481       9.2908      0.00000
    482       9.3114      0.00000
    483       9.3198      0.00000
    484       9.3346      0.00000
    485       9.3612      0.00000
    486       9.3676      0.00000
    487       9.3826      0.00000
    488       9.3981      0.00000
    489       9.3993      0.00000
    490       9.4097      0.00000
    491       9.4178      0.00000
    492       9.4414      0.00000
    493       9.4583      0.00000
    494       9.4639      0.00000
    495       9.4871      0.00000
    496       9.5157      0.00000
    497       9.5220      0.00000
    498       9.5383      0.00000
    499       9.5472      0.00000
    500       9.5609      0.00000
    501       9.5712      0.00000
    502       9.5909      0.00000
    503       9.6051      0.00000
    504       9.6082      0.00000
    505       9.6146      0.00000
    506       9.6398      0.00000
    507       9.6499      0.00000
    508       9.6671      0.00000
    509       9.6787      0.00000
    510       9.6894      0.00000
    511       9.7026      0.00000
    512       9.7146      0.00000
    513       9.7276      0.00000
    514       9.7337      0.00000
    515       9.7650      0.00000
    516       9.7715      0.00000
    517       9.7983      0.00000
    518       9.8190      0.00000
    519       9.8253      0.00000
    520       9.8305      0.00000
    521       9.8477      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2879      2.00000
      2     -36.2541      2.00000
      3     -36.2229      2.00000
      4     -36.1808      2.00000
      5     -36.1364      2.00000
      6     -36.1286      2.00000
      7     -36.1258      2.00000
      8     -36.0239      2.00000
      9     -35.9814      2.00000
     10     -35.9249      2.00000
     11     -35.8561      2.00000
     12     -35.8199      2.00000
     13     -35.8160      2.00000
     14     -35.8008      2.00000
     15     -35.7676      2.00000
     16     -35.7325      2.00000
     17     -35.7070      2.00000
     18     -35.7008      2.00000
     19     -35.6988      2.00000
     20     -35.6920      2.00000
     21     -35.6505      2.00000
     22     -35.5619      2.00000
     23     -35.5559      2.00000
     24     -35.5477      2.00000
     25     -35.5179      2.00000
     26     -35.5097      2.00000
     27     -35.5023      2.00000
     28     -35.4464      2.00000
     29     -35.4416      2.00000
     30     -35.4344      2.00000
     31     -19.2833      2.00000
     32     -18.6578      2.00000
     33     -18.5485      2.00000
     34     -18.4482      2.00000
     35     -18.3740      2.00000
     36     -18.3426      2.00000
     37     -18.3361      2.00000
     38     -18.2531      2.00000
     39     -18.2319      2.00000
     40     -18.1899      2.00000
     41     -18.1243      2.00000
     42     -18.1000      2.00000
     43     -18.0480      2.00000
     44     -18.0304      2.00000
     45     -18.0134      2.00000
     46     -17.9926      2.00000
     47     -17.9802      2.00000
     48     -17.9206      2.00000
     49     -17.8519      2.00000
     50     -17.6246      2.00000
     51     -17.6064      2.00000
     52     -17.5400      2.00000
     53     -17.4705      2.00000
     54     -17.4637      2.00000
     55     -17.4423      2.00000
     56     -17.4282      2.00000
     57     -17.3902      2.00000
     58     -17.3738      2.00000
     59     -17.3382      2.00000
     60     -17.3230      2.00000
     61     -17.3123      2.00000
     62     -17.3062      2.00000
     63     -17.2736      2.00000
     64     -17.2588      2.00000
     65     -17.2423      2.00000
     66     -17.2218      2.00000
     67     -17.2050      2.00000
     68     -17.1966      2.00000
     69     -17.1887      2.00000
     70     -17.1811      2.00000
     71     -17.1667      2.00000
     72     -17.1341      2.00000
     73     -17.1182      2.00000
     74     -17.1016      2.00000
     75     -17.0981      2.00000
     76     -17.0905      2.00000
     77     -17.0780      2.00000
     78     -17.0686      2.00000
     79     -17.0616      2.00000
     80     -17.0493      2.00000
     81     -17.0413      2.00000
     82     -17.0241      2.00000
     83     -17.0126      2.00000
     84     -17.0082      2.00000
     85     -16.9924      2.00000
     86     -16.9821      2.00000
     87     -16.9795      2.00000
     88     -16.9706      2.00000
     89     -16.9599      2.00000
     90     -16.9553      2.00000
     91     -16.9398      2.00000
     92     -16.9280      2.00000
     93     -16.9007      2.00000
     94     -16.8865      2.00000
     95     -16.8827      2.00000
     96     -16.8774      2.00000
     97     -16.8678      2.00000
     98     -16.8581      2.00000
     99     -16.8475      2.00000
    100     -16.8385      2.00000
    101     -16.8293      2.00000
    102     -16.8174      2.00000
    103     -16.8051      2.00000
    104     -16.8008      2.00000
    105     -16.7924      2.00000
    106     -16.7837      2.00000
    107     -16.7793      2.00000
    108     -16.7646      2.00000
    109     -16.7577      2.00000
    110     -16.7532      2.00000
    111     -16.7452      2.00000
    112     -16.7352      2.00000
    113     -16.7147      2.00000
    114     -16.7062      2.00000
    115     -16.7050      2.00000
    116     -16.7002      2.00000
    117     -16.6880      2.00000
    118     -16.6707      2.00000
    119     -16.6617      2.00000
    120     -16.6389      2.00000
    121     -16.6315      2.00000
    122     -16.6242      2.00000
    123     -16.6058      2.00000
    124     -16.5935      2.00000
    125     -16.5875      2.00000
    126     -16.5811      2.00000
    127     -16.5759      2.00000
    128     -16.5609      2.00000
    129     -16.5527      2.00000
    130     -16.5483      2.00000
    131     -16.5354      2.00000
    132     -16.4979      2.00000
    133     -16.4763      2.00000
    134     -16.4518      2.00000
    135     -16.4394      2.00000
    136     -16.4089      2.00000
    137     -16.4012      2.00000
    138     -16.3748      2.00000
    139     -16.3438      2.00000
    140     -15.7288      2.00000
    141     -15.6886      2.00000
    142     -15.6275      2.00000
    143     -15.6253      2.00000
    144     -15.5408      2.00000
    145     -15.5038      2.00000
    146     -15.4944      2.00000
    147     -15.4533      2.00000
    148     -15.4242      2.00000
    149     -15.4022      2.00000
    150     -15.3879      2.00000
    151     -15.3763      2.00000
    152     -15.3679      2.00000
    153     -15.3498      2.00000
    154     -15.3313      2.00000
    155     -15.3196      2.00000
    156     -15.2947      2.00000
    157     -15.2809      2.00000
    158     -15.2469      2.00000
    159     -15.2361      2.00000
    160     -15.2194      2.00000
    161     -15.1997      2.00000
    162     -15.1937      2.00000
    163     -15.1829      2.00000
    164     -15.1806      2.00000
    165     -15.1740      2.00000
    166     -15.1621      2.00000
    167     -15.1550      2.00000
    168     -15.1393      2.00000
    169     -15.1136      2.00000
    170     -15.1002      2.00000
    171     -15.0880      2.00000
    172     -15.0711      2.00000
    173     -15.0549      2.00000
    174     -15.0467      2.00000
    175     -15.0307      2.00000
    176     -15.0085      2.00000
    177     -14.9996      2.00000
    178     -14.9906      2.00000
    179     -14.9756      2.00000
    180     -14.9568      2.00000
    181     -14.9366      2.00000
    182     -14.9244      2.00000
    183     -14.9114      2.00000
    184     -14.9008      2.00000
    185     -14.8923      2.00000
    186     -14.8664      2.00000
    187     -14.8575      2.00000
    188     -14.8422      2.00000
    189     -14.8332      2.00000
    190     -14.7940      2.00000
    191     -14.7699      2.00000
    192     -14.7642      2.00000
    193     -14.7407      2.00000
    194     -14.7232      2.00000
    195     -14.6859      2.00000
    196     -14.5804      2.00000
    197     -14.5303      2.00000
    198     -14.4621      2.00000
    199      -7.1261      2.00000
    200      -5.3952      2.00000
    201      -5.2904      2.00000
    202      -5.2574      2.00000
    203      -5.1048      2.00000
    204      -5.0664      2.00000
    205      -5.0069      2.00000
    206      -4.9670      2.00000
    207      -4.9547      2.00000
    208      -4.9402      2.00000
    209      -4.8856      2.00000
    210      -4.8033      2.00000
    211      -4.7929      2.00000
    212      -4.7477      2.00000
    213      -4.6995      2.00000
    214      -4.6774      2.00000
    215      -4.6660      2.00000
    216      -4.6087      2.00000
    217      -4.5394      2.00000
    218      -3.6927      2.00000
    219      -3.4952      2.00000
    220      -3.3795      2.00000
    221      -3.2677      2.00000
    222      -3.2402      2.00000
    223      -3.1366      2.00000
    224      -3.1232      2.00000
    225      -3.0943      2.00000
    226      -3.0643      2.00000
    227      -3.0465      2.00000
    228      -3.0116      2.00000
    229      -2.9909      2.00000
    230      -2.9699      2.00000
    231      -2.9682      2.00000
    232      -2.9603      2.00000
    233      -2.9112      2.00000
    234      -2.8940      2.00000
    235      -2.8781      2.00000
    236      -2.8002      2.00000
    237      -2.7972      2.00000
    238      -2.7846      2.00000
    239      -2.7483      2.00000
    240      -2.7443      2.00000
    241      -2.7270      2.00000
    242      -2.7189      2.00000
    243      -2.7126      2.00000
    244      -2.7018      2.00000
    245      -2.6912      2.00000
    246      -2.6810      2.00000
    247      -2.6613      2.00000
    248      -2.6460      2.00000
    249      -2.6221      2.00000
    250      -2.6066      2.00000
    251      -2.5935      2.00000
    252      -2.5597      2.00000
    253      -2.5496      2.00000
    254      -2.5451      2.00000
    255      -2.5162      2.00000
    256      -2.4981      2.00000
    257      -2.4779      2.00000
    258      -2.4530      2.00000
    259      -2.4438      2.00000
    260      -2.4003      2.00000
    261      -2.3895      2.00000
    262      -2.3764      2.00000
    263      -2.3378      2.00000
    264      -2.3352      2.00000
    265      -2.2957      2.00000
    266      -2.2728      2.00000
    267      -2.2268      2.00000
    268      -2.2172      2.00000
    269      -2.1879      2.00000
    270      -2.1788      2.00000
    271      -2.1544      2.00000
    272      -2.1325      2.00000
    273      -2.1160      2.00000
    274      -2.0912      2.00000
    275      -2.0534      2.00000
    276      -1.9755      2.00000
    277      -1.7751      2.00000
    278      -1.6563      2.00000
    279      -1.1974      2.00000
    280      -1.1512      2.00000
    281      -1.0814      2.00000
    282      -1.0616      2.00000
    283      -0.9925      2.00000
    284      -0.9521      2.00000
    285      -0.9322      2.00000
    286      -0.8932      2.00000
    287      -0.8515      2.00000
    288      -0.8190      2.00000
    289      -0.7943      2.00000
    290      -0.7776      2.00000
    291      -0.7437      2.00000
    292      -0.7285      2.00000
    293      -0.7190      2.00000
    294      -0.7086      2.00000
    295      -0.6834      2.00000
    296      -0.6619      2.00000
    297      -0.6477      2.00000
    298      -0.6391      2.00000
    299      -0.6284      2.00000
    300      -0.6155      2.00000
    301      -0.5855      2.00000
    302      -0.5617      2.00000
    303      -0.5410      2.00000
    304      -0.5350      2.00000
    305      -0.5305      2.00000
    306      -0.4862      2.00000
    307      -0.4741      2.00000
    308      -0.4616      2.00000
    309      -0.4437      2.00000
    310      -0.4283      2.00000
    311      -0.3929      2.00000
    312      -0.3898      2.00000
    313      -0.3694      2.00000
    314      -0.3569      2.00000
    315      -0.3398      2.00000
    316      -0.3201      2.00000
    317      -0.3104      2.00000
    318      -0.2969      2.00000
    319      -0.2885      2.00000
    320      -0.2670      2.00000
    321      -0.2622      2.00000
    322      -0.2334      2.00000
    323      -0.2321      2.00000
    324      -0.2244      2.00000
    325      -0.2067      2.00000
    326      -0.2005      2.00000
    327      -0.1728      2.00000
    328      -0.1539      2.00000
    329      -0.1405      2.00000
    330      -0.1293      2.00000
    331      -0.1138      2.00000
    332      -0.0974      2.00000
    333      -0.0687      2.00000
    334      -0.0568      2.00000
    335      -0.0290      2.00000
    336      -0.0086      2.00000
    337      -0.0023      2.00000
    338       0.0137      2.00000
    339       0.0361      2.00000
    340       0.0515      2.00000
    341       0.0642      2.00000
    342       0.0757      2.00000
    343       0.0925      2.00000
    344       0.1365      2.00000
    345       0.1649      2.00000
    346       0.1719      2.00000
    347       0.1928      2.00000
    348       0.2130      2.00000
    349       0.2284      2.00000
    350       0.2533      2.00000
    351       0.2543      2.00000
    352       0.2815      2.00000
    353       0.3050      2.00000
    354       0.3325      2.00000
    355       0.3411      2.00000
    356       0.3836      2.00000
    357       0.4059      2.00000
    358       0.4251      2.00000
    359       0.4507      2.00000
    360       0.4798      2.00000
    361       0.4874      2.00000
    362       0.5188      2.00000
    363       0.5524      2.00000
    364       0.5624      2.00000
    365       0.6426      2.00000
    366       0.6773      2.00000
    367       0.6948      2.00000
    368       0.7215      2.00000
    369       0.7343      2.00000
    370       0.7998      2.00000
    371       0.8759      2.00000
    372       0.9193      2.00000
    373       0.9483      2.00000
    374       0.9809      2.00000
    375       1.0145      2.00000
    376       1.0428      2.00000
    377       1.0645      2.00000
    378       1.0887      2.00000
    379       1.0918      2.00000
    380       1.1069      2.00000
    381       1.1141      2.00000
    382       1.1529      2.00000
    383       1.1697      2.00000
    384       1.1962      2.00000
    385       1.2071      2.00000
    386       1.2099      2.00000
    387       1.2356      2.00000
    388       1.2441      2.00000
    389       1.2507      2.00000
    390       1.2622      2.00000
    391       1.2780      2.00000
    392       1.2927      2.00000
    393       1.3166      2.00000
    394       1.3308      2.00000
    395       1.3474      2.00000
    396       1.3560      2.00000
    397       1.3721      2.00000
    398       1.3851      2.00000
    399       1.4022      2.00000
    400       1.4180      2.00000
    401       1.4388      2.00000
    402       1.4433      2.00000
    403       1.4470      2.00000
    404       1.4646      2.00000
    405       1.4755      2.00000
    406       1.4946      2.00000
    407       1.5015      2.00000
    408       1.5065      2.00000
    409       1.5155      2.00000
    410       1.5241      2.00000
    411       1.5536      2.00000
    412       1.5743      2.00000
    413       1.5941      2.00000
    414       1.6081      2.00000
    415       1.6176      2.00000
    416       1.6199      2.00000
    417       1.6403      2.00000
    418       1.6690      2.00000
    419       1.6865      2.00000
    420       1.7076      2.00000
    421       1.7187      2.00000
    422       1.7379      2.00000
    423       1.7557      2.00000
    424       1.7835      2.00000
    425       1.8016      2.00000
    426       1.8121      2.00000
    427       1.8326      2.00000
    428       1.8765      2.00000
    429       1.9299      2.00000
    430       1.9629      2.00000
    431       1.9926      2.00000
    432       2.0398      2.00000
    433       7.1682      0.00000
    434       7.8637      0.00000
    435       7.9873      0.00000
    436       8.0822      0.00000
    437       8.1094      0.00000
    438       8.1631      0.00000
    439       8.2675      0.00000
    440       8.2903      0.00000
    441       8.3885      0.00000
    442       8.4560      0.00000
    443       8.4688      0.00000
    444       8.4881      0.00000
    445       8.5253      0.00000
    446       8.5765      0.00000
    447       8.6175      0.00000
    448       8.6234      0.00000
    449       8.6577      0.00000
    450       8.6886      0.00000
    451       8.7298      0.00000
    452       8.7506      0.00000
    453       8.7626      0.00000
    454       8.7846      0.00000
    455       8.8153      0.00000
    456       8.8361      0.00000
    457       8.8706      0.00000
    458       8.8848      0.00000
    459       8.9118      0.00000
    460       8.9256      0.00000
    461       8.9387      0.00000
    462       8.9570      0.00000
    463       8.9901      0.00000
    464       9.0088      0.00000
    465       9.0250      0.00000
    466       9.0313      0.00000
    467       9.0589      0.00000
    468       9.0930      0.00000
    469       9.1077      0.00000
    470       9.1375      0.00000
    471       9.1433      0.00000
    472       9.1556      0.00000
    473       9.1672      0.00000
    474       9.1923      0.00000
    475       9.1931      0.00000
    476       9.2133      0.00000
    477       9.2251      0.00000
    478       9.2351      0.00000
    479       9.2634      0.00000
    480       9.2779      0.00000
    481       9.2956      0.00000
    482       9.3030      0.00000
    483       9.3233      0.00000
    484       9.3450      0.00000
    485       9.3532      0.00000
    486       9.3566      0.00000
    487       9.3697      0.00000
    488       9.3814      0.00000
    489       9.4063      0.00000
    490       9.4202      0.00000
    491       9.4292      0.00000
    492       9.4428      0.00000
    493       9.4595      0.00000
    494       9.4816      0.00000
    495       9.5026      0.00000
    496       9.5211      0.00000
    497       9.5261      0.00000
    498       9.5361      0.00000
    499       9.5425      0.00000
    500       9.5551      0.00000
    501       9.5732      0.00000
    502       9.5853      0.00000
    503       9.5984      0.00000
    504       9.6059      0.00000
    505       9.6202      0.00000
    506       9.6327      0.00000
    507       9.6482      0.00000
    508       9.6667      0.00000
    509       9.6704      0.00000
    510       9.6872      0.00000
    511       9.6921      0.00000
    512       9.7159      0.00000
    513       9.7334      0.00000
    514       9.7395      0.00000
    515       9.7438      0.00000
    516       9.7711      0.00000
    517       9.8149      0.00000
    518       9.8192      0.00000
    519       9.8318      0.00000
    520       9.8395      0.00000
    521       9.8625      0.00000
    522       9.8703      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2879      2.00000
      2     -36.2541      2.00000
      3     -36.2229      2.00000
      4     -36.1808      2.00000
      5     -36.1364      2.00000
      6     -36.1286      2.00000
      7     -36.1258      2.00000
      8     -36.0239      2.00000
      9     -35.9814      2.00000
     10     -35.9249      2.00000
     11     -35.8561      2.00000
     12     -35.8199      2.00000
     13     -35.8159      2.00000
     14     -35.8008      2.00000
     15     -35.7676      2.00000
     16     -35.7325      2.00000
     17     -35.7070      2.00000
     18     -35.7008      2.00000
     19     -35.6988      2.00000
     20     -35.6920      2.00000
     21     -35.6505      2.00000
     22     -35.5619      2.00000
     23     -35.5558      2.00000
     24     -35.5477      2.00000
     25     -35.5179      2.00000
     26     -35.5097      2.00000
     27     -35.5023      2.00000
     28     -35.4464      2.00000
     29     -35.4416      2.00000
     30     -35.4344      2.00000
     31     -19.2817      2.00000
     32     -18.6507      2.00000
     33     -18.5549      2.00000
     34     -18.4514      2.00000
     35     -18.3916      2.00000
     36     -18.3443      2.00000
     37     -18.3010      2.00000
     38     -18.2753      2.00000
     39     -18.2134      2.00000
     40     -18.2060      2.00000
     41     -18.1287      2.00000
     42     -18.0987      2.00000
     43     -18.0373      2.00000
     44     -18.0294      2.00000
     45     -18.0181      2.00000
     46     -18.0027      2.00000
     47     -17.9824      2.00000
     48     -17.9162      2.00000
     49     -17.8523      2.00000
     50     -17.6410      2.00000
     51     -17.5910      2.00000
     52     -17.4947      2.00000
     53     -17.4705      2.00000
     54     -17.4634      2.00000
     55     -17.4539      2.00000
     56     -17.4402      2.00000
     57     -17.3862      2.00000
     58     -17.3736      2.00000
     59     -17.3471      2.00000
     60     -17.3287      2.00000
     61     -17.3205      2.00000
     62     -17.3007      2.00000
     63     -17.2842      2.00000
     64     -17.2485      2.00000
     65     -17.2315      2.00000
     66     -17.2190      2.00000
     67     -17.2096      2.00000
     68     -17.1936      2.00000
     69     -17.1867      2.00000
     70     -17.1701      2.00000
     71     -17.1640      2.00000
     72     -17.1545      2.00000
     73     -17.1316      2.00000
     74     -17.1261      2.00000
     75     -17.1011      2.00000
     76     -17.0916      2.00000
     77     -17.0722      2.00000
     78     -17.0608      2.00000
     79     -17.0592      2.00000
     80     -17.0426      2.00000
     81     -17.0312      2.00000
     82     -17.0208      2.00000
     83     -17.0189      2.00000
     84     -16.9972      2.00000
     85     -16.9871      2.00000
     86     -16.9773      2.00000
     87     -16.9755      2.00000
     88     -16.9701      2.00000
     89     -16.9515      2.00000
     90     -16.9507      2.00000
     91     -16.9381      2.00000
     92     -16.9230      2.00000
     93     -16.9174      2.00000
     94     -16.9110      2.00000
     95     -16.8873      2.00000
     96     -16.8779      2.00000
     97     -16.8687      2.00000
     98     -16.8580      2.00000
     99     -16.8461      2.00000
    100     -16.8368      2.00000
    101     -16.8360      2.00000
    102     -16.8151      2.00000
    103     -16.8130      2.00000
    104     -16.7977      2.00000
    105     -16.7839      2.00000
    106     -16.7813      2.00000
    107     -16.7754      2.00000
    108     -16.7691      2.00000
    109     -16.7519      2.00000
    110     -16.7507      2.00000
    111     -16.7391      2.00000
    112     -16.7353      2.00000
    113     -16.7177      2.00000
    114     -16.7096      2.00000
    115     -16.7053      2.00000
    116     -16.6958      2.00000
    117     -16.6823      2.00000
    118     -16.6745      2.00000
    119     -16.6647      2.00000
    120     -16.6437      2.00000
    121     -16.6292      2.00000
    122     -16.6253      2.00000
    123     -16.6060      2.00000
    124     -16.5948      2.00000
    125     -16.5919      2.00000
    126     -16.5821      2.00000
    127     -16.5749      2.00000
    128     -16.5616      2.00000
    129     -16.5512      2.00000
    130     -16.5496      2.00000
    131     -16.5362      2.00000
    132     -16.4972      2.00000
    133     -16.4759      2.00000
    134     -16.4483      2.00000
    135     -16.4386      2.00000
    136     -16.4093      2.00000
    137     -16.4031      2.00000
    138     -16.3727      2.00000
    139     -16.3451      2.00000
    140     -15.7461      2.00000
    141     -15.6788      2.00000
    142     -15.6410      2.00000
    143     -15.5946      2.00000
    144     -15.5434      2.00000
    145     -15.4946      2.00000
    146     -15.4864      2.00000
    147     -15.4523      2.00000
    148     -15.4478      2.00000
    149     -15.4108      2.00000
    150     -15.3906      2.00000
    151     -15.3816      2.00000
    152     -15.3510      2.00000
    153     -15.3386      2.00000
    154     -15.3256      2.00000
    155     -15.3154      2.00000
    156     -15.3060      2.00000
    157     -15.2821      2.00000
    158     -15.2450      2.00000
    159     -15.2311      2.00000
    160     -15.2151      2.00000
    161     -15.2118      2.00000
    162     -15.1997      2.00000
    163     -15.1887      2.00000
    164     -15.1743      2.00000
    165     -15.1728      2.00000
    166     -15.1682      2.00000
    167     -15.1554      2.00000
    168     -15.1356      2.00000
    169     -15.1078      2.00000
    170     -15.0949      2.00000
    171     -15.0866      2.00000
    172     -15.0777      2.00000
    173     -15.0513      2.00000
    174     -15.0466      2.00000
    175     -15.0374      2.00000
    176     -15.0102      2.00000
    177     -15.0011      2.00000
    178     -14.9875      2.00000
    179     -14.9806      2.00000
    180     -14.9557      2.00000
    181     -14.9367      2.00000
    182     -14.9230      2.00000
    183     -14.9123      2.00000
    184     -14.8961      2.00000
    185     -14.8883      2.00000
    186     -14.8691      2.00000
    187     -14.8573      2.00000
    188     -14.8429      2.00000
    189     -14.8296      2.00000
    190     -14.7983      2.00000
    191     -14.7716      2.00000
    192     -14.7617      2.00000
    193     -14.7419      2.00000
    194     -14.7242      2.00000
    195     -14.6911      2.00000
    196     -14.5805      2.00000
    197     -14.5301      2.00000
    198     -14.4624      2.00000
    199      -7.1261      2.00000
    200      -5.4055      2.00000
    201      -5.3136      2.00000
    202      -5.2121      2.00000
    203      -5.1023      2.00000
    204      -5.0705      2.00000
    205      -4.9945      2.00000
    206      -4.9747      2.00000
    207      -4.9658      2.00000
    208      -4.9371      2.00000
    209      -4.8836      2.00000
    210      -4.8020      2.00000
    211      -4.7906      2.00000
    212      -4.7527      2.00000
    213      -4.7064      2.00000
    214      -4.6791      2.00000
    215      -4.6616      2.00000
    216      -4.6045      2.00000
    217      -4.5393      2.00000
    218      -3.6725      2.00000
    219      -3.4975      2.00000
    220      -3.3758      2.00000
    221      -3.2523      2.00000
    222      -3.2319      2.00000
    223      -3.1328      2.00000
    224      -3.1153      2.00000
    225      -3.0849      2.00000
    226      -3.0676      2.00000
    227      -3.0419      2.00000
    228      -3.0115      2.00000
    229      -2.9881      2.00000
    230      -2.9662      2.00000
    231      -2.9626      2.00000
    232      -2.9442      2.00000
    233      -2.9274      2.00000
    234      -2.8946      2.00000
    235      -2.8684      2.00000
    236      -2.8453      2.00000
    237      -2.8016      2.00000
    238      -2.7858      2.00000
    239      -2.7642      2.00000
    240      -2.7419      2.00000
    241      -2.7364      2.00000
    242      -2.7355      2.00000
    243      -2.7200      2.00000
    244      -2.7111      2.00000
    245      -2.6859      2.00000
    246      -2.6671      2.00000
    247      -2.6559      2.00000
    248      -2.6296      2.00000
    249      -2.6282      2.00000
    250      -2.6016      2.00000
    251      -2.5925      2.00000
    252      -2.5622      2.00000
    253      -2.5553      2.00000
    254      -2.5515      2.00000
    255      -2.5155      2.00000
    256      -2.4978      2.00000
    257      -2.4768      2.00000
    258      -2.4443      2.00000
    259      -2.4225      2.00000
    260      -2.4103      2.00000
    261      -2.3939      2.00000
    262      -2.3822      2.00000
    263      -2.3461      2.00000
    264      -2.3337      2.00000
    265      -2.2908      2.00000
    266      -2.2737      2.00000
    267      -2.2537      2.00000
    268      -2.2252      2.00000
    269      -2.2060      2.00000
    270      -2.1793      2.00000
    271      -2.1633      2.00000
    272      -2.1464      2.00000
    273      -2.1206      2.00000
    274      -2.0874      2.00000
    275      -2.0391      2.00000
    276      -1.9780      2.00000
    277      -1.7996      2.00000
    278      -1.6579      2.00000
    279      -1.2137      2.00000
    280      -1.1321      2.00000
    281      -1.0492      2.00000
    282      -1.0485      2.00000
    283      -0.9965      2.00000
    284      -0.9601      2.00000
    285      -0.9503      2.00000
    286      -0.8697      2.00000
    287      -0.8491      2.00000
    288      -0.8069      2.00000
    289      -0.7951      2.00000
    290      -0.7787      2.00000
    291      -0.7593      2.00000
    292      -0.7343      2.00000
    293      -0.7153      2.00000
    294      -0.7022      2.00000
    295      -0.6966      2.00000
    296      -0.6761      2.00000
    297      -0.6649      2.00000
    298      -0.6302      2.00000
    299      -0.6231      2.00000
    300      -0.6170      2.00000
    301      -0.6065      2.00000
    302      -0.5594      2.00000
    303      -0.5467      2.00000
    304      -0.5352      2.00000
    305      -0.5220      2.00000
    306      -0.4928      2.00000
    307      -0.4600      2.00000
    308      -0.4462      2.00000
    309      -0.4372      2.00000
    310      -0.4228      2.00000
    311      -0.3854      2.00000
    312      -0.3760      2.00000
    313      -0.3643      2.00000
    314      -0.3471      2.00000
    315      -0.3401      2.00000
    316      -0.3150      2.00000
    317      -0.3061      2.00000
    318      -0.3003      2.00000
    319      -0.2865      2.00000
    320      -0.2770      2.00000
    321      -0.2661      2.00000
    322      -0.2344      2.00000
    323      -0.2260      2.00000
    324      -0.2140      2.00000
    325      -0.2047      2.00000
    326      -0.1932      2.00000
    327      -0.1797      2.00000
    328      -0.1576      2.00000
    329      -0.1383      2.00000
    330      -0.1283      2.00000
    331      -0.1163      2.00000
    332      -0.1118      2.00000
    333      -0.0869      2.00000
    334      -0.0606      2.00000
    335      -0.0402      2.00000
    336      -0.0046      2.00000
    337       0.0040      2.00000
    338       0.0185      2.00000
    339       0.0491      2.00000
    340       0.0568      2.00000
    341       0.0686      2.00000
    342       0.0884      2.00000
    343       0.1006      2.00000
    344       0.1317      2.00000
    345       0.1534      2.00000
    346       0.1787      2.00000
    347       0.2084      2.00000
    348       0.2147      2.00000
    349       0.2194      2.00000
    350       0.2457      2.00000
    351       0.2573      2.00000
    352       0.2824      2.00000
    353       0.3026      2.00000
    354       0.3371      2.00000
    355       0.3455      2.00000
    356       0.3823      2.00000
    357       0.4103      2.00000
    358       0.4178      2.00000
    359       0.4473      2.00000
    360       0.4765      2.00000
    361       0.4954      2.00000
    362       0.5265      2.00000
    363       0.5478      2.00000
    364       0.5595      2.00000
    365       0.6453      2.00000
    366       0.6739      2.00000
    367       0.6977      2.00000
    368       0.7128      2.00000
    369       0.7212      2.00000
    370       0.8605      2.00000
    371       0.8809      2.00000
    372       0.9142      2.00000
    373       0.9507      2.00000
    374       0.9924      2.00000
    375       1.0157      2.00000
    376       1.0217      2.00000
    377       1.0629      2.00000
    378       1.0681      2.00000
    379       1.0795      2.00000
    380       1.1123      2.00000
    381       1.1243      2.00000
    382       1.1441      2.00000
    383       1.1716      2.00000
    384       1.1896      2.00000
    385       1.2100      2.00000
    386       1.2182      2.00000
    387       1.2321      2.00000
    388       1.2408      2.00000
    389       1.2479      2.00000
    390       1.2627      2.00000
    391       1.2798      2.00000
    392       1.2916      2.00000
    393       1.3087      2.00000
    394       1.3327      2.00000
    395       1.3510      2.00000
    396       1.3646      2.00000
    397       1.3752      2.00000
    398       1.3944      2.00000
    399       1.4060      2.00000
    400       1.4069      2.00000
    401       1.4186      2.00000
    402       1.4353      2.00000
    403       1.4364      2.00000
    404       1.4572      2.00000
    405       1.4738      2.00000
    406       1.4829      2.00000
    407       1.4985      2.00000
    408       1.5126      2.00000
    409       1.5230      2.00000
    410       1.5479      2.00000
    411       1.5565      2.00000
    412       1.5691      2.00000
    413       1.5994      2.00000
    414       1.6050      2.00000
    415       1.6142      2.00000
    416       1.6190      2.00000
    417       1.6537      2.00000
    418       1.6582      2.00000
    419       1.6893      2.00000
    420       1.7059      2.00000
    421       1.7135      2.00000
    422       1.7351      2.00000
    423       1.7616      2.00000
    424       1.7793      2.00000
    425       1.7993      2.00000
    426       1.8126      2.00000
    427       1.8345      2.00000
    428       1.8770      2.00000
    429       1.9310      2.00000
    430       1.9657      2.00000
    431       1.9909      2.00000
    432       2.0393      2.00000
    433       7.1158      0.00000
    434       7.9248      0.00000
    435       7.9638      0.00000
    436       8.0630      0.00000
    437       8.1018      0.00000
    438       8.1501      0.00000
    439       8.2810      0.00000
    440       8.3197      0.00000
    441       8.3929      0.00000
    442       8.4699      0.00000
    443       8.4921      0.00000
    444       8.5115      0.00000
    445       8.5499      0.00000
    446       8.5724      0.00000
    447       8.5914      0.00000
    448       8.6162      0.00000
    449       8.6475      0.00000
    450       8.6682      0.00000
    451       8.6788      0.00000
    452       8.7286      0.00000
    453       8.7473      0.00000
    454       8.7977      0.00000
    455       8.8235      0.00000
    456       8.8340      0.00000
    457       8.8622      0.00000
    458       8.8777      0.00000
    459       8.9019      0.00000
    460       8.9345      0.00000
    461       8.9592      0.00000
    462       8.9776      0.00000
    463       9.0048      0.00000
    464       9.0054      0.00000
    465       9.0192      0.00000
    466       9.0445      0.00000
    467       9.0605      0.00000
    468       9.0962      0.00000
    469       9.1046      0.00000
    470       9.1177      0.00000
    471       9.1429      0.00000
    472       9.1604      0.00000
    473       9.1771      0.00000
    474       9.1971      0.00000
    475       9.2114      0.00000
    476       9.2251      0.00000
    477       9.2260      0.00000
    478       9.2404      0.00000
    479       9.2499      0.00000
    480       9.2700      0.00000
    481       9.2804      0.00000
    482       9.2942      0.00000
    483       9.3274      0.00000
    484       9.3329      0.00000
    485       9.3500      0.00000
    486       9.3614      0.00000
    487       9.3661      0.00000
    488       9.3865      0.00000
    489       9.3993      0.00000
    490       9.4207      0.00000
    491       9.4231      0.00000
    492       9.4329      0.00000
    493       9.4684      0.00000
    494       9.4746      0.00000
    495       9.4965      0.00000
    496       9.5125      0.00000
    497       9.5271      0.00000
    498       9.5449      0.00000
    499       9.5566      0.00000
    500       9.5621      0.00000
    501       9.5772      0.00000
    502       9.5811      0.00000
    503       9.6002      0.00000
    504       9.6118      0.00000
    505       9.6207      0.00000
    506       9.6347      0.00000
    507       9.6550      0.00000
    508       9.6674      0.00000
    509       9.6887      0.00000
    510       9.7014      0.00000
    511       9.7078      0.00000
    512       9.7186      0.00000
    513       9.7242      0.00000
    514       9.7541      0.00000
    515       9.7655      0.00000
    516       9.7818      0.00000
    517       9.7969      0.00000
    518       9.8206      0.00000
    519       9.8349      0.00000
    520       9.8441      0.00000
    521       9.8574      0.00000
    522       9.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.312  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.233  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.336   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.233  -0.034  -0.027 -12.148   0.046   0.036
  0.082  -0.105  -0.034  10.336   0.071   0.046 -12.287  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.204
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16924.53307-16790.18178-15842.30694    43.32717   -14.05138   -48.12634
  Hartree  5572.04009  5629.83005  6098.35518    18.64895     2.93280   -21.24202
  E(xc)   -4053.70804 -4053.14139 -4048.84308     0.18450    -0.21875    -0.10684
  Local   -1924.53681 -2095.25149 -3459.42597   -52.04719    -0.22408    62.90295
  n-local -2183.55885 -2182.74906 -2199.83910     1.41205     0.91185    -0.43574
  augment  1164.25188  1162.79241  1165.59319    -0.83838     0.60108     0.49679
  Kinetic 15137.45382 15113.20945 15072.70009   -15.15974     9.23452     6.10735
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.68748   -51.58833   -49.86313    -4.47264    -0.81397    -0.40384
  in kB     -47.61018   -50.44683   -48.75981    -4.37367    -0.79596    -0.39491
  external pressure =      -48.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.378E+01 0.974E+02   -.113E+03 0.578E+01 -.124E+03   0.178E+02 -.956E+01 0.267E+02   -.540E-04 0.450E-05 -.561E-03
   0.101E+03 -.124E+01 0.107E+03   -.121E+03 0.867E+01 -.133E+03   0.204E+02 -.743E+01 0.264E+02   0.115E-03 -.650E-04 0.420E-03
   0.105E+03 0.306E+01 0.895E+02   -.123E+03 0.693E+01 -.115E+03   0.177E+02 -.100E+02 0.255E+02   0.109E-04 -.707E-05 0.251E-03
   -.894E+02 0.198E+01 -.964E+02   0.106E+03 -.133E+02 0.123E+03   -.163E+02 0.114E+02 -.265E+02   -.114E-03 0.208E-04 -.209E-03
   -.108E+03 -.258E+01 -.104E+03   0.126E+03 -.661E+01 0.131E+03   -.189E+02 0.918E+01 -.275E+02   0.364E-04 -.195E-03 0.680E-03
   -.887E+02 -.196E+01 -.104E+03   0.105E+03 -.857E+01 0.131E+03   -.166E+02 0.105E+02 -.276E+02   -.640E-04 -.243E-04 -.500E-03
   -.501E+02 0.791E+02 0.973E+02   0.509E+02 -.990E+02 -.124E+03   -.874E+00 0.199E+02 0.266E+02   0.241E-04 -.328E-04 -.559E-03
   -.587E+02 0.817E+02 0.106E+03   0.629E+02 -.103E+03 -.132E+03   -.420E+01 0.209E+02 0.268E+02   -.128E-03 0.145E-03 0.432E-03
   -.573E+02 0.896E+02 0.855E+02   0.578E+02 -.110E+03 -.111E+03   -.462E+00 0.204E+02 0.250E+02   0.172E-03 -.197E-04 0.215E-03
   0.433E+02 -.732E+02 -.916E+02   -.418E+02 0.927E+02 0.118E+03   -.157E+01 -.195E+02 -.264E+02   0.947E-04 -.151E-03 -.200E-03
   0.659E+02 -.851E+02 -.103E+03   -.683E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.274E+02   -.397E-04 -.173E-05 0.656E-03
   0.451E+02 -.754E+02 -.104E+03   -.445E+02 0.951E+02 0.131E+03   -.667E+00 -.197E+02 -.274E+02   0.398E-04 -.758E-04 -.477E-03
   -.421E+02 -.822E+02 0.980E+02   0.589E+02 0.922E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.365E-04 0.442E-04 -.568E-03
   -.413E+02 -.845E+02 0.102E+03   0.587E+02 0.945E+02 -.130E+03   -.174E+02 -.100E+02 0.274E+02   0.480E-04 0.242E-03 0.428E-03
   -.457E+02 -.895E+02 0.975E+02   0.628E+02 0.991E+02 -.123E+03   -.172E+02 -.972E+01 0.258E+02   -.788E-04 0.104E-03 0.140E-03
   0.388E+02 0.727E+02 -.106E+03   -.557E+02 -.803E+02 0.134E+03   0.169E+02 0.751E+01 -.276E+02   0.171E-04 0.225E-03 -.268E-03
   0.498E+02 0.811E+02 -.969E+02   -.673E+02 -.904E+02 0.124E+03   0.174E+02 0.930E+01 -.276E+02   -.455E-04 0.298E-03 0.559E-03
   0.413E+02 0.768E+02 -.105E+03   -.585E+02 -.858E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   0.248E-04 0.561E-04 -.539E-03
   -.914E+02 -.543E+01 0.994E+02   0.109E+03 -.359E+01 -.127E+03   -.175E+02 0.901E+01 0.272E+02   0.901E-04 0.408E-04 -.907E-03
   -.953E+02 -.416E+01 0.104E+03   0.111E+03 -.596E+01 -.133E+03   -.160E+02 0.101E+02 0.287E+02   -.161E-03 -.192E-03 0.147E-02
   -.929E+02 -.207E+01 0.988E+02   0.110E+03 -.755E+01 -.125E+03   -.171E+02 0.962E+01 0.263E+02   0.708E-05 -.668E-04 -.504E-03
   0.849E+02 -.460E+00 -.104E+03   -.101E+03 0.111E+02 0.132E+03   0.160E+02 -.106E+02 -.273E+02   0.366E-04 0.127E-04 -.912E-03
   0.875E+02 -.765E+01 -.868E+02   -.102E+03 0.190E+02 0.114E+03   0.146E+02 -.113E+02 -.272E+02   -.893E-04 -.477E-04 0.139E-02
   0.849E+02 0.421E+01 -.106E+03   -.101E+03 0.603E+01 0.134E+03   0.164E+02 -.103E+02 -.281E+02   0.209E-04 0.759E-04 -.484E-03
   0.528E+02 -.790E+02 0.991E+02   -.533E+02 0.991E+02 -.126E+03   0.480E+00 -.201E+02 0.272E+02   -.671E-04 0.224E-04 -.939E-03
   0.586E+02 -.759E+02 0.104E+03   -.578E+02 0.952E+02 -.132E+03   -.785E+00 -.193E+02 0.283E+02   0.977E-04 -.135E-03 0.143E-02
   0.504E+02 -.793E+02 0.991E+02   -.505E+02 0.990E+02 -.126E+03   0.642E-01 -.196E+02 0.265E+02   0.138E-04 -.243E-04 -.484E-03
   -.438E+02 0.749E+02 -.104E+03   0.424E+02 -.942E+02 0.131E+03   0.138E+01 0.193E+02 -.272E+02   -.261E-04 0.327E-04 -.894E-03
   -.430E+02 0.807E+02 -.819E+02   0.398E+02 -.998E+02 0.108E+03   0.317E+01 0.191E+02 -.260E+02   0.172E-03 -.459E-05 0.139E-02
   -.467E+02 0.753E+02 -.105E+03   0.458E+02 -.950E+02 0.133E+03   0.938E+00 0.198E+02 -.282E+02   -.873E-05 0.285E-04 -.516E-03
   0.411E+02 0.844E+02 0.994E+02   -.578E+02 -.964E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   0.148E-04 -.303E-04 -.959E-03
   0.482E+02 0.773E+02 0.103E+03   -.651E+02 -.884E+02 -.129E+03   0.168E+02 0.110E+02 0.260E+02   0.146E-03 0.119E-02 0.141E-02
   0.453E+02 0.819E+02 0.955E+02   -.625E+02 -.920E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.217E-04 0.754E-04 -.524E-03
   -.440E+02 -.754E+02 -.103E+03   0.616E+02 0.844E+02 0.130E+03   -.176E+02 -.901E+01 -.270E+02   -.288E-05 -.418E-04 -.887E-03
   -.504E+02 -.659E+02 -.940E+02   0.679E+02 0.743E+02 0.119E+03   -.174E+02 -.843E+01 -.254E+02   0.549E-04 0.549E-03 0.155E-02
   -.422E+02 -.801E+02 -.103E+03   0.599E+02 0.898E+02 0.131E+03   -.177E+02 -.972E+01 -.280E+02   -.267E-04 -.118E-03 -.441E-03
   -.654E+02 -.238E+02 -.450E+01   0.911E+02 0.429E+02 0.484E+01   -.257E+02 -.191E+02 -.338E+00   -.201E-04 -.130E-04 -.735E-03
   -.735E+02 -.243E+02 0.865E+00   0.994E+02 0.439E+02 0.974E-01   -.259E+02 -.196E+02 -.940E+00   0.498E-04 0.822E-04 0.103E-02
   -.649E+02 -.244E+02 -.393E+01   0.909E+02 0.433E+02 0.447E+01   -.260E+02 -.189E+02 -.536E+00   0.108E-03 0.502E-04 -.320E-03
   0.633E+02 0.249E+02 0.155E+01   -.892E+02 -.438E+02 -.182E+01   0.259E+02 0.189E+02 0.260E+00   0.143E-04 -.366E-04 -.730E-03
   0.733E+02 0.240E+02 0.700E+01   -.977E+02 -.448E+02 -.773E+01   0.244E+02 0.209E+02 0.735E+00   -.177E-03 0.127E-03 0.118E-02
   0.636E+02 0.236E+02 -.128E+01   -.894E+02 -.428E+02 0.134E+01   0.257E+02 0.192E+02 -.658E-01   -.292E-04 -.179E-04 -.456E-03
   0.523E+02 -.413E+02 -.441E+01   -.817E+02 0.540E+02 0.453E+01   0.294E+02 -.128E+02 -.120E+00   0.341E-04 -.500E-05 -.734E-03
   0.546E+02 -.324E+02 0.139E+01   -.842E+02 0.456E+02 -.154E+01   0.296E+02 -.131E+02 0.165E+00   -.949E-05 0.379E-04 0.102E-02
   0.515E+02 -.465E+02 -.173E+01   -.808E+02 0.595E+02 0.231E+01   0.293E+02 -.130E+02 -.594E+00   -.760E-04 -.564E-05 -.323E-03
   -.519E+02 0.477E+02 0.381E+00   0.810E+02 -.604E+02 -.823E+00   -.291E+02 0.127E+02 0.440E+00   0.401E-04 0.787E-04 -.735E-03
   -.568E+02 0.232E+02 0.861E+01   0.875E+02 -.334E+02 -.926E+01   -.307E+02 0.102E+02 0.664E+00   -.341E-04 0.459E-03 0.112E-02
   -.528E+02 0.431E+02 -.144E+01   0.823E+02 -.559E+02 0.137E+01   -.295E+02 0.127E+02 0.735E-01   0.252E-04 0.486E-04 -.472E-03
   0.111E+02 0.662E+02 -.189E-01   -.733E+01 -.981E+02 -.206E+00   -.372E+01 0.318E+02 0.224E+00   -.379E-05 0.564E-05 -.732E-03
   -.153E+01 0.664E+02 0.107E+02   0.640E+01 -.982E+02 -.109E+02   -.483E+01 0.318E+02 0.224E+00   -.131E-03 -.125E-03 0.106E-02
   0.105E+02 0.692E+02 -.110E+01   -.681E+01 -.101E+03 0.123E+01   -.363E+01 0.319E+02 -.138E+00   0.698E-04 -.127E-03 -.256E-03
   -.885E+01 -.699E+02 -.855E+01   0.534E+01 0.102E+03 0.924E+01   0.351E+01 -.320E+02 -.694E+00   0.310E-04 0.365E-04 -.720E-03
   0.283E+01 -.649E+02 0.181E+01   -.912E+01 0.965E+02 -.195E+01   0.631E+01 -.316E+02 0.148E+00   -.880E-04 -.754E-04 0.116E-02
   -.103E+02 -.665E+02 -.416E+01   0.651E+01 0.984E+02 0.455E+01   0.379E+01 -.319E+02 -.394E+00   -.569E-05 0.296E-04 -.464E-03
   -.859E+02 0.127E+02 0.995E+00   0.114E+03 0.207E+01 -.192E+01   -.285E+02 -.148E+02 0.920E+00   0.225E-04 0.248E-04 -.637E-03
   -.830E+02 0.364E+01 0.283E+02   0.111E+03 0.118E+02 -.321E+02   -.280E+02 -.154E+02 0.377E+01   -.225E-04 -.507E-04 0.867E-03
   -.872E+02 0.136E+02 -.293E+00   0.116E+03 0.136E+01 -.375E+00   -.285E+02 -.150E+02 0.682E+00   0.853E-05 0.431E-04 -.260E-03
   0.848E+02 -.147E+02 -.148E+01   -.113E+03 -.101E+00 0.864E+00   0.286E+02 0.148E+02 0.626E+00   0.411E-04 0.210E-04 -.681E-03
   0.641E+02 0.594E+01 -.118E+02   -.902E+02 -.227E+02 0.137E+02   0.261E+02 0.167E+02 -.190E+01   0.353E-04 -.122E-03 0.110E-02
   0.855E+02 -.135E+02 0.236E+00   -.114E+03 -.133E+01 -.599E+00   0.284E+02 0.148E+02 0.366E+00   0.335E-04 -.458E-04 -.428E-03
   0.325E+02 -.803E+02 0.236E+01   -.595E+02 0.975E+02 -.342E+01   0.270E+02 -.172E+02 0.106E+01   -.276E-04 0.241E-04 -.644E-03
   0.376E+02 -.729E+02 0.134E+02   -.649E+02 0.898E+02 -.163E+02   0.273E+02 -.169E+02 0.290E+01   0.179E-03 -.220E-04 0.844E-03
   0.326E+02 -.837E+02 0.240E+01   -.597E+02 0.101E+03 -.337E+01   0.272E+02 -.174E+02 0.991E+00   -.472E-04 0.536E-05 -.289E-03
   -.338E+02 0.841E+02 -.837E+00   0.610E+02 -.102E+03 0.154E+00   -.272E+02 0.175E+02 0.699E+00   -.574E-04 0.173E-04 -.672E-03
   -.487E+02 0.573E+02 -.196E+01   0.765E+02 -.712E+02 0.332E+01   -.278E+02 0.139E+02 -.138E+01   0.237E-03 -.458E-04 0.110E-02
   -.313E+02 0.808E+02 -.267E+01   0.584E+02 -.980E+02 0.263E+01   -.270E+02 0.172E+02 0.415E-01   0.198E-04 0.300E-04 -.420E-03
   0.551E+02 0.677E+02 -.404E+01   -.565E+02 -.998E+02 0.377E+01   0.145E+01 0.321E+02 0.274E+00   0.160E-04 0.491E-05 -.646E-03
   0.666E+02 0.735E+02 -.401E+00   -.693E+02 -.106E+03 0.508E+00   0.263E+01 0.323E+02 -.769E-01   0.451E-04 0.719E-04 0.841E-03
   0.548E+02 0.665E+02 -.246E+01   -.563E+02 -.987E+02 0.259E+01   0.148E+01 0.321E+02 -.104E+00   -.261E-05 0.832E-04 -.338E-03
   -.528E+02 -.667E+02 0.970E+01   0.542E+02 0.986E+02 -.120E+02   -.142E+01 -.319E+02 0.230E+01   0.393E-04 -.216E-04 -.721E-03
   -.420E+02 -.596E+02 0.136E+02   0.416E+02 0.909E+02 -.150E+02   0.322E+00 -.314E+02 0.139E+01   -.472E-05 0.104E-03 0.122E-02
   -.546E+02 -.682E+02 0.256E+01   0.560E+02 0.100E+03 -.335E+01   -.138E+01 -.321E+02 0.795E+00   -.817E-05 0.885E-06 -.458E-03
   -.136E+00 0.257E+00 0.281E+02   0.208E+00 0.410E-01 -.610E+02   -.724E-01 -.298E+00 0.329E+02   -.831E-05 -.184E-04 -.650E-03
   -.200E+02 -.470E+02 0.138E+02   0.301E+02 0.704E+02 -.335E+02   -.101E+02 -.233E+02 0.195E+02   -.443E-03 -.121E-02 0.277E-02
   0.129E+01 0.225E+01 0.422E+02   -.149E+01 -.228E+01 -.752E+02   0.193E+00 0.297E-01 0.330E+02   -.446E-04 -.918E-05 -.495E-03
   0.726E+00 -.880E+00 0.238E+02   -.412E+00 0.201E+01 -.566E+02   -.319E+00 -.114E+01 0.328E+02   -.219E-04 -.158E-04 -.101E-02
   0.205E+02 0.441E+02 -.620E+01   -.368E+02 -.810E+02 -.111E+01   0.164E+02 0.369E+02 0.738E+01   -.424E-03 -.539E-03 0.195E-02
   0.627E-01 0.427E+00 0.314E+02   -.117E+00 -.351E+00 -.643E+02   0.541E-01 -.745E-01 0.329E+02   -.129E-04 -.187E-04 -.352E-03
   0.105E+03 0.448E+02 -.215E+01   -.104E+03 -.457E+02 0.218E+01   -.192E+01 0.825E+00 -.269E-01   0.112E-04 0.355E-05 -.119E-02
   0.100E+03 0.436E+02 0.522E+01   -.977E+02 -.438E+02 -.544E+01   -.230E+01 0.187E+00 0.200E+00   0.751E-04 0.443E-03 0.178E-02
   0.109E+03 0.483E+02 0.123E+02   -.107E+03 -.491E+02 -.115E+02   -.187E+01 0.765E+00 -.704E+00   0.178E-04 0.185E-03 -.431E-03
   -.108E+03 -.475E+02 -.504E+01   0.106E+03 0.483E+02 0.464E+01   0.198E+01 -.779E+00 0.403E+00   -.885E-05 -.101E-03 -.126E-02
   -.109E+03 -.559E+02 0.484E+01   0.106E+03 0.551E+02 -.441E+01   0.265E+01 0.853E+00 -.443E+00   -.804E-04 0.778E-05 0.195E-02
   -.108E+03 -.483E+02 0.889E+01   0.106E+03 0.491E+02 -.838E+01   0.198E+01 -.773E+00 -.502E+00   -.411E-04 -.891E-04 -.815E-03
   -.954E+02 0.700E+02 -.512E+00   0.951E+02 -.679E+02 0.550E+00   0.323E+00 -.212E+01 -.315E-01   0.191E-04 -.160E-05 -.120E-02
   -.911E+02 0.549E+02 0.380E+01   0.909E+02 -.531E+02 -.467E+01   0.215E+00 -.177E+01 0.846E+00   0.663E-04 -.185E-03 0.177E-02
   -.956E+02 0.741E+02 0.149E+02   0.955E+02 -.720E+02 -.142E+02   0.106E+00 -.205E+01 -.686E+00   -.551E-04 -.866E-04 -.471E-03
   0.890E+02 -.749E+02 -.472E+01   -.888E+02 0.728E+02 0.438E+01   -.205E+00 0.213E+01 0.351E+00   0.780E-04 -.363E-04 -.131E-02
   0.125E+03 -.622E+02 0.502E+01   -.122E+03 0.599E+02 -.475E+01   -.327E+01 0.224E+01 -.281E+00   0.141E-03 -.184E-03 0.198E-02
   0.954E+02 -.694E+02 0.657E+01   -.951E+02 0.673E+02 -.606E+01   -.311E+00 0.210E+01 -.495E+00   0.329E-04 -.328E-04 -.735E-03
   -.110E+02 -.118E+03 0.642E+00   0.940E+01 0.116E+03 -.551E+00   0.162E+01 0.134E+01 -.834E-01   -.435E-04 -.310E-04 -.119E-02
   0.128E+02 -.104E+03 0.249E+01   -.137E+02 0.103E+03 -.321E+01   0.787E+00 0.143E+01 0.700E+00   -.145E-03 -.190E-04 0.171E-02
   -.942E+01 -.118E+03 0.170E+02   0.777E+01 0.117E+03 -.163E+02   0.165E+01 0.118E+01 -.688E+00   -.546E-04 -.139E-03 -.456E-03
   0.149E+02 0.113E+03 -.109E+02   -.132E+02 -.112E+03 0.103E+02   -.175E+01 -.129E+01 0.567E+00   -.139E-03 0.607E-04 -.126E-02
   -.307E+02 0.126E+03 0.557E+01   0.300E+02 -.122E+03 -.550E+01   0.634E+00 -.358E+01 -.738E-01   0.824E-04 0.136E-03 0.199E-02
   0.120E+02 0.118E+03 0.656E+01   -.104E+02 -.116E+03 -.606E+01   -.164E+01 -.131E+01 -.494E+00   -.146E-04 0.609E-04 -.750E-03
   0.729E+00 0.494E+01 -.613E+02   -.401E+00 -.499E+01 0.609E+02   -.325E+00 0.368E-01 0.463E+00   -.547E-04 -.105E-03 0.198E-03
   -.104E+02 0.325E+01 -.425E+02   0.101E+02 -.327E+01 0.431E+02   0.295E+00 0.122E-01 -.613E+00   0.202E-03 -.137E-03 0.589E-03
   0.148E+01 0.113E+01 -.537E+02   -.143E+01 -.111E+01 0.541E+02   -.523E-01 -.222E-01 -.354E+00   0.678E-05 -.729E-05 -.941E-03
   0.328E+01 0.152E+02 0.394E+02   -.322E+01 -.149E+02 -.402E+02   -.765E-01 -.321E+00 0.748E+00   0.323E-04 0.533E-04 -.411E-04
   0.179E+01 -.608E+01 0.631E+02   -.205E+01 0.608E+01 -.623E+02   0.253E+00 -.227E-02 -.807E+00   -.864E-04 0.128E-03 0.782E-03
   -.387E+00 -.297E+00 0.503E+02   0.407E+00 0.293E+00 -.503E+02   -.212E-01 0.484E-02 -.593E-01   0.422E-05 0.486E-04 -.906E-03
   0.467E+01 0.145E+01 -.646E+02   -.454E+01 -.145E+01 0.644E+02   -.132E+00 -.100E-01 0.203E+00   0.179E-04 0.338E-04 -.155E-02
   0.743E+01 -.167E+02 -.472E+02   -.774E+01 0.164E+02 0.467E+02   0.299E+00 0.240E+00 0.499E+00   0.162E-05 0.591E-04 0.258E-02
   0.164E+01 0.111E+01 -.422E+02   -.160E+01 -.110E+01 0.431E+02   -.323E-01 -.194E-01 -.912E+00   -.359E-04 0.833E-04 -.789E-03
   -.614E+01 0.245E+01 0.413E+02   0.610E+01 -.246E+01 -.418E+02   0.364E-01 0.347E-02 0.444E+00   -.428E-05 -.307E-04 -.155E-02
   -.151E+02 0.246E+02 0.474E+02   0.150E+02 -.243E+02 -.483E+02   0.508E-01 -.233E+00 0.902E+00   0.900E-04 -.122E-03 0.258E-02
   -.260E+01 -.191E+01 0.638E+02   0.253E+01 0.192E+01 -.631E+02   0.775E-01 -.554E-02 -.655E+00   0.693E-04 -.312E-04 -.916E-03
   0.101E+02 0.409E+02 -.978E+00   -.111E+02 -.402E+02 0.111E+01   0.100E+01 -.761E+00 -.980E-01   0.757E-05 -.151E-05 -.561E-03
   0.733E+01 0.307E+02 0.125E+02   -.846E+01 -.302E+02 -.125E+02   0.116E+01 -.549E+00 -.611E-01   0.490E-04 -.982E-04 0.789E-03
   0.887E+01 0.422E+02 -.226E+01   -.982E+01 -.414E+02 0.281E+01   0.947E+00 -.749E+00 -.558E+00   0.635E-04 -.408E-04 -.173E-03
   -.711E+01 -.434E+02 -.829E+00   0.812E+01 0.425E+02 0.746E+00   -.102E+01 0.857E+00 0.927E-01   0.224E-04 -.341E-05 -.545E-03
   -.204E+02 -.388E+02 -.827E+00   0.222E+02 0.377E+02 0.736E+00   -.175E+01 0.105E+01 0.397E-01   0.523E-04 -.139E-03 0.896E-03
   -.974E+01 -.415E+02 -.384E-02   0.108E+02 0.407E+02 0.383E+00   -.101E+01 0.740E+00 -.342E+00   0.253E-05 -.334E-04 -.361E-03
   -.408E+02 -.130E+02 -.702E+00   0.406E+02 0.117E+02 0.843E+00   0.181E+00 0.130E+01 -.103E+00   -.157E-04 0.103E-04 -.558E-03
   -.393E+02 -.104E+02 0.861E+01   0.393E+02 0.929E+01 -.890E+01   0.607E-01 0.113E+01 0.267E+00   0.192E-04 0.657E-04 0.814E-03
   -.416E+02 -.131E+02 -.229E+01   0.412E+02 0.119E+02 0.297E+01   0.248E+00 0.118E+01 -.673E+00   0.212E-04 0.457E-04 -.185E-03
   0.418E+02 0.144E+02 0.153E+01   -.415E+02 -.132E+02 -.154E+01   -.281E+00 -.126E+01 0.208E-01   -.159E-04 -.245E-04 -.541E-03
   0.495E+02 0.396E+01 0.168E+01   -.495E+02 -.189E+01 -.161E+01   -.888E-01 -.203E+01 -.108E+00   0.612E-05 0.288E-04 0.879E-03
   0.413E+02 0.121E+02 -.663E+00   -.412E+02 -.108E+02 0.988E+00   -.139E+00 -.125E+01 -.291E+00   0.425E-05 -.102E-04 -.358E-03
   0.316E+02 -.280E+02 -.251E+01   -.305E+02 0.285E+02 0.265E+01   -.116E+01 -.490E+00 -.106E+00   0.957E-05 -.143E-05 -.558E-03
   0.294E+02 -.230E+02 0.195E+00   -.288E+02 0.233E+02 -.855E+00   -.606E+00 -.327E+00 0.668E+00   -.357E-04 0.147E-03 0.829E-03
   0.315E+02 -.322E+02 -.227E+00   -.303E+02 0.326E+02 0.809E+00   -.119E+01 -.431E+00 -.601E+00   -.624E-04 -.841E-05 -.239E-03
   -.305E+02 0.289E+02 -.749E+00   0.292E+02 -.295E+02 0.661E+00   0.130E+01 0.583E+00 0.103E+00   -.190E-05 0.757E-05 -.560E-03
   -.218E+02 0.203E+02 0.942E+01   0.210E+02 -.215E+02 -.865E+01   0.804E+00 0.113E+01 -.804E+00   -.628E-04 0.190E-03 0.881E-03
   -.317E+02 0.291E+02 -.789E+00   0.306E+02 -.296E+02 0.124E+01   0.117E+01 0.492E+00 -.413E+00   -.153E-06 0.446E-04 -.373E-03
   0.992E+00 0.167E+01 -.765E+02   -.109E+01 -.193E+01 0.844E+02   0.859E-01 0.249E+00 -.785E+01   -.945E-05 -.164E-04 -.374E-04
   -.853E+01 -.177E+02 -.705E+02   0.990E+01 0.208E+02 0.777E+02   -.136E+01 -.295E+01 -.736E+01   -.410E-04 -.386E-04 0.111E-03
   -.142E+00 0.963E-01 -.756E+02   0.155E+00 -.110E+00 0.835E+02   -.134E-01 0.114E-01 -.786E+01   -.120E-05 -.269E-05 -.806E-04
   0.150E+00 0.634E+00 -.755E+02   -.174E+00 -.701E+00 0.834E+02   0.210E-01 0.640E-01 -.787E+01   -.195E-05 -.321E-05 -.161E-03
   -.137E+02 -.283E+02 0.530E+02   0.157E+02 0.332E+02 -.590E+02   -.201E+01 -.472E+01 0.586E+01   -.318E-04 -.208E-04 0.233E-03
   -.125E+00 0.501E+00 -.749E+02   0.151E+00 -.540E+00 0.827E+02   -.278E-01 0.367E-01 -.785E+01   -.421E-05 -.179E-05 -.751E-04
   0.163E+02 0.327E+02 -.494E+02   -.186E+02 -.379E+02 0.543E+02   0.235E+01 0.546E+01 -.492E+01   0.141E-05 -.858E-05 0.261E-03
 -----------------------------------------------------------------------------------------------
   -.211E+01 -.103E+02 -.119E+03   0.117E-12 -.398E-12 -.433E-12   0.211E+01 0.103E+02 0.119E+03   -.101E-03 0.843E-03 0.244E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84582      0.70596      0.42576        -0.006909      0.004875     -0.014256
      2.67856      0.61657      7.41222         0.028942     -0.006494     -0.004721
      2.83614      0.68783     14.23971         0.027333     -0.005940      0.023809
      1.89066      7.54917      6.39228         0.011222     -0.004750     -0.010826
      2.02690      7.57481     13.26928         0.042629     -0.010464      0.017086
      1.88917      7.55952     20.20738        -0.005725      0.007102     -0.020600
      7.57282      2.12631      0.43838        -0.002059     -0.006973     -0.012312
      7.70108      2.07775      7.42070        -0.008589      0.022641      0.005191
      7.51630      2.11534     14.26658        -0.026441      0.022070      0.018879
     -2.64694      6.12764      6.35771        -0.017087      0.008605     -0.000872
     -2.84919      6.22189     13.24561        -0.006184      0.013388      0.003608
     -2.70747      6.14128     20.19562        -0.006662     -0.010356     -0.022339
      3.95513      5.47205      0.42129         0.006102      0.000304     -0.015022
      3.96455      5.43583      7.33385        -0.019884     -0.054417     -0.003452
      3.93941      5.41386     14.23349        -0.016774     -0.044567      0.005356
      0.84518      2.94770      6.42934        -0.006158     -0.024002      0.001782
      0.78594      2.72273     13.32086        -0.028350     -0.029252      0.047953
      0.83819      2.88892     20.21597         0.013218      0.009977     -0.013188
      1.94828      7.63198      3.89443        -0.004868     -0.011874     -0.013207
      1.89399      7.54319     10.77437         0.047942      0.020754      0.031919
      1.93143      7.59499     17.70596        -0.001148     -0.005613     -0.010908
      2.93173      0.74443      2.92820         0.005562     -0.007881     -0.013267
      2.98727      0.75085      9.89145         0.039519     -0.011416      0.001234
      2.89296      0.70817     16.74223         0.009987     -0.018696      0.000776
     -2.71914      6.16774      3.85975         0.007490      0.002243     -0.009232
     -2.69928      6.15594     10.75820        -0.034138      0.010158      0.015061
     -2.73871      6.15113     17.69295         0.003570      0.004001     -0.012132
      7.47138      2.17087      2.93803         0.000295      0.006718     -0.011517
      7.36585      2.20382      9.89079        -0.034692      0.003106      0.005358
      7.45959      2.15711     16.76442         0.001173      0.009287      0.002474
      0.84279      2.74675      3.92570        -0.014366     -0.005693     -0.007116
      0.76164      2.58051     10.86504        -0.014472     -0.142401      0.057792
      0.82264      2.81285     17.71650        -0.006639     -0.001138      0.001007
      3.97219      5.42812      2.92344        -0.010529      0.000249     -0.014429
      3.96055      5.45348      9.84240         0.009639     -0.016820     -0.001076
      3.95773      5.41951     16.74021        -0.007704      0.020623     -0.008504
     -0.82683      4.03993      1.69006        -0.003057      0.000148      0.001901
     -0.83389      4.04299      8.67824        -0.002431      0.000857      0.023319
     -0.84748      4.01834     15.50286         0.022857      0.027557      0.003729
      5.64618      4.26972      5.10752         0.004343      0.010802     -0.004549
      5.65156      4.22689     12.00518         0.006996     -0.011800      0.005607
      5.62924      4.25292     18.94259        -0.010688     -0.004120     -0.003850
      1.72481      5.54864      1.68062        -0.000715     -0.003356     -0.000664
      1.72316      5.56851      8.59000        -0.002247      0.004903      0.013604
      1.71368      5.52782     15.49560        -0.039465      0.006983     -0.007199
      3.07585      2.75638      5.15634        -0.018703     -0.007217     -0.003229
      3.04433      2.71479     12.05090        -0.023182     -0.060149      0.020245
      3.07019      2.75733     18.94223         0.009175     -0.003445      0.001264
     -0.84762      7.01349      1.65893         0.000367      0.000289     -0.001575
     -0.86142      7.00364      8.59620         0.040620     -0.005203     -0.010318
     -0.87520      6.98393     15.47258         0.017011     -0.046750     -0.003737
      5.67482      1.31637      5.17506         0.003324     -0.014856     -0.000732
      5.63906      1.25474     12.05723         0.024629      0.005017      0.009245
      5.64452      1.28994     18.95833        -0.002110      0.006448      0.001622
      5.04140      1.05162      1.61832        -0.000306     -0.000108     -0.000176
      4.97809      1.05918      8.42829         0.018548      0.005341     -0.014540
      5.01971      1.02181     15.44131         0.003391     -0.014100      0.014197
     -0.23797      7.28319      5.10742        -0.002441     -0.008090      0.010651
     -0.17481      7.19178     12.12816         0.037895     -0.006224     -0.010795
     -0.24418      7.25141     18.92243        -0.002223     -0.002725      0.003115
      6.16472      3.85290      1.62170        -0.001992     -0.000443      0.001307
      6.17161      3.84003      8.45788        -0.006019      0.014055     -0.009896
      6.14465      3.84967     15.45060         0.006072      0.006540      0.023756
     -1.34372      4.43281      5.07252        -0.002146      0.001272      0.014774
     -1.37353      4.52110     12.10883         0.006971      0.025085     -0.017660
     -1.36435      4.44339     18.92829        -0.001152     -0.000244      0.000661
      3.16353      3.42301      1.65379         0.000857     -0.001609      0.003557
      3.12593      3.42330      8.60785        -0.034080     -0.019323      0.031390
      3.14440      3.39679     15.48691        -0.007135      0.007119      0.031176
      1.63137      4.87617      5.04666        -0.009595     -0.009509      0.016233
      1.53377      4.74736     11.99904        -0.021151     -0.071052     -0.042964
      1.62681      4.87838     18.90873         0.001821      0.004583     -0.001423
      0.01450      0.01514      1.90620        -0.000367     -0.000137     -0.028523
      4.70574      8.13930      9.00253         0.024353      0.059487     -0.165180
      4.76823      8.27497     15.71705        -0.000918      0.002593      0.001846
      0.01608      0.00340      5.36715        -0.004602     -0.007517     -0.010337
      9.53539      0.00213     12.12179         0.061744      0.064252      0.076332
      0.00648      0.00995     19.16828        -0.000242      0.000997     -0.026821
      1.20485      2.08723      1.66815         0.000399     -0.001045      0.009159
      1.12144      2.00884      8.58611        -0.011208     -0.045646     -0.012059
      1.19662      2.06557     15.55490         0.007645     -0.016827      0.018901
      3.58412      6.21660      5.08945        -0.003393     -0.010885      0.005829
      3.50008      6.03337     12.05534         0.002927     -0.015359     -0.012082
      3.58394      6.20974     18.95329         0.000989      0.001515      0.004199
      7.17310      0.01696      1.65815        -0.000600     -0.000827      0.005265
      7.11144      0.02089      8.54239        -0.006559      0.000072     -0.029280
      7.16097      0.00274     15.52430         0.010149      0.006750      0.002498
      2.39586      0.01946      5.08625        -0.001822     -0.001067      0.006776
      2.63737     -0.01460     12.04015         0.017130      0.013562     -0.004309
      2.39983      0.00737     18.95589        -0.000739     -0.002492      0.007446
     -3.56959      6.21530      1.64621        -0.000333     -0.000535      0.005736
     -3.46803      6.19932      8.49320        -0.043728     -0.008459     -0.016988
      5.96426      6.21091     15.50954        -0.008966      0.007777     -0.005998
     -1.18255      2.07113      5.10303        -0.006411     -0.004589      0.008247
      8.06852      2.27928     12.06240        -0.072892      0.022124     -0.003680
     -1.19142      2.08217     18.96475         0.000957      0.000514      0.010202
      0.03438      5.50881      6.82292         0.002230     -0.013369      0.009380
      0.01800      5.47721     13.83382         0.003603     -0.014287     -0.013277
      0.01826      5.52151     20.68557        -0.000027     -0.002245      0.009462
      4.75046      2.85368      6.79269        -0.017291      0.007666     -0.002067
      4.74382      2.77279     13.78074        -0.007796     -0.002534      0.016368
      4.77427      2.78229     20.65977        -0.000539      0.001123      0.009799
      4.80119      2.76092      3.38094         0.000443     -0.004156      0.007034
      4.76716      2.72741     10.25637        -0.013516     -0.004054     -0.007904
      4.78905      2.75341     17.24839         0.003397     -0.006098      0.005348
      0.00214      5.56220      3.35899        -0.001856     -0.000634      0.009437
     -0.00054      5.57719     10.28552        -0.001739      0.011639     -0.009571
     -0.01045      5.52728     17.23403        -0.001489      0.001411      0.008345
      3.68791      0.27190      1.65637         0.001533     -0.003674      0.037133
      3.64541      0.25784      8.56975         0.032571      0.000640     -0.018019
      3.66592      0.24334     15.48321        -0.007941      0.059416     -0.009928
      1.12056      8.05348      5.13849        -0.003572      0.013942      0.009542
      1.16151      8.00394     12.06110         0.044367     -0.015247     -0.050488
      1.10922      8.03166     18.95273         0.012649     -0.013720      0.036526
      7.51576      3.06944      1.67125        -0.000639      0.002851      0.037306
      7.51838      3.06522      8.60098        -0.015011      0.004156     -0.021665
      7.48947      3.05877     15.50714        -0.060295     -0.028977      0.004004
     -2.68778      5.22684      5.09272        -0.019515     -0.016466      0.008221
     -2.74869      5.27021     12.03029        -0.010885      0.040426     -0.038489
     -2.71686      5.22578     18.94377         0.005390      0.019472      0.033006
      3.16875      4.98526      1.67039        -0.003163      0.000688      0.038648
      3.15874      4.98627      8.58259        -0.010271     -0.017250      0.008371
      3.15448      4.95861     15.50169         0.055521     -0.037711     -0.019400
      1.62744      3.31536      5.13587         0.013131     -0.014098      0.014858
      1.56576      3.18264     12.06079        -0.011943     -0.075170     -0.028000
      1.62516      3.31669     18.95050        -0.021345     -0.005592      0.038473
     -4.77035      8.24465      6.34438        -0.013774     -0.015479      0.038699
      0.16367      0.39512     13.00710         0.007537      0.113124     -0.155333
      0.00817      0.00830     20.14680         0.000106     -0.002212      0.022037
      0.01194      0.00687      2.88395        -0.002641     -0.003738      0.024056
      0.25243      0.63521     11.40717         0.018353      0.162543     -0.086147
      4.77217      8.27119     16.69631        -0.001848     -0.002165      0.028638
      4.40770      7.44235      9.62804         0.073467      0.211493      0.040064
 -----------------------------------------------------------------------------------
    total drift:                               -0.000946     -0.001552     -0.001863


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.39789476 eV

  energy  without entropy=     -941.39789476  energy(sigma->0) =     -941.39789476
 
 d Force = 0.1867833E-01[ 0.176E-01, 0.198E-01]  d Energy = 0.1869334E-01-0.150E-04
 d Force = 0.3724071E+00[ 0.346E+00, 0.399E+00]  d Ewald  = 0.3724496E+00-0.425E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.68748     -4.47264     -0.40384
     -4.47264    -51.58833     -0.81397
     -0.40384     -0.81397    -49.86313
  FORCES: max atom, RMS     0.227446    0.048875
  FORCE total and by dimension    0.563655    0.211493
  Stress total and by dimension   86.947216   51.588326
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.153E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5022
 eigenvalue spectrum of G is  0.3744  0.6300


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61452.22 KBytes
  max/ min on nodes  :       5752.99       4783.91

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   14.25: real time   14.31


----------------------------------------- Iteration   33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) : 0.4851619E-02  (-0.3310481E-01)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8783883 magnetization 

 Broyden mixing:
  rms(total) = 0.20696E-01    rms(broyden)= 0.20642E-01
  rms(prec ) = 0.20944E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.49266020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77590524
  PAW double counting   =    101756.43419686  -101752.81420990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99815786
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39304322 eV

  energy without entropy =     -941.39304322  energy(sigma->0) =     -941.39304322


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7923362E-03  (-0.9560118E-03)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8781978 magnetization 

 Broyden mixing:
  rms(total) = 0.76939E-02    rms(broyden)= 0.76739E-02
  rms(prec ) = 0.81448E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0816
  1.0816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.43353418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77197439
  PAW double counting   =    101757.39400845  -101753.77470208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05346478
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39383555 eV

  energy without entropy =     -941.39383555  energy(sigma->0) =     -941.39383555


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4365
 total energy-change (2. order) : 0.1286485E-03  (-0.3075797E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8781716 magnetization 

 Broyden mixing:
  rms(total) = 0.41672E-02    rms(broyden)= 0.41639E-02
  rms(prec ) = 0.44594E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5658
  1.0041  2.1276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.42463745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77104757
  PAW double counting   =    101757.50798107  -101753.88832276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06165798
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39370690 eV

  energy without entropy =     -941.39370690  energy(sigma->0) =     -941.39370690


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.13

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) : 0.3533850E-04  (-0.2190744E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8781389 magnetization 

 Broyden mixing:
  rms(total) = 0.11105E-02    rms(broyden)= 0.11076E-02
  rms(prec ) = 0.12296E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4292
  2.1226  1.0826  1.0826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.42774200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77083770
  PAW double counting   =    101757.73424987  -101754.11384118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05905861
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39367157 eV

  energy without entropy =     -941.39367157  energy(sigma->0) =     -941.39367157


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  5074
 total energy-change (2. order) : 0.4590082E-05  (-0.2009546E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8781527 magnetization 

 Broyden mixing:
  rms(total) = 0.54148E-03    rms(broyden)= 0.54088E-03
  rms(prec ) = 0.60436E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  2.3517  0.9689  1.1243  1.1243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.42697862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77074137
  PAW double counting   =    101757.79137620  -101754.17051667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06017190
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39366698 eV

  energy without entropy =     -941.39366698  energy(sigma->0) =     -941.39366698


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   33(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.59: real time    0.59
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.95

 eigenvalue-minimisations  :  2991
 total energy-change (2. order) : 0.4718459E-06  (-0.3140647E-06)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8781527 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36651783
  -Hartree energ DENC   =    -17300.42818081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77076734
  PAW double counting   =    101757.83268681  -101754.21153590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05928658
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.39366650 eV

  energy without entropy =     -941.39366650  energy(sigma->0) =     -941.39366650


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2420       2 -71.5930       3 -71.5935       4 -71.3399       5 -71.7989
       6 -71.2538       7 -71.2280       8 -71.5766       9 -71.6368      10 -71.3714
      11 -71.7172      12 -71.2558      13 -71.2445      14 -71.5046      15 -71.6211
      16 -71.3141      17 -71.7943      18 -71.2500      19 -71.3010      20 -71.8047
      21 -71.3294      22 -71.2246      23 -71.6379      24 -71.4579      25 -71.3324
      26 -71.7448      27 -71.3238      28 -71.2126      29 -71.6835      30 -71.4749
      31 -71.2881      32 -71.9374      33 -71.3449      34 -71.2229      35 -71.6736
      36 -71.4717      37 -71.4550      38 -71.8132      39 -71.7680      40 -71.5800
      41 -72.0431      42 -71.5207      43 -71.4607      44 -71.7312      45 -71.7841
      46 -71.5795      47 -72.0007      48 -71.5259      49 -71.4656      50 -71.8184
      51 -71.7460      52 -71.5493      53 -72.1072      54 -71.5196      55 -71.4391
      56 -71.8117      57 -71.7198      58 -71.5255      59 -72.1581      60 -71.4997
      61 -71.4273      62 -71.8031      63 -71.7355      64 -71.5398      65 -72.0672
      66 -71.4988      67 -71.4380      68 -71.7241      69 -71.7466      70 -71.5322
      71 -72.1117      72 -71.5015      73 -70.9090      74 -71.1194      75 -71.1764
      76 -71.0375      77 -74.5778      78 -70.9666      79 -44.3254      80 -44.9273
      81 -44.5112      82 -44.4308      83 -45.1646      84 -44.3873      85 -44.3201
      86 -44.6104      87 -44.5640      88 -44.4457      89 -45.0371      90 -44.3798
      91 -44.3118      92 -44.6977      93 -44.5753      94 -44.4412      95 -45.1058
      96 -44.3723      97 -44.8811      98 -44.9891      99 -44.6550     100 -44.6964
     101 -45.0095     102 -44.5685     103 -44.7047     104 -45.1171     105 -44.8090
     106 -44.5840     107 -45.0148     108 -44.7207     109 -86.2772     110 -86.6481
     111 -86.5646     112 -86.3652     113 -86.8848     114 -86.3359     115 -86.2691
     116 -86.6498     117 -86.5835     118 -86.3857     119 -86.8182     120 -86.3349
     121 -86.2773     122 -86.6009     123 -86.5861     124 -86.3687     125 -86.8997
     126 -86.3396     127 -35.7571     128 -38.2023     129 -35.6727     130 -35.6316
     131 -37.9581     132 -35.8704     133 -35.8814
 
 
 
 E-fermi :   2.2832     XC(G=0): -10.0051     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2878      2.00000
      2     -36.2526      2.00000
      3     -36.2247      2.00000
      4     -36.1838      2.00000
      5     -36.1367      2.00000
      6     -36.1277      2.00000
      7     -36.1131      2.00000
      8     -36.0319      2.00000
      9     -35.9861      2.00000
     10     -35.9203      2.00000
     11     -35.8400      2.00000
     12     -35.8291      2.00000
     13     -35.8226      2.00000
     14     -35.8092      2.00000
     15     -35.7665      2.00000
     16     -35.7398      2.00000
     17     -35.7036      2.00000
     18     -35.7005      2.00000
     19     -35.6910      2.00000
     20     -35.6874      2.00000
     21     -35.6442      2.00000
     22     -35.5685      2.00000
     23     -35.5632      2.00000
     24     -35.5547      2.00000
     25     -35.5118      2.00000
     26     -35.5044      2.00000
     27     -35.4973      2.00000
     28     -35.4486      2.00000
     29     -35.4439      2.00000
     30     -35.4367      2.00000
     31     -19.2829      2.00000
     32     -18.6362      2.00000
     33     -18.5546      2.00000
     34     -18.4995      2.00000
     35     -18.3600      2.00000
     36     -18.3426      2.00000
     37     -18.3105      2.00000
     38     -18.2705      2.00000
     39     -18.2303      2.00000
     40     -18.2141      2.00000
     41     -18.1077      2.00000
     42     -18.0730      2.00000
     43     -18.0503      2.00000
     44     -18.0376      2.00000
     45     -18.0129      2.00000
     46     -18.0111      2.00000
     47     -17.9689      2.00000
     48     -17.8901      2.00000
     49     -17.8847      2.00000
     50     -17.6705      2.00000
     51     -17.5899      2.00000
     52     -17.5251      2.00000
     53     -17.4979      2.00000
     54     -17.4797      2.00000
     55     -17.4334      2.00000
     56     -17.4082      2.00000
     57     -17.3789      2.00000
     58     -17.3692      2.00000
     59     -17.3587      2.00000
     60     -17.3355      2.00000
     61     -17.2943      2.00000
     62     -17.2887      2.00000
     63     -17.2869      2.00000
     64     -17.2746      2.00000
     65     -17.2577      2.00000
     66     -17.2310      2.00000
     67     -17.2034      2.00000
     68     -17.1896      2.00000
     69     -17.1806      2.00000
     70     -17.1569      2.00000
     71     -17.1539      2.00000
     72     -17.1363      2.00000
     73     -17.1286      2.00000
     74     -17.1215      2.00000
     75     -17.0877      2.00000
     76     -17.0775      2.00000
     77     -17.0727      2.00000
     78     -17.0616      2.00000
     79     -17.0538      2.00000
     80     -17.0455      2.00000
     81     -17.0377      2.00000
     82     -17.0331      2.00000
     83     -17.0244      2.00000
     84     -16.9989      2.00000
     85     -16.9872      2.00000
     86     -16.9741      2.00000
     87     -16.9722      2.00000
     88     -16.9509      2.00000
     89     -16.9454      2.00000
     90     -16.9449      2.00000
     91     -16.9395      2.00000
     92     -16.9243      2.00000
     93     -16.9103      2.00000
     94     -16.9031      2.00000
     95     -16.8796      2.00000
     96     -16.8739      2.00000
     97     -16.8673      2.00000
     98     -16.8572      2.00000
     99     -16.8522      2.00000
    100     -16.8493      2.00000
    101     -16.8295      2.00000
    102     -16.8236      2.00000
    103     -16.8175      2.00000
    104     -16.8067      2.00000
    105     -16.7986      2.00000
    106     -16.7851      2.00000
    107     -16.7710      2.00000
    108     -16.7671      2.00000
    109     -16.7612      2.00000
    110     -16.7528      2.00000
    111     -16.7364      2.00000
    112     -16.7257      2.00000
    113     -16.7045      2.00000
    114     -16.6990      2.00000
    115     -16.6961      2.00000
    116     -16.6861      2.00000
    117     -16.6824      2.00000
    118     -16.6778      2.00000
    119     -16.6623      2.00000
    120     -16.6609      2.00000
    121     -16.6391      2.00000
    122     -16.6303      2.00000
    123     -16.6021      2.00000
    124     -16.5997      2.00000
    125     -16.5911      2.00000
    126     -16.5802      2.00000
    127     -16.5688      2.00000
    128     -16.5661      2.00000
    129     -16.5509      2.00000
    130     -16.5476      2.00000
    131     -16.5405      2.00000
    132     -16.4860      2.00000
    133     -16.4781      2.00000
    134     -16.4550      2.00000
    135     -16.4320      2.00000
    136     -16.4292      2.00000
    137     -16.4077      2.00000
    138     -16.3557      2.00000
    139     -16.3500      2.00000
    140     -15.7368      2.00000
    141     -15.6749      2.00000
    142     -15.6616      2.00000
    143     -15.6326      2.00000
    144     -15.5500      2.00000
    145     -15.4982      2.00000
    146     -15.4662      2.00000
    147     -15.4412      2.00000
    148     -15.4224      2.00000
    149     -15.3914      2.00000
    150     -15.3835      2.00000
    151     -15.3671      2.00000
    152     -15.3548      2.00000
    153     -15.3524      2.00000
    154     -15.3386      2.00000
    155     -15.3135      2.00000
    156     -15.3002      2.00000
    157     -15.2813      2.00000
    158     -15.2499      2.00000
    159     -15.2398      2.00000
    160     -15.2059      2.00000
    161     -15.1951      2.00000
    162     -15.1905      2.00000
    163     -15.1802      2.00000
    164     -15.1749      2.00000
    165     -15.1701      2.00000
    166     -15.1594      2.00000
    167     -15.1452      2.00000
    168     -15.1320      2.00000
    169     -15.1256      2.00000
    170     -15.0988      2.00000
    171     -15.0947      2.00000
    172     -15.0697      2.00000
    173     -15.0634      2.00000
    174     -15.0607      2.00000
    175     -15.0201      2.00000
    176     -14.9916      2.00000
    177     -14.9730      2.00000
    178     -14.9716      2.00000
    179     -14.9574      2.00000
    180     -14.9531      2.00000
    181     -14.9391      2.00000
    182     -14.9351      2.00000
    183     -14.9328      2.00000
    184     -14.9310      2.00000
    185     -14.8964      2.00000
    186     -14.8609      2.00000
    187     -14.8564      2.00000
    188     -14.8415      2.00000
    189     -14.8365      2.00000
    190     -14.8301      2.00000
    191     -14.7669      2.00000
    192     -14.7634      2.00000
    193     -14.7483      2.00000
    194     -14.7276      2.00000
    195     -14.7044      2.00000
    196     -14.5918      2.00000
    197     -14.5349      2.00000
    198     -14.4565      2.00000
    199      -7.1382      2.00000
    200      -5.5001      2.00000
    201      -5.2480      2.00000
    202      -5.1936      2.00000
    203      -5.1672      2.00000
    204      -5.1094      2.00000
    205      -4.9949      2.00000
    206      -4.9662      2.00000
    207      -4.9426      2.00000
    208      -4.9240      2.00000
    209      -4.9139      2.00000
    210      -4.8167      2.00000
    211      -4.7412      2.00000
    212      -4.7339      2.00000
    213      -4.6785      2.00000
    214      -4.6692      2.00000
    215      -4.6485      2.00000
    216      -4.5958      2.00000
    217      -4.5915      2.00000
    218      -3.6371      2.00000
    219      -3.3363      2.00000
    220      -3.3107      2.00000
    221      -3.2400      2.00000
    222      -3.1523      2.00000
    223      -3.0957      2.00000
    224      -3.0844      2.00000
    225      -3.0660      2.00000
    226      -3.0555      2.00000
    227      -3.0349      2.00000
    228      -2.9908      2.00000
    229      -2.9463      2.00000
    230      -2.9309      2.00000
    231      -2.9093      2.00000
    232      -2.8782      2.00000
    233      -2.8489      2.00000
    234      -2.8457      2.00000
    235      -2.8356      2.00000
    236      -2.8260      2.00000
    237      -2.8193      2.00000
    238      -2.8024      2.00000
    239      -2.7889      2.00000
    240      -2.7806      2.00000
    241      -2.7607      2.00000
    242      -2.7534      2.00000
    243      -2.7300      2.00000
    244      -2.7194      2.00000
    245      -2.6816      2.00000
    246      -2.6621      2.00000
    247      -2.6571      2.00000
    248      -2.6319      2.00000
    249      -2.6277      2.00000
    250      -2.6112      2.00000
    251      -2.6046      2.00000
    252      -2.5775      2.00000
    253      -2.5649      2.00000
    254      -2.5325      2.00000
    255      -2.5293      2.00000
    256      -2.5195      2.00000
    257      -2.4757      2.00000
    258      -2.4640      2.00000
    259      -2.4518      2.00000
    260      -2.4434      2.00000
    261      -2.3724      2.00000
    262      -2.3568      2.00000
    263      -2.3525      2.00000
    264      -2.3496      2.00000
    265      -2.3359      2.00000
    266      -2.3050      2.00000
    267      -2.2944      2.00000
    268      -2.2846      2.00000
    269      -2.2468      2.00000
    270      -2.2029      2.00000
    271      -2.2001      2.00000
    272      -2.1930      2.00000
    273      -2.1706      2.00000
    274      -2.1655      2.00000
    275      -2.1305      2.00000
    276      -1.9798      2.00000
    277      -1.7888      2.00000
    278      -1.6600      2.00000
    279      -1.3410      2.00000
    280      -1.2608      2.00000
    281      -1.0899      2.00000
    282      -1.0696      2.00000
    283      -1.0362      2.00000
    284      -1.0089      2.00000
    285      -0.9196      2.00000
    286      -0.8990      2.00000
    287      -0.8783      2.00000
    288      -0.8538      2.00000
    289      -0.8417      2.00000
    290      -0.8163      2.00000
    291      -0.7575      2.00000
    292      -0.7441      2.00000
    293      -0.7294      2.00000
    294      -0.7029      2.00000
    295      -0.6753      2.00000
    296      -0.6616      2.00000
    297      -0.6414      2.00000
    298      -0.6234      2.00000
    299      -0.6016      2.00000
    300      -0.5883      2.00000
    301      -0.5868      2.00000
    302      -0.5702      2.00000
    303      -0.5357      2.00000
    304      -0.5259      2.00000
    305      -0.5175      2.00000
    306      -0.5034      2.00000
    307      -0.4456      2.00000
    308      -0.4374      2.00000
    309      -0.4165      2.00000
    310      -0.4111      2.00000
    311      -0.3994      2.00000
    312      -0.3990      2.00000
    313      -0.3960      2.00000
    314      -0.3779      2.00000
    315      -0.3632      2.00000
    316      -0.3434      2.00000
    317      -0.3082      2.00000
    318      -0.2947      2.00000
    319      -0.2840      2.00000
    320      -0.2751      2.00000
    321      -0.2506      2.00000
    322      -0.2379      2.00000
    323      -0.2362      2.00000
    324      -0.2307      2.00000
    325      -0.1799      2.00000
    326      -0.1760      2.00000
    327      -0.1406      2.00000
    328      -0.1240      2.00000
    329      -0.1113      2.00000
    330      -0.0984      2.00000
    331      -0.0925      2.00000
    332      -0.0805      2.00000
    333      -0.0643      2.00000
    334      -0.0576      2.00000
    335      -0.0377      2.00000
    336       0.0052      2.00000
    337       0.0071      2.00000
    338       0.0286      2.00000
    339       0.0814      2.00000
    340       0.1035      2.00000
    341       0.1225      2.00000
    342       0.1279      2.00000
    343       0.1432      2.00000
    344       0.1599      2.00000
    345       0.1874      2.00000
    346       0.2111      2.00000
    347       0.2228      2.00000
    348       0.2394      2.00000
    349       0.2621      2.00000
    350       0.2648      2.00000
    351       0.2851      2.00000
    352       0.2874      2.00000
    353       0.2994      2.00000
    354       0.3147      2.00000
    355       0.3677      2.00000
    356       0.3705      2.00000
    357       0.3983      2.00000
    358       0.4086      2.00000
    359       0.4250      2.00000
    360       0.4309      2.00000
    361       0.4448      2.00000
    362       0.4496      2.00000
    363       0.5220      2.00000
    364       0.5241      2.00000
    365       0.5654      2.00000
    366       0.6444      2.00000
    367       0.6475      2.00000
    368       0.7730      2.00000
    369       0.7927      2.00000
    370       0.8686      2.00000
    371       0.9011      2.00000
    372       0.9067      2.00000
    373       0.9551      2.00000
    374       0.9905      2.00000
    375       1.0081      2.00000
    376       1.0228      2.00000
    377       1.0482      2.00000
    378       1.0564      2.00000
    379       1.0772      2.00000
    380       1.0928      2.00000
    381       1.1159      2.00000
    382       1.1216      2.00000
    383       1.1317      2.00000
    384       1.1569      2.00000
    385       1.1699      2.00000
    386       1.1793      2.00000
    387       1.1996      2.00000
    388       1.2189      2.00000
    389       1.2414      2.00000
    390       1.2463      2.00000
    391       1.2565      2.00000
    392       1.2732      2.00000
    393       1.2877      2.00000
    394       1.2973      2.00000
    395       1.3266      2.00000
    396       1.3470      2.00000
    397       1.3621      2.00000
    398       1.4005      2.00000
    399       1.4307      2.00000
    400       1.4401      2.00000
    401       1.4453      2.00000
    402       1.4584      2.00000
    403       1.4660      2.00000
    404       1.4752      2.00000
    405       1.4795      2.00000
    406       1.4961      2.00000
    407       1.5067      2.00000
    408       1.5492      2.00000
    409       1.5597      2.00000
    410       1.5709      2.00000
    411       1.5730      2.00000
    412       1.5868      2.00000
    413       1.5983      2.00000
    414       1.6011      2.00000
    415       1.6479      2.00000
    416       1.6548      2.00000
    417       1.6654      2.00000
    418       1.6938      2.00000
    419       1.7105      2.00000
    420       1.7369      2.00000
    421       1.7502      2.00000
    422       1.7743      2.00000
    423       1.7904      2.00000
    424       1.8202      2.00000
    425       1.8258      2.00000
    426       1.8766      2.00000
    427       1.9073      2.00000
    428       1.9103      2.00000
    429       1.9208      2.00000
    430       1.9861      2.00000
    431       1.9887      2.00000
    432       2.0035      2.00000
    433       6.7746      0.00000
    434       7.5539      0.00000
    435       7.7167      0.00000
    436       8.0890      0.00000
    437       8.1477      0.00000
    438       8.1591      0.00000
    439       8.2040      0.00000
    440       8.3939      0.00000
    441       8.4321      0.00000
    442       8.4860      0.00000
    443       8.5318      0.00000
    444       8.5536      0.00000
    445       8.5577      0.00000
    446       8.5785      0.00000
    447       8.5848      0.00000
    448       8.6146      0.00000
    449       8.6353      0.00000
    450       8.6784      0.00000
    451       8.7049      0.00000
    452       8.7309      0.00000
    453       8.7539      0.00000
    454       8.7628      0.00000
    455       8.8364      0.00000
    456       8.8487      0.00000
    457       8.8770      0.00000
    458       8.9086      0.00000
    459       8.9156      0.00000
    460       8.9323      0.00000
    461       8.9367      0.00000
    462       8.9482      0.00000
    463       8.9644      0.00000
    464       8.9770      0.00000
    465       8.9940      0.00000
    466       9.0100      0.00000
    467       9.0245      0.00000
    468       9.0507      0.00000
    469       9.0788      0.00000
    470       9.1317      0.00000
    471       9.1530      0.00000
    472       9.1605      0.00000
    473       9.1855      0.00000
    474       9.2025      0.00000
    475       9.2159      0.00000
    476       9.2326      0.00000
    477       9.2593      0.00000
    478       9.2658      0.00000
    479       9.2828      0.00000
    480       9.2931      0.00000
    481       9.2993      0.00000
    482       9.3116      0.00000
    483       9.3167      0.00000
    484       9.3334      0.00000
    485       9.3583      0.00000
    486       9.3770      0.00000
    487       9.4043      0.00000
    488       9.4401      0.00000
    489       9.4448      0.00000
    490       9.4566      0.00000
    491       9.4587      0.00000
    492       9.4797      0.00000
    493       9.4851      0.00000
    494       9.4988      0.00000
    495       9.5085      0.00000
    496       9.5202      0.00000
    497       9.5272      0.00000
    498       9.5435      0.00000
    499       9.5818      0.00000
    500       9.5940      0.00000
    501       9.5983      0.00000
    502       9.6255      0.00000
    503       9.6335      0.00000
    504       9.6426      0.00000
    505       9.6560      0.00000
    506       9.6746      0.00000
    507       9.6790      0.00000
    508       9.6998      0.00000
    509       9.7046      0.00000
    510       9.7305      0.00000
    511       9.7436      0.00000
    512       9.7535      0.00000
    513       9.7648      0.00000
    514       9.7715      0.00000
    515       9.7919      0.00000
    516       9.8087      0.00000
    517       9.8171      0.00000
    518       9.8329      0.00000
    519       9.8452      0.00000
    520       9.8541      0.00000
    521       9.8820      0.00000
    522       9.8874      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2878      2.00000
      2     -36.2526      2.00000
      3     -36.2247      2.00000
      4     -36.1838      2.00000
      5     -36.1367      2.00000
      6     -36.1277      2.00000
      7     -36.1131      2.00000
      8     -36.0319      2.00000
      9     -35.9861      2.00000
     10     -35.9203      2.00000
     11     -35.8400      2.00000
     12     -35.8291      2.00000
     13     -35.8226      2.00000
     14     -35.8092      2.00000
     15     -35.7665      2.00000
     16     -35.7398      2.00000
     17     -35.7036      2.00000
     18     -35.7005      2.00000
     19     -35.6910      2.00000
     20     -35.6874      2.00000
     21     -35.6442      2.00000
     22     -35.5685      2.00000
     23     -35.5632      2.00000
     24     -35.5547      2.00000
     25     -35.5118      2.00000
     26     -35.5044      2.00000
     27     -35.4972      2.00000
     28     -35.4486      2.00000
     29     -35.4439      2.00000
     30     -35.4367      2.00000
     31     -19.2911      2.00000
     32     -18.6621      2.00000
     33     -18.5179      2.00000
     34     -18.4690      2.00000
     35     -18.3912      2.00000
     36     -18.3312      2.00000
     37     -18.3197      2.00000
     38     -18.2674      2.00000
     39     -18.2277      2.00000
     40     -18.1893      2.00000
     41     -18.1224      2.00000
     42     -18.0936      2.00000
     43     -18.0610      2.00000
     44     -18.0378      2.00000
     45     -18.0089      2.00000
     46     -18.0005      2.00000
     47     -17.9739      2.00000
     48     -17.9099      2.00000
     49     -17.8579      2.00000
     50     -17.6328      2.00000
     51     -17.6076      2.00000
     52     -17.5400      2.00000
     53     -17.4764      2.00000
     54     -17.4605      2.00000
     55     -17.4514      2.00000
     56     -17.4241      2.00000
     57     -17.3892      2.00000
     58     -17.3637      2.00000
     59     -17.3388      2.00000
     60     -17.3185      2.00000
     61     -17.3059      2.00000
     62     -17.2961      2.00000
     63     -17.2854      2.00000
     64     -17.2581      2.00000
     65     -17.2417      2.00000
     66     -17.2146      2.00000
     67     -17.2080      2.00000
     68     -17.1935      2.00000
     69     -17.1854      2.00000
     70     -17.1716      2.00000
     71     -17.1641      2.00000
     72     -17.1490      2.00000
     73     -17.1222      2.00000
     74     -17.1123      2.00000
     75     -17.0976      2.00000
     76     -17.0956      2.00000
     77     -17.0788      2.00000
     78     -17.0668      2.00000
     79     -17.0597      2.00000
     80     -17.0496      2.00000
     81     -17.0377      2.00000
     82     -17.0251      2.00000
     83     -17.0192      2.00000
     84     -17.0154      2.00000
     85     -16.9880      2.00000
     86     -16.9767      2.00000
     87     -16.9742      2.00000
     88     -16.9591      2.00000
     89     -16.9521      2.00000
     90     -16.9395      2.00000
     91     -16.9350      2.00000
     92     -16.9278      2.00000
     93     -16.9135      2.00000
     94     -16.8929      2.00000
     95     -16.8893      2.00000
     96     -16.8814      2.00000
     97     -16.8721      2.00000
     98     -16.8583      2.00000
     99     -16.8565      2.00000
    100     -16.8401      2.00000
    101     -16.8275      2.00000
    102     -16.8184      2.00000
    103     -16.8089      2.00000
    104     -16.8014      2.00000
    105     -16.7938      2.00000
    106     -16.7795      2.00000
    107     -16.7689      2.00000
    108     -16.7665      2.00000
    109     -16.7522      2.00000
    110     -16.7430      2.00000
    111     -16.7404      2.00000
    112     -16.7281      2.00000
    113     -16.7201      2.00000
    114     -16.7091      2.00000
    115     -16.7034      2.00000
    116     -16.7009      2.00000
    117     -16.6911      2.00000
    118     -16.6774      2.00000
    119     -16.6644      2.00000
    120     -16.6388      2.00000
    121     -16.6308      2.00000
    122     -16.6218      2.00000
    123     -16.6063      2.00000
    124     -16.5921      2.00000
    125     -16.5893      2.00000
    126     -16.5833      2.00000
    127     -16.5777      2.00000
    128     -16.5629      2.00000
    129     -16.5503      2.00000
    130     -16.5486      2.00000
    131     -16.5359      2.00000
    132     -16.5020      2.00000
    133     -16.4761      2.00000
    134     -16.4527      2.00000
    135     -16.4385      2.00000
    136     -16.4120      2.00000
    137     -16.3978      2.00000
    138     -16.3714      2.00000
    139     -16.3485      2.00000
    140     -15.7432      2.00000
    141     -15.6824      2.00000
    142     -15.6434      2.00000
    143     -15.6133      2.00000
    144     -15.5376      2.00000
    145     -15.4970      2.00000
    146     -15.4780      2.00000
    147     -15.4573      2.00000
    148     -15.4322      2.00000
    149     -15.4039      2.00000
    150     -15.3708      2.00000
    151     -15.3693      2.00000
    152     -15.3591      2.00000
    153     -15.3441      2.00000
    154     -15.3278      2.00000
    155     -15.3129      2.00000
    156     -15.2990      2.00000
    157     -15.2854      2.00000
    158     -15.2493      2.00000
    159     -15.2350      2.00000
    160     -15.2211      2.00000
    161     -15.2108      2.00000
    162     -15.1957      2.00000
    163     -15.1876      2.00000
    164     -15.1823      2.00000
    165     -15.1779      2.00000
    166     -15.1646      2.00000
    167     -15.1468      2.00000
    168     -15.1388      2.00000
    169     -15.1214      2.00000
    170     -15.0963      2.00000
    171     -15.0779      2.00000
    172     -15.0762      2.00000
    173     -15.0553      2.00000
    174     -15.0471      2.00000
    175     -15.0381      2.00000
    176     -15.0172      2.00000
    177     -15.0078      2.00000
    178     -14.9861      2.00000
    179     -14.9763      2.00000
    180     -14.9584      2.00000
    181     -14.9324      2.00000
    182     -14.9199      2.00000
    183     -14.9157      2.00000
    184     -14.8971      2.00000
    185     -14.8883      2.00000
    186     -14.8703      2.00000
    187     -14.8569      2.00000
    188     -14.8456      2.00000
    189     -14.8283      2.00000
    190     -14.7985      2.00000
    191     -14.7765      2.00000
    192     -14.7618      2.00000
    193     -14.7405      2.00000
    194     -14.7165      2.00000
    195     -14.6866      2.00000
    196     -14.5827      2.00000
    197     -14.5229      2.00000
    198     -14.4600      2.00000
    199      -7.1386      2.00000
    200      -5.4171      2.00000
    201      -5.2987      2.00000
    202      -5.2139      2.00000
    203      -5.1017      2.00000
    204      -5.0657      2.00000
    205      -5.0065      2.00000
    206      -4.9785      2.00000
    207      -4.9640      2.00000
    208      -4.9285      2.00000
    209      -4.8842      2.00000
    210      -4.8049      2.00000
    211      -4.7938      2.00000
    212      -4.7524      2.00000
    213      -4.7028      2.00000
    214      -4.6795      2.00000
    215      -4.6615      2.00000
    216      -4.6070      2.00000
    217      -4.5397      2.00000
    218      -3.7670      2.00000
    219      -3.4207      2.00000
    220      -3.3950      2.00000
    221      -3.2744      2.00000
    222      -3.1988      2.00000
    223      -3.1352      2.00000
    224      -3.1132      2.00000
    225      -3.0944      2.00000
    226      -3.0719      2.00000
    227      -3.0563      2.00000
    228      -3.0123      2.00000
    229      -2.9858      2.00000
    230      -2.9648      2.00000
    231      -2.9587      2.00000
    232      -2.9276      2.00000
    233      -2.9245      2.00000
    234      -2.8996      2.00000
    235      -2.8595      2.00000
    236      -2.8052      2.00000
    237      -2.7906      2.00000
    238      -2.7758      2.00000
    239      -2.7719      2.00000
    240      -2.7557      2.00000
    241      -2.7382      2.00000
    242      -2.7316      2.00000
    243      -2.7176      2.00000
    244      -2.7007      2.00000
    245      -2.6834      2.00000
    246      -2.6685      2.00000
    247      -2.6513      2.00000
    248      -2.6372      2.00000
    249      -2.6284      2.00000
    250      -2.5922      2.00000
    251      -2.5900      2.00000
    252      -2.5755      2.00000
    253      -2.5594      2.00000
    254      -2.5375      2.00000
    255      -2.5162      2.00000
    256      -2.4946      2.00000
    257      -2.4848      2.00000
    258      -2.4592      2.00000
    259      -2.4451      2.00000
    260      -2.3992      2.00000
    261      -2.3828      2.00000
    262      -2.3721      2.00000
    263      -2.3460      2.00000
    264      -2.3338      2.00000
    265      -2.2823      2.00000
    266      -2.2693      2.00000
    267      -2.2372      2.00000
    268      -2.2228      2.00000
    269      -2.2022      2.00000
    270      -2.1746      2.00000
    271      -2.1599      2.00000
    272      -2.1421      2.00000
    273      -2.1197      2.00000
    274      -2.0922      2.00000
    275      -2.0548      2.00000
    276      -1.9740      2.00000
    277      -1.7932      2.00000
    278      -1.6549      2.00000
    279      -1.2004      2.00000
    280      -1.1446      2.00000
    281      -1.0752      2.00000
    282      -1.0575      2.00000
    283      -0.9781      2.00000
    284      -0.9729      2.00000
    285      -0.9453      2.00000
    286      -0.8615      2.00000
    287      -0.8398      2.00000
    288      -0.8216      2.00000
    289      -0.7960      2.00000
    290      -0.7768      2.00000
    291      -0.7495      2.00000
    292      -0.7357      2.00000
    293      -0.7215      2.00000
    294      -0.7045      2.00000
    295      -0.6923      2.00000
    296      -0.6709      2.00000
    297      -0.6546      2.00000
    298      -0.6392      2.00000
    299      -0.6126      2.00000
    300      -0.6050      2.00000
    301      -0.5968      2.00000
    302      -0.5643      2.00000
    303      -0.5491      2.00000
    304      -0.5389      2.00000
    305      -0.4992      2.00000
    306      -0.4907      2.00000
    307      -0.4686      2.00000
    308      -0.4559      2.00000
    309      -0.4376      2.00000
    310      -0.4229      2.00000
    311      -0.3939      2.00000
    312      -0.3705      2.00000
    313      -0.3637      2.00000
    314      -0.3562      2.00000
    315      -0.3424      2.00000
    316      -0.3331      2.00000
    317      -0.3054      2.00000
    318      -0.3001      2.00000
    319      -0.2904      2.00000
    320      -0.2840      2.00000
    321      -0.2609      2.00000
    322      -0.2356      2.00000
    323      -0.2258      2.00000
    324      -0.2243      2.00000
    325      -0.2109      2.00000
    326      -0.1943      2.00000
    327      -0.1756      2.00000
    328      -0.1490      2.00000
    329      -0.1469      2.00000
    330      -0.1269      2.00000
    331      -0.1187      2.00000
    332      -0.1090      2.00000
    333      -0.0704      2.00000
    334      -0.0609      2.00000
    335      -0.0453      2.00000
    336      -0.0046      2.00000
    337       0.0124      2.00000
    338       0.0152      2.00000
    339       0.0418      2.00000
    340       0.0485      2.00000
    341       0.0643      2.00000
    342       0.0885      2.00000
    343       0.0975      2.00000
    344       0.1225      2.00000
    345       0.1594      2.00000
    346       0.1731      2.00000
    347       0.2009      2.00000
    348       0.2216      2.00000
    349       0.2305      2.00000
    350       0.2444      2.00000
    351       0.2552      2.00000
    352       0.2823      2.00000
    353       0.3032      2.00000
    354       0.3333      2.00000
    355       0.3450      2.00000
    356       0.3748      2.00000
    357       0.4132      2.00000
    358       0.4243      2.00000
    359       0.4578      2.00000
    360       0.4722      2.00000
    361       0.4889      2.00000
    362       0.5282      2.00000
    363       0.5502      2.00000
    364       0.5658      2.00000
    365       0.6442      2.00000
    366       0.6784      2.00000
    367       0.6966      2.00000
    368       0.7168      2.00000
    369       0.7350      2.00000
    370       0.7981      2.00000
    371       0.8657      2.00000
    372       0.9015      2.00000
    373       0.9481      2.00000
    374       0.9759      2.00000
    375       0.9975      2.00000
    376       1.0341      2.00000
    377       1.0680      2.00000
    378       1.0874      2.00000
    379       1.1030      2.00000
    380       1.1142      2.00000
    381       1.1302      2.00000
    382       1.1601      2.00000
    383       1.1663      2.00000
    384       1.1705      2.00000
    385       1.2148      2.00000
    386       1.2235      2.00000
    387       1.2384      2.00000
    388       1.2478      2.00000
    389       1.2531      2.00000
    390       1.2649      2.00000
    391       1.2906      2.00000
    392       1.2966      2.00000
    393       1.3099      2.00000
    394       1.3153      2.00000
    395       1.3352      2.00000
    396       1.3558      2.00000
    397       1.3640      2.00000
    398       1.3930      2.00000
    399       1.3982      2.00000
    400       1.4166      2.00000
    401       1.4352      2.00000
    402       1.4404      2.00000
    403       1.4625      2.00000
    404       1.4720      2.00000
    405       1.4742      2.00000
    406       1.4892      2.00000
    407       1.5051      2.00000
    408       1.5112      2.00000
    409       1.5159      2.00000
    410       1.5378      2.00000
    411       1.5554      2.00000
    412       1.5691      2.00000
    413       1.5896      2.00000
    414       1.6010      2.00000
    415       1.6169      2.00000
    416       1.6229      2.00000
    417       1.6457      2.00000
    418       1.6546      2.00000
    419       1.6893      2.00000
    420       1.7072      2.00000
    421       1.7180      2.00000
    422       1.7364      2.00000
    423       1.7633      2.00000
    424       1.7772      2.00000
    425       1.7902      2.00000
    426       1.8083      2.00000
    427       1.8338      2.00000
    428       1.8797      2.00000
    429       1.9294      2.00000
    430       1.9595      2.00000
    431       1.9933      2.00000
    432       2.0395      2.00000
    433       7.1661      0.00000
    434       7.9124      0.00000
    435       7.9801      0.00000
    436       8.0699      0.00000
    437       8.1060      0.00000
    438       8.1790      0.00000
    439       8.2391      0.00000
    440       8.2930      0.00000
    441       8.3810      0.00000
    442       8.4600      0.00000
    443       8.4793      0.00000
    444       8.4947      0.00000
    445       8.5401      0.00000
    446       8.5656      0.00000
    447       8.5947      0.00000
    448       8.6017      0.00000
    449       8.6488      0.00000
    450       8.6847      0.00000
    451       8.7106      0.00000
    452       8.7294      0.00000
    453       8.7558      0.00000
    454       8.7977      0.00000
    455       8.8193      0.00000
    456       8.8291      0.00000
    457       8.8613      0.00000
    458       8.8790      0.00000
    459       8.8977      0.00000
    460       8.9106      0.00000
    461       8.9441      0.00000
    462       8.9740      0.00000
    463       9.0007      0.00000
    464       9.0130      0.00000
    465       9.0241      0.00000
    466       9.0293      0.00000
    467       9.0885      0.00000
    468       9.0916      0.00000
    469       9.1167      0.00000
    470       9.1300      0.00000
    471       9.1482      0.00000
    472       9.1669      0.00000
    473       9.1773      0.00000
    474       9.1977      0.00000
    475       9.2028      0.00000
    476       9.2182      0.00000
    477       9.2279      0.00000
    478       9.2562      0.00000
    479       9.2650      0.00000
    480       9.2739      0.00000
    481       9.2916      0.00000
    482       9.3128      0.00000
    483       9.3188      0.00000
    484       9.3363      0.00000
    485       9.3589      0.00000
    486       9.3669      0.00000
    487       9.3820      0.00000
    488       9.3953      0.00000
    489       9.4007      0.00000
    490       9.4104      0.00000
    491       9.4186      0.00000
    492       9.4434      0.00000
    493       9.4574      0.00000
    494       9.4662      0.00000
    495       9.4838      0.00000
    496       9.5159      0.00000
    497       9.5231      0.00000
    498       9.5398      0.00000
    499       9.5446      0.00000
    500       9.5619      0.00000
    501       9.5731      0.00000
    502       9.5901      0.00000
    503       9.6038      0.00000
    504       9.6086      0.00000
    505       9.6143      0.00000
    506       9.6395      0.00000
    507       9.6488      0.00000
    508       9.6687      0.00000
    509       9.6776      0.00000
    510       9.6876      0.00000
    511       9.7042      0.00000
    512       9.7149      0.00000
    513       9.7269      0.00000
    514       9.7356      0.00000
    515       9.7645      0.00000
    516       9.7711      0.00000
    517       9.7960      0.00000
    518       9.8194      0.00000
    519       9.8245      0.00000
    520       9.8304      0.00000
    521       9.8476      0.00000
    522       9.8830      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2878      2.00000
      2     -36.2526      2.00000
      3     -36.2247      2.00000
      4     -36.1838      2.00000
      5     -36.1367      2.00000
      6     -36.1277      2.00000
      7     -36.1131      2.00000
      8     -36.0319      2.00000
      9     -35.9861      2.00000
     10     -35.9203      2.00000
     11     -35.8400      2.00000
     12     -35.8291      2.00000
     13     -35.8226      2.00000
     14     -35.8092      2.00000
     15     -35.7665      2.00000
     16     -35.7398      2.00000
     17     -35.7036      2.00000
     18     -35.7005      2.00000
     19     -35.6910      2.00000
     20     -35.6874      2.00000
     21     -35.6442      2.00000
     22     -35.5685      2.00000
     23     -35.5632      2.00000
     24     -35.5547      2.00000
     25     -35.5118      2.00000
     26     -35.5044      2.00000
     27     -35.4972      2.00000
     28     -35.4486      2.00000
     29     -35.4439      2.00000
     30     -35.4367      2.00000
     31     -19.2902      2.00000
     32     -18.6566      2.00000
     33     -18.5469      2.00000
     34     -18.4481      2.00000
     35     -18.3763      2.00000
     36     -18.3449      2.00000
     37     -18.3350      2.00000
     38     -18.2510      2.00000
     39     -18.2275      2.00000
     40     -18.1915      2.00000
     41     -18.1300      2.00000
     42     -18.0938      2.00000
     43     -18.0522      2.00000
     44     -18.0317      2.00000
     45     -18.0097      2.00000
     46     -17.9972      2.00000
     47     -17.9774      2.00000
     48     -17.9214      2.00000
     49     -17.8528      2.00000
     50     -17.6239      2.00000
     51     -17.6052      2.00000
     52     -17.5400      2.00000
     53     -17.4699      2.00000
     54     -17.4642      2.00000
     55     -17.4417      2.00000
     56     -17.4280      2.00000
     57     -17.3893      2.00000
     58     -17.3730      2.00000
     59     -17.3389      2.00000
     60     -17.3201      2.00000
     61     -17.3089      2.00000
     62     -17.3044      2.00000
     63     -17.2753      2.00000
     64     -17.2578      2.00000
     65     -17.2418      2.00000
     66     -17.2214      2.00000
     67     -17.2051      2.00000
     68     -17.1961      2.00000
     69     -17.1909      2.00000
     70     -17.1838      2.00000
     71     -17.1641      2.00000
     72     -17.1340      2.00000
     73     -17.1168      2.00000
     74     -17.1038      2.00000
     75     -17.1018      2.00000
     76     -17.0922      2.00000
     77     -17.0792      2.00000
     78     -17.0678      2.00000
     79     -17.0623      2.00000
     80     -17.0526      2.00000
     81     -17.0409      2.00000
     82     -17.0227      2.00000
     83     -17.0132      2.00000
     84     -17.0095      2.00000
     85     -16.9914      2.00000
     86     -16.9843      2.00000
     87     -16.9788      2.00000
     88     -16.9703      2.00000
     89     -16.9562      2.00000
     90     -16.9537      2.00000
     91     -16.9349      2.00000
     92     -16.9281      2.00000
     93     -16.9042      2.00000
     94     -16.8888      2.00000
     95     -16.8813      2.00000
     96     -16.8781      2.00000
     97     -16.8676      2.00000
     98     -16.8584      2.00000
     99     -16.8477      2.00000
    100     -16.8380      2.00000
    101     -16.8289      2.00000
    102     -16.8152      2.00000
    103     -16.8064      2.00000
    104     -16.8013      2.00000
    105     -16.7945      2.00000
    106     -16.7836      2.00000
    107     -16.7780      2.00000
    108     -16.7655      2.00000
    109     -16.7564      2.00000
    110     -16.7539      2.00000
    111     -16.7432      2.00000
    112     -16.7359      2.00000
    113     -16.7151      2.00000
    114     -16.7077      2.00000
    115     -16.7050      2.00000
    116     -16.7000      2.00000
    117     -16.6889      2.00000
    118     -16.6717      2.00000
    119     -16.6612      2.00000
    120     -16.6371      2.00000
    121     -16.6287      2.00000
    122     -16.6227      2.00000
    123     -16.6064      2.00000
    124     -16.5927      2.00000
    125     -16.5865      2.00000
    126     -16.5832      2.00000
    127     -16.5769      2.00000
    128     -16.5614      2.00000
    129     -16.5524      2.00000
    130     -16.5471      2.00000
    131     -16.5341      2.00000
    132     -16.5003      2.00000
    133     -16.4775      2.00000
    134     -16.4556      2.00000
    135     -16.4393      2.00000
    136     -16.4087      2.00000
    137     -16.3981      2.00000
    138     -16.3755      2.00000
    139     -16.3457      2.00000
    140     -15.7260      2.00000
    141     -15.6865      2.00000
    142     -15.6252      2.00000
    143     -15.6241      2.00000
    144     -15.5386      2.00000
    145     -15.5018      2.00000
    146     -15.4936      2.00000
    147     -15.4508      2.00000
    148     -15.4270      2.00000
    149     -15.4040      2.00000
    150     -15.3833      2.00000
    151     -15.3705      2.00000
    152     -15.3593      2.00000
    153     -15.3457      2.00000
    154     -15.3315      2.00000
    155     -15.3174      2.00000
    156     -15.2928      2.00000
    157     -15.2829      2.00000
    158     -15.2511      2.00000
    159     -15.2423      2.00000
    160     -15.2177      2.00000
    161     -15.2033      2.00000
    162     -15.1945      2.00000
    163     -15.1859      2.00000
    164     -15.1847      2.00000
    165     -15.1756      2.00000
    166     -15.1602      2.00000
    167     -15.1515      2.00000
    168     -15.1393      2.00000
    169     -15.1146      2.00000
    170     -15.1026      2.00000
    171     -15.0901      2.00000
    172     -15.0735      2.00000
    173     -15.0562      2.00000
    174     -15.0477      2.00000
    175     -15.0348      2.00000
    176     -15.0094      2.00000
    177     -14.9993      2.00000
    178     -14.9885      2.00000
    179     -14.9748      2.00000
    180     -14.9553      2.00000
    181     -14.9365      2.00000
    182     -14.9229      2.00000
    183     -14.9120      2.00000
    184     -14.8991      2.00000
    185     -14.8940      2.00000
    186     -14.8682      2.00000
    187     -14.8568      2.00000
    188     -14.8435      2.00000
    189     -14.8338      2.00000
    190     -14.7937      2.00000
    191     -14.7733      2.00000
    192     -14.7654      2.00000
    193     -14.7410      2.00000
    194     -14.7163      2.00000
    195     -14.6872      2.00000
    196     -14.5834      2.00000
    197     -14.5226      2.00000
    198     -14.4599      2.00000
    199      -7.1384      2.00000
    200      -5.3938      2.00000
    201      -5.2890      2.00000
    202      -5.2561      2.00000
    203      -5.1090      2.00000
    204      -5.0594      2.00000
    205      -5.0118      2.00000
    206      -4.9693      2.00000
    207      -4.9494      2.00000
    208      -4.9360      2.00000
    209      -4.8875      2.00000
    210      -4.8024      2.00000
    211      -4.7942      2.00000
    212      -4.7494      2.00000
    213      -4.6997      2.00000
    214      -4.6781      2.00000
    215      -4.6642      2.00000
    216      -4.6098      2.00000
    217      -4.5400      2.00000
    218      -3.6924      2.00000
    219      -3.4945      2.00000
    220      -3.3793      2.00000
    221      -3.2671      2.00000
    222      -3.2383      2.00000
    223      -3.1368      2.00000
    224      -3.1228      2.00000
    225      -3.0957      2.00000
    226      -3.0617      2.00000
    227      -3.0485      2.00000
    228      -3.0118      2.00000
    229      -2.9905      2.00000
    230      -2.9704      2.00000
    231      -2.9678      2.00000
    232      -2.9607      2.00000
    233      -2.9107      2.00000
    234      -2.8925      2.00000
    235      -2.8773      2.00000
    236      -2.8029      2.00000
    237      -2.7943      2.00000
    238      -2.7842      2.00000
    239      -2.7472      2.00000
    240      -2.7446      2.00000
    241      -2.7278      2.00000
    242      -2.7185      2.00000
    243      -2.7134      2.00000
    244      -2.7010      2.00000
    245      -2.6924      2.00000
    246      -2.6804      2.00000
    247      -2.6604      2.00000
    248      -2.6452      2.00000
    249      -2.6201      2.00000
    250      -2.6081      2.00000
    251      -2.5933      2.00000
    252      -2.5595      2.00000
    253      -2.5507      2.00000
    254      -2.5424      2.00000
    255      -2.5170      2.00000
    256      -2.4967      2.00000
    257      -2.4793      2.00000
    258      -2.4568      2.00000
    259      -2.4432      2.00000
    260      -2.3961      2.00000
    261      -2.3902      2.00000
    262      -2.3772      2.00000
    263      -2.3395      2.00000
    264      -2.3323      2.00000
    265      -2.2947      2.00000
    266      -2.2713      2.00000
    267      -2.2273      2.00000
    268      -2.2177      2.00000
    269      -2.1896      2.00000
    270      -2.1811      2.00000
    271      -2.1523      2.00000
    272      -2.1326      2.00000
    273      -2.1161      2.00000
    274      -2.0930      2.00000
    275      -2.0555      2.00000
    276      -1.9741      2.00000
    277      -1.7785      2.00000
    278      -1.6544      2.00000
    279      -1.1976      2.00000
    280      -1.1496      2.00000
    281      -1.0811      2.00000
    282      -1.0600      2.00000
    283      -0.9897      2.00000
    284      -0.9485      2.00000
    285      -0.9350      2.00000
    286      -0.8914      2.00000
    287      -0.8503      2.00000
    288      -0.8197      2.00000
    289      -0.7967      2.00000
    290      -0.7763      2.00000
    291      -0.7443      2.00000
    292      -0.7299      2.00000
    293      -0.7186      2.00000
    294      -0.7070      2.00000
    295      -0.6824      2.00000
    296      -0.6621      2.00000
    297      -0.6470      2.00000
    298      -0.6393      2.00000
    299      -0.6260      2.00000
    300      -0.6138      2.00000
    301      -0.5854      2.00000
    302      -0.5608      2.00000
    303      -0.5372      2.00000
    304      -0.5355      2.00000
    305      -0.5327      2.00000
    306      -0.4862      2.00000
    307      -0.4742      2.00000
    308      -0.4599      2.00000
    309      -0.4451      2.00000
    310      -0.4291      2.00000
    311      -0.3952      2.00000
    312      -0.3898      2.00000
    313      -0.3684      2.00000
    314      -0.3550      2.00000
    315      -0.3393      2.00000
    316      -0.3195      2.00000
    317      -0.3117      2.00000
    318      -0.2976      2.00000
    319      -0.2874      2.00000
    320      -0.2680      2.00000
    321      -0.2631      2.00000
    322      -0.2324      2.00000
    323      -0.2317      2.00000
    324      -0.2231      2.00000
    325      -0.2078      2.00000
    326      -0.2012      2.00000
    327      -0.1708      2.00000
    328      -0.1550      2.00000
    329      -0.1403      2.00000
    330      -0.1300      2.00000
    331      -0.1133      2.00000
    332      -0.0976      2.00000
    333      -0.0684      2.00000
    334      -0.0573      2.00000
    335      -0.0268      2.00000
    336      -0.0101      2.00000
    337      -0.0028      2.00000
    338       0.0129      2.00000
    339       0.0353      2.00000
    340       0.0524      2.00000
    341       0.0635      2.00000
    342       0.0766      2.00000
    343       0.0934      2.00000
    344       0.1366      2.00000
    345       0.1666      2.00000
    346       0.1717      2.00000
    347       0.1906      2.00000
    348       0.2142      2.00000
    349       0.2284      2.00000
    350       0.2527      2.00000
    351       0.2540      2.00000
    352       0.2830      2.00000
    353       0.3053      2.00000
    354       0.3319      2.00000
    355       0.3406      2.00000
    356       0.3830      2.00000
    357       0.4065      2.00000
    358       0.4245      2.00000
    359       0.4508      2.00000
    360       0.4787      2.00000
    361       0.4863      2.00000
    362       0.5175      2.00000
    363       0.5513      2.00000
    364       0.5663      2.00000
    365       0.6410      2.00000
    366       0.6770      2.00000
    367       0.6943      2.00000
    368       0.7206      2.00000
    369       0.7351      2.00000
    370       0.7972      2.00000
    371       0.8828      2.00000
    372       0.9186      2.00000
    373       0.9518      2.00000
    374       0.9804      2.00000
    375       1.0162      2.00000
    376       1.0453      2.00000
    377       1.0645      2.00000
    378       1.0864      2.00000
    379       1.0921      2.00000
    380       1.1095      2.00000
    381       1.1149      2.00000
    382       1.1504      2.00000
    383       1.1682      2.00000
    384       1.1991      2.00000
    385       1.2044      2.00000
    386       1.2102      2.00000
    387       1.2333      2.00000
    388       1.2429      2.00000
    389       1.2556      2.00000
    390       1.2659      2.00000
    391       1.2784      2.00000
    392       1.2955      2.00000
    393       1.3149      2.00000
    394       1.3304      2.00000
    395       1.3474      2.00000
    396       1.3535      2.00000
    397       1.3714      2.00000
    398       1.3841      2.00000
    399       1.4044      2.00000
    400       1.4183      2.00000
    401       1.4381      2.00000
    402       1.4438      2.00000
    403       1.4454      2.00000
    404       1.4634      2.00000
    405       1.4778      2.00000
    406       1.4948      2.00000
    407       1.4979      2.00000
    408       1.5036      2.00000
    409       1.5147      2.00000
    410       1.5237      2.00000
    411       1.5558      2.00000
    412       1.5751      2.00000
    413       1.5923      2.00000
    414       1.6063      2.00000
    415       1.6150      2.00000
    416       1.6217      2.00000
    417       1.6383      2.00000
    418       1.6691      2.00000
    419       1.6869      2.00000
    420       1.7105      2.00000
    421       1.7230      2.00000
    422       1.7359      2.00000
    423       1.7550      2.00000
    424       1.7812      2.00000
    425       1.7985      2.00000
    426       1.8096      2.00000
    427       1.8316      2.00000
    428       1.8790      2.00000
    429       1.9287      2.00000
    430       1.9601      2.00000
    431       1.9936      2.00000
    432       2.0382      2.00000
    433       7.1711      0.00000
    434       7.8611      0.00000
    435       7.9844      0.00000
    436       8.0798      0.00000
    437       8.1086      0.00000
    438       8.1637      0.00000
    439       8.2652      0.00000
    440       8.2914      0.00000
    441       8.3890      0.00000
    442       8.4550      0.00000
    443       8.4707      0.00000
    444       8.4872      0.00000
    445       8.5261      0.00000
    446       8.5761      0.00000
    447       8.6162      0.00000
    448       8.6235      0.00000
    449       8.6589      0.00000
    450       8.6868      0.00000
    451       8.7293      0.00000
    452       8.7508      0.00000
    453       8.7662      0.00000
    454       8.7855      0.00000
    455       8.8147      0.00000
    456       8.8347      0.00000
    457       8.8700      0.00000
    458       8.8862      0.00000
    459       8.9110      0.00000
    460       8.9262      0.00000
    461       8.9385      0.00000
    462       8.9560      0.00000
    463       8.9915      0.00000
    464       9.0086      0.00000
    465       9.0258      0.00000
    466       9.0306      0.00000
    467       9.0604      0.00000
    468       9.0958      0.00000
    469       9.1074      0.00000
    470       9.1359      0.00000
    471       9.1458      0.00000
    472       9.1561      0.00000
    473       9.1667      0.00000
    474       9.1900      0.00000
    475       9.1942      0.00000
    476       9.2127      0.00000
    477       9.2227      0.00000
    478       9.2359      0.00000
    479       9.2656      0.00000
    480       9.2781      0.00000
    481       9.2947      0.00000
    482       9.3036      0.00000
    483       9.3218      0.00000
    484       9.3450      0.00000
    485       9.3528      0.00000
    486       9.3560      0.00000
    487       9.3702      0.00000
    488       9.3813      0.00000
    489       9.4064      0.00000
    490       9.4211      0.00000
    491       9.4302      0.00000
    492       9.4437      0.00000
    493       9.4587      0.00000
    494       9.4816      0.00000
    495       9.5017      0.00000
    496       9.5191      0.00000
    497       9.5250      0.00000
    498       9.5361      0.00000
    499       9.5437      0.00000
    500       9.5560      0.00000
    501       9.5745      0.00000
    502       9.5847      0.00000
    503       9.5988      0.00000
    504       9.6056      0.00000
    505       9.6197      0.00000
    506       9.6323      0.00000
    507       9.6498      0.00000
    508       9.6668      0.00000
    509       9.6696      0.00000
    510       9.6865      0.00000
    511       9.6925      0.00000
    512       9.7174      0.00000
    513       9.7331      0.00000
    514       9.7390      0.00000
    515       9.7439      0.00000
    516       9.7711      0.00000
    517       9.8152      0.00000
    518       9.8164      0.00000
    519       9.8308      0.00000
    520       9.8395      0.00000
    521       9.8616      0.00000
    522       9.8683      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2878      2.00000
      2     -36.2526      2.00000
      3     -36.2247      2.00000
      4     -36.1838      2.00000
      5     -36.1367      2.00000
      6     -36.1277      2.00000
      7     -36.1131      2.00000
      8     -36.0319      2.00000
      9     -35.9861      2.00000
     10     -35.9203      2.00000
     11     -35.8400      2.00000
     12     -35.8291      2.00000
     13     -35.8226      2.00000
     14     -35.8092      2.00000
     15     -35.7665      2.00000
     16     -35.7398      2.00000
     17     -35.7036      2.00000
     18     -35.7005      2.00000
     19     -35.6910      2.00000
     20     -35.6874      2.00000
     21     -35.6442      2.00000
     22     -35.5685      2.00000
     23     -35.5632      2.00000
     24     -35.5547      2.00000
     25     -35.5118      2.00000
     26     -35.5044      2.00000
     27     -35.4972      2.00000
     28     -35.4486      2.00000
     29     -35.4439      2.00000
     30     -35.4367      2.00000
     31     -19.2887      2.00000
     32     -18.6496      2.00000
     33     -18.5534      2.00000
     34     -18.4508      2.00000
     35     -18.3957      2.00000
     36     -18.3414      2.00000
     37     -18.3037      2.00000
     38     -18.2707      2.00000
     39     -18.2154      2.00000
     40     -18.2035      2.00000
     41     -18.1344      2.00000
     42     -18.0926      2.00000
     43     -18.0398      2.00000
     44     -18.0332      2.00000
     45     -18.0148      2.00000
     46     -18.0063      2.00000
     47     -17.9796      2.00000
     48     -17.9168      2.00000
     49     -17.8532      2.00000
     50     -17.6404      2.00000
     51     -17.5908      2.00000
     52     -17.4944      2.00000
     53     -17.4710      2.00000
     54     -17.4631      2.00000
     55     -17.4541      2.00000
     56     -17.4383      2.00000
     57     -17.3865      2.00000
     58     -17.3733      2.00000
     59     -17.3435      2.00000
     60     -17.3311      2.00000
     61     -17.3186      2.00000
     62     -17.2942      2.00000
     63     -17.2817      2.00000
     64     -17.2497      2.00000
     65     -17.2334      2.00000
     66     -17.2216      2.00000
     67     -17.2113      2.00000
     68     -17.1908      2.00000
     69     -17.1882      2.00000
     70     -17.1682      2.00000
     71     -17.1645      2.00000
     72     -17.1561      2.00000
     73     -17.1355      2.00000
     74     -17.1244      2.00000
     75     -17.1005      2.00000
     76     -17.0883      2.00000
     77     -17.0750      2.00000
     78     -17.0639      2.00000
     79     -17.0604      2.00000
     80     -17.0402      2.00000
     81     -17.0340      2.00000
     82     -17.0221      2.00000
     83     -17.0198      2.00000
     84     -16.9964      2.00000
     85     -16.9848      2.00000
     86     -16.9794      2.00000
     87     -16.9760      2.00000
     88     -16.9673      2.00000
     89     -16.9529      2.00000
     90     -16.9451      2.00000
     91     -16.9376      2.00000
     92     -16.9233      2.00000
     93     -16.9189      2.00000
     94     -16.9143      2.00000
     95     -16.8846      2.00000
     96     -16.8793      2.00000
     97     -16.8685      2.00000
     98     -16.8580      2.00000
     99     -16.8474      2.00000
    100     -16.8383      2.00000
    101     -16.8341      2.00000
    102     -16.8190      2.00000
    103     -16.8080      2.00000
    104     -16.7984      2.00000
    105     -16.7848      2.00000
    106     -16.7816      2.00000
    107     -16.7732      2.00000
    108     -16.7691      2.00000
    109     -16.7541      2.00000
    110     -16.7498      2.00000
    111     -16.7391      2.00000
    112     -16.7344      2.00000
    113     -16.7190      2.00000
    114     -16.7087      2.00000
    115     -16.7055      2.00000
    116     -16.6975      2.00000
    117     -16.6834      2.00000
    118     -16.6730      2.00000
    119     -16.6653      2.00000
    120     -16.6410      2.00000
    121     -16.6281      2.00000
    122     -16.6237      2.00000
    123     -16.6064      2.00000
    124     -16.5962      2.00000
    125     -16.5901      2.00000
    126     -16.5830      2.00000
    127     -16.5759      2.00000
    128     -16.5621      2.00000
    129     -16.5507      2.00000
    130     -16.5482      2.00000
    131     -16.5348      2.00000
    132     -16.5003      2.00000
    133     -16.4771      2.00000
    134     -16.4521      2.00000
    135     -16.4382      2.00000
    136     -16.4090      2.00000
    137     -16.4000      2.00000
    138     -16.3735      2.00000
    139     -16.3470      2.00000
    140     -15.7429      2.00000
    141     -15.6759      2.00000
    142     -15.6411      2.00000
    143     -15.5928      2.00000
    144     -15.5411      2.00000
    145     -15.4924      2.00000
    146     -15.4863      2.00000
    147     -15.4527      2.00000
    148     -15.4476      2.00000
    149     -15.4038      2.00000
    150     -15.3914      2.00000
    151     -15.3757      2.00000
    152     -15.3410      2.00000
    153     -15.3375      2.00000
    154     -15.3199      2.00000
    155     -15.3164      2.00000
    156     -15.3079      2.00000
    157     -15.2832      2.00000
    158     -15.2490      2.00000
    159     -15.2379      2.00000
    160     -15.2185      2.00000
    161     -15.2132      2.00000
    162     -15.1998      2.00000
    163     -15.1912      2.00000
    164     -15.1769      2.00000
    165     -15.1747      2.00000
    166     -15.1647      2.00000
    167     -15.1536      2.00000
    168     -15.1348      2.00000
    169     -15.1091      2.00000
    170     -15.0974      2.00000
    171     -15.0892      2.00000
    172     -15.0788      2.00000
    173     -15.0525      2.00000
    174     -15.0490      2.00000
    175     -15.0422      2.00000
    176     -15.0097      2.00000
    177     -15.0017      2.00000
    178     -14.9888      2.00000
    179     -14.9760      2.00000
    180     -14.9549      2.00000
    181     -14.9364      2.00000
    182     -14.9216      2.00000
    183     -14.9111      2.00000
    184     -14.8950      2.00000
    185     -14.8901      2.00000
    186     -14.8720      2.00000
    187     -14.8567      2.00000
    188     -14.8441      2.00000
    189     -14.8300      2.00000
    190     -14.7981      2.00000
    191     -14.7744      2.00000
    192     -14.7634      2.00000
    193     -14.7423      2.00000
    194     -14.7170      2.00000
    195     -14.6924      2.00000
    196     -14.5835      2.00000
    197     -14.5224      2.00000
    198     -14.4602      2.00000
    199      -7.1384      2.00000
    200      -5.4041      2.00000
    201      -5.3122      2.00000
    202      -5.2107      2.00000
    203      -5.1069      2.00000
    204      -5.0633      2.00000
    205      -4.9975      2.00000
    206      -4.9792      2.00000
    207      -4.9608      2.00000
    208      -4.9321      2.00000
    209      -4.8858      2.00000
    210      -4.8021      2.00000
    211      -4.7901      2.00000
    212      -4.7559      2.00000
    213      -4.7050      2.00000
    214      -4.6798      2.00000
    215      -4.6607      2.00000
    216      -4.6054      2.00000
    217      -4.5401      2.00000
    218      -3.6722      2.00000
    219      -3.4970      2.00000
    220      -3.3745      2.00000
    221      -3.2536      2.00000
    222      -3.2290      2.00000
    223      -3.1332      2.00000
    224      -3.1190      2.00000
    225      -3.0835      2.00000
    226      -3.0655      2.00000
    227      -3.0415      2.00000
    228      -3.0105      2.00000
    229      -2.9850      2.00000
    230      -2.9678      2.00000
    231      -2.9638      2.00000
    232      -2.9437      2.00000
    233      -2.9291      2.00000
    234      -2.8936      2.00000
    235      -2.8685      2.00000
    236      -2.8455      2.00000
    237      -2.8006      2.00000
    238      -2.7863      2.00000
    239      -2.7635      2.00000
    240      -2.7441      2.00000
    241      -2.7348      2.00000
    242      -2.7333      2.00000
    243      -2.7190      2.00000
    244      -2.7131      2.00000
    245      -2.6836      2.00000
    246      -2.6675      2.00000
    247      -2.6559      2.00000
    248      -2.6299      2.00000
    249      -2.6264      2.00000
    250      -2.6028      2.00000
    251      -2.5926      2.00000
    252      -2.5637      2.00000
    253      -2.5526      2.00000
    254      -2.5495      2.00000
    255      -2.5162      2.00000
    256      -2.4993      2.00000
    257      -2.4778      2.00000
    258      -2.4431      2.00000
    259      -2.4256      2.00000
    260      -2.4058      2.00000
    261      -2.3934      2.00000
    262      -2.3837      2.00000
    263      -2.3472      2.00000
    264      -2.3323      2.00000
    265      -2.2923      2.00000
    266      -2.2716      2.00000
    267      -2.2542      2.00000
    268      -2.2271      2.00000
    269      -2.2079      2.00000
    270      -2.1773      2.00000
    271      -2.1658      2.00000
    272      -2.1444      2.00000
    273      -2.1185      2.00000
    274      -2.0891      2.00000
    275      -2.0419      2.00000
    276      -1.9768      2.00000
    277      -1.8022      2.00000
    278      -1.6559      2.00000
    279      -1.2140      2.00000
    280      -1.1295      2.00000
    281      -1.0488      2.00000
    282      -1.0484      2.00000
    283      -0.9961      2.00000
    284      -0.9634      2.00000
    285      -0.9448      2.00000
    286      -0.8697      2.00000
    287      -0.8487      2.00000
    288      -0.8077      2.00000
    289      -0.7940      2.00000
    290      -0.7778      2.00000
    291      -0.7608      2.00000
    292      -0.7331      2.00000
    293      -0.7142      2.00000
    294      -0.7026      2.00000
    295      -0.6972      2.00000
    296      -0.6769      2.00000
    297      -0.6622      2.00000
    298      -0.6280      2.00000
    299      -0.6216      2.00000
    300      -0.6176      2.00000
    301      -0.6053      2.00000
    302      -0.5612      2.00000
    303      -0.5466      2.00000
    304      -0.5346      2.00000
    305      -0.5195      2.00000
    306      -0.4909      2.00000
    307      -0.4601      2.00000
    308      -0.4475      2.00000
    309      -0.4365      2.00000
    310      -0.4252      2.00000
    311      -0.3857      2.00000
    312      -0.3753      2.00000
    313      -0.3641      2.00000
    314      -0.3472      2.00000
    315      -0.3409      2.00000
    316      -0.3129      2.00000
    317      -0.3061      2.00000
    318      -0.2997      2.00000
    319      -0.2865      2.00000
    320      -0.2780      2.00000
    321      -0.2671      2.00000
    322      -0.2346      2.00000
    323      -0.2260      2.00000
    324      -0.2128      2.00000
    325      -0.2061      2.00000
    326      -0.1935      2.00000
    327      -0.1777      2.00000
    328      -0.1578      2.00000
    329      -0.1381      2.00000
    330      -0.1297      2.00000
    331      -0.1150      2.00000
    332      -0.1102      2.00000
    333      -0.0874      2.00000
    334      -0.0622      2.00000
    335      -0.0378      2.00000
    336      -0.0052      2.00000
    337       0.0037      2.00000
    338       0.0172      2.00000
    339       0.0503      2.00000
    340       0.0578      2.00000
    341       0.0679      2.00000
    342       0.0873      2.00000
    343       0.1007      2.00000
    344       0.1295      2.00000
    345       0.1538      2.00000
    346       0.1806      2.00000
    347       0.2080      2.00000
    348       0.2162      2.00000
    349       0.2188      2.00000
    350       0.2464      2.00000
    351       0.2574      2.00000
    352       0.2830      2.00000
    353       0.3026      2.00000
    354       0.3365      2.00000
    355       0.3450      2.00000
    356       0.3820      2.00000
    357       0.4104      2.00000
    358       0.4161      2.00000
    359       0.4476      2.00000
    360       0.4764      2.00000
    361       0.4946      2.00000
    362       0.5256      2.00000
    363       0.5474      2.00000
    364       0.5620      2.00000
    365       0.6425      2.00000
    366       0.6745      2.00000
    367       0.6971      2.00000
    368       0.7131      2.00000
    369       0.7205      2.00000
    370       0.8661      2.00000
    371       0.8816      2.00000
    372       0.9132      2.00000
    373       0.9510      2.00000
    374       0.9932      2.00000
    375       1.0160      2.00000
    376       1.0214      2.00000
    377       1.0631      2.00000
    378       1.0708      2.00000
    379       1.0780      2.00000
    380       1.1169      2.00000
    381       1.1260      2.00000
    382       1.1434      2.00000
    383       1.1693      2.00000
    384       1.1867      2.00000
    385       1.2101      2.00000
    386       1.2170      2.00000
    387       1.2286      2.00000
    388       1.2404      2.00000
    389       1.2528      2.00000
    390       1.2678      2.00000
    391       1.2800      2.00000
    392       1.2941      2.00000
    393       1.3108      2.00000
    394       1.3301      2.00000
    395       1.3503      2.00000
    396       1.3647      2.00000
    397       1.3721      2.00000
    398       1.3931      2.00000
    399       1.4054      2.00000
    400       1.4085      2.00000
    401       1.4162      2.00000
    402       1.4337      2.00000
    403       1.4382      2.00000
    404       1.4572      2.00000
    405       1.4762      2.00000
    406       1.4830      2.00000
    407       1.4958      2.00000
    408       1.5099      2.00000
    409       1.5248      2.00000
    410       1.5492      2.00000
    411       1.5551      2.00000
    412       1.5692      2.00000
    413       1.5981      2.00000
    414       1.6026      2.00000
    415       1.6144      2.00000
    416       1.6166      2.00000
    417       1.6546      2.00000
    418       1.6552      2.00000
    419       1.6895      2.00000
    420       1.7088      2.00000
    421       1.7178      2.00000
    422       1.7333      2.00000
    423       1.7612      2.00000
    424       1.7776      2.00000
    425       1.7985      2.00000
    426       1.8085      2.00000
    427       1.8337      2.00000
    428       1.8790      2.00000
    429       1.9299      2.00000
    430       1.9627      2.00000
    431       1.9922      2.00000
    432       2.0376      2.00000
    433       7.1179      0.00000
    434       7.9181      0.00000
    435       7.9652      0.00000
    436       8.0615      0.00000
    437       8.1011      0.00000
    438       8.1511      0.00000
    439       8.2795      0.00000
    440       8.3203      0.00000
    441       8.3944      0.00000
    442       8.4719      0.00000
    443       8.4930      0.00000
    444       8.5103      0.00000
    445       8.5490      0.00000
    446       8.5690      0.00000
    447       8.5898      0.00000
    448       8.6172      0.00000
    449       8.6470      0.00000
    450       8.6687      0.00000
    451       8.6796      0.00000
    452       8.7296      0.00000
    453       8.7478      0.00000
    454       8.7986      0.00000
    455       8.8240      0.00000
    456       8.8338      0.00000
    457       8.8612      0.00000
    458       8.8776      0.00000
    459       8.9021      0.00000
    460       8.9337      0.00000
    461       8.9576      0.00000
    462       8.9778      0.00000
    463       9.0033      0.00000
    464       9.0053      0.00000
    465       9.0195      0.00000
    466       9.0454      0.00000
    467       9.0619      0.00000
    468       9.0992      0.00000
    469       9.1061      0.00000
    470       9.1177      0.00000
    471       9.1417      0.00000
    472       9.1612      0.00000
    473       9.1757      0.00000
    474       9.1984      0.00000
    475       9.2107      0.00000
    476       9.2236      0.00000
    477       9.2261      0.00000
    478       9.2413      0.00000
    479       9.2513      0.00000
    480       9.2684      0.00000
    481       9.2831      0.00000
    482       9.2938      0.00000
    483       9.3273      0.00000
    484       9.3315      0.00000
    485       9.3500      0.00000
    486       9.3619      0.00000
    487       9.3661      0.00000
    488       9.3849      0.00000
    489       9.3983      0.00000
    490       9.4211      0.00000
    491       9.4238      0.00000
    492       9.4350      0.00000
    493       9.4704      0.00000
    494       9.4758      0.00000
    495       9.4963      0.00000
    496       9.5102      0.00000
    497       9.5269      0.00000
    498       9.5452      0.00000
    499       9.5543      0.00000
    500       9.5614      0.00000
    501       9.5789      0.00000
    502       9.5807      0.00000
    503       9.5999      0.00000
    504       9.6144      0.00000
    505       9.6203      0.00000
    506       9.6346      0.00000
    507       9.6551      0.00000
    508       9.6668      0.00000
    509       9.6877      0.00000
    510       9.7020      0.00000
    511       9.7088      0.00000
    512       9.7182      0.00000
    513       9.7250      0.00000
    514       9.7540      0.00000
    515       9.7629      0.00000
    516       9.7808      0.00000
    517       9.7971      0.00000
    518       9.8193      0.00000
    519       9.8339      0.00000
    520       9.8456      0.00000
    521       9.8571      0.00000
    522       9.8694      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16924.65976-16791.43980-15840.73518    43.23747   -13.58012   -47.93916
  Hartree  5572.19971  5629.42493  6098.80894    18.57571     2.96869   -21.16783
  E(xc)   -4053.69735 -4053.13213 -4048.83778     0.18465    -0.21839    -0.10607
  Local   -1924.59385 -2093.66765 -3461.41524   -51.85110    -0.58797    62.69835
  n-local -2183.59973 -2182.79901 -2199.66428     1.41221     0.89916    -0.45537
  augment  1164.25012  1162.78994  1165.58804    -0.84228     0.59931     0.49571
  Kinetic 15137.45428 15113.22024 15072.57052   -15.20214     9.22633     6.10050
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.74310   -51.70000   -49.78149    -4.48548    -0.69297    -0.37387
  in kB     -47.66456   -50.55604   -48.67998    -4.38623    -0.67764    -0.36559
  external pressure =      -48.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.383E+01 0.973E+02   -.113E+03 0.571E+01 -.124E+03   0.178E+02 -.954E+01 0.266E+02   -.265E-03 0.475E-03 0.217E-02
   0.101E+03 -.123E+01 0.107E+03   -.121E+03 0.865E+01 -.133E+03   0.204E+02 -.743E+01 0.264E+02   -.187E-03 0.216E-03 -.471E-03
   0.105E+03 0.302E+01 0.897E+02   -.123E+03 0.695E+01 -.115E+03   0.177E+02 -.997E+01 0.255E+02   -.686E-03 -.689E-03 -.109E-02
   -.895E+02 0.193E+01 -.965E+02   0.106E+03 -.133E+02 0.123E+03   -.163E+02 0.114E+02 -.265E+02   -.412E-03 -.507E-04 -.601E-04
   -.107E+03 -.275E+01 -.104E+03   0.126E+03 -.642E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   0.357E-03 -.263E-04 -.198E-02
   -.888E+02 -.192E+01 -.104E+03   0.105E+03 -.864E+01 0.132E+03   -.167E+02 0.106E+02 -.276E+02   -.241E-03 0.573E-03 0.193E-02
   -.501E+02 0.790E+02 0.972E+02   0.509E+02 -.989E+02 -.124E+03   -.870E+00 0.199E+02 0.266E+02   -.233E-03 -.426E-03 0.228E-02
   -.588E+02 0.818E+02 0.106E+03   0.630E+02 -.103E+03 -.133E+03   -.420E+01 0.209E+02 0.268E+02   -.168E-03 0.583E-04 -.304E-03
   -.574E+02 0.897E+02 0.858E+02   0.578E+02 -.110E+03 -.111E+03   -.512E+00 0.204E+02 0.250E+02   0.120E-02 -.498E-03 -.136E-02
   0.434E+02 -.732E+02 -.915E+02   -.418E+02 0.927E+02 0.118E+03   -.159E+01 -.195E+02 -.264E+02   0.518E-03 -.663E-04 0.188E-03
   0.659E+02 -.851E+02 -.103E+03   -.683E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.274E+02   -.470E-03 0.275E-03 -.238E-02
   0.451E+02 -.755E+02 -.104E+03   -.445E+02 0.953E+02 0.131E+03   -.666E+00 -.197E+02 -.274E+02   -.304E-03 -.496E-03 0.190E-02
   -.420E+02 -.821E+02 0.978E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.537E-03 0.151E-05 0.218E-02
   -.414E+02 -.845E+02 0.102E+03   0.588E+02 0.945E+02 -.130E+03   -.174E+02 -.101E+02 0.274E+02   0.132E-03 0.801E-03 -.168E-03
   -.458E+02 -.895E+02 0.977E+02   0.629E+02 0.993E+02 -.124E+03   -.172E+02 -.978E+01 0.259E+02   -.102E-03 0.143E-02 -.117E-02
   0.388E+02 0.728E+02 -.106E+03   -.558E+02 -.803E+02 0.134E+03   0.169E+02 0.750E+01 -.276E+02   0.238E-03 0.608E-03 -.135E-04
   0.496E+02 0.813E+02 -.967E+02   -.671E+02 -.906E+02 0.124E+03   0.174E+02 0.929E+01 -.275E+02   -.266E-03 -.487E-04 -.199E-02
   0.413E+02 0.769E+02 -.105E+03   -.587E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   0.586E-03 -.252E-03 0.178E-02
   -.914E+02 -.545E+01 0.993E+02   0.109E+03 -.357E+01 -.127E+03   -.174E+02 0.901E+01 0.272E+02   0.213E-03 -.175E-04 0.126E-02
   -.954E+02 -.420E+01 0.105E+03   0.111E+03 -.595E+01 -.133E+03   -.161E+02 0.102E+02 0.287E+02   -.967E-03 0.177E-03 -.217E-02
   -.928E+02 -.214E+01 0.987E+02   0.110E+03 -.747E+01 -.125E+03   -.171E+02 0.961E+01 0.263E+02   0.532E-03 0.109E-03 0.867E-03
   0.850E+02 -.519E+00 -.105E+03   -.101E+03 0.112E+02 0.132E+03   0.161E+02 -.106E+02 -.273E+02   0.267E-03 -.132E-03 0.128E-02
   0.876E+02 -.769E+01 -.867E+02   -.102E+03 0.190E+02 0.114E+03   0.146E+02 -.113E+02 -.272E+02   -.474E-03 0.392E-03 -.259E-02
   0.850E+02 0.426E+01 -.106E+03   -.101E+03 0.596E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.312E-03 -.721E-04 -.854E-04
   0.528E+02 -.790E+02 0.989E+02   -.533E+02 0.991E+02 -.126E+03   0.469E+00 -.201E+02 0.272E+02   0.648E-04 0.205E-03 0.119E-02
   0.586E+02 -.759E+02 0.104E+03   -.578E+02 0.953E+02 -.132E+03   -.806E+00 -.193E+02 0.283E+02   -.167E-03 -.718E-03 -.213E-02
   0.504E+02 -.793E+02 0.990E+02   -.505E+02 0.988E+02 -.126E+03   0.579E-01 -.196E+02 0.265E+02   -.344E-03 0.470E-03 0.852E-03
   -.438E+02 0.750E+02 -.104E+03   0.424E+02 -.943E+02 0.131E+03   0.138E+01 0.193E+02 -.273E+02   0.687E-04 0.256E-03 0.127E-02
   -.430E+02 0.807E+02 -.818E+02   0.398E+02 -.997E+02 0.108E+03   0.315E+01 0.190E+02 -.260E+02   0.135E-03 -.483E-03 -.227E-02
   -.468E+02 0.753E+02 -.105E+03   0.459E+02 -.950E+02 0.133E+03   0.901E+00 0.197E+02 -.283E+02   0.404E-03 -.203E-03 -.150E-03
   0.411E+02 0.844E+02 0.993E+02   -.578E+02 -.964E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   -.111E-03 0.585E-04 0.102E-02
   0.483E+02 0.775E+02 0.104E+03   -.652E+02 -.887E+02 -.130E+03   0.169E+02 0.110E+02 0.260E+02   0.903E-03 0.364E-02 -.315E-02
   0.452E+02 0.819E+02 0.954E+02   -.624E+02 -.920E+02 -.121E+03   0.172E+02 0.101E+02 0.260E+02   0.142E-04 -.439E-03 0.913E-03
   -.441E+02 -.754E+02 -.104E+03   0.617E+02 0.845E+02 0.131E+03   -.176E+02 -.902E+01 -.270E+02   -.259E-03 -.200E-03 0.124E-02
   -.505E+02 -.657E+02 -.939E+02   0.679E+02 0.741E+02 0.119E+03   -.174E+02 -.840E+01 -.254E+02   0.177E-03 0.833E-03 -.219E-02
   -.422E+02 -.801E+02 -.104E+03   0.598E+02 0.898E+02 0.131E+03   -.177E+02 -.973E+01 -.280E+02   0.141E-03 0.103E-03 0.285E-03
   -.654E+02 -.238E+02 -.450E+01   0.911E+02 0.429E+02 0.481E+01   -.257E+02 -.191E+02 -.310E+00   -.114E-03 -.160E-03 0.260E-02
   -.734E+02 -.243E+02 0.993E+00   0.992E+02 0.439E+02 -.231E-01   -.259E+02 -.196E+02 -.947E+00   0.130E-03 0.100E-03 -.219E-02
   -.645E+02 -.241E+02 -.400E+01   0.904E+02 0.429E+02 0.455E+01   -.259E+02 -.188E+02 -.547E+00   0.160E-02 0.816E-03 -.104E-02
   0.635E+02 0.250E+02 0.150E+01   -.894E+02 -.439E+02 -.177E+01   0.259E+02 0.189E+02 0.261E+00   0.677E-03 0.230E-03 0.889E-03
   0.731E+02 0.240E+02 0.706E+01   -.975E+02 -.448E+02 -.777E+01   0.244E+02 0.208E+02 0.718E+00   -.721E-03 0.146E-03 -.324E-02
   0.635E+02 0.236E+02 -.126E+01   -.893E+02 -.427E+02 0.130E+01   0.257E+02 0.192E+02 -.400E-01   -.406E-03 -.232E-03 0.240E-02
   0.523E+02 -.413E+02 -.440E+01   -.817E+02 0.540E+02 0.449E+01   0.294E+02 -.128E+02 -.898E-01   0.162E-03 -.222E-04 0.267E-02
   0.546E+02 -.324E+02 0.151E+01   -.842E+02 0.456E+02 -.166E+01   0.296E+02 -.131E+02 0.163E+00   0.352E-03 -.133E-03 -.194E-02
   0.510E+02 -.463E+02 -.184E+01   -.802E+02 0.593E+02 0.245E+01   0.292E+02 -.130E+02 -.616E+00   -.146E-02 0.980E-03 -.833E-03
   -.521E+02 0.478E+02 0.323E+00   0.812E+02 -.605E+02 -.767E+00   -.291E+02 0.127E+02 0.441E+00   -.447E-03 0.444E-03 0.849E-03
   -.567E+02 0.234E+02 0.863E+01   0.875E+02 -.337E+02 -.925E+01   -.308E+02 0.102E+02 0.638E+00   0.436E-03 0.142E-02 -.337E-02
   -.527E+02 0.431E+02 -.144E+01   0.822E+02 -.558E+02 0.134E+01   -.295E+02 0.127E+02 0.954E-01   0.398E-03 -.322E-03 0.225E-02
   0.111E+02 0.662E+02 -.166E-01   -.734E+01 -.981E+02 -.236E+00   -.372E+01 0.318E+02 0.253E+00   -.336E-04 0.180E-03 0.268E-02
   -.160E+01 0.663E+02 0.108E+02   0.646E+01 -.981E+02 -.110E+02   -.482E+01 0.318E+02 0.218E+00   -.842E-03 -.548E-04 -.162E-02
   0.106E+02 0.687E+02 -.121E+01   -.694E+01 -.100E+03 0.136E+01   -.363E+01 0.318E+02 -.162E+00   -.141E-03 -.167E-02 -.935E-03
   -.883E+01 -.700E+02 -.857E+01   0.532E+01 0.102E+03 0.925E+01   0.352E+01 -.320E+02 -.683E+00   -.674E-04 -.502E-03 0.855E-03
   0.270E+01 -.649E+02 0.184E+01   -.896E+01 0.965E+02 -.194E+01   0.630E+01 -.316E+02 0.114E+00   -.684E-03 0.318E-03 -.318E-02
   -.103E+02 -.665E+02 -.412E+01   0.650E+01 0.984E+02 0.449E+01   0.380E+01 -.319E+02 -.367E+00   -.228E-04 0.414E-03 0.234E-02
   -.859E+02 0.127E+02 0.980E+00   0.114E+03 0.208E+01 -.193E+01   -.285E+02 -.148E+02 0.957E+00   -.628E-05 0.218E-03 0.201E-02
   -.831E+02 0.367E+01 0.284E+02   0.111E+03 0.118E+02 -.322E+02   -.280E+02 -.154E+02 0.376E+01   -.544E-03 0.253E-03 -.979E-03
   -.873E+02 0.136E+02 -.324E+00   0.116E+03 0.133E+01 -.335E+00   -.285E+02 -.149E+02 0.671E+00   -.492E-03 -.506E-03 -.102E-02
   0.847E+02 -.147E+02 -.147E+01   -.113E+03 -.723E-01 0.844E+00   0.286E+02 0.148E+02 0.641E+00   -.777E-04 -.140E-03 0.541E-03
   0.642E+02 0.581E+01 -.118E+02   -.902E+02 -.225E+02 0.137E+02   0.261E+02 0.167E+02 -.195E+01   -.509E-03 0.381E-03 -.218E-02
   0.855E+02 -.135E+02 0.240E+00   -.114E+03 -.125E+01 -.638E+00   0.284E+02 0.148E+02 0.407E+00   -.195E-03 0.281E-03 0.169E-02
   0.325E+02 -.803E+02 0.235E+01   -.595E+02 0.975E+02 -.344E+01   0.270E+02 -.172E+02 0.110E+01   -.951E-04 -.161E-03 0.197E-02
   0.376E+02 -.729E+02 0.135E+02   -.649E+02 0.898E+02 -.164E+02   0.273E+02 -.169E+02 0.287E+01   -.277E-03 -.440E-03 -.934E-03
   0.326E+02 -.837E+02 0.239E+01   -.598E+02 0.101E+03 -.335E+01   0.271E+02 -.175E+02 0.986E+00   0.791E-03 -.118E-03 -.124E-02
   -.338E+02 0.841E+02 -.839E+00   0.610E+02 -.102E+03 0.145E+00   -.272E+02 0.175E+02 0.710E+00   0.268E-03 0.468E-04 0.413E-03
   -.485E+02 0.574E+02 -.194E+01   0.763E+02 -.713E+02 0.334E+01   -.278E+02 0.139E+02 -.142E+01   -.261E-04 -.510E-03 -.215E-02
   -.313E+02 0.808E+02 -.267E+01   0.583E+02 -.980E+02 0.259E+01   -.270E+02 0.172E+02 0.812E-01   -.142E-03 -.175E-03 0.180E-02
   0.551E+02 0.678E+02 -.404E+01   -.565E+02 -.998E+02 0.373E+01   0.145E+01 0.321E+02 0.313E+00   0.156E-03 -.108E-03 0.191E-02
   0.665E+02 0.735E+02 -.260E+00   -.691E+02 -.106E+03 0.371E+00   0.262E+01 0.323E+02 -.797E-01   0.735E-03 0.753E-04 -.180E-02
   0.549E+02 0.667E+02 -.247E+01   -.564E+02 -.989E+02 0.262E+01   0.153E+01 0.322E+02 -.114E+00   -.306E-03 0.802E-03 -.128E-02
   -.528E+02 -.667E+02 0.968E+01   0.542E+02 0.985E+02 -.120E+02   -.140E+01 -.319E+02 0.232E+01   -.447E-04 0.258E-03 0.418E-03
   -.419E+02 -.595E+02 0.135E+02   0.416E+02 0.908E+02 -.149E+02   0.338E+00 -.314E+02 0.132E+01   0.770E-03 0.118E-02 -.181E-02
   -.547E+02 -.682E+02 0.252E+01   0.561E+02 0.100E+03 -.335E+01   -.139E+01 -.320E+02 0.830E+00   0.239E-03 -.896E-05 0.176E-02
   -.136E+00 0.260E+00 0.279E+02   0.207E+00 0.359E-01 -.608E+02   -.713E-01 -.296E+00 0.329E+02   -.199E-04 0.672E-04 0.944E-03
   -.202E+02 -.475E+02 0.137E+02   0.304E+02 0.710E+02 -.332E+02   -.101E+02 -.234E+02 0.193E+02   -.133E-02 -.285E-02 0.148E-02
   0.126E+01 0.222E+01 0.421E+02   -.146E+01 -.224E+01 -.750E+02   0.196E+00 0.305E-01 0.330E+02   0.103E-03 -.111E-03 -.209E-02
   0.738E+00 -.876E+00 0.236E+02   -.428E+00 0.200E+01 -.564E+02   -.315E+00 -.113E+01 0.328E+02   0.368E-04 0.130E-03 -.103E-02
   0.202E+02 0.436E+02 -.561E+01   -.366E+02 -.804E+02 -.201E+01   0.165E+02 0.369E+02 0.750E+01   -.164E-02 -.272E-02 0.457E-02
   0.593E-01 0.426E+00 0.313E+02   -.114E+00 -.354E+00 -.641E+02   0.543E-01 -.716E-01 0.329E+02   0.638E-04 0.138E-04 0.660E-03
   0.105E+03 0.448E+02 -.219E+01   -.104E+03 -.457E+02 0.221E+01   -.192E+01 0.826E+00 -.234E-01   0.602E-04 -.246E-03 0.461E-02
   0.100E+03 0.441E+02 0.536E+01   -.979E+02 -.443E+02 -.557E+01   -.231E+01 0.170E+00 0.200E+00   0.715E-03 0.418E-03 -.329E-02
   0.109E+03 0.484E+02 0.122E+02   -.107E+03 -.491E+02 -.115E+02   -.185E+01 0.755E+00 -.705E+00   -.216E-03 -.103E-02 -.209E-02
   -.108E+03 -.475E+02 -.513E+01   0.106E+03 0.483E+02 0.474E+01   0.198E+01 -.783E+00 0.403E+00   -.104E-03 0.197E-03 0.142E-02
   -.109E+03 -.559E+02 0.500E+01   0.106E+03 0.550E+02 -.454E+01   0.266E+01 0.853E+00 -.453E+00   0.102E-02 0.106E-02 -.565E-02
   -.108E+03 -.483E+02 0.882E+01   0.106E+03 0.491E+02 -.833E+01   0.198E+01 -.769E+00 -.497E+00   0.551E-03 0.234E-03 0.387E-02
   -.954E+02 0.700E+02 -.562E+00   0.951E+02 -.679E+02 0.585E+00   0.322E+00 -.212E+01 -.274E-01   0.193E-03 0.324E-03 0.478E-02
   -.911E+02 0.547E+02 0.409E+01   0.909E+02 -.530E+02 -.495E+01   0.210E+00 -.177E+01 0.838E+00   0.686E-04 -.252E-03 -.241E-02
   -.956E+02 0.740E+02 0.148E+02   0.955E+02 -.720E+02 -.141E+02   0.109E+00 -.203E+01 -.688E+00   0.102E-02 0.965E-04 -.210E-02
   0.890E+02 -.749E+02 -.485E+01   -.888E+02 0.728E+02 0.451E+01   -.203E+00 0.213E+01 0.353E+00   0.921E-04 0.260E-04 0.141E-02
   0.125E+03 -.626E+02 0.520E+01   -.122E+03 0.604E+02 -.490E+01   -.328E+01 0.225E+01 -.287E+00   -.843E-03 -.227E-03 -.492E-02
   0.954E+02 -.694E+02 0.653E+01   -.951E+02 0.673E+02 -.604E+01   -.314E+00 0.209E+01 -.491E+00   -.470E-03 0.418E-03 0.366E-02
   -.110E+02 -.118E+03 0.591E+00   0.942E+01 0.116E+03 -.517E+00   0.162E+01 0.134E+01 -.792E-01   -.247E-03 0.175E-04 0.468E-02
   0.130E+02 -.104E+03 0.274E+01   -.138E+02 0.103E+03 -.345E+01   0.781E+00 0.142E+01 0.699E+00   -.494E-03 -.258E-06 -.210E-02
   -.949E+01 -.118E+03 0.168E+02   0.785E+01 0.117E+03 -.161E+02   0.163E+01 0.117E+01 -.694E+00   -.623E-03 0.956E-03 -.225E-02
   0.149E+02 0.113E+03 -.110E+02   -.131E+02 -.112E+03 0.105E+02   -.175E+01 -.129E+01 0.571E+00   -.381E-05 0.102E-04 0.123E-02
   -.306E+02 0.126E+03 0.574E+01   0.299E+02 -.123E+03 -.565E+01   0.631E+00 -.360E+01 -.814E-01   0.191E-03 -.769E-03 -.514E-02
   0.121E+02 0.118E+03 0.653E+01   -.104E+02 -.116E+03 -.604E+01   -.164E+01 -.131E+01 -.491E+00   0.545E-04 -.589E-03 0.387E-02
   0.700E+00 0.487E+01 -.613E+02   -.375E+00 -.492E+01 0.608E+02   -.324E+00 0.374E-01 0.463E+00   0.160E-03 0.191E-03 -.932E-03
   -.103E+02 0.328E+01 -.425E+02   0.100E+02 -.331E+01 0.431E+02   0.294E+00 0.129E-01 -.638E+00   -.137E-03 0.255E-03 -.470E-02
   0.147E+01 0.113E+01 -.539E+02   -.142E+01 -.111E+01 0.542E+02   -.525E-01 -.226E-01 -.344E+00   -.444E-04 -.123E-04 0.585E-02
   0.326E+01 0.152E+02 0.395E+02   -.320E+01 -.149E+02 -.402E+02   -.749E-01 -.320E+00 0.740E+00   0.438E-04 -.248E-03 -.266E-03
   0.176E+01 -.600E+01 0.631E+02   -.201E+01 0.599E+01 -.622E+02   0.248E+00 -.825E-03 -.801E+00   -.242E-03 0.119E-03 -.487E-02
   -.383E+00 -.289E+00 0.502E+02   0.403E+00 0.285E+00 -.502E+02   -.208E-01 0.445E-02 -.464E-01   0.877E-05 -.295E-04 0.574E-02
   0.467E+01 0.146E+01 -.647E+02   -.454E+01 -.145E+01 0.645E+02   -.131E+00 -.969E-02 0.215E+00   0.428E-04 -.777E-05 0.330E-02
   0.737E+01 -.165E+02 -.469E+02   -.768E+01 0.163E+02 0.465E+02   0.294E+00 0.239E+00 0.486E+00   -.242E-03 0.252E-03 -.568E-02
   0.161E+01 0.114E+01 -.423E+02   -.158E+01 -.113E+01 0.432E+02   -.318E-01 -.197E-01 -.923E+00   -.198E-03 -.493E-04 0.169E-02
   -.613E+01 0.243E+01 0.413E+02   0.609E+01 -.244E+01 -.417E+02   0.360E-01 0.374E-02 0.447E+00   0.319E-04 0.281E-04 0.362E-02
   -.150E+02 0.245E+02 0.477E+02   0.149E+02 -.243E+02 -.486E+02   0.529E-01 -.231E+00 0.895E+00   0.122E-03 0.206E-03 -.568E-02
   -.257E+01 -.193E+01 0.635E+02   0.249E+01 0.193E+01 -.629E+02   0.761E-01 -.571E-02 -.633E+00   -.619E-04 0.833E-04 0.160E-02
   0.102E+02 0.409E+02 -.835E+00   -.112E+02 -.402E+02 0.973E+00   0.999E+00 -.761E+00 -.159E+00   0.312E-04 0.187E-03 0.236E-02
   0.735E+01 0.307E+02 0.126E+02   -.847E+01 -.302E+02 -.125E+02   0.115E+01 -.563E+00 -.502E-01   0.192E-03 0.307E-03 -.148E-02
   0.877E+01 0.426E+02 -.235E+01   -.973E+01 -.418E+02 0.290E+01   0.982E+00 -.881E+00 -.537E+00   -.564E-03 0.769E-03 -.947E-03
   -.715E+01 -.432E+02 -.825E+00   0.816E+01 0.424E+02 0.744E+00   -.101E+01 0.819E+00 0.737E-01   -.787E-04 0.204E-03 0.736E-03
   -.203E+02 -.391E+02 -.992E+00   0.221E+02 0.380E+02 0.898E+00   -.176E+01 0.108E+01 0.118E+00   0.416E-03 -.347E-04 -.280E-02
   -.965E+01 -.416E+02 0.141E+00   0.107E+02 0.408E+02 0.240E+00   -.104E+01 0.763E+00 -.401E+00   0.255E-03 0.147E-03 0.210E-02
   -.408E+02 -.130E+02 -.568E+00   0.406E+02 0.117E+02 0.710E+00   0.184E+00 0.130E+01 -.160E+00   -.164E-03 -.101E-03 0.235E-02
   -.393E+02 -.104E+02 0.858E+01   0.392E+02 0.924E+01 -.887E+01   0.623E-01 0.114E+01 0.302E+00   -.409E-03 -.202E-04 -.167E-02
   -.419E+02 -.134E+02 -.234E+01   0.416E+02 0.121E+02 0.302E+01   0.349E+00 0.125E+01 -.663E+00   -.475E-03 -.707E-03 -.799E-03
   0.417E+02 0.143E+02 0.153E+01   -.414E+02 -.130E+02 -.154E+01   -.250E+00 -.122E+01 0.123E-01   -.106E-03 -.244E-03 0.665E-03
   0.496E+02 0.419E+01 0.161E+01   -.495E+02 -.211E+01 -.154E+01   -.920E-01 -.208E+01 -.666E-01   -.549E-03 0.540E-03 -.260E-02
   0.414E+02 0.122E+02 -.520E+00   -.413E+02 -.109E+02 0.848E+00   -.153E+00 -.129E+01 -.351E+00   -.252E-03 0.251E-03 0.209E-02
   0.316E+02 -.280E+02 -.236E+01   -.305E+02 0.285E+02 0.251E+01   -.116E+01 -.491E+00 -.168E+00   0.135E-03 -.113E-03 0.238E-02
   0.293E+02 -.230E+02 0.330E+00   -.287E+02 0.233E+02 -.987E+00   -.611E+00 -.335E+00 0.672E+00   0.186E-03 -.628E-04 -.119E-02
   0.319E+02 -.323E+02 -.385E+00   -.307E+02 0.327E+02 0.965E+00   -.131E+01 -.375E+00 -.565E+00   0.926E-03 -.871E-04 -.104E-02
   -.304E+02 0.290E+02 -.723E+00   0.291E+02 -.295E+02 0.636E+00   0.125E+01 0.587E+00 0.856E-01   0.243E-03 0.571E-05 0.736E-03
   -.218E+02 0.205E+02 0.927E+01   0.210E+02 -.217E+02 -.849E+01   0.791E+00 0.114E+01 -.743E+00   0.139E-03 -.135E-03 -.260E-02
   -.319E+02 0.290E+02 -.654E+00   0.307E+02 -.295E+02 0.111E+01   0.121E+01 0.504E+00 -.469E+00   -.519E-04 -.415E-03 0.208E-02
   0.984E+00 0.165E+01 -.764E+02   -.108E+01 -.191E+01 0.843E+02   0.844E-01 0.247E+00 -.783E+01   -.937E-05 -.404E-05 -.728E-05
   -.869E+01 -.179E+02 -.708E+02   0.101E+02 0.210E+02 0.782E+02   -.138E+01 -.298E+01 -.745E+01   -.140E-03 -.341E-03 -.291E-03
   -.142E+00 0.932E-01 -.755E+02   0.155E+00 -.106E+00 0.833E+02   -.133E-01 0.109E-01 -.784E+01   0.473E-05 0.558E-05 0.580E-03
   0.147E+00 0.629E+00 -.754E+02   -.170E+00 -.696E+00 0.832E+02   0.207E-01 0.633E-01 -.785E+01   -.795E-05 0.596E-05 0.416E-03
   -.137E+02 -.282E+02 0.529E+02   0.157E+02 0.329E+02 -.588E+02   -.200E+01 -.467E+01 0.582E+01   -.134E-04 -.414E-04 -.461E-03
   -.129E+00 0.492E+00 -.748E+02   0.155E+00 -.531E+00 0.827E+02   -.279E-01 0.361E-01 -.784E+01   0.139E-04 0.119E-05 0.174E-04
   0.163E+02 0.327E+02 -.491E+02   -.186E+02 -.379E+02 0.540E+02   0.235E+01 0.547E+01 -.488E+01   -.280E-04 -.923E-04 -.453E-03
 -----------------------------------------------------------------------------------------------
   -.208E+01 -.102E+02 -.118E+03   0.426E-13 -.817E-12 -.391E-12   0.208E+01 0.102E+02 0.118E+03   -.307E-02 0.513E-02 -.857E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84565      0.70601      0.42544         0.006023     -0.001692      0.011869
      2.67803      0.61668      7.41236         0.028092     -0.004921     -0.008702
      2.83604      0.68759     14.23997         0.009138      0.009652     -0.007078
      1.89042      7.54920      6.39240         0.012231     -0.002240     -0.008810
      2.02631      7.57484     13.26957         0.032362     -0.004740     -0.009640
      1.88889      7.55959     20.20701         0.011913     -0.002284      0.012937
      7.57287      2.12614      0.43806        -0.003006      0.006677      0.012597
      7.70121      2.07752      7.42094        -0.007641      0.012351     -0.010430
      7.51690      2.11530     14.26667        -0.031952      0.006152     -0.001199
     -2.64659      6.12755      6.35779        -0.019490      0.003879     -0.005187
     -2.84901      6.22157     13.24574        -0.008430      0.014369     -0.005141
     -2.70734      6.14102     20.19527        -0.007181      0.010258      0.011546
      3.95527      5.47220      0.42096        -0.005505     -0.006914      0.011555
      3.96490      5.43682      7.33398        -0.018205     -0.054388     -0.007034
      3.93924      5.41453     14.23403         0.004572     -0.039067     -0.024889
      0.84524      2.94820      6.42928        -0.003574     -0.025247      0.001657
      0.78613      2.72328     13.32061        -0.013114     -0.024805      0.018625
      0.83835      2.88900     20.21545        -0.004759     -0.000958      0.021265
      1.94849      7.63207      3.89438        -0.011157     -0.006550     -0.000853
      1.89255      7.54308     10.77473         0.069924      0.009283     -0.009302
      1.93157      7.59499     17.70578        -0.006868     -0.000741      0.006752
      2.93188      0.74442      2.92788        -0.005705     -0.000916      0.012263
      2.98641      0.75106      9.89155         0.042258     -0.012275     -0.004888
      2.89296      0.70826     16.74208         0.002181     -0.007861      0.008914
     -2.71923      6.16789      3.85966         0.005809     -0.006721      0.002258
     -2.69860      6.15524     10.75862        -0.036195      0.030892     -0.015877
     -2.73876      6.15120     17.69280         0.002414     -0.002769      0.004665
      7.47137      2.17102      2.93770        -0.000410     -0.005737      0.012944
      7.36654      2.20357      9.89105        -0.034814      0.009104     -0.010760
      7.45970      2.15718     16.76417        -0.004581     -0.002054      0.013079
      0.84283      2.74673      3.92550        -0.004875     -0.000760      0.007146
      0.76218      2.58348     10.86450        -0.025321     -0.156774      0.033845
      0.82267      2.81284     17.71619        -0.002050     -0.000078      0.014825
      3.97210      5.42795      2.92310         0.002103      0.007543      0.012544
      3.96037      5.45376      9.84247         0.010387     -0.014875     -0.002729
      3.95769      5.41923     16.74038         0.000463      0.017960     -0.008907
     -0.82680      4.03991      1.68994        -0.002626      0.000419      0.006078
     -0.83376      4.04305      8.67785        -0.007045     -0.003587      0.020831
     -0.84680      4.01878     15.50281        -0.030431     -0.016543      0.002686
      5.64649      4.26985      5.10758        -0.015405     -0.006000     -0.003837
      5.65123      4.22689     12.00513         0.013881     -0.002126      0.002491
      5.62918      4.25277     18.94258        -0.000257      0.005407     -0.000183
      1.72485      5.54867      1.68053        -0.001156     -0.002853      0.003835
      1.72316      5.56840      8.58972         0.000586      0.005288      0.013593
      1.71298      5.52819     15.49577         0.027496     -0.017901     -0.010123
      3.07574      2.75665      5.15637         0.002710     -0.014302     -0.001952
      3.04459      2.71589     12.05062        -0.015176     -0.063524      0.015879
      3.07037      2.75730     18.94215        -0.004923      0.000177      0.004589
     -0.84763      7.01352      1.65886         0.000417     -0.000377      0.002814
     -0.86215      7.00360      8.59638         0.039813      0.002593     -0.010952
     -0.87518      6.98325     15.47270         0.002742      0.024981     -0.006314
      5.67482      1.31621      5.17503         0.000072      0.006164      0.001119
      5.63857      1.25500     12.05722         0.027346     -0.009223      0.003509
      5.64449      1.29008     18.95824         0.000869     -0.004195      0.005173
      5.04140      1.05163      1.61818         0.000324     -0.000296      0.006096
      4.97757      1.05904      8.42863         0.025922      0.009058     -0.017914
      5.01943      1.02172     15.44115         0.014656      0.002707      0.010940
     -0.23805      7.28320      5.10718         0.003265     -0.001800      0.012216
     -0.17559      7.19190     12.12854         0.039642     -0.005007     -0.019318
     -0.24424      7.25141     18.92223         0.002875     -0.000190      0.010032
      6.16475      3.85289      1.62154        -0.002264      0.000237      0.007501
      6.17176      3.83969      8.45820        -0.008511      0.015368     -0.014202
      6.14507      3.84940     15.45025        -0.020574      0.013803      0.020838
     -1.34358      4.43278      5.07222        -0.007929      0.000693      0.015939
     -1.37343      4.52041     12.10927        -0.004561      0.033275     -0.024934
     -1.36428      4.44335     18.92813        -0.003995      0.001978      0.007420
      3.16352      3.42301      1.65359         0.000675     -0.001081      0.010009
      3.12661      3.42362      8.60735        -0.034661     -0.017112      0.029672
      3.14439      3.39726     15.48646         0.000368     -0.021567      0.027674
      1.63149      4.87642      5.04630        -0.006497     -0.013684      0.018149
      1.53421      4.74876     11.99994        -0.019411     -0.075887     -0.051149
      1.62681      4.87845     18.90860         0.000710     -0.003262      0.005472
      0.01451      0.01515      1.90575        -0.000547     -0.000563      0.017329
      4.70531      8.13831      9.00536         0.021419      0.052505     -0.157811
      4.76823      8.27492     15.71664        -0.000153      0.002684      0.020074
      0.01617      0.00355      5.36646        -0.005481     -0.008714      0.028570
      9.53430      0.00092     12.12454         0.063965      0.072494     -0.120119
      0.00648      0.00994     19.16786        -0.000131      0.001057      0.015762
      1.20483      2.08724      1.66811         0.000526     -0.000946      0.003813
      1.12183      2.00999      8.58622        -0.012873     -0.048247     -0.009933
      1.19665      2.06574     15.55450        -0.000248     -0.010539      0.021058
      3.58421      6.21677      5.08937        -0.005224     -0.008874      0.004629
      3.50008      6.03379     12.05530         0.001734     -0.017445     -0.002593
      3.58393      6.20978     18.95334         0.000548     -0.001394     -0.001374
      7.17311      0.01697      1.65818        -0.000627     -0.000743     -0.000347
      7.11161      0.02084      8.54292        -0.007347      0.000165     -0.027706
      7.16083      0.00279     15.52423         0.007825     -0.001621      0.004613
      2.39589      0.01952      5.08615        -0.002376     -0.004104      0.005713
      2.63691     -0.01490     12.04007         0.020690      0.014165      0.002852
      2.39979      0.00739     18.95586         0.001761     -0.001555      0.002599
     -3.56959      6.21530      1.64624        -0.000266     -0.000453     -0.000053
     -3.46728      6.19947      8.49353        -0.041987     -0.008557     -0.016715
      5.96426      6.21071     15.50958        -0.001016      0.010155     -0.001854
     -1.18252      2.07117      5.10294        -0.002766     -0.003598      0.006032
      8.06992      2.27877     12.06227        -0.075394      0.026359      0.004921
     -1.19137      2.08214     18.96467        -0.001384      0.001819      0.005209
      0.03433      5.50908      6.82271         0.001665     -0.013696      0.009558
      0.01792      5.47748     13.83373         0.004227     -0.015440      0.001070
      0.01825      5.52154     20.68555         0.000213     -0.002077      0.002654
      4.75082      2.85352      6.79266        -0.018533      0.008391      0.001210
      4.74390      2.77286     13.78048        -0.005464     -0.003475      0.015001
      4.77428      2.78227     20.65978        -0.000867      0.001288      0.001842
      4.80118      2.76099      3.38096         0.000247     -0.004392      0.000147
      4.76741      2.72740     10.25640        -0.011951     -0.003345     -0.001796
      4.78899      2.75350     17.24816         0.003452     -0.005927      0.012141
      0.00217      5.56221      3.35886        -0.001919     -0.000604      0.007665
     -0.00049      5.57704     10.28555        -0.002924      0.009777     -0.004103
     -0.01042      5.52724     17.23408        -0.001152      0.001864     -0.002144
      3.68794      0.27192      1.65693        -0.001234     -0.003272     -0.018019
      3.64490      0.25808      8.56981         0.027675     -0.012460     -0.006526
      3.66543      0.24465     15.48286         0.021353     -0.053966      0.013592
      1.12051      8.05390      5.13869         0.001119     -0.019961     -0.006401
      1.16092      8.00371     12.06042         0.032795      0.006523      0.021365
      1.10944      8.03149     18.95328        -0.007425      0.002349     -0.018268
      7.51576      3.06947      1.67173         0.001214      0.000367     -0.014944
      7.51858      3.06492      8.60063        -0.010502      0.012937      0.012191
      7.48871      3.05795     15.50680         0.029046      0.035713      0.014603
     -2.68798      5.22647      5.09277         0.008574      0.015447      0.000571
     -2.74858      5.27025     12.03001        -0.006704      0.003094      0.003596
     -2.71673      5.22606     18.94437        -0.003291     -0.007914     -0.021456
      3.16877      4.98527      1.67095        -0.003046      0.000310     -0.017922
      3.15902      4.98670      8.58231        -0.015864     -0.021715      0.013071
      3.15560      4.95823     15.50129        -0.046825      0.012162      0.013609
      1.62797      3.31554      5.13592        -0.023406     -0.008827     -0.000170
      1.56637      3.18389     12.06002        -0.027896     -0.067243      0.030481
      1.62481      3.31654     18.95094         0.009813      0.006914     -0.013555
     -4.77011      8.24491      6.34451        -0.013309     -0.014595      0.001105
      0.16286      0.39169     13.00739         0.032709      0.169207     -0.035843
      0.00817      0.00833     20.14726         0.000049     -0.002145     -0.018189
      0.01198      0.00693      2.88443        -0.002508     -0.003312     -0.019115
      0.25294      0.63402     11.40738        -0.009733      0.099990     -0.016328
      4.77219      8.27120     16.69633        -0.001867     -0.002151      0.008971
      4.40627      7.43823      9.62756         0.077636      0.221749      0.032127
 -----------------------------------------------------------------------------------
    total drift:                               -0.000867     -0.000591     -0.000849


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.39366650 eV

  energy  without entropy=     -941.39366650  energy(sigma->0) =     -941.39366650
 
 d Force =-0.4234287E-02[-0.532E-02,-0.315E-02]  d Energy =-0.4228256E-02-0.603E-05
 d Force =-0.1870137E+00[-0.194E+00,-0.180E+00]  d Ewald  =-0.1870146E+00 0.887E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.74310     -4.48548     -0.37387
     -4.48548    -51.70000     -0.69297
     -0.37387     -0.69297    -49.78149
  FORCES: max atom, RMS     0.237133    0.045551
  FORCE total and by dimension    0.525318    0.221749
  Stress total and by dimension   86.996870   51.700003
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5809
 eigenvalue spectrum of G is  0.7870  0.3749


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61451.19 KBytes
  max/ min on nodes  :       5753.47       4782.98

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.77: real time    9.82


----------------------------------------- Iteration   34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9665410E-02  (-0.2697208E+00)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8783443 magnetization 

 Broyden mixing:
  rms(total) = 0.35332E-01    rms(broyden)= 0.35107E-01
  rms(prec ) = 0.36078E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.00903869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77220412
  PAW double counting   =    101757.86408615  -101754.24261790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10899359
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40333239 eV

  energy without entropy =     -941.40333239  energy(sigma->0) =     -941.40333239


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5966837E-02  (-0.6891263E-02)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8788833 magnetization 

 Broyden mixing:
  rms(total) = 0.17475E-01    rms(broyden)= 0.17423E-01
  rms(prec ) = 0.18290E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9232
  0.9232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17299.99262887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77037579
  PAW double counting   =    101758.74517020  -101755.12434023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12890365
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40929922 eV

  energy without entropy =     -941.40929922  energy(sigma->0) =     -941.40929922


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5019
 total energy-change (2. order) : 0.5675010E-03  (-0.1925126E-03)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8785911 magnetization 

 Broyden mixing:
  rms(total) = 0.11037E-01    rms(broyden)= 0.11031E-01
  rms(prec ) = 0.11579E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  1.0189  2.2045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.05970389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77510094
  PAW double counting   =    101758.22348174  -101754.60236520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06627286
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40873172 eV

  energy without entropy =     -941.40873172  energy(sigma->0) =     -941.40873172


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4213
 total energy-change (2. order) : 0.9693521E-04  (-0.1864736E-03)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8780590 magnetization 

 Broyden mixing:
  rms(total) = 0.40575E-02    rms(broyden)= 0.40527E-02
  rms(prec ) = 0.43127E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3425
  2.1602  0.9336  0.9336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.11557805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77930735
  PAW double counting   =    101756.95324770  -101753.33052362
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01611570
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40863479 eV

  energy without entropy =     -941.40863479  energy(sigma->0) =     -941.40863479


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5791
 total energy-change (2. order) : 0.5813426E-04  (-0.1044305E-04)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8780893 magnetization 

 Broyden mixing:
  rms(total) = 0.17132E-02    rms(broyden)= 0.17127E-02
  rms(prec ) = 0.18094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3814
  2.2932  1.1418  1.1418  0.9487

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.09611721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77790241
  PAW double counting   =    101756.77371575  -101753.15053037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.03457477
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40857665 eV

  energy without entropy =     -941.40857665  energy(sigma->0) =     -941.40857665


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5737
 total energy-change (2. order) : 0.1411536E-06  (-0.6340009E-05)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8781838 magnetization 

 Broyden mixing:
  rms(total) = 0.75891E-03    rms(broyden)= 0.75756E-03
  rms(prec ) = 0.80638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4309
  2.4683  1.0543  1.0543  1.2887  1.2887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.08505317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77711527
  PAW double counting   =    101756.47811561  -101752.85421172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04557004
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40857651 eV

  energy without entropy =     -941.40857651  energy(sigma->0) =     -941.40857651


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  5075
 total energy-change (2. order) :-0.6185001E-06  (-0.2106727E-05)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8781043 magnetization 

 Broyden mixing:
  rms(total) = 0.62317E-03    rms(broyden)= 0.62292E-03
  rms(prec ) = 0.66488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4485
  2.6483  2.0144  0.9938  0.9938  1.0203  1.0203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.09079423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77762749
  PAW double counting   =    101756.43234720  -101752.80818411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04060101
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40857713 eV

  energy without entropy =     -941.40857713  energy(sigma->0) =     -941.40857713


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   34(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4306
 total energy-change (2. order) : 0.5726615E-06  (-0.7136430E-06)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8781043 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74737294
  -Hartree energ DENC   =    -17300.08612671
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77732502
  PAW double counting   =    101756.37073308  -101752.74615738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04537811
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.40857656 eV

  energy without entropy =     -941.40857656  energy(sigma->0) =     -941.40857656


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2416       2 -71.5921       3 -71.5880       4 -71.3428       5 -71.7998
       6 -71.2525       7 -71.2276       8 -71.5740       9 -71.6342      10 -71.3748
      11 -71.7137      12 -71.2543      13 -71.2442      14 -71.5053      15 -71.6173
      16 -71.3159      17 -71.7963      18 -71.2488      19 -71.3009      20 -71.8085
      21 -71.3312      22 -71.2218      23 -71.6362      24 -71.4555      25 -71.3322
      26 -71.7471      27 -71.3251      28 -71.2095      29 -71.6845      30 -71.4721
      31 -71.2887      32 -71.9417      33 -71.3467      34 -71.2198      35 -71.6691
      36 -71.4696      37 -71.4556      38 -71.8153      39 -71.7788      40 -71.5741
      41 -72.0469      42 -71.5198      43 -71.4613      44 -71.7335      45 -71.7949
      46 -71.5754      47 -72.0022      48 -71.5250      49 -71.4661      50 -71.8218
      51 -71.7558      52 -71.5435      53 -72.1108      54 -71.5184      55 -71.4367
      56 -71.8109      57 -71.7154      58 -71.5273      59 -72.1602      60 -71.5019
      61 -71.4249      62 -71.8031      63 -71.7296      64 -71.5411      65 -72.0714
      66 -71.5007      67 -71.4358      68 -71.7239      69 -71.7420      70 -71.5343
      71 -72.1142      72 -71.5042      73 -70.9077      74 -71.1347      75 -71.1749
      76 -71.0351      77 -74.5597      78 -70.9661      79 -44.3240      80 -44.9208
      81 -44.5085      82 -44.4304      83 -45.1688      84 -44.3875      85 -44.3188
      86 -44.6116      87 -44.5630      88 -44.4447      89 -45.0318      90 -44.3790
      91 -44.3107      92 -44.6985      93 -44.5739      94 -44.4393      95 -45.1060
      96 -44.3715      97 -44.8838      98 -44.9998      99 -44.6557     100 -44.6932
     101 -45.0091     102 -44.5675     103 -44.6998     104 -45.1196     105 -44.8037
     106 -44.5863     107 -45.0149     108 -44.7282     109 -86.2759     110 -86.6478
     111 -86.5639     112 -86.3650     113 -86.8876     114 -86.3363     115 -86.2678
     116 -86.6499     117 -86.5834     118 -86.3853     119 -86.8203     120 -86.3352
     121 -86.2760     122 -86.6005     123 -86.5862     124 -86.3687     125 -86.9031
     126 -86.3403     127 -35.7551     128 -38.1840     129 -35.6776     130 -35.6364
     131 -37.9300     132 -35.8665     133 -35.9034
 
 
 
 E-fermi :   2.2830     XC(G=0): -10.0050     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2916      2.00000
      2     -36.2529      2.00000
      3     -36.2270      2.00000
      4     -36.1784      2.00000
      5     -36.1379      2.00000
      6     -36.1271      2.00000
      7     -36.1226      2.00000
      8     -36.0258      2.00000
      9     -35.9888      2.00000
     10     -35.9152      2.00000
     11     -35.8473      2.00000
     12     -35.8262      2.00000
     13     -35.8230      2.00000
     14     -35.8048      2.00000
     15     -35.7672      2.00000
     16     -35.7411      2.00000
     17     -35.7058      2.00000
     18     -35.6991      2.00000
     19     -35.6901      2.00000
     20     -35.6864      2.00000
     21     -35.6417      2.00000
     22     -35.5675      2.00000
     23     -35.5614      2.00000
     24     -35.5542      2.00000
     25     -35.5120      2.00000
     26     -35.5036      2.00000
     27     -35.4965      2.00000
     28     -35.4473      2.00000
     29     -35.4425      2.00000
     30     -35.4355      2.00000
     31     -19.2671      2.00000
     32     -18.6374      2.00000
     33     -18.5559      2.00000
     34     -18.4990      2.00000
     35     -18.3605      2.00000
     36     -18.3426      2.00000
     37     -18.3099      2.00000
     38     -18.2702      2.00000
     39     -18.2297      2.00000
     40     -18.2140      2.00000
     41     -18.1078      2.00000
     42     -18.0735      2.00000
     43     -18.0504      2.00000
     44     -18.0375      2.00000
     45     -18.0131      2.00000
     46     -18.0114      2.00000
     47     -17.9679      2.00000
     48     -17.8894      2.00000
     49     -17.8838      2.00000
     50     -17.6727      2.00000
     51     -17.5894      2.00000
     52     -17.5247      2.00000
     53     -17.4991      2.00000
     54     -17.4805      2.00000
     55     -17.4367      2.00000
     56     -17.4095      2.00000
     57     -17.3791      2.00000
     58     -17.3695      2.00000
     59     -17.3589      2.00000
     60     -17.3368      2.00000
     61     -17.2965      2.00000
     62     -17.2905      2.00000
     63     -17.2889      2.00000
     64     -17.2743      2.00000
     65     -17.2571      2.00000
     66     -17.2309      2.00000
     67     -17.2038      2.00000
     68     -17.1908      2.00000
     69     -17.1827      2.00000
     70     -17.1565      2.00000
     71     -17.1531      2.00000
     72     -17.1356      2.00000
     73     -17.1286      2.00000
     74     -17.1208      2.00000
     75     -17.0874      2.00000
     76     -17.0776      2.00000
     77     -17.0720      2.00000
     78     -17.0618      2.00000
     79     -17.0537      2.00000
     80     -17.0452      2.00000
     81     -17.0376      2.00000
     82     -17.0329      2.00000
     83     -17.0239      2.00000
     84     -17.0009      2.00000
     85     -16.9866      2.00000
     86     -16.9738      2.00000
     87     -16.9721      2.00000
     88     -16.9518      2.00000
     89     -16.9466      2.00000
     90     -16.9454      2.00000
     91     -16.9394      2.00000
     92     -16.9239      2.00000
     93     -16.9095      2.00000
     94     -16.9022      2.00000
     95     -16.8797      2.00000
     96     -16.8730      2.00000
     97     -16.8670      2.00000
     98     -16.8563      2.00000
     99     -16.8516      2.00000
    100     -16.8479      2.00000
    101     -16.8290      2.00000
    102     -16.8230      2.00000
    103     -16.8162      2.00000
    104     -16.8063      2.00000
    105     -16.7982      2.00000
    106     -16.7845      2.00000
    107     -16.7696      2.00000
    108     -16.7667      2.00000
    109     -16.7604      2.00000
    110     -16.7527      2.00000
    111     -16.7350      2.00000
    112     -16.7254      2.00000
    113     -16.7048      2.00000
    114     -16.6984      2.00000
    115     -16.6961      2.00000
    116     -16.6863      2.00000
    117     -16.6820      2.00000
    118     -16.6776      2.00000
    119     -16.6621      2.00000
    120     -16.6610      2.00000
    121     -16.6391      2.00000
    122     -16.6299      2.00000
    123     -16.6016      2.00000
    124     -16.5992      2.00000
    125     -16.5900      2.00000
    126     -16.5792      2.00000
    127     -16.5678      2.00000
    128     -16.5650      2.00000
    129     -16.5502      2.00000
    130     -16.5468      2.00000
    131     -16.5400      2.00000
    132     -16.4846      2.00000
    133     -16.4769      2.00000
    134     -16.4540      2.00000
    135     -16.4315      2.00000
    136     -16.4286      2.00000
    137     -16.4071      2.00000
    138     -16.3549      2.00000
    139     -16.3491      2.00000
    140     -15.7405      2.00000
    141     -15.6782      2.00000
    142     -15.6641      2.00000
    143     -15.6367      2.00000
    144     -15.5528      2.00000
    145     -15.5010      2.00000
    146     -15.4670      2.00000
    147     -15.4426      2.00000
    148     -15.4243      2.00000
    149     -15.3930      2.00000
    150     -15.3836      2.00000
    151     -15.3685      2.00000
    152     -15.3620      2.00000
    153     -15.3571      2.00000
    154     -15.3418      2.00000
    155     -15.3125      2.00000
    156     -15.2978      2.00000
    157     -15.2806      2.00000
    158     -15.2478      2.00000
    159     -15.2379      2.00000
    160     -15.2036      2.00000
    161     -15.1918      2.00000
    162     -15.1883      2.00000
    163     -15.1792      2.00000
    164     -15.1733      2.00000
    165     -15.1681      2.00000
    166     -15.1576      2.00000
    167     -15.1428      2.00000
    168     -15.1302      2.00000
    169     -15.1233      2.00000
    170     -15.0963      2.00000
    171     -15.0924      2.00000
    172     -15.0692      2.00000
    173     -15.0625      2.00000
    174     -15.0604      2.00000
    175     -15.0205      2.00000
    176     -14.9918      2.00000
    177     -14.9740      2.00000
    178     -14.9732      2.00000
    179     -14.9583      2.00000
    180     -14.9541      2.00000
    181     -14.9387      2.00000
    182     -14.9354      2.00000
    183     -14.9340      2.00000
    184     -14.9323      2.00000
    185     -14.8963      2.00000
    186     -14.8605      2.00000
    187     -14.8558      2.00000
    188     -14.8402      2.00000
    189     -14.8354      2.00000
    190     -14.8292      2.00000
    191     -14.7657      2.00000
    192     -14.7620      2.00000
    193     -14.7475      2.00000
    194     -14.7243      2.00000
    195     -14.7174      2.00000
    196     -14.5914      2.00000
    197     -14.5366      2.00000
    198     -14.4576      2.00000
    199      -7.1070      2.00000
    200      -5.5022      2.00000
    201      -5.2508      2.00000
    202      -5.1953      2.00000
    203      -5.1678      2.00000
    204      -5.1101      2.00000
    205      -4.9953      2.00000
    206      -4.9655      2.00000
    207      -4.9426      2.00000
    208      -4.9237      2.00000
    209      -4.9132      2.00000
    210      -4.8166      2.00000
    211      -4.7411      2.00000
    212      -4.7338      2.00000
    213      -4.6788      2.00000
    214      -4.6694      2.00000
    215      -4.6479      2.00000
    216      -4.5948      2.00000
    217      -4.5905      2.00000
    218      -3.6369      2.00000
    219      -3.3373      2.00000
    220      -3.3117      2.00000
    221      -3.2391      2.00000
    222      -3.1535      2.00000
    223      -3.0952      2.00000
    224      -3.0853      2.00000
    225      -3.0660      2.00000
    226      -3.0559      2.00000
    227      -3.0354      2.00000
    228      -2.9916      2.00000
    229      -2.9467      2.00000
    230      -2.9317      2.00000
    231      -2.9098      2.00000
    232      -2.8800      2.00000
    233      -2.8493      2.00000
    234      -2.8464      2.00000
    235      -2.8358      2.00000
    236      -2.8269      2.00000
    237      -2.8192      2.00000
    238      -2.8032      2.00000
    239      -2.7891      2.00000
    240      -2.7809      2.00000
    241      -2.7604      2.00000
    242      -2.7529      2.00000
    243      -2.7301      2.00000
    244      -2.7196      2.00000
    245      -2.6805      2.00000
    246      -2.6625      2.00000
    247      -2.6573      2.00000
    248      -2.6316      2.00000
    249      -2.6279      2.00000
    250      -2.6108      2.00000
    251      -2.6043      2.00000
    252      -2.5775      2.00000
    253      -2.5653      2.00000
    254      -2.5326      2.00000
    255      -2.5298      2.00000
    256      -2.5200      2.00000
    257      -2.4753      2.00000
    258      -2.4639      2.00000
    259      -2.4513      2.00000
    260      -2.4433      2.00000
    261      -2.3718      2.00000
    262      -2.3568      2.00000
    263      -2.3524      2.00000
    264      -2.3493      2.00000
    265      -2.3355      2.00000
    266      -2.3052      2.00000
    267      -2.2943      2.00000
    268      -2.2844      2.00000
    269      -2.2524      2.00000
    270      -2.2026      2.00000
    271      -2.1995      2.00000
    272      -2.1927      2.00000
    273      -2.1698      2.00000
    274      -2.1657      2.00000
    275      -2.1297      2.00000
    276      -1.9786      2.00000
    277      -1.7767      2.00000
    278      -1.6599      2.00000
    279      -1.3412      2.00000
    280      -1.2604      2.00000
    281      -1.0926      2.00000
    282      -1.0721      2.00000
    283      -1.0362      2.00000
    284      -1.0085      2.00000
    285      -0.9204      2.00000
    286      -0.8998      2.00000
    287      -0.8790      2.00000
    288      -0.8534      2.00000
    289      -0.8414      2.00000
    290      -0.8160      2.00000
    291      -0.7583      2.00000
    292      -0.7456      2.00000
    293      -0.7304      2.00000
    294      -0.7036      2.00000
    295      -0.6763      2.00000
    296      -0.6615      2.00000
    297      -0.6413      2.00000
    298      -0.6233      2.00000
    299      -0.6018      2.00000
    300      -0.5878      2.00000
    301      -0.5873      2.00000
    302      -0.5708      2.00000
    303      -0.5360      2.00000
    304      -0.5258      2.00000
    305      -0.5177      2.00000
    306      -0.5037      2.00000
    307      -0.4461      2.00000
    308      -0.4373      2.00000
    309      -0.4159      2.00000
    310      -0.4113      2.00000
    311      -0.4003      2.00000
    312      -0.3993      2.00000
    313      -0.3952      2.00000
    314      -0.3776      2.00000
    315      -0.3629      2.00000
    316      -0.3443      2.00000
    317      -0.3082      2.00000
    318      -0.2947      2.00000
    319      -0.2839      2.00000
    320      -0.2751      2.00000
    321      -0.2505      2.00000
    322      -0.2382      2.00000
    323      -0.2363      2.00000
    324      -0.2309      2.00000
    325      -0.1799      2.00000
    326      -0.1761      2.00000
    327      -0.1424      2.00000
    328      -0.1238      2.00000
    329      -0.1107      2.00000
    330      -0.0983      2.00000
    331      -0.0929      2.00000
    332      -0.0819      2.00000
    333      -0.0653      2.00000
    334      -0.0588      2.00000
    335      -0.0379      2.00000
    336       0.0046      2.00000
    337       0.0080      2.00000
    338       0.0279      2.00000
    339       0.0815      2.00000
    340       0.1035      2.00000
    341       0.1222      2.00000
    342       0.1282      2.00000
    343       0.1429      2.00000
    344       0.1596      2.00000
    345       0.1876      2.00000
    346       0.2107      2.00000
    347       0.2233      2.00000
    348       0.2388      2.00000
    349       0.2619      2.00000
    350       0.2654      2.00000
    351       0.2845      2.00000
    352       0.2876      2.00000
    353       0.2998      2.00000
    354       0.3153      2.00000
    355       0.3677      2.00000
    356       0.3703      2.00000
    357       0.3980      2.00000
    358       0.4084      2.00000
    359       0.4250      2.00000
    360       0.4313      2.00000
    361       0.4452      2.00000
    362       0.4502      2.00000
    363       0.5214      2.00000
    364       0.5236      2.00000
    365       0.5661      2.00000
    366       0.6451      2.00000
    367       0.6483      2.00000
    368       0.7727      2.00000
    369       0.7899      2.00000
    370       0.8653      2.00000
    371       0.9001      2.00000
    372       0.9054      2.00000
    373       0.9530      2.00000
    374       0.9882      2.00000
    375       1.0061      2.00000
    376       1.0210      2.00000
    377       1.0469      2.00000
    378       1.0550      2.00000
    379       1.0765      2.00000
    380       1.0925      2.00000
    381       1.1137      2.00000
    382       1.1209      2.00000
    383       1.1315      2.00000
    384       1.1566      2.00000
    385       1.1693      2.00000
    386       1.1764      2.00000
    387       1.1999      2.00000
    388       1.2188      2.00000
    389       1.2412      2.00000
    390       1.2459      2.00000
    391       1.2561      2.00000
    392       1.2733      2.00000
    393       1.2878      2.00000
    394       1.2965      2.00000
    395       1.3273      2.00000
    396       1.3471      2.00000
    397       1.3623      2.00000
    398       1.4001      2.00000
    399       1.4302      2.00000
    400       1.4397      2.00000
    401       1.4455      2.00000
    402       1.4588      2.00000
    403       1.4660      2.00000
    404       1.4751      2.00000
    405       1.4796      2.00000
    406       1.4962      2.00000
    407       1.5068      2.00000
    408       1.5472      2.00000
    409       1.5592      2.00000
    410       1.5714      2.00000
    411       1.5735      2.00000
    412       1.5875      2.00000
    413       1.5989      2.00000
    414       1.6019      2.00000
    415       1.6488      2.00000
    416       1.6553      2.00000
    417       1.6645      2.00000
    418       1.6945      2.00000
    419       1.7107      2.00000
    420       1.7374      2.00000
    421       1.7504      2.00000
    422       1.7739      2.00000
    423       1.7904      2.00000
    424       1.8202      2.00000
    425       1.8259      2.00000
    426       1.8758      2.00000
    427       1.9082      2.00000
    428       1.9111      2.00000
    429       1.9204      2.00000
    430       1.9871      2.00000
    431       1.9896      2.00000
    432       2.0049      2.00000
    433       6.7794      0.00000
    434       7.5591      0.00000
    435       7.7185      0.00000
    436       8.0889      0.00000
    437       8.1462      0.00000
    438       8.1605      0.00000
    439       8.2064      0.00000
    440       8.4032      0.00000
    441       8.4315      0.00000
    442       8.4832      0.00000
    443       8.5323      0.00000
    444       8.5522      0.00000
    445       8.5565      0.00000
    446       8.5776      0.00000
    447       8.5837      0.00000
    448       8.6129      0.00000
    449       8.6355      0.00000
    450       8.6779      0.00000
    451       8.7054      0.00000
    452       8.7320      0.00000
    453       8.7550      0.00000
    454       8.7637      0.00000
    455       8.8369      0.00000
    456       8.8491      0.00000
    457       8.8754      0.00000
    458       8.9075      0.00000
    459       8.9149      0.00000
    460       8.9328      0.00000
    461       8.9373      0.00000
    462       8.9486      0.00000
    463       8.9630      0.00000
    464       8.9756      0.00000
    465       8.9943      0.00000
    466       9.0093      0.00000
    467       9.0247      0.00000
    468       9.0515      0.00000
    469       9.0802      0.00000
    470       9.1318      0.00000
    471       9.1524      0.00000
    472       9.1609      0.00000
    473       9.1834      0.00000
    474       9.2016      0.00000
    475       9.2152      0.00000
    476       9.2331      0.00000
    477       9.2584      0.00000
    478       9.2663      0.00000
    479       9.2817      0.00000
    480       9.2932      0.00000
    481       9.2990      0.00000
    482       9.3113      0.00000
    483       9.3178      0.00000
    484       9.3334      0.00000
    485       9.3589      0.00000
    486       9.3763      0.00000
    487       9.4036      0.00000
    488       9.4398      0.00000
    489       9.4443      0.00000
    490       9.4560      0.00000
    491       9.4587      0.00000
    492       9.4791      0.00000
    493       9.4858      0.00000
    494       9.4989      0.00000
    495       9.5084      0.00000
    496       9.5205      0.00000
    497       9.5274      0.00000
    498       9.5438      0.00000
    499       9.5818      0.00000
    500       9.5943      0.00000
    501       9.5985      0.00000
    502       9.6256      0.00000
    503       9.6334      0.00000
    504       9.6438      0.00000
    505       9.6562      0.00000
    506       9.6750      0.00000
    507       9.6790      0.00000
    508       9.7002      0.00000
    509       9.7046      0.00000
    510       9.7312      0.00000
    511       9.7440      0.00000
    512       9.7534      0.00000
    513       9.7648      0.00000
    514       9.7710      0.00000
    515       9.7922      0.00000
    516       9.8077      0.00000
    517       9.8165      0.00000
    518       9.8333      0.00000
    519       9.8452      0.00000
    520       9.8547      0.00000
    521       9.8825      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2916      2.00000
      2     -36.2529      2.00000
      3     -36.2270      2.00000
      4     -36.1784      2.00000
      5     -36.1379      2.00000
      6     -36.1271      2.00000
      7     -36.1226      2.00000
      8     -36.0258      2.00000
      9     -35.9888      2.00000
     10     -35.9152      2.00000
     11     -35.8473      2.00000
     12     -35.8261      2.00000
     13     -35.8230      2.00000
     14     -35.8048      2.00000
     15     -35.7672      2.00000
     16     -35.7411      2.00000
     17     -35.7058      2.00000
     18     -35.6991      2.00000
     19     -35.6901      2.00000
     20     -35.6864      2.00000
     21     -35.6417      2.00000
     22     -35.5675      2.00000
     23     -35.5614      2.00000
     24     -35.5542      2.00000
     25     -35.5120      2.00000
     26     -35.5036      2.00000
     27     -35.4965      2.00000
     28     -35.4473      2.00000
     29     -35.4425      2.00000
     30     -35.4355      2.00000
     31     -19.2756      2.00000
     32     -18.6633      2.00000
     33     -18.5191      2.00000
     34     -18.4682      2.00000
     35     -18.3912      2.00000
     36     -18.3302      2.00000
     37     -18.3200      2.00000
     38     -18.2674      2.00000
     39     -18.2275      2.00000
     40     -18.1891      2.00000
     41     -18.1230      2.00000
     42     -18.0944      2.00000
     43     -18.0608      2.00000
     44     -18.0371      2.00000
     45     -18.0087      2.00000
     46     -18.0000      2.00000
     47     -17.9744      2.00000
     48     -17.9090      2.00000
     49     -17.8571      2.00000
     50     -17.6331      2.00000
     51     -17.6094      2.00000
     52     -17.5392      2.00000
     53     -17.4775      2.00000
     54     -17.4612      2.00000
     55     -17.4526      2.00000
     56     -17.4268      2.00000
     57     -17.3886      2.00000
     58     -17.3649      2.00000
     59     -17.3378      2.00000
     60     -17.3201      2.00000
     61     -17.3100      2.00000
     62     -17.2989      2.00000
     63     -17.2859      2.00000
     64     -17.2582      2.00000
     65     -17.2418      2.00000
     66     -17.2158      2.00000
     67     -17.2070      2.00000
     68     -17.1930      2.00000
     69     -17.1853      2.00000
     70     -17.1721      2.00000
     71     -17.1647      2.00000
     72     -17.1497      2.00000
     73     -17.1219      2.00000
     74     -17.1114      2.00000
     75     -17.0967      2.00000
     76     -17.0951      2.00000
     77     -17.0788      2.00000
     78     -17.0672      2.00000
     79     -17.0594      2.00000
     80     -17.0487      2.00000
     81     -17.0376      2.00000
     82     -17.0242      2.00000
     83     -17.0194      2.00000
     84     -17.0157      2.00000
     85     -16.9876      2.00000
     86     -16.9777      2.00000
     87     -16.9758      2.00000
     88     -16.9586      2.00000
     89     -16.9534      2.00000
     90     -16.9397      2.00000
     91     -16.9348      2.00000
     92     -16.9273      2.00000
     93     -16.9132      2.00000
     94     -16.8922      2.00000
     95     -16.8892      2.00000
     96     -16.8811      2.00000
     97     -16.8717      2.00000
     98     -16.8565      2.00000
     99     -16.8557      2.00000
    100     -16.8398      2.00000
    101     -16.8259      2.00000
    102     -16.8188      2.00000
    103     -16.8084      2.00000
    104     -16.8012      2.00000
    105     -16.7938      2.00000
    106     -16.7798      2.00000
    107     -16.7683      2.00000
    108     -16.7659      2.00000
    109     -16.7514      2.00000
    110     -16.7426      2.00000
    111     -16.7400      2.00000
    112     -16.7283      2.00000
    113     -16.7182      2.00000
    114     -16.7085      2.00000
    115     -16.7029      2.00000
    116     -16.7004      2.00000
    117     -16.6907      2.00000
    118     -16.6771      2.00000
    119     -16.6644      2.00000
    120     -16.6387      2.00000
    121     -16.6303      2.00000
    122     -16.6215      2.00000
    123     -16.6052      2.00000
    124     -16.5912      2.00000
    125     -16.5888      2.00000
    126     -16.5827      2.00000
    127     -16.5770      2.00000
    128     -16.5620      2.00000
    129     -16.5497      2.00000
    130     -16.5479      2.00000
    131     -16.5352      2.00000
    132     -16.5007      2.00000
    133     -16.4754      2.00000
    134     -16.4516      2.00000
    135     -16.4377      2.00000
    136     -16.4115      2.00000
    137     -16.3972      2.00000
    138     -16.3706      2.00000
    139     -16.3476      2.00000
    140     -15.7469      2.00000
    141     -15.6853      2.00000
    142     -15.6477      2.00000
    143     -15.6163      2.00000
    144     -15.5396      2.00000
    145     -15.4989      2.00000
    146     -15.4785      2.00000
    147     -15.4610      2.00000
    148     -15.4328      2.00000
    149     -15.4046      2.00000
    150     -15.3760      2.00000
    151     -15.3692      2.00000
    152     -15.3630      2.00000
    153     -15.3475      2.00000
    154     -15.3318      2.00000
    155     -15.3104      2.00000
    156     -15.2982      2.00000
    157     -15.2869      2.00000
    158     -15.2480      2.00000
    159     -15.2339      2.00000
    160     -15.2194      2.00000
    161     -15.2089      2.00000
    162     -15.1936      2.00000
    163     -15.1859      2.00000
    164     -15.1795      2.00000
    165     -15.1764      2.00000
    166     -15.1620      2.00000
    167     -15.1450      2.00000
    168     -15.1360      2.00000
    169     -15.1185      2.00000
    170     -15.0944      2.00000
    171     -15.0767      2.00000
    172     -15.0753      2.00000
    173     -15.0532      2.00000
    174     -15.0460      2.00000
    175     -15.0373      2.00000
    176     -15.0174      2.00000
    177     -15.0079      2.00000
    178     -14.9867      2.00000
    179     -14.9770      2.00000
    180     -14.9599      2.00000
    181     -14.9337      2.00000
    182     -14.9211      2.00000
    183     -14.9171      2.00000
    184     -14.8971      2.00000
    185     -14.8876      2.00000
    186     -14.8697      2.00000
    187     -14.8568      2.00000
    188     -14.8451      2.00000
    189     -14.8276      2.00000
    190     -14.7974      2.00000
    191     -14.7749      2.00000
    192     -14.7605      2.00000
    193     -14.7402      2.00000
    194     -14.7136      2.00000
    195     -14.6990      2.00000
    196     -14.5818      2.00000
    197     -14.5248      2.00000
    198     -14.4611      2.00000
    199      -7.1074      2.00000
    200      -5.4194      2.00000
    201      -5.3010      2.00000
    202      -5.2156      2.00000
    203      -5.1021      2.00000
    204      -5.0666      2.00000
    205      -5.0071      2.00000
    206      -4.9782      2.00000
    207      -4.9640      2.00000
    208      -4.9281      2.00000
    209      -4.8838      2.00000
    210      -4.8045      2.00000
    211      -4.7937      2.00000
    212      -4.7522      2.00000
    213      -4.7027      2.00000
    214      -4.6790      2.00000
    215      -4.6618      2.00000
    216      -4.6060      2.00000
    217      -4.5389      2.00000
    218      -3.7673      2.00000
    219      -3.4216      2.00000
    220      -3.3959      2.00000
    221      -3.2746      2.00000
    222      -3.1981      2.00000
    223      -3.1361      2.00000
    224      -3.1132      2.00000
    225      -3.0947      2.00000
    226      -3.0730      2.00000
    227      -3.0561      2.00000
    228      -3.0122      2.00000
    229      -2.9855      2.00000
    230      -2.9643      2.00000
    231      -2.9587      2.00000
    232      -2.9280      2.00000
    233      -2.9257      2.00000
    234      -2.8999      2.00000
    235      -2.8597      2.00000
    236      -2.8064      2.00000
    237      -2.7905      2.00000
    238      -2.7761      2.00000
    239      -2.7731      2.00000
    240      -2.7561      2.00000
    241      -2.7380      2.00000
    242      -2.7312      2.00000
    243      -2.7182      2.00000
    244      -2.7010      2.00000
    245      -2.6839      2.00000
    246      -2.6685      2.00000
    247      -2.6520      2.00000
    248      -2.6370      2.00000
    249      -2.6287      2.00000
    250      -2.5917      2.00000
    251      -2.5897      2.00000
    252      -2.5753      2.00000
    253      -2.5601      2.00000
    254      -2.5373      2.00000
    255      -2.5158      2.00000
    256      -2.4945      2.00000
    257      -2.4844      2.00000
    258      -2.4592      2.00000
    259      -2.4450      2.00000
    260      -2.3999      2.00000
    261      -2.3828      2.00000
    262      -2.3718      2.00000
    263      -2.3460      2.00000
    264      -2.3338      2.00000
    265      -2.2822      2.00000
    266      -2.2689      2.00000
    267      -2.2376      2.00000
    268      -2.2220      2.00000
    269      -2.2015      2.00000
    270      -2.1744      2.00000
    271      -2.1656      2.00000
    272      -2.1429      2.00000
    273      -2.1192      2.00000
    274      -2.0911      2.00000
    275      -2.0536      2.00000
    276      -1.9730      2.00000
    277      -1.7825      2.00000
    278      -1.6547      2.00000
    279      -1.2006      2.00000
    280      -1.1432      2.00000
    281      -1.0767      2.00000
    282      -1.0585      2.00000
    283      -0.9798      2.00000
    284      -0.9741      2.00000
    285      -0.9465      2.00000
    286      -0.8621      2.00000
    287      -0.8395      2.00000
    288      -0.8227      2.00000
    289      -0.7959      2.00000
    290      -0.7773      2.00000
    291      -0.7499      2.00000
    292      -0.7362      2.00000
    293      -0.7223      2.00000
    294      -0.7048      2.00000
    295      -0.6928      2.00000
    296      -0.6721      2.00000
    297      -0.6547      2.00000
    298      -0.6400      2.00000
    299      -0.6126      2.00000
    300      -0.6051      2.00000
    301      -0.5975      2.00000
    302      -0.5641      2.00000
    303      -0.5491      2.00000
    304      -0.5389      2.00000
    305      -0.5007      2.00000
    306      -0.4909      2.00000
    307      -0.4687      2.00000
    308      -0.4561      2.00000
    309      -0.4372      2.00000
    310      -0.4231      2.00000
    311      -0.3942      2.00000
    312      -0.3700      2.00000
    313      -0.3634      2.00000
    314      -0.3564      2.00000
    315      -0.3436      2.00000
    316      -0.3332      2.00000
    317      -0.3053      2.00000
    318      -0.2999      2.00000
    319      -0.2910      2.00000
    320      -0.2841      2.00000
    321      -0.2605      2.00000
    322      -0.2359      2.00000
    323      -0.2264      2.00000
    324      -0.2245      2.00000
    325      -0.2113      2.00000
    326      -0.1948      2.00000
    327      -0.1755      2.00000
    328      -0.1496      2.00000
    329      -0.1474      2.00000
    330      -0.1270      2.00000
    331      -0.1187      2.00000
    332      -0.1088      2.00000
    333      -0.0715      2.00000
    334      -0.0611      2.00000
    335      -0.0451      2.00000
    336      -0.0046      2.00000
    337       0.0121      2.00000
    338       0.0152      2.00000
    339       0.0417      2.00000
    340       0.0483      2.00000
    341       0.0644      2.00000
    342       0.0882      2.00000
    343       0.0978      2.00000
    344       0.1216      2.00000
    345       0.1588      2.00000
    346       0.1738      2.00000
    347       0.2005      2.00000
    348       0.2215      2.00000
    349       0.2310      2.00000
    350       0.2439      2.00000
    351       0.2554      2.00000
    352       0.2821      2.00000
    353       0.3041      2.00000
    354       0.3333      2.00000
    355       0.3450      2.00000
    356       0.3751      2.00000
    357       0.4135      2.00000
    358       0.4240      2.00000
    359       0.4580      2.00000
    360       0.4724      2.00000
    361       0.4893      2.00000
    362       0.5285      2.00000
    363       0.5498      2.00000
    364       0.5660      2.00000
    365       0.6445      2.00000
    366       0.6788      2.00000
    367       0.6972      2.00000
    368       0.7176      2.00000
    369       0.7333      2.00000
    370       0.7964      2.00000
    371       0.8645      2.00000
    372       0.8988      2.00000
    373       0.9465      2.00000
    374       0.9744      2.00000
    375       0.9961      2.00000
    376       1.0331      2.00000
    377       1.0678      2.00000
    378       1.0878      2.00000
    379       1.1027      2.00000
    380       1.1138      2.00000
    381       1.1300      2.00000
    382       1.1588      2.00000
    383       1.1642      2.00000
    384       1.1673      2.00000
    385       1.2139      2.00000
    386       1.2234      2.00000
    387       1.2381      2.00000
    388       1.2480      2.00000
    389       1.2525      2.00000
    390       1.2643      2.00000
    391       1.2898      2.00000
    392       1.2951      2.00000
    393       1.3088      2.00000
    394       1.3153      2.00000
    395       1.3354      2.00000
    396       1.3550      2.00000
    397       1.3642      2.00000
    398       1.3934      2.00000
    399       1.3985      2.00000
    400       1.4169      2.00000
    401       1.4341      2.00000
    402       1.4406      2.00000
    403       1.4617      2.00000
    404       1.4719      2.00000
    405       1.4743      2.00000
    406       1.4890      2.00000
    407       1.5034      2.00000
    408       1.5106      2.00000
    409       1.5152      2.00000
    410       1.5382      2.00000
    411       1.5557      2.00000
    412       1.5690      2.00000
    413       1.5904      2.00000
    414       1.6017      2.00000
    415       1.6170      2.00000
    416       1.6233      2.00000
    417       1.6452      2.00000
    418       1.6540      2.00000
    419       1.6898      2.00000
    420       1.7078      2.00000
    421       1.7183      2.00000
    422       1.7367      2.00000
    423       1.7635      2.00000
    424       1.7775      2.00000
    425       1.7899      2.00000
    426       1.8089      2.00000
    427       1.8346      2.00000
    428       1.8805      2.00000
    429       1.9302      2.00000
    430       1.9592      2.00000
    431       1.9936      2.00000
    432       2.0410      2.00000
    433       7.1754      0.00000
    434       7.9168      0.00000
    435       7.9801      0.00000
    436       8.0719      0.00000
    437       8.1061      0.00000
    438       8.1793      0.00000
    439       8.2416      0.00000
    440       8.2927      0.00000
    441       8.3800      0.00000
    442       8.4586      0.00000
    443       8.4770      0.00000
    444       8.4961      0.00000
    445       8.5413      0.00000
    446       8.5656      0.00000
    447       8.5945      0.00000
    448       8.6011      0.00000
    449       8.6484      0.00000
    450       8.6853      0.00000
    451       8.7096      0.00000
    452       8.7294      0.00000
    453       8.7562      0.00000
    454       8.7976      0.00000
    455       8.8190      0.00000
    456       8.8292      0.00000
    457       8.8612      0.00000
    458       8.8789      0.00000
    459       8.8982      0.00000
    460       8.9103      0.00000
    461       8.9425      0.00000
    462       8.9744      0.00000
    463       8.9995      0.00000
    464       9.0124      0.00000
    465       9.0243      0.00000
    466       9.0301      0.00000
    467       9.0871      0.00000
    468       9.0913      0.00000
    469       9.1159      0.00000
    470       9.1295      0.00000
    471       9.1481      0.00000
    472       9.1672      0.00000
    473       9.1778      0.00000
    474       9.1978      0.00000
    475       9.2012      0.00000
    476       9.2175      0.00000
    477       9.2268      0.00000
    478       9.2562      0.00000
    479       9.2647      0.00000
    480       9.2733      0.00000
    481       9.2912      0.00000
    482       9.3130      0.00000
    483       9.3187      0.00000
    484       9.3363      0.00000
    485       9.3595      0.00000
    486       9.3676      0.00000
    487       9.3828      0.00000
    488       9.3958      0.00000
    489       9.4012      0.00000
    490       9.4104      0.00000
    491       9.4181      0.00000
    492       9.4429      0.00000
    493       9.4579      0.00000
    494       9.4671      0.00000
    495       9.4841      0.00000
    496       9.5159      0.00000
    497       9.5235      0.00000
    498       9.5397      0.00000
    499       9.5443      0.00000
    500       9.5622      0.00000
    501       9.5738      0.00000
    502       9.5909      0.00000
    503       9.6037      0.00000
    504       9.6088      0.00000
    505       9.6142      0.00000
    506       9.6409      0.00000
    507       9.6487      0.00000
    508       9.6694      0.00000
    509       9.6787      0.00000
    510       9.6880      0.00000
    511       9.7024      0.00000
    512       9.7138      0.00000
    513       9.7272      0.00000
    514       9.7338      0.00000
    515       9.7649      0.00000
    516       9.7723      0.00000
    517       9.7961      0.00000
    518       9.8195      0.00000
    519       9.8247      0.00000
    520       9.8306      0.00000
    521       9.8477      0.00000
    522       9.8829      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2916      2.00000
      2     -36.2529      2.00000
      3     -36.2270      2.00000
      4     -36.1784      2.00000
      5     -36.1379      2.00000
      6     -36.1271      2.00000
      7     -36.1226      2.00000
      8     -36.0258      2.00000
      9     -35.9888      2.00000
     10     -35.9152      2.00000
     11     -35.8473      2.00000
     12     -35.8261      2.00000
     13     -35.8230      2.00000
     14     -35.8048      2.00000
     15     -35.7672      2.00000
     16     -35.7411      2.00000
     17     -35.7058      2.00000
     18     -35.6991      2.00000
     19     -35.6901      2.00000
     20     -35.6864      2.00000
     21     -35.6417      2.00000
     22     -35.5675      2.00000
     23     -35.5614      2.00000
     24     -35.5542      2.00000
     25     -35.5120      2.00000
     26     -35.5036      2.00000
     27     -35.4965      2.00000
     28     -35.4473      2.00000
     29     -35.4425      2.00000
     30     -35.4355      2.00000
     31     -19.2747      2.00000
     32     -18.6576      2.00000
     33     -18.5483      2.00000
     34     -18.4475      2.00000
     35     -18.3764      2.00000
     36     -18.3448      2.00000
     37     -18.3343      2.00000
     38     -18.2509      2.00000
     39     -18.2270      2.00000
     40     -18.1917      2.00000
     41     -18.1305      2.00000
     42     -18.0946      2.00000
     43     -18.0518      2.00000
     44     -18.0313      2.00000
     45     -18.0097      2.00000
     46     -17.9967      2.00000
     47     -17.9775      2.00000
     48     -17.9207      2.00000
     49     -17.8520      2.00000
     50     -17.6239      2.00000
     51     -17.6067      2.00000
     52     -17.5404      2.00000
     53     -17.4707      2.00000
     54     -17.4652      2.00000
     55     -17.4420      2.00000
     56     -17.4289      2.00000
     57     -17.3898      2.00000
     58     -17.3753      2.00000
     59     -17.3406      2.00000
     60     -17.3207      2.00000
     61     -17.3126      2.00000
     62     -17.3068      2.00000
     63     -17.2746      2.00000
     64     -17.2587      2.00000
     65     -17.2428      2.00000
     66     -17.2221      2.00000
     67     -17.2045      2.00000
     68     -17.1965      2.00000
     69     -17.1912      2.00000
     70     -17.1839      2.00000
     71     -17.1646      2.00000
     72     -17.1334      2.00000
     73     -17.1162      2.00000
     74     -17.1024      2.00000
     75     -17.1004      2.00000
     76     -17.0926      2.00000
     77     -17.0791      2.00000
     78     -17.0672      2.00000
     79     -17.0618      2.00000
     80     -17.0532      2.00000
     81     -17.0402      2.00000
     82     -17.0230      2.00000
     83     -17.0126      2.00000
     84     -17.0097      2.00000
     85     -16.9918      2.00000
     86     -16.9844      2.00000
     87     -16.9786      2.00000
     88     -16.9706      2.00000
     89     -16.9577      2.00000
     90     -16.9535      2.00000
     91     -16.9355      2.00000
     92     -16.9271      2.00000
     93     -16.9039      2.00000
     94     -16.8879      2.00000
     95     -16.8809      2.00000
     96     -16.8783      2.00000
     97     -16.8673      2.00000
     98     -16.8581      2.00000
     99     -16.8465      2.00000
    100     -16.8372      2.00000
    101     -16.8282      2.00000
    102     -16.8148      2.00000
    103     -16.8060      2.00000
    104     -16.8009      2.00000
    105     -16.7939      2.00000
    106     -16.7837      2.00000
    107     -16.7773      2.00000
    108     -16.7657      2.00000
    109     -16.7551      2.00000
    110     -16.7537      2.00000
    111     -16.7428      2.00000
    112     -16.7356      2.00000
    113     -16.7136      2.00000
    114     -16.7070      2.00000
    115     -16.7047      2.00000
    116     -16.6999      2.00000
    117     -16.6885      2.00000
    118     -16.6711      2.00000
    119     -16.6613      2.00000
    120     -16.6367      2.00000
    121     -16.6284      2.00000
    122     -16.6222      2.00000
    123     -16.6053      2.00000
    124     -16.5920      2.00000
    125     -16.5859      2.00000
    126     -16.5823      2.00000
    127     -16.5760      2.00000
    128     -16.5606      2.00000
    129     -16.5519      2.00000
    130     -16.5464      2.00000
    131     -16.5333      2.00000
    132     -16.4994      2.00000
    133     -16.4768      2.00000
    134     -16.4544      2.00000
    135     -16.4386      2.00000
    136     -16.4081      2.00000
    137     -16.3975      2.00000
    138     -16.3747      2.00000
    139     -16.3448      2.00000
    140     -15.7296      2.00000
    141     -15.6893      2.00000
    142     -15.6292      2.00000
    143     -15.6273      2.00000
    144     -15.5415      2.00000
    145     -15.5032      2.00000
    146     -15.4956      2.00000
    147     -15.4531      2.00000
    148     -15.4279      2.00000
    149     -15.4039      2.00000
    150     -15.3862      2.00000
    151     -15.3745      2.00000
    152     -15.3634      2.00000
    153     -15.3484      2.00000
    154     -15.3309      2.00000
    155     -15.3180      2.00000
    156     -15.2940      2.00000
    157     -15.2823      2.00000
    158     -15.2501      2.00000
    159     -15.2413      2.00000
    160     -15.2159      2.00000
    161     -15.2023      2.00000
    162     -15.1925      2.00000
    163     -15.1839      2.00000
    164     -15.1831      2.00000
    165     -15.1731      2.00000
    166     -15.1567      2.00000
    167     -15.1494      2.00000
    168     -15.1376      2.00000
    169     -15.1130      2.00000
    170     -15.1005      2.00000
    171     -15.0894      2.00000
    172     -15.0709      2.00000
    173     -15.0544      2.00000
    174     -15.0465      2.00000
    175     -15.0338      2.00000
    176     -15.0091      2.00000
    177     -15.0000      2.00000
    178     -14.9890      2.00000
    179     -14.9759      2.00000
    180     -14.9569      2.00000
    181     -14.9381      2.00000
    182     -14.9243      2.00000
    183     -14.9121      2.00000
    184     -14.8994      2.00000
    185     -14.8940      2.00000
    186     -14.8675      2.00000
    187     -14.8566      2.00000
    188     -14.8425      2.00000
    189     -14.8336      2.00000
    190     -14.7922      2.00000
    191     -14.7715      2.00000
    192     -14.7643      2.00000
    193     -14.7408      2.00000
    194     -14.7135      2.00000
    195     -14.6995      2.00000
    196     -14.5825      2.00000
    197     -14.5245      2.00000
    198     -14.4611      2.00000
    199      -7.1072      2.00000
    200      -5.3960      2.00000
    201      -5.2909      2.00000
    202      -5.2584      2.00000
    203      -5.1095      2.00000
    204      -5.0602      2.00000
    205      -5.0122      2.00000
    206      -4.9688      2.00000
    207      -4.9494      2.00000
    208      -4.9358      2.00000
    209      -4.8870      2.00000
    210      -4.8023      2.00000
    211      -4.7939      2.00000
    212      -4.7494      2.00000
    213      -4.6997      2.00000
    214      -4.6778      2.00000
    215      -4.6643      2.00000
    216      -4.6089      2.00000
    217      -4.5392      2.00000
    218      -3.6926      2.00000
    219      -3.4943      2.00000
    220      -3.3807      2.00000
    221      -3.2678      2.00000
    222      -3.2391      2.00000
    223      -3.1378      2.00000
    224      -3.1239      2.00000
    225      -3.0955      2.00000
    226      -3.0628      2.00000
    227      -3.0481      2.00000
    228      -3.0119      2.00000
    229      -2.9907      2.00000
    230      -2.9712      2.00000
    231      -2.9675      2.00000
    232      -2.9606      2.00000
    233      -2.9109      2.00000
    234      -2.8926      2.00000
    235      -2.8770      2.00000
    236      -2.8031      2.00000
    237      -2.7953      2.00000
    238      -2.7841      2.00000
    239      -2.7481      2.00000
    240      -2.7449      2.00000
    241      -2.7278      2.00000
    242      -2.7183      2.00000
    243      -2.7137      2.00000
    244      -2.7014      2.00000
    245      -2.6932      2.00000
    246      -2.6808      2.00000
    247      -2.6604      2.00000
    248      -2.6457      2.00000
    249      -2.6202      2.00000
    250      -2.6078      2.00000
    251      -2.5926      2.00000
    252      -2.5593      2.00000
    253      -2.5501      2.00000
    254      -2.5425      2.00000
    255      -2.5165      2.00000
    256      -2.4968      2.00000
    257      -2.4792      2.00000
    258      -2.4568      2.00000
    259      -2.4432      2.00000
    260      -2.3961      2.00000
    261      -2.3903      2.00000
    262      -2.3768      2.00000
    263      -2.3396      2.00000
    264      -2.3321      2.00000
    265      -2.2946      2.00000
    266      -2.2709      2.00000
    267      -2.2269      2.00000
    268      -2.2168      2.00000
    269      -2.1902      2.00000
    270      -2.1810      2.00000
    271      -2.1546      2.00000
    272      -2.1341      2.00000
    273      -2.1179      2.00000
    274      -2.0923      2.00000
    275      -2.0542      2.00000
    276      -1.9731      2.00000
    277      -1.7670      2.00000
    278      -1.6542      2.00000
    279      -1.1981      2.00000
    280      -1.1498      2.00000
    281      -1.0816      2.00000
    282      -1.0618      2.00000
    283      -0.9902      2.00000
    284      -0.9504      2.00000
    285      -0.9357      2.00000
    286      -0.8922      2.00000
    287      -0.8507      2.00000
    288      -0.8206      2.00000
    289      -0.7963      2.00000
    290      -0.7768      2.00000
    291      -0.7449      2.00000
    292      -0.7303      2.00000
    293      -0.7197      2.00000
    294      -0.7082      2.00000
    295      -0.6830      2.00000
    296      -0.6627      2.00000
    297      -0.6477      2.00000
    298      -0.6402      2.00000
    299      -0.6263      2.00000
    300      -0.6142      2.00000
    301      -0.5856      2.00000
    302      -0.5615      2.00000
    303      -0.5369      2.00000
    304      -0.5354      2.00000
    305      -0.5330      2.00000
    306      -0.4867      2.00000
    307      -0.4748      2.00000
    308      -0.4603      2.00000
    309      -0.4450      2.00000
    310      -0.4290      2.00000
    311      -0.3951      2.00000
    312      -0.3893      2.00000
    313      -0.3684      2.00000
    314      -0.3547      2.00000
    315      -0.3397      2.00000
    316      -0.3198      2.00000
    317      -0.3118      2.00000
    318      -0.2976      2.00000
    319      -0.2875      2.00000
    320      -0.2679      2.00000
    321      -0.2632      2.00000
    322      -0.2329      2.00000
    323      -0.2323      2.00000
    324      -0.2228      2.00000
    325      -0.2078      2.00000
    326      -0.2014      2.00000
    327      -0.1712      2.00000
    328      -0.1553      2.00000
    329      -0.1405      2.00000
    330      -0.1299      2.00000
    331      -0.1133      2.00000
    332      -0.0980      2.00000
    333      -0.0691      2.00000
    334      -0.0578      2.00000
    335      -0.0273      2.00000
    336      -0.0104      2.00000
    337      -0.0024      2.00000
    338       0.0127      2.00000
    339       0.0353      2.00000
    340       0.0515      2.00000
    341       0.0642      2.00000
    342       0.0764      2.00000
    343       0.0924      2.00000
    344       0.1363      2.00000
    345       0.1667      2.00000
    346       0.1714      2.00000
    347       0.1911      2.00000
    348       0.2143      2.00000
    349       0.2281      2.00000
    350       0.2522      2.00000
    351       0.2544      2.00000
    352       0.2830      2.00000
    353       0.3061      2.00000
    354       0.3320      2.00000
    355       0.3405      2.00000
    356       0.3833      2.00000
    357       0.4063      2.00000
    358       0.4250      2.00000
    359       0.4508      2.00000
    360       0.4787      2.00000
    361       0.4870      2.00000
    362       0.5179      2.00000
    363       0.5508      2.00000
    364       0.5665      2.00000
    365       0.6411      2.00000
    366       0.6776      2.00000
    367       0.6949      2.00000
    368       0.7211      2.00000
    369       0.7337      2.00000
    370       0.7953      2.00000
    371       0.8816      2.00000
    372       0.9177      2.00000
    373       0.9506      2.00000
    374       0.9777      2.00000
    375       1.0153      2.00000
    376       1.0432      2.00000
    377       1.0637      2.00000
    378       1.0867      2.00000
    379       1.0915      2.00000
    380       1.1085      2.00000
    381       1.1142      2.00000
    382       1.1493      2.00000
    383       1.1670      2.00000
    384       1.1980      2.00000
    385       1.2035      2.00000
    386       1.2084      2.00000
    387       1.2336      2.00000
    388       1.2421      2.00000
    389       1.2560      2.00000
    390       1.2652      2.00000
    391       1.2775      2.00000
    392       1.2952      2.00000
    393       1.3137      2.00000
    394       1.3305      2.00000
    395       1.3474      2.00000
    396       1.3529      2.00000
    397       1.3703      2.00000
    398       1.3838      2.00000
    399       1.4051      2.00000
    400       1.4184      2.00000
    401       1.4379      2.00000
    402       1.4435      2.00000
    403       1.4455      2.00000
    404       1.4628      2.00000
    405       1.4770      2.00000
    406       1.4945      2.00000
    407       1.4963      2.00000
    408       1.5022      2.00000
    409       1.5149      2.00000
    410       1.5235      2.00000
    411       1.5564      2.00000
    412       1.5753      2.00000
    413       1.5916      2.00000
    414       1.6070      2.00000
    415       1.6150      2.00000
    416       1.6224      2.00000
    417       1.6383      2.00000
    418       1.6698      2.00000
    419       1.6872      2.00000
    420       1.7110      2.00000
    421       1.7238      2.00000
    422       1.7362      2.00000
    423       1.7550      2.00000
    424       1.7815      2.00000
    425       1.7980      2.00000
    426       1.8099      2.00000
    427       1.8325      2.00000
    428       1.8797      2.00000
    429       1.9296      2.00000
    430       1.9597      2.00000
    431       1.9939      2.00000
    432       2.0396      2.00000
    433       7.1813      0.00000
    434       7.8632      0.00000
    435       7.9873      0.00000
    436       8.0826      0.00000
    437       8.1095      0.00000
    438       8.1605      0.00000
    439       8.2696      0.00000
    440       8.2897      0.00000
    441       8.3869      0.00000
    442       8.4558      0.00000
    443       8.4695      0.00000
    444       8.4867      0.00000
    445       8.5258      0.00000
    446       8.5753      0.00000
    447       8.6165      0.00000
    448       8.6230      0.00000
    449       8.6590      0.00000
    450       8.6864      0.00000
    451       8.7304      0.00000
    452       8.7502      0.00000
    453       8.7656      0.00000
    454       8.7859      0.00000
    455       8.8151      0.00000
    456       8.8350      0.00000
    457       8.8700      0.00000
    458       8.8860      0.00000
    459       8.9112      0.00000
    460       8.9262      0.00000
    461       8.9379      0.00000
    462       8.9564      0.00000
    463       8.9893      0.00000
    464       9.0091      0.00000
    465       9.0250      0.00000
    466       9.0313      0.00000
    467       9.0600      0.00000
    468       9.0959      0.00000
    469       9.1061      0.00000
    470       9.1354      0.00000
    471       9.1446      0.00000
    472       9.1554      0.00000
    473       9.1663      0.00000
    474       9.1899      0.00000
    475       9.1928      0.00000
    476       9.2114      0.00000
    477       9.2221      0.00000
    478       9.2357      0.00000
    479       9.2655      0.00000
    480       9.2781      0.00000
    481       9.2950      0.00000
    482       9.3047      0.00000
    483       9.3225      0.00000
    484       9.3452      0.00000
    485       9.3534      0.00000
    486       9.3548      0.00000
    487       9.3704      0.00000
    488       9.3813      0.00000
    489       9.4061      0.00000
    490       9.4206      0.00000
    491       9.4300      0.00000
    492       9.4440      0.00000
    493       9.4591      0.00000
    494       9.4816      0.00000
    495       9.5019      0.00000
    496       9.5195      0.00000
    497       9.5255      0.00000
    498       9.5359      0.00000
    499       9.5441      0.00000
    500       9.5563      0.00000
    501       9.5748      0.00000
    502       9.5855      0.00000
    503       9.5980      0.00000
    504       9.6060      0.00000
    505       9.6202      0.00000
    506       9.6326      0.00000
    507       9.6501      0.00000
    508       9.6667      0.00000
    509       9.6703      0.00000
    510       9.6870      0.00000
    511       9.6918      0.00000
    512       9.7178      0.00000
    513       9.7337      0.00000
    514       9.7393      0.00000
    515       9.7437      0.00000
    516       9.7710      0.00000
    517       9.8158      0.00000
    518       9.8162      0.00000
    519       9.8314      0.00000
    520       9.8391      0.00000
    521       9.8618      0.00000
    522       9.8685      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2916      2.00000
      2     -36.2529      2.00000
      3     -36.2270      2.00000
      4     -36.1784      2.00000
      5     -36.1379      2.00000
      6     -36.1271      2.00000
      7     -36.1226      2.00000
      8     -36.0258      2.00000
      9     -35.9888      2.00000
     10     -35.9152      2.00000
     11     -35.8473      2.00000
     12     -35.8261      2.00000
     13     -35.8230      2.00000
     14     -35.8048      2.00000
     15     -35.7672      2.00000
     16     -35.7411      2.00000
     17     -35.7058      2.00000
     18     -35.6991      2.00000
     19     -35.6901      2.00000
     20     -35.6864      2.00000
     21     -35.6417      2.00000
     22     -35.5675      2.00000
     23     -35.5614      2.00000
     24     -35.5542      2.00000
     25     -35.5120      2.00000
     26     -35.5036      2.00000
     27     -35.4965      2.00000
     28     -35.4473      2.00000
     29     -35.4425      2.00000
     30     -35.4355      2.00000
     31     -19.2731      2.00000
     32     -18.6504      2.00000
     33     -18.5550      2.00000
     34     -18.4502      2.00000
     35     -18.3959      2.00000
     36     -18.3406      2.00000
     37     -18.3038      2.00000
     38     -18.2708      2.00000
     39     -18.2157      2.00000
     40     -18.2030      2.00000
     41     -18.1348      2.00000
     42     -18.0933      2.00000
     43     -18.0392      2.00000
     44     -18.0332      2.00000
     45     -18.0149      2.00000
     46     -18.0057      2.00000
     47     -17.9798      2.00000
     48     -17.9160      2.00000
     49     -17.8523      2.00000
     50     -17.6409      2.00000
     51     -17.5901      2.00000
     52     -17.4960      2.00000
     53     -17.4716      2.00000
     54     -17.4651      2.00000
     55     -17.4540      2.00000
     56     -17.4395      2.00000
     57     -17.3875      2.00000
     58     -17.3729      2.00000
     59     -17.3454      2.00000
     60     -17.3310      2.00000
     61     -17.3209      2.00000
     62     -17.2982      2.00000
     63     -17.2840      2.00000
     64     -17.2501      2.00000
     65     -17.2341      2.00000
     66     -17.2202      2.00000
     67     -17.2106      2.00000
     68     -17.1914      2.00000
     69     -17.1888      2.00000
     70     -17.1687      2.00000
     71     -17.1652      2.00000
     72     -17.1561      2.00000
     73     -17.1351      2.00000
     74     -17.1240      2.00000
     75     -17.0996      2.00000
     76     -17.0884      2.00000
     77     -17.0739      2.00000
     78     -17.0642      2.00000
     79     -17.0600      2.00000
     80     -17.0399      2.00000
     81     -17.0335      2.00000
     82     -17.0215      2.00000
     83     -17.0196      2.00000
     84     -16.9964      2.00000
     85     -16.9863      2.00000
     86     -16.9794      2.00000
     87     -16.9764      2.00000
     88     -16.9673      2.00000
     89     -16.9526      2.00000
     90     -16.9461      2.00000
     91     -16.9388      2.00000
     92     -16.9221      2.00000
     93     -16.9185      2.00000
     94     -16.9136      2.00000
     95     -16.8840      2.00000
     96     -16.8788      2.00000
     97     -16.8676      2.00000
     98     -16.8575      2.00000
     99     -16.8463      2.00000
    100     -16.8375      2.00000
    101     -16.8333      2.00000
    102     -16.8190      2.00000
    103     -16.8076      2.00000
    104     -16.7981      2.00000
    105     -16.7851      2.00000
    106     -16.7814      2.00000
    107     -16.7726      2.00000
    108     -16.7688      2.00000
    109     -16.7531      2.00000
    110     -16.7491      2.00000
    111     -16.7395      2.00000
    112     -16.7336      2.00000
    113     -16.7173      2.00000
    114     -16.7081      2.00000
    115     -16.7051      2.00000
    116     -16.6971      2.00000
    117     -16.6830      2.00000
    118     -16.6727      2.00000
    119     -16.6653      2.00000
    120     -16.6409      2.00000
    121     -16.6276      2.00000
    122     -16.6234      2.00000
    123     -16.6053      2.00000
    124     -16.5955      2.00000
    125     -16.5896      2.00000
    126     -16.5821      2.00000
    127     -16.5750      2.00000
    128     -16.5612      2.00000
    129     -16.5499      2.00000
    130     -16.5477      2.00000
    131     -16.5342      2.00000
    132     -16.4991      2.00000
    133     -16.4762      2.00000
    134     -16.4510      2.00000
    135     -16.4375      2.00000
    136     -16.4083      2.00000
    137     -16.3994      2.00000
    138     -16.3728      2.00000
    139     -16.3460      2.00000
    140     -15.7466      2.00000
    141     -15.6796      2.00000
    142     -15.6435      2.00000
    143     -15.5961      2.00000
    144     -15.5440      2.00000
    145     -15.4942      2.00000
    146     -15.4876      2.00000
    147     -15.4545      2.00000
    148     -15.4490      2.00000
    149     -15.4070      2.00000
    150     -15.3931      2.00000
    151     -15.3792      2.00000
    152     -15.3428      2.00000
    153     -15.3391      2.00000
    154     -15.3234      2.00000
    155     -15.3171      2.00000
    156     -15.3082      2.00000
    157     -15.2821      2.00000
    158     -15.2483      2.00000
    159     -15.2364      2.00000
    160     -15.2161      2.00000
    161     -15.2114      2.00000
    162     -15.1980      2.00000
    163     -15.1894      2.00000
    164     -15.1747      2.00000
    165     -15.1731      2.00000
    166     -15.1628      2.00000
    167     -15.1500      2.00000
    168     -15.1333      2.00000
    169     -15.1076      2.00000
    170     -15.0949      2.00000
    171     -15.0867      2.00000
    172     -15.0789      2.00000
    173     -15.0507      2.00000
    174     -15.0479      2.00000
    175     -15.0407      2.00000
    176     -15.0092      2.00000
    177     -15.0022      2.00000
    178     -14.9896      2.00000
    179     -14.9766      2.00000
    180     -14.9565      2.00000
    181     -14.9377      2.00000
    182     -14.9235      2.00000
    183     -14.9119      2.00000
    184     -14.8951      2.00000
    185     -14.8893      2.00000
    186     -14.8713      2.00000
    187     -14.8565      2.00000
    188     -14.8432      2.00000
    189     -14.8298      2.00000
    190     -14.7967      2.00000
    191     -14.7729      2.00000
    192     -14.7620      2.00000
    193     -14.7428      2.00000
    194     -14.7141      2.00000
    195     -14.7044      2.00000
    196     -14.5825      2.00000
    197     -14.5243      2.00000
    198     -14.4614      2.00000
    199      -7.1071      2.00000
    200      -5.4063      2.00000
    201      -5.3147      2.00000
    202      -5.2125      2.00000
    203      -5.1074      2.00000
    204      -5.0641      2.00000
    205      -4.9981      2.00000
    206      -4.9786      2.00000
    207      -4.9610      2.00000
    208      -4.9318      2.00000
    209      -4.8853      2.00000
    210      -4.8018      2.00000
    211      -4.7899      2.00000
    212      -4.7558      2.00000
    213      -4.7051      2.00000
    214      -4.6791      2.00000
    215      -4.6609      2.00000
    216      -4.6044      2.00000
    217      -4.5393      2.00000
    218      -3.6721      2.00000
    219      -3.4962      2.00000
    220      -3.3755      2.00000
    221      -3.2540      2.00000
    222      -3.2303      2.00000
    223      -3.1339      2.00000
    224      -3.1192      2.00000
    225      -3.0839      2.00000
    226      -3.0660      2.00000
    227      -3.0423      2.00000
    228      -3.0109      2.00000
    229      -2.9856      2.00000
    230      -2.9689      2.00000
    231      -2.9635      2.00000
    232      -2.9442      2.00000
    233      -2.9284      2.00000
    234      -2.8936      2.00000
    235      -2.8697      2.00000
    236      -2.8457      2.00000
    237      -2.8006      2.00000
    238      -2.7862      2.00000
    239      -2.7639      2.00000
    240      -2.7442      2.00000
    241      -2.7348      2.00000
    242      -2.7338      2.00000
    243      -2.7191      2.00000
    244      -2.7129      2.00000
    245      -2.6845      2.00000
    246      -2.6677      2.00000
    247      -2.6563      2.00000
    248      -2.6299      2.00000
    249      -2.6263      2.00000
    250      -2.6021      2.00000
    251      -2.5916      2.00000
    252      -2.5630      2.00000
    253      -2.5537      2.00000
    254      -2.5494      2.00000
    255      -2.5156      2.00000
    256      -2.4991      2.00000
    257      -2.4776      2.00000
    258      -2.4430      2.00000
    259      -2.4254      2.00000
    260      -2.4065      2.00000
    261      -2.3940      2.00000
    262      -2.3835      2.00000
    263      -2.3471      2.00000
    264      -2.3323      2.00000
    265      -2.2927      2.00000
    266      -2.2715      2.00000
    267      -2.2559      2.00000
    268      -2.2265      2.00000
    269      -2.2076      2.00000
    270      -2.1776      2.00000
    271      -2.1689      2.00000
    272      -2.1440      2.00000
    273      -2.1182      2.00000
    274      -2.0880      2.00000
    275      -2.0409      2.00000
    276      -1.9758      2.00000
    277      -1.7922      2.00000
    278      -1.6557      2.00000
    279      -1.2146      2.00000
    280      -1.1298      2.00000
    281      -1.0492      2.00000
    282      -1.0487      2.00000
    283      -0.9972      2.00000
    284      -0.9650      2.00000
    285      -0.9450      2.00000
    286      -0.8703      2.00000
    287      -0.8491      2.00000
    288      -0.8078      2.00000
    289      -0.7949      2.00000
    290      -0.7783      2.00000
    291      -0.7612      2.00000
    292      -0.7340      2.00000
    293      -0.7147      2.00000
    294      -0.7033      2.00000
    295      -0.6977      2.00000
    296      -0.6777      2.00000
    297      -0.6630      2.00000
    298      -0.6293      2.00000
    299      -0.6225      2.00000
    300      -0.6182      2.00000
    301      -0.6057      2.00000
    302      -0.5609      2.00000
    303      -0.5469      2.00000
    304      -0.5342      2.00000
    305      -0.5189      2.00000
    306      -0.4912      2.00000
    307      -0.4610      2.00000
    308      -0.4473      2.00000
    309      -0.4363      2.00000
    310      -0.4252      2.00000
    311      -0.3856      2.00000
    312      -0.3746      2.00000
    313      -0.3640      2.00000
    314      -0.3469      2.00000
    315      -0.3413      2.00000
    316      -0.3132      2.00000
    317      -0.3067      2.00000
    318      -0.2998      2.00000
    319      -0.2866      2.00000
    320      -0.2783      2.00000
    321      -0.2668      2.00000
    322      -0.2346      2.00000
    323      -0.2260      2.00000
    324      -0.2128      2.00000
    325      -0.2066      2.00000
    326      -0.1943      2.00000
    327      -0.1781      2.00000
    328      -0.1582      2.00000
    329      -0.1383      2.00000
    330      -0.1296      2.00000
    331      -0.1156      2.00000
    332      -0.1113      2.00000
    333      -0.0866      2.00000
    334      -0.0625      2.00000
    335      -0.0384      2.00000
    336      -0.0057      2.00000
    337       0.0036      2.00000
    338       0.0175      2.00000
    339       0.0495      2.00000
    340       0.0571      2.00000
    341       0.0684      2.00000
    342       0.0878      2.00000
    343       0.1005      2.00000
    344       0.1290      2.00000
    345       0.1541      2.00000
    346       0.1811      2.00000
    347       0.2070      2.00000
    348       0.2160      2.00000
    349       0.2188      2.00000
    350       0.2461      2.00000
    351       0.2578      2.00000
    352       0.2826      2.00000
    353       0.3036      2.00000
    354       0.3366      2.00000
    355       0.3450      2.00000
    356       0.3824      2.00000
    357       0.4099      2.00000
    358       0.4163      2.00000
    359       0.4476      2.00000
    360       0.4765      2.00000
    361       0.4951      2.00000
    362       0.5260      2.00000
    363       0.5472      2.00000
    364       0.5621      2.00000
    365       0.6428      2.00000
    366       0.6750      2.00000
    367       0.6974      2.00000
    368       0.7122      2.00000
    369       0.7212      2.00000
    370       0.8651      2.00000
    371       0.8806      2.00000
    372       0.9117      2.00000
    373       0.9498      2.00000
    374       0.9910      2.00000
    375       1.0136      2.00000
    376       1.0204      2.00000
    377       1.0619      2.00000
    378       1.0711      2.00000
    379       1.0776      2.00000
    380       1.1169      2.00000
    381       1.1244      2.00000
    382       1.1377      2.00000
    383       1.1693      2.00000
    384       1.1836      2.00000
    385       1.2098      2.00000
    386       1.2173      2.00000
    387       1.2280      2.00000
    388       1.2407      2.00000
    389       1.2526      2.00000
    390       1.2675      2.00000
    391       1.2792      2.00000
    392       1.2928      2.00000
    393       1.3102      2.00000
    394       1.3304      2.00000
    395       1.3495      2.00000
    396       1.3643      2.00000
    397       1.3706      2.00000
    398       1.3924      2.00000
    399       1.4058      2.00000
    400       1.4082      2.00000
    401       1.4160      2.00000
    402       1.4334      2.00000
    403       1.4385      2.00000
    404       1.4574      2.00000
    405       1.4770      2.00000
    406       1.4832      2.00000
    407       1.4966      2.00000
    408       1.5095      2.00000
    409       1.5249      2.00000
    410       1.5480      2.00000
    411       1.5550      2.00000
    412       1.5694      2.00000
    413       1.5985      2.00000
    414       1.6032      2.00000
    415       1.6146      2.00000
    416       1.6172      2.00000
    417       1.6538      2.00000
    418       1.6557      2.00000
    419       1.6901      2.00000
    420       1.7095      2.00000
    421       1.7181      2.00000
    422       1.7332      2.00000
    423       1.7613      2.00000
    424       1.7780      2.00000
    425       1.7979      2.00000
    426       1.8088      2.00000
    427       1.8348      2.00000
    428       1.8796      2.00000
    429       1.9307      2.00000
    430       1.9624      2.00000
    431       1.9924      2.00000
    432       2.0391      2.00000
    433       7.1270      0.00000
    434       7.9236      0.00000
    435       7.9651      0.00000
    436       8.0635      0.00000
    437       8.1015      0.00000
    438       8.1502      0.00000
    439       8.2825      0.00000
    440       8.3181      0.00000
    441       8.3935      0.00000
    442       8.4698      0.00000
    443       8.4923      0.00000
    444       8.5109      0.00000
    445       8.5496      0.00000
    446       8.5702      0.00000
    447       8.5906      0.00000
    448       8.6163      0.00000
    449       8.6469      0.00000
    450       8.6693      0.00000
    451       8.6791      0.00000
    452       8.7300      0.00000
    453       8.7468      0.00000
    454       8.7988      0.00000
    455       8.8238      0.00000
    456       8.8341      0.00000
    457       8.8611      0.00000
    458       8.8776      0.00000
    459       8.9016      0.00000
    460       8.9339      0.00000
    461       8.9577      0.00000
    462       8.9776      0.00000
    463       9.0033      0.00000
    464       9.0054      0.00000
    465       9.0195      0.00000
    466       9.0455      0.00000
    467       9.0599      0.00000
    468       9.0987      0.00000
    469       9.1049      0.00000
    470       9.1175      0.00000
    471       9.1409      0.00000
    472       9.1612      0.00000
    473       9.1760      0.00000
    474       9.1980      0.00000
    475       9.2108      0.00000
    476       9.2233      0.00000
    477       9.2251      0.00000
    478       9.2413      0.00000
    479       9.2509      0.00000
    480       9.2679      0.00000
    481       9.2832      0.00000
    482       9.2941      0.00000
    483       9.3277      0.00000
    484       9.3323      0.00000
    485       9.3502      0.00000
    486       9.3621      0.00000
    487       9.3667      0.00000
    488       9.3850      0.00000
    489       9.3979      0.00000
    490       9.4211      0.00000
    491       9.4228      0.00000
    492       9.4350      0.00000
    493       9.4703      0.00000
    494       9.4755      0.00000
    495       9.4965      0.00000
    496       9.5106      0.00000
    497       9.5272      0.00000
    498       9.5445      0.00000
    499       9.5551      0.00000
    500       9.5612      0.00000
    501       9.5789      0.00000
    502       9.5805      0.00000
    503       9.6004      0.00000
    504       9.6144      0.00000
    505       9.6213      0.00000
    506       9.6352      0.00000
    507       9.6554      0.00000
    508       9.6680      0.00000
    509       9.6886      0.00000
    510       9.7021      0.00000
    511       9.7087      0.00000
    512       9.7177      0.00000
    513       9.7256      0.00000
    514       9.7542      0.00000
    515       9.7630      0.00000
    516       9.7805      0.00000
    517       9.7967      0.00000
    518       9.8196      0.00000
    519       9.8343      0.00000
    520       9.8446      0.00000
    521       9.8571      0.00000
    522       9.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16925.60747-16789.57459-15842.03363    42.82632   -13.67653   -48.58303
  Hartree  5571.66208  5630.58841  6097.83525    18.61757     2.95257   -21.46306
  E(xc)   -4053.70865 -4053.13711 -4048.84111     0.18409    -0.21977    -0.10792
  Local   -1923.21816 -2096.79946 -3458.90063   -51.68477    -0.48678    63.58894
  n-local -2183.56871 -2182.77428 -2199.76882     1.39308     0.90279    -0.45854
  augment  1164.25188  1162.80007  1165.56704    -0.82734     0.59617     0.49708
  Kinetic 15137.56130 15113.34451 15072.45301   -15.02599     9.20536     6.14925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.72425   -51.64898   -49.78541    -4.51704    -0.72619    -0.37729
  in kB     -47.64613   -50.50615   -48.68381    -4.41710    -0.71012    -0.36894
  external pressure =      -48.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.380E+01 0.974E+02   -.113E+03 0.576E+01 -.124E+03   0.178E+02 -.956E+01 0.266E+02   -.470E-05 -.558E-05 -.235E-03
   0.100E+03 -.120E+01 0.106E+03   -.121E+03 0.863E+01 -.133E+03   0.204E+02 -.744E+01 0.264E+02   -.377E-04 -.579E-04 0.638E-03
   0.105E+03 0.322E+01 0.895E+02   -.123E+03 0.679E+01 -.115E+03   0.177E+02 -.100E+02 0.255E+02   0.125E-03 -.178E-05 -.324E-03
   -.894E+02 0.212E+01 -.964E+02   0.106E+03 -.135E+02 0.123E+03   -.163E+02 0.114E+02 -.265E+02   -.878E-04 -.321E-04 0.361E-03
   -.107E+03 -.238E+01 -.104E+03   0.126E+03 -.677E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   -.465E-03 -.206E-03 -.336E-03
   -.888E+02 -.193E+01 -.104E+03   0.105E+03 -.862E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.106E-03 -.691E-04 -.115E-03
   -.500E+02 0.790E+02 0.973E+02   0.509E+02 -.989E+02 -.124E+03   -.861E+00 0.199E+02 0.266E+02   0.183E-04 0.120E-04 -.228E-03
   -.587E+02 0.815E+02 0.106E+03   0.629E+02 -.102E+03 -.132E+03   -.421E+01 0.209E+02 0.268E+02   -.481E-04 0.601E-04 0.650E-03
   -.575E+02 0.896E+02 0.856E+02   0.579E+02 -.110E+03 -.111E+03   -.458E+00 0.204E+02 0.250E+02   0.215E-03 0.974E-04 -.337E-03
   0.432E+02 -.732E+02 -.917E+02   -.417E+02 0.928E+02 0.118E+03   -.156E+01 -.195E+02 -.264E+02   0.161E-03 -.399E-04 0.413E-03
   0.659E+02 -.850E+02 -.103E+03   -.683E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.274E+02   0.277E-03 -.289E-03 -.425E-03
   0.452E+02 -.755E+02 -.104E+03   -.445E+02 0.952E+02 0.131E+03   -.652E+00 -.197E+02 -.274E+02   0.990E-04 -.781E-04 -.875E-04
   -.420E+02 -.821E+02 0.979E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.111E-04 0.202E-04 -.240E-03
   -.411E+02 -.844E+02 0.102E+03   0.585E+02 0.944E+02 -.130E+03   -.174E+02 -.100E+02 0.274E+02   0.938E-04 0.512E-03 0.613E-03
   -.456E+02 -.895E+02 0.978E+02   0.628E+02 0.992E+02 -.124E+03   -.172E+02 -.970E+01 0.259E+02   -.185E-03 0.780E-04 -.305E-03
   0.388E+02 0.726E+02 -.106E+03   -.557E+02 -.801E+02 0.134E+03   0.169E+02 0.753E+01 -.276E+02   0.101E-04 0.242E-03 0.304E-03
   0.499E+02 0.805E+02 -.968E+02   -.673E+02 -.897E+02 0.124E+03   0.174E+02 0.923E+01 -.276E+02   0.373E-04 0.659E-03 -.547E-03
   0.413E+02 0.769E+02 -.105E+03   -.586E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   0.119E-04 0.676E-04 -.177E-03
   -.914E+02 -.542E+01 0.994E+02   0.109E+03 -.360E+01 -.127E+03   -.174E+02 0.901E+01 0.272E+02   0.794E-04 0.496E-05 -.187E-03
   -.957E+02 -.390E+01 0.104E+03   0.112E+03 -.623E+01 -.133E+03   -.161E+02 0.101E+02 0.287E+02   -.290E-03 -.255E-03 0.721E-04
   -.928E+02 -.205E+01 0.989E+02   0.110E+03 -.756E+01 -.125E+03   -.171E+02 0.960E+01 0.263E+02   -.122E-03 -.142E-03 0.498E-04
   0.850E+02 -.472E+00 -.104E+03   -.101E+03 0.111E+02 0.132E+03   0.161E+02 -.106E+02 -.273E+02   0.105E-04 -.333E-04 -.363E-03
   0.874E+02 -.741E+01 -.868E+02   -.102E+03 0.187E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.221E-03 -.157E-04 0.395E-03
   0.849E+02 0.429E+01 -.106E+03   -.101E+03 0.594E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   0.151E-03 0.984E-04 -.934E-04
   0.528E+02 -.789E+02 0.991E+02   -.532E+02 0.990E+02 -.126E+03   0.470E+00 -.201E+02 0.272E+02   -.325E-04 0.250E-04 -.235E-03
   0.586E+02 -.761E+02 0.104E+03   -.579E+02 0.955E+02 -.132E+03   -.764E+00 -.193E+02 0.283E+02   0.248E-03 -.435E-04 0.108E-03
   0.504E+02 -.792E+02 0.992E+02   -.505E+02 0.988E+02 -.126E+03   0.654E-01 -.196E+02 0.266E+02   0.145E-03 -.101E-03 0.722E-04
   -.438E+02 0.750E+02 -.104E+03   0.424E+02 -.943E+02 0.131E+03   0.139E+01 0.193E+02 -.272E+02   0.285E-04 0.379E-04 -.370E-03
   -.431E+02 0.807E+02 -.818E+02   0.399E+02 -.997E+02 0.108E+03   0.319E+01 0.191E+02 -.260E+02   0.319E-03 -.555E-04 0.454E-03
   -.468E+02 0.753E+02 -.105E+03   0.459E+02 -.950E+02 0.133E+03   0.925E+00 0.198E+02 -.282E+02   -.292E-04 0.153E-03 -.159E-03
   0.411E+02 0.844E+02 0.995E+02   -.578E+02 -.963E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   0.334E-04 0.338E-04 -.240E-03
   0.485E+02 0.769E+02 0.104E+03   -.653E+02 -.881E+02 -.129E+03   0.168E+02 0.110E+02 0.260E+02   0.158E-03 0.170E-02 0.470E-04
   0.453E+02 0.818E+02 0.955E+02   -.624E+02 -.919E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.351E-04 0.251E-03 0.174E-05
   -.440E+02 -.754E+02 -.103E+03   0.617E+02 0.845E+02 0.130E+03   -.176E+02 -.902E+01 -.270E+02   -.226E-04 -.136E-04 -.358E-03
   -.504E+02 -.663E+02 -.942E+02   0.678E+02 0.747E+02 0.120E+03   -.174E+02 -.845E+01 -.254E+02   -.245E-04 0.574E-03 0.563E-03
   -.422E+02 -.802E+02 -.103E+03   0.598E+02 0.899E+02 0.131E+03   -.177E+02 -.975E+01 -.280E+02   -.126E-03 -.324E-03 0.257E-04
   -.654E+02 -.238E+02 -.442E+01   0.912E+02 0.429E+02 0.475E+01   -.257E+02 -.191E+02 -.316E+00   0.704E-04 0.742E-04 -.359E-03
   -.736E+02 -.243E+02 0.516E+00   0.995E+02 0.439E+02 0.481E+00   -.259E+02 -.196E+02 -.978E+00   0.102E-03 0.685E-04 0.545E-03
   -.649E+02 -.244E+02 -.378E+01   0.909E+02 0.433E+02 0.432E+01   -.260E+02 -.189E+02 -.536E+00   0.424E-03 0.320E-03 -.326E-03
   0.633E+02 0.249E+02 0.166E+01   -.891E+02 -.438E+02 -.194E+01   0.259E+02 0.189E+02 0.278E+00   0.177E-03 0.121E-03 0.164E-04
   0.734E+02 0.239E+02 0.682E+01   -.978E+02 -.448E+02 -.750E+01   0.244E+02 0.209E+02 0.682E+00   -.249E-03 -.277E-04 -.595E-04
   0.636E+02 0.235E+02 -.119E+01   -.893E+02 -.427E+02 0.124E+01   0.257E+02 0.192E+02 -.438E-01   0.365E-04 0.114E-04 0.584E-04
   0.523E+02 -.413E+02 -.433E+01   -.818E+02 0.540E+02 0.443E+01   0.295E+02 -.128E+02 -.957E-01   -.713E-04 0.310E-04 -.348E-03
   0.545E+02 -.324E+02 0.109E+01   -.841E+02 0.456E+02 -.123E+01   0.296E+02 -.132E+02 0.154E+00   -.291E-04 0.187E-04 0.587E-03
   0.514E+02 -.465E+02 -.154E+01   -.807E+02 0.595E+02 0.213E+01   0.293E+02 -.130E+02 -.599E+00   -.479E-03 0.646E-04 -.251E-03
   -.519E+02 0.477E+02 0.519E+00   0.810E+02 -.604E+02 -.981E+00   -.291E+02 0.127E+02 0.461E+00   -.141E-03 0.138E-03 0.103E-04
   -.570E+02 0.227E+02 0.848E+01   0.878E+02 -.330E+02 -.909E+01   -.308E+02 0.102E+02 0.623E+00   0.179E-03 0.700E-03 -.201E-03
   -.526E+02 0.431E+02 -.134E+01   0.821E+02 -.558E+02 0.124E+01   -.295E+02 0.127E+02 0.968E-01   -.542E-04 0.886E-04 0.281E-04
   0.110E+02 0.663E+02 0.785E-01   -.731E+01 -.981E+02 -.324E+00   -.373E+01 0.318E+02 0.249E+00   0.324E-04 -.988E-04 -.339E-03
   -.126E+01 0.666E+02 0.105E+02   0.612E+01 -.984E+02 -.107E+02   -.483E+01 0.318E+02 0.218E+00   -.353E-03 -.154E-03 0.699E-03
   0.104E+02 0.691E+02 -.865E+00   -.678E+01 -.101E+03 0.996E+00   -.363E+01 0.318E+02 -.136E+00   0.194E-03 -.458E-03 -.241E-03
   -.884E+01 -.700E+02 -.850E+01   0.534E+01 0.102E+03 0.919E+01   0.351E+01 -.320E+02 -.688E+00   0.566E-04 -.151E-03 0.234E-04
   0.311E+01 -.647E+02 0.160E+01   -.943E+01 0.963E+02 -.169E+01   0.634E+01 -.316E+02 0.939E-01   -.336E-03 0.117E-06 -.921E-04
   -.103E+02 -.664E+02 -.412E+01   0.654E+01 0.983E+02 0.450E+01   0.379E+01 -.319E+02 -.375E+00   -.627E-05 -.650E-04 0.368E-04
   -.859E+02 0.127E+02 0.110E+01   0.114E+03 0.206E+01 -.204E+01   -.285E+02 -.148E+02 0.949E+00   -.194E-04 -.438E-04 -.344E-03
   -.829E+02 0.358E+01 0.282E+02   0.111E+03 0.119E+02 -.319E+02   -.280E+02 -.154E+02 0.377E+01   -.130E-03 -.453E-04 0.723E-03
   -.872E+02 0.137E+02 -.222E+00   0.116E+03 0.121E+01 -.428E+00   -.285E+02 -.149E+02 0.663E+00   -.123E-03 -.514E-04 -.345E-03
   0.848E+02 -.146E+02 -.150E+01   -.113E+03 -.177E+00 0.885E+00   0.286E+02 0.148E+02 0.623E+00   -.324E-04 -.340E-04 -.532E-04
   0.641E+02 0.608E+01 -.120E+02   -.901E+02 -.228E+02 0.139E+02   0.261E+02 0.167E+02 -.194E+01   -.861E-04 -.937E-04 0.994E-04
   0.855E+02 -.135E+02 0.304E+00   -.114E+03 -.133E+01 -.685E+00   0.284E+02 0.148E+02 0.389E+00   0.194E-04 -.992E-04 -.166E-04
   0.325E+02 -.803E+02 0.244E+01   -.595E+02 0.975E+02 -.352E+01   0.270E+02 -.172E+02 0.109E+01   0.338E-04 0.353E-04 -.344E-03
   0.375E+02 -.729E+02 0.132E+02   -.648E+02 0.898E+02 -.161E+02   0.273E+02 -.169E+02 0.290E+01   0.156E-03 -.110E-03 0.647E-03
   0.325E+02 -.838E+02 0.247E+01   -.597E+02 0.101E+03 -.342E+01   0.271E+02 -.175E+02 0.970E+00   0.150E-03 -.101E-03 -.391E-03
   -.338E+02 0.841E+02 -.850E+00   0.610E+02 -.102E+03 0.167E+00   -.272E+02 0.175E+02 0.700E+00   0.328E-04 0.258E-04 -.777E-04
   -.489E+02 0.572E+02 -.199E+01   0.767E+02 -.711E+02 0.337E+01   -.278E+02 0.139E+02 -.140E+01   0.332E-03 -.171E-03 0.123E-03
   -.313E+02 0.808E+02 -.259E+01   0.584E+02 -.980E+02 0.253E+01   -.270E+02 0.173E+02 0.641E-01   0.102E-03 0.453E-04 -.132E-04
   0.551E+02 0.677E+02 -.398E+01   -.565E+02 -.998E+02 0.369E+01   0.144E+01 0.321E+02 0.299E+00   -.355E-04 0.541E-04 -.366E-03
   0.668E+02 0.734E+02 -.706E+00   -.695E+02 -.106E+03 0.837E+00   0.265E+01 0.323E+02 -.103E+00   0.110E-03 0.740E-06 0.395E-03
   0.549E+02 0.664E+02 -.249E+01   -.564E+02 -.986E+02 0.266E+01   0.149E+01 0.322E+02 -.148E+00   -.711E-04 0.232E-03 -.457E-03
   -.528E+02 -.667E+02 0.973E+01   0.542E+02 0.986E+02 -.120E+02   -.141E+01 -.319E+02 0.230E+01   0.118E-04 0.495E-04 -.125E-03
   -.420E+02 -.598E+02 0.137E+02   0.417E+02 0.911E+02 -.152E+02   0.320E+00 -.314E+02 0.140E+01   -.436E-04 0.291E-03 0.297E-03
   -.547E+02 -.682E+02 0.270E+01   0.560E+02 0.100E+03 -.352E+01   -.140E+01 -.321E+02 0.824E+00   -.603E-04 0.458E-04 -.338E-04
   -.133E+00 0.256E+00 0.281E+02   0.208E+00 0.468E-01 -.610E+02   -.754E-01 -.303E+00 0.329E+02   -.262E-05 -.228E-04 -.328E-03
   -.195E+02 -.459E+02 0.139E+02   0.295E+02 0.690E+02 -.339E+02   -.100E+02 -.231E+02 0.198E+02   -.663E-03 -.152E-02 0.282E-02
   0.135E+01 0.233E+01 0.423E+02   -.154E+01 -.235E+01 -.753E+02   0.192E+00 0.220E-01 0.330E+02   -.397E-04 0.161E-04 -.260E-03
   0.705E+00 -.876E+00 0.239E+02   -.379E+00 0.202E+01 -.567E+02   -.332E+00 -.115E+01 0.328E+02   0.101E-04 0.386E-05 -.330E-03
   0.211E+02 0.454E+02 -.587E+01   -.372E+02 -.823E+02 -.170E+01   0.162E+02 0.370E+02 0.746E+01   -.705E-03 -.638E-03 0.396E-03
   0.701E-01 0.422E+00 0.314E+02   -.125E+00 -.342E+00 -.643E+02   0.544E-01 -.791E-01 0.329E+02   -.796E-05 -.144E-04 0.959E-04
   0.105E+03 0.448E+02 -.200E+01   -.104E+03 -.457E+02 0.203E+01   -.192E+01 0.826E+00 -.235E-01   -.232E-04 0.104E-03 -.586E-03
   0.998E+02 0.427E+02 0.474E+01   -.975E+02 -.429E+02 -.495E+01   -.228E+01 0.220E+00 0.203E+00   0.350E-03 0.107E-02 0.130E-02
   0.109E+03 0.482E+02 0.123E+02   -.107E+03 -.490E+02 -.116E+02   -.186E+01 0.764E+00 -.703E+00   0.168E-04 0.796E-03 -.642E-03
   -.108E+03 -.475E+02 -.487E+01   0.106E+03 0.483E+02 0.447E+01   0.198E+01 -.781E+00 0.406E+00   -.194E-04 0.146E-03 -.754E-04
   -.109E+03 -.560E+02 0.465E+01   0.106E+03 0.552E+02 -.421E+01   0.265E+01 0.850E+00 -.450E+00   -.315E-03 0.808E-04 -.228E-03
   -.108E+03 -.482E+02 0.905E+01   0.106E+03 0.490E+02 -.855E+01   0.198E+01 -.770E+00 -.497E+00   -.193E-03 -.141E-03 0.761E-04
   -.954E+02 0.700E+02 -.371E+00   0.951E+02 -.679E+02 0.399E+00   0.323E+00 -.212E+01 -.280E-01   -.284E-04 -.104E-03 -.548E-03
   -.912E+02 0.552E+02 0.300E+01   0.909E+02 -.535E+02 -.389E+01   0.222E+00 -.177E+01 0.864E+00   0.204E-03 -.301E-03 0.167E-02
   -.957E+02 0.743E+02 0.152E+02   0.956E+02 -.722E+02 -.145E+02   0.107E+00 -.204E+01 -.688E+00   -.558E-03 -.268E-03 -.512E-03
   0.889E+02 -.748E+02 -.448E+01   -.887E+02 0.727E+02 0.413E+01   -.205E+00 0.213E+01 0.348E+00   0.237E-04 -.152E-03 -.145E-03
   0.125E+03 -.612E+02 0.476E+01   -.121E+03 0.590E+02 -.447E+01   -.324E+01 0.223E+01 -.288E+00   0.349E-03 -.485E-03 -.206E-03
   0.954E+02 -.694E+02 0.666E+01   -.951E+02 0.673E+02 -.617E+01   -.313E+00 0.209E+01 -.491E+00   0.129E-03 -.683E-04 0.109E-03
   -.110E+02 -.118E+03 0.781E+00   0.940E+01 0.116E+03 -.700E+00   0.162E+01 0.134E+01 -.797E-01   0.578E-04 -.185E-04 -.532E-03
   0.123E+02 -.105E+03 0.180E+01   -.132E+02 0.103E+03 -.252E+01   0.802E+00 0.143E+01 0.708E+00   0.389E-03 0.252E-03 0.146E-02
   -.935E+01 -.118E+03 0.173E+02   0.771E+01 0.117E+03 -.167E+02   0.164E+01 0.118E+01 -.693E+00   0.352E-03 -.464E-03 -.371E-03
   0.149E+02 0.113E+03 -.106E+02   -.132E+02 -.112E+03 0.101E+02   -.175E+01 -.129E+01 0.567E+00   0.953E-04 0.824E-04 -.131E-03
   -.311E+02 0.125E+03 0.529E+01   0.304E+02 -.122E+03 -.520E+01   0.645E+00 -.357E+01 -.775E-01   0.703E-03 0.216E-03 -.169E-03
   0.120E+02 0.118E+03 0.666E+01   -.104E+02 -.116E+03 -.617E+01   -.164E+01 -.131E+01 -.489E+00   0.474E-04 0.170E-03 0.511E-04
   0.806E+00 0.509E+01 -.615E+02   -.480E+00 -.514E+01 0.610E+02   -.325E+00 0.346E-01 0.463E+00   -.101E-03 0.392E-04 0.783E-03
   -.106E+02 0.318E+01 -.420E+02   0.103E+02 -.320E+01 0.427E+02   0.300E+00 0.131E-01 -.634E+00   0.184E-03 -.139E-04 -.487E-03
   0.150E+01 0.111E+01 -.536E+02   -.145E+01 -.109E+01 0.540E+02   -.528E-01 -.222E-01 -.346E+00   0.253E-04 0.266E-04 -.354E-03
   0.331E+01 0.153E+02 0.394E+02   -.325E+01 -.149E+02 -.401E+02   -.789E-01 -.323E+00 0.750E+00   0.175E-03 -.464E-04 0.860E-03
   0.187E+01 -.625E+01 0.633E+02   -.213E+01 0.625E+01 -.625E+02   0.251E+00 -.122E-02 -.821E+00   -.755E-04 0.105E-03 -.926E-03
   -.397E+00 -.313E+00 0.504E+02   0.416E+00 0.309E+00 -.504E+02   -.203E-01 0.486E-02 -.493E-01   -.185E-04 0.403E-04 -.316E-03
   0.467E+01 0.143E+01 -.645E+02   -.454E+01 -.143E+01 0.643E+02   -.133E+00 -.931E-02 0.211E+00   -.133E-04 0.888E-04 -.632E-03
   0.753E+01 -.169E+02 -.477E+02   -.784E+01 0.167E+02 0.472E+02   0.299E+00 0.243E+00 0.500E+00   0.391E-04 0.671E-04 0.917E-03
   0.171E+01 0.104E+01 -.421E+02   -.167E+01 -.103E+01 0.430E+02   -.343E-01 -.193E-01 -.917E+00   -.763E-04 0.123E-03 -.193E-04
   -.616E+01 0.251E+01 0.414E+02   0.612E+01 -.251E+01 -.419E+02   0.379E-01 0.193E-02 0.449E+00   0.185E-04 0.155E-04 -.622E-03
   -.152E+02 0.247E+02 0.469E+02   0.151E+02 -.245E+02 -.478E+02   0.525E-01 -.226E+00 0.894E+00   0.120E-03 -.213E-03 0.862E-03
   -.269E+01 -.188E+01 0.639E+02   0.261E+01 0.189E+01 -.633E+02   0.795E-01 -.759E-02 -.645E+00   0.132E-03 -.655E-04 -.398E-03
   0.102E+02 0.409E+02 -.783E+00   -.112E+02 -.402E+02 0.922E+00   0.100E+01 -.746E+00 -.145E+00   0.116E-04 -.629E-04 -.243E-03
   0.740E+01 0.308E+02 0.124E+02   -.853E+01 -.303E+02 -.123E+02   0.115E+01 -.540E+00 -.464E-01   0.604E-04 -.109E-03 0.515E-03
   0.876E+01 0.425E+02 -.225E+01   -.972E+01 -.416E+02 0.279E+01   0.970E+00 -.792E+00 -.534E+00   0.149E-03 -.121E-03 -.197E-03
   -.710E+01 -.434E+02 -.689E+00   0.811E+01 0.425E+02 0.604E+00   -.101E+01 0.862E+00 0.714E-01   0.317E-04 -.881E-04 0.234E-04
   -.203E+02 -.386E+02 -.120E+01   0.221E+02 0.375E+02 0.111E+01   -.176E+01 0.106E+01 0.133E+00   0.176E-04 -.165E-03 -.599E-04
   -.969E+01 -.416E+02 0.182E+00   0.107E+02 0.408E+02 0.200E+00   -.103E+01 0.772E+00 -.385E+00   -.242E-04 -.891E-04 0.536E-04
   -.408E+02 -.130E+02 -.530E+00   0.406E+02 0.117E+02 0.673E+00   0.169E+00 0.129E+01 -.146E+00   0.175E-04 0.451E-04 -.228E-03
   -.395E+02 -.106E+02 0.836E+01   0.394E+02 0.944E+01 -.865E+01   0.678E-01 0.114E+01 0.298E+00   0.204E-04 0.809E-04 0.546E-03
   -.417E+02 -.132E+02 -.226E+01   0.414E+02 0.120E+02 0.294E+01   0.268E+00 0.120E+01 -.661E+00   0.612E-04 0.137E-03 -.200E-03
   0.417E+02 0.144E+02 0.164E+01   -.415E+02 -.132E+02 -.165E+01   -.287E+00 -.126E+01 -.455E-02   -.694E-06 0.370E-04 0.286E-04
   0.495E+02 0.386E+01 0.142E+01   -.495E+02 -.178E+01 -.135E+01   -.909E-01 -.205E+01 -.369E-01   0.875E-04 0.210E-04 -.961E-04
   0.414E+02 0.122E+02 -.471E+00   -.413E+02 -.109E+02 0.798E+00   -.162E+00 -.128E+01 -.335E+00   0.503E-04 -.420E-05 0.425E-04
   0.316E+02 -.280E+02 -.232E+01   -.304E+02 0.285E+02 0.247E+01   -.114E+01 -.499E+00 -.153E+00   -.476E-04 0.112E-04 -.239E-03
   0.295E+02 -.231E+02 -.156E+00   -.289E+02 0.234E+02 -.499E+00   -.598E+00 -.320E+00 0.679E+00   -.913E-04 0.123E-03 0.535E-03
   0.317E+02 -.323E+02 -.166E+00   -.304E+02 0.327E+02 0.748E+00   -.122E+01 -.416E+00 -.581E+00   -.192E-03 -.625E-04 -.237E-03
   -.304E+02 0.289E+02 -.645E+00   0.292E+02 -.295E+02 0.557E+00   0.129E+01 0.575E+00 0.836E-01   -.888E-04 -.306E-04 0.315E-04
   -.215E+02 0.197E+02 0.931E+01   0.207E+02 -.209E+02 -.851E+01   0.768E+00 0.114E+01 -.771E+00   -.201E-03 0.113E-03 -.105E-03
   -.319E+02 0.291E+02 -.600E+00   0.307E+02 -.296E+02 0.105E+01   0.121E+01 0.489E+00 -.455E+00   -.293E-04 0.908E-04 0.574E-04
   0.101E+01 0.169E+01 -.763E+02   -.111E+01 -.196E+01 0.841E+02   0.886E-01 0.250E+00 -.783E+01   -.618E-05 -.174E-04 0.474E-04
   -.842E+01 -.179E+02 -.708E+02   0.981E+01 0.211E+02 0.781E+02   -.136E+01 -.302E+01 -.742E+01   -.376E-04 0.999E-06 -.679E-04
   -.142E+00 0.103E+00 -.756E+02   0.155E+00 -.118E+00 0.834E+02   -.135E-01 0.125E-01 -.785E+01   -.356E-06 -.210E-05 -.552E-05
   0.156E+00 0.643E+00 -.754E+02   -.181E+00 -.711E+00 0.833E+02   0.218E-01 0.649E-01 -.786E+01   -.685E-06 -.506E-05 -.415E-04
   -.133E+02 -.279E+02 0.528E+02   0.153E+02 0.326E+02 -.586E+02   -.197E+01 -.469E+01 0.580E+01   -.288E-04 0.157E-04 -.681E-04
   -.116E+00 0.519E+00 -.747E+02   0.141E+00 -.560E+00 0.826E+02   -.272E-01 0.384E-01 -.783E+01   -.448E-05 -.150E-06 0.325E-04
   0.162E+02 0.325E+02 -.501E+02   -.185E+02 -.377E+02 0.551E+02   0.233E+01 0.541E+01 -.499E+01   0.689E-05 0.272E-04 0.101E-03
 -----------------------------------------------------------------------------------------------
   -.204E+01 -.105E+02 -.119E+03   0.572E-12 -.348E-12 -.668E-12   0.203E+01 0.105E+02 0.119E+03   0.688E-03 0.242E-02 0.172E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84576      0.70605      0.42563         0.003568     -0.001857      0.008260
      2.67980      0.61633      7.41193         0.026821     -0.006020     -0.008310
      2.83696      0.68789     14.24013         0.017762      0.000271      0.006965
      1.89114      7.54903      6.39179         0.014990     -0.007825     -0.000777
      2.02860      7.57443     13.26960         0.022859     -0.003204     -0.018123
      1.88926      7.55965     20.20712         0.007346     -0.001690      0.005453
      7.57270      2.12626      0.43832        -0.001657      0.004811      0.008942
      7.70072      2.07852      7.42062        -0.007240      0.014817     -0.004671
      7.51502      2.11598     14.26700        -0.026361      0.015613      0.007454
     -2.64775      6.12786      6.35751        -0.016432      0.013469      0.009479
     -2.84951      6.22254     13.24571        -0.003971     -0.002896     -0.024827
     -2.70777      6.14123     20.19529        -0.005599      0.005447      0.003850
      3.95518      5.47192      0.42113        -0.004644     -0.005014      0.007449
      3.96371      5.43344      7.33364        -0.016887     -0.050880     -0.008692
      3.93913      5.41202     14.23308        -0.009265     -0.041280     -0.010040
      0.84498      2.94665      6.42938        -0.007931     -0.023271      0.006666
      0.78497      2.72158     13.32242        -0.012142     -0.017670      0.016031
      0.83842      2.88915     20.21606        -0.001321      0.003135      0.013046
      1.94794      7.63157      3.89406        -0.010960     -0.009682     -0.001398
      1.89643      7.54390     10.77507         0.066371      0.008163     -0.014024
      1.93127      7.59485     17.70583        -0.005500     -0.004304      0.001619
      2.93176      0.74422      2.92811        -0.002873     -0.004184      0.006453
      2.98899      0.75034      9.89142         0.041371     -0.014990     -0.011487
      2.89324      0.70757     16.74246         0.007664     -0.016242      0.001558
     -2.71885      6.16766      3.85955         0.008449     -0.004427      0.002514
     -2.70080      6.15672     10.75834        -0.033811      0.029404     -0.022415
     -2.73859      6.15117     17.69273         0.004636     -0.000517      0.000538
      7.47136      2.17092      2.93800         0.001014     -0.001358      0.006056
      7.36436      2.20403      9.89073        -0.031638      0.006778     -0.008643
      7.45951      2.15727     16.76477         0.000927      0.007842      0.002055
      0.84234      2.74658      3.92564        -0.008078     -0.000538      0.005079
      0.76082      2.57404     10.86712        -0.023021     -0.148124      0.033457
      0.82244      2.81280     17.71681        -0.004391      0.000957      0.010928
      3.97198      5.42827      2.92332        -0.002964      0.005992      0.004945
      3.96101      5.45280      9.84238         0.004333     -0.017813     -0.012317
      3.95757      5.42038     16.73984        -0.008958      0.018500     -0.014536
     -0.82699      4.03992      1.69023         0.003958      0.006050      0.005986
     -0.83408      4.04293      8.67921        -0.003909     -0.000739      0.019950
     -0.84768      4.01858     15.50300         0.011378      0.018066      0.002512
      5.64590      4.26978      5.10732         0.005450      0.011271     -0.002381
      5.65200      4.22659     12.00537         0.006558     -0.009877     -0.001436
      5.62896      4.25292     18.94249         0.003136      0.007830     -0.000068
      1.72480      5.54849      1.68068        -0.009291     -0.000243      0.003568
      1.72313      5.56872      8.59058        -0.005688      0.006545      0.011173
      1.71342      5.52756     15.49521        -0.022960     -0.000252     -0.008917
      3.07551      2.75590      5.15622        -0.016305     -0.007286     -0.001401
      3.04343      2.71207     12.05171        -0.011036     -0.062923      0.014314
      3.07034      2.75724     18.94236        -0.009142      0.002280      0.004824
     -0.84761      7.01352      1.65895         0.001903     -0.008622      0.002571
     -0.85967      7.00362      8.59573         0.040116     -0.009880     -0.012374
     -0.87475      6.98344     15.47236         0.012449     -0.024501     -0.004996
      5.67488      1.31622      5.17506         0.003261     -0.017094      0.001428
      5.64020      1.25468     12.05756         0.025054     -0.001484      0.002144
      5.64448      1.29005     18.95847         0.001551     -0.010379      0.005345
      5.04142      1.05163      1.61843        -0.003212     -0.003669      0.004991
      4.97904      1.05951      8.42759         0.018431      0.004297     -0.015686
      5.02014      1.02157     15.44188         0.001710     -0.010580      0.011959
     -0.23793      7.28299      5.10790        -0.005399     -0.009485      0.012543
     -0.17316      7.19154     12.12753         0.037677     -0.004552     -0.019142
     -0.24416      7.25136     18.92270        -0.002387     -0.005353      0.007989
      6.16461      3.85290      1.62188         0.002130     -0.000964      0.006389
      6.17131      3.84063      8.45739        -0.007050      0.013871     -0.011127
      6.14429      3.85013     15.45159         0.002487      0.005497      0.021312
     -1.34397      4.43285      5.07318         0.000181     -0.000748      0.016462
     -1.37347      4.52234     12.10790         0.001840      0.026006     -0.025662
     -1.36448      4.44343     18.92845         0.002388      0.000087      0.005318
      3.16357      3.42293      1.65407        -0.000715      0.002775      0.008834
      3.12445      3.42252      8.60921        -0.033515     -0.019068      0.028753
      3.14426      3.39646     15.48822        -0.004449     -0.000173      0.028080
      1.63102      4.87563      5.04739        -0.008523     -0.005041      0.016735
      1.53293      4.74418     11.99697        -0.017773     -0.069582     -0.050901
      1.62688      4.87840     18.90880        -0.000628      0.005132      0.003079
      0.01448      0.01512      1.90593        -0.000443     -0.000333     -0.007151
      4.70672      8.14173      8.99545         0.019096      0.047675     -0.153291
      4.76821      8.27508     15.71742        -0.000322      0.002593      0.031827
      0.01585      0.00304      5.36741        -0.005115     -0.008609      0.023473
      9.53817      0.00516     12.12127         0.064207      0.075563     -0.110469
      0.00647      0.01000     19.16801        -0.000177      0.001057     -0.007182
      1.20486      2.08718      1.66846         0.001471     -0.001761      0.003885
      1.12099      2.00693      8.58558        -0.008267     -0.039813     -0.010734
      1.19678      2.06497     15.55577         0.005341     -0.015282      0.019334
      3.58392      6.21618      5.08969        -0.002800     -0.010266      0.002363
      3.50020      6.03270     12.05495         0.003936     -0.013322     -0.002347
      3.58397      6.20975     18.95337         0.002164     -0.001063     -0.000691
      7.17307      0.01692      1.65828        -0.000598      0.000654      0.000091
      7.11116      0.02087      8.54115        -0.005657      0.000202     -0.026369
      7.16137      0.00285     15.52447         0.008877      0.004704      0.003652
      2.39576      0.01933      5.08654        -0.002465     -0.000946      0.003583
      2.63816     -0.01401     12.04008         0.015667      0.011501      0.005186
      2.39985      0.00727     18.95613         0.000825     -0.000368      0.003148
     -3.56960      6.21528      1.64636        -0.001506     -0.001262      0.000458
     -3.46991      6.19894      8.49247        -0.043918     -0.008606     -0.014332
      5.96404      6.21130     15.50938        -0.006806      0.007296     -0.003868
     -1.18275      2.07094      5.10336        -0.006186     -0.004992      0.004995
      8.06528      2.28033     12.06239        -0.070626      0.021707      0.006014
     -1.19141      2.08223     18.96510        -0.001853      0.000527      0.005490
      0.03445      5.50824      6.82331         0.001554     -0.013473      0.008596
      0.01817      5.47655     13.83353         0.003504     -0.014216     -0.006823
      0.01826      5.52141     20.68585         0.000104     -0.002285      0.003808
      4.74969      2.85403      6.79268        -0.016525      0.007114     -0.002731
      4.74352      2.77266     13.78141        -0.006051     -0.002806      0.020898
      4.77424      2.78235     20.66006        -0.000713      0.001173      0.003159
      4.80120      2.76073      3.38111         0.000686     -0.004323      0.002025
      4.76662      2.72721     10.25615        -0.011560     -0.005149     -0.002145
      4.78920      2.75314     17.24878         0.003765     -0.005990      0.007456
      0.00205      5.56217      3.35938        -0.002223     -0.000650      0.005707
     -0.00064      5.57768     10.28518        -0.002436      0.009460     -0.003503
     -0.01050      5.52735     17.23416        -0.001339      0.001748      0.003364
      3.68791      0.27169      1.65696         0.000515      0.010441     -0.006883
      3.64674      0.25754      8.56913         0.024828      0.011058     -0.002215
      3.66614      0.24346     15.48324         0.010618      0.024778      0.005957
      1.12048      8.05326      5.13867         0.000746      0.018160     -0.013461
      1.16321      8.00371     12.06009         0.035827     -0.003856      0.035880
      1.10937      8.03131     18.95328         0.000354      0.013040     -0.003549
      7.51582      3.06955      1.67188        -0.011813     -0.006059     -0.003036
      7.51780      3.06556      8.60067        -0.012803      0.003853      0.002836
      7.48886      3.05891     15.50751        -0.044288     -0.010469      0.014656
     -2.68795      5.22685      5.09304        -0.024168     -0.014336     -0.014777
     -2.74910      5.27114     12.02919        -0.009410      0.028216      0.031537
     -2.71675      5.22611     18.94418        -0.013883     -0.004439     -0.007475
      3.16856      4.98531      1.67101         0.009242     -0.006775     -0.005205
      3.15815      4.98542      8.58296        -0.001402     -0.015605      0.025072
      3.15465      4.95806     15.50150         0.029605     -0.024303      0.001541
      1.62722      3.31493      5.13627         0.005441     -0.021871     -0.004361
      1.56503      3.17950     12.06063        -0.029966     -0.067336      0.029286
      1.62480      3.31674     18.95118         0.011843     -0.007350     -0.000211
     -4.77094      8.24398      6.34537        -0.013103     -0.014113      0.004942
      0.16442      0.40107     13.00265         0.027166      0.155668     -0.038673
      0.00817      0.00820     20.14691         0.000053     -0.002182      0.004338
      0.01183      0.00672      2.88408        -0.002586     -0.003496      0.005105
      0.25282      0.64134     11.40483        -0.001876      0.109751     -0.012436
      4.77208      8.27108     16.69731        -0.002349     -0.002736      0.000107
      4.41100      7.45179      9.62967         0.075657      0.213878      0.033438
 -----------------------------------------------------------------------------------
    total drift:                               -0.002838     -0.002144      0.000385


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.40857656 eV

  energy  without entropy=     -941.40857656  energy(sigma->0) =     -941.40857656
 
 d Force = 0.1490527E-01[ 0.143E-01, 0.155E-01]  d Energy = 0.1491005E-01-0.478E-05
 d Force = 0.3808334E+00[ 0.364E+00, 0.398E+00]  d Ewald  = 0.3808551E+00-0.217E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.72425     -4.51704     -0.37729
     -4.51704    -51.64898     -0.72619
     -0.37729     -0.72619    -49.78541
  FORCES: max atom, RMS     0.229316    0.043479
  FORCE total and by dimension    0.501426    0.213878
  Stress total and by dimension   86.962081   51.648983
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9545
 eigenvalue spectrum of G is  0.3092  1.5998


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61452.95 KBytes
  max/ min on nodes  :       5753.81       4783.41

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   13.02: real time   13.08


----------------------------------------- Iteration   35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.67

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.3116308E-02  (-0.2038519E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781360 magnetization 

 Broyden mixing:
  rms(total) = 0.16718E-01    rms(broyden)= 0.16677E-01
  rms(prec ) = 0.16895E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.20124491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77916450
  PAW double counting   =    101756.38005017  -101752.75540263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07676077
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41169344 eV

  energy without entropy =     -941.41169344  energy(sigma->0) =     -941.41169344


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4928792E-03  (-0.5856763E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781953 magnetization 

 Broyden mixing:
  rms(total) = 0.60798E-02    rms(broyden)= 0.60658E-02
  rms(prec ) = 0.64114E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0885
  1.0885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.21047924
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77960630
  PAW double counting   =    101756.87635536  -101753.25156514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06860378
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41218632 eV

  energy without entropy =     -941.41218632  energy(sigma->0) =     -941.41218632


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4651
 total energy-change (2. order) : 0.7901134E-04  (-0.1944322E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781564 magnetization 

 Broyden mixing:
  rms(total) = 0.32775E-02    rms(broyden)= 0.32752E-02
  rms(prec ) = 0.34876E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5622
  0.9973  2.1272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.22200637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78022941
  PAW double counting   =    101757.14470266  -101753.51959830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05793490
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41210731 eV

  energy without entropy =     -941.41210731  energy(sigma->0) =     -941.41210731


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4181
 total energy-change (2. order) : 0.1948330E-04  (-0.1348821E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781168 magnetization 

 Broyden mixing:
  rms(total) = 0.87426E-03    rms(broyden)= 0.87224E-03
  rms(prec ) = 0.96045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4267
  2.1229  1.0786  1.0786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.23027714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78054570
  PAW double counting   =    101757.37937269  -101753.75364091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05058835
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41208782 eV

  energy without entropy =     -941.41208782  energy(sigma->0) =     -941.41208782


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  4915
 total energy-change (2. order) : 0.3145586E-05  (-0.1302502E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781121 magnetization 

 Broyden mixing:
  rms(total) = 0.42140E-03    rms(broyden)= 0.42096E-03
  rms(prec ) = 0.46472E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3935
  2.3645  0.9760  1.1167  1.1167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.23019096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78049264
  PAW double counting   =    101757.37133114  -101753.74545392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05076377
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41208468 eV

  energy without entropy =     -941.41208468  energy(sigma->0) =     -941.41208468


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   35(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.50: real time    0.50
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.86

 eigenvalue-minimisations  :  2623
 total energy-change (2. order) : 0.2344168E-06  (-0.1839492E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8781121 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.60590029
  -Hartree energ DENC   =    -17300.23105007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78052013
  PAW double counting   =    101757.37298759  -101753.74694649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05009578
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.41208444 eV

  energy without entropy =     -941.41208444  energy(sigma->0) =     -941.41208444


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2447       2 -71.5870       3 -71.5946       4 -71.3354       5 -71.8079
       6 -71.2530       7 -71.2307       8 -71.5696       9 -71.6405      10 -71.3652
      11 -71.7240      12 -71.2550      13 -71.2472      14 -71.5001      15 -71.6253
      16 -71.3097      17 -71.8017      18 -71.2494      19 -71.2990      20 -71.8016
      21 -71.3337      22 -71.2213      23 -71.6345      24 -71.4624      25 -71.3303
      26 -71.7408      27 -71.3279      28 -71.2100      29 -71.6814      30 -71.4798
      31 -71.2869      32 -71.9389      33 -71.3492      34 -71.2198      35 -71.6677
      36 -71.4768      37 -71.4525      38 -71.8095      39 -71.7712      40 -71.5779
      41 -72.0461      42 -71.5263      43 -71.4580      44 -71.7265      45 -71.7879
      46 -71.5774      47 -72.0011      48 -71.5316      49 -71.4630      50 -71.8126
      51 -71.7502      52 -71.5467      53 -72.1110      54 -71.5252      55 -71.4395
      56 -71.8075      57 -71.7247      58 -71.5203      59 -72.1608      60 -71.5017
      61 -71.4277      62 -71.7984      63 -71.7400      64 -71.5353      65 -72.0703
      66 -71.5006      67 -71.4383      68 -71.7193      69 -71.7511      70 -71.5281
      71 -72.1139      72 -71.5038      73 -70.9082      74 -71.1332      75 -71.1804
      76 -71.0307      77 -74.5582      78 -70.9689      79 -44.3242      80 -44.9144
      81 -44.5132      82 -44.4270      83 -45.1726      84 -44.3909      85 -44.3191
      86 -44.6057      87 -44.5689      88 -44.4406      89 -45.0330      90 -44.3823
      91 -44.3111      92 -44.6914      93 -44.5810      94 -44.4365      95 -45.1066
      96 -44.3750      97 -44.8758      98 -44.9970      99 -44.6536     100 -44.6932
     101 -45.0150     102 -44.5728     103 -44.7029     104 -45.1175     105 -44.8125
     106 -44.5815     107 -45.0092     108 -44.7241     109 -86.2765     110 -86.6427
     111 -86.5680     112 -86.3618     113 -86.8881     114 -86.3388     115 -86.2686
     116 -86.6454     117 -86.5875     118 -86.3821     119 -86.8207     120 -86.3377
     121 -86.2765     122 -86.5959     123 -86.5904     124 -86.3656     125 -86.9037
     126 -86.3426     127 -35.7538     128 -38.1674     129 -35.6759     130 -35.6319
     131 -37.9374     132 -35.8792     133 -35.9057
 
 
 
 E-fermi :   2.2831     XC(G=0): -10.0050     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2952      2.00000
      2     -36.2535      2.00000
      3     -36.2250      2.00000
      4     -36.1795      2.00000
      5     -36.1330      2.00000
      6     -36.1328      2.00000
      7     -36.1195      2.00000
      8     -36.0195      2.00000
      9     -35.9809      2.00000
     10     -35.9240      2.00000
     11     -35.8433      2.00000
     12     -35.8261      2.00000
     13     -35.8167      2.00000
     14     -35.8072      2.00000
     15     -35.7651      2.00000
     16     -35.7353      2.00000
     17     -35.7061      2.00000
     18     -35.7010      2.00000
     19     -35.6959      2.00000
     20     -35.6916      2.00000
     21     -35.6465      2.00000
     22     -35.5635      2.00000
     23     -35.5585      2.00000
     24     -35.5508      2.00000
     25     -35.5153      2.00000
     26     -35.5069      2.00000
     27     -35.5000      2.00000
     28     -35.4475      2.00000
     29     -35.4429      2.00000
     30     -35.4359      2.00000
     31     -19.2651      2.00000
     32     -18.6375      2.00000
     33     -18.5558      2.00000
     34     -18.4985      2.00000
     35     -18.3588      2.00000
     36     -18.3396      2.00000
     37     -18.3137      2.00000
     38     -18.2725      2.00000
     39     -18.2328      2.00000
     40     -18.2130      2.00000
     41     -18.1044      2.00000
     42     -18.0748      2.00000
     43     -18.0476      2.00000
     44     -18.0359      2.00000
     45     -18.0146      2.00000
     46     -18.0119      2.00000
     47     -17.9687      2.00000
     48     -17.8898      2.00000
     49     -17.8845      2.00000
     50     -17.6719      2.00000
     51     -17.5902      2.00000
     52     -17.5257      2.00000
     53     -17.4994      2.00000
     54     -17.4821      2.00000
     55     -17.4341      2.00000
     56     -17.4108      2.00000
     57     -17.3786      2.00000
     58     -17.3688      2.00000
     59     -17.3587      2.00000
     60     -17.3374      2.00000
     61     -17.2957      2.00000
     62     -17.2903      2.00000
     63     -17.2870      2.00000
     64     -17.2740      2.00000
     65     -17.2565      2.00000
     66     -17.2284      2.00000
     67     -17.2009      2.00000
     68     -17.1909      2.00000
     69     -17.1815      2.00000
     70     -17.1598      2.00000
     71     -17.1525      2.00000
     72     -17.1376      2.00000
     73     -17.1263      2.00000
     74     -17.1197      2.00000
     75     -17.0855      2.00000
     76     -17.0745      2.00000
     77     -17.0700      2.00000
     78     -17.0636      2.00000
     79     -17.0535      2.00000
     80     -17.0470      2.00000
     81     -17.0347      2.00000
     82     -17.0342      2.00000
     83     -17.0237      2.00000
     84     -16.9987      2.00000
     85     -16.9860      2.00000
     86     -16.9725      2.00000
     87     -16.9708      2.00000
     88     -16.9499      2.00000
     89     -16.9472      2.00000
     90     -16.9431      2.00000
     91     -16.9401      2.00000
     92     -16.9214      2.00000
     93     -16.9100      2.00000
     94     -16.9016      2.00000
     95     -16.8789      2.00000
     96     -16.8732      2.00000
     97     -16.8676      2.00000
     98     -16.8575      2.00000
     99     -16.8544      2.00000
    100     -16.8484      2.00000
    101     -16.8310      2.00000
    102     -16.8245      2.00000
    103     -16.8196      2.00000
    104     -16.8050      2.00000
    105     -16.7951      2.00000
    106     -16.7830      2.00000
    107     -16.7697      2.00000
    108     -16.7671      2.00000
    109     -16.7616      2.00000
    110     -16.7532      2.00000
    111     -16.7372      2.00000
    112     -16.7247      2.00000
    113     -16.7030      2.00000
    114     -16.6984      2.00000
    115     -16.6950      2.00000
    116     -16.6856      2.00000
    117     -16.6808      2.00000
    118     -16.6769      2.00000
    119     -16.6634      2.00000
    120     -16.6618      2.00000
    121     -16.6409      2.00000
    122     -16.6317      2.00000
    123     -16.6034      2.00000
    124     -16.6009      2.00000
    125     -16.5880      2.00000
    126     -16.5799      2.00000
    127     -16.5681      2.00000
    128     -16.5656      2.00000
    129     -16.5512      2.00000
    130     -16.5478      2.00000
    131     -16.5427      2.00000
    132     -16.4831      2.00000
    133     -16.4755      2.00000
    134     -16.4543      2.00000
    135     -16.4336      2.00000
    136     -16.4308      2.00000
    137     -16.4076      2.00000
    138     -16.3552      2.00000
    139     -16.3494      2.00000
    140     -15.7399      2.00000
    141     -15.6758      2.00000
    142     -15.6628      2.00000
    143     -15.6356      2.00000
    144     -15.5528      2.00000
    145     -15.5000      2.00000
    146     -15.4658      2.00000
    147     -15.4417      2.00000
    148     -15.4200      2.00000
    149     -15.3931      2.00000
    150     -15.3836      2.00000
    151     -15.3646      2.00000
    152     -15.3572      2.00000
    153     -15.3548      2.00000
    154     -15.3408      2.00000
    155     -15.3127      2.00000
    156     -15.2984      2.00000
    157     -15.2805      2.00000
    158     -15.2482      2.00000
    159     -15.2368      2.00000
    160     -15.2058      2.00000
    161     -15.1980      2.00000
    162     -15.1894      2.00000
    163     -15.1819      2.00000
    164     -15.1769      2.00000
    165     -15.1697      2.00000
    166     -15.1581      2.00000
    167     -15.1471      2.00000
    168     -15.1340      2.00000
    169     -15.1275      2.00000
    170     -15.0990      2.00000
    171     -15.0947      2.00000
    172     -15.0698      2.00000
    173     -15.0631      2.00000
    174     -15.0604      2.00000
    175     -15.0194      2.00000
    176     -14.9900      2.00000
    177     -14.9713      2.00000
    178     -14.9696      2.00000
    179     -14.9561      2.00000
    180     -14.9519      2.00000
    181     -14.9397      2.00000
    182     -14.9346      2.00000
    183     -14.9341      2.00000
    184     -14.9312      2.00000
    185     -14.8960      2.00000
    186     -14.8592      2.00000
    187     -14.8550      2.00000
    188     -14.8420      2.00000
    189     -14.8374      2.00000
    190     -14.8298      2.00000
    191     -14.7663      2.00000
    192     -14.7631      2.00000
    193     -14.7489      2.00000
    194     -14.7331      2.00000
    195     -14.7158      2.00000
    196     -14.5885      2.00000
    197     -14.5372      2.00000
    198     -14.4565      2.00000
    199      -7.1009      2.00000
    200      -5.5021      2.00000
    201      -5.2511      2.00000
    202      -5.1954      2.00000
    203      -5.1657      2.00000
    204      -5.1112      2.00000
    205      -4.9920      2.00000
    206      -4.9630      2.00000
    207      -4.9426      2.00000
    208      -4.9261      2.00000
    209      -4.9158      2.00000
    210      -4.8168      2.00000
    211      -4.7394      2.00000
    212      -4.7325      2.00000
    213      -4.6794      2.00000
    214      -4.6699      2.00000
    215      -4.6482      2.00000
    216      -4.5954      2.00000
    217      -4.5912      2.00000
    218      -3.6391      2.00000
    219      -3.3375      2.00000
    220      -3.3120      2.00000
    221      -3.2386      2.00000
    222      -3.1524      2.00000
    223      -3.0935      2.00000
    224      -3.0819      2.00000
    225      -3.0681      2.00000
    226      -3.0585      2.00000
    227      -3.0337      2.00000
    228      -2.9945      2.00000
    229      -2.9467      2.00000
    230      -2.9316      2.00000
    231      -2.9092      2.00000
    232      -2.8793      2.00000
    233      -2.8492      2.00000
    234      -2.8459      2.00000
    235      -2.8356      2.00000
    236      -2.8268      2.00000
    237      -2.8188      2.00000
    238      -2.8029      2.00000
    239      -2.7900      2.00000
    240      -2.7809      2.00000
    241      -2.7604      2.00000
    242      -2.7523      2.00000
    243      -2.7294      2.00000
    244      -2.7187      2.00000
    245      -2.6796      2.00000
    246      -2.6633      2.00000
    247      -2.6562      2.00000
    248      -2.6335      2.00000
    249      -2.6280      2.00000
    250      -2.6117      2.00000
    251      -2.6051      2.00000
    252      -2.5749      2.00000
    253      -2.5624      2.00000
    254      -2.5341      2.00000
    255      -2.5311      2.00000
    256      -2.5214      2.00000
    257      -2.4744      2.00000
    258      -2.4638      2.00000
    259      -2.4519      2.00000
    260      -2.4428      2.00000
    261      -2.3706      2.00000
    262      -2.3569      2.00000
    263      -2.3527      2.00000
    264      -2.3491      2.00000
    265      -2.3354      2.00000
    266      -2.3062      2.00000
    267      -2.2954      2.00000
    268      -2.2851      2.00000
    269      -2.2518      2.00000
    270      -2.2049      2.00000
    271      -2.1999      2.00000
    272      -2.1931      2.00000
    273      -2.1702      2.00000
    274      -2.1658      2.00000
    275      -2.1284      2.00000
    276      -1.9793      2.00000
    277      -1.7762      2.00000
    278      -1.6601      2.00000
    279      -1.3402      2.00000
    280      -1.2624      2.00000
    281      -1.0924      2.00000
    282      -1.0716      2.00000
    283      -1.0360      2.00000
    284      -1.0083      2.00000
    285      -0.9214      2.00000
    286      -0.8988      2.00000
    287      -0.8779      2.00000
    288      -0.8543      2.00000
    289      -0.8406      2.00000
    290      -0.8163      2.00000
    291      -0.7569      2.00000
    292      -0.7454      2.00000
    293      -0.7290      2.00000
    294      -0.7023      2.00000
    295      -0.6767      2.00000
    296      -0.6642      2.00000
    297      -0.6400      2.00000
    298      -0.6229      2.00000
    299      -0.6014      2.00000
    300      -0.5883      2.00000
    301      -0.5871      2.00000
    302      -0.5714      2.00000
    303      -0.5339      2.00000
    304      -0.5255      2.00000
    305      -0.5185      2.00000
    306      -0.5045      2.00000
    307      -0.4467      2.00000
    308      -0.4374      2.00000
    309      -0.4174      2.00000
    310      -0.4104      2.00000
    311      -0.4013      2.00000
    312      -0.3992      2.00000
    313      -0.3975      2.00000
    314      -0.3779      2.00000
    315      -0.3631      2.00000
    316      -0.3441      2.00000
    317      -0.3071      2.00000
    318      -0.2937      2.00000
    319      -0.2826      2.00000
    320      -0.2745      2.00000
    321      -0.2503      2.00000
    322      -0.2392      2.00000
    323      -0.2360      2.00000
    324      -0.2318      2.00000
    325      -0.1797      2.00000
    326      -0.1757      2.00000
    327      -0.1405      2.00000
    328      -0.1244      2.00000
    329      -0.1110      2.00000
    330      -0.0987      2.00000
    331      -0.0934      2.00000
    332      -0.0827      2.00000
    333      -0.0644      2.00000
    334      -0.0590      2.00000
    335      -0.0360      2.00000
    336       0.0046      2.00000
    337       0.0054      2.00000
    338       0.0282      2.00000
    339       0.0840      2.00000
    340       0.1061      2.00000
    341       0.1223      2.00000
    342       0.1257      2.00000
    343       0.1417      2.00000
    344       0.1578      2.00000
    345       0.1888      2.00000
    346       0.2113      2.00000
    347       0.2217      2.00000
    348       0.2385      2.00000
    349       0.2608      2.00000
    350       0.2644      2.00000
    351       0.2845      2.00000
    352       0.2875      2.00000
    353       0.3004      2.00000
    354       0.3149      2.00000
    355       0.3686      2.00000
    356       0.3704      2.00000
    357       0.4003      2.00000
    358       0.4086      2.00000
    359       0.4253      2.00000
    360       0.4302      2.00000
    361       0.4438      2.00000
    362       0.4488      2.00000
    363       0.5223      2.00000
    364       0.5245      2.00000
    365       0.5655      2.00000
    366       0.6447      2.00000
    367       0.6478      2.00000
    368       0.7728      2.00000
    369       0.7901      2.00000
    370       0.8668      2.00000
    371       0.8978      2.00000
    372       0.9041      2.00000
    373       0.9527      2.00000
    374       0.9880      2.00000
    375       1.0073      2.00000
    376       1.0218      2.00000
    377       1.0451      2.00000
    378       1.0520      2.00000
    379       1.0774      2.00000
    380       1.0928      2.00000
    381       1.1158      2.00000
    382       1.1218      2.00000
    383       1.1323      2.00000
    384       1.1548      2.00000
    385       1.1690      2.00000
    386       1.1766      2.00000
    387       1.2016      2.00000
    388       1.2198      2.00000
    389       1.2414      2.00000
    390       1.2474      2.00000
    391       1.2552      2.00000
    392       1.2712      2.00000
    393       1.2856      2.00000
    394       1.2969      2.00000
    395       1.3282      2.00000
    396       1.3474      2.00000
    397       1.3640      2.00000
    398       1.3999      2.00000
    399       1.4298      2.00000
    400       1.4399      2.00000
    401       1.4436      2.00000
    402       1.4580      2.00000
    403       1.4678      2.00000
    404       1.4741      2.00000
    405       1.4780      2.00000
    406       1.4970      2.00000
    407       1.5062      2.00000
    408       1.5481      2.00000
    409       1.5594      2.00000
    410       1.5700      2.00000
    411       1.5729      2.00000
    412       1.5863      2.00000
    413       1.5977      2.00000
    414       1.6003      2.00000
    415       1.6475      2.00000
    416       1.6544      2.00000
    417       1.6643      2.00000
    418       1.6914      2.00000
    419       1.7110      2.00000
    420       1.7376      2.00000
    421       1.7507      2.00000
    422       1.7769      2.00000
    423       1.7933      2.00000
    424       1.8186      2.00000
    425       1.8253      2.00000
    426       1.8781      2.00000
    427       1.9079      2.00000
    428       1.9109      2.00000
    429       1.9205      2.00000
    430       1.9864      2.00000
    431       1.9892      2.00000
    432       2.0037      2.00000
    433       6.7785      0.00000
    434       7.5594      0.00000
    435       7.7190      0.00000
    436       8.0876      0.00000
    437       8.1466      0.00000
    438       8.1600      0.00000
    439       8.2041      0.00000
    440       8.4075      0.00000
    441       8.4347      0.00000
    442       8.4838      0.00000
    443       8.5348      0.00000
    444       8.5525      0.00000
    445       8.5558      0.00000
    446       8.5773      0.00000
    447       8.5827      0.00000
    448       8.6135      0.00000
    449       8.6371      0.00000
    450       8.6774      0.00000
    451       8.7049      0.00000
    452       8.7331      0.00000
    453       8.7549      0.00000
    454       8.7640      0.00000
    455       8.8354      0.00000
    456       8.8480      0.00000
    457       8.8751      0.00000
    458       8.9074      0.00000
    459       8.9170      0.00000
    460       8.9325      0.00000
    461       8.9370      0.00000
    462       8.9487      0.00000
    463       8.9632      0.00000
    464       8.9759      0.00000
    465       8.9938      0.00000
    466       9.0094      0.00000
    467       9.0252      0.00000
    468       9.0533      0.00000
    469       9.0823      0.00000
    470       9.1323      0.00000
    471       9.1507      0.00000
    472       9.1603      0.00000
    473       9.1827      0.00000
    474       9.2024      0.00000
    475       9.2166      0.00000
    476       9.2332      0.00000
    477       9.2576      0.00000
    478       9.2682      0.00000
    479       9.2819      0.00000
    480       9.2925      0.00000
    481       9.2991      0.00000
    482       9.3118      0.00000
    483       9.3174      0.00000
    484       9.3344      0.00000
    485       9.3600      0.00000
    486       9.3765      0.00000
    487       9.4037      0.00000
    488       9.4396      0.00000
    489       9.4436      0.00000
    490       9.4564      0.00000
    491       9.4582      0.00000
    492       9.4792      0.00000
    493       9.4857      0.00000
    494       9.4981      0.00000
    495       9.5090      0.00000
    496       9.5209      0.00000
    497       9.5268      0.00000
    498       9.5436      0.00000
    499       9.5828      0.00000
    500       9.5933      0.00000
    501       9.5988      0.00000
    502       9.6252      0.00000
    503       9.6323      0.00000
    504       9.6431      0.00000
    505       9.6554      0.00000
    506       9.6748      0.00000
    507       9.6781      0.00000
    508       9.6999      0.00000
    509       9.7049      0.00000
    510       9.7311      0.00000
    511       9.7449      0.00000
    512       9.7542      0.00000
    513       9.7654      0.00000
    514       9.7702      0.00000
    515       9.7927      0.00000
    516       9.8076      0.00000
    517       9.8163      0.00000
    518       9.8338      0.00000
    519       9.8455      0.00000
    520       9.8539      0.00000
    521       9.8825      0.00000
    522       9.8886      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2952      2.00000
      2     -36.2535      2.00000
      3     -36.2250      2.00000
      4     -36.1795      2.00000
      5     -36.1330      2.00000
      6     -36.1328      2.00000
      7     -36.1195      2.00000
      8     -36.0195      2.00000
      9     -35.9809      2.00000
     10     -35.9240      2.00000
     11     -35.8433      2.00000
     12     -35.8261      2.00000
     13     -35.8167      2.00000
     14     -35.8072      2.00000
     15     -35.7651      2.00000
     16     -35.7353      2.00000
     17     -35.7061      2.00000
     18     -35.7010      2.00000
     19     -35.6959      2.00000
     20     -35.6916      2.00000
     21     -35.6465      2.00000
     22     -35.5635      2.00000
     23     -35.5585      2.00000
     24     -35.5508      2.00000
     25     -35.5153      2.00000
     26     -35.5069      2.00000
     27     -35.5000      2.00000
     28     -35.4475      2.00000
     29     -35.4429      2.00000
     30     -35.4359      2.00000
     31     -19.2737      2.00000
     32     -18.6635      2.00000
     33     -18.5191      2.00000
     34     -18.4673      2.00000
     35     -18.3890      2.00000
     36     -18.3346      2.00000
     37     -18.3183      2.00000
     38     -18.2691      2.00000
     39     -18.2281      2.00000
     40     -18.1900      2.00000
     41     -18.1189      2.00000
     42     -18.0960      2.00000
     43     -18.0582      2.00000
     44     -18.0376      2.00000
     45     -18.0103      2.00000
     46     -17.9990      2.00000
     47     -17.9749      2.00000
     48     -17.9096      2.00000
     49     -17.8576      2.00000
     50     -17.6332      2.00000
     51     -17.6103      2.00000
     52     -17.5393      2.00000
     53     -17.4775      2.00000
     54     -17.4629      2.00000
     55     -17.4520      2.00000
     56     -17.4272      2.00000
     57     -17.3894      2.00000
     58     -17.3638      2.00000
     59     -17.3362      2.00000
     60     -17.3211      2.00000
     61     -17.3076      2.00000
     62     -17.2981      2.00000
     63     -17.2844      2.00000
     64     -17.2565      2.00000
     65     -17.2398      2.00000
     66     -17.2154      2.00000
     67     -17.2075      2.00000
     68     -17.1909      2.00000
     69     -17.1868      2.00000
     70     -17.1722      2.00000
     71     -17.1644      2.00000
     72     -17.1486      2.00000
     73     -17.1238      2.00000
     74     -17.1101      2.00000
     75     -17.0972      2.00000
     76     -17.0932      2.00000
     77     -17.0780      2.00000
     78     -17.0646      2.00000
     79     -17.0594      2.00000
     80     -17.0472      2.00000
     81     -17.0368      2.00000
     82     -17.0233      2.00000
     83     -17.0194      2.00000
     84     -17.0134      2.00000
     85     -16.9883      2.00000
     86     -16.9769      2.00000
     87     -16.9746      2.00000
     88     -16.9592      2.00000
     89     -16.9521      2.00000
     90     -16.9383      2.00000
     91     -16.9356      2.00000
     92     -16.9256      2.00000
     93     -16.9137      2.00000
     94     -16.8922      2.00000
     95     -16.8886      2.00000
     96     -16.8815      2.00000
     97     -16.8709      2.00000
     98     -16.8585      2.00000
     99     -16.8554      2.00000
    100     -16.8421      2.00000
    101     -16.8273      2.00000
    102     -16.8165      2.00000
    103     -16.8113      2.00000
    104     -16.8005      2.00000
    105     -16.7906      2.00000
    106     -16.7795      2.00000
    107     -16.7695      2.00000
    108     -16.7667      2.00000
    109     -16.7529      2.00000
    110     -16.7438      2.00000
    111     -16.7400      2.00000
    112     -16.7258      2.00000
    113     -16.7204      2.00000
    114     -16.7089      2.00000
    115     -16.7033      2.00000
    116     -16.7002      2.00000
    117     -16.6895      2.00000
    118     -16.6779      2.00000
    119     -16.6634      2.00000
    120     -16.6400      2.00000
    121     -16.6307      2.00000
    122     -16.6225      2.00000
    123     -16.6065      2.00000
    124     -16.5903      2.00000
    125     -16.5900      2.00000
    126     -16.5837      2.00000
    127     -16.5775      2.00000
    128     -16.5624      2.00000
    129     -16.5509      2.00000
    130     -16.5489      2.00000
    131     -16.5367      2.00000
    132     -16.5003      2.00000
    133     -16.4757      2.00000
    134     -16.4500      2.00000
    135     -16.4387      2.00000
    136     -16.4125      2.00000
    137     -16.3995      2.00000
    138     -16.3710      2.00000
    139     -16.3476      2.00000
    140     -15.7464      2.00000
    141     -15.6838      2.00000
    142     -15.6462      2.00000
    143     -15.6145      2.00000
    144     -15.5404      2.00000
    145     -15.4959      2.00000
    146     -15.4788      2.00000
    147     -15.4558      2.00000
    148     -15.4335      2.00000
    149     -15.4051      2.00000
    150     -15.3726      2.00000
    151     -15.3710      2.00000
    152     -15.3589      2.00000
    153     -15.3443      2.00000
    154     -15.3288      2.00000
    155     -15.3121      2.00000
    156     -15.2975      2.00000
    157     -15.2858      2.00000
    158     -15.2472      2.00000
    159     -15.2310      2.00000
    160     -15.2205      2.00000
    161     -15.2109      2.00000
    162     -15.1980      2.00000
    163     -15.1891      2.00000
    164     -15.1814      2.00000
    165     -15.1771      2.00000
    166     -15.1678      2.00000
    167     -15.1493      2.00000
    168     -15.1403      2.00000
    169     -15.1214      2.00000
    170     -15.0968      2.00000
    171     -15.0786      2.00000
    172     -15.0745      2.00000
    173     -15.0560      2.00000
    174     -15.0457      2.00000
    175     -15.0360      2.00000
    176     -15.0169      2.00000
    177     -15.0067      2.00000
    178     -14.9859      2.00000
    179     -14.9769      2.00000
    180     -14.9575      2.00000
    181     -14.9315      2.00000
    182     -14.9196      2.00000
    183     -14.9152      2.00000
    184     -14.8978      2.00000
    185     -14.8868      2.00000
    186     -14.8695      2.00000
    187     -14.8566      2.00000
    188     -14.8454      2.00000
    189     -14.8274      2.00000
    190     -14.7996      2.00000
    191     -14.7755      2.00000
    192     -14.7619      2.00000
    193     -14.7414      2.00000
    194     -14.7220      2.00000
    195     -14.6974      2.00000
    196     -14.5790      2.00000
    197     -14.5254      2.00000
    198     -14.4599      2.00000
    199      -7.1013      2.00000
    200      -5.4195      2.00000
    201      -5.3011      2.00000
    202      -5.2156      2.00000
    203      -5.0982      2.00000
    204      -5.0693      2.00000
    205      -5.0037      2.00000
    206      -4.9787      2.00000
    207      -4.9631      2.00000
    208      -4.9317      2.00000
    209      -4.8833      2.00000
    210      -4.8035      2.00000
    211      -4.7942      2.00000
    212      -4.7508      2.00000
    213      -4.7032      2.00000
    214      -4.6797      2.00000
    215      -4.6617      2.00000
    216      -4.6066      2.00000
    217      -4.5394      2.00000
    218      -3.7687      2.00000
    219      -3.4226      2.00000
    220      -3.3941      2.00000
    221      -3.2751      2.00000
    222      -3.1979      2.00000
    223      -3.1363      2.00000
    224      -3.1113      2.00000
    225      -3.0952      2.00000
    226      -3.0729      2.00000
    227      -3.0549      2.00000
    228      -3.0135      2.00000
    229      -2.9861      2.00000
    230      -2.9642      2.00000
    231      -2.9582      2.00000
    232      -2.9283      2.00000
    233      -2.9251      2.00000
    234      -2.9012      2.00000
    235      -2.8598      2.00000
    236      -2.8054      2.00000
    237      -2.7901      2.00000
    238      -2.7757      2.00000
    239      -2.7724      2.00000
    240      -2.7564      2.00000
    241      -2.7366      2.00000
    242      -2.7318      2.00000
    243      -2.7193      2.00000
    244      -2.6999      2.00000
    245      -2.6849      2.00000
    246      -2.6694      2.00000
    247      -2.6522      2.00000
    248      -2.6359      2.00000
    249      -2.6278      2.00000
    250      -2.5919      2.00000
    251      -2.5897      2.00000
    252      -2.5754      2.00000
    253      -2.5610      2.00000
    254      -2.5395      2.00000
    255      -2.5157      2.00000
    256      -2.4942      2.00000
    257      -2.4834      2.00000
    258      -2.4561      2.00000
    259      -2.4456      2.00000
    260      -2.4014      2.00000
    261      -2.3829      2.00000
    262      -2.3720      2.00000
    263      -2.3449      2.00000
    264      -2.3341      2.00000
    265      -2.2830      2.00000
    266      -2.2698      2.00000
    267      -2.2378      2.00000
    268      -2.2228      2.00000
    269      -2.1998      2.00000
    270      -2.1759      2.00000
    271      -2.1646      2.00000
    272      -2.1436      2.00000
    273      -2.1208      2.00000
    274      -2.0913      2.00000
    275      -2.0527      2.00000
    276      -1.9739      2.00000
    277      -1.7820      2.00000
    278      -1.6549      2.00000
    279      -1.2010      2.00000
    280      -1.1429      2.00000
    281      -1.0756      2.00000
    282      -1.0590      2.00000
    283      -0.9783      2.00000
    284      -0.9728      2.00000
    285      -0.9480      2.00000
    286      -0.8613      2.00000
    287      -0.8408      2.00000
    288      -0.8233      2.00000
    289      -0.7951      2.00000
    290      -0.7773      2.00000
    291      -0.7497      2.00000
    292      -0.7355      2.00000
    293      -0.7214      2.00000
    294      -0.7045      2.00000
    295      -0.6916      2.00000
    296      -0.6713      2.00000
    297      -0.6552      2.00000
    298      -0.6403      2.00000
    299      -0.6122      2.00000
    300      -0.6062      2.00000
    301      -0.5961      2.00000
    302      -0.5639      2.00000
    303      -0.5498      2.00000
    304      -0.5399      2.00000
    305      -0.5003      2.00000
    306      -0.4905      2.00000
    307      -0.4686      2.00000
    308      -0.4558      2.00000
    309      -0.4392      2.00000
    310      -0.4236      2.00000
    311      -0.3933      2.00000
    312      -0.3709      2.00000
    313      -0.3639      2.00000
    314      -0.3565      2.00000
    315      -0.3425      2.00000
    316      -0.3329      2.00000
    317      -0.3052      2.00000
    318      -0.2997      2.00000
    319      -0.2900      2.00000
    320      -0.2844      2.00000
    321      -0.2607      2.00000
    322      -0.2356      2.00000
    323      -0.2252      2.00000
    324      -0.2241      2.00000
    325      -0.2108      2.00000
    326      -0.1946      2.00000
    327      -0.1767      2.00000
    328      -0.1501      2.00000
    329      -0.1468      2.00000
    330      -0.1275      2.00000
    331      -0.1187      2.00000
    332      -0.1095      2.00000
    333      -0.0703      2.00000
    334      -0.0611      2.00000
    335      -0.0464      2.00000
    336      -0.0053      2.00000
    337       0.0124      2.00000
    338       0.0155      2.00000
    339       0.0421      2.00000
    340       0.0481      2.00000
    341       0.0645      2.00000
    342       0.0875      2.00000
    343       0.0977      2.00000
    344       0.1235      2.00000
    345       0.1583      2.00000
    346       0.1722      2.00000
    347       0.2008      2.00000
    348       0.2201      2.00000
    349       0.2318      2.00000
    350       0.2444      2.00000
    351       0.2554      2.00000
    352       0.2819      2.00000
    353       0.3025      2.00000
    354       0.3337      2.00000
    355       0.3455      2.00000
    356       0.3754      2.00000
    357       0.4123      2.00000
    358       0.4255      2.00000
    359       0.4583      2.00000
    360       0.4726      2.00000
    361       0.4882      2.00000
    362       0.5292      2.00000
    363       0.5511      2.00000
    364       0.5638      2.00000
    365       0.6459      2.00000
    366       0.6779      2.00000
    367       0.6967      2.00000
    368       0.7171      2.00000
    369       0.7336      2.00000
    370       0.7982      2.00000
    371       0.8618      2.00000
    372       0.8984      2.00000
    373       0.9465      2.00000
    374       0.9734      2.00000
    375       0.9964      2.00000
    376       1.0318      2.00000
    377       1.0678      2.00000
    378       1.0857      2.00000
    379       1.1024      2.00000
    380       1.1121      2.00000
    381       1.1292      2.00000
    382       1.1597      2.00000
    383       1.1669      2.00000
    384       1.1684      2.00000
    385       1.2131      2.00000
    386       1.2244      2.00000
    387       1.2356      2.00000
    388       1.2500      2.00000
    389       1.2538      2.00000
    390       1.2627      2.00000
    391       1.2891      2.00000
    392       1.2943      2.00000
    393       1.3088      2.00000
    394       1.3151      2.00000
    395       1.3352      2.00000
    396       1.3550      2.00000
    397       1.3659      2.00000
    398       1.3923      2.00000
    399       1.3979      2.00000
    400       1.4157      2.00000
    401       1.4334      2.00000
    402       1.4406      2.00000
    403       1.4611      2.00000
    404       1.4718      2.00000
    405       1.4744      2.00000
    406       1.4900      2.00000
    407       1.5025      2.00000
    408       1.5109      2.00000
    409       1.5154      2.00000
    410       1.5390      2.00000
    411       1.5536      2.00000
    412       1.5694      2.00000
    413       1.5913      2.00000
    414       1.6008      2.00000
    415       1.6168      2.00000
    416       1.6236      2.00000
    417       1.6446      2.00000
    418       1.6550      2.00000
    419       1.6892      2.00000
    420       1.7046      2.00000
    421       1.7163      2.00000
    422       1.7380      2.00000
    423       1.7639      2.00000
    424       1.7779      2.00000
    425       1.7924      2.00000
    426       1.8094      2.00000
    427       1.8339      2.00000
    428       1.8785      2.00000
    429       1.9300      2.00000
    430       1.9615      2.00000
    431       1.9926      2.00000
    432       2.0398      2.00000
    433       7.1731      0.00000
    434       7.9185      0.00000
    435       7.9805      0.00000
    436       8.0716      0.00000
    437       8.1061      0.00000
    438       8.1784      0.00000
    439       8.2435      0.00000
    440       8.2929      0.00000
    441       8.3804      0.00000
    442       8.4591      0.00000
    443       8.4793      0.00000
    444       8.4980      0.00000
    445       8.5405      0.00000
    446       8.5658      0.00000
    447       8.5938      0.00000
    448       8.6029      0.00000
    449       8.6487      0.00000
    450       8.6853      0.00000
    451       8.7091      0.00000
    452       8.7282      0.00000
    453       8.7560      0.00000
    454       8.7981      0.00000
    455       8.8190      0.00000
    456       8.8301      0.00000
    457       8.8607      0.00000
    458       8.8784      0.00000
    459       8.9001      0.00000
    460       8.9102      0.00000
    461       8.9428      0.00000
    462       8.9745      0.00000
    463       9.0007      0.00000
    464       9.0140      0.00000
    465       9.0230      0.00000
    466       9.0302      0.00000
    467       9.0873      0.00000
    468       9.0904      0.00000
    469       9.1157      0.00000
    470       9.1289      0.00000
    471       9.1480      0.00000
    472       9.1669      0.00000
    473       9.1800      0.00000
    474       9.1975      0.00000
    475       9.2017      0.00000
    476       9.2180      0.00000
    477       9.2280      0.00000
    478       9.2567      0.00000
    479       9.2649      0.00000
    480       9.2729      0.00000
    481       9.2910      0.00000
    482       9.3120      0.00000
    483       9.3191      0.00000
    484       9.3352      0.00000
    485       9.3606      0.00000
    486       9.3674      0.00000
    487       9.3830      0.00000
    488       9.3976      0.00000
    489       9.4005      0.00000
    490       9.4099      0.00000
    491       9.4184      0.00000
    492       9.4422      0.00000
    493       9.4580      0.00000
    494       9.4657      0.00000
    495       9.4861      0.00000
    496       9.5164      0.00000
    497       9.5227      0.00000
    498       9.5401      0.00000
    499       9.5460      0.00000
    500       9.5617      0.00000
    501       9.5721      0.00000
    502       9.5912      0.00000
    503       9.6046      0.00000
    504       9.6087      0.00000
    505       9.6146      0.00000
    506       9.6411      0.00000
    507       9.6495      0.00000
    508       9.6685      0.00000
    509       9.6781      0.00000
    510       9.6884      0.00000
    511       9.7020      0.00000
    512       9.7142      0.00000
    513       9.7267      0.00000
    514       9.7322      0.00000
    515       9.7652      0.00000
    516       9.7723      0.00000
    517       9.7985      0.00000
    518       9.8188      0.00000
    519       9.8249      0.00000
    520       9.8312      0.00000
    521       9.8476      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2952      2.00000
      2     -36.2535      2.00000
      3     -36.2250      2.00000
      4     -36.1795      2.00000
      5     -36.1330      2.00000
      6     -36.1328      2.00000
      7     -36.1195      2.00000
      8     -36.0195      2.00000
      9     -35.9809      2.00000
     10     -35.9240      2.00000
     11     -35.8433      2.00000
     12     -35.8261      2.00000
     13     -35.8167      2.00000
     14     -35.8072      2.00000
     15     -35.7651      2.00000
     16     -35.7353      2.00000
     17     -35.7061      2.00000
     18     -35.7010      2.00000
     19     -35.6959      2.00000
     20     -35.6916      2.00000
     21     -35.6465      2.00000
     22     -35.5635      2.00000
     23     -35.5585      2.00000
     24     -35.5508      2.00000
     25     -35.5153      2.00000
     26     -35.5069      2.00000
     27     -35.5000      2.00000
     28     -35.4475      2.00000
     29     -35.4429      2.00000
     30     -35.4359      2.00000
     31     -19.2728      2.00000
     32     -18.6577      2.00000
     33     -18.5484      2.00000
     34     -18.4467      2.00000
     35     -18.3751      2.00000
     36     -18.3431      2.00000
     37     -18.3364      2.00000
     38     -18.2526      2.00000
     39     -18.2304      2.00000
     40     -18.1909      2.00000
     41     -18.1265      2.00000
     42     -18.0962      2.00000
     43     -18.0500      2.00000
     44     -18.0308      2.00000
     45     -18.0114      2.00000
     46     -17.9950      2.00000
     47     -17.9786      2.00000
     48     -17.9211      2.00000
     49     -17.8527      2.00000
     50     -17.6241      2.00000
     51     -17.6067      2.00000
     52     -17.5414      2.00000
     53     -17.4710      2.00000
     54     -17.4654      2.00000
     55     -17.4426      2.00000
     56     -17.4293      2.00000
     57     -17.3900      2.00000
     58     -17.3754      2.00000
     59     -17.3386      2.00000
     60     -17.3215      2.00000
     61     -17.3105      2.00000
     62     -17.3042      2.00000
     63     -17.2732      2.00000
     64     -17.2571      2.00000
     65     -17.2426      2.00000
     66     -17.2217      2.00000
     67     -17.2036      2.00000
     68     -17.1978      2.00000
     69     -17.1895      2.00000
     70     -17.1828      2.00000
     71     -17.1663      2.00000
     72     -17.1342      2.00000
     73     -17.1180      2.00000
     74     -17.1015      2.00000
     75     -17.0965      2.00000
     76     -17.0902      2.00000
     77     -17.0782      2.00000
     78     -17.0680      2.00000
     79     -17.0616      2.00000
     80     -17.0501      2.00000
     81     -17.0403      2.00000
     82     -17.0226      2.00000
     83     -17.0124      2.00000
     84     -17.0084      2.00000
     85     -16.9903      2.00000
     86     -16.9816      2.00000
     87     -16.9793      2.00000
     88     -16.9694      2.00000
     89     -16.9566      2.00000
     90     -16.9536      2.00000
     91     -16.9368      2.00000
     92     -16.9281      2.00000
     93     -16.9022      2.00000
     94     -16.8868      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8675      2.00000
     98     -16.8584      2.00000
     99     -16.8474      2.00000
    100     -16.8385      2.00000
    101     -16.8290      2.00000
    102     -16.8164      2.00000
    103     -16.8052      2.00000
    104     -16.8010      2.00000
    105     -16.7928      2.00000
    106     -16.7835      2.00000
    107     -16.7789      2.00000
    108     -16.7641      2.00000
    109     -16.7562      2.00000
    110     -16.7548      2.00000
    111     -16.7443      2.00000
    112     -16.7351      2.00000
    113     -16.7153      2.00000
    114     -16.7068      2.00000
    115     -16.7045      2.00000
    116     -16.6995      2.00000
    117     -16.6879      2.00000
    118     -16.6704      2.00000
    119     -16.6609      2.00000
    120     -16.6378      2.00000
    121     -16.6294      2.00000
    122     -16.6231      2.00000
    123     -16.6065      2.00000
    124     -16.5928      2.00000
    125     -16.5866      2.00000
    126     -16.5822      2.00000
    127     -16.5763      2.00000
    128     -16.5611      2.00000
    129     -16.5527      2.00000
    130     -16.5477      2.00000
    131     -16.5349      2.00000
    132     -16.4990      2.00000
    133     -16.4767      2.00000
    134     -16.4534      2.00000
    135     -16.4394      2.00000
    136     -16.4089      2.00000
    137     -16.3997      2.00000
    138     -16.3752      2.00000
    139     -16.3448      2.00000
    140     -15.7289      2.00000
    141     -15.6880      2.00000
    142     -15.6280      2.00000
    143     -15.6254      2.00000
    144     -15.5412      2.00000
    145     -15.5024      2.00000
    146     -15.4945      2.00000
    147     -15.4518      2.00000
    148     -15.4245      2.00000
    149     -15.4038      2.00000
    150     -15.3831      2.00000
    151     -15.3728      2.00000
    152     -15.3607      2.00000
    153     -15.3470      2.00000
    154     -15.3308      2.00000
    155     -15.3184      2.00000
    156     -15.2917      2.00000
    157     -15.2826      2.00000
    158     -15.2490      2.00000
    159     -15.2389      2.00000
    160     -15.2201      2.00000
    161     -15.2018      2.00000
    162     -15.1954      2.00000
    163     -15.1852      2.00000
    164     -15.1830      2.00000
    165     -15.1771      2.00000
    166     -15.1641      2.00000
    167     -15.1551      2.00000
    168     -15.1400      2.00000
    169     -15.1151      2.00000
    170     -15.1027      2.00000
    171     -15.0888      2.00000
    172     -15.0732      2.00000
    173     -15.0565      2.00000
    174     -15.0473      2.00000
    175     -15.0325      2.00000
    176     -15.0089      2.00000
    177     -14.9987      2.00000
    178     -14.9890      2.00000
    179     -14.9742      2.00000
    180     -14.9549      2.00000
    181     -14.9352      2.00000
    182     -14.9222      2.00000
    183     -14.9115      2.00000
    184     -14.8998      2.00000
    185     -14.8926      2.00000
    186     -14.8674      2.00000
    187     -14.8569      2.00000
    188     -14.8428      2.00000
    189     -14.8331      2.00000
    190     -14.7944      2.00000
    191     -14.7726      2.00000
    192     -14.7651      2.00000
    193     -14.7423      2.00000
    194     -14.7218      2.00000
    195     -14.6980      2.00000
    196     -14.5797      2.00000
    197     -14.5252      2.00000
    198     -14.4599      2.00000
    199      -7.1011      2.00000
    200      -5.3963      2.00000
    201      -5.2909      2.00000
    202      -5.2585      2.00000
    203      -5.1058      2.00000
    204      -5.0628      2.00000
    205      -5.0083      2.00000
    206      -4.9667      2.00000
    207      -4.9524      2.00000
    208      -4.9382      2.00000
    209      -4.8863      2.00000
    210      -4.8026      2.00000
    211      -4.7936      2.00000
    212      -4.7483      2.00000
    213      -4.6995      2.00000
    214      -4.6778      2.00000
    215      -4.6650      2.00000
    216      -4.6094      2.00000
    217      -4.5398      2.00000
    218      -3.6941      2.00000
    219      -3.4950      2.00000
    220      -3.3796      2.00000
    221      -3.2676      2.00000
    222      -3.2392      2.00000
    223      -3.1372      2.00000
    224      -3.1232      2.00000
    225      -3.0947      2.00000
    226      -3.0636      2.00000
    227      -3.0467      2.00000
    228      -3.0122      2.00000
    229      -2.9904      2.00000
    230      -2.9706      2.00000
    231      -2.9680      2.00000
    232      -2.9606      2.00000
    233      -2.9110      2.00000
    234      -2.8932      2.00000
    235      -2.8776      2.00000
    236      -2.8013      2.00000
    237      -2.7964      2.00000
    238      -2.7850      2.00000
    239      -2.7487      2.00000
    240      -2.7438      2.00000
    241      -2.7270      2.00000
    242      -2.7193      2.00000
    243      -2.7131      2.00000
    244      -2.7014      2.00000
    245      -2.6923      2.00000
    246      -2.6809      2.00000
    247      -2.6609      2.00000
    248      -2.6457      2.00000
    249      -2.6206      2.00000
    250      -2.6064      2.00000
    251      -2.5937      2.00000
    252      -2.5595      2.00000
    253      -2.5504      2.00000
    254      -2.5445      2.00000
    255      -2.5165      2.00000
    256      -2.4973      2.00000
    257      -2.4783      2.00000
    258      -2.4539      2.00000
    259      -2.4431      2.00000
    260      -2.3967      2.00000
    261      -2.3904      2.00000
    262      -2.3769      2.00000
    263      -2.3385      2.00000
    264      -2.3336      2.00000
    265      -2.2955      2.00000
    266      -2.2722      2.00000
    267      -2.2274      2.00000
    268      -2.2174      2.00000
    269      -2.1894      2.00000
    270      -2.1805      2.00000
    271      -2.1554      2.00000
    272      -2.1343      2.00000
    273      -2.1183      2.00000
    274      -2.0923      2.00000
    275      -2.0535      2.00000
    276      -1.9740      2.00000
    277      -1.7665      2.00000
    278      -1.6544      2.00000
    279      -1.1969      2.00000
    280      -1.1503      2.00000
    281      -1.0824      2.00000
    282      -1.0618      2.00000
    283      -0.9917      2.00000
    284      -0.9506      2.00000
    285      -0.9332      2.00000
    286      -0.8925      2.00000
    287      -0.8509      2.00000
    288      -0.8201      2.00000
    289      -0.7956      2.00000
    290      -0.7771      2.00000
    291      -0.7442      2.00000
    292      -0.7289      2.00000
    293      -0.7187      2.00000
    294      -0.7084      2.00000
    295      -0.6826      2.00000
    296      -0.6622      2.00000
    297      -0.6475      2.00000
    298      -0.6390      2.00000
    299      -0.6273      2.00000
    300      -0.6145      2.00000
    301      -0.5857      2.00000
    302      -0.5612      2.00000
    303      -0.5398      2.00000
    304      -0.5355      2.00000
    305      -0.5317      2.00000
    306      -0.4865      2.00000
    307      -0.4745      2.00000
    308      -0.4601      2.00000
    309      -0.4452      2.00000
    310      -0.4283      2.00000
    311      -0.3936      2.00000
    312      -0.3902      2.00000
    313      -0.3697      2.00000
    314      -0.3564      2.00000
    315      -0.3392      2.00000
    316      -0.3198      2.00000
    317      -0.3107      2.00000
    318      -0.2967      2.00000
    319      -0.2879      2.00000
    320      -0.2677      2.00000
    321      -0.2625      2.00000
    322      -0.2329      2.00000
    323      -0.2321      2.00000
    324      -0.2241      2.00000
    325      -0.2075      2.00000
    326      -0.2010      2.00000
    327      -0.1714      2.00000
    328      -0.1544      2.00000
    329      -0.1409      2.00000
    330      -0.1305      2.00000
    331      -0.1137      2.00000
    332      -0.0977      2.00000
    333      -0.0689      2.00000
    334      -0.0578      2.00000
    335      -0.0280      2.00000
    336      -0.0094      2.00000
    337      -0.0029      2.00000
    338       0.0134      2.00000
    339       0.0358      2.00000
    340       0.0520      2.00000
    341       0.0639      2.00000
    342       0.0757      2.00000
    343       0.0921      2.00000
    344       0.1369      2.00000
    345       0.1649      2.00000
    346       0.1712      2.00000
    347       0.1919      2.00000
    348       0.2136      2.00000
    349       0.2285      2.00000
    350       0.2532      2.00000
    351       0.2541      2.00000
    352       0.2822      2.00000
    353       0.3052      2.00000
    354       0.3326      2.00000
    355       0.3408      2.00000
    356       0.3837      2.00000
    357       0.4063      2.00000
    358       0.4252      2.00000
    359       0.4509      2.00000
    360       0.4796      2.00000
    361       0.4866      2.00000
    362       0.5179      2.00000
    363       0.5520      2.00000
    364       0.5640      2.00000
    365       0.6423      2.00000
    366       0.6772      2.00000
    367       0.6943      2.00000
    368       0.7207      2.00000
    369       0.7335      2.00000
    370       0.7975      2.00000
    371       0.8791      2.00000
    372       0.9178      2.00000
    373       0.9488      2.00000
    374       0.9783      2.00000
    375       1.0140      2.00000
    376       1.0413      2.00000
    377       1.0639      2.00000
    378       1.0877      2.00000
    379       1.0907      2.00000
    380       1.1071      2.00000
    381       1.1133      2.00000
    382       1.1506      2.00000
    383       1.1677      2.00000
    384       1.1971      2.00000
    385       1.2051      2.00000
    386       1.2080      2.00000
    387       1.2353      2.00000
    388       1.2434      2.00000
    389       1.2529      2.00000
    390       1.2638      2.00000
    391       1.2775      2.00000
    392       1.2937      2.00000
    393       1.3148      2.00000
    394       1.3305      2.00000
    395       1.3472      2.00000
    396       1.3542      2.00000
    397       1.3704      2.00000
    398       1.3842      2.00000
    399       1.4033      2.00000
    400       1.4182      2.00000
    401       1.4378      2.00000
    402       1.4428      2.00000
    403       1.4459      2.00000
    404       1.4636      2.00000
    405       1.4757      2.00000
    406       1.4947      2.00000
    407       1.4975      2.00000
    408       1.5028      2.00000
    409       1.5145      2.00000
    410       1.5237      2.00000
    411       1.5545      2.00000
    412       1.5750      2.00000
    413       1.5923      2.00000
    414       1.6073      2.00000
    415       1.6160      2.00000
    416       1.6203      2.00000
    417       1.6386      2.00000
    418       1.6685      2.00000
    419       1.6867      2.00000
    420       1.7085      2.00000
    421       1.7207      2.00000
    422       1.7376      2.00000
    423       1.7554      2.00000
    424       1.7826      2.00000
    425       1.8009      2.00000
    426       1.8110      2.00000
    427       1.8319      2.00000
    428       1.8776      2.00000
    429       1.9290      2.00000
    430       1.9621      2.00000
    431       1.9931      2.00000
    432       2.0385      2.00000
    433       7.1789      0.00000
    434       7.8650      0.00000
    435       7.9880      0.00000
    436       8.0834      0.00000
    437       8.1094      0.00000
    438       8.1591      0.00000
    439       8.2716      0.00000
    440       8.2904      0.00000
    441       8.3877      0.00000
    442       8.4565      0.00000
    443       8.4694      0.00000
    444       8.4890      0.00000
    445       8.5243      0.00000
    446       8.5762      0.00000
    447       8.6163      0.00000
    448       8.6237      0.00000
    449       8.6586      0.00000
    450       8.6873      0.00000
    451       8.7304      0.00000
    452       8.7506      0.00000
    453       8.7638      0.00000
    454       8.7855      0.00000
    455       8.8158      0.00000
    456       8.8362      0.00000
    457       8.8701      0.00000
    458       8.8861      0.00000
    459       8.9117      0.00000
    460       8.9256      0.00000
    461       8.9379      0.00000
    462       8.9573      0.00000
    463       8.9892      0.00000
    464       9.0093      0.00000
    465       9.0251      0.00000
    466       9.0310      0.00000
    467       9.0595      0.00000
    468       9.0941      0.00000
    469       9.1072      0.00000
    470       9.1368      0.00000
    471       9.1441      0.00000
    472       9.1551      0.00000
    473       9.1665      0.00000
    474       9.1913      0.00000
    475       9.1925      0.00000
    476       9.2126      0.00000
    477       9.2238      0.00000
    478       9.2355      0.00000
    479       9.2645      0.00000
    480       9.2775      0.00000
    481       9.2957      0.00000
    482       9.3037      0.00000
    483       9.3227      0.00000
    484       9.3459      0.00000
    485       9.3527      0.00000
    486       9.3556      0.00000
    487       9.3700      0.00000
    488       9.3813      0.00000
    489       9.4062      0.00000
    490       9.4209      0.00000
    491       9.4303      0.00000
    492       9.4425      0.00000
    493       9.4592      0.00000
    494       9.4824      0.00000
    495       9.5030      0.00000
    496       9.5207      0.00000
    497       9.5261      0.00000
    498       9.5363      0.00000
    499       9.5431      0.00000
    500       9.5555      0.00000
    501       9.5744      0.00000
    502       9.5853      0.00000
    503       9.5992      0.00000
    504       9.6062      0.00000
    505       9.6203      0.00000
    506       9.6331      0.00000
    507       9.6489      0.00000
    508       9.6664      0.00000
    509       9.6704      0.00000
    510       9.6874      0.00000
    511       9.6920      0.00000
    512       9.7167      0.00000
    513       9.7335      0.00000
    514       9.7399      0.00000
    515       9.7433      0.00000
    516       9.7715      0.00000
    517       9.8155      0.00000
    518       9.8168      0.00000
    519       9.8315      0.00000
    520       9.8391      0.00000
    521       9.8620      0.00000
    522       9.8684      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2952      2.00000
      2     -36.2535      2.00000
      3     -36.2250      2.00000
      4     -36.1795      2.00000
      5     -36.1330      2.00000
      6     -36.1328      2.00000
      7     -36.1195      2.00000
      8     -36.0195      2.00000
      9     -35.9809      2.00000
     10     -35.9240      2.00000
     11     -35.8433      2.00000
     12     -35.8261      2.00000
     13     -35.8167      2.00000
     14     -35.8072      2.00000
     15     -35.7651      2.00000
     16     -35.7353      2.00000
     17     -35.7061      2.00000
     18     -35.7010      2.00000
     19     -35.6959      2.00000
     20     -35.6916      2.00000
     21     -35.6465      2.00000
     22     -35.5635      2.00000
     23     -35.5585      2.00000
     24     -35.5508      2.00000
     25     -35.5153      2.00000
     26     -35.5069      2.00000
     27     -35.5000      2.00000
     28     -35.4475      2.00000
     29     -35.4429      2.00000
     30     -35.4359      2.00000
     31     -19.2711      2.00000
     32     -18.6505      2.00000
     33     -18.5551      2.00000
     34     -18.4496      2.00000
     35     -18.3930      2.00000
     36     -18.3442      2.00000
     37     -18.3020      2.00000
     38     -18.2740      2.00000
     39     -18.2139      2.00000
     40     -18.2058      2.00000
     41     -18.1307      2.00000
     42     -18.0949      2.00000
     43     -18.0385      2.00000
     44     -18.0314      2.00000
     45     -18.0165      2.00000
     46     -18.0046      2.00000
     47     -17.9806      2.00000
     48     -17.9166      2.00000
     49     -17.8530      2.00000
     50     -17.6416      2.00000
     51     -17.5901      2.00000
     52     -17.4968      2.00000
     53     -17.4707      2.00000
     54     -17.4647      2.00000
     55     -17.4555      2.00000
     56     -17.4413      2.00000
     57     -17.3867      2.00000
     58     -17.3738      2.00000
     59     -17.3450      2.00000
     60     -17.3285      2.00000
     61     -17.3190      2.00000
     62     -17.2964      2.00000
     63     -17.2834      2.00000
     64     -17.2494      2.00000
     65     -17.2317      2.00000
     66     -17.2194      2.00000
     67     -17.2105      2.00000
     68     -17.1925      2.00000
     69     -17.1869      2.00000
     70     -17.1698      2.00000
     71     -17.1638      2.00000
     72     -17.1556      2.00000
     73     -17.1320      2.00000
     74     -17.1261      2.00000
     75     -17.1008      2.00000
     76     -17.0903      2.00000
     77     -17.0730      2.00000
     78     -17.0605      2.00000
     79     -17.0594      2.00000
     80     -17.0405      2.00000
     81     -17.0318      2.00000
     82     -17.0197      2.00000
     83     -17.0193      2.00000
     84     -16.9958      2.00000
     85     -16.9850      2.00000
     86     -16.9774      2.00000
     87     -16.9746      2.00000
     88     -16.9687      2.00000
     89     -16.9512      2.00000
     90     -16.9466      2.00000
     91     -16.9367      2.00000
     92     -16.9235      2.00000
     93     -16.9179      2.00000
     94     -16.9115      2.00000
     95     -16.8864      2.00000
     96     -16.8780      2.00000
     97     -16.8688      2.00000
     98     -16.8576      2.00000
     99     -16.8473      2.00000
    100     -16.8370      2.00000
    101     -16.8354      2.00000
    102     -16.8154      2.00000
    103     -16.8108      2.00000
    104     -16.7978      2.00000
    105     -16.7838      2.00000
    106     -16.7810      2.00000
    107     -16.7744      2.00000
    108     -16.7690      2.00000
    109     -16.7530      2.00000
    110     -16.7501      2.00000
    111     -16.7381      2.00000
    112     -16.7350      2.00000
    113     -16.7190      2.00000
    114     -16.7087      2.00000
    115     -16.7054      2.00000
    116     -16.6958      2.00000
    117     -16.6821      2.00000
    118     -16.6737      2.00000
    119     -16.6643      2.00000
    120     -16.6423      2.00000
    121     -16.6282      2.00000
    122     -16.6240      2.00000
    123     -16.6066      2.00000
    124     -16.5950      2.00000
    125     -16.5909      2.00000
    126     -16.5827      2.00000
    127     -16.5752      2.00000
    128     -16.5617      2.00000
    129     -16.5510      2.00000
    130     -16.5489      2.00000
    131     -16.5357      2.00000
    132     -16.4985      2.00000
    133     -16.4764      2.00000
    134     -16.4498      2.00000
    135     -16.4385      2.00000
    136     -16.4091      2.00000
    137     -16.4016      2.00000
    138     -16.3733      2.00000
    139     -16.3460      2.00000
    140     -15.7458      2.00000
    141     -15.6774      2.00000
    142     -15.6427      2.00000
    143     -15.5954      2.00000
    144     -15.5437      2.00000
    145     -15.4936      2.00000
    146     -15.4866      2.00000
    147     -15.4514      2.00000
    148     -15.4472      2.00000
    149     -15.4047      2.00000
    150     -15.3907      2.00000
    151     -15.3777      2.00000
    152     -15.3426      2.00000
    153     -15.3393      2.00000
    154     -15.3195      2.00000
    155     -15.3167      2.00000
    156     -15.3062      2.00000
    157     -15.2831      2.00000
    158     -15.2467      2.00000
    159     -15.2344      2.00000
    160     -15.2177      2.00000
    161     -15.2138      2.00000
    162     -15.2006      2.00000
    163     -15.1910      2.00000
    164     -15.1768      2.00000
    165     -15.1746      2.00000
    166     -15.1681      2.00000
    167     -15.1575      2.00000
    168     -15.1359      2.00000
    169     -15.1094      2.00000
    170     -15.0977      2.00000
    171     -15.0891      2.00000
    172     -15.0774      2.00000
    173     -15.0526      2.00000
    174     -15.0481      2.00000
    175     -15.0399      2.00000
    176     -15.0102      2.00000
    177     -15.0005      2.00000
    178     -14.9872      2.00000
    179     -14.9778      2.00000
    180     -14.9540      2.00000
    181     -14.9356      2.00000
    182     -14.9204      2.00000
    183     -14.9111      2.00000
    184     -14.8956      2.00000
    185     -14.8894      2.00000
    186     -14.8703      2.00000
    187     -14.8569      2.00000
    188     -14.8435      2.00000
    189     -14.8293      2.00000
    190     -14.7987      2.00000
    191     -14.7738      2.00000
    192     -14.7632      2.00000
    193     -14.7441      2.00000
    194     -14.7226      2.00000
    195     -14.7028      2.00000
    196     -14.5798      2.00000
    197     -14.5250      2.00000
    198     -14.4602      2.00000
    199      -7.1011      2.00000
    200      -5.4064      2.00000
    201      -5.3149      2.00000
    202      -5.2126      2.00000
    203      -5.1034      2.00000
    204      -5.0670      2.00000
    205      -4.9953      2.00000
    206      -4.9754      2.00000
    207      -4.9636      2.00000
    208      -4.9347      2.00000
    209      -4.8845      2.00000
    210      -4.8017      2.00000
    211      -4.7904      2.00000
    212      -4.7541      2.00000
    213      -4.7056      2.00000
    214      -4.6795      2.00000
    215      -4.6609      2.00000
    216      -4.6051      2.00000
    217      -4.5398      2.00000
    218      -3.6737      2.00000
    219      -3.4966      2.00000
    220      -3.3755      2.00000
    221      -3.2523      2.00000
    222      -3.2313      2.00000
    223      -3.1327      2.00000
    224      -3.1168      2.00000
    225      -3.0844      2.00000
    226      -3.0674      2.00000
    227      -3.0418      2.00000
    228      -3.0113      2.00000
    229      -2.9875      2.00000
    230      -2.9677      2.00000
    231      -2.9633      2.00000
    232      -2.9440      2.00000
    233      -2.9273      2.00000
    234      -2.8947      2.00000
    235      -2.8691      2.00000
    236      -2.8452      2.00000
    237      -2.8013      2.00000
    238      -2.7861      2.00000
    239      -2.7640      2.00000
    240      -2.7427      2.00000
    241      -2.7358      2.00000
    242      -2.7350      2.00000
    243      -2.7201      2.00000
    244      -2.7109      2.00000
    245      -2.6849      2.00000
    246      -2.6672      2.00000
    247      -2.6562      2.00000
    248      -2.6295      2.00000
    249      -2.6271      2.00000
    250      -2.6016      2.00000
    251      -2.5928      2.00000
    252      -2.5627      2.00000
    253      -2.5546      2.00000
    254      -2.5508      2.00000
    255      -2.5156      2.00000
    256      -2.4985      2.00000
    257      -2.4768      2.00000
    258      -2.4434      2.00000
    259      -2.4228      2.00000
    260      -2.4076      2.00000
    261      -2.3938      2.00000
    262      -2.3829      2.00000
    263      -2.3463      2.00000
    264      -2.3332      2.00000
    265      -2.2923      2.00000
    266      -2.2728      2.00000
    267      -2.2560      2.00000
    268      -2.2265      2.00000
    269      -2.2073      2.00000
    270      -2.1786      2.00000
    271      -2.1681      2.00000
    272      -2.1456      2.00000
    273      -2.1200      2.00000
    274      -2.0882      2.00000
    275      -2.0397      2.00000
    276      -1.9766      2.00000
    277      -1.7918      2.00000
    278      -1.6560      2.00000
    279      -1.2133      2.00000
    280      -1.1306      2.00000
    281      -1.0498      2.00000
    282      -1.0482      2.00000
    283      -0.9970      2.00000
    284      -0.9620      2.00000
    285      -0.9484      2.00000
    286      -0.8691      2.00000
    287      -0.8501      2.00000
    288      -0.8071      2.00000
    289      -0.7953      2.00000
    290      -0.7782      2.00000
    291      -0.7604      2.00000
    292      -0.7344      2.00000
    293      -0.7149      2.00000
    294      -0.7018      2.00000
    295      -0.6963      2.00000
    296      -0.6762      2.00000
    297      -0.6632      2.00000
    298      -0.6295      2.00000
    299      -0.6223      2.00000
    300      -0.6172      2.00000
    301      -0.6064      2.00000
    302      -0.5598      2.00000
    303      -0.5465      2.00000
    304      -0.5356      2.00000
    305      -0.5216      2.00000
    306      -0.4914      2.00000
    307      -0.4598      2.00000
    308      -0.4476      2.00000
    309      -0.4371      2.00000
    310      -0.4243      2.00000
    311      -0.3854      2.00000
    312      -0.3759      2.00000
    313      -0.3648      2.00000
    314      -0.3472      2.00000
    315      -0.3403      2.00000
    316      -0.3136      2.00000
    317      -0.3060      2.00000
    318      -0.2997      2.00000
    319      -0.2864      2.00000
    320      -0.2774      2.00000
    321      -0.2668      2.00000
    322      -0.2345      2.00000
    323      -0.2259      2.00000
    324      -0.2136      2.00000
    325      -0.2056      2.00000
    326      -0.1937      2.00000
    327      -0.1784      2.00000
    328      -0.1582      2.00000
    329      -0.1383      2.00000
    330      -0.1291      2.00000
    331      -0.1154      2.00000
    332      -0.1112      2.00000
    333      -0.0876      2.00000
    334      -0.0617      2.00000
    335      -0.0396      2.00000
    336      -0.0047      2.00000
    337       0.0037      2.00000
    338       0.0174      2.00000
    339       0.0497      2.00000
    340       0.0569      2.00000
    341       0.0680      2.00000
    342       0.0875      2.00000
    343       0.1003      2.00000
    344       0.1305      2.00000
    345       0.1532      2.00000
    346       0.1790      2.00000
    347       0.2079      2.00000
    348       0.2155      2.00000
    349       0.2194      2.00000
    350       0.2461      2.00000
    351       0.2568      2.00000
    352       0.2828      2.00000
    353       0.3025      2.00000
    354       0.3366      2.00000
    355       0.3459      2.00000
    356       0.3821      2.00000
    357       0.4107      2.00000
    358       0.4172      2.00000
    359       0.4478      2.00000
    360       0.4766      2.00000
    361       0.4947      2.00000
    362       0.5258      2.00000
    363       0.5481      2.00000
    364       0.5602      2.00000
    365       0.6442      2.00000
    366       0.6743      2.00000
    367       0.6968      2.00000
    368       0.7120      2.00000
    369       0.7206      2.00000
    370       0.8635      2.00000
    371       0.8803      2.00000
    372       0.9132      2.00000
    373       0.9493      2.00000
    374       0.9912      2.00000
    375       1.0144      2.00000
    376       1.0199      2.00000
    377       1.0616      2.00000
    378       1.0684      2.00000
    379       1.0773      2.00000
    380       1.1143      2.00000
    381       1.1235      2.00000
    382       1.1377      2.00000
    383       1.1702      2.00000
    384       1.1859      2.00000
    385       1.2107      2.00000
    386       1.2183      2.00000
    387       1.2306      2.00000
    388       1.2408      2.00000
    389       1.2493      2.00000
    390       1.2650      2.00000
    391       1.2798      2.00000
    392       1.2908      2.00000
    393       1.3089      2.00000
    394       1.3318      2.00000
    395       1.3499      2.00000
    396       1.3635      2.00000
    397       1.3722      2.00000
    398       1.3931      2.00000
    399       1.4065      2.00000
    400       1.4070      2.00000
    401       1.4173      2.00000
    402       1.4340      2.00000
    403       1.4365      2.00000
    404       1.4573      2.00000
    405       1.4746      2.00000
    406       1.4823      2.00000
    407       1.4974      2.00000
    408       1.5104      2.00000
    409       1.5240      2.00000
    410       1.5477      2.00000
    411       1.5550      2.00000
    412       1.5694      2.00000
    413       1.5986      2.00000
    414       1.6034      2.00000
    415       1.6144      2.00000
    416       1.6175      2.00000
    417       1.6538      2.00000
    418       1.6554      2.00000
    419       1.6893      2.00000
    420       1.7066      2.00000
    421       1.7158      2.00000
    422       1.7346      2.00000
    423       1.7616      2.00000
    424       1.7785      2.00000
    425       1.7996      2.00000
    426       1.8106      2.00000
    427       1.8339      2.00000
    428       1.8777      2.00000
    429       1.9303      2.00000
    430       1.9647      2.00000
    431       1.9917      2.00000
    432       2.0379      2.00000
    433       7.1251      0.00000
    434       7.9253      0.00000
    435       7.9653      0.00000
    436       8.0642      0.00000
    437       8.1017      0.00000
    438       8.1494      0.00000
    439       8.2834      0.00000
    440       8.3182      0.00000
    441       8.3934      0.00000
    442       8.4713      0.00000
    443       8.4928      0.00000
    444       8.5109      0.00000
    445       8.5494      0.00000
    446       8.5727      0.00000
    447       8.5907      0.00000
    448       8.6163      0.00000
    449       8.6478      0.00000
    450       8.6694      0.00000
    451       8.6796      0.00000
    452       8.7288      0.00000
    453       8.7469      0.00000
    454       8.7985      0.00000
    455       8.8236      0.00000
    456       8.8338      0.00000
    457       8.8613      0.00000
    458       8.8775      0.00000
    459       8.9021      0.00000
    460       8.9349      0.00000
    461       8.9587      0.00000
    462       8.9777      0.00000
    463       9.0048      0.00000
    464       9.0052      0.00000
    465       9.0191      0.00000
    466       9.0451      0.00000
    467       9.0609      0.00000
    468       9.0974      0.00000
    469       9.1045      0.00000
    470       9.1172      0.00000
    471       9.1419      0.00000
    472       9.1607      0.00000
    473       9.1779      0.00000
    474       9.1979      0.00000
    475       9.2116      0.00000
    476       9.2247      0.00000
    477       9.2257      0.00000
    478       9.2409      0.00000
    479       9.2505      0.00000
    480       9.2689      0.00000
    481       9.2816      0.00000
    482       9.2941      0.00000
    483       9.3270      0.00000
    484       9.3330      0.00000
    485       9.3503      0.00000
    486       9.3616      0.00000
    487       9.3656      0.00000
    488       9.3861      0.00000
    489       9.3988      0.00000
    490       9.4208      0.00000
    491       9.4232      0.00000
    492       9.4332      0.00000
    493       9.4696      0.00000
    494       9.4750      0.00000
    495       9.4968      0.00000
    496       9.5119      0.00000
    497       9.5281      0.00000
    498       9.5456      0.00000
    499       9.5568      0.00000
    500       9.5616      0.00000
    501       9.5782      0.00000
    502       9.5807      0.00000
    503       9.6001      0.00000
    504       9.6137      0.00000
    505       9.6210      0.00000
    506       9.6353      0.00000
    507       9.6557      0.00000
    508       9.6671      0.00000
    509       9.6883      0.00000
    510       9.7019      0.00000
    511       9.7078      0.00000
    512       9.7181      0.00000
    513       9.7246      0.00000
    514       9.7543      0.00000
    515       9.7649      0.00000
    516       9.7819      0.00000
    517       9.7979      0.00000
    518       9.8196      0.00000
    519       9.8338      0.00000
    520       9.8440      0.00000
    521       9.8574      0.00000
    522       9.8701      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16926.24048-16789.55016-15841.28348    42.87999   -13.68153   -48.61665
  Hartree  5571.52809  5630.86735  6097.83710    18.65183     2.97317   -21.50662
  E(xc)   -4053.71204 -4053.13917 -4048.84530     0.18379    -0.22046    -0.10860
  Local   -1922.53354 -2097.17079 -3459.49996   -51.80225    -0.55597    63.63871
  n-local -2183.60368 -2182.81409 -2199.70204     1.39787     0.92783    -0.44093
  augment  1164.25374  1162.80350  1165.55702    -0.82409     0.59642     0.49839
  Kinetic 15137.63549 15113.42990 15072.35083   -14.99028     9.19629     6.15554
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.76894   -51.66997   -49.68235    -4.50313    -0.76425    -0.38017
  in kB     -47.68983   -50.52667   -48.58303    -4.40349    -0.74734    -0.37176
  external pressure =      -48.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.380E+01 0.975E+02   -.113E+03 0.575E+01 -.124E+03   0.178E+02 -.955E+01 0.266E+02   0.587E-04 0.576E-04 -.131E-03
   0.100E+03 -.116E+01 0.106E+03   -.121E+03 0.858E+01 -.133E+03   0.204E+02 -.742E+01 0.264E+02   0.244E-03 0.713E-04 -.373E-03
   0.105E+03 0.333E+01 0.896E+02   -.123E+03 0.666E+01 -.115E+03   0.177E+02 -.998E+01 0.256E+02   0.343E-03 0.261E-03 0.101E-02
   -.893E+02 0.217E+01 -.963E+02   0.106E+03 -.135E+02 0.123E+03   -.163E+02 0.114E+02 -.264E+02   0.493E-03 -.565E-04 -.862E-03
   -.108E+03 -.225E+01 -.104E+03   0.127E+03 -.694E+01 0.131E+03   -.189E+02 0.918E+01 -.275E+02   0.323E-03 0.409E-03 0.860E-03
   -.888E+02 -.191E+01 -.104E+03   0.105E+03 -.864E+01 0.131E+03   -.167E+02 0.106E+02 -.276E+02   0.297E-03 0.133E-03 -.281E-03
   -.501E+02 0.790E+02 0.973E+02   0.509E+02 -.989E+02 -.124E+03   -.874E+00 0.199E+02 0.266E+02   -.138E-03 0.353E-04 -.119E-03
   -.586E+02 0.814E+02 0.105E+03   0.628E+02 -.102E+03 -.132E+03   -.421E+01 0.209E+02 0.268E+02   -.435E-04 0.963E-04 -.350E-03
   -.576E+02 0.896E+02 0.856E+02   0.581E+02 -.110E+03 -.111E+03   -.489E+00 0.204E+02 0.250E+02   -.704E-03 0.184E-03 0.874E-03
   0.431E+02 -.731E+02 -.916E+02   -.415E+02 0.926E+02 0.118E+03   -.158E+01 -.195E+02 -.263E+02   -.515E-03 0.406E-03 -.694E-03
   0.660E+02 -.852E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.391E-03 -.512E-03 0.595E-03
   0.451E+02 -.754E+02 -.104E+03   -.445E+02 0.952E+02 0.131E+03   -.665E+00 -.197E+02 -.274E+02   -.350E-03 0.106E-03 -.357E-03
   -.420E+02 -.821E+02 0.980E+02   0.588E+02 0.922E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.612E-04 -.137E-03 -.145E-03
   -.410E+02 -.843E+02 0.102E+03   0.583E+02 0.943E+02 -.130E+03   -.174E+02 -.999E+01 0.274E+02   -.351E-06 -.789E-03 -.738E-03
   -.456E+02 -.897E+02 0.980E+02   0.627E+02 0.993E+02 -.124E+03   -.172E+02 -.972E+01 0.259E+02   -.691E-04 -.872E-03 0.973E-03
   0.388E+02 0.725E+02 -.106E+03   -.557E+02 -.800E+02 0.134E+03   0.169E+02 0.752E+01 -.276E+02   -.150E-03 -.548E-03 -.915E-03
   0.500E+02 0.804E+02 -.970E+02   -.675E+02 -.896E+02 0.125E+03   0.175E+02 0.922E+01 -.276E+02   0.198E-03 -.748E-03 0.113E-02
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   0.176E-04 -.120E-03 -.152E-03
   -.914E+02 -.536E+01 0.995E+02   0.109E+03 -.369E+01 -.127E+03   -.174E+02 0.904E+01 0.272E+02   -.130E-03 0.965E-04 -.175E-02
   -.956E+02 -.390E+01 0.104E+03   0.112E+03 -.619E+01 -.133E+03   -.161E+02 0.101E+02 0.287E+02   0.128E-02 0.171E-03 0.236E-02
   -.928E+02 -.202E+01 0.989E+02   0.110E+03 -.761E+01 -.125E+03   -.171E+02 0.963E+01 0.263E+02   0.310E-03 0.122E-03 -.104E-02
   0.850E+02 -.440E+00 -.104E+03   -.101E+03 0.111E+02 0.132E+03   0.161E+02 -.106E+02 -.273E+02   0.629E-04 0.247E-03 -.124E-02
   0.874E+02 -.734E+01 -.869E+02   -.102E+03 0.187E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   0.362E-03 -.166E-03 0.218E-02
   0.850E+02 0.435E+01 -.106E+03   -.101E+03 0.585E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.250E-04 -.172E-03 -.119E-02
   0.527E+02 -.790E+02 0.991E+02   -.531E+02 0.991E+02 -.126E+03   0.442E+00 -.201E+02 0.272E+02   -.131E-03 -.191E-03 -.167E-02
   0.586E+02 -.760E+02 0.103E+03   -.579E+02 0.953E+02 -.132E+03   -.757E+00 -.193E+02 0.283E+02   -.514E-03 0.756E-03 0.231E-02
   0.504E+02 -.793E+02 0.993E+02   -.504E+02 0.989E+02 -.126E+03   0.431E-01 -.196E+02 0.266E+02   -.364E-03 0.132E-03 -.969E-03
   -.438E+02 0.749E+02 -.104E+03   0.425E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.273E+02   -.285E-03 -.214E-04 -.132E-02
   -.431E+02 0.807E+02 -.819E+02   0.399E+02 -.997E+02 0.108E+03   0.319E+01 0.191E+02 -.260E+02   -.239E-03 0.786E-04 0.242E-02
   -.469E+02 0.753E+02 -.105E+03   0.461E+02 -.951E+02 0.133E+03   0.880E+00 0.198E+02 -.282E+02   -.728E-04 0.784E-04 -.120E-02
   0.412E+02 0.843E+02 0.995E+02   -.578E+02 -.962E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   0.861E-04 -.169E-03 -.163E-02
   0.484E+02 0.767E+02 0.103E+03   -.653E+02 -.879E+02 -.129E+03   0.168E+02 0.110E+02 0.260E+02   -.539E-03 -.359E-02 0.339E-02
   0.453E+02 0.818E+02 0.956E+02   -.625E+02 -.919E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.181E-04 -.430E-03 -.923E-03
   -.440E+02 -.755E+02 -.103E+03   0.616E+02 0.845E+02 0.130E+03   -.176E+02 -.903E+01 -.270E+02   0.795E-04 -.146E-03 -.129E-02
   -.504E+02 -.664E+02 -.944E+02   0.679E+02 0.749E+02 0.120E+03   -.175E+02 -.848E+01 -.254E+02   -.123E-03 -.889E-03 0.179E-02
   -.421E+02 -.803E+02 -.103E+03   0.598E+02 0.901E+02 0.131E+03   -.177E+02 -.979E+01 -.280E+02   -.551E-04 0.380E-03 -.142E-02
   -.654E+02 -.238E+02 -.440E+01   0.911E+02 0.428E+02 0.473E+01   -.257E+02 -.191E+02 -.324E+00   0.126E-03 0.132E-03 -.678E-03
   -.737E+02 -.243E+02 0.399E+00   0.995E+02 0.439E+02 0.600E+00   -.259E+02 -.196E+02 -.981E+00   -.495E-04 -.197E-03 0.151E-02
   -.647E+02 -.241E+02 -.372E+01   0.905E+02 0.429E+02 0.426E+01   -.259E+02 -.188E+02 -.533E+00   0.917E-03 0.105E-02 -.251E-03
   0.634E+02 0.251E+02 0.167E+01   -.894E+02 -.440E+02 -.193E+01   0.259E+02 0.189E+02 0.258E+00   0.429E-03 0.527E-03 -.199E-02
   0.734E+02 0.238E+02 0.682E+01   -.977E+02 -.447E+02 -.753E+01   0.244E+02 0.209E+02 0.722E+00   -.580E-04 -.421E-03 0.274E-02
   0.636E+02 0.235E+02 -.117E+01   -.894E+02 -.427E+02 0.123E+01   0.257E+02 0.192E+02 -.529E-01   0.125E-03 0.299E-03 -.765E-03
   0.522E+02 -.412E+02 -.432E+01   -.817E+02 0.540E+02 0.442E+01   0.294E+02 -.128E+02 -.105E+00   -.188E-03 0.254E-04 -.699E-03
   0.544E+02 -.324E+02 0.102E+01   -.840E+02 0.456E+02 -.118E+01   0.296E+02 -.132E+02 0.168E+00   -.247E-03 0.196E-03 0.119E-02
   0.510E+02 -.464E+02 -.147E+01   -.802E+02 0.594E+02 0.206E+01   0.292E+02 -.130E+02 -.602E+00   -.115E-02 0.265E-03 -.455E-03
   -.521E+02 0.477E+02 0.553E+00   0.812E+02 -.604E+02 -.101E+01   -.291E+02 0.127E+02 0.452E+00   -.524E-03 -.436E-04 -.191E-02
   -.570E+02 0.225E+02 0.845E+01   0.877E+02 -.327E+02 -.908E+01   -.308E+02 0.102E+02 0.645E+00   -.879E-04 -.140E-02 0.291E-02
   -.527E+02 0.431E+02 -.131E+01   0.822E+02 -.558E+02 0.122E+01   -.295E+02 0.127E+02 0.899E-01   -.263E-03 0.115E-03 -.687E-03
   0.111E+02 0.662E+02 0.997E-01   -.735E+01 -.980E+02 -.337E+00   -.372E+01 0.318E+02 0.239E+00   0.404E-04 -.245E-03 -.730E-03
   -.116E+01 0.665E+02 0.104E+02   0.601E+01 -.983E+02 -.106E+02   -.482E+01 0.318E+02 0.231E+00   0.717E-03 -.370E-03 0.979E-03
   0.105E+02 0.688E+02 -.780E+00   -.690E+01 -.101E+03 0.911E+00   -.362E+01 0.318E+02 -.136E+00   0.367E-03 -.116E-02 -.292E-03
   -.878E+01 -.702E+02 -.850E+01   0.526E+01 0.102E+03 0.921E+01   0.352E+01 -.320E+02 -.707E+00   0.182E-03 -.676E-03 -.197E-02
   0.320E+01 -.646E+02 0.159E+01   -.952E+01 0.962E+02 -.172E+01   0.635E+01 -.316E+02 0.134E+00   0.582E-03 0.389E-03 0.274E-02
   -.103E+02 -.665E+02 -.411E+01   0.650E+01 0.984E+02 0.450E+01   0.379E+01 -.319E+02 -.385E+00   0.100E-03 -.307E-03 -.662E-03
   -.859E+02 0.127E+02 0.112E+01   0.114E+03 0.207E+01 -.206E+01   -.285E+02 -.148E+02 0.940E+00   -.113E-03 0.113E-03 -.467E-03
   -.829E+02 0.355E+01 0.281E+02   0.111E+03 0.119E+02 -.319E+02   -.280E+02 -.154E+02 0.377E+01   0.709E-04 -.101E-03 0.545E-03
   -.874E+02 0.138E+02 -.204E+00   0.116E+03 0.116E+01 -.447E+00   -.286E+02 -.149E+02 0.663E+00   -.400E-03 -.988E-04 -.128E-03
   0.847E+02 -.146E+02 -.152E+01   -.113E+03 -.196E+00 0.934E+00   0.286E+02 0.148E+02 0.600E+00   -.316E-03 -.127E-03 -.159E-02
   0.641E+02 0.612E+01 -.120E+02   -.902E+02 -.228E+02 0.138E+02   0.261E+02 0.167E+02 -.190E+01   0.441E-03 0.421E-04 0.201E-02
   0.854E+02 -.135E+02 0.311E+00   -.114E+03 -.132E+01 -.686E+00   0.284E+02 0.148E+02 0.384E+00   -.197E-03 -.783E-04 -.604E-03
   0.325E+02 -.803E+02 0.247E+01   -.595E+02 0.976E+02 -.354E+01   0.270E+02 -.172E+02 0.108E+01   -.274E-04 -.185E-03 -.494E-03
   0.374E+02 -.729E+02 0.132E+02   -.647E+02 0.898E+02 -.161E+02   0.273E+02 -.169E+02 0.290E+01   -.493E-04 0.267E-03 0.653E-03
   0.326E+02 -.840E+02 0.250E+01   -.598E+02 0.102E+03 -.345E+01   0.272E+02 -.175E+02 0.972E+00   0.250E-03 -.317E-03 0.291E-04
   -.338E+02 0.840E+02 -.883E+00   0.610E+02 -.102E+03 0.222E+00   -.272E+02 0.175E+02 0.676E+00   0.636E-04 -.265E-03 -.146E-02
   -.489E+02 0.572E+02 -.192E+01   0.768E+02 -.710E+02 0.326E+01   -.278E+02 0.139E+02 -.136E+01   0.168E-04 0.111E-03 0.188E-02
   -.313E+02 0.807E+02 -.258E+01   0.583E+02 -.980E+02 0.253E+01   -.270E+02 0.172E+02 0.590E-01   0.588E-05 -.983E-04 -.592E-03
   0.551E+02 0.677E+02 -.397E+01   -.566E+02 -.998E+02 0.369E+01   0.146E+01 0.321E+02 0.289E+00   0.191E-03 0.116E-03 -.425E-03
   0.669E+02 0.734E+02 -.783E+00   -.696E+02 -.106E+03 0.910E+00   0.267E+01 0.323E+02 -.984E-01   -.471E-03 -.335E-03 0.148E-02
   0.550E+02 0.665E+02 -.251E+01   -.566E+02 -.987E+02 0.269E+01   0.154E+01 0.322E+02 -.156E+00   0.212E-03 0.390E-03 0.481E-04
   -.528E+02 -.667E+02 0.973E+01   0.542E+02 0.985E+02 -.120E+02   -.140E+01 -.319E+02 0.228E+01   0.763E-04 0.117E-03 -.144E-02
   -.421E+02 -.599E+02 0.138E+02   0.418E+02 0.912E+02 -.153E+02   0.314E+00 -.314E+02 0.144E+01   -.197E-03 -.124E-02 0.164E-02
   -.547E+02 -.682E+02 0.274E+01   0.560E+02 0.100E+03 -.356E+01   -.138E+01 -.321E+02 0.822E+00   0.142E-03 0.247E-03 -.667E-03
   -.132E+00 0.256E+00 0.281E+02   0.209E+00 0.476E-01 -.610E+02   -.768E-01 -.304E+00 0.329E+02   -.378E-04 -.311E-05 -.132E-02
   -.193E+02 -.455E+02 0.140E+02   0.293E+02 0.686E+02 -.341E+02   -.997E+01 -.230E+02 0.200E+02   0.111E-02 0.232E-02 -.127E-02
   0.137E+01 0.236E+01 0.425E+02   -.156E+01 -.238E+01 -.755E+02   0.191E+00 0.177E-01 0.330E+02   0.130E-04 -.795E-04 0.110E-02
   0.697E+00 -.882E+00 0.241E+02   -.365E+00 0.203E+01 -.569E+02   -.337E+00 -.115E+01 0.328E+02   -.846E-04 -.104E-03 -.601E-03
   0.213E+02 0.458E+02 -.620E+01   -.374E+02 -.829E+02 -.124E+01   0.161E+02 0.371E+02 0.743E+01   0.163E-02 0.244E-02 -.204E-02
   0.732E-01 0.421E+00 0.314E+02   -.128E+00 -.339E+00 -.643E+02   0.544E-01 -.808E-01 0.329E+02   -.139E-04 -.744E-04 -.134E-02
   0.105E+03 0.448E+02 -.198E+01   -.104E+03 -.457E+02 0.201E+01   -.192E+01 0.825E+00 -.258E-01   0.238E-03 -.252E-03 -.152E-02
   0.997E+02 0.423E+02 0.458E+01   -.974E+02 -.426E+02 -.480E+01   -.227E+01 0.229E+00 0.207E+00   -.419E-03 -.694E-03 0.238E-02
   0.109E+03 0.482E+02 0.124E+02   -.108E+03 -.490E+02 -.117E+02   -.185E+01 0.759E+00 -.707E+00   0.335E-03 -.105E-02 -.191E-03
   -.108E+03 -.475E+02 -.479E+01   0.106E+03 0.483E+02 0.440E+01   0.198E+01 -.783E+00 0.400E+00   0.230E-03 -.612E-03 -.321E-02
   -.109E+03 -.561E+02 0.450E+01   0.106E+03 0.552E+02 -.408E+01   0.265E+01 0.851E+00 -.436E+00   0.378E-03 -.118E-03 0.512E-02
   -.108E+03 -.482E+02 0.910E+01   0.106E+03 0.490E+02 -.860E+01   0.198E+01 -.772E+00 -.500E+00   0.556E-03 0.129E-03 -.172E-02
   -.954E+02 0.700E+02 -.342E+00   0.951E+02 -.679E+02 0.376E+00   0.323E+00 -.212E+01 -.299E-01   0.112E-03 0.423E-03 -.163E-02
   -.911E+02 0.553E+02 0.277E+01   0.909E+02 -.535E+02 -.367E+01   0.225E+00 -.177E+01 0.871E+00   0.169E-03 0.414E-03 0.147E-02
   -.957E+02 0.744E+02 0.154E+02   0.956E+02 -.723E+02 -.147E+02   0.106E+00 -.203E+01 -.694E+00   0.784E-03 0.537E-03 -.187E-03
   0.889E+02 -.748E+02 -.437E+01   -.887E+02 0.726E+02 0.404E+01   -.207E+00 0.214E+01 0.341E+00   0.184E-03 0.474E-03 -.321E-02
   0.124E+03 -.609E+02 0.460E+01   -.121E+03 0.587E+02 -.434E+01   -.324E+01 0.222E+01 -.276E+00   -.690E-03 0.650E-03 0.463E-02
   0.954E+02 -.694E+02 0.669E+01   -.951E+02 0.673E+02 -.619E+01   -.314E+00 0.210E+01 -.494E+00   -.395E-03 0.157E-03 -.160E-02
   -.110E+02 -.118E+03 0.810E+00   0.940E+01 0.116E+03 -.724E+00   0.162E+01 0.134E+01 -.818E-01   -.444E-03 -.194E-03 -.170E-02
   0.122E+02 -.105E+03 0.158E+01   -.130E+02 0.103E+03 -.231E+01   0.801E+00 0.144E+01 0.714E+00   -.250E-03 -.535E-04 0.140E-02
   -.935E+01 -.118E+03 0.176E+02   0.772E+01 0.117E+03 -.169E+02   0.163E+01 0.117E+01 -.702E+00   -.998E-03 0.329E-03 -.210E-03
   0.149E+02 0.113E+03 -.105E+02   -.132E+02 -.112E+03 0.997E+01   -.175E+01 -.129E+01 0.561E+00   -.578E-03 -.327E-04 -.314E-02
   -.313E+02 0.125E+03 0.514E+01   0.305E+02 -.122E+03 -.508E+01   0.649E+00 -.357E+01 -.664E-01   0.120E-03 -.531E-03 0.449E-02
   0.120E+02 0.118E+03 0.669E+01   -.104E+02 -.116E+03 -.619E+01   -.164E+01 -.131E+01 -.492E+00   -.196E-03 -.462E-03 -.148E-02
   0.831E+00 0.515E+01 -.615E+02   -.507E+00 -.519E+01 0.610E+02   -.324E+00 0.305E-01 0.463E+00   0.106E-03 -.262E-03 -.159E-02
   -.107E+02 0.315E+01 -.418E+02   0.104E+02 -.318E+01 0.425E+02   0.301E+00 0.160E-01 -.650E+00   0.824E-04 -.968E-04 0.211E-02
   0.151E+01 0.111E+01 -.535E+02   -.145E+01 -.109E+01 0.539E+02   -.531E-01 -.220E-01 -.351E+00   -.375E-04 -.580E-04 -.878E-03
   0.331E+01 0.153E+02 0.394E+02   -.325E+01 -.149E+02 -.401E+02   -.780E-01 -.325E+00 0.740E+00   -.128E-03 0.900E-04 -.207E-02
   0.190E+01 -.632E+01 0.634E+02   -.216E+01 0.631E+01 -.626E+02   0.252E+00 -.715E-03 -.808E+00   -.811E-04 0.389E-04 0.271E-02
   -.401E+00 -.320E+00 0.505E+02   0.420E+00 0.316E+00 -.505E+02   -.199E-01 0.457E-02 -.548E-01   0.802E-04 0.100E-03 -.808E-03
   0.468E+01 0.142E+01 -.645E+02   -.455E+01 -.142E+01 0.643E+02   -.132E+00 -.855E-02 0.214E+00   0.445E-04 -.319E-04 -.299E-02
   0.755E+01 -.170E+02 -.478E+02   -.786E+01 0.167E+02 0.473E+02   0.299E+00 0.243E+00 0.505E+00   -.207E-04 -.740E-04 0.520E-02
   0.174E+01 0.101E+01 -.421E+02   -.171E+01 -.998E+00 0.431E+02   -.340E-01 -.188E-01 -.921E+00   0.477E-04 0.679E-04 -.194E-02
   -.617E+01 0.252E+01 0.414E+02   0.613E+01 -.252E+01 -.418E+02   0.380E-01 0.115E-02 0.446E+00   -.205E-04 -.600E-04 -.295E-02
   -.152E+02 0.248E+02 0.467E+02   0.151E+02 -.246E+02 -.476E+02   0.534E-01 -.228E+00 0.902E+00   -.274E-04 -.113E-03 0.502E-02
   -.271E+01 -.187E+01 0.639E+02   0.263E+01 0.188E+01 -.633E+02   0.795E-01 -.677E-02 -.633E+00   -.219E-04 0.102E-03 -.170E-02
   0.102E+02 0.410E+02 -.799E+00   -.112E+02 -.402E+02 0.939E+00   0.100E+01 -.772E+00 -.131E+00   0.477E-04 0.472E-03 -.726E-03
   0.739E+01 0.310E+02 0.124E+02   -.852E+01 -.305E+02 -.123E+02   0.116E+01 -.578E+00 -.652E-01   -.177E-03 0.392E-03 0.108E-02
   0.876E+01 0.428E+02 -.222E+01   -.972E+01 -.420E+02 0.276E+01   0.975E+00 -.883E+00 -.533E+00   -.425E-04 0.858E-03 -.198E-03
   -.707E+01 -.432E+02 -.737E+00   0.808E+01 0.423E+02 0.651E+00   -.101E+01 0.805E+00 0.976E-01   0.616E-04 0.623E-03 -.164E-02
   -.203E+02 -.385E+02 -.100E+01   0.221E+02 0.374E+02 0.918E+00   -.177E+01 0.107E+01 0.483E-01   0.117E-03 0.249E-03 0.254E-02
   -.969E+01 -.415E+02 0.181E+00   0.107E+02 0.407E+02 0.202E+00   -.103E+01 0.743E+00 -.377E+00   0.142E-03 0.444E-03 -.693E-03
   -.409E+02 -.130E+02 -.535E+00   0.407E+02 0.117E+02 0.679E+00   0.193E+00 0.131E+01 -.136E+00   -.435E-03 -.234E-03 -.708E-03
   -.395E+02 -.107E+02 0.831E+01   0.394E+02 0.953E+01 -.861E+01   0.696E-01 0.115E+01 0.293E+00   0.218E-06 -.247E-03 0.101E-02
   -.421E+02 -.134E+02 -.222E+01   0.418E+02 0.122E+02 0.290E+01   0.364E+00 0.125E+01 -.669E+00   -.896E-03 -.445E-03 -.178E-03
   0.415E+02 0.143E+02 0.154E+01   -.413E+02 -.130E+02 -.155E+01   -.236E+00 -.122E+01 0.333E-01   -.541E-03 -.374E-03 -.171E-02
   0.496E+02 0.392E+01 0.166E+01   -.495E+02 -.183E+01 -.158E+01   -.909E-01 -.209E+01 -.130E+00   -.199E-03 0.183E-04 0.261E-02
   0.413E+02 0.122E+02 -.475E+00   -.412E+02 -.109E+02 0.803E+00   -.139E+00 -.127E+01 -.325E+00   -.488E-03 -.830E-04 -.698E-03
   0.317E+02 -.281E+02 -.233E+01   -.305E+02 0.286E+02 0.248E+01   -.117E+01 -.486E+00 -.142E+00   0.420E-03 -.235E-03 -.697E-03
   0.296E+02 -.231E+02 -.166E+00   -.290E+02 0.234E+02 -.481E+00   -.619E+00 -.325E+00 0.648E+00   0.320E-03 -.887E-04 0.922E-03
   0.320E+02 -.325E+02 -.124E+00   -.308E+02 0.329E+02 0.708E+00   -.131E+01 -.372E+00 -.580E+00   0.849E-03 -.352E-03 -.245E-03
   -.303E+02 0.288E+02 -.679E+00   0.290E+02 -.294E+02 0.592E+00   0.125E+01 0.601E+00 0.102E+00   0.436E-03 -.308E-03 -.157E-02
   -.216E+02 0.196E+02 0.942E+01   0.208E+02 -.208E+02 -.861E+01   0.794E+00 0.114E+01 -.814E+00   0.206E-04 -.459E-03 0.220E-02
   -.318E+02 0.290E+02 -.601E+00   0.306E+02 -.295E+02 0.106E+01   0.119E+01 0.508E+00 -.446E+00   0.354E-03 -.310E-03 -.695E-03
   0.102E+01 0.170E+01 -.763E+02   -.112E+01 -.197E+01 0.842E+02   0.897E-01 0.251E+00 -.784E+01   -.471E-05 0.117E-04 -.158E-03
   -.830E+01 -.178E+02 -.706E+02   0.966E+01 0.209E+02 0.779E+02   -.135E+01 -.301E+01 -.738E+01   0.107E-03 0.164E-03 0.237E-03
   -.142E+00 0.106E+00 -.755E+02   0.155E+00 -.121E+00 0.833E+02   -.135E-01 0.129E-01 -.784E+01   -.241E-05 -.958E-05 -.107E-03
   0.159E+00 0.645E+00 -.754E+02   -.183E+00 -.714E+00 0.832E+02   0.220E-01 0.652E-01 -.785E+01   -.727E-05 0.364E-06 -.341E-03
   -.132E+02 -.279E+02 0.528E+02   0.152E+02 0.328E+02 -.587E+02   -.197E+01 -.472E+01 0.581E+01   0.119E-04 -.278E-04 0.565E-03
   -.113E+00 0.528E+00 -.748E+02   0.138E+00 -.570E+00 0.827E+02   -.271E-01 0.392E-01 -.785E+01   0.520E-06 -.104E-04 -.250E-03
   0.162E+02 0.324E+02 -.503E+02   -.184E+02 -.376E+02 0.554E+02   0.233E+01 0.539E+01 -.501E+01   0.440E-04 0.879E-04 0.451E-03
 -----------------------------------------------------------------------------------------------
   -.207E+01 -.105E+02 -.119E+03   0.114E-12 0.355E-12 0.448E-12   0.207E+01 0.105E+02 0.119E+03   0.203E-02 -.556E-02 -.412E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84581      0.70601      0.42576        -0.000585      0.002437     -0.000859
      2.68022      0.61623      7.41179         0.027047     -0.002821     -0.007367
      2.83728      0.68786     14.24029         0.011707      0.007028      0.000421
      1.89140      7.54887      6.39182         0.006870      0.000902     -0.016980
      2.02889      7.57440     13.26922         0.042621     -0.010287      0.014316
      1.88937      7.55962     20.20720         0.004791      0.002641     -0.001295
      7.57268      2.12634      0.43846        -0.003254     -0.000685      0.000676
      7.70060      2.07876      7.42056        -0.008278      0.013812     -0.005838
      7.51463      2.11627     14.26715        -0.030751      0.007156      0.002918
     -2.64799      6.12813      6.35774        -0.019507     -0.003188     -0.014864
     -2.84955      6.22239     13.24518        -0.010239      0.025037      0.017329
     -2.70785      6.14131     20.19534        -0.007901      0.001428     -0.002694
      3.95510      5.47185      0.42125         0.001070     -0.003805     -0.001311
      3.96346      5.43266      7.33349        -0.017677     -0.053050     -0.003781
      3.93892      5.41136     14.23299         0.003172     -0.038357     -0.020279
      0.84483      2.94629      6.42951        -0.000609     -0.022187     -0.004530
      0.78481      2.72134     13.32263        -0.021912     -0.025463      0.037224
      0.83840      2.88921     20.21625         0.003095      0.002806      0.006815
      1.94777      7.63140      3.89405        -0.007776     -0.006901     -0.008210
      1.89750      7.54401     10.77477         0.051038      0.016129      0.019462
      1.93118      7.59477     17.70585        -0.004009     -0.000668      0.000416
      2.93172      0.74415      2.92821        -0.000573     -0.002543      0.001415
      2.98965      0.75009      9.89119         0.034468     -0.009258      0.003367
      2.89339      0.70728     16.74246         0.002726     -0.007716      0.010148
     -2.71870      6.16760      3.85961         0.004588     -0.003658     -0.005133
     -2.70133      6.15720     10.75791        -0.034176      0.015333      0.008194
     -2.73851      6.15117     17.69274         0.000716      0.000049     -0.002204
      7.47139      2.17091      2.93808        -0.001694     -0.001800      0.003909
      7.36387      2.20414      9.89058        -0.031459      0.003224     -0.002492
      7.45955      2.15744     16.76475        -0.005058     -0.003778      0.014899
      0.84220      2.74658      3.92573        -0.008149     -0.004538     -0.000887
      0.76046      2.57173     10.86762        -0.018038     -0.141980      0.044807
      0.82237      2.81283     17.71698        -0.002731     -0.002622      0.009123
      3.97191      5.42836      2.92339        -0.001449      0.003823      0.001934
      3.96105      5.45250      9.84212         0.012605     -0.013245      0.003922
      3.95739      5.42067     16.73959         0.003102      0.019306     -0.004998
     -0.82689      4.04005      1.69032        -0.008984     -0.004910      0.004244
     -0.83414      4.04293      8.67952        -0.006548     -0.004517      0.020397
     -0.84730      4.01902     15.50304        -0.034313     -0.018712      0.002725
      5.64609      4.27005      5.10729        -0.021338     -0.011566     -0.005432
      5.65207      4.22639     12.00532         0.012353     -0.001888      0.005909
      5.62903      4.25305     18.94249        -0.009372     -0.002385     -0.001823
      1.72462      5.54850      1.68073         0.006238     -0.005811      0.001753
      1.72302      5.56883      8.59075         0.004627      0.002372      0.012814
      1.71283      5.52764     15.49508         0.029451     -0.019003     -0.009606
      3.07517      2.75581      5.15620         0.006059     -0.015472     -0.003220
      3.04330      2.71107     12.05192        -0.020930     -0.060078      0.018962
      3.07018      2.75728     18.94244         0.007197     -0.004099      0.003208
     -0.84757      7.01335      1.65899        -0.000885      0.007074      0.000640
     -0.85904      7.00340      8.59552         0.036363      0.009375     -0.011175
     -0.87451      6.98283     15.47229         0.003483      0.023642     -0.005553
      5.67495      1.31583      5.17509        -0.001377      0.013779     -0.000536
      5.64059      1.25469     12.05757         0.025795     -0.005325      0.008959
      5.64451      1.28985     18.95856        -0.001369      0.007568      0.003808
      5.04135      1.05155      1.61851         0.002923      0.002633      0.003110
      4.97930      1.05956      8.42735         0.022524      0.010474     -0.015827
      5.02010      1.02134     15.44207         0.018493      0.004412      0.011849
     -0.23806      7.28280      5.10811         0.006539      0.001205      0.010211
     -0.17256      7.19147     12.12722         0.034607     -0.004209     -0.013514
     -0.24422      7.25125     18.92283         0.004434      0.002565      0.007917
      6.16466      3.85287      1.62198        -0.005902      0.000788      0.004816
      6.17119      3.84085      8.45722        -0.007188      0.010832     -0.010940
      6.14444      3.85017     15.45193        -0.024218      0.015351      0.021046
     -1.34393      4.43283      5.07345        -0.011476      0.000938      0.013668
     -1.37342      4.52272     12.10749        -0.003758      0.028663     -0.020371
     -1.36441      4.44342     18.92853        -0.007741      0.002220      0.005067
      3.16355      3.42299      1.65421         0.001856     -0.004806      0.007218
      3.12393      3.42221      8.60966        -0.030696     -0.016966      0.029638
      3.14417      3.39656     15.48867         0.001235     -0.022175      0.028302
      1.63088      4.87560      5.04765        -0.005725     -0.017742      0.014890
      1.53265      4.74309     11.99617        -0.016258     -0.069460     -0.047181
      1.62686      4.87852     18.90885         0.002533     -0.005780      0.003058
      0.01447      0.01512      1.90571        -0.000595     -0.000559      0.010549
      4.70701      8.14247      8.99305         0.019216      0.048881     -0.153395
      4.76820      8.27512     15.71801        -0.000488      0.002248      0.000098
      0.01577      0.00291      5.36780        -0.005146     -0.007545      0.006868
      9.53919      0.00638     12.11946         0.062414      0.068514     -0.008452
      0.00647      0.01002     19.16780        -0.000130      0.001073      0.009455
      1.20489      2.08715      1.66851        -0.000512     -0.000409      0.006049
      1.12088      2.00634      8.58541        -0.008462     -0.036982     -0.012475
      1.19689      2.06471     15.55607         0.000246     -0.009973      0.019734
      3.58389      6.21601      5.08971        -0.006134     -0.007921      0.006296
      3.50027      6.03251     12.05493         0.002373     -0.013950     -0.011220
      3.58401      6.20974     18.95336        -0.000731      0.000084      0.001273
      7.17306      0.01694      1.65828        -0.000695     -0.002100      0.002123
      7.11107      0.02087      8.54074        -0.006016     -0.001962     -0.026154
      7.16151      0.00296     15.52452         0.007419     -0.001983      0.005007
      2.39572      0.01933      5.08658        -0.002483     -0.005578      0.007436
      2.63839     -0.01384     12.04018         0.017168      0.012237     -0.003590
      2.39986      0.00727     18.95617         0.001083     -0.003152      0.005071
     -3.56963      6.21525      1.64636         0.000761      0.000038      0.002569
     -3.47061      6.19881      8.49226        -0.040802     -0.007916     -0.015764
      5.96391      6.21140     15.50931        -0.000499      0.009512     -0.001429
     -1.18286      2.07085      5.10343        -0.002573     -0.003742      0.008090
      8.06419      2.28065     12.06250        -0.071027      0.023276     -0.001572
     -1.19145      2.08223     18.96518         0.000707      0.002228      0.007457
      0.03447      5.50802      6.82344         0.000724     -0.011679      0.008127
      0.01823      5.47633     13.83339         0.004104     -0.015682     -0.002359
      0.01826      5.52137     20.68591         0.000277     -0.002351      0.005273
      4.74943      2.85413      6.79261        -0.016721      0.007784      0.002483
      4.74342      2.77262     13.78177        -0.006532     -0.003165      0.010604
      4.77423      2.78237     20.66011        -0.000784      0.001298      0.005471
      4.80121      2.76066      3.38115        -0.000072     -0.004544      0.002386
      4.76644      2.72712     10.25612        -0.010545     -0.005200     -0.004029
      4.78926      2.75304     17.24888         0.002999     -0.006221      0.011947
      0.00202      5.56216      3.35945        -0.002102     -0.000416      0.009199
     -0.00068      5.57782     10.28514        -0.003199      0.010934     -0.008454
     -0.01052      5.52738     17.23424        -0.000800      0.001167     -0.000983
      3.68793      0.27192      1.65685        -0.001040     -0.015193      0.007591
      3.64711      0.25782      8.56914         0.029518     -0.022311     -0.017659
      3.66629      0.24421     15.48331         0.011646     -0.052977      0.005727
      1.12050      8.05374      5.13839        -0.002032     -0.033273      0.010062
      1.16378      8.00360     12.06084         0.031998      0.001440     -0.036273
      1.10941      8.03157     18.95324        -0.001782     -0.016987      0.004431
      7.51557      3.06942      1.67185         0.011323      0.007824      0.007664
      7.51761      3.06559      8.60071        -0.009761      0.012668     -0.001732
      7.48781      3.05855     15.50774         0.038454      0.035150      0.007662
     -2.68849      5.22648      5.09270         0.020175      0.020768      0.019274
     -2.74925      5.27171     12.02992        -0.005964      0.000880     -0.047540
     -2.71702      5.22605     18.94408         0.011271      0.005587      0.001950
      3.16876      4.98517      1.67094        -0.013886      0.006287      0.006874
      3.15818      4.98520      8.58344        -0.020647     -0.017995      0.002124
      3.15546      4.95750     15.50147        -0.050526      0.014166      0.003811
      1.62743      3.31451      5.13615        -0.025085      0.001921      0.012981
      1.56449      3.17846     12.06116        -0.011862     -0.066513     -0.007717
      1.62501      3.31656     18.95120        -0.010840      0.011296      0.008044
     -4.77115      8.24376      6.34544        -0.013113     -0.014693      0.019310
      0.16484      0.40351     13.00209         0.014406      0.127312     -0.098033
      0.00817      0.00816     20.14707        -0.000009     -0.002166     -0.012515
      0.01178      0.00666      2.88426        -0.002494     -0.003328     -0.013195
      0.25280      0.64307     11.40469         0.013257      0.144160     -0.049686
      4.77204      8.27104     16.69723        -0.002277     -0.003014      0.031271
      4.41218      7.45513      9.63020         0.074407      0.211195      0.035277
 -----------------------------------------------------------------------------------
    total drift:                               -0.002959     -0.001433      0.002187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.41208444 eV

  energy  without entropy=     -941.41208444  energy(sigma->0) =     -941.41208444
 
 d Force = 0.3505213E-02[ 0.294E-02, 0.407E-02]  d Energy = 0.3507885E-02-0.267E-05
 d Force =-0.1414709E+00[-0.145E+00,-0.138E+00]  d Ewald  =-0.1414727E+00 0.180E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.76894     -4.50313     -0.38017
     -4.50313    -51.66997     -0.76425
     -0.38017     -0.76425    -49.68235
  FORCES: max atom, RMS     0.226681    0.043634
  FORCE total and by dimension    0.503216    0.211195
  Stress total and by dimension   86.939891   51.669974
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.122E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2475
 eigenvalue spectrum of G is  0.0102  2.4848


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.87 KBytes
  max/ min on nodes  :       5755.12       4783.80

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.76: real time    9.80


----------------------------------------- Iteration   36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.09: real time    0.09
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.68: real time    1.69

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9640349E-02  (-0.3993845E+00)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8780705 magnetization 

 Broyden mixing:
  rms(total) = 0.41813E-01    rms(broyden)= 0.41529E-01
  rms(prec ) = 0.42756E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17299.99328549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78110414
  PAW double counting   =    101757.35712885  -101753.73088391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.05243856
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42172503 eV

  energy without entropy =     -941.42172503  energy(sigma->0) =     -941.42172503


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8803733E-02  (-0.1018271E-01)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8786723 magnetization 

 Broyden mixing:
  rms(total) = 0.21196E-01    rms(broyden)= 0.21133E-01
  rms(prec ) = 0.22172E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9111
  0.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17299.92475603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.77545002
  PAW double counting   =    101759.20451256  -101755.57939420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.12299104
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43052876 eV

  energy without entropy =     -941.43052876  energy(sigma->0) =     -941.43052876


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.8197710E-03  (-0.2841435E-03)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8782508 magnetization 

 Broyden mixing:
  rms(total) = 0.13541E-01    rms(broyden)= 0.13534E-01
  rms(prec ) = 0.14195E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6204
  1.0186  2.2222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.01172536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78130506
  PAW double counting   =    101758.60184069  -101754.97581689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04196243
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42970899 eV

  energy without entropy =     -941.42970899  energy(sigma->0) =     -941.42970899


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4225
 total energy-change (2. order) : 0.1300442E-03  (-0.2841064E-03)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8774636 magnetization 

 Broyden mixing:
  rms(total) = 0.50898E-02    rms(broyden)= 0.50840E-02
  rms(prec ) = 0.54170E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3412
  2.1777  0.9230  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.09740266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78718942
  PAW double counting   =    101757.08922005  -101753.45976433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96547136
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42957894 eV

  energy without entropy =     -941.42957894  energy(sigma->0) =     -941.42957894


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.06: real time    1.06
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.47: real time    1.48

 eigenvalue-minimisations  :  5929
 total energy-change (2. order) : 0.9174594E-04  (-0.1574606E-04)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8775158 magnetization 

 Broyden mixing:
  rms(total) = 0.21910E-02    rms(broyden)= 0.21904E-02
  rms(prec ) = 0.23223E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3828
  2.2967  1.1434  1.1434  0.9479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.06853865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78511020
  PAW double counting   =    101756.86792878  -101753.23762840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99300906
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42948720 eV

  energy without entropy =     -941.42948720  energy(sigma->0) =     -941.42948720


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.50

 eigenvalue-minimisations  :  6011
 total energy-change (2. order) : 0.8260977E-06  (-0.1101764E-04)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8776589 magnetization 

 Broyden mixing:
  rms(total) = 0.96557E-03    rms(broyden)= 0.96373E-03
  rms(prec ) = 0.10295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4196
  2.4619  1.0486  1.0486  1.2696  1.2696

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.05286291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78396135
  PAW double counting   =    101756.48977227  -101752.85812373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00888329
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42948637 eV

  energy without entropy =     -941.42948637  energy(sigma->0) =     -941.42948637


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5544
 total energy-change (2. order) :-0.7015333E-06  (-0.3402880E-05)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8775610 magnetization 

 Broyden mixing:
  rms(total) = 0.77405E-03    rms(broyden)= 0.77374E-03
  rms(prec ) = 0.82741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4522
  2.6407  2.0416  0.9945  0.9945  1.0208  1.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.06228160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78471905
  PAW double counting   =    101756.45804411  -101752.82596909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00064948
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42948707 eV

  energy without entropy =     -941.42948707  energy(sigma->0) =     -941.42948707


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4758
 total energy-change (2. order) : 0.8693751E-06  (-0.1157498E-05)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8775917 magnetization 

 Broyden mixing:
  rms(total) = 0.99299E-04    rms(broyden)= 0.98580E-04
  rms(prec ) = 0.11133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3946
  2.6212  1.9507  1.0171  1.0171  1.1120  1.1120  0.9319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.05659491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78433335
  PAW double counting   =    101756.37733746  -101752.74454076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00667129
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42948620 eV

  energy without entropy =     -941.42948620  energy(sigma->0) =     -941.42948620


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   36(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.50: real time    0.50
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.87

 eigenvalue-minimisations  :  2511
 total energy-change (2. order) : 0.5288166E-07  (-0.2263834E-07)
 number of electron     864.0000009 magnetization 
 augmentation part      122.8775917 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.85175053
  -Hartree energ DENC   =    -17300.05692781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78435385
  PAW double counting   =    101756.38622953  -101752.75333727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00645440
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42948615 eV

  energy without entropy =     -941.42948615  energy(sigma->0) =     -941.42948615


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2405       2 -71.5900       3 -71.5901       4 -71.3433       5 -71.8039
       6 -71.2535       7 -71.2269       8 -71.5731       9 -71.6365      10 -71.3718
      11 -71.7185      12 -71.2554      13 -71.2430      14 -71.5056      15 -71.6225
      16 -71.3159      17 -71.7977      18 -71.2503      19 -71.3010      20 -71.8128
      21 -71.3278      22 -71.2241      23 -71.6350      24 -71.4571      25 -71.3318
      26 -71.7490      27 -71.3214      28 -71.2123      29 -71.6832      30 -71.4741
      31 -71.2885      32 -71.9512      33 -71.3442      34 -71.2226      35 -71.6680
      36 -71.4704      37 -71.4546      38 -71.8145      39 -71.7667      40 -71.5798
      41 -72.0486      42 -71.5192      43 -71.4600      44 -71.7325      45 -71.7837
      46 -71.5806      47 -72.0046      48 -71.5247      49 -71.4650      50 -71.8182
      51 -71.7448      52 -71.5481      53 -72.1128      54 -71.5183      55 -71.4383
      56 -71.8114      57 -71.7183      58 -71.5251      59 -72.1626      60 -71.4986
      61 -71.4266      62 -71.8022      63 -71.7332      64 -71.5398      65 -72.0719
      66 -71.4976      67 -71.4371      68 -71.7215      69 -71.7462      70 -71.5339
      71 -72.1156      72 -71.5009      73 -70.9088      74 -71.1556      75 -71.1745
      76 -71.0320      77 -74.5357      78 -70.9661      79 -44.3241      80 -44.9102
      81 -44.5056      82 -44.4311      83 -45.1798      84 -44.3871      85 -44.3191
      86 -44.6119      87 -44.5627      88 -44.4433      89 -45.0285      90 -44.3775
      91 -44.3114      92 -44.6960      93 -44.5755      94 -44.4389      95 -45.1060
      96 -44.3706      97 -44.8813      98 -44.9987      99 -44.6537     100 -44.6960
     101 -45.0152     102 -44.5685     103 -44.7033     104 -45.1215     105 -44.8036
     106 -44.5858     107 -45.0109     108 -44.7204     109 -86.2763     110 -86.6456
     111 -86.5623     112 -86.3658     113 -86.8911     114 -86.3349     115 -86.2684
     116 -86.6489     117 -86.5820     118 -86.3857     119 -86.8227     120 -86.3337
     121 -86.2763     122 -86.5994     123 -86.5859     124 -86.3697     125 -86.9084
     126 -86.3390     127 -35.7483     128 -38.1722     129 -35.6716     130 -35.6311
     131 -37.8822     132 -35.8670     133 -35.9326
 
 
 
 E-fermi :   2.2819     XC(G=0): -10.0049     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3019      2.00000
      2     -36.2531      2.00000
      3     -36.2289      2.00000
      4     -36.1749      2.00000
      5     -36.1348      2.00000
      6     -36.1330      2.00000
      7     -36.1210      2.00000
      8     -36.0158      2.00000
      9     -35.9865      2.00000
     10     -35.9153      2.00000
     11     -35.8396      2.00000
     12     -35.8285      2.00000
     13     -35.8212      2.00000
     14     -35.8082      2.00000
     15     -35.7652      2.00000
     16     -35.7416      2.00000
     17     -35.7052      2.00000
     18     -35.7006      2.00000
     19     -35.6897      2.00000
     20     -35.6873      2.00000
     21     -35.6390      2.00000
     22     -35.5662      2.00000
     23     -35.5610      2.00000
     24     -35.5549      2.00000
     25     -35.5115      2.00000
     26     -35.5022      2.00000
     27     -35.4956      2.00000
     28     -35.4474      2.00000
     29     -35.4429      2.00000
     30     -35.4362      2.00000
     31     -19.2485      2.00000
     32     -18.6385      2.00000
     33     -18.5565      2.00000
     34     -18.4975      2.00000
     35     -18.3611      2.00000
     36     -18.3421      2.00000
     37     -18.3110      2.00000
     38     -18.2708      2.00000
     39     -18.2299      2.00000
     40     -18.2142      2.00000
     41     -18.1078      2.00000
     42     -18.0721      2.00000
     43     -18.0510      2.00000
     44     -18.0379      2.00000
     45     -18.0121      2.00000
     46     -18.0105      2.00000
     47     -17.9682      2.00000
     48     -17.8896      2.00000
     49     -17.8841      2.00000
     50     -17.6733      2.00000
     51     -17.5900      2.00000
     52     -17.5259      2.00000
     53     -17.5009      2.00000
     54     -17.4841      2.00000
     55     -17.4352      2.00000
     56     -17.4126      2.00000
     57     -17.3800      2.00000
     58     -17.3697      2.00000
     59     -17.3592      2.00000
     60     -17.3376      2.00000
     61     -17.2963      2.00000
     62     -17.2910      2.00000
     63     -17.2881      2.00000
     64     -17.2743      2.00000
     65     -17.2560      2.00000
     66     -17.2298      2.00000
     67     -17.2034      2.00000
     68     -17.1909      2.00000
     69     -17.1838      2.00000
     70     -17.1574      2.00000
     71     -17.1526      2.00000
     72     -17.1367      2.00000
     73     -17.1275      2.00000
     74     -17.1204      2.00000
     75     -17.0871      2.00000
     76     -17.0759      2.00000
     77     -17.0699      2.00000
     78     -17.0626      2.00000
     79     -17.0529      2.00000
     80     -17.0447      2.00000
     81     -17.0369      2.00000
     82     -17.0321      2.00000
     83     -17.0230      2.00000
     84     -16.9988      2.00000
     85     -16.9867      2.00000
     86     -16.9731      2.00000
     87     -16.9710      2.00000
     88     -16.9493      2.00000
     89     -16.9454      2.00000
     90     -16.9440      2.00000
     91     -16.9381      2.00000
     92     -16.9232      2.00000
     93     -16.9094      2.00000
     94     -16.9018      2.00000
     95     -16.8779      2.00000
     96     -16.8727      2.00000
     97     -16.8663      2.00000
     98     -16.8566      2.00000
     99     -16.8510      2.00000
    100     -16.8482      2.00000
    101     -16.8284      2.00000
    102     -16.8226      2.00000
    103     -16.8154      2.00000
    104     -16.8061      2.00000
    105     -16.7971      2.00000
    106     -16.7843      2.00000
    107     -16.7703      2.00000
    108     -16.7661      2.00000
    109     -16.7605      2.00000
    110     -16.7518      2.00000
    111     -16.7354      2.00000
    112     -16.7255      2.00000
    113     -16.7037      2.00000
    114     -16.6980      2.00000
    115     -16.6953      2.00000
    116     -16.6851      2.00000
    117     -16.6817      2.00000
    118     -16.6770      2.00000
    119     -16.6611      2.00000
    120     -16.6599      2.00000
    121     -16.6382      2.00000
    122     -16.6284      2.00000
    123     -16.6014      2.00000
    124     -16.5987      2.00000
    125     -16.5902      2.00000
    126     -16.5792      2.00000
    127     -16.5679      2.00000
    128     -16.5651      2.00000
    129     -16.5502      2.00000
    130     -16.5466      2.00000
    131     -16.5391      2.00000
    132     -16.4847      2.00000
    133     -16.4771      2.00000
    134     -16.4542      2.00000
    135     -16.4308      2.00000
    136     -16.4279      2.00000
    137     -16.4069      2.00000
    138     -16.3549      2.00000
    139     -16.3492      2.00000
    140     -15.7419      2.00000
    141     -15.6775      2.00000
    142     -15.6671      2.00000
    143     -15.6397      2.00000
    144     -15.5552      2.00000
    145     -15.5007      2.00000
    146     -15.4689      2.00000
    147     -15.4428      2.00000
    148     -15.4221      2.00000
    149     -15.3933      2.00000
    150     -15.3849      2.00000
    151     -15.3671      2.00000
    152     -15.3552      2.00000
    153     -15.3526      2.00000
    154     -15.3386      2.00000
    155     -15.3128      2.00000
    156     -15.2981      2.00000
    157     -15.2810      2.00000
    158     -15.2493      2.00000
    159     -15.2396      2.00000
    160     -15.2047      2.00000
    161     -15.1945      2.00000
    162     -15.1900      2.00000
    163     -15.1793      2.00000
    164     -15.1741      2.00000
    165     -15.1700      2.00000
    166     -15.1592      2.00000
    167     -15.1448      2.00000
    168     -15.1314      2.00000
    169     -15.1245      2.00000
    170     -15.0980      2.00000
    171     -15.0936      2.00000
    172     -15.0692      2.00000
    173     -15.0626      2.00000
    174     -15.0602      2.00000
    175     -15.0211      2.00000
    176     -14.9913      2.00000
    177     -14.9735      2.00000
    178     -14.9719      2.00000
    179     -14.9574      2.00000
    180     -14.9532      2.00000
    181     -14.9383      2.00000
    182     -14.9347      2.00000
    183     -14.9319      2.00000
    184     -14.9304      2.00000
    185     -14.8961      2.00000
    186     -14.8605      2.00000
    187     -14.8562      2.00000
    188     -14.8407      2.00000
    189     -14.8356      2.00000
    190     -14.8295      2.00000
    191     -14.7661      2.00000
    192     -14.7627      2.00000
    193     -14.7479      2.00000
    194     -14.7336      2.00000
    195     -14.7240      2.00000
    196     -14.5889      2.00000
    197     -14.5338      2.00000
    198     -14.4557      2.00000
    199      -7.0654      2.00000
    200      -5.5043      2.00000
    201      -5.2546      2.00000
    202      -5.1971      2.00000
    203      -5.1670      2.00000
    204      -5.1096      2.00000
    205      -4.9948      2.00000
    206      -4.9641      2.00000
    207      -4.9425      2.00000
    208      -4.9230      2.00000
    209      -4.9121      2.00000
    210      -4.8163      2.00000
    211      -4.7413      2.00000
    212      -4.7339      2.00000
    213      -4.6780      2.00000
    214      -4.6686      2.00000
    215      -4.6478      2.00000
    216      -4.5950      2.00000
    217      -4.5908      2.00000
    218      -3.6396      2.00000
    219      -3.3386      2.00000
    220      -3.3131      2.00000
    221      -3.2375      2.00000
    222      -3.1546      2.00000
    223      -3.0941      2.00000
    224      -3.0855      2.00000
    225      -3.0659      2.00000
    226      -3.0563      2.00000
    227      -3.0353      2.00000
    228      -2.9931      2.00000
    229      -2.9469      2.00000
    230      -2.9323      2.00000
    231      -2.9095      2.00000
    232      -2.8822      2.00000
    233      -2.8500      2.00000
    234      -2.8472      2.00000
    235      -2.8363      2.00000
    236      -2.8284      2.00000
    237      -2.8192      2.00000
    238      -2.8041      2.00000
    239      -2.7885      2.00000
    240      -2.7806      2.00000
    241      -2.7605      2.00000
    242      -2.7528      2.00000
    243      -2.7292      2.00000
    244      -2.7190      2.00000
    245      -2.6792      2.00000
    246      -2.6617      2.00000
    247      -2.6574      2.00000
    248      -2.6316      2.00000
    249      -2.6275      2.00000
    250      -2.6114      2.00000
    251      -2.6037      2.00000
    252      -2.5767      2.00000
    253      -2.5647      2.00000
    254      -2.5312      2.00000
    255      -2.5284      2.00000
    256      -2.5189      2.00000
    257      -2.4760      2.00000
    258      -2.4636      2.00000
    259      -2.4508      2.00000
    260      -2.4436      2.00000
    261      -2.3725      2.00000
    262      -2.3572      2.00000
    263      -2.3523      2.00000
    264      -2.3492      2.00000
    265      -2.3355      2.00000
    266      -2.3055      2.00000
    267      -2.2940      2.00000
    268      -2.2844      2.00000
    269      -2.2602      2.00000
    270      -2.2026      2.00000
    271      -2.1996      2.00000
    272      -2.1931      2.00000
    273      -2.1698      2.00000
    274      -2.1665      2.00000
    275      -2.1291      2.00000
    276      -1.9765      2.00000
    277      -1.7621      2.00000
    278      -1.6581      2.00000
    279      -1.3409      2.00000
    280      -1.2615      2.00000
    281      -1.0943      2.00000
    282      -1.0739      2.00000
    283      -1.0362      2.00000
    284      -1.0086      2.00000
    285      -0.9215      2.00000
    286      -0.8994      2.00000
    287      -0.8780      2.00000
    288      -0.8536      2.00000
    289      -0.8417      2.00000
    290      -0.8166      2.00000
    291      -0.7582      2.00000
    292      -0.7467      2.00000
    293      -0.7292      2.00000
    294      -0.7028      2.00000
    295      -0.6767      2.00000
    296      -0.6617      2.00000
    297      -0.6407      2.00000
    298      -0.6233      2.00000
    299      -0.6025      2.00000
    300      -0.5879      2.00000
    301      -0.5868      2.00000
    302      -0.5700      2.00000
    303      -0.5364      2.00000
    304      -0.5260      2.00000
    305      -0.5171      2.00000
    306      -0.5053      2.00000
    307      -0.4464      2.00000
    308      -0.4371      2.00000
    309      -0.4163      2.00000
    310      -0.4112      2.00000
    311      -0.4020      2.00000
    312      -0.3990      2.00000
    313      -0.3956      2.00000
    314      -0.3778      2.00000
    315      -0.3632      2.00000
    316      -0.3463      2.00000
    317      -0.3084      2.00000
    318      -0.2944      2.00000
    319      -0.2837      2.00000
    320      -0.2755      2.00000
    321      -0.2505      2.00000
    322      -0.2387      2.00000
    323      -0.2359      2.00000
    324      -0.2303      2.00000
    325      -0.1798      2.00000
    326      -0.1763      2.00000
    327      -0.1438      2.00000
    328      -0.1244      2.00000
    329      -0.1107      2.00000
    330      -0.0984      2.00000
    331      -0.0931      2.00000
    332      -0.0810      2.00000
    333      -0.0661      2.00000
    334      -0.0597      2.00000
    335      -0.0382      2.00000
    336       0.0038      2.00000
    337       0.0079      2.00000
    338       0.0271      2.00000
    339       0.0811      2.00000
    340       0.1029      2.00000
    341       0.1226      2.00000
    342       0.1278      2.00000
    343       0.1434      2.00000
    344       0.1606      2.00000
    345       0.1876      2.00000
    346       0.2103      2.00000
    347       0.2227      2.00000
    348       0.2384      2.00000
    349       0.2613      2.00000
    350       0.2646      2.00000
    351       0.2840      2.00000
    352       0.2874      2.00000
    353       0.2999      2.00000
    354       0.3156      2.00000
    355       0.3685      2.00000
    356       0.3710      2.00000
    357       0.3983      2.00000
    358       0.4070      2.00000
    359       0.4238      2.00000
    360       0.4316      2.00000
    361       0.4448      2.00000
    362       0.4498      2.00000
    363       0.5216      2.00000
    364       0.5238      2.00000
    365       0.5660      2.00000
    366       0.6450      2.00000
    367       0.6481      2.00000
    368       0.7726      2.00000
    369       0.7869      2.00000
    370       0.8613      2.00000
    371       0.9000      2.00000
    372       0.9052      2.00000
    373       0.9497      2.00000
    374       0.9846      2.00000
    375       1.0036      2.00000
    376       1.0201      2.00000
    377       1.0460      2.00000
    378       1.0533      2.00000
    379       1.0745      2.00000
    380       1.0912      2.00000
    381       1.1107      2.00000
    382       1.1203      2.00000
    383       1.1315      2.00000
    384       1.1574      2.00000
    385       1.1687      2.00000
    386       1.1747      2.00000
    387       1.2003      2.00000
    388       1.2191      2.00000
    389       1.2410      2.00000
    390       1.2449      2.00000
    391       1.2557      2.00000
    392       1.2732      2.00000
    393       1.2879      2.00000
    394       1.2946      2.00000
    395       1.3266      2.00000
    396       1.3474      2.00000
    397       1.3622      2.00000
    398       1.3984      2.00000
    399       1.4290      2.00000
    400       1.4391      2.00000
    401       1.4450      2.00000
    402       1.4590      2.00000
    403       1.4657      2.00000
    404       1.4744      2.00000
    405       1.4795      2.00000
    406       1.4959      2.00000
    407       1.5068      2.00000
    408       1.5445      2.00000
    409       1.5581      2.00000
    410       1.5706      2.00000
    411       1.5731      2.00000
    412       1.5873      2.00000
    413       1.5991      2.00000
    414       1.6021      2.00000
    415       1.6482      2.00000
    416       1.6541      2.00000
    417       1.6622      2.00000
    418       1.6927      2.00000
    419       1.7098      2.00000
    420       1.7376      2.00000
    421       1.7506      2.00000
    422       1.7745      2.00000
    423       1.7918      2.00000
    424       1.8209      2.00000
    425       1.8267      2.00000
    426       1.8763      2.00000
    427       1.9080      2.00000
    428       1.9109      2.00000
    429       1.9214      2.00000
    430       1.9867      2.00000
    431       1.9891      2.00000
    432       2.0044      2.00000
    433       6.7860      0.00000
    434       7.5639      0.00000
    435       7.7212      0.00000
    436       8.0870      0.00000
    437       8.1459      0.00000
    438       8.1630      0.00000
    439       8.2098      0.00000
    440       8.4151      0.00000
    441       8.4303      0.00000
    442       8.4802      0.00000
    443       8.5335      0.00000
    444       8.5499      0.00000
    445       8.5564      0.00000
    446       8.5792      0.00000
    447       8.5842      0.00000
    448       8.6117      0.00000
    449       8.6368      0.00000
    450       8.6780      0.00000
    451       8.7064      0.00000
    452       8.7318      0.00000
    453       8.7544      0.00000
    454       8.7637      0.00000
    455       8.8375      0.00000
    456       8.8494      0.00000
    457       8.8729      0.00000
    458       8.9055      0.00000
    459       8.9148      0.00000
    460       8.9328      0.00000
    461       8.9373      0.00000
    462       8.9487      0.00000
    463       8.9613      0.00000
    464       8.9751      0.00000
    465       8.9940      0.00000
    466       9.0096      0.00000
    467       9.0250      0.00000
    468       9.0525      0.00000
    469       9.0822      0.00000
    470       9.1321      0.00000
    471       9.1533      0.00000
    472       9.1610      0.00000
    473       9.1821      0.00000
    474       9.2014      0.00000
    475       9.2149      0.00000
    476       9.2327      0.00000
    477       9.2576      0.00000
    478       9.2682      0.00000
    479       9.2815      0.00000
    480       9.2935      0.00000
    481       9.2990      0.00000
    482       9.3108      0.00000
    483       9.3186      0.00000
    484       9.3336      0.00000
    485       9.3592      0.00000
    486       9.3754      0.00000
    487       9.4035      0.00000
    488       9.4405      0.00000
    489       9.4446      0.00000
    490       9.4545      0.00000
    491       9.4594      0.00000
    492       9.4788      0.00000
    493       9.4868      0.00000
    494       9.4981      0.00000
    495       9.5091      0.00000
    496       9.5209      0.00000
    497       9.5272      0.00000
    498       9.5444      0.00000
    499       9.5822      0.00000
    500       9.5943      0.00000
    501       9.5976      0.00000
    502       9.6265      0.00000
    503       9.6343      0.00000
    504       9.6436      0.00000
    505       9.6574      0.00000
    506       9.6750      0.00000
    507       9.6783      0.00000
    508       9.7008      0.00000
    509       9.7044      0.00000
    510       9.7316      0.00000
    511       9.7436      0.00000
    512       9.7533      0.00000
    513       9.7651      0.00000
    514       9.7703      0.00000
    515       9.7932      0.00000
    516       9.8068      0.00000
    517       9.8168      0.00000
    518       9.8333      0.00000
    519       9.8458      0.00000
    520       9.8554      0.00000
    521       9.8818      0.00000
    522       9.8886      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3019      2.00000
      2     -36.2531      2.00000
      3     -36.2289      2.00000
      4     -36.1749      2.00000
      5     -36.1348      2.00000
      6     -36.1330      2.00000
      7     -36.1210      2.00000
      8     -36.0158      2.00000
      9     -35.9865      2.00000
     10     -35.9153      2.00000
     11     -35.8396      2.00000
     12     -35.8285      2.00000
     13     -35.8212      2.00000
     14     -35.8082      2.00000
     15     -35.7652      2.00000
     16     -35.7416      2.00000
     17     -35.7052      2.00000
     18     -35.7006      2.00000
     19     -35.6897      2.00000
     20     -35.6873      2.00000
     21     -35.6390      2.00000
     22     -35.5662      2.00000
     23     -35.5610      2.00000
     24     -35.5549      2.00000
     25     -35.5115      2.00000
     26     -35.5022      2.00000
     27     -35.4956      2.00000
     28     -35.4474      2.00000
     29     -35.4429      2.00000
     30     -35.4362      2.00000
     31     -19.2574      2.00000
     32     -18.6645      2.00000
     33     -18.5198      2.00000
     34     -18.4661      2.00000
     35     -18.3911      2.00000
     36     -18.3314      2.00000
     37     -18.3201      2.00000
     38     -18.2675      2.00000
     39     -18.2277      2.00000
     40     -18.1895      2.00000
     41     -18.1230      2.00000
     42     -18.0927      2.00000
     43     -18.0617      2.00000
     44     -18.0372      2.00000
     45     -18.0079      2.00000
     46     -18.0005      2.00000
     47     -17.9734      2.00000
     48     -17.9094      2.00000
     49     -17.8574      2.00000
     50     -17.6334      2.00000
     51     -17.6129      2.00000
     52     -17.5381      2.00000
     53     -17.4798      2.00000
     54     -17.4642      2.00000
     55     -17.4546      2.00000
     56     -17.4288      2.00000
     57     -17.3895      2.00000
     58     -17.3657      2.00000
     59     -17.3360      2.00000
     60     -17.3207      2.00000
     61     -17.3087      2.00000
     62     -17.2977      2.00000
     63     -17.2857      2.00000
     64     -17.2578      2.00000
     65     -17.2416      2.00000
     66     -17.2166      2.00000
     67     -17.2065      2.00000
     68     -17.1919      2.00000
     69     -17.1868      2.00000
     70     -17.1721      2.00000
     71     -17.1641      2.00000
     72     -17.1503      2.00000
     73     -17.1226      2.00000
     74     -17.1092      2.00000
     75     -17.0961      2.00000
     76     -17.0946      2.00000
     77     -17.0787      2.00000
     78     -17.0656      2.00000
     79     -17.0599      2.00000
     80     -17.0471      2.00000
     81     -17.0372      2.00000
     82     -17.0223      2.00000
     83     -17.0185      2.00000
     84     -17.0140      2.00000
     85     -16.9867      2.00000
     86     -16.9766      2.00000
     87     -16.9738      2.00000
     88     -16.9582      2.00000
     89     -16.9517      2.00000
     90     -16.9392      2.00000
     91     -16.9339      2.00000
     92     -16.9262      2.00000
     93     -16.9127      2.00000
     94     -16.8920      2.00000
     95     -16.8885      2.00000
     96     -16.8808      2.00000
     97     -16.8710      2.00000
     98     -16.8571      2.00000
     99     -16.8556      2.00000
    100     -16.8392      2.00000
    101     -16.8264      2.00000
    102     -16.8177      2.00000
    103     -16.8080      2.00000
    104     -16.8006      2.00000
    105     -16.7926      2.00000
    106     -16.7795      2.00000
    107     -16.7680      2.00000
    108     -16.7652      2.00000
    109     -16.7514      2.00000
    110     -16.7422      2.00000
    111     -16.7394      2.00000
    112     -16.7280      2.00000
    113     -16.7188      2.00000
    114     -16.7081      2.00000
    115     -16.7020      2.00000
    116     -16.6997      2.00000
    117     -16.6900      2.00000
    118     -16.6766      2.00000
    119     -16.6634      2.00000
    120     -16.6375      2.00000
    121     -16.6296      2.00000
    122     -16.6208      2.00000
    123     -16.6056      2.00000
    124     -16.5912      2.00000
    125     -16.5881      2.00000
    126     -16.5824      2.00000
    127     -16.5769      2.00000
    128     -16.5619      2.00000
    129     -16.5495      2.00000
    130     -16.5471      2.00000
    131     -16.5350      2.00000
    132     -16.5005      2.00000
    133     -16.4751      2.00000
    134     -16.4518      2.00000
    135     -16.4373      2.00000
    136     -16.4111      2.00000
    137     -16.3966      2.00000
    138     -16.3708      2.00000
    139     -16.3478      2.00000
    140     -15.7485      2.00000
    141     -15.6873      2.00000
    142     -15.6507      2.00000
    143     -15.6167      2.00000
    144     -15.5422      2.00000
    145     -15.4992      2.00000
    146     -15.4789      2.00000
    147     -15.4591      2.00000
    148     -15.4341      2.00000
    149     -15.4051      2.00000
    150     -15.3715      2.00000
    151     -15.3697      2.00000
    152     -15.3594      2.00000
    153     -15.3445      2.00000
    154     -15.3279      2.00000
    155     -15.3117      2.00000
    156     -15.2983      2.00000
    157     -15.2855      2.00000
    158     -15.2489      2.00000
    159     -15.2349      2.00000
    160     -15.2200      2.00000
    161     -15.2104      2.00000
    162     -15.1950      2.00000
    163     -15.1872      2.00000
    164     -15.1812      2.00000
    165     -15.1777      2.00000
    166     -15.1637      2.00000
    167     -15.1461      2.00000
    168     -15.1380      2.00000
    169     -15.1206      2.00000
    170     -15.0956      2.00000
    171     -15.0768      2.00000
    172     -15.0761      2.00000
    173     -15.0542      2.00000
    174     -15.0466      2.00000
    175     -15.0380      2.00000
    176     -15.0166      2.00000
    177     -15.0074      2.00000
    178     -14.9858      2.00000
    179     -14.9759      2.00000
    180     -14.9582      2.00000
    181     -14.9325      2.00000
    182     -14.9199      2.00000
    183     -14.9152      2.00000
    184     -14.8963      2.00000
    185     -14.8880      2.00000
    186     -14.8701      2.00000
    187     -14.8563      2.00000
    188     -14.8453      2.00000
    189     -14.8278      2.00000
    190     -14.7975      2.00000
    191     -14.7758      2.00000
    192     -14.7614      2.00000
    193     -14.7425      2.00000
    194     -14.7167      2.00000
    195     -14.7103      2.00000
    196     -14.5789      2.00000
    197     -14.5219      2.00000
    198     -14.4592      2.00000
    199      -7.0657      2.00000
    200      -5.4223      2.00000
    201      -5.3039      2.00000
    202      -5.2171      2.00000
    203      -5.1016      2.00000
    204      -5.0656      2.00000
    205      -5.0070      2.00000
    206      -4.9769      2.00000
    207      -4.9633      2.00000
    208      -4.9272      2.00000
    209      -4.8839      2.00000
    210      -4.8043      2.00000
    211      -4.7934      2.00000
    212      -4.7524      2.00000
    213      -4.7021      2.00000
    214      -4.6789      2.00000
    215      -4.6613      2.00000
    216      -4.6062      2.00000
    217      -4.5389      2.00000
    218      -3.7695      2.00000
    219      -3.4234      2.00000
    220      -3.3960      2.00000
    221      -3.2735      2.00000
    222      -3.1971      2.00000
    223      -3.1364      2.00000
    224      -3.1134      2.00000
    225      -3.0953      2.00000
    226      -3.0735      2.00000
    227      -3.0559      2.00000
    228      -3.0124      2.00000
    229      -2.9849      2.00000
    230      -2.9646      2.00000
    231      -2.9586      2.00000
    232      -2.9282      2.00000
    233      -2.9266      2.00000
    234      -2.9006      2.00000
    235      -2.8599      2.00000
    236      -2.8082      2.00000
    237      -2.7901      2.00000
    238      -2.7770      2.00000
    239      -2.7734      2.00000
    240      -2.7563      2.00000
    241      -2.7380      2.00000
    242      -2.7307      2.00000
    243      -2.7182      2.00000
    244      -2.7016      2.00000
    245      -2.6832      2.00000
    246      -2.6685      2.00000
    247      -2.6526      2.00000
    248      -2.6365      2.00000
    249      -2.6286      2.00000
    250      -2.5920      2.00000
    251      -2.5897      2.00000
    252      -2.5756      2.00000
    253      -2.5605      2.00000
    254      -2.5368      2.00000
    255      -2.5158      2.00000
    256      -2.4943      2.00000
    257      -2.4843      2.00000
    258      -2.4586      2.00000
    259      -2.4445      2.00000
    260      -2.3987      2.00000
    261      -2.3824      2.00000
    262      -2.3719      2.00000
    263      -2.3456      2.00000
    264      -2.3338      2.00000
    265      -2.2823      2.00000
    266      -2.2686      2.00000
    267      -2.2393      2.00000
    268      -2.2216      2.00000
    269      -2.2027      2.00000
    270      -2.1744      2.00000
    271      -2.1730      2.00000
    272      -2.1434      2.00000
    273      -2.1187      2.00000
    274      -2.0912      2.00000
    275      -2.0526      2.00000
    276      -1.9714      2.00000
    277      -1.7694      2.00000
    278      -1.6528      2.00000
    279      -1.2006      2.00000
    280      -1.1409      2.00000
    281      -1.0776      2.00000
    282      -1.0603      2.00000
    283      -0.9805      2.00000
    284      -0.9750      2.00000
    285      -0.9467      2.00000
    286      -0.8610      2.00000
    287      -0.8406      2.00000
    288      -0.8235      2.00000
    289      -0.7959      2.00000
    290      -0.7772      2.00000
    291      -0.7505      2.00000
    292      -0.7364      2.00000
    293      -0.7225      2.00000
    294      -0.7050      2.00000
    295      -0.6926      2.00000
    296      -0.6717      2.00000
    297      -0.6542      2.00000
    298      -0.6395      2.00000
    299      -0.6129      2.00000
    300      -0.6056      2.00000
    301      -0.5968      2.00000
    302      -0.5643      2.00000
    303      -0.5493      2.00000
    304      -0.5390      2.00000
    305      -0.5019      2.00000
    306      -0.4905      2.00000
    307      -0.4684      2.00000
    308      -0.4574      2.00000
    309      -0.4379      2.00000
    310      -0.4236      2.00000
    311      -0.3944      2.00000
    312      -0.3709      2.00000
    313      -0.3634      2.00000
    314      -0.3572      2.00000
    315      -0.3434      2.00000
    316      -0.3330      2.00000
    317      -0.3050      2.00000
    318      -0.3003      2.00000
    319      -0.2904      2.00000
    320      -0.2835      2.00000
    321      -0.2605      2.00000
    322      -0.2354      2.00000
    323      -0.2259      2.00000
    324      -0.2243      2.00000
    325      -0.2121      2.00000
    326      -0.1957      2.00000
    327      -0.1748      2.00000
    328      -0.1503      2.00000
    329      -0.1480      2.00000
    330      -0.1277      2.00000
    331      -0.1188      2.00000
    332      -0.1098      2.00000
    333      -0.0718      2.00000
    334      -0.0613      2.00000
    335      -0.0453      2.00000
    336      -0.0054      2.00000
    337       0.0122      2.00000
    338       0.0149      2.00000
    339       0.0416      2.00000
    340       0.0474      2.00000
    341       0.0641      2.00000
    342       0.0882      2.00000
    343       0.0973      2.00000
    344       0.1202      2.00000
    345       0.1588      2.00000
    346       0.1735      2.00000
    347       0.2008      2.00000
    348       0.2219      2.00000
    349       0.2308      2.00000
    350       0.2434      2.00000
    351       0.2561      2.00000
    352       0.2821      2.00000
    353       0.3042      2.00000
    354       0.3335      2.00000
    355       0.3452      2.00000
    356       0.3750      2.00000
    357       0.4140      2.00000
    358       0.4239      2.00000
    359       0.4585      2.00000
    360       0.4726      2.00000
    361       0.4892      2.00000
    362       0.5283      2.00000
    363       0.5497      2.00000
    364       0.5662      2.00000
    365       0.6446      2.00000
    366       0.6791      2.00000
    367       0.6970      2.00000
    368       0.7171      2.00000
    369       0.7309      2.00000
    370       0.7945      2.00000
    371       0.8638      2.00000
    372       0.8958      2.00000
    373       0.9442      2.00000
    374       0.9718      2.00000
    375       0.9944      2.00000
    376       1.0319      2.00000
    377       1.0662      2.00000
    378       1.0872      2.00000
    379       1.1023      2.00000
    380       1.1132      2.00000
    381       1.1287      2.00000
    382       1.1555      2.00000
    383       1.1632      2.00000
    384       1.1633      2.00000
    385       1.2131      2.00000
    386       1.2227      2.00000
    387       1.2373      2.00000
    388       1.2488      2.00000
    389       1.2514      2.00000
    390       1.2645      2.00000
    391       1.2893      2.00000
    392       1.2934      2.00000
    393       1.3076      2.00000
    394       1.3153      2.00000
    395       1.3352      2.00000
    396       1.3543      2.00000
    397       1.3638      2.00000
    398       1.3928      2.00000
    399       1.3985      2.00000
    400       1.4174      2.00000
    401       1.4320      2.00000
    402       1.4410      2.00000
    403       1.4595      2.00000
    404       1.4714      2.00000
    405       1.4742      2.00000
    406       1.4885      2.00000
    407       1.4991      2.00000
    408       1.5098      2.00000
    409       1.5142      2.00000
    410       1.5379      2.00000
    411       1.5561      2.00000
    412       1.5689      2.00000
    413       1.5905      2.00000
    414       1.6010      2.00000
    415       1.6172      2.00000
    416       1.6234      2.00000
    417       1.6434      2.00000
    418       1.6530      2.00000
    419       1.6899      2.00000
    420       1.7079      2.00000
    421       1.7190      2.00000
    422       1.7369      2.00000
    423       1.7637      2.00000
    424       1.7776      2.00000
    425       1.7901      2.00000
    426       1.8091      2.00000
    427       1.8343      2.00000
    428       1.8806      2.00000
    429       1.9299      2.00000
    430       1.9592      2.00000
    431       1.9940      2.00000
    432       2.0403      2.00000
    433       7.1885      0.00000
    434       7.9200      0.00000
    435       7.9812      0.00000
    436       8.0738      0.00000
    437       8.1054      0.00000
    438       8.1783      0.00000
    439       8.2428      0.00000
    440       8.2936      0.00000
    441       8.3788      0.00000
    442       8.4596      0.00000
    443       8.4769      0.00000
    444       8.4988      0.00000
    445       8.5416      0.00000
    446       8.5658      0.00000
    447       8.5934      0.00000
    448       8.6010      0.00000
    449       8.6485      0.00000
    450       8.6863      0.00000
    451       8.7077      0.00000
    452       8.7301      0.00000
    453       8.7567      0.00000
    454       8.7983      0.00000
    455       8.8187      0.00000
    456       8.8296      0.00000
    457       8.8611      0.00000
    458       8.8791      0.00000
    459       8.8992      0.00000
    460       8.9097      0.00000
    461       8.9410      0.00000
    462       8.9748      0.00000
    463       8.9987      0.00000
    464       9.0121      0.00000
    465       9.0241      0.00000
    466       9.0302      0.00000
    467       9.0861      0.00000
    468       9.0917      0.00000
    469       9.1151      0.00000
    470       9.1299      0.00000
    471       9.1489      0.00000
    472       9.1672      0.00000
    473       9.1791      0.00000
    474       9.1972      0.00000
    475       9.2010      0.00000
    476       9.2169      0.00000
    477       9.2265      0.00000
    478       9.2571      0.00000
    479       9.2637      0.00000
    480       9.2719      0.00000
    481       9.2913      0.00000
    482       9.3131      0.00000
    483       9.3184      0.00000
    484       9.3364      0.00000
    485       9.3599      0.00000
    486       9.3678      0.00000
    487       9.3836      0.00000
    488       9.3965      0.00000
    489       9.4022      0.00000
    490       9.4103      0.00000
    491       9.4185      0.00000
    492       9.4431      0.00000
    493       9.4581      0.00000
    494       9.4683      0.00000
    495       9.4845      0.00000
    496       9.5166      0.00000
    497       9.5238      0.00000
    498       9.5413      0.00000
    499       9.5441      0.00000
    500       9.5628      0.00000
    501       9.5741      0.00000
    502       9.5918      0.00000
    503       9.6035      0.00000
    504       9.6093      0.00000
    505       9.6146      0.00000
    506       9.6429      0.00000
    507       9.6487      0.00000
    508       9.6706      0.00000
    509       9.6783      0.00000
    510       9.6881      0.00000
    511       9.7004      0.00000
    512       9.7131      0.00000
    513       9.7263      0.00000
    514       9.7313      0.00000
    515       9.7653      0.00000
    516       9.7737      0.00000
    517       9.7975      0.00000
    518       9.8190      0.00000
    519       9.8248      0.00000
    520       9.8317      0.00000
    521       9.8478      0.00000
    522       9.8829      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3019      2.00000
      2     -36.2531      2.00000
      3     -36.2289      2.00000
      4     -36.1749      2.00000
      5     -36.1348      2.00000
      6     -36.1330      2.00000
      7     -36.1210      2.00000
      8     -36.0158      2.00000
      9     -35.9865      2.00000
     10     -35.9153      2.00000
     11     -35.8396      2.00000
     12     -35.8285      2.00000
     13     -35.8212      2.00000
     14     -35.8082      2.00000
     15     -35.7652      2.00000
     16     -35.7416      2.00000
     17     -35.7052      2.00000
     18     -35.7006      2.00000
     19     -35.6897      2.00000
     20     -35.6873      2.00000
     21     -35.6390      2.00000
     22     -35.5662      2.00000
     23     -35.5610      2.00000
     24     -35.5549      2.00000
     25     -35.5115      2.00000
     26     -35.5022      2.00000
     27     -35.4956      2.00000
     28     -35.4474      2.00000
     29     -35.4429      2.00000
     30     -35.4362      2.00000
     31     -19.2565      2.00000
     32     -18.6584      2.00000
     33     -18.5493      2.00000
     34     -18.4456      2.00000
     35     -18.3768      2.00000
     36     -18.3443      2.00000
     37     -18.3350      2.00000
     38     -18.2514      2.00000
     39     -18.2271      2.00000
     40     -18.1922      2.00000
     41     -18.1306      2.00000
     42     -18.0929      2.00000
     43     -18.0523      2.00000
     44     -18.0314      2.00000
     45     -18.0087      2.00000
     46     -17.9976      2.00000
     47     -17.9768      2.00000
     48     -17.9207      2.00000
     49     -17.8524      2.00000
     50     -17.6239      2.00000
     51     -17.6081      2.00000
     52     -17.5428      2.00000
     53     -17.4727      2.00000
     54     -17.4668      2.00000
     55     -17.4429      2.00000
     56     -17.4305      2.00000
     57     -17.3903      2.00000
     58     -17.3780      2.00000
     59     -17.3412      2.00000
     60     -17.3207      2.00000
     61     -17.3123      2.00000
     62     -17.3056      2.00000
     63     -17.2734      2.00000
     64     -17.2572      2.00000
     65     -17.2434      2.00000
     66     -17.2220      2.00000
     67     -17.2030      2.00000
     68     -17.1983      2.00000
     69     -17.1914      2.00000
     70     -17.1849      2.00000
     71     -17.1653      2.00000
     72     -17.1334      2.00000
     73     -17.1164      2.00000
     74     -17.1012      2.00000
     75     -17.0964      2.00000
     76     -17.0913      2.00000
     77     -17.0787      2.00000
     78     -17.0669      2.00000
     79     -17.0611      2.00000
     80     -17.0528      2.00000
     81     -17.0395      2.00000
     82     -17.0215      2.00000
     83     -17.0123      2.00000
     84     -17.0089      2.00000
     85     -16.9902      2.00000
     86     -16.9830      2.00000
     87     -16.9778      2.00000
     88     -16.9695      2.00000
     89     -16.9549      2.00000
     90     -16.9525      2.00000
     91     -16.9337      2.00000
     92     -16.9270      2.00000
     93     -16.9040      2.00000
     94     -16.8873      2.00000
     95     -16.8806      2.00000
     96     -16.8779      2.00000
     97     -16.8668      2.00000
     98     -16.8577      2.00000
     99     -16.8464      2.00000
    100     -16.8372      2.00000
    101     -16.8276      2.00000
    102     -16.8143      2.00000
    103     -16.8055      2.00000
    104     -16.8009      2.00000
    105     -16.7935      2.00000
    106     -16.7832      2.00000
    107     -16.7772      2.00000
    108     -16.7647      2.00000
    109     -16.7554      2.00000
    110     -16.7535      2.00000
    111     -16.7422      2.00000
    112     -16.7351      2.00000
    113     -16.7140      2.00000
    114     -16.7069      2.00000
    115     -16.7039      2.00000
    116     -16.6992      2.00000
    117     -16.6879      2.00000
    118     -16.6702      2.00000
    119     -16.6603      2.00000
    120     -16.6362      2.00000
    121     -16.6267      2.00000
    122     -16.6214      2.00000
    123     -16.6055      2.00000
    124     -16.5916      2.00000
    125     -16.5853      2.00000
    126     -16.5821      2.00000
    127     -16.5758      2.00000
    128     -16.5606      2.00000
    129     -16.5518      2.00000
    130     -16.5459      2.00000
    131     -16.5330      2.00000
    132     -16.4995      2.00000
    133     -16.4766      2.00000
    134     -16.4544      2.00000
    135     -16.4383      2.00000
    136     -16.4079      2.00000
    137     -16.3968      2.00000
    138     -16.3747      2.00000
    139     -16.3451      2.00000
    140     -15.7317      2.00000
    141     -15.6901      2.00000
    142     -15.6334      2.00000
    143     -15.6273      2.00000
    144     -15.5437      2.00000
    145     -15.5036      2.00000
    146     -15.4960      2.00000
    147     -15.4529      2.00000
    148     -15.4274      2.00000
    149     -15.4056      2.00000
    150     -15.3847      2.00000
    151     -15.3712      2.00000
    152     -15.3594      2.00000
    153     -15.3459      2.00000
    154     -15.3306      2.00000
    155     -15.3172      2.00000
    156     -15.2916      2.00000
    157     -15.2825      2.00000
    158     -15.2507      2.00000
    159     -15.2420      2.00000
    160     -15.2172      2.00000
    161     -15.2028      2.00000
    162     -15.1943      2.00000
    163     -15.1855      2.00000
    164     -15.1838      2.00000
    165     -15.1750      2.00000
    166     -15.1597      2.00000
    167     -15.1505      2.00000
    168     -15.1385      2.00000
    169     -15.1139      2.00000
    170     -15.1022      2.00000
    171     -15.0893      2.00000
    172     -15.0725      2.00000
    173     -15.0553      2.00000
    174     -15.0468      2.00000
    175     -15.0344      2.00000
    176     -15.0089      2.00000
    177     -14.9991      2.00000
    178     -14.9880      2.00000
    179     -14.9747      2.00000
    180     -14.9555      2.00000
    181     -14.9363      2.00000
    182     -14.9229      2.00000
    183     -14.9118      2.00000
    184     -14.8983      2.00000
    185     -14.8937      2.00000
    186     -14.8679      2.00000
    187     -14.8561      2.00000
    188     -14.8429      2.00000
    189     -14.8332      2.00000
    190     -14.7928      2.00000
    191     -14.7726      2.00000
    192     -14.7645      2.00000
    193     -14.7439      2.00000
    194     -14.7169      2.00000
    195     -14.7104      2.00000
    196     -14.5796      2.00000
    197     -14.5216      2.00000
    198     -14.4592      2.00000
    199      -7.0655      2.00000
    200      -5.3988      2.00000
    201      -5.2927      2.00000
    202      -5.2612      2.00000
    203      -5.1089      2.00000
    204      -5.0589      2.00000
    205      -5.0117      2.00000
    206      -4.9677      2.00000
    207      -4.9486      2.00000
    208      -4.9350      2.00000
    209      -4.8871      2.00000
    210      -4.8018      2.00000
    211      -4.7938      2.00000
    212      -4.7496      2.00000
    213      -4.6993      2.00000
    214      -4.6777      2.00000
    215      -4.6637      2.00000
    216      -4.6090      2.00000
    217      -4.5393      2.00000
    218      -3.6949      2.00000
    219      -3.4947      2.00000
    220      -3.3813      2.00000
    221      -3.2681      2.00000
    222      -3.2390      2.00000
    223      -3.1389      2.00000
    224      -3.1244      2.00000
    225      -3.0956      2.00000
    226      -3.0633      2.00000
    227      -3.0475      2.00000
    228      -3.0126      2.00000
    229      -2.9902      2.00000
    230      -2.9720      2.00000
    231      -2.9676      2.00000
    232      -2.9606      2.00000
    233      -2.9110      2.00000
    234      -2.8923      2.00000
    235      -2.8767      2.00000
    236      -2.8040      2.00000
    237      -2.7959      2.00000
    238      -2.7844      2.00000
    239      -2.7494      2.00000
    240      -2.7441      2.00000
    241      -2.7276      2.00000
    242      -2.7188      2.00000
    243      -2.7144      2.00000
    244      -2.7010      2.00000
    245      -2.6942      2.00000
    246      -2.6807      2.00000
    247      -2.6602      2.00000
    248      -2.6457      2.00000
    249      -2.6193      2.00000
    250      -2.6071      2.00000
    251      -2.5926      2.00000
    252      -2.5592      2.00000
    253      -2.5505      2.00000
    254      -2.5427      2.00000
    255      -2.5166      2.00000
    256      -2.4964      2.00000
    257      -2.4789      2.00000
    258      -2.4561      2.00000
    259      -2.4425      2.00000
    260      -2.3956      2.00000
    261      -2.3891      2.00000
    262      -2.3769      2.00000
    263      -2.3398      2.00000
    264      -2.3313      2.00000
    265      -2.2946      2.00000
    266      -2.2707      2.00000
    267      -2.2275      2.00000
    268      -2.2166      2.00000
    269      -2.1920      2.00000
    270      -2.1822      2.00000
    271      -2.1578      2.00000
    272      -2.1363      2.00000
    273      -2.1190      2.00000
    274      -2.0925      2.00000
    275      -2.0530      2.00000
    276      -1.9714      2.00000
    277      -1.7528      2.00000
    278      -1.6524      2.00000
    279      -1.1977      2.00000
    280      -1.1496      2.00000
    281      -1.0832      2.00000
    282      -1.0631      2.00000
    283      -0.9908      2.00000
    284      -0.9508      2.00000
    285      -0.9358      2.00000
    286      -0.8921      2.00000
    287      -0.8507      2.00000
    288      -0.8220      2.00000
    289      -0.7970      2.00000
    290      -0.7768      2.00000
    291      -0.7455      2.00000
    292      -0.7301      2.00000
    293      -0.7199      2.00000
    294      -0.7089      2.00000
    295      -0.6827      2.00000
    296      -0.6633      2.00000
    297      -0.6479      2.00000
    298      -0.6403      2.00000
    299      -0.6260      2.00000
    300      -0.6137      2.00000
    301      -0.5860      2.00000
    302      -0.5614      2.00000
    303      -0.5371      2.00000
    304      -0.5358      2.00000
    305      -0.5332      2.00000
    306      -0.4875      2.00000
    307      -0.4752      2.00000
    308      -0.4595      2.00000
    309      -0.4463      2.00000
    310      -0.4284      2.00000
    311      -0.3949      2.00000
    312      -0.3896      2.00000
    313      -0.3693      2.00000
    314      -0.3549      2.00000
    315      -0.3393      2.00000
    316      -0.3198      2.00000
    317      -0.3117      2.00000
    318      -0.2971      2.00000
    319      -0.2870      2.00000
    320      -0.2683      2.00000
    321      -0.2632      2.00000
    322      -0.2335      2.00000
    323      -0.2318      2.00000
    324      -0.2229      2.00000
    325      -0.2083      2.00000
    326      -0.2018      2.00000
    327      -0.1703      2.00000
    328      -0.1554      2.00000
    329      -0.1412      2.00000
    330      -0.1311      2.00000
    331      -0.1133      2.00000
    332      -0.0984      2.00000
    333      -0.0696      2.00000
    334      -0.0589      2.00000
    335      -0.0271      2.00000
    336      -0.0109      2.00000
    337      -0.0029      2.00000
    338       0.0127      2.00000
    339       0.0353      2.00000
    340       0.0516      2.00000
    341       0.0641      2.00000
    342       0.0761      2.00000
    343       0.0914      2.00000
    344       0.1368      2.00000
    345       0.1661      2.00000
    346       0.1707      2.00000
    347       0.1910      2.00000
    348       0.2145      2.00000
    349       0.2285      2.00000
    350       0.2522      2.00000
    351       0.2544      2.00000
    352       0.2833      2.00000
    353       0.3064      2.00000
    354       0.3324      2.00000
    355       0.3404      2.00000
    356       0.3837      2.00000
    357       0.4065      2.00000
    358       0.4254      2.00000
    359       0.4511      2.00000
    360       0.4789      2.00000
    361       0.4866      2.00000
    362       0.5174      2.00000
    363       0.5508      2.00000
    364       0.5670      2.00000
    365       0.6415      2.00000
    366       0.6778      2.00000
    367       0.6946      2.00000
    368       0.7207      2.00000
    369       0.7321      2.00000
    370       0.7931      2.00000
    371       0.8823      2.00000
    372       0.9156      2.00000
    373       0.9495      2.00000
    374       0.9738      2.00000
    375       1.0136      2.00000
    376       1.0396      2.00000
    377       1.0625      2.00000
    378       1.0859      2.00000
    379       1.0902      2.00000
    380       1.1067      2.00000
    381       1.1138      2.00000
    382       1.1470      2.00000
    383       1.1652      2.00000
    384       1.1970      2.00000
    385       1.2013      2.00000
    386       1.2063      2.00000
    387       1.2343      2.00000
    388       1.2417      2.00000
    389       1.2567      2.00000
    390       1.2653      2.00000
    391       1.2770      2.00000
    392       1.2951      2.00000
    393       1.3119      2.00000
    394       1.3303      2.00000
    395       1.3472      2.00000
    396       1.3519      2.00000
    397       1.3684      2.00000
    398       1.3829      2.00000
    399       1.4056      2.00000
    400       1.4185      2.00000
    401       1.4363      2.00000
    402       1.4424      2.00000
    403       1.4452      2.00000
    404       1.4617      2.00000
    405       1.4755      2.00000
    406       1.4923      2.00000
    407       1.4948      2.00000
    408       1.5001      2.00000
    409       1.5145      2.00000
    410       1.5236      2.00000
    411       1.5567      2.00000
    412       1.5759      2.00000
    413       1.5901      2.00000
    414       1.6069      2.00000
    415       1.6145      2.00000
    416       1.6222      2.00000
    417       1.6373      2.00000
    418       1.6693      2.00000
    419       1.6873      2.00000
    420       1.7112      2.00000
    421       1.7244      2.00000
    422       1.7369      2.00000
    423       1.7552      2.00000
    424       1.7814      2.00000
    425       1.7983      2.00000
    426       1.8099      2.00000
    427       1.8321      2.00000
    428       1.8800      2.00000
    429       1.9292      2.00000
    430       1.9600      2.00000
    431       1.9942      2.00000
    432       2.0390      2.00000
    433       7.1955      0.00000
    434       7.8659      0.00000
    435       7.9897      0.00000
    436       8.0849      0.00000
    437       8.1099      0.00000
    438       8.1545      0.00000
    439       8.2761      0.00000
    440       8.2890      0.00000
    441       8.3852      0.00000
    442       8.4568      0.00000
    443       8.4690      0.00000
    444       8.4883      0.00000
    445       8.5240      0.00000
    446       8.5749      0.00000
    447       8.6160      0.00000
    448       8.6229      0.00000
    449       8.6597      0.00000
    450       8.6855      0.00000
    451       8.7316      0.00000
    452       8.7500      0.00000
    453       8.7656      0.00000
    454       8.7867      0.00000
    455       8.8160      0.00000
    456       8.8357      0.00000
    457       8.8696      0.00000
    458       8.8870      0.00000
    459       8.9113      0.00000
    460       8.9259      0.00000
    461       8.9370      0.00000
    462       8.9573      0.00000
    463       8.9871      0.00000
    464       9.0099      0.00000
    465       9.0245      0.00000
    466       9.0315      0.00000
    467       9.0601      0.00000
    468       9.0957      0.00000
    469       9.1054      0.00000
    470       9.1350      0.00000
    471       9.1441      0.00000
    472       9.1544      0.00000
    473       9.1657      0.00000
    474       9.1897      0.00000
    475       9.1912      0.00000
    476       9.2107      0.00000
    477       9.2215      0.00000
    478       9.2358      0.00000
    479       9.2659      0.00000
    480       9.2775      0.00000
    481       9.2957      0.00000
    482       9.3056      0.00000
    483       9.3227      0.00000
    484       9.3464      0.00000
    485       9.3525      0.00000
    486       9.3539      0.00000
    487       9.3707      0.00000
    488       9.3814      0.00000
    489       9.4057      0.00000
    490       9.4211      0.00000
    491       9.4308      0.00000
    492       9.4434      0.00000
    493       9.4593      0.00000
    494       9.4825      0.00000
    495       9.5027      0.00000
    496       9.5199      0.00000
    497       9.5261      0.00000
    498       9.5362      0.00000
    499       9.5443      0.00000
    500       9.5566      0.00000
    501       9.5756      0.00000
    502       9.5860      0.00000
    503       9.5987      0.00000
    504       9.6065      0.00000
    505       9.6206      0.00000
    506       9.6335      0.00000
    507       9.6505      0.00000
    508       9.6661      0.00000
    509       9.6711      0.00000
    510       9.6874      0.00000
    511       9.6915      0.00000
    512       9.7182      0.00000
    513       9.7337      0.00000
    514       9.7402      0.00000
    515       9.7432      0.00000
    516       9.7716      0.00000
    517       9.8146      0.00000
    518       9.8166      0.00000
    519       9.8313      0.00000
    520       9.8390      0.00000
    521       9.8616      0.00000
    522       9.8683      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3019      2.00000
      2     -36.2531      2.00000
      3     -36.2289      2.00000
      4     -36.1749      2.00000
      5     -36.1348      2.00000
      6     -36.1330      2.00000
      7     -36.1210      2.00000
      8     -36.0158      2.00000
      9     -35.9865      2.00000
     10     -35.9153      2.00000
     11     -35.8396      2.00000
     12     -35.8285      2.00000
     13     -35.8212      2.00000
     14     -35.8082      2.00000
     15     -35.7652      2.00000
     16     -35.7416      2.00000
     17     -35.7052      2.00000
     18     -35.7006      2.00000
     19     -35.6897      2.00000
     20     -35.6873      2.00000
     21     -35.6390      2.00000
     22     -35.5662      2.00000
     23     -35.5610      2.00000
     24     -35.5549      2.00000
     25     -35.5115      2.00000
     26     -35.5022      2.00000
     27     -35.4956      2.00000
     28     -35.4474      2.00000
     29     -35.4429      2.00000
     30     -35.4362      2.00000
     31     -19.2547      2.00000
     32     -18.6511      2.00000
     33     -18.5564      2.00000
     34     -18.4482      2.00000
     35     -18.3958      2.00000
     36     -18.3416      2.00000
     37     -18.3039      2.00000
     38     -18.2713      2.00000
     39     -18.2157      2.00000
     40     -18.2035      2.00000
     41     -18.1347      2.00000
     42     -18.0915      2.00000
     43     -18.0400      2.00000
     44     -18.0338      2.00000
     45     -18.0141      2.00000
     46     -18.0063      2.00000
     47     -17.9788      2.00000
     48     -17.9161      2.00000
     49     -17.8526      2.00000
     50     -17.6424      2.00000
     51     -17.5892      2.00000
     52     -17.4994      2.00000
     53     -17.4725      2.00000
     54     -17.4676      2.00000
     55     -17.4555      2.00000
     56     -17.4418      2.00000
     57     -17.3884      2.00000
     58     -17.3734      2.00000
     59     -17.3447      2.00000
     60     -17.3298      2.00000
     61     -17.3203      2.00000
     62     -17.2966      2.00000
     63     -17.2844      2.00000
     64     -17.2507      2.00000
     65     -17.2336      2.00000
     66     -17.2196      2.00000
     67     -17.2108      2.00000
     68     -17.1914      2.00000
     69     -17.1886      2.00000
     70     -17.1692      2.00000
     71     -17.1651      2.00000
     72     -17.1568      2.00000
     73     -17.1337      2.00000
     74     -17.1246      2.00000
     75     -17.0991      2.00000
     76     -17.0884      2.00000
     77     -17.0735      2.00000
     78     -17.0628      2.00000
     79     -17.0593      2.00000
     80     -17.0390      2.00000
     81     -17.0324      2.00000
     82     -17.0203      2.00000
     83     -17.0189      2.00000
     84     -16.9950      2.00000
     85     -16.9848      2.00000
     86     -16.9786      2.00000
     87     -16.9755      2.00000
     88     -16.9662      2.00000
     89     -16.9517      2.00000
     90     -16.9444      2.00000
     91     -16.9367      2.00000
     92     -16.9223      2.00000
     93     -16.9181      2.00000
     94     -16.9125      2.00000
     95     -16.8839      2.00000
     96     -16.8782      2.00000
     97     -16.8677      2.00000
     98     -16.8567      2.00000
     99     -16.8470      2.00000
    100     -16.8369      2.00000
    101     -16.8328      2.00000
    102     -16.8175      2.00000
    103     -16.8070      2.00000
    104     -16.7978      2.00000
    105     -16.7844      2.00000
    106     -16.7810      2.00000
    107     -16.7723      2.00000
    108     -16.7687      2.00000
    109     -16.7531      2.00000
    110     -16.7488      2.00000
    111     -16.7382      2.00000
    112     -16.7333      2.00000
    113     -16.7180      2.00000
    114     -16.7073      2.00000
    115     -16.7049      2.00000
    116     -16.6964      2.00000
    117     -16.6823      2.00000
    118     -16.6722      2.00000
    119     -16.6643      2.00000
    120     -16.6402      2.00000
    121     -16.6266      2.00000
    122     -16.6226      2.00000
    123     -16.6055      2.00000
    124     -16.5950      2.00000
    125     -16.5890      2.00000
    126     -16.5821      2.00000
    127     -16.5748      2.00000
    128     -16.5611      2.00000
    129     -16.5495      2.00000
    130     -16.5472      2.00000
    131     -16.5338      2.00000
    132     -16.4992      2.00000
    133     -16.4761      2.00000
    134     -16.4509      2.00000
    135     -16.4372      2.00000
    136     -16.4079      2.00000
    137     -16.3988      2.00000
    138     -16.3730      2.00000
    139     -16.3462      2.00000
    140     -15.7484      2.00000
    141     -15.6798      2.00000
    142     -15.6468      2.00000
    143     -15.5986      2.00000
    144     -15.5463      2.00000
    145     -15.4945      2.00000
    146     -15.4883      2.00000
    147     -15.4537      2.00000
    148     -15.4491      2.00000
    149     -15.4045      2.00000
    150     -15.3922      2.00000
    151     -15.3767      2.00000
    152     -15.3409      2.00000
    153     -15.3369      2.00000
    154     -15.3198      2.00000
    155     -15.3167      2.00000
    156     -15.3077      2.00000
    157     -15.2822      2.00000
    158     -15.2486      2.00000
    159     -15.2375      2.00000
    160     -15.2183      2.00000
    161     -15.2123      2.00000
    162     -15.1984      2.00000
    163     -15.1909      2.00000
    164     -15.1764      2.00000
    165     -15.1743      2.00000
    166     -15.1639      2.00000
    167     -15.1528      2.00000
    168     -15.1337      2.00000
    169     -15.1085      2.00000
    170     -15.0970      2.00000
    171     -15.0883      2.00000
    172     -15.0783      2.00000
    173     -15.0514      2.00000
    174     -15.0485      2.00000
    175     -15.0415      2.00000
    176     -15.0090      2.00000
    177     -15.0013      2.00000
    178     -14.9888      2.00000
    179     -14.9752      2.00000
    180     -14.9553      2.00000
    181     -14.9365      2.00000
    182     -14.9214      2.00000
    183     -14.9109      2.00000
    184     -14.8942      2.00000
    185     -14.8898      2.00000
    186     -14.8716      2.00000
    187     -14.8561      2.00000
    188     -14.8437      2.00000
    189     -14.8294      2.00000
    190     -14.7972      2.00000
    191     -14.7738      2.00000
    192     -14.7627      2.00000
    193     -14.7472      2.00000
    194     -14.7191      2.00000
    195     -14.7125      2.00000
    196     -14.5795      2.00000
    197     -14.5214      2.00000
    198     -14.4595      2.00000
    199      -7.0655      2.00000
    200      -5.4087      2.00000
    201      -5.3180      2.00000
    202      -5.2144      2.00000
    203      -5.1066      2.00000
    204      -5.0629      2.00000
    205      -4.9979      2.00000
    206      -4.9775      2.00000
    207      -4.9605      2.00000
    208      -4.9307      2.00000
    209      -4.8854      2.00000
    210      -4.8015      2.00000
    211      -4.7896      2.00000
    212      -4.7562      2.00000
    213      -4.7047      2.00000
    214      -4.6791      2.00000
    215      -4.6602      2.00000
    216      -4.6046      2.00000
    217      -4.5394      2.00000
    218      -3.6742      2.00000
    219      -3.4954      2.00000
    220      -3.3761      2.00000
    221      -3.2536      2.00000
    222      -3.2312      2.00000
    223      -3.1342      2.00000
    224      -3.1192      2.00000
    225      -3.0845      2.00000
    226      -3.0666      2.00000
    227      -3.0429      2.00000
    228      -3.0111      2.00000
    229      -2.9863      2.00000
    230      -2.9705      2.00000
    231      -2.9637      2.00000
    232      -2.9446      2.00000
    233      -2.9276      2.00000
    234      -2.8941      2.00000
    235      -2.8707      2.00000
    236      -2.8456      2.00000
    237      -2.8007      2.00000
    238      -2.7864      2.00000
    239      -2.7640      2.00000
    240      -2.7445      2.00000
    241      -2.7352      2.00000
    242      -2.7338      2.00000
    243      -2.7196      2.00000
    244      -2.7119      2.00000
    245      -2.6843      2.00000
    246      -2.6676      2.00000
    247      -2.6566      2.00000
    248      -2.6297      2.00000
    249      -2.6258      2.00000
    250      -2.6012      2.00000
    251      -2.5917      2.00000
    252      -2.5628      2.00000
    253      -2.5543      2.00000
    254      -2.5494      2.00000
    255      -2.5153      2.00000
    256      -2.4992      2.00000
    257      -2.4771      2.00000
    258      -2.4423      2.00000
    259      -2.4245      2.00000
    260      -2.4057      2.00000
    261      -2.3933      2.00000
    262      -2.3837      2.00000
    263      -2.3470      2.00000
    264      -2.3322      2.00000
    265      -2.2943      2.00000
    266      -2.2714      2.00000
    267      -2.2585      2.00000
    268      -2.2272      2.00000
    269      -2.2080      2.00000
    270      -2.1787      2.00000
    271      -2.1723      2.00000
    272      -2.1437      2.00000
    273      -2.1181      2.00000
    274      -2.0881      2.00000
    275      -2.0400      2.00000
    276      -1.9742      2.00000
    277      -1.7798      2.00000
    278      -1.6539      2.00000
    279      -1.2144      2.00000
    280      -1.1293      2.00000
    281      -1.0506      2.00000
    282      -1.0483      2.00000
    283      -0.9983      2.00000
    284      -0.9662      2.00000
    285      -0.9450      2.00000
    286      -0.8697      2.00000
    287      -0.8507      2.00000
    288      -0.8080      2.00000
    289      -0.7959      2.00000
    290      -0.7783      2.00000
    291      -0.7619      2.00000
    292      -0.7351      2.00000
    293      -0.7148      2.00000
    294      -0.7028      2.00000
    295      -0.6972      2.00000
    296      -0.6777      2.00000
    297      -0.6624      2.00000
    298      -0.6296      2.00000
    299      -0.6224      2.00000
    300      -0.6180      2.00000
    301      -0.6060      2.00000
    302      -0.5607      2.00000
    303      -0.5467      2.00000
    304      -0.5348      2.00000
    305      -0.5193      2.00000
    306      -0.4904      2.00000
    307      -0.4609      2.00000
    308      -0.4483      2.00000
    309      -0.4363      2.00000
    310      -0.4261      2.00000
    311      -0.3855      2.00000
    312      -0.3747      2.00000
    313      -0.3648      2.00000
    314      -0.3473      2.00000
    315      -0.3410      2.00000
    316      -0.3129      2.00000
    317      -0.3062      2.00000
    318      -0.2994      2.00000
    319      -0.2863      2.00000
    320      -0.2783      2.00000
    321      -0.2673      2.00000
    322      -0.2344      2.00000
    323      -0.2259      2.00000
    324      -0.2128      2.00000
    325      -0.2072      2.00000
    326      -0.1949      2.00000
    327      -0.1775      2.00000
    328      -0.1590      2.00000
    329      -0.1384      2.00000
    330      -0.1299      2.00000
    331      -0.1153      2.00000
    332      -0.1112      2.00000
    333      -0.0871      2.00000
    334      -0.0633      2.00000
    335      -0.0387      2.00000
    336      -0.0057      2.00000
    337       0.0034      2.00000
    338       0.0167      2.00000
    339       0.0497      2.00000
    340       0.0565      2.00000
    341       0.0680      2.00000
    342       0.0872      2.00000
    343       0.1000      2.00000
    344       0.1285      2.00000
    345       0.1539      2.00000
    346       0.1806      2.00000
    347       0.2061      2.00000
    348       0.2163      2.00000
    349       0.2194      2.00000
    350       0.2465      2.00000
    351       0.2573      2.00000
    352       0.2828      2.00000
    353       0.3036      2.00000
    354       0.3364      2.00000
    355       0.3457      2.00000
    356       0.3823      2.00000
    357       0.4101      2.00000
    358       0.4166      2.00000
    359       0.4482      2.00000
    360       0.4767      2.00000
    361       0.4947      2.00000
    362       0.5256      2.00000
    363       0.5477      2.00000
    364       0.5621      2.00000
    365       0.6427      2.00000
    366       0.6754      2.00000
    367       0.6965      2.00000
    368       0.7108      2.00000
    369       0.7209      2.00000
    370       0.8658      2.00000
    371       0.8793      2.00000
    372       0.9103      2.00000
    373       0.9475      2.00000
    374       0.9882      2.00000
    375       1.0110      2.00000
    376       1.0184      2.00000
    377       1.0596      2.00000
    378       1.0700      2.00000
    379       1.0757      2.00000
    380       1.1174      2.00000
    381       1.1213      2.00000
    382       1.1300      2.00000
    383       1.1688      2.00000
    384       1.1796      2.00000
    385       1.2105      2.00000
    386       1.2180      2.00000
    387       1.2273      2.00000
    388       1.2411      2.00000
    389       1.2522      2.00000
    390       1.2680      2.00000
    391       1.2787      2.00000
    392       1.2909      2.00000
    393       1.3098      2.00000
    394       1.3305      2.00000
    395       1.3483      2.00000
    396       1.3622      2.00000
    397       1.3687      2.00000
    398       1.3913      2.00000
    399       1.4060      2.00000
    400       1.4086      2.00000
    401       1.4158      2.00000
    402       1.4321      2.00000
    403       1.4382      2.00000
    404       1.4578      2.00000
    405       1.4771      2.00000
    406       1.4825      2.00000
    407       1.4966      2.00000
    408       1.5080      2.00000
    409       1.5254      2.00000
    410       1.5455      2.00000
    411       1.5553      2.00000
    412       1.5698      2.00000
    413       1.5983      2.00000
    414       1.6023      2.00000
    415       1.6147      2.00000
    416       1.6167      2.00000
    417       1.6518      2.00000
    418       1.6557      2.00000
    419       1.6902      2.00000
    420       1.7094      2.00000
    421       1.7189      2.00000
    422       1.7334      2.00000
    423       1.7616      2.00000
    424       1.7779      2.00000
    425       1.7984      2.00000
    426       1.8085      2.00000
    427       1.8345      2.00000
    428       1.8795      2.00000
    429       1.9305      2.00000
    430       1.9624      2.00000
    431       1.9928      2.00000
    432       2.0384      2.00000
    433       7.1394      0.00000
    434       7.9280      0.00000
    435       7.9659      0.00000
    436       8.0655      0.00000
    437       8.1012      0.00000
    438       8.1486      0.00000
    439       8.2862      0.00000
    440       8.3154      0.00000
    441       8.3933      0.00000
    442       8.4703      0.00000
    443       8.4925      0.00000
    444       8.5107      0.00000
    445       8.5493      0.00000
    446       8.5722      0.00000
    447       8.5907      0.00000
    448       8.6157      0.00000
    449       8.6475      0.00000
    450       8.6707      0.00000
    451       8.6800      0.00000
    452       8.7298      0.00000
    453       8.7460      0.00000
    454       8.7995      0.00000
    455       8.8236      0.00000
    456       8.8340      0.00000
    457       8.8605      0.00000
    458       8.8774      0.00000
    459       8.9016      0.00000
    460       8.9347      0.00000
    461       8.9579      0.00000
    462       8.9776      0.00000
    463       9.0035      0.00000
    464       9.0054      0.00000
    465       9.0195      0.00000
    466       9.0458      0.00000
    467       9.0594      0.00000
    468       9.0985      0.00000
    469       9.1035      0.00000
    470       9.1175      0.00000
    471       9.1401      0.00000
    472       9.1613      0.00000
    473       9.1776      0.00000
    474       9.1981      0.00000
    475       9.2115      0.00000
    476       9.2235      0.00000
    477       9.2246      0.00000
    478       9.2416      0.00000
    479       9.2509      0.00000
    480       9.2673      0.00000
    481       9.2835      0.00000
    482       9.2942      0.00000
    483       9.3273      0.00000
    484       9.3332      0.00000
    485       9.3508      0.00000
    486       9.3622      0.00000
    487       9.3662      0.00000
    488       9.3849      0.00000
    489       9.3978      0.00000
    490       9.4210      0.00000
    491       9.4225      0.00000
    492       9.4346      0.00000
    493       9.4710      0.00000
    494       9.4755      0.00000
    495       9.4970      0.00000
    496       9.5110      0.00000
    497       9.5285      0.00000
    498       9.5450      0.00000
    499       9.5565      0.00000
    500       9.5610      0.00000
    501       9.5796      0.00000
    502       9.5804      0.00000
    503       9.6004      0.00000
    504       9.6156      0.00000
    505       9.6221      0.00000
    506       9.6361      0.00000
    507       9.6562      0.00000
    508       9.6681      0.00000
    509       9.6888      0.00000
    510       9.7025      0.00000
    511       9.7081      0.00000
    512       9.7172      0.00000
    513       9.7259      0.00000
    514       9.7546      0.00000
    515       9.7635      0.00000
    516       9.7810      0.00000
    517       9.7977      0.00000
    518       9.8190      0.00000
    519       9.8334      0.00000
    520       9.8441      0.00000
    521       9.8574      0.00000
    522       9.8706      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16927.72708-16788.08010-15841.51308    42.16900   -13.28376   -49.27943
  Hartree  5570.90615  5632.26793  6096.88363    18.61964     3.00493   -21.85073
  E(xc)   -4053.71989 -4053.13843 -4048.84677     0.18293    -0.22234    -0.11071
  Local   -1920.61307 -2100.29835 -3457.88592   -51.33416    -0.85996    64.62960
  n-local -2183.59640 -2182.84551 -2199.68003     1.37488     0.93220    -0.45467
  augment  1164.25494  1162.81784  1165.51796    -0.80453     0.58917     0.49972
  Kinetic 15137.80297 15113.66355 15072.03300   -14.75381     9.13897     6.21675
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78888   -51.70959   -49.58773    -4.54605    -0.70080    -0.34947
  in kB     -47.70933   -50.56542   -48.49050    -4.44546    -0.68529    -0.34173
  external pressure =      -48.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.952E+02 0.380E+01 0.975E+02   -.113E+03 0.575E+01 -.124E+03   0.178E+02 -.955E+01 0.266E+02   0.298E-04 -.894E-05 0.453E-03
   0.100E+03 -.109E+01 0.106E+03   -.121E+03 0.851E+01 -.132E+03   0.205E+02 -.743E+01 0.264E+02   -.625E-04 -.984E-04 0.571E-03
   0.105E+03 0.360E+01 0.895E+02   -.123E+03 0.641E+01 -.115E+03   0.177E+02 -.100E+02 0.256E+02   0.476E-04 -.132E-04 -.103E-02
   -.893E+02 0.240E+01 -.962E+02   0.106E+03 -.138E+02 0.123E+03   -.163E+02 0.114E+02 -.264E+02   -.284E-04 -.359E-04 0.368E-03
   -.108E+03 -.185E+01 -.104E+03   0.127E+03 -.731E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   -.365E-03 -.221E-03 -.117E-02
   -.889E+02 -.187E+01 -.104E+03   0.106E+03 -.868E+01 0.131E+03   -.167E+02 0.106E+02 -.276E+02   -.281E-05 -.616E-04 0.640E-03
   -.501E+02 0.789E+02 0.974E+02   0.509E+02 -.988E+02 -.124E+03   -.860E+00 0.199E+02 0.266E+02   0.842E-05 0.445E-04 0.458E-03
   -.585E+02 0.810E+02 0.105E+03   0.627E+02 -.102E+03 -.132E+03   -.422E+01 0.209E+02 0.268E+02   -.481E-04 0.330E-05 0.533E-03
   -.578E+02 0.896E+02 0.856E+02   0.582E+02 -.110E+03 -.111E+03   -.463E+00 0.204E+02 0.250E+02   0.191E-03 0.274E-04 -.996E-03
   0.429E+02 -.731E+02 -.918E+02   -.413E+02 0.927E+02 0.118E+03   -.157E+01 -.196E+02 -.263E+02   0.114E-03 -.336E-04 0.398E-03
   0.659E+02 -.851E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   0.172E-03 -.220E-03 -.116E-02
   0.452E+02 -.755E+02 -.104E+03   -.445E+02 0.952E+02 0.131E+03   -.645E+00 -.197E+02 -.274E+02   0.416E-04 0.605E-05 0.676E-03
   -.420E+02 -.821E+02 0.981E+02   0.587E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.215E-04 -.115E-04 0.450E-03
   -.406E+02 -.842E+02 0.102E+03   0.579E+02 0.940E+02 -.129E+03   -.173E+02 -.992E+01 0.274E+02   0.106E-03 0.448E-03 0.573E-03
   -.454E+02 -.897E+02 0.984E+02   0.626E+02 0.993E+02 -.124E+03   -.172E+02 -.967E+01 0.259E+02   -.154E-03 0.122E-03 -.108E-02
   0.388E+02 0.722E+02 -.106E+03   -.557E+02 -.798E+02 0.134E+03   0.169E+02 0.755E+01 -.276E+02   0.172E-04 0.232E-03 0.255E-03
   0.503E+02 0.794E+02 -.971E+02   -.677E+02 -.885E+02 0.125E+03   0.175E+02 0.912E+01 -.276E+02   0.169E-03 0.638E-03 -.136E-02
   0.414E+02 0.769E+02 -.105E+03   -.587E+02 -.859E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   -.250E-04 -.110E-04 0.587E-03
   -.913E+02 -.531E+01 0.996E+02   0.109E+03 -.373E+01 -.127E+03   -.174E+02 0.904E+01 0.272E+02   0.507E-04 0.165E-04 0.365E-04
   -.961E+02 -.352E+01 0.104E+03   0.112E+03 -.657E+01 -.133E+03   -.161E+02 0.101E+02 0.287E+02   0.960E-06 -.318E-03 -.391E-03
   -.927E+02 -.195E+01 0.991E+02   0.110E+03 -.767E+01 -.125E+03   -.171E+02 0.961E+01 0.263E+02   -.116E-03 -.842E-04 0.364E-03
   0.851E+02 -.423E+00 -.104E+03   -.101E+03 0.110E+02 0.132E+03   0.161E+02 -.106E+02 -.273E+02   -.434E-04 0.801E-05 -.451E-05
   0.871E+02 -.694E+01 -.869E+02   -.102E+03 0.182E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.221E-03 -.755E-04 0.116E-03
   0.849E+02 0.445E+01 -.106E+03   -.101E+03 0.573E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   0.830E-04 0.840E-04 -.563E-04
   0.526E+02 -.789E+02 0.992E+02   -.531E+02 0.990E+02 -.126E+03   0.427E+00 -.201E+02 0.272E+02   -.347E-04 -.603E-05 -.245E-04
   0.587E+02 -.763E+02 0.103E+03   -.580E+02 0.957E+02 -.132E+03   -.712E+00 -.193E+02 0.283E+02   0.612E-04 0.115E-03 -.383E-03
   0.504E+02 -.792E+02 0.995E+02   -.504E+02 0.987E+02 -.126E+03   0.439E-01 -.196E+02 0.266E+02   0.832E-04 -.117E-03 0.390E-03
   -.439E+02 0.750E+02 -.104E+03   0.425E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.273E+02   0.130E-04 -.272E-04 -.141E-04
   -.433E+02 0.806E+02 -.819E+02   0.401E+02 -.996E+02 0.108E+03   0.323E+01 0.191E+02 -.260E+02   0.275E-03 -.633E-04 0.843E-04
   -.471E+02 0.753E+02 -.105E+03   0.462E+02 -.951E+02 0.133E+03   0.871E+00 0.198E+02 -.282E+02   0.537E-05 0.117E-03 -.117E-03
   0.412E+02 0.842E+02 0.996E+02   -.578E+02 -.961E+02 -.126E+03   0.167E+02 0.119E+02 0.269E+02   0.765E-04 0.744E-04 -.141E-04
   0.487E+02 0.759E+02 0.104E+03   -.656E+02 -.872E+02 -.129E+03   0.168E+02 0.111E+02 0.259E+02   0.135E-03 0.129E-02 -.353E-03
   0.453E+02 0.817E+02 0.957E+02   -.625E+02 -.917E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.100E-03 0.194E-03 0.316E-03
   -.441E+02 -.755E+02 -.103E+03   0.617E+02 0.846E+02 0.130E+03   -.176E+02 -.904E+01 -.270E+02   0.395E-04 0.284E-04 0.311E-04
   -.503E+02 -.671E+02 -.949E+02   0.678E+02 0.757E+02 0.120E+03   -.175E+02 -.854E+01 -.254E+02   0.221E-04 0.635E-03 0.319E-03
   -.420E+02 -.804E+02 -.103E+03   0.597E+02 0.903E+02 0.131E+03   -.177E+02 -.983E+01 -.280E+02   -.125E-03 -.226E-03 0.364E-05
   -.654E+02 -.238E+02 -.428E+01   0.912E+02 0.429E+02 0.460E+01   -.257E+02 -.191E+02 -.310E+00   0.445E-04 0.600E-04 0.154E-03
   -.739E+02 -.243E+02 -.206E+00   0.998E+02 0.438E+02 0.125E+01   -.259E+02 -.196E+02 -.103E+01   0.659E-04 0.855E-04 0.413E-03
   -.648E+02 -.242E+02 -.346E+01   0.907E+02 0.430E+02 0.398E+01   -.259E+02 -.188E+02 -.525E+00   0.192E-03 0.103E-03 -.673E-03
   0.633E+02 0.251E+02 0.185E+01   -.892E+02 -.440E+02 -.213E+01   0.259E+02 0.189E+02 0.280E+00   0.758E-04 0.595E-04 0.946E-04
   0.736E+02 0.237E+02 0.651E+01   -.979E+02 -.446E+02 -.717E+01   0.243E+02 0.209E+02 0.664E+00   -.234E-03 0.118E-03 -.721E-03
   0.636E+02 0.234E+02 -.105E+01   -.893E+02 -.426E+02 0.108E+01   0.257E+02 0.192E+02 -.373E-01   0.255E-04 0.380E-04 0.609E-03
   0.523E+02 -.412E+02 -.420E+01   -.818E+02 0.540E+02 0.430E+01   0.295E+02 -.128E+02 -.896E-01   -.455E-04 0.201E-04 0.174E-03
   0.543E+02 -.324E+02 0.521E+00   -.839E+02 0.456E+02 -.675E+00   0.296E+02 -.132E+02 0.165E+00   0.480E-04 0.478E-04 0.491E-03
   0.510E+02 -.465E+02 -.111E+01   -.802E+02 0.595E+02 0.169E+01   0.292E+02 -.130E+02 -.596E+00   -.142E-03 -.686E-05 -.667E-03
   -.521E+02 0.477E+02 0.790E+00   0.812E+02 -.604E+02 -.127E+01   -.291E+02 0.127E+02 0.480E+00   -.340E-04 0.124E-03 0.804E-04
   -.573E+02 0.216E+02 0.823E+01   0.881E+02 -.318E+02 -.881E+01   -.308E+02 0.102E+02 0.602E+00   0.135E-04 0.612E-03 -.816E-03
   -.526E+02 0.430E+02 -.114E+01   0.821E+02 -.557E+02 0.104E+01   -.295E+02 0.127E+02 0.110E+00   -.773E-04 0.768E-04 0.571E-03
   0.110E+02 0.663E+02 0.256E+00   -.732E+01 -.981E+02 -.509E+00   -.373E+01 0.318E+02 0.256E+00   0.177E-04 -.707E-04 0.175E-03
   -.701E+00 0.667E+02 0.100E+02   0.556E+01 -.985E+02 -.103E+02   -.482E+01 0.318E+02 0.231E+00   -.261E-03 -.100E-03 0.555E-03
   0.104E+02 0.690E+02 -.353E+00   -.681E+01 -.101E+03 0.467E+00   -.362E+01 0.318E+02 -.119E+00   0.942E-04 -.132E-03 -.642E-03
   -.877E+01 -.702E+02 -.842E+01   0.525E+01 0.102E+03 0.913E+01   0.351E+01 -.320E+02 -.709E+00   0.495E-04 -.631E-04 0.877E-04
   0.370E+01 -.642E+02 0.125E+01   -.101E+02 0.958E+02 -.133E+01   0.640E+01 -.316E+02 0.818E-01   -.209E-03 -.124E-03 -.739E-03
   -.103E+02 -.664E+02 -.406E+01   0.655E+01 0.982E+02 0.444E+01   0.379E+01 -.319E+02 -.376E+00   -.587E-05 -.604E-04 0.589E-03
   -.859E+02 0.127E+02 0.130E+01   0.114E+03 0.204E+01 -.225E+01   -.285E+02 -.148E+02 0.959E+00   0.341E-07 -.726E-05 0.132E-03
   -.828E+02 0.345E+01 0.278E+02   0.111E+03 0.120E+02 -.316E+02   -.279E+02 -.155E+02 0.378E+01   -.559E-04 -.628E-04 0.553E-03
   -.874E+02 0.140E+02 -.752E-01   0.116E+03 0.944E+00 -.555E+00   -.286E+02 -.149E+02 0.642E+00   -.897E-04 -.570E-04 -.672E-03
   0.848E+02 -.145E+02 -.155E+01   -.113E+03 -.323E+00 0.984E+00   0.286E+02 0.148E+02 0.582E+00   0.252E-04 -.362E-04 0.173E-04
   0.640E+02 0.641E+01 -.122E+02   -.901E+02 -.231E+02 0.141E+02   0.261E+02 0.167E+02 -.193E+01   -.869E-05 -.162E-03 -.535E-03
   0.854E+02 -.134E+02 0.419E+00   -.114E+03 -.138E+01 -.801E+00   0.284E+02 0.148E+02 0.393E+00   0.234E-04 -.387E-04 0.497E-03
   0.325E+02 -.803E+02 0.261E+01   -.595E+02 0.975E+02 -.370E+01   0.270E+02 -.172E+02 0.110E+01   0.720E-05 0.352E-04 0.126E-03
   0.372E+02 -.730E+02 0.129E+02   -.645E+02 0.899E+02 -.158E+02   0.273E+02 -.169E+02 0.291E+01   0.117E-03 0.742E-06 0.485E-03
   0.325E+02 -.842E+02 0.261E+01   -.597E+02 0.102E+03 -.354E+01   0.272E+02 -.175E+02 0.946E+00   0.856E-04 -.294E-04 -.700E-03
   -.339E+02 0.840E+02 -.910E+00   0.611E+02 -.102E+03 0.258E+00   -.272E+02 0.175E+02 0.667E+00   0.350E-04 0.543E-04 0.102E-04
   -.493E+02 0.569E+02 -.196E+01   0.772E+02 -.708E+02 0.330E+01   -.278E+02 0.139E+02 -.136E+01   0.315E-03 -.295E-04 -.503E-03
   -.314E+02 0.807E+02 -.246E+01   0.584E+02 -.980E+02 0.239E+01   -.270E+02 0.173E+02 0.693E-01   0.556E-04 0.138E-04 0.510E-03
   0.551E+02 0.677E+02 -.387E+01   -.565E+02 -.998E+02 0.358E+01   0.145E+01 0.321E+02 0.301E+00   -.112E-04 0.309E-04 0.106E-03
   0.673E+02 0.732E+02 -.131E+01   -.700E+02 -.106E+03 0.147E+01   0.272E+01 0.323E+02 -.129E+00   0.893E-04 0.113E-03 0.328E-03
   0.551E+02 0.663E+02 -.255E+01   -.567E+02 -.985E+02 0.279E+01   0.154E+01 0.322E+02 -.215E+00   -.881E-04 0.171E-03 -.734E-03
   -.527E+02 -.667E+02 0.978E+01   0.541E+02 0.986E+02 -.120E+02   -.140E+01 -.319E+02 0.227E+01   0.185E-04 0.805E-04 -.265E-04
   -.423E+02 -.602E+02 0.140E+02   0.419E+02 0.915E+02 -.156E+02   0.298E+00 -.314E+02 0.151E+01   -.482E-05 0.311E-03 -.354E-03
   -.547E+02 -.682E+02 0.299E+01   0.561E+02 0.100E+03 -.383E+01   -.140E+01 -.321E+02 0.845E+00   -.862E-07 -.859E-05 0.473E-03
   -.129E+00 0.254E+00 0.282E+02   0.210E+00 0.581E-01 -.611E+02   -.821E-01 -.313E+00 0.329E+02   -.443E-05 -.293E-04 0.189E-03
   -.184E+02 -.436E+02 0.141E+02   0.283E+02 0.662E+02 -.348E+02   -.983E+01 -.226E+02 0.206E+02   -.472E-03 -.129E-02 0.247E-02
   0.147E+01 0.250E+01 0.428E+02   -.165E+01 -.250E+01 -.758E+02   0.185E+00 0.361E-02 0.330E+02   -.269E-04 -.101E-05 -.532E-03
   0.655E+00 -.880E+00 0.244E+02   -.301E+00 0.204E+01 -.572E+02   -.361E+00 -.117E+01 0.328E+02   -.185E-04 -.344E-04 -.158E-03
   0.224E+02 0.481E+02 -.610E+01   -.381E+02 -.853E+02 -.157E+01   0.158E+02 0.373E+02 0.751E+01   -.534E-03 -.617E-03 -.873E-03
   0.867E-01 0.415E+00 0.315E+02   -.141E+00 -.324E+00 -.644E+02   0.545E-01 -.897E-01 0.329E+02   0.266E-06 -.164E-04 0.726E-03
   0.106E+03 0.448E+02 -.174E+01   -.104E+03 -.457E+02 0.176E+01   -.192E+01 0.826E+00 -.245E-01   -.112E-04 0.280E-04 0.346E-03
   0.992E+02 0.407E+02 0.374E+01   -.969E+02 -.410E+02 -.397E+01   -.224E+01 0.286E+00 0.216E+00   0.126E-03 0.304E-03 0.861E-03
   0.110E+03 0.480E+02 0.126E+02   -.108E+03 -.488E+02 -.118E+02   -.184E+01 0.762E+00 -.706E+00   0.123E-03 0.457E-03 -.935E-03
   -.108E+03 -.475E+02 -.449E+01   0.106E+03 0.482E+02 0.409E+01   0.198E+01 -.784E+00 0.402E+00   -.510E-04 0.191E-04 0.165E-03
   -.108E+03 -.563E+02 0.408E+01   0.106E+03 0.554E+02 -.365E+01   0.264E+01 0.848E+00 -.437E+00   -.181E-03 -.208E-04 -.147E-02
   -.108E+03 -.481E+02 0.939E+01   0.106E+03 0.489E+02 -.889E+01   0.198E+01 -.770E+00 -.498E+00   -.784E-04 -.137E-03 0.101E-02
   -.955E+02 0.700E+02 -.103E+00   0.952E+02 -.679E+02 0.130E+00   0.324E+00 -.212E+01 -.282E-01   0.193E-04 -.614E-04 0.393E-03
   -.912E+02 0.559E+02 0.142E+01   0.909E+02 -.541E+02 -.235E+01   0.236E+00 -.177E+01 0.902E+00   0.234E-03 -.254E-03 0.978E-03
   -.958E+02 0.747E+02 0.159E+02   0.957E+02 -.727E+02 -.152E+02   0.105E+00 -.203E+01 -.697E+00   -.307E-03 -.173E-03 -.104E-02
   0.889E+02 -.747E+02 -.392E+01   -.887E+02 0.725E+02 0.359E+01   -.207E+00 0.213E+01 0.334E+00   -.156E-04 -.131E-03 0.923E-04
   0.123E+03 -.593E+02 0.409E+01   -.120E+03 0.571E+02 -.381E+01   -.319E+01 0.219E+01 -.278E+00   0.243E-03 -.231E-03 -.133E-02
   0.954E+02 -.694E+02 0.687E+01   -.951E+02 0.673E+02 -.638E+01   -.316E+00 0.210E+01 -.491E+00   0.710E-04 -.205E-06 0.106E-02
   -.110E+02 -.118E+03 0.104E+01   0.938E+01 0.116E+03 -.965E+00   0.162E+01 0.134E+01 -.801E-01   -.783E-05 -.543E-05 0.396E-03
   0.113E+02 -.105E+03 0.407E+00   -.122E+02 0.103E+03 -.115E+01   0.827E+00 0.145E+01 0.728E+00   -.231E-03 0.156E-03 0.934E-03
   -.922E+01 -.118E+03 0.182E+02   0.759E+01 0.117E+03 -.175E+02   0.163E+01 0.117E+01 -.709E+00   0.125E-03 -.282E-03 -.103E-02
   0.150E+02 0.113E+03 -.101E+02   -.132E+02 -.112E+03 0.951E+01   -.175E+01 -.129E+01 0.557E+00   -.269E-04 -.677E-05 0.116E-03
   -.320E+02 0.124E+03 0.460E+01   0.312E+02 -.121E+03 -.453E+01   0.670E+00 -.354E+01 -.643E-01   0.145E-03 0.177E-03 -.132E-02
   0.120E+02 0.118E+03 0.687E+01   -.104E+02 -.116E+03 -.637E+01   -.164E+01 -.131E+01 -.488E+00   0.238E-04 0.110E-03 0.107E-02
   0.968E+00 0.542E+01 -.618E+02   -.645E+00 -.546E+01 0.613E+02   -.323E+00 0.252E-01 0.462E+00   -.193E-04 -.601E-04 0.724E-03
   -.111E+02 0.303E+01 -.412E+02   0.108E+02 -.306E+01 0.418E+02   0.309E+00 0.179E-01 -.669E+00   0.261E-03 -.108E-03 -.201E-02
   0.154E+01 0.109E+01 -.533E+02   -.149E+01 -.107E+01 0.536E+02   -.539E-01 -.218E-01 -.347E+00   0.210E-04 -.156E-04 0.973E-03
   0.336E+01 0.153E+02 0.393E+02   -.330E+01 -.150E+02 -.400E+02   -.814E-01 -.328E+00 0.744E+00   0.171E-04 0.533E-04 0.646E-03
   0.204E+01 -.663E+01 0.637E+02   -.230E+01 0.662E+01 -.629E+02   0.252E+00 -.502E-04 -.827E+00   -.173E-03 0.922E-04 -.186E-02
   -.419E+00 -.350E+00 0.507E+02   0.437E+00 0.347E+00 -.507E+02   -.187E-01 0.486E-02 -.498E-01   -.244E-04 0.516E-04 0.100E-02
   0.469E+01 0.138E+01 -.643E+02   -.456E+01 -.138E+01 0.641E+02   -.134E+00 -.750E-02 0.219E+00   -.749E-05 0.421E-04 -.258E-04
   0.774E+01 -.174E+02 -.487E+02   -.805E+01 0.172E+02 0.482E+02   0.301E+00 0.249E+00 0.517E+00   -.880E-04 0.839E-04 0.117E-03
   0.187E+01 0.877E+00 -.420E+02   -.183E+01 -.865E+00 0.429E+02   -.370E-01 -.180E-01 -.922E+00   -.101E-03 0.683E-04 0.352E-03
   -.621E+01 0.262E+01 0.416E+02   0.616E+01 -.262E+01 -.420E+02   0.402E-01 -.125E-02 0.450E+00   0.338E-04 -.186E-04 0.367E-04
   -.154E+02 0.250E+02 0.458E+02   0.153E+02 -.248E+02 -.467E+02   0.543E-01 -.221E+00 0.898E+00   0.181E-03 -.985E-04 0.130E-03
   -.286E+01 -.181E+01 0.643E+02   0.277E+01 0.182E+01 -.637E+02   0.832E-01 -.936E-02 -.628E+00   0.112E-03 -.580E-04 0.124E-03
   0.102E+02 0.410E+02 -.587E+00   -.112E+02 -.402E+02 0.730E+00   0.100E+01 -.756E+00 -.166E+00   0.108E-04 -.272E-04 0.145E-03
   0.751E+01 0.312E+02 0.121E+02   -.864E+01 -.307E+02 -.120E+02   0.115E+01 -.571E+00 -.534E-01   -.761E-04 -.100E-03 0.409E-03
   0.865E+01 0.430E+02 -.214E+01   -.962E+01 -.422E+02 0.266E+01   0.992E+00 -.889E+00 -.511E+00   0.516E-04 -.846E-04 -.513E-03
   -.703E+01 -.432E+02 -.544E+00   0.803E+01 0.424E+02 0.453E+00   -.101E+01 0.824E+00 0.812E-01   0.347E-04 -.527E-04 0.820E-04
   -.203E+02 -.380E+02 -.142E+01   0.221E+02 0.369E+02 0.133E+01   -.177E+01 0.108E+01 0.124E+00   -.692E-04 -.196E-03 -.568E-03
   -.968E+01 -.415E+02 0.385E+00   0.107E+02 0.408E+02 -.137E-03   -.104E+01 0.772E+00 -.409E+00   -.143E-04 -.442E-04 0.471E-03
   -.408E+02 -.130E+02 -.352E+00   0.407E+02 0.117E+02 0.498E+00   0.178E+00 0.129E+01 -.166E+00   0.401E-05 0.351E-04 0.143E-03
   -.397E+02 -.109E+02 0.794E+01   0.396E+02 0.978E+01 -.825E+01   0.787E-01 0.115E+01 0.320E+00   0.639E-04 0.437E-04 0.381E-03
   -.423E+02 -.135E+02 -.213E+01   0.419E+02 0.123E+02 0.281E+01   0.358E+00 0.125E+01 -.660E+00   0.101E-03 0.681E-04 -.516E-03
   0.415E+02 0.143E+02 0.167E+01   -.412E+02 -.131E+02 -.168E+01   -.252E+00 -.123E+01 0.832E-02   0.257E-04 0.246E-04 0.809E-04
   0.495E+02 0.366E+01 0.136E+01   -.495E+02 -.157E+01 -.128E+01   -.946E-01 -.210E+01 -.687E-01   0.547E-04 0.145E-04 -.583E-03
   0.414E+02 0.122E+02 -.259E+00   -.412E+02 -.109E+02 0.589E+00   -.159E+00 -.129E+01 -.357E+00   0.180E-04 -.141E-04 0.483E-03
   0.316E+02 -.280E+02 -.214E+01   -.305E+02 0.285E+02 0.229E+01   -.115E+01 -.495E+00 -.176E+00   -.152E-04 0.549E-05 0.148E-03
   0.298E+02 -.233E+02 -.700E+00   -.292E+02 0.236E+02 0.652E-01   -.617E+00 -.328E+00 0.641E+00   0.363E-05 0.223E-03 0.415E-03
   0.321E+02 -.327E+02 0.800E-01   -.308E+02 0.330E+02 0.508E+00   -.130E+01 -.373E+00 -.574E+00   -.137E-03 0.174E-04 -.544E-03
   -.303E+02 0.287E+02 -.530E+00   0.290E+02 -.293E+02 0.442E+00   0.126E+01 0.590E+00 0.812E-01   -.205E-04 0.748E-04 0.478E-04
   -.212E+02 0.186E+02 0.935E+01   0.205E+02 -.198E+02 -.851E+01   0.754E+00 0.114E+01 -.807E+00   -.141E-04 0.423E-03 -.609E-03
   -.319E+02 0.290E+02 -.385E+00   0.307E+02 -.295E+02 0.842E+00   0.122E+01 0.500E+00 -.476E+00   0.225E-05 0.523E-04 0.449E-03
   0.105E+01 0.174E+01 -.761E+02   -.115E+01 -.201E+01 0.839E+02   0.946E-01 0.255E+00 -.782E+01   -.861E-05 -.208E-04 0.407E-04
   -.801E+01 -.179E+02 -.708E+02   0.937E+01 0.212E+02 0.782E+02   -.134E+01 -.309E+01 -.742E+01   -.378E-04 -.317E-04 -.238E-03
   -.141E+00 0.119E+00 -.755E+02   0.155E+00 -.136E+00 0.833E+02   -.136E-01 0.149E-01 -.784E+01   0.425E-06 -.208E-05 0.117E-03
   0.170E+00 0.662E+00 -.753E+02   -.196E+00 -.732E+00 0.832E+02   0.233E-01 0.671E-01 -.784E+01   -.171E-05 -.683E-05 0.745E-05
   -.126E+02 -.273E+02 0.525E+02   0.146E+02 0.321E+02 -.582E+02   -.192E+01 -.470E+01 0.574E+01   -.490E-04 -.708E-04 -.134E-03
   -.961E-01 0.563E+00 -.747E+02   0.119E+00 -.609E+00 0.825E+02   -.259E-01 0.424E-01 -.784E+01   -.209E-05 -.934E-06 0.233E-04
   0.160E+02 0.321E+02 -.516E+02   -.182E+02 -.372E+02 0.568E+02   0.230E+01 0.530E+01 -.514E+01   -.221E-05 -.241E-04 0.102E-03
 -----------------------------------------------------------------------------------------------
   -.197E+01 -.109E+02 -.119E+03   0.536E-12 -.291E-12 0.163E-12   0.197E+01 0.109E+02 0.119E+03   0.837E-05 0.192E-02 0.108E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84581      0.70611      0.42580         0.006898     -0.003000      0.015398
      2.68239      0.61586      7.41122         0.024043     -0.002116     -0.010680
      2.83859      0.68805     14.24082         0.006824      0.008623     -0.007658
      1.89224      7.54861      6.39104         0.010833     -0.003386     -0.006420
      2.03169      7.57379     13.26944         0.023065     -0.004112     -0.015276
      1.88969      7.55976     20.20705         0.013828     -0.004346      0.016933
      7.57249      2.12637      0.43860        -0.002445      0.008110      0.015594
      7.69998      2.08001      7.42028        -0.006991      0.008060     -0.012285
      7.51238      2.11728     14.26772        -0.028907      0.005269     -0.002285
     -2.64941      6.12852      6.35747        -0.018162      0.003078     -0.002431
     -2.85013      6.22342     13.24514        -0.006890      0.006323     -0.010202
     -2.70839      6.14139     20.19507        -0.006284      0.012459      0.015423
      3.95507      5.47157      0.42123        -0.007233     -0.007529      0.014484
      3.96204      5.42850      7.33305        -0.015118     -0.048371     -0.006312
      3.93855      5.40815     14.23201         0.004382     -0.036642     -0.026010
      0.84449      2.94447      6.42957        -0.004483     -0.020499      0.002353
      0.78327      2.71949     13.32510        -0.007475     -0.012488      0.008534
      0.83864      2.88953     20.21672        -0.007550     -0.001226      0.024681
      1.94710      7.63071      3.89354        -0.012457     -0.006327      0.000160
      1.90196      7.54511     10.77548         0.062764      0.006890     -0.015459
      1.93087      7.59454     17.70576        -0.007367     -0.000442      0.009109
      2.93168      0.74383      2.92828        -0.006320     -0.000265      0.014899
      2.99266      0.74915      9.89099         0.033714     -0.013102     -0.006592
      2.89385      0.70627     16.74287         0.002363     -0.008320      0.009414
     -2.71818      6.16736      3.85937         0.006068     -0.008377      0.003836
     -2.70403      6.15878     10.75774        -0.032788      0.028646     -0.020825
     -2.73829      6.15121     17.69251         0.002095     -0.003584      0.007397
      7.47136      2.17089      2.93825        -0.001035     -0.006571      0.014753
      7.36133      2.20450      9.89031        -0.026954      0.004965     -0.012549
      7.45941      2.15766     16.76538        -0.003717     -0.002241      0.012238
      0.84148      2.74632      3.92575        -0.003465      0.000120      0.008667
      0.75892      2.56027     10.87101        -0.022348     -0.142294      0.025465
      0.82204      2.81274     17.71764        -0.001074     -0.000310      0.015968
      3.97163      5.42868      2.92342         0.003268      0.007922      0.014894
      3.96176      5.45127      9.84188         0.010766     -0.012560      0.000274
      3.95713      5.42219     16.73885        -0.000243      0.018523     -0.010563
     -0.82713      4.04005      1.69068        -0.001099      0.001892      0.006923
     -0.83451      4.04276      8.68116        -0.005581     -0.004415      0.017372
     -0.84792      4.01923     15.50326        -0.030644     -0.015295      0.001983
      5.64553      4.27010      5.10696        -0.014064     -0.005871     -0.003672
      5.65282      4.22589     12.00558         0.011399     -0.001383     -0.000376
      5.62866      4.25316     18.94237         0.002015      0.007284      0.000895
      1.72455      5.54824      1.68090        -0.003326     -0.002402      0.004445
      1.72298      5.56918      8.59173         0.000630      0.004442      0.010704
      1.71272      5.52703     15.49437         0.026409     -0.019315     -0.010319
      3.07465      2.75494      5.15600         0.002220     -0.013110     -0.001772
      3.04188      2.70624     12.05331        -0.012026     -0.062028      0.014182
      3.07026      2.75716     18.94271        -0.007965      0.000933      0.005905
     -0.84754      7.01334      1.65907         0.000749     -0.002303      0.003353
     -0.85599      7.00337      8.59462         0.035891      0.002578     -0.013166
     -0.87379      6.98237     15.47189         0.003139      0.024987     -0.006125
      5.67504      1.31564      5.17510        -0.000324      0.003773      0.000803
      5.64259      1.25451     12.05808         0.025556     -0.009746      0.003818
      5.64448      1.28988     18.95888         0.001720     -0.007392      0.006407
      5.04135      1.05153      1.61877        -0.000269     -0.001048      0.006410
      4.98091      1.06013      8.42612         0.021973      0.009377     -0.015375
      5.02087      1.02101     15.44304         0.013131      0.002741      0.010743
     -0.23802      7.28245      5.10899         0.001218     -0.002374      0.011121
     -0.16969      7.19109     12.12602         0.032554     -0.003361     -0.018908
     -0.24416      7.25114     18.92339         0.002412     -0.001103      0.010913
      6.16449      3.85287      1.62236        -0.001571      0.000158      0.007923
      6.17065      3.84184      8.45636        -0.008202      0.010635     -0.010779
      6.14371      3.85099     15.45363        -0.020284      0.011872      0.019662
     -1.34436      4.43286      5.07463        -0.007270     -0.001279      0.014808
     -1.37340      4.52487     12.10576        -0.005787      0.026179     -0.026077
     -1.36463      4.44350     18.92888        -0.003049      0.001744      0.007934
      3.16361      3.42288      1.65479         0.000350     -0.000652      0.010497
      3.12136      3.42076      8.61200        -0.029112     -0.010171      0.027567
      3.14399      3.39583     15.49093         0.001882     -0.020507      0.026685
      1.63029      4.87468      5.04891        -0.005281     -0.010148      0.014159
      1.53124      4.73758     11.99238        -0.012189     -0.069433     -0.053633
      1.62695      4.87852     18.90903         0.000364     -0.002905      0.005397
      0.01443      0.01509      1.90552        -0.000602     -0.000860      0.019857
      4.70860      8.14643      8.98075         0.012799      0.036874     -0.141095
      4.76816      8.27532     15.71898        -0.000011      0.002005      0.027498
      0.01538      0.00228      5.36862        -0.005835     -0.008581      0.031223
      9.54417      0.01195     12.11680         0.062885      0.078527     -0.160097
      0.00646      0.01010     19.16758        -0.000114      0.001155      0.018252
      1.20492      2.08707      1.66897         0.000618     -0.001325      0.002729
      1.12016      2.00317      8.58449        -0.002718     -0.026920     -0.013326
      1.19716      2.06367     15.55761         0.000246     -0.010275      0.019314
      3.58354      6.21527      5.09009        -0.004773     -0.007803      0.003226
      3.50051      6.03139     12.05429         0.004033     -0.010401     -0.003759
      3.58407      6.20973     18.95344         0.000746     -0.001846     -0.001985
      7.17301      0.01687      1.65842        -0.000658     -0.000394     -0.001180
      7.11060      0.02082      8.53862        -0.004807     -0.001965     -0.023371
      7.16218      0.00311     15.52484         0.006558     -0.001555      0.005563
      2.39554      0.01909      5.08705        -0.003259     -0.004457      0.004656
      2.63971     -0.01287     12.04015         0.013906      0.009522      0.003916
      2.39992      0.00712     18.95655         0.002012     -0.001139      0.002204
     -3.56965      6.21521      1.64654        -0.000720     -0.000771     -0.000782
     -3.47398      6.19815      8.49103        -0.040791     -0.008003     -0.013413
      5.96357      6.21207     15.50906        -0.000662      0.008152     -0.000266
     -1.18323      2.07051      5.10398        -0.003415     -0.004557      0.005201
      8.05854      2.28243     12.06257        -0.067543      0.021195      0.006196
     -1.19147      2.08233     18.96575        -0.001765      0.001752      0.004206
      0.03458      5.50702      6.82412        -0.000025     -0.011177      0.006975
      0.01853      5.47515     13.83293         0.003982     -0.015471      0.000005
      0.01828      5.52119     20.68634         0.000348     -0.002513      0.001682
      4.74811      2.85473      6.79260        -0.015621      0.006801      0.000898
      4.74290      2.77239     13.78299        -0.005304     -0.003121      0.015410
      4.77417      2.78246     20.66052        -0.000908      0.001316      0.001255
      4.80123      2.76031      3.38139         0.000231     -0.004798     -0.000328
      4.76553      2.72673     10.25580        -0.008675     -0.007249     -0.000272
      4.78952      2.75256     17.24961         0.003291     -0.006339      0.012363
      0.00185      5.56212      3.36008        -0.002704     -0.000507      0.006125
     -0.00089      5.57865     10.28460        -0.003691      0.009355     -0.004558
     -0.01061      5.52749     17.23441        -0.000781      0.001332     -0.003238
      3.68793      0.27165      1.65740        -0.001639     -0.000224     -0.023834
      3.64936      0.25736      8.56819         0.021394     -0.010436     -0.005951
      3.66692      0.24378     15.48358         0.022897     -0.054520      0.014720
      1.12040      8.05325      5.13849         0.000125     -0.016280     -0.009807
      1.16660      8.00336     12.05990         0.028390      0.009734      0.034290
      1.10951      8.03120     18.95378        -0.008616      0.007344     -0.023733
      7.51561      3.06955      1.67252        -0.001831     -0.002375     -0.019520
      7.51665      3.06621      8.60043        -0.009647      0.007670      0.015171
      7.48712      3.05912     15.50853         0.029428      0.035727      0.014027
     -2.68873      5.22660      5.09308         0.006545      0.013241     -0.002816
     -2.74990      5.27309     12.02860        -0.007846     -0.002241      0.013355
     -2.71698      5.22634     18.94436        -0.007106     -0.011127     -0.027198
      3.16851      4.98519      1.67153        -0.000085     -0.001630     -0.023802
      3.15728      4.98386      8.58437        -0.014694     -0.026403      0.007326
      3.15522      4.95682     15.50144        -0.046671      0.012722      0.013128
      1.62685      3.31375      5.13670        -0.022011     -0.009859     -0.007089
      1.56304      3.17301     12.06137        -0.024401     -0.055320      0.039981
      1.62473      3.31667     18.95199         0.014758      0.005468     -0.018978
     -4.77220      8.24261      6.34679        -0.012361     -0.013274     -0.005760
      0.16630      0.41430     12.99538         0.027915      0.155877      0.000437
      0.00817      0.00799     20.14703        -0.000097     -0.002148     -0.020010
      0.01158      0.00639      2.88424        -0.002483     -0.003119     -0.020832
      0.25343      0.65364     11.40139         0.002144      0.106244      0.013513
      4.77186      8.27082     16.69874        -0.002909     -0.003840      0.006973
      4.41812      7.47199      9.63298         0.075353      0.209571      0.029990
 -----------------------------------------------------------------------------------
    total drift:                               -0.002698     -0.002937      0.000108


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.42948615 eV

  energy  without entropy=     -941.42948615  energy(sigma->0) =     -941.42948615
 
 d Force = 0.1739837E-01[ 0.166E-01, 0.182E-01]  d Energy = 0.1740171E-01-0.334E-05
 d Force = 0.2458015E+00[ 0.221E+00, 0.271E+00]  d Ewald  = 0.2458502E+00-0.487E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.78888     -4.54605     -0.34947
     -4.54605    -51.70959     -0.70080
     -0.34947     -0.70080    -49.58773
  FORCES: max atom, RMS     0.224716    0.043764
  FORCE total and by dimension    0.504715    0.209571
  Stress total and by dimension   86.923755   51.709593
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.123E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2615
 eigenvalue spectrum of G is  0.2615  0.2615


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.48 KBytes
  max/ min on nodes  :       5755.16       4784.07

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   14.26: real time   14.32


----------------------------------------- Iteration   37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.6516743E-02  (-0.4700674E-01)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782873 magnetization 

 Broyden mixing:
  rms(total) = 0.21062E-01    rms(broyden)= 0.20997E-01
  rms(prec ) = 0.21386E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17299.99485337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78507229
  PAW double counting   =    101756.40152781  -101752.76841835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06929275
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42296946 eV

  energy without entropy =     -941.42296946  energy(sigma->0) =     -941.42296946


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1095699E-02  (-0.1319735E-02)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782510 magnetization 

 Broyden mixing:
  rms(total) = 0.84432E-02    rms(broyden)= 0.84213E-02
  rms(prec ) = 0.88764E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0335
  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17300.02270111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78743887
  PAW double counting   =    101756.65170586  -101753.02046793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04303577
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42406516 eV

  energy without entropy =     -941.42406516  energy(sigma->0) =     -941.42406516


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4713
 total energy-change (2. order) : 0.1394015E-03  (-0.3972808E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782161 magnetization 

 Broyden mixing:
  rms(total) = 0.48531E-02    rms(broyden)= 0.48501E-02
  rms(prec ) = 0.51284E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5952
  1.0062  2.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17300.02208955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78762568
  PAW double counting   =    101756.35547710  -101752.72571208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04222182
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42392576 eV

  energy without entropy =     -941.42392576  energy(sigma->0) =     -941.42392576


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4140
 total energy-change (2. order) : 0.3299031E-04  (-0.2994928E-04)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782588 magnetization 

 Broyden mixing:
  rms(total) = 0.14424E-02    rms(broyden)= 0.14399E-02
  rms(prec ) = 0.15587E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4079
  2.1212  1.0512  1.0512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17300.01599710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78749010
  PAW double counting   =    101755.85746063  -101752.22902909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04681222
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42389277 eV

  energy without entropy =     -941.42389277  energy(sigma->0) =     -941.42389277


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5188
 total energy-change (2. order) : 0.7573792E-05  (-0.2557234E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782221 magnetization 

 Broyden mixing:
  rms(total) = 0.59281E-03    rms(broyden)= 0.59225E-03
  rms(prec ) = 0.64542E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3849
  2.3556  1.1121  1.1121  0.9596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17300.01854055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78768664
  PAW double counting   =    101755.87764716  -101752.24915149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04452187
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42388519 eV

  energy without entropy =     -941.42388519  energy(sigma->0) =     -941.42388519


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   37(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.63: real time    0.63
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    0.99

 eigenvalue-minimisations  :  3314
 total energy-change (2. order) : 0.1625594E-06  (-0.4133909E-06)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8782221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.84540556
  -Hartree energ DENC   =    -17300.01753246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78761713
  PAW double counting   =    101755.85632279  -101752.22772432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04556308
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.42388503 eV

  energy without entropy =     -941.42388503  energy(sigma->0) =     -941.42388503


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2445       2 -71.5847       3 -71.5897       4 -71.3371       5 -71.8100
       6 -71.2520       7 -71.2305       8 -71.5655       9 -71.6386      10 -71.3679
      11 -71.7215      12 -71.2537      13 -71.2471      14 -71.4993      15 -71.6215
      16 -71.3105      17 -71.8052      18 -71.2483      19 -71.2980      20 -71.8045
      21 -71.3373      22 -71.2174      23 -71.6320      24 -71.4605      25 -71.3292
      26 -71.7429      27 -71.3307      28 -71.2056      29 -71.6818      30 -71.4775
      31 -71.2863      32 -71.9425      33 -71.3526      34 -71.2155      35 -71.6633
      36 -71.4754      37 -71.4532      38 -71.8112      39 -71.7865      40 -71.5692
      41 -72.0500      42 -71.5260      43 -71.4587      44 -71.7281      45 -71.8032
      46 -71.5707      47 -72.0025      48 -71.5314      49 -71.4637      50 -71.8154
      51 -71.7642      52 -71.5384      53 -72.1147      54 -71.5246      55 -71.4366
      56 -71.8049      57 -71.7205      58 -71.5215      59 -72.1639      60 -71.5054
      61 -71.4247      62 -71.7970      63 -71.7343      64 -71.5357      65 -72.0758
      66 -71.5040      67 -71.4356      68 -71.7178      69 -71.7465      70 -71.5294
      71 -72.1175      72 -71.5080      73 -70.9062      74 -71.1430      75 -71.1802
      76 -71.0273      77 -74.5439      78 -70.9689      79 -44.3225      80 -44.9079
      81 -44.5125      82 -44.4250      83 -45.1764      84 -44.3920      85 -44.3174
      86 -44.6053      87 -44.5694      88 -44.4383      89 -45.0285      90 -44.3821
      91 -44.3096      92 -44.6910      93 -44.5807      94 -44.4332      95 -45.1075
      96 -44.3749      97 -44.8777      98 -45.0107      99 -44.6551     100 -44.6875
     101 -45.0142     102 -44.5718     103 -44.6964     104 -45.1189     105 -44.8078
     106 -44.5833     107 -45.0100     108 -44.7347     109 -86.2749     110 -86.6413
     111 -86.5687     112 -86.3601     113 -86.8913     114 -86.3402     115 -86.2669
     116 -86.6445     117 -86.5888     118 -86.3803     119 -86.8232     120 -86.3390
     121 -86.2749     122 -86.5946     123 -86.5919     124 -86.3642     125 -86.9075
     126 -86.3442     127 -35.7519     128 -38.1473     129 -35.6830     130 -35.6379
     131 -37.9184     132 -35.8764     133 -35.9218
 
 
 
 E-fermi :   2.2829     XC(G=0): -10.0049     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2988      2.00000
      2     -36.2545      2.00000
      3     -36.2263      2.00000
      4     -36.1751      2.00000
      5     -36.1388      2.00000
      6     -36.1321      2.00000
      7     -36.1278      2.00000
      8     -36.0134      2.00000
      9     -35.9828      2.00000
     10     -35.9194      2.00000
     11     -35.8537      2.00000
     12     -35.8206      2.00000
     13     -35.8160      2.00000
     14     -35.8010      2.00000
     15     -35.7666      2.00000
     16     -35.7350      2.00000
     17     -35.7058      2.00000
     18     -35.7027      2.00000
     19     -35.6965      2.00000
     20     -35.6906      2.00000
     21     -35.6458      2.00000
     22     -35.5612      2.00000
     23     -35.5553      2.00000
     24     -35.5489      2.00000
     25     -35.5164      2.00000
     26     -35.5068      2.00000
     27     -35.4999      2.00000
     28     -35.4458      2.00000
     29     -35.4412      2.00000
     30     -35.4344      2.00000
     31     -19.2524      2.00000
     32     -18.6394      2.00000
     33     -18.5580      2.00000
     34     -18.4988      2.00000
     35     -18.3586      2.00000
     36     -18.3388      2.00000
     37     -18.3137      2.00000
     38     -18.2727      2.00000
     39     -18.2330      2.00000
     40     -18.2126      2.00000
     41     -18.1035      2.00000
     42     -18.0761      2.00000
     43     -18.0466      2.00000
     44     -18.0352      2.00000
     45     -18.0155      2.00000
     46     -18.0125      2.00000
     47     -17.9674      2.00000
     48     -17.8888      2.00000
     49     -17.8834      2.00000
     50     -17.6745      2.00000
     51     -17.5905      2.00000
     52     -17.5261      2.00000
     53     -17.5011      2.00000
     54     -17.4829      2.00000
     55     -17.4380      2.00000
     56     -17.4123      2.00000
     57     -17.3793      2.00000
     58     -17.3688      2.00000
     59     -17.3588      2.00000
     60     -17.3397      2.00000
     61     -17.2993      2.00000
     62     -17.2934      2.00000
     63     -17.2878      2.00000
     64     -17.2739      2.00000
     65     -17.2564      2.00000
     66     -17.2280      2.00000
     67     -17.2008      2.00000
     68     -17.1928      2.00000
     69     -17.1834      2.00000
     70     -17.1601      2.00000
     71     -17.1519      2.00000
     72     -17.1365      2.00000
     73     -17.1256      2.00000
     74     -17.1186      2.00000
     75     -17.0846      2.00000
     76     -17.0742      2.00000
     77     -17.0694      2.00000
     78     -17.0638      2.00000
     79     -17.0535      2.00000
     80     -17.0474      2.00000
     81     -17.0347      2.00000
     82     -17.0335      2.00000
     83     -17.0232      2.00000
     84     -17.0011      2.00000
     85     -16.9851      2.00000
     86     -16.9722      2.00000
     87     -16.9711      2.00000
     88     -16.9514      2.00000
     89     -16.9494      2.00000
     90     -16.9428      2.00000
     91     -16.9397      2.00000
     92     -16.9200      2.00000
     93     -16.9091      2.00000
     94     -16.9002      2.00000
     95     -16.8801      2.00000
     96     -16.8719      2.00000
     97     -16.8669      2.00000
     98     -16.8570      2.00000
     99     -16.8542      2.00000
    100     -16.8458      2.00000
    101     -16.8310      2.00000
    102     -16.8242      2.00000
    103     -16.8190      2.00000
    104     -16.8042      2.00000
    105     -16.7942      2.00000
    106     -16.7819      2.00000
    107     -16.7678      2.00000
    108     -16.7669      2.00000
    109     -16.7608      2.00000
    110     -16.7535      2.00000
    111     -16.7352      2.00000
    112     -16.7242      2.00000
    113     -16.7032      2.00000
    114     -16.6974      2.00000
    115     -16.6950      2.00000
    116     -16.6857      2.00000
    117     -16.6800      2.00000
    118     -16.6766      2.00000
    119     -16.6640      2.00000
    120     -16.6621      2.00000
    121     -16.6415      2.00000
    122     -16.6321      2.00000
    123     -16.6031      2.00000
    124     -16.6007      2.00000
    125     -16.5859      2.00000
    126     -16.5786      2.00000
    127     -16.5667      2.00000
    128     -16.5642      2.00000
    129     -16.5505      2.00000
    130     -16.5469      2.00000
    131     -16.5428      2.00000
    132     -16.4808      2.00000
    133     -16.4733      2.00000
    134     -16.4529      2.00000
    135     -16.4334      2.00000
    136     -16.4306      2.00000
    137     -16.4069      2.00000
    138     -16.3541      2.00000
    139     -16.3483      2.00000
    140     -15.7439      2.00000
    141     -15.6799      2.00000
    142     -15.6651      2.00000
    143     -15.6401      2.00000
    144     -15.5562      2.00000
    145     -15.5037      2.00000
    146     -15.4667      2.00000
    147     -15.4434      2.00000
    148     -15.4219      2.00000
    149     -15.3955      2.00000
    150     -15.3847      2.00000
    151     -15.3693      2.00000
    152     -15.3643      2.00000
    153     -15.3611      2.00000
    154     -15.3448      2.00000
    155     -15.3110      2.00000
    156     -15.2950      2.00000
    157     -15.2795      2.00000
    158     -15.2452      2.00000
    159     -15.2337      2.00000
    160     -15.2026      2.00000
    161     -15.1945      2.00000
    162     -15.1867      2.00000
    163     -15.1807      2.00000
    164     -15.1765      2.00000
    165     -15.1661      2.00000
    166     -15.1557      2.00000
    167     -15.1446      2.00000
    168     -15.1324      2.00000
    169     -15.1250      2.00000
    170     -15.0959      2.00000
    171     -15.0919      2.00000
    172     -15.0690      2.00000
    173     -15.0622      2.00000
    174     -15.0600      2.00000
    175     -15.0193      2.00000
    176     -14.9897      2.00000
    177     -14.9718      2.00000
    178     -14.9705      2.00000
    179     -14.9574      2.00000
    180     -14.9533      2.00000
    181     -14.9401      2.00000
    182     -14.9360      2.00000
    183     -14.9345      2.00000
    184     -14.9326      2.00000
    185     -14.8957      2.00000
    186     -14.8584      2.00000
    187     -14.8541      2.00000
    188     -14.8405      2.00000
    189     -14.8364      2.00000
    190     -14.8287      2.00000
    191     -14.7647      2.00000
    192     -14.7612      2.00000
    193     -14.7478      2.00000
    194     -14.7310      2.00000
    195     -14.7246      2.00000
    196     -14.5874      2.00000
    197     -14.5401      2.00000
    198     -14.4579      2.00000
    199      -7.0749      2.00000
    200      -5.5046      2.00000
    201      -5.2543      2.00000
    202      -5.1977      2.00000
    203      -5.1661      2.00000
    204      -5.1125      2.00000
    205      -4.9916      2.00000
    206      -4.9619      2.00000
    207      -4.9427      2.00000
    208      -4.9267      2.00000
    209      -4.9160      2.00000
    210      -4.8166      2.00000
    211      -4.7386      2.00000
    212      -4.7319      2.00000
    213      -4.6799      2.00000
    214      -4.6704      2.00000
    215      -4.6474      2.00000
    216      -4.5941      2.00000
    217      -4.5898      2.00000
    218      -3.6399      2.00000
    219      -3.3392      2.00000
    220      -3.3135      2.00000
    221      -3.2385      2.00000
    222      -3.1539      2.00000
    223      -3.0930      2.00000
    224      -3.0819      2.00000
    225      -3.0687      2.00000
    226      -3.0597      2.00000
    227      -3.0340      2.00000
    228      -2.9959      2.00000
    229      -2.9476      2.00000
    230      -2.9326      2.00000
    231      -2.9099      2.00000
    232      -2.8808      2.00000
    233      -2.8497      2.00000
    234      -2.8465      2.00000
    235      -2.8356      2.00000
    236      -2.8276      2.00000
    237      -2.8186      2.00000
    238      -2.8038      2.00000
    239      -2.7907      2.00000
    240      -2.7812      2.00000
    241      -2.7599      2.00000
    242      -2.7514      2.00000
    243      -2.7296      2.00000
    244      -2.7189      2.00000
    245      -2.6783      2.00000
    246      -2.6640      2.00000
    247      -2.6560      2.00000
    248      -2.6337      2.00000
    249      -2.6284      2.00000
    250      -2.6112      2.00000
    251      -2.6051      2.00000
    252      -2.5744      2.00000
    253      -2.5623      2.00000
    254      -2.5353      2.00000
    255      -2.5322      2.00000
    256      -2.5224      2.00000
    257      -2.4734      2.00000
    258      -2.4636      2.00000
    259      -2.4513      2.00000
    260      -2.4421      2.00000
    261      -2.3692      2.00000
    262      -2.3567      2.00000
    263      -2.3526      2.00000
    264      -2.3486      2.00000
    265      -2.3347      2.00000
    266      -2.3067      2.00000
    267      -2.2953      2.00000
    268      -2.2847      2.00000
    269      -2.2555      2.00000
    270      -2.2051      2.00000
    271      -2.1989      2.00000
    272      -2.1924      2.00000
    273      -2.1693      2.00000
    274      -2.1655      2.00000
    275      -2.1267      2.00000
    276      -1.9783      2.00000
    277      -1.7671      2.00000
    278      -1.6602      2.00000
    279      -1.3409      2.00000
    280      -1.2626      2.00000
    281      -1.0955      2.00000
    282      -1.0743      2.00000
    283      -1.0357      2.00000
    284      -1.0079      2.00000
    285      -0.9225      2.00000
    286      -0.8998      2.00000
    287      -0.8790      2.00000
    288      -0.8541      2.00000
    289      -0.8398      2.00000
    290      -0.8159      2.00000
    291      -0.7576      2.00000
    292      -0.7474      2.00000
    293      -0.7303      2.00000
    294      -0.7031      2.00000
    295      -0.6784      2.00000
    296      -0.6649      2.00000
    297      -0.6400      2.00000
    298      -0.6228      2.00000
    299      -0.6013      2.00000
    300      -0.5894      2.00000
    301      -0.5865      2.00000
    302      -0.5724      2.00000
    303      -0.5337      2.00000
    304      -0.5252      2.00000
    305      -0.5190      2.00000
    306      -0.5047      2.00000
    307      -0.4478      2.00000
    308      -0.4373      2.00000
    309      -0.4171      2.00000
    310      -0.4104      2.00000
    311      -0.4024      2.00000
    312      -0.3993      2.00000
    313      -0.3970      2.00000
    314      -0.3776      2.00000
    315      -0.3626      2.00000
    316      -0.3447      2.00000
    317      -0.3067      2.00000
    318      -0.2935      2.00000
    319      -0.2822      2.00000
    320      -0.2741      2.00000
    321      -0.2499      2.00000
    322      -0.2395      2.00000
    323      -0.2359      2.00000
    324      -0.2325      2.00000
    325      -0.1796      2.00000
    326      -0.1756      2.00000
    327      -0.1420      2.00000
    328      -0.1244      2.00000
    329      -0.1102      2.00000
    330      -0.0986      2.00000
    331      -0.0944      2.00000
    332      -0.0848      2.00000
    333      -0.0654      2.00000
    334      -0.0606      2.00000
    335      -0.0357      2.00000
    336       0.0047      2.00000
    337       0.0050      2.00000
    338       0.0273      2.00000
    339       0.0851      2.00000
    340       0.1070      2.00000
    341       0.1220      2.00000
    342       0.1250      2.00000
    343       0.1418      2.00000
    344       0.1566      2.00000
    345       0.1894      2.00000
    346       0.2112      2.00000
    347       0.2222      2.00000
    348       0.2378      2.00000
    349       0.2606      2.00000
    350       0.2652      2.00000
    351       0.2837      2.00000
    352       0.2879      2.00000
    353       0.3011      2.00000
    354       0.3156      2.00000
    355       0.3686      2.00000
    356       0.3700      2.00000
    357       0.4006      2.00000
    358       0.4090      2.00000
    359       0.4257      2.00000
    360       0.4304      2.00000
    361       0.4443      2.00000
    362       0.4497      2.00000
    363       0.5218      2.00000
    364       0.5241      2.00000
    365       0.5664      2.00000
    366       0.6456      2.00000
    367       0.6488      2.00000
    368       0.7723      2.00000
    369       0.7875      2.00000
    370       0.8646      2.00000
    371       0.8956      2.00000
    372       0.9019      2.00000
    373       0.9507      2.00000
    374       0.9857      2.00000
    375       1.0053      2.00000
    376       1.0197      2.00000
    377       1.0430      2.00000
    378       1.0497      2.00000
    379       1.0769      2.00000
    380       1.0926      2.00000
    381       1.1145      2.00000
    382       1.1219      2.00000
    383       1.1323      2.00000
    384       1.1537      2.00000
    385       1.1685      2.00000
    386       1.1740      2.00000
    387       1.2024      2.00000
    388       1.2199      2.00000
    389       1.2409      2.00000
    390       1.2477      2.00000
    391       1.2547      2.00000
    392       1.2709      2.00000
    393       1.2851      2.00000
    394       1.2967      2.00000
    395       1.3295      2.00000
    396       1.3474      2.00000
    397       1.3650      2.00000
    398       1.4001      2.00000
    399       1.4295      2.00000
    400       1.4398      2.00000
    401       1.4437      2.00000
    402       1.4583      2.00000
    403       1.4685      2.00000
    404       1.4740      2.00000
    405       1.4779      2.00000
    406       1.4975      2.00000
    407       1.5063      2.00000
    408       1.5472      2.00000
    409       1.5596      2.00000
    410       1.5703      2.00000
    411       1.5735      2.00000
    412       1.5870      2.00000
    413       1.5982      2.00000
    414       1.6012      2.00000
    415       1.6485      2.00000
    416       1.6553      2.00000
    417       1.6645      2.00000
    418       1.6922      2.00000
    419       1.7118      2.00000
    420       1.7383      2.00000
    421       1.7511      2.00000
    422       1.7771      2.00000
    423       1.7938      2.00000
    424       1.8180      2.00000
    425       1.8252      2.00000
    426       1.8778      2.00000
    427       1.9090      2.00000
    428       1.9119      2.00000
    429       1.9198      2.00000
    430       1.9877      2.00000
    431       1.9905      2.00000
    432       2.0055      2.00000
    433       6.7814      0.00000
    434       7.5641      0.00000
    435       7.7204      0.00000
    436       8.0865      0.00000
    437       8.1445      0.00000
    438       8.1607      0.00000
    439       8.2048      0.00000
    440       8.4157      0.00000
    441       8.4347      0.00000
    442       8.4812      0.00000
    443       8.5354      0.00000
    444       8.5504      0.00000
    445       8.5551      0.00000
    446       8.5751      0.00000
    447       8.5814      0.00000
    448       8.6119      0.00000
    449       8.6378      0.00000
    450       8.6764      0.00000
    451       8.7052      0.00000
    452       8.7351      0.00000
    453       8.7563      0.00000
    454       8.7653      0.00000
    455       8.8356      0.00000
    456       8.8483      0.00000
    457       8.8734      0.00000
    458       8.9062      0.00000
    459       8.9165      0.00000
    460       8.9331      0.00000
    461       8.9377      0.00000
    462       8.9491      0.00000
    463       8.9616      0.00000
    464       8.9746      0.00000
    465       8.9937      0.00000
    466       9.0083      0.00000
    467       9.0255      0.00000
    468       9.0544      0.00000
    469       9.0841      0.00000
    470       9.1325      0.00000
    471       9.1492      0.00000
    472       9.1604      0.00000
    473       9.1803      0.00000
    474       9.2017      0.00000
    475       9.2162      0.00000
    476       9.2338      0.00000
    477       9.2564      0.00000
    478       9.2687      0.00000
    479       9.2807      0.00000
    480       9.2918      0.00000
    481       9.2991      0.00000
    482       9.3118      0.00000
    483       9.3187      0.00000
    484       9.3347      0.00000
    485       9.3610      0.00000
    486       9.3761      0.00000
    487       9.4029      0.00000
    488       9.4389      0.00000
    489       9.4426      0.00000
    490       9.4562      0.00000
    491       9.4580      0.00000
    492       9.4787      0.00000
    493       9.4862      0.00000
    494       9.4983      0.00000
    495       9.5088      0.00000
    496       9.5210      0.00000
    497       9.5272      0.00000
    498       9.5440      0.00000
    499       9.5828      0.00000
    500       9.5935      0.00000
    501       9.5996      0.00000
    502       9.6248      0.00000
    503       9.6318      0.00000
    504       9.6444      0.00000
    505       9.6552      0.00000
    506       9.6750      0.00000
    507       9.6781      0.00000
    508       9.7000      0.00000
    509       9.7051      0.00000
    510       9.7317      0.00000
    511       9.7456      0.00000
    512       9.7545      0.00000
    513       9.7655      0.00000
    514       9.7695      0.00000
    515       9.7930      0.00000
    516       9.8068      0.00000
    517       9.8154      0.00000
    518       9.8345      0.00000
    519       9.8455      0.00000
    520       9.8543      0.00000
    521       9.8826      0.00000
    522       9.8891      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.2988      2.00000
      2     -36.2545      2.00000
      3     -36.2263      2.00000
      4     -36.1751      2.00000
      5     -36.1388      2.00000
      6     -36.1321      2.00000
      7     -36.1278      2.00000
      8     -36.0134      2.00000
      9     -35.9828      2.00000
     10     -35.9194      2.00000
     11     -35.8537      2.00000
     12     -35.8206      2.00000
     13     -35.8160      2.00000
     14     -35.8010      2.00000
     15     -35.7666      2.00000
     16     -35.7350      2.00000
     17     -35.7058      2.00000
     18     -35.7027      2.00000
     19     -35.6965      2.00000
     20     -35.6905      2.00000
     21     -35.6458      2.00000
     22     -35.5612      2.00000
     23     -35.5553      2.00000
     24     -35.5489      2.00000
     25     -35.5164      2.00000
     26     -35.5068      2.00000
     27     -35.4999      2.00000
     28     -35.4459      2.00000
     29     -35.4412      2.00000
     30     -35.4344      2.00000
     31     -19.2613      2.00000
     32     -18.6655      2.00000
     33     -18.5210      2.00000
     34     -18.4672      2.00000
     35     -18.3882      2.00000
     36     -18.3341      2.00000
     37     -18.3182      2.00000
     38     -18.2695      2.00000
     39     -18.2282      2.00000
     40     -18.1899      2.00000
     41     -18.1183      2.00000
     42     -18.0979      2.00000
     43     -18.0567      2.00000
     44     -18.0368      2.00000
     45     -18.0107      2.00000
     46     -17.9977      2.00000
     47     -17.9757      2.00000
     48     -17.9084      2.00000
     49     -17.8566      2.00000
     50     -17.6345      2.00000
     51     -17.6125      2.00000
     52     -17.5393      2.00000
     53     -17.4785      2.00000
     54     -17.4642      2.00000
     55     -17.4532      2.00000
     56     -17.4304      2.00000
     57     -17.3889      2.00000
     58     -17.3649      2.00000
     59     -17.3359      2.00000
     60     -17.3235      2.00000
     61     -17.3140      2.00000
     62     -17.3013      2.00000
     63     -17.2849      2.00000
     64     -17.2566      2.00000
     65     -17.2393      2.00000
     66     -17.2169      2.00000
     67     -17.2066      2.00000
     68     -17.1903      2.00000
     69     -17.1867      2.00000
     70     -17.1729      2.00000
     71     -17.1649      2.00000
     72     -17.1492      2.00000
     73     -17.1236      2.00000
     74     -17.1093      2.00000
     75     -17.0965      2.00000
     76     -17.0919      2.00000
     77     -17.0777      2.00000
     78     -17.0645      2.00000
     79     -17.0590      2.00000
     80     -17.0464      2.00000
     81     -17.0362      2.00000
     82     -17.0225      2.00000
     83     -17.0199      2.00000
     84     -17.0132      2.00000
     85     -16.9884      2.00000
     86     -16.9793      2.00000
     87     -16.9758      2.00000
     88     -16.9590      2.00000
     89     -16.9537      2.00000
     90     -16.9386      2.00000
     91     -16.9349      2.00000
     92     -16.9247      2.00000
     93     -16.9134      2.00000
     94     -16.8914      2.00000
     95     -16.8887      2.00000
     96     -16.8805      2.00000
     97     -16.8703      2.00000
     98     -16.8565      2.00000
     99     -16.8540      2.00000
    100     -16.8423      2.00000
    101     -16.8250      2.00000
    102     -16.8167      2.00000
    103     -16.8117      2.00000
    104     -16.8000      2.00000
    105     -16.7901      2.00000
    106     -16.7795      2.00000
    107     -16.7690      2.00000
    108     -16.7667      2.00000
    109     -16.7521      2.00000
    110     -16.7436      2.00000
    111     -16.7398      2.00000
    112     -16.7251      2.00000
    113     -16.7179      2.00000
    114     -16.7081      2.00000
    115     -16.7029      2.00000
    116     -16.6996      2.00000
    117     -16.6888      2.00000
    118     -16.6778      2.00000
    119     -16.6632      2.00000
    120     -16.6403      2.00000
    121     -16.6304      2.00000
    122     -16.6225      2.00000
    123     -16.6051      2.00000
    124     -16.5901      2.00000
    125     -16.5887      2.00000
    126     -16.5828      2.00000
    127     -16.5765      2.00000
    128     -16.5613      2.00000
    129     -16.5504      2.00000
    130     -16.5482      2.00000
    131     -16.5361      2.00000
    132     -16.4984      2.00000
    133     -16.4748      2.00000
    134     -16.4480      2.00000
    135     -16.4378      2.00000
    136     -16.4119      2.00000
    137     -16.3993      2.00000
    138     -16.3700      2.00000
    139     -16.3464      2.00000
    140     -15.7504      2.00000
    141     -15.6868      2.00000
    142     -15.6509      2.00000
    143     -15.6178      2.00000
    144     -15.5427      2.00000
    145     -15.4986      2.00000
    146     -15.4799      2.00000
    147     -15.4599      2.00000
    148     -15.4346      2.00000
    149     -15.4069      2.00000
    150     -15.3804      2.00000
    151     -15.3714      2.00000
    152     -15.3631      2.00000
    153     -15.3497      2.00000
    154     -15.3330      2.00000
    155     -15.3092      2.00000
    156     -15.2970      2.00000
    157     -15.2867      2.00000
    158     -15.2452      2.00000
    159     -15.2287      2.00000
    160     -15.2184      2.00000
    161     -15.2087      2.00000
    162     -15.1956      2.00000
    163     -15.1871      2.00000
    164     -15.1783      2.00000
    165     -15.1746      2.00000
    166     -15.1654      2.00000
    167     -15.1472      2.00000
    168     -15.1375      2.00000
    169     -15.1177      2.00000
    170     -15.0946      2.00000
    171     -15.0759      2.00000
    172     -15.0745      2.00000
    173     -15.0537      2.00000
    174     -15.0439      2.00000
    175     -15.0345      2.00000
    176     -15.0170      2.00000
    177     -15.0066      2.00000
    178     -14.9864      2.00000
    179     -14.9780      2.00000
    180     -14.9594      2.00000
    181     -14.9326      2.00000
    182     -14.9210      2.00000
    183     -14.9172      2.00000
    184     -14.8979      2.00000
    185     -14.8856      2.00000
    186     -14.8685      2.00000
    187     -14.8566      2.00000
    188     -14.8449      2.00000
    189     -14.8264      2.00000
    190     -14.7987      2.00000
    191     -14.7730      2.00000
    192     -14.7602      2.00000
    193     -14.7408      2.00000
    194     -14.7203      2.00000
    195     -14.7052      2.00000
    196     -14.5774      2.00000
    197     -14.5286      2.00000
    198     -14.4614      2.00000
    199      -7.0753      2.00000
    200      -5.4223      2.00000
    201      -5.3037      2.00000
    202      -5.2179      2.00000
    203      -5.0978      2.00000
    204      -5.0715      2.00000
    205      -5.0035      2.00000
    206      -4.9792      2.00000
    207      -4.9626      2.00000
    208      -4.9324      2.00000
    209      -4.8827      2.00000
    210      -4.8028      2.00000
    211      -4.7939      2.00000
    212      -4.7500      2.00000
    213      -4.7033      2.00000
    214      -4.6790      2.00000
    215      -4.6619      2.00000
    216      -4.6054      2.00000
    217      -4.5384      2.00000
    218      -3.7698      2.00000
    219      -3.4243      2.00000
    220      -3.3949      2.00000
    221      -3.2760      2.00000
    222      -3.1980      2.00000
    223      -3.1377      2.00000
    224      -3.1109      2.00000
    225      -3.0957      2.00000
    226      -3.0746      2.00000
    227      -3.0544      2.00000
    228      -3.0135      2.00000
    229      -2.9863      2.00000
    230      -2.9633      2.00000
    231      -2.9582      2.00000
    232      -2.9297      2.00000
    233      -2.9259      2.00000
    234      -2.9018      2.00000
    235      -2.8602      2.00000
    236      -2.8062      2.00000
    237      -2.7899      2.00000
    238      -2.7758      2.00000
    239      -2.7735      2.00000
    240      -2.7570      2.00000
    241      -2.7359      2.00000
    242      -2.7316      2.00000
    243      -2.7203      2.00000
    244      -2.6997      2.00000
    245      -2.6860      2.00000
    246      -2.6698      2.00000
    247      -2.6531      2.00000
    248      -2.6354      2.00000
    249      -2.6280      2.00000
    250      -2.5910      2.00000
    251      -2.5894      2.00000
    252      -2.5750      2.00000
    253      -2.5621      2.00000
    254      -2.5399      2.00000
    255      -2.5152      2.00000
    256      -2.4940      2.00000
    257      -2.4826      2.00000
    258      -2.4552      2.00000
    259      -2.4458      2.00000
    260      -2.4033      2.00000
    261      -2.3828      2.00000
    262      -2.3714      2.00000
    263      -2.3445      2.00000
    264      -2.3340      2.00000
    265      -2.2829      2.00000
    266      -2.2695      2.00000
    267      -2.2378      2.00000
    268      -2.2219      2.00000
    269      -2.1979      2.00000
    270      -2.1762      2.00000
    271      -2.1681      2.00000
    272      -2.1439      2.00000
    273      -2.1204      2.00000
    274      -2.0899      2.00000
    275      -2.0510      2.00000
    276      -1.9730      2.00000
    277      -1.7740      2.00000
    278      -1.6549      2.00000
    279      -1.2019      2.00000
    280      -1.1424      2.00000
    281      -1.0771      2.00000
    282      -1.0602      2.00000
    283      -0.9797      2.00000
    284      -0.9738      2.00000
    285      -0.9499      2.00000
    286      -0.8622      2.00000
    287      -0.8408      2.00000
    288      -0.8248      2.00000
    289      -0.7948      2.00000
    290      -0.7781      2.00000
    291      -0.7502      2.00000
    292      -0.7360      2.00000
    293      -0.7224      2.00000
    294      -0.7050      2.00000
    295      -0.6920      2.00000
    296      -0.6726      2.00000
    297      -0.6559      2.00000
    298      -0.6418      2.00000
    299      -0.6119      2.00000
    300      -0.6066      2.00000
    301      -0.5968      2.00000
    302      -0.5634      2.00000
    303      -0.5498      2.00000
    304      -0.5403      2.00000
    305      -0.5018      2.00000
    306      -0.4908      2.00000
    307      -0.4688      2.00000
    308      -0.4557      2.00000
    309      -0.4391      2.00000
    310      -0.4236      2.00000
    311      -0.3932      2.00000
    312      -0.3701      2.00000
    313      -0.3638      2.00000
    314      -0.3565      2.00000
    315      -0.3437      2.00000
    316      -0.3330      2.00000
    317      -0.3052      2.00000
    318      -0.2995      2.00000
    319      -0.2905      2.00000
    320      -0.2846      2.00000
    321      -0.2602      2.00000
    322      -0.2360      2.00000
    323      -0.2259      2.00000
    324      -0.2241      2.00000
    325      -0.2109      2.00000
    326      -0.1948      2.00000
    327      -0.1771      2.00000
    328      -0.1510      2.00000
    329      -0.1470      2.00000
    330      -0.1275      2.00000
    331      -0.1186      2.00000
    332      -0.1091      2.00000
    333      -0.0714      2.00000
    334      -0.0614      2.00000
    335      -0.0464      2.00000
    336      -0.0053      2.00000
    337       0.0119      2.00000
    338       0.0158      2.00000
    339       0.0421      2.00000
    340       0.0480      2.00000
    341       0.0649      2.00000
    342       0.0871      2.00000
    343       0.0980      2.00000
    344       0.1235      2.00000
    345       0.1575      2.00000
    346       0.1727      2.00000
    347       0.2005      2.00000
    348       0.2195      2.00000
    349       0.2326      2.00000
    350       0.2442      2.00000
    351       0.2556      2.00000
    352       0.2817      2.00000
    353       0.3032      2.00000
    354       0.3338      2.00000
    355       0.3457      2.00000
    356       0.3759      2.00000
    357       0.4122      2.00000
    358       0.4258      2.00000
    359       0.4586      2.00000
    360       0.4730      2.00000
    361       0.4885      2.00000
    362       0.5300      2.00000
    363       0.5511      2.00000
    364       0.5637      2.00000
    365       0.6467      2.00000
    366       0.6783      2.00000
    367       0.6975      2.00000
    368       0.7181      2.00000
    369       0.7319      2.00000
    370       0.7969      2.00000
    371       0.8594      2.00000
    372       0.8959      2.00000
    373       0.9445      2.00000
    374       0.9719      2.00000
    375       0.9951      2.00000
    376       1.0304      2.00000
    377       1.0679      2.00000
    378       1.0855      2.00000
    379       1.1020      2.00000
    380       1.1116      2.00000
    381       1.1290      2.00000
    382       1.1590      2.00000
    383       1.1659      2.00000
    384       1.1662      2.00000
    385       1.2121      2.00000
    386       1.2244      2.00000
    387       1.2346      2.00000
    388       1.2507      2.00000
    389       1.2539      2.00000
    390       1.2616      2.00000
    391       1.2880      2.00000
    392       1.2929      2.00000
    393       1.3077      2.00000
    394       1.3152      2.00000
    395       1.3354      2.00000
    396       1.3545      2.00000
    397       1.3669      2.00000
    398       1.3925      2.00000
    399       1.3982      2.00000
    400       1.4156      2.00000
    401       1.4327      2.00000
    402       1.4406      2.00000
    403       1.4607      2.00000
    404       1.4715      2.00000
    405       1.4753      2.00000
    406       1.4903      2.00000
    407       1.5013      2.00000
    408       1.5110      2.00000
    409       1.5155      2.00000
    410       1.5400      2.00000
    411       1.5535      2.00000
    412       1.5696      2.00000
    413       1.5926      2.00000
    414       1.6019      2.00000
    415       1.6169      2.00000
    416       1.6242      2.00000
    417       1.6448      2.00000
    418       1.6552      2.00000
    419       1.6899      2.00000
    420       1.7048      2.00000
    421       1.7160      2.00000
    422       1.7387      2.00000
    423       1.7645      2.00000
    424       1.7786      2.00000
    425       1.7926      2.00000
    426       1.8105      2.00000
    427       1.8348      2.00000
    428       1.8788      2.00000
    429       1.9311      2.00000
    430       1.9619      2.00000
    431       1.9925      2.00000
    432       2.0417      2.00000
    433       7.1792      0.00000
    434       7.9226      0.00000
    435       7.9800      0.00000
    436       8.0727      0.00000
    437       8.1059      0.00000
    438       8.1784      0.00000
    439       8.2454      0.00000
    440       8.2930      0.00000
    441       8.3794      0.00000
    442       8.4566      0.00000
    443       8.4771      0.00000
    444       8.4996      0.00000
    445       8.5417      0.00000
    446       8.5656      0.00000
    447       8.5939      0.00000
    448       8.6028      0.00000
    449       8.6478      0.00000
    450       8.6857      0.00000
    451       8.7082      0.00000
    452       8.7278      0.00000
    453       8.7562      0.00000
    454       8.7978      0.00000
    455       8.8184      0.00000
    456       8.8305      0.00000
    457       8.8605      0.00000
    458       8.8780      0.00000
    459       8.9010      0.00000
    460       8.9100      0.00000
    461       8.9415      0.00000
    462       8.9749      0.00000
    463       8.9998      0.00000
    464       9.0136      0.00000
    465       9.0230      0.00000
    466       9.0313      0.00000
    467       9.0851      0.00000
    468       9.0904      0.00000
    469       9.1147      0.00000
    470       9.1279      0.00000
    471       9.1474      0.00000
    472       9.1672      0.00000
    473       9.1809      0.00000
    474       9.1970      0.00000
    475       9.2004      0.00000
    476       9.2177      0.00000
    477       9.2269      0.00000
    478       9.2567      0.00000
    479       9.2648      0.00000
    480       9.2726      0.00000
    481       9.2907      0.00000
    482       9.3119      0.00000
    483       9.3193      0.00000
    484       9.3350      0.00000
    485       9.3615      0.00000
    486       9.3683      0.00000
    487       9.3837      0.00000
    488       9.3984      0.00000
    489       9.4008      0.00000
    490       9.4100      0.00000
    491       9.4176      0.00000
    492       9.4414      0.00000
    493       9.4587      0.00000
    494       9.4658      0.00000
    495       9.4871      0.00000
    496       9.5163      0.00000
    497       9.5228      0.00000
    498       9.5394      0.00000
    499       9.5465      0.00000
    500       9.5618      0.00000
    501       9.5724      0.00000
    502       9.5920      0.00000
    503       9.6047      0.00000
    504       9.6089      0.00000
    505       9.6146      0.00000
    506       9.6422      0.00000
    507       9.6495      0.00000
    508       9.6689      0.00000
    509       9.6795      0.00000
    510       9.6892      0.00000
    511       9.7003      0.00000
    512       9.7130      0.00000
    513       9.7271      0.00000
    514       9.7305      0.00000
    515       9.7655      0.00000
    516       9.7733      0.00000
    517       9.7991      0.00000
    518       9.8186      0.00000
    519       9.8255      0.00000
    520       9.8313      0.00000
    521       9.8476      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2988      2.00000
      2     -36.2545      2.00000
      3     -36.2263      2.00000
      4     -36.1751      2.00000
      5     -36.1388      2.00000
      6     -36.1321      2.00000
      7     -36.1278      2.00000
      8     -36.0134      2.00000
      9     -35.9828      2.00000
     10     -35.9194      2.00000
     11     -35.8537      2.00000
     12     -35.8206      2.00000
     13     -35.8161      2.00000
     14     -35.8010      2.00000
     15     -35.7666      2.00000
     16     -35.7350      2.00000
     17     -35.7058      2.00000
     18     -35.7027      2.00000
     19     -35.6965      2.00000
     20     -35.6905      2.00000
     21     -35.6458      2.00000
     22     -35.5612      2.00000
     23     -35.5553      2.00000
     24     -35.5489      2.00000
     25     -35.5164      2.00000
     26     -35.5068      2.00000
     27     -35.4999      2.00000
     28     -35.4459      2.00000
     29     -35.4412      2.00000
     30     -35.4344      2.00000
     31     -19.2604      2.00000
     32     -18.6595      2.00000
     33     -18.5505      2.00000
     34     -18.4468      2.00000
     35     -18.3746      2.00000
     36     -18.3425      2.00000
     37     -18.3360      2.00000
     38     -18.2529      2.00000
     39     -18.2308      2.00000
     40     -18.1908      2.00000
     41     -18.1258      2.00000
     42     -18.0981      2.00000
     43     -18.0487      2.00000
     44     -18.0302      2.00000
     45     -18.0120      2.00000
     46     -17.9935      2.00000
     47     -17.9793      2.00000
     48     -17.9202      2.00000
     49     -17.8515      2.00000
     50     -17.6248      2.00000
     51     -17.6088      2.00000
     52     -17.5426      2.00000
     53     -17.4727      2.00000
     54     -17.4660      2.00000
     55     -17.4433      2.00000
     56     -17.4302      2.00000
     57     -17.3914      2.00000
     58     -17.3777      2.00000
     59     -17.3405      2.00000
     60     -17.3237      2.00000
     61     -17.3143      2.00000
     62     -17.3073      2.00000
     63     -17.2728      2.00000
     64     -17.2580      2.00000
     65     -17.2439      2.00000
     66     -17.2221      2.00000
     67     -17.2042      2.00000
     68     -17.1978      2.00000
     69     -17.1894      2.00000
     70     -17.1822      2.00000
     71     -17.1671      2.00000
     72     -17.1337      2.00000
     73     -17.1175      2.00000
     74     -17.1010      2.00000
     75     -17.0946      2.00000
     76     -17.0896      2.00000
     77     -17.0775      2.00000
     78     -17.0682      2.00000
     79     -17.0607      2.00000
     80     -17.0499      2.00000
     81     -17.0400      2.00000
     82     -17.0231      2.00000
     83     -17.0117      2.00000
     84     -17.0081      2.00000
     85     -16.9914      2.00000
     86     -16.9820      2.00000
     87     -16.9786      2.00000
     88     -16.9699      2.00000
     89     -16.9582      2.00000
     90     -16.9541      2.00000
     91     -16.9381      2.00000
     92     -16.9272      2.00000
     93     -16.9010      2.00000
     94     -16.8855      2.00000
     95     -16.8817      2.00000
     96     -16.8774      2.00000
     97     -16.8671      2.00000
     98     -16.8576      2.00000
     99     -16.8465      2.00000
    100     -16.8374      2.00000
    101     -16.8282      2.00000
    102     -16.8163      2.00000
    103     -16.8047      2.00000
    104     -16.8005      2.00000
    105     -16.7917      2.00000
    106     -16.7834      2.00000
    107     -16.7787      2.00000
    108     -16.7640      2.00000
    109     -16.7567      2.00000
    110     -16.7528      2.00000
    111     -16.7440      2.00000
    112     -16.7347      2.00000
    113     -16.7136      2.00000
    114     -16.7056      2.00000
    115     -16.7042      2.00000
    116     -16.6994      2.00000
    117     -16.6873      2.00000
    118     -16.6696      2.00000
    119     -16.6611      2.00000
    120     -16.6377      2.00000
    121     -16.6298      2.00000
    122     -16.6229      2.00000
    123     -16.6050      2.00000
    124     -16.5925      2.00000
    125     -16.5861      2.00000
    126     -16.5807      2.00000
    127     -16.5751      2.00000
    128     -16.5601      2.00000
    129     -16.5521      2.00000
    130     -16.5471      2.00000
    131     -16.5343      2.00000
    132     -16.4975      2.00000
    133     -16.4757      2.00000
    134     -16.4513      2.00000
    135     -16.4385      2.00000
    136     -16.4082      2.00000
    137     -16.3995      2.00000
    138     -16.3743      2.00000
    139     -16.3436      2.00000
    140     -15.7327      2.00000
    141     -15.6911      2.00000
    142     -15.6329      2.00000
    143     -15.6285      2.00000
    144     -15.5444      2.00000
    145     -15.5049      2.00000
    146     -15.4968      2.00000
    147     -15.4547      2.00000
    148     -15.4252      2.00000
    149     -15.4037      2.00000
    150     -15.3879      2.00000
    151     -15.3772      2.00000
    152     -15.3675      2.00000
    153     -15.3497      2.00000
    154     -15.3308      2.00000
    155     -15.3192      2.00000
    156     -15.2942      2.00000
    157     -15.2805      2.00000
    158     -15.2472      2.00000
    159     -15.2369      2.00000
    160     -15.2185      2.00000
    161     -15.1998      2.00000
    162     -15.1932      2.00000
    163     -15.1827      2.00000
    164     -15.1805      2.00000
    165     -15.1737      2.00000
    166     -15.1607      2.00000
    167     -15.1532      2.00000
    168     -15.1383      2.00000
    169     -15.1129      2.00000
    170     -15.0999      2.00000
    171     -15.0877      2.00000
    172     -15.0705      2.00000
    173     -15.0542      2.00000
    174     -15.0460      2.00000
    175     -15.0308      2.00000
    176     -15.0083      2.00000
    177     -14.9994      2.00000
    178     -14.9897      2.00000
    179     -14.9754      2.00000
    180     -14.9567      2.00000
    181     -14.9366      2.00000
    182     -14.9241      2.00000
    183     -14.9114      2.00000
    184     -14.9001      2.00000
    185     -14.8924      2.00000
    186     -14.8664      2.00000
    187     -14.8568      2.00000
    188     -14.8419      2.00000
    189     -14.8328      2.00000
    190     -14.7929      2.00000
    191     -14.7700      2.00000
    192     -14.7636      2.00000
    193     -14.7420      2.00000
    194     -14.7202      2.00000
    195     -14.7057      2.00000
    196     -14.5780      2.00000
    197     -14.5284      2.00000
    198     -14.4614      2.00000
    199      -7.0751      2.00000
    200      -5.3990      2.00000
    201      -5.2932      2.00000
    202      -5.2612      2.00000
    203      -5.1055      2.00000
    204      -5.0649      2.00000
    205      -5.0078      2.00000
    206      -4.9660      2.00000
    207      -4.9535      2.00000
    208      -4.9387      2.00000
    209      -4.8854      2.00000
    210      -4.8025      2.00000
    211      -4.7929      2.00000
    212      -4.7478      2.00000
    213      -4.6992      2.00000
    214      -4.6771      2.00000
    215      -4.6652      2.00000
    216      -4.6082      2.00000
    217      -4.5388      2.00000
    218      -3.6951      2.00000
    219      -3.4958      2.00000
    220      -3.3812      2.00000
    221      -3.2686      2.00000
    222      -3.2407      2.00000
    223      -3.1384      2.00000
    224      -3.1245      2.00000
    225      -3.0942      2.00000
    226      -3.0653      2.00000
    227      -3.0461      2.00000
    228      -3.0121      2.00000
    229      -2.9908      2.00000
    230      -2.9713      2.00000
    231      -2.9680      2.00000
    232      -2.9604      2.00000
    233      -2.9112      2.00000
    234      -2.8939      2.00000
    235      -2.8775      2.00000
    236      -2.8007      2.00000
    237      -2.7978      2.00000
    238      -2.7850      2.00000
    239      -2.7497      2.00000
    240      -2.7440      2.00000
    241      -2.7271      2.00000
    242      -2.7192      2.00000
    243      -2.7132      2.00000
    244      -2.7019      2.00000
    245      -2.6925      2.00000
    246      -2.6813      2.00000
    247      -2.6610      2.00000
    248      -2.6465      2.00000
    249      -2.6212      2.00000
    250      -2.6061      2.00000
    251      -2.5930      2.00000
    252      -2.5594      2.00000
    253      -2.5495      2.00000
    254      -2.5449      2.00000
    255      -2.5159      2.00000
    256      -2.4976      2.00000
    257      -2.4777      2.00000
    258      -2.4532      2.00000
    259      -2.4432      2.00000
    260      -2.3982      2.00000
    261      -2.3897      2.00000
    262      -2.3763      2.00000
    263      -2.3382      2.00000
    264      -2.3338      2.00000
    265      -2.2953      2.00000
    266      -2.2720      2.00000
    267      -2.2268      2.00000
    268      -2.2164      2.00000
    269      -2.1897      2.00000
    270      -2.1793      2.00000
    271      -2.1574      2.00000
    272      -2.1350      2.00000
    273      -2.1193      2.00000
    274      -2.0911      2.00000
    275      -2.0518      2.00000
    276      -1.9731      2.00000
    277      -1.7577      2.00000
    278      -1.6545      2.00000
    279      -1.1979      2.00000
    280      -1.1514      2.00000
    281      -1.0830      2.00000
    282      -1.0639      2.00000
    283      -0.9927      2.00000
    284      -0.9532      2.00000
    285      -0.9335      2.00000
    286      -0.8937      2.00000
    287      -0.8516      2.00000
    288      -0.8208      2.00000
    289      -0.7947      2.00000
    290      -0.7779      2.00000
    291      -0.7448      2.00000
    292      -0.7290      2.00000
    293      -0.7200      2.00000
    294      -0.7098      2.00000
    295      -0.6835      2.00000
    296      -0.6628      2.00000
    297      -0.6485      2.00000
    298      -0.6402      2.00000
    299      -0.6280      2.00000
    300      -0.6152      2.00000
    301      -0.5860      2.00000
    302      -0.5620      2.00000
    303      -0.5402      2.00000
    304      -0.5350      2.00000
    305      -0.5316      2.00000
    306      -0.4869      2.00000
    307      -0.4751      2.00000
    308      -0.4608      2.00000
    309      -0.4447      2.00000
    310      -0.4280      2.00000
    311      -0.3931      2.00000
    312      -0.3895      2.00000
    313      -0.3698      2.00000
    314      -0.3565      2.00000
    315      -0.3396      2.00000
    316      -0.3200      2.00000
    317      -0.3106      2.00000
    318      -0.2967      2.00000
    319      -0.2880      2.00000
    320      -0.2674      2.00000
    321      -0.2624      2.00000
    322      -0.2337      2.00000
    323      -0.2326      2.00000
    324      -0.2240      2.00000
    325      -0.2071      2.00000
    326      -0.2010      2.00000
    327      -0.1722      2.00000
    328      -0.1545      2.00000
    329      -0.1412      2.00000
    330      -0.1302      2.00000
    331      -0.1137      2.00000
    332      -0.0980      2.00000
    333      -0.0697      2.00000
    334      -0.0581      2.00000
    335      -0.0290      2.00000
    336      -0.0095      2.00000
    337      -0.0023      2.00000
    338       0.0134      2.00000
    339       0.0359      2.00000
    340       0.0511      2.00000
    341       0.0646      2.00000
    342       0.0754      2.00000
    343       0.0912      2.00000
    344       0.1366      2.00000
    345       0.1649      2.00000
    346       0.1711      2.00000
    347       0.1928      2.00000
    348       0.2135      2.00000
    349       0.2284      2.00000
    350       0.2528      2.00000
    351       0.2546      2.00000
    352       0.2820      2.00000
    353       0.3058      2.00000
    354       0.3329      2.00000
    355       0.3409      2.00000
    356       0.3841      2.00000
    357       0.4060      2.00000
    358       0.4257      2.00000
    359       0.4509      2.00000
    360       0.4799      2.00000
    361       0.4875      2.00000
    362       0.5186      2.00000
    363       0.5519      2.00000
    364       0.5637      2.00000
    365       0.6427      2.00000
    366       0.6780      2.00000
    367       0.6951      2.00000
    368       0.7215      2.00000
    369       0.7320      2.00000
    370       0.7964      2.00000
    371       0.8765      2.00000
    372       0.9170      2.00000
    373       0.9470      2.00000
    374       0.9758      2.00000
    375       1.0127      2.00000
    376       1.0390      2.00000
    377       1.0631      2.00000
    378       1.0870      2.00000
    379       1.0914      2.00000
    380       1.1064      2.00000
    381       1.1124      2.00000
    382       1.1499      2.00000
    383       1.1673      2.00000
    384       1.1953      2.00000
    385       1.2046      2.00000
    386       1.2070      2.00000
    387       1.2360      2.00000
    388       1.2428      2.00000
    389       1.2525      2.00000
    390       1.2624      2.00000
    391       1.2768      2.00000
    392       1.2930      2.00000
    393       1.3143      2.00000
    394       1.3308      2.00000
    395       1.3472      2.00000
    396       1.3540      2.00000
    397       1.3699      2.00000
    398       1.3843      2.00000
    399       1.4035      2.00000
    400       1.4183      2.00000
    401       1.4378      2.00000
    402       1.4429      2.00000
    403       1.4461      2.00000
    404       1.4636      2.00000
    405       1.4746      2.00000
    406       1.4942      2.00000
    407       1.4968      2.00000
    408       1.5032      2.00000
    409       1.5152      2.00000
    410       1.5240      2.00000
    411       1.5547      2.00000
    412       1.5752      2.00000
    413       1.5924      2.00000
    414       1.6084      2.00000
    415       1.6168      2.00000
    416       1.6206      2.00000
    417       1.6392      2.00000
    418       1.6693      2.00000
    419       1.6871      2.00000
    420       1.7087      2.00000
    421       1.7207      2.00000
    422       1.7384      2.00000
    423       1.7558      2.00000
    424       1.7834      2.00000
    425       1.8009      2.00000
    426       1.8119      2.00000
    427       1.8329      2.00000
    428       1.8779      2.00000
    429       1.9301      2.00000
    430       1.9623      2.00000
    431       1.9932      2.00000
    432       2.0403      2.00000
    433       7.1857      0.00000
    434       7.8664      0.00000
    435       7.9906      0.00000
    436       8.0855      0.00000
    437       8.1103      0.00000
    438       8.1563      0.00000
    439       8.2753      0.00000
    440       8.2884      0.00000
    441       8.3856      0.00000
    442       8.4567      0.00000
    443       8.4677      0.00000
    444       8.4889      0.00000
    445       8.5240      0.00000
    446       8.5754      0.00000
    447       8.6169      0.00000
    448       8.6230      0.00000
    449       8.6585      0.00000
    450       8.6874      0.00000
    451       8.7314      0.00000
    452       8.7499      0.00000
    453       8.7626      0.00000
    454       8.7856      0.00000
    455       8.8160      0.00000
    456       8.8366      0.00000
    457       8.8704      0.00000
    458       8.8856      0.00000
    459       8.9119      0.00000
    460       8.9257      0.00000
    461       8.9376      0.00000
    462       8.9577      0.00000
    463       8.9865      0.00000
    464       9.0099      0.00000
    465       9.0244      0.00000
    466       9.0317      0.00000
    467       9.0588      0.00000
    468       9.0936      0.00000
    469       9.1060      0.00000
    470       9.1365      0.00000
    471       9.1425      0.00000
    472       9.1543      0.00000
    473       9.1662      0.00000
    474       9.1905      0.00000
    475       9.1921      0.00000
    476       9.2115      0.00000
    477       9.2238      0.00000
    478       9.2353      0.00000
    479       9.2640      0.00000
    480       9.2775      0.00000
    481       9.2961      0.00000
    482       9.3046      0.00000
    483       9.3237      0.00000
    484       9.3458      0.00000
    485       9.3530      0.00000
    486       9.3553      0.00000
    487       9.3702      0.00000
    488       9.3812      0.00000
    489       9.4059      0.00000
    490       9.4202      0.00000
    491       9.4300      0.00000
    492       9.4428      0.00000
    493       9.4597      0.00000
    494       9.4822      0.00000
    495       9.5031      0.00000
    496       9.5215      0.00000
    497       9.5265      0.00000
    498       9.5362      0.00000
    499       9.5433      0.00000
    500       9.5557      0.00000
    501       9.5742      0.00000
    502       9.5862      0.00000
    503       9.5984      0.00000
    504       9.6065      0.00000
    505       9.6209      0.00000
    506       9.6333      0.00000
    507       9.6490      0.00000
    508       9.6662      0.00000
    509       9.6711      0.00000
    510       9.6877      0.00000
    511       9.6916      0.00000
    512       9.7168      0.00000
    513       9.7338      0.00000
    514       9.7401      0.00000
    515       9.7433      0.00000
    516       9.7710      0.00000
    517       9.8160      0.00000
    518       9.8171      0.00000
    519       9.8321      0.00000
    520       9.8388      0.00000
    521       9.8620      0.00000
    522       9.8683      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.2988      2.00000
      2     -36.2545      2.00000
      3     -36.2263      2.00000
      4     -36.1751      2.00000
      5     -36.1388      2.00000
      6     -36.1321      2.00000
      7     -36.1278      2.00000
      8     -36.0134      2.00000
      9     -35.9828      2.00000
     10     -35.9194      2.00000
     11     -35.8537      2.00000
     12     -35.8206      2.00000
     13     -35.8160      2.00000
     14     -35.8010      2.00000
     15     -35.7666      2.00000
     16     -35.7350      2.00000
     17     -35.7058      2.00000
     18     -35.7027      2.00000
     19     -35.6965      2.00000
     20     -35.6905      2.00000
     21     -35.6458      2.00000
     22     -35.5612      2.00000
     23     -35.5553      2.00000
     24     -35.5489      2.00000
     25     -35.5164      2.00000
     26     -35.5068      2.00000
     27     -35.4999      2.00000
     28     -35.4459      2.00000
     29     -35.4412      2.00000
     30     -35.4344      2.00000
     31     -19.2586      2.00000
     32     -18.6522      2.00000
     33     -18.5574      2.00000
     34     -18.4499      2.00000
     35     -18.3923      2.00000
     36     -18.3438      2.00000
     37     -18.3015      2.00000
     38     -18.2749      2.00000
     39     -18.2138      2.00000
     40     -18.2059      2.00000
     41     -18.1300      2.00000
     42     -18.0968      2.00000
     43     -18.0372      2.00000
     44     -18.0307      2.00000
     45     -18.0171      2.00000
     46     -18.0032      2.00000
     47     -17.9813      2.00000
     48     -17.9157      2.00000
     49     -17.8519      2.00000
     50     -17.6428      2.00000
     51     -17.5902      2.00000
     52     -17.4987      2.00000
     53     -17.4719      2.00000
     54     -17.4671      2.00000
     55     -17.4550      2.00000
     56     -17.4428      2.00000
     57     -17.3881      2.00000
     58     -17.3738      2.00000
     59     -17.3478      2.00000
     60     -17.3287      2.00000
     61     -17.3220      2.00000
     62     -17.3023      2.00000
     63     -17.2858      2.00000
     64     -17.2494      2.00000
     65     -17.2320      2.00000
     66     -17.2182      2.00000
     67     -17.2094      2.00000
     68     -17.1938      2.00000
     69     -17.1873      2.00000
     70     -17.1704      2.00000
     71     -17.1647      2.00000
     72     -17.1553      2.00000
     73     -17.1310      2.00000
     74     -17.1255      2.00000
     75     -17.1002      2.00000
     76     -17.0910      2.00000
     77     -17.0714      2.00000
     78     -17.0606      2.00000
     79     -17.0586      2.00000
     80     -17.0407      2.00000
     81     -17.0309      2.00000
     82     -17.0200      2.00000
     83     -17.0178      2.00000
     84     -16.9959      2.00000
     85     -16.9870      2.00000
     86     -16.9772      2.00000
     87     -16.9750      2.00000
     88     -16.9690      2.00000
     89     -16.9507      2.00000
     90     -16.9489      2.00000
     91     -16.9378      2.00000
     92     -16.9222      2.00000
     93     -16.9169      2.00000
     94     -16.9103      2.00000
     95     -16.8862      2.00000
     96     -16.8772      2.00000
     97     -16.8679      2.00000
     98     -16.8569      2.00000
     99     -16.8456      2.00000
    100     -16.8362      2.00000
    101     -16.8345      2.00000
    102     -16.8147      2.00000
    103     -16.8113      2.00000
    104     -16.7973      2.00000
    105     -16.7841      2.00000
    106     -16.7806      2.00000
    107     -16.7742      2.00000
    108     -16.7686      2.00000
    109     -16.7515      2.00000
    110     -16.7496      2.00000
    111     -16.7385      2.00000
    112     -16.7342      2.00000
    113     -16.7169      2.00000
    114     -16.7085      2.00000
    115     -16.7046      2.00000
    116     -16.6951      2.00000
    117     -16.6814      2.00000
    118     -16.6738      2.00000
    119     -16.6640      2.00000
    120     -16.6427      2.00000
    121     -16.6279      2.00000
    122     -16.6240      2.00000
    123     -16.6052      2.00000
    124     -16.5940      2.00000
    125     -16.5907      2.00000
    126     -16.5815      2.00000
    127     -16.5741      2.00000
    128     -16.5607      2.00000
    129     -16.5502      2.00000
    130     -16.5485      2.00000
    131     -16.5352      2.00000
    132     -16.4967      2.00000
    133     -16.4753      2.00000
    134     -16.4479      2.00000
    135     -16.4377      2.00000
    136     -16.4084      2.00000
    137     -16.4015      2.00000
    138     -16.3724      2.00000
    139     -16.3447      2.00000
    140     -15.7498      2.00000
    141     -15.6816      2.00000
    142     -15.6452      2.00000
    143     -15.5991      2.00000
    144     -15.5473      2.00000
    145     -15.4962      2.00000
    146     -15.4881      2.00000
    147     -15.4535      2.00000
    148     -15.4492      2.00000
    149     -15.4103      2.00000
    150     -15.3919      2.00000
    151     -15.3822      2.00000
    152     -15.3489      2.00000
    153     -15.3386      2.00000
    154     -15.3258      2.00000
    155     -15.3161      2.00000
    156     -15.3060      2.00000
    157     -15.2815      2.00000
    158     -15.2455      2.00000
    159     -15.2317      2.00000
    160     -15.2146      2.00000
    161     -15.2116      2.00000
    162     -15.1985      2.00000
    163     -15.1886      2.00000
    164     -15.1740      2.00000
    165     -15.1727      2.00000
    166     -15.1665      2.00000
    167     -15.1539      2.00000
    168     -15.1343      2.00000
    169     -15.1072      2.00000
    170     -15.0948      2.00000
    171     -15.0859      2.00000
    172     -15.0776      2.00000
    173     -15.0505      2.00000
    174     -15.0465      2.00000
    175     -15.0374      2.00000
    176     -15.0095      2.00000
    177     -15.0010      2.00000
    178     -14.9877      2.00000
    179     -14.9791      2.00000
    180     -14.9558      2.00000
    181     -14.9369      2.00000
    182     -14.9227      2.00000
    183     -14.9121      2.00000
    184     -14.8956      2.00000
    185     -14.8883      2.00000
    186     -14.8691      2.00000
    187     -14.8568      2.00000
    188     -14.8427      2.00000
    189     -14.8292      2.00000
    190     -14.7972      2.00000
    191     -14.7717      2.00000
    192     -14.7614      2.00000
    193     -14.7445      2.00000
    194     -14.7209      2.00000
    195     -14.7100      2.00000
    196     -14.5780      2.00000
    197     -14.5282      2.00000
    198     -14.4617      2.00000
    199      -7.0750      2.00000
    200      -5.4089      2.00000
    201      -5.3178      2.00000
    202      -5.2149      2.00000
    203      -5.1029      2.00000
    204      -5.0692      2.00000
    205      -4.9953      2.00000
    206      -4.9743      2.00000
    207      -4.9648      2.00000
    208      -4.9353      2.00000
    209      -4.8835      2.00000
    210      -4.8014      2.00000
    211      -4.7902      2.00000
    212      -4.7532      2.00000
    213      -4.7059      2.00000
    214      -4.6786      2.00000
    215      -4.6610      2.00000
    216      -4.6040      2.00000
    217      -4.5388      2.00000
    218      -3.6746      2.00000
    219      -3.4968      2.00000
    220      -3.3770      2.00000
    221      -3.2525      2.00000
    222      -3.2335      2.00000
    223      -3.1335      2.00000
    224      -3.1163      2.00000
    225      -3.0851      2.00000
    226      -3.0685      2.00000
    227      -3.0430      2.00000
    228      -3.0117      2.00000
    229      -2.9888      2.00000
    230      -2.9685      2.00000
    231      -2.9627      2.00000
    232      -2.9447      2.00000
    233      -2.9265      2.00000
    234      -2.8949      2.00000
    235      -2.8702      2.00000
    236      -2.8455      2.00000
    237      -2.8014      2.00000
    238      -2.7859      2.00000
    239      -2.7645      2.00000
    240      -2.7423      2.00000
    241      -2.7368      2.00000
    242      -2.7353      2.00000
    243      -2.7203      2.00000
    244      -2.7105      2.00000
    245      -2.6862      2.00000
    246      -2.6672      2.00000
    247      -2.6564      2.00000
    248      -2.6295      2.00000
    249      -2.6273      2.00000
    250      -2.6008      2.00000
    251      -2.5917      2.00000
    252      -2.5617      2.00000
    253      -2.5560      2.00000
    254      -2.5512      2.00000
    255      -2.5149      2.00000
    256      -2.4979      2.00000
    257      -2.4764      2.00000
    258      -2.4435      2.00000
    259      -2.4220      2.00000
    260      -2.4091      2.00000
    261      -2.3944      2.00000
    262      -2.3823      2.00000
    263      -2.3460      2.00000
    264      -2.3333      2.00000
    265      -2.2920      2.00000
    266      -2.2730      2.00000
    267      -2.2569      2.00000
    268      -2.2254      2.00000
    269      -2.2065      2.00000
    270      -2.1788      2.00000
    271      -2.1695      2.00000
    272      -2.1454      2.00000
    273      -2.1198      2.00000
    274      -2.0868      2.00000
    275      -2.0381      2.00000
    276      -1.9757      2.00000
    277      -1.7844      2.00000
    278      -1.6560      2.00000
    279      -1.2143      2.00000
    280      -1.1319      2.00000
    281      -1.0503      2.00000
    282      -1.0491      2.00000
    283      -0.9983      2.00000
    284      -0.9629      2.00000
    285      -0.9494      2.00000
    286      -0.8698      2.00000
    287      -0.8506      2.00000
    288      -0.8074      2.00000
    289      -0.7964      2.00000
    290      -0.7790      2.00000
    291      -0.7604      2.00000
    292      -0.7357      2.00000
    293      -0.7156      2.00000
    294      -0.7025      2.00000
    295      -0.6970      2.00000
    296      -0.6770      2.00000
    297      -0.6648      2.00000
    298      -0.6311      2.00000
    299      -0.6234      2.00000
    300      -0.6176      2.00000
    301      -0.6069      2.00000
    302      -0.5593      2.00000
    303      -0.5468      2.00000
    304      -0.5352      2.00000
    305      -0.5215      2.00000
    306      -0.4922      2.00000
    307      -0.4606      2.00000
    308      -0.4470      2.00000
    309      -0.4369      2.00000
    310      -0.4238      2.00000
    311      -0.3852      2.00000
    312      -0.3754      2.00000
    313      -0.3646      2.00000
    314      -0.3470      2.00000
    315      -0.3405      2.00000
    316      -0.3142      2.00000
    317      -0.3065      2.00000
    318      -0.2999      2.00000
    319      -0.2864      2.00000
    320      -0.2775      2.00000
    321      -0.2662      2.00000
    322      -0.2343      2.00000
    323      -0.2259      2.00000
    324      -0.2138      2.00000
    325      -0.2056      2.00000
    326      -0.1944      2.00000
    327      -0.1792      2.00000
    328      -0.1585      2.00000
    329      -0.1385      2.00000
    330      -0.1287      2.00000
    331      -0.1162      2.00000
    332      -0.1126      2.00000
    333      -0.0867      2.00000
    334      -0.0617      2.00000
    335      -0.0406      2.00000
    336      -0.0054      2.00000
    337       0.0039      2.00000
    338       0.0180      2.00000
    339       0.0487      2.00000
    340       0.0561      2.00000
    341       0.0688      2.00000
    342       0.0881      2.00000
    343       0.1001      2.00000
    344       0.1304      2.00000
    345       0.1537      2.00000
    346       0.1792      2.00000
    347       0.2072      2.00000
    348       0.2151      2.00000
    349       0.2196      2.00000
    350       0.2458      2.00000
    351       0.2573      2.00000
    352       0.2824      2.00000
    353       0.3034      2.00000
    354       0.3370      2.00000
    355       0.3461      2.00000
    356       0.3826      2.00000
    357       0.4102      2.00000
    358       0.4177      2.00000
    359       0.4478      2.00000
    360       0.4768      2.00000
    361       0.4955      2.00000
    362       0.5264      2.00000
    363       0.5480      2.00000
    364       0.5600      2.00000
    365       0.6450      2.00000
    366       0.6747      2.00000
    367       0.6971      2.00000
    368       0.7112      2.00000
    369       0.7216      2.00000
    370       0.8612      2.00000
    371       0.8791      2.00000
    372       0.9118      2.00000
    373       0.9481      2.00000
    374       0.9891      2.00000
    375       1.0120      2.00000
    376       1.0190      2.00000
    377       1.0601      2.00000
    378       1.0679      2.00000
    379       1.0778      2.00000
    380       1.1135      2.00000
    381       1.1217      2.00000
    382       1.1336      2.00000
    383       1.1708      2.00000
    384       1.1842      2.00000
    385       1.2101      2.00000
    386       1.2187      2.00000
    387       1.2306      2.00000
    388       1.2413      2.00000
    389       1.2485      2.00000
    390       1.2638      2.00000
    391       1.2794      2.00000
    392       1.2895      2.00000
    393       1.3080      2.00000
    394       1.3326      2.00000
    395       1.3496      2.00000
    396       1.3627      2.00000
    397       1.3722      2.00000
    398       1.3931      2.00000
    399       1.4061      2.00000
    400       1.4072      2.00000
    401       1.4177      2.00000
    402       1.4342      2.00000
    403       1.4365      2.00000
    404       1.4577      2.00000
    405       1.4750      2.00000
    406       1.4827      2.00000
    407       1.4989      2.00000
    408       1.5109      2.00000
    409       1.5238      2.00000
    410       1.5473      2.00000
    411       1.5548      2.00000
    412       1.5696      2.00000
    413       1.5994      2.00000
    414       1.6047      2.00000
    415       1.6147      2.00000
    416       1.6185      2.00000
    417       1.6546      2.00000
    418       1.6555      2.00000
    419       1.6900      2.00000
    420       1.7069      2.00000
    421       1.7151      2.00000
    422       1.7349      2.00000
    423       1.7620      2.00000
    424       1.7793      2.00000
    425       1.7993      2.00000
    426       1.8118      2.00000
    427       1.8351      2.00000
    428       1.8780      2.00000
    429       1.9314      2.00000
    430       1.9650      2.00000
    431       1.9916      2.00000
    432       2.0398      2.00000
    433       7.1311      0.00000
    434       7.9309      0.00000
    435       7.9640      0.00000
    436       8.0658      0.00000
    437       8.1019      0.00000
    438       8.1482      0.00000
    439       8.2853      0.00000
    440       8.3162      0.00000
    441       8.3923      0.00000
    442       8.4689      0.00000
    443       8.4917      0.00000
    444       8.5115      0.00000
    445       8.5499      0.00000
    446       8.5739      0.00000
    447       8.5920      0.00000
    448       8.6153      0.00000
    449       8.6476      0.00000
    450       8.6698      0.00000
    451       8.6791      0.00000
    452       8.7290      0.00000
    453       8.7459      0.00000
    454       8.7984      0.00000
    455       8.8233      0.00000
    456       8.8342      0.00000
    457       8.8616      0.00000
    458       8.8776      0.00000
    459       8.9015      0.00000
    460       8.9350      0.00000
    461       8.9591      0.00000
    462       8.9776      0.00000
    463       9.0049      0.00000
    464       9.0055      0.00000
    465       9.0189      0.00000
    466       9.0450      0.00000
    467       9.0587      0.00000
    468       9.0964      0.00000
    469       9.1034      0.00000
    470       9.1169      0.00000
    471       9.1415      0.00000
    472       9.1606      0.00000
    473       9.1782      0.00000
    474       9.1970      0.00000
    475       9.2119      0.00000
    476       9.2247      0.00000
    477       9.2249      0.00000
    478       9.2408      0.00000
    479       9.2497      0.00000
    480       9.2689      0.00000
    481       9.2812      0.00000
    482       9.2944      0.00000
    483       9.3273      0.00000
    484       9.3340      0.00000
    485       9.3506      0.00000
    486       9.3617      0.00000
    487       9.3661      0.00000
    488       9.3865      0.00000
    489       9.3986      0.00000
    490       9.4208      0.00000
    491       9.4220      0.00000
    492       9.4330      0.00000
    493       9.4692      0.00000
    494       9.4746      0.00000
    495       9.4970      0.00000
    496       9.5127      0.00000
    497       9.5284      0.00000
    498       9.5448      0.00000
    499       9.5579      0.00000
    500       9.5617      0.00000
    501       9.5780      0.00000
    502       9.5807      0.00000
    503       9.6006      0.00000
    504       9.6132      0.00000
    505       9.6220      0.00000
    506       9.6358      0.00000
    507       9.6560      0.00000
    508       9.6684      0.00000
    509       9.6893      0.00000
    510       9.7020      0.00000
    511       9.7075      0.00000
    512       9.7176      0.00000
    513       9.7250      0.00000
    514       9.7544      0.00000
    515       9.7651      0.00000
    516       9.7818      0.00000
    517       9.7974      0.00000
    518       9.8201      0.00000
    519       9.8340      0.00000
    520       9.8426      0.00000
    521       9.8573      0.00000
    522       9.8709      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16926.82628-16787.84958-15842.63798    42.41216   -13.84883   -49.13126
  Hartree  5571.10890  5631.86191  6097.04607    18.61561     2.95837   -21.73152
  E(xc)   -4053.72334 -4053.14504 -4048.84935     0.18314    -0.22184    -0.11019
  Local   -1921.59759 -2099.93422 -3457.18014   -51.47033    -0.41170    64.32556
  n-local -2183.56291 -2182.78869 -2199.82749     1.38239     0.93454    -0.44185
  augment  1164.25500  1162.81244  1165.54081    -0.81128     0.59438     0.50011
  Kinetic 15137.71322 15113.53617 15072.28993   -14.83230     9.18243     6.20083
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.72951   -51.60354   -49.71466    -4.52061    -0.81265    -0.38833
  in kB     -47.65128   -50.46171   -48.61463    -4.42059    -0.79467    -0.37973
  external pressure =      -48.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.377E+01 0.976E+02   -.113E+03 0.580E+01 -.124E+03   0.178E+02 -.956E+01 0.266E+02   0.177E-03 -.416E-03 -.221E-02
   0.100E+03 -.112E+01 0.106E+03   -.121E+03 0.855E+01 -.133E+03   0.204E+02 -.744E+01 0.264E+02   -.431E-03 -.418E-04 -.476E-04
   0.105E+03 0.348E+01 0.893E+02   -.123E+03 0.654E+01 -.115E+03   0.177E+02 -.100E+02 0.255E+02   -.517E-03 0.954E-04 0.218E-02
   -.893E+02 0.231E+01 -.962E+02   0.106E+03 -.137E+02 0.123E+03   -.163E+02 0.114E+02 -.264E+02   -.484E-03 0.183E-04 -.101E-03
   -.108E+03 -.195E+01 -.104E+03   0.127E+03 -.724E+01 0.131E+03   -.189E+02 0.917E+01 -.275E+02   -.119E-02 0.263E-03 0.279E-02
   -.888E+02 -.192E+01 -.104E+03   0.105E+03 -.861E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.174E-04 -.496E-03 -.217E-02
   -.501E+02 0.790E+02 0.975E+02   0.509E+02 -.990E+02 -.124E+03   -.865E+00 0.199E+02 0.266E+02   0.321E-03 0.311E-03 -.227E-02
   -.585E+02 0.811E+02 0.105E+03   0.627E+02 -.102E+03 -.132E+03   -.421E+01 0.208E+02 0.268E+02   0.955E-04 -.302E-03 -.252E-03
   -.577E+02 0.896E+02 0.854E+02   0.581E+02 -.110E+03 -.110E+03   -.429E+00 0.204E+02 0.250E+02   0.623E-03 -.466E-03 0.251E-02
   0.430E+02 -.731E+02 -.918E+02   -.414E+02 0.927E+02 0.118E+03   -.156E+01 -.195E+02 -.264E+02   0.779E-03 -.266E-03 -.128E-03
   0.660E+02 -.852E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.274E+02   0.201E-03 -.449E-03 0.305E-02
   0.452E+02 -.754E+02 -.103E+03   -.445E+02 0.951E+02 0.131E+03   -.650E+00 -.197E+02 -.274E+02   0.614E-03 0.351E-03 -.207E-02
   -.420E+02 -.821E+02 0.982E+02   0.589E+02 0.922E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.442E-03 0.169E-03 -.221E-02
   -.407E+02 -.842E+02 0.102E+03   0.581E+02 0.941E+02 -.129E+03   -.174E+02 -.995E+01 0.274E+02   0.193E-03 0.134E-02 0.254E-03
   -.455E+02 -.896E+02 0.980E+02   0.626E+02 0.992E+02 -.124E+03   -.172E+02 -.964E+01 0.259E+02   0.566E-03 0.116E-02 0.245E-02
   0.388E+02 0.723E+02 -.106E+03   -.557E+02 -.799E+02 0.134E+03   0.169E+02 0.755E+01 -.276E+02   0.103E-03 0.759E-03 -.251E-03
   0.503E+02 0.798E+02 -.972E+02   -.677E+02 -.889E+02 0.125E+03   0.175E+02 0.918E+01 -.276E+02   0.591E-03 0.158E-02 0.215E-02
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   -.609E-03 -.936E-05 -.229E-02
   -.914E+02 -.534E+01 0.996E+02   0.109E+03 -.370E+01 -.127E+03   -.174E+02 0.902E+01 0.272E+02   0.184E-03 0.387E-03 -.240E-03
   -.958E+02 -.366E+01 0.104E+03   0.112E+03 -.642E+01 -.132E+03   -.161E+02 0.101E+02 0.287E+02   -.101E-02 -.903E-03 0.448E-03
   -.928E+02 -.194E+01 0.991E+02   0.110E+03 -.768E+01 -.125E+03   -.171E+02 0.962E+01 0.263E+02   -.288E-03 0.204E-03 -.985E-03
   0.850E+02 -.401E+00 -.104E+03   -.101E+03 0.110E+02 0.131E+03   0.160E+02 -.106E+02 -.273E+02   -.276E-03 0.230E-03 -.558E-03
   0.872E+02 -.710E+01 -.869E+02   -.102E+03 0.184E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.780E-03 -.158E-03 0.907E-03
   0.849E+02 0.436E+01 -.106E+03   -.101E+03 0.585E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.123E-03 0.375E-03 0.200E-03
   0.527E+02 -.789E+02 0.993E+02   -.531E+02 0.991E+02 -.126E+03   0.449E+00 -.201E+02 0.272E+02   -.211E-03 -.238E-04 -.323E-03
   0.586E+02 -.762E+02 0.103E+03   -.579E+02 0.955E+02 -.132E+03   -.720E+00 -.193E+02 0.283E+02   0.103E-02 -.159E-03 0.987E-03
   0.504E+02 -.793E+02 0.994E+02   -.504E+02 0.989E+02 -.126E+03   0.551E-01 -.196E+02 0.266E+02   0.161E-03 -.314E-03 -.104E-02
   -.439E+02 0.749E+02 -.104E+03   0.425E+02 -.942E+02 0.131E+03   0.138E+01 0.193E+02 -.272E+02   0.957E-04 -.235E-03 -.618E-03
   -.432E+02 0.806E+02 -.820E+02   0.400E+02 -.997E+02 0.108E+03   0.322E+01 0.191E+02 -.260E+02   0.972E-03 0.902E-04 0.700E-03
   -.470E+02 0.753E+02 -.104E+03   0.461E+02 -.951E+02 0.133E+03   0.914E+00 0.198E+02 -.282E+02   0.362E-04 -.299E-03 0.319E-04
   0.412E+02 0.843E+02 0.997E+02   -.578E+02 -.962E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.359E-03 0.883E-04 -.313E-03
   0.486E+02 0.761E+02 0.103E+03   -.654E+02 -.874E+02 -.129E+03   0.168E+02 0.111E+02 0.259E+02   0.182E-03 0.466E-02 0.412E-03
   0.453E+02 0.817E+02 0.957E+02   -.625E+02 -.918E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.772E-04 0.345E-03 -.120E-02
   -.440E+02 -.754E+02 -.103E+03   0.616E+02 0.845E+02 0.130E+03   -.176E+02 -.902E+01 -.270E+02   0.378E-03 0.527E-04 -.573E-03
   -.503E+02 -.669E+02 -.947E+02   0.678E+02 0.754E+02 0.120E+03   -.175E+02 -.852E+01 -.254E+02   -.118E-03 0.158E-02 0.140E-02
   -.421E+02 -.803E+02 -.103E+03   0.598E+02 0.901E+02 0.131E+03   -.177E+02 -.979E+01 -.279E+02   0.223E-03 -.528E-03 0.231E-03
   -.654E+02 -.238E+02 -.434E+01   0.911E+02 0.429E+02 0.467E+01   -.257E+02 -.191E+02 -.333E+00   0.217E-03 0.320E-04 -.221E-02
   -.739E+02 -.243E+02 0.488E-02   0.998E+02 0.439E+02 0.102E+01   -.259E+02 -.196E+02 -.100E+01   0.134E-03 0.105E-03 0.628E-04
   -.651E+02 -.245E+02 -.354E+01   0.911E+02 0.433E+02 0.406E+01   -.260E+02 -.189E+02 -.524E+00   -.126E-02 -.118E-02 0.155E-02
   0.632E+02 0.250E+02 0.180E+01   -.891E+02 -.438E+02 -.208E+01   0.259E+02 0.189E+02 0.275E+00   -.261E-03 -.500E-03 -.244E-03
   0.736E+02 0.237E+02 0.659E+01   -.980E+02 -.447E+02 -.728E+01   0.244E+02 0.209E+02 0.692E+00   -.520E-04 0.551E-03 0.273E-02
   0.636E+02 0.235E+02 -.111E+01   -.894E+02 -.427E+02 0.117E+01   0.257E+02 0.192E+02 -.597E-01   0.562E-03 0.546E-04 -.251E-02
   0.523E+02 -.412E+02 -.426E+01   -.818E+02 0.540E+02 0.438E+01   0.295E+02 -.128E+02 -.115E+00   -.170E-03 0.120E-03 -.220E-02
   0.544E+02 -.324E+02 0.671E+00   -.840E+02 0.456E+02 -.825E+00   0.296E+02 -.132E+02 0.165E+00   0.102E-03 0.821E-04 0.281E-03
   0.514E+02 -.466E+02 -.120E+01   -.808E+02 0.597E+02 0.178E+01   0.293E+02 -.131E+02 -.585E+00   0.152E-02 -.402E-03 0.189E-02
   -.519E+02 0.477E+02 0.712E+00   0.810E+02 -.603E+02 -.118E+01   -.291E+02 0.127E+02 0.468E+00   0.560E-03 0.383E-04 -.345E-03
   -.572E+02 0.219E+02 0.831E+01   0.879E+02 -.321E+02 -.893E+01   -.308E+02 0.102E+02 0.635E+00   0.667E-03 0.200E-02 0.225E-02
   -.527E+02 0.431E+02 -.121E+01   0.822E+02 -.558E+02 0.113E+01   -.295E+02 0.127E+02 0.871E-01   -.362E-03 0.171E-03 -.259E-02
   0.110E+02 0.663E+02 0.188E+00   -.731E+01 -.981E+02 -.418E+00   -.373E+01 0.318E+02 0.231E+00   0.118E-04 -.994E-04 -.221E-02
   -.881E+00 0.667E+02 0.101E+02   0.574E+01 -.985E+02 -.104E+02   -.482E+01 0.318E+02 0.233E+00   -.140E-02 -.111E-03 0.739E-03
   0.104E+02 0.693E+02 -.481E+00   -.672E+01 -.101E+03 0.586E+00   -.362E+01 0.318E+02 -.112E+00   -.434E-03 0.170E-02 0.177E-02
   -.880E+01 -.700E+02 -.845E+01   0.529E+01 0.102E+03 0.916E+01   0.351E+01 -.320E+02 -.710E+00   -.124E-03 0.630E-03 -.228E-03
   0.354E+01 -.644E+02 0.137E+01   -.990E+01 0.960E+02 -.148E+01   0.638E+01 -.316E+02 0.117E+00   -.874E-03 -.592E-03 0.270E-02
   -.103E+02 -.664E+02 -.410E+01   0.655E+01 0.983E+02 0.450E+01   0.379E+01 -.319E+02 -.397E+00   0.534E-04 -.390E-03 -.265E-02
   -.859E+02 0.127E+02 0.123E+01   0.114E+03 0.205E+01 -.216E+01   -.285E+02 -.148E+02 0.928E+00   0.150E-04 -.194E-03 -.181E-02
   -.828E+02 0.350E+01 0.279E+02   0.111E+03 0.120E+02 -.317E+02   -.279E+02 -.155E+02 0.378E+01   -.169E-03 -.521E-04 0.501E-03
   -.872E+02 0.139E+02 -.113E+00   0.116E+03 0.107E+01 -.532E+00   -.285E+02 -.149E+02 0.657E+00   0.311E-03 0.497E-03 0.128E-02
   0.848E+02 -.145E+02 -.154E+01   -.113E+03 -.276E+00 0.964E+00   0.286E+02 0.148E+02 0.586E+00   0.335E-04 0.307E-03 -.373E-03
   0.640E+02 0.636E+01 -.121E+02   -.901E+02 -.231E+02 0.140E+02   0.261E+02 0.167E+02 -.189E+01   -.720E-03 0.274E-03 0.282E-02
   0.855E+02 -.134E+02 0.376E+00   -.114E+03 -.142E+01 -.731E+00   0.284E+02 0.148E+02 0.363E+00   0.166E-03 -.107E-03 -.225E-02
   0.325E+02 -.803E+02 0.255E+01   -.595E+02 0.975E+02 -.361E+01   0.270E+02 -.172E+02 0.107E+01   0.204E-03 0.109E-03 -.178E-02
   0.373E+02 -.729E+02 0.130E+02   -.646E+02 0.898E+02 -.159E+02   0.273E+02 -.169E+02 0.292E+01   0.321E-03 -.268E-03 0.441E-03
   0.325E+02 -.840E+02 0.256E+01   -.596E+02 0.101E+03 -.350E+01   0.272E+02 -.175E+02 0.958E+00   -.415E-03 0.820E-05 0.966E-03
   -.339E+02 0.841E+02 -.891E+00   0.610E+02 -.102E+03 0.236E+00   -.272E+02 0.176E+02 0.671E+00   -.529E-04 -.876E-04 -.548E-03
   -.493E+02 0.570E+02 -.198E+01   0.771E+02 -.708E+02 0.330E+01   -.278E+02 0.139E+02 -.134E+01   -.284E-03 -.426E-03 0.289E-02
   -.314E+02 0.807E+02 -.250E+01   0.584E+02 -.980E+02 0.247E+01   -.270E+02 0.172E+02 0.388E-01   0.188E-03 0.135E-03 -.226E-02
   0.551E+02 0.677E+02 -.392E+01   -.565E+02 -.998E+02 0.365E+01   0.145E+01 0.321E+02 0.272E+00   -.235E-03 0.127E-04 -.179E-02
   0.671E+02 0.733E+02 -.117E+01   -.699E+02 -.106E+03 0.131E+01   0.270E+01 0.323E+02 -.117E+00   0.471E-03 0.561E-03 -.544E-03
   0.550E+02 0.662E+02 -.252E+01   -.565E+02 -.984E+02 0.273E+01   0.149E+01 0.321E+02 -.183E+00   0.259E-03 -.514E-03 0.803E-03
   -.528E+02 -.667E+02 0.977E+01   0.542E+02 0.986E+02 -.120E+02   -.142E+01 -.319E+02 0.227E+01   0.180E-03 -.952E-05 -.676E-03
   -.422E+02 -.602E+02 0.139E+02   0.419E+02 0.915E+02 -.155E+02   0.292E+00 -.314E+02 0.152E+01   0.414E-03 0.116E-02 0.327E-02
   -.546E+02 -.683E+02 0.291E+01   0.560E+02 0.100E+03 -.371E+01   -.139E+01 -.321E+02 0.811E+00   -.345E-03 -.637E-04 -.215E-02
   -.131E+00 0.253E+00 0.282E+02   0.210E+00 0.572E-01 -.612E+02   -.802E-01 -.310E+00 0.329E+02   0.406E-04 0.464E-04 -.365E-03
   -.188E+02 -.443E+02 0.141E+02   0.287E+02 0.671E+02 -.347E+02   -.988E+01 -.227E+02 0.204E+02   -.186E-02 -.381E-02 0.591E-02
   0.144E+01 0.245E+01 0.428E+02   -.162E+01 -.246E+01 -.757E+02   0.185E+00 0.966E-02 0.330E+02   -.146E-03 -.732E-04 0.993E-03
   0.664E+00 -.885E+00 0.244E+02   -.317E+00 0.204E+01 -.572E+02   -.352E+00 -.116E+01 0.328E+02   0.136E-03 0.203E-03 -.475E-03
   0.221E+02 0.474E+02 -.648E+01   -.379E+02 -.845E+02 -.909E+00   0.159E+02 0.372E+02 0.742E+01   -.228E-02 -.298E-02 -.654E-03
   0.823E-01 0.418E+00 0.316E+02   -.137E+00 -.329E+00 -.645E+02   0.541E-01 -.876E-01 0.329E+02   -.295E-04 0.532E-04 -.104E-02
   0.105E+03 0.448E+02 -.181E+01   -.104E+03 -.457E+02 0.185E+01   -.192E+01 0.825E+00 -.269E-01   -.162E-03 0.228E-03 -.381E-02
   0.993E+02 0.413E+02 0.402E+01   -.971E+02 -.416E+02 -.425E+01   -.225E+01 0.268E+00 0.213E+00   0.180E-03 0.115E-02 0.868E-03
   0.110E+03 0.481E+02 0.125E+02   -.108E+03 -.489E+02 -.118E+02   -.186E+01 0.769E+00 -.706E+00   -.404E-03 0.510E-03 0.259E-02
   -.108E+03 -.475E+02 -.459E+01   0.106E+03 0.482E+02 0.419E+01   0.198E+01 -.780E+00 0.403E+00   0.519E-04 0.269E-03 -.934E-03
   -.109E+03 -.562E+02 0.414E+01   0.106E+03 0.554E+02 -.372E+01   0.264E+01 0.850E+00 -.432E+00   0.176E-03 0.600E-03 0.476E-02
   -.108E+03 -.482E+02 0.931E+01   0.106E+03 0.489E+02 -.880E+01   0.198E+01 -.773E+00 -.502E+00   -.550E-03 0.249E-05 -.416E-02
   -.955E+02 0.700E+02 -.175E+00   0.951E+02 -.678E+02 0.214E+00   0.324E+00 -.212E+01 -.314E-01   -.106E-03 -.205E-03 -.391E-02
   -.911E+02 0.557E+02 0.189E+01   0.909E+02 -.539E+02 -.281E+01   0.232E+00 -.177E+01 0.892E+00   -.308E-03 -.604E-03 0.167E-02
   -.958E+02 0.746E+02 0.157E+02   0.957E+02 -.725E+02 -.150E+02   0.104E+00 -.205E+01 -.694E+00   -.300E-03 -.881E-04 0.278E-02
   0.889E+02 -.747E+02 -.407E+01   -.887E+02 0.726E+02 0.374E+01   -.208E+00 0.213E+01 0.337E+00   0.344E-04 0.448E-04 -.822E-03
   0.124E+03 -.598E+02 0.421E+01   -.121E+03 0.576E+02 -.394E+01   -.320E+01 0.220E+01 -.276E+00   0.179E-03 -.726E-03 0.487E-02
   0.954E+02 -.694E+02 0.682E+01   -.951E+02 0.673E+02 -.632E+01   -.313E+00 0.210E+01 -.494E+00   0.388E-03 -.269E-03 -.424E-02
   -.110E+02 -.118E+03 0.973E+00   0.938E+01 0.116E+03 -.882E+00   0.162E+01 0.134E+01 -.833E-01   0.343E-03 0.125E-03 -.382E-02
   0.116E+02 -.105E+03 0.832E+00   -.124E+02 0.103E+03 -.157E+01   0.822E+00 0.144E+01 0.721E+00   0.687E-03 -.371E-04 0.160E-02
   -.923E+01 -.118E+03 0.180E+02   0.758E+01 0.117E+03 -.173E+02   0.164E+01 0.118E+01 -.701E+00   0.481E-03 -.216E-03 0.288E-02
   0.150E+02 0.113E+03 -.102E+02   -.132E+02 -.112E+03 0.965E+01   -.175E+01 -.129E+01 0.557E+00   0.220E-03 0.180E-03 -.916E-03
   -.317E+02 0.125E+03 0.473E+01   0.310E+02 -.121E+03 -.467E+01   0.661E+00 -.354E+01 -.619E-01   -.305E-04 0.376E-03 0.513E-02
   0.120E+02 0.118E+03 0.682E+01   -.104E+02 -.116E+03 -.631E+01   -.164E+01 -.131E+01 -.491E+00   0.517E-04 0.402E-03 -.448E-02
   0.926E+00 0.533E+01 -.617E+02   -.601E+00 -.537E+01 0.612E+02   -.324E+00 0.276E-01 0.463E+00   -.270E-03 0.833E-04 0.203E-03
   -.110E+02 0.306E+01 -.415E+02   0.107E+02 -.309E+01 0.421E+02   0.307E+00 0.155E-01 -.641E+00   -.287E-03 0.228E-04 0.648E-02
   0.153E+01 0.109E+01 -.533E+02   -.148E+01 -.108E+01 0.537E+02   -.534E-01 -.217E-01 -.355E+00   -.113E-04 0.822E-04 -.573E-02
   0.335E+01 0.153E+02 0.393E+02   -.328E+01 -.150E+02 -.400E+02   -.822E-01 -.326E+00 0.751E+00   0.179E-03 -.186E-03 0.350E-05
   0.199E+01 -.653E+01 0.636E+02   -.226E+01 0.653E+01 -.627E+02   0.255E+00 -.156E-02 -.827E+00   0.331E-03 0.366E-04 0.602E-02
   -.414E+00 -.341E+00 0.507E+02   0.433E+00 0.337E+00 -.506E+02   -.195E-01 0.513E-02 -.589E-01   0.318E-04 -.141E-03 -.566E-02
   0.469E+01 0.140E+01 -.643E+02   -.455E+01 -.139E+01 0.641E+02   -.134E+00 -.844E-02 0.208E+00   -.635E-04 0.333E-05 -.188E-02
   0.769E+01 -.173E+02 -.484E+02   -.800E+01 0.170E+02 0.479E+02   0.303E+00 0.247E+00 0.520E+00   0.190E-03 -.185E-05 0.268E-02
   0.182E+01 0.916E+00 -.420E+02   -.178E+01 -.904E+00 0.429E+02   -.363E-01 -.182E-01 -.913E+00   0.189E-03 -.645E-04 -.160E-02
   -.619E+01 0.259E+01 0.416E+02   0.615E+01 -.259E+01 -.420E+02   0.393E-01 -.317E-03 0.447E+00   -.392E-05 -.683E-04 -.223E-02
   -.153E+02 0.250E+02 0.460E+02   0.153E+02 -.247E+02 -.470E+02   0.527E-01 -.225E+00 0.903E+00   -.339E-03 0.298E-04 0.258E-02
   -.281E+01 -.183E+01 0.643E+02   0.273E+01 0.184E+01 -.636E+02   0.826E-01 -.858E-02 -.649E+00   -.714E-04 -.247E-04 -.137E-02
   0.102E+02 0.410E+02 -.767E+00   -.112E+02 -.402E+02 0.907E+00   0.100E+01 -.754E+00 -.114E+00   -.594E-04 -.185E-03 -.192E-02
   0.746E+01 0.311E+02 0.122E+02   -.859E+01 -.305E+02 -.121E+02   0.116E+01 -.551E+00 -.604E-01   0.116E-03 -.416E-03 0.265E-03
   0.877E+01 0.425E+02 -.212E+01   -.973E+01 -.417E+02 0.265E+01   0.960E+00 -.770E+00 -.532E+00   0.411E-03 -.781E-03 0.153E-02
   -.703E+01 -.433E+02 -.621E+00   0.804E+01 0.425E+02 0.531E+00   -.101E+01 0.859E+00 0.931E-01   -.906E-05 -.235E-03 -.330E-03
   -.203E+02 -.381E+02 -.119E+01   0.221E+02 0.370E+02 0.110E+01   -.176E+01 0.106E+01 0.600E-01   0.966E-04 -.113E-03 0.253E-02
   -.974E+01 -.415E+02 0.201E+00   0.108E+02 0.407E+02 0.182E+00   -.102E+01 0.754E+00 -.356E+00   -.232E-03 -.122E-03 -.226E-02
   -.408E+02 -.130E+02 -.518E+00   0.406E+02 0.117E+02 0.662E+00   0.176E+00 0.130E+01 -.117E+00   0.221E-03 0.529E-04 -.187E-02
   -.396E+02 -.108E+02 0.814E+01   0.395E+02 0.968E+01 -.844E+01   0.726E-01 0.114E+01 0.286E+00   0.824E-04 0.207E-03 0.505E-03
   -.418E+02 -.132E+02 -.215E+01   0.415E+02 0.120E+02 0.283E+01   0.260E+00 0.118E+01 -.666E+00   0.553E-03 0.507E-03 0.142E-02
   0.416E+02 0.144E+02 0.164E+01   -.414E+02 -.132E+02 -.165E+01   -.283E+00 -.126E+01 0.139E-01   0.249E-03 0.194E-03 -.272E-03
   0.495E+02 0.361E+01 0.147E+01   -.494E+02 -.152E+01 -.139E+01   -.920E-01 -.206E+01 -.996E-01   0.107E-03 0.110E-03 0.230E-02
   0.414E+02 0.121E+02 -.445E+00   -.412E+02 -.108E+02 0.773E+00   -.150E+00 -.127E+01 -.304E+00   0.281E-03 -.174E-03 -.228E-02
   0.316E+02 -.280E+02 -.232E+01   -.305E+02 0.285E+02 0.247E+01   -.115E+01 -.495E+00 -.123E+00   -.191E-03 0.807E-04 -.193E-02
   0.297E+02 -.232E+02 -.555E+00   -.291E+02 0.235E+02 -.874E-01   -.605E+00 -.317E+00 0.652E+00   -.335E-03 0.176E-03 0.471E-03
   0.317E+02 -.324E+02 0.861E-01   -.304E+02 0.328E+02 0.500E+00   -.120E+01 -.424E+00 -.599E+00   -.717E-03 0.171E-03 0.149E-02
   -.304E+02 0.288E+02 -.601E+00   0.292E+02 -.294E+02 0.511E+00   0.129E+01 0.584E+00 0.979E-01   -.337E-03 -.473E-04 -.346E-03
   -.214E+02 0.190E+02 0.945E+01   0.206E+02 -.202E+02 -.863E+01   0.776E+00 0.113E+01 -.845E+00   -.494E-03 0.122E-05 0.236E-02
   -.318E+02 0.290E+02 -.565E+00   0.306E+02 -.295E+02 0.102E+01   0.119E+01 0.489E+00 -.426E+00   -.458E-04 0.282E-03 -.218E-02
   0.103E+01 0.173E+01 -.762E+02   -.114E+01 -.200E+01 0.841E+02   0.931E-01 0.254E+00 -.784E+01   0.147E-04 0.439E-05 -.147E-03
   -.803E+01 -.177E+02 -.706E+02   0.937E+01 0.209E+02 0.778E+02   -.133E+01 -.303E+01 -.735E+01   -.576E-04 0.107E-04 0.825E-03
   -.142E+00 0.115E+00 -.756E+02   0.155E+00 -.132E+00 0.835E+02   -.136E-01 0.143E-01 -.786E+01   -.158E-05 0.926E-05 -.590E-03
   0.166E+00 0.657E+00 -.754E+02   -.192E+00 -.727E+00 0.833E+02   0.229E-01 0.667E-01 -.787E+01   0.927E-05 0.139E-04 -.240E-03
   -.129E+02 -.277E+02 0.526E+02   0.149E+02 0.326E+02 -.585E+02   -.195E+01 -.474E+01 0.580E+01   -.112E-03 -.132E-03 0.195E-03
   -.101E+00 0.552E+00 -.748E+02   0.124E+00 -.597E+00 0.826E+02   -.262E-01 0.415E-01 -.785E+01   -.168E-04 0.146E-06 -.633E-04
   0.161E+02 0.323E+02 -.512E+02   -.183E+02 -.374E+02 0.563E+02   0.231E+01 0.534E+01 -.511E+01   -.396E-05 0.477E-04 0.192E-03
 -----------------------------------------------------------------------------------------------
   -.203E+01 -.108E+02 -.119E+03   0.380E-12 0.369E-12 0.242E-12   0.203E+01 0.108E+02 0.119E+03   -.310E-02 0.717E-02 0.200E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84590      0.70603      0.42597        -0.003930      0.002506     -0.006820
      2.68165      0.61602      7.41136         0.026864     -0.004789     -0.006047
      2.83800      0.68812     14.24040         0.022465     -0.004519      0.017761
      1.89194      7.54874      6.39127         0.011029     -0.005904     -0.007461
      2.03071      7.57401     13.26923         0.034611     -0.009464      0.008566
      1.88972      7.55964     20.20735        -0.001274      0.003637     -0.011938
      7.57254      2.12646      0.43873        -0.001596     -0.003254     -0.005367
      7.70019      2.07949      7.42024        -0.008073      0.018626      0.002233
      7.51307      2.11680     14.26736        -0.024278      0.019288      0.014630
     -2.64897      6.12830      6.35746        -0.016135      0.008683      0.002307
     -2.84996      6.22312     13.24518        -0.005426      0.007597     -0.002320
     -2.70823      6.14152     20.19542        -0.005808     -0.005136     -0.013725
      3.95500      5.47160      0.42143         0.002529     -0.001328     -0.007894
      3.96253      5.42987      7.33319        -0.017888     -0.050362     -0.003278
      3.93886      5.40925     14.23206        -0.014337     -0.041834     -0.000677
      0.84464      2.94508      6.42952        -0.006721     -0.020580      0.002524
      0.78389      2.72018     13.32408        -0.023054     -0.019848      0.038736
      0.83843      2.88935     20.21683         0.007849      0.008048     -0.004703
      1.94726      7.63098      3.89378        -0.007091     -0.011088     -0.010171
      1.90059      7.54468     10.77501         0.047598      0.016176      0.018769
      1.93092      7.59466     17.70593        -0.001908     -0.005363     -0.007294
      2.93161      0.74399      2.92844         0.003264     -0.006610     -0.007194
      2.99163      0.74946      9.89105         0.034877     -0.012849     -0.002504
      2.89363      0.70670     16.74283         0.009810     -0.018301      0.000253
     -2.71837      6.16736      3.85952         0.007751     -0.000225     -0.006347
     -2.70315      6.15836     10.75763        -0.031844      0.013044      0.004852
     -2.73838      6.15114     17.69272         0.003474      0.003110     -0.008397
      7.47135      2.17080      2.93839        -0.000021      0.004155     -0.006164
      7.36220      2.20439      9.89028        -0.029059      0.001095      0.001430
      7.45940      2.15746     16.76530         0.001580      0.009346      0.000759
      0.84179      2.74644      3.92584        -0.012203     -0.004287     -0.004131
      0.75937      2.56397     10.86972        -0.014269     -0.133399      0.047954
      0.82220      2.81277     17.71754        -0.006093     -0.001248      0.002984
      3.97183      5.42863      2.92362        -0.008094      0.001919     -0.008605
      3.96157      5.45171      9.84203         0.007731     -0.015854     -0.002609
      3.95731      5.42169     16.73911        -0.008927      0.019916     -0.012645
     -0.82708      4.04003      1.69060        -0.000780      0.002154      0.003371
     -0.83443      4.04276      8.68059        -0.001605      0.000120      0.020769
     -0.84826      4.01873     15.50318         0.019158      0.025235      0.002472
      5.64549      4.26989      5.10707         0.004821      0.010362     -0.004366
      5.65263      4.22615     12.00547         0.006774     -0.009558      0.003006
      5.62882      4.25317     18.94244        -0.005310      0.000565     -0.002370
      1.72460      5.54831      1.68088        -0.003898     -0.002421      0.000592
      1.72305      5.56905      8.59140        -0.003921      0.004708      0.011471
      1.71341      5.52697     15.49457        -0.034657      0.003653     -0.008434
      3.07505      2.75515      5.15607        -0.017892     -0.006697     -0.003041
      3.04239      2.70778     12.05283        -0.020229     -0.059051      0.018825
      3.07017      2.75721     18.94265         0.001994     -0.001403      0.002831
     -0.84756      7.01337      1.65907         0.000902     -0.002934     -0.000374
     -0.85701      7.00350      8.59489         0.037954     -0.006616     -0.011840
     -0.87415      6.98320     15.47200         0.015748     -0.039215     -0.004513
      5.67497      1.31594      5.17510         0.002851     -0.015870     -0.000627
      5.64196      1.25445     12.05790         0.024001      0.001094      0.008379
      5.64451      1.28983     18.95881        -0.000448     -0.000191      0.003217
      5.04137      1.05155      1.61873        -0.001361     -0.001421      0.001156
      4.98044      1.06000      8.42650         0.016312      0.005206     -0.013022
      5.02075      1.02129     15.44270         0.002566     -0.012829      0.013011
     -0.23797      7.28264      5.10870        -0.004227     -0.008537      0.010286
     -0.17066      7.19124     12.12636         0.034045     -0.005146     -0.011896
     -0.24412      7.25121     18.92327        -0.002150     -0.003792      0.004911
      6.16452      3.85288      1.62228        -0.000729     -0.000595      0.002753
      6.17080      3.84149      8.45663        -0.005655      0.011052     -0.007845
      6.14366      3.85080     15.45306         0.004552      0.005565      0.021960
     -1.34430      4.43283      5.07424        -0.001229     -0.000446      0.014210
     -1.37352      4.52420     12.10627         0.005139      0.021696     -0.019619
     -1.36461      4.44350     18.92882         0.000095     -0.000126      0.002071
      3.16360      3.42290      1.65465         0.000334     -0.000277      0.005108
      3.12223      3.42131      8.61123        -0.031003     -0.017168      0.029337
      3.14413      3.39579     15.49018        -0.005501      0.004557      0.029392
      1.63052      4.87493      5.04848        -0.008623     -0.007130      0.013504
      1.53177      4.73935     11.99353        -0.015941     -0.065040     -0.045824
      1.62692      4.87843     18.90902         0.000995      0.004578     -0.000469
      0.01444      0.01509      1.90599        -0.000456     -0.000274     -0.021760
      4.70801      8.14501      8.98487         0.019180      0.050586     -0.154161
      4.76818      8.27525     15.71876        -0.000644      0.002203      0.012037
      0.01549      0.00248      5.36861        -0.004986     -0.007659     -0.001426
      9.54258      0.01024     12.11624         0.061731      0.071041      0.030369
      0.00646      0.01008     19.16804        -0.000240      0.001044     -0.020587
      1.20491      2.08710      1.66878         0.000719     -0.001407      0.007308
      1.12046      2.00434      8.58477        -0.004947     -0.032295     -0.013360
      1.19700      2.06407     15.55712         0.007255     -0.015928      0.017943
      3.58363      6.21554      5.08996        -0.003005     -0.010002      0.004339
      3.50043      6.03179     12.05453         0.004427     -0.011230     -0.011521
      3.58404      6.20971     18.95337         0.001429      0.000448      0.002741
      7.17303      0.01689      1.65834        -0.000655     -0.000310      0.003644
      7.11076      0.02081      8.53935        -0.004487     -0.001163     -0.025770
      7.16193      0.00298     15.52476         0.008868      0.006176      0.003769
      2.39558      0.01912      5.08690        -0.002527     -0.001427      0.005424
      2.63927     -0.01321     12.04019         0.013511      0.010683     -0.002370
      2.39992      0.00717     18.95640        -0.000071     -0.001662      0.006411
     -3.56964      6.21522      1.64644        -0.000879     -0.000954      0.004152
     -3.47286      6.19837      8.49145        -0.043032     -0.007961     -0.014480
      5.96376      6.21187     15.50919        -0.008044      0.006301     -0.004121
     -1.18308      2.07063      5.10379        -0.006682     -0.005280      0.007057
      8.06039      2.28186     12.06259        -0.068588      0.019911     -0.001662
     -1.19147      2.08231     18.96553        -0.000110      0.000552      0.008653
      0.03453      5.50736      6.82388         0.001019     -0.012011      0.007564
      0.01843      5.47551     13.83319         0.003412     -0.014395     -0.012296
      0.01827      5.52125     20.68615         0.000119     -0.002549      0.007547
      4.74854      2.85453      6.79264        -0.015297      0.006533     -0.002263
      4.74309      2.77245     13.78256        -0.007380     -0.002333      0.016946
      4.77418      2.78243     20.66033        -0.000578      0.001181      0.007782
      4.80122      2.76042      3.38126         0.000472     -0.004442      0.005636
      4.76586      2.72683     10.25595        -0.011061     -0.006485     -0.005654
      4.78944      2.75271     17.24944         0.003409     -0.006302      0.006497
      0.00190      5.56213      3.35987        -0.002466     -0.000526      0.007791
     -0.00084      5.57838     10.28479        -0.002470      0.010959     -0.008919
     -0.01058      5.52745     17.23426        -0.001197      0.001261      0.006703
      3.68790      0.27168      1.65682         0.001140      0.001463      0.023360
      3.64857      0.25731      8.56854         0.026825      0.004521     -0.014697
      3.66695      0.24283     15.48367        -0.001681      0.046951     -0.002723
      1.12045      8.05302      5.13839        -0.002828      0.015294      0.002734
      1.16556      8.00364     12.06060         0.037839     -0.007697     -0.027905
      1.10931      8.03137     18.95318         0.007791     -0.003486      0.024808
      7.51566      3.06952      1.67192        -0.004752     -0.000560      0.024872
      7.51701      3.06607      8.60078        -0.014384      0.000922     -0.014824
      7.48827      3.05957     15.50832        -0.054776     -0.024008      0.008744
     -2.68832      5.22689      5.09298        -0.021256     -0.016326      0.002489
     -2.74966      5.27225     12.02916        -0.012228      0.030014     -0.022392
     -2.71699      5.22606     18.94385        -0.002082      0.010103      0.020853
      3.16854      4.98521      1.67092         0.001453     -0.001893      0.025046
      3.15746      4.98421      8.58399        -0.005155     -0.016800      0.009404
      3.15429      4.95753     15.50169         0.047427     -0.032039     -0.011416
      1.62668      3.31409      5.13642         0.011209     -0.015443      0.007592
      1.56347      3.17492     12.06169        -0.011378     -0.068541     -0.015550
      1.62500      3.31678     18.95134        -0.008441     -0.006193      0.026930
     -4.77185      8.24299      6.34607        -0.013024     -0.014325      0.026647
      0.16594      0.41106     12.99849         0.006826      0.107129     -0.119190
      0.00817      0.00805     20.14668        -0.000006     -0.002217      0.016726
      0.01165      0.00648      2.88386        -0.002619     -0.003566      0.018359
      0.25316      0.64994     11.40306         0.023234      0.161436     -0.057626
      4.77191      8.27088     16.69820        -0.002610     -0.003363      0.021396
      4.41622      7.46654      9.63203         0.071241      0.201351      0.040543
 -----------------------------------------------------------------------------------
    total drift:                               -0.003255     -0.003986      0.003772


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.42388503 eV

  energy  without entropy=     -941.42388503  energy(sigma->0) =     -941.42388503
 
 d Force =-0.5607219E-02[-0.654E-02,-0.467E-02]  d Energy =-0.5601120E-02-0.610E-05
 d Force =-0.6342097E-02[-0.129E-01, 0.239E-03]  d Ewald  =-0.6344970E-02 0.287E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.72951     -4.52061     -0.38833
     -4.52061    -51.60354     -0.81265
     -0.38833     -0.81265    -49.71466
  FORCES: max atom, RMS     0.217396    0.043390
  FORCE total and by dimension    0.500394    0.201351
  Stress total and by dimension   86.899554   51.603539
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3660
 eigenvalue spectrum of G is  0.3660  0.3660


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.27 KBytes
  max/ min on nodes  :       5756.38       4784.95

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.90: real time    9.95


----------------------------------------- Iteration   38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8821399E-02  (-0.2607571E+00)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8780656 magnetization 

 Broyden mixing:
  rms(total) = 0.34699E-01    rms(broyden)= 0.34468E-01
  rms(prec ) = 0.35414E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.03408170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78929475
  PAW double counting   =    101755.86720098  -101752.23836604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06480167
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43270659 eV

  energy without entropy =     -941.43270659  energy(sigma->0) =     -941.43270659


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5709682E-02  (-0.6583861E-02)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8784785 magnetization 

 Broyden mixing:
  rms(total) = 0.17208E-01    rms(broyden)= 0.17157E-01
  rms(prec ) = 0.17987E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9248
  0.9248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17299.99913772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.78617031
  PAW double counting   =    101757.61194046  -101753.98322037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.10221606
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43841627 eV

  energy without entropy =     -941.43841627  energy(sigma->0) =     -941.43841627


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5031
 total energy-change (2. order) : 0.5332416E-03  (-0.1808025E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8782125 magnetization 

 Broyden mixing:
  rms(total) = 0.10857E-01    rms(broyden)= 0.10851E-01
  rms(prec ) = 0.11369E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6193
  1.0167  2.2218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.06042150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79017300
  PAW double counting   =    101757.39595461  -101753.76624095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04539529
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43788303 eV

  energy without entropy =     -941.43788303  energy(sigma->0) =     -941.43788303


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4200
 total energy-change (2. order) : 0.8494392E-04  (-0.1753092E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8777012 magnetization 

 Broyden mixing:
  rms(total) = 0.39353E-02    rms(broyden)= 0.39305E-02
  rms(prec ) = 0.41832E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3469
  2.1660  0.9373  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.12195571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79414716
  PAW double counting   =    101756.67675204  -101753.04431336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99047532
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43779809 eV

  energy without entropy =     -941.43779809  energy(sigma->0) =     -941.43779809


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5763
 total energy-change (2. order) : 0.5530228E-04  (-0.9778814E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8777353 magnetization 

 Broyden mixing:
  rms(total) = 0.16379E-02    rms(broyden)= 0.16373E-02
  rms(prec ) = 0.17291E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  2.2925  1.1436  1.1436  0.9494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.10379901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79283534
  PAW double counting   =    101756.53436827  -101752.90134031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00785418
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43774279 eV

  energy without entropy =     -941.43774279  energy(sigma->0) =     -941.43774279


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.46

 eigenvalue-minimisations  :  5701
 total energy-change (2. order) :-0.3876630E-07  (-0.5928635E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8778244 magnetization 

 Broyden mixing:
  rms(total) = 0.73718E-03    rms(broyden)= 0.73589E-03
  rms(prec ) = 0.78245E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  2.4687  1.0488  1.0488  1.2983  1.2983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.09505761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79218193
  PAW double counting   =    101756.30327895  -101752.66931916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01687403
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43774283 eV

  energy without entropy =     -941.43774283  energy(sigma->0) =     -941.43774283


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.36

 eigenvalue-minimisations  :  5058
 total energy-change (2. order) :-0.6349146E-06  (-0.2045382E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8777535 magnetization 

 Broyden mixing:
  rms(total) = 0.62580E-03    rms(broyden)= 0.62555E-03
  rms(prec ) = 0.66758E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4491
  2.6386  2.0255  0.9956  0.9956  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.10128072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79267223
  PAW double counting   =    101756.28123205  -101752.64694253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01147159
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43774346 eV

  energy without entropy =     -941.43774346  energy(sigma->0) =     -941.43774346


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   38(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4336
 total energy-change (2. order) : 0.6114133E-06  (-0.7285723E-06)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8777535 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.82035338
  -Hartree energ DENC   =    -17300.09749159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79240229
  PAW double counting   =    101756.22624922  -101752.59145793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01549195
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.43774285 eV

  energy without entropy =     -941.43774285  energy(sigma->0) =     -941.43774285


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2445       2 -71.5841       3 -71.5916       4 -71.3365       5 -71.8118
       6 -71.2525       7 -71.2307       8 -71.5654       9 -71.6409      10 -71.3651
      11 -71.7237      12 -71.2543      13 -71.2470      14 -71.5006      15 -71.6262
      16 -71.3100      17 -71.8048      18 -71.2494      19 -71.2978      20 -71.8064
      21 -71.3348      22 -71.2197      23 -71.6308      24 -71.4629      25 -71.3288
      26 -71.7430      27 -71.3284      28 -71.2087      29 -71.6809      30 -71.4806
      31 -71.2871      32 -71.9476      33 -71.3507      34 -71.2182      35 -71.6593
      36 -71.4772      37 -71.4515      38 -71.8089      39 -71.7747      40 -71.5756
      41 -72.0516      42 -71.5276      43 -71.4568      44 -71.7262      45 -71.7920
      46 -71.5765      47 -72.0043      48 -71.5331      49 -71.4620      50 -71.8121
      51 -71.7535      52 -71.5442      53 -72.1168      54 -71.5267      55 -71.4386
      56 -71.8056      57 -71.7244      58 -71.5191      59 -72.1632      60 -71.5026
      61 -71.4268      62 -71.7966      63 -71.7386      64 -71.5341      65 -72.0740
      66 -71.5012      67 -71.4375      68 -71.7191      69 -71.7510      70 -71.5282
      71 -72.1171      72 -71.5051      73 -70.9075      74 -71.1552      75 -71.1804
      76 -71.0254      77 -74.5262      78 -70.9694      79 -44.3229      80 -44.9005
      81 -44.5109      82 -44.4259      83 -45.1828      84 -44.3923      85 -44.3178
      86 -44.6045      87 -44.5696      88 -44.4378      89 -45.0255      90 -44.3817
      91 -44.3103      92 -44.6883      93 -44.5823      94 -44.4335      95 -45.1068
      96 -44.3749      97 -44.8748      98 -45.0069      99 -44.6528     100 -44.6916
     101 -45.0198     102 -44.5740     103 -44.7005     104 -45.1206     105 -44.8101
     106 -44.5818     107 -45.0058     108 -44.7273     109 -86.2755     110 -86.6399
     111 -86.5678     112 -86.3609     113 -86.8926     114 -86.3396     115 -86.2677
     116 -86.6436     117 -86.5881     118 -86.3809     119 -86.8238     120 -86.3383
     121 -86.2756     122 -86.5938     123 -86.5917     124 -86.3654     125 -86.9098
     126 -86.3437     127 -35.7477     128 -38.1368     129 -35.6783     130 -35.6335
     131 -37.8845     132 -35.8787     133 -35.9374
 
 
 
 E-fermi :   2.2824     XC(G=0): -10.0048     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3048      2.00000
      2     -36.2540      2.00000
      3     -36.2280      2.00000
      4     -36.1719      2.00000
      5     -36.1375      2.00000
      6     -36.1349      2.00000
      7     -36.1239      2.00000
      8     -36.0064      2.00000
      9     -35.9800      2.00000
     10     -35.9218      2.00000
     11     -35.8464      2.00000
     12     -35.8244      2.00000
     13     -35.8137      2.00000
     14     -35.8051      2.00000
     15     -35.7644      2.00000
     16     -35.7344      2.00000
     17     -35.7073      2.00000
     18     -35.7012      2.00000
     19     -35.6966      2.00000
     20     -35.6927      2.00000
     21     -35.6443      2.00000
     22     -35.5607      2.00000
     23     -35.5556      2.00000
     24     -35.5497      2.00000
     25     -35.5166      2.00000
     26     -35.5065      2.00000
     27     -35.5000      2.00000
     28     -35.4463      2.00000
     29     -35.4416      2.00000
     30     -35.4351      2.00000
     31     -19.2384      2.00000
     32     -18.6391      2.00000
     33     -18.5574      2.00000
     34     -18.4972      2.00000
     35     -18.3589      2.00000
     36     -18.3382      2.00000
     37     -18.3147      2.00000
     38     -18.2733      2.00000
     39     -18.2333      2.00000
     40     -18.2128      2.00000
     41     -18.1035      2.00000
     42     -18.0753      2.00000
     43     -18.0471      2.00000
     44     -18.0356      2.00000
     45     -18.0150      2.00000
     46     -18.0122      2.00000
     47     -17.9681      2.00000
     48     -17.8893      2.00000
     49     -17.8840      2.00000
     50     -17.6746      2.00000
     51     -17.5900      2.00000
     52     -17.5261      2.00000
     53     -17.5013      2.00000
     54     -17.4850      2.00000
     55     -17.4361      2.00000
     56     -17.4139      2.00000
     57     -17.3799      2.00000
     58     -17.3682      2.00000
     59     -17.3587      2.00000
     60     -17.3398      2.00000
     61     -17.2981      2.00000
     62     -17.2929      2.00000
     63     -17.2869      2.00000
     64     -17.2733      2.00000
     65     -17.2551      2.00000
     66     -17.2267      2.00000
     67     -17.2002      2.00000
     68     -17.1926      2.00000
     69     -17.1839      2.00000
     70     -17.1611      2.00000
     71     -17.1516      2.00000
     72     -17.1382      2.00000
     73     -17.1243      2.00000
     74     -17.1183      2.00000
     75     -17.0842      2.00000
     76     -17.0725      2.00000
     77     -17.0684      2.00000
     78     -17.0644      2.00000
     79     -17.0530      2.00000
     80     -17.0472      2.00000
     81     -17.0340      2.00000
     82     -17.0326      2.00000
     83     -17.0225      2.00000
     84     -16.9990      2.00000
     85     -16.9851      2.00000
     86     -16.9719      2.00000
     87     -16.9697      2.00000
     88     -16.9493      2.00000
     89     -16.9476      2.00000
     90     -16.9426      2.00000
     91     -16.9391      2.00000
     92     -16.9197      2.00000
     93     -16.9093      2.00000
     94     -16.9002      2.00000
     95     -16.8788      2.00000
     96     -16.8717      2.00000
     97     -16.8671      2.00000
     98     -16.8569      2.00000
     99     -16.8544      2.00000
    100     -16.8470      2.00000
    101     -16.8309      2.00000
    102     -16.8243      2.00000
    103     -16.8191      2.00000
    104     -16.8039      2.00000
    105     -16.7933      2.00000
    106     -16.7818      2.00000
    107     -16.7687      2.00000
    108     -16.7665      2.00000
    109     -16.7611      2.00000
    110     -16.7529      2.00000
    111     -16.7367      2.00000
    112     -16.7240      2.00000
    113     -16.7022      2.00000
    114     -16.6976      2.00000
    115     -16.6944      2.00000
    116     -16.6850      2.00000
    117     -16.6799      2.00000
    118     -16.6763      2.00000
    119     -16.6633      2.00000
    120     -16.6616      2.00000
    121     -16.6410      2.00000
    122     -16.6313      2.00000
    123     -16.6033      2.00000
    124     -16.6008      2.00000
    125     -16.5864      2.00000
    126     -16.5791      2.00000
    127     -16.5672      2.00000
    128     -16.5647      2.00000
    129     -16.5508      2.00000
    130     -16.5471      2.00000
    131     -16.5427      2.00000
    132     -16.4813      2.00000
    133     -16.4739      2.00000
    134     -16.4535      2.00000
    135     -16.4334      2.00000
    136     -16.4307      2.00000
    137     -16.4070      2.00000
    138     -16.3544      2.00000
    139     -16.3486      2.00000
    140     -15.7451      2.00000
    141     -15.6793      2.00000
    142     -15.6672      2.00000
    143     -15.6413      2.00000
    144     -15.5561      2.00000
    145     -15.5018      2.00000
    146     -15.4673      2.00000
    147     -15.4425      2.00000
    148     -15.4195      2.00000
    149     -15.3945      2.00000
    150     -15.3839      2.00000
    151     -15.3646      2.00000
    152     -15.3599      2.00000
    153     -15.3565      2.00000
    154     -15.3426      2.00000
    155     -15.3120      2.00000
    156     -15.2959      2.00000
    157     -15.2791      2.00000
    158     -15.2469      2.00000
    159     -15.2354      2.00000
    160     -15.2049      2.00000
    161     -15.1979      2.00000
    162     -15.1891      2.00000
    163     -15.1815      2.00000
    164     -15.1772      2.00000
    165     -15.1690      2.00000
    166     -15.1574      2.00000
    167     -15.1466      2.00000
    168     -15.1339      2.00000
    169     -15.1271      2.00000
    170     -15.0980      2.00000
    171     -15.0936      2.00000
    172     -15.0697      2.00000
    173     -15.0625      2.00000
    174     -15.0600      2.00000
    175     -15.0197      2.00000
    176     -14.9892      2.00000
    177     -14.9709      2.00000
    178     -14.9698      2.00000
    179     -14.9562      2.00000
    180     -14.9519      2.00000
    181     -14.9398      2.00000
    182     -14.9344      2.00000
    183     -14.9340      2.00000
    184     -14.9312      2.00000
    185     -14.8957      2.00000
    186     -14.8584      2.00000
    187     -14.8545      2.00000
    188     -14.8414      2.00000
    189     -14.8370      2.00000
    190     -14.8293      2.00000
    191     -14.7656      2.00000
    192     -14.7625      2.00000
    193     -14.7488      2.00000
    194     -14.7331      2.00000
    195     -14.7318      2.00000
    196     -14.5858      2.00000
    197     -14.5381      2.00000
    198     -14.4566      2.00000
    199      -7.0453      2.00000
    200      -5.5053      2.00000
    201      -5.2557      2.00000
    202      -5.1979      2.00000
    203      -5.1653      2.00000
    204      -5.1122      2.00000
    205      -4.9913      2.00000
    206      -4.9611      2.00000
    207      -4.9427      2.00000
    208      -4.9262      2.00000
    209      -4.9153      2.00000
    210      -4.8168      2.00000
    211      -4.7390      2.00000
    212      -4.7322      2.00000
    213      -4.6797      2.00000
    214      -4.6701      2.00000
    215      -4.6477      2.00000
    216      -4.5947      2.00000
    217      -4.5905      2.00000
    218      -3.6408      2.00000
    219      -3.3392      2.00000
    220      -3.3135      2.00000
    221      -3.2366      2.00000
    222      -3.1541      2.00000
    223      -3.0919      2.00000
    224      -3.0818      2.00000
    225      -3.0684      2.00000
    226      -3.0599      2.00000
    227      -3.0337      2.00000
    228      -2.9969      2.00000
    229      -2.9473      2.00000
    230      -2.9327      2.00000
    231      -2.9093      2.00000
    232      -2.8819      2.00000
    233      -2.8501      2.00000
    234      -2.8470      2.00000
    235      -2.8358      2.00000
    236      -2.8287      2.00000
    237      -2.8187      2.00000
    238      -2.8041      2.00000
    239      -2.7905      2.00000
    240      -2.7812      2.00000
    241      -2.7602      2.00000
    242      -2.7516      2.00000
    243      -2.7291      2.00000
    244      -2.7183      2.00000
    245      -2.6772      2.00000
    246      -2.6635      2.00000
    247      -2.6561      2.00000
    248      -2.6338      2.00000
    249      -2.6280      2.00000
    250      -2.6119      2.00000
    251      -2.6046      2.00000
    252      -2.5736      2.00000
    253      -2.5616      2.00000
    254      -2.5343      2.00000
    255      -2.5313      2.00000
    256      -2.5218      2.00000
    257      -2.4742      2.00000
    258      -2.4636      2.00000
    259      -2.4514      2.00000
    260      -2.4425      2.00000
    261      -2.3701      2.00000
    262      -2.3572      2.00000
    263      -2.3527      2.00000
    264      -2.3488      2.00000
    265      -2.3350      2.00000
    266      -2.3071      2.00000
    267      -2.2956      2.00000
    268      -2.2853      2.00000
    269      -2.2603      2.00000
    270      -2.2055      2.00000
    271      -2.1993      2.00000
    272      -2.1929      2.00000
    273      -2.1697      2.00000
    274      -2.1663      2.00000
    275      -2.1264      2.00000
    276      -1.9771      2.00000
    277      -1.7560      2.00000
    278      -1.6592      2.00000
    279      -1.3398      2.00000
    280      -1.2628      2.00000
    281      -1.0961      2.00000
    282      -1.0750      2.00000
    283      -1.0361      2.00000
    284      -1.0081      2.00000
    285      -0.9229      2.00000
    286      -0.8991      2.00000
    287      -0.8779      2.00000
    288      -0.8542      2.00000
    289      -0.8403      2.00000
    290      -0.8163      2.00000
    291      -0.7572      2.00000
    292      -0.7475      2.00000
    293      -0.7292      2.00000
    294      -0.7024      2.00000
    295      -0.6782      2.00000
    296      -0.6651      2.00000
    297      -0.6393      2.00000
    298      -0.6226      2.00000
    299      -0.6019      2.00000
    300      -0.5889      2.00000
    301      -0.5865      2.00000
    302      -0.5717      2.00000
    303      -0.5340      2.00000
    304      -0.5255      2.00000
    305      -0.5187      2.00000
    306      -0.5057      2.00000
    307      -0.4476      2.00000
    308      -0.4371      2.00000
    309      -0.4174      2.00000
    310      -0.4104      2.00000
    311      -0.4036      2.00000
    312      -0.3992      2.00000
    313      -0.3976      2.00000
    314      -0.3779      2.00000
    315      -0.3631      2.00000
    316      -0.3460      2.00000
    317      -0.3068      2.00000
    318      -0.2932      2.00000
    319      -0.2822      2.00000
    320      -0.2746      2.00000
    321      -0.2502      2.00000
    322      -0.2399      2.00000
    323      -0.2361      2.00000
    324      -0.2322      2.00000
    325      -0.1798      2.00000
    326      -0.1759      2.00000
    327      -0.1424      2.00000
    328      -0.1248      2.00000
    329      -0.1106      2.00000
    330      -0.0988      2.00000
    331      -0.0942      2.00000
    332      -0.0839      2.00000
    333      -0.0655      2.00000
    334      -0.0606      2.00000
    335      -0.0359      2.00000
    336       0.0044      2.00000
    337       0.0046      2.00000
    338       0.0269      2.00000
    339       0.0847      2.00000
    340       0.1066      2.00000
    341       0.1211      2.00000
    342       0.1255      2.00000
    343       0.1415      2.00000
    344       0.1573      2.00000
    345       0.1894      2.00000
    346       0.2108      2.00000
    347       0.2214      2.00000
    348       0.2375      2.00000
    349       0.2600      2.00000
    350       0.2641      2.00000
    351       0.2835      2.00000
    352       0.2875      2.00000
    353       0.3010      2.00000
    354       0.3155      2.00000
    355       0.3691      2.00000
    356       0.3705      2.00000
    357       0.4007      2.00000
    358       0.4079      2.00000
    359       0.4247      2.00000
    360       0.4304      2.00000
    361       0.4436      2.00000
    362       0.4488      2.00000
    363       0.5219      2.00000
    364       0.5241      2.00000
    365       0.5659      2.00000
    366       0.6451      2.00000
    367       0.6483      2.00000
    368       0.7722      2.00000
    369       0.7859      2.00000
    370       0.8629      2.00000
    371       0.8961      2.00000
    372       0.9021      2.00000
    373       0.9489      2.00000
    374       0.9837      2.00000
    375       1.0041      2.00000
    376       1.0198      2.00000
    377       1.0432      2.00000
    378       1.0492      2.00000
    379       1.0755      2.00000
    380       1.0920      2.00000
    381       1.1127      2.00000
    382       1.1218      2.00000
    383       1.1324      2.00000
    384       1.1541      2.00000
    385       1.1678      2.00000
    386       1.1731      2.00000
    387       1.2026      2.00000
    388       1.2202      2.00000
    389       1.2407      2.00000
    390       1.2473      2.00000
    391       1.2545      2.00000
    392       1.2708      2.00000
    393       1.2853      2.00000
    394       1.2951      2.00000
    395       1.3289      2.00000
    396       1.3476      2.00000
    397       1.3650      2.00000
    398       1.3989      2.00000
    399       1.4285      2.00000
    400       1.4393      2.00000
    401       1.4431      2.00000
    402       1.4581      2.00000
    403       1.4682      2.00000
    404       1.4736      2.00000
    405       1.4776      2.00000
    406       1.4972      2.00000
    407       1.5060      2.00000
    408       1.5456      2.00000
    409       1.5592      2.00000
    410       1.5694      2.00000
    411       1.5731      2.00000
    412       1.5865      2.00000
    413       1.5977      2.00000
    414       1.6010      2.00000
    415       1.6477      2.00000
    416       1.6542      2.00000
    417       1.6627      2.00000
    418       1.6903      2.00000
    419       1.7107      2.00000
    420       1.7382      2.00000
    421       1.7509      2.00000
    422       1.7775      2.00000
    423       1.7946      2.00000
    424       1.8182      2.00000
    425       1.8255      2.00000
    426       1.8782      2.00000
    427       1.9085      2.00000
    428       1.9114      2.00000
    429       1.9205      2.00000
    430       1.9870      2.00000
    431       1.9897      2.00000
    432       2.0045      2.00000
    433       6.7863      0.00000
    434       7.5669      0.00000
    435       7.7221      0.00000
    436       8.0856      0.00000
    437       8.1448      0.00000
    438       8.1627      0.00000
    439       8.2072      0.00000
    440       8.4243      0.00000
    441       8.4342      0.00000
    442       8.4799      0.00000
    443       8.5364      0.00000
    444       8.5505      0.00000
    445       8.5543      0.00000
    446       8.5765      0.00000
    447       8.5824      0.00000
    448       8.6116      0.00000
    449       8.6396      0.00000
    450       8.6771      0.00000
    451       8.7060      0.00000
    452       8.7346      0.00000
    453       8.7556      0.00000
    454       8.7649      0.00000
    455       8.8356      0.00000
    456       8.8481      0.00000
    457       8.8723      0.00000
    458       8.9050      0.00000
    459       8.9170      0.00000
    460       8.9329      0.00000
    461       8.9375      0.00000
    462       8.9491      0.00000
    463       8.9606      0.00000
    464       8.9747      0.00000
    465       8.9936      0.00000
    466       9.0089      0.00000
    467       9.0258      0.00000
    468       9.0553      0.00000
    469       9.0854      0.00000
    470       9.1329      0.00000
    471       9.1501      0.00000
    472       9.1604      0.00000
    473       9.1798      0.00000
    474       9.2017      0.00000
    475       9.2160      0.00000
    476       9.2330      0.00000
    477       9.2564      0.00000
    478       9.2702      0.00000
    479       9.2808      0.00000
    480       9.2922      0.00000
    481       9.2991      0.00000
    482       9.3114      0.00000
    483       9.3190      0.00000
    484       9.3348      0.00000
    485       9.3610      0.00000
    486       9.3756      0.00000
    487       9.4031      0.00000
    488       9.4396      0.00000
    489       9.4428      0.00000
    490       9.4551      0.00000
    491       9.4585      0.00000
    492       9.4786      0.00000
    493       9.4868      0.00000
    494       9.4975      0.00000
    495       9.5094      0.00000
    496       9.5213      0.00000
    497       9.5269      0.00000
    498       9.5443      0.00000
    499       9.5833      0.00000
    500       9.5933      0.00000
    501       9.5986      0.00000
    502       9.6255      0.00000
    503       9.6321      0.00000
    504       9.6440      0.00000
    505       9.6559      0.00000
    506       9.6750      0.00000
    507       9.6776      0.00000
    508       9.7004      0.00000
    509       9.7050      0.00000
    510       9.7316      0.00000
    511       9.7454      0.00000
    512       9.7546      0.00000
    513       9.7656      0.00000
    514       9.7691      0.00000
    515       9.7936      0.00000
    516       9.8062      0.00000
    517       9.8157      0.00000
    518       9.8344      0.00000
    519       9.8460      0.00000
    520       9.8546      0.00000
    521       9.8825      0.00000
    522       9.8898      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3048      2.00000
      2     -36.2540      2.00000
      3     -36.2280      2.00000
      4     -36.1719      2.00000
      5     -36.1375      2.00000
      6     -36.1349      2.00000
      7     -36.1239      2.00000
      8     -36.0064      2.00000
      9     -35.9800      2.00000
     10     -35.9218      2.00000
     11     -35.8464      2.00000
     12     -35.8244      2.00000
     13     -35.8137      2.00000
     14     -35.8051      2.00000
     15     -35.7644      2.00000
     16     -35.7344      2.00000
     17     -35.7073      2.00000
     18     -35.7012      2.00000
     19     -35.6966      2.00000
     20     -35.6927      2.00000
     21     -35.6443      2.00000
     22     -35.5607      2.00000
     23     -35.5556      2.00000
     24     -35.5497      2.00000
     25     -35.5166      2.00000
     26     -35.5065      2.00000
     27     -35.5000      2.00000
     28     -35.4463      2.00000
     29     -35.4416      2.00000
     30     -35.4351      2.00000
     31     -19.2475      2.00000
     32     -18.6653      2.00000
     33     -18.5205      2.00000
     34     -18.4651      2.00000
     35     -18.3881      2.00000
     36     -18.3354      2.00000
     37     -18.3181      2.00000
     38     -18.2695      2.00000
     39     -18.2284      2.00000
     40     -18.1904      2.00000
     41     -18.1182      2.00000
     42     -18.0968      2.00000
     43     -18.0576      2.00000
     44     -18.0372      2.00000
     45     -18.0104      2.00000
     46     -17.9984      2.00000
     47     -17.9752      2.00000
     48     -17.9091      2.00000
     49     -17.8571      2.00000
     50     -17.6336      2.00000
     51     -17.6142      2.00000
     52     -17.5376      2.00000
     53     -17.4799      2.00000
     54     -17.4662      2.00000
     55     -17.4537      2.00000
     56     -17.4309      2.00000
     57     -17.3893      2.00000
     58     -17.3655      2.00000
     59     -17.3339      2.00000
     60     -17.3236      2.00000
     61     -17.3115      2.00000
     62     -17.2993      2.00000
     63     -17.2839      2.00000
     64     -17.2556      2.00000
     65     -17.2389      2.00000
     66     -17.2170      2.00000
     67     -17.2067      2.00000
     68     -17.1897      2.00000
     69     -17.1880      2.00000
     70     -17.1727      2.00000
     71     -17.1642      2.00000
     72     -17.1495      2.00000
     73     -17.1246      2.00000
     74     -17.1076      2.00000
     75     -17.0973      2.00000
     76     -17.0907      2.00000
     77     -17.0773      2.00000
     78     -17.0632      2.00000
     79     -17.0591      2.00000
     80     -17.0455      2.00000
     81     -17.0358      2.00000
     82     -17.0214      2.00000
     83     -17.0194      2.00000
     84     -17.0114      2.00000
     85     -16.9877      2.00000
     86     -16.9777      2.00000
     87     -16.9746      2.00000
     88     -16.9587      2.00000
     89     -16.9522      2.00000
     90     -16.9380      2.00000
     91     -16.9347      2.00000
     92     -16.9240      2.00000
     93     -16.9132      2.00000
     94     -16.8917      2.00000
     95     -16.8883      2.00000
     96     -16.8805      2.00000
     97     -16.8699      2.00000
     98     -16.8576      2.00000
     99     -16.8543      2.00000
    100     -16.8423      2.00000
    101     -16.8263      2.00000
    102     -16.8157      2.00000
    103     -16.8117      2.00000
    104     -16.7997      2.00000
    105     -16.7890      2.00000
    106     -16.7793      2.00000
    107     -16.7689      2.00000
    108     -16.7662      2.00000
    109     -16.7526      2.00000
    110     -16.7435      2.00000
    111     -16.7393      2.00000
    112     -16.7248      2.00000
    113     -16.7194      2.00000
    114     -16.7083      2.00000
    115     -16.7024      2.00000
    116     -16.6993      2.00000
    117     -16.6883      2.00000
    118     -16.6775      2.00000
    119     -16.6626      2.00000
    120     -16.6397      2.00000
    121     -16.6301      2.00000
    122     -16.6223      2.00000
    123     -16.6058      2.00000
    124     -16.5899      2.00000
    125     -16.5890      2.00000
    126     -16.5830      2.00000
    127     -16.5768      2.00000
    128     -16.5616      2.00000
    129     -16.5506      2.00000
    130     -16.5481      2.00000
    131     -16.5364      2.00000
    132     -16.4987      2.00000
    133     -16.4750      2.00000
    134     -16.4486      2.00000
    135     -16.4380      2.00000
    136     -16.4121      2.00000
    137     -16.3994      2.00000
    138     -16.3703      2.00000
    139     -16.3467      2.00000
    140     -15.7518      2.00000
    141     -15.6882      2.00000
    142     -15.6519      2.00000
    143     -15.6180      2.00000
    144     -15.5430      2.00000
    145     -15.4975      2.00000
    146     -15.4792      2.00000
    147     -15.4571      2.00000
    148     -15.4345      2.00000
    149     -15.4058      2.00000
    150     -15.3751      2.00000
    151     -15.3712      2.00000
    152     -15.3600      2.00000
    153     -15.3461      2.00000
    154     -15.3304      2.00000
    155     -15.3096      2.00000
    156     -15.2961      2.00000
    157     -15.2863      2.00000
    158     -15.2463      2.00000
    159     -15.2297      2.00000
    160     -15.2195      2.00000
    161     -15.2105      2.00000
    162     -15.1981      2.00000
    163     -15.1888      2.00000
    164     -15.1804      2.00000
    165     -15.1765      2.00000
    166     -15.1680      2.00000
    167     -15.1492      2.00000
    168     -15.1397      2.00000
    169     -15.1200      2.00000
    170     -15.0963      2.00000
    171     -15.0777      2.00000
    172     -15.0739      2.00000
    173     -15.0551      2.00000
    174     -15.0450      2.00000
    175     -15.0354      2.00000
    176     -15.0165      2.00000
    177     -15.0061      2.00000
    178     -14.9858      2.00000
    179     -14.9772      2.00000
    180     -14.9578      2.00000
    181     -14.9314      2.00000
    182     -14.9197      2.00000
    183     -14.9154      2.00000
    184     -14.8976      2.00000
    185     -14.8861      2.00000
    186     -14.8689      2.00000
    187     -14.8561      2.00000
    188     -14.8452      2.00000
    189     -14.8268      2.00000
    190     -14.7993      2.00000
    191     -14.7745      2.00000
    192     -14.7616      2.00000
    193     -14.7430      2.00000
    194     -14.7223      2.00000
    195     -14.7116      2.00000
    196     -14.5756      2.00000
    197     -14.5266      2.00000
    198     -14.4600      2.00000
    199      -7.0457      2.00000
    200      -5.4233      2.00000
    201      -5.3048      2.00000
    202      -5.2178      2.00000
    203      -5.0972      2.00000
    204      -5.0707      2.00000
    205      -5.0033      2.00000
    206      -4.9786      2.00000
    207      -4.9620      2.00000
    208      -4.9320      2.00000
    209      -4.8830      2.00000
    210      -4.8030      2.00000
    211      -4.7941      2.00000
    212      -4.7503      2.00000
    213      -4.7032      2.00000
    214      -4.6794      2.00000
    215      -4.6619      2.00000
    216      -4.6059      2.00000
    217      -4.5388      2.00000
    218      -3.7704      2.00000
    219      -3.4246      2.00000
    220      -3.3942      2.00000
    221      -3.2749      2.00000
    222      -3.1965      2.00000
    223      -3.1373      2.00000
    224      -3.1110      2.00000
    225      -3.0959      2.00000
    226      -3.0745      2.00000
    227      -3.0542      2.00000
    228      -3.0139      2.00000
    229      -2.9855      2.00000
    230      -2.9638      2.00000
    231      -2.9580      2.00000
    232      -2.9292      2.00000
    233      -2.9265      2.00000
    234      -2.9022      2.00000
    235      -2.8602      2.00000
    236      -2.8072      2.00000
    237      -2.7900      2.00000
    238      -2.7763      2.00000
    239      -2.7736      2.00000
    240      -2.7572      2.00000
    241      -2.7360      2.00000
    242      -2.7313      2.00000
    243      -2.7202      2.00000
    244      -2.7001      2.00000
    245      -2.6855      2.00000
    246      -2.6698      2.00000
    247      -2.6534      2.00000
    248      -2.6351      2.00000
    249      -2.6276      2.00000
    250      -2.5916      2.00000
    251      -2.5894      2.00000
    252      -2.5754      2.00000
    253      -2.5623      2.00000
    254      -2.5397      2.00000
    255      -2.5154      2.00000
    256      -2.4939      2.00000
    257      -2.4828      2.00000
    258      -2.4546      2.00000
    259      -2.4457      2.00000
    260      -2.4021      2.00000
    261      -2.3829      2.00000
    262      -2.3718      2.00000
    263      -2.3443      2.00000
    264      -2.3344      2.00000
    265      -2.2834      2.00000
    266      -2.2697      2.00000
    267      -2.2391      2.00000
    268      -2.2220      2.00000
    269      -2.1991      2.00000
    270      -2.1764      2.00000
    271      -2.1725      2.00000
    272      -2.1446      2.00000
    273      -2.1206      2.00000
    274      -2.0901      2.00000
    275      -2.0506      2.00000
    276      -1.9722      2.00000
    277      -1.7641      2.00000
    278      -1.6538      2.00000
    279      -1.2011      2.00000
    280      -1.1399      2.00000
    281      -1.0772      2.00000
    282      -1.0610      2.00000
    283      -0.9799      2.00000
    284      -0.9744      2.00000
    285      -0.9500      2.00000
    286      -0.8613      2.00000
    287      -0.8414      2.00000
    288      -0.8251      2.00000
    289      -0.7949      2.00000
    290      -0.7779      2.00000
    291      -0.7506      2.00000
    292      -0.7359      2.00000
    293      -0.7220      2.00000
    294      -0.7049      2.00000
    295      -0.6916      2.00000
    296      -0.6721      2.00000
    297      -0.6554      2.00000
    298      -0.6410      2.00000
    299      -0.6123      2.00000
    300      -0.6069      2.00000
    301      -0.5959      2.00000
    302      -0.5636      2.00000
    303      -0.5500      2.00000
    304      -0.5403      2.00000
    305      -0.5025      2.00000
    306      -0.4906      2.00000
    307      -0.4686      2.00000
    308      -0.4566      2.00000
    309      -0.4398      2.00000
    310      -0.4241      2.00000
    311      -0.3937      2.00000
    312      -0.3710      2.00000
    313      -0.3639      2.00000
    314      -0.3572      2.00000
    315      -0.3433      2.00000
    316      -0.3330      2.00000
    317      -0.3051      2.00000
    318      -0.2996      2.00000
    319      -0.2901      2.00000
    320      -0.2845      2.00000
    321      -0.2604      2.00000
    322      -0.2357      2.00000
    323      -0.2256      2.00000
    324      -0.2239      2.00000
    325      -0.2117      2.00000
    326      -0.1953      2.00000
    327      -0.1768      2.00000
    328      -0.1514      2.00000
    329      -0.1473      2.00000
    330      -0.1281      2.00000
    331      -0.1188      2.00000
    332      -0.1099      2.00000
    333      -0.0712      2.00000
    334      -0.0614      2.00000
    335      -0.0466      2.00000
    336      -0.0061      2.00000
    337       0.0122      2.00000
    338       0.0155      2.00000
    339       0.0419      2.00000
    340       0.0474      2.00000
    341       0.0646      2.00000
    342       0.0870      2.00000
    343       0.0973      2.00000
    344       0.1227      2.00000
    345       0.1574      2.00000
    346       0.1722      2.00000
    347       0.2006      2.00000
    348       0.2196      2.00000
    349       0.2325      2.00000
    350       0.2436      2.00000
    351       0.2558      2.00000
    352       0.2816      2.00000
    353       0.3030      2.00000
    354       0.3338      2.00000
    355       0.3456      2.00000
    356       0.3757      2.00000
    357       0.4125      2.00000
    358       0.4256      2.00000
    359       0.4588      2.00000
    360       0.4730      2.00000
    361       0.4880      2.00000
    362       0.5295      2.00000
    363       0.5509      2.00000
    364       0.5633      2.00000
    365       0.6466      2.00000
    366       0.6782      2.00000
    367       0.6970      2.00000
    368       0.7174      2.00000
    369       0.7308      2.00000
    370       0.7965      2.00000
    371       0.8596      2.00000
    372       0.8945      2.00000
    373       0.9437      2.00000
    374       0.9707      2.00000
    375       0.9941      2.00000
    376       1.0298      2.00000
    377       1.0668      2.00000
    378       1.0852      2.00000
    379       1.1019      2.00000
    380       1.1109      2.00000
    381       1.1283      2.00000
    382       1.1572      2.00000
    383       1.1637      2.00000
    384       1.1654      2.00000
    385       1.2116      2.00000
    386       1.2243      2.00000
    387       1.2340      2.00000
    388       1.2512      2.00000
    389       1.2533      2.00000
    390       1.2617      2.00000
    391       1.2876      2.00000
    392       1.2922      2.00000
    393       1.3070      2.00000
    394       1.3153      2.00000
    395       1.3352      2.00000
    396       1.3540      2.00000
    397       1.3666      2.00000
    398       1.3918      2.00000
    399       1.3982      2.00000
    400       1.4157      2.00000
    401       1.4312      2.00000
    402       1.4408      2.00000
    403       1.4594      2.00000
    404       1.4713      2.00000
    405       1.4749      2.00000
    406       1.4898      2.00000
    407       1.4984      2.00000
    408       1.5105      2.00000
    409       1.5147      2.00000
    410       1.5394      2.00000
    411       1.5534      2.00000
    412       1.5694      2.00000
    413       1.5925      2.00000
    414       1.6010      2.00000
    415       1.6167      2.00000
    416       1.6242      2.00000
    417       1.6435      2.00000
    418       1.6540      2.00000
    419       1.6895      2.00000
    420       1.7043      2.00000
    421       1.7162      2.00000
    422       1.7386      2.00000
    423       1.7643      2.00000
    424       1.7784      2.00000
    425       1.7928      2.00000
    426       1.8103      2.00000
    427       1.8342      2.00000
    428       1.8785      2.00000
    429       1.9305      2.00000
    430       1.9619      2.00000
    431       1.9926      2.00000
    432       2.0406      2.00000
    433       7.1883      0.00000
    434       7.9244      0.00000
    435       7.9813      0.00000
    436       8.0739      0.00000
    437       8.1055      0.00000
    438       8.1779      0.00000
    439       8.2465      0.00000
    440       8.2950      0.00000
    441       8.3790      0.00000
    442       8.4580      0.00000
    443       8.4776      0.00000
    444       8.5021      0.00000
    445       8.5418      0.00000
    446       8.5660      0.00000
    447       8.5931      0.00000
    448       8.6032      0.00000
    449       8.6482      0.00000
    450       8.6864      0.00000
    451       8.7074      0.00000
    452       8.7282      0.00000
    453       8.7569      0.00000
    454       8.7985      0.00000
    455       8.8184      0.00000
    456       8.8305      0.00000
    457       8.8604      0.00000
    458       8.8783      0.00000
    459       8.9020      0.00000
    460       8.9096      0.00000
    461       8.9406      0.00000
    462       8.9750      0.00000
    463       8.9996      0.00000
    464       9.0138      0.00000
    465       9.0225      0.00000
    466       9.0312      0.00000
    467       9.0851      0.00000
    468       9.0907      0.00000
    469       9.1143      0.00000
    470       9.1283      0.00000
    471       9.1482      0.00000
    472       9.1671      0.00000
    473       9.1817      0.00000
    474       9.1963      0.00000
    475       9.2009      0.00000
    476       9.2174      0.00000
    477       9.2271      0.00000
    478       9.2574      0.00000
    479       9.2641      0.00000
    480       9.2717      0.00000
    481       9.2908      0.00000
    482       9.3119      0.00000
    483       9.3189      0.00000
    484       9.3349      0.00000
    485       9.3616      0.00000
    486       9.3681      0.00000
    487       9.3843      0.00000
    488       9.3990      0.00000
    489       9.4015      0.00000
    490       9.4099      0.00000
    491       9.4181      0.00000
    492       9.4416      0.00000
    493       9.4587      0.00000
    494       9.4665      0.00000
    495       9.4873      0.00000
    496       9.5168      0.00000
    497       9.5229      0.00000
    498       9.5403      0.00000
    499       9.5466      0.00000
    500       9.5620      0.00000
    501       9.5723      0.00000
    502       9.5925      0.00000
    503       9.6047      0.00000
    504       9.6092      0.00000
    505       9.6148      0.00000
    506       9.6436      0.00000
    507       9.6496      0.00000
    508       9.6694      0.00000
    509       9.6791      0.00000
    510       9.6889      0.00000
    511       9.6990      0.00000
    512       9.7128      0.00000
    513       9.7263      0.00000
    514       9.7290      0.00000
    515       9.7659      0.00000
    516       9.7743      0.00000
    517       9.8003      0.00000
    518       9.8182      0.00000
    519       9.8255      0.00000
    520       9.8321      0.00000
    521       9.8477      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3048      2.00000
      2     -36.2540      2.00000
      3     -36.2280      2.00000
      4     -36.1719      2.00000
      5     -36.1375      2.00000
      6     -36.1349      2.00000
      7     -36.1239      2.00000
      8     -36.0064      2.00000
      9     -35.9800      2.00000
     10     -35.9218      2.00000
     11     -35.8464      2.00000
     12     -35.8244      2.00000
     13     -35.8137      2.00000
     14     -35.8051      2.00000
     15     -35.7644      2.00000
     16     -35.7344      2.00000
     17     -35.7073      2.00000
     18     -35.7012      2.00000
     19     -35.6966      2.00000
     20     -35.6927      2.00000
     21     -35.6443      2.00000
     22     -35.5607      2.00000
     23     -35.5556      2.00000
     24     -35.5497      2.00000
     25     -35.5166      2.00000
     26     -35.5065      2.00000
     27     -35.5000      2.00000
     28     -35.4463      2.00000
     29     -35.4416      2.00000
     30     -35.4351      2.00000
     31     -19.2466      2.00000
     32     -18.6589      2.00000
     33     -18.5502      2.00000
     34     -18.4448      2.00000
     35     -18.3749      2.00000
     36     -18.3424      2.00000
     37     -18.3363      2.00000
     38     -18.2533      2.00000
     39     -18.2310      2.00000
     40     -18.1913      2.00000
     41     -18.1258      2.00000
     42     -18.0970      2.00000
     43     -18.0492      2.00000
     44     -18.0304      2.00000
     45     -18.0117      2.00000
     46     -17.9944      2.00000
     47     -17.9789      2.00000
     48     -17.9206      2.00000
     49     -17.8522      2.00000
     50     -17.6241      2.00000
     51     -17.6089      2.00000
     52     -17.5432      2.00000
     53     -17.4738      2.00000
     54     -17.4663      2.00000
     55     -17.4436      2.00000
     56     -17.4311      2.00000
     57     -17.3908      2.00000
     58     -17.3791      2.00000
     59     -17.3404      2.00000
     60     -17.3230      2.00000
     61     -17.3132      2.00000
     62     -17.3051      2.00000
     63     -17.2712      2.00000
     64     -17.2562      2.00000
     65     -17.2437      2.00000
     66     -17.2222      2.00000
     67     -17.2032      2.00000
     68     -17.1991      2.00000
     69     -17.1895      2.00000
     70     -17.1826      2.00000
     71     -17.1677      2.00000
     72     -17.1343      2.00000
     73     -17.1179      2.00000
     74     -17.1005      2.00000
     75     -17.0922      2.00000
     76     -17.0876      2.00000
     77     -17.0772      2.00000
     78     -17.0674      2.00000
     79     -17.0605      2.00000
     80     -17.0492      2.00000
     81     -17.0395      2.00000
     82     -17.0221      2.00000
     83     -17.0116      2.00000
     84     -17.0075      2.00000
     85     -16.9898      2.00000
     86     -16.9811      2.00000
     87     -16.9781      2.00000
     88     -16.9689      2.00000
     89     -16.9560      2.00000
     90     -16.9530      2.00000
     91     -16.9370      2.00000
     92     -16.9274      2.00000
     93     -16.9011      2.00000
     94     -16.8855      2.00000
     95     -16.8811      2.00000
     96     -16.8776      2.00000
     97     -16.8668      2.00000
     98     -16.8578      2.00000
     99     -16.8467      2.00000
    100     -16.8379      2.00000
    101     -16.8282      2.00000
    102     -16.8164      2.00000
    103     -16.8043      2.00000
    104     -16.8006      2.00000
    105     -16.7914      2.00000
    106     -16.7834      2.00000
    107     -16.7784      2.00000
    108     -16.7632      2.00000
    109     -16.7567      2.00000
    110     -16.7535      2.00000
    111     -16.7440      2.00000
    112     -16.7345      2.00000
    113     -16.7146      2.00000
    114     -16.7060      2.00000
    115     -16.7037      2.00000
    116     -16.6990      2.00000
    117     -16.6870      2.00000
    118     -16.6692      2.00000
    119     -16.6605      2.00000
    120     -16.6374      2.00000
    121     -16.6288      2.00000
    122     -16.6227      2.00000
    123     -16.6057      2.00000
    124     -16.5925      2.00000
    125     -16.5859      2.00000
    126     -16.5811      2.00000
    127     -16.5753      2.00000
    128     -16.5604      2.00000
    129     -16.5523      2.00000
    130     -16.5472      2.00000
    131     -16.5345      2.00000
    132     -16.4980      2.00000
    133     -16.4759      2.00000
    134     -16.4518      2.00000
    135     -16.4388      2.00000
    136     -16.4084      2.00000
    137     -16.3995      2.00000
    138     -16.3746      2.00000
    139     -16.3439      2.00000
    140     -15.7344      2.00000
    141     -15.6918      2.00000
    142     -15.6346      2.00000
    143     -15.6285      2.00000
    144     -15.5444      2.00000
    145     -15.5036      2.00000
    146     -15.4958      2.00000
    147     -15.4535      2.00000
    148     -15.4239      2.00000
    149     -15.4044      2.00000
    150     -15.3844      2.00000
    151     -15.3747      2.00000
    152     -15.3625      2.00000
    153     -15.3483      2.00000
    154     -15.3293      2.00000
    155     -15.3188      2.00000
    156     -15.2906      2.00000
    157     -15.2816      2.00000
    158     -15.2481      2.00000
    159     -15.2376      2.00000
    160     -15.2201      2.00000
    161     -15.2015      2.00000
    162     -15.1950      2.00000
    163     -15.1845      2.00000
    164     -15.1822      2.00000
    165     -15.1765      2.00000
    166     -15.1642      2.00000
    167     -15.1553      2.00000
    168     -15.1396      2.00000
    169     -15.1147      2.00000
    170     -15.1019      2.00000
    171     -15.0877      2.00000
    172     -15.0719      2.00000
    173     -15.0557      2.00000
    174     -15.0466      2.00000
    175     -15.0316      2.00000
    176     -15.0085      2.00000
    177     -14.9985      2.00000
    178     -14.9891      2.00000
    179     -14.9743      2.00000
    180     -14.9553      2.00000
    181     -14.9351      2.00000
    182     -14.9225      2.00000
    183     -14.9111      2.00000
    184     -14.8996      2.00000
    185     -14.8921      2.00000
    186     -14.8670      2.00000
    187     -14.8565      2.00000
    188     -14.8422      2.00000
    189     -14.8327      2.00000
    190     -14.7939      2.00000
    191     -14.7717      2.00000
    192     -14.7644      2.00000
    193     -14.7446      2.00000
    194     -14.7222      2.00000
    195     -14.7119      2.00000
    196     -14.5763      2.00000
    197     -14.5263      2.00000
    198     -14.4599      2.00000
    199      -7.0455      2.00000
    200      -5.4000      2.00000
    201      -5.2936      2.00000
    202      -5.2621      2.00000
    203      -5.1049      2.00000
    204      -5.0639      2.00000
    205      -5.0074      2.00000
    206      -4.9652      2.00000
    207      -4.9530      2.00000
    208      -4.9382      2.00000
    209      -4.8857      2.00000
    210      -4.8026      2.00000
    211      -4.7931      2.00000
    212      -4.7482      2.00000
    213      -4.6994      2.00000
    214      -4.6775      2.00000
    215      -4.6651      2.00000
    216      -4.6087      2.00000
    217      -4.5393      2.00000
    218      -3.6958      2.00000
    219      -3.4952      2.00000
    220      -3.3810      2.00000
    221      -3.2682      2.00000
    222      -3.2400      2.00000
    223      -3.1388      2.00000
    224      -3.1244      2.00000
    225      -3.0943      2.00000
    226      -3.0654      2.00000
    227      -3.0455      2.00000
    228      -3.0125      2.00000
    229      -2.9903      2.00000
    230      -2.9715      2.00000
    231      -2.9680      2.00000
    232      -2.9605      2.00000
    233      -2.9113      2.00000
    234      -2.8933      2.00000
    235      -2.8772      2.00000
    236      -2.8016      2.00000
    237      -2.7979      2.00000
    238      -2.7856      2.00000
    239      -2.7506      2.00000
    240      -2.7432      2.00000
    241      -2.7269      2.00000
    242      -2.7196      2.00000
    243      -2.7136      2.00000
    244      -2.7015      2.00000
    245      -2.6932      2.00000
    246      -2.6813      2.00000
    247      -2.6609      2.00000
    248      -2.6462      2.00000
    249      -2.6205      2.00000
    250      -2.6053      2.00000
    251      -2.5934      2.00000
    252      -2.5594      2.00000
    253      -2.5498      2.00000
    254      -2.5453      2.00000
    255      -2.5161      2.00000
    256      -2.4974      2.00000
    257      -2.4777      2.00000
    258      -2.4527      2.00000
    259      -2.4428      2.00000
    260      -2.3968      2.00000
    261      -2.3900      2.00000
    262      -2.3766      2.00000
    263      -2.3384      2.00000
    264      -2.3336      2.00000
    265      -2.2957      2.00000
    266      -2.2722      2.00000
    267      -2.2275      2.00000
    268      -2.2166      2.00000
    269      -2.1912      2.00000
    270      -2.1803      2.00000
    271      -2.1595      2.00000
    272      -2.1366      2.00000
    273      -2.1204      2.00000
    274      -2.0915      2.00000
    275      -2.0512      2.00000
    276      -1.9723      2.00000
    277      -1.7470      2.00000
    278      -1.6533      2.00000
    279      -1.1969      2.00000
    280      -1.1504      2.00000
    281      -1.0840      2.00000
    282      -1.0642      2.00000
    283      -0.9929      2.00000
    284      -0.9530      2.00000
    285      -0.9337      2.00000
    286      -0.8932      2.00000
    287      -0.8513      2.00000
    288      -0.8217      2.00000
    289      -0.7954      2.00000
    290      -0.7778      2.00000
    291      -0.7452      2.00000
    292      -0.7286      2.00000
    293      -0.7197      2.00000
    294      -0.7101      2.00000
    295      -0.6829      2.00000
    296      -0.6630      2.00000
    297      -0.6483      2.00000
    298      -0.6398      2.00000
    299      -0.6278      2.00000
    300      -0.6148      2.00000
    301      -0.5862      2.00000
    302      -0.5617      2.00000
    303      -0.5406      2.00000
    304      -0.5354      2.00000
    305      -0.5321      2.00000
    306      -0.4872      2.00000
    307      -0.4753      2.00000
    308      -0.4600      2.00000
    309      -0.4456      2.00000
    310      -0.4278      2.00000
    311      -0.3931      2.00000
    312      -0.3901      2.00000
    313      -0.3707      2.00000
    314      -0.3569      2.00000
    315      -0.3392      2.00000
    316      -0.3201      2.00000
    317      -0.3105      2.00000
    318      -0.2964      2.00000
    319      -0.2879      2.00000
    320      -0.2678      2.00000
    321      -0.2626      2.00000
    322      -0.2342      2.00000
    323      -0.2322      2.00000
    324      -0.2244      2.00000
    325      -0.2076      2.00000
    326      -0.2013      2.00000
    327      -0.1716      2.00000
    328      -0.1544      2.00000
    329      -0.1417      2.00000
    330      -0.1311      2.00000
    331      -0.1138      2.00000
    332      -0.0982      2.00000
    333      -0.0698      2.00000
    334      -0.0590      2.00000
    335      -0.0287      2.00000
    336      -0.0097      2.00000
    337      -0.0028      2.00000
    338       0.0135      2.00000
    339       0.0358      2.00000
    340       0.0512      2.00000
    341       0.0644      2.00000
    342       0.0752      2.00000
    343       0.0904      2.00000
    344       0.1369      2.00000
    345       0.1641      2.00000
    346       0.1704      2.00000
    347       0.1927      2.00000
    348       0.2135      2.00000
    349       0.2284      2.00000
    350       0.2529      2.00000
    351       0.2544      2.00000
    352       0.2820      2.00000
    353       0.3058      2.00000
    354       0.3330      2.00000
    355       0.3406      2.00000
    356       0.3843      2.00000
    357       0.4062      2.00000
    358       0.4258      2.00000
    359       0.4510      2.00000
    360       0.4799      2.00000
    361       0.4869      2.00000
    362       0.5179      2.00000
    363       0.5518      2.00000
    364       0.5635      2.00000
    365       0.6429      2.00000
    366       0.6777      2.00000
    367       0.6946      2.00000
    368       0.7208      2.00000
    369       0.7314      2.00000
    370       0.7957      2.00000
    371       0.8774      2.00000
    372       0.9164      2.00000
    373       0.9466      2.00000
    374       0.9737      2.00000
    375       1.0118      2.00000
    376       1.0372      2.00000
    377       1.0625      2.00000
    378       1.0859      2.00000
    379       1.0911      2.00000
    380       1.1052      2.00000
    381       1.1121      2.00000
    382       1.1486      2.00000
    383       1.1663      2.00000
    384       1.1947      2.00000
    385       1.2024      2.00000
    386       1.2066      2.00000
    387       1.2364      2.00000
    388       1.2426      2.00000
    389       1.2526      2.00000
    390       1.2625      2.00000
    391       1.2766      2.00000
    392       1.2929      2.00000
    393       1.3134      2.00000
    394       1.3308      2.00000
    395       1.3470      2.00000
    396       1.3533      2.00000
    397       1.3691      2.00000
    398       1.3838      2.00000
    399       1.4036      2.00000
    400       1.4183      2.00000
    401       1.4367      2.00000
    402       1.4424      2.00000
    403       1.4456      2.00000
    404       1.4630      2.00000
    405       1.4737      2.00000
    406       1.4926      2.00000
    407       1.4952      2.00000
    408       1.5017      2.00000
    409       1.5146      2.00000
    410       1.5238      2.00000
    411       1.5546      2.00000
    412       1.5754      2.00000
    413       1.5914      2.00000
    414       1.6081      2.00000
    415       1.6160      2.00000
    416       1.6202      2.00000
    417       1.6383      2.00000
    418       1.6684      2.00000
    419       1.6867      2.00000
    420       1.7083      2.00000
    421       1.7208      2.00000
    422       1.7386      2.00000
    423       1.7556      2.00000
    424       1.7831      2.00000
    425       1.8013      2.00000
    426       1.8116      2.00000
    427       1.8323      2.00000
    428       1.8778      2.00000
    429       1.9293      2.00000
    430       1.9626      2.00000
    431       1.9932      2.00000
    432       2.0392      2.00000
    433       7.1954      0.00000
    434       7.8684      0.00000
    435       7.9920      0.00000
    436       8.0869      0.00000
    437       8.1108      0.00000
    438       8.1528      0.00000
    439       8.2805      0.00000
    440       8.2887      0.00000
    441       8.3851      0.00000
    442       8.4575      0.00000
    443       8.4678      0.00000
    444       8.4906      0.00000
    445       8.5228      0.00000
    446       8.5753      0.00000
    447       8.6171      0.00000
    448       8.6233      0.00000
    449       8.6590      0.00000
    450       8.6869      0.00000
    451       8.7322      0.00000
    452       8.7500      0.00000
    453       8.7625      0.00000
    454       8.7864      0.00000
    455       8.8167      0.00000
    456       8.8371      0.00000
    457       8.8703      0.00000
    458       8.8865      0.00000
    459       8.9120      0.00000
    460       8.9255      0.00000
    461       8.9369      0.00000
    462       8.9583      0.00000
    463       8.9855      0.00000
    464       9.0106      0.00000
    465       9.0243      0.00000
    466       9.0315      0.00000
    467       9.0590      0.00000
    468       9.0935      0.00000
    469       9.1057      0.00000
    470       9.1363      0.00000
    471       9.1427      0.00000
    472       9.1537      0.00000
    473       9.1659      0.00000
    474       9.1898      0.00000
    475       9.1919      0.00000
    476       9.2114      0.00000
    477       9.2237      0.00000
    478       9.2353      0.00000
    479       9.2642      0.00000
    480       9.2770      0.00000
    481       9.2966      0.00000
    482       9.3050      0.00000
    483       9.3235      0.00000
    484       9.3465      0.00000
    485       9.3520      0.00000
    486       9.3551      0.00000
    487       9.3702      0.00000
    488       9.3810      0.00000
    489       9.4056      0.00000
    490       9.4207      0.00000
    491       9.4308      0.00000
    492       9.4421      0.00000
    493       9.4596      0.00000
    494       9.4830      0.00000
    495       9.5038      0.00000
    496       9.5217      0.00000
    497       9.5267      0.00000
    498       9.5365      0.00000
    499       9.5434      0.00000
    500       9.5557      0.00000
    501       9.5747      0.00000
    502       9.5862      0.00000
    503       9.5991      0.00000
    504       9.6068      0.00000
    505       9.6210      0.00000
    506       9.6339      0.00000
    507       9.6490      0.00000
    508       9.6658      0.00000
    509       9.6715      0.00000
    510       9.6880      0.00000
    511       9.6915      0.00000
    512       9.7169      0.00000
    513       9.7338      0.00000
    514       9.7411      0.00000
    515       9.7431      0.00000
    516       9.7714      0.00000
    517       9.8156      0.00000
    518       9.8164      0.00000
    519       9.8322      0.00000
    520       9.8394      0.00000
    521       9.8619      0.00000
    522       9.8690      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3048      2.00000
      2     -36.2540      2.00000
      3     -36.2280      2.00000
      4     -36.1719      2.00000
      5     -36.1375      2.00000
      6     -36.1349      2.00000
      7     -36.1239      2.00000
      8     -36.0064      2.00000
      9     -35.9800      2.00000
     10     -35.9218      2.00000
     11     -35.8464      2.00000
     12     -35.8244      2.00000
     13     -35.8137      2.00000
     14     -35.8051      2.00000
     15     -35.7644      2.00000
     16     -35.7344      2.00000
     17     -35.7073      2.00000
     18     -35.7012      2.00000
     19     -35.6966      2.00000
     20     -35.6927      2.00000
     21     -35.6443      2.00000
     22     -35.5607      2.00000
     23     -35.5556      2.00000
     24     -35.5497      2.00000
     25     -35.5166      2.00000
     26     -35.5065      2.00000
     27     -35.5000      2.00000
     28     -35.4463      2.00000
     29     -35.4416      2.00000
     30     -35.4351      2.00000
     31     -19.2446      2.00000
     32     -18.6515      2.00000
     33     -18.5575      2.00000
     34     -18.4478      2.00000
     35     -18.3921      2.00000
     36     -18.3449      2.00000
     37     -18.3014      2.00000
     38     -18.2754      2.00000
     39     -18.2140      2.00000
     40     -18.2064      2.00000
     41     -18.1298      2.00000
     42     -18.0956      2.00000
     43     -18.0380      2.00000
     44     -18.0313      2.00000
     45     -18.0168      2.00000
     46     -18.0039      2.00000
     47     -17.9807      2.00000
     48     -17.9160      2.00000
     49     -17.8525      2.00000
     50     -17.6430      2.00000
     51     -17.5887      2.00000
     52     -17.5004      2.00000
     53     -17.4720      2.00000
     54     -17.4686      2.00000
     55     -17.4553      2.00000
     56     -17.4441      2.00000
     57     -17.3883      2.00000
     58     -17.3736      2.00000
     59     -17.3466      2.00000
     60     -17.3275      2.00000
     61     -17.3205      2.00000
     62     -17.2997      2.00000
     63     -17.2851      2.00000
     64     -17.2496      2.00000
     65     -17.2312      2.00000
     66     -17.2177      2.00000
     67     -17.2096      2.00000
     68     -17.1941      2.00000
     69     -17.1867      2.00000
     70     -17.1710      2.00000
     71     -17.1642      2.00000
     72     -17.1553      2.00000
     73     -17.1304      2.00000
     74     -17.1259      2.00000
     75     -17.1007      2.00000
     76     -17.0905      2.00000
     77     -17.0715      2.00000
     78     -17.0594      2.00000
     79     -17.0576      2.00000
     80     -17.0402      2.00000
     81     -17.0303      2.00000
     82     -17.0193      2.00000
     83     -17.0171      2.00000
     84     -16.9947      2.00000
     85     -16.9855      2.00000
     86     -16.9764      2.00000
     87     -16.9739      2.00000
     88     -16.9686      2.00000
     89     -16.9500      2.00000
     90     -16.9471      2.00000
     91     -16.9364      2.00000
     92     -16.9230      2.00000
     93     -16.9168      2.00000
     94     -16.9096      2.00000
     95     -16.8865      2.00000
     96     -16.8771      2.00000
     97     -16.8683      2.00000
     98     -16.8566      2.00000
     99     -16.8467      2.00000
    100     -16.8357      2.00000
    101     -16.8348      2.00000
    102     -16.8136      2.00000
    103     -16.8110      2.00000
    104     -16.7972      2.00000
    105     -16.7838      2.00000
    106     -16.7799      2.00000
    107     -16.7743      2.00000
    108     -16.7686      2.00000
    109     -16.7521      2.00000
    110     -16.7493      2.00000
    111     -16.7375      2.00000
    112     -16.7344      2.00000
    113     -16.7182      2.00000
    114     -16.7081      2.00000
    115     -16.7049      2.00000
    116     -16.6947      2.00000
    117     -16.6810      2.00000
    118     -16.6736      2.00000
    119     -16.6634      2.00000
    120     -16.6423      2.00000
    121     -16.6274      2.00000
    122     -16.6236      2.00000
    123     -16.6059      2.00000
    124     -16.5941      2.00000
    125     -16.5905      2.00000
    126     -16.5819      2.00000
    127     -16.5743      2.00000
    128     -16.5609      2.00000
    129     -16.5504      2.00000
    130     -16.5485      2.00000
    131     -16.5353      2.00000
    132     -16.4972      2.00000
    133     -16.4755      2.00000
    134     -16.4484      2.00000
    135     -16.4380      2.00000
    136     -16.4085      2.00000
    137     -16.4016      2.00000
    138     -16.3728      2.00000
    139     -16.3450      2.00000
    140     -15.7510      2.00000
    141     -15.6818      2.00000
    142     -15.6473      2.00000
    143     -15.6001      2.00000
    144     -15.5472      2.00000
    145     -15.4949      2.00000
    146     -15.4879      2.00000
    147     -15.4525      2.00000
    148     -15.4472      2.00000
    149     -15.4060      2.00000
    150     -15.3909      2.00000
    151     -15.3796      2.00000
    152     -15.3445      2.00000
    153     -15.3386      2.00000
    154     -15.3214      2.00000
    155     -15.3164      2.00000
    156     -15.3050      2.00000
    157     -15.2820      2.00000
    158     -15.2459      2.00000
    159     -15.2330      2.00000
    160     -15.2167      2.00000
    161     -15.2133      2.00000
    162     -15.1997      2.00000
    163     -15.1911      2.00000
    164     -15.1763      2.00000
    165     -15.1741      2.00000
    166     -15.1685      2.00000
    167     -15.1575      2.00000
    168     -15.1354      2.00000
    169     -15.1089      2.00000
    170     -15.0971      2.00000
    171     -15.0876      2.00000
    172     -15.0768      2.00000
    173     -15.0518      2.00000
    174     -15.0474      2.00000
    175     -15.0385      2.00000
    176     -15.0100      2.00000
    177     -15.0000      2.00000
    178     -14.9870      2.00000
    179     -14.9783      2.00000
    180     -14.9543      2.00000
    181     -14.9357      2.00000
    182     -14.9205      2.00000
    183     -14.9113      2.00000
    184     -14.8953      2.00000
    185     -14.8888      2.00000
    186     -14.8695      2.00000
    187     -14.8568      2.00000
    188     -14.8430      2.00000
    189     -14.8288      2.00000
    190     -14.7981      2.00000
    191     -14.7731      2.00000
    192     -14.7625      2.00000
    193     -14.7478      2.00000
    194     -14.7231      2.00000
    195     -14.7154      2.00000
    196     -14.5762      2.00000
    197     -14.5261      2.00000
    198     -14.4603      2.00000
    199      -7.0454      2.00000
    200      -5.4097      2.00000
    201      -5.3191      2.00000
    202      -5.2151      2.00000
    203      -5.1022      2.00000
    204      -5.0683      2.00000
    205      -4.9950      2.00000
    206      -4.9735      2.00000
    207      -4.9644      2.00000
    208      -4.9348      2.00000
    209      -4.8838      2.00000
    210      -4.8015      2.00000
    211      -4.7903      2.00000
    212      -4.7537      2.00000
    213      -4.7059      2.00000
    214      -4.6789      2.00000
    215      -4.6609      2.00000
    216      -4.6045      2.00000
    217      -4.5393      2.00000
    218      -3.6751      2.00000
    219      -3.4953      2.00000
    220      -3.3767      2.00000
    221      -3.2520      2.00000
    222      -3.2334      2.00000
    223      -3.1331      2.00000
    224      -3.1163      2.00000
    225      -3.0852      2.00000
    226      -3.0688      2.00000
    227      -3.0430      2.00000
    228      -3.0119      2.00000
    229      -2.9890      2.00000
    230      -2.9692      2.00000
    231      -2.9630      2.00000
    232      -2.9445      2.00000
    233      -2.9260      2.00000
    234      -2.8952      2.00000
    235      -2.8702      2.00000
    236      -2.8451      2.00000
    237      -2.8017      2.00000
    238      -2.7861      2.00000
    239      -2.7645      2.00000
    240      -2.7425      2.00000
    241      -2.7370      2.00000
    242      -2.7352      2.00000
    243      -2.7207      2.00000
    244      -2.7097      2.00000
    245      -2.6860      2.00000
    246      -2.6672      2.00000
    247      -2.6567      2.00000
    248      -2.6296      2.00000
    249      -2.6268      2.00000
    250      -2.6005      2.00000
    251      -2.5921      2.00000
    252      -2.5617      2.00000
    253      -2.5563      2.00000
    254      -2.5513      2.00000
    255      -2.5150      2.00000
    256      -2.4982      2.00000
    257      -2.4762      2.00000
    258      -2.4432      2.00000
    259      -2.4212      2.00000
    260      -2.4082      2.00000
    261      -2.3943      2.00000
    262      -2.3826      2.00000
    263      -2.3460      2.00000
    264      -2.3336      2.00000
    265      -2.2933      2.00000
    266      -2.2733      2.00000
    267      -2.2587      2.00000
    268      -2.2262      2.00000
    269      -2.2072      2.00000
    270      -2.1795      2.00000
    271      -2.1720      2.00000
    272      -2.1456      2.00000
    273      -2.1202      2.00000
    274      -2.0871      2.00000
    275      -2.0377      2.00000
    276      -1.9749      2.00000
    277      -1.7749      2.00000
    278      -1.6549      2.00000
    279      -1.2134      2.00000
    280      -1.1308      2.00000
    281      -1.0509      2.00000
    282      -1.0481      2.00000
    283      -0.9987      2.00000
    284      -0.9633      2.00000
    285      -0.9496      2.00000
    286      -0.8691      2.00000
    287      -0.8516      2.00000
    288      -0.8072      2.00000
    289      -0.7968      2.00000
    290      -0.7788      2.00000
    291      -0.7609      2.00000
    292      -0.7361      2.00000
    293      -0.7156      2.00000
    294      -0.7018      2.00000
    295      -0.6965      2.00000
    296      -0.6768      2.00000
    297      -0.6639      2.00000
    298      -0.6308      2.00000
    299      -0.6232      2.00000
    300      -0.6175      2.00000
    301      -0.6071      2.00000
    302      -0.5592      2.00000
    303      -0.5466      2.00000
    304      -0.5359      2.00000
    305      -0.5220      2.00000
    306      -0.4915      2.00000
    307      -0.4603      2.00000
    308      -0.4481      2.00000
    309      -0.4370      2.00000
    310      -0.4245      2.00000
    311      -0.3853      2.00000
    312      -0.3757      2.00000
    313      -0.3654      2.00000
    314      -0.3474      2.00000
    315      -0.3405      2.00000
    316      -0.3138      2.00000
    317      -0.3063      2.00000
    318      -0.2996      2.00000
    319      -0.2864      2.00000
    320      -0.2775      2.00000
    321      -0.2668      2.00000
    322      -0.2344      2.00000
    323      -0.2260      2.00000
    324      -0.2141      2.00000
    325      -0.2060      2.00000
    326      -0.1946      2.00000
    327      -0.1787      2.00000
    328      -0.1590      2.00000
    329      -0.1385      2.00000
    330      -0.1289      2.00000
    331      -0.1159      2.00000
    332      -0.1124      2.00000
    333      -0.0873      2.00000
    334      -0.0621      2.00000
    335      -0.0407      2.00000
    336      -0.0052      2.00000
    337       0.0036      2.00000
    338       0.0173      2.00000
    339       0.0490      2.00000
    340       0.0556      2.00000
    341       0.0683      2.00000
    342       0.0876      2.00000
    343       0.0996      2.00000
    344       0.1301      2.00000
    345       0.1532      2.00000
    346       0.1786      2.00000
    347       0.2067      2.00000
    348       0.2153      2.00000
    349       0.2197      2.00000
    350       0.2459      2.00000
    351       0.2566      2.00000
    352       0.2825      2.00000
    353       0.3032      2.00000
    354       0.3366      2.00000
    355       0.3465      2.00000
    356       0.3823      2.00000
    357       0.4106      2.00000
    358       0.4177      2.00000
    359       0.4481      2.00000
    360       0.4768      2.00000
    361       0.4949      2.00000
    362       0.5258      2.00000
    363       0.5482      2.00000
    364       0.5596      2.00000
    365       0.6448      2.00000
    366       0.6747      2.00000
    367       0.6963      2.00000
    368       0.7105      2.00000
    369       0.7209      2.00000
    370       0.8621      2.00000
    371       0.8789      2.00000
    372       0.9114      2.00000
    373       0.9470      2.00000
    374       0.9882      2.00000
    375       1.0107      2.00000
    376       1.0178      2.00000
    377       1.0590      2.00000
    378       1.0667      2.00000
    379       1.0766      2.00000
    380       1.1133      2.00000
    381       1.1204      2.00000
    382       1.1291      2.00000
    383       1.1704      2.00000
    384       1.1821      2.00000
    385       1.2107      2.00000
    386       1.2190      2.00000
    387       1.2303      2.00000
    388       1.2415      2.00000
    389       1.2481      2.00000
    390       1.2642      2.00000
    391       1.2792      2.00000
    392       1.2882      2.00000
    393       1.3077      2.00000
    394       1.3327      2.00000
    395       1.3490      2.00000
    396       1.3611      2.00000
    397       1.3711      2.00000
    398       1.3924      2.00000
    399       1.4060      2.00000
    400       1.4077      2.00000
    401       1.4173      2.00000
    402       1.4332      2.00000
    403       1.4363      2.00000
    404       1.4578      2.00000
    405       1.4747      2.00000
    406       1.4819      2.00000
    407       1.4987      2.00000
    408       1.5098      2.00000
    409       1.5240      2.00000
    410       1.5462      2.00000
    411       1.5547      2.00000
    412       1.5696      2.00000
    413       1.5987      2.00000
    414       1.6040      2.00000
    415       1.6144      2.00000
    416       1.6179      2.00000
    417       1.6535      2.00000
    418       1.6544      2.00000
    419       1.6895      2.00000
    420       1.7063      2.00000
    421       1.7155      2.00000
    422       1.7349      2.00000
    423       1.7619      2.00000
    424       1.7789      2.00000
    425       1.7998      2.00000
    426       1.8112      2.00000
    427       1.8345      2.00000
    428       1.8775      2.00000
    429       1.9308      2.00000
    430       1.9650      2.00000
    431       1.9917      2.00000
    432       2.0386      2.00000
    433       7.1398      0.00000
    434       7.9334      0.00000
    435       7.9652      0.00000
    436       8.0671      0.00000
    437       8.1018      0.00000
    438       8.1474      0.00000
    439       8.2883      0.00000
    440       8.3153      0.00000
    441       8.3926      0.00000
    442       8.4700      0.00000
    443       8.4923      0.00000
    444       8.5113      0.00000
    445       8.5498      0.00000
    446       8.5757      0.00000
    447       8.5924      0.00000
    448       8.6155      0.00000
    449       8.6484      0.00000
    450       8.6710      0.00000
    451       8.6798      0.00000
    452       8.7287      0.00000
    453       8.7458      0.00000
    454       8.7989      0.00000
    455       8.8233      0.00000
    456       8.8340      0.00000
    457       8.8610      0.00000
    458       8.8775      0.00000
    459       8.9017      0.00000
    460       8.9359      0.00000
    461       8.9594      0.00000
    462       8.9776      0.00000
    463       9.0046      0.00000
    464       9.0060      0.00000
    465       9.0188      0.00000
    466       9.0452      0.00000
    467       9.0591      0.00000
    468       9.0965      0.00000
    469       9.1028      0.00000
    470       9.1167      0.00000
    471       9.1411      0.00000
    472       9.1605      0.00000
    473       9.1795      0.00000
    474       9.1974      0.00000
    475       9.2124      0.00000
    476       9.2246      0.00000
    477       9.2252      0.00000
    478       9.2410      0.00000
    479       9.2500      0.00000
    480       9.2685      0.00000
    481       9.2812      0.00000
    482       9.2944      0.00000
    483       9.3269      0.00000
    484       9.3346      0.00000
    485       9.3509      0.00000
    486       9.3616      0.00000
    487       9.3656      0.00000
    488       9.3866      0.00000
    489       9.3984      0.00000
    490       9.4206      0.00000
    491       9.4220      0.00000
    492       9.4325      0.00000
    493       9.4695      0.00000
    494       9.4745      0.00000
    495       9.4973      0.00000
    496       9.5128      0.00000
    497       9.5292      0.00000
    498       9.5454      0.00000
    499       9.5589      0.00000
    500       9.5616      0.00000
    501       9.5782      0.00000
    502       9.5807      0.00000
    503       9.6006      0.00000
    504       9.6140      0.00000
    505       9.6224      0.00000
    506       9.6364      0.00000
    507       9.6565      0.00000
    508       9.6681      0.00000
    509       9.6892      0.00000
    510       9.7021      0.00000
    511       9.7071      0.00000
    512       9.7173      0.00000
    513       9.7250      0.00000
    514       9.7547      0.00000
    515       9.7656      0.00000
    516       9.7826      0.00000
    517       9.7984      0.00000
    518       9.8192      0.00000
    519       9.8333      0.00000
    520       9.8427      0.00000
    521       9.8577      0.00000
    522       9.8712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.021   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.021  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.590  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.286  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16928.50760-16786.59392-15842.18726    41.84382   -13.66563   -49.68141
  Hartree  5570.56445  5633.05779  6096.47635    18.56218     2.98997   -21.99211
  E(xc)   -4053.73061 -4053.14591 -4048.85311     0.18225    -0.22344    -0.11192
  Local   -1919.57464 -2102.59259 -3456.66580   -51.06231    -0.58608    65.09720
  n-local -2183.59966 -2182.81972 -2199.75823     1.36674     0.94579    -0.44731
  augment  1164.25706  1162.82410  1165.50657    -0.79555     0.59014     0.50215
  Kinetic 15137.89479 15113.74482 15071.99586   -14.63908     9.14617     6.25495
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79273   -51.62195   -49.58214    -4.54196    -0.80308    -0.37844
  in kB     -47.71310   -50.47971   -48.48504    -4.44146    -0.78531    -0.37006
  external pressure =      -48.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.377E+01 0.977E+02   -.113E+03 0.579E+01 -.124E+03   0.178E+02 -.956E+01 0.266E+02   -.726E-05 0.290E-04 0.284E-03
   0.100E+03 -.104E+01 0.106E+03   -.120E+03 0.846E+01 -.132E+03   0.205E+02 -.743E+01 0.264E+02   -.367E-04 0.221E-05 0.283E-03
   0.105E+03 0.376E+01 0.893E+02   -.123E+03 0.626E+01 -.115E+03   0.177E+02 -.100E+02 0.256E+02   -.189E-03 0.796E-06 -.585E-03
   -.892E+02 0.250E+01 -.961E+02   0.105E+03 -.139E+02 0.122E+03   -.163E+02 0.114E+02 -.264E+02   -.167E-03 0.284E-04 -.184E-03
   -.108E+03 -.157E+01 -.104E+03   0.127E+03 -.762E+01 0.131E+03   -.189E+02 0.919E+01 -.275E+02   -.166E-03 -.868E-04 -.283E-03
   -.888E+02 -.188E+01 -.103E+03   0.105E+03 -.866E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   0.276E-05 -.823E-07 0.392E-03
   -.501E+02 0.790E+02 0.975E+02   0.509E+02 -.989E+02 -.124E+03   -.870E+00 0.199E+02 0.266E+02   -.131E-04 -.767E-06 0.298E-03
   -.584E+02 0.808E+02 0.105E+03   0.626E+02 -.102E+03 -.132E+03   -.423E+01 0.208E+02 0.268E+02   -.979E-04 0.263E-04 0.238E-03
   -.579E+02 0.896E+02 0.854E+02   0.583E+02 -.110E+03 -.110E+03   -.445E+00 0.204E+02 0.250E+02   0.341E-03 -.166E-03 -.537E-03
   0.427E+02 -.730E+02 -.918E+02   -.412E+02 0.926E+02 0.118E+03   -.156E+01 -.195E+02 -.263E+02   0.177E-03 -.158E-03 -.173E-03
   0.660E+02 -.852E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.268E-04 0.100E-04 -.235E-03
   0.452E+02 -.754E+02 -.103E+03   -.445E+02 0.951E+02 0.131E+03   -.652E+00 -.197E+02 -.274E+02   -.140E-04 -.126E-04 0.433E-03
   -.420E+02 -.821E+02 0.983E+02   0.588E+02 0.922E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.339E-04 0.272E-06 0.295E-03
   -.404E+02 -.841E+02 0.102E+03   0.577E+02 0.940E+02 -.129E+03   -.173E+02 -.991E+01 0.274E+02   0.104E-03 0.464E-03 0.201E-03
   -.453E+02 -.898E+02 0.985E+02   0.625E+02 0.994E+02 -.124E+03   -.172E+02 -.963E+01 0.259E+02   0.326E-04 0.384E-03 -.565E-03
   0.388E+02 0.720E+02 -.106E+03   -.557E+02 -.796E+02 0.134E+03   0.169E+02 0.755E+01 -.276E+02   0.104E-03 0.285E-03 -.234E-03
   0.505E+02 0.790E+02 -.974E+02   -.680E+02 -.881E+02 0.125E+03   0.175E+02 0.910E+01 -.276E+02   0.128E-03 0.341E-03 -.621E-03
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.133E+03   0.173E+02 0.899E+01 -.278E+02   -.384E-06 -.748E-04 0.335E-03
   -.914E+02 -.526E+01 0.997E+02   0.109E+03 -.380E+01 -.127E+03   -.174E+02 0.905E+01 0.272E+02   0.131E-03 0.859E-04 -.300E-03
   -.961E+02 -.339E+01 0.103E+03   0.112E+03 -.667E+01 -.132E+03   -.161E+02 0.101E+02 0.287E+02   -.250E-03 -.214E-03 0.285E-03
   -.927E+02 -.186E+01 0.993E+02   0.110E+03 -.777E+01 -.126E+03   -.171E+02 0.963E+01 0.263E+02   0.303E-04 0.254E-04 0.544E-04
   0.850E+02 -.360E+00 -.104E+03   -.101E+03 0.110E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.332E-04 0.646E-04 -.204E-03
   0.870E+02 -.677E+01 -.870E+02   -.102E+03 0.181E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.294E-03 0.434E-04 0.550E-03
   0.849E+02 0.448E+01 -.106E+03   -.101E+03 0.570E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.639E-04 0.162E-03 -.221E-03
   0.526E+02 -.789E+02 0.993E+02   -.530E+02 0.990E+02 -.127E+03   0.412E+00 -.201E+02 0.272E+02   -.119E-03 0.301E-04 -.359E-03
   0.586E+02 -.763E+02 0.103E+03   -.580E+02 0.956E+02 -.132E+03   -.689E+00 -.193E+02 0.283E+02   0.175E-03 -.585E-05 0.318E-03
   0.503E+02 -.792E+02 0.996E+02   -.504E+02 0.988E+02 -.126E+03   0.333E-01 -.196E+02 0.266E+02   -.819E-04 -.429E-04 0.551E-04
   -.439E+02 0.749E+02 -.104E+03   0.425E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.273E+02   -.150E-04 -.400E-04 -.205E-03
   -.434E+02 0.805E+02 -.821E+02   0.401E+02 -.996E+02 0.108E+03   0.324E+01 0.191E+02 -.260E+02   0.320E-03 -.377E-04 0.492E-03
   -.472E+02 0.754E+02 -.104E+03   0.463E+02 -.952E+02 0.133E+03   0.865E+00 0.198E+02 -.282E+02   0.310E-04 -.517E-04 -.251E-03
   0.412E+02 0.842E+02 0.998E+02   -.579E+02 -.961E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.816E-04 -.647E-05 -.376E-03
   0.488E+02 0.755E+02 0.103E+03   -.655E+02 -.868E+02 -.129E+03   0.167E+02 0.111E+02 0.259E+02   0.215E-03 0.165E-02 0.221E-03
   0.453E+02 0.816E+02 0.958E+02   -.625E+02 -.917E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.109E-03 0.353E-04 -.415E-05
   -.440E+02 -.755E+02 -.103E+03   0.616E+02 0.845E+02 0.130E+03   -.176E+02 -.904E+01 -.270E+02   0.746E-04 -.294E-04 -.192E-03
   -.502E+02 -.674E+02 -.951E+02   0.678E+02 0.760E+02 0.120E+03   -.175E+02 -.858E+01 -.254E+02   -.133E-04 0.543E-03 0.689E-03
   -.420E+02 -.805E+02 -.103E+03   0.597E+02 0.904E+02 0.131E+03   -.177E+02 -.986E+01 -.280E+02   0.286E-04 -.207E-03 -.993E-04
   -.654E+02 -.238E+02 -.424E+01   0.911E+02 0.429E+02 0.457E+01   -.257E+02 -.191E+02 -.328E+00   -.551E-04 -.770E-04 0.134E-04
   -.740E+02 -.243E+02 -.480E+00   0.999E+02 0.438E+02 0.154E+01   -.259E+02 -.196E+02 -.104E+01   0.232E-04 -.548E-04 0.393E-03
   -.649E+02 -.242E+02 -.332E+01   0.908E+02 0.431E+02 0.383E+01   -.260E+02 -.188E+02 -.514E+00   -.114E-03 -.302E-03 -.542E-03
   0.632E+02 0.251E+02 0.191E+01   -.892E+02 -.440E+02 -.219E+01   0.259E+02 0.189E+02 0.275E+00   -.794E-04 -.162E-03 -.366E-03
   0.738E+02 0.236E+02 0.638E+01   -.981E+02 -.446E+02 -.706E+01   0.243E+02 0.209E+02 0.682E+00   -.300E-03 0.275E-04 0.111E-03
   0.637E+02 0.235E+02 -.100E+01   -.894E+02 -.427E+02 0.106E+01   0.257E+02 0.192E+02 -.571E-01   -.628E-04 -.551E-04 0.284E-03
   0.522E+02 -.412E+02 -.417E+01   -.817E+02 0.540E+02 0.428E+01   0.294E+02 -.128E+02 -.111E+00   0.116E-03 -.768E-05 0.399E-04
   0.542E+02 -.324E+02 0.270E+00   -.837E+02 0.457E+02 -.422E+00   0.295E+02 -.132E+02 0.161E+00   0.138E-03 -.508E-04 0.420E-03
   0.511E+02 -.466E+02 -.915E+00   -.803E+02 0.596E+02 0.149E+01   0.292E+02 -.130E+02 -.583E+00   0.348E-03 -.468E-04 -.485E-03
   -.521E+02 0.477E+02 0.878E+00   0.812E+02 -.604E+02 -.136E+01   -.291E+02 0.127E+02 0.476E+00   0.176E-03 0.877E-04 -.371E-03
   -.574E+02 0.212E+02 0.813E+01   0.882E+02 -.314E+02 -.874E+01   -.308E+02 0.102E+02 0.622E+00   0.176E-03 0.721E-03 -.729E-04
   -.527E+02 0.430E+02 -.108E+01   0.822E+02 -.558E+02 0.986E+00   -.295E+02 0.127E+02 0.950E-01   0.655E-04 0.259E-04 0.239E-03
   0.111E+02 0.662E+02 0.310E+00   -.733E+01 -.980E+02 -.546E+00   -.373E+01 0.318E+02 0.236E+00   -.308E-04 0.744E-04 0.399E-04
   -.499E+00 0.668E+02 0.983E+01   0.536E+01 -.986E+02 -.101E+02   -.482E+01 0.318E+02 0.240E+00   -.449E-03 0.569E-04 0.570E-03
   0.104E+02 0.691E+02 -.125E+00   -.678E+01 -.101E+03 0.219E+00   -.362E+01 0.318E+02 -.978E-01   -.129E-03 0.310E-03 -.490E-03
   -.873E+01 -.703E+02 -.841E+01   0.522E+01 0.102E+03 0.913E+01   0.351E+01 -.320E+02 -.726E+00   -.380E-04 0.205E-03 -.360E-03
   0.395E+01 -.641E+02 0.113E+01   -.104E+02 0.957E+02 -.123E+01   0.643E+01 -.316E+02 0.108E+00   -.364E-03 -.997E-05 0.437E-04
   -.103E+02 -.665E+02 -.406E+01   0.654E+01 0.984E+02 0.447E+01   0.379E+01 -.319E+02 -.399E+00   -.158E-04 0.857E-04 0.262E-03
   -.859E+02 0.127E+02 0.137E+01   0.114E+03 0.204E+01 -.230E+01   -.285E+02 -.148E+02 0.935E+00   0.336E-04 0.771E-04 0.254E-04
   -.827E+02 0.343E+01 0.277E+02   0.111E+03 0.121E+02 -.315E+02   -.279E+02 -.155E+02 0.379E+01   -.112E-03 0.496E-05 0.498E-03
   -.874E+02 0.140E+02 -.280E-02   0.116E+03 0.892E+00 -.629E+00   -.285E+02 -.149E+02 0.645E+00   0.210E-04 0.972E-04 -.572E-03
   0.848E+02 -.144E+02 -.159E+01   -.113E+03 -.370E+00 0.104E+01   0.286E+02 0.148E+02 0.557E+00   0.777E-04 0.802E-04 -.414E-03
   0.640E+02 0.657E+01 -.123E+02   -.900E+02 -.233E+02 0.142E+02   0.261E+02 0.167E+02 -.188E+01   -.154E-03 -.434E-05 0.191E-03
   0.854E+02 -.134E+02 0.454E+00   -.114E+03 -.144E+01 -.813E+00   0.284E+02 0.148E+02 0.365E+00   0.433E-04 0.635E-04 0.208E-03
   0.325E+02 -.804E+02 0.267E+01   -.595E+02 0.976E+02 -.374E+01   0.270E+02 -.172E+02 0.107E+01   -.700E-04 0.153E-04 0.171E-04
   0.371E+02 -.730E+02 0.127E+02   -.644E+02 0.899E+02 -.156E+02   0.273E+02 -.169E+02 0.293E+01   0.131E-03 -.144E-03 0.444E-03
   0.325E+02 -.842E+02 0.266E+01   -.597E+02 0.102E+03 -.359E+01   0.272E+02 -.175E+02 0.944E+00   -.116E-03 0.393E-04 -.632E-03
   -.339E+02 0.840E+02 -.941E+00   0.610E+02 -.102E+03 0.307E+00   -.272E+02 0.175E+02 0.647E+00   -.474E-04 0.230E-04 -.438E-03
   -.496E+02 0.568E+02 -.196E+01   0.774E+02 -.706E+02 0.325E+01   -.278E+02 0.138E+02 -.132E+01   0.224E-03 -.182E-03 0.209E-03
   -.314E+02 0.807E+02 -.241E+01   0.584E+02 -.979E+02 0.237E+01   -.270E+02 0.172E+02 0.421E-01   -.508E-04 -.101E-04 0.236E-03
   0.551E+02 0.677E+02 -.385E+01   -.566E+02 -.998E+02 0.358E+01   0.145E+01 0.321E+02 0.274E+00   0.394E-04 -.259E-04 0.136E-05
   0.674E+02 0.732E+02 -.161E+01   -.701E+02 -.106E+03 0.178E+01   0.274E+01 0.323E+02 -.148E+00   0.151E-03 0.780E-05 0.218E-03
   0.552E+02 0.662E+02 -.257E+01   -.567E+02 -.984E+02 0.283E+01   0.153E+01 0.322E+02 -.231E+00   -.231E-04 -.944E-05 -.699E-03
   -.527E+02 -.667E+02 0.979E+01   0.541E+02 0.985E+02 -.120E+02   -.140E+01 -.319E+02 0.225E+01   0.709E-04 -.509E-04 -.463E-03
   -.423E+02 -.605E+02 0.142E+02   0.420E+02 0.918E+02 -.158E+02   0.282E+00 -.314E+02 0.159E+01   0.613E-04 0.326E-03 0.459E-03
   -.546E+02 -.682E+02 0.311E+01   0.560E+02 0.100E+03 -.393E+01   -.138E+01 -.321E+02 0.826E+00   0.607E-04 -.761E-04 0.204E-03
   -.128E+00 0.251E+00 0.283E+02   0.212E+00 0.648E-01 -.612E+02   -.847E-01 -.317E+00 0.329E+02   -.797E-05 -.134E-04 0.108E-03
   -.181E+02 -.428E+02 0.143E+02   0.279E+02 0.653E+02 -.353E+02   -.975E+01 -.224E+02 0.209E+02   -.576E-03 -.140E-02 0.288E-02
   0.151E+01 0.256E+01 0.431E+02   -.169E+01 -.256E+01 -.761E+02   0.180E+00 -.407E-02 0.330E+02   -.199E-04 -.234E-04 -.748E-03
   0.626E+00 -.891E+00 0.247E+02   -.261E+00 0.206E+01 -.575E+02   -.370E+00 -.118E+01 0.328E+02   0.125E-04 0.290E-04 -.745E-03
   0.230E+02 0.493E+02 -.663E+01   -.386E+02 -.865E+02 -.853E+00   0.156E+02 0.374E+02 0.749E+01   -.741E-03 -.804E-03 0.730E-03
   0.928E-01 0.412E+00 0.316E+02   -.147E+00 -.316E+00 -.645E+02   0.541E-01 -.951E-01 0.329E+02   0.103E-05 -.244E-04 0.419E-03
   0.106E+03 0.448E+02 -.163E+01   -.104E+03 -.457E+02 0.166E+01   -.192E+01 0.825E+00 -.271E-01   0.216E-04 -.517E-04 0.697E-04
   0.990E+02 0.401E+02 0.330E+01   -.968E+02 -.404E+02 -.354E+01   -.223E+01 0.311E+00 0.223E+00   0.366E-03 0.890E-03 0.115E-02
   0.110E+03 0.479E+02 0.127E+02   -.108E+03 -.487E+02 -.120E+02   -.185E+01 0.766E+00 -.707E+00   0.104E-03 0.184E-03 -.104E-02
   -.108E+03 -.475E+02 -.434E+01   0.106E+03 0.482E+02 0.395E+01   0.198E+01 -.783E+00 0.401E+00   0.746E-04 -.221E-04 -.772E-03
   -.108E+03 -.564E+02 0.370E+01   0.106E+03 0.556E+02 -.329E+01   0.264E+01 0.849E+00 -.417E+00   -.743E-04 0.123E-03 0.246E-03
   -.108E+03 -.481E+02 0.955E+01   0.106E+03 0.489E+02 -.905E+01   0.198E+01 -.774E+00 -.503E+00   0.732E-04 -.100E-03 0.418E-03
   -.955E+02 0.700E+02 0.827E-02   0.952E+02 -.679E+02 0.257E-01   0.325E+00 -.212E+01 -.315E-01   0.103E-03 0.601E-04 0.119E-03
   -.911E+02 0.561E+02 0.829E+00   0.909E+02 -.544E+02 -.177E+01   0.239E+00 -.177E+01 0.916E+00   0.193E-03 -.145E-03 0.134E-02
   -.960E+02 0.749E+02 0.163E+02   0.959E+02 -.728E+02 -.156E+02   0.104E+00 -.204E+01 -.700E+00   -.514E-04 -.105E-04 -.973E-03
   0.889E+02 -.746E+02 -.371E+01   -.887E+02 0.724E+02 0.339E+01   -.210E+00 0.213E+01 0.327E+00   0.901E-04 0.746E-04 -.839E-03
   0.123E+03 -.585E+02 0.374E+01   -.120E+03 0.563E+02 -.347E+01   -.316E+01 0.218E+01 -.268E+00   0.167E-03 -.335E-03 0.191E-03
   0.954E+02 -.694E+02 0.696E+01   -.951E+02 0.673E+02 -.647E+01   -.315E+00 0.210E+01 -.494E+00   -.331E-04 0.106E-03 0.444E-03
   -.110E+02 -.118E+03 0.115E+01   0.937E+01 0.116E+03 -.107E+01   0.162E+01 0.134E+01 -.836E-01   -.128E-03 -.400E-05 0.102E-03
   0.109E+02 -.105E+03 -.106E+00   -.117E+02 0.104E+03 -.640E+00   0.839E+00 0.145E+01 0.733E+00   0.292E-03 0.225E-03 0.121E-02
   -.915E+01 -.118E+03 0.186E+02   0.751E+01 0.117E+03 -.179E+02   0.163E+01 0.118E+01 -.712E+00   -.162E-03 -.162E-03 -.931E-03
   0.150E+02 0.113E+03 -.983E+01   -.132E+02 -.112E+03 0.929E+01   -.175E+01 -.129E+01 0.549E+00   -.822E-04 0.785E-04 -.840E-03
   -.323E+02 0.124E+03 0.425E+01   0.316E+02 -.120E+03 -.420E+01   0.677E+00 -.353E+01 -.518E-01   0.753E-03 -.643E-04 0.154E-03
   0.120E+02 0.118E+03 0.696E+01   -.103E+02 -.116E+03 -.647E+01   -.164E+01 -.132E+01 -.491E+00   -.461E-04 -.488E-04 0.441E-03
   0.104E+01 0.554E+01 -.619E+02   -.717E+00 -.557E+01 0.614E+02   -.323E+00 0.214E-01 0.462E+00   -.382E-04 -.283E-04 -.733E-04
   -.113E+02 0.295E+01 -.409E+02   0.110E+02 -.299E+01 0.415E+02   0.313E+00 0.187E-01 -.667E+00   0.215E-03 0.562E-04 -.125E-02
   0.156E+01 0.108E+01 -.531E+02   -.150E+01 -.106E+01 0.534E+02   -.541E-01 -.213E-01 -.356E+00   0.560E-05 0.143E-04 0.604E-03
   0.337E+01 0.153E+02 0.393E+02   -.330E+01 -.150E+02 -.400E+02   -.851E-01 -.329E+00 0.745E+00   0.153E-03 -.757E-04 -.230E-03
   0.211E+01 -.677E+01 0.639E+02   -.237E+01 0.677E+01 -.630E+02   0.257E+00 -.831E-03 -.829E+00   -.130E-03 0.145E-03 -.934E-03
   -.430E+00 -.366E+00 0.509E+02   0.448E+00 0.362E+00 -.509E+02   -.184E-01 0.486E-02 -.616E-01   0.130E-04 0.471E-04 0.608E-03
   0.470E+01 0.136E+01 -.642E+02   -.457E+01 -.136E+01 0.640E+02   -.134E+00 -.723E-02 0.215E+00   0.148E-06 0.101E-03 -.470E-03
   0.783E+01 -.176E+02 -.492E+02   -.814E+01 0.173E+02 0.486E+02   0.304E+00 0.250E+00 0.531E+00   -.432E-04 0.986E-04 0.112E-02
   0.194E+01 0.803E+00 -.419E+02   -.189E+01 -.792E+00 0.428E+02   -.377E-01 -.175E-01 -.916E+00   -.108E-03 0.159E-03 -.194E-03
   -.622E+01 0.267E+01 0.416E+02   0.618E+01 -.266E+01 -.421E+02   0.409E-01 -.275E-02 0.448E+00   0.510E-04 -.312E-04 -.545E-03
   -.154E+02 0.251E+02 0.452E+02   0.154E+02 -.249E+02 -.462E+02   0.540E-01 -.220E+00 0.906E+00   0.169E-03 -.233E-03 0.116E-02
   -.293E+01 -.179E+01 0.645E+02   0.284E+01 0.180E+01 -.639E+02   0.847E-01 -.929E-02 -.633E+00   0.100E-03 -.350E-04 -.502E-04
   0.102E+02 0.410E+02 -.640E+00   -.112E+02 -.403E+02 0.779E+00   0.100E+01 -.770E+00 -.126E+00   -.167E-06 0.331E-04 0.577E-04
   0.753E+01 0.314E+02 0.119E+02   -.866E+01 -.308E+02 -.119E+02   0.116E+01 -.575E+00 -.612E-01   -.225E-04 -.300E-04 0.404E-03
   0.869E+01 0.430E+02 -.203E+01   -.966E+01 -.422E+02 0.255E+01   0.976E+00 -.862E+00 -.520E+00   -.109E-04 0.108E-05 -.403E-03
   -.699E+01 -.431E+02 -.545E+00   0.799E+01 0.423E+02 0.450E+00   -.101E+01 0.812E+00 0.103E+00   0.480E-05 0.248E-05 -.296E-03
   -.203E+02 -.377E+02 -.135E+01   0.221E+02 0.366E+02 0.126E+01   -.177E+01 0.106E+01 0.555E-01   0.531E-05 -.866E-04 0.586E-04
   -.973E+01 -.414E+02 0.335E+00   0.108E+02 0.406E+02 0.470E-01   -.102E+01 0.740E+00 -.370E+00   0.148E-04 0.252E-04 0.234E-03
   -.409E+02 -.131E+02 -.393E+00   0.407E+02 0.118E+02 0.537E+00   0.190E+00 0.131E+01 -.132E+00   -.533E-04 -.648E-05 0.696E-04
   -.398E+02 -.111E+02 0.785E+01   0.397E+02 0.994E+01 -.816E+01   0.869E-01 0.116E+01 0.303E+00   -.814E-07 0.177E-04 0.409E-03
   -.423E+02 -.135E+02 -.205E+01   0.420E+02 0.123E+02 0.272E+01   0.346E+00 0.123E+01 -.669E+00   0.245E-04 -.237E-04 -.394E-03
   0.414E+02 0.143E+02 0.163E+01   -.411E+02 -.131E+02 -.165E+01   -.245E+00 -.123E+01 0.264E-01   -.400E-04 -.353E-04 -.291E-03
   0.495E+02 0.347E+01 0.142E+01   -.494E+02 -.137E+01 -.134E+01   -.830E-01 -.209E+01 -.121E+00   -.324E-04 0.195E-04 0.304E-04
   0.413E+02 0.121E+02 -.309E+00   -.411E+02 -.109E+02 0.634E+00   -.138E+00 -.127E+01 -.316E+00   -.706E-04 -.221E-04 0.229E-03
   0.317E+02 -.281E+02 -.220E+01   -.305E+02 0.286E+02 0.234E+01   -.116E+01 -.489E+00 -.137E+00   0.382E-04 -.268E-04 0.661E-04
   0.298E+02 -.234E+02 -.994E+00   -.292E+02 0.237E+02 0.361E+00   -.616E+00 -.296E+00 0.652E+00   -.130E-04 0.109E-03 0.390E-03
   0.320E+02 -.327E+02 0.254E+00   -.308E+02 0.331E+02 0.337E+00   -.128E+01 -.384E+00 -.593E+00   -.341E-06 0.128E-04 -.436E-03
   -.303E+02 0.286E+02 -.556E+00   0.290E+02 -.292E+02 0.463E+00   0.126E+01 0.604E+00 0.108E+00   0.107E-05 -.248E-04 -.296E-03
   -.212E+02 0.183E+02 0.948E+01   0.204E+02 -.195E+02 -.862E+01   0.757E+00 0.113E+01 -.873E+00   -.852E-04 0.104E-03 -.351E-04
   -.318E+02 0.289E+02 -.419E+00   0.306E+02 -.294E+02 0.872E+00   0.118E+01 0.502E+00 -.440E+00   0.474E-04 -.101E-04 0.236E-03
   0.106E+01 0.176E+01 -.761E+02   -.117E+01 -.204E+01 0.840E+02   0.970E-01 0.257E+00 -.784E+01   -.622E-05 -.132E-04 -.377E-04
   -.774E+01 -.177E+02 -.706E+02   0.906E+01 0.209E+02 0.779E+02   -.131E+01 -.307E+01 -.735E+01   -.438E-04 -.375E-04 -.336E-04
   -.141E+00 0.126E+00 -.755E+02   0.155E+00 -.144E+00 0.833E+02   -.137E-01 0.159E-01 -.785E+01   0.409E-06 -.230E-05 0.705E-04
   0.175E+00 0.669E+00 -.754E+02   -.202E+00 -.740E+00 0.832E+02   0.240E-01 0.680E-01 -.785E+01   -.216E-05 -.298E-05 -.569E-04
   -.125E+02 -.273E+02 0.524E+02   0.144E+02 0.322E+02 -.582E+02   -.192E+01 -.475E+01 0.576E+01   -.346E-04 -.150E-04 -.953E-05
   -.863E-01 0.582E+00 -.747E+02   0.109E+00 -.630E+00 0.826E+02   -.252E-01 0.444E-01 -.785E+01   -.184E-05 -.289E-05 -.257E-04
   0.159E+02 0.320E+02 -.522E+02   -.181E+02 -.370E+02 0.574E+02   0.228E+01 0.526E+01 -.521E+01   0.106E-04 0.213E-04 0.134E-03
 -----------------------------------------------------------------------------------------------
   -.201E+01 -.110E+02 -.120E+03   0.554E-12 -.163E-12 -.171E-12   0.201E+01 0.110E+02 0.120E+03   0.721E-03 0.293E-02 0.197E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84593      0.70605      0.42611        -0.002445      0.002951     -0.003695
      2.68337      0.61575      7.41085         0.024174     -0.000948     -0.009292
      2.83909      0.68818     14.24090         0.013905      0.003397      0.006780
      1.89268      7.54842      6.39081         0.005784     -0.000302     -0.015581
      2.03271      7.57355     13.26913         0.035716     -0.008652      0.011195
      1.89003      7.55968     20.20732         0.002029      0.003529     -0.006140
      7.57241      2.12654      0.43893        -0.002879     -0.002155     -0.001928
      7.69968      2.08047      7.42001        -0.008435      0.012241     -0.005409
      7.51132      2.11771     14.26788        -0.027627      0.009358      0.005870
     -2.65010      6.12875      6.35750        -0.018183     -0.001641     -0.010046
     -2.85036      6.22360     13.24478        -0.008888      0.014498      0.008590
     -2.70863      6.14164     20.19528        -0.007346     -0.001686     -0.007447
      3.95491      5.47135      0.42150         0.002091     -0.003142     -0.004438
      3.96141      5.42657      7.33286        -0.013881     -0.048687     -0.008037
      3.93841      5.40661     14.23136        -0.000684     -0.037662     -0.015547
      0.84426      2.94369      6.42969        -0.000347     -0.018005     -0.006234
      0.78277      2.71898     13.32583        -0.019243     -0.016918      0.034548
      0.83855      2.88963     20.21729         0.004992      0.004847      0.001695
      1.94666      7.63038      3.89340        -0.008652     -0.006854     -0.007749
      1.90421      7.54550     10.77531         0.044906      0.015474      0.016749
      1.93065      7.59444     17.70589        -0.003681     -0.001053     -0.000985
      2.93157      0.74372      2.92856         0.000621     -0.002881     -0.000870
      2.99398      0.74861      9.89076         0.030459     -0.011131     -0.001343
      2.89407      0.70577     16.74309         0.004211     -0.009830      0.009693
     -2.71791      6.16714      3.85938         0.004974     -0.004124     -0.004160
     -2.70530      6.15969     10.75724        -0.031570      0.012550      0.005486
     -2.73819      6.15117     17.69258         0.000563      0.000579     -0.003704
      7.47133      2.17079      2.93854        -0.002137     -0.001295      0.002224
      7.36027      2.20461      9.89000        -0.027032     -0.000439     -0.001110
      7.45936      2.15777     16.76566        -0.003348     -0.001693      0.012729
      0.84121      2.74627      3.92592        -0.009514     -0.005660     -0.003872
      0.75817      2.55481     10.87231        -0.012493     -0.127955      0.044390
      0.82192      2.81272     17.71809        -0.002307     -0.002652      0.007848
      3.97160      5.42891      2.92367        -0.002621      0.002829     -0.001101
      3.96214      5.45073      9.84187         0.005330     -0.017891     -0.006579
      3.95696      5.42296     16.73835         0.001228      0.020313     -0.005485
     -0.82714      4.04016      1.69091        -0.009195     -0.005268      0.003993
     -0.83465      4.04266      8.68189        -0.007847     -0.007137      0.018155
     -0.84830      4.01932     15.50334        -0.023277     -0.008938      0.002781
      5.64531      4.27016      5.10681        -0.016459     -0.008032     -0.005007
      5.65320      4.22571     12.00559         0.004867     -0.008783      0.004020
      5.62867      4.25338     18.94237        -0.011441     -0.004347     -0.002143
      1.72436      5.54816      1.68102         0.006158     -0.006072      0.001044
      1.72291      5.56937      8.59215         0.004674      0.000248      0.009683
      1.71273      5.52663     15.49397         0.015630     -0.015061     -0.009110
      3.07439      2.75454      5.15591         0.002187     -0.013381     -0.003474
      3.04129      2.70380     12.05394        -0.014263     -0.059272      0.018850
      3.07004      2.75718     18.94291         0.009522     -0.004845      0.003291
     -0.84750      7.01320      1.65915        -0.000948      0.006886     -0.000046
     -0.85454      7.00330      8.59409         0.033553      0.006194     -0.012709
     -0.87345      6.98230     15.47166         0.006459      0.009824     -0.004460
      5.67508      1.31541      5.17511        -0.001571      0.009767     -0.000717
      5.64359      1.25426     12.05831         0.022828      0.003092      0.009478
      5.64453      1.28963     18.95910        -0.001800      0.009681      0.003559
      5.04131      1.05147      1.61895         0.002182      0.002369      0.001903
      4.98168      1.06044      8.42556         0.016895      0.008900     -0.013233
      5.02120      1.02085     15.44350         0.014990      0.001060      0.012257
     -0.23809      7.28224      5.10942         0.003865     -0.000052      0.009286
     -0.16840      7.19094     12.12537         0.033481     -0.001536     -0.011868
     -0.24415      7.25104     18.92374         0.003519      0.001947      0.006879
      6.16446      3.85286      1.62260        -0.005413      0.000083      0.003781
      6.17036      3.84225      8.45600        -0.007142      0.007710     -0.008052
      6.14332      3.85134     15.45445        -0.017286      0.011419      0.020899
     -1.34454      4.43280      5.07521        -0.010003     -0.000081      0.012807
     -1.37346      4.52580     12.10480        -0.003713      0.022838     -0.020019
     -1.36468      4.44354     18.92911        -0.007261      0.001736      0.003710
      3.16362      3.42288      1.65513         0.001929     -0.004554      0.006285
      3.12019      3.42030      8.61312        -0.027723     -0.024754      0.026553
      3.14395      3.39544     15.49204         0.000808     -0.015470      0.028361
      1.63003      4.87436      5.04943        -0.005407     -0.016077      0.011639
      1.53075      4.73490     11.99032        -0.011340     -0.061180     -0.047295
      1.62697      4.87854     18.90915         0.002810     -0.004110      0.001476
      0.01441      0.01506      1.90565        -0.000581     -0.000546      0.002798
      4.70916      8.14805      8.97498         0.014611      0.038851     -0.141361
      4.76816      8.27540     15.71994        -0.000572      0.001768      0.003883
      0.01515      0.00195      5.36940        -0.005254     -0.007388      0.002209
      9.54667      0.01505     12.11307         0.059809      0.073139      0.001137
      0.00645      0.01015     19.16770        -0.000175      0.001070      0.001760
      1.20495      2.08701      1.66914        -0.000560     -0.000622      0.006050
      1.12010      2.00217      8.58393        -0.003297     -0.024624     -0.014013
      1.19729      2.06316     15.55835         0.002014     -0.010841      0.017602
      3.58338      6.21493      5.09022        -0.005708     -0.007395      0.005027
      3.50070      6.03101     12.05402         0.003786     -0.008855     -0.013411
      3.58411      6.20968     18.95343        -0.000636      0.000405      0.001734
      7.17299      0.01686      1.65845        -0.000845     -0.002187      0.002578
      7.11043      0.02074      8.53768        -0.003532     -0.004041     -0.023429
      7.16247      0.00318     15.52505         0.006972     -0.000622      0.004509
      2.39541      0.01896      5.08723        -0.003158     -0.005421      0.006378
      2.64021     -0.01250     12.04022         0.012324      0.008153     -0.003237
      2.39997      0.00707     18.95670         0.000698     -0.003319      0.005750
     -3.56969      6.21517      1.64658         0.000607     -0.000252      0.003139
     -3.47564      6.19784      8.49050        -0.041374     -0.007393     -0.012522
      5.96342      6.21235     15.50900        -0.001571      0.007793     -0.002074
     -1.18342      2.07031      5.10421        -0.003567     -0.004515      0.007818
      8.05586      2.28323     12.06271        -0.064357      0.019694     -0.001499
     -1.19152      2.08238     18.96598         0.001035      0.002001      0.007758
      0.03458      5.50657      6.82439        -0.000146     -0.010406      0.006523
      0.01868      5.47454     13.83272         0.003639     -0.015238     -0.006142
      0.01829      5.52108     20.68649         0.000202     -0.002721      0.005877
      4.74751      2.85498      6.79257        -0.013888      0.005989      0.001040
      4.74266      2.77228     13.78365        -0.006888     -0.002786      0.011918
      4.77414      2.78251     20.66067        -0.000761      0.001328      0.006761
      4.80125      2.76012      3.38147        -0.000033     -0.004754      0.002911
      4.76517      2.72642     10.25572        -0.008999     -0.007201     -0.003808
      4.78966      2.75230     17.25001         0.002852     -0.006461      0.010227
      0.00174      5.56210      3.36034        -0.002733     -0.000172      0.008108
     -0.00103      5.57905     10.28434        -0.003446      0.010605     -0.008694
     -0.01065      5.52754     17.23444        -0.000650      0.000822      0.000094
      3.68790      0.27173      1.65711         0.000144     -0.014553      0.012798
      3.65024      0.25724      8.56783         0.027502     -0.014556     -0.012878
      3.66747      0.24328     15.48393         0.007317     -0.031440      0.000333
      1.12036      8.05320      5.13823        -0.001581     -0.026925      0.007771
      1.16785      8.00353     12.06048         0.029001     -0.010329     -0.027775
      1.10940      8.03142     18.95353         0.002383     -0.020445      0.011674
      7.51543      3.06944      1.67238         0.010226      0.009189      0.011830
      7.51618      3.06635      8.60060        -0.005386      0.011521     -0.003832
      7.48685      3.05955     15.50903         0.018378      0.023509      0.004971
     -2.68899      5.22659      5.09298         0.013095      0.012555      0.013299
     -2.75032      5.27347     12.02873        -0.000608      0.012055     -0.034455
     -2.71726      5.22618     18.94396         0.012731      0.010437      0.009160
      3.16859      4.98509      1.67128        -0.013736      0.005589      0.012557
      3.15688      4.98290      8.58466        -0.013918     -0.001586      0.018631
      3.15494      4.95659     15.50159        -0.030379      0.003877     -0.002731
      1.62654      3.31321      5.13656        -0.018260      0.001873      0.013988
      1.56229      3.17067     12.06219        -0.015832     -0.061261     -0.010894
      1.62505      3.31667     18.95189        -0.016535      0.008092      0.013422
     -4.77270      8.24207      6.34699        -0.012586     -0.013772      0.020637
      0.16705      0.41966     12.99379         0.007376      0.105651     -0.096017
      0.00817      0.00790     20.14681        -0.000139     -0.002224     -0.004731
      0.01148      0.00626      2.88403        -0.002536     -0.003349     -0.005242
      0.25395      0.65885     11.40106         0.025664      0.159375     -0.040760
      4.77174      8.27066     16.69919        -0.002947     -0.004124      0.031120
      4.42105      7.48015      9.63438         0.072872      0.202864      0.034119
 -----------------------------------------------------------------------------------
    total drift:                               -0.002031     -0.002388      0.000322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.43774285 eV

  energy  without entropy=     -941.43774285  energy(sigma->0) =     -941.43774285
 
 d Force = 0.1385352E-01[ 0.133E-01, 0.144E-01]  d Energy = 0.1385782E-01-0.430E-05
 d Force =-0.2507955E-01[-0.416E-01,-0.853E-02]  d Ewald  =-0.2505219E-01-0.274E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79273     -4.54196     -0.37844
     -4.54196    -51.62195     -0.80308
     -0.37844     -0.80308    -49.58214
  FORCES: max atom, RMS     0.218239    0.040349
  FORCE total and by dimension    0.465330    0.202864
  Stress total and by dimension   86.872207   51.621948
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2625
 eigenvalue spectrum of G is  0.2977  2.2272


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.73 KBytes
  max/ min on nodes  :       5756.22       4785.56

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.06: real time   13.12


----------------------------------------- Iteration   39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) :-0.2979277E-02  (-0.1676221E-01)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8777195 magnetization 

 Broyden mixing:
  rms(total) = 0.14617E-01    rms(broyden)= 0.14583E-01
  rms(prec ) = 0.14802E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.01338456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79265131
  PAW double counting   =    101756.23067506  -101752.59579520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.02324430
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44072274 eV

  energy without entropy =     -941.44072274  energy(sigma->0) =     -941.44072274


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3971994E-03  (-0.4792520E-03)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8777591 magnetization 

 Broyden mixing:
  rms(total) = 0.53780E-02    rms(broyden)= 0.53661E-02
  rms(prec ) = 0.56803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0778
  1.0778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.02045604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79298510
  PAW double counting   =    101756.18927771  -101752.55369965
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01760202
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44111994 eV

  energy without entropy =     -941.44111994  energy(sigma->0) =     -941.44111994


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.6176571E-04  (-0.1591101E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8777298 magnetization 

 Broyden mixing:
  rms(total) = 0.29655E-02    rms(broyden)= 0.29636E-02
  rms(prec ) = 0.31579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  0.9971  2.1559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.02845364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79359272
  PAW double counting   =    101756.03491916  -101752.39885894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.01063243
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44105817 eV

  energy without entropy =     -941.44105817  energy(sigma->0) =     -941.44105817


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4158
 total energy-change (2. order) : 0.1569692E-04  (-0.1149862E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8776893 magnetization 

 Broyden mixing:
  rms(total) = 0.82829E-03    rms(broyden)= 0.82669E-03
  rms(prec ) = 0.90146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4346
  2.1459  1.0789  1.0789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.03219513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79395111
  PAW double counting   =    101755.78231134  -101752.14580084
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00768392
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44104247 eV

  energy without entropy =     -941.44104247  energy(sigma->0) =     -941.44104247


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  4798
 total energy-change (2. order) : 0.2548491E-05  (-0.1208084E-05)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8776948 magnetization 

 Broyden mixing:
  rms(total) = 0.39147E-03    rms(broyden)= 0.39107E-03
  rms(prec ) = 0.42260E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3973
  2.4099  0.9795  1.0998  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.02999800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79381442
  PAW double counting   =    101755.72477875  -101752.08831460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00969547
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44103993 eV

  energy without entropy =     -941.44103993  energy(sigma->0) =     -941.44103993


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.84

 eigenvalue-minimisations  :  2530
 total energy-change (2. order) : 0.9909854E-07  (-0.1384344E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8776948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.90002551
  -Hartree energ DENC   =    -17300.02979140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79382904
  PAW double counting   =    101755.68258052  -101752.04614505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00988791
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44103983 eV

  energy without entropy =     -941.44103983  energy(sigma->0) =     -941.44103983


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2410       2 -71.5858       3 -71.5872       4 -71.3425       5 -71.8089
       6 -71.2529       7 -71.2274       8 -71.5669       9 -71.6366      10 -71.3715
      11 -71.7194      12 -71.2545      13 -71.2436      14 -71.5026      15 -71.6211
      16 -71.3150      17 -71.8029      18 -71.2496      19 -71.2992      20 -71.8132
      21 -71.3332      22 -71.2192      23 -71.6317      24 -71.4572      25 -71.3302
      26 -71.7492      27 -71.3262      28 -71.2072      29 -71.6826      30 -71.4739
      31 -71.2873      32 -71.9540      33 -71.3494      34 -71.2174      35 -71.6628
      36 -71.4711      37 -71.4547      38 -71.8148      39 -71.7822      40 -71.5707
      41 -72.0517      42 -71.5207      43 -71.4600      44 -71.7326      45 -71.7991
      46 -71.5731      47 -72.0047      48 -71.5261      49 -71.4651      50 -71.8188
      51 -71.7593      52 -71.5394      53 -72.1161      54 -71.5193      55 -71.4355
      56 -71.8070      57 -71.7169      58 -71.5243      59 -72.1662      60 -71.5031
      61 -71.4238      62 -71.7987      63 -71.7306      64 -71.5384      65 -72.0776
      66 -71.5019      67 -71.4344      68 -71.7187      69 -71.7442      70 -71.5332
      71 -72.1196      72 -71.5060      73 -70.9067      74 -71.1619      75 -71.1765
      76 -71.0271      77 -74.5214      78 -70.9672      79 -44.3221      80 -44.9021
      81 -44.5073      82 -44.4276      83 -45.1843      84 -44.3895      85 -44.3172
      86 -44.6089      87 -44.5658      88 -44.4395      89 -45.0245      90 -44.3786
      91 -44.3098      92 -44.6929      93 -44.5780      94 -44.4343      95 -45.1069
      96 -44.3719      97 -44.8812      98 -45.0130      99 -44.6552     100 -44.6892
     101 -45.0155     102 -44.5684     103 -44.6964     104 -45.1214     105 -44.8014
     106 -44.5862     107 -45.0108     108 -44.7317     109 -86.2745     110 -86.6425
     111 -86.5649     112 -86.3627     113 -86.8943     114 -86.3375     115 -86.2666
     116 -86.6464     117 -86.5853     118 -86.3826     119 -86.8253     120 -86.3362
     121 -86.2746     122 -86.5966     123 -86.5891     124 -86.3671     125 -86.9121
     126 -86.3418     127 -35.7460     128 -38.1471     129 -35.6794     130 -35.6364
     131 -37.8657     132 -35.8686     133 -35.9478
 
 
 
 E-fermi :   2.2833     XC(G=0): -10.0048     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3062      2.00000
      2     -36.2541      2.00000
      3     -36.2288      2.00000
      4     -36.1709      2.00000
      5     -36.1405      2.00000
      6     -36.1332      2.00000
      7     -36.1292      2.00000
      8     -36.0081      2.00000
      9     -35.9864      2.00000
     10     -35.9132      2.00000
     11     -35.8506      2.00000
     12     -35.8221      2.00000
     13     -35.8179      2.00000
     14     -35.8014      2.00000
     15     -35.7668      2.00000
     16     -35.7387      2.00000
     17     -35.7056      2.00000
     18     -35.7031      2.00000
     19     -35.6929      2.00000
     20     -35.6871      2.00000
     21     -35.6409      2.00000
     22     -35.5624      2.00000
     23     -35.5565      2.00000
     24     -35.5514      2.00000
     25     -35.5138      2.00000
     26     -35.5034      2.00000
     27     -35.4970      2.00000
     28     -35.4455      2.00000
     29     -35.4410      2.00000
     30     -35.4346      2.00000
     31     -19.2356      2.00000
     32     -18.6406      2.00000
     33     -18.5590      2.00000
     34     -18.4980      2.00000
     35     -18.3600      2.00000
     36     -18.3400      2.00000
     37     -18.3124      2.00000
     38     -18.2719      2.00000
     39     -18.2312      2.00000
     40     -18.2137      2.00000
     41     -18.1055      2.00000
     42     -18.0742      2.00000
     43     -18.0489      2.00000
     44     -18.0363      2.00000
     45     -18.0138      2.00000
     46     -18.0118      2.00000
     47     -17.9670      2.00000
     48     -17.8885      2.00000
     49     -17.8830      2.00000
     50     -17.6756      2.00000
     51     -17.5907      2.00000
     52     -17.5269      2.00000
     53     -17.5026      2.00000
     54     -17.4852      2.00000
     55     -17.4389      2.00000
     56     -17.4144      2.00000
     57     -17.3808      2.00000
     58     -17.3692      2.00000
     59     -17.3592      2.00000
     60     -17.3403      2.00000
     61     -17.2997      2.00000
     62     -17.2942      2.00000
     63     -17.2887      2.00000
     64     -17.2740      2.00000
     65     -17.2557      2.00000
     66     -17.2285      2.00000
     67     -17.2022      2.00000
     68     -17.1931      2.00000
     69     -17.1853      2.00000
     70     -17.1589      2.00000
     71     -17.1521      2.00000
     72     -17.1360      2.00000
     73     -17.1258      2.00000
     74     -17.1187      2.00000
     75     -17.0854      2.00000
     76     -17.0749      2.00000
     77     -17.0686      2.00000
     78     -17.0635      2.00000
     79     -17.0529      2.00000
     80     -17.0459      2.00000
     81     -17.0346      2.00000
     82     -17.0330      2.00000
     83     -17.0226      2.00000
     84     -17.0012      2.00000
     85     -16.9854      2.00000
     86     -16.9719      2.00000
     87     -16.9709      2.00000
     88     -16.9503      2.00000
     89     -16.9474      2.00000
     90     -16.9441      2.00000
     91     -16.9386      2.00000
     92     -16.9208      2.00000
     93     -16.9086      2.00000
     94     -16.9001      2.00000
     95     -16.8784      2.00000
     96     -16.8715      2.00000
     97     -16.8661      2.00000
     98     -16.8560      2.00000
     99     -16.8520      2.00000
    100     -16.8460      2.00000
    101     -16.8292      2.00000
    102     -16.8229      2.00000
    103     -16.8161      2.00000
    104     -16.8047      2.00000
    105     -16.7951      2.00000
    106     -16.7824      2.00000
    107     -16.7678      2.00000
    108     -16.7662      2.00000
    109     -16.7599      2.00000
    110     -16.7525      2.00000
    111     -16.7336      2.00000
    112     -16.7246      2.00000
    113     -16.7037      2.00000
    114     -16.6969      2.00000
    115     -16.6947      2.00000
    116     -16.6854      2.00000
    117     -16.6805      2.00000
    118     -16.6764      2.00000
    119     -16.6622      2.00000
    120     -16.6610      2.00000
    121     -16.6398      2.00000
    122     -16.6299      2.00000
    123     -16.6017      2.00000
    124     -16.5992      2.00000
    125     -16.5870      2.00000
    126     -16.5780      2.00000
    127     -16.5664      2.00000
    128     -16.5637      2.00000
    129     -16.5498      2.00000
    130     -16.5460      2.00000
    131     -16.5404      2.00000
    132     -16.4815      2.00000
    133     -16.4741      2.00000
    134     -16.4526      2.00000
    135     -16.4313      2.00000
    136     -16.4286      2.00000
    137     -16.4063      2.00000
    138     -16.3538      2.00000
    139     -16.3480      2.00000
    140     -15.7456      2.00000
    141     -15.6809      2.00000
    142     -15.6683      2.00000
    143     -15.6441      2.00000
    144     -15.5587      2.00000
    145     -15.5047      2.00000
    146     -15.4695      2.00000
    147     -15.4447      2.00000
    148     -15.4231      2.00000
    149     -15.3963      2.00000
    150     -15.3859      2.00000
    151     -15.3685      2.00000
    152     -15.3650      2.00000
    153     -15.3595      2.00000
    154     -15.3437      2.00000
    155     -15.3110      2.00000
    156     -15.2946      2.00000
    157     -15.2800      2.00000
    158     -15.2460      2.00000
    159     -15.2355      2.00000
    160     -15.2019      2.00000
    161     -15.1926      2.00000
    162     -15.1869      2.00000
    163     -15.1794      2.00000
    164     -15.1737      2.00000
    165     -15.1667      2.00000
    166     -15.1561      2.00000
    167     -15.1434      2.00000
    168     -15.1306      2.00000
    169     -15.1233      2.00000
    170     -15.0954      2.00000
    171     -15.0912      2.00000
    172     -15.0685      2.00000
    173     -15.0617      2.00000
    174     -15.0599      2.00000
    175     -15.0204      2.00000
    176     -14.9905      2.00000
    177     -14.9735      2.00000
    178     -14.9718      2.00000
    179     -14.9579      2.00000
    180     -14.9537      2.00000
    181     -14.9392      2.00000
    182     -14.9347      2.00000
    183     -14.9345      2.00000
    184     -14.9325      2.00000
    185     -14.8958      2.00000
    186     -14.8590      2.00000
    187     -14.8549      2.00000
    188     -14.8397      2.00000
    189     -14.8352      2.00000
    190     -14.8283      2.00000
    191     -14.7644      2.00000
    192     -14.7611      2.00000
    193     -14.7476      2.00000
    194     -14.7392      2.00000
    195     -14.7252      2.00000
    196     -14.5867      2.00000
    197     -14.5374      2.00000
    198     -14.4569      2.00000
    199      -7.0389      2.00000
    200      -5.5067      2.00000
    201      -5.2576      2.00000
    202      -5.1994      2.00000
    203      -5.1667      2.00000
    204      -5.1116      2.00000
    205      -4.9932      2.00000
    206      -4.9622      2.00000
    207      -4.9425      2.00000
    208      -4.9247      2.00000
    209      -4.9136      2.00000
    210      -4.8162      2.00000
    211      -4.7397      2.00000
    212      -4.7326      2.00000
    213      -4.6790      2.00000
    214      -4.6695      2.00000
    215      -4.6470      2.00000
    216      -4.5937      2.00000
    217      -4.5895      2.00000
    218      -3.6411      2.00000
    219      -3.3404      2.00000
    220      -3.3147      2.00000
    221      -3.2374      2.00000
    222      -3.1558      2.00000
    223      -3.0929      2.00000
    224      -3.0842      2.00000
    225      -3.0675      2.00000
    226      -3.0587      2.00000
    227      -3.0350      2.00000
    228      -2.9956      2.00000
    229      -2.9480      2.00000
    230      -2.9333      2.00000
    231      -2.9101      2.00000
    232      -2.8832      2.00000
    233      -2.8506      2.00000
    234      -2.8474      2.00000
    235      -2.8360      2.00000
    236      -2.8291      2.00000
    237      -2.8187      2.00000
    238      -2.8047      2.00000
    239      -2.7897      2.00000
    240      -2.7812      2.00000
    241      -2.7599      2.00000
    242      -2.7515      2.00000
    243      -2.7294      2.00000
    244      -2.7190      2.00000
    245      -2.6774      2.00000
    246      -2.6629      2.00000
    247      -2.6567      2.00000
    248      -2.6325      2.00000
    249      -2.6282      2.00000
    250      -2.6112      2.00000
    251      -2.6042      2.00000
    252      -2.5754      2.00000
    253      -2.5635      2.00000
    254      -2.5330      2.00000
    255      -2.5305      2.00000
    256      -2.5210      2.00000
    257      -2.4744      2.00000
    258      -2.4634      2.00000
    259      -2.4506      2.00000
    260      -2.4427      2.00000
    261      -2.3703      2.00000
    262      -2.3569      2.00000
    263      -2.3523      2.00000
    264      -2.3487      2.00000
    265      -2.3347      2.00000
    266      -2.3064      2.00000
    267      -2.2944      2.00000
    268      -2.2844      2.00000
    269      -2.2626      2.00000
    270      -2.2036      2.00000
    271      -2.1987      2.00000
    272      -2.1923      2.00000
    273      -2.1689      2.00000
    274      -2.1660      2.00000
    275      -2.1266      2.00000
    276      -1.9757      2.00000
    277      -1.7534      2.00000
    278      -1.6584      2.00000
    279      -1.3416      2.00000
    280      -1.2624      2.00000
    281      -1.0972      2.00000
    282      -1.0763      2.00000
    283      -1.0357      2.00000
    284      -1.0081      2.00000
    285      -0.9231      2.00000
    286      -0.9002      2.00000
    287      -0.8790      2.00000
    288      -0.8536      2.00000
    289      -0.8406      2.00000
    290      -0.8163      2.00000
    291      -0.7584      2.00000
    292      -0.7488      2.00000
    293      -0.7303      2.00000
    294      -0.7033      2.00000
    295      -0.6787      2.00000
    296      -0.6634      2.00000
    297      -0.6403      2.00000
    298      -0.6230      2.00000
    299      -0.6020      2.00000
    300      -0.5886      2.00000
    301      -0.5868      2.00000
    302      -0.5715      2.00000
    303      -0.5353      2.00000
    304      -0.5255      2.00000
    305      -0.5181      2.00000
    306      -0.5056      2.00000
    307      -0.4477      2.00000
    308      -0.4371      2.00000
    309      -0.4166      2.00000
    310      -0.4109      2.00000
    311      -0.4034      2.00000
    312      -0.3992      2.00000
    313      -0.3960      2.00000
    314      -0.3776      2.00000
    315      -0.3627      2.00000
    316      -0.3466      2.00000
    317      -0.3076      2.00000
    318      -0.2938      2.00000
    319      -0.2828      2.00000
    320      -0.2748      2.00000
    321      -0.2501      2.00000
    322      -0.2389      2.00000
    323      -0.2363      2.00000
    324      -0.2315      2.00000
    325      -0.1797      2.00000
    326      -0.1760      2.00000
    327      -0.1447      2.00000
    328      -0.1245      2.00000
    329      -0.1100      2.00000
    330      -0.0983      2.00000
    331      -0.0942      2.00000
    332      -0.0838      2.00000
    333      -0.0669      2.00000
    334      -0.0616      2.00000
    335      -0.0372      2.00000
    336       0.0036      2.00000
    337       0.0069      2.00000
    338       0.0263      2.00000
    339       0.0832      2.00000
    340       0.1050      2.00000
    341       0.1228      2.00000
    342       0.1262      2.00000
    343       0.1423      2.00000
    344       0.1586      2.00000
    345       0.1887      2.00000
    346       0.2105      2.00000
    347       0.2227      2.00000
    348       0.2377      2.00000
    349       0.2605      2.00000
    350       0.2653      2.00000
    351       0.2831      2.00000
    352       0.2879      2.00000
    353       0.3009      2.00000
    354       0.3161      2.00000
    355       0.3687      2.00000
    356       0.3703      2.00000
    357       0.3994      2.00000
    358       0.4078      2.00000
    359       0.4245      2.00000
    360       0.4312      2.00000
    361       0.4450      2.00000
    362       0.4503      2.00000
    363       0.5213      2.00000
    364       0.5235      2.00000
    365       0.5669      2.00000
    366       0.6459      2.00000
    367       0.6491      2.00000
    368       0.7720      2.00000
    369       0.7848      2.00000
    370       0.8601      2.00000
    371       0.8967      2.00000
    372       0.9022      2.00000
    373       0.9477      2.00000
    374       0.9824      2.00000
    375       1.0022      2.00000
    376       1.0182      2.00000
    377       1.0433      2.00000
    378       1.0500      2.00000
    379       1.0739      2.00000
    380       1.0912      2.00000
    381       1.1103      2.00000
    382       1.1210      2.00000
    383       1.1319      2.00000
    384       1.1555      2.00000
    385       1.1682      2.00000
    386       1.1721      2.00000
    387       1.2018      2.00000
    388       1.2196      2.00000
    389       1.2407      2.00000
    390       1.2460      2.00000
    391       1.2550      2.00000
    392       1.2720      2.00000
    393       1.2866      2.00000
    394       1.2945      2.00000
    395       1.3285      2.00000
    396       1.3474      2.00000
    397       1.3640      2.00000
    398       1.3987      2.00000
    399       1.4288      2.00000
    400       1.4391      2.00000
    401       1.4444      2.00000
    402       1.4589      2.00000
    403       1.4671      2.00000
    404       1.4740      2.00000
    405       1.4789      2.00000
    406       1.4969      2.00000
    407       1.5065      2.00000
    408       1.5444      2.00000
    409       1.5588      2.00000
    410       1.5704      2.00000
    411       1.5737      2.00000
    412       1.5876      2.00000
    413       1.5992      2.00000
    414       1.6022      2.00000
    415       1.6490      2.00000
    416       1.6548      2.00000
    417       1.6629      2.00000
    418       1.6928      2.00000
    419       1.7110      2.00000
    420       1.7384      2.00000
    421       1.7510      2.00000
    422       1.7756      2.00000
    423       1.7932      2.00000
    424       1.8195      2.00000
    425       1.8261      2.00000
    426       1.8767      2.00000
    427       1.9092      2.00000
    428       1.9120      2.00000
    429       1.9203      2.00000
    430       1.9879      2.00000
    431       1.9904      2.00000
    432       2.0061      2.00000
    433       6.7883      0.00000
    434       7.5686      0.00000
    435       7.7225      0.00000
    436       8.0853      0.00000
    437       8.1438      0.00000
    438       8.1637      0.00000
    439       8.2091      0.00000
    440       8.4240      0.00000
    441       8.4315      0.00000
    442       8.4779      0.00000
    443       8.5350      0.00000
    444       8.5492      0.00000
    445       8.5542      0.00000
    446       8.5763      0.00000
    447       8.5824      0.00000
    448       8.6106      0.00000
    449       8.6385      0.00000
    450       8.6767      0.00000
    451       8.7065      0.00000
    452       8.7345      0.00000
    453       8.7561      0.00000
    454       8.7654      0.00000
    455       8.8372      0.00000
    456       8.8493      0.00000
    457       8.8713      0.00000
    458       8.9041      0.00000
    459       8.9153      0.00000
    460       8.9333      0.00000
    461       8.9379      0.00000
    462       8.9492      0.00000
    463       8.9598      0.00000
    464       8.9738      0.00000
    465       8.9937      0.00000
    466       9.0084      0.00000
    467       9.0256      0.00000
    468       9.0544      0.00000
    469       9.0847      0.00000
    470       9.1325      0.00000
    471       9.1510      0.00000
    472       9.1607      0.00000
    473       9.1794      0.00000
    474       9.2010      0.00000
    475       9.2150      0.00000
    476       9.2332      0.00000
    477       9.2562      0.00000
    478       9.2691      0.00000
    479       9.2803      0.00000
    480       9.2922      0.00000
    481       9.2992      0.00000
    482       9.3112      0.00000
    483       9.3197      0.00000
    484       9.3343      0.00000
    485       9.3608      0.00000
    486       9.3753      0.00000
    487       9.4027      0.00000
    488       9.4396      0.00000
    489       9.4430      0.00000
    490       9.4546      0.00000
    491       9.4591      0.00000
    492       9.4783      0.00000
    493       9.4872      0.00000
    494       9.4981      0.00000
    495       9.5091      0.00000
    496       9.5212      0.00000
    497       9.5273      0.00000
    498       9.5447      0.00000
    499       9.5824      0.00000
    500       9.5942      0.00000
    501       9.5988      0.00000
    502       9.6258      0.00000
    503       9.6330      0.00000
    504       9.6448      0.00000
    505       9.6567      0.00000
    506       9.6749      0.00000
    507       9.6782      0.00000
    508       9.7005      0.00000
    509       9.7048      0.00000
    510       9.7322      0.00000
    511       9.7447      0.00000
    512       9.7540      0.00000
    513       9.7654      0.00000
    514       9.7693      0.00000
    515       9.7937      0.00000
    516       9.8060      0.00000
    517       9.8156      0.00000
    518       9.8341      0.00000
    519       9.8457      0.00000
    520       9.8553      0.00000
    521       9.8814      0.00000
    522       9.8892      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3062      2.00000
      2     -36.2541      2.00000
      3     -36.2288      2.00000
      4     -36.1709      2.00000
      5     -36.1405      2.00000
      6     -36.1332      2.00000
      7     -36.1292      2.00000
      8     -36.0081      2.00000
      9     -35.9864      2.00000
     10     -35.9132      2.00000
     11     -35.8506      2.00000
     12     -35.8221      2.00000
     13     -35.8179      2.00000
     14     -35.8014      2.00000
     15     -35.7668      2.00000
     16     -35.7387      2.00000
     17     -35.7056      2.00000
     18     -35.7031      2.00000
     19     -35.6929      2.00000
     20     -35.6871      2.00000
     21     -35.6409      2.00000
     22     -35.5624      2.00000
     23     -35.5565      2.00000
     24     -35.5514      2.00000
     25     -35.5138      2.00000
     26     -35.5034      2.00000
     27     -35.4970      2.00000
     28     -35.4455      2.00000
     29     -35.4410      2.00000
     30     -35.4346      2.00000
     31     -19.2449      2.00000
     32     -18.6669      2.00000
     33     -18.5220      2.00000
     34     -18.4660      2.00000
     35     -18.3893      2.00000
     36     -18.3324      2.00000
     37     -18.3192      2.00000
     38     -18.2686      2.00000
     39     -18.2281      2.00000
     40     -18.1900      2.00000
     41     -18.1210      2.00000
     42     -18.0957      2.00000
     43     -18.0590      2.00000
     44     -18.0363      2.00000
     45     -18.0090      2.00000
     46     -17.9986      2.00000
     47     -17.9748      2.00000
     48     -17.9082      2.00000
     49     -17.8563      2.00000
     50     -17.6349      2.00000
     51     -17.6151      2.00000
     52     -17.5382      2.00000
     53     -17.4807      2.00000
     54     -17.4662      2.00000
     55     -17.4553      2.00000
     56     -17.4322      2.00000
     57     -17.3891      2.00000
     58     -17.3663      2.00000
     59     -17.3353      2.00000
     60     -17.3237      2.00000
     61     -17.3154      2.00000
     62     -17.3010      2.00000
     63     -17.2860      2.00000
     64     -17.2573      2.00000
     65     -17.2403      2.00000
     66     -17.2178      2.00000
     67     -17.2057      2.00000
     68     -17.1906      2.00000
     69     -17.1869      2.00000
     70     -17.1726      2.00000
     71     -17.1648      2.00000
     72     -17.1505      2.00000
     73     -17.1229      2.00000
     74     -17.1080      2.00000
     75     -17.0957      2.00000
     76     -17.0924      2.00000
     77     -17.0781      2.00000
     78     -17.0650      2.00000
     79     -17.0594      2.00000
     80     -17.0455      2.00000
     81     -17.0363      2.00000
     82     -17.0214      2.00000
     83     -17.0192      2.00000
     84     -17.0132      2.00000
     85     -16.9870      2.00000
     86     -16.9781      2.00000
     87     -16.9760      2.00000
     88     -16.9583      2.00000
     89     -16.9531      2.00000
     90     -16.9387      2.00000
     91     -16.9342      2.00000
     92     -16.9248      2.00000
     93     -16.9126      2.00000
     94     -16.8909      2.00000
     95     -16.8880      2.00000
     96     -16.8804      2.00000
     97     -16.8700      2.00000
     98     -16.8555      2.00000
     99     -16.8539      2.00000
    100     -16.8403      2.00000
    101     -16.8242      2.00000
    102     -16.8173      2.00000
    103     -16.8097      2.00000
    104     -16.7999      2.00000
    105     -16.7909      2.00000
    106     -16.7796      2.00000
    107     -16.7678      2.00000
    108     -16.7658      2.00000
    109     -16.7508      2.00000
    110     -16.7419      2.00000
    111     -16.7400      2.00000
    112     -16.7264      2.00000
    113     -16.7166      2.00000
    114     -16.7073      2.00000
    115     -16.7019      2.00000
    116     -16.6989      2.00000
    117     -16.6888      2.00000
    118     -16.6770      2.00000
    119     -16.6631      2.00000
    120     -16.6387      2.00000
    121     -16.6296      2.00000
    122     -16.6212      2.00000
    123     -16.6043      2.00000
    124     -16.5892      2.00000
    125     -16.5884      2.00000
    126     -16.5820      2.00000
    127     -16.5760      2.00000
    128     -16.5608      2.00000
    129     -16.5495      2.00000
    130     -16.5471      2.00000
    131     -16.5349      2.00000
    132     -16.4983      2.00000
    133     -16.4742      2.00000
    134     -16.4488      2.00000
    135     -16.4367      2.00000
    136     -16.4109      2.00000
    137     -16.3972      2.00000
    138     -16.3697      2.00000
    139     -16.3465      2.00000
    140     -15.7521      2.00000
    141     -15.6894      2.00000
    142     -15.6555      2.00000
    143     -15.6192      2.00000
    144     -15.5449      2.00000
    145     -15.5011      2.00000
    146     -15.4803      2.00000
    147     -15.4620      2.00000
    148     -15.4358      2.00000
    149     -15.4069      2.00000
    150     -15.3791      2.00000
    151     -15.3709      2.00000
    152     -15.3638      2.00000
    153     -15.3493      2.00000
    154     -15.3331      2.00000
    155     -15.3092      2.00000
    156     -15.2975      2.00000
    157     -15.2865      2.00000
    158     -15.2463      2.00000
    159     -15.2310      2.00000
    160     -15.2178      2.00000
    161     -15.2087      2.00000
    162     -15.1937      2.00000
    163     -15.1861      2.00000
    164     -15.1780      2.00000
    165     -15.1750      2.00000
    166     -15.1627      2.00000
    167     -15.1452      2.00000
    168     -15.1361      2.00000
    169     -15.1172      2.00000
    170     -15.0938      2.00000
    171     -15.0758      2.00000
    172     -15.0747      2.00000
    173     -15.0525      2.00000
    174     -15.0445      2.00000
    175     -15.0356      2.00000
    176     -15.0168      2.00000
    177     -15.0070      2.00000
    178     -14.9861      2.00000
    179     -14.9773      2.00000
    180     -14.9596      2.00000
    181     -14.9333      2.00000
    182     -14.9212      2.00000
    183     -14.9168      2.00000
    184     -14.8971      2.00000
    185     -14.8865      2.00000
    186     -14.8688      2.00000
    187     -14.8564      2.00000
    188     -14.8451      2.00000
    189     -14.8266      2.00000
    190     -14.7967      2.00000
    191     -14.7734      2.00000
    192     -14.7602      2.00000
    193     -14.7432      2.00000
    194     -14.7205      2.00000
    195     -14.7122      2.00000
    196     -14.5763      2.00000
    197     -14.5259      2.00000
    198     -14.4604      2.00000
    199      -7.0394      2.00000
    200      -5.4249      2.00000
    201      -5.3064      2.00000
    202      -5.2194      2.00000
    203      -5.0999      2.00000
    204      -5.0692      2.00000
    205      -5.0055      2.00000
    206      -4.9776      2.00000
    207      -4.9631      2.00000
    208      -4.9295      2.00000
    209      -4.8829      2.00000
    210      -4.8031      2.00000
    211      -4.7934      2.00000
    212      -4.7508      2.00000
    213      -4.7024      2.00000
    214      -4.6785      2.00000
    215      -4.6617      2.00000
    216      -4.6050      2.00000
    217      -4.5380      2.00000
    218      -3.7710      2.00000
    219      -3.4255      2.00000
    220      -3.3962      2.00000
    221      -3.2748      2.00000
    222      -3.1974      2.00000
    223      -3.1380      2.00000
    224      -3.1123      2.00000
    225      -3.0960      2.00000
    226      -3.0751      2.00000
    227      -3.0550      2.00000
    228      -3.0130      2.00000
    229      -2.9853      2.00000
    230      -2.9636      2.00000
    231      -2.9583      2.00000
    232      -2.9288      2.00000
    233      -2.9282      2.00000
    234      -2.9017      2.00000
    235      -2.8604      2.00000
    236      -2.8084      2.00000
    237      -2.7900      2.00000
    238      -2.7770      2.00000
    239      -2.7740      2.00000
    240      -2.7571      2.00000
    241      -2.7367      2.00000
    242      -2.7305      2.00000
    243      -2.7198      2.00000
    244      -2.7009      2.00000
    245      -2.6849      2.00000
    246      -2.6694      2.00000
    247      -2.6535      2.00000
    248      -2.6356      2.00000
    249      -2.6286      2.00000
    250      -2.5907      2.00000
    251      -2.5897      2.00000
    252      -2.5752      2.00000
    253      -2.5619      2.00000
    254      -2.5382      2.00000
    255      -2.5152      2.00000
    256      -2.4940      2.00000
    257      -2.4831      2.00000
    258      -2.4565      2.00000
    259      -2.4451      2.00000
    260      -2.4012      2.00000
    261      -2.3827      2.00000
    262      -2.3713      2.00000
    263      -2.3449      2.00000
    264      -2.3340      2.00000
    265      -2.2825      2.00000
    266      -2.2687      2.00000
    267      -2.2392      2.00000
    268      -2.2210      2.00000
    269      -2.1999      2.00000
    270      -2.1765      2.00000
    271      -2.1737      2.00000
    272      -2.1438      2.00000
    273      -2.1190      2.00000
    274      -2.0897      2.00000
    275      -2.0505      2.00000
    276      -1.9709      2.00000
    277      -1.7618      2.00000
    278      -1.6530      2.00000
    279      -1.2019      2.00000
    280      -1.1406      2.00000
    281      -1.0787      2.00000
    282      -1.0615      2.00000
    283      -0.9810      2.00000
    284      -0.9760      2.00000
    285      -0.9493      2.00000
    286      -0.8619      2.00000
    287      -0.8410      2.00000
    288      -0.8252      2.00000
    289      -0.7952      2.00000
    290      -0.7781      2.00000
    291      -0.7508      2.00000
    292      -0.7366      2.00000
    293      -0.7233      2.00000
    294      -0.7054      2.00000
    295      -0.6927      2.00000
    296      -0.6730      2.00000
    297      -0.6554      2.00000
    298      -0.6413      2.00000
    299      -0.6125      2.00000
    300      -0.6064      2.00000
    301      -0.5972      2.00000
    302      -0.5635      2.00000
    303      -0.5496      2.00000
    304      -0.5397      2.00000
    305      -0.5034      2.00000
    306      -0.4908      2.00000
    307      -0.4684      2.00000
    308      -0.4572      2.00000
    309      -0.4385      2.00000
    310      -0.4238      2.00000
    311      -0.3940      2.00000
    312      -0.3702      2.00000
    313      -0.3636      2.00000
    314      -0.3571      2.00000
    315      -0.3445      2.00000
    316      -0.3330      2.00000
    317      -0.3049      2.00000
    318      -0.2997      2.00000
    319      -0.2909      2.00000
    320      -0.2840      2.00000
    321      -0.2600      2.00000
    322      -0.2359      2.00000
    323      -0.2263      2.00000
    324      -0.2242      2.00000
    325      -0.2120      2.00000
    326      -0.1957      2.00000
    327      -0.1758      2.00000
    328      -0.1514      2.00000
    329      -0.1480      2.00000
    330      -0.1278      2.00000
    331      -0.1185      2.00000
    332      -0.1095      2.00000
    333      -0.0723      2.00000
    334      -0.0617      2.00000
    335      -0.0459      2.00000
    336      -0.0055      2.00000
    337       0.0117      2.00000
    338       0.0153      2.00000
    339       0.0417      2.00000
    340       0.0474      2.00000
    341       0.0645      2.00000
    342       0.0875      2.00000
    343       0.0977      2.00000
    344       0.1211      2.00000
    345       0.1578      2.00000
    346       0.1735      2.00000
    347       0.2004      2.00000
    348       0.2207      2.00000
    349       0.2321      2.00000
    350       0.2433      2.00000
    351       0.2561      2.00000
    352       0.2818      2.00000
    353       0.3043      2.00000
    354       0.3337      2.00000
    355       0.3455      2.00000
    356       0.3756      2.00000
    357       0.4133      2.00000
    358       0.4247      2.00000
    359       0.4589      2.00000
    360       0.4731      2.00000
    361       0.4893      2.00000
    362       0.5295      2.00000
    363       0.5501      2.00000
    364       0.5652      2.00000
    365       0.6460      2.00000
    366       0.6792      2.00000
    367       0.6978      2.00000
    368       0.7182      2.00000
    369       0.7296      2.00000
    370       0.7941      2.00000
    371       0.8603      2.00000
    372       0.8933      2.00000
    373       0.9422      2.00000
    374       0.9701      2.00000
    375       0.9934      2.00000
    376       1.0300      2.00000
    377       1.0665      2.00000
    378       1.0862      2.00000
    379       1.1019      2.00000
    380       1.1120      2.00000
    381       1.1282      2.00000
    382       1.1552      2.00000
    383       1.1615      2.00000
    384       1.1638      2.00000
    385       1.2118      2.00000
    386       1.2231      2.00000
    387       1.2353      2.00000
    388       1.2503      2.00000
    389       1.2521      2.00000
    390       1.2625      2.00000
    391       1.2881      2.00000
    392       1.2917      2.00000
    393       1.3064      2.00000
    394       1.3153      2.00000
    395       1.3354      2.00000
    396       1.3538      2.00000
    397       1.3656      2.00000
    398       1.3928      2.00000
    399       1.3984      2.00000
    400       1.4167      2.00000
    401       1.4313      2.00000
    402       1.4408      2.00000
    403       1.4591      2.00000
    404       1.4717      2.00000
    405       1.4746      2.00000
    406       1.4893      2.00000
    407       1.4981      2.00000
    408       1.5101      2.00000
    409       1.5149      2.00000
    410       1.5394      2.00000
    411       1.5551      2.00000
    412       1.5693      2.00000
    413       1.5923      2.00000
    414       1.6020      2.00000
    415       1.6174      2.00000
    416       1.6239      2.00000
    417       1.6437      2.00000
    418       1.6538      2.00000
    419       1.6905      2.00000
    420       1.7068      2.00000
    421       1.7178      2.00000
    422       1.7381      2.00000
    423       1.7645      2.00000
    424       1.7786      2.00000
    425       1.7912      2.00000
    426       1.8102      2.00000
    427       1.8350      2.00000
    428       1.8801      2.00000
    429       1.9312      2.00000
    430       1.9604      2.00000
    431       1.9933      2.00000
    432       2.0422      2.00000
    433       7.1931      0.00000
    434       7.9244      0.00000
    435       7.9807      0.00000
    436       8.0746      0.00000
    437       8.1050      0.00000
    438       8.1782      0.00000
    439       8.2448      0.00000
    440       8.2945      0.00000
    441       8.3780      0.00000
    442       8.4568      0.00000
    443       8.4751      0.00000
    444       8.5011      0.00000
    445       8.5429      0.00000
    446       8.5657      0.00000
    447       8.5935      0.00000
    448       8.6017      0.00000
    449       8.6476      0.00000
    450       8.6868      0.00000
    451       8.7066      0.00000
    452       8.7293      0.00000
    453       8.7570      0.00000
    454       8.7980      0.00000
    455       8.8182      0.00000
    456       8.8302      0.00000
    457       8.8608      0.00000
    458       8.8786      0.00000
    459       8.9010      0.00000
    460       8.9094      0.00000
    461       8.9400      0.00000
    462       8.9752      0.00000
    463       8.9984      0.00000
    464       9.0123      0.00000
    465       9.0236      0.00000
    466       9.0314      0.00000
    467       9.0840      0.00000
    468       9.0912      0.00000
    469       9.1138      0.00000
    470       9.1286      0.00000
    471       9.1483      0.00000
    472       9.1672      0.00000
    473       9.1808      0.00000
    474       9.1958      0.00000
    475       9.2005      0.00000
    476       9.2170      0.00000
    477       9.2258      0.00000
    478       9.2572      0.00000
    479       9.2638      0.00000
    480       9.2718      0.00000
    481       9.2910      0.00000
    482       9.3126      0.00000
    483       9.3187      0.00000
    484       9.3357      0.00000
    485       9.3612      0.00000
    486       9.3688      0.00000
    487       9.3842      0.00000
    488       9.3981      0.00000
    489       9.4021      0.00000
    490       9.4104      0.00000
    491       9.4177      0.00000
    492       9.4420      0.00000
    493       9.4589      0.00000
    494       9.4678      0.00000
    495       9.4863      0.00000
    496       9.5165      0.00000
    497       9.5236      0.00000
    498       9.5405      0.00000
    499       9.5452      0.00000
    500       9.5627      0.00000
    501       9.5737      0.00000
    502       9.5926      0.00000
    503       9.6039      0.00000
    504       9.6095      0.00000
    505       9.6147      0.00000
    506       9.6438      0.00000
    507       9.6491      0.00000
    508       9.6705      0.00000
    509       9.6798      0.00000
    510       9.6889      0.00000
    511       9.6985      0.00000
    512       9.7119      0.00000
    513       9.7266      0.00000
    514       9.7293      0.00000
    515       9.7658      0.00000
    516       9.7745      0.00000
    517       9.7988      0.00000
    518       9.8184      0.00000
    519       9.8255      0.00000
    520       9.8320      0.00000
    521       9.8477      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3062      2.00000
      2     -36.2541      2.00000
      3     -36.2288      2.00000
      4     -36.1709      2.00000
      5     -36.1405      2.00000
      6     -36.1332      2.00000
      7     -36.1292      2.00000
      8     -36.0081      2.00000
      9     -35.9864      2.00000
     10     -35.9132      2.00000
     11     -35.8506      2.00000
     12     -35.8221      2.00000
     13     -35.8180      2.00000
     14     -35.8014      2.00000
     15     -35.7668      2.00000
     16     -35.7387      2.00000
     17     -35.7056      2.00000
     18     -35.7031      2.00000
     19     -35.6929      2.00000
     20     -35.6871      2.00000
     21     -35.6409      2.00000
     22     -35.5624      2.00000
     23     -35.5565      2.00000
     24     -35.5514      2.00000
     25     -35.5138      2.00000
     26     -35.5034      2.00000
     27     -35.4970      2.00000
     28     -35.4455      2.00000
     29     -35.4410      2.00000
     30     -35.4346      2.00000
     31     -19.2439      2.00000
     32     -18.6605      2.00000
     33     -18.5517      2.00000
     34     -18.4458      2.00000
     35     -18.3755      2.00000
     36     -18.3429      2.00000
     37     -18.3354      2.00000
     38     -18.2524      2.00000
     39     -18.2288      2.00000
     40     -18.1920      2.00000
     41     -18.1284      2.00000
     42     -18.0959      2.00000
     43     -18.0501      2.00000
     44     -18.0303      2.00000
     45     -18.0103      2.00000
     46     -17.9951      2.00000
     47     -17.9780      2.00000
     48     -17.9198      2.00000
     49     -17.8512      2.00000
     50     -17.6247      2.00000
     51     -17.6103      2.00000
     52     -17.5444      2.00000
     53     -17.4748      2.00000
     54     -17.4670      2.00000
     55     -17.4436      2.00000
     56     -17.4313      2.00000
     57     -17.3918      2.00000
     58     -17.3804      2.00000
     59     -17.3427      2.00000
     60     -17.3233      2.00000
     61     -17.3158      2.00000
     62     -17.3082      2.00000
     63     -17.2725      2.00000
     64     -17.2577      2.00000
     65     -17.2446      2.00000
     66     -17.2224      2.00000
     67     -17.2037      2.00000
     68     -17.1983      2.00000
     69     -17.1907      2.00000
     70     -17.1834      2.00000
     71     -17.1666      2.00000
     72     -17.1331      2.00000
     73     -17.1165      2.00000
     74     -17.1005      2.00000
     75     -17.0943      2.00000
     76     -17.0889      2.00000
     77     -17.0778      2.00000
     78     -17.0675      2.00000
     79     -17.0600      2.00000
     80     -17.0517      2.00000
     81     -17.0389      2.00000
     82     -17.0221      2.00000
     83     -17.0110      2.00000
     84     -17.0085      2.00000
     85     -16.9906      2.00000
     86     -16.9825      2.00000
     87     -16.9779      2.00000
     88     -16.9696      2.00000
     89     -16.9569      2.00000
     90     -16.9531      2.00000
     91     -16.9362      2.00000
     92     -16.9264      2.00000
     93     -16.9020      2.00000
     94     -16.8853      2.00000
     95     -16.8804      2.00000
     96     -16.8777      2.00000
     97     -16.8666      2.00000
     98     -16.8572      2.00000
     99     -16.8453      2.00000
    100     -16.8364      2.00000
    101     -16.8272      2.00000
    102     -16.8148      2.00000
    103     -16.8048      2.00000
    104     -16.8004      2.00000
    105     -16.7917      2.00000
    106     -16.7833      2.00000
    107     -16.7778      2.00000
    108     -16.7641      2.00000
    109     -16.7551      2.00000
    110     -16.7529      2.00000
    111     -16.7427      2.00000
    112     -16.7345      2.00000
    113     -16.7124      2.00000
    114     -16.7054      2.00000
    115     -16.7037      2.00000
    116     -16.6989      2.00000
    117     -16.6870      2.00000
    118     -16.6692      2.00000
    119     -16.6607      2.00000
    120     -16.6366      2.00000
    121     -16.6281      2.00000
    122     -16.6216      2.00000
    123     -16.6041      2.00000
    124     -16.5914      2.00000
    125     -16.5849      2.00000
    126     -16.5808      2.00000
    127     -16.5746      2.00000
    128     -16.5595      2.00000
    129     -16.5515      2.00000
    130     -16.5458      2.00000
    131     -16.5329      2.00000
    132     -16.4976      2.00000
    133     -16.4753      2.00000
    134     -16.4518      2.00000
    135     -16.4376      2.00000
    136     -16.4075      2.00000
    137     -16.3973      2.00000
    138     -16.3738      2.00000
    139     -16.3437      2.00000
    140     -15.7348      2.00000
    141     -15.6925      2.00000
    142     -15.6383      2.00000
    143     -15.6296      2.00000
    144     -15.5472      2.00000
    145     -15.5058      2.00000
    146     -15.4988      2.00000
    147     -15.4559      2.00000
    148     -15.4272      2.00000
    149     -15.4053      2.00000
    150     -15.3878      2.00000
    151     -15.3775      2.00000
    152     -15.3663      2.00000
    153     -15.3492      2.00000
    154     -15.3308      2.00000
    155     -15.3185      2.00000
    156     -15.2944      2.00000
    157     -15.2804      2.00000
    158     -15.2483      2.00000
    159     -15.2388      2.00000
    160     -15.2168      2.00000
    161     -15.2002      2.00000
    162     -15.1924      2.00000
    163     -15.1829      2.00000
    164     -15.1809      2.00000
    165     -15.1729      2.00000
    166     -15.1581      2.00000
    167     -15.1503      2.00000
    168     -15.1370      2.00000
    169     -15.1121      2.00000
    170     -15.0998      2.00000
    171     -15.0878      2.00000
    172     -15.0701      2.00000
    173     -15.0534      2.00000
    174     -15.0456      2.00000
    175     -15.0317      2.00000
    176     -15.0083      2.00000
    177     -14.9996      2.00000
    178     -14.9889      2.00000
    179     -14.9756      2.00000
    180     -14.9571      2.00000
    181     -14.9371      2.00000
    182     -14.9242      2.00000
    183     -14.9116      2.00000
    184     -14.8991      2.00000
    185     -14.8933      2.00000
    186     -14.8667      2.00000
    187     -14.8562      2.00000
    188     -14.8422      2.00000
    189     -14.8327      2.00000
    190     -14.7914      2.00000
    191     -14.7702      2.00000
    192     -14.7631      2.00000
    193     -14.7452      2.00000
    194     -14.7206      2.00000
    195     -14.7121      2.00000
    196     -14.5769      2.00000
    197     -14.5257      2.00000
    198     -14.4604      2.00000
    199      -7.0391      2.00000
    200      -5.4014      2.00000
    201      -5.2951      2.00000
    202      -5.2637      2.00000
    203      -5.1074      2.00000
    204      -5.0625      2.00000
    205      -5.0098      2.00000
    206      -4.9662      2.00000
    207      -4.9511      2.00000
    208      -4.9368      2.00000
    209      -4.8857      2.00000
    210      -4.8018      2.00000
    211      -4.7930      2.00000
    212      -4.7485      2.00000
    213      -4.6991      2.00000
    214      -4.6770      2.00000
    215      -4.6644      2.00000
    216      -4.6078      2.00000
    217      -4.5383      2.00000
    218      -3.6964      2.00000
    219      -3.4958      2.00000
    220      -3.3826      2.00000
    221      -3.2692      2.00000
    222      -3.2406      2.00000
    223      -3.1399      2.00000
    224      -3.1256      2.00000
    225      -3.0947      2.00000
    226      -3.0654      2.00000
    227      -3.0464      2.00000
    228      -3.0126      2.00000
    229      -2.9906      2.00000
    230      -2.9726      2.00000
    231      -2.9676      2.00000
    232      -2.9603      2.00000
    233      -2.9112      2.00000
    234      -2.8933      2.00000
    235      -2.8769      2.00000
    236      -2.8028      2.00000
    237      -2.7975      2.00000
    238      -2.7851      2.00000
    239      -2.7506      2.00000
    240      -2.7438      2.00000
    241      -2.7274      2.00000
    242      -2.7193      2.00000
    243      -2.7137      2.00000
    244      -2.7019      2.00000
    245      -2.6938      2.00000
    246      -2.6815      2.00000
    247      -2.6606      2.00000
    248      -2.6465      2.00000
    249      -2.6202      2.00000
    250      -2.6062      2.00000
    251      -2.5922      2.00000
    252      -2.5591      2.00000
    253      -2.5497      2.00000
    254      -2.5439      2.00000
    255      -2.5158      2.00000
    256      -2.4970      2.00000
    257      -2.4781      2.00000
    258      -2.4543      2.00000
    259      -2.4427      2.00000
    260      -2.3961      2.00000
    261      -2.3899      2.00000
    262      -2.3763      2.00000
    263      -2.3390      2.00000
    264      -2.3322      2.00000
    265      -2.2948      2.00000
    266      -2.2710      2.00000
    267      -2.2270      2.00000
    268      -2.2156      2.00000
    269      -2.1920      2.00000
    270      -2.1804      2.00000
    271      -2.1600      2.00000
    272      -2.1366      2.00000
    273      -2.1196      2.00000
    274      -2.0911      2.00000
    275      -2.0509      2.00000
    276      -1.9709      2.00000
    277      -1.7445      2.00000
    278      -1.6526      2.00000
    279      -1.1986      2.00000
    280      -1.1511      2.00000
    281      -1.0840      2.00000
    282      -1.0652      2.00000
    283      -0.9924      2.00000
    284      -0.9535      2.00000
    285      -0.9352      2.00000
    286      -0.8936      2.00000
    287      -0.8516      2.00000
    288      -0.8223      2.00000
    289      -0.7956      2.00000
    290      -0.7779      2.00000
    291      -0.7458      2.00000
    292      -0.7298      2.00000
    293      -0.7209      2.00000
    294      -0.7105      2.00000
    295      -0.6836      2.00000
    296      -0.6636      2.00000
    297      -0.6491      2.00000
    298      -0.6412      2.00000
    299      -0.6272      2.00000
    300      -0.6147      2.00000
    301      -0.5864      2.00000
    302      -0.5623      2.00000
    303      -0.5386      2.00000
    304      -0.5352      2.00000
    305      -0.5328      2.00000
    306      -0.4878      2.00000
    307      -0.4757      2.00000
    308      -0.4601      2.00000
    309      -0.4456      2.00000
    310      -0.4280      2.00000
    311      -0.3938      2.00000
    312      -0.3892      2.00000
    313      -0.3698      2.00000
    314      -0.3556      2.00000
    315      -0.3396      2.00000
    316      -0.3200      2.00000
    317      -0.3111      2.00000
    318      -0.2968      2.00000
    319      -0.2873      2.00000
    320      -0.2679      2.00000
    321      -0.2628      2.00000
    322      -0.2342      2.00000
    323      -0.2325      2.00000
    324      -0.2233      2.00000
    325      -0.2076      2.00000
    326      -0.2016      2.00000
    327      -0.1715      2.00000
    328      -0.1553      2.00000
    329      -0.1417      2.00000
    330      -0.1309      2.00000
    331      -0.1133      2.00000
    332      -0.0985      2.00000
    333      -0.0704      2.00000
    334      -0.0590      2.00000
    335      -0.0285      2.00000
    336      -0.0104      2.00000
    337      -0.0023      2.00000
    338       0.0130      2.00000
    339       0.0356      2.00000
    340       0.0508      2.00000
    341       0.0648      2.00000
    342       0.0755      2.00000
    343       0.0905      2.00000
    344       0.1367      2.00000
    345       0.1655      2.00000
    346       0.1706      2.00000
    347       0.1924      2.00000
    348       0.2141      2.00000
    349       0.2283      2.00000
    350       0.2521      2.00000
    351       0.2549      2.00000
    352       0.2826      2.00000
    353       0.3065      2.00000
    354       0.3329      2.00000
    355       0.3406      2.00000
    356       0.3842      2.00000
    357       0.4061      2.00000
    358       0.4259      2.00000
    359       0.4510      2.00000
    360       0.4796      2.00000
    361       0.4876      2.00000
    362       0.5183      2.00000
    363       0.5510      2.00000
    364       0.5657      2.00000
    365       0.6424      2.00000
    366       0.6785      2.00000
    367       0.6953      2.00000
    368       0.7214      2.00000
    369       0.7308      2.00000
    370       0.7930      2.00000
    371       0.8784      2.00000
    372       0.9150      2.00000
    373       0.9469      2.00000
    374       0.9718      2.00000
    375       1.0117      2.00000
    376       1.0368      2.00000
    377       1.0618      2.00000
    378       1.0858      2.00000
    379       1.0905      2.00000
    380       1.1059      2.00000
    381       1.1125      2.00000
    382       1.1467      2.00000
    383       1.1656      2.00000
    384       1.1947      2.00000
    385       1.2010      2.00000
    386       1.2059      2.00000
    387       1.2356      2.00000
    388       1.2416      2.00000
    389       1.2550      2.00000
    390       1.2632      2.00000
    391       1.2760      2.00000
    392       1.2939      2.00000
    393       1.3120      2.00000
    394       1.3307      2.00000
    395       1.3471      2.00000
    396       1.3522      2.00000
    397       1.3683      2.00000
    398       1.3834      2.00000
    399       1.4051      2.00000
    400       1.4185      2.00000
    401       1.4363      2.00000
    402       1.4424      2.00000
    403       1.4454      2.00000
    404       1.4621      2.00000
    405       1.4739      2.00000
    406       1.4918      2.00000
    407       1.4955      2.00000
    408       1.5013      2.00000
    409       1.5153      2.00000
    410       1.5240      2.00000
    411       1.5562      2.00000
    412       1.5759      2.00000
    413       1.5908      2.00000
    414       1.6083      2.00000
    415       1.6158      2.00000
    416       1.6218      2.00000
    417       1.6383      2.00000
    418       1.6698      2.00000
    419       1.6876      2.00000
    420       1.7103      2.00000
    421       1.7232      2.00000
    422       1.7381      2.00000
    423       1.7558      2.00000
    424       1.7828      2.00000
    425       1.7993      2.00000
    426       1.8111      2.00000
    427       1.8331      2.00000
    428       1.8794      2.00000
    429       1.9303      2.00000
    430       1.9611      2.00000
    431       1.9938      2.00000
    432       2.0408      2.00000
    433       7.2006      0.00000
    434       7.8674      0.00000
    435       7.9925      0.00000
    436       8.0867      0.00000
    437       8.1111      0.00000
    438       8.1519      0.00000
    439       8.2802      0.00000
    440       8.2873      0.00000
    441       8.3834      0.00000
    442       8.4570      0.00000
    443       8.4671      0.00000
    444       8.4888      0.00000
    445       8.5234      0.00000
    446       8.5745      0.00000
    447       8.6168      0.00000
    448       8.6225      0.00000
    449       8.6595      0.00000
    450       8.6861      0.00000
    451       8.7327      0.00000
    452       8.7493      0.00000
    453       8.7637      0.00000
    454       8.7866      0.00000
    455       8.8164      0.00000
    456       8.8365      0.00000
    457       8.8702      0.00000
    458       8.8863      0.00000
    459       8.9118      0.00000
    460       8.9258      0.00000
    461       8.9368      0.00000
    462       8.9580      0.00000
    463       8.9843      0.00000
    464       9.0106      0.00000
    465       9.0238      0.00000
    466       9.0322      0.00000
    467       9.0593      0.00000
    468       9.0945      0.00000
    469       9.1045      0.00000
    470       9.1351      0.00000
    471       9.1423      0.00000
    472       9.1535      0.00000
    473       9.1654      0.00000
    474       9.1890      0.00000
    475       9.1912      0.00000
    476       9.2102      0.00000
    477       9.2223      0.00000
    478       9.2355      0.00000
    479       9.2650      0.00000
    480       9.2775      0.00000
    481       9.2962      0.00000
    482       9.3061      0.00000
    483       9.3239      0.00000
    484       9.3464      0.00000
    485       9.3519      0.00000
    486       9.3547      0.00000
    487       9.3707      0.00000
    488       9.3812      0.00000
    489       9.4054      0.00000
    490       9.4204      0.00000
    491       9.4305      0.00000
    492       9.4433      0.00000
    493       9.4599      0.00000
    494       9.4826      0.00000
    495       9.5032      0.00000
    496       9.5211      0.00000
    497       9.5267      0.00000
    498       9.5362      0.00000
    499       9.5443      0.00000
    500       9.5564      0.00000
    501       9.5752      0.00000
    502       9.5867      0.00000
    503       9.5982      0.00000
    504       9.6069      0.00000
    505       9.6213      0.00000
    506       9.6336      0.00000
    507       9.6502      0.00000
    508       9.6658      0.00000
    509       9.6719      0.00000
    510       9.6881      0.00000
    511       9.6910      0.00000
    512       9.7178      0.00000
    513       9.7337      0.00000
    514       9.7406      0.00000
    515       9.7433      0.00000
    516       9.7709      0.00000
    517       9.8153      0.00000
    518       9.8169      0.00000
    519       9.8318      0.00000
    520       9.8389      0.00000
    521       9.8614      0.00000
    522       9.8681      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3062      2.00000
      2     -36.2541      2.00000
      3     -36.2288      2.00000
      4     -36.1709      2.00000
      5     -36.1405      2.00000
      6     -36.1332      2.00000
      7     -36.1292      2.00000
      8     -36.0081      2.00000
      9     -35.9864      2.00000
     10     -35.9132      2.00000
     11     -35.8506      2.00000
     12     -35.8221      2.00000
     13     -35.8180      2.00000
     14     -35.8014      2.00000
     15     -35.7668      2.00000
     16     -35.7387      2.00000
     17     -35.7056      2.00000
     18     -35.7031      2.00000
     19     -35.6929      2.00000
     20     -35.6871      2.00000
     21     -35.6409      2.00000
     22     -35.5624      2.00000
     23     -35.5565      2.00000
     24     -35.5514      2.00000
     25     -35.5138      2.00000
     26     -35.5034      2.00000
     27     -35.4970      2.00000
     28     -35.4455      2.00000
     29     -35.4410      2.00000
     30     -35.4346      2.00000
     31     -19.2420      2.00000
     32     -18.6530      2.00000
     33     -18.5590      2.00000
     34     -18.4487      2.00000
     35     -18.3938      2.00000
     36     -18.3425      2.00000
     37     -18.3025      2.00000
     38     -18.2735      2.00000
     39     -18.2150      2.00000
     40     -18.2048      2.00000
     41     -18.1324      2.00000
     42     -18.0945      2.00000
     43     -18.0379      2.00000
     44     -18.0323      2.00000
     45     -18.0156      2.00000
     46     -18.0042      2.00000
     47     -17.9800      2.00000
     48     -17.9151      2.00000
     49     -17.8515      2.00000
     50     -17.6440      2.00000
     51     -17.5894      2.00000
     52     -17.5014      2.00000
     53     -17.4733      2.00000
     54     -17.4702      2.00000
     55     -17.4550      2.00000
     56     -17.4438      2.00000
     57     -17.3894      2.00000
     58     -17.3738      2.00000
     59     -17.3476      2.00000
     60     -17.3295      2.00000
     61     -17.3230      2.00000
     62     -17.3026      2.00000
     63     -17.2869      2.00000
     64     -17.2504      2.00000
     65     -17.2332      2.00000
     66     -17.2181      2.00000
     67     -17.2093      2.00000
     68     -17.1932      2.00000
     69     -17.1884      2.00000
     70     -17.1701      2.00000
     71     -17.1656      2.00000
     72     -17.1560      2.00000
     73     -17.1316      2.00000
     74     -17.1246      2.00000
     75     -17.0990      2.00000
     76     -17.0899      2.00000
     77     -17.0714      2.00000
     78     -17.0615      2.00000
     79     -17.0585      2.00000
     80     -17.0392      2.00000
     81     -17.0315      2.00000
     82     -17.0196      2.00000
     83     -17.0175      2.00000
     84     -16.9950      2.00000
     85     -16.9867      2.00000
     86     -16.9780      2.00000
     87     -16.9749      2.00000
     88     -16.9675      2.00000
     89     -16.9506      2.00000
     90     -16.9469      2.00000
     91     -16.9380      2.00000
     92     -16.9213      2.00000
     93     -16.9171      2.00000
     94     -16.9104      2.00000
     95     -16.8847      2.00000
     96     -16.8770      2.00000
     97     -16.8670      2.00000
     98     -16.8562      2.00000
     99     -16.8451      2.00000
    100     -16.8359      2.00000
    101     -16.8329      2.00000
    102     -16.8156      2.00000
    103     -16.8090      2.00000
    104     -16.7972      2.00000
    105     -16.7844      2.00000
    106     -16.7804      2.00000
    107     -16.7728      2.00000
    108     -16.7682      2.00000
    109     -16.7513      2.00000
    110     -16.7486      2.00000
    111     -16.7384      2.00000
    112     -16.7331      2.00000
    113     -16.7159      2.00000
    114     -16.7073      2.00000
    115     -16.7042      2.00000
    116     -16.6952      2.00000
    117     -16.6812      2.00000
    118     -16.6728      2.00000
    119     -16.6639      2.00000
    120     -16.6414      2.00000
    121     -16.6268      2.00000
    122     -16.6228      2.00000
    123     -16.6043      2.00000
    124     -16.5937      2.00000
    125     -16.5894      2.00000
    126     -16.5811      2.00000
    127     -16.5737      2.00000
    128     -16.5599      2.00000
    129     -16.5492      2.00000
    130     -16.5474      2.00000
    131     -16.5339      2.00000
    132     -16.4969      2.00000
    133     -16.4749      2.00000
    134     -16.4483      2.00000
    135     -16.4367      2.00000
    136     -16.4075      2.00000
    137     -16.3994      2.00000
    138     -16.3721      2.00000
    139     -16.3447      2.00000
    140     -15.7520      2.00000
    141     -15.6832      2.00000
    142     -15.6484      2.00000
    143     -15.6022      2.00000
    144     -15.5500      2.00000
    145     -15.4973      2.00000
    146     -15.4899      2.00000
    147     -15.4554      2.00000
    148     -15.4506      2.00000
    149     -15.4094      2.00000
    150     -15.3935      2.00000
    151     -15.3822      2.00000
    152     -15.3458      2.00000
    153     -15.3388      2.00000
    154     -15.3256      2.00000
    155     -15.3170      2.00000
    156     -15.3069      2.00000
    157     -15.2811      2.00000
    158     -15.2466      2.00000
    159     -15.2335      2.00000
    160     -15.2147      2.00000
    161     -15.2110      2.00000
    162     -15.1972      2.00000
    163     -15.1884      2.00000
    164     -15.1738      2.00000
    165     -15.1725      2.00000
    166     -15.1637      2.00000
    167     -15.1512      2.00000
    168     -15.1328      2.00000
    169     -15.1066      2.00000
    170     -15.0945      2.00000
    171     -15.0855      2.00000
    172     -15.0781      2.00000
    173     -15.0497      2.00000
    174     -15.0468      2.00000
    175     -15.0383      2.00000
    176     -15.0087      2.00000
    177     -15.0014      2.00000
    178     -14.9887      2.00000
    179     -14.9771      2.00000
    180     -14.9565      2.00000
    181     -14.9375      2.00000
    182     -14.9230      2.00000
    183     -14.9120      2.00000
    184     -14.8949      2.00000
    185     -14.8887      2.00000
    186     -14.8698      2.00000
    187     -14.8564      2.00000
    188     -14.8431      2.00000
    189     -14.8289      2.00000
    190     -14.7957      2.00000
    191     -14.7719      2.00000
    192     -14.7610      2.00000
    193     -14.7494      2.00000
    194     -14.7224      2.00000
    195     -14.7137      2.00000
    196     -14.5768      2.00000
    197     -14.5255      2.00000
    198     -14.4607      2.00000
    199      -7.0391      2.00000
    200      -5.4111      2.00000
    201      -5.3208      2.00000
    202      -5.2167      2.00000
    203      -5.1048      2.00000
    204      -5.0667      2.00000
    205      -4.9968      2.00000
    206      -4.9753      2.00000
    207      -4.9629      2.00000
    208      -4.9328      2.00000
    209      -4.8839      2.00000
    210      -4.8010      2.00000
    211      -4.7897      2.00000
    212      -4.7544      2.00000
    213      -4.7053      2.00000
    214      -4.6782      2.00000
    215      -4.6606      2.00000
    216      -4.6035      2.00000
    217      -4.5384      2.00000
    218      -3.6756      2.00000
    219      -3.4957      2.00000
    220      -3.3776      2.00000
    221      -3.2535      2.00000
    222      -3.2340      2.00000
    223      -3.1345      2.00000
    224      -3.1180      2.00000
    225      -3.0852      2.00000
    226      -3.0683      2.00000
    227      -3.0440      2.00000
    228      -3.0118      2.00000
    229      -2.9882      2.00000
    230      -2.9708      2.00000
    231      -2.9628      2.00000
    232      -2.9453      2.00000
    233      -2.9263      2.00000
    234      -2.8948      2.00000
    235      -2.8715      2.00000
    236      -2.8457      2.00000
    237      -2.8011      2.00000
    238      -2.7861      2.00000
    239      -2.7647      2.00000
    240      -2.7434      2.00000
    241      -2.7366      2.00000
    242      -2.7347      2.00000
    243      -2.7200      2.00000
    244      -2.7108      2.00000
    245      -2.6859      2.00000
    246      -2.6675      2.00000
    247      -2.6570      2.00000
    248      -2.6296      2.00000
    249      -2.6264      2.00000
    250      -2.6004      2.00000
    251      -2.5908      2.00000
    252      -2.5617      2.00000
    253      -2.5561      2.00000
    254      -2.5504      2.00000
    255      -2.5145      2.00000
    256      -2.4984      2.00000
    257      -2.4766      2.00000
    258      -2.4427      2.00000
    259      -2.4227      2.00000
    260      -2.4076      2.00000
    261      -2.3945      2.00000
    262      -2.3828      2.00000
    263      -2.3463      2.00000
    264      -2.3326      2.00000
    265      -2.2937      2.00000
    266      -2.2722      2.00000
    267      -2.2589      2.00000
    268      -2.2258      2.00000
    269      -2.2070      2.00000
    270      -2.1789      2.00000
    271      -2.1728      2.00000
    272      -2.1442      2.00000
    273      -2.1186      2.00000
    274      -2.0866      2.00000
    275      -2.0378      2.00000
    276      -1.9736      2.00000
    277      -1.7727      2.00000
    278      -1.6542      2.00000
    279      -1.2152      2.00000
    280      -1.1310      2.00000
    281      -1.0512      2.00000
    282      -1.0489      2.00000
    283      -0.9995      2.00000
    284      -0.9659      2.00000
    285      -0.9474      2.00000
    286      -0.8701      2.00000
    287      -0.8516      2.00000
    288      -0.8080      2.00000
    289      -0.7971      2.00000
    290      -0.7792      2.00000
    291      -0.7615      2.00000
    292      -0.7365      2.00000
    293      -0.7155      2.00000
    294      -0.7033      2.00000
    295      -0.6975      2.00000
    296      -0.6781      2.00000
    297      -0.6643      2.00000
    298      -0.6315      2.00000
    299      -0.6234      2.00000
    300      -0.6183      2.00000
    301      -0.6068      2.00000
    302      -0.5597      2.00000
    303      -0.5469      2.00000
    304      -0.5349      2.00000
    305      -0.5202      2.00000
    306      -0.4914      2.00000
    307      -0.4613      2.00000
    308      -0.4476      2.00000
    309      -0.4365      2.00000
    310      -0.4252      2.00000
    311      -0.3851      2.00000
    312      -0.3747      2.00000
    313      -0.3647      2.00000
    314      -0.3471      2.00000
    315      -0.3410      2.00000
    316      -0.3135      2.00000
    317      -0.3070      2.00000
    318      -0.2996      2.00000
    319      -0.2863      2.00000
    320      -0.2782      2.00000
    321      -0.2665      2.00000
    322      -0.2344      2.00000
    323      -0.2260      2.00000
    324      -0.2133      2.00000
    325      -0.2069      2.00000
    326      -0.1954      2.00000
    327      -0.1785      2.00000
    328      -0.1594      2.00000
    329      -0.1387      2.00000
    330      -0.1293      2.00000
    331      -0.1159      2.00000
    332      -0.1129      2.00000
    333      -0.0864      2.00000
    334      -0.0629      2.00000
    335      -0.0402      2.00000
    336      -0.0061      2.00000
    337       0.0038      2.00000
    338       0.0175      2.00000
    339       0.0486      2.00000
    340       0.0555      2.00000
    341       0.0688      2.00000
    342       0.0878      2.00000
    343       0.0997      2.00000
    344       0.1290      2.00000
    345       0.1541      2.00000
    346       0.1801      2.00000
    347       0.2059      2.00000
    348       0.2157      2.00000
    349       0.2196      2.00000
    350       0.2461      2.00000
    351       0.2575      2.00000
    352       0.2824      2.00000
    353       0.3041      2.00000
    354       0.3368      2.00000
    355       0.3461      2.00000
    356       0.3827      2.00000
    357       0.4098      2.00000
    358       0.4173      2.00000
    359       0.4482      2.00000
    360       0.4769      2.00000
    361       0.4955      2.00000
    362       0.5264      2.00000
    363       0.5479      2.00000
    364       0.5611      2.00000
    365       0.6441      2.00000
    366       0.6755      2.00000
    367       0.6966      2.00000
    368       0.7104      2.00000
    369       0.7218      2.00000
    370       0.8626      2.00000
    371       0.8780      2.00000
    372       0.9093      2.00000
    373       0.9462      2.00000
    374       0.9863      2.00000
    375       1.0089      2.00000
    376       1.0173      2.00000
    377       1.0581      2.00000
    378       1.0689      2.00000
    379       1.0759      2.00000
    380       1.1155      2.00000
    381       1.1191      2.00000
    382       1.1272      2.00000
    383       1.1700      2.00000
    384       1.1792      2.00000
    385       1.2100      2.00000
    386       1.2188      2.00000
    387       1.2283      2.00000
    388       1.2415      2.00000
    389       1.2502      2.00000
    390       1.2657      2.00000
    391       1.2784      2.00000
    392       1.2890      2.00000
    393       1.3084      2.00000
    394       1.3319      2.00000
    395       1.3482      2.00000
    396       1.3608      2.00000
    397       1.3699      2.00000
    398       1.3918      2.00000
    399       1.4066      2.00000
    400       1.4074      2.00000
    401       1.4167      2.00000
    402       1.4327      2.00000
    403       1.4375      2.00000
    404       1.4580      2.00000
    405       1.4765      2.00000
    406       1.4827      2.00000
    407       1.4985      2.00000
    408       1.5090      2.00000
    409       1.5247      2.00000
    410       1.5457      2.00000
    411       1.5549      2.00000
    412       1.5699      2.00000
    413       1.5993      2.00000
    414       1.6040      2.00000
    415       1.6153      2.00000
    416       1.6176      2.00000
    417       1.6528      2.00000
    418       1.6560      2.00000
    419       1.6907      2.00000
    420       1.7086      2.00000
    421       1.7173      2.00000
    422       1.7341      2.00000
    423       1.7623      2.00000
    424       1.7790      2.00000
    425       1.7986      2.00000
    426       1.8103      2.00000
    427       1.8355      2.00000
    428       1.8791      2.00000
    429       1.9316      2.00000
    430       1.9636      2.00000
    431       1.9923      2.00000
    432       2.0403      2.00000
    433       7.1441      0.00000
    434       7.9341      0.00000
    435       7.9643      0.00000
    436       8.0672      0.00000
    437       8.1015      0.00000
    438       8.1475      0.00000
    439       8.2878      0.00000
    440       8.3137      0.00000
    441       8.3921      0.00000
    442       8.4681      0.00000
    443       8.4915      0.00000
    444       8.5115      0.00000
    445       8.5500      0.00000
    446       8.5742      0.00000
    447       8.5924      0.00000
    448       8.6148      0.00000
    449       8.6478      0.00000
    450       8.6709      0.00000
    451       8.6796      0.00000
    452       8.7295      0.00000
    453       8.7452      0.00000
    454       8.7992      0.00000
    455       8.8233      0.00000
    456       8.8344      0.00000
    457       8.8609      0.00000
    458       8.8775      0.00000
    459       8.9011      0.00000
    460       8.9352      0.00000
    461       8.9587      0.00000
    462       8.9776      0.00000
    463       9.0043      0.00000
    464       9.0056      0.00000
    465       9.0192      0.00000
    466       9.0455      0.00000
    467       9.0574      0.00000
    468       9.0968      0.00000
    469       9.1027      0.00000
    470       9.1170      0.00000
    471       9.1401      0.00000
    472       9.1609      0.00000
    473       9.1785      0.00000
    474       9.1972      0.00000
    475       9.2119      0.00000
    476       9.2237      0.00000
    477       9.2243      0.00000
    478       9.2413      0.00000
    479       9.2499      0.00000
    480       9.2679      0.00000
    481       9.2823      0.00000
    482       9.2947      0.00000
    483       9.3274      0.00000
    484       9.3346      0.00000
    485       9.3510      0.00000
    486       9.3622      0.00000
    487       9.3664      0.00000
    488       9.3858      0.00000
    489       9.3979      0.00000
    490       9.4206      0.00000
    491       9.4216      0.00000
    492       9.4338      0.00000
    493       9.4703      0.00000
    494       9.4747      0.00000
    495       9.4972      0.00000
    496       9.5123      0.00000
    497       9.5290      0.00000
    498       9.5444      0.00000
    499       9.5582      0.00000
    500       9.5614      0.00000
    501       9.5788      0.00000
    502       9.5806      0.00000
    503       9.6009      0.00000
    504       9.6146      0.00000
    505       9.6229      0.00000
    506       9.6365      0.00000
    507       9.6566      0.00000
    508       9.6693      0.00000
    509       9.6897      0.00000
    510       9.7024      0.00000
    511       9.7076      0.00000
    512       9.7168      0.00000
    513       9.7258      0.00000
    514       9.7547      0.00000
    515       9.7643      0.00000
    516       9.7813      0.00000
    517       9.7975      0.00000
    518       9.8194      0.00000
    519       9.8331      0.00000
    520       9.8424      0.00000
    521       9.8574      0.00000
    522       9.8712      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16928.39459-16786.36890-15842.60504    41.60570   -13.48795   -49.71892
  Hartree  5570.49019  5633.30799  6096.22952    18.51191     3.00234   -22.04423
  E(xc)   -4053.73343 -4053.14665 -4048.85342     0.18196    -0.22386    -0.11228
  Local   -1919.60792 -2103.12591 -3455.94158   -50.83362    -0.71751    65.20021
  n-local -2183.56704 -2182.82557 -2199.79487     1.36039     0.94291    -0.44995
  augment  1164.25593  1162.82708  1165.49969    -0.79152     0.58803     0.50229
  Kinetic 15137.89792 15113.79901 15071.96448   -14.58673     9.13189     6.26471
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.75545   -51.62947   -49.59774    -4.55191    -0.76415    -0.35816
  in kB     -47.67664   -50.48706   -48.50030    -4.45119    -0.74724    -0.35024
  external pressure =      -48.89 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.377E+01 0.976E+02   -.113E+03 0.580E+01 -.124E+03   0.178E+02 -.957E+01 0.266E+02   -.120E-03 -.462E-04 0.242E-03
   0.999E+02 -.102E+01 0.106E+03   -.120E+03 0.845E+01 -.132E+03   0.204E+02 -.744E+01 0.264E+02   0.225E-03 -.330E-04 0.751E-03
   0.105E+03 0.377E+01 0.893E+02   -.123E+03 0.628E+01 -.115E+03   0.177E+02 -.100E+02 0.256E+02   0.381E-03 0.626E-04 -.176E-02
   -.893E+02 0.253E+01 -.962E+02   0.106E+03 -.139E+02 0.123E+03   -.163E+02 0.114E+02 -.264E+02   0.130E-03 0.587E-04 0.608E-03
   -.108E+03 -.152E+01 -.104E+03   0.127E+03 -.765E+01 0.131E+03   -.188E+02 0.916E+01 -.275E+02   0.430E-03 -.480E-03 -.144E-02
   -.888E+02 -.189E+01 -.104E+03   0.106E+03 -.865E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.105E-03 -.104E-03 0.403E-03
   -.501E+02 0.790E+02 0.975E+02   0.509E+02 -.989E+02 -.124E+03   -.854E+00 0.199E+02 0.266E+02   0.754E-04 -.362E-04 0.241E-03
   -.584E+02 0.807E+02 0.105E+03   0.626E+02 -.102E+03 -.132E+03   -.422E+01 0.208E+02 0.268E+02   0.709E-04 0.210E-04 0.760E-03
   -.579E+02 0.896E+02 0.854E+02   0.583E+02 -.110E+03 -.110E+03   -.408E+00 0.204E+02 0.250E+02   -.550E-03 0.438E-03 -.186E-02
   0.427E+02 -.731E+02 -.920E+02   -.412E+02 0.927E+02 0.118E+03   -.154E+01 -.196E+02 -.264E+02   -.504E-03 -.191E-03 0.389E-03
   0.660E+02 -.851E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.274E+02   0.367E-03 0.443E-03 -.130E-02
   0.452E+02 -.754E+02 -.103E+03   -.445E+02 0.951E+02 0.131E+03   -.632E+00 -.197E+02 -.274E+02   0.898E-05 -.746E-04 0.401E-03
   -.420E+02 -.821E+02 0.982E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.397E-04 0.273E-04 0.246E-03
   -.403E+02 -.840E+02 0.102E+03   0.576E+02 0.939E+02 -.129E+03   -.173E+02 -.988E+01 0.274E+02   -.687E-04 -.804E-03 0.596E-03
   -.453E+02 -.897E+02 0.985E+02   0.624E+02 0.993E+02 -.124E+03   -.172E+02 -.960E+01 0.259E+02   -.222E-03 -.967E-03 -.205E-02
   0.388E+02 0.720E+02 -.107E+03   -.557E+02 -.796E+02 0.134E+03   0.169E+02 0.757E+01 -.276E+02   -.238E-04 -.410E-03 0.823E-03
   0.505E+02 0.788E+02 -.974E+02   -.680E+02 -.879E+02 0.125E+03   0.175E+02 0.908E+01 -.276E+02   -.476E-03 -.408E-03 -.119E-02
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.133E+03   0.173E+02 0.901E+01 -.278E+02   0.854E-04 0.327E-03 0.528E-03
   -.913E+02 -.529E+01 0.997E+02   0.109E+03 -.376E+01 -.127E+03   -.174E+02 0.903E+01 0.273E+02   -.241E-03 -.374E-03 0.492E-03
   -.962E+02 -.330E+01 0.104E+03   0.112E+03 -.676E+01 -.132E+03   -.162E+02 0.101E+02 0.287E+02   0.421E-03 0.390E-03 -.287E-03
   -.927E+02 -.186E+01 0.993E+02   0.110E+03 -.775E+01 -.126E+03   -.171E+02 0.961E+01 0.263E+02   -.366E-03 -.292E-03 0.653E-03
   0.851E+02 -.371E+00 -.104E+03   -.101E+03 0.110E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.311E-04 -.327E-03 0.377E-03
   0.870E+02 -.668E+01 -.869E+02   -.102E+03 0.180E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   0.384E-03 -.156E-03 -.260E-03
   0.849E+02 0.446E+01 -.105E+03   -.101E+03 0.573E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   0.239E-03 -.150E-03 0.523E-03
   0.526E+02 -.789E+02 0.994E+02   -.530E+02 0.990E+02 -.127E+03   0.429E+00 -.201E+02 0.272E+02   0.249E-03 -.222E-04 0.592E-03
   0.586E+02 -.764E+02 0.103E+03   -.580E+02 0.958E+02 -.132E+03   -.673E+00 -.194E+02 0.283E+02   -.307E-03 0.172E-04 -.583E-03
   0.503E+02 -.792E+02 0.996E+02   -.504E+02 0.988E+02 -.126E+03   0.535E-01 -.196E+02 0.266E+02   0.328E-03 -.134E-03 0.589E-03
   -.439E+02 0.750E+02 -.104E+03   0.425E+02 -.943E+02 0.131E+03   0.138E+01 0.193E+02 -.272E+02   0.102E-03 -.373E-04 0.568E-03
   -.434E+02 0.805E+02 -.820E+02   0.402E+02 -.996E+02 0.108E+03   0.325E+01 0.191E+02 -.260E+02   -.367E-03 -.402E-04 -.252E-03
   -.471E+02 0.754E+02 -.104E+03   0.463E+02 -.951E+02 0.132E+03   0.898E+00 0.198E+02 -.282E+02   -.198E-03 0.133E-03 0.732E-03
   0.412E+02 0.842E+02 0.998E+02   -.579E+02 -.961E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   -.360E-03 -.337E-04 0.470E-03
   0.489E+02 0.754E+02 0.103E+03   -.656E+02 -.867E+02 -.129E+03   0.167E+02 0.112E+02 0.259E+02   -.311E-03 -.303E-02 -.244E-03
   0.453E+02 0.816E+02 0.959E+02   -.625E+02 -.917E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   -.149E-04 0.314E-03 0.755E-03
   -.440E+02 -.755E+02 -.103E+03   0.616E+02 0.845E+02 0.130E+03   -.176E+02 -.903E+01 -.270E+02   -.173E-03 0.258E-03 0.456E-03
   -.502E+02 -.675E+02 -.952E+02   0.678E+02 0.761E+02 0.121E+03   -.176E+02 -.858E+01 -.254E+02   -.144E-03 -.871E-03 -.828E-03
   -.420E+02 -.805E+02 -.103E+03   0.597E+02 0.903E+02 0.131E+03   -.177E+02 -.984E+01 -.279E+02   -.106E-03 0.246E-03 0.358E-03
   -.654E+02 -.239E+02 -.421E+01   0.912E+02 0.430E+02 0.454E+01   -.257E+02 -.191E+02 -.323E+00   -.384E-03 -.174E-03 0.453E-03
   -.741E+02 -.243E+02 -.602E+00   0.100E+03 0.439E+02 0.167E+01   -.259E+02 -.196E+02 -.105E+01   -.280E-03 -.196E-03 0.682E-03
   -.652E+02 -.245E+02 -.326E+01   0.912E+02 0.434E+02 0.378E+01   -.260E+02 -.189E+02 -.515E+00   -.125E-02 -.732E-03 -.755E-03
   0.631E+02 0.250E+02 0.196E+01   -.889E+02 -.438E+02 -.225E+01   0.259E+02 0.189E+02 0.291E+00   -.821E-03 -.397E-03 0.944E-03
   0.738E+02 0.236E+02 0.630E+01   -.981E+02 -.445E+02 -.694E+01   0.243E+02 0.209E+02 0.647E+00   0.345E-03 -.293E-03 -.171E-02
   0.636E+02 0.234E+02 -.970E+00   -.893E+02 -.425E+02 0.102E+01   0.257E+02 0.192E+02 -.487E-01   -.535E-03 -.301E-03 0.711E-03
   0.524E+02 -.412E+02 -.414E+01   -.818E+02 0.540E+02 0.425E+01   0.295E+02 -.128E+02 -.104E+00   0.382E-03 -.197E-03 0.387E-03
   0.543E+02 -.325E+02 0.182E+00   -.838E+02 0.457E+02 -.339E+00   0.295E+02 -.133E+02 0.166E+00   0.107E-03 -.197E-03 0.573E-03
   0.514E+02 -.467E+02 -.837E+00   -.807E+02 0.597E+02 0.141E+01   0.293E+02 -.131E+02 -.580E+00   0.115E-02 -.772E-03 -.963E-03
   -.519E+02 0.476E+02 0.933E+00   0.810E+02 -.603E+02 -.143E+01   -.291E+02 0.127E+02 0.491E+00   0.485E-03 -.376E-03 0.101E-02
   -.575E+02 0.210E+02 0.807E+01   0.882E+02 -.312E+02 -.866E+01   -.308E+02 0.102E+02 0.598E+00   -.537E-03 -.153E-02 -.133E-02
   -.526E+02 0.430E+02 -.104E+01   0.820E+02 -.557E+02 0.943E+00   -.295E+02 0.127E+02 0.102E+00   0.521E-03 -.153E-03 0.834E-03
   0.110E+02 0.663E+02 0.348E+00   -.729E+01 -.982E+02 -.591E+00   -.373E+01 0.318E+02 0.244E+00   -.605E-04 0.339E-03 0.427E-03
   -.421E+00 0.669E+02 0.975E+01   0.528E+01 -.987E+02 -.100E+02   -.483E+01 0.318E+02 0.239E+00   0.970E-03 0.458E-03 0.154E-03
   0.103E+02 0.694E+02 -.365E-01   -.666E+01 -.101E+03 0.127E+00   -.363E+01 0.318E+02 -.941E-01   0.516E-04 0.108E-02 -.889E-03
   -.878E+01 -.701E+02 -.839E+01   0.528E+01 0.102E+03 0.910E+01   0.351E+01 -.320E+02 -.716E+00   -.693E-04 0.703E-03 0.946E-03
   0.403E+01 -.640E+02 0.104E+01   -.104E+02 0.956E+02 -.111E+01   0.643E+01 -.316E+02 0.770E-01   0.659E-03 0.196E-03 -.165E-02
   -.104E+02 -.663E+02 -.405E+01   0.659E+01 0.982E+02 0.445E+01   0.379E+01 -.319E+02 -.393E+00   -.159E-03 0.596E-03 0.788E-03
   -.859E+02 0.128E+02 0.141E+01   0.114E+03 0.202E+01 -.235E+01   -.285E+02 -.148E+02 0.942E+00   0.150E-03 -.309E-04 0.362E-03
   -.827E+02 0.342E+01 0.276E+02   0.111E+03 0.121E+02 -.314E+02   -.279E+02 -.155E+02 0.379E+01   0.271E-03 0.790E-04 0.253E-03
   -.873E+02 0.141E+02 0.238E-01   0.116E+03 0.862E+00 -.647E+00   -.285E+02 -.149E+02 0.636E+00   0.520E-03 0.965E-04 -.478E-03
   0.849E+02 -.144E+02 -.159E+01   -.113E+03 -.391E+00 0.103E+01   0.286E+02 0.148E+02 0.563E+00   0.324E-03 -.284E-05 0.970E-03
   0.640E+02 0.666E+01 -.124E+02   -.901E+02 -.233E+02 0.143E+02   0.261E+02 0.167E+02 -.190E+01   0.660E-03 -.247E-03 -.193E-02
   0.854E+02 -.133E+02 0.489E+00   -.114E+03 -.147E+01 -.851E+00   0.284E+02 0.148E+02 0.368E+00   0.238E-03 0.496E-04 0.897E-03
   0.324E+02 -.803E+02 0.269E+01   -.595E+02 0.975E+02 -.377E+01   0.270E+02 -.172E+02 0.108E+01   -.156E-03 0.203E-03 0.386E-03
   0.370E+02 -.730E+02 0.126E+02   -.644E+02 0.899E+02 -.156E+02   0.273E+02 -.169E+02 0.294E+01   -.123E-03 0.198E-03 0.240E-03
   0.325E+02 -.842E+02 0.268E+01   -.596E+02 0.102E+03 -.359E+01   0.272E+02 -.175E+02 0.931E+00   -.575E-03 0.419E-03 -.260E-03
   -.339E+02 0.840E+02 -.935E+00   0.611E+02 -.102E+03 0.292E+00   -.272E+02 0.176E+02 0.656E+00   -.358E-03 0.273E-03 0.110E-02
   -.497E+02 0.567E+02 -.200E+01   0.776E+02 -.706E+02 0.332E+01   -.278E+02 0.139E+02 -.134E+01   -.180E-04 0.503E-03 -.199E-02
   -.314E+02 0.807E+02 -.237E+01   0.585E+02 -.980E+02 0.233E+01   -.270E+02 0.173E+02 0.452E-01   -.215E-03 0.142E-03 0.813E-03
   0.551E+02 0.677E+02 -.382E+01   -.565E+02 -.997E+02 0.355E+01   0.144E+01 0.321E+02 0.279E+00   -.588E-04 -.123E-03 0.364E-03
   0.674E+02 0.731E+02 -.170E+01   -.702E+02 -.105E+03 0.188E+01   0.273E+01 0.323E+02 -.147E+00   -.495E-03 -.712E-03 0.873E-03
   0.551E+02 0.660E+02 -.258E+01   -.566E+02 -.982E+02 0.285E+01   0.149E+01 0.322E+02 -.246E+00   -.110E-03 -.584E-03 -.101E-03
   -.527E+02 -.668E+02 0.982E+01   0.541E+02 0.986E+02 -.121E+02   -.142E+01 -.319E+02 0.226E+01   -.139E-03 -.400E-03 0.108E-02
   -.423E+02 -.605E+02 0.142E+02   0.420E+02 0.918E+02 -.158E+02   0.272E+00 -.314E+02 0.160E+01   -.472E-03 -.991E-03 -.242E-02
   -.546E+02 -.683E+02 0.317E+01   0.560E+02 0.100E+03 -.400E+01   -.140E+01 -.321E+02 0.831E+00   0.422E-04 -.261E-03 0.785E-03
   -.128E+00 0.251E+00 0.284E+02   0.213E+00 0.670E-01 -.613E+02   -.857E-01 -.319E+00 0.329E+02   0.142E-04 -.879E-04 0.746E-03
   -.180E+02 -.425E+02 0.143E+02   0.277E+02 0.649E+02 -.355E+02   -.972E+01 -.223E+02 0.210E+02   0.103E-02 0.218E-02 -.356E-02
   0.153E+01 0.258E+01 0.431E+02   -.171E+01 -.257E+01 -.760E+02   0.178E+00 -.659E-02 0.330E+02   0.578E-04 0.135E-03 -.648E-03
   0.613E+00 -.890E+00 0.247E+02   -.245E+00 0.206E+01 -.575E+02   -.374E+00 -.118E+01 0.328E+02   -.824E-04 -.187E-03 0.109E-02
   0.232E+02 0.497E+02 -.644E+01   -.387E+02 -.870E+02 -.119E+01   0.155E+02 0.374E+02 0.755E+01   0.180E-02 0.268E-02 -.905E-03
   0.952E-01 0.411E+00 0.317E+02   -.149E+00 -.312E+00 -.646E+02   0.539E-01 -.972E-01 0.329E+02   0.118E-04 0.786E-05 0.127E-02
   0.106E+03 0.448E+02 -.156E+01   -.104E+03 -.457E+02 0.159E+01   -.192E+01 0.827E+00 -.271E-01   -.211E-03 0.199E-03 0.914E-03
   0.989E+02 0.398E+02 0.311E+01   -.967E+02 -.402E+02 -.335E+01   -.222E+01 0.322E+00 0.226E+00   -.504E-03 -.807E-03 0.606E-03
   0.110E+03 0.479E+02 0.128E+02   -.108E+03 -.487E+02 -.120E+02   -.185E+01 0.772E+00 -.707E+00   0.113E-03 0.102E-02 -.139E-02
   -.108E+03 -.474E+02 -.430E+01   0.106E+03 0.482E+02 0.389E+01   0.197E+01 -.780E+00 0.404E+00   -.189E-03 0.233E-03 0.190E-02
   -.108E+03 -.565E+02 0.364E+01   0.106E+03 0.556E+02 -.321E+01   0.263E+01 0.849E+00 -.426E+00   -.695E-03 -.489E-03 -.325E-02
   -.108E+03 -.481E+02 0.962E+01   0.106E+03 0.488E+02 -.912E+01   0.198E+01 -.771E+00 -.501E+00   -.415E-03 -.163E-03 0.155E-02
   -.955E+02 0.700E+02 0.725E-01   0.952E+02 -.678E+02 -.414E-01   0.325E+00 -.212E+01 -.310E-01   -.111E-03 -.516E-03 0.991E-03
   -.912E+02 0.562E+02 0.570E+00   0.909E+02 -.545E+02 -.151E+01   0.240E+00 -.177E+01 0.922E+00   0.229E-03 0.125E-03 0.669E-04
   -.960E+02 0.749E+02 0.164E+02   0.959E+02 -.729E+02 -.156E+02   0.104E+00 -.205E+01 -.699E+00   -.931E-03 -.548E-03 -.135E-02
   0.889E+02 -.746E+02 -.364E+01   -.887E+02 0.724E+02 0.331E+01   -.209E+00 0.213E+01 0.328E+00   -.277E-03 -.599E-03 0.189E-02
   0.123E+03 -.581E+02 0.366E+01   -.120E+03 0.560E+02 -.338E+01   -.315E+01 0.217E+01 -.274E+00   0.251E-03 0.173E-03 -.333E-02
   0.954E+02 -.695E+02 0.701E+01   -.951E+02 0.674E+02 -.651E+01   -.315E+00 0.210E+01 -.492E+00   0.261E-03 -.302E-03 0.164E-02
   -.110E+02 -.118E+03 0.122E+01   0.936E+01 0.116E+03 -.113E+01   0.162E+01 0.134E+01 -.828E-01   0.329E-03 0.111E-03 0.105E-02
   0.107E+02 -.105E+03 -.329E+00   -.116E+02 0.104E+03 -.419E+00   0.849E+00 0.145E+01 0.735E+00   -.168E-03 0.166E-03 0.260E-04
   -.910E+01 -.118E+03 0.187E+02   0.745E+01 0.117E+03 -.180E+02   0.164E+01 0.118E+01 -.711E+00   0.863E-03 -.558E-03 -.131E-02
   0.150E+02 0.113E+03 -.976E+01   -.133E+02 -.112E+03 0.921E+01   -.174E+01 -.129E+01 0.551E+00   0.313E-03 -.139E-03 0.205E-02
   -.324E+02 0.124E+03 0.416E+01   0.317E+02 -.120E+03 -.409E+01   0.684E+00 -.352E+01 -.564E-01   0.116E-04 0.457E-03 -.338E-02
   0.120E+02 0.118E+03 0.700E+01   -.103E+02 -.116E+03 -.651E+01   -.163E+01 -.131E+01 -.488E+00   0.204E-03 0.435E-03 0.163E-02
   0.107E+01 0.559E+01 -.620E+02   -.745E+00 -.563E+01 0.615E+02   -.323E+00 0.212E-01 0.463E+00   -.123E-04 0.133E-04 0.204E-02
   -.114E+02 0.292E+01 -.408E+02   0.111E+02 -.296E+01 0.415E+02   0.314E+00 0.182E-01 -.661E+00   0.105E-03 -.245E-03 -.330E-02
   0.157E+01 0.107E+01 -.531E+02   -.151E+01 -.105E+01 0.534E+02   -.542E-01 -.213E-01 -.353E+00   0.749E-04 -.468E-04 0.121E-02
   0.339E+01 0.153E+02 0.392E+02   -.331E+01 -.150E+02 -.399E+02   -.857E-01 -.330E+00 0.753E+00   -.844E-04 0.236E-03 0.210E-02
   0.213E+01 -.684E+01 0.639E+02   -.240E+01 0.683E+01 -.630E+02   0.256E+00 -.949E-03 -.840E+00   -.969E-04 -.129E-03 -.326E-02
   -.433E+00 -.372E+00 0.509E+02   0.450E+00 0.368E+00 -.509E+02   -.182E-01 0.521E-02 -.566E-01   -.120E-03 0.843E-04 0.118E-02
   0.470E+01 0.135E+01 -.641E+02   -.457E+01 -.135E+01 0.639E+02   -.136E+00 -.713E-02 0.212E+00   0.120E-04 0.962E-05 0.119E-02
   0.787E+01 -.177E+02 -.493E+02   -.818E+01 0.174E+02 0.488E+02   0.305E+00 0.252E+00 0.532E+00   -.349E-05 -.172E-03 -.152E-02
   0.196E+01 0.773E+00 -.418E+02   -.191E+01 -.762E+00 0.427E+02   -.390E-01 -.172E-01 -.915E+00   -.528E-04 -.553E-05 0.827E-03
   -.623E+01 0.269E+01 0.417E+02   0.618E+01 -.269E+01 -.422E+02   0.415E-01 -.284E-02 0.449E+00   -.881E-04 0.134E-03 0.127E-02
   -.154E+02 0.252E+02 0.451E+02   0.154E+02 -.249E+02 -.460E+02   0.532E-01 -.218E+00 0.902E+00   -.176E-04 0.378E-04 -.146E-02
   -.296E+01 -.177E+01 0.647E+02   0.287E+01 0.178E+01 -.640E+02   0.860E-01 -.108E-01 -.643E+00   0.923E-04 -.681E-04 0.393E-03
   0.102E+02 0.409E+02 -.575E+00   -.112E+02 -.402E+02 0.715E+00   0.100E+01 -.741E+00 -.141E+00   -.149E-04 -.493E-03 0.421E-03
   0.758E+01 0.313E+02 0.119E+02   -.872E+01 -.308E+02 -.118E+02   0.116E+01 -.549E+00 -.565E-01   0.650E-04 -.300E-03 0.292E-03
   0.868E+01 0.428E+02 -.203E+01   -.964E+01 -.419E+02 0.255E+01   0.974E+00 -.787E+00 -.509E+00   0.699E-04 -.771E-03 -.728E-03
   -.698E+01 -.434E+02 -.467E+00   0.798E+01 0.425E+02 0.371E+00   -.101E+01 0.869E+00 0.848E-01   0.333E-04 -.628E-03 0.896E-03
   -.203E+02 -.376E+02 -.153E+01   0.221E+02 0.365E+02 0.145E+01   -.177E+01 0.107E+01 0.106E+00   -.161E-03 -.277E-03 -.170E-02
   -.972E+01 -.415E+02 0.393E+00   0.108E+02 0.408E+02 -.100E-01   -.103E+01 0.779E+00 -.382E+00   -.692E-04 -.527E-03 0.685E-03
   -.408E+02 -.130E+02 -.351E+00   0.406E+02 0.117E+02 0.495E+00   0.165E+00 0.129E+01 -.141E+00   0.387E-03 0.290E-03 0.360E-03
   -.398E+02 -.111E+02 0.778E+01   0.397E+02 0.993E+01 -.809E+01   0.778E-01 0.115E+01 0.307E+00   0.273E-03 0.176E-03 0.302E-03
   -.420E+02 -.133E+02 -.206E+01   0.417E+02 0.121E+02 0.273E+01   0.268E+00 0.118E+01 -.657E+00   0.697E-03 0.562E-03 -.734E-03
   0.415E+02 0.145E+02 0.172E+01   -.413E+02 -.132E+02 -.173E+01   -.291E+00 -.127E+01 0.866E-03   0.407E-03 0.404E-03 0.935E-03
   0.495E+02 0.338E+01 0.125E+01   -.494E+02 -.128E+01 -.116E+01   -.975E-01 -.208E+01 -.674E-01   0.501E-03 -.142E-03 -.170E-02
   0.414E+02 0.122E+02 -.242E+00   -.413E+02 -.109E+02 0.569E+00   -.168E+00 -.129E+01 -.330E+00   0.447E-03 0.164E-03 0.705E-03
   0.316E+02 -.280E+02 -.214E+01   -.304E+02 0.285E+02 0.229E+01   -.114E+01 -.503E+00 -.150E+00   -.393E-03 0.267E-03 0.384E-03
   0.298E+02 -.234E+02 -.105E+01   -.292E+02 0.237E+02 0.424E+00   -.604E+00 -.322E+00 0.636E+00   -.255E-03 0.118E-03 0.278E-03
   0.318E+02 -.326E+02 0.298E+00   -.305E+02 0.330E+02 0.294E+00   -.120E+01 -.418E+00 -.591E+00   -.854E-03 0.253E-03 -.613E-03
   -.304E+02 0.287E+02 -.466E+00   0.291E+02 -.293E+02 0.375E+00   0.129E+01 0.579E+00 0.841E-01   -.390E-03 0.301E-03 0.934E-03
   -.211E+02 0.181E+02 0.941E+01   0.203E+02 -.193E+02 -.854E+01   0.750E+00 0.113E+01 -.852E+00   -.162E-03 -.460E-04 -.143E-02
   -.319E+02 0.290E+02 -.360E+00   0.307E+02 -.295E+02 0.815E+00   0.121E+01 0.484E+00 -.450E+00   -.370E-03 0.343E-03 0.655E-03
   0.106E+01 0.177E+01 -.760E+02   -.117E+01 -.204E+01 0.839E+02   0.978E-01 0.257E+00 -.783E+01   -.432E-05 -.842E-05 0.256E-03
   -.770E+01 -.178E+02 -.708E+02   0.903E+01 0.210E+02 0.781E+02   -.131E+01 -.309E+01 -.738E+01   0.925E-04 0.160E-03 -.559E-03
   -.141E+00 0.129E+00 -.755E+02   0.155E+00 -.148E+00 0.834E+02   -.137E-01 0.164E-01 -.785E+01   0.193E-05 -.400E-05 0.121E-03
   0.178E+00 0.673E+00 -.754E+02   -.204E+00 -.745E+00 0.833E+02   0.243E-01 0.685E-01 -.786E+01   0.422E-05 -.194E-04 0.141E-03
   -.123E+02 -.271E+02 0.523E+02   0.143E+02 0.320E+02 -.580E+02   -.191E+01 -.473E+01 0.573E+01   0.115E-03 0.202E-03 -.208E-03
   -.823E-01 0.588E+00 -.747E+02   0.104E+00 -.638E+00 0.825E+02   -.248E-01 0.451E-01 -.784E+01   0.619E-05 0.167E-05 0.141E-03
   0.159E+02 0.319E+02 -.525E+02   -.181E+02 -.369E+02 0.577E+02   0.228E+01 0.525E+01 -.523E+01   0.195E-04 0.374E-04 -.160E-03
 -----------------------------------------------------------------------------------------------
   -.196E+01 -.111E+02 -.120E+03   0.359E-12 0.213E-13 -.362E-12   0.196E+01 0.111E+02 0.120E+03   0.998E-03 -.619E-02 0.721E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84589      0.70611      0.42605         0.001990     -0.001922      0.005718
      2.68377      0.61575      7.41069         0.025376     -0.004117     -0.007034
      2.83929      0.68826     14.24098         0.016701     -0.002443      0.009416
      1.89276      7.54843      6.39052         0.012804     -0.008461     -0.001064
      2.03333      7.57340     13.26934         0.022886     -0.006205     -0.008492
      1.89008      7.55974     20.20724         0.006410     -0.002239      0.003187
      7.57236      2.12651      0.43891        -0.000946      0.003596      0.006168
      7.69954      2.08065      7.41989        -0.007161      0.014637     -0.002075
      7.51085      2.11783     14.26795        -0.023144      0.016171      0.009130
     -2.65041      6.12869      6.35728        -0.014977      0.010991      0.008297
     -2.85052      6.22388     13.24498        -0.003771     -0.001392     -0.015986
     -2.70876      6.14163     20.19517        -0.004722      0.004381      0.001555
      3.95495      5.47129      0.42143        -0.004119     -0.004325      0.004475
      3.96119      5.42575      7.33272        -0.017166     -0.046752     -0.003036
      3.93845      5.40599     14.23105        -0.010943     -0.038763     -0.008286
      0.84427      2.94339      6.42956        -0.008882     -0.018654      0.006592
      0.78245      2.71869     13.32641        -0.013376     -0.009631      0.019791
      0.83863      2.88970     20.21734        -0.001321      0.004581      0.009691
      1.94651      7.63027      3.89327        -0.009952     -0.010426     -0.004737
      1.90496      7.54577     10.77561         0.053350      0.008505     -0.005227
      1.93058      7.59444     17.70589        -0.004101     -0.005213     -0.001087
      2.93157      0.74368      2.92856        -0.000953     -0.005047      0.002731
      2.99448      0.74843      9.89075         0.032528     -0.015380     -0.008413
      2.89412      0.70563     16.74328         0.009483     -0.017982     -0.000516
     -2.71783      6.16706      3.85931         0.008445     -0.003202     -0.000806
     -2.70583      6.15989     10.75735        -0.030096      0.022042     -0.014683
     -2.73819      6.15117     17.69253         0.004345      0.000812     -0.001905
      7.47129      2.17075      2.93860         0.000431      0.000576      0.001882
      7.35982      2.20460      9.88998        -0.024744      0.002567     -0.006511
      7.45929      2.15771     16.76591         0.002038      0.009955     -0.001225
      0.84106      2.74617      3.92585        -0.008492     -0.001099      0.002963
      0.75796      2.55266     10.87305        -0.018594     -0.131112      0.031705
      0.82190      2.81267     17.71823        -0.005372     -0.000283      0.007243
      3.97157      5.42896      2.92368        -0.004342      0.004950      0.001054
      3.96223      5.45043      9.84176         0.007159     -0.014101     -0.002503
      3.95701      5.42330     16.73828        -0.010815      0.018711     -0.017005
     -0.82732      4.04005      1.69098         0.005409      0.007389      0.005168
     -0.83480      4.04252      8.68219         0.001174      0.000963      0.018248
     -0.84884      4.01905     15.50338         0.015903      0.023154      0.001891
      5.64496      4.26996      5.10672         0.007857      0.012257     -0.003200
      5.65328      4.22558     12.00566         0.008744     -0.006079     -0.001092
      5.62845      4.25329     18.94233         0.004919      0.009342     -0.000497
      1.72450      5.54804      1.68104        -0.011384      0.000217      0.002425
      1.72301      5.56936      8.59231        -0.007895      0.006404      0.010034
      1.71317      5.52631     15.49382        -0.030039      0.000946     -0.009336
      3.07450      2.75429      5.15585        -0.019274     -0.005280     -0.002111
      3.04106      2.70280     12.05426        -0.016856     -0.058220      0.015096
      3.07023      2.75709     18.94297        -0.011333      0.002818      0.004621
     -0.84753      7.01335      1.65915         0.002211     -0.010655      0.001448
     -0.85398      7.00345      8.59388         0.036078     -0.010371     -0.012988
     -0.87338      6.98263     15.47159         0.014148     -0.031614     -0.004996
      5.67504      1.31567      5.17510         0.003275     -0.020967      0.000238
      5.64397      1.25431     12.05847         0.024143     -0.005828      0.005131
      5.64450      1.28983     18.95916         0.002225     -0.013245      0.004999
      5.04136      1.05152      1.61898        -0.003558     -0.004184      0.003446
      4.98197      1.06060      8.42533         0.015191      0.003847     -0.012103
      5.02150      1.02092     15.44371         0.000455     -0.012323      0.011630
     -0.23799      7.28227      5.10957        -0.006839     -0.010253      0.010565
     -0.16784      7.19092     12.12517         0.029479     -0.006080     -0.014813
     -0.24407      7.25109     18.92387        -0.003286     -0.006534      0.007092
      6.16435      3.85286      1.62267         0.002399     -0.000982      0.005004
      6.17024      3.84237      8.45587        -0.004266      0.009364     -0.006728
      6.14295      3.85155     15.45480         0.003850      0.004648      0.020198
     -1.34474      4.43280      5.07542         0.001270     -0.002026      0.014521
     -1.37356      4.52619     12.10446         0.003764      0.020093     -0.022977
     -1.36483      4.44358     18.92918         0.003684     -0.000347      0.004011
      3.16365      3.42278      1.65524        -0.000901      0.003243      0.007637
      3.11974      3.41987      8.61356        -0.028898     -0.010199      0.026996
      3.14399      3.39510     15.49252        -0.004355      0.002321      0.027467
      1.62995      4.87406      5.04962        -0.008121     -0.002383      0.012289
      1.53057      4.73388     11.98952        -0.012487     -0.060455     -0.050195
      1.62702      4.87844     18.90919        -0.000871      0.006131      0.001340
      0.01440      0.01505      1.90579        -0.000489     -0.000581     -0.010461
      4.70939      8.14867      8.97263         0.015905      0.041800     -0.143165
      4.76815      8.27542     15.71997        -0.000363      0.001918      0.029337
      0.01506      0.00182      5.36945        -0.005305     -0.008162      0.016646
      9.54768      0.01629     12.11304         0.060405      0.078320     -0.087575
      0.00645      0.01016     19.16781        -0.000219      0.001075     -0.009885
      1.20494      2.08700      1.66924         0.001617     -0.002144      0.004629
      1.12004      2.00177      8.58369        -0.000290     -0.023812     -0.014343
      1.19731      2.06300     15.55865         0.006457     -0.015034      0.017596
      3.58328      6.21481      5.09031        -0.002261     -0.009582      0.002338
      3.50076      6.03087     12.05378         0.006024     -0.008347     -0.006648
      3.58410      6.20969     18.95345         0.002552     -0.001475      0.000189
      7.17297      0.01682      1.65849        -0.000588      0.001022      0.001168
      7.11037      0.02066      8.53729        -0.003402     -0.001159     -0.023251
      7.16258      0.00315     15.52513         0.007734      0.005501      0.004600
      2.39535      0.01885      5.08735        -0.003096     -0.000997      0.003588
      2.64042     -0.01237     12.04016         0.010956      0.008790      0.002463
      2.39998      0.00701     18.95680         0.000857      0.000084      0.004234
     -3.56968      6.21517      1.64663        -0.002057     -0.001557      0.001567
     -3.47633      6.19771      8.49029        -0.042594     -0.008014     -0.012785
      5.96341      6.21248     15.50897        -0.007208      0.005350     -0.002346
     -1.18347      2.07023      5.10435        -0.006892     -0.005768      0.004920
      8.05478      2.28357     12.06268        -0.065081      0.017354      0.003928
     -1.19150      2.08242     18.96611        -0.002248      0.000227      0.006126
      0.03458      5.50640      6.82450         0.000098     -0.010997      0.006070
      0.01874      5.47428     13.83264         0.003551     -0.014701     -0.009101
      0.01829      5.52104     20.68659         0.000179     -0.002738      0.004621
      4.74727      2.85509      6.79261        -0.014013      0.005643     -0.002692
      4.74254      2.77223     13.78383        -0.006283     -0.002483      0.018675
      4.77412      2.78254     20.66078        -0.000773      0.001167      0.004230
      4.80125      2.76004      3.38151         0.000506     -0.004678      0.003194
      4.76502      2.72630     10.25566        -0.009250     -0.008114     -0.002548
      4.78970      2.75219     17.25020         0.003420     -0.006389      0.007962
      0.00169      5.56210      3.36048        -0.002802     -0.000633      0.005635
     -0.00109      5.57923     10.28420        -0.003083      0.009866     -0.006269
     -0.01066      5.52755     17.23442        -0.001004      0.001296      0.003991
      3.68790      0.27143      1.65730        -0.000283      0.013704     -0.000723
      3.65071      0.25692      8.56761         0.020695      0.012000     -0.009076
      3.66763      0.24247     15.48395         0.007098      0.035428      0.007506
      1.12033      8.05260      5.13838        -0.001858      0.023911     -0.009821
      1.16831      8.00336     12.05997         0.033384      0.004774      0.017299
      1.10942      8.03101     18.95369         0.000535      0.017314      0.001943
      7.51565      3.06963      1.67254        -0.014661     -0.009054      0.003660
      7.51612      3.06658      8.60057        -0.017682     -0.004144     -0.002893
      7.48742      3.06011     15.50910        -0.050742     -0.019289      0.015073
     -2.68865      5.22691      5.09325        -0.027585     -0.018475     -0.009301
     -2.75030      5.27360     12.02807        -0.016177      0.018378      0.013474
     -2.71699      5.22635     18.94408        -0.017605     -0.005978     -0.002122
      3.16831      4.98521      1.67145         0.012383     -0.008401      0.000868
      3.15661      4.98290      8.58497         0.000487     -0.025971      0.008048
      3.15416      4.95678     15.50157         0.040190     -0.027343      0.000395
      1.62613      3.31331      5.13682         0.011742     -0.022133     -0.006558
      1.56202      3.16966     12.06201        -0.013113     -0.061400      0.018620
      1.62474      3.31686     18.95208         0.014573     -0.009648      0.005490
     -4.77291      8.24184      6.34732        -0.012331     -0.013122      0.007092
      0.16717      0.42144     12.99221         0.016924      0.127043     -0.040399
      0.00817      0.00787     20.14666        -0.000120     -0.002237      0.007208
      0.01144      0.00620      2.88387        -0.002601     -0.003375      0.008505
      0.25439      0.66154     11.40039         0.016044      0.133220     -0.006924
      4.77169      8.27059     16.69975        -0.003140     -0.004175      0.006307
      4.42228      7.48358      9.63494         0.071111      0.198092      0.038226
 -----------------------------------------------------------------------------------
    total drift:                               -0.002629     -0.002779     -0.000103


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.44103983 eV

  energy  without entropy=     -941.44103983  energy(sigma->0) =     -941.44103983
 
 d Force = 0.3292180E-02[ 0.288E-02, 0.371E-02]  d Energy = 0.3296977E-02-0.480E-05
 d Force = 0.7967106E-01[ 0.768E-01, 0.825E-01]  d Ewald  = 0.7967214E-01-0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.75545     -4.55191     -0.35816
     -4.55191    -51.62947     -0.76415
     -0.35816     -0.76415    -49.59774
  FORCES: max atom, RMS     0.213912    0.040288
  FORCE total and by dimension    0.464625    0.198092
  Stress total and by dimension   86.864816   51.629468
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.104E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9914
 eigenvalue spectrum of G is  0.1570  3.8257


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61465.95 KBytes
  max/ min on nodes  :       5755.82       4785.58

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.73: real time    9.78


----------------------------------------- Iteration   40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8310906E-02  (-0.2893843E+00)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8777750 magnetization 

 Broyden mixing:
  rms(total) = 0.34994E-01    rms(broyden)= 0.34723E-01
  rms(prec ) = 0.35723E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.07686297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79673436
  PAW double counting   =    101755.65812877  -101752.02178013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.07780859
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.44935083 eV

  energy without entropy =     -941.44935083  energy(sigma->0) =     -941.44935083


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6301838E-02  (-0.7213841E-02)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8782840 magnetization 

 Broyden mixing:
  rms(total) = 0.18028E-01    rms(broyden)= 0.17972E-01
  rms(prec ) = 0.18851E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9107
  0.9107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.07206500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79567036
  PAW double counting   =    101757.00129054  -101753.36506783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.08771847
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45565267 eV

  energy without entropy =     -941.45565267  energy(sigma->0) =     -941.45565267


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5063
 total energy-change (2. order) : 0.5947686E-03  (-0.1963544E-03)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8780185 magnetization 

 Broyden mixing:
  rms(total) = 0.11487E-01    rms(broyden)= 0.11481E-01
  rms(prec ) = 0.12039E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6188
  1.0209  2.2168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.13751492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79999744
  PAW double counting   =    101756.70152111  -101753.06467529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.02662397
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45505790 eV

  energy without entropy =     -941.45505790  energy(sigma->0) =     -941.45505790


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4211
 total energy-change (2. order) : 0.9509720E-04  (-0.1992019E-03)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8775202 magnetization 

 Broyden mixing:
  rms(total) = 0.41201E-02    rms(broyden)= 0.41149E-02
  rms(prec ) = 0.43802E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3430
  2.1784  0.9253  0.9253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.20309083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80430640
  PAW double counting   =    101755.79633289  -101752.15720985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96753915
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45496280 eV

  energy without entropy =     -941.45496280  energy(sigma->0) =     -941.45496280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5908
 total energy-change (2. order) : 0.6108781E-04  (-0.1040134E-04)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8775353 magnetization 

 Broyden mixing:
  rms(total) = 0.17909E-02    rms(broyden)= 0.17904E-02
  rms(prec ) = 0.18958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3805
  2.2747  1.1519  1.1519  0.9434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.18710149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80315790
  PAW double counting   =    101755.64882646  -101752.00920351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98281881
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45490172 eV

  energy without entropy =     -941.45490172  energy(sigma->0) =     -941.45490172


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5846
 total energy-change (2. order) : 0.9003707E-06  (-0.7168892E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8776238 magnetization 

 Broyden mixing:
  rms(total) = 0.78654E-03    rms(broyden)= 0.78512E-03
  rms(prec ) = 0.83846E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4311
  2.4567  1.0532  1.0532  1.2962  1.2962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.17736328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80244712
  PAW double counting   =    101755.39771594  -101751.75723573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99270259
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45490082 eV

  energy without entropy =     -941.45490082  energy(sigma->0) =     -941.45490082


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  5275
 total energy-change (2. order) :-0.5795737E-06  (-0.2356233E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8775401 magnetization 

 Broyden mixing:
  rms(total) = 0.65205E-03    rms(broyden)= 0.65178E-03
  rms(prec ) = 0.69668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4431
  2.6214  1.9969  1.0004  1.0004  1.0197  1.0197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.18351270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80294256
  PAW double counting   =    101755.37540061  -101751.73453660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98743299
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45490140 eV

  energy without entropy =     -941.45490140  energy(sigma->0) =     -941.45490140


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   40(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4432
 total energy-change (2. order) : 0.7074996E-06  (-0.7957642E-06)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8775401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.79616275
  -Hartree energ DENC   =    -17300.17944895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80266292
  PAW double counting   =    101755.32105376  -101751.67964402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99176212
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45490069 eV

  energy without entropy =     -941.45490069  energy(sigma->0) =     -941.45490069


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2434       2 -71.5808       3 -71.5886       4 -71.3386       5 -71.8161
       6 -71.2523       7 -71.2298       8 -71.5614       9 -71.6402      10 -71.3662
      11 -71.7248      12 -71.2538      13 -71.2459      14 -71.4997      15 -71.6245
      16 -71.3114      17 -71.8091      18 -71.2493      19 -71.2971      20 -71.8108
      21 -71.3363      22 -71.2172      23 -71.6284      24 -71.4616      25 -71.3278
      26 -71.7461      27 -71.3290      28 -71.2056      29 -71.6807      30 -71.4788
      31 -71.2857      32 -71.9562      33 -71.3525      34 -71.2154      35 -71.6586
      36 -71.4760      37 -71.4517      38 -71.8103      39 -71.7836      40 -71.5697
      41 -72.0551      42 -71.5269      43 -71.4568      44 -71.7279      45 -71.8012
      46 -71.5721      47 -72.0068      48 -71.5323      49 -71.4620      50 -71.8128
      51 -71.7615      52 -71.5380      53 -72.1202      54 -71.5255      55 -71.4364
      56 -71.8039      57 -71.7214      58 -71.5196      59 -72.1678      60 -71.5043
      61 -71.4247      62 -71.7953      63 -71.7347      64 -71.5341      65 -72.0799
      66 -71.5029      67 -71.4353      68 -71.7156      69 -71.7485      70 -71.5294
      71 -72.1205      72 -71.5074      73 -70.9060      74 -71.1696      75 -71.1800
      76 -71.0215      77 -74.5038      78 -70.9693      79 -44.3211      80 -44.8910
      81 -44.5096      82 -44.4245      83 -45.1913      84 -44.3928      85 -44.3163
      86 -44.6044      87 -44.5700      88 -44.4353      89 -45.0211      90 -44.3807
      91 -44.3091      92 -44.6869      93 -44.5827      94 -44.4304      95 -45.1076
      96 -44.3743      97 -44.8758      98 -45.0189      99 -44.6533     100 -44.6873
     101 -45.0207     102 -44.5729     103 -44.6956     104 -45.1223     105 -44.8055
     106 -44.5830     107 -45.0056     108 -44.7335     109 -86.2741     110 -86.6377
     111 -86.5678     112 -86.3597     113 -86.8972     114 -86.3400     115 -86.2662
     116 -86.6425     117 -86.5886     118 -86.3795     119 -86.8276     120 -86.3386
     121 -86.2740     122 -86.5928     123 -86.5928     124 -86.3644     125 -86.9158
     126 -86.3444     127 -35.7432     128 -38.1109     129 -35.6825     130 -35.6370
     131 -37.8493     132 -35.8754     133 -35.9609
 
 
 
 E-fermi :   2.2833     XC(G=0): -10.0047     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3127      2.00000
      2     -36.2550      2.00000
      3     -36.2296      2.00000
      4     -36.1674      2.00000
      5     -36.1444      2.00000
      6     -36.1382      2.00000
      7     -36.1261      2.00000
      8     -35.9974      2.00000
      9     -35.9811      2.00000
     10     -35.9174      2.00000
     11     -35.8524      2.00000
     12     -35.8201      2.00000
     13     -35.8124      2.00000
     14     -35.8004      2.00000
     15     -35.7649      2.00000
     16     -35.7343      2.00000
     17     -35.7077      2.00000
     18     -35.7023      2.00000
     19     -35.6971      2.00000
     20     -35.6916      2.00000
     21     -35.6433      2.00000
     22     -35.5582      2.00000
     23     -35.5526      2.00000
     24     -35.5483      2.00000
     25     -35.5171      2.00000
     26     -35.5055      2.00000
     27     -35.4994      2.00000
     28     -35.4445      2.00000
     29     -35.4401      2.00000
     30     -35.4339      2.00000
     31     -19.2197      2.00000
     32     -18.6416      2.00000
     33     -18.5600      2.00000
     34     -18.4970      2.00000
     35     -18.3591      2.00000
     36     -18.3374      2.00000
     37     -18.3150      2.00000
     38     -18.2738      2.00000
     39     -18.2336      2.00000
     40     -18.2129      2.00000
     41     -18.1027      2.00000
     42     -18.0758      2.00000
     43     -18.0465      2.00000
     44     -18.0350      2.00000
     45     -18.0152      2.00000
     46     -18.0125      2.00000
     47     -17.9670      2.00000
     48     -17.8884      2.00000
     49     -17.8829      2.00000
     50     -17.6771      2.00000
     51     -17.5913      2.00000
     52     -17.5279      2.00000
     53     -17.5038      2.00000
     54     -17.4876      2.00000
     55     -17.4391      2.00000
     56     -17.4167      2.00000
     57     -17.3818      2.00000
     58     -17.3682      2.00000
     59     -17.3590      2.00000
     60     -17.3428      2.00000
     61     -17.3013      2.00000
     62     -17.2957      2.00000
     63     -17.2874      2.00000
     64     -17.2731      2.00000
     65     -17.2546      2.00000
     66     -17.2262      2.00000
     67     -17.2001      2.00000
     68     -17.1946      2.00000
     69     -17.1860      2.00000
     70     -17.1617      2.00000
     71     -17.1517      2.00000
     72     -17.1375      2.00000
     73     -17.1226      2.00000
     74     -17.1171      2.00000
     75     -17.0832      2.00000
     76     -17.0719      2.00000
     77     -17.0677      2.00000
     78     -17.0641      2.00000
     79     -17.0526      2.00000
     80     -17.0474      2.00000
     81     -17.0337      2.00000
     82     -17.0312      2.00000
     83     -17.0216      2.00000
     84     -17.0004      2.00000
     85     -16.9843      2.00000
     86     -16.9714      2.00000
     87     -16.9694      2.00000
     88     -16.9497      2.00000
     89     -16.9483      2.00000
     90     -16.9424      2.00000
     91     -16.9378      2.00000
     92     -16.9181      2.00000
     93     -16.9083      2.00000
     94     -16.8987      2.00000
     95     -16.8794      2.00000
     96     -16.8700      2.00000
     97     -16.8663      2.00000
     98     -16.8563      2.00000
     99     -16.8539      2.00000
    100     -16.8447      2.00000
    101     -16.8305      2.00000
    102     -16.8238      2.00000
    103     -16.8182      2.00000
    104     -16.8030      2.00000
    105     -16.7920      2.00000
    106     -16.7806      2.00000
    107     -16.7673      2.00000
    108     -16.7659      2.00000
    109     -16.7601      2.00000
    110     -16.7528      2.00000
    111     -16.7348      2.00000
    112     -16.7234      2.00000
    113     -16.7020      2.00000
    114     -16.6965      2.00000
    115     -16.6940      2.00000
    116     -16.6845      2.00000
    117     -16.6790      2.00000
    118     -16.6758      2.00000
    119     -16.6633      2.00000
    120     -16.6613      2.00000
    121     -16.6410      2.00000
    122     -16.6311      2.00000
    123     -16.6028      2.00000
    124     -16.6003      2.00000
    125     -16.5846      2.00000
    126     -16.5777      2.00000
    127     -16.5659      2.00000
    128     -16.5633      2.00000
    129     -16.5501      2.00000
    130     -16.5461      2.00000
    131     -16.5422      2.00000
    132     -16.4792      2.00000
    133     -16.4721      2.00000
    134     -16.4522      2.00000
    135     -16.4328      2.00000
    136     -16.4301      2.00000
    137     -16.4061      2.00000
    138     -16.3533      2.00000
    139     -16.3475      2.00000
    140     -15.7487      2.00000
    141     -15.6825      2.00000
    142     -15.6705      2.00000
    143     -15.6460      2.00000
    144     -15.5605      2.00000
    145     -15.5057      2.00000
    146     -15.4694      2.00000
    147     -15.4449      2.00000
    148     -15.4204      2.00000
    149     -15.3974      2.00000
    150     -15.3858      2.00000
    151     -15.3686      2.00000
    152     -15.3643      2.00000
    153     -15.3602      2.00000
    154     -15.3453      2.00000
    155     -15.3106      2.00000
    156     -15.2932      2.00000
    157     -15.2793      2.00000
    158     -15.2447      2.00000
    159     -15.2335      2.00000
    160     -15.2025      2.00000
    161     -15.1956      2.00000
    162     -15.1865      2.00000
    163     -15.1806      2.00000
    164     -15.1768      2.00000
    165     -15.1663      2.00000
    166     -15.1556      2.00000
    167     -15.1454      2.00000
    168     -15.1328      2.00000
    169     -15.1253      2.00000
    170     -15.0961      2.00000
    171     -15.0916      2.00000
    172     -15.0688      2.00000
    173     -15.0616      2.00000
    174     -15.0596      2.00000
    175     -15.0198      2.00000
    176     -14.9887      2.00000
    177     -14.9717      2.00000
    178     -14.9698      2.00000
    179     -14.9570      2.00000
    180     -14.9527      2.00000
    181     -14.9399      2.00000
    182     -14.9351      2.00000
    183     -14.9339      2.00000
    184     -14.9319      2.00000
    185     -14.8953      2.00000
    186     -14.8576      2.00000
    187     -14.8538      2.00000
    188     -14.8402      2.00000
    189     -14.8360      2.00000
    190     -14.8283      2.00000
    191     -14.7642      2.00000
    192     -14.7612      2.00000
    193     -14.7495      2.00000
    194     -14.7427      2.00000
    195     -14.7298      2.00000
    196     -14.5838      2.00000
    197     -14.5395      2.00000
    198     -14.4571      2.00000
    199      -7.0056      2.00000
    200      -5.5086      2.00000
    201      -5.2604      2.00000
    202      -5.2010      2.00000
    203      -5.1654      2.00000
    204      -5.1132      2.00000
    205      -4.9908      2.00000
    206      -4.9600      2.00000
    207      -4.9427      2.00000
    208      -4.9263      2.00000
    209      -4.9150      2.00000
    210      -4.8163      2.00000
    211      -4.7383      2.00000
    212      -4.7315      2.00000
    213      -4.6797      2.00000
    214      -4.6701      2.00000
    215      -4.6468      2.00000
    216      -4.5934      2.00000
    217      -4.5893      2.00000
    218      -3.6436      2.00000
    219      -3.3416      2.00000
    220      -3.3157      2.00000
    221      -3.2363      2.00000
    222      -3.1563      2.00000
    223      -3.0914      2.00000
    224      -3.0820      2.00000
    225      -3.0687      2.00000
    226      -3.0612      2.00000
    227      -3.0339      2.00000
    228      -2.9988      2.00000
    229      -2.9485      2.00000
    230      -2.9339      2.00000
    231      -2.9100      2.00000
    232      -2.8841      2.00000
    233      -2.8513      2.00000
    234      -2.8477      2.00000
    235      -2.8357      2.00000
    236      -2.8300      2.00000
    237      -2.8185      2.00000
    238      -2.8053      2.00000
    239      -2.7908      2.00000
    240      -2.7813      2.00000
    241      -2.7597      2.00000
    242      -2.7507      2.00000
    243      -2.7291      2.00000
    244      -2.7183      2.00000
    245      -2.6755      2.00000
    246      -2.6638      2.00000
    247      -2.6559      2.00000
    248      -2.6340      2.00000
    249      -2.6284      2.00000
    250      -2.6116      2.00000
    251      -2.6045      2.00000
    252      -2.5731      2.00000
    253      -2.5614      2.00000
    254      -2.5348      2.00000
    255      -2.5317      2.00000
    256      -2.5222      2.00000
    257      -2.4735      2.00000
    258      -2.4632      2.00000
    259      -2.4507      2.00000
    260      -2.4421      2.00000
    261      -2.3689      2.00000
    262      -2.3571      2.00000
    263      -2.3523      2.00000
    264      -2.3483      2.00000
    265      -2.3342      2.00000
    266      -2.3076      2.00000
    267      -2.2952      2.00000
    268      -2.2849      2.00000
    269      -2.2655      2.00000
    270      -2.2055      2.00000
    271      -2.1983      2.00000
    272      -2.1921      2.00000
    273      -2.1687      2.00000
    274      -2.1661      2.00000
    275      -2.1243      2.00000
    276      -1.9751      2.00000
    277      -1.7428      2.00000
    278      -1.6584      2.00000
    279      -1.3409      2.00000
    280      -1.2637      2.00000
    281      -1.0994      2.00000
    282      -1.0780      2.00000
    283      -1.0359      2.00000
    284      -1.0075      2.00000
    285      -0.9246      2.00000
    286      -0.9000      2.00000
    287      -0.8787      2.00000
    288      -0.8542      2.00000
    289      -0.8397      2.00000
    290      -0.8165      2.00000
    291      -0.7579      2.00000
    292      -0.7500      2.00000
    293      -0.7299      2.00000
    294      -0.7029      2.00000
    295      -0.6801      2.00000
    296      -0.6658      2.00000
    297      -0.6392      2.00000
    298      -0.6225      2.00000
    299      -0.6019      2.00000
    300      -0.5899      2.00000
    301      -0.5861      2.00000
    302      -0.5723      2.00000
    303      -0.5341      2.00000
    304      -0.5251      2.00000
    305      -0.5188      2.00000
    306      -0.5064      2.00000
    307      -0.4488      2.00000
    308      -0.4370      2.00000
    309      -0.4175      2.00000
    310      -0.4104      2.00000
    311      -0.4053      2.00000
    312      -0.3992      2.00000
    313      -0.3974      2.00000
    314      -0.3777      2.00000
    315      -0.3627      2.00000
    316      -0.3473      2.00000
    317      -0.3066      2.00000
    318      -0.2929      2.00000
    319      -0.2818      2.00000
    320      -0.2744      2.00000
    321      -0.2498      2.00000
    322      -0.2401      2.00000
    323      -0.2358      2.00000
    324      -0.2326      2.00000
    325      -0.1795      2.00000
    326      -0.1758      2.00000
    327      -0.1445      2.00000
    328      -0.1251      2.00000
    329      -0.1099      2.00000
    330      -0.0986      2.00000
    331      -0.0952      2.00000
    332      -0.0853      2.00000
    333      -0.0670      2.00000
    334      -0.0625      2.00000
    335      -0.0358      2.00000
    336       0.0037      2.00000
    337       0.0047      2.00000
    338       0.0256      2.00000
    339       0.0853      2.00000
    340       0.1070      2.00000
    341       0.1208      2.00000
    342       0.1252      2.00000
    343       0.1417      2.00000
    344       0.1567      2.00000
    345       0.1899      2.00000
    346       0.2106      2.00000
    347       0.2216      2.00000
    348       0.2370      2.00000
    349       0.2595      2.00000
    350       0.2647      2.00000
    351       0.2825      2.00000
    352       0.2879      2.00000
    353       0.3017      2.00000
    354       0.3161      2.00000
    355       0.3695      2.00000
    356       0.3704      2.00000
    357       0.4011      2.00000
    358       0.4078      2.00000
    359       0.4246      2.00000
    360       0.4307      2.00000
    361       0.4440      2.00000
    362       0.4495      2.00000
    363       0.5216      2.00000
    364       0.5239      2.00000
    365       0.5669      2.00000
    366       0.6460      2.00000
    367       0.6492      2.00000
    368       0.7714      2.00000
    369       0.7829      2.00000
    370       0.8595      2.00000
    371       0.8940      2.00000
    372       0.9000      2.00000
    373       0.9456      2.00000
    374       0.9801      2.00000
    375       1.0011      2.00000
    376       1.0173      2.00000
    377       1.0408      2.00000
    378       1.0464      2.00000
    379       1.0730      2.00000
    380       1.0909      2.00000
    381       1.1106      2.00000
    382       1.1218      2.00000
    383       1.1326      2.00000
    384       1.1536      2.00000
    385       1.1671      2.00000
    386       1.1706      2.00000
    387       1.2035      2.00000
    388       1.2204      2.00000
    389       1.2401      2.00000
    390       1.2473      2.00000
    391       1.2541      2.00000
    392       1.2706      2.00000
    393       1.2848      2.00000
    394       1.2940      2.00000
    395       1.3296      2.00000
    396       1.3475      2.00000
    397       1.3659      2.00000
    398       1.3985      2.00000
    399       1.4280      2.00000
    400       1.4388      2.00000
    401       1.4432      2.00000
    402       1.4584      2.00000
    403       1.4686      2.00000
    404       1.4733      2.00000
    405       1.4778      2.00000
    406       1.4976      2.00000
    407       1.5061      2.00000
    408       1.5442      2.00000
    409       1.5590      2.00000
    410       1.5692      2.00000
    411       1.5736      2.00000
    412       1.5870      2.00000
    413       1.5984      2.00000
    414       1.6021      2.00000
    415       1.6485      2.00000
    416       1.6543      2.00000
    417       1.6627      2.00000
    418       1.6907      2.00000
    419       1.7114      2.00000
    420       1.7389      2.00000
    421       1.7514      2.00000
    422       1.7778      2.00000
    423       1.7955      2.00000
    424       1.8181      2.00000
    425       1.8258      2.00000
    426       1.8781      2.00000
    427       1.9096      2.00000
    428       1.9124      2.00000
    429       1.9203      2.00000
    430       1.9881      2.00000
    431       1.9908      2.00000
    432       2.0061      2.00000
    433       6.7903      0.00000
    434       7.5724      0.00000
    435       7.7242      0.00000
    436       8.0826      0.00000
    437       8.1427      0.00000
    438       8.1642      0.00000
    439       8.2078      0.00000
    440       8.4309      0.00000
    441       8.4376      0.00000
    442       8.4766      0.00000
    443       8.5371      0.00000
    444       8.5484      0.00000
    445       8.5528      0.00000
    446       8.5746      0.00000
    447       8.5824      0.00000
    448       8.6104      0.00000
    449       8.6414      0.00000
    450       8.6762      0.00000
    451       8.7068      0.00000
    452       8.7365      0.00000
    453       8.7566      0.00000
    454       8.7662      0.00000
    455       8.8362      0.00000
    456       8.8487      0.00000
    457       8.8696      0.00000
    458       8.9028      0.00000
    459       8.9166      0.00000
    460       8.9335      0.00000
    461       8.9382      0.00000
    462       8.9496      0.00000
    463       8.9582      0.00000
    464       8.9735      0.00000
    465       8.9930      0.00000
    466       9.0079      0.00000
    467       9.0263      0.00000
    468       9.0567      0.00000
    469       9.0877      0.00000
    470       9.1333      0.00000
    471       9.1492      0.00000
    472       9.1601      0.00000
    473       9.1774      0.00000
    474       9.2011      0.00000
    475       9.2156      0.00000
    476       9.2330      0.00000
    477       9.2554      0.00000
    478       9.2710      0.00000
    479       9.2798      0.00000
    480       9.2913      0.00000
    481       9.2996      0.00000
    482       9.3114      0.00000
    483       9.3205      0.00000
    484       9.3351      0.00000
    485       9.3621      0.00000
    486       9.3753      0.00000
    487       9.4025      0.00000
    488       9.4392      0.00000
    489       9.4419      0.00000
    490       9.4542      0.00000
    491       9.4588      0.00000
    492       9.4781      0.00000
    493       9.4877      0.00000
    494       9.4974      0.00000
    495       9.5096      0.00000
    496       9.5214      0.00000
    497       9.5274      0.00000
    498       9.5450      0.00000
    499       9.5834      0.00000
    500       9.5936      0.00000
    501       9.5991      0.00000
    502       9.6255      0.00000
    503       9.6319      0.00000
    504       9.6450      0.00000
    505       9.6563      0.00000
    506       9.6745      0.00000
    507       9.6777      0.00000
    508       9.7005      0.00000
    509       9.7052      0.00000
    510       9.7322      0.00000
    511       9.7458      0.00000
    512       9.7548      0.00000
    513       9.7658      0.00000
    514       9.7685      0.00000
    515       9.7943      0.00000
    516       9.8053      0.00000
    517       9.8151      0.00000
    518       9.8349      0.00000
    519       9.8463      0.00000
    520       9.8553      0.00000
    521       9.8820      0.00000
    522       9.8905      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3127      2.00000
      2     -36.2550      2.00000
      3     -36.2296      2.00000
      4     -36.1674      2.00000
      5     -36.1444      2.00000
      6     -36.1382      2.00000
      7     -36.1261      2.00000
      8     -35.9974      2.00000
      9     -35.9811      2.00000
     10     -35.9174      2.00000
     11     -35.8524      2.00000
     12     -35.8201      2.00000
     13     -35.8124      2.00000
     14     -35.8004      2.00000
     15     -35.7649      2.00000
     16     -35.7343      2.00000
     17     -35.7077      2.00000
     18     -35.7023      2.00000
     19     -35.6971      2.00000
     20     -35.6916      2.00000
     21     -35.6433      2.00000
     22     -35.5582      2.00000
     23     -35.5526      2.00000
     24     -35.5483      2.00000
     25     -35.5171      2.00000
     26     -35.5055      2.00000
     27     -35.4994      2.00000
     28     -35.4446      2.00000
     29     -35.4401      2.00000
     30     -35.4339      2.00000
     31     -19.2293      2.00000
     32     -18.6680      2.00000
     33     -18.5230      2.00000
     34     -18.4643      2.00000
     35     -18.3875      2.00000
     36     -18.3353      2.00000
     37     -18.3181      2.00000
     38     -18.2699      2.00000
     39     -18.2289      2.00000
     40     -18.1906      2.00000
     41     -18.1178      2.00000
     42     -18.0976      2.00000
     43     -18.0566      2.00000
     44     -18.0365      2.00000
     45     -18.0102      2.00000
     46     -17.9974      2.00000
     47     -17.9756      2.00000
     48     -17.9080      2.00000
     49     -17.8562      2.00000
     50     -17.6354      2.00000
     51     -17.6179      2.00000
     52     -17.5376      2.00000
     53     -17.4822      2.00000
     54     -17.4694      2.00000
     55     -17.4557      2.00000
     56     -17.4346      2.00000
     57     -17.3893      2.00000
     58     -17.3669      2.00000
     59     -17.3336      2.00000
     60     -17.3259      2.00000
     61     -17.3176      2.00000
     62     -17.3013      2.00000
     63     -17.2846      2.00000
     64     -17.2557      2.00000
     65     -17.2382      2.00000
     66     -17.2185      2.00000
     67     -17.2058      2.00000
     68     -17.1890      2.00000
     69     -17.1884      2.00000
     70     -17.1732      2.00000
     71     -17.1642      2.00000
     72     -17.1504      2.00000
     73     -17.1245      2.00000
     74     -17.1062      2.00000
     75     -17.0965      2.00000
     76     -17.0892      2.00000
     77     -17.0768      2.00000
     78     -17.0625      2.00000
     79     -17.0589      2.00000
     80     -17.0444      2.00000
     81     -17.0349      2.00000
     82     -17.0202      2.00000
     83     -17.0195      2.00000
     84     -17.0101      2.00000
     85     -16.9872      2.00000
     86     -16.9791      2.00000
     87     -16.9750      2.00000
     88     -16.9584      2.00000
     89     -16.9526      2.00000
     90     -16.9382      2.00000
     91     -16.9337      2.00000
     92     -16.9228      2.00000
     93     -16.9126      2.00000
     94     -16.8910      2.00000
     95     -16.8881      2.00000
     96     -16.8792      2.00000
     97     -16.8691      2.00000
     98     -16.8560      2.00000
     99     -16.8528      2.00000
    100     -16.8420      2.00000
    101     -16.8241      2.00000
    102     -16.8155      2.00000
    103     -16.8118      2.00000
    104     -16.7990      2.00000
    105     -16.7881      2.00000
    106     -16.7791      2.00000
    107     -16.7683      2.00000
    108     -16.7659      2.00000
    109     -16.7517      2.00000
    110     -16.7432      2.00000
    111     -16.7389      2.00000
    112     -16.7240      2.00000
    113     -16.7172      2.00000
    114     -16.7074      2.00000
    115     -16.7017      2.00000
    116     -16.6984      2.00000
    117     -16.6874      2.00000
    118     -16.6771      2.00000
    119     -16.6619      2.00000
    120     -16.6395      2.00000
    121     -16.6295      2.00000
    122     -16.6219      2.00000
    123     -16.6046      2.00000
    124     -16.5894      2.00000
    125     -16.5878      2.00000
    126     -16.5820      2.00000
    127     -16.5758      2.00000
    128     -16.5604      2.00000
    129     -16.5500      2.00000
    130     -16.5471      2.00000
    131     -16.5355      2.00000
    132     -16.4969      2.00000
    133     -16.4739      2.00000
    134     -16.4467      2.00000
    135     -16.4369      2.00000
    136     -16.4112      2.00000
    137     -16.3988      2.00000
    138     -16.3692      2.00000
    139     -16.3456      2.00000
    140     -15.7554      2.00000
    141     -15.6918      2.00000
    142     -15.6570      2.00000
    143     -15.6209      2.00000
    144     -15.5468      2.00000
    145     -15.5003      2.00000
    146     -15.4812      2.00000
    147     -15.4600      2.00000
    148     -15.4371      2.00000
    149     -15.4078      2.00000
    150     -15.3805      2.00000
    151     -15.3721      2.00000
    152     -15.3628      2.00000
    153     -15.3496      2.00000
    154     -15.3326      2.00000
    155     -15.3086      2.00000
    156     -15.2963      2.00000
    157     -15.2863      2.00000
    158     -15.2449      2.00000
    159     -15.2281      2.00000
    160     -15.2177      2.00000
    161     -15.2087      2.00000
    162     -15.1963      2.00000
    163     -15.1876      2.00000
    164     -15.1782      2.00000
    165     -15.1744      2.00000
    166     -15.1662      2.00000
    167     -15.1477      2.00000
    168     -15.1379      2.00000
    169     -15.1176      2.00000
    170     -15.0948      2.00000
    171     -15.0760      2.00000
    172     -15.0738      2.00000
    173     -15.0535      2.00000
    174     -15.0435      2.00000
    175     -15.0342      2.00000
    176     -15.0161      2.00000
    177     -15.0057      2.00000
    178     -14.9859      2.00000
    179     -14.9777      2.00000
    180     -14.9587      2.00000
    181     -14.9321      2.00000
    182     -14.9205      2.00000
    183     -14.9163      2.00000
    184     -14.8973      2.00000
    185     -14.8852      2.00000
    186     -14.8681      2.00000
    187     -14.8560      2.00000
    188     -14.8448      2.00000
    189     -14.8259      2.00000
    190     -14.7980      2.00000
    191     -14.7728      2.00000
    192     -14.7607      2.00000
    193     -14.7454      2.00000
    194     -14.7242      2.00000
    195     -14.7158      2.00000
    196     -14.5731      2.00000
    197     -14.5282      2.00000
    198     -14.4605      2.00000
    199      -7.0061      2.00000
    200      -5.4271      2.00000
    201      -5.3086      2.00000
    202      -5.2209      2.00000
    203      -5.0969      2.00000
    204      -5.0723      2.00000
    205      -5.0032      2.00000
    206      -4.9788      2.00000
    207      -4.9613      2.00000
    208      -4.9322      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7936      2.00000
    212      -4.7496      2.00000
    213      -4.7028      2.00000
    214      -4.6786      2.00000
    215      -4.6618      2.00000
    216      -4.6048      2.00000
    217      -4.5378      2.00000
    218      -3.7730      2.00000
    219      -3.4274      2.00000
    220      -3.3952      2.00000
    221      -3.2753      2.00000
    222      -3.1968      2.00000
    223      -3.1389      2.00000
    224      -3.1110      2.00000
    225      -3.0967      2.00000
    226      -3.0762      2.00000
    227      -3.0540      2.00000
    228      -3.0140      2.00000
    229      -2.9856      2.00000
    230      -2.9632      2.00000
    231      -2.9579      2.00000
    232      -2.9306      2.00000
    233      -2.9279      2.00000
    234      -2.9031      2.00000
    235      -2.8606      2.00000
    236      -2.8087      2.00000
    237      -2.7897      2.00000
    238      -2.7770      2.00000
    239      -2.7743      2.00000
    240      -2.7578      2.00000
    241      -2.7354      2.00000
    242      -2.7308      2.00000
    243      -2.7208      2.00000
    244      -2.7002      2.00000
    245      -2.6861      2.00000
    246      -2.6702      2.00000
    247      -2.6544      2.00000
    248      -2.6346      2.00000
    249      -2.6278      2.00000
    250      -2.5909      2.00000
    251      -2.5892      2.00000
    252      -2.5751      2.00000
    253      -2.5632      2.00000
    254      -2.5398      2.00000
    255      -2.5149      2.00000
    256      -2.4936      2.00000
    257      -2.4820      2.00000
    258      -2.4535      2.00000
    259      -2.4455      2.00000
    260      -2.4030      2.00000
    261      -2.3828      2.00000
    262      -2.3714      2.00000
    263      -2.3438      2.00000
    264      -2.3343      2.00000
    265      -2.2832      2.00000
    266      -2.2692      2.00000
    267      -2.2398      2.00000
    268      -2.2210      2.00000
    269      -2.1979      2.00000
    270      -2.1789      2.00000
    271      -2.1748      2.00000
    272      -2.1446      2.00000
    273      -2.1199      2.00000
    274      -2.0888      2.00000
    275      -2.0486      2.00000
    276      -1.9705      2.00000
    277      -1.7524      2.00000
    278      -1.6529      2.00000
    279      -1.2024      2.00000
    280      -1.1389      2.00000
    281      -1.0792      2.00000
    282      -1.0628      2.00000
    283      -0.9813      2.00000
    284      -0.9759      2.00000
    285      -0.9515      2.00000
    286      -0.8617      2.00000
    287      -0.8421      2.00000
    288      -0.8267      2.00000
    289      -0.7946      2.00000
    290      -0.7785      2.00000
    291      -0.7514      2.00000
    292      -0.7366      2.00000
    293      -0.7230      2.00000
    294      -0.7056      2.00000
    295      -0.6921      2.00000
    296      -0.6731      2.00000
    297      -0.6561      2.00000
    298      -0.6422      2.00000
    299      -0.6120      2.00000
    300      -0.6075      2.00000
    301      -0.5965      2.00000
    302      -0.5632      2.00000
    303      -0.5500      2.00000
    304      -0.5407      2.00000
    305      -0.5044      2.00000
    306      -0.4907      2.00000
    307      -0.4686      2.00000
    308      -0.4572      2.00000
    309      -0.4399      2.00000
    310      -0.4243      2.00000
    311      -0.3936      2.00000
    312      -0.3706      2.00000
    313      -0.3640      2.00000
    314      -0.3575      2.00000
    315      -0.3444      2.00000
    316      -0.3329      2.00000
    317      -0.3049      2.00000
    318      -0.2994      2.00000
    319      -0.2904      2.00000
    320      -0.2844      2.00000
    321      -0.2599      2.00000
    322      -0.2359      2.00000
    323      -0.2260      2.00000
    324      -0.2237      2.00000
    325      -0.2121      2.00000
    326      -0.1957      2.00000
    327      -0.1768      2.00000
    328      -0.1525      2.00000
    329      -0.1476      2.00000
    330      -0.1284      2.00000
    331      -0.1186      2.00000
    332      -0.1099      2.00000
    333      -0.0723      2.00000
    334      -0.0620      2.00000
    335      -0.0468      2.00000
    336      -0.0064      2.00000
    337       0.0116      2.00000
    338       0.0155      2.00000
    339       0.0417      2.00000
    340       0.0470      2.00000
    341       0.0648      2.00000
    342       0.0867      2.00000
    343       0.0974      2.00000
    344       0.1220      2.00000
    345       0.1567      2.00000
    346       0.1726      2.00000
    347       0.2006      2.00000
    348       0.2193      2.00000
    349       0.2331      2.00000
    350       0.2432      2.00000
    351       0.2563      2.00000
    352       0.2815      2.00000
    353       0.3036      2.00000
    354       0.3341      2.00000
    355       0.3459      2.00000
    356       0.3762      2.00000
    357       0.4126      2.00000
    358       0.4257      2.00000
    359       0.4594      2.00000
    360       0.4735      2.00000
    361       0.4885      2.00000
    362       0.5302      2.00000
    363       0.5509      2.00000
    364       0.5634      2.00000
    365       0.6474      2.00000
    366       0.6788      2.00000
    367       0.6977      2.00000
    368       0.7182      2.00000
    369       0.7283      2.00000
    370       0.7945      2.00000
    371       0.8571      2.00000
    372       0.8911      2.00000
    373       0.9406      2.00000
    374       0.9681      2.00000
    375       0.9923      2.00000
    376       1.0280      2.00000
    377       1.0660      2.00000
    378       1.0845      2.00000
    379       1.1014      2.00000
    380       1.1101      2.00000
    381       1.1274      2.00000
    382       1.1547      2.00000
    383       1.1604      2.00000
    384       1.1649      2.00000
    385       1.2104      2.00000
    386       1.2237      2.00000
    387       1.2328      2.00000
    388       1.2517      2.00000
    389       1.2533      2.00000
    390       1.2608      2.00000
    391       1.2865      2.00000
    392       1.2905      2.00000
    393       1.3052      2.00000
    394       1.3155      2.00000
    395       1.3353      2.00000
    396       1.3535      2.00000
    397       1.3672      2.00000
    398       1.3917      2.00000
    399       1.3986      2.00000
    400       1.4158      2.00000
    401       1.4300      2.00000
    402       1.4407      2.00000
    403       1.4581      2.00000
    404       1.4710      2.00000
    405       1.4756      2.00000
    406       1.4899      2.00000
    407       1.4960      2.00000
    408       1.5105      2.00000
    409       1.5148      2.00000
    410       1.5403      2.00000
    411       1.5535      2.00000
    412       1.5696      2.00000
    413       1.5937      2.00000
    414       1.6019      2.00000
    415       1.6169      2.00000
    416       1.6248      2.00000
    417       1.6433      2.00000
    418       1.6541      2.00000
    419       1.6903      2.00000
    420       1.7046      2.00000
    421       1.7164      2.00000
    422       1.7394      2.00000
    423       1.7650      2.00000
    424       1.7792      2.00000
    425       1.7931      2.00000
    426       1.8113      2.00000
    427       1.8349      2.00000
    428       1.8790      2.00000
    429       1.9315      2.00000
    430       1.9622      2.00000
    431       1.9928      2.00000
    432       2.0422      2.00000
    433       7.1968      0.00000
    434       7.9281      0.00000
    435       7.9811      0.00000
    436       8.0749      0.00000
    437       8.1044      0.00000
    438       8.1772      0.00000
    439       8.2468      0.00000
    440       8.2973      0.00000
    441       8.3775      0.00000
    442       8.4557      0.00000
    443       8.4753      0.00000
    444       8.5046      0.00000
    445       8.5434      0.00000
    446       8.5658      0.00000
    447       8.5928      0.00000
    448       8.6033      0.00000
    449       8.6474      0.00000
    450       8.6873      0.00000
    451       8.7057      0.00000
    452       8.7284      0.00000
    453       8.7575      0.00000
    454       8.7984      0.00000
    455       8.8177      0.00000
    456       8.8310      0.00000
    457       8.8602      0.00000
    458       8.8781      0.00000
    459       8.9033      0.00000
    460       8.9091      0.00000
    461       8.9390      0.00000
    462       8.9755      0.00000
    463       8.9985      0.00000
    464       9.0134      0.00000
    465       9.0225      0.00000
    466       9.0322      0.00000
    467       9.0825      0.00000
    468       9.0910      0.00000
    469       9.1128      0.00000
    470       9.1275      0.00000
    471       9.1480      0.00000
    472       9.1672      0.00000
    473       9.1831      0.00000
    474       9.1942      0.00000
    475       9.2008      0.00000
    476       9.2172      0.00000
    477       9.2260      0.00000
    478       9.2578      0.00000
    479       9.2635      0.00000
    480       9.2713      0.00000
    481       9.2907      0.00000
    482       9.3119      0.00000
    483       9.3188      0.00000
    484       9.3349      0.00000
    485       9.3625      0.00000
    486       9.3691      0.00000
    487       9.3852      0.00000
    488       9.3996      0.00000
    489       9.4025      0.00000
    490       9.4101      0.00000
    491       9.4175      0.00000
    492       9.4410      0.00000
    493       9.4593      0.00000
    494       9.4671      0.00000
    495       9.4884      0.00000
    496       9.5169      0.00000
    497       9.5232      0.00000
    498       9.5401      0.00000
    499       9.5472      0.00000
    500       9.5623      0.00000
    501       9.5727      0.00000
    502       9.5935      0.00000
    503       9.6046      0.00000
    504       9.6098      0.00000
    505       9.6150      0.00000
    506       9.6451      0.00000
    507       9.6497      0.00000
    508       9.6703      0.00000
    509       9.6803      0.00000
    510       9.6895      0.00000
    511       9.6967      0.00000
    512       9.7114      0.00000
    513       9.7254      0.00000
    514       9.7278      0.00000
    515       9.7664      0.00000
    516       9.7755      0.00000
    517       9.8014      0.00000
    518       9.8174      0.00000
    519       9.8260      0.00000
    520       9.8328      0.00000
    521       9.8476      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3127      2.00000
      2     -36.2550      2.00000
      3     -36.2296      2.00000
      4     -36.1674      2.00000
      5     -36.1444      2.00000
      6     -36.1382      2.00000
      7     -36.1261      2.00000
      8     -35.9974      2.00000
      9     -35.9811      2.00000
     10     -35.9174      2.00000
     11     -35.8524      2.00000
     12     -35.8201      2.00000
     13     -35.8124      2.00000
     14     -35.8004      2.00000
     15     -35.7649      2.00000
     16     -35.7343      2.00000
     17     -35.7077      2.00000
     18     -35.7023      2.00000
     19     -35.6971      2.00000
     20     -35.6916      2.00000
     21     -35.6433      2.00000
     22     -35.5582      2.00000
     23     -35.5526      2.00000
     24     -35.5483      2.00000
     25     -35.5171      2.00000
     26     -35.5055      2.00000
     27     -35.4994      2.00000
     28     -35.4446      2.00000
     29     -35.4401      2.00000
     30     -35.4339      2.00000
     31     -19.2283      2.00000
     32     -18.6612      2.00000
     33     -18.5530      2.00000
     34     -18.4444      2.00000
     35     -18.3748      2.00000
     36     -18.3419      2.00000
     37     -18.3359      2.00000
     38     -18.2539      2.00000
     39     -18.2314      2.00000
     40     -18.1916      2.00000
     41     -18.1253      2.00000
     42     -18.0978      2.00000
     43     -18.0483      2.00000
     44     -18.0299      2.00000
     45     -18.0117      2.00000
     46     -17.9933      2.00000
     47     -17.9791      2.00000
     48     -17.9196      2.00000
     49     -17.8512      2.00000
     50     -17.6251      2.00000
     51     -17.6117      2.00000
     52     -17.5461      2.00000
     53     -17.4773      2.00000
     54     -17.4671      2.00000
     55     -17.4445      2.00000
     56     -17.4326      2.00000
     57     -17.3929      2.00000
     58     -17.3824      2.00000
     59     -17.3429      2.00000
     60     -17.3256      2.00000
     61     -17.3160      2.00000
     62     -17.3076      2.00000
     63     -17.2707      2.00000
     64     -17.2561      2.00000
     65     -17.2452      2.00000
     66     -17.2225      2.00000
     67     -17.2045      2.00000
     68     -17.1989      2.00000
     69     -17.1897      2.00000
     70     -17.1821      2.00000
     71     -17.1683      2.00000
     72     -17.1339      2.00000
     73     -17.1176      2.00000
     74     -17.1000      2.00000
     75     -17.0917      2.00000
     76     -17.0840      2.00000
     77     -17.0761      2.00000
     78     -17.0674      2.00000
     79     -17.0591      2.00000
     80     -17.0489      2.00000
     81     -17.0389      2.00000
     82     -17.0219      2.00000
     83     -17.0108      2.00000
     84     -17.0068      2.00000
     85     -16.9901      2.00000
     86     -16.9812      2.00000
     87     -16.9771      2.00000
     88     -16.9687      2.00000
     89     -16.9559      2.00000
     90     -16.9532      2.00000
     91     -16.9374      2.00000
     92     -16.9264      2.00000
     93     -16.9001      2.00000
     94     -16.8844      2.00000
     95     -16.8810      2.00000
     96     -16.8768      2.00000
     97     -16.8661      2.00000
     98     -16.8568      2.00000
     99     -16.8457      2.00000
    100     -16.8366      2.00000
    101     -16.8272      2.00000
    102     -16.8161      2.00000
    103     -16.8036      2.00000
    104     -16.8001      2.00000
    105     -16.7901      2.00000
    106     -16.7833      2.00000
    107     -16.7780      2.00000
    108     -16.7627      2.00000
    109     -16.7571      2.00000
    110     -16.7517      2.00000
    111     -16.7434      2.00000
    112     -16.7337      2.00000
    113     -16.7131      2.00000
    114     -16.7048      2.00000
    115     -16.7030      2.00000
    116     -16.6985      2.00000
    117     -16.6862      2.00000
    118     -16.6682      2.00000
    119     -16.6601      2.00000
    120     -16.6371      2.00000
    121     -16.6286      2.00000
    122     -16.6220      2.00000
    123     -16.6043      2.00000
    124     -16.5920      2.00000
    125     -16.5851      2.00000
    126     -16.5796      2.00000
    127     -16.5741      2.00000
    128     -16.5594      2.00000
    129     -16.5516      2.00000
    130     -16.5463      2.00000
    131     -16.5336      2.00000
    132     -16.4967      2.00000
    133     -16.4748      2.00000
    134     -16.4499      2.00000
    135     -16.4377      2.00000
    136     -16.4075      2.00000
    137     -16.3988      2.00000
    138     -16.3734      2.00000
    139     -16.3428      2.00000
    140     -15.7381      2.00000
    141     -15.6946      2.00000
    142     -15.6405      2.00000
    143     -15.6312      2.00000
    144     -15.5488      2.00000
    145     -15.5064      2.00000
    146     -15.4988      2.00000
    147     -15.4567      2.00000
    148     -15.4245      2.00000
    149     -15.4052      2.00000
    150     -15.3879      2.00000
    151     -15.3783      2.00000
    152     -15.3674      2.00000
    153     -15.3495      2.00000
    154     -15.3302      2.00000
    155     -15.3192      2.00000
    156     -15.2935      2.00000
    157     -15.2795      2.00000
    158     -15.2468      2.00000
    159     -15.2360      2.00000
    160     -15.2190      2.00000
    161     -15.1994      2.00000
    162     -15.1937      2.00000
    163     -15.1826      2.00000
    164     -15.1800      2.00000
    165     -15.1743      2.00000
    166     -15.1621      2.00000
    167     -15.1538      2.00000
    168     -15.1383      2.00000
    169     -15.1129      2.00000
    170     -15.1002      2.00000
    171     -15.0867      2.00000
    172     -15.0703      2.00000
    173     -15.0540      2.00000
    174     -15.0455      2.00000
    175     -15.0302      2.00000
    176     -15.0078      2.00000
    177     -14.9987      2.00000
    178     -14.9892      2.00000
    179     -14.9749      2.00000
    180     -14.9564      2.00000
    181     -14.9357      2.00000
    182     -14.9234      2.00000
    183     -14.9110      2.00000
    184     -14.8994      2.00000
    185     -14.8919      2.00000
    186     -14.8661      2.00000
    187     -14.8562      2.00000
    188     -14.8416      2.00000
    189     -14.8321      2.00000
    190     -14.7925      2.00000
    191     -14.7698      2.00000
    192     -14.7631      2.00000
    193     -14.7482      2.00000
    194     -14.7243      2.00000
    195     -14.7156      2.00000
    196     -14.5737      2.00000
    197     -14.5279      2.00000
    198     -14.4605      2.00000
    199      -7.0058      2.00000
    200      -5.4038      2.00000
    201      -5.2969      2.00000
    202      -5.2658      2.00000
    203      -5.1046      2.00000
    204      -5.0653      2.00000
    205      -5.0067      2.00000
    206      -4.9646      2.00000
    207      -4.9537      2.00000
    208      -4.9382      2.00000
    209      -4.8848      2.00000
    210      -4.8021      2.00000
    211      -4.7924      2.00000
    212      -4.7477      2.00000
    213      -4.6990      2.00000
    214      -4.6767      2.00000
    215      -4.6651      2.00000
    216      -4.6075      2.00000
    217      -4.5382      2.00000
    218      -3.6984      2.00000
    219      -3.4967      2.00000
    220      -3.3828      2.00000
    221      -3.2695      2.00000
    222      -3.2413      2.00000
    223      -3.1405      2.00000
    224      -3.1261      2.00000
    225      -3.0938      2.00000
    226      -3.0672      2.00000
    227      -3.0450      2.00000
    228      -3.0127      2.00000
    229      -2.9906      2.00000
    230      -2.9727      2.00000
    231      -2.9680      2.00000
    232      -2.9601      2.00000
    233      -2.9116      2.00000
    234      -2.8939      2.00000
    235      -2.8770      2.00000
    236      -2.8020      2.00000
    237      -2.7987      2.00000
    238      -2.7858      2.00000
    239      -2.7520      2.00000
    240      -2.7430      2.00000
    241      -2.7273      2.00000
    242      -2.7199      2.00000
    243      -2.7137      2.00000
    244      -2.7019      2.00000
    245      -2.6936      2.00000
    246      -2.6818      2.00000
    247      -2.6608      2.00000
    248      -2.6469      2.00000
    249      -2.6206      2.00000
    250      -2.6049      2.00000
    251      -2.5927      2.00000
    252      -2.5594      2.00000
    253      -2.5492      2.00000
    254      -2.5456      2.00000
    255      -2.5155      2.00000
    256      -2.4975      2.00000
    257      -2.4772      2.00000
    258      -2.4517      2.00000
    259      -2.4426      2.00000
    260      -2.3973      2.00000
    261      -2.3894      2.00000
    262      -2.3761      2.00000
    263      -2.3381      2.00000
    264      -2.3333      2.00000
    265      -2.2955      2.00000
    266      -2.2718      2.00000
    267      -2.2272      2.00000
    268      -2.2154      2.00000
    269      -2.1926      2.00000
    270      -2.1793      2.00000
    271      -2.1624      2.00000
    272      -2.1374      2.00000
    273      -2.1207      2.00000
    274      -2.0902      2.00000
    275      -2.0490      2.00000
    276      -1.9706      2.00000
    277      -1.7342      2.00000
    278      -1.6525      2.00000
    279      -1.1981      2.00000
    280      -1.1515      2.00000
    281      -1.0853      2.00000
    282      -1.0667      2.00000
    283      -0.9941      2.00000
    284      -0.9554      2.00000
    285      -0.9340      2.00000
    286      -0.8943      2.00000
    287      -0.8520      2.00000
    288      -0.8229      2.00000
    289      -0.7948      2.00000
    290      -0.7786      2.00000
    291      -0.7462      2.00000
    292      -0.7286      2.00000
    293      -0.7210      2.00000
    294      -0.7117      2.00000
    295      -0.6837      2.00000
    296      -0.6637      2.00000
    297      -0.6495      2.00000
    298      -0.6410      2.00000
    299      -0.6283      2.00000
    300      -0.6154      2.00000
    301      -0.5867      2.00000
    302      -0.5625      2.00000
    303      -0.5410      2.00000
    304      -0.5350      2.00000
    305      -0.5321      2.00000
    306      -0.4880      2.00000
    307      -0.4760      2.00000
    308      -0.4602      2.00000
    309      -0.4457      2.00000
    310      -0.4272      2.00000
    311      -0.3927      2.00000
    312      -0.3895      2.00000
    313      -0.3711      2.00000
    314      -0.3569      2.00000
    315      -0.3395      2.00000
    316      -0.3202      2.00000
    317      -0.3103      2.00000
    318      -0.2963      2.00000
    319      -0.2877      2.00000
    320      -0.2678      2.00000
    321      -0.2624      2.00000
    322      -0.2351      2.00000
    323      -0.2324      2.00000
    324      -0.2243      2.00000
    325      -0.2075      2.00000
    326      -0.2014      2.00000
    327      -0.1720      2.00000
    328      -0.1548      2.00000
    329      -0.1422      2.00000
    330      -0.1312      2.00000
    331      -0.1137      2.00000
    332      -0.0987      2.00000
    333      -0.0708      2.00000
    334      -0.0595      2.00000
    335      -0.0295      2.00000
    336      -0.0099      2.00000
    337      -0.0024      2.00000
    338       0.0134      2.00000
    339       0.0358      2.00000
    340       0.0505      2.00000
    341       0.0651      2.00000
    342       0.0748      2.00000
    343       0.0893      2.00000
    344       0.1369      2.00000
    345       0.1639      2.00000
    346       0.1701      2.00000
    347       0.1934      2.00000
    348       0.2136      2.00000
    349       0.2285      2.00000
    350       0.2525      2.00000
    351       0.2548      2.00000
    352       0.2818      2.00000
    353       0.3064      2.00000
    354       0.3335      2.00000
    355       0.3408      2.00000
    356       0.3848      2.00000
    357       0.4060      2.00000
    358       0.4265      2.00000
    359       0.4512      2.00000
    360       0.4804      2.00000
    361       0.4877      2.00000
    362       0.5184      2.00000
    363       0.5517      2.00000
    364       0.5637      2.00000
    365       0.6435      2.00000
    366       0.6787      2.00000
    367       0.6952      2.00000
    368       0.7213      2.00000
    369       0.7295      2.00000
    370       0.7937      2.00000
    371       0.8754      2.00000
    372       0.9144      2.00000
    373       0.9444      2.00000
    374       0.9699      2.00000
    375       1.0095      2.00000
    376       1.0335      2.00000
    377       1.0611      2.00000
    378       1.0837      2.00000
    379       1.0919      2.00000
    380       1.1042      2.00000
    381       1.1113      2.00000
    382       1.1463      2.00000
    383       1.1661      2.00000
    384       1.1925      2.00000
    385       1.1998      2.00000
    386       1.2064      2.00000
    387       1.2372      2.00000
    388       1.2418      2.00000
    389       1.2527      2.00000
    390       1.2612      2.00000
    391       1.2756      2.00000
    392       1.2925      2.00000
    393       1.3122      2.00000
    394       1.3310      2.00000
    395       1.3469      2.00000
    396       1.3522      2.00000
    397       1.3683      2.00000
    398       1.3837      2.00000
    399       1.4040      2.00000
    400       1.4184      2.00000
    401       1.4358      2.00000
    402       1.4420      2.00000
    403       1.4457      2.00000
    404       1.4625      2.00000
    405       1.4720      2.00000
    406       1.4908      2.00000
    407       1.4953      2.00000
    408       1.5022      2.00000
    409       1.5155      2.00000
    410       1.5244      2.00000
    411       1.5550      2.00000
    412       1.5759      2.00000
    413       1.5911      2.00000
    414       1.6091      2.00000
    415       1.6167      2.00000
    416       1.6206      2.00000
    417       1.6388      2.00000
    418       1.6692      2.00000
    419       1.6873      2.00000
    420       1.7087      2.00000
    421       1.7212      2.00000
    422       1.7395      2.00000
    423       1.7562      2.00000
    424       1.7839      2.00000
    425       1.8014      2.00000
    426       1.8125      2.00000
    427       1.8332      2.00000
    428       1.8782      2.00000
    429       1.9303      2.00000
    430       1.9629      2.00000
    431       1.9935      2.00000
    432       2.0408      2.00000
    433       7.2049      0.00000
    434       7.8697      0.00000
    435       7.9948      0.00000
    436       8.0883      0.00000
    437       8.1122      0.00000
    438       8.1481      0.00000
    439       8.2846      0.00000
    440       8.2885      0.00000
    441       8.3825      0.00000
    442       8.4575      0.00000
    443       8.4660      0.00000
    444       8.4913      0.00000
    445       8.5217      0.00000
    446       8.5744      0.00000
    447       8.6176      0.00000
    448       8.6227      0.00000
    449       8.6593      0.00000
    450       8.6869      0.00000
    451       8.7337      0.00000
    452       8.7493      0.00000
    453       8.7614      0.00000
    454       8.7867      0.00000
    455       8.8171      0.00000
    456       8.8375      0.00000
    457       8.8707      0.00000
    458       8.8863      0.00000
    459       8.9121      0.00000
    460       8.9256      0.00000
    461       8.9364      0.00000
    462       8.9591      0.00000
    463       8.9818      0.00000
    464       9.0116      0.00000
    465       9.0236      0.00000
    466       9.0323      0.00000
    467       9.0586      0.00000
    468       9.0931      0.00000
    469       9.1042      0.00000
    470       9.1354      0.00000
    471       9.1412      0.00000
    472       9.1527      0.00000
    473       9.1653      0.00000
    474       9.1875      0.00000
    475       9.1923      0.00000
    476       9.2105      0.00000
    477       9.2236      0.00000
    478       9.2353      0.00000
    479       9.2641      0.00000
    480       9.2769      0.00000
    481       9.2970      0.00000
    482       9.3062      0.00000
    483       9.3245      0.00000
    484       9.3465      0.00000
    485       9.3510      0.00000
    486       9.3557      0.00000
    487       9.3705      0.00000
    488       9.3809      0.00000
    489       9.4052      0.00000
    490       9.4203      0.00000
    491       9.4310      0.00000
    492       9.4423      0.00000
    493       9.4601      0.00000
    494       9.4833      0.00000
    495       9.5042      0.00000
    496       9.5224      0.00000
    497       9.5272      0.00000
    498       9.5368      0.00000
    499       9.5438      0.00000
    500       9.5560      0.00000
    501       9.5749      0.00000
    502       9.5873      0.00000
    503       9.5987      0.00000
    504       9.6072      0.00000
    505       9.6217      0.00000
    506       9.6343      0.00000
    507       9.6495      0.00000
    508       9.6652      0.00000
    509       9.6725      0.00000
    510       9.6882      0.00000
    511       9.6916      0.00000
    512       9.7171      0.00000
    513       9.7335      0.00000
    514       9.7416      0.00000
    515       9.7437      0.00000
    516       9.7707      0.00000
    517       9.8150      0.00000
    518       9.8171      0.00000
    519       9.8325      0.00000
    520       9.8399      0.00000
    521       9.8617      0.00000
    522       9.8694      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3127      2.00000
      2     -36.2550      2.00000
      3     -36.2296      2.00000
      4     -36.1674      2.00000
      5     -36.1444      2.00000
      6     -36.1382      2.00000
      7     -36.1261      2.00000
      8     -35.9974      2.00000
      9     -35.9811      2.00000
     10     -35.9174      2.00000
     11     -35.8524      2.00000
     12     -35.8201      2.00000
     13     -35.8124      2.00000
     14     -35.8004      2.00000
     15     -35.7649      2.00000
     16     -35.7343      2.00000
     17     -35.7077      2.00000
     18     -35.7023      2.00000
     19     -35.6971      2.00000
     20     -35.6916      2.00000
     21     -35.6433      2.00000
     22     -35.5582      2.00000
     23     -35.5526      2.00000
     24     -35.5483      2.00000
     25     -35.5171      2.00000
     26     -35.5055      2.00000
     27     -35.4994      2.00000
     28     -35.4446      2.00000
     29     -35.4401      2.00000
     30     -35.4339      2.00000
     31     -19.2262      2.00000
     32     -18.6537      2.00000
     33     -18.5605      2.00000
     34     -18.4475      2.00000
     35     -18.3916      2.00000
     36     -18.3448      2.00000
     37     -18.3010      2.00000
     38     -18.2763      2.00000
     39     -18.2144      2.00000
     40     -18.2067      2.00000
     41     -18.1291      2.00000
     42     -18.0964      2.00000
     43     -18.0369      2.00000
     44     -18.0310      2.00000
     45     -18.0169      2.00000
     46     -18.0029      2.00000
     47     -17.9808      2.00000
     48     -17.9150      2.00000
     49     -17.8514      2.00000
     50     -17.6454      2.00000
     51     -17.5888      2.00000
     52     -17.5038      2.00000
     53     -17.4741      2.00000
     54     -17.4728      2.00000
     55     -17.4551      2.00000
     56     -17.4463      2.00000
     57     -17.3902      2.00000
     58     -17.3743      2.00000
     59     -17.3489      2.00000
     60     -17.3281      2.00000
     61     -17.3229      2.00000
     62     -17.3047      2.00000
     63     -17.2872      2.00000
     64     -17.2500      2.00000
     65     -17.2313      2.00000
     66     -17.2169      2.00000
     67     -17.2084      2.00000
     68     -17.1954      2.00000
     69     -17.1869      2.00000
     70     -17.1717      2.00000
     71     -17.1651      2.00000
     72     -17.1552      2.00000
     73     -17.1298      2.00000
     74     -17.1242      2.00000
     75     -17.1004      2.00000
     76     -17.0907      2.00000
     77     -17.0701      2.00000
     78     -17.0591      2.00000
     79     -17.0560      2.00000
     80     -17.0399      2.00000
     81     -17.0293      2.00000
     82     -17.0192      2.00000
     83     -17.0151      2.00000
     84     -16.9941      2.00000
     85     -16.9867      2.00000
     86     -16.9761      2.00000
     87     -16.9736      2.00000
     88     -16.9682      2.00000
     89     -16.9491      2.00000
     90     -16.9483      2.00000
     91     -16.9367      2.00000
     92     -16.9220      2.00000
     93     -16.9157      2.00000
     94     -16.9080      2.00000
     95     -16.8863      2.00000
     96     -16.8761      2.00000
     97     -16.8674      2.00000
     98     -16.8556      2.00000
     99     -16.8452      2.00000
    100     -16.8349      2.00000
    101     -16.8335      2.00000
    102     -16.8126      2.00000
    103     -16.8109      2.00000
    104     -16.7966      2.00000
    105     -16.7840      2.00000
    106     -16.7792      2.00000
    107     -16.7739      2.00000
    108     -16.7682      2.00000
    109     -16.7507      2.00000
    110     -16.7485      2.00000
    111     -16.7372      2.00000
    112     -16.7336      2.00000
    113     -16.7163      2.00000
    114     -16.7075      2.00000
    115     -16.7040      2.00000
    116     -16.6938      2.00000
    117     -16.6801      2.00000
    118     -16.6735      2.00000
    119     -16.6626      2.00000
    120     -16.6423      2.00000
    121     -16.6267      2.00000
    122     -16.6231      2.00000
    123     -16.6046      2.00000
    124     -16.5931      2.00000
    125     -16.5900      2.00000
    126     -16.5806      2.00000
    127     -16.5731      2.00000
    128     -16.5598      2.00000
    129     -16.5494      2.00000
    130     -16.5478      2.00000
    131     -16.5346      2.00000
    132     -16.4955      2.00000
    133     -16.4744      2.00000
    134     -16.4465      2.00000
    135     -16.4370      2.00000
    136     -16.4075      2.00000
    137     -16.4010      2.00000
    138     -16.3718      2.00000
    139     -16.3438      2.00000
    140     -15.7548      2.00000
    141     -15.6852      2.00000
    142     -15.6511      2.00000
    143     -15.6042      2.00000
    144     -15.5517      2.00000
    145     -15.4980      2.00000
    146     -15.4900      2.00000
    147     -15.4550      2.00000
    148     -15.4493      2.00000
    149     -15.4100      2.00000
    150     -15.3919      2.00000
    151     -15.3834      2.00000
    152     -15.3486      2.00000
    153     -15.3386      2.00000
    154     -15.3259      2.00000
    155     -15.3161      2.00000
    156     -15.3050      2.00000
    157     -15.2810      2.00000
    158     -15.2448      2.00000
    159     -15.2309      2.00000
    160     -15.2145      2.00000
    161     -15.2116      2.00000
    162     -15.1983      2.00000
    163     -15.1890      2.00000
    164     -15.1740      2.00000
    165     -15.1727      2.00000
    166     -15.1672      2.00000
    167     -15.1551      2.00000
    168     -15.1342      2.00000
    169     -15.1073      2.00000
    170     -15.0953      2.00000
    171     -15.0859      2.00000
    172     -15.0767      2.00000
    173     -15.0502      2.00000
    174     -15.0462      2.00000
    175     -15.0365      2.00000
    176     -15.0092      2.00000
    177     -15.0000      2.00000
    178     -14.9870      2.00000
    179     -14.9786      2.00000
    180     -14.9555      2.00000
    181     -14.9364      2.00000
    182     -14.9217      2.00000
    183     -14.9117      2.00000
    184     -14.8950      2.00000
    185     -14.8880      2.00000
    186     -14.8685      2.00000
    187     -14.8564      2.00000
    188     -14.8426      2.00000
    189     -14.8283      2.00000
    190     -14.7966      2.00000
    191     -14.7717      2.00000
    192     -14.7609      2.00000
    193     -14.7529      2.00000
    194     -14.7252      2.00000
    195     -14.7174      2.00000
    196     -14.5736      2.00000
    197     -14.5277      2.00000
    198     -14.4608      2.00000
    199      -7.0057      2.00000
    200      -5.4132      2.00000
    201      -5.3233      2.00000
    202      -5.2183      2.00000
    203      -5.1016      2.00000
    204      -5.0698      2.00000
    205      -4.9949      2.00000
    206      -4.9726      2.00000
    207      -4.9650      2.00000
    208      -4.9348      2.00000
    209      -4.8829      2.00000
    210      -4.8008      2.00000
    211      -4.7899      2.00000
    212      -4.7530      2.00000
    213      -4.7059      2.00000
    214      -4.6780      2.00000
    215      -4.6607      2.00000
    216      -4.6033      2.00000
    217      -4.5382      2.00000
    218      -3.6777      2.00000
    219      -3.4954      2.00000
    220      -3.3785      2.00000
    221      -3.2525      2.00000
    222      -3.2359      2.00000
    223      -3.1340      2.00000
    224      -3.1161      2.00000
    225      -3.0860      2.00000
    226      -3.0701      2.00000
    227      -3.0447      2.00000
    228      -3.0124      2.00000
    229      -2.9904      2.00000
    230      -2.9707      2.00000
    231      -2.9622      2.00000
    232      -2.9455      2.00000
    233      -2.9251      2.00000
    234      -2.8956      2.00000
    235      -2.8716      2.00000
    236      -2.8454      2.00000
    237      -2.8019      2.00000
    238      -2.7861      2.00000
    239      -2.7650      2.00000
    240      -2.7424      2.00000
    241      -2.7382      2.00000
    242      -2.7355      2.00000
    243      -2.7208      2.00000
    244      -2.7090      2.00000
    245      -2.6870      2.00000
    246      -2.6671      2.00000
    247      -2.6571      2.00000
    248      -2.6296      2.00000
    249      -2.6266      2.00000
    250      -2.5995      2.00000
    251      -2.5910      2.00000
    252      -2.5609      2.00000
    253      -2.5577      2.00000
    254      -2.5516      2.00000
    255      -2.5141      2.00000
    256      -2.4977      2.00000
    257      -2.4758      2.00000
    258      -2.4429      2.00000
    259      -2.4202      2.00000
    260      -2.4090      2.00000
    261      -2.3947      2.00000
    262      -2.3821      2.00000
    263      -2.3456      2.00000
    264      -2.3334      2.00000
    265      -2.2936      2.00000
    266      -2.2735      2.00000
    267      -2.2598      2.00000
    268      -2.2253      2.00000
    269      -2.2066      2.00000
    270      -2.1798      2.00000
    271      -2.1736      2.00000
    272      -2.1452      2.00000
    273      -2.1198      2.00000
    274      -2.0858      2.00000
    275      -2.0358      2.00000
    276      -1.9732      2.00000
    277      -1.7638      2.00000
    278      -1.6541      2.00000
    279      -1.2147      2.00000
    280      -1.1320      2.00000
    281      -1.0521      2.00000
    282      -1.0486      2.00000
    283      -1.0005      2.00000
    284      -0.9647      2.00000
    285      -0.9503      2.00000
    286      -0.8696      2.00000
    287      -0.8530      2.00000
    288      -0.8077      2.00000
    289      -0.7982      2.00000
    290      -0.7795      2.00000
    291      -0.7612      2.00000
    292      -0.7378      2.00000
    293      -0.7162      2.00000
    294      -0.7023      2.00000
    295      -0.6970      2.00000
    296      -0.6777      2.00000
    297      -0.6653      2.00000
    298      -0.6325      2.00000
    299      -0.6241      2.00000
    300      -0.6178      2.00000
    301      -0.6077      2.00000
    302      -0.5587      2.00000
    303      -0.5467      2.00000
    304      -0.5358      2.00000
    305      -0.5220      2.00000
    306      -0.4919      2.00000
    307      -0.4611      2.00000
    308      -0.4480      2.00000
    309      -0.4367      2.00000
    310      -0.4246      2.00000
    311      -0.3851      2.00000
    312      -0.3753      2.00000
    313      -0.3654      2.00000
    314      -0.3472      2.00000
    315      -0.3406      2.00000
    316      -0.3142      2.00000
    317      -0.3067      2.00000
    318      -0.2996      2.00000
    319      -0.2863      2.00000
    320      -0.2777      2.00000
    321      -0.2664      2.00000
    322      -0.2343      2.00000
    323      -0.2260      2.00000
    324      -0.2143      2.00000
    325      -0.2063      2.00000
    326      -0.1955      2.00000
    327      -0.1791      2.00000
    328      -0.1596      2.00000
    329      -0.1388      2.00000
    330      -0.1287      2.00000
    331      -0.1163      2.00000
    332      -0.1137      2.00000
    333      -0.0868      2.00000
    334      -0.0626      2.00000
    335      -0.0417      2.00000
    336      -0.0061      2.00000
    337       0.0040      2.00000
    338       0.0175      2.00000
    339       0.0481      2.00000
    340       0.0546      2.00000
    341       0.0691      2.00000
    342       0.0879      2.00000
    343       0.0992      2.00000
    344       0.1297      2.00000
    345       0.1535      2.00000
    346       0.1786      2.00000
    347       0.2057      2.00000
    348       0.2152      2.00000
    349       0.2201      2.00000
    350       0.2459      2.00000
    351       0.2569      2.00000
    352       0.2822      2.00000
    353       0.3039      2.00000
    354       0.3369      2.00000
    355       0.3470      2.00000
    356       0.3827      2.00000
    357       0.4102      2.00000
    358       0.4182      2.00000
    359       0.4484      2.00000
    360       0.4771      2.00000
    361       0.4955      2.00000
    362       0.5263      2.00000
    363       0.5485      2.00000
    364       0.5596      2.00000
    365       0.6455      2.00000
    366       0.6753      2.00000
    367       0.6958      2.00000
    368       0.7096      2.00000
    369       0.7218      2.00000
    370       0.8602      2.00000
    371       0.8772      2.00000
    372       0.9092      2.00000
    373       0.9447      2.00000
    374       0.9851      2.00000
    375       1.0072      2.00000
    376       1.0156      2.00000
    377       1.0566      2.00000
    378       1.0656      2.00000
    379       1.0765      2.00000
    380       1.1126      2.00000
    381       1.1169      2.00000
    382       1.1238      2.00000
    383       1.1711      2.00000
    384       1.1793      2.00000
    385       1.2100      2.00000
    386       1.2194      2.00000
    387       1.2299      2.00000
    388       1.2422      2.00000
    389       1.2475      2.00000
    390       1.2634      2.00000
    391       1.2786      2.00000
    392       1.2866      2.00000
    393       1.3069      2.00000
    394       1.3335      2.00000
    395       1.3481      2.00000
    396       1.3589      2.00000
    397       1.3711      2.00000
    398       1.3922      2.00000
    399       1.4055      2.00000
    400       1.4079      2.00000
    401       1.4176      2.00000
    402       1.4328      2.00000
    403       1.4364      2.00000
    404       1.4584      2.00000
    405       1.4751      2.00000
    406       1.4820      2.00000
    407       1.4999      2.00000
    408       1.5098      2.00000
    409       1.5240      2.00000
    410       1.5453      2.00000
    411       1.5546      2.00000
    412       1.5700      2.00000
    413       1.5994      2.00000
    414       1.6049      2.00000
    415       1.6147      2.00000
    416       1.6188      2.00000
    417       1.6532      2.00000
    418       1.6553      2.00000
    419       1.6903      2.00000
    420       1.7066      2.00000
    421       1.7154      2.00000
    422       1.7352      2.00000
    423       1.7625      2.00000
    424       1.7796      2.00000
    425       1.7998      2.00000
    426       1.8122      2.00000
    427       1.8356      2.00000
    428       1.8779      2.00000
    429       1.9319      2.00000
    430       1.9654      2.00000
    431       1.9919      2.00000
    432       2.0403      2.00000
    433       7.1481      0.00000
    434       7.9394      0.00000
    435       7.9635      0.00000
    436       8.0689      0.00000
    437       8.1014      0.00000
    438       8.1459      0.00000
    439       8.2899      0.00000
    440       8.3131      0.00000
    441       8.3914      0.00000
    442       8.4682      0.00000
    443       8.4913      0.00000
    444       8.5118      0.00000
    445       8.5501      0.00000
    446       8.5770      0.00000
    447       8.5941      0.00000
    448       8.6146      0.00000
    449       8.6486      0.00000
    450       8.6719      0.00000
    451       8.6799      0.00000
    452       8.7284      0.00000
    453       8.7449      0.00000
    454       8.7991      0.00000
    455       8.8228      0.00000
    456       8.8344      0.00000
    457       8.8610      0.00000
    458       8.8776      0.00000
    459       8.9009      0.00000
    460       8.9362      0.00000
    461       8.9597      0.00000
    462       8.9776      0.00000
    463       9.0045      0.00000
    464       9.0066      0.00000
    465       9.0187      0.00000
    466       9.0454      0.00000
    467       9.0569      0.00000
    468       9.0954      0.00000
    469       9.1017      0.00000
    470       9.1163      0.00000
    471       9.1405      0.00000
    472       9.1605      0.00000
    473       9.1803      0.00000
    474       9.1966      0.00000
    475       9.2129      0.00000
    476       9.2238      0.00000
    477       9.2255      0.00000
    478       9.2410      0.00000
    479       9.2494      0.00000
    480       9.2685      0.00000
    481       9.2809      0.00000
    482       9.2948      0.00000
    483       9.3270      0.00000
    484       9.3358      0.00000
    485       9.3516      0.00000
    486       9.3618      0.00000
    487       9.3659      0.00000
    488       9.3871      0.00000
    489       9.3982      0.00000
    490       9.4203      0.00000
    491       9.4210      0.00000
    492       9.4323      0.00000
    493       9.4695      0.00000
    494       9.4741      0.00000
    495       9.4976      0.00000
    496       9.5137      0.00000
    497       9.5299      0.00000
    498       9.5448      0.00000
    499       9.5606      0.00000
    500       9.5619      0.00000
    501       9.5782      0.00000
    502       9.5807      0.00000
    503       9.6011      0.00000
    504       9.6139      0.00000
    505       9.6234      0.00000
    506       9.6371      0.00000
    507       9.6571      0.00000
    508       9.6694      0.00000
    509       9.6903      0.00000
    510       9.7023      0.00000
    511       9.7067      0.00000
    512       9.7165      0.00000
    513       9.7254      0.00000
    514       9.7549      0.00000
    515       9.7656      0.00000
    516       9.7828      0.00000
    517       9.7983      0.00000
    518       9.8190      0.00000
    519       9.8328      0.00000
    520       9.8418      0.00000
    521       9.8580      0.00000
    522       9.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16929.64972-16784.80278-15842.81199    40.99569   -13.53819   -50.22001
  Hartree  5569.95723  5634.59610  6095.62698    18.41725     3.03434   -22.27929
  E(xc)   -4053.74592 -4053.15207 -4048.86029     0.18092    -0.22579    -0.11421
  Local   -1917.96803 -2106.15323 -3454.79083   -50.33915    -0.76010    65.86128
  n-local -2183.56677 -2182.85196 -2199.81527     1.34426     0.97268    -0.43811
  augment  1164.25789  1162.84041  1165.46982    -0.77510     0.58565     0.50571
  Kinetic 15138.04806 15114.02013 15071.75331   -14.37882     9.09651     6.31814
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.76377   -51.59992   -49.52479    -4.55495    -0.83491    -0.36648
  in kB     -47.68478   -50.45817   -48.42895    -4.45416    -0.81643    -0.35837
  external pressure =      -48.86 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.375E+01 0.978E+02   -.113E+03 0.582E+01 -.124E+03   0.178E+02 -.957E+01 0.266E+02   -.456E-04 0.355E-04 -.308E-03
   0.997E+02 -.911E+00 0.106E+03   -.120E+03 0.834E+01 -.132E+03   0.205E+02 -.743E+01 0.264E+02   -.305E-04 -.310E-04 0.419E-03
   0.105E+03 0.404E+01 0.892E+02   -.123E+03 0.601E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   -.118E-03 0.132E-04 -.118E-03
   -.892E+02 0.270E+01 -.960E+02   0.105E+03 -.141E+02 0.122E+03   -.163E+02 0.114E+02 -.264E+02   -.153E-03 0.377E-04 -.148E-03
   -.108E+03 -.110E+01 -.104E+03   0.127E+03 -.809E+01 0.131E+03   -.189E+02 0.918E+01 -.275E+02   -.116E-03 -.134E-03 0.308E-03
   -.888E+02 -.187E+01 -.103E+03   0.105E+03 -.866E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.673E-04 -.362E-05 -.227E-03
   -.501E+02 0.790E+02 0.977E+02   0.509E+02 -.989E+02 -.124E+03   -.862E+00 0.199E+02 0.266E+02   0.326E-05 -.376E-04 -.299E-03
   -.583E+02 0.804E+02 0.105E+03   0.625E+02 -.101E+03 -.132E+03   -.423E+01 0.208E+02 0.268E+02   -.962E-04 0.910E-04 0.422E-03
   -.581E+02 0.896E+02 0.853E+02   0.585E+02 -.110E+03 -.110E+03   -.393E+00 0.203E+02 0.250E+02   0.319E-03 -.102E-03 -.912E-04
   0.425E+02 -.730E+02 -.921E+02   -.410E+02 0.926E+02 0.118E+03   -.153E+01 -.196E+02 -.263E+02   0.162E-03 -.133E-03 -.116E-03
   0.660E+02 -.853E+02 -.104E+03   -.685E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   0.111E-04 0.239E-04 0.315E-03
   0.452E+02 -.753E+02 -.103E+03   -.445E+02 0.950E+02 0.131E+03   -.636E+00 -.197E+02 -.274E+02   0.228E-04 -.836E-04 -.199E-03
   -.420E+02 -.821E+02 0.984E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.598E-04 0.423E-04 -.318E-03
   -.400E+02 -.839E+02 0.102E+03   0.572E+02 0.937E+02 -.129E+03   -.173E+02 -.983E+01 0.275E+02   0.835E-04 0.404E-03 0.363E-03
   -.451E+02 -.898E+02 0.987E+02   0.623E+02 0.993E+02 -.125E+03   -.172E+02 -.955E+01 0.259E+02   -.450E-04 0.292E-03 -.689E-04
   0.388E+02 0.717E+02 -.107E+03   -.557E+02 -.793E+02 0.134E+03   0.169E+02 0.758E+01 -.276E+02   0.762E-04 0.246E-03 -.183E-03
   0.509E+02 0.780E+02 -.977E+02   -.684E+02 -.871E+02 0.125E+03   0.175E+02 0.901E+01 -.276E+02   0.333E-04 0.304E-03 0.795E-05
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.132E+03   0.173E+02 0.899E+01 -.278E+02   0.470E-04 -.571E-05 -.286E-03
   -.913E+02 -.521E+01 0.999E+02   0.109E+03 -.385E+01 -.127E+03   -.174E+02 0.905E+01 0.273E+02   0.147E-03 0.724E-04 -.626E-03
   -.964E+02 -.306E+01 0.103E+03   0.113E+03 -.696E+01 -.132E+03   -.162E+02 0.100E+02 0.287E+02   -.367E-03 -.191E-03 0.988E-03
   -.927E+02 -.175E+01 0.995E+02   0.110E+03 -.788E+01 -.126E+03   -.171E+02 0.962E+01 0.263E+02   0.136E-04 -.474E-04 -.261E-03
   0.851E+02 -.302E+00 -.104E+03   -.101E+03 0.109E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.116E-04 0.290E-04 -.640E-03
   0.869E+02 -.634E+01 -.871E+02   -.101E+03 0.176E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.239E-03 0.520E-04 0.107E-02
   0.849E+02 0.454E+01 -.105E+03   -.101E+03 0.564E+01 0.133E+03   0.164E+02 -.102E+02 -.281E+02   -.164E-04 0.162E-03 -.338E-03
   0.525E+02 -.789E+02 0.995E+02   -.529E+02 0.990E+02 -.127E+03   0.402E+00 -.201E+02 0.272E+02   -.114E-03 0.559E-04 -.676E-03
   0.586E+02 -.765E+02 0.103E+03   -.580E+02 0.958E+02 -.131E+03   -.637E+00 -.194E+02 0.283E+02   0.242E-03 -.129E-03 0.980E-03
   0.503E+02 -.792E+02 0.998E+02   -.503E+02 0.988E+02 -.126E+03   0.361E-01 -.196E+02 0.266E+02   -.134E-04 -.479E-04 -.244E-03
   -.440E+02 0.749E+02 -.103E+03   0.426E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.272E+02   -.113E-04 0.214E-04 -.647E-03
   -.436E+02 0.805E+02 -.821E+02   0.403E+02 -.996E+02 0.108E+03   0.327E+01 0.191E+02 -.260E+02   0.278E-03 0.650E-05 0.101E-02
   -.473E+02 0.754E+02 -.104E+03   0.464E+02 -.952E+02 0.132E+03   0.875E+00 0.198E+02 -.282E+02   0.108E-05 0.362E-05 -.380E-03
   0.413E+02 0.841E+02 0.100E+03   -.580E+02 -.960E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.611E-04 -.200E-04 -.671E-03
   0.490E+02 0.746E+02 0.103E+03   -.657E+02 -.859E+02 -.129E+03   0.167E+02 0.112E+02 0.258E+02   0.277E-03 0.178E-02 0.897E-03
   0.454E+02 0.815E+02 0.960E+02   -.626E+02 -.916E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.640E-04 0.969E-04 -.314E-03
   -.440E+02 -.755E+02 -.103E+03   0.616E+02 0.846E+02 0.130E+03   -.176E+02 -.904E+01 -.270E+02   0.314E-04 -.495E-04 -.627E-03
   -.502E+02 -.681E+02 -.958E+02   0.678E+02 0.767E+02 0.121E+03   -.176E+02 -.865E+01 -.253E+02   0.460E-05 0.464E-03 0.118E-02
   -.420E+02 -.807E+02 -.102E+03   0.597E+02 0.906E+02 0.130E+03   -.177E+02 -.990E+01 -.279E+02   0.168E-05 -.244E-03 -.207E-03
   -.654E+02 -.238E+02 -.411E+01   0.911E+02 0.429E+02 0.445E+01   -.257E+02 -.191E+02 -.333E+00   -.530E-04 -.653E-04 -.495E-03
   -.743E+02 -.243E+02 -.110E+01   0.100E+03 0.438E+02 0.220E+01   -.259E+02 -.195E+02 -.108E+01   0.393E-04 -.662E-05 0.760E-03
   -.652E+02 -.245E+02 -.302E+01   0.912E+02 0.433E+02 0.353E+01   -.260E+02 -.188E+02 -.502E+00   0.123E-03 -.572E-04 -.381E-03
   0.630E+02 0.251E+02 0.208E+01   -.889E+02 -.439E+02 -.237E+01   0.259E+02 0.189E+02 0.292E+00   -.437E-05 -.758E-04 -.521E-03
   0.741E+02 0.234E+02 0.606E+01   -.983E+02 -.444E+02 -.671E+01   0.243E+02 0.210E+02 0.649E+00   -.256E-03 0.277E-04 0.732E-03
   0.637E+02 0.234E+02 -.867E+00   -.895E+02 -.426E+02 0.924E+00   0.257E+02 0.192E+02 -.583E-01   -.807E-04 -.773E-04 -.186E-03
   0.523E+02 -.412E+02 -.406E+01   -.818E+02 0.539E+02 0.418E+01   0.295E+02 -.128E+02 -.116E+00   0.103E-03 -.335E-05 -.478E-03
   0.541E+02 -.325E+02 -.220E+00   -.837E+02 0.458E+02 0.553E-01   0.295E+02 -.133E+02 0.174E+00   0.764E-04 -.528E-04 0.757E-03
   0.514E+02 -.467E+02 -.506E+00   -.807E+02 0.598E+02 0.106E+01   0.293E+02 -.131E+02 -.566E+00   0.170E-04 0.110E-04 -.323E-03
   -.520E+02 0.476E+02 0.110E+01   0.811E+02 -.603E+02 -.160E+01   -.291E+02 0.127E+02 0.497E+00   0.839E-04 0.903E-04 -.522E-03
   -.577E+02 0.203E+02 0.789E+01   0.885E+02 -.305E+02 -.847E+01   -.308E+02 0.102E+02 0.601E+00   0.807E-04 0.738E-03 0.550E-03
   -.526E+02 0.430E+02 -.906E+00   0.821E+02 -.557E+02 0.812E+00   -.295E+02 0.127E+02 0.973E-01   0.947E-04 0.413E-04 -.225E-03
   0.110E+02 0.663E+02 0.470E+00   -.730E+01 -.981E+02 -.705E+00   -.373E+01 0.318E+02 0.235E+00   -.256E-04 0.733E-04 -.468E-03
   -.320E-01 0.671E+02 0.942E+01   0.489E+01 -.988E+02 -.969E+01   -.482E+01 0.318E+02 0.251E+00   -.408E-03 -.243E-04 0.894E-03
   0.103E+02 0.695E+02 0.361E+00   -.663E+01 -.101E+03 -.295E+00   -.362E+01 0.318E+02 -.704E-01   -.879E-05 -.336E-04 -.310E-03
   -.874E+01 -.702E+02 -.835E+01   0.523E+01 0.102E+03 0.908E+01   0.351E+01 -.320E+02 -.734E+00   -.452E-05 0.101E-03 -.512E-03
   0.445E+01 -.638E+02 0.797E+00   -.109E+02 0.953E+02 -.874E+00   0.647E+01 -.316E+02 0.861E-01   -.338E-03 -.272E-04 0.660E-03
   -.104E+02 -.664E+02 -.402E+01   0.658E+01 0.983E+02 0.444E+01   0.379E+01 -.319E+02 -.408E+00   -.285E-04 0.105E-03 -.205E-03
   -.859E+02 0.128E+02 0.155E+01   0.114E+03 0.201E+01 -.248E+01   -.285E+02 -.148E+02 0.930E+00   0.245E-04 0.494E-04 -.432E-03
   -.826E+02 0.337E+01 0.274E+02   0.111E+03 0.122E+02 -.312E+02   -.279E+02 -.155E+02 0.380E+01   -.686E-04 -.124E-04 0.762E-03
   -.873E+02 0.142E+02 0.150E+00   0.116E+03 0.717E+00 -.768E+00   -.285E+02 -.149E+02 0.630E+00   -.137E-04 0.765E-04 -.388E-03
   0.849E+02 -.143E+02 -.164E+01   -.113E+03 -.478E+00 0.112E+01   0.286E+02 0.148E+02 0.530E+00   0.357E-04 0.708E-04 -.540E-03
   0.639E+02 0.691E+01 -.126E+02   -.900E+02 -.236E+02 0.145E+02   0.261E+02 0.167E+02 -.186E+01   -.101E-03 -.582E-04 0.748E-03
   0.854E+02 -.133E+02 0.572E+00   -.114E+03 -.155E+01 -.916E+00   0.284E+02 0.148E+02 0.350E+00   0.491E-04 0.311E-05 -.221E-03
   0.324E+02 -.804E+02 0.281E+01   -.595E+02 0.976E+02 -.387E+01   0.270E+02 -.172E+02 0.106E+01   -.504E-04 0.241E-04 -.440E-03
   0.369E+02 -.730E+02 0.123E+02   -.642E+02 0.900E+02 -.153E+02   0.273E+02 -.169E+02 0.295E+01   0.161E-03 -.982E-04 0.706E-03
   0.324E+02 -.843E+02 0.278E+01   -.596E+02 0.102E+03 -.368E+01   0.272E+02 -.175E+02 0.920E+00   -.469E-04 -.576E-05 -.440E-03
   -.339E+02 0.840E+02 -.982E+00   0.611E+02 -.102E+03 0.364E+00   -.272E+02 0.175E+02 0.631E+00   -.476E-04 0.106E-04 -.557E-03
   -.501E+02 0.565E+02 -.199E+01   0.779E+02 -.703E+02 0.326E+01   -.279E+02 0.138E+02 -.129E+01   0.299E-03 -.162E-03 0.777E-03
   -.314E+02 0.806E+02 -.227E+01   0.585E+02 -.979E+02 0.224E+01   -.270E+02 0.172E+02 0.292E-01   -.131E-04 0.243E-04 -.203E-03
   0.551E+02 0.677E+02 -.375E+01   -.566E+02 -.998E+02 0.350E+01   0.144E+01 0.321E+02 0.260E+00   0.206E-04 -.218E-04 -.457E-03
   0.677E+02 0.729E+02 -.217E+01   -.704E+02 -.105E+03 0.236E+01   0.277E+01 0.323E+02 -.166E+00   0.110E-03 0.644E-04 0.547E-03
   0.553E+02 0.659E+02 -.261E+01   -.568E+02 -.980E+02 0.293E+01   0.150E+01 0.322E+02 -.286E+00   -.339E-04 0.825E-04 -.529E-03
   -.527E+02 -.668E+02 0.985E+01   0.541E+02 0.986E+02 -.121E+02   -.142E+01 -.319E+02 0.223E+01   0.677E-04 -.439E-04 -.583E-03
   -.424E+02 -.608E+02 0.144E+02   0.422E+02 0.921E+02 -.162E+02   0.252E+00 -.314E+02 0.171E+01   -.326E-04 0.244E-03 0.103E-02
   -.546E+02 -.683E+02 0.339E+01   0.560E+02 0.100E+03 -.421E+01   -.139E+01 -.321E+02 0.826E+00   0.187E-04 -.370E-04 -.231E-03
   -.125E+00 0.249E+00 0.285E+02   0.215E+00 0.763E-01 -.614E+02   -.905E-01 -.326E+00 0.329E+02   -.453E-05 -.175E-04 -.421E-03
   -.173E+02 -.410E+02 0.146E+02   0.269E+02 0.630E+02 -.362E+02   -.958E+01 -.220E+02 0.215E+02   -.533E-03 -.131E-02 0.301E-02
   0.161E+01 0.269E+01 0.435E+02   -.178E+01 -.267E+01 -.765E+02   0.171E+00 -.207E-01 0.330E+02   -.314E-04 -.411E-05 -.731E-03
   0.565E+00 -.902E+00 0.251E+02   -.178E+00 0.209E+01 -.579E+02   -.392E+00 -.120E+01 0.328E+02   0.261E-04 0.309E-04 -.911E-03
   0.242E+02 0.518E+02 -.698E+01   -.394E+02 -.892E+02 -.572E+00   0.153E+02 0.375E+02 0.758E+01   -.753E-03 -.900E-03 0.221E-02
   0.107E+00 0.405E+00 0.318E+02   -.160E+00 -.298E+00 -.647E+02   0.534E-01 -.106E+00 0.329E+02   -.530E-05 -.274E-04 -.867E-04
   0.106E+03 0.449E+02 -.135E+01   -.104E+03 -.457E+02 0.139E+01   -.192E+01 0.825E+00 -.299E-01   0.344E-04 -.154E-04 -.855E-03
   0.986E+02 0.386E+02 0.233E+01   -.964E+02 -.390E+02 -.259E+01   -.220E+01 0.364E+00 0.239E+00   0.303E-03 0.925E-03 0.175E-02
   0.110E+03 0.478E+02 0.130E+02   -.108E+03 -.486E+02 -.123E+02   -.185E+01 0.774E+00 -.710E+00   0.620E-05 0.338E-03 -.830E-03
   -.107E+03 -.474E+02 -.404E+01   0.105E+03 0.482E+02 0.365E+01   0.197E+01 -.781E+00 0.402E+00   0.752E-04 -.861E-05 -.106E-02
   -.108E+03 -.567E+02 0.306E+01   0.105E+03 0.559E+02 -.267E+01   0.263E+01 0.850E+00 -.408E+00   -.995E-04 0.145E-03 0.141E-02
   -.108E+03 -.480E+02 0.990E+01   0.106E+03 0.488E+02 -.939E+01   0.198E+01 -.775E+00 -.505E+00   -.337E-05 -.134E-03 -.409E-03
   -.956E+02 0.700E+02 0.282E+00   0.952E+02 -.678E+02 -.245E+00   0.326E+00 -.212E+01 -.333E-01   0.682E-04 0.326E-04 -.809E-03
   -.911E+02 0.566E+02 -.499E+00   0.909E+02 -.549E+02 -.470E+00   0.245E+00 -.177E+01 0.946E+00   0.121E-03 -.129E-03 0.189E-02
   -.961E+02 0.752E+02 0.169E+02   0.960E+02 -.732E+02 -.162E+02   0.103E+00 -.205E+01 -.705E+00   -.117E-03 -.102E-03 -.706E-03
   0.889E+02 -.744E+02 -.326E+01   -.887E+02 0.723E+02 0.295E+01   -.212E+00 0.213E+01 0.318E+00   0.963E-04 0.376E-04 -.111E-02
   0.122E+03 -.567E+02 0.308E+01   -.119E+03 0.546E+02 -.282E+01   -.311E+01 0.215E+01 -.264E+00   0.246E-03 -.377E-03 0.135E-02
   0.954E+02 -.695E+02 0.718E+01   -.951E+02 0.674E+02 -.668E+01   -.315E+00 0.210E+01 -.495E+00   0.197E-04 0.616E-04 -.364E-03
   -.110E+02 -.118E+03 0.142E+01   0.935E+01 0.116E+03 -.133E+01   0.162E+01 0.134E+01 -.854E-01   -.931E-04 -.198E-04 -.816E-03
   0.987E+01 -.105E+03 -.126E+01   -.108E+02 0.104E+03 0.504E+00   0.868E+00 0.146E+01 0.745E+00   0.432E-03 0.170E-03 0.169E-02
   -.898E+01 -.118E+03 0.194E+02   0.733E+01 0.117E+03 -.187E+02   0.164E+01 0.118E+01 -.720E+00   -.434E-04 -.195E-03 -.616E-03
   0.150E+02 0.113E+03 -.936E+01   -.133E+02 -.112E+03 0.883E+01   -.174E+01 -.129E+01 0.542E+00   -.409E-04 0.109E-03 -.111E-02
   -.330E+02 0.123E+03 0.360E+01   0.323E+02 -.119E+03 -.356E+01   0.700E+00 -.349E+01 -.430E-01   0.791E-03 0.716E-04 0.135E-02
   0.120E+02 0.118E+03 0.718E+01   -.103E+02 -.116E+03 -.668E+01   -.164E+01 -.131E+01 -.489E+00   -.408E-04 0.209E-04 -.400E-03
   0.119E+01 0.582E+01 -.622E+02   -.870E+00 -.584E+01 0.617E+02   -.321E+00 0.142E-01 0.462E+00   -.750E-04 -.321E-04 0.131E-03
   -.117E+02 0.280E+01 -.402E+02   0.114E+02 -.284E+01 0.409E+02   0.321E+00 0.205E-01 -.674E+00   0.225E-03 0.679E-05 -.890E-04
   0.160E+01 0.105E+01 -.527E+02   -.154E+01 -.103E+01 0.531E+02   -.549E-01 -.209E-01 -.360E+00   0.177E-04 0.247E-04 -.562E-03
   0.340E+01 0.153E+02 0.391E+02   -.332E+01 -.150E+02 -.399E+02   -.887E-01 -.333E+00 0.752E+00   0.176E-03 -.520E-04 -.221E-04
   0.226E+01 -.710E+01 0.642E+02   -.253E+01 0.710E+01 -.633E+02   0.259E+00 -.140E-02 -.846E+00   -.113E-03 0.158E-03 -.247E-04
   -.452E+00 -.398E+00 0.512E+02   0.468E+00 0.394E+00 -.512E+02   -.175E-01 0.528E-02 -.659E-01   0.440E-05 0.551E-04 -.545E-03
   0.472E+01 0.131E+01 -.639E+02   -.458E+01 -.131E+01 0.637E+02   -.136E+00 -.605E-02 0.211E+00   -.292E-05 0.108E-03 -.120E-02
   0.802E+01 -.180E+02 -.501E+02   -.834E+01 0.178E+02 0.496E+02   0.307E+00 0.256E+00 0.550E+00   -.199E-04 0.127E-03 0.213E-02
   0.207E+01 0.644E+00 -.417E+02   -.203E+01 -.635E+00 0.426E+02   -.407E-01 -.160E-01 -.911E+00   -.957E-04 0.180E-03 -.511E-03
   -.625E+01 0.277E+01 0.418E+02   0.620E+01 -.277E+01 -.423E+02   0.430E-01 -.509E-02 0.449E+00   0.370E-04 -.143E-04 -.123E-02
   -.155E+02 0.253E+02 0.442E+02   0.155E+02 -.251E+02 -.451E+02   0.528E-01 -.215E+00 0.910E+00   0.126E-03 -.278E-03 0.221E-02
   -.308E+01 -.172E+01 0.650E+02   0.299E+01 0.174E+01 -.643E+02   0.889E-01 -.116E-01 -.641E+00   0.127E-03 -.573E-04 -.647E-03
   0.102E+02 0.410E+02 -.523E+00   -.112E+02 -.403E+02 0.663E+00   0.101E+01 -.759E+00 -.123E+00   -.201E-05 0.163E-04 -.346E-03
   0.766E+01 0.316E+02 0.116E+02   -.879E+01 -.311E+02 -.116E+02   0.116E+01 -.572E+00 -.650E-01   -.548E-05 -.656E-04 0.662E-03
   0.866E+01 0.430E+02 -.188E+01   -.963E+01 -.421E+02 0.239E+01   0.974E+00 -.798E+00 -.509E+00   0.437E-04 -.307E-04 -.244E-03
   -.692E+01 -.433E+02 -.406E+00   0.792E+01 0.424E+02 0.306E+00   -.101E+01 0.852E+00 0.102E+00   0.732E-05 -.279E-06 -.416E-03
   -.203E+02 -.371E+02 -.160E+01   0.221E+02 0.361E+02 0.151E+01   -.177E+01 0.106E+01 0.572E-01   0.182E-04 -.123E-03 0.577E-03
   -.976E+01 -.414E+02 0.447E+00   0.108E+02 0.406E+02 -.641E-01   -.102E+01 0.753E+00 -.365E+00   0.933E-05 -.118E-04 -.133E-03
   -.409E+02 -.130E+02 -.306E+00   0.407E+02 0.117E+02 0.450E+00   0.178E+00 0.130E+01 -.124E+00   -.471E-04 -.216E-05 -.333E-03
   -.400E+02 -.113E+02 0.753E+01   0.399E+02 0.102E+02 -.785E+01   0.956E-01 0.116E+01 0.306E+00   0.167E-04 0.453E-04 0.690E-03
   -.422E+02 -.134E+02 -.193E+01   0.419E+02 0.122E+02 0.260E+01   0.286E+00 0.119E+01 -.665E+00   0.249E-04 0.280E-04 -.246E-03
   0.414E+02 0.144E+02 0.171E+01   -.411E+02 -.132E+02 -.172E+01   -.275E+00 -.126E+01 0.145E-01   -.498E-04 -.270E-04 -.405E-03
   0.495E+02 0.314E+01 0.125E+01   -.494E+02 -.103E+01 -.116E+01   -.914E-01 -.208E+01 -.114E+00   0.129E-04 0.143E-04 0.533E-03
   0.413E+02 0.121E+02 -.180E+00   -.412E+02 -.109E+02 0.505E+00   -.148E+00 -.127E+01 -.312E+00   -.394E-04 -.189E-04 -.144E-03
   0.316E+02 -.281E+02 -.210E+01   -.305E+02 0.286E+02 0.225E+01   -.115E+01 -.494E+00 -.132E+00   0.277E-04 -.184E-04 -.345E-03
   0.300E+02 -.236E+02 -.144E+01   -.294E+02 0.238E+02 0.828E+00   -.622E+00 -.317E+00 0.613E+00   -.429E-04 0.798E-04 0.652E-03
   0.318E+02 -.327E+02 0.560E+00   -.306E+02 0.331E+02 0.377E-01   -.121E+01 -.414E+00 -.609E+00   -.529E-04 -.221E-04 -.298E-03
   -.303E+02 0.286E+02 -.410E+00   0.291E+02 -.292E+02 0.318E+00   0.129E+01 0.591E+00 0.953E-01   -.108E-04 -.440E-04 -.412E-03
   -.209E+02 0.173E+02 0.950E+01   0.201E+02 -.185E+02 -.860E+01   0.737E+00 0.114E+01 -.916E+00   -.134E-03 0.101E-03 0.478E-03
   -.318E+02 0.289E+02 -.282E+00   0.306E+02 -.294E+02 0.737E+00   0.118E+01 0.491E+00 -.434E+00   0.256E-04 0.259E-04 -.134E-03
   0.108E+01 0.181E+01 -.760E+02   -.120E+01 -.208E+01 0.838E+02   0.102E+00 0.261E+00 -.784E+01   -.384E-05 -.125E-04 -.316E-04
   -.731E+01 -.175E+02 -.706E+02   0.858E+01 0.207E+02 0.778E+02   -.128E+01 -.309E+01 -.732E+01   -.496E-04 -.453E-04 0.840E-04
   -.140E+00 0.142E+00 -.755E+02   0.154E+00 -.162E+00 0.834E+02   -.137E-01 0.183E-01 -.786E+01   -.121E-06 -.295E-05 -.283E-04
   0.188E+00 0.686E+00 -.754E+02   -.216E+00 -.760E+00 0.833E+02   0.254E-01 0.701E-01 -.787E+01   -.126E-05 -.407E-05 -.118E-03
   -.120E+02 -.269E+02 0.520E+02   0.139E+02 0.319E+02 -.578E+02   -.189E+01 -.479E+01 0.571E+01   -.200E-04 0.246E-04 0.124E-03
   -.656E-01 0.621E+00 -.746E+02   0.856E-01 -.675E+00 0.825E+02   -.234E-01 0.486E-01 -.785E+01   -.363E-05 -.235E-05 -.476E-04
   0.157E+02 0.316E+02 -.535E+02   -.179E+02 -.365E+02 0.589E+02   0.225E+01 0.516E+01 -.534E+01   0.833E-05 0.173E-04 0.196E-03
 -----------------------------------------------------------------------------------------------
   -.196E+01 -.114E+02 -.120E+03   0.153E-12 -.121E-12 0.419E-12   0.195E+01 0.114E+02 0.120E+03   0.900E-03 0.280E-02 0.260E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84599      0.70608      0.42635        -0.003327      0.002198     -0.004729
      2.68555      0.61555      7.41008         0.024002     -0.001649     -0.007428
      2.84030      0.68838     14.24137         0.017296     -0.003534      0.013566
      1.89348      7.54810      6.38999         0.008867     -0.005357     -0.007785
      2.03531      7.57293     13.26913         0.030749     -0.009095      0.008253
      1.89052      7.55970     20.20740         0.000428      0.002726     -0.008699
      7.57222      2.12668      0.43926        -0.001705     -0.002545     -0.003731
      7.69899      2.08157      7.41952        -0.008452      0.014219     -0.000897
      7.50898      2.11868     14.26838        -0.022557      0.015627      0.011031
     -2.65161      6.12905      6.35726        -0.015570      0.005074      0.000650
     -2.85097      6.22429     13.24452        -0.005926      0.006325     -0.000149
     -2.70919      6.14189     20.19523        -0.006059     -0.003720     -0.010422
      3.95477      5.47097      0.42166         0.001725     -0.002447     -0.006106
      3.96006      5.42231      7.33231        -0.016469     -0.046157     -0.001740
      3.93813      5.40326     14.23003        -0.011986     -0.038658     -0.003582
      0.84392      2.94203      6.42964        -0.005830     -0.016171      0.001114
      0.78142      2.71776     13.32806        -0.019203     -0.010917      0.034055
      0.83861      2.88996     20.21803         0.005726      0.007252     -0.002343
      1.94580      7.62967      3.89293        -0.007613     -0.009900     -0.009403
      1.90872      7.54653     10.77564         0.039188      0.014107      0.017148
      1.93026      7.59423     17.70595        -0.002779     -0.003930     -0.004389
      2.93147      0.74344      2.92882         0.002015     -0.005084     -0.003837
      2.99680      0.74747      9.89034         0.027016     -0.012491     -0.001516
      2.89457      0.70467     16.74364         0.007991     -0.015982      0.003774
     -2.71735      6.16674      3.85924         0.006801     -0.001966     -0.004926
     -2.70808      6.16134     10.75671        -0.028894      0.009191      0.005333
     -2.73800      6.15117     17.69247         0.002357      0.001085     -0.004863
      7.47124      2.17065      2.93891        -0.001174      0.002453     -0.003754
      7.35794      2.20475      9.88956        -0.023541     -0.002212      0.000129
      7.45922      2.15796     16.76636         0.001071      0.006130      0.003882
      0.84049      2.74599      3.92596        -0.009538     -0.003711     -0.001832
      0.75672      2.54314     10.87558        -0.009943     -0.116818      0.041423
      0.82164      2.81259     17.71889        -0.003984     -0.001885      0.004783
      3.97140      5.42930      2.92388        -0.005802      0.002308     -0.005690
      3.96273      5.44932      9.84147         0.010699     -0.013093      0.004996
      3.95669      5.42468     16.73745        -0.006705      0.019982     -0.010502
     -0.82740      4.04018      1.69134        -0.003160      0.000156      0.003601
     -0.83505      4.04230      8.68349        -0.003019     -0.003875      0.017610
     -0.84932      4.01938     15.50355         0.008742      0.017522      0.002088
      5.64461      4.27008      5.10644         0.000187      0.005408     -0.004249
      5.65383      4.22511     12.00572         0.005804     -0.008506      0.001489
      5.62834      4.25358     18.94227        -0.007649     -0.001406     -0.001738
      1.72424      5.54786      1.68120        -0.000841     -0.003924      0.000705
      1.72288      5.56963      8.59303         0.000265      0.002474      0.009793
      1.71293      5.52571     15.49314        -0.023449     -0.001569     -0.008759
      3.07395      2.75359      5.15567        -0.012045     -0.007366     -0.003041
      3.03999      2.69854     12.05542        -0.016685     -0.056972      0.017337
      3.07000      2.75707     18.94328         0.004309     -0.002783      0.003467
     -0.84747      7.01314      1.65924         0.000087      0.000797     -0.000304
     -0.85145      7.00330      8.59295         0.032730     -0.000687     -0.013156
     -0.87270      6.98217     15.47123         0.013521     -0.026884     -0.004458
      5.67511      1.31528      5.17510         0.001375     -0.011505     -0.000744
      5.64569      1.25409     12.05893         0.022182     -0.000647      0.009032
      5.64454      1.28955     18.95949        -0.000730      0.002443      0.003825
      5.04129      1.05143      1.61923        -0.000365     -0.000429      0.000936
      4.98319      1.06107      8.42439         0.016758      0.007030     -0.010669
      5.02207      1.02057     15.44455         0.003804     -0.009743      0.012143
     -0.23810      7.28190      5.11031        -0.003308     -0.006701      0.008809
     -0.16556      7.19064     12.12413         0.028602     -0.004010     -0.009759
     -0.24405      7.25091     18.92442        -0.000329     -0.002485      0.005349
      6.16427      3.85283      1.62304        -0.002420     -0.000258      0.002624
      6.16981      3.84302      8.45529        -0.007117      0.008219     -0.004919
      6.14237      3.85216     15.45626         0.000092      0.005532      0.020375
     -1.34505      4.43272      5.07642        -0.003051     -0.001292      0.012711
     -1.37360      4.52780     12.10284         0.003117      0.017695     -0.019084
     -1.36493      4.44363     18.92951        -0.001979      0.000329      0.002270
      3.16368      3.42277      1.65579         0.000695     -0.002473      0.005268
      3.11768      3.41872      8.61550        -0.025044     -0.009883      0.026440
      3.14388      3.39451     15.49450        -0.003083      0.000507      0.028286
      1.62947      4.87343      5.05052        -0.006860     -0.006416      0.009611
      1.52969      4.72940     11.98594        -0.009869     -0.061102     -0.046276
      1.62707      4.87850     18.90934         0.001445      0.001544     -0.000595
      0.01436      0.01501      1.90578        -0.000532     -0.000580     -0.016573
      4.71048      8.15154      8.96240         0.013672      0.036064     -0.138380
      4.76812      8.27556     15.72140        -0.000523      0.001600      0.014097
      0.01468      0.00125      5.37047        -0.004933     -0.007263     -0.000719
      9.55203      0.02178     12.10798         0.057139      0.076768      0.038959
      0.00644      0.01024     19.16777        -0.000262      0.001029     -0.015292
      1.20499      2.08690      1.66958         0.000074     -0.001224      0.006541
      1.11989      1.99995      8.58269         0.001181     -0.017488     -0.015894
      1.19757      2.06209     15.55994         0.006053     -0.013854      0.016999
      3.58299      6.21420      5.09056        -0.003561     -0.008630      0.003669
      3.50110      6.03022     12.05318         0.005563     -0.006252     -0.012962
      3.58417      6.20963     18.95348         0.000772      0.000243      0.002291
      7.17292      0.01679      1.65858        -0.000753     -0.000932      0.003197
      7.11010      0.02050      8.53560        -0.002340     -0.003457     -0.022134
      7.16311      0.00329     15.52546         0.007206      0.004189      0.004836
      2.39513      0.01862      5.08769        -0.003329     -0.002811      0.005084
      2.64129     -0.01174     12.04022         0.009386      0.006536     -0.002876
      2.40006      0.00691     18.95711         0.000172     -0.002384      0.006091
     -3.56974      6.21510      1.64675        -0.000588     -0.000882      0.003783
     -3.47935      6.19715      8.48937        -0.040989     -0.006983     -0.012386
      5.96313      6.21297     15.50883        -0.005924      0.005118     -0.002270
     -1.18384      2.06987      5.10478        -0.005944     -0.005418      0.006441
      8.05009      2.28493     12.06286        -0.061575      0.015929     -0.001142
     -1.19157      2.08250     18.96657         0.000216      0.000917      0.007975
      0.03458      5.50562      6.82496        -0.000429     -0.009800      0.005624
      0.01900      5.47320     13.83219         0.003716     -0.015197     -0.011021
      0.01831      5.52084     20.68691         0.000208     -0.002976      0.006797
      4.74625      2.85552      6.79255        -0.013041      0.004993     -0.001555
      4.74209      2.77203     13.78496        -0.006868     -0.002236      0.015528
      4.77407      2.78263     20.66111        -0.000769      0.001164      0.007510
      4.80127      2.75970      3.38168         0.000257     -0.004818      0.004917
      4.76436      2.72576     10.25547        -0.008622     -0.009149     -0.004602
      4.78993      2.75173     17.25088         0.003125     -0.006785      0.007235
      0.00150      5.56206      3.36096        -0.003049     -0.000569      0.006669
     -0.00132      5.57995     10.28371        -0.003240      0.010482     -0.009781
     -0.01072      5.52763     17.23451        -0.000924      0.000862      0.004639
      3.68787      0.27151      1.65730         0.000994     -0.004604      0.017128
      3.65240      0.25682      8.56692         0.020870     -0.004454     -0.015539
      3.66834      0.24212     15.48439         0.003208      0.026907     -0.000514
      1.12024      8.05247      5.13813        -0.003740      0.007864      0.002029
      1.17054      8.00335     12.06032         0.032411     -0.005440     -0.024819
      1.10939      8.03115     18.95374         0.005709     -0.008334      0.018399
      7.51541      3.06954      1.67270        -0.000372      0.000900      0.019896
      7.51527      3.06686      8.60058        -0.007554      0.000477     -0.010046
      7.48660      3.06055     15.50991        -0.037232     -0.011708      0.007504
     -2.68914      5.22680      5.09324        -0.013316     -0.010355      0.003531
     -2.75093      5.27452     12.02785        -0.010767      0.020984     -0.025295
     -2.71734      5.22628     18.94389         0.002801      0.011263      0.013928
      3.16836      4.98506      1.67149        -0.003275      0.001204      0.018841
      3.15609      4.98171      8.58589        -0.013080     -0.023580     -0.001867
      3.15409      4.95614     15.50169         0.029788     -0.022930     -0.011694
      1.62576      3.31250      5.13689         0.003552     -0.011982      0.002371
      1.56083      3.16530     12.06289        -0.010725     -0.052351     -0.013064
      1.62498      3.31682     18.95236        -0.011235     -0.001659      0.020113
     -4.77380      8.24087      6.34801        -0.012175     -0.013083      0.021661
      0.16832      0.43048     12.98845        -0.000275      0.081542     -0.112301
      0.00816      0.00771     20.14651        -0.000225     -0.002309      0.012249
      0.01125      0.00596      2.88374        -0.002616     -0.003389      0.014033
      0.25556      0.67136     11.39930         0.037718      0.177756     -0.044995
      4.77148      8.27030     16.70085        -0.003349     -0.004726      0.022132
      4.42751      7.49814      9.63745         0.070752      0.195705      0.037186
 -----------------------------------------------------------------------------------
    total drift:                               -0.001372     -0.001345     -0.001724


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.45490069 eV

  energy  without entropy=     -941.45490069  energy(sigma->0) =     -941.45490069
 
 d Force = 0.1384282E-01[ 0.134E-01, 0.143E-01]  d Energy = 0.1386086E-01-0.180E-04
 d Force =-0.1038900E+00[-0.121E+00,-0.863E-01]  d Ewald  =-0.1038628E+00-0.273E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.76377     -4.55494     -0.36648
     -4.55495    -51.59992     -0.83491
     -0.36648     -0.83491    -49.52479
  FORCES: max atom, RMS     0.211398    0.039718
  FORCE total and by dimension    0.458045    0.195705
  Stress total and by dimension   86.811981   51.599923
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.101E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2481
 eigenvalue spectrum of G is  0.0193  0.4769


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61465.55 KBytes
  max/ min on nodes  :       5755.75       4784.80

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.09: real time   13.15


----------------------------------------- Iteration   41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.66

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) : 0.3662484E-02  (-0.2204435E-01)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8774692 magnetization 

 Broyden mixing:
  rms(total) = 0.15493E-01    rms(broyden)= 0.15439E-01
  rms(prec ) = 0.15680E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.27494954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80111667
  PAW double counting   =    101755.32795958  -101751.68642678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94185926
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45123891 eV

  energy without entropy =     -941.45123891  energy(sigma->0) =     -941.45123891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5091999E-03  (-0.6066422E-03)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8773343 magnetization 

 Broyden mixing:
  rms(total) = 0.60693E-02    rms(broyden)= 0.60524E-02
  rms(prec ) = 0.64144E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0626
  1.0626

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.23431692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79854069
  PAW double counting   =    101755.99719349  -101752.35638181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97970398
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45174811 eV

  energy without entropy =     -941.45174811  energy(sigma->0) =     -941.45174811


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.19

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) : 0.7848324E-04  (-0.1848424E-04)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8773090 magnetization 

 Broyden mixing:
  rms(total) = 0.33375E-02    rms(broyden)= 0.33349E-02
  rms(prec ) = 0.35562E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5705
  1.0075  2.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.22869616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79806274
  PAW double counting   =    101756.09858523  -101752.45770567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98483619
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45166963 eV

  energy without entropy =     -941.45166963  energy(sigma->0) =     -941.45166963


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4099
 total energy-change (2. order) : 0.2054605E-04  (-0.1395019E-04)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772855 magnetization 

 Broyden mixing:
  rms(total) = 0.87299E-03    rms(broyden)= 0.87058E-03
  rms(prec ) = 0.95682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4295
  2.1084  1.0900  1.0900

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.22841988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79789155
  PAW double counting   =    101756.28496326  -101752.64376141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98524303
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45164908 eV

  energy without entropy =     -941.45164908  energy(sigma->0) =     -941.45164908


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4505
 total energy-change (2. order) : 0.2698886E-05  (-0.1164829E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772979 magnetization 

 Broyden mixing:
  rms(total) = 0.40986E-03    rms(broyden)= 0.40940E-03
  rms(prec ) = 0.45370E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  2.3227  0.9700  1.1382  1.1382

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.22670081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79775084
  PAW double counting   =    101756.32706452  -101752.68556717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98711418
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45164638 eV

  energy without entropy =     -941.45164638  energy(sigma->0) =     -941.45164638


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   41(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2543
 total energy-change (2. order) : 0.2487941E-06  (-0.1592491E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772979 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.74548005
  -Hartree energ DENC   =    -17300.22723041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.79775654
  PAW double counting   =    101756.35758462  -101752.71591368
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98676363
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45164613 eV

  energy without entropy =     -941.45164613  energy(sigma->0) =     -941.45164613


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2409       2 -71.5864       3 -71.5890       4 -71.3424       5 -71.8094
       6 -71.2533       7 -71.2275       8 -71.5685       9 -71.6384      10 -71.3692
      11 -71.7211      12 -71.2550      13 -71.2434      14 -71.5052      15 -71.6252
      16 -71.3150      17 -71.8010      18 -71.2504      19 -71.2995      20 -71.8154
      21 -71.3291      22 -71.2226      23 -71.6317      24 -71.4589      25 -71.3302
      26 -71.7499      27 -71.3223      28 -71.2113      29 -71.6823      30 -71.4763
      31 -71.2883      32 -71.9597      33 -71.3458      34 -71.2213      35 -71.6612
      36 -71.4723      37 -71.4530      38 -71.8130      39 -71.7672      40 -71.5788
      41 -72.0533      42 -71.5217      43 -71.4582      44 -71.7311      45 -71.7848
      46 -71.5804      47 -72.0073      48 -71.5272      49 -71.4634      50 -71.8157
      51 -71.7456      52 -71.5469      53 -72.1182      54 -71.5209      55 -71.4382
      56 -71.8088      57 -71.7202      58 -71.5224      59 -72.1653      60 -71.4991
      61 -71.4265      62 -71.7994      63 -71.7345      64 -71.5374      65 -72.0754
      66 -71.4980      67 -71.4368      68 -71.7207      69 -71.7481      70 -71.5326
      71 -72.1190      72 -71.5018      73 -70.9084      74 -71.1716      75 -71.1754
      76 -71.0267      77 -74.5075      78 -70.9670      79 -44.3229      80 -44.8971
      81 -44.5048      82 -44.4294      83 -45.1902      84 -44.3889      85 -44.3181
      86 -44.6092      87 -44.5646      88 -44.4399      89 -45.0228      90 -44.3775
      91 -44.3109      92 -44.6912      93 -44.5782      94 -44.4357      95 -45.1064
      96 -44.3712      97 -44.8786      98 -45.0065      99 -44.6525     100 -44.6947
     101 -45.0205     102 -44.5705     103 -44.7018     104 -45.1237     105 -44.8034
     106 -44.5848     107 -45.0074     108 -44.7217     109 -86.2755     110 -86.6421
     111 -86.5629     112 -86.3643     113 -86.8953     114 -86.3359     115 -86.2679
     116 -86.6464     117 -86.5833     118 -86.3839     119 -86.8258     120 -86.3346
     121 -86.2756     122 -86.5969     123 -86.5877     124 -86.3689     125 -86.9142
     126 -86.3403     127 -35.7428     128 -38.1454     129 -35.6730     130 -35.6312
     131 -37.8341     132 -35.8688     133 -35.9596
 
 
 
 E-fermi :   2.2825     XC(G=0): -10.0047     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3116      2.00000
      2     -36.2538      2.00000
      3     -36.2310      2.00000
      4     -36.1690      2.00000
      5     -36.1381      2.00000
      6     -36.1353      2.00000
      7     -36.1249      2.00000
      8     -36.0035      2.00000
      9     -35.9839      2.00000
     10     -35.9153      2.00000
     11     -35.8408      2.00000
     12     -35.8271      2.00000
     13     -35.8167      2.00000
     14     -35.8068      2.00000
     15     -35.7641      2.00000
     16     -35.7391      2.00000
     17     -35.7041      2.00000
     18     -35.7032      2.00000
     19     -35.6917      2.00000
     20     -35.6892      2.00000
     21     -35.6384      2.00000
     22     -35.5628      2.00000
     23     -35.5579      2.00000
     24     -35.5532      2.00000
     25     -35.5132      2.00000
     26     -35.5023      2.00000
     27     -35.4963      2.00000
     28     -35.4463      2.00000
     29     -35.4419      2.00000
     30     -35.4356      2.00000
     31     -19.2256      2.00000
     32     -18.6403      2.00000
     33     -18.5583      2.00000
     34     -18.4967      2.00000
     35     -18.3607      2.00000
     36     -18.3402      2.00000
     37     -18.3127      2.00000
     38     -18.2720      2.00000
     39     -18.2309      2.00000
     40     -18.2142      2.00000
     41     -18.1062      2.00000
     42     -18.0727      2.00000
     43     -18.0500      2.00000
     44     -18.0372      2.00000
     45     -18.0127      2.00000
     46     -18.0109      2.00000
     47     -17.9679      2.00000
     48     -17.8892      2.00000
     49     -17.8838      2.00000
     50     -17.6756      2.00000
     51     -17.5906      2.00000
     52     -17.5273      2.00000
     53     -17.5027      2.00000
     54     -17.4874      2.00000
     55     -17.4365      2.00000
     56     -17.4157      2.00000
     57     -17.3816      2.00000
     58     -17.3691      2.00000
     59     -17.3594      2.00000
     60     -17.3398      2.00000
     61     -17.2980      2.00000
     62     -17.2934      2.00000
     63     -17.2880      2.00000
     64     -17.2736      2.00000
     65     -17.2547      2.00000
     66     -17.2279      2.00000
     67     -17.2021      2.00000
     68     -17.1927      2.00000
     69     -17.1857      2.00000
     70     -17.1592      2.00000
     71     -17.1522      2.00000
     72     -17.1377      2.00000
     73     -17.1251      2.00000
     74     -17.1189      2.00000
     75     -17.0856      2.00000
     76     -17.0739      2.00000
     77     -17.0675      2.00000
     78     -17.0636      2.00000
     79     -17.0522      2.00000
     80     -17.0451      2.00000
     81     -17.0345      2.00000
     82     -17.0321      2.00000
     83     -17.0220      2.00000
     84     -16.9986      2.00000
     85     -16.9857      2.00000
     86     -16.9719      2.00000
     87     -16.9695      2.00000
     88     -16.9480      2.00000
     89     -16.9448      2.00000
     90     -16.9441      2.00000
     91     -16.9376      2.00000
     92     -16.9211      2.00000
     93     -16.9088      2.00000
     94     -16.9005      2.00000
     95     -16.8767      2.00000
     96     -16.8718      2.00000
     97     -16.8659      2.00000
     98     -16.8562      2.00000
     99     -16.8516      2.00000
    100     -16.8474      2.00000
    101     -16.8286      2.00000
    102     -16.8228      2.00000
    103     -16.8156      2.00000
    104     -16.8048      2.00000
    105     -16.7947      2.00000
    106     -16.7827      2.00000
    107     -16.7694      2.00000
    108     -16.7655      2.00000
    109     -16.7603      2.00000
    110     -16.7516      2.00000
    111     -16.7351      2.00000
    112     -16.7248      2.00000
    113     -16.7026      2.00000
    114     -16.6972      2.00000
    115     -16.6942      2.00000
    116     -16.6845      2.00000
    117     -16.6806      2.00000
    118     -16.6762      2.00000
    119     -16.6611      2.00000
    120     -16.6600      2.00000
    121     -16.6387      2.00000
    122     -16.6284      2.00000
    123     -16.6017      2.00000
    124     -16.5989      2.00000
    125     -16.5883      2.00000
    126     -16.5786      2.00000
    127     -16.5672      2.00000
    128     -16.5644      2.00000
    129     -16.5501      2.00000
    130     -16.5462      2.00000
    131     -16.5396      2.00000
    132     -16.4827      2.00000
    133     -16.4754      2.00000
    134     -16.4535      2.00000
    135     -16.4311      2.00000
    136     -16.4283      2.00000
    137     -16.4065      2.00000
    138     -16.3543      2.00000
    139     -16.3486      2.00000
    140     -15.7466      2.00000
    141     -15.6803      2.00000
    142     -15.6709      2.00000
    143     -15.6448      2.00000
    144     -15.5582      2.00000
    145     -15.5023      2.00000
    146     -15.4701      2.00000
    147     -15.4436      2.00000
    148     -15.4207      2.00000
    149     -15.3949      2.00000
    150     -15.3853      2.00000
    151     -15.3660      2.00000
    152     -15.3566      2.00000
    153     -15.3534      2.00000
    154     -15.3399      2.00000
    155     -15.3123      2.00000
    156     -15.2962      2.00000
    157     -15.2800      2.00000
    158     -15.2484      2.00000
    159     -15.2381      2.00000
    160     -15.2045      2.00000
    161     -15.1958      2.00000
    162     -15.1899      2.00000
    163     -15.1799      2.00000
    164     -15.1747      2.00000
    165     -15.1701      2.00000
    166     -15.1587      2.00000
    167     -15.1454      2.00000
    168     -15.1321      2.00000
    169     -15.1251      2.00000
    170     -15.0979      2.00000
    171     -15.0932      2.00000
    172     -15.0693      2.00000
    173     -15.0623      2.00000
    174     -15.0600      2.00000
    175     -15.0210      2.00000
    176     -14.9902      2.00000
    177     -14.9727      2.00000
    178     -14.9711      2.00000
    179     -14.9568      2.00000
    180     -14.9523      2.00000
    181     -14.9384      2.00000
    182     -14.9343      2.00000
    183     -14.9321      2.00000
    184     -14.9304      2.00000
    185     -14.8958      2.00000
    186     -14.8594      2.00000
    187     -14.8555      2.00000
    188     -14.8406      2.00000
    189     -14.8356      2.00000
    190     -14.8292      2.00000
    191     -14.7656      2.00000
    192     -14.7626      2.00000
    193     -14.7504      2.00000
    194     -14.7438      2.00000
    195     -14.7250      2.00000
    196     -14.5858      2.00000
    197     -14.5345      2.00000
    198     -14.4554      2.00000
    199      -7.0164      2.00000
    200      -5.5073      2.00000
    201      -5.2590      2.00000
    202      -5.1995      2.00000
    203      -5.1662      2.00000
    204      -5.1107      2.00000
    205      -4.9935      2.00000
    206      -4.9620      2.00000
    207      -4.9425      2.00000
    208      -4.9237      2.00000
    209      -4.9123      2.00000
    210      -4.8162      2.00000
    211      -4.7405      2.00000
    212      -4.7333      2.00000
    213      -4.6784      2.00000
    214      -4.6688      2.00000
    215      -4.6474      2.00000
    216      -4.5945      2.00000
    217      -4.5904      2.00000
    218      -3.6422      2.00000
    219      -3.3406      2.00000
    220      -3.3146      2.00000
    221      -3.2359      2.00000
    222      -3.1561      2.00000
    223      -3.0922      2.00000
    224      -3.0847      2.00000
    225      -3.0667      2.00000
    226      -3.0582      2.00000
    227      -3.0350      2.00000
    228      -2.9959      2.00000
    229      -2.9476      2.00000
    230      -2.9333      2.00000
    231      -2.9096      2.00000
    232      -2.8843      2.00000
    233      -2.8512      2.00000
    234      -2.8478      2.00000
    235      -2.8366      2.00000
    236      -2.8298      2.00000
    237      -2.8190      2.00000
    238      -2.8050      2.00000
    239      -2.7890      2.00000
    240      -2.7809      2.00000
    241      -2.7603      2.00000
    242      -2.7521      2.00000
    243      -2.7288      2.00000
    244      -2.7186      2.00000
    245      -2.6769      2.00000
    246      -2.6620      2.00000
    247      -2.6571      2.00000
    248      -2.6322      2.00000
    249      -2.6277      2.00000
    250      -2.6117      2.00000
    251      -2.6036      2.00000
    252      -2.5751      2.00000
    253      -2.5633      2.00000
    254      -2.5313      2.00000
    255      -2.5289      2.00000
    256      -2.5196      2.00000
    257      -2.4755      2.00000
    258      -2.4633      2.00000
    259      -2.4506      2.00000
    260      -2.4433      2.00000
    261      -2.3717      2.00000
    262      -2.3574      2.00000
    263      -2.3523      2.00000
    264      -2.3489      2.00000
    265      -2.3351      2.00000
    266      -2.3065      2.00000
    267      -2.2944      2.00000
    268      -2.2848      2.00000
    269      -2.2667      2.00000
    270      -2.2033      2.00000
    271      -2.1992      2.00000
    272      -2.1930      2.00000
    273      -2.1694      2.00000
    274      -2.1668      2.00000
    275      -2.1267      2.00000
    276      -1.9744      2.00000
    277      -1.7451      2.00000
    278      -1.6571      2.00000
    279      -1.3408      2.00000
    280      -1.2626      2.00000
    281      -1.0975      2.00000
    282      -1.0769      2.00000
    283      -1.0360      2.00000
    284      -1.0084      2.00000
    285      -0.9232      2.00000
    286      -0.8995      2.00000
    287      -0.8778      2.00000
    288      -0.8537      2.00000
    289      -0.8414      2.00000
    290      -0.8168      2.00000
    291      -0.7582      2.00000
    292      -0.7489      2.00000
    293      -0.7290      2.00000
    294      -0.7026      2.00000
    295      -0.6783      2.00000
    296      -0.6631      2.00000
    297      -0.6399      2.00000
    298      -0.6230      2.00000
    299      -0.6028      2.00000
    300      -0.5878      2.00000
    301      -0.5870      2.00000
    302      -0.5705      2.00000
    303      -0.5360      2.00000
    304      -0.5259      2.00000
    305      -0.5174      2.00000
    306      -0.5065      2.00000
    307      -0.4474      2.00000
    308      -0.4369      2.00000
    309      -0.4169      2.00000
    310      -0.4111      2.00000
    311      -0.4042      2.00000
    312      -0.3990      2.00000
    313      -0.3963      2.00000
    314      -0.3779      2.00000
    315      -0.3633      2.00000
    316      -0.3479      2.00000
    317      -0.3079      2.00000
    318      -0.2937      2.00000
    319      -0.2831      2.00000
    320      -0.2754      2.00000
    321      -0.2504      2.00000
    322      -0.2394      2.00000
    323      -0.2361      2.00000
    324      -0.2308      2.00000
    325      -0.1798      2.00000
    326      -0.1764      2.00000
    327      -0.1451      2.00000
    328      -0.1249      2.00000
    329      -0.1105      2.00000
    330      -0.0986      2.00000
    331      -0.0939      2.00000
    332      -0.0821      2.00000
    333      -0.0670      2.00000
    334      -0.0613      2.00000
    335      -0.0378      2.00000
    336       0.0032      2.00000
    337       0.0070      2.00000
    338       0.0259      2.00000
    339       0.0821      2.00000
    340       0.1039      2.00000
    341       0.1226      2.00000
    342       0.1263      2.00000
    343       0.1426      2.00000
    344       0.1598      2.00000
    345       0.1883      2.00000
    346       0.2100      2.00000
    347       0.2221      2.00000
    348       0.2376      2.00000
    349       0.2603      2.00000
    350       0.2642      2.00000
    351       0.2831      2.00000
    352       0.2874      2.00000
    353       0.3007      2.00000
    354       0.3159      2.00000
    355       0.3692      2.00000
    356       0.3710      2.00000
    357       0.3992      2.00000
    358       0.4065      2.00000
    359       0.4232      2.00000
    360       0.4315      2.00000
    361       0.4443      2.00000
    362       0.4495      2.00000
    363       0.5215      2.00000
    364       0.5237      2.00000
    365       0.5663      2.00000
    366       0.6454      2.00000
    367       0.6485      2.00000
    368       0.7718      2.00000
    369       0.7834      2.00000
    370       0.8585      2.00000
    371       0.8980      2.00000
    372       0.9032      2.00000
    373       0.9461      2.00000
    374       0.9808      2.00000
    375       1.0009      2.00000
    376       1.0185      2.00000
    377       1.0440      2.00000
    378       1.0504      2.00000
    379       1.0722      2.00000
    380       1.0905      2.00000
    381       1.1087      2.00000
    382       1.1206      2.00000
    383       1.1319      2.00000
    384       1.1565      2.00000
    385       1.1678      2.00000
    386       1.1720      2.00000
    387       1.2015      2.00000
    388       1.2197      2.00000
    389       1.2406      2.00000
    390       1.2453      2.00000
    391       1.2550      2.00000
    392       1.2723      2.00000
    393       1.2872      2.00000
    394       1.2931      2.00000
    395       1.3273      2.00000
    396       1.3477      2.00000
    397       1.3635      2.00000
    398       1.3974      2.00000
    399       1.4280      2.00000
    400       1.4386      2.00000
    401       1.4442      2.00000
    402       1.4590      2.00000
    403       1.4664      2.00000
    404       1.4737      2.00000
    405       1.4790      2.00000
    406       1.4963      2.00000
    407       1.5065      2.00000
    408       1.5429      2.00000
    409       1.5582      2.00000
    410       1.5699      2.00000
    411       1.5733      2.00000
    412       1.5873      2.00000
    413       1.5991      2.00000
    414       1.6021      2.00000
    415       1.6481      2.00000
    416       1.6533      2.00000
    417       1.6613      2.00000
    418       1.6914      2.00000
    419       1.7098      2.00000
    420       1.7382      2.00000
    421       1.7509      2.00000
    422       1.7757      2.00000
    423       1.7937      2.00000
    424       1.8203      2.00000
    425       1.8267      2.00000
    426       1.8769      2.00000
    427       1.9085      2.00000
    428       1.9113      2.00000
    429       1.9214      2.00000
    430       1.9870      2.00000
    431       1.9895      2.00000
    432       2.0048      2.00000
    433       6.7924      0.00000
    434       7.5703      0.00000
    435       7.7240      0.00000
    436       8.0841      0.00000
    437       8.1442      0.00000
    438       8.1657      0.00000
    439       8.2112      0.00000
    440       8.4278      0.00000
    441       8.4326      0.00000
    442       8.4769      0.00000
    443       8.5355      0.00000
    444       8.5485      0.00000
    445       8.5546      0.00000
    446       8.5786      0.00000
    447       8.5838      0.00000
    448       8.6105      0.00000
    449       8.6401      0.00000
    450       8.6777      0.00000
    451       8.7074      0.00000
    452       8.7334      0.00000
    453       8.7549      0.00000
    454       8.7646      0.00000
    455       8.8374      0.00000
    456       8.8492      0.00000
    457       8.8703      0.00000
    458       8.9030      0.00000
    459       8.9154      0.00000
    460       8.9331      0.00000
    461       8.9376      0.00000
    462       8.9491      0.00000
    463       8.9591      0.00000
    464       8.9740      0.00000
    465       8.9936      0.00000
    466       9.0091      0.00000
    467       9.0258      0.00000
    468       9.0547      0.00000
    469       9.0853      0.00000
    470       9.1329      0.00000
    471       9.1526      0.00000
    472       9.1606      0.00000
    473       9.1797      0.00000
    474       9.2011      0.00000
    475       9.2147      0.00000
    476       9.2323      0.00000
    477       9.2564      0.00000
    478       9.2702      0.00000
    479       9.2807      0.00000
    480       9.2928      0.00000
    481       9.2993      0.00000
    482       9.3108      0.00000
    483       9.3199      0.00000
    484       9.3342      0.00000
    485       9.3605      0.00000
    486       9.3748      0.00000
    487       9.4031      0.00000
    488       9.4405      0.00000
    489       9.4437      0.00000
    490       9.4534      0.00000
    491       9.4596      0.00000
    492       9.4783      0.00000
    493       9.4877      0.00000
    494       9.4974      0.00000
    495       9.5096      0.00000
    496       9.5215      0.00000
    497       9.5270      0.00000
    498       9.5449      0.00000
    499       9.5828      0.00000
    500       9.5941      0.00000
    501       9.5976      0.00000
    502       9.6266      0.00000
    503       9.6339      0.00000
    504       9.6441      0.00000
    505       9.6578      0.00000
    506       9.6744      0.00000
    507       9.6780      0.00000
    508       9.7009      0.00000
    509       9.7046      0.00000
    510       9.7322      0.00000
    511       9.7439      0.00000
    512       9.7539      0.00000
    513       9.7654      0.00000
    514       9.7692      0.00000
    515       9.7941      0.00000
    516       9.8057      0.00000
    517       9.8162      0.00000
    518       9.8338      0.00000
    519       9.8462      0.00000
    520       9.8556      0.00000
    521       9.8803      0.00000
    522       9.8893      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3116      2.00000
      2     -36.2538      2.00000
      3     -36.2310      2.00000
      4     -36.1690      2.00000
      5     -36.1381      2.00000
      6     -36.1353      2.00000
      7     -36.1249      2.00000
      8     -36.0035      2.00000
      9     -35.9839      2.00000
     10     -35.9153      2.00000
     11     -35.8408      2.00000
     12     -35.8271      2.00000
     13     -35.8167      2.00000
     14     -35.8068      2.00000
     15     -35.7641      2.00000
     16     -35.7391      2.00000
     17     -35.7041      2.00000
     18     -35.7032      2.00000
     19     -35.6917      2.00000
     20     -35.6892      2.00000
     21     -35.6384      2.00000
     22     -35.5629      2.00000
     23     -35.5579      2.00000
     24     -35.5532      2.00000
     25     -35.5132      2.00000
     26     -35.5023      2.00000
     27     -35.4963      2.00000
     28     -35.4463      2.00000
     29     -35.4419      2.00000
     30     -35.4356      2.00000
     31     -19.2350      2.00000
     32     -18.6665      2.00000
     33     -18.5214      2.00000
     34     -18.4643      2.00000
     35     -18.3898      2.00000
     36     -18.3330      2.00000
     37     -18.3194      2.00000
     38     -18.2682      2.00000
     39     -18.2282      2.00000
     40     -18.1903      2.00000
     41     -18.1215      2.00000
     42     -18.0936      2.00000
     43     -18.0606      2.00000
     44     -18.0369      2.00000
     45     -18.0083      2.00000
     46     -17.9998      2.00000
     47     -17.9738      2.00000
     48     -17.9091      2.00000
     49     -17.8570      2.00000
     50     -17.6342      2.00000
     51     -17.6169      2.00000
     52     -17.5370      2.00000
     53     -17.4823      2.00000
     54     -17.4684      2.00000
     55     -17.4556      2.00000
     56     -17.4323      2.00000
     57     -17.3896      2.00000
     58     -17.3670      2.00000
     59     -17.3339      2.00000
     60     -17.3232      2.00000
     61     -17.3117      2.00000
     62     -17.2988      2.00000
     63     -17.2853      2.00000
     64     -17.2568      2.00000
     65     -17.2404      2.00000
     66     -17.2180      2.00000
     67     -17.2061      2.00000
     68     -17.1903      2.00000
     69     -17.1882      2.00000
     70     -17.1725      2.00000
     71     -17.1641      2.00000
     72     -17.1509      2.00000
     73     -17.1238      2.00000
     74     -17.1067      2.00000
     75     -17.0965      2.00000
     76     -17.0914      2.00000
     77     -17.0779      2.00000
     78     -17.0639      2.00000
     79     -17.0598      2.00000
     80     -17.0449      2.00000
     81     -17.0362      2.00000
     82     -17.0205      2.00000
     83     -17.0182      2.00000
     84     -17.0118      2.00000
     85     -16.9862      2.00000
     86     -16.9763      2.00000
     87     -16.9741      2.00000
     88     -16.9580      2.00000
     89     -16.9512      2.00000
     90     -16.9381      2.00000
     91     -16.9337      2.00000
     92     -16.9244      2.00000
     93     -16.9124      2.00000
     94     -16.8912      2.00000
     95     -16.8875      2.00000
     96     -16.8806      2.00000
     97     -16.8698      2.00000
     98     -16.8568      2.00000
     99     -16.8545      2.00000
    100     -16.8398      2.00000
    101     -16.8258      2.00000
    102     -16.8164      2.00000
    103     -16.8089      2.00000
    104     -16.7996      2.00000
    105     -16.7903      2.00000
    106     -16.7794      2.00000
    107     -16.7676      2.00000
    108     -16.7650      2.00000
    109     -16.7513      2.00000
    110     -16.7415      2.00000
    111     -16.7393      2.00000
    112     -16.7264      2.00000
    113     -16.7183      2.00000
    114     -16.7076      2.00000
    115     -16.7012      2.00000
    116     -16.6987      2.00000
    117     -16.6886      2.00000
    118     -16.6764      2.00000
    119     -16.6625      2.00000
    120     -16.6376      2.00000
    121     -16.6291      2.00000
    122     -16.6208      2.00000
    123     -16.6052      2.00000
    124     -16.5900      2.00000
    125     -16.5880      2.00000
    126     -16.5821      2.00000
    127     -16.5764      2.00000
    128     -16.5612      2.00000
    129     -16.5495      2.00000
    130     -16.5466      2.00000
    131     -16.5351      2.00000
    132     -16.4990      2.00000
    133     -16.4745      2.00000
    134     -16.4501      2.00000
    135     -16.4369      2.00000
    136     -16.4110      2.00000
    137     -16.3969      2.00000
    138     -16.3702      2.00000
    139     -16.3470      2.00000
    140     -15.7534      2.00000
    141     -15.6911      2.00000
    142     -15.6559      2.00000
    143     -15.6195      2.00000
    144     -15.5449      2.00000
    145     -15.5000      2.00000
    146     -15.4795      2.00000
    147     -15.4592      2.00000
    148     -15.4356      2.00000
    149     -15.4059      2.00000
    150     -15.3724      2.00000
    151     -15.3705      2.00000
    152     -15.3596      2.00000
    153     -15.3452      2.00000
    154     -15.3287      2.00000
    155     -15.3102      2.00000
    156     -15.2970      2.00000
    157     -15.2857      2.00000
    158     -15.2480      2.00000
    159     -15.2329      2.00000
    160     -15.2195      2.00000
    161     -15.2105      2.00000
    162     -15.1960      2.00000
    163     -15.1878      2.00000
    164     -15.1808      2.00000
    165     -15.1773      2.00000
    166     -15.1651      2.00000
    167     -15.1470      2.00000
    168     -15.1385      2.00000
    169     -15.1201      2.00000
    170     -15.0958      2.00000
    171     -15.0767      2.00000
    172     -15.0752      2.00000
    173     -15.0542      2.00000
    174     -15.0459      2.00000
    175     -15.0372      2.00000
    176     -15.0161      2.00000
    177     -15.0066      2.00000
    178     -14.9853      2.00000
    179     -14.9763      2.00000
    180     -14.9577      2.00000
    181     -14.9319      2.00000
    182     -14.9196      2.00000
    183     -14.9147      2.00000
    184     -14.8964      2.00000
    185     -14.8872      2.00000
    186     -14.8696      2.00000
    187     -14.8559      2.00000
    188     -14.8452      2.00000
    189     -14.8272      2.00000
    190     -14.7975      2.00000
    191     -14.7753      2.00000
    192     -14.7618      2.00000
    193     -14.7462      2.00000
    194     -14.7241      2.00000
    195     -14.7127      2.00000
    196     -14.5754      2.00000
    197     -14.5228      2.00000
    198     -14.4589      2.00000
    199      -7.0168      2.00000
    200      -5.4259      2.00000
    201      -5.3074      2.00000
    202      -5.2193      2.00000
    203      -5.1001      2.00000
    204      -5.0672      2.00000
    205      -5.0059      2.00000
    206      -4.9765      2.00000
    207      -4.9628      2.00000
    208      -4.9281      2.00000
    209      -4.8834      2.00000
    210      -4.8035      2.00000
    211      -4.7935      2.00000
    212      -4.7516      2.00000
    213      -4.7021      2.00000
    214      -4.6789      2.00000
    215      -4.6614      2.00000
    216      -4.6058      2.00000
    217      -4.5385      2.00000
    218      -3.7719      2.00000
    219      -3.4258      2.00000
    220      -3.3957      2.00000
    221      -3.2733      2.00000
    222      -3.1964      2.00000
    223      -3.1374      2.00000
    224      -3.1128      2.00000
    225      -3.0962      2.00000
    226      -3.0749      2.00000
    227      -3.0551      2.00000
    228      -3.0131      2.00000
    229      -2.9845      2.00000
    230      -2.9643      2.00000
    231      -2.9583      2.00000
    232      -2.9292      2.00000
    233      -2.9278      2.00000
    234      -2.9019      2.00000
    235      -2.8603      2.00000
    236      -2.8096      2.00000
    237      -2.7898      2.00000
    238      -2.7778      2.00000
    239      -2.7737      2.00000
    240      -2.7570      2.00000
    241      -2.7372      2.00000
    242      -2.7302      2.00000
    243      -2.7192      2.00000
    244      -2.7016      2.00000
    245      -2.6839      2.00000
    246      -2.6691      2.00000
    247      -2.6536      2.00000
    248      -2.6355      2.00000
    249      -2.6285      2.00000
    250      -2.5915      2.00000
    251      -2.5897      2.00000
    252      -2.5757      2.00000
    253      -2.5617      2.00000
    254      -2.5373      2.00000
    255      -2.5155      2.00000
    256      -2.4939      2.00000
    257      -2.4836      2.00000
    258      -2.4565      2.00000
    259      -2.4447      2.00000
    260      -2.3993      2.00000
    261      -2.3824      2.00000
    262      -2.3718      2.00000
    263      -2.3448      2.00000
    264      -2.3342      2.00000
    265      -2.2828      2.00000
    266      -2.2686      2.00000
    267      -2.2406      2.00000
    268      -2.2211      2.00000
    269      -2.2018      2.00000
    270      -2.1798      2.00000
    271      -2.1739      2.00000
    272      -2.1440      2.00000
    273      -2.1189      2.00000
    274      -2.0902      2.00000
    275      -2.0505      2.00000
    276      -1.9698      2.00000
    277      -1.7544      2.00000
    278      -1.6517      2.00000
    279      -1.2010      2.00000
    280      -1.1386      2.00000
    281      -1.0790      2.00000
    282      -1.0623      2.00000
    283      -0.9815      2.00000
    284      -0.9764      2.00000
    285      -0.9487      2.00000
    286      -0.8608      2.00000
    287      -0.8415      2.00000
    288      -0.8253      2.00000
    289      -0.7956      2.00000
    290      -0.7777      2.00000
    291      -0.7514      2.00000
    292      -0.7365      2.00000
    293      -0.7229      2.00000
    294      -0.7054      2.00000
    295      -0.6925      2.00000
    296      -0.6723      2.00000
    297      -0.6547      2.00000
    298      -0.6402      2.00000
    299      -0.6131      2.00000
    300      -0.6064      2.00000
    301      -0.5965      2.00000
    302      -0.5639      2.00000
    303      -0.5497      2.00000
    304      -0.5396      2.00000
    305      -0.5039      2.00000
    306      -0.4906      2.00000
    307      -0.4682      2.00000
    308      -0.4583      2.00000
    309      -0.4388      2.00000
    310      -0.4242      2.00000
    311      -0.3946      2.00000
    312      -0.3712      2.00000
    313      -0.3636      2.00000
    314      -0.3579      2.00000
    315      -0.3439      2.00000
    316      -0.3330      2.00000
    317      -0.3049      2.00000
    318      -0.3001      2.00000
    319      -0.2903      2.00000
    320      -0.2836      2.00000
    321      -0.2603      2.00000
    322      -0.2354      2.00000
    323      -0.2259      2.00000
    324      -0.2241      2.00000
    325      -0.2128      2.00000
    326      -0.1963      2.00000
    327      -0.1752      2.00000
    328      -0.1516      2.00000
    329      -0.1482      2.00000
    330      -0.1284      2.00000
    331      -0.1187      2.00000
    332      -0.1103      2.00000
    333      -0.0722      2.00000
    334      -0.0617      2.00000
    335      -0.0458      2.00000
    336      -0.0063      2.00000
    337       0.0120      2.00000
    338       0.0148      2.00000
    339       0.0414      2.00000
    340       0.0468      2.00000
    341       0.0641      2.00000
    342       0.0877      2.00000
    343       0.0969      2.00000
    344       0.1199      2.00000
    345       0.1580      2.00000
    346       0.1731      2.00000
    347       0.2006      2.00000
    348       0.2213      2.00000
    349       0.2315      2.00000
    350       0.2428      2.00000
    351       0.2564      2.00000
    352       0.2818      2.00000
    353       0.3042      2.00000
    354       0.3337      2.00000
    355       0.3455      2.00000
    356       0.3753      2.00000
    357       0.4140      2.00000
    358       0.4242      2.00000
    359       0.4590      2.00000
    360       0.4730      2.00000
    361       0.4889      2.00000
    362       0.5288      2.00000
    363       0.5499      2.00000
    364       0.5652      2.00000
    365       0.6456      2.00000
    366       0.6792      2.00000
    367       0.6971      2.00000
    368       0.7173      2.00000
    369       0.7285      2.00000
    370       0.7934      2.00000
    371       0.8612      2.00000
    372       0.8925      2.00000
    373       0.9415      2.00000
    374       0.9690      2.00000
    375       0.9928      2.00000
    376       1.0300      2.00000
    377       1.0652      2.00000
    378       1.0862      2.00000
    379       1.1018      2.00000
    380       1.1116      2.00000
    381       1.1277      2.00000
    382       1.1530      2.00000
    383       1.1595      2.00000
    384       1.1632      2.00000
    385       1.2117      2.00000
    386       1.2227      2.00000
    387       1.2355      2.00000
    388       1.2504      2.00000
    389       1.2510      2.00000
    390       1.2633      2.00000
    391       1.2880      2.00000
    392       1.2916      2.00000
    393       1.3060      2.00000
    394       1.3154      2.00000
    395       1.3353      2.00000
    396       1.3535      2.00000
    397       1.3648      2.00000
    398       1.3923      2.00000
    399       1.3985      2.00000
    400       1.4172      2.00000
    401       1.4301      2.00000
    402       1.4411      2.00000
    403       1.4578      2.00000
    404       1.4714      2.00000
    405       1.4742      2.00000
    406       1.4887      2.00000
    407       1.4958      2.00000
    408       1.5098      2.00000
    409       1.5140      2.00000
    410       1.5384      2.00000
    411       1.5555      2.00000
    412       1.5691      2.00000
    413       1.5917      2.00000
    414       1.6010      2.00000
    415       1.6173      2.00000
    416       1.6238      2.00000
    417       1.6422      2.00000
    418       1.6528      2.00000
    419       1.6901      2.00000
    420       1.7070      2.00000
    421       1.7186      2.00000
    422       1.7378      2.00000
    423       1.7642      2.00000
    424       1.7781      2.00000
    425       1.7910      2.00000
    426       1.8099      2.00000
    427       1.8344      2.00000
    428       1.8803      2.00000
    429       1.9304      2.00000
    430       1.9600      2.00000
    431       1.9938      2.00000
    432       2.0407      2.00000
    433       7.2010      0.00000
    434       7.9250      0.00000
    435       7.9818      0.00000
    436       8.0754      0.00000
    437       8.1044      0.00000
    438       8.1774      0.00000
    439       8.2449      0.00000
    440       8.2966      0.00000
    441       8.3776      0.00000
    442       8.4588      0.00000
    443       8.4757      0.00000
    444       8.5027      0.00000
    445       8.5428      0.00000
    446       8.5662      0.00000
    447       8.5927      0.00000
    448       8.6017      0.00000
    449       8.6481      0.00000
    450       8.6874      0.00000
    451       8.7059      0.00000
    452       8.7300      0.00000
    453       8.7575      0.00000
    454       8.7986      0.00000
    455       8.8182      0.00000
    456       8.8302      0.00000
    457       8.8608      0.00000
    458       8.8788      0.00000
    459       8.9014      0.00000
    460       8.9091      0.00000
    461       8.9393      0.00000
    462       8.9753      0.00000
    463       8.9981      0.00000
    464       9.0121      0.00000
    465       9.0234      0.00000
    466       9.0311      0.00000
    467       9.0844      0.00000
    468       9.0917      0.00000
    469       9.1137      0.00000
    470       9.1294      0.00000
    471       9.1490      0.00000
    472       9.1671      0.00000
    473       9.1811      0.00000
    474       9.1950      0.00000
    475       9.2014      0.00000
    476       9.2167      0.00000
    477       9.2263      0.00000
    478       9.2578      0.00000
    479       9.2630      0.00000
    480       9.2710      0.00000
    481       9.2913      0.00000
    482       9.3128      0.00000
    483       9.3182      0.00000
    484       9.3359      0.00000
    485       9.3611      0.00000
    486       9.3685      0.00000
    487       9.3846      0.00000
    488       9.3982      0.00000
    489       9.4029      0.00000
    490       9.4103      0.00000
    491       9.4182      0.00000
    492       9.4424      0.00000
    493       9.4588      0.00000
    494       9.4688      0.00000
    495       9.4860      0.00000
    496       9.5170      0.00000
    497       9.5238      0.00000
    498       9.5418      0.00000
    499       9.5449      0.00000
    500       9.5630      0.00000
    501       9.5738      0.00000
    502       9.5929      0.00000
    503       9.6037      0.00000
    504       9.6097      0.00000
    505       9.6150      0.00000
    506       9.6450      0.00000
    507       9.6491      0.00000
    508       9.6713      0.00000
    509       9.6789      0.00000
    510       9.6886      0.00000
    511       9.6974      0.00000
    512       9.7119      0.00000
    513       9.7256      0.00000
    514       9.7286      0.00000
    515       9.7660      0.00000
    516       9.7753      0.00000
    517       9.7995      0.00000
    518       9.8179      0.00000
    519       9.8250      0.00000
    520       9.8329      0.00000
    521       9.8477      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3116      2.00000
      2     -36.2538      2.00000
      3     -36.2310      2.00000
      4     -36.1690      2.00000
      5     -36.1381      2.00000
      6     -36.1353      2.00000
      7     -36.1249      2.00000
      8     -36.0035      2.00000
      9     -35.9839      2.00000
     10     -35.9153      2.00000
     11     -35.8408      2.00000
     12     -35.8271      2.00000
     13     -35.8167      2.00000
     14     -35.8068      2.00000
     15     -35.7641      2.00000
     16     -35.7391      2.00000
     17     -35.7041      2.00000
     18     -35.7032      2.00000
     19     -35.6917      2.00000
     20     -35.6892      2.00000
     21     -35.6384      2.00000
     22     -35.5629      2.00000
     23     -35.5579      2.00000
     24     -35.5532      2.00000
     25     -35.5132      2.00000
     26     -35.5023      2.00000
     27     -35.4963      2.00000
     28     -35.4463      2.00000
     29     -35.4419      2.00000
     30     -35.4356      2.00000
     31     -19.2341      2.00000
     32     -18.6598      2.00000
     33     -18.5514      2.00000
     34     -18.4442      2.00000
     35     -18.3762      2.00000
     36     -18.3430      2.00000
     37     -18.3358      2.00000
     38     -18.2525      2.00000
     39     -18.2282      2.00000
     40     -18.1927      2.00000
     41     -18.1291      2.00000
     42     -18.0938      2.00000
     43     -18.0513      2.00000
     44     -18.0309      2.00000
     45     -18.0093      2.00000
     46     -17.9967      2.00000
     47     -17.9772      2.00000
     48     -17.9204      2.00000
     49     -17.8521      2.00000
     50     -17.6242      2.00000
     51     -17.6105      2.00000
     52     -17.5452      2.00000
     53     -17.4762      2.00000
     54     -17.4674      2.00000
     55     -17.4439      2.00000
     56     -17.4323      2.00000
     57     -17.3911      2.00000
     58     -17.3818      2.00000
     59     -17.3426      2.00000
     60     -17.3221      2.00000
     61     -17.3144      2.00000
     62     -17.3059      2.00000
     63     -17.2715      2.00000
     64     -17.2563      2.00000
     65     -17.2443      2.00000
     66     -17.2225      2.00000
     67     -17.2027      2.00000
     68     -17.1997      2.00000
     69     -17.1912      2.00000
     70     -17.1842      2.00000
     71     -17.1669      2.00000
     72     -17.1337      2.00000
     73     -17.1168      2.00000
     74     -17.1004      2.00000
     75     -17.0928      2.00000
     76     -17.0874      2.00000
     77     -17.0777      2.00000
     78     -17.0667      2.00000
     79     -17.0599      2.00000
     80     -17.0514      2.00000
     81     -17.0386      2.00000
     82     -17.0209      2.00000
     83     -17.0112      2.00000
     84     -17.0081      2.00000
     85     -16.9891      2.00000
     86     -16.9814      2.00000
     87     -16.9774      2.00000
     88     -16.9686      2.00000
     89     -16.9544      2.00000
     90     -16.9518      2.00000
     91     -16.9341      2.00000
     92     -16.9266      2.00000
     93     -16.9026      2.00000
     94     -16.8857      2.00000
     95     -16.8799      2.00000
     96     -16.8780      2.00000
     97     -16.8662      2.00000
     98     -16.8572      2.00000
     99     -16.8457      2.00000
    100     -16.8370      2.00000
    101     -16.8269      2.00000
    102     -16.8145      2.00000
    103     -16.8045      2.00000
    104     -16.8005      2.00000
    105     -16.7919      2.00000
    106     -16.7829      2.00000
    107     -16.7774      2.00000
    108     -16.7634      2.00000
    109     -16.7545      2.00000
    110     -16.7541      2.00000
    111     -16.7422      2.00000
    112     -16.7343      2.00000
    113     -16.7137      2.00000
    114     -16.7060      2.00000
    115     -16.7032      2.00000
    116     -16.6985      2.00000
    117     -16.6868      2.00000
    118     -16.6689      2.00000
    119     -16.6599      2.00000
    120     -16.6361      2.00000
    121     -16.6264      2.00000
    122     -16.6212      2.00000
    123     -16.6050      2.00000
    124     -16.5912      2.00000
    125     -16.5847      2.00000
    126     -16.5813      2.00000
    127     -16.5750      2.00000
    128     -16.5599      2.00000
    129     -16.5517      2.00000
    130     -16.5457      2.00000
    131     -16.5330      2.00000
    132     -16.4985      2.00000
    133     -16.4758      2.00000
    134     -16.4528      2.00000
    135     -16.4379      2.00000
    136     -16.4076      2.00000
    137     -16.3970      2.00000
    138     -16.3742      2.00000
    139     -16.3443      2.00000
    140     -15.7365      2.00000
    141     -15.6933      2.00000
    142     -15.6396      2.00000
    143     -15.6297      2.00000
    144     -15.5467      2.00000
    145     -15.5045      2.00000
    146     -15.4973      2.00000
    147     -15.4543      2.00000
    148     -15.4262      2.00000
    149     -15.4062      2.00000
    150     -15.3851      2.00000
    151     -15.3725      2.00000
    152     -15.3601      2.00000
    153     -15.3467      2.00000
    154     -15.3294      2.00000
    155     -15.3176      2.00000
    156     -15.2905      2.00000
    157     -15.2819      2.00000
    158     -15.2497      2.00000
    159     -15.2403      2.00000
    160     -15.2182      2.00000
    161     -15.2025      2.00000
    162     -15.1948      2.00000
    163     -15.1850      2.00000
    164     -15.1833      2.00000
    165     -15.1756      2.00000
    166     -15.1615      2.00000
    167     -15.1519      2.00000
    168     -15.1386      2.00000
    169     -15.1140      2.00000
    170     -15.1022      2.00000
    171     -15.0883      2.00000
    172     -15.0718      2.00000
    173     -15.0552      2.00000
    174     -15.0464      2.00000
    175     -15.0331      2.00000
    176     -15.0085      2.00000
    177     -14.9986      2.00000
    178     -14.9880      2.00000
    179     -14.9743      2.00000
    180     -14.9553      2.00000
    181     -14.9355      2.00000
    182     -14.9224      2.00000
    183     -14.9113      2.00000
    184     -14.8983      2.00000
    185     -14.8929      2.00000
    186     -14.8675      2.00000
    187     -14.8557      2.00000
    188     -14.8424      2.00000
    189     -14.8326      2.00000
    190     -14.7927      2.00000
    191     -14.7722      2.00000
    192     -14.7641      2.00000
    193     -14.7489      2.00000
    194     -14.7241      2.00000
    195     -14.7126      2.00000
    196     -14.5760      2.00000
    197     -14.5225      2.00000
    198     -14.4589      2.00000
    199      -7.0166      2.00000
    200      -5.4024      2.00000
    201      -5.2954      2.00000
    202      -5.2645      2.00000
    203      -5.1075      2.00000
    204      -5.0604      2.00000
    205      -5.0101      2.00000
    206      -4.9660      2.00000
    207      -4.9498      2.00000
    208      -4.9356      2.00000
    209      -4.8863      2.00000
    210      -4.8018      2.00000
    211      -4.7934      2.00000
    212      -4.7491      2.00000
    213      -4.6992      2.00000
    214      -4.6775      2.00000
    215      -4.6640      2.00000
    216      -4.6085      2.00000
    217      -4.5389      2.00000
    218      -3.6973      2.00000
    219      -3.4956      2.00000
    220      -3.3823      2.00000
    221      -3.2687      2.00000
    222      -3.2397      2.00000
    223      -3.1404      2.00000
    224      -3.1255      2.00000
    225      -3.0950      2.00000
    226      -3.0650      2.00000
    227      -3.0462      2.00000
    228      -3.0130      2.00000
    229      -2.9900      2.00000
    230      -2.9729      2.00000
    231      -2.9677      2.00000
    232      -2.9605      2.00000
    233      -2.9113      2.00000
    234      -2.8925      2.00000
    235      -2.8766      2.00000
    236      -2.8041      2.00000
    237      -2.7973      2.00000
    238      -2.7851      2.00000
    239      -2.7511      2.00000
    240      -2.7432      2.00000
    241      -2.7273      2.00000
    242      -2.7196      2.00000
    243      -2.7144      2.00000
    244      -2.7013      2.00000
    245      -2.6946      2.00000
    246      -2.6812      2.00000
    247      -2.6603      2.00000
    248      -2.6462      2.00000
    249      -2.6193      2.00000
    250      -2.6059      2.00000
    251      -2.5926      2.00000
    252      -2.5592      2.00000
    253      -2.5502      2.00000
    254      -2.5437      2.00000
    255      -2.5162      2.00000
    256      -2.4966      2.00000
    257      -2.4783      2.00000
    258      -2.4543      2.00000
    259      -2.4422      2.00000
    260      -2.3951      2.00000
    261      -2.3892      2.00000
    262      -2.3767      2.00000
    263      -2.3394      2.00000
    264      -2.3316      2.00000
    265      -2.2950      2.00000
    266      -2.2709      2.00000
    267      -2.2278      2.00000
    268      -2.2160      2.00000
    269      -2.1937      2.00000
    270      -2.1821      2.00000
    271      -2.1615      2.00000
    272      -2.1375      2.00000
    273      -2.1200      2.00000
    274      -2.0917      2.00000
    275      -2.0508      2.00000
    276      -1.9699      2.00000
    277      -1.7365      2.00000
    278      -1.6513      2.00000
    279      -1.1978      2.00000
    280      -1.1501      2.00000
    281      -1.0850      2.00000
    282      -1.0653      2.00000
    283      -0.9922      2.00000
    284      -0.9529      2.00000
    285      -0.9357      2.00000
    286      -0.8929      2.00000
    287      -0.8511      2.00000
    288      -0.8234      2.00000
    289      -0.7967      2.00000
    290      -0.7776      2.00000
    291      -0.7463      2.00000
    292      -0.7296      2.00000
    293      -0.7207      2.00000
    294      -0.7105      2.00000
    295      -0.6830      2.00000
    296      -0.6639      2.00000
    297      -0.6487      2.00000
    298      -0.6409      2.00000
    299      -0.6267      2.00000
    300      -0.6140      2.00000
    301      -0.5865      2.00000
    302      -0.5618      2.00000
    303      -0.5383      2.00000
    304      -0.5358      2.00000
    305      -0.5334      2.00000
    306      -0.4883      2.00000
    307      -0.4757      2.00000
    308      -0.4593      2.00000
    309      -0.4466      2.00000
    310      -0.4278      2.00000
    311      -0.3941      2.00000
    312      -0.3898      2.00000
    313      -0.3704      2.00000
    314      -0.3557      2.00000
    315      -0.3391      2.00000
    316      -0.3200      2.00000
    317      -0.3113      2.00000
    318      -0.2967      2.00000
    319      -0.2871      2.00000
    320      -0.2684      2.00000
    321      -0.2632      2.00000
    322      -0.2346      2.00000
    323      -0.2319      2.00000
    324      -0.2235      2.00000
    325      -0.2083      2.00000
    326      -0.2020      2.00000
    327      -0.1706      2.00000
    328      -0.1555      2.00000
    329      -0.1420      2.00000
    330      -0.1318      2.00000
    331      -0.1135      2.00000
    332      -0.0988      2.00000
    333      -0.0704      2.00000
    334      -0.0599      2.00000
    335      -0.0279      2.00000
    336      -0.0109      2.00000
    337      -0.0030      2.00000
    338       0.0129      2.00000
    339       0.0352      2.00000
    340       0.0511      2.00000
    341       0.0644      2.00000
    342       0.0755      2.00000
    343       0.0899      2.00000
    344       0.1370      2.00000
    345       0.1649      2.00000
    346       0.1699      2.00000
    347       0.1919      2.00000
    348       0.2142      2.00000
    349       0.2284      2.00000
    350       0.2521      2.00000
    351       0.2546      2.00000
    352       0.2829      2.00000
    353       0.3067      2.00000
    354       0.3329      2.00000
    355       0.3403      2.00000
    356       0.3843      2.00000
    357       0.4064      2.00000
    358       0.4260      2.00000
    359       0.4512      2.00000
    360       0.4794      2.00000
    361       0.4868      2.00000
    362       0.5175      2.00000
    363       0.5509      2.00000
    364       0.5661      2.00000
    365       0.6423      2.00000
    366       0.6782      2.00000
    367       0.6947      2.00000
    368       0.7206      2.00000
    369       0.7302      2.00000
    370       0.7919      2.00000
    371       0.8804      2.00000
    372       0.9142      2.00000
    373       0.9471      2.00000
    374       0.9699      2.00000
    375       1.0112      2.00000
    376       1.0355      2.00000
    377       1.0613      2.00000
    378       1.0849      2.00000
    379       1.0899      2.00000
    380       1.1049      2.00000
    381       1.1127      2.00000
    382       1.1451      2.00000
    383       1.1646      2.00000
    384       1.1946      2.00000
    385       1.1987      2.00000
    386       1.2057      2.00000
    387       1.2356      2.00000
    388       1.2416      2.00000
    389       1.2560      2.00000
    390       1.2639      2.00000
    391       1.2761      2.00000
    392       1.2942      2.00000
    393       1.3108      2.00000
    394       1.3306      2.00000
    395       1.3470      2.00000
    396       1.3515      2.00000
    397       1.3675      2.00000
    398       1.3827      2.00000
    399       1.4055      2.00000
    400       1.4186      2.00000
    401       1.4350      2.00000
    402       1.4416      2.00000
    403       1.4451      2.00000
    404       1.4612      2.00000
    405       1.4733      2.00000
    406       1.4898      2.00000
    407       1.4949      2.00000
    408       1.5000      2.00000
    409       1.5148      2.00000
    410       1.5238      2.00000
    411       1.5564      2.00000
    412       1.5762      2.00000
    413       1.5897      2.00000
    414       1.6077      2.00000
    415       1.6149      2.00000
    416       1.6217      2.00000
    417       1.6372      2.00000
    418       1.6691      2.00000
    419       1.6873      2.00000
    420       1.7105      2.00000
    421       1.7239      2.00000
    422       1.7381      2.00000
    423       1.7555      2.00000
    424       1.7822      2.00000
    425       1.7994      2.00000
    426       1.8106      2.00000
    427       1.8323      2.00000
    428       1.8797      2.00000
    429       1.9293      2.00000
    430       1.9610      2.00000
    431       1.9941      2.00000
    432       2.0394      2.00000
    433       7.2091      0.00000
    434       7.8688      0.00000
    435       7.9930      0.00000
    436       8.0873      0.00000
    437       8.1114      0.00000
    438       8.1488      0.00000
    439       8.2836      0.00000
    440       8.2884      0.00000
    441       8.3832      0.00000
    442       8.4578      0.00000
    443       8.4675      0.00000
    444       8.4901      0.00000
    445       8.5221      0.00000
    446       8.5742      0.00000
    447       8.6170      0.00000
    448       8.6227      0.00000
    449       8.6600      0.00000
    450       8.6854      0.00000
    451       8.7333      0.00000
    452       8.7496      0.00000
    453       8.7642      0.00000
    454       8.7873      0.00000
    455       8.8169      0.00000
    456       8.8368      0.00000
    457       8.8699      0.00000
    458       8.8873      0.00000
    459       8.9118      0.00000
    460       8.9256      0.00000
    461       8.9362      0.00000
    462       8.9584      0.00000
    463       8.9839      0.00000
    464       9.0110      0.00000
    465       9.0237      0.00000
    466       9.0320      0.00000
    467       9.0597      0.00000
    468       9.0949      0.00000
    469       9.1043      0.00000
    470       9.1349      0.00000
    471       9.1428      0.00000
    472       9.1532      0.00000
    473       9.1651      0.00000
    474       9.1886      0.00000
    475       9.1906      0.00000
    476       9.2102      0.00000
    477       9.2218      0.00000
    478       9.2357      0.00000
    479       9.2657      0.00000
    480       9.2770      0.00000
    481       9.2966      0.00000
    482       9.3064      0.00000
    483       9.3235      0.00000
    484       9.3472      0.00000
    485       9.3506      0.00000
    486       9.3546      0.00000
    487       9.3707      0.00000
    488       9.3812      0.00000
    489       9.4051      0.00000
    490       9.4211      0.00000
    491       9.4314      0.00000
    492       9.4427      0.00000
    493       9.4597      0.00000
    494       9.4833      0.00000
    495       9.5036      0.00000
    496       9.5209      0.00000
    497       9.5268      0.00000
    498       9.5363      0.00000
    499       9.5443      0.00000
    500       9.5567      0.00000
    501       9.5759      0.00000
    502       9.5866      0.00000
    503       9.5989      0.00000
    504       9.6071      0.00000
    505       9.6212      0.00000
    506       9.6342      0.00000
    507       9.6504      0.00000
    508       9.6654      0.00000
    509       9.6721      0.00000
    510       9.6881      0.00000
    511       9.6910      0.00000
    512       9.7181      0.00000
    513       9.7334      0.00000
    514       9.7414      0.00000
    515       9.7431      0.00000
    516       9.7713      0.00000
    517       9.8137      0.00000
    518       9.8171      0.00000
    519       9.8315      0.00000
    520       9.8394      0.00000
    521       9.8608      0.00000
    522       9.8680      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3116      2.00000
      2     -36.2538      2.00000
      3     -36.2310      2.00000
      4     -36.1690      2.00000
      5     -36.1381      2.00000
      6     -36.1353      2.00000
      7     -36.1249      2.00000
      8     -36.0035      2.00000
      9     -35.9839      2.00000
     10     -35.9153      2.00000
     11     -35.8408      2.00000
     12     -35.8271      2.00000
     13     -35.8167      2.00000
     14     -35.8068      2.00000
     15     -35.7641      2.00000
     16     -35.7391      2.00000
     17     -35.7041      2.00000
     18     -35.7032      2.00000
     19     -35.6917      2.00000
     20     -35.6892      2.00000
     21     -35.6384      2.00000
     22     -35.5629      2.00000
     23     -35.5579      2.00000
     24     -35.5532      2.00000
     25     -35.5132      2.00000
     26     -35.5024      2.00000
     27     -35.4963      2.00000
     28     -35.4463      2.00000
     29     -35.4419      2.00000
     30     -35.4356      2.00000
     31     -19.2320      2.00000
     32     -18.6524      2.00000
     33     -18.5590      2.00000
     34     -18.4469      2.00000
     35     -18.3943      2.00000
     36     -18.3430      2.00000
     37     -18.3029      2.00000
     38     -18.2731      2.00000
     39     -18.2156      2.00000
     40     -18.2049      2.00000
     41     -18.1329      2.00000
     42     -18.0924      2.00000
     43     -18.0393      2.00000
     44     -18.0333      2.00000
     45     -18.0147      2.00000
     46     -18.0055      2.00000
     47     -17.9790      2.00000
     48     -17.9156      2.00000
     49     -17.8523      2.00000
     50     -17.6443      2.00000
     51     -17.5883      2.00000
     52     -17.5030      2.00000
     53     -17.4742      2.00000
     54     -17.4714      2.00000
     55     -17.4555      2.00000
     56     -17.4447      2.00000
     57     -17.3898      2.00000
     58     -17.3737      2.00000
     59     -17.3460      2.00000
     60     -17.3288      2.00000
     61     -17.3213      2.00000
     62     -17.2989      2.00000
     63     -17.2862      2.00000
     64     -17.2508      2.00000
     65     -17.2327      2.00000
     66     -17.2182      2.00000
     67     -17.2099      2.00000
     68     -17.1931      2.00000
     69     -17.1881      2.00000
     70     -17.1704      2.00000
     71     -17.1654      2.00000
     72     -17.1565      2.00000
     73     -17.1312      2.00000
     74     -17.1252      2.00000
     75     -17.0991      2.00000
     76     -17.0891      2.00000
     77     -17.0721      2.00000
     78     -17.0605      2.00000
     79     -17.0580      2.00000
     80     -17.0384      2.00000
     81     -17.0312      2.00000
     82     -17.0188      2.00000
     83     -17.0174      2.00000
     84     -16.9938      2.00000
     85     -16.9848      2.00000
     86     -16.9773      2.00000
     87     -16.9741      2.00000
     88     -16.9665      2.00000
     89     -16.9502      2.00000
     90     -16.9446      2.00000
     91     -16.9361      2.00000
     92     -16.9221      2.00000
     93     -16.9171      2.00000
     94     -16.9103      2.00000
     95     -16.8845      2.00000
     96     -16.8772      2.00000
     97     -16.8675      2.00000
     98     -16.8558      2.00000
     99     -16.8465      2.00000
    100     -16.8357      2.00000
    101     -16.8328      2.00000
    102     -16.8149      2.00000
    103     -16.8079      2.00000
    104     -16.7972      2.00000
    105     -16.7838      2.00000
    106     -16.7800      2.00000
    107     -16.7725      2.00000
    108     -16.7682      2.00000
    109     -16.7521      2.00000
    110     -16.7484      2.00000
    111     -16.7372      2.00000
    112     -16.7331      2.00000
    113     -16.7176      2.00000
    114     -16.7068      2.00000
    115     -16.7044      2.00000
    116     -16.6950      2.00000
    117     -16.6809      2.00000
    118     -16.6722      2.00000
    119     -16.6633      2.00000
    120     -16.6405      2.00000
    121     -16.6261      2.00000
    122     -16.6223      2.00000
    123     -16.6052      2.00000
    124     -16.5940      2.00000
    125     -16.5890      2.00000
    126     -16.5816      2.00000
    127     -16.5740      2.00000
    128     -16.5604      2.00000
    129     -16.5492      2.00000
    130     -16.5471      2.00000
    131     -16.5338      2.00000
    132     -16.4979      2.00000
    133     -16.4754      2.00000
    134     -16.4493      2.00000
    135     -16.4370      2.00000
    136     -16.4076      2.00000
    137     -16.3992      2.00000
    138     -16.3726      2.00000
    139     -16.3453      2.00000
    140     -15.7530      2.00000
    141     -15.6834      2.00000
    142     -15.6510      2.00000
    143     -15.6029      2.00000
    144     -15.5496      2.00000
    145     -15.4957      2.00000
    146     -15.4895      2.00000
    147     -15.4542      2.00000
    148     -15.4487      2.00000
    149     -15.4050      2.00000
    150     -15.3922      2.00000
    151     -15.3780      2.00000
    152     -15.3412      2.00000
    153     -15.3377      2.00000
    154     -15.3202      2.00000
    155     -15.3169      2.00000
    156     -15.3064      2.00000
    157     -15.2817      2.00000
    158     -15.2475      2.00000
    159     -15.2357      2.00000
    160     -15.2178      2.00000
    161     -15.2126      2.00000
    162     -15.1984      2.00000
    163     -15.1913      2.00000
    164     -15.1766      2.00000
    165     -15.1742      2.00000
    166     -15.1655      2.00000
    167     -15.1545      2.00000
    168     -15.1338      2.00000
    169     -15.1084      2.00000
    170     -15.0971      2.00000
    171     -15.0878      2.00000
    172     -15.0774      2.00000
    173     -15.0513      2.00000
    174     -15.0480      2.00000
    175     -15.0401      2.00000
    176     -15.0091      2.00000
    177     -15.0004      2.00000
    178     -14.9880      2.00000
    179     -14.9757      2.00000
    180     -14.9549      2.00000
    181     -14.9360      2.00000
    182     -14.9207      2.00000
    183     -14.9108      2.00000
    184     -14.8941      2.00000
    185     -14.8893      2.00000
    186     -14.8706      2.00000
    187     -14.8561      2.00000
    188     -14.8433      2.00000
    189     -14.8287      2.00000
    190     -14.7971      2.00000
    191     -14.7736      2.00000
    192     -14.7623      2.00000
    193     -14.7537      2.00000
    194     -14.7254      2.00000
    195     -14.7139      2.00000
    196     -14.5759      2.00000
    197     -14.5223      2.00000
    198     -14.4592      2.00000
    199      -7.0165      2.00000
    200      -5.4118      2.00000
    201      -5.3220      2.00000
    202      -5.2169      2.00000
    203      -5.1048      2.00000
    204      -5.0646      2.00000
    205      -4.9970      2.00000
    206      -4.9754      2.00000
    207      -4.9617      2.00000
    208      -4.9314      2.00000
    209      -4.8845      2.00000
    210      -4.8012      2.00000
    211      -4.7897      2.00000
    212      -4.7554      2.00000
    213      -4.7050      2.00000
    214      -4.6786      2.00000
    215      -4.6602      2.00000
    216      -4.6042      2.00000
    217      -4.5390      2.00000
    218      -3.6766      2.00000
    219      -3.4946      2.00000
    220      -3.3772      2.00000
    221      -3.2534      2.00000
    222      -3.2333      2.00000
    223      -3.1343      2.00000
    224      -3.1183      2.00000
    225      -3.0853      2.00000
    226      -3.0681      2.00000
    227      -3.0440      2.00000
    228      -3.0118      2.00000
    229      -2.9879      2.00000
    230      -2.9718      2.00000
    231      -2.9633      2.00000
    232      -2.9452      2.00000
    233      -2.9262      2.00000
    234      -2.8949      2.00000
    235      -2.8713      2.00000
    236      -2.8455      2.00000
    237      -2.8012      2.00000
    238      -2.7865      2.00000
    239      -2.7646      2.00000
    240      -2.7441      2.00000
    241      -2.7365      2.00000
    242      -2.7344      2.00000
    243      -2.7203      2.00000
    244      -2.7104      2.00000
    245      -2.6852      2.00000
    246      -2.6675      2.00000
    247      -2.6572      2.00000
    248      -2.6297      2.00000
    249      -2.6257      2.00000
    250      -2.6001      2.00000
    251      -2.5913      2.00000
    252      -2.5619      2.00000
    253      -2.5558      2.00000
    254      -2.5502      2.00000
    255      -2.5147      2.00000
    256      -2.4989      2.00000
    257      -2.4765      2.00000
    258      -2.4422      2.00000
    259      -2.4226      2.00000
    260      -2.4063      2.00000
    261      -2.3937      2.00000
    262      -2.3833      2.00000
    263      -2.3465      2.00000
    264      -2.3326      2.00000
    265      -2.2954      2.00000
    266      -2.2722      2.00000
    267      -2.2601      2.00000
    268      -2.2269      2.00000
    269      -2.2077      2.00000
    270      -2.1804      2.00000
    271      -2.1739      2.00000
    272      -2.1441      2.00000
    273      -2.1185      2.00000
    274      -2.0872      2.00000
    275      -2.0379      2.00000
    276      -1.9726      2.00000
    277      -1.7655      2.00000
    278      -1.6528      2.00000
    279      -1.2145      2.00000
    280      -1.1300      2.00000
    281      -1.0519      2.00000
    282      -1.0481      2.00000
    283      -1.0000      2.00000
    284      -0.9667      2.00000
    285      -0.9468      2.00000
    286      -0.8695      2.00000
    287      -0.8525      2.00000
    288      -0.8080      2.00000
    289      -0.7974      2.00000
    290      -0.7789      2.00000
    291      -0.7622      2.00000
    292      -0.7367      2.00000
    293      -0.7154      2.00000
    294      -0.7027      2.00000
    295      -0.6972      2.00000
    296      -0.6781      2.00000
    297      -0.6631      2.00000
    298      -0.6309      2.00000
    299      -0.6231      2.00000
    300      -0.6182      2.00000
    301      -0.6068      2.00000
    302      -0.5600      2.00000
    303      -0.5468      2.00000
    304      -0.5354      2.00000
    305      -0.5202      2.00000
    306      -0.4906      2.00000
    307      -0.4612      2.00000
    308      -0.4487      2.00000
    309      -0.4364      2.00000
    310      -0.4262      2.00000
    311      -0.3854      2.00000
    312      -0.3748      2.00000
    313      -0.3655      2.00000
    314      -0.3476      2.00000
    315      -0.3409      2.00000
    316      -0.3131      2.00000
    317      -0.3064      2.00000
    318      -0.2993      2.00000
    319      -0.2863      2.00000
    320      -0.2782      2.00000
    321      -0.2673      2.00000
    322      -0.2344      2.00000
    323      -0.2261      2.00000
    324      -0.2134      2.00000
    325      -0.2074      2.00000
    326      -0.1957      2.00000
    327      -0.1778      2.00000
    328      -0.1597      2.00000
    329      -0.1386      2.00000
    330      -0.1297      2.00000
    331      -0.1157      2.00000
    332      -0.1123      2.00000
    333      -0.0872      2.00000
    334      -0.0635      2.00000
    335      -0.0400      2.00000
    336      -0.0060      2.00000
    337       0.0034      2.00000
    338       0.0166      2.00000
    339       0.0492      2.00000
    340       0.0552      2.00000
    341       0.0682      2.00000
    342       0.0871      2.00000
    343       0.0994      2.00000
    344       0.1284      2.00000
    345       0.1537      2.00000
    346       0.1797      2.00000
    347       0.2052      2.00000
    348       0.2162      2.00000
    349       0.2197      2.00000
    350       0.2463      2.00000
    351       0.2569      2.00000
    352       0.2826      2.00000
    353       0.3039      2.00000
    354       0.3364      2.00000
    355       0.3465      2.00000
    356       0.3824      2.00000
    357       0.4102      2.00000
    358       0.4172      2.00000
    359       0.4485      2.00000
    360       0.4769      2.00000
    361       0.4947      2.00000
    362       0.5256      2.00000
    363       0.5482      2.00000
    364       0.5612      2.00000
    365       0.6435      2.00000
    366       0.6756      2.00000
    367       0.6956      2.00000
    368       0.7096      2.00000
    369       0.7211      2.00000
    370       0.8645      2.00000
    371       0.8778      2.00000
    372       0.9088      2.00000
    373       0.9452      2.00000
    374       0.9854      2.00000
    375       1.0077      2.00000
    376       1.0164      2.00000
    377       1.0571      2.00000
    378       1.0685      2.00000
    379       1.0744      2.00000
    380       1.1156      2.00000
    381       1.1172      2.00000
    382       1.1248      2.00000
    383       1.1694      2.00000
    384       1.1770      2.00000
    385       1.2105      2.00000
    386       1.2191      2.00000
    387       1.2274      2.00000
    388       1.2416      2.00000
    389       1.2508      2.00000
    390       1.2668      2.00000
    391       1.2780      2.00000
    392       1.2887      2.00000
    393       1.3087      2.00000
    394       1.3316      2.00000
    395       1.3475      2.00000
    396       1.3593      2.00000
    397       1.3689      2.00000
    398       1.3911      2.00000
    399       1.4064      2.00000
    400       1.4083      2.00000
    401       1.4162      2.00000
    402       1.4316      2.00000
    403       1.4377      2.00000
    404       1.4582      2.00000
    405       1.4766      2.00000
    406       1.4821      2.00000
    407       1.4978      2.00000
    408       1.5077      2.00000
    409       1.5252      2.00000
    410       1.5445      2.00000
    411       1.5554      2.00000
    412       1.5699      2.00000
    413       1.5986      2.00000
    414       1.6028      2.00000
    415       1.6150      2.00000
    416       1.6169      2.00000
    417       1.6510      2.00000
    418       1.6556      2.00000
    419       1.6902      2.00000
    420       1.7086      2.00000
    421       1.7183      2.00000
    422       1.7339      2.00000
    423       1.7620      2.00000
    424       1.7783      2.00000
    425       1.7990      2.00000
    426       1.8094      2.00000
    427       1.8349      2.00000
    428       1.8790      2.00000
    429       1.9308      2.00000
    430       1.9632      2.00000
    431       1.9927      2.00000
    432       2.0388      2.00000
    433       7.1515      0.00000
    434       7.9351      0.00000
    435       7.9653      0.00000
    436       8.0680      0.00000
    437       8.1010      0.00000
    438       8.1467      0.00000
    439       8.2902      0.00000
    440       8.3130      0.00000
    441       8.3926      0.00000
    442       8.4696      0.00000
    443       8.4922      0.00000
    444       8.5111      0.00000
    445       8.5496      0.00000
    446       8.5753      0.00000
    447       8.5925      0.00000
    448       8.6150      0.00000
    449       8.6487      0.00000
    450       8.6720      0.00000
    451       8.6806      0.00000
    452       8.7291      0.00000
    453       8.7454      0.00000
    454       8.7998      0.00000
    455       8.8232      0.00000
    456       8.8342      0.00000
    457       8.8602      0.00000
    458       8.8774      0.00000
    459       8.9012      0.00000
    460       8.9358      0.00000
    461       8.9587      0.00000
    462       8.9776      0.00000
    463       9.0040      0.00000
    464       9.0059      0.00000
    465       9.0193      0.00000
    466       9.0459      0.00000
    467       9.0582      0.00000
    468       9.0972      0.00000
    469       9.1022      0.00000
    470       9.1173      0.00000
    471       9.1397      0.00000
    472       9.1610      0.00000
    473       9.1793      0.00000
    474       9.1978      0.00000
    475       9.2123      0.00000
    476       9.2237      0.00000
    477       9.2243      0.00000
    478       9.2415      0.00000
    479       9.2504      0.00000
    480       9.2673      0.00000
    481       9.2828      0.00000
    482       9.2945      0.00000
    483       9.3270      0.00000
    484       9.3348      0.00000
    485       9.3513      0.00000
    486       9.3621      0.00000
    487       9.3659      0.00000
    488       9.3855      0.00000
    489       9.3976      0.00000
    490       9.4205      0.00000
    491       9.4217      0.00000
    492       9.4336      0.00000
    493       9.4709      0.00000
    494       9.4749      0.00000
    495       9.4974      0.00000
    496       9.5121      0.00000
    497       9.5297      0.00000
    498       9.5451      0.00000
    499       9.5588      0.00000
    500       9.5612      0.00000
    501       9.5792      0.00000
    502       9.5807      0.00000
    503       9.6007      0.00000
    504       9.6157      0.00000
    505       9.6231      0.00000
    506       9.6370      0.00000
    507       9.6568      0.00000
    508       9.6688      0.00000
    509       9.6896      0.00000
    510       9.7025      0.00000
    511       9.7073      0.00000
    512       9.7165      0.00000
    513       9.7259      0.00000
    514       9.7548      0.00000
    515       9.7643      0.00000
    516       9.7819      0.00000
    517       9.7985      0.00000
    518       9.8180      0.00000
    519       9.8319      0.00000
    520       9.8428      0.00000
    521       9.8577      0.00000
    522       9.8710      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.919   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16929.82208-16785.53265-15841.85917    41.03827   -13.23436   -50.12695
  Hartree  5570.05592  5634.28052  6095.89428    18.40734     3.04297   -22.24500
  E(xc)   -4053.73897 -4053.14692 -4048.85695     0.18113    -0.22536    -0.11367
  Local   -1917.91768 -2105.13741 -3455.99632   -50.33651    -0.95318    65.78279
  n-local -2183.60448 -2182.86732 -2199.71241     1.34706     0.95240    -0.45544
  augment  1164.25749  1162.83816  1165.46897    -0.77868     0.58409     0.50429
  Kinetic 15138.05360 15114.00142 15071.68948   -14.42363     9.09775     6.31071
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.81271   -51.66071   -49.46863    -4.56502    -0.73569    -0.34327
  in kB     -47.73264   -50.51762   -48.37404    -4.46401    -0.71941    -0.33567
  external pressure =      -48.87 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.378E+01 0.977E+02   -.113E+03 0.578E+01 -.124E+03   0.178E+02 -.956E+01 0.266E+02   -.101E-03 0.315E-03 0.156E-02
   0.998E+02 -.929E+00 0.106E+03   -.120E+03 0.836E+01 -.132E+03   0.205E+02 -.743E+01 0.264E+02   -.101E-03 0.118E-03 -.438E-03
   0.105E+03 0.401E+01 0.894E+02   -.123E+03 0.602E+01 -.115E+03   0.177E+02 -.100E+02 0.256E+02   -.569E-03 -.353E-03 -.763E-03
   -.892E+02 0.267E+01 -.960E+02   0.105E+03 -.141E+02 0.122E+03   -.163E+02 0.114E+02 -.264E+02   -.237E-03 0.619E-05 -.526E-06
   -.108E+03 -.122E+01 -.104E+03   0.127E+03 -.796E+01 0.131E+03   -.188E+02 0.917E+01 -.275E+02   0.363E-03 0.124E-03 -.135E-02
   -.889E+02 -.185E+01 -.103E+03   0.106E+03 -.871E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.103E-03 0.405E-03 0.147E-02
   -.501E+02 0.789E+02 0.976E+02   0.509E+02 -.988E+02 -.124E+03   -.860E+00 0.199E+02 0.266E+02   -.190E-03 -.244E-03 0.162E-02
   -.583E+02 0.805E+02 0.105E+03   0.625E+02 -.101E+03 -.132E+03   -.423E+01 0.208E+02 0.268E+02   -.150E-03 0.425E-04 -.380E-03
   -.581E+02 0.896E+02 0.854E+02   0.585E+02 -.110E+03 -.110E+03   -.435E+00 0.204E+02 0.250E+02   0.778E-03 -.456E-03 -.823E-03
   0.425E+02 -.730E+02 -.920E+02   -.410E+02 0.926E+02 0.118E+03   -.155E+01 -.196E+02 -.263E+02   0.354E-03 -.412E-05 0.140E-03
   0.660E+02 -.852E+02 -.104E+03   -.684E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.475E-03 0.302E-03 -.154E-02
   0.452E+02 -.754E+02 -.103E+03   -.445E+02 0.951E+02 0.131E+03   -.637E+00 -.197E+02 -.274E+02   -.219E-03 -.284E-03 0.144E-02
   -.419E+02 -.821E+02 0.983E+02   0.587E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.350E-03 -.340E-04 0.157E-02
   -.401E+02 -.839E+02 0.102E+03   0.573E+02 0.937E+02 -.129E+03   -.173E+02 -.985E+01 0.275E+02   0.174E-04 0.471E-03 -.160E-03
   -.452E+02 -.899E+02 0.988E+02   0.623E+02 0.994E+02 -.125E+03   -.172E+02 -.959E+01 0.259E+02   0.469E-04 0.101E-02 -.678E-03
   0.388E+02 0.718E+02 -.106E+03   -.557E+02 -.794E+02 0.134E+03   0.169E+02 0.757E+01 -.276E+02   0.149E-03 0.363E-03 -.793E-04
   0.507E+02 0.782E+02 -.975E+02   -.682E+02 -.872E+02 0.125E+03   0.175E+02 0.901E+01 -.276E+02   -.139E-03 -.336E-03 -.126E-02
   0.414E+02 0.768E+02 -.105E+03   -.587E+02 -.858E+02 0.133E+03   0.173E+02 0.900E+01 -.278E+02   0.341E-03 -.259E-03 0.137E-02
   -.913E+02 -.521E+01 0.998E+02   0.109E+03 -.385E+01 -.127E+03   -.174E+02 0.906E+01 0.272E+02   0.172E-03 0.681E-04 0.913E-03
   -.964E+02 -.309E+01 0.103E+03   0.113E+03 -.695E+01 -.132E+03   -.162E+02 0.100E+02 0.287E+02   -.567E-03 0.981E-04 -.184E-02
   -.926E+02 -.180E+01 0.994E+02   0.110E+03 -.782E+01 -.126E+03   -.171E+02 0.962E+01 0.263E+02   0.387E-03 0.165E-03 0.855E-03
   0.851E+02 -.340E+00 -.104E+03   -.101E+03 0.110E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.149E-03 0.648E-05 0.961E-03
   0.869E+02 -.640E+01 -.870E+02   -.101E+03 0.177E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.157E-03 0.329E-03 -.199E-02
   0.849E+02 0.457E+01 -.105E+03   -.101E+03 0.559E+01 0.134E+03   0.164E+02 -.102E+02 -.281E+02   -.253E-03 0.458E-04 0.172E-03
   0.525E+02 -.789E+02 0.994E+02   -.529E+02 0.990E+02 -.127E+03   0.393E+00 -.201E+02 0.272E+02   -.602E-05 0.112E-03 0.847E-03
   0.587E+02 -.765E+02 0.103E+03   -.580E+02 0.959E+02 -.132E+03   -.654E+00 -.194E+02 0.283E+02   -.134E-03 -.432E-03 -.173E-02
   0.503E+02 -.791E+02 0.998E+02   -.503E+02 0.987E+02 -.126E+03   0.304E-01 -.196E+02 0.266E+02   -.294E-03 0.282E-03 0.870E-03
   -.440E+02 0.750E+02 -.104E+03   0.426E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.273E+02   0.308E-04 0.165E-03 0.904E-03
   -.436E+02 0.805E+02 -.821E+02   0.403E+02 -.995E+02 0.108E+03   0.327E+01 0.191E+02 -.260E+02   -.680E-04 -.209E-03 -.190E-02
   -.473E+02 0.754E+02 -.104E+03   0.465E+02 -.952E+02 0.133E+03   0.844E+00 0.198E+02 -.282E+02   0.217E-03 -.181E-03 0.134E-03
   0.412E+02 0.841E+02 0.999E+02   -.579E+02 -.960E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.143E-04 0.645E-04 0.824E-03
   0.491E+02 0.749E+02 0.104E+03   -.658E+02 -.862E+02 -.129E+03   0.167E+02 0.112E+02 0.258E+02   0.666E-03 0.273E-02 -.249E-02
   0.453E+02 0.815E+02 0.960E+02   -.625E+02 -.916E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.268E-04 -.352E-03 0.860E-03
   -.441E+02 -.756E+02 -.103E+03   0.617E+02 0.846E+02 0.130E+03   -.176E+02 -.906E+01 -.270E+02   -.113E-03 -.174E-03 0.915E-03
   -.502E+02 -.680E+02 -.956E+02   0.678E+02 0.766E+02 0.121E+03   -.176E+02 -.863E+01 -.253E+02   0.210E-03 0.537E-03 -.160E-02
   -.420E+02 -.807E+02 -.103E+03   0.596E+02 0.906E+02 0.131E+03   -.177E+02 -.991E+01 -.280E+02   0.160E-03 -.305E-04 0.415E-03
   -.654E+02 -.238E+02 -.412E+01   0.911E+02 0.429E+02 0.444E+01   -.257E+02 -.191E+02 -.315E+00   -.678E-04 -.133E-03 0.173E-02
   -.742E+02 -.243E+02 -.992E+00   0.100E+03 0.438E+02 0.209E+01   -.259E+02 -.195E+02 -.108E+01   0.406E-04 0.659E-04 -.175E-02
   -.650E+02 -.242E+02 -.309E+01   0.909E+02 0.430E+02 0.359E+01   -.260E+02 -.188E+02 -.507E+00   0.105E-02 0.425E-03 -.431E-03
   0.632E+02 0.251E+02 0.204E+01   -.891E+02 -.440E+02 -.233E+01   0.259E+02 0.189E+02 0.291E+00   0.475E-03 0.138E-03 0.607E-03
   0.740E+02 0.235E+02 0.612E+01   -.983E+02 -.444E+02 -.676E+01   0.243E+02 0.209E+02 0.638E+00   -.443E-03 0.167E-03 -.227E-02
   0.637E+02 0.234E+02 -.875E+00   -.894E+02 -.426E+02 0.916E+00   0.257E+02 0.192E+02 -.425E-01   -.209E-03 -.152E-03 0.174E-02
   0.523E+02 -.412E+02 -.407E+01   -.817E+02 0.540E+02 0.416E+01   0.295E+02 -.128E+02 -.963E-01   0.116E-03 -.237E-06 0.179E-02
   0.541E+02 -.325E+02 -.130E+00   -.836E+02 0.458E+02 -.257E-01   0.295E+02 -.133E+02 0.166E+00   0.283E-03 -.719E-04 -.153E-02
   0.510E+02 -.466E+02 -.604E+00   -.802E+02 0.596E+02 0.117E+01   0.292E+02 -.130E+02 -.581E+00   -.846E-03 0.730E-03 -.293E-03
   -.521E+02 0.476E+02 0.105E+01   0.812E+02 -.603E+02 -.155E+01   -.291E+02 0.127E+02 0.496E+00   -.256E-03 0.308E-03 0.579E-03
   -.577E+02 0.205E+02 0.792E+01   0.885E+02 -.307E+02 -.849E+01   -.308E+02 0.102E+02 0.582E+00   0.409E-03 0.110E-02 -.240E-02
   -.526E+02 0.430E+02 -.920E+00   0.821E+02 -.557E+02 0.812E+00   -.295E+02 0.127E+02 0.112E+00   0.239E-03 -.199E-03 0.162E-02
   0.110E+02 0.663E+02 0.455E+00   -.731E+01 -.981E+02 -.707E+00   -.373E+01 0.318E+02 0.253E+00   -.329E-04 0.156E-03 0.178E-02
   -.993E-01 0.670E+02 0.950E+01   0.495E+01 -.987E+02 -.976E+01   -.482E+01 0.318E+02 0.245E+00   -.613E-03 0.499E-05 -.128E-02
   0.104E+02 0.691E+02 0.263E+00   -.674E+01 -.101E+03 -.184E+00   -.362E+01 0.318E+02 -.843E-01   -.204E-03 -.948E-03 -.378E-03
   -.872E+01 -.703E+02 -.837E+01   0.520E+01 0.102E+03 0.910E+01   0.351E+01 -.320E+02 -.729E+00   -.429E-04 -.348E-03 0.596E-03
   0.436E+01 -.638E+02 0.842E+00   -.108E+02 0.954E+02 -.899E+00   0.646E+01 -.316E+02 0.647E-01   -.516E-03 0.651E-04 -.229E-02
   -.104E+02 -.664E+02 -.401E+01   0.657E+01 0.982E+02 0.441E+01   0.379E+01 -.319E+02 -.391E+00   0.212E-05 0.238E-03 0.169E-02
   -.859E+02 0.128E+02 0.153E+01   0.114E+03 0.202E+01 -.248E+01   -.285E+02 -.148E+02 0.953E+00   -.110E-04 0.173E-03 0.136E-02
   -.826E+02 0.338E+01 0.274E+02   0.111E+03 0.121E+02 -.312E+02   -.279E+02 -.155E+02 0.379E+01   -.185E-03 0.224E-03 -.891E-03
   -.874E+02 0.142E+02 0.124E+00   0.116E+03 0.715E+00 -.740E+00   -.286E+02 -.149E+02 0.626E+00   -.365E-03 -.254E-03 -.516E-03
   0.848E+02 -.143E+02 -.163E+01   -.113E+03 -.460E+00 0.110E+01   0.286E+02 0.148E+02 0.540E+00   -.716E-04 -.375E-04 0.379E-03
   0.639E+02 0.681E+01 -.126E+02   -.900E+02 -.235E+02 0.145E+02   0.261E+02 0.167E+02 -.190E+01   -.328E-03 0.360E-03 -.163E-02
   0.854E+02 -.133E+02 0.559E+00   -.114E+03 -.149E+01 -.928E+00   0.284E+02 0.148E+02 0.377E+00   -.142E-03 0.240E-03 0.129E-02
   0.324E+02 -.804E+02 0.279E+01   -.595E+02 0.976E+02 -.388E+01   0.270E+02 -.172E+02 0.109E+01   -.682E-04 -.139E-03 0.134E-02
   0.369E+02 -.730E+02 0.124E+02   -.642E+02 0.900E+02 -.153E+02   0.273E+02 -.169E+02 0.293E+01   -.284E-03 -.228E-03 -.897E-03
   0.325E+02 -.844E+02 0.277E+01   -.597E+02 0.102E+03 -.367E+01   0.272E+02 -.175E+02 0.921E+00   0.491E-03 -.124E-03 -.662E-03
   -.339E+02 0.839E+02 -.982E+00   0.611E+02 -.101E+03 0.358E+00   -.272E+02 0.175E+02 0.637E+00   0.208E-03 -.261E-04 0.272E-03
   -.499E+02 0.566E+02 -.197E+01   0.777E+02 -.704E+02 0.327E+01   -.278E+02 0.138E+02 -.132E+01   -.114E-03 -.306E-03 -.154E-02
   -.314E+02 0.807E+02 -.229E+01   0.584E+02 -.979E+02 0.224E+01   -.270E+02 0.172E+02 0.551E-01   -.140E-03 -.144E-03 0.138E-02
   0.551E+02 0.677E+02 -.376E+01   -.566E+02 -.998E+02 0.348E+01   0.145E+01 0.321E+02 0.285E+00   0.129E-03 -.996E-04 0.132E-02
   0.676E+02 0.730E+02 -.206E+01   -.704E+02 -.105E+03 0.226E+01   0.276E+01 0.323E+02 -.171E+00   0.593E-03 0.249E-03 -.150E-02
   0.553E+02 0.660E+02 -.262E+01   -.568E+02 -.982E+02 0.294E+01   0.154E+01 0.322E+02 -.287E+00   -.125E-03 0.490E-03 -.712E-03
   -.526E+02 -.667E+02 0.983E+01   0.540E+02 0.986E+02 -.121E+02   -.140E+01 -.319E+02 0.224E+01   -.642E-06 0.157E-03 0.324E-03
   -.424E+02 -.607E+02 0.144E+02   0.422E+02 0.920E+02 -.161E+02   0.266E+00 -.314E+02 0.165E+01   0.566E-03 0.751E-03 -.125E-02
   -.546E+02 -.683E+02 0.334E+01   0.560E+02 0.100E+03 -.419E+01   -.139E+01 -.321E+02 0.850E+00   0.187E-03 -.156E-04 0.137E-02
   -.125E+00 0.250E+00 0.284E+02   0.214E+00 0.726E-01 -.613E+02   -.895E-01 -.324E+00 0.329E+02   -.182E-04 0.695E-04 0.606E-03
   -.175E+02 -.414E+02 0.145E+02   0.271E+02 0.635E+02 -.360E+02   -.961E+01 -.220E+02 0.214E+02   -.851E-03 -.185E-02 0.844E-03
   0.159E+01 0.266E+01 0.434E+02   -.176E+01 -.264E+01 -.764E+02   0.173E+00 -.195E-01 0.330E+02   0.709E-04 -.652E-04 -.125E-02
   0.579E+00 -.897E+00 0.250E+02   -.196E+00 0.208E+01 -.578E+02   -.389E+00 -.119E+01 0.328E+02   0.442E-04 0.136E-03 -.590E-03
   0.240E+02 0.512E+02 -.645E+01   -.392E+02 -.887E+02 -.135E+01   0.153E+02 0.375E+02 0.766E+01   -.133E-02 -.230E-02 0.437E-02
   0.104E+00 0.406E+00 0.317E+02   -.158E+00 -.301E+00 -.645E+02   0.537E-01 -.104E+00 0.329E+02   0.334E-04 0.489E-05 0.551E-03
   0.106E+03 0.448E+02 -.141E+01   -.104E+03 -.457E+02 0.143E+01   -.192E+01 0.826E+00 -.269E-01   0.726E-04 -.163E-03 0.312E-02
   0.987E+02 0.390E+02 0.249E+01   -.965E+02 -.393E+02 -.274E+01   -.220E+01 0.353E+00 0.237E+00   0.538E-03 0.317E-03 -.273E-02
   0.110E+03 0.478E+02 0.129E+02   -.108E+03 -.486E+02 -.122E+02   -.184E+01 0.767E+00 -.709E+00   -.101E-03 -.852E-03 -.982E-03
   -.107E+03 -.474E+02 -.412E+01   0.106E+03 0.482E+02 0.372E+01   0.198E+01 -.784E+00 0.402E+00   -.241E-04 0.521E-04 0.953E-03
   -.108E+03 -.567E+02 0.325E+01   0.106E+03 0.558E+02 -.283E+01   0.263E+01 0.849E+00 -.415E+00   0.756E-03 0.617E-03 -.392E-02
   -.108E+03 -.480E+02 0.982E+01   0.106E+03 0.488E+02 -.933E+01   0.198E+01 -.772E+00 -.501E+00   0.436E-03 0.169E-03 0.284E-02
   -.956E+02 0.700E+02 0.226E+00   0.952E+02 -.679E+02 -.200E+00   0.325E+00 -.212E+01 -.302E-01   0.117E-03 0.300E-03 0.317E-02
   -.912E+02 0.566E+02 -.270E+00   0.909E+02 -.548E+02 -.689E+00   0.244E+00 -.177E+01 0.940E+00   -.489E-04 -.944E-04 -.205E-02
   -.961E+02 0.752E+02 0.168E+02   0.960E+02 -.731E+02 -.161E+02   0.104E+00 -.204E+01 -.705E+00   0.776E-03 0.224E-03 -.101E-02
   0.889E+02 -.745E+02 -.336E+01   -.887E+02 0.723E+02 0.305E+01   -.211E+00 0.213E+01 0.320E+00   0.109E-03 0.165E-03 0.932E-03
   0.122E+03 -.571E+02 0.327E+01   -.119E+03 0.549E+02 -.299E+01   -.312E+01 0.216E+01 -.269E+00   -.436E-03 -.107E-03 -.344E-02
   0.954E+02 -.695E+02 0.714E+01   -.951E+02 0.674E+02 -.664E+01   -.317E+00 0.210E+01 -.492E+00   -.322E-03 0.307E-03 0.269E-02
   -.110E+02 -.118E+03 0.137E+01   0.936E+01 0.116E+03 -.129E+01   0.162E+01 0.134E+01 -.824E-01   -.194E-03 -.323E-04 0.309E-02
   0.101E+02 -.105E+03 -.107E+01   -.110E+02 0.104E+03 0.320E+00   0.862E+00 0.146E+01 0.744E+00   -.349E-03 -.641E-04 -.181E-02
   -.904E+01 -.118E+03 0.192E+02   0.741E+01 0.117E+03 -.185E+02   0.163E+01 0.117E+01 -.722E+00   -.558E-03 0.642E-03 -.112E-02
   0.150E+02 0.113E+03 -.948E+01   -.133E+02 -.112E+03 0.894E+01   -.175E+01 -.129E+01 0.545E+00   -.305E-04 0.449E-04 0.779E-03
   -.329E+02 0.123E+03 0.377E+01   0.321E+02 -.119E+03 -.371E+01   0.696E+00 -.350E+01 -.496E-01   -.736E-04 -.556E-03 -.356E-02
   0.120E+02 0.118E+03 0.714E+01   -.103E+02 -.116E+03 -.665E+01   -.164E+01 -.131E+01 -.487E+00   -.612E-04 -.450E-03 0.283E-02
   0.116E+01 0.576E+01 -.621E+02   -.843E+00 -.578E+01 0.617E+02   -.321E+00 0.150E-01 0.462E+00   0.118E-03 0.102E-03 -.814E-03
   -.116E+02 0.283E+01 -.403E+02   0.113E+02 -.287E+01 0.410E+02   0.319E+00 0.212E-01 -.691E+00   -.106E-03 0.233E-03 -.299E-02
   0.159E+01 0.106E+01 -.528E+02   -.154E+01 -.104E+01 0.532E+02   -.549E-01 -.211E-01 -.353E+00   -.544E-04 0.131E-04 0.399E-02
   0.339E+01 0.153E+02 0.392E+02   -.331E+01 -.150E+02 -.399E+02   -.879E-01 -.332E+00 0.746E+00   0.105E-04 -.176E-03 -.356E-03
   0.223E+01 -.703E+01 0.642E+02   -.249E+01 0.703E+01 -.633E+02   0.257E+00 -.270E-03 -.842E+00   -.119E-03 0.104E-03 -.312E-02
   -.448E+00 -.391E+00 0.512E+02   0.464E+00 0.388E+00 -.511E+02   -.172E-01 0.488E-02 -.575E-01   0.477E-04 -.382E-04 0.389E-02
   0.472E+01 0.132E+01 -.640E+02   -.458E+01 -.132E+01 0.638E+02   -.135E+00 -.595E-02 0.220E+00   0.311E-04 -.113E-05 0.227E-02
   0.798E+01 -.179E+02 -.499E+02   -.829E+01 0.177E+02 0.494E+02   0.304E+00 0.255E+00 0.541E+00   -.161E-03 0.199E-03 -.431E-02
   0.205E+01 0.675E+00 -.417E+02   -.201E+01 -.666E+00 0.427E+02   -.400E-01 -.164E-01 -.918E+00   -.804E-04 -.335E-04 0.154E-02
   -.624E+01 0.275E+01 0.418E+02   0.620E+01 -.275E+01 -.422E+02   0.427E-01 -.493E-02 0.450E+00   0.378E-04 -.299E-04 0.243E-02
   -.155E+02 0.253E+02 0.444E+02   0.154E+02 -.251E+02 -.453E+02   0.544E-01 -.214E+00 0.904E+00   0.898E-04 0.170E-03 -.437E-02
   -.305E+01 -.174E+01 0.648E+02   0.296E+01 0.175E+01 -.642E+02   0.877E-01 -.112E-01 -.625E+00   -.823E-04 0.943E-04 0.169E-02
   0.102E+02 0.410E+02 -.450E+00   -.112E+02 -.402E+02 0.591E+00   0.100E+01 -.760E+00 -.159E+00   0.294E-04 0.179E-03 0.155E-02
   0.764E+01 0.316E+02 0.117E+02   -.878E+01 -.311E+02 -.116E+02   0.116E+01 -.578E+00 -.555E-01   0.166E-03 0.238E-03 -.123E-02
   0.861E+01 0.433E+02 -.194E+01   -.958E+01 -.425E+02 0.245E+01   0.993E+00 -.894E+00 -.500E+00   -.354E-03 0.638E-03 -.403E-03
   -.695E+01 -.431E+02 -.416E+00   0.796E+01 0.423E+02 0.317E+00   -.100E+01 0.816E+00 0.930E-01   -.639E-04 0.240E-03 0.477E-03
   -.203E+02 -.373E+02 -.168E+01   0.221E+02 0.362E+02 0.160E+01   -.178E+01 0.107E+01 0.109E+00   0.326E-03 0.116E-03 -.200E-02
   -.971E+01 -.414E+02 0.526E+00   0.107E+02 0.407E+02 -.143E+00   -.103E+01 0.763E+00 -.402E+00   0.165E-03 0.194E-03 0.154E-02
   -.409E+02 -.130E+02 -.229E+00   0.407E+02 0.117E+02 0.374E+00   0.182E+00 0.130E+01 -.160E+00   -.154E-03 -.107E-03 0.158E-02
   -.400E+02 -.113E+02 0.753E+01   0.399E+02 0.102E+02 -.784E+01   0.932E-01 0.117E+01 0.327E+00   -.348E-03 -.436E-04 -.134E-02
   -.425E+02 -.136E+02 -.196E+01   0.422E+02 0.124E+02 0.263E+01   0.367E+00 0.125E+01 -.663E+00   -.472E-03 -.567E-03 -.296E-03
   0.413E+02 0.143E+02 0.170E+01   -.411E+02 -.131E+02 -.171E+01   -.246E+00 -.123E+01 0.127E-01   -.144E-03 -.236E-03 0.433E-03
   0.495E+02 0.328E+01 0.121E+01   -.494E+02 -.117E+01 -.112E+01   -.877E-01 -.211E+01 -.836E-01   -.518E-03 0.330E-03 -.189E-02
   0.413E+02 0.122E+02 -.107E+00   -.412E+02 -.109E+02 0.433E+00   -.154E+00 -.129E+01 -.348E+00   -.242E-03 0.128E-03 0.151E-02
   0.316E+02 -.281E+02 -.202E+01   -.305E+02 0.286E+02 0.217E+01   -.115E+01 -.495E+00 -.170E+00   0.130E-03 -.111E-03 0.158E-02
   0.300E+02 -.236E+02 -.139E+01   -.294E+02 0.239E+02 0.773E+00   -.621E+00 -.309E+00 0.633E+00   0.151E-03 -.167E-03 -.106E-02
   0.322E+02 -.329E+02 0.440E+00   -.309E+02 0.333E+02 0.156E+00   -.130E+01 -.373E+00 -.586E+00   0.783E-03 -.108E-03 -.510E-03
   -.302E+02 0.286E+02 -.425E+00   0.290E+02 -.292E+02 0.332E+00   0.126E+01 0.599E+00 0.911E-01   0.191E-03 -.730E-04 0.461E-03
   -.209E+02 0.175E+02 0.940E+01   0.201E+02 -.187E+02 -.850E+01   0.728E+00 0.114E+01 -.869E+00   0.206E-03 -.170E-03 -.186E-02
   -.319E+02 0.289E+02 -.213E+00   0.307E+02 -.294E+02 0.667E+00   0.121E+01 0.500E+00 -.470E+00   0.420E-04 -.317E-03 0.153E-02
   0.108E+01 0.180E+01 -.759E+02   -.119E+01 -.207E+01 0.837E+02   0.101E+00 0.259E+00 -.783E+01   -.499E-05 0.373E-06 -.205E-04
   -.747E+01 -.178E+02 -.709E+02   0.879E+01 0.210E+02 0.783E+02   -.130E+01 -.312E+01 -.739E+01   -.112E-03 -.278E-03 -.123E-03
   -.140E+00 0.139E+00 -.755E+02   0.154E+00 -.159E+00 0.833E+02   -.137E-01 0.178E-01 -.784E+01   0.153E-05 0.409E-05 0.403E-03
   0.185E+00 0.682E+00 -.753E+02   -.213E+00 -.755E+00 0.832E+02   0.251E-01 0.695E-01 -.784E+01   -.617E-05 0.110E-04 0.278E-03
   -.120E+02 -.268E+02 0.520E+02   0.139E+02 0.316E+02 -.577E+02   -.188E+01 -.474E+01 0.568E+01   -.167E-05 0.658E-05 -.335E-03
   -.697E-01 0.614E+00 -.746E+02   0.900E-01 -.666E+00 0.825E+02   -.237E-01 0.478E-01 -.784E+01   0.901E-05 0.230E-05 0.563E-04
   0.157E+02 0.316E+02 -.533E+02   -.179E+02 -.366E+02 0.586E+02   0.225E+01 0.518E+01 -.532E+01   -.196E-04 -.638E-04 -.406E-03
 -----------------------------------------------------------------------------------------------
   -.195E+01 -.113E+02 -.120E+03   0.355E-13 -.597E-12 -.149E-12   0.195E+01 0.113E+02 0.120E+03   -.168E-02 0.422E-02 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84589      0.70612      0.42614         0.004564     -0.001619      0.011197
      2.68515      0.61560      7.41025         0.022206     -0.000035     -0.011541
      2.84017      0.68823     14.24147         0.007233      0.006905     -0.004376
      1.89332      7.54813      6.39015         0.008174     -0.002305     -0.009278
      2.03489      7.57299     13.26933         0.023006     -0.004550     -0.010662
      1.89032      7.55975     20.20717         0.011194     -0.002715      0.012027
      7.57226      2.12656      0.43904        -0.002489      0.005669      0.011873
      7.69911      2.08142      7.41972        -0.007655      0.006984     -0.011841
      7.50948      2.11860     14.26841        -0.027599      0.005102     -0.001495
     -2.65131      6.12903      6.35735        -0.017866      0.000091     -0.004801
     -2.85084      6.22415     13.24464        -0.007378      0.004923     -0.007879
     -2.70908      6.14171     20.19502        -0.006681      0.009136      0.010716
      3.95487      5.47108      0.42146        -0.005174     -0.006848      0.010259
      3.96030      5.42311      7.33247        -0.013545     -0.045883     -0.008151
      3.93802      5.40385     14.23048         0.004008     -0.035270     -0.025385
      0.84396      2.94237      6.42965        -0.002547     -0.016847     -0.001387
      0.78157      2.71801     13.32787        -0.007330     -0.006778      0.010676
      0.83871      2.88997     20.21766        -0.005213      0.000350      0.019475
      1.94600      7.62976      3.89293        -0.011902     -0.005741     -0.001427
      1.90769      7.54640     10.77586         0.053793      0.007547     -0.009670
      1.93037      7.59423     17.70582        -0.006864     -0.000067      0.007853
      2.93156      0.74345      2.92861        -0.004687     -0.000667      0.011679
      2.99622      0.74768      9.89047         0.029049     -0.012939     -0.006601
      2.89453      0.70480     16.74348         0.002335     -0.007820      0.011340
     -2.71744      6.16687      3.85918         0.005331     -0.008205      0.002633
     -2.70753      6.16086     10.75703        -0.030579      0.023172     -0.015975
     -2.73803      6.15121     17.69239         0.001235     -0.002997      0.005536
      7.47126      2.17076      2.93868        -0.001824     -0.006086      0.012705
      7.35841      2.20466      9.88975        -0.023590      0.001445     -0.009992
      7.45929      2.15801     16.76615        -0.003726     -0.003572      0.014087
      0.84057      2.74601      3.92587        -0.004635     -0.001914      0.004962
      0.75710      2.54552     10.87511        -0.018905     -0.129296      0.024595
      0.82167      2.81260     17.71864        -0.000396     -0.001163      0.014739
      3.97135      5.42919      2.92366         0.002521      0.006775      0.011516
      3.96264      5.44959      9.84162         0.007087     -0.015098     -0.003904
      3.95667      5.42438     16.73760         0.001197      0.019145     -0.008065
     -0.82735      4.04017      1.69124        -0.004126     -0.000774      0.006421
     -0.83494      4.04238      8.68320        -0.006243     -0.007161      0.016010
     -0.84875      4.01969     15.50351        -0.033357     -0.016843      0.002094
      5.64489      4.27021      5.10650        -0.016888     -0.008826     -0.003814
      5.65368      4.22517     12.00571         0.007337     -0.005108     -0.000660
      5.62833      4.25348     18.94227        -0.002183      0.003764      0.000498
      1.72427      5.54791      1.68114        -0.000110     -0.003887      0.003637
      1.72287      5.56957      8.59286         0.002515      0.001831      0.008980
      1.71241      5.52604     15.49331         0.028614     -0.020744     -0.010222
      3.07388      2.75383      5.15570         0.004406     -0.013159     -0.002348
      3.04018      2.69955     12.05518        -0.010130     -0.059729      0.013965
      3.07009      2.75706     18.94320        -0.002571     -0.001141      0.005673
     -0.84748      7.01316      1.65919         0.000107      0.000762      0.002438
     -0.85204      7.00326      8.59316         0.032190      0.004276     -0.013735
     -0.87274      6.98170     15.47132         0.003563      0.025365     -0.005506
      5.67512      1.31514      5.17509        -0.001549      0.008017      0.000362
      5.64528      1.25418     12.05886         0.023180     -0.004399      0.005247
      5.64453      1.28963     18.95940         0.000678     -0.001883      0.006112
      5.04129      1.05144      1.61913         0.000554      0.000004      0.005030
      4.98287      1.06094      8.42465         0.019021      0.008801     -0.013036
      5.02181      1.02050     15.44437         0.014817      0.003970      0.010590
     -0.23815      7.28191      5.11012         0.002349     -0.000795      0.009833
     -0.16613      7.19068     12.12443         0.030819     -0.001801     -0.016189
     -0.24410      7.25091     18.92425         0.003147     -0.000068      0.010097
      6.16430      3.85284      1.62291        -0.002950      0.000001      0.006793
      6.16992      3.84286      8.45547        -0.007443      0.007697     -0.007834
      6.14274      3.85194     15.45594        -0.021753      0.011739      0.019050
     -1.34491      4.43273      5.07618        -0.008895     -0.001233      0.013548
     -1.37349      4.52735     12.10326        -0.006181      0.023048     -0.024730
     -1.36487      4.44360     18.92939        -0.004814      0.001879      0.006830
      3.16367      3.42278      1.65562         0.000816     -0.001936      0.009548
      3.11818      3.41906      8.61506        -0.026029     -0.015475      0.025025
      3.14385      3.39488     15.49407         0.002958     -0.020852      0.026484
      1.62956      4.87365      5.05028        -0.004572     -0.012091      0.010954
      1.52991      4.73047     11.98680        -0.008463     -0.062526     -0.052890
      1.62706      4.87855     18.90925         0.001199     -0.003935      0.004236
      0.01437      0.01502      1.90542        -0.000618     -0.000939      0.019026
      4.71023      8.15090      8.96473         0.012953      0.034782     -0.135446
      4.76812      8.27553     15.72104        -0.000222      0.001599      0.021928
      0.01477      0.00139      5.37000        -0.005665     -0.008052      0.023484
      9.55101      0.02054     12.11066         0.058937      0.081029     -0.144172
      0.00644      0.01022     19.16745        -0.000147      0.001093      0.017141
      1.20498      2.08692      1.66953         0.000154     -0.001049      0.002807
      1.11998      2.00047      8.58289         0.000110     -0.018550     -0.014555
      1.19758      2.06225     15.55963         0.000143     -0.009379      0.017369
      3.58308      6.21432      5.09050        -0.005335     -0.006847      0.003001
      3.50105      6.03041     12.05325         0.004523     -0.006890     -0.006963
      3.58417      6.20965     18.95351         0.000159     -0.001340     -0.001427
      7.17293      0.01680      1.65859        -0.000786     -0.001128     -0.000595
      7.11019      0.02053      8.53600        -0.002951     -0.003945     -0.020814
      7.16299      0.00333     15.52538         0.005927     -0.002310      0.005573
      2.39518      0.01870      5.08761        -0.003630     -0.005462      0.004334
      2.64105     -0.01191     12.04016         0.011439      0.006421      0.002732
      2.40002      0.00693     18.95707         0.001655     -0.001985      0.002822
     -3.56973      6.21511      1.64676        -0.000294     -0.000724     -0.000093
     -3.47867      6.19729      8.48958        -0.039977     -0.007457     -0.011426
      5.96313      6.21283     15.50885         0.000163      0.007493     -0.000172
     -1.18379      2.06994      5.10468        -0.003198     -0.004649      0.005358
      8.05119      2.28457     12.06277        -0.062811      0.018911      0.005275
     -1.19155      2.08247     18.96649        -0.000800      0.001937      0.004628
      0.03457      5.50581      6.82484        -0.000762     -0.009905      0.005366
      0.01894      5.47345     13.83218         0.004018     -0.015960     -0.001014
      0.01830      5.52088     20.68688         0.000358     -0.002884      0.002165
      4.74650      2.85540      6.79253        -0.013469      0.005340      0.001109
      4.74218      2.77209     13.78472        -0.005745     -0.003005      0.014109
      4.77408      2.78260     20.66108        -0.000993      0.001370      0.002426
      4.80126      2.75978      3.38169        -0.000047     -0.004958     -0.000175
      4.76452      2.72586     10.25548        -0.007490     -0.008438     -0.000399
      4.78988      2.75183     17.25068         0.002855     -0.006544      0.012024
      0.00154      5.56207      3.36085        -0.003110     -0.000330      0.005898
     -0.00127      5.57980     10.28378        -0.003950      0.009658     -0.005542
     -0.01071      5.52761     17.23457        -0.000476      0.000906     -0.003607
      3.68790      0.27153      1.65761        -0.001472     -0.005078     -0.016519
      3.65198      0.25696      8.56699         0.021382     -0.012006     -0.006144
      3.66802      0.24311     15.48418         0.018757     -0.056557      0.010098
      1.12022      8.05287      5.13823        -0.000210     -0.023994     -0.005501
      1.17009      8.00328     12.05985         0.025678      0.000812      0.023943
      1.10952      8.03109     18.95406        -0.005834     -0.002129     -0.016678
      7.51540      3.06953      1.67299         0.002501      0.001547     -0.013923
      7.51545      3.06668      8.60036        -0.006484      0.008641      0.011856
      7.48600      3.05991     15.50970         0.034519      0.037203      0.010094
     -2.68933      5.22652      5.09323         0.011991      0.015337      0.001112
     -2.75087      5.27452     12.02768        -0.003000      0.000640      0.005792
     -2.71726      5.22645     18.94425        -0.000287     -0.005271     -0.019603
      3.16840      4.98508      1.67182        -0.004978      0.000707     -0.016669
      3.15624      4.98189      8.58552        -0.014151     -0.015434      0.014358
      3.15499      4.95588     15.50145        -0.050873      0.013999      0.008796
      1.62616      3.31258      5.13688        -0.023568     -0.003598     -0.002034
      1.56123      3.16633     12.06231        -0.022983     -0.050566      0.032600
      1.62479      3.31672     18.95261         0.005242      0.007148     -0.013431
     -4.77360      8.24109      6.34805        -0.011890     -0.012543     -0.001435
      0.16783      0.42782     12.98845         0.021627      0.136382      0.000223
      0.00816      0.00774     20.14686        -0.000248     -0.002200     -0.018613
      0.01129      0.00601      2.88411        -0.002478     -0.003069     -0.019787
      0.25560      0.66973     11.39912         0.014387      0.121766      0.017688
      4.77152      8.27035     16.70066        -0.003350     -0.004739      0.014381
      4.42628      7.49470      9.63697         0.072443      0.199576      0.033295
 -----------------------------------------------------------------------------------
    total drift:                               -0.002561     -0.003423     -0.002187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.45164613 eV

  energy  without entropy=     -941.45164613  energy(sigma->0) =     -941.45164613
 
 d Force =-0.3257107E-02[-0.394E-02,-0.258E-02]  d Energy =-0.3254554E-02-0.255E-05
 d Force =-0.5068585E-01[-0.547E-01,-0.467E-01]  d Ewald  =-0.5068269E-01-0.316E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.81271     -4.56502     -0.34327
     -4.56502    -51.66071     -0.73569
     -0.34327     -0.73569    -49.46863
  FORCES: max atom, RMS     0.214912    0.041105
  FORCE total and by dimension    0.474049    0.199576
  Stress total and by dimension   86.842685   51.660713
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3309
 eigenvalue spectrum of G is  0.5561  0.1058


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61467.68 KBytes
  max/ min on nodes  :       5756.69       4785.50

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.56: real time    9.61


----------------------------------------- Iteration   42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7700865E-02  (-0.1918584E+00)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8774206 magnetization 

 Broyden mixing:
  rms(total) = 0.30098E-01    rms(broyden)= 0.29890E-01
  rms(prec ) = 0.30682E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.23789894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80068167
  PAW double counting   =    101756.38062519  -101752.73879857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.06200805
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.45934725 eV

  energy without entropy =     -941.45934725  energy(sigma->0) =     -941.45934725


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4156812E-02  (-0.4776140E-02)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8777810 magnetization 

 Broyden mixing:
  rms(total) = 0.14828E-01    rms(broyden)= 0.14783E-01
  rms(prec ) = 0.15518E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9339
  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.25861764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80159928
  PAW double counting   =    101757.33716463  -101753.69480096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.04690083
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46350406 eV

  energy without entropy =     -941.46350406  energy(sigma->0) =     -941.46350406


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4995
 total energy-change (2. order) : 0.4024194E-03  (-0.1302815E-03)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8776042 magnetization 

 Broyden mixing:
  rms(total) = 0.92833E-02    rms(broyden)= 0.92783E-02
  rms(prec ) = 0.97401E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6178
  1.0176  2.2180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.30647572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80484531
  PAW double counting   =    101757.04418060  -101753.40128021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00242307
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46310164 eV

  energy without entropy =     -941.46310164  energy(sigma->0) =     -941.46310164


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) : 0.7065835E-04  (-0.1254042E-03)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772955 magnetization 

 Broyden mixing:
  rms(total) = 0.32060E-02    rms(broyden)= 0.32018E-02
  rms(prec ) = 0.34082E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3572
  2.1697  0.9509  0.9509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.34938574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80781012
  PAW double counting   =    101756.25584789  -101752.61154429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96381042
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46303098 eV

  energy without entropy =     -941.46303098  energy(sigma->0) =     -941.46303098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5737
 total energy-change (2. order) : 0.3714424E-04  (-0.7144910E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8773020 magnetization 

 Broyden mixing:
  rms(total) = 0.13158E-02    rms(broyden)= 0.13152E-02
  rms(prec ) = 0.13894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3811
  2.2959  1.1407  1.1407  0.9473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.33895630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80707400
  PAW double counting   =    101756.14152419  -101752.49700001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97368716
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46299384 eV

  energy without entropy =     -941.46299384  energy(sigma->0) =     -941.46299384


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5565
 total energy-change (2. order) : 0.1393637E-06  (-0.3408914E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8773583 magnetization 

 Broyden mixing:
  rms(total) = 0.58590E-03    rms(broyden)= 0.58502E-03
  rms(prec ) = 0.62316E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4466
  2.4755  1.0558  1.0558  1.3230  1.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.33325063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80668531
  PAW double counting   =    101755.96019412  -101752.31526815
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97940579
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46299370 eV

  energy without entropy =     -941.46299370  energy(sigma->0) =     -941.46299370


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4806
 total energy-change (2. order) :-0.4778121E-06  (-0.1211207E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772995 magnetization 

 Broyden mixing:
  rms(total) = 0.48370E-03    rms(broyden)= 0.48352E-03
  rms(prec ) = 0.51678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4462
  2.6489  2.0044  0.9886  0.9886  1.0233  1.0233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.33616035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80696358
  PAW double counting   =    101755.92718445  -101752.28204540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97698791
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46299418 eV

  energy without entropy =     -941.46299418  energy(sigma->0) =     -941.46299418


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   42(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3713
 total energy-change (2. order) : 0.3527821E-06  (-0.4560529E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.67034902
  -Hartree energ DENC   =    -17300.33303200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80676560
  PAW double counting   =    101755.89277192  -101752.24738817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98016263
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46299382 eV

  energy without entropy =     -941.46299382  energy(sigma->0) =     -941.46299382


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2408       2 -71.5834       3 -71.5862       4 -71.3427       5 -71.8142
       6 -71.2528       7 -71.2275       8 -71.5635       9 -71.6380      10 -71.3696
      11 -71.7226      12 -71.2543      13 -71.2434      14 -71.5034      15 -71.6243
      16 -71.3153      17 -71.8061      18 -71.2500      19 -71.2987      20 -71.8166
      21 -71.3332      22 -71.2186      23 -71.6288      24 -71.4579      25 -71.3296
      26 -71.7508      27 -71.3261      28 -71.2074      29 -71.6817      30 -71.4749
      31 -71.2887      32 -71.9634      33 -71.3499      34 -71.2171      35 -71.6549
      36 -71.4712      37 -71.4540      38 -71.8147      39 -71.7793      40 -71.5718
      41 -72.0550      42 -71.5206      43 -71.4592      44 -71.7330      45 -71.7966
      46 -71.5747      47 -72.0064      48 -71.5262      49 -71.4646      50 -71.8179
      51 -71.7568      52 -71.5404      53 -72.1202      54 -71.5197      55 -71.4354
      56 -71.8051      57 -71.7185      58 -71.5228      59 -72.1685      60 -71.5026
      61 -71.4237      62 -71.7961      63 -71.7318      64 -71.5373      65 -72.0801
      66 -71.5013      67 -71.4340      68 -71.7201      69 -71.7460      70 -71.5330
      71 -72.1233      72 -71.5057      73 -70.9069      74 -71.1785      75 -71.1763
      76 -71.0231      77 -74.4916      78 -70.9675      79 -44.3215      80 -44.8901
      81 -44.5057      82 -44.4272      83 -45.1948      84 -44.3902      85 -44.3166
      86 -44.6072      87 -44.5667      88 -44.4372      89 -45.0188      90 -44.3777
      91 -44.3097      92 -44.6885      93 -44.5801      94 -44.4326      95 -45.1068
      96 -44.3715      97 -44.8799      98 -45.0186      99 -44.6542     100 -44.6897
     101 -45.0202     102 -44.5689     103 -44.6960     104 -45.1234     105 -44.7996
     106 -44.5863     107 -45.0082     108 -44.7305     109 -86.2741     110 -86.6400
     111 -86.5643     112 -86.3626     113 -86.8982     114 -86.3374     115 -86.2664
     116 -86.6447     117 -86.5853     118 -86.3821     119 -86.8281     120 -86.3360
     121 -86.2741     122 -86.5951     123 -86.5897     124 -86.3677     125 -86.9178
     126 -86.3419     127 -35.7405     128 -38.1260     129 -35.6782     130 -35.6348
     131 -37.8101     132 -35.8693     133 -35.9719
 
 
 
 E-fermi :   2.2825     XC(G=0): -10.0046     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3159      2.00000
      2     -36.2543      2.00000
      3     -36.2307      2.00000
      4     -36.1650      2.00000
      5     -36.1443      2.00000
      6     -36.1377      2.00000
      7     -36.1286      2.00000
      8     -35.9968      2.00000
      9     -35.9852      2.00000
     10     -35.9117      2.00000
     11     -35.8494      2.00000
     12     -35.8221      2.00000
     13     -35.8141      2.00000
     14     -35.8012      2.00000
     15     -35.7658      2.00000
     16     -35.7372      2.00000
     17     -35.7055      2.00000
     18     -35.7051      2.00000
     19     -35.6938      2.00000
     20     -35.6876      2.00000
     21     -35.6394      2.00000
     22     -35.5602      2.00000
     23     -35.5549      2.00000
     24     -35.5509      2.00000
     25     -35.5145      2.00000
     26     -35.5026      2.00000
     27     -35.4966      2.00000
     28     -35.4449      2.00000
     29     -35.4405      2.00000
     30     -35.4345      2.00000
     31     -19.2122      2.00000
     32     -18.6423      2.00000
     33     -18.5603      2.00000
     34     -18.4970      2.00000
     35     -18.3600      2.00000
     36     -18.3388      2.00000
     37     -18.3133      2.00000
     38     -18.2726      2.00000
     39     -18.2316      2.00000
     40     -18.2141      2.00000
     41     -18.1050      2.00000
     42     -18.0741      2.00000
     43     -18.0490      2.00000
     44     -18.0363      2.00000
     45     -18.0138      2.00000
     46     -18.0117      2.00000
     47     -17.9668      2.00000
     48     -17.8884      2.00000
     49     -17.8829      2.00000
     50     -17.6773      2.00000
     51     -17.5912      2.00000
     52     -17.5282      2.00000
     53     -17.5043      2.00000
     54     -17.4886      2.00000
     55     -17.4397      2.00000
     56     -17.4173      2.00000
     57     -17.3827      2.00000
     58     -17.3685      2.00000
     59     -17.3593      2.00000
     60     -17.3422      2.00000
     61     -17.3009      2.00000
     62     -17.2958      2.00000
     63     -17.2883      2.00000
     64     -17.2733      2.00000
     65     -17.2543      2.00000
     66     -17.2269      2.00000
     67     -17.2013      2.00000
     68     -17.1944      2.00000
     69     -17.1870      2.00000
     70     -17.1602      2.00000
     71     -17.1520      2.00000
     72     -17.1367      2.00000
     73     -17.1236      2.00000
     74     -17.1176      2.00000
     75     -17.0842      2.00000
     76     -17.0736      2.00000
     77     -17.0670      2.00000
     78     -17.0637      2.00000
     79     -17.0520      2.00000
     80     -17.0458      2.00000
     81     -17.0328      2.00000
     82     -17.0319      2.00000
     83     -17.0215      2.00000
     84     -17.0007      2.00000
     85     -16.9848      2.00000
     86     -16.9713      2.00000
     87     -16.9696      2.00000
     88     -16.9489      2.00000
     89     -16.9469      2.00000
     90     -16.9439      2.00000
     91     -16.9374      2.00000
     92     -16.9193      2.00000
     93     -16.9081      2.00000
     94     -16.8992      2.00000
     95     -16.8776      2.00000
     96     -16.8703      2.00000
     97     -16.8656      2.00000
     98     -16.8556      2.00000
     99     -16.8519      2.00000
    100     -16.8452      2.00000
    101     -16.8291      2.00000
    102     -16.8227      2.00000
    103     -16.8156      2.00000
    104     -16.8040      2.00000
    105     -16.7935      2.00000
    106     -16.7813      2.00000
    107     -16.7675      2.00000
    108     -16.7656      2.00000
    109     -16.7595      2.00000
    110     -16.7520      2.00000
    111     -16.7331      2.00000
    112     -16.7239      2.00000
    113     -16.7029      2.00000
    114     -16.6963      2.00000
    115     -16.6939      2.00000
    116     -16.6847      2.00000
    117     -16.6799      2.00000
    118     -16.6758      2.00000
    119     -16.6618      2.00000
    120     -16.6606      2.00000
    121     -16.6397      2.00000
    122     -16.6292      2.00000
    123     -16.6017      2.00000
    124     -16.5990      2.00000
    125     -16.5861      2.00000
    126     -16.5776      2.00000
    127     -16.5660      2.00000
    128     -16.5633      2.00000
    129     -16.5497      2.00000
    130     -16.5456      2.00000
    131     -16.5400      2.00000
    132     -16.4805      2.00000
    133     -16.4734      2.00000
    134     -16.4522      2.00000
    135     -16.4310      2.00000
    136     -16.4282      2.00000
    137     -16.4059      2.00000
    138     -16.3535      2.00000
    139     -16.3477      2.00000
    140     -15.7493      2.00000
    141     -15.6831      2.00000
    142     -15.6710      2.00000
    143     -15.6493      2.00000
    144     -15.5616      2.00000
    145     -15.5057      2.00000
    146     -15.4713      2.00000
    147     -15.4458      2.00000
    148     -15.4224      2.00000
    149     -15.3979      2.00000
    150     -15.3867      2.00000
    151     -15.3686      2.00000
    152     -15.3642      2.00000
    153     -15.3585      2.00000
    154     -15.3439      2.00000
    155     -15.3108      2.00000
    156     -15.2931      2.00000
    157     -15.2789      2.00000
    158     -15.2458      2.00000
    159     -15.2351      2.00000
    160     -15.2025      2.00000
    161     -15.1937      2.00000
    162     -15.1876      2.00000
    163     -15.1793      2.00000
    164     -15.1738      2.00000
    165     -15.1674      2.00000
    166     -15.1564      2.00000
    167     -15.1435      2.00000
    168     -15.1308      2.00000
    169     -15.1235      2.00000
    170     -15.0953      2.00000
    171     -15.0909      2.00000
    172     -15.0686      2.00000
    173     -15.0615      2.00000
    174     -15.0597      2.00000
    175     -15.0208      2.00000
    176     -14.9900      2.00000
    177     -14.9734      2.00000
    178     -14.9715      2.00000
    179     -14.9575      2.00000
    180     -14.9530      2.00000
    181     -14.9396      2.00000
    182     -14.9346      2.00000
    183     -14.9340      2.00000
    184     -14.9322      2.00000
    185     -14.8957      2.00000
    186     -14.8585      2.00000
    187     -14.8548      2.00000
    188     -14.8397      2.00000
    189     -14.8350      2.00000
    190     -14.8281      2.00000
    191     -14.7642      2.00000
    192     -14.7615      2.00000
    193     -14.7534      2.00000
    194     -14.7450      2.00000
    195     -14.7252      2.00000
    196     -14.5842      2.00000
    197     -14.5368      2.00000
    198     -14.4560      2.00000
    199      -6.9891      2.00000
    200      -5.5094      2.00000
    201      -5.2620      2.00000
    202      -5.2015      2.00000
    203      -5.1662      2.00000
    204      -5.1120      2.00000
    205      -4.9925      2.00000
    206      -4.9607      2.00000
    207      -4.9425      2.00000
    208      -4.9246      2.00000
    209      -4.9130      2.00000
    210      -4.8161      2.00000
    211      -4.7397      2.00000
    212      -4.7326      2.00000
    213      -4.6790      2.00000
    214      -4.6694      2.00000
    215      -4.6468      2.00000
    216      -4.5934      2.00000
    217      -4.5893      2.00000
    218      -3.6434      2.00000
    219      -3.3422      2.00000
    220      -3.3161      2.00000
    221      -3.2356      2.00000
    222      -3.1573      2.00000
    223      -3.0914      2.00000
    224      -3.0841      2.00000
    225      -3.0675      2.00000
    226      -3.0598      2.00000
    227      -3.0347      2.00000
    228      -2.9977      2.00000
    229      -2.9486      2.00000
    230      -2.9342      2.00000
    231      -2.9101      2.00000
    232      -2.8854      2.00000
    233      -2.8520      2.00000
    234      -2.8482      2.00000
    235      -2.8364      2.00000
    236      -2.8306      2.00000
    237      -2.8187      2.00000
    238      -2.8057      2.00000
    239      -2.7897      2.00000
    240      -2.7813      2.00000
    241      -2.7599      2.00000
    242      -2.7511      2.00000
    243      -2.7291      2.00000
    244      -2.7187      2.00000
    245      -2.6753      2.00000
    246      -2.6627      2.00000
    247      -2.6567      2.00000
    248      -2.6327      2.00000
    249      -2.6281      2.00000
    250      -2.6116      2.00000
    251      -2.6038      2.00000
    252      -2.5743      2.00000
    253      -2.5629      2.00000
    254      -2.5325      2.00000
    255      -2.5301      2.00000
    256      -2.5209      2.00000
    257      -2.4745      2.00000
    258      -2.4631      2.00000
    259      -2.4502      2.00000
    260      -2.4427      2.00000
    261      -2.3703      2.00000
    262      -2.3573      2.00000
    263      -2.3521      2.00000
    264      -2.3486      2.00000
    265      -2.3346      2.00000
    266      -2.3073      2.00000
    267      -2.2945      2.00000
    268      -2.2846      2.00000
    269      -2.2693      2.00000
    270      -2.2038      2.00000
    271      -2.1984      2.00000
    272      -2.1923      2.00000
    273      -2.1687      2.00000
    274      -2.1664      2.00000
    275      -2.1247      2.00000
    276      -1.9734      2.00000
    277      -1.7357      2.00000
    278      -1.6570      2.00000
    279      -1.3415      2.00000
    280      -1.2634      2.00000
    281      -1.0997      2.00000
    282      -1.0787      2.00000
    283      -1.0358      2.00000
    284      -1.0080      2.00000
    285      -0.9244      2.00000
    286      -0.9003      2.00000
    287      -0.8788      2.00000
    288      -0.8537      2.00000
    289      -0.8406      2.00000
    290      -0.8167      2.00000
    291      -0.7583      2.00000
    292      -0.7508      2.00000
    293      -0.7299      2.00000
    294      -0.7031      2.00000
    295      -0.6800      2.00000
    296      -0.6641      2.00000
    297      -0.6398      2.00000
    298      -0.6230      2.00000
    299      -0.6027      2.00000
    300      -0.5888      2.00000
    301      -0.5866      2.00000
    302      -0.5715      2.00000
    303      -0.5356      2.00000
    304      -0.5256      2.00000
    305      -0.5181      2.00000
    306      -0.5068      2.00000
    307      -0.4485      2.00000
    308      -0.4368      2.00000
    309      -0.4171      2.00000
    310      -0.4109      2.00000
    311      -0.4053      2.00000
    312      -0.3992      2.00000
    313      -0.3962      2.00000
    314      -0.3778      2.00000
    315      -0.3629      2.00000
    316      -0.3483      2.00000
    317      -0.3076      2.00000
    318      -0.2935      2.00000
    319      -0.2825      2.00000
    320      -0.2751      2.00000
    321      -0.2502      2.00000
    322      -0.2395      2.00000
    323      -0.2364      2.00000
    324      -0.2315      2.00000
    325      -0.1797      2.00000
    326      -0.1764      2.00000
    327      -0.1462      2.00000
    328      -0.1251      2.00000
    329      -0.1099      2.00000
    330      -0.0986      2.00000
    331      -0.0947      2.00000
    332      -0.0842      2.00000
    333      -0.0679      2.00000
    334      -0.0629      2.00000
    335      -0.0372      2.00000
    336       0.0028      2.00000
    337       0.0067      2.00000
    338       0.0250      2.00000
    339       0.0836      2.00000
    340       0.1051      2.00000
    341       0.1223      2.00000
    342       0.1257      2.00000
    343       0.1422      2.00000
    344       0.1586      2.00000
    345       0.1890      2.00000
    346       0.2100      2.00000
    347       0.2222      2.00000
    348       0.2370      2.00000
    349       0.2596      2.00000
    350       0.2648      2.00000
    351       0.2823      2.00000
    352       0.2878      2.00000
    353       0.3013      2.00000
    354       0.3164      2.00000
    355       0.3692      2.00000
    356       0.3705      2.00000
    357       0.3996      2.00000
    358       0.4069      2.00000
    359       0.4235      2.00000
    360       0.4313      2.00000
    361       0.4447      2.00000
    362       0.4501      2.00000
    363       0.5210      2.00000
    364       0.5232      2.00000
    365       0.5671      2.00000
    366       0.6461      2.00000
    367       0.6493      2.00000
    368       0.7712      2.00000
    369       0.7819      2.00000
    370       0.8570      2.00000
    371       0.8955      2.00000
    372       0.9011      2.00000
    373       0.9440      2.00000
    374       0.9786      2.00000
    375       0.9993      2.00000
    376       1.0165      2.00000
    377       1.0417      2.00000
    378       1.0476      2.00000
    379       1.0705      2.00000
    380       1.0902      2.00000
    381       1.1078      2.00000
    382       1.1210      2.00000
    383       1.1321      2.00000
    384       1.1555      2.00000
    385       1.1674      2.00000
    386       1.1698      2.00000
    387       1.2025      2.00000
    388       1.2199      2.00000
    389       1.2402      2.00000
    390       1.2459      2.00000
    391       1.2546      2.00000
    392       1.2717      2.00000
    393       1.2865      2.00000
    394       1.2930      2.00000
    395       1.3285      2.00000
    396       1.3475      2.00000
    397       1.3649      2.00000
    398       1.3975      2.00000
    399       1.4278      2.00000
    400       1.4384      2.00000
    401       1.4439      2.00000
    402       1.4591      2.00000
    403       1.4671      2.00000
    404       1.4736      2.00000
    405       1.4788      2.00000
    406       1.4969      2.00000
    407       1.5063      2.00000
    408       1.5427      2.00000
    409       1.5588      2.00000
    410       1.5698      2.00000
    411       1.5738      2.00000
    412       1.5875      2.00000
    413       1.5993      2.00000
    414       1.6026      2.00000
    415       1.6488      2.00000
    416       1.6538      2.00000
    417       1.6618      2.00000
    418       1.6919      2.00000
    419       1.7107      2.00000
    420       1.7387      2.00000
    421       1.7511      2.00000
    422       1.7762      2.00000
    423       1.7944      2.00000
    424       1.8195      2.00000
    425       1.8264      2.00000
    426       1.8768      2.00000
    427       1.9094      2.00000
    428       1.9121      2.00000
    429       1.9206      2.00000
    430       1.9880      2.00000
    431       1.9906      2.00000
    432       2.0064      2.00000
    433       6.7951      0.00000
    434       7.5745      0.00000
    435       7.7253      0.00000
    436       8.0823      0.00000
    437       8.1425      0.00000
    438       8.1670      0.00000
    439       8.2112      0.00000
    440       8.4282      0.00000
    441       8.4403      0.00000
    442       8.4747      0.00000
    443       8.5364      0.00000
    444       8.5479      0.00000
    445       8.5528      0.00000
    446       8.5762      0.00000
    447       8.5834      0.00000
    448       8.6098      0.00000
    449       8.6419      0.00000
    450       8.6768      0.00000
    451       8.7078      0.00000
    452       8.7353      0.00000
    453       8.7561      0.00000
    454       8.7659      0.00000
    455       8.8376      0.00000
    456       8.8495      0.00000
    457       8.8688      0.00000
    458       8.9015      0.00000
    459       8.9156      0.00000
    460       8.9335      0.00000
    461       8.9381      0.00000
    462       8.9495      0.00000
    463       8.9576      0.00000
    464       8.9730      0.00000
    465       8.9933      0.00000
    466       9.0082      0.00000
    467       9.0263      0.00000
    468       9.0564      0.00000
    469       9.0874      0.00000
    470       9.1333      0.00000
    471       9.1510      0.00000
    472       9.1603      0.00000
    473       9.1776      0.00000
    474       9.2007      0.00000
    475       9.2147      0.00000
    476       9.2323      0.00000
    477       9.2555      0.00000
    478       9.2707      0.00000
    479       9.2798      0.00000
    480       9.2917      0.00000
    481       9.2998      0.00000
    482       9.3110      0.00000
    483       9.3209      0.00000
    484       9.3346      0.00000
    485       9.3616      0.00000
    486       9.3748      0.00000
    487       9.4025      0.00000
    488       9.4399      0.00000
    489       9.4424      0.00000
    490       9.4533      0.00000
    491       9.4596      0.00000
    492       9.4779      0.00000
    493       9.4882      0.00000
    494       9.4975      0.00000
    495       9.5097      0.00000
    496       9.5216      0.00000
    497       9.5274      0.00000
    498       9.5454      0.00000
    499       9.5829      0.00000
    500       9.5941      0.00000
    501       9.5986      0.00000
    502       9.6262      0.00000
    503       9.6332      0.00000
    504       9.6452      0.00000
    505       9.6576      0.00000
    506       9.6740      0.00000
    507       9.6781      0.00000
    508       9.7007      0.00000
    509       9.7050      0.00000
    510       9.7326      0.00000
    511       9.7447      0.00000
    512       9.7543      0.00000
    513       9.7657      0.00000
    514       9.7684      0.00000
    515       9.7945      0.00000
    516       9.8051      0.00000
    517       9.8154      0.00000
    518       9.8344      0.00000
    519       9.8463      0.00000
    520       9.8559      0.00000
    521       9.8810      0.00000
    522       9.8901      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3159      2.00000
      2     -36.2543      2.00000
      3     -36.2307      2.00000
      4     -36.1650      2.00000
      5     -36.1443      2.00000
      6     -36.1377      2.00000
      7     -36.1286      2.00000
      8     -35.9968      2.00000
      9     -35.9852      2.00000
     10     -35.9116      2.00000
     11     -35.8494      2.00000
     12     -35.8221      2.00000
     13     -35.8141      2.00000
     14     -35.8012      2.00000
     15     -35.7658      2.00000
     16     -35.7372      2.00000
     17     -35.7055      2.00000
     18     -35.7051      2.00000
     19     -35.6938      2.00000
     20     -35.6876      2.00000
     21     -35.6394      2.00000
     22     -35.5602      2.00000
     23     -35.5549      2.00000
     24     -35.5509      2.00000
     25     -35.5145      2.00000
     26     -35.5026      2.00000
     27     -35.4966      2.00000
     28     -35.4449      2.00000
     29     -35.4405      2.00000
     30     -35.4344      2.00000
     31     -19.2220      2.00000
     32     -18.6687      2.00000
     33     -18.5233      2.00000
     34     -18.4641      2.00000
     35     -18.3885      2.00000
     36     -18.3333      2.00000
     37     -18.3189      2.00000
     38     -18.2688      2.00000
     39     -18.2285      2.00000
     40     -18.1905      2.00000
     41     -18.1207      2.00000
     42     -18.0956      2.00000
     43     -18.0591      2.00000
     44     -18.0362      2.00000
     45     -18.0088      2.00000
     46     -17.9985      2.00000
     47     -17.9747      2.00000
     48     -17.9081      2.00000
     49     -17.8561      2.00000
     50     -17.6355      2.00000
     51     -17.6190      2.00000
     52     -17.5368      2.00000
     53     -17.4834      2.00000
     54     -17.4704      2.00000
     55     -17.4566      2.00000
     56     -17.4350      2.00000
     57     -17.3893      2.00000
     58     -17.3674      2.00000
     59     -17.3336      2.00000
     60     -17.3255      2.00000
     61     -17.3178      2.00000
     62     -17.3009      2.00000
     63     -17.2857      2.00000
     64     -17.2564      2.00000
     65     -17.2395      2.00000
     66     -17.2188      2.00000
     67     -17.2052      2.00000
     68     -17.1897      2.00000
     69     -17.1881      2.00000
     70     -17.1727      2.00000
     71     -17.1643      2.00000
     72     -17.1513      2.00000
     73     -17.1236      2.00000
     74     -17.1057      2.00000
     75     -17.0960      2.00000
     76     -17.0901      2.00000
     77     -17.0775      2.00000
     78     -17.0634      2.00000
     79     -17.0593      2.00000
     80     -17.0437      2.00000
     81     -17.0352      2.00000
     82     -17.0199      2.00000
     83     -17.0188      2.00000
     84     -17.0107      2.00000
     85     -16.9862      2.00000
     86     -16.9779      2.00000
     87     -16.9756      2.00000
     88     -16.9580      2.00000
     89     -16.9523      2.00000
     90     -16.9382      2.00000
     91     -16.9334      2.00000
     92     -16.9232      2.00000
     93     -16.9121      2.00000
     94     -16.8905      2.00000
     95     -16.8874      2.00000
     96     -16.8796      2.00000
     97     -16.8691      2.00000
     98     -16.8553      2.00000
     99     -16.8529      2.00000
    100     -16.8403      2.00000
    101     -16.8236      2.00000
    102     -16.8165      2.00000
    103     -16.8100      2.00000
    104     -16.7993      2.00000
    105     -16.7892      2.00000
    106     -16.7793      2.00000
    107     -16.7674      2.00000
    108     -16.7654      2.00000
    109     -16.7505      2.00000
    110     -16.7416      2.00000
    111     -16.7394      2.00000
    112     -16.7254      2.00000
    113     -16.7161      2.00000
    114     -16.7069      2.00000
    115     -16.7011      2.00000
    116     -16.6981      2.00000
    117     -16.6878      2.00000
    118     -16.6767      2.00000
    119     -16.6622      2.00000
    120     -16.6383      2.00000
    121     -16.6291      2.00000
    122     -16.6209      2.00000
    123     -16.6040      2.00000
    124     -16.5887      2.00000
    125     -16.5879      2.00000
    126     -16.5816      2.00000
    127     -16.5756      2.00000
    128     -16.5603      2.00000
    129     -16.5494      2.00000
    130     -16.5464      2.00000
    131     -16.5347      2.00000
    132     -16.4973      2.00000
    133     -16.4737      2.00000
    134     -16.4480      2.00000
    135     -16.4362      2.00000
    136     -16.4106      2.00000
    137     -16.3969      2.00000
    138     -16.3694      2.00000
    139     -16.3461      2.00000
    140     -15.7558      2.00000
    141     -15.6924      2.00000
    142     -15.6612      2.00000
    143     -15.6208      2.00000
    144     -15.5474      2.00000
    145     -15.5022      2.00000
    146     -15.4813      2.00000
    147     -15.4617      2.00000
    148     -15.4378      2.00000
    149     -15.4077      2.00000
    150     -15.3788      2.00000
    151     -15.3719      2.00000
    152     -15.3632      2.00000
    153     -15.3494      2.00000
    154     -15.3335      2.00000
    155     -15.3076      2.00000
    156     -15.2967      2.00000
    157     -15.2860      2.00000
    158     -15.2462      2.00000
    159     -15.2302      2.00000
    160     -15.2179      2.00000
    161     -15.2092      2.00000
    162     -15.1942      2.00000
    163     -15.1864      2.00000
    164     -15.1781      2.00000
    165     -15.1753      2.00000
    166     -15.1632      2.00000
    167     -15.1456      2.00000
    168     -15.1364      2.00000
    169     -15.1169      2.00000
    170     -15.0939      2.00000
    171     -15.0755      2.00000
    172     -15.0744      2.00000
    173     -15.0522      2.00000
    174     -15.0443      2.00000
    175     -15.0357      2.00000
    176     -15.0163      2.00000
    177     -15.0067      2.00000
    178     -14.9859      2.00000
    179     -14.9773      2.00000
    180     -14.9590      2.00000
    181     -14.9331      2.00000
    182     -14.9211      2.00000
    183     -14.9163      2.00000
    184     -14.8969      2.00000
    185     -14.8864      2.00000
    186     -14.8687      2.00000
    187     -14.8561      2.00000
    188     -14.8453      2.00000
    189     -14.8263      2.00000
    190     -14.7965      2.00000
    191     -14.7732      2.00000
    192     -14.7612      2.00000
    193     -14.7479      2.00000
    194     -14.7263      2.00000
    195     -14.7131      2.00000
    196     -14.5734      2.00000
    197     -14.5254      2.00000
    198     -14.4595      2.00000
    199      -6.9896      2.00000
    200      -5.4282      2.00000
    201      -5.3098      2.00000
    202      -5.2212      2.00000
    203      -5.0992      2.00000
    204      -5.0697      2.00000
    205      -5.0051      2.00000
    206      -4.9771      2.00000
    207      -4.9623      2.00000
    208      -4.9294      2.00000
    209      -4.8829      2.00000
    210      -4.8027      2.00000
    211      -4.7934      2.00000
    212      -4.7507      2.00000
    213      -4.7022      2.00000
    214      -4.6784      2.00000
    215      -4.6617      2.00000
    216      -4.6048      2.00000
    217      -4.5377      2.00000
    218      -3.7731      2.00000
    219      -3.4276      2.00000
    220      -3.3960      2.00000
    221      -3.2741      2.00000
    222      -3.1965      2.00000
    223      -3.1387      2.00000
    224      -3.1124      2.00000
    225      -3.0967      2.00000
    226      -3.0763      2.00000
    227      -3.0544      2.00000
    228      -3.0134      2.00000
    229      -2.9846      2.00000
    230      -2.9637      2.00000
    231      -2.9581      2.00000
    232      -2.9301      2.00000
    233      -2.9289      2.00000
    234      -2.9026      2.00000
    235      -2.8607      2.00000
    236      -2.8103      2.00000
    237      -2.7899      2.00000
    238      -2.7782      2.00000
    239      -2.7741      2.00000
    240      -2.7575      2.00000
    241      -2.7364      2.00000
    242      -2.7299      2.00000
    243      -2.7203      2.00000
    244      -2.7014      2.00000
    245      -2.6849      2.00000
    246      -2.6697      2.00000
    247      -2.6543      2.00000
    248      -2.6350      2.00000
    249      -2.6285      2.00000
    250      -2.5906      2.00000
    251      -2.5896      2.00000
    252      -2.5754      2.00000
    253      -2.5627      2.00000
    254      -2.5380      2.00000
    255      -2.5151      2.00000
    256      -2.4937      2.00000
    257      -2.4829      2.00000
    258      -2.4551      2.00000
    259      -2.4450      2.00000
    260      -2.4010      2.00000
    261      -2.3826      2.00000
    262      -2.3714      2.00000
    263      -2.3444      2.00000
    264      -2.3343      2.00000
    265      -2.2829      2.00000
    266      -2.2686      2.00000
    267      -2.2409      2.00000
    268      -2.2205      2.00000
    269      -2.2001      2.00000
    270      -2.1822      2.00000
    271      -2.1740      2.00000
    272      -2.1441      2.00000
    273      -2.1188      2.00000
    274      -2.0891      2.00000
    275      -2.0489      2.00000
    276      -1.9690      2.00000
    277      -1.7461      2.00000
    278      -1.6515      2.00000
    279      -1.2022      2.00000
    280      -1.1380      2.00000
    281      -1.0798      2.00000
    282      -1.0632      2.00000
    283      -0.9822      2.00000
    284      -0.9773      2.00000
    285      -0.9505      2.00000
    286      -0.8616      2.00000
    287      -0.8419      2.00000
    288      -0.8266      2.00000
    289      -0.7953      2.00000
    290      -0.7784      2.00000
    291      -0.7517      2.00000
    292      -0.7367      2.00000
    293      -0.7237      2.00000
    294      -0.7059      2.00000
    295      -0.6926      2.00000
    296      -0.6735      2.00000
    297      -0.6556      2.00000
    298      -0.6416      2.00000
    299      -0.6130      2.00000
    300      -0.6069      2.00000
    301      -0.5969      2.00000
    302      -0.5634      2.00000
    303      -0.5500      2.00000
    304      -0.5402      2.00000
    305      -0.5053      2.00000
    306      -0.4908      2.00000
    307      -0.4681      2.00000
    308      -0.4584      2.00000
    309      -0.4391      2.00000
    310      -0.4243      2.00000
    311      -0.3946      2.00000
    312      -0.3708      2.00000
    313      -0.3637      2.00000
    314      -0.3578      2.00000
    315      -0.3450      2.00000
    316      -0.3330      2.00000
    317      -0.3048      2.00000
    318      -0.2998      2.00000
    319      -0.2908      2.00000
    320      -0.2839      2.00000
    321      -0.2598      2.00000
    322      -0.2359      2.00000
    323      -0.2263      2.00000
    324      -0.2240      2.00000
    325      -0.2129      2.00000
    326      -0.1965      2.00000
    327      -0.1758      2.00000
    328      -0.1526      2.00000
    329      -0.1484      2.00000
    330      -0.1286      2.00000
    331      -0.1186      2.00000
    332      -0.1101      2.00000
    333      -0.0728      2.00000
    334      -0.0622      2.00000
    335      -0.0462      2.00000
    336      -0.0064      2.00000
    337       0.0117      2.00000
    338       0.0151      2.00000
    339       0.0413      2.00000
    340       0.0466      2.00000
    341       0.0644      2.00000
    342       0.0872      2.00000
    343       0.0971      2.00000
    344       0.1203      2.00000
    345       0.1573      2.00000
    346       0.1733      2.00000
    347       0.2004      2.00000
    348       0.2206      2.00000
    349       0.2325      2.00000
    350       0.2425      2.00000
    351       0.2565      2.00000
    352       0.2815      2.00000
    353       0.3045      2.00000
    354       0.3337      2.00000
    355       0.3456      2.00000
    356       0.3757      2.00000
    357       0.4136      2.00000
    358       0.4246      2.00000
    359       0.4592      2.00000
    360       0.4733      2.00000
    361       0.4892      2.00000
    362       0.5296      2.00000
    363       0.5499      2.00000
    364       0.5648      2.00000
    365       0.6464      2.00000
    366       0.6794      2.00000
    367       0.6978      2.00000
    368       0.7182      2.00000
    369       0.7274      2.00000
    370       0.7927      2.00000
    371       0.8585      2.00000
    372       0.8899      2.00000
    373       0.9394      2.00000
    374       0.9674      2.00000
    375       0.9916      2.00000
    376       1.0284      2.00000
    377       1.0652      2.00000
    378       1.0856      2.00000
    379       1.1014      2.00000
    380       1.1109      2.00000
    381       1.1272      2.00000
    382       1.1517      2.00000
    383       1.1577      2.00000
    384       1.1633      2.00000
    385       1.2106      2.00000
    386       1.2227      2.00000
    387       1.2341      2.00000
    388       1.2508      2.00000
    389       1.2518      2.00000
    390       1.2619      2.00000
    391       1.2870      2.00000
    392       1.2903      2.00000
    393       1.3048      2.00000
    394       1.3155      2.00000
    395       1.3354      2.00000
    396       1.3531      2.00000
    397       1.3659      2.00000
    398       1.3922      2.00000
    399       1.3986      2.00000
    400       1.4169      2.00000
    401       1.4293      2.00000
    402       1.4410      2.00000
    403       1.4571      2.00000
    404       1.4712      2.00000
    405       1.4749      2.00000
    406       1.4890      2.00000
    407       1.4948      2.00000
    408       1.5100      2.00000
    409       1.5146      2.00000
    410       1.5394      2.00000
    411       1.5550      2.00000
    412       1.5694      2.00000
    413       1.5932      2.00000
    414       1.6019      2.00000
    415       1.6174      2.00000
    416       1.6243      2.00000
    417       1.6423      2.00000
    418       1.6533      2.00000
    419       1.6908      2.00000
    420       1.7066      2.00000
    421       1.7180      2.00000
    422       1.7385      2.00000
    423       1.7648      2.00000
    424       1.7787      2.00000
    425       1.7914      2.00000
    426       1.8107      2.00000
    427       1.8349      2.00000
    428       1.8802      2.00000
    429       1.9314      2.00000
    430       1.9604      2.00000
    431       1.9934      2.00000
    432       2.0424      2.00000
    433       7.2064      0.00000
    434       7.9281      0.00000
    435       7.9817      0.00000
    436       8.0763      0.00000
    437       8.1039      0.00000
    438       8.1775      0.00000
    439       8.2456      0.00000
    440       8.2986      0.00000
    441       8.3768      0.00000
    442       8.4563      0.00000
    443       8.4739      0.00000
    444       8.5048      0.00000
    445       8.5444      0.00000
    446       8.5662      0.00000
    447       8.5929      0.00000
    448       8.6021      0.00000
    449       8.6474      0.00000
    450       8.6879      0.00000
    451       8.7050      0.00000
    452       8.7298      0.00000
    453       8.7582      0.00000
    454       8.7982      0.00000
    455       8.8177      0.00000
    456       8.8307      0.00000
    457       8.8607      0.00000
    458       8.8786      0.00000
    459       8.9029      0.00000
    460       8.9087      0.00000
    461       8.9384      0.00000
    462       8.9756      0.00000
    463       8.9977      0.00000
    464       9.0120      0.00000
    465       9.0233      0.00000
    466       9.0321      0.00000
    467       9.0824      0.00000
    468       9.0917      0.00000
    469       9.1124      0.00000
    470       9.1283      0.00000
    471       9.1487      0.00000
    472       9.1669      0.00000
    473       9.1823      0.00000
    474       9.1934      0.00000
    475       9.2013      0.00000
    476       9.2167      0.00000
    477       9.2254      0.00000
    478       9.2580      0.00000
    479       9.2629      0.00000
    480       9.2709      0.00000
    481       9.2913      0.00000
    482       9.3126      0.00000
    483       9.3184      0.00000
    484       9.3356      0.00000
    485       9.3621      0.00000
    486       9.3692      0.00000
    487       9.3852      0.00000
    488       9.3992      0.00000
    489       9.4033      0.00000
    490       9.4105      0.00000
    491       9.4176      0.00000
    492       9.4417      0.00000
    493       9.4595      0.00000
    494       9.4686      0.00000
    495       9.4872      0.00000
    496       9.5170      0.00000
    497       9.5238      0.00000
    498       9.5410      0.00000
    499       9.5457      0.00000
    500       9.5631      0.00000
    501       9.5738      0.00000
    502       9.5936      0.00000
    503       9.6039      0.00000
    504       9.6101      0.00000
    505       9.6151      0.00000
    506       9.6457      0.00000
    507       9.6496      0.00000
    508       9.6714      0.00000
    509       9.6801      0.00000
    510       9.6893      0.00000
    511       9.6959      0.00000
    512       9.7108      0.00000
    513       9.7251      0.00000
    514       9.7279      0.00000
    515       9.7664      0.00000
    516       9.7762      0.00000
    517       9.8006      0.00000
    518       9.8174      0.00000
    519       9.8258      0.00000
    520       9.8333      0.00000
    521       9.8477      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3159      2.00000
      2     -36.2543      2.00000
      3     -36.2307      2.00000
      4     -36.1650      2.00000
      5     -36.1443      2.00000
      6     -36.1377      2.00000
      7     -36.1286      2.00000
      8     -35.9968      2.00000
      9     -35.9852      2.00000
     10     -35.9116      2.00000
     11     -35.8494      2.00000
     12     -35.8221      2.00000
     13     -35.8141      2.00000
     14     -35.8012      2.00000
     15     -35.7658      2.00000
     16     -35.7372      2.00000
     17     -35.7055      2.00000
     18     -35.7051      2.00000
     19     -35.6938      2.00000
     20     -35.6876      2.00000
     21     -35.6394      2.00000
     22     -35.5602      2.00000
     23     -35.5549      2.00000
     24     -35.5509      2.00000
     25     -35.5145      2.00000
     26     -35.5026      2.00000
     27     -35.4966      2.00000
     28     -35.4449      2.00000
     29     -35.4405      2.00000
     30     -35.4344      2.00000
     31     -19.2210      2.00000
     32     -18.6617      2.00000
     33     -18.5535      2.00000
     34     -18.4442      2.00000
     35     -18.3753      2.00000
     36     -18.3421      2.00000
     37     -18.3355      2.00000
     38     -18.2531      2.00000
     39     -18.2291      2.00000
     40     -18.1927      2.00000
     41     -18.1282      2.00000
     42     -18.0957      2.00000
     43     -18.0500      2.00000
     44     -18.0301      2.00000
     45     -18.0102      2.00000
     46     -17.9952      2.00000
     47     -17.9780      2.00000
     48     -17.9196      2.00000
     49     -17.8511      2.00000
     50     -17.6246      2.00000
     51     -17.6124      2.00000
     52     -17.5470      2.00000
     53     -17.4783      2.00000
     54     -17.4673      2.00000
     55     -17.4444      2.00000
     56     -17.4330      2.00000
     57     -17.3928      2.00000
     58     -17.3837      2.00000
     59     -17.3443      2.00000
     60     -17.3246      2.00000
     61     -17.3170      2.00000
     62     -17.3082      2.00000
     63     -17.2707      2.00000
     64     -17.2564      2.00000
     65     -17.2452      2.00000
     66     -17.2228      2.00000
     67     -17.2040      2.00000
     68     -17.1989      2.00000
     69     -17.1909      2.00000
     70     -17.1833      2.00000
     71     -17.1675      2.00000
     72     -17.1332      2.00000
     73     -17.1166      2.00000
     74     -17.0997      2.00000
     75     -17.0928      2.00000
     76     -17.0842      2.00000
     77     -17.0770      2.00000
     78     -17.0672      2.00000
     79     -17.0586      2.00000
     80     -17.0508      2.00000
     81     -17.0380      2.00000
     82     -17.0211      2.00000
     83     -17.0103      2.00000
     84     -17.0076      2.00000
     85     -16.9897      2.00000
     86     -16.9818      2.00000
     87     -16.9769      2.00000
     88     -16.9687      2.00000
     89     -16.9552      2.00000
     90     -16.9525      2.00000
     91     -16.9358      2.00000
     92     -16.9259      2.00000
     93     -16.9011      2.00000
     94     -16.8843      2.00000
     95     -16.8802      2.00000
     96     -16.8772      2.00000
     97     -16.8658      2.00000
     98     -16.8564      2.00000
     99     -16.8448      2.00000
    100     -16.8359      2.00000
    101     -16.8265      2.00000
    102     -16.8147      2.00000
    103     -16.8041      2.00000
    104     -16.8001      2.00000
    105     -16.7904      2.00000
    106     -16.7830      2.00000
    107     -16.7777      2.00000
    108     -16.7631      2.00000
    109     -16.7555      2.00000
    110     -16.7522      2.00000
    111     -16.7424      2.00000
    112     -16.7339      2.00000
    113     -16.7121      2.00000
    114     -16.7049      2.00000
    115     -16.7029      2.00000
    116     -16.6983      2.00000
    117     -16.6862      2.00000
    118     -16.6682      2.00000
    119     -16.6602      2.00000
    120     -16.6363      2.00000
    121     -16.6273      2.00000
    122     -16.6211      2.00000
    123     -16.6037      2.00000
    124     -16.5912      2.00000
    125     -16.5843      2.00000
    126     -16.5801      2.00000
    127     -16.5740      2.00000
    128     -16.5591      2.00000
    129     -16.5513      2.00000
    130     -16.5454      2.00000
    131     -16.5326      2.00000
    132     -16.4971      2.00000
    133     -16.4748      2.00000
    134     -16.4509      2.00000
    135     -16.4372      2.00000
    136     -16.4071      2.00000
    137     -16.3969      2.00000
    138     -16.3734      2.00000
    139     -16.3434      2.00000
    140     -15.7386      2.00000
    141     -15.6947      2.00000
    142     -15.6450      2.00000
    143     -15.6309      2.00000
    144     -15.5500      2.00000
    145     -15.5070      2.00000
    146     -15.4999      2.00000
    147     -15.4576      2.00000
    148     -15.4268      2.00000
    149     -15.4067      2.00000
    150     -15.3877      2.00000
    151     -15.3779      2.00000
    152     -15.3659      2.00000
    153     -15.3496      2.00000
    154     -15.3295      2.00000
    155     -15.3186      2.00000
    156     -15.2925      2.00000
    157     -15.2797      2.00000
    158     -15.2481      2.00000
    159     -15.2382      2.00000
    160     -15.2174      2.00000
    161     -15.2009      2.00000
    162     -15.1928      2.00000
    163     -15.1831      2.00000
    164     -15.1809      2.00000
    165     -15.1734      2.00000
    166     -15.1591      2.00000
    167     -15.1509      2.00000
    168     -15.1369      2.00000
    169     -15.1123      2.00000
    170     -15.0998      2.00000
    171     -15.0872      2.00000
    172     -15.0698      2.00000
    173     -15.0533      2.00000
    174     -15.0452      2.00000
    175     -15.0313      2.00000
    176     -15.0079      2.00000
    177     -14.9994      2.00000
    178     -14.9889      2.00000
    179     -14.9752      2.00000
    180     -14.9568      2.00000
    181     -14.9367      2.00000
    182     -14.9241      2.00000
    183     -14.9113      2.00000
    184     -14.8988      2.00000
    185     -14.8929      2.00000
    186     -14.8668      2.00000
    187     -14.8559      2.00000
    188     -14.8420      2.00000
    189     -14.8324      2.00000
    190     -14.7913      2.00000
    191     -14.7702      2.00000
    192     -14.7628      2.00000
    193     -14.7516      2.00000
    194     -14.7261      2.00000
    195     -14.7129      2.00000
    196     -14.5740      2.00000
    197     -14.5251      2.00000
    198     -14.4595      2.00000
    199      -6.9894      2.00000
    200      -5.4047      2.00000
    201      -5.2976      2.00000
    202      -5.2669      2.00000
    203      -5.1066      2.00000
    204      -5.0627      2.00000
    205      -5.0090      2.00000
    206      -4.9650      2.00000
    207      -4.9513      2.00000
    208      -4.9365      2.00000
    209      -4.8855      2.00000
    210      -4.8017      2.00000
    211      -4.7928      2.00000
    212      -4.7486      2.00000
    213      -4.6991      2.00000
    214      -4.6769      2.00000
    215      -4.6644      2.00000
    216      -4.6076      2.00000
    217      -4.5381      2.00000
    218      -3.6983      2.00000
    219      -3.4965      2.00000
    220      -3.3836      2.00000
    221      -3.2696      2.00000
    222      -3.2410      2.00000
    223      -3.1416      2.00000
    224      -3.1266      2.00000
    225      -3.0944      2.00000
    226      -3.0666      2.00000
    227      -3.0454      2.00000
    228      -3.0130      2.00000
    229      -2.9901      2.00000
    230      -2.9736      2.00000
    231      -2.9676      2.00000
    232      -2.9602      2.00000
    233      -2.9113      2.00000
    234      -2.8931      2.00000
    235      -2.8767      2.00000
    236      -2.8040      2.00000
    237      -2.7983      2.00000
    238      -2.7857      2.00000
    239      -2.7521      2.00000
    240      -2.7428      2.00000
    241      -2.7274      2.00000
    242      -2.7199      2.00000
    243      -2.7140      2.00000
    244      -2.7019      2.00000
    245      -2.6946      2.00000
    246      -2.6817      2.00000
    247      -2.6604      2.00000
    248      -2.6468      2.00000
    249      -2.6198      2.00000
    250      -2.6052      2.00000
    251      -2.5921      2.00000
    252      -2.5592      2.00000
    253      -2.5496      2.00000
    254      -2.5444      2.00000
    255      -2.5157      2.00000
    256      -2.4970      2.00000
    257      -2.4777      2.00000
    258      -2.4533      2.00000
    259      -2.4424      2.00000
    260      -2.3955      2.00000
    261      -2.3897      2.00000
    262      -2.3763      2.00000
    263      -2.3392      2.00000
    264      -2.3319      2.00000
    265      -2.2951      2.00000
    266      -2.2710      2.00000
    267      -2.2276      2.00000
    268      -2.2151      2.00000
    269      -2.1945      2.00000
    270      -2.1809      2.00000
    271      -2.1634      2.00000
    272      -2.1378      2.00000
    273      -2.1201      2.00000
    274      -2.0907      2.00000
    275      -2.0491      2.00000
    276      -1.9691      2.00000
    277      -1.7273      2.00000
    278      -1.6511      2.00000
    279      -1.1988      2.00000
    280      -1.1514      2.00000
    281      -1.0855      2.00000
    282      -1.0669      2.00000
    283      -0.9932      2.00000
    284      -0.9549      2.00000
    285      -0.9357      2.00000
    286      -0.8940      2.00000
    287      -0.8517      2.00000
    288      -0.8238      2.00000
    289      -0.7958      2.00000
    290      -0.7784      2.00000
    291      -0.7468      2.00000
    292      -0.7295      2.00000
    293      -0.7218      2.00000
    294      -0.7117      2.00000
    295      -0.6837      2.00000
    296      -0.6643      2.00000
    297      -0.6497      2.00000
    298      -0.6419      2.00000
    299      -0.6274      2.00000
    300      -0.6145      2.00000
    301      -0.5869      2.00000
    302      -0.5625      2.00000
    303      -0.5392      2.00000
    304      -0.5354      2.00000
    305      -0.5334      2.00000
    306      -0.4887      2.00000
    307      -0.4763      2.00000
    308      -0.4597      2.00000
    309      -0.4462      2.00000
    310      -0.4275      2.00000
    311      -0.3935      2.00000
    312      -0.3892      2.00000
    313      -0.3708      2.00000
    314      -0.3561      2.00000
    315      -0.3394      2.00000
    316      -0.3202      2.00000
    317      -0.3111      2.00000
    318      -0.2966      2.00000
    319      -0.2872      2.00000
    320      -0.2682      2.00000
    321      -0.2630      2.00000
    322      -0.2354      2.00000
    323      -0.2324      2.00000
    324      -0.2236      2.00000
    325      -0.2078      2.00000
    326      -0.2019      2.00000
    327      -0.1715      2.00000
    328      -0.1555      2.00000
    329      -0.1426      2.00000
    330      -0.1317      2.00000
    331      -0.1135      2.00000
    332      -0.0990      2.00000
    333      -0.0712      2.00000
    334      -0.0602      2.00000
    335      -0.0290      2.00000
    336      -0.0106      2.00000
    337      -0.0025      2.00000
    338       0.0130      2.00000
    339       0.0354      2.00000
    340       0.0504      2.00000
    341       0.0650      2.00000
    342       0.0751      2.00000
    343       0.0890      2.00000
    344       0.1368      2.00000
    345       0.1647      2.00000
    346       0.1698      2.00000
    347       0.1928      2.00000
    348       0.2142      2.00000
    349       0.2283      2.00000
    350       0.2519      2.00000
    351       0.2550      2.00000
    352       0.2825      2.00000
    353       0.3070      2.00000
    354       0.3332      2.00000
    355       0.3404      2.00000
    356       0.3846      2.00000
    357       0.4060      2.00000
    358       0.4264      2.00000
    359       0.4511      2.00000
    360       0.4797      2.00000
    361       0.4876      2.00000
    362       0.5181      2.00000
    363       0.5508      2.00000
    364       0.5655      2.00000
    365       0.6428      2.00000
    366       0.6788      2.00000
    367       0.6954      2.00000
    368       0.7211      2.00000
    369       0.7293      2.00000
    370       0.7914      2.00000
    371       0.8776      2.00000
    372       0.9135      2.00000
    373       0.9451      2.00000
    374       0.9676      2.00000
    375       1.0094      2.00000
    376       1.0330      2.00000
    377       1.0603      2.00000
    378       1.0835      2.00000
    379       1.0906      2.00000
    380       1.1043      2.00000
    381       1.1120      2.00000
    382       1.1442      2.00000
    383       1.1647      2.00000
    384       1.1924      2.00000
    385       1.1976      2.00000
    386       1.2055      2.00000
    387       1.2364      2.00000
    388       1.2412      2.00000
    389       1.2552      2.00000
    390       1.2623      2.00000
    391       1.2753      2.00000
    392       1.2935      2.00000
    393       1.3107      2.00000
    394       1.3308      2.00000
    395       1.3468      2.00000
    396       1.3511      2.00000
    397       1.3675      2.00000
    398       1.3831      2.00000
    399       1.4054      2.00000
    400       1.4186      2.00000
    401       1.4345      2.00000
    402       1.4415      2.00000
    403       1.4453      2.00000
    404       1.4614      2.00000
    405       1.4719      2.00000
    406       1.4893      2.00000
    407       1.4951      2.00000
    408       1.5007      2.00000
    409       1.5156      2.00000
    410       1.5242      2.00000
    411       1.5563      2.00000
    412       1.5764      2.00000
    413       1.5902      2.00000
    414       1.6087      2.00000
    415       1.6158      2.00000
    416       1.6216      2.00000
    417       1.6379      2.00000
    418       1.6696      2.00000
    419       1.6877      2.00000
    420       1.7102      2.00000
    421       1.7233      2.00000
    422       1.7389      2.00000
    423       1.7560      2.00000
    424       1.7830      2.00000
    425       1.7997      2.00000
    426       1.8113      2.00000
    427       1.8331      2.00000
    428       1.8796      2.00000
    429       1.9303      2.00000
    430       1.9613      2.00000
    431       1.9938      2.00000
    432       2.0411      2.00000
    433       7.2151      0.00000
    434       7.8697      0.00000
    435       7.9954      0.00000
    436       8.0885      0.00000
    437       8.1129      0.00000
    438       8.1465      0.00000
    439       8.2845      0.00000
    440       8.2902      0.00000
    441       8.3815      0.00000
    442       8.4576      0.00000
    443       8.4658      0.00000
    444       8.4908      0.00000
    445       8.5218      0.00000
    446       8.5736      0.00000
    447       8.6178      0.00000
    448       8.6225      0.00000
    449       8.6602      0.00000
    450       8.6859      0.00000
    451       8.7344      0.00000
    452       8.7489      0.00000
    453       8.7630      0.00000
    454       8.7875      0.00000
    455       8.8172      0.00000
    456       8.8373      0.00000
    457       8.8705      0.00000
    458       8.8870      0.00000
    459       8.9119      0.00000
    460       8.9257      0.00000
    461       8.9360      0.00000
    462       8.9590      0.00000
    463       8.9811      0.00000
    464       9.0118      0.00000
    465       9.0231      0.00000
    466       9.0325      0.00000
    467       9.0592      0.00000
    468       9.0941      0.00000
    469       9.1032      0.00000
    470       9.1344      0.00000
    471       9.1415      0.00000
    472       9.1524      0.00000
    473       9.1648      0.00000
    474       9.1869      0.00000
    475       9.1912      0.00000
    476       9.2097      0.00000
    477       9.2223      0.00000
    478       9.2355      0.00000
    479       9.2652      0.00000
    480       9.2771      0.00000
    481       9.2971      0.00000
    482       9.3072      0.00000
    483       9.3245      0.00000
    484       9.3469      0.00000
    485       9.3502      0.00000
    486       9.3554      0.00000
    487       9.3708      0.00000
    488       9.3810      0.00000
    489       9.4049      0.00000
    490       9.4206      0.00000
    491       9.4313      0.00000
    492       9.4429      0.00000
    493       9.4601      0.00000
    494       9.4833      0.00000
    495       9.5039      0.00000
    496       9.5216      0.00000
    497       9.5272      0.00000
    498       9.5365      0.00000
    499       9.5446      0.00000
    500       9.5567      0.00000
    501       9.5756      0.00000
    502       9.5873      0.00000
    503       9.5983      0.00000
    504       9.6073      0.00000
    505       9.6218      0.00000
    506       9.6343      0.00000
    507       9.6504      0.00000
    508       9.6651      0.00000
    509       9.6730      0.00000
    510       9.6884      0.00000
    511       9.6909      0.00000
    512       9.7180      0.00000
    513       9.7331      0.00000
    514       9.7418      0.00000
    515       9.7436      0.00000
    516       9.7705      0.00000
    517       9.8139      0.00000
    518       9.8177      0.00000
    519       9.8319      0.00000
    520       9.8400      0.00000
    521       9.8609      0.00000
    522       9.8689      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3159      2.00000
      2     -36.2543      2.00000
      3     -36.2307      2.00000
      4     -36.1650      2.00000
      5     -36.1443      2.00000
      6     -36.1377      2.00000
      7     -36.1286      2.00000
      8     -35.9968      2.00000
      9     -35.9852      2.00000
     10     -35.9116      2.00000
     11     -35.8494      2.00000
     12     -35.8221      2.00000
     13     -35.8141      2.00000
     14     -35.8012      2.00000
     15     -35.7658      2.00000
     16     -35.7372      2.00000
     17     -35.7055      2.00000
     18     -35.7051      2.00000
     19     -35.6938      2.00000
     20     -35.6876      2.00000
     21     -35.6394      2.00000
     22     -35.5602      2.00000
     23     -35.5549      2.00000
     24     -35.5509      2.00000
     25     -35.5145      2.00000
     26     -35.5026      2.00000
     27     -35.4966      2.00000
     28     -35.4449      2.00000
     29     -35.4405      2.00000
     30     -35.4344      2.00000
     31     -19.2188      2.00000
     32     -18.6541      2.00000
     33     -18.5614      2.00000
     34     -18.4471      2.00000
     35     -18.3929      2.00000
     36     -18.3432      2.00000
     37     -18.3018      2.00000
     38     -18.2745      2.00000
     39     -18.2156      2.00000
     40     -18.2055      2.00000
     41     -18.1319      2.00000
     42     -18.0943      2.00000
     43     -18.0380      2.00000
     44     -18.0326      2.00000
     45     -18.0156      2.00000
     46     -18.0041      2.00000
     47     -17.9797      2.00000
     48     -17.9148      2.00000
     49     -17.8513      2.00000
     50     -17.6458      2.00000
     51     -17.5883      2.00000
     52     -17.5049      2.00000
     53     -17.4750      2.00000
     54     -17.4742      2.00000
     55     -17.4548      2.00000
     56     -17.4460      2.00000
     57     -17.3908      2.00000
     58     -17.3740      2.00000
     59     -17.3483      2.00000
     60     -17.3293      2.00000
     61     -17.3236      2.00000
     62     -17.3039      2.00000
     63     -17.2881      2.00000
     64     -17.2505      2.00000
     65     -17.2325      2.00000
     66     -17.2171      2.00000
     67     -17.2084      2.00000
     68     -17.1944      2.00000
     69     -17.1882      2.00000
     70     -17.1709      2.00000
     71     -17.1659      2.00000
     72     -17.1558      2.00000
     73     -17.1301      2.00000
     74     -17.1241      2.00000
     75     -17.0990      2.00000
     76     -17.0899      2.00000
     77     -17.0707      2.00000
     78     -17.0601      2.00000
     79     -17.0567      2.00000
     80     -17.0385      2.00000
     81     -17.0304      2.00000
     82     -17.0188      2.00000
     83     -17.0154      2.00000
     84     -16.9936      2.00000
     85     -16.9864      2.00000
     86     -16.9772      2.00000
     87     -16.9738      2.00000
     88     -16.9672      2.00000
     89     -16.9495      2.00000
     90     -16.9465      2.00000
     91     -16.9370      2.00000
     92     -16.9211      2.00000
     93     -16.9161      2.00000
     94     -16.9088      2.00000
     95     -16.8849      2.00000
     96     -16.8763      2.00000
     97     -16.8667      2.00000
     98     -16.8552      2.00000
     99     -16.8447      2.00000
    100     -16.8348      2.00000
    101     -16.8323      2.00000
    102     -16.8136      2.00000
    103     -16.8092      2.00000
    104     -16.7967      2.00000
    105     -16.7841      2.00000
    106     -16.7794      2.00000
    107     -16.7727      2.00000
    108     -16.7678      2.00000
    109     -16.7507      2.00000
    110     -16.7480      2.00000
    111     -16.7377      2.00000
    112     -16.7327      2.00000
    113     -16.7156      2.00000
    114     -16.7066      2.00000
    115     -16.7038      2.00000
    116     -16.6943      2.00000
    117     -16.6802      2.00000
    118     -16.6728      2.00000
    119     -16.6630      2.00000
    120     -16.6413      2.00000
    121     -16.6261      2.00000
    122     -16.6223      2.00000
    123     -16.6040      2.00000
    124     -16.5931      2.00000
    125     -16.5891      2.00000
    126     -16.5806      2.00000
    127     -16.5731      2.00000
    128     -16.5595      2.00000
    129     -16.5488      2.00000
    130     -16.5470      2.00000
    131     -16.5336      2.00000
    132     -16.4962      2.00000
    133     -16.4744      2.00000
    134     -16.4474      2.00000
    135     -16.4363      2.00000
    136     -16.4070      2.00000
    137     -16.3992      2.00000
    138     -16.3719      2.00000
    139     -16.3443      2.00000
    140     -15.7558      2.00000
    141     -15.6859      2.00000
    142     -15.6518      2.00000
    143     -15.6063      2.00000
    144     -15.5532      2.00000
    145     -15.4984      2.00000
    146     -15.4914      2.00000
    147     -15.4566      2.00000
    148     -15.4504      2.00000
    149     -15.4088      2.00000
    150     -15.3941      2.00000
    151     -15.3829      2.00000
    152     -15.3453      2.00000
    153     -15.3384      2.00000
    154     -15.3252      2.00000
    155     -15.3179      2.00000
    156     -15.3055      2.00000
    157     -15.2804      2.00000
    158     -15.2464      2.00000
    159     -15.2327      2.00000
    160     -15.2152      2.00000
    161     -15.2113      2.00000
    162     -15.1970      2.00000
    163     -15.1892      2.00000
    164     -15.1741      2.00000
    165     -15.1728      2.00000
    166     -15.1640      2.00000
    167     -15.1523      2.00000
    168     -15.1325      2.00000
    169     -15.1065      2.00000
    170     -15.0947      2.00000
    171     -15.0851      2.00000
    172     -15.0776      2.00000
    173     -15.0494      2.00000
    174     -15.0468      2.00000
    175     -15.0377      2.00000
    176     -15.0087      2.00000
    177     -15.0010      2.00000
    178     -14.9886      2.00000
    179     -14.9770      2.00000
    180     -14.9561      2.00000
    181     -14.9372      2.00000
    182     -14.9224      2.00000
    183     -14.9121      2.00000
    184     -14.8945      2.00000
    185     -14.8886      2.00000
    186     -14.8694      2.00000
    187     -14.8565      2.00000
    188     -14.8429      2.00000
    189     -14.8284      2.00000
    190     -14.7956      2.00000
    191     -14.7721      2.00000
    192     -14.7608      2.00000
    193     -14.7569      2.00000
    194     -14.7269      2.00000
    195     -14.7141      2.00000
    196     -14.5739      2.00000
    197     -14.5249      2.00000
    198     -14.4598      2.00000
    199      -6.9892      2.00000
    200      -5.4139      2.00000
    201      -5.3247      2.00000
    202      -5.2189      2.00000
    203      -5.1038      2.00000
    204      -5.0671      2.00000
    205      -4.9964      2.00000
    206      -4.9741      2.00000
    207      -4.9631      2.00000
    208      -4.9325      2.00000
    209      -4.8836      2.00000
    210      -4.8008      2.00000
    211      -4.7896      2.00000
    212      -4.7545      2.00000
    213      -4.7054      2.00000
    214      -4.6779      2.00000
    215      -4.6604      2.00000
    216      -4.6032      2.00000
    217      -4.5382      2.00000
    218      -3.6778      2.00000
    219      -3.4945      2.00000
    220      -3.3786      2.00000
    221      -3.2537      2.00000
    222      -3.2354      2.00000
    223      -3.1348      2.00000
    224      -3.1177      2.00000
    225      -3.0859      2.00000
    226      -3.0692      2.00000
    227      -3.0450      2.00000
    228      -3.0123      2.00000
    229      -2.9893      2.00000
    230      -2.9725      2.00000
    231      -2.9625      2.00000
    232      -2.9457      2.00000
    233      -2.9252      2.00000
    234      -2.8953      2.00000
    235      -2.8720      2.00000
    236      -2.8456      2.00000
    237      -2.8016      2.00000
    238      -2.7864      2.00000
    239      -2.7651      2.00000
    240      -2.7435      2.00000
    241      -2.7377      2.00000
    242      -2.7348      2.00000
    243      -2.7204      2.00000
    244      -2.7098      2.00000
    245      -2.6864      2.00000
    246      -2.6675      2.00000
    247      -2.6576      2.00000
    248      -2.6297      2.00000
    249      -2.6259      2.00000
    250      -2.5993      2.00000
    251      -2.5903      2.00000
    252      -2.5612      2.00000
    253      -2.5573      2.00000
    254      -2.5507      2.00000
    255      -2.5141      2.00000
    256      -2.4983      2.00000
    257      -2.4762      2.00000
    258      -2.4424      2.00000
    259      -2.4214      2.00000
    260      -2.4076      2.00000
    261      -2.3947      2.00000
    262      -2.3826      2.00000
    263      -2.3462      2.00000
    264      -2.3327      2.00000
    265      -2.2953      2.00000
    266      -2.2729      2.00000
    267      -2.2605      2.00000
    268      -2.2259      2.00000
    269      -2.2071      2.00000
    270      -2.1806      2.00000
    271      -2.1743      2.00000
    272      -2.1441      2.00000
    273      -2.1186      2.00000
    274      -2.0861      2.00000
    275      -2.0362      2.00000
    276      -1.9718      2.00000
    277      -1.7576      2.00000
    278      -1.6527      2.00000
    279      -1.2152      2.00000
    280      -1.1311      2.00000
    281      -1.0526      2.00000
    282      -1.0483      2.00000
    283      -1.0010      2.00000
    284      -0.9669      2.00000
    285      -0.9481      2.00000
    286      -0.8700      2.00000
    287      -0.8533      2.00000
    288      -0.8083      2.00000
    289      -0.7984      2.00000
    290      -0.7795      2.00000
    291      -0.7621      2.00000
    292      -0.7378      2.00000
    293      -0.7161      2.00000
    294      -0.7034      2.00000
    295      -0.6975      2.00000
    296      -0.6787      2.00000
    297      -0.6645      2.00000
    298      -0.6327      2.00000
    299      -0.6239      2.00000
    300      -0.6187      2.00000
    301      -0.6073      2.00000
    302      -0.5593      2.00000
    303      -0.5470      2.00000
    304      -0.5354      2.00000
    305      -0.5207      2.00000
    306      -0.4913      2.00000
    307      -0.4615      2.00000
    308      -0.4484      2.00000
    309      -0.4365      2.00000
    310      -0.4255      2.00000
    311      -0.3851      2.00000
    312      -0.3747      2.00000
    313      -0.3654      2.00000
    314      -0.3475      2.00000
    315      -0.3411      2.00000
    316      -0.3135      2.00000
    317      -0.3072      2.00000
    318      -0.2994      2.00000
    319      -0.2863      2.00000
    320      -0.2783      2.00000
    321      -0.2668      2.00000
    322      -0.2345      2.00000
    323      -0.2262      2.00000
    324      -0.2138      2.00000
    325      -0.2074      2.00000
    326      -0.1962      2.00000
    327      -0.1786      2.00000
    328      -0.1601      2.00000
    329      -0.1389      2.00000
    330      -0.1293      2.00000
    331      -0.1163      2.00000
    332      -0.1137      2.00000
    333      -0.0866      2.00000
    334      -0.0635      2.00000
    335      -0.0410      2.00000
    336      -0.0066      2.00000
    337       0.0039      2.00000
    338       0.0171      2.00000
    339       0.0483      2.00000
    340       0.0542      2.00000
    341       0.0690      2.00000
    342       0.0875      2.00000
    343       0.0991      2.00000
    344       0.1286      2.00000
    345       0.1540      2.00000
    346       0.1796      2.00000
    347       0.2048      2.00000
    348       0.2158      2.00000
    349       0.2199      2.00000
    350       0.2460      2.00000
    351       0.2571      2.00000
    352       0.2823      2.00000
    353       0.3046      2.00000
    354       0.3367      2.00000
    355       0.3467      2.00000
    356       0.3826      2.00000
    357       0.4097      2.00000
    358       0.4177      2.00000
    359       0.4485      2.00000
    360       0.4770      2.00000
    361       0.4953      2.00000
    362       0.5262      2.00000
    363       0.5481      2.00000
    364       0.5607      2.00000
    365       0.6444      2.00000
    366       0.6758      2.00000
    367       0.6956      2.00000
    368       0.7094      2.00000
    369       0.7219      2.00000
    370       0.8621      2.00000
    371       0.8767      2.00000
    372       0.9075      2.00000
    373       0.9438      2.00000
    374       0.9834      2.00000
    375       1.0053      2.00000
    376       1.0150      2.00000
    377       1.0556      2.00000
    378       1.0674      2.00000
    379       1.0746      2.00000
    380       1.1130      2.00000
    381       1.1161      2.00000
    382       1.1226      2.00000
    383       1.1701      2.00000
    384       1.1760      2.00000
    385       1.2098      2.00000
    386       1.2195      2.00000
    387       1.2277      2.00000
    388       1.2421      2.00000
    389       1.2497      2.00000
    390       1.2654      2.00000
    391       1.2775      2.00000
    392       1.2875      2.00000
    393       1.3077      2.00000
    394       1.3325      2.00000
    395       1.3473      2.00000
    396       1.3578      2.00000
    397       1.3696      2.00000
    398       1.3912      2.00000
    399       1.4064      2.00000
    400       1.4082      2.00000
    401       1.4167      2.00000
    402       1.4317      2.00000
    403       1.4373      2.00000
    404       1.4585      2.00000
    405       1.4765      2.00000
    406       1.4823      2.00000
    407       1.4994      2.00000
    408       1.5082      2.00000
    409       1.5249      2.00000
    410       1.5444      2.00000
    411       1.5552      2.00000
    412       1.5701      2.00000
    413       1.5993      2.00000
    414       1.6041      2.00000
    415       1.6153      2.00000
    416       1.6176      2.00000
    417       1.6513      2.00000
    418       1.6563      2.00000
    419       1.6908      2.00000
    420       1.7083      2.00000
    421       1.7174      2.00000
    422       1.7342      2.00000
    423       1.7625      2.00000
    424       1.7791      2.00000
    425       1.7988      2.00000
    426       1.8104      2.00000
    427       1.8358      2.00000
    428       1.8790      2.00000
    429       1.9318      2.00000
    430       1.9636      2.00000
    431       1.9924      2.00000
    432       2.0405      2.00000
    433       7.1569      0.00000
    434       7.9401      0.00000
    435       7.9639      0.00000
    436       8.0694      0.00000
    437       8.1011      0.00000
    438       8.1461      0.00000
    439       8.2911      0.00000
    440       8.3120      0.00000
    441       8.3917      0.00000
    442       8.4678      0.00000
    443       8.4912      0.00000
    444       8.5119      0.00000
    445       8.5503      0.00000
    446       8.5766      0.00000
    447       8.5943      0.00000
    448       8.6143      0.00000
    449       8.6490      0.00000
    450       8.6723      0.00000
    451       8.6807      0.00000
    452       8.7289      0.00000
    453       8.7447      0.00000
    454       8.7998      0.00000
    455       8.8230      0.00000
    456       8.8348      0.00000
    457       8.8605      0.00000
    458       8.8776      0.00000
    459       8.9007      0.00000
    460       8.9362      0.00000
    461       8.9594      0.00000
    462       8.9776      0.00000
    463       9.0041      0.00000
    464       9.0064      0.00000
    465       9.0191      0.00000
    466       9.0458      0.00000
    467       9.0564      0.00000
    468       9.0958      0.00000
    469       9.1017      0.00000
    470       9.1169      0.00000
    471       9.1395      0.00000
    472       9.1608      0.00000
    473       9.1799      0.00000
    474       9.1968      0.00000
    475       9.2126      0.00000
    476       9.2229      0.00000
    477       9.2247      0.00000
    478       9.2413      0.00000
    479       9.2498      0.00000
    480       9.2676      0.00000
    481       9.2821      0.00000
    482       9.2950      0.00000
    483       9.3272      0.00000
    484       9.3360      0.00000
    485       9.3516      0.00000
    486       9.3622      0.00000
    487       9.3662      0.00000
    488       9.3861      0.00000
    489       9.3976      0.00000
    490       9.4200      0.00000
    491       9.4211      0.00000
    492       9.4332      0.00000
    493       9.4705      0.00000
    494       9.4743      0.00000
    495       9.4976      0.00000
    496       9.5130      0.00000
    497       9.5301      0.00000
    498       9.5444      0.00000
    499       9.5601      0.00000
    500       9.5615      0.00000
    501       9.5788      0.00000
    502       9.5808      0.00000
    503       9.6013      0.00000
    504       9.6151      0.00000
    505       9.6238      0.00000
    506       9.6375      0.00000
    507       9.6573      0.00000
    508       9.6700      0.00000
    509       9.6904      0.00000
    510       9.7026      0.00000
    511       9.7070      0.00000
    512       9.7161      0.00000
    513       9.7261      0.00000
    514       9.7550      0.00000
    515       9.7645      0.00000
    516       9.7822      0.00000
    517       9.7982      0.00000
    518       9.8182      0.00000
    519       9.8319      0.00000
    520       9.8420      0.00000
    521       9.8579      0.00000
    522       9.8722      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.36: real time    1.36
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16930.76876-16783.72911-15842.64079    40.33775   -13.37898   -50.63291
  Hartree  5569.60299  5635.40671  6095.32338    18.24383     3.04740   -22.45790
  E(xc)   -4053.75161 -4053.15410 -4048.86309     0.18008    -0.22674    -0.11519
  Local   -1916.61939 -2108.17148 -3454.40610   -49.65658    -0.84144    66.44518
  n-local -2183.59250 -2182.84332 -2199.80067     1.32957     0.95387    -0.45704
  augment  1164.25872  1162.84940  1165.44680    -0.76485     0.58184     0.50675
  Kinetic 15138.16779 15114.15946 15071.57088   -14.24171     9.07838     6.36157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79927   -51.57896   -49.46611    -4.57192    -0.78566    -0.34955
  in kB     -47.71949   -50.43768   -48.37157    -4.47075    -0.76828    -0.34181
  external pressure =      -48.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.374E+01 0.978E+02   -.113E+03 0.583E+01 -.124E+03   0.178E+02 -.957E+01 0.266E+02   -.279E-04 -.173E-04 -.307E-03
   0.996E+02 -.858E+00 0.105E+03   -.120E+03 0.830E+01 -.132E+03   0.205E+02 -.744E+01 0.264E+02   -.989E-05 -.755E-04 0.525E-03
   0.105E+03 0.418E+01 0.892E+02   -.123E+03 0.587E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.264E-04 0.188E-05 -.928E-04
   -.891E+02 0.280E+01 -.960E+02   0.105E+03 -.142E+02 0.122E+03   -.163E+02 0.114E+02 -.264E+02   -.128E-03 -.225E-04 0.158E-03
   -.108E+03 -.893E+00 -.104E+03   0.127E+03 -.829E+01 0.131E+03   -.188E+02 0.917E+01 -.275E+02   -.222E-03 -.174E-03 0.132E-03
   -.889E+02 -.186E+01 -.103E+03   0.106E+03 -.868E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.945E-04 -.552E-04 -.271E-03
   -.501E+02 0.789E+02 0.977E+02   0.509E+02 -.989E+02 -.124E+03   -.851E+00 0.199E+02 0.266E+02   0.415E-04 0.480E-06 -.303E-03
   -.582E+02 0.802E+02 0.105E+03   0.624E+02 -.101E+03 -.132E+03   -.423E+01 0.208E+02 0.268E+02   -.261E-04 0.103E-03 0.529E-03
   -.582E+02 0.896E+02 0.852E+02   0.586E+02 -.110E+03 -.110E+03   -.386E+00 0.204E+02 0.250E+02   0.234E-03 0.349E-04 -.800E-04
   0.424E+02 -.730E+02 -.922E+02   -.409E+02 0.926E+02 0.119E+03   -.152E+01 -.196E+02 -.263E+02   0.194E-03 -.328E-04 0.197E-03
   0.660E+02 -.852E+02 -.104E+03   -.685E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   0.165E-03 -.918E-04 0.711E-04
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.950E+02 0.131E+03   -.620E+00 -.197E+02 -.274E+02   0.845E-04 -.700E-04 -.248E-03
   -.420E+02 -.821E+02 0.985E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.139E-05 0.459E-04 -.311E-03
   -.398E+02 -.838E+02 0.101E+03   0.571E+02 0.936E+02 -.129E+03   -.173E+02 -.980E+01 0.275E+02   0.366E-04 0.334E-03 0.451E-03
   -.451E+02 -.899E+02 0.990E+02   0.622E+02 0.994E+02 -.125E+03   -.172E+02 -.953E+01 0.259E+02   -.118E-03 0.151E-03 -.664E-04
   0.388E+02 0.716E+02 -.107E+03   -.557E+02 -.792E+02 0.134E+03   0.169E+02 0.759E+01 -.276E+02   0.147E-04 0.184E-03 0.117E-03
   0.510E+02 0.776E+02 -.978E+02   -.685E+02 -.865E+02 0.126E+03   0.175E+02 0.897E+01 -.277E+02   -.427E-04 0.353E-03 -.539E-04
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.132E+03   0.173E+02 0.900E+01 -.278E+02   0.143E-04 0.482E-04 -.312E-03
   -.913E+02 -.519E+01 0.999E+02   0.109E+03 -.388E+01 -.127E+03   -.174E+02 0.905E+01 0.273E+02   0.910E-04 0.144E-04 -.296E-03
   -.966E+02 -.287E+01 0.103E+03   0.113E+03 -.714E+01 -.132E+03   -.162E+02 0.100E+02 0.287E+02   -.305E-03 -.188E-03 0.509E-03
   -.926E+02 -.172E+01 0.996E+02   0.110E+03 -.790E+01 -.126E+03   -.171E+02 0.962E+01 0.263E+02   -.595E-04 -.113E-03 -.236E-03
   0.851E+02 -.295E+00 -.104E+03   -.101E+03 0.109E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.759E-06 -.291E-04 -.402E-03
   0.868E+02 -.612E+01 -.871E+02   -.101E+03 0.174E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   -.125E-03 0.207E-06 0.597E-03
   0.849E+02 0.459E+01 -.105E+03   -.101E+03 0.557E+01 0.133E+03   0.164E+02 -.102E+02 -.281E+02   0.830E-04 0.887E-04 -.319E-03
   0.525E+02 -.788E+02 0.995E+02   -.529E+02 0.989E+02 -.127E+03   0.393E+00 -.201E+02 0.272E+02   -.392E-04 0.498E-04 -.337E-03
   0.586E+02 -.766E+02 0.103E+03   -.581E+02 0.960E+02 -.131E+03   -.613E+00 -.194E+02 0.283E+02   0.284E-03 -.439E-04 0.493E-03
   0.503E+02 -.791E+02 0.100E+03   -.503E+02 0.987E+02 -.127E+03   0.415E-01 -.196E+02 0.266E+02   0.996E-04 -.510E-04 -.225E-03
   -.440E+02 0.750E+02 -.103E+03   0.426E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.272E+02   0.472E-04 0.418E-04 -.416E-03
   -.437E+02 0.804E+02 -.821E+02   0.404E+02 -.995E+02 0.108E+03   0.329E+01 0.191E+02 -.260E+02   0.236E-03 0.310E-04 0.641E-03
   -.474E+02 0.754E+02 -.104E+03   0.465E+02 -.952E+02 0.132E+03   0.864E+00 0.198E+02 -.282E+02   -.862E-05 0.108E-03 -.361E-03
   0.413E+02 0.841E+02 0.100E+03   -.580E+02 -.959E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.170E-04 0.107E-04 -.333E-03
   0.492E+02 0.742E+02 0.103E+03   -.659E+02 -.856E+02 -.129E+03   0.167E+02 0.112E+02 0.258E+02   0.143E-03 0.141E-02 0.443E-03
   0.454E+02 0.815E+02 0.961E+02   -.626E+02 -.916E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.792E-05 0.180E-03 -.281E-03
   -.440E+02 -.756E+02 -.103E+03   0.616E+02 0.846E+02 0.130E+03   -.176E+02 -.905E+01 -.270E+02   -.235E-04 -.217E-04 -.406E-03
   -.501E+02 -.684E+02 -.959E+02   0.677E+02 0.770E+02 0.121E+03   -.176E+02 -.867E+01 -.253E+02   -.720E-04 0.320E-03 0.706E-03
   -.419E+02 -.807E+02 -.102E+03   0.596E+02 0.907E+02 0.130E+03   -.177E+02 -.992E+01 -.279E+02   -.930E-04 -.262E-03 -.207E-03
   -.654E+02 -.239E+02 -.405E+01   0.912E+02 0.430E+02 0.438E+01   -.257E+02 -.191E+02 -.324E+00   0.742E-04 0.668E-04 -.386E-03
   -.744E+02 -.244E+02 -.140E+01   0.100E+03 0.439E+02 0.252E+01   -.259E+02 -.195E+02 -.110E+01   0.108E-03 0.105E-03 0.605E-03
   -.653E+02 -.245E+02 -.289E+01   0.913E+02 0.433E+02 0.339E+01   -.260E+02 -.188E+02 -.498E+00   0.367E-03 0.239E-03 -.308E-03
   0.630E+02 0.250E+02 0.214E+01   -.889E+02 -.439E+02 -.245E+01   0.259E+02 0.189E+02 0.302E+00   0.158E-03 0.112E-03 -.152E-03
   0.742E+02 0.233E+02 0.590E+01   -.984E+02 -.443E+02 -.652E+01   0.243E+02 0.210E+02 0.623E+00   -.143E-03 0.214E-04 0.403E-03
   0.637E+02 0.233E+02 -.789E+00   -.894E+02 -.425E+02 0.840E+00   0.257E+02 0.192E+02 -.518E-01   0.673E-04 0.556E-04 -.201E-03
   0.524E+02 -.412E+02 -.400E+01   -.819E+02 0.540E+02 0.411E+01   0.295E+02 -.128E+02 -.107E+00   -.810E-04 0.333E-04 -.379E-03
   0.541E+02 -.326E+02 -.485E+00   -.836E+02 0.459E+02 0.329E+00   0.295E+02 -.133E+02 0.162E+00   -.141E-03 0.377E-05 0.606E-03
   0.513E+02 -.468E+02 -.336E+00   -.806E+02 0.598E+02 0.896E+00   0.293E+02 -.131E+02 -.570E+00   -.377E-03 0.791E-04 -.249E-03
   -.519E+02 0.476E+02 0.119E+01   0.810E+02 -.603E+02 -.170E+01   -.291E+02 0.127E+02 0.505E+00   -.150E-03 0.109E-03 -.139E-03
   -.579E+02 0.199E+02 0.776E+01   0.886E+02 -.301E+02 -.832E+01   -.308E+02 0.102E+02 0.578E+00   0.417E-04 0.589E-03 0.238E-03
   -.525E+02 0.429E+02 -.811E+00   0.820E+02 -.557E+02 0.711E+00   -.295E+02 0.127E+02 0.106E+00   -.104E-03 0.852E-04 -.230E-03
   0.110E+02 0.664E+02 0.556E+00   -.728E+01 -.982E+02 -.800E+00   -.374E+01 0.318E+02 0.245E+00   0.272E-04 -.109E-03 -.367E-03
   0.184E+00 0.672E+02 0.922E+01   0.468E+01 -.990E+02 -.949E+01   -.483E+01 0.318E+02 0.252E+00   -.262E-03 -.180E-03 0.713E-03
   0.102E+02 0.695E+02 0.594E+00   -.661E+01 -.101E+03 -.537E+00   -.362E+01 0.318E+02 -.616E-01   0.133E-03 -.394E-03 -.231E-03
   -.873E+01 -.702E+02 -.833E+01   0.523E+01 0.102E+03 0.907E+01   0.351E+01 -.320E+02 -.736E+00   0.446E-04 -.140E-03 -.134E-03
   0.470E+01 -.636E+02 0.620E+00   -.112E+02 0.951E+02 -.671E+00   0.649E+01 -.316E+02 0.569E-01   -.269E-03 -.630E-04 0.315E-03
   -.104E+02 -.663E+02 -.399E+01   0.662E+01 0.981E+02 0.440E+01   0.379E+01 -.319E+02 -.405E+00   0.182E-04 -.101E-03 -.220E-03
   -.859E+02 0.128E+02 0.165E+01   0.114E+03 0.200E+01 -.258E+01   -.285E+02 -.148E+02 0.942E+00   -.181E-04 -.472E-04 -.353E-03
   -.825E+02 0.337E+01 0.272E+02   0.110E+03 0.122E+02 -.310E+02   -.279E+02 -.155E+02 0.379E+01   -.951E-04 -.646E-04 0.649E-03
   -.873E+02 0.143E+02 0.231E+00   0.116E+03 0.624E+00 -.837E+00   -.285E+02 -.149E+02 0.617E+00   -.855E-04 -.282E-04 -.312E-03
   0.849E+02 -.143E+02 -.167E+01   -.113E+03 -.530E+00 0.116E+01   0.286E+02 0.148E+02 0.522E+00   -.357E-04 -.302E-04 -.178E-03
   0.639E+02 0.705E+01 -.128E+02   -.900E+02 -.237E+02 0.146E+02   0.261E+02 0.167E+02 -.188E+01   -.740E-04 -.108E-03 0.440E-03
   0.854E+02 -.132E+02 0.636E+00   -.114E+03 -.157E+01 -.985E+00   0.284E+02 0.148E+02 0.357E+00   0.851E-05 -.925E-04 -.240E-03
   0.324E+02 -.804E+02 0.289E+01   -.594E+02 0.976E+02 -.396E+01   0.270E+02 -.172E+02 0.108E+01   0.495E-04 0.362E-04 -.353E-03
   0.367E+02 -.731E+02 0.122E+02   -.640E+02 0.900E+02 -.151E+02   0.273E+02 -.169E+02 0.295E+01   0.183E-03 -.746E-04 0.585E-03
   0.324E+02 -.845E+02 0.284E+01   -.596E+02 0.102E+03 -.373E+01   0.272E+02 -.175E+02 0.903E+00   0.887E-04 -.458E-04 -.344E-03
   -.339E+02 0.840E+02 -.101E+01   0.611E+02 -.102E+03 0.402E+00   -.272E+02 0.176E+02 0.625E+00   0.469E-04 0.276E-04 -.211E-03
   -.503E+02 0.564E+02 -.200E+01   0.781E+02 -.702E+02 0.327E+01   -.279E+02 0.138E+02 -.129E+01   0.314E-03 -.115E-03 0.486E-03
   -.315E+02 0.807E+02 -.219E+01   0.585E+02 -.979E+02 0.216E+01   -.270E+02 0.173E+02 0.358E-01   0.946E-04 0.433E-04 -.232E-03
   0.551E+02 0.676E+02 -.371E+01   -.565E+02 -.997E+02 0.345E+01   0.143E+01 0.321E+02 0.268E+00   -.461E-04 0.589E-04 -.369E-03
   0.677E+02 0.729E+02 -.247E+01   -.705E+02 -.105E+03 0.269E+01   0.277E+01 0.323E+02 -.196E+00   0.386E-04 -.393E-04 0.440E-03
   0.553E+02 0.658E+02 -.266E+01   -.568E+02 -.980E+02 0.301E+01   0.151E+01 0.322E+02 -.326E+00   -.805E-04 0.154E-03 -.433E-03
   -.526E+02 -.668E+02 0.986E+01   0.540E+02 0.986E+02 -.121E+02   -.142E+01 -.319E+02 0.223E+01   -.159E-04 0.177E-05 -.222E-03
   -.425E+02 -.611E+02 0.146E+02   0.423E+02 0.924E+02 -.163E+02   0.236E+00 -.314E+02 0.174E+01   -.993E-04 0.225E-03 0.693E-03
   -.546E+02 -.683E+02 0.353E+01   0.560E+02 0.100E+03 -.437E+01   -.140E+01 -.321E+02 0.841E+00   -.540E-04 0.469E-04 -.239E-03
   -.125E+00 0.246E+00 0.285E+02   0.217E+00 0.825E-01 -.614E+02   -.935E-01 -.330E+00 0.329E+02   0.578E-05 -.125E-04 -.354E-03
   -.170E+02 -.402E+02 0.147E+02   0.265E+02 0.620E+02 -.366E+02   -.949E+01 -.217E+02 0.218E+02   -.359E-03 -.900E-03 0.226E-02
   0.165E+01 0.274E+01 0.437E+02   -.182E+01 -.271E+01 -.767E+02   0.166E+00 -.314E-01 0.330E+02   -.306E-04 0.167E-04 -.441E-03
   0.537E+00 -.906E+00 0.253E+02   -.140E+00 0.210E+01 -.581E+02   -.403E+00 -.120E+01 0.328E+02   0.323E-04 0.317E-04 -.413E-03
   0.248E+02 0.529E+02 -.670E+01   -.398E+02 -.904E+02 -.116E+01   0.151E+02 0.376E+02 0.775E+01   -.581E-03 -.663E-03 0.128E-02
   0.113E+00 0.401E+00 0.318E+02   -.166E+00 -.288E+00 -.647E+02   0.532E-01 -.111E+00 0.329E+02   -.516E-05 -.128E-04 -.154E-03
   0.106E+03 0.449E+02 -.123E+01   -.104E+03 -.457E+02 0.126E+01   -.192E+01 0.827E+00 -.281E-01   -.439E-04 0.106E-03 -.657E-03
   0.985E+02 0.381E+02 0.181E+01   -.963E+02 -.385E+02 -.207E+01   -.219E+01 0.389E+00 0.248E+00   0.149E-03 0.713E-03 0.140E-02
   0.110E+03 0.477E+02 0.131E+02   -.108E+03 -.485E+02 -.124E+02   -.185E+01 0.776E+00 -.711E+00   -.467E-04 0.595E-03 -.697E-03
   -.107E+03 -.474E+02 -.394E+01   0.105E+03 0.482E+02 0.353E+01   0.197E+01 -.781E+00 0.404E+00   -.907E-05 0.116E-03 -.385E-03
   -.108E+03 -.569E+02 0.277E+01   0.105E+03 0.560E+02 -.238E+01   0.262E+01 0.852E+00 -.402E+00   -.287E-03 0.950E-04 0.818E-03
   -.108E+03 -.479E+02 0.101E+02   0.106E+03 0.487E+02 -.956E+01   0.198E+01 -.772E+00 -.503E+00   -.148E-03 -.580E-04 -.376E-03
   -.956E+02 0.699E+02 0.411E+00   0.953E+02 -.678E+02 -.378E+00   0.327E+00 -.212E+01 -.318E-01   -.841E-05 -.978E-04 -.638E-03
   -.911E+02 0.569E+02 -.116E+01   0.909E+02 -.551E+02 0.175E+00   0.246E+00 -.177E+01 0.959E+00   0.201E-04 -.161E-03 0.149E-02
   -.962E+02 0.754E+02 0.173E+02   0.961E+02 -.733E+02 -.165E+02   0.102E+00 -.205E+01 -.709E+00   -.342E-03 -.242E-03 -.558E-03
   0.889E+02 -.744E+02 -.308E+01   -.887E+02 0.722E+02 0.277E+01   -.213E+00 0.213E+01 0.314E+00   0.478E-04 -.102E-03 -.391E-03
   0.121E+03 -.559E+02 0.282E+01   -.118E+03 0.538E+02 -.255E+01   -.309E+01 0.213E+01 -.265E+00   0.282E-03 -.371E-03 0.635E-03
   0.954E+02 -.695E+02 0.728E+01   -.951E+02 0.674E+02 -.679E+01   -.317E+00 0.210E+01 -.493E+00   0.509E-04 -.915E-04 -.356E-03
   -.110E+02 -.118E+03 0.154E+01   0.934E+01 0.116E+03 -.146E+01   0.162E+01 0.134E+01 -.838E-01   0.711E-04 0.458E-06 -.639E-03
   0.940E+01 -.105E+03 -.184E+01   -.103E+02 0.104E+03 0.108E+01   0.886E+00 0.146E+01 0.750E+00   0.512E-03 0.180E-03 0.131E-02
   -.892E+01 -.118E+03 0.198E+02   0.728E+01 0.117E+03 -.191E+02   0.164E+01 0.118E+01 -.727E+00   0.248E-03 -.288E-03 -.445E-03
   0.150E+02 0.113E+03 -.917E+01   -.133E+02 -.112E+03 0.863E+01   -.174E+01 -.129E+01 0.539E+00   0.139E-03 0.111E-03 -.409E-03
   -.334E+02 0.122E+03 0.333E+01   0.326E+02 -.119E+03 -.329E+01   0.712E+00 -.348E+01 -.431E-01   0.688E-03 0.209E-03 0.631E-03
   0.120E+02 0.118E+03 0.729E+01   -.103E+02 -.116E+03 -.679E+01   -.163E+01 -.131E+01 -.487E+00   0.854E-04 0.114E-03 -.398E-03
   0.127E+01 0.593E+01 -.624E+02   -.953E+00 -.595E+01 0.619E+02   -.320E+00 0.108E-01 0.464E+00   -.876E-04 0.136E-04 0.573E-03
   -.119E+02 0.271E+01 -.399E+02   0.116E+02 -.275E+01 0.406E+02   0.325E+00 0.217E-01 -.689E+00   0.152E-03 -.101E-04 0.734E-04
   0.162E+01 0.104E+01 -.526E+02   -.156E+01 -.102E+01 0.530E+02   -.554E-01 -.204E-01 -.356E+00   0.190E-04 0.271E-04 -.559E-03
   0.339E+01 0.154E+02 0.391E+02   -.331E+01 -.150E+02 -.398E+02   -.927E-01 -.334E+00 0.753E+00   0.881E-04 -.463E-04 0.574E-03
   0.233E+01 -.724E+01 0.643E+02   -.260E+01 0.724E+01 -.635E+02   0.260E+00 -.698E-03 -.853E+00   -.838E-04 0.105E-03 -.196E-03
   -.463E+00 -.413E+00 0.514E+02   0.479E+00 0.410E+00 -.513E+02   -.166E-01 0.501E-02 -.607E-01   -.855E-05 0.416E-04 -.516E-03
   0.472E+01 0.129E+01 -.638E+02   -.459E+01 -.129E+01 0.636E+02   -.137E+00 -.556E-02 0.216E+00   -.135E-04 0.949E-04 -.751E-03
   0.812E+01 -.182E+02 -.506E+02   -.843E+01 0.179E+02 0.500E+02   0.306E+00 0.258E+00 0.553E+00   -.303E-04 0.281E-04 0.130E-02
   0.214E+01 0.567E+00 -.415E+02   -.209E+01 -.558E+00 0.424E+02   -.417E-01 -.158E-01 -.915E+00   -.603E-04 0.129E-03 -.537E-03
   -.626E+01 0.282E+01 0.419E+02   0.621E+01 -.281E+01 -.424E+02   0.437E-01 -.664E-02 0.450E+00   0.142E-04 -.486E-05 -.741E-03
   -.156E+02 0.254E+02 0.437E+02   0.155E+02 -.252E+02 -.446E+02   0.536E-01 -.211E+00 0.906E+00   0.574E-04 -.182E-03 0.129E-02
   -.315E+01 -.169E+01 0.652E+02   0.306E+01 0.171E+01 -.645E+02   0.901E-01 -.128E-01 -.635E+00   0.901E-04 -.407E-04 -.763E-03
   0.102E+02 0.409E+02 -.419E+00   -.112E+02 -.402E+02 0.559E+00   0.100E+01 -.738E+00 -.139E+00   0.528E-05 -.618E-04 -.256E-03
   0.771E+01 0.317E+02 0.115E+02   -.885E+01 -.311E+02 -.114E+02   0.116E+01 -.550E+00 -.568E-01   0.811E-04 -.104E-03 0.487E-03
   0.863E+01 0.431E+02 -.184E+01   -.960E+01 -.423E+02 0.234E+01   0.977E+00 -.813E+00 -.493E+00   0.128E-03 -.112E-03 -.173E-03
   -.691E+01 -.433E+02 -.340E+00   0.791E+01 0.424E+02 0.238E+00   -.100E+01 0.853E+00 0.961E-01   -.151E-05 -.971E-04 -.116E-03
   -.203E+02 -.369E+02 -.181E+01   0.221E+02 0.358E+02 0.173E+01   -.178E+01 0.107E+01 0.959E-01   0.436E-04 -.139E-03 0.298E-03
   -.974E+01 -.415E+02 0.554E+00   0.108E+02 0.407E+02 -.171E+00   -.103E+01 0.782E+00 -.380E+00   -.479E-05 -.886E-04 -.135E-03
   -.408E+02 -.130E+02 -.204E+00   0.407E+02 0.117E+02 0.348E+00   0.164E+00 0.129E+01 -.142E+00   0.144E-04 0.392E-04 -.240E-03
   -.400E+02 -.115E+02 0.735E+01   0.399E+02 0.103E+02 -.767E+01   0.852E-01 0.116E+01 0.318E+00   0.175E-04 0.768E-04 0.543E-03
   -.424E+02 -.134E+02 -.189E+01   0.420E+02 0.123E+02 0.256E+01   0.296E+00 0.119E+01 -.655E+00   0.296E-04 0.115E-03 -.172E-03
   0.414E+02 0.145E+02 0.174E+01   -.411E+02 -.132E+02 -.175E+01   -.281E+00 -.126E+01 0.763E-02   -.754E-05 0.176E-04 -.108E-03
   0.495E+02 0.305E+01 0.109E+01   -.494E+02 -.942E+00 -.100E+01   -.923E-01 -.210E+01 -.834E-01   0.815E-04 0.351E-04 0.255E-03
   0.414E+02 0.122E+02 -.730E-01   -.412E+02 -.109E+02 0.398E+00   -.172E+00 -.130E+01 -.324E+00   0.373E-04 0.139E-04 -.155E-03
   0.316E+02 -.280E+02 -.200E+01   -.304E+02 0.285E+02 0.215E+01   -.114E+01 -.506E+00 -.150E+00   -.493E-04 0.141E-05 -.255E-03
   0.300E+02 -.237E+02 -.179E+01   -.294E+02 0.240E+02 0.118E+01   -.597E+00 -.292E+00 0.639E+00   -.141E-03 -.159E-05 0.519E-03
   0.319E+02 -.329E+02 0.629E+00   -.307E+02 0.332E+02 -.311E-01   -.122E+01 -.406E+00 -.591E+00   -.152E-03 -.690E-04 -.239E-03
   -.303E+02 0.286E+02 -.370E+00   0.290E+02 -.292E+02 0.273E+00   0.129E+01 0.590E+00 0.982E-01   -.104E-03 -.720E-04 -.942E-04
   -.208E+02 0.169E+02 0.946E+01   0.200E+02 -.181E+02 -.853E+01   0.728E+00 0.112E+01 -.919E+00   -.195E-03 -.350E-05 0.231E-03
   -.319E+02 0.290E+02 -.167E+00   0.307E+02 -.294E+02 0.621E+00   0.122E+01 0.483E+00 -.448E+00   -.428E-04 0.643E-04 -.121E-03
   0.109E+01 0.182E+01 -.758E+02   -.121E+01 -.210E+01 0.837E+02   0.104E+00 0.262E+00 -.783E+01   -.290E-07 -.795E-05 0.162E-04
   -.717E+01 -.176E+02 -.709E+02   0.845E+01 0.208E+02 0.783E+02   -.127E+01 -.313E+01 -.737E+01   -.319E-04 -.849E-05 0.373E-04
   -.140E+00 0.149E+00 -.755E+02   0.153E+00 -.171E+00 0.833E+02   -.137E-01 0.194E-01 -.785E+01   0.418E-07 -.154E-05 -.402E-04
   0.193E+00 0.693E+00 -.754E+02   -.222E+00 -.767E+00 0.832E+02   0.261E-01 0.709E-01 -.786E+01   0.893E-06 -.260E-05 -.544E-04
   -.117E+02 -.265E+02 0.517E+02   0.136E+02 0.314E+02 -.574E+02   -.187E+01 -.476E+01 0.565E+01   -.854E-05 0.427E-04 0.332E-04
   -.551E-01 0.641E+00 -.746E+02   0.739E-01 -.697E+00 0.824E+02   -.224E-01 0.509E-01 -.784E+01   -.337E-05 -.143E-06 -.114E-04
   0.156E+02 0.313E+02 -.541E+02   -.177E+02 -.363E+02 0.596E+02   0.223E+01 0.511E+01 -.541E+01   0.213E-04 0.543E-04 0.100E-03
 -----------------------------------------------------------------------------------------------
   -.195E+01 -.115E+02 -.121E+03   -.259E-12 0.284E-13 0.810E-12   0.195E+01 0.115E+02 0.121E+03   0.485E-03 0.185E-02 0.200E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84595      0.70613      0.42637         0.001222     -0.001908      0.005327
      2.68658      0.61553      7.40967         0.022881     -0.001909     -0.008633
      2.84090      0.68838     14.24170         0.014037     -0.001964      0.007887
      1.89385      7.54792      6.38961         0.009383     -0.006644     -0.004828
      2.03655      7.57259     13.26923         0.023638     -0.007069     -0.004404
      1.89070      7.55975     20.20732         0.006236     -0.002417      0.003267
      7.57213      2.12668      0.43932        -0.000713      0.003062      0.006307
      7.69862      2.08207      7.41931        -0.007246      0.012406     -0.003694
      7.50791      2.11920     14.26867        -0.022168      0.013316      0.007156
     -2.65234      6.12918      6.35719        -0.014699      0.006484      0.003661
     -2.85126      6.22454     13.24441        -0.005225      0.000951     -0.010157
     -2.70947      6.14191     20.19508        -0.004520      0.004369      0.001792
      3.95475      5.47079      0.42162        -0.003816     -0.004164      0.004047
      3.95938      5.42028      7.33214        -0.015622     -0.044556     -0.007075
      3.93784      5.40160     14.22954        -0.006694     -0.035480     -0.014237
      0.84372      2.94133      6.42963        -0.005809     -0.014486      0.001167
      0.78076      2.71739     13.32922        -0.013117     -0.003899      0.020492
      0.83871      2.89018     20.21824        -0.002067      0.004567      0.009854
      1.94540      7.62930      3.89262        -0.010249     -0.009202     -0.004528
      1.91062      7.54706     10.77603         0.047122      0.007608     -0.003757
      1.93007      7.59412     17.70594        -0.003160     -0.005025     -0.001526
      2.93147      0.74328      2.92888        -0.000176     -0.005310      0.001874
      2.99799      0.74691      9.89021         0.028322     -0.015770     -0.010284
      2.89483      0.70410     16.74395         0.009101     -0.016248      0.000589
     -2.71707      6.16655      3.85913         0.007429     -0.003788     -0.001222
     -2.70937      6.16192     10.75666        -0.027579      0.019588     -0.013555
     -2.73792      6.15115     17.69242         0.003579      0.002749     -0.004011
      7.47117      2.17063      2.93899        -0.000119     -0.000442      0.003420
      7.35692      2.20468      9.88943        -0.020568     -0.000157     -0.006687
      7.45919      2.15807     16.76671         0.001195      0.007950      0.000015
      0.84014      2.74585      3.92598        -0.009954     -0.003417     -0.001189
      0.75617      2.53786     10.87714        -0.014592     -0.117884      0.030023
      0.82153      2.81251     17.71925        -0.005813     -0.001769      0.005758
      3.97127      5.42947      2.92388        -0.004066      0.004764      0.000930
      3.96315      5.44871      9.84158        -0.001212     -0.019485     -0.014398
      3.95652      5.42556     16.73704        -0.009368      0.017838     -0.017205
     -0.82758      4.04015      1.69155         0.004180      0.006188      0.005583
     -0.83524      4.04206      8.68424         0.002750     -0.000043      0.016260
     -0.84961      4.01961     15.50364         0.004748      0.014652      0.001796
      5.64433      4.27007      5.10625         0.002542      0.007014     -0.003264
      5.65410      4.22478     12.00575         0.008237     -0.006015     -0.001109
      5.62805      4.25357     18.94223         0.006184      0.010505     -0.000457
      1.72424      5.54767      1.68128        -0.011020     -0.000067      0.002503
      1.72295      5.56971      8.59345        -0.009740      0.004336      0.007445
      1.71272      5.52532     15.49273        -0.016238     -0.004668     -0.009940
      3.07369      2.75317      5.15554        -0.014821     -0.005992     -0.002500
      3.03936      2.69597     12.05614        -0.019092     -0.054438      0.014605
      3.07012      2.75695     18.94347        -0.012472      0.002758      0.004939
     -0.84747      7.01321      1.65927         0.002163     -0.011165      0.001340
     -0.85003      7.00337      8.59235         0.033259     -0.011050     -0.014045
     -0.87226      6.98181     15.47102         0.012057     -0.019361     -0.004836
      5.67511      1.31510      5.17508         0.001351     -0.012340      0.000002
      5.64668      1.25402     12.05928         0.022643     -0.005216      0.005864
      5.64453      1.28963     18.95970         0.002378     -0.013403      0.005302
      5.04130      1.05143      1.61933        -0.003343     -0.004257      0.003320
      4.98397      1.06142      8.42389         0.009722      0.001840     -0.010136
      5.02242      1.02036     15.44506         0.004590     -0.008012      0.010833
     -0.23815      7.28170      5.11071        -0.004924     -0.007807      0.009421
     -0.16427      7.19050     12.12361         0.027055     -0.004898     -0.012824
     -0.24401      7.25085     18.92473        -0.002595     -0.006161      0.007347
      6.16414      3.85283      1.62321         0.002465     -0.001394      0.005234
      6.16948      3.84336      8.45505        -0.001102      0.005241     -0.004682
      6.14202      3.85250     15.45714        -0.002451      0.006254      0.019059
     -1.34529      4.43266      5.07699        -0.000770     -0.002412      0.013098
     -1.37361      4.52864     12.10192         0.001417      0.018557     -0.022384
     -1.36508      4.44367     18.92968         0.002969     -0.000017      0.004162
      3.16372      3.42265      1.65609        -0.000884      0.003812      0.007827
      3.11658      3.41822      8.61664        -0.026791     -0.021243      0.023497
      3.14385      3.39420     15.49573        -0.002142     -0.003161      0.026242
      1.62921      4.87305      5.05095        -0.007155     -0.005484      0.009196
      1.52931      4.72668     11.98378        -0.009394     -0.047837     -0.050320
      1.62714      4.87847     18.90938        -0.000811      0.005146      0.001237
      0.01433      0.01497      1.90559        -0.000573     -0.000726     -0.001933
      4.71106      8.15309      8.95634         0.012245      0.033025     -0.133376
      4.76810      8.27563     15.72212        -0.000156      0.001519      0.022538
      0.01445      0.00092      5.37077        -0.005044     -0.007603      0.013956
      9.55458      0.02529     12.10707         0.056130      0.080835     -0.102153
      0.00643      0.01029     19.16759        -0.000184      0.001030     -0.003029
      1.20499      2.08685      1.66982         0.001576     -0.002123      0.003796
      1.11996      1.99924      8.58199         0.002429     -0.016127     -0.015385
      1.19775      2.06155     15.56069         0.005375     -0.013506      0.016538
      3.58280      6.21385      5.09071        -0.003039     -0.008487      0.002149
      3.50134      6.02996     12.05267         0.007182     -0.005457     -0.010144
      3.58419      6.20962     18.95352         0.002276     -0.001793     -0.000007
      7.17289      0.01674      1.65866        -0.000757      0.000597      0.000826
      7.11000      0.02032      8.53466        -0.001557     -0.003092     -0.020557
      7.16340      0.00337     15.52569         0.006969      0.003780      0.005309
      2.39497      0.01845      5.08790        -0.003451     -0.002443      0.003400
      2.64172     -0.01148     12.04017         0.008935      0.006565      0.001685
      2.40009      0.00681     18.95733         0.001013     -0.000015      0.004313
     -3.56976      6.21506      1.64686        -0.001956     -0.001722      0.001370
     -3.48114      6.19684      8.48884        -0.042817     -0.008142     -0.010314
      5.96297      6.21323     15.50877        -0.005399      0.005157     -0.001167
     -1.18406      2.06964      5.10505        -0.006425     -0.005757      0.005244
      8.04736      2.28567     12.06290        -0.060495      0.015228      0.003317
     -1.19157      2.08256     18.96687        -0.002178      0.000462      0.005962
      0.03455      5.50519      6.82520        -0.000712     -0.009675      0.004172
      0.01917      5.47251     13.83185         0.003361     -0.015177     -0.007883
      0.01832      5.52071     20.68715         0.000264     -0.003167      0.004016
      4.74567      2.85573      6.79253        -0.011389      0.004163     -0.001693
      4.74180      2.77192     13.78562        -0.006425     -0.002614      0.016032
      4.77403      2.78268     20.66137        -0.000927      0.001310      0.003849
      4.80127      2.75948      3.38182         0.000032     -0.004825      0.002075
      4.76401      2.72535     10.25533        -0.007545     -0.008870     -0.001578
      4.79007      2.75143     17.25128         0.003094     -0.006573      0.009560
      0.00135      5.56204      3.36124        -0.003228     -0.000256      0.005489
     -0.00148      5.58041     10.28333        -0.003653      0.009888     -0.006456
     -0.01075      5.52767     17.23458        -0.000536      0.000922      0.001993
      3.68788      0.27124      1.65756        -0.000985      0.014225      0.000842
      3.65332      0.25645      8.56636         0.021946      0.015299     -0.006840
      3.66872      0.24198     15.48451         0.004604      0.015795      0.008020
      1.12012      8.05228      5.13812        -0.000830      0.009209     -0.005957
      1.17186      8.00317     12.05990         0.026056      0.003889      0.010982
      1.10948      8.03080     18.95404        -0.000730      0.016529      0.003608
      7.51548      3.06962      1.67309        -0.013541     -0.006529      0.001934
      7.51499      3.06701      8.60046        -0.020866     -0.003599     -0.002257
      7.48612      3.06082     15.51026        -0.029998     -0.009470      0.014881
     -2.68929      5.22676      5.09338        -0.018647     -0.011093     -0.003258
     -2.75127      5.27513     12.02714        -0.012332      0.008865      0.005361
     -2.71720      5.22657     18.94401        -0.018066     -0.010243      0.000979
      3.16814      4.98513      1.67181         0.011417     -0.009520      0.001255
      3.15544      4.98078      8.58601         0.010131     -0.006405      0.024304
      3.15411      4.95571     15.50145         0.018575     -0.016677      0.006579
      1.62547      3.31213      5.13693         0.007035     -0.013745      0.001188
      1.56017      3.16308     12.06298        -0.006355     -0.063547      0.012001
      1.62467      3.31691     18.95275         0.017175     -0.008252      0.006287
     -4.77434      8.24030      6.34863        -0.011735     -0.012252      0.006567
      0.16859      0.43476     12.98516         0.015009      0.116164     -0.019871
      0.00815      0.00761     20.14658        -0.000283     -0.002284      0.000895
      0.01114      0.00582      2.88384        -0.002562     -0.003257      0.000569
      0.25699      0.67856     11.39829         0.024424      0.138598      0.009194
      4.77132      8.27008     16.70175        -0.003586     -0.005098      0.014008
      4.43067      7.50684      9.63906         0.071153      0.194546      0.035024
 -----------------------------------------------------------------------------------
    total drift:                               -0.003066     -0.002275     -0.002530


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.46299382 eV

  energy  without entropy=     -941.46299382  energy(sigma->0) =     -941.46299382
 
 d Force = 0.1134563E-01[ 0.109E-01, 0.118E-01]  d Energy = 0.1134769E-01-0.206E-05
 d Force =-0.7514519E-01[-0.873E-01,-0.630E-01]  d Ewald  =-0.7513103E-01-0.142E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79927     -4.57192     -0.34955
     -4.57192    -51.57896     -0.78566
     -0.34955     -0.78566    -49.46611
  FORCES: max atom, RMS     0.210089    0.037824
  FORCE total and by dimension    0.436203    0.194546
  Stress total and by dimension   86.786741   51.578965
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.918E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4679
 eigenvalue spectrum of G is  0.2774  2.6584


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61467.05 KBytes
  max/ min on nodes  :       5756.48       4785.88

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.90: real time   12.96


----------------------------------------- Iteration   43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.66: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  4284
 total energy-change (2. order) :-0.2650718E-02  (-0.1540430E-01)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8771640 magnetization 

 Broyden mixing:
  rms(total) = 0.12575E-01    rms(broyden)= 0.12531E-01
  rms(prec ) = 0.12724E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.44417400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80738670
  PAW double counting   =    101755.90066463  -101752.25521584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98317181
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46564489 eV

  energy without entropy =     -941.46564489  energy(sigma->0) =     -941.46564489


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3556623E-03  (-0.4166793E-03)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8772194 magnetization 

 Broyden mixing:
  rms(total) = 0.49027E-02    rms(broyden)= 0.48902E-02
  rms(prec ) = 0.51538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0553
  1.0553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.44764454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80740886
  PAW double counting   =    101756.14209868  -101752.49603253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98069646
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46600056 eV

  energy without entropy =     -941.46600056  energy(sigma->0) =     -941.46600056


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4767
 total energy-change (2. order) : 0.4933702E-04  (-0.1299468E-04)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8771965 magnetization 

 Broyden mixing:
  rms(total) = 0.27397E-02    rms(broyden)= 0.27379E-02
  rms(prec ) = 0.28931E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5819
  1.0018  2.1621

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.45507839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80776652
  PAW double counting   =    101756.22002030  -101752.57341658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97410850
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46595122 eV

  energy without entropy =     -941.46595122  energy(sigma->0) =     -941.46595122


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4137
 total energy-change (2. order) : 0.1049138E-04  (-0.9693924E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8771653 magnetization 

 Broyden mixing:
  rms(total) = 0.75614E-03    rms(broyden)= 0.75458E-03
  rms(prec ) = 0.81203E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4204
  2.1145  1.0733  1.0733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.46268366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80808382
  PAW double counting   =    101756.28136522  -101752.63395865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96761289
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46594073 eV

  energy without entropy =     -941.46594073  energy(sigma->0) =     -941.46594073


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.2193992E-05  (-0.8537496E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8771620 magnetization 

 Broyden mixing:
  rms(total) = 0.33429E-03    rms(broyden)= 0.33397E-03
  rms(prec ) = 0.35532E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3878
  2.3488  0.9697  1.1164  1.1164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.46264422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80806901
  PAW double counting   =    101756.26054087  -101752.61306894
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96770068
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46593853 eV

  energy without entropy =     -941.46593853  energy(sigma->0) =     -941.46593853


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.83

 eigenvalue-minimisations  :  2500
 total energy-change (2. order) : 0.2820161E-07  (-0.9943452E-07)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8771620 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.55953504
  -Hartree energ DENC   =    -17300.46318145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.80809810
  PAW double counting   =    101756.24810673  -101752.60053336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96729395
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.46593851 eV

  energy without entropy =     -941.46593851  energy(sigma->0) =     -941.46593851


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2428       2 -71.5817       3 -71.5890       4 -71.3399       5 -71.8157
       6 -71.2525       7 -71.2294       8 -71.5628       9 -71.6407      10 -71.3657
      11 -71.7250      12 -71.2541      13 -71.2452      14 -71.5027      15 -71.6268
      16 -71.3127      17 -71.8069      18 -71.2499      19 -71.2977      20 -71.8143
      21 -71.3326      22 -71.2200      23 -71.6285      24 -71.4619      25 -71.3281
      26 -71.7481      27 -71.3252      28 -71.2087      29 -71.6810      30 -71.4796
      31 -71.2868      32 -71.9628      33 -71.3492      34 -71.2186      35 -71.6572
      36 -71.4757      37 -71.4507      38 -71.8096      39 -71.7725      40 -71.5757
      41 -72.0570      42 -71.5268      43 -71.4556      44 -71.7279      45 -71.7905
      46 -71.5778      47 -72.0092      48 -71.5324      49 -71.4609      50 -71.8115
      51 -71.7509      52 -71.5435      53 -72.1223      54 -71.5258      55 -71.4382
      56 -71.8057      57 -71.7224      58 -71.5193      59 -72.1674      60 -71.5008
      61 -71.4265      62 -71.7964      63 -71.7361      64 -71.5341      65 -72.0786
      66 -71.4996      67 -71.4370      68 -71.7178      69 -71.7502      70 -71.5301
      71 -72.1204      72 -71.5039      73 -70.9074      74 -71.1792      75 -71.1783
      76 -71.0214      77 -74.4881      78 -70.9687      79 -44.3217      80 -44.8862
      81 -44.5068      82 -44.4265      83 -45.1970      84 -44.3919      85 -44.3169
      86 -44.6053      87 -44.5683      88 -44.4360      89 -45.0188      90 -44.3790
      91 -44.3099      92 -44.6859      93 -44.5821      94 -44.4317      95 -45.1070
      96 -44.3731      97 -44.8749      98 -45.0148      99 -44.6512     100 -44.6918
     101 -45.0243     102 -44.5740     103 -44.6994     104 -45.1248     105 -44.8055
     106 -44.5826     107 -45.0032     108 -44.7259     109 -86.2747     110 -86.6378
     111 -86.5654     112 -86.3616     113 -86.8984     114 -86.3383     115 -86.2671
     116 -86.6430     117 -86.5863     118 -86.3810     119 -86.8282     120 -86.3369
     121 -86.2747     122 -86.5937     123 -86.5909     124 -86.3666     125 -86.9181
     126 -86.3429     127 -35.7396     128 -38.1094     129 -35.6774     130 -35.6335
     131 -37.8124     132 -35.8730     133 -35.9749
 
 
 
 E-fermi :   2.2823     XC(G=0): -10.0046     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3181      2.00000
      2     -36.2545      2.00000
      3     -36.2320      2.00000
      4     -36.1649      2.00000
      5     -36.1417      2.00000
      6     -36.1405      2.00000
      7     -36.1238      2.00000
      8     -35.9931      2.00000
      9     -35.9803      2.00000
     10     -35.9175      2.00000
     11     -35.8449      2.00000
     12     -35.8242      2.00000
     13     -35.8117      2.00000
     14     -35.8043      2.00000
     15     -35.7629      2.00000
     16     -35.7353      2.00000
     17     -35.7070      2.00000
     18     -35.7019      2.00000
     19     -35.6953      2.00000
     20     -35.6926      2.00000
     21     -35.6405      2.00000
     22     -35.5589      2.00000
     23     -35.5540      2.00000
     24     -35.5502      2.00000
     25     -35.5161      2.00000
     26     -35.5039      2.00000
     27     -35.4982      2.00000
     28     -35.4451      2.00000
     29     -35.4407      2.00000
     30     -35.4347      2.00000
     31     -19.2081      2.00000
     32     -18.6417      2.00000
     33     -18.5598      2.00000
     34     -18.4959      2.00000
     35     -18.3598      2.00000
     36     -18.3378      2.00000
     37     -18.3147      2.00000
     38     -18.2736      2.00000
     39     -18.2328      2.00000
     40     -18.2138      2.00000
     41     -18.1038      2.00000
     42     -18.0743      2.00000
     43     -18.0480      2.00000
     44     -18.0359      2.00000
     45     -18.0141      2.00000
     46     -18.0118      2.00000
     47     -17.9676      2.00000
     48     -17.8889      2.00000
     49     -17.8835      2.00000
     50     -17.6774      2.00000
     51     -17.5912      2.00000
     52     -17.5284      2.00000
     53     -17.5038      2.00000
     54     -17.4896      2.00000
     55     -17.4377      2.00000
     56     -17.4179      2.00000
     57     -17.3828      2.00000
     58     -17.3682      2.00000
     59     -17.3593      2.00000
     60     -17.3424      2.00000
     61     -17.3000      2.00000
     62     -17.2952      2.00000
     63     -17.2872      2.00000
     64     -17.2727      2.00000
     65     -17.2536      2.00000
     66     -17.2258      2.00000
     67     -17.2003      2.00000
     68     -17.1944      2.00000
     69     -17.1867      2.00000
     70     -17.1615      2.00000
     71     -17.1519      2.00000
     72     -17.1386      2.00000
     73     -17.1221      2.00000
     74     -17.1172      2.00000
     75     -17.0836      2.00000
     76     -17.0716      2.00000
     77     -17.0670      2.00000
     78     -17.0635      2.00000
     79     -17.0519      2.00000
     80     -17.0465      2.00000
     81     -17.0328      2.00000
     82     -17.0313      2.00000
     83     -17.0210      2.00000
     84     -16.9986      2.00000
     85     -16.9845      2.00000
     86     -16.9711      2.00000
     87     -16.9683      2.00000
     88     -16.9476      2.00000
     89     -16.9462      2.00000
     90     -16.9429      2.00000
     91     -16.9372      2.00000
     92     -16.9186      2.00000
     93     -16.9084      2.00000
     94     -16.8990      2.00000
     95     -16.8775      2.00000
     96     -16.8702      2.00000
     97     -16.8660      2.00000
     98     -16.8559      2.00000
     99     -16.8533      2.00000
    100     -16.8460      2.00000
    101     -16.8297      2.00000
    102     -16.8235      2.00000
    103     -16.8172      2.00000
    104     -16.8032      2.00000
    105     -16.7919      2.00000
    106     -16.7809      2.00000
    107     -16.7682      2.00000
    108     -16.7654      2.00000
    109     -16.7602      2.00000
    110     -16.7520      2.00000
    111     -16.7356      2.00000
    112     -16.7237      2.00000
    113     -16.7013      2.00000
    114     -16.6966      2.00000
    115     -16.6934      2.00000
    116     -16.6840      2.00000
    117     -16.6792      2.00000
    118     -16.6756      2.00000
    119     -16.6620      2.00000
    120     -16.6606      2.00000
    121     -16.6400      2.00000
    122     -16.6296      2.00000
    123     -16.6026      2.00000
    124     -16.5998      2.00000
    125     -16.5857      2.00000
    126     -16.5781      2.00000
    127     -16.5664      2.00000
    128     -16.5638      2.00000
    129     -16.5502      2.00000
    130     -16.5461      2.00000
    131     -16.5411      2.00000
    132     -16.4803      2.00000
    133     -16.4732      2.00000
    134     -16.4527      2.00000
    135     -16.4322      2.00000
    136     -16.4294      2.00000
    137     -16.4061      2.00000
    138     -16.3536      2.00000
    139     -16.3478      2.00000
    140     -15.7501      2.00000
    141     -15.6828      2.00000
    142     -15.6732      2.00000
    143     -15.6476      2.00000
    144     -15.5604      2.00000
    145     -15.5041      2.00000
    146     -15.4704      2.00000
    147     -15.4444      2.00000
    148     -15.4190      2.00000
    149     -15.3965      2.00000
    150     -15.3852      2.00000
    151     -15.3646      2.00000
    152     -15.3603      2.00000
    153     -15.3560      2.00000
    154     -15.3427      2.00000
    155     -15.3116      2.00000
    156     -15.2942      2.00000
    157     -15.2794      2.00000
    158     -15.2465      2.00000
    159     -15.2356      2.00000
    160     -15.2039      2.00000
    161     -15.1972      2.00000
    162     -15.1888      2.00000
    163     -15.1808      2.00000
    164     -15.1766      2.00000
    165     -15.1690      2.00000
    166     -15.1574      2.00000
    167     -15.1465      2.00000
    168     -15.1334      2.00000
    169     -15.1262      2.00000
    170     -15.0978      2.00000
    171     -15.0929      2.00000
    172     -15.0695      2.00000
    173     -15.0618      2.00000
    174     -15.0596      2.00000
    175     -15.0205      2.00000
    176     -14.9888      2.00000
    177     -14.9716      2.00000
    178     -14.9698      2.00000
    179     -14.9562      2.00000
    180     -14.9517      2.00000
    181     -14.9391      2.00000
    182     -14.9337      2.00000
    183     -14.9331      2.00000
    184     -14.9307      2.00000
    185     -14.8954      2.00000
    186     -14.8581      2.00000
    187     -14.8544      2.00000
    188     -14.8407      2.00000
    189     -14.8361      2.00000
    190     -14.8289      2.00000
    191     -14.7651      2.00000
    192     -14.7627      2.00000
    193     -14.7541      2.00000
    194     -14.7454      2.00000
    195     -14.7281      2.00000
    196     -14.5830      2.00000
    197     -14.5369      2.00000
    198     -14.4560      2.00000
    199      -6.9810      2.00000
    200      -5.5094      2.00000
    201      -5.2619      2.00000
    202      -5.2013      2.00000
    203      -5.1651      2.00000
    204      -5.1123      2.00000
    205      -4.9914      2.00000
    206      -4.9599      2.00000
    207      -4.9426      2.00000
    208      -4.9251      2.00000
    209      -4.9136      2.00000
    210      -4.8164      2.00000
    211      -4.7391      2.00000
    212      -4.7322      2.00000
    213      -4.6792      2.00000
    214      -4.6696      2.00000
    215      -4.6471      2.00000
    216      -4.5940      2.00000
    217      -4.5899      2.00000
    218      -3.6446      2.00000
    219      -3.3420      2.00000
    220      -3.3158      2.00000
    221      -3.2349      2.00000
    222      -3.1570      2.00000
    223      -3.0907      2.00000
    224      -3.0830      2.00000
    225      -3.0678      2.00000
    226      -3.0604      2.00000
    227      -3.0342      2.00000
    228      -2.9987      2.00000
    229      -2.9482      2.00000
    230      -2.9340      2.00000
    231      -2.9097      2.00000
    232      -2.8854      2.00000
    233      -2.8521      2.00000
    234      -2.8481      2.00000
    235      -2.8362      2.00000
    236      -2.8309      2.00000
    237      -2.8187      2.00000
    238      -2.8057      2.00000
    239      -2.7900      2.00000
    240      -2.7813      2.00000
    241      -2.7601      2.00000
    242      -2.7511      2.00000
    243      -2.7287      2.00000
    244      -2.7180      2.00000
    245      -2.6749      2.00000
    246      -2.6629      2.00000
    247      -2.6564      2.00000
    248      -2.6334      2.00000
    249      -2.6280      2.00000
    250      -2.6121      2.00000
    251      -2.6039      2.00000
    252      -2.5732      2.00000
    253      -2.5615      2.00000
    254      -2.5329      2.00000
    255      -2.5302      2.00000
    256      -2.5211      2.00000
    257      -2.4745      2.00000
    258      -2.4631      2.00000
    259      -2.4506      2.00000
    260      -2.4426      2.00000
    261      -2.3702      2.00000
    262      -2.3574      2.00000
    263      -2.3523      2.00000
    264      -2.3485      2.00000
    265      -2.3346      2.00000
    266      -2.3077      2.00000
    267      -2.2951      2.00000
    268      -2.2852      2.00000
    269      -2.2696      2.00000
    270      -2.2049      2.00000
    271      -2.1987      2.00000
    272      -2.1926      2.00000
    273      -2.1690      2.00000
    274      -2.1667      2.00000
    275      -2.1243      2.00000
    276      -1.9735      2.00000
    277      -1.7336      2.00000
    278      -1.6571      2.00000
    279      -1.3404      2.00000
    280      -1.2637      2.00000
    281      -1.0999      2.00000
    282      -1.0788      2.00000
    283      -1.0360      2.00000
    284      -1.0079      2.00000
    285      -0.9247      2.00000
    286      -0.8996      2.00000
    287      -0.8778      2.00000
    288      -0.8540      2.00000
    289      -0.8405      2.00000
    290      -0.8169      2.00000
    291      -0.7579      2.00000
    292      -0.7504      2.00000
    293      -0.7290      2.00000
    294      -0.7026      2.00000
    295      -0.6799      2.00000
    296      -0.6651      2.00000
    297      -0.6390      2.00000
    298      -0.6226      2.00000
    299      -0.6027      2.00000
    300      -0.5891      2.00000
    301      -0.5864      2.00000
    302      -0.5715      2.00000
    303      -0.5350      2.00000
    304      -0.5255      2.00000
    305      -0.5181      2.00000
    306      -0.5072      2.00000
    307      -0.4484      2.00000
    308      -0.4367      2.00000
    309      -0.4176      2.00000
    310      -0.4106      2.00000
    311      -0.4061      2.00000
    312      -0.3991      2.00000
    313      -0.3973      2.00000
    314      -0.3779      2.00000
    315      -0.3633      2.00000
    316      -0.3487      2.00000
    317      -0.3071      2.00000
    318      -0.2929      2.00000
    319      -0.2822      2.00000
    320      -0.2750      2.00000
    321      -0.2502      2.00000
    322      -0.2402      2.00000
    323      -0.2360      2.00000
    324      -0.2318      2.00000
    325      -0.1797      2.00000
    326      -0.1762      2.00000
    327      -0.1454      2.00000
    328      -0.1254      2.00000
    329      -0.1102      2.00000
    330      -0.0989      2.00000
    331      -0.0948      2.00000
    332      -0.0840      2.00000
    333      -0.0674      2.00000
    334      -0.0626      2.00000
    335      -0.0367      2.00000
    336       0.0031      2.00000
    337       0.0054      2.00000
    338       0.0251      2.00000
    339       0.0840      2.00000
    340       0.1057      2.00000
    341       0.1210      2.00000
    342       0.1257      2.00000
    343       0.1417      2.00000
    344       0.1581      2.00000
    345       0.1894      2.00000
    346       0.2101      2.00000
    347       0.2213      2.00000
    348       0.2369      2.00000
    349       0.2594      2.00000
    350       0.2639      2.00000
    351       0.2823      2.00000
    352       0.2876      2.00000
    353       0.3015      2.00000
    354       0.3160      2.00000
    355       0.3699      2.00000
    356       0.3709      2.00000
    357       0.4006      2.00000
    358       0.4065      2.00000
    359       0.4233      2.00000
    360       0.4312      2.00000
    361       0.4437      2.00000
    362       0.4490      2.00000
    363       0.5215      2.00000
    364       0.5238      2.00000
    365       0.5665      2.00000
    366       0.6456      2.00000
    367       0.6487      2.00000
    368       0.7710      2.00000
    369       0.7815      2.00000
    370       0.8576      2.00000
    371       0.8953      2.00000
    372       0.9008      2.00000
    373       0.9439      2.00000
    374       0.9783      2.00000
    375       0.9996      2.00000
    376       1.0172      2.00000
    377       1.0415      2.00000
    378       1.0472      2.00000
    379       1.0707      2.00000
    380       1.0902      2.00000
    381       1.1087      2.00000
    382       1.1214      2.00000
    383       1.1326      2.00000
    384       1.1547      2.00000
    385       1.1668      2.00000
    386       1.1701      2.00000
    387       1.2031      2.00000
    388       1.2204      2.00000
    389       1.2401      2.00000
    390       1.2466      2.00000
    391       1.2543      2.00000
    392       1.2711      2.00000
    393       1.2857      2.00000
    394       1.2924      2.00000
    395       1.3285      2.00000
    396       1.3477      2.00000
    397       1.3654      2.00000
    398       1.3974      2.00000
    399       1.4273      2.00000
    400       1.4383      2.00000
    401       1.4432      2.00000
    402       1.4586      2.00000
    403       1.4677      2.00000
    404       1.4732      2.00000
    405       1.4782      2.00000
    406       1.4970      2.00000
    407       1.5062      2.00000
    408       1.5426      2.00000
    409       1.5587      2.00000
    410       1.5690      2.00000
    411       1.5734      2.00000
    412       1.5870      2.00000
    413       1.5985      2.00000
    414       1.6021      2.00000
    415       1.6480      2.00000
    416       1.6531      2.00000
    417       1.6613      2.00000
    418       1.6900      2.00000
    419       1.7103      2.00000
    420       1.7388      2.00000
    421       1.7512      2.00000
    422       1.7774      2.00000
    423       1.7956      2.00000
    424       1.8190      2.00000
    425       1.8263      2.00000
    426       1.8779      2.00000
    427       1.9090      2.00000
    428       1.9119      2.00000
    429       1.9211      2.00000
    430       1.9874      2.00000
    431       1.9900      2.00000
    432       2.0052      2.00000
    433       6.7946      0.00000
    434       7.5744      0.00000
    435       7.7256      0.00000
    436       8.0813      0.00000
    437       8.1428      0.00000
    438       8.1666      0.00000
    439       8.2099      0.00000
    440       8.4292      0.00000
    441       8.4438      0.00000
    442       8.4753      0.00000
    443       8.5375      0.00000
    444       8.5483      0.00000
    445       8.5525      0.00000
    446       8.5762      0.00000
    447       8.5840      0.00000
    448       8.6103      0.00000
    449       8.6431      0.00000
    450       8.6771      0.00000
    451       8.7078      0.00000
    452       8.7356      0.00000
    453       8.7557      0.00000
    454       8.7657      0.00000
    455       8.8367      0.00000
    456       8.8488      0.00000
    457       8.8686      0.00000
    458       8.9015      0.00000
    459       8.9165      0.00000
    460       8.9334      0.00000
    461       8.9380      0.00000
    462       8.9495      0.00000
    463       8.9575      0.00000
    464       8.9734      0.00000
    465       8.9929      0.00000
    466       9.0085      0.00000
    467       9.0265      0.00000
    468       9.0569      0.00000
    469       9.0883      0.00000
    470       9.1336      0.00000
    471       9.1508      0.00000
    472       9.1600      0.00000
    473       9.1775      0.00000
    474       9.2010      0.00000
    475       9.2151      0.00000
    476       9.2320      0.00000
    477       9.2558      0.00000
    478       9.2718      0.00000
    479       9.2801      0.00000
    480       9.2918      0.00000
    481       9.2998      0.00000
    482       9.3111      0.00000
    483       9.3208      0.00000
    484       9.3350      0.00000
    485       9.3617      0.00000
    486       9.3748      0.00000
    487       9.4028      0.00000
    488       9.4401      0.00000
    489       9.4424      0.00000
    490       9.4530      0.00000
    491       9.4594      0.00000
    492       9.4781      0.00000
    493       9.4883      0.00000
    494       9.4969      0.00000
    495       9.5100      0.00000
    496       9.5216      0.00000
    497       9.5272      0.00000
    498       9.5453      0.00000
    499       9.5837      0.00000
    500       9.5938      0.00000
    501       9.5980      0.00000
    502       9.6262      0.00000
    503       9.6328      0.00000
    504       9.6446      0.00000
    505       9.6574      0.00000
    506       9.6739      0.00000
    507       9.6778      0.00000
    508       9.7007      0.00000
    509       9.7050      0.00000
    510       9.7323      0.00000
    511       9.7448      0.00000
    512       9.7546      0.00000
    513       9.7657      0.00000
    514       9.7685      0.00000
    515       9.7946      0.00000
    516       9.8050      0.00000
    517       9.8155      0.00000
    518       9.8345      0.00000
    519       9.8466      0.00000
    520       9.8556      0.00000
    521       9.8803      0.00000
    522       9.8904      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3181      2.00000
      2     -36.2545      2.00000
      3     -36.2321      2.00000
      4     -36.1649      2.00000
      5     -36.1417      2.00000
      6     -36.1405      2.00000
      7     -36.1238      2.00000
      8     -35.9931      2.00000
      9     -35.9803      2.00000
     10     -35.9175      2.00000
     11     -35.8449      2.00000
     12     -35.8242      2.00000
     13     -35.8117      2.00000
     14     -35.8043      2.00000
     15     -35.7629      2.00000
     16     -35.7353      2.00000
     17     -35.7070      2.00000
     18     -35.7019      2.00000
     19     -35.6953      2.00000
     20     -35.6926      2.00000
     21     -35.6405      2.00000
     22     -35.5590      2.00000
     23     -35.5540      2.00000
     24     -35.5502      2.00000
     25     -35.5161      2.00000
     26     -35.5039      2.00000
     27     -35.4982      2.00000
     28     -35.4451      2.00000
     29     -35.4407      2.00000
     30     -35.4347      2.00000
     31     -19.2179      2.00000
     32     -18.6680      2.00000
     33     -18.5228      2.00000
     34     -18.4628      2.00000
     35     -18.3881      2.00000
     36     -18.3350      2.00000
     37     -18.3184      2.00000
     38     -18.2693      2.00000
     39     -18.2289      2.00000
     40     -18.1910      2.00000
     41     -18.1190      2.00000
     42     -18.0956      2.00000
     43     -18.0584      2.00000
     44     -18.0367      2.00000
     45     -18.0094      2.00000
     46     -17.9985      2.00000
     47     -17.9748      2.00000
     48     -17.9087      2.00000
     49     -17.8567      2.00000
     50     -17.6349      2.00000
     51     -17.6197      2.00000
     52     -17.5362      2.00000
     53     -17.4840      2.00000
     54     -17.4716      2.00000
     55     -17.4561      2.00000
     56     -17.4351      2.00000
     57     -17.3896      2.00000
     58     -17.3678      2.00000
     59     -17.3322      2.00000
     60     -17.3256      2.00000
     61     -17.3153      2.00000
     62     -17.2997      2.00000
     63     -17.2843      2.00000
     64     -17.2554      2.00000
     65     -17.2384      2.00000
     66     -17.2188      2.00000
     67     -17.2061      2.00000
     68     -17.1895      2.00000
     69     -17.1887      2.00000
     70     -17.1729      2.00000
     71     -17.1638      2.00000
     72     -17.1510      2.00000
     73     -17.1250      2.00000
     74     -17.1050      2.00000
     75     -17.0968      2.00000
     76     -17.0886      2.00000
     77     -17.0766      2.00000
     78     -17.0620      2.00000
     79     -17.0592      2.00000
     80     -17.0435      2.00000
     81     -17.0350      2.00000
     82     -17.0194      2.00000
     83     -17.0187      2.00000
     84     -17.0090      2.00000
     85     -16.9862      2.00000
     86     -16.9771      2.00000
     87     -16.9741      2.00000
     88     -16.9579      2.00000
     89     -16.9512      2.00000
     90     -16.9375      2.00000
     91     -16.9335      2.00000
     92     -16.9226      2.00000
     93     -16.9123      2.00000
     94     -16.8909      2.00000
     95     -16.8875      2.00000
     96     -16.8795      2.00000
     97     -16.8688      2.00000
     98     -16.8566      2.00000
     99     -16.8533      2.00000
    100     -16.8413      2.00000
    101     -16.8253      2.00000
    102     -16.8150      2.00000
    103     -16.8107      2.00000
    104     -16.7988      2.00000
    105     -16.7878      2.00000
    106     -16.7792      2.00000
    107     -16.7678      2.00000
    108     -16.7651      2.00000
    109     -16.7517      2.00000
    110     -16.7422      2.00000
    111     -16.7387      2.00000
    112     -16.7243      2.00000
    113     -16.7182      2.00000
    114     -16.7074      2.00000
    115     -16.7010      2.00000
    116     -16.6981      2.00000
    117     -16.6873      2.00000
    118     -16.6766      2.00000
    119     -16.6616      2.00000
    120     -16.6384      2.00000
    121     -16.6290      2.00000
    122     -16.6212      2.00000
    123     -16.6051      2.00000
    124     -16.5889      2.00000
    125     -16.5882      2.00000
    126     -16.5821      2.00000
    127     -16.5760      2.00000
    128     -16.5606      2.00000
    129     -16.5499      2.00000
    130     -16.5467      2.00000
    131     -16.5355      2.00000
    132     -16.4974      2.00000
    133     -16.4741      2.00000
    134     -16.4479      2.00000
    135     -16.4369      2.00000
    136     -16.4112      2.00000
    137     -16.3981      2.00000
    138     -16.3696      2.00000
    139     -16.3460      2.00000
    140     -15.7570      2.00000
    141     -15.6939      2.00000
    142     -15.6584      2.00000
    143     -15.6217      2.00000
    144     -15.5470      2.00000
    145     -15.4999      2.00000
    146     -15.4804      2.00000
    147     -15.4586      2.00000
    148     -15.4370      2.00000
    149     -15.4068      2.00000
    150     -15.3752      2.00000
    151     -15.3715      2.00000
    152     -15.3603      2.00000
    153     -15.3463      2.00000
    154     -15.3302      2.00000
    155     -15.3093      2.00000
    156     -15.2958      2.00000
    157     -15.2861      2.00000
    158     -15.2463      2.00000
    159     -15.2298      2.00000
    160     -15.2185      2.00000
    161     -15.2102      2.00000
    162     -15.1975      2.00000
    163     -15.1886      2.00000
    164     -15.1800      2.00000
    165     -15.1763      2.00000
    166     -15.1673      2.00000
    167     -15.1485      2.00000
    168     -15.1393      2.00000
    169     -15.1196      2.00000
    170     -15.0961      2.00000
    171     -15.0770      2.00000
    172     -15.0737      2.00000
    173     -15.0545      2.00000
    174     -15.0446      2.00000
    175     -15.0355      2.00000
    176     -15.0157      2.00000
    177     -15.0054      2.00000
    178     -14.9853      2.00000
    179     -14.9769      2.00000
    180     -14.9574      2.00000
    181     -14.9314      2.00000
    182     -14.9195      2.00000
    183     -14.9148      2.00000
    184     -14.8969      2.00000
    185     -14.8859      2.00000
    186     -14.8688      2.00000
    187     -14.8555      2.00000
    188     -14.8448      2.00000
    189     -14.8264      2.00000
    190     -14.7982      2.00000
    191     -14.7743      2.00000
    192     -14.7624      2.00000
    193     -14.7490      2.00000
    194     -14.7268      2.00000
    195     -14.7154      2.00000
    196     -14.5723      2.00000
    197     -14.5255      2.00000
    198     -14.4595      2.00000
    199      -6.9815      2.00000
    200      -5.4282      2.00000
    201      -5.3098      2.00000
    202      -5.2210      2.00000
    203      -5.0976      2.00000
    204      -5.0702      2.00000
    205      -5.0040      2.00000
    206      -4.9774      2.00000
    207      -4.9615      2.00000
    208      -4.9304      2.00000
    209      -4.8828      2.00000
    210      -4.8027      2.00000
    211      -4.7936      2.00000
    212      -4.7503      2.00000
    213      -4.7025      2.00000
    214      -4.6789      2.00000
    215      -4.6617      2.00000
    216      -4.6053      2.00000
    217      -4.5382      2.00000
    218      -3.7737      2.00000
    219      -3.4279      2.00000
    220      -3.3950      2.00000
    221      -3.2739      2.00000
    222      -3.1960      2.00000
    223      -3.1384      2.00000
    224      -3.1118      2.00000
    225      -3.0968      2.00000
    226      -3.0762      2.00000
    227      -3.0542      2.00000
    228      -3.0140      2.00000
    229      -2.9846      2.00000
    230      -2.9638      2.00000
    231      -2.9579      2.00000
    232      -2.9302      2.00000
    233      -2.9286      2.00000
    234      -2.9030      2.00000
    235      -2.8606      2.00000
    236      -2.8101      2.00000
    237      -2.7897      2.00000
    238      -2.7780      2.00000
    239      -2.7739      2.00000
    240      -2.7577      2.00000
    241      -2.7360      2.00000
    242      -2.7302      2.00000
    243      -2.7204      2.00000
    244      -2.7010      2.00000
    245      -2.6851      2.00000
    246      -2.6699      2.00000
    247      -2.6545      2.00000
    248      -2.6346      2.00000
    249      -2.6279      2.00000
    250      -2.5912      2.00000
    251      -2.5895      2.00000
    252      -2.5756      2.00000
    253      -2.5630      2.00000
    254      -2.5386      2.00000
    255      -2.5151      2.00000
    256      -2.4936      2.00000
    257      -2.4826      2.00000
    258      -2.4537      2.00000
    259      -2.4451      2.00000
    260      -2.4010      2.00000
    261      -2.3827      2.00000
    262      -2.3717      2.00000
    263      -2.3439      2.00000
    264      -2.3346      2.00000
    265      -2.2834      2.00000
    266      -2.2691      2.00000
    267      -2.2412      2.00000
    268      -2.2210      2.00000
    269      -2.1998      2.00000
    270      -2.1823      2.00000
    271      -2.1748      2.00000
    272      -2.1447      2.00000
    273      -2.1197      2.00000
    274      -2.0892      2.00000
    275      -2.0486      2.00000
    276      -1.9693      2.00000
    277      -1.7442      2.00000
    278      -1.6516      2.00000
    279      -1.2017      2.00000
    280      -1.1370      2.00000
    281      -1.0798      2.00000
    282      -1.0635      2.00000
    283      -0.9818      2.00000
    284      -0.9769      2.00000
    285      -0.9510      2.00000
    286      -0.8609      2.00000
    287      -0.8423      2.00000
    288      -0.8269      2.00000
    289      -0.7950      2.00000
    290      -0.7782      2.00000
    291      -0.7519      2.00000
    292      -0.7366      2.00000
    293      -0.7230      2.00000
    294      -0.7057      2.00000
    295      -0.6921      2.00000
    296      -0.6728      2.00000
    297      -0.6554      2.00000
    298      -0.6412      2.00000
    299      -0.6126      2.00000
    300      -0.6074      2.00000
    301      -0.5960      2.00000
    302      -0.5635      2.00000
    303      -0.5501      2.00000
    304      -0.5405      2.00000
    305      -0.5053      2.00000
    306      -0.4906      2.00000
    307      -0.4684      2.00000
    308      -0.4583      2.00000
    309      -0.4398      2.00000
    310      -0.4245      2.00000
    311      -0.3943      2.00000
    312      -0.3713      2.00000
    313      -0.3640      2.00000
    314      -0.3582      2.00000
    315      -0.3441      2.00000
    316      -0.3330      2.00000
    317      -0.3049      2.00000
    318      -0.2997      2.00000
    319      -0.2902      2.00000
    320      -0.2840      2.00000
    321      -0.2602      2.00000
    322      -0.2356      2.00000
    323      -0.2259      2.00000
    324      -0.2237      2.00000
    325      -0.2130      2.00000
    326      -0.1963      2.00000
    327      -0.1760      2.00000
    328      -0.1528      2.00000
    329      -0.1479      2.00000
    330      -0.1289      2.00000
    331      -0.1187      2.00000
    332      -0.1106      2.00000
    333      -0.0725      2.00000
    334      -0.0620      2.00000
    335      -0.0466      2.00000
    336      -0.0070      2.00000
    337       0.0118      2.00000
    338       0.0151      2.00000
    339       0.0413      2.00000
    340       0.0465      2.00000
    341       0.0644      2.00000
    342       0.0870      2.00000
    343       0.0967      2.00000
    344       0.1205      2.00000
    345       0.1570      2.00000
    346       0.1726      2.00000
    347       0.2006      2.00000
    348       0.2201      2.00000
    349       0.2325      2.00000
    350       0.2425      2.00000
    351       0.2566      2.00000
    352       0.2815      2.00000
    353       0.3038      2.00000
    354       0.3340      2.00000
    355       0.3458      2.00000
    356       0.3759      2.00000
    357       0.4134      2.00000
    358       0.4250      2.00000
    359       0.4595      2.00000
    360       0.4734      2.00000
    361       0.4883      2.00000
    362       0.5295      2.00000
    363       0.5504      2.00000
    364       0.5637      2.00000
    365       0.6470      2.00000
    366       0.6790      2.00000
    367       0.6973      2.00000
    368       0.7176      2.00000
    369       0.7271      2.00000
    370       0.7935      2.00000
    371       0.8581      2.00000
    372       0.8901      2.00000
    373       0.9397      2.00000
    374       0.9670      2.00000
    375       0.9917      2.00000
    376       1.0280      2.00000
    377       1.0648      2.00000
    378       1.0847      2.00000
    379       1.1014      2.00000
    380       1.1099      2.00000
    381       1.1269      2.00000
    382       1.1522      2.00000
    383       1.1582      2.00000
    384       1.1640      2.00000
    385       1.2103      2.00000
    386       1.2231      2.00000
    387       1.2332      2.00000
    388       1.2510      2.00000
    389       1.2526      2.00000
    390       1.2616      2.00000
    391       1.2864      2.00000
    392       1.2904      2.00000
    393       1.3046      2.00000
    394       1.3156      2.00000
    395       1.3352      2.00000
    396       1.3531      2.00000
    397       1.3663      2.00000
    398       1.3915      2.00000
    399       1.3986      2.00000
    400       1.4165      2.00000
    401       1.4289      2.00000
    402       1.4410      2.00000
    403       1.4569      2.00000
    404       1.4711      2.00000
    405       1.4749      2.00000
    406       1.4892      2.00000
    407       1.4939      2.00000
    408       1.5101      2.00000
    409       1.5141      2.00000
    410       1.5394      2.00000
    411       1.5543      2.00000
    412       1.5694      2.00000
    413       1.5932      2.00000
    414       1.6011      2.00000
    415       1.6170      2.00000
    416       1.6245      2.00000
    417       1.6420      2.00000
    418       1.6531      2.00000
    419       1.6901      2.00000
    420       1.7053      2.00000
    421       1.7174      2.00000
    422       1.7389      2.00000
    423       1.7646      2.00000
    424       1.7788      2.00000
    425       1.7926      2.00000
    426       1.8110      2.00000
    427       1.8345      2.00000
    428       1.8794      2.00000
    429       1.9308      2.00000
    430       1.9615      2.00000
    431       1.9933      2.00000
    432       2.0412      2.00000
    433       7.2051      0.00000
    434       7.9288      0.00000
    435       7.9820      0.00000
    436       8.0758      0.00000
    437       8.1036      0.00000
    438       8.1766      0.00000
    439       8.2464      0.00000
    440       8.3001      0.00000
    441       8.3771      0.00000
    442       8.4574      0.00000
    443       8.4752      0.00000
    444       8.5060      0.00000
    445       8.5439      0.00000
    446       8.5663      0.00000
    447       8.5922      0.00000
    448       8.6031      0.00000
    449       8.6477      0.00000
    450       8.6880      0.00000
    451       8.7048      0.00000
    452       8.7293      0.00000
    453       8.7582      0.00000
    454       8.7989      0.00000
    455       8.8177      0.00000
    456       8.8310      0.00000
    457       8.8604      0.00000
    458       8.8784      0.00000
    459       8.9038      0.00000
    460       8.9086      0.00000
    461       8.9382      0.00000
    462       8.9756      0.00000
    463       8.9981      0.00000
    464       9.0130      0.00000
    465       9.0225      0.00000
    466       9.0320      0.00000
    467       9.0827      0.00000
    468       9.0916      0.00000
    469       9.1125      0.00000
    470       9.1283      0.00000
    471       9.1487      0.00000
    472       9.1670      0.00000
    473       9.1833      0.00000
    474       9.1932      0.00000
    475       9.2016      0.00000
    476       9.2169      0.00000
    477       9.2262      0.00000
    478       9.2583      0.00000
    479       9.2627      0.00000
    480       9.2707      0.00000
    481       9.2911      0.00000
    482       9.3122      0.00000
    483       9.3183      0.00000
    484       9.3352      0.00000
    485       9.3623      0.00000
    486       9.3690      0.00000
    487       9.3855      0.00000
    488       9.3997      0.00000
    489       9.4033      0.00000
    490       9.4102      0.00000
    491       9.4179      0.00000
    492       9.4414      0.00000
    493       9.4594      0.00000
    494       9.4682      0.00000
    495       9.4880      0.00000
    496       9.5173      0.00000
    497       9.5236      0.00000
    498       9.5411      0.00000
    499       9.5469      0.00000
    500       9.5628      0.00000
    501       9.5730      0.00000
    502       9.5938      0.00000
    503       9.6042      0.00000
    504       9.6100      0.00000
    505       9.6153      0.00000
    506       9.6461      0.00000
    507       9.6497      0.00000
    508       9.6711      0.00000
    509       9.6798      0.00000
    510       9.6891      0.00000
    511       9.6954      0.00000
    512       9.7111      0.00000
    513       9.7244      0.00000
    514       9.7274      0.00000
    515       9.7666      0.00000
    516       9.7763      0.00000
    517       9.8017      0.00000
    518       9.8169      0.00000
    519       9.8254      0.00000
    520       9.8337      0.00000
    521       9.8477      0.00000
    522       9.8820      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3181      2.00000
      2     -36.2545      2.00000
      3     -36.2320      2.00000
      4     -36.1649      2.00000
      5     -36.1417      2.00000
      6     -36.1405      2.00000
      7     -36.1238      2.00000
      8     -35.9931      2.00000
      9     -35.9803      2.00000
     10     -35.9175      2.00000
     11     -35.8449      2.00000
     12     -35.8242      2.00000
     13     -35.8117      2.00000
     14     -35.8043      2.00000
     15     -35.7629      2.00000
     16     -35.7353      2.00000
     17     -35.7070      2.00000
     18     -35.7019      2.00000
     19     -35.6953      2.00000
     20     -35.6926      2.00000
     21     -35.6405      2.00000
     22     -35.5590      2.00000
     23     -35.5540      2.00000
     24     -35.5502      2.00000
     25     -35.5161      2.00000
     26     -35.5039      2.00000
     27     -35.4982      2.00000
     28     -35.4451      2.00000
     29     -35.4407      2.00000
     30     -35.4347      2.00000
     31     -19.2169      2.00000
     32     -18.6609      2.00000
     33     -18.5530      2.00000
     34     -18.4430      2.00000
     35     -18.3754      2.00000
     36     -18.3420      2.00000
     37     -18.3360      2.00000
     38     -18.2538      2.00000
     39     -18.2303      2.00000
     40     -18.1926      2.00000
     41     -18.1266      2.00000
     42     -18.0958      2.00000
     43     -18.0496      2.00000
     44     -18.0303      2.00000
     45     -18.0107      2.00000
     46     -17.9950      2.00000
     47     -17.9783      2.00000
     48     -17.9201      2.00000
     49     -17.8518      2.00000
     50     -17.6246      2.00000
     51     -17.6121      2.00000
     52     -17.5470      2.00000
     53     -17.4790      2.00000
     54     -17.4674      2.00000
     55     -17.4448      2.00000
     56     -17.4335      2.00000
     57     -17.3922      2.00000
     58     -17.3841      2.00000
     59     -17.3433      2.00000
     60     -17.3243      2.00000
     61     -17.3156      2.00000
     62     -17.3060      2.00000
     63     -17.2698      2.00000
     64     -17.2551      2.00000
     65     -17.2448      2.00000
     66     -17.2228      2.00000
     67     -17.2040      2.00000
     68     -17.1997      2.00000
     69     -17.1905      2.00000
     70     -17.1827      2.00000
     71     -17.1683      2.00000
     72     -17.1343      2.00000
     73     -17.1175      2.00000
     74     -17.0998      2.00000
     75     -17.0910      2.00000
     76     -17.0824      2.00000
     77     -17.0762      2.00000
     78     -17.0666      2.00000
     79     -17.0588      2.00000
     80     -17.0491      2.00000
     81     -17.0382      2.00000
     82     -17.0209      2.00000
     83     -17.0105      2.00000
     84     -17.0068      2.00000
     85     -16.9887      2.00000
     86     -16.9805      2.00000
     87     -16.9766      2.00000
     88     -16.9678      2.00000
     89     -16.9543      2.00000
     90     -16.9516      2.00000
     91     -16.9356      2.00000
     92     -16.9264      2.00000
     93     -16.9007      2.00000
     94     -16.8844      2.00000
     95     -16.8802      2.00000
     96     -16.8772      2.00000
     97     -16.8658      2.00000
     98     -16.8569      2.00000
     99     -16.8456      2.00000
    100     -16.8369      2.00000
    101     -16.8268      2.00000
    102     -16.8155      2.00000
    103     -16.8035      2.00000
    104     -16.8001      2.00000
    105     -16.7902      2.00000
    106     -16.7831      2.00000
    107     -16.7775      2.00000
    108     -16.7622      2.00000
    109     -16.7562      2.00000
    110     -16.7526      2.00000
    111     -16.7429      2.00000
    112     -16.7336      2.00000
    113     -16.7137      2.00000
    114     -16.7053      2.00000
    115     -16.7026      2.00000
    116     -16.6981      2.00000
    117     -16.6860      2.00000
    118     -16.6679      2.00000
    119     -16.6596      2.00000
    120     -16.6365      2.00000
    121     -16.6271      2.00000
    122     -16.6214      2.00000
    123     -16.6047      2.00000
    124     -16.5916      2.00000
    125     -16.5846      2.00000
    126     -16.5802      2.00000
    127     -16.5743      2.00000
    128     -16.5595      2.00000
    129     -16.5517      2.00000
    130     -16.5459      2.00000
    131     -16.5334      2.00000
    132     -16.4974      2.00000
    133     -16.4751      2.00000
    134     -16.4508      2.00000
    135     -16.4378      2.00000
    136     -16.4075      2.00000
    137     -16.3982      2.00000
    138     -16.3737      2.00000
    139     -16.3433      2.00000
    140     -15.7401      2.00000
    141     -15.6958      2.00000
    142     -15.6426      2.00000
    143     -15.6318      2.00000
    144     -15.5490      2.00000
    145     -15.5053      2.00000
    146     -15.4983      2.00000
    147     -15.4559      2.00000
    148     -15.4242      2.00000
    149     -15.4060      2.00000
    150     -15.3856      2.00000
    151     -15.3754      2.00000
    152     -15.3625      2.00000
    153     -15.3480      2.00000
    154     -15.3290      2.00000
    155     -15.3185      2.00000
    156     -15.2908      2.00000
    157     -15.2808      2.00000
    158     -15.2480      2.00000
    159     -15.2374      2.00000
    160     -15.2195      2.00000
    161     -15.2011      2.00000
    162     -15.1951      2.00000
    163     -15.1842      2.00000
    164     -15.1819      2.00000
    165     -15.1762      2.00000
    166     -15.1637      2.00000
    167     -15.1542      2.00000
    168     -15.1392      2.00000
    169     -15.1142      2.00000
    170     -15.1019      2.00000
    171     -15.0870      2.00000
    172     -15.0712      2.00000
    173     -15.0551      2.00000
    174     -15.0459      2.00000
    175     -15.0314      2.00000
    176     -15.0082      2.00000
    177     -14.9981      2.00000
    178     -14.9884      2.00000
    179     -14.9741      2.00000
    180     -14.9553      2.00000
    181     -14.9348      2.00000
    182     -14.9221      2.00000
    183     -14.9109      2.00000
    184     -14.8988      2.00000
    185     -14.8919      2.00000
    186     -14.8668      2.00000
    187     -14.8557      2.00000
    188     -14.8418      2.00000
    189     -14.8321      2.00000
    190     -14.7930      2.00000
    191     -14.7714      2.00000
    192     -14.7638      2.00000
    193     -14.7527      2.00000
    194     -14.7267      2.00000
    195     -14.7152      2.00000
    196     -14.5730      2.00000
    197     -14.5252      2.00000
    198     -14.4595      2.00000
    199      -6.9813      2.00000
    200      -5.4048      2.00000
    201      -5.2974      2.00000
    202      -5.2667      2.00000
    203      -5.1051      2.00000
    204      -5.0632      2.00000
    205      -5.0075      2.00000
    206      -4.9644      2.00000
    207      -4.9522      2.00000
    208      -4.9370      2.00000
    209      -4.8853      2.00000
    210      -4.8020      2.00000
    211      -4.7928      2.00000
    212      -4.7483      2.00000
    213      -4.6991      2.00000
    214      -4.6771      2.00000
    215      -4.6646      2.00000
    216      -4.6080      2.00000
    217      -4.5386      2.00000
    218      -3.6991      2.00000
    219      -3.4967      2.00000
    220      -3.3828      2.00000
    221      -3.2692      2.00000
    222      -3.2405      2.00000
    223      -3.1413      2.00000
    224      -3.1262      2.00000
    225      -3.0941      2.00000
    226      -3.0668      2.00000
    227      -3.0450      2.00000
    228      -3.0131      2.00000
    229      -2.9900      2.00000
    230      -2.9732      2.00000
    231      -2.9678      2.00000
    232      -2.9603      2.00000
    233      -2.9116      2.00000
    234      -2.8931      2.00000
    235      -2.8766      2.00000
    236      -2.8036      2.00000
    237      -2.7983      2.00000
    238      -2.7860      2.00000
    239      -2.7525      2.00000
    240      -2.7425      2.00000
    241      -2.7272      2.00000
    242      -2.7202      2.00000
    243      -2.7142      2.00000
    244      -2.7016      2.00000
    245      -2.6944      2.00000
    246      -2.6817      2.00000
    247      -2.6605      2.00000
    248      -2.6467      2.00000
    249      -2.6198      2.00000
    250      -2.6046      2.00000
    251      -2.5929      2.00000
    252      -2.5595      2.00000
    253      -2.5496      2.00000
    254      -2.5452      2.00000
    255      -2.5157      2.00000
    256      -2.4971      2.00000
    257      -2.4775      2.00000
    258      -2.4520      2.00000
    259      -2.4422      2.00000
    260      -2.3953      2.00000
    261      -2.3896      2.00000
    262      -2.3764      2.00000
    263      -2.3386      2.00000
    264      -2.3326      2.00000
    265      -2.2956      2.00000
    266      -2.2717      2.00000
    267      -2.2279      2.00000
    268      -2.2156      2.00000
    269      -2.1945      2.00000
    270      -2.1808      2.00000
    271      -2.1639      2.00000
    272      -2.1382      2.00000
    273      -2.1209      2.00000
    274      -2.0907      2.00000
    275      -2.0488      2.00000
    276      -1.9693      2.00000
    277      -1.7252      2.00000
    278      -1.6512      2.00000
    279      -1.1977      2.00000
    280      -1.1506      2.00000
    281      -1.0861      2.00000
    282      -1.0670      2.00000
    283      -0.9938      2.00000
    284      -0.9550      2.00000
    285      -0.9349      2.00000
    286      -0.8937      2.00000
    287      -0.8516      2.00000
    288      -0.8240      2.00000
    289      -0.7959      2.00000
    290      -0.7784      2.00000
    291      -0.7467      2.00000
    292      -0.7287      2.00000
    293      -0.7210      2.00000
    294      -0.7118      2.00000
    295      -0.6834      2.00000
    296      -0.6640      2.00000
    297      -0.6494      2.00000
    298      -0.6411      2.00000
    299      -0.6278      2.00000
    300      -0.6148      2.00000
    301      -0.5868      2.00000
    302      -0.5623      2.00000
    303      -0.5403      2.00000
    304      -0.5354      2.00000
    305      -0.5330      2.00000
    306      -0.4885      2.00000
    307      -0.4760      2.00000
    308      -0.4595      2.00000
    309      -0.4466      2.00000
    310      -0.4272      2.00000
    311      -0.3931      2.00000
    312      -0.3899      2.00000
    313      -0.3715      2.00000
    314      -0.3567      2.00000
    315      -0.3391      2.00000
    316      -0.3203      2.00000
    317      -0.3106      2.00000
    318      -0.2962      2.00000
    319      -0.2874      2.00000
    320      -0.2683      2.00000
    321      -0.2629      2.00000
    322      -0.2355      2.00000
    323      -0.2320      2.00000
    324      -0.2243      2.00000
    325      -0.2080      2.00000
    326      -0.2019      2.00000
    327      -0.1712      2.00000
    328      -0.1552      2.00000
    329      -0.1425      2.00000
    330      -0.1321      2.00000
    331      -0.1138      2.00000
    332      -0.0989      2.00000
    333      -0.0710      2.00000
    334      -0.0604      2.00000
    335      -0.0290      2.00000
    336      -0.0105      2.00000
    337      -0.0030      2.00000
    338       0.0133      2.00000
    339       0.0354      2.00000
    340       0.0505      2.00000
    341       0.0649      2.00000
    342       0.0749      2.00000
    343       0.0888      2.00000
    344       0.1372      2.00000
    345       0.1636      2.00000
    346       0.1694      2.00000
    347       0.1930      2.00000
    348       0.2138      2.00000
    349       0.2284      2.00000
    350       0.2522      2.00000
    351       0.2547      2.00000
    352       0.2822      2.00000
    353       0.3067      2.00000
    354       0.3334      2.00000
    355       0.3404      2.00000
    356       0.3849      2.00000
    357       0.4062      2.00000
    358       0.4265      2.00000
    359       0.4512      2.00000
    360       0.4801      2.00000
    361       0.4871      2.00000
    362       0.5177      2.00000
    363       0.5514      2.00000
    364       0.5643      2.00000
    365       0.6433      2.00000
    366       0.6785      2.00000
    367       0.6948      2.00000
    368       0.7207      2.00000
    369       0.7289      2.00000
    370       0.7924      2.00000
    371       0.8773      2.00000
    372       0.9136      2.00000
    373       0.9446      2.00000
    374       0.9677      2.00000
    375       1.0090      2.00000
    376       1.0323      2.00000
    377       1.0605      2.00000
    378       1.0830      2.00000
    379       1.0910      2.00000
    380       1.1035      2.00000
    381       1.1115      2.00000
    382       1.1445      2.00000
    383       1.1651      2.00000
    384       1.1920      2.00000
    385       1.1975      2.00000
    386       1.2061      2.00000
    387       1.2370      2.00000
    388       1.2417      2.00000
    389       1.2540      2.00000
    390       1.2619      2.00000
    391       1.2755      2.00000
    392       1.2930      2.00000
    393       1.3108      2.00000
    394       1.3310      2.00000
    395       1.3468      2.00000
    396       1.3513      2.00000
    397       1.3675      2.00000
    398       1.3830      2.00000
    399       1.4047      2.00000
    400       1.4185      2.00000
    401       1.4344      2.00000
    402       1.4414      2.00000
    403       1.4451      2.00000
    404       1.4614      2.00000
    405       1.4715      2.00000
    406       1.4889      2.00000
    407       1.4950      2.00000
    408       1.5008      2.00000
    409       1.5151      2.00000
    410       1.5242      2.00000
    411       1.5556      2.00000
    412       1.5762      2.00000
    413       1.5901      2.00000
    414       1.6086      2.00000
    415       1.6157      2.00000
    416       1.6208      2.00000
    417       1.6379      2.00000
    418       1.6687      2.00000
    419       1.6871      2.00000
    420       1.7091      2.00000
    421       1.7224      2.00000
    422       1.7393      2.00000
    423       1.7558      2.00000
    424       1.7832      2.00000
    425       1.8010      2.00000
    426       1.8118      2.00000
    427       1.8327      2.00000
    428       1.8789      2.00000
    429       1.9296      2.00000
    430       1.9625      2.00000
    431       1.9938      2.00000
    432       2.0398      2.00000
    433       7.2137      0.00000
    434       7.8709      0.00000
    435       7.9955      0.00000
    436       8.0885      0.00000
    437       8.1129      0.00000
    438       8.1452      0.00000
    439       8.2851      0.00000
    440       8.2925      0.00000
    441       8.3821      0.00000
    442       8.4582      0.00000
    443       8.4662      0.00000
    444       8.4922      0.00000
    445       8.5207      0.00000
    446       8.5740      0.00000
    447       8.6180      0.00000
    448       8.6227      0.00000
    449       8.6600      0.00000
    450       8.6861      0.00000
    451       8.7345      0.00000
    452       8.7493      0.00000
    453       8.7621      0.00000
    454       8.7875      0.00000
    455       8.8175      0.00000
    456       8.8376      0.00000
    457       8.8706      0.00000
    458       8.8871      0.00000
    459       8.9121      0.00000
    460       8.9254      0.00000
    461       8.9358      0.00000
    462       8.9594      0.00000
    463       8.9812      0.00000
    464       9.0122      0.00000
    465       9.0234      0.00000
    466       9.0322      0.00000
    467       9.0591      0.00000
    468       9.0936      0.00000
    469       9.1038      0.00000
    470       9.1349      0.00000
    471       9.1415      0.00000
    472       9.1524      0.00000
    473       9.1649      0.00000
    474       9.1869      0.00000
    475       9.1917      0.00000
    476       9.2103      0.00000
    477       9.2230      0.00000
    478       9.2354      0.00000
    479       9.2649      0.00000
    480       9.2766      0.00000
    481       9.2972      0.00000
    482       9.3067      0.00000
    483       9.3242      0.00000
    484       9.3470      0.00000
    485       9.3500      0.00000
    486       9.3556      0.00000
    487       9.3707      0.00000
    488       9.3809      0.00000
    489       9.4048      0.00000
    490       9.4209      0.00000
    491       9.4318      0.00000
    492       9.4420      0.00000
    493       9.4600      0.00000
    494       9.4839      0.00000
    495       9.5045      0.00000
    496       9.5220      0.00000
    497       9.5272      0.00000
    498       9.5369      0.00000
    499       9.5440      0.00000
    500       9.5564      0.00000
    501       9.5757      0.00000
    502       9.5872      0.00000
    503       9.5992      0.00000
    504       9.6074      0.00000
    505       9.6216      0.00000
    506       9.6347      0.00000
    507       9.6498      0.00000
    508       9.6648      0.00000
    509       9.6728      0.00000
    510       9.6884      0.00000
    511       9.6914      0.00000
    512       9.7175      0.00000
    513       9.7331      0.00000
    514       9.7422      0.00000
    515       9.7438      0.00000
    516       9.7707      0.00000
    517       9.8133      0.00000
    518       9.8174      0.00000
    519       9.8322      0.00000
    520       9.8403      0.00000
    521       9.8608      0.00000
    522       9.8690      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3181      2.00000
      2     -36.2545      2.00000
      3     -36.2320      2.00000
      4     -36.1649      2.00000
      5     -36.1417      2.00000
      6     -36.1405      2.00000
      7     -36.1238      2.00000
      8     -35.9931      2.00000
      9     -35.9803      2.00000
     10     -35.9175      2.00000
     11     -35.8449      2.00000
     12     -35.8242      2.00000
     13     -35.8117      2.00000
     14     -35.8043      2.00000
     15     -35.7629      2.00000
     16     -35.7353      2.00000
     17     -35.7070      2.00000
     18     -35.7019      2.00000
     19     -35.6953      2.00000
     20     -35.6926      2.00000
     21     -35.6405      2.00000
     22     -35.5590      2.00000
     23     -35.5540      2.00000
     24     -35.5502      2.00000
     25     -35.5161      2.00000
     26     -35.5039      2.00000
     27     -35.4982      2.00000
     28     -35.4451      2.00000
     29     -35.4407      2.00000
     30     -35.4347      2.00000
     31     -19.2147      2.00000
     32     -18.6534      2.00000
     33     -18.5609      2.00000
     34     -18.4459      2.00000
     35     -18.3923      2.00000
     36     -18.3447      2.00000
     37     -18.3014      2.00000
     38     -18.2756      2.00000
     39     -18.2152      2.00000
     40     -18.2065      2.00000
     41     -18.1302      2.00000
     42     -18.0943      2.00000
     43     -18.0381      2.00000
     44     -18.0322      2.00000
     45     -18.0161      2.00000
     46     -18.0042      2.00000
     47     -17.9798      2.00000
     48     -17.9153      2.00000
     49     -17.8520      2.00000
     50     -17.6458      2.00000
     51     -17.5877      2.00000
     52     -17.5055      2.00000
     53     -17.4757      2.00000
     54     -17.4741      2.00000
     55     -17.4551      2.00000
     56     -17.4468      2.00000
     57     -17.3906      2.00000
     58     -17.3741      2.00000
     59     -17.3476      2.00000
     60     -17.3281      2.00000
     61     -17.3216      2.00000
     62     -17.3020      2.00000
     63     -17.2869      2.00000
     64     -17.2504      2.00000
     65     -17.2313      2.00000
     66     -17.2171      2.00000
     67     -17.2086      2.00000
     68     -17.1953      2.00000
     69     -17.1869      2.00000
     70     -17.1717      2.00000
     71     -17.1653      2.00000
     72     -17.1556      2.00000
     73     -17.1301      2.00000
     74     -17.1241      2.00000
     75     -17.1003      2.00000
     76     -17.0897      2.00000
     77     -17.0706      2.00000
     78     -17.0585      2.00000
     79     -17.0558      2.00000
     80     -17.0388      2.00000
     81     -17.0295      2.00000
     82     -17.0185      2.00000
     83     -17.0148      2.00000
     84     -16.9930      2.00000
     85     -16.9853      2.00000
     86     -16.9758      2.00000
     87     -16.9728      2.00000
     88     -16.9674      2.00000
     89     -16.9487      2.00000
     90     -16.9460      2.00000
     91     -16.9355      2.00000
     92     -16.9223      2.00000
     93     -16.9159      2.00000
     94     -16.9080      2.00000
     95     -16.8858      2.00000
     96     -16.8761      2.00000
     97     -16.8675      2.00000
     98     -16.8552      2.00000
     99     -16.8461      2.00000
    100     -16.8346      2.00000
    101     -16.8333      2.00000
    102     -16.8122      2.00000
    103     -16.8097      2.00000
    104     -16.7965      2.00000
    105     -16.7837      2.00000
    106     -16.7788      2.00000
    107     -16.7733      2.00000
    108     -16.7680      2.00000
    109     -16.7513      2.00000
    110     -16.7481      2.00000
    111     -16.7364      2.00000
    112     -16.7334      2.00000
    113     -16.7173      2.00000
    114     -16.7068      2.00000
    115     -16.7042      2.00000
    116     -16.6937      2.00000
    117     -16.6799      2.00000
    118     -16.6728      2.00000
    119     -16.6623      2.00000
    120     -16.6415      2.00000
    121     -16.6261      2.00000
    122     -16.6224      2.00000
    123     -16.6051      2.00000
    124     -16.5932      2.00000
    125     -16.5895      2.00000
    126     -16.5810      2.00000
    127     -16.5733      2.00000
    128     -16.5599      2.00000
    129     -16.5493      2.00000
    130     -16.5475      2.00000
    131     -16.5343      2.00000
    132     -16.4964      2.00000
    133     -16.4747      2.00000
    134     -16.4474      2.00000
    135     -16.4370      2.00000
    136     -16.4074      2.00000
    137     -16.4004      2.00000
    138     -16.3721      2.00000
    139     -16.3442      2.00000
    140     -15.7562      2.00000
    141     -15.6861      2.00000
    142     -15.6538      2.00000
    143     -15.6055      2.00000
    144     -15.5519      2.00000
    145     -15.4968      2.00000
    146     -15.4902      2.00000
    147     -15.4547      2.00000
    148     -15.4478      2.00000
    149     -15.4064      2.00000
    150     -15.3915      2.00000
    151     -15.3806      2.00000
    152     -15.3437      2.00000
    153     -15.3387      2.00000
    154     -15.3218      2.00000
    155     -15.3166      2.00000
    156     -15.3049      2.00000
    157     -15.2815      2.00000
    158     -15.2457      2.00000
    159     -15.2328      2.00000
    160     -15.2164      2.00000
    161     -15.2128      2.00000
    162     -15.1988      2.00000
    163     -15.1910      2.00000
    164     -15.1761      2.00000
    165     -15.1738      2.00000
    166     -15.1680      2.00000
    167     -15.1567      2.00000
    168     -15.1347      2.00000
    169     -15.1086      2.00000
    170     -15.0971      2.00000
    171     -15.0874      2.00000
    172     -15.0762      2.00000
    173     -15.0512      2.00000
    174     -15.0471      2.00000
    175     -15.0380      2.00000
    176     -15.0094      2.00000
    177     -14.9995      2.00000
    178     -14.9868      2.00000
    179     -14.9772      2.00000
    180     -14.9546      2.00000
    181     -14.9356      2.00000
    182     -14.9202      2.00000
    183     -14.9109      2.00000
    184     -14.8946      2.00000
    185     -14.8885      2.00000
    186     -14.8693      2.00000
    187     -14.8561      2.00000
    188     -14.8427      2.00000
    189     -14.8282      2.00000
    190     -14.7973      2.00000
    191     -14.7732      2.00000
    192     -14.7619      2.00000
    193     -14.7579      2.00000
    194     -14.7273      2.00000
    195     -14.7166      2.00000
    196     -14.5728      2.00000
    197     -14.5250      2.00000
    198     -14.4598      2.00000
    199      -6.9811      2.00000
    200      -5.4140      2.00000
    201      -5.3247      2.00000
    202      -5.2187      2.00000
    203      -5.1021      2.00000
    204      -5.0676      2.00000
    205      -4.9954      2.00000
    206      -4.9730      2.00000
    207      -4.9637      2.00000
    208      -4.9333      2.00000
    209      -4.8834      2.00000
    210      -4.8009      2.00000
    211      -4.7899      2.00000
    212      -4.7540      2.00000
    213      -4.7056      2.00000
    214      -4.6783      2.00000
    215      -4.6604      2.00000
    216      -4.6037      2.00000
    217      -4.5386      2.00000
    218      -3.6786      2.00000
    219      -3.4942      2.00000
    220      -3.3782      2.00000
    221      -3.2527      2.00000
    222      -3.2354      2.00000
    223      -3.1341      2.00000
    224      -3.1168      2.00000
    225      -3.0860      2.00000
    226      -3.0698      2.00000
    227      -3.0449      2.00000
    228      -3.0125      2.00000
    229      -2.9899      2.00000
    230      -2.9719      2.00000
    231      -2.9626      2.00000
    232      -2.9454      2.00000
    233      -2.9250      2.00000
    234      -2.8957      2.00000
    235      -2.8716      2.00000
    236      -2.8452      2.00000
    237      -2.8019      2.00000
    238      -2.7864      2.00000
    239      -2.7651      2.00000
    240      -2.7431      2.00000
    241      -2.7381      2.00000
    242      -2.7351      2.00000
    243      -2.7210      2.00000
    244      -2.7089      2.00000
    245      -2.6865      2.00000
    246      -2.6672      2.00000
    247      -2.6574      2.00000
    248      -2.6297      2.00000
    249      -2.6259      2.00000
    250      -2.5993      2.00000
    251      -2.5911      2.00000
    252      -2.5611      2.00000
    253      -2.5575      2.00000
    254      -2.5512      2.00000
    255      -2.5142      2.00000
    256      -2.4982      2.00000
    257      -2.4759      2.00000
    258      -2.4425      2.00000
    259      -2.4202      2.00000
    260      -2.4076      2.00000
    261      -2.3944      2.00000
    262      -2.3826      2.00000
    263      -2.3458      2.00000
    264      -2.3333      2.00000
    265      -2.2953      2.00000
    266      -2.2734      2.00000
    267      -2.2608      2.00000
    268      -2.2262      2.00000
    269      -2.2072      2.00000
    270      -2.1810      2.00000
    271      -2.1748      2.00000
    272      -2.1449      2.00000
    273      -2.1195      2.00000
    274      -2.0861      2.00000
    275      -2.0359      2.00000
    276      -1.9719      2.00000
    277      -1.7558      2.00000
    278      -1.6528      2.00000
    279      -1.2144      2.00000
    280      -1.1311      2.00000
    281      -1.0528      2.00000
    282      -1.0478      2.00000
    283      -1.0010      2.00000
    284      -0.9659      2.00000
    285      -0.9493      2.00000
    286      -0.8692      2.00000
    287      -0.8539      2.00000
    288      -0.8077      2.00000
    289      -0.7986      2.00000
    290      -0.7794      2.00000
    291      -0.7619      2.00000
    292      -0.7381      2.00000
    293      -0.7162      2.00000
    294      -0.7022      2.00000
    295      -0.6969      2.00000
    296      -0.6779      2.00000
    297      -0.6643      2.00000
    298      -0.6321      2.00000
    299      -0.6239      2.00000
    300      -0.6180      2.00000
    301      -0.6076      2.00000
    302      -0.5591      2.00000
    303      -0.5468      2.00000
    304      -0.5360      2.00000
    305      -0.5216      2.00000
    306      -0.4911      2.00000
    307      -0.4614      2.00000
    308      -0.4488      2.00000
    309      -0.4367      2.00000
    310      -0.4256      2.00000
    311      -0.3852      2.00000
    312      -0.3752      2.00000
    313      -0.3660      2.00000
    314      -0.3476      2.00000
    315      -0.3408      2.00000
    316      -0.3136      2.00000
    317      -0.3066      2.00000
    318      -0.2993      2.00000
    319      -0.2864      2.00000
    320      -0.2780      2.00000
    321      -0.2670      2.00000
    322      -0.2344      2.00000
    323      -0.2261      2.00000
    324      -0.2143      2.00000
    325      -0.2070      2.00000
    326      -0.1960      2.00000
    327      -0.1784      2.00000
    328      -0.1601      2.00000
    329      -0.1388      2.00000
    330      -0.1291      2.00000
    331      -0.1161      2.00000
    332      -0.1135      2.00000
    333      -0.0872      2.00000
    334      -0.0633      2.00000
    335      -0.0414      2.00000
    336      -0.0062      2.00000
    337       0.0036      2.00000
    338       0.0167      2.00000
    339       0.0484      2.00000
    340       0.0542      2.00000
    341       0.0687      2.00000
    342       0.0873      2.00000
    343       0.0990      2.00000
    344       0.1289      2.00000
    345       0.1534      2.00000
    346       0.1786      2.00000
    347       0.2049      2.00000
    348       0.2157      2.00000
    349       0.2200      2.00000
    350       0.2460      2.00000
    351       0.2564      2.00000
    352       0.2823      2.00000
    353       0.3039      2.00000
    354       0.3365      2.00000
    355       0.3472      2.00000
    356       0.3825      2.00000
    357       0.4104      2.00000
    358       0.4180      2.00000
    359       0.4487      2.00000
    360       0.4770      2.00000
    361       0.4949      2.00000
    362       0.5257      2.00000
    363       0.5486      2.00000
    364       0.5598      2.00000
    365       0.6448      2.00000
    366       0.6755      2.00000
    367       0.6950      2.00000
    368       0.7090      2.00000
    369       0.7212      2.00000
    370       0.8620      2.00000
    371       0.8768      2.00000
    372       0.9082      2.00000
    373       0.9437      2.00000
    374       0.9839      2.00000
    375       1.0056      2.00000
    376       1.0147      2.00000
    377       1.0554      2.00000
    378       1.0658      2.00000
    379       1.0748      2.00000
    380       1.1125      2.00000
    381       1.1150      2.00000
    382       1.1219      2.00000
    383       1.1705      2.00000
    384       1.1768      2.00000
    385       1.2102      2.00000
    386       1.2198      2.00000
    387       1.2287      2.00000
    388       1.2422      2.00000
    389       1.2485      2.00000
    390       1.2647      2.00000
    391       1.2779      2.00000
    392       1.2866      2.00000
    393       1.3073      2.00000
    394       1.3330      2.00000
    395       1.3472      2.00000
    396       1.3575      2.00000
    397       1.3700      2.00000
    398       1.3915      2.00000
    399       1.4060      2.00000
    400       1.4082      2.00000
    401       1.4170      2.00000
    402       1.4317      2.00000
    403       1.4368      2.00000
    404       1.4585      2.00000
    405       1.4755      2.00000
    406       1.4817      2.00000
    407       1.4993      2.00000
    408       1.5084      2.00000
    409       1.5246      2.00000
    410       1.5443      2.00000
    411       1.5550      2.00000
    412       1.5700      2.00000
    413       1.5988      2.00000
    414       1.6039      2.00000
    415       1.6148      2.00000
    416       1.6178      2.00000
    417       1.6515      2.00000
    418       1.6552      2.00000
    419       1.6901      2.00000
    420       1.7070      2.00000
    421       1.7167      2.00000
    422       1.7348      2.00000
    423       1.7622      2.00000
    424       1.7790      2.00000
    425       1.7999      2.00000
    426       1.8111      2.00000
    427       1.8352      2.00000
    428       1.8781      2.00000
    429       1.9313      2.00000
    430       1.9647      2.00000
    431       1.9923      2.00000
    432       2.0392      2.00000
    433       7.1559      0.00000
    434       7.9407      0.00000
    435       7.9642      0.00000
    436       8.0695      0.00000
    437       8.1009      0.00000
    438       8.1454      0.00000
    439       8.2919      0.00000
    440       8.3125      0.00000
    441       8.3919      0.00000
    442       8.4692      0.00000
    443       8.4918      0.00000
    444       8.5116      0.00000
    445       8.5501      0.00000
    446       8.5779      0.00000
    447       8.5945      0.00000
    448       8.6147      0.00000
    449       8.6496      0.00000
    450       8.6728      0.00000
    451       8.6808      0.00000
    452       8.7281      0.00000
    453       8.7451      0.00000
    454       8.7998      0.00000
    455       8.8228      0.00000
    456       8.8344      0.00000
    457       8.8603      0.00000
    458       8.8775      0.00000
    459       8.9009      0.00000
    460       8.9367      0.00000
    461       8.9596      0.00000
    462       8.9776      0.00000
    463       9.0042      0.00000
    464       9.0068      0.00000
    465       9.0188      0.00000
    466       9.0457      0.00000
    467       9.0573      0.00000
    468       9.0958      0.00000
    469       9.1014      0.00000
    470       9.1166      0.00000
    471       9.1400      0.00000
    472       9.1607      0.00000
    473       9.1809      0.00000
    474       9.1972      0.00000
    475       9.2131      0.00000
    476       9.2235      0.00000
    477       9.2253      0.00000
    478       9.2412      0.00000
    479       9.2499      0.00000
    480       9.2679      0.00000
    481       9.2815      0.00000
    482       9.2948      0.00000
    483       9.3267      0.00000
    484       9.3361      0.00000
    485       9.3518      0.00000
    486       9.3618      0.00000
    487       9.3656      0.00000
    488       9.3867      0.00000
    489       9.3977      0.00000
    490       9.4201      0.00000
    491       9.4210      0.00000
    492       9.4324      0.00000
    493       9.4702      0.00000
    494       9.4743      0.00000
    495       9.4978      0.00000
    496       9.5133      0.00000
    497       9.5306      0.00000
    498       9.5452      0.00000
    499       9.5611      0.00000
    500       9.5617      0.00000
    501       9.5786      0.00000
    502       9.5808      0.00000
    503       9.6010      0.00000
    504       9.6150      0.00000
    505       9.6238      0.00000
    506       9.6376      0.00000
    507       9.6573      0.00000
    508       9.6693      0.00000
    509       9.6904      0.00000
    510       9.7024      0.00000
    511       9.7065      0.00000
    512       9.7162      0.00000
    513       9.7256      0.00000
    514       9.7550      0.00000
    515       9.7652      0.00000
    516       9.7831      0.00000
    517       9.7991      0.00000
    518       9.8173      0.00000
    519       9.8314      0.00000
    520       9.8420      0.00000
    521       9.8581      0.00000
    522       9.8721      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16930.99810-16783.81580-15842.21386    40.21312   -13.30546   -50.66972
  Hartree  5569.51012  5635.65175  6095.30164    18.21173     3.07856   -22.49113
  E(xc)   -4053.75339 -4053.15394 -4048.86467     0.17978    -0.22740    -0.11566
  Local   -1916.32794 -2108.41062 -3454.70681   -49.53856    -0.98021    66.49034
  n-local -2183.59478 -2182.88607 -2199.75760     1.32748     0.97786    -0.44623
  augment  1164.25796  1162.85249  1165.43687    -0.76146     0.58186     0.50817
  Kinetic 15138.19898 15114.24860 15071.47962   -14.19669     9.06473     6.37100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80367   -51.61011   -49.42133    -4.56460    -0.81005    -0.35323
  in kB     -47.72379   -50.46813   -48.32778    -4.46360    -0.79213    -0.34541
  external pressure =      -48.84 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.376E+01 0.979E+02   -.113E+03 0.581E+01 -.125E+03   0.178E+02 -.956E+01 0.266E+02   0.718E-04 0.173E-03 0.216E-04
   0.995E+02 -.803E+00 0.105E+03   -.120E+03 0.823E+01 -.132E+03   0.205E+02 -.743E+01 0.264E+02   0.227E-03 0.238E-03 0.302E-04
   0.105E+03 0.427E+01 0.892E+02   -.123E+03 0.578E+01 -.115E+03   0.177E+02 -.100E+02 0.256E+02   0.401E-03 0.311E-03 0.279E-03
   -.891E+02 0.284E+01 -.959E+02   0.105E+03 -.142E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.396E-03 0.107E-03 -.298E-03
   -.108E+03 -.799E+00 -.104E+03   0.127E+03 -.840E+01 0.131E+03   -.188E+02 0.919E+01 -.275E+02   0.394E-03 0.177E-03 0.167E-03
   -.889E+02 -.183E+01 -.103E+03   0.106E+03 -.871E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   0.233E-03 0.168E-03 0.114E-03
   -.501E+02 0.789E+02 0.977E+02   0.509E+02 -.989E+02 -.124E+03   -.866E+00 0.199E+02 0.266E+02   -.236E-03 -.827E-05 0.310E-04
   -.582E+02 0.802E+02 0.105E+03   0.624E+02 -.101E+03 -.132E+03   -.424E+01 0.208E+02 0.268E+02   -.154E-03 0.436E-04 0.735E-04
   -.583E+02 0.896E+02 0.853E+02   0.587E+02 -.110E+03 -.110E+03   -.405E+00 0.203E+02 0.250E+02   -.730E-03 0.280E-03 0.143E-03
   0.423E+02 -.730E+02 -.922E+02   -.408E+02 0.925E+02 0.119E+03   -.154E+01 -.196E+02 -.263E+02   -.606E-03 0.130E-03 -.267E-03
   0.661E+02 -.853E+02 -.104E+03   -.685E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.281E-03 -.191E-03 0.311E-04
   0.452E+02 -.753E+02 -.103E+03   -.445E+02 0.950E+02 0.131E+03   -.637E+00 -.197E+02 -.274E+02   -.371E-03 0.456E-04 0.750E-04
   -.420E+02 -.821E+02 0.985E+02   0.588E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   0.110E-03 -.227E-03 0.262E-04
   -.397E+02 -.838E+02 0.101E+03   0.570E+02 0.935E+02 -.129E+03   -.173E+02 -.979E+01 0.275E+02   0.621E-04 -.727E-03 -.209E-03
   -.450E+02 -.900E+02 0.991E+02   0.621E+02 0.995E+02 -.125E+03   -.171E+02 -.953E+01 0.259E+02   0.460E-04 -.928E-03 0.488E-04
   0.388E+02 0.716E+02 -.106E+03   -.558E+02 -.791E+02 0.134E+03   0.169E+02 0.758E+01 -.276E+02   -.181E-04 -.512E-03 -.184E-03
   0.511E+02 0.774E+02 -.979E+02   -.686E+02 -.864E+02 0.126E+03   0.175E+02 0.894E+01 -.277E+02   0.559E-04 -.490E-03 0.285E-03
   0.413E+02 0.768E+02 -.105E+03   -.586E+02 -.858E+02 0.132E+03   0.173E+02 0.898E+01 -.278E+02   0.107E-03 -.102E-03 0.196E-03
   -.913E+02 -.515E+01 0.999E+02   0.109E+03 -.393E+01 -.127E+03   -.174E+02 0.907E+01 0.273E+02   -.614E-04 0.894E-04 -.956E-03
   -.966E+02 -.283E+01 0.103E+03   0.113E+03 -.717E+01 -.132E+03   -.162E+02 0.100E+02 0.287E+02   0.877E-03 0.379E-03 0.926E-03
   -.926E+02 -.169E+01 0.996E+02   0.110E+03 -.795E+01 -.126E+03   -.171E+02 0.963E+01 0.263E+02   0.223E-03 0.104E-03 -.199E-03
   0.851E+02 -.274E+00 -.104E+03   -.101E+03 0.109E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.163E-03 0.150E-03 -.776E-03
   0.868E+02 -.603E+01 -.872E+02   -.101E+03 0.173E+02 0.114E+03   0.146E+02 -.113E+02 -.273E+02   0.195E-03 0.201E-04 0.789E-03
   0.849E+02 0.463E+01 -.105E+03   -.101E+03 0.552E+01 0.133E+03   0.164E+02 -.102E+02 -.281E+02   0.226E-03 -.593E-04 -.402E-03
   0.524E+02 -.788E+02 0.995E+02   -.528E+02 0.990E+02 -.127E+03   0.371E+00 -.201E+02 0.272E+02   -.179E-03 -.996E-04 -.906E-03
   0.586E+02 -.766E+02 0.103E+03   -.581E+02 0.960E+02 -.131E+03   -.614E+00 -.194E+02 0.283E+02   -.577E-03 0.426E-03 0.758E-03
   0.502E+02 -.791E+02 0.100E+03   -.503E+02 0.987E+02 -.127E+03   0.187E-01 -.196E+02 0.266E+02   -.301E-03 0.132E-03 -.219E-03
   -.440E+02 0.750E+02 -.103E+03   0.426E+02 -.943E+02 0.131E+03   0.136E+01 0.193E+02 -.273E+02   -.339E-03 -.192E-04 -.724E-03
   -.437E+02 0.804E+02 -.822E+02   0.404E+02 -.995E+02 0.108E+03   0.329E+01 0.191E+02 -.260E+02   -.230E-03 -.858E-04 0.992E-03
   -.475E+02 0.754E+02 -.104E+03   0.466E+02 -.952E+02 0.132E+03   0.834E+00 0.198E+02 -.282E+02   -.237E-03 0.205E-03 -.399E-03
   0.413E+02 0.840E+02 0.100E+03   -.580E+02 -.959E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.307E-05 -.280E-03 -.958E-03
   0.492E+02 0.741E+02 0.103E+03   -.659E+02 -.854E+02 -.129E+03   0.167E+02 0.112E+02 0.258E+02   -.321E-03 -.314E-02 0.145E-02
   0.454E+02 0.814E+02 0.961E+02   -.626E+02 -.915E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.297E-04 -.368E-03 -.135E-03
   -.440E+02 -.756E+02 -.103E+03   0.616E+02 0.847E+02 0.130E+03   -.176E+02 -.906E+01 -.270E+02   0.628E-04 -.153E-03 -.762E-03
   -.501E+02 -.685E+02 -.961E+02   0.678E+02 0.772E+02 0.121E+03   -.176E+02 -.869E+01 -.253E+02   -.841E-04 -.912E-03 0.365E-03
   -.419E+02 -.808E+02 -.102E+03   0.596E+02 0.908E+02 0.130E+03   -.177E+02 -.996E+01 -.279E+02   -.993E-04 0.106E-03 -.625E-03
   -.653E+02 -.238E+02 -.402E+01   0.911E+02 0.429E+02 0.435E+01   -.257E+02 -.191E+02 -.326E+00   0.884E-04 0.135E-03 -.310E-03
   -.744E+02 -.243E+02 -.151E+01   0.100E+03 0.438E+02 0.263E+01   -.259E+02 -.195E+02 -.111E+01   0.119E-03 -.121E-03 0.857E-03
   -.651E+02 -.243E+02 -.284E+01   0.911E+02 0.431E+02 0.333E+01   -.260E+02 -.188E+02 -.493E+00   0.402E-03 0.544E-03 -.103E-03
   0.631E+02 0.252E+02 0.216E+01   -.890E+02 -.440E+02 -.246E+01   0.259E+02 0.189E+02 0.297E+00   0.169E-03 0.258E-03 -.888E-03
   0.742E+02 0.233E+02 0.585E+01   -.985E+02 -.443E+02 -.649E+01   0.242E+02 0.210E+02 0.631E+00   0.113E-03 -.270E-03 0.798E-03
   0.638E+02 0.234E+02 -.752E+00   -.895E+02 -.426E+02 0.803E+00   0.257E+02 0.192E+02 -.520E-01   0.190E-03 0.296E-03 0.200E-04
   0.523E+02 -.412E+02 -.397E+01   -.817E+02 0.539E+02 0.408E+01   0.295E+02 -.128E+02 -.108E+00   -.168E-03 0.505E-04 -.347E-03
   0.540E+02 -.325E+02 -.548E+00   -.835E+02 0.458E+02 0.383E+00   0.295E+02 -.133E+02 0.173E+00   -.288E-03 0.130E-03 0.615E-03
   0.511E+02 -.467E+02 -.257E+00   -.803E+02 0.597E+02 0.813E+00   0.292E+02 -.130E+02 -.564E+00   -.522E-03 0.128E-06 -.264E-03
   -.521E+02 0.476E+02 0.123E+01   0.812E+02 -.603E+02 -.173E+01   -.291E+02 0.127E+02 0.504E+00   -.263E-03 -.400E-04 -.833E-03
   -.580E+02 0.198E+02 0.771E+01   0.888E+02 -.300E+02 -.827E+01   -.308E+02 0.102E+02 0.581E+00   -.477E-03 -.114E-02 0.100E-02
   -.527E+02 0.430E+02 -.769E+00   0.822E+02 -.557E+02 0.667E+00   -.295E+02 0.127E+02 0.107E+00   -.314E-03 0.152E-03 0.104E-03
   0.111E+02 0.662E+02 0.594E+00   -.732E+01 -.981E+02 -.836E+00   -.373E+01 0.318E+02 0.244E+00   0.357E-04 -.273E-03 -.331E-03
   0.306E+00 0.671E+02 0.916E+01   0.454E+01 -.989E+02 -.943E+01   -.482E+01 0.318E+02 0.258E+00   0.639E-03 -.257E-03 0.389E-03
   0.103E+02 0.693E+02 0.686E+00   -.667E+01 -.101E+03 -.634E+00   -.362E+01 0.318E+02 -.570E-01   0.211E-03 -.573E-03 -.142E-03
   -.869E+01 -.703E+02 -.833E+01   0.518E+01 0.102E+03 0.908E+01   0.351E+01 -.320E+02 -.744E+00   0.720E-04 -.284E-03 -.869E-03
   0.480E+01 -.635E+02 0.564E+00   -.113E+02 0.951E+02 -.621E+00   0.650E+01 -.316E+02 0.646E-01   0.510E-03 0.245E-03 0.864E-03
   -.104E+02 -.664E+02 -.397E+01   0.658E+01 0.983E+02 0.439E+01   0.379E+01 -.319E+02 -.407E+00   0.442E-04 -.334E-03 0.102E-03
   -.859E+02 0.128E+02 0.169E+01   0.114E+03 0.200E+01 -.262E+01   -.285E+02 -.148E+02 0.940E+00   -.132E-03 0.140E-03 -.226E-03
   -.825E+02 0.335E+01 0.272E+02   0.110E+03 0.122E+02 -.310E+02   -.279E+02 -.155E+02 0.379E+01   -.143E-03 0.412E-04 0.298E-03
   -.874E+02 0.144E+02 0.264E+00   0.116E+03 0.572E+00 -.872E+00   -.285E+02 -.149E+02 0.619E+00   -.188E-03 0.102E-03 0.291E-04
   0.848E+02 -.143E+02 -.169E+01   -.113E+03 -.539E+00 0.118E+01   0.286E+02 0.148E+02 0.511E+00   -.201E-03 0.540E-05 -.656E-03
   0.639E+02 0.708E+01 -.128E+02   -.900E+02 -.237E+02 0.146E+02   0.261E+02 0.167E+02 -.186E+01   0.225E-03 0.743E-04 0.392E-03
   0.854E+02 -.132E+02 0.658E+00   -.114E+03 -.158E+01 -.101E+01   0.284E+02 0.148E+02 0.357E+00   -.181E-03 0.315E-04 0.135E-03
   0.324E+02 -.804E+02 0.292E+01   -.595E+02 0.976E+02 -.399E+01   0.270E+02 -.172E+02 0.107E+01   -.104E-03 -.190E-03 -.224E-03
   0.367E+02 -.731E+02 0.121E+02   -.640E+02 0.900E+02 -.151E+02   0.273E+02 -.169E+02 0.295E+01   -.348E-05 -.521E-04 0.385E-03
   0.324E+02 -.846E+02 0.287E+01   -.596E+02 0.102E+03 -.376E+01   0.272E+02 -.175E+02 0.906E+00   -.796E-04 -.219E-03 0.151E-03
   -.339E+02 0.839E+02 -.103E+01   0.611E+02 -.101E+03 0.428E+00   -.272E+02 0.175E+02 0.616E+00   -.128E-03 -.207E-03 -.528E-03
   -.503E+02 0.563E+02 -.199E+01   0.781E+02 -.701E+02 0.324E+01   -.279E+02 0.138E+02 -.127E+01   -.127E-03 -.452E-04 0.269E-03
   -.314E+02 0.806E+02 -.216E+01   0.585E+02 -.978E+02 0.213E+01   -.270E+02 0.172E+02 0.372E-01   -.234E-04 -.191E-03 0.115E-03
   0.551E+02 0.677E+02 -.369E+01   -.566E+02 -.998E+02 0.343E+01   0.145E+01 0.321E+02 0.264E+00   0.251E-03 0.149E-03 -.206E-03
   0.678E+02 0.728E+02 -.255E+01   -.706E+02 -.105E+03 0.277E+01   0.279E+01 0.323E+02 -.192E+00   -.247E-03 -.568E-03 0.929E-03
   0.554E+02 0.658E+02 -.266E+01   -.569E+02 -.980E+02 0.302E+01   0.153E+01 0.322E+02 -.331E+00   0.255E-03 0.727E-04 0.229E-03
   -.526E+02 -.667E+02 0.987E+01   0.540E+02 0.986E+02 -.121E+02   -.140E+01 -.319E+02 0.222E+01   0.165E-03 0.147E-04 -.581E-03
   -.426E+02 -.611E+02 0.146E+02   0.423E+02 0.924E+02 -.164E+02   0.243E+00 -.314E+02 0.177E+01   0.433E-04 -.756E-03 -.103E-03
   -.546E+02 -.683E+02 0.358E+01   0.560E+02 0.100E+03 -.442E+01   -.138E+01 -.321E+02 0.844E+00   0.232E-03 0.160E-03 0.567E-04
   -.123E+00 0.247E+00 0.285E+02   0.217E+00 0.835E-01 -.614E+02   -.946E-01 -.331E+00 0.329E+02   -.283E-04 -.560E-04 -.597E-03
   -.168E+02 -.399E+02 0.147E+02   0.263E+02 0.616E+02 -.368E+02   -.946E+01 -.217E+02 0.220E+02   0.879E-03 0.187E-02 -.191E-02
   0.167E+01 0.277E+01 0.438E+02   -.183E+01 -.273E+01 -.768E+02   0.164E+00 -.352E-01 0.330E+02   0.365E-04 -.189E-04 0.803E-03
   0.527E+00 -.910E+00 0.254E+02   -.124E+00 0.211E+01 -.581E+02   -.407E+00 -.121E+01 0.328E+02   -.988E-04 -.149E-03 -.105E-05
   0.250E+02 0.534E+02 -.693E+01   -.400E+02 -.909E+02 -.844E+00   0.150E+02 0.376E+02 0.775E+01   0.144E-02 0.247E-02 -.345E-02
   0.116E+00 0.400E+00 0.318E+02   -.169E+00 -.286E+00 -.647E+02   0.528E-01 -.113E+00 0.329E+02   -.121E-04 -.374E-04 -.251E-03
   0.106E+03 0.449E+02 -.117E+01   -.104E+03 -.457E+02 0.121E+01   -.191E+01 0.825E+00 -.297E-01   0.360E-03 -.299E-03 -.693E-03
   0.985E+02 0.379E+02 0.163E+01   -.963E+02 -.383E+02 -.190E+01   -.218E+01 0.394E+00 0.252E+00   -.207E-03 -.884E-03 0.128E-02
   0.110E+03 0.477E+02 0.132E+02   -.108E+03 -.485E+02 -.125E+02   -.184E+01 0.772E+00 -.712E+00   0.513E-03 -.558E-03 0.157E-04
   -.107E+03 -.474E+02 -.388E+01   0.105E+03 0.482E+02 0.348E+01   0.198E+01 -.783E+00 0.402E+00   0.340E-03 -.410E-03 -.134E-02
   -.108E+03 -.570E+02 0.262E+01   0.105E+03 0.561E+02 -.223E+01   0.263E+01 0.852E+00 -.398E+00   0.440E-03 -.388E-03 0.144E-02
   -.108E+03 -.479E+02 0.101E+02   0.106E+03 0.487E+02 -.963E+01   0.199E+01 -.776E+00 -.505E+00   0.475E-03 -.202E-03 -.112E-03
   -.956E+02 0.700E+02 0.458E+00   0.953E+02 -.678E+02 -.423E+00   0.326E+00 -.211E+01 -.325E-01   0.530E-04 0.400E-03 -.678E-03
   -.911E+02 0.570E+02 -.137E+01   0.909E+02 -.552E+02 0.387E+00   0.247E+00 -.177E+01 0.964E+00   0.302E-03 0.615E-03 0.536E-03
   -.963E+02 0.755E+02 0.174E+02   0.962E+02 -.734E+02 -.167E+02   0.103E+00 -.204E+01 -.711E+00   0.261E-03 0.516E-03 0.641E-04
   0.889E+02 -.743E+02 -.300E+01   -.887E+02 0.722E+02 0.269E+01   -.214E+00 0.213E+01 0.310E+00   0.168E-04 0.324E-03 -.135E-02
   0.121E+03 -.556E+02 0.267E+01   -.118E+03 0.535E+02 -.241E+01   -.308E+01 0.213E+01 -.260E+00   -.419E-03 0.842E-03 0.114E-02
   0.954E+02 -.695E+02 0.733E+01   -.951E+02 0.674E+02 -.683E+01   -.317E+00 0.210E+01 -.494E+00   -.107E-03 0.374E-03 -.116E-04
   -.110E+02 -.118E+03 0.159E+01   0.934E+01 0.116E+03 -.150E+01   0.161E+01 0.134E+01 -.848E-01   -.504E-03 -.237E-03 -.691E-03
   0.921E+01 -.105E+03 -.204E+01   -.101E+02 0.104E+03 0.127E+01   0.885E+00 0.146E+01 0.753E+00   -.538E-03 -.515E-04 0.508E-03
   -.890E+01 -.118E+03 0.200E+02   0.727E+01 0.117E+03 -.192E+02   0.163E+01 0.118E+01 -.731E+00   -.680E-03 -.835E-04 -.248E-05
   0.150E+02 0.113E+03 -.909E+01   -.133E+02 -.112E+03 0.856E+01   -.175E+01 -.129E+01 0.536E+00   -.572E-03 -.238E-03 -.122E-02
   -.335E+02 0.122E+03 0.319E+01   0.328E+02 -.119E+03 -.315E+01   0.714E+00 -.347E+01 -.382E-01   -.183E-03 -.353E-03 0.998E-03
   0.119E+02 0.118E+03 0.734E+01   -.103E+02 -.116E+03 -.684E+01   -.164E+01 -.132E+01 -.488E+00   -.367E-03 -.280E-03 0.400E-04
   0.130E+01 0.598E+01 -.624E+02   -.981E+00 -.600E+01 0.619E+02   -.319E+00 0.836E-02 0.461E+00   0.623E-04 -.131E-03 -.541E-03
   -.120E+02 0.269E+01 -.397E+02   0.117E+02 -.273E+01 0.404E+02   0.326E+00 0.234E-01 -.700E+00   0.323E-04 -.177E-03 0.233E-03
   0.163E+01 0.103E+01 -.525E+02   -.157E+01 -.102E+01 0.529E+02   -.556E-01 -.206E-01 -.359E+00   0.345E-04 -.702E-04 -.956E-04
   0.339E+01 0.154E+02 0.391E+02   -.331E+01 -.150E+02 -.398E+02   -.913E-01 -.335E+00 0.748E+00   -.151E-04 0.526E-04 -.734E-03
   0.236E+01 -.730E+01 0.644E+02   -.263E+01 0.730E+01 -.636E+02   0.260E+00 -.838E-03 -.852E+00   -.784E-04 -.432E-05 0.542E-03
   -.469E+00 -.417E+00 0.515E+02   0.484E+00 0.413E+00 -.514E+02   -.164E-01 0.504E-02 -.663E-01   -.368E-05 0.952E-04 -.842E-04
   0.473E+01 0.128E+01 -.638E+02   -.459E+01 -.128E+01 0.636E+02   -.137E+00 -.473E-02 0.218E+00   0.404E-04 -.953E-05 -.141E-02
   0.814E+01 -.183E+02 -.508E+02   -.846E+01 0.180E+02 0.502E+02   0.306E+00 0.259E+00 0.559E+00   -.103E-04 -.693E-04 0.203E-02
   0.216E+01 0.537E+00 -.416E+02   -.212E+01 -.529E+00 0.425E+02   -.418E-01 -.150E-01 -.912E+00   -.750E-05 0.264E-04 -.135E-03
   -.626E+01 0.284E+01 0.419E+02   0.621E+01 -.283E+01 -.423E+02   0.441E-01 -.710E-02 0.452E+00   -.601E-04 0.638E-04 -.136E-02
   -.156E+02 0.254E+02 0.435E+02   0.155E+02 -.252E+02 -.444E+02   0.532E-01 -.210E+00 0.911E+00   -.491E-04 -.370E-04 0.181E-02
   -.317E+01 -.169E+01 0.652E+02   0.308E+01 0.170E+01 -.646E+02   0.909E-01 -.125E-01 -.627E+00   0.237E-04 0.352E-04 0.136E-04
   0.102E+02 0.411E+02 -.388E+00   -.112E+02 -.403E+02 0.530E+00   0.101E+01 -.771E+00 -.140E+00   0.331E-04 0.530E-03 -.317E-03
   0.774E+01 0.319E+02 0.114E+02   -.888E+01 -.313E+02 -.114E+02   0.116E+01 -.592E+00 -.643E-01   -.920E-04 0.568E-03 0.579E-03
   0.860E+01 0.434E+02 -.179E+01   -.957E+01 -.425E+02 0.229E+01   0.990E+00 -.872E+00 -.498E+00   -.758E-04 0.754E-03 -.645E-04
   -.690E+01 -.431E+02 -.344E+00   0.790E+01 0.423E+02 0.242E+00   -.100E+01 0.819E+00 0.105E+00   0.715E-04 0.527E-03 -.685E-03
   -.203E+02 -.368E+02 -.181E+01   0.221E+02 0.357E+02 0.172E+01   -.178E+01 0.106E+01 0.747E-01   0.231E-04 0.451E-03 0.687E-03
   -.975E+01 -.413E+02 0.590E+00   0.108E+02 0.406E+02 -.205E+00   -.103E+01 0.745E+00 -.384E+00   0.539E-04 0.562E-03 0.145E-04
   -.409E+02 -.131E+02 -.181E+00   0.408E+02 0.118E+02 0.327E+00   0.189E+00 0.130E+01 -.141E+00   -.495E-03 -.235E-03 -.342E-03
   -.402E+02 -.116E+02 0.727E+01   0.401E+02 0.104E+02 -.760E+01   0.110E+00 0.118E+01 0.324E+00   -.273E-03 -.315E-03 0.497E-03
   -.426E+02 -.136E+02 -.183E+01   0.423E+02 0.124E+02 0.250E+01   0.351E+00 0.123E+01 -.668E+00   -.700E-03 -.393E-03 -.549E-04
   0.412E+02 0.144E+02 0.171E+01   -.410E+02 -.131E+02 -.172E+01   -.247E+00 -.123E+01 0.179E-01   -.522E-03 -.276E-03 -.703E-03
   0.494E+02 0.300E+01 0.114E+01   -.493E+02 -.886E+00 -.105E+01   -.829E-01 -.210E+01 -.112E+00   -.313E-03 -.240E-03 0.763E-03
   0.413E+02 0.121E+02 -.297E-01   -.411E+02 -.109E+02 0.356E+00   -.139E+00 -.127E+01 -.329E+00   -.554E-03 -.258E-03 0.378E-04
   0.317E+02 -.281E+02 -.197E+01   -.305E+02 0.286E+02 0.212E+01   -.116E+01 -.490E+00 -.151E+00   0.482E-03 -.261E-03 -.321E-03
   0.302E+02 -.237E+02 -.180E+01   -.296E+02 0.240E+02 0.120E+01   -.635E+00 -.306E+00 0.611E+00   0.497E-03 -.121E-03 0.486E-03
   0.321E+02 -.330E+02 0.723E+00   -.309E+02 0.334E+02 -.121E+00   -.128E+01 -.384E+00 -.606E+00   0.675E-03 -.337E-03 -.484E-05
   -.302E+02 0.285E+02 -.347E+00   0.289E+02 -.291E+02 0.252E+00   0.126E+01 0.602E+00 0.975E-01   0.473E-03 -.238E-03 -.625E-03
   -.207E+02 0.167E+02 0.946E+01   0.199E+02 -.179E+02 -.852E+01   0.710E+00 0.114E+01 -.931E+00   0.332E-03 -.543E-03 0.576E-03
   -.318E+02 0.289E+02 -.125E+00   0.306E+02 -.294E+02 0.580E+00   0.118E+01 0.501E+00 -.452E+00   0.508E-03 -.294E-03 0.106E-04
   0.110E+01 0.183E+01 -.758E+02   -.121E+01 -.210E+01 0.837E+02   0.105E+00 0.263E+00 -.784E+01   -.793E-05 0.179E-05 -.774E-05
   -.705E+01 -.175E+02 -.708E+02   0.832E+01 0.207E+02 0.781E+02   -.126E+01 -.312E+01 -.734E+01   0.965E-04 0.174E-03 -.778E-04
   -.139E+00 0.152E+00 -.755E+02   0.153E+00 -.174E+00 0.833E+02   -.137E-01 0.198E-01 -.784E+01   -.699E-06 -.659E-05 0.870E-05
   0.195E+00 0.696E+00 -.754E+02   -.224E+00 -.770E+00 0.832E+02   0.264E-01 0.712E-01 -.785E+01   -.612E-05 -.124E-04 -.174E-03
   -.116E+02 -.266E+02 0.517E+02   0.135E+02 0.315E+02 -.574E+02   -.187E+01 -.479E+01 0.565E+01   0.128E-04 -.198E-04 0.155E-03
   -.506E-01 0.649E+00 -.746E+02   0.690E-01 -.706E+00 0.825E+02   -.220E-01 0.518E-01 -.785E+01   0.579E-06 -.629E-05 -.572E-04
   0.155E+02 0.313E+02 -.544E+02   -.177E+02 -.362E+02 0.598E+02   0.222E+01 0.509E+01 -.543E+01   0.365E-04 0.623E-04 0.190E-03
 -----------------------------------------------------------------------------------------------
   -.194E+01 -.116E+02 -.121E+03   0.497E-12 -.391E-12 0.725E-12   0.194E+01 0.116E+02 0.121E+03   0.858E-03 -.492E-02 -.474E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84597      0.70609      0.42645        -0.000593      0.001749      0.001310
      2.68696      0.61549      7.40954         0.022109      0.001181     -0.010163
      2.84115      0.68832     14.24186         0.009697      0.003203      0.002787
      1.89401      7.54779      6.38955         0.006279     -0.001916     -0.011455
      2.03694      7.57246     13.26916         0.027698     -0.006495      0.001313
      1.89079      7.55971     20.20736         0.004897      0.001496      0.000090
      7.57212      2.12673      0.43942        -0.002809     -0.000047      0.002337
      7.69850      2.08229      7.41926        -0.008840      0.008472     -0.008279
      7.50756      2.11945     14.26881        -0.024956      0.007468      0.003554
     -2.65258      6.12931      6.35728        -0.017195     -0.001059     -0.006188
     -2.85134      6.22454     13.24422        -0.008451      0.007453     -0.000029
     -2.70954      6.14197     20.19509        -0.007246      0.001105     -0.001296
      3.95469      5.47073      0.42168        -0.000099     -0.004787      0.000283
      3.95912      5.41954      7.33202        -0.012919     -0.044362     -0.006721
      3.93770      5.40101     14.22933        -0.001458     -0.035652     -0.016341
      0.84361      2.94109      6.42967        -0.001781     -0.014458     -0.003655
      0.78053      2.71733     13.32957        -0.012663     -0.006577      0.023123
      0.83868      2.89027     20.21839         0.001867      0.003708      0.006843
      1.94523      7.62914      3.89254        -0.009564     -0.006541     -0.005393
      1.91140      7.54719     10.77597         0.041905      0.011431      0.006810
      1.93002      7.59403     17.70590        -0.005355     -0.000130      0.003567
      2.93147      0.74318      2.92890        -0.001665     -0.001554      0.004675
      2.99846      0.74664      9.89003         0.024827     -0.011274     -0.002089
      2.89500      0.70380     16.74393         0.003161     -0.008875      0.011201
     -2.71694      6.16650      3.85910         0.004718     -0.006135     -0.000807
     -2.70983      6.16224     10.75643        -0.029147      0.012866     -0.001810
     -2.73785      6.15120     17.69233         0.000323     -0.002462      0.002188
      7.47117      2.17063      2.93903        -0.002685     -0.002869      0.005327
      7.35658      2.20467      9.88932        -0.022317     -0.002709     -0.004125
      7.45922      2.15823     16.76668        -0.002773     -0.002966      0.013661
      0.83997      2.74579      3.92595        -0.005880     -0.003419      0.001513
      0.75593      2.53591     10.87765        -0.011433     -0.115933      0.033225
      0.82142      2.81248     17.71933        -0.000039     -0.002075      0.011386
      3.97119      5.42955      2.92388        -0.000191      0.004100      0.003545
      3.96312      5.44838      9.84133         0.009994     -0.013877      0.002509
      3.95634      5.42586     16.73673         0.001340      0.020155     -0.004624
     -0.82748      4.04028      1.69164        -0.009112     -0.004941      0.004816
     -0.83517      4.04207      8.68451        -0.009226     -0.010605      0.014927
     -0.84944      4.01993     15.50367        -0.024563     -0.009585      0.002449
      5.64442      4.27023      5.10620        -0.015702     -0.008265     -0.004211
      5.65424      4.22468     12.00573         0.003387     -0.009353      0.000602
      5.62818      4.25377     18.94222        -0.011909     -0.004807     -0.000763
      1.72403      5.54768      1.68132         0.006561     -0.006558      0.001940
      1.72276      5.56980      8.59357         0.007357     -0.000984      0.008377
      1.71234      5.52528     15.49256         0.016206     -0.016301     -0.009186
      3.07340      2.75309      5.15550         0.003593     -0.012180     -0.002924
      3.03903      2.69507     12.05638        -0.007557     -0.058234      0.015919
      3.06989      2.75701     18.94355         0.009302     -0.005165      0.004647
     -0.84743      7.01299      1.65929        -0.001287      0.007952      0.000804
     -0.84947      7.00315      8.59211         0.029163      0.009699     -0.014062
     -0.87203      6.98137     15.47094         0.005783      0.013089     -0.004570
      5.67514      1.31484      5.17508        -0.001608      0.006421     -0.000469
      5.64705      1.25392     12.05938         0.020758      0.001556      0.007724
      5.64457      1.28938     18.95979        -0.001508      0.008921      0.005104
      5.04123      1.05134      1.61938         0.002506      0.002380      0.002418
      4.98412      1.06144      8.42373         0.018717      0.010018     -0.011067
      5.02247      1.02020     15.44524         0.012055      0.001062      0.011156
     -0.23826      7.28155      5.11086         0.002223     -0.000754      0.008596
     -0.16383      7.19041     12.12340         0.028364     -0.000964     -0.011415
     -0.24406      7.25073     18.92485         0.004241      0.001876      0.007936
      6.16419      3.85280      1.62330        -0.005958      0.000452      0.004389
      6.16948      3.84345      8.45497        -0.009371      0.006878     -0.005694
      6.14203      3.85259     15.45746        -0.016605      0.009462      0.019533
     -1.34528      4.43262      5.07721        -0.009599     -0.000944      0.012194
     -1.37357      4.52895     12.10154        -0.004283      0.019279     -0.021019
     -1.36501      4.44367     18.92974        -0.007531      0.001799      0.004727
      3.16370      3.42273      1.65621         0.001772     -0.005559      0.007165
      3.11613      3.41786      8.61703        -0.022525     -0.014241      0.024008
      3.14380      3.39419     15.49617         0.002097     -0.015396      0.027156
      1.62908      4.87298      5.05110        -0.004303     -0.012099      0.008565
      1.52915      4.72590     11.98294        -0.006403     -0.059445     -0.048604
      1.62712      4.87858     18.90940         0.002745     -0.005294      0.001912
      0.01433      0.01496      1.90551        -0.000599     -0.000826      0.004310
      4.71127      8.15364      8.95411         0.011297      0.030928     -0.132379
      4.76810      8.27565     15.72252        -0.000260      0.001364      0.014240
      0.01436      0.00079      5.37099        -0.005210     -0.007304      0.008506
      9.55551      0.02665     12.10541         0.055487      0.079599     -0.022355
      0.00642      0.01031     19.16749        -0.000206      0.001030      0.004217
      1.20502      2.08681      1.66988        -0.000942     -0.000597      0.004635
      1.12000      1.99897      8.58173         0.001436     -0.013212     -0.015710
      1.19785      2.06131     15.56096         0.001659     -0.009551      0.016334
      3.58276      6.21370      5.09075        -0.005367     -0.006662      0.003495
      3.50147      6.02987     12.05250         0.004595     -0.004694     -0.011658
      3.58424      6.20958     18.95353        -0.000733      0.000134      0.000509
      7.17288      0.01676      1.65868        -0.000843     -0.002234      0.001435
      7.10998      0.02027      8.53431        -0.001899     -0.005452     -0.019908
      7.16352      0.00345     15.52578         0.005583     -0.001095      0.005151
      2.39492      0.01842      5.08796        -0.003620     -0.005543      0.004925
      2.64187     -0.01136     12.04020         0.009439      0.004158     -0.001203
      2.40010      0.00681     18.95741         0.000844     -0.003612      0.004570
     -3.56979      6.21503      1.64689         0.000546     -0.000324      0.002033
     -3.48187      6.19670      8.48867        -0.038716     -0.006601     -0.010988
      5.96286      6.21331     15.50875        -0.000747      0.006267     -0.000815
     -1.18417      2.06954      5.10513        -0.003363     -0.004449      0.006011
      8.04635      2.28591     12.06296        -0.058447      0.016479      0.000970
     -1.19161      2.08256     18.96697         0.001047      0.002036      0.006294
      0.03454      5.50503      6.82526        -0.001136     -0.009013      0.005170
      0.01923      5.47226     13.83170         0.004011     -0.015891     -0.005225
      0.01832      5.52066     20.68722         0.000305     -0.003054      0.004430
      4.74549      2.85580      6.79249        -0.012224      0.004441      0.000767
      4.74169      2.77188     13.78589        -0.006334     -0.002463      0.012939
      4.77401      2.78270     20.66144        -0.000884      0.001285      0.005539
      4.80127      2.75940      3.38186        -0.000071     -0.004958      0.002228
      4.76388      2.72520     10.25530        -0.007320     -0.009324     -0.002445
      4.79012      2.75132     17.25143         0.002751     -0.006791      0.009488
      0.00130      5.56204      3.36133        -0.003345     -0.000360      0.005971
     -0.00154      5.58057     10.28322        -0.003773      0.009834     -0.008374
     -0.01076      5.52769     17.23463        -0.000545      0.000646     -0.000831
      3.68787      0.27153      1.65760         0.000126     -0.016772      0.001809
      3.65368      0.25677      8.56625         0.020197     -0.020184     -0.012494
      3.66877      0.24242     15.48464         0.013087     -0.036899      0.002589
      1.12010      8.05253      5.13801        -0.002496     -0.021969      0.001477
      1.17230      8.00325     12.06008         0.026422     -0.008638     -0.006942
      1.10948      8.03113     18.95414         0.000319     -0.019760      0.001183
      7.51521      3.06948      1.67315         0.010729      0.007178      0.004198
      7.51461      3.06692      8.60040         0.001829      0.009977      0.001900
      7.48545      3.06055     15.51052         0.019341      0.027083      0.004629
     -2.68968      5.22651      5.09331         0.011915      0.011341      0.006634
     -2.75150      5.27530     12.02725        -0.000178      0.009936     -0.018329
     -2.71755      5.22638     18.94406         0.013758      0.010429     -0.002602
      3.16838      4.98494      1.67186        -0.014533      0.006632      0.002195
      3.15566      4.98067      8.58643        -0.023141     -0.015693      0.004954
      3.15460      4.95536     15.50155        -0.032066      0.004623     -0.004648
      1.62566      3.31187      5.13694        -0.020767     -0.001347      0.002499
      1.56010      3.16200     12.06315        -0.020913     -0.044027      0.003985
      1.62499      3.31673     18.95289        -0.015964      0.009571      0.002967
     -4.77453      8.24010      6.34875        -0.011644     -0.012378      0.011120
      0.16883      0.43668     12.98481         0.005221      0.091251     -0.068887
      0.00814      0.00757     20.14664        -0.000332     -0.002282     -0.006219
      0.01110      0.00576      2.88390        -0.002516     -0.003127     -0.005734
      0.25742      0.68090     11.39844         0.034815      0.163434     -0.016707
      4.77126      8.26999     16.70197        -0.003537     -0.005177      0.022037
      4.43186      7.51008      9.63966         0.071375      0.195224      0.034754
 -----------------------------------------------------------------------------------
    total drift:                               -0.002704     -0.002708     -0.003555


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.46593851 eV

  energy  without entropy=     -941.46593851  energy(sigma->0) =     -941.46593851
 
 d Force = 0.2942589E-02[ 0.267E-02, 0.321E-02]  d Energy = 0.2944682E-02-0.209E-05
 d Force =-0.1108123E+00[-0.113E+00,-0.109E+00]  d Ewald  =-0.1108140E+00 0.163E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80367     -4.56460     -0.35323
     -4.56460    -51.61011     -0.81005
     -0.35323     -0.81005    -49.42133
  FORCES: max atom, RMS     0.210747    0.037457
  FORCE total and by dimension    0.431972    0.195224
  Stress total and by dimension   86.781920   51.610107
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.900E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2317
 eigenvalue spectrum of G is  0.2414  2.2220


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61465.11 KBytes
  max/ min on nodes  :       5756.35       4786.06

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.77: real time    9.81


----------------------------------------- Iteration   44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.7217081E-02  (-0.1648855E+00)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8770757 magnetization 

 Broyden mixing:
  rms(total) = 0.26727E-01    rms(broyden)= 0.26527E-01
  rms(prec ) = 0.27305E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.63130083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81045358
  PAW double counting   =    101756.23522587  -101752.58752029
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00749580
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47315561 eV

  energy without entropy =     -941.47315561  energy(sigma->0) =     -941.47315561


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3569399E-02  (-0.4111997E-02)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8773279 magnetization 

 Broyden mixing:
  rms(total) = 0.13671E-01    rms(broyden)= 0.13630E-01
  rms(prec ) = 0.14282E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9193
  0.9193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.63453661
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81017927
  PAW double counting   =    101757.14603178  -101753.49744333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.00843798
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47672501 eV

  energy without entropy =     -941.47672501  energy(sigma->0) =     -941.47672501


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.3290925E-03  (-0.1122165E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8771725 magnetization 

 Broyden mixing:
  rms(total) = 0.86882E-02    rms(broyden)= 0.86837E-02
  rms(prec ) = 0.90968E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6318
  1.0166  2.2470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.67419267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81274271
  PAW double counting   =    101756.96306803  -101753.31351259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97198325
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47639592 eV

  energy without entropy =     -941.47639592  energy(sigma->0) =     -941.47639592


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4208
 total energy-change (2. order) : 0.5009733E-04  (-0.1105085E-03)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8768784 magnetization 

 Broyden mixing:
  rms(total) = 0.30984E-02    rms(broyden)= 0.30947E-02
  rms(prec ) = 0.32956E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3551
  2.2060  0.9297  0.9297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.71577843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81539080
  PAW double counting   =    101756.42077262  -101752.76922015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93499253
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47634582 eV

  energy without entropy =     -941.47634582  energy(sigma->0) =     -941.47634582


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5701
 total energy-change (2. order) : 0.3456553E-04  (-0.6140940E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8768868 magnetization 

 Broyden mixing:
  rms(total) = 0.13189E-02    rms(broyden)= 0.13185E-02
  rms(prec ) = 0.13958E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3837
  2.3059  1.1424  1.1424  0.9443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.70609964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81470438
  PAW double counting   =    101756.31996263  -101752.66818768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94417281
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47631126 eV

  energy without entropy =     -941.47631126  energy(sigma->0) =     -941.47631126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.40

 eigenvalue-minimisations  :  5486
 total energy-change (2. order) : 0.3849855E-06  (-0.3803655E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8769549 magnetization 

 Broyden mixing:
  rms(total) = 0.57000E-03    rms(broyden)= 0.56897E-03
  rms(prec ) = 0.60604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4302
  2.4677  1.0452  1.0452  1.2964  1.2964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.70053803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81431159
  PAW double counting   =    101756.15787265  -101752.50569033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94974861
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47631087 eV

  energy without entropy =     -941.47631087  energy(sigma->0) =     -941.47631087


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4755
 total energy-change (2. order) :-0.3820023E-06  (-0.1204837E-05)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8768985 magnetization 

 Broyden mixing:
  rms(total) = 0.47416E-03    rms(broyden)= 0.47398E-03
  rms(prec ) = 0.50629E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  2.6277  2.0329  0.9916  0.9916  1.0217  1.0217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.70409701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81461008
  PAW double counting   =    101756.14385017  -101752.49150670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94664965
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47631126 eV

  energy without entropy =     -941.47631126  energy(sigma->0) =     -941.47631126


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   44(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3688
 total energy-change (2. order) : 0.3372552E-06  (-0.4484087E-06)
 number of electron     864.0000005 magnetization 
 augmentation part      122.8768985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.36091862
  -Hartree energ DENC   =    -17300.70129898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81442879
  PAW double counting   =    101756.10778302  -101752.45520431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94950129
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47631092 eV

  energy without entropy =     -941.47631092  energy(sigma->0) =     -941.47631092


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5816       3 -71.5867       4 -71.3431       5 -71.8162
       6 -71.2532       7 -71.2273       8 -71.5625       9 -71.6392      10 -71.3679
      11 -71.7248      12 -71.2547      13 -71.2428      14 -71.5039      15 -71.6260
      16 -71.3159      17 -71.8065      18 -71.2509      19 -71.2985      20 -71.8195
      21 -71.3309      22 -71.2202      23 -71.6278      24 -71.4591      25 -71.3288
      26 -71.7524      27 -71.3233      28 -71.2088      29 -71.6811      30 -71.4766
      31 -71.2875      32 -71.9726      33 -71.3481      34 -71.2187      35 -71.6570
      36 -71.4723      37 -71.4527      38 -71.8132      39 -71.7726      40 -71.5747
      41 -72.0578      42 -71.5222      43 -71.4574      44 -71.7319      45 -71.7907
      46 -71.5775      47 -72.0101      48 -71.5278      49 -71.4629      50 -71.8145
      51 -71.7507      52 -71.5425      53 -72.1230      54 -71.5212      55 -71.4367
      56 -71.8056      57 -71.7195      58 -71.5213      59 -72.1701      60 -71.5005
      61 -71.4251      62 -71.7964      63 -71.7331      64 -71.5360      65 -72.0815
      66 -71.4994      67 -71.4353      68 -71.7177      69 -71.7479      70 -71.5326
      71 -72.1229      72 -71.5037      73 -70.9073      74 -71.1892      75 -71.1760
      76 -71.0209      77 -74.4728      78 -70.9676      79 -44.3212      80 -44.8826
      81 -44.5042      82 -44.4274      83 -45.2025      84 -44.3904      85 -44.3166
      86 -44.6069      87 -44.5665      88 -44.4361      89 -45.0163      90 -44.3768
      91 -44.3099      92 -44.6864      93 -44.5808      94 -44.4319      95 -45.1071
      96 -44.3711      97 -44.8778      98 -45.0188      99 -44.6523     100 -44.6912
     101 -45.0242     102 -44.5707     103 -44.6978     104 -45.1256     105 -44.8000
     106 -44.5851     107 -45.0052     108 -44.7262     109 -86.2743     110 -86.6380
     111 -86.5631     112 -86.3628     113 -86.9009     114 -86.3368     115 -86.2667
     116 -86.6439     117 -86.5844     118 -86.3820     119 -86.8304     120 -86.3354
     121 -86.2742     122 -86.5948     123 -86.5894     124 -86.3680     125 -86.9221
     126 -86.3416     127 -35.7363     128 -38.1131     129 -35.6758     130 -35.6328
     131 -37.7735     132 -35.8683     133 -35.9882
 
 
 
 E-fermi :   2.2816     XC(G=0): -10.0045     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3232      2.00000
      2     -36.2547      2.00000
      3     -36.2328      2.00000
      4     -36.1625      2.00000
      5     -36.1440      2.00000
      6     -36.1415      2.00000
      7     -36.1261      2.00000
      8     -35.9899      2.00000
      9     -35.9831      2.00000
     10     -35.9122      2.00000
     11     -35.8451      2.00000
     12     -35.8235      2.00000
     13     -35.8122      2.00000
     14     -35.8029      2.00000
     15     -35.7640      2.00000
     16     -35.7370      2.00000
     17     -35.7057      2.00000
     18     -35.7042      2.00000
     19     -35.6935      2.00000
     20     -35.6893      2.00000
     21     -35.6380      2.00000
     22     -35.5591      2.00000
     23     -35.5542      2.00000
     24     -35.5511      2.00000
     25     -35.5146      2.00000
     26     -35.5017      2.00000
     27     -35.4963      2.00000
     28     -35.4447      2.00000
     29     -35.4405      2.00000
     30     -35.4347      2.00000
     31     -19.1976      2.00000
     32     -18.6431      2.00000
     33     -18.5612      2.00000
     34     -18.4959      2.00000
     35     -18.3604      2.00000
     36     -18.3384      2.00000
     37     -18.3138      2.00000
     38     -18.2731      2.00000
     39     -18.2317      2.00000
     40     -18.2144      2.00000
     41     -18.1049      2.00000
     42     -18.0734      2.00000
     43     -18.0492      2.00000
     44     -18.0366      2.00000
     45     -18.0133      2.00000
     46     -18.0113      2.00000
     47     -17.9671      2.00000
     48     -17.8885      2.00000
     49     -17.8831      2.00000
     50     -17.6784      2.00000
     51     -17.5921      2.00000
     52     -17.5297      2.00000
     53     -17.5052      2.00000
     54     -17.4914      2.00000
     55     -17.4390      2.00000
     56     -17.4194      2.00000
     57     -17.3843      2.00000
     58     -17.3684      2.00000
     59     -17.3597      2.00000
     60     -17.3431      2.00000
     61     -17.3008      2.00000
     62     -17.2962      2.00000
     63     -17.2879      2.00000
     64     -17.2729      2.00000
     65     -17.2534      2.00000
     66     -17.2262      2.00000
     67     -17.2011      2.00000
     68     -17.1950      2.00000
     69     -17.1879      2.00000
     70     -17.1609      2.00000
     71     -17.1523      2.00000
     72     -17.1377      2.00000
     73     -17.1220      2.00000
     74     -17.1171      2.00000
     75     -17.0838      2.00000
     76     -17.0725      2.00000
     77     -17.0665      2.00000
     78     -17.0629      2.00000
     79     -17.0513      2.00000
     80     -17.0455      2.00000
     81     -17.0321      2.00000
     82     -17.0311      2.00000
     83     -17.0206      2.00000
     84     -16.9993      2.00000
     85     -16.9845      2.00000
     86     -16.9709      2.00000
     87     -16.9682      2.00000
     88     -16.9472      2.00000
     89     -16.9455      2.00000
     90     -16.9436      2.00000
     91     -16.9364      2.00000
     92     -16.9186      2.00000
     93     -16.9079      2.00000
     94     -16.8987      2.00000
     95     -16.8766      2.00000
     96     -16.8697      2.00000
     97     -16.8653      2.00000
     98     -16.8553      2.00000
     99     -16.8518      2.00000
    100     -16.8453      2.00000
    101     -16.8287      2.00000
    102     -16.8226      2.00000
    103     -16.8153      2.00000
    104     -16.8035      2.00000
    105     -16.7924      2.00000
    106     -16.7809      2.00000
    107     -16.7678      2.00000
    108     -16.7650      2.00000
    109     -16.7595      2.00000
    110     -16.7515      2.00000
    111     -16.7337      2.00000
    112     -16.7237      2.00000
    113     -16.7019      2.00000
    114     -16.6960      2.00000
    115     -16.6932      2.00000
    116     -16.6839      2.00000
    117     -16.6794      2.00000
    118     -16.6754      2.00000
    119     -16.6610      2.00000
    120     -16.6600      2.00000
    121     -16.6391      2.00000
    122     -16.6284      2.00000
    123     -16.6016      2.00000
    124     -16.5988      2.00000
    125     -16.5859      2.00000
    126     -16.5775      2.00000
    127     -16.5659      2.00000
    128     -16.5632      2.00000
    129     -16.5496      2.00000
    130     -16.5454      2.00000
    131     -16.5395      2.00000
    132     -16.4803      2.00000
    133     -16.4733      2.00000
    134     -16.4522      2.00000
    135     -16.4307      2.00000
    136     -16.4280      2.00000
    137     -16.4057      2.00000
    138     -16.3534      2.00000
    139     -16.3476      2.00000
    140     -15.7514      2.00000
    141     -15.6841      2.00000
    142     -15.6751      2.00000
    143     -15.6509      2.00000
    144     -15.5630      2.00000
    145     -15.5059      2.00000
    146     -15.4724      2.00000
    147     -15.4462      2.00000
    148     -15.4204      2.00000
    149     -15.3983      2.00000
    150     -15.3868      2.00000
    151     -15.3665      2.00000
    152     -15.3611      2.00000
    153     -15.3562      2.00000
    154     -15.3427      2.00000
    155     -15.3110      2.00000
    156     -15.2932      2.00000
    157     -15.2798      2.00000
    158     -15.2463      2.00000
    159     -15.2360      2.00000
    160     -15.2027      2.00000
    161     -15.1953      2.00000
    162     -15.1881      2.00000
    163     -15.1795      2.00000
    164     -15.1746      2.00000
    165     -15.1686      2.00000
    166     -15.1572      2.00000
    167     -15.1451      2.00000
    168     -15.1317      2.00000
    169     -15.1244      2.00000
    170     -15.0966      2.00000
    171     -15.0917      2.00000
    172     -15.0688      2.00000
    173     -15.0615      2.00000
    174     -15.0596      2.00000
    175     -15.0213      2.00000
    176     -14.9893      2.00000
    177     -14.9730      2.00000
    178     -14.9707      2.00000
    179     -14.9570      2.00000
    180     -14.9524      2.00000
    181     -14.9387      2.00000
    182     -14.9339      2.00000
    183     -14.9329      2.00000
    184     -14.9310      2.00000
    185     -14.8955      2.00000
    186     -14.8583      2.00000
    187     -14.8548      2.00000
    188     -14.8400      2.00000
    189     -14.8352      2.00000
    190     -14.8284      2.00000
    191     -14.7648      2.00000
    192     -14.7640      2.00000
    193     -14.7584      2.00000
    194     -14.7455      2.00000
    195     -14.7246      2.00000
    196     -14.5824      2.00000
    197     -14.5356      2.00000
    198     -14.4553      2.00000
    199      -6.9579      2.00000
    200      -5.5112      2.00000
    201      -5.2650      2.00000
    202      -5.2031      2.00000
    203      -5.1656      2.00000
    204      -5.1120      2.00000
    205      -4.9921      2.00000
    206      -4.9599      2.00000
    207      -4.9425      2.00000
    208      -4.9241      2.00000
    209      -4.9121      2.00000
    210      -4.8159      2.00000
    211      -4.7396      2.00000
    212      -4.7326      2.00000
    213      -4.6787      2.00000
    214      -4.6690      2.00000
    215      -4.6467      2.00000
    216      -4.5935      2.00000
    217      -4.5894      2.00000
    218      -3.6460      2.00000
    219      -3.3435      2.00000
    220      -3.3170      2.00000
    221      -3.2347      2.00000
    222      -3.1586      2.00000
    223      -3.0906      2.00000
    224      -3.0843      2.00000
    225      -3.0673      2.00000
    226      -3.0600      2.00000
    227      -3.0346      2.00000
    228      -2.9987      2.00000
    229      -2.9491      2.00000
    230      -2.9345      2.00000
    231      -2.9101      2.00000
    232      -2.8870      2.00000
    233      -2.8532      2.00000
    234      -2.8486      2.00000
    235      -2.8368      2.00000
    236      -2.8314      2.00000
    237      -2.8188      2.00000
    238      -2.8064      2.00000
    239      -2.7894      2.00000
    240      -2.7813      2.00000
    241      -2.7600      2.00000
    242      -2.7510      2.00000
    243      -2.7287      2.00000
    244      -2.7182      2.00000
    245      -2.6741      2.00000
    246      -2.6623      2.00000
    247      -2.6567      2.00000
    248      -2.6327      2.00000
    249      -2.6280      2.00000
    250      -2.6119      2.00000
    251      -2.6034      2.00000
    252      -2.5738      2.00000
    253      -2.5623      2.00000
    254      -2.5316      2.00000
    255      -2.5293      2.00000
    256      -2.5204      2.00000
    257      -2.4749      2.00000
    258      -2.4628      2.00000
    259      -2.4500      2.00000
    260      -2.4429      2.00000
    261      -2.3705      2.00000
    262      -2.3575      2.00000
    263      -2.3520      2.00000
    264      -2.3485      2.00000
    265      -2.3345      2.00000
    266      -2.3078      2.00000
    267      -2.2945      2.00000
    268      -2.2848      2.00000
    269      -2.2732      2.00000
    270      -2.2038      2.00000
    271      -2.1984      2.00000
    272      -2.1924      2.00000
    273      -2.1687      2.00000
    274      -2.1666      2.00000
    275      -2.1237      2.00000
    276      -1.9716      2.00000
    277      -1.7250      2.00000
    278      -1.6559      2.00000
    279      -1.3415      2.00000
    280      -1.2641      2.00000
    281      -1.1012      2.00000
    282      -1.0802      2.00000
    283      -1.0358      2.00000
    284      -1.0079      2.00000
    285      -0.9253      2.00000
    286      -0.9001      2.00000
    287      -0.8783      2.00000
    288      -0.8538      2.00000
    289      -0.8409      2.00000
    290      -0.8172      2.00000
    291      -0.7584      2.00000
    292      -0.7519      2.00000
    293      -0.7292      2.00000
    294      -0.7028      2.00000
    295      -0.6807      2.00000
    296      -0.6643      2.00000
    297      -0.6394      2.00000
    298      -0.6229      2.00000
    299      -0.6031      2.00000
    300      -0.5888      2.00000
    301      -0.5866      2.00000
    302      -0.5712      2.00000
    303      -0.5358      2.00000
    304      -0.5256      2.00000
    305      -0.5177      2.00000
    306      -0.5077      2.00000
    307      -0.4487      2.00000
    308      -0.4366      2.00000
    309      -0.4175      2.00000
    310      -0.4108      2.00000
    311      -0.4065      2.00000
    312      -0.3990      2.00000
    313      -0.3965      2.00000
    314      -0.3778      2.00000
    315      -0.3633      2.00000
    316      -0.3497      2.00000
    317      -0.3077      2.00000
    318      -0.2932      2.00000
    319      -0.2824      2.00000
    320      -0.2753      2.00000
    321      -0.2502      2.00000
    322      -0.2399      2.00000
    323      -0.2362      2.00000
    324      -0.2313      2.00000
    325      -0.1796      2.00000
    326      -0.1765      2.00000
    327      -0.1473      2.00000
    328      -0.1255      2.00000
    329      -0.1100      2.00000
    330      -0.0987      2.00000
    331      -0.0949      2.00000
    332      -0.0838      2.00000
    333      -0.0686      2.00000
    334      -0.0636      2.00000
    335      -0.0375      2.00000
    336       0.0023      2.00000
    337       0.0067      2.00000
    338       0.0242      2.00000
    339       0.0832      2.00000
    340       0.1047      2.00000
    341       0.1220      2.00000
    342       0.1259      2.00000
    343       0.1422      2.00000
    344       0.1591      2.00000
    345       0.1891      2.00000
    346       0.2097      2.00000
    347       0.2218      2.00000
    348       0.2368      2.00000
    349       0.2593      2.00000
    350       0.2643      2.00000
    351       0.2818      2.00000
    352       0.2877      2.00000
    353       0.3015      2.00000
    354       0.3164      2.00000
    355       0.3698      2.00000
    356       0.3709      2.00000
    357       0.3999      2.00000
    358       0.4060      2.00000
    359       0.4227      2.00000
    360       0.4316      2.00000
    361       0.4443      2.00000
    362       0.4497      2.00000
    363       0.5211      2.00000
    364       0.5234      2.00000
    365       0.5670      2.00000
    366       0.6461      2.00000
    367       0.6492      2.00000
    368       0.7702      2.00000
    369       0.7802      2.00000
    370       0.8548      2.00000
    371       0.8951      2.00000
    372       0.9006      2.00000
    373       0.9417      2.00000
    374       0.9759      2.00000
    375       0.9973      2.00000
    376       1.0156      2.00000
    377       1.0410      2.00000
    378       1.0468      2.00000
    379       1.0678      2.00000
    380       1.0892      2.00000
    381       1.1065      2.00000
    382       1.1209      2.00000
    383       1.1324      2.00000
    384       1.1558      2.00000
    385       1.1668      2.00000
    386       1.1690      2.00000
    387       1.2029      2.00000
    388       1.2202      2.00000
    389       1.2398      2.00000
    390       1.2458      2.00000
    391       1.2544      2.00000
    392       1.2717      2.00000
    393       1.2864      2.00000
    394       1.2917      2.00000
    395       1.3280      2.00000
    396       1.3477      2.00000
    397       1.3651      2.00000
    398       1.3966      2.00000
    399       1.4270      2.00000
    400       1.4380      2.00000
    401       1.4437      2.00000
    402       1.4591      2.00000
    403       1.4669      2.00000
    404       1.4732      2.00000
    405       1.4789      2.00000
    406       1.4967      2.00000
    407       1.5064      2.00000
    408       1.5414      2.00000
    409       1.5582      2.00000
    410       1.5695      2.00000
    411       1.5737      2.00000
    412       1.5875      2.00000
    413       1.5994      2.00000
    414       1.6029      2.00000
    415       1.6484      2.00000
    416       1.6527      2.00000
    417       1.6612      2.00000
    418       1.6911      2.00000
    419       1.7104      2.00000
    420       1.7389      2.00000
    421       1.7513      2.00000
    422       1.7766      2.00000
    423       1.7953      2.00000
    424       1.8198      2.00000
    425       1.8269      2.00000
    426       1.8772      2.00000
    427       1.9093      2.00000
    428       1.9121      2.00000
    429       1.9212      2.00000
    430       1.9878      2.00000
    431       1.9903      2.00000
    432       2.0060      2.00000
    433       6.7988      0.00000
    434       7.5776      0.00000
    435       7.7269      0.00000
    436       8.0795      0.00000
    437       8.1419      0.00000
    438       8.1692      0.00000
    439       8.2119      0.00000
    440       8.4262      0.00000
    441       8.4488      0.00000
    442       8.4732      0.00000
    443       8.5372      0.00000
    444       8.5468      0.00000
    445       8.5523      0.00000
    446       8.5764      0.00000
    447       8.5848      0.00000
    448       8.6098      0.00000
    449       8.6442      0.00000
    450       8.6770      0.00000
    451       8.7087      0.00000
    452       8.7356      0.00000
    453       8.7558      0.00000
    454       8.7660      0.00000
    455       8.8378      0.00000
    456       8.8496      0.00000
    457       8.8670      0.00000
    458       8.8998      0.00000
    459       8.9158      0.00000
    460       8.9336      0.00000
    461       8.9382      0.00000
    462       8.9496      0.00000
    463       8.9563      0.00000
    464       8.9727      0.00000
    465       8.9928      0.00000
    466       9.0082      0.00000
    467       9.0267      0.00000
    468       9.0571      0.00000
    469       9.0889      0.00000
    470       9.1338      0.00000
    471       9.1517      0.00000
    472       9.1598      0.00000
    473       9.1769      0.00000
    474       9.2006      0.00000
    475       9.2145      0.00000
    476       9.2315      0.00000
    477       9.2555      0.00000
    478       9.2717      0.00000
    479       9.2799      0.00000
    480       9.2915      0.00000
    481       9.3002      0.00000
    482       9.3110      0.00000
    483       9.3217      0.00000
    484       9.3349      0.00000
    485       9.3619      0.00000
    486       9.3746      0.00000
    487       9.4027      0.00000
    488       9.4403      0.00000
    489       9.4424      0.00000
    490       9.4522      0.00000
    491       9.4600      0.00000
    492       9.4778      0.00000
    493       9.4889      0.00000
    494       9.4971      0.00000
    495       9.5101      0.00000
    496       9.5218      0.00000
    497       9.5274      0.00000
    498       9.5458      0.00000
    499       9.5834      0.00000
    500       9.5942      0.00000
    501       9.5982      0.00000
    502       9.6266      0.00000
    503       9.6335      0.00000
    504       9.6451      0.00000
    505       9.6584      0.00000
    506       9.6732      0.00000
    507       9.6782      0.00000
    508       9.7008      0.00000
    509       9.7050      0.00000
    510       9.7329      0.00000
    511       9.7442      0.00000
    512       9.7543      0.00000
    513       9.7658      0.00000
    514       9.7683      0.00000
    515       9.7950      0.00000
    516       9.8047      0.00000
    517       9.8155      0.00000
    518       9.8344      0.00000
    519       9.8468      0.00000
    520       9.8562      0.00000
    521       9.8800      0.00000
    522       9.8905      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3232      2.00000
      2     -36.2547      2.00000
      3     -36.2328      2.00000
      4     -36.1625      2.00000
      5     -36.1440      2.00000
      6     -36.1415      2.00000
      7     -36.1261      2.00000
      8     -35.9899      2.00000
      9     -35.9831      2.00000
     10     -35.9122      2.00000
     11     -35.8451      2.00000
     12     -35.8235      2.00000
     13     -35.8122      2.00000
     14     -35.8029      2.00000
     15     -35.7640      2.00000
     16     -35.7370      2.00000
     17     -35.7057      2.00000
     18     -35.7042      2.00000
     19     -35.6935      2.00000
     20     -35.6893      2.00000
     21     -35.6380      2.00000
     22     -35.5592      2.00000
     23     -35.5542      2.00000
     24     -35.5511      2.00000
     25     -35.5146      2.00000
     26     -35.5017      2.00000
     27     -35.4963      2.00000
     28     -35.4447      2.00000
     29     -35.4404      2.00000
     30     -35.4347      2.00000
     31     -19.2078      2.00000
     32     -18.6696      2.00000
     33     -18.5241      2.00000
     34     -18.4625      2.00000
     35     -18.3885      2.00000
     36     -18.3338      2.00000
     37     -18.3189      2.00000
     38     -18.2688      2.00000
     39     -18.2289      2.00000
     40     -18.1909      2.00000
     41     -18.1206      2.00000
     42     -18.0947      2.00000
     43     -18.0595      2.00000
     44     -18.0363      2.00000
     45     -18.0084      2.00000
     46     -17.9989      2.00000
     47     -17.9743      2.00000
     48     -17.9084      2.00000
     49     -17.8563      2.00000
     50     -17.6360      2.00000
     51     -17.6219      2.00000
     52     -17.5361      2.00000
     53     -17.4857      2.00000
     54     -17.4738      2.00000
     55     -17.4573      2.00000
     56     -17.4367      2.00000
     57     -17.3897      2.00000
     58     -17.3685      2.00000
     59     -17.3324      2.00000
     60     -17.3261      2.00000
     61     -17.3176      2.00000
     62     -17.3002      2.00000
     63     -17.2854      2.00000
     64     -17.2559      2.00000
     65     -17.2390      2.00000
     66     -17.2195      2.00000
     67     -17.2055      2.00000
     68     -17.1893      2.00000
     69     -17.1890      2.00000
     70     -17.1728      2.00000
     71     -17.1639      2.00000
     72     -17.1519      2.00000
     73     -17.1242      2.00000
     74     -17.1043      2.00000
     75     -17.0963      2.00000
     76     -17.0885      2.00000
     77     -17.0768      2.00000
     78     -17.0623      2.00000
     79     -17.0594      2.00000
     80     -17.0427      2.00000
     81     -17.0348      2.00000
     82     -17.0189      2.00000
     83     -17.0182      2.00000
     84     -17.0088      2.00000
     85     -16.9854      2.00000
     86     -16.9769      2.00000
     87     -16.9745      2.00000
     88     -16.9575      2.00000
     89     -16.9511      2.00000
     90     -16.9376      2.00000
     91     -16.9329      2.00000
     92     -16.9223      2.00000
     93     -16.9117      2.00000
     94     -16.8904      2.00000
     95     -16.8869      2.00000
     96     -16.8792      2.00000
     97     -16.8685      2.00000
     98     -16.8555      2.00000
     99     -16.8528      2.00000
    100     -16.8401      2.00000
    101     -16.8240      2.00000
    102     -16.8155      2.00000
    103     -16.8097      2.00000
    104     -16.7987      2.00000
    105     -16.7881      2.00000
    106     -16.7791      2.00000
    107     -16.7672      2.00000
    108     -16.7647      2.00000
    109     -16.7506      2.00000
    110     -16.7412      2.00000
    111     -16.7389      2.00000
    112     -16.7249      2.00000
    113     -16.7166      2.00000
    114     -16.7067      2.00000
    115     -16.7004      2.00000
    116     -16.6975      2.00000
    117     -16.6871      2.00000
    118     -16.6762      2.00000
    119     -16.6615      2.00000
    120     -16.6375      2.00000
    121     -16.6286      2.00000
    122     -16.6204      2.00000
    123     -16.6042      2.00000
    124     -16.5886      2.00000
    125     -16.5875      2.00000
    126     -16.5814      2.00000
    127     -16.5755      2.00000
    128     -16.5601      2.00000
    129     -16.5493      2.00000
    130     -16.5458      2.00000
    131     -16.5346      2.00000
    132     -16.4969      2.00000
    133     -16.4735      2.00000
    134     -16.4479      2.00000
    135     -16.4360      2.00000
    136     -16.4104      2.00000
    137     -16.3967      2.00000
    138     -16.3693      2.00000
    139     -16.3460      2.00000
    140     -15.7581      2.00000
    141     -15.6958      2.00000
    142     -15.6624      2.00000
    143     -15.6226      2.00000
    144     -15.5492      2.00000
    145     -15.5022      2.00000
    146     -15.4816      2.00000
    147     -15.4608      2.00000
    148     -15.4390      2.00000
    149     -15.4077      2.00000
    150     -15.3760      2.00000
    151     -15.3718      2.00000
    152     -15.3614      2.00000
    153     -15.3472      2.00000
    154     -15.3310      2.00000
    155     -15.3091      2.00000
    156     -15.2963      2.00000
    157     -15.2859      2.00000
    158     -15.2466      2.00000
    159     -15.2306      2.00000
    160     -15.2177      2.00000
    161     -15.2098      2.00000
    162     -15.1955      2.00000
    163     -15.1875      2.00000
    164     -15.1790      2.00000
    165     -15.1760      2.00000
    166     -15.1647      2.00000
    167     -15.1466      2.00000
    168     -15.1377      2.00000
    169     -15.1185      2.00000
    170     -15.0949      2.00000
    171     -15.0756      2.00000
    172     -15.0747      2.00000
    173     -15.0531      2.00000
    174     -15.0446      2.00000
    175     -15.0358      2.00000
    176     -15.0157      2.00000
    177     -15.0060      2.00000
    178     -14.9852      2.00000
    179     -14.9767      2.00000
    180     -14.9580      2.00000
    181     -14.9323      2.00000
    182     -14.9200      2.00000
    183     -14.9150      2.00000
    184     -14.8964      2.00000
    185     -14.8864      2.00000
    186     -14.8689      2.00000
    187     -14.8557      2.00000
    188     -14.8450      2.00000
    189     -14.8264      2.00000
    190     -14.7966      2.00000
    191     -14.7739      2.00000
    192     -14.7635      2.00000
    193     -14.7519      2.00000
    194     -14.7286      2.00000
    195     -14.7126      2.00000
    196     -14.5715      2.00000
    197     -14.5242      2.00000
    198     -14.4589      2.00000
    199      -6.9584      2.00000
    200      -5.4305      2.00000
    201      -5.3121      2.00000
    202      -5.2227      2.00000
    203      -5.0989      2.00000
    204      -5.0692      2.00000
    205      -5.0050      2.00000
    206      -4.9763      2.00000
    207      -4.9618      2.00000
    208      -4.9287      2.00000
    209      -4.8829      2.00000
    210      -4.8026      2.00000
    211      -4.7932      2.00000
    212      -4.7507      2.00000
    213      -4.7019      2.00000
    214      -4.6784      2.00000
    215      -4.6614      2.00000
    216      -4.6049      2.00000
    217      -4.5377      2.00000
    218      -3.7751      2.00000
    219      -3.4294      2.00000
    220      -3.3960      2.00000
    221      -3.2733      2.00000
    222      -3.1963      2.00000
    223      -3.1389      2.00000
    224      -3.1126      2.00000
    225      -3.0973      2.00000
    226      -3.0769      2.00000
    227      -3.0543      2.00000
    228      -3.0136      2.00000
    229      -2.9841      2.00000
    230      -2.9640      2.00000
    231      -2.9580      2.00000
    232      -2.9315      2.00000
    233      -2.9289      2.00000
    234      -2.9030      2.00000
    235      -2.8608      2.00000
    236      -2.8118      2.00000
    237      -2.7896      2.00000
    238      -2.7790      2.00000
    239      -2.7739      2.00000
    240      -2.7577      2.00000
    241      -2.7364      2.00000
    242      -2.7295      2.00000
    243      -2.7202      2.00000
    244      -2.7017      2.00000
    245      -2.6847      2.00000
    246      -2.6697      2.00000
    247      -2.6547      2.00000
    248      -2.6346      2.00000
    249      -2.6285      2.00000
    250      -2.5908      2.00000
    251      -2.5896      2.00000
    252      -2.5757      2.00000
    253      -2.5629      2.00000
    254      -2.5376      2.00000
    255      -2.5150      2.00000
    256      -2.4935      2.00000
    257      -2.4828      2.00000
    258      -2.4542      2.00000
    259      -2.4447      2.00000
    260      -2.4001      2.00000
    261      -2.3824      2.00000
    262      -2.3715      2.00000
    263      -2.3441      2.00000
    264      -2.3344      2.00000
    265      -2.2830      2.00000
    266      -2.2685      2.00000
    267      -2.2422      2.00000
    268      -2.2203      2.00000
    269      -2.2006      2.00000
    270      -2.1857      2.00000
    271      -2.1739      2.00000
    272      -2.1442      2.00000
    273      -2.1187      2.00000
    274      -2.0889      2.00000
    275      -2.0480      2.00000
    276      -1.9676      2.00000
    277      -1.7366      2.00000
    278      -1.6502      2.00000
    279      -1.2022      2.00000
    280      -1.1363      2.00000
    281      -1.0810      2.00000
    282      -1.0645      2.00000
    283      -0.9829      2.00000
    284      -0.9782      2.00000
    285      -0.9507      2.00000
    286      -0.8610      2.00000
    287      -0.8425      2.00000
    288      -0.8274      2.00000
    289      -0.7953      2.00000
    290      -0.7784      2.00000
    291      -0.7525      2.00000
    292      -0.7370      2.00000
    293      -0.7238      2.00000
    294      -0.7062      2.00000
    295      -0.6926      2.00000
    296      -0.6734      2.00000
    297      -0.6555      2.00000
    298      -0.6412      2.00000
    299      -0.6131      2.00000
    300      -0.6071      2.00000
    301      -0.5965      2.00000
    302      -0.5635      2.00000
    303      -0.5501      2.00000
    304      -0.5403      2.00000
    305      -0.5065      2.00000
    306      -0.4906      2.00000
    307      -0.4681      2.00000
    308      -0.4593      2.00000
    309      -0.4393      2.00000
    310      -0.4246      2.00000
    311      -0.3948      2.00000
    312      -0.3713      2.00000
    313      -0.3638      2.00000
    314      -0.3585      2.00000
    315      -0.3449      2.00000
    316      -0.3330      2.00000
    317      -0.3047      2.00000
    318      -0.3000      2.00000
    319      -0.2905      2.00000
    320      -0.2835      2.00000
    321      -0.2600      2.00000
    322      -0.2356      2.00000
    323      -0.2262      2.00000
    324      -0.2239      2.00000
    325      -0.2135      2.00000
    326      -0.1969      2.00000
    327      -0.1754      2.00000
    328      -0.1532      2.00000
    329      -0.1486      2.00000
    330      -0.1291      2.00000
    331      -0.1186      2.00000
    332      -0.1108      2.00000
    333      -0.0731      2.00000
    334      -0.0625      2.00000
    335      -0.0463      2.00000
    336      -0.0071      2.00000
    337       0.0115      2.00000
    338       0.0148      2.00000
    339       0.0410      2.00000
    340       0.0461      2.00000
    341       0.0642      2.00000
    342       0.0872      2.00000
    343       0.0967      2.00000
    344       0.1193      2.00000
    345       0.1571      2.00000
    346       0.1732      2.00000
    347       0.2006      2.00000
    348       0.2208      2.00000
    349       0.2323      2.00000
    350       0.2420      2.00000
    351       0.2569      2.00000
    352       0.2816      2.00000
    353       0.3046      2.00000
    354       0.3340      2.00000
    355       0.3457      2.00000
    356       0.3758      2.00000
    357       0.4139      2.00000
    358       0.4244      2.00000
    359       0.4596      2.00000
    360       0.4734      2.00000
    361       0.4890      2.00000
    362       0.5295      2.00000
    363       0.5499      2.00000
    364       0.5647      2.00000
    365       0.6466      2.00000
    366       0.6795      2.00000
    367       0.6976      2.00000
    368       0.7179      2.00000
    369       0.7255      2.00000
    370       0.7915      2.00000
    371       0.8579      2.00000
    372       0.8881      2.00000
    373       0.9377      2.00000
    374       0.9653      2.00000
    375       0.9908      2.00000
    376       1.0275      2.00000
    377       1.0640      2.00000
    378       1.0848      2.00000
    379       1.1012      2.00000
    380       1.1100      2.00000
    381       1.1263      2.00000
    382       1.1491      2.00000
    383       1.1555      2.00000
    384       1.1631      2.00000
    385       1.2099      2.00000
    386       1.2221      2.00000
    387       1.2336      2.00000
    388       1.2502      2.00000
    389       1.2523      2.00000
    390       1.2619      2.00000
    391       1.2864      2.00000
    392       1.2898      2.00000
    393       1.3038      2.00000
    394       1.3157      2.00000
    395       1.3354      2.00000
    396       1.3528      2.00000
    397       1.3657      2.00000
    398       1.3918      2.00000
    399       1.3986      2.00000
    400       1.4172      2.00000
    401       1.4279      2.00000
    402       1.4412      2.00000
    403       1.4558      2.00000
    404       1.4710      2.00000
    405       1.4747      2.00000
    406       1.4888      2.00000
    407       1.4928      2.00000
    408       1.5099      2.00000
    409       1.5141      2.00000
    410       1.5393      2.00000
    411       1.5553      2.00000
    412       1.5694      2.00000
    413       1.5933      2.00000
    414       1.6015      2.00000
    415       1.6174      2.00000
    416       1.6245      2.00000
    417       1.6414      2.00000
    418       1.6530      2.00000
    419       1.6908      2.00000
    420       1.7066      2.00000
    421       1.7184      2.00000
    422       1.7387      2.00000
    423       1.7648      2.00000
    424       1.7789      2.00000
    425       1.7917      2.00000
    426       1.8109      2.00000
    427       1.8348      2.00000
    428       1.8803      2.00000
    429       1.9311      2.00000
    430       1.9606      2.00000
    431       1.9937      2.00000
    432       2.0420      2.00000
    433       7.2139      0.00000
    434       7.9296      0.00000
    435       7.9825      0.00000
    436       8.0768      0.00000
    437       8.1024      0.00000
    438       8.1763      0.00000
    439       8.2449      0.00000
    440       8.3020      0.00000
    441       8.3761      0.00000
    442       8.4568      0.00000
    443       8.4735      0.00000
    444       8.5068      0.00000
    445       8.5452      0.00000
    446       8.5665      0.00000
    447       8.5922      0.00000
    448       8.6024      0.00000
    449       8.6474      0.00000
    450       8.6886      0.00000
    451       8.7038      0.00000
    452       8.7302      0.00000
    453       8.7588      0.00000
    454       8.7986      0.00000
    455       8.8176      0.00000
    456       8.8310      0.00000
    457       8.8607      0.00000
    458       8.8786      0.00000
    459       8.9039      0.00000
    460       8.9082      0.00000
    461       8.9375      0.00000
    462       8.9759      0.00000
    463       8.9974      0.00000
    464       9.0120      0.00000
    465       9.0230      0.00000
    466       9.0323      0.00000
    467       9.0817      0.00000
    468       9.0922      0.00000
    469       9.1117      0.00000
    470       9.1285      0.00000
    471       9.1489      0.00000
    472       9.1668      0.00000
    473       9.1834      0.00000
    474       9.1918      0.00000
    475       9.2020      0.00000
    476       9.2166      0.00000
    477       9.2255      0.00000
    478       9.2585      0.00000
    479       9.2620      0.00000
    480       9.2704      0.00000
    481       9.2915      0.00000
    482       9.3126      0.00000
    483       9.3181      0.00000
    484       9.3356      0.00000
    485       9.3624      0.00000
    486       9.3695      0.00000
    487       9.3857      0.00000
    488       9.3997      0.00000
    489       9.4042      0.00000
    490       9.4106      0.00000
    491       9.4178      0.00000
    492       9.4417      0.00000
    493       9.4598      0.00000
    494       9.4693      0.00000
    495       9.4877      0.00000
    496       9.5173      0.00000
    497       9.5241      0.00000
    498       9.5416      0.00000
    499       9.5463      0.00000
    500       9.5633      0.00000
    501       9.5738      0.00000
    502       9.5941      0.00000
    503       9.6037      0.00000
    504       9.6104      0.00000
    505       9.6156      0.00000
    506       9.6465      0.00000
    507       9.6501      0.00000
    508       9.6721      0.00000
    509       9.6799      0.00000
    510       9.6893      0.00000
    511       9.6942      0.00000
    512       9.7103      0.00000
    513       9.7238      0.00000
    514       9.7274      0.00000
    515       9.7667      0.00000
    516       9.7771      0.00000
    517       9.8017      0.00000
    518       9.8166      0.00000
    519       9.8255      0.00000
    520       9.8344      0.00000
    521       9.8478      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3232      2.00000
      2     -36.2547      2.00000
      3     -36.2328      2.00000
      4     -36.1625      2.00000
      5     -36.1440      2.00000
      6     -36.1415      2.00000
      7     -36.1261      2.00000
      8     -35.9899      2.00000
      9     -35.9831      2.00000
     10     -35.9122      2.00000
     11     -35.8451      2.00000
     12     -35.8235      2.00000
     13     -35.8122      2.00000
     14     -35.8029      2.00000
     15     -35.7640      2.00000
     16     -35.7370      2.00000
     17     -35.7057      2.00000
     18     -35.7042      2.00000
     19     -35.6935      2.00000
     20     -35.6893      2.00000
     21     -35.6380      2.00000
     22     -35.5592      2.00000
     23     -35.5542      2.00000
     24     -35.5511      2.00000
     25     -35.5146      2.00000
     26     -35.5017      2.00000
     27     -35.4963      2.00000
     28     -35.4447      2.00000
     29     -35.4404      2.00000
     30     -35.4347      2.00000
     31     -19.2067      2.00000
     32     -18.6623      2.00000
     33     -18.5546      2.00000
     34     -18.4428      2.00000
     35     -18.3757      2.00000
     36     -18.3419      2.00000
     37     -18.3355      2.00000
     38     -18.2536      2.00000
     39     -18.2291      2.00000
     40     -18.1933      2.00000
     41     -18.1281      2.00000
     42     -18.0948      2.00000
     43     -18.0502      2.00000
     44     -18.0303      2.00000
     45     -18.0098      2.00000
     46     -17.9957      2.00000
     47     -17.9777      2.00000
     48     -17.9197      2.00000
     49     -17.8514      2.00000
     50     -17.6249      2.00000
     51     -17.6138      2.00000
     52     -17.5490      2.00000
     53     -17.4813      2.00000
     54     -17.4679      2.00000
     55     -17.4451      2.00000
     56     -17.4343      2.00000
     57     -17.3931      2.00000
     58     -17.3860      2.00000
     59     -17.3451      2.00000
     60     -17.3248      2.00000
     61     -17.3171      2.00000
     62     -17.3073      2.00000
     63     -17.2698      2.00000
     64     -17.2554      2.00000
     65     -17.2453      2.00000
     66     -17.2230      2.00000
     67     -17.2044      2.00000
     68     -17.1995      2.00000
     69     -17.1912      2.00000
     70     -17.1832      2.00000
     71     -17.1681      2.00000
     72     -17.1335      2.00000
     73     -17.1168      2.00000
     74     -17.0995      2.00000
     75     -17.0916      2.00000
     76     -17.0812      2.00000
     77     -17.0763      2.00000
     78     -17.0665      2.00000
     79     -17.0579      2.00000
     80     -17.0502      2.00000
     81     -17.0375      2.00000
     82     -17.0202      2.00000
     83     -17.0099      2.00000
     84     -17.0069      2.00000
     85     -16.9886      2.00000
     86     -16.9807      2.00000
     87     -16.9761      2.00000
     88     -16.9677      2.00000
     89     -16.9537      2.00000
     90     -16.9513      2.00000
     91     -16.9347      2.00000
     92     -16.9258      2.00000
     93     -16.9009      2.00000
     94     -16.8839      2.00000
     95     -16.8797      2.00000
     96     -16.8771      2.00000
     97     -16.8653      2.00000
     98     -16.8562      2.00000
     99     -16.8446      2.00000
    100     -16.8359      2.00000
    101     -16.8260      2.00000
    102     -16.8145      2.00000
    103     -16.8035      2.00000
    104     -16.7999      2.00000
    105     -16.7899      2.00000
    106     -16.7828      2.00000
    107     -16.7772      2.00000
    108     -16.7623      2.00000
    109     -16.7553      2.00000
    110     -16.7522      2.00000
    111     -16.7420      2.00000
    112     -16.7334      2.00000
    113     -16.7124      2.00000
    114     -16.7048      2.00000
    115     -16.7022      2.00000
    116     -16.6978      2.00000
    117     -16.6856      2.00000
    118     -16.6675      2.00000
    119     -16.6595      2.00000
    120     -16.6359      2.00000
    121     -16.6262      2.00000
    122     -16.6206      2.00000
    123     -16.6038      2.00000
    124     -16.5909      2.00000
    125     -16.5838      2.00000
    126     -16.5799      2.00000
    127     -16.5737      2.00000
    128     -16.5589      2.00000
    129     -16.5512      2.00000
    130     -16.5450      2.00000
    131     -16.5324      2.00000
    132     -16.4971      2.00000
    133     -16.4746      2.00000
    134     -16.4506      2.00000
    135     -16.4370      2.00000
    136     -16.4069      2.00000
    137     -16.3967      2.00000
    138     -16.3733      2.00000
    139     -16.3433      2.00000
    140     -15.7415      2.00000
    141     -15.6966      2.00000
    142     -15.6475      2.00000
    143     -15.6325      2.00000
    144     -15.5516      2.00000
    145     -15.5069      2.00000
    146     -15.5004      2.00000
    147     -15.4579      2.00000
    148     -15.4259      2.00000
    149     -15.4072      2.00000
    150     -15.3870      2.00000
    151     -15.3762      2.00000
    152     -15.3631      2.00000
    153     -15.3481      2.00000
    154     -15.3293      2.00000
    155     -15.3183      2.00000
    156     -15.2919      2.00000
    157     -15.2801      2.00000
    158     -15.2482      2.00000
    159     -15.2382      2.00000
    160     -15.2182      2.00000
    161     -15.2007      2.00000
    162     -15.1941      2.00000
    163     -15.1837      2.00000
    164     -15.1814      2.00000
    165     -15.1748      2.00000
    166     -15.1612      2.00000
    167     -15.1518      2.00000
    168     -15.1378      2.00000
    169     -15.1129      2.00000
    170     -15.1011      2.00000
    171     -15.0870      2.00000
    172     -15.0706      2.00000
    173     -15.0540      2.00000
    174     -15.0454      2.00000
    175     -15.0316      2.00000
    176     -15.0080      2.00000
    177     -14.9986      2.00000
    178     -14.9882      2.00000
    179     -14.9745      2.00000
    180     -14.9560      2.00000
    181     -14.9355      2.00000
    182     -14.9228      2.00000
    183     -14.9110      2.00000
    184     -14.8982      2.00000
    185     -14.8926      2.00000
    186     -14.8669      2.00000
    187     -14.8555      2.00000
    188     -14.8420      2.00000
    189     -14.8321      2.00000
    190     -14.7918      2.00000
    191     -14.7710      2.00000
    192     -14.7631      2.00000
    193     -14.7576      2.00000
    194     -14.7283      2.00000
    195     -14.7125      2.00000
    196     -14.5721      2.00000
    197     -14.5239      2.00000
    198     -14.4588      2.00000
    199      -6.9582      2.00000
    200      -5.4071      2.00000
    201      -5.2993      2.00000
    202      -5.2690      2.00000
    203      -5.1062      2.00000
    204      -5.0621      2.00000
    205      -5.0085      2.00000
    206      -4.9645      2.00000
    207      -4.9508      2.00000
    208      -4.9359      2.00000
    209      -4.8854      2.00000
    210      -4.8015      2.00000
    211      -4.7927      2.00000
    212      -4.7486      2.00000
    213      -4.6989      2.00000
    214      -4.6769      2.00000
    215      -4.6641      2.00000
    216      -4.6076      2.00000
    217      -4.5381      2.00000
    218      -3.7004      2.00000
    219      -3.4974      2.00000
    220      -3.3840      2.00000
    221      -3.2699      2.00000
    222      -3.2408      2.00000
    223      -3.1427      2.00000
    224      -3.1272      2.00000
    225      -3.0943      2.00000
    226      -3.0671      2.00000
    227      -3.0451      2.00000
    228      -3.0133      2.00000
    229      -2.9898      2.00000
    230      -2.9743      2.00000
    231      -2.9676      2.00000
    232      -2.9602      2.00000
    233      -2.9116      2.00000
    234      -2.8929      2.00000
    235      -2.8764      2.00000
    236      -2.8052      2.00000
    237      -2.7984      2.00000
    238      -2.7859      2.00000
    239      -2.7530      2.00000
    240      -2.7424      2.00000
    241      -2.7275      2.00000
    242      -2.7204      2.00000
    243      -2.7145      2.00000
    244      -2.7017      2.00000
    245      -2.6951      2.00000
    246      -2.6818      2.00000
    247      -2.6602      2.00000
    248      -2.6468      2.00000
    249      -2.6194      2.00000
    250      -2.6047      2.00000
    251      -2.5923      2.00000
    252      -2.5593      2.00000
    253      -2.5497      2.00000
    254      -2.5445      2.00000
    255      -2.5156      2.00000
    256      -2.4968      2.00000
    257      -2.4776      2.00000
    258      -2.4525      2.00000
    259      -2.4419      2.00000
    260      -2.3947      2.00000
    261      -2.3892      2.00000
    262      -2.3763      2.00000
    263      -2.3391      2.00000
    264      -2.3315      2.00000
    265      -2.2952      2.00000
    266      -2.2710      2.00000
    267      -2.2282      2.00000
    268      -2.2149      2.00000
    269      -2.1964      2.00000
    270      -2.1814      2.00000
    271      -2.1651      2.00000
    272      -2.1384      2.00000
    273      -2.1203      2.00000
    274      -2.0906      2.00000
    275      -2.0480      2.00000
    276      -1.9677      2.00000
    277      -1.7169      2.00000
    278      -1.6498      2.00000
    279      -1.1987      2.00000
    280      -1.1510      2.00000
    281      -1.0867      2.00000
    282      -1.0681      2.00000
    283      -0.9938      2.00000
    284      -0.9556      2.00000
    285      -0.9359      2.00000
    286      -0.8939      2.00000
    287      -0.8518      2.00000
    288      -0.8249      2.00000
    289      -0.7963      2.00000
    290      -0.7787      2.00000
    291      -0.7474      2.00000
    292      -0.7292      2.00000
    293      -0.7221      2.00000
    294      -0.7125      2.00000
    295      -0.6837      2.00000
    296      -0.6647      2.00000
    297      -0.6499      2.00000
    298      -0.6421      2.00000
    299      -0.6274      2.00000
    300      -0.6145      2.00000
    301      -0.5872      2.00000
    302      -0.5626      2.00000
    303      -0.5395      2.00000
    304      -0.5357      2.00000
    305      -0.5334      2.00000
    306      -0.4894      2.00000
    307      -0.4763      2.00000
    308      -0.4592      2.00000
    309      -0.4470      2.00000
    310      -0.4271      2.00000
    311      -0.3934      2.00000
    312      -0.3896      2.00000
    313      -0.3714      2.00000
    314      -0.3562      2.00000
    315      -0.3392      2.00000
    316      -0.3202      2.00000
    317      -0.3109      2.00000
    318      -0.2964      2.00000
    319      -0.2869      2.00000
    320      -0.2685      2.00000
    321      -0.2631      2.00000
    322      -0.2360      2.00000
    323      -0.2320      2.00000
    324      -0.2237      2.00000
    325      -0.2082      2.00000
    326      -0.2023      2.00000
    327      -0.1710      2.00000
    328      -0.1558      2.00000
    329      -0.1429      2.00000
    330      -0.1325      2.00000
    331      -0.1135      2.00000
    332      -0.0993      2.00000
    333      -0.0717      2.00000
    334      -0.0608      2.00000
    335      -0.0289      2.00000
    336      -0.0109      2.00000
    337      -0.0029      2.00000
    338       0.0130      2.00000
    339       0.0351      2.00000
    340       0.0503      2.00000
    341       0.0650      2.00000
    342       0.0750      2.00000
    343       0.0884      2.00000
    344       0.1372      2.00000
    345       0.1641      2.00000
    346       0.1692      2.00000
    347       0.1929      2.00000
    348       0.2142      2.00000
    349       0.2284      2.00000
    350       0.2517      2.00000
    351       0.2550      2.00000
    352       0.2825      2.00000
    353       0.3072      2.00000
    354       0.3334      2.00000
    355       0.3404      2.00000
    356       0.3849      2.00000
    357       0.4061      2.00000
    358       0.4267      2.00000
    359       0.4512      2.00000
    360       0.4800      2.00000
    361       0.4874      2.00000
    362       0.5178      2.00000
    363       0.5508      2.00000
    364       0.5657      2.00000
    365       0.6432      2.00000
    366       0.6789      2.00000
    367       0.6951      2.00000
    368       0.7207      2.00000
    369       0.7281      2.00000
    370       0.7901      2.00000
    371       0.8778      2.00000
    372       0.9119      2.00000
    373       0.9441      2.00000
    374       0.9649      2.00000
    375       1.0078      2.00000
    376       1.0305      2.00000
    377       1.0594      2.00000
    378       1.0819      2.00000
    379       1.0906      2.00000
    380       1.1031      2.00000
    381       1.1118      2.00000
    382       1.1421      2.00000
    383       1.1643      2.00000
    384       1.1905      2.00000
    385       1.1955      2.00000
    386       1.2057      2.00000
    387       1.2369      2.00000
    388       1.2411      2.00000
    389       1.2556      2.00000
    390       1.2621      2.00000
    391       1.2751      2.00000
    392       1.2935      2.00000
    393       1.3094      2.00000
    394       1.3309      2.00000
    395       1.3467      2.00000
    396       1.3503      2.00000
    397       1.3668      2.00000
    398       1.3826      2.00000
    399       1.4057      2.00000
    400       1.4186      2.00000
    401       1.4330      2.00000
    402       1.4406      2.00000
    403       1.4452      2.00000
    404       1.4605      2.00000
    405       1.4709      2.00000
    406       1.4882      2.00000
    407       1.4951      2.00000
    408       1.5003      2.00000
    409       1.5156      2.00000
    410       1.5244      2.00000
    411       1.5565      2.00000
    412       1.5767      2.00000
    413       1.5894      2.00000
    414       1.6088      2.00000
    415       1.6156      2.00000
    416       1.6216      2.00000
    417       1.6376      2.00000
    418       1.6693      2.00000
    419       1.6876      2.00000
    420       1.7103      2.00000
    421       1.7238      2.00000
    422       1.7394      2.00000
    423       1.7560      2.00000
    424       1.7830      2.00000
    425       1.8000      2.00000
    426       1.8115      2.00000
    427       1.8329      2.00000
    428       1.8798      2.00000
    429       1.9300      2.00000
    430       1.9616      2.00000
    431       1.9941      2.00000
    432       2.0406      2.00000
    433       7.2232      0.00000
    434       7.8709      0.00000
    435       7.9967      0.00000
    436       8.0885      0.00000
    437       8.1136      0.00000
    438       8.1426      0.00000
    439       8.2841      0.00000
    440       8.2954      0.00000
    441       8.3805      0.00000
    442       8.4580      0.00000
    443       8.4654      0.00000
    444       8.4921      0.00000
    445       8.5203      0.00000
    446       8.5732      0.00000
    447       8.6184      0.00000
    448       8.6223      0.00000
    449       8.6607      0.00000
    450       8.6856      0.00000
    451       8.7354      0.00000
    452       8.7488      0.00000
    453       8.7628      0.00000
    454       8.7880      0.00000
    455       8.8177      0.00000
    456       8.8375      0.00000
    457       8.8707      0.00000
    458       8.8874      0.00000
    459       8.9121      0.00000
    460       8.9256      0.00000
    461       8.9354      0.00000
    462       8.9597      0.00000
    463       8.9794      0.00000
    464       9.0127      0.00000
    465       9.0227      0.00000
    466       9.0327      0.00000
    467       9.0594      0.00000
    468       9.0940      0.00000
    469       9.1026      0.00000
    470       9.1337      0.00000
    471       9.1412      0.00000
    472       9.1519      0.00000
    473       9.1644      0.00000
    474       9.1857      0.00000
    475       9.1913      0.00000
    476       9.2097      0.00000
    477       9.2222      0.00000
    478       9.2356      0.00000
    479       9.2656      0.00000
    480       9.2768      0.00000
    481       9.2974      0.00000
    482       9.3078      0.00000
    483       9.3246      0.00000
    484       9.3468      0.00000
    485       9.3494      0.00000
    486       9.3558      0.00000
    487       9.3711      0.00000
    488       9.3811      0.00000
    489       9.4044      0.00000
    490       9.4210      0.00000
    491       9.4321      0.00000
    492       9.4425      0.00000
    493       9.4602      0.00000
    494       9.4841      0.00000
    495       9.5045      0.00000
    496       9.5218      0.00000
    497       9.5274      0.00000
    498       9.5368      0.00000
    499       9.5446      0.00000
    500       9.5570      0.00000
    501       9.5762      0.00000
    502       9.5876      0.00000
    503       9.5988      0.00000
    504       9.6076      0.00000
    505       9.6220      0.00000
    506       9.6349      0.00000
    507       9.6506      0.00000
    508       9.6645      0.00000
    509       9.6735      0.00000
    510       9.6886      0.00000
    511       9.6909      0.00000
    512       9.7182      0.00000
    513       9.7325      0.00000
    514       9.7424      0.00000
    515       9.7442      0.00000
    516       9.7701      0.00000
    517       9.8127      0.00000
    518       9.8181      0.00000
    519       9.8319      0.00000
    520       9.8407      0.00000
    521       9.8606      0.00000
    522       9.8694      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3232      2.00000
      2     -36.2547      2.00000
      3     -36.2328      2.00000
      4     -36.1625      2.00000
      5     -36.1440      2.00000
      6     -36.1415      2.00000
      7     -36.1261      2.00000
      8     -35.9899      2.00000
      9     -35.9831      2.00000
     10     -35.9122      2.00000
     11     -35.8451      2.00000
     12     -35.8235      2.00000
     13     -35.8122      2.00000
     14     -35.8029      2.00000
     15     -35.7640      2.00000
     16     -35.7370      2.00000
     17     -35.7057      2.00000
     18     -35.7042      2.00000
     19     -35.6935      2.00000
     20     -35.6893      2.00000
     21     -35.6380      2.00000
     22     -35.5592      2.00000
     23     -35.5542      2.00000
     24     -35.5511      2.00000
     25     -35.5146      2.00000
     26     -35.5017      2.00000
     27     -35.4962      2.00000
     28     -35.4447      2.00000
     29     -35.4404      2.00000
     30     -35.4347      2.00000
     31     -19.2044      2.00000
     32     -18.6547      2.00000
     33     -18.5627      2.00000
     34     -18.4457      2.00000
     35     -18.3929      2.00000
     36     -18.3437      2.00000
     37     -18.3018      2.00000
     38     -18.2748      2.00000
     39     -18.2160      2.00000
     40     -18.2058      2.00000
     41     -18.1316      2.00000
     42     -18.0934      2.00000
     43     -18.0384      2.00000
     44     -18.0329      2.00000
     45     -18.0153      2.00000
     46     -18.0045      2.00000
     47     -17.9792      2.00000
     48     -17.9148      2.00000
     49     -17.8516      2.00000
     50     -17.6473      2.00000
     51     -17.5877      2.00000
     52     -17.5077      2.00000
     53     -17.4781      2.00000
     54     -17.4761      2.00000
     55     -17.4551      2.00000
     56     -17.4473      2.00000
     57     -17.3917      2.00000
     58     -17.3743      2.00000
     59     -17.3481      2.00000
     60     -17.3292      2.00000
     61     -17.3229      2.00000
     62     -17.3033      2.00000
     63     -17.2883      2.00000
     64     -17.2509      2.00000
     65     -17.2320      2.00000
     66     -17.2171      2.00000
     67     -17.2081      2.00000
     68     -17.1951      2.00000
     69     -17.1878      2.00000
     70     -17.1715      2.00000
     71     -17.1662      2.00000
     72     -17.1559      2.00000
     73     -17.1298      2.00000
     74     -17.1234      2.00000
     75     -17.0993      2.00000
     76     -17.0892      2.00000
     77     -17.0704      2.00000
     78     -17.0589      2.00000
     79     -17.0555      2.00000
     80     -17.0379      2.00000
     81     -17.0298      2.00000
     82     -17.0182      2.00000
     83     -17.0143      2.00000
     84     -16.9925      2.00000
     85     -16.9853      2.00000
     86     -16.9764      2.00000
     87     -16.9727      2.00000
     88     -16.9665      2.00000
     89     -16.9486      2.00000
     90     -16.9453      2.00000
     91     -16.9357      2.00000
     92     -16.9213      2.00000
     93     -16.9157      2.00000
     94     -16.9078      2.00000
     95     -16.8848      2.00000
     96     -16.8758      2.00000
     97     -16.8666      2.00000
     98     -16.8546      2.00000
     99     -16.8451      2.00000
    100     -16.8342      2.00000
    101     -16.8320      2.00000
    102     -16.8124      2.00000
    103     -16.8087      2.00000
    104     -16.7964      2.00000
    105     -16.7838      2.00000
    106     -16.7786      2.00000
    107     -16.7725      2.00000
    108     -16.7676      2.00000
    109     -16.7507      2.00000
    110     -16.7475      2.00000
    111     -16.7366      2.00000
    112     -16.7325      2.00000
    113     -16.7161      2.00000
    114     -16.7060      2.00000
    115     -16.7036      2.00000
    116     -16.6936      2.00000
    117     -16.6796      2.00000
    118     -16.6723      2.00000
    119     -16.6622      2.00000
    120     -16.6408      2.00000
    121     -16.6254      2.00000
    122     -16.6217      2.00000
    123     -16.6042      2.00000
    124     -16.5927      2.00000
    125     -16.5887      2.00000
    126     -16.5805      2.00000
    127     -16.5728      2.00000
    128     -16.5593      2.00000
    129     -16.5485      2.00000
    130     -16.5467      2.00000
    131     -16.5334      2.00000
    132     -16.4961      2.00000
    133     -16.4742      2.00000
    134     -16.4472      2.00000
    135     -16.4362      2.00000
    136     -16.4067      2.00000
    137     -16.3990      2.00000
    138     -16.3718      2.00000
    139     -16.3441      2.00000
    140     -15.7580      2.00000
    141     -15.6873      2.00000
    142     -15.6561      2.00000
    143     -15.6081      2.00000
    144     -15.5547      2.00000
    145     -15.4986      2.00000
    146     -15.4920      2.00000
    147     -15.4568      2.00000
    148     -15.4495      2.00000
    149     -15.4073      2.00000
    150     -15.3931      2.00000
    151     -15.3818      2.00000
    152     -15.3430      2.00000
    153     -15.3389      2.00000
    154     -15.3227      2.00000
    155     -15.3174      2.00000
    156     -15.3056      2.00000
    157     -15.2809      2.00000
    158     -15.2462      2.00000
    159     -15.2332      2.00000
    160     -15.2160      2.00000
    161     -15.2118      2.00000
    162     -15.1975      2.00000
    163     -15.1899      2.00000
    164     -15.1751      2.00000
    165     -15.1733      2.00000
    166     -15.1653      2.00000
    167     -15.1541      2.00000
    168     -15.1332      2.00000
    169     -15.1074      2.00000
    170     -15.0961      2.00000
    171     -15.0865      2.00000
    172     -15.0769      2.00000
    173     -15.0500      2.00000
    174     -15.0471      2.00000
    175     -15.0380      2.00000
    176     -15.0087      2.00000
    177     -15.0001      2.00000
    178     -14.9877      2.00000
    179     -14.9762      2.00000
    180     -14.9556      2.00000
    181     -14.9363      2.00000
    182     -14.9210      2.00000
    183     -14.9112      2.00000
    184     -14.8940      2.00000
    185     -14.8887      2.00000
    186     -14.8695      2.00000
    187     -14.8560      2.00000
    188     -14.8430      2.00000
    189     -14.8281      2.00000
    190     -14.7960      2.00000
    191     -14.7734      2.00000
    192     -14.7628      2.00000
    193     -14.7611      2.00000
    194     -14.7286      2.00000
    195     -14.7136      2.00000
    196     -14.5719      2.00000
    197     -14.5237      2.00000
    198     -14.4592      2.00000
    199      -6.9580      2.00000
    200      -5.4160      2.00000
    201      -5.3274      2.00000
    202      -5.2205      2.00000
    203      -5.1031      2.00000
    204      -5.0664      2.00000
    205      -4.9961      2.00000
    206      -4.9737      2.00000
    207      -4.9627      2.00000
    208      -4.9318      2.00000
    209      -4.8835      2.00000
    210      -4.8005      2.00000
    211      -4.7895      2.00000
    212      -4.7545      2.00000
    213      -4.7052      2.00000
    214      -4.6779      2.00000
    215      -4.6601      2.00000
    216      -4.6033      2.00000
    217      -4.5382      2.00000
    218      -3.6801      2.00000
    219      -3.4938      2.00000
    220      -3.3791      2.00000
    221      -3.2539      2.00000
    222      -3.2360      2.00000
    223      -3.1350      2.00000
    224      -3.1177      2.00000
    225      -3.0864      2.00000
    226      -3.0697      2.00000
    227      -3.0460      2.00000
    228      -3.0126      2.00000
    229      -2.9897      2.00000
    230      -2.9735      2.00000
    231      -2.9625      2.00000
    232      -2.9461      2.00000
    233      -2.9248      2.00000
    234      -2.8955      2.00000
    235      -2.8723      2.00000
    236      -2.8455      2.00000
    237      -2.8018      2.00000
    238      -2.7867      2.00000
    239      -2.7653      2.00000
    240      -2.7437      2.00000
    241      -2.7383      2.00000
    242      -2.7349      2.00000
    243      -2.7207      2.00000
    244      -2.7092      2.00000
    245      -2.6864      2.00000
    246      -2.6674      2.00000
    247      -2.6579      2.00000
    248      -2.6298      2.00000
    249      -2.6254      2.00000
    250      -2.5988      2.00000
    251      -2.5902      2.00000
    252      -2.5610      2.00000
    253      -2.5578      2.00000
    254      -2.5508      2.00000
    255      -2.5138      2.00000
    256      -2.4984      2.00000
    257      -2.4760      2.00000
    258      -2.4420      2.00000
    259      -2.4206      2.00000
    260      -2.4071      2.00000
    261      -2.3943      2.00000
    262      -2.3827      2.00000
    263      -2.3460      2.00000
    264      -2.3328      2.00000
    265      -2.2965      2.00000
    266      -2.2731      2.00000
    267      -2.2612      2.00000
    268      -2.2262      2.00000
    269      -2.2072      2.00000
    270      -2.1820      2.00000
    271      -2.1748      2.00000
    272      -2.1441      2.00000
    273      -2.1185      2.00000
    274      -2.0859      2.00000
    275      -2.0354      2.00000
    276      -1.9703      2.00000
    277      -1.7485      2.00000
    278      -1.6515      2.00000
    279      -1.2154      2.00000
    280      -1.1311      2.00000
    281      -1.0536      2.00000
    282      -1.0478      2.00000
    283      -1.0020      2.00000
    284      -0.9677      2.00000
    285      -0.9482      2.00000
    286      -0.8696      2.00000
    287      -0.8548      2.00000
    288      -0.8084      2.00000
    289      -0.7992      2.00000
    290      -0.7797      2.00000
    291      -0.7626      2.00000
    292      -0.7388      2.00000
    293      -0.7162      2.00000
    294      -0.7030      2.00000
    295      -0.6974      2.00000
    296      -0.6789      2.00000
    297      -0.6645      2.00000
    298      -0.6329      2.00000
    299      -0.6240      2.00000
    300      -0.6185      2.00000
    301      -0.6075      2.00000
    302      -0.5592      2.00000
    303      -0.5469      2.00000
    304      -0.5357      2.00000
    305      -0.5207      2.00000
    306      -0.4908      2.00000
    307      -0.4618      2.00000
    308      -0.4490      2.00000
    309      -0.4364      2.00000
    310      -0.4263      2.00000
    311      -0.3851      2.00000
    312      -0.3747      2.00000
    313      -0.3660      2.00000
    314      -0.3477      2.00000
    315      -0.3410      2.00000
    316      -0.3134      2.00000
    317      -0.3069      2.00000
    318      -0.2992      2.00000
    319      -0.2863      2.00000
    320      -0.2784      2.00000
    321      -0.2670      2.00000
    322      -0.2345      2.00000
    323      -0.2263      2.00000
    324      -0.2140      2.00000
    325      -0.2079      2.00000
    326      -0.1967      2.00000
    327      -0.1783      2.00000
    328      -0.1606      2.00000
    329      -0.1390      2.00000
    330      -0.1294      2.00000
    331      -0.1162      2.00000
    332      -0.1138      2.00000
    333      -0.0870      2.00000
    334      -0.0641      2.00000
    335      -0.0414      2.00000
    336      -0.0068      2.00000
    337       0.0037      2.00000
    338       0.0165      2.00000
    339       0.0483      2.00000
    340       0.0536      2.00000
    341       0.0688      2.00000
    342       0.0871      2.00000
    343       0.0988      2.00000
    344       0.1282      2.00000
    345       0.1538      2.00000
    346       0.1792      2.00000
    347       0.2040      2.00000
    348       0.2162      2.00000
    349       0.2201      2.00000
    350       0.2462      2.00000
    351       0.2567      2.00000
    352       0.2823      2.00000
    353       0.3045      2.00000
    354       0.3365      2.00000
    355       0.3472      2.00000
    356       0.3826      2.00000
    357       0.4100      2.00000
    358       0.4179      2.00000
    359       0.4489      2.00000
    360       0.4771      2.00000
    361       0.4950      2.00000
    362       0.5259      2.00000
    363       0.5485      2.00000
    364       0.5605      2.00000
    365       0.6444      2.00000
    366       0.6760      2.00000
    367       0.6944      2.00000
    368       0.7087      2.00000
    369       0.7217      2.00000
    370       0.8624      2.00000
    371       0.8757      2.00000
    372       0.9061      2.00000
    373       0.9422      2.00000
    374       0.9815      2.00000
    375       1.0028      2.00000
    376       1.0137      2.00000
    377       1.0537      2.00000
    378       1.0665      2.00000
    379       1.0736      2.00000
    380       1.1093      2.00000
    381       1.1155      2.00000
    382       1.1204      2.00000
    383       1.1701      2.00000
    384       1.1739      2.00000
    385       1.2097      2.00000
    386       1.2201      2.00000
    387       1.2271      2.00000
    388       1.2423      2.00000
    389       1.2496      2.00000
    390       1.2656      2.00000
    391       1.2769      2.00000
    392       1.2868      2.00000
    393       1.3076      2.00000
    394       1.3327      2.00000
    395       1.3462      2.00000
    396       1.3559      2.00000
    397       1.3696      2.00000
    398       1.3909      2.00000
    399       1.4063      2.00000
    400       1.4084      2.00000
    401       1.4167      2.00000
    402       1.4310      2.00000
    403       1.4374      2.00000
    404       1.4588      2.00000
    405       1.4766      2.00000
    406       1.4820      2.00000
    407       1.4994      2.00000
    408       1.5075      2.00000
    409       1.5251      2.00000
    410       1.5433      2.00000
    411       1.5555      2.00000
    412       1.5703      2.00000
    413       1.5991      2.00000
    414       1.6037      2.00000
    415       1.6153      2.00000
    416       1.6175      2.00000
    417       1.6504      2.00000
    418       1.6562      2.00000
    419       1.6908      2.00000
    420       1.7082      2.00000
    421       1.7179      2.00000
    422       1.7344      2.00000
    423       1.7626      2.00000
    424       1.7790      2.00000
    425       1.7993      2.00000
    426       1.8105      2.00000
    427       1.8357      2.00000
    428       1.8788      2.00000
    429       1.9317      2.00000
    430       1.9638      2.00000
    431       1.9927      2.00000
    432       2.0400      2.00000
    433       7.1640      0.00000
    434       7.9428      0.00000
    435       7.9638      0.00000
    436       8.0702      0.00000
    437       8.1001      0.00000
    438       8.1450      0.00000
    439       8.2923      0.00000
    440       8.3113      0.00000
    441       8.3916      0.00000
    442       8.4684      0.00000
    443       8.4914      0.00000
    444       8.5118      0.00000
    445       8.5503      0.00000
    446       8.5780      0.00000
    447       8.5951      0.00000
    448       8.6143      0.00000
    449       8.6501      0.00000
    450       8.6731      0.00000
    451       8.6816      0.00000
    452       8.7280      0.00000
    453       8.7448      0.00000
    454       8.8003      0.00000
    455       8.8227      0.00000
    456       8.8348      0.00000
    457       8.8601      0.00000
    458       8.8775      0.00000
    459       8.9004      0.00000
    460       8.9368      0.00000
    461       8.9596      0.00000
    462       8.9776      0.00000
    463       9.0039      0.00000
    464       9.0068      0.00000
    465       9.0192      0.00000
    466       9.0460      0.00000
    467       9.0563      0.00000
    468       9.0954      0.00000
    469       9.1012      0.00000
    470       9.1169      0.00000
    471       9.1392      0.00000
    472       9.1609      0.00000
    473       9.1810      0.00000
    474       9.1971      0.00000
    475       9.2131      0.00000
    476       9.2227      0.00000
    477       9.2250      0.00000
    478       9.2414      0.00000
    479       9.2498      0.00000
    480       9.2675      0.00000
    481       9.2821      0.00000
    482       9.2951      0.00000
    483       9.3269      0.00000
    484       9.3367      0.00000
    485       9.3521      0.00000
    486       9.3622      0.00000
    487       9.3659      0.00000
    488       9.3863      0.00000
    489       9.3974      0.00000
    490       9.4197      0.00000
    491       9.4208      0.00000
    492       9.4330      0.00000
    493       9.4709      0.00000
    494       9.4743      0.00000
    495       9.4979      0.00000
    496       9.5133      0.00000
    497       9.5310      0.00000
    498       9.5447      0.00000
    499       9.5614      0.00000
    500       9.5616      0.00000
    501       9.5789      0.00000
    502       9.5812      0.00000
    503       9.6013      0.00000
    504       9.6157      0.00000
    505       9.6243      0.00000
    506       9.6380      0.00000
    507       9.6577      0.00000
    508       9.6701      0.00000
    509       9.6908      0.00000
    510       9.7026      0.00000
    511       9.7066      0.00000
    512       9.7157      0.00000
    513       9.7262      0.00000
    514       9.7551      0.00000
    515       9.7644      0.00000
    516       9.7828      0.00000
    517       9.7990      0.00000
    518       9.8167      0.00000
    519       9.8310      0.00000
    520       9.8420      0.00000
    521       9.8583      0.00000
    522       9.8726      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.087   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.087  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16931.92010-16782.77099-15842.13790    39.43445   -13.00846   -50.96872
  Hartree  5569.12647  5636.67952  6094.89580    18.00773     3.11964   -22.67602
  E(xc)   -4053.76218 -4053.15711 -4048.86921     0.17867    -0.22891    -0.11702
  Local   -1915.13234 -2110.68461 -3454.06007   -48.74098    -1.23194    66.96340
  n-local -2183.59373 -2182.90940 -2199.75819     1.31009     0.97992    -0.44907
  augment  1164.25823  1162.86526  1165.40822    -0.74794     0.57691     0.51007
  Kinetic 15138.31432 15114.46417 15071.26421   -14.01520     9.02038     6.41173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80584   -51.60968   -49.35367    -4.57318    -0.77246    -0.32563
  in kB     -47.72591   -50.46772   -48.26162    -4.47199    -0.75537    -0.31842
  external pressure =      -48.82 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.375E+01 0.979E+02   -.113E+03 0.582E+01 -.125E+03   0.178E+02 -.957E+01 0.266E+02   0.777E-05 -.262E-04 0.231E-03
   0.994E+02 -.712E+00 0.105E+03   -.120E+03 0.815E+01 -.131E+03   0.205E+02 -.744E+01 0.264E+02   -.888E-04 -.802E-04 0.502E-03
   0.105E+03 0.445E+01 0.892E+02   -.123E+03 0.561E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   -.633E-04 0.721E-06 -.659E-03
   -.891E+02 0.296E+01 -.959E+02   0.105E+03 -.143E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   -.104E-03 -.111E-04 0.209E-03
   -.108E+03 -.523E+00 -.104E+03   0.127E+03 -.866E+01 0.131E+03   -.188E+02 0.918E+01 -.275E+02   -.270E-03 -.115E-03 -.556E-03
   -.889E+02 -.182E+01 -.103E+03   0.106E+03 -.873E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.210E-04 -.595E-04 0.334E-03
   -.501E+02 0.789E+02 0.978E+02   0.509E+02 -.988E+02 -.124E+03   -.855E+00 0.199E+02 0.266E+02   0.307E-04 0.308E-04 0.232E-03
   -.581E+02 0.799E+02 0.105E+03   0.623E+02 -.101E+03 -.131E+03   -.424E+01 0.208E+02 0.268E+02   -.816E-05 0.326E-04 0.493E-03
   -.584E+02 0.896E+02 0.852E+02   0.588E+02 -.110E+03 -.110E+03   -.384E+00 0.203E+02 0.250E+02   0.270E-03 -.274E-04 -.612E-03
   0.422E+02 -.730E+02 -.924E+02   -.407E+02 0.925E+02 0.119E+03   -.152E+01 -.196E+02 -.263E+02   0.175E-03 -.326E-04 0.230E-03
   0.661E+02 -.853E+02 -.104E+03   -.685E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   0.131E-03 -.881E-04 -.561E-03
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.951E+02 0.131E+03   -.620E+00 -.197E+02 -.274E+02   0.529E-04 -.521E-05 0.360E-03
   -.419E+02 -.821E+02 0.986E+02   0.587E+02 0.921E+02 -.125E+03   -.168E+02 -.100E+02 0.269E+02   -.157E-04 0.282E-04 0.227E-03
   -.395E+02 -.836E+02 0.101E+03   0.567E+02 0.933E+02 -.129E+03   -.172E+02 -.974E+01 0.275E+02   0.486E-04 0.368E-03 0.471E-03
   -.449E+02 -.900E+02 0.993E+02   0.620E+02 0.995E+02 -.125E+03   -.172E+02 -.949E+01 0.259E+02   -.604E-04 0.244E-03 -.588E-03
   0.389E+02 0.714E+02 -.107E+03   -.558E+02 -.790E+02 0.134E+03   0.169E+02 0.760E+01 -.276E+02   0.675E-06 0.163E-03 0.177E-03
   0.512E+02 0.768E+02 -.981E+02   -.687E+02 -.857E+02 0.126E+03   0.175E+02 0.888E+01 -.277E+02   0.961E-04 0.341E-03 -.836E-03
   0.414E+02 0.768E+02 -.104E+03   -.587E+02 -.858E+02 0.132E+03   0.173E+02 0.899E+01 -.278E+02   -.270E-04 -.242E-04 0.287E-03
   -.913E+02 -.513E+01 0.100E+03   0.109E+03 -.395E+01 -.127E+03   -.174E+02 0.907E+01 0.273E+02   0.894E-04 0.278E-04 -.115E-03
   -.969E+02 -.263E+01 0.103E+03   0.113E+03 -.735E+01 -.131E+03   -.162E+02 0.999E+01 0.287E+02   -.190E-03 -.193E-03 0.184E-05
   -.926E+02 -.164E+01 0.998E+02   0.110E+03 -.799E+01 -.126E+03   -.171E+02 0.962E+01 0.263E+02   -.474E-04 -.637E-04 0.695E-04
   0.851E+02 -.256E+00 -.104E+03   -.101E+03 0.109E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.361E-04 -.842E-05 -.133E-03
   0.867E+02 -.574E+01 -.872E+02   -.101E+03 0.170E+02 0.115E+03   0.146E+02 -.113E+02 -.273E+02   -.234E-03 0.407E-05 0.354E-03
   0.849E+02 0.467E+01 -.105E+03   -.101E+03 0.546E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.247E-04 0.108E-03 -.218E-03
   0.524E+02 -.788E+02 0.996E+02   -.528E+02 0.989E+02 -.127E+03   0.363E+00 -.201E+02 0.272E+02   -.497E-04 0.384E-04 -.161E-03
   0.587E+02 -.768E+02 0.103E+03   -.581E+02 0.962E+02 -.131E+03   -.581E+00 -.194E+02 0.283E+02   0.208E-03 0.422E-04 0.242E-04
   0.502E+02 -.791E+02 0.100E+03   -.502E+02 0.987E+02 -.127E+03   0.242E-01 -.196E+02 0.266E+02   0.492E-04 -.636E-04 0.792E-04
   -.440E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.131E+03   0.136E+01 0.193E+02 -.272E+02   0.428E-04 -.592E-05 -.140E-03
   -.439E+02 0.804E+02 -.822E+02   0.406E+02 -.995E+02 0.108E+03   0.331E+01 0.191E+02 -.259E+02   0.291E-03 0.106E-04 0.313E-03
   -.476E+02 0.755E+02 -.104E+03   0.468E+02 -.952E+02 0.132E+03   0.829E+00 0.198E+02 -.282E+02   0.114E-04 0.618E-04 -.248E-03
   0.413E+02 0.840E+02 0.100E+03   -.580E+02 -.958E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.404E-04 0.280E-04 -.151E-03
   0.494E+02 0.735E+02 0.103E+03   -.661E+02 -.849E+02 -.129E+03   0.166E+02 0.112E+02 0.258E+02   0.978E-04 0.133E-02 -.493E-04
   0.454E+02 0.814E+02 0.963E+02   -.626E+02 -.914E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.587E-04 0.146E-03 0.193E-04
   -.441E+02 -.756E+02 -.103E+03   0.617E+02 0.847E+02 0.130E+03   -.176E+02 -.907E+01 -.270E+02   0.309E-04 0.103E-04 -.115E-03
   -.501E+02 -.689E+02 -.965E+02   0.678E+02 0.776E+02 0.122E+03   -.177E+02 -.872E+01 -.253E+02   -.155E-04 0.398E-03 0.479E-03
   -.419E+02 -.809E+02 -.102E+03   0.595E+02 0.909E+02 0.130E+03   -.177E+02 -.999E+01 -.279E+02   -.722E-04 -.260E-03 -.126E-03
   -.654E+02 -.238E+02 -.392E+01   0.911E+02 0.429E+02 0.425E+01   -.257E+02 -.191E+02 -.322E+00   0.664E-04 0.605E-04 -.113E-04
   -.745E+02 -.244E+02 -.191E+01   0.100E+03 0.439E+02 0.306E+01   -.259E+02 -.195E+02 -.113E+01   0.101E-03 0.855E-04 0.449E-03
   -.652E+02 -.244E+02 -.266E+01   0.912E+02 0.432E+02 0.315E+01   -.260E+02 -.188E+02 -.487E+00   0.226E-03 0.726E-04 -.543E-03
   0.630E+02 0.251E+02 0.225E+01   -.889E+02 -.440E+02 -.256E+01   0.259E+02 0.189E+02 0.308E+00   0.106E-03 0.632E-04 -.424E-04
   0.744E+02 0.232E+02 0.564E+01   -.986E+02 -.442E+02 -.625E+01   0.242E+02 0.210E+02 0.605E+00   -.132E-03 0.108E-03 -.195E-03
   0.637E+02 0.233E+02 -.642E+00   -.894E+02 -.425E+02 0.689E+00   0.257E+02 0.192E+02 -.466E-01   0.780E-04 0.729E-04 0.268E-03
   0.523E+02 -.412E+02 -.389E+01   -.818E+02 0.539E+02 0.399E+01   0.295E+02 -.128E+02 -.104E+00   -.706E-04 0.432E-04 0.646E-05
   0.540E+02 -.326E+02 -.861E+00   -.835E+02 0.459E+02 0.689E+00   0.295E+02 -.133E+02 0.179E+00   -.700E-04 -.105E-04 0.468E-03
   0.512E+02 -.468E+02 -.107E-01   -.804E+02 0.598E+02 0.562E+00   0.292E+02 -.131E+02 -.560E+00   -.134E-03 0.432E-04 -.479E-03
   -.520E+02 0.476E+02 0.135E+01   0.812E+02 -.603E+02 -.187E+01   -.291E+02 0.127E+02 0.516E+00   -.639E-04 0.996E-04 -.408E-04
   -.581E+02 0.192E+02 0.753E+01   0.889E+02 -.295E+02 -.807E+01   -.308E+02 0.102E+02 0.555E+00   -.194E-04 0.658E-03 -.364E-03
   -.525E+02 0.429E+02 -.640E+00   0.820E+02 -.556E+02 0.532E+00   -.295E+02 0.127E+02 0.113E+00   -.122E-03 0.815E-04 0.222E-03
   0.110E+02 0.663E+02 0.714E+00   -.730E+01 -.982E+02 -.963E+00   -.374E+01 0.318E+02 0.251E+00   0.202E-04 -.923E-04 0.227E-04
   0.603E+00 0.673E+02 0.889E+01   0.425E+01 -.990E+02 -.917E+01   -.482E+01 0.318E+02 0.265E+00   -.316E-03 -.149E-03 0.599E-03
   0.102E+02 0.694E+02 0.100E+01   -.660E+01 -.101E+03 -.965E+00   -.363E+01 0.318E+02 -.431E-01   0.314E-04 -.172E-03 -.490E-03
   -.869E+01 -.703E+02 -.831E+01   0.518E+01 0.102E+03 0.905E+01   0.351E+01 -.320E+02 -.748E+00   0.383E-04 -.782E-04 -.302E-04
   0.511E+01 -.633E+02 0.334E+00   -.116E+02 0.948E+02 -.368E+00   0.653E+01 -.315E+02 0.395E-01   -.276E-03 -.133E-03 -.280E-03
   -.104E+02 -.663E+02 -.393E+01   0.662E+01 0.981E+02 0.434E+01   0.379E+01 -.319E+02 -.407E+00   0.232E-04 -.105E-03 0.243E-03
   -.859E+02 0.128E+02 0.181E+01   0.114E+03 0.198E+01 -.276E+01   -.285E+02 -.148E+02 0.948E+00   -.167E-04 -.302E-04 0.207E-05
   -.825E+02 0.333E+01 0.269E+02   0.110E+03 0.122E+02 -.307E+02   -.279E+02 -.156E+02 0.379E+01   -.369E-04 -.339E-04 0.534E-03
   -.874E+02 0.145E+02 0.374E+00   0.116E+03 0.457E+00 -.969E+00   -.285E+02 -.149E+02 0.605E+00   -.613E-04 -.155E-04 -.566E-03
   0.849E+02 -.142E+02 -.173E+01   -.113E+03 -.601E+00 0.124E+01   0.286E+02 0.148E+02 0.496E+00   -.688E-05 -.173E-04 -.103E-03
   0.639E+02 0.727E+01 -.130E+02   -.900E+02 -.239E+02 0.148E+02   0.261E+02 0.167E+02 -.187E+01   -.106E-03 -.808E-04 -.980E-04
   0.854E+02 -.132E+02 0.748E+00   -.114E+03 -.162E+01 -.110E+01   0.284E+02 0.148E+02 0.359E+00   -.234E-05 -.497E-04 0.186E-03
   0.324E+02 -.804E+02 0.302E+01   -.595E+02 0.976E+02 -.409E+01   0.270E+02 -.172E+02 0.108E+01   0.305E-04 0.394E-04 -.627E-05
   0.365E+02 -.732E+02 0.119E+02   -.638E+02 0.901E+02 -.148E+02   0.273E+02 -.169E+02 0.296E+01   0.139E-03 -.597E-04 0.483E-03
   0.324E+02 -.847E+02 0.296E+01   -.596E+02 0.102E+03 -.383E+01   0.272E+02 -.175E+02 0.887E+00   0.428E-04 0.876E-05 -.610E-03
   -.339E+02 0.839E+02 -.107E+01   0.611E+02 -.101E+03 0.473E+00   -.272E+02 0.175E+02 0.607E+00   0.386E-04 0.408E-04 -.128E-03
   -.506E+02 0.562E+02 -.200E+01   0.784E+02 -.699E+02 0.325E+01   -.279E+02 0.138E+02 -.127E+01   0.266E-03 -.108E-03 -.490E-04
   -.315E+02 0.806E+02 -.205E+01   0.585E+02 -.979E+02 0.202E+01   -.270E+02 0.172E+02 0.394E-01   0.601E-04 0.212E-04 0.204E-03
   0.551E+02 0.676E+02 -.362E+01   -.566E+02 -.997E+02 0.336E+01   0.144E+01 0.321E+02 0.266E+00   -.270E-04 0.393E-04 -.354E-04
   0.679E+02 0.726E+02 -.292E+01   -.707E+02 -.105E+03 0.315E+01   0.280E+01 0.323E+02 -.208E+00   0.787E-04 0.691E-04 0.308E-03
   0.554E+02 0.657E+02 -.270E+01   -.570E+02 -.979E+02 0.310E+01   0.152E+01 0.322E+02 -.376E+00   -.935E-04 0.114E-03 -.686E-03
   -.526E+02 -.668E+02 0.990E+01   0.540E+02 0.986E+02 -.121E+02   -.141E+01 -.319E+02 0.221E+01   -.967E-05 0.291E-04 -.132E-03
   -.426E+02 -.613E+02 0.147E+02   0.424E+02 0.926E+02 -.166E+02   0.222E+00 -.314E+02 0.183E+01   -.662E-04 0.207E-03 0.212E-03
   -.546E+02 -.683E+02 0.378E+01   0.560E+02 0.100E+03 -.463E+01   -.139E+01 -.321E+02 0.856E+00   -.191E-04 0.158E-04 0.193E-03
   -.122E+00 0.245E+00 0.286E+02   0.220E+00 0.903E-01 -.615E+02   -.985E-01 -.336E+00 0.329E+02   0.291E-05 -.189E-04 0.306E-04
   -.164E+02 -.389E+02 0.149E+02   0.258E+02 0.603E+02 -.374E+02   -.934E+01 -.213E+02 0.224E+02   -.370E-03 -.925E-03 0.237E-02
   0.173E+01 0.284E+01 0.441E+02   -.188E+01 -.279E+01 -.770E+02   0.157E+00 -.489E-01 0.330E+02   -.154E-04 0.482E-05 -.617E-03
   0.488E+00 -.919E+00 0.256E+02   -.716E-01 0.213E+01 -.583E+02   -.422E+00 -.122E+01 0.328E+02   0.231E-04 0.241E-04 -.268E-03
   0.258E+02 0.550E+02 -.680E+01   -.406E+02 -.926E+02 -.125E+01   0.148E+02 0.377E+02 0.794E+01   -.590E-03 -.750E-03 0.628E-04
   0.124E+00 0.395E+00 0.319E+02   -.176E+00 -.274E+00 -.648E+02   0.522E-01 -.121E+00 0.329E+02   0.146E-05 -.171E-04 0.352E-03
   0.106E+03 0.449E+02 -.994E+00   -.104E+03 -.457E+02 0.103E+01   -.192E+01 0.826E+00 -.302E-01   -.451E-04 0.556E-04 0.262E-04
   0.984E+02 0.372E+02 0.937E+00   -.962E+02 -.376E+02 -.122E+01   -.217E+01 0.425E+00 0.266E+00   0.649E-04 0.574E-03 0.125E-02
   0.110E+03 0.476E+02 0.134E+02   -.108E+03 -.484E+02 -.127E+02   -.184E+01 0.775E+00 -.714E+00   0.235E-04 0.484E-03 -.107E-02
   -.107E+03 -.474E+02 -.372E+01   0.105E+03 0.482E+02 0.332E+01   0.197E+01 -.783E+00 0.403E+00   0.133E-04 0.119E-03 -.194E-03
   -.108E+03 -.572E+02 0.221E+01   0.105E+03 0.563E+02 -.183E+01   0.262E+01 0.854E+00 -.393E+00   -.206E-03 0.109E-03 -.323E-03
   -.108E+03 -.479E+02 0.104E+02   0.106E+03 0.486E+02 -.986E+01   0.199E+01 -.774E+00 -.504E+00   -.802E-04 -.381E-04 0.443E-03
   -.957E+02 0.699E+02 0.634E+00   0.953E+02 -.678E+02 -.601E+00   0.327E+00 -.212E+01 -.323E-01   0.333E-04 -.816E-04 0.788E-04
   -.911E+02 0.573E+02 -.222E+01   0.908E+02 -.555E+02 0.122E+01   0.248E+00 -.177E+01 0.981E+00   0.113E-03 -.137E-03 0.127E-02
   -.964E+02 0.757E+02 0.178E+02   0.963E+02 -.736E+02 -.171E+02   0.103E+00 -.204E+01 -.716E+00   -.267E-03 -.183E-03 -.958E-03
   0.889E+02 -.743E+02 -.275E+01   -.887E+02 0.721E+02 0.245E+01   -.215E+00 0.213E+01 0.304E+00   0.377E-04 -.863E-04 -.200E-03
   0.120E+03 -.546E+02 0.229E+01   -.117E+03 0.525E+02 -.203E+01   -.305E+01 0.211E+01 -.260E+00   0.173E-03 -.349E-03 -.435E-03
   0.954E+02 -.695E+02 0.748E+01   -.951E+02 0.674E+02 -.698E+01   -.318E+00 0.210E+01 -.493E+00   -.332E-05 -.495E-04 0.452E-03
   -.109E+02 -.118E+03 0.176E+01   0.932E+01 0.116E+03 -.167E+01   0.162E+01 0.134E+01 -.846E-01   0.348E-04 0.239E-04 0.755E-04
   0.857E+01 -.106E+03 -.279E+01   -.951E+01 0.104E+03 0.201E+01   0.905E+00 0.147E+01 0.761E+00   0.430E-03 0.227E-03 0.116E-02
   -.881E+01 -.119E+03 0.205E+02   0.717E+01 0.117E+03 -.198E+02   0.163E+01 0.118E+01 -.739E+00   0.158E-03 -.253E-03 -.912E-03
   0.150E+02 0.113E+03 -.883E+01   -.133E+02 -.111E+03 0.830E+01   -.174E+01 -.129E+01 0.533E+00   0.107E-03 0.801E-04 -.200E-03
   -.340E+02 0.121E+03 0.281E+01   0.332E+02 -.118E+03 -.277E+01   0.731E+00 -.345E+01 -.360E-01   0.811E-03 0.113E-03 -.477E-03
   0.119E+02 0.118E+03 0.749E+01   -.103E+02 -.116E+03 -.700E+01   -.164E+01 -.131E+01 -.486E+00   0.735E-04 0.505E-04 0.428E-03
   0.140E+01 0.614E+01 -.626E+02   -.109E+01 -.615E+01 0.622E+02   -.317E+00 0.323E-02 0.463E+00   -.639E-04 0.107E-04 0.569E-03
   -.122E+02 0.258E+01 -.393E+02   0.119E+02 -.262E+01 0.400E+02   0.330E+00 0.256E-01 -.712E+00   0.145E-03 0.160E-04 -.119E-02
   0.165E+01 0.101E+01 -.523E+02   -.160E+01 -.996E+00 0.527E+02   -.562E-01 -.202E-01 -.358E+00   0.112E-04 0.237E-04 0.488E-03
   0.338E+01 0.154E+02 0.390E+02   -.330E+01 -.150E+02 -.398E+02   -.937E-01 -.337E+00 0.750E+00   0.113E-03 -.267E-04 0.561E-03
   0.246E+01 -.749E+01 0.646E+02   -.273E+01 0.749E+01 -.638E+02   0.261E+00 -.589E-03 -.861E+00   -.118E-03 0.126E-03 -.120E-02
   -.484E+00 -.436E+00 0.517E+02   0.499E+00 0.432E+00 -.516E+02   -.155E-01 0.503E-02 -.640E-01   -.668E-05 0.462E-04 0.521E-03
   0.474E+01 0.124E+01 -.637E+02   -.460E+01 -.125E+01 0.635E+02   -.138E+00 -.400E-02 0.219E+00   -.239E-05 0.101E-03 -.304E-03
   0.826E+01 -.185E+02 -.514E+02   -.857E+01 0.182E+02 0.508E+02   0.306E+00 0.262E+00 0.568E+00   -.507E-04 0.110E-03 0.601E-03
   0.225E+01 0.433E+00 -.414E+02   -.220E+01 -.426E+00 0.423E+02   -.433E-01 -.143E-01 -.913E+00   -.833E-04 0.146E-03 -.219E-03
   -.627E+01 0.290E+01 0.420E+02   0.622E+01 -.289E+01 -.425E+02   0.451E-01 -.865E-02 0.452E+00   0.161E-04 0.989E-05 -.314E-03
   -.156E+02 0.255E+02 0.429E+02   0.155E+02 -.253E+02 -.438E+02   0.522E-01 -.205E+00 0.910E+00   0.770E-04 -.204E-03 0.615E-03
   -.327E+01 -.165E+01 0.655E+02   0.317E+01 0.166E+01 -.648E+02   0.930E-01 -.139E-01 -.625E+00   0.868E-04 -.392E-04 -.262E-03
   0.102E+02 0.410E+02 -.266E+00   -.112E+02 -.402E+02 0.410E+00   0.100E+01 -.752E+00 -.154E+00   0.195E-05 -.496E-04 0.453E-04
   0.784E+01 0.321E+02 0.112E+02   -.898E+01 -.315E+02 -.112E+02   0.116E+01 -.581E+00 -.613E-01   0.294E-04 -.978E-04 0.393E-03
   0.857E+01 0.434E+02 -.170E+01   -.954E+01 -.426E+02 0.219E+01   0.993E+00 -.859E+00 -.485E+00   0.743E-04 -.965E-04 -.389E-03
   -.687E+01 -.432E+02 -.262E+00   0.787E+01 0.423E+02 0.157E+00   -.100E+01 0.836E+00 0.100E+00   0.142E-05 -.910E-04 -.447E-04
   -.202E+02 -.365E+02 -.203E+01   0.220E+02 0.354E+02 0.195E+01   -.178E+01 0.107E+01 0.976E-01   0.239E-04 -.134E-03 -.180E-03
   -.974E+01 -.414E+02 0.715E+00   0.108E+02 0.406E+02 -.329E+00   -.103E+01 0.772E+00 -.396E+00   0.858E-05 -.637E-04 0.233E-03
   -.409E+02 -.130E+02 -.760E-01   0.407E+02 0.117E+02 0.222E+00   0.174E+00 0.129E+01 -.152E+00   -.325E-06 0.316E-04 0.641E-04
   -.402E+02 -.117E+02 0.704E+01   0.401E+02 0.105E+02 -.737E+01   0.105E+00 0.117E+01 0.335E+00   0.221E-04 0.530E-04 0.431E-03
   -.427E+02 -.136E+02 -.176E+01   0.423E+02 0.124E+02 0.243E+01   0.339E+00 0.122E+01 -.661E+00   0.380E-04 0.832E-04 -.376E-03
   0.412E+02 0.144E+02 0.174E+01   -.410E+02 -.132E+02 -.175E+01   -.261E+00 -.124E+01 0.942E-02   -.124E-04 0.161E-04 -.298E-04
   0.494E+02 0.285E+01 0.991E+00   -.494E+02 -.729E+00 -.895E+00   -.926E-01 -.212E+01 -.940E-01   0.479E-04 0.475E-04 -.220E-03
   0.413E+02 0.122E+02 0.103E+00   -.412E+02 -.109E+02 0.224E+00   -.161E+00 -.129E+01 -.341E+00   0.284E-05 0.169E-04 0.212E-03
   0.316E+02 -.281E+02 -.186E+01   -.304E+02 0.286E+02 0.201E+01   -.115E+01 -.499E+00 -.164E+00   -.327E-04 -.196E-05 0.467E-04
   0.303E+02 -.238E+02 -.210E+01   -.297E+02 0.241E+02 0.151E+01   -.628E+00 -.318E+00 0.593E+00   -.107E-03 0.594E-05 0.411E-03
   0.321E+02 -.331E+02 0.882E+00   -.309E+02 0.334E+02 -.276E+00   -.126E+01 -.389E+00 -.602E+00   -.112E-03 -.433E-04 -.444E-03
   -.302E+02 0.285E+02 -.249E+00   0.290E+02 -.291E+02 0.154E+00   0.127E+01 0.595E+00 0.877E-01   -.983E-04 -.549E-04 -.318E-04
   -.205E+02 0.161E+02 0.941E+01   0.198E+02 -.173E+02 -.844E+01   0.700E+00 0.114E+01 -.941E+00   -.170E-03 0.533E-04 -.259E-03
   -.319E+02 0.289E+02 0.153E-01   0.307E+02 -.294E+02 0.441E+00   0.121E+01 0.491E+00 -.463E+00   -.221E-04 0.377E-04 0.246E-03
   0.111E+01 0.185E+01 -.757E+02   -.123E+01 -.213E+01 0.835E+02   0.108E+00 0.265E+00 -.783E+01   -.175E-05 -.765E-05 0.214E-04
   -.682E+01 -.174E+02 -.710E+02   0.808E+01 0.207E+02 0.784E+02   -.125E+01 -.315E+01 -.737E+01   -.280E-04 -.133E-04 -.897E-04
   -.138E+00 0.163E+00 -.754E+02   0.151E+00 -.186E+00 0.833E+02   -.137E-01 0.214E-01 -.784E+01   0.682E-06 -.180E-05 0.553E-04
   0.203E+00 0.706E+00 -.753E+02   -.233E+00 -.781E+00 0.832E+02   0.273E-01 0.723E-01 -.785E+01   -.136E-06 -.434E-05 -.190E-04
   -.113E+02 -.261E+02 0.513E+02   0.132E+02 0.311E+02 -.569E+02   -.185E+01 -.478E+01 0.559E+01   -.208E-04 0.367E-05 -.739E-04
   -.354E-01 0.676E+00 -.745E+02   0.521E-01 -.736E+00 0.824E+02   -.205E-01 0.548E-01 -.784E+01   -.149E-05 -.900E-06 -.177E-05
   0.153E+02 0.309E+02 -.552E+02   -.175E+02 -.358E+02 0.608E+02   0.220E+01 0.502E+01 -.552E+01   0.219E-04 0.484E-04 0.826E-04
 -----------------------------------------------------------------------------------------------
   -.192E+01 -.117E+02 -.121E+03   -.380E-12 -.220E-12 -.135E-12   0.191E+01 0.117E+02 0.121E+03   0.465E-03 0.222E-02 0.163E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84593      0.70613      0.42653         0.003073     -0.001770      0.009142
      2.68832      0.61547      7.40899         0.021118      0.000971     -0.010346
      2.84190      0.68834     14.24224         0.008037      0.002207      0.000576
      1.89447      7.54755      6.38902         0.008001     -0.004604     -0.006277
      2.03857      7.57204     13.26922         0.021372     -0.005510     -0.007731
      1.89106      7.55974     20.20732         0.009272     -0.002932      0.008990
      7.57201      2.12675      0.43957        -0.001678      0.004503      0.009388
      7.69801      2.08294      7.41894        -0.008061      0.007945     -0.008789
      7.50614      2.12009     14.26918        -0.022808      0.007606      0.001969
     -2.65354      6.12945      6.35717        -0.015560      0.001899     -0.000677
     -2.85176      6.22486     13.24404        -0.006731      0.002118     -0.008349
     -2.70991      6.14204     20.19497        -0.005683      0.006913      0.007493
      3.95463      5.47048      0.42169        -0.004728     -0.006142      0.007606
      3.95826      5.41686      7.33165        -0.014764     -0.042237     -0.003372
      3.93741      5.39885     14.22852        -0.002649     -0.034371     -0.018004
      0.84339      2.94021      6.42958        -0.005259     -0.013675      0.001550
      0.77968      2.71694     13.33104        -0.007567      0.000036      0.011475
      0.83876      2.89055     20.21875        -0.004141      0.002214      0.015508
      1.94466      7.62866      3.89219        -0.010553     -0.007269     -0.003576
      1.91398      7.54783     10.77629         0.044300      0.006861     -0.004598
      1.92978      7.59388     17.70592        -0.005774     -0.001661      0.005194
      2.93144      0.74298      2.92902        -0.002977     -0.001989      0.008144
      3.00004      0.74586      9.88974         0.023791     -0.013299     -0.005567
      2.89536      0.70305     16.74431         0.004559     -0.010834      0.007950
     -2.71659      6.16622      3.85900         0.005695     -0.006404      0.000844
     -2.71154      6.16310     10.75617        -0.027367      0.017619     -0.011935
     -2.73775      6.15120     17.69226         0.001822     -0.002127      0.003857
      7.47108      2.17057      2.93921        -0.001624     -0.003460      0.008044
      7.35527      2.20457      9.88907        -0.018784     -0.001325     -0.008686
      7.45917      2.15836     16.76712        -0.001443      0.000278      0.008871
      0.83949      2.74557      3.92594        -0.005116     -0.001728      0.004428
      0.75521      2.52892     10.87968        -0.015893     -0.115123      0.021527
      0.82126      2.81236     17.71983        -0.001530     -0.001356      0.011619
      3.97104      5.42978      2.92393         0.000102      0.005706      0.006918
      3.96348      5.44743      9.84113         0.010063     -0.012140      0.004325
      3.95613      5.42701     16.73614        -0.002552      0.018672     -0.010240
     -0.82771      4.04025      1.69193        -0.000948      0.001936      0.005694
     -0.83543      4.04171      8.68545        -0.001862     -0.005330      0.014261
     -0.84999      4.02011     15.50380        -0.016810     -0.002877      0.001951
      5.64400      4.27018      5.10597        -0.008408     -0.002704     -0.003491
      5.65456      4.22418     12.00575         0.008319     -0.004625     -0.001650
      5.62786      4.25381     18.94217        -0.000193      0.005015      0.000297
      1.72401      5.54744      1.68143        -0.003883     -0.002798      0.002839
      1.72279      5.56987      8.59406        -0.000713      0.002064      0.008204
      1.71226      5.52469     15.49200         0.007656     -0.013618     -0.009815
      3.07308      2.75254      5.15533        -0.002888     -0.009231     -0.002346
      3.03825      2.69168     12.05733        -0.011458     -0.054944      0.013282
      3.06997      2.75688     18.94382        -0.005211     -0.000194      0.005698
     -0.84742      7.01302      1.65933         0.000554     -0.002726      0.001745
     -0.84761      7.00321      8.59128         0.029291      0.000775     -0.014365
     -0.87149      6.98110     15.47066         0.007191      0.004823     -0.005131
      5.67514      1.31467      5.17506        -0.000412     -0.002472     -0.000165
      5.64835      1.25387     12.05982         0.021022     -0.006775      0.005676
      5.64456      1.28941     18.96008         0.001195     -0.005611      0.006149
      5.04124      1.05133      1.61953        -0.000936     -0.001554      0.003750
      4.98502      1.06184      8.42309         0.017333      0.007348     -0.010184
      5.02296      1.01997     15.44591         0.008517     -0.001507      0.010085
     -0.23832      7.28131      5.11140        -0.001296     -0.003878      0.008658
     -0.16216      7.19025     12.12271         0.024832     -0.003183     -0.012477
     -0.24399      7.25064     18.92528         0.000813     -0.002460      0.008985
      6.16404      3.85279      1.62356        -0.001396     -0.000396      0.005633
      6.16911      3.84384      8.45466        -0.006196      0.006055     -0.004537
      6.14149      3.85305     15.45863        -0.012962      0.008076      0.018584
     -1.34561      4.43253      5.07796        -0.005512     -0.002300      0.012415
     -1.37364      4.53007     12.10028        -0.001885      0.017852     -0.022521
     -1.36520      4.44372     18.92999        -0.001791      0.000652      0.005634
      3.16374      3.42261      1.65663         0.000229     -0.001175      0.008431
      3.11467      3.41687      8.61847        -0.022182     -0.006130      0.023053
      3.14379      3.39367     15.49779         0.001361     -0.012269      0.025563
      1.62874      4.87243      5.05163        -0.005087     -0.007066      0.007611
      1.52867      4.72259     11.98003        -0.005603     -0.057752     -0.051242
      1.62720      4.87854     18.90947         0.000637     -0.000892      0.002574
      0.01429      0.01492      1.90542        -0.000623     -0.000968      0.008717
      4.71198      8.15558      8.94610         0.008572      0.026832     -0.126179
      4.76808      8.27574     15.72351         0.000016      0.001206      0.022683
      0.01406      0.00035      5.37150        -0.005419     -0.007412      0.017066
      9.55886      0.03140     12.10325         0.054050      0.083585     -0.114471
      0.00641      0.01037     19.16739        -0.000198      0.001018      0.007726
      1.20502      2.08674      1.67016         0.000359     -0.001596      0.003395
      1.12010      1.99807      8.58080         0.004152     -0.010694     -0.016986
      1.19807      2.06062     15.56195         0.002567     -0.010474      0.016133
      3.58250      6.21325      5.09093        -0.004190     -0.007267      0.002383
      3.50180      6.02956     12.05181         0.006235     -0.003708     -0.008861
      3.58427      6.20956     18.95357         0.000974     -0.001509     -0.000761
      7.17283      0.01669      1.65877        -0.000722     -0.000513      0.000240
      7.10987      0.02001      8.53308        -0.001646     -0.004298     -0.019212
      7.16390      0.00354     15.52609         0.005497      0.000382      0.005746
      2.39471      0.01817      5.08822        -0.003819     -0.004228      0.003823
      2.64242     -0.01104     12.04016         0.008424      0.004068      0.001563
      2.40015      0.00668     18.95769         0.001307     -0.001438      0.003388
     -3.56982      6.21498      1.64702        -0.001141     -0.001156      0.000815
     -3.48429      6.19627      8.48802        -0.039405     -0.007175     -0.010714
      5.96267      6.21365     15.50868        -0.002073      0.005407      0.000164
     -1.18446      2.06924      5.10549        -0.004487     -0.005080      0.004705
      8.04279      2.28687     12.06303        -0.057915      0.014369      0.004015
     -1.19162      2.08264     18.96736        -0.001207      0.001137      0.005003
      0.03448      5.50447      6.82556        -0.001350     -0.008594      0.003915
      0.01945      5.47133     13.83127         0.004272     -0.016250     -0.004198
      0.01834      5.52047     20.68750         0.000388     -0.003228      0.002950
      4.74477      2.85607      6.79247        -0.011637      0.003891      0.000159
      4.74130      2.77173     13.78675        -0.005901     -0.002472      0.014538
      4.77396      2.78278     20.66176        -0.001042      0.001285      0.003291
      4.80127      2.75911      3.38202        -0.000051     -0.004998      0.001322
      4.76343      2.72466     10.25515        -0.006554     -0.010090     -0.001302
      4.79029      2.75092     17.25198         0.002791     -0.006949      0.010433
      0.00111      5.56202      3.36168        -0.003527     -0.000443      0.005211
     -0.00176      5.58117     10.28275        -0.003980      0.009694     -0.007154
     -0.01080      5.52773     17.23470        -0.000420      0.000744     -0.001182
      3.68786      0.27126      1.65788        -0.001080      0.000688     -0.010319
      3.65494      0.25644      8.56558         0.016818     -0.006257     -0.009232
      3.66927      0.24191     15.48487         0.014354     -0.023680      0.008356
      1.11998      8.05212      5.13797        -0.002234     -0.007316     -0.005440
      1.17393      8.00300     12.05980         0.025782      0.004044      0.015166
      1.10953      8.03077     18.95446        -0.003210      0.003914     -0.009631
      7.51526      3.06959      1.67354        -0.003482     -0.002869     -0.006282
      7.51417      3.06716      8.60029        -0.009056      0.000514      0.005948
      7.48505      3.06104     15.51103         0.006666      0.017047      0.010325
     -2.68983      5.22652      5.09349        -0.000889      0.003417     -0.000655
     -2.75185      5.27599     12.02652        -0.009837      0.002570      0.001383
     -2.71746      5.22661     18.94418        -0.005841     -0.004485     -0.013396
      3.16813      4.98496      1.67217         0.001142     -0.001287     -0.009468
      3.15506      4.97990      8.58709        -0.012603     -0.028890     -0.001674
      3.15432      4.95493     15.50143        -0.018599      0.000216      0.002600
      1.62522      3.31144      5.13710        -0.010231     -0.008468     -0.007344
      1.55925      3.15885     12.06332        -0.013402     -0.039862      0.026439
      1.62473      3.31684     18.95333         0.007781      0.001428     -0.007003
     -4.77524      8.23935      6.34945        -0.011183     -0.011599      0.001675
      0.16927      0.44251     12.98113         0.014106      0.109673     -0.005609
      0.00812      0.00743     20.14661        -0.000415     -0.002291     -0.009084
      0.01094      0.00557      2.88389        -0.002503     -0.003011     -0.009369
      0.25933      0.69037     11.39762         0.028568      0.139202      0.020912
      4.77105      8.26969     16.70315        -0.003774     -0.005548      0.013822
      4.43612      7.52178      9.64176         0.071550      0.194057      0.033401
 -----------------------------------------------------------------------------------
    total drift:                               -0.002272     -0.003340     -0.005870


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.47631092 eV

  energy  without entropy=     -941.47631092  energy(sigma->0) =     -941.47631092
 
 d Force = 0.1036083E-01[ 0.101E-01, 0.106E-01]  d Energy = 0.1037241E-01-0.116E-04
 d Force =-0.1986288E+00[-0.209E+00,-0.188E+00]  d Ewald  =-0.1986164E+00-0.124E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80584     -4.57318     -0.32563
     -4.57318    -51.60968     -0.77246
     -0.32563     -0.77246    -49.35367
  FORCES: max atom, RMS     0.209507    0.036761
  FORCE total and by dimension    0.423947    0.194057
  Stress total and by dimension   86.744380   51.609683
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.867E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5066
 eigenvalue spectrum of G is  0.0024  1.0108


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.42 KBytes
  max/ min on nodes  :       5756.63       4786.05

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.86: real time   12.92


----------------------------------------- Iteration   45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.66: real time    1.67
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.77: real time    1.78

 eigenvalue-minimisations  :  4707
 total energy-change (2. order) :-0.3928937E-03  (-0.3780709E-02)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8771549 magnetization 

 Broyden mixing:
  rms(total) = 0.98510E-02    rms(broyden)= 0.98318E-02
  rms(prec ) = 0.99658E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.37660347
  -Hartree energ DENC   =    -17300.64869709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81521935
  PAW double counting   =    101756.11351906  -101752.46088808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.98765440
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47670415 eV

  energy without entropy =     -941.47670415  energy(sigma->0) =     -941.47670415


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.9562694E-04  (-0.1310311E-03)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8771741 magnetization 

 Broyden mixing:
  rms(total) = 0.35994E-02    rms(broyden)= 0.35922E-02
  rms(prec ) = 0.38204E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1775
  1.1775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.37660347
  -Hartree energ DENC   =    -17300.67534099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81704039
  PAW double counting   =    101756.11285457  -101752.46031551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.96283524
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47679978 eV

  energy without entropy =     -941.47679978  energy(sigma->0) =     -941.47679978


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) : 0.2859006E-04  (-0.5689765E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8771695 magnetization 

 Broyden mixing:
  rms(total) = 0.17836E-02    rms(broyden)= 0.17820E-02
  rms(prec ) = 0.19193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5549
  0.9867  2.1231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.37660347
  -Hartree energ DENC   =    -17300.67952441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81741391
  PAW double counting   =    101755.97173407  -101752.31949200
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95869976
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47677119 eV

  energy without entropy =     -941.47677119  energy(sigma->0) =     -941.47677119


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3719
 total energy-change (2. order) : 0.7886818E-05  (-0.3431400E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8771719 magnetization 

 Broyden mixing:
  rms(total) = 0.41221E-03    rms(broyden)= 0.41066E-03
  rms(prec ) = 0.48070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4896
  2.2271  1.1209  1.1209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.37660347
  -Hartree energ DENC   =    -17300.67966439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81751383
  PAW double counting   =    101755.75289266  -101752.10088518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95841722
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47676330 eV

  energy without entropy =     -941.47676330  energy(sigma->0) =     -941.47676330


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3400
 total energy-change (2. order) : 0.7459457E-06  (-0.4204994E-06)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8771719 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.37660347
  -Hartree energ DENC   =    -17300.68033081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81757266
  PAW double counting   =    101755.71302512  -101752.06109265
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95773388
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.47676255 eV

  energy without entropy =     -941.47676255  energy(sigma->0) =     -941.47676255


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2428       2 -71.5780       3 -71.5868       4 -71.3396       5 -71.8214
       6 -71.2521       7 -71.2294       8 -71.5571       9 -71.6410      10 -71.3655
      11 -71.7276      12 -71.2535      13 -71.2452      14 -71.5002      15 -71.6264
      16 -71.3125      17 -71.8131      18 -71.2495      19 -71.2965      20 -71.8152
      21 -71.3371      22 -71.2158      23 -71.6251      24 -71.4612      25 -71.3272
      26 -71.7488      27 -71.3294      28 -71.2047      29 -71.6799      30 -71.4786
      31 -71.2866      32 -71.9667      33 -71.3537      34 -71.2142      35 -71.6510
      36 -71.4750      37 -71.4516      38 -71.8109      39 -71.7853      40 -71.5681
      41 -72.0588      42 -71.5260      43 -71.4564      44 -71.7293      45 -71.8031
      46 -71.5716      47 -72.0086      48 -71.5316      49 -71.4620      50 -71.8130
      51 -71.7628      52 -71.5364      53 -72.1244      54 -71.5248      55 -71.4355
      56 -71.8013      57 -71.7212      58 -71.5192      59 -72.1711      60 -71.5045
      61 -71.4237      62 -71.7926      63 -71.7338      64 -71.5335      65 -72.0839
      66 -71.5032      67 -71.4341      68 -71.7166      69 -71.7486      70 -71.5300
      71 -72.1252      72 -71.5081      73 -70.9057      74 -71.1845      75 -71.1799
      76 -71.0172      77 -74.4727      78 -70.9694      79 -44.3201      80 -44.8787
      81 -44.5086      82 -44.4237      83 -45.2022      84 -44.3934      85 -44.3153
      86 -44.6026      87 -44.5711      88 -44.4327      89 -45.0153      90 -44.3795
      91 -44.3087      92 -44.6825      93 -44.5847      94 -44.4280      95 -45.1077
      96 -44.3737      97 -44.8755      98 -45.0275      99 -44.6529     100 -44.6861
     101 -45.0244     102 -44.5725     103 -44.6933     104 -45.1241     105 -44.8021
     106 -44.5836     107 -45.0041     108 -44.7351     109 -86.2733     110 -86.6351
     111 -86.5672     112 -86.3594     113 -86.9017     114 -86.3400     115 -86.2656
     116 -86.6408     117 -86.5888     118 -86.3787     119 -86.8310     120 -86.3385
     121 -86.2732     122 -86.5915     123 -86.5935     124 -86.3648     125 -86.9224
     126 -86.3448     127 -35.7370     128 -38.0871     129 -35.6829     130 -35.6371
     131 -37.7903     132 -35.8742     133 -35.9863
 
 
 
 E-fermi :   2.2821     XC(G=0): -10.0045     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3229      2.00000
      2     -36.2553      2.00000
      3     -36.2314      2.00000
      4     -36.1616      2.00000
      5     -36.1518      2.00000
      6     -36.1417      2.00000
      7     -36.1257      2.00000
      8     -35.9860      2.00000
      9     -35.9807      2.00000
     10     -35.9143      2.00000
     11     -35.8539      2.00000
     12     -35.8186      2.00000
     13     -35.8084      2.00000
     14     -35.7984      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7095      2.00000
     18     -35.7028      2.00000
     19     -35.6981      2.00000
     20     -35.6912      2.00000
     21     -35.6424      2.00000
     22     -35.5557      2.00000
     23     -35.5504      2.00000
     24     -35.5474      2.00000
     25     -35.5176      2.00000
     26     -35.5044      2.00000
     27     -35.4988      2.00000
     28     -35.4436      2.00000
     29     -35.4392      2.00000
     30     -35.4335      2.00000
     31     -19.1949      2.00000
     32     -18.6440      2.00000
     33     -18.5622      2.00000
     34     -18.4965      2.00000
     35     -18.3590      2.00000
     36     -18.3361      2.00000
     37     -18.3156      2.00000
     38     -18.2744      2.00000
     39     -18.2339      2.00000
     40     -18.2133      2.00000
     41     -18.1022      2.00000
     42     -18.0758      2.00000
     43     -18.0466      2.00000
     44     -18.0350      2.00000
     45     -18.0153      2.00000
     46     -18.0126      2.00000
     47     -17.9665      2.00000
     48     -17.8880      2.00000
     49     -17.8825      2.00000
     50     -17.6794      2.00000
     51     -17.5924      2.00000
     52     -17.5300      2.00000
     53     -17.5057      2.00000
     54     -17.4912      2.00000
     55     -17.4409      2.00000
     56     -17.4198      2.00000
     57     -17.3844      2.00000
     58     -17.3676      2.00000
     59     -17.3590      2.00000
     60     -17.3457      2.00000
     61     -17.3036      2.00000
     62     -17.2974      2.00000
     63     -17.2873      2.00000
     64     -17.2724      2.00000
     65     -17.2533      2.00000
     66     -17.2247      2.00000
     67     -17.1994      2.00000
     68     -17.1963      2.00000
     69     -17.1878      2.00000
     70     -17.1629      2.00000
     71     -17.1521      2.00000
     72     -17.1377      2.00000
     73     -17.1201      2.00000
     74     -17.1158      2.00000
     75     -17.0819      2.00000
     76     -17.0712      2.00000
     77     -17.0675      2.00000
     78     -17.0626      2.00000
     79     -17.0517      2.00000
     80     -17.0475      2.00000
     81     -17.0327      2.00000
     82     -17.0289      2.00000
     83     -17.0203      2.00000
     84     -17.0007      2.00000
     85     -16.9835      2.00000
     86     -16.9710      2.00000
     87     -16.9685      2.00000
     88     -16.9494      2.00000
     89     -16.9477      2.00000
     90     -16.9422      2.00000
     91     -16.9361      2.00000
     92     -16.9163      2.00000
     93     -16.9076      2.00000
     94     -16.8975      2.00000
     95     -16.8793      2.00000
     96     -16.8683      2.00000
     97     -16.8659      2.00000
     98     -16.8557      2.00000
     99     -16.8533      2.00000
    100     -16.8431      2.00000
    101     -16.8303      2.00000
    102     -16.8234      2.00000
    103     -16.8175      2.00000
    104     -16.8022      2.00000
    105     -16.7904      2.00000
    106     -16.7795      2.00000
    107     -16.7667      2.00000
    108     -16.7651      2.00000
    109     -16.7594      2.00000
    110     -16.7523      2.00000
    111     -16.7337      2.00000
    112     -16.7224      2.00000
    113     -16.7016      2.00000
    114     -16.6957      2.00000
    115     -16.6933      2.00000
    116     -16.6837      2.00000
    117     -16.6784      2.00000
    118     -16.6753      2.00000
    119     -16.6631      2.00000
    120     -16.6609      2.00000
    121     -16.6409      2.00000
    122     -16.6307      2.00000
    123     -16.6026      2.00000
    124     -16.5999      2.00000
    125     -16.5833      2.00000
    126     -16.5768      2.00000
    127     -16.5651      2.00000
    128     -16.5625      2.00000
    129     -16.5498      2.00000
    130     -16.5455      2.00000
    131     -16.5417      2.00000
    132     -16.4778      2.00000
    133     -16.4709      2.00000
    134     -16.4514      2.00000
    135     -16.4321      2.00000
    136     -16.4295      2.00000
    137     -16.4055      2.00000
    138     -16.3527      2.00000
    139     -16.3468      2.00000
    140     -15.7528      2.00000
    141     -15.6858      2.00000
    142     -15.6734      2.00000
    143     -15.6522      2.00000
    144     -15.5642      2.00000
    145     -15.5079      2.00000
    146     -15.4718      2.00000
    147     -15.4471      2.00000
    148     -15.4205      2.00000
    149     -15.3998      2.00000
    150     -15.3873      2.00000
    151     -15.3705      2.00000
    152     -15.3657      2.00000
    153     -15.3607      2.00000
    154     -15.3464      2.00000
    155     -15.3100      2.00000
    156     -15.2909      2.00000
    157     -15.2782      2.00000
    158     -15.2437      2.00000
    159     -15.2324      2.00000
    160     -15.2019      2.00000
    161     -15.1953      2.00000
    162     -15.1864      2.00000
    163     -15.1802      2.00000
    164     -15.1762      2.00000
    165     -15.1657      2.00000
    166     -15.1551      2.00000
    167     -15.1446      2.00000
    168     -15.1322      2.00000
    169     -15.1246      2.00000
    170     -15.0951      2.00000
    171     -15.0905      2.00000
    172     -15.0685      2.00000
    173     -15.0610      2.00000
    174     -15.0592      2.00000
    175     -15.0202      2.00000
    176     -14.9883      2.00000
    177     -14.9720      2.00000
    178     -14.9698      2.00000
    179     -14.9571      2.00000
    180     -14.9527      2.00000
    181     -14.9404      2.00000
    182     -14.9354      2.00000
    183     -14.9335      2.00000
    184     -14.9318      2.00000
    185     -14.8951      2.00000
    186     -14.8570      2.00000
    187     -14.8536      2.00000
    188     -14.8397      2.00000
    189     -14.8356      2.00000
    190     -14.8278      2.00000
    191     -14.7635      2.00000
    192     -14.7623      2.00000
    193     -14.7564      2.00000
    194     -14.7452      2.00000
    195     -14.7290      2.00000
    196     -14.5810      2.00000
    197     -14.5394      2.00000
    198     -14.4566      2.00000
    199      -6.9538      2.00000
    200      -5.5118      2.00000
    201      -5.2654      2.00000
    202      -5.2038      2.00000
    203      -5.1650      2.00000
    204      -5.1138      2.00000
    205      -4.9901      2.00000
    206      -4.9586      2.00000
    207      -4.9428      2.00000
    208      -4.9262      2.00000
    209      -4.9143      2.00000
    210      -4.8161      2.00000
    211      -4.7381      2.00000
    212      -4.7313      2.00000
    213      -4.6797      2.00000
    214      -4.6701      2.00000
    215      -4.6464      2.00000
    216      -4.5928      2.00000
    217      -4.5887      2.00000
    218      -3.6465      2.00000
    219      -3.3440      2.00000
    220      -3.3175      2.00000
    221      -3.2350      2.00000
    222      -3.1585      2.00000
    223      -3.0902      2.00000
    224      -3.0821      2.00000
    225      -3.0684      2.00000
    226      -3.0624      2.00000
    227      -3.0337      2.00000
    228      -3.0009      2.00000
    229      -2.9495      2.00000
    230      -2.9349      2.00000
    231      -2.9103      2.00000
    232      -2.8865      2.00000
    233      -2.8530      2.00000
    234      -2.8485      2.00000
    235      -2.8358      2.00000
    236      -2.8317      2.00000
    237      -2.8184      2.00000
    238      -2.8065      2.00000
    239      -2.7909      2.00000
    240      -2.7815      2.00000
    241      -2.7596      2.00000
    242      -2.7501      2.00000
    243      -2.7290      2.00000
    244      -2.7181      2.00000
    245      -2.6731      2.00000
    246      -2.6637      2.00000
    247      -2.6558      2.00000
    248      -2.6342      2.00000
    249      -2.6284      2.00000
    250      -2.6119      2.00000
    251      -2.6041      2.00000
    252      -2.5721      2.00000
    253      -2.5608      2.00000
    254      -2.5346      2.00000
    255      -2.5315      2.00000
    256      -2.5222      2.00000
    257      -2.4734      2.00000
    258      -2.4628      2.00000
    259      -2.4501      2.00000
    260      -2.4419      2.00000
    261      -2.3686      2.00000
    262      -2.3574      2.00000
    263      -2.3521      2.00000
    264      -2.3482      2.00000
    265      -2.3339      2.00000
    266      -2.3085      2.00000
    267      -2.2951      2.00000
    268      -2.2850      2.00000
    269      -2.2715      2.00000
    270      -2.2056      2.00000
    271      -2.1978      2.00000
    272      -2.1918      2.00000
    273      -2.1682      2.00000
    274      -2.1662      2.00000
    275      -2.1219      2.00000
    276      -1.9724      2.00000
    277      -1.7248      2.00000
    278      -1.6570      2.00000
    279      -1.3415      2.00000
    280      -1.2648      2.00000
    281      -1.1023      2.00000
    282      -1.0807      2.00000
    283      -1.0360      2.00000
    284      -1.0072      2.00000
    285      -0.9261      2.00000
    286      -0.9004      2.00000
    287      -0.8790      2.00000
    288      -0.8542      2.00000
    289      -0.8395      2.00000
    290      -0.8168      2.00000
    291      -0.7580      2.00000
    292      -0.7525      2.00000
    293      -0.7298      2.00000
    294      -0.7030      2.00000
    295      -0.6819      2.00000
    296      -0.6664      2.00000
    297      -0.6389      2.00000
    298      -0.6226      2.00000
    299      -0.6025      2.00000
    300      -0.5904      2.00000
    301      -0.5857      2.00000
    302      -0.5725      2.00000
    303      -0.5344      2.00000
    304      -0.5250      2.00000
    305      -0.5188      2.00000
    306      -0.5074      2.00000
    307      -0.4497      2.00000
    308      -0.4367      2.00000
    309      -0.4180      2.00000
    310      -0.4105      2.00000
    311      -0.4071      2.00000
    312      -0.3991      2.00000
    313      -0.3973      2.00000
    314      -0.3778      2.00000
    315      -0.3628      2.00000
    316      -0.3491      2.00000
    317      -0.3067      2.00000
    318      -0.2926      2.00000
    319      -0.2815      2.00000
    320      -0.2746      2.00000
    321      -0.2498      2.00000
    322      -0.2405      2.00000
    323      -0.2360      2.00000
    324      -0.2326      2.00000
    325      -0.1796      2.00000
    326      -0.1761      2.00000
    327      -0.1463      2.00000
    328      -0.1258      2.00000
    329      -0.1097      2.00000
    330      -0.0989      2.00000
    331      -0.0960      2.00000
    332      -0.0861      2.00000
    333      -0.0684      2.00000
    334      -0.0642      2.00000
    335      -0.0359      2.00000
    336       0.0028      2.00000
    337       0.0048      2.00000
    338       0.0241      2.00000
    339       0.0858      2.00000
    340       0.1073      2.00000
    341       0.1199      2.00000
    342       0.1251      2.00000
    343       0.1417      2.00000
    344       0.1567      2.00000
    345       0.1903      2.00000
    346       0.2101      2.00000
    347       0.2213      2.00000
    348       0.2362      2.00000
    349       0.2586      2.00000
    350       0.2646      2.00000
    351       0.2814      2.00000
    352       0.2881      2.00000
    353       0.3022      2.00000
    354       0.3166      2.00000
    355       0.3699      2.00000
    356       0.3705      2.00000
    357       0.4013      2.00000
    358       0.4071      2.00000
    359       0.4237      2.00000
    360       0.4309      2.00000
    361       0.4441      2.00000
    362       0.4497      2.00000
    363       0.5212      2.00000
    364       0.5234      2.00000
    365       0.5674      2.00000
    366       0.6465      2.00000
    367       0.6497      2.00000
    368       0.7698      2.00000
    369       0.7803      2.00000
    370       0.8564      2.00000
    371       0.8923      2.00000
    372       0.8983      2.00000
    373       0.9417      2.00000
    374       0.9759      2.00000
    375       0.9978      2.00000
    376       1.0150      2.00000
    377       1.0387      2.00000
    378       1.0439      2.00000
    379       1.0688      2.00000
    380       1.0898      2.00000
    381       1.1084      2.00000
    382       1.1219      2.00000
    383       1.1329      2.00000
    384       1.1535      2.00000
    385       1.1659      2.00000
    386       1.1687      2.00000
    387       1.2043      2.00000
    388       1.2207      2.00000
    389       1.2395      2.00000
    390       1.2472      2.00000
    391       1.2539      2.00000
    392       1.2706      2.00000
    393       1.2847      2.00000
    394       1.2926      2.00000
    395       1.3298      2.00000
    396       1.3474      2.00000
    397       1.3670      2.00000
    398       1.3977      2.00000
    399       1.4271      2.00000
    400       1.4382      2.00000
    401       1.4429      2.00000
    402       1.4587      2.00000
    403       1.4687      2.00000
    404       1.4730      2.00000
    405       1.4779      2.00000
    406       1.4977      2.00000
    407       1.5060      2.00000
    408       1.5427      2.00000
    409       1.5594      2.00000
    410       1.5689      2.00000
    411       1.5739      2.00000
    412       1.5871      2.00000
    413       1.5987      2.00000
    414       1.6029      2.00000
    415       1.6487      2.00000
    416       1.6537      2.00000
    417       1.6621      2.00000
    418       1.6903      2.00000
    419       1.7114      2.00000
    420       1.7393      2.00000
    421       1.7515      2.00000
    422       1.7783      2.00000
    423       1.7965      2.00000
    424       1.8181      2.00000
    425       1.8263      2.00000
    426       1.8780      2.00000
    427       1.9100      2.00000
    428       1.9127      2.00000
    429       1.9204      2.00000
    430       1.9885      2.00000
    431       1.9912      2.00000
    432       2.0069      2.00000
    433       6.7964      0.00000
    434       7.5784      0.00000
    435       7.7269      0.00000
    436       8.0789      0.00000
    437       8.1410      0.00000
    438       8.1674      0.00000
    439       8.2091      0.00000
    440       8.4286      0.00000
    441       8.4520      0.00000
    442       8.4735      0.00000
    443       8.5381      0.00000
    444       8.5474      0.00000
    445       8.5509      0.00000
    446       8.5734      0.00000
    447       8.5842      0.00000
    448       8.6099      0.00000
    449       8.6450      0.00000
    450       8.6761      0.00000
    451       8.7084      0.00000
    452       8.7378      0.00000
    453       8.7569      0.00000
    454       8.7671      0.00000
    455       8.8369      0.00000
    456       8.8491      0.00000
    457       8.8669      0.00000
    458       8.8999      0.00000
    459       8.9167      0.00000
    460       8.9339      0.00000
    461       8.9385      0.00000
    462       8.9500      0.00000
    463       8.9556      0.00000
    464       8.9727      0.00000
    465       8.9924      0.00000
    466       9.0074      0.00000
    467       9.0271      0.00000
    468       9.0587      0.00000
    469       9.0905      0.00000
    470       9.1343      0.00000
    471       9.1490      0.00000
    472       9.1594      0.00000
    473       9.1753      0.00000
    474       9.2007      0.00000
    475       9.2152      0.00000
    476       9.2319      0.00000
    477       9.2550      0.00000
    478       9.2720      0.00000
    479       9.2794      0.00000
    480       9.2904      0.00000
    481       9.3004      0.00000
    482       9.3114      0.00000
    483       9.3220      0.00000
    484       9.3355      0.00000
    485       9.3629      0.00000
    486       9.3751      0.00000
    487       9.4022      0.00000
    488       9.4393      0.00000
    489       9.4410      0.00000
    490       9.4529      0.00000
    491       9.4593      0.00000
    492       9.4777      0.00000
    493       9.4888      0.00000
    494       9.4969      0.00000
    495       9.5102      0.00000
    496       9.5214      0.00000
    497       9.5280      0.00000
    498       9.5458      0.00000
    499       9.5838      0.00000
    500       9.5938      0.00000
    501       9.5991      0.00000
    502       9.6257      0.00000
    503       9.6319      0.00000
    504       9.6456      0.00000
    505       9.6572      0.00000
    506       9.6733      0.00000
    507       9.6778      0.00000
    508       9.7003      0.00000
    509       9.7055      0.00000
    510       9.7325      0.00000
    511       9.7457      0.00000
    512       9.7551      0.00000
    513       9.7659      0.00000
    514       9.7678      0.00000
    515       9.7951      0.00000
    516       9.8044      0.00000
    517       9.8147      0.00000
    518       9.8352      0.00000
    519       9.8468      0.00000
    520       9.8557      0.00000
    521       9.8800      0.00000
    522       9.8910      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3229      2.00000
      2     -36.2553      2.00000
      3     -36.2314      2.00000
      4     -36.1616      2.00000
      5     -36.1518      2.00000
      6     -36.1417      2.00000
      7     -36.1257      2.00000
      8     -35.9860      2.00000
      9     -35.9807      2.00000
     10     -35.9143      2.00000
     11     -35.8539      2.00000
     12     -35.8186      2.00000
     13     -35.8084      2.00000
     14     -35.7984      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7095      2.00000
     18     -35.7028      2.00000
     19     -35.6981      2.00000
     20     -35.6912      2.00000
     21     -35.6424      2.00000
     22     -35.5557      2.00000
     23     -35.5504      2.00000
     24     -35.5474      2.00000
     25     -35.5176      2.00000
     26     -35.5044      2.00000
     27     -35.4988      2.00000
     28     -35.4436      2.00000
     29     -35.4392      2.00000
     30     -35.4335      2.00000
     31     -19.2052      2.00000
     32     -18.6705      2.00000
     33     -18.5250      2.00000
     34     -18.4628      2.00000
     35     -18.3866      2.00000
     36     -18.3357      2.00000
     37     -18.3179      2.00000
     38     -18.2699      2.00000
     39     -18.2294      2.00000
     40     -18.1911      2.00000
     41     -18.1177      2.00000
     42     -18.0979      2.00000
     43     -18.0565      2.00000
     44     -18.0361      2.00000
     45     -18.0100      2.00000
     46     -17.9970      2.00000
     47     -17.9757      2.00000
     48     -17.9076      2.00000
     49     -17.8557      2.00000
     50     -17.6367      2.00000
     51     -17.6222      2.00000
     52     -17.5364      2.00000
     53     -17.4853      2.00000
     54     -17.4741      2.00000
     55     -17.4574      2.00000
     56     -17.4378      2.00000
     57     -17.3894      2.00000
     58     -17.3684      2.00000
     59     -17.3332      2.00000
     60     -17.3276      2.00000
     61     -17.3219      2.00000
     62     -17.3017      2.00000
     63     -17.2848      2.00000
     64     -17.2551      2.00000
     65     -17.2372      2.00000
     66     -17.2197      2.00000
     67     -17.2053      2.00000
     68     -17.1896      2.00000
     69     -17.1882      2.00000
     70     -17.1731      2.00000
     71     -17.1636      2.00000
     72     -17.1514      2.00000
     73     -17.1248      2.00000
     74     -17.1044      2.00000
     75     -17.0960      2.00000
     76     -17.0874      2.00000
     77     -17.0757      2.00000
     78     -17.0609      2.00000
     79     -17.0586      2.00000
     80     -17.0430      2.00000
     81     -17.0333      2.00000
     82     -17.0195      2.00000
     83     -17.0187      2.00000
     84     -17.0074      2.00000
     85     -16.9865      2.00000
     86     -16.9794      2.00000
     87     -16.9749      2.00000
     88     -16.9580      2.00000
     89     -16.9521      2.00000
     90     -16.9380      2.00000
     91     -16.9325      2.00000
     92     -16.9213      2.00000
     93     -16.9118      2.00000
     94     -16.8906      2.00000
     95     -16.8880      2.00000
     96     -16.8775      2.00000
     97     -16.8681      2.00000
     98     -16.8551      2.00000
     99     -16.8515      2.00000
    100     -16.8418      2.00000
    101     -16.8228      2.00000
    102     -16.8151      2.00000
    103     -16.8120      2.00000
    104     -16.7984      2.00000
    105     -16.7865      2.00000
    106     -16.7785      2.00000
    107     -16.7679      2.00000
    108     -16.7655      2.00000
    109     -16.7511      2.00000
    110     -16.7431      2.00000
    111     -16.7384      2.00000
    112     -16.7228      2.00000
    113     -16.7159      2.00000
    114     -16.7067      2.00000
    115     -16.7010      2.00000
    116     -16.6975      2.00000
    117     -16.6863      2.00000
    118     -16.6769      2.00000
    119     -16.6611      2.00000
    120     -16.6391      2.00000
    121     -16.6290      2.00000
    122     -16.6214      2.00000
    123     -16.6038      2.00000
    124     -16.5890      2.00000
    125     -16.5870      2.00000
    126     -16.5812      2.00000
    127     -16.5752      2.00000
    128     -16.5597      2.00000
    129     -16.5498      2.00000
    130     -16.5462      2.00000
    131     -16.5350      2.00000
    132     -16.4954      2.00000
    133     -16.4732      2.00000
    134     -16.4455      2.00000
    135     -16.4360      2.00000
    136     -16.4106      2.00000
    137     -16.3983      2.00000
    138     -16.3686      2.00000
    139     -16.3450      2.00000
    140     -15.7594      2.00000
    141     -15.6954      2.00000
    142     -15.6638      2.00000
    143     -15.6233      2.00000
    144     -15.5500      2.00000
    145     -15.5024      2.00000
    146     -15.4828      2.00000
    147     -15.4609      2.00000
    148     -15.4398      2.00000
    149     -15.4090      2.00000
    150     -15.3823      2.00000
    151     -15.3732      2.00000
    152     -15.3637      2.00000
    153     -15.3512      2.00000
    154     -15.3343      2.00000
    155     -15.3067      2.00000
    156     -15.2959      2.00000
    157     -15.2855      2.00000
    158     -15.2445      2.00000
    159     -15.2269      2.00000
    160     -15.2167      2.00000
    161     -15.2086      2.00000
    162     -15.1959      2.00000
    163     -15.1872      2.00000
    164     -15.1776      2.00000
    165     -15.1738      2.00000
    166     -15.1655      2.00000
    167     -15.1472      2.00000
    168     -15.1372      2.00000
    169     -15.1163      2.00000
    170     -15.0942      2.00000
    171     -15.0752      2.00000
    172     -15.0734      2.00000
    173     -15.0525      2.00000
    174     -15.0429      2.00000
    175     -15.0338      2.00000
    176     -15.0157      2.00000
    177     -15.0053      2.00000
    178     -14.9858      2.00000
    179     -14.9778      2.00000
    180     -14.9588      2.00000
    181     -14.9323      2.00000
    182     -14.9209      2.00000
    183     -14.9164      2.00000
    184     -14.8971      2.00000
    185     -14.8850      2.00000
    186     -14.8678      2.00000
    187     -14.8558      2.00000
    188     -14.8449      2.00000
    189     -14.8254      2.00000
    190     -14.7974      2.00000
    191     -14.7720      2.00000
    192     -14.7621      2.00000
    193     -14.7503      2.00000
    194     -14.7279      2.00000
    195     -14.7162      2.00000
    196     -14.5699      2.00000
    197     -14.5284      2.00000
    198     -14.4601      2.00000
    199      -6.9544      2.00000
    200      -5.4309      2.00000
    201      -5.3126      2.00000
    202      -5.2234      2.00000
    203      -5.0963      2.00000
    204      -5.0732      2.00000
    205      -5.0028      2.00000
    206      -4.9786      2.00000
    207      -4.9603      2.00000
    208      -4.9320      2.00000
    209      -4.8822      2.00000
    210      -4.8018      2.00000
    211      -4.7933      2.00000
    212      -4.7492      2.00000
    213      -4.7026      2.00000
    214      -4.6783      2.00000
    215      -4.6618      2.00000
    216      -4.6042      2.00000
    217      -4.5373      2.00000
    218      -3.7755      2.00000
    219      -3.4302      2.00000
    220      -3.3954      2.00000
    221      -3.2748      2.00000
    222      -3.1966      2.00000
    223      -3.1400      2.00000
    224      -3.1113      2.00000
    225      -3.0974      2.00000
    226      -3.0778      2.00000
    227      -3.0534      2.00000
    228      -3.0143      2.00000
    229      -2.9850      2.00000
    230      -2.9631      2.00000
    231      -2.9577      2.00000
    232      -2.9318      2.00000
    233      -2.9292      2.00000
    234      -2.9040      2.00000
    235      -2.8610      2.00000
    236      -2.8108      2.00000
    237      -2.7898      2.00000
    238      -2.7782      2.00000
    239      -2.7743      2.00000
    240      -2.7583      2.00000
    241      -2.7350      2.00000
    242      -2.7301      2.00000
    243      -2.7213      2.00000
    244      -2.7005      2.00000
    245      -2.6863      2.00000
    246      -2.6707      2.00000
    247      -2.6553      2.00000
    248      -2.6340      2.00000
    249      -2.6277      2.00000
    250      -2.5907      2.00000
    251      -2.5889      2.00000
    252      -2.5753      2.00000
    253      -2.5641      2.00000
    254      -2.5396      2.00000
    255      -2.5146      2.00000
    256      -2.4934      2.00000
    257      -2.4816      2.00000
    258      -2.4519      2.00000
    259      -2.4454      2.00000
    260      -2.4030      2.00000
    261      -2.3828      2.00000
    262      -2.3713      2.00000
    263      -2.3434      2.00000
    264      -2.3346      2.00000
    265      -2.2834      2.00000
    266      -2.2690      2.00000
    267      -2.2414      2.00000
    268      -2.2203      2.00000
    269      -2.1976      2.00000
    270      -2.1840      2.00000
    271      -2.1750      2.00000
    272      -2.1447      2.00000
    273      -2.1196      2.00000
    274      -2.0880      2.00000
    275      -2.0466      2.00000
    276      -1.9684      2.00000
    277      -1.7365      2.00000
    278      -1.6513      2.00000
    279      -1.2033      2.00000
    280      -1.1367      2.00000
    281      -1.0808      2.00000
    282      -1.0645      2.00000
    283      -0.9827      2.00000
    284      -0.9777      2.00000
    285      -0.9529      2.00000
    286      -0.8617      2.00000
    287      -0.8430      2.00000
    288      -0.8283      2.00000
    289      -0.7947      2.00000
    290      -0.7789      2.00000
    291      -0.7525      2.00000
    292      -0.7369      2.00000
    293      -0.7238      2.00000
    294      -0.7063      2.00000
    295      -0.6921      2.00000
    296      -0.6739      2.00000
    297      -0.6566      2.00000
    298      -0.6428      2.00000
    299      -0.6124      2.00000
    300      -0.6081      2.00000
    301      -0.5965      2.00000
    302      -0.5629      2.00000
    303      -0.5503      2.00000
    304      -0.5412      2.00000
    305      -0.5067      2.00000
    306      -0.4908      2.00000
    307      -0.4683      2.00000
    308      -0.4584      2.00000
    309      -0.4403      2.00000
    310      -0.4246      2.00000
    311      -0.3941      2.00000
    312      -0.3708      2.00000
    313      -0.3641      2.00000
    314      -0.3581      2.00000
    315      -0.3452      2.00000
    316      -0.3329      2.00000
    317      -0.3047      2.00000
    318      -0.2994      2.00000
    319      -0.2906      2.00000
    320      -0.2843      2.00000
    321      -0.2596      2.00000
    322      -0.2361      2.00000
    323      -0.2263      2.00000
    324      -0.2235      2.00000
    325      -0.2130      2.00000
    326      -0.1964      2.00000
    327      -0.1768      2.00000
    328      -0.1538      2.00000
    329      -0.1481      2.00000
    330      -0.1290      2.00000
    331      -0.1185      2.00000
    332      -0.1104      2.00000
    333      -0.0729      2.00000
    334      -0.0626      2.00000
    335      -0.0470      2.00000
    336      -0.0072      2.00000
    337       0.0114      2.00000
    338       0.0154      2.00000
    339       0.0412      2.00000
    340       0.0463      2.00000
    341       0.0649      2.00000
    342       0.0865      2.00000
    343       0.0969      2.00000
    344       0.1213      2.00000
    345       0.1560      2.00000
    346       0.1726      2.00000
    347       0.2006      2.00000
    348       0.2192      2.00000
    349       0.2336      2.00000
    350       0.2424      2.00000
    351       0.2568      2.00000
    352       0.2812      2.00000
    353       0.3040      2.00000
    354       0.3341      2.00000
    355       0.3460      2.00000
    356       0.3764      2.00000
    357       0.4129      2.00000
    358       0.4256      2.00000
    359       0.4598      2.00000
    360       0.4737      2.00000
    361       0.4886      2.00000
    362       0.5305      2.00000
    363       0.5506      2.00000
    364       0.5633      2.00000
    365       0.6480      2.00000
    366       0.6792      2.00000
    367       0.6979      2.00000
    368       0.7185      2.00000
    369       0.7259      2.00000
    370       0.7929      2.00000
    371       0.8547      2.00000
    372       0.8876      2.00000
    373       0.9373      2.00000
    374       0.9652      2.00000
    375       0.9904      2.00000
    376       1.0260      2.00000
    377       1.0647      2.00000
    378       1.0836      2.00000
    379       1.1010      2.00000
    380       1.1091      2.00000
    381       1.1261      2.00000
    382       1.1507      2.00000
    383       1.1574      2.00000
    384       1.1643      2.00000
    385       1.2091      2.00000
    386       1.2230      2.00000
    387       1.2315      2.00000
    388       1.2514      2.00000
    389       1.2539      2.00000
    390       1.2600      2.00000
    391       1.2853      2.00000
    392       1.2892      2.00000
    393       1.3035      2.00000
    394       1.3159      2.00000
    395       1.3353      2.00000
    396       1.3529      2.00000
    397       1.3676      2.00000
    398       1.3911      2.00000
    399       1.3989      2.00000
    400       1.4159      2.00000
    401       1.4282      2.00000
    402       1.4408      2.00000
    403       1.4564      2.00000
    404       1.4707      2.00000
    405       1.4761      2.00000
    406       1.4898      2.00000
    407       1.4931      2.00000
    408       1.5105      2.00000
    409       1.5148      2.00000
    410       1.5407      2.00000
    411       1.5536      2.00000
    412       1.5698      2.00000
    413       1.5949      2.00000
    414       1.6021      2.00000
    415       1.6168      2.00000
    416       1.6254      2.00000
    417       1.6425      2.00000
    418       1.6538      2.00000
    419       1.6909      2.00000
    420       1.7046      2.00000
    421       1.7166      2.00000
    422       1.7399      2.00000
    423       1.7653      2.00000
    424       1.7796      2.00000
    425       1.7933      2.00000
    426       1.8120      2.00000
    427       1.8351      2.00000
    428       1.8792      2.00000
    429       1.9320      2.00000
    430       1.9623      2.00000
    431       1.9929      2.00000
    432       2.0430      2.00000
    433       7.2089      0.00000
    434       7.9313      0.00000
    435       7.9821      0.00000
    436       8.0762      0.00000
    437       8.1028      0.00000
    438       8.1764      0.00000
    439       8.2463      0.00000
    440       8.3030      0.00000
    441       8.3762      0.00000
    442       8.4544      0.00000
    443       8.4736      0.00000
    444       8.5082      0.00000
    445       8.5456      0.00000
    446       8.5661      0.00000
    447       8.5925      0.00000
    448       8.6038      0.00000
    449       8.6469      0.00000
    450       8.6883      0.00000
    451       8.7040      0.00000
    452       8.7290      0.00000
    453       8.7589      0.00000
    454       8.7984      0.00000
    455       8.8172      0.00000
    456       8.8315      0.00000
    457       8.8602      0.00000
    458       8.8781      0.00000
    459       8.9052      0.00000
    460       8.9083      0.00000
    461       8.9375      0.00000
    462       8.9760      0.00000
    463       8.9978      0.00000
    464       9.0130      0.00000
    465       9.0223      0.00000
    466       9.0331      0.00000
    467       9.0805      0.00000
    468       9.0916      0.00000
    469       9.1110      0.00000
    470       9.1270      0.00000
    471       9.1483      0.00000
    472       9.1670      0.00000
    473       9.1847      0.00000
    474       9.1914      0.00000
    475       9.2016      0.00000
    476       9.2170      0.00000
    477       9.2254      0.00000
    478       9.2586      0.00000
    479       9.2625      0.00000
    480       9.2707      0.00000
    481       9.2911      0.00000
    482       9.3119      0.00000
    483       9.3187      0.00000
    484       9.3348      0.00000
    485       9.3633      0.00000
    486       9.3698      0.00000
    487       9.3862      0.00000
    488       9.4004      0.00000
    489       9.4040      0.00000
    490       9.4105      0.00000
    491       9.4174      0.00000
    492       9.4406      0.00000
    493       9.4601      0.00000
    494       9.4677      0.00000
    495       9.4895      0.00000
    496       9.5172      0.00000
    497       9.5235      0.00000
    498       9.5402      0.00000
    499       9.5481      0.00000
    500       9.5627      0.00000
    501       9.5728      0.00000
    502       9.5945      0.00000
    503       9.6044      0.00000
    504       9.6105      0.00000
    505       9.6154      0.00000
    506       9.6467      0.00000
    507       9.6502      0.00000
    508       9.6710      0.00000
    509       9.6811      0.00000
    510       9.6897      0.00000
    511       9.6942      0.00000
    512       9.7099      0.00000
    513       9.7229      0.00000
    514       9.7275      0.00000
    515       9.7669      0.00000
    516       9.7770      0.00000
    517       9.8032      0.00000
    518       9.8162      0.00000
    519       9.8262      0.00000
    520       9.8341      0.00000
    521       9.8476      0.00000
    522       9.8818      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3229      2.00000
      2     -36.2553      2.00000
      3     -36.2314      2.00000
      4     -36.1616      2.00000
      5     -36.1518      2.00000
      6     -36.1417      2.00000
      7     -36.1257      2.00000
      8     -35.9860      2.00000
      9     -35.9808      2.00000
     10     -35.9143      2.00000
     11     -35.8539      2.00000
     12     -35.8186      2.00000
     13     -35.8084      2.00000
     14     -35.7984      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7095      2.00000
     18     -35.7028      2.00000
     19     -35.6981      2.00000
     20     -35.6912      2.00000
     21     -35.6424      2.00000
     22     -35.5557      2.00000
     23     -35.5504      2.00000
     24     -35.5473      2.00000
     25     -35.5176      2.00000
     26     -35.5044      2.00000
     27     -35.4988      2.00000
     28     -35.4436      2.00000
     29     -35.4392      2.00000
     30     -35.4335      2.00000
     31     -19.2041      2.00000
     32     -18.6632      2.00000
     33     -18.5555      2.00000
     34     -18.4432      2.00000
     35     -18.3746      2.00000
     36     -18.3413      2.00000
     37     -18.3352      2.00000
     38     -18.2546      2.00000
     39     -18.2317      2.00000
     40     -18.1924      2.00000
     41     -18.1252      2.00000
     42     -18.0980      2.00000
     43     -18.0479      2.00000
     44     -18.0296      2.00000
     45     -18.0117      2.00000
     46     -17.9931      2.00000
     47     -17.9792      2.00000
     48     -17.9192      2.00000
     49     -17.8508      2.00000
     50     -17.6254      2.00000
     51     -17.6144      2.00000
     52     -17.5493      2.00000
     53     -17.4815      2.00000
     54     -17.4676      2.00000
     55     -17.4454      2.00000
     56     -17.4343      2.00000
     57     -17.3950      2.00000
     58     -17.3856      2.00000
     59     -17.3454      2.00000
     60     -17.3280      2.00000
     61     -17.3175      2.00000
     62     -17.3084      2.00000
     63     -17.2692      2.00000
     64     -17.2549      2.00000
     65     -17.2459      2.00000
     66     -17.2228      2.00000
     67     -17.2058      2.00000
     68     -17.1989      2.00000
     69     -17.1900      2.00000
     70     -17.1815      2.00000
     71     -17.1690      2.00000
     72     -17.1337      2.00000
     73     -17.1175      2.00000
     74     -17.0993      2.00000
     75     -17.0912      2.00000
     76     -17.0795      2.00000
     77     -17.0742      2.00000
     78     -17.0670      2.00000
     79     -17.0573      2.00000
     80     -17.0480      2.00000
     81     -17.0379      2.00000
     82     -17.0210      2.00000
     83     -17.0099      2.00000
     84     -17.0056      2.00000
     85     -16.9897      2.00000
     86     -16.9809      2.00000
     87     -16.9759      2.00000
     88     -16.9682      2.00000
     89     -16.9542      2.00000
     90     -16.9526      2.00000
     91     -16.9372      2.00000
     92     -16.9257      2.00000
     93     -16.8990      2.00000
     94     -16.8839      2.00000
     95     -16.8803      2.00000
     96     -16.8760      2.00000
     97     -16.8652      2.00000
     98     -16.8558      2.00000
     99     -16.8450      2.00000
    100     -16.8356      2.00000
    101     -16.8263      2.00000
    102     -16.8160      2.00000
    103     -16.8029      2.00000
    104     -16.7996      2.00000
    105     -16.7888      2.00000
    106     -16.7832      2.00000
    107     -16.7775      2.00000
    108     -16.7619      2.00000
    109     -16.7575      2.00000
    110     -16.7504      2.00000
    111     -16.7430      2.00000
    112     -16.7330      2.00000
    113     -16.7122      2.00000
    114     -16.7040      2.00000
    115     -16.7020      2.00000
    116     -16.6979      2.00000
    117     -16.6853      2.00000
    118     -16.6672      2.00000
    119     -16.6595      2.00000
    120     -16.6369      2.00000
    121     -16.6280      2.00000
    122     -16.6214      2.00000
    123     -16.6034      2.00000
    124     -16.5917      2.00000
    125     -16.5843      2.00000
    126     -16.5785      2.00000
    127     -16.5732      2.00000
    128     -16.5587      2.00000
    129     -16.5511      2.00000
    130     -16.5456      2.00000
    131     -16.5330      2.00000
    132     -16.4958      2.00000
    133     -16.4740      2.00000
    134     -16.4486      2.00000
    135     -16.4369      2.00000
    136     -16.4069      2.00000
    137     -16.3982      2.00000
    138     -16.3728      2.00000
    139     -16.3423      2.00000
    140     -15.7422      2.00000
    141     -15.6974      2.00000
    142     -15.6481      2.00000
    143     -15.6333      2.00000
    144     -15.5526      2.00000
    145     -15.5084      2.00000
    146     -15.5010      2.00000
    147     -15.4596      2.00000
    148     -15.4246      2.00000
    149     -15.4068      2.00000
    150     -15.3891      2.00000
    151     -15.3803      2.00000
    152     -15.3693      2.00000
    153     -15.3501      2.00000
    154     -15.3299      2.00000
    155     -15.3191      2.00000
    156     -15.2929      2.00000
    157     -15.2781      2.00000
    158     -15.2462      2.00000
    159     -15.2351      2.00000
    160     -15.2188      2.00000
    161     -15.1992      2.00000
    162     -15.1933      2.00000
    163     -15.1821      2.00000
    164     -15.1795      2.00000
    165     -15.1737      2.00000
    166     -15.1616      2.00000
    167     -15.1534      2.00000
    168     -15.1375      2.00000
    169     -15.1123      2.00000
    170     -15.0994      2.00000
    171     -15.0859      2.00000
    172     -15.0693      2.00000
    173     -15.0531      2.00000
    174     -15.0447      2.00000
    175     -15.0295      2.00000
    176     -15.0072      2.00000
    177     -14.9988      2.00000
    178     -14.9893      2.00000
    179     -14.9749      2.00000
    180     -14.9566      2.00000
    181     -14.9358      2.00000
    182     -14.9239      2.00000
    183     -14.9108      2.00000
    184     -14.8991      2.00000
    185     -14.8917      2.00000
    186     -14.8660      2.00000
    187     -14.8559      2.00000
    188     -14.8413      2.00000
    189     -14.8317      2.00000
    190     -14.7918      2.00000
    191     -14.7691      2.00000
    192     -14.7624      2.00000
    193     -14.7554      2.00000
    194     -14.7277      2.00000
    195     -14.7159      2.00000
    196     -14.5705      2.00000
    197     -14.5281      2.00000
    198     -14.4601      2.00000
    199      -6.9542      2.00000
    200      -5.4076      2.00000
    201      -5.3000      2.00000
    202      -5.2695      2.00000
    203      -5.1038      2.00000
    204      -5.0660      2.00000
    205      -5.0059      2.00000
    206      -4.9637      2.00000
    207      -4.9541      2.00000
    208      -4.9378      2.00000
    209      -4.8844      2.00000
    210      -4.8018      2.00000
    211      -4.7921      2.00000
    212      -4.7476      2.00000
    213      -4.6989      2.00000
    214      -4.6763      2.00000
    215      -4.6650      2.00000
    216      -4.6070      2.00000
    217      -4.5377      2.00000
    218      -3.7008      2.00000
    219      -3.4981      2.00000
    220      -3.3842      2.00000
    221      -3.2703      2.00000
    222      -3.2421      2.00000
    223      -3.1426      2.00000
    224      -3.1275      2.00000
    225      -3.0934      2.00000
    226      -3.0687      2.00000
    227      -3.0442      2.00000
    228      -3.0129      2.00000
    229      -2.9903      2.00000
    230      -2.9739      2.00000
    231      -2.9680      2.00000
    232      -2.9599      2.00000
    233      -2.9118      2.00000
    234      -2.8939      2.00000
    235      -2.8767      2.00000
    236      -2.8037      2.00000
    237      -2.7990      2.00000
    238      -2.7864      2.00000
    239      -2.7536      2.00000
    240      -2.7421      2.00000
    241      -2.7276      2.00000
    242      -2.7203      2.00000
    243      -2.7140      2.00000
    244      -2.7020      2.00000
    245      -2.6944      2.00000
    246      -2.6821      2.00000
    247      -2.6606      2.00000
    248      -2.6473      2.00000
    249      -2.6204      2.00000
    250      -2.6039      2.00000
    251      -2.5924      2.00000
    252      -2.5595      2.00000
    253      -2.5491      2.00000
    254      -2.5457      2.00000
    255      -2.5151      2.00000
    256      -2.4975      2.00000
    257      -2.4768      2.00000
    258      -2.4506      2.00000
    259      -2.4423      2.00000
    260      -2.3969      2.00000
    261      -2.3891      2.00000
    262      -2.3758      2.00000
    263      -2.3382      2.00000
    264      -2.3330      2.00000
    265      -2.2956      2.00000
    266      -2.2718      2.00000
    267      -2.2277      2.00000
    268      -2.2147      2.00000
    269      -2.1952      2.00000
    270      -2.1791      2.00000
    271      -2.1654      2.00000
    272      -2.1383      2.00000
    273      -2.1210      2.00000
    274      -2.0896      2.00000
    275      -2.0468      2.00000
    276      -1.9685      2.00000
    277      -1.7168      2.00000
    278      -1.6509      2.00000
    279      -1.1990      2.00000
    280      -1.1522      2.00000
    281      -1.0869      2.00000
    282      -1.0688      2.00000
    283      -0.9950      2.00000
    284      -0.9574      2.00000
    285      -0.9347      2.00000
    286      -0.8948      2.00000
    287      -0.8523      2.00000
    288      -0.8244      2.00000
    289      -0.7948      2.00000
    290      -0.7793      2.00000
    291      -0.7474      2.00000
    292      -0.7285      2.00000
    293      -0.7223      2.00000
    294      -0.7132      2.00000
    295      -0.6840      2.00000
    296      -0.6645      2.00000
    297      -0.6505      2.00000
    298      -0.6421      2.00000
    299      -0.6286      2.00000
    300      -0.6154      2.00000
    301      -0.5874      2.00000
    302      -0.5629      2.00000
    303      -0.5415      2.00000
    304      -0.5350      2.00000
    305      -0.5328      2.00000
    306      -0.4890      2.00000
    307      -0.4767      2.00000
    308      -0.4599      2.00000
    309      -0.4461      2.00000
    310      -0.4267      2.00000
    311      -0.3925      2.00000
    312      -0.3892      2.00000
    313      -0.3719      2.00000
    314      -0.3572      2.00000
    315      -0.3394      2.00000
    316      -0.3204      2.00000
    317      -0.3102      2.00000
    318      -0.2962      2.00000
    319      -0.2875      2.00000
    320      -0.2681      2.00000
    321      -0.2626      2.00000
    322      -0.2363      2.00000
    323      -0.2325      2.00000
    324      -0.2244      2.00000
    325      -0.2076      2.00000
    326      -0.2017      2.00000
    327      -0.1723      2.00000
    328      -0.1551      2.00000
    329      -0.1431      2.00000
    330      -0.1319      2.00000
    331      -0.1138      2.00000
    332      -0.0992      2.00000
    333      -0.0719      2.00000
    334      -0.0606      2.00000
    335      -0.0302      2.00000
    336      -0.0101      2.00000
    337      -0.0024      2.00000
    338       0.0135      2.00000
    339       0.0356      2.00000
    340       0.0499      2.00000
    341       0.0655      2.00000
    342       0.0744      2.00000
    343       0.0879      2.00000
    344       0.1370      2.00000
    345       0.1633      2.00000
    346       0.1693      2.00000
    347       0.1940      2.00000
    348       0.2137      2.00000
    349       0.2283      2.00000
    350       0.2521      2.00000
    351       0.2551      2.00000
    352       0.2817      2.00000
    353       0.3069      2.00000
    354       0.3338      2.00000
    355       0.3406      2.00000
    356       0.3852      2.00000
    357       0.4058      2.00000
    358       0.4270      2.00000
    359       0.4512      2.00000
    360       0.4805      2.00000
    361       0.4881      2.00000
    362       0.5185      2.00000
    363       0.5515      2.00000
    364       0.5636      2.00000
    365       0.6440      2.00000
    366       0.6792      2.00000
    367       0.6955      2.00000
    368       0.7212      2.00000
    369       0.7280      2.00000
    370       0.7921      2.00000
    371       0.8740      2.00000
    372       0.9127      2.00000
    373       0.9421      2.00000
    374       0.9654      2.00000
    375       1.0067      2.00000
    376       1.0295      2.00000
    377       1.0594      2.00000
    378       1.0809      2.00000
    379       1.0921      2.00000
    380       1.1030      2.00000
    381       1.1110      2.00000
    382       1.1435      2.00000
    383       1.1655      2.00000
    384       1.1895      2.00000
    385       1.1964      2.00000
    386       1.2064      2.00000
    387       1.2378      2.00000
    388       1.2413      2.00000
    389       1.2530      2.00000
    390       1.2600      2.00000
    391       1.2749      2.00000
    392       1.2922      2.00000
    393       1.3110      2.00000
    394       1.3313      2.00000
    395       1.3467      2.00000
    396       1.3508      2.00000
    397       1.3680      2.00000
    398       1.3835      2.00000
    399       1.4044      2.00000
    400       1.4183      2.00000
    401       1.4340      2.00000
    402       1.4415      2.00000
    403       1.4454      2.00000
    404       1.4619      2.00000
    405       1.4702      2.00000
    406       1.4886      2.00000
    407       1.4950      2.00000
    408       1.5020      2.00000
    409       1.5160      2.00000
    410       1.5249      2.00000
    411       1.5552      2.00000
    412       1.5764      2.00000
    413       1.5908      2.00000
    414       1.6097      2.00000
    415       1.6168      2.00000
    416       1.6207      2.00000
    417       1.6388      2.00000
    418       1.6693      2.00000
    419       1.6875      2.00000
    420       1.7087      2.00000
    421       1.7215      2.00000
    422       1.7404      2.00000
    423       1.7565      2.00000
    424       1.7843      2.00000
    425       1.8016      2.00000
    426       1.8128      2.00000
    427       1.8335      2.00000
    428       1.8786      2.00000
    429       1.9307      2.00000
    430       1.9631      2.00000
    431       1.9935      2.00000
    432       2.0415      2.00000
    433       7.2180      0.00000
    434       7.8713      0.00000
    435       7.9978      0.00000
    436       8.0892      0.00000
    437       8.1143      0.00000
    438       8.1429      0.00000
    439       8.2837      0.00000
    440       8.2965      0.00000
    441       8.3803      0.00000
    442       8.4574      0.00000
    443       8.4644      0.00000
    444       8.4935      0.00000
    445       8.5202      0.00000
    446       8.5733      0.00000
    447       8.6187      0.00000
    448       8.6227      0.00000
    449       8.6601      0.00000
    450       8.6871      0.00000
    451       8.7355      0.00000
    452       8.7487      0.00000
    453       8.7606      0.00000
    454       8.7875      0.00000
    455       8.8177      0.00000
    456       8.8381      0.00000
    457       8.8714      0.00000
    458       8.8868      0.00000
    459       8.9120      0.00000
    460       8.9258      0.00000
    461       8.9357      0.00000
    462       8.9600      0.00000
    463       8.9780      0.00000
    464       9.0130      0.00000
    465       9.0230      0.00000
    466       9.0328      0.00000
    467       9.0585      0.00000
    468       9.0926      0.00000
    469       9.1027      0.00000
    470       9.1340      0.00000
    471       9.1404      0.00000
    472       9.1516      0.00000
    473       9.1646      0.00000
    474       9.1851      0.00000
    475       9.1926      0.00000
    476       9.2099      0.00000
    477       9.2237      0.00000
    478       9.2353      0.00000
    479       9.2642      0.00000
    480       9.2766      0.00000
    481       9.2977      0.00000
    482       9.3076      0.00000
    483       9.3253      0.00000
    484       9.3460      0.00000
    485       9.3502      0.00000
    486       9.3566      0.00000
    487       9.3708      0.00000
    488       9.3807      0.00000
    489       9.4046      0.00000
    490       9.4204      0.00000
    491       9.4318      0.00000
    492       9.4422      0.00000
    493       9.4604      0.00000
    494       9.4839      0.00000
    495       9.5048      0.00000
    496       9.5227      0.00000
    497       9.5277      0.00000
    498       9.5373      0.00000
    499       9.5443      0.00000
    500       9.5563      0.00000
    501       9.5752      0.00000
    502       9.5881      0.00000
    503       9.5986      0.00000
    504       9.6075      0.00000
    505       9.6223      0.00000
    506       9.6348      0.00000
    507       9.6498      0.00000
    508       9.6643      0.00000
    509       9.6736      0.00000
    510       9.6881      0.00000
    511       9.6920      0.00000
    512       9.7173      0.00000
    513       9.7325      0.00000
    514       9.7423      0.00000
    515       9.7448      0.00000
    516       9.7695      0.00000
    517       9.8133      0.00000
    518       9.8180      0.00000
    519       9.8327      0.00000
    520       9.8410      0.00000
    521       9.8607      0.00000
    522       9.8696      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3229      2.00000
      2     -36.2553      2.00000
      3     -36.2314      2.00000
      4     -36.1616      2.00000
      5     -36.1518      2.00000
      6     -36.1417      2.00000
      7     -36.1257      2.00000
      8     -35.9860      2.00000
      9     -35.9807      2.00000
     10     -35.9143      2.00000
     11     -35.8539      2.00000
     12     -35.8186      2.00000
     13     -35.8084      2.00000
     14     -35.7984      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7095      2.00000
     18     -35.7028      2.00000
     19     -35.6981      2.00000
     20     -35.6912      2.00000
     21     -35.6424      2.00000
     22     -35.5557      2.00000
     23     -35.5504      2.00000
     24     -35.5474      2.00000
     25     -35.5176      2.00000
     26     -35.5044      2.00000
     27     -35.4988      2.00000
     28     -35.4436      2.00000
     29     -35.4392      2.00000
     30     -35.4335      2.00000
     31     -19.2017      2.00000
     32     -18.6555      2.00000
     33     -18.5636      2.00000
     34     -18.4464      2.00000
     35     -18.3907      2.00000
     36     -18.3452      2.00000
     37     -18.3001      2.00000
     38     -18.2773      2.00000
     39     -18.2151      2.00000
     40     -18.2071      2.00000
     41     -18.1287      2.00000
     42     -18.0965      2.00000
     43     -18.0366      2.00000
     44     -18.0313      2.00000
     45     -18.0169      2.00000
     46     -18.0025      2.00000
     47     -17.9806      2.00000
     48     -17.9144      2.00000
     49     -17.8510      2.00000
     50     -17.6478      2.00000
     51     -17.5880      2.00000
     52     -17.5077      2.00000
     53     -17.4778      2.00000
     54     -17.4763      2.00000
     55     -17.4550      2.00000
     56     -17.4479      2.00000
     57     -17.3919      2.00000
     58     -17.3749      2.00000
     59     -17.3500      2.00000
     60     -17.3293      2.00000
     61     -17.3240      2.00000
     62     -17.3073      2.00000
     63     -17.2886      2.00000
     64     -17.2500      2.00000
     65     -17.2308      2.00000
     66     -17.2162      2.00000
     67     -17.2070      2.00000
     68     -17.1969      2.00000
     69     -17.1869      2.00000
     70     -17.1725      2.00000
     71     -17.1656      2.00000
     72     -17.1547      2.00000
     73     -17.1296      2.00000
     74     -17.1217      2.00000
     75     -17.1008      2.00000
     76     -17.0903      2.00000
     77     -17.0693      2.00000
     78     -17.0580      2.00000
     79     -17.0537      2.00000
     80     -17.0393      2.00000
     81     -17.0284      2.00000
     82     -17.0186      2.00000
     83     -17.0127      2.00000
     84     -16.9928      2.00000
     85     -16.9868      2.00000
     86     -16.9756      2.00000
     87     -16.9725      2.00000
     88     -16.9677      2.00000
     89     -16.9484      2.00000
     90     -16.9479      2.00000
     91     -16.9360      2.00000
     92     -16.9215      2.00000
     93     -16.9144      2.00000
     94     -16.9063      2.00000
     95     -16.8864      2.00000
     96     -16.8752      2.00000
     97     -16.8668      2.00000
     98     -16.8545      2.00000
     99     -16.8442      2.00000
    100     -16.8340      2.00000
    101     -16.8321      2.00000
    102     -16.8124      2.00000
    103     -16.8096      2.00000
    104     -16.7959      2.00000
    105     -16.7840      2.00000
    106     -16.7782      2.00000
    107     -16.7737      2.00000
    108     -16.7677      2.00000
    109     -16.7499      2.00000
    110     -16.7475      2.00000
    111     -16.7366      2.00000
    112     -16.7329      2.00000
    113     -16.7152      2.00000
    114     -16.7069      2.00000
    115     -16.7033      2.00000
    116     -16.6928      2.00000
    117     -16.6791      2.00000
    118     -16.6735      2.00000
    119     -16.6617      2.00000
    120     -16.6423      2.00000
    121     -16.6261      2.00000
    122     -16.6225      2.00000
    123     -16.6039      2.00000
    124     -16.5924      2.00000
    125     -16.5895      2.00000
    126     -16.5798      2.00000
    127     -16.5723      2.00000
    128     -16.5590      2.00000
    129     -16.5488      2.00000
    130     -16.5473      2.00000
    131     -16.5341      2.00000
    132     -16.4945      2.00000
    133     -16.4736      2.00000
    134     -16.4452      2.00000
    135     -16.4363      2.00000
    136     -16.4067      2.00000
    137     -16.4005      2.00000
    138     -16.3713      2.00000
    139     -16.3431      2.00000
    140     -15.7590      2.00000
    141     -15.6887      2.00000
    142     -15.6550      2.00000
    143     -15.6091      2.00000
    144     -15.5559      2.00000
    145     -15.5001      2.00000
    146     -15.4922      2.00000
    147     -15.4575      2.00000
    148     -15.4498      2.00000
    149     -15.4111      2.00000
    150     -15.3930      2.00000
    151     -15.3854      2.00000
    152     -15.3499      2.00000
    153     -15.3381      2.00000
    154     -15.3277      2.00000
    155     -15.3169      2.00000
    156     -15.3038      2.00000
    157     -15.2800      2.00000
    158     -15.2444      2.00000
    159     -15.2296      2.00000
    160     -15.2139      2.00000
    161     -15.2112      2.00000
    162     -15.1974      2.00000
    163     -15.1890      2.00000
    164     -15.1735      2.00000
    165     -15.1723      2.00000
    166     -15.1664      2.00000
    167     -15.1547      2.00000
    168     -15.1334      2.00000
    169     -15.1066      2.00000
    170     -15.0947      2.00000
    171     -15.0847      2.00000
    172     -15.0763      2.00000
    173     -15.0493      2.00000
    174     -15.0457      2.00000
    175     -15.0354      2.00000
    176     -15.0088      2.00000
    177     -14.9998      2.00000
    178     -14.9871      2.00000
    179     -14.9786      2.00000
    180     -14.9558      2.00000
    181     -14.9366      2.00000
    182     -14.9220      2.00000
    183     -14.9120      2.00000
    184     -14.8947      2.00000
    185     -14.8877      2.00000
    186     -14.8679      2.00000
    187     -14.8564      2.00000
    188     -14.8424      2.00000
    189     -14.8278      2.00000
    190     -14.7959      2.00000
    191     -14.7718      2.00000
    192     -14.7607      2.00000
    193     -14.7603      2.00000
    194     -14.7279      2.00000
    195     -14.7173      2.00000
    196     -14.5703      2.00000
    197     -14.5278      2.00000
    198     -14.4604      2.00000
    199      -6.9539      2.00000
    200      -5.4165      2.00000
    201      -5.3278      2.00000
    202      -5.2211      2.00000
    203      -5.1006      2.00000
    204      -5.0706      2.00000
    205      -4.9946      2.00000
    206      -4.9716      2.00000
    207      -4.9652      2.00000
    208      -4.9346      2.00000
    209      -4.8824      2.00000
    210      -4.8005      2.00000
    211      -4.7898      2.00000
    212      -4.7528      2.00000
    213      -4.7059      2.00000
    214      -4.6775      2.00000
    215      -4.6605      2.00000
    216      -4.6027      2.00000
    217      -4.5378      2.00000
    218      -3.6806      2.00000
    219      -3.4945      2.00000
    220      -3.3799      2.00000
    221      -3.2531      2.00000
    222      -3.2379      2.00000
    223      -3.1346      2.00000
    224      -3.1159      2.00000
    225      -3.0867      2.00000
    226      -3.0712      2.00000
    227      -3.0462      2.00000
    228      -3.0130      2.00000
    229      -2.9916      2.00000
    230      -2.9724      2.00000
    231      -2.9618      2.00000
    232      -2.9461      2.00000
    233      -2.9241      2.00000
    234      -2.8961      2.00000
    235      -2.8721      2.00000
    236      -2.8454      2.00000
    237      -2.8025      2.00000
    238      -2.7864      2.00000
    239      -2.7655      2.00000
    240      -2.7424      2.00000
    241      -2.7393      2.00000
    242      -2.7358      2.00000
    243      -2.7211      2.00000
    244      -2.7082      2.00000
    245      -2.6878      2.00000
    246      -2.6671      2.00000
    247      -2.6578      2.00000
    248      -2.6298      2.00000
    249      -2.6261      2.00000
    250      -2.5985      2.00000
    251      -2.5900      2.00000
    252      -2.5603      2.00000
    253      -2.5591      2.00000
    254      -2.5518      2.00000
    255      -2.5136      2.00000
    256      -2.4975      2.00000
    257      -2.4755      2.00000
    258      -2.4427      2.00000
    259      -2.4188      2.00000
    260      -2.4092      2.00000
    261      -2.3951      2.00000
    262      -2.3818      2.00000
    263      -2.3454      2.00000
    264      -2.3334      2.00000
    265      -2.2949      2.00000
    266      -2.2741      2.00000
    267      -2.2609      2.00000
    268      -2.2251      2.00000
    269      -2.2065      2.00000
    270      -2.1808      2.00000
    271      -2.1751      2.00000
    272      -2.1450      2.00000
    273      -2.1196      2.00000
    274      -2.0850      2.00000
    275      -2.0339      2.00000
    276      -1.9710      2.00000
    277      -1.7486      2.00000
    278      -1.6526      2.00000
    279      -1.2153      2.00000
    280      -1.1325      2.00000
    281      -1.0537      2.00000
    282      -1.0482      2.00000
    283      -1.0023      2.00000
    284      -0.9660      2.00000
    285      -0.9509      2.00000
    286      -0.8696      2.00000
    287      -0.8549      2.00000
    288      -0.8082      2.00000
    289      -0.7996      2.00000
    290      -0.7801      2.00000
    291      -0.7618      2.00000
    292      -0.7395      2.00000
    293      -0.7169      2.00000
    294      -0.7028      2.00000
    295      -0.6973      2.00000
    296      -0.6785      2.00000
    297      -0.6660      2.00000
    298      -0.6341      2.00000
    299      -0.6248      2.00000
    300      -0.6183      2.00000
    301      -0.6081      2.00000
    302      -0.5583      2.00000
    303      -0.5469      2.00000
    304      -0.5360      2.00000
    305      -0.5223      2.00000
    306      -0.4920      2.00000
    307      -0.4615      2.00000
    308      -0.4486      2.00000
    309      -0.4366      2.00000
    310      -0.4249      2.00000
    311      -0.3849      2.00000
    312      -0.3752      2.00000
    313      -0.3659      2.00000
    314      -0.3476      2.00000
    315      -0.3409      2.00000
    316      -0.3143      2.00000
    317      -0.3072      2.00000
    318      -0.2995      2.00000
    319      -0.2863      2.00000
    320      -0.2780      2.00000
    321      -0.2664      2.00000
    322      -0.2344      2.00000
    323      -0.2262      2.00000
    324      -0.2148      2.00000
    325      -0.2068      2.00000
    326      -0.1964      2.00000
    327      -0.1793      2.00000
    328      -0.1605      2.00000
    329      -0.1391      2.00000
    330      -0.1286      2.00000
    331      -0.1167      2.00000
    332      -0.1150      2.00000
    333      -0.0867      2.00000
    334      -0.0632      2.00000
    335      -0.0427      2.00000
    336      -0.0069      2.00000
    337       0.0043      2.00000
    338       0.0173      2.00000
    339       0.0475      2.00000
    340       0.0532      2.00000
    341       0.0695      2.00000
    342       0.0878      2.00000
    343       0.0986      2.00000
    344       0.1292      2.00000
    345       0.1536      2.00000
    346       0.1783      2.00000
    347       0.2046      2.00000
    348       0.2153      2.00000
    349       0.2203      2.00000
    350       0.2458      2.00000
    351       0.2567      2.00000
    352       0.2820      2.00000
    353       0.3045      2.00000
    354       0.3369      2.00000
    355       0.3475      2.00000
    356       0.3829      2.00000
    357       0.4100      2.00000
    358       0.4187      2.00000
    359       0.4487      2.00000
    360       0.4773      2.00000
    361       0.4956      2.00000
    362       0.5264      2.00000
    363       0.5487      2.00000
    364       0.5593      2.00000
    365       0.6459      2.00000
    366       0.6757      2.00000
    367       0.6947      2.00000
    368       0.7089      2.00000
    369       0.7221      2.00000
    370       0.8590      2.00000
    371       0.8757      2.00000
    372       0.9068      2.00000
    373       0.9421      2.00000
    374       0.9821      2.00000
    375       1.0031      2.00000
    376       1.0131      2.00000
    377       1.0537      2.00000
    378       1.0639      2.00000
    379       1.0757      2.00000
    380       1.1099      2.00000
    381       1.1138      2.00000
    382       1.1195      2.00000
    383       1.1713      2.00000
    384       1.1763      2.00000
    385       1.2093      2.00000
    386       1.2199      2.00000
    387       1.2292      2.00000
    388       1.2429      2.00000
    389       1.2472      2.00000
    390       1.2630      2.00000
    391       1.2777      2.00000
    392       1.2853      2.00000
    393       1.3063      2.00000
    394       1.3342      2.00000
    395       1.3471      2.00000
    396       1.3560      2.00000
    397       1.3710      2.00000
    398       1.3918      2.00000
    399       1.4050      2.00000
    400       1.4087      2.00000
    401       1.4177      2.00000
    402       1.4320      2.00000
    403       1.4363      2.00000
    404       1.4590      2.00000
    405       1.4753      2.00000
    406       1.4818      2.00000
    407       1.5012      2.00000
    408       1.5094      2.00000
    409       1.5241      2.00000
    410       1.5444      2.00000
    411       1.5550      2.00000
    412       1.5703      2.00000
    413       1.5996      2.00000
    414       1.6054      2.00000
    415       1.6148      2.00000
    416       1.6190      2.00000
    417       1.6521      2.00000
    418       1.6559      2.00000
    419       1.6907      2.00000
    420       1.7066      2.00000
    421       1.7155      2.00000
    422       1.7354      2.00000
    423       1.7630      2.00000
    424       1.7799      2.00000
    425       1.7998      2.00000
    426       1.8124      2.00000
    427       1.8361      2.00000
    428       1.8780      2.00000
    429       1.9323      2.00000
    430       1.9654      2.00000
    431       1.9920      2.00000
    432       2.0410      2.00000
    433       7.1597      0.00000
    434       7.9453      0.00000
    435       7.9625      0.00000
    436       8.0708      0.00000
    437       8.1007      0.00000
    438       8.1446      0.00000
    439       8.2914      0.00000
    440       8.3123      0.00000
    441       8.3908      0.00000
    442       8.4675      0.00000
    443       8.4907      0.00000
    444       8.5124      0.00000
    445       8.5508      0.00000
    446       8.5791      0.00000
    447       8.5963      0.00000
    448       8.6143      0.00000
    449       8.6498      0.00000
    450       8.6733      0.00000
    451       8.6811      0.00000
    452       8.7276      0.00000
    453       8.7445      0.00000
    454       8.7996      0.00000
    455       8.8225      0.00000
    456       8.8349      0.00000
    457       8.8607      0.00000
    458       8.8777      0.00000
    459       8.9003      0.00000
    460       8.9371      0.00000
    461       8.9605      0.00000
    462       8.9776      0.00000
    463       9.0042      0.00000
    464       9.0075      0.00000
    465       9.0186      0.00000
    466       9.0456      0.00000
    467       9.0556      0.00000
    468       9.0944      0.00000
    469       9.1009      0.00000
    470       9.1161      0.00000
    471       9.1400      0.00000
    472       9.1604      0.00000
    473       9.1815      0.00000
    474       9.1961      0.00000
    475       9.2134      0.00000
    476       9.2230      0.00000
    477       9.2260      0.00000
    478       9.2409      0.00000
    479       9.2491      0.00000
    480       9.2685      0.00000
    481       9.2806      0.00000
    482       9.2952      0.00000
    483       9.3269      0.00000
    484       9.3372      0.00000
    485       9.3524      0.00000
    486       9.3619      0.00000
    487       9.3658      0.00000
    488       9.3875      0.00000
    489       9.3978      0.00000
    490       9.4197      0.00000
    491       9.4202      0.00000
    492       9.4320      0.00000
    493       9.4697      0.00000
    494       9.4737      0.00000
    495       9.4980      0.00000
    496       9.5144      0.00000
    497       9.5309      0.00000
    498       9.5445      0.00000
    499       9.5619      0.00000
    500       9.5629      0.00000
    501       9.5782      0.00000
    502       9.5810      0.00000
    503       9.6015      0.00000
    504       9.6141      0.00000
    505       9.6245      0.00000
    506       9.6381      0.00000
    507       9.6578      0.00000
    508       9.6704      0.00000
    509       9.6911      0.00000
    510       9.7025      0.00000
    511       9.7061      0.00000
    512       9.7158      0.00000
    513       9.7257      0.00000
    514       9.7551      0.00000
    515       9.7651      0.00000
    516       9.7837      0.00000
    517       9.7988      0.00000
    518       9.8171      0.00000
    519       9.8311      0.00000
    520       9.8414      0.00000
    521       9.8584      0.00000
    522       9.8730      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16931.87804-16782.06349-15842.90315    39.37776   -13.46415   -51.15925
  Hartree  5569.07876  5636.79514  6094.80493    17.97654     3.08773   -22.69416
  E(xc)   -4053.76625 -4053.16144 -4048.87129     0.17853    -0.22897    -0.11715
  Local   -1915.10725 -2111.42637 -3453.27602   -48.65160    -0.87214    67.12042
  n-local -2183.58348 -2182.86910 -2199.84423     1.30712     0.98240    -0.44808
  augment  1164.25823  1162.86458  1165.41329    -0.74768     0.57983     0.51104
  Kinetic 15138.30741 15114.43116 15071.35241   -14.00605     9.04431     6.42324
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78715   -51.52604   -49.42058    -4.56539    -0.87099    -0.36394
  in kB     -47.70763   -50.38593   -48.32705    -4.46437    -0.85172    -0.35589
  external pressure =      -48.81 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.372E+01 0.980E+02   -.113E+03 0.586E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   0.140E-03 -.376E-03 -.167E-02
   0.993E+02 -.717E+00 0.105E+03   -.120E+03 0.816E+01 -.131E+03   0.205E+02 -.744E+01 0.264E+02   -.682E-04 -.105E-03 -.981E-04
   0.105E+03 0.444E+01 0.891E+02   -.123E+03 0.563E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.305E-03 0.169E-03 0.145E-02
   -.891E+02 0.295E+01 -.959E+02   0.105E+03 -.143E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   -.266E-04 -.126E-03 -.208E-03
   -.108E+03 -.477E+00 -.104E+03   0.127E+03 -.872E+01 0.132E+03   -.188E+02 0.919E+01 -.275E+02   -.791E-03 0.351E-05 0.207E-02
   -.889E+02 -.184E+01 -.103E+03   0.106E+03 -.868E+01 0.131E+03   -.167E+02 0.105E+02 -.275E+02   0.106E-03 -.473E-03 -.176E-02
   -.501E+02 0.790E+02 0.979E+02   0.509E+02 -.989E+02 -.124E+03   -.857E+00 0.199E+02 0.266E+02   0.265E-03 0.293E-03 -.177E-02
   -.581E+02 0.799E+02 0.104E+03   0.623E+02 -.101E+03 -.131E+03   -.423E+01 0.208E+02 0.268E+02   0.173E-03 -.111E-03 -.119E-03
   -.584E+02 0.896E+02 0.851E+02   0.588E+02 -.110E+03 -.110E+03   -.356E+00 0.203E+02 0.250E+02   -.319E-03 0.228E-03 0.155E-02
   0.422E+02 -.730E+02 -.924E+02   -.407E+02 0.925E+02 0.119E+03   -.151E+01 -.196E+02 -.263E+02   0.895E-04 0.139E-04 -.349E-03
   0.661E+02 -.853E+02 -.104E+03   -.686E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   0.542E-03 -.485E-03 0.222E-02
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.950E+02 0.130E+03   -.621E+00 -.197E+02 -.274E+02   0.339E-03 0.336E-03 -.172E-02
   -.420E+02 -.821E+02 0.987E+02   0.588E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   -.415E-03 0.663E-04 -.173E-02
   -.395E+02 -.837E+02 0.101E+03   0.567E+02 0.934E+02 -.129E+03   -.172E+02 -.975E+01 0.275E+02   -.114E-03 -.264E-04 0.211E-04
   -.449E+02 -.900E+02 0.992E+02   0.620E+02 0.994E+02 -.125E+03   -.172E+02 -.947E+01 0.259E+02   -.944E-04 -.417E-03 0.164E-02
   0.389E+02 0.714E+02 -.106E+03   -.558E+02 -.790E+02 0.134E+03   0.169E+02 0.760E+01 -.276E+02   -.163E-03 -.197E-04 -.112E-03
   0.513E+02 0.768E+02 -.982E+02   -.689E+02 -.857E+02 0.126E+03   0.175E+02 0.889E+01 -.277E+02   0.425E-03 0.100E-02 0.162E-02
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.898E+01 -.278E+02   -.462E-03 0.185E-03 -.169E-02
   -.913E+02 -.513E+01 0.100E+03   0.109E+03 -.395E+01 -.127E+03   -.174E+02 0.907E+01 0.273E+02   -.926E-04 -.592E-05 -.720E-03
   -.968E+02 -.263E+01 0.103E+03   0.113E+03 -.733E+01 -.131E+03   -.162E+02 0.998E+01 0.287E+02   0.199E-04 -.268E-03 0.177E-02
   -.926E+02 -.161E+01 0.999E+02   0.110E+03 -.802E+01 -.126E+03   -.171E+02 0.963E+01 0.263E+02   -.410E-03 -.962E-04 -.118E-02
   0.851E+02 -.230E+00 -.104E+03   -.101E+03 0.108E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.246E-03 0.733E-04 -.679E-03
   0.867E+02 -.574E+01 -.872E+02   -.101E+03 0.170E+02 0.115E+03   0.146E+02 -.113E+02 -.273E+02   -.189E-03 -.313E-03 0.192E-02
   0.849E+02 0.465E+01 -.105E+03   -.101E+03 0.550E+01 0.133E+03   0.164E+02 -.102E+02 -.281E+02   0.938E-04 -.154E-04 -.196E-03
   0.524E+02 -.788E+02 0.997E+02   -.528E+02 0.989E+02 -.127E+03   0.372E+00 -.201E+02 0.272E+02   0.109E-04 -.466E-04 -.648E-03
   0.586E+02 -.767E+02 0.103E+03   -.581E+02 0.961E+02 -.131E+03   -.574E+00 -.194E+02 0.283E+02   0.469E-03 0.281E-03 0.183E-02
   0.502E+02 -.791E+02 0.100E+03   -.503E+02 0.987E+02 -.127E+03   0.298E-01 -.196E+02 0.266E+02   0.301E-03 -.349E-03 -.115E-02
   -.440E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.131E+03   0.137E+01 0.193E+02 -.272E+02   0.590E-04 -.186E-03 -.715E-03
   -.439E+02 0.804E+02 -.823E+02   0.405E+02 -.995E+02 0.108E+03   0.331E+01 0.191E+02 -.259E+02   0.369E-03 0.123E-03 0.170E-02
   -.476E+02 0.754E+02 -.104E+03   0.467E+02 -.952E+02 0.132E+03   0.853E+00 0.198E+02 -.282E+02   -.433E-04 0.287E-05 -.230E-03
   0.413E+02 0.840E+02 0.100E+03   -.581E+02 -.959E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   0.112E-03 0.197E-04 -.583E-03
   0.494E+02 0.734E+02 0.103E+03   -.660E+02 -.848E+02 -.129E+03   0.166E+02 0.112E+02 0.258E+02   -.571E-03 -.103E-02 0.209E-02
   0.454E+02 0.814E+02 0.963E+02   -.626E+02 -.915E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   0.279E-04 0.423E-03 -.121E-02
   -.440E+02 -.756E+02 -.103E+03   0.616E+02 0.846E+02 0.130E+03   -.176E+02 -.906E+01 -.270E+02   0.182E-03 0.169E-03 -.694E-03
   -.501E+02 -.689E+02 -.965E+02   0.677E+02 0.776E+02 0.122E+03   -.176E+02 -.873E+01 -.253E+02   -.127E-04 0.198E-03 0.196E-02
   -.419E+02 -.809E+02 -.102E+03   0.595E+02 0.909E+02 0.130E+03   -.177E+02 -.997E+01 -.279E+02   -.114E-03 -.101E-04 -.380E-03
   -.654E+02 -.238E+02 -.393E+01   0.911E+02 0.429E+02 0.427E+01   -.257E+02 -.191E+02 -.336E+00   0.164E-03 0.118E-03 -.171E-02
   -.745E+02 -.244E+02 -.193E+01   0.100E+03 0.439E+02 0.307E+01   -.259E+02 -.195E+02 -.112E+01   0.139E-03 0.396E-04 0.110E-02
   -.654E+02 -.246E+02 -.264E+01   0.915E+02 0.434E+02 0.313E+01   -.260E+02 -.188E+02 -.485E+00   -.102E-02 -.495E-03 0.765E-03
   0.629E+02 0.251E+02 0.226E+01   -.888E+02 -.439E+02 -.257E+01   0.259E+02 0.189E+02 0.307E+00   -.372E-03 -.212E-03 -.633E-03
   0.744E+02 0.232E+02 0.562E+01   -.986E+02 -.442E+02 -.624E+01   0.242E+02 0.210E+02 0.619E+00   0.459E-03 0.790E-04 0.272E-02
   0.638E+02 0.233E+02 -.652E+00   -.895E+02 -.425E+02 0.714E+00   0.257E+02 0.192E+02 -.615E-01   0.270E-03 0.110E-03 -.219E-02
   0.523E+02 -.412E+02 -.390E+01   -.818E+02 0.539E+02 0.402E+01   0.295E+02 -.128E+02 -.120E+00   -.175E-03 0.130E-04 -.176E-02
   0.540E+02 -.326E+02 -.898E+00   -.835E+02 0.459E+02 0.732E+00   0.295E+02 -.134E+02 0.173E+00   -.218E-03 0.364E-04 0.973E-03
   0.514E+02 -.469E+02 0.976E-02   -.807E+02 0.599E+02 0.534E+00   0.293E+02 -.131E+02 -.554E+00   0.867E-03 -.626E-03 0.745E-03
   -.519E+02 0.475E+02 0.136E+01   0.811E+02 -.602E+02 -.187E+01   -.291E+02 0.127E+02 0.511E+00   0.275E-03 -.253E-03 -.638E-03
   -.581E+02 0.192E+02 0.753E+01   0.889E+02 -.294E+02 -.810E+01   -.308E+02 0.102E+02 0.578E+00   -.245E-03 -.298E-03 0.267E-02
   -.526E+02 0.429E+02 -.648E+00   0.820E+02 -.557E+02 0.555E+00   -.295E+02 0.127E+02 0.993E-01   -.250E-03 0.185E-03 -.212E-02
   0.110E+02 0.663E+02 0.707E+00   -.729E+01 -.982E+02 -.941E+00   -.374E+01 0.318E+02 0.236E+00   0.114E-04 -.121E-03 -.175E-02
   0.593E+00 0.673E+02 0.887E+01   0.426E+01 -.991E+02 -.915E+01   -.483E+01 0.318E+02 0.268E+00   0.939E-04 -.286E-04 0.908E-03
   0.102E+02 0.697E+02 0.103E+01   -.654E+01 -.102E+03 -.998E+00   -.363E+01 0.318E+02 -.348E-01   0.152E-03 0.947E-03 0.794E-03
   -.870E+01 -.703E+02 -.830E+01   0.520E+01 0.102E+03 0.905E+01   0.350E+01 -.320E+02 -.751E+00   -.429E-04 0.290E-03 -.618E-03
   0.513E+01 -.633E+02 0.331E+00   -.116E+02 0.948E+02 -.384E+00   0.653E+01 -.316E+02 0.589E-01   0.160E-03 -.378E-03 0.275E-02
   -.104E+02 -.663E+02 -.394E+01   0.663E+01 0.982E+02 0.437E+01   0.379E+01 -.319E+02 -.422E+00   0.185E-04 -.270E-03 -.219E-02
   -.859E+02 0.128E+02 0.181E+01   0.114E+03 0.198E+01 -.274E+01   -.285E+02 -.148E+02 0.929E+00   -.190E-04 -.191E-03 -.138E-02
   -.824E+02 0.335E+01 0.269E+02   0.110E+03 0.122E+02 -.307E+02   -.279E+02 -.156E+02 0.380E+01   0.278E-03 -.167E-03 0.602E-03
   -.873E+02 0.145E+02 0.380E+00   0.116E+03 0.486E+00 -.979E+00   -.285E+02 -.150E+02 0.609E+00   0.352E-03 0.132E-03 0.758E-03
   0.849E+02 -.142E+02 -.173E+01   -.114E+03 -.601E+00 0.124E+01   0.286E+02 0.148E+02 0.492E+00   0.438E-05 0.172E-04 -.441E-03
   0.638E+02 0.731E+01 -.130E+02   -.900E+02 -.240E+02 0.148E+02   0.261E+02 0.167E+02 -.184E+01   0.446E-04 -.188E-03 0.240E-02
   0.854E+02 -.132E+02 0.746E+00   -.114E+03 -.166E+01 -.108E+01   0.284E+02 0.148E+02 0.337E+00   0.156E-03 -.262E-03 -.188E-02
   0.324E+02 -.804E+02 0.302E+01   -.595E+02 0.976E+02 -.408E+01   0.270E+02 -.172E+02 0.106E+01   0.108E-03 0.135E-03 -.137E-02
   0.365E+02 -.732E+02 0.119E+02   -.638E+02 0.901E+02 -.148E+02   0.273E+02 -.169E+02 0.297E+01   0.175E-03 0.137E-03 0.590E-03
   0.324E+02 -.846E+02 0.295E+01   -.595E+02 0.102E+03 -.382E+01   0.272E+02 -.175E+02 0.888E+00   -.350E-03 0.158E-03 0.811E-03
   -.339E+02 0.839E+02 -.107E+01   0.611E+02 -.101E+03 0.474E+00   -.272E+02 0.176E+02 0.604E+00   -.423E-04 0.383E-04 -.447E-03
   -.506E+02 0.561E+02 -.202E+01   0.785E+02 -.699E+02 0.324E+01   -.279E+02 0.138E+02 -.124E+01   0.109E-03 0.122E-03 0.236E-02
   -.315E+02 0.806E+02 -.206E+01   0.585E+02 -.978E+02 0.204E+01   -.270E+02 0.172E+02 0.176E-01   0.192E-03 0.170E-03 -.194E-02
   0.551E+02 0.676E+02 -.362E+01   -.566E+02 -.997E+02 0.338E+01   0.144E+01 0.321E+02 0.247E+00   -.196E-03 -.349E-05 -.133E-02
   0.679E+02 0.727E+02 -.297E+01   -.707E+02 -.105E+03 0.321E+01   0.280E+01 0.323E+02 -.215E+00   -.382E-03 0.370E-03 0.724E-03
   0.554E+02 0.656E+02 -.270E+01   -.569E+02 -.978E+02 0.310E+01   0.150E+01 0.321E+02 -.372E+00   0.308E-04 -.345E-03 0.785E-03
   -.526E+02 -.668E+02 0.990E+01   0.540E+02 0.986E+02 -.121E+02   -.142E+01 -.319E+02 0.221E+01   -.550E-04 -.512E-04 -.534E-03
   -.426E+02 -.614E+02 0.148E+02   0.424E+02 0.927E+02 -.167E+02   0.213E+00 -.314E+02 0.186E+01   -.410E-03 -.648E-03 0.225E-02
   -.546E+02 -.683E+02 0.378E+01   0.560E+02 0.100E+03 -.462E+01   -.139E+01 -.321E+02 0.835E+00   -.270E-03 -.560E-05 -.192E-02
   -.123E+00 0.243E+00 0.287E+02   0.221E+00 0.929E-01 -.616E+02   -.987E-01 -.336E+00 0.329E+02   0.438E-04 -.874E-05 -.355E-03
   -.164E+02 -.389E+02 0.150E+02   0.258E+02 0.602E+02 -.375E+02   -.933E+01 -.213E+02 0.224E+02   0.155E-03 0.337E-03 0.107E-02
   0.173E+01 0.284E+01 0.441E+02   -.188E+01 -.279E+01 -.771E+02   0.155E+00 -.484E-01 0.330E+02   -.129E-03 0.589E-05 0.138E-02
   0.482E+00 -.922E+00 0.256E+02   -.659E-01 0.213E+01 -.584E+02   -.421E+00 -.122E+01 0.328E+02   0.696E-04 0.129E-04 0.147E-03
   0.258E+02 0.551E+02 -.719E+01   -.406E+02 -.927E+02 -.656E+00   0.148E+02 0.377E+02 0.788E+01   0.486E-03 0.138E-02 -.456E-02
   0.124E+00 0.395E+00 0.320E+02   -.176E+00 -.273E+00 -.649E+02   0.520E-01 -.121E+00 0.329E+02   -.363E-04 0.583E-05 -.873E-03
   0.106E+03 0.449E+02 -.982E+00   -.104E+03 -.457E+02 0.102E+01   -.192E+01 0.825E+00 -.316E-01   -.125E-03 0.181E-03 -.303E-02
   0.983E+02 0.371E+02 0.911E+00   -.962E+02 -.376E+02 -.119E+01   -.216E+01 0.428E+00 0.266E+00   -.218E-03 0.276E-03 0.205E-02
   0.110E+03 0.476E+02 0.134E+02   -.108E+03 -.484E+02 -.127E+02   -.184E+01 0.781E+00 -.716E+00   -.727E-04 0.772E-03 0.150E-02
   -.107E+03 -.474E+02 -.371E+01   0.105E+03 0.482E+02 0.331E+01   0.197E+01 -.780E+00 0.403E+00   -.312E-05 0.339E-04 -.115E-02
   -.108E+03 -.572E+02 0.210E+01   0.105E+03 0.564E+02 -.173E+01   0.262E+01 0.856E+00 -.383E+00   -.675E-03 -.243E-03 0.486E-02
   -.108E+03 -.479E+02 0.104E+02   0.106E+03 0.486E+02 -.987E+01   0.198E+01 -.775E+00 -.507E+00   -.465E-03 -.293E-04 -.357E-02
   -.957E+02 0.699E+02 0.649E+00   0.953E+02 -.678E+02 -.609E+00   0.328E+00 -.212E+01 -.345E-01   -.613E-04 -.250E-03 -.315E-02
   -.911E+02 0.573E+02 -.224E+01   0.908E+02 -.555E+02 0.124E+01   0.248E+00 -.177E+01 0.982E+00   -.337E-03 -.141E-03 0.175E-02
   -.964E+02 0.757E+02 0.179E+02   0.963E+02 -.736E+02 -.172E+02   0.102E+00 -.205E+01 -.716E+00   -.614E-03 -.212E-03 0.153E-02
   0.889E+02 -.742E+02 -.274E+01   -.887E+02 0.721E+02 0.244E+01   -.216E+00 0.213E+01 0.304E+00   -.442E-05 -.907E-05 -.110E-02
   0.120E+03 -.545E+02 0.220E+01   -.117E+03 0.524E+02 -.196E+01   -.305E+01 0.211E+01 -.255E+00   0.438E-03 -.133E-03 0.426E-02
   0.954E+02 -.695E+02 0.750E+01   -.951E+02 0.674E+02 -.699E+01   -.317E+00 0.210E+01 -.495E+00   0.249E-03 -.313E-03 -.349E-02
   -.109E+02 -.118E+03 0.177E+01   0.932E+01 0.116E+03 -.168E+01   0.162E+01 0.134E+01 -.868E-01   0.245E-03 0.113E-03 -.307E-02
   0.853E+01 -.106E+03 -.279E+01   -.948E+01 0.104E+03 0.202E+01   0.909E+00 0.147E+01 0.759E+00   0.751E-03 0.700E-04 0.145E-02
   -.878E+01 -.119E+03 0.206E+02   0.713E+01 0.117E+03 -.198E+02   0.164E+01 0.118E+01 -.737E+00   0.499E-03 -.486E-03 0.171E-02
   0.150E+02 0.113E+03 -.880E+01   -.133E+02 -.111E+03 0.828E+01   -.174E+01 -.129E+01 0.530E+00   0.215E-03 0.104E-03 -.112E-02
   -.340E+02 0.121E+03 0.273E+01   0.332E+02 -.118E+03 -.271E+01   0.731E+00 -.345E+01 -.310E-01   0.308E-03 0.419E-03 0.458E-02
   0.119E+02 0.118E+03 0.750E+01   -.103E+02 -.116E+03 -.700E+01   -.164E+01 -.131E+01 -.488E+00   0.139E-03 0.376E-03 -.365E-02
   0.141E+01 0.614E+01 -.626E+02   -.109E+01 -.615E+01 0.622E+02   -.318E+00 0.363E-02 0.464E+00   -.126E-03 0.544E-06 0.159E-03
   -.122E+02 0.256E+01 -.393E+02   0.119E+02 -.260E+01 0.400E+02   0.331E+00 0.241E-01 -.699E+00   0.691E-04 -.880E-04 0.443E-02
   0.166E+01 0.101E+01 -.523E+02   -.160E+01 -.994E+00 0.526E+02   -.561E-01 -.200E-01 -.363E+00   0.313E-04 0.178E-04 -.449E-02
   0.338E+01 0.154E+02 0.390E+02   -.330E+01 -.150E+02 -.397E+02   -.959E-01 -.336E+00 0.755E+00   -.640E-04 -.401E-05 -.270E-03
   0.246E+01 -.750E+01 0.646E+02   -.273E+01 0.750E+01 -.637E+02   0.263E+00 -.137E-02 -.862E+00   0.191E-03 -.112E-03 0.449E-02
   -.487E+00 -.438E+00 0.517E+02   0.501E+00 0.434E+00 -.516E+02   -.157E-01 0.516E-02 -.700E-01   -.255E-04 -.264E-04 -.438E-02
   0.474E+01 0.124E+01 -.636E+02   -.460E+01 -.124E+01 0.634E+02   -.138E+00 -.437E-02 0.212E+00   -.879E-04 -.465E-05 -.196E-02
   0.828E+01 -.185E+02 -.514E+02   -.859E+01 0.182E+02 0.508E+02   0.307E+00 0.262E+00 0.572E+00   0.111E-03 -.295E-03 0.404E-02
   0.225E+01 0.425E+00 -.414E+02   -.220E+01 -.418E+00 0.423E+02   -.435E-01 -.144E-01 -.909E+00   0.859E-04 0.352E-04 -.205E-02
   -.627E+01 0.290E+01 0.420E+02   0.622E+01 -.289E+01 -.425E+02   0.450E-01 -.877E-02 0.451E+00   0.452E-05 -.539E-04 -.216E-02
   -.156E+02 0.255E+02 0.428E+02   0.155E+02 -.253E+02 -.437E+02   0.519E-01 -.206E+00 0.914E+00   -.778E-04 -.519E-04 0.410E-02
   -.327E+01 -.164E+01 0.656E+02   0.318E+01 0.166E+01 -.649E+02   0.934E-01 -.141E-01 -.637E+00   0.663E-04 -.826E-04 -.201E-02
   0.102E+02 0.410E+02 -.350E+00   -.112E+02 -.402E+02 0.492E+00   0.101E+01 -.750E+00 -.121E+00   -.585E-04 -.183E-03 -.153E-02
   0.782E+01 0.320E+02 0.112E+02   -.896E+01 -.314E+02 -.112E+02   0.116E+01 -.565E+00 -.650E-01   -.101E-03 -.379E-03 0.818E-03
   0.863E+01 0.432E+02 -.167E+01   -.960E+01 -.423E+02 0.217E+01   0.975E+00 -.791E+00 -.491E+00   0.384E-03 -.663E-03 0.715E-03
   -.686E+01 -.433E+02 -.277E+00   0.786E+01 0.424E+02 0.171E+00   -.100E+01 0.856E+00 0.108E+00   -.226E-04 -.238E-03 -.511E-03
   -.202E+02 -.364E+02 -.194E+01   0.220E+02 0.354E+02 0.186E+01   -.178E+01 0.106E+01 0.582E-01   -.239E-03 -.121E-03 0.241E-02
   -.977E+01 -.414E+02 0.626E+00   0.108E+02 0.406E+02 -.240E+00   -.102E+01 0.763E+00 -.361E+00   -.169E-03 -.216E-03 -.195E-02
   -.409E+02 -.130E+02 -.151E+00   0.407E+02 0.117E+02 0.295E+00   0.172E+00 0.129E+01 -.123E+00   0.203E-03 0.822E-04 -.154E-02
   -.402E+02 -.117E+02 0.708E+01   0.401E+02 0.105E+02 -.741E+01   0.103E+00 0.117E+01 0.316E+00   0.339E-03 0.875E-04 0.982E-03
   -.424E+02 -.134E+02 -.176E+01   0.421E+02 0.123E+02 0.243E+01   0.279E+00 0.117E+01 -.660E+00   0.509E-03 0.541E-03 0.603E-03
   0.413E+02 0.145E+02 0.174E+01   -.410E+02 -.132E+02 -.175E+01   -.282E+00 -.127E+01 0.129E-01   0.224E-03 0.229E-03 -.484E-03
   0.494E+02 0.278E+01 0.102E+01   -.493E+02 -.659E+00 -.934E+00   -.891E-01 -.210E+01 -.116E+00   0.478E-03 -.150E-03 0.229E-02
   0.413E+02 0.122E+02 0.122E-01   -.412E+02 -.109E+02 0.314E+00   -.157E+00 -.128E+01 -.306E+00   0.286E-03 -.954E-04 -.193E-02
   0.316E+02 -.281E+02 -.194E+01   -.304E+02 0.286E+02 0.210E+01   -.114E+01 -.501E+00 -.131E+00   -.160E-03 0.105E-03 -.157E-02
   0.302E+02 -.239E+02 -.219E+01   -.296E+02 0.242E+02 0.158E+01   -.614E+00 -.294E+00 0.612E+00   -.330E-03 0.465E-04 0.599E-03
   0.319E+02 -.330E+02 0.917E+00   -.306E+02 0.333E+02 -.313E+00   -.119E+01 -.418E+00 -.611E+00   -.770E-03 0.140E-03 0.760E-03
   -.303E+02 0.285E+02 -.286E+00   0.290E+02 -.291E+02 0.188E+00   0.129E+01 0.593E+00 0.104E+00   -.238E-03 0.234E-04 -.553E-03
   -.206E+02 0.162E+02 0.951E+01   0.198E+02 -.173E+02 -.855E+01   0.711E+00 0.112E+01 -.986E+00   -.323E-03 0.222E-03 0.228E-02
   -.318E+02 0.289E+02 -.691E-01   0.306E+02 -.294E+02 0.524E+00   0.119E+01 0.484E+00 -.430E+00   -.940E-04 0.325E-03 -.192E-02
   0.111E+01 0.186E+01 -.758E+02   -.123E+01 -.213E+01 0.836E+02   0.108E+00 0.265E+00 -.784E+01   0.214E-04 0.433E-05 -.103E-03
   -.674E+01 -.172E+02 -.708E+02   0.797E+01 0.204E+02 0.780E+02   -.123E+01 -.312E+01 -.731E+01   0.755E-04 0.262E-03 0.346E-03
   -.138E+00 0.164E+00 -.755E+02   0.151E+00 -.188E+00 0.834E+02   -.137E-01 0.215E-01 -.786E+01   -.160E-05 -.589E-07 -.489E-03
   0.204E+00 0.706E+00 -.754E+02   -.234E+00 -.782E+00 0.833E+02   0.274E-01 0.725E-01 -.787E+01   0.123E-04 0.598E-05 -.259E-03
   -.114E+02 -.263E+02 0.514E+02   0.133E+02 0.313E+02 -.570E+02   -.186E+01 -.482E+01 0.562E+01   -.436E-04 -.662E-04 0.317E-03
   -.340E-01 0.678E+00 -.745E+02   0.506E-01 -.739E+00 0.824E+02   -.203E-01 0.551E-01 -.785E+01   -.141E-04 -.373E-05 -.106E-03
   0.153E+02 0.309E+02 -.553E+02   -.175E+02 -.358E+02 0.608E+02   0.220E+01 0.502E+01 -.553E+01   0.158E-04 0.718E-04 0.421E-03
 -----------------------------------------------------------------------------------------------
   -.195E+01 -.118E+02 -.121E+03   0.114E-12 -.270E-12 -.135E-12   0.195E+01 0.118E+02 0.121E+03   0.926E-03 -.689E-03 -.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84601      0.70610      0.42670        -0.003917      0.001531     -0.004758
      2.68837      0.61550      7.40892         0.022691     -0.000402     -0.007763
      2.84183      0.68842     14.24211         0.016235     -0.005326      0.014751
      1.89449      7.54755      6.38901         0.007632     -0.006134     -0.007076
      2.03856      7.57205     13.26904         0.029431     -0.009436      0.008940
      1.89118      7.55968     20.20752         0.000007      0.001855     -0.008897
      7.57200      2.12683      0.43972        -0.001081     -0.002677     -0.003479
      7.69798      2.08290      7.41882        -0.008647      0.013709     -0.000566
      7.50605      2.12004     14.26909        -0.019428      0.015473      0.011662
     -2.65360      6.12942      6.35714        -0.014164      0.005060      0.002068
     -2.85179      6.22484     13.24395        -0.006430      0.004648     -0.000499
     -2.70993      6.14217     20.19517        -0.005276     -0.003687     -0.010473
      3.95456      5.47042      0.42185         0.001455     -0.002046     -0.006380
      3.95822      5.41674      7.33166        -0.015529     -0.043098     -0.004215
      3.93748      5.39875     14.22833        -0.012645     -0.036285     -0.005070
      0.84337      2.94018      6.42960        -0.005270     -0.012506     -0.000811
      0.77977      2.71704     13.33086        -0.019155     -0.004520      0.035092
      0.83866      2.89050     20.21897         0.005160      0.008006     -0.002958
      1.94460      7.62866      3.89223        -0.007953     -0.009883     -0.009021
      1.91418      7.54779     10.77610         0.034716      0.011807      0.014940
      1.92972      7.59391     17.70605        -0.001558     -0.005093     -0.006292
      2.93138      0.74301      2.92918         0.002929     -0.005920     -0.005482
      3.00009      0.74582      9.88972         0.024305     -0.013751     -0.004761
      2.89533      0.70308     16.74441         0.009762     -0.017185      0.000745
     -2.71658      6.16615      3.85906         0.006697     -0.001552     -0.005321
     -2.71163      6.16322     10.75600        -0.026209      0.008423      0.003036
     -2.73775      6.15114     17.69238         0.002588      0.003255     -0.007551
      7.47106      2.17049      2.93936        -0.001068      0.002722     -0.004122
      7.35524      2.20456      9.88896        -0.019458     -0.004261     -0.000178
      7.45914      2.15828     16.76724         0.001926      0.008323     -0.000147
      0.83953      2.74560      3.92604        -0.011074     -0.004955     -0.004864
      0.75509      2.52851     10.87956        -0.006564     -0.103954      0.041161
      0.82130      2.81236     17.71995        -0.005522     -0.002661      0.001917
      3.97111      5.42984      2.92409        -0.006607      0.002142     -0.007112
      3.96359      5.44744      9.84126         0.002891     -0.017878     -0.005741
      3.95618      5.42708     16.73614        -0.009210      0.018766     -0.014435
     -0.82772      4.04025      1.69197        -0.001047      0.001795      0.003680
     -0.83544      4.04166      8.68548         0.000144     -0.002942      0.015715
     -0.85034      4.01987     15.50381         0.013893      0.022082      0.001897
      5.64386      4.27006      5.10596         0.003544      0.007388     -0.003857
      5.65461      4.22421     12.00571         0.005756     -0.008996      0.000823
      5.62789      4.25386     18.94219        -0.003467      0.001989     -0.001800
      1.72400      5.54743      1.68146        -0.004226     -0.002761      0.000491
      1.72282      5.56987      8.59409        -0.004562      0.001553      0.007558
      1.71264      5.52451     15.49196        -0.028764     -0.000132     -0.009140
      3.07320      2.75247      5.15533        -0.014971     -0.005197     -0.003209
      3.03828      2.69148     12.05734        -0.017987     -0.051892      0.017130
      3.06991      2.75689     18.94387        -0.000532     -0.001256      0.003731
     -0.84743      7.01302      1.65936         0.000667     -0.003439     -0.000538
     -0.84754      7.00328      8.59122         0.030389     -0.006127     -0.013905
     -0.87153      6.98147     15.47063         0.014456     -0.032117     -0.004363
      5.67511      1.31477      5.17506         0.001252     -0.013809     -0.001043
      5.64841      1.25379     12.05982         0.020427     -0.001356      0.008796
      5.64458      1.28936     18.96013         0.000167     -0.002394      0.004096
      5.04124      1.05133      1.61957        -0.001573     -0.001850      0.000551
      4.98514      1.06190      8.42305         0.011385      0.003817     -0.008399
      5.02304      1.02006     15.44593         0.002326     -0.010719      0.011216
     -0.23829      7.28133      5.11142        -0.005063     -0.007744      0.008022
     -0.16210      7.19025     12.12264         0.025892     -0.004117     -0.007720
     -0.24396      7.25065     18.92535        -0.001584     -0.004056      0.005239
      6.16402      3.85279      1.62360        -0.000727     -0.000947      0.002591
      6.16906      3.84385      8.45465        -0.003867      0.005150     -0.002553
      6.14129      3.85311     15.45868         0.002631      0.003914      0.019644
     -1.34567      4.43251      5.07801        -0.001485     -0.002175      0.011836
     -1.37370      4.53014     12.10017         0.003199      0.015424     -0.018220
     -1.36523      4.44373     18.93004        -0.000011     -0.000156      0.001895
      3.16374      3.42259      1.65669         0.000247     -0.000012      0.005256
      3.11463      3.41698      8.61854        -0.023614     -0.018391      0.023046
      3.14385      3.39349     15.49786        -0.003179      0.002299      0.026646
      1.62875      4.87240      5.05164        -0.006921     -0.005190      0.006662
      1.52870      4.72233     11.97979        -0.007148     -0.047854     -0.045832
      1.62720      4.87849     18.90951         0.000842      0.003559     -0.001225
      0.01429      0.01491      1.90570        -0.000564     -0.000621     -0.017525
      4.71196      8.15559      8.94575         0.011402      0.032788     -0.133325
      4.76809      8.27574     15.72367        -0.000248      0.001276      0.013942
      0.01403      0.00032      5.37172        -0.004900     -0.006874     -0.001642
      9.55903      0.03178     12.10154         0.052977      0.080034      0.038134
      0.00641      0.01037     19.16765        -0.000260      0.000993     -0.016711
      1.20502      2.08673      1.67015         0.000491     -0.001603      0.005922
      1.12015      1.99811      8.58072         0.003132     -0.012011     -0.016362
      1.19804      2.06062     15.56200         0.007057     -0.013761      0.015616
      3.58248      6.21324      5.09093        -0.003018     -0.008336      0.002859
      3.50183      6.02957     12.05182         0.007173     -0.003751     -0.015397
      3.58427      6.20954     18.95354         0.001435     -0.000371      0.002215
      7.17283      0.01669      1.65875        -0.000826     -0.000505      0.003141
      7.10987      0.01998      8.53304        -0.000676     -0.004310     -0.019893
      7.16390      0.00349     15.52612         0.006560      0.005147      0.005055
      2.39469      0.01814      5.08823        -0.003518     -0.002412      0.004130
      2.64244     -0.01106     12.04020         0.007506      0.004826     -0.003167
      2.40016      0.00667     18.95768         0.000193     -0.001602      0.006234
     -3.56983      6.21498      1.64700        -0.001169     -0.001327      0.003771
     -3.48441      6.19625      8.48798        -0.041386     -0.007187     -0.010127
      5.96271      6.21368     15.50870        -0.006440      0.003815     -0.001694
     -1.18446      2.06922      5.10549        -0.006581     -0.005664      0.006043
      8.04260      2.28691     12.06309        -0.057362      0.013275     -0.002136
     -1.19163      2.08265     18.96735        -0.000427      0.000479      0.007868
      0.03447      5.50445      6.82556        -0.000955     -0.009011      0.004011
      0.01948      5.47125     13.83133         0.003393     -0.015273     -0.012148
      0.01834      5.52046     20.68748         0.000240     -0.003326      0.006556
      4.74473      2.85607      6.79249        -0.010445      0.003303     -0.002058
      4.74129      2.77172     13.78679        -0.006952     -0.001999      0.014629
      4.77395      2.78278     20.66174        -0.000855      0.001236      0.007232
      4.80127      2.75909      3.38199         0.000065     -0.004816      0.004856
      4.76342      2.72461     10.25517        -0.007520     -0.009610     -0.004005
      4.79030      2.75089     17.25204         0.002909     -0.006806      0.007232
      0.00109      5.56201      3.36169        -0.003458     -0.000309      0.005921
     -0.00178      5.58120     10.28274        -0.003519      0.010198     -0.009926
     -0.01079      5.52773     17.23463        -0.000650      0.000753      0.005189
      3.68784      0.27124      1.65756         0.000732      0.002108      0.019259
      3.65494      0.25629      8.56558         0.020375      0.006430     -0.013227
      3.66946      0.24125     15.48497        -0.000510      0.035730      0.001116
      1.11997      8.05191      5.13789        -0.002870      0.011308      0.001410
      1.17398      8.00309     12.06019         0.027010     -0.003525     -0.023872
      1.10944      8.03083     18.95413         0.005296     -0.001105      0.022220
      7.51527      3.06956      1.67327        -0.005194     -0.000836      0.020411
      7.51418      3.06717      8.60048        -0.012312     -0.002763     -0.011940
      7.48558      3.06146     15.51107        -0.045611     -0.020177      0.010024
     -2.68966      5.22670      5.09346        -0.018783     -0.014828      0.002797
     -2.75187      5.27583     12.02672        -0.011176      0.016698     -0.023438
     -2.71750      5.22650     18.94384        -0.004078      0.005504      0.018436
      3.16812      4.98498      1.67185         0.001559     -0.003180      0.020451
      3.15489      4.97960      8.58692        -0.000030     -0.009986      0.011657
      3.15371      4.95518     15.50152         0.038296     -0.026025     -0.006378
      1.62500      3.31145      5.13693         0.009541     -0.011735      0.005377
      1.55914      3.15893     12.06382        -0.003547     -0.056896     -0.020786
      1.62486      3.31691     18.95302        -0.004077     -0.005485      0.023567
     -4.77527      8.23932      6.34928        -0.011517     -0.012043      0.019867
      0.16943      0.44312     12.98201        -0.003061      0.065185     -0.101490
      0.00812      0.00742     20.14636        -0.000374     -0.002355      0.014005
      0.01094      0.00556      2.88363        -0.002609     -0.003307      0.015408
      0.25938      0.69058     11.39826         0.046499      0.185809     -0.031952
      4.77103      8.26966     16.70313        -0.003710     -0.005444      0.022100
      4.43639      7.52248      9.64185         0.069190      0.188429      0.039478
 -----------------------------------------------------------------------------------
    total drift:                               -0.002496     -0.004413     -0.004014


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.47676255 eV

  energy  without entropy=     -941.47676255  energy(sigma->0) =     -941.47676255
 
 d Force = 0.4525902E-03[ 0.191E-04, 0.886E-03]  d Energy = 0.4516351E-03 0.955E-06
 d Force = 0.1568541E-01[ 0.137E-01, 0.176E-01]  d Ewald  = 0.1568485E-01 0.558E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.78715     -4.56539     -0.36394
     -4.56539    -51.52604     -0.87099
     -0.36394     -0.87099    -49.42058
  FORCES: max atom, RMS     0.204576    0.038636
  FORCE total and by dimension    0.445575    0.188429
  Stress total and by dimension   86.723584   51.526042
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.958E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4138
 eigenvalue spectrum of G is  0.6527  0.1748


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.64 KBytes
  max/ min on nodes  :       5756.13       4786.28

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.50: real time    8.54


----------------------------------------- Iteration   46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.6216080E-02  (-0.1045024E+00)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8769435 magnetization 

 Broyden mixing:
  rms(total) = 0.23386E-01    rms(broyden)= 0.23238E-01
  rms(prec ) = 0.23825E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.93295766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81928773
  PAW double counting   =    101755.68662612  -101752.03470598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97133202
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48297938 eV

  energy without entropy =     -941.48297938  energy(sigma->0) =     -941.48297938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2279516E-02  (-0.2636864E-02)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8770803 magnetization 

 Broyden mixing:
  rms(total) = 0.11137E-01    rms(broyden)= 0.11104E-01
  rms(prec ) = 0.11629E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9551
  0.9551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.93031861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.81874340
  PAW double counting   =    101756.58587290  -101752.93285747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97680154
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48525889 eV

  energy without entropy =     -941.48525889  energy(sigma->0) =     -941.48525889


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) : 0.2182187E-03  (-0.7262668E-04)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8769804 magnetization 

 Broyden mixing:
  rms(total) = 0.68726E-02    rms(broyden)= 0.68689E-02
  rms(prec ) = 0.71895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6250
  1.0139  2.2361

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.95701599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82037776
  PAW double counting   =    101756.52227877  -101752.86815061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95263303
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48504068 eV

  energy without entropy =     -941.48504068  energy(sigma->0) =     -941.48504068


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4207
 total energy-change (2. order) : 0.3372411E-04  (-0.6460251E-04)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8767893 magnetization 

 Broyden mixing:
  rms(total) = 0.22876E-02    rms(broyden)= 0.22846E-02
  rms(prec ) = 0.24331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3692
  2.1772  0.9652  0.9652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.98590202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82207312
  PAW double counting   =    101756.26007584  -101752.60408549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.92727083
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48500695 eV

  energy without entropy =     -941.48500695  energy(sigma->0) =     -941.48500695


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.41: real time    1.42

 eigenvalue-minimisations  :  5517
 total energy-change (2. order) : 0.1944359E-04  (-0.3971446E-05)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8767952 magnetization 

 Broyden mixing:
  rms(total) = 0.91095E-03    rms(broyden)= 0.91053E-03
  rms(prec ) = 0.96067E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  2.3142  1.1365  1.1365  0.9502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.97956908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82163216
  PAW double counting   =    101756.18798740  -101752.53180955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93333085
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48498751 eV

  energy without entropy =     -941.48498751  energy(sigma->0) =     -941.48498751


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5106
 total energy-change (2. order) :-0.2107408E-06  (-0.1618894E-05)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8768401 magnetization 

 Broyden mixing:
  rms(total) = 0.41415E-03    rms(broyden)= 0.41360E-03
  rms(prec ) = 0.43872E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4545
  2.4989  1.0480  1.0480  1.3388  1.3388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.97720238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82147067
  PAW double counting   =    101756.08706794  -101752.43055740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93586897
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48498772 eV

  energy without entropy =     -941.48498772  energy(sigma->0) =     -941.48498772


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   46(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4166
 total energy-change (2. order) :-0.3486348E-06  (-0.6084563E-06)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8768401 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.11829806
  -Hartree energ DENC   =    -17300.97943513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82165374
  PAW double counting   =    101756.06857039  -101752.41188433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93399516
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48498807 eV

  energy without entropy =     -941.48498807  energy(sigma->0) =     -941.48498807


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2428       2 -71.5792       3 -71.5877       4 -71.3400       5 -71.8194
       6 -71.2523       7 -71.2295       8 -71.5586       9 -71.6421      10 -71.3644
      11 -71.7267      12 -71.2538      13 -71.2451      14 -71.5035      15 -71.6288
      16 -71.3129      17 -71.8093      18 -71.2501      19 -71.2967      20 -71.8173
      21 -71.3338      22 -71.2187      23 -71.6257      24 -71.4627      25 -71.3271
      26 -71.7498      27 -71.3260      28 -71.2080      29 -71.6801      30 -71.4806
      31 -71.2873      32 -71.9718      33 -71.3507      34 -71.2175      35 -71.6492
      36 -71.4762      37 -71.4499      38 -71.8091      39 -71.7739      40 -71.5744
      41 -72.0609      42 -71.5278      43 -71.4545      44 -71.7279      45 -71.7919
      46 -71.5776      47 -72.0113      48 -71.5334      49 -71.4602      50 -71.8106
      51 -71.7519      52 -71.5424      53 -72.1268      54 -71.5270      55 -71.4377
      56 -71.8027      57 -71.7233      58 -71.5181      59 -72.1700      60 -71.5013
      61 -71.4260      62 -71.7935      63 -71.7361      64 -71.5329      65 -72.0817
      66 -71.5001      67 -71.4361      68 -71.7190      69 -71.7511      70 -71.5300
      71 -72.1253      72 -71.5049      73 -70.9070      74 -71.1904      75 -71.1790
      76 -71.0172      77 -74.4596      78 -70.9693      79 -44.3207      80 -44.8749
      81 -44.5064      82 -44.4254      83 -45.2060      84 -44.3932      85 -44.3159
      86 -44.6028      87 -44.5699      88 -44.4334      89 -45.0131      90 -44.3786
      91 -44.3094      92 -44.6812      93 -44.5844      94 -44.4293      95 -45.1070
      96 -44.3732      97 -44.8736      98 -45.0220      99 -44.6505     100 -44.6908
     101 -45.0284     102 -44.5747     103 -44.6976     104 -45.1265     105 -44.8041
     106 -44.5822     107 -45.0010     108 -44.7276     109 -86.2740     110 -86.6352
     111 -86.5655     112 -86.3608     113 -86.9021     114 -86.3391     115 -86.2665
     116 -86.6410     117 -86.5872     118 -86.3799     119 -86.8310     120 -86.3375
     121 -86.2739     122 -86.5920     123 -86.5922     124 -86.3666     125 -86.9239
     126 -86.3438     127 -35.7343     128 -38.0873     129 -35.6785     130 -35.6337
     131 -37.7588     132 -35.8731     133 -35.9944
 
 
 
 E-fermi :   2.2816     XC(G=0): -10.0045     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3264      2.00000
      2     -36.2547      2.00000
      3     -36.2337      2.00000
      4     -36.1593      2.00000
      5     -36.1466      2.00000
      6     -36.1455      2.00000
      7     -36.1227      2.00000
      8     -35.9827      2.00000
      9     -35.9789      2.00000
     10     -35.9163      2.00000
     11     -35.8464      2.00000
     12     -35.8231      2.00000
     13     -35.8073      2.00000
     14     -35.8026      2.00000
     15     -35.7622      2.00000
     16     -35.7330      2.00000
     17     -35.7092      2.00000
     18     -35.7014      2.00000
     19     -35.6969      2.00000
     20     -35.6933      2.00000
     21     -35.6403      2.00000
     22     -35.5564      2.00000
     23     -35.5517      2.00000
     24     -35.5491      2.00000
     25     -35.5174      2.00000
     26     -35.5036      2.00000
     27     -35.4983      2.00000
     28     -35.4441      2.00000
     29     -35.4398      2.00000
     30     -35.4342      2.00000
     31     -19.1856      2.00000
     32     -18.6433      2.00000
     33     -18.5613      2.00000
     34     -18.4952      2.00000
     35     -18.3596      2.00000
     36     -18.3363      2.00000
     37     -18.3156      2.00000
     38     -18.2745      2.00000
     39     -18.2334      2.00000
     40     -18.2141      2.00000
     41     -18.1030      2.00000
     42     -18.0747      2.00000
     43     -18.0477      2.00000
     44     -18.0357      2.00000
     45     -18.0146      2.00000
     46     -18.0121      2.00000
     47     -17.9673      2.00000
     48     -17.8886      2.00000
     49     -17.8833      2.00000
     50     -17.6796      2.00000
     51     -17.5918      2.00000
     52     -17.5300      2.00000
     53     -17.5051      2.00000
     54     -17.4926      2.00000
     55     -17.4391      2.00000
     56     -17.4204      2.00000
     57     -17.3850      2.00000
     58     -17.3673      2.00000
     59     -17.3593      2.00000
     60     -17.3448      2.00000
     61     -17.3019      2.00000
     62     -17.2967      2.00000
     63     -17.2870      2.00000
     64     -17.2718      2.00000
     65     -17.2522      2.00000
     66     -17.2242      2.00000
     67     -17.1993      2.00000
     68     -17.1960      2.00000
     69     -17.1882      2.00000
     70     -17.1629      2.00000
     71     -17.1522      2.00000
     72     -17.1392      2.00000
     73     -17.1196      2.00000
     74     -17.1159      2.00000
     75     -17.0821      2.00000
     76     -17.0708      2.00000
     77     -17.0671      2.00000
     78     -17.0619      2.00000
     79     -17.0512      2.00000
     80     -17.0469      2.00000
     81     -17.0320      2.00000
     82     -17.0288      2.00000
     83     -17.0198      2.00000
     84     -16.9986      2.00000
     85     -16.9836      2.00000
     86     -16.9705      2.00000
     87     -16.9672      2.00000
     88     -16.9473      2.00000
     89     -16.9462      2.00000
     90     -16.9424      2.00000
     91     -16.9358      2.00000
     92     -16.9168      2.00000
     93     -16.9078      2.00000
     94     -16.8979      2.00000
     95     -16.8778      2.00000
     96     -16.8687      2.00000
     97     -16.8659      2.00000
     98     -16.8552      2.00000
     99     -16.8533      2.00000
    100     -16.8446      2.00000
    101     -16.8298      2.00000
    102     -16.8234      2.00000
    103     -16.8172      2.00000
    104     -16.8022      2.00000
    105     -16.7901      2.00000
    106     -16.7796      2.00000
    107     -16.7675      2.00000
    108     -16.7649      2.00000
    109     -16.7597      2.00000
    110     -16.7517      2.00000
    111     -16.7351      2.00000
    112     -16.7225      2.00000
    113     -16.7007      2.00000
    114     -16.6959      2.00000
    115     -16.6928      2.00000
    116     -16.6834      2.00000
    117     -16.6784      2.00000
    118     -16.6751      2.00000
    119     -16.6620      2.00000
    120     -16.6604      2.00000
    121     -16.6402      2.00000
    122     -16.6295      2.00000
    123     -16.6026      2.00000
    124     -16.5998      2.00000
    125     -16.5843      2.00000
    126     -16.5775      2.00000
    127     -16.5657      2.00000
    128     -16.5631      2.00000
    129     -16.5500      2.00000
    130     -16.5456      2.00000
    131     -16.5412      2.00000
    132     -16.4788      2.00000
    133     -16.4720      2.00000
    134     -16.4521      2.00000
    135     -16.4321      2.00000
    136     -16.4294      2.00000
    137     -16.4056      2.00000
    138     -16.3530      2.00000
    139     -16.3472      2.00000
    140     -15.7542      2.00000
    141     -15.6863      2.00000
    142     -15.6758      2.00000
    143     -15.6532      2.00000
    144     -15.5631      2.00000
    145     -15.5056      2.00000
    146     -15.4717      2.00000
    147     -15.4456      2.00000
    148     -15.4185      2.00000
    149     -15.3980      2.00000
    150     -15.3857      2.00000
    151     -15.3651      2.00000
    152     -15.3618      2.00000
    153     -15.3564      2.00000
    154     -15.3440      2.00000
    155     -15.3112      2.00000
    156     -15.2922      2.00000
    157     -15.2782      2.00000
    158     -15.2456      2.00000
    159     -15.2346      2.00000
    160     -15.2037      2.00000
    161     -15.1978      2.00000
    162     -15.1891      2.00000
    163     -15.1808      2.00000
    164     -15.1768      2.00000
    165     -15.1687      2.00000
    166     -15.1570      2.00000
    167     -15.1462      2.00000
    168     -15.1334      2.00000
    169     -15.1263      2.00000
    170     -15.0973      2.00000
    171     -15.0923      2.00000
    172     -15.0695      2.00000
    173     -15.0615      2.00000
    174     -15.0593      2.00000
    175     -15.0207      2.00000
    176     -14.9881      2.00000
    177     -14.9715      2.00000
    178     -14.9696      2.00000
    179     -14.9560      2.00000
    180     -14.9515      2.00000
    181     -14.9396      2.00000
    182     -14.9335      2.00000
    183     -14.9330      2.00000
    184     -14.9307      2.00000
    185     -14.8952      2.00000
    186     -14.8574      2.00000
    187     -14.8540      2.00000
    188     -14.8405      2.00000
    189     -14.8360      2.00000
    190     -14.8286      2.00000
    191     -14.7654      2.00000
    192     -14.7644      2.00000
    193     -14.7587      2.00000
    194     -14.7459      2.00000
    195     -14.7282      2.00000
    196     -14.5803      2.00000
    197     -14.5374      2.00000
    198     -14.4557      2.00000
    199      -6.9347      2.00000
    200      -5.5121      2.00000
    201      -5.2661      2.00000
    202      -5.2035      2.00000
    203      -5.1647      2.00000
    204      -5.1132      2.00000
    205      -4.9904      2.00000
    206      -4.9585      2.00000
    207      -4.9427      2.00000
    208      -4.9254      2.00000
    209      -4.9134      2.00000
    210      -4.8164      2.00000
    211      -4.7388      2.00000
    212      -4.7319      2.00000
    213      -4.6795      2.00000
    214      -4.6698      2.00000
    215      -4.6468      2.00000
    216      -4.5935      2.00000
    217      -4.5894      2.00000
    218      -3.6468      2.00000
    219      -3.3440      2.00000
    220      -3.3170      2.00000
    221      -3.2335      2.00000
    222      -3.1588      2.00000
    223      -3.0895      2.00000
    224      -3.0826      2.00000
    225      -3.0677      2.00000
    226      -3.0618      2.00000
    227      -3.0337      2.00000
    228      -3.0009      2.00000
    229      -2.9492      2.00000
    230      -2.9347      2.00000
    231      -2.9098      2.00000
    232      -2.8872      2.00000
    233      -2.8536      2.00000
    234      -2.8487      2.00000
    235      -2.8363      2.00000
    236      -2.8323      2.00000
    237      -2.8187      2.00000
    238      -2.8067      2.00000
    239      -2.7904      2.00000
    240      -2.7816      2.00000
    241      -2.7600      2.00000
    242      -2.7506      2.00000
    243      -2.7287      2.00000
    244      -2.7176      2.00000
    245      -2.6726      2.00000
    246      -2.6630      2.00000
    247      -2.6561      2.00000
    248      -2.6338      2.00000
    249      -2.6280      2.00000
    250      -2.6124      2.00000
    251      -2.6036      2.00000
    252      -2.5720      2.00000
    253      -2.5606      2.00000
    254      -2.5331      2.00000
    255      -2.5303      2.00000
    256      -2.5214      2.00000
    257      -2.4743      2.00000
    258      -2.4628      2.00000
    259      -2.4503      2.00000
    260      -2.4425      2.00000
    261      -2.3697      2.00000
    262      -2.3577      2.00000
    263      -2.3522      2.00000
    264      -2.3484      2.00000
    265      -2.3343      2.00000
    266      -2.3088      2.00000
    267      -2.2953      2.00000
    268      -2.2855      2.00000
    269      -2.2743      2.00000
    270      -2.2054      2.00000
    271      -2.1983      2.00000
    272      -2.1923      2.00000
    273      -2.1687      2.00000
    274      -2.1668      2.00000
    275      -2.1220      2.00000
    276      -1.9713      2.00000
    277      -1.7171      2.00000
    278      -1.6560      2.00000
    279      -1.3406      2.00000
    280      -1.2646      2.00000
    281      -1.1024      2.00000
    282      -1.0812      2.00000
    283      -1.0362      2.00000
    284      -1.0077      2.00000
    285      -0.9260      2.00000
    286      -0.8997      2.00000
    287      -0.8780      2.00000
    288      -0.8542      2.00000
    289      -0.8403      2.00000
    290      -0.8171      2.00000
    291      -0.7578      2.00000
    292      -0.7525      2.00000
    293      -0.7289      2.00000
    294      -0.7026      2.00000
    295      -0.6815      2.00000
    296      -0.6661      2.00000
    297      -0.6385      2.00000
    298      -0.6225      2.00000
    299      -0.6031      2.00000
    300      -0.5897      2.00000
    301      -0.5859      2.00000
    302      -0.5718      2.00000
    303      -0.5350      2.00000
    304      -0.5255      2.00000
    305      -0.5183      2.00000
    306      -0.5081      2.00000
    307      -0.4493      2.00000
    308      -0.4365      2.00000
    309      -0.4180      2.00000
    310      -0.4106      2.00000
    311      -0.4079      2.00000
    312      -0.3991      2.00000
    313      -0.3975      2.00000
    314      -0.3781      2.00000
    315      -0.3634      2.00000
    316      -0.3501      2.00000
    317      -0.3069      2.00000
    318      -0.2925      2.00000
    319      -0.2819      2.00000
    320      -0.2752      2.00000
    321      -0.2502      2.00000
    322      -0.2409      2.00000
    323      -0.2362      2.00000
    324      -0.2322      2.00000
    325      -0.1797      2.00000
    326      -0.1764      2.00000
    327      -0.1467      2.00000
    328      -0.1260      2.00000
    329      -0.1101      2.00000
    330      -0.0991      2.00000
    331      -0.0955      2.00000
    332      -0.0848      2.00000
    333      -0.0683      2.00000
    334      -0.0639      2.00000
    335      -0.0365      2.00000
    336       0.0024      2.00000
    337       0.0050      2.00000
    338       0.0237      2.00000
    339       0.0847      2.00000
    340       0.1062      2.00000
    341       0.1196      2.00000
    342       0.1256      2.00000
    343       0.1414      2.00000
    344       0.1577      2.00000
    345       0.1899      2.00000
    346       0.2096      2.00000
    347       0.2209      2.00000
    348       0.2361      2.00000
    349       0.2585      2.00000
    350       0.2636      2.00000
    351       0.2813      2.00000
    352       0.2876      2.00000
    353       0.3020      2.00000
    354       0.3163      2.00000
    355       0.3703      2.00000
    356       0.3710      2.00000
    357       0.4009      2.00000
    358       0.4060      2.00000
    359       0.4226      2.00000
    360       0.4311      2.00000
    361       0.4435      2.00000
    362       0.4489      2.00000
    363       0.5212      2.00000
    364       0.5234      2.00000
    365       0.5668      2.00000
    366       0.6459      2.00000
    367       0.6490      2.00000
    368       0.7694      2.00000
    369       0.7795      2.00000
    370       0.8556      2.00000
    371       0.8935      2.00000
    372       0.8991      2.00000
    373       0.9406      2.00000
    374       0.9748      2.00000
    375       0.9968      2.00000
    376       1.0154      2.00000
    377       1.0398      2.00000
    378       1.0450      2.00000
    379       1.0671      2.00000
    380       1.0896      2.00000
    381       1.1072      2.00000
    382       1.1216      2.00000
    383       1.1329      2.00000
    384       1.1542      2.00000
    385       1.1656      2.00000
    386       1.1684      2.00000
    387       1.2040      2.00000
    388       1.2208      2.00000
    389       1.2394      2.00000
    390       1.2468      2.00000
    391       1.2540      2.00000
    392       1.2707      2.00000
    393       1.2853      2.00000
    394       1.2913      2.00000
    395       1.3289      2.00000
    396       1.3477      2.00000
    397       1.3666      2.00000
    398       1.3967      2.00000
    399       1.4265      2.00000
    400       1.4379      2.00000
    401       1.4427      2.00000
    402       1.4586      2.00000
    403       1.4680      2.00000
    404       1.4729      2.00000
    405       1.4780      2.00000
    406       1.4972      2.00000
    407       1.5060      2.00000
    408       1.5416      2.00000
    409       1.5592      2.00000
    410       1.5686      2.00000
    411       1.5736      2.00000
    412       1.5869      2.00000
    413       1.5985      2.00000
    414       1.6026      2.00000
    415       1.6480      2.00000
    416       1.6524      2.00000
    417       1.6609      2.00000
    418       1.6892      2.00000
    419       1.7104      2.00000
    420       1.7392      2.00000
    421       1.7513      2.00000
    422       1.7781      2.00000
    423       1.7967      2.00000
    424       1.8186      2.00000
    425       1.8265      2.00000
    426       1.8780      2.00000
    427       1.9094      2.00000
    428       1.9122      2.00000
    429       1.9211      2.00000
    430       1.9877      2.00000
    431       1.9903      2.00000
    432       2.0057      2.00000
    433       6.8003      0.00000
    434       7.5799      0.00000
    435       7.7279      0.00000
    436       8.0780      0.00000
    437       8.1414      0.00000
    438       8.1697      0.00000
    439       8.2109      0.00000
    440       8.4268      0.00000
    441       8.4568      0.00000
    442       8.4730      0.00000
    443       8.5387      0.00000
    444       8.5476      0.00000
    445       8.5509      0.00000
    446       8.5749      0.00000
    447       8.5859      0.00000
    448       8.6103      0.00000
    449       8.6468      0.00000
    450       8.6771      0.00000
    451       8.7091      0.00000
    452       8.7370      0.00000
    453       8.7561      0.00000
    454       8.7665      0.00000
    455       8.8369      0.00000
    456       8.8489      0.00000
    457       8.8664      0.00000
    458       8.8991      0.00000
    459       8.9168      0.00000
    460       8.9337      0.00000
    461       8.9383      0.00000
    462       8.9499      0.00000
    463       8.9553      0.00000
    464       8.9728      0.00000
    465       8.9922      0.00000
    466       9.0080      0.00000
    467       9.0274      0.00000
    468       9.0589      0.00000
    469       9.0910      0.00000
    470       9.1346      0.00000
    471       9.1503      0.00000
    472       9.1593      0.00000
    473       9.1757      0.00000
    474       9.2007      0.00000
    475       9.2148      0.00000
    476       9.2309      0.00000
    477       9.2555      0.00000
    478       9.2728      0.00000
    479       9.2799      0.00000
    480       9.2910      0.00000
    481       9.3005      0.00000
    482       9.3112      0.00000
    483       9.3221      0.00000
    484       9.3355      0.00000
    485       9.3626      0.00000
    486       9.3749      0.00000
    487       9.4026      0.00000
    488       9.4401      0.00000
    489       9.4415      0.00000
    490       9.4520      0.00000
    491       9.4597      0.00000
    492       9.4778      0.00000
    493       9.4892      0.00000
    494       9.4965      0.00000
    495       9.5105      0.00000
    496       9.5216      0.00000
    497       9.5277      0.00000
    498       9.5459      0.00000
    499       9.5842      0.00000
    500       9.5938      0.00000
    501       9.5981      0.00000
    502       9.6262      0.00000
    503       9.6324      0.00000
    504       9.6451      0.00000
    505       9.6579      0.00000
    506       9.6727      0.00000
    507       9.6779      0.00000
    508       9.7005      0.00000
    509       9.7054      0.00000
    510       9.7326      0.00000
    511       9.7448      0.00000
    512       9.7550      0.00000
    513       9.7659      0.00000
    514       9.7680      0.00000
    515       9.7952      0.00000
    516       9.8044      0.00000
    517       9.8151      0.00000
    518       9.8349      0.00000
    519       9.8472      0.00000
    520       9.8559      0.00000
    521       9.8792      0.00000
    522       9.8911      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3264      2.00000
      2     -36.2547      2.00000
      3     -36.2337      2.00000
      4     -36.1593      2.00000
      5     -36.1466      2.00000
      6     -36.1455      2.00000
      7     -36.1227      2.00000
      8     -35.9827      2.00000
      9     -35.9789      2.00000
     10     -35.9163      2.00000
     11     -35.8464      2.00000
     12     -35.8231      2.00000
     13     -35.8073      2.00000
     14     -35.8026      2.00000
     15     -35.7622      2.00000
     16     -35.7330      2.00000
     17     -35.7092      2.00000
     18     -35.7014      2.00000
     19     -35.6969      2.00000
     20     -35.6933      2.00000
     21     -35.6403      2.00000
     22     -35.5564      2.00000
     23     -35.5517      2.00000
     24     -35.5491      2.00000
     25     -35.5174      2.00000
     26     -35.5036      2.00000
     27     -35.4983      2.00000
     28     -35.4441      2.00000
     29     -35.4398      2.00000
     30     -35.4342      2.00000
     31     -19.1960      2.00000
     32     -18.6699      2.00000
     33     -18.5243      2.00000
     34     -18.4612      2.00000
     35     -18.3871      2.00000
     36     -18.3359      2.00000
     37     -18.3180      2.00000
     38     -18.2695      2.00000
     39     -18.2295      2.00000
     40     -18.1916      2.00000
     41     -18.1184      2.00000
     42     -18.0964      2.00000
     43     -18.0579      2.00000
     44     -18.0365      2.00000
     45     -18.0095      2.00000
     46     -17.9981      2.00000
     47     -17.9751      2.00000
     48     -17.9084      2.00000
     49     -17.8564      2.00000
     50     -17.6357      2.00000
     51     -17.6234      2.00000
     52     -17.5348      2.00000
     53     -17.4866      2.00000
     54     -17.4757      2.00000
     55     -17.4572      2.00000
     56     -17.4379      2.00000
     57     -17.3896      2.00000
     58     -17.3690      2.00000
     59     -17.3314      2.00000
     60     -17.3273      2.00000
     61     -17.3188      2.00000
     62     -17.2998      2.00000
     63     -17.2841      2.00000
     64     -17.2543      2.00000
     65     -17.2371      2.00000
     66     -17.2198      2.00000
     67     -17.2060      2.00000
     68     -17.1906      2.00000
     69     -17.1880      2.00000
     70     -17.1729      2.00000
     71     -17.1631      2.00000
     72     -17.1517      2.00000
     73     -17.1257      2.00000
     74     -17.1036      2.00000
     75     -17.0965      2.00000
     76     -17.0867      2.00000
     77     -17.0753      2.00000
     78     -17.0604      2.00000
     79     -17.0587      2.00000
     80     -17.0424      2.00000
     81     -17.0334      2.00000
     82     -17.0187      2.00000
     83     -17.0181      2.00000
     84     -17.0063      2.00000
     85     -16.9856      2.00000
     86     -16.9776      2.00000
     87     -16.9739      2.00000
     88     -16.9576      2.00000
     89     -16.9508      2.00000
     90     -16.9373      2.00000
     91     -16.9326      2.00000
     92     -16.9210      2.00000
     93     -16.9116      2.00000
     94     -16.8907      2.00000
     95     -16.8874      2.00000
     96     -16.8780      2.00000
     97     -16.8679      2.00000
     98     -16.8561      2.00000
     99     -16.8520      2.00000
    100     -16.8416      2.00000
    101     -16.8243      2.00000
    102     -16.8143      2.00000
    103     -16.8113      2.00000
    104     -16.7982      2.00000
    105     -16.7860      2.00000
    106     -16.7786      2.00000
    107     -16.7676      2.00000
    108     -16.7648      2.00000
    109     -16.7515      2.00000
    110     -16.7424      2.00000
    111     -16.7381      2.00000
    112     -16.7230      2.00000
    113     -16.7175      2.00000
    114     -16.7070      2.00000
    115     -16.7004      2.00000
    116     -16.6974      2.00000
    117     -16.6862      2.00000
    118     -16.6764      2.00000
    119     -16.6608      2.00000
    120     -16.6383      2.00000
    121     -16.6286      2.00000
    122     -16.6211      2.00000
    123     -16.6046      2.00000
    124     -16.5887      2.00000
    125     -16.5875      2.00000
    126     -16.5816      2.00000
    127     -16.5756      2.00000
    128     -16.5601      2.00000
    129     -16.5499      2.00000
    130     -16.5461      2.00000
    131     -16.5353      2.00000
    132     -16.4961      2.00000
    133     -16.4735      2.00000
    134     -16.4467      2.00000
    135     -16.4363      2.00000
    136     -16.4109      2.00000
    137     -16.3982      2.00000
    138     -16.3690      2.00000
    139     -16.3454      2.00000
    140     -15.7611      2.00000
    141     -15.6974      2.00000
    142     -15.6644      2.00000
    143     -15.6242      2.00000
    144     -15.5493      2.00000
    145     -15.5011      2.00000
    146     -15.4814      2.00000
    147     -15.4590      2.00000
    148     -15.4387      2.00000
    149     -15.4074      2.00000
    150     -15.3766      2.00000
    151     -15.3722      2.00000
    152     -15.3606      2.00000
    153     -15.3476      2.00000
    154     -15.3315      2.00000
    155     -15.3074      2.00000
    156     -15.2949      2.00000
    157     -15.2860      2.00000
    158     -15.2459      2.00000
    159     -15.2284      2.00000
    160     -15.2179      2.00000
    161     -15.2102      2.00000
    162     -15.1979      2.00000
    163     -15.1886      2.00000
    164     -15.1798      2.00000
    165     -15.1760      2.00000
    166     -15.1677      2.00000
    167     -15.1489      2.00000
    168     -15.1391      2.00000
    169     -15.1187      2.00000
    170     -15.0960      2.00000
    171     -15.0766      2.00000
    172     -15.0731      2.00000
    173     -15.0539      2.00000
    174     -15.0442      2.00000
    175     -15.0352      2.00000
    176     -15.0153      2.00000
    177     -15.0049      2.00000
    178     -14.9852      2.00000
    179     -14.9771      2.00000
    180     -14.9574      2.00000
    181     -14.9313      2.00000
    182     -14.9196      2.00000
    183     -14.9148      2.00000
    184     -14.8967      2.00000
    185     -14.8855      2.00000
    186     -14.8684      2.00000
    187     -14.8553      2.00000
    188     -14.8449      2.00000
    189     -14.8259      2.00000
    190     -14.7979      2.00000
    191     -14.7737      2.00000
    192     -14.7643      2.00000
    193     -14.7528      2.00000
    194     -14.7290      2.00000
    195     -14.7157      2.00000
    196     -14.5693      2.00000
    197     -14.5261      2.00000
    198     -14.4592      2.00000
    199      -6.9353      2.00000
    200      -5.4314      2.00000
    201      -5.3131      2.00000
    202      -5.2230      2.00000
    203      -5.0966      2.00000
    204      -5.0715      2.00000
    205      -5.0033      2.00000
    206      -4.9776      2.00000
    207      -4.9605      2.00000
    208      -4.9308      2.00000
    209      -4.8827      2.00000
    210      -4.8023      2.00000
    211      -4.7935      2.00000
    212      -4.7499      2.00000
    213      -4.7025      2.00000
    214      -4.6788      2.00000
    215      -4.6619      2.00000
    216      -4.6048      2.00000
    217      -4.5378      2.00000
    218      -3.7757      2.00000
    219      -3.4301      2.00000
    220      -3.3948      2.00000
    221      -3.2735      2.00000
    222      -3.1957      2.00000
    223      -3.1393      2.00000
    224      -3.1116      2.00000
    225      -3.0975      2.00000
    226      -3.0776      2.00000
    227      -3.0535      2.00000
    228      -3.0144      2.00000
    229      -2.9840      2.00000
    230      -2.9638      2.00000
    231      -2.9576      2.00000
    232      -2.9318      2.00000
    233      -2.9293      2.00000
    234      -2.9038      2.00000
    235      -2.8609      2.00000
    236      -2.8117      2.00000
    237      -2.7898      2.00000
    238      -2.7789      2.00000
    239      -2.7740      2.00000
    240      -2.7582      2.00000
    241      -2.7356      2.00000
    242      -2.7296      2.00000
    243      -2.7211      2.00000
    244      -2.7011      2.00000
    245      -2.6855      2.00000
    246      -2.6704      2.00000
    247      -2.6554      2.00000
    248      -2.6339      2.00000
    249      -2.6276      2.00000
    250      -2.5912      2.00000
    251      -2.5893      2.00000
    252      -2.5758      2.00000
    253      -2.5639      2.00000
    254      -2.5388      2.00000
    255      -2.5148      2.00000
    256      -2.4934      2.00000
    257      -2.4822      2.00000
    258      -2.4519      2.00000
    259      -2.4452      2.00000
    260      -2.4014      2.00000
    261      -2.3828      2.00000
    262      -2.3717      2.00000
    263      -2.3434      2.00000
    264      -2.3350      2.00000
    265      -2.2838      2.00000
    266      -2.2691      2.00000
    267      -2.2426      2.00000
    268      -2.2205      2.00000
    269      -2.1993      2.00000
    270      -2.1863      2.00000
    271      -2.1750      2.00000
    272      -2.1449      2.00000
    273      -2.1197      2.00000
    274      -2.0883      2.00000
    275      -2.0467      2.00000
    276      -1.9675      2.00000
    277      -1.7296      2.00000
    278      -1.6503      2.00000
    279      -1.2022      2.00000
    280      -1.1348      2.00000
    281      -1.0810      2.00000
    282      -1.0650      2.00000
    283      -0.9831      2.00000
    284      -0.9783      2.00000
    285      -0.9525      2.00000
    286      -0.8609      2.00000
    287      -0.8430      2.00000
    288      -0.8284      2.00000
    289      -0.7950      2.00000
    290      -0.7786      2.00000
    291      -0.7529      2.00000
    292      -0.7367      2.00000
    293      -0.7234      2.00000
    294      -0.7062      2.00000
    295      -0.6920      2.00000
    296      -0.6734      2.00000
    297      -0.6560      2.00000
    298      -0.6418      2.00000
    299      -0.6130      2.00000
    300      -0.6080      2.00000
    301      -0.5958      2.00000
    302      -0.5632      2.00000
    303      -0.5505      2.00000
    304      -0.5410      2.00000
    305      -0.5073      2.00000
    306      -0.4908      2.00000
    307      -0.4682      2.00000
    308      -0.4592      2.00000
    309      -0.4404      2.00000
    310      -0.4248      2.00000
    311      -0.3948      2.00000
    312      -0.3716      2.00000
    313      -0.3641      2.00000
    314      -0.3589      2.00000
    315      -0.3447      2.00000
    316      -0.3331      2.00000
    317      -0.3048      2.00000
    318      -0.2996      2.00000
    319      -0.2902      2.00000
    320      -0.2841      2.00000
    321      -0.2600      2.00000
    322      -0.2357      2.00000
    323      -0.2262      2.00000
    324      -0.2235      2.00000
    325      -0.2137      2.00000
    326      -0.1969      2.00000
    327      -0.1763      2.00000
    328      -0.1539      2.00000
    329      -0.1482      2.00000
    330      -0.1295      2.00000
    331      -0.1187      2.00000
    332      -0.1111      2.00000
    333      -0.0730      2.00000
    334      -0.0625      2.00000
    335      -0.0470      2.00000
    336      -0.0078      2.00000
    337       0.0116      2.00000
    338       0.0150      2.00000
    339       0.0409      2.00000
    340       0.0459      2.00000
    341       0.0645      2.00000
    342       0.0867      2.00000
    343       0.0961      2.00000
    344       0.1202      2.00000
    345       0.1562      2.00000
    346       0.1724      2.00000
    347       0.2006      2.00000
    348       0.2196      2.00000
    349       0.2331      2.00000
    350       0.2418      2.00000
    351       0.2569      2.00000
    352       0.2812      2.00000
    353       0.3040      2.00000
    354       0.3340      2.00000
    355       0.3458      2.00000
    356       0.3761      2.00000
    357       0.4134      2.00000
    358       0.4251      2.00000
    359       0.4598      2.00000
    360       0.4736      2.00000
    361       0.4882      2.00000
    362       0.5297      2.00000
    363       0.5503      2.00000
    364       0.5632      2.00000
    365       0.6476      2.00000
    366       0.6791      2.00000
    367       0.6974      2.00000
    368       0.7177      2.00000
    369       0.7250      2.00000
    370       0.7925      2.00000
    371       0.8559      2.00000
    372       0.8873      2.00000
    373       0.9372      2.00000
    374       0.9645      2.00000
    375       0.9903      2.00000
    376       1.0262      2.00000
    377       1.0637      2.00000
    378       1.0838      2.00000
    379       1.1010      2.00000
    380       1.1088      2.00000
    381       1.1259      2.00000
    382       1.1488      2.00000
    383       1.1561      2.00000
    384       1.1639      2.00000
    385       1.2090      2.00000
    386       1.2227      2.00000
    387       1.2318      2.00000
    388       1.2506      2.00000
    389       1.2536      2.00000
    390       1.2606      2.00000
    391       1.2851      2.00000
    392       1.2895      2.00000
    393       1.3031      2.00000
    394       1.3160      2.00000
    395       1.3352      2.00000
    396       1.3526      2.00000
    397       1.3668      2.00000
    398       1.3909      2.00000
    399       1.3989      2.00000
    400       1.4163      2.00000
    401       1.4272      2.00000
    402       1.4411      2.00000
    403       1.4555      2.00000
    404       1.4706      2.00000
    405       1.4754      2.00000
    406       1.4892      2.00000
    407       1.4915      2.00000
    408       1.5103      2.00000
    409       1.5140      2.00000
    410       1.5397      2.00000
    411       1.5540      2.00000
    412       1.5696      2.00000
    413       1.5944      2.00000
    414       1.6012      2.00000
    415       1.6167      2.00000
    416       1.6250      2.00000
    417       1.6413      2.00000
    418       1.6528      2.00000
    419       1.6904      2.00000
    420       1.7047      2.00000
    421       1.7172      2.00000
    422       1.7395      2.00000
    423       1.7649      2.00000
    424       1.7791      2.00000
    425       1.7930      2.00000
    426       1.8117      2.00000
    427       1.8346      2.00000
    428       1.8793      2.00000
    429       1.9312      2.00000
    430       1.9619      2.00000
    431       1.9932      2.00000
    432       2.0417      2.00000
    433       7.2162      0.00000
    434       7.9318      0.00000
    435       7.9832      0.00000
    436       8.0768      0.00000
    437       8.1019      0.00000
    438       8.1759      0.00000
    439       8.2458      0.00000
    440       8.3059      0.00000
    441       8.3762      0.00000
    442       8.4563      0.00000
    443       8.4740      0.00000
    444       8.5093      0.00000
    445       8.5459      0.00000
    446       8.5668      0.00000
    447       8.5919      0.00000
    448       8.6038      0.00000
    449       8.6474      0.00000
    450       8.6887      0.00000
    451       8.7036      0.00000
    452       8.7295      0.00000
    453       8.7595      0.00000
    454       8.7989      0.00000
    455       8.8173      0.00000
    456       8.8314      0.00000
    457       8.8603      0.00000
    458       8.8784      0.00000
    459       8.9057      0.00000
    460       8.9080      0.00000
    461       8.9370      0.00000
    462       8.9761      0.00000
    463       8.9977      0.00000
    464       9.0129      0.00000
    465       9.0220      0.00000
    466       9.0329      0.00000
    467       9.0811      0.00000
    468       9.0920      0.00000
    469       9.1110      0.00000
    470       9.1277      0.00000
    471       9.1488      0.00000
    472       9.1668      0.00000
    473       9.1849      0.00000
    474       9.1909      0.00000
    475       9.2023      0.00000
    476       9.2168      0.00000
    477       9.2258      0.00000
    478       9.2589      0.00000
    479       9.2618      0.00000
    480       9.2702      0.00000
    481       9.2913      0.00000
    482       9.3121      0.00000
    483       9.3182      0.00000
    484       9.3349      0.00000
    485       9.3631      0.00000
    486       9.3696      0.00000
    487       9.3865      0.00000
    488       9.4007      0.00000
    489       9.4045      0.00000
    490       9.4104      0.00000
    491       9.4178      0.00000
    492       9.4409      0.00000
    493       9.4600      0.00000
    494       9.4685      0.00000
    495       9.4892      0.00000
    496       9.5175      0.00000
    497       9.5238      0.00000
    498       9.5409      0.00000
    499       9.5481      0.00000
    500       9.5629      0.00000
    501       9.5729      0.00000
    502       9.5946      0.00000
    503       9.6042      0.00000
    504       9.6106      0.00000
    505       9.6158      0.00000
    506       9.6471      0.00000
    507       9.6508      0.00000
    508       9.6716      0.00000
    509       9.6803      0.00000
    510       9.6892      0.00000
    511       9.6933      0.00000
    512       9.7100      0.00000
    513       9.7224      0.00000
    514       9.7271      0.00000
    515       9.7672      0.00000
    516       9.7777      0.00000
    517       9.8036      0.00000
    518       9.8159      0.00000
    519       9.8256      0.00000
    520       9.8349      0.00000
    521       9.8477      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3264      2.00000
      2     -36.2547      2.00000
      3     -36.2337      2.00000
      4     -36.1593      2.00000
      5     -36.1466      2.00000
      6     -36.1455      2.00000
      7     -36.1227      2.00000
      8     -35.9826      2.00000
      9     -35.9789      2.00000
     10     -35.9163      2.00000
     11     -35.8464      2.00000
     12     -35.8231      2.00000
     13     -35.8073      2.00000
     14     -35.8026      2.00000
     15     -35.7622      2.00000
     16     -35.7330      2.00000
     17     -35.7092      2.00000
     18     -35.7014      2.00000
     19     -35.6969      2.00000
     20     -35.6933      2.00000
     21     -35.6403      2.00000
     22     -35.5564      2.00000
     23     -35.5517      2.00000
     24     -35.5491      2.00000
     25     -35.5174      2.00000
     26     -35.5036      2.00000
     27     -35.4983      2.00000
     28     -35.4441      2.00000
     29     -35.4398      2.00000
     30     -35.4342      2.00000
     31     -19.1949      2.00000
     32     -18.6623      2.00000
     33     -18.5550      2.00000
     34     -18.4417      2.00000
     35     -18.3751      2.00000
     36     -18.3415      2.00000
     37     -18.3353      2.00000
     38     -18.2547      2.00000
     39     -18.2310      2.00000
     40     -18.1932      2.00000
     41     -18.1260      2.00000
     42     -18.0964      2.00000
     43     -18.0490      2.00000
     44     -18.0300      2.00000
     45     -18.0111      2.00000
     46     -17.9945      2.00000
     47     -17.9787      2.00000
     48     -17.9197      2.00000
     49     -17.8515      2.00000
     50     -17.6247      2.00000
     51     -17.6142      2.00000
     52     -17.5495      2.00000
     53     -17.4826      2.00000
     54     -17.4676      2.00000
     55     -17.4455      2.00000
     56     -17.4350      2.00000
     57     -17.3938      2.00000
     58     -17.3868      2.00000
     59     -17.3452      2.00000
     60     -17.3263      2.00000
     61     -17.3169      2.00000
     62     -17.3062      2.00000
     63     -17.2682      2.00000
     64     -17.2539      2.00000
     65     -17.2451      2.00000
     66     -17.2231      2.00000
     67     -17.2055      2.00000
     68     -17.1996      2.00000
     69     -17.1906      2.00000
     70     -17.1818      2.00000
     71     -17.1692      2.00000
     72     -17.1345      2.00000
     73     -17.1177      2.00000
     74     -17.0994      2.00000
     75     -17.0902      2.00000
     76     -17.0782      2.00000
     77     -17.0742      2.00000
     78     -17.0659      2.00000
     79     -17.0572      2.00000
     80     -17.0478      2.00000
     81     -17.0374      2.00000
     82     -17.0203      2.00000
     83     -17.0098      2.00000
     84     -17.0055      2.00000
     85     -16.9883      2.00000
     86     -16.9801      2.00000
     87     -16.9754      2.00000
     88     -16.9673      2.00000
     89     -16.9533      2.00000
     90     -16.9507      2.00000
     91     -16.9359      2.00000
     92     -16.9260      2.00000
     93     -16.8995      2.00000
     94     -16.8839      2.00000
     95     -16.8799      2.00000
     96     -16.8764      2.00000
     97     -16.8650      2.00000
     98     -16.8561      2.00000
     99     -16.8451      2.00000
    100     -16.8362      2.00000
    101     -16.8262      2.00000
    102     -16.8157      2.00000
    103     -16.8027      2.00000
    104     -16.7997      2.00000
    105     -16.7888      2.00000
    106     -16.7831      2.00000
    107     -16.7769      2.00000
    108     -16.7613      2.00000
    109     -16.7569      2.00000
    110     -16.7514      2.00000
    111     -16.7428      2.00000
    112     -16.7330      2.00000
    113     -16.7131      2.00000
    114     -16.7046      2.00000
    115     -16.7018      2.00000
    116     -16.6976      2.00000
    117     -16.6852      2.00000
    118     -16.6670      2.00000
    119     -16.6591      2.00000
    120     -16.6364      2.00000
    121     -16.6268      2.00000
    122     -16.6211      2.00000
    123     -16.6041      2.00000
    124     -16.5915      2.00000
    125     -16.5841      2.00000
    126     -16.5793      2.00000
    127     -16.5736      2.00000
    128     -16.5589      2.00000
    129     -16.5514      2.00000
    130     -16.5456      2.00000
    131     -16.5331      2.00000
    132     -16.4966      2.00000
    133     -16.4744      2.00000
    134     -16.4496      2.00000
    135     -16.4373      2.00000
    136     -16.4071      2.00000
    137     -16.3981      2.00000
    138     -16.3731      2.00000
    139     -16.3427      2.00000
    140     -15.7442      2.00000
    141     -15.6987      2.00000
    142     -15.6493      2.00000
    143     -15.6343      2.00000
    144     -15.5518      2.00000
    145     -15.5064      2.00000
    146     -15.4995      2.00000
    147     -15.4578      2.00000
    148     -15.4235      2.00000
    149     -15.4069      2.00000
    150     -15.3862      2.00000
    151     -15.3768      2.00000
    152     -15.3638      2.00000
    153     -15.3488      2.00000
    154     -15.3278      2.00000
    155     -15.3189      2.00000
    156     -15.2897      2.00000
    157     -15.2797      2.00000
    158     -15.2473      2.00000
    159     -15.2363      2.00000
    160     -15.2199      2.00000
    161     -15.2012      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1816      2.00000
    165     -15.1762      2.00000
    166     -15.1642      2.00000
    167     -15.1549      2.00000
    168     -15.1390      2.00000
    169     -15.1140      2.00000
    170     -15.1014      2.00000
    171     -15.0862      2.00000
    172     -15.0705      2.00000
    173     -15.0547      2.00000
    174     -15.0454      2.00000
    175     -15.0306      2.00000
    176     -15.0077      2.00000
    177     -14.9980      2.00000
    178     -14.9885      2.00000
    179     -14.9740      2.00000
    180     -14.9554      2.00000
    181     -14.9347      2.00000
    182     -14.9222      2.00000
    183     -14.9106      2.00000
    184     -14.8986      2.00000
    185     -14.8915      2.00000
    186     -14.8666      2.00000
    187     -14.8554      2.00000
    188     -14.8414      2.00000
    189     -14.8317      2.00000
    190     -14.7927      2.00000
    191     -14.7710      2.00000
    192     -14.7635      2.00000
    193     -14.7588      2.00000
    194     -14.7288      2.00000
    195     -14.7155      2.00000
    196     -14.5699      2.00000
    197     -14.5259      2.00000
    198     -14.4592      2.00000
    199      -6.9350      2.00000
    200      -5.4081      2.00000
    201      -5.3000      2.00000
    202      -5.2698      2.00000
    203      -5.1040      2.00000
    204      -5.0643      2.00000
    205      -5.0064      2.00000
    206      -4.9634      2.00000
    207      -4.9529      2.00000
    208      -4.9370      2.00000
    209      -4.8849      2.00000
    210      -4.8020      2.00000
    211      -4.7925      2.00000
    212      -4.7483      2.00000
    213      -4.6992      2.00000
    214      -4.6768      2.00000
    215      -4.6649      2.00000
    216      -4.6076      2.00000
    217      -4.5382      2.00000
    218      -3.7009      2.00000
    219      -3.4978      2.00000
    220      -3.3838      2.00000
    221      -3.2696      2.00000
    222      -3.2411      2.00000
    223      -3.1430      2.00000
    224      -3.1274      2.00000
    225      -3.0937      2.00000
    226      -3.0682      2.00000
    227      -3.0441      2.00000
    228      -3.0132      2.00000
    229      -2.9896      2.00000
    230      -2.9740      2.00000
    231      -2.9678      2.00000
    232      -2.9601      2.00000
    233      -2.9118      2.00000
    234      -2.8931      2.00000
    235      -2.8763      2.00000
    236      -2.8050      2.00000
    237      -2.7989      2.00000
    238      -2.7867      2.00000
    239      -2.7540      2.00000
    240      -2.7417      2.00000
    241      -2.7276      2.00000
    242      -2.7206      2.00000
    243      -2.7144      2.00000
    244      -2.7017      2.00000
    245      -2.6949      2.00000
    246      -2.6821      2.00000
    247      -2.6604      2.00000
    248      -2.6470      2.00000
    249      -2.6198      2.00000
    250      -2.6036      2.00000
    251      -2.5928      2.00000
    252      -2.5597      2.00000
    253      -2.5494      2.00000
    254      -2.5457      2.00000
    255      -2.5155      2.00000
    256      -2.4972      2.00000
    257      -2.4771      2.00000
    258      -2.4507      2.00000
    259      -2.4420      2.00000
    260      -2.3952      2.00000
    261      -2.3894      2.00000
    262      -2.3763      2.00000
    263      -2.3386      2.00000
    264      -2.3327      2.00000
    265      -2.2959      2.00000
    266      -2.2719      2.00000
    267      -2.2285      2.00000
    268      -2.2150      2.00000
    269      -2.1967      2.00000
    270      -2.1806      2.00000
    271      -2.1665      2.00000
    272      -2.1389      2.00000
    273      -2.1213      2.00000
    274      -2.0900      2.00000
    275      -2.0468      2.00000
    276      -1.9675      2.00000
    277      -1.7091      2.00000
    278      -1.6499      2.00000
    279      -1.1983      2.00000
    280      -1.1511      2.00000
    281      -1.0876      2.00000
    282      -1.0688      2.00000
    283      -0.9948      2.00000
    284      -0.9568      2.00000
    285      -0.9354      2.00000
    286      -0.8940      2.00000
    287      -0.8518      2.00000
    288      -0.8253      2.00000
    289      -0.7958      2.00000
    290      -0.7791      2.00000
    291      -0.7477      2.00000
    292      -0.7283      2.00000
    293      -0.7220      2.00000
    294      -0.7131      2.00000
    295      -0.6836      2.00000
    296      -0.6646      2.00000
    297      -0.6501      2.00000
    298      -0.6419      2.00000
    299      -0.6282      2.00000
    300      -0.6150      2.00000
    301      -0.5873      2.00000
    302      -0.5626      2.00000
    303      -0.5412      2.00000
    304      -0.5354      2.00000
    305      -0.5335      2.00000
    306      -0.4893      2.00000
    307      -0.4766      2.00000
    308      -0.4593      2.00000
    309      -0.4468      2.00000
    310      -0.4267      2.00000
    311      -0.3928      2.00000
    312      -0.3899      2.00000
    313      -0.3724      2.00000
    314      -0.3572      2.00000
    315      -0.3391      2.00000
    316      -0.3206      2.00000
    317      -0.3104      2.00000
    318      -0.2961      2.00000
    319      -0.2874      2.00000
    320      -0.2685      2.00000
    321      -0.2631      2.00000
    322      -0.2366      2.00000
    323      -0.2321      2.00000
    324      -0.2246      2.00000
    325      -0.2081      2.00000
    326      -0.2021      2.00000
    327      -0.1716      2.00000
    328      -0.1553      2.00000
    329      -0.1432      2.00000
    330      -0.1327      2.00000
    331      -0.1139      2.00000
    332      -0.0993      2.00000
    333      -0.0719      2.00000
    334      -0.0613      2.00000
    335      -0.0297      2.00000
    336      -0.0105      2.00000
    337      -0.0030      2.00000
    338       0.0134      2.00000
    339       0.0352      2.00000
    340       0.0500      2.00000
    341       0.0652      2.00000
    342       0.0745      2.00000
    343       0.0874      2.00000
    344       0.1373      2.00000
    345       0.1628      2.00000
    346       0.1687      2.00000
    347       0.1937      2.00000
    348       0.2136      2.00000
    349       0.2283      2.00000
    350       0.2520      2.00000
    351       0.2548      2.00000
    352       0.2818      2.00000
    353       0.3070      2.00000
    354       0.3336      2.00000
    355       0.3403      2.00000
    356       0.3853      2.00000
    357       0.4061      2.00000
    358       0.4270      2.00000
    359       0.4511      2.00000
    360       0.4803      2.00000
    361       0.4873      2.00000
    362       0.5177      2.00000
    363       0.5513      2.00000
    364       0.5638      2.00000
    365       0.6439      2.00000
    366       0.6789      2.00000
    367       0.6950      2.00000
    368       0.7205      2.00000
    369       0.7277      2.00000
    370       0.7914      2.00000
    371       0.8757      2.00000
    372       0.9124      2.00000
    373       0.9424      2.00000
    374       0.9640      2.00000
    375       1.0065      2.00000
    376       1.0291      2.00000
    377       1.0590      2.00000
    378       1.0805      2.00000
    379       1.0913      2.00000
    380       1.1024      2.00000
    381       1.1111      2.00000
    382       1.1425      2.00000
    383       1.1648      2.00000
    384       1.1888      2.00000
    385       1.1951      2.00000
    386       1.2063      2.00000
    387       1.2375      2.00000
    388       1.2414      2.00000
    389       1.2537      2.00000
    390       1.2606      2.00000
    391       1.2751      2.00000
    392       1.2925      2.00000
    393       1.3101      2.00000
    394       1.3313      2.00000
    395       1.3466      2.00000
    396       1.3502      2.00000
    397       1.3675      2.00000
    398       1.3830      2.00000
    399       1.4047      2.00000
    400       1.4184      2.00000
    401       1.4327      2.00000
    402       1.4410      2.00000
    403       1.4450      2.00000
    404       1.4610      2.00000
    405       1.4699      2.00000
    406       1.4872      2.00000
    407       1.4949      2.00000
    408       1.5008      2.00000
    409       1.5155      2.00000
    410       1.5245      2.00000
    411       1.5555      2.00000
    412       1.5765      2.00000
    413       1.5899      2.00000
    414       1.6092      2.00000
    415       1.6159      2.00000
    416       1.6207      2.00000
    417       1.6379      2.00000
    418       1.6686      2.00000
    419       1.6871      2.00000
    420       1.7087      2.00000
    421       1.7221      2.00000
    422       1.7401      2.00000
    423       1.7560      2.00000
    424       1.7837      2.00000
    425       1.8015      2.00000
    426       1.8123      2.00000
    427       1.8328      2.00000
    428       1.8788      2.00000
    429       1.9298      2.00000
    430       1.9629      2.00000
    431       1.9937      2.00000
    432       2.0403      2.00000
    433       7.2257      0.00000
    434       7.8725      0.00000
    435       7.9982      0.00000
    436       8.0891      0.00000
    437       8.1146      0.00000
    438       8.1408      0.00000
    439       8.2841      0.00000
    440       8.3005      0.00000
    441       8.3805      0.00000
    442       8.4583      0.00000
    443       8.4649      0.00000
    444       8.4945      0.00000
    445       8.5193      0.00000
    446       8.5731      0.00000
    447       8.6194      0.00000
    448       8.6228      0.00000
    449       8.6605      0.00000
    450       8.6865      0.00000
    451       8.7361      0.00000
    452       8.7489      0.00000
    453       8.7612      0.00000
    454       8.7883      0.00000
    455       8.8182      0.00000
    456       8.8382      0.00000
    457       8.8714      0.00000
    458       8.8875      0.00000
    459       8.9121      0.00000
    460       8.9256      0.00000
    461       8.9352      0.00000
    462       8.9603      0.00000
    463       8.9782      0.00000
    464       9.0135      0.00000
    465       9.0228      0.00000
    466       9.0326      0.00000
    467       9.0590      0.00000
    468       9.0930      0.00000
    469       9.1026      0.00000
    470       9.1337      0.00000
    471       9.1408      0.00000
    472       9.1514      0.00000
    473       9.1643      0.00000
    474       9.1848      0.00000
    475       9.1922      0.00000
    476       9.2100      0.00000
    477       9.2235      0.00000
    478       9.2353      0.00000
    479       9.2648      0.00000
    480       9.2764      0.00000
    481       9.2979      0.00000
    482       9.3078      0.00000
    483       9.3248      0.00000
    484       9.3458      0.00000
    485       9.3500      0.00000
    486       9.3565      0.00000
    487       9.3708      0.00000
    488       9.3806      0.00000
    489       9.4043      0.00000
    490       9.4209      0.00000
    491       9.4326      0.00000
    492       9.4417      0.00000
    493       9.4602      0.00000
    494       9.4846      0.00000
    495       9.5051      0.00000
    496       9.5224      0.00000
    497       9.5276      0.00000
    498       9.5373      0.00000
    499       9.5443      0.00000
    500       9.5566      0.00000
    501       9.5758      0.00000
    502       9.5878      0.00000
    503       9.5993      0.00000
    504       9.6077      0.00000
    505       9.6220      0.00000
    506       9.6352      0.00000
    507       9.6499      0.00000
    508       9.6641      0.00000
    509       9.6738      0.00000
    510       9.6883      0.00000
    511       9.6917      0.00000
    512       9.7175      0.00000
    513       9.7322      0.00000
    514       9.7427      0.00000
    515       9.7451      0.00000
    516       9.7696      0.00000
    517       9.8122      0.00000
    518       9.8181      0.00000
    519       9.8327      0.00000
    520       9.8416      0.00000
    521       9.8605      0.00000
    522       9.8698      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3264      2.00000
      2     -36.2547      2.00000
      3     -36.2337      2.00000
      4     -36.1593      2.00000
      5     -36.1466      2.00000
      6     -36.1455      2.00000
      7     -36.1227      2.00000
      8     -35.9826      2.00000
      9     -35.9789      2.00000
     10     -35.9163      2.00000
     11     -35.8464      2.00000
     12     -35.8231      2.00000
     13     -35.8073      2.00000
     14     -35.8026      2.00000
     15     -35.7622      2.00000
     16     -35.7330      2.00000
     17     -35.7092      2.00000
     18     -35.7014      2.00000
     19     -35.6969      2.00000
     20     -35.6933      2.00000
     21     -35.6403      2.00000
     22     -35.5564      2.00000
     23     -35.5517      2.00000
     24     -35.5491      2.00000
     25     -35.5174      2.00000
     26     -35.5036      2.00000
     27     -35.4983      2.00000
     28     -35.4441      2.00000
     29     -35.4398      2.00000
     30     -35.4342      2.00000
     31     -19.1924      2.00000
     32     -18.6546      2.00000
     33     -18.5634      2.00000
     34     -18.4446      2.00000
     35     -18.3912      2.00000
     36     -18.3455      2.00000
     37     -18.3004      2.00000
     38     -18.2769      2.00000
     39     -18.2157      2.00000
     40     -18.2073      2.00000
     41     -18.1293      2.00000
     42     -18.0949      2.00000
     43     -18.0377      2.00000
     44     -18.0323      2.00000
     45     -18.0165      2.00000
     46     -18.0037      2.00000
     47     -17.9799      2.00000
     48     -17.9149      2.00000
     49     -17.8518      2.00000
     50     -17.6476      2.00000
     51     -17.5867      2.00000
     52     -17.5088      2.00000
     53     -17.4793      2.00000
     54     -17.4767      2.00000
     55     -17.4551      2.00000
     56     -17.4479      2.00000
     57     -17.3919      2.00000
     58     -17.3745      2.00000
     59     -17.3486      2.00000
     60     -17.3288      2.00000
     61     -17.3221      2.00000
     62     -17.3043      2.00000
     63     -17.2879      2.00000
     64     -17.2503      2.00000
     65     -17.2305      2.00000
     66     -17.2165      2.00000
     67     -17.2073      2.00000
     68     -17.1970      2.00000
     69     -17.1865      2.00000
     70     -17.1727      2.00000
     71     -17.1657      2.00000
     72     -17.1549      2.00000
     73     -17.1304      2.00000
     74     -17.1215      2.00000
     75     -17.1010      2.00000
     76     -17.0893      2.00000
     77     -17.0698      2.00000
     78     -17.0572      2.00000
     79     -17.0534      2.00000
     80     -17.0386      2.00000
     81     -17.0285      2.00000
     82     -17.0180      2.00000
     83     -17.0125      2.00000
     84     -16.9917      2.00000
     85     -16.9853      2.00000
     86     -16.9750      2.00000
     87     -16.9716      2.00000
     88     -16.9672      2.00000
     89     -16.9475      2.00000
     90     -16.9463      2.00000
     91     -16.9348      2.00000
     92     -16.9221      2.00000
     93     -16.9148      2.00000
     94     -16.9062      2.00000
     95     -16.8861      2.00000
     96     -16.8754      2.00000
     97     -16.8671      2.00000
     98     -16.8543      2.00000
     99     -16.8454      2.00000
    100     -16.8338      2.00000
    101     -16.8323      2.00000
    102     -16.8118      2.00000
    103     -16.8088      2.00000
    104     -16.7959      2.00000
    105     -16.7837      2.00000
    106     -16.7777      2.00000
    107     -16.7734      2.00000
    108     -16.7676      2.00000
    109     -16.7507      2.00000
    110     -16.7472      2.00000
    111     -16.7358      2.00000
    112     -16.7330      2.00000
    113     -16.7166      2.00000
    114     -16.7064      2.00000
    115     -16.7037      2.00000
    116     -16.6927      2.00000
    117     -16.6789      2.00000
    118     -16.6730      2.00000
    119     -16.6614      2.00000
    120     -16.6416      2.00000
    121     -16.6256      2.00000
    122     -16.6221      2.00000
    123     -16.6046      2.00000
    124     -16.5927      2.00000
    125     -16.5892      2.00000
    126     -16.5804      2.00000
    127     -16.5726      2.00000
    128     -16.5593      2.00000
    129     -16.5489      2.00000
    130     -16.5472      2.00000
    131     -16.5341      2.00000
    132     -16.4954      2.00000
    133     -16.4740      2.00000
    134     -16.4461      2.00000
    135     -16.4367      2.00000
    136     -16.4069      2.00000
    137     -16.4004      2.00000
    138     -16.3717      2.00000
    139     -16.3435      2.00000
    140     -15.7604      2.00000
    141     -15.6897      2.00000
    142     -15.6575      2.00000
    143     -15.6100      2.00000
    144     -15.5552      2.00000
    145     -15.4981      2.00000
    146     -15.4915      2.00000
    147     -15.4563      2.00000
    148     -15.4474      2.00000
    149     -15.4070      2.00000
    150     -15.3919      2.00000
    151     -15.3821      2.00000
    152     -15.3450      2.00000
    153     -15.3381      2.00000
    154     -15.3231      2.00000
    155     -15.3169      2.00000
    156     -15.3035      2.00000
    157     -15.2807      2.00000
    158     -15.2451      2.00000
    159     -15.2315      2.00000
    160     -15.2160      2.00000
    161     -15.2128      2.00000
    162     -15.1983      2.00000
    163     -15.1915      2.00000
    164     -15.1762      2.00000
    165     -15.1736      2.00000
    166     -15.1683      2.00000
    167     -15.1573      2.00000
    168     -15.1344      2.00000
    169     -15.1083      2.00000
    170     -15.0968      2.00000
    171     -15.0864      2.00000
    172     -15.0756      2.00000
    173     -15.0507      2.00000
    174     -15.0466      2.00000
    175     -15.0369      2.00000
    176     -15.0093      2.00000
    177     -14.9990      2.00000
    178     -14.9866      2.00000
    179     -14.9776      2.00000
    180     -14.9546      2.00000
    181     -14.9355      2.00000
    182     -14.9202      2.00000
    183     -14.9110      2.00000
    184     -14.8943      2.00000
    185     -14.8882      2.00000
    186     -14.8686      2.00000
    187     -14.8561      2.00000
    188     -14.8425      2.00000
    189     -14.8277      2.00000
    190     -14.7969      2.00000
    191     -14.7736      2.00000
    192     -14.7639      2.00000
    193     -14.7615      2.00000
    194     -14.7289      2.00000
    195     -14.7168      2.00000
    196     -14.5697      2.00000
    197     -14.5256      2.00000
    198     -14.4595      2.00000
    199      -6.9348      2.00000
    200      -5.4168      2.00000
    201      -5.3286      2.00000
    202      -5.2209      2.00000
    203      -5.1008      2.00000
    204      -5.0689      2.00000
    205      -4.9949      2.00000
    206      -4.9718      2.00000
    207      -4.9643      2.00000
    208      -4.9336      2.00000
    209      -4.8829      2.00000
    210      -4.8007      2.00000
    211      -4.7900      2.00000
    212      -4.7537      2.00000
    213      -4.7059      2.00000
    214      -4.6779      2.00000
    215      -4.6605      2.00000
    216      -4.6033      2.00000
    217      -4.5383      2.00000
    218      -3.6809      2.00000
    219      -3.4930      2.00000
    220      -3.3793      2.00000
    221      -3.2531      2.00000
    222      -3.2370      2.00000
    223      -3.1344      2.00000
    224      -3.1163      2.00000
    225      -3.0867      2.00000
    226      -3.0708      2.00000
    227      -3.0462      2.00000
    228      -3.0131      2.00000
    229      -2.9910      2.00000
    230      -2.9732      2.00000
    231      -2.9621      2.00000
    232      -2.9458      2.00000
    233      -2.9241      2.00000
    234      -2.8962      2.00000
    235      -2.8716      2.00000
    236      -2.8451      2.00000
    237      -2.8027      2.00000
    238      -2.7867      2.00000
    239      -2.7655      2.00000
    240      -2.7429      2.00000
    241      -2.7393      2.00000
    242      -2.7355      2.00000
    243      -2.7213      2.00000
    244      -2.7079      2.00000
    245      -2.6874      2.00000
    246      -2.6671      2.00000
    247      -2.6580      2.00000
    248      -2.6300      2.00000
    249      -2.6255      2.00000
    250      -2.5985      2.00000
    251      -2.5902      2.00000
    252      -2.5605      2.00000
    253      -2.5589      2.00000
    254      -2.5517      2.00000
    255      -2.5137      2.00000
    256      -2.4980      2.00000
    257      -2.4756      2.00000
    258      -2.4424      2.00000
    259      -2.4187      2.00000
    260      -2.4080      2.00000
    261      -2.3948      2.00000
    262      -2.3822      2.00000
    263      -2.3455      2.00000
    264      -2.3336      2.00000
    265      -2.2964      2.00000
    266      -2.2743      2.00000
    267      -2.2615      2.00000
    268      -2.2260      2.00000
    269      -2.2070      2.00000
    270      -2.1822      2.00000
    271      -2.1757      2.00000
    272      -2.1450      2.00000
    273      -2.1197      2.00000
    274      -2.0853      2.00000
    275      -2.0341      2.00000
    276      -1.9701      2.00000
    277      -1.7418      2.00000
    278      -1.6516      2.00000
    279      -1.2147      2.00000
    280      -1.1314      2.00000
    281      -1.0540      2.00000
    282      -1.0472      2.00000
    283      -1.0026      2.00000
    284      -0.9667      2.00000
    285      -0.9504      2.00000
    286      -0.8692      2.00000
    287      -0.8556      2.00000
    288      -0.8080      2.00000
    289      -0.7998      2.00000
    290      -0.7799      2.00000
    291      -0.7623      2.00000
    292      -0.7396      2.00000
    293      -0.7168      2.00000
    294      -0.7024      2.00000
    295      -0.6971      2.00000
    296      -0.6785      2.00000
    297      -0.6649      2.00000
    298      -0.6334      2.00000
    299      -0.6246      2.00000
    300      -0.6183      2.00000
    301      -0.6081      2.00000
    302      -0.5586      2.00000
    303      -0.5469      2.00000
    304      -0.5364      2.00000
    305      -0.5222      2.00000
    306      -0.4913      2.00000
    307      -0.4617      2.00000
    308      -0.4494      2.00000
    309      -0.4366      2.00000
    310      -0.4257      2.00000
    311      -0.3852      2.00000
    312      -0.3752      2.00000
    313      -0.3666      2.00000
    314      -0.3481      2.00000
    315      -0.3410      2.00000
    316      -0.3138      2.00000
    317      -0.3069      2.00000
    318      -0.2992      2.00000
    319      -0.2864      2.00000
    320      -0.2781      2.00000
    321      -0.2671      2.00000
    322      -0.2345      2.00000
    323      -0.2263      2.00000
    324      -0.2149      2.00000
    325      -0.2074      2.00000
    326      -0.1967      2.00000
    327      -0.1787      2.00000
    328      -0.1608      2.00000
    329      -0.1391      2.00000
    330      -0.1289      2.00000
    331      -0.1166      2.00000
    332      -0.1145      2.00000
    333      -0.0872      2.00000
    334      -0.0637      2.00000
    335      -0.0424      2.00000
    336      -0.0068      2.00000
    337       0.0038      2.00000
    338       0.0165      2.00000
    339       0.0478      2.00000
    340       0.0529      2.00000
    341       0.0690      2.00000
    342       0.0872      2.00000
    343       0.0984      2.00000
    344       0.1287      2.00000
    345       0.1533      2.00000
    346       0.1780      2.00000
    347       0.2040      2.00000
    348       0.2157      2.00000
    349       0.2202      2.00000
    350       0.2459      2.00000
    351       0.2561      2.00000
    352       0.2821      2.00000
    353       0.3043      2.00000
    354       0.3364      2.00000
    355       0.3477      2.00000
    356       0.3826      2.00000
    357       0.4103      2.00000
    358       0.4184      2.00000
    359       0.4489      2.00000
    360       0.4772      2.00000
    361       0.4949      2.00000
    362       0.5257      2.00000
    363       0.5488      2.00000
    364       0.5592      2.00000
    365       0.6454      2.00000
    366       0.6757      2.00000
    367       0.6940      2.00000
    368       0.7084      2.00000
    369       0.7214      2.00000
    370       0.8607      2.00000
    371       0.8757      2.00000
    372       0.9063      2.00000
    373       0.9417      2.00000
    374       0.9817      2.00000
    375       1.0021      2.00000
    376       1.0128      2.00000
    377       1.0529      2.00000
    378       1.0639      2.00000
    379       1.0742      2.00000
    380       1.1082      2.00000
    381       1.1135      2.00000
    382       1.1191      2.00000
    383       1.1709      2.00000
    384       1.1747      2.00000
    385       1.2096      2.00000
    386       1.2203      2.00000
    387       1.2284      2.00000
    388       1.2428      2.00000
    389       1.2477      2.00000
    390       1.2639      2.00000
    391       1.2771      2.00000
    392       1.2854      2.00000
    393       1.3066      2.00000
    394       1.3338      2.00000
    395       1.3463      2.00000
    396       1.3550      2.00000
    397       1.3703      2.00000
    398       1.3912      2.00000
    399       1.4054      2.00000
    400       1.4089      2.00000
    401       1.4171      2.00000
    402       1.4311      2.00000
    403       1.4365      2.00000
    404       1.4590      2.00000
    405       1.4753      2.00000
    406       1.4815      2.00000
    407       1.5005      2.00000
    408       1.5082      2.00000
    409       1.5245      2.00000
    410       1.5437      2.00000
    411       1.5553      2.00000
    412       1.5701      2.00000
    413       1.5989      2.00000
    414       1.6044      2.00000
    415       1.6148      2.00000
    416       1.6182      2.00000
    417       1.6507      2.00000
    418       1.6554      2.00000
    419       1.6902      2.00000
    420       1.7065      2.00000
    421       1.7163      2.00000
    422       1.7350      2.00000
    423       1.7625      2.00000
    424       1.7793      2.00000
    425       1.8001      2.00000
    426       1.8115      2.00000
    427       1.8356      2.00000
    428       1.8778      2.00000
    429       1.9316      2.00000
    430       1.9650      2.00000
    431       1.9922      2.00000
    432       2.0397      2.00000
    433       7.1665      0.00000
    434       7.9459      0.00000
    435       7.9637      0.00000
    436       8.0711      0.00000
    437       8.1001      0.00000
    438       8.1442      0.00000
    439       8.2930      0.00000
    440       8.3126      0.00000
    441       8.3915      0.00000
    442       8.4688      0.00000
    443       8.4914      0.00000
    444       8.5121      0.00000
    445       8.5508      0.00000
    446       8.5800      0.00000
    447       8.5966      0.00000
    448       8.6148      0.00000
    449       8.6510      0.00000
    450       8.6741      0.00000
    451       8.6819      0.00000
    452       8.7272      0.00000
    453       8.7450      0.00000
    454       8.8002      0.00000
    455       8.8226      0.00000
    456       8.8348      0.00000
    457       8.8601      0.00000
    458       8.8777      0.00000
    459       8.9004      0.00000
    460       8.9377      0.00000
    461       8.9605      0.00000
    462       8.9776      0.00000
    463       9.0040      0.00000
    464       9.0077      0.00000
    465       9.0187      0.00000
    466       9.0459      0.00000
    467       9.0564      0.00000
    468       9.0948      0.00000
    469       9.1007      0.00000
    470       9.1164      0.00000
    471       9.1397      0.00000
    472       9.1605      0.00000
    473       9.1821      0.00000
    474       9.1968      0.00000
    475       9.2136      0.00000
    476       9.2229      0.00000
    477       9.2260      0.00000
    478       9.2411      0.00000
    479       9.2497      0.00000
    480       9.2680      0.00000
    481       9.2809      0.00000
    482       9.2951      0.00000
    483       9.3266      0.00000
    484       9.3374      0.00000
    485       9.3524      0.00000
    486       9.3618      0.00000
    487       9.3655      0.00000
    488       9.3873      0.00000
    489       9.3975      0.00000
    490       9.4196      0.00000
    491       9.4202      0.00000
    492       9.4319      0.00000
    493       9.4701      0.00000
    494       9.4738      0.00000
    495       9.4981      0.00000
    496       9.5141      0.00000
    497       9.5314      0.00000
    498       9.5450      0.00000
    499       9.5619      0.00000
    500       9.5633      0.00000
    501       9.5784      0.00000
    502       9.5812      0.00000
    503       9.6014      0.00000
    504       9.6149      0.00000
    505       9.6246      0.00000
    506       9.6384      0.00000
    507       9.6579      0.00000
    508       9.6700      0.00000
    509       9.6911      0.00000
    510       9.7024      0.00000
    511       9.7059      0.00000
    512       9.7155      0.00000
    513       9.7257      0.00000
    514       9.7552      0.00000
    515       9.7651      0.00000
    516       9.7842      0.00000
    517       9.7997      0.00000
    518       9.8155      0.00000
    519       9.8306      0.00000
    520       9.8418      0.00000
    521       9.8587      0.00000
    522       9.8731      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.335   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.335   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.082   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.082   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16932.97946-16781.25237-15842.35457    38.71239   -13.26026   -51.51425
  Hartree  5568.73829  5637.64207  6094.59492    17.78251     3.12016   -22.85725
  E(xc)   -4053.77154 -4053.16255 -4048.87438     0.17755    -0.23012    -0.11815
  Local   -1913.79068 -2113.26359 -3453.32861   -47.93852    -1.04483    67.61838
  n-local -2183.61194 -2182.89255 -2199.79442     1.29450     0.98093    -0.45831
  augment  1164.25756  1162.87431  1165.38611    -0.73711     0.57607     0.51272
  Kinetic 15138.42608 15114.61602 15071.12435   -13.86005     9.01162     6.46256
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.82821   -51.53517   -49.34312    -4.56873    -0.84643    -0.35432
  in kB     -47.74779   -50.39485   -48.25131    -4.46764    -0.82770    -0.34648
  external pressure =      -48.80 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.373E+01 0.981E+02   -.113E+03 0.584E+01 -.125E+03   0.178E+02 -.957E+01 0.266E+02   -.212E-04 0.787E-04 0.616E-03
   0.992E+02 -.623E+00 0.105E+03   -.120E+03 0.806E+01 -.131E+03   0.205E+02 -.744E+01 0.264E+02   0.546E-03 0.194E-03 -.370E-04
   0.105E+03 0.463E+01 0.891E+02   -.123E+03 0.543E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.458E-03 0.256E-03 -.388E-03
   -.890E+02 0.306E+01 -.958E+02   0.105E+03 -.144E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.336E-03 -.284E-04 -.130E-03
   -.109E+03 -.248E+00 -.104E+03   0.127E+03 -.896E+01 0.132E+03   -.188E+02 0.920E+01 -.275E+02   0.947E-03 0.200E-04 -.217E-03
   -.889E+02 -.181E+01 -.103E+03   0.106E+03 -.873E+01 0.131E+03   -.167E+02 0.105E+02 -.275E+02   0.207E-03 0.528E-04 0.630E-03
   -.501E+02 0.789E+02 0.979E+02   0.510E+02 -.988E+02 -.124E+03   -.864E+00 0.199E+02 0.266E+02   -.122E-03 0.465E-05 0.620E-03
   -.580E+02 0.797E+02 0.104E+03   0.623E+02 -.101E+03 -.131E+03   -.425E+01 0.208E+02 0.268E+02   -.143E-03 0.160E-03 0.116E-03
   -.586E+02 0.896E+02 0.851E+02   0.589E+02 -.110E+03 -.110E+03   -.376E+00 0.203E+02 0.250E+02   -.693E-03 0.592E-03 -.526E-03
   0.420E+02 -.729E+02 -.925E+02   -.405E+02 0.925E+02 0.119E+03   -.152E+01 -.196E+02 -.263E+02   -.621E-03 0.198E-03 -.125E-03
   0.662E+02 -.854E+02 -.104E+03   -.686E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.190E-03 -.184E-05 -.713E-03
   0.452E+02 -.753E+02 -.103E+03   -.445E+02 0.950E+02 0.130E+03   -.626E+00 -.197E+02 -.274E+02   -.331E-03 0.217E-04 0.560E-03
   -.420E+02 -.821E+02 0.987E+02   0.588E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   0.431E-04 -.199E-03 0.562E-03
   -.393E+02 -.836E+02 0.101E+03   0.565E+02 0.933E+02 -.129E+03   -.172E+02 -.973E+01 0.275E+02   -.340E-03 -.145E-02 0.622E-05
   -.448E+02 -.901E+02 0.996E+02   0.619E+02 0.995E+02 -.126E+03   -.171E+02 -.946E+01 0.259E+02   -.333E-03 -.145E-02 -.625E-03
   0.389E+02 0.712E+02 -.106E+03   -.558E+02 -.788E+02 0.134E+03   0.169E+02 0.760E+01 -.275E+02   -.203E-03 -.659E-03 0.179E-03
   0.514E+02 0.763E+02 -.983E+02   -.690E+02 -.852E+02 0.126E+03   0.175E+02 0.883E+01 -.277E+02   -.552E-03 -.895E-03 0.197E-03
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.897E+01 -.278E+02   0.953E-04 0.131E-03 0.838E-03
   -.913E+02 -.508E+01 0.100E+03   0.109E+03 -.401E+01 -.127E+03   -.174E+02 0.909E+01 0.273E+02   -.288E-03 -.257E-03 -.569E-03
   -.970E+02 -.246E+01 0.102E+03   0.113E+03 -.750E+01 -.131E+03   -.162E+02 0.997E+01 0.287E+02   0.119E-02 0.782E-03 0.596E-04
   -.925E+02 -.156E+01 0.100E+03   0.110E+03 -.808E+01 -.126E+03   -.171E+02 0.964E+01 0.263E+02   -.122E-04 -.146E-03 0.215E-03
   0.851E+02 -.204E+00 -.104E+03   -.101E+03 0.108E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.582E-04 -.841E-04 -.166E-03
   0.866E+02 -.549E+01 -.873E+02   -.101E+03 0.167E+02 0.115E+03   0.146E+02 -.112E+02 -.273E+02   0.580E-03 -.123E-03 -.314E-04
   0.849E+02 0.473E+01 -.105E+03   -.101E+03 0.540E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.289E-03 -.367E-03 -.835E-04
   0.524E+02 -.788E+02 0.997E+02   -.527E+02 0.989E+02 -.127E+03   0.343E+00 -.201E+02 0.272E+02   0.161E-03 -.109E-03 -.399E-03
   0.586E+02 -.769E+02 0.103E+03   -.581E+02 0.963E+02 -.131E+03   -.562E+00 -.194E+02 0.283E+02   -.772E-03 0.451E-03 -.143E-03
   0.502E+02 -.791E+02 0.100E+03   -.502E+02 0.987E+02 -.127E+03   0.976E-02 -.196E+02 0.266E+02   -.216E-05 0.528E-04 0.231E-03
   -.441E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.131E+03   0.136E+01 0.193E+02 -.273E+02   -.126E-03 0.278E-04 -.153E-03
   -.440E+02 0.804E+02 -.823E+02   0.407E+02 -.995E+02 0.108E+03   0.331E+01 0.191E+02 -.259E+02   -.455E-03 -.184E-03 0.281E-03
   -.477E+02 0.755E+02 -.104E+03   0.469E+02 -.953E+02 0.132E+03   0.812E+00 0.198E+02 -.282E+02   -.103E-03 0.259E-03 0.356E-04
   0.414E+02 0.839E+02 0.100E+03   -.581E+02 -.958E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   -.223E-03 -.193E-03 -.377E-03
   0.495E+02 0.730E+02 0.103E+03   -.661E+02 -.844E+02 -.129E+03   0.166E+02 0.113E+02 0.257E+02   -.699E-03 -.494E-02 0.689E-03
   0.454E+02 0.813E+02 0.964E+02   -.626E+02 -.914E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   -.532E-04 -.152E-03 0.390E-03
   -.440E+02 -.756E+02 -.103E+03   0.616E+02 0.847E+02 0.130E+03   -.176E+02 -.907E+01 -.270E+02   -.119E-03 0.558E-04 -.219E-03
   -.500E+02 -.692E+02 -.967E+02   0.677E+02 0.779E+02 0.122E+03   -.177E+02 -.876E+01 -.253E+02   0.168E-03 -.123E-02 -.145E-03
   -.418E+02 -.810E+02 -.102E+03   0.595E+02 0.911E+02 0.130E+03   -.177E+02 -.100E+02 -.279E+02   -.290E-03 0.480E-03 -.544E-03
   -.653E+02 -.238E+02 -.385E+01   0.911E+02 0.429E+02 0.419E+01   -.257E+02 -.191E+02 -.329E+00   -.515E-05 0.107E-03 0.414E-03
   -.746E+02 -.244E+02 -.224E+01   0.100E+03 0.438E+02 0.340E+01   -.259E+02 -.195E+02 -.115E+01   0.771E-04 -.236E-03 0.702E-03
   -.653E+02 -.244E+02 -.250E+01   0.912E+02 0.432E+02 0.298E+01   -.260E+02 -.188E+02 -.476E+00   0.385E-03 0.615E-03 -.484E-03
   0.629E+02 0.252E+02 0.231E+01   -.889E+02 -.440E+02 -.262E+01   0.259E+02 0.189E+02 0.310E+00   0.607E-04 0.235E-03 -.466E-03
   0.746E+02 0.231E+02 0.545E+01   -.988E+02 -.442E+02 -.606E+01   0.242E+02 0.210E+02 0.605E+00   0.442E-03 -.363E-03 -.318E-03
   0.638E+02 0.233E+02 -.558E+00   -.895E+02 -.425E+02 0.613E+00   0.257E+02 0.192E+02 -.564E-01   -.636E-04 0.189E-03 0.623E-03
   0.523E+02 -.411E+02 -.383E+01   -.817E+02 0.539E+02 0.394E+01   0.295E+02 -.128E+02 -.113E+00   -.129E-03 -.763E-04 0.312E-03
   0.539E+02 -.326E+02 -.116E+01   -.833E+02 0.460E+02 0.994E+00   0.295E+02 -.134E+02 0.169E+00   -.422E-03 0.101E-04 0.287E-03
   0.511E+02 -.468E+02 0.200E+00   -.803E+02 0.599E+02 0.342E+00   0.292E+02 -.130E+02 -.550E+00   -.732E-03 -.194E-03 -.699E-03
   -.521E+02 0.476E+02 0.144E+01   0.812E+02 -.603E+02 -.196E+01   -.291E+02 0.127E+02 0.514E+00   -.427E-03 -.208E-03 -.324E-03
   -.583E+02 0.189E+02 0.739E+01   0.891E+02 -.291E+02 -.793E+01   -.308E+02 0.102E+02 0.559E+00   -.834E-03 -.220E-02 0.182E-03
   -.526E+02 0.429E+02 -.537E+00   0.821E+02 -.557E+02 0.435E+00   -.295E+02 0.127E+02 0.106E+00   -.141E-03 0.523E-04 0.787E-03
   0.111E+02 0.663E+02 0.805E+00   -.732E+01 -.981E+02 -.105E+01   -.374E+01 0.318E+02 0.243E+00   0.138E-04 -.153E-03 0.335E-03
   0.866E+00 0.673E+02 0.866E+01   0.399E+01 -.991E+02 -.895E+01   -.483E+01 0.318E+02 0.274E+00   0.128E-02 -.158E-03 -.202E-03
   0.102E+02 0.695E+02 0.129E+01   -.659E+01 -.101E+03 -.127E+01   -.362E+01 0.318E+02 -.225E-01   0.460E-03 -.878E-03 -.440E-03
   -.866E+01 -.704E+02 -.830E+01   0.515E+01 0.102E+03 0.905E+01   0.351E+01 -.320E+02 -.759E+00   0.564E-04 -.511E-03 -.339E-03
   0.541E+01 -.631E+02 0.147E+00   -.119E+02 0.947E+02 -.179E+00   0.656E+01 -.316E+02 0.405E-01   0.938E-03 0.623E-04 -.223E-03
   -.104E+02 -.664E+02 -.390E+01   0.661E+01 0.983E+02 0.433E+01   0.379E+01 -.319E+02 -.421E+00   0.332E-04 -.166E-03 0.760E-03
   -.859E+02 0.128E+02 0.192E+01   0.114E+03 0.197E+01 -.286E+01   -.285E+02 -.148E+02 0.938E+00   -.826E-04 0.184E-04 0.332E-03
   -.824E+02 0.335E+01 0.267E+02   0.110E+03 0.122E+02 -.305E+02   -.279E+02 -.156E+02 0.379E+01   0.517E-03 0.306E-03 -.127E-03
   -.874E+02 0.146E+02 0.480E+00   0.116E+03 0.373E+00 -.107E+01   -.285E+02 -.149E+02 0.604E+00   0.642E-05 -.157E-03 -.618E-04
   0.849E+02 -.142E+02 -.177E+01   -.113E+03 -.645E+00 0.130E+01   0.286E+02 0.148E+02 0.477E+00   -.193E-03 -.235E-03 -.568E-04
   0.638E+02 0.744E+01 -.131E+02   -.899E+02 -.241E+02 0.150E+02   0.261E+02 0.166E+02 -.185E+01   0.741E-03 0.363E-03 -.737E-03
   0.853E+02 -.131E+02 0.815E+00   -.114E+03 -.168E+01 -.115E+01   0.284E+02 0.148E+02 0.344E+00   -.852E-04 -.115E-03 0.731E-03
   0.324E+02 -.804E+02 0.310E+01   -.595E+02 0.976E+02 -.417E+01   0.270E+02 -.172E+02 0.107E+01   -.102E-03 -.476E-04 0.346E-03
   0.364E+02 -.732E+02 0.117E+02   -.637E+02 0.902E+02 -.146E+02   0.273E+02 -.169E+02 0.296E+01   -.285E-03 0.586E-04 0.572E-04
   0.324E+02 -.848E+02 0.304E+01   -.596E+02 0.102E+03 -.390E+01   0.272E+02 -.175E+02 0.879E+00   -.167E-03 0.100E-03 0.227E-03
   -.339E+02 0.839E+02 -.111E+01   0.611E+02 -.101E+03 0.526E+00   -.272E+02 0.175E+02 0.591E+00   -.743E-04 -.412E-04 0.104E-03
   -.508E+02 0.560E+02 -.202E+01   0.787E+02 -.698E+02 0.323E+01   -.279E+02 0.138E+02 -.124E+01   -.251E-03 0.647E-04 -.929E-03
   -.315E+02 0.806E+02 -.197E+01   0.585E+02 -.978E+02 0.195E+01   -.270E+02 0.172E+02 0.250E-01   -.416E-04 -.377E-04 0.660E-03
   0.551E+02 0.676E+02 -.357E+01   -.566E+02 -.997E+02 0.332E+01   0.145E+01 0.321E+02 0.251E+00   0.105E-03 0.128E-04 0.409E-03
   0.679E+02 0.726E+02 -.328E+01   -.708E+02 -.105E+03 0.354E+01   0.282E+01 0.323E+02 -.240E+00   -.763E-03 -.783E-03 0.900E-03
   0.555E+02 0.656E+02 -.274E+01   -.570E+02 -.978E+02 0.317E+01   0.153E+01 0.322E+02 -.405E+00   -.420E-04 -.112E-03 0.320E-03
   -.525E+02 -.668E+02 0.991E+01   0.539E+02 0.986E+02 -.121E+02   -.140E+01 -.319E+02 0.219E+01   -.163E-03 -.136E-03 -.393E-04
   -.427E+02 -.616E+02 0.149E+02   0.425E+02 0.929E+02 -.168E+02   0.211E+00 -.314E+02 0.191E+01   -.239E-03 -.285E-02 -.157E-02
   -.546E+02 -.683E+02 0.394E+01   0.560E+02 0.100E+03 -.479E+01   -.138E+01 -.321E+02 0.851E+00   0.124E-03 0.923E-04 0.558E-03
   -.122E+00 0.242E+00 0.287E+02   0.223E+00 0.977E-01 -.616E+02   -.102E+00 -.340E+00 0.329E+02   -.101E-04 -.452E-04 -.191E-03
   -.161E+02 -.381E+02 0.151E+02   0.253E+02 0.592E+02 -.379E+02   -.923E+01 -.211E+02 0.227E+02   0.137E-02 0.302E-02 -.501E-02
   0.177E+01 0.290E+01 0.443E+02   -.192E+01 -.284E+01 -.773E+02   0.149E+00 -.607E-01 0.330E+02   0.468E-04 0.129E-03 0.745E-03
   0.451E+00 -.927E+00 0.258E+02   -.232E-01 0.214E+01 -.586E+02   -.433E+00 -.122E+01 0.328E+02   -.102E-03 -.141E-03 0.382E-03
   0.265E+02 0.564E+02 -.709E+01   -.411E+02 -.941E+02 -.979E+00   0.147E+02 0.377E+02 0.805E+01   0.263E-02 0.468E-02 -.177E-02
   0.131E+00 0.391E+00 0.320E+02   -.182E+00 -.262E+00 -.649E+02   0.513E-01 -.127E+00 0.329E+02   -.701E-05 -.179E-04 0.204E-03
   0.106E+03 0.449E+02 -.843E+00   -.104E+03 -.457E+02 0.878E+00   -.191E+01 0.824E+00 -.314E-01   0.927E-04 -.928E-04 0.493E-03
   0.982E+02 0.366E+02 0.334E+00   -.961E+02 -.371E+02 -.629E+00   -.215E+01 0.450E+00 0.278E+00   -.585E-03 -.945E-03 0.951E-03
   0.110E+03 0.475E+02 0.136E+02   -.108E+03 -.483E+02 -.129E+02   -.183E+01 0.777E+00 -.717E+00   0.304E-03 0.326E-03 -.133E-02
   -.107E+03 -.474E+02 -.359E+01   0.105E+03 0.482E+02 0.319E+01   0.198E+01 -.783E+00 0.403E+00   0.131E-03 -.658E-04 -.666E-03
   -.108E+03 -.574E+02 0.174E+01   0.105E+03 0.566E+02 -.138E+01   0.262E+01 0.857E+00 -.374E+00   0.629E-03 0.115E-04 -.128E-03
   -.108E+03 -.478E+02 0.106E+02   0.106E+03 0.486E+02 -.101E+02   0.199E+01 -.777E+00 -.507E+00   0.188E-03 -.491E-04 0.101E-02
   -.957E+02 0.699E+02 0.785E+00   0.954E+02 -.678E+02 -.750E+00   0.328E+00 -.211E+01 -.339E-01   0.821E-04 0.113E-03 0.514E-03
   -.911E+02 0.575E+02 -.292E+01   0.908E+02 -.558E+02 0.190E+01   0.247E+00 -.177E+01 0.996E+00   0.228E-03 0.759E-03 0.103E-03
   -.965E+02 0.759E+02 0.183E+02   0.964E+02 -.739E+02 -.175E+02   0.102E+00 -.204E+01 -.719E+00   -.238E-03 0.499E-04 -.745E-03
   0.889E+02 -.742E+02 -.255E+01   -.887E+02 0.720E+02 0.225E+01   -.217E+00 0.213E+01 0.298E+00   0.368E-04 0.103E-03 -.480E-03
   0.120E+03 -.537E+02 0.189E+01   -.117E+03 0.516E+02 -.163E+01   -.303E+01 0.210E+01 -.253E+00   -.740E-03 0.114E-02 -.758E-03
   0.954E+02 -.695E+02 0.762E+01   -.951E+02 0.674E+02 -.712E+01   -.318E+00 0.211E+01 -.495E+00   -.124E-03 0.976E-04 0.102E-02
   -.109E+02 -.118E+03 0.191E+01   0.932E+01 0.116E+03 -.182E+01   0.161E+01 0.134E+01 -.865E-01   -.199E-03 -.627E-04 0.470E-03
   0.802E+01 -.106E+03 -.339E+01   -.898E+01 0.104E+03 0.262E+01   0.922E+00 0.147E+01 0.764E+00   -.242E-03 0.345E-03 -.131E-03
   -.873E+01 -.119E+03 0.210E+02   0.710E+01 0.117E+03 -.203E+02   0.163E+01 0.118E+01 -.744E+00   -.891E-04 -.455E-03 -.536E-03
   0.150E+02 0.113E+03 -.860E+01   -.132E+02 -.111E+03 0.808E+01   -.174E+01 -.129E+01 0.526E+00   -.126E-04 -.732E-04 -.377E-03
   -.344E+02 0.121E+03 0.242E+01   0.336E+02 -.117E+03 -.239E+01   0.740E+00 -.344E+01 -.272E-01   0.143E-03 -.235E-03 -.117E-02
   0.119E+02 0.118E+03 0.763E+01   -.103E+02 -.116E+03 -.714E+01   -.164E+01 -.132E+01 -.487E+00   -.883E-04 -.152E-03 0.992E-03
   0.150E+01 0.626E+01 -.628E+02   -.118E+01 -.627E+01 0.623E+02   -.316E+00 -.828E-03 0.462E+00   0.222E-04 0.144E-04 -.517E-04
   -.124E+02 0.246E+01 -.389E+02   0.121E+02 -.250E+01 0.396E+02   0.335E+00 0.267E-01 -.721E+00   -.156E-03 -.483E-03 -.651E-04
   0.168E+01 0.996E+00 -.521E+02   -.162E+01 -.979E+00 0.524E+02   -.566E-01 -.197E-01 -.364E+00   0.611E-04 -.214E-04 0.122E-02
   0.336E+01 0.154E+02 0.390E+02   -.328E+01 -.150E+02 -.397E+02   -.980E-01 -.338E+00 0.750E+00   -.842E-04 -.191E-03 0.331E-03
   0.253E+01 -.765E+01 0.648E+02   -.280E+01 0.765E+01 -.640E+02   0.264E+00 -.116E-02 -.865E+00   -.302E-03 0.125E-05 -.785E-03
   -.501E+00 -.452E+00 0.519E+02   0.515E+00 0.449E+00 -.518E+02   -.149E-01 0.488E-02 -.724E-01   -.290E-04 0.114E-03 0.126E-02
   0.474E+01 0.121E+01 -.636E+02   -.460E+01 -.122E+01 0.634E+02   -.138E+00 -.334E-02 0.218E+00   0.813E-05 0.899E-04 -.312E-03
   0.837E+01 -.187E+02 -.519E+02   -.868E+01 0.184E+02 0.513E+02   0.306E+00 0.263E+00 0.579E+00   -.118E-03 -.400E-03 -.268E-03
   0.232E+01 0.342E+00 -.413E+02   -.227E+01 -.336E+00 0.422E+02   -.441E-01 -.137E-01 -.909E+00   -.148E-04 0.939E-04 0.852E-04
   -.627E+01 0.295E+01 0.421E+02   0.622E+01 -.294E+01 -.425E+02   0.458E-01 -.104E-01 0.453E+00   -.378E-04 0.759E-04 -.265E-03
   -.156E+02 0.256E+02 0.423E+02   0.155E+02 -.254E+02 -.432E+02   0.519E-01 -.202E+00 0.916E+00   -.546E-03 0.171E-03 -.129E-02
   -.334E+01 -.162E+01 0.657E+02   0.325E+01 0.163E+01 -.651E+02   0.948E-01 -.145E-01 -.624E+00   0.361E-04 0.805E-04 0.272E-03
   0.102E+02 0.411E+02 -.244E+00   -.112E+02 -.403E+02 0.386E+00   0.101E+01 -.769E+00 -.135E+00   0.848E-05 0.116E-03 0.296E-03
   0.789E+01 0.322E+02 0.111E+02   -.903E+01 -.317E+02 -.110E+02   0.116E+01 -.588E+00 -.621E-01   0.747E-03 0.172E-03 -.212E-03
   0.857E+01 0.436E+02 -.158E+01   -.956E+01 -.427E+02 0.207E+01   0.989E+00 -.868E+00 -.487E+00   0.230E-03 0.164E-03 -.160E-03
   -.684E+01 -.431E+02 -.238E+00   0.784E+01 0.423E+02 0.129E+00   -.999E+00 0.818E+00 0.111E+00   -.358E-04 0.262E-04 -.224E-03
   -.202E+02 -.361E+02 -.212E+01   0.220E+02 0.351E+02 0.203E+01   -.178E+01 0.105E+01 0.774E-01   0.987E-03 0.504E-03 -.359E-03
   -.977E+01 -.413E+02 0.742E+00   0.108E+02 0.405E+02 -.357E+00   -.102E+01 0.745E+00 -.378E+00   0.587E-04 0.800E-04 0.559E-03
   -.410E+02 -.131E+02 -.495E-01   0.408E+02 0.118E+02 0.194E+00   0.188E+00 0.130E+01 -.138E+00   -.189E-03 -.466E-04 0.306E-03
   -.404E+02 -.119E+02 0.687E+01   0.403E+02 0.107E+02 -.721E+01   0.121E+00 0.119E+01 0.332E+00   -.387E-03 -.221E-03 0.191E-03
   -.428E+02 -.137E+02 -.166E+01   0.425E+02 0.125E+02 0.233E+01   0.348E+00 0.122E+01 -.667E+00   -.555E-03 0.620E-04 -.832E-04
   0.411E+02 0.144E+02 0.173E+01   -.409E+02 -.131E+02 -.174E+01   -.249E+00 -.124E+01 0.164E-01   -.287E-03 -.115E-03 -.220E-03
   0.493E+02 0.265E+01 0.931E+00   -.493E+02 -.528E+00 -.834E+00   -.749E-01 -.211E+01 -.110E+00   -.363E-03 0.229E-04 -.568E-03
   0.412E+02 0.122E+02 0.131E+00   -.411E+02 -.109E+02 0.193E+00   -.140E+00 -.127E+01 -.320E+00   -.212E-03 0.165E-05 0.517E-03
   0.317E+02 -.281E+02 -.184E+01   -.305E+02 0.286E+02 0.199E+01   -.116E+01 -.494E+00 -.147E+00   0.116E-03 -.964E-04 0.280E-03
   0.304E+02 -.241E+02 -.249E+01   -.298E+02 0.243E+02 0.189E+01   -.631E+00 -.275E+00 0.620E+00   -.292E-03 -.930E-03 -.879E-05
   0.322E+02 -.332E+02 0.105E+01   -.309E+02 0.336E+02 -.442E+00   -.127E+01 -.387E+00 -.610E+00   0.158E-03 -.483E-03 -.344E-03
   -.302E+02 0.284E+02 -.249E+00   0.289E+02 -.290E+02 0.148E+00   0.126E+01 0.606E+00 0.109E+00   0.656E-05 -.276E-03 -.160E-03
   -.204E+02 0.157E+02 0.947E+01   0.197E+02 -.169E+02 -.848E+01   0.680E+00 0.111E+01 -.995E+00   -.613E-03 -.283E-02 -.232E-03
   -.318E+02 0.289E+02 0.619E-01   0.306E+02 -.293E+02 0.391E+00   0.118E+01 0.497E+00 -.446E+00   0.106E-03 -.644E-04 0.617E-03
   0.112E+01 0.187E+01 -.757E+02   -.124E+01 -.215E+01 0.835E+02   0.111E+00 0.267E+00 -.784E+01   0.341E-06 0.153E-04 0.119E-03
   -.655E+01 -.171E+02 -.710E+02   0.778E+01 0.204E+02 0.783E+02   -.122E+01 -.314E+01 -.733E+01   0.210E-03 0.469E-03 -.178E-04
   -.137E+00 0.172E+00 -.754E+02   0.150E+00 -.197E+00 0.833E+02   -.136E-01 0.227E-01 -.785E+01   0.667E-06 -.564E-05 0.129E-03
   0.210E+00 0.713E+00 -.753E+02   -.240E+00 -.790E+00 0.832E+02   0.281E-01 0.733E-01 -.785E+01   -.317E-06 -.387E-05 -.373E-04
   -.111E+02 -.260E+02 0.511E+02   0.130E+02 0.310E+02 -.567E+02   -.184E+01 -.482E+01 0.557E+01   0.233E-03 0.548E-03 -.222E-03
   -.212E-01 0.700E+00 -.745E+02   0.363E-01 -.764E+00 0.824E+02   -.190E-01 0.577E-01 -.785E+01   0.185E-05 0.256E-05 0.905E-04
   0.152E+02 0.307E+02 -.559E+02   -.173E+02 -.354E+02 0.615E+02   0.217E+01 0.496E+01 -.559E+01   0.193E-03 0.455E-03 -.425E-03
 -----------------------------------------------------------------------------------------------
   -.195E+01 -.119E+02 -.121E+03   -.135E-12 -.441E-12 -.128E-12   0.195E+01 0.119E+02 0.121E+03   0.783E-03 -.105E-01 -.380E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84598      0.70609      0.42679        -0.002170      0.002168     -0.001201
      2.68945      0.61550      7.40849         0.020360      0.002883     -0.011180
      2.84245      0.68833     14.24251         0.010015      0.001706      0.006107
      1.89488      7.54728      6.38868         0.004634     -0.001927     -0.012071
      2.03981      7.57168     13.26908         0.025622     -0.005731      0.001433
      1.89140      7.55965     20.20751         0.003057      0.002123     -0.003256
      7.57193      2.12687      0.43985        -0.002551     -0.001479      0.000323
      7.69757      2.08345      7.41861        -0.009410      0.007514     -0.008288
      7.50501      2.12062     14.26944        -0.022695      0.007641      0.005141
     -2.65433      6.12960      6.35718        -0.016226     -0.001618     -0.005637
     -2.85211      6.22501     13.24372        -0.009010      0.003778     -0.002371
     -2.71020      6.14224     20.19507        -0.006929     -0.001029     -0.004510
      3.95448      5.47023      0.42187         0.001073     -0.003941     -0.002409
      3.95747      5.41464      7.33146        -0.010347     -0.040694     -0.011226
      3.93710      5.39701     14.22779        -0.001934     -0.033818     -0.015993
      0.84311      2.93952      6.42962         0.000049     -0.011125     -0.007204
      0.77910      2.71689     13.33203        -0.011649     -0.000619      0.023299
      0.83869      2.89076     20.21926         0.003221      0.004865      0.003303
      1.94415      7.62823      3.89191        -0.009962     -0.006077     -0.005014
      1.91614      7.54826     10.77636         0.037074      0.010356      0.006164
      1.92954      7.59373     17.70601        -0.004406     -0.000466      0.001702
      2.93138      0.74281      2.92923        -0.000358     -0.002001      0.002306
      3.00129      0.74515      9.88946         0.022374     -0.011882     -0.005104
      2.89569      0.70238     16.74460         0.004114     -0.009187      0.010416
     -2.71627      6.16597      3.85894         0.004206     -0.006099     -0.000914
     -2.71295      6.16387     10.75578        -0.026958      0.011385     -0.002972
     -2.73764      6.15118     17.69227        -0.000008     -0.000787     -0.000571
      7.47100      2.17049      2.93944        -0.002970     -0.002708      0.004527
      7.35428      2.20444      9.88875        -0.018918     -0.005366     -0.002762
      7.45916      2.15851     16.76743        -0.002447     -0.002637      0.012307
      0.83912      2.74543      3.92602        -0.007389     -0.005202     -0.002420
      0.75453      2.52309     10.88112        -0.006918     -0.102695      0.034156
      0.82111      2.81227     17.72027        -0.000390     -0.002718      0.009166
      3.97093      5.43003      2.92406        -0.000869      0.003546      0.001563
      3.96389      5.44669      9.84119         0.000906     -0.020450     -0.011161
      3.95588      5.42800     16.73552         0.000642      0.019518     -0.005742
     -0.82775      4.04035      1.69220        -0.009701     -0.005705      0.004566
     -0.83548      4.04148      8.68622        -0.008686     -0.011740      0.013292
     -0.85035      4.02038     15.50390        -0.021976     -0.007454      0.002718
      5.64377      4.27021      5.10578        -0.014651     -0.008021     -0.003896
      5.65496      4.22387     12.00570         0.000031     -0.013409      0.000160
      5.62781      4.25404     18.94215        -0.012063     -0.005097     -0.001228
      1.72378      5.54730      1.68154         0.006496     -0.006575      0.001419
      1.72268      5.56997      8.59448         0.005896     -0.003364      0.005863
      1.71205      5.52420     15.49150         0.013796     -0.015679     -0.008874
      3.07273      2.75212      5.15519         0.003052     -0.010941     -0.003272
      3.03754      2.68885     12.05809        -0.006320     -0.053607      0.015444
      3.06976      2.75686     18.94409         0.009903     -0.005475      0.004446
     -0.84739      7.01285      1.65939        -0.001302      0.007205      0.000235
     -0.84606      7.00313      8.59053         0.026187      0.006811     -0.014489
     -0.87099      6.98074     15.47040         0.006496      0.010304     -0.003926
      5.67514      1.31435      5.17503        -0.002280      0.007101     -0.000702
      5.64944      1.25360     12.06017         0.017983      0.005707      0.007667
      5.64461      1.28915     18.96038        -0.001722      0.009659      0.004752
      5.04118      1.05124      1.61967         0.002200      0.002213      0.001630
      4.98583      1.06216      8.42259         0.013734      0.007552     -0.009082
      5.02330      1.01974     15.44646         0.012439      0.001393      0.010781
     -0.23845      7.28104      5.11184         0.001403     -0.000759      0.007739
     -0.16084      7.19006     12.12214         0.028024      0.000470     -0.009305
     -0.24399      7.25048     18.92569         0.003914      0.001850      0.007368
      6.16398      3.85275      1.62380        -0.005765     -0.000107      0.003820
      6.16883      3.84413      8.45446        -0.007382      0.004061     -0.003601
      6.14107      3.85340     15.45962        -0.015159      0.007716      0.019000
     -1.34583      4.43241      5.07860        -0.009412     -0.001457      0.011246
     -1.37365      4.53096     12.09917        -0.005383      0.017268     -0.020215
     -1.36526      4.44374     18.93022        -0.007794      0.001732      0.003817
      3.16375      3.42258      1.65703         0.001931     -0.004393      0.006572
      3.11348      3.41635      8.61968        -0.021366     -0.026953      0.020782
      3.14379      3.39327     15.49915         0.002397     -0.014094      0.025970
      1.62844      4.87210      5.05201        -0.003914     -0.012377      0.005778
      1.52836      4.71974     11.97742        -0.003298     -0.048525     -0.047863
      1.62724      4.87857     18.90954         0.002940     -0.004557      0.000861
      0.01426      0.01487      1.90545        -0.000665     -0.000819      0.003104
      4.71247      8.15708      8.93937         0.008486      0.027495     -0.124513
      4.76808      8.27580     15.72457        -0.000171      0.000990      0.013222
      0.01378     -0.00003      5.37209        -0.005089     -0.006908      0.005678
      9.56167      0.03575     12.09969         0.051390      0.081455     -0.024594
      0.00640      0.01042     19.16740        -0.000229      0.000932      0.002566
      1.20504      2.08665      1.67038        -0.000909     -0.000742      0.004433
      1.12031      1.99751      8.57991         0.002393     -0.008721     -0.016348
      1.19828      2.06002     15.56279         0.002122     -0.009338      0.014523
      3.58230      6.21285      5.09106        -0.005354     -0.006125      0.002900
      3.50215      6.02937     12.05123         0.005722     -0.001961     -0.014297
      3.58433      6.20949     18.95357        -0.000682      0.000071      0.000859
      7.17279      0.01667      1.65883        -0.000980     -0.002364      0.001746
      7.10980      0.01978      8.53207        -0.000479     -0.006952     -0.018131
      7.16420      0.00364     15.52638         0.005191     -0.000983      0.004841
      2.39451      0.01798      5.08843        -0.003854     -0.005757      0.004327
      2.64284     -0.01082     12.04016         0.007485      0.002023     -0.001381
      2.40020      0.00660     18.95792         0.000675     -0.003589      0.005061
     -3.56988      6.21491      1.64711         0.000467     -0.000519      0.002385
     -3.48640      6.19589      8.48747        -0.039435     -0.006653     -0.008626
      5.96249      6.21391     15.50866        -0.000576      0.005496     -0.000960
     -1.18473      2.06896      5.10575        -0.003569     -0.004577      0.006036
      8.03976      2.28760     12.06314        -0.053816      0.014023      0.000103
     -1.19167      2.08269     18.96767         0.001170      0.001812      0.006611
      0.03442      5.50401      6.82576        -0.001607     -0.008401      0.003904
      0.01966      5.47049     13.83092         0.003725     -0.015915     -0.006196
      0.01836      5.52030     20.68771         0.000291     -0.003423      0.004643
      4.74418      2.85626      6.79244        -0.009665      0.002811      0.000383
      4.74098      2.77161     13.78752        -0.006474     -0.002247      0.012064
      4.77391      2.78285     20.66199        -0.000961      0.001337      0.006096
      4.80127      2.75885      3.38215        -0.000219     -0.005072      0.002064
      4.76307      2.72413     10.25504        -0.006337     -0.009470     -0.002291
      4.79044      2.75056     17.25247         0.002518     -0.006911      0.009187
      0.00092      5.56200      3.36197        -0.003781     -0.000061      0.005392
     -0.00196      5.58168     10.28232        -0.004033      0.009588     -0.008633
     -0.01082      5.52777     17.23474        -0.000317      0.000463     -0.000812
      3.68783      0.27134      1.65782         0.000201     -0.015753      0.006586
      3.65588      0.25634      8.56503         0.021321     -0.012910     -0.009021
      3.66978      0.24167     15.48520         0.008112     -0.032368      0.000100
      1.11985      8.05206      5.13779        -0.001200     -0.023428      0.001784
      1.17529      8.00310     12.05997         0.022459     -0.015451     -0.005499
      1.10950      8.03092     18.95447         0.001625     -0.021210      0.007128
      7.51503      3.06946      1.67364         0.010465      0.008916      0.006574
      7.51363      3.06712      8.60031         0.001356      0.010536     -0.000355
      7.48452      3.06131     15.51157         0.015215      0.022302      0.003594
     -2.69019      5.22639      5.09351         0.010780      0.009377      0.006175
     -2.75240      5.27635     12.02619         0.004309      0.012357     -0.014127
     -2.71776      5.22652     18.94400         0.013892      0.010523      0.004255
      3.16821      4.98486      1.67215        -0.014802      0.004617      0.006159
      3.15463      4.97869      8.58722        -0.013755      0.004446      0.024820
      3.15430      4.95450     15.50143        -0.028781      0.003131     -0.003709
      1.62503      3.31094      5.13691        -0.018407      0.001327      0.007977
      1.55873      3.15649     12.06394        -0.019851     -0.049299     -0.002320
      1.62497      3.31679     18.95347        -0.017681      0.008079      0.008057
     -4.77583      8.23874      6.34983        -0.011109     -0.011438      0.011208
      0.16972      0.44750     12.97932         0.003074      0.077690     -0.057222
      0.00810      0.00731     20.14651        -0.000481     -0.002337     -0.004407
      0.01081      0.00541      2.88380        -0.002513     -0.003087     -0.004251
      0.26116      0.69847     11.39791         0.042831      0.170009     -0.005820
      4.77085      8.26940     16.70400        -0.003794     -0.005765      0.022991
      4.43984      7.53187      9.64362         0.070817      0.190768      0.034598
 -----------------------------------------------------------------------------------
    total drift:                               -0.002070     -0.003834     -0.006112


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.48498807 eV

  energy  without entropy=     -941.48498807  energy(sigma->0) =     -941.48498807
 
 d Force = 0.8216496E-02[ 0.789E-02, 0.855E-02]  d Energy = 0.8225515E-02-0.902E-05
 d Force =-0.2583175E+00[-0.266E+00,-0.251E+00]  d Ewald  =-0.2583054E+00-0.120E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.82821     -4.56873     -0.35432
     -4.56873    -51.53517     -0.84643
     -0.35432     -0.84643    -49.34312
  FORCES: max atom, RMS     0.206408    0.035985
  FORCE total and by dimension    0.414995    0.190768
  Stress total and by dimension   86.707793   51.535171
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.831E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0556
 eigenvalue spectrum of G is  0.2071  1.9040


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61467.09 KBytes
  max/ min on nodes  :       5756.54       4786.67

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.54: real time   11.60


----------------------------------------- Iteration   47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2288634E-02  (-0.1027838E-01)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768097 magnetization 

 Broyden mixing:
  rms(total) = 0.10999E-01    rms(broyden)= 0.10969E-01
  rms(prec ) = 0.11141E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.02104550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82250224
  PAW double counting   =    101756.04906379  -101752.39223046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95613925
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48727635 eV

  energy without entropy =     -941.48727635  energy(sigma->0) =     -941.48727635


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2396389E-03  (-0.2880540E-03)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768388 magnetization 

 Broyden mixing:
  rms(total) = 0.41440E-02    rms(broyden)= 0.41346E-02
  rms(prec ) = 0.43727E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0701
  1.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.03475310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82329938
  PAW double counting   =    101756.19553025  -101752.53814009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.94402526
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48751599 eV

  energy without entropy =     -941.48751599  energy(sigma->0) =     -941.48751599


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4618
 total energy-change (2. order) : 0.3628075E-04  (-0.9278267E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768282 magnetization 

 Broyden mixing:
  rms(total) = 0.23039E-02    rms(broyden)= 0.23026E-02
  rms(prec ) = 0.24489E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5866
  0.9957  2.1776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.04123240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82368200
  PAW double counting   =    101756.18864213  -101752.53094253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93820173
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48747971 eV

  energy without entropy =     -941.48747971  energy(sigma->0) =     -941.48747971


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4063
 total energy-change (2. order) : 0.8663221E-05  (-0.7166235E-05)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768102 magnetization 

 Broyden mixing:
  rms(total) = 0.66001E-03    rms(broyden)= 0.65879E-03
  rms(prec ) = 0.71197E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4321
  2.1457  1.0754  1.0754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.04591721
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82392630
  PAW double counting   =    101756.15129476  -101752.49332270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93402502
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48747105 eV

  energy without entropy =     -941.48747105  energy(sigma->0) =     -941.48747105


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4262
 total energy-change (2. order) : 0.1624780E-05  (-0.7291478E-06)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768104 magnetization 

 Broyden mixing:
  rms(total) = 0.29403E-03    rms(broyden)= 0.29373E-03
  rms(prec ) = 0.31395E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3962
  2.4017  0.9792  1.1019  1.1019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.04568885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82390657
  PAW double counting   =    101756.12911580  -101752.47119792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93417784
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48746942 eV

  energy without entropy =     -941.48746942  energy(sigma->0) =     -941.48746942


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   47(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2462
 total energy-change (2. order) : 0.4073081E-07  (-0.8188520E-07)
 number of electron     864.0000012 magnetization 
 augmentation part      122.8768104 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49556.05782766
  -Hartree energ DENC   =    -17301.04584400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82391982
  PAW double counting   =    101756.11506699  -101752.45716220
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93402281
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.48746938 eV

  energy without entropy =     -941.48746938  energy(sigma->0) =     -941.48746938


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2403       2 -71.5785       3 -71.5858       4 -71.3428       5 -71.8207
       6 -71.2533       7 -71.2272       8 -71.5580       9 -71.6401      10 -71.3670
      11 -71.7274      12 -71.2546      13 -71.2426      14 -71.5022      15 -71.6266
      16 -71.3158      17 -71.8107      18 -71.2511      19 -71.2975      20 -71.8208
      21 -71.3338      22 -71.2176      23 -71.6253      24 -71.4592      25 -71.3279
      26 -71.7534      27 -71.3258      28 -71.2064      29 -71.6800      30 -71.4766
      31 -71.2873      32 -71.9778      33 -71.3510      34 -71.2161      35 -71.6520
      36 -71.4724      37 -71.4529      38 -71.8135      39 -71.7798      40 -71.5702
      41 -72.0597      42 -71.5221      43 -71.4575      44 -71.7325      45 -71.7978
      46 -71.5738      47 -72.0103      48 -71.5277      49 -71.4633      50 -71.8146
      51 -71.7575      52 -71.5381      53 -72.1250      54 -71.5211      55 -71.4350
      56 -71.8024      57 -71.7193      58 -71.5207      59 -72.1730      60 -71.5027
      61 -71.4234      62 -71.7933      63 -71.7323      64 -71.5351      65 -72.0851
      66 -71.5016      67 -71.4336      68 -71.7167      69 -71.7476      70 -71.5323
      71 -72.1263      72 -71.5063      73 -70.9063      74 -71.1946      75 -71.1774
      76 -71.0174      77 -74.4562      78 -70.9683      79 -44.3201      80 -44.8751
      81 -44.5055      82 -44.4254      83 -45.2081      84 -44.3917      85 -44.3154
      86 -44.6044      87 -44.5688      88 -44.4335      89 -45.0133      90 -44.3769
      91 -44.3091      92 -44.6829      93 -44.5834      94 -44.4290      95 -45.1074
      96 -44.3716      97 -44.8775      98 -45.0277      99 -44.6532     100 -44.6875
     101 -45.0254     102 -44.5700     103 -44.6938     104 -45.1254     105 -44.7980
     106 -44.5853     107 -45.0049     108 -44.7317     109 -86.2733     110 -86.6357
     111 -86.5645     112 -86.3612     113 -86.9036     114 -86.3381     115 -86.2657
     116 -86.6419     117 -86.5862     118 -86.3802     119 -86.8327     120 -86.3366
     121 -86.2731     122 -86.5930     123 -86.5914     124 -86.3668     125 -86.9260
     126 -86.3430     127 -35.7333     128 -38.0931     129 -35.6792     130 -35.6347
     131 -37.7469     132 -35.8694     133 -35.9997
 
 
 
 E-fermi :   2.2810     XC(G=0): -10.0044     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3285      2.00000
      2     -36.2552      2.00000
      3     -36.2326      2.00000
      4     -36.1597      2.00000
      5     -36.1518      2.00000
      6     -36.1426      2.00000
      7     -36.1267      2.00000
      8     -35.9837      2.00000
      9     -35.9819      2.00000
     10     -35.9103      2.00000
     11     -35.8505      2.00000
     12     -35.8198      2.00000
     13     -35.8088      2.00000
     14     -35.7991      2.00000
     15     -35.7649      2.00000
     16     -35.7346      2.00000
     17     -35.7082      2.00000
     18     -35.7045      2.00000
     19     -35.6959      2.00000
     20     -35.6887      2.00000
     21     -35.6394      2.00000
     22     -35.5565      2.00000
     23     -35.5514      2.00000
     24     -35.5490      2.00000
     25     -35.5159      2.00000
     26     -35.5020      2.00000
     27     -35.4968      2.00000
     28     -35.4436      2.00000
     29     -35.4393      2.00000
     30     -35.4338      2.00000
     31     -19.1840      2.00000
     32     -18.6450      2.00000
     33     -18.5631      2.00000
     34     -18.4961      2.00000
     35     -18.3597      2.00000
     36     -18.3368      2.00000
     37     -18.3147      2.00000
     38     -18.2739      2.00000
     39     -18.2326      2.00000
     40     -18.2143      2.00000
     41     -18.1036      2.00000
     42     -18.0744      2.00000
     43     -18.0482      2.00000
     44     -18.0358      2.00000
     45     -18.0142      2.00000
     46     -18.0119      2.00000
     47     -17.9664      2.00000
     48     -17.8879      2.00000
     49     -17.8824      2.00000
     50     -17.6800      2.00000
     51     -17.5932      2.00000
     52     -17.5313      2.00000
     53     -17.5066      2.00000
     54     -17.4933      2.00000
     55     -17.4411      2.00000
     56     -17.4212      2.00000
     57     -17.3858      2.00000
     58     -17.3678      2.00000
     59     -17.3595      2.00000
     60     -17.3457      2.00000
     61     -17.3033      2.00000
     62     -17.2976      2.00000
     63     -17.2878      2.00000
     64     -17.2726      2.00000
     65     -17.2529      2.00000
     66     -17.2250      2.00000
     67     -17.2001      2.00000
     68     -17.1965      2.00000
     69     -17.1888      2.00000
     70     -17.1622      2.00000
     71     -17.1526      2.00000
     72     -17.1373      2.00000
     73     -17.1200      2.00000
     74     -17.1159      2.00000
     75     -17.0824      2.00000
     76     -17.0719      2.00000
     77     -17.0670      2.00000
     78     -17.0619      2.00000
     79     -17.0510      2.00000
     80     -17.0462      2.00000
     81     -17.0317      2.00000
     82     -17.0292      2.00000
     83     -17.0199      2.00000
     84     -17.0004      2.00000
     85     -16.9836      2.00000
     86     -16.9705      2.00000
     87     -16.9679      2.00000
     88     -16.9478      2.00000
     89     -16.9467      2.00000
     90     -16.9430      2.00000
     91     -16.9355      2.00000
     92     -16.9167      2.00000
     93     -16.9072      2.00000
     94     -16.8975      2.00000
     95     -16.8776      2.00000
     96     -16.8681      2.00000
     97     -16.8652      2.00000
     98     -16.8549      2.00000
     99     -16.8522      2.00000
    100     -16.8433      2.00000
    101     -16.8291      2.00000
    102     -16.8226      2.00000
    103     -16.8156      2.00000
    104     -16.8026      2.00000
    105     -16.7909      2.00000
    106     -16.7796      2.00000
    107     -16.7666      2.00000
    108     -16.7648      2.00000
    109     -16.7588      2.00000
    110     -16.7517      2.00000
    111     -16.7324      2.00000
    112     -16.7227      2.00000
    113     -16.7018      2.00000
    114     -16.6952      2.00000
    115     -16.6928      2.00000
    116     -16.6836      2.00000
    117     -16.6787      2.00000
    118     -16.6750      2.00000
    119     -16.6617      2.00000
    120     -16.6602      2.00000
    121     -16.6398      2.00000
    122     -16.6291      2.00000
    123     -16.6017      2.00000
    124     -16.5989      2.00000
    125     -16.5840      2.00000
    126     -16.5767      2.00000
    127     -16.5650      2.00000
    128     -16.5623      2.00000
    129     -16.5494      2.00000
    130     -16.5450      2.00000
    131     -16.5400      2.00000
    132     -16.4783      2.00000
    133     -16.4715      2.00000
    134     -16.4512      2.00000
    135     -16.4308      2.00000
    136     -16.4280      2.00000
    137     -16.4052      2.00000
    138     -16.3526      2.00000
    139     -16.3468      2.00000
    140     -15.7538      2.00000
    141     -15.6867      2.00000
    142     -15.6761      2.00000
    143     -15.6546      2.00000
    144     -15.5660      2.00000
    145     -15.5085      2.00000
    146     -15.4738      2.00000
    147     -15.4483      2.00000
    148     -15.4209      2.00000
    149     -15.4007      2.00000
    150     -15.3882      2.00000
    151     -15.3684      2.00000
    152     -15.3655      2.00000
    153     -15.3592      2.00000
    154     -15.3452      2.00000
    155     -15.3099      2.00000
    156     -15.2909      2.00000
    157     -15.2789      2.00000
    158     -15.2445      2.00000
    159     -15.2338      2.00000
    160     -15.2015      2.00000
    161     -15.1946      2.00000
    162     -15.1866      2.00000
    163     -15.1794      2.00000
    164     -15.1744      2.00000
    165     -15.1666      2.00000
    166     -15.1557      2.00000
    167     -15.1443      2.00000
    168     -15.1313      2.00000
    169     -15.1237      2.00000
    170     -15.0951      2.00000
    171     -15.0903      2.00000
    172     -15.0683      2.00000
    173     -15.0609      2.00000
    174     -15.0593      2.00000
    175     -15.0210      2.00000
    176     -14.9888      2.00000
    177     -14.9732      2.00000
    178     -14.9705      2.00000
    179     -14.9573      2.00000
    180     -14.9527      2.00000
    181     -14.9397      2.00000
    182     -14.9345      2.00000
    183     -14.9334      2.00000
    184     -14.9318      2.00000
    185     -14.8953      2.00000
    186     -14.8575      2.00000
    187     -14.8543      2.00000
    188     -14.8394      2.00000
    189     -14.8348      2.00000
    190     -14.8277      2.00000
    191     -14.7672      2.00000
    192     -14.7634      2.00000
    193     -14.7586      2.00000
    194     -14.7451      2.00000
    195     -14.7256      2.00000
    196     -14.5804      2.00000
    197     -14.5371      2.00000
    198     -14.4555      2.00000
    199      -6.9302      2.00000
    200      -5.5133      2.00000
    201      -5.2679      2.00000
    202      -5.2050      2.00000
    203      -5.1653      2.00000
    204      -5.1131      2.00000
    205      -4.9910      2.00000
    206      -4.9587      2.00000
    207      -4.9426      2.00000
    208      -4.9249      2.00000
    209      -4.9128      2.00000
    210      -4.8158      2.00000
    211      -4.7388      2.00000
    212      -4.7319      2.00000
    213      -4.6791      2.00000
    214      -4.6694      2.00000
    215      -4.6462      2.00000
    216      -4.5927      2.00000
    217      -4.5887      2.00000
    218      -3.6479      2.00000
    219      -3.3452      2.00000
    220      -3.3184      2.00000
    221      -3.2344      2.00000
    222      -3.1599      2.00000
    223      -3.0899      2.00000
    224      -3.0836      2.00000
    225      -3.0677      2.00000
    226      -3.0616      2.00000
    227      -3.0341      2.00000
    228      -3.0006      2.00000
    229      -2.9501      2.00000
    230      -2.9352      2.00000
    231      -2.9104      2.00000
    232      -2.8880      2.00000
    233      -2.8542      2.00000
    234      -2.8489      2.00000
    235      -2.8365      2.00000
    236      -2.8322      2.00000
    237      -2.8186      2.00000
    238      -2.8070      2.00000
    239      -2.7900      2.00000
    240      -2.7816      2.00000
    241      -2.7597      2.00000
    242      -2.7502      2.00000
    243      -2.7288      2.00000
    244      -2.7181      2.00000
    245      -2.6725      2.00000
    246      -2.6628      2.00000
    247      -2.6562      2.00000
    248      -2.6333      2.00000
    249      -2.6282      2.00000
    250      -2.6119      2.00000
    251      -2.6036      2.00000
    252      -2.5727      2.00000
    253      -2.5615      2.00000
    254      -2.5327      2.00000
    255      -2.5301      2.00000
    256      -2.5212      2.00000
    257      -2.4741      2.00000
    258      -2.4625      2.00000
    259      -2.4497      2.00000
    260      -2.4424      2.00000
    261      -2.3694      2.00000
    262      -2.3576      2.00000
    263      -2.3519      2.00000
    264      -2.3482      2.00000
    265      -2.3340      2.00000
    266      -2.3086      2.00000
    267      -2.2946      2.00000
    268      -2.2848      2.00000
    269      -2.2751      2.00000
    270      -2.2044      2.00000
    271      -2.1978      2.00000
    272      -2.1918      2.00000
    273      -2.1681      2.00000
    274      -2.1663      2.00000
    275      -2.1216      2.00000
    276      -1.9704      2.00000
    277      -1.7158      2.00000
    278      -1.6554      2.00000
    279      -1.3421      2.00000
    280      -1.2650      2.00000
    281      -1.1032      2.00000
    282      -1.0819      2.00000
    283      -1.0358      2.00000
    284      -1.0074      2.00000
    285      -0.9265      2.00000
    286      -0.9005      2.00000
    287      -0.8789      2.00000
    288      -0.8540      2.00000
    289      -0.8402      2.00000
    290      -0.8173      2.00000
    291      -0.7584      2.00000
    292      -0.7536      2.00000
    293      -0.7296      2.00000
    294      -0.7030      2.00000
    295      -0.6822      2.00000
    296      -0.6654      2.00000
    297      -0.6392      2.00000
    298      -0.6229      2.00000
    299      -0.6030      2.00000
    300      -0.5897      2.00000
    301      -0.5861      2.00000
    302      -0.5720      2.00000
    303      -0.5355      2.00000
    304      -0.5253      2.00000
    305      -0.5182      2.00000
    306      -0.5081      2.00000
    307      -0.4497      2.00000
    308      -0.4365      2.00000
    309      -0.4180      2.00000
    310      -0.4107      2.00000
    311      -0.4077      2.00000
    312      -0.3991      2.00000
    313      -0.3967      2.00000
    314      -0.3778      2.00000
    315      -0.3632      2.00000
    316      -0.3502      2.00000
    317      -0.3073      2.00000
    318      -0.2929      2.00000
    319      -0.2819      2.00000
    320      -0.2750      2.00000
    321      -0.2499      2.00000
    322      -0.2402      2.00000
    323      -0.2363      2.00000
    324      -0.2319      2.00000
    325      -0.1796      2.00000
    326      -0.1765      2.00000
    327      -0.1482      2.00000
    328      -0.1259      2.00000
    329      -0.1097      2.00000
    330      -0.0988      2.00000
    331      -0.0957      2.00000
    332      -0.0853      2.00000
    333      -0.0694      2.00000
    334      -0.0649      2.00000
    335      -0.0369      2.00000
    336       0.0020      2.00000
    337       0.0061      2.00000
    338       0.0232      2.00000
    339       0.0845      2.00000
    340       0.1059      2.00000
    341       0.1210      2.00000
    342       0.1256      2.00000
    343       0.1419      2.00000
    344       0.1581      2.00000
    345       0.1898      2.00000
    346       0.2096      2.00000
    347       0.2216      2.00000
    348       0.2363      2.00000
    349       0.2586      2.00000
    350       0.2646      2.00000
    351       0.2810      2.00000
    352       0.2880      2.00000
    353       0.3020      2.00000
    354       0.3168      2.00000
    355       0.3700      2.00000
    356       0.3706      2.00000
    357       0.4005      2.00000
    358       0.4062      2.00000
    359       0.4228      2.00000
    360       0.4314      2.00000
    361       0.4445      2.00000
    362       0.4500      2.00000
    363       0.5209      2.00000
    364       0.5231      2.00000
    365       0.5676      2.00000
    366       0.6466      2.00000
    367       0.6498      2.00000
    368       0.7690      2.00000
    369       0.7793      2.00000
    370       0.8537      2.00000
    371       0.8928      2.00000
    372       0.8986      2.00000
    373       0.9396      2.00000
    374       0.9736      2.00000
    375       0.9956      2.00000
    376       1.0138      2.00000
    377       1.0389      2.00000
    378       1.0443      2.00000
    379       1.0655      2.00000
    380       1.0889      2.00000
    381       1.1061      2.00000
    382       1.1213      2.00000
    383       1.1327      2.00000
    384       1.1549      2.00000
    385       1.1658      2.00000
    386       1.1680      2.00000
    387       1.2039      2.00000
    388       1.2205      2.00000
    389       1.2394      2.00000
    390       1.2463      2.00000
    391       1.2541      2.00000
    392       1.2711      2.00000
    393       1.2856      2.00000
    394       1.2913      2.00000
    395       1.3289      2.00000
    396       1.3474      2.00000
    397       1.3665      2.00000
    398       1.3967      2.00000
    399       1.4268      2.00000
    400       1.4378      2.00000
    401       1.4433      2.00000
    402       1.4591      2.00000
    403       1.4676      2.00000
    404       1.4731      2.00000
    405       1.4787      2.00000
    406       1.4972      2.00000
    407       1.5062      2.00000
    408       1.5413      2.00000
    409       1.5589      2.00000
    410       1.5691      2.00000
    411       1.5740      2.00000
    412       1.5875      2.00000
    413       1.5994      2.00000
    414       1.6034      2.00000
    415       1.6488      2.00000
    416       1.6529      2.00000
    417       1.6616      2.00000
    418       1.6909      2.00000
    419       1.7110      2.00000
    420       1.7393      2.00000
    421       1.7514      2.00000
    422       1.7773      2.00000
    423       1.7963      2.00000
    424       1.8191      2.00000
    425       1.8268      2.00000
    426       1.8774      2.00000
    427       1.9099      2.00000
    428       1.9126      2.00000
    429       1.9208      2.00000
    430       1.9885      2.00000
    431       1.9910      2.00000
    432       2.0071      2.00000
    433       6.8010      0.00000
    434       7.5811      0.00000
    435       7.7282      0.00000
    436       8.0770      0.00000
    437       8.1406      0.00000
    438       8.1704      0.00000
    439       8.2113      0.00000
    440       8.4250      0.00000
    441       8.4568      0.00000
    442       8.4717      0.00000
    443       8.5380      0.00000
    444       8.5465      0.00000
    445       8.5506      0.00000
    446       8.5743      0.00000
    447       8.5855      0.00000
    448       8.6098      0.00000
    449       8.6464      0.00000
    450       8.6765      0.00000
    451       8.7094      0.00000
    452       8.7373      0.00000
    453       8.7565      0.00000
    454       8.7671      0.00000
    455       8.8380      0.00000
    456       8.8497      0.00000
    457       8.8654      0.00000
    458       8.8983      0.00000
    459       8.9160      0.00000
    460       8.9340      0.00000
    461       8.9385      0.00000
    462       8.9501      0.00000
    463       8.9547      0.00000
    464       8.9722      0.00000
    465       8.9923      0.00000
    466       9.0075      0.00000
    467       9.0273      0.00000
    468       9.0587      0.00000
    469       9.0911      0.00000
    470       9.1345      0.00000
    471       9.1504      0.00000
    472       9.1591      0.00000
    473       9.1752      0.00000
    474       9.2005      0.00000
    475       9.2146      0.00000
    476       9.2310      0.00000
    477       9.2551      0.00000
    478       9.2720      0.00000
    479       9.2796      0.00000
    480       9.2905      0.00000
    481       9.3009      0.00000
    482       9.3112      0.00000
    483       9.3227      0.00000
    484       9.3353      0.00000
    485       9.3628      0.00000
    486       9.3749      0.00000
    487       9.4023      0.00000
    488       9.4400      0.00000
    489       9.4413      0.00000
    490       9.4520      0.00000
    491       9.4600      0.00000
    492       9.4775      0.00000
    493       9.4893      0.00000
    494       9.4970      0.00000
    495       9.5104      0.00000
    496       9.5217      0.00000
    497       9.5280      0.00000
    498       9.5463      0.00000
    499       9.5836      0.00000
    500       9.5942      0.00000
    501       9.5988      0.00000
    502       9.6263      0.00000
    503       9.6328      0.00000
    504       9.6457      0.00000
    505       9.6584      0.00000
    506       9.6725      0.00000
    507       9.6781      0.00000
    508       9.7003      0.00000
    509       9.7054      0.00000
    510       9.7330      0.00000
    511       9.7447      0.00000
    512       9.7547      0.00000
    513       9.7659      0.00000
    514       9.7678      0.00000
    515       9.7954      0.00000
    516       9.8043      0.00000
    517       9.8150      0.00000
    518       9.8349      0.00000
    519       9.8471      0.00000
    520       9.8562      0.00000
    521       9.8788      0.00000
    522       9.8909      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3285      2.00000
      2     -36.2552      2.00000
      3     -36.2326      2.00000
      4     -36.1597      2.00000
      5     -36.1518      2.00000
      6     -36.1426      2.00000
      7     -36.1267      2.00000
      8     -35.9837      2.00000
      9     -35.9819      2.00000
     10     -35.9103      2.00000
     11     -35.8505      2.00000
     12     -35.8198      2.00000
     13     -35.8088      2.00000
     14     -35.7991      2.00000
     15     -35.7649      2.00000
     16     -35.7346      2.00000
     17     -35.7082      2.00000
     18     -35.7045      2.00000
     19     -35.6959      2.00000
     20     -35.6887      2.00000
     21     -35.6394      2.00000
     22     -35.5565      2.00000
     23     -35.5514      2.00000
     24     -35.5490      2.00000
     25     -35.5159      2.00000
     26     -35.5020      2.00000
     27     -35.4967      2.00000
     28     -35.4436      2.00000
     29     -35.4393      2.00000
     30     -35.4338      2.00000
     31     -19.1945      2.00000
     32     -18.6716      2.00000
     33     -18.5259      2.00000
     34     -18.4621      2.00000
     35     -18.3872      2.00000
     36     -18.3346      2.00000
     37     -18.3183      2.00000
     38     -18.2692      2.00000
     39     -18.2294      2.00000
     40     -18.1913      2.00000
     41     -18.1195      2.00000
     42     -18.0963      2.00000
     43     -18.0581      2.00000
     44     -18.0358      2.00000
     45     -18.0089      2.00000
     46     -17.9978      2.00000
     47     -17.9750      2.00000
     48     -17.9077      2.00000
     49     -17.8557      2.00000
     50     -17.6373      2.00000
     51     -17.6243      2.00000
     52     -17.5359      2.00000
     53     -17.4873      2.00000
     54     -17.4765      2.00000
     55     -17.4584      2.00000
     56     -17.4389      2.00000
     57     -17.3896      2.00000
     58     -17.3691      2.00000
     59     -17.3328      2.00000
     60     -17.3277      2.00000
     61     -17.3221      2.00000
     62     -17.3014      2.00000
     63     -17.2856      2.00000
     64     -17.2554      2.00000
     65     -17.2378      2.00000
     66     -17.2201      2.00000
     67     -17.2051      2.00000
     68     -17.1897      2.00000
     69     -17.1884      2.00000
     70     -17.1727      2.00000
     71     -17.1637      2.00000
     72     -17.1523      2.00000
     73     -17.1243      2.00000
     74     -17.1035      2.00000
     75     -17.0957      2.00000
     76     -17.0873      2.00000
     77     -17.0758      2.00000
     78     -17.0612      2.00000
     79     -17.0589      2.00000
     80     -17.0419      2.00000
     81     -17.0334      2.00000
     82     -17.0186      2.00000
     83     -17.0182      2.00000
     84     -17.0070      2.00000
     85     -16.9854      2.00000
     86     -16.9781      2.00000
     87     -16.9749      2.00000
     88     -16.9575      2.00000
     89     -16.9515      2.00000
     90     -16.9377      2.00000
     91     -16.9321      2.00000
     92     -16.9211      2.00000
     93     -16.9113      2.00000
     94     -16.8900      2.00000
     95     -16.8871      2.00000
     96     -16.8776      2.00000
     97     -16.8677      2.00000
     98     -16.8545      2.00000
     99     -16.8514      2.00000
    100     -16.8405      2.00000
    101     -16.8223      2.00000
    102     -16.8153      2.00000
    103     -16.8108      2.00000
    104     -16.7983      2.00000
    105     -16.7867      2.00000
    106     -16.7786      2.00000
    107     -16.7671      2.00000
    108     -16.7650      2.00000
    109     -16.7502      2.00000
    110     -16.7418      2.00000
    111     -16.7385      2.00000
    112     -16.7235      2.00000
    113     -16.7151      2.00000
    114     -16.7062      2.00000
    115     -16.7002      2.00000
    116     -16.6970      2.00000
    117     -16.6862      2.00000
    118     -16.6763      2.00000
    119     -16.6609      2.00000
    120     -16.6380      2.00000
    121     -16.6285      2.00000
    122     -16.6205      2.00000
    123     -16.6034      2.00000
    124     -16.5882      2.00000
    125     -16.5869      2.00000
    126     -16.5809      2.00000
    127     -16.5749      2.00000
    128     -16.5594      2.00000
    129     -16.5492      2.00000
    130     -16.5455      2.00000
    131     -16.5344      2.00000
    132     -16.4954      2.00000
    133     -16.4728      2.00000
    134     -16.4461      2.00000
    135     -16.4353      2.00000
    136     -16.4101      2.00000
    137     -16.3969      2.00000
    138     -16.3686      2.00000
    139     -16.3452      2.00000
    140     -15.7603      2.00000
    141     -15.6977      2.00000
    142     -15.6667      2.00000
    143     -15.6241      2.00000
    144     -15.5517      2.00000
    145     -15.5040      2.00000
    146     -15.4833      2.00000
    147     -15.4620      2.00000
    148     -15.4414      2.00000
    149     -15.4091      2.00000
    150     -15.3802      2.00000
    151     -15.3731      2.00000
    152     -15.3634      2.00000
    153     -15.3501      2.00000
    154     -15.3337      2.00000
    155     -15.3073      2.00000
    156     -15.2963      2.00000
    157     -15.2854      2.00000
    158     -15.2454      2.00000
    159     -15.2284      2.00000
    160     -15.2165      2.00000
    161     -15.2090      2.00000
    162     -15.1949      2.00000
    163     -15.1869      2.00000
    164     -15.1776      2.00000
    165     -15.1744      2.00000
    166     -15.1640      2.00000
    167     -15.1461      2.00000
    168     -15.1367      2.00000
    169     -15.1164      2.00000
    170     -15.0938      2.00000
    171     -15.0752      2.00000
    172     -15.0738      2.00000
    173     -15.0521      2.00000
    174     -15.0435      2.00000
    175     -15.0346      2.00000
    176     -15.0156      2.00000
    177     -15.0058      2.00000
    178     -14.9854      2.00000
    179     -14.9773      2.00000
    180     -14.9586      2.00000
    181     -14.9327      2.00000
    182     -14.9208      2.00000
    183     -14.9158      2.00000
    184     -14.8966      2.00000
    185     -14.8857      2.00000
    186     -14.8682      2.00000
    187     -14.8558      2.00000
    188     -14.8452      2.00000
    189     -14.8257      2.00000
    190     -14.7960      2.00000
    191     -14.7725      2.00000
    192     -14.7649      2.00000
    193     -14.7529      2.00000
    194     -14.7292      2.00000
    195     -14.7135      2.00000
    196     -14.5691      2.00000
    197     -14.5260      2.00000
    198     -14.4591      2.00000
    199      -6.9308      2.00000
    200      -5.4328      2.00000
    201      -5.3146      2.00000
    202      -5.2245      2.00000
    203      -5.0977      2.00000
    204      -5.0713      2.00000
    205      -5.0040      2.00000
    206      -4.9771      2.00000
    207      -4.9609      2.00000
    208      -4.9300      2.00000
    209      -4.8824      2.00000
    210      -4.8020      2.00000
    211      -4.7931      2.00000
    212      -4.7499      2.00000
    213      -4.7020      2.00000
    214      -4.6781      2.00000
    215      -4.6616      2.00000
    216      -4.6041      2.00000
    217      -4.5371      2.00000
    218      -3.7767      2.00000
    219      -3.4314      2.00000
    220      -3.3960      2.00000
    221      -3.2738      2.00000
    222      -3.1966      2.00000
    223      -3.1401      2.00000
    224      -3.1122      2.00000
    225      -3.0978      2.00000
    226      -3.0782      2.00000
    227      -3.0537      2.00000
    228      -3.0140      2.00000
    229      -2.9842      2.00000
    230      -2.9636      2.00000
    231      -2.9578      2.00000
    232      -2.9325      2.00000
    233      -2.9298      2.00000
    234      -2.9038      2.00000
    235      -2.8611      2.00000
    236      -2.8126      2.00000
    237      -2.7897      2.00000
    238      -2.7793      2.00000
    239      -2.7741      2.00000
    240      -2.7582      2.00000
    241      -2.7357      2.00000
    242      -2.7292      2.00000
    243      -2.7210      2.00000
    244      -2.7014      2.00000
    245      -2.6855      2.00000
    246      -2.6703      2.00000
    247      -2.6554      2.00000
    248      -2.6341      2.00000
    249      -2.6283      2.00000
    250      -2.5904      2.00000
    251      -2.5894      2.00000
    252      -2.5755      2.00000
    253      -2.5639      2.00000
    254      -2.5383      2.00000
    255      -2.5146      2.00000
    256      -2.4933      2.00000
    257      -2.4821      2.00000
    258      -2.4524      2.00000
    259      -2.4449      2.00000
    260      -2.4014      2.00000
    261      -2.3826      2.00000
    262      -2.3712      2.00000
    263      -2.3436      2.00000
    264      -2.3346      2.00000
    265      -2.2832      2.00000
    266      -2.2685      2.00000
    267      -2.2426      2.00000
    268      -2.2198      2.00000
    269      -2.1991      2.00000
    270      -2.1874      2.00000
    271      -2.1741      2.00000
    272      -2.1443      2.00000
    273      -2.1187      2.00000
    274      -2.0880      2.00000
    275      -2.0463      2.00000
    276      -1.9667      2.00000
    277      -1.7284      2.00000
    278      -1.6497      2.00000
    279      -1.2034      2.00000
    280      -1.1356      2.00000
    281      -1.0818      2.00000
    282      -1.0655      2.00000
    283      -0.9835      2.00000
    284      -0.9790      2.00000
    285      -0.9522      2.00000
    286      -0.8614      2.00000
    287      -0.8432      2.00000
    288      -0.8285      2.00000
    289      -0.7951      2.00000
    290      -0.7789      2.00000
    291      -0.7531      2.00000
    292      -0.7373      2.00000
    293      -0.7244      2.00000
    294      -0.7067      2.00000
    295      -0.6926      2.00000
    296      -0.6741      2.00000
    297      -0.6564      2.00000
    298      -0.6422      2.00000
    299      -0.6130      2.00000
    300      -0.6077      2.00000
    301      -0.5966      2.00000
    302      -0.5630      2.00000
    303      -0.5503      2.00000
    304      -0.5408      2.00000
    305      -0.5078      2.00000
    306      -0.4908      2.00000
    307      -0.4680      2.00000
    308      -0.4596      2.00000
    309      -0.4399      2.00000
    310      -0.4247      2.00000
    311      -0.3947      2.00000
    312      -0.3712      2.00000
    313      -0.3640      2.00000
    314      -0.3586      2.00000
    315      -0.3455      2.00000
    316      -0.3329      2.00000
    317      -0.3046      2.00000
    318      -0.2998      2.00000
    319      -0.2907      2.00000
    320      -0.2837      2.00000
    321      -0.2596      2.00000
    322      -0.2359      2.00000
    323      -0.2264      2.00000
    324      -0.2237      2.00000
    325      -0.2137      2.00000
    326      -0.1970      2.00000
    327      -0.1760      2.00000
    328      -0.1541      2.00000
    329      -0.1487      2.00000
    330      -0.1294      2.00000
    331      -0.1184      2.00000
    332      -0.1108      2.00000
    333      -0.0735      2.00000
    334      -0.0629      2.00000
    335      -0.0467      2.00000
    336      -0.0074      2.00000
    337       0.0112      2.00000
    338       0.0150      2.00000
    339       0.0408      2.00000
    340       0.0459      2.00000
    341       0.0644      2.00000
    342       0.0868      2.00000
    343       0.0966      2.00000
    344       0.1197      2.00000
    345       0.1564      2.00000
    346       0.1731      2.00000
    347       0.2006      2.00000
    348       0.2201      2.00000
    349       0.2331      2.00000
    350       0.2417      2.00000
    351       0.2571      2.00000
    352       0.2813      2.00000
    353       0.3047      2.00000
    354       0.3340      2.00000
    355       0.3459      2.00000
    356       0.3761      2.00000
    357       0.4136      2.00000
    358       0.4248      2.00000
    359       0.4600      2.00000
    360       0.4737      2.00000
    361       0.4890      2.00000
    362       0.5302      2.00000
    363       0.5500      2.00000
    364       0.5643      2.00000
    365       0.6474      2.00000
    366       0.6797      2.00000
    367       0.6980      2.00000
    368       0.7184      2.00000
    369       0.7245      2.00000
    370       0.7909      2.00000
    371       0.8553      2.00000
    372       0.8860      2.00000
    373       0.9356      2.00000
    374       0.9635      2.00000
    375       0.9897      2.00000
    376       1.0258      2.00000
    377       1.0635      2.00000
    378       1.0838      2.00000
    379       1.1010      2.00000
    380       1.1091      2.00000
    381       1.1255      2.00000
    382       1.1473      2.00000
    383       1.1548      2.00000
    384       1.1634      2.00000
    385       1.2089      2.00000
    386       1.2218      2.00000
    387       1.2321      2.00000
    388       1.2503      2.00000
    389       1.2535      2.00000
    390       1.2607      2.00000
    391       1.2852      2.00000
    392       1.2890      2.00000
    393       1.3027      2.00000
    394       1.3159      2.00000
    395       1.3354      2.00000
    396       1.3526      2.00000
    397       1.3666      2.00000
    398       1.3913      2.00000
    399       1.3989      2.00000
    400       1.4168      2.00000
    401       1.4270      2.00000
    402       1.4410      2.00000
    403       1.4551      2.00000
    404       1.4708      2.00000
    405       1.4755      2.00000
    406       1.4891      2.00000
    407       1.4918      2.00000
    408       1.5102      2.00000
    409       1.5145      2.00000
    410       1.5402      2.00000
    411       1.5548      2.00000
    412       1.5697      2.00000
    413       1.5946      2.00000
    414       1.6020      2.00000
    415       1.6173      2.00000
    416       1.6251      2.00000
    417       1.6415      2.00000
    418       1.6534      2.00000
    419       1.6914      2.00000
    420       1.7059      2.00000
    421       1.7178      2.00000
    422       1.7395      2.00000
    423       1.7654      2.00000
    424       1.7795      2.00000
    425       1.7924      2.00000
    426       1.8117      2.00000
    427       1.8351      2.00000
    428       1.8800      2.00000
    429       1.9319      2.00000
    430       1.9613      2.00000
    431       1.9933      2.00000
    432       2.0431      2.00000
    433       7.2184      0.00000
    434       7.9315      0.00000
    435       7.9830      0.00000
    436       8.0771      0.00000
    437       8.1014      0.00000
    438       8.1759      0.00000
    439       8.2445      0.00000
    440       8.3055      0.00000
    441       8.3754      0.00000
    442       8.4548      0.00000
    443       8.4723      0.00000
    444       8.5089      0.00000
    445       8.5468      0.00000
    446       8.5666      0.00000
    447       8.5924      0.00000
    448       8.6031      0.00000
    449       8.6468      0.00000
    450       8.6889      0.00000
    451       8.7029      0.00000
    452       8.7301      0.00000
    453       8.7597      0.00000
    454       8.7983      0.00000
    455       8.8172      0.00000
    456       8.8314      0.00000
    457       8.8605      0.00000
    458       8.8785      0.00000
    459       8.9053      0.00000
    460       8.9079      0.00000
    461       8.9368      0.00000
    462       8.9762      0.00000
    463       8.9972      0.00000
    464       9.0121      0.00000
    465       9.0227      0.00000
    466       9.0332      0.00000
    467       9.0801      0.00000
    468       9.0923      0.00000
    469       9.1104      0.00000
    470       9.1276      0.00000
    471       9.1487      0.00000
    472       9.1666      0.00000
    473       9.1847      0.00000
    474       9.1902      0.00000
    475       9.2022      0.00000
    476       9.2167      0.00000
    477       9.2250      0.00000
    478       9.2589      0.00000
    479       9.2617      0.00000
    480       9.2704      0.00000
    481       9.2916      0.00000
    482       9.3124      0.00000
    483       9.3183      0.00000
    484       9.3353      0.00000
    485       9.3632      0.00000
    486       9.3701      0.00000
    487       9.3863      0.00000
    488       9.4004      0.00000
    489       9.4048      0.00000
    490       9.4109      0.00000
    491       9.4174      0.00000
    492       9.4411      0.00000
    493       9.4604      0.00000
    494       9.4690      0.00000
    495       9.4890      0.00000
    496       9.5173      0.00000
    497       9.5240      0.00000
    498       9.5410      0.00000
    499       9.5475      0.00000
    500       9.5633      0.00000
    501       9.5736      0.00000
    502       9.5948      0.00000
    503       9.6039      0.00000
    504       9.6109      0.00000
    505       9.6158      0.00000
    506       9.6468      0.00000
    507       9.6508      0.00000
    508       9.6721      0.00000
    509       9.6807      0.00000
    510       9.6896      0.00000
    511       9.6932      0.00000
    512       9.7093      0.00000
    513       9.7223      0.00000
    514       9.7274      0.00000
    515       9.7670      0.00000
    516       9.7778      0.00000
    517       9.8031      0.00000
    518       9.8159      0.00000
    519       9.8259      0.00000
    520       9.8349      0.00000
    521       9.8477      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3285      2.00000
      2     -36.2552      2.00000
      3     -36.2326      2.00000
      4     -36.1597      2.00000
      5     -36.1518      2.00000
      6     -36.1426      2.00000
      7     -36.1267      2.00000
      8     -35.9837      2.00000
      9     -35.9819      2.00000
     10     -35.9103      2.00000
     11     -35.8505      2.00000
     12     -35.8198      2.00000
     13     -35.8088      2.00000
     14     -35.7991      2.00000
     15     -35.7649      2.00000
     16     -35.7346      2.00000
     17     -35.7082      2.00000
     18     -35.7045      2.00000
     19     -35.6959      2.00000
     20     -35.6887      2.00000
     21     -35.6394      2.00000
     22     -35.5565      2.00000
     23     -35.5514      2.00000
     24     -35.5490      2.00000
     25     -35.5159      2.00000
     26     -35.5020      2.00000
     27     -35.4967      2.00000
     28     -35.4436      2.00000
     29     -35.4393      2.00000
     30     -35.4338      2.00000
     31     -19.1934      2.00000
     32     -18.6640      2.00000
     33     -18.5566      2.00000
     34     -18.4426      2.00000
     35     -18.3750      2.00000
     36     -18.3412      2.00000
     37     -18.3351      2.00000
     38     -18.2544      2.00000
     39     -18.2302      2.00000
     40     -18.1934      2.00000
     41     -18.1269      2.00000
     42     -18.0963      2.00000
     43     -18.0490      2.00000
     44     -18.0297      2.00000
     45     -18.0105      2.00000
     46     -17.9944      2.00000
     47     -17.9783      2.00000
     48     -17.9191      2.00000
     49     -17.8507      2.00000
     50     -17.6254      2.00000
     51     -17.6158      2.00000
     52     -17.5512      2.00000
     53     -17.4838      2.00000
     54     -17.4681      2.00000
     55     -17.4457      2.00000
     56     -17.4351      2.00000
     57     -17.3954      2.00000
     58     -17.3875      2.00000
     59     -17.3466      2.00000
     60     -17.3276      2.00000
     61     -17.3182      2.00000
     62     -17.3085      2.00000
     63     -17.2690      2.00000
     64     -17.2548      2.00000
     65     -17.2460      2.00000
     66     -17.2231      2.00000
     67     -17.2059      2.00000
     68     -17.1989      2.00000
     69     -17.1909      2.00000
     70     -17.1822      2.00000
     71     -17.1687      2.00000
     72     -17.1333      2.00000
     73     -17.1170      2.00000
     74     -17.0991      2.00000
     75     -17.0914      2.00000
     76     -17.0786      2.00000
     77     -17.0744      2.00000
     78     -17.0666      2.00000
     79     -17.0565      2.00000
     80     -17.0490      2.00000
     81     -17.0369      2.00000
     82     -17.0202      2.00000
     83     -17.0092      2.00000
     84     -17.0058      2.00000
     85     -16.9889      2.00000
     86     -16.9808      2.00000
     87     -16.9755      2.00000
     88     -16.9676      2.00000
     89     -16.9534      2.00000
     90     -16.9517      2.00000
     91     -16.9358      2.00000
     92     -16.9253      2.00000
     93     -16.8995      2.00000
     94     -16.8831      2.00000
     95     -16.8799      2.00000
     96     -16.8760      2.00000
     97     -16.8648      2.00000
     98     -16.8554      2.00000
     99     -16.8441      2.00000
    100     -16.8350      2.00000
    101     -16.8255      2.00000
    102     -16.8149      2.00000
    103     -16.8029      2.00000
    104     -16.7995      2.00000
    105     -16.7886      2.00000
    106     -16.7829      2.00000
    107     -16.7773      2.00000
    108     -16.7617      2.00000
    109     -16.7564      2.00000
    110     -16.7506      2.00000
    111     -16.7421      2.00000
    112     -16.7329      2.00000
    113     -16.7114      2.00000
    114     -16.7038      2.00000
    115     -16.7017      2.00000
    116     -16.6974      2.00000
    117     -16.6850      2.00000
    118     -16.6668      2.00000
    119     -16.6593      2.00000
    120     -16.6362      2.00000
    121     -16.6268      2.00000
    122     -16.6205      2.00000
    123     -16.6029      2.00000
    124     -16.5910      2.00000
    125     -16.5834      2.00000
    126     -16.5787      2.00000
    127     -16.5729      2.00000
    128     -16.5583      2.00000
    129     -16.5509      2.00000
    130     -16.5448      2.00000
    131     -16.5322      2.00000
    132     -16.4959      2.00000
    133     -16.4738      2.00000
    134     -16.4489      2.00000
    135     -16.4363      2.00000
    136     -16.4065      2.00000
    137     -16.3967      2.00000
    138     -16.3726      2.00000
    139     -16.3425      2.00000
    140     -15.7436      2.00000
    141     -15.6982      2.00000
    142     -15.6523      2.00000
    143     -15.6338      2.00000
    144     -15.5545      2.00000
    145     -15.5089      2.00000
    146     -15.5025      2.00000
    147     -15.4607      2.00000
    148     -15.4259      2.00000
    149     -15.4078      2.00000
    150     -15.3886      2.00000
    151     -15.3799      2.00000
    152     -15.3672      2.00000
    153     -15.3495      2.00000
    154     -15.3296      2.00000
    155     -15.3188      2.00000
    156     -15.2931      2.00000
    157     -15.2783      2.00000
    158     -15.2470      2.00000
    159     -15.2363      2.00000
    160     -15.2180      2.00000
    161     -15.1994      2.00000
    162     -15.1931      2.00000
    163     -15.1825      2.00000
    164     -15.1798      2.00000
    165     -15.1736      2.00000
    166     -15.1605      2.00000
    167     -15.1517      2.00000
    168     -15.1369      2.00000
    169     -15.1118      2.00000
    170     -15.0997      2.00000
    171     -15.0861      2.00000
    172     -15.0695      2.00000
    173     -15.0528      2.00000
    174     -15.0446      2.00000
    175     -15.0302      2.00000
    176     -15.0074      2.00000
    177     -14.9989      2.00000
    178     -14.9887      2.00000
    179     -14.9749      2.00000
    180     -14.9567      2.00000
    181     -14.9358      2.00000
    182     -14.9237      2.00000
    183     -14.9109      2.00000
    184     -14.8984      2.00000
    185     -14.8924      2.00000
    186     -14.8664      2.00000
    187     -14.8556      2.00000
    188     -14.8418      2.00000
    189     -14.8317      2.00000
    190     -14.7909      2.00000
    191     -14.7698      2.00000
    192     -14.7628      2.00000
    193     -14.7604      2.00000
    194     -14.7288      2.00000
    195     -14.7133      2.00000
    196     -14.5698      2.00000
    197     -14.5257      2.00000
    198     -14.4590      2.00000
    199      -6.9305      2.00000
    200      -5.4094      2.00000
    201      -5.3014      2.00000
    202      -5.2713      2.00000
    203      -5.1050      2.00000
    204      -5.0641      2.00000
    205      -5.0072      2.00000
    206      -4.9637      2.00000
    207      -4.9523      2.00000
    208      -4.9366      2.00000
    209      -4.8846      2.00000
    210      -4.8013      2.00000
    211      -4.7923      2.00000
    212      -4.7481      2.00000
    213      -4.6988      2.00000
    214      -4.6764      2.00000
    215      -4.6644      2.00000
    216      -4.6069      2.00000
    217      -4.5375      2.00000
    218      -3.7020      2.00000
    219      -3.4987      2.00000
    220      -3.3850      2.00000
    221      -3.2707      2.00000
    222      -3.2418      2.00000
    223      -3.1439      2.00000
    224      -3.1283      2.00000
    225      -3.0937      2.00000
    226      -3.0686      2.00000
    227      -3.0444      2.00000
    228      -3.0132      2.00000
    229      -2.9899      2.00000
    230      -2.9749      2.00000
    231      -2.9677      2.00000
    232      -2.9599      2.00000
    233      -2.9117      2.00000
    234      -2.8934      2.00000
    235      -2.8764      2.00000
    236      -2.8056      2.00000
    237      -2.7989      2.00000
    238      -2.7865      2.00000
    239      -2.7540      2.00000
    240      -2.7418      2.00000
    241      -2.7277      2.00000
    242      -2.7208      2.00000
    243      -2.7142      2.00000
    244      -2.7021      2.00000
    245      -2.6951      2.00000
    246      -2.6821      2.00000
    247      -2.6603      2.00000
    248      -2.6473      2.00000
    249      -2.6197      2.00000
    250      -2.6039      2.00000
    251      -2.5920      2.00000
    252      -2.5594      2.00000
    253      -2.5494      2.00000
    254      -2.5450      2.00000
    255      -2.5152      2.00000
    256      -2.4971      2.00000
    257      -2.4771      2.00000
    258      -2.4512      2.00000
    259      -2.4419      2.00000
    260      -2.3951      2.00000
    261      -2.3892      2.00000
    262      -2.3759      2.00000
    263      -2.3388      2.00000
    264      -2.3318      2.00000
    265      -2.2953      2.00000
    266      -2.2713      2.00000
    267      -2.2282      2.00000
    268      -2.2142      2.00000
    269      -2.1974      2.00000
    270      -2.1802      2.00000
    271      -2.1665      2.00000
    272      -2.1386      2.00000
    273      -2.1204      2.00000
    274      -2.0898      2.00000
    275      -2.0463      2.00000
    276      -1.9667      2.00000
    277      -1.7079      2.00000
    278      -1.6494      2.00000
    279      -1.1996      2.00000
    280      -1.1520      2.00000
    281      -1.0876      2.00000
    282      -1.0695      2.00000
    283      -0.9948      2.00000
    284      -0.9574      2.00000
    285      -0.9359      2.00000
    286      -0.8947      2.00000
    287      -0.8523      2.00000
    288      -0.8254      2.00000
    289      -0.7956      2.00000
    290      -0.7794      2.00000
    291      -0.7481      2.00000
    292      -0.7290      2.00000
    293      -0.7230      2.00000
    294      -0.7136      2.00000
    295      -0.6842      2.00000
    296      -0.6650      2.00000
    297      -0.6508      2.00000
    298      -0.6429      2.00000
    299      -0.6281      2.00000
    300      -0.6149      2.00000
    301      -0.5877      2.00000
    302      -0.5631      2.00000
    303      -0.5405      2.00000
    304      -0.5354      2.00000
    305      -0.5334      2.00000
    306      -0.4898      2.00000
    307      -0.4767      2.00000
    308      -0.4593      2.00000
    309      -0.4468      2.00000
    310      -0.4267      2.00000
    311      -0.3929      2.00000
    312      -0.3892      2.00000
    313      -0.3720      2.00000
    314      -0.3567      2.00000
    315      -0.3394      2.00000
    316      -0.3204      2.00000
    317      -0.3106      2.00000
    318      -0.2963      2.00000
    319      -0.2870      2.00000
    320      -0.2685      2.00000
    321      -0.2630      2.00000
    322      -0.2367      2.00000
    323      -0.2323      2.00000
    324      -0.2239      2.00000
    325      -0.2079      2.00000
    326      -0.2023      2.00000
    327      -0.1717      2.00000
    328      -0.1558      2.00000
    329      -0.1436      2.00000
    330      -0.1325      2.00000
    331      -0.1135      2.00000
    332      -0.0996      2.00000
    333      -0.0724      2.00000
    334      -0.0612      2.00000
    335      -0.0299      2.00000
    336      -0.0106      2.00000
    337      -0.0026      2.00000
    338       0.0132      2.00000
    339       0.0352      2.00000
    340       0.0498      2.00000
    341       0.0654      2.00000
    342       0.0746      2.00000
    343       0.0875      2.00000
    344       0.1372      2.00000
    345       0.1637      2.00000
    346       0.1690      2.00000
    347       0.1937      2.00000
    348       0.2141      2.00000
    349       0.2284      2.00000
    350       0.2516      2.00000
    351       0.2552      2.00000
    352       0.2821      2.00000
    353       0.3073      2.00000
    354       0.3337      2.00000
    355       0.3405      2.00000
    356       0.3852      2.00000
    357       0.4059      2.00000
    358       0.4271      2.00000
    359       0.4512      2.00000
    360       0.4803      2.00000
    361       0.4880      2.00000
    362       0.5182      2.00000
    363       0.5509      2.00000
    364       0.5650      2.00000
    365       0.6437      2.00000
    366       0.6794      2.00000
    367       0.6955      2.00000
    368       0.7209      2.00000
    369       0.7274      2.00000
    370       0.7897      2.00000
    371       0.8753      2.00000
    372       0.9110      2.00000
    373       0.9421      2.00000
    374       0.9627      2.00000
    375       1.0058      2.00000
    376       1.0280      2.00000
    377       1.0583      2.00000
    378       1.0800      2.00000
    379       1.0913      2.00000
    380       1.1026      2.00000
    381       1.1113      2.00000
    382       1.1411      2.00000
    383       1.1646      2.00000
    384       1.1880      2.00000
    385       1.1944      2.00000
    386       1.2059      2.00000
    387       1.2375      2.00000
    388       1.2410      2.00000
    389       1.2548      2.00000
    390       1.2606      2.00000
    391       1.2746      2.00000
    392       1.2928      2.00000
    393       1.3094      2.00000
    394       1.3311      2.00000
    395       1.3466      2.00000
    396       1.3497      2.00000
    397       1.3671      2.00000
    398       1.3828      2.00000
    399       1.4054      2.00000
    400       1.4185      2.00000
    401       1.4324      2.00000
    402       1.4404      2.00000
    403       1.4451      2.00000
    404       1.4607      2.00000
    405       1.4699      2.00000
    406       1.4877      2.00000
    407       1.4951      2.00000
    408       1.5010      2.00000
    409       1.5162      2.00000
    410       1.5249      2.00000
    411       1.5562      2.00000
    412       1.5769      2.00000
    413       1.5898      2.00000
    414       1.6096      2.00000
    415       1.6164      2.00000
    416       1.6213      2.00000
    417       1.6383      2.00000
    418       1.6696      2.00000
    419       1.6879      2.00000
    420       1.7098      2.00000
    421       1.7232      2.00000
    422       1.7402      2.00000
    423       1.7565      2.00000
    424       1.7838      2.00000
    425       1.8006      2.00000
    426       1.8122      2.00000
    427       1.8334      2.00000
    428       1.8795      2.00000
    429       1.9306      2.00000
    430       1.9622      2.00000
    431       1.9938      2.00000
    432       2.0417      2.00000
    433       7.2281      0.00000
    434       7.8715      0.00000
    435       7.9987      0.00000
    436       8.0888      0.00000
    437       8.1148      0.00000
    438       8.1402      0.00000
    439       8.2830      0.00000
    440       8.3001      0.00000
    441       8.3792      0.00000
    442       8.4575      0.00000
    443       8.4641      0.00000
    444       8.4936      0.00000
    445       8.5195      0.00000
    446       8.5727      0.00000
    447       8.6190      0.00000
    448       8.6226      0.00000
    449       8.6609      0.00000
    450       8.6863      0.00000
    451       8.7364      0.00000
    452       8.7483      0.00000
    453       8.7617      0.00000
    454       8.7882      0.00000
    455       8.8180      0.00000
    456       8.8380      0.00000
    457       8.8715      0.00000
    458       8.8873      0.00000
    459       8.9121      0.00000
    460       8.9259      0.00000
    461       8.9353      0.00000
    462       8.9603      0.00000
    463       8.9768      0.00000
    464       9.0135      0.00000
    465       9.0223      0.00000
    466       9.0331      0.00000
    467       9.0590      0.00000
    468       9.0931      0.00000
    469       9.1018      0.00000
    470       9.1329      0.00000
    471       9.1405      0.00000
    472       9.1511      0.00000
    473       9.1641      0.00000
    474       9.1842      0.00000
    475       9.1920      0.00000
    476       9.2095      0.00000
    477       9.2229      0.00000
    478       9.2355      0.00000
    479       9.2652      0.00000
    480       9.2768      0.00000
    481       9.2978      0.00000
    482       9.3085      0.00000
    483       9.3254      0.00000
    484       9.3457      0.00000
    485       9.3497      0.00000
    486       9.3567      0.00000
    487       9.3712      0.00000
    488       9.3808      0.00000
    489       9.4042      0.00000
    490       9.4207      0.00000
    491       9.4323      0.00000
    492       9.4424      0.00000
    493       9.4605      0.00000
    494       9.4843      0.00000
    495       9.5049      0.00000
    496       9.5223      0.00000
    497       9.5278      0.00000
    498       9.5372      0.00000
    499       9.5449      0.00000
    500       9.5569      0.00000
    501       9.5759      0.00000
    502       9.5882      0.00000
    503       9.5986      0.00000
    504       9.6078      0.00000
    505       9.6226      0.00000
    506       9.6351      0.00000
    507       9.6505      0.00000
    508       9.6639      0.00000
    509       9.6742      0.00000
    510       9.6884      0.00000
    511       9.6915      0.00000
    512       9.7180      0.00000
    513       9.7319      0.00000
    514       9.7427      0.00000
    515       9.7451      0.00000
    516       9.7689      0.00000
    517       9.8125      0.00000
    518       9.8186      0.00000
    519       9.8323      0.00000
    520       9.8414      0.00000
    521       9.8602      0.00000
    522       9.8697      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3285      2.00000
      2     -36.2552      2.00000
      3     -36.2326      2.00000
      4     -36.1597      2.00000
      5     -36.1518      2.00000
      6     -36.1426      2.00000
      7     -36.1267      2.00000
      8     -35.9837      2.00000
      9     -35.9819      2.00000
     10     -35.9103      2.00000
     11     -35.8505      2.00000
     12     -35.8198      2.00000
     13     -35.8088      2.00000
     14     -35.7991      2.00000
     15     -35.7649      2.00000
     16     -35.7346      2.00000
     17     -35.7082      2.00000
     18     -35.7045      2.00000
     19     -35.6959      2.00000
     20     -35.6887      2.00000
     21     -35.6394      2.00000
     22     -35.5565      2.00000
     23     -35.5514      2.00000
     24     -35.5490      2.00000
     25     -35.5159      2.00000
     26     -35.5020      2.00000
     27     -35.4967      2.00000
     28     -35.4436      2.00000
     29     -35.4393      2.00000
     30     -35.4338      2.00000
     31     -19.1909      2.00000
     32     -18.6563      2.00000
     33     -18.5650      2.00000
     34     -18.4457      2.00000
     35     -18.3915      2.00000
     36     -18.3443      2.00000
     37     -18.3006      2.00000
     38     -18.2763      2.00000
     39     -18.2160      2.00000
     40     -18.2065      2.00000
     41     -18.1303      2.00000
     42     -18.0948      2.00000
     43     -18.0374      2.00000
     44     -18.0323      2.00000
     45     -18.0159      2.00000
     46     -18.0033      2.00000
     47     -17.9797      2.00000
     48     -17.9142      2.00000
     49     -17.8509      2.00000
     50     -17.6491      2.00000
     51     -17.5877      2.00000
     52     -17.5099      2.00000
     53     -17.4806      2.00000
     54     -17.4778      2.00000
     55     -17.4552      2.00000
     56     -17.4480      2.00000
     57     -17.3927      2.00000
     58     -17.3750      2.00000
     59     -17.3497      2.00000
     60     -17.3301      2.00000
     61     -17.3243      2.00000
     62     -17.3067      2.00000
     63     -17.2895      2.00000
     64     -17.2506      2.00000
     65     -17.2314      2.00000
     66     -17.2165      2.00000
     67     -17.2068      2.00000
     68     -17.1965      2.00000
     69     -17.1876      2.00000
     70     -17.1723      2.00000
     71     -17.1664      2.00000
     72     -17.1552      2.00000
     73     -17.1294      2.00000
     74     -17.1215      2.00000
     75     -17.0999      2.00000
     76     -17.0895      2.00000
     77     -17.0694      2.00000
     78     -17.0582      2.00000
     79     -17.0537      2.00000
     80     -17.0380      2.00000
     81     -17.0289      2.00000
     82     -17.0180      2.00000
     83     -17.0124      2.00000
     84     -16.9919      2.00000
     85     -16.9862      2.00000
     86     -16.9759      2.00000
     87     -16.9721      2.00000
     88     -16.9668      2.00000
     89     -16.9477      2.00000
     90     -16.9467      2.00000
     91     -16.9358      2.00000
     92     -16.9209      2.00000
     93     -16.9144      2.00000
     94     -16.9062      2.00000
     95     -16.8853      2.00000
     96     -16.8750      2.00000
     97     -16.8661      2.00000
     98     -16.8539      2.00000
     99     -16.8438      2.00000
    100     -16.8336      2.00000
    101     -16.8313      2.00000
    102     -16.8114      2.00000
    103     -16.8094      2.00000
    104     -16.7958      2.00000
    105     -16.7840      2.00000
    106     -16.7779      2.00000
    107     -16.7729      2.00000
    108     -16.7672      2.00000
    109     -16.7497      2.00000
    110     -16.7470      2.00000
    111     -16.7365      2.00000
    112     -16.7322      2.00000
    113     -16.7146      2.00000
    114     -16.7060      2.00000
    115     -16.7030      2.00000
    116     -16.6927      2.00000
    117     -16.6788      2.00000
    118     -16.6728      2.00000
    119     -16.6616      2.00000
    120     -16.6414      2.00000
    121     -16.6254      2.00000
    122     -16.6217      2.00000
    123     -16.6034      2.00000
    124     -16.5920      2.00000
    125     -16.5887      2.00000
    126     -16.5797      2.00000
    127     -16.5720      2.00000
    128     -16.5586      2.00000
    129     -16.5482      2.00000
    130     -16.5465      2.00000
    131     -16.5333      2.00000
    132     -16.4947      2.00000
    133     -16.4733      2.00000
    134     -16.4455      2.00000
    135     -16.4357      2.00000
    136     -16.4062      2.00000
    137     -16.3991      2.00000
    138     -16.3712      2.00000
    139     -16.3433      2.00000
    140     -15.7605      2.00000
    141     -15.6896      2.00000
    142     -15.6578      2.00000
    143     -15.6111      2.00000
    144     -15.5578      2.00000
    145     -15.5008      2.00000
    146     -15.4937      2.00000
    147     -15.4590      2.00000
    148     -15.4503      2.00000
    149     -15.4099      2.00000
    150     -15.3940      2.00000
    151     -15.3851      2.00000
    152     -15.3467      2.00000
    153     -15.3386      2.00000
    154     -15.3263      2.00000
    155     -15.3177      2.00000
    156     -15.3046      2.00000
    157     -15.2800      2.00000
    158     -15.2452      2.00000
    159     -15.2308      2.00000
    160     -15.2144      2.00000
    161     -15.2111      2.00000
    162     -15.1967      2.00000
    163     -15.1889      2.00000
    164     -15.1736      2.00000
    165     -15.1724      2.00000
    166     -15.1648      2.00000
    167     -15.1535      2.00000
    168     -15.1325      2.00000
    169     -15.1062      2.00000
    170     -15.0949      2.00000
    171     -15.0850      2.00000
    172     -15.0767      2.00000
    173     -15.0489      2.00000
    174     -15.0462      2.00000
    175     -15.0361      2.00000
    176     -15.0084      2.00000
    177     -15.0002      2.00000
    178     -14.9877      2.00000
    179     -14.9771      2.00000
    180     -14.9562      2.00000
    181     -14.9368      2.00000
    182     -14.9217      2.00000
    183     -14.9119      2.00000
    184     -14.8941      2.00000
    185     -14.8883      2.00000
    186     -14.8685      2.00000
    187     -14.8563      2.00000
    188     -14.8429      2.00000
    189     -14.8277      2.00000
    190     -14.7951      2.00000
    191     -14.7736      2.00000
    192     -14.7652      2.00000
    193     -14.7601      2.00000
    194     -14.7289      2.00000
    195     -14.7145      2.00000
    196     -14.5695      2.00000
    197     -14.5255      2.00000
    198     -14.4594      2.00000
    199      -6.9303      2.00000
    200      -5.4180      2.00000
    201      -5.3302      2.00000
    202      -5.2224      2.00000
    203      -5.1018      2.00000
    204      -5.0686      2.00000
    205      -4.9954      2.00000
    206      -4.9724      2.00000
    207      -4.9639      2.00000
    208      -4.9329      2.00000
    209      -4.8827      2.00000
    210      -4.8002      2.00000
    211      -4.7895      2.00000
    212      -4.7537      2.00000
    213      -4.7055      2.00000
    214      -4.6773      2.00000
    215      -4.6602      2.00000
    216      -4.6025      2.00000
    217      -4.5376      2.00000
    218      -3.6821      2.00000
    219      -3.4936      2.00000
    220      -3.3804      2.00000
    221      -3.2542      2.00000
    222      -3.2379      2.00000
    223      -3.1354      2.00000
    224      -3.1170      2.00000
    225      -3.0870      2.00000
    226      -3.0708      2.00000
    227      -3.0470      2.00000
    228      -3.0131      2.00000
    229      -2.9910      2.00000
    230      -2.9740      2.00000
    231      -2.9619      2.00000
    232      -2.9465      2.00000
    233      -2.9239      2.00000
    234      -2.8960      2.00000
    235      -2.8725      2.00000
    236      -2.8455      2.00000
    237      -2.8024      2.00000
    238      -2.7867      2.00000
    239      -2.7657      2.00000
    240      -2.7431      2.00000
    241      -2.7394      2.00000
    242      -2.7354      2.00000
    243      -2.7208      2.00000
    244      -2.7084      2.00000
    245      -2.6874      2.00000
    246      -2.6673      2.00000
    247      -2.6583      2.00000
    248      -2.6299      2.00000
    249      -2.6255      2.00000
    250      -2.5981      2.00000
    251      -2.5894      2.00000
    252      -2.5604      2.00000
    253      -2.5591      2.00000
    254      -2.5514      2.00000
    255      -2.5133      2.00000
    256      -2.4979      2.00000
    257      -2.4756      2.00000
    258      -2.4421      2.00000
    259      -2.4191      2.00000
    260      -2.4081      2.00000
    261      -2.3949      2.00000
    262      -2.3821      2.00000
    263      -2.3456      2.00000
    264      -2.3329      2.00000
    265      -2.2966      2.00000
    266      -2.2738      2.00000
    267      -2.2612      2.00000
    268      -2.2254      2.00000
    269      -2.2067      2.00000
    270      -2.1821      2.00000
    271      -2.1752      2.00000
    272      -2.1442      2.00000
    273      -2.1187      2.00000
    274      -2.0850      2.00000
    275      -2.0337      2.00000
    276      -1.9693      2.00000
    277      -1.7407      2.00000
    278      -1.6510      2.00000
    279      -1.2160      2.00000
    280      -1.1320      2.00000
    281      -1.0545      2.00000
    282      -1.0479      2.00000
    283      -1.0031      2.00000
    284      -0.9678      2.00000
    285      -0.9495      2.00000
    286      -0.8698      2.00000
    287      -0.8560      2.00000
    288      -0.8087      2.00000
    289      -0.8002      2.00000
    290      -0.7803      2.00000
    291      -0.7625      2.00000
    292      -0.7401      2.00000
    293      -0.7167      2.00000
    294      -0.7033      2.00000
    295      -0.6977      2.00000
    296      -0.6792      2.00000
    297      -0.6657      2.00000
    298      -0.6343      2.00000
    299      -0.6247      2.00000
    300      -0.6187      2.00000
    301      -0.6080      2.00000
    302      -0.5586      2.00000
    303      -0.5470      2.00000
    304      -0.5359      2.00000
    305      -0.5214      2.00000
    306      -0.4914      2.00000
    307      -0.4620      2.00000
    308      -0.4490      2.00000
    309      -0.4364      2.00000
    310      -0.4259      2.00000
    311      -0.3848      2.00000
    312      -0.3748      2.00000
    313      -0.3661      2.00000
    314      -0.3478      2.00000
    315      -0.3411      2.00000
    316      -0.3138      2.00000
    317      -0.3074      2.00000
    318      -0.2993      2.00000
    319      -0.2863      2.00000
    320      -0.2784      2.00000
    321      -0.2667      2.00000
    322      -0.2346      2.00000
    323      -0.2264      2.00000
    324      -0.2145      2.00000
    325      -0.2077      2.00000
    326      -0.1971      2.00000
    327      -0.1788      2.00000
    328      -0.1611      2.00000
    329      -0.1393      2.00000
    330      -0.1291      2.00000
    331      -0.1166      2.00000
    332      -0.1149      2.00000
    333      -0.0867      2.00000
    334      -0.0641      2.00000
    335      -0.0424      2.00000
    336      -0.0073      2.00000
    337       0.0042      2.00000
    338       0.0168      2.00000
    339       0.0476      2.00000
    340       0.0527      2.00000
    341       0.0694      2.00000
    342       0.0874      2.00000
    343       0.0985      2.00000
    344       0.1283      2.00000
    345       0.1540      2.00000
    346       0.1787      2.00000
    347       0.2036      2.00000
    348       0.2159      2.00000
    349       0.2204      2.00000
    350       0.2460      2.00000
    351       0.2567      2.00000
    352       0.2820      2.00000
    353       0.3049      2.00000
    354       0.3367      2.00000
    355       0.3475      2.00000
    356       0.3829      2.00000
    357       0.4097      2.00000
    358       0.4184      2.00000
    359       0.4490      2.00000
    360       0.4773      2.00000
    361       0.4954      2.00000
    362       0.5263      2.00000
    363       0.5487      2.00000
    364       0.5600      2.00000
    365       0.6452      2.00000
    366       0.6762      2.00000
    367       0.6939      2.00000
    368       0.7086      2.00000
    369       0.7222      2.00000
    370       0.8602      2.00000
    371       0.8747      2.00000
    372       0.9049      2.00000
    373       0.9408      2.00000
    374       0.9798      2.00000
    375       1.0004      2.00000
    376       1.0122      2.00000
    377       1.0520      2.00000
    378       1.0646      2.00000
    379       1.0739      2.00000
    380       1.1066      2.00000
    381       1.1145      2.00000
    382       1.1185      2.00000
    383       1.1708      2.00000
    384       1.1732      2.00000
    385       1.2090      2.00000
    386       1.2204      2.00000
    387       1.2274      2.00000
    388       1.2429      2.00000
    389       1.2485      2.00000
    390       1.2643      2.00000
    391       1.2767      2.00000
    392       1.2857      2.00000
    393       1.3068      2.00000
    394       1.3336      2.00000
    395       1.3458      2.00000
    396       1.3545      2.00000
    397       1.3703      2.00000
    398       1.3911      2.00000
    399       1.4057      2.00000
    400       1.4087      2.00000
    401       1.4172      2.00000
    402       1.4310      2.00000
    403       1.4370      2.00000
    404       1.4592      2.00000
    405       1.4762      2.00000
    406       1.4819      2.00000
    407       1.5008      2.00000
    408       1.5081      2.00000
    409       1.5247      2.00000
    410       1.5434      2.00000
    411       1.5554      2.00000
    412       1.5705      2.00000
    413       1.5995      2.00000
    414       1.6047      2.00000
    415       1.6153      2.00000
    416       1.6183      2.00000
    417       1.6507      2.00000
    418       1.6566      2.00000
    419       1.6912      2.00000
    420       1.7077      2.00000
    421       1.7170      2.00000
    422       1.7348      2.00000
    423       1.7632      2.00000
    424       1.7796      2.00000
    425       1.7994      2.00000
    426       1.8114      2.00000
    427       1.8362      2.00000
    428       1.8786      2.00000
    429       1.9323      2.00000
    430       1.9644      2.00000
    431       1.9924      2.00000
    432       2.0412      2.00000
    433       7.1684      0.00000
    434       7.9464      0.00000
    435       7.9629      0.00000
    436       8.0712      0.00000
    437       8.0997      0.00000
    438       8.1442      0.00000
    439       8.2917      0.00000
    440       8.3115      0.00000
    441       8.3909      0.00000
    442       8.4674      0.00000
    443       8.4907      0.00000
    444       8.5124      0.00000
    445       8.5510      0.00000
    446       8.5793      0.00000
    447       8.5966      0.00000
    448       8.6142      0.00000
    449       8.6507      0.00000
    450       8.6737      0.00000
    451       8.6821      0.00000
    452       8.7274      0.00000
    453       8.7446      0.00000
    454       8.8003      0.00000
    455       8.8225      0.00000
    456       8.8353      0.00000
    457       8.8602      0.00000
    458       8.8777      0.00000
    459       8.8999      0.00000
    460       8.9373      0.00000
    461       8.9604      0.00000
    462       8.9776      0.00000
    463       9.0038      0.00000
    464       9.0075      0.00000
    465       9.0190      0.00000
    466       9.0460      0.00000
    467       9.0552      0.00000
    468       9.0942      0.00000
    469       9.1009      0.00000
    470       9.1166      0.00000
    471       9.1392      0.00000
    472       9.1607      0.00000
    473       9.1817      0.00000
    474       9.1963      0.00000
    475       9.2135      0.00000
    476       9.2223      0.00000
    477       9.2256      0.00000
    478       9.2411      0.00000
    479       9.2493      0.00000
    480       9.2680      0.00000
    481       9.2813      0.00000
    482       9.2954      0.00000
    483       9.3269      0.00000
    484       9.3377      0.00000
    485       9.3526      0.00000
    486       9.3622      0.00000
    487       9.3660      0.00000
    488       9.3870      0.00000
    489       9.3974      0.00000
    490       9.4192      0.00000
    491       9.4202      0.00000
    492       9.4326      0.00000
    493       9.4706      0.00000
    494       9.4738      0.00000
    495       9.4982      0.00000
    496       9.5141      0.00000
    497       9.5314      0.00000
    498       9.5444      0.00000
    499       9.5620      0.00000
    500       9.5630      0.00000
    501       9.5786      0.00000
    502       9.5814      0.00000
    503       9.6016      0.00000
    504       9.6152      0.00000
    505       9.6249      0.00000
    506       9.6385      0.00000
    507       9.6581      0.00000
    508       9.6710      0.00000
    509       9.6914      0.00000
    510       9.7025      0.00000
    511       9.7062      0.00000
    512       9.7153      0.00000
    513       9.7262      0.00000
    514       9.7552      0.00000
    515       9.7642      0.00000
    516       9.7835      0.00000
    517       9.7990      0.00000
    518       9.8157      0.00000
    519       9.8303      0.00000
    520       9.8416      0.00000
    521       9.8586      0.00000
    522       9.8731      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16932.90202-16781.21458-15842.40938    38.49149   -13.06507   -51.43043
  Hartree  5568.70256  5637.85899  6094.48338    17.71459     3.14032   -22.87684
  E(xc)   -4053.77467 -4053.16406 -4048.87616     0.17724    -0.23068    -0.11850
  Local   -1913.83164 -2113.59060 -3453.07999   -47.69540    -1.21533    67.56861
  n-local -2183.59150 -2182.91107 -2199.80623     1.28973     0.98685    -0.45090
  augment  1164.25759  1162.87883  1165.37967    -0.73377     0.57430     0.51310
  Kinetic 15138.43650 15114.69191 15071.08117   -13.81377     8.99386     6.46437
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79969   -51.54710   -49.32406    -4.56987    -0.81574    -0.33059
  in kB     -47.71990   -50.40652   -48.23267    -4.46875    -0.79769    -0.32328
  external pressure =      -48.79 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.373E+01 0.980E+02   -.113E+03 0.585E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   -.164E-03 -.991E-04 0.818E-04
   0.992E+02 -.597E+00 0.105E+03   -.120E+03 0.805E+01 -.131E+03   0.205E+02 -.745E+01 0.264E+02   0.126E-03 0.142E-04 0.472E-03
   0.105E+03 0.464E+01 0.891E+02   -.123E+03 0.543E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.182E-03 -.318E-04 -.103E-02
   -.890E+02 0.308E+01 -.959E+02   0.105E+03 -.145E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.111E-03 -.521E-04 0.228E-03
   -.109E+03 -.195E+00 -.104E+03   0.127E+03 -.900E+01 0.132E+03   -.188E+02 0.918E+01 -.275E+02   0.176E-03 -.281E-03 -.916E-03
   -.889E+02 -.181E+01 -.103E+03   0.106E+03 -.872E+01 0.131E+03   -.167E+02 0.105E+02 -.276E+02   -.690E-04 -.112E-03 0.134E-03
   -.501E+02 0.789E+02 0.979E+02   0.509E+02 -.988E+02 -.124E+03   -.850E+00 0.199E+02 0.266E+02   0.131E-03 -.340E-04 0.100E-03
   -.580E+02 0.796E+02 0.104E+03   0.622E+02 -.100E+03 -.131E+03   -.423E+01 0.208E+02 0.268E+02   0.100E-03 -.496E-05 0.444E-03
   -.586E+02 0.896E+02 0.851E+02   0.589E+02 -.110E+03 -.110E+03   -.351E+00 0.203E+02 0.250E+02   -.306E-03 0.325E-03 -.116E-02
   0.420E+02 -.729E+02 -.926E+02   -.405E+02 0.925E+02 0.119E+03   -.150E+01 -.196E+02 -.263E+02   -.324E-03 -.827E-04 0.140E-03
   0.662E+02 -.854E+02 -.104E+03   -.686E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   0.239E-03 0.383E-04 -.926E-03
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.950E+02 0.131E+03   -.608E+00 -.197E+02 -.274E+02   0.255E-04 -.538E-04 0.113E-03
   -.419E+02 -.821E+02 0.987E+02   0.588E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   -.336E-04 0.705E-04 0.791E-04
   -.392E+02 -.835E+02 0.101E+03   0.564E+02 0.932E+02 -.129E+03   -.172E+02 -.969E+01 0.275E+02   0.373E-04 -.482E-03 0.218E-03
   -.448E+02 -.901E+02 0.996E+02   0.619E+02 0.995E+02 -.126E+03   -.172E+02 -.944E+01 0.259E+02   -.208E-03 -.694E-03 -.128E-02
   0.389E+02 0.712E+02 -.107E+03   -.558E+02 -.788E+02 0.134E+03   0.169E+02 0.761E+01 -.276E+02   -.445E-04 -.208E-03 0.351E-03
   0.515E+02 0.762E+02 -.984E+02   -.690E+02 -.850E+02 0.126E+03   0.175E+02 0.882E+01 -.277E+02   -.263E-03 -.581E-04 -.672E-03
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.858E+02 0.132E+03   0.173E+02 0.899E+01 -.278E+02   0.181E-04 0.285E-03 0.230E-03
   -.913E+02 -.510E+01 0.100E+03   0.109E+03 -.399E+01 -.127E+03   -.174E+02 0.908E+01 0.273E+02   -.248E-03 -.291E-03 -.242E-04
   -.970E+02 -.243E+01 0.102E+03   0.113E+03 -.752E+01 -.131E+03   -.162E+02 0.996E+01 0.287E+02   0.356E-03 0.116E-03 0.376E-03
   -.925E+02 -.156E+01 0.100E+03   0.110E+03 -.807E+01 -.126E+03   -.171E+02 0.962E+01 0.263E+02   -.228E-03 -.225E-03 0.111E-03
   0.851E+02 -.212E+00 -.104E+03   -.101E+03 0.108E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.635E-04 -.256E-03 0.380E-04
   0.866E+02 -.542E+01 -.873E+02   -.101E+03 0.167E+02 0.115E+03   0.146E+02 -.112E+02 -.273E+02   0.168E-03 -.257E-03 0.396E-03
   0.849E+02 0.472E+01 -.105E+03   -.101E+03 0.541E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.844E-04 -.206E-03 0.327E-05
   0.524E+02 -.788E+02 0.997E+02   -.527E+02 0.989E+02 -.127E+03   0.355E+00 -.201E+02 0.272E+02   0.215E-03 -.792E-04 0.868E-04
   0.587E+02 -.769E+02 0.103E+03   -.581E+02 0.963E+02 -.131E+03   -.546E+00 -.194E+02 0.283E+02   -.135E-03 0.117E-03 0.208E-03
   0.502E+02 -.791E+02 0.100E+03   -.502E+02 0.987E+02 -.127E+03   0.274E-01 -.196E+02 0.266E+02   0.208E-03 -.647E-04 0.791E-04
   -.441E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.130E+03   0.137E+01 0.193E+02 -.272E+02   0.831E-04 -.436E-04 0.142E-03
   -.440E+02 0.804E+02 -.823E+02   0.407E+02 -.995E+02 0.108E+03   0.333E+01 0.191E+02 -.259E+02   -.726E-04 -.105E-03 0.557E-03
   -.477E+02 0.755E+02 -.104E+03   0.469E+02 -.953E+02 0.132E+03   0.833E+00 0.198E+02 -.282E+02   -.401E-04 0.389E-04 0.147E-03
   0.414E+02 0.839E+02 0.100E+03   -.581E+02 -.958E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   -.266E-03 -.875E-05 -.587E-04
   0.496E+02 0.729E+02 0.103E+03   -.662E+02 -.843E+02 -.129E+03   0.166E+02 0.113E+02 0.257E+02   -.250E-03 -.223E-02 0.696E-03
   0.454E+02 0.813E+02 0.965E+02   -.626E+02 -.914E+02 -.122E+03   0.172E+02 0.101E+02 0.260E+02   -.880E-05 0.174E-03 0.204E-03
   -.441E+02 -.756E+02 -.103E+03   0.617E+02 0.847E+02 0.130E+03   -.176E+02 -.907E+01 -.270E+02   -.101E-03 0.235E-03 0.779E-04
   -.501E+02 -.693E+02 -.969E+02   0.678E+02 0.781E+02 0.122E+03   -.177E+02 -.876E+01 -.253E+02   -.256E-03 -.693E-03 -.129E-03
   -.418E+02 -.810E+02 -.102E+03   0.595E+02 0.910E+02 0.130E+03   -.177E+02 -.100E+02 -.279E+02   -.816E-04 0.362E-03 -.165E-03
   -.654E+02 -.239E+02 -.383E+01   0.912E+02 0.430E+02 0.416E+01   -.258E+02 -.191E+02 -.329E+00   -.339E-03 -.155E-03 0.165E-03
   -.746E+02 -.244E+02 -.234E+01   0.101E+03 0.439E+02 0.351E+01   -.259E+02 -.195E+02 -.115E+01   -.272E-03 -.319E-03 0.892E-03
   -.654E+02 -.245E+02 -.246E+01   0.914E+02 0.434E+02 0.294E+01   -.260E+02 -.188E+02 -.479E+00   -.795E-03 -.369E-03 -.758E-03
   0.628E+02 0.251E+02 0.234E+01   -.887E+02 -.439E+02 -.266E+01   0.259E+02 0.189E+02 0.316E+00   -.507E-03 -.216E-03 0.226E-03
   0.746E+02 0.230E+02 0.540E+01   -.987E+02 -.440E+02 -.600E+01   0.242E+02 0.210E+02 0.593E+00   0.134E-03 -.397E-03 -.505E-03
   0.637E+02 0.232E+02 -.525E+00   -.894E+02 -.424E+02 0.576E+00   0.257E+02 0.192E+02 -.524E-01   -.488E-03 -.252E-03 0.233E-03
   0.524E+02 -.412E+02 -.380E+01   -.819E+02 0.539E+02 0.392E+01   0.295E+02 -.128E+02 -.111E+00   0.312E-03 -.198E-03 0.105E-03
   0.539E+02 -.326E+02 -.121E+01   -.835E+02 0.460E+02 0.104E+01   0.295E+02 -.134E+02 0.181E+00   0.117E-03 -.209E-03 0.769E-03
   0.513E+02 -.469E+02 0.261E+00   -.806E+02 0.600E+02 0.280E+00   0.293E+02 -.131E+02 -.550E+00   0.658E-03 -.585E-03 -.918E-03
   -.520E+02 0.475E+02 0.148E+01   0.811E+02 -.602E+02 -.200E+01   -.291E+02 0.127E+02 0.521E+00   0.283E-03 -.278E-03 0.265E-03
   -.583E+02 0.187E+02 0.734E+01   0.891E+02 -.289E+02 -.787E+01   -.308E+02 0.102E+02 0.547E+00   -.244E-03 -.123E-02 -.194E-03
   -.525E+02 0.429E+02 -.503E+00   0.819E+02 -.556E+02 0.398E+00   -.295E+02 0.127E+02 0.109E+00   0.469E-03 -.183E-03 0.337E-03
   0.110E+02 0.664E+02 0.839E+00   -.728E+01 -.982E+02 -.109E+01   -.374E+01 0.318E+02 0.247E+00   -.603E-04 0.278E-03 0.130E-03
   0.924E+00 0.675E+02 0.859E+01   0.393E+01 -.992E+02 -.888E+01   -.483E+01 0.318E+02 0.277E+00   0.623E-03 0.308E-03 0.436E-03
   0.102E+02 0.697E+02 0.136E+01   -.651E+01 -.102E+03 -.135E+01   -.363E+01 0.318E+02 -.218E-01   0.804E-04 0.680E-03 -.818E-03
   -.869E+01 -.703E+02 -.828E+01   0.519E+01 0.102E+03 0.904E+01   0.350E+01 -.320E+02 -.756E+00   -.309E-04 0.403E-03 0.218E-03
   0.545E+01 -.630E+02 0.878E-01   -.120E+02 0.945E+02 -.112E+00   0.656E+01 -.315E+02 0.306E-01   0.475E-03 0.344E-03 -.440E-03
   -.104E+02 -.662E+02 -.389E+01   0.666E+01 0.981E+02 0.431E+01   0.379E+01 -.319E+02 -.419E+00   -.110E-03 0.518E-03 0.312E-03
   -.859E+02 0.128E+02 0.195E+01   0.114E+03 0.196E+01 -.289E+01   -.285E+02 -.148E+02 0.942E+00   0.161E-03 -.337E-04 0.136E-03
   -.824E+02 0.335E+01 0.267E+02   0.110E+03 0.122E+02 -.305E+02   -.279E+02 -.156E+02 0.380E+01   0.132E-03 -.108E-04 0.499E-03
   -.873E+02 0.146E+02 0.503E+00   0.116E+03 0.347E+00 -.109E+01   -.285E+02 -.149E+02 0.595E+00   0.314E-03 0.169E-04 -.497E-03
   0.849E+02 -.141E+02 -.178E+01   -.114E+03 -.657E+00 0.131E+01   0.286E+02 0.148E+02 0.477E+00   0.148E-03 -.921E-04 0.281E-03
   0.638E+02 0.750E+01 -.132E+02   -.900E+02 -.241E+02 0.150E+02   0.261E+02 0.166E+02 -.185E+01   0.520E-03 -.215E-03 -.700E-03
   0.854E+02 -.131E+02 0.847E+00   -.114E+03 -.170E+01 -.118E+01   0.284E+02 0.148E+02 0.345E+00   0.198E-03 -.323E-05 0.403E-03
   0.324E+02 -.804E+02 0.313E+01   -.594E+02 0.976E+02 -.419E+01   0.270E+02 -.172E+02 0.107E+01   -.108E-03 0.182E-03 0.152E-03
   0.363E+02 -.732E+02 0.116E+02   -.636E+02 0.902E+02 -.146E+02   0.273E+02 -.169E+02 0.296E+01   -.500E-04 0.193E-03 0.523E-03
   0.324E+02 -.848E+02 0.305E+01   -.595E+02 0.102E+03 -.390E+01   0.272E+02 -.175E+02 0.869E+00   -.303E-03 0.257E-03 -.351E-03
   -.339E+02 0.839E+02 -.111E+01   0.611E+02 -.101E+03 0.530E+00   -.272E+02 0.176E+02 0.593E+00   -.243E-03 0.189E-03 0.398E-03
   -.509E+02 0.560E+02 -.203E+01   0.788E+02 -.697E+02 0.325E+01   -.279E+02 0.138E+02 -.124E+01   -.584E-05 0.374E-03 -.845E-03
   -.315E+02 0.806E+02 -.193E+01   0.586E+02 -.978E+02 0.191E+01   -.270E+02 0.173E+02 0.263E-01   -.191E-03 0.167E-03 0.346E-03
   0.551E+02 0.676E+02 -.355E+01   -.566E+02 -.997E+02 0.331E+01   0.143E+01 0.321E+02 0.252E+00   -.721E-04 -.978E-04 0.151E-03
   0.680E+02 0.725E+02 -.334E+01   -.708E+02 -.105E+03 0.359E+01   0.281E+01 0.323E+02 -.231E+00   -.481E-03 -.812E-03 0.969E-03
   0.555E+02 0.655E+02 -.275E+01   -.570E+02 -.977E+02 0.319E+01   0.150E+01 0.322E+02 -.420E+00   -.913E-04 -.368E-03 -.249E-03
   -.525E+02 -.668E+02 0.992E+01   0.540E+02 0.987E+02 -.121E+02   -.142E+01 -.319E+02 0.220E+01   -.137E-03 -.245E-03 0.291E-03
   -.427E+02 -.616E+02 0.149E+02   0.425E+02 0.929E+02 -.169E+02   0.195E+00 -.314E+02 0.192E+01   -.354E-03 -.740E-03 -.121E-02
   -.546E+02 -.683E+02 0.400E+01   0.560E+02 0.100E+03 -.485E+01   -.140E+01 -.321E+02 0.854E+00   -.891E-05 -.199E-03 0.283E-03
   -.121E+00 0.242E+00 0.288E+02   0.223E+00 0.990E-01 -.617E+02   -.103E+00 -.342E+00 0.329E+02   0.131E-04 -.590E-04 0.266E-03
   -.160E+02 -.378E+02 0.151E+02   0.252E+02 0.588E+02 -.380E+02   -.920E+01 -.210E+02 0.228E+02   0.747E-03 0.161E-02 -.234E-02
   0.178E+01 0.291E+01 0.444E+02   -.193E+01 -.285E+01 -.773E+02   0.147E+00 -.641E-01 0.330E+02   0.673E-04 0.705E-04 -.221E-03
   0.439E+00 -.930E+00 0.259E+02   -.811E-02 0.215E+01 -.586E+02   -.436E+00 -.123E+01 0.328E+02   -.544E-04 -.144E-03 0.560E-03
   0.266E+02 0.568E+02 -.698E+01   -.412E+02 -.945E+02 -.121E+01   0.146E+02 0.377E+02 0.812E+01   0.148E-02 0.254E-02 -.698E-03
   0.132E+00 0.390E+00 0.320E+02   -.184E+00 -.260E+00 -.649E+02   0.511E-01 -.129E+00 0.329E+02   0.203E-04 -.329E-05 0.537E-03
   0.106E+03 0.449E+02 -.787E+00   -.104E+03 -.457E+02 0.823E+00   -.192E+01 0.826E+00 -.323E-01   -.258E-03 0.175E-03 0.242E-03
   0.982E+02 0.365E+02 0.158E+00   -.961E+02 -.369E+02 -.459E+00   -.215E+01 0.458E+00 0.283E+00   -.478E-03 -.506E-03 0.113E-02
   0.110E+03 0.475E+02 0.137E+02   -.108E+03 -.483E+02 -.129E+02   -.184E+01 0.781E+00 -.718E+00   -.248E-04 0.578E-03 -.130E-02
   -.107E+03 -.474E+02 -.356E+01   0.105E+03 0.482E+02 0.316E+01   0.197E+01 -.781E+00 0.404E+00   -.193E-03 0.170E-03 0.586E-03
   -.108E+03 -.575E+02 0.166E+01   0.105E+03 0.566E+02 -.129E+01   0.262E+01 0.859E+00 -.377E+00   -.497E-03 -.170E-03 -.960E-03
   -.108E+03 -.478E+02 0.106E+02   0.106E+03 0.486E+02 -.101E+02   0.198E+01 -.774E+00 -.506E+00   -.293E-03 0.447E-04 0.496E-03
   -.957E+02 0.699E+02 0.836E+00   0.954E+02 -.678E+02 -.801E+00   0.328E+00 -.212E+01 -.341E-01   -.675E-04 -.421E-03 0.296E-03
   -.910E+02 0.576E+02 -.312E+01   0.908E+02 -.558E+02 0.210E+01   0.247E+00 -.177E+01 0.100E+01   0.206E-03 -.278E-04 0.687E-03
   -.965E+02 0.759E+02 0.184E+02   0.964E+02 -.739E+02 -.176E+02   0.102E+00 -.205E+01 -.721E+00   -.465E-03 -.432E-03 -.122E-02
   0.889E+02 -.742E+02 -.250E+01   -.887E+02 0.720E+02 0.220E+01   -.217E+00 0.213E+01 0.298E+00   -.198E-03 -.492E-03 0.605E-03
   0.120E+03 -.534E+02 0.180E+01   -.117E+03 0.514E+02 -.155E+01   -.302E+01 0.209E+01 -.254E+00   -.112E-03 -.717E-05 -.105E-02
   0.954E+02 -.695E+02 0.766E+01   -.951E+02 0.674E+02 -.716E+01   -.318E+00 0.210E+01 -.494E+00   0.483E-04 -.361E-03 0.586E-03
   -.109E+02 -.118E+03 0.196E+01   0.931E+01 0.116E+03 -.187E+01   0.162E+01 0.134E+01 -.865E-01   0.330E-03 0.115E-03 0.331E-03
   0.785E+01 -.106E+03 -.358E+01   -.882E+01 0.104E+03 0.280E+01   0.929E+00 0.147E+01 0.767E+00   0.224E-04 0.164E-03 0.664E-03
   -.870E+01 -.119E+03 0.211E+02   0.705E+01 0.117E+03 -.204E+02   0.164E+01 0.118E+01 -.747E+00   0.571E-03 -.208E-03 -.123E-02
   0.150E+02 0.113E+03 -.854E+01   -.133E+02 -.111E+03 0.802E+01   -.174E+01 -.129E+01 0.526E+00   0.234E-03 -.380E-04 0.749E-03
   -.345E+02 0.121E+03 0.233E+01   0.337E+02 -.117E+03 -.230E+01   0.749E+00 -.343E+01 -.282E-01   0.304E-03 0.307E-03 -.113E-02
   0.119E+02 0.118E+03 0.767E+01   -.103E+02 -.116E+03 -.718E+01   -.163E+01 -.131E+01 -.486E+00   0.303E-03 0.264E-03 0.625E-03
   0.152E+01 0.630E+01 -.629E+02   -.121E+01 -.630E+01 0.624E+02   -.315E+00 -.217E-02 0.465E+00   -.650E-04 -.557E-04 0.118E-02
   -.125E+02 0.243E+01 -.388E+02   0.121E+02 -.247E+01 0.395E+02   0.335E+00 0.275E-01 -.718E+00   0.392E-04 -.222E-03 -.189E-02
   0.168E+01 0.990E+00 -.520E+02   -.163E+01 -.973E+00 0.524E+02   -.568E-01 -.196E-01 -.361E+00   0.124E-04 -.654E-04 0.624E-03
   0.337E+01 0.154E+02 0.389E+02   -.328E+01 -.150E+02 -.397E+02   -.977E-01 -.339E+00 0.754E+00   -.235E-04 0.136E-03 0.113E-02
   0.255E+01 -.770E+01 0.648E+02   -.282E+01 0.770E+01 -.640E+02   0.264E+00 -.107E-02 -.870E+00   -.105E-03 -.566E-04 -.169E-02
   -.504E+00 -.457E+00 0.519E+02   0.518E+00 0.453E+00 -.518E+02   -.146E-01 0.506E-02 -.682E-01   -.622E-04 0.754E-04 0.634E-03
   0.475E+01 0.121E+01 -.635E+02   -.461E+01 -.121E+01 0.633E+02   -.139E+00 -.329E-02 0.216E+00   0.274E-04 -.265E-04 0.907E-04
   0.839E+01 -.188E+02 -.520E+02   -.870E+01 0.185E+02 0.515E+02   0.307E+00 0.265E+00 0.581E+00   0.139E-04 -.145E-03 0.399E-03
   0.234E+01 0.315E+00 -.412E+02   -.229E+01 -.309E+00 0.421E+02   -.449E-01 -.133E-01 -.911E+00   -.373E-04 -.213E-04 -.220E-03
   -.627E+01 0.297E+01 0.421E+02   0.622E+01 -.296E+01 -.426E+02   0.459E-01 -.105E-01 0.452E+00   -.117E-03 0.703E-04 0.140E-03
   -.156E+02 0.256E+02 0.421E+02   0.155E+02 -.254E+02 -.430E+02   0.508E-01 -.201E+00 0.914E+00   -.846E-04 -.803E-04 0.463E-03
   -.337E+01 -.161E+01 0.658E+02   0.327E+01 0.162E+01 -.652E+02   0.955E-01 -.153E-01 -.630E+00   0.428E-04 -.373E-04 -.519E-03
   0.102E+02 0.410E+02 -.202E+00   -.112E+02 -.402E+02 0.344E+00   0.101E+01 -.741E+00 -.143E+00   -.912E-05 -.450E-03 0.133E-03
   0.793E+01 0.322E+02 0.110E+02   -.907E+01 -.316E+02 -.110E+02   0.116E+01 -.569E+00 -.642E-01   -.188E-04 -.303E-03 0.559E-03
   0.857E+01 0.434E+02 -.158E+01   -.955E+01 -.426E+02 0.207E+01   0.987E+00 -.816E+00 -.477E+00   0.164E-04 -.605E-03 -.689E-03
   -.683E+01 -.432E+02 -.205E+00   0.783E+01 0.424E+02 0.957E-01   -.100E+01 0.855E+00 0.104E+00   0.298E-04 -.480E-03 0.249E-03
   -.202E+02 -.361E+02 -.219E+01   0.220E+02 0.351E+02 0.210E+01   -.178E+01 0.107E+01 0.868E-01   -.111E-03 -.366E-03 -.488E-03
   -.976E+01 -.414E+02 0.786E+00   0.108E+02 0.406E+02 -.399E+00   -.103E+01 0.783E+00 -.385E+00   -.204E-04 -.499E-03 0.233E-03
   -.409E+02 -.130E+02 -.215E-01   0.407E+02 0.117E+02 0.166E+00   0.164E+00 0.129E+01 -.141E+00   0.358E-03 0.256E-03 0.884E-04
   -.404E+02 -.119E+02 0.682E+01   0.402E+02 0.107E+02 -.715E+01   0.104E+00 0.117E+01 0.333E+00   0.376E-03 0.189E-03 0.547E-03
   -.426E+02 -.135E+02 -.167E+01   0.423E+02 0.124E+02 0.234E+01   0.301E+00 0.118E+01 -.655E+00   0.519E-03 0.430E-03 -.712E-03
   0.412E+02 0.145E+02 0.176E+01   -.410E+02 -.132E+02 -.177E+01   -.280E+00 -.126E+01 0.729E-02   0.346E-03 0.307E-03 0.267E-03
   0.494E+02 0.264E+01 0.878E+00   -.493E+02 -.515E+00 -.781E+00   -.953E-01 -.212E+01 -.997E-01   0.499E-03 0.337E-04 -.464E-03
   0.413E+02 0.122E+02 0.181E+00   -.412E+02 -.109E+02 0.145E+00   -.171E+00 -.129E+01 -.328E+00   0.413E-03 0.226E-03 0.248E-03
   0.316E+02 -.280E+02 -.180E+01   -.304E+02 0.285E+02 0.196E+01   -.113E+01 -.505E+00 -.153E+00   -.360E-03 0.225E-03 0.104E-03
   0.303E+02 -.240E+02 -.247E+01   -.297E+02 0.243E+02 0.189E+01   -.618E+00 -.310E+00 0.589E+00   -.260E-03 0.221E-03 0.596E-03
   0.320E+02 -.331E+02 0.108E+01   -.307E+02 0.335E+02 -.469E+00   -.121E+01 -.408E+00 -.605E+00   -.628E-03 0.207E-03 -.625E-03
   -.303E+02 0.284E+02 -.184E+00   0.290E+02 -.290E+02 0.854E-01   0.129E+01 0.590E+00 0.926E-01   -.353E-03 0.218E-03 0.326E-03
   -.204E+02 0.156E+02 0.943E+01   0.197E+02 -.168E+02 -.843E+01   0.694E+00 0.112E+01 -.990E+00   -.328E-03 -.272E-04 -.399E-03
   -.319E+02 0.289E+02 0.108E+00   0.307E+02 -.294E+02 0.347E+00   0.121E+01 0.482E+00 -.451E+00   -.399E-03 0.267E-03 0.212E-03
   0.112E+01 0.188E+01 -.756E+02   -.125E+01 -.216E+01 0.835E+02   0.111E+00 0.267E+00 -.783E+01   -.423E-06 0.244E-08 0.142E-03
   -.651E+01 -.171E+02 -.711E+02   0.773E+01 0.204E+02 0.784E+02   -.122E+01 -.315E+01 -.735E+01   0.852E-04 0.152E-03 -.332E-03
   -.137E+00 0.175E+00 -.755E+02   0.150E+00 -.200E+00 0.833E+02   -.136E-01 0.232E-01 -.785E+01   0.306E-05 -.288E-05 0.401E-04
   0.212E+00 0.716E+00 -.754E+02   -.243E+00 -.793E+00 0.832E+02   0.284E-01 0.736E-01 -.786E+01   0.394E-05 -.133E-04 0.286E-04
   -.110E+02 -.259E+02 0.510E+02   0.129E+02 0.308E+02 -.565E+02   -.184E+01 -.481E+01 0.555E+01   0.806E-04 0.134E-03 0.379E-04
   -.172E-01 0.706E+00 -.745E+02   0.318E-01 -.771E+00 0.823E+02   -.186E-01 0.585E-01 -.784E+01   0.767E-05 -.551E-06 0.874E-05
   0.151E+02 0.306E+02 -.561E+02   -.172E+02 -.353E+02 0.618E+02   0.217E+01 0.495E+01 -.562E+01   0.198E-04 0.370E-04 0.306E-04
 -----------------------------------------------------------------------------------------------
   -.194E+01 -.119E+02 -.121E+03   -.380E-12 -.711E-13 -.568E-13   0.194E+01 0.119E+02 0.121E+03   0.452E-03 -.528E-02 -.914E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84594      0.70613      0.42676         0.000917     -0.001838      0.005195
      2.68976      0.61555      7.40831         0.022178      0.000164     -0.008030
      2.84260      0.68837     14.24260         0.010882     -0.002486      0.006808
      1.89494      7.54726      6.38849         0.008362     -0.006949     -0.004211
      2.04021      7.57160     13.26911         0.023195     -0.007374     -0.001750
      1.89144      7.55969     20.20745         0.006555     -0.002799      0.003798
      7.57189      2.12684      0.43985        -0.000721      0.002712      0.005690
      7.69743      2.08355      7.41848        -0.008223      0.011056     -0.004028
      7.50466      2.12073     14.26951        -0.019359      0.011437      0.006394
     -2.65458      6.12957      6.35708        -0.013792      0.004740      0.003299
     -2.85225      6.22507     13.24370        -0.006328      0.001899     -0.006456
     -2.71031      6.14221     20.19500        -0.004507      0.004176      0.002341
      3.95451      5.47017      0.42182        -0.003768     -0.004545      0.003594
      3.95732      5.41401      7.33128        -0.015874     -0.040453     -0.001602
      3.93708      5.39650     14.22753        -0.008146     -0.033651     -0.012156
      0.84312      2.93935      6.42949        -0.006773     -0.011927      0.002233
      0.77892      2.71688     13.33239        -0.011596      0.001935      0.019566
      0.83875      2.89083     20.21931        -0.002475      0.004573      0.009787
      1.94400      7.62815      3.89184        -0.009441     -0.009233     -0.005982
      1.91670      7.54842     10.77646         0.039259      0.006659      0.000088
      1.92947      7.59373     17.70604        -0.003591     -0.004405     -0.000444
      2.93138      0.74278      2.92927        -0.000292     -0.004620      0.002257
      3.00163      0.74497      9.88938         0.022442     -0.014600     -0.006535
      2.89575      0.70225     16.74478         0.008477     -0.015435      0.001470
     -2.71621      6.16587      3.85893         0.006564     -0.003788     -0.001959
     -2.71337      6.16404     10.75574        -0.025380      0.014722     -0.008856
     -2.73765      6.15116     17.69227         0.002965      0.001095     -0.001773
      7.47095      2.17044      2.93951        -0.000891     -0.000101      0.002232
      7.35399      2.20435      9.88871        -0.016295     -0.002361     -0.006747
      7.45911      2.15845     16.76764         0.001115      0.006379      0.000741
      0.83901      2.74535      3.92598        -0.007805     -0.002712      0.000615
      0.75444      2.52153     10.88166        -0.012737     -0.105540      0.025597
      0.82112      2.81222     17.72042        -0.004534     -0.001910      0.006138
      3.97093      5.43008      2.92409        -0.003673      0.004368      0.000415
      3.96390      5.44637      9.84101         0.005889     -0.014534     -0.000113
      3.95590      5.42830     16.73545        -0.008213      0.017824     -0.015665
     -0.82792      4.04025      1.69226         0.003393      0.005611      0.005037
     -0.83563      4.04128      8.68642         0.003371     -0.001603      0.014212
     -0.85074      4.02023     15.50394         0.003619      0.013909      0.001702
      5.64351      4.27006      5.10572         0.002081      0.005688     -0.003489
      5.65494      4.22365     12.00570         0.009519     -0.004596     -0.001448
      5.62760      4.25394     18.94213         0.004195      0.008596     -0.000443
      1.72391      5.54719      1.68156        -0.009589     -0.000869      0.001935
      1.72279      5.56991      8.59457        -0.007616      0.003013      0.007260
      1.71232      5.52394     15.49136        -0.016716     -0.004935     -0.009542
      3.07280      2.75194      5.15514        -0.013372     -0.004999     -0.002792
      3.03746      2.68803     12.05833        -0.016864     -0.050903      0.013811
      3.06994      2.75676     18.94416        -0.010582      0.001862      0.005135
     -0.84742      7.01299      1.65939         0.001570     -0.009002      0.000837
     -0.84567      7.00326      8.59031         0.028766     -0.006615     -0.014156
     -0.87090      6.98095     15.47035         0.011748     -0.019079     -0.004887
      5.67510      1.31449      5.17502         0.001111     -0.013658     -0.000570
      5.64971      1.25371     12.06029         0.020549     -0.008546      0.006400
      5.64458      1.28934     18.96045         0.002105     -0.011858      0.005458
      5.04122      1.05128      1.61969        -0.002898     -0.003698      0.002511
      4.98604      1.06228      8.42245         0.012005      0.003229     -0.008088
      5.02351      1.01978     15.44663         0.002664     -0.008269      0.009987
     -0.23842      7.28104      5.11196        -0.004971     -0.007542      0.008102
     -0.16041      7.19008     12.12200         0.021743     -0.005676     -0.009413
     -0.24392      7.25052     18.92581        -0.002256     -0.005672      0.007358
      6.16388      3.85275      1.62386         0.001233     -0.001152      0.004501
      6.16870      3.84419      8.45441        -0.002359      0.004265     -0.002234
      6.14081      3.85352     15.45992        -0.002372      0.004610      0.018209
     -1.34599      4.43239      5.07878        -0.001121     -0.003037      0.011800
     -1.37375      4.53123     12.09886         0.002315      0.015344     -0.020474
     -1.36540      4.44377     18.93028         0.002194     -0.000349      0.003907
      3.16378      3.42250      1.65713        -0.000649      0.001820      0.007194
      3.11316      3.41591      8.61999        -0.022324     -0.008860      0.021748
      3.14383      3.39303     15.49955        -0.001492     -0.002525      0.024952
      1.62839      4.87190      5.05209        -0.006356     -0.003448      0.005795
      1.52832      4.71900     11.97669        -0.005262     -0.047976     -0.048863
      1.62729      4.87848     18.90956        -0.000416      0.003859      0.000605
      0.01425      0.01486      1.90551        -0.000619     -0.000866     -0.003234
      4.71260      8.15750      8.93746         0.008610      0.027891     -0.124110
      4.76808      8.27582     15.72475        -0.000042      0.000951      0.021198
      0.01370     -0.00013      5.37217        -0.005127     -0.007101      0.010576
      9.56246      0.03700     12.09940         0.051463      0.083367     -0.071461
      0.00639      0.01043     19.16745        -0.000246      0.000952     -0.003547
      1.20502      2.08665      1.67045         0.001159     -0.002237      0.004086
      1.12034      1.99738      8.57966         0.005146     -0.008845     -0.017331
      1.19831      2.05988     15.56301         0.005303     -0.012135      0.015071
      3.58222      6.21276      5.09111        -0.002825     -0.008006      0.002071
      3.50224      6.02934     12.05101         0.007527     -0.002887     -0.011303
      3.58431      6.20950     18.95359         0.002158     -0.001889      0.000204
      7.17277      0.01662      1.65886        -0.000694      0.000454      0.001280
      7.10980      0.01967      8.53179        -0.000695     -0.004018     -0.018439
      7.16428      0.00361     15.52645         0.005766      0.003463      0.005694
      2.39445      0.01789      5.08850        -0.003702     -0.002589      0.003312
      2.64296     -0.01080     12.04014         0.007370      0.004008      0.000284
      2.40021      0.00654     18.95800         0.000954     -0.000312      0.004428
     -3.56987      6.21491      1.64715        -0.002122     -0.001696      0.001823
     -3.48700      6.19579      8.48734        -0.040463     -0.007356     -0.009929
      5.96249      6.21399     15.50864        -0.004831      0.003716     -0.000156
     -1.18478      2.06889      5.10585        -0.006094     -0.005615      0.004541
      8.03894      2.28781     12.06314        -0.056265      0.012146      0.002082
     -1.19165      2.08272     18.96778        -0.002036      0.000233      0.005859
      0.03439      5.50389      6.82582        -0.001462     -0.008375      0.002964
      0.01972      5.47024     13.83083         0.004100     -0.016123     -0.007995
      0.01836      5.52025     20.68778         0.000335     -0.003428      0.004075
      4.74403      2.85630      6.79245        -0.010185      0.002992     -0.001311
      4.74088      2.77158     13.78770        -0.006178     -0.002144      0.014618
      4.77389      2.78287     20.66209        -0.000998      0.001224      0.004130
      4.80127      2.75877      3.38218        -0.000031     -0.004983      0.002689
      4.76297      2.72399     10.25501        -0.006422     -0.010227     -0.002035
      4.79048      2.75045     17.25261         0.002771     -0.006952      0.009212
      0.00086      5.56200      3.36205        -0.003672     -0.000409      0.005036
     -0.00203      5.58183     10.28219        -0.003800      0.009645     -0.007943
     -0.01083      5.52778     17.23472        -0.000450      0.000704      0.001955
      3.68784      0.27105      1.65792        -0.001032      0.010868     -0.000152
      3.65621      0.25610      8.56489         0.016590      0.007851     -0.010951
      3.66991      0.24108     15.48518         0.007103      0.015396      0.008341
      1.11983      8.05164      5.13783        -0.003050      0.010821     -0.004778
      1.17563      8.00283     12.05987         0.024423      0.008093      0.004063
      1.10953      8.03053     18.95459        -0.000686      0.014077      0.001872
      7.51523      3.06962      1.67374        -0.012034     -0.007557      0.003241
      7.51368      3.06731      8.60031        -0.016823     -0.006696     -0.002275
      7.48484      3.06171     15.51161        -0.028096     -0.008148      0.013856
     -2.68997      5.22657      5.09362        -0.017395     -0.010925     -0.001635
     -2.75230      5.27654     12.02596        -0.015500      0.004050     -0.003704
     -2.71750      5.22672     18.94407        -0.015329     -0.007459     -0.001703
      3.16794      4.98495      1.67225         0.009889     -0.006543      0.001022
      3.15439      4.97880      8.58763         0.000550     -0.024972      0.001713
      3.15376      4.95459     15.50136         0.018900     -0.016660      0.002027
      1.62470      3.31099      5.13705         0.006402     -0.013845     -0.005265
      1.55839      3.15574     12.06388        -0.001877     -0.046512      0.010812
      1.62464      3.31694     18.95359         0.014412     -0.006690      0.004184
     -4.77600      8.23856      6.35001        -0.010961     -0.011212      0.006507
      0.16976      0.44865     12.97840         0.007848      0.088962     -0.026362
      0.00810      0.00727     20.14643        -0.000488     -0.002368      0.001845
      0.01077      0.00536      2.88373        -0.002558     -0.003087      0.002244
      0.26184      0.70112     11.39780         0.038187      0.155857      0.011992
      4.77080      8.26931     16.70437        -0.003889     -0.005824      0.014749
      4.44093      7.53480      9.64415         0.070362      0.189547      0.035955
 -----------------------------------------------------------------------------------
    total drift:                               -0.001364     -0.002861     -0.006044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.48746938 eV

  energy  without entropy=     -941.48746938  energy(sigma->0) =     -941.48746938
 
 d Force = 0.2478499E-02[ 0.228E-02, 0.268E-02]  d Energy = 0.2481315E-02-0.282E-05
 d Force =-0.6047143E-01[-0.620E-01,-0.590E-01]  d Ewald  =-0.6047040E-01-0.103E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79969     -4.56987     -0.33059
     -4.56987    -51.54710     -0.81574
     -0.33059     -0.81574    -49.32406
  FORCES: max atom, RMS     0.205358    0.035390
  FORCE total and by dimension    0.408135    0.189547
  Stress total and by dimension   86.687327   51.547096
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.804E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4224
 eigenvalue spectrum of G is  0.1306  2.7142


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.66 KBytes
  max/ min on nodes  :       5755.36       4786.23

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.54: real time    9.59


----------------------------------------- Iteration   48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.5832210E-02  (-0.9728552E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8767075 magnetization 

 Broyden mixing:
  rms(total) = 0.20735E-01    rms(broyden)= 0.20569E-01
  rms(prec ) = 0.21143E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.28058637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82610304
  PAW double counting   =    101756.10388857  -101752.44603611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.97372109
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49330163 eV

  energy without entropy =     -941.49330163  energy(sigma->0) =     -941.49330163


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2098583E-02  (-0.2400660E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8768929 magnetization 

 Broyden mixing:
  rms(total) = 0.10631E-01    rms(broyden)= 0.10599E-01
  rms(prec ) = 0.11099E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9279
  0.9279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.30002875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82704939
  PAW double counting   =    101756.69122636  -101753.03223537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95846218
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49540022 eV

  energy without entropy =     -941.49540022  energy(sigma->0) =     -941.49540022


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5051
 total energy-change (2. order) : 0.1989658E-03  (-0.6488380E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8768148 magnetization 

 Broyden mixing:
  rms(total) = 0.66846E-02    rms(broyden)= 0.66810E-02
  rms(prec ) = 0.69929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6238
  1.0184  2.2292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.32534086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82861406
  PAW double counting   =    101756.62959067  -101752.96985068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93526475
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49520125 eV

  energy without entropy =     -941.49520125  energy(sigma->0) =     -941.49520125


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.2947272E-04  (-0.6252065E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8766715 magnetization 

 Broyden mixing:
  rms(total) = 0.22396E-02    rms(broyden)= 0.22366E-02
  rms(prec ) = 0.23803E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3610
  2.1956  0.9437  0.9437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.35229279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83020388
  PAW double counting   =    101756.37118359  -101752.71008913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91122765
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49517178 eV

  energy without entropy =     -941.49517178  energy(sigma->0) =     -941.49517178


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5453
 total energy-change (2. order) : 0.1846996E-04  (-0.3395865E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8766591 magnetization 

 Broyden mixing:
  rms(total) = 0.94379E-03    rms(broyden)= 0.94342E-03
  rms(prec ) = 0.99809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3823
  2.2857  1.1504  1.1504  0.9426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.34898746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82997721
  PAW double counting   =    101756.31291255  -101752.65173348
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91437245
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49515331 eV

  energy without entropy =     -941.49515331  energy(sigma->0) =     -941.49515331


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  5094
 total energy-change (2. order) : 0.1900917E-06  (-0.1889155E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8767029 magnetization 

 Broyden mixing:
  rms(total) = 0.41807E-03    rms(broyden)= 0.41742E-03
  rms(prec ) = 0.44454E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4478
  2.4766  1.0467  1.0467  1.3344  1.3344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.34654967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82981578
  PAW double counting   =    101756.22220726  -101752.56080796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91686885
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49515312 eV

  energy without entropy =     -941.49515312  energy(sigma->0) =     -941.49515312


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   48(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4253
 total energy-change (2. order) :-0.2972229E-06  (-0.6834668E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8767029 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.79135016
  -Hartree energ DENC   =    -17301.34869823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.82999497
  PAW double counting   =    101756.20990802  -101752.54836179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91504671
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49515342 eV

  energy without entropy =     -941.49515342  energy(sigma->0) =     -941.49515342


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2418       2 -71.5764       3 -71.5868       4 -71.3409       5 -71.8233
       6 -71.2525       7 -71.2287       8 -71.5554       9 -71.6422      10 -71.3644
      11 -71.7296      12 -71.2539      13 -71.2440      14 -71.5019      15 -71.6283
      16 -71.3140      17 -71.8129      18 -71.2505      19 -71.2962      20 -71.8196
      21 -71.3350      22 -71.2171      23 -71.6239      24 -71.4619      25 -71.3265
      26 -71.7518      27 -71.3266      28 -71.2060      29 -71.6793      30 -71.4795
      31 -71.2862      32 -71.9795      33 -71.3522      34 -71.2155      35 -71.6500
      36 -71.4752      37 -71.4505      38 -71.8104      39 -71.7794      40 -71.5705
      41 -72.0625      42 -71.5264      43 -71.4548      44 -71.7294      45 -71.7978
      46 -71.5743      47 -72.0125      48 -71.5321      49 -71.4607      50 -71.8107
      51 -71.7571      52 -71.5384      53 -72.1282      54 -71.5254      55 -71.4360
      56 -71.8008      57 -71.7217      58 -71.5181      59 -72.1739      60 -71.5026
      61 -71.4243      62 -71.7919      63 -71.7343      64 -71.5327      65 -72.0863
      66 -71.5015      67 -71.4345      68 -71.7156      69 -71.7499      70 -71.5303
      71 -72.1274      72 -71.5064      73 -70.9060      74 -71.1970      75 -71.1792
      76 -71.0147      77 -74.4446      78 -70.9693      79 -44.3195      80 -44.8689
      81 -44.5068      82 -44.4241      83 -45.2120      84 -44.3935      85 -44.3149
      86 -44.6019      87 -44.5708      88 -44.4315      89 -45.0112      90 -44.3779
      91 -44.3087      92 -44.6794      93 -44.5856      94 -44.4271      95 -45.1077
      96 -44.3728      97 -44.8742      98 -45.0300      99 -44.6513     100 -44.6875
     101 -45.0287     102 -44.5732     103 -44.6941     104 -45.1266     105 -44.8009
     106 -44.5828     107 -45.0016     108 -44.7316     109 -86.2731     110 -86.6332
     111 -86.5658     112 -86.3599     113 -86.9052     114 -86.3393     115 -86.2656
     116 -86.6399     117 -86.5877     118 -86.3788     119 -86.8340     120 -86.3377
     121 -86.2728     122 -86.5913     123 -86.5930     124 -86.3656     125 -86.9283
     126 -86.3443     127 -35.7315     128 -38.0716     129 -35.6808     130 -35.6353
     131 -37.7317     132 -35.8718     133 -36.0062
 
 
 
 E-fermi :   2.2810     XC(G=0): -10.0044     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3321      2.00000
      2     -36.2556      2.00000
      3     -36.2338      2.00000
      4     -36.1581      2.00000
      5     -36.1533      2.00000
      6     -36.1458      2.00000
      7     -36.1237      2.00000
      8     -35.9800      2.00000
      9     -35.9765      2.00000
     10     -35.9133      2.00000
     11     -35.8504      2.00000
     12     -35.8198      2.00000
     13     -35.8055      2.00000
     14     -35.7992      2.00000
     15     -35.7630      2.00000
     16     -35.7322      2.00000
     17     -35.7104      2.00000
     18     -35.7020      2.00000
     19     -35.6979      2.00000
     20     -35.6918      2.00000
     21     -35.6407      2.00000
     22     -35.5546      2.00000
     23     -35.5496      2.00000
     24     -35.5476      2.00000
     25     -35.5176      2.00000
     26     -35.5029      2.00000
     27     -35.4980      2.00000
     28     -35.4430      2.00000
     29     -35.4388      2.00000
     30     -35.4334      2.00000
     31     -19.1733      2.00000
     32     -18.6454      2.00000
     33     -18.5636      2.00000
     34     -18.4954      2.00000
     35     -18.3594      2.00000
     36     -18.3356      2.00000
     37     -18.3159      2.00000
     38     -18.2749      2.00000
     39     -18.2338      2.00000
     40     -18.2141      2.00000
     41     -18.1023      2.00000
     42     -18.0750      2.00000
     43     -18.0471      2.00000
     44     -18.0352      2.00000
     45     -18.0148      2.00000
     46     -18.0123      2.00000
     47     -17.9665      2.00000
     48     -17.8879      2.00000
     49     -17.8825      2.00000
     50     -17.6811      2.00000
     51     -17.5936      2.00000
     52     -17.5321      2.00000
     53     -17.5069      2.00000
     54     -17.4948      2.00000
     55     -17.4410      2.00000
     56     -17.4223      2.00000
     57     -17.3868      2.00000
     58     -17.3672      2.00000
     59     -17.3594      2.00000
     60     -17.3472      2.00000
     61     -17.3041      2.00000
     62     -17.2979      2.00000
     63     -17.2872      2.00000
     64     -17.2719      2.00000
     65     -17.2520      2.00000
     66     -17.2238      2.00000
     67     -17.1991      2.00000
     68     -17.1974      2.00000
     69     -17.1891      2.00000
     70     -17.1636      2.00000
     71     -17.1528      2.00000
     72     -17.1385      2.00000
     73     -17.1181      2.00000
     74     -17.1151      2.00000
     75     -17.0813      2.00000
     76     -17.0709      2.00000
     77     -17.0671      2.00000
     78     -17.0609      2.00000
     79     -17.0508      2.00000
     80     -17.0471      2.00000
     81     -17.0316      2.00000
     82     -17.0274      2.00000
     83     -17.0191      2.00000
     84     -16.9995      2.00000
     85     -16.9829      2.00000
     86     -16.9702      2.00000
     87     -16.9671      2.00000
     88     -16.9480      2.00000
     89     -16.9463      2.00000
     90     -16.9422      2.00000
     91     -16.9346      2.00000
     92     -16.9154      2.00000
     93     -16.9071      2.00000
     94     -16.8968      2.00000
     95     -16.8783      2.00000
     96     -16.8673      2.00000
     97     -16.8657      2.00000
     98     -16.8550      2.00000
     99     -16.8527      2.00000
    100     -16.8428      2.00000
    101     -16.8297      2.00000
    102     -16.8230      2.00000
    103     -16.8168      2.00000
    104     -16.8015      2.00000
    105     -16.7892      2.00000
    106     -16.7788      2.00000
    107     -16.7665      2.00000
    108     -16.7645      2.00000
    109     -16.7589      2.00000
    110     -16.7516      2.00000
    111     -16.7336      2.00000
    112     -16.7218      2.00000
    113     -16.7006      2.00000
    114     -16.6951      2.00000
    115     -16.6925      2.00000
    116     -16.6829      2.00000
    117     -16.6778      2.00000
    118     -16.6748      2.00000
    119     -16.6622      2.00000
    120     -16.6601      2.00000
    121     -16.6403      2.00000
    122     -16.6297      2.00000
    123     -16.6023      2.00000
    124     -16.5994      2.00000
    125     -16.5830      2.00000
    126     -16.5765      2.00000
    127     -16.5647      2.00000
    128     -16.5621      2.00000
    129     -16.5495      2.00000
    130     -16.5450      2.00000
    131     -16.5409      2.00000
    132     -16.4773      2.00000
    133     -16.4706      2.00000
    134     -16.4511      2.00000
    135     -16.4315      2.00000
    136     -16.4289      2.00000
    137     -16.4049      2.00000
    138     -16.3523      2.00000
    139     -16.3465      2.00000
    140     -15.7562      2.00000
    141     -15.6884      2.00000
    142     -15.6779      2.00000
    143     -15.6560      2.00000
    144     -15.5665      2.00000
    145     -15.5087      2.00000
    146     -15.4734      2.00000
    147     -15.4483      2.00000
    148     -15.4192      2.00000
    149     -15.4007      2.00000
    150     -15.3874      2.00000
    151     -15.3678      2.00000
    152     -15.3648      2.00000
    153     -15.3589      2.00000
    154     -15.3459      2.00000
    155     -15.3101      2.00000
    156     -15.2904      2.00000
    157     -15.2786      2.00000
    158     -15.2442      2.00000
    159     -15.2332      2.00000
    160     -15.2021      2.00000
    161     -15.1964      2.00000
    162     -15.1869      2.00000
    163     -15.1801      2.00000
    164     -15.1763      2.00000
    165     -15.1668      2.00000
    166     -15.1557      2.00000
    167     -15.1456      2.00000
    168     -15.1327      2.00000
    169     -15.1251      2.00000
    170     -15.0960      2.00000
    171     -15.0909      2.00000
    172     -15.0687      2.00000
    173     -15.0608      2.00000
    174     -15.0590      2.00000
    175     -15.0207      2.00000
    176     -14.9877      2.00000
    177     -14.9720      2.00000
    178     -14.9694      2.00000
    179     -14.9566      2.00000
    180     -14.9520      2.00000
    181     -14.9399      2.00000
    182     -14.9342      2.00000
    183     -14.9329      2.00000
    184     -14.9312      2.00000
    185     -14.8949      2.00000
    186     -14.8568      2.00000
    187     -14.8536      2.00000
    188     -14.8397      2.00000
    189     -14.8353      2.00000
    190     -14.8279      2.00000
    191     -14.7689      2.00000
    192     -14.7635      2.00000
    193     -14.7588      2.00000
    194     -14.7453      2.00000
    195     -14.7275      2.00000
    196     -14.5788      2.00000
    197     -14.5381      2.00000
    198     -14.4557      2.00000
    199      -6.9094      2.00000
    200      -5.5145      2.00000
    201      -5.2695      2.00000
    202      -5.2059      2.00000
    203      -5.1646      2.00000
    204      -5.1139      2.00000
    205      -4.9899      2.00000
    206      -4.9578      2.00000
    207      -4.9427      2.00000
    208      -4.9255      2.00000
    209      -4.9133      2.00000
    210      -4.8160      2.00000
    211      -4.7382      2.00000
    212      -4.7314      2.00000
    213      -4.6795      2.00000
    214      -4.6697      2.00000
    215      -4.6461      2.00000
    216      -4.5926      2.00000
    217      -4.5886      2.00000
    218      -3.6493      2.00000
    219      -3.3460      2.00000
    220      -3.3188      2.00000
    221      -3.2337      2.00000
    222      -3.1605      2.00000
    223      -3.0893      2.00000
    224      -3.0826      2.00000
    225      -3.0678      2.00000
    226      -3.0628      2.00000
    227      -3.0336      2.00000
    228      -3.0022      2.00000
    229      -2.9504      2.00000
    230      -2.9354      2.00000
    231      -2.9104      2.00000
    232      -2.8886      2.00000
    233      -2.8548      2.00000
    234      -2.8491      2.00000
    235      -2.8362      2.00000
    236      -2.8330      2.00000
    237      -2.8186      2.00000
    238      -2.8074      2.00000
    239      -2.7906      2.00000
    240      -2.7817      2.00000
    241      -2.7596      2.00000
    242      -2.7499      2.00000
    243      -2.7287      2.00000
    244      -2.7176      2.00000
    245      -2.6713      2.00000
    246      -2.6632      2.00000
    247      -2.6558      2.00000
    248      -2.6340      2.00000
    249      -2.6283      2.00000
    250      -2.6122      2.00000
    251      -2.6036      2.00000
    252      -2.5715      2.00000
    253      -2.5604      2.00000
    254      -2.5335      2.00000
    255      -2.5306      2.00000
    256      -2.5217      2.00000
    257      -2.4738      2.00000
    258      -2.4624      2.00000
    259      -2.4498      2.00000
    260      -2.4421      2.00000
    261      -2.3688      2.00000
    262      -2.3576      2.00000
    263      -2.3519      2.00000
    264      -2.3481      2.00000
    265      -2.3338      2.00000
    266      -2.3092      2.00000
    267      -2.2950      2.00000
    268      -2.2852      2.00000
    269      -2.2763      2.00000
    270      -2.2053      2.00000
    271      -2.1976      2.00000
    272      -2.1917      2.00000
    273      -2.1680      2.00000
    274      -2.1664      2.00000
    275      -2.1202      2.00000
    276      -1.9698      2.00000
    277      -1.7090      2.00000
    278      -1.6553      2.00000
    279      -1.3418      2.00000
    280      -1.2656      2.00000
    281      -1.1044      2.00000
    282      -1.0829      2.00000
    283      -1.0361      2.00000
    284      -1.0071      2.00000
    285      -0.9272      2.00000
    286      -0.9003      2.00000
    287      -0.8787      2.00000
    288      -0.8544      2.00000
    289      -0.8398      2.00000
    290      -0.8174      2.00000
    291      -0.7582      2.00000
    292      -0.7543      2.00000
    293      -0.7293      2.00000
    294      -0.7029      2.00000
    295      -0.6830      2.00000
    296      -0.6666      2.00000
    297      -0.6386      2.00000
    298      -0.6226      2.00000
    299      -0.6030      2.00000
    300      -0.5905      2.00000
    301      -0.5857      2.00000
    302      -0.5723      2.00000
    303      -0.5350      2.00000
    304      -0.5251      2.00000
    305      -0.5184      2.00000
    306      -0.5085      2.00000
    307      -0.4502      2.00000
    308      -0.4364      2.00000
    309      -0.4185      2.00000
    310      -0.4106      2.00000
    311      -0.4087      2.00000
    312      -0.3991      2.00000
    313      -0.3975      2.00000
    314      -0.3780      2.00000
    315      -0.3633      2.00000
    316      -0.3507      2.00000
    317      -0.3068      2.00000
    318      -0.2923      2.00000
    319      -0.2815      2.00000
    320      -0.2749      2.00000
    321      -0.2499      2.00000
    322      -0.2409      2.00000
    323      -0.2360      2.00000
    324      -0.2323      2.00000
    325      -0.1795      2.00000
    326      -0.1764      2.00000
    327      -0.1481      2.00000
    328      -0.1263      2.00000
    329      -0.1097      2.00000
    330      -0.0992      2.00000
    331      -0.0961      2.00000
    332      -0.0859      2.00000
    333      -0.0695      2.00000
    334      -0.0653      2.00000
    335      -0.0364      2.00000
    336       0.0020      2.00000
    337       0.0050      2.00000
    338       0.0227      2.00000
    339       0.0853      2.00000
    340       0.1067      2.00000
    341       0.1193      2.00000
    342       0.1255      2.00000
    343       0.1416      2.00000
    344       0.1573      2.00000
    345       0.1904      2.00000
    346       0.2096      2.00000
    347       0.2210      2.00000
    348       0.2359      2.00000
    349       0.2581      2.00000
    350       0.2640      2.00000
    351       0.2806      2.00000
    352       0.2880      2.00000
    353       0.3024      2.00000
    354       0.3167      2.00000
    355       0.3704      2.00000
    356       0.3710      2.00000
    357       0.4013      2.00000
    358       0.4060      2.00000
    359       0.4227      2.00000
    360       0.4313      2.00000
    361       0.4439      2.00000
    362       0.4495      2.00000
    363       0.5211      2.00000
    364       0.5233      2.00000
    365       0.5675      2.00000
    366       0.6466      2.00000
    367       0.6497      2.00000
    368       0.7679      2.00000
    369       0.7787      2.00000
    370       0.8538      2.00000
    371       0.8916      2.00000
    372       0.8975      2.00000
    373       0.9384      2.00000
    374       0.9723      2.00000
    375       0.9948      2.00000
    376       1.0134      2.00000
    377       1.0377      2.00000
    378       1.0430      2.00000
    379       1.0643      2.00000
    380       1.0887      2.00000
    381       1.1065      2.00000
    382       1.1217      2.00000
    383       1.1332      2.00000
    384       1.1539      2.00000
    385       1.1648      2.00000
    386       1.1677      2.00000
    387       1.2048      2.00000
    388       1.2210      2.00000
    389       1.2391      2.00000
    390       1.2469      2.00000
    391       1.2539      2.00000
    392       1.2706      2.00000
    393       1.2848      2.00000
    394       1.2908      2.00000
    395       1.3293      2.00000
    396       1.3474      2.00000
    397       1.3675      2.00000
    398       1.3967      2.00000
    399       1.4263      2.00000
    400       1.4376      2.00000
    401       1.4428      2.00000
    402       1.4588      2.00000
    403       1.4683      2.00000
    404       1.4729      2.00000
    405       1.4783      2.00000
    406       1.4976      2.00000
    407       1.5061      2.00000
    408       1.5412      2.00000
    409       1.5593      2.00000
    410       1.5685      2.00000
    411       1.5740      2.00000
    412       1.5871      2.00000
    413       1.5989      2.00000
    414       1.6034      2.00000
    415       1.6485      2.00000
    416       1.6526      2.00000
    417       1.6614      2.00000
    418       1.6897      2.00000
    419       1.7111      2.00000
    420       1.7396      2.00000
    421       1.7516      2.00000
    422       1.7784      2.00000
    423       1.7974      2.00000
    424       1.8185      2.00000
    425       1.8268      2.00000
    426       1.8781      2.00000
    427       1.9101      2.00000
    428       1.9129      2.00000
    429       1.9210      2.00000
    430       1.9885      2.00000
    431       1.9911      2.00000
    432       2.0069      2.00000
    433       6.8019      0.00000
    434       7.5829      0.00000
    435       7.7291      0.00000
    436       8.0751      0.00000
    437       8.1401      0.00000
    438       8.1707      0.00000
    439       8.2102      0.00000
    440       8.4247      0.00000
    441       8.4629      0.00000
    442       8.4717      0.00000
    443       8.5389      0.00000
    444       8.5467      0.00000
    445       8.5495      0.00000
    446       8.5733      0.00000
    447       8.5867      0.00000
    448       8.6105      0.00000
    449       8.6484      0.00000
    450       8.6764      0.00000
    451       8.7098      0.00000
    452       8.7384      0.00000
    453       8.7567      0.00000
    454       8.7674      0.00000
    455       8.8374      0.00000
    456       8.8493      0.00000
    457       8.8646      0.00000
    458       8.8974      0.00000
    459       8.9166      0.00000
    460       8.9341      0.00000
    461       8.9387      0.00000
    462       8.9503      0.00000
    463       8.9538      0.00000
    464       8.9722      0.00000
    465       8.9917      0.00000
    466       9.0072      0.00000
    467       9.0278      0.00000
    468       9.0599      0.00000
    469       9.0927      0.00000
    470       9.1351      0.00000
    471       9.1497      0.00000
    472       9.1585      0.00000
    473       9.1744      0.00000
    474       9.2005      0.00000
    475       9.2148      0.00000
    476       9.2304      0.00000
    477       9.2553      0.00000
    478       9.2726      0.00000
    479       9.2799      0.00000
    480       9.2901      0.00000
    481       9.3012      0.00000
    482       9.3114      0.00000
    483       9.3231      0.00000
    484       9.3357      0.00000
    485       9.3632      0.00000
    486       9.3752      0.00000
    487       9.4024      0.00000
    488       9.4399      0.00000
    489       9.4407      0.00000
    490       9.4516      0.00000
    491       9.4599      0.00000
    492       9.4776      0.00000
    493       9.4896      0.00000
    494       9.4965      0.00000
    495       9.5107      0.00000
    496       9.5214      0.00000
    497       9.5283      0.00000
    498       9.5465      0.00000
    499       9.5842      0.00000
    500       9.5940      0.00000
    501       9.5988      0.00000
    502       9.6261      0.00000
    503       9.6322      0.00000
    504       9.6457      0.00000
    505       9.6583      0.00000
    506       9.6720      0.00000
    507       9.6780      0.00000
    508       9.7001      0.00000
    509       9.7057      0.00000
    510       9.7328      0.00000
    511       9.7451      0.00000
    512       9.7550      0.00000
    513       9.7660      0.00000
    514       9.7679      0.00000
    515       9.7955      0.00000
    516       9.8042      0.00000
    517       9.8148      0.00000
    518       9.8353      0.00000
    519       9.8475      0.00000
    520       9.8562      0.00000
    521       9.8786      0.00000
    522       9.8915      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3321      2.00000
      2     -36.2556      2.00000
      3     -36.2338      2.00000
      4     -36.1581      2.00000
      5     -36.1533      2.00000
      6     -36.1458      2.00000
      7     -36.1237      2.00000
      8     -35.9800      2.00000
      9     -35.9765      2.00000
     10     -35.9133      2.00000
     11     -35.8504      2.00000
     12     -35.8198      2.00000
     13     -35.8055      2.00000
     14     -35.7992      2.00000
     15     -35.7630      2.00000
     16     -35.7322      2.00000
     17     -35.7104      2.00000
     18     -35.7020      2.00000
     19     -35.6979      2.00000
     20     -35.6918      2.00000
     21     -35.6407      2.00000
     22     -35.5546      2.00000
     23     -35.5496      2.00000
     24     -35.5476      2.00000
     25     -35.5176      2.00000
     26     -35.5029      2.00000
     27     -35.4980      2.00000
     28     -35.4430      2.00000
     29     -35.4388      2.00000
     30     -35.4334      2.00000
     31     -19.1841      2.00000
     32     -18.6721      2.00000
     33     -18.5264      2.00000
     34     -18.4609      2.00000
     35     -18.3865      2.00000
     36     -18.3360      2.00000
     37     -18.3179      2.00000
     38     -18.2697      2.00000
     39     -18.2300      2.00000
     40     -18.1918      2.00000
     41     -18.1180      2.00000
     42     -18.0970      2.00000
     43     -18.0571      2.00000
     44     -18.0360      2.00000
     45     -18.0094      2.00000
     46     -17.9973      2.00000
     47     -17.9753      2.00000
     48     -17.9077      2.00000
     49     -17.8557      2.00000
     50     -17.6375      2.00000
     51     -17.6261      2.00000
     52     -17.5352      2.00000
     53     -17.4885      2.00000
     54     -17.4786      2.00000
     55     -17.4586      2.00000
     56     -17.4401      2.00000
     57     -17.3898      2.00000
     58     -17.3698      2.00000
     59     -17.3329      2.00000
     60     -17.3279      2.00000
     61     -17.3229      2.00000
     62     -17.3010      2.00000
     63     -17.2848      2.00000
     64     -17.2544      2.00000
     65     -17.2365      2.00000
     66     -17.2205      2.00000
     67     -17.2055      2.00000
     68     -17.1909      2.00000
     69     -17.1878      2.00000
     70     -17.1729      2.00000
     71     -17.1631      2.00000
     72     -17.1524      2.00000
     73     -17.1253      2.00000
     74     -17.1032      2.00000
     75     -17.0955      2.00000
     76     -17.0860      2.00000
     77     -17.0745      2.00000
     78     -17.0596      2.00000
     79     -17.0584      2.00000
     80     -17.0418      2.00000
     81     -17.0323      2.00000
     82     -17.0188      2.00000
     83     -17.0175      2.00000
     84     -17.0050      2.00000
     85     -16.9853      2.00000
     86     -16.9784      2.00000
     87     -16.9741      2.00000
     88     -16.9574      2.00000
     89     -16.9509      2.00000
     90     -16.9374      2.00000
     91     -16.9317      2.00000
     92     -16.9202      2.00000
     93     -16.9111      2.00000
     94     -16.8903      2.00000
     95     -16.8875      2.00000
     96     -16.8766      2.00000
     97     -16.8672      2.00000
     98     -16.8549      2.00000
     99     -16.8509      2.00000
    100     -16.8414      2.00000
    101     -16.8226      2.00000
    102     -16.8143      2.00000
    103     -16.8115      2.00000
    104     -16.7978      2.00000
    105     -16.7853      2.00000
    106     -16.7781      2.00000
    107     -16.7674      2.00000
    108     -16.7648      2.00000
    109     -16.7508      2.00000
    110     -16.7425      2.00000
    111     -16.7377      2.00000
    112     -16.7221      2.00000
    113     -16.7158      2.00000
    114     -16.7063      2.00000
    115     -16.7001      2.00000
    116     -16.6968      2.00000
    117     -16.6855      2.00000
    118     -16.6762      2.00000
    119     -16.6602      2.00000
    120     -16.6382      2.00000
    121     -16.6284      2.00000
    122     -16.6208      2.00000
    123     -16.6036      2.00000
    124     -16.5884      2.00000
    125     -16.5866      2.00000
    126     -16.5808      2.00000
    127     -16.5748      2.00000
    128     -16.5592      2.00000
    129     -16.5495      2.00000
    130     -16.5454      2.00000
    131     -16.5347      2.00000
    132     -16.4948      2.00000
    133     -16.4727      2.00000
    134     -16.4452      2.00000
    135     -16.4355      2.00000
    136     -16.4102      2.00000
    137     -16.3977      2.00000
    138     -16.3683      2.00000
    139     -16.3446      2.00000
    140     -15.7629      2.00000
    141     -15.6998      2.00000
    142     -15.6677      2.00000
    143     -15.6258      2.00000
    144     -15.5524      2.00000
    145     -15.5031      2.00000
    146     -15.4837      2.00000
    147     -15.4607      2.00000
    148     -15.4418      2.00000
    149     -15.4090      2.00000
    150     -15.3802      2.00000
    151     -15.3733      2.00000
    152     -15.3626      2.00000
    153     -15.3497      2.00000
    154     -15.3331      2.00000
    155     -15.3072      2.00000
    156     -15.2954      2.00000
    157     -15.2855      2.00000
    158     -15.2450      2.00000
    159     -15.2272      2.00000
    160     -15.2165      2.00000
    161     -15.2090      2.00000
    162     -15.1967      2.00000
    163     -15.1879      2.00000
    164     -15.1782      2.00000
    165     -15.1745      2.00000
    166     -15.1663      2.00000
    167     -15.1477      2.00000
    168     -15.1380      2.00000
    169     -15.1171      2.00000
    170     -15.0948      2.00000
    171     -15.0756      2.00000
    172     -15.0731      2.00000
    173     -15.0529      2.00000
    174     -15.0432      2.00000
    175     -15.0341      2.00000
    176     -15.0151      2.00000
    177     -15.0048      2.00000
    178     -14.9852      2.00000
    179     -14.9773      2.00000
    180     -14.9580      2.00000
    181     -14.9318      2.00000
    182     -14.9201      2.00000
    183     -14.9153      2.00000
    184     -14.8966      2.00000
    185     -14.8850      2.00000
    186     -14.8679      2.00000
    187     -14.8553      2.00000
    188     -14.8447      2.00000
    189     -14.8253      2.00000
    190     -14.7969      2.00000
    191     -14.7725      2.00000
    192     -14.7663      2.00000
    193     -14.7538      2.00000
    194     -14.7295      2.00000
    195     -14.7152      2.00000
    196     -14.5675      2.00000
    197     -14.5271      2.00000
    198     -14.4593      2.00000
    199      -6.9100      2.00000
    200      -5.4340      2.00000
    201      -5.3159      2.00000
    202      -5.2253      2.00000
    203      -5.0962      2.00000
    204      -5.0727      2.00000
    205      -5.0029      2.00000
    206      -4.9779      2.00000
    207      -4.9599      2.00000
    208      -4.9311      2.00000
    209      -4.8822      2.00000
    210      -4.8017      2.00000
    211      -4.7931      2.00000
    212      -4.7493      2.00000
    213      -4.7022      2.00000
    214      -4.6782      2.00000
    215      -4.6617      2.00000
    216      -4.6041      2.00000
    217      -4.5370      2.00000
    218      -3.7778      2.00000
    219      -3.4326      2.00000
    220      -3.3954      2.00000
    221      -3.2738      2.00000
    222      -3.1965      2.00000
    223      -3.1404      2.00000
    224      -3.1117      2.00000
    225      -3.0981      2.00000
    226      -3.0789      2.00000
    227      -3.0533      2.00000
    228      -3.0145      2.00000
    229      -2.9842      2.00000
    230      -2.9635      2.00000
    231      -2.9576      2.00000
    232      -2.9331      2.00000
    233      -2.9300      2.00000
    234      -2.9044      2.00000
    235      -2.8612      2.00000
    236      -2.8129      2.00000
    237      -2.7897      2.00000
    238      -2.7793      2.00000
    239      -2.7741      2.00000
    240      -2.7585      2.00000
    241      -2.7351      2.00000
    242      -2.7293      2.00000
    243      -2.7214      2.00000
    244      -2.7011      2.00000
    245      -2.6860      2.00000
    246      -2.6708      2.00000
    247      -2.6559      2.00000
    248      -2.6336      2.00000
    249      -2.6277      2.00000
    250      -2.5908      2.00000
    251      -2.5891      2.00000
    252      -2.5756      2.00000
    253      -2.5645      2.00000
    254      -2.5389      2.00000
    255      -2.5145      2.00000
    256      -2.4931      2.00000
    257      -2.4816      2.00000
    258      -2.4507      2.00000
    259      -2.4450      2.00000
    260      -2.4020      2.00000
    261      -2.3828      2.00000
    262      -2.3714      2.00000
    263      -2.3431      2.00000
    264      -2.3349      2.00000
    265      -2.2836      2.00000
    266      -2.2689      2.00000
    267      -2.2430      2.00000
    268      -2.2199      2.00000
    269      -2.1983      2.00000
    270      -2.1882      2.00000
    271      -2.1747      2.00000
    272      -2.1447      2.00000
    273      -2.1192      2.00000
    274      -2.0875      2.00000
    275      -2.0453      2.00000
    276      -1.9662      2.00000
    277      -1.7224      2.00000
    278      -1.6495      2.00000
    279      -1.2036      2.00000
    280      -1.1345      2.00000
    281      -1.0823      2.00000
    282      -1.0662      2.00000
    283      -0.9839      2.00000
    284      -0.9793      2.00000
    285      -0.9534      2.00000
    286      -0.8612      2.00000
    287      -0.8437      2.00000
    288      -0.8294      2.00000
    289      -0.7949      2.00000
    290      -0.7790      2.00000
    291      -0.7536      2.00000
    292      -0.7373      2.00000
    293      -0.7242      2.00000
    294      -0.7069      2.00000
    295      -0.6923      2.00000
    296      -0.6741      2.00000
    297      -0.6568      2.00000
    298      -0.6426      2.00000
    299      -0.6128      2.00000
    300      -0.6083      2.00000
    301      -0.5961      2.00000
    302      -0.5629      2.00000
    303      -0.5505      2.00000
    304      -0.5413      2.00000
    305      -0.5086      2.00000
    306      -0.4908      2.00000
    307      -0.4682      2.00000
    308      -0.4597      2.00000
    309      -0.4405      2.00000
    310      -0.4249      2.00000
    311      -0.3947      2.00000
    312      -0.3714      2.00000
    313      -0.3643      2.00000
    314      -0.3590      2.00000
    315      -0.3454      2.00000
    316      -0.3330      2.00000
    317      -0.3046      2.00000
    318      -0.2996      2.00000
    319      -0.2905      2.00000
    320      -0.2840      2.00000
    321      -0.2597      2.00000
    322      -0.2359      2.00000
    323      -0.2264      2.00000
    324      -0.2234      2.00000
    325      -0.2139      2.00000
    326      -0.1970      2.00000
    327      -0.1764      2.00000
    328      -0.1547      2.00000
    329      -0.1485      2.00000
    330      -0.1297      2.00000
    331      -0.1185      2.00000
    332      -0.1111      2.00000
    333      -0.0735      2.00000
    334      -0.0631      2.00000
    335      -0.0472      2.00000
    336      -0.0080      2.00000
    337       0.0112      2.00000
    338       0.0151      2.00000
    339       0.0407      2.00000
    340       0.0457      2.00000
    341       0.0646      2.00000
    342       0.0865      2.00000
    343       0.0962      2.00000
    344       0.1200      2.00000
    345       0.1558      2.00000
    346       0.1726      2.00000
    347       0.2007      2.00000
    348       0.2194      2.00000
    349       0.2334      2.00000
    350       0.2415      2.00000
    351       0.2572      2.00000
    352       0.2811      2.00000
    353       0.3043      2.00000
    354       0.3342      2.00000
    355       0.3461      2.00000
    356       0.3764      2.00000
    357       0.4133      2.00000
    358       0.4253      2.00000
    359       0.4603      2.00000
    360       0.4740      2.00000
    361       0.4886      2.00000
    362       0.5303      2.00000
    363       0.5504      2.00000
    364       0.5633      2.00000
    365       0.6482      2.00000
    366       0.6795      2.00000
    367       0.6979      2.00000
    368       0.7182      2.00000
    369       0.7236      2.00000
    370       0.7912      2.00000
    371       0.8538      2.00000
    372       0.8851      2.00000
    373       0.9348      2.00000
    374       0.9625      2.00000
    375       0.9891      2.00000
    376       1.0248      2.00000
    377       1.0630      2.00000
    378       1.0828      2.00000
    379       1.1008      2.00000
    380       1.1081      2.00000
    381       1.1249      2.00000
    382       1.1464      2.00000
    383       1.1552      2.00000
    384       1.1639      2.00000
    385       1.2082      2.00000
    386       1.2220      2.00000
    387       1.2310      2.00000
    388       1.2504      2.00000
    389       1.2544      2.00000
    390       1.2599      2.00000
    391       1.2843      2.00000
    392       1.2887      2.00000
    393       1.3020      2.00000
    394       1.3162      2.00000
    395       1.3353      2.00000
    396       1.3525      2.00000
    397       1.3673      2.00000
    398       1.3907      2.00000
    399       1.3990      2.00000
    400       1.4163      2.00000
    401       1.4264      2.00000
    402       1.4409      2.00000
    403       1.4548      2.00000
    404       1.4706      2.00000
    405       1.4759      2.00000
    406       1.4894      2.00000
    407       1.4908      2.00000
    408       1.5104      2.00000
    409       1.5143      2.00000
    410       1.5405      2.00000
    411       1.5541      2.00000
    412       1.5698      2.00000
    413       1.5953      2.00000
    414       1.6018      2.00000
    415       1.6169      2.00000
    416       1.6255      2.00000
    417       1.6414      2.00000
    418       1.6533      2.00000
    419       1.6911      2.00000
    420       1.7048      2.00000
    421       1.7172      2.00000
    422       1.7401      2.00000
    423       1.7655      2.00000
    424       1.7798      2.00000
    425       1.7934      2.00000
    426       1.8123      2.00000
    427       1.8351      2.00000
    428       1.8795      2.00000
    429       1.9319      2.00000
    430       1.9623      2.00000
    431       1.9932      2.00000
    432       2.0429      2.00000
    433       7.2200      0.00000
    434       7.9329      0.00000
    435       7.9836      0.00000
    436       8.0768      0.00000
    437       8.1006      0.00000
    438       8.1751      0.00000
    439       8.2445      0.00000
    440       8.3088      0.00000
    441       8.3753      0.00000
    442       8.4545      0.00000
    443       8.4725      0.00000
    444       8.5107      0.00000
    445       8.5476      0.00000
    446       8.5668      0.00000
    447       8.5920      0.00000
    448       8.6040      0.00000
    449       8.6468      0.00000
    450       8.6890      0.00000
    451       8.7026      0.00000
    452       8.7297      0.00000
    453       8.7602      0.00000
    454       8.7986      0.00000
    455       8.8170      0.00000
    456       8.8317      0.00000
    457       8.8603      0.00000
    458       8.8783      0.00000
    459       8.9062      0.00000
    460       8.9081      0.00000
    461       8.9363      0.00000
    462       8.9764      0.00000
    463       8.9973      0.00000
    464       9.0128      0.00000
    465       9.0220      0.00000
    466       9.0336      0.00000
    467       9.0795      0.00000
    468       9.0923      0.00000
    469       9.1098      0.00000
    470       9.1271      0.00000
    471       9.1486      0.00000
    472       9.1666      0.00000
    473       9.1860      0.00000
    474       9.1893      0.00000
    475       9.2025      0.00000
    476       9.2168      0.00000
    477       9.2253      0.00000
    478       9.2592      0.00000
    479       9.2614      0.00000
    480       9.2702      0.00000
    481       9.2915      0.00000
    482       9.3121      0.00000
    483       9.3183      0.00000
    484       9.3349      0.00000
    485       9.3637      0.00000
    486       9.3703      0.00000
    487       9.3869      0.00000
    488       9.4010      0.00000
    489       9.4052      0.00000
    490       9.4108      0.00000
    491       9.4175      0.00000
    492       9.4406      0.00000
    493       9.4606      0.00000
    494       9.4686      0.00000
    495       9.4901      0.00000
    496       9.5175      0.00000
    497       9.5239      0.00000
    498       9.5406      0.00000
    499       9.5488      0.00000
    500       9.5631      0.00000
    501       9.5730      0.00000
    502       9.5953      0.00000
    503       9.6042      0.00000
    504       9.6111      0.00000
    505       9.6160      0.00000
    506       9.6472      0.00000
    507       9.6514      0.00000
    508       9.6718      0.00000
    509       9.6809      0.00000
    510       9.6892      0.00000
    511       9.6928      0.00000
    512       9.7090      0.00000
    513       9.7211      0.00000
    514       9.7273      0.00000
    515       9.7674      0.00000
    516       9.7783      0.00000
    517       9.8046      0.00000
    518       9.8152      0.00000
    519       9.8259      0.00000
    520       9.8355      0.00000
    521       9.8477      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3321      2.00000
      2     -36.2556      2.00000
      3     -36.2338      2.00000
      4     -36.1581      2.00000
      5     -36.1533      2.00000
      6     -36.1458      2.00000
      7     -36.1237      2.00000
      8     -35.9800      2.00000
      9     -35.9765      2.00000
     10     -35.9133      2.00000
     11     -35.8504      2.00000
     12     -35.8198      2.00000
     13     -35.8055      2.00000
     14     -35.7992      2.00000
     15     -35.7630      2.00000
     16     -35.7322      2.00000
     17     -35.7104      2.00000
     18     -35.7020      2.00000
     19     -35.6979      2.00000
     20     -35.6918      2.00000
     21     -35.6407      2.00000
     22     -35.5546      2.00000
     23     -35.5496      2.00000
     24     -35.5476      2.00000
     25     -35.5176      2.00000
     26     -35.5029      2.00000
     27     -35.4980      2.00000
     28     -35.4430      2.00000
     29     -35.4388      2.00000
     30     -35.4334      2.00000
     31     -19.1830      2.00000
     32     -18.6642      2.00000
     33     -18.5573      2.00000
     34     -18.4416      2.00000
     35     -18.3749      2.00000
     36     -18.3412      2.00000
     37     -18.3348      2.00000
     38     -18.2552      2.00000
     39     -18.2315      2.00000
     40     -18.1934      2.00000
     41     -18.1254      2.00000
     42     -18.0971      2.00000
     43     -18.0482      2.00000
     44     -18.0295      2.00000
     45     -18.0111      2.00000
     46     -17.9937      2.00000
     47     -17.9788      2.00000
     48     -17.9191      2.00000
     49     -17.8508      2.00000
     50     -17.6257      2.00000
     51     -17.6165      2.00000
     52     -17.5522      2.00000
     53     -17.4855      2.00000
     54     -17.4682      2.00000
     55     -17.4463      2.00000
     56     -17.4359      2.00000
     57     -17.3963      2.00000
     58     -17.3882      2.00000
     59     -17.3470      2.00000
     60     -17.3287      2.00000
     61     -17.3182      2.00000
     62     -17.3077      2.00000
     63     -17.2681      2.00000
     64     -17.2537      2.00000
     65     -17.2458      2.00000
     66     -17.2232      2.00000
     67     -17.2068      2.00000
     68     -17.1993      2.00000
     69     -17.1906      2.00000
     70     -17.1812      2.00000
     71     -17.1695      2.00000
     72     -17.1341      2.00000
     73     -17.1176      2.00000
     74     -17.0992      2.00000
     75     -17.0903      2.00000
     76     -17.0772      2.00000
     77     -17.0721      2.00000
     78     -17.0658      2.00000
     79     -17.0560      2.00000
     80     -17.0473      2.00000
     81     -17.0368      2.00000
     82     -17.0200      2.00000
     83     -17.0092      2.00000
     84     -17.0046      2.00000
     85     -16.9885      2.00000
     86     -16.9801      2.00000
     87     -16.9748      2.00000
     88     -16.9672      2.00000
     89     -16.9529      2.00000
     90     -16.9507      2.00000
     91     -16.9362      2.00000
     92     -16.9253      2.00000
     93     -16.8986      2.00000
     94     -16.8835      2.00000
     95     -16.8795      2.00000
     96     -16.8756      2.00000
     97     -16.8644      2.00000
     98     -16.8552      2.00000
     99     -16.8444      2.00000
    100     -16.8352      2.00000
    101     -16.8256      2.00000
    102     -16.8156      2.00000
    103     -16.8022      2.00000
    104     -16.7993      2.00000
    105     -16.7879      2.00000
    106     -16.7831      2.00000
    107     -16.7767      2.00000
    108     -16.7609      2.00000
    109     -16.7574      2.00000
    110     -16.7500      2.00000
    111     -16.7425      2.00000
    112     -16.7324      2.00000
    113     -16.7120      2.00000
    114     -16.7037      2.00000
    115     -16.7012      2.00000
    116     -16.6972      2.00000
    117     -16.6846      2.00000
    118     -16.6663      2.00000
    119     -16.6588      2.00000
    120     -16.6364      2.00000
    121     -16.6269      2.00000
    122     -16.6207      2.00000
    123     -16.6030      2.00000
    124     -16.5913      2.00000
    125     -16.5835      2.00000
    126     -16.5781      2.00000
    127     -16.5727      2.00000
    128     -16.5582      2.00000
    129     -16.5509      2.00000
    130     -16.5450      2.00000
    131     -16.5325      2.00000
    132     -16.4956      2.00000
    133     -16.4736      2.00000
    134     -16.4482      2.00000
    135     -16.4364      2.00000
    136     -16.4064      2.00000
    137     -16.3975      2.00000
    138     -16.3723      2.00000
    139     -16.3419      2.00000
    140     -15.7463      2.00000
    141     -15.7001      2.00000
    142     -15.6535      2.00000
    143     -15.6356      2.00000
    144     -15.5552      2.00000
    145     -15.5086      2.00000
    146     -15.5022      2.00000
    147     -15.4610      2.00000
    148     -15.4241      2.00000
    149     -15.4075      2.00000
    150     -15.3882      2.00000
    151     -15.3799      2.00000
    152     -15.3672      2.00000
    153     -15.3493      2.00000
    154     -15.3290      2.00000
    155     -15.3192      2.00000
    156     -15.2922      2.00000
    157     -15.2781      2.00000
    158     -15.2465      2.00000
    159     -15.2351      2.00000
    160     -15.2192      2.00000
    161     -15.1993      2.00000
    162     -15.1941      2.00000
    163     -15.1825      2.00000
    164     -15.1800      2.00000
    165     -15.1748      2.00000
    166     -15.1629      2.00000
    167     -15.1538      2.00000
    168     -15.1379      2.00000
    169     -15.1126      2.00000
    170     -15.1003      2.00000
    171     -15.0855      2.00000
    172     -15.0697      2.00000
    173     -15.0534      2.00000
    174     -15.0446      2.00000
    175     -15.0297      2.00000
    176     -15.0072      2.00000
    177     -14.9982      2.00000
    178     -14.9886      2.00000
    179     -14.9743      2.00000
    180     -14.9561      2.00000
    181     -14.9350      2.00000
    182     -14.9229      2.00000
    183     -14.9105      2.00000
    184     -14.8984      2.00000
    185     -14.8915      2.00000
    186     -14.8660      2.00000
    187     -14.8553      2.00000
    188     -14.8413      2.00000
    189     -14.8313      2.00000
    190     -14.7917      2.00000
    191     -14.7700      2.00000
    192     -14.7639      2.00000
    193     -14.7613      2.00000
    194     -14.7292      2.00000
    195     -14.7150      2.00000
    196     -14.5681      2.00000
    197     -14.5268      2.00000
    198     -14.4592      2.00000
    199      -6.9098      2.00000
    200      -5.4108      2.00000
    201      -5.3024      2.00000
    202      -5.2724      2.00000
    203      -5.1036      2.00000
    204      -5.0654      2.00000
    205      -5.0056      2.00000
    206      -4.9631      2.00000
    207      -4.9535      2.00000
    208      -4.9370      2.00000
    209      -4.8842      2.00000
    210      -4.8016      2.00000
    211      -4.7920      2.00000
    212      -4.7478      2.00000
    213      -4.6988      2.00000
    214      -4.6762      2.00000
    215      -4.6648      2.00000
    216      -4.6068      2.00000
    217      -4.5375      2.00000
    218      -3.7031      2.00000
    219      -3.4994      2.00000
    220      -3.3851      2.00000
    221      -3.2707      2.00000
    222      -3.2420      2.00000
    223      -3.1444      2.00000
    224      -3.1286      2.00000
    225      -3.0932      2.00000
    226      -3.0694      2.00000
    227      -3.0438      2.00000
    228      -3.0132      2.00000
    229      -2.9898      2.00000
    230      -2.9749      2.00000
    231      -2.9679      2.00000
    232      -2.9597      2.00000
    233      -2.9120      2.00000
    234      -2.8937      2.00000
    235      -2.8763      2.00000
    236      -2.8059      2.00000
    237      -2.7990      2.00000
    238      -2.7869      2.00000
    239      -2.7548      2.00000
    240      -2.7414      2.00000
    241      -2.7280      2.00000
    242      -2.7210      2.00000
    243      -2.7144      2.00000
    244      -2.7019      2.00000
    245      -2.6950      2.00000
    246      -2.6823      2.00000
    247      -2.6603      2.00000
    248      -2.6474      2.00000
    249      -2.6199      2.00000
    250      -2.6032      2.00000
    251      -2.5923      2.00000
    252      -2.5597      2.00000
    253      -2.5494      2.00000
    254      -2.5456      2.00000
    255      -2.5150      2.00000
    256      -2.4972      2.00000
    257      -2.4767      2.00000
    258      -2.4498      2.00000
    259      -2.4418      2.00000
    260      -2.3954      2.00000
    261      -2.3890      2.00000
    262      -2.3758      2.00000
    263      -2.3384      2.00000
    264      -2.3324      2.00000
    265      -2.2957      2.00000
    266      -2.2718      2.00000
    267      -2.2285      2.00000
    268      -2.2142      2.00000
    269      -2.1979      2.00000
    270      -2.1797      2.00000
    271      -2.1675      2.00000
    272      -2.1389      2.00000
    273      -2.1210      2.00000
    274      -2.0892      2.00000
    275      -2.0453      2.00000
    276      -1.9663      2.00000
    277      -1.7012      2.00000
    278      -1.6491      2.00000
    279      -1.1994      2.00000
    280      -1.1521      2.00000
    281      -1.0885      2.00000
    282      -1.0704      2.00000
    283      -0.9957      2.00000
    284      -0.9585      2.00000
    285      -0.9355      2.00000
    286      -0.8948      2.00000
    287      -0.8524      2.00000
    288      -0.8259      2.00000
    289      -0.7953      2.00000
    290      -0.7797      2.00000
    291      -0.7485      2.00000
    292      -0.7284      2.00000
    293      -0.7231      2.00000
    294      -0.7143      2.00000
    295      -0.6843      2.00000
    296      -0.6651      2.00000
    297      -0.6510      2.00000
    298      -0.6428      2.00000
    299      -0.6286      2.00000
    300      -0.6154      2.00000
    301      -0.5879      2.00000
    302      -0.5631      2.00000
    303      -0.5417      2.00000
    304      -0.5352      2.00000
    305      -0.5333      2.00000
    306      -0.4899      2.00000
    307      -0.4769      2.00000
    308      -0.4593      2.00000
    309      -0.4469      2.00000
    310      -0.4263      2.00000
    311      -0.3925      2.00000
    312      -0.3894      2.00000
    313      -0.3726      2.00000
    314      -0.3574      2.00000
    315      -0.3393      2.00000
    316      -0.3205      2.00000
    317      -0.3102      2.00000
    318      -0.2961      2.00000
    319      -0.2872      2.00000
    320      -0.2685      2.00000
    321      -0.2630      2.00000
    322      -0.2372      2.00000
    323      -0.2322      2.00000
    324      -0.2245      2.00000
    325      -0.2080      2.00000
    326      -0.2022      2.00000
    327      -0.1719      2.00000
    328      -0.1556      2.00000
    329      -0.1437      2.00000
    330      -0.1328      2.00000
    331      -0.1138      2.00000
    332      -0.0997      2.00000
    333      -0.0727      2.00000
    334      -0.0616      2.00000
    335      -0.0303      2.00000
    336      -0.0105      2.00000
    337      -0.0027      2.00000
    338       0.0134      2.00000
    339       0.0352      2.00000
    340       0.0496      2.00000
    341       0.0656      2.00000
    342       0.0742      2.00000
    343       0.0868      2.00000
    344       0.1373      2.00000
    345       0.1627      2.00000
    346       0.1685      2.00000
    347       0.1942      2.00000
    348       0.2138      2.00000
    349       0.2284      2.00000
    350       0.2517      2.00000
    351       0.2551      2.00000
    352       0.2817      2.00000
    353       0.3073      2.00000
    354       0.3339      2.00000
    355       0.3405      2.00000
    356       0.3855      2.00000
    357       0.4059      2.00000
    358       0.4274      2.00000
    359       0.4513      2.00000
    360       0.4807      2.00000
    361       0.4879      2.00000
    362       0.5181      2.00000
    363       0.5513      2.00000
    364       0.5639      2.00000
    365       0.6443      2.00000
    366       0.6795      2.00000
    367       0.6955      2.00000
    368       0.7206      2.00000
    369       0.7269      2.00000
    370       0.7902      2.00000
    371       0.8739      2.00000
    372       0.9108      2.00000
    373       0.9408      2.00000
    374       0.9616      2.00000
    375       1.0045      2.00000
    376       1.0264      2.00000
    377       1.0578      2.00000
    378       1.0787      2.00000
    379       1.0916      2.00000
    380       1.1020      2.00000
    381       1.1110      2.00000
    382       1.1408      2.00000
    383       1.1651      2.00000
    384       1.1864      2.00000
    385       1.1937      2.00000
    386       1.2064      2.00000
    387       1.2377      2.00000
    388       1.2413      2.00000
    389       1.2536      2.00000
    390       1.2596      2.00000
    391       1.2746      2.00000
    392       1.2922      2.00000
    393       1.3095      2.00000
    394       1.3313      2.00000
    395       1.3466      2.00000
    396       1.3493      2.00000
    397       1.3675      2.00000
    398       1.3830      2.00000
    399       1.4049      2.00000
    400       1.4184      2.00000
    401       1.4320      2.00000
    402       1.4405      2.00000
    403       1.4450      2.00000
    404       1.4607      2.00000
    405       1.4692      2.00000
    406       1.4872      2.00000
    407       1.4950      2.00000
    408       1.5014      2.00000
    409       1.5162      2.00000
    410       1.5251      2.00000
    411       1.5557      2.00000
    412       1.5769      2.00000
    413       1.5900      2.00000
    414       1.6100      2.00000
    415       1.6165      2.00000
    416       1.6209      2.00000
    417       1.6385      2.00000
    418       1.6691      2.00000
    419       1.6876      2.00000
    420       1.7090      2.00000
    421       1.7223      2.00000
    422       1.7408      2.00000
    423       1.7566      2.00000
    424       1.7843      2.00000
    425       1.8017      2.00000
    426       1.8129      2.00000
    427       1.8334      2.00000
    428       1.8790      2.00000
    429       1.9306      2.00000
    430       1.9633      2.00000
    431       1.9938      2.00000
    432       2.0414      2.00000
    433       7.2299      0.00000
    434       7.8725      0.00000
    435       7.9999      0.00000
    436       8.0887      0.00000
    437       8.1155      0.00000
    438       8.1383      0.00000
    439       8.2827      0.00000
    440       8.3043      0.00000
    441       8.3789      0.00000
    442       8.4575      0.00000
    443       8.4638      0.00000
    444       8.4954      0.00000
    445       8.5186      0.00000
    446       8.5725      0.00000
    447       8.6196      0.00000
    448       8.6228      0.00000
    449       8.6608      0.00000
    450       8.6869      0.00000
    451       8.7370      0.00000
    452       8.7484      0.00000
    453       8.7605      0.00000
    454       8.7884      0.00000
    455       8.8182      0.00000
    456       8.8383      0.00000
    457       8.8720      0.00000
    458       8.8874      0.00000
    459       8.9120      0.00000
    460       8.9259      0.00000
    461       8.9351      0.00000
    462       8.9608      0.00000
    463       8.9756      0.00000
    464       9.0142      0.00000
    465       9.0224      0.00000
    466       9.0330      0.00000
    467       9.0588      0.00000
    468       9.0924      0.00000
    469       9.1017      0.00000
    470       9.1325      0.00000
    471       9.1403      0.00000
    472       9.1508      0.00000
    473       9.1639      0.00000
    474       9.1834      0.00000
    475       9.1927      0.00000
    476       9.2097      0.00000
    477       9.2237      0.00000
    478       9.2354      0.00000
    479       9.2648      0.00000
    480       9.2765      0.00000
    481       9.2981      0.00000
    482       9.3087      0.00000
    483       9.3255      0.00000
    484       9.3448      0.00000
    485       9.3500      0.00000
    486       9.3573      0.00000
    487       9.3711      0.00000
    488       9.3806      0.00000
    489       9.4040      0.00000
    490       9.4208      0.00000
    491       9.4328      0.00000
    492       9.4419      0.00000
    493       9.4605      0.00000
    494       9.4848      0.00000
    495       9.5054      0.00000
    496       9.5227      0.00000
    497       9.5280      0.00000
    498       9.5377      0.00000
    499       9.5447      0.00000
    500       9.5568      0.00000
    501       9.5758      0.00000
    502       9.5885      0.00000
    503       9.5990      0.00000
    504       9.6079      0.00000
    505       9.6226      0.00000
    506       9.6355      0.00000
    507       9.6502      0.00000
    508       9.6634      0.00000
    509       9.6744      0.00000
    510       9.6882      0.00000
    511       9.6922      0.00000
    512       9.7176      0.00000
    513       9.7315      0.00000
    514       9.7430      0.00000
    515       9.7460      0.00000
    516       9.7684      0.00000
    517       9.8120      0.00000
    518       9.8187      0.00000
    519       9.8329      0.00000
    520       9.8422      0.00000
    521       9.8604      0.00000
    522       9.8704      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3321      2.00000
      2     -36.2556      2.00000
      3     -36.2338      2.00000
      4     -36.1581      2.00000
      5     -36.1533      2.00000
      6     -36.1458      2.00000
      7     -36.1237      2.00000
      8     -35.9800      2.00000
      9     -35.9765      2.00000
     10     -35.9133      2.00000
     11     -35.8504      2.00000
     12     -35.8198      2.00000
     13     -35.8055      2.00000
     14     -35.7992      2.00000
     15     -35.7630      2.00000
     16     -35.7322      2.00000
     17     -35.7104      2.00000
     18     -35.7020      2.00000
     19     -35.6979      2.00000
     20     -35.6918      2.00000
     21     -35.6407      2.00000
     22     -35.5546      2.00000
     23     -35.5496      2.00000
     24     -35.5476      2.00000
     25     -35.5176      2.00000
     26     -35.5029      2.00000
     27     -35.4980      2.00000
     28     -35.4430      2.00000
     29     -35.4388      2.00000
     30     -35.4334      2.00000
     31     -19.1804      2.00000
     32     -18.6565      2.00000
     33     -18.5659      2.00000
     34     -18.4448      2.00000
     35     -18.3906      2.00000
     36     -18.3455      2.00000
     37     -18.2999      2.00000
     38     -18.2776      2.00000
     39     -18.2160      2.00000
     40     -18.2075      2.00000
     41     -18.1287      2.00000
     42     -18.0956      2.00000
     43     -18.0370      2.00000
     44     -18.0319      2.00000
     45     -18.0165      2.00000
     46     -18.0029      2.00000
     47     -17.9800      2.00000
     48     -17.9141      2.00000
     49     -17.8510      2.00000
     50     -17.6499      2.00000
     51     -17.5872      2.00000
     52     -17.5114      2.00000
     53     -17.4824      2.00000
     54     -17.4786      2.00000
     55     -17.4558      2.00000
     56     -17.4484      2.00000
     57     -17.3932      2.00000
     58     -17.3754      2.00000
     59     -17.3501      2.00000
     60     -17.3302      2.00000
     61     -17.3236      2.00000
     62     -17.3073      2.00000
     63     -17.2892      2.00000
     64     -17.2504      2.00000
     65     -17.2304      2.00000
     66     -17.2163      2.00000
     67     -17.2062      2.00000
     68     -17.1980      2.00000
     69     -17.1866      2.00000
     70     -17.1732      2.00000
     71     -17.1662      2.00000
     72     -17.1546      2.00000
     73     -17.1301      2.00000
     74     -17.1198      2.00000
     75     -17.1012      2.00000
     76     -17.0893      2.00000
     77     -17.0690      2.00000
     78     -17.0569      2.00000
     79     -17.0520      2.00000
     80     -17.0384      2.00000
     81     -17.0278      2.00000
     82     -17.0178      2.00000
     83     -17.0110      2.00000
     84     -16.9913      2.00000
     85     -16.9859      2.00000
     86     -16.9748      2.00000
     87     -16.9712      2.00000
     88     -16.9669      2.00000
     89     -16.9472      2.00000
     90     -16.9468      2.00000
     91     -16.9348      2.00000
     92     -16.9214      2.00000
     93     -16.9137      2.00000
     94     -16.9050      2.00000
     95     -16.8861      2.00000
     96     -16.8746      2.00000
     97     -16.8664      2.00000
     98     -16.8536      2.00000
     99     -16.8441      2.00000
    100     -16.8333      2.00000
    101     -16.8312      2.00000
    102     -16.8121      2.00000
    103     -16.8080      2.00000
    104     -16.7954      2.00000
    105     -16.7838      2.00000
    106     -16.7772      2.00000
    107     -16.7732      2.00000
    108     -16.7672      2.00000
    109     -16.7497      2.00000
    110     -16.7465      2.00000
    111     -16.7356      2.00000
    112     -16.7325      2.00000
    113     -16.7151      2.00000
    114     -16.7061      2.00000
    115     -16.7030      2.00000
    116     -16.6920      2.00000
    117     -16.6783      2.00000
    118     -16.6730      2.00000
    119     -16.6608      2.00000
    120     -16.6417      2.00000
    121     -16.6253      2.00000
    122     -16.6217      2.00000
    123     -16.6037      2.00000
    124     -16.5920      2.00000
    125     -16.5889      2.00000
    126     -16.5794      2.00000
    127     -16.5717      2.00000
    128     -16.5585      2.00000
    129     -16.5482      2.00000
    130     -16.5467      2.00000
    131     -16.5336      2.00000
    132     -16.4942      2.00000
    133     -16.4731      2.00000
    134     -16.4447      2.00000
    135     -16.4359      2.00000
    136     -16.4061      2.00000
    137     -16.3999      2.00000
    138     -16.3710      2.00000
    139     -16.3427      2.00000
    140     -15.7626      2.00000
    141     -15.6914      2.00000
    142     -15.6602      2.00000
    143     -15.6125      2.00000
    144     -15.5586      2.00000
    145     -15.5009      2.00000
    146     -15.4935      2.00000
    147     -15.4588      2.00000
    148     -15.4489      2.00000
    149     -15.4096      2.00000
    150     -15.3927      2.00000
    151     -15.3852      2.00000
    152     -15.3476      2.00000
    153     -15.3385      2.00000
    154     -15.3261      2.00000
    155     -15.3170      2.00000
    156     -15.3036      2.00000
    157     -15.2802      2.00000
    158     -15.2445      2.00000
    159     -15.2299      2.00000
    160     -15.2145      2.00000
    161     -15.2117      2.00000
    162     -15.1976      2.00000
    163     -15.1898      2.00000
    164     -15.1742      2.00000
    165     -15.1727      2.00000
    166     -15.1671      2.00000
    167     -15.1559      2.00000
    168     -15.1336      2.00000
    169     -15.1071      2.00000
    170     -15.0957      2.00000
    171     -15.0855      2.00000
    172     -15.0756      2.00000
    173     -15.0495      2.00000
    174     -15.0459      2.00000
    175     -15.0355      2.00000
    176     -15.0087      2.00000
    177     -14.9991      2.00000
    178     -14.9866      2.00000
    179     -14.9778      2.00000
    180     -14.9555      2.00000
    181     -14.9360      2.00000
    182     -14.9209      2.00000
    183     -14.9114      2.00000
    184     -14.8941      2.00000
    185     -14.8878      2.00000
    186     -14.8679      2.00000
    187     -14.8560      2.00000
    188     -14.8425      2.00000
    189     -14.8273      2.00000
    190     -14.7958      2.00000
    191     -14.7745      2.00000
    192     -14.7664      2.00000
    193     -14.7603      2.00000
    194     -14.7292      2.00000
    195     -14.7163      2.00000
    196     -14.5679      2.00000
    197     -14.5266      2.00000
    198     -14.4596      2.00000
    199      -6.9095      2.00000
    200      -5.4192      2.00000
    201      -5.3317      2.00000
    202      -5.2233      2.00000
    203      -5.1001      2.00000
    204      -5.0701      2.00000
    205      -4.9946      2.00000
    206      -4.9713      2.00000
    207      -4.9647      2.00000
    208      -4.9338      2.00000
    209      -4.8822      2.00000
    210      -4.8002      2.00000
    211      -4.7897      2.00000
    212      -4.7531      2.00000
    213      -4.7058      2.00000
    214      -4.6773      2.00000
    215      -4.6602      2.00000
    216      -4.6025      2.00000
    217      -4.5376      2.00000
    218      -3.6836      2.00000
    219      -3.4932      2.00000
    220      -3.3808      2.00000
    221      -3.2539      2.00000
    222      -3.2387      2.00000
    223      -3.1352      2.00000
    224      -3.1162      2.00000
    225      -3.0873      2.00000
    226      -3.0717      2.00000
    227      -3.0476      2.00000
    228      -3.0135      2.00000
    229      -2.9920      2.00000
    230      -2.9740      2.00000
    231      -2.9616      2.00000
    232      -2.9465      2.00000
    233      -2.9235      2.00000
    234      -2.8965      2.00000
    235      -2.8722      2.00000
    236      -2.8453      2.00000
    237      -2.8030      2.00000
    238      -2.7868      2.00000
    239      -2.7659      2.00000
    240      -2.7426      2.00000
    241      -2.7402      2.00000
    242      -2.7360      2.00000
    243      -2.7213      2.00000
    244      -2.7076      2.00000
    245      -2.6880      2.00000
    246      -2.6671      2.00000
    247      -2.6584      2.00000
    248      -2.6300      2.00000
    249      -2.6255      2.00000
    250      -2.5978      2.00000
    251      -2.5893      2.00000
    252      -2.5600      2.00000
    253      -2.5598      2.00000
    254      -2.5519      2.00000
    255      -2.5131      2.00000
    256      -2.4976      2.00000
    257      -2.4753      2.00000
    258      -2.4422      2.00000
    259      -2.4178      2.00000
    260      -2.4085      2.00000
    261      -2.3950      2.00000
    262      -2.3818      2.00000
    263      -2.3452      2.00000
    264      -2.3333      2.00000
    265      -2.2966      2.00000
    266      -2.2745      2.00000
    267      -2.2614      2.00000
    268      -2.2253      2.00000
    269      -2.2065      2.00000
    270      -2.1823      2.00000
    271      -2.1757      2.00000
    272      -2.1447      2.00000
    273      -2.1193      2.00000
    274      -2.0845      2.00000
    275      -2.0327      2.00000
    276      -1.9688      2.00000
    277      -1.7350      2.00000
    278      -1.6508      2.00000
    279      -1.2158      2.00000
    280      -1.1325      2.00000
    281      -1.0551      2.00000
    282      -1.0475      2.00000
    283      -1.0038      2.00000
    284      -0.9674      2.00000
    285      -0.9508      2.00000
    286      -0.8694      2.00000
    287      -0.8569      2.00000
    288      -0.8085      2.00000
    289      -0.8008      2.00000
    290      -0.7804      2.00000
    291      -0.7624      2.00000
    292      -0.7409      2.00000
    293      -0.7172      2.00000
    294      -0.7027      2.00000
    295      -0.6975      2.00000
    296      -0.6790      2.00000
    297      -0.6661      2.00000
    298      -0.6347      2.00000
    299      -0.6251      2.00000
    300      -0.6184      2.00000
    301      -0.6084      2.00000
    302      -0.5582      2.00000
    303      -0.5469      2.00000
    304      -0.5363      2.00000
    305      -0.5223      2.00000
    306      -0.4915      2.00000
    307      -0.4621      2.00000
    308      -0.4493      2.00000
    309      -0.4364      2.00000
    310      -0.4257      2.00000
    311      -0.3849      2.00000
    312      -0.3751      2.00000
    313      -0.3666      2.00000
    314      -0.3479      2.00000
    315      -0.3410      2.00000
    316      -0.3141      2.00000
    317      -0.3073      2.00000
    318      -0.2993      2.00000
    319      -0.2863      2.00000
    320      -0.2782      2.00000
    321      -0.2667      2.00000
    322      -0.2345      2.00000
    323      -0.2264      2.00000
    324      -0.2151      2.00000
    325      -0.2075      2.00000
    326      -0.1972      2.00000
    327      -0.1790      2.00000
    328      -0.1612      2.00000
    329      -0.1393      2.00000
    330      -0.1288      2.00000
    331      -0.1167      2.00000
    332      -0.1154      2.00000
    333      -0.0870      2.00000
    334      -0.0640      2.00000
    335      -0.0431      2.00000
    336      -0.0075      2.00000
    337       0.0043      2.00000
    338       0.0167      2.00000
    339       0.0472      2.00000
    340       0.0522      2.00000
    341       0.0695      2.00000
    342       0.0874      2.00000
    343       0.0981      2.00000
    344       0.1285      2.00000
    345       0.1536      2.00000
    346       0.1779      2.00000
    347       0.2035      2.00000
    348       0.2156      2.00000
    349       0.2205      2.00000
    350       0.2459      2.00000
    351       0.2562      2.00000
    352       0.2819      2.00000
    353       0.3047      2.00000
    354       0.3367      2.00000
    355       0.3480      2.00000
    356       0.3829      2.00000
    357       0.4100      2.00000
    358       0.4189      2.00000
    359       0.4492      2.00000
    360       0.4774      2.00000
    361       0.4953      2.00000
    362       0.5261      2.00000
    363       0.5490      2.00000
    364       0.5592      2.00000
    365       0.6459      2.00000
    366       0.6761      2.00000
    367       0.6932      2.00000
    368       0.7083      2.00000
    369       0.7221      2.00000
    370       0.8590      2.00000
    371       0.8744      2.00000
    372       0.9046      2.00000
    373       0.9400      2.00000
    374       0.9796      2.00000
    375       0.9994      2.00000
    376       1.0112      2.00000
    377       1.0510      2.00000
    378       1.0628      2.00000
    379       1.0743      2.00000
    380       1.1053      2.00000
    381       1.1130      2.00000
    382       1.1172      2.00000
    383       1.1714      2.00000
    384       1.1734      2.00000
    385       1.2088      2.00000
    386       1.2205      2.00000
    387       1.2281      2.00000
    388       1.2432      2.00000
    389       1.2474      2.00000
    390       1.2633      2.00000
    391       1.2767      2.00000
    392       1.2848      2.00000
    393       1.3061      2.00000
    394       1.3344      2.00000
    395       1.3455      2.00000
    396       1.3538      2.00000
    397       1.3708      2.00000
    398       1.3914      2.00000
    399       1.4051      2.00000
    400       1.4090      2.00000
    401       1.4176      2.00000
    402       1.4310      2.00000
    403       1.4365      2.00000
    404       1.4594      2.00000
    405       1.4755      2.00000
    406       1.4816      2.00000
    407       1.5014      2.00000
    408       1.5085      2.00000
    409       1.5244      2.00000
    410       1.5434      2.00000
    411       1.5553      2.00000
    412       1.5705      2.00000
    413       1.5994      2.00000
    414       1.6051      2.00000
    415       1.6149      2.00000
    416       1.6189      2.00000
    417       1.6508      2.00000
    418       1.6561      2.00000
    419       1.6908      2.00000
    420       1.7067      2.00000
    421       1.7162      2.00000
    422       1.7353      2.00000
    423       1.7632      2.00000
    424       1.7799      2.00000
    425       1.8002      2.00000
    426       1.8123      2.00000
    427       1.8362      2.00000
    428       1.8780      2.00000
    429       1.9324      2.00000
    430       1.9654      2.00000
    431       1.9923      2.00000
    432       2.0409      2.00000
    433       7.1702      0.00000
    434       7.9483      0.00000
    435       7.9628      0.00000
    436       8.0718      0.00000
    437       8.0993      0.00000
    438       8.1433      0.00000
    439       8.2915      0.00000
    440       8.3126      0.00000
    441       8.3908      0.00000
    442       8.4678      0.00000
    443       8.4907      0.00000
    444       8.5126      0.00000
    445       8.5513      0.00000
    446       8.5806      0.00000
    447       8.5975      0.00000
    448       8.6146      0.00000
    449       8.6514      0.00000
    450       8.6745      0.00000
    451       8.6826      0.00000
    452       8.7265      0.00000
    453       8.7448      0.00000
    454       8.8004      0.00000
    455       8.8222      0.00000
    456       8.8353      0.00000
    457       8.8602      0.00000
    458       8.8778      0.00000
    459       8.8998      0.00000
    460       8.9378      0.00000
    461       8.9609      0.00000
    462       8.9776      0.00000
    463       9.0038      0.00000
    464       9.0080      0.00000
    465       9.0187      0.00000
    466       9.0461      0.00000
    467       9.0552      0.00000
    468       9.0938      0.00000
    469       9.1004      0.00000
    470       9.1162      0.00000
    471       9.1396      0.00000
    472       9.1604      0.00000
    473       9.1826      0.00000
    474       9.1962      0.00000
    475       9.2139      0.00000
    476       9.2225      0.00000
    477       9.2263      0.00000
    478       9.2410      0.00000
    479       9.2491      0.00000
    480       9.2684      0.00000
    481       9.2806      0.00000
    482       9.2954      0.00000
    483       9.3267      0.00000
    484       9.3381      0.00000
    485       9.3530      0.00000
    486       9.3619      0.00000
    487       9.3656      0.00000
    488       9.3877      0.00000
    489       9.3975      0.00000
    490       9.4191      0.00000
    491       9.4198      0.00000
    492       9.4319      0.00000
    493       9.4702      0.00000
    494       9.4736      0.00000
    495       9.4984      0.00000
    496       9.5147      0.00000
    497       9.5319      0.00000
    498       9.5446      0.00000
    499       9.5623      0.00000
    500       9.5645      0.00000
    501       9.5783      0.00000
    502       9.5815      0.00000
    503       9.6017      0.00000
    504       9.6148      0.00000
    505       9.6252      0.00000
    506       9.6389      0.00000
    507       9.6583      0.00000
    508       9.6709      0.00000
    509       9.6917      0.00000
    510       9.7024      0.00000
    511       9.7058      0.00000
    512       9.7152      0.00000
    513       9.7259      0.00000
    514       9.7553      0.00000
    515       9.7645      0.00000
    516       9.7845      0.00000
    517       9.7996      0.00000
    518       9.8147      0.00000
    519       9.8303      0.00000
    520       9.8416      0.00000
    521       9.8591      0.00000
    522       9.8738      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.232  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16933.57426-16780.27968-15842.40545    37.86392   -13.10159   -51.72613
  Hartree  5568.41487  5638.67682  6094.25238    17.51780     3.16139   -23.00635
  E(xc)   -4053.78261 -4053.16796 -4048.88071     0.17632    -0.23197    -0.11952
  Local   -1912.94465 -2115.47901 -3452.64229   -46.99987    -1.22926    67.94777
  n-local -2183.59165 -2182.92747 -2199.81778     1.27557     0.99966    -0.44929
  augment  1164.25660  1162.88842  1165.35854    -0.72392     0.57262     0.51551
  Kinetic 15138.51751 15114.86445 15070.93228   -13.67306     8.96906     6.49940
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80070   -51.52094   -49.29954    -4.56325    -0.86009    -0.33861
  in kB     -47.72089   -50.38093   -48.20869    -4.46227    -0.84106    -0.33112
  external pressure =      -48.77 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.372E+01 0.982E+02   -.113E+03 0.586E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   0.190E-04 -.523E-04 0.631E-04
   0.991E+02 -.501E+00 0.105E+03   -.120E+03 0.795E+01 -.131E+03   0.205E+02 -.745E+01 0.264E+02   0.614E-03 0.242E-03 0.586E-04
   0.105E+03 0.481E+01 0.891E+02   -.123E+03 0.527E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.531E-03 0.373E-03 0.838E-04
   -.890E+02 0.317E+01 -.958E+02   0.105E+03 -.146E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.330E-03 0.152E-04 -.153E-03
   -.109E+03 0.391E-01 -.104E+03   0.128E+03 -.924E+01 0.132E+03   -.188E+02 0.920E+01 -.275E+02   0.851E-03 0.609E-04 0.407E-03
   -.889E+02 -.180E+01 -.103E+03   0.106E+03 -.874E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.277E-03 -.118E-03 0.128E-03
   -.501E+02 0.789E+02 0.980E+02   0.509E+02 -.988E+02 -.125E+03   -.858E+00 0.199E+02 0.266E+02   -.253E-04 0.110E-03 0.595E-04
   -.579E+02 0.795E+02 0.104E+03   0.621E+02 -.100E+03 -.131E+03   -.424E+01 0.208E+02 0.268E+02   -.166E-03 0.972E-04 0.144E-03
   -.587E+02 0.896E+02 0.851E+02   0.590E+02 -.110E+03 -.110E+03   -.346E+00 0.203E+02 0.250E+02   -.870E-03 0.624E-03 -.445E-04
   0.419E+02 -.729E+02 -.927E+02   -.404E+02 0.925E+02 0.119E+03   -.150E+01 -.196E+02 -.263E+02   -.664E-03 0.139E-03 -.206E-03
   0.662E+02 -.854E+02 -.104E+03   -.686E+02 0.106E+03 0.131E+03   0.242E+01 -.207E+02 -.275E+02   -.175E-03 -.145E-03 -.685E-04
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.950E+02 0.130E+03   -.614E+00 -.197E+02 -.274E+02   -.223E-03 0.164E-03 0.409E-04
   -.420E+02 -.821E+02 0.989E+02   0.588E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   -.116E-03 -.194E-03 0.241E-04
   -.390E+02 -.834E+02 0.101E+03   0.562E+02 0.931E+02 -.129E+03   -.172E+02 -.967E+01 0.275E+02   -.306E-03 -.149E-02 0.709E-04
   -.447E+02 -.902E+02 0.998E+02   0.618E+02 0.996E+02 -.126E+03   -.171E+02 -.941E+01 0.259E+02   -.197E-03 -.163E-02 -.262E-03
   0.389E+02 0.711E+02 -.106E+03   -.558E+02 -.787E+02 0.134E+03   0.169E+02 0.761E+01 -.276E+02   -.200E-03 -.697E-03 0.178E-03
   0.516E+02 0.758E+02 -.986E+02   -.692E+02 -.845E+02 0.126E+03   0.176E+02 0.877E+01 -.277E+02   -.427E-03 -.623E-03 0.745E-03
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.897E+01 -.278E+02   -.981E-04 0.177E-03 0.362E-03
   -.913E+02 -.506E+01 0.100E+03   0.109E+03 -.404E+01 -.127E+03   -.174E+02 0.909E+01 0.273E+02   -.343E-03 -.218E-03 -.803E-03
   -.971E+02 -.229E+01 0.102E+03   0.113E+03 -.764E+01 -.131E+03   -.163E+02 0.994E+01 0.287E+02   0.133E-02 0.670E-03 0.428E-03
   -.925E+02 -.149E+01 0.100E+03   0.110E+03 -.814E+01 -.126E+03   -.171E+02 0.963E+01 0.263E+02   -.138E-03 -.984E-04 -.119E-03
   0.852E+02 -.170E+00 -.104E+03   -.101E+03 0.108E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.728E-05 -.542E-04 -.377E-03
   0.866E+02 -.519E+01 -.874E+02   -.101E+03 0.164E+02 0.115E+03   0.146E+02 -.112E+02 -.273E+02   0.571E-03 -.246E-03 0.401E-03
   0.849E+02 0.476E+01 -.105E+03   -.101E+03 0.536E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.361E-03 -.331E-03 -.180E-03
   0.523E+02 -.788E+02 0.998E+02   -.526E+02 0.989E+02 -.127E+03   0.336E+00 -.201E+02 0.272E+02   0.140E-03 -.179E-03 -.580E-03
   0.587E+02 -.770E+02 0.103E+03   -.581E+02 0.964E+02 -.131E+03   -.528E+00 -.194E+02 0.283E+02   -.703E-03 0.607E-03 0.271E-03
   0.502E+02 -.791E+02 0.100E+03   -.502E+02 0.987E+02 -.127E+03   0.137E-01 -.196E+02 0.266E+02   0.408E-04 -.364E-04 -.154E-03
   -.441E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.147E-03 -.638E-04 -.339E-03
   -.442E+02 0.803E+02 -.824E+02   0.408E+02 -.995E+02 0.108E+03   0.333E+01 0.191E+02 -.259E+02   -.321E-03 -.173E-03 0.759E-03
   -.478E+02 0.755E+02 -.103E+03   0.470E+02 -.953E+02 0.132E+03   0.816E+00 0.198E+02 -.282E+02   -.202E-03 0.205E-03 -.150E-04
   0.414E+02 0.839E+02 0.100E+03   -.581E+02 -.958E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   -.208E-03 -.251E-03 -.630E-03
   0.497E+02 0.724E+02 0.103E+03   -.662E+02 -.838E+02 -.129E+03   0.165E+02 0.113E+02 0.257E+02   -.911E-03 -.533E-02 0.125E-02
   0.455E+02 0.812E+02 0.966E+02   -.627E+02 -.913E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.580E-05 -.931E-04 0.585E-04
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.847E+02 0.129E+03   -.176E+02 -.908E+01 -.270E+02   -.292E-04 0.107E-03 -.432E-03
   -.501E+02 -.696E+02 -.972E+02   0.678E+02 0.784E+02 0.123E+03   -.177E+02 -.880E+01 -.253E+02   0.364E-04 -.132E-02 0.242E-03
   -.418E+02 -.811E+02 -.102E+03   0.594E+02 0.912E+02 0.130E+03   -.177E+02 -.101E+02 -.279E+02   -.256E-03 0.451E-03 -.761E-03
   -.654E+02 -.238E+02 -.376E+01   0.911E+02 0.429E+02 0.410E+01   -.257E+02 -.191E+02 -.333E+00   0.278E-04 0.132E-03 -.177E-03
   -.747E+02 -.244E+02 -.264E+01   0.101E+03 0.439E+02 0.382E+01   -.259E+02 -.195E+02 -.117E+01   0.526E-04 -.340E-03 0.113E-02
   -.654E+02 -.245E+02 -.232E+01   0.914E+02 0.434E+02 0.279E+01   -.260E+02 -.188E+02 -.470E+00   -.179E-03 0.279E-03 -.242E-03
   0.628E+02 0.251E+02 0.239E+01   -.887E+02 -.440E+02 -.271E+01   0.259E+02 0.189E+02 0.319E+00   -.137E-03 0.887E-04 -.643E-03
   0.747E+02 0.230E+02 0.524E+01   -.989E+02 -.440E+02 -.583E+01   0.242E+02 0.210E+02 0.590E+00   0.489E-03 -.441E-03 0.538E-03
   0.638E+02 0.233E+02 -.438E+00   -.895E+02 -.424E+02 0.494E+00   0.257E+02 0.192E+02 -.567E-01   0.391E-04 0.231E-03 -.116E-03
   0.523E+02 -.411E+02 -.374E+01   -.818E+02 0.539E+02 0.386E+01   0.295E+02 -.128E+02 -.117E+00   -.186E-03 -.694E-04 -.310E-03
   0.538E+02 -.326E+02 -.145E+01   -.833E+02 0.460E+02 0.127E+01   0.295E+02 -.134E+02 0.185E+00   -.488E-03 0.206E-04 0.686E-03
   0.513E+02 -.469E+02 0.455E+00   -.805E+02 0.600E+02 0.770E-01   0.293E+02 -.131E+02 -.541E+00   -.208E-03 -.482E-03 -.483E-03
   -.520E+02 0.475E+02 0.155E+01   0.811E+02 -.602E+02 -.208E+01   -.291E+02 0.127E+02 0.523E+00   -.290E-03 -.290E-03 -.495E-03
   -.585E+02 0.184E+02 0.720E+01   0.893E+02 -.286E+02 -.773E+01   -.308E+02 0.102E+02 0.546E+00   -.770E-03 -.232E-02 0.104E-02
   -.526E+02 0.429E+02 -.402E+00   0.820E+02 -.556E+02 0.301E+00   -.295E+02 0.127E+02 0.106E+00   -.247E-03 0.967E-04 0.948E-04
   0.110E+02 0.663E+02 0.931E+00   -.730E+01 -.981E+02 -.117E+01   -.374E+01 0.318E+02 0.244E+00   0.273E-04 -.230E-03 -.272E-03
   0.117E+01 0.675E+02 0.839E+01   0.368E+01 -.993E+02 -.869E+01   -.483E+01 0.317E+02 0.286E+00   0.128E-02 -.103E-03 0.144E-03
   0.101E+02 0.697E+02 0.162E+01   -.650E+01 -.102E+03 -.162E+01   -.363E+01 0.318E+02 -.565E-02   0.430E-03 -.333E-03 -.178E-03
   -.866E+01 -.704E+02 -.827E+01   0.516E+01 0.102E+03 0.904E+01   0.350E+01 -.320E+02 -.765E+00   0.488E-04 -.337E-03 -.485E-03
   0.571E+01 -.629E+02 -.819E-01   -.123E+02 0.944E+02 0.595E-01   0.658E+01 -.315E+02 0.294E-01   0.981E-03 0.855E-04 0.635E-03
   -.104E+02 -.663E+02 -.385E+01   0.665E+01 0.982E+02 0.429E+01   0.379E+01 -.319E+02 -.428E+00   0.384E-04 -.264E-03 0.285E-04
   -.859E+02 0.128E+02 0.206E+01   0.114E+03 0.195E+01 -.299E+01   -.285E+02 -.148E+02 0.937E+00   -.747E-04 -.465E-04 -.107E-03
   -.824E+02 0.335E+01 0.265E+02   0.110E+03 0.122E+02 -.303E+02   -.279E+02 -.156E+02 0.380E+01   0.532E-03 0.282E-03 0.115E-03
   -.873E+02 0.147E+02 0.601E+00   0.116E+03 0.267E+00 -.118E+01   -.285E+02 -.149E+02 0.592E+00   0.143E-03 0.394E-04 0.186E-03
   0.849E+02 -.141E+02 -.182E+01   -.114E+03 -.695E+00 0.136E+01   0.286E+02 0.148E+02 0.460E+00   -.187E-03 -.158E-03 -.180E-03
   0.638E+02 0.765E+01 -.133E+02   -.899E+02 -.243E+02 0.152E+02   0.261E+02 0.166E+02 -.184E+01   0.713E-03 0.357E-03 -.494E-04
   0.853E+02 -.131E+02 0.913E+00   -.114E+03 -.174E+01 -.124E+01   0.284E+02 0.148E+02 0.335E+00   -.470E-04 -.152E-03 0.206E-03
   0.324E+02 -.804E+02 0.321E+01   -.594E+02 0.976E+02 -.427E+01   0.270E+02 -.172E+02 0.106E+01   -.775E-04 -.474E-05 -.720E-04
   0.362E+02 -.733E+02 0.114E+02   -.635E+02 0.902E+02 -.144E+02   0.273E+02 -.169E+02 0.297E+01   -.195E-03 0.110E-04 0.330E-03
   0.324E+02 -.849E+02 0.312E+01   -.595E+02 0.102E+03 -.397E+01   0.272E+02 -.175E+02 0.861E+00   -.462E-03 0.120E-03 0.464E-03
   -.339E+02 0.839E+02 -.115E+01   0.611E+02 -.101E+03 0.577E+00   -.272E+02 0.176E+02 0.581E+00   -.209E-03 -.646E-04 -.970E-05
   -.511E+02 0.558E+02 -.204E+01   0.790E+02 -.696E+02 0.323E+01   -.279E+02 0.138E+02 -.121E+01   -.366E-03 0.749E-04 -.317E-03
   -.315E+02 0.805E+02 -.185E+01   0.586E+02 -.978E+02 0.183E+01   -.270E+02 0.172E+02 0.186E-01   -.406E-04 -.755E-06 0.105E-03
   0.551E+02 0.676E+02 -.350E+01   -.566E+02 -.997E+02 0.327E+01   0.144E+01 0.321E+02 0.242E+00   0.438E-04 0.380E-04 -.108E-04
   0.680E+02 0.724E+02 -.363E+01   -.709E+02 -.105E+03 0.390E+01   0.283E+01 0.323E+02 -.246E+00   -.867E-03 -.104E-02 0.119E-02
   0.556E+02 0.654E+02 -.278E+01   -.571E+02 -.976E+02 0.325E+01   0.151E+01 0.322E+02 -.446E+00   0.104E-03 -.386E-03 0.549E-03
   -.525E+02 -.668E+02 0.994E+01   0.539E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.219E+01   -.122E-03 -.254E-03 -.227E-03
   -.428E+02 -.618E+02 0.150E+02   0.426E+02 0.931E+02 -.171E+02   0.186E+00 -.314E+02 0.199E+01   -.225E-03 -.293E-02 -.105E-02
   -.546E+02 -.683E+02 0.415E+01   0.560E+02 0.100E+03 -.500E+01   -.139E+01 -.321E+02 0.853E+00   0.681E-04 0.624E-04 0.200E-04
   -.120E+00 0.240E+00 0.288E+02   0.226E+00 0.104E+00 -.618E+02   -.106E+00 -.346E+00 0.329E+02   -.394E-05 -.503E-04 -.250E-03
   -.157E+02 -.371E+02 0.153E+02   0.248E+02 0.578E+02 -.385E+02   -.910E+01 -.208E+02 0.231E+02   0.133E-02 0.304E-02 -.478E-02
   0.182E+01 0.297E+01 0.446E+02   -.196E+01 -.289E+01 -.776E+02   0.141E+00 -.748E-01 0.330E+02   0.306E-04 0.123E-03 0.113E-02
   0.404E+00 -.938E+00 0.261E+02   0.366E-01 0.217E+01 -.588E+02   -.446E+00 -.123E+01 0.328E+02   -.112E-03 -.159E-03 0.511E-03
   0.272E+02 0.581E+02 -.720E+01   -.417E+02 -.958E+02 -.104E+01   0.145E+02 0.377E+02 0.824E+01   0.280E-02 0.520E-02 -.353E-02
   0.138E+00 0.386E+00 0.321E+02   -.188E+00 -.250E+00 -.650E+02   0.501E-01 -.135E+00 0.329E+02   -.929E-05 0.150E-06 -.828E-05
   0.106E+03 0.449E+02 -.640E+00   -.104E+03 -.457E+02 0.680E+00   -.191E+01 0.825E+00 -.340E-01   0.613E-04 0.116E-04 -.585E-03
   0.981E+02 0.360E+02 -.391E+00   -.960E+02 -.365E+02 0.768E-01   -.213E+01 0.478E+00 0.295E+00   -.599E-03 -.823E-03 0.164E-02
   0.110E+03 0.475E+02 0.138E+02   -.109E+03 -.483E+02 -.131E+02   -.184E+01 0.782E+00 -.721E+00   0.349E-03 0.480E-03 -.866E-03
   -.107E+03 -.474E+02 -.344E+01   0.105E+03 0.481E+02 0.304E+01   0.197E+01 -.781E+00 0.404E+00   0.160E-03 -.478E-04 -.104E-02
   -.108E+03 -.577E+02 0.125E+01   0.105E+03 0.569E+02 -.900E+00   0.262E+01 0.861E+00 -.365E+00   0.619E-03 0.765E-04 0.134E-02
   -.108E+03 -.477E+02 0.108E+02   0.106E+03 0.485E+02 -.103E+02   0.199E+01 -.776E+00 -.509E+00   0.450E-04 -.616E-04 -.160E-03
   -.957E+02 0.699E+02 0.979E+00   0.954E+02 -.678E+02 -.941E+00   0.329E+00 -.211E+01 -.352E-01   0.468E-07 -.349E-05 -.585E-03
   -.910E+02 0.578E+02 -.373E+01   0.908E+02 -.560E+02 0.270E+01   0.246E+00 -.177E+01 0.101E+01   0.133E-03 0.760E-03 0.727E-03
   -.966E+02 0.761E+02 0.187E+02   0.965E+02 -.741E+02 -.180E+02   0.102E+00 -.205E+01 -.725E+00   -.428E-03 0.340E-04 -.266E-03
   0.889E+02 -.741E+02 -.232E+01   -.887E+02 0.719E+02 0.203E+01   -.219E+00 0.213E+01 0.292E+00   0.386E-04 0.578E-04 -.754E-03
   0.119E+03 -.527E+02 0.144E+01   -.116E+03 0.506E+02 -.120E+01   -.299E+01 0.208E+01 -.248E+00   -.750E-03 0.107E-02 0.638E-03
   0.954E+02 -.695E+02 0.779E+01   -.951E+02 0.674E+02 -.729E+01   -.318E+00 0.211E+01 -.495E+00   -.168E-04 -.214E-04 -.151E-03
   -.109E+02 -.118E+03 0.209E+01   0.930E+01 0.116E+03 -.200E+01   0.162E+01 0.134E+01 -.879E-01   -.884E-04 -.731E-04 -.605E-03
   0.734E+01 -.106E+03 -.412E+01   -.832E+01 0.104E+03 0.334E+01   0.942E+00 0.147E+01 0.771E+00   -.131E-03 0.318E-03 0.531E-03
   -.863E+01 -.119E+03 0.216E+02   0.699E+01 0.118E+03 -.208E+02   0.164E+01 0.118E+01 -.753E+00   0.700E-04 -.623E-03 0.386E-05
   0.150E+02 0.113E+03 -.834E+01   -.132E+02 -.111E+03 0.783E+01   -.174E+01 -.129E+01 0.521E+00   -.393E-04 -.102E-03 -.609E-03
   -.349E+02 0.120E+03 0.198E+01   0.341E+02 -.117E+03 -.195E+01   0.758E+00 -.341E+01 -.216E-01   0.102E-03 -.144E-03 0.190E-03
   0.119E+02 0.118E+03 0.781E+01   -.103E+02 -.116E+03 -.732E+01   -.164E+01 -.131E+01 -.487E+00   -.596E-04 -.234E-04 -.221E-03
   0.161E+01 0.641E+01 -.630E+02   -.129E+01 -.641E+01 0.626E+02   -.314E+00 -.629E-02 0.463E+00   -.594E-04 0.239E-04 0.181E-03
   -.126E+02 0.233E+01 -.385E+02   0.123E+02 -.237E+01 0.392E+02   0.339E+00 0.292E-01 -.727E+00   -.174E-03 -.518E-03 0.134E-02
   0.171E+01 0.973E+00 -.518E+02   -.165E+01 -.958E+00 0.522E+02   -.573E-01 -.194E-01 -.366E+00   0.762E-04 -.208E-04 -.273E-03
   0.335E+01 0.154E+02 0.389E+02   -.326E+01 -.150E+02 -.396E+02   -.994E-01 -.340E+00 0.754E+00   -.822E-04 -.202E-03 0.543E-03
   0.262E+01 -.784E+01 0.650E+02   -.289E+01 0.784E+01 -.641E+02   0.266E+00 -.172E-02 -.874E+00   -.273E-03 0.265E-04 0.664E-03
   -.520E+00 -.469E+00 0.521E+02   0.533E+00 0.466E+00 -.520E+02   -.141E-01 0.502E-02 -.744E-01   -.410E-04 0.114E-03 -.257E-03
   0.475E+01 0.118E+01 -.634E+02   -.461E+01 -.118E+01 0.632E+02   -.139E+00 -.256E-02 0.215E+00   0.200E-04 0.905E-04 -.102E-02
   0.847E+01 -.189E+02 -.525E+02   -.879E+01 0.186E+02 0.520E+02   0.307E+00 0.267E+00 0.591E+00   -.889E-04 -.459E-03 0.987E-03
   0.241E+01 0.231E+00 -.411E+02   -.236E+01 -.226E+00 0.420E+02   -.457E-01 -.125E-01 -.907E+00   0.194E-04 0.852E-04 -.633E-03
   -.627E+01 0.301E+01 0.422E+02   0.622E+01 -.300E+01 -.427E+02   0.464E-01 -.118E-01 0.453E+00   -.986E-04 0.112E-03 -.105E-02
   -.156E+02 0.256E+02 0.416E+02   0.155E+02 -.254E+02 -.425E+02   0.495E-01 -.198E+00 0.919E+00   -.650E-03 0.201E-03 -.500E-04
   -.343E+01 -.158E+01 0.660E+02   0.333E+01 0.159E+01 -.654E+02   0.972E-01 -.159E-01 -.627E+00   0.316E-05 0.102E-03 -.451E-03
   0.102E+02 0.410E+02 -.152E+00   -.112E+02 -.403E+02 0.295E+00   0.101E+01 -.758E+00 -.136E+00   -.834E-05 0.481E-04 -.185E-03
   0.800E+01 0.324E+02 0.109E+02   -.914E+01 -.318E+02 -.108E+02   0.116E+01 -.586E+00 -.653E-01   0.844E-03 0.116E-03 -.927E-05
   0.856E+01 0.435E+02 -.147E+01   -.954E+01 -.427E+02 0.195E+01   0.988E+00 -.829E+00 -.480E+00   0.392E-03 -.580E-04 0.104E-03
   -.681E+01 -.432E+02 -.178E+00   0.780E+01 0.423E+02 0.670E-01   -.100E+01 0.842E+00 0.111E+00   -.465E-04 -.689E-04 -.361E-03
   -.202E+02 -.358E+02 -.227E+01   0.220E+02 0.348E+02 0.219E+01   -.178E+01 0.106E+01 0.702E-01   0.103E-02 0.502E-03 0.355E-03
   -.978E+01 -.413E+02 0.836E+00   0.108E+02 0.405E+02 -.449E+00   -.102E+01 0.760E+00 -.377E+00   0.123E-04 0.329E-04 0.587E-05
   -.409E+02 -.130E+02 0.230E-01   0.408E+02 0.117E+02 0.122E+00   0.177E+00 0.130E+01 -.135E+00   -.154E-03 -.266E-04 -.151E-03
   -.405E+02 -.121E+02 0.665E+01   0.404E+02 0.109E+02 -.699E+01   0.122E+00 0.118E+01 0.336E+00   -.379E-03 -.242E-03 0.519E-03
   -.428E+02 -.136E+02 -.158E+01   0.424E+02 0.124E+02 0.225E+01   0.314E+00 0.119E+01 -.663E+00   -.506E-03 0.237E-03 0.165E-03
   0.411E+02 0.144E+02 0.175E+01   -.409E+02 -.132E+02 -.175E+01   -.267E+00 -.125E+01 0.111E-01   -.292E-03 -.847E-04 -.329E-03
   0.494E+02 0.247E+01 0.831E+00   -.493E+02 -.340E+00 -.733E+00   -.873E-01 -.211E+01 -.116E+00   -.330E-03 -.441E-04 0.455E-04
   0.413E+02 0.122E+02 0.240E+00   -.411E+02 -.109E+02 0.859E-01   -.153E+00 -.128E+01 -.320E+00   -.167E-03 -.315E-04 -.728E-04
   0.316E+02 -.281E+02 -.176E+01   -.305E+02 0.286E+02 0.192E+01   -.115E+01 -.498E+00 -.146E+00   0.575E-04 -.811E-04 -.200E-03
   0.305E+02 -.241E+02 -.271E+01   -.299E+02 0.244E+02 0.213E+01   -.636E+00 -.304E+00 0.578E+00   -.415E-03 -.103E-02 0.320E-03
   0.320E+02 -.332E+02 0.125E+01   -.308E+02 0.336E+02 -.634E+00   -.122E+01 -.404E+00 -.617E+00   -.418E-04 -.530E-03 -.165E-03
   -.302E+02 0.284E+02 -.144E+00   0.289E+02 -.290E+02 0.450E-01   0.128E+01 0.597E+00 0.982E-01   -.102E-03 -.352E-03 -.294E-03
   -.202E+02 0.152E+02 0.945E+01   0.196E+02 -.163E+02 -.843E+01   0.674E+00 0.112E+01 -.103E+01   -.708E-03 -.296E-02 0.422E-03
   -.318E+02 0.289E+02 0.175E+00   0.306E+02 -.293E+02 0.279E+00   0.119E+01 0.488E+00 -.443E+00   0.101E-03 -.407E-05 0.923E-04
   0.113E+01 0.189E+01 -.756E+02   -.126E+01 -.217E+01 0.834E+02   0.114E+00 0.269E+00 -.784E+01   0.157E-05 0.195E-04 0.119E-03
   -.626E+01 -.169E+02 -.711E+02   0.746E+01 0.201E+02 0.783E+02   -.120E+01 -.313E+01 -.732E+01   0.239E-03 0.561E-03 0.108E-03
   -.135E+00 0.183E+00 -.755E+02   0.148E+00 -.210E+00 0.833E+02   -.135E-01 0.244E-01 -.785E+01   0.108E-05 -.348E-05 -.301E-04
   0.218E+00 0.723E+00 -.754E+02   -.249E+00 -.801E+00 0.832E+02   0.291E-01 0.745E-01 -.786E+01   0.175E-05 -.402E-05 -.114E-03
   -.109E+02 -.257E+02 0.507E+02   0.128E+02 0.307E+02 -.562E+02   -.184E+01 -.484E+01 0.552E+01   0.218E-03 0.532E-03 -.112E-03
   -.426E-02 0.728E+00 -.744E+02   0.176E-01 -.795E+00 0.823E+02   -.172E-01 0.611E-01 -.785E+01   0.273E-07 0.275E-05 0.630E-04
   0.150E+02 0.303E+02 -.568E+02   -.171E+02 -.350E+02 0.625E+02   0.214E+01 0.489E+01 -.568E+01   0.194E-03 0.477E-03 -.302E-03
 -----------------------------------------------------------------------------------------------
   -.195E+01 -.121E+02 -.122E+03   -.355E-13 0.604E-12 -.369E-12   0.195E+01 0.121E+02 0.122E+03   0.968E-04 -.120E-01 -.503E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84596      0.70610      0.42695        -0.001938      0.000944     -0.000297
      2.69081      0.61561      7.40786         0.020691      0.002167     -0.009385
      2.84309      0.68833     14.24288         0.010880     -0.002291      0.008551
      1.89529      7.54701      6.38815         0.006241     -0.004907     -0.007528
      2.04136      7.57128     13.26903         0.025138     -0.007192      0.003175
      1.89172      7.55963     20.20756         0.002998      0.000660     -0.003135
      7.57182      2.12693      0.44007        -0.001645     -0.000785      0.000512
      7.69701      2.08402      7.41819        -0.009349      0.009642     -0.005209
      7.50365      2.12120     14.26978        -0.019228      0.010771      0.007362
     -2.65530      6.12969      6.35709        -0.014497      0.001783     -0.000242
     -2.85261      6.22519     13.24343        -0.007839      0.003023     -0.002652
     -2.71057      6.14236     20.19504        -0.005732     -0.000780     -0.004446
      3.95439      5.46995      0.42193        -0.000198     -0.003798     -0.002021
      3.95664      5.41204      7.33104        -0.013440     -0.039219     -0.002650
      3.93681      5.39486     14.22685        -0.008437     -0.033645     -0.009549
      0.84290      2.93878      6.42946        -0.004402     -0.010705     -0.001163
      0.77839      2.71694     13.33334        -0.013018      0.001606      0.025274
      0.83870      2.89104     20.21972         0.002369      0.005937      0.002704
      1.94352      7.62776      3.89158        -0.008910     -0.008263     -0.006602
      1.91860      7.54880     10.77652         0.032872      0.009482      0.009459
      1.92928      7.59359     17.70608        -0.003572     -0.002752     -0.000822
      2.93135      0.74261      2.92941         0.000300     -0.003616      0.000607
      3.00272      0.74431      9.88909         0.020213     -0.012643     -0.003654
      2.89607      0.70162     16.74501         0.006457     -0.013020      0.005734
     -2.71593      6.16563      3.85887         0.005342     -0.004213     -0.002142
     -2.71463      6.16473     10.75537        -0.025147      0.008411      0.000025
     -2.73755      6.15117     17.69223         0.001436     -0.000134     -0.001615
      7.47087      2.17038      2.93969        -0.002157     -0.000372      0.001015
      7.35315      2.20420      9.88843        -0.016317     -0.005314     -0.003068
      7.45910      2.15860     16.76789         0.000126      0.002603      0.005764
      0.83865      2.74518      3.92598        -0.007391     -0.003794     -0.000743
      0.75389      2.51641     10.88299        -0.007740     -0.096869      0.031165
      0.82097      2.81212     17.72079        -0.002394     -0.002507      0.006197
      3.97081      5.43029      2.92417        -0.003056      0.003349     -0.001307
      3.96412      5.44558      9.84084         0.007975     -0.014711      0.002689
      3.95567      5.42919     16.73487        -0.004672      0.018602     -0.010303
     -0.82797      4.04033      1.69251        -0.004272     -0.000876      0.004192
     -0.83567      4.04103      8.68710        -0.002768     -0.007321      0.013122
     -0.85106      4.02049     15.50404        -0.002907      0.008362      0.002066
      5.64331      4.27009      5.10554        -0.004470      0.000094     -0.003751
      5.65526      4.22329     12.00565         0.005171     -0.009133     -0.000604
      5.62755      4.25414     18.94210        -0.006490     -0.000544     -0.001114
      1.72371      5.54705      1.68165        -0.000109     -0.004386      0.001091
      1.72265      5.56995      8.59490         0.000709     -0.000715      0.006889
      1.71210      5.52349     15.49091        -0.009649     -0.007466     -0.008737
      3.07245      2.75159      5.15500        -0.006226     -0.007111     -0.003216
      3.03683      2.68550     12.05902        -0.010872     -0.050860      0.014710
      3.06975      2.75673     18.94440         0.002761     -0.002907      0.004420
     -0.84739      7.01282      1.65943        -0.000350      0.001192      0.000020
     -0.84431      7.00317      8.58961         0.026108      0.001020     -0.014303
     -0.87043      6.98060     15.47012         0.010396     -0.012325     -0.004542
      5.67509      1.31420      5.17500        -0.000351     -0.005946     -0.000844
      5.65067      1.25351     12.06061         0.018043     -0.001622      0.007620
      5.64462      1.28910     18.96071        -0.000295      0.001369      0.004861
      5.04117      1.05120      1.61981        -0.000321     -0.000436      0.001242
      4.98667      1.06252      8.42203         0.014924      0.006377     -0.007790
      5.02381      1.01956     15.44712         0.005273     -0.005612      0.010053
     -0.23855      7.28079      5.11235        -0.002703     -0.004910      0.007294
     -0.15925      7.18991     12.12153         0.023096     -0.003179     -0.007206
     -0.24392      7.25037     18.92617         0.000827     -0.001890      0.006553
      6.16382      3.85272      1.62408        -0.002847     -0.000525      0.003248
      6.16850      3.84440      8.45427        -0.006451      0.004823     -0.001825
      6.14045      3.85381     15.46081        -0.005772      0.004988      0.018291
     -1.34619      4.43226      5.07934        -0.004707     -0.002210      0.011055
     -1.37378      4.53201     12.09786         0.000488      0.014233     -0.018702
     -1.36546      4.44379     18.93048        -0.002787      0.000317      0.003082
      3.16379      3.42248      1.65747         0.000725     -0.002735      0.005931
      3.11209      3.41521      8.62104        -0.019865     -0.010660      0.020764
      3.14384      3.39268     15.50077        -0.000537     -0.005145      0.025113
      1.62812      4.87158      5.05238        -0.005277     -0.006407      0.004593
      1.52809      4.71663     11.97432        -0.003104     -0.050111     -0.046066
      1.62732      4.87852     18.90960         0.001502     -0.000515     -0.000271
      0.01422      0.01482      1.90552        -0.000633     -0.000775     -0.007072
      4.71301      8.15883      8.93144         0.008025      0.025484     -0.121117
      4.76807      8.27587     15.72568        -0.000082      0.000833      0.016211
      0.01345     -0.00048      5.37265        -0.004937     -0.006596      0.003215
      9.56496      0.04102     12.09627         0.049631      0.083661     -0.000196
      0.00638      0.01048     19.16744        -0.000271      0.000912     -0.006800
      1.20505      2.08656      1.67065        -0.000255     -0.001347      0.004859
      1.12055      1.99695      8.57883         0.004382     -0.006608     -0.017570
      1.19850      2.05934     15.56373         0.004437     -0.010942      0.014466
      3.58203      6.21240      5.09122        -0.003966     -0.007087      0.002474
      3.50257      6.02921     12.05043         0.006644     -0.001565     -0.013977
      3.58437      6.20943     18.95360         0.000575     -0.000476      0.001167
      7.17273      0.01660      1.65892        -0.000874     -0.001313      0.002134
      7.10976      0.01943      8.53090        -0.000281     -0.005838     -0.018005
      7.16455      0.00370     15.52672         0.005372      0.001959      0.005243
      2.39427      0.01770      5.08867        -0.003799     -0.003932      0.003868
      2.64332     -0.01063     12.04014         0.006716      0.002084     -0.001988
      2.40025      0.00647     18.95822         0.000486     -0.002462      0.005300
     -3.56993      6.21485      1.64724        -0.000691     -0.001049      0.002749
     -3.48894      6.19545      8.48687        -0.039228     -0.006527     -0.009310
      5.96233      6.21421     15.50863        -0.003511      0.003787     -0.000498
     -1.18503      2.06864      5.10609        -0.004885     -0.005047      0.005085
      8.03624      2.28844     12.06323        -0.053292      0.011506     -0.000131
     -1.19170      2.08276     18.96807         0.000063      0.000908      0.006741
      0.03432      5.50348      6.82598        -0.001685     -0.008006      0.003176
      0.01991      5.46946     13.83049         0.004211     -0.016236     -0.008534
      0.01838      5.52008     20.68798         0.000320     -0.003555      0.005150
      4.74354      2.85644      6.79242        -0.009688      0.002463     -0.000779
      4.74057      2.77147     13.78836        -0.006273     -0.001923      0.013271
      4.77385      2.78293     20.66231        -0.000973      0.001236      0.006122
      4.80126      2.75853      3.38229        -0.000134     -0.005040      0.003290
      4.76266      2.72350     10.25491        -0.006325     -0.010414     -0.003178
      4.79061      2.75011     17.25307         0.002661     -0.007195      0.008150
      0.00068      5.56198      3.36230        -0.003843     -0.000346      0.004946
     -0.00222      5.58230     10.28180        -0.003738      0.009585     -0.009605
     -0.01085      5.52781     17.23475        -0.000512      0.000576      0.002042
      3.68780      0.27114      1.65795         0.000480     -0.005700      0.007391
      3.65709      0.25611      8.56440         0.016220     -0.006031     -0.011732
      3.67031      0.24089     15.48547         0.006492      0.003525      0.002190
      1.11972      8.05155      5.13769        -0.002981     -0.002059     -0.000439
      1.17679      8.00285     12.06001         0.025082     -0.004709     -0.011494
      1.10951      8.03065     18.95468         0.002459     -0.007640      0.009749
      7.51502      3.06952      1.67389         0.000841      0.001582      0.010059
      7.51317      3.06727      8.60028        -0.004401      0.000141     -0.004032
      7.48432      3.06191     15.51212        -0.016432      0.000120      0.007414
     -2.69031      5.22642      5.09366        -0.005711     -0.003887      0.002422
     -2.75272      5.27684     12.02568        -0.008133      0.011621     -0.017687
     -2.71777      5.22662     18.94400         0.002224      0.006656      0.005401
      3.16802      4.98482      1.67231        -0.004690      0.001063      0.008580
      3.15415      4.97802      8.58806        -0.012550     -0.020471     -0.000182
      3.15375      4.95417     15.50139         0.007995     -0.011482     -0.006295
      1.62455      3.31057      5.13698        -0.003211     -0.007036     -0.001171
      1.55798      3.15347     12.06432        -0.009221     -0.038685     -0.004711
      1.62485      3.31687     18.95378        -0.007340      0.000963      0.011148
     -4.77653      8.23802      6.35035        -0.010825     -0.011070      0.012331
      0.17011      0.45293     12.97686        -0.001081      0.062219     -0.068005
      0.00807      0.00716     20.14636        -0.000560     -0.002406      0.004853
      0.01065      0.00521      2.88366        -0.002577     -0.003069      0.005798
      0.26371      0.70878     11.39822         0.049070      0.178808     -0.007289
      4.77061      8.26903     16.70520        -0.003906     -0.005990      0.019126
      4.44437      7.54405      9.64586         0.070257      0.188143      0.036736
 -----------------------------------------------------------------------------------
    total drift:                               -0.000634     -0.004067     -0.002855


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.49515342 eV

  energy  without entropy=     -941.49515342  energy(sigma->0) =     -941.49515342
 
 d Force = 0.7675662E-02[ 0.752E-02, 0.783E-02]  d Energy = 0.7684032E-02-0.837E-05
 d Force =-0.2664827E+00[-0.272E+00,-0.261E+00]  d Ewald  =-0.2664775E+00-0.517E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80070     -4.56325     -0.33861
     -4.56325    -51.52094     -0.86009
     -0.33861     -0.86009    -49.29954
  FORCES: max atom, RMS     0.204165    0.034654
  FORCE total and by dimension    0.399650    0.188143
  Stress total and by dimension   86.658611   51.520936
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.771E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6443
 eigenvalue spectrum of G is  0.2053  3.0833


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.99 KBytes
  max/ min on nodes  :       5755.73       4786.91

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.52: real time   11.57


----------------------------------------- Iteration   49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.3056816E-02  (-0.2046099E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8765764 magnetization 

 Broyden mixing:
  rms(total) = 0.11794E-01    rms(broyden)= 0.11737E-01
  rms(prec ) = 0.12013E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.51068809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83100282
  PAW double counting   =    101756.18994648  -101752.52826315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.92606849
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49820993 eV

  energy without entropy =     -941.49820993  energy(sigma->0) =     -941.49820993


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4691562E-03  (-0.5575117E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8765466 magnetization 

 Broyden mixing:
  rms(total) = 0.52692E-02    rms(broyden)= 0.52536E-02
  rms(prec ) = 0.55105E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9845
  0.9845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.51338706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83110194
  PAW double counting   =    101756.58644065  -101752.92396473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.92473039
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49867909 eV

  energy without entropy =     -941.49867909  energy(sigma->0) =     -941.49867909


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  5001
 total energy-change (2. order) : 0.5073490E-04  (-0.1588666E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8765268 magnetization 

 Broyden mixing:
  rms(total) = 0.31739E-02    rms(broyden)= 0.31721E-02
  rms(prec ) = 0.33272E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6164
  1.0107  2.2221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.52049366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83151726
  PAW double counting   =    101756.63736375  -101752.97414788
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91872832
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49862836 eV

  energy without entropy =     -941.49862836  energy(sigma->0) =     -941.49862836


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4123
 total energy-change (2. order) : 0.8573188E-05  (-0.1300446E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8764779 magnetization 

 Broyden mixing:
  rms(total) = 0.97663E-03    rms(broyden)= 0.97518E-03
  rms(prec ) = 0.10446E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3947
  2.1660  1.0091  1.0091

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.53009029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83205246
  PAW double counting   =    101756.67353116  -101753.00941802
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91055559
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49861978 eV

  energy without entropy =     -941.49861978  energy(sigma->0) =     -941.49861978


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4613
 total energy-change (2. order) : 0.3696870E-05  (-0.9781360E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8764749 magnetization 

 Broyden mixing:
  rms(total) = 0.37381E-03    rms(broyden)= 0.37353E-03
  rms(prec ) = 0.39959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3858
  2.3337  1.1276  1.1276  0.9542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.52828339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83192850
  PAW double counting   =    101756.64912259  -101752.98497638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91226790
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49861609 eV

  energy without entropy =     -941.49861609  energy(sigma->0) =     -941.49861609


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.55: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.92

 eigenvalue-minimisations  :  2799
 total energy-change (2. order) : 0.1657463E-07  (-0.1938761E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8764749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.62253998
  -Hartree energ DENC   =    -17301.52797026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83191094
  PAW double counting   =    101756.62463079  -101752.96041428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91263374
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.49861607 eV

  energy without entropy =     -941.49861607  energy(sigma->0) =     -941.49861607


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5790       3 -71.5853       4 -71.3433       5 -71.8206
       6 -71.2532       7 -71.2274       8 -71.5582       9 -71.6406      10 -71.3661
      11 -71.7271      12 -71.2545      13 -71.2426      14 -71.5052      15 -71.6286
      16 -71.3166      17 -71.8088      18 -71.2515      19 -71.2977      20 -71.8236
      21 -71.3313      22 -71.2194      23 -71.6247      24 -71.4601      25 -71.3279
      26 -71.7551      27 -71.3234      28 -71.2089      29 -71.6802      30 -71.4781
      31 -71.2885      32 -71.9860      33 -71.3487      34 -71.2182      35 -71.6478
      36 -71.4729      37 -71.4516      38 -71.8122      39 -71.7709      40 -71.5750
      41 -72.0625      42 -71.5235      43 -71.4560      44 -71.7319      45 -71.7892
      46 -71.5785      47 -72.0131      48 -71.5291      49 -71.4620      50 -71.8131
      51 -71.7491      52 -71.5426      53 -72.1281      54 -71.5228      55 -71.4367
      56 -71.8032      57 -71.7210      58 -71.5198      59 -72.1723      60 -71.5002
      61 -71.4251      62 -71.7935      63 -71.7340      64 -71.5345      65 -72.0840
      66 -71.4991      67 -71.4350      68 -71.7202      69 -71.7495      70 -71.5323
      71 -72.1267      72 -71.5039      73 -70.9074      74 -71.2024      75 -71.1762
      76 -71.0167      77 -74.4371      78 -70.9682      79 -44.3203      80 -44.8698
      81 -44.5034      82 -44.4267      83 -45.2134      84 -44.3917      85 -44.3157
      86 -44.6041      87 -44.5679      88 -44.4335      89 -45.0102      90 -44.3759
      91 -44.3096      92 -44.6806      93 -44.5834      94 -44.4295      95 -45.1069
      96 -44.3710      97 -44.8760      98 -45.0252      99 -44.6511     100 -44.6912
     101 -45.0292     102 -44.5717     103 -44.6967     104 -45.1278     105 -44.7988
     106 -44.5843     107 -45.0025     108 -44.7259     109 -86.2738     110 -86.6352
     111 -86.5628     112 -86.3624     113 -86.9051     114 -86.3373     115 -86.2664
     116 -86.6417     117 -86.5847     118 -86.3811     119 -86.8335     120 -86.3357
     121 -86.2736     122 -86.5933     123 -86.5902     124 -86.3684     125 -86.9290
     126 -86.3423     127 -35.7303     128 -38.0900     129 -35.6756     130 -35.6320
     131 -37.7047     132 -35.8682     133 -36.0112
 
 
 
 E-fermi :   2.2803     XC(G=0): -10.0043     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3334      2.00000
      2     -36.2548      2.00000
      3     -36.2349      2.00000
      4     -36.1566      2.00000
      5     -36.1492      2.00000
      6     -36.1462      2.00000
      7     -36.1245      2.00000
      8     -35.9817      2.00000
      9     -35.9776      2.00000
     10     -35.9112      2.00000
     11     -35.8447      2.00000
     12     -35.8233      2.00000
     13     -35.8068      2.00000
     14     -35.8020      2.00000
     15     -35.7628      2.00000
     16     -35.7343      2.00000
     17     -35.7081      2.00000
     18     -35.7034      2.00000
     19     -35.6950      2.00000
     20     -35.6904      2.00000
     21     -35.6373      2.00000
     22     -35.5566      2.00000
     23     -35.5520      2.00000
     24     -35.5502      2.00000
     25     -35.5158      2.00000
     26     -35.5010      2.00000
     27     -35.4962      2.00000
     28     -35.4438      2.00000
     29     -35.4396      2.00000
     30     -35.4344      2.00000
     31     -19.1704      2.00000
     32     -18.6450      2.00000
     33     -18.5628      2.00000
     34     -18.4950      2.00000
     35     -18.3602      2.00000
     36     -18.3368      2.00000
     37     -18.3147      2.00000
     38     -18.2740      2.00000
     39     -18.2322      2.00000
     40     -18.2150      2.00000
     41     -18.1042      2.00000
     42     -18.0735      2.00000
     43     -18.0492      2.00000
     44     -18.0365      2.00000
     45     -18.0137      2.00000
     46     -18.0115      2.00000
     47     -17.9670      2.00000
     48     -17.8883      2.00000
     49     -17.8830      2.00000
     50     -17.6808      2.00000
     51     -17.5931      2.00000
     52     -17.5320      2.00000
     53     -17.5064      2.00000
     54     -17.4952      2.00000
     55     -17.4402      2.00000
     56     -17.4222      2.00000
     57     -17.3869      2.00000
     58     -17.3675      2.00000
     59     -17.3598      2.00000
     60     -17.3455      2.00000
     61     -17.3024      2.00000
     62     -17.2974      2.00000
     63     -17.2875      2.00000
     64     -17.2719      2.00000
     65     -17.2517      2.00000
     66     -17.2243      2.00000
     67     -17.2001      2.00000
     68     -17.1966      2.00000
     69     -17.1896      2.00000
     70     -17.1624      2.00000
     71     -17.1529      2.00000
     72     -17.1386      2.00000
     73     -17.1192      2.00000
     74     -17.1157      2.00000
     75     -17.0823      2.00000
     76     -17.0716      2.00000
     77     -17.0666      2.00000
     78     -17.0608      2.00000
     79     -17.0503      2.00000
     80     -17.0458      2.00000
     81     -17.0309      2.00000
     82     -17.0286      2.00000
     83     -17.0192      2.00000
     84     -16.9988      2.00000
     85     -16.9835      2.00000
     86     -16.9701      2.00000
     87     -16.9666      2.00000
     88     -16.9460      2.00000
     89     -16.9451      2.00000
     90     -16.9431      2.00000
     91     -16.9348      2.00000
     92     -16.9167      2.00000
     93     -16.9073      2.00000
     94     -16.8976      2.00000
     95     -16.8764      2.00000
     96     -16.8681      2.00000
     97     -16.8649      2.00000
     98     -16.8544      2.00000
     99     -16.8519      2.00000
    100     -16.8441      2.00000
    101     -16.8287      2.00000
    102     -16.8224      2.00000
    103     -16.8151      2.00000
    104     -16.8024      2.00000
    105     -16.7903      2.00000
    106     -16.7795      2.00000
    107     -16.7672      2.00000
    108     -16.7644      2.00000
    109     -16.7589      2.00000
    110     -16.7510      2.00000
    111     -16.7333      2.00000
    112     -16.7225      2.00000
    113     -16.7010      2.00000
    114     -16.6953      2.00000
    115     -16.6924      2.00000
    116     -16.6831      2.00000
    117     -16.6786      2.00000
    118     -16.6748      2.00000
    119     -16.6608      2.00000
    120     -16.6597      2.00000
    121     -16.6391      2.00000
    122     -16.6281      2.00000
    123     -16.6017      2.00000
    124     -16.5987      2.00000
    125     -16.5847      2.00000
    126     -16.5770      2.00000
    127     -16.5653      2.00000
    128     -16.5626      2.00000
    129     -16.5495      2.00000
    130     -16.5450      2.00000
    131     -16.5394      2.00000
    132     -16.4789      2.00000
    133     -16.4723      2.00000
    134     -16.4516      2.00000
    135     -16.4306      2.00000
    136     -16.4278      2.00000
    137     -16.4052      2.00000
    138     -16.3528      2.00000
    139     -16.3470      2.00000
    140     -15.7562      2.00000
    141     -15.6885      2.00000
    142     -15.6786      2.00000
    143     -15.6569      2.00000
    144     -15.5659      2.00000
    145     -15.5071      2.00000
    146     -15.4741      2.00000
    147     -15.4478      2.00000
    148     -15.4195      2.00000
    149     -15.4000      2.00000
    150     -15.3874      2.00000
    151     -15.3664      2.00000
    152     -15.3612      2.00000
    153     -15.3555      2.00000
    154     -15.3432      2.00000
    155     -15.3108      2.00000
    156     -15.2914      2.00000
    157     -15.2784      2.00000
    158     -15.2458      2.00000
    159     -15.2353      2.00000
    160     -15.2030      2.00000
    161     -15.1965      2.00000
    162     -15.1890      2.00000
    163     -15.1797      2.00000
    164     -15.1749      2.00000
    165     -15.1690      2.00000
    166     -15.1573      2.00000
    167     -15.1451      2.00000
    168     -15.1320      2.00000
    169     -15.1247      2.00000
    170     -15.0965      2.00000
    171     -15.0914      2.00000
    172     -15.0691      2.00000
    173     -15.0612      2.00000
    174     -15.0594      2.00000
    175     -15.0216      2.00000
    176     -14.9886      2.00000
    177     -14.9728      2.00000
    178     -14.9704      2.00000
    179     -14.9566      2.00000
    180     -14.9518      2.00000
    181     -14.9391      2.00000
    182     -14.9335      2.00000
    183     -14.9326      2.00000
    184     -14.9307      2.00000
    185     -14.8953      2.00000
    186     -14.8578      2.00000
    187     -14.8546      2.00000
    188     -14.8399      2.00000
    189     -14.8350      2.00000
    190     -14.8283      2.00000
    191     -14.7723      2.00000
    192     -14.7641      2.00000
    193     -14.7597      2.00000
    194     -14.7456      2.00000
    195     -14.7245      2.00000
    196     -14.5795      2.00000
    197     -14.5354      2.00000
    198     -14.4547      2.00000
    199      -6.9030      2.00000
    200      -5.5144      2.00000
    201      -5.2698      2.00000
    202      -5.2054      2.00000
    203      -5.1650      2.00000
    204      -5.1127      2.00000
    205      -4.9911      2.00000
    206      -4.9584      2.00000
    207      -4.9426      2.00000
    208      -4.9241      2.00000
    209      -4.9117      2.00000
    210      -4.8160      2.00000
    211      -4.7394      2.00000
    212      -4.7324      2.00000
    213      -4.6790      2.00000
    214      -4.6692      2.00000
    215      -4.6465      2.00000
    216      -4.5932      2.00000
    217      -4.5892      2.00000
    218      -3.6484      2.00000
    219      -3.3459      2.00000
    220      -3.3183      2.00000
    221      -3.2329      2.00000
    222      -3.1607      2.00000
    223      -3.0891      2.00000
    224      -3.0840      2.00000
    225      -3.0670      2.00000
    226      -3.0613      2.00000
    227      -3.0340      2.00000
    228      -3.0010      2.00000
    229      -2.9503      2.00000
    230      -2.9352      2.00000
    231      -2.9101      2.00000
    232      -2.8892      2.00000
    233      -2.8552      2.00000
    234      -2.8492      2.00000
    235      -2.8373      2.00000
    236      -2.8326      2.00000
    237      -2.8189      2.00000
    238      -2.8075      2.00000
    239      -2.7896      2.00000
    240      -2.7816      2.00000
    241      -2.7600      2.00000
    242      -2.7505      2.00000
    243      -2.7285      2.00000
    244      -2.7179      2.00000
    245      -2.6715      2.00000
    246      -2.6622      2.00000
    247      -2.6565      2.00000
    248      -2.6329      2.00000
    249      -2.6280      2.00000
    250      -2.6123      2.00000
    251      -2.6031      2.00000
    252      -2.5725      2.00000
    253      -2.5613      2.00000
    254      -2.5313      2.00000
    255      -2.5290      2.00000
    256      -2.5205      2.00000
    257      -2.4749      2.00000
    258      -2.4625      2.00000
    259      -2.4497      2.00000
    260      -2.4428      2.00000
    261      -2.3703      2.00000
    262      -2.3579      2.00000
    263      -2.3520      2.00000
    264      -2.3484      2.00000
    265      -2.3343      2.00000
    266      -2.3092      2.00000
    267      -2.2948      2.00000
    268      -2.2852      2.00000
    269      -2.2784      2.00000
    270      -2.2041      2.00000
    271      -2.1981      2.00000
    272      -2.1922      2.00000
    273      -2.1685      2.00000
    274      -2.1668      2.00000
    275      -2.1211      2.00000
    276      -1.9688      2.00000
    277      -1.7050      2.00000
    278      -1.6543      2.00000
    279      -1.3416      2.00000
    280      -1.2650      2.00000
    281      -1.1040      2.00000
    282      -1.0829      2.00000
    283      -1.0360      2.00000
    284      -1.0078      2.00000
    285      -0.9267      2.00000
    286      -0.9001      2.00000
    287      -0.8783      2.00000
    288      -0.8541      2.00000
    289      -0.8408      2.00000
    290      -0.8176      2.00000
    291      -0.7584      2.00000
    292      -0.7543      2.00000
    293      -0.7288      2.00000
    294      -0.7028      2.00000
    295      -0.6824      2.00000
    296      -0.6652      2.00000
    297      -0.6389      2.00000
    298      -0.6229      2.00000
    299      -0.6038      2.00000
    300      -0.5892      2.00000
    301      -0.5863      2.00000
    302      -0.5714      2.00000
    303      -0.5361      2.00000
    304      -0.5256      2.00000
    305      -0.5177      2.00000
    306      -0.5089      2.00000
    307      -0.4495      2.00000
    308      -0.4363      2.00000
    309      -0.4183      2.00000
    310      -0.4109      2.00000
    311      -0.4085      2.00000
    312      -0.3990      2.00000
    313      -0.3968      2.00000
    314      -0.3781      2.00000
    315      -0.3638      2.00000
    316      -0.3514      2.00000
    317      -0.3076      2.00000
    318      -0.2928      2.00000
    319      -0.2822      2.00000
    320      -0.2756      2.00000
    321      -0.2503      2.00000
    322      -0.2407      2.00000
    323      -0.2364      2.00000
    324      -0.2315      2.00000
    325      -0.1798      2.00000
    326      -0.1768      2.00000
    327      -0.1490      2.00000
    328      -0.1262      2.00000
    329      -0.1100      2.00000
    330      -0.0992      2.00000
    331      -0.0955      2.00000
    332      -0.0844      2.00000
    333      -0.0697      2.00000
    334      -0.0649      2.00000
    335      -0.0375      2.00000
    336       0.0014      2.00000
    337       0.0064      2.00000
    338       0.0225      2.00000
    339       0.0836      2.00000
    340       0.1050      2.00000
    341       0.1207      2.00000
    342       0.1258      2.00000
    343       0.1418      2.00000
    344       0.1589      2.00000
    345       0.1895      2.00000
    346       0.2090      2.00000
    347       0.2212      2.00000
    348       0.2359      2.00000
    349       0.2584      2.00000
    350       0.2637      2.00000
    351       0.2807      2.00000
    352       0.2876      2.00000
    353       0.3019      2.00000
    354       0.3167      2.00000
    355       0.3704      2.00000
    356       0.3710      2.00000
    357       0.4002      2.00000
    358       0.4051      2.00000
    359       0.4215      2.00000
    360       0.4317      2.00000
    361       0.4441      2.00000
    362       0.4494      2.00000
    363       0.5208      2.00000
    364       0.5229      2.00000
    365       0.5672      2.00000
    366       0.6462      2.00000
    367       0.6493      2.00000
    368       0.7679      2.00000
    369       0.7783      2.00000
    370       0.8524      2.00000
    371       0.8931      2.00000
    372       0.8991      2.00000
    373       0.9378      2.00000
    374       0.9717      2.00000
    375       0.9940      2.00000
    376       1.0134      2.00000
    377       1.0393      2.00000
    378       1.0446      2.00000
    379       1.0629      2.00000
    380       1.0885      2.00000
    381       1.1048      2.00000
    382       1.1210      2.00000
    383       1.1327      2.00000
    384       1.1555      2.00000
    385       1.1654      2.00000
    386       1.1674      2.00000
    387       1.2038      2.00000
    388       1.2206      2.00000
    389       1.2391      2.00000
    390       1.2460      2.00000
    391       1.2542      2.00000
    392       1.2713      2.00000
    393       1.2860      2.00000
    394       1.2903      2.00000
    395       1.3281      2.00000
    396       1.3476      2.00000
    397       1.3664      2.00000
    398       1.3957      2.00000
    399       1.4261      2.00000
    400       1.4374      2.00000
    401       1.4432      2.00000
    402       1.4591      2.00000
    403       1.4670      2.00000
    404       1.4729      2.00000
    405       1.4789      2.00000
    406       1.4967      2.00000
    407       1.5062      2.00000
    408       1.5402      2.00000
    409       1.5589      2.00000
    410       1.5689      2.00000
    411       1.5739      2.00000
    412       1.5873      2.00000
    413       1.5994      2.00000
    414       1.6033      2.00000
    415       1.6481      2.00000
    416       1.6516      2.00000
    417       1.6607      2.00000
    418       1.6902      2.00000
    419       1.7103      2.00000
    420       1.7393      2.00000
    421       1.7513      2.00000
    422       1.7772      2.00000
    423       1.7966      2.00000
    424       1.8195      2.00000
    425       1.8271      2.00000
    426       1.8773      2.00000
    427       1.9095      2.00000
    428       1.9123      2.00000
    429       1.9214      2.00000
    430       1.9879      2.00000
    431       1.9904      2.00000
    432       2.0063      2.00000
    433       6.8055      0.00000
    434       7.5836      0.00000
    435       7.7296      0.00000
    436       8.0752      0.00000
    437       8.1405      0.00000
    438       8.1733      0.00000
    439       8.2130      0.00000
    440       8.4226      0.00000
    441       8.4633      0.00000
    442       8.4713      0.00000
    443       8.5386      0.00000
    444       8.5460      0.00000
    445       8.5509      0.00000
    446       8.5753      0.00000
    447       8.5875      0.00000
    448       8.6105      0.00000
    449       8.6490      0.00000
    450       8.6774      0.00000
    451       8.7104      0.00000
    452       8.7369      0.00000
    453       8.7559      0.00000
    454       8.7667      0.00000
    455       8.8381      0.00000
    456       8.8496      0.00000
    457       8.8645      0.00000
    458       8.8969      0.00000
    459       8.9161      0.00000
    460       8.9339      0.00000
    461       8.9384      0.00000
    462       8.9501      0.00000
    463       8.9540      0.00000
    464       8.9721      0.00000
    465       8.9920      0.00000
    466       9.0078      0.00000
    467       9.0278      0.00000
    468       9.0593      0.00000
    469       9.0921      0.00000
    470       9.1351      0.00000
    471       9.1516      0.00000
    472       9.1587      0.00000
    473       9.1753      0.00000
    474       9.2004      0.00000
    475       9.2143      0.00000
    476       9.2298      0.00000
    477       9.2556      0.00000
    478       9.2727      0.00000
    479       9.2801      0.00000
    480       9.2907      0.00000
    481       9.3012      0.00000
    482       9.3111      0.00000
    483       9.3231      0.00000
    484       9.3354      0.00000
    485       9.3627      0.00000
    486       9.3748      0.00000
    487       9.4027      0.00000
    488       9.4405      0.00000
    489       9.4417      0.00000
    490       9.4510      0.00000
    491       9.4604      0.00000
    492       9.4775      0.00000
    493       9.4898      0.00000
    494       9.4966      0.00000
    495       9.5108      0.00000
    496       9.5218      0.00000
    497       9.5280      0.00000
    498       9.5466      0.00000
    499       9.5840      0.00000
    500       9.5941      0.00000
    501       9.5982      0.00000
    502       9.6267      0.00000
    503       9.6333      0.00000
    504       9.6455      0.00000
    505       9.6593      0.00000
    506       9.6716      0.00000
    507       9.6782      0.00000
    508       9.7004      0.00000
    509       9.7055      0.00000
    510       9.7331      0.00000
    511       9.7439      0.00000
    512       9.7546      0.00000
    513       9.7660      0.00000
    514       9.7680      0.00000
    515       9.7956      0.00000
    516       9.8042      0.00000
    517       9.8152      0.00000
    518       9.8347      0.00000
    519       9.8475      0.00000
    520       9.8564      0.00000
    521       9.8778      0.00000
    522       9.8910      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3334      2.00000
      2     -36.2548      2.00000
      3     -36.2349      2.00000
      4     -36.1566      2.00000
      5     -36.1492      2.00000
      6     -36.1462      2.00000
      7     -36.1245      2.00000
      8     -35.9817      2.00000
      9     -35.9776      2.00000
     10     -35.9112      2.00000
     11     -35.8447      2.00000
     12     -35.8233      2.00000
     13     -35.8068      2.00000
     14     -35.8020      2.00000
     15     -35.7628      2.00000
     16     -35.7343      2.00000
     17     -35.7081      2.00000
     18     -35.7034      2.00000
     19     -35.6950      2.00000
     20     -35.6904      2.00000
     21     -35.6373      2.00000
     22     -35.5567      2.00000
     23     -35.5520      2.00000
     24     -35.5502      2.00000
     25     -35.5158      2.00000
     26     -35.5010      2.00000
     27     -35.4962      2.00000
     28     -35.4438      2.00000
     29     -35.4396      2.00000
     30     -35.4344      2.00000
     31     -19.1813      2.00000
     32     -18.6717      2.00000
     33     -18.5257      2.00000
     34     -18.4604      2.00000
     35     -18.3874      2.00000
     36     -18.3347      2.00000
     37     -18.3184      2.00000
     38     -18.2688      2.00000
     39     -18.2296      2.00000
     40     -18.1917      2.00000
     41     -18.1201      2.00000
     42     -18.0950      2.00000
     43     -18.0593      2.00000
     44     -18.0362      2.00000
     45     -18.0085      2.00000
     46     -17.9987      2.00000
     47     -17.9745      2.00000
     48     -17.9083      2.00000
     49     -17.8561      2.00000
     50     -17.6369      2.00000
     51     -17.6263      2.00000
     52     -17.5343      2.00000
     53     -17.4892      2.00000
     54     -17.4790      2.00000
     55     -17.4584      2.00000
     56     -17.4396      2.00000
     57     -17.3898      2.00000
     58     -17.3700      2.00000
     59     -17.3315      2.00000
     60     -17.3277      2.00000
     61     -17.3206      2.00000
     62     -17.3000      2.00000
     63     -17.2851      2.00000
     64     -17.2545      2.00000
     65     -17.2376      2.00000
     66     -17.2205      2.00000
     67     -17.2056      2.00000
     68     -17.1906      2.00000
     69     -17.1882      2.00000
     70     -17.1726      2.00000
     71     -17.1631      2.00000
     72     -17.1527      2.00000
     73     -17.1251      2.00000
     74     -17.1026      2.00000
     75     -17.0961      2.00000
     76     -17.0863      2.00000
     77     -17.0751      2.00000
     78     -17.0604      2.00000
     79     -17.0589      2.00000
     80     -17.0412      2.00000
     81     -17.0331      2.00000
     82     -17.0181      2.00000
     83     -17.0174      2.00000
     84     -17.0055      2.00000
     85     -16.9845      2.00000
     86     -16.9768      2.00000
     87     -16.9740      2.00000
     88     -16.9571      2.00000
     89     -16.9503      2.00000
     90     -16.9370      2.00000
     91     -16.9319      2.00000
     92     -16.9205      2.00000
     93     -16.9110      2.00000
     94     -16.8901      2.00000
     95     -16.8866      2.00000
     96     -16.8776      2.00000
     97     -16.8673      2.00000
     98     -16.8551      2.00000
     99     -16.8515      2.00000
    100     -16.8402      2.00000
    101     -16.8233      2.00000
    102     -16.8146      2.00000
    103     -16.8102      2.00000
    104     -16.7980      2.00000
    105     -16.7859      2.00000
    106     -16.7785      2.00000
    107     -16.7668      2.00000
    108     -16.7643      2.00000
    109     -16.7504      2.00000
    110     -16.7412      2.00000
    111     -16.7381      2.00000
    112     -16.7233      2.00000
    113     -16.7161      2.00000
    114     -16.7063      2.00000
    115     -16.6996      2.00000
    116     -16.6967      2.00000
    117     -16.6859      2.00000
    118     -16.6759      2.00000
    119     -16.6606      2.00000
    120     -16.6372      2.00000
    121     -16.6281      2.00000
    122     -16.6202      2.00000
    123     -16.6039      2.00000
    124     -16.5881      2.00000
    125     -16.5870      2.00000
    126     -16.5810      2.00000
    127     -16.5751      2.00000
    128     -16.5596      2.00000
    129     -16.5492      2.00000
    130     -16.5451      2.00000
    131     -16.5345      2.00000
    132     -16.4957      2.00000
    133     -16.4730      2.00000
    134     -16.4469      2.00000
    135     -16.4354      2.00000
    136     -16.4101      2.00000
    137     -16.3966      2.00000
    138     -16.3688      2.00000
    139     -16.3454      2.00000
    140     -15.7629      2.00000
    141     -15.7005      2.00000
    142     -15.6690      2.00000
    143     -15.6256      2.00000
    144     -15.5517      2.00000
    145     -15.5034      2.00000
    146     -15.4825      2.00000
    147     -15.4608      2.00000
    148     -15.4413      2.00000
    149     -15.4082      2.00000
    150     -15.3761      2.00000
    151     -15.3725      2.00000
    152     -15.3609      2.00000
    153     -15.3479      2.00000
    154     -15.3316      2.00000
    155     -15.3071      2.00000
    156     -15.2953      2.00000
    157     -15.2856      2.00000
    158     -15.2464      2.00000
    159     -15.2293      2.00000
    160     -15.2174      2.00000
    161     -15.2102      2.00000
    162     -15.1964      2.00000
    163     -15.1878      2.00000
    164     -15.1793      2.00000
    165     -15.1761      2.00000
    166     -15.1656      2.00000
    167     -15.1472      2.00000
    168     -15.1380      2.00000
    169     -15.1180      2.00000
    170     -15.0951      2.00000
    171     -15.0756      2.00000
    172     -15.0740      2.00000
    173     -15.0529      2.00000
    174     -15.0444      2.00000
    175     -15.0358      2.00000
    176     -15.0152      2.00000
    177     -15.0055      2.00000
    178     -14.9850      2.00000
    179     -14.9768      2.00000
    180     -14.9575      2.00000
    181     -14.9319      2.00000
    182     -14.9199      2.00000
    183     -14.9146      2.00000
    184     -14.8962      2.00000
    185     -14.8861      2.00000
    186     -14.8687      2.00000
    187     -14.8553      2.00000
    188     -14.8452      2.00000
    189     -14.8261      2.00000
    190     -14.7965      2.00000
    191     -14.7736      2.00000
    192     -14.7687      2.00000
    193     -14.7550      2.00000
    194     -14.7302      2.00000
    195     -14.7127      2.00000
    196     -14.5683      2.00000
    197     -14.5242      2.00000
    198     -14.4582      2.00000
    199      -6.9036      2.00000
    200      -5.4341      2.00000
    201      -5.3160      2.00000
    202      -5.2248      2.00000
    203      -5.0979      2.00000
    204      -5.0700      2.00000
    205      -5.0044      2.00000
    206      -4.9761      2.00000
    207      -4.9609      2.00000
    208      -4.9287      2.00000
    209      -4.8828      2.00000
    210      -4.8023      2.00000
    211      -4.7932      2.00000
    212      -4.7504      2.00000
    213      -4.7019      2.00000
    214      -4.6784      2.00000
    215      -4.6616      2.00000
    216      -4.6046      2.00000
    217      -4.5374      2.00000
    218      -3.7772      2.00000
    219      -3.4319      2.00000
    220      -3.3955      2.00000
    221      -3.2725      2.00000
    222      -3.1960      2.00000
    223      -3.1397      2.00000
    224      -3.1126      2.00000
    225      -3.0981      2.00000
    226      -3.0785      2.00000
    227      -3.0536      2.00000
    228      -3.0142      2.00000
    229      -2.9832      2.00000
    230      -2.9642      2.00000
    231      -2.9577      2.00000
    232      -2.9336      2.00000
    233      -2.9295      2.00000
    234      -2.9038      2.00000
    235      -2.8611      2.00000
    236      -2.8140      2.00000
    237      -2.7897      2.00000
    238      -2.7800      2.00000
    239      -2.7738      2.00000
    240      -2.7581      2.00000
    241      -2.7360      2.00000
    242      -2.7287      2.00000
    243      -2.7208      2.00000
    244      -2.7021      2.00000
    245      -2.6849      2.00000
    246      -2.6701      2.00000
    247      -2.6556      2.00000
    248      -2.6339      2.00000
    249      -2.6283      2.00000
    250      -2.5907      2.00000
    251      -2.5895      2.00000
    252      -2.5761      2.00000
    253      -2.5639      2.00000
    254      -2.5374      2.00000
    255      -2.5148      2.00000
    256      -2.4932      2.00000
    257      -2.4826      2.00000
    258      -2.4520      2.00000
    259      -2.4447      2.00000
    260      -2.4001      2.00000
    261      -2.3825      2.00000
    262      -2.3716      2.00000
    263      -2.3436      2.00000
    264      -2.3350      2.00000
    265      -2.2836      2.00000
    266      -2.2686      2.00000
    267      -2.2442      2.00000
    268      -2.2199      2.00000
    269      -2.2006      2.00000
    270      -2.1902      2.00000
    271      -2.1740      2.00000
    272      -2.1444      2.00000
    273      -2.1187      2.00000
    274      -2.0882      2.00000
    275      -2.0460      2.00000
    276      -1.9653      2.00000
    277      -1.7187      2.00000
    278      -1.6485      2.00000
    279      -1.2027      2.00000
    280      -1.1335      2.00000
    281      -1.0824      2.00000
    282      -1.0662      2.00000
    283      -0.9844      2.00000
    284      -0.9798      2.00000
    285      -0.9522      2.00000
    286      -0.8608      2.00000
    287      -0.8434      2.00000
    288      -0.8291      2.00000
    289      -0.7955      2.00000
    290      -0.7787      2.00000
    291      -0.7538      2.00000
    292      -0.7372      2.00000
    293      -0.7243      2.00000
    294      -0.7068      2.00000
    295      -0.6926      2.00000
    296      -0.6740      2.00000
    297      -0.6561      2.00000
    298      -0.6415      2.00000
    299      -0.6137      2.00000
    300      -0.6076      2.00000
    301      -0.5961      2.00000
    302      -0.5632      2.00000
    303      -0.5504      2.00000
    304      -0.5408      2.00000
    305      -0.5088      2.00000
    306      -0.4907      2.00000
    307      -0.4679      2.00000
    308      -0.4606      2.00000
    309      -0.4399      2.00000
    310      -0.4249      2.00000
    311      -0.3955      2.00000
    312      -0.3720      2.00000
    313      -0.3639      2.00000
    314      -0.3594      2.00000
    315      -0.3453      2.00000
    316      -0.3331      2.00000
    317      -0.3046      2.00000
    318      -0.3001      2.00000
    319      -0.2904      2.00000
    320      -0.2835      2.00000
    321      -0.2599      2.00000
    322      -0.2356      2.00000
    323      -0.2263      2.00000
    324      -0.2236      2.00000
    325      -0.2146      2.00000
    326      -0.1976      2.00000
    327      -0.1756      2.00000
    328      -0.1545      2.00000
    329      -0.1489      2.00000
    330      -0.1299      2.00000
    331      -0.1186      2.00000
    332      -0.1115      2.00000
    333      -0.0737      2.00000
    334      -0.0630      2.00000
    335      -0.0467      2.00000
    336      -0.0081      2.00000
    337       0.0113      2.00000
    338       0.0146      2.00000
    339       0.0404      2.00000
    340       0.0455      2.00000
    341       0.0641      2.00000
    342       0.0869      2.00000
    343       0.0958      2.00000
    344       0.1186      2.00000
    345       0.1565      2.00000
    346       0.1730      2.00000
    347       0.2005      2.00000
    348       0.2204      2.00000
    349       0.2327      2.00000
    350       0.2411      2.00000
    351       0.2573      2.00000
    352       0.2812      2.00000
    353       0.3048      2.00000
    354       0.3339      2.00000
    355       0.3457      2.00000
    356       0.3759      2.00000
    357       0.4141      2.00000
    358       0.4243      2.00000
    359       0.4600      2.00000
    360       0.4736      2.00000
    361       0.4888      2.00000
    362       0.5296      2.00000
    363       0.5497      2.00000
    364       0.5641      2.00000
    365       0.6472      2.00000
    366       0.6797      2.00000
    367       0.6975      2.00000
    368       0.7178      2.00000
    369       0.7232      2.00000
    370       0.7901      2.00000
    371       0.8557      2.00000
    372       0.8849      2.00000
    373       0.9346      2.00000
    374       0.9621      2.00000
    375       0.9894      2.00000
    376       1.0256      2.00000
    377       1.0624      2.00000
    378       1.0838      2.00000
    379       1.1009      2.00000
    380       1.1086      2.00000
    381       1.1250      2.00000
    382       1.1445      2.00000
    383       1.1532      2.00000
    384       1.1629      2.00000
    385       1.2085      2.00000
    386       1.2214      2.00000
    387       1.2323      2.00000
    388       1.2494      2.00000
    389       1.2534      2.00000
    390       1.2611      2.00000
    391       1.2849      2.00000
    392       1.2891      2.00000
    393       1.3020      2.00000
    394       1.3161      2.00000
    395       1.3354      2.00000
    396       1.3522      2.00000
    397       1.3661      2.00000
    398       1.3911      2.00000
    399       1.3989      2.00000
    400       1.4172      2.00000
    401       1.4258      2.00000
    402       1.4413      2.00000
    403       1.4540      2.00000
    404       1.4706      2.00000
    405       1.4751      2.00000
    406       1.4884      2.00000
    407       1.4905      2.00000
    408       1.5100      2.00000
    409       1.5139      2.00000
    410       1.5394      2.00000
    411       1.5552      2.00000
    412       1.5695      2.00000
    413       1.5944      2.00000
    414       1.6013      2.00000
    415       1.6172      2.00000
    416       1.6249      2.00000
    417       1.6403      2.00000
    418       1.6526      2.00000
    419       1.6911      2.00000
    420       1.7061      2.00000
    421       1.7184      2.00000
    422       1.7392      2.00000
    423       1.7650      2.00000
    424       1.7791      2.00000
    425       1.7922      2.00000
    426       1.8115      2.00000
    427       1.8347      2.00000
    428       1.8802      2.00000
    429       1.9313      2.00000
    430       1.9609      2.00000
    431       1.9937      2.00000
    432       2.0422      2.00000
    433       7.2272      0.00000
    434       7.9323      0.00000
    435       7.9842      0.00000
    436       8.0778      0.00000
    437       8.1001      0.00000
    438       8.1752      0.00000
    439       8.2437      0.00000
    440       8.3097      0.00000
    441       8.3752      0.00000
    442       8.4560      0.00000
    443       8.4722      0.00000
    444       8.5104      0.00000
    445       8.5478      0.00000
    446       8.5675      0.00000
    447       8.5919      0.00000
    448       8.6032      0.00000
    449       8.6472      0.00000
    450       8.6894      0.00000
    451       8.7025      0.00000
    452       8.7307      0.00000
    453       8.7606      0.00000
    454       8.7987      0.00000
    455       8.8173      0.00000
    456       8.8314      0.00000
    457       8.8607      0.00000
    458       8.8787      0.00000
    459       8.9061      0.00000
    460       8.9076      0.00000
    461       8.9362      0.00000
    462       8.9764      0.00000
    463       8.9970      0.00000
    464       9.0119      0.00000
    465       9.0225      0.00000
    466       9.0332      0.00000
    467       9.0802      0.00000
    468       9.0928      0.00000
    469       9.1100      0.00000
    470       9.1281      0.00000
    471       9.1492      0.00000
    472       9.1663      0.00000
    473       9.1851      0.00000
    474       9.1894      0.00000
    475       9.2030      0.00000
    476       9.2166      0.00000
    477       9.2253      0.00000
    478       9.2592      0.00000
    479       9.2610      0.00000
    480       9.2699      0.00000
    481       9.2920      0.00000
    482       9.3125      0.00000
    483       9.3180      0.00000
    484       9.3354      0.00000
    485       9.3632      0.00000
    486       9.3701      0.00000
    487       9.3867      0.00000
    488       9.4008      0.00000
    489       9.4056      0.00000
    490       9.4110      0.00000
    491       9.4177      0.00000
    492       9.4413      0.00000
    493       9.4606      0.00000
    494       9.4697      0.00000
    495       9.4890      0.00000
    496       9.5176      0.00000
    497       9.5243      0.00000
    498       9.5415      0.00000
    499       9.5478      0.00000
    500       9.5635      0.00000
    501       9.5737      0.00000
    502       9.5950      0.00000
    503       9.6037      0.00000
    504       9.6111      0.00000
    505       9.6162      0.00000
    506       9.6469      0.00000
    507       9.6520      0.00000
    508       9.6726      0.00000
    509       9.6799      0.00000
    510       9.6891      0.00000
    511       9.6923      0.00000
    512       9.7091      0.00000
    513       9.7215      0.00000
    514       9.7271      0.00000
    515       9.7673      0.00000
    516       9.7787      0.00000
    517       9.8038      0.00000
    518       9.8153      0.00000
    519       9.8254      0.00000
    520       9.8360      0.00000
    521       9.8478      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3334      2.00000
      2     -36.2548      2.00000
      3     -36.2349      2.00000
      4     -36.1566      2.00000
      5     -36.1492      2.00000
      6     -36.1462      2.00000
      7     -36.1245      2.00000
      8     -35.9817      2.00000
      9     -35.9776      2.00000
     10     -35.9112      2.00000
     11     -35.8447      2.00000
     12     -35.8233      2.00000
     13     -35.8068      2.00000
     14     -35.8020      2.00000
     15     -35.7628      2.00000
     16     -35.7343      2.00000
     17     -35.7081      2.00000
     18     -35.7034      2.00000
     19     -35.6950      2.00000
     20     -35.6904      2.00000
     21     -35.6373      2.00000
     22     -35.5567      2.00000
     23     -35.5520      2.00000
     24     -35.5502      2.00000
     25     -35.5158      2.00000
     26     -35.5010      2.00000
     27     -35.4962      2.00000
     28     -35.4438      2.00000
     29     -35.4396      2.00000
     30     -35.4344      2.00000
     31     -19.1802      2.00000
     32     -18.6636      2.00000
     33     -18.5568      2.00000
     34     -18.4411      2.00000
     35     -18.3753      2.00000
     36     -18.3413      2.00000
     37     -18.3350      2.00000
     38     -18.2546      2.00000
     39     -18.2295      2.00000
     40     -18.1942      2.00000
     41     -18.1277      2.00000
     42     -18.0951      2.00000
     43     -18.0499      2.00000
     44     -18.0301      2.00000
     45     -18.0100      2.00000
     46     -17.9956      2.00000
     47     -17.9779      2.00000
     48     -17.9195      2.00000
     49     -17.8513      2.00000
     50     -17.6250      2.00000
     51     -17.6162      2.00000
     52     -17.5521      2.00000
     53     -17.4858      2.00000
     54     -17.4682      2.00000
     55     -17.4460      2.00000
     56     -17.4360      2.00000
     57     -17.3949      2.00000
     58     -17.3890      2.00000
     59     -17.3471      2.00000
     60     -17.3267      2.00000
     61     -17.3182      2.00000
     62     -17.3070      2.00000
     63     -17.2680      2.00000
     64     -17.2540      2.00000
     65     -17.2452      2.00000
     66     -17.2234      2.00000
     67     -17.2061      2.00000
     68     -17.1995      2.00000
     69     -17.1915      2.00000
     70     -17.1823      2.00000
     71     -17.1690      2.00000
     72     -17.1339      2.00000
     73     -17.1171      2.00000
     74     -17.0991      2.00000
     75     -17.0905      2.00000
     76     -17.0771      2.00000
     77     -17.0739      2.00000
     78     -17.0655      2.00000
     79     -17.0560      2.00000
     80     -17.0487      2.00000
     81     -17.0364      2.00000
     82     -17.0193      2.00000
     83     -17.0089      2.00000
     84     -17.0055      2.00000
     85     -16.9877      2.00000
     86     -16.9800      2.00000
     87     -16.9748      2.00000
     88     -16.9668      2.00000
     89     -16.9524      2.00000
     90     -16.9498      2.00000
     91     -16.9346      2.00000
     92     -16.9253      2.00000
     93     -16.8996      2.00000
     94     -16.8832      2.00000
     95     -16.8794      2.00000
     96     -16.8761      2.00000
     97     -16.8644      2.00000
     98     -16.8553      2.00000
     99     -16.8440      2.00000
    100     -16.8354      2.00000
    101     -16.8251      2.00000
    102     -16.8146      2.00000
    103     -16.8027      2.00000
    104     -16.7994      2.00000
    105     -16.7883      2.00000
    106     -16.7827      2.00000
    107     -16.7768      2.00000
    108     -16.7611      2.00000
    109     -16.7560      2.00000
    110     -16.7510      2.00000
    111     -16.7418      2.00000
    112     -16.7327      2.00000
    113     -16.7120      2.00000
    114     -16.7042      2.00000
    115     -16.7013      2.00000
    116     -16.6971      2.00000
    117     -16.6846      2.00000
    118     -16.6665      2.00000
    119     -16.6589      2.00000
    120     -16.6357      2.00000
    121     -16.6256      2.00000
    122     -16.6202      2.00000
    123     -16.6033      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5791      2.00000
    127     -16.5731      2.00000
    128     -16.5584      2.00000
    129     -16.5510      2.00000
    130     -16.5446      2.00000
    131     -16.5321      2.00000
    132     -16.4964      2.00000
    133     -16.4740      2.00000
    134     -16.4495      2.00000
    135     -16.4365      2.00000
    136     -16.4065      2.00000
    137     -16.3965      2.00000
    138     -16.3728      2.00000
    139     -16.3427      2.00000
    140     -15.7465      2.00000
    141     -15.7001      2.00000
    142     -15.6554      2.00000
    143     -15.6353      2.00000
    144     -15.5546      2.00000
    145     -15.5080      2.00000
    146     -15.5015      2.00000
    147     -15.4602      2.00000
    148     -15.4252      2.00000
    149     -15.4085      2.00000
    150     -15.3875      2.00000
    151     -15.3766      2.00000
    152     -15.3631      2.00000
    153     -15.3486      2.00000
    154     -15.3277      2.00000
    155     -15.3186      2.00000
    156     -15.2901      2.00000
    157     -15.2792      2.00000
    158     -15.2478      2.00000
    159     -15.2371      2.00000
    160     -15.2187      2.00000
    161     -15.2014      2.00000
    162     -15.1945      2.00000
    163     -15.1837      2.00000
    164     -15.1816      2.00000
    165     -15.1753      2.00000
    166     -15.1624      2.00000
    167     -15.1527      2.00000
    168     -15.1378      2.00000
    169     -15.1131      2.00000
    170     -15.1010      2.00000
    171     -15.0863      2.00000
    172     -15.0701      2.00000
    173     -15.0539      2.00000
    174     -15.0450      2.00000
    175     -15.0310      2.00000
    176     -15.0076      2.00000
    177     -14.9984      2.00000
    178     -14.9882      2.00000
    179     -14.9742      2.00000
    180     -14.9558      2.00000
    181     -14.9351      2.00000
    182     -14.9225      2.00000
    183     -14.9108      2.00000
    184     -14.8979      2.00000
    185     -14.8921      2.00000
    186     -14.8670      2.00000
    187     -14.8552      2.00000
    188     -14.8417      2.00000
    189     -14.8317      2.00000
    190     -14.7916      2.00000
    191     -14.7713      2.00000
    192     -14.7664      2.00000
    193     -14.7621      2.00000
    194     -14.7298      2.00000
    195     -14.7125      2.00000
    196     -14.5689      2.00000
    197     -14.5239      2.00000
    198     -14.4582      2.00000
    199      -6.9034      2.00000
    200      -5.4109      2.00000
    201      -5.3022      2.00000
    202      -5.2723      2.00000
    203      -5.1051      2.00000
    204      -5.0627      2.00000
    205      -5.0075      2.00000
    206      -4.9634      2.00000
    207      -4.9512      2.00000
    208      -4.9357      2.00000
    209      -4.8850      2.00000
    210      -4.8014      2.00000
    211      -4.7925      2.00000
    212      -4.7487      2.00000
    213      -4.6990      2.00000
    214      -4.6767      2.00000
    215      -4.6643      2.00000
    216      -4.6073      2.00000
    217      -4.5378      2.00000
    218      -3.7024      2.00000
    219      -3.4987      2.00000
    220      -3.3851      2.00000
    221      -3.2703      2.00000
    222      -3.2412      2.00000
    223      -3.1449      2.00000
    224      -3.1286      2.00000
    225      -3.0939      2.00000
    226      -3.0685      2.00000
    227      -3.0442      2.00000
    228      -3.0134      2.00000
    229      -2.9891      2.00000
    230      -2.9754      2.00000
    231      -2.9676      2.00000
    232      -2.9600      2.00000
    233      -2.9118      2.00000
    234      -2.8927      2.00000
    235      -2.8760      2.00000
    236      -2.8073      2.00000
    237      -2.7990      2.00000
    238      -2.7866      2.00000
    239      -2.7545      2.00000
    240      -2.7413      2.00000
    241      -2.7277      2.00000
    242      -2.7211      2.00000
    243      -2.7148      2.00000
    244      -2.7018      2.00000
    245      -2.6957      2.00000
    246      -2.6821      2.00000
    247      -2.6600      2.00000
    248      -2.6470      2.00000
    249      -2.6191      2.00000
    250      -2.6034      2.00000
    251      -2.5923      2.00000
    252      -2.5596      2.00000
    253      -2.5497      2.00000
    254      -2.5448      2.00000
    255      -2.5154      2.00000
    256      -2.4968      2.00000
    257      -2.4773      2.00000
    258      -2.4511      2.00000
    259      -2.4416      2.00000
    260      -2.3941      2.00000
    261      -2.3888      2.00000
    262      -2.3762      2.00000
    263      -2.3392      2.00000
    264      -2.3315      2.00000
    265      -2.2956      2.00000
    266      -2.2713      2.00000
    267      -2.2292      2.00000
    268      -2.2143      2.00000
    269      -2.1994      2.00000
    270      -2.1815      2.00000
    271      -2.1676      2.00000
    272      -2.1390      2.00000
    273      -2.1206      2.00000
    274      -2.0900      2.00000
    275      -2.0458      2.00000
    276      -1.9654      2.00000
    277      -1.6973      2.00000
    278      -1.6481      2.00000
    279      -1.1994      2.00000
    280      -1.1513      2.00000
    281      -1.0885      2.00000
    282      -1.0700      2.00000
    283      -0.9947      2.00000
    284      -0.9575      2.00000
    285      -0.9367      2.00000
    286      -0.8940      2.00000
    287      -0.8519      2.00000
    288      -0.8266      2.00000
    289      -0.7964      2.00000
    290      -0.7794      2.00000
    291      -0.7487      2.00000
    292      -0.7288      2.00000
    293      -0.7232      2.00000
    294      -0.7139      2.00000
    295      -0.6840      2.00000
    296      -0.6653      2.00000
    297      -0.6507      2.00000
    298      -0.6430      2.00000
    299      -0.6278      2.00000
    300      -0.6145      2.00000
    301      -0.5878      2.00000
    302      -0.5628      2.00000
    303      -0.5403      2.00000
    304      -0.5361      2.00000
    305      -0.5338      2.00000
    306      -0.4904      2.00000
    307      -0.4767      2.00000
    308      -0.4588      2.00000
    309      -0.4474      2.00000
    310      -0.4266      2.00000
    311      -0.3931      2.00000
    312      -0.3897      2.00000
    313      -0.3725      2.00000
    314      -0.3567      2.00000
    315      -0.3391      2.00000
    316      -0.3206      2.00000
    317      -0.3108      2.00000
    318      -0.2963      2.00000
    319      -0.2869      2.00000
    320      -0.2689      2.00000
    321      -0.2635      2.00000
    322      -0.2373      2.00000
    323      -0.2320      2.00000
    324      -0.2241      2.00000
    325      -0.2084      2.00000
    326      -0.2027      2.00000
    327      -0.1713      2.00000
    328      -0.1561      2.00000
    329      -0.1438      2.00000
    330      -0.1333      2.00000
    331      -0.1137      2.00000
    332      -0.0999      2.00000
    333      -0.0727      2.00000
    334      -0.0620      2.00000
    335      -0.0296      2.00000
    336      -0.0111      2.00000
    337      -0.0031      2.00000
    338       0.0131      2.00000
    339       0.0347      2.00000
    340       0.0497      2.00000
    341       0.0653      2.00000
    342       0.0746      2.00000
    343       0.0868      2.00000
    344       0.1374      2.00000
    345       0.1630      2.00000
    346       0.1682      2.00000
    347       0.1935      2.00000
    348       0.2140      2.00000
    349       0.2283      2.00000
    350       0.2513      2.00000
    351       0.2550      2.00000
    352       0.2822      2.00000
    353       0.3076      2.00000
    354       0.3336      2.00000
    355       0.3402      2.00000
    356       0.3853      2.00000
    357       0.4060      2.00000
    358       0.4272      2.00000
    359       0.4512      2.00000
    360       0.4801      2.00000
    361       0.4874      2.00000
    362       0.5176      2.00000
    363       0.5507      2.00000
    364       0.5652      2.00000
    365       0.6437      2.00000
    366       0.6793      2.00000
    367       0.6952      2.00000
    368       0.7202      2.00000
    369       0.7269      2.00000
    370       0.7887      2.00000
    371       0.8765      2.00000
    372       0.9102      2.00000
    373       0.9419      2.00000
    374       0.9606      2.00000
    375       1.0048      2.00000
    376       1.0267      2.00000
    377       1.0575      2.00000
    378       1.0790      2.00000
    379       1.0905      2.00000
    380       1.1021      2.00000
    381       1.1114      2.00000
    382       1.1396      2.00000
    383       1.1639      2.00000
    384       1.1860      2.00000
    385       1.1929      2.00000
    386       1.2060      2.00000
    387       1.2372      2.00000
    388       1.2411      2.00000
    389       1.2555      2.00000
    390       1.2609      2.00000
    391       1.2748      2.00000
    392       1.2930      2.00000
    393       1.3084      2.00000
    394       1.3311      2.00000
    395       1.3465      2.00000
    396       1.3489      2.00000
    397       1.3668      2.00000
    398       1.3824      2.00000
    399       1.4059      2.00000
    400       1.4186      2.00000
    401       1.4305      2.00000
    402       1.4399      2.00000
    403       1.4449      2.00000
    404       1.4599      2.00000
    405       1.4693      2.00000
    406       1.4866      2.00000
    407       1.4949      2.00000
    408       1.5001      2.00000
    409       1.5159      2.00000
    410       1.5247      2.00000
    411       1.5565      2.00000
    412       1.5771      2.00000
    413       1.5891      2.00000
    414       1.6093      2.00000
    415       1.6156      2.00000
    416       1.6214      2.00000
    417       1.6376      2.00000
    418       1.6691      2.00000
    419       1.6876      2.00000
    420       1.7099      2.00000
    421       1.7238      2.00000
    422       1.7401      2.00000
    423       1.7561      2.00000
    424       1.7833      2.00000
    425       1.8005      2.00000
    426       1.8118      2.00000
    427       1.8329      2.00000
    428       1.8798      2.00000
    429       1.9300      2.00000
    430       1.9620      2.00000
    431       1.9940      2.00000
    432       2.0408      2.00000
    433       7.2374      0.00000
    434       7.8726      0.00000
    435       7.9996      0.00000
    436       8.0886      0.00000
    437       8.1155      0.00000
    438       8.1376      0.00000
    439       8.2829      0.00000
    440       8.3054      0.00000
    441       8.3790      0.00000
    442       8.4581      0.00000
    443       8.4642      0.00000
    444       8.4950      0.00000
    445       8.5185      0.00000
    446       8.5722      0.00000
    447       8.6199      0.00000
    448       8.6228      0.00000
    449       8.6615      0.00000
    450       8.6859      0.00000
    451       8.7372      0.00000
    452       8.7485      0.00000
    453       8.7621      0.00000
    454       8.7889      0.00000
    455       8.8184      0.00000
    456       8.8381      0.00000
    457       8.8717      0.00000
    458       8.8880      0.00000
    459       8.9121      0.00000
    460       8.9258      0.00000
    461       8.9347      0.00000
    462       8.9607      0.00000
    463       8.9762      0.00000
    464       9.0143      0.00000
    465       9.0220      0.00000
    466       9.0330      0.00000
    467       9.0595      0.00000
    468       9.0932      0.00000
    469       9.1014      0.00000
    470       9.1322      0.00000
    471       9.1407      0.00000
    472       9.1508      0.00000
    473       9.1637      0.00000
    474       9.1835      0.00000
    475       9.1917      0.00000
    476       9.2095      0.00000
    477       9.2227      0.00000
    478       9.2355      0.00000
    479       9.2657      0.00000
    480       9.2766      0.00000
    481       9.2981      0.00000
    482       9.3090      0.00000
    483       9.3252      0.00000
    484       9.3447      0.00000
    485       9.3500      0.00000
    486       9.3569      0.00000
    487       9.3712      0.00000
    488       9.3808      0.00000
    489       9.4038      0.00000
    490       9.4212      0.00000
    491       9.4332      0.00000
    492       9.4421      0.00000
    493       9.4603      0.00000
    494       9.4849      0.00000
    495       9.5053      0.00000
    496       9.5221      0.00000
    497       9.5279      0.00000
    498       9.5374      0.00000
    499       9.5449      0.00000
    500       9.5573      0.00000
    501       9.5765      0.00000
    502       9.5882      0.00000
    503       9.5991      0.00000
    504       9.6081      0.00000
    505       9.6224      0.00000
    506       9.6355      0.00000
    507       9.6507      0.00000
    508       9.6635      0.00000
    509       9.6746      0.00000
    510       9.6885      0.00000
    511       9.6913      0.00000
    512       9.7182      0.00000
    513       9.7313      0.00000
    514       9.7430      0.00000
    515       9.7457      0.00000
    516       9.7685      0.00000
    517       9.8114      0.00000
    518       9.8189      0.00000
    519       9.8323      0.00000
    520       9.8421      0.00000
    521       9.8600      0.00000
    522       9.8700      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3334      2.00000
      2     -36.2548      2.00000
      3     -36.2349      2.00000
      4     -36.1566      2.00000
      5     -36.1492      2.00000
      6     -36.1462      2.00000
      7     -36.1245      2.00000
      8     -35.9817      2.00000
      9     -35.9776      2.00000
     10     -35.9112      2.00000
     11     -35.8447      2.00000
     12     -35.8233      2.00000
     13     -35.8068      2.00000
     14     -35.8020      2.00000
     15     -35.7628      2.00000
     16     -35.7343      2.00000
     17     -35.7081      2.00000
     18     -35.7034      2.00000
     19     -35.6950      2.00000
     20     -35.6904      2.00000
     21     -35.6373      2.00000
     22     -35.5567      2.00000
     23     -35.5520      2.00000
     24     -35.5502      2.00000
     25     -35.5158      2.00000
     26     -35.5010      2.00000
     27     -35.4962      2.00000
     28     -35.4438      2.00000
     29     -35.4396      2.00000
     30     -35.4344      2.00000
     31     -19.1775      2.00000
     32     -18.6559      2.00000
     33     -18.5656      2.00000
     34     -18.4440      2.00000
     35     -18.3917      2.00000
     36     -18.3445      2.00000
     37     -18.3007      2.00000
     38     -18.2760      2.00000
     39     -18.2169      2.00000
     40     -18.2065      2.00000
     41     -18.1308      2.00000
     42     -18.0935      2.00000
     43     -18.0385      2.00000
     44     -18.0332      2.00000
     45     -18.0155      2.00000
     46     -18.0043      2.00000
     47     -17.9791      2.00000
     48     -17.9145      2.00000
     49     -17.8515      2.00000
     50     -17.6495      2.00000
     51     -17.5864      2.00000
     52     -17.5116      2.00000
     53     -17.4829      2.00000
     54     -17.4789      2.00000
     55     -17.4555      2.00000
     56     -17.4478      2.00000
     57     -17.3932      2.00000
     58     -17.3748      2.00000
     59     -17.3488      2.00000
     60     -17.3302      2.00000
     61     -17.3231      2.00000
     62     -17.3048      2.00000
     63     -17.2893      2.00000
     64     -17.2508      2.00000
     65     -17.2311      2.00000
     66     -17.2166      2.00000
     67     -17.2067      2.00000
     68     -17.1969      2.00000
     69     -17.1873      2.00000
     70     -17.1726      2.00000
     71     -17.1666      2.00000
     72     -17.1552      2.00000
     73     -17.1299      2.00000
     74     -17.1209      2.00000
     75     -17.1000      2.00000
     76     -17.0886      2.00000
     77     -17.0697      2.00000
     78     -17.0573      2.00000
     79     -17.0530      2.00000
     80     -17.0374      2.00000
     81     -17.0288      2.00000
     82     -17.0174      2.00000
     83     -17.0117      2.00000
     84     -16.9908      2.00000
     85     -16.9850      2.00000
     86     -16.9753      2.00000
     87     -16.9712      2.00000
     88     -16.9662      2.00000
     89     -16.9471      2.00000
     90     -16.9451      2.00000
     91     -16.9346      2.00000
     92     -16.9212      2.00000
     93     -16.9145      2.00000
     94     -16.9058      2.00000
     95     -16.8851      2.00000
     96     -16.8750      2.00000
     97     -16.8662      2.00000
     98     -16.8534      2.00000
     99     -16.8446      2.00000
    100     -16.8331      2.00000
    101     -16.8312      2.00000
    102     -16.8108      2.00000
    103     -16.8084      2.00000
    104     -16.7957      2.00000
    105     -16.7837      2.00000
    106     -16.7773      2.00000
    107     -16.7725      2.00000
    108     -16.7670      2.00000
    109     -16.7502      2.00000
    110     -16.7466      2.00000
    111     -16.7357      2.00000
    112     -16.7321      2.00000
    113     -16.7155      2.00000
    114     -16.7054      2.00000
    115     -16.7032      2.00000
    116     -16.6925      2.00000
    117     -16.6784      2.00000
    118     -16.6724      2.00000
    119     -16.6612      2.00000
    120     -16.6408      2.00000
    121     -16.6248      2.00000
    122     -16.6212      2.00000
    123     -16.6039      2.00000
    124     -16.5921      2.00000
    125     -16.5884      2.00000
    126     -16.5800      2.00000
    127     -16.5721      2.00000
    128     -16.5587      2.00000
    129     -16.5481      2.00000
    130     -16.5463      2.00000
    131     -16.5332      2.00000
    132     -16.4953      2.00000
    133     -16.4735      2.00000
    134     -16.4460      2.00000
    135     -16.4358      2.00000
    136     -16.4062      2.00000
    137     -16.3989      2.00000
    138     -16.3715      2.00000
    139     -16.3435      2.00000
    140     -15.7629      2.00000
    141     -15.6915      2.00000
    142     -15.6611      2.00000
    143     -15.6130      2.00000
    144     -15.5581      2.00000
    145     -15.4998      2.00000
    146     -15.4937      2.00000
    147     -15.4588      2.00000
    148     -15.4486      2.00000
    149     -15.4072      2.00000
    150     -15.3933      2.00000
    151     -15.3826      2.00000
    152     -15.3433      2.00000
    153     -15.3381      2.00000
    154     -15.3230      2.00000
    155     -15.3178      2.00000
    156     -15.3041      2.00000
    157     -15.2802      2.00000
    158     -15.2457      2.00000
    159     -15.2321      2.00000
    160     -15.2163      2.00000
    161     -15.2122      2.00000
    162     -15.1971      2.00000
    163     -15.1911      2.00000
    164     -15.1757      2.00000
    165     -15.1733      2.00000
    166     -15.1661      2.00000
    167     -15.1554      2.00000
    168     -15.1330      2.00000
    169     -15.1075      2.00000
    170     -15.0963      2.00000
    171     -15.0860      2.00000
    172     -15.0761      2.00000
    173     -15.0498      2.00000
    174     -15.0469      2.00000
    175     -15.0372      2.00000
    176     -15.0087      2.00000
    177     -14.9995      2.00000
    178     -14.9874      2.00000
    179     -14.9763      2.00000
    180     -14.9553      2.00000
    181     -14.9360      2.00000
    182     -14.9204      2.00000
    183     -14.9112      2.00000
    184     -14.8937      2.00000
    185     -14.8886      2.00000
    186     -14.8690      2.00000
    187     -14.8561      2.00000
    188     -14.8429      2.00000
    189     -14.8276      2.00000
    190     -14.7959      2.00000
    191     -14.7767      2.00000
    192     -14.7682      2.00000
    193     -14.7609      2.00000
    194     -14.7298      2.00000
    195     -14.7137      2.00000
    196     -14.5686      2.00000
    197     -14.5237      2.00000
    198     -14.4586      2.00000
    199      -6.9031      2.00000
    200      -5.4191      2.00000
    201      -5.3319      2.00000
    202      -5.2230      2.00000
    203      -5.1018      2.00000
    204      -5.0672      2.00000
    205      -4.9956      2.00000
    206      -4.9725      2.00000
    207      -4.9630      2.00000
    208      -4.9318      2.00000
    209      -4.8831      2.00000
    210      -4.8004      2.00000
    211      -4.7896      2.00000
    212      -4.7545      2.00000
    213      -4.7055      2.00000
    214      -4.6776      2.00000
    215      -4.6601      2.00000
    216      -4.6029      2.00000
    217      -4.5380      2.00000
    218      -3.6829      2.00000
    219      -3.4920      2.00000
    220      -3.3802      2.00000
    221      -3.2546      2.00000
    222      -3.2374      2.00000
    223      -3.1356      2.00000
    224      -3.1174      2.00000
    225      -3.0872      2.00000
    226      -3.0706      2.00000
    227      -3.0474      2.00000
    228      -3.0133      2.00000
    229      -2.9907      2.00000
    230      -2.9752      2.00000
    231      -2.9621      2.00000
    232      -2.9465      2.00000
    233      -2.9238      2.00000
    234      -2.8961      2.00000
    235      -2.8720      2.00000
    236      -2.8453      2.00000
    237      -2.8026      2.00000
    238      -2.7871      2.00000
    239      -2.7659      2.00000
    240      -2.7436      2.00000
    241      -2.7396      2.00000
    242      -2.7352      2.00000
    243      -2.7210      2.00000
    244      -2.7082      2.00000
    245      -2.6872      2.00000
    246      -2.6674      2.00000
    247      -2.6586      2.00000
    248      -2.6301      2.00000
    249      -2.6249      2.00000
    250      -2.5978      2.00000
    251      -2.5893      2.00000
    252      -2.5605      2.00000
    253      -2.5591      2.00000
    254      -2.5512      2.00000
    255      -2.5133      2.00000
    256      -2.4983      2.00000
    257      -2.4757      2.00000
    258      -2.4418      2.00000
    259      -2.4188      2.00000
    260      -2.4073      2.00000
    261      -2.3944      2.00000
    262      -2.3824      2.00000
    263      -2.3458      2.00000
    264      -2.3330      2.00000
    265      -2.2983      2.00000
    266      -2.2742      2.00000
    267      -2.2617      2.00000
    268      -2.2262      2.00000
    269      -2.2070      2.00000
    270      -2.1838      2.00000
    271      -2.1755      2.00000
    272      -2.1442      2.00000
    273      -2.1186      2.00000
    274      -2.0852      2.00000
    275      -2.0335      2.00000
    276      -1.9680      2.00000
    277      -1.7313      2.00000
    278      -1.6498      2.00000
    279      -1.2157      2.00000
    280      -1.1312      2.00000
    281      -1.0552      2.00000
    282      -1.0469      2.00000
    283      -1.0037      2.00000
    284      -0.9687      2.00000
    285      -0.9491      2.00000
    286      -0.8695      2.00000
    287      -0.8570      2.00000
    288      -0.8087      2.00000
    289      -0.8007      2.00000
    290      -0.7803      2.00000
    291      -0.7631      2.00000
    292      -0.7405      2.00000
    293      -0.7169      2.00000
    294      -0.7033      2.00000
    295      -0.6976      2.00000
    296      -0.6795      2.00000
    297      -0.6650      2.00000
    298      -0.6342      2.00000
    299      -0.6247      2.00000
    300      -0.6189      2.00000
    301      -0.6080      2.00000
    302      -0.5588      2.00000
    303      -0.5472      2.00000
    304      -0.5362      2.00000
    305      -0.5212      2.00000
    306      -0.4909      2.00000
    307      -0.4622      2.00000
    308      -0.4497      2.00000
    309      -0.4363      2.00000
    310      -0.4266      2.00000
    311      -0.3851      2.00000
    312      -0.3747      2.00000
    313      -0.3668      2.00000
    314      -0.3484      2.00000
    315      -0.3411      2.00000
    316      -0.3136      2.00000
    317      -0.3072      2.00000
    318      -0.2991      2.00000
    319      -0.2864      2.00000
    320      -0.2786      2.00000
    321      -0.2673      2.00000
    322      -0.2347      2.00000
    323      -0.2266      2.00000
    324      -0.2147      2.00000
    325      -0.2083      2.00000
    326      -0.1977      2.00000
    327      -0.1784      2.00000
    328      -0.1615      2.00000
    329      -0.1393      2.00000
    330      -0.1293      2.00000
    331      -0.1169      2.00000
    332      -0.1146      2.00000
    333      -0.0871      2.00000
    334      -0.0647      2.00000
    335      -0.0423      2.00000
    336      -0.0075      2.00000
    337       0.0039      2.00000
    338       0.0161      2.00000
    339       0.0477      2.00000
    340       0.0521      2.00000
    341       0.0691      2.00000
    342       0.0869      2.00000
    343       0.0981      2.00000
    344       0.1277      2.00000
    345       0.1537      2.00000
    346       0.1785      2.00000
    347       0.2028      2.00000
    348       0.2163      2.00000
    349       0.2203      2.00000
    350       0.2461      2.00000
    351       0.2562      2.00000
    352       0.2821      2.00000
    353       0.3049      2.00000
    354       0.3364      2.00000
    355       0.3478      2.00000
    356       0.3826      2.00000
    357       0.4099      2.00000
    358       0.4183      2.00000
    359       0.4492      2.00000
    360       0.4772      2.00000
    361       0.4948      2.00000
    362       0.5257      2.00000
    363       0.5488      2.00000
    364       0.5599      2.00000
    365       0.6449      2.00000
    366       0.6763      2.00000
    367       0.6929      2.00000
    368       0.7080      2.00000
    369       0.7217      2.00000
    370       0.8614      2.00000
    371       0.8744      2.00000
    372       0.9038      2.00000
    373       0.9398      2.00000
    374       0.9786      2.00000
    375       0.9983      2.00000
    376       1.0116      2.00000
    377       1.0507      2.00000
    378       1.0645      2.00000
    379       1.0723      2.00000
    380       1.1035      2.00000
    381       1.1145      2.00000
    382       1.1178      2.00000
    383       1.1703      2.00000
    384       1.1711      2.00000
    385       1.2090      2.00000
    386       1.2209      2.00000
    387       1.2265      2.00000
    388       1.2430      2.00000
    389       1.2491      2.00000
    390       1.2651      2.00000
    391       1.2759      2.00000
    392       1.2858      2.00000
    393       1.3070      2.00000
    394       1.3334      2.00000
    395       1.3448      2.00000
    396       1.3532      2.00000
    397       1.3698      2.00000
    398       1.3906      2.00000
    399       1.4059      2.00000
    400       1.4093      2.00000
    401       1.4168      2.00000
    402       1.4301      2.00000
    403       1.4372      2.00000
    404       1.4593      2.00000
    405       1.4764      2.00000
    406       1.4817      2.00000
    407       1.5005      2.00000
    408       1.5070      2.00000
    409       1.5251      2.00000
    410       1.5426      2.00000
    411       1.5559      2.00000
    412       1.5704      2.00000
    413       1.5989      2.00000
    414       1.6040      2.00000
    415       1.6154      2.00000
    416       1.6176      2.00000
    417       1.6492      2.00000
    418       1.6564      2.00000
    419       1.6908      2.00000
    420       1.7077      2.00000
    421       1.7177      2.00000
    422       1.7345      2.00000
    423       1.7628      2.00000
    424       1.7791      2.00000
    425       1.7996      2.00000
    426       1.8107      2.00000
    427       1.8360      2.00000
    428       1.8785      2.00000
    429       1.9318      2.00000
    430       1.9640      2.00000
    431       1.9927      2.00000
    432       2.0402      2.00000
    433       7.1767      0.00000
    434       7.9476      0.00000
    435       7.9639      0.00000
    436       8.0717      0.00000
    437       8.0989      0.00000
    438       8.1437      0.00000
    439       8.2927      0.00000
    440       8.3121      0.00000
    441       8.3915      0.00000
    442       8.4684      0.00000
    443       8.4911      0.00000
    444       8.5124      0.00000
    445       8.5514      0.00000
    446       8.5804      0.00000
    447       8.5974      0.00000
    448       8.6146      0.00000
    449       8.6522      0.00000
    450       8.6746      0.00000
    451       8.6834      0.00000
    452       8.7268      0.00000
    453       8.7451      0.00000
    454       8.8009      0.00000
    455       8.8224      0.00000
    456       8.8354      0.00000
    457       8.8597      0.00000
    458       8.8777      0.00000
    459       8.8999      0.00000
    460       8.9379      0.00000
    461       8.9607      0.00000
    462       8.9776      0.00000
    463       9.0036      0.00000
    464       9.0077      0.00000
    465       9.0193      0.00000
    466       9.0464      0.00000
    467       9.0556      0.00000
    468       9.0943      0.00000
    469       9.1007      0.00000
    470       9.1170      0.00000
    471       9.1390      0.00000
    472       9.1607      0.00000
    473       9.1823      0.00000
    474       9.1968      0.00000
    475       9.2137      0.00000
    476       9.2221      0.00000
    477       9.2258      0.00000
    478       9.2412      0.00000
    479       9.2497      0.00000
    480       9.2677      0.00000
    481       9.2815      0.00000
    482       9.2955      0.00000
    483       9.3267      0.00000
    484       9.3382      0.00000
    485       9.3528      0.00000
    486       9.3621      0.00000
    487       9.3657      0.00000
    488       9.3868      0.00000
    489       9.3971      0.00000
    490       9.4191      0.00000
    491       9.4200      0.00000
    492       9.4325      0.00000
    493       9.4710      0.00000
    494       9.4738      0.00000
    495       9.4984      0.00000
    496       9.5139      0.00000
    497       9.5320      0.00000
    498       9.5447      0.00000
    499       9.5621      0.00000
    500       9.5638      0.00000
    501       9.5787      0.00000
    502       9.5817      0.00000
    503       9.6016      0.00000
    504       9.6158      0.00000
    505       9.6252      0.00000
    506       9.6389      0.00000
    507       9.6582      0.00000
    508       9.6708      0.00000
    509       9.6917      0.00000
    510       9.7023      0.00000
    511       9.7061      0.00000
    512       9.7150      0.00000
    513       9.7262      0.00000
    514       9.7553      0.00000
    515       9.7639      0.00000
    516       9.7841      0.00000
    517       9.7998      0.00000
    518       9.8136      0.00000
    519       9.8297      0.00000
    520       9.8420      0.00000
    521       9.8590      0.00000
    522       9.8733      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.029   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.020   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.020   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16934.26292-16779.85835-15841.96922    37.47095   -12.91332   -51.92614
  Hartree  5568.25859  5639.07816  6094.19141    17.38718     3.17238   -23.09675
  E(xc)   -4053.78468 -4053.16863 -4048.88218     0.17577    -0.23243    -0.11990
  Local   -1912.17561 -2116.39721 -3452.84792   -46.54911    -1.33708    68.24782
  n-local -2183.62058 -2182.92762 -2199.78148     1.26876     0.98336    -0.46477
  augment  1164.25706  1162.89441  1165.34461    -0.71905     0.56974     0.51575
  Kinetic 15138.59097 15114.95945 15070.80596   -13.60302     8.95389     6.52033
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.83368   -51.51629   -49.23534    -4.56852    -0.80345    -0.32365
  in kB     -47.75314   -50.37639   -48.14591    -4.46743    -0.78568    -0.31649
  external pressure =      -48.76 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.373E+01 0.981E+02   -.113E+03 0.585E+01 -.125E+03   0.178E+02 -.957E+01 0.266E+02   -.820E-04 0.117E-03 0.110E-02
   0.991E+02 -.464E+00 0.105E+03   -.120E+03 0.792E+01 -.131E+03   0.205E+02 -.745E+01 0.264E+02   0.267E-03 0.223E-03 -.138E-03
   0.105E+03 0.489E+01 0.891E+02   -.123E+03 0.518E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.209E-03 0.130E-03 -.103E-02
   -.889E+02 0.321E+01 -.958E+02   0.105E+03 -.146E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.198E-03 -.583E-04 0.758E-04
   -.109E+03 0.124E+00 -.104E+03   0.127E+03 -.932E+01 0.132E+03   -.188E+02 0.919E+01 -.275E+02   0.541E-03 -.106E-03 -.127E-02
   -.890E+02 -.178E+01 -.103E+03   0.106E+03 -.876E+01 0.130E+03   -.167E+02 0.105E+02 -.276E+02   0.127E-03 0.132E-03 0.114E-02
   -.501E+02 0.789E+02 0.980E+02   0.509E+02 -.988E+02 -.125E+03   -.855E+00 0.199E+02 0.266E+02   -.107E-03 -.814E-04 0.109E-02
   -.579E+02 0.794E+02 0.104E+03   0.621E+02 -.100E+03 -.131E+03   -.424E+01 0.208E+02 0.268E+02   -.783E-04 0.101E-03 -.396E-04
   -.588E+02 0.896E+02 0.851E+02   0.591E+02 -.110E+03 -.110E+03   -.361E+00 0.203E+02 0.250E+02   -.424E-03 0.269E-03 -.117E-02
   0.419E+02 -.729E+02 -.927E+02   -.404E+02 0.925E+02 0.119E+03   -.150E+01 -.196E+02 -.263E+02   -.394E-03 0.992E-04 0.314E-04
   0.662E+02 -.854E+02 -.104E+03   -.686E+02 0.106E+03 0.131E+03   0.241E+01 -.207E+02 -.275E+02   -.139E-03 0.586E-04 -.142E-02
   0.452E+02 -.753E+02 -.103E+03   -.446E+02 0.950E+02 0.130E+03   -.610E+00 -.197E+02 -.274E+02   -.307E-03 -.678E-04 0.107E-02
   -.419E+02 -.821E+02 0.988E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   0.123E-03 -.119E-03 0.105E-02
   -.390E+02 -.834E+02 0.101E+03   0.561E+02 0.931E+02 -.129E+03   -.172E+02 -.967E+01 0.275E+02   -.164E-03 -.856E-03 -.158E-04
   -.447E+02 -.902E+02 0.999E+02   0.618E+02 0.996E+02 -.126E+03   -.171E+02 -.942E+01 0.259E+02   -.312E-03 -.920E-03 -.109E-02
   0.389E+02 0.710E+02 -.106E+03   -.559E+02 -.786E+02 0.134E+03   0.169E+02 0.761E+01 -.275E+02   -.852E-04 -.375E-03 0.310E-03
   0.517E+02 0.755E+02 -.986E+02   -.692E+02 -.843E+02 0.126E+03   0.176E+02 0.874E+01 -.277E+02   -.209E-03 -.497E-03 -.976E-03
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.898E+01 -.278E+02   0.153E-03 0.530E-04 0.124E-02
   -.913E+02 -.504E+01 0.100E+03   0.109E+03 -.406E+01 -.127E+03   -.174E+02 0.910E+01 0.273E+02   -.214E-03 -.228E-03 -.103E-04
   -.972E+02 -.220E+01 0.102E+03   0.114E+03 -.773E+01 -.131E+03   -.163E+02 0.994E+01 0.287E+02   0.365E-03 0.476E-03 -.348E-03
   -.925E+02 -.148E+01 0.100E+03   0.110E+03 -.815E+01 -.127E+03   -.171E+02 0.963E+01 0.263E+02   0.114E-03 -.725E-04 0.673E-03
   0.852E+02 -.170E+00 -.104E+03   -.101E+03 0.108E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.620E-04 -.623E-04 0.329E-03
   0.866E+02 -.508E+01 -.874E+02   -.101E+03 0.163E+02 0.115E+03   0.146E+02 -.112E+02 -.273E+02   0.302E-03 0.307E-04 -.482E-03
   0.849E+02 0.480E+01 -.105E+03   -.101E+03 0.530E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.108E-03 -.200E-03 0.131E-03
   0.523E+02 -.788E+02 0.998E+02   -.526E+02 0.989E+02 -.127E+03   0.325E+00 -.201E+02 0.272E+02   0.136E-03 -.826E-04 0.112E-03
   0.587E+02 -.771E+02 0.103E+03   -.582E+02 0.965E+02 -.131E+03   -.523E+00 -.194E+02 0.283E+02   -.431E-03 0.137E-04 -.581E-03
   0.502E+02 -.790E+02 0.101E+03   -.502E+02 0.986E+02 -.127E+03   0.968E-02 -.196E+02 0.266E+02   -.134E-03 0.614E-04 0.745E-03
   -.441E+02 0.750E+02 -.103E+03   0.427E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.273E+02   -.854E-04 0.678E-04 0.318E-03
   -.442E+02 0.803E+02 -.824E+02   0.409E+02 -.995E+02 0.108E+03   0.333E+01 0.191E+02 -.259E+02   -.381E-03 -.177E-03 -.423E-03
   -.479E+02 0.755E+02 -.103E+03   0.471E+02 -.953E+02 0.132E+03   0.795E+00 0.198E+02 -.282E+02   -.803E-04 0.107E-03 0.218E-03
   0.414E+02 0.839E+02 0.100E+03   -.582E+02 -.957E+02 -.127E+03   0.167E+02 0.118E+02 0.269E+02   -.116E-03 -.486E-04 0.146E-03
   0.498E+02 0.723E+02 0.103E+03   -.663E+02 -.836E+02 -.129E+03   0.165E+02 0.113E+02 0.257E+02   -.245E-04 -.255E-02 -.300E-03
   0.454E+02 0.812E+02 0.966E+02   -.627E+02 -.913E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.872E-06 -.210E-03 0.778E-03
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.848E+02 0.129E+03   -.176E+02 -.908E+01 -.270E+02   -.128E-03 0.782E-05 0.271E-03
   -.500E+02 -.698E+02 -.972E+02   0.677E+02 0.785E+02 0.123E+03   -.177E+02 -.881E+01 -.253E+02   0.238E-03 -.877E-03 -.469E-03
   -.417E+02 -.812E+02 -.102E+03   0.594E+02 0.913E+02 0.130E+03   -.177E+02 -.101E+02 -.279E+02   -.128E-03 0.363E-03 -.956E-04
   -.654E+02 -.238E+02 -.372E+01   0.911E+02 0.429E+02 0.405E+01   -.257E+02 -.191E+02 -.325E+00   -.130E-03 -.304E-04 0.967E-03
   -.747E+02 -.245E+02 -.279E+01   0.101E+03 0.439E+02 0.398E+01   -.259E+02 -.195E+02 -.118E+01   0.540E-04 -.207E-03 -.518E-04
   -.653E+02 -.244E+02 -.226E+01   0.913E+02 0.432E+02 0.273E+01   -.260E+02 -.188E+02 -.467E+00   0.333E-03 0.441E-03 -.618E-03
   0.628E+02 0.251E+02 0.241E+01   -.888E+02 -.440E+02 -.273E+01   0.259E+02 0.189E+02 0.322E+00   0.373E-04 0.109E-03 0.115E-04
   0.748E+02 0.229E+02 0.516E+01   -.989E+02 -.440E+02 -.573E+01   0.242E+02 0.210E+02 0.574E+00   0.177E-03 -.325E-03 -.130E-02
   0.638E+02 0.232E+02 -.391E+00   -.895E+02 -.424E+02 0.439E+00   0.257E+02 0.192E+02 -.493E-01   -.299E-03 -.220E-05 0.119E-02
   0.523E+02 -.411E+02 -.370E+01   -.818E+02 0.539E+02 0.381E+01   0.295E+02 -.128E+02 -.108E+00   0.870E-04 -.127E-03 0.904E-03
   0.538E+02 -.327E+02 -.157E+01   -.833E+02 0.461E+02 0.140E+01   0.295E+02 -.134E+02 0.175E+00   -.137E-03 -.206E-03 -.186E-03
   0.511E+02 -.469E+02 0.528E+00   -.803E+02 0.599E+02 0.750E-02   0.292E+02 -.131E+02 -.544E+00   -.503E-03 -.812E-04 -.839E-03
   -.521E+02 0.475E+02 0.158E+01   0.812E+02 -.603E+02 -.211E+01   -.291E+02 0.127E+02 0.525E+00   -.225E-03 -.126E-03 0.933E-04
   -.586E+02 0.182E+02 0.713E+01   0.893E+02 -.284E+02 -.764E+01   -.308E+02 0.102E+02 0.525E+00   -.372E-03 -.137E-02 -.936E-03
   -.525E+02 0.429E+02 -.347E+00   0.820E+02 -.556E+02 0.237E+00   -.295E+02 0.127E+02 0.115E+00   0.176E-03 -.860E-04 0.130E-02
   0.110E+02 0.663E+02 0.978E+00   -.730E+01 -.982E+02 -.123E+01   -.374E+01 0.318E+02 0.253E+00   -.369E-04 0.819E-04 0.912E-03
   0.129E+01 0.675E+02 0.829E+01   0.356E+01 -.993E+02 -.859E+01   -.483E+01 0.317E+02 0.287E+00   0.783E-03 0.152E-03 -.517E-03
   0.102E+02 0.696E+02 0.174E+01   -.654E+01 -.101E+03 -.174E+01   -.363E+01 0.318E+02 -.201E-02   0.250E-03 -.565E-03 -.688E-03
   -.865E+01 -.704E+02 -.828E+01   0.514E+01 0.102E+03 0.904E+01   0.350E+01 -.320E+02 -.766E+00   -.208E-04 -.273E-03 0.525E-04
   0.583E+01 -.628E+02 -.170E+00   -.124E+02 0.943E+02 0.168E+00   0.659E+01 -.315E+02 0.904E-02   0.504E-03 0.192E-03 -.121E-02
   -.104E+02 -.663E+02 -.383E+01   0.666E+01 0.981E+02 0.426E+01   0.379E+01 -.319E+02 -.422E+00   -.994E-06 0.174E-03 0.131E-02
   -.859E+02 0.128E+02 0.210E+01   0.114E+03 0.195E+01 -.305E+01   -.285E+02 -.148E+02 0.948E+00   -.162E-04 0.736E-04 0.789E-03
   -.824E+02 0.337E+01 0.264E+02   0.110E+03 0.122E+02 -.302E+02   -.279E+02 -.156E+02 0.379E+01   0.195E-03 0.149E-03 -.214E-03
   -.874E+02 0.147E+02 0.651E+00   0.116E+03 0.217E+00 -.123E+01   -.285E+02 -.149E+02 0.588E+00   -.113E-03 -.131E-03 -.425E-03
   0.849E+02 -.141E+02 -.184E+01   -.114E+03 -.714E+00 0.139E+01   0.286E+02 0.148E+02 0.456E+00   -.102E-03 -.181E-03 0.178E-03
   0.638E+02 0.770E+01 -.134E+02   -.899E+02 -.243E+02 0.153E+02   0.261E+02 0.166E+02 -.185E+01   0.306E-03 -.709E-04 -.140E-02
   0.853E+02 -.131E+02 0.949E+00   -.114E+03 -.174E+01 -.129E+01   0.284E+02 0.148E+02 0.347E+00   -.460E-04 0.278E-04 0.122E-02
   0.324E+02 -.804E+02 0.325E+01   -.594E+02 0.976E+02 -.432E+01   0.270E+02 -.172E+02 0.108E+01   -.120E-03 -.281E-04 0.785E-03
   0.361E+02 -.733E+02 0.113E+02   -.634E+02 0.903E+02 -.143E+02   0.273E+02 -.169E+02 0.296E+01   -.271E-03 0.343E-04 -.176E-03
   0.324E+02 -.850E+02 0.316E+01   -.596E+02 0.102E+03 -.400E+01   0.272E+02 -.175E+02 0.855E+00   -.275E-04 -.313E-04 -.225E-03
   -.339E+02 0.838E+02 -.117E+01   0.611E+02 -.101E+03 0.603E+00   -.272E+02 0.175E+02 0.577E+00   -.642E-05 -.145E-04 0.266E-03
   -.512E+02 0.558E+02 -.204E+01   0.790E+02 -.695E+02 0.324E+01   -.279E+02 0.138E+02 -.122E+01   0.942E-04 0.898E-04 -.154E-02
   -.315E+02 0.805E+02 -.181E+01   0.586E+02 -.978E+02 0.178E+01   -.270E+02 0.172E+02 0.292E-01   -.132E-03 -.653E-04 0.119E-02
   0.551E+02 0.676E+02 -.348E+01   -.566E+02 -.997E+02 0.323E+01   0.144E+01 0.321E+02 0.251E+00   0.857E-04 -.689E-04 0.832E-03
   0.680E+02 0.724E+02 -.378E+01   -.709E+02 -.105E+03 0.406E+01   0.283E+01 0.323E+02 -.265E+00   -.404E-03 -.183E-03 0.263E-03
   0.556E+02 0.654E+02 -.280E+01   -.571E+02 -.976E+02 0.329E+01   0.153E+01 0.322E+02 -.467E+00   -.198E-04 0.819E-04 -.163E-03
   -.525E+02 -.668E+02 0.993E+01   0.539E+02 0.986E+02 -.121E+02   -.141E+01 -.319E+02 0.218E+01   -.116E-03 -.343E-04 0.148E-03
   -.428E+02 -.619E+02 0.151E+02   0.426E+02 0.933E+02 -.171E+02   0.184E+00 -.314E+02 0.200E+01   -.248E-04 -.112E-02 -.191E-02
   -.546E+02 -.683E+02 0.423E+01   0.560E+02 0.100E+03 -.509E+01   -.139E+01 -.321E+02 0.869E+00   0.181E-03 -.143E-04 0.109E-02
   -.120E+00 0.240E+00 0.288E+02   0.227E+00 0.106E+00 -.617E+02   -.107E+00 -.347E+00 0.329E+02   -.720E-05 -.177E-04 0.112E-03
   -.156E+02 -.367E+02 0.153E+02   0.246E+02 0.574E+02 -.387E+02   -.905E+01 -.206E+02 0.233E+02   0.893E-03 0.179E-02 -.359E-02
   0.184E+01 0.299E+01 0.447E+02   -.198E+01 -.290E+01 -.777E+02   0.137E+00 -.818E-01 0.330E+02   0.537E-04 0.409E-04 0.221E-03
   0.391E+00 -.938E+00 0.261E+02   0.551E-01 0.217E+01 -.588E+02   -.451E+00 -.124E+01 0.328E+02   -.358E-04 -.621E-04 0.364E-03
   0.275E+02 0.587E+02 -.687E+01   -.419E+02 -.964E+02 -.164E+01   0.144E+02 0.377E+02 0.839E+01   0.153E-02 0.285E-02 0.410E-03
   0.140E+00 0.384E+00 0.321E+02   -.190E+00 -.245E+00 -.650E+02   0.498E-01 -.138E+00 0.329E+02   -.222E-05 -.374E-04 0.559E-03
   0.106E+03 0.449E+02 -.579E+00   -.104E+03 -.457E+02 0.613E+00   -.191E+01 0.826E+00 -.326E-01   0.338E-04 -.494E-04 0.159E-02
   0.981E+02 0.358E+02 -.676E+00   -.960E+02 -.363E+02 0.357E+00   -.213E+01 0.488E+00 0.302E+00   0.257E-05 -.401E-03 -.516E-03
   0.110E+03 0.474E+02 0.139E+02   -.109E+03 -.482E+02 -.132E+02   -.183E+01 0.780E+00 -.721E+00   0.329E-03 -.167E-03 -.987E-03
   -.107E+03 -.474E+02 -.341E+01   0.105E+03 0.481E+02 0.301E+01   0.197E+01 -.783E+00 0.405E+00   -.272E-04 -.157E-03 0.274E-03
   -.108E+03 -.578E+02 0.112E+01   0.105E+03 0.570E+02 -.767E+00   0.262E+01 0.862E+00 -.362E+00   -.193E-03 -.488E-03 -.202E-02
   -.108E+03 -.477E+02 0.109E+02   0.106E+03 0.485E+02 -.104E+02   0.199E+01 -.775E+00 -.507E+00   0.248E-03 0.245E-04 0.198E-02
   -.958E+02 0.699E+02 0.104E+01   0.954E+02 -.678E+02 -.100E+01   0.329E+00 -.211E+01 -.338E-01   0.377E-04 0.612E-04 0.155E-02
   -.910E+02 0.579E+02 -.405E+01   0.908E+02 -.561E+02 0.302E+01   0.246E+00 -.177E+01 0.102E+01   -.946E-04 0.399E-03 -.875E-03
   -.967E+02 0.762E+02 0.189E+02   0.966E+02 -.742E+02 -.182E+02   0.102E+00 -.204E+01 -.726E+00   0.630E-04 0.127E-03 -.930E-03
   0.889E+02 -.740E+02 -.225E+01   -.887E+02 0.719E+02 0.197E+01   -.219E+00 0.213E+01 0.290E+00   -.335E-04 0.749E-04 0.345E-03
   0.119E+03 -.523E+02 0.134E+01   -.116E+03 0.502E+02 -.109E+01   -.299E+01 0.207E+01 -.251E+00   -.284E-04 0.641E-03 -.239E-02
   0.954E+02 -.696E+02 0.785E+01   -.951E+02 0.674E+02 -.735E+01   -.320E+00 0.210E+01 -.494E+00   -.206E-03 0.398E-04 0.208E-02
   -.109E+02 -.118E+03 0.215E+01   0.930E+01 0.116E+03 -.206E+01   0.162E+01 0.134E+01 -.865E-01   -.104E-03 -.558E-04 0.154E-02
   0.711E+01 -.106E+03 -.440E+01   -.810E+01 0.104E+03 0.362E+01   0.950E+00 0.147E+01 0.773E+00   -.118E-03 -.407E-05 -.941E-03
   -.862E+01 -.119E+03 0.218E+02   0.698E+01 0.118E+03 -.210E+02   0.163E+01 0.118E+01 -.757E+00   -.311E-03 -.956E-04 -.944E-03
   0.150E+02 0.113E+03 -.827E+01   -.132E+02 -.111E+03 0.775E+01   -.174E+01 -.129E+01 0.520E+00   -.366E-04 -.343E-04 0.329E-03
   -.350E+02 0.120E+03 0.187E+01   0.342E+02 -.117E+03 -.184E+01   0.763E+00 -.341E+01 -.233E-01   0.618E-04 -.985E-04 -.238E-02
   0.119E+02 0.118E+03 0.787E+01   -.103E+02 -.116E+03 -.738E+01   -.164E+01 -.132E+01 -.485E+00   -.120E-04 -.188E-03 0.215E-02
   0.165E+01 0.645E+01 -.631E+02   -.134E+01 -.645E+01 0.627E+02   -.313E+00 -.820E-02 0.464E+00   0.621E-04 -.122E-03 -.302E-04
   -.127E+02 0.227E+01 -.382E+02   0.124E+02 -.232E+01 0.390E+02   0.341E+00 0.306E-01 -.741E+00   0.210E-03 -.206E-03 -.292E-02
   0.172E+01 0.966E+00 -.517E+02   -.166E+01 -.950E+00 0.521E+02   -.575E-01 -.191E-01 -.362E+00   0.319E-05 -.691E-04 0.257E-02
   0.334E+01 0.154E+02 0.389E+02   -.324E+01 -.150E+02 -.396E+02   -.101E+00 -.340E+00 0.751E+00   -.198E-03 -.158E-04 -.153E-04
   0.265E+01 -.790E+01 0.651E+02   -.292E+01 0.789E+01 -.642E+02   0.266E+00 -.123E-02 -.876E+00   -.229E-03 -.363E-04 -.255E-02
   -.527E+00 -.476E+00 0.522E+02   0.540E+00 0.472E+00 -.521E+02   -.135E-01 0.476E-02 -.712E-01   -.607E-05 0.904E-04 0.252E-02
   0.475E+01 0.117E+01 -.634E+02   -.462E+01 -.117E+01 0.632E+02   -.139E+00 -.209E-02 0.220E+00   -.123E-04 -.109E-04 0.771E-03
   0.851E+01 -.190E+02 -.528E+02   -.882E+01 0.187E+02 0.522E+02   0.305E+00 0.267E+00 0.592E+00   -.178E-03 -.285E-03 -.130E-02
   0.244E+01 0.194E+00 -.411E+02   -.239E+01 -.189E+00 0.420E+02   -.459E-01 -.124E-01 -.910E+00   -.476E-04 0.360E-04 0.882E-03
   -.627E+01 0.304E+01 0.422E+02   0.622E+01 -.302E+01 -.427E+02   0.467E-01 -.127E-01 0.454E+00   -.247E-04 -.312E-04 0.846E-03
   -.156E+02 0.256E+02 0.414E+02   0.155E+02 -.254E+02 -.423E+02   0.500E-01 -.195E+00 0.916E+00   0.105E-03 -.502E-04 -.149E-02
   -.346E+01 -.157E+01 0.660E+02   0.336E+01 0.158E+01 -.654E+02   0.974E-01 -.160E-01 -.617E+00   0.441E-04 0.788E-05 0.100E-02
   0.102E+02 0.410E+02 -.817E-01   -.112E+02 -.403E+02 0.224E+00   0.101E+01 -.753E+00 -.151E+00   0.165E-04 0.370E-04 0.788E-03
   0.803E+01 0.325E+02 0.108E+02   -.917E+01 -.319E+02 -.107E+02   0.116E+01 -.583E+00 -.604E-01   -.803E-04 0.150E-03 -.112E-03
   0.853E+01 0.437E+02 -.143E+01   -.952E+01 -.429E+02 0.191E+01   0.996E+00 -.875E+00 -.473E+00   -.141E-03 0.435E-03 -.591E-03
   -.681E+01 -.431E+02 -.159E+00   0.780E+01 0.423E+02 0.462E-01   -.998E+00 0.824E+00 0.109E+00   -.268E-04 0.128E-03 0.117E-03
   -.202E+02 -.357E+02 -.241E+01   0.220E+02 0.347E+02 0.233E+01   -.179E+01 0.106E+01 0.103E+00   -.122E-03 0.179E-03 -.121E-02
   -.976E+01 -.413E+02 0.919E+00   0.108E+02 0.405E+02 -.533E+00   -.103E+01 0.769E+00 -.395E+00   0.109E-03 0.343E-04 0.108E-02
   -.409E+02 -.130E+02 0.937E-01   0.408E+02 0.117E+02 0.504E-01   0.175E+00 0.129E+01 -.151E+00   -.476E-04 0.178E-05 0.764E-03
   -.405E+02 -.121E+02 0.655E+01   0.404E+02 0.109E+02 -.689E+01   0.119E+00 0.119E+01 0.348E+00   0.701E-04 -.636E-04 -.226E-03
   -.430E+02 -.137E+02 -.154E+01   0.426E+02 0.125E+02 0.221E+01   0.354E+00 0.122E+01 -.662E+00   -.305E-03 -.239E-03 -.571E-03
   0.411E+02 0.144E+02 0.174E+01   -.408E+02 -.131E+02 -.175E+01   -.255E+00 -.124E+01 0.104E-01   -.751E-04 -.721E-04 0.740E-04
   0.493E+02 0.244E+01 0.737E+00   -.493E+02 -.312E+00 -.638E+00   -.816E-01 -.213E+01 -.927E-01   -.896E-05 -.121E-03 -.109E-02
   0.413E+02 0.122E+02 0.318E+00   -.411E+02 -.109E+02 0.652E-02   -.159E+00 -.129E+01 -.336E+00   -.117E-03 0.965E-04 0.108E-02
   0.316E+02 -.281E+02 -.169E+01   -.304E+02 0.286E+02 0.184E+01   -.115E+01 -.502E+00 -.163E+00   0.485E-04 -.143E-04 0.781E-03
   0.305E+02 -.242E+02 -.289E+01   -.299E+02 0.245E+02 0.231E+01   -.629E+00 -.285E+00 0.600E+00   0.801E-05 -.266E-03 -.400E-03
   0.322E+02 -.333E+02 0.127E+01   -.310E+02 0.337E+02 -.660E+00   -.127E+01 -.386E+00 -.606E+00   0.367E-03 -.126E-03 -.579E-03
   -.302E+02 0.283E+02 -.134E+00   0.289E+02 -.289E+02 0.319E-01   0.126E+01 0.602E+00 0.102E+00   0.127E-03 -.300E-04 0.123E-03
   -.202E+02 0.150E+02 0.939E+01   0.195E+02 -.162E+02 -.835E+01   0.661E+00 0.110E+01 -.101E+01   0.291E-03 0.256E-04 -.108E-02
   -.319E+02 0.289E+02 0.265E+00   0.307E+02 -.293E+02 0.188E+00   0.120E+01 0.489E+00 -.461E+00   0.110E-05 -.831E-04 0.106E-02
   0.114E+01 0.190E+01 -.755E+02   -.126E+01 -.218E+01 0.833E+02   0.115E+00 0.269E+00 -.783E+01   0.745E-05 0.108E-04 0.631E-04
   -.622E+01 -.170E+02 -.713E+02   0.744E+01 0.202E+02 0.787E+02   -.120E+01 -.316E+01 -.738E+01   0.469E-04 0.592E-04 -.474E-03
   -.135E+00 0.187E+00 -.754E+02   0.148E+00 -.215E+00 0.832E+02   -.134E-01 0.250E-01 -.784E+01   0.118E-06 -.527E-05 0.267E-03
   0.220E+00 0.726E+00 -.753E+02   -.252E+00 -.804E+00 0.831E+02   0.294E-01 0.747E-01 -.785E+01   0.113E-06 -.916E-06 0.971E-04
   -.107E+02 -.254E+02 0.505E+02   0.126E+02 0.304E+02 -.559E+02   -.182E+01 -.482E+01 0.548E+01   0.648E-04 0.886E-04 -.497E-05
   0.163E-02 0.738E+00 -.744E+02   0.109E-01 -.806E+00 0.823E+02   -.166E-01 0.622E-01 -.784E+01   0.516E-05 -.209E-05 0.622E-04
   0.149E+02 0.302E+02 -.571E+02   -.170E+02 -.349E+02 0.628E+02   0.213E+01 0.486E+01 -.571E+01   0.308E-07 -.245E-04 -.941E-04
 -----------------------------------------------------------------------------------------------
   -.196E+01 -.121E+02 -.122E+03   -.426E-12 -.121E-12 0.433E-12   0.196E+01 0.121E+02 0.122E+03   0.107E-02 -.532E-02 0.232E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84590      0.70612      0.42693         0.001746     -0.001275      0.007442
      2.69129      0.61565      7.40765         0.019217      0.003160     -0.011542
      2.84336      0.68826     14.24310         0.006553      0.002166      0.001021
      1.89544      7.54688      6.38800         0.005437     -0.003658     -0.008355
      2.04195      7.57110     13.26913         0.019058     -0.004082     -0.008756
      1.89178      7.55964     20.20747         0.008351     -0.002487      0.007500
      7.57179      2.12691      0.44007        -0.001770      0.003200      0.008241
      7.69679      2.08426      7.41809        -0.008765      0.005797     -0.010482
      7.50322      2.12147     14.26997        -0.021410      0.005468      0.001361
     -2.65563      6.12974      6.35711        -0.015292     -0.000669     -0.002675
     -2.85278      6.22526     13.24337        -0.008534     -0.000282     -0.009760
     -2.71069      6.14233     20.19492        -0.005775      0.005541      0.006047
      3.95438      5.46986      0.42188        -0.003810     -0.005683      0.005932
      3.95632      5.41114      7.33101        -0.010617     -0.037869     -0.009377
      3.93658      5.39408     14.22666         0.000010     -0.031095     -0.020881
      0.84278      2.93853      6.42945        -0.002052     -0.009959     -0.003872
      0.77807      2.71698     13.33396        -0.004172      0.007232      0.007954
      0.83876      2.89119     20.21977        -0.003500      0.002603      0.013894
      1.94332      7.62755      3.89141        -0.010808     -0.006321     -0.002684
      1.91934      7.54902     10.77676         0.039719      0.005246     -0.006756
      1.92920      7.59352     17.70604        -0.005480     -0.001133      0.005205
      2.93136      0.74252      2.92940        -0.002232     -0.002183      0.007026
      3.00319      0.74401      9.88901         0.020242     -0.013049     -0.007408
      2.89624      0.70129     16.74512         0.004103     -0.009273      0.009264
     -2.71580      6.16555      3.85881         0.004570     -0.006949      0.001275
     -2.71521      6.16491     10.75539        -0.025500      0.016735     -0.014165
     -2.73751      6.15118     17.69217         0.000944     -0.001374      0.002667
      7.47083      2.17038      2.93969        -0.002312     -0.004138      0.008558
      7.35278      2.20407      9.88836        -0.015170     -0.004164     -0.008095
      7.45911      2.15869     16.76799        -0.002146     -0.002044      0.010629
      0.83847      2.74510      3.92596        -0.005911     -0.003618      0.000942
      0.75371      2.51419     10.88373        -0.011714     -0.100590      0.020193
      0.82091      2.81206     17.72092        -0.000721     -0.002092      0.011249
      3.97073      5.43036      2.92411         0.000338      0.005385      0.006354
      3.96432      5.44525      9.84093         0.000905     -0.019390     -0.010026
      3.95553      5.42962     16.73460        -0.000681      0.018235     -0.008603
     -0.82805      4.04034      1.69260        -0.003111     -0.000072      0.005715
     -0.83571      4.04088      8.68740        -0.002672     -0.008027      0.011920
     -0.85102      4.02077     15.50409        -0.023667     -0.008350      0.002517
      5.64326      4.27013      5.10546        -0.011637     -0.006029     -0.003334
      5.65539      4.22309     12.00564         0.004365     -0.009042     -0.002375
      5.62742      4.25414     18.94207        -0.002196      0.003306      0.000032
      1.72368      5.54696      1.68168        -0.002002     -0.003606      0.002577
      1.72264      5.56995      8.59506        -0.000172     -0.001555      0.005269
      1.71175      5.52336     15.49071         0.016280     -0.017021     -0.009190
      3.07226      2.75145      5.15493         0.000628     -0.009243     -0.002877
      3.03655      2.68433     12.05936        -0.008769     -0.050514      0.011742
      3.06979      2.75668     18.94451        -0.002648     -0.001389      0.005734
     -0.84739      7.01282      1.65942         0.000136     -0.001604      0.001353
     -0.84370      7.00316      8.58928         0.025393      0.000910     -0.014792
     -0.87017      6.98019     15.47001         0.005657      0.013000     -0.004578
      5.67510      1.31400      5.17497        -0.001785      0.003275     -0.000306
      5.65109      1.25345     12.06079         0.017861     -0.001792      0.005202
      5.64462      1.28910     18.96082         0.000683     -0.002620      0.006143
      5.04115      1.05118      1.61984        -0.000192     -0.000914      0.003169
      4.98701      1.06266      8.42186         0.011843      0.004935     -0.008112
      5.02390      1.01939     15.44735         0.011282      0.001452      0.009302
     -0.23863      7.28066      5.11251        -0.000111     -0.002084      0.007543
     -0.15873      7.18982     12.12137         0.024083     -0.001854     -0.010631
     -0.24392      7.25031     18.92632         0.001787     -0.001445      0.009017
      6.16377      3.85270      1.62415        -0.002209     -0.000709      0.005368
      6.16836      3.84451      8.45423        -0.004107      0.002790     -0.002555
      6.14036      3.85391     15.46124        -0.016031      0.007464      0.017532
     -1.34628      4.43221      5.07960        -0.007019     -0.002439      0.011104
     -1.37374      4.53233     12.09743        -0.004713      0.016435     -0.022063
     -1.36550      4.44379     18.93054        -0.003696      0.001048      0.005339
      3.16381      3.42243      1.65761         0.000460     -0.001013      0.008118
      3.11163      3.41500      8.62152        -0.020547     -0.019896      0.018543
      3.14381      3.39261     15.50135         0.002743     -0.014532      0.023835
      1.62799      4.87145      5.05248        -0.004174     -0.008885      0.004572
      1.52802      4.71547     11.97326        -0.001767     -0.043197     -0.050150
      1.62735      4.87853     18.90959         0.001184     -0.001931      0.002144
      0.01420      0.01480      1.90530        -0.000792     -0.001040      0.013368
      4.71320      8.15943      8.92863         0.007226      0.023814     -0.117119
      4.76807      8.27589     15.72606         0.000030      0.000621      0.019037
      0.01334     -0.00063      5.37270        -0.005248     -0.006949      0.015098
      9.56611      0.04297     12.09648         0.048386      0.083097     -0.131657
      0.00638      0.01050     19.16722        -0.000196      0.000801      0.011909
      1.20504      2.08653      1.67076         0.000122     -0.001572      0.002585
      1.12066      1.99680      8.57842         0.004214     -0.006086     -0.017098
      1.19862      2.05908     15.56407         0.001580     -0.008714      0.013630
      3.58195      6.21223      5.09128        -0.004700     -0.006199      0.001808
      3.50273      6.02918     12.05010         0.006832     -0.001020     -0.011035
      3.58439      6.20942     18.95363         0.000492     -0.001491     -0.001007
      7.17271      0.01658      1.65897        -0.000887     -0.001102      0.000043
      7.10976      0.01930      8.53048        -0.000172     -0.006467     -0.016612
      7.16467      0.00376     15.52684         0.004752     -0.001271      0.005286
      2.39418      0.01762      5.08876        -0.003904     -0.005138      0.003122
      2.64347     -0.01058     12.04009         0.007004      0.001394      0.002057
      2.40026      0.00642     18.95834         0.001149     -0.001880      0.003368
     -3.56995      6.21482      1.64730        -0.000872     -0.001182      0.000632
     -3.48986      6.19529      8.48666        -0.039297     -0.007202     -0.007766
      5.96224      6.21429     15.50861        -0.000411      0.004908      0.000166
     -1.18515      2.06852      5.10621        -0.003820     -0.004729      0.004443
      8.03501      2.28870     12.06322        -0.052376      0.012122      0.004265
     -1.19170      2.08278     18.96823        -0.000669      0.001245      0.004680
      0.03428      5.50329      6.82605        -0.002040     -0.007878      0.002469
      0.02001      5.46908     13.83028         0.004107     -0.016712     -0.003515
      0.01838      5.52000     20.68811         0.000310     -0.003638      0.002336
      4.74332      2.85650      6.79239        -0.008789      0.001888      0.000254
      4.74043      2.77143     13.78868        -0.005852     -0.002363      0.012533
      4.77382      2.78296     20.66246        -0.001131      0.001300      0.003207
      4.80126      2.75841      3.38237        -0.000374     -0.005158      0.000410
      4.76252      2.72326     10.25483        -0.005320     -0.009825     -0.000562
      4.79067      2.74995     17.25325         0.002314     -0.007105      0.010459
      0.00059      5.56197      3.36241        -0.003980     -0.000140      0.004411
     -0.00230      5.58252     10.28157        -0.004231      0.009097     -0.006681
     -0.01086      5.52782     17.23482        -0.000183      0.000392     -0.002579
      3.68782      0.27106      1.65815        -0.001625     -0.001716     -0.007695
      3.65745      0.25602      8.56412         0.018199     -0.004198     -0.006230
      3.67044      0.24117     15.48553         0.011152     -0.036471      0.005806
      1.11964      8.05161      5.13768        -0.001415     -0.016945     -0.003807
      1.17738      8.00278     12.05969         0.019758     -0.004136      0.018853
      1.10958      8.03053     18.95495        -0.002944     -0.001673     -0.007808
      7.51500      3.06953      1.67416        -0.000634      0.000304     -0.006415
      7.51303      3.06723      8.60015        -0.007767      0.003714      0.005765
      7.48376      3.06179     15.51231         0.018780      0.023389      0.007793
     -2.69053      5.22626      5.09370         0.005215      0.007292      0.001424
     -2.75296      5.27712     12.02523        -0.001747      0.002194      0.005603
     -2.71777      5.22676     18.94416        -0.001618     -0.003971     -0.010129
      3.16796      4.98482      1.67255        -0.002179     -0.001646     -0.008202
      3.15389      4.97748      8.58799        -0.005593     -0.005251      0.020697
      3.15414      4.95382     15.50123        -0.032938      0.005549      0.004278
      1.62456      3.31037      5.13694        -0.014284     -0.002675     -0.000487
      1.55782      3.15258     12.06416        -0.013852     -0.042381      0.025921
      1.62472      3.31686     18.95408         0.003512      0.002900     -0.006464
     -4.77678      8.23776      6.35066        -0.010521     -0.010542      0.000306
      0.17006      0.45429     12.97517         0.013378      0.099142      0.019748
      0.00806      0.00710     20.14652        -0.000627     -0.002396     -0.012718
      0.01059      0.00514      2.88386        -0.002498     -0.002904     -0.013536
      0.26488      0.71301     11.39800         0.036303      0.142484      0.037517
      4.77052      8.26889     16.70564        -0.004008     -0.006209      0.016449
      4.44599      7.54840      9.64673         0.070701      0.188091      0.035238
 -----------------------------------------------------------------------------------
    total drift:                                0.000401     -0.000464     -0.005656


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.49861607 eV

  energy  without entropy=     -941.49861607  energy(sigma->0) =     -941.49861607
 
 d Force = 0.3459318E-02[ 0.318E-02, 0.373E-02]  d Energy = 0.3462654E-02-0.334E-05
 d Force =-0.1688088E+00[-0.171E+00,-0.166E+00]  d Ewald  =-0.1688102E+00 0.136E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.83368     -4.56852     -0.32365
     -4.56852    -51.51629     -0.80345
     -0.32365     -0.80345    -49.23534
  FORCES: max atom, RMS     0.204007    0.036009
  FORCE total and by dimension    0.415275    0.188091
  Stress total and by dimension   86.637278   51.516289
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.832E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4735
 eigenvalue spectrum of G is  0.4735  0.4735


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.43 KBytes
  max/ min on nodes  :       5756.48       4787.48

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.79: real time    9.84


----------------------------------------- Iteration   50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4981296E-02  (-0.6504808E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8764424 magnetization 

 Broyden mixing:
  rms(total) = 0.18918E-01    rms(broyden)= 0.18793E-01
  rms(prec ) = 0.19236E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.70480669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83392084
  PAW double counting   =    101756.61671483  -101752.95246176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.95436188
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50359738 eV

  energy without entropy =     -941.50359738  energy(sigma->0) =     -941.50359738


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1411446E-02  (-0.1620647E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8765952 magnetization 

 Broyden mixing:
  rms(total) = 0.89529E-02    rms(broyden)= 0.89262E-02
  rms(prec ) = 0.93736E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9709
  0.9709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.73345782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83551666
  PAW double counting   =    101756.98114089  -101753.31579987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.92980597
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50500883 eV

  energy without entropy =     -941.50500883  energy(sigma->0) =     -941.50500883


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4978
 total energy-change (2. order) : 0.1490313E-03  (-0.4481349E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8765473 magnetization 

 Broyden mixing:
  rms(total) = 0.54314E-02    rms(broyden)= 0.54283E-02
  rms(prec ) = 0.57049E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6146
  1.0142  2.2150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.75336693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83671546
  PAW double counting   =    101756.89077670  -101753.22490219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91148013
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50485980 eV

  energy without entropy =     -941.50485980  energy(sigma->0) =     -941.50485980


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) : 0.2614198E-04  (-0.4034284E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8764715 magnetization 

 Broyden mixing:
  rms(total) = 0.16825E-02    rms(broyden)= 0.16798E-02
  rms(prec ) = 0.17908E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3827
  2.1701  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.77204979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83776025
  PAW double counting   =    101756.62049989  -101752.95384117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89460012
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50483365 eV

  energy without entropy =     -941.50483365  energy(sigma->0) =     -941.50483365


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  5328
 total energy-change (2. order) : 0.1084404E-04  (-0.2542159E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8764497 magnetization 

 Broyden mixing:
  rms(total) = 0.67167E-03    rms(broyden)= 0.67123E-03
  rms(prec ) = 0.71066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3810
  2.3052  1.1347  1.1347  0.9495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.77100511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83768995
  PAW double counting   =    101756.56947006  -101752.90282322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89555178
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50482281 eV

  energy without entropy =     -941.50482281  energy(sigma->0) =     -941.50482281


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   50(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4196
 total energy-change (2. order) : 0.2454908E-07  (-0.6898785E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8764497 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.41100319
  -Hartree energ DENC   =    -17301.77019174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83763813
  PAW double counting   =    101756.50155292  -101752.83479538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89642399
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50482279 eV

  energy without entropy =     -941.50482279  energy(sigma->0) =     -941.50482279


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2398       2 -71.5757       3 -71.5847       4 -71.3434       5 -71.8254
       6 -71.2534       7 -71.2269       8 -71.5541       9 -71.6410      10 -71.3660
      11 -71.7306      12 -71.2546      13 -71.2420      14 -71.5022      15 -71.6279
      16 -71.3169      17 -71.8145      18 -71.2518      19 -71.2970      20 -71.8242
      21 -71.3345      22 -71.2164      23 -71.6225      24 -71.4592      25 -71.3273
      26 -71.7558      27 -71.3262      28 -71.2056      29 -71.6790      30 -71.4768
      31 -71.2876      32 -71.9890      33 -71.3521      34 -71.2149      35 -71.6465
      36 -71.4719      37 -71.4527      38 -71.8135      39 -71.7813      40 -71.5686
      41 -72.0627      42 -71.5219      43 -71.4570      44 -71.7335      45 -71.7995
      46 -71.5729      47 -72.0123      48 -71.5276      49 -71.4631      50 -71.8141
      51 -71.7588      52 -71.5364      53 -72.1281      54 -71.5209      55 -71.4343
      56 -71.8002      57 -71.7194      58 -71.5201      59 -72.1758      60 -71.5031
      61 -71.4227      62 -71.7908      63 -71.7319      64 -71.5343      65 -72.0883
      66 -71.5020      67 -71.4326      68 -71.7172      69 -71.7480      70 -71.5324
      71 -72.1294      72 -71.5070      73 -70.9059      74 -71.2048      75 -71.1777
      76 -71.0139      77 -74.4277      78 -70.9687      79 -44.3191      80 -44.8651
      81 -44.5055      82 -44.4245      83 -45.2171      84 -44.3925      85 -44.3146
      86 -44.6023      87 -44.5701      88 -44.4312      89 -45.0088      90 -44.3761
      91 -44.3087      92 -44.6784      93 -44.5855      94 -44.4267      95 -45.1075
      96 -44.3713      97 -44.8769      98 -45.0350      99 -44.6529     100 -44.6862
     101 -45.0282     102 -44.5698     103 -44.6916     104 -45.1265     105 -44.7955
     106 -44.5853     107 -45.0038     108 -44.7333     109 -86.2726     110 -86.6333
     111 -86.5644     112 -86.3607     113 -86.9074     114 -86.3384     115 -86.2652
     116 -86.6401     117 -86.5866     118 -86.3793     119 -86.8357     120 -86.3368
     121 -86.2723     122 -86.5919     123 -86.5921     124 -86.3668     125 -86.9319
     126 -86.3436     127 -35.7286     128 -38.0698     129 -35.6800     130 -35.6350
     131 -37.6935     132 -35.8689     133 -36.0168
 
 
 
 E-fermi :   2.2803     XC(G=0): -10.0043     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3369      2.00000
      2     -36.2555      2.00000
      3     -36.2337      2.00000
      4     -36.1598      2.00000
      5     -36.1539      2.00000
      6     -36.1451      2.00000
      7     -36.1261      2.00000
      8     -35.9825      2.00000
      9     -35.9732      2.00000
     10     -35.9081      2.00000
     11     -35.8519      2.00000
     12     -35.8183      2.00000
     13     -35.8047      2.00000
     14     -35.7970      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7102      2.00000
     18     -35.7044      2.00000
     19     -35.6972      2.00000
     20     -35.6885      2.00000
     21     -35.6394      2.00000
     22     -35.5543      2.00000
     23     -35.5494      2.00000
     24     -35.5478      2.00000
     25     -35.5167      2.00000
     26     -35.5012      2.00000
     27     -35.4965      2.00000
     28     -35.4426      2.00000
     29     -35.4385      2.00000
     30     -35.4334      2.00000
     31     -19.1614      2.00000
     32     -18.6470      2.00000
     33     -18.5649      2.00000
     34     -18.4956      2.00000
     35     -18.3594      2.00000
     36     -18.3355      2.00000
     37     -18.3152      2.00000
     38     -18.2746      2.00000
     39     -18.2330      2.00000
     40     -18.2148      2.00000
     41     -18.1030      2.00000
     42     -18.0746      2.00000
     43     -18.0480      2.00000
     44     -18.0357      2.00000
     45     -18.0145      2.00000
     46     -18.0120      2.00000
     47     -17.9660      2.00000
     48     -17.8875      2.00000
     49     -17.8821      2.00000
     50     -17.6819      2.00000
     51     -17.5946      2.00000
     52     -17.5336      2.00000
     53     -17.5080      2.00000
     54     -17.4965      2.00000
     55     -17.4426      2.00000
     56     -17.4236      2.00000
     57     -17.3882      2.00000
     58     -17.3673      2.00000
     59     -17.3595      2.00000
     60     -17.3483      2.00000
     61     -17.3054      2.00000
     62     -17.2984      2.00000
     63     -17.2876      2.00000
     64     -17.2720      2.00000
     65     -17.2517      2.00000
     66     -17.2237      2.00000
     67     -17.1994      2.00000
     68     -17.1978      2.00000
     69     -17.1900      2.00000
     70     -17.1634      2.00000
     71     -17.1532      2.00000
     72     -17.1374      2.00000
     73     -17.1177      2.00000
     74     -17.1147      2.00000
     75     -17.0813      2.00000
     76     -17.0716      2.00000
     77     -17.0669      2.00000
     78     -17.0601      2.00000
     79     -17.0501      2.00000
     80     -17.0464      2.00000
     81     -17.0307      2.00000
     82     -17.0269      2.00000
     83     -17.0187      2.00000
     84     -17.0006      2.00000
     85     -16.9827      2.00000
     86     -16.9700      2.00000
     87     -16.9671      2.00000
     88     -16.9477      2.00000
     89     -16.9461      2.00000
     90     -16.9427      2.00000
     91     -16.9339      2.00000
     92     -16.9149      2.00000
     93     -16.9066      2.00000
     94     -16.8964      2.00000
     95     -16.8778      2.00000
     96     -16.8665      2.00000
     97     -16.8650      2.00000
     98     -16.8544      2.00000
     99     -16.8517      2.00000
    100     -16.8417      2.00000
    101     -16.8291      2.00000
    102     -16.8223      2.00000
    103     -16.8153      2.00000
    104     -16.8017      2.00000
    105     -16.7894      2.00000
    106     -16.7785      2.00000
    107     -16.7661      2.00000
    108     -16.7642      2.00000
    109     -16.7582      2.00000
    110     -16.7513      2.00000
    111     -16.7315      2.00000
    112     -16.7216      2.00000
    113     -16.7014      2.00000
    114     -16.6945      2.00000
    115     -16.6922      2.00000
    116     -16.6829      2.00000
    117     -16.6780      2.00000
    118     -16.6746      2.00000
    119     -16.6617      2.00000
    120     -16.6598      2.00000
    121     -16.6399      2.00000
    122     -16.6291      2.00000
    123     -16.6016      2.00000
    124     -16.5987      2.00000
    125     -16.5828      2.00000
    126     -16.5759      2.00000
    127     -16.5642      2.00000
    128     -16.5616      2.00000
    129     -16.5491      2.00000
    130     -16.5445      2.00000
    131     -16.5397      2.00000
    132     -16.4769      2.00000
    133     -16.4704      2.00000
    134     -16.4505      2.00000
    135     -16.4304      2.00000
    136     -16.4277      2.00000
    137     -16.4046      2.00000
    138     -16.3521      2.00000
    139     -16.3462      2.00000
    140     -15.7572      2.00000
    141     -15.6902      2.00000
    142     -15.6787      2.00000
    143     -15.6592      2.00000
    144     -15.5691      2.00000
    145     -15.5106      2.00000
    146     -15.4758      2.00000
    147     -15.4507      2.00000
    148     -15.4209      2.00000
    149     -15.4030      2.00000
    150     -15.3895      2.00000
    151     -15.3698      2.00000
    152     -15.3669      2.00000
    153     -15.3599      2.00000
    154     -15.3463      2.00000
    155     -15.3093      2.00000
    156     -15.2889      2.00000
    157     -15.2782      2.00000
    158     -15.2435      2.00000
    159     -15.2328      2.00000
    160     -15.2009      2.00000
    161     -15.1945      2.00000
    162     -15.1863      2.00000
    163     -15.1792      2.00000
    164     -15.1741      2.00000
    165     -15.1659      2.00000
    166     -15.1551      2.00000
    167     -15.1438      2.00000
    168     -15.1310      2.00000
    169     -15.1233      2.00000
    170     -15.0944      2.00000
    171     -15.0895      2.00000
    172     -15.0681      2.00000
    173     -15.0604      2.00000
    174     -15.0591      2.00000
    175     -15.0213      2.00000
    176     -14.9884      2.00000
    177     -14.9735      2.00000
    178     -14.9703      2.00000
    179     -14.9574      2.00000
    180     -14.9527      2.00000
    181     -14.9402      2.00000
    182     -14.9348      2.00000
    183     -14.9332      2.00000
    184     -14.9318      2.00000
    185     -14.8951      2.00000
    186     -14.8570      2.00000
    187     -14.8541      2.00000
    188     -14.8391      2.00000
    189     -14.8345      2.00000
    190     -14.8273      2.00000
    191     -14.7736      2.00000
    192     -14.7628      2.00000
    193     -14.7585      2.00000
    194     -14.7449      2.00000
    195     -14.7253      2.00000
    196     -14.5781      2.00000
    197     -14.5373      2.00000
    198     -14.4552      2.00000
    199      -6.8856      2.00000
    200      -5.5161      2.00000
    201      -5.2721      2.00000
    202      -5.2073      2.00000
    203      -5.1649      2.00000
    204      -5.1138      2.00000
    205      -4.9901      2.00000
    206      -4.9576      2.00000
    207      -4.9427      2.00000
    208      -4.9249      2.00000
    209      -4.9124      2.00000
    210      -4.8156      2.00000
    211      -4.7385      2.00000
    212      -4.7317      2.00000
    213      -4.6793      2.00000
    214      -4.6695      2.00000
    215      -4.6458      2.00000
    216      -4.5921      2.00000
    217      -4.5882      2.00000
    218      -3.6504      2.00000
    219      -3.3475      2.00000
    220      -3.3199      2.00000
    221      -3.2334      2.00000
    222      -3.1618      2.00000
    223      -3.0889      2.00000
    224      -3.0834      2.00000
    225      -3.0673      2.00000
    226      -3.0627      2.00000
    227      -3.0336      2.00000
    228      -3.0025      2.00000
    229      -2.9514      2.00000
    230      -2.9359      2.00000
    231      -2.9107      2.00000
    232      -2.8898      2.00000
    233      -2.8560      2.00000
    234      -2.8495      2.00000
    235      -2.8368      2.00000
    236      -2.8332      2.00000
    237      -2.8187      2.00000
    238      -2.8079      2.00000
    239      -2.7902      2.00000
    240      -2.7818      2.00000
    241      -2.7595      2.00000
    242      -2.7496      2.00000
    243      -2.7288      2.00000
    244      -2.7180      2.00000
    245      -2.6704      2.00000
    246      -2.6628      2.00000
    247      -2.6559      2.00000
    248      -2.6335      2.00000
    249      -2.6283      2.00000
    250      -2.6122      2.00000
    251      -2.6034      2.00000
    252      -2.5718      2.00000
    253      -2.5608      2.00000
    254      -2.5327      2.00000
    255      -2.5300      2.00000
    256      -2.5213      2.00000
    257      -2.4739      2.00000
    258      -2.4622      2.00000
    259      -2.4493      2.00000
    260      -2.4422      2.00000
    261      -2.3689      2.00000
    262      -2.3577      2.00000
    263      -2.3517      2.00000
    264      -2.3481      2.00000
    265      -2.3337      2.00000
    266      -2.3097      2.00000
    267      -2.2946      2.00000
    268      -2.2849      2.00000
    269      -2.2788      2.00000
    270      -2.2046      2.00000
    271      -2.1974      2.00000
    272      -2.1915      2.00000
    273      -2.1677      2.00000
    274      -2.1662      2.00000
    275      -2.1193      2.00000
    276      -1.9681      2.00000
    277      -1.7000      2.00000
    278      -1.6542      2.00000
    279      -1.3427      2.00000
    280      -1.2661      2.00000
    281      -1.1054      2.00000
    282      -1.0840      2.00000
    283      -1.0358      2.00000
    284      -1.0071      2.00000
    285      -0.9279      2.00000
    286      -0.9008      2.00000
    287      -0.8793      2.00000
    288      -0.8543      2.00000
    289      -0.8400      2.00000
    290      -0.8177      2.00000
    291      -0.7585      2.00000
    292      -0.7558      2.00000
    293      -0.7295      2.00000
    294      -0.7031      2.00000
    295      -0.6839      2.00000
    296      -0.6661      2.00000
    297      -0.6389      2.00000
    298      -0.6230      2.00000
    299      -0.6034      2.00000
    300      -0.5903      2.00000
    301      -0.5858      2.00000
    302      -0.5722      2.00000
    303      -0.5357      2.00000
    304      -0.5251      2.00000
    305      -0.5182      2.00000
    306      -0.5089      2.00000
    307      -0.4506      2.00000
    308      -0.4362      2.00000
    309      -0.4187      2.00000
    310      -0.4107      2.00000
    311      -0.4090      2.00000
    312      -0.3990      2.00000
    313      -0.3968      2.00000
    314      -0.3780      2.00000
    315      -0.3635      2.00000
    316      -0.3513      2.00000
    317      -0.3073      2.00000
    318      -0.2927      2.00000
    319      -0.2816      2.00000
    320      -0.2752      2.00000
    321      -0.2499      2.00000
    322      -0.2406      2.00000
    323      -0.2365      2.00000
    324      -0.2320      2.00000
    325      -0.1796      2.00000
    326      -0.1767      2.00000
    327      -0.1497      2.00000
    328      -0.1265      2.00000
    329      -0.1095      2.00000
    330      -0.0992      2.00000
    331      -0.0963      2.00000
    332      -0.0861      2.00000
    333      -0.0707      2.00000
    334      -0.0663      2.00000
    335      -0.0369      2.00000
    336       0.0013      2.00000
    337       0.0060      2.00000
    338       0.0218      2.00000
    339       0.0850      2.00000
    340       0.1062      2.00000
    341       0.1202      2.00000
    342       0.1256      2.00000
    343       0.1419      2.00000
    344       0.1579      2.00000
    345       0.1902      2.00000
    346       0.2092      2.00000
    347       0.2214      2.00000
    348       0.2357      2.00000
    349       0.2578      2.00000
    350       0.2645      2.00000
    351       0.2800      2.00000
    352       0.2881      2.00000
    353       0.3024      2.00000
    354       0.3171      2.00000
    355       0.3702      2.00000
    356       0.3707      2.00000
    357       0.4007      2.00000
    358       0.4057      2.00000
    359       0.4220      2.00000
    360       0.4315      2.00000
    361       0.4446      2.00000
    362       0.4501      2.00000
    363       0.5206      2.00000
    364       0.5228      2.00000
    365       0.5680      2.00000
    366       0.6470      2.00000
    367       0.6501      2.00000
    368       0.7668      2.00000
    369       0.7782      2.00000
    370       0.8516      2.00000
    371       0.8907      2.00000
    372       0.8971      2.00000
    373       0.9363      2.00000
    374       0.9700      2.00000
    375       0.9928      2.00000
    376       1.0116      2.00000
    377       1.0369      2.00000
    378       1.0420      2.00000
    379       1.0610      2.00000
    380       1.0879      2.00000
    381       1.1049      2.00000
    382       1.1213      2.00000
    383       1.1331      2.00000
    384       1.1546      2.00000
    385       1.1644      2.00000
    386       1.1672      2.00000
    387       1.2047      2.00000
    388       1.2208      2.00000
    389       1.2388      2.00000
    390       1.2464      2.00000
    391       1.2541      2.00000
    392       1.2710      2.00000
    393       1.2853      2.00000
    394       1.2903      2.00000
    395       1.3291      2.00000
    396       1.3472      2.00000
    397       1.3677      2.00000
    398       1.3962      2.00000
    399       1.4261      2.00000
    400       1.4373      2.00000
    401       1.4431      2.00000
    402       1.4592      2.00000
    403       1.4677      2.00000
    404       1.4729      2.00000
    405       1.4788      2.00000
    406       1.4974      2.00000
    407       1.5061      2.00000
    408       1.5404      2.00000
    409       1.5594      2.00000
    410       1.5687      2.00000
    411       1.5743      2.00000
    412       1.5874      2.00000
    413       1.5996      2.00000
    414       1.6040      2.00000
    415       1.6488      2.00000
    416       1.6524      2.00000
    417       1.6616      2.00000
    418       1.6907      2.00000
    419       1.7113      2.00000
    420       1.7397      2.00000
    421       1.7515      2.00000
    422       1.7777      2.00000
    423       1.7972      2.00000
    424       1.8189      2.00000
    425       1.8271      2.00000
    426       1.8774      2.00000
    427       1.9103      2.00000
    428       1.9129      2.00000
    429       1.9208      2.00000
    430       1.9888      2.00000
    431       1.9914      2.00000
    432       2.0077      2.00000
    433       6.8053      0.00000
    434       7.5857      0.00000
    435       7.7303      0.00000
    436       8.0731      0.00000
    437       8.1393      0.00000
    438       8.1731      0.00000
    439       8.2114      0.00000
    440       8.4216      0.00000
    441       8.4666      0.00000
    442       8.4716      0.00000
    443       8.5388      0.00000
    444       8.5458      0.00000
    445       8.5490      0.00000
    446       8.5730      0.00000
    447       8.5877      0.00000
    448       8.6109      0.00000
    449       8.6499      0.00000
    450       8.6765      0.00000
    451       8.7107      0.00000
    452       8.7387      0.00000
    453       8.7568      0.00000
    454       8.7679      0.00000
    455       8.8384      0.00000
    456       8.8500      0.00000
    457       8.8633      0.00000
    458       8.8958      0.00000
    459       8.9161      0.00000
    460       8.9342      0.00000
    461       8.9388      0.00000
    462       8.9505      0.00000
    463       8.9528      0.00000
    464       8.9716      0.00000
    465       8.9916      0.00000
    466       9.0070      0.00000
    467       9.0282      0.00000
    468       9.0605      0.00000
    469       9.0937      0.00000
    470       9.1355      0.00000
    471       9.1502      0.00000
    472       9.1580      0.00000
    473       9.1739      0.00000
    474       9.2003      0.00000
    475       9.2145      0.00000
    476       9.2298      0.00000
    477       9.2552      0.00000
    478       9.2722      0.00000
    479       9.2800      0.00000
    480       9.2896      0.00000
    481       9.3018      0.00000
    482       9.3114      0.00000
    483       9.3239      0.00000
    484       9.3357      0.00000
    485       9.3635      0.00000
    486       9.3753      0.00000
    487       9.4023      0.00000
    488       9.4400      0.00000
    489       9.4404      0.00000
    490       9.4512      0.00000
    491       9.4603      0.00000
    492       9.4773      0.00000
    493       9.4901      0.00000
    494       9.4968      0.00000
    495       9.5109      0.00000
    496       9.5215      0.00000
    497       9.5288      0.00000
    498       9.5470      0.00000
    499       9.5840      0.00000
    500       9.5943      0.00000
    501       9.5991      0.00000
    502       9.6262      0.00000
    503       9.6326      0.00000
    504       9.6462      0.00000
    505       9.6592      0.00000
    506       9.6713      0.00000
    507       9.6783      0.00000
    508       9.6999      0.00000
    509       9.7058      0.00000
    510       9.7331      0.00000
    511       9.7447      0.00000
    512       9.7547      0.00000
    513       9.7659      0.00000
    514       9.7680      0.00000
    515       9.7958      0.00000
    516       9.8040      0.00000
    517       9.8147      0.00000
    518       9.8352      0.00000
    519       9.8477      0.00000
    520       9.8566      0.00000
    521       9.8781      0.00000
    522       9.8916      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3369      2.00000
      2     -36.2555      2.00000
      3     -36.2337      2.00000
      4     -36.1598      2.00000
      5     -36.1538      2.00000
      6     -36.1451      2.00000
      7     -36.1261      2.00000
      8     -35.9825      2.00000
      9     -35.9732      2.00000
     10     -35.9081      2.00000
     11     -35.8519      2.00000
     12     -35.8183      2.00000
     13     -35.8047      2.00000
     14     -35.7970      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7102      2.00000
     18     -35.7044      2.00000
     19     -35.6972      2.00000
     20     -35.6885      2.00000
     21     -35.6394      2.00000
     22     -35.5543      2.00000
     23     -35.5494      2.00000
     24     -35.5478      2.00000
     25     -35.5167      2.00000
     26     -35.5012      2.00000
     27     -35.4965      2.00000
     28     -35.4426      2.00000
     29     -35.4385      2.00000
     30     -35.4334      2.00000
     31     -19.1726      2.00000
     32     -18.6739      2.00000
     33     -18.5277      2.00000
     34     -18.4606      2.00000
     35     -18.3863      2.00000
     36     -18.3350      2.00000
     37     -18.3180      2.00000
     38     -18.2692      2.00000
     39     -18.2300      2.00000
     40     -18.1918      2.00000
     41     -18.1192      2.00000
     42     -18.0967      2.00000
     43     -18.0578      2.00000
     44     -18.0356      2.00000
     45     -18.0089      2.00000
     46     -17.9974      2.00000
     47     -17.9752      2.00000
     48     -17.9074      2.00000
     49     -17.8553      2.00000
     50     -17.6387      2.00000
     51     -17.6280      2.00000
     52     -17.5348      2.00000
     53     -17.4902      2.00000
     54     -17.4809      2.00000
     55     -17.4598      2.00000
     56     -17.4413      2.00000
     57     -17.3897      2.00000
     58     -17.3703      2.00000
     59     -17.3339      2.00000
     60     -17.3281      2.00000
     61     -17.3255      2.00000
     62     -17.3017      2.00000
     63     -17.2858      2.00000
     64     -17.2545      2.00000
     65     -17.2367      2.00000
     66     -17.2208      2.00000
     67     -17.2049      2.00000
     68     -17.1906      2.00000
     69     -17.1879      2.00000
     70     -17.1725      2.00000
     71     -17.1631      2.00000
     72     -17.1531      2.00000
     73     -17.1245      2.00000
     74     -17.1026      2.00000
     75     -17.0950      2.00000
     76     -17.0860      2.00000
     77     -17.0744      2.00000
     78     -17.0597      2.00000
     79     -17.0585      2.00000
     80     -17.0409      2.00000
     81     -17.0318      2.00000
     82     -17.0185      2.00000
     83     -17.0172      2.00000
     84     -17.0044      2.00000
     85     -16.9848      2.00000
     86     -16.9783      2.00000
     87     -16.9748      2.00000
     88     -16.9572      2.00000
     89     -16.9510      2.00000
     90     -16.9374      2.00000
     91     -16.9311      2.00000
     92     -16.9198      2.00000
     93     -16.9105      2.00000
     94     -16.8898      2.00000
     95     -16.8871      2.00000
     96     -16.8759      2.00000
     97     -16.8667      2.00000
     98     -16.8538      2.00000
     99     -16.8501      2.00000
    100     -16.8405      2.00000
    101     -16.8211      2.00000
    102     -16.8148      2.00000
    103     -16.8112      2.00000
    104     -16.7977      2.00000
    105     -16.7853      2.00000
    106     -16.7779      2.00000
    107     -16.7669      2.00000
    108     -16.7648      2.00000
    109     -16.7498      2.00000
    110     -16.7419      2.00000
    111     -16.7380      2.00000
    112     -16.7222      2.00000
    113     -16.7140      2.00000
    114     -16.7056      2.00000
    115     -16.6997      2.00000
    116     -16.6963      2.00000
    117     -16.6852      2.00000
    118     -16.6762      2.00000
    119     -16.6602      2.00000
    120     -16.6377      2.00000
    121     -16.6282      2.00000
    122     -16.6202      2.00000
    123     -16.6028      2.00000
    124     -16.5880      2.00000
    125     -16.5862      2.00000
    126     -16.5803      2.00000
    127     -16.5743      2.00000
    128     -16.5588      2.00000
    129     -16.5490      2.00000
    130     -16.5448      2.00000
    131     -16.5340      2.00000
    132     -16.4941      2.00000
    133     -16.4722      2.00000
    134     -16.4450      2.00000
    135     -16.4346      2.00000
    136     -16.4096      2.00000
    137     -16.3966      2.00000
    138     -16.3681      2.00000
    139     -16.3446      2.00000
    140     -15.7635      2.00000
    141     -15.7013      2.00000
    142     -15.6720      2.00000
    143     -15.6262      2.00000
    144     -15.5545      2.00000
    145     -15.5057      2.00000
    146     -15.4850      2.00000
    147     -15.4627      2.00000
    148     -15.4445      2.00000
    149     -15.4103      2.00000
    150     -15.3819      2.00000
    151     -15.3741      2.00000
    152     -15.3641      2.00000
    153     -15.3515      2.00000
    154     -15.3351      2.00000
    155     -15.3060      2.00000
    156     -15.2961      2.00000
    157     -15.2847      2.00000
    158     -15.2449      2.00000
    159     -15.2271      2.00000
    160     -15.2155      2.00000
    161     -15.2088      2.00000
    162     -15.1947      2.00000
    163     -15.1867      2.00000
    164     -15.1772      2.00000
    165     -15.1736      2.00000
    166     -15.1637      2.00000
    167     -15.1458      2.00000
    168     -15.1362      2.00000
    169     -15.1154      2.00000
    170     -15.0933      2.00000
    171     -15.0751      2.00000
    172     -15.0731      2.00000
    173     -15.0514      2.00000
    174     -15.0429      2.00000
    175     -15.0342      2.00000
    176     -15.0152      2.00000
    177     -15.0055      2.00000
    178     -14.9854      2.00000
    179     -14.9775      2.00000
    180     -14.9586      2.00000
    181     -14.9328      2.00000
    182     -14.9211      2.00000
    183     -14.9158      2.00000
    184     -14.8965      2.00000
    185     -14.8854      2.00000
    186     -14.8679      2.00000
    187     -14.8557      2.00000
    188     -14.8453      2.00000
    189     -14.8253      2.00000
    190     -14.7955      2.00000
    191     -14.7720      2.00000
    192     -14.7695      2.00000
    193     -14.7542      2.00000
    194     -14.7298      2.00000
    195     -14.7133      2.00000
    196     -14.5666      2.00000
    197     -14.5264      2.00000
    198     -14.4588      2.00000
    199      -6.8863      2.00000
    200      -5.4359      2.00000
    201      -5.3180      2.00000
    202      -5.2266      2.00000
    203      -5.0970      2.00000
    204      -5.0723      2.00000
    205      -5.0035      2.00000
    206      -4.9772      2.00000
    207      -4.9601      2.00000
    208      -4.9300      2.00000
    209      -4.8822      2.00000
    210      -4.8016      2.00000
    211      -4.7929      2.00000
    212      -4.7495      2.00000
    213      -4.7019      2.00000
    214      -4.6778      2.00000
    215      -4.6617      2.00000
    216      -4.6037      2.00000
    217      -4.5366      2.00000
    218      -3.7788      2.00000
    219      -3.4339      2.00000
    220      -3.3959      2.00000
    221      -3.2734      2.00000
    222      -3.1968      2.00000
    223      -3.1411      2.00000
    224      -3.1124      2.00000
    225      -3.0986      2.00000
    226      -3.0796      2.00000
    227      -3.0532      2.00000
    228      -3.0144      2.00000
    229      -2.9837      2.00000
    230      -2.9637      2.00000
    231      -2.9576      2.00000
    232      -2.9342      2.00000
    233      -2.9304      2.00000
    234      -2.9045      2.00000
    235      -2.8613      2.00000
    236      -2.8145      2.00000
    237      -2.7897      2.00000
    238      -2.7800      2.00000
    239      -2.7740      2.00000
    240      -2.7585      2.00000
    241      -2.7353      2.00000
    242      -2.7286      2.00000
    243      -2.7214      2.00000
    244      -2.7017      2.00000
    245      -2.6858      2.00000
    246      -2.6707      2.00000
    247      -2.6560      2.00000
    248      -2.6336      2.00000
    249      -2.6281      2.00000
    250      -2.5903      2.00000
    251      -2.5891      2.00000
    252      -2.5757      2.00000
    253      -2.5646      2.00000
    254      -2.5382      2.00000
    255      -2.5144      2.00000
    256      -2.4931      2.00000
    257      -2.4818      2.00000
    258      -2.4506      2.00000
    259      -2.4449      2.00000
    260      -2.4016      2.00000
    261      -2.3826      2.00000
    262      -2.3712      2.00000
    263      -2.3432      2.00000
    264      -2.3349      2.00000
    265      -2.2835      2.00000
    266      -2.2685      2.00000
    267      -2.2440      2.00000
    268      -2.2193      2.00000
    269      -2.1988      2.00000
    270      -2.1905      2.00000
    271      -2.1740      2.00000
    272      -2.1444      2.00000
    273      -2.1185      2.00000
    274      -2.0873      2.00000
    275      -2.0445      2.00000
    276      -1.9648      2.00000
    277      -1.7144      2.00000
    278      -1.6484      2.00000
    279      -1.2042      2.00000
    280      -1.1337      2.00000
    281      -1.0832      2.00000
    282      -1.0669      2.00000
    283      -0.9847      2.00000
    284      -0.9804      2.00000
    285      -0.9534      2.00000
    286      -0.8615      2.00000
    287      -0.8440      2.00000
    288      -0.8298      2.00000
    289      -0.7952      2.00000
    290      -0.7792      2.00000
    291      -0.7541      2.00000
    292      -0.7375      2.00000
    293      -0.7249      2.00000
    294      -0.7074      2.00000
    295      -0.6926      2.00000
    296      -0.6748      2.00000
    297      -0.6570      2.00000
    298      -0.6427      2.00000
    299      -0.6133      2.00000
    300      -0.6081      2.00000
    301      -0.5965      2.00000
    302      -0.5627      2.00000
    303      -0.5505      2.00000
    304      -0.5413      2.00000
    305      -0.5098      2.00000
    306      -0.4908      2.00000
    307      -0.4678      2.00000
    308      -0.4606      2.00000
    309      -0.4402      2.00000
    310      -0.4249      2.00000
    311      -0.3951      2.00000
    312      -0.3714      2.00000
    313      -0.3641      2.00000
    314      -0.3591      2.00000
    315      -0.3461      2.00000
    316      -0.3329      2.00000
    317      -0.3045      2.00000
    318      -0.2998      2.00000
    319      -0.2909      2.00000
    320      -0.2837      2.00000
    321      -0.2594      2.00000
    322      -0.2360      2.00000
    323      -0.2266      2.00000
    324      -0.2236      2.00000
    325      -0.2144      2.00000
    326      -0.1975      2.00000
    327      -0.1761      2.00000
    328      -0.1552      2.00000
    329      -0.1491      2.00000
    330      -0.1299      2.00000
    331      -0.1184      2.00000
    332      -0.1113      2.00000
    333      -0.0740      2.00000
    334      -0.0636      2.00000
    335      -0.0470      2.00000
    336      -0.0081      2.00000
    337       0.0109      2.00000
    338       0.0149      2.00000
    339       0.0403      2.00000
    340       0.0455      2.00000
    341       0.0645      2.00000
    342       0.0865      2.00000
    343       0.0961      2.00000
    344       0.1192      2.00000
    345       0.1559      2.00000
    346       0.1732      2.00000
    347       0.2006      2.00000
    348       0.2198      2.00000
    349       0.2335      2.00000
    350       0.2410      2.00000
    351       0.2574      2.00000
    352       0.2811      2.00000
    353       0.3049      2.00000
    354       0.3341      2.00000
    355       0.3459      2.00000
    356       0.3763      2.00000
    357       0.4136      2.00000
    358       0.4248      2.00000
    359       0.4603      2.00000
    360       0.4740      2.00000
    361       0.4891      2.00000
    362       0.5305      2.00000
    363       0.5499      2.00000
    364       0.5640      2.00000
    365       0.6480      2.00000
    366       0.6799      2.00000
    367       0.6981      2.00000
    368       0.7184      2.00000
    369       0.7227      2.00000
    370       0.7896      2.00000
    371       0.8531      2.00000
    372       0.8831      2.00000
    373       0.9327      2.00000
    374       0.9608      2.00000
    375       0.9884      2.00000
    376       1.0240      2.00000
    377       1.0623      2.00000
    378       1.0827      2.00000
    379       1.1007      2.00000
    380       1.1080      2.00000
    381       1.1241      2.00000
    382       1.1433      2.00000
    383       1.1534      2.00000
    384       1.1632      2.00000
    385       1.2077      2.00000
    386       1.2210      2.00000
    387       1.2311      2.00000
    388       1.2498      2.00000
    389       1.2544      2.00000
    390       1.2599      2.00000
    391       1.2840      2.00000
    392       1.2883      2.00000
    393       1.3012      2.00000
    394       1.3162      2.00000
    395       1.3354      2.00000
    396       1.3523      2.00000
    397       1.3670      2.00000
    398       1.3908      2.00000
    399       1.3991      2.00000
    400       1.4167      2.00000
    401       1.4255      2.00000
    402       1.4410      2.00000
    403       1.4538      2.00000
    404       1.4705      2.00000
    405       1.4759      2.00000
    406       1.4889      2.00000
    407       1.4904      2.00000
    408       1.5103      2.00000
    409       1.5145      2.00000
    410       1.5407      2.00000
    411       1.5547      2.00000
    412       1.5698      2.00000
    413       1.5957      2.00000
    414       1.6022      2.00000
    415       1.6172      2.00000
    416       1.6255      2.00000
    417       1.6409      2.00000
    418       1.6534      2.00000
    419       1.6918      2.00000
    420       1.7057      2.00000
    421       1.7178      2.00000
    422       1.7399      2.00000
    423       1.7657      2.00000
    424       1.7799      2.00000
    425       1.7927      2.00000
    426       1.8123      2.00000
    427       1.8352      2.00000
    428       1.8800      2.00000
    429       1.9323      2.00000
    430       1.9615      2.00000
    431       1.9933      2.00000
    432       2.0437      2.00000
    433       7.2270      0.00000
    434       7.9331      0.00000
    435       7.9843      0.00000
    436       8.0776      0.00000
    437       8.0994      0.00000
    438       8.1750      0.00000
    439       8.2430      0.00000
    440       8.3118      0.00000
    441       8.3746      0.00000
    442       8.4534      0.00000
    443       8.4710      0.00000
    444       8.5115      0.00000
    445       8.5495      0.00000
    446       8.5672      0.00000
    447       8.5924      0.00000
    448       8.6037      0.00000
    449       8.6466      0.00000
    450       8.6892      0.00000
    451       8.7020      0.00000
    452       8.7305      0.00000
    453       8.7611      0.00000
    454       8.7981      0.00000
    455       8.8170      0.00000
    456       8.8318      0.00000
    457       8.8606      0.00000
    458       8.8785      0.00000
    459       8.9060      0.00000
    460       8.9083      0.00000
    461       8.9359      0.00000
    462       8.9766      0.00000
    463       8.9969      0.00000
    464       9.0120      0.00000
    465       9.0224      0.00000
    466       9.0340      0.00000
    467       9.0785      0.00000
    468       9.0928      0.00000
    469       9.1088      0.00000
    470       9.1271      0.00000
    471       9.1489      0.00000
    472       9.1661      0.00000
    473       9.1860      0.00000
    474       9.1883      0.00000
    475       9.2029      0.00000
    476       9.2167      0.00000
    477       9.2247      0.00000
    478       9.2593      0.00000
    479       9.2610      0.00000
    480       9.2702      0.00000
    481       9.2921      0.00000
    482       9.3123      0.00000
    483       9.3183      0.00000
    484       9.3352      0.00000
    485       9.3640      0.00000
    486       9.3707      0.00000
    487       9.3871      0.00000
    488       9.4010      0.00000
    489       9.4060      0.00000
    490       9.4113      0.00000
    491       9.4174      0.00000
    492       9.4408      0.00000
    493       9.4611      0.00000
    494       9.4692      0.00000
    495       9.4902      0.00000
    496       9.5175      0.00000
    497       9.5242      0.00000
    498       9.5408      0.00000
    499       9.5486      0.00000
    500       9.5635      0.00000
    501       9.5736      0.00000
    502       9.5956      0.00000
    503       9.6039      0.00000
    504       9.6114      0.00000
    505       9.6163      0.00000
    506       9.6469      0.00000
    507       9.6523      0.00000
    508       9.6723      0.00000
    509       9.6808      0.00000
    510       9.6893      0.00000
    511       9.6925      0.00000
    512       9.7083      0.00000
    513       9.7204      0.00000
    514       9.7275      0.00000
    515       9.7675      0.00000
    516       9.7790      0.00000
    517       9.8049      0.00000
    518       9.8150      0.00000
    519       9.8262      0.00000
    520       9.8362      0.00000
    521       9.8478      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3369      2.00000
      2     -36.2555      2.00000
      3     -36.2337      2.00000
      4     -36.1598      2.00000
      5     -36.1538      2.00000
      6     -36.1451      2.00000
      7     -36.1261      2.00000
      8     -35.9825      2.00000
      9     -35.9732      2.00000
     10     -35.9081      2.00000
     11     -35.8519      2.00000
     12     -35.8183      2.00000
     13     -35.8047      2.00000
     14     -35.7970      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7102      2.00000
     18     -35.7044      2.00000
     19     -35.6972      2.00000
     20     -35.6885      2.00000
     21     -35.6394      2.00000
     22     -35.5543      2.00000
     23     -35.5494      2.00000
     24     -35.5478      2.00000
     25     -35.5167      2.00000
     26     -35.5012      2.00000
     27     -35.4965      2.00000
     28     -35.4426      2.00000
     29     -35.4385      2.00000
     30     -35.4334      2.00000
     31     -19.1714      2.00000
     32     -18.6656      2.00000
     33     -18.5589      2.00000
     34     -18.4414      2.00000
     35     -18.3747      2.00000
     36     -18.3407      2.00000
     37     -18.3343      2.00000
     38     -18.2551      2.00000
     39     -18.2306      2.00000
     40     -18.1941      2.00000
     41     -18.1266      2.00000
     42     -18.0967      2.00000
     43     -18.0486      2.00000
     44     -18.0294      2.00000
     45     -18.0107      2.00000
     46     -17.9941      2.00000
     47     -17.9785      2.00000
     48     -17.9188      2.00000
     49     -17.8503      2.00000
     50     -17.6258      2.00000
     51     -17.6181      2.00000
     52     -17.5543      2.00000
     53     -17.4878      2.00000
     54     -17.4685      2.00000
     55     -17.4464      2.00000
     56     -17.4365      2.00000
     57     -17.3979      2.00000
     58     -17.3894      2.00000
     59     -17.3487      2.00000
     60     -17.3300      2.00000
     61     -17.3192      2.00000
     62     -17.3088      2.00000
     63     -17.2680      2.00000
     64     -17.2538      2.00000
     65     -17.2460      2.00000
     66     -17.2234      2.00000
     67     -17.2073      2.00000
     68     -17.1987      2.00000
     69     -17.1910      2.00000
     70     -17.1814      2.00000
     71     -17.1692      2.00000
     72     -17.1332      2.00000
     73     -17.1171      2.00000
     74     -17.0988      2.00000
     75     -17.0909      2.00000
     76     -17.0767      2.00000
     77     -17.0715      2.00000
     78     -17.0656      2.00000
     79     -17.0547      2.00000
     80     -17.0480      2.00000
     81     -17.0360      2.00000
     82     -17.0195      2.00000
     83     -17.0084      2.00000
     84     -17.0045      2.00000
     85     -16.9886      2.00000
     86     -16.9805      2.00000
     87     -16.9746      2.00000
     88     -16.9671      2.00000
     89     -16.9524      2.00000
     90     -16.9506      2.00000
     91     -16.9359      2.00000
     92     -16.9247      2.00000
     93     -16.8983      2.00000
     94     -16.8828      2.00000
     95     -16.8794      2.00000
     96     -16.8751      2.00000
     97     -16.8639      2.00000
     98     -16.8544      2.00000
     99     -16.8435      2.00000
    100     -16.8342      2.00000
    101     -16.8248      2.00000
    102     -16.8150      2.00000
    103     -16.8023      2.00000
    104     -16.7990      2.00000
    105     -16.7874      2.00000
    106     -16.7828      2.00000
    107     -16.7769      2.00000
    108     -16.7609      2.00000
    109     -16.7570      2.00000
    110     -16.7493      2.00000
    111     -16.7419      2.00000
    112     -16.7322      2.00000
    113     -16.7107      2.00000
    114     -16.7031      2.00000
    115     -16.7009      2.00000
    116     -16.6969      2.00000
    117     -16.6842      2.00000
    118     -16.6660      2.00000
    119     -16.6588      2.00000
    120     -16.6361      2.00000
    121     -16.6266      2.00000
    122     -16.6201      2.00000
    123     -16.6021      2.00000
    124     -16.5908      2.00000
    125     -16.5828      2.00000
    126     -16.5778      2.00000
    127     -16.5722      2.00000
    128     -16.5577      2.00000
    129     -16.5505      2.00000
    130     -16.5443      2.00000
    131     -16.5318      2.00000
    132     -16.4951      2.00000
    133     -16.4731      2.00000
    134     -16.4477      2.00000
    135     -16.4357      2.00000
    136     -16.4060      2.00000
    137     -16.3964      2.00000
    138     -16.3720      2.00000
    139     -16.3419      2.00000
    140     -15.7470      2.00000
    141     -15.7006      2.00000
    142     -15.6588      2.00000
    143     -15.6357      2.00000
    144     -15.5577      2.00000
    145     -15.5108      2.00000
    146     -15.5044      2.00000
    147     -15.4638      2.00000
    148     -15.4258      2.00000
    149     -15.4091      2.00000
    150     -15.3897      2.00000
    151     -15.3818      2.00000
    152     -15.3688      2.00000
    153     -15.3500      2.00000
    154     -15.3297      2.00000
    155     -15.3187      2.00000
    156     -15.2930      2.00000
    157     -15.2770      2.00000
    158     -15.2463      2.00000
    159     -15.2352      2.00000
    160     -15.2180      2.00000
    161     -15.1990      2.00000
    162     -15.1928      2.00000
    163     -15.1819      2.00000
    164     -15.1792      2.00000
    165     -15.1732      2.00000
    166     -15.1603      2.00000
    167     -15.1516      2.00000
    168     -15.1363      2.00000
    169     -15.1113      2.00000
    170     -15.0991      2.00000
    171     -15.0854      2.00000
    172     -15.0689      2.00000
    173     -15.0522      2.00000
    174     -15.0441      2.00000
    175     -15.0295      2.00000
    176     -15.0070      2.00000
    177     -14.9990      2.00000
    178     -14.9887      2.00000
    179     -14.9749      2.00000
    180     -14.9569      2.00000
    181     -14.9359      2.00000
    182     -14.9240      2.00000
    183     -14.9108      2.00000
    184     -14.8982      2.00000
    185     -14.8922      2.00000
    186     -14.8663      2.00000
    187     -14.8554      2.00000
    188     -14.8416      2.00000
    189     -14.8313      2.00000
    190     -14.7904      2.00000
    191     -14.7705      2.00000
    192     -14.7669      2.00000
    193     -14.7611      2.00000
    194     -14.7295      2.00000
    195     -14.7131      2.00000
    196     -14.5672      2.00000
    197     -14.5262      2.00000
    198     -14.4587      2.00000
    199      -6.8861      2.00000
    200      -5.4127      2.00000
    201      -5.3041      2.00000
    202      -5.2743      2.00000
    203      -5.1042      2.00000
    204      -5.0649      2.00000
    205      -5.0063      2.00000
    206      -4.9629      2.00000
    207      -4.9527      2.00000
    208      -4.9364      2.00000
    209      -4.8842      2.00000
    210      -4.8011      2.00000
    211      -4.7920      2.00000
    212      -4.7481      2.00000
    213      -4.6987      2.00000
    214      -4.6760      2.00000
    215      -4.6645      2.00000
    216      -4.6064      2.00000
    217      -4.5371      2.00000
    218      -3.7040      2.00000
    219      -3.5001      2.00000
    220      -3.3862      2.00000
    221      -3.2713      2.00000
    222      -3.2423      2.00000
    223      -3.1458      2.00000
    224      -3.1296      2.00000
    225      -3.0932      2.00000
    226      -3.0699      2.00000
    227      -3.0437      2.00000
    228      -3.0133      2.00000
    229      -2.9895      2.00000
    230      -2.9759      2.00000
    231      -2.9677      2.00000
    232      -2.9596      2.00000
    233      -2.9119      2.00000
    234      -2.8935      2.00000
    235      -2.8761      2.00000
    236      -2.8074      2.00000
    237      -2.7991      2.00000
    238      -2.7871      2.00000
    239      -2.7552      2.00000
    240      -2.7410      2.00000
    241      -2.7281      2.00000
    242      -2.7213      2.00000
    243      -2.7143      2.00000
    244      -2.7022      2.00000
    245      -2.6955      2.00000
    246      -2.6824      2.00000
    247      -2.6601      2.00000
    248      -2.6475      2.00000
    249      -2.6196      2.00000
    250      -2.6030      2.00000
    251      -2.5918      2.00000
    252      -2.5596      2.00000
    253      -2.5496      2.00000
    254      -2.5450      2.00000
    255      -2.5149      2.00000
    256      -2.4971      2.00000
    257      -2.4768      2.00000
    258      -2.4500      2.00000
    259      -2.4417      2.00000
    260      -2.3948      2.00000
    261      -2.3889      2.00000
    262      -2.3757      2.00000
    263      -2.3389      2.00000
    264      -2.3317      2.00000
    265      -2.2955      2.00000
    266      -2.2714      2.00000
    267      -2.2290      2.00000
    268      -2.2136      2.00000
    269      -2.1996      2.00000
    270      -2.1799      2.00000
    271      -2.1682      2.00000
    272      -2.1390      2.00000
    273      -2.1204      2.00000
    274      -2.0891      2.00000
    275      -2.0444      2.00000
    276      -1.9649      2.00000
    277      -1.6924      2.00000
    278      -1.6480      2.00000
    279      -1.2006      2.00000
    280      -1.1526      2.00000
    281      -1.0889      2.00000
    282      -1.0712      2.00000
    283      -0.9956      2.00000
    284      -0.9592      2.00000
    285      -0.9364      2.00000
    286      -0.8950      2.00000
    287      -0.8526      2.00000
    288      -0.8266      2.00000
    289      -0.7956      2.00000
    290      -0.7801      2.00000
    291      -0.7492      2.00000
    292      -0.7288      2.00000
    293      -0.7242      2.00000
    294      -0.7149      2.00000
    295      -0.6845      2.00000
    296      -0.6656      2.00000
    297      -0.6517      2.00000
    298      -0.6438      2.00000
    299      -0.6284      2.00000
    300      -0.6151      2.00000
    301      -0.5883      2.00000
    302      -0.5634      2.00000
    303      -0.5412      2.00000
    304      -0.5356      2.00000
    305      -0.5336      2.00000
    306      -0.4906      2.00000
    307      -0.4771      2.00000
    308      -0.4591      2.00000
    309      -0.4471      2.00000
    310      -0.4262      2.00000
    311      -0.3926      2.00000
    312      -0.3891      2.00000
    313      -0.3727      2.00000
    314      -0.3570      2.00000
    315      -0.3394      2.00000
    316      -0.3205      2.00000
    317      -0.3105      2.00000
    318      -0.2963      2.00000
    319      -0.2868      2.00000
    320      -0.2688      2.00000
    321      -0.2631      2.00000
    322      -0.2378      2.00000
    323      -0.2324      2.00000
    324      -0.2241      2.00000
    325      -0.2080      2.00000
    326      -0.2026      2.00000
    327      -0.1720      2.00000
    328      -0.1560      2.00000
    329      -0.1444      2.00000
    330      -0.1331      2.00000
    331      -0.1136      2.00000
    332      -0.1001      2.00000
    333      -0.0734      2.00000
    334      -0.0620      2.00000
    335      -0.0306      2.00000
    336      -0.0107      2.00000
    337      -0.0026      2.00000
    338       0.0132      2.00000
    339       0.0349      2.00000
    340       0.0494      2.00000
    341       0.0657      2.00000
    342       0.0742      2.00000
    343       0.0864      2.00000
    344       0.1373      2.00000
    345       0.1631      2.00000
    346       0.1684      2.00000
    347       0.1942      2.00000
    348       0.2141      2.00000
    349       0.2283      2.00000
    350       0.2513      2.00000
    351       0.2554      2.00000
    352       0.2818      2.00000
    353       0.3077      2.00000
    354       0.3339      2.00000
    355       0.3404      2.00000
    356       0.3855      2.00000
    357       0.4057      2.00000
    358       0.4276      2.00000
    359       0.4512      2.00000
    360       0.4805      2.00000
    361       0.4883      2.00000
    362       0.5183      2.00000
    363       0.5508      2.00000
    364       0.5649      2.00000
    365       0.6442      2.00000
    366       0.6799      2.00000
    367       0.6957      2.00000
    368       0.7205      2.00000
    369       0.7266      2.00000
    370       0.7885      2.00000
    371       0.8738      2.00000
    372       0.9092      2.00000
    373       0.9401      2.00000
    374       0.9591      2.00000
    375       1.0030      2.00000
    376       1.0246      2.00000
    377       1.0566      2.00000
    378       1.0775      2.00000
    379       1.0911      2.00000
    380       1.1019      2.00000
    381       1.1111      2.00000
    382       1.1388      2.00000
    383       1.1645      2.00000
    384       1.1843      2.00000
    385       1.1923      2.00000
    386       1.2062      2.00000
    387       1.2376      2.00000
    388       1.2410      2.00000
    389       1.2547      2.00000
    390       1.2595      2.00000
    391       1.2741      2.00000
    392       1.2925      2.00000
    393       1.3085      2.00000
    394       1.3313      2.00000
    395       1.3464      2.00000
    396       1.3485      2.00000
    397       1.3673      2.00000
    398       1.3828      2.00000
    399       1.4056      2.00000
    400       1.4184      2.00000
    401       1.4306      2.00000
    402       1.4397      2.00000
    403       1.4450      2.00000
    404       1.4601      2.00000
    405       1.4689      2.00000
    406       1.4869      2.00000
    407       1.4950      2.00000
    408       1.5011      2.00000
    409       1.5167      2.00000
    410       1.5253      2.00000
    411       1.5563      2.00000
    412       1.5773      2.00000
    413       1.5897      2.00000
    414       1.6102      2.00000
    415       1.6166      2.00000
    416       1.6213      2.00000
    417       1.6385      2.00000
    418       1.6697      2.00000
    419       1.6881      2.00000
    420       1.7097      2.00000
    421       1.7233      2.00000
    422       1.7409      2.00000
    423       1.7568      2.00000
    424       1.7841      2.00000
    425       1.8008      2.00000
    426       1.8126      2.00000
    427       1.8336      2.00000
    428       1.8796      2.00000
    429       1.9309      2.00000
    430       1.9625      2.00000
    431       1.9938      2.00000
    432       2.0423      2.00000
    433       7.2373      0.00000
    434       7.8723      0.00000
    435       8.0011      0.00000
    436       8.0884      0.00000
    437       8.1163      0.00000
    438       8.1365      0.00000
    439       8.2817      0.00000
    440       8.3078      0.00000
    441       8.3777      0.00000
    442       8.4570      0.00000
    443       8.4630      0.00000
    444       8.4959      0.00000
    445       8.5182      0.00000
    446       8.5719      0.00000
    447       8.6196      0.00000
    448       8.6234      0.00000
    449       8.6615      0.00000
    450       8.6869      0.00000
    451       8.7378      0.00000
    452       8.7479      0.00000
    453       8.7611      0.00000
    454       8.7888      0.00000
    455       8.8184      0.00000
    456       8.8383      0.00000
    457       8.8725      0.00000
    458       8.8876      0.00000
    459       8.9120      0.00000
    460       8.9262      0.00000
    461       8.9349      0.00000
    462       8.9610      0.00000
    463       8.9738      0.00000
    464       9.0148      0.00000
    465       9.0218      0.00000
    466       9.0335      0.00000
    467       9.0591      0.00000
    468       9.0925      0.00000
    469       9.1006      0.00000
    470       9.1312      0.00000
    471       9.1401      0.00000
    472       9.1503      0.00000
    473       9.1635      0.00000
    474       9.1824      0.00000
    475       9.1924      0.00000
    476       9.2093      0.00000
    477       9.2233      0.00000
    478       9.2355      0.00000
    479       9.2653      0.00000
    480       9.2767      0.00000
    481       9.2984      0.00000
    482       9.3097      0.00000
    483       9.3260      0.00000
    484       9.3439      0.00000
    485       9.3501      0.00000
    486       9.3578      0.00000
    487       9.3714      0.00000
    488       9.3807      0.00000
    489       9.4038      0.00000
    490       9.4208      0.00000
    491       9.4331      0.00000
    492       9.4424      0.00000
    493       9.4606      0.00000
    494       9.4849      0.00000
    495       9.5054      0.00000
    496       9.5224      0.00000
    497       9.5282      0.00000
    498       9.5378      0.00000
    499       9.5453      0.00000
    500       9.5572      0.00000
    501       9.5761      0.00000
    502       9.5889      0.00000
    503       9.5986      0.00000
    504       9.6081      0.00000
    505       9.6231      0.00000
    506       9.6355      0.00000
    507       9.6508      0.00000
    508       9.6629      0.00000
    509       9.6751      0.00000
    510       9.6883      0.00000
    511       9.6920      0.00000
    512       9.7181      0.00000
    513       9.7307      0.00000
    514       9.7432      0.00000
    515       9.7465      0.00000
    516       9.7673      0.00000
    517       9.8117      0.00000
    518       9.8194      0.00000
    519       9.8328      0.00000
    520       9.8427      0.00000
    521       9.8601      0.00000
    522       9.8707      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3369      2.00000
      2     -36.2555      2.00000
      3     -36.2337      2.00000
      4     -36.1598      2.00000
      5     -36.1539      2.00000
      6     -36.1451      2.00000
      7     -36.1261      2.00000
      8     -35.9825      2.00000
      9     -35.9732      2.00000
     10     -35.9081      2.00000
     11     -35.8519      2.00000
     12     -35.8183      2.00000
     13     -35.8047      2.00000
     14     -35.7971      2.00000
     15     -35.7646      2.00000
     16     -35.7327      2.00000
     17     -35.7102      2.00000
     18     -35.7044      2.00000
     19     -35.6972      2.00000
     20     -35.6885      2.00000
     21     -35.6394      2.00000
     22     -35.5543      2.00000
     23     -35.5494      2.00000
     24     -35.5478      2.00000
     25     -35.5167      2.00000
     26     -35.5012      2.00000
     27     -35.4965      2.00000
     28     -35.4426      2.00000
     29     -35.4385      2.00000
     30     -35.4334      2.00000
     31     -19.1686      2.00000
     32     -18.6579      2.00000
     33     -18.5678      2.00000
     34     -18.4446      2.00000
     35     -18.3905      2.00000
     36     -18.3447      2.00000
     37     -18.2997      2.00000
     38     -18.2772      2.00000
     39     -18.2167      2.00000
     40     -18.2070      2.00000
     41     -18.1297      2.00000
     42     -18.0952      2.00000
     43     -18.0372      2.00000
     44     -18.0324      2.00000
     45     -18.0161      2.00000
     46     -18.0029      2.00000
     47     -17.9797      2.00000
     48     -17.9137      2.00000
     49     -17.8506      2.00000
     50     -17.6515      2.00000
     51     -17.5871      2.00000
     52     -17.5133      2.00000
     53     -17.4850      2.00000
     54     -17.4801      2.00000
     55     -17.4562      2.00000
     56     -17.4478      2.00000
     57     -17.3940      2.00000
     58     -17.3758      2.00000
     59     -17.3507      2.00000
     60     -17.3315      2.00000
     61     -17.3252      2.00000
     62     -17.3086      2.00000
     63     -17.2905      2.00000
     64     -17.2505      2.00000
     65     -17.2307      2.00000
     66     -17.2161      2.00000
     67     -17.2054      2.00000
     68     -17.1979      2.00000
     69     -17.1874      2.00000
     70     -17.1730      2.00000
     71     -17.1668      2.00000
     72     -17.1545      2.00000
     73     -17.1294      2.00000
     74     -17.1191      2.00000
     75     -17.1005      2.00000
     76     -17.0891      2.00000
     77     -17.0688      2.00000
     78     -17.0571      2.00000
     79     -17.0514      2.00000
     80     -17.0376      2.00000
     81     -17.0281      2.00000
     82     -17.0175      2.00000
     83     -17.0102      2.00000
     84     -16.9908      2.00000
     85     -16.9863      2.00000
     86     -16.9753      2.00000
     87     -16.9710      2.00000
     88     -16.9664      2.00000
     89     -16.9470      2.00000
     90     -16.9465      2.00000
     91     -16.9352      2.00000
     92     -16.9206      2.00000
     93     -16.9132      2.00000
     94     -16.9046      2.00000
     95     -16.8855      2.00000
     96     -16.8742      2.00000
     97     -16.8656      2.00000
     98     -16.8529      2.00000
     99     -16.8429      2.00000
    100     -16.8328      2.00000
    101     -16.8301      2.00000
    102     -16.8115      2.00000
    103     -16.8080      2.00000
    104     -16.7952      2.00000
    105     -16.7840      2.00000
    106     -16.7770      2.00000
    107     -16.7728      2.00000
    108     -16.7667      2.00000
    109     -16.7490      2.00000
    110     -16.7461      2.00000
    111     -16.7360      2.00000
    112     -16.7317      2.00000
    113     -16.7136      2.00000
    114     -16.7055      2.00000
    115     -16.7024      2.00000
    116     -16.6918      2.00000
    117     -16.6780      2.00000
    118     -16.6729      2.00000
    119     -16.6607      2.00000
    120     -16.6415      2.00000
    121     -16.6249      2.00000
    122     -16.6212      2.00000
    123     -16.6028      2.00000
    124     -16.5915      2.00000
    125     -16.5884      2.00000
    126     -16.5790      2.00000
    127     -16.5712      2.00000
    128     -16.5579      2.00000
    129     -16.5477      2.00000
    130     -16.5461      2.00000
    131     -16.5329      2.00000
    132     -16.4937      2.00000
    133     -16.4726      2.00000
    134     -16.4443      2.00000
    135     -16.4351      2.00000
    136     -16.4056      2.00000
    137     -16.3988      2.00000
    138     -16.3708      2.00000
    139     -16.3426      2.00000
    140     -15.7641      2.00000
    141     -15.6926      2.00000
    142     -15.6615      2.00000
    143     -15.6150      2.00000
    144     -15.5613      2.00000
    145     -15.5027      2.00000
    146     -15.4958      2.00000
    147     -15.4617      2.00000
    148     -15.4506      2.00000
    149     -15.4110      2.00000
    150     -15.3947      2.00000
    151     -15.3871      2.00000
    152     -15.3481      2.00000
    153     -15.3383      2.00000
    154     -15.3278      2.00000
    155     -15.3182      2.00000
    156     -15.3036      2.00000
    157     -15.2793      2.00000
    158     -15.2447      2.00000
    159     -15.2294      2.00000
    160     -15.2138      2.00000
    161     -15.2108      2.00000
    162     -15.1961      2.00000
    163     -15.1887      2.00000
    164     -15.1731      2.00000
    165     -15.1720      2.00000
    166     -15.1644      2.00000
    167     -15.1534      2.00000
    168     -15.1320      2.00000
    169     -15.1057      2.00000
    170     -15.0944      2.00000
    171     -15.0841      2.00000
    172     -15.0763      2.00000
    173     -15.0483      2.00000
    174     -15.0457      2.00000
    175     -15.0351      2.00000
    176     -15.0081      2.00000
    177     -15.0000      2.00000
    178     -14.9877      2.00000
    179     -14.9772      2.00000
    180     -14.9564      2.00000
    181     -14.9369      2.00000
    182     -14.9218      2.00000
    183     -14.9121      2.00000
    184     -14.8939      2.00000
    185     -14.8881      2.00000
    186     -14.8680      2.00000
    187     -14.8564      2.00000
    188     -14.8429      2.00000
    189     -14.8273      2.00000
    190     -14.7945      2.00000
    191     -14.7774      2.00000
    192     -14.7675      2.00000
    193     -14.7595      2.00000
    194     -14.7294      2.00000
    195     -14.7143      2.00000
    196     -14.5669      2.00000
    197     -14.5259      2.00000
    198     -14.4591      2.00000
    199      -6.8857      2.00000
    200      -5.4208      2.00000
    201      -5.3342      2.00000
    202      -5.2248      2.00000
    203      -5.1007      2.00000
    204      -5.0696      2.00000
    205      -4.9949      2.00000
    206      -4.9716      2.00000
    207      -4.9642      2.00000
    208      -4.9329      2.00000
    209      -4.8822      2.00000
    210      -4.7999      2.00000
    211      -4.7894      2.00000
    212      -4.7535      2.00000
    213      -4.7056      2.00000
    214      -4.6769      2.00000
    215      -4.6601      2.00000
    216      -4.6020      2.00000
    217      -4.5372      2.00000
    218      -3.6849      2.00000
    219      -3.4925      2.00000
    220      -3.3816      2.00000
    221      -3.2552      2.00000
    222      -3.2392      2.00000
    223      -3.1361      2.00000
    224      -3.1168      2.00000
    225      -3.0877      2.00000
    226      -3.0717      2.00000
    227      -3.0485      2.00000
    228      -3.0137      2.00000
    229      -2.9919      2.00000
    230      -2.9753      2.00000
    231      -2.9614      2.00000
    232      -2.9470      2.00000
    233      -2.9231      2.00000
    234      -2.8964      2.00000
    235      -2.8725      2.00000
    236      -2.8454      2.00000
    237      -2.8031      2.00000
    238      -2.7871      2.00000
    239      -2.7662      2.00000
    240      -2.7429      2.00000
    241      -2.7405      2.00000
    242      -2.7358      2.00000
    243      -2.7210      2.00000
    244      -2.7078      2.00000
    245      -2.6881      2.00000
    246      -2.6672      2.00000
    247      -2.6589      2.00000
    248      -2.6301      2.00000
    249      -2.6251      2.00000
    250      -2.5973      2.00000
    251      -2.5884      2.00000
    252      -2.5604      2.00000
    253      -2.5598      2.00000
    254      -2.5517      2.00000
    255      -2.5129      2.00000
    256      -2.4977      2.00000
    257      -2.4754      2.00000
    258      -2.4419      2.00000
    259      -2.4178      2.00000
    260      -2.4083      2.00000
    261      -2.3952      2.00000
    262      -2.3818      2.00000
    263      -2.3454      2.00000
    264      -2.3329      2.00000
    265      -2.2977      2.00000
    266      -2.2745      2.00000
    267      -2.2614      2.00000
    268      -2.2252      2.00000
    269      -2.2064      2.00000
    270      -2.1831      2.00000
    271      -2.1755      2.00000
    272      -2.1442      2.00000
    273      -2.1186      2.00000
    274      -2.0843      2.00000
    275      -2.0321      2.00000
    276      -1.9674      2.00000
    277      -1.7273      2.00000
    278      -1.6497      2.00000
    279      -1.2166      2.00000
    280      -1.1324      2.00000
    281      -1.0558      2.00000
    282      -1.0472      2.00000
    283      -1.0045      2.00000
    284      -0.9686      2.00000
    285      -0.9501      2.00000
    286      -0.8698      2.00000
    287      -0.8578      2.00000
    288      -0.8092      2.00000
    289      -0.8014      2.00000
    290      -0.7808      2.00000
    291      -0.7629      2.00000
    292      -0.7416      2.00000
    293      -0.7173      2.00000
    294      -0.7037      2.00000
    295      -0.6980      2.00000
    296      -0.6799      2.00000
    297      -0.6665      2.00000
    298      -0.6357      2.00000
    299      -0.6253      2.00000
    300      -0.6191      2.00000
    301      -0.6083      2.00000
    302      -0.5582      2.00000
    303      -0.5471      2.00000
    304      -0.5361      2.00000
    305      -0.5217      2.00000
    306      -0.4915      2.00000
    307      -0.4624      2.00000
    308      -0.4494      2.00000
    309      -0.4363      2.00000
    310      -0.4261      2.00000
    311      -0.3846      2.00000
    312      -0.3748      2.00000
    313      -0.3666      2.00000
    314      -0.3481      2.00000
    315      -0.3413      2.00000
    316      -0.3139      2.00000
    317      -0.3078      2.00000
    318      -0.2993      2.00000
    319      -0.2863      2.00000
    320      -0.2785      2.00000
    321      -0.2666      2.00000
    322      -0.2348      2.00000
    323      -0.2267      2.00000
    324      -0.2151      2.00000
    325      -0.2081      2.00000
    326      -0.1979      2.00000
    327      -0.1791      2.00000
    328      -0.1617      2.00000
    329      -0.1395      2.00000
    330      -0.1290      2.00000
    331      -0.1171      2.00000
    332      -0.1159      2.00000
    333      -0.0867      2.00000
    334      -0.0647      2.00000
    335      -0.0432      2.00000
    336      -0.0080      2.00000
    337       0.0045      2.00000
    338       0.0166      2.00000
    339       0.0469      2.00000
    340       0.0515      2.00000
    341       0.0697      2.00000
    342       0.0873      2.00000
    343       0.0980      2.00000
    344       0.1280      2.00000
    345       0.1541      2.00000
    346       0.1783      2.00000
    347       0.2028      2.00000
    348       0.2160      2.00000
    349       0.2207      2.00000
    350       0.2460      2.00000
    351       0.2564      2.00000
    352       0.2819      2.00000
    353       0.3052      2.00000
    354       0.3367      2.00000
    355       0.3480      2.00000
    356       0.3829      2.00000
    357       0.4095      2.00000
    358       0.4188      2.00000
    359       0.4493      2.00000
    360       0.4774      2.00000
    361       0.4954      2.00000
    362       0.5264      2.00000
    363       0.5489      2.00000
    364       0.5597      2.00000
    365       0.6457      2.00000
    366       0.6765      2.00000
    367       0.6926      2.00000
    368       0.7083      2.00000
    369       0.7225      2.00000
    370       0.8588      2.00000
    371       0.8734      2.00000
    372       0.9027      2.00000
    373       0.9386      2.00000
    374       0.9773      2.00000
    375       0.9965      2.00000
    376       1.0102      2.00000
    377       1.0494      2.00000
    378       1.0629      2.00000
    379       1.0731      2.00000
    380       1.1021      2.00000
    381       1.1135      2.00000
    382       1.1164      2.00000
    383       1.1710      2.00000
    384       1.1711      2.00000
    385       1.2081      2.00000
    386       1.2208      2.00000
    387       1.2269      2.00000
    388       1.2434      2.00000
    389       1.2482      2.00000
    390       1.2637      2.00000
    391       1.2759      2.00000
    392       1.2849      2.00000
    393       1.3063      2.00000
    394       1.3342      2.00000
    395       1.3445      2.00000
    396       1.3526      2.00000
    397       1.3706      2.00000
    398       1.3909      2.00000
    399       1.4053      2.00000
    400       1.4093      2.00000
    401       1.4174      2.00000
    402       1.4304      2.00000
    403       1.4369      2.00000
    404       1.4597      2.00000
    405       1.4762      2.00000
    406       1.4818      2.00000
    407       1.5019      2.00000
    408       1.5080      2.00000
    409       1.5247      2.00000
    410       1.5429      2.00000
    411       1.5557      2.00000
    412       1.5707      2.00000
    413       1.5997      2.00000
    414       1.6052      2.00000
    415       1.6154      2.00000
    416       1.6186      2.00000
    417       1.6501      2.00000
    418       1.6571      2.00000
    419       1.6914      2.00000
    420       1.7075      2.00000
    421       1.7169      2.00000
    422       1.7349      2.00000
    423       1.7635      2.00000
    424       1.7799      2.00000
    425       1.7996      2.00000
    426       1.8118      2.00000
    427       1.8366      2.00000
    428       1.8785      2.00000
    429       1.9327      2.00000
    430       1.9646      2.00000
    431       1.9924      2.00000
    432       2.0418      2.00000
    433       7.1767      0.00000
    434       7.9492      0.00000
    435       7.9632      0.00000
    436       8.0723      0.00000
    437       8.0986      0.00000
    438       8.1433      0.00000
    439       8.2907      0.00000
    440       8.3125      0.00000
    441       8.3905      0.00000
    442       8.4670      0.00000
    443       8.4903      0.00000
    444       8.5132      0.00000
    445       8.5520      0.00000
    446       8.5808      0.00000
    447       8.5983      0.00000
    448       8.6145      0.00000
    449       8.6522      0.00000
    450       8.6748      0.00000
    451       8.6837      0.00000
    452       8.7263      0.00000
    453       8.7447      0.00000
    454       8.8008      0.00000
    455       8.8222      0.00000
    456       8.8360      0.00000
    457       8.8600      0.00000
    458       8.8779      0.00000
    459       8.8993      0.00000
    460       8.9380      0.00000
    461       8.9613      0.00000
    462       8.9776      0.00000
    463       9.0036      0.00000
    464       9.0081      0.00000
    465       9.0192      0.00000
    466       9.0463      0.00000
    467       9.0543      0.00000
    468       9.0932      0.00000
    469       9.1006      0.00000
    470       9.1165      0.00000
    471       9.1391      0.00000
    472       9.1606      0.00000
    473       9.1827      0.00000
    474       9.1958      0.00000
    475       9.2139      0.00000
    476       9.2218      0.00000
    477       9.2262      0.00000
    478       9.2409      0.00000
    479       9.2491      0.00000
    480       9.2684      0.00000
    481       9.2808      0.00000
    482       9.2958      0.00000
    483       9.3269      0.00000
    484       9.3389      0.00000
    485       9.3534      0.00000
    486       9.3623      0.00000
    487       9.3659      0.00000
    488       9.3875      0.00000
    489       9.3973      0.00000
    490       9.4186      0.00000
    491       9.4197      0.00000
    492       9.4323      0.00000
    493       9.4708      0.00000
    494       9.4735      0.00000
    495       9.4985      0.00000
    496       9.5148      0.00000
    497       9.5322      0.00000
    498       9.5441      0.00000
    499       9.5625      0.00000
    500       9.5649      0.00000
    501       9.5785      0.00000
    502       9.5818      0.00000
    503       9.6020      0.00000
    504       9.6152      0.00000
    505       9.6256      0.00000
    506       9.6393      0.00000
    507       9.6586      0.00000
    508       9.6717      0.00000
    509       9.6922      0.00000
    510       9.7024      0.00000
    511       9.7059      0.00000
    512       9.7149      0.00000
    513       9.7263      0.00000
    514       9.7554      0.00000
    515       9.7635      0.00000
    516       9.7844      0.00000
    517       9.7995      0.00000
    518       9.8136      0.00000
    519       9.8298      0.00000
    520       9.8418      0.00000
    521       9.8593      0.00000
    522       9.8742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16934.55918-16779.05685-15842.26291    36.90256   -12.95010   -52.11804
  Hartree  5568.06332  5639.74053  6093.96561    17.19848     3.19521   -23.19212
  E(xc)   -4053.79232 -4053.17283 -4048.88621     0.17498    -0.23350    -0.12075
  Local   -1911.71418 -2117.96583 -3452.17957   -45.89766    -1.35435    68.49885
  n-local -2183.60007 -2182.93442 -2199.82389     1.25520     0.99579    -0.45951
  augment  1164.25627  1162.90328  1165.32961    -0.71095     0.56847     0.51780
  Kinetic 15138.63734 15115.10218 15070.71484   -13.48402     8.93075     6.54586
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80534   -51.48046   -49.23903    -4.56141    -0.84773    -0.32789
  in kB     -47.72542   -50.34135   -48.14952    -4.46048    -0.82897    -0.32064
  external pressure =      -48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.371E+01 0.982E+02   -.113E+03 0.588E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   -.126E-03 -.305E-03 -.459E-03
   0.989E+02 -.391E+00 0.104E+03   -.119E+03 0.785E+01 -.131E+03   0.205E+02 -.746E+01 0.264E+02   0.224E-03 0.387E-04 0.464E-03
   0.105E+03 0.498E+01 0.890E+02   -.123E+03 0.511E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.570E-03 0.116E-03 -.488E-03
   -.889E+02 0.327E+01 -.958E+02   0.105E+03 -.146E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.285E-03 -.189E-03 0.811E-04
   -.109E+03 0.304E+00 -.104E+03   0.128E+03 -.950E+01 0.132E+03   -.188E+02 0.919E+01 -.275E+02   -.151E-03 -.414E-03 -.149E-03
   -.890E+02 -.179E+01 -.103E+03   0.106E+03 -.874E+01 0.130E+03   -.167E+02 0.105E+02 -.276E+02   0.866E-04 -.410E-03 -.476E-03
   -.501E+02 0.789E+02 0.981E+02   0.509E+02 -.988E+02 -.125E+03   -.847E+00 0.199E+02 0.266E+02   0.273E-03 0.134E-03 -.511E-03
   -.578E+02 0.792E+02 0.104E+03   0.620E+02 -.100E+03 -.131E+03   -.423E+01 0.208E+02 0.268E+02   0.177E-03 0.752E-04 0.530E-03
   -.589E+02 0.896E+02 0.850E+02   0.592E+02 -.110E+03 -.110E+03   -.324E+00 0.203E+02 0.250E+02   -.795E-03 0.644E-03 -.670E-03
   0.418E+02 -.729E+02 -.929E+02   -.403E+02 0.925E+02 0.119E+03   -.148E+01 -.196E+02 -.264E+02   -.542E-03 0.258E-04 -.563E-04
   0.663E+02 -.855E+02 -.104E+03   -.687E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   0.526E-03 -.255E-03 -.150E-04
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.596E+00 -.197E+02 -.274E+02   0.952E-04 0.136E-03 -.515E-03
   -.419E+02 -.821E+02 0.989E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.999E+01 0.269E+02   -.265E-03 0.661E-04 -.527E-03
   -.388E+02 -.833E+02 0.101E+03   0.560E+02 0.929E+02 -.128E+03   -.172E+02 -.963E+01 0.275E+02   -.567E-04 -.856E-03 0.245E-03
   -.446E+02 -.903E+02 0.100E+03   0.618E+02 0.996E+02 -.126E+03   -.172E+02 -.937E+01 0.259E+02   -.462E-03 -.151E-02 -.703E-03
   0.390E+02 0.709E+02 -.106E+03   -.559E+02 -.785E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.255E-03 -.434E-03 0.411E-03
   0.518E+02 0.752E+02 -.988E+02   -.694E+02 -.839E+02 0.127E+03   0.176E+02 0.872E+01 -.278E+02   0.570E-04 0.432E-03 -.157E-03
   0.413E+02 0.768E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.898E+01 -.278E+02   -.233E-03 0.464E-03 -.314E-03
   -.913E+02 -.504E+01 0.100E+03   0.109E+03 -.406E+01 -.127E+03   -.174E+02 0.909E+01 0.273E+02   -.406E-03 -.436E-03 -.825E-03
   -.973E+02 -.211E+01 0.102E+03   0.114E+03 -.780E+01 -.131E+03   -.163E+02 0.991E+01 0.287E+02   0.536E-03 0.753E-04 0.194E-02
   -.925E+02 -.144E+01 0.100E+03   0.110E+03 -.818E+01 -.127E+03   -.171E+02 0.962E+01 0.264E+02   -.339E-03 -.436E-03 -.660E-03
   0.852E+02 -.147E+00 -.104E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.119E-03 -.312E-03 -.578E-03
   0.865E+02 -.490E+01 -.874E+02   -.101E+03 0.161E+02 0.115E+03   0.146E+02 -.112E+02 -.273E+02   0.982E-04 -.469E-03 0.191E-02
   0.849E+02 0.481E+01 -.104E+03   -.101E+03 0.531E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.228E-03 -.411E-03 -.454E-03
   0.523E+02 -.788E+02 0.998E+02   -.526E+02 0.989E+02 -.127E+03   0.331E+00 -.201E+02 0.272E+02   0.282E-03 -.124E-03 -.627E-03
   0.587E+02 -.771E+02 0.102E+03   -.582E+02 0.966E+02 -.131E+03   -.496E+00 -.194E+02 0.283E+02   -.732E-04 0.361E-03 0.156E-02
   0.501E+02 -.790E+02 0.101E+03   -.502E+02 0.986E+02 -.127E+03   0.215E-01 -.196E+02 0.266E+02   0.336E-03 -.147E-03 -.638E-03
   -.441E+02 0.750E+02 -.103E+03   0.427E+02 -.943E+02 0.130E+03   0.137E+01 0.193E+02 -.272E+02   0.526E-04 -.661E-04 -.513E-03
   -.443E+02 0.803E+02 -.824E+02   0.409E+02 -.995E+02 0.108E+03   0.335E+01 0.191E+02 -.259E+02   0.529E-04 -.864E-04 0.186E-02
   -.479E+02 0.755E+02 -.103E+03   0.471E+02 -.953E+02 0.131E+03   0.815E+00 0.198E+02 -.282E+02   -.472E-04 0.228E-03 -.343E-03
   0.414E+02 0.839E+02 0.100E+03   -.582E+02 -.957E+02 -.127E+03   0.167E+02 0.119E+02 0.269E+02   -.279E-03 -.351E-04 -.714E-03
   0.498E+02 0.719E+02 0.103E+03   -.663E+02 -.832E+02 -.129E+03   0.165E+02 0.113E+02 0.257E+02   -.572E-03 -.441E-02 0.256E-02
   0.455E+02 0.812E+02 0.967E+02   -.627E+02 -.913E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.749E-04 0.303E-03 -.540E-03
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.848E+02 0.129E+03   -.176E+02 -.908E+01 -.270E+02   -.104E-03 0.338E-03 -.578E-03
   -.500E+02 -.700E+02 -.975E+02   0.678E+02 0.788E+02 0.123E+03   -.177E+02 -.883E+01 -.253E+02   -.202E-03 -.117E-02 0.137E-02
   -.417E+02 -.812E+02 -.101E+03   0.594E+02 0.913E+02 0.129E+03   -.177E+02 -.101E+02 -.279E+02   -.333E-03 0.574E-03 -.846E-03
   -.654E+02 -.239E+02 -.366E+01   0.912E+02 0.430E+02 0.400E+01   -.258E+02 -.191E+02 -.332E+00   -.678E-04 0.146E-03 -.613E-03
   -.748E+02 -.245E+02 -.303E+01   0.101E+03 0.440E+02 0.423E+01   -.259E+02 -.195E+02 -.119E+01   0.420E-04 -.265E-03 0.189E-02
   -.656E+02 -.246E+02 -.215E+01   0.916E+02 0.435E+02 0.261E+01   -.260E+02 -.188E+02 -.465E+00   -.741E-03 0.410E-04 -.638E-03
   0.627E+02 0.250E+02 0.246E+01   -.886E+02 -.439E+02 -.279E+01   0.259E+02 0.189E+02 0.329E+00   -.395E-03 0.948E-05 -.463E-03
   0.748E+02 0.228E+02 0.502E+01   -.990E+02 -.439E+02 -.559E+01   0.242E+02 0.210E+02 0.570E+00   0.497E-03 -.477E-03 0.102E-02
   0.638E+02 0.231E+02 -.317E+00   -.895E+02 -.423E+02 0.371E+00   0.257E+02 0.192E+02 -.541E-01   -.161E-03 0.151E-03 -.735E-03
   0.524E+02 -.411E+02 -.365E+01   -.819E+02 0.539E+02 0.377E+01   0.295E+02 -.128E+02 -.116E+00   -.822E-04 -.148E-03 -.729E-03
   0.539E+02 -.327E+02 -.176E+01   -.834E+02 0.462E+02 0.158E+01   0.295E+02 -.134E+02 0.185E+00   -.323E-03 -.208E-03 0.163E-02
   0.513E+02 -.470E+02 0.684E+00   -.806E+02 0.601E+02 -.154E+00   0.293E+02 -.131E+02 -.538E+00   0.330E-03 -.851E-03 -.980E-03
   -.519E+02 0.475E+02 0.165E+01   0.810E+02 -.602E+02 -.218E+01   -.291E+02 0.127E+02 0.529E+00   0.139E-04 -.392E-03 -.407E-03
   -.586E+02 0.179E+02 0.702E+01   0.894E+02 -.281E+02 -.754E+01   -.308E+02 0.102E+02 0.527E+00   -.792E-03 -.200E-02 0.146E-02
   -.524E+02 0.428E+02 -.265E+00   0.819E+02 -.556E+02 0.162E+00   -.295E+02 0.127E+02 0.109E+00   -.547E-04 0.351E-04 -.539E-03
   0.110E+02 0.664E+02 0.106E+01   -.728E+01 -.983E+02 -.130E+01   -.374E+01 0.318E+02 0.249E+00   0.497E-05 -.117E-03 -.672E-03
   0.146E+01 0.677E+02 0.812E+01   0.339E+01 -.995E+02 -.843E+01   -.483E+01 0.318E+02 0.296E+00   0.108E-02 0.156E-03 0.105E-02
   0.101E+02 0.698E+02 0.195E+01   -.644E+01 -.102E+03 -.196E+01   -.364E+01 0.318E+02 0.937E-02   0.416E-03 0.401E-03 -.803E-03
   -.867E+01 -.703E+02 -.826E+01   0.517E+01 0.102E+03 0.903E+01   0.350E+01 -.320E+02 -.769E+00   0.163E-04 0.954E-04 -.460E-03
   0.601E+01 -.626E+02 -.311E+00   -.126E+02 0.941E+02 0.307E+00   0.661E+01 -.315E+02 0.876E-02   0.829E-03 0.200E-03 0.117E-02
   -.105E+02 -.662E+02 -.380E+01   0.670E+01 0.980E+02 0.424E+01   0.378E+01 -.318E+02 -.431E+00   -.224E-05 0.564E-06 -.571E-03
   -.859E+02 0.129E+02 0.219E+01   0.114E+03 0.193E+01 -.313E+01   -.285E+02 -.148E+02 0.942E+00   0.423E-04 -.238E-03 -.460E-03
   -.823E+02 0.339E+01 0.263E+02   0.110E+03 0.122E+02 -.301E+02   -.279E+02 -.156E+02 0.379E+01   0.107E-03 -.310E-03 0.107E-02
   -.873E+02 0.148E+02 0.723E+00   0.116E+03 0.163E+00 -.129E+01   -.285E+02 -.150E+02 0.579E+00   0.280E-03 -.783E-04 -.391E-03
   0.850E+02 -.141E+02 -.187E+01   -.114E+03 -.741E+00 0.143E+01   0.286E+02 0.148E+02 0.446E+00   0.217E-05 -.279E-03 -.211E-03
   0.638E+02 0.784E+01 -.135E+02   -.899E+02 -.245E+02 0.154E+02   0.262E+02 0.166E+02 -.184E+01   0.498E-03 -.718E-03 0.539E-03
   0.853E+02 -.130E+02 0.101E+01   -.114E+03 -.180E+01 -.134E+01   0.284E+02 0.148E+02 0.334E+00   0.150E-03 -.351E-03 -.355E-03
   0.324E+02 -.804E+02 0.331E+01   -.594E+02 0.976E+02 -.437E+01   0.270E+02 -.172E+02 0.107E+01   0.515E-04 0.231E-03 -.449E-03
   0.360E+02 -.734E+02 0.112E+02   -.633E+02 0.903E+02 -.141E+02   0.273E+02 -.169E+02 0.297E+01   0.223E-03 0.288E-03 0.111E-02
   0.323E+02 -.850E+02 0.321E+01   -.595E+02 0.102E+03 -.403E+01   0.272E+02 -.175E+02 0.841E+00   -.314E-03 0.231E-03 -.107E-03
   -.340E+02 0.839E+02 -.119E+01   0.611E+02 -.101E+03 0.631E+00   -.272E+02 0.176E+02 0.571E+00   -.157E-03 0.179E-03 -.156E-04
   -.514E+02 0.557E+02 -.206E+01   0.792E+02 -.694E+02 0.324E+01   -.279E+02 0.138E+02 -.120E+01   0.445E-03 0.456E-03 0.252E-03
   -.316E+02 0.805E+02 -.173E+01   0.586E+02 -.978E+02 0.171E+01   -.270E+02 0.173E+02 0.174E-01   0.956E-04 0.215E-03 -.466E-03
   0.551E+02 0.676E+02 -.344E+01   -.566E+02 -.996E+02 0.320E+01   0.143E+01 0.321E+02 0.240E+00   -.191E-03 0.467E-04 -.412E-03
   0.681E+02 0.722E+02 -.400E+01   -.709E+02 -.105E+03 0.429E+01   0.283E+01 0.323E+02 -.268E+00   -.994E-03 -.522E-03 0.194E-02
   0.556E+02 0.653E+02 -.283E+01   -.571E+02 -.974E+02 0.335E+01   0.150E+01 0.321E+02 -.493E+00   -.119E-03 -.280E-03 0.723E-05
   -.525E+02 -.668E+02 0.995E+01   0.539E+02 0.987E+02 -.121E+02   -.142E+01 -.319E+02 0.218E+01   -.255E-03 -.123E-03 -.269E-03
   -.428E+02 -.621E+02 0.152E+02   0.427E+02 0.934E+02 -.173E+02   0.161E+00 -.314E+02 0.206E+01   -.644E-03 -.101E-02 -.415E-03
   -.546E+02 -.684E+02 0.436E+01   0.560E+02 0.100E+03 -.522E+01   -.140E+01 -.321E+02 0.862E+00   -.165E-03 -.179E-04 -.597E-03
   -.120E+00 0.239E+00 0.289E+02   0.229E+00 0.111E+00 -.619E+02   -.110E+00 -.351E+00 0.329E+02   0.288E-04 -.988E-04 -.194E-03
   -.153E+02 -.361E+02 0.154E+02   0.243E+02 0.566E+02 -.391E+02   -.897E+01 -.204E+02 0.235E+02   0.143E-02 0.286E-02 -.320E-02
   0.187E+01 0.302E+01 0.449E+02   -.200E+01 -.293E+01 -.779E+02   0.132E+00 -.898E-01 0.330E+02   0.374E-04 0.553E-04 0.785E-03
   0.360E+00 -.945E+00 0.263E+02   0.936E-01 0.218E+01 -.590E+02   -.458E+00 -.124E+01 0.328E+02   -.511E-04 -.229E-03 0.723E-03
   0.280E+02 0.598E+02 -.708E+01   -.423E+02 -.974E+02 -.147E+01   0.143E+02 0.377E+02 0.850E+01   0.260E-02 0.501E-02 -.480E-02
   0.144E+00 0.380E+00 0.322E+02   -.194E+00 -.236E+00 -.651E+02   0.490E-01 -.143E+00 0.329E+02   0.253E-05 -.261E-04 -.552E-04
   0.106E+03 0.449E+02 -.447E+00   -.104E+03 -.458E+02 0.487E+00   -.192E+01 0.827E+00 -.349E-01   -.292E-03 0.209E-03 -.129E-02
   0.981E+02 0.355E+02 -.113E+01   -.959E+02 -.360E+02 0.800E+00   -.212E+01 0.505E+00 0.312E+00   -.562E-03 -.376E-03 0.277E-02
   0.111E+03 0.474E+02 0.141E+02   -.109E+03 -.482E+02 -.133E+02   -.184E+01 0.787E+00 -.725E+00   0.245E-04 0.936E-03 -.903E-03
   -.107E+03 -.474E+02 -.333E+01   0.105E+03 0.481E+02 0.292E+01   0.197E+01 -.780E+00 0.405E+00   -.204E-03 0.121E-03 -.478E-03
   -.108E+03 -.580E+02 0.775E+00   0.105E+03 0.572E+02 -.437E+00   0.262E+01 0.867E+00 -.354E+00   -.145E-02 -.100E-02 0.202E-02
   -.108E+03 -.477E+02 0.111E+02   0.106E+03 0.485E+02 -.106E+02   0.199E+01 -.774E+00 -.509E+00   -.446E-03 -.161E-04 -.125E-02
   -.958E+02 0.699E+02 0.116E+01   0.955E+02 -.678E+02 -.113E+01   0.330E+00 -.212E+01 -.353E-01   -.487E-04 -.511E-03 -.127E-02
   -.910E+02 0.581E+02 -.455E+01   0.907E+02 -.563E+02 0.350E+01   0.245E+00 -.177E+01 0.103E+01   0.789E-05 0.788E-04 0.186E-02
   -.967E+02 0.763E+02 0.192E+02   0.967E+02 -.743E+02 -.185E+02   0.102E+00 -.205E+01 -.730E+00   -.696E-03 -.569E-03 -.824E-03
   0.889E+02 -.740E+02 -.212E+01   -.887E+02 0.719E+02 0.183E+01   -.221E+00 0.213E+01 0.287E+00   -.198E-03 -.514E-03 -.449E-03
   0.119E+03 -.517E+02 0.104E+01   -.116E+03 0.496E+02 -.799E+00   -.297E+01 0.206E+01 -.246E+00   0.434E-03 0.149E-04 0.133E-02
   0.954E+02 -.696E+02 0.796E+01   -.951E+02 0.675E+02 -.746E+01   -.320E+00 0.210E+01 -.494E+00   0.845E-04 -.515E-03 -.106E-02
   -.109E+02 -.118E+03 0.227E+01   0.929E+01 0.116E+03 -.218E+01   0.162E+01 0.134E+01 -.881E-01   0.361E-03 0.157E-03 -.120E-02
   0.668E+01 -.106E+03 -.484E+01   -.769E+01 0.105E+03 0.406E+01   0.965E+00 0.147E+01 0.777E+00   0.757E-03 0.187E-03 0.163E-02
   -.854E+01 -.119E+03 0.222E+02   0.690E+01 0.118E+03 -.214E+02   0.164E+01 0.118E+01 -.762E+00   0.691E-03 -.399E-03 -.818E-03
   0.150E+02 0.112E+03 -.811E+01   -.132E+02 -.111E+03 0.760E+01   -.173E+01 -.129E+01 0.517E+00   0.310E-03 0.338E-04 -.308E-03
   -.353E+02 0.120E+03 0.158E+01   0.345E+02 -.116E+03 -.156E+01   0.776E+00 -.339E+01 -.182E-01   0.107E-02 0.630E-03 0.159E-02
   0.119E+02 0.118E+03 0.798E+01   -.103E+02 -.116E+03 -.749E+01   -.163E+01 -.131E+01 -.485E+00   0.414E-03 0.432E-03 -.106E-02
   0.172E+01 0.653E+01 -.633E+02   -.141E+01 -.653E+01 0.628E+02   -.311E+00 -.111E-01 0.466E+00   -.129E-03 -.176E-03 0.103E-02
   -.128E+02 0.218E+01 -.380E+02   0.125E+02 -.223E+01 0.388E+02   0.343E+00 0.316E-01 -.738E+00   0.350E-03 -.190E-03 -.613E-03
   0.174E+01 0.950E+00 -.516E+02   -.168E+01 -.935E+00 0.520E+02   -.578E-01 -.188E-01 -.364E+00   0.231E-04 -.842E-04 -.132E-02
   0.332E+01 0.154E+02 0.388E+02   -.323E+01 -.150E+02 -.395E+02   -.103E+00 -.341E+00 0.757E+00   -.305E-04 0.162E-03 0.690E-03
   0.271E+01 -.801E+01 0.652E+02   -.298E+01 0.801E+01 -.643E+02   0.268E+00 -.174E-02 -.882E+00   -.746E-04 -.113E-03 -.171E-03
   -.539E+00 -.487E+00 0.523E+02   0.551E+00 0.483E+00 -.522E+02   -.131E-01 0.495E-02 -.725E-01   -.744E-04 0.122E-03 -.119E-02
   0.476E+01 0.115E+01 -.633E+02   -.462E+01 -.115E+01 0.630E+02   -.140E+00 -.181E-02 0.215E+00   -.319E-04 -.114E-04 -.143E-02
   0.858E+01 -.191E+02 -.531E+02   -.889E+01 0.188E+02 0.525E+02   0.306E+00 0.269E+00 0.599E+00   0.679E-04 -.281E-03 0.381E-02
   0.249E+01 0.125E+00 -.409E+02   -.244E+01 -.121E+00 0.418E+02   -.471E-01 -.117E-01 -.908E+00   -.103E-03 0.125E-03 -.150E-02
   -.627E+01 0.308E+01 0.423E+02   0.622E+01 -.306E+01 -.428E+02   0.470E-01 -.135E-01 0.453E+00   -.104E-03 0.293E-04 -.141E-02
   -.155E+02 0.257E+02 0.409E+02   0.155E+02 -.255E+02 -.419E+02   0.483E-01 -.193E+00 0.918E+00   0.223E-03 -.439E-03 0.423E-02
   -.351E+01 -.155E+01 0.663E+02   0.341E+01 0.156E+01 -.657E+02   0.989E-01 -.171E-01 -.626E+00   0.172E-03 -.172E-03 -.190E-02
   0.102E+02 0.410E+02 -.499E-01   -.112E+02 -.402E+02 0.193E+00   0.101E+01 -.735E+00 -.141E+00   -.435E-04 -.453E-03 -.631E-03
   0.809E+01 0.325E+02 0.107E+02   -.924E+01 -.320E+02 -.106E+02   0.116E+01 -.567E+00 -.660E-01   -.419E-03 -.347E-03 0.149E-02
   0.855E+01 0.435E+02 -.138E+01   -.953E+01 -.427E+02 0.185E+01   0.988E+00 -.807E+00 -.464E+00   0.779E-04 -.709E-03 -.696E-03
   -.678E+01 -.433E+02 -.125E+00   0.777E+01 0.424E+02 0.101E-01   -.100E+01 0.861E+00 0.110E+00   0.311E-04 -.472E-03 -.274E-03
   -.202E+02 -.356E+02 -.248E+01   0.220E+02 0.345E+02 0.239E+01   -.179E+01 0.108E+01 0.848E-01   -.670E-03 -.413E-03 0.955E-03
   -.977E+01 -.414E+02 0.951E+00   0.108E+02 0.406E+02 -.562E+00   -.103E+01 0.791E+00 -.383E+00   -.673E-04 -.541E-03 -.702E-03
   -.409E+02 -.130E+02 0.112E+00   0.407E+02 0.117E+02 0.328E-01   0.160E+00 0.128E+01 -.139E+00   0.386E-03 0.272E-03 -.721E-03
   -.405E+02 -.122E+02 0.643E+01   0.404E+02 0.110E+02 -.678E+01   0.111E+00 0.118E+01 0.341E+00   0.690E-03 0.197E-03 0.137E-02
   -.428E+02 -.136E+02 -.151E+01   0.425E+02 0.124E+02 0.218E+01   0.294E+00 0.117E+01 -.652E+00   0.720E-03 0.581E-03 -.799E-03
   0.412E+02 0.145E+02 0.175E+01   -.409E+02 -.132E+02 -.176E+01   -.285E+00 -.127E+01 0.636E-02   0.401E-03 0.411E-03 -.254E-03
   0.494E+02 0.233E+01 0.685E+00   -.493E+02 -.203E+00 -.588E+00   -.943E-01 -.213E+01 -.104E+00   0.873E-03 -.222E-03 0.106E-02
   0.413E+02 0.123E+02 0.359E+00   -.412E+02 -.110E+02 -.323E-01   -.177E+00 -.130E+01 -.324E+00   0.469E-03 0.164E-03 -.641E-03
   0.315E+02 -.281E+02 -.167E+01   -.304E+02 0.286E+02 0.182E+01   -.113E+01 -.510E+00 -.151E+00   -.336E-03 0.256E-03 -.696E-03
   0.305E+02 -.242E+02 -.303E+01   -.299E+02 0.245E+02 0.246E+01   -.618E+00 -.300E+00 0.575E+00   -.229E-03 0.371E-03 0.113E-02
   0.320E+02 -.333E+02 0.139E+01   -.307E+02 0.337E+02 -.773E+00   -.120E+01 -.414E+00 -.609E+00   -.871E-03 0.292E-03 -.498E-03
   -.303E+02 0.284E+02 -.732E-01   0.290E+02 -.290E+02 -.283E-01   0.129E+01 0.590E+00 0.975E-01   -.355E-03 0.231E-03 -.214E-03
   -.201E+02 0.147E+02 0.942E+01   0.195E+02 -.159E+02 -.837E+01   0.670E+00 0.110E+01 -.106E+01   -.104E-03 0.880E-03 0.984E-03
   -.319E+02 0.289E+02 0.309E+00   0.307E+02 -.294E+02 0.146E+00   0.122E+01 0.476E+00 -.448E+00   -.375E-03 0.395E-03 -.748E-03
   0.114E+01 0.191E+01 -.755E+02   -.127E+01 -.220E+01 0.833E+02   0.117E+00 0.271E+00 -.784E+01   0.150E-04 0.312E-05 0.846E-04
   -.602E+01 -.167E+02 -.713E+02   0.720E+01 0.199E+02 0.786E+02   -.118E+01 -.314E+01 -.734E+01   0.155E-03 0.335E-03 -.394E-03
   -.134E+00 0.195E+00 -.754E+02   0.146E+00 -.223E+00 0.833E+02   -.133E-01 0.261E-01 -.785E+01   0.320E-05 -.680E-05 -.154E-03
   0.225E+00 0.733E+00 -.754E+02   -.258E+00 -.811E+00 0.832E+02   0.301E-01 0.755E-01 -.786E+01   0.101E-04 -.174E-04 -.155E-03
   -.106E+02 -.253E+02 0.502E+02   0.125E+02 0.303E+02 -.557E+02   -.182E+01 -.484E+01 0.545E+01   0.234E-04 -.422E-04 0.375E-03
   0.125E-01 0.755E+00 -.744E+02   -.116E-02 -.826E+00 0.822E+02   -.153E-01 0.645E-01 -.784E+01   0.367E-05 -.631E-05 -.120E-03
   0.148E+02 0.299E+02 -.576E+02   -.168E+02 -.346E+02 0.634E+02   0.211E+01 0.481E+01 -.577E+01   -.539E-05 -.384E-04 0.520E-03
 -----------------------------------------------------------------------------------------------
   -.198E+01 -.122E+02 -.122E+03   -.561E-12 -.924E-13 0.142E-12   0.198E+01 0.122E+02 0.122E+03   0.309E-02 -.740E-02 -.401E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84590      0.70612      0.42707         0.000191     -0.002222      0.004628
      2.69210      0.61577      7.40721         0.021479      0.000891     -0.007278
      2.84371      0.68828     14.24328         0.009736     -0.004202      0.007358
      1.89567      7.54672      6.38765         0.007376     -0.007771     -0.003454
      2.04285      7.57088     13.26900         0.022871     -0.008005      0.000171
      1.89202      7.55961     20.20756         0.006061     -0.003352      0.003283
      7.57171      2.12695      0.44025        -0.000232      0.002301      0.005170
      7.69642      2.08456      7.41775        -0.008505      0.010770     -0.003506
      7.50237      2.12178     14.27013        -0.016800      0.011408      0.006878
     -2.65625      6.12974      6.35701        -0.012714      0.004690      0.004189
     -2.85312      6.22532     13.24312        -0.006992      0.002071     -0.005008
     -2.71094      6.14243     20.19496        -0.003919      0.003705      0.001844
      3.95431      5.46967      0.42195        -0.003906     -0.004177      0.002897
      3.95584      5.40956      7.33073        -0.015106     -0.037589     -0.001564
      3.93644      5.39276     14.22601        -0.009138     -0.031083     -0.011626
      0.84268      2.93811      6.42932        -0.006693     -0.009368      0.001392
      0.77773      2.71715     13.33462        -0.011492      0.006650      0.020998
      0.83874      2.89136     20.22011        -0.002741      0.005185      0.008722
      1.94292      7.62727      3.89123        -0.008953     -0.009660     -0.006192
      1.92084      7.54932     10.77681         0.034540      0.004888     -0.000141
      1.92901      7.59345     17.70615        -0.002716     -0.005443     -0.002025
      2.93132      0.74241      2.92958         0.000522     -0.005610      0.000680
      3.00402      0.74350      9.88878         0.019600     -0.014921     -0.007333
      2.89643      0.70086     16.74546         0.009448     -0.016426     -0.000880
     -2.71561      6.16531      3.85880         0.006515     -0.002911     -0.002601
     -2.71625      6.16543     10.75510        -0.023296      0.013245     -0.008954
     -2.73747      6.15114     17.69221         0.003219      0.002396     -0.003570
      7.47073      2.17027      2.93991        -0.000772      0.000720      0.000790
      7.35213      2.20388      9.88814        -0.013113     -0.003956     -0.006737
      7.45906      2.15866     16.76837         0.001998      0.008136     -0.002279
      0.83821      2.74494      3.92596        -0.008495     -0.003213     -0.001004
      0.75332      2.51014     10.88478        -0.009165     -0.092629      0.025306
      0.82086      2.81197     17.72129        -0.005536     -0.002546      0.003887
      3.97069      5.43054      2.92423        -0.004724      0.004116     -0.001379
      3.96448      5.44454      9.84075         0.002573     -0.016700     -0.003835
      3.95546      5.43038     16.73425        -0.010022      0.016811     -0.017733
     -0.82824      4.04028      1.69280         0.005170      0.007096      0.004802
     -0.83586      4.04053      8.68791         0.005827     -0.000794      0.012641
     -0.85169      4.02067     15.50419         0.008641      0.017984      0.001692
      5.64286      4.26995      5.10531         0.005201      0.007737     -0.003322
      5.65556      4.22270     12.00558         0.010443     -0.004222     -0.001977
      5.62720      4.25416     18.94205         0.006789      0.010661     -0.000456
      1.72369      5.54678      1.68175        -0.012066     -0.000121      0.001688
      1.72270      5.56988      8.59531        -0.010494      0.002356      0.005888
      1.71203      5.52281     15.49034        -0.022380     -0.002860     -0.009260
      3.07221      2.75109      5.15480        -0.015980     -0.002996     -0.002908
      3.03619      2.68225     12.05990        -0.019051     -0.045997      0.013026
      3.06985      2.75657     18.94471        -0.013826      0.002823      0.005086
     -0.84740      7.01286      1.65945         0.001896     -0.011868      0.000544
     -0.84266      7.00325      8.58869         0.026675     -0.009897     -0.014169
     -0.86986      6.98034     15.46983         0.012410     -0.024481     -0.005069
      5.67504      1.31402      5.17495         0.001338     -0.016691     -0.000722
      5.65181      1.25342     12.06105         0.019035     -0.010788      0.006095
      5.64462      1.28914     18.96104         0.002701     -0.015380      0.005452
      5.04115      1.05117      1.61993        -0.003651     -0.004745      0.002052
      4.98757      1.06291      8.42153         0.008680      0.000666     -0.006170
      5.02428      1.01935     15.44775         0.000694     -0.009811      0.008954
     -0.23866      7.28054      5.11282        -0.006224     -0.008468      0.007164
     -0.15774      7.18974     12.12100         0.019272     -0.006764     -0.007567
     -0.24384      7.25027     18.92664        -0.003326     -0.007131      0.006932
      6.16365      3.85268      1.62433         0.002336     -0.001527      0.004088
      6.16813      3.84467      8.45414        -0.000218      0.002467     -0.000361
      6.13986      3.85418     15.46197         0.000534      0.003009      0.017038
     -1.34655      4.43212      5.08005         0.000592     -0.003461      0.010830
     -1.37386      4.53297     12.09660         0.002792      0.013839     -0.019238
     -1.36567      4.44383     18.93072         0.003575     -0.000724      0.003371
      3.16384      3.42233      1.65790        -0.001254      0.003128      0.006843
      3.11081      3.41433      8.62232        -0.020744     -0.011205      0.018856
      3.14387      3.39216     15.50236        -0.002128      0.000226      0.023045
      1.62781      4.87111      5.05267        -0.006458     -0.001684      0.003531
      1.52792      4.71356     11.97129        -0.003223     -0.038141     -0.047019
      1.62742      4.87845     18.90963        -0.001020      0.005353     -0.000134
      0.01417      0.01476      1.90548        -0.000703     -0.000895     -0.005244
      4.71351      8.16043      8.92377         0.007246      0.022863     -0.115314
      4.76807      8.27592     15.72676         0.000040      0.000675      0.019950
      0.01313     -0.00091      5.37308        -0.004922     -0.006583      0.008552
      9.56811      0.04637     12.09374         0.047412      0.084862     -0.054007
      0.00637      0.01054     19.16738        -0.000242      0.000797     -0.005482
      1.20504      2.08647      1.67091         0.001335     -0.002525      0.003663
      1.12082      1.99654      8.57772         0.005808     -0.005784     -0.017625
      1.19872      2.05869     15.56464         0.005908     -0.011831      0.013979
      3.58176      6.21197      5.09137        -0.002403     -0.007956      0.001579
      3.50300      6.02913     12.04959         0.008831     -0.001442     -0.012922
      3.58440      6.20939     18.95363         0.002519     -0.002289      0.000149
      7.17268      0.01652      1.65902        -0.000736      0.000636      0.001317
      7.10975      0.01904      8.52978         0.000389     -0.004699     -0.016940
      7.16488      0.00375     15.52705         0.005313      0.003903      0.005718
      2.39402      0.01743      5.08891        -0.003692     -0.002213      0.002814
      2.64376     -0.01052     12.04009         0.006110      0.003003     -0.000110
      2.40030      0.00632     18.95852         0.000839      0.000092      0.004502
     -3.56998      6.21478      1.64737        -0.002540     -0.001993      0.001847
     -3.49146      6.19502      8.48631        -0.040791     -0.007441     -0.008387
      5.96218      6.21447     15.50861        -0.005289      0.002533      0.000253
     -1.18532      2.06832      5.10640        -0.006447     -0.005591      0.004055
      8.03285      2.28919     12.06330        -0.052859      0.009544      0.001661
     -1.19170      2.08283     18.96846        -0.002411     -0.000125      0.005737
      0.03420      5.50297      6.82617        -0.001910     -0.007865      0.001900
      0.02018      5.46841     13.83004         0.003960     -0.016416     -0.008619
      0.01840      5.51985     20.68826         0.000306     -0.003760      0.003918
      4.74294      2.85659      6.79239        -0.008444      0.001568     -0.001740
      4.74018      2.77134     13.78920        -0.005971     -0.002038      0.013765
      4.77378      2.78301     20.66265        -0.001099      0.001173      0.003944
      4.80125      2.75820      3.38244        -0.000181     -0.005064      0.002720
      4.76228      2.72285     10.25476        -0.005687     -0.010280     -0.001926
      4.79077      2.74965     17.25364         0.002561     -0.007221      0.008825
      0.00043      5.56196      3.36260        -0.003936     -0.000333      0.004369
     -0.00246      5.58290     10.28124        -0.003974      0.009013     -0.008186
     -0.01087      5.52784     17.23479        -0.000400      0.000617      0.002524
      3.68780      0.27082      1.65814        -0.001408      0.015042      0.002038
      3.65817      0.25574      8.56376         0.015331      0.013412     -0.011238
      3.67081      0.24028     15.48567         0.004909      0.023800      0.009812
      1.11956      8.05109      5.13760        -0.003206      0.015515     -0.004565
      1.17828      8.00253     12.05986         0.020288      0.011057      0.001775
      1.10957      8.03024     18.95497        -0.000820      0.019060      0.004535
      7.51507      3.06962      1.67421        -0.015375     -0.009617      0.005082
      7.51284      3.06737      8.60021        -0.019606     -0.009711     -0.004256
      7.48401      3.06241     15.51259        -0.035958     -0.014813      0.015688
     -2.69043      5.22641      5.09380        -0.022015     -0.014794     -0.001256
     -2.75309      5.27741     12.02499        -0.016435     -0.000384     -0.005614
     -2.71767      5.22686     18.94405        -0.019722     -0.010687      0.001276
      3.16774      4.98484      1.67254         0.013340     -0.008937      0.003083
      3.15347      4.97705      8.58849         0.007609     -0.020090      0.005374
      3.15341      4.95379     15.50119         0.027366     -0.019711      0.003879
      1.62410      3.31022      5.13693         0.011337     -0.014537     -0.004230
      1.55728      3.15092     12.06460         0.004815     -0.045857      0.003528
      1.62455      3.31699     18.95415         0.018980     -0.009499      0.006470
     -4.77722      8.23732      6.35091        -0.010408     -0.010415      0.005879
      0.17032      0.45762     12.97420         0.003852      0.070850     -0.027025
      0.00803      0.00700     20.14632        -0.000648     -0.002484      0.003960
      0.01048      0.00502      2.88365        -0.002578     -0.003057      0.004368
      0.26661      0.71954     11.39862         0.046268      0.164587      0.017077
      4.77036      8.26864     16.70638        -0.004033     -0.006244      0.014640
      4.44887      7.55610      9.64818         0.070518      0.186790      0.036135
 -----------------------------------------------------------------------------------
    total drift:                                0.001023      0.000159     -0.003033


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.50482279 eV

  energy  without entropy=     -941.50482279  energy(sigma->0) =     -941.50482279
 
 d Force = 0.6190508E-02[ 0.592E-02, 0.647E-02]  d Energy = 0.6206717E-02-0.162E-04
 d Force =-0.2115404E+00[-0.216E+00,-0.207E+00]  d Ewald  =-0.2115368E+00-0.358E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80534     -4.56141     -0.32789
     -4.56141    -51.48046     -0.84773
     -0.32789     -0.84773    -49.23903
  FORCES: max atom, RMS     0.202902    0.034600
  FORCE total and by dimension    0.399025    0.186790
  Stress total and by dimension   86.602224   51.480457
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.768E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.1962
 eigenvalue spectrum of G is  0.2299  2.1624


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61465.74 KBytes
  max/ min on nodes  :       5756.62       4786.97

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.13: real time   10.18


----------------------------------------- Iteration   51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.71

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) :-0.1647197E-02  (-0.6360010E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763778 magnetization 

 Broyden mixing:
  rms(total) = 0.10433E-01    rms(broyden)= 0.10411E-01
  rms(prec ) = 0.10546E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.30415137
  -Hartree energ DENC   =    -17301.87370489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83827314
  PAW double counting   =    101756.47684466  -101752.80995551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.90217652
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50647001 eV

  energy without entropy =     -941.50647001  energy(sigma->0) =     -941.50647001


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1540946E-03  (-0.1885749E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763990 magnetization 

 Broyden mixing:
  rms(total) = 0.36654E-02    rms(broyden)= 0.36581E-02
  rms(prec ) = 0.38676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1248
  1.1248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.30415137
  -Hartree energ DENC   =    -17301.87918295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83859628
  PAW double counting   =    101756.64508842  -101752.97768480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89769017
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50662410 eV

  energy without entropy =     -941.50662410  energy(sigma->0) =     -941.50662410


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4496
 total energy-change (2. order) : 0.2866698E-04  (-0.6789107E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763965 magnetization 

 Broyden mixing:
  rms(total) = 0.19495E-02    rms(broyden)= 0.19483E-02
  rms(prec ) = 0.20733E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5899
  0.9913  2.1885

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.30415137
  -Hartree energ DENC   =    -17301.88221994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83874479
  PAW double counting   =    101756.67966991  -101753.01189725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89514205
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50659544 eV

  energy without entropy =     -941.50659544  energy(sigma->0) =     -941.50659544


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  3982
 total energy-change (2. order) : 0.6999864E-05  (-0.4756578E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763871 magnetization 

 Broyden mixing:
  rms(total) = 0.48901E-03    rms(broyden)= 0.48782E-03
  rms(prec ) = 0.53329E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4575
  2.1993  1.0866  1.0866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.30415137
  -Hartree energ DENC   =    -17301.88515520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83887661
  PAW double counting   =    101756.69504281  -101753.02689913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89270264
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50658844 eV

  energy without entropy =     -941.50658844  energy(sigma->0) =     -941.50658844


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3969
 total energy-change (2. order) : 0.8732750E-06  (-0.5402929E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.30415137
  -Hartree energ DENC   =    -17301.88571794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.83892118
  PAW double counting   =    101756.68617680  -101753.01800206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89221466
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.50658756 eV

  energy without entropy =     -941.50658756  energy(sigma->0) =     -941.50658756


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2420       2 -71.5754       3 -71.5864       4 -71.3408       5 -71.8250
       6 -71.2523       7 -71.2290       8 -71.5540       9 -71.6430      10 -71.3630
      11 -71.7305      12 -71.2536      13 -71.2441      14 -71.5030      15 -71.6298
      16 -71.3144      17 -71.8137      18 -71.2508      19 -71.2957      20 -71.8217
      21 -71.3341      22 -71.2178      23 -71.6224      24 -71.4630      25 -71.3258
      26 -71.7532      27 -71.3255      28 -71.2071      29 -71.6791      30 -71.4813
      31 -71.2865      32 -71.9878      33 -71.3514      34 -71.2163      35 -71.6462
      36 -71.4761      37 -71.4489      38 -71.8086      39 -71.7749      40 -71.5729
      41 -72.0657      42 -71.5285      43 -71.4530      44 -71.7285      45 -71.7935
      46 -71.5766      47 -72.0155      48 -71.5342      49 -71.4591      50 -71.8088
      51 -71.7530      52 -71.5404      53 -72.1315      54 -71.5275      55 -71.4370
      56 -71.8009      57 -71.7233      58 -71.5170      59 -72.1738      60 -71.5012
      61 -71.4254      62 -71.7914      63 -71.7359      64 -71.5314      65 -72.0865
      66 -71.5002      67 -71.4354      68 -71.7175      69 -71.7518      70 -71.5297
      71 -72.1273      72 -71.5052      73 -70.9064      74 -71.2043      75 -71.1790
      76 -71.0129      77 -74.4248      78 -70.9696      79 -44.3192      80 -44.8626
      81 -44.5061      82 -44.4242      83 -45.2178      84 -44.3940      85 -44.3147
      86 -44.6006      87 -44.5711      88 -44.4305      89 -45.0082      90 -44.3773
      91 -44.3087      92 -44.6763      93 -44.5867      94 -44.4263      95 -45.1077
      96 -44.3727      97 -44.8724      98 -45.0308      99 -44.6496     100 -44.6891
     101 -45.0323     102 -44.5749     103 -44.6951     104 -45.1284     105 -44.8015
     106 -44.5815     107 -44.9993     108 -44.7289     109 -86.2732     110 -86.6319
     111 -86.5652     112 -86.3600     113 -86.9071     114 -86.3392     115 -86.2657
     116 -86.6390     117 -86.5875     118 -86.3786     119 -86.8354     120 -86.3376
     121 -86.2728     122 -86.5908     123 -86.5930     124 -86.3662     125 -86.9318
     126 -86.3444     127 -35.7285     128 -38.0604     129 -35.6796     130 -35.6341
     131 -37.6927     132 -35.8714     133 -36.0174
 
 
 
 E-fermi :   2.2803     XC(G=0): -10.0043     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3375      2.00000
      2     -36.2557      2.00000
      3     -36.2356      2.00000
      4     -36.1565      2.00000
      5     -36.1526      2.00000
      6     -36.1489      2.00000
      7     -36.1218      2.00000
      8     -35.9781      2.00000
      9     -35.9708      2.00000
     10     -35.9140      2.00000
     11     -35.8477      2.00000
     12     -35.8211      2.00000
     13     -35.8028      2.00000
     14     -35.8003      2.00000
     15     -35.7613      2.00000
     16     -35.7310      2.00000
     17     -35.7113      2.00000
     18     -35.7007      2.00000
     19     -35.6982      2.00000
     20     -35.6935      2.00000
     21     -35.6401      2.00000
     22     -35.5536      2.00000
     23     -35.5490      2.00000
     24     -35.5475      2.00000
     25     -35.5181      2.00000
     26     -35.5025      2.00000
     27     -35.4979      2.00000
     28     -35.4428      2.00000
     29     -35.4386      2.00000
     30     -35.4335      2.00000
     31     -19.1584      2.00000
     32     -18.6460      2.00000
     33     -18.5641      2.00000
     34     -18.4947      2.00000
     35     -18.3595      2.00000
     36     -18.3350      2.00000
     37     -18.3163      2.00000
     38     -18.2754      2.00000
     39     -18.2339      2.00000
     40     -18.2147      2.00000
     41     -18.1021      2.00000
     42     -18.0747      2.00000
     43     -18.0473      2.00000
     44     -18.0354      2.00000
     45     -18.0147      2.00000
     46     -18.0121      2.00000
     47     -17.9667      2.00000
     48     -17.8880      2.00000
     49     -17.8827      2.00000
     50     -17.6823      2.00000
     51     -17.5941      2.00000
     52     -17.5333      2.00000
     53     -17.5071      2.00000
     54     -17.4970      2.00000
     55     -17.4408      2.00000
     56     -17.4237      2.00000
     57     -17.3882      2.00000
     58     -17.3669      2.00000
     59     -17.3597      2.00000
     60     -17.3480      2.00000
     61     -17.3044      2.00000
     62     -17.2980      2.00000
     63     -17.2869      2.00000
     64     -17.2713      2.00000
     65     -17.2510      2.00000
     66     -17.2229      2.00000
     67     -17.1987      2.00000
     68     -17.1981      2.00000
     69     -17.1899      2.00000
     70     -17.1643      2.00000
     71     -17.1532      2.00000
     72     -17.1395      2.00000
     73     -17.1168      2.00000
     74     -17.1145      2.00000
     75     -17.0807      2.00000
     76     -17.0708      2.00000
     77     -17.0665      2.00000
     78     -17.0598      2.00000
     79     -17.0502      2.00000
     80     -17.0471      2.00000
     81     -17.0309      2.00000
     82     -17.0261      2.00000
     83     -17.0182      2.00000
     84     -16.9985      2.00000
     85     -16.9825      2.00000
     86     -16.9697      2.00000
     87     -16.9659      2.00000
     88     -16.9471      2.00000
     89     -16.9453      2.00000
     90     -16.9419      2.00000
     91     -16.9337      2.00000
     92     -16.9147      2.00000
     93     -16.9070      2.00000
     94     -16.8963      2.00000
     95     -16.8779      2.00000
     96     -16.8667      2.00000
     97     -16.8657      2.00000
     98     -16.8547      2.00000
     99     -16.8523      2.00000
    100     -16.8427      2.00000
    101     -16.8296      2.00000
    102     -16.8230      2.00000
    103     -16.8168      2.00000
    104     -16.8010      2.00000
    105     -16.7880      2.00000
    106     -16.7783      2.00000
    107     -16.7666      2.00000
    108     -16.7642      2.00000
    109     -16.7587      2.00000
    110     -16.7512      2.00000
    111     -16.7343      2.00000
    112     -16.7212      2.00000
    113     -16.6997      2.00000
    114     -16.6949      2.00000
    115     -16.6920      2.00000
    116     -16.6824      2.00000
    117     -16.6773      2.00000
    118     -16.6745      2.00000
    119     -16.6618      2.00000
    120     -16.6597      2.00000
    121     -16.6400      2.00000
    122     -16.6292      2.00000
    123     -16.6024      2.00000
    124     -16.5994      2.00000
    125     -16.5827      2.00000
    126     -16.5764      2.00000
    127     -16.5646      2.00000
    128     -16.5621      2.00000
    129     -16.5495      2.00000
    130     -16.5448      2.00000
    131     -16.5407      2.00000
    132     -16.4770      2.00000
    133     -16.4705      2.00000
    134     -16.4511      2.00000
    135     -16.4315      2.00000
    136     -16.4289      2.00000
    137     -16.4047      2.00000
    138     -16.3521      2.00000
    139     -16.3463      2.00000
    140     -15.7589      2.00000
    141     -15.6907      2.00000
    142     -15.6807      2.00000
    143     -15.6586      2.00000
    144     -15.5672      2.00000
    145     -15.5085      2.00000
    146     -15.4741      2.00000
    147     -15.4489      2.00000
    148     -15.4180      2.00000
    149     -15.4009      2.00000
    150     -15.3870      2.00000
    151     -15.3658      2.00000
    152     -15.3636      2.00000
    153     -15.3571      2.00000
    154     -15.3454      2.00000
    155     -15.3105      2.00000
    156     -15.2902      2.00000
    157     -15.2781      2.00000
    158     -15.2445      2.00000
    159     -15.2335      2.00000
    160     -15.2029      2.00000
    161     -15.1980      2.00000
    162     -15.1881      2.00000
    163     -15.1805      2.00000
    164     -15.1770      2.00000
    165     -15.1679      2.00000
    166     -15.1563      2.00000
    167     -15.1463      2.00000
    168     -15.1334      2.00000
    169     -15.1259      2.00000
    170     -15.0969      2.00000
    171     -15.0914      2.00000
    172     -15.0692      2.00000
    173     -15.0608      2.00000
    174     -15.0588      2.00000
    175     -15.0210      2.00000
    176     -14.9871      2.00000
    177     -14.9716      2.00000
    178     -14.9690      2.00000
    179     -14.9560      2.00000
    180     -14.9513      2.00000
    181     -14.9396      2.00000
    182     -14.9333      2.00000
    183     -14.9325      2.00000
    184     -14.9305      2.00000
    185     -14.8947      2.00000
    186     -14.8566      2.00000
    187     -14.8536      2.00000
    188     -14.8400      2.00000
    189     -14.8355      2.00000
    190     -14.8282      2.00000
    191     -14.7735      2.00000
    192     -14.7638      2.00000
    193     -14.7594      2.00000
    194     -14.7455      2.00000
    195     -14.7273      2.00000
    196     -14.5775      2.00000
    197     -14.5375      2.00000
    198     -14.4553      2.00000
    199      -6.8802      2.00000
    200      -5.5160      2.00000
    201      -5.2718      2.00000
    202      -5.2068      2.00000
    203      -5.1641      2.00000
    204      -5.1140      2.00000
    205      -4.9895      2.00000
    206      -4.9572      2.00000
    207      -4.9427      2.00000
    208      -4.9253      2.00000
    209      -4.9128      2.00000
    210      -4.8161      2.00000
    211      -4.7382      2.00000
    212      -4.7315      2.00000
    213      -4.6795      2.00000
    214      -4.6697      2.00000
    215      -4.6461      2.00000
    216      -4.5927      2.00000
    217      -4.5888      2.00000
    218      -3.6505      2.00000
    219      -3.3471      2.00000
    220      -3.3192      2.00000
    221      -3.2326      2.00000
    222      -3.1616      2.00000
    223      -3.0886      2.00000
    224      -3.0826      2.00000
    225      -3.0673      2.00000
    226      -3.0632      2.00000
    227      -3.0333      2.00000
    228      -3.0032      2.00000
    229      -2.9510      2.00000
    230      -2.9356      2.00000
    231      -2.9103      2.00000
    232      -2.8897      2.00000
    233      -2.8559      2.00000
    234      -2.8494      2.00000
    235      -2.8364      2.00000
    236      -2.8337      2.00000
    237      -2.8187      2.00000
    238      -2.8080      2.00000
    239      -2.7905      2.00000
    240      -2.7818      2.00000
    241      -2.7597      2.00000
    242      -2.7498      2.00000
    243      -2.7286      2.00000
    244      -2.7173      2.00000
    245      -2.6701      2.00000
    246      -2.6629      2.00000
    247      -2.6557      2.00000
    248      -2.6340      2.00000
    249      -2.6282      2.00000
    250      -2.6126      2.00000
    251      -2.6034      2.00000
    252      -2.5709      2.00000
    253      -2.5598      2.00000
    254      -2.5330      2.00000
    255      -2.5301      2.00000
    256      -2.5215      2.00000
    257      -2.4740      2.00000
    258      -2.4623      2.00000
    259      -2.4497      2.00000
    260      -2.4421      2.00000
    261      -2.3690      2.00000
    262      -2.3577      2.00000
    263      -2.3519      2.00000
    264      -2.3481      2.00000
    265      -2.3338      2.00000
    266      -2.3100      2.00000
    267      -2.2952      2.00000
    268      -2.2856      2.00000
    269      -2.2790      2.00000
    270      -2.2054      2.00000
    271      -2.1976      2.00000
    272      -2.1917      2.00000
    273      -2.1681      2.00000
    274      -2.1666      2.00000
    275      -2.1191      2.00000
    276      -1.9682      2.00000
    277      -1.6980      2.00000
    278      -1.6543      2.00000
    279      -1.3416      2.00000
    280      -1.2660      2.00000
    281      -1.1057      2.00000
    282      -1.0842      2.00000
    283      -1.0363      2.00000
    284      -1.0071      2.00000
    285      -0.9279      2.00000
    286      -0.9001      2.00000
    287      -0.8784      2.00000
    288      -0.8545      2.00000
    289      -0.8400      2.00000
    290      -0.8177      2.00000
    291      -0.7582      2.00000
    292      -0.7553      2.00000
    293      -0.7288      2.00000
    294      -0.7028      2.00000
    295      -0.6838      2.00000
    296      -0.6670      2.00000
    297      -0.6383      2.00000
    298      -0.6225      2.00000
    299      -0.6035      2.00000
    300      -0.5906      2.00000
    301      -0.5857      2.00000
    302      -0.5721      2.00000
    303      -0.5353      2.00000
    304      -0.5252      2.00000
    305      -0.5182      2.00000
    306      -0.5092      2.00000
    307      -0.4504      2.00000
    308      -0.4362      2.00000
    309      -0.4189      2.00000
    310      -0.4106      2.00000
    311      -0.4098      2.00000
    312      -0.3990      2.00000
    313      -0.3977      2.00000
    314      -0.3782      2.00000
    315      -0.3638      2.00000
    316      -0.3518      2.00000
    317      -0.3069      2.00000
    318      -0.2921      2.00000
    319      -0.2814      2.00000
    320      -0.2752      2.00000
    321      -0.2500      2.00000
    322      -0.2414      2.00000
    323      -0.2360      2.00000
    324      -0.2323      2.00000
    325      -0.1796      2.00000
    326      -0.1765      2.00000
    327      -0.1489      2.00000
    328      -0.1267      2.00000
    329      -0.1098      2.00000
    330      -0.0995      2.00000
    331      -0.0961      2.00000
    332      -0.0858      2.00000
    333      -0.0700      2.00000
    334      -0.0658      2.00000
    335      -0.0366      2.00000
    336       0.0015      2.00000
    337       0.0049      2.00000
    338       0.0219      2.00000
    339       0.0851      2.00000
    340       0.1065      2.00000
    341       0.1185      2.00000
    342       0.1256      2.00000
    343       0.1414      2.00000
    344       0.1575      2.00000
    345       0.1905      2.00000
    346       0.2092      2.00000
    347       0.2206      2.00000
    348       0.2355      2.00000
    349       0.2577      2.00000
    350       0.2634      2.00000
    351       0.2801      2.00000
    352       0.2879      2.00000
    353       0.3026      2.00000
    354       0.3167      2.00000
    355       0.3708      2.00000
    356       0.3714      2.00000
    357       0.4014      2.00000
    358       0.4053      2.00000
    359       0.4219      2.00000
    360       0.4314      2.00000
    361       0.4436      2.00000
    362       0.4491      2.00000
    363       0.5210      2.00000
    364       0.5232      2.00000
    365       0.5674      2.00000
    366       0.6465      2.00000
    367       0.6496      2.00000
    368       0.7664      2.00000
    369       0.7780      2.00000
    370       0.8525      2.00000
    371       0.8910      2.00000
    372       0.8970      2.00000
    373       0.9364      2.00000
    374       0.9700      2.00000
    375       0.9931      2.00000
    376       1.0124      2.00000
    377       1.0371      2.00000
    378       1.0425      2.00000
    379       1.0614      2.00000
    380       1.0882      2.00000
    381       1.1056      2.00000
    382       1.1216      2.00000
    383       1.1333      2.00000
    384       1.1539      2.00000
    385       1.1641      2.00000
    386       1.1671      2.00000
    387       1.2051      2.00000
    388       1.2212      2.00000
    389       1.2388      2.00000
    390       1.2468      2.00000
    391       1.2540      2.00000
    392       1.2706      2.00000
    393       1.2848      2.00000
    394       1.2898      2.00000
    395       1.3291      2.00000
    396       1.3474      2.00000
    397       1.3680      2.00000
    398       1.3961      2.00000
    399       1.4257      2.00000
    400       1.4373      2.00000
    401       1.4425      2.00000
    402       1.4588      2.00000
    403       1.4681      2.00000
    404       1.4727      2.00000
    405       1.4783      2.00000
    406       1.4974      2.00000
    407       1.5060      2.00000
    408       1.5404      2.00000
    409       1.5594      2.00000
    410       1.5681      2.00000
    411       1.5740      2.00000
    412       1.5870      2.00000
    413       1.5989      2.00000
    414       1.6035      2.00000
    415       1.6481      2.00000
    416       1.6517      2.00000
    417       1.6609      2.00000
    418       1.6889      2.00000
    419       1.7107      2.00000
    420       1.7398      2.00000
    421       1.7516      2.00000
    422       1.7787      2.00000
    423       1.7980      2.00000
    424       1.8185      2.00000
    425       1.8271      2.00000
    426       1.8783      2.00000
    427       1.9100      2.00000
    428       1.9128      2.00000
    429       1.9214      2.00000
    430       1.9883      2.00000
    431       1.9908      2.00000
    432       2.0066      2.00000
    433       6.8054      0.00000
    434       7.5856      0.00000
    435       7.7304      0.00000
    436       8.0727      0.00000
    437       8.1396      0.00000
    438       8.1729      0.00000
    439       8.2107      0.00000
    440       8.4224      0.00000
    441       8.4681      0.00000
    442       8.4727      0.00000
    443       8.5396      0.00000
    444       8.5465      0.00000
    445       8.5490      0.00000
    446       8.5731      0.00000
    447       8.5887      0.00000
    448       8.6115      0.00000
    449       8.6509      0.00000
    450       8.6769      0.00000
    451       8.7107      0.00000
    452       8.7388      0.00000
    453       8.7565      0.00000
    454       8.7675      0.00000
    455       8.8374      0.00000
    456       8.8493      0.00000
    457       8.8635      0.00000
    458       8.8960      0.00000
    459       8.9167      0.00000
    460       8.9342      0.00000
    461       8.9387      0.00000
    462       8.9505      0.00000
    463       8.9528      0.00000
    464       8.9721      0.00000
    465       8.9913      0.00000
    466       9.0072      0.00000
    467       9.0284      0.00000
    468       9.0608      0.00000
    469       9.0941      0.00000
    470       9.1359      0.00000
    471       9.1501      0.00000
    472       9.1579      0.00000
    473       9.1739      0.00000
    474       9.2005      0.00000
    475       9.2147      0.00000
    476       9.2293      0.00000
    477       9.2557      0.00000
    478       9.2730      0.00000
    479       9.2803      0.00000
    480       9.2899      0.00000
    481       9.3017      0.00000
    482       9.3114      0.00000
    483       9.3238      0.00000
    484       9.3360      0.00000
    485       9.3634      0.00000
    486       9.3754      0.00000
    487       9.4026      0.00000
    488       9.4402      0.00000
    489       9.4406      0.00000
    490       9.4508      0.00000
    491       9.4602      0.00000
    492       9.4775      0.00000
    493       9.4901      0.00000
    494       9.4962      0.00000
    495       9.5112      0.00000
    496       9.5213      0.00000
    497       9.5286      0.00000
    498       9.5468      0.00000
    499       9.5846      0.00000
    500       9.5940      0.00000
    501       9.5985      0.00000
    502       9.6262      0.00000
    503       9.6321      0.00000
    504       9.6457      0.00000
    505       9.6588      0.00000
    506       9.6711      0.00000
    507       9.6780      0.00000
    508       9.6999      0.00000
    509       9.7059      0.00000
    510       9.7328      0.00000
    511       9.7446      0.00000
    512       9.7549      0.00000
    513       9.7661      0.00000
    514       9.7682      0.00000
    515       9.7957      0.00000
    516       9.8041      0.00000
    517       9.8148      0.00000
    518       9.8353      0.00000
    519       9.8480      0.00000
    520       9.8563      0.00000
    521       9.8773      0.00000
    522       9.8917      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3375      2.00000
      2     -36.2557      2.00000
      3     -36.2356      2.00000
      4     -36.1566      2.00000
      5     -36.1526      2.00000
      6     -36.1489      2.00000
      7     -36.1218      2.00000
      8     -35.9781      2.00000
      9     -35.9708      2.00000
     10     -35.9140      2.00000
     11     -35.8477      2.00000
     12     -35.8211      2.00000
     13     -35.8028      2.00000
     14     -35.8003      2.00000
     15     -35.7613      2.00000
     16     -35.7310      2.00000
     17     -35.7113      2.00000
     18     -35.7007      2.00000
     19     -35.6982      2.00000
     20     -35.6935      2.00000
     21     -35.6401      2.00000
     22     -35.5537      2.00000
     23     -35.5490      2.00000
     24     -35.5475      2.00000
     25     -35.5181      2.00000
     26     -35.5025      2.00000
     27     -35.4979      2.00000
     28     -35.4428      2.00000
     29     -35.4386      2.00000
     30     -35.4335      2.00000
     31     -19.1696      2.00000
     32     -18.6729      2.00000
     33     -18.5269      2.00000
     34     -18.4596      2.00000
     35     -18.3862      2.00000
     36     -18.3365      2.00000
     37     -18.3178      2.00000
     38     -18.2696      2.00000
     39     -18.2304      2.00000
     40     -18.1922      2.00000
     41     -18.1178      2.00000
     42     -18.0966      2.00000
     43     -18.0573      2.00000
     44     -18.0361      2.00000
     45     -18.0093      2.00000
     46     -17.9976      2.00000
     47     -17.9752      2.00000
     48     -17.9079      2.00000
     49     -17.8559      2.00000
     50     -17.6377      2.00000
     51     -17.6284      2.00000
     52     -17.5340      2.00000
     53     -17.4907      2.00000
     54     -17.4814      2.00000
     55     -17.4591      2.00000
     56     -17.4413      2.00000
     57     -17.3900      2.00000
     58     -17.3708      2.00000
     59     -17.3329      2.00000
     60     -17.3278      2.00000
     61     -17.3230      2.00000
     62     -17.3003      2.00000
     63     -17.2845      2.00000
     64     -17.2535      2.00000
     65     -17.2358      2.00000
     66     -17.2210      2.00000
     67     -17.2060      2.00000
     68     -17.1919      2.00000
     69     -17.1875      2.00000
     70     -17.1727      2.00000
     71     -17.1625      2.00000
     72     -17.1529      2.00000
     73     -17.1260      2.00000
     74     -17.1029      2.00000
     75     -17.0952      2.00000
     76     -17.0851      2.00000
     77     -17.0734      2.00000
     78     -17.0586      2.00000
     79     -17.0581      2.00000
     80     -17.0412      2.00000
     81     -17.0315      2.00000
     82     -17.0185      2.00000
     83     -17.0167      2.00000
     84     -17.0033      2.00000
     85     -16.9845      2.00000
     86     -16.9778      2.00000
     87     -16.9733      2.00000
     88     -16.9569      2.00000
     89     -16.9500      2.00000
     90     -16.9369      2.00000
     91     -16.9312      2.00000
     92     -16.9194      2.00000
     93     -16.9106      2.00000
     94     -16.8904      2.00000
     95     -16.8873      2.00000
     96     -16.8759      2.00000
     97     -16.8667      2.00000
     98     -16.8552      2.00000
     99     -16.8505      2.00000
    100     -16.8415      2.00000
    101     -16.8229      2.00000
    102     -16.8138      2.00000
    103     -16.8113      2.00000
    104     -16.7975      2.00000
    105     -16.7842      2.00000
    106     -16.7778      2.00000
    107     -16.7673      2.00000
    108     -16.7642      2.00000
    109     -16.7509      2.00000
    110     -16.7424      2.00000
    111     -16.7372      2.00000
    112     -16.7214      2.00000
    113     -16.7162      2.00000
    114     -16.7063      2.00000
    115     -16.6996      2.00000
    116     -16.6964      2.00000
    117     -16.6848      2.00000
    118     -16.6758      2.00000
    119     -16.6597      2.00000
    120     -16.6377      2.00000
    121     -16.6281      2.00000
    122     -16.6205      2.00000
    123     -16.6038      2.00000
    124     -16.5883      2.00000
    125     -16.5865      2.00000
    126     -16.5807      2.00000
    127     -16.5747      2.00000
    128     -16.5591      2.00000
    129     -16.5495      2.00000
    130     -16.5451      2.00000
    131     -16.5347      2.00000
    132     -16.4944      2.00000
    133     -16.4726      2.00000
    134     -16.4451      2.00000
    135     -16.4354      2.00000
    136     -16.4101      2.00000
    137     -16.3977      2.00000
    138     -16.3682      2.00000
    139     -16.3444      2.00000
    140     -15.7657      2.00000
    141     -15.7030      2.00000
    142     -15.6701      2.00000
    143     -15.6277      2.00000
    144     -15.5532      2.00000
    145     -15.5030      2.00000
    146     -15.4837      2.00000
    147     -15.4601      2.00000
    148     -15.4427      2.00000
    149     -15.4087      2.00000
    150     -15.3783      2.00000
    151     -15.3733      2.00000
    152     -15.3613      2.00000
    153     -15.3486      2.00000
    154     -15.3322      2.00000
    155     -15.3069      2.00000
    156     -15.2946      2.00000
    157     -15.2856      2.00000
    158     -15.2453      2.00000
    159     -15.2270      2.00000
    160     -15.2166      2.00000
    161     -15.2097      2.00000
    162     -15.1980      2.00000
    163     -15.1887      2.00000
    164     -15.1791      2.00000
    165     -15.1753      2.00000
    166     -15.1677      2.00000
    167     -15.1487      2.00000
    168     -15.1389      2.00000
    169     -15.1179      2.00000
    170     -15.0956      2.00000
    171     -15.0761      2.00000
    172     -15.0725      2.00000
    173     -15.0535      2.00000
    174     -15.0434      2.00000
    175     -15.0344      2.00000
    176     -15.0146      2.00000
    177     -15.0041      2.00000
    178     -14.9849      2.00000
    179     -14.9771      2.00000
    180     -14.9572      2.00000
    181     -14.9312      2.00000
    182     -14.9195      2.00000
    183     -14.9145      2.00000
    184     -14.8964      2.00000
    185     -14.8849      2.00000
    186     -14.8680      2.00000
    187     -14.8549      2.00000
    188     -14.8446      2.00000
    189     -14.8253      2.00000
    190     -14.7972      2.00000
    191     -14.7731      2.00000
    192     -14.7698      2.00000
    193     -14.7552      2.00000
    194     -14.7302      2.00000
    195     -14.7151      2.00000
    196     -14.5660      2.00000
    197     -14.5265      2.00000
    198     -14.4588      2.00000
    199      -6.8809      2.00000
    200      -5.4357      2.00000
    201      -5.3177      2.00000
    202      -5.2262      2.00000
    203      -5.0958      2.00000
    204      -5.0726      2.00000
    205      -5.0028      2.00000
    206      -4.9776      2.00000
    207      -4.9595      2.00000
    208      -4.9308      2.00000
    209      -4.8823      2.00000
    210      -4.8018      2.00000
    211      -4.7931      2.00000
    212      -4.7493      2.00000
    213      -4.7022      2.00000
    214      -4.6783      2.00000
    215      -4.6617      2.00000
    216      -4.6042      2.00000
    217      -4.5371      2.00000
    218      -3.7788      2.00000
    219      -3.4337      2.00000
    220      -3.3950      2.00000
    221      -3.2730      2.00000
    222      -3.1962      2.00000
    223      -3.1406      2.00000
    224      -3.1119      2.00000
    225      -3.0985      2.00000
    226      -3.0795      2.00000
    227      -3.0532      2.00000
    228      -3.0148      2.00000
    229      -2.9836      2.00000
    230      -2.9639      2.00000
    231      -2.9575      2.00000
    232      -2.9341      2.00000
    233      -2.9303      2.00000
    234      -2.9048      2.00000
    235      -2.8613      2.00000
    236      -2.8142      2.00000
    237      -2.7897      2.00000
    238      -2.7798      2.00000
    239      -2.7739      2.00000
    240      -2.7587      2.00000
    241      -2.7352      2.00000
    242      -2.7288      2.00000
    243      -2.7215      2.00000
    244      -2.7013      2.00000
    245      -2.6859      2.00000
    246      -2.6709      2.00000
    247      -2.6563      2.00000
    248      -2.6334      2.00000
    249      -2.6274      2.00000
    250      -2.5910      2.00000
    251      -2.5891      2.00000
    252      -2.5759      2.00000
    253      -2.5648      2.00000
    254      -2.5386      2.00000
    255      -2.5144      2.00000
    256      -2.4930      2.00000
    257      -2.4817      2.00000
    258      -2.4497      2.00000
    259      -2.4449      2.00000
    260      -2.4015      2.00000
    261      -2.3828      2.00000
    262      -2.3716      2.00000
    263      -2.3428      2.00000
    264      -2.3352      2.00000
    265      -2.2840      2.00000
    266      -2.2690      2.00000
    267      -2.2442      2.00000
    268      -2.2198      2.00000
    269      -2.1987      2.00000
    270      -2.1905      2.00000
    271      -2.1748      2.00000
    272      -2.1449      2.00000
    273      -2.1193      2.00000
    274      -2.0873      2.00000
    275      -2.0444      2.00000
    276      -1.9650      2.00000
    277      -1.7127      2.00000
    278      -1.6485      2.00000
    279      -1.2034      2.00000
    280      -1.1328      2.00000
    281      -1.0831      2.00000
    282      -1.0671      2.00000
    283      -0.9847      2.00000
    284      -0.9801      2.00000
    285      -0.9539      2.00000
    286      -0.8609      2.00000
    287      -0.8442      2.00000
    288      -0.8303      2.00000
    289      -0.7951      2.00000
    290      -0.7790      2.00000
    291      -0.7545      2.00000
    292      -0.7373      2.00000
    293      -0.7242      2.00000
    294      -0.7071      2.00000
    295      -0.6923      2.00000
    296      -0.6742      2.00000
    297      -0.6569      2.00000
    298      -0.6424      2.00000
    299      -0.6131      2.00000
    300      -0.6085      2.00000
    301      -0.5957      2.00000
    302      -0.5629      2.00000
    303      -0.5507      2.00000
    304      -0.5415      2.00000
    305      -0.5098      2.00000
    306      -0.4908      2.00000
    307      -0.4681      2.00000
    308      -0.4604      2.00000
    309      -0.4408      2.00000
    310      -0.4250      2.00000
    311      -0.3951      2.00000
    312      -0.3719      2.00000
    313      -0.3643      2.00000
    314      -0.3596      2.00000
    315      -0.3453      2.00000
    316      -0.3331      2.00000
    317      -0.3046      2.00000
    318      -0.2997      2.00000
    319      -0.2903      2.00000
    320      -0.2839      2.00000
    321      -0.2599      2.00000
    322      -0.2357      2.00000
    323      -0.2264      2.00000
    324      -0.2233      2.00000
    325      -0.2146      2.00000
    326      -0.1974      2.00000
    327      -0.1763      2.00000
    328      -0.1553      2.00000
    329      -0.1486      2.00000
    330      -0.1302      2.00000
    331      -0.1185      2.00000
    332      -0.1117      2.00000
    333      -0.0738      2.00000
    334      -0.0633      2.00000
    335      -0.0473      2.00000
    336      -0.0087      2.00000
    337       0.0111      2.00000
    338       0.0149      2.00000
    339       0.0403      2.00000
    340       0.0454      2.00000
    341       0.0645      2.00000
    342       0.0864      2.00000
    343       0.0955      2.00000
    344       0.1194      2.00000
    345       0.1555      2.00000
    346       0.1725      2.00000
    347       0.2007      2.00000
    348       0.2193      2.00000
    349       0.2334      2.00000
    350       0.2410      2.00000
    351       0.2574      2.00000
    352       0.2810      2.00000
    353       0.3044      2.00000
    354       0.3342      2.00000
    355       0.3461      2.00000
    356       0.3765      2.00000
    357       0.4136      2.00000
    358       0.4251      2.00000
    359       0.4605      2.00000
    360       0.4740      2.00000
    361       0.4883      2.00000
    362       0.5301      2.00000
    363       0.5503      2.00000
    364       0.5630      2.00000
    365       0.6484      2.00000
    366       0.6796      2.00000
    367       0.6977      2.00000
    368       0.7179      2.00000
    369       0.7224      2.00000
    370       0.7904      2.00000
    371       0.8532      2.00000
    372       0.8837      2.00000
    373       0.9334      2.00000
    374       0.9607      2.00000
    375       0.9886      2.00000
    376       1.0239      2.00000
    377       1.0620      2.00000
    378       1.0822      2.00000
    379       1.1006      2.00000
    380       1.1072      2.00000
    381       1.1242      2.00000
    382       1.1435      2.00000
    383       1.1543      2.00000
    384       1.1638      2.00000
    385       1.2075      2.00000
    386       1.2215      2.00000
    387       1.2306      2.00000
    388       1.2499      2.00000
    389       1.2548      2.00000
    390       1.2597      2.00000
    391       1.2835      2.00000
    392       1.2886      2.00000
    393       1.3011      2.00000
    394       1.3164      2.00000
    395       1.3353      2.00000
    396       1.3522      2.00000
    397       1.3673      2.00000
    398       1.3903      2.00000
    399       1.3992      2.00000
    400       1.4164      2.00000
    401       1.4253      2.00000
    402       1.4410      2.00000
    403       1.4538      2.00000
    404       1.4704      2.00000
    405       1.4759      2.00000
    406       1.4888      2.00000
    407       1.4898      2.00000
    408       1.5104      2.00000
    409       1.5140      2.00000
    410       1.5404      2.00000
    411       1.5541      2.00000
    412       1.5699      2.00000
    413       1.5956      2.00000
    414       1.6015      2.00000
    415       1.6167      2.00000
    416       1.6256      2.00000
    417       1.6408      2.00000
    418       1.6529      2.00000
    419       1.6911      2.00000
    420       1.7046      2.00000
    421       1.7173      2.00000
    422       1.7402      2.00000
    423       1.7654      2.00000
    424       1.7798      2.00000
    425       1.7936      2.00000
    426       1.8126      2.00000
    427       1.8349      2.00000
    428       1.8795      2.00000
    429       1.9317      2.00000
    430       1.9624      2.00000
    431       1.9934      2.00000
    432       2.0425      2.00000
    433       7.2267      0.00000
    434       7.9338      0.00000
    435       7.9847      0.00000
    436       8.0771      0.00000
    437       8.0992      0.00000
    438       8.1742      0.00000
    439       8.2435      0.00000
    440       8.3134      0.00000
    441       8.3750      0.00000
    442       8.4547      0.00000
    443       8.4722      0.00000
    444       8.5123      0.00000
    445       8.5490      0.00000
    446       8.5675      0.00000
    447       8.5917      0.00000
    448       8.6044      0.00000
    449       8.6470      0.00000
    450       8.6893      0.00000
    451       8.7021      0.00000
    452       8.7301      0.00000
    453       8.7611      0.00000
    454       8.7988      0.00000
    455       8.8169      0.00000
    456       8.8318      0.00000
    457       8.8603      0.00000
    458       8.8784      0.00000
    459       8.9064      0.00000
    460       8.9087      0.00000
    461       8.9357      0.00000
    462       8.9766      0.00000
    463       8.9972      0.00000
    464       9.0128      0.00000
    465       9.0217      0.00000
    466       9.0339      0.00000
    467       9.0790      0.00000
    468       9.0926      0.00000
    469       9.1091      0.00000
    470       9.1271      0.00000
    471       9.1489      0.00000
    472       9.1663      0.00000
    473       9.1868      0.00000
    474       9.1882      0.00000
    475       9.2031      0.00000
    476       9.2169      0.00000
    477       9.2254      0.00000
    478       9.2594      0.00000
    479       9.2609      0.00000
    480       9.2699      0.00000
    481       9.2918      0.00000
    482       9.3121      0.00000
    483       9.3182      0.00000
    484       9.3348      0.00000
    485       9.3639      0.00000
    486       9.3705      0.00000
    487       9.3875      0.00000
    488       9.4015      0.00000
    489       9.4059      0.00000
    490       9.4109      0.00000
    491       9.4177      0.00000
    492       9.4405      0.00000
    493       9.4609      0.00000
    494       9.4689      0.00000
    495       9.4907      0.00000
    496       9.5177      0.00000
    497       9.5241      0.00000
    498       9.5408      0.00000
    499       9.5496      0.00000
    500       9.5632      0.00000
    501       9.5730      0.00000
    502       9.5957      0.00000
    503       9.6042      0.00000
    504       9.6114      0.00000
    505       9.6164      0.00000
    506       9.6473      0.00000
    507       9.6524      0.00000
    508       9.6720      0.00000
    509       9.6804      0.00000
    510       9.6886      0.00000
    511       9.6923      0.00000
    512       9.7085      0.00000
    513       9.7200      0.00000
    514       9.7272      0.00000
    515       9.7677      0.00000
    516       9.7792      0.00000
    517       9.8057      0.00000
    518       9.8144      0.00000
    519       9.8256      0.00000
    520       9.8365      0.00000
    521       9.8478      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3375      2.00000
      2     -36.2557      2.00000
      3     -36.2356      2.00000
      4     -36.1565      2.00000
      5     -36.1526      2.00000
      6     -36.1489      2.00000
      7     -36.1218      2.00000
      8     -35.9781      2.00000
      9     -35.9708      2.00000
     10     -35.9140      2.00000
     11     -35.8477      2.00000
     12     -35.8211      2.00000
     13     -35.8028      2.00000
     14     -35.8003      2.00000
     15     -35.7613      2.00000
     16     -35.7310      2.00000
     17     -35.7113      2.00000
     18     -35.7007      2.00000
     19     -35.6982      2.00000
     20     -35.6935      2.00000
     21     -35.6401      2.00000
     22     -35.5537      2.00000
     23     -35.5490      2.00000
     24     -35.5475      2.00000
     25     -35.5181      2.00000
     26     -35.5025      2.00000
     27     -35.4979      2.00000
     28     -35.4428      2.00000
     29     -35.4386      2.00000
     30     -35.4335      2.00000
     31     -19.1684      2.00000
     32     -18.6645      2.00000
     33     -18.5582      2.00000
     34     -18.4404      2.00000
     35     -18.3751      2.00000
     36     -18.3412      2.00000
     37     -18.3344      2.00000
     38     -18.2556      2.00000
     39     -18.2315      2.00000
     40     -18.1941      2.00000
     41     -18.1253      2.00000
     42     -18.0967      2.00000
     43     -18.0484      2.00000
     44     -18.0296      2.00000
     45     -18.0111      2.00000
     46     -17.9941      2.00000
     47     -17.9788      2.00000
     48     -17.9192      2.00000
     49     -17.8510      2.00000
     50     -17.6258      2.00000
     51     -17.6175      2.00000
     52     -17.5536      2.00000
     53     -17.4879      2.00000
     54     -17.4686      2.00000
     55     -17.4468      2.00000
     56     -17.4369      2.00000
     57     -17.3971      2.00000
     58     -17.3895      2.00000
     59     -17.3479      2.00000
     60     -17.3291      2.00000
     61     -17.3184      2.00000
     62     -17.3068      2.00000
     63     -17.2671      2.00000
     64     -17.2529      2.00000
     65     -17.2454      2.00000
     66     -17.2235      2.00000
     67     -17.2076      2.00000
     68     -17.1996      2.00000
     69     -17.1909      2.00000
     70     -17.1809      2.00000
     71     -17.1699      2.00000
     72     -17.1346      2.00000
     73     -17.1179      2.00000
     74     -17.0992      2.00000
     75     -17.0895      2.00000
     76     -17.0760      2.00000
     77     -17.0704      2.00000
     78     -17.0645      2.00000
     79     -17.0552      2.00000
     80     -17.0464      2.00000
     81     -17.0363      2.00000
     82     -17.0194      2.00000
     83     -17.0088      2.00000
     84     -17.0039      2.00000
     85     -16.9877      2.00000
     86     -16.9794      2.00000
     87     -16.9740      2.00000
     88     -16.9665      2.00000
     89     -16.9522      2.00000
     90     -16.9490      2.00000
     91     -16.9357      2.00000
     92     -16.9252      2.00000
     93     -16.8982      2.00000
     94     -16.8836      2.00000
     95     -16.8790      2.00000
     96     -16.8754      2.00000
     97     -16.8639      2.00000
     98     -16.8550      2.00000
     99     -16.8443      2.00000
    100     -16.8351      2.00000
    101     -16.8252      2.00000
    102     -16.8156      2.00000
    103     -16.8016      2.00000
    104     -16.7991      2.00000
    105     -16.7873      2.00000
    106     -16.7832      2.00000
    107     -16.7760      2.00000
    108     -16.7602      2.00000
    109     -16.7575      2.00000
    110     -16.7499      2.00000
    111     -16.7423      2.00000
    112     -16.7320      2.00000
    113     -16.7123      2.00000
    114     -16.7037      2.00000
    115     -16.7006      2.00000
    116     -16.6968      2.00000
    117     -16.6841      2.00000
    118     -16.6658      2.00000
    119     -16.6582      2.00000
    120     -16.6361      2.00000
    121     -16.6263      2.00000
    122     -16.6204      2.00000
    123     -16.6031      2.00000
    124     -16.5912      2.00000
    125     -16.5832      2.00000
    126     -16.5779      2.00000
    127     -16.5725      2.00000
    128     -16.5581      2.00000
    129     -16.5508      2.00000
    130     -16.5448      2.00000
    131     -16.5324      2.00000
    132     -16.4956      2.00000
    133     -16.4735      2.00000
    134     -16.4480      2.00000
    135     -16.4364      2.00000
    136     -16.4063      2.00000
    137     -16.3975      2.00000
    138     -16.3722      2.00000
    139     -16.3418      2.00000
    140     -15.7493      2.00000
    141     -15.7024      2.00000
    142     -15.6567      2.00000
    143     -15.6375      2.00000
    144     -15.5561      2.00000
    145     -15.5084      2.00000
    146     -15.5022      2.00000
    147     -15.4618      2.00000
    148     -15.4232      2.00000
    149     -15.4080      2.00000
    150     -15.3875      2.00000
    151     -15.3789      2.00000
    152     -15.3653      2.00000
    153     -15.3490      2.00000
    154     -15.3280      2.00000
    155     -15.3192      2.00000
    156     -15.2906      2.00000
    157     -15.2784      2.00000
    158     -15.2466      2.00000
    159     -15.2348      2.00000
    160     -15.2199      2.00000
    161     -15.2001      2.00000
    162     -15.1950      2.00000
    163     -15.1833      2.00000
    164     -15.1807      2.00000
    165     -15.1759      2.00000
    166     -15.1645      2.00000
    167     -15.1549      2.00000
    168     -15.1386      2.00000
    169     -15.1134      2.00000
    170     -15.1010      2.00000
    171     -15.0853      2.00000
    172     -15.0699      2.00000
    173     -15.0539      2.00000
    174     -15.0447      2.00000
    175     -15.0297      2.00000
    176     -15.0072      2.00000
    177     -14.9976      2.00000
    178     -14.9883      2.00000
    179     -14.9738      2.00000
    180     -14.9555      2.00000
    181     -14.9344      2.00000
    182     -14.9221      2.00000
    183     -14.9102      2.00000
    184     -14.8981      2.00000
    185     -14.8911      2.00000
    186     -14.8662      2.00000
    187     -14.8550      2.00000
    188     -14.8410      2.00000
    189     -14.8311      2.00000
    190     -14.7921      2.00000
    191     -14.7713      2.00000
    192     -14.7674      2.00000
    193     -14.7621      2.00000
    194     -14.7299      2.00000
    195     -14.7149      2.00000
    196     -14.5666      2.00000
    197     -14.5263      2.00000
    198     -14.4588      2.00000
    199      -6.8807      2.00000
    200      -5.4127      2.00000
    201      -5.3037      2.00000
    202      -5.2739      2.00000
    203      -5.1031      2.00000
    204      -5.0653      2.00000
    205      -5.0053      2.00000
    206      -4.9626      2.00000
    207      -4.9535      2.00000
    208      -4.9366      2.00000
    209      -4.8842      2.00000
    210      -4.8016      2.00000
    211      -4.7920      2.00000
    212      -4.7480      2.00000
    213      -4.6989      2.00000
    214      -4.6763      2.00000
    215      -4.6648      2.00000
    216      -4.6068      2.00000
    217      -4.5375      2.00000
    218      -3.7039      2.00000
    219      -3.5000      2.00000
    220      -3.3854      2.00000
    221      -3.2706      2.00000
    222      -3.2418      2.00000
    223      -3.1456      2.00000
    224      -3.1292      2.00000
    225      -3.0931      2.00000
    226      -3.0699      2.00000
    227      -3.0435      2.00000
    228      -3.0133      2.00000
    229      -2.9894      2.00000
    230      -2.9754      2.00000
    231      -2.9678      2.00000
    232      -2.9597      2.00000
    233      -2.9122      2.00000
    234      -2.8935      2.00000
    235      -2.8759      2.00000
    236      -2.8073      2.00000
    237      -2.7990      2.00000
    238      -2.7872      2.00000
    239      -2.7556      2.00000
    240      -2.7408      2.00000
    241      -2.7282      2.00000
    242      -2.7213      2.00000
    243      -2.7147      2.00000
    244      -2.7018      2.00000
    245      -2.6953      2.00000
    246      -2.6824      2.00000
    247      -2.6601      2.00000
    248      -2.6474      2.00000
    249      -2.6196      2.00000
    250      -2.6025      2.00000
    251      -2.5925      2.00000
    252      -2.5599      2.00000
    253      -2.5496      2.00000
    254      -2.5455      2.00000
    255      -2.5150      2.00000
    256      -2.4971      2.00000
    257      -2.4767      2.00000
    258      -2.4491      2.00000
    259      -2.4415      2.00000
    260      -2.3947      2.00000
    261      -2.3890      2.00000
    262      -2.3759      2.00000
    263      -2.3385      2.00000
    264      -2.3324      2.00000
    265      -2.2960      2.00000
    266      -2.2720      2.00000
    267      -2.2292      2.00000
    268      -2.2140      2.00000
    269      -2.1995      2.00000
    270      -2.1801      2.00000
    271      -2.1687      2.00000
    272      -2.1392      2.00000
    273      -2.1212      2.00000
    274      -2.0890      2.00000
    275      -2.0443      2.00000
    276      -1.9650      2.00000
    277      -1.6905      2.00000
    278      -1.6481      2.00000
    279      -1.1995      2.00000
    280      -1.1518      2.00000
    281      -1.0895      2.00000
    282      -1.0713      2.00000
    283      -0.9961      2.00000
    284      -0.9593      2.00000
    285      -0.9361      2.00000
    286      -0.8946      2.00000
    287      -0.8523      2.00000
    288      -0.8270      2.00000
    289      -0.7957      2.00000
    290      -0.7800      2.00000
    291      -0.7491      2.00000
    292      -0.7281      2.00000
    293      -0.7235      2.00000
    294      -0.7149      2.00000
    295      -0.6843      2.00000
    296      -0.6654      2.00000
    297      -0.6512      2.00000
    298      -0.6430      2.00000
    299      -0.6287      2.00000
    300      -0.6154      2.00000
    301      -0.5881      2.00000
    302      -0.5631      2.00000
    303      -0.5420      2.00000
    304      -0.5355      2.00000
    305      -0.5337      2.00000
    306      -0.4904      2.00000
    307      -0.4770      2.00000
    308      -0.4589      2.00000
    309      -0.4473      2.00000
    310      -0.4261      2.00000
    311      -0.3924      2.00000
    312      -0.3897      2.00000
    313      -0.3732      2.00000
    314      -0.3576      2.00000
    315      -0.3391      2.00000
    316      -0.3207      2.00000
    317      -0.3101      2.00000
    318      -0.2960      2.00000
    319      -0.2871      2.00000
    320      -0.2688      2.00000
    321      -0.2632      2.00000
    322      -0.2378      2.00000
    323      -0.2321      2.00000
    324      -0.2248      2.00000
    325      -0.2082      2.00000
    326      -0.2024      2.00000
    327      -0.1718      2.00000
    328      -0.1557      2.00000
    329      -0.1441      2.00000
    330      -0.1333      2.00000
    331      -0.1139      2.00000
    332      -0.1000      2.00000
    333      -0.0730      2.00000
    334      -0.0623      2.00000
    335      -0.0305      2.00000
    336      -0.0107      2.00000
    337      -0.0030      2.00000
    338       0.0134      2.00000
    339       0.0348      2.00000
    340       0.0494      2.00000
    341       0.0656      2.00000
    342       0.0741      2.00000
    343       0.0860      2.00000
    344       0.1375      2.00000
    345       0.1620      2.00000
    346       0.1679      2.00000
    347       0.1943      2.00000
    348       0.2137      2.00000
    349       0.2283      2.00000
    350       0.2515      2.00000
    351       0.2550      2.00000
    352       0.2816      2.00000
    353       0.3075      2.00000
    354       0.3340      2.00000
    355       0.3404      2.00000
    356       0.3858      2.00000
    357       0.4060      2.00000
    358       0.4276      2.00000
    359       0.4513      2.00000
    360       0.4807      2.00000
    361       0.4877      2.00000
    362       0.5178      2.00000
    363       0.5513      2.00000
    364       0.5637      2.00000
    365       0.6446      2.00000
    366       0.6796      2.00000
    367       0.6953      2.00000
    368       0.7201      2.00000
    369       0.7263      2.00000
    370       0.7894      2.00000
    371       0.8739      2.00000
    372       0.9097      2.00000
    373       0.9398      2.00000
    374       0.9594      2.00000
    375       1.0029      2.00000
    376       1.0246      2.00000
    377       1.0569      2.00000
    378       1.0773      2.00000
    379       1.0911      2.00000
    380       1.1014      2.00000
    381       1.1109      2.00000
    382       1.1394      2.00000
    383       1.1648      2.00000
    384       1.1841      2.00000
    385       1.1923      2.00000
    386       1.2066      2.00000
    387       1.2375      2.00000
    388       1.2416      2.00000
    389       1.2537      2.00000
    390       1.2593      2.00000
    391       1.2745      2.00000
    392       1.2922      2.00000
    393       1.3088      2.00000
    394       1.3315      2.00000
    395       1.3465      2.00000
    396       1.3485      2.00000
    397       1.3675      2.00000
    398       1.3828      2.00000
    399       1.4050      2.00000
    400       1.4184      2.00000
    401       1.4305      2.00000
    402       1.4401      2.00000
    403       1.4448      2.00000
    404       1.4602      2.00000
    405       1.4685      2.00000
    406       1.4863      2.00000
    407       1.4949      2.00000
    408       1.5011      2.00000
    409       1.5162      2.00000
    410       1.5252      2.00000
    411       1.5557      2.00000
    412       1.5771      2.00000
    413       1.5896      2.00000
    414       1.6101      2.00000
    415       1.6162      2.00000
    416       1.6208      2.00000
    417       1.6383      2.00000
    418       1.6688      2.00000
    419       1.6874      2.00000
    420       1.7088      2.00000
    421       1.7224      2.00000
    422       1.7411      2.00000
    423       1.7565      2.00000
    424       1.7843      2.00000
    425       1.8020      2.00000
    426       1.8130      2.00000
    427       1.8332      2.00000
    428       1.8791      2.00000
    429       1.9303      2.00000
    430       1.9635      2.00000
    431       1.9938      2.00000
    432       2.0411      2.00000
    433       7.2370      0.00000
    434       7.8733      0.00000
    435       8.0011      0.00000
    436       8.0884      0.00000
    437       8.1163      0.00000
    438       8.1357      0.00000
    439       8.2823      0.00000
    440       8.3097      0.00000
    441       8.3784      0.00000
    442       8.4576      0.00000
    443       8.4637      0.00000
    444       8.4971      0.00000
    445       8.5175      0.00000
    446       8.5721      0.00000
    447       8.6202      0.00000
    448       8.6233      0.00000
    449       8.6612      0.00000
    450       8.6870      0.00000
    451       8.7379      0.00000
    452       8.7485      0.00000
    453       8.7604      0.00000
    454       8.7889      0.00000
    455       8.8186      0.00000
    456       8.8385      0.00000
    457       8.8726      0.00000
    458       8.8878      0.00000
    459       8.9120      0.00000
    460       8.9260      0.00000
    461       8.9347      0.00000
    462       8.9612      0.00000
    463       8.9743      0.00000
    464       9.0150      0.00000
    465       9.0221      0.00000
    466       9.0331      0.00000
    467       9.0590      0.00000
    468       9.0922      0.00000
    469       9.1012      0.00000
    470       9.1315      0.00000
    471       9.1403      0.00000
    472       9.1505      0.00000
    473       9.1636      0.00000
    474       9.1825      0.00000
    475       9.1928      0.00000
    476       9.2098      0.00000
    477       9.2240      0.00000
    478       9.2354      0.00000
    479       9.2650      0.00000
    480       9.2764      0.00000
    481       9.2983      0.00000
    482       9.3092      0.00000
    483       9.3256      0.00000
    484       9.3437      0.00000
    485       9.3504      0.00000
    486       9.3578      0.00000
    487       9.3712      0.00000
    488       9.3804      0.00000
    489       9.4036      0.00000
    490       9.4211      0.00000
    491       9.4336      0.00000
    492       9.4415      0.00000
    493       9.4605      0.00000
    494       9.4854      0.00000
    495       9.5058      0.00000
    496       9.5226      0.00000
    497       9.5282      0.00000
    498       9.5381      0.00000
    499       9.5448      0.00000
    500       9.5570      0.00000
    501       9.5761      0.00000
    502       9.5887      0.00000
    503       9.5994      0.00000
    504       9.6081      0.00000
    505       9.6227      0.00000
    506       9.6359      0.00000
    507       9.6502      0.00000
    508       9.6628      0.00000
    509       9.6748      0.00000
    510       9.6882      0.00000
    511       9.6925      0.00000
    512       9.7176      0.00000
    513       9.7308      0.00000
    514       9.7433      0.00000
    515       9.7469      0.00000
    516       9.7675      0.00000
    517       9.8111      0.00000
    518       9.8191      0.00000
    519       9.8332      0.00000
    520       9.8430      0.00000
    521       9.8601      0.00000
    522       9.8706      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3375      2.00000
      2     -36.2557      2.00000
      3     -36.2356      2.00000
      4     -36.1565      2.00000
      5     -36.1526      2.00000
      6     -36.1488      2.00000
      7     -36.1218      2.00000
      8     -35.9781      2.00000
      9     -35.9708      2.00000
     10     -35.9140      2.00000
     11     -35.8477      2.00000
     12     -35.8211      2.00000
     13     -35.8028      2.00000
     14     -35.8003      2.00000
     15     -35.7613      2.00000
     16     -35.7310      2.00000
     17     -35.7113      2.00000
     18     -35.7007      2.00000
     19     -35.6982      2.00000
     20     -35.6935      2.00000
     21     -35.6401      2.00000
     22     -35.5537      2.00000
     23     -35.5490      2.00000
     24     -35.5475      2.00000
     25     -35.5181      2.00000
     26     -35.5025      2.00000
     27     -35.4979      2.00000
     28     -35.4428      2.00000
     29     -35.4386      2.00000
     30     -35.4335      2.00000
     31     -19.1656      2.00000
     32     -18.6568      2.00000
     33     -18.5671      2.00000
     34     -18.4435      2.00000
     35     -18.3903      2.00000
     36     -18.3460      2.00000
     37     -18.2996      2.00000
     38     -18.2780      2.00000
     39     -18.2166      2.00000
     40     -18.2079      2.00000
     41     -18.1284      2.00000
     42     -18.0951      2.00000
     43     -18.0373      2.00000
     44     -18.0323      2.00000
     45     -18.0165      2.00000
     46     -18.0031      2.00000
     47     -17.9797      2.00000
     48     -17.9141      2.00000
     49     -17.8512      2.00000
     50     -17.6509      2.00000
     51     -17.5864      2.00000
     52     -17.5135      2.00000
     53     -17.4851      2.00000
     54     -17.4802      2.00000
     55     -17.4566      2.00000
     56     -17.4481      2.00000
     57     -17.3940      2.00000
     58     -17.3757      2.00000
     59     -17.3500      2.00000
     60     -17.3306      2.00000
     61     -17.3230      2.00000
     62     -17.3070      2.00000
     63     -17.2892      2.00000
     64     -17.2504      2.00000
     65     -17.2299      2.00000
     66     -17.2164      2.00000
     67     -17.2056      2.00000
     68     -17.1989      2.00000
     69     -17.1861      2.00000
     70     -17.1738      2.00000
     71     -17.1665      2.00000
     72     -17.1543      2.00000
     73     -17.1307      2.00000
     74     -17.1183      2.00000
     75     -17.1018      2.00000
     76     -17.0885      2.00000
     77     -17.0689      2.00000
     78     -17.0558      2.00000
     79     -17.0508      2.00000
     80     -17.0380      2.00000
     81     -17.0273      2.00000
     82     -17.0173      2.00000
     83     -17.0099      2.00000
     84     -16.9902      2.00000
     85     -16.9851      2.00000
     86     -16.9741      2.00000
     87     -16.9702      2.00000
     88     -16.9665      2.00000
     89     -16.9465      2.00000
     90     -16.9459      2.00000
     91     -16.9339      2.00000
     92     -16.9216      2.00000
     93     -16.9133      2.00000
     94     -16.9042      2.00000
     95     -16.8862      2.00000
     96     -16.8743      2.00000
     97     -16.8664      2.00000
     98     -16.8531      2.00000
     99     -16.8444      2.00000
    100     -16.8330      2.00000
    101     -16.8306      2.00000
    102     -16.8122      2.00000
    103     -16.8066      2.00000
    104     -16.7951      2.00000
    105     -16.7837      2.00000
    106     -16.7765      2.00000
    107     -16.7730      2.00000
    108     -16.7670      2.00000
    109     -16.7499      2.00000
    110     -16.7459      2.00000
    111     -16.7350      2.00000
    112     -16.7323      2.00000
    113     -16.7154      2.00000
    114     -16.7056      2.00000
    115     -16.7029      2.00000
    116     -16.6914      2.00000
    117     -16.6777      2.00000
    118     -16.6728      2.00000
    119     -16.6602      2.00000
    120     -16.6415      2.00000
    121     -16.6249      2.00000
    122     -16.6213      2.00000
    123     -16.6038      2.00000
    124     -16.5919      2.00000
    125     -16.5886      2.00000
    126     -16.5793      2.00000
    127     -16.5715      2.00000
    128     -16.5583      2.00000
    129     -16.5481      2.00000
    130     -16.5465      2.00000
    131     -16.5336      2.00000
    132     -16.4941      2.00000
    133     -16.4730      2.00000
    134     -16.4445      2.00000
    135     -16.4359      2.00000
    136     -16.4059      2.00000
    137     -16.3999      2.00000
    138     -16.3709      2.00000
    139     -16.3424      2.00000
    140     -15.7652      2.00000
    141     -15.6937      2.00000
    142     -15.6637      2.00000
    143     -15.6148      2.00000
    144     -15.5596      2.00000
    145     -15.5007      2.00000
    146     -15.4941      2.00000
    147     -15.4594      2.00000
    148     -15.4476      2.00000
    149     -15.4082      2.00000
    150     -15.3922      2.00000
    151     -15.3845      2.00000
    152     -15.3463      2.00000
    153     -15.3384      2.00000
    154     -15.3245      2.00000
    155     -15.3170      2.00000
    156     -15.3029      2.00000
    157     -15.2803      2.00000
    158     -15.2444      2.00000
    159     -15.2300      2.00000
    160     -15.2152      2.00000
    161     -15.2124      2.00000
    162     -15.1979      2.00000
    163     -15.1911      2.00000
    164     -15.1753      2.00000
    165     -15.1731      2.00000
    166     -15.1683      2.00000
    167     -15.1575      2.00000
    168     -15.1340      2.00000
    169     -15.1079      2.00000
    170     -15.0966      2.00000
    171     -15.0860      2.00000
    172     -15.0748      2.00000
    173     -15.0500      2.00000
    174     -15.0460      2.00000
    175     -15.0356      2.00000
    176     -15.0088      2.00000
    177     -14.9984      2.00000
    178     -14.9860      2.00000
    179     -14.9775      2.00000
    180     -14.9549      2.00000
    181     -14.9354      2.00000
    182     -14.9199      2.00000
    183     -14.9110      2.00000
    184     -14.8938      2.00000
    185     -14.8878      2.00000
    186     -14.8679      2.00000
    187     -14.8558      2.00000
    188     -14.8423      2.00000
    189     -14.8270      2.00000
    190     -14.7963      2.00000
    191     -14.7776      2.00000
    192     -14.7684      2.00000
    193     -14.7607      2.00000
    194     -14.7298      2.00000
    195     -14.7161      2.00000
    196     -14.5664      2.00000
    197     -14.5260      2.00000
    198     -14.4592      2.00000
    199      -6.8803      2.00000
    200      -5.4207      2.00000
    201      -5.3339      2.00000
    202      -5.2244      2.00000
    203      -5.0995      2.00000
    204      -5.0699      2.00000
    205      -4.9944      2.00000
    206      -4.9709      2.00000
    207      -4.9645      2.00000
    208      -4.9335      2.00000
    209      -4.8822      2.00000
    210      -4.8002      2.00000
    211      -4.7897      2.00000
    212      -4.7532      2.00000
    213      -4.7059      2.00000
    214      -4.6773      2.00000
    215      -4.6602      2.00000
    216      -4.6025      2.00000
    217      -4.5377      2.00000
    218      -3.6850      2.00000
    219      -3.4919      2.00000
    220      -3.3811      2.00000
    221      -3.2543      2.00000
    222      -3.2389      2.00000
    223      -3.1354      2.00000
    224      -3.1161      2.00000
    225      -3.0877      2.00000
    226      -3.0721      2.00000
    227      -3.0484      2.00000
    228      -3.0139      2.00000
    229      -2.9924      2.00000
    230      -2.9749      2.00000
    231      -2.9615      2.00000
    232      -2.9467      2.00000
    233      -2.9232      2.00000
    234      -2.8968      2.00000
    235      -2.8719      2.00000
    236      -2.8451      2.00000
    237      -2.8034      2.00000
    238      -2.7871      2.00000
    239      -2.7662      2.00000
    240      -2.7427      2.00000
    241      -2.7408      2.00000
    242      -2.7361      2.00000
    243      -2.7215      2.00000
    244      -2.7071      2.00000
    245      -2.6882      2.00000
    246      -2.6670      2.00000
    247      -2.6587      2.00000
    248      -2.6302      2.00000
    249      -2.6250      2.00000
    250      -2.5975      2.00000
    251      -2.5890      2.00000
    252      -2.5604      2.00000
    253      -2.5598      2.00000
    254      -2.5520      2.00000
    255      -2.5130      2.00000
    256      -2.4977      2.00000
    257      -2.4752      2.00000
    258      -2.4420      2.00000
    259      -2.4169      2.00000
    260      -2.4082      2.00000
    261      -2.3949      2.00000
    262      -2.3818      2.00000
    263      -2.3451      2.00000
    264      -2.3335      2.00000
    265      -2.2977      2.00000
    266      -2.2750      2.00000
    267      -2.2617      2.00000
    268      -2.2256      2.00000
    269      -2.2066      2.00000
    270      -2.1833      2.00000
    271      -2.1762      2.00000
    272      -2.1448      2.00000
    273      -2.1194      2.00000
    274      -2.0843      2.00000
    275      -2.0320      2.00000
    276      -1.9675      2.00000
    277      -1.7256      2.00000
    278      -1.6498      2.00000
    279      -1.2157      2.00000
    280      -1.1323      2.00000
    281      -1.0559      2.00000
    282      -1.0467      2.00000
    283      -1.0047      2.00000
    284      -0.9679      2.00000
    285      -0.9512      2.00000
    286      -0.8692      2.00000
    287      -0.8582      2.00000
    288      -0.8085      2.00000
    289      -0.8015      2.00000
    290      -0.7806      2.00000
    291      -0.7628      2.00000
    292      -0.7417      2.00000
    293      -0.7175      2.00000
    294      -0.7027      2.00000
    295      -0.6976      2.00000
    296      -0.6793      2.00000
    297      -0.6661      2.00000
    298      -0.6351      2.00000
    299      -0.6253      2.00000
    300      -0.6185      2.00000
    301      -0.6086      2.00000
    302      -0.5582      2.00000
    303      -0.5469      2.00000
    304      -0.5366      2.00000
    305      -0.5224      2.00000
    306      -0.4914      2.00000
    307      -0.4624      2.00000
    308      -0.4499      2.00000
    309      -0.4363      2.00000
    310      -0.4261      2.00000
    311      -0.3850      2.00000
    312      -0.3752      2.00000
    313      -0.3672      2.00000
    314      -0.3484      2.00000
    315      -0.3411      2.00000
    316      -0.3140      2.00000
    317      -0.3072      2.00000
    318      -0.2991      2.00000
    319      -0.2864      2.00000
    320      -0.2783      2.00000
    321      -0.2670      2.00000
    322      -0.2347      2.00000
    323      -0.2266      2.00000
    324      -0.2155      2.00000
    325      -0.2078      2.00000
    326      -0.1977      2.00000
    327      -0.1789      2.00000
    328      -0.1616      2.00000
    329      -0.1394      2.00000
    330      -0.1288      2.00000
    331      -0.1170      2.00000
    332      -0.1155      2.00000
    333      -0.0873      2.00000
    334      -0.0644      2.00000
    335      -0.0435      2.00000
    336      -0.0077      2.00000
    337       0.0042      2.00000
    338       0.0163      2.00000
    339       0.0469      2.00000
    340       0.0516      2.00000
    341       0.0695      2.00000
    342       0.0871      2.00000
    343       0.0978      2.00000
    344       0.1282      2.00000
    345       0.1534      2.00000
    346       0.1775      2.00000
    347       0.2029      2.00000
    348       0.2158      2.00000
    349       0.2205      2.00000
    350       0.2459      2.00000
    351       0.2558      2.00000
    352       0.2819      2.00000
    353       0.3047      2.00000
    354       0.3365      2.00000
    355       0.3484      2.00000
    356       0.3828      2.00000
    357       0.4102      2.00000
    358       0.4190      2.00000
    359       0.4494      2.00000
    360       0.4774      2.00000
    361       0.4950      2.00000
    362       0.5258      2.00000
    363       0.5492      2.00000
    364       0.5588      2.00000
    365       0.6461      2.00000
    366       0.6763      2.00000
    367       0.6921      2.00000
    368       0.7079      2.00000
    369       0.7218      2.00000
    370       0.8591      2.00000
    371       0.8738      2.00000
    372       0.9033      2.00000
    373       0.9387      2.00000
    374       0.9783      2.00000
    375       0.9970      2.00000
    376       1.0103      2.00000
    377       1.0494      2.00000
    378       1.0618      2.00000
    379       1.0733      2.00000
    380       1.1023      2.00000
    381       1.1124      2.00000
    382       1.1160      2.00000
    383       1.1714      2.00000
    384       1.1719      2.00000
    385       1.2085      2.00000
    386       1.2208      2.00000
    387       1.2277      2.00000
    388       1.2435      2.00000
    389       1.2474      2.00000
    390       1.2633      2.00000
    391       1.2760      2.00000
    392       1.2845      2.00000
    393       1.3059      2.00000
    394       1.3346      2.00000
    395       1.3445      2.00000
    396       1.3526      2.00000
    397       1.3707      2.00000
    398       1.3911      2.00000
    399       1.4050      2.00000
    400       1.4094      2.00000
    401       1.4175      2.00000
    402       1.4304      2.00000
    403       1.4365      2.00000
    404       1.4596      2.00000
    405       1.4753      2.00000
    406       1.4814      2.00000
    407       1.5017      2.00000
    408       1.5081      2.00000
    409       1.5245      2.00000
    410       1.5428      2.00000
    411       1.5556      2.00000
    412       1.5705      2.00000
    413       1.5991      2.00000
    414       1.6050      2.00000
    415       1.6149      2.00000
    416       1.6188      2.00000
    417       1.6500      2.00000
    418       1.6560      2.00000
    419       1.6906      2.00000
    420       1.7064      2.00000
    421       1.7164      2.00000
    422       1.7354      2.00000
    423       1.7631      2.00000
    424       1.7798      2.00000
    425       1.8006      2.00000
    426       1.8123      2.00000
    427       1.8362      2.00000
    428       1.8778      2.00000
    429       1.9322      2.00000
    430       1.9655      2.00000
    431       1.9925      2.00000
    432       2.0405      2.00000
    433       7.1766      0.00000
    434       7.9496      0.00000
    435       7.9637      0.00000
    436       8.0723      0.00000
    437       8.0983      0.00000
    438       8.1426      0.00000
    439       8.2914      0.00000
    440       8.3137      0.00000
    441       8.3909      0.00000
    442       8.4683      0.00000
    443       8.4909      0.00000
    444       8.5128      0.00000
    445       8.5518      0.00000
    446       8.5818      0.00000
    447       8.5984      0.00000
    448       8.6151      0.00000
    449       8.6527      0.00000
    450       8.6754      0.00000
    451       8.6838      0.00000
    452       8.7257      0.00000
    453       8.7453      0.00000
    454       8.8008      0.00000
    455       8.8221      0.00000
    456       8.8355      0.00000
    457       8.8598      0.00000
    458       8.8779      0.00000
    459       8.8996      0.00000
    460       8.9384      0.00000
    461       8.9614      0.00000
    462       8.9777      0.00000
    463       9.0036      0.00000
    464       9.0084      0.00000
    465       9.0188      0.00000
    466       9.0464      0.00000
    467       9.0553      0.00000
    468       9.0936      0.00000
    469       9.1002      0.00000
    470       9.1164      0.00000
    471       9.1395      0.00000
    472       9.1604      0.00000
    473       9.1833      0.00000
    474       9.1963      0.00000
    475       9.2142      0.00000
    476       9.2224      0.00000
    477       9.2268      0.00000
    478       9.2409      0.00000
    479       9.2492      0.00000
    480       9.2685      0.00000
    481       9.2804      0.00000
    482       9.2956      0.00000
    483       9.3264      0.00000
    484       9.3387      0.00000
    485       9.3534      0.00000
    486       9.3619      0.00000
    487       9.3654      0.00000
    488       9.3880      0.00000
    489       9.3973      0.00000
    490       9.4188      0.00000
    491       9.4194      0.00000
    492       9.4316      0.00000
    493       9.4703      0.00000
    494       9.4734      0.00000
    495       9.4986      0.00000
    496       9.5149      0.00000
    497       9.5325      0.00000
    498       9.5448      0.00000
    499       9.5625      0.00000
    500       9.5657      0.00000
    501       9.5782      0.00000
    502       9.5818      0.00000
    503       9.6018      0.00000
    504       9.6150      0.00000
    505       9.6256      0.00000
    506       9.6393      0.00000
    507       9.6584      0.00000
    508       9.6710      0.00000
    509       9.6921      0.00000
    510       9.7022      0.00000
    511       9.7055      0.00000
    512       9.7148      0.00000
    513       9.7258      0.00000
    514       9.7553      0.00000
    515       9.7640      0.00000
    516       9.7852      0.00000
    517       9.8003      0.00000
    518       9.8125      0.00000
    519       9.8297      0.00000
    520       9.8418      0.00000
    521       9.8595      0.00000
    522       9.8739      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.029   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16934.76844-16778.91001-15842.09363    36.76942   -12.97202   -52.19990
  Hartree  5567.99098  5639.93261  6093.96212    17.14887     3.20506   -23.22251
  E(xc)   -4053.79385 -4053.17346 -4048.88732     0.17474    -0.23386    -0.12101
  Local   -1911.45352 -2118.34478 -3452.28785   -45.74011    -1.36356    68.59366
  n-local -2183.60560 -2182.94684 -2199.81150     1.25238     1.00223    -0.45809
  augment  1164.25559  1162.90547  1165.32360    -0.70881     0.56843     0.51858
  Kinetic 15138.66037 15115.15383 15070.66608   -13.45178     8.92526     6.55476
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.81098   -51.47969   -49.22501    -4.55528    -0.86846    -0.33451
  in kB     -47.73094   -50.34060   -48.13581    -4.45449    -0.84924    -0.32711
  external pressure =      -48.74 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.372E+01 0.983E+02   -.113E+03 0.586E+01 -.125E+03   0.178E+02 -.957E+01 0.266E+02   0.198E-03 0.368E-03 -.139E-03
   0.989E+02 -.353E+00 0.104E+03   -.119E+03 0.781E+01 -.131E+03   0.205E+02 -.745E+01 0.264E+02   0.251E-03 0.428E-03 -.131E-03
   0.105E+03 0.505E+01 0.890E+02   -.123E+03 0.503E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.364E-03 0.541E-03 0.587E-03
   -.889E+02 0.329E+01 -.958E+02   0.105E+03 -.147E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.383E-03 0.238E-03 -.221E-03
   -.109E+03 0.366E+00 -.104E+03   0.128E+03 -.958E+01 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.271E-03 0.370E-03 0.591E-03
   -.889E+02 -.177E+01 -.103E+03   0.106E+03 -.877E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.317E-03 0.352E-03 -.245E-04
   -.501E+02 0.789E+02 0.981E+02   0.510E+02 -.988E+02 -.125E+03   -.863E+00 0.199E+02 0.266E+02   -.471E-03 -.699E-05 -.155E-03
   -.578E+02 0.792E+02 0.104E+03   0.620E+02 -.100E+03 -.131E+03   -.424E+01 0.208E+02 0.269E+02   -.331E-03 -.146E-04 -.123E-03
   -.589E+02 0.896E+02 0.850E+02   0.592E+02 -.110E+03 -.110E+03   -.345E+00 0.203E+02 0.250E+02   -.806E-03 0.179E-03 0.524E-03
   0.417E+02 -.729E+02 -.929E+02   -.403E+02 0.925E+02 0.119E+03   -.150E+01 -.196E+02 -.263E+02   -.673E-03 0.620E-04 -.257E-03
   0.663E+02 -.855E+02 -.104E+03   -.687E+02 0.106E+03 0.132E+03   0.241E+01 -.207E+02 -.275E+02   -.361E-03 -.193E-03 0.514E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.614E+00 -.197E+02 -.274E+02   -.548E-03 0.199E-04 -.573E-04
   -.419E+02 -.821E+02 0.990E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   0.223E-03 -.437E-03 -.131E-03
   -.388E+02 -.833E+02 0.101E+03   0.559E+02 0.929E+02 -.128E+03   -.172E+02 -.964E+01 0.275E+02   0.136E-03 -.668E-03 -.195E-03
   -.446E+02 -.903E+02 0.100E+03   0.617E+02 0.997E+02 -.126E+03   -.171E+02 -.938E+01 0.259E+02   0.171E-03 -.972E-03 0.585E-03
   0.390E+02 0.709E+02 -.106E+03   -.559E+02 -.785E+02 0.134E+03   0.169E+02 0.761E+01 -.275E+02   0.641E-04 -.563E-03 -.111E-03
   0.518E+02 0.751E+02 -.988E+02   -.694E+02 -.838E+02 0.127E+03   0.176E+02 0.870E+01 -.278E+02   0.222E-03 -.498E-03 0.544E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.896E+01 -.278E+02   0.198E-03 -.321E-03 0.275E-04
   -.913E+02 -.502E+01 0.100E+03   0.109E+03 -.410E+01 -.127E+03   -.174E+02 0.911E+01 0.273E+02   0.439E-04 0.328E-03 -.756E-03
   -.973E+02 -.208E+01 0.102E+03   0.114E+03 -.783E+01 -.131E+03   -.163E+02 0.992E+01 0.287E+02   0.505E-03 0.448E-03 0.526E-03
   -.925E+02 -.141E+01 0.100E+03   0.110E+03 -.823E+01 -.127E+03   -.171E+02 0.964E+01 0.263E+02   0.323E-03 0.362E-03 -.109E-03
   0.852E+02 -.126E+00 -.104E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.232E-03 0.412E-03 -.635E-03
   0.865E+02 -.483E+01 -.875E+02   -.101E+03 0.160E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   0.151E-03 0.265E-03 0.481E-03
   0.849E+02 0.483E+01 -.105E+03   -.101E+03 0.527E+01 0.133E+03   0.164E+02 -.101E+02 -.281E+02   0.336E-03 0.217E-03 -.210E-03
   0.523E+02 -.788E+02 0.998E+02   -.526E+02 0.989E+02 -.127E+03   0.311E+00 -.201E+02 0.272E+02   -.424E-03 -.115E-03 -.712E-03
   0.587E+02 -.771E+02 0.102E+03   -.582E+02 0.966E+02 -.131E+03   -.502E+00 -.194E+02 0.283E+02   -.464E-03 0.246E-03 0.430E-03
   0.501E+02 -.790E+02 0.101E+03   -.501E+02 0.986E+02 -.127E+03   -.731E-03 -.196E+02 0.266E+02   -.545E-03 0.491E-04 -.919E-04
   -.441E+02 0.750E+02 -.103E+03   0.428E+02 -.943E+02 0.130E+03   0.135E+01 0.193E+02 -.273E+02   -.569E-03 -.102E-04 -.647E-03
   -.443E+02 0.803E+02 -.825E+02   0.410E+02 -.995E+02 0.108E+03   0.333E+01 0.191E+02 -.259E+02   -.295E-03 -.652E-04 0.550E-03
   -.479E+02 0.755E+02 -.103E+03   0.472E+02 -.954E+02 0.132E+03   0.787E+00 0.198E+02 -.282E+02   -.470E-03 0.197E-03 -.239E-03
   0.415E+02 0.839E+02 0.100E+03   -.582E+02 -.957E+02 -.127E+03   0.167E+02 0.118E+02 0.269E+02   0.257E-03 -.375E-03 -.670E-03
   0.499E+02 0.718E+02 0.103E+03   -.664E+02 -.831E+02 -.129E+03   0.165E+02 0.113E+02 0.257E+02   -.163E-03 -.254E-02 0.851E-03
   0.455E+02 0.812E+02 0.967E+02   -.627E+02 -.913E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.168E-03 -.539E-03 -.108E-03
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.848E+02 0.129E+03   -.176E+02 -.909E+01 -.270E+02   0.220E-03 -.391E-03 -.679E-03
   -.500E+02 -.701E+02 -.976E+02   0.677E+02 0.789E+02 0.123E+03   -.177E+02 -.885E+01 -.253E+02   0.155E-03 -.924E-03 0.272E-03
   -.417E+02 -.813E+02 -.102E+03   0.594E+02 0.914E+02 0.129E+03   -.177E+02 -.101E+02 -.279E+02   0.350E-04 -.223E-03 -.354E-03
   -.653E+02 -.238E+02 -.364E+01   0.910E+02 0.429E+02 0.398E+01   -.257E+02 -.191E+02 -.333E+00   0.169E-03 0.127E-03 -.367E-03
   -.747E+02 -.245E+02 -.310E+01   0.101E+03 0.439E+02 0.430E+01   -.259E+02 -.194E+02 -.119E+01   0.220E-03 -.101E-03 0.368E-03
   -.654E+02 -.245E+02 -.211E+01   0.914E+02 0.433E+02 0.257E+01   -.260E+02 -.188E+02 -.459E+00   0.499E-03 0.503E-03 0.309E-03
   0.628E+02 0.251E+02 0.247E+01   -.887E+02 -.440E+02 -.280E+01   0.259E+02 0.189E+02 0.326E+00   0.265E-03 0.188E-03 -.734E-03
   0.749E+02 0.229E+02 0.498E+01   -.991E+02 -.439E+02 -.556E+01   0.242E+02 0.210E+02 0.574E+00   0.203E-03 -.209E-03 0.744E-03
   0.639E+02 0.233E+02 -.294E+00   -.896E+02 -.424E+02 0.349E+00   0.257E+02 0.192E+02 -.563E-01   0.327E-03 0.285E-03 -.102E-03
   0.523E+02 -.411E+02 -.364E+01   -.817E+02 0.539E+02 0.376E+01   0.295E+02 -.127E+02 -.118E+00   -.166E-03 0.798E-04 -.407E-03
   0.537E+02 -.327E+02 -.181E+01   -.832E+02 0.461E+02 0.163E+01   0.295E+02 -.134E+02 0.185E+00   -.340E-03 0.104E-03 0.177E-03
   0.511E+02 -.470E+02 0.731E+00   -.804E+02 0.600E+02 -.207E+00   0.293E+02 -.131E+02 -.533E+00   -.585E-03 0.660E-04 0.192E-03
   -.521E+02 0.475E+02 0.166E+01   0.812E+02 -.602E+02 -.219E+01   -.291E+02 0.127E+02 0.526E+00   -.235E-03 0.285E-04 -.712E-03
   -.587E+02 0.179E+02 0.699E+01   0.895E+02 -.281E+02 -.750E+01   -.308E+02 0.102E+02 0.529E+00   -.414E-03 -.751E-03 0.889E-03
   -.526E+02 0.429E+02 -.238E+00   0.821E+02 -.556E+02 0.135E+00   -.295E+02 0.127E+02 0.108E+00   -.384E-03 0.236E-03 -.291E-04
   0.111E+02 0.663E+02 0.108E+01   -.732E+01 -.981E+02 -.133E+01   -.374E+01 0.318E+02 0.247E+00   -.269E-04 -.284E-03 -.388E-03
   0.155E+01 0.676E+02 0.808E+01   0.330E+01 -.993E+02 -.839E+01   -.483E+01 0.317E+02 0.298E+00   0.374E-03 -.177E-03 0.763E-04
   0.101E+02 0.697E+02 0.201E+01   -.650E+01 -.101E+03 -.204E+01   -.363E+01 0.318E+02 0.163E-01   0.154E-03 -.607E-03 0.291E-03
   -.863E+01 -.705E+02 -.826E+01   0.512E+01 0.103E+03 0.904E+01   0.350E+01 -.321E+02 -.775E+00   -.131E-04 -.321E-03 -.714E-03
   0.609E+01 -.626E+02 -.348E+00   -.127E+02 0.942E+02 0.342E+00   0.662E+01 -.315E+02 0.127E-01   0.295E-03 0.606E-04 0.804E-03
   -.104E+02 -.663E+02 -.379E+01   0.666E+01 0.982E+02 0.423E+01   0.379E+01 -.319E+02 -.435E+00   0.137E-04 -.426E-03 -.363E-04
   -.859E+02 0.128E+02 0.222E+01   0.114E+03 0.194E+01 -.315E+01   -.285E+02 -.148E+02 0.940E+00   -.234E-03 0.356E-03 -.329E-03
   -.823E+02 0.338E+01 0.262E+02   0.110E+03 0.122E+02 -.300E+02   -.279E+02 -.156E+02 0.379E+01   -.228E-03 0.202E-03 0.466E-04
   -.874E+02 0.148E+02 0.755E+00   0.116E+03 0.140E+00 -.133E+01   -.285E+02 -.149E+02 0.585E+00   -.350E-03 0.290E-03 0.380E-03
   0.849E+02 -.141E+02 -.188E+01   -.114E+03 -.747E+00 0.145E+01   0.286E+02 0.148E+02 0.439E+00   -.302E-03 0.206E-03 -.536E-03
   0.638E+02 0.786E+01 -.136E+02   -.899E+02 -.245E+02 0.154E+02   0.262E+02 0.166E+02 -.183E+01   -.134E-03 0.217E-03 0.443E-03
   0.853E+02 -.130E+02 0.102E+01   -.114E+03 -.180E+01 -.135E+01   0.284E+02 0.148E+02 0.332E+00   -.300E-03 0.239E-03 -.889E-05
   0.324E+02 -.805E+02 0.333E+01   -.594E+02 0.977E+02 -.439E+01   0.270E+02 -.172E+02 0.106E+01   -.241E-03 -.376E-03 -.322E-03
   0.360E+02 -.734E+02 0.111E+02   -.633E+02 0.904E+02 -.141E+02   0.273E+02 -.169E+02 0.297E+01   -.123E-03 -.311E-03 0.108E-03
   0.324E+02 -.850E+02 0.324E+01   -.596E+02 0.103E+03 -.407E+01   0.272E+02 -.175E+02 0.847E+00   -.113E-03 -.496E-03 0.480E-03
   -.339E+02 0.838E+02 -.120E+01   0.611E+02 -.101E+03 0.649E+00   -.272E+02 0.175E+02 0.566E+00   -.195E-03 -.397E-03 -.437E-03
   -.514E+02 0.556E+02 -.206E+01   0.793E+02 -.694E+02 0.323E+01   -.279E+02 0.138E+02 -.119E+01   -.239E-03 -.325E-03 0.347E-03
   -.315E+02 0.805E+02 -.171E+01   0.586E+02 -.977E+02 0.170E+01   -.270E+02 0.172E+02 0.165E-01   -.148E-03 -.407E-03 -.298E-04
   0.551E+02 0.676E+02 -.342E+01   -.566E+02 -.997E+02 0.319E+01   0.144E+01 0.321E+02 0.236E+00   0.462E-03 0.934E-04 -.295E-03
   0.681E+02 0.722E+02 -.407E+01   -.709E+02 -.105E+03 0.436E+01   0.284E+01 0.323E+02 -.273E+00   0.936E-04 -.259E-03 0.407E-03
   0.556E+02 0.653E+02 -.283E+01   -.572E+02 -.975E+02 0.335E+01   0.152E+01 0.322E+02 -.493E+00   0.456E-03 0.110E-03 0.469E-03
   -.525E+02 -.668E+02 0.995E+01   0.539E+02 0.986E+02 -.121E+02   -.141E+01 -.319E+02 0.218E+01   0.363E-03 0.340E-04 -.533E-03
   -.429E+02 -.621E+02 0.152E+02   0.427E+02 0.934E+02 -.173E+02   0.171E+00 -.314E+02 0.208E+01   0.325E-03 -.532E-03 0.137E-03
   -.546E+02 -.683E+02 0.439E+01   0.560E+02 0.100E+03 -.525E+01   -.138E+01 -.321E+02 0.863E+00   0.451E-03 0.131E-03 -.719E-04
   -.120E+00 0.239E+00 0.289E+02   0.229E+00 0.112E+00 -.618E+02   -.111E+00 -.351E+00 0.329E+02   -.942E-05 -.335E-04 -.629E-03
   -.153E+02 -.360E+02 0.155E+02   0.242E+02 0.563E+02 -.392E+02   -.894E+01 -.204E+02 0.236E+02   0.749E-03 0.154E-02 -.176E-02
   0.188E+01 0.303E+01 0.450E+02   -.201E+01 -.294E+01 -.779E+02   0.130E+00 -.927E-01 0.330E+02   0.976E-05 0.870E-06 0.117E-02
   0.352E+00 -.948E+00 0.263E+02   0.104E+00 0.219E+01 -.591E+02   -.461E+00 -.124E+01 0.328E+02   -.402E-04 -.736E-04 0.114E-03
   0.281E+02 0.601E+02 -.717E+01   -.424E+02 -.977E+02 -.136E+01   0.143E+02 0.377E+02 0.853E+01   0.124E-02 0.263E-02 -.297E-02
   0.146E+00 0.379E+00 0.322E+02   -.195E+00 -.234E+00 -.651E+02   0.485E-01 -.144E+00 0.329E+02   -.182E-04 -.307E-04 -.390E-03
   0.106E+03 0.449E+02 -.418E+00   -.104E+03 -.458E+02 0.458E+00   -.191E+01 0.824E+00 -.352E-01   0.589E-03 -.375E-03 -.842E-03
   0.981E+02 0.354E+02 -.126E+01   -.959E+02 -.359E+02 0.929E+00   -.212E+01 0.508E+00 0.316E+00   0.109E-03 -.624E-03 0.753E-03
   0.111E+03 0.474E+02 0.141E+02   -.109E+03 -.482E+02 -.134E+02   -.183E+01 0.783E+00 -.726E+00   0.633E-03 -.491E-03 0.603E-03
   -.107E+03 -.474E+02 -.330E+01   0.105E+03 0.481E+02 0.290E+01   0.197E+01 -.782E+00 0.404E+00   0.584E-03 -.419E-03 -.108E-02
   -.108E+03 -.581E+02 0.665E+00   0.105E+03 0.572E+02 -.332E+00   0.262E+01 0.866E+00 -.349E+00   0.312E-03 -.847E-03 0.151E-02
   -.108E+03 -.477E+02 0.111E+02   0.106E+03 0.484E+02 -.106E+02   0.199E+01 -.778E+00 -.510E+00   0.651E-03 -.354E-03 -.344E-03
   -.958E+02 0.699E+02 0.119E+01   0.955E+02 -.678E+02 -.115E+01   0.330E+00 -.211E+01 -.355E-01   0.640E-04 0.705E-03 -.825E-03
   -.910E+02 0.581E+02 -.468E+01   0.907E+02 -.563E+02 0.364E+01   0.244E+00 -.177E+01 0.103E+01   0.587E-04 0.891E-03 0.155E-03
   -.968E+02 0.764E+02 0.193E+02   0.967E+02 -.743E+02 -.186E+02   0.102E+00 -.204E+01 -.731E+00   0.185E-03 0.840E-03 0.771E-03
   0.889E+02 -.740E+02 -.208E+01   -.887E+02 0.718E+02 0.180E+01   -.221E+00 0.213E+01 0.285E+00   0.813E-04 0.688E-03 -.113E-02
   0.119E+03 -.515E+02 0.952E+00   -.116E+03 0.494E+02 -.711E+00   -.296E+01 0.206E+01 -.244E+00   -.876E-04 0.108E-02 0.102E-02
   0.954E+02 -.696E+02 0.800E+01   -.951E+02 0.675E+02 -.750E+01   -.319E+00 0.211E+01 -.495E+00   -.540E-04 0.678E-03 -.292E-03
   -.109E+02 -.118E+03 0.230E+01   0.930E+01 0.117E+03 -.221E+01   0.161E+01 0.134E+01 -.886E-01   -.685E-03 -.350E-03 -.841E-03
   0.656E+01 -.106E+03 -.496E+01   -.756E+01 0.105E+03 0.418E+01   0.964E+00 0.147E+01 0.777E+00   -.971E-04 -.137E-03 -.233E-04
   -.854E+01 -.119E+03 0.223E+02   0.690E+01 0.118E+03 -.215E+02   0.163E+01 0.118E+01 -.764E+00   -.819E-03 -.280E-03 0.735E-03
   0.149E+02 0.112E+03 -.807E+01   -.132E+02 -.111E+03 0.756E+01   -.174E+01 -.129E+01 0.515E+00   -.627E-03 -.214E-03 -.106E-02
   -.354E+02 0.120E+03 0.149E+01   0.346E+02 -.116E+03 -.148E+01   0.774E+00 -.339E+01 -.156E-01   -.231E-04 -.348E-03 0.102E-02
   0.119E+02 0.118E+03 0.802E+01   -.103E+02 -.116E+03 -.753E+01   -.164E+01 -.132E+01 -.486E+00   -.621E-03 -.376E-03 -.318E-03
   0.174E+01 0.656E+01 -.633E+02   -.143E+01 -.655E+01 0.628E+02   -.311E+00 -.125E-01 0.463E+00   0.583E-04 -.468E-04 -.801E-03
   -.129E+02 0.216E+01 -.379E+02   0.125E+02 -.221E+01 0.386E+02   0.344E+00 0.323E-01 -.746E+00   0.262E-04 -.213E-04 0.778E-03
   0.174E+01 0.946E+00 -.515E+02   -.168E+01 -.931E+00 0.519E+02   -.579E-01 -.189E-01 -.368E+00   0.113E-04 -.363E-06 -.653E-03
   0.331E+01 0.154E+02 0.388E+02   -.322E+01 -.150E+02 -.395E+02   -.103E+00 -.341E+00 0.752E+00   0.106E-03 -.896E-04 -.921E-03
   0.272E+01 -.804E+01 0.653E+02   -.300E+01 0.804E+01 -.644E+02   0.268E+00 -.216E-02 -.882E+00   0.183E-04 -.339E-04 0.843E-03
   -.544E+00 -.488E+00 0.524E+02   0.556E+00 0.485E+00 -.523E+02   -.130E-01 0.483E-02 -.785E-01   0.308E-04 0.383E-04 -.698E-03
   0.476E+01 0.114E+01 -.633E+02   -.462E+01 -.114E+01 0.631E+02   -.139E+00 -.140E-02 0.218E+00   0.614E-05 0.676E-04 -.109E-02
   0.860E+01 -.191E+02 -.533E+02   -.891E+01 0.189E+02 0.527E+02   0.306E+00 0.269E+00 0.604E+00   0.705E-04 -.348E-04 0.152E-02
   0.251E+01 0.105E+00 -.410E+02   -.246E+01 -.101E+00 0.419E+02   -.470E-01 -.114E-01 -.904E+00   -.118E-04 0.119E-03 0.206E-03
   -.626E+01 0.308E+01 0.423E+02   0.621E+01 -.307E+01 -.428E+02   0.471E-01 -.138E-01 0.455E+00   0.947E-05 0.448E-05 -.107E-02
   -.155E+02 0.257E+02 0.408E+02   0.155E+02 -.255E+02 -.417E+02   0.478E-01 -.192E+00 0.923E+00   -.122E-04 -.121E-03 0.132E-02
   -.353E+01 -.154E+01 0.663E+02   0.343E+01 0.156E+01 -.656E+02   0.993E-01 -.168E-01 -.620E+00   0.255E-04 -.227E-04 0.421E-03
   0.102E+02 0.411E+02 -.384E-01   -.112E+02 -.403E+02 0.183E+00   0.101E+01 -.768E+00 -.139E+00   0.411E-04 0.884E-03 -.385E-03
   0.811E+01 0.327E+02 0.106E+02   -.925E+01 -.321E+02 -.106E+02   0.116E+01 -.599E+00 -.645E-01   -.847E-04 0.816E-03 0.281E-03
   0.854E+01 0.438E+02 -.132E+01   -.952E+01 -.429E+02 0.179E+01   0.994E+00 -.860E+00 -.476E+00   -.226E-04 0.112E-02 0.311E-03
   -.678E+01 -.431E+02 -.134E+00   0.777E+01 0.423E+02 0.191E-01   -.998E+00 0.824E+00 0.116E+00   0.455E-04 0.874E-03 -.540E-03
   -.202E+02 -.354E+02 -.248E+01   0.220E+02 0.344E+02 0.240E+01   -.178E+01 0.105E+01 0.752E-01   -.104E-03 0.848E-03 0.638E-03
   -.978E+01 -.412E+02 0.959E+00   0.108E+02 0.404E+02 -.572E+00   -.102E+01 0.748E+00 -.381E+00   0.471E-04 0.980E-03 -.126E-03
   -.410E+02 -.130E+02 0.126E+00   0.408E+02 0.118E+02 0.194E-01   0.186E+00 0.130E+01 -.138E+00   -.792E-03 -.396E-03 -.391E-03
   -.407E+02 -.123E+02 0.639E+01   0.405E+02 0.111E+02 -.673E+01   0.137E+00 0.120E+01 0.346E+00   -.531E-03 -.438E-03 0.214E-03
   -.430E+02 -.137E+02 -.145E+01   0.427E+02 0.125E+02 0.212E+01   0.343E+00 0.121E+01 -.667E+00   -.978E-03 -.573E-03 0.297E-03
   0.410E+02 0.144E+02 0.173E+01   -.408E+02 -.131E+02 -.174E+01   -.252E+00 -.124E+01 0.124E-01   -.781E-03 -.436E-03 -.564E-03
   0.493E+02 0.225E+01 0.695E+00   -.492E+02 -.116E+00 -.596E+00   -.777E-01 -.212E+01 -.115E+00   -.508E-03 -.472E-03 0.706E-03
   0.412E+02 0.122E+02 0.371E+00   -.410E+02 -.109E+02 -.458E-01   -.143E+00 -.128E+01 -.322E+00   -.885E-03 -.466E-03 -.930E-04
   0.316E+02 -.281E+02 -.166E+01   -.305E+02 0.286E+02 0.181E+01   -.116E+01 -.495E+00 -.150E+00   0.784E-03 -.464E-03 -.388E-03
   0.306E+02 -.243E+02 -.309E+01   -.300E+02 0.246E+02 0.252E+01   -.649E+00 -.290E+00 0.575E+00   0.701E-03 -.360E-03 0.383E-04
   0.322E+02 -.334E+02 0.146E+01   -.309E+02 0.338E+02 -.842E+00   -.125E+01 -.393E+00 -.623E+00   0.941E-03 -.545E-03 0.376E-03
   -.302E+02 0.283E+02 -.808E-01   0.289E+02 -.289E+02 -.210E-01   0.126E+01 0.605E+00 0.104E+00   0.732E-03 -.428E-03 -.541E-03
   -.200E+02 0.146E+02 0.942E+01   0.194E+02 -.157E+02 -.836E+01   0.644E+00 0.111E+01 -.106E+01   0.655E-03 -.580E-03 0.579E-03
   -.318E+02 0.288E+02 0.325E+00   0.306E+02 -.293E+02 0.129E+00   0.118E+01 0.493E+00 -.446E+00   0.848E-03 -.486E-03 -.124E-03
   0.115E+01 0.192E+01 -.755E+02   -.127E+01 -.220E+01 0.833E+02   0.117E+00 0.271E+00 -.784E+01   0.239E-05 0.510E-05 -.446E-04
   -.595E+01 -.166E+02 -.713E+02   0.713E+01 0.198E+02 0.786E+02   -.117E+01 -.313E+01 -.733E+01   0.887E-04 0.200E-03 0.824E-05
   -.133E+00 0.197E+00 -.754E+02   0.146E+00 -.225E+00 0.833E+02   -.133E-01 0.264E-01 -.785E+01   0.380E-07 -.463E-05 -.204E-04
   0.227E+00 0.734E+00 -.753E+02   -.259E+00 -.813E+00 0.832E+02   0.302E-01 0.757E-01 -.786E+01   -.292E-05 -.552E-05 -.155E-03
   -.106E+02 -.253E+02 0.502E+02   0.125E+02 0.304E+02 -.556E+02   -.182E+01 -.486E+01 0.545E+01   0.923E-05 0.122E-05 0.827E-04
   0.158E-01 0.761E+00 -.744E+02   -.480E-02 -.832E+00 0.822E+02   -.150E-01 0.651E-01 -.785E+01   -.354E-05 -.265E-05 -.278E-04
   0.148E+02 0.299E+02 -.577E+02   -.168E+02 -.345E+02 0.636E+02   0.211E+01 0.480E+01 -.579E+01   0.204E-04 0.194E-04 0.151E-03
 -----------------------------------------------------------------------------------------------
   -.199E+01 -.123E+02 -.122E+03   0.192E-12 -.192E-12 0.782E-13   0.199E+01 0.123E+02 0.122E+03   0.175E-02 -.214E-02 -.417E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84591      0.70608      0.42715        -0.002371      0.001904     -0.000656
      2.69236      0.61577      7.40714         0.019141      0.004297     -0.011137
      2.84382      0.68822     14.24336         0.008454     -0.000031      0.006203
      1.89577      7.54661      6.38763         0.004181     -0.002971     -0.010127
      2.04311      7.57078     13.26899         0.023237     -0.005292      0.000660
      1.89211      7.55955     20.20764         0.002939      0.001693     -0.002978
      7.57172      2.12700      0.44034        -0.002385     -0.001523      0.000470
      7.69632      2.08469      7.41772        -0.010028      0.006604     -0.008316
      7.50219      2.12193     14.27021        -0.019905      0.007608      0.005298
     -2.65639      6.12982      6.35709        -0.015320     -0.001413     -0.003635
     -2.85320      6.22533     13.24304        -0.009430      0.001801     -0.003717
     -2.71097      6.14250     20.19501        -0.006647     -0.001458     -0.004177
      3.95424      5.46961      0.42202         0.000640     -0.004274     -0.002212
      3.95565      5.40912      7.33072        -0.010148     -0.037274     -0.006912
      3.93633      5.39240     14.22586        -0.004449     -0.031945     -0.012991
      0.84258      2.93800      6.42935        -0.001616     -0.009195     -0.004874
      0.77760      2.71726     13.33485        -0.009027      0.005374      0.020380
      0.83868      2.89142     20.22025         0.003024      0.005290      0.002803
      1.94281      7.62714      3.89116        -0.009558     -0.006424     -0.005126
      1.92126      7.54936     10.77676         0.030655      0.009062      0.007649
      1.92898      7.59337     17.70612        -0.004648     -0.000696      0.002011
      2.93132      0.74233      2.92958        -0.000660     -0.002043      0.002852
      3.00425      0.74330      9.88868         0.018115     -0.011425     -0.003592
      2.89657      0.70065     16.74541         0.003888     -0.009377      0.010141
     -2.71552      6.16528      3.85877         0.003892     -0.006001     -0.000446
     -2.71652      6.16561     10.75495        -0.024978      0.007796     -0.000865
     -2.73742      6.15118     17.69216         0.000002     -0.001814      0.000837
      7.47073      2.17029      2.93991        -0.003265     -0.002537      0.003895
      7.35199      2.20384      9.88804        -0.015358     -0.007182     -0.002976
      7.45909      2.15879     16.76830        -0.001739     -0.002254      0.011411
      0.83810      2.74491      3.92595        -0.005973     -0.004405     -0.000626
      0.75320      2.50904     10.88505        -0.005322     -0.090887      0.028973
      0.82077      2.81194     17.72133         0.000079     -0.002862      0.008847
      3.97062      5.43060      2.92422        -0.000809      0.003586      0.001212
      3.96450      5.44434      9.84069         0.006248     -0.017104     -0.000654
      3.95530      5.43057     16.73400         0.000012      0.018968     -0.005743
     -0.82812      4.04041      1.69287        -0.009491     -0.005427      0.004253
     -0.83574      4.04056      8.68806        -0.007533     -0.012416      0.011403
     -0.85151      4.02095     15.50420        -0.017783     -0.003894      0.002722
      5.64298      4.27009      5.10527        -0.012644     -0.007019     -0.003705
      5.65572      4.22268     12.00555         0.000982     -0.013284     -0.001078
      5.62735      4.25435     18.94205        -0.012528     -0.005654     -0.001073
      1.72347      5.54681      1.68178         0.006314     -0.006761      0.001204
      1.72251      5.56993      8.59537         0.006439     -0.004135      0.005612
      1.71168      5.52280     15.49023         0.007816     -0.013727     -0.008270
      3.07196      2.75108      5.15477         0.002161     -0.009340     -0.003294
      3.03592      2.68172     12.06005        -0.004168     -0.050280      0.013817
      3.06959      2.75664     18.94478         0.010248     -0.005877      0.004534
     -0.84737      7.01264      1.65946        -0.001621      0.007564      0.000030
     -0.84233      7.00307      8.58852         0.023050      0.007481     -0.014581
     -0.86970      6.97997     15.46977         0.007099      0.004943     -0.004232
      5.67507      1.31375      5.17494        -0.002017      0.003870     -0.000873
      5.65205      1.25324     12.06112         0.015591      0.004114      0.007179
      5.64467      1.28886     18.96111        -0.001713      0.009457      0.005088
      5.04109      1.05109      1.61996         0.001836      0.001816      0.001173
      4.98764      1.06288      8.42146         0.014965      0.007498     -0.007278
      5.02426      1.01920     15.44785         0.009419     -0.000393      0.009609
     -0.23876      7.28042      5.11290         0.000162     -0.001552      0.006694
     -0.15753      7.18963     12.12091         0.023619     -0.001015     -0.007063
     -0.24391      7.25015     18.92673         0.003612      0.001127      0.007164
      6.16370      3.85266      1.62438        -0.005870     -0.000089      0.003372
      6.16816      3.84469      8.45414        -0.008088      0.003727     -0.001471
      6.13991      3.85421     15.46217        -0.012835      0.006030      0.017788
     -1.34651      4.43207      5.08018        -0.008458     -0.001702      0.010369
     -1.37380      4.53313     12.09636        -0.003249      0.013998     -0.018861
     -1.36559      4.44381     18.93076        -0.007129      0.001118      0.003450
      3.16381      3.42240      1.65798         0.001606     -0.005310      0.006217
      3.11055      3.41421      8.62254        -0.017937     -0.016565      0.018544
      3.14383      3.39219     15.50262         0.001921     -0.011540      0.024138
      1.62773      4.87112      5.05271        -0.003769     -0.009776      0.003178
      1.52788      4.71315     11.97072        -0.000188     -0.046298     -0.045933
      1.62739      4.87855     18.90963         0.002800     -0.004590      0.000205
      0.01416      0.01475      1.90542        -0.000756     -0.000911     -0.000252
      4.71359      8.16069      8.92241         0.007968      0.024195     -0.116775
      4.76807      8.27592     15.72702        -0.000050      0.000639      0.014676
      0.01307     -0.00099      5.37322        -0.004869     -0.006348      0.003727
      9.56867      0.04739     12.09279         0.046915      0.084315     -0.014626
      0.00636      0.01055     19.16731        -0.000258      0.000793     -0.000294
      1.20506      2.08644      1.67095        -0.001262     -0.000776      0.004151
      1.12090      1.99647      8.57750         0.003758     -0.003996     -0.017376
      1.19880      2.05854     15.56481         0.002295     -0.008650      0.013087
      3.58174      6.21187      5.09138        -0.005126     -0.005931      0.002382
      3.50311      6.02911     12.04944         0.006129      0.000083     -0.014345
      3.58444      6.20935     18.95363        -0.000717      0.000080      0.000805
      7.17267      0.01654      1.65903        -0.000999     -0.002582      0.001738
      7.10975      0.01899      8.52958         0.000207     -0.007771     -0.016487
      7.16494      0.00381     15.52712         0.004587     -0.000920      0.004839
      2.39398      0.01741      5.08893        -0.003884     -0.005555      0.003710
      2.64383     -0.01048     12.04010         0.006119     -0.000165     -0.001562
      2.40031      0.00634     18.95857         0.000426     -0.003897      0.005005
     -3.57002      6.21475      1.64739         0.000307     -0.000612      0.002380
     -3.49195      6.19492      8.48621        -0.037979     -0.006233     -0.007941
      5.96210      6.21450     15.50861        -0.000865      0.004192     -0.000456
     -1.18541      2.06825      5.10645        -0.003451     -0.004298      0.004893
      8.03222      2.28929     12.06333        -0.049875      0.011022      0.000381
     -1.19174      2.08282     18.96852         0.001346      0.001558      0.006366
      0.03418      5.50288      6.82619        -0.002083     -0.007653      0.002897
      0.02023      5.46821     13.82994         0.004255     -0.016687     -0.006383
      0.01840      5.51981     20.68830         0.000317     -0.003738      0.004583
      4.74285      2.85660      6.79236        -0.008670      0.001550      0.000202
      4.74011      2.77131     13.78937        -0.006184     -0.001903      0.011876
      4.77377      2.78302     20.66269        -0.001039      0.001250      0.006230
      4.80125      2.75814      3.38247        -0.000352     -0.005180      0.002287
      4.76221      2.72272     10.25474        -0.005754     -0.010200     -0.002826
      4.79080      2.74957     17.25375         0.002259     -0.007321      0.008159
      0.00038      5.56196      3.36265        -0.004099     -0.000196      0.004349
     -0.00251      5.58301     10.28115        -0.003893      0.009112     -0.009484
     -0.01088      5.52785     17.23483        -0.000383      0.000380     -0.000175
      3.68777      0.27112      1.65813         0.000590     -0.016624      0.005230
      3.65834      0.25601      8.56363         0.016382     -0.015963     -0.009878
      3.67086      0.24070     15.48583         0.008272     -0.024348     -0.000637
      1.11952      8.05138      5.13752        -0.002542     -0.018622      0.000657
      1.17851      8.00276     12.05995         0.022697     -0.014512     -0.007154
      1.10954      8.03062     18.95499         0.002108     -0.021471      0.006766
      7.51479      3.06944      1.67425         0.010194      0.007856      0.006855
      7.51252      3.06720      8.60016         0.003911      0.006844     -0.001053
      7.48345      3.06214     15.51282         0.008946      0.017495      0.003022
     -2.69079      5.22617      5.09376         0.008511      0.006812      0.004436
     -2.75335      5.27735     12.02499         0.000942      0.012927     -0.015453
     -2.71803      5.22664     18.94404         0.013744      0.012332      0.002864
      3.16800      4.98468      1.67254        -0.014747      0.005598      0.005676
      3.15366      4.97678      8.58856        -0.019433     -0.009978      0.007600
      3.15387      4.95350     15.50129        -0.019575      0.000512     -0.007662
      1.62432      3.31000      5.13686        -0.015744      0.000086      0.001385
      1.55741      3.15034     12.06470        -0.016667     -0.032793     -0.001085
      1.62493      3.31681     18.95420        -0.018476      0.007758      0.007484
     -4.77734      8.23720      6.35095        -0.010414     -0.010484      0.010125
      0.17039      0.45853     12.97410        -0.000632      0.058291     -0.051592
      0.00803      0.00697     20.14636        -0.000690     -0.002462     -0.001183
      0.01045      0.00498      2.88370        -0.002537     -0.002984     -0.000662
      0.26714      0.72144     11.39896         0.051239      0.176953      0.004841
      4.77031      8.26856     16.70653        -0.003980     -0.006264      0.020091
      4.44972      7.55833      9.64861         0.070075      0.185697      0.037675
 -----------------------------------------------------------------------------------
    total drift:                                0.001045     -0.002891     -0.002365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.50658756 eV

  energy  without entropy=     -941.50658756  energy(sigma->0) =     -941.50658756
 
 d Force = 0.1760712E-02[ 0.155E-02, 0.197E-02]  d Energy = 0.1764776E-02-0.406E-05
 d Force =-0.1068522E+00[-0.108E+00,-0.106E+00]  d Ewald  =-0.1068518E+00-0.391E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.81098     -4.55528     -0.33451
     -4.55528    -51.47969     -0.86846
     -0.33451     -0.86846    -49.22501
  FORCES: max atom, RMS     0.202023    0.034147
  FORCE total and by dimension    0.393802    0.185697
  Stress total and by dimension   86.596798   51.479689
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.748E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4664
 eigenvalue spectrum of G is  0.2465  2.6863


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.35 KBytes
  max/ min on nodes  :       5756.15       4787.00

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    8.70: real time    8.74


----------------------------------------- Iteration   52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.4783020E-02  (-0.5437842E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763208 magnetization 

 Broyden mixing:
  rms(total) = 0.15951E-01    rms(broyden)= 0.15832E-01
  rms(prec ) = 0.16280E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.12754117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84101622
  PAW double counting   =    101756.67974113  -101753.01151859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.92424283
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51137146 eV

  energy without entropy =     -941.51137146  energy(sigma->0) =     -941.51137146


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1174572E-02  (-0.1357439E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763807 magnetization 

 Broyden mixing:
  rms(total) = 0.80185E-02    rms(broyden)= 0.79947E-02
  rms(prec ) = 0.83661E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9434
  0.9434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.14614262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84203584
  PAW double counting   =    101757.18125419  -101753.51193564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.90893157
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51254603 eV

  energy without entropy =     -941.51254603  energy(sigma->0) =     -941.51254603


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5068
 total energy-change (2. order) : 0.1085396E-03  (-0.3686295E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8763362 magnetization 

 Broyden mixing:
  rms(total) = 0.50104E-02    rms(broyden)= 0.50078E-02
  rms(prec ) = 0.52392E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6399
  1.0140  2.2658

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.16220540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84297694
  PAW double counting   =    101757.15986056  -101753.48979112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89445225
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51243749 eV

  energy without entropy =     -941.51243749  energy(sigma->0) =     -941.51243749


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4162
 total energy-change (2. order) : 0.1510685E-04  (-0.3415251E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8762549 magnetization 

 Broyden mixing:
  rms(total) = 0.16640E-02    rms(broyden)= 0.16619E-02
  rms(prec ) = 0.17700E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3748
  2.2292  0.9476  0.9476

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.18055948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84397686
  PAW double counting   =    101757.02841925  -101753.35727548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87815730
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51242238 eV

  energy without entropy =     -941.51242238  energy(sigma->0) =     -941.51242238


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5163
 total energy-change (2. order) : 0.1035811E-04  (-0.1982620E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8762434 magnetization 

 Broyden mixing:
  rms(total) = 0.68622E-03    rms(broyden)= 0.68593E-03
  rms(prec ) = 0.72566E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3859
  2.3231  1.1377  1.1377  0.9452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.17865193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84384854
  PAW double counting   =    101756.98892775  -101753.31777915
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87993102
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51241202 eV

  energy without entropy =     -941.51241202  energy(sigma->0) =     -941.51241202


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   52(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4543
 total energy-change (2. order) : 0.6874325E-07  (-0.9562804E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8762434 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49555.03722669
  -Hartree energ DENC   =    -17302.17743143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84376891
  PAW double counting   =    101756.92938846  -101753.25814523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.88116645
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51241195 eV

  energy without entropy =     -941.51241195  energy(sigma->0) =     -941.51241195


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5752       3 -71.5848       4 -71.3428       5 -71.8256
       6 -71.2533       7 -71.2275       8 -71.5536       9 -71.6419      10 -71.3644
      11 -71.7307      12 -71.2545      13 -71.2424      14 -71.5034      15 -71.6294
      16 -71.3166      17 -71.8134      18 -71.2520      19 -71.2965      20 -71.8249
      21 -71.3334      22 -71.2177      23 -71.6215      24 -71.4610      25 -71.3266
      26 -71.7561      27 -71.3249      28 -71.2071      29 -71.6787      30 -71.4792
      31 -71.2874      32 -71.9949      33 -71.3510      34 -71.2162      35 -71.6451
      36 -71.4737      37 -71.4510      38 -71.8112      39 -71.7756      40 -71.5717
      41 -72.0654      42 -71.5248      43 -71.4550      44 -71.7316      45 -71.7941
      46 -71.5758      47 -72.0152      48 -71.5305      49 -71.4613      50 -71.8113
      51 -71.7536      52 -71.5392      53 -72.1310      54 -71.5239      55 -71.4358
      56 -71.8004      57 -71.7214      58 -71.5186      59 -72.1753      60 -71.5016
      61 -71.4242      62 -71.7908      63 -71.7341      64 -71.5329      65 -72.0880
      66 -71.5005      67 -71.4341      68 -71.7179      69 -71.7502      70 -71.5314
      71 -72.1287      72 -71.5056      73 -70.9065      74 -71.2092      75 -71.1778
      76 -71.0128      77 -74.4143      78 -70.9691      79 -44.3191      80 -44.8606
      81 -44.5049      82 -44.4247      83 -45.2208      84 -44.3932      85 -44.3146
      86 -44.6013      87 -44.5703      88 -44.4306      89 -45.0068      90 -44.3760
      91 -44.3088      92 -44.6761      93 -44.5863      94 -44.4264      95 -45.1075
      96 -44.3716      97 -44.8745      98 -45.0332      99 -44.6510     100 -44.6883
     101 -45.0316     102 -44.5723     103 -44.6937     104 -45.1281     105 -44.7978
     106 -44.5835     107 -45.0010     108 -44.7296     109 -86.2730     110 -86.6320
     111 -86.5639     112 -86.3608     113 -86.9084     114 -86.3385     115 -86.2656
     116 -86.6393     117 -86.5864     118 -86.3792     119 -86.8365     120 -86.3368
     121 -86.2725     122 -86.5915     123 -86.5921     124 -86.3671     125 -86.9342
     126 -86.3437     127 -35.7268     128 -38.0641     129 -35.6785     130 -35.6335
     131 -37.6663     132 -35.8691     133 -36.0234
 
 
 
 E-fermi :   2.2798     XC(G=0): -10.0042     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3404      2.00000
      2     -36.2555      2.00000
      3     -36.2353      2.00000
      4     -36.1580      2.00000
      5     -36.1521      2.00000
      6     -36.1481      2.00000
      7     -36.1235      2.00000
      8     -35.9802      2.00000
      9     -35.9690      2.00000
     10     -35.9104      2.00000
     11     -35.8483      2.00000
     12     -35.8203      2.00000
     13     -35.8025      2.00000
     14     -35.7991      2.00000
     15     -35.7627      2.00000
     16     -35.7317      2.00000
     17     -35.7109      2.00000
     18     -35.7026      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6389      2.00000
     22     -35.5538      2.00000
     23     -35.5493      2.00000
     24     -35.5479      2.00000
     25     -35.5173      2.00000
     26     -35.5012      2.00000
     27     -35.4968      2.00000
     28     -35.4427      2.00000
     29     -35.4386      2.00000
     30     -35.4336      2.00000
     31     -19.1518      2.00000
     32     -18.6469      2.00000
     33     -18.5648      2.00000
     34     -18.4947      2.00000
     35     -18.3596      2.00000
     36     -18.3350      2.00000
     37     -18.3157      2.00000
     38     -18.2750      2.00000
     39     -18.2332      2.00000
     40     -18.2151      2.00000
     41     -18.1028      2.00000
     42     -18.0744      2.00000
     43     -18.0481      2.00000
     44     -18.0358      2.00000
     45     -18.0144      2.00000
     46     -18.0120      2.00000
     47     -17.9665      2.00000
     48     -17.8879      2.00000
     49     -17.8825      2.00000
     50     -17.6826      2.00000
     51     -17.5947      2.00000
     52     -17.5342      2.00000
     53     -17.5077      2.00000
     54     -17.4980      2.00000
     55     -17.4417      2.00000
     56     -17.4244      2.00000
     57     -17.3890      2.00000
     58     -17.3669      2.00000
     59     -17.3597      2.00000
     60     -17.3484      2.00000
     61     -17.3049      2.00000
     62     -17.2981      2.00000
     63     -17.2872      2.00000
     64     -17.2714      2.00000
     65     -17.2508      2.00000
     66     -17.2230      2.00000
     67     -17.1991      2.00000
     68     -17.1981      2.00000
     69     -17.1904      2.00000
     70     -17.1640      2.00000
     71     -17.1534      2.00000
     72     -17.1387      2.00000
     73     -17.1166      2.00000
     74     -17.1143      2.00000
     75     -17.0808      2.00000
     76     -17.0712      2.00000
     77     -17.0665      2.00000
     78     -17.0593      2.00000
     79     -17.0498      2.00000
     80     -17.0465      2.00000
     81     -17.0303      2.00000
     82     -17.0260      2.00000
     83     -17.0180      2.00000
     84     -16.9992      2.00000
     85     -16.9825      2.00000
     86     -16.9696      2.00000
     87     -16.9660      2.00000
     88     -16.9468      2.00000
     89     -16.9452      2.00000
     90     -16.9424      2.00000
     91     -16.9333      2.00000
     92     -16.9145      2.00000
     93     -16.9066      2.00000
     94     -16.8962      2.00000
     95     -16.8774      2.00000
     96     -16.8663      2.00000
     97     -16.8652      2.00000
     98     -16.8542      2.00000
     99     -16.8517      2.00000
    100     -16.8421      2.00000
    101     -16.8291      2.00000
    102     -16.8225      2.00000
    103     -16.8157      2.00000
    104     -16.8012      2.00000
    105     -16.7884      2.00000
    106     -16.7782      2.00000
    107     -16.7663      2.00000
    108     -16.7640      2.00000
    109     -16.7583      2.00000
    110     -16.7509      2.00000
    111     -16.7327      2.00000
    112     -16.7213      2.00000
    113     -16.7004      2.00000
    114     -16.6946      2.00000
    115     -16.6919      2.00000
    116     -16.6825      2.00000
    117     -16.6776      2.00000
    118     -16.6744      2.00000
    119     -16.6614      2.00000
    120     -16.6596      2.00000
    121     -16.6397      2.00000
    122     -16.6287      2.00000
    123     -16.6019      2.00000
    124     -16.5989      2.00000
    125     -16.5828      2.00000
    126     -16.5762      2.00000
    127     -16.5644      2.00000
    128     -16.5618      2.00000
    129     -16.5493      2.00000
    130     -16.5446      2.00000
    131     -16.5398      2.00000
    132     -16.4770      2.00000
    133     -16.4705      2.00000
    134     -16.4507      2.00000
    135     -16.4307      2.00000
    136     -16.4280      2.00000
    137     -16.4046      2.00000
    138     -16.3521      2.00000
    139     -16.3463      2.00000
    140     -15.7592      2.00000
    141     -15.6917      2.00000
    142     -15.6811      2.00000
    143     -15.6604      2.00000
    144     -15.5689      2.00000
    145     -15.5097      2.00000
    146     -15.4755      2.00000
    147     -15.4503      2.00000
    148     -15.4191      2.00000
    149     -15.4023      2.00000
    150     -15.3883      2.00000
    151     -15.3670      2.00000
    152     -15.3646      2.00000
    153     -15.3575      2.00000
    154     -15.3455      2.00000
    155     -15.3099      2.00000
    156     -15.2893      2.00000
    157     -15.2781      2.00000
    158     -15.2442      2.00000
    159     -15.2335      2.00000
    160     -15.2019      2.00000
    161     -15.1966      2.00000
    162     -15.1876      2.00000
    163     -15.1797      2.00000
    164     -15.1755      2.00000
    165     -15.1675      2.00000
    166     -15.1561      2.00000
    167     -15.1451      2.00000
    168     -15.1321      2.00000
    169     -15.1246      2.00000
    170     -15.0958      2.00000
    171     -15.0904      2.00000
    172     -15.0688      2.00000
    173     -15.0607      2.00000
    174     -15.0591      2.00000
    175     -15.0215      2.00000
    176     -14.9877      2.00000
    177     -14.9728      2.00000
    178     -14.9697      2.00000
    179     -14.9567      2.00000
    180     -14.9519      2.00000
    181     -14.9397      2.00000
    182     -14.9338      2.00000
    183     -14.9327      2.00000
    184     -14.9310      2.00000
    185     -14.8950      2.00000
    186     -14.8568      2.00000
    187     -14.8541      2.00000
    188     -14.8396      2.00000
    189     -14.8349      2.00000
    190     -14.8279      2.00000
    191     -14.7764      2.00000
    192     -14.7634      2.00000
    193     -14.7591      2.00000
    194     -14.7452      2.00000
    195     -14.7256      2.00000
    196     -14.5772      2.00000
    197     -14.5367      2.00000
    198     -14.4548      2.00000
    199      -6.8669      2.00000
    200      -5.5169      2.00000
    201      -5.2734      2.00000
    202      -5.2077      2.00000
    203      -5.1644      2.00000
    204      -5.1138      2.00000
    205      -4.9898      2.00000
    206      -4.9571      2.00000
    207      -4.9427      2.00000
    208      -4.9247      2.00000
    209      -4.9121      2.00000
    210      -4.8158      2.00000
    211      -4.7386      2.00000
    212      -4.7318      2.00000
    213      -4.6793      2.00000
    214      -4.6695      2.00000
    215      -4.6460      2.00000
    216      -4.5925      2.00000
    217      -4.5886      2.00000
    218      -3.6510      2.00000
    219      -3.3480      2.00000
    220      -3.3199      2.00000
    221      -3.2324      2.00000
    222      -3.1624      2.00000
    223      -3.0883      2.00000
    224      -3.0832      2.00000
    225      -3.0670      2.00000
    226      -3.0628      2.00000
    227      -3.0333      2.00000
    228      -3.0031      2.00000
    229      -2.9516      2.00000
    230      -2.9358      2.00000
    231      -2.9104      2.00000
    232      -2.8905      2.00000
    233      -2.8566      2.00000
    234      -2.8497      2.00000
    235      -2.8370      2.00000
    236      -2.8336      2.00000
    237      -2.8188      2.00000
    238      -2.8083      2.00000
    239      -2.7902      2.00000
    240      -2.7819      2.00000
    241      -2.7597      2.00000
    242      -2.7497      2.00000
    243      -2.7286      2.00000
    244      -2.7175      2.00000
    245      -2.6696      2.00000
    246      -2.6626      2.00000
    247      -2.6558      2.00000
    248      -2.6336      2.00000
    249      -2.6282      2.00000
    250      -2.6125      2.00000
    251      -2.6032      2.00000
    252      -2.5713      2.00000
    253      -2.5602      2.00000
    254      -2.5323      2.00000
    255      -2.5296      2.00000
    256      -2.5212      2.00000
    257      -2.4742      2.00000
    258      -2.4621      2.00000
    259      -2.4494      2.00000
    260      -2.4423      2.00000
    261      -2.3692      2.00000
    262      -2.3579      2.00000
    263      -2.3518      2.00000
    264      -2.3482      2.00000
    265      -2.3338      2.00000
    266      -2.3102      2.00000
    267      -2.2949      2.00000
    268      -2.2853      2.00000
    269      -2.2805      2.00000
    270      -2.2049      2.00000
    271      -2.1975      2.00000
    272      -2.1917      2.00000
    273      -2.1680      2.00000
    274      -2.1665      2.00000
    275      -2.1187      2.00000
    276      -1.9672      2.00000
    277      -1.6926      2.00000
    278      -1.6536      2.00000
    279      -1.3422      2.00000
    280      -1.2662      2.00000
    281      -1.1061      2.00000
    282      -1.0847      2.00000
    283      -1.0361      2.00000
    284      -1.0071      2.00000
    285      -0.9282      2.00000
    286      -0.9003      2.00000
    287      -0.8788      2.00000
    288      -0.8545      2.00000
    289      -0.8402      2.00000
    290      -0.8179      2.00000
    291      -0.7585      2.00000
    292      -0.7561      2.00000
    293      -0.7289      2.00000
    294      -0.7029      2.00000
    295      -0.6842      2.00000
    296      -0.6664      2.00000
    297      -0.6386      2.00000
    298      -0.6228      2.00000
    299      -0.6037      2.00000
    300      -0.5903      2.00000
    301      -0.5858      2.00000
    302      -0.5720      2.00000
    303      -0.5358      2.00000
    304      -0.5252      2.00000
    305      -0.5181      2.00000
    306      -0.5094      2.00000
    307      -0.4505      2.00000
    308      -0.4360      2.00000
    309      -0.4190      2.00000
    310      -0.4106      2.00000
    311      -0.4099      2.00000
    312      -0.3990      2.00000
    313      -0.3972      2.00000
    314      -0.3781      2.00000
    315      -0.3639      2.00000
    316      -0.3521      2.00000
    317      -0.3073      2.00000
    318      -0.2924      2.00000
    319      -0.2816      2.00000
    320      -0.2754      2.00000
    321      -0.2501      2.00000
    322      -0.2411      2.00000
    323      -0.2364      2.00000
    324      -0.2321      2.00000
    325      -0.1797      2.00000
    326      -0.1768      2.00000
    327      -0.1500      2.00000
    328      -0.1267      2.00000
    329      -0.1098      2.00000
    330      -0.0995      2.00000
    331      -0.0961      2.00000
    332      -0.0857      2.00000
    333      -0.0707      2.00000
    334      -0.0663      2.00000
    335      -0.0370      2.00000
    336       0.0010      2.00000
    337       0.0057      2.00000
    338       0.0213      2.00000
    339       0.0848      2.00000
    340       0.1061      2.00000
    341       0.1193      2.00000
    342       0.1257      2.00000
    343       0.1416      2.00000
    344       0.1580      2.00000
    345       0.1903      2.00000
    346       0.2089      2.00000
    347       0.2209      2.00000
    348       0.2354      2.00000
    349       0.2576      2.00000
    350       0.2637      2.00000
    351       0.2797      2.00000
    352       0.2879      2.00000
    353       0.3025      2.00000
    354       0.3169      2.00000
    355       0.3706      2.00000
    356       0.3711      2.00000
    357       0.4009      2.00000
    358       0.4051      2.00000
    359       0.4214      2.00000
    360       0.4315      2.00000
    361       0.4440      2.00000
    362       0.4495      2.00000
    363       0.5206      2.00000
    364       0.5228      2.00000
    365       0.5677      2.00000
    366       0.6467      2.00000
    367       0.6497      2.00000
    368       0.7657      2.00000
    369       0.7777      2.00000
    370       0.8511      2.00000
    371       0.8906      2.00000
    372       0.8969      2.00000
    373       0.9352      2.00000
    374       0.9687      2.00000
    375       0.9919      2.00000
    376       1.0113      2.00000
    377       1.0368      2.00000
    378       1.0421      2.00000
    379       1.0593      2.00000
    380       1.0878      2.00000
    381       1.1046      2.00000
    382       1.1213      2.00000
    383       1.1332      2.00000
    384       1.1546      2.00000
    385       1.1639      2.00000
    386       1.1668      2.00000
    387       1.2050      2.00000
    388       1.2211      2.00000
    389       1.2386      2.00000
    390       1.2465      2.00000
    391       1.2541      2.00000
    392       1.2709      2.00000
    393       1.2852      2.00000
    394       1.2896      2.00000
    395       1.3288      2.00000
    396       1.3473      2.00000
    397       1.3680      2.00000
    398       1.3958      2.00000
    399       1.4256      2.00000
    400       1.4371      2.00000
    401       1.4428      2.00000
    402       1.4590      2.00000
    403       1.4676      2.00000
    404       1.4727      2.00000
    405       1.4787      2.00000
    406       1.4972      2.00000
    407       1.5060      2.00000
    408       1.5399      2.00000
    409       1.5594      2.00000
    410       1.5684      2.00000
    411       1.5742      2.00000
    412       1.5872      2.00000
    413       1.5993      2.00000
    414       1.6039      2.00000
    415       1.6483      2.00000
    416       1.6516      2.00000
    417       1.6611      2.00000
    418       1.6897      2.00000
    419       1.7108      2.00000
    420       1.7397      2.00000
    421       1.7515      2.00000
    422       1.7781      2.00000
    423       1.7978      2.00000
    424       1.8188      2.00000
    425       1.8272      2.00000
    426       1.8777      2.00000
    427       1.9100      2.00000
    428       1.9128      2.00000
    429       1.9212      2.00000
    430       1.9884      2.00000
    431       1.9909      2.00000
    432       2.0071      2.00000
    433       6.8079      0.00000
    434       7.5874      0.00000
    435       7.7311      0.00000
    436       8.0717      0.00000
    437       8.1392      0.00000
    438       8.1748      0.00000
    439       8.2118      0.00000
    440       8.4202      0.00000
    441       8.4679      0.00000
    442       8.4746      0.00000
    443       8.5395      0.00000
    444       8.5456      0.00000
    445       8.5491      0.00000
    446       8.5732      0.00000
    447       8.5893      0.00000
    448       8.6119      0.00000
    449       8.6518      0.00000
    450       8.6771      0.00000
    451       8.7112      0.00000
    452       8.7388      0.00000
    453       8.7565      0.00000
    454       8.7677      0.00000
    455       8.8382      0.00000
    456       8.8498      0.00000
    457       8.8627      0.00000
    458       8.8950      0.00000
    459       8.9163      0.00000
    460       8.9342      0.00000
    461       8.9387      0.00000
    462       8.9505      0.00000
    463       8.9523      0.00000
    464       8.9717      0.00000
    465       8.9913      0.00000
    466       9.0070      0.00000
    467       9.0285      0.00000
    468       9.0611      0.00000
    469       9.0947      0.00000
    470       9.1361      0.00000
    471       9.1506      0.00000
    472       9.1576      0.00000
    473       9.1738      0.00000
    474       9.2004      0.00000
    475       9.2144      0.00000
    476       9.2289      0.00000
    477       9.2557      0.00000
    478       9.2727      0.00000
    479       9.2805      0.00000
    480       9.2897      0.00000
    481       9.3021      0.00000
    482       9.3114      0.00000
    483       9.3242      0.00000
    484       9.3359      0.00000
    485       9.3635      0.00000
    486       9.3755      0.00000
    487       9.4026      0.00000
    488       9.4401      0.00000
    489       9.4407      0.00000
    490       9.4506      0.00000
    491       9.4605      0.00000
    492       9.4774      0.00000
    493       9.4903      0.00000
    494       9.4964      0.00000
    495       9.5112      0.00000
    496       9.5214      0.00000
    497       9.5289      0.00000
    498       9.5471      0.00000
    499       9.5844      0.00000
    500       9.5942      0.00000
    501       9.5987      0.00000
    502       9.6264      0.00000
    503       9.6325      0.00000
    504       9.6460      0.00000
    505       9.6595      0.00000
    506       9.6706      0.00000
    507       9.6782      0.00000
    508       9.6997      0.00000
    509       9.7059      0.00000
    510       9.7330      0.00000
    511       9.7443      0.00000
    512       9.7547      0.00000
    513       9.7660      0.00000
    514       9.7683      0.00000
    515       9.7958      0.00000
    516       9.8041      0.00000
    517       9.8148      0.00000
    518       9.8352      0.00000
    519       9.8481      0.00000
    520       9.8566      0.00000
    521       9.8772      0.00000
    522       9.8918      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3404      2.00000
      2     -36.2555      2.00000
      3     -36.2353      2.00000
      4     -36.1580      2.00000
      5     -36.1521      2.00000
      6     -36.1481      2.00000
      7     -36.1235      2.00000
      8     -35.9802      2.00000
      9     -35.9690      2.00000
     10     -35.9104      2.00000
     11     -35.8483      2.00000
     12     -35.8203      2.00000
     13     -35.8025      2.00000
     14     -35.7991      2.00000
     15     -35.7627      2.00000
     16     -35.7317      2.00000
     17     -35.7109      2.00000
     18     -35.7026      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6389      2.00000
     22     -35.5538      2.00000
     23     -35.5493      2.00000
     24     -35.5478      2.00000
     25     -35.5173      2.00000
     26     -35.5012      2.00000
     27     -35.4968      2.00000
     28     -35.4427      2.00000
     29     -35.4386      2.00000
     30     -35.4336      2.00000
     31     -19.1632      2.00000
     32     -18.6738      2.00000
     33     -18.5276      2.00000
     34     -18.4593      2.00000
     35     -18.3862      2.00000
     36     -18.3356      2.00000
     37     -18.3178      2.00000
     38     -18.2692      2.00000
     39     -18.2303      2.00000
     40     -18.1922      2.00000
     41     -18.1189      2.00000
     42     -18.0963      2.00000
     43     -18.0580      2.00000
     44     -18.0359      2.00000
     45     -18.0089      2.00000
     46     -17.9978      2.00000
     47     -17.9751      2.00000
     48     -17.9078      2.00000
     49     -17.8557      2.00000
     50     -17.6384      2.00000
     51     -17.6295      2.00000
     52     -17.5338      2.00000
     53     -17.4916      2.00000
     54     -17.4828      2.00000
     55     -17.4597      2.00000
     56     -17.4419      2.00000
     57     -17.3899      2.00000
     58     -17.3709      2.00000
     59     -17.3333      2.00000
     60     -17.3279      2.00000
     61     -17.3244      2.00000
     62     -17.3007      2.00000
     63     -17.2852      2.00000
     64     -17.2536      2.00000
     65     -17.2360      2.00000
     66     -17.2211      2.00000
     67     -17.2055      2.00000
     68     -17.1916      2.00000
     69     -17.1876      2.00000
     70     -17.1725      2.00000
     71     -17.1626      2.00000
     72     -17.1533      2.00000
     73     -17.1254      2.00000
     74     -17.1023      2.00000
     75     -17.0949      2.00000
     76     -17.0852      2.00000
     77     -17.0734      2.00000
     78     -17.0587      2.00000
     79     -17.0583      2.00000
     80     -17.0406      2.00000
     81     -17.0313      2.00000
     82     -17.0182      2.00000
     83     -17.0166      2.00000
     84     -17.0030      2.00000
     85     -16.9842      2.00000
     86     -16.9776      2.00000
     87     -16.9738      2.00000
     88     -16.9568      2.00000
     89     -16.9501      2.00000
     90     -16.9369      2.00000
     91     -16.9309      2.00000
     92     -16.9192      2.00000
     93     -16.9103      2.00000
     94     -16.8900      2.00000
     95     -16.8870      2.00000
     96     -16.8756      2.00000
     97     -16.8664      2.00000
     98     -16.8544      2.00000
     99     -16.8501      2.00000
    100     -16.8408      2.00000
    101     -16.8219      2.00000
    102     -16.8141      2.00000
    103     -16.8111      2.00000
    104     -16.7974      2.00000
    105     -16.7843      2.00000
    106     -16.7777      2.00000
    107     -16.7669      2.00000
    108     -16.7643      2.00000
    109     -16.7503      2.00000
    110     -16.7419      2.00000
    111     -16.7374      2.00000
    112     -16.7217      2.00000
    113     -16.7150      2.00000
    114     -16.7058      2.00000
    115     -16.6993      2.00000
    116     -16.6961      2.00000
    117     -16.6848      2.00000
    118     -16.6758      2.00000
    119     -16.6597      2.00000
    120     -16.6374      2.00000
    121     -16.6280      2.00000
    122     -16.6202      2.00000
    123     -16.6033      2.00000
    124     -16.5879      2.00000
    125     -16.5863      2.00000
    126     -16.5804      2.00000
    127     -16.5745      2.00000
    128     -16.5589      2.00000
    129     -16.5492      2.00000
    130     -16.5447      2.00000
    131     -16.5343      2.00000
    132     -16.4942      2.00000
    133     -16.4723      2.00000
    134     -16.4451      2.00000
    135     -16.4348      2.00000
    136     -16.4097      2.00000
    137     -16.3969      2.00000
    138     -16.3681      2.00000
    139     -16.3445      2.00000
    140     -15.7657      2.00000
    141     -15.7040      2.00000
    142     -15.6728      2.00000
    143     -15.6277      2.00000
    144     -15.5545      2.00000
    145     -15.5047      2.00000
    146     -15.4846      2.00000
    147     -15.4615      2.00000
    148     -15.4443      2.00000
    149     -15.4094      2.00000
    150     -15.3791      2.00000
    151     -15.3736      2.00000
    152     -15.3622      2.00000
    153     -15.3495      2.00000
    154     -15.3332      2.00000
    155     -15.3064      2.00000
    156     -15.2950      2.00000
    157     -15.2851      2.00000
    158     -15.2454      2.00000
    159     -15.2273      2.00000
    160     -15.2160      2.00000
    161     -15.2095      2.00000
    162     -15.1966      2.00000
    163     -15.1878      2.00000
    164     -15.1784      2.00000
    165     -15.1749      2.00000
    166     -15.1658      2.00000
    167     -15.1473      2.00000
    168     -15.1378      2.00000
    169     -15.1169      2.00000
    170     -15.0946      2.00000
    171     -15.0752      2.00000
    172     -15.0733      2.00000
    173     -15.0525      2.00000
    174     -15.0434      2.00000
    175     -15.0346      2.00000
    176     -15.0148      2.00000
    177     -15.0049      2.00000
    178     -14.9850      2.00000
    179     -14.9772      2.00000
    180     -14.9577      2.00000
    181     -14.9320      2.00000
    182     -14.9201      2.00000
    183     -14.9149      2.00000
    184     -14.8963      2.00000
    185     -14.8854      2.00000
    186     -14.8681      2.00000
    187     -14.8553      2.00000
    188     -14.8452      2.00000
    189     -14.8254      2.00000
    190     -14.7962      2.00000
    191     -14.7732      2.00000
    192     -14.7717      2.00000
    193     -14.7552      2.00000
    194     -14.7303      2.00000
    195     -14.7136      2.00000
    196     -14.5656      2.00000
    197     -14.5258      2.00000
    198     -14.4584      2.00000
    199      -6.8677      2.00000
    200      -5.4368      2.00000
    201      -5.3190      2.00000
    202      -5.2270      2.00000
    203      -5.0965      2.00000
    204      -5.0720      2.00000
    205      -5.0032      2.00000
    206      -4.9769      2.00000
    207      -4.9597      2.00000
    208      -4.9298      2.00000
    209      -4.8824      2.00000
    210      -4.8017      2.00000
    211      -4.7930      2.00000
    212      -4.7496      2.00000
    213      -4.7019      2.00000
    214      -4.6781      2.00000
    215      -4.6617      2.00000
    216      -4.6040      2.00000
    217      -4.5369      2.00000
    218      -3.7793      2.00000
    219      -3.4345      2.00000
    220      -3.3954      2.00000
    221      -3.2727      2.00000
    222      -3.1964      2.00000
    223      -3.1408      2.00000
    224      -3.1123      2.00000
    225      -3.0988      2.00000
    226      -3.0799      2.00000
    227      -3.0531      2.00000
    228      -3.0146      2.00000
    229      -2.9832      2.00000
    230      -2.9641      2.00000
    231      -2.9575      2.00000
    232      -2.9349      2.00000
    233      -2.9304      2.00000
    234      -2.9046      2.00000
    235      -2.8613      2.00000
    236      -2.8153      2.00000
    237      -2.7897      2.00000
    238      -2.7802      2.00000
    239      -2.7739      2.00000
    240      -2.7586      2.00000
    241      -2.7353      2.00000
    242      -2.7283      2.00000
    243      -2.7214      2.00000
    244      -2.7018      2.00000
    245      -2.6857      2.00000
    246      -2.6707      2.00000
    247      -2.6562      2.00000
    248      -2.6334      2.00000
    249      -2.6278      2.00000
    250      -2.5907      2.00000
    251      -2.5891      2.00000
    252      -2.5760      2.00000
    253      -2.5647      2.00000
    254      -2.5380      2.00000
    255      -2.5145      2.00000
    256      -2.4929      2.00000
    257      -2.4819      2.00000
    258      -2.4498      2.00000
    259      -2.4448      2.00000
    260      -2.4011      2.00000
    261      -2.3827      2.00000
    262      -2.3715      2.00000
    263      -2.3430      2.00000
    264      -2.3352      2.00000
    265      -2.2838      2.00000
    266      -2.2687      2.00000
    267      -2.2449      2.00000
    268      -2.2195      2.00000
    269      -2.1992      2.00000
    270      -2.1918      2.00000
    271      -2.1743      2.00000
    272      -2.1446      2.00000
    273      -2.1188      2.00000
    274      -2.0873      2.00000
    275      -2.0441      2.00000
    276      -1.9640      2.00000
    277      -1.7078      2.00000
    278      -1.6477      2.00000
    279      -1.2038      2.00000
    280      -1.1323      2.00000
    281      -1.0836      2.00000
    282      -1.0675      2.00000
    283      -0.9851      2.00000
    284      -0.9808      2.00000
    285      -0.9537      2.00000
    286      -0.8609      2.00000
    287      -0.8443      2.00000
    288      -0.8304      2.00000
    289      -0.7954      2.00000
    290      -0.7791      2.00000
    291      -0.7548      2.00000
    292      -0.7375      2.00000
    293      -0.7247      2.00000
    294      -0.7074      2.00000
    295      -0.6926      2.00000
    296      -0.6746      2.00000
    297      -0.6570      2.00000
    298      -0.6423      2.00000
    299      -0.6135      2.00000
    300      -0.6082      2.00000
    301      -0.5959      2.00000
    302      -0.5628      2.00000
    303      -0.5507      2.00000
    304      -0.5414      2.00000
    305      -0.5105      2.00000
    306      -0.4909      2.00000
    307      -0.4679      2.00000
    308      -0.4610      2.00000
    309      -0.4405      2.00000
    310      -0.4251      2.00000
    311      -0.3954      2.00000
    312      -0.3720      2.00000
    313      -0.3642      2.00000
    314      -0.3597      2.00000
    315      -0.3458      2.00000
    316      -0.3330      2.00000
    317      -0.3045      2.00000
    318      -0.2999      2.00000
    319      -0.2906      2.00000
    320      -0.2837      2.00000
    321      -0.2597      2.00000
    322      -0.2358      2.00000
    323      -0.2265      2.00000
    324      -0.2235      2.00000
    325      -0.2149      2.00000
    326      -0.1978      2.00000
    327      -0.1761      2.00000
    328      -0.1555      2.00000
    329      -0.1491      2.00000
    330      -0.1304      2.00000
    331      -0.1185      2.00000
    332      -0.1118      2.00000
    333      -0.0741      2.00000
    334      -0.0636      2.00000
    335      -0.0472      2.00000
    336      -0.0087      2.00000
    337       0.0109      2.00000
    338       0.0147      2.00000
    339       0.0400      2.00000
    340       0.0452      2.00000
    341       0.0644      2.00000
    342       0.0865      2.00000
    343       0.0955      2.00000
    344       0.1188      2.00000
    345       0.1557      2.00000
    346       0.1729      2.00000
    347       0.2007      2.00000
    348       0.2197      2.00000
    349       0.2333      2.00000
    350       0.2407      2.00000
    351       0.2575      2.00000
    352       0.2810      2.00000
    353       0.3049      2.00000
    354       0.3341      2.00000
    355       0.3459      2.00000
    356       0.3763      2.00000
    357       0.4138      2.00000
    358       0.4247      2.00000
    359       0.4604      2.00000
    360       0.4740      2.00000
    361       0.4887      2.00000
    362       0.5301      2.00000
    363       0.5499      2.00000
    364       0.5635      2.00000
    365       0.6481      2.00000
    366       0.6798      2.00000
    367       0.6978      2.00000
    368       0.7179      2.00000
    369       0.7218      2.00000
    370       0.7893      2.00000
    371       0.8530      2.00000
    372       0.8826      2.00000
    373       0.9322      2.00000
    374       0.9598      2.00000
    375       0.9882      2.00000
    376       1.0236      2.00000
    377       1.0615      2.00000
    378       1.0823      2.00000
    379       1.1006      2.00000
    380       1.1073      2.00000
    381       1.1236      2.00000
    382       1.1415      2.00000
    383       1.1531      2.00000
    384       1.1632      2.00000
    385       1.2073      2.00000
    386       1.2208      2.00000
    387       1.2308      2.00000
    388       1.2494      2.00000
    389       1.2547      2.00000
    390       1.2599      2.00000
    391       1.2835      2.00000
    392       1.2885      2.00000
    393       1.3007      2.00000
    394       1.3164      2.00000
    395       1.3354      2.00000
    396       1.3521      2.00000
    397       1.3669      2.00000
    398       1.3904      2.00000
    399       1.3991      2.00000
    400       1.4168      2.00000
    401       1.4247      2.00000
    402       1.4411      2.00000
    403       1.4531      2.00000
    404       1.4703      2.00000
    405       1.4758      2.00000
    406       1.4883      2.00000
    407       1.4898      2.00000
    408       1.5103      2.00000
    409       1.5141      2.00000
    410       1.5404      2.00000
    411       1.5546      2.00000
    412       1.5698      2.00000
    413       1.5957      2.00000
    414       1.6017      2.00000
    415       1.6170      2.00000
    416       1.6255      2.00000
    417       1.6404      2.00000
    418       1.6529      2.00000
    419       1.6915      2.00000
    420       1.7053      2.00000
    421       1.7178      2.00000
    422       1.7400      2.00000
    423       1.7655      2.00000
    424       1.7798      2.00000
    425       1.7930      2.00000
    426       1.8124      2.00000
    427       1.8349      2.00000
    428       1.8798      2.00000
    429       1.9319      2.00000
    430       1.9617      2.00000
    431       1.9934      2.00000
    432       2.0430      2.00000
    433       7.2319      0.00000
    434       7.9337      0.00000
    435       7.9853      0.00000
    436       8.0777      0.00000
    437       8.0983      0.00000
    438       8.1742      0.00000
    439       8.2424      0.00000
    440       8.3151      0.00000
    441       8.3746      0.00000
    442       8.4542      0.00000
    443       8.4712      0.00000
    444       8.5127      0.00000
    445       8.5501      0.00000
    446       8.5678      0.00000
    447       8.5920      0.00000
    448       8.6041      0.00000
    449       8.6469      0.00000
    450       8.6894      0.00000
    451       8.7017      0.00000
    452       8.7307      0.00000
    453       8.7617      0.00000
    454       8.7985      0.00000
    455       8.8170      0.00000
    456       8.8319      0.00000
    457       8.8606      0.00000
    458       8.8786      0.00000
    459       8.9061      0.00000
    460       8.9088      0.00000
    461       8.9355      0.00000
    462       8.9767      0.00000
    463       8.9970      0.00000
    464       9.0122      0.00000
    465       9.0220      0.00000
    466       9.0341      0.00000
    467       9.0785      0.00000
    468       9.0930      0.00000
    469       9.1085      0.00000
    470       9.1272      0.00000
    471       9.1491      0.00000
    472       9.1659      0.00000
    473       9.1864      0.00000
    474       9.1880      0.00000
    475       9.2033      0.00000
    476       9.2168      0.00000
    477       9.2251      0.00000
    478       9.2594      0.00000
    479       9.2607      0.00000
    480       9.2699      0.00000
    481       9.2922      0.00000
    482       9.3123      0.00000
    483       9.3182      0.00000
    484       9.3351      0.00000
    485       9.3640      0.00000
    486       9.3708      0.00000
    487       9.3875      0.00000
    488       9.4015      0.00000
    489       9.4064      0.00000
    490       9.4113      0.00000
    491       9.4176      0.00000
    492       9.4407      0.00000
    493       9.4612      0.00000
    494       9.4693      0.00000
    495       9.4905      0.00000
    496       9.5176      0.00000
    497       9.5243      0.00000
    498       9.5410      0.00000
    499       9.5493      0.00000
    500       9.5634      0.00000
    501       9.5734      0.00000
    502       9.5958      0.00000
    503       9.6039      0.00000
    504       9.6116      0.00000
    505       9.6166      0.00000
    506       9.6469      0.00000
    507       9.6530      0.00000
    508       9.6723      0.00000
    509       9.6801      0.00000
    510       9.6887      0.00000
    511       9.6922      0.00000
    512       9.7081      0.00000
    513       9.7197      0.00000
    514       9.7272      0.00000
    515       9.7677      0.00000
    516       9.7795      0.00000
    517       9.8057      0.00000
    518       9.8143      0.00000
    519       9.8257      0.00000
    520       9.8369      0.00000
    521       9.8479      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3404      2.00000
      2     -36.2555      2.00000
      3     -36.2353      2.00000
      4     -36.1580      2.00000
      5     -36.1521      2.00000
      6     -36.1482      2.00000
      7     -36.1235      2.00000
      8     -35.9802      2.00000
      9     -35.9690      2.00000
     10     -35.9104      2.00000
     11     -35.8483      2.00000
     12     -35.8203      2.00000
     13     -35.8025      2.00000
     14     -35.7991      2.00000
     15     -35.7627      2.00000
     16     -35.7317      2.00000
     17     -35.7109      2.00000
     18     -35.7026      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6389      2.00000
     22     -35.5538      2.00000
     23     -35.5493      2.00000
     24     -35.5478      2.00000
     25     -35.5173      2.00000
     26     -35.5012      2.00000
     27     -35.4968      2.00000
     28     -35.4427      2.00000
     29     -35.4386      2.00000
     30     -35.4336      2.00000
     31     -19.1621      2.00000
     32     -18.6653      2.00000
     33     -18.5591      2.00000
     34     -18.4402      2.00000
     35     -18.3749      2.00000
     36     -18.3408      2.00000
     37     -18.3341      2.00000
     38     -18.2555      2.00000
     39     -18.2307      2.00000
     40     -18.1945      2.00000
     41     -18.1264      2.00000
     42     -18.0963      2.00000
     43     -18.0488      2.00000
     44     -18.0297      2.00000
     45     -18.0107      2.00000
     46     -17.9946      2.00000
     47     -17.9785      2.00000
     48     -17.9190      2.00000
     49     -17.8508      2.00000
     50     -17.6258      2.00000
     51     -17.6184      2.00000
     52     -17.5549      2.00000
     53     -17.4892      2.00000
     54     -17.4687      2.00000
     55     -17.4468      2.00000
     56     -17.4371      2.00000
     57     -17.3980      2.00000
     58     -17.3901      2.00000
     59     -17.3488      2.00000
     60     -17.3295      2.00000
     61     -17.3190      2.00000
     62     -17.3075      2.00000
     63     -17.2671      2.00000
     64     -17.2529      2.00000
     65     -17.2453      2.00000
     66     -17.2236      2.00000
     67     -17.2078      2.00000
     68     -17.1993      2.00000
     69     -17.1912      2.00000
     70     -17.1811      2.00000
     71     -17.1697      2.00000
     72     -17.1339      2.00000
     73     -17.1174      2.00000
     74     -17.0989      2.00000
     75     -17.0899      2.00000
     76     -17.0758      2.00000
     77     -17.0704      2.00000
     78     -17.0644      2.00000
     79     -17.0543      2.00000
     80     -17.0471      2.00000
     81     -17.0358      2.00000
     82     -17.0190      2.00000
     83     -17.0083      2.00000
     84     -17.0039      2.00000
     85     -16.9877      2.00000
     86     -16.9797      2.00000
     87     -16.9740      2.00000
     88     -16.9665      2.00000
     89     -16.9519      2.00000
     90     -16.9489      2.00000
     91     -16.9353      2.00000
     92     -16.9249      2.00000
     93     -16.8981      2.00000
     94     -16.8830      2.00000
     95     -16.8790      2.00000
     96     -16.8751      2.00000
     97     -16.8636      2.00000
     98     -16.8545      2.00000
     99     -16.8437      2.00000
    100     -16.8345      2.00000
    101     -16.8246      2.00000
    102     -16.8151      2.00000
    103     -16.8018      2.00000
    104     -16.7990      2.00000
    105     -16.7870      2.00000
    106     -16.7829      2.00000
    107     -16.7762      2.00000
    108     -16.7603      2.00000
    109     -16.7570      2.00000
    110     -16.7495      2.00000
    111     -16.7419      2.00000
    112     -16.7320      2.00000
    113     -16.7114      2.00000
    114     -16.7033      2.00000
    115     -16.7005      2.00000
    116     -16.6966      2.00000
    117     -16.6839      2.00000
    118     -16.6656      2.00000
    119     -16.6584      2.00000
    120     -16.6359      2.00000
    121     -16.6260      2.00000
    122     -16.6200      2.00000
    123     -16.6025      2.00000
    124     -16.5909      2.00000
    125     -16.5828      2.00000
    126     -16.5778      2.00000
    127     -16.5723      2.00000
    128     -16.5578      2.00000
    129     -16.5507      2.00000
    130     -16.5444      2.00000
    131     -16.5319      2.00000
    132     -16.4954      2.00000
    133     -16.4732      2.00000
    134     -16.4478      2.00000
    135     -16.4359      2.00000
    136     -16.4061      2.00000
    137     -16.3967      2.00000
    138     -16.3721      2.00000
    139     -16.3419      2.00000
    140     -15.7496      2.00000
    141     -15.7024      2.00000
    142     -15.6602      2.00000
    143     -15.6374      2.00000
    144     -15.5577      2.00000
    145     -15.5096      2.00000
    146     -15.5036      2.00000
    147     -15.4634      2.00000
    148     -15.4245      2.00000
    149     -15.4088      2.00000
    150     -15.3885      2.00000
    151     -15.3797      2.00000
    152     -15.3660      2.00000
    153     -15.3492      2.00000
    154     -15.3282      2.00000
    155     -15.3190      2.00000
    156     -15.2913      2.00000
    157     -15.2776      2.00000
    158     -15.2466      2.00000
    159     -15.2352      2.00000
    160     -15.2190      2.00000
    161     -15.1998      2.00000
    162     -15.1941      2.00000
    163     -15.1828      2.00000
    164     -15.1803      2.00000
    165     -15.1749      2.00000
    166     -15.1627      2.00000
    167     -15.1532      2.00000
    168     -15.1375      2.00000
    169     -15.1125      2.00000
    170     -15.1003      2.00000
    171     -15.0853      2.00000
    172     -15.0695      2.00000
    173     -15.0531      2.00000
    174     -15.0444      2.00000
    175     -15.0299      2.00000
    176     -15.0072      2.00000
    177     -14.9983      2.00000
    178     -14.9884      2.00000
    179     -14.9743      2.00000
    180     -14.9561      2.00000
    181     -14.9349      2.00000
    182     -14.9229      2.00000
    183     -14.9105      2.00000
    184     -14.8979      2.00000
    185     -14.8917      2.00000
    186     -14.8665      2.00000
    187     -14.8551      2.00000
    188     -14.8414      2.00000
    189     -14.8312      2.00000
    190     -14.7912      2.00000
    191     -14.7727      2.00000
    192     -14.7684      2.00000
    193     -14.7617      2.00000
    194     -14.7300      2.00000
    195     -14.7134      2.00000
    196     -14.5662      2.00000
    197     -14.5255      2.00000
    198     -14.4583      2.00000
    199      -6.8674      2.00000
    200      -5.4138      2.00000
    201      -5.3047      2.00000
    202      -5.2750      2.00000
    203      -5.1036      2.00000
    204      -5.0646      2.00000
    205      -5.0058      2.00000
    206      -4.9625      2.00000
    207      -4.9526      2.00000
    208      -4.9361      2.00000
    209      -4.8843      2.00000
    210      -4.8013      2.00000
    211      -4.7921      2.00000
    212      -4.7482      2.00000
    213      -4.6989      2.00000
    214      -4.6762      2.00000
    215      -4.6646      2.00000
    216      -4.6067      2.00000
    217      -4.5373      2.00000
    218      -3.7044      2.00000
    219      -3.5003      2.00000
    220      -3.3861      2.00000
    221      -3.2710      2.00000
    222      -3.2419      2.00000
    223      -3.1465      2.00000
    224      -3.1298      2.00000
    225      -3.0932      2.00000
    226      -3.0700      2.00000
    227      -3.0435      2.00000
    228      -3.0133      2.00000
    229      -2.9891      2.00000
    230      -2.9760      2.00000
    231      -2.9676      2.00000
    232      -2.9597      2.00000
    233      -2.9121      2.00000
    234      -2.8932      2.00000
    235      -2.8758      2.00000
    236      -2.8084      2.00000
    237      -2.7991      2.00000
    238      -2.7873      2.00000
    239      -2.7558      2.00000
    240      -2.7406      2.00000
    241      -2.7282      2.00000
    242      -2.7215      2.00000
    243      -2.7147      2.00000
    244      -2.7020      2.00000
    245      -2.6956      2.00000
    246      -2.6825      2.00000
    247      -2.6599      2.00000
    248      -2.6474      2.00000
    249      -2.6194      2.00000
    250      -2.6024      2.00000
    251      -2.5921      2.00000
    252      -2.5598      2.00000
    253      -2.5497      2.00000
    254      -2.5451      2.00000
    255      -2.5150      2.00000
    256      -2.4970      2.00000
    257      -2.4767      2.00000
    258      -2.4494      2.00000
    259      -2.4414      2.00000
    260      -2.3942      2.00000
    261      -2.3888      2.00000
    262      -2.3759      2.00000
    263      -2.3389      2.00000
    264      -2.3318      2.00000
    265      -2.2959      2.00000
    266      -2.2717      2.00000
    267      -2.2296      2.00000
    268      -2.2137      2.00000
    269      -2.2007      2.00000
    270      -2.1804      2.00000
    271      -2.1690      2.00000
    272      -2.1393      2.00000
    273      -2.1208      2.00000
    274      -2.0892      2.00000
    275      -2.0439      2.00000
    276      -1.9641      2.00000
    277      -1.6851      2.00000
    278      -1.6473      2.00000
    279      -1.2002      2.00000
    280      -1.1520      2.00000
    281      -1.0897      2.00000
    282      -1.0716      2.00000
    283      -0.9959      2.00000
    284      -0.9595      2.00000
    285      -0.9367      2.00000
    286      -0.8946      2.00000
    287      -0.8524      2.00000
    288      -0.8274      2.00000
    289      -0.7960      2.00000
    290      -0.7802      2.00000
    291      -0.7495      2.00000
    292      -0.7284      2.00000
    293      -0.7242      2.00000
    294      -0.7153      2.00000
    295      -0.6845      2.00000
    296      -0.6657      2.00000
    297      -0.6516      2.00000
    298      -0.6437      2.00000
    299      -0.6285      2.00000
    300      -0.6151      2.00000
    301      -0.5884      2.00000
    302      -0.5633      2.00000
    303      -0.5415      2.00000
    304      -0.5359      2.00000
    305      -0.5338      2.00000
    306      -0.4909      2.00000
    307      -0.4771      2.00000
    308      -0.4587      2.00000
    309      -0.4474      2.00000
    310      -0.4261      2.00000
    311      -0.3926      2.00000
    312      -0.3895      2.00000
    313      -0.3732      2.00000
    314      -0.3573      2.00000
    315      -0.3392      2.00000
    316      -0.3207      2.00000
    317      -0.3103      2.00000
    318      -0.2962      2.00000
    319      -0.2869      2.00000
    320      -0.2690      2.00000
    321      -0.2634      2.00000
    322      -0.2382      2.00000
    323      -0.2321      2.00000
    324      -0.2244      2.00000
    325      -0.2083      2.00000
    326      -0.2028      2.00000
    327      -0.1718      2.00000
    328      -0.1561      2.00000
    329      -0.1445      2.00000
    330      -0.1336      2.00000
    331      -0.1138      2.00000
    332      -0.1003      2.00000
    333      -0.0735      2.00000
    334      -0.0625      2.00000
    335      -0.0305      2.00000
    336      -0.0109      2.00000
    337      -0.0030      2.00000
    338       0.0133      2.00000
    339       0.0346      2.00000
    340       0.0493      2.00000
    341       0.0657      2.00000
    342       0.0742      2.00000
    343       0.0858      2.00000
    344       0.1375      2.00000
    345       0.1624      2.00000
    346       0.1678      2.00000
    347       0.1943      2.00000
    348       0.2139      2.00000
    349       0.2283      2.00000
    350       0.2512      2.00000
    351       0.2552      2.00000
    352       0.2817      2.00000
    353       0.3078      2.00000
    354       0.3339      2.00000
    355       0.3403      2.00000
    356       0.3857      2.00000
    357       0.4059      2.00000
    358       0.4277      2.00000
    359       0.4512      2.00000
    360       0.4806      2.00000
    361       0.4879      2.00000
    362       0.5178      2.00000
    363       0.5508      2.00000
    364       0.5645      2.00000
    365       0.6444      2.00000
    366       0.6797      2.00000
    367       0.6954      2.00000
    368       0.7200      2.00000
    369       0.7261      2.00000
    370       0.7882      2.00000
    371       0.8741      2.00000
    372       0.9087      2.00000
    373       0.9396      2.00000
    374       0.9579      2.00000
    375       1.0022      2.00000
    376       1.0237      2.00000
    377       1.0561      2.00000
    378       1.0767      2.00000
    379       1.0907      2.00000
    380       1.1015      2.00000
    381       1.1110      2.00000
    382       1.1381      2.00000
    383       1.1644      2.00000
    384       1.1826      2.00000
    385       1.1915      2.00000
    386       1.2065      2.00000
    387       1.2374      2.00000
    388       1.2414      2.00000
    389       1.2546      2.00000
    390       1.2594      2.00000
    391       1.2743      2.00000
    392       1.2924      2.00000
    393       1.3081      2.00000
    394       1.3314      2.00000
    395       1.3464      2.00000
    396       1.3480      2.00000
    397       1.3672      2.00000
    398       1.3825      2.00000
    399       1.4055      2.00000
    400       1.4184      2.00000
    401       1.4295      2.00000
    402       1.4395      2.00000
    403       1.4448      2.00000
    404       1.4597      2.00000
    405       1.4684      2.00000
    406       1.4862      2.00000
    407       1.4949      2.00000
    408       1.5008      2.00000
    409       1.5165      2.00000
    410       1.5253      2.00000
    411       1.5562      2.00000
    412       1.5774      2.00000
    413       1.5894      2.00000
    414       1.6102      2.00000
    415       1.6163      2.00000
    416       1.6211      2.00000
    417       1.6382      2.00000
    418       1.6691      2.00000
    419       1.6877      2.00000
    420       1.7094      2.00000
    421       1.7232      2.00000
    422       1.7410      2.00000
    423       1.7566      2.00000
    424       1.7840      2.00000
    425       1.8012      2.00000
    426       1.8126      2.00000
    427       1.8332      2.00000
    428       1.8795      2.00000
    429       1.9305      2.00000
    430       1.9628      2.00000
    431       1.9938      2.00000
    432       2.0416      2.00000
    433       7.2425      0.00000
    434       7.8731      0.00000
    435       8.0018      0.00000
    436       8.0881      0.00000
    437       8.1166      0.00000
    438       8.1348      0.00000
    439       8.2817      0.00000
    440       8.3117      0.00000
    441       8.3777      0.00000
    442       8.4572      0.00000
    443       8.4633      0.00000
    444       8.4973      0.00000
    445       8.5173      0.00000
    446       8.5717      0.00000
    447       8.6201      0.00000
    448       8.6237      0.00000
    449       8.6618      0.00000
    450       8.6869      0.00000
    451       8.7384      0.00000
    452       8.7481      0.00000
    453       8.7609      0.00000
    454       8.7892      0.00000
    455       8.8187      0.00000
    456       8.8385      0.00000
    457       8.8728      0.00000
    458       8.8880      0.00000
    459       8.9120      0.00000
    460       8.9262      0.00000
    461       8.9346      0.00000
    462       8.9614      0.00000
    463       8.9734      0.00000
    464       9.0154      0.00000
    465       9.0217      0.00000
    466       9.0333      0.00000
    467       9.0593      0.00000
    468       9.0923      0.00000
    469       9.1006      0.00000
    470       9.1307      0.00000
    471       9.1403      0.00000
    472       9.1501      0.00000
    473       9.1633      0.00000
    474       9.1819      0.00000
    475       9.1925      0.00000
    476       9.2095      0.00000
    477       9.2236      0.00000
    478       9.2354      0.00000
    479       9.2654      0.00000
    480       9.2766      0.00000
    481       9.2985      0.00000
    482       9.3099      0.00000
    483       9.3258      0.00000
    484       9.3431      0.00000
    485       9.3505      0.00000
    486       9.3581      0.00000
    487       9.3714      0.00000
    488       9.3806      0.00000
    489       9.4035      0.00000
    490       9.4211      0.00000
    491       9.4338      0.00000
    492       9.4419      0.00000
    493       9.4605      0.00000
    494       9.4854      0.00000
    495       9.5058      0.00000
    496       9.5223      0.00000
    497       9.5283      0.00000
    498       9.5381      0.00000
    499       9.5452      0.00000
    500       9.5573      0.00000
    501       9.5764      0.00000
    502       9.5889      0.00000
    503       9.5990      0.00000
    504       9.6082      0.00000
    505       9.6229      0.00000
    506       9.6359      0.00000
    507       9.6507      0.00000
    508       9.6625      0.00000
    509       9.6753      0.00000
    510       9.6883      0.00000
    511       9.6922      0.00000
    512       9.7180      0.00000
    513       9.7303      0.00000
    514       9.7435      0.00000
    515       9.7471      0.00000
    516       9.7668      0.00000
    517       9.8110      0.00000
    518       9.8195      0.00000
    519       9.8331      0.00000
    520       9.8432      0.00000
    521       9.8600      0.00000
    522       9.8709      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3404      2.00000
      2     -36.2555      2.00000
      3     -36.2353      2.00000
      4     -36.1580      2.00000
      5     -36.1522      2.00000
      6     -36.1481      2.00000
      7     -36.1235      2.00000
      8     -35.9802      2.00000
      9     -35.9690      2.00000
     10     -35.9104      2.00000
     11     -35.8483      2.00000
     12     -35.8203      2.00000
     13     -35.8025      2.00000
     14     -35.7991      2.00000
     15     -35.7627      2.00000
     16     -35.7317      2.00000
     17     -35.7109      2.00000
     18     -35.7026      2.00000
     19     -35.6974      2.00000
     20     -35.6909      2.00000
     21     -35.6389      2.00000
     22     -35.5538      2.00000
     23     -35.5493      2.00000
     24     -35.5478      2.00000
     25     -35.5173      2.00000
     26     -35.5012      2.00000
     27     -35.4968      2.00000
     28     -35.4427      2.00000
     29     -35.4386      2.00000
     30     -35.4336      2.00000
     31     -19.1591      2.00000
     32     -18.6575      2.00000
     33     -18.5682      2.00000
     34     -18.4433      2.00000
     35     -18.3903      2.00000
     36     -18.3453      2.00000
     37     -18.2995      2.00000
     38     -18.2775      2.00000
     39     -18.2171      2.00000
     40     -18.2074      2.00000
     41     -18.1293      2.00000
     42     -18.0948      2.00000
     43     -18.0376      2.00000
     44     -18.0327      2.00000
     45     -18.0161      2.00000
     46     -18.0033      2.00000
     47     -17.9795      2.00000
     48     -17.9139      2.00000
     49     -17.8510      2.00000
     50     -17.6519      2.00000
     51     -17.5862      2.00000
     52     -17.5146      2.00000
     53     -17.4866      2.00000
     54     -17.4811      2.00000
     55     -17.4568      2.00000
     56     -17.4476      2.00000
     57     -17.3944      2.00000
     58     -17.3758      2.00000
     59     -17.3502      2.00000
     60     -17.3314      2.00000
     61     -17.3239      2.00000
     62     -17.3074      2.00000
     63     -17.2900      2.00000
     64     -17.2505      2.00000
     65     -17.2301      2.00000
     66     -17.2163      2.00000
     67     -17.2052      2.00000
     68     -17.1987      2.00000
     69     -17.1868      2.00000
     70     -17.1736      2.00000
     71     -17.1668      2.00000
     72     -17.1543      2.00000
     73     -17.1301      2.00000
     74     -17.1181      2.00000
     75     -17.1011      2.00000
     76     -17.0884      2.00000
     77     -17.0688      2.00000
     78     -17.0561      2.00000
     79     -17.0506      2.00000
     80     -17.0374      2.00000
     81     -17.0276      2.00000
     82     -17.0171      2.00000
     83     -17.0095      2.00000
     84     -16.9899      2.00000
     85     -16.9853      2.00000
     86     -16.9744      2.00000
     87     -16.9701      2.00000
     88     -16.9662      2.00000
     89     -16.9462      2.00000
     90     -16.9459      2.00000
     91     -16.9341      2.00000
     92     -16.9211      2.00000
     93     -16.9131      2.00000
     94     -16.9040      2.00000
     95     -16.8857      2.00000
     96     -16.8741      2.00000
     97     -16.8658      2.00000
     98     -16.8526      2.00000
     99     -16.8436      2.00000
    100     -16.8325      2.00000
    101     -16.8300      2.00000
    102     -16.8116      2.00000
    103     -16.8068      2.00000
    104     -16.7950      2.00000
    105     -16.7838      2.00000
    106     -16.7764      2.00000
    107     -16.7728      2.00000
    108     -16.7666      2.00000
    109     -16.7494      2.00000
    110     -16.7457      2.00000
    111     -16.7352      2.00000
    112     -16.7319      2.00000
    113     -16.7145      2.00000
    114     -16.7053      2.00000
    115     -16.7026      2.00000
    116     -16.6915      2.00000
    117     -16.6776      2.00000
    118     -16.6727      2.00000
    119     -16.6603      2.00000
    120     -16.6413      2.00000
    121     -16.6246      2.00000
    122     -16.6210      2.00000
    123     -16.6033      2.00000
    124     -16.5916      2.00000
    125     -16.5883      2.00000
    126     -16.5791      2.00000
    127     -16.5712      2.00000
    128     -16.5580      2.00000
    129     -16.5478      2.00000
    130     -16.5462      2.00000
    131     -16.5331      2.00000
    132     -16.4939      2.00000
    133     -16.4728      2.00000
    134     -16.4444      2.00000
    135     -16.4354      2.00000
    136     -16.4056      2.00000
    137     -16.3991      2.00000
    138     -16.3709      2.00000
    139     -16.3425      2.00000
    140     -15.7659      2.00000
    141     -15.6941      2.00000
    142     -15.6646      2.00000
    143     -15.6162      2.00000
    144     -15.5613      2.00000
    145     -15.5019      2.00000
    146     -15.4955      2.00000
    147     -15.4612      2.00000
    148     -15.4488      2.00000
    149     -15.4089      2.00000
    150     -15.3934      2.00000
    151     -15.3855      2.00000
    152     -15.3461      2.00000
    153     -15.3383      2.00000
    154     -15.3253      2.00000
    155     -15.3177      2.00000
    156     -15.3031      2.00000
    157     -15.2797      2.00000
    158     -15.2447      2.00000
    159     -15.2299      2.00000
    160     -15.2149      2.00000
    161     -15.2118      2.00000
    162     -15.1969      2.00000
    163     -15.1902      2.00000
    164     -15.1745      2.00000
    165     -15.1728      2.00000
    166     -15.1664      2.00000
    167     -15.1557      2.00000
    168     -15.1329      2.00000
    169     -15.1069      2.00000
    170     -15.0957      2.00000
    171     -15.0852      2.00000
    172     -15.0756      2.00000
    173     -15.0491      2.00000
    174     -15.0461      2.00000
    175     -15.0356      2.00000
    176     -15.0085      2.00000
    177     -14.9992      2.00000
    178     -14.9869      2.00000
    179     -14.9771      2.00000
    180     -14.9556      2.00000
    181     -14.9361      2.00000
    182     -14.9206      2.00000
    183     -14.9115      2.00000
    184     -14.8937      2.00000
    185     -14.8881      2.00000
    186     -14.8681      2.00000
    187     -14.8561      2.00000
    188     -14.8428      2.00000
    189     -14.8271      2.00000
    190     -14.7954      2.00000
    191     -14.7798      2.00000
    192     -14.7686      2.00000
    193     -14.7602      2.00000
    194     -14.7299      2.00000
    195     -14.7146      2.00000
    196     -14.5660      2.00000
    197     -14.5252      2.00000
    198     -14.4587      2.00000
    199      -6.8670      2.00000
    200      -5.4216      2.00000
    201      -5.3354      2.00000
    202      -5.2252      2.00000
    203      -5.1000      2.00000
    204      -5.0693      2.00000
    205      -4.9946      2.00000
    206      -4.9712      2.00000
    207      -4.9640      2.00000
    208      -4.9327      2.00000
    209      -4.8822      2.00000
    210      -4.8000      2.00000
    211      -4.7896      2.00000
    212      -4.7536      2.00000
    213      -4.7058      2.00000
    214      -4.6771      2.00000
    215      -4.6601      2.00000
    216      -4.6023      2.00000
    217      -4.5375      2.00000
    218      -3.6857      2.00000
    219      -3.4914      2.00000
    220      -3.3816      2.00000
    221      -3.2552      2.00000
    222      -3.2390      2.00000
    223      -3.1360      2.00000
    224      -3.1166      2.00000
    225      -3.0878      2.00000
    226      -3.0719      2.00000
    227      -3.0489      2.00000
    228      -3.0139      2.00000
    229      -2.9921      2.00000
    230      -2.9757      2.00000
    231      -2.9615      2.00000
    232      -2.9469      2.00000
    233      -2.9230      2.00000
    234      -2.8966      2.00000
    235      -2.8720      2.00000
    236      -2.8452      2.00000
    237      -2.8034      2.00000
    238      -2.7873      2.00000
    239      -2.7664      2.00000
    240      -2.7430      2.00000
    241      -2.7409      2.00000
    242      -2.7359      2.00000
    243      -2.7213      2.00000
    244      -2.7073      2.00000
    245      -2.6881      2.00000
    246      -2.6671      2.00000
    247      -2.6591      2.00000
    248      -2.6302      2.00000
    249      -2.6248      2.00000
    250      -2.5972      2.00000
    251      -2.5884      2.00000
    252      -2.5606      2.00000
    253      -2.5598      2.00000
    254      -2.5518      2.00000
    255      -2.5128      2.00000
    256      -2.4978      2.00000
    257      -2.4753      2.00000
    258      -2.4418      2.00000
    259      -2.4170      2.00000
    260      -2.4080      2.00000
    261      -2.3949      2.00000
    262      -2.3819      2.00000
    263      -2.3453      2.00000
    264      -2.3332      2.00000
    265      -2.2985      2.00000
    266      -2.2749      2.00000
    267      -2.2616      2.00000
    268      -2.2256      2.00000
    269      -2.2066      2.00000
    270      -2.1839      2.00000
    271      -2.1759      2.00000
    272      -2.1444      2.00000
    273      -2.1189      2.00000
    274      -2.0843      2.00000
    275      -2.0317      2.00000
    276      -1.9665      2.00000
    277      -1.7209      2.00000
    278      -1.6490      2.00000
    279      -1.2163      2.00000
    280      -1.1321      2.00000
    281      -1.0563      2.00000
    282      -1.0464      2.00000
    283      -1.0050      2.00000
    284      -0.9688      2.00000
    285      -0.9505      2.00000
    286      -0.8694      2.00000
    287      -0.8587      2.00000
    288      -0.8090      2.00000
    289      -0.8018      2.00000
    290      -0.7808      2.00000
    291      -0.7631      2.00000
    292      -0.7421      2.00000
    293      -0.7175      2.00000
    294      -0.7033      2.00000
    295      -0.6978      2.00000
    296      -0.6799      2.00000
    297      -0.6662      2.00000
    298      -0.6356      2.00000
    299      -0.6254      2.00000
    300      -0.6189      2.00000
    301      -0.6085      2.00000
    302      -0.5583      2.00000
    303      -0.5470      2.00000
    304      -0.5365      2.00000
    305      -0.5219      2.00000
    306      -0.4912      2.00000
    307      -0.4625      2.00000
    308      -0.4499      2.00000
    309      -0.4363      2.00000
    310      -0.4265      2.00000
    311      -0.3848      2.00000
    312      -0.3750      2.00000
    313      -0.3672      2.00000
    314      -0.3485      2.00000
    315      -0.3412      2.00000
    316      -0.3139      2.00000
    317      -0.3075      2.00000
    318      -0.2991      2.00000
    319      -0.2865      2.00000
    320      -0.2785      2.00000
    321      -0.2670      2.00000
    322      -0.2348      2.00000
    323      -0.2268      2.00000
    324      -0.2154      2.00000
    325      -0.2083      2.00000
    326      -0.1982      2.00000
    327      -0.1789      2.00000
    328      -0.1620      2.00000
    329      -0.1395      2.00000
    330      -0.1290      2.00000
    331      -0.1173      2.00000
    332      -0.1157      2.00000
    333      -0.0871      2.00000
    334      -0.0649      2.00000
    335      -0.0434      2.00000
    336      -0.0081      2.00000
    337       0.0043      2.00000
    338       0.0162      2.00000
    339       0.0468      2.00000
    340       0.0512      2.00000
    341       0.0695      2.00000
    342       0.0870      2.00000
    343       0.0977      2.00000
    344       0.1278      2.00000
    345       0.1538      2.00000
    346       0.1778      2.00000
    347       0.2023      2.00000
    348       0.2161      2.00000
    349       0.2206      2.00000
    350       0.2460      2.00000
    351       0.2559      2.00000
    352       0.2818      2.00000
    353       0.3051      2.00000
    354       0.3365      2.00000
    355       0.3482      2.00000
    356       0.3828      2.00000
    357       0.4098      2.00000
    358       0.4189      2.00000
    359       0.4494      2.00000
    360       0.4774      2.00000
    361       0.4950      2.00000
    362       0.5260      2.00000
    363       0.5491      2.00000
    364       0.5592      2.00000
    365       0.6457      2.00000
    366       0.6764      2.00000
    367       0.6918      2.00000
    368       0.7078      2.00000
    369       0.7221      2.00000
    370       0.8591      2.00000
    371       0.8732      2.00000
    372       0.9020      2.00000
    373       0.9379      2.00000
    374       0.9767      2.00000
    375       0.9951      2.00000
    376       1.0098      2.00000
    377       1.0484      2.00000
    378       1.0622      2.00000
    379       1.0724      2.00000
    380       1.1004      2.00000
    381       1.1129      2.00000
    382       1.1158      2.00000
    383       1.1702      2.00000
    384       1.1711      2.00000
    385       1.2081      2.00000
    386       1.2211      2.00000
    387       1.2267      2.00000
    388       1.2435      2.00000
    389       1.2481      2.00000
    390       1.2638      2.00000
    391       1.2755      2.00000
    392       1.2847      2.00000
    393       1.3062      2.00000
    394       1.3344      2.00000
    395       1.3438      2.00000
    396       1.3520      2.00000
    397       1.3706      2.00000
    398       1.3908      2.00000
    399       1.4052      2.00000
    400       1.4095      2.00000
    401       1.4173      2.00000
    402       1.4300      2.00000
    403       1.4368      2.00000
    404       1.4598      2.00000
    405       1.4759      2.00000
    406       1.4815      2.00000
    407       1.5018      2.00000
    408       1.5076      2.00000
    409       1.5247      2.00000
    410       1.5424      2.00000
    411       1.5558      2.00000
    412       1.5706      2.00000
    413       1.5992      2.00000
    414       1.6049      2.00000
    415       1.6153      2.00000
    416       1.6185      2.00000
    417       1.6495      2.00000
    418       1.6567      2.00000
    419       1.6910      2.00000
    420       1.7070      2.00000
    421       1.7170      2.00000
    422       1.7350      2.00000
    423       1.7633      2.00000
    424       1.7797      2.00000
    425       1.8001      2.00000
    426       1.8118      2.00000
    427       1.8364      2.00000
    428       1.8781      2.00000
    429       1.9324      2.00000
    430       1.9648      2.00000
    431       1.9924      2.00000
    432       2.0410      2.00000
    433       7.1814      0.00000
    434       7.9497      0.00000
    435       7.9643      0.00000
    436       8.0725      0.00000
    437       8.0978      0.00000
    438       8.1427      0.00000
    439       8.2908      0.00000
    440       8.3136      0.00000
    441       8.3909      0.00000
    442       8.4679      0.00000
    443       8.4907      0.00000
    444       8.5131      0.00000
    445       8.5523      0.00000
    446       8.5819      0.00000
    447       8.5988      0.00000
    448       8.6151      0.00000
    449       8.6533      0.00000
    450       8.6755      0.00000
    451       8.6847      0.00000
    452       8.7256      0.00000
    453       8.7452      0.00000
    454       8.8011      0.00000
    455       8.8221      0.00000
    456       8.8360      0.00000
    457       8.8597      0.00000
    458       8.8780      0.00000
    459       8.8993      0.00000
    460       8.9385      0.00000
    461       8.9615      0.00000
    462       8.9776      0.00000
    463       9.0034      0.00000
    464       9.0084      0.00000
    465       9.0192      0.00000
    466       9.0465      0.00000
    467       9.0548      0.00000
    468       9.0932      0.00000
    469       9.1004      0.00000
    470       9.1167      0.00000
    471       9.1392      0.00000
    472       9.1605      0.00000
    473       9.1833      0.00000
    474       9.1961      0.00000
    475       9.2142      0.00000
    476       9.2219      0.00000
    477       9.2266      0.00000
    478       9.2409      0.00000
    479       9.2492      0.00000
    480       9.2685      0.00000
    481       9.2807      0.00000
    482       9.2958      0.00000
    483       9.3266      0.00000
    484       9.3392      0.00000
    485       9.3536      0.00000
    486       9.3621      0.00000
    487       9.3656      0.00000
    488       9.3878      0.00000
    489       9.3971      0.00000
    490       9.4186      0.00000
    491       9.4193      0.00000
    492       9.4320      0.00000
    493       9.4708      0.00000
    494       9.4734      0.00000
    495       9.4987      0.00000
    496       9.5148      0.00000
    497       9.5327      0.00000
    498       9.5445      0.00000
    499       9.5626      0.00000
    500       9.5658      0.00000
    501       9.5784      0.00000
    502       9.5820      0.00000
    503       9.6020      0.00000
    504       9.6154      0.00000
    505       9.6258      0.00000
    506       9.6396      0.00000
    507       9.6586      0.00000
    508       9.6715      0.00000
    509       9.6923      0.00000
    510       9.7022      0.00000
    511       9.7057      0.00000
    512       9.7146      0.00000
    513       9.7261      0.00000
    514       9.7554      0.00000
    515       9.7633      0.00000
    516       9.7851      0.00000
    517       9.8002      0.00000
    518       9.8120      0.00000
    519       9.8294      0.00000
    520       9.8419      0.00000
    521       9.8596      0.00000
    522       9.8741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16935.30289-16778.27460-15841.92772    36.16520   -12.78598   -52.37363
  Hartree  5567.79845  5640.57036  6093.80911    16.94527     3.23187   -23.32886
  E(xc)   -4053.79990 -4053.17655 -4048.89086     0.17394    -0.23481    -0.12174
  Local   -1910.78716 -2119.75997 -3452.09385   -45.04204    -1.51317    68.86991
  n-local -2183.60840 -2182.95767 -2199.81303     1.24007     0.99974    -0.46281
  augment  1164.25525  1162.91522  1165.30509    -0.70080     0.56519     0.51980
  Kinetic 15138.73000 15115.31177 15070.52386   -13.33440     8.89466     6.57868
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.81117   -51.46795   -49.18391    -4.55275    -0.84250    -0.31864
  in kB     -47.73113   -50.32912   -48.09562    -4.45202    -0.82386    -0.31159
  external pressure =      -48.72 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.371E+01 0.983E+02   -.113E+03 0.587E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   -.158E-03 -.871E-04 0.383E-03
   0.989E+02 -.285E+00 0.104E+03   -.119E+03 0.775E+01 -.131E+03   0.205E+02 -.746E+01 0.264E+02   0.286E-03 0.122E-03 0.205E-03
   0.105E+03 0.515E+01 0.890E+02   -.123E+03 0.494E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.347E-03 0.565E-04 -.109E-02
   -.889E+02 0.335E+01 -.958E+02   0.105E+03 -.147E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.293E-03 -.188E-03 0.701E-04
   -.109E+03 0.515E+00 -.104E+03   0.128E+03 -.972E+01 0.132E+03   -.188E+02 0.920E+01 -.275E+02   0.157E-03 -.351E-03 -.110E-02
   -.890E+02 -.176E+01 -.103E+03   0.106E+03 -.877E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.876E-04 -.113E-03 0.415E-03
   -.501E+02 0.789E+02 0.982E+02   0.509E+02 -.988E+02 -.125E+03   -.854E+00 0.199E+02 0.266E+02   0.781E-04 -.167E-04 0.364E-03
   -.577E+02 0.791E+02 0.104E+03   0.620E+02 -.999E+02 -.131E+03   -.424E+01 0.208E+02 0.269E+02   0.496E-04 0.172E-03 0.293E-03
   -.590E+02 0.896E+02 0.850E+02   0.593E+02 -.110E+03 -.110E+03   -.332E+00 0.203E+02 0.250E+02   -.638E-03 0.490E-03 -.126E-02
   0.417E+02 -.729E+02 -.930E+02   -.402E+02 0.925E+02 0.119E+03   -.149E+01 -.196E+02 -.263E+02   -.578E-03 0.355E-04 0.199E-04
   0.663E+02 -.855E+02 -.104E+03   -.687E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   0.247E-03 0.796E-05 -.933E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.601E+00 -.197E+02 -.274E+02   -.139E-03 -.403E-05 0.378E-03
   -.419E+02 -.821E+02 0.990E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   -.326E-04 -.215E-04 0.328E-03
   -.386E+02 -.833E+02 0.101E+03   0.558E+02 0.928E+02 -.128E+03   -.172E+02 -.961E+01 0.276E+02   -.166E-04 -.845E-03 0.696E-05
   -.445E+02 -.904E+02 0.100E+03   0.617E+02 0.997E+02 -.126E+03   -.171E+02 -.935E+01 0.259E+02   -.455E-03 -.132E-02 -.126E-02
   0.390E+02 0.708E+02 -.106E+03   -.559E+02 -.784E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.167E-03 -.384E-03 0.332E-03
   0.519E+02 0.748E+02 -.989E+02   -.695E+02 -.834E+02 0.127E+03   0.176E+02 0.866E+01 -.278E+02   -.329E-04 0.100E-03 -.881E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.897E+01 -.278E+02   0.786E-05 0.314E-03 0.541E-03
   -.913E+02 -.501E+01 0.100E+03   0.109E+03 -.411E+01 -.128E+03   -.174E+02 0.911E+01 0.273E+02   -.366E-03 -.392E-03 -.427E-03
   -.974E+02 -.198E+01 0.102E+03   0.114E+03 -.792E+01 -.130E+03   -.163E+02 0.990E+01 0.287E+02   0.390E-03 0.196E-03 0.101E-02
   -.924E+02 -.139E+01 0.100E+03   0.109E+03 -.824E+01 -.127E+03   -.171E+02 0.963E+01 0.263E+02   -.110E-03 -.320E-03 0.105E-03
   0.852E+02 -.118E+00 -.104E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.279E-04 -.247E-03 -.127E-03
   0.865E+02 -.465E+01 -.875E+02   -.101E+03 0.158E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   0.166E-03 -.277E-03 0.963E-03
   0.849E+02 0.485E+01 -.104E+03   -.101E+03 0.524E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.152E-03 -.381E-03 -.152E-03
   0.522E+02 -.788E+02 0.999E+02   -.525E+02 0.988E+02 -.127E+03   0.308E+00 -.201E+02 0.272E+02   0.241E-03 -.104E-03 -.289E-03
   0.587E+02 -.772E+02 0.102E+03   -.582E+02 0.967E+02 -.131E+03   -.482E+00 -.194E+02 0.283E+02   -.275E-03 0.179E-03 0.605E-03
   0.501E+02 -.790E+02 0.101E+03   -.501E+02 0.986E+02 -.127E+03   0.552E-02 -.196E+02 0.266E+02   0.993E-04 -.351E-04 0.166E-03
   -.441E+02 0.750E+02 -.103E+03   0.428E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.317E-04 0.484E-05 -.105E-03
   -.444E+02 0.803E+02 -.825E+02   0.411E+02 -.995E+02 0.108E+03   0.335E+01 0.191E+02 -.259E+02   -.186E-03 -.123E-03 0.792E-03
   -.480E+02 0.755E+02 -.103E+03   0.472E+02 -.954E+02 0.131E+03   0.786E+00 0.198E+02 -.282E+02   -.466E-05 0.228E-03 -.985E-04
   0.415E+02 0.838E+02 0.100E+03   -.582E+02 -.957E+02 -.127E+03   0.167E+02 0.118E+02 0.269E+02   -.212E-03 -.528E-06 -.253E-03
   0.500E+02 0.714E+02 0.104E+03   -.665E+02 -.828E+02 -.129E+03   0.165E+02 0.113E+02 0.257E+02   -.119E-03 -.371E-02 0.147E-02
   0.455E+02 0.811E+02 0.968E+02   -.627E+02 -.912E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.604E-04 0.296E-04 0.210E-03
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.848E+02 0.129E+03   -.176E+02 -.909E+01 -.270E+02   -.141E-03 0.217E-03 -.173E-03
   -.500E+02 -.703E+02 -.978E+02   0.677E+02 0.791E+02 0.123E+03   -.178E+02 -.886E+01 -.253E+02   0.250E-04 -.114E-02 0.558E-03
   -.417E+02 -.813E+02 -.101E+03   0.593E+02 0.915E+02 0.129E+03   -.177E+02 -.101E+02 -.279E+02   -.247E-03 0.635E-03 -.421E-03
   -.654E+02 -.238E+02 -.359E+01   0.911E+02 0.429E+02 0.392E+01   -.257E+02 -.191E+02 -.331E+00   -.171E-03 0.472E-04 0.249E-03
   -.748E+02 -.245E+02 -.334E+01   0.101E+03 0.440E+02 0.455E+01   -.259E+02 -.194E+02 -.121E+01   0.180E-04 -.289E-03 0.104E-02
   -.655E+02 -.245E+02 -.201E+01   0.915E+02 0.433E+02 0.247E+01   -.260E+02 -.188E+02 -.456E+00   -.262E-03 0.211E-03 -.781E-03
   0.627E+02 0.251E+02 0.251E+01   -.886E+02 -.440E+02 -.284E+01   0.259E+02 0.189E+02 0.332E+00   -.212E-03 0.614E-04 -.194E-03
   0.750E+02 0.227E+02 0.485E+01   -.991E+02 -.438E+02 -.541E+01   0.241E+02 0.210E+02 0.560E+00   0.306E-03 -.536E-03 -.329E-03
   0.638E+02 0.232E+02 -.215E+00   -.895E+02 -.423E+02 0.268E+00   0.257E+02 0.192E+02 -.529E-01   -.329E-03 0.523E-04 0.400E-03
   0.523E+02 -.411E+02 -.358E+01   -.818E+02 0.539E+02 0.370E+01   0.295E+02 -.127E+02 -.115E+00   0.730E-04 -.197E-03 0.158E-03
   0.538E+02 -.328E+02 -.199E+01   -.832E+02 0.462E+02 0.180E+01   0.295E+02 -.134E+02 0.187E+00   -.173E-03 -.289E-03 0.852E-03
   0.512E+02 -.470E+02 0.867E+00   -.804E+02 0.601E+02 -.343E+00   0.293E+02 -.131E+02 -.531E+00   -.585E-04 -.562E-03 -.112E-02
   -.520E+02 0.475E+02 0.172E+01   0.812E+02 -.602E+02 -.225E+01   -.291E+02 0.127E+02 0.530E+00   -.818E-04 -.284E-03 -.161E-03
   -.588E+02 0.176E+02 0.687E+01   0.896E+02 -.278E+02 -.737E+01   -.308E+02 0.102E+02 0.513E+00   -.660E-03 -.188E-02 0.158E-03
   -.525E+02 0.429E+02 -.151E+00   0.820E+02 -.556E+02 0.447E-01   -.295E+02 0.127E+02 0.111E+00   0.141E-03 -.773E-04 0.567E-03
   0.110E+02 0.663E+02 0.116E+01   -.730E+01 -.982E+02 -.141E+01   -.374E+01 0.318E+02 0.251E+00   -.436E-04 0.428E-04 0.183E-03
   0.173E+01 0.677E+02 0.791E+01   0.312E+01 -.995E+02 -.823E+01   -.483E+01 0.317E+02 0.305E+00   0.983E-03 0.304E-03 0.309E-03
   0.101E+02 0.697E+02 0.221E+01   -.646E+01 -.102E+03 -.224E+01   -.364E+01 0.318E+02 0.256E-01   0.310E-03 0.440E-04 -.976E-03
   -.864E+01 -.704E+02 -.826E+01   0.513E+01 0.102E+03 0.903E+01   0.350E+01 -.320E+02 -.776E+00   -.130E-04 -.107E-04 -.222E-03
   0.627E+01 -.624E+02 -.487E+00   -.129E+02 0.940E+02 0.495E+00   0.663E+01 -.315E+02 -.205E-02   0.688E-03 0.316E-03 -.150E-03
   -.105E+02 -.662E+02 -.376E+01   0.669E+01 0.981E+02 0.420E+01   0.378E+01 -.319E+02 -.435E+00   -.271E-04 0.188E-03 0.590E-03
   -.859E+02 0.129E+02 0.230E+01   0.114E+03 0.193E+01 -.324E+01   -.285E+02 -.148E+02 0.945E+00   0.601E-04 -.663E-04 0.203E-03
   -.823E+02 0.340E+01 0.261E+02   0.110E+03 0.122E+02 -.299E+02   -.279E+02 -.156E+02 0.379E+01   -.945E-05 -.233E-03 0.575E-03
   -.874E+02 0.149E+02 0.832E+00   0.116E+03 0.778E-01 -.140E+01   -.285E+02 -.149E+02 0.577E+00   0.370E-04 -.178E-03 -.560E-03
   0.850E+02 -.140E+02 -.192E+01   -.114E+03 -.775E+00 0.149E+01   0.286E+02 0.148E+02 0.431E+00   -.242E-05 -.249E-03 -.775E-05
   0.638E+02 0.797E+01 -.137E+02   -.899E+02 -.246E+02 0.155E+02   0.262E+02 0.166E+02 -.184E+01   0.346E-03 -.671E-03 -.599E-03
   0.853E+02 -.130E+02 0.109E+01   -.114E+03 -.183E+01 -.141E+01   0.284E+02 0.148E+02 0.333E+00   0.843E-04 -.156E-03 0.625E-03
   0.324E+02 -.805E+02 0.339E+01   -.594E+02 0.977E+02 -.446E+01   0.270E+02 -.172E+02 0.107E+01   -.629E-04 0.123E-03 0.210E-03
   0.359E+02 -.735E+02 0.110E+02   -.632E+02 0.904E+02 -.139E+02   0.273E+02 -.169E+02 0.297E+01   0.774E-04 0.203E-03 0.584E-03
   0.323E+02 -.851E+02 0.329E+01   -.595E+02 0.103E+03 -.411E+01   0.272E+02 -.175E+02 0.834E+00   -.472E-04 0.708E-04 -.276E-03
   -.339E+02 0.838E+02 -.123E+01   0.611E+02 -.101E+03 0.682E+00   -.272E+02 0.176E+02 0.561E+00   -.884E-04 0.846E-04 0.177E-03
   -.515E+02 0.555E+02 -.207E+01   0.794E+02 -.693E+02 0.324E+01   -.279E+02 0.138E+02 -.119E+01   0.495E-03 0.373E-03 -.876E-03
   -.316E+02 0.805E+02 -.163E+01   0.586E+02 -.977E+02 0.162E+01   -.270E+02 0.172E+02 0.183E-01   -.479E-04 0.842E-04 0.529E-03
   0.551E+02 0.676E+02 -.338E+01   -.566E+02 -.997E+02 0.315E+01   0.143E+01 0.321E+02 0.237E+00   -.505E-04 -.261E-04 0.270E-03
   0.681E+02 0.721E+02 -.429E+01   -.710E+02 -.104E+03 0.459E+01   0.284E+01 0.323E+02 -.284E+00   -.788E-03 -.307E-03 0.131E-02
   0.557E+02 0.652E+02 -.287E+01   -.572E+02 -.974E+02 0.341E+01   0.151E+01 0.322E+02 -.522E+00   -.135E-03 -.601E-04 -.154E-03
   -.525E+02 -.668E+02 0.996E+01   0.539E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.217E+01   -.208E-03 -.812E-04 -.661E-04
   -.429E+02 -.623E+02 0.153E+02   0.427E+02 0.936E+02 -.174E+02   0.156E+00 -.314E+02 0.211E+01   -.404E-03 -.738E-03 -.152E-02
   -.546E+02 -.684E+02 0.452E+01   0.560E+02 0.100E+03 -.539E+01   -.139E+01 -.321E+02 0.871E+00   0.205E-04 -.592E-04 0.367E-03
   -.119E+00 0.238E+00 0.290E+02   0.232E+00 0.115E+00 -.619E+02   -.113E+00 -.354E+00 0.329E+02   0.134E-04 -.794E-04 -.707E-04
   -.150E+02 -.354E+02 0.156E+02   0.239E+02 0.556E+02 -.395E+02   -.886E+01 -.202E+02 0.238E+02   0.130E-02 0.249E-02 -.392E-02
   0.190E+01 0.307E+01 0.451E+02   -.203E+01 -.296E+01 -.781E+02   0.124E+00 -.103E+00 0.330E+02   0.801E-04 0.406E-04 0.463E-03
   0.326E+00 -.951E+00 0.264E+02   0.138E+00 0.220E+01 -.592E+02   -.469E+00 -.125E+01 0.328E+02   -.483E-04 -.198E-03 0.564E-03
   0.286E+02 0.611E+02 -.701E+01   -.427E+02 -.987E+02 -.177E+01   0.142E+02 0.377E+02 0.871E+01   0.241E-02 0.457E-02 -.195E-02
   0.150E+00 0.375E+00 0.323E+02   -.198E+00 -.225E+00 -.651E+02   0.477E-01 -.149E+00 0.329E+02   0.783E-05 -.417E-04 0.344E-03
   0.106E+03 0.449E+02 -.300E+00   -.104E+03 -.458E+02 0.339E+00   -.191E+01 0.825E+00 -.359E-01   -.161E-03 0.571E-04 0.207E-03
   0.980E+02 0.351E+02 -.172E+01   -.959E+02 -.356E+02 0.137E+01   -.211E+01 0.524E+00 0.327E+00   -.295E-03 -.413E-03 0.126E-02
   0.111E+03 0.474E+02 0.143E+02   -.109E+03 -.482E+02 -.135E+02   -.183E+01 0.785E+00 -.728E+00   0.106E-03 0.385E-03 -.117E-02
   -.107E+03 -.474E+02 -.324E+01   0.105E+03 0.481E+02 0.283E+01   0.197E+01 -.781E+00 0.405E+00   -.155E-03 0.340E-05 0.103E-03
   -.108E+03 -.583E+02 0.392E+00   0.105E+03 0.574E+02 -.609E-01   0.262E+01 0.869E+00 -.343E+00   -.123E-02 -.117E-02 -.338E-03
   -.108E+03 -.476E+02 0.113E+02   0.106E+03 0.484E+02 -.108E+02   0.199E+01 -.776E+00 -.510E+00   -.960E-04 -.812E-05 0.563E-03
   -.958E+02 0.699E+02 0.130E+01   0.955E+02 -.678E+02 -.127E+01   0.330E+00 -.211E+01 -.355E-01   0.124E-04 -.230E-03 0.257E-03
   -.909E+02 0.583E+02 -.517E+01   0.907E+02 -.565E+02 0.412E+01   0.243E+00 -.177E+01 0.104E+01   0.202E-04 0.155E-03 0.548E-03
   -.968E+02 0.765E+02 0.196E+02   0.968E+02 -.745E+02 -.188E+02   0.103E+00 -.205E+01 -.734E+00   -.251E-03 -.264E-03 -.112E-02
   0.889E+02 -.739E+02 -.197E+01   -.887E+02 0.718E+02 0.169E+01   -.222E+00 0.213E+01 0.282E+00   -.173E-03 -.271E-03 -.193E-04
   0.118E+03 -.509E+02 0.725E+00   -.115E+03 0.488E+02 -.481E+00   -.294E+01 0.205E+01 -.243E+00   0.462E-03 0.221E-03 -.844E-03
   0.954E+02 -.696E+02 0.810E+01   -.951E+02 0.675E+02 -.760E+01   -.320E+00 0.211E+01 -.495E+00   -.961E-04 -.240E-03 0.774E-03
   -.109E+02 -.118E+03 0.241E+01   0.928E+01 0.117E+03 -.232E+01   0.162E+01 0.134E+01 -.887E-01   0.168E-03 0.953E-04 0.299E-03
   0.616E+01 -.106E+03 -.540E+01   -.717E+01 0.105E+03 0.461E+01   0.978E+00 0.147E+01 0.781E+00   0.478E-03 0.595E-04 0.361E-03
   -.849E+01 -.119E+03 0.226E+02   0.685E+01 0.118E+03 -.218E+02   0.164E+01 0.118E+01 -.769E+00   0.218E-03 -.963E-04 -.127E-02
   0.149E+02 0.112E+03 -.793E+01   -.132E+02 -.111E+03 0.743E+01   -.174E+01 -.129E+01 0.513E+00   0.153E-03 0.541E-04 0.675E-04
   -.357E+02 0.119E+03 0.126E+01   0.349E+02 -.116E+03 -.125E+01   0.786E+00 -.337E+01 -.143E-01   0.876E-03 0.422E-03 -.505E-03
   0.119E+02 0.118E+03 0.812E+01   -.103E+02 -.116E+03 -.763E+01   -.164E+01 -.132E+01 -.485E+00   0.269E-03 0.157E-03 0.852E-03
   0.180E+01 0.663E+01 -.635E+02   -.149E+01 -.662E+01 0.630E+02   -.309E+00 -.154E-01 0.465E+00   -.311E-04 -.246E-03 0.566E-03
   -.130E+02 0.207E+01 -.376E+02   0.126E+02 -.212E+01 0.384E+02   0.346E+00 0.342E-01 -.753E+00   0.373E-03 -.122E-03 -.292E-02
   0.176E+01 0.931E+00 -.514E+02   -.170E+01 -.916E+00 0.517E+02   -.584E-01 -.185E-01 -.366E+00   -.257E-04 -.790E-04 0.929E-03
   0.329E+01 0.154E+02 0.387E+02   -.320E+01 -.150E+02 -.395E+02   -.104E+00 -.342E+00 0.754E+00   -.354E-04 0.150E-03 0.141E-03
   0.277E+01 -.814E+01 0.654E+02   -.304E+01 0.814E+01 -.645E+02   0.269E+00 -.217E-02 -.886E+00   -.136E-03 -.153E-03 -.222E-02
   -.556E+00 -.498E+00 0.525E+02   0.567E+00 0.494E+00 -.525E+02   -.124E-01 0.481E-02 -.768E-01   -.226E-04 0.796E-04 0.957E-03
   0.476E+01 0.112E+01 -.632E+02   -.462E+01 -.112E+01 0.630E+02   -.140E+00 -.977E-03 0.218E+00   -.263E-04 -.443E-04 -.270E-03
   0.866E+01 -.193E+02 -.536E+02   -.897E+01 0.190E+02 0.530E+02   0.305E+00 0.270E+00 0.608E+00   -.215E-04 -.241E-03 0.166E-02
   0.256E+01 0.403E-01 -.409E+02   -.251E+01 -.369E-01 0.418E+02   -.477E-01 -.108E-01 -.906E+00   -.151E-03 0.116E-03 -.900E-04
   -.626E+01 0.312E+01 0.424E+02   0.621E+01 -.311E+01 -.428E+02   0.474E-01 -.148E-01 0.454E+00   -.339E-04 -.578E-04 -.248E-03
   -.155E+02 0.257E+02 0.404E+02   0.154E+02 -.255E+02 -.413E+02   0.467E-01 -.189E+00 0.921E+00   0.382E-03 -.486E-03 0.206E-02
   -.357E+01 -.152E+01 0.664E+02   0.347E+01 0.154E+01 -.658E+02   0.100E+00 -.174E-01 -.618E+00   0.161E-03 -.197E-03 -.304E-03
   0.102E+02 0.410E+02 0.346E-01   -.112E+02 -.403E+02 0.110E+00   0.101E+01 -.751E+00 -.146E+00   -.801E-05 -.256E-03 0.131E-03
   0.818E+01 0.328E+02 0.105E+02   -.932E+01 -.322E+02 -.104E+02   0.116E+01 -.587E+00 -.633E-01   -.573E-03 -.128E-03 0.100E-02
   0.853E+01 0.438E+02 -.126E+01   -.951E+01 -.429E+02 0.173E+01   0.995E+00 -.849E+00 -.467E+00   -.222E-03 -.928E-04 -.918E-03
   -.676E+01 -.432E+02 -.103E+00   0.776E+01 0.423E+02 -.146E-01   -.997E+00 0.837E+00 0.114E+00   0.391E-04 -.146E-03 -.498E-04
   -.202E+02 -.353E+02 -.262E+01   0.220E+02 0.342E+02 0.254E+01   -.179E+01 0.106E+01 0.892E-01   -.835E-03 -.236E-03 -.285E-03
   -.977E+01 -.413E+02 0.104E+01   0.108E+02 0.405E+02 -.654E+00   -.103E+01 0.771E+00 -.389E+00   0.241E-04 -.302E-03 0.310E-03
   -.409E+02 -.130E+02 0.189E+00   0.408E+02 0.117E+02 -.441E-01   0.172E+00 0.129E+01 -.144E+00   0.251E-03 0.184E-03 0.326E-04
   -.407E+02 -.124E+02 0.624E+01   0.405E+02 0.112E+02 -.659E+01   0.128E+00 0.119E+01 0.352E+00   0.600E-03 0.177E-03 0.657E-03
   -.430E+02 -.137E+02 -.140E+01   0.427E+02 0.125E+02 0.207E+01   0.332E+00 0.120E+01 -.662E+00   0.426E-03 0.116E-03 -.100E-02
   0.410E+02 0.144E+02 0.174E+01   -.408E+02 -.132E+02 -.174E+01   -.264E+00 -.125E+01 0.838E-02   0.281E-03 0.249E-03 -.727E-04
   0.493E+02 0.217E+01 0.598E+00   -.492E+02 -.380E-01 -.498E+00   -.858E-01 -.213E+01 -.105E+00   0.680E-03 -.222E-03 -.109E-04
   0.413E+02 0.122E+02 0.456E+00   -.411E+02 -.109E+02 -.131E+00   -.161E+00 -.129E+01 -.329E+00   0.261E-03 0.167E-03 0.392E-03
   0.316E+02 -.281E+02 -.159E+01   -.304E+02 0.286E+02 0.175E+01   -.114E+01 -.503E+00 -.157E+00   -.171E-03 0.180E-03 0.858E-04
   0.307E+02 -.244E+02 -.326E+01   -.300E+02 0.247E+02 0.270E+01   -.638E+00 -.296E+00 0.568E+00   0.487E-04 0.457E-03 0.442E-03
   0.321E+02 -.334E+02 0.154E+01   -.309E+02 0.338E+02 -.924E+00   -.123E+01 -.398E+00 -.617E+00   -.275E-03 0.272E-03 -.647E-03
   -.302E+02 0.283E+02 -.311E-01   0.289E+02 -.289E+02 -.721E-01   0.127E+01 0.599E+00 0.100E+00   -.695E-04 0.251E-03 -.662E-05
   -.200E+02 0.143E+02 0.938E+01   0.193E+02 -.154E+02 -.830E+01   0.642E+00 0.110E+01 -.107E+01   0.286E-03 0.120E-02 -.177E-03
   -.319E+02 0.288E+02 0.420E+00   0.307E+02 -.293E+02 0.338E-01   0.120E+01 0.484E+00 -.454E+00   -.246E-03 0.187E-03 0.225E-03
   0.115E+01 0.193E+01 -.754E+02   -.128E+01 -.221E+01 0.832E+02   0.119E+00 0.272E+00 -.783E+01   0.113E-04 -.236E-05 0.781E-04
   -.582E+01 -.165E+02 -.715E+02   0.699E+01 0.197E+02 0.788E+02   -.117E+01 -.314E+01 -.736E+01   0.104E-03 0.166E-03 -.600E-03
   -.132E+00 0.203E+00 -.754E+02   0.144E+00 -.233E+00 0.832E+02   -.132E-01 0.274E-01 -.785E+01   0.284E-05 -.752E-05 0.960E-04
   0.231E+00 0.740E+00 -.753E+02   -.264E+00 -.819E+00 0.832E+02   0.308E-01 0.763E-01 -.785E+01   0.607E-05 -.150E-04 -.199E-04
   -.105E+02 -.251E+02 0.499E+02   0.123E+02 0.301E+02 -.553E+02   -.181E+01 -.485E+01 0.540E+01   0.329E-04 -.602E-04 0.285E-03
   0.262E-01 0.777E+00 -.743E+02   -.164E-01 -.851E+00 0.822E+02   -.138E-01 0.672E-01 -.784E+01   0.788E-05 -.660E-05 -.523E-04
   0.146E+02 0.296E+02 -.582E+02   -.166E+02 -.342E+02 0.641E+02   0.209E+01 0.475E+01 -.584E+01   -.412E-04 -.151E-03 0.337E-03
 -----------------------------------------------------------------------------------------------
   -.200E+01 -.123E+02 -.123E+03   -.295E-12 0.938E-12 -.270E-12   0.200E+01 0.123E+02 0.123E+03   0.352E-02 -.563E-02 -.207E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84586      0.70610      0.42721         0.000110     -0.000822      0.004517
      2.69316      0.61590      7.40674         0.019131      0.003459     -0.010581
      2.84417      0.68816     14.24362         0.007466     -0.000986      0.004791
      1.89598      7.54643      6.38732         0.005113     -0.004893     -0.007020
      2.04402      7.57053     13.26900         0.020484     -0.005163     -0.003650
      1.89227      7.55955     20.20761         0.006118     -0.001774      0.003373
      7.57165      2.12699      0.44043        -0.001383      0.001611      0.005086
      7.69595      2.08501      7.41745        -0.009222      0.006967     -0.008088
      7.50143      2.12228     14.27044        -0.018525      0.007783      0.004694
     -2.65696      6.12984      6.35705        -0.014158      0.000576     -0.000422
     -2.85354      6.22541     13.24287        -0.008563      0.000131     -0.007111
     -2.71120      6.14251     20.19494        -0.005325      0.002934      0.002124
      3.95420      5.46944      0.42200        -0.002770     -0.005044      0.002651
      3.95518      5.40763      7.33051        -0.011735     -0.036166     -0.004687
      3.93610      5.39114     14.22535        -0.004563     -0.030544     -0.014680
      0.84245      2.93763      6.42924        -0.003768     -0.008687     -0.001989
      0.77721      2.71749     13.33565        -0.006208      0.009535      0.013638
      0.83872      2.89162     20.22045        -0.001654      0.004151      0.008984
      1.94243      7.62685      3.89095        -0.009682     -0.007340     -0.004694
      1.92254      7.54966     10.77695         0.032850      0.005681     -0.000298
      1.92882      7.59328     17.70615        -0.004541     -0.002316      0.002253
      2.93131      0.74220      2.92967        -0.000894     -0.003194      0.003823
      3.00499      0.74280      9.88848         0.017628     -0.013192     -0.005954
      2.89679      0.70018     16.74568         0.005394     -0.011230      0.006595
     -2.71533      6.16508      3.85872         0.004747     -0.005361     -0.000437
     -2.71749      6.16600     10.75479        -0.023643      0.011677     -0.007997
     -2.73738      6.15116     17.69214         0.001277     -0.000661      0.000758
      7.47063      2.17023      2.94003        -0.002237     -0.002105      0.004566
      7.35141      2.20360      9.88787        -0.012910     -0.005543     -0.006605
      7.45907      2.15884     16.76857        -0.000675      0.000578      0.007258
      0.83783      2.74475      3.92593        -0.006236     -0.003625      0.000164
      0.75293      2.50539     10.88615        -0.008267     -0.090163      0.021379
      0.82070      2.81183     17.72162        -0.001668     -0.002510      0.008393
      3.97054      5.43075      2.92424        -0.001548      0.004378      0.002247
      3.96469      5.44366      9.84060         0.004454     -0.017054     -0.002328
      3.95518      5.43130     16.73361        -0.003152      0.017809     -0.010437
     -0.82831      4.04036      1.69304        -0.002074      0.000798      0.004852
     -0.83587      4.04022      8.68853        -0.000655     -0.007159      0.011130
     -0.85189      4.02107     15.50430        -0.011472      0.001504      0.002582
      5.64271      4.27000      5.10513        -0.006203     -0.002022     -0.003437
      5.65588      4.22227     12.00549         0.005759     -0.008814     -0.002217
      5.62711      4.25435     18.94201        -0.002391      0.002906     -0.000467
      1.72348      5.54663      1.68183        -0.003145     -0.003334      0.001737
      1.72254      5.56985      8.59560        -0.001373     -0.001344      0.005200
      1.71161      5.52239     15.48988         0.001046     -0.011247     -0.008454
      3.07181      2.75079      5.15464        -0.003939     -0.006808     -0.003057
      3.03555      2.67977     12.06059        -0.009660     -0.047082      0.012088
      3.06967      2.75652     18.94497        -0.002433     -0.001372      0.005160
     -0.84739      7.01268      1.65947         0.000085     -0.002373      0.000536
     -0.84136      7.00314      8.58794         0.023574     -0.000728     -0.014359
     -0.86935      6.97980     15.46959         0.007872     -0.001941     -0.004420
      5.67503      1.31365      5.17491        -0.001007     -0.003287     -0.000744
      5.65272      1.25321     12.06139         0.016519     -0.003609      0.005962
      5.64466      1.28890     18.96132         0.000618     -0.003467      0.005573
      5.04109      1.05107      1.62002        -0.001013     -0.001498      0.002032
      4.98815      1.06309      8.42119         0.012191      0.004301     -0.006523
      5.02453      1.01907     15.44823         0.006782     -0.002773      0.008772
     -0.23883      7.28027      5.11318        -0.002372     -0.004094      0.006607
     -0.15665      7.18952     12.12062         0.021008     -0.003583     -0.007752
     -0.24385      7.25009     18.92701         0.000508     -0.002587      0.007821
      6.16358      3.85263      1.62453        -0.001583     -0.001032      0.004159
      6.16794      3.84482      8.45409        -0.004141      0.002639     -0.000857
      6.13956      3.85441     15.46286        -0.009650      0.005167      0.016781
     -1.34673      4.43198      5.08060        -0.004917     -0.002560      0.010385
     -1.37386      4.53369     12.09560        -0.001202      0.013488     -0.019413
     -1.36573      4.44384     18.93090        -0.002282      0.000257      0.003980
      3.16384      3.42230      1.65824         0.000154     -0.001075      0.006921
      3.10980      3.41361      8.62328        -0.018448     -0.012918      0.017480
      3.14386      3.39188     15.50357         0.001212     -0.008537      0.023054
      1.62754      4.87083      5.05285        -0.004622     -0.006170      0.002743
      1.52783      4.71142     11.96888        -0.000512     -0.041858     -0.047397
      1.62745      4.87850     18.90964         0.001015     -0.000423      0.000599
      0.01414      0.01471      1.90536        -0.000764     -0.000966      0.003597
      4.71390      8.16164      8.91778         0.007009      0.021227     -0.110475
      4.76807      8.27595     15.72768         0.000002      0.000443      0.017497
      0.01288     -0.00124      5.37344        -0.004923     -0.006406      0.008664
      9.57055      0.05075     12.09155         0.045294      0.083529     -0.074648
      0.00635      0.01058     19.16725        -0.000255      0.000745      0.002974
      1.20505      2.08638      1.67111         0.000129     -0.001759      0.003288
      1.12108      1.99629      8.57681         0.005175     -0.003656     -0.017781
      1.19894      2.05816     15.56534         0.003158     -0.009314      0.012715
      3.58157      6.21161      5.09147        -0.003920     -0.006629      0.001655
      3.50339      6.02909     12.04889         0.007606      0.000147     -0.012581
      3.58446      6.20932     18.95365         0.000909     -0.001430     -0.000151
      7.17263      0.01648      1.65909        -0.000849     -0.000883      0.001015
      7.10976      0.01872      8.52892         0.000357     -0.006535     -0.015822
      7.16513      0.00384     15.52733         0.004572      0.000503      0.005136
      2.39383      0.01723      5.08907        -0.003874     -0.004223      0.003081
      2.64407     -0.01044     12.04006         0.005839      0.000692      0.000215
      2.40033      0.00624     18.95876         0.000775     -0.001754      0.004136
     -3.57004      6.21471      1.64747        -0.001269     -0.001372      0.001585
     -3.49350      6.19466      8.48589        -0.038830     -0.006894     -0.007575
      5.96201      6.21464     15.50861        -0.002102      0.003402      0.000124
     -1.18558      2.06806      5.10663        -0.004513     -0.004809      0.004077
      8.03019      2.28972     12.06337        -0.049988      0.009620      0.002577
     -1.19174      2.08286     18.96876        -0.000757      0.000727      0.005351
      0.03410      5.50257      6.82629        -0.002185     -0.007490      0.001969
      0.02039      5.46756     13.82966         0.004337     -0.016902     -0.006087
      0.01841      5.51966     20.68847         0.000310     -0.003848      0.003344
      4.74250      2.85667      6.79235        -0.008127      0.001110     -0.000280
      4.73987      2.77123     13.78986        -0.005860     -0.002092      0.012301
      4.77372      2.78307     20.66290        -0.001102      0.001274      0.004207
      4.80123      2.75794      3.38257        -0.000382     -0.005111      0.001743
      4.76199      2.72232     10.25464        -0.005302     -0.010308     -0.001902
      4.79090      2.74928     17.25408         0.002271     -0.007305      0.009064
      0.00022      5.56195      3.36283        -0.004097     -0.000218      0.004207
     -0.00267      5.58337     10.28079        -0.004055      0.008920     -0.008214
     -0.01089      5.52787     17.23485        -0.000322      0.000421     -0.000235
      3.68776      0.27088      1.65828        -0.000943     -0.000222     -0.001507
      3.65899      0.25576      8.56323         0.015083     -0.002665     -0.008420
      3.67115      0.24032     15.48595         0.007995     -0.012760      0.004115
      1.11941      8.05108      5.13748        -0.002372     -0.006426     -0.002794
      1.17938      8.00252     12.05981         0.019952     -0.002203      0.005589
      1.10958      8.03031     18.95522        -0.000649     -0.000292     -0.000175
      7.51486      3.06952      1.67448        -0.002976     -0.001234      0.000770
      7.51236      3.06725      8.60009        -0.007898     -0.001000      0.001176
      7.48325      3.06243     15.51311        -0.001570      0.008881      0.007640
     -2.69084      5.22616      5.09386        -0.003034     -0.000386      0.001281
     -2.75353      5.27768     12.02452        -0.007180      0.004609     -0.004344
     -2.71793      5.22681     18.94412        -0.003361     -0.001189     -0.003623
      3.16779      4.98471      1.67272        -0.000194     -0.001802     -0.000997
      3.15325      4.97626      8.58885        -0.006961     -0.016523      0.006875
      3.15367      4.95327     15.50115        -0.008997     -0.004168     -0.000902
      1.62404      3.30982      5.13684        -0.006083     -0.005513     -0.002860
      1.55703      3.14885     12.06475        -0.007798     -0.034454      0.013662
      1.62470      3.31690     18.95447         0.002041      0.000080      0.000716
     -4.77776      8.23678      6.35129        -0.010136     -0.010026      0.004623
      0.17045      0.46106     12.97245         0.005488      0.072232     -0.007888
      0.00800      0.00688     20.14637        -0.000752     -0.002491     -0.004014
      0.01035      0.00486      2.88372        -0.002525     -0.002929     -0.004092
      0.26909      0.72827     11.39934         0.046856      0.160825      0.027303
      4.77015      8.26831     16.70726        -0.004034     -0.006408      0.016809
      4.45251      7.56573      9.65009         0.071088      0.186950      0.034917
 -----------------------------------------------------------------------------------
    total drift:                                0.002282     -0.001723     -0.003041


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.51241195 eV

  energy  without entropy=     -941.51241195  energy(sigma->0) =     -941.51241195
 
 d Force = 0.5810583E-02[ 0.570E-02, 0.592E-02]  d Energy = 0.5824392E-02-0.138E-04
 d Force =-0.2669307E+00[-0.270E+00,-0.263E+00]  d Ewald  =-0.2669247E+00-0.601E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.81117     -4.55275     -0.31864
     -4.55275    -51.46795     -0.84250
     -0.31864     -0.84250    -49.18391
  FORCES: max atom, RMS     0.203035    0.032955
  FORCE total and by dimension    0.380052    0.186950
  Stress total and by dimension   86.565669   51.467949
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.697E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8854
 eigenvalue spectrum of G is  0.1339  3.6368


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61460.95 KBytes
  max/ min on nodes  :       5755.74       4786.14

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.17: real time   10.22


----------------------------------------- Iteration   53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4303757E-02  (-0.4715653E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8761851 magnetization 

 Broyden mixing:
  rms(total) = 0.14892E-01    rms(broyden)= 0.14771E-01
  rms(prec ) = 0.15164E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.39892540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84568904
  PAW double counting   =    101756.92033676  -101753.24903998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.91467073
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51671578 eV

  energy without entropy =     -941.51671578  energy(sigma->0) =     -941.51671578


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1016146E-02  (-0.1160474E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8762935 magnetization 

 Broyden mixing:
  rms(total) = 0.75342E-02    rms(broyden)= 0.75109E-02
  rms(prec ) = 0.78676E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9490
  0.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.42546795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84721064
  PAW double counting   =    101757.37744382  -101753.70504549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.89176747
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51773193 eV

  energy without entropy =     -941.51773193  energy(sigma->0) =     -941.51773193


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5077
 total energy-change (2. order) : 0.9971717E-04  (-0.3173650E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8762693 magnetization 

 Broyden mixing:
  rms(total) = 0.46647E-02    rms(broyden)= 0.46620E-02
  rms(prec ) = 0.48838E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6216
  1.0203  2.2230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.43974598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84801755
  PAW double counting   =    101757.37530886  -101753.70240307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87870409
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51763221 eV

  energy without entropy =     -941.51763221  energy(sigma->0) =     -941.51763221


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4173
 total energy-change (2. order) : 0.1469716E-04  (-0.2905062E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8762286 magnetization 

 Broyden mixing:
  rms(total) = 0.14403E-02    rms(broyden)= 0.14381E-02
  rms(prec ) = 0.15316E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3733
  2.2081  0.9558  0.9558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.45481102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84878489
  PAW double counting   =    101757.27112615  -101753.59750108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86511098
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51761751 eV

  energy without entropy =     -941.51761751  energy(sigma->0) =     -941.51761751


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  5125
 total energy-change (2. order) : 0.7999595E-05  (-0.1596019E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8762047 magnetization 

 Broyden mixing:
  rms(total) = 0.61375E-03    rms(broyden)= 0.61344E-03
  rms(prec ) = 0.65143E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3838
  2.2846  1.1553  1.1553  0.9398

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.45532297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84882628
  PAW double counting   =    101757.24704036  -101753.57343376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86461394
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51760951 eV

  energy without entropy =     -941.51760951  energy(sigma->0) =     -941.51760951


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   53(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4315
 total energy-change (2. order) : 0.1332228E-06  (-0.7349079E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8762047 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.78850595
  -Hartree energ DENC   =    -17302.45483840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.84880102
  PAW double counting   =    101757.20815886  -101753.53446293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86516245
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.51760938 eV

  energy without entropy =     -941.51760938  energy(sigma->0) =     -941.51760938


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2411       2 -71.5725       3 -71.5857       4 -71.3415       5 -71.8294
       6 -71.2528       7 -71.2281       8 -71.5501       9 -71.6437      10 -71.3627
      11 -71.7337      12 -71.2540      13 -71.2431      14 -71.5017      15 -71.6303
      16 -71.3154      17 -71.8182      18 -71.2516      19 -71.2952      20 -71.8241
      21 -71.3359      22 -71.2158      23 -71.6199      24 -71.4620      25 -71.3253
      26 -71.7554      27 -71.3272      28 -71.2052      29 -71.6778      30 -71.4801
      31 -71.2865      32 -71.9954      33 -71.3536      34 -71.2142      35 -71.6420
      36 -71.4747      37 -71.4499      38 -71.8096      39 -71.7811      40 -71.5687
      41 -72.0667      42 -71.5265      43 -71.4538      44 -71.7304      45 -71.7996
      46 -71.5731      47 -72.0156      48 -71.5322      49 -71.4602      50 -71.8099
      51 -71.7586      52 -71.5362      53 -72.1324      54 -71.5255      55 -71.4351
      56 -71.7982      57 -71.7223      58 -71.5172      59 -72.1771      60 -71.5029
      61 -71.4236      62 -71.7887      63 -71.7346      64 -71.5313      65 -72.0899
      66 -71.5019      67 -71.4334      68 -71.7169      69 -71.7511      70 -71.5302
      71 -72.1307      72 -71.5073      73 -70.9055      74 -71.2097      75 -71.1799
      76 -71.0102      77 -74.4059      78 -70.9699      79 -44.3182      80 -44.8558
      81 -44.5075      82 -44.4228      83 -45.2237      84 -44.3946      85 -44.3137
      86 -44.5990      87 -44.5729      88 -44.4283      89 -45.0058      90 -44.3768
      91 -44.3081      92 -44.6730      93 -44.5888      94 -44.4240      95 -45.1081
      96 -44.3725      97 -44.8730      98 -45.0390      99 -44.6506     100 -44.6859
     101 -45.0328     102 -44.5731     103 -44.6913     104 -45.1279     105 -44.7982
     106 -44.5823     107 -44.9999     108 -44.7334     109 -86.2722     110 -86.6300
     111 -86.5659     112 -86.3591     113 -86.9100     114 -86.3397     115 -86.2648
     116 -86.6373     117 -86.5885     118 -86.3773     119 -86.8380     120 -86.3381
     121 -86.2717     122 -86.5897     123 -86.5942     124 -86.3655     125 -86.9363
     126 -86.3451     127 -35.7252     128 -38.0409     129 -35.6819     130 -35.6355
     131 -37.6586     132 -35.8711     133 -36.0277
 
 
 
 E-fermi :   2.2799     XC(G=0): -10.0042     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3431      2.00000
      2     -36.2562      2.00000
      3     -36.2350      2.00000
      4     -36.1631      2.00000
      5     -36.1519      2.00000
      6     -36.1488      2.00000
      7     -36.1227      2.00000
      8     -35.9787      2.00000
      9     -35.9645      2.00000
     10     -35.9108      2.00000
     11     -35.8520      2.00000
     12     -35.8179      2.00000
     13     -35.7996      2.00000
     14     -35.7967      2.00000
     15     -35.7624      2.00000
     16     -35.7294      2.00000
     17     -35.7134      2.00000
     18     -35.7014      2.00000
     19     -35.6999      2.00000
     20     -35.6917      2.00000
     21     -35.6414      2.00000
     22     -35.5516      2.00000
     23     -35.5472      2.00000
     24     -35.5457      2.00000
     25     -35.5187      2.00000
     26     -35.5020      2.00000
     27     -35.4977      2.00000
     28     -35.4418      2.00000
     29     -35.4377      2.00000
     30     -35.4329      2.00000
     31     -19.1429      2.00000
     32     -18.6481      2.00000
     33     -18.5660      2.00000
     34     -18.4950      2.00000
     35     -18.3591      2.00000
     36     -18.3337      2.00000
     37     -18.3167      2.00000
     38     -18.2759      2.00000
     39     -18.2345      2.00000
     40     -18.2148      2.00000
     41     -18.1014      2.00000
     42     -18.0753      2.00000
     43     -18.0468      2.00000
     44     -18.0350      2.00000
     45     -18.0152      2.00000
     46     -18.0124      2.00000
     47     -17.9660      2.00000
     48     -17.8874      2.00000
     49     -17.8821      2.00000
     50     -17.6837      2.00000
     51     -17.5957      2.00000
     52     -17.5354      2.00000
     53     -17.5085      2.00000
     54     -17.4992      2.00000
     55     -17.4428      2.00000
     56     -17.4255      2.00000
     57     -17.3901      2.00000
     58     -17.3665      2.00000
     59     -17.3595      2.00000
     60     -17.3506      2.00000
     61     -17.3069      2.00000
     62     -17.2986      2.00000
     63     -17.2869      2.00000
     64     -17.2712      2.00000
     65     -17.2505      2.00000
     66     -17.2221      2.00000
     67     -17.1993      2.00000
     68     -17.1981      2.00000
     69     -17.1905      2.00000
     70     -17.1653      2.00000
     71     -17.1538      2.00000
     72     -17.1387      2.00000
     73     -17.1151      2.00000
     74     -17.1136      2.00000
     75     -17.0798      2.00000
     76     -17.0712      2.00000
     77     -17.0662      2.00000
     78     -17.0587      2.00000
     79     -17.0497      2.00000
     80     -17.0475      2.00000
     81     -17.0303      2.00000
     82     -17.0242      2.00000
     83     -17.0174      2.00000
     84     -16.9995      2.00000
     85     -16.9818      2.00000
     86     -16.9696      2.00000
     87     -16.9659      2.00000
     88     -16.9482      2.00000
     89     -16.9454      2.00000
     90     -16.9416      2.00000
     91     -16.9322      2.00000
     92     -16.9130      2.00000
     93     -16.9063      2.00000
     94     -16.8953      2.00000
     95     -16.8787      2.00000
     96     -16.8660      2.00000
     97     -16.8651      2.00000
     98     -16.8551      2.00000
     99     -16.8510      2.00000
    100     -16.8407      2.00000
    101     -16.8298      2.00000
    102     -16.8227      2.00000
    103     -16.8167      2.00000
    104     -16.8002      2.00000
    105     -16.7870      2.00000
    106     -16.7774      2.00000
    107     -16.7659      2.00000
    108     -16.7637      2.00000
    109     -16.7580      2.00000
    110     -16.7509      2.00000
    111     -16.7327      2.00000
    112     -16.7202      2.00000
    113     -16.6999      2.00000
    114     -16.6942      2.00000
    115     -16.6919      2.00000
    116     -16.6819      2.00000
    117     -16.6769      2.00000
    118     -16.6742      2.00000
    119     -16.6622      2.00000
    120     -16.6596      2.00000
    121     -16.6403      2.00000
    122     -16.6297      2.00000
    123     -16.6022      2.00000
    124     -16.5992      2.00000
    125     -16.5813      2.00000
    126     -16.5755      2.00000
    127     -16.5637      2.00000
    128     -16.5612      2.00000
    129     -16.5492      2.00000
    130     -16.5443      2.00000
    131     -16.5405      2.00000
    132     -16.4754      2.00000
    133     -16.4691      2.00000
    134     -16.4501      2.00000
    135     -16.4311      2.00000
    136     -16.4284      2.00000
    137     -16.4041      2.00000
    138     -16.3515      2.00000
    139     -16.3456      2.00000
    140     -15.7607      2.00000
    141     -15.6933      2.00000
    142     -15.6816      2.00000
    143     -15.6623      2.00000
    144     -15.5705      2.00000
    145     -15.5114      2.00000
    146     -15.4761      2.00000
    147     -15.4520      2.00000
    148     -15.4191      2.00000
    149     -15.4035      2.00000
    150     -15.3889      2.00000
    151     -15.3698      2.00000
    152     -15.3662      2.00000
    153     -15.3594      2.00000
    154     -15.3474      2.00000
    155     -15.3095      2.00000
    156     -15.2880      2.00000
    157     -15.2776      2.00000
    158     -15.2429      2.00000
    159     -15.2319      2.00000
    160     -15.2015      2.00000
    161     -15.1967      2.00000
    162     -15.1867      2.00000
    163     -15.1798      2.00000
    164     -15.1762      2.00000
    165     -15.1659      2.00000
    166     -15.1550      2.00000
    167     -15.1450      2.00000
    168     -15.1325      2.00000
    169     -15.1247      2.00000
    170     -15.0952      2.00000
    171     -15.0899      2.00000
    172     -15.0685      2.00000
    173     -15.0603      2.00000
    174     -15.0586      2.00000
    175     -15.0210      2.00000
    176     -14.9869      2.00000
    177     -14.9722      2.00000
    178     -14.9690      2.00000
    179     -14.9567      2.00000
    180     -14.9520      2.00000
    181     -14.9405      2.00000
    182     -14.9345      2.00000
    183     -14.9325      2.00000
    184     -14.9311      2.00000
    185     -14.8946      2.00000
    186     -14.8560      2.00000
    187     -14.8534      2.00000
    188     -14.8394      2.00000
    189     -14.8350      2.00000
    190     -14.8276      2.00000
    191     -14.7770      2.00000
    192     -14.7628      2.00000
    193     -14.7585      2.00000
    194     -14.7449      2.00000
    195     -14.7275      2.00000
    196     -14.5757      2.00000
    197     -14.5384      2.00000
    198     -14.4553      2.00000
    199      -6.8507      2.00000
    200      -5.5181      2.00000
    201      -5.2750      2.00000
    202      -5.2089      2.00000
    203      -5.1640      2.00000
    204      -5.1148      2.00000
    205      -4.9887      2.00000
    206      -4.9565      2.00000
    207      -4.9428      2.00000
    208      -4.9256      2.00000
    209      -4.9129      2.00000
    210      -4.8158      2.00000
    211      -4.7377      2.00000
    212      -4.7311      2.00000
    213      -4.6796      2.00000
    214      -4.6698      2.00000
    215      -4.6456      2.00000
    216      -4.5919      2.00000
    217      -4.5880      2.00000
    218      -3.6525      2.00000
    219      -3.3491      2.00000
    220      -3.3207      2.00000
    221      -3.2326      2.00000
    222      -3.1631      2.00000
    223      -3.0883      2.00000
    224      -3.0824      2.00000
    225      -3.0670      2.00000
    226      -3.0642      2.00000
    227      -3.0328      2.00000
    228      -3.0048      2.00000
    229      -2.9523      2.00000
    230      -2.9362      2.00000
    231      -2.9107      2.00000
    232      -2.8908      2.00000
    233      -2.8572      2.00000
    234      -2.8499      2.00000
    235      -2.8363      2.00000
    236      -2.8344      2.00000
    237      -2.8186      2.00000
    238      -2.8086      2.00000
    239      -2.7908      2.00000
    240      -2.7820      2.00000
    241      -2.7594      2.00000
    242      -2.7491      2.00000
    243      -2.7287      2.00000
    244      -2.7173      2.00000
    245      -2.6687      2.00000
    246      -2.6632      2.00000
    247      -2.6552      2.00000
    248      -2.6344      2.00000
    249      -2.6284      2.00000
    250      -2.6126      2.00000
    251      -2.6034      2.00000
    252      -2.5702      2.00000
    253      -2.5594      2.00000
    254      -2.5336      2.00000
    255      -2.5305      2.00000
    256      -2.5218      2.00000
    257      -2.4735      2.00000
    258      -2.4619      2.00000
    259      -2.4492      2.00000
    260      -2.4418      2.00000
    261      -2.3682      2.00000
    262      -2.3577      2.00000
    263      -2.3516      2.00000
    264      -2.3479      2.00000
    265      -2.3334      2.00000
    266      -2.3107      2.00000
    267      -2.2950      2.00000
    268      -2.2853      2.00000
    269      -2.2807      2.00000
    270      -2.2057      2.00000
    271      -2.1970      2.00000
    272      -2.1912      2.00000
    273      -2.1675      2.00000
    274      -2.1662      2.00000
    275      -2.1171      2.00000
    276      -1.9667      2.00000
    277      -1.6880      2.00000
    278      -1.6536      2.00000
    279      -1.3427      2.00000
    280      -1.2671      2.00000
    281      -1.1073      2.00000
    282      -1.0856      2.00000
    283      -1.0363      2.00000
    284      -1.0065      2.00000
    285      -0.9291      2.00000
    286      -0.9006      2.00000
    287      -0.8793      2.00000
    288      -0.8548      2.00000
    289      -0.8395      2.00000
    290      -0.8180      2.00000
    291      -0.7585      2.00000
    292      -0.7568      2.00000
    293      -0.7291      2.00000
    294      -0.7031      2.00000
    295      -0.6853      2.00000
    296      -0.6676      2.00000
    297      -0.6382      2.00000
    298      -0.6227      2.00000
    299      -0.6035      2.00000
    300      -0.5913      2.00000
    301      -0.5854      2.00000
    302      -0.5726      2.00000
    303      -0.5353      2.00000
    304      -0.5249      2.00000
    305      -0.5184      2.00000
    306      -0.5095      2.00000
    307      -0.4513      2.00000
    308      -0.4360      2.00000
    309      -0.4195      2.00000
    310      -0.4111      2.00000
    311      -0.4101      2.00000
    312      -0.3990      2.00000
    313      -0.3977      2.00000
    314      -0.3782      2.00000
    315      -0.3638      2.00000
    316      -0.3522      2.00000
    317      -0.3068      2.00000
    318      -0.2921      2.00000
    319      -0.2811      2.00000
    320      -0.2751      2.00000
    321      -0.2498      2.00000
    322      -0.2414      2.00000
    323      -0.2362      2.00000
    324      -0.2326      2.00000
    325      -0.1795      2.00000
    326      -0.1766      2.00000
    327      -0.1500      2.00000
    328      -0.1271      2.00000
    329      -0.1096      2.00000
    330      -0.0999      2.00000
    331      -0.0966      2.00000
    332      -0.0870      2.00000
    333      -0.0712      2.00000
    334      -0.0670      2.00000
    335      -0.0363      2.00000
    336       0.0010      2.00000
    337       0.0048      2.00000
    338       0.0208      2.00000
    339       0.0860      2.00000
    340       0.1072      2.00000
    341       0.1179      2.00000
    342       0.1254      2.00000
    343       0.1416      2.00000
    344       0.1570      2.00000
    345       0.1910      2.00000
    346       0.2090      2.00000
    347       0.2206      2.00000
    348       0.2350      2.00000
    349       0.2571      2.00000
    350       0.2638      2.00000
    351       0.2793      2.00000
    352       0.2882      2.00000
    353       0.3030      2.00000
    354       0.3171      2.00000
    355       0.3705      2.00000
    356       0.3714      2.00000
    357       0.4016      2.00000
    358       0.4054      2.00000
    359       0.4217      2.00000
    360       0.4313      2.00000
    361       0.4440      2.00000
    362       0.4496      2.00000
    363       0.5207      2.00000
    364       0.5228      2.00000
    365       0.5681      2.00000
    366       0.6471      2.00000
    367       0.6501      2.00000
    368       0.7646      2.00000
    369       0.7777      2.00000
    370       0.8512      2.00000
    371       0.8887      2.00000
    372       0.8953      2.00000
    373       0.9341      2.00000
    374       0.9675      2.00000
    375       0.9910      2.00000
    376       1.0102      2.00000
    377       1.0349      2.00000
    378       1.0403      2.00000
    379       1.0581      2.00000
    380       1.0875      2.00000
    381       1.1051      2.00000
    382       1.1218      2.00000
    383       1.1336      2.00000
    384       1.1536      2.00000
    385       1.1630      2.00000
    386       1.1668      2.00000
    387       1.2059      2.00000
    388       1.2214      2.00000
    389       1.2383      2.00000
    390       1.2469      2.00000
    391       1.2540      2.00000
    392       1.2705      2.00000
    393       1.2843      2.00000
    394       1.2896      2.00000
    395       1.3296      2.00000
    396       1.3469      2.00000
    397       1.3691      2.00000
    398       1.3961      2.00000
    399       1.4255      2.00000
    400       1.4370      2.00000
    401       1.4424      2.00000
    402       1.4589      2.00000
    403       1.4684      2.00000
    404       1.4727      2.00000
    405       1.4783      2.00000
    406       1.4978      2.00000
    407       1.5060      2.00000
    408       1.5402      2.00000
    409       1.5599      2.00000
    410       1.5679      2.00000
    411       1.5743      2.00000
    412       1.5870      2.00000
    413       1.5991      2.00000
    414       1.6042      2.00000
    415       1.6486      2.00000
    416       1.6519      2.00000
    417       1.6615      2.00000
    418       1.6891      2.00000
    419       1.7114      2.00000
    420       1.7401      2.00000
    421       1.7517      2.00000
    422       1.7791      2.00000
    423       1.7986      2.00000
    424       1.8182      2.00000
    425       1.8273      2.00000
    426       1.8782      2.00000
    427       1.9106      2.00000
    428       1.9133      2.00000
    429       1.9211      2.00000
    430       1.9889      2.00000
    431       1.9915      2.00000
    432       2.0077      2.00000
    433       6.8071      0.00000
    434       7.5886      0.00000
    435       7.7316      0.00000
    436       8.0699      0.00000
    437       8.1384      0.00000
    438       8.1741      0.00000
    439       8.2100      0.00000
    440       8.4199      0.00000
    441       8.4683      0.00000
    442       8.4779      0.00000
    443       8.5399      0.00000
    444       8.5460      0.00000
    445       8.5476      0.00000
    446       8.5715      0.00000
    447       8.5900      0.00000
    448       8.6128      0.00000
    449       8.6528      0.00000
    450       8.6765      0.00000
    451       8.7115      0.00000
    452       8.7403      0.00000
    453       8.7570      0.00000
    454       8.7685      0.00000
    455       8.8379      0.00000
    456       8.8497      0.00000
    457       8.8619      0.00000
    458       8.8942      0.00000
    459       8.9165      0.00000
    460       8.9345      0.00000
    461       8.9390      0.00000
    462       8.9509      0.00000
    463       8.9514      0.00000
    464       8.9716      0.00000
    465       8.9908      0.00000
    466       9.0065      0.00000
    467       9.0290      0.00000
    468       9.0622      0.00000
    469       9.0961      0.00000
    470       9.1367      0.00000
    471       9.1493      0.00000
    472       9.1568      0.00000
    473       9.1728      0.00000
    474       9.2005      0.00000
    475       9.2147      0.00000
    476       9.2287      0.00000
    477       9.2557      0.00000
    478       9.2725      0.00000
    479       9.2808      0.00000
    480       9.2889      0.00000
    481       9.3025      0.00000
    482       9.3116      0.00000
    483       9.3248      0.00000
    484       9.3362      0.00000
    485       9.3640      0.00000
    486       9.3760      0.00000
    487       9.4023      0.00000
    488       9.4395      0.00000
    489       9.4400      0.00000
    490       9.4505      0.00000
    491       9.4603      0.00000
    492       9.4773      0.00000
    493       9.4906      0.00000
    494       9.4962      0.00000
    495       9.5115      0.00000
    496       9.5210      0.00000
    497       9.5294      0.00000
    498       9.5473      0.00000
    499       9.5847      0.00000
    500       9.5942      0.00000
    501       9.5992      0.00000
    502       9.6259      0.00000
    503       9.6317      0.00000
    504       9.6463      0.00000
    505       9.6592      0.00000
    506       9.6703      0.00000
    507       9.6781      0.00000
    508       9.6993      0.00000
    509       9.7062      0.00000
    510       9.7327      0.00000
    511       9.7450      0.00000
    512       9.7548      0.00000
    513       9.7660      0.00000
    514       9.7685      0.00000
    515       9.7959      0.00000
    516       9.8041      0.00000
    517       9.8144      0.00000
    518       9.8357      0.00000
    519       9.8484      0.00000
    520       9.8566      0.00000
    521       9.8772      0.00000
    522       9.8924      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3431      2.00000
      2     -36.2562      2.00000
      3     -36.2350      2.00000
      4     -36.1631      2.00000
      5     -36.1519      2.00000
      6     -36.1488      2.00000
      7     -36.1227      2.00000
      8     -35.9787      2.00000
      9     -35.9645      2.00000
     10     -35.9108      2.00000
     11     -35.8520      2.00000
     12     -35.8179      2.00000
     13     -35.7996      2.00000
     14     -35.7967      2.00000
     15     -35.7624      2.00000
     16     -35.7294      2.00000
     17     -35.7134      2.00000
     18     -35.7014      2.00000
     19     -35.6999      2.00000
     20     -35.6917      2.00000
     21     -35.6414      2.00000
     22     -35.5516      2.00000
     23     -35.5472      2.00000
     24     -35.5457      2.00000
     25     -35.5187      2.00000
     26     -35.5020      2.00000
     27     -35.4977      2.00000
     28     -35.4418      2.00000
     29     -35.4377      2.00000
     30     -35.4329      2.00000
     31     -19.1546      2.00000
     32     -18.6751      2.00000
     33     -18.5287      2.00000
     34     -18.4591      2.00000
     35     -18.3852      2.00000
     36     -18.3367      2.00000
     37     -18.3174      2.00000
     38     -18.2696      2.00000
     39     -18.2309      2.00000
     40     -18.1925      2.00000
     41     -18.1174      2.00000
     42     -18.0976      2.00000
     43     -18.0565      2.00000
     44     -18.0357      2.00000
     45     -18.0094      2.00000
     46     -17.9968      2.00000
     47     -17.9756      2.00000
     48     -17.9073      2.00000
     49     -17.8552      2.00000
     50     -17.6395      2.00000
     51     -17.6310      2.00000
     52     -17.5339      2.00000
     53     -17.4926      2.00000
     54     -17.4844      2.00000
     55     -17.4605      2.00000
     56     -17.4431      2.00000
     57     -17.3900      2.00000
     58     -17.3715      2.00000
     59     -17.3355      2.00000
     60     -17.3280      2.00000
     61     -17.3266      2.00000
     62     -17.3014      2.00000
     63     -17.2852      2.00000
     64     -17.2532      2.00000
     65     -17.2349      2.00000
     66     -17.2214      2.00000
     67     -17.2055      2.00000
     68     -17.1922      2.00000
     69     -17.1873      2.00000
     70     -17.1724      2.00000
     71     -17.1622      2.00000
     72     -17.1535      2.00000
     73     -17.1256      2.00000
     74     -17.1030      2.00000
     75     -17.0939      2.00000
     76     -17.0847      2.00000
     77     -17.0721      2.00000
     78     -17.0577      2.00000
     79     -17.0575      2.00000
     80     -17.0407      2.00000
     81     -17.0299      2.00000
     82     -17.0186      2.00000
     83     -17.0162      2.00000
     84     -17.0017      2.00000
     85     -16.9845      2.00000
     86     -16.9786      2.00000
     87     -16.9736      2.00000
     88     -16.9569      2.00000
     89     -16.9501      2.00000
     90     -16.9372      2.00000
     91     -16.9302      2.00000
     92     -16.9186      2.00000
     93     -16.9098      2.00000
     94     -16.8903      2.00000
     95     -16.8875      2.00000
     96     -16.8741      2.00000
     97     -16.8659      2.00000
     98     -16.8541      2.00000
     99     -16.8491      2.00000
    100     -16.8414      2.00000
    101     -16.8210      2.00000
    102     -16.8143      2.00000
    103     -16.8116      2.00000
    104     -16.7971      2.00000
    105     -16.7835      2.00000
    106     -16.7768      2.00000
    107     -16.7673      2.00000
    108     -16.7643      2.00000
    109     -16.7504      2.00000
    110     -16.7428      2.00000
    111     -16.7369      2.00000
    112     -16.7203      2.00000
    113     -16.7145      2.00000
    114     -16.7057      2.00000
    115     -16.6994      2.00000
    116     -16.6959      2.00000
    117     -16.6841      2.00000
    118     -16.6759      2.00000
    119     -16.6591      2.00000
    120     -16.6378      2.00000
    121     -16.6280      2.00000
    122     -16.6204      2.00000
    123     -16.6029      2.00000
    124     -16.5883      2.00000
    125     -16.5857      2.00000
    126     -16.5799      2.00000
    127     -16.5741      2.00000
    128     -16.5584      2.00000
    129     -16.5492      2.00000
    130     -16.5445      2.00000
    131     -16.5342      2.00000
    132     -16.4931      2.00000
    133     -16.4719      2.00000
    134     -16.4437      2.00000
    135     -16.4345      2.00000
    136     -16.4095      2.00000
    137     -16.3973      2.00000
    138     -16.3675      2.00000
    139     -16.3438      2.00000
    140     -15.7671      2.00000
    141     -15.7050      2.00000
    142     -15.6747      2.00000
    143     -15.6288      2.00000
    144     -15.5560      2.00000
    145     -15.5053      2.00000
    146     -15.4859      2.00000
    147     -15.4618      2.00000
    148     -15.4460      2.00000
    149     -15.4103      2.00000
    150     -15.3822      2.00000
    151     -15.3746      2.00000
    152     -15.3634      2.00000
    153     -15.3514      2.00000
    154     -15.3348      2.00000
    155     -15.3056      2.00000
    156     -15.2950      2.00000
    157     -15.2848      2.00000
    158     -15.2446      2.00000
    159     -15.2255      2.00000
    160     -15.2152      2.00000
    161     -15.2088      2.00000
    162     -15.1967      2.00000
    163     -15.1879      2.00000
    164     -15.1777      2.00000
    165     -15.1737      2.00000
    166     -15.1661      2.00000
    167     -15.1475      2.00000
    168     -15.1375      2.00000
    169     -15.1158      2.00000
    170     -15.0943      2.00000
    171     -15.0751      2.00000
    172     -15.0725      2.00000
    173     -15.0522      2.00000
    174     -15.0424      2.00000
    175     -15.0336      2.00000
    176     -15.0144      2.00000
    177     -15.0042      2.00000
    178     -14.9851      2.00000
    179     -14.9775      2.00000
    180     -14.9579      2.00000
    181     -14.9318      2.00000
    182     -14.9204      2.00000
    183     -14.9153      2.00000
    184     -14.8964      2.00000
    185     -14.8846      2.00000
    186     -14.8675      2.00000
    187     -14.8552      2.00000
    188     -14.8450      2.00000
    189     -14.8248      2.00000
    190     -14.7962      2.00000
    191     -14.7735      2.00000
    192     -14.7712      2.00000
    193     -14.7549      2.00000
    194     -14.7301      2.00000
    195     -14.7152      2.00000
    196     -14.5640      2.00000
    197     -14.5276      2.00000
    198     -14.4588      2.00000
    199      -6.8515      2.00000
    200      -5.4381      2.00000
    201      -5.3203      2.00000
    202      -5.2281      2.00000
    203      -5.0951      2.00000
    204      -5.0741      2.00000
    205      -5.0021      2.00000
    206      -4.9781      2.00000
    207      -4.9586      2.00000
    208      -4.9314      2.00000
    209      -4.8820      2.00000
    210      -4.8013      2.00000
    211      -4.7927      2.00000
    212      -4.7487      2.00000
    213      -4.7020      2.00000
    214      -4.6778      2.00000
    215      -4.6618      2.00000
    216      -4.6034      2.00000
    217      -4.5364      2.00000
    218      -3.7804      2.00000
    219      -3.4360      2.00000
    220      -3.3952      2.00000
    221      -3.2733      2.00000
    222      -3.1967      2.00000
    223      -3.1417      2.00000
    224      -3.1120      2.00000
    225      -3.0991      2.00000
    226      -3.0808      2.00000
    227      -3.0528      2.00000
    228      -3.0150      2.00000
    229      -2.9837      2.00000
    230      -2.9638      2.00000
    231      -2.9573      2.00000
    232      -2.9352      2.00000
    233      -2.9310      2.00000
    234      -2.9053      2.00000
    235      -2.8615      2.00000
    236      -2.8154      2.00000
    237      -2.7899      2.00000
    238      -2.7800      2.00000
    239      -2.7740      2.00000
    240      -2.7590      2.00000
    241      -2.7347      2.00000
    242      -2.7285      2.00000
    243      -2.7218      2.00000
    244      -2.7013      2.00000
    245      -2.6864      2.00000
    246      -2.6714      2.00000
    247      -2.6567      2.00000
    248      -2.6331      2.00000
    249      -2.6272      2.00000
    250      -2.5909      2.00000
    251      -2.5886      2.00000
    252      -2.5758      2.00000
    253      -2.5654      2.00000
    254      -2.5389      2.00000
    255      -2.5141      2.00000
    256      -2.4928      2.00000
    257      -2.4812      2.00000
    258      -2.4482      2.00000
    259      -2.4448      2.00000
    260      -2.4024      2.00000
    261      -2.3829      2.00000
    262      -2.3713      2.00000
    263      -2.3425      2.00000
    264      -2.3352      2.00000
    265      -2.2839      2.00000
    266      -2.2689      2.00000
    267      -2.2448      2.00000
    268      -2.2193      2.00000
    269      -2.1978      2.00000
    270      -2.1919      2.00000
    271      -2.1747      2.00000
    272      -2.1448      2.00000
    273      -2.1190      2.00000
    274      -2.0865      2.00000
    275      -2.0428      2.00000
    276      -1.9636      2.00000
    277      -1.7038      2.00000
    278      -1.6476      2.00000
    279      -1.2048      2.00000
    280      -1.1321      2.00000
    281      -1.0840      2.00000
    282      -1.0680      2.00000
    283      -0.9854      2.00000
    284      -0.9810      2.00000
    285      -0.9549      2.00000
    286      -0.8613      2.00000
    287      -0.8449      2.00000
    288      -0.8312      2.00000
    289      -0.7950      2.00000
    290      -0.7794      2.00000
    291      -0.7552      2.00000
    292      -0.7377      2.00000
    293      -0.7249      2.00000
    294      -0.7078      2.00000
    295      -0.6923      2.00000
    296      -0.6749      2.00000
    297      -0.6577      2.00000
    298      -0.6432      2.00000
    299      -0.6132      2.00000
    300      -0.6089      2.00000
    301      -0.5959      2.00000
    302      -0.5625      2.00000
    303      -0.5508      2.00000
    304      -0.5419      2.00000
    305      -0.5112      2.00000
    306      -0.4910      2.00000
    307      -0.4680      2.00000
    308      -0.4609      2.00000
    309      -0.4411      2.00000
    310      -0.4251      2.00000
    311      -0.3951      2.00000
    312      -0.3718      2.00000
    313      -0.3645      2.00000
    314      -0.3597      2.00000
    315      -0.3460      2.00000
    316      -0.3329      2.00000
    317      -0.3044      2.00000
    318      -0.2996      2.00000
    319      -0.2906      2.00000
    320      -0.2840      2.00000
    321      -0.2595      2.00000
    322      -0.2360      2.00000
    323      -0.2266      2.00000
    324      -0.2233      2.00000
    325      -0.2148      2.00000
    326      -0.1976      2.00000
    327      -0.1766      2.00000
    328      -0.1561      2.00000
    329      -0.1490      2.00000
    330      -0.1305      2.00000
    331      -0.1183      2.00000
    332      -0.1118      2.00000
    333      -0.0742      2.00000
    334      -0.0639      2.00000
    335      -0.0476      2.00000
    336      -0.0090      2.00000
    337       0.0107      2.00000
    338       0.0149      2.00000
    339       0.0399      2.00000
    340       0.0452      2.00000
    341       0.0648      2.00000
    342       0.0862      2.00000
    343       0.0954      2.00000
    344       0.1196      2.00000
    345       0.1550      2.00000
    346       0.1726      2.00000
    347       0.2009      2.00000
    348       0.2190      2.00000
    349       0.2340      2.00000
    350       0.2406      2.00000
    351       0.2577      2.00000
    352       0.2809      2.00000
    353       0.3046      2.00000
    354       0.3342      2.00000
    355       0.3462      2.00000
    356       0.3767      2.00000
    357       0.4134      2.00000
    358       0.4252      2.00000
    359       0.4608      2.00000
    360       0.4743      2.00000
    361       0.4886      2.00000
    362       0.5307      2.00000
    363       0.5503      2.00000
    364       0.5630      2.00000
    365       0.6489      2.00000
    366       0.6798      2.00000
    367       0.6981      2.00000
    368       0.7180      2.00000
    369       0.7216      2.00000
    370       0.7895      2.00000
    371       0.8508      2.00000
    372       0.8815      2.00000
    373       0.9310      2.00000
    374       0.9588      2.00000
    375       0.9874      2.00000
    376       1.0222      2.00000
    377       1.0613      2.00000
    378       1.0811      2.00000
    379       1.1004      2.00000
    380       1.1065      2.00000
    381       1.1230      2.00000
    382       1.1409      2.00000
    383       1.1540      2.00000
    384       1.1638      2.00000
    385       1.2066      2.00000
    386       1.2208      2.00000
    387       1.2295      2.00000
    388       1.2498      2.00000
    389       1.2555      2.00000
    390       1.2588      2.00000
    391       1.2825      2.00000
    392       1.2880      2.00000
    393       1.3001      2.00000
    394       1.3167      2.00000
    395       1.3354      2.00000
    396       1.3521      2.00000
    397       1.3678      2.00000
    398       1.3898      2.00000
    399       1.3994      2.00000
    400       1.4161      2.00000
    401       1.4245      2.00000
    402       1.4408      2.00000
    403       1.4531      2.00000
    404       1.4702      2.00000
    405       1.4766      2.00000
    406       1.4883      2.00000
    407       1.4898      2.00000
    408       1.5107      2.00000
    409       1.5144      2.00000
    410       1.5412      2.00000
    411       1.5539      2.00000
    412       1.5701      2.00000
    413       1.5968      2.00000
    414       1.6020      2.00000
    415       1.6166      2.00000
    416       1.6262      2.00000
    417       1.6409      2.00000
    418       1.6533      2.00000
    419       1.6918      2.00000
    420       1.7044      2.00000
    421       1.7170      2.00000
    422       1.7408      2.00000
    423       1.7659      2.00000
    424       1.7803      2.00000
    425       1.7939      2.00000
    426       1.8132      2.00000
    427       1.8352      2.00000
    428       1.8795      2.00000
    429       1.9324      2.00000
    430       1.9627      2.00000
    431       1.9932      2.00000
    432       2.0436      2.00000
    433       7.2304      0.00000
    434       7.9344      0.00000
    435       7.9856      0.00000
    436       8.0772      0.00000
    437       8.0978      0.00000
    438       8.1737      0.00000
    439       8.2420      0.00000
    440       8.3175      0.00000
    441       8.3744      0.00000
    442       8.4527      0.00000
    443       8.4708      0.00000
    444       8.5138      0.00000
    445       8.5514      0.00000
    446       8.5678      0.00000
    447       8.5920      0.00000
    448       8.6049      0.00000
    449       8.6465      0.00000
    450       8.6891      0.00000
    451       8.7016      0.00000
    452       8.7303      0.00000
    453       8.7622      0.00000
    454       8.7983      0.00000
    455       8.8168      0.00000
    456       8.8321      0.00000
    457       8.8604      0.00000
    458       8.8783      0.00000
    459       8.9057      0.00000
    460       8.9101      0.00000
    461       8.9352      0.00000
    462       8.9769      0.00000
    463       8.9971      0.00000
    464       9.0127      0.00000
    465       9.0216      0.00000
    466       9.0347      0.00000
    467       9.0775      0.00000
    468       9.0929      0.00000
    469       9.1077      0.00000
    470       9.1264      0.00000
    471       9.1488      0.00000
    472       9.1658      0.00000
    473       9.1866      0.00000
    474       9.1882      0.00000
    475       9.2033      0.00000
    476       9.2169      0.00000
    477       9.2250      0.00000
    478       9.2594      0.00000
    479       9.2609      0.00000
    480       9.2700      0.00000
    481       9.2922      0.00000
    482       9.3120      0.00000
    483       9.3184      0.00000
    484       9.3347      0.00000
    485       9.3645      0.00000
    486       9.3712      0.00000
    487       9.3880      0.00000
    488       9.4018      0.00000
    489       9.4067      0.00000
    490       9.4113      0.00000
    491       9.4177      0.00000
    492       9.4401      0.00000
    493       9.4615      0.00000
    494       9.4687      0.00000
    495       9.4917      0.00000
    496       9.5177      0.00000
    497       9.5242      0.00000
    498       9.5404      0.00000
    499       9.5504      0.00000
    500       9.5632      0.00000
    501       9.5731      0.00000
    502       9.5963      0.00000
    503       9.6042      0.00000
    504       9.6119      0.00000
    505       9.6167      0.00000
    506       9.6472      0.00000
    507       9.6533      0.00000
    508       9.6718      0.00000
    509       9.6804      0.00000
    510       9.6887      0.00000
    511       9.6927      0.00000
    512       9.7076      0.00000
    513       9.7186      0.00000
    514       9.7275      0.00000
    515       9.7679      0.00000
    516       9.7798      0.00000
    517       9.8070      0.00000
    518       9.8139      0.00000
    519       9.8260      0.00000
    520       9.8371      0.00000
    521       9.8479      0.00000
    522       9.8820      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3431      2.00000
      2     -36.2562      2.00000
      3     -36.2350      2.00000
      4     -36.1631      2.00000
      5     -36.1519      2.00000
      6     -36.1489      2.00000
      7     -36.1227      2.00000
      8     -35.9787      2.00000
      9     -35.9645      2.00000
     10     -35.9108      2.00000
     11     -35.8520      2.00000
     12     -35.8179      2.00000
     13     -35.7996      2.00000
     14     -35.7967      2.00000
     15     -35.7624      2.00000
     16     -35.7294      2.00000
     17     -35.7134      2.00000
     18     -35.7014      2.00000
     19     -35.6999      2.00000
     20     -35.6917      2.00000
     21     -35.6414      2.00000
     22     -35.5516      2.00000
     23     -35.5472      2.00000
     24     -35.5456      2.00000
     25     -35.5187      2.00000
     26     -35.5020      2.00000
     27     -35.4977      2.00000
     28     -35.4418      2.00000
     29     -35.4377      2.00000
     30     -35.4329      2.00000
     31     -19.1534      2.00000
     32     -18.6664      2.00000
     33     -18.5604      2.00000
     34     -18.4401      2.00000
     35     -18.3746      2.00000
     36     -18.3407      2.00000
     37     -18.3335      2.00000
     38     -18.2562      2.00000
     39     -18.2321      2.00000
     40     -18.1944      2.00000
     41     -18.1248      2.00000
     42     -18.0976      2.00000
     43     -18.0476      2.00000
     44     -18.0292      2.00000
     45     -18.0113      2.00000
     46     -17.9933      2.00000
     47     -17.9791      2.00000
     48     -17.9186      2.00000
     49     -17.8504      2.00000
     50     -17.6264      2.00000
     51     -17.6196      2.00000
     52     -17.5563      2.00000
     53     -17.4907      2.00000
     54     -17.4690      2.00000
     55     -17.4474      2.00000
     56     -17.4377      2.00000
     57     -17.4002      2.00000
     58     -17.3902      2.00000
     59     -17.3498      2.00000
     60     -17.3318      2.00000
     61     -17.3194      2.00000
     62     -17.3080      2.00000
     63     -17.2669      2.00000
     64     -17.2523      2.00000
     65     -17.2456      2.00000
     66     -17.2235      2.00000
     67     -17.2088      2.00000
     68     -17.1992      2.00000
     69     -17.1907      2.00000
     70     -17.1801      2.00000
     71     -17.1701      2.00000
     72     -17.1341      2.00000
     73     -17.1179      2.00000
     74     -17.0990      2.00000
     75     -17.0896      2.00000
     76     -17.0756      2.00000
     77     -17.0685      2.00000
     78     -17.0631      2.00000
     79     -17.0536      2.00000
     80     -17.0456      2.00000
     81     -17.0356      2.00000
     82     -17.0191      2.00000
     83     -17.0082      2.00000
     84     -17.0028      2.00000
     85     -16.9882      2.00000
     86     -16.9794      2.00000
     87     -16.9736      2.00000
     88     -16.9667      2.00000
     89     -16.9520      2.00000
     90     -16.9484      2.00000
     91     -16.9362      2.00000
     92     -16.9246      2.00000
     93     -16.8970      2.00000
     94     -16.8838      2.00000
     95     -16.8784      2.00000
     96     -16.8746      2.00000
     97     -16.8633      2.00000
     98     -16.8540      2.00000
     99     -16.8438      2.00000
    100     -16.8339      2.00000
    101     -16.8246      2.00000
    102     -16.8157      2.00000
    103     -16.8012      2.00000
    104     -16.7987      2.00000
    105     -16.7864      2.00000
    106     -16.7833      2.00000
    107     -16.7756      2.00000
    108     -16.7599      2.00000
    109     -16.7582      2.00000
    110     -16.7484      2.00000
    111     -16.7421      2.00000
    112     -16.7315      2.00000
    113     -16.7112      2.00000
    114     -16.7028      2.00000
    115     -16.7000      2.00000
    116     -16.6965      2.00000
    117     -16.6836      2.00000
    118     -16.6653      2.00000
    119     -16.6579      2.00000
    120     -16.6363      2.00000
    121     -16.6266      2.00000
    122     -16.6201      2.00000
    123     -16.6021      2.00000
    124     -16.5912      2.00000
    125     -16.5827      2.00000
    126     -16.5768      2.00000
    127     -16.5717      2.00000
    128     -16.5574      2.00000
    129     -16.5503      2.00000
    130     -16.5444      2.00000
    131     -16.5319      2.00000
    132     -16.4945      2.00000
    133     -16.4727      2.00000
    134     -16.4465      2.00000
    135     -16.4355      2.00000
    136     -16.4057      2.00000
    137     -16.3971      2.00000
    138     -16.3715      2.00000
    139     -16.3411      2.00000
    140     -15.7508      2.00000
    141     -15.7035      2.00000
    142     -15.6621      2.00000
    143     -15.6385      2.00000
    144     -15.5594      2.00000
    145     -15.5109      2.00000
    146     -15.5047      2.00000
    147     -15.4655      2.00000
    148     -15.4239      2.00000
    149     -15.4092      2.00000
    150     -15.3893      2.00000
    151     -15.3824      2.00000
    152     -15.3693      2.00000
    153     -15.3499      2.00000
    154     -15.3291      2.00000
    155     -15.3192      2.00000
    156     -15.2918      2.00000
    157     -15.2766      2.00000
    158     -15.2456      2.00000
    159     -15.2335      2.00000
    160     -15.2193      2.00000
    161     -15.1989      2.00000
    162     -15.1939      2.00000
    163     -15.1819      2.00000
    164     -15.1794      2.00000
    165     -15.1744      2.00000
    166     -15.1629      2.00000
    167     -15.1539      2.00000
    168     -15.1374      2.00000
    169     -15.1120      2.00000
    170     -15.0995      2.00000
    171     -15.0846      2.00000
    172     -15.0690      2.00000
    173     -15.0526      2.00000
    174     -15.0439      2.00000
    175     -15.0287      2.00000
    176     -15.0066      2.00000
    177     -14.9981      2.00000
    178     -14.9886      2.00000
    179     -14.9742      2.00000
    180     -14.9563      2.00000
    181     -14.9349      2.00000
    182     -14.9232      2.00000
    183     -14.9103      2.00000
    184     -14.8980      2.00000
    185     -14.8912      2.00000
    186     -14.8659      2.00000
    187     -14.8551      2.00000
    188     -14.8411      2.00000
    189     -14.8308      2.00000
    190     -14.7911      2.00000
    191     -14.7733      2.00000
    192     -14.7678      2.00000
    193     -14.7612      2.00000
    194     -14.7299      2.00000
    195     -14.7149      2.00000
    196     -14.5646      2.00000
    197     -14.5274      2.00000
    198     -14.4588      2.00000
    199      -6.8512      2.00000
    200      -5.4151      2.00000
    201      -5.3059      2.00000
    202      -5.2763      2.00000
    203      -5.1022      2.00000
    204      -5.0667      2.00000
    205      -5.0044      2.00000
    206      -4.9622      2.00000
    207      -4.9543      2.00000
    208      -4.9367      2.00000
    209      -4.8836      2.00000
    210      -4.8013      2.00000
    211      -4.7916      2.00000
    212      -4.7477      2.00000
    213      -4.6987      2.00000
    214      -4.6757      2.00000
    215      -4.6649      2.00000
    216      -4.6061      2.00000
    217      -4.5369      2.00000
    218      -3.7056      2.00000
    219      -3.5014      2.00000
    220      -3.3866      2.00000
    221      -3.2715      2.00000
    222      -3.2427      2.00000
    223      -3.1471      2.00000
    224      -3.1305      2.00000
    225      -3.0926      2.00000
    226      -3.0712      2.00000
    227      -3.0431      2.00000
    228      -3.0131      2.00000
    229      -2.9894      2.00000
    230      -2.9761      2.00000
    231      -2.9679      2.00000
    232      -2.9594      2.00000
    233      -2.9123      2.00000
    234      -2.8938      2.00000
    235      -2.8758      2.00000
    236      -2.8084      2.00000
    237      -2.7992      2.00000
    238      -2.7877      2.00000
    239      -2.7565      2.00000
    240      -2.7402      2.00000
    241      -2.7287      2.00000
    242      -2.7215      2.00000
    243      -2.7146      2.00000
    244      -2.7020      2.00000
    245      -2.6954      2.00000
    246      -2.6826      2.00000
    247      -2.6600      2.00000
    248      -2.6477      2.00000
    249      -2.6198      2.00000
    250      -2.6019      2.00000
    251      -2.5921      2.00000
    252      -2.5599      2.00000
    253      -2.5499      2.00000
    254      -2.5452      2.00000
    255      -2.5146      2.00000
    256      -2.4973      2.00000
    257      -2.4763      2.00000
    258      -2.4481      2.00000
    259      -2.4414      2.00000
    260      -2.3951      2.00000
    261      -2.3886      2.00000
    262      -2.3755      2.00000
    263      -2.3384      2.00000
    264      -2.3323      2.00000
    265      -2.2960      2.00000
    266      -2.2721      2.00000
    267      -2.2295      2.00000
    268      -2.2134      2.00000
    269      -2.2007      2.00000
    270      -2.1792      2.00000
    271      -2.1696      2.00000
    272      -2.1394      2.00000
    273      -2.1210      2.00000
    274      -2.0884      2.00000
    275      -2.0427      2.00000
    276      -1.9638      2.00000
    277      -1.6806      2.00000
    278      -1.6473      2.00000
    279      -1.2008      2.00000
    280      -1.1528      2.00000
    281      -1.0903      2.00000
    282      -1.0726      2.00000
    283      -0.9968      2.00000
    284      -0.9609      2.00000
    285      -0.9364      2.00000
    286      -0.8951      2.00000
    287      -0.8528      2.00000
    288      -0.8276      2.00000
    289      -0.7953      2.00000
    290      -0.7807      2.00000
    291      -0.7499      2.00000
    292      -0.7281      2.00000
    293      -0.7247      2.00000
    294      -0.7160      2.00000
    295      -0.6847      2.00000
    296      -0.6659      2.00000
    297      -0.6521      2.00000
    298      -0.6439      2.00000
    299      -0.6291      2.00000
    300      -0.6157      2.00000
    301      -0.5887      2.00000
    302      -0.5635      2.00000
    303      -0.5427      2.00000
    304      -0.5354      2.00000
    305      -0.5338      2.00000
    306      -0.4909      2.00000
    307      -0.4774      2.00000
    308      -0.4589      2.00000
    309      -0.4472      2.00000
    310      -0.4256      2.00000
    311      -0.3922      2.00000
    312      -0.3892      2.00000
    313      -0.3736      2.00000
    314      -0.3579      2.00000
    315      -0.3393      2.00000
    316      -0.3207      2.00000
    317      -0.3099      2.00000
    318      -0.2961      2.00000
    319      -0.2869      2.00000
    320      -0.2689      2.00000
    321      -0.2632      2.00000
    322      -0.2386      2.00000
    323      -0.2323      2.00000
    324      -0.2247      2.00000
    325      -0.2080      2.00000
    326      -0.2025      2.00000
    327      -0.1723      2.00000
    328      -0.1558      2.00000
    329      -0.1448      2.00000
    330      -0.1335      2.00000
    331      -0.1139      2.00000
    332      -0.1004      2.00000
    333      -0.0739      2.00000
    334      -0.0626      2.00000
    335      -0.0313      2.00000
    336      -0.0106      2.00000
    337      -0.0028      2.00000
    338       0.0135      2.00000
    339       0.0347      2.00000
    340       0.0490      2.00000
    341       0.0660      2.00000
    342       0.0738      2.00000
    343       0.0853      2.00000
    344       0.1374      2.00000
    345       0.1619      2.00000
    346       0.1677      2.00000
    347       0.1950      2.00000
    348       0.2138      2.00000
    349       0.2283      2.00000
    350       0.2513      2.00000
    351       0.2553      2.00000
    352       0.2813      2.00000
    353       0.3077      2.00000
    354       0.3342      2.00000
    355       0.3404      2.00000
    356       0.3859      2.00000
    357       0.4058      2.00000
    358       0.4280      2.00000
    359       0.4513      2.00000
    360       0.4810      2.00000
    361       0.4883      2.00000
    362       0.5182      2.00000
    363       0.5513      2.00000
    364       0.5636      2.00000
    365       0.6450      2.00000
    366       0.6801      2.00000
    367       0.6957      2.00000
    368       0.7199      2.00000
    369       0.7260      2.00000
    370       0.7886      2.00000
    371       0.8718      2.00000
    372       0.9082      2.00000
    373       0.9380      2.00000
    374       0.9570      2.00000
    375       1.0006      2.00000
    376       1.0221      2.00000
    377       1.0554      2.00000
    378       1.0753      2.00000
    379       1.0909      2.00000
    380       1.1013      2.00000
    381       1.1110      2.00000
    382       1.1379      2.00000
    383       1.1650      2.00000
    384       1.1814      2.00000
    385       1.1910      2.00000
    386       1.2069      2.00000
    387       1.2373      2.00000
    388       1.2418      2.00000
    389       1.2535      2.00000
    390       1.2581      2.00000
    391       1.2741      2.00000
    392       1.2918      2.00000
    393       1.3086      2.00000
    394       1.3316      2.00000
    395       1.3462      2.00000
    396       1.3478      2.00000
    397       1.3680      2.00000
    398       1.3829      2.00000
    399       1.4050      2.00000
    400       1.4182      2.00000
    401       1.4295      2.00000
    402       1.4397      2.00000
    403       1.4447      2.00000
    404       1.4600      2.00000
    405       1.4681      2.00000
    406       1.4860      2.00000
    407       1.4948      2.00000
    408       1.5017      2.00000
    409       1.5169      2.00000
    410       1.5257      2.00000
    411       1.5557      2.00000
    412       1.5774      2.00000
    413       1.5899      2.00000
    414       1.6108      2.00000
    415       1.6167      2.00000
    416       1.6210      2.00000
    417       1.6389      2.00000
    418       1.6692      2.00000
    419       1.6878      2.00000
    420       1.7088      2.00000
    421       1.7223      2.00000
    422       1.7417      2.00000
    423       1.7571      2.00000
    424       1.7848      2.00000
    425       1.8021      2.00000
    426       1.8135      2.00000
    427       1.8336      2.00000
    428       1.8791      2.00000
    429       1.9309      2.00000
    430       1.9637      2.00000
    431       1.9937      2.00000
    432       2.0422      2.00000
    433       7.2410      0.00000
    434       7.8732      0.00000
    435       8.0028      0.00000
    436       8.0879      0.00000
    437       8.1171      0.00000
    438       8.1338      0.00000
    439       8.2810      0.00000
    440       8.3144      0.00000
    441       8.3771      0.00000
    442       8.4564      0.00000
    443       8.4627      0.00000
    444       8.4987      0.00000
    445       8.5168      0.00000
    446       8.5716      0.00000
    447       8.6200      0.00000
    448       8.6244      0.00000
    449       8.6615      0.00000
    450       8.6879      0.00000
    451       8.7388      0.00000
    452       8.7479      0.00000
    453       8.7597      0.00000
    454       8.7892      0.00000
    455       8.8186      0.00000
    456       8.8387      0.00000
    457       8.8734      0.00000
    458       8.8878      0.00000
    459       8.9118      0.00000
    460       8.9265      0.00000
    461       8.9347      0.00000
    462       8.9616      0.00000
    463       8.9719      0.00000
    464       9.0157      0.00000
    465       9.0219      0.00000
    466       9.0335      0.00000
    467       9.0590      0.00000
    468       9.0915      0.00000
    469       9.1002      0.00000
    470       9.1299      0.00000
    471       9.1399      0.00000
    472       9.1498      0.00000
    473       9.1632      0.00000
    474       9.1812      0.00000
    475       9.1933      0.00000
    476       9.2096      0.00000
    477       9.2243      0.00000
    478       9.2354      0.00000
    479       9.2649      0.00000
    480       9.2764      0.00000
    481       9.2987      0.00000
    482       9.3102      0.00000
    483       9.3262      0.00000
    484       9.3424      0.00000
    485       9.3507      0.00000
    486       9.3588      0.00000
    487       9.3714      0.00000
    488       9.3803      0.00000
    489       9.4035      0.00000
    490       9.4209      0.00000
    491       9.4339      0.00000
    492       9.4418      0.00000
    493       9.4607      0.00000
    494       9.4856      0.00000
    495       9.5061      0.00000
    496       9.5225      0.00000
    497       9.5287      0.00000
    498       9.5387      0.00000
    499       9.5453      0.00000
    500       9.5571      0.00000
    501       9.5760      0.00000
    502       9.5895      0.00000
    503       9.5990      0.00000
    504       9.6082      0.00000
    505       9.6232      0.00000
    506       9.6360      0.00000
    507       9.6504      0.00000
    508       9.6620      0.00000
    509       9.6755      0.00000
    510       9.6881      0.00000
    511       9.6931      0.00000
    512       9.7176      0.00000
    513       9.7298      0.00000
    514       9.7437      0.00000
    515       9.7478      0.00000
    516       9.7659      0.00000
    517       9.8110      0.00000
    518       9.8198      0.00000
    519       9.8338      0.00000
    520       9.8439      0.00000
    521       9.8603      0.00000
    522       9.8715      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3431      2.00000
      2     -36.2562      2.00000
      3     -36.2350      2.00000
      4     -36.1631      2.00000
      5     -36.1519      2.00000
      6     -36.1488      2.00000
      7     -36.1227      2.00000
      8     -35.9787      2.00000
      9     -35.9645      2.00000
     10     -35.9108      2.00000
     11     -35.8520      2.00000
     12     -35.8179      2.00000
     13     -35.7996      2.00000
     14     -35.7967      2.00000
     15     -35.7624      2.00000
     16     -35.7294      2.00000
     17     -35.7134      2.00000
     18     -35.7014      2.00000
     19     -35.6999      2.00000
     20     -35.6917      2.00000
     21     -35.6414      2.00000
     22     -35.5516      2.00000
     23     -35.5472      2.00000
     24     -35.5457      2.00000
     25     -35.5187      2.00000
     26     -35.5020      2.00000
     27     -35.4977      2.00000
     28     -35.4418      2.00000
     29     -35.4377      2.00000
     30     -35.4329      2.00000
     31     -19.1503      2.00000
     32     -18.6586      2.00000
     33     -18.5697      2.00000
     34     -18.4434      2.00000
     35     -18.3892      2.00000
     36     -18.3461      2.00000
     37     -18.2986      2.00000
     38     -18.2790      2.00000
     39     -18.2170      2.00000
     40     -18.2082      2.00000
     41     -18.1277      2.00000
     42     -18.0960      2.00000
     43     -18.0366      2.00000
     44     -18.0321      2.00000
     45     -18.0167      2.00000
     46     -18.0023      2.00000
     47     -17.9800      2.00000
     48     -17.9135      2.00000
     49     -17.8506      2.00000
     50     -17.6532      2.00000
     51     -17.5865      2.00000
     52     -17.5160      2.00000
     53     -17.4882      2.00000
     54     -17.4819      2.00000
     55     -17.4579      2.00000
     56     -17.4474      2.00000
     57     -17.3951      2.00000
     58     -17.3767      2.00000
     59     -17.3514      2.00000
     60     -17.3323      2.00000
     61     -17.3249      2.00000
     62     -17.3095      2.00000
     63     -17.2903      2.00000
     64     -17.2501      2.00000
     65     -17.2294      2.00000
     66     -17.2161      2.00000
     67     -17.2043      2.00000
     68     -17.2000      2.00000
     69     -17.1862      2.00000
     70     -17.1744      2.00000
     71     -17.1667      2.00000
     72     -17.1536      2.00000
     73     -17.1304      2.00000
     74     -17.1162      2.00000
     75     -17.1023      2.00000
     76     -17.0884      2.00000
     77     -17.0683      2.00000
     78     -17.0552      2.00000
     79     -17.0491      2.00000
     80     -17.0377      2.00000
     81     -17.0267      2.00000
     82     -17.0172      2.00000
     83     -17.0083      2.00000
     84     -16.9898      2.00000
     85     -16.9856      2.00000
     86     -16.9739      2.00000
     87     -16.9697      2.00000
     88     -16.9662      2.00000
     89     -16.9476      2.00000
     90     -16.9453      2.00000
     91     -16.9338      2.00000
     92     -16.9211      2.00000
     93     -16.9121      2.00000
     94     -16.9029      2.00000
     95     -16.8865      2.00000
     96     -16.8736      2.00000
     97     -16.8658      2.00000
     98     -16.8524      2.00000
     99     -16.8430      2.00000
    100     -16.8325      2.00000
    101     -16.8291      2.00000
    102     -16.8130      2.00000
    103     -16.8054      2.00000
    104     -16.7946      2.00000
    105     -16.7838      2.00000
    106     -16.7763      2.00000
    107     -16.7729      2.00000
    108     -16.7667      2.00000
    109     -16.7489      2.00000
    110     -16.7452      2.00000
    111     -16.7348      2.00000
    112     -16.7319      2.00000
    113     -16.7139      2.00000
    114     -16.7055      2.00000
    115     -16.7022      2.00000
    116     -16.6907      2.00000
    117     -16.6772      2.00000
    118     -16.6732      2.00000
    119     -16.6596      2.00000
    120     -16.6418      2.00000
    121     -16.6247      2.00000
    122     -16.6210      2.00000
    123     -16.6029      2.00000
    124     -16.5914      2.00000
    125     -16.5883      2.00000
    126     -16.5784      2.00000
    127     -16.5707      2.00000
    128     -16.5576      2.00000
    129     -16.5476      2.00000
    130     -16.5462      2.00000
    131     -16.5332      2.00000
    132     -16.4929      2.00000
    133     -16.4722      2.00000
    134     -16.4431      2.00000
    135     -16.4351      2.00000
    136     -16.4052      2.00000
    137     -16.3995      2.00000
    138     -16.3703      2.00000
    139     -16.3417      2.00000
    140     -15.7673      2.00000
    141     -15.6955      2.00000
    142     -15.6655      2.00000
    143     -15.6178      2.00000
    144     -15.5630      2.00000
    145     -15.5033      2.00000
    146     -15.4965      2.00000
    147     -15.4626      2.00000
    148     -15.4491      2.00000
    149     -15.4106      2.00000
    150     -15.3937      2.00000
    151     -15.3876      2.00000
    152     -15.3493      2.00000
    153     -15.3382      2.00000
    154     -15.3280      2.00000
    155     -15.3176      2.00000
    156     -15.3022      2.00000
    157     -15.2794      2.00000
    158     -15.2439      2.00000
    159     -15.2281      2.00000
    160     -15.2138      2.00000
    161     -15.2113      2.00000
    162     -15.1969      2.00000
    163     -15.1899      2.00000
    164     -15.1736      2.00000
    165     -15.1721      2.00000
    166     -15.1667      2.00000
    167     -15.1561      2.00000
    168     -15.1330      2.00000
    169     -15.1065      2.00000
    170     -15.0953      2.00000
    171     -15.0844      2.00000
    172     -15.0749      2.00000
    173     -15.0488      2.00000
    174     -15.0453      2.00000
    175     -15.0341      2.00000
    176     -15.0083      2.00000
    177     -14.9987      2.00000
    178     -14.9864      2.00000
    179     -14.9779      2.00000
    180     -14.9557      2.00000
    181     -14.9361      2.00000
    182     -14.9209      2.00000
    183     -14.9117      2.00000
    184     -14.8937      2.00000
    185     -14.8876      2.00000
    186     -14.8672      2.00000
    187     -14.8561      2.00000
    188     -14.8425      2.00000
    189     -14.8267      2.00000
    190     -14.7952      2.00000
    191     -14.7806      2.00000
    192     -14.7681      2.00000
    193     -14.7596      2.00000
    194     -14.7297      2.00000
    195     -14.7162      2.00000
    196     -14.5643      2.00000
    197     -14.5271      2.00000
    198     -14.4592      2.00000
    199      -6.8508      2.00000
    200      -5.4228      2.00000
    201      -5.3369      2.00000
    202      -5.2264      2.00000
    203      -5.0985      2.00000
    204      -5.0715      2.00000
    205      -4.9939      2.00000
    206      -4.9703      2.00000
    207      -4.9650      2.00000
    208      -4.9340      2.00000
    209      -4.8815      2.00000
    210      -4.7998      2.00000
    211      -4.7896      2.00000
    212      -4.7527      2.00000
    213      -4.7060      2.00000
    214      -4.6767      2.00000
    215      -4.6601      2.00000
    216      -4.6018      2.00000
    217      -4.5370      2.00000
    218      -3.6872      2.00000
    219      -3.4916      2.00000
    220      -3.3825      2.00000
    221      -3.2553      2.00000
    222      -3.2403      2.00000
    223      -3.1361      2.00000
    224      -3.1157      2.00000
    225      -3.0882      2.00000
    226      -3.0730      2.00000
    227      -3.0496      2.00000
    228      -3.0143      2.00000
    229      -2.9934      2.00000
    230      -2.9755      2.00000
    231      -2.9610      2.00000
    232      -2.9472      2.00000
    233      -2.9226      2.00000
    234      -2.8970      2.00000
    235      -2.8719      2.00000
    236      -2.8451      2.00000
    237      -2.8040      2.00000
    238      -2.7873      2.00000
    239      -2.7665      2.00000
    240      -2.7426      2.00000
    241      -2.7414      2.00000
    242      -2.7367      2.00000
    243      -2.7214      2.00000
    244      -2.7067      2.00000
    245      -2.6889      2.00000
    246      -2.6669      2.00000
    247      -2.6592      2.00000
    248      -2.6303      2.00000
    249      -2.6250      2.00000
    250      -2.5969      2.00000
    251      -2.5880      2.00000
    252      -2.5616      2.00000
    253      -2.5593      2.00000
    254      -2.5523      2.00000
    255      -2.5125      2.00000
    256      -2.4973      2.00000
    257      -2.4750      2.00000
    258      -2.4420      2.00000
    259      -2.4158      2.00000
    260      -2.4088      2.00000
    261      -2.3954      2.00000
    262      -2.3814      2.00000
    263      -2.3449      2.00000
    264      -2.3333      2.00000
    265      -2.2980      2.00000
    266      -2.2754      2.00000
    267      -2.2614      2.00000
    268      -2.2249      2.00000
    269      -2.2061      2.00000
    270      -2.1834      2.00000
    271      -2.1763      2.00000
    272      -2.1447      2.00000
    273      -2.1192      2.00000
    274      -2.0835      2.00000
    275      -2.0305      2.00000
    276      -1.9661      2.00000
    277      -1.7171      2.00000
    278      -1.6490      2.00000
    279      -1.2166      2.00000
    280      -1.1330      2.00000
    281      -1.0570      2.00000
    282      -1.0465      2.00000
    283      -1.0057      2.00000
    284      -0.9684      2.00000
    285      -0.9517      2.00000
    286      -0.8694      2.00000
    287      -0.8595      2.00000
    288      -0.8092      2.00000
    289      -0.8024      2.00000
    290      -0.7811      2.00000
    291      -0.7629      2.00000
    292      -0.7430      2.00000
    293      -0.7179      2.00000
    294      -0.7033      2.00000
    295      -0.6979      2.00000
    296      -0.6798      2.00000
    297      -0.6672      2.00000
    298      -0.6365      2.00000
    299      -0.6259      2.00000
    300      -0.6189      2.00000
    301      -0.6089      2.00000
    302      -0.5578      2.00000
    303      -0.5469      2.00000
    304      -0.5367      2.00000
    305      -0.5228      2.00000
    306      -0.4918      2.00000
    307      -0.4625      2.00000
    308      -0.4500      2.00000
    309      -0.4362      2.00000
    310      -0.4260      2.00000
    311      -0.3846      2.00000
    312      -0.3752      2.00000
    313      -0.3672      2.00000
    314      -0.3485      2.00000
    315      -0.3413      2.00000
    316      -0.3143      2.00000
    317      -0.3077      2.00000
    318      -0.2992      2.00000
    319      -0.2864      2.00000
    320      -0.2784      2.00000
    321      -0.2666      2.00000
    322      -0.2348      2.00000
    323      -0.2268      2.00000
    324      -0.2159      2.00000
    325      -0.2078      2.00000
    326      -0.1982      2.00000
    327      -0.1793      2.00000
    328      -0.1621      2.00000
    329      -0.1396      2.00000
    330      -0.1286      2.00000
    331      -0.1174      2.00000
    332      -0.1165      2.00000
    333      -0.0870      2.00000
    334      -0.0647      2.00000
    335      -0.0443      2.00000
    336      -0.0084      2.00000
    337       0.0047      2.00000
    338       0.0164      2.00000
    339       0.0462      2.00000
    340       0.0508      2.00000
    341       0.0700      2.00000
    342       0.0872      2.00000
    343       0.0974      2.00000
    344       0.1281      2.00000
    345       0.1537      2.00000
    346       0.1773      2.00000
    347       0.2025      2.00000
    348       0.2157      2.00000
    349       0.2208      2.00000
    350       0.2458      2.00000
    351       0.2558      2.00000
    352       0.2817      2.00000
    353       0.3051      2.00000
    354       0.3367      2.00000
    355       0.3486      2.00000
    356       0.3830      2.00000
    357       0.4098      2.00000
    358       0.4194      2.00000
    359       0.4496      2.00000
    360       0.4776      2.00000
    361       0.4954      2.00000
    362       0.5262      2.00000
    363       0.5494      2.00000
    364       0.5587      2.00000
    365       0.6466      2.00000
    366       0.6765      2.00000
    367       0.6913      2.00000
    368       0.7080      2.00000
    369       0.7225      2.00000
    370       0.8570      2.00000
    371       0.8727      2.00000
    372       0.9015      2.00000
    373       0.9370      2.00000
    374       0.9764      2.00000
    375       0.9940      2.00000
    376       1.0087      2.00000
    377       1.0474      2.00000
    378       1.0603      2.00000
    379       1.0732      2.00000
    380       1.0998      2.00000
    381       1.1115      2.00000
    382       1.1145      2.00000
    383       1.1708      2.00000
    384       1.1719      2.00000
    385       1.2076      2.00000
    386       1.2209      2.00000
    387       1.2274      2.00000
    388       1.2437      2.00000
    389       1.2472      2.00000
    390       1.2625      2.00000
    391       1.2756      2.00000
    392       1.2839      2.00000
    393       1.3055      2.00000
    394       1.3353      2.00000
    395       1.3436      2.00000
    396       1.3516      2.00000
    397       1.3711      2.00000
    398       1.3912      2.00000
    399       1.4043      2.00000
    400       1.4097      2.00000
    401       1.4179      2.00000
    402       1.4303      2.00000
    403       1.4363      2.00000
    404       1.4601      2.00000
    405       1.4753      2.00000
    406       1.4814      2.00000
    407       1.5029      2.00000
    408       1.5085      2.00000
    409       1.5243      2.00000
    410       1.5428      2.00000
    411       1.5557      2.00000
    412       1.5708      2.00000
    413       1.5996      2.00000
    414       1.6058      2.00000
    415       1.6150      2.00000
    416       1.6194      2.00000
    417       1.6501      2.00000
    418       1.6567      2.00000
    419       1.6912      2.00000
    420       1.7063      2.00000
    421       1.7160      2.00000
    422       1.7356      2.00000
    423       1.7637      2.00000
    424       1.7803      2.00000
    425       1.8005      2.00000
    426       1.8130      2.00000
    427       1.8367      2.00000
    428       1.8778      2.00000
    429       1.9329      2.00000
    430       1.9657      2.00000
    431       1.9923      2.00000
    432       2.0416      2.00000
    433       7.1802      0.00000
    434       7.9503      0.00000
    435       7.9645      0.00000
    436       8.0730      0.00000
    437       8.0975      0.00000
    438       8.1421      0.00000
    439       8.2893      0.00000
    440       8.3146      0.00000
    441       8.3903      0.00000
    442       8.4674      0.00000
    443       8.4902      0.00000
    444       8.5136      0.00000
    445       8.5527      0.00000
    446       8.5826      0.00000
    447       8.5994      0.00000
    448       8.6154      0.00000
    449       8.6534      0.00000
    450       8.6761      0.00000
    451       8.6850      0.00000
    452       8.7250      0.00000
    453       8.7452      0.00000
    454       8.8010      0.00000
    455       8.8219      0.00000
    456       8.8361      0.00000
    457       8.8598      0.00000
    458       8.8782      0.00000
    459       8.8990      0.00000
    460       8.9388      0.00000
    461       8.9620      0.00000
    462       8.9777      0.00000
    463       9.0034      0.00000
    464       9.0089      0.00000
    465       9.0189      0.00000
    466       9.0465      0.00000
    467       9.0542      0.00000
    468       9.0927      0.00000
    469       9.1002      0.00000
    470       9.1163      0.00000
    471       9.1395      0.00000
    472       9.1603      0.00000
    473       9.1837      0.00000
    474       9.1955      0.00000
    475       9.2144      0.00000
    476       9.2220      0.00000
    477       9.2272      0.00000
    478       9.2407      0.00000
    479       9.2487      0.00000
    480       9.2691      0.00000
    481       9.2799      0.00000
    482       9.2959      0.00000
    483       9.3265      0.00000
    484       9.3395      0.00000
    485       9.3541      0.00000
    486       9.3620      0.00000
    487       9.3655      0.00000
    488       9.3886      0.00000
    489       9.3973      0.00000
    490       9.4184      0.00000
    491       9.4190      0.00000
    492       9.4315      0.00000
    493       9.4703      0.00000
    494       9.4731      0.00000
    495       9.4988      0.00000
    496       9.5156      0.00000
    497       9.5329      0.00000
    498       9.5444      0.00000
    499       9.5630      0.00000
    500       9.5671      0.00000
    501       9.5781      0.00000
    502       9.5821      0.00000
    503       9.6022      0.00000
    504       9.6147      0.00000
    505       9.6261      0.00000
    506       9.6399      0.00000
    507       9.6588      0.00000
    508       9.6718      0.00000
    509       9.6926      0.00000
    510       9.7022      0.00000
    511       9.7054      0.00000
    512       9.7145      0.00000
    513       9.7259      0.00000
    514       9.7554      0.00000
    515       9.7632      0.00000
    516       9.7858      0.00000
    517       9.8003      0.00000
    518       9.8116      0.00000
    519       9.8296      0.00000
    520       9.8419      0.00000
    521       9.8600      0.00000
    522       9.8749      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16935.73772-16777.45793-15842.06081    35.65465   -12.91847   -52.64989
  Hartree  5567.60901  5641.17257  6093.67304    16.76378     3.24714   -23.42384
  E(xc)   -4053.80635 -4053.18034 -4048.89452     0.17322    -0.23567    -0.12239
  Local   -1910.20188 -2121.26223 -3451.69691   -44.43599    -1.44668    69.19432
  n-local -2183.60557 -2182.95697 -2199.83733     1.22839     1.00817    -0.46534
  augment  1164.25428  1162.92287  1165.29133    -0.69408     0.56465     0.52180
  Kinetic 15138.78198 15115.43571 15070.43400   -13.23089     8.87810     6.60657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80277   -51.42284   -49.18771    -4.54091    -0.90277    -0.33877
  in kB     -47.72291   -50.28501   -48.09934    -4.44043    -0.88279    -0.33128
  external pressure =      -48.70 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.370E+01 0.984E+02   -.113E+03 0.589E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   -.532E-04 -.105E-03 -.456E-03
   0.988E+02 -.212E+00 0.104E+03   -.119E+03 0.768E+01 -.130E+03   0.205E+02 -.746E+01 0.264E+02   0.178E-03 0.102E-03 0.208E-03
   0.105E+03 0.524E+01 0.890E+02   -.123E+03 0.485E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.380E-03 0.163E-03 -.878E-04
   -.888E+02 0.340E+01 -.958E+02   0.105E+03 -.148E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.240E-03 -.108E-03 -.106E-03
   -.109E+03 0.671E+00 -.104E+03   0.128E+03 -.988E+01 0.132E+03   -.188E+02 0.921E+01 -.275E+02   -.174E-03 -.212E-03 0.196E-03
   -.890E+02 -.176E+01 -.103E+03   0.106E+03 -.876E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.130E-03 -.178E-03 -.520E-03
   -.501E+02 0.789E+02 0.983E+02   0.510E+02 -.988E+02 -.125E+03   -.856E+00 0.199E+02 0.266E+02   0.778E-04 0.682E-04 -.505E-03
   -.577E+02 0.789E+02 0.104E+03   0.619E+02 -.997E+02 -.131E+03   -.423E+01 0.208E+02 0.269E+02   0.357E-04 0.898E-04 0.282E-03
   -.591E+02 0.896E+02 0.849E+02   0.594E+02 -.110E+03 -.110E+03   -.313E+00 0.203E+02 0.250E+02   -.610E-03 0.413E-03 -.203E-03
   0.416E+02 -.729E+02 -.931E+02   -.401E+02 0.925E+02 0.119E+03   -.148E+01 -.196E+02 -.263E+02   -.473E-03 0.283E-04 -.168E-03
   0.664E+02 -.856E+02 -.104E+03   -.688E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   0.314E-03 -.180E-03 0.396E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.600E+00 -.197E+02 -.274E+02   -.744E-04 0.908E-04 -.529E-03
   -.419E+02 -.821E+02 0.991E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   -.107E-03 -.501E-04 -.517E-03
   -.385E+02 -.832E+02 0.101E+03   0.556E+02 0.928E+02 -.128E+03   -.171E+02 -.959E+01 0.276E+02   0.258E-04 -.586E-03 0.314E-04
   -.445E+02 -.904E+02 0.100E+03   0.616E+02 0.997E+02 -.126E+03   -.171E+02 -.932E+01 0.259E+02   -.298E-03 -.113E-02 -.148E-03
   0.390E+02 0.707E+02 -.106E+03   -.559E+02 -.783E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.142E-03 -.336E-03 0.135E-03
   0.521E+02 0.745E+02 -.992E+02   -.697E+02 -.832E+02 0.127E+03   0.176E+02 0.864E+01 -.278E+02   0.215E-03 0.448E-03 0.930E-04
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.896E+01 -.278E+02   -.982E-04 0.217E-03 -.429E-03
   -.913E+02 -.499E+01 0.100E+03   0.109E+03 -.412E+01 -.128E+03   -.174E+02 0.911E+01 0.273E+02   -.216E-03 -.189E-03 -.795E-03
   -.975E+02 -.190E+01 0.102E+03   0.114E+03 -.798E+01 -.130E+03   -.163E+02 0.989E+01 0.287E+02   0.230E-03 0.667E-04 0.190E-02
   -.924E+02 -.135E+01 0.101E+03   0.109E+03 -.829E+01 -.127E+03   -.171E+02 0.963E+01 0.263E+02   -.123E-03 -.212E-03 -.733E-03
   0.852E+02 -.894E-01 -.103E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.311E-04 -.904E-04 -.592E-03
   0.865E+02 -.450E+01 -.876E+02   -.101E+03 0.157E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   -.403E-04 -.285E-03 0.183E-02
   0.849E+02 0.487E+01 -.104E+03   -.101E+03 0.522E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.165E-03 -.193E-03 -.536E-03
   0.522E+02 -.788E+02 0.999E+02   -.525E+02 0.988E+02 -.127E+03   0.304E+00 -.201E+02 0.272E+02   0.473E-04 -.779E-04 -.677E-03
   0.587E+02 -.773E+02 0.102E+03   -.582E+02 0.967E+02 -.131E+03   -.466E+00 -.194E+02 0.283E+02   -.225E-04 0.253E-03 0.159E-02
   0.501E+02 -.790E+02 0.101E+03   -.501E+02 0.986E+02 -.127E+03   0.445E-02 -.196E+02 0.266E+02   0.642E-04 -.953E-04 -.687E-03
   -.442E+02 0.750E+02 -.103E+03   0.428E+02 -.943E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.105E-03 -.450E-04 -.576E-03
   -.445E+02 0.803E+02 -.825E+02   0.412E+02 -.995E+02 0.108E+03   0.335E+01 0.192E+02 -.259E+02   0.737E-04 -.504E-04 0.162E-02
   -.481E+02 0.755E+02 -.103E+03   0.473E+02 -.954E+02 0.131E+03   0.790E+00 0.198E+02 -.282E+02   -.906E-04 0.179E-03 -.516E-03
   0.415E+02 0.838E+02 0.100E+03   -.583E+02 -.957E+02 -.127E+03   0.167E+02 0.118E+02 0.269E+02   -.631E-04 -.945E-04 -.662E-03
   0.500E+02 0.711E+02 0.103E+03   -.664E+02 -.824E+02 -.129E+03   0.164E+02 0.112E+02 0.257E+02   -.274E-03 -.312E-02 0.232E-02
   0.455E+02 0.811E+02 0.969E+02   -.627E+02 -.912E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.735E-05 0.650E-04 -.666E-03
   -.441E+02 -.757E+02 -.102E+03   0.617E+02 0.848E+02 0.129E+03   -.176E+02 -.909E+01 -.270E+02   -.626E-05 0.122E-03 -.617E-03
   -.500E+02 -.705E+02 -.980E+02   0.677E+02 0.793E+02 0.123E+03   -.178E+02 -.888E+01 -.253E+02   -.218E-04 -.858E-03 0.147E-02
   -.417E+02 -.814E+02 -.101E+03   0.593E+02 0.915E+02 0.129E+03   -.177E+02 -.101E+02 -.279E+02   -.184E-03 0.369E-03 -.773E-03
   -.653E+02 -.238E+02 -.353E+01   0.911E+02 0.429E+02 0.388E+01   -.257E+02 -.191E+02 -.337E+00   -.715E-05 0.101E-03 -.574E-03
   -.748E+02 -.246E+02 -.354E+01   0.101E+03 0.440E+02 0.477E+01   -.259E+02 -.194E+02 -.121E+01   0.158E-03 -.156E-03 0.146E-02
   -.656E+02 -.246E+02 -.191E+01   0.916E+02 0.434E+02 0.237E+01   -.260E+02 -.188E+02 -.453E+00   -.328E-03 0.132E-03 -.417E-03
   0.627E+02 0.251E+02 0.254E+01   -.886E+02 -.439E+02 -.288E+01   0.259E+02 0.189E+02 0.336E+00   -.171E-03 0.453E-04 -.602E-03
   0.751E+02 0.227E+02 0.472E+01   -.992E+02 -.437E+02 -.529E+01   0.241E+02 0.211E+02 0.561E+00   0.369E-03 -.355E-03 0.123E-02
   0.639E+02 0.232E+02 -.149E+00   -.896E+02 -.423E+02 0.207E+00   0.257E+02 0.192E+02 -.586E-01   -.674E-04 0.148E-03 -.757E-03
   0.523E+02 -.411E+02 -.353E+01   -.818E+02 0.539E+02 0.366E+01   0.295E+02 -.127E+02 -.122E+00   -.574E-04 -.966E-04 -.650E-03
   0.537E+02 -.328E+02 -.215E+01   -.832E+02 0.463E+02 0.196E+01   0.295E+02 -.135E+02 0.190E+00   -.301E-03 -.144E-03 0.123E-02
   0.513E+02 -.471E+02 0.995E+00   -.805E+02 0.602E+02 -.476E+00   0.293E+02 -.131E+02 -.527E+00   0.707E-04 -.551E-03 -.662E-03
   -.520E+02 0.475E+02 0.177E+01   0.811E+02 -.602E+02 -.230E+01   -.291E+02 0.127E+02 0.531E+00   -.621E-05 -.242E-03 -.585E-03
   -.589E+02 0.174E+02 0.678E+01   0.897E+02 -.276E+02 -.728E+01   -.308E+02 0.102E+02 0.521E+00   -.642E-03 -.135E-02 0.150E-02
   -.525E+02 0.428E+02 -.783E-01   0.820E+02 -.556E+02 -.217E-01   -.295E+02 0.127E+02 0.105E+00   -.988E-04 0.664E-04 -.628E-03
   0.110E+02 0.663E+02 0.123E+01   -.730E+01 -.982E+02 -.147E+01   -.374E+01 0.318E+02 0.247E+00   -.288E-04 -.930E-04 -.614E-03
   0.190E+01 0.678E+02 0.777E+01   0.295E+01 -.995E+02 -.810E+01   -.483E+01 0.317E+02 0.313E+00   0.675E-03 0.104E-03 0.871E-03
   0.101E+02 0.699E+02 0.240E+01   -.641E+01 -.102E+03 -.244E+01   -.364E+01 0.318E+02 0.360E-01   0.270E-03 0.150E-03 -.553E-03
   -.864E+01 -.704E+02 -.825E+01   0.514E+01 0.102E+03 0.903E+01   0.350E+01 -.320E+02 -.781E+00   -.186E-04 0.428E-04 -.611E-03
   0.644E+01 -.623E+02 -.608E+00   -.131E+02 0.938E+02 0.613E+00   0.665E+01 -.315E+02 0.517E-03   0.495E-03 0.120E-03 0.135E-02
   -.105E+02 -.662E+02 -.373E+01   0.670E+01 0.981E+02 0.418E+01   0.378E+01 -.319E+02 -.444E+00   -.965E-05 -.618E-04 -.628E-03
   -.859E+02 0.129E+02 0.237E+01   0.114E+03 0.192E+01 -.331E+01   -.285E+02 -.148E+02 0.938E+00   -.280E-04 -.575E-04 -.458E-03
   -.823E+02 0.342E+01 0.259E+02   0.110E+03 0.122E+02 -.297E+02   -.279E+02 -.156E+02 0.379E+01   -.768E-04 -.294E-03 0.868E-03
   -.873E+02 0.149E+02 0.900E+00   0.116E+03 0.286E-01 -.146E+01   -.285E+02 -.150E+02 0.572E+00   0.535E-04 -.313E-05 -.264E-03
   0.850E+02 -.140E+02 -.195E+01   -.114E+03 -.795E+00 0.153E+01   0.286E+02 0.148E+02 0.421E+00   -.565E-04 -.121E-03 -.379E-03
   0.638E+02 0.807E+01 -.138E+02   -.899E+02 -.247E+02 0.156E+02   0.262E+02 0.166E+02 -.182E+01   0.155E-03 -.607E-03 0.854E-03
   0.853E+02 -.129E+02 0.114E+01   -.114E+03 -.187E+01 -.146E+01   0.284E+02 0.148E+02 0.321E+00   0.378E-04 -.169E-03 -.500E-03
   0.324E+02 -.805E+02 0.345E+01   -.594E+02 0.977E+02 -.451E+01   0.270E+02 -.172E+02 0.106E+01   -.153E-04 0.522E-04 -.456E-03
   0.358E+02 -.735E+02 0.108E+02   -.631E+02 0.904E+02 -.138E+02   0.273E+02 -.169E+02 0.297E+01   0.230E-03 0.119E-03 0.858E-03
   0.323E+02 -.851E+02 0.333E+01   -.595E+02 0.103E+03 -.414E+01   0.272E+02 -.175E+02 0.825E+00   -.153E-03 0.265E-06 -.607E-04
   -.339E+02 0.838E+02 -.126E+01   0.611E+02 -.101E+03 0.713E+00   -.272E+02 0.176E+02 0.554E+00   -.116E-03 0.168E-04 -.249E-03
   -.517E+02 0.554E+02 -.208E+01   0.796E+02 -.692E+02 0.323E+01   -.279E+02 0.137E+02 -.116E+01   0.508E-03 0.215E-03 0.662E-03
   -.316E+02 0.805E+02 -.157E+01   0.586E+02 -.977E+02 0.156E+01   -.270E+02 0.172E+02 0.774E-02   0.516E-04 0.322E-04 -.579E-03
   0.551E+02 0.676E+02 -.335E+01   -.566E+02 -.996E+02 0.313E+01   0.143E+01 0.321E+02 0.226E+00   -.207E-04 0.433E-04 -.413E-03
   0.681E+02 0.721E+02 -.449E+01   -.710E+02 -.104E+03 0.480E+01   0.284E+01 0.323E+02 -.294E+00   -.649E-03 -.119E-03 0.145E-02
   0.557E+02 0.651E+02 -.290E+01   -.572E+02 -.973E+02 0.346E+01   0.150E+01 0.321E+02 -.544E+00   -.938E-05 -.924E-04 0.105E-04
   -.524E+02 -.668E+02 0.997E+01   0.538E+02 0.987E+02 -.121E+02   -.142E+01 -.319E+02 0.217E+01   -.638E-04 -.278E-04 -.465E-03
   -.429E+02 -.624E+02 0.154E+02   0.428E+02 0.938E+02 -.176E+02   0.143E+00 -.314E+02 0.218E+01   -.404E-03 -.523E-03 0.177E-03
   -.546E+02 -.684E+02 0.464E+01   0.560E+02 0.100E+03 -.550E+01   -.139E+01 -.321E+02 0.866E+00   -.394E-05 -.935E-05 -.692E-03
   -.119E+00 0.237E+00 0.291E+02   0.234E+00 0.119E+00 -.620E+02   -.115E+00 -.357E+00 0.329E+02   0.183E-04 -.735E-04 -.324E-03
   -.149E+02 -.349E+02 0.157E+02   0.236E+02 0.549E+02 -.399E+02   -.878E+01 -.200E+02 0.241E+02   0.104E-02 0.192E-02 -.185E-02
   0.192E+01 0.309E+01 0.453E+02   -.204E+01 -.298E+01 -.783E+02   0.119E+00 -.110E+00 0.330E+02   0.272E-04 0.188E-04 0.638E-03
   0.302E+00 -.956E+00 0.265E+02   0.169E+00 0.221E+01 -.593E+02   -.476E+00 -.126E+01 0.328E+02   -.185E-04 -.164E-03 0.262E-03
   0.290E+02 0.620E+02 -.724E+01   -.431E+02 -.996E+02 -.155E+01   0.141E+02 0.377E+02 0.881E+01   0.188E-02 0.381E-02 -.378E-02
   0.154E+00 0.372E+00 0.324E+02   -.201E+00 -.218E+00 -.652E+02   0.468E-01 -.154E+00 0.329E+02   0.219E-05 -.295E-04 -.354E-03
   0.106E+03 0.450E+02 -.187E+00   -.104E+03 -.458E+02 0.230E+00   -.191E+01 0.825E+00 -.376E-01   -.102E-04 -.491E-04 -.125E-02
   0.980E+02 0.348E+02 -.212E+01   -.959E+02 -.354E+02 0.177E+01   -.210E+01 0.538E+00 0.337E+00   -.227E-03 -.317E-03 0.223E-02
   0.111E+03 0.474E+02 0.144E+02   -.109E+03 -.482E+02 -.137E+02   -.183E+01 0.789E+00 -.732E+00   0.129E-03 0.419E-03 -.528E-03
   -.107E+03 -.474E+02 -.318E+01   0.105E+03 0.481E+02 0.277E+01   0.197E+01 -.780E+00 0.406E+00   0.177E-04 -.670E-04 -.725E-03
   -.108E+03 -.585E+02 0.666E-01   0.105E+03 0.576E+02 0.248E+00   0.262E+01 0.873E+00 -.332E+00   -.113E-02 -.103E-02 0.241E-02
   -.108E+03 -.476E+02 0.114E+02   0.106E+03 0.484E+02 -.109E+02   0.199E+01 -.777E+00 -.512E+00   -.558E-04 -.160E-03 -.142E-02
   -.958E+02 0.699E+02 0.141E+01   0.955E+02 -.678E+02 -.137E+01   0.331E+00 -.211E+01 -.369E-01   0.532E-04 -.611E-04 -.121E-02
   -.909E+02 0.584E+02 -.559E+01   0.907E+02 -.566E+02 0.453E+01   0.242E+00 -.177E+01 0.105E+01   -.717E-04 0.209E-03 0.145E-02
   -.969E+02 0.766E+02 0.198E+02   0.968E+02 -.746E+02 -.191E+02   0.103E+00 -.205E+01 -.737E+00   -.286E-03 -.163E-03 -.443E-03
   0.889E+02 -.738E+02 -.186E+01   -.887E+02 0.717E+02 0.158E+01   -.223E+00 0.213E+01 0.278E+00   -.149E-03 -.106E-03 -.797E-03
   0.118E+03 -.504E+02 0.451E+00   -.115E+03 0.483E+02 -.218E+00   -.293E+01 0.204E+01 -.238E+00   0.481E-03 0.184E-03 0.179E-02
   0.954E+02 -.696E+02 0.821E+01   -.951E+02 0.675E+02 -.771E+01   -.320E+00 0.211E+01 -.496E+00   0.181E-04 -.614E-04 -.124E-02
   -.109E+02 -.118E+03 0.251E+01   0.928E+01 0.117E+03 -.242E+01   0.162E+01 0.134E+01 -.902E-01   -.262E-04 0.391E-04 -.117E-02
   0.578E+01 -.106E+03 -.577E+01   -.681E+01 0.105E+03 0.498E+01   0.990E+00 0.147E+01 0.783E+00   0.570E-03 0.365E-04 0.119E-02
   -.844E+01 -.119E+03 0.229E+02   0.679E+01 0.118E+03 -.222E+02   0.164E+01 0.118E+01 -.774E+00   0.173E-03 -.188E-03 -.521E-03
   0.149E+02 0.112E+03 -.780E+01   -.132E+02 -.111E+03 0.730E+01   -.173E+01 -.129E+01 0.509E+00   0.239E-04 -.223E-04 -.741E-03
   -.360E+02 0.119E+03 0.100E+01   0.351E+02 -.115E+03 -.999E+00   0.794E+00 -.336E+01 -.839E-02   0.866E-03 0.435E-03 0.215E-02
   0.119E+02 0.118E+03 0.823E+01   -.102E+02 -.116E+03 -.774E+01   -.164E+01 -.131E+01 -.485E+00   0.984E-04 0.176E-03 -.122E-02
   0.186E+01 0.669E+01 -.636E+02   -.156E+01 -.668E+01 0.631E+02   -.308E+00 -.178E-01 0.465E+00   -.752E-04 -.194E-03 0.347E-03
   -.131E+02 0.197E+01 -.374E+02   0.127E+02 -.202E+01 0.382E+02   0.349E+00 0.350E-01 -.754E+00   0.315E-03 -.138E-03 -.264E-03
   0.178E+01 0.917E+00 -.512E+02   -.172E+01 -.903E+00 0.516E+02   -.586E-01 -.182E-01 -.370E+00   0.675E-05 -.878E-04 -.139E-02
   0.327E+01 0.154E+02 0.387E+02   -.317E+01 -.150E+02 -.394E+02   -.106E+00 -.342E+00 0.756E+00   -.115E-04 0.103E-03 -.192E-03
   0.281E+01 -.822E+01 0.654E+02   -.309E+01 0.823E+01 -.645E+02   0.271E+00 -.280E-02 -.890E+00   -.614E-04 -.161E-03 0.390E-03
   -.568E+00 -.506E+00 0.527E+02   0.579E+00 0.502E+00 -.526E+02   -.119E-01 0.483E-02 -.807E-01   -.383E-04 0.702E-04 -.131E-02
   0.477E+01 0.110E+01 -.631E+02   -.463E+01 -.110E+01 0.629E+02   -.140E+00 -.528E-03 0.215E+00   -.442E-04 -.125E-04 -.132E-02
   0.871E+01 -.193E+02 -.540E+02   -.902E+01 0.191E+02 0.534E+02   0.306E+00 0.271E+00 0.616E+00   0.231E-04 -.297E-03 0.374E-02
   0.260E+01 -.189E-01 -.408E+02   -.255E+01 0.216E-01 0.417E+02   -.486E-01 -.102E-01 -.903E+00   -.129E-03 0.112E-03 -.124E-02
   -.625E+01 0.315E+01 0.424E+02   0.620E+01 -.314E+01 -.429E+02   0.476E-01 -.157E-01 0.454E+00   -.285E-04 -.481E-04 -.126E-02
   -.154E+02 0.257E+02 0.400E+02   0.154E+02 -.255E+02 -.410E+02   0.455E-01 -.187E+00 0.925E+00   0.270E-03 -.411E-03 0.416E-02
   -.362E+01 -.151E+01 0.666E+02   0.352E+01 0.152E+01 -.660E+02   0.101E+00 -.182E-01 -.622E+00   0.154E-03 -.204E-03 -.157E-02
   0.102E+02 0.411E+02 0.571E-01   -.112E+02 -.403E+02 0.875E-01   0.101E+01 -.753E+00 -.135E+00   -.306E-04 -.580E-05 -.611E-03
   0.823E+01 0.329E+02 0.104E+02   -.937E+01 -.323E+02 -.103E+02   0.116E+01 -.586E+00 -.677E-01   -.540E-03 -.568E-04 0.134E-02
   0.854E+01 0.437E+02 -.119E+01   -.952E+01 -.429E+02 0.166E+01   0.991E+00 -.821E+00 -.463E+00   -.703E-04 -.103E-03 -.518E-03
   -.674E+01 -.432E+02 -.854E-01   0.774E+01 0.423E+02 -.331E-01   -.999E+00 0.847E+00 0.118E+00   0.585E-04 0.559E-05 -.398E-03
   -.201E+02 -.351E+02 -.267E+01   0.219E+02 0.341E+02 0.259E+01   -.179E+01 0.106E+01 0.712E-01   -.777E-03 -.131E-03 0.114E-02
   -.979E+01 -.412E+02 0.106E+01   0.108E+02 0.405E+02 -.675E+00   -.102E+01 0.768E+00 -.376E+00   -.371E-04 -.500E-04 -.775E-03
   -.410E+02 -.130E+02 0.205E+00   0.408E+02 0.117E+02 -.604E-01   0.173E+00 0.129E+01 -.133E+00   0.532E-04 0.499E-04 -.700E-03
   -.408E+02 -.125E+02 0.614E+01   0.406E+02 0.113E+02 -.650E+01   0.133E+00 0.119E+01 0.347E+00   0.463E-03 0.824E-04 0.110E-02
   -.430E+02 -.136E+02 -.136E+01   0.426E+02 0.125E+02 0.203E+01   0.307E+00 0.118E+01 -.657E+00   0.371E-03 0.183E-03 -.642E-03
   0.410E+02 0.144E+02 0.173E+01   -.408E+02 -.132E+02 -.174E+01   -.272E+00 -.126E+01 0.865E-02   0.108E-03 0.184E-03 -.417E-03
   0.493E+02 0.206E+01 0.563E+00   -.492E+02 0.702E-01 -.464E+00   -.836E-01 -.213E+01 -.119E+00   0.610E-03 -.256E-03 0.134E-02
   0.412E+02 0.122E+02 0.482E+00   -.411E+02 -.109E+02 -.157E+00   -.160E+00 -.129E+01 -.316E+00   0.868E-04 -.302E-04 -.681E-03
   0.316E+02 -.281E+02 -.157E+01   -.304E+02 0.286E+02 0.173E+01   -.114E+01 -.503E+00 -.146E+00   0.426E-04 0.629E-04 -.658E-03
   0.307E+02 -.245E+02 -.343E+01   -.301E+02 0.248E+02 0.287E+01   -.638E+00 -.288E+00 0.563E+00   0.997E-04 0.376E-03 0.784E-03
   0.320E+02 -.334E+02 0.164E+01   -.308E+02 0.338E+02 -.102E+01   -.120E+01 -.410E+00 -.620E+00   -.318E-03 0.167E-03 -.252E-03
   -.302E+02 0.283E+02 -.380E-02   0.289E+02 -.289E+02 -.100E+00   0.128E+01 0.597E+00 0.105E+00   0.379E-04 0.114E-03 -.389E-03
   -.199E+02 0.141E+02 0.943E+01   0.193E+02 -.152E+02 -.833E+01   0.639E+00 0.109E+01 -.112E+01   0.182E-03 0.103E-02 0.117E-02
   -.319E+02 0.288E+02 0.453E+00   0.307E+02 -.293E+02 0.136E-02   0.120E+01 0.482E+00 -.440E+00   -.906E-05 0.124E-03 -.835E-03
   0.116E+01 0.194E+01 -.754E+02   -.129E+01 -.222E+01 0.832E+02   0.120E+00 0.273E+00 -.784E+01   0.147E-04 -.305E-05 0.114E-05
   -.563E+01 -.162E+02 -.714E+02   0.677E+01 0.194E+02 0.787E+02   -.115E+01 -.311E+01 -.732E+01   0.107E-03 0.229E-03 -.277E-03
   -.130E+00 0.210E+00 -.754E+02   0.143E+00 -.241E+00 0.833E+02   -.130E-01 0.283E-01 -.785E+01   0.294E-05 -.553E-05 -.143E-03
   0.235E+00 0.745E+00 -.754E+02   -.269E+00 -.825E+00 0.832E+02   0.314E-01 0.770E-01 -.786E+01   0.672E-05 -.128E-04 -.162E-03
   -.104E+02 -.250E+02 0.496E+02   0.123E+02 0.301E+02 -.550E+02   -.182E+01 -.488E+01 0.538E+01   -.213E-04 -.145E-03 0.394E-03
   0.358E-01 0.793E+00 -.743E+02   -.271E-01 -.868E+00 0.822E+02   -.127E-01 0.692E-01 -.784E+01   0.263E-05 -.714E-05 -.153E-03
   0.145E+02 0.294E+02 -.587E+02   -.165E+02 -.340E+02 0.646E+02   0.207E+01 0.471E+01 -.589E+01   -.170E-04 -.809E-04 0.536E-03
 -----------------------------------------------------------------------------------------------
   -.204E+01 -.124E+02 -.123E+03   0.995E-13 -.234E-12 0.568E-13   0.204E+01 0.124E+02 0.123E+03   0.296E-02 -.399E-02 -.388E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84586      0.70607      0.42736        -0.002761      0.000632     -0.001073
      2.69386      0.61603      7.40635         0.020408      0.002947     -0.008526
      2.84445      0.68813     14.24380         0.008591     -0.003641      0.008091
      1.89616      7.54626      6.38705         0.005156     -0.005851     -0.006486
      2.04479      7.57034     13.26887         0.024360     -0.007204      0.004608
      1.89249      7.55949     20.20772         0.002591      0.000039     -0.003501
      7.57160      2.12704      0.44061        -0.001244     -0.001336     -0.000092
      7.69561      2.08527      7.41715        -0.009863      0.009062     -0.004554
      7.50074      2.12256     14.27062        -0.016226      0.009746      0.007044
     -2.65749      6.12986      6.35703        -0.013510      0.001598      0.000864
     -2.85386      6.22541     13.24262        -0.008900      0.003276     -0.001081
     -2.71140      6.14261     20.19500        -0.005223     -0.001283     -0.004889
      3.95411      5.46926      0.42209        -0.000250     -0.003510     -0.002885
      3.95475      5.40629      7.33034        -0.012328     -0.035985     -0.003714
      3.93593      5.39001     14.22482        -0.008701     -0.030689     -0.010092
      0.84231      2.93731      6.42916        -0.004008     -0.007717     -0.002451
      0.77698      2.71783     13.33617        -0.012896      0.007604      0.027937
      0.83867      2.89178     20.22077         0.001940      0.006302      0.001363
      1.94208      7.62658      3.89077        -0.008576     -0.008271     -0.006697
      1.92375      7.54988     10.77695         0.027287      0.007308      0.008066
      1.92865      7.59320     17.70623        -0.002761     -0.003637     -0.002446
      2.93128      0.74209      2.92981         0.001003     -0.004254     -0.000777
      3.00564      0.74232      9.88826         0.016500     -0.012987     -0.004324
      2.89699      0.69977     16.74593         0.007578     -0.013812      0.002467
     -2.71516      6.16488      3.85871         0.004967     -0.003651     -0.002487
     -2.71837      6.16642     10.75451        -0.022520      0.007179     -0.000860
     -2.73734      6.15114     17.69217         0.001463      0.001329     -0.003627
      7.47055      2.17015      2.94020        -0.002201      0.000161     -0.000130
      7.35093      2.20339      9.88763        -0.012574     -0.007422     -0.002690
      7.45904      2.15885     16.76885         0.000807      0.004675      0.001734
      0.83760      2.74461      3.92593        -0.007796     -0.004455     -0.002611
      0.75263      2.50206     10.88695        -0.002504     -0.080676      0.031571
      0.82065      2.81174     17.72193        -0.003535     -0.003478      0.003455
      3.97048      5.43091      2.92432        -0.003636      0.003113     -0.002672
      3.96486      5.44303      9.84052         0.003222     -0.018462     -0.003022
      3.95506      5.43196     16.73324        -0.006609      0.017183     -0.013549
     -0.82840      4.04038      1.69322        -0.003177     -0.000054      0.003852
     -0.83590      4.03995      8.68894        -0.000814     -0.007264      0.011204
     -0.85232      4.02112     15.50440         0.001727      0.011883      0.002148
      5.64247      4.26992      5.10500        -0.001812      0.001522     -0.003563
      5.65609      4.22194     12.00541         0.005573     -0.009327     -0.001022
      5.62701      4.25444     18.94200        -0.004046      0.001406     -0.001296
      1.72338      5.54650      1.68189        -0.001734     -0.003808      0.000724
      1.72250      5.56980      8.59579        -0.002030     -0.001899      0.004941
      1.71166      5.52197     15.48957        -0.014536     -0.005697     -0.008342
      3.07168      2.75053      5.15453        -0.008508     -0.004865     -0.003398
      3.03521      2.67803     12.06104        -0.012154     -0.044465      0.014119
      3.06961      2.75646     18.94515        -0.000401     -0.001959      0.004250
     -0.84739      7.01261      1.65949        -0.000224     -0.001049     -0.000434
     -0.84049      7.00313      8.58741         0.023082     -0.002003     -0.014073
     -0.86906      6.97974     15.46943         0.010469     -0.016585     -0.004560
      5.67499      1.31354      5.17488        -0.000296     -0.008698     -0.001130
      5.65333      1.25309     12.06161         0.015910     -0.003777      0.007421
      5.64468      1.28880     18.96152         0.000145     -0.001645      0.004832
      5.04106      1.05102      1.62009        -0.000834     -0.001212      0.000662
      4.98861      1.06326      8.42094         0.010509      0.003315     -0.005331
      5.02478      1.01897     15.44855         0.002854     -0.006957      0.008612
     -0.23892      7.28012      5.11342        -0.003786     -0.005562      0.006164
     -0.15587      7.18939     12.12033         0.019837     -0.004716     -0.004977
     -0.24383      7.25000     18.92730         0.000035     -0.002960      0.006202
      6.16351      3.85260      1.62468        -0.002409     -0.000753      0.002801
      6.16778      3.84492      8.45406        -0.004068      0.002409      0.000323
      6.13920      3.85460     15.46349        -0.002735      0.003038      0.016636
     -1.34692      4.43189      5.08098        -0.003372     -0.002591      0.009954
     -1.37391      4.53419     12.09489         0.000114      0.012739     -0.016880
     -1.36582      4.44385     18.93105        -0.001835      0.000002      0.002369
      3.16385      3.42226      1.65849         0.000280     -0.001504      0.005596
      3.10912      3.41313      8.62393        -0.018232     -0.016073      0.016861
      3.14391      3.39156     15.50442        -0.000991     -0.003001      0.022750
      1.62737      4.87060      5.05295        -0.005202     -0.004657      0.001972
      1.52781      4.70986     11.96713        -0.000359     -0.036869     -0.043777
      1.62749      4.87847     18.90966         0.001031      0.000609     -0.001213
      0.01411      0.01468      1.90549        -0.000725     -0.000855     -0.009152
      4.71416      8.16243      8.91369         0.008461      0.024676     -0.114177
      4.76807      8.27597     15.72832        -0.000047      0.000457      0.015940
      0.01270     -0.00148      5.37375        -0.004800     -0.006151      0.002248
      9.57222      0.05384     12.08892         0.044974      0.086508      0.020030
      0.00635      0.01060     19.16735        -0.000278      0.000667     -0.008759
      1.20505      2.08632      1.67123        -0.000084     -0.001662      0.004303
      1.12127      1.99615      8.57615         0.004879     -0.003149     -0.017656
      1.19906      2.05781     15.56581         0.004909     -0.010257      0.013058
      3.58143      6.21136      5.09153        -0.003447     -0.006958      0.001850
      3.50367      6.02910     12.04842         0.008109      0.000336     -0.015748
      3.58449      6.20927     18.95365         0.000961     -0.001068      0.001046
      7.17260      0.01644      1.65913        -0.000943     -0.001095      0.002194
      7.10978      0.01848      8.52833         0.001041     -0.006887     -0.015737
      7.16530      0.00385     15.52752         0.004608      0.002257      0.005314
      2.39368      0.01707      5.08919        -0.003789     -0.003599      0.003189
      2.64429     -0.01041     12.04006         0.005312      0.000808     -0.002477
      2.40036      0.00617     18.95891         0.000482     -0.001915      0.005259
     -3.57009      6.21466      1.64754        -0.001129     -0.001354      0.002757
     -3.49493      6.19440      8.48561        -0.039144     -0.006739     -0.007344
      5.96193      6.21477     15.50861        -0.003812      0.002312      0.000041
     -1.18575      2.06789      5.10678        -0.005174     -0.004905      0.004319
      8.02835      2.29007     12.06346        -0.048907      0.008656     -0.000731
     -1.19177      2.08289     18.96896        -0.000472      0.000485      0.006542
      0.03402      5.50229      6.82637        -0.002224     -0.007488      0.001880
      0.02055      5.46693     13.82943         0.004020     -0.016484     -0.009120
      0.01842      5.51952     20.68859         0.000288     -0.003893      0.004872
      4.74220      2.85671      6.79234        -0.007490      0.000575     -0.001292
      4.73965      2.77116     13.79032        -0.005991     -0.001824      0.011894
      4.77368      2.78312     20.66306        -0.001067      0.001213      0.005703
      4.80122      2.75775      3.38263        -0.000328     -0.005149      0.003312
      4.76179      2.72194     10.25457        -0.005537     -0.010193     -0.003001
      4.79098      2.74901     17.25441         0.002346     -0.007393      0.007781
      0.00007      5.56194      3.36298        -0.004185     -0.000205      0.004097
     -0.00282      5.58370     10.28049        -0.003868      0.008564     -0.009903
     -0.01090      5.52788     17.23484        -0.000451      0.000554      0.002703
      3.68773      0.27085      1.65824         0.000114     -0.002525      0.009014
      3.65954      0.25564      8.56291         0.014712     -0.000348     -0.012194
      3.67145      0.23984     15.48609         0.004501      0.010796      0.005083
      1.11932      8.05082      5.13738        -0.003728      0.002031     -0.000896
      1.18012      8.00241     12.05999         0.020373     -0.001857     -0.012412
      1.10956      8.03026     18.95522         0.001940     -0.003233      0.012159
      7.51477      3.06949      1.67452        -0.001353     -0.000037      0.011117
      7.51209      3.06723      8.60012        -0.006271     -0.002187     -0.006650
      7.48320      3.06277     15.51338        -0.023863     -0.006261      0.011160
     -2.69094      5.22616      5.09392        -0.009622     -0.007106      0.002284
     -2.75378      5.27787     12.02434        -0.007408      0.005497     -0.018382
     -2.71802      5.22680     18.94399        -0.001911      0.002948      0.008524
      3.16776      4.98466      1.67270        -0.002389     -0.001169      0.009790
      3.15297      4.97566      8.58910        -0.004047     -0.011783      0.006720
      3.15332      4.95312     15.50110         0.015982     -0.013735     -0.002279
      1.62380      3.30962      5.13674         0.001166     -0.007614     -0.000032
      1.55672      3.14759     12.06523        -0.001943     -0.038491     -0.014361
      1.62474      3.31691     18.95451        -0.002294     -0.001443      0.013533
     -4.77813      8.23641      6.35147        -0.010048     -0.009928      0.010069
      0.17063      0.46370     12.97207        -0.005700      0.039168     -0.068043
      0.00797      0.00678     20.14623        -0.000787     -0.002575      0.007113
      0.01026      0.00475      2.88358        -0.002574     -0.003029      0.008094
      0.27084      0.73424     11.40030         0.057927      0.187358      0.001390
      4.77000      8.26808     16.70788        -0.004001     -0.006398      0.017410
      4.45514      7.57263      9.65138         0.069468      0.182270      0.040200
 -----------------------------------------------------------------------------------
    total drift:                                0.003204     -0.001439     -0.001661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.51760938 eV

  energy  without entropy=     -941.51760938  energy(sigma->0) =     -941.51760938
 
 d Force = 0.5183855E-02[ 0.504E-02, 0.533E-02]  d Energy = 0.5197425E-02-0.136E-04
 d Force =-0.2487219E+00[-0.251E+00,-0.246E+00]  d Ewald  =-0.2487207E+00-0.118E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80277     -4.54091     -0.33877
     -4.54091    -51.42284     -0.90277
     -0.33877     -0.90277    -49.18771
  FORCES: max atom, RMS     0.199158    0.033661
  FORCE total and by dimension    0.388196    0.187358
  Stress total and by dimension   86.536399   51.422836
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.727E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3036
 eigenvalue spectrum of G is  0.5661  0.0412


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61459.93 KBytes
  max/ min on nodes  :       5755.94       4785.33

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.15: real time   10.20


----------------------------------------- Iteration   54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4312079E-02  (-0.4381470E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8761123 magnetization 

 Broyden mixing:
  rms(total) = 0.15762E-01    rms(broyden)= 0.15663E-01
  rms(prec ) = 0.16053E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.73712469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85085193
  PAW double counting   =    101757.19830124  -101753.52449809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.88913396
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52192159 eV

  energy without entropy =     -941.52192159  energy(sigma->0) =     -941.52192159


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9599604E-03  (-0.1118505E-02)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8761374 magnetization 

 Broyden mixing:
  rms(total) = 0.73664E-02    rms(broyden)= 0.73449E-02
  rms(prec ) = 0.76789E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9772
  0.9772

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.75054560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85161014
  PAW double counting   =    101757.71192391  -101754.03699902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87855297
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52288155 eV

  energy without entropy =     -941.52288155  energy(sigma->0) =     -941.52288155


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5072
 total energy-change (2. order) : 0.9126046E-04  (-0.3104470E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8761005 magnetization 

 Broyden mixing:
  rms(total) = 0.44886E-02    rms(broyden)= 0.44861E-02
  rms(prec ) = 0.46881E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6368
  1.0134  2.2602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.76341867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85234563
  PAW double counting   =    101757.72588997  -101754.05011371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86717549
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52279029 eV

  energy without entropy =     -941.52279029  energy(sigma->0) =     -941.52279029


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.1218305E-04  (-0.2581437E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8760327 magnetization 

 Broyden mixing:
  rms(total) = 0.13971E-02    rms(broyden)= 0.13952E-02
  rms(prec ) = 0.14866E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3829
  2.2174  0.9657  0.9657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.77839149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85314244
  PAW double counting   =    101757.67590038  -101753.99898883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85412260
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52277811 eV

  energy without entropy =     -941.52277811  energy(sigma->0) =     -941.52277811


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5210
 total energy-change (2. order) : 0.7543902E-05  (-0.1638878E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8760207 magnetization 

 Broyden mixing:
  rms(total) = 0.56875E-03    rms(broyden)= 0.56845E-03
  rms(prec ) = 0.60041E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3874
  2.3329  1.1336  1.1336  0.9496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.77682849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85304584
  PAW double counting   =    101757.64259331  -101753.96564562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85561760
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52277056 eV

  energy without entropy =     -941.52277056  energy(sigma->0) =     -941.52277056


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   54(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  3983
 total energy-change (2. order) :-0.7073686E-07  (-0.5955492E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8760207 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.48871849
  -Hartree energ DENC   =    -17302.77609884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85300760
  PAW double counting   =    101757.59944954  -101753.92237466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85643624
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52277063 eV

  energy without entropy =     -941.52277063  energy(sigma->0) =     -941.52277063


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2414       2 -71.5733       3 -71.5852       4 -71.3417       5 -71.8277
       6 -71.2527       7 -71.2286       8 -71.5511       9 -71.6437      10 -71.3620
      11 -71.7322      12 -71.2538      13 -71.2433      14 -71.5038      15 -71.6309
      16 -71.3159      17 -71.8148      18 -71.2517      19 -71.2953      20 -71.8252
      21 -71.3337      22 -71.2177      23 -71.6201      24 -71.4632      25 -71.3252
      26 -71.7560      27 -71.3248      28 -71.2074      29 -71.6782      30 -71.4819
      31 -71.2867      32 -72.0013      33 -71.3513      34 -71.2162      35 -71.6423
      36 -71.4760      37 -71.4486      38 -71.8082      39 -71.7734      40 -71.5729
      41 -72.0690      42 -71.5287      43 -71.4523      44 -71.7291      45 -71.7922
      46 -71.5770      47 -72.0184      48 -71.5345      49 -71.4588      50 -71.8078
      51 -71.7516      52 -71.5402      53 -72.1348      54 -71.5278      55 -71.4369
      56 -71.7994      57 -71.7236      58 -71.5164      59 -72.1759      60 -71.5008
      61 -71.4253      62 -71.7897      63 -71.7361      64 -71.5307      65 -72.0889
      66 -71.4998      67 -71.4351      68 -71.7180      69 -71.7524      70 -71.5298
      71 -72.1296      72 -71.5052      73 -70.9064      74 -71.2136      75 -71.1789
      76 -71.0103      77 -74.3959      78 -70.9698      79 -44.3185      80 -44.8537
      81 -44.5057      82 -44.4239      83 -45.2261      84 -44.3947      85 -44.3141
      86 -44.5991      87 -44.5719      88 -44.4288      89 -45.0042      90 -44.3763
      91 -44.3086      92 -44.6721      93 -44.5882      94 -44.4248      95 -45.1079
      96 -44.3723      97 -44.8715      98 -45.0350      99 -44.6488     100 -44.6890
     101 -45.0355     102 -44.5752     103 -44.6942     104 -45.1298     105 -44.8001
     106 -44.5811     107 -44.9977     108 -44.7283     109 -86.2728     110 -86.6299
     111 -86.5645     112 -86.3600     113 -86.9102     114 -86.3392     115 -86.2655
     116 -86.6376     117 -86.5873     118 -86.3781     119 -86.8381     120 -86.3375
     121 -86.2723     122 -86.5902     123 -86.5931     124 -86.3666     125 -86.9376
     126 -86.3447     127 -35.7244     128 -38.0463     129 -35.6791     130 -35.6334
     131 -37.6325     132 -35.8701     133 -36.0317
 
 
 
 E-fermi :   2.2795     XC(G=0): -10.0041     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3454      2.00000
      2     -36.2561      2.00000
      3     -36.2369      2.00000
      4     -36.1592      2.00000
      5     -36.1529      2.00000
      6     -36.1487      2.00000
      7     -36.1206      2.00000
      8     -35.9772      2.00000
      9     -35.9625      2.00000
     10     -35.9128      2.00000
     11     -35.8470      2.00000
     12     -35.8209      2.00000
     13     -35.8000      2.00000
     14     -35.7983      2.00000
     15     -35.7606      2.00000
     16     -35.7296      2.00000
     17     -35.7128      2.00000
     18     -35.7002      2.00000
     19     -35.6989      2.00000
     20     -35.6937      2.00000
     21     -35.6397      2.00000
     22     -35.5521      2.00000
     23     -35.5481      2.00000
     24     -35.5465      2.00000
     25     -35.5187      2.00000
     26     -35.5015      2.00000
     27     -35.4975      2.00000
     28     -35.4421      2.00000
     29     -35.4380      2.00000
     30     -35.4333      2.00000
     31     -19.1369      2.00000
     32     -18.6475      2.00000
     33     -18.5655      2.00000
     34     -18.4942      2.00000
     35     -18.3595      2.00000
     36     -18.3339      2.00000
     37     -18.3165      2.00000
     38     -18.2759      2.00000
     39     -18.2340      2.00000
     40     -18.2153      2.00000
     41     -18.1018      2.00000
     42     -18.0747      2.00000
     43     -18.0475      2.00000
     44     -18.0355      2.00000
     45     -18.0148      2.00000
     46     -18.0121      2.00000
     47     -17.9667      2.00000
     48     -17.8879      2.00000
     49     -17.8827      2.00000
     50     -17.6841      2.00000
     51     -17.5954      2.00000
     52     -17.5356      2.00000
     53     -17.5080      2.00000
     54     -17.5002      2.00000
     55     -17.4416      2.00000
     56     -17.4258      2.00000
     57     -17.3904      2.00000
     58     -17.3664      2.00000
     59     -17.3599      2.00000
     60     -17.3497      2.00000
     61     -17.3057      2.00000
     62     -17.2982      2.00000
     63     -17.2867      2.00000
     64     -17.2707      2.00000
     65     -17.2498      2.00000
     66     -17.2219      2.00000
     67     -17.1992      2.00000
     68     -17.1981      2.00000
     69     -17.1909      2.00000
     70     -17.1652      2.00000
     71     -17.1539      2.00000
     72     -17.1399      2.00000
     73     -17.1148      2.00000
     74     -17.1136      2.00000
     75     -17.0798      2.00000
     76     -17.0711      2.00000
     77     -17.0656      2.00000
     78     -17.0582      2.00000
     79     -17.0495      2.00000
     80     -17.0471      2.00000
     81     -17.0299      2.00000
     82     -17.0242      2.00000
     83     -17.0169      2.00000
     84     -16.9981      2.00000
     85     -16.9818      2.00000
     86     -16.9691      2.00000
     87     -16.9649      2.00000
     88     -16.9467      2.00000
     89     -16.9444      2.00000
     90     -16.9416      2.00000
     91     -16.9321      2.00000
     92     -16.9134      2.00000
     93     -16.9065      2.00000
     94     -16.8955      2.00000
     95     -16.8777      2.00000
     96     -16.8658      2.00000
     97     -16.8654      2.00000
     98     -16.8546      2.00000
     99     -16.8510      2.00000
    100     -16.8417      2.00000
    101     -16.8295      2.00000
    102     -16.8228      2.00000
    103     -16.8165      2.00000
    104     -16.8002      2.00000
    105     -16.7866      2.00000
    106     -16.7774      2.00000
    107     -16.7663      2.00000
    108     -16.7637      2.00000
    109     -16.7581      2.00000
    110     -16.7506      2.00000
    111     -16.7339      2.00000
    112     -16.7203      2.00000
    113     -16.6992      2.00000
    114     -16.6944      2.00000
    115     -16.6915      2.00000
    116     -16.6817      2.00000
    117     -16.6768      2.00000
    118     -16.6741      2.00000
    119     -16.6615      2.00000
    120     -16.6593      2.00000
    121     -16.6398      2.00000
    122     -16.6289      2.00000
    123     -16.6023      2.00000
    124     -16.5992      2.00000
    125     -16.5819      2.00000
    126     -16.5760      2.00000
    127     -16.5642      2.00000
    128     -16.5616      2.00000
    129     -16.5494      2.00000
    130     -16.5444      2.00000
    131     -16.5403      2.00000
    132     -16.4761      2.00000
    133     -16.4699      2.00000
    134     -16.4506      2.00000
    135     -16.4312      2.00000
    136     -16.4285      2.00000
    137     -16.4043      2.00000
    138     -16.3517      2.00000
    139     -16.3459      2.00000
    140     -15.7623      2.00000
    141     -15.6947      2.00000
    142     -15.6837      2.00000
    143     -15.6630      2.00000
    144     -15.5695      2.00000
    145     -15.5099      2.00000
    146     -15.4755      2.00000
    147     -15.4511      2.00000
    148     -15.4174      2.00000
    149     -15.4023      2.00000
    150     -15.3874      2.00000
    151     -15.3655      2.00000
    152     -15.3639      2.00000
    153     -15.3565      2.00000
    154     -15.3457      2.00000
    155     -15.3102      2.00000
    156     -15.2889      2.00000
    157     -15.2778      2.00000
    158     -15.2441      2.00000
    159     -15.2332      2.00000
    160     -15.2026      2.00000
    161     -15.1986      2.00000
    162     -15.1883      2.00000
    163     -15.1804      2.00000
    164     -15.1770      2.00000
    165     -15.1680      2.00000
    166     -15.1564      2.00000
    167     -15.1464      2.00000
    168     -15.1334      2.00000
    169     -15.1259      2.00000
    170     -15.0968      2.00000
    171     -15.0911      2.00000
    172     -15.0693      2.00000
    173     -15.0606      2.00000
    174     -15.0587      2.00000
    175     -15.0214      2.00000
    176     -14.9867      2.00000
    177     -14.9718      2.00000
    178     -14.9688      2.00000
    179     -14.9560      2.00000
    180     -14.9511      2.00000
    181     -14.9397      2.00000
    182     -14.9331      2.00000
    183     -14.9321      2.00000
    184     -14.9302      2.00000
    185     -14.8946      2.00000
    186     -14.8562      2.00000
    187     -14.8536      2.00000
    188     -14.8399      2.00000
    189     -14.8353      2.00000
    190     -14.8282      2.00000
    191     -14.7792      2.00000
    192     -14.7635      2.00000
    193     -14.7593      2.00000
    194     -14.7453      2.00000
    195     -14.7267      2.00000
    196     -14.5756      2.00000
    197     -14.5371      2.00000
    198     -14.4547      2.00000
    199      -6.8390      2.00000
    200      -5.5184      2.00000
    201      -5.2756      2.00000
    202      -5.2087      2.00000
    203      -5.1637      2.00000
    204      -5.1144      2.00000
    205      -4.9889      2.00000
    206      -4.9564      2.00000
    207      -4.9428      2.00000
    208      -4.9250      2.00000
    209      -4.9122      2.00000
    210      -4.8160      2.00000
    211      -4.7382      2.00000
    212      -4.7315      2.00000
    213      -4.6795      2.00000
    214      -4.6697      2.00000
    215      -4.6459      2.00000
    216      -4.5924      2.00000
    217      -4.5886      2.00000
    218      -3.6523      2.00000
    219      -3.3492      2.00000
    220      -3.3203      2.00000
    221      -3.2316      2.00000
    222      -3.1635      2.00000
    223      -3.0878      2.00000
    224      -3.0826      2.00000
    225      -3.0667      2.00000
    226      -3.0636      2.00000
    227      -3.0328      2.00000
    228      -3.0046      2.00000
    229      -2.9524      2.00000
    230      -2.9359      2.00000
    231      -2.9104      2.00000
    232      -2.8914      2.00000
    233      -2.8576      2.00000
    234      -2.8499      2.00000
    235      -2.8369      2.00000
    236      -2.8345      2.00000
    237      -2.8189      2.00000
    238      -2.8088      2.00000
    239      -2.7905      2.00000
    240      -2.7821      2.00000
    241      -2.7597      2.00000
    242      -2.7494      2.00000
    243      -2.7285      2.00000
    244      -2.7170      2.00000
    245      -2.6684      2.00000
    246      -2.6627      2.00000
    247      -2.6553      2.00000
    248      -2.6340      2.00000
    249      -2.6283      2.00000
    250      -2.6128      2.00000
    251      -2.6031      2.00000
    252      -2.5701      2.00000
    253      -2.5592      2.00000
    254      -2.5326      2.00000
    255      -2.5296      2.00000
    256      -2.5214      2.00000
    257      -2.4741      2.00000
    258      -2.4620      2.00000
    259      -2.4494      2.00000
    260      -2.4421      2.00000
    261      -2.3689      2.00000
    262      -2.3579      2.00000
    263      -2.3518      2.00000
    264      -2.3480      2.00000
    265      -2.3336      2.00000
    266      -2.3110      2.00000
    267      -2.2953      2.00000
    268      -2.2858      2.00000
    269      -2.2822      2.00000
    270      -2.2055      2.00000
    271      -2.1974      2.00000
    272      -2.1916      2.00000
    273      -2.1680      2.00000
    274      -2.1666      2.00000
    275      -2.1171      2.00000
    276      -1.9658      2.00000
    277      -1.6825      2.00000
    278      -1.6529      2.00000
    279      -1.3421      2.00000
    280      -1.2668      2.00000
    281      -1.1076      2.00000
    282      -1.0860      2.00000
    283      -1.0364      2.00000
    284      -1.0069      2.00000
    285      -0.9290      2.00000
    286      -0.9001      2.00000
    287      -0.8786      2.00000
    288      -0.8548      2.00000
    289      -0.8400      2.00000
    290      -0.8182      2.00000
    291      -0.7587      2.00000
    292      -0.7568      2.00000
    293      -0.7285      2.00000
    294      -0.7029      2.00000
    295      -0.6852      2.00000
    296      -0.6674      2.00000
    297      -0.6381      2.00000
    298      -0.6225      2.00000
    299      -0.6039      2.00000
    300      -0.5910      2.00000
    301      -0.5855      2.00000
    302      -0.5721      2.00000
    303      -0.5357      2.00000
    304      -0.5251      2.00000
    305      -0.5181      2.00000
    306      -0.5099      2.00000
    307      -0.4510      2.00000
    308      -0.4358      2.00000
    309      -0.4196      2.00000
    310      -0.4112      2.00000
    311      -0.4105      2.00000
    312      -0.3990      2.00000
    313      -0.3978      2.00000
    314      -0.3783      2.00000
    315      -0.3644      2.00000
    316      -0.3529      2.00000
    317      -0.3070      2.00000
    318      -0.2920      2.00000
    319      -0.2813      2.00000
    320      -0.2755      2.00000
    321      -0.2501      2.00000
    322      -0.2418      2.00000
    323      -0.2362      2.00000
    324      -0.2323      2.00000
    325      -0.1796      2.00000
    326      -0.1768      2.00000
    327      -0.1504      2.00000
    328      -0.1272      2.00000
    329      -0.1099      2.00000
    330      -0.1000      2.00000
    331      -0.0963      2.00000
    332      -0.0861      2.00000
    333      -0.0711      2.00000
    334      -0.0668      2.00000
    335      -0.0368      2.00000
    336       0.0008      2.00000
    337       0.0050      2.00000
    338       0.0205      2.00000
    339       0.0852      2.00000
    340       0.1065      2.00000
    341       0.1177      2.00000
    342       0.1256      2.00000
    343       0.1413      2.00000
    344       0.1576      2.00000
    345       0.1908      2.00000
    346       0.2087      2.00000
    347       0.2203      2.00000
    348       0.2349      2.00000
    349       0.2572      2.00000
    350       0.2631      2.00000
    351       0.2792      2.00000
    352       0.2879      2.00000
    353       0.3028      2.00000
    354       0.3169      2.00000
    355       0.3709      2.00000
    356       0.3716      2.00000
    357       0.4014      2.00000
    358       0.4046      2.00000
    359       0.4210      2.00000
    360       0.4316      2.00000
    361       0.4435      2.00000
    362       0.4490      2.00000
    363       0.5207      2.00000
    364       0.5228      2.00000
    365       0.5676      2.00000
    366       0.6467      2.00000
    367       0.6496      2.00000
    368       0.7638      2.00000
    369       0.7773      2.00000
    370       0.8506      2.00000
    371       0.8894      2.00000
    372       0.8959      2.00000
    373       0.9334      2.00000
    374       0.9666      2.00000
    375       0.9904      2.00000
    376       1.0103      2.00000
    377       1.0356      2.00000
    378       1.0413      2.00000
    379       1.0569      2.00000
    380       1.0874      2.00000
    381       1.1046      2.00000
    382       1.1215      2.00000
    383       1.1336      2.00000
    384       1.1539      2.00000
    385       1.1629      2.00000
    386       1.1665      2.00000
    387       1.2057      2.00000
    388       1.2215      2.00000
    389       1.2383      2.00000
    390       1.2467      2.00000
    391       1.2541      2.00000
    392       1.2706      2.00000
    393       1.2846      2.00000
    394       1.2888      2.00000
    395       1.3290      2.00000
    396       1.3472      2.00000
    397       1.3689      2.00000
    398       1.3956      2.00000
    399       1.4251      2.00000
    400       1.4368      2.00000
    401       1.4423      2.00000
    402       1.4588      2.00000
    403       1.4680      2.00000
    404       1.4726      2.00000
    405       1.4784      2.00000
    406       1.4974      2.00000
    407       1.5059      2.00000
    408       1.5395      2.00000
    409       1.5597      2.00000
    410       1.5678      2.00000
    411       1.5742      2.00000
    412       1.5869      2.00000
    413       1.5990      2.00000
    414       1.6040      2.00000
    415       1.6479      2.00000
    416       1.6510      2.00000
    417       1.6608      2.00000
    418       1.6885      2.00000
    419       1.7107      2.00000
    420       1.7400      2.00000
    421       1.7516      2.00000
    422       1.7790      2.00000
    423       1.7987      2.00000
    424       1.8184      2.00000
    425       1.8274      2.00000
    426       1.8783      2.00000
    427       1.9101      2.00000
    428       1.9130      2.00000
    429       1.9215      2.00000
    430       1.9884      2.00000
    431       1.9909      2.00000
    432       2.0068      2.00000
    433       6.8101      0.00000
    434       7.5898      0.00000
    435       7.7322      0.00000
    436       8.0691      0.00000
    437       8.1387      0.00000
    438       8.1762      0.00000
    439       8.2111      0.00000
    440       8.4184      0.00000
    441       8.4681      0.00000
    442       8.4805      0.00000
    443       8.5404      0.00000
    444       8.5454      0.00000
    445       8.5485      0.00000
    446       8.5723      0.00000
    447       8.5911      0.00000
    448       8.6137      0.00000
    449       8.6543      0.00000
    450       8.6773      0.00000
    451       8.7120      0.00000
    452       8.7398      0.00000
    453       8.7565      0.00000
    454       8.7680      0.00000
    455       8.8378      0.00000
    456       8.8495      0.00000
    457       8.8617      0.00000
    458       8.8937      0.00000
    459       8.9165      0.00000
    460       8.9344      0.00000
    461       8.9388      0.00000
    462       8.9507      0.00000
    463       8.9514      0.00000
    464       8.9718      0.00000
    465       8.9907      0.00000
    466       9.0068      0.00000
    467       9.0292      0.00000
    468       9.0622      0.00000
    469       9.0964      0.00000
    470       9.1370      0.00000
    471       9.1503      0.00000
    472       9.1567      0.00000
    473       9.1732      0.00000
    474       9.2005      0.00000
    475       9.2145      0.00000
    476       9.2279      0.00000
    477       9.2563      0.00000
    478       9.2730      0.00000
    479       9.2811      0.00000
    480       9.2894      0.00000
    481       9.3026      0.00000
    482       9.3116      0.00000
    483       9.3249      0.00000
    484       9.3362      0.00000
    485       9.3638      0.00000
    486       9.3760      0.00000
    487       9.4027      0.00000
    488       9.4397      0.00000
    489       9.4407      0.00000
    490       9.4500      0.00000
    491       9.4606      0.00000
    492       9.4774      0.00000
    493       9.4907      0.00000
    494       9.4960      0.00000
    495       9.5117      0.00000
    496       9.5211      0.00000
    497       9.5293      0.00000
    498       9.5474      0.00000
    499       9.5850      0.00000
    500       9.5942      0.00000
    501       9.5985      0.00000
    502       9.6263      0.00000
    503       9.6320      0.00000
    504       9.6461      0.00000
    505       9.6596      0.00000
    506       9.6698      0.00000
    507       9.6781      0.00000
    508       9.6993      0.00000
    509       9.7062      0.00000
    510       9.7328      0.00000
    511       9.7443      0.00000
    512       9.7546      0.00000
    513       9.7661      0.00000
    514       9.7688      0.00000
    515       9.7958      0.00000
    516       9.8042      0.00000
    517       9.8146      0.00000
    518       9.8355      0.00000
    519       9.8487      0.00000
    520       9.8566      0.00000
    521       9.8766      0.00000
    522       9.8924      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3454      2.00000
      2     -36.2561      2.00000
      3     -36.2369      2.00000
      4     -36.1592      2.00000
      5     -36.1529      2.00000
      6     -36.1487      2.00000
      7     -36.1206      2.00000
      8     -35.9772      2.00000
      9     -35.9625      2.00000
     10     -35.9128      2.00000
     11     -35.8470      2.00000
     12     -35.8209      2.00000
     13     -35.8000      2.00000
     14     -35.7983      2.00000
     15     -35.7606      2.00000
     16     -35.7296      2.00000
     17     -35.7128      2.00000
     18     -35.7002      2.00000
     19     -35.6989      2.00000
     20     -35.6937      2.00000
     21     -35.6397      2.00000
     22     -35.5521      2.00000
     23     -35.5481      2.00000
     24     -35.5465      2.00000
     25     -35.5188      2.00000
     26     -35.5016      2.00000
     27     -35.4975      2.00000
     28     -35.4421      2.00000
     29     -35.4380      2.00000
     30     -35.4333      2.00000
     31     -19.1487      2.00000
     32     -18.6746      2.00000
     33     -18.5283      2.00000
     34     -18.4580      2.00000
     35     -18.3856      2.00000
     36     -18.3367      2.00000
     37     -18.3175      2.00000
     38     -18.2694      2.00000
     39     -18.2309      2.00000
     40     -18.1928      2.00000
     41     -18.1178      2.00000
     42     -18.0966      2.00000
     43     -18.0574      2.00000
     44     -18.0361      2.00000
     45     -18.0092      2.00000
     46     -17.9976      2.00000
     47     -17.9753      2.00000
     48     -17.9079      2.00000
     49     -17.8557      2.00000
     50     -17.6388      2.00000
     51     -17.6319      2.00000
     52     -17.5329      2.00000
     53     -17.4937      2.00000
     54     -17.4856      2.00000
     55     -17.4602      2.00000
     56     -17.4433      2.00000
     57     -17.3901      2.00000
     58     -17.3720      2.00000
     59     -17.3342      2.00000
     60     -17.3276      2.00000
     61     -17.3247      2.00000
     62     -17.3001      2.00000
     63     -17.2846      2.00000
     64     -17.2526      2.00000
     65     -17.2347      2.00000
     66     -17.2217      2.00000
     67     -17.2062      2.00000
     68     -17.1929      2.00000
     69     -17.1871      2.00000
     70     -17.1724      2.00000
     71     -17.1619      2.00000
     72     -17.1536      2.00000
     73     -17.1264      2.00000
     74     -17.1026      2.00000
     75     -17.0941      2.00000
     76     -17.0842      2.00000
     77     -17.0717      2.00000
     78     -17.0576      2.00000
     79     -17.0572      2.00000
     80     -17.0404      2.00000
     81     -17.0300      2.00000
     82     -17.0182      2.00000
     83     -17.0157      2.00000
     84     -17.0010      2.00000
     85     -16.9836      2.00000
     86     -16.9775      2.00000
     87     -16.9728      2.00000
     88     -16.9565      2.00000
     89     -16.9493      2.00000
     90     -16.9366      2.00000
     91     -16.9302      2.00000
     92     -16.9184      2.00000
     93     -16.9098      2.00000
     94     -16.8903      2.00000
     95     -16.8872      2.00000
     96     -16.8745      2.00000
     97     -16.8658      2.00000
     98     -16.8547      2.00000
     99     -16.8495      2.00000
    100     -16.8414      2.00000
    101     -16.8221      2.00000
    102     -16.8137      2.00000
    103     -16.8110      2.00000
    104     -16.7970      2.00000
    105     -16.7830      2.00000
    106     -16.7770      2.00000
    107     -16.7671      2.00000
    108     -16.7638      2.00000
    109     -16.7507      2.00000
    110     -16.7423      2.00000
    111     -16.7366      2.00000
    112     -16.7204      2.00000
    113     -16.7157      2.00000
    114     -16.7059      2.00000
    115     -16.6990      2.00000
    116     -16.6958      2.00000
    117     -16.6839      2.00000
    118     -16.6755      2.00000
    119     -16.6590      2.00000
    120     -16.6372      2.00000
    121     -16.6277      2.00000
    122     -16.6202      2.00000
    123     -16.6035      2.00000
    124     -16.5880      2.00000
    125     -16.5860      2.00000
    126     -16.5803      2.00000
    127     -16.5744      2.00000
    128     -16.5587      2.00000
    129     -16.5493      2.00000
    130     -16.5444      2.00000
    131     -16.5344      2.00000
    132     -16.4936      2.00000
    133     -16.4721      2.00000
    134     -16.4444      2.00000
    135     -16.4348      2.00000
    136     -16.4097      2.00000
    137     -16.3974      2.00000
    138     -16.3678      2.00000
    139     -16.3440      2.00000
    140     -15.7690      2.00000
    141     -15.7074      2.00000
    142     -15.6749      2.00000
    143     -15.6301      2.00000
    144     -15.5553      2.00000
    145     -15.5040      2.00000
    146     -15.4849      2.00000
    147     -15.4608      2.00000
    148     -15.4450      2.00000
    149     -15.4090      2.00000
    150     -15.3782      2.00000
    151     -15.3737      2.00000
    152     -15.3610      2.00000
    153     -15.3488      2.00000
    154     -15.3324      2.00000
    155     -15.3063      2.00000
    156     -15.2940      2.00000
    157     -15.2853      2.00000
    158     -15.2453      2.00000
    159     -15.2264      2.00000
    160     -15.2160      2.00000
    161     -15.2098      2.00000
    162     -15.1984      2.00000
    163     -15.1889      2.00000
    164     -15.1793      2.00000
    165     -15.1753      2.00000
    166     -15.1679      2.00000
    167     -15.1489      2.00000
    168     -15.1390      2.00000
    169     -15.1177      2.00000
    170     -15.0956      2.00000
    171     -15.0759      2.00000
    172     -15.0723      2.00000
    173     -15.0533      2.00000
    174     -15.0432      2.00000
    175     -15.0344      2.00000
    176     -15.0142      2.00000
    177     -15.0038      2.00000
    178     -14.9847      2.00000
    179     -14.9771      2.00000
    180     -14.9569      2.00000
    181     -14.9311      2.00000
    182     -14.9193      2.00000
    183     -14.9141      2.00000
    184     -14.8961      2.00000
    185     -14.8848      2.00000
    186     -14.8679      2.00000
    187     -14.8547      2.00000
    188     -14.8447      2.00000
    189     -14.8252      2.00000
    190     -14.7968      2.00000
    191     -14.7753      2.00000
    192     -14.7726      2.00000
    193     -14.7558      2.00000
    194     -14.7305      2.00000
    195     -14.7146      2.00000
    196     -14.5639      2.00000
    197     -14.5262      2.00000
    198     -14.4583      2.00000
    199      -6.8398      2.00000
    200      -5.4385      2.00000
    201      -5.3207      2.00000
    202      -5.2280      2.00000
    203      -5.0953      2.00000
    204      -5.0729      2.00000
    205      -5.0025      2.00000
    206      -4.9773      2.00000
    207      -4.9588      2.00000
    208      -4.9304      2.00000
    209      -4.8823      2.00000
    210      -4.8017      2.00000
    211      -4.7929      2.00000
    212      -4.7492      2.00000
    213      -4.7020      2.00000
    214      -4.6782      2.00000
    215      -4.6618      2.00000
    216      -4.6040      2.00000
    217      -4.5369      2.00000
    218      -3.7803      2.00000
    219      -3.4359      2.00000
    220      -3.3948      2.00000
    221      -3.2723      2.00000
    222      -3.1963      2.00000
    223      -3.1412      2.00000
    224      -3.1122      2.00000
    225      -3.0992      2.00000
    226      -3.0808      2.00000
    227      -3.0528      2.00000
    228      -3.0151      2.00000
    229      -2.9830      2.00000
    230      -2.9644      2.00000
    231      -2.9573      2.00000
    232      -2.9357      2.00000
    233      -2.9308      2.00000
    234      -2.9051      2.00000
    235      -2.8614      2.00000
    236      -2.8162      2.00000
    237      -2.7898      2.00000
    238      -2.7803      2.00000
    239      -2.7738      2.00000
    240      -2.7589      2.00000
    241      -2.7351      2.00000
    242      -2.7281      2.00000
    243      -2.7216      2.00000
    244      -2.7017      2.00000
    245      -2.6859      2.00000
    246      -2.6711      2.00000
    247      -2.6567      2.00000
    248      -2.6330      2.00000
    249      -2.6272      2.00000
    250      -2.5911      2.00000
    251      -2.5890      2.00000
    252      -2.5762      2.00000
    253      -2.5653      2.00000
    254      -2.5382      2.00000
    255      -2.5143      2.00000
    256      -2.4928      2.00000
    257      -2.4816      2.00000
    258      -2.4481      2.00000
    259      -2.4447      2.00000
    260      -2.4012      2.00000
    261      -2.3828      2.00000
    262      -2.3716      2.00000
    263      -2.3425      2.00000
    264      -2.3356      2.00000
    265      -2.2843      2.00000
    266      -2.2690      2.00000
    267      -2.2457      2.00000
    268      -2.2194      2.00000
    269      -2.1989      2.00000
    270      -2.1931      2.00000
    271      -2.1747      2.00000
    272      -2.1450      2.00000
    273      -2.1192      2.00000
    274      -2.0868      2.00000
    275      -2.0430      2.00000
    276      -1.9629      2.00000
    277      -1.6988      2.00000
    278      -1.6469      2.00000
    279      -1.2039      2.00000
    280      -1.1308      2.00000
    281      -1.0844      2.00000
    282      -1.0683      2.00000
    283      -0.9857      2.00000
    284      -0.9815      2.00000
    285      -0.9547      2.00000
    286      -0.8607      2.00000
    287      -0.8448      2.00000
    288      -0.8314      2.00000
    289      -0.7953      2.00000
    290      -0.7792      2.00000
    291      -0.7557      2.00000
    292      -0.7376      2.00000
    293      -0.7246      2.00000
    294      -0.7077      2.00000
    295      -0.6924      2.00000
    296      -0.6747      2.00000
    297      -0.6574      2.00000
    298      -0.6425      2.00000
    299      -0.6136      2.00000
    300      -0.6087      2.00000
    301      -0.5954      2.00000
    302      -0.5627      2.00000
    303      -0.5509      2.00000
    304      -0.5418      2.00000
    305      -0.5117      2.00000
    306      -0.4909      2.00000
    307      -0.4680      2.00000
    308      -0.4614      2.00000
    309      -0.4410      2.00000
    310      -0.4252      2.00000
    311      -0.3956      2.00000
    312      -0.3724      2.00000
    313      -0.3644      2.00000
    314      -0.3603      2.00000
    315      -0.3456      2.00000
    316      -0.3331      2.00000
    317      -0.3045      2.00000
    318      -0.2998      2.00000
    319      -0.2903      2.00000
    320      -0.2838      2.00000
    321      -0.2599      2.00000
    322      -0.2357      2.00000
    323      -0.2265      2.00000
    324      -0.2232      2.00000
    325      -0.2153      2.00000
    326      -0.1979      2.00000
    327      -0.1763      2.00000
    328      -0.1561      2.00000
    329      -0.1490      2.00000
    330      -0.1308      2.00000
    331      -0.1185      2.00000
    332      -0.1123      2.00000
    333      -0.0743      2.00000
    334      -0.0639      2.00000
    335      -0.0475      2.00000
    336      -0.0095      2.00000
    337       0.0108      2.00000
    338       0.0146      2.00000
    339       0.0397      2.00000
    340       0.0449      2.00000
    341       0.0644      2.00000
    342       0.0863      2.00000
    343       0.0948      2.00000
    344       0.1187      2.00000
    345       0.1551      2.00000
    346       0.1725      2.00000
    347       0.2008      2.00000
    348       0.2192      2.00000
    349       0.2335      2.00000
    350       0.2403      2.00000
    351       0.2577      2.00000
    352       0.2808      2.00000
    353       0.3047      2.00000
    354       0.3342      2.00000
    355       0.3460      2.00000
    356       0.3766      2.00000
    357       0.4138      2.00000
    358       0.4248      2.00000
    359       0.4607      2.00000
    360       0.4742      2.00000
    361       0.4883      2.00000
    362       0.5302      2.00000
    363       0.5500      2.00000
    364       0.5628      2.00000
    365       0.6487      2.00000
    366       0.6798      2.00000
    367       0.6976      2.00000
    368       0.7175      2.00000
    369       0.7208      2.00000
    370       0.7889      2.00000
    371       0.8517      2.00000
    372       0.8814      2.00000
    373       0.9310      2.00000
    374       0.9582      2.00000
    375       0.9877      2.00000
    376       1.0225      2.00000
    377       1.0606      2.00000
    378       1.0813      2.00000
    379       1.1004      2.00000
    380       1.1062      2.00000
    381       1.1228      2.00000
    382       1.1393      2.00000
    383       1.1533      2.00000
    384       1.1635      2.00000
    385       1.2065      2.00000
    386       1.2205      2.00000
    387       1.2299      2.00000
    388       1.2491      2.00000
    389       1.2555      2.00000
    390       1.2592      2.00000
    391       1.2825      2.00000
    392       1.2883      2.00000
    393       1.2998      2.00000
    394       1.3168      2.00000
    395       1.3354      2.00000
    396       1.3518      2.00000
    397       1.3673      2.00000
    398       1.3898      2.00000
    399       1.3993      2.00000
    400       1.4165      2.00000
    401       1.4238      2.00000
    402       1.4411      2.00000
    403       1.4525      2.00000
    404       1.4701      2.00000
    405       1.4761      2.00000
    406       1.4875      2.00000
    407       1.4896      2.00000
    408       1.5105      2.00000
    409       1.5139      2.00000
    410       1.5405      2.00000
    411       1.5542      2.00000
    412       1.5699      2.00000
    413       1.5964      2.00000
    414       1.6014      2.00000
    415       1.6166      2.00000
    416       1.6258      2.00000
    417       1.6402      2.00000
    418       1.6527      2.00000
    419       1.6914      2.00000
    420       1.7045      2.00000
    421       1.7175      2.00000
    422       1.7404      2.00000
    423       1.7655      2.00000
    424       1.7800      2.00000
    425       1.7938      2.00000
    426       1.8129      2.00000
    427       1.8349      2.00000
    428       1.8795      2.00000
    429       1.9318      2.00000
    430       1.9624      2.00000
    431       1.9934      2.00000
    432       2.0427      2.00000
    433       7.2360      0.00000
    434       7.9346      0.00000
    435       7.9866      0.00000
    436       8.0775      0.00000
    437       8.0969      0.00000
    438       8.1731      0.00000
    439       8.2415      0.00000
    440       8.3197      0.00000
    441       8.3746      0.00000
    442       8.4540      0.00000
    443       8.4711      0.00000
    444       8.5143      0.00000
    445       8.5516      0.00000
    446       8.5686      0.00000
    447       8.5916      0.00000
    448       8.6049      0.00000
    449       8.6470      0.00000
    450       8.6893      0.00000
    451       8.7015      0.00000
    452       8.7307      0.00000
    453       8.7626      0.00000
    454       8.7988      0.00000
    455       8.8169      0.00000
    456       8.8320      0.00000
    457       8.8605      0.00000
    458       8.8785      0.00000
    459       8.9058      0.00000
    460       8.9102      0.00000
    461       8.9349      0.00000
    462       8.9769      0.00000
    463       8.9971      0.00000
    464       9.0127      0.00000
    465       9.0214      0.00000
    466       9.0345      0.00000
    467       9.0780      0.00000
    468       9.0932      0.00000
    469       9.1078      0.00000
    470       9.1269      0.00000
    471       9.1491      0.00000
    472       9.1656      0.00000
    473       9.1864      0.00000
    474       9.1884      0.00000
    475       9.2037      0.00000
    476       9.2169      0.00000
    477       9.2254      0.00000
    478       9.2592      0.00000
    479       9.2607      0.00000
    480       9.2697      0.00000
    481       9.2924      0.00000
    482       9.3120      0.00000
    483       9.3182      0.00000
    484       9.3348      0.00000
    485       9.3643      0.00000
    486       9.3711      0.00000
    487       9.3882      0.00000
    488       9.4021      0.00000
    489       9.4069      0.00000
    490       9.4114      0.00000
    491       9.4179      0.00000
    492       9.4403      0.00000
    493       9.4615      0.00000
    494       9.4691      0.00000
    495       9.4916      0.00000
    496       9.5178      0.00000
    497       9.5243      0.00000
    498       9.5408      0.00000
    499       9.5506      0.00000
    500       9.5633      0.00000
    501       9.5731      0.00000
    502       9.5963      0.00000
    503       9.6041      0.00000
    504       9.6118      0.00000
    505       9.6170      0.00000
    506       9.6471      0.00000
    507       9.6539      0.00000
    508       9.6720      0.00000
    509       9.6794      0.00000
    510       9.6884      0.00000
    511       9.6923      0.00000
    512       9.7077      0.00000
    513       9.7185      0.00000
    514       9.7272      0.00000
    515       9.7681      0.00000
    516       9.7803      0.00000
    517       9.8072      0.00000
    518       9.8135      0.00000
    519       9.8254      0.00000
    520       9.8378      0.00000
    521       9.8481      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3454      2.00000
      2     -36.2561      2.00000
      3     -36.2369      2.00000
      4     -36.1592      2.00000
      5     -36.1529      2.00000
      6     -36.1487      2.00000
      7     -36.1207      2.00000
      8     -35.9772      2.00000
      9     -35.9625      2.00000
     10     -35.9128      2.00000
     11     -35.8470      2.00000
     12     -35.8209      2.00000
     13     -35.8000      2.00000
     14     -35.7983      2.00000
     15     -35.7606      2.00000
     16     -35.7296      2.00000
     17     -35.7128      2.00000
     18     -35.7002      2.00000
     19     -35.6989      2.00000
     20     -35.6937      2.00000
     21     -35.6397      2.00000
     22     -35.5521      2.00000
     23     -35.5481      2.00000
     24     -35.5465      2.00000
     25     -35.5188      2.00000
     26     -35.5016      2.00000
     27     -35.4975      2.00000
     28     -35.4421      2.00000
     29     -35.4380      2.00000
     30     -35.4333      2.00000
     31     -19.1475      2.00000
     32     -18.6656      2.00000
     33     -18.5601      2.00000
     34     -18.4391      2.00000
     35     -18.3750      2.00000
     36     -18.3409      2.00000
     37     -18.3335      2.00000
     38     -18.2563      2.00000
     39     -18.2315      2.00000
     40     -18.1950      2.00000
     41     -18.1253      2.00000
     42     -18.0966      2.00000
     43     -18.0484      2.00000
     44     -18.0296      2.00000
     45     -18.0110      2.00000
     46     -17.9943      2.00000
     47     -17.9789      2.00000
     48     -17.9190      2.00000
     49     -17.8510      2.00000
     50     -17.6262      2.00000
     51     -17.6194      2.00000
     52     -17.5564      2.00000
     53     -17.4916      2.00000
     54     -17.4692      2.00000
     55     -17.4476      2.00000
     56     -17.4381      2.00000
     57     -17.3995      2.00000
     58     -17.3907      2.00000
     59     -17.3495      2.00000
     60     -17.3304      2.00000
     61     -17.3191      2.00000
     62     -17.3065      2.00000
     63     -17.2663      2.00000
     64     -17.2518      2.00000
     65     -17.2448      2.00000
     66     -17.2238      2.00000
     67     -17.2089      2.00000
     68     -17.1997      2.00000
     69     -17.1912      2.00000
     70     -17.1802      2.00000
     71     -17.1703      2.00000
     72     -17.1348      2.00000
     73     -17.1180      2.00000
     74     -17.0992      2.00000
     75     -17.0889      2.00000
     76     -17.0749      2.00000
     77     -17.0684      2.00000
     78     -17.0622      2.00000
     79     -17.0536      2.00000
     80     -17.0454      2.00000
     81     -17.0353      2.00000
     82     -17.0187      2.00000
     83     -17.0081      2.00000
     84     -17.0027      2.00000
     85     -16.9871      2.00000
     86     -16.9788      2.00000
     87     -16.9731      2.00000
     88     -16.9659      2.00000
     89     -16.9515      2.00000
     90     -16.9471      2.00000
     91     -16.9353      2.00000
     92     -16.9248      2.00000
     93     -16.8973      2.00000
     94     -16.8836      2.00000
     95     -16.8784      2.00000
     96     -16.8747      2.00000
     97     -16.8631      2.00000
     98     -16.8543      2.00000
     99     -16.8438      2.00000
    100     -16.8344      2.00000
    101     -16.8245      2.00000
    102     -16.8155      2.00000
    103     -16.8010      2.00000
    104     -16.7987      2.00000
    105     -16.7863      2.00000
    106     -16.7832      2.00000
    107     -16.7751      2.00000
    108     -16.7595      2.00000
    109     -16.7576      2.00000
    110     -16.7491      2.00000
    111     -16.7420      2.00000
    112     -16.7315      2.00000
    113     -16.7119      2.00000
    114     -16.7032      2.00000
    115     -16.6999      2.00000
    116     -16.6962      2.00000
    117     -16.6834      2.00000
    118     -16.6650      2.00000
    119     -16.6577      2.00000
    120     -16.6359      2.00000
    121     -16.6257      2.00000
    122     -16.6199      2.00000
    123     -16.6026      2.00000
    124     -16.5911      2.00000
    125     -16.5826      2.00000
    126     -16.5773      2.00000
    127     -16.5720      2.00000
    128     -16.5576      2.00000
    129     -16.5506      2.00000
    130     -16.5444      2.00000
    131     -16.5320      2.00000
    132     -16.4951      2.00000
    133     -16.4730      2.00000
    134     -16.4472      2.00000
    135     -16.4359      2.00000
    136     -16.4059      2.00000
    137     -16.3972      2.00000
    138     -16.3717      2.00000
    139     -16.3414      2.00000
    140     -15.7531      2.00000
    141     -15.7051      2.00000
    142     -15.6630      2.00000
    143     -15.6399      2.00000
    144     -15.5587      2.00000
    145     -15.5093      2.00000
    146     -15.5036      2.00000
    147     -15.4643      2.00000
    148     -15.4229      2.00000
    149     -15.4086      2.00000
    150     -15.3880      2.00000
    151     -15.3792      2.00000
    152     -15.3652      2.00000
    153     -15.3488      2.00000
    154     -15.3274      2.00000
    155     -15.3192      2.00000
    156     -15.2901      2.00000
    157     -15.2776      2.00000
    158     -15.2463      2.00000
    159     -15.2341      2.00000
    160     -15.2201      2.00000
    161     -15.2000      2.00000
    162     -15.1953      2.00000
    163     -15.1833      2.00000
    164     -15.1806      2.00000
    165     -15.1761      2.00000
    166     -15.1650      2.00000
    167     -15.1551      2.00000
    168     -15.1385      2.00000
    169     -15.1134      2.00000
    170     -15.1010      2.00000
    171     -15.0848      2.00000
    172     -15.0696      2.00000
    173     -15.0537      2.00000
    174     -15.0444      2.00000
    175     -15.0295      2.00000
    176     -15.0071      2.00000
    177     -14.9975      2.00000
    178     -14.9881      2.00000
    179     -14.9736      2.00000
    180     -14.9555      2.00000
    181     -14.9341      2.00000
    182     -14.9219      2.00000
    183     -14.9101      2.00000
    184     -14.8977      2.00000
    185     -14.8909      2.00000
    186     -14.8662      2.00000
    187     -14.8547      2.00000
    188     -14.8410      2.00000
    189     -14.8308      2.00000
    190     -14.7919      2.00000
    191     -14.7754      2.00000
    192     -14.7691      2.00000
    193     -14.7619      2.00000
    194     -14.7303      2.00000
    195     -14.7144      2.00000
    196     -14.5645      2.00000
    197     -14.5260      2.00000
    198     -14.4583      2.00000
    199      -6.8395      2.00000
    200      -5.4156      2.00000
    201      -5.3060      2.00000
    202      -5.2765      2.00000
    203      -5.1024      2.00000
    204      -5.0654      2.00000
    205      -5.0047      2.00000
    206      -4.9620      2.00000
    207      -4.9534      2.00000
    208      -4.9361      2.00000
    209      -4.8840      2.00000
    210      -4.8014      2.00000
    211      -4.7919      2.00000
    212      -4.7481      2.00000
    213      -4.6990      2.00000
    214      -4.6761      2.00000
    215      -4.6648      2.00000
    216      -4.6066      2.00000
    217      -4.5373      2.00000
    218      -3.7054      2.00000
    219      -3.5012      2.00000
    220      -3.3863      2.00000
    221      -3.2710      2.00000
    222      -3.2420      2.00000
    223      -3.1477      2.00000
    224      -3.1304      2.00000
    225      -3.0928      2.00000
    226      -3.0708      2.00000
    227      -3.0431      2.00000
    228      -3.0133      2.00000
    229      -2.9888      2.00000
    230      -2.9762      2.00000
    231      -2.9677      2.00000
    232      -2.9595      2.00000
    233      -2.9124      2.00000
    234      -2.8933      2.00000
    235      -2.8755      2.00000
    236      -2.8094      2.00000
    237      -2.7991      2.00000
    238      -2.7877      2.00000
    239      -2.7567      2.00000
    240      -2.7400      2.00000
    241      -2.7286      2.00000
    242      -2.7218      2.00000
    243      -2.7150      2.00000
    244      -2.7018      2.00000
    245      -2.6956      2.00000
    246      -2.6826      2.00000
    247      -2.6598      2.00000
    248      -2.6474      2.00000
    249      -2.6194      2.00000
    250      -2.6016      2.00000
    251      -2.5924      2.00000
    252      -2.5601      2.00000
    253      -2.5500      2.00000
    254      -2.5452      2.00000
    255      -2.5148      2.00000
    256      -2.4971      2.00000
    257      -2.4765      2.00000
    258      -2.4482      2.00000
    259      -2.4411      2.00000
    260      -2.3940      2.00000
    261      -2.3887      2.00000
    262      -2.3758      2.00000
    263      -2.3386      2.00000
    264      -2.3321      2.00000
    265      -2.2963      2.00000
    266      -2.2722      2.00000
    267      -2.2302      2.00000
    268      -2.2136      2.00000
    269      -2.2017      2.00000
    270      -2.1802      2.00000
    271      -2.1701      2.00000
    272      -2.1396      2.00000
    273      -2.1213      2.00000
    274      -2.0887      2.00000
    275      -2.0427      2.00000
    276      -1.9630      2.00000
    277      -1.6751      2.00000
    278      -1.6466      2.00000
    279      -1.2003      2.00000
    280      -1.1519      2.00000
    281      -1.0908      2.00000
    282      -1.0726      2.00000
    283      -0.9967      2.00000
    284      -0.9607      2.00000
    285      -0.9369      2.00000
    286      -0.8945      2.00000
    287      -0.8524      2.00000
    288      -0.8283      2.00000
    289      -0.7960      2.00000
    290      -0.7806      2.00000
    291      -0.7501      2.00000
    292      -0.7279      2.00000
    293      -0.7245      2.00000
    294      -0.7161      2.00000
    295      -0.6846      2.00000
    296      -0.6659      2.00000
    297      -0.6518      2.00000
    298      -0.6437      2.00000
    299      -0.6289      2.00000
    300      -0.6155      2.00000
    301      -0.5887      2.00000
    302      -0.5633      2.00000
    303      -0.5424      2.00000
    304      -0.5359      2.00000
    305      -0.5339      2.00000
    306      -0.4912      2.00000
    307      -0.4772      2.00000
    308      -0.4585      2.00000
    309      -0.4476      2.00000
    310      -0.4257      2.00000
    311      -0.3923      2.00000
    312      -0.3897      2.00000
    313      -0.3740      2.00000
    314      -0.3578      2.00000
    315      -0.3390      2.00000
    316      -0.3209      2.00000
    317      -0.3100      2.00000
    318      -0.2960      2.00000
    319      -0.2869      2.00000
    320      -0.2692      2.00000
    321      -0.2635      2.00000
    322      -0.2388      2.00000
    323      -0.2320      2.00000
    324      -0.2249      2.00000
    325      -0.2084      2.00000
    326      -0.2028      2.00000
    327      -0.1719      2.00000
    328      -0.1560      2.00000
    329      -0.1447      2.00000
    330      -0.1340      2.00000
    331      -0.1140      2.00000
    332      -0.1005      2.00000
    333      -0.0738      2.00000
    334      -0.0630      2.00000
    335      -0.0309      2.00000
    336      -0.0109      2.00000
    337      -0.0032      2.00000
    338       0.0134      2.00000
    339       0.0343      2.00000
    340       0.0490      2.00000
    341       0.0658      2.00000
    342       0.0739      2.00000
    343       0.0850      2.00000
    344       0.1377      2.00000
    345       0.1614      2.00000
    346       0.1672      2.00000
    347       0.1947      2.00000
    348       0.2136      2.00000
    349       0.2283      2.00000
    350       0.2511      2.00000
    351       0.2551      2.00000
    352       0.2814      2.00000
    353       0.3078      2.00000
    354       0.3341      2.00000
    355       0.3403      2.00000
    356       0.3860      2.00000
    357       0.4060      2.00000
    358       0.4280      2.00000
    359       0.4512      2.00000
    360       0.4808      2.00000
    361       0.4878      2.00000
    362       0.5176      2.00000
    363       0.5511      2.00000
    364       0.5637      2.00000
    365       0.6449      2.00000
    366       0.6799      2.00000
    367       0.6953      2.00000
    368       0.7195      2.00000
    369       0.7256      2.00000
    370       0.7880      2.00000
    371       0.8731      2.00000
    372       0.9078      2.00000
    373       0.9382      2.00000
    374       0.9563      2.00000
    375       1.0005      2.00000
    376       1.0219      2.00000
    377       1.0552      2.00000
    378       1.0751      2.00000
    379       1.0902      2.00000
    380       1.1010      2.00000
    381       1.1110      2.00000
    382       1.1373      2.00000
    383       1.1646      2.00000
    384       1.1802      2.00000
    385       1.1905      2.00000
    386       1.2069      2.00000
    387       1.2372      2.00000
    388       1.2420      2.00000
    389       1.2539      2.00000
    390       1.2586      2.00000
    391       1.2743      2.00000
    392       1.2920      2.00000
    393       1.3079      2.00000
    394       1.3316      2.00000
    395       1.3462      2.00000
    396       1.3474      2.00000
    397       1.3676      2.00000
    398       1.3826      2.00000
    399       1.4052      2.00000
    400       1.4182      2.00000
    401       1.4284      2.00000
    402       1.4394      2.00000
    403       1.4446      2.00000
    404       1.4595      2.00000
    405       1.4679      2.00000
    406       1.4856      2.00000
    407       1.4948      2.00000
    408       1.5010      2.00000
    409       1.5165      2.00000
    410       1.5255      2.00000
    411       1.5559      2.00000
    412       1.5774      2.00000
    413       1.5893      2.00000
    414       1.6105      2.00000
    415       1.6161      2.00000
    416       1.6210      2.00000
    417       1.6383      2.00000
    418       1.6687      2.00000
    419       1.6874      2.00000
    420       1.7088      2.00000
    421       1.7228      2.00000
    422       1.7415      2.00000
    423       1.7567      2.00000
    424       1.7844      2.00000
    425       1.8021      2.00000
    426       1.8132      2.00000
    427       1.8332      2.00000
    428       1.8792      2.00000
    429       1.9303      2.00000
    430       1.9637      2.00000
    431       1.9938      2.00000
    432       2.0413      2.00000
    433       7.2468      0.00000
    434       7.8739      0.00000
    435       8.0031      0.00000
    436       8.0875      0.00000
    437       8.1171      0.00000
    438       8.1325      0.00000
    439       8.2813      0.00000
    440       8.3170      0.00000
    441       8.3773      0.00000
    442       8.4569      0.00000
    443       8.4634      0.00000
    444       8.4994      0.00000
    445       8.5161      0.00000
    446       8.5714      0.00000
    447       8.6205      0.00000
    448       8.6245      0.00000
    449       8.6619      0.00000
    450       8.6875      0.00000
    451       8.7392      0.00000
    452       8.7482      0.00000
    453       8.7601      0.00000
    454       8.7896      0.00000
    455       8.8189      0.00000
    456       8.8387      0.00000
    457       8.8736      0.00000
    458       8.8882      0.00000
    459       8.9118      0.00000
    460       8.9263      0.00000
    461       8.9344      0.00000
    462       8.9618      0.00000
    463       8.9722      0.00000
    464       9.0161      0.00000
    465       9.0217      0.00000
    466       9.0333      0.00000
    467       9.0593      0.00000
    468       9.0917      0.00000
    469       9.1003      0.00000
    470       9.1297      0.00000
    471       9.1402      0.00000
    472       9.1499      0.00000
    473       9.1631      0.00000
    474       9.1811      0.00000
    475       9.1930      0.00000
    476       9.2098      0.00000
    477       9.2243      0.00000
    478       9.2354      0.00000
    479       9.2653      0.00000
    480       9.2764      0.00000
    481       9.2986      0.00000
    482       9.3103      0.00000
    483       9.3259      0.00000
    484       9.3419      0.00000
    485       9.3510      0.00000
    486       9.3588      0.00000
    487       9.3714      0.00000
    488       9.3803      0.00000
    489       9.4032      0.00000
    490       9.4213      0.00000
    491       9.4345      0.00000
    492       9.4414      0.00000
    493       9.4605      0.00000
    494       9.4860      0.00000
    495       9.5063      0.00000
    496       9.5223      0.00000
    497       9.5286      0.00000
    498       9.5387      0.00000
    499       9.5452      0.00000
    500       9.5573      0.00000
    501       9.5765      0.00000
    502       9.5892      0.00000
    503       9.5995      0.00000
    504       9.6083      0.00000
    505       9.6229      0.00000
    506       9.6363      0.00000
    507       9.6504      0.00000
    508       9.6618      0.00000
    509       9.6756      0.00000
    510       9.6882      0.00000
    511       9.6929      0.00000
    512       9.7177      0.00000
    513       9.7296      0.00000
    514       9.7438      0.00000
    515       9.7481      0.00000
    516       9.7659      0.00000
    517       9.8105      0.00000
    518       9.8199      0.00000
    519       9.8338      0.00000
    520       9.8442      0.00000
    521       9.8603      0.00000
    522       9.8716      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3454      2.00000
      2     -36.2561      2.00000
      3     -36.2369      2.00000
      4     -36.1592      2.00000
      5     -36.1529      2.00000
      6     -36.1487      2.00000
      7     -36.1206      2.00000
      8     -35.9772      2.00000
      9     -35.9625      2.00000
     10     -35.9128      2.00000
     11     -35.8470      2.00000
     12     -35.8209      2.00000
     13     -35.8000      2.00000
     14     -35.7983      2.00000
     15     -35.7606      2.00000
     16     -35.7296      2.00000
     17     -35.7128      2.00000
     18     -35.7002      2.00000
     19     -35.6989      2.00000
     20     -35.6937      2.00000
     21     -35.6397      2.00000
     22     -35.5521      2.00000
     23     -35.5481      2.00000
     24     -35.5465      2.00000
     25     -35.5188      2.00000
     26     -35.5016      2.00000
     27     -35.4975      2.00000
     28     -35.4421      2.00000
     29     -35.4380      2.00000
     30     -35.4333      2.00000
     31     -19.1444      2.00000
     32     -18.6579      2.00000
     33     -18.5696      2.00000
     34     -18.4422      2.00000
     35     -18.3896      2.00000
     36     -18.3462      2.00000
     37     -18.2988      2.00000
     38     -18.2786      2.00000
     39     -18.2175      2.00000
     40     -18.2082      2.00000
     41     -18.1281      2.00000
     42     -18.0950      2.00000
     43     -18.0375      2.00000
     44     -18.0326      2.00000
     45     -18.0165      2.00000
     46     -18.0032      2.00000
     47     -17.9796      2.00000
     48     -17.9139      2.00000
     49     -17.8512      2.00000
     50     -17.6530      2.00000
     51     -17.5856      2.00000
     52     -17.5168      2.00000
     53     -17.4893      2.00000
     54     -17.4827      2.00000
     55     -17.4580      2.00000
     56     -17.4471      2.00000
     57     -17.3952      2.00000
     58     -17.3763      2.00000
     59     -17.3504      2.00000
     60     -17.3319      2.00000
     61     -17.3234      2.00000
     62     -17.3077      2.00000
     63     -17.2898      2.00000
     64     -17.2503      2.00000
     65     -17.2293      2.00000
     66     -17.2164      2.00000
     67     -17.2044      2.00000
     68     -17.2002      2.00000
     69     -17.1859      2.00000
     70     -17.1745      2.00000
     71     -17.1669      2.00000
     72     -17.1537      2.00000
     73     -17.1311      2.00000
     74     -17.1161      2.00000
     75     -17.1024      2.00000
     76     -17.0877      2.00000
     77     -17.0685      2.00000
     78     -17.0547      2.00000
     79     -17.0490      2.00000
     80     -17.0373      2.00000
     81     -17.0267      2.00000
     82     -17.0168      2.00000
     83     -17.0081      2.00000
     84     -16.9889      2.00000
     85     -16.9847      2.00000
     86     -16.9734      2.00000
     87     -16.9690      2.00000
     88     -16.9659      2.00000
     89     -16.9461      2.00000
     90     -16.9449      2.00000
     91     -16.9330      2.00000
     92     -16.9215      2.00000
     93     -16.9124      2.00000
     94     -16.9029      2.00000
     95     -16.8863      2.00000
     96     -16.8737      2.00000
     97     -16.8660      2.00000
     98     -16.8523      2.00000
     99     -16.8439      2.00000
    100     -16.8324      2.00000
    101     -16.8292      2.00000
    102     -16.8125      2.00000
    103     -16.8049      2.00000
    104     -16.7946      2.00000
    105     -16.7836      2.00000
    106     -16.7758      2.00000
    107     -16.7727      2.00000
    108     -16.7666      2.00000
    109     -16.7495      2.00000
    110     -16.7450      2.00000
    111     -16.7344      2.00000
    112     -16.7318      2.00000
    113     -16.7149      2.00000
    114     -16.7051      2.00000
    115     -16.7025      2.00000
    116     -16.6907      2.00000
    117     -16.6770      2.00000
    118     -16.6727      2.00000
    119     -16.6595      2.00000
    120     -16.6414      2.00000
    121     -16.6244      2.00000
    122     -16.6208      2.00000
    123     -16.6035      2.00000
    124     -16.5916      2.00000
    125     -16.5882      2.00000
    126     -16.5788      2.00000
    127     -16.5709      2.00000
    128     -16.5578      2.00000
    129     -16.5477      2.00000
    130     -16.5461      2.00000
    131     -16.5333      2.00000
    132     -16.4935      2.00000
    133     -16.4725      2.00000
    134     -16.4437      2.00000
    135     -16.4355      2.00000
    136     -16.4054      2.00000
    137     -16.3996      2.00000
    138     -16.3706      2.00000
    139     -16.3420      2.00000
    140     -15.7688      2.00000
    141     -15.6968      2.00000
    142     -15.6684      2.00000
    143     -15.6185      2.00000
    144     -15.5623      2.00000
    145     -15.5020      2.00000
    146     -15.4958      2.00000
    147     -15.4616      2.00000
    148     -15.4472      2.00000
    149     -15.4081      2.00000
    150     -15.3922      2.00000
    151     -15.3853      2.00000
    152     -15.3461      2.00000
    153     -15.3383      2.00000
    154     -15.3245      2.00000
    155     -15.3172      2.00000
    156     -15.3022      2.00000
    157     -15.2799      2.00000
    158     -15.2441      2.00000
    159     -15.2294      2.00000
    160     -15.2152      2.00000
    161     -15.2124      2.00000
    162     -15.1977      2.00000
    163     -15.1914      2.00000
    164     -15.1754      2.00000
    165     -15.1731      2.00000
    166     -15.1685      2.00000
    167     -15.1581      2.00000
    168     -15.1338      2.00000
    169     -15.1079      2.00000
    170     -15.0966      2.00000
    171     -15.0858      2.00000
    172     -15.0744      2.00000
    173     -15.0498      2.00000
    174     -15.0460      2.00000
    175     -15.0351      2.00000
    176     -15.0087      2.00000
    177     -14.9981      2.00000
    178     -14.9859      2.00000
    179     -14.9773      2.00000
    180     -14.9549      2.00000
    181     -14.9352      2.00000
    182     -14.9196      2.00000
    183     -14.9109      2.00000
    184     -14.8935      2.00000
    185     -14.8878      2.00000
    186     -14.8677      2.00000
    187     -14.8557      2.00000
    188     -14.8424      2.00000
    189     -14.8267      2.00000
    190     -14.7961      2.00000
    191     -14.7825      2.00000
    192     -14.7693      2.00000
    193     -14.7604      2.00000
    194     -14.7301      2.00000
    195     -14.7156      2.00000
    196     -14.5642      2.00000
    197     -14.5257      2.00000
    198     -14.4587      2.00000
    199      -6.8391      2.00000
    200      -5.4231      2.00000
    201      -5.3375      2.00000
    202      -5.2263      2.00000
    203      -5.0986      2.00000
    204      -5.0702      2.00000
    205      -4.9940      2.00000
    206      -4.9705      2.00000
    207      -4.9644      2.00000
    208      -4.9332      2.00000
    209      -4.8819      2.00000
    210      -4.8000      2.00000
    211      -4.7897      2.00000
    212      -4.7532      2.00000
    213      -4.7060      2.00000
    214      -4.6771      2.00000
    215      -4.6601      2.00000
    216      -4.6023      2.00000
    217      -4.5375      2.00000
    218      -3.6874      2.00000
    219      -3.4903      2.00000
    220      -3.3821      2.00000
    221      -3.2555      2.00000
    222      -3.2395      2.00000
    223      -3.1362      2.00000
    224      -3.1160      2.00000
    225      -3.0883      2.00000
    226      -3.0727      2.00000
    227      -3.0497      2.00000
    228      -3.0144      2.00000
    229      -2.9929      2.00000
    230      -2.9761      2.00000
    231      -2.9612      2.00000
    232      -2.9470      2.00000
    233      -2.9227      2.00000
    234      -2.8971      2.00000
    235      -2.8714      2.00000
    236      -2.8449      2.00000
    237      -2.8041      2.00000
    238      -2.7875      2.00000
    239      -2.7666      2.00000
    240      -2.7428      2.00000
    241      -2.7416      2.00000
    242      -2.7364      2.00000
    243      -2.7216      2.00000
    244      -2.7065      2.00000
    245      -2.6886      2.00000
    246      -2.6670      2.00000
    247      -2.6593      2.00000
    248      -2.6305      2.00000
    249      -2.6245      2.00000
    250      -2.5970      2.00000
    251      -2.5881      2.00000
    252      -2.5614      2.00000
    253      -2.5594      2.00000
    254      -2.5522      2.00000
    255      -2.5126      2.00000
    256      -2.4977      2.00000
    257      -2.4751      2.00000
    258      -2.4418      2.00000
    259      -2.4156      2.00000
    260      -2.4081      2.00000
    261      -2.3950      2.00000
    262      -2.3816      2.00000
    263      -2.3450      2.00000
    264      -2.3335      2.00000
    265      -2.2990      2.00000
    266      -2.2756      2.00000
    267      -2.2617      2.00000
    268      -2.2256      2.00000
    269      -2.2065      2.00000
    270      -2.1844      2.00000
    271      -2.1765      2.00000
    272      -2.1448      2.00000
    273      -2.1193      2.00000
    274      -2.0838      2.00000
    275      -2.0307      2.00000
    276      -1.9654      2.00000
    277      -1.7123      2.00000
    278      -1.6483      2.00000
    279      -1.2163      2.00000
    280      -1.1324      2.00000
    281      -1.0572      2.00000
    282      -1.0457      2.00000
    283      -1.0060      2.00000
    284      -0.9688      2.00000
    285      -0.9515      2.00000
    286      -0.8691      2.00000
    287      -0.8601      2.00000
    288      -0.8089      2.00000
    289      -0.8026      2.00000
    290      -0.7810      2.00000
    291      -0.7633      2.00000
    292      -0.7431      2.00000
    293      -0.7179      2.00000
    294      -0.7029      2.00000
    295      -0.6978      2.00000
    296      -0.6799      2.00000
    297      -0.6665      2.00000
    298      -0.6360      2.00000
    299      -0.6258      2.00000
    300      -0.6188      2.00000
    301      -0.6089      2.00000
    302      -0.5581      2.00000
    303      -0.5470      2.00000
    304      -0.5369      2.00000
    305      -0.5225      2.00000
    306      -0.4913      2.00000
    307      -0.4628      2.00000
    308      -0.4504      2.00000
    309      -0.4362      2.00000
    310      -0.4266      2.00000
    311      -0.3849      2.00000
    312      -0.3752      2.00000
    313      -0.3678      2.00000
    314      -0.3488      2.00000
    315      -0.3412      2.00000
    316      -0.3141      2.00000
    317      -0.3075      2.00000
    318      -0.2991      2.00000
    319      -0.2865      2.00000
    320      -0.2784      2.00000
    321      -0.2671      2.00000
    322      -0.2349      2.00000
    323      -0.2270      2.00000
    324      -0.2159      2.00000
    325      -0.2083      2.00000
    326      -0.1985      2.00000
    327      -0.1789      2.00000
    328      -0.1623      2.00000
    329      -0.1396      2.00000
    330      -0.1288      2.00000
    331      -0.1176      2.00000
    332      -0.1159      2.00000
    333      -0.0874      2.00000
    334      -0.0650      2.00000
    335      -0.0441      2.00000
    336      -0.0083      2.00000
    337       0.0044      2.00000
    338       0.0159      2.00000
    339       0.0462      2.00000
    340       0.0506      2.00000
    341       0.0696      2.00000
    342       0.0869      2.00000
    343       0.0973      2.00000
    344       0.1277      2.00000
    345       0.1534      2.00000
    346       0.1771      2.00000
    347       0.2020      2.00000
    348       0.2160      2.00000
    349       0.2207      2.00000
    350       0.2459      2.00000
    351       0.2555      2.00000
    352       0.2817      2.00000
    353       0.3050      2.00000
    354       0.3364      2.00000
    355       0.3487      2.00000
    356       0.3828      2.00000
    357       0.4101      2.00000
    358       0.4193      2.00000
    359       0.4497      2.00000
    360       0.4775      2.00000
    361       0.4948      2.00000
    362       0.5257      2.00000
    363       0.5494      2.00000
    364       0.5585      2.00000
    365       0.6463      2.00000
    366       0.6765      2.00000
    367       0.6907      2.00000
    368       0.7075      2.00000
    369       0.7219      2.00000
    370       0.8583      2.00000
    371       0.8726      2.00000
    372       0.9010      2.00000
    373       0.9368      2.00000
    374       0.9760      2.00000
    375       0.9929      2.00000
    376       1.0089      2.00000
    377       1.0468      2.00000
    378       1.0605      2.00000
    379       1.0720      2.00000
    380       1.0984      2.00000
    381       1.1116      2.00000
    382       1.1145      2.00000
    383       1.1696      2.00000
    384       1.1716      2.00000
    385       1.2076      2.00000
    386       1.2212      2.00000
    387       1.2269      2.00000
    388       1.2438      2.00000
    389       1.2476      2.00000
    390       1.2632      2.00000
    391       1.2751      2.00000
    392       1.2842      2.00000
    393       1.3057      2.00000
    394       1.3350      2.00000
    395       1.3429      2.00000
    396       1.3513      2.00000
    397       1.3709      2.00000
    398       1.3910      2.00000
    399       1.4047      2.00000
    400       1.4098      2.00000
    401       1.4176      2.00000
    402       1.4297      2.00000
    403       1.4365      2.00000
    404       1.4601      2.00000
    405       1.4753      2.00000
    406       1.4812      2.00000
    407       1.5023      2.00000
    408       1.5077      2.00000
    409       1.5246      2.00000
    410       1.5422      2.00000
    411       1.5559      2.00000
    412       1.5707      2.00000
    413       1.5990      2.00000
    414       1.6051      2.00000
    415       1.6150      2.00000
    416       1.6189      2.00000
    417       1.6492      2.00000
    418       1.6564      2.00000
    419       1.6907      2.00000
    420       1.7062      2.00000
    421       1.7165      2.00000
    422       1.7353      2.00000
    423       1.7633      2.00000
    424       1.7798      2.00000
    425       1.8008      2.00000
    426       1.8125      2.00000
    427       1.8364      2.00000
    428       1.8777      2.00000
    429       1.9324      2.00000
    430       1.9655      2.00000
    431       1.9925      2.00000
    432       2.0407      2.00000
    433       7.1855      0.00000
    434       7.9503      0.00000
    435       7.9657      0.00000
    436       8.0729      0.00000
    437       8.0968      0.00000
    438       8.1417      0.00000
    439       8.2898      0.00000
    440       8.3153      0.00000
    441       8.3909      0.00000
    442       8.4684      0.00000
    443       8.4908      0.00000
    444       8.5133      0.00000
    445       8.5528      0.00000
    446       8.5833      0.00000
    447       8.5995      0.00000
    448       8.6158      0.00000
    449       8.6545      0.00000
    450       8.6765      0.00000
    451       8.6859      0.00000
    452       8.7246      0.00000
    453       8.7457      0.00000
    454       8.8014      0.00000
    455       8.8218      0.00000
    456       8.8361      0.00000
    457       8.8594      0.00000
    458       8.8781      0.00000
    459       8.8990      0.00000
    460       8.9391      0.00000
    461       8.9621      0.00000
    462       8.9777      0.00000
    463       9.0033      0.00000
    464       9.0089      0.00000
    465       9.0192      0.00000
    466       9.0468      0.00000
    467       9.0548      0.00000
    468       9.0929      0.00000
    469       9.1001      0.00000
    470       9.1166      0.00000
    471       9.1394      0.00000
    472       9.1603      0.00000
    473       9.1840      0.00000
    474       9.1961      0.00000
    475       9.2145      0.00000
    476       9.2220      0.00000
    477       9.2273      0.00000
    478       9.2408      0.00000
    479       9.2490      0.00000
    480       9.2689      0.00000
    481       9.2801      0.00000
    482       9.2959      0.00000
    483       9.3263      0.00000
    484       9.3397      0.00000
    485       9.3540      0.00000
    486       9.3619      0.00000
    487       9.3654      0.00000
    488       9.3884      0.00000
    489       9.3971      0.00000
    490       9.4183      0.00000
    491       9.4189      0.00000
    492       9.4315      0.00000
    493       9.4705      0.00000
    494       9.4732      0.00000
    495       9.4989      0.00000
    496       9.5153      0.00000
    497       9.5332      0.00000
    498       9.5448      0.00000
    499       9.5629      0.00000
    500       9.5674      0.00000
    501       9.5781      0.00000
    502       9.5823      0.00000
    503       9.6020      0.00000
    504       9.6152      0.00000
    505       9.6262      0.00000
    506       9.6400      0.00000
    507       9.6587      0.00000
    508       9.6715      0.00000
    509       9.6926      0.00000
    510       9.7019      0.00000
    511       9.7053      0.00000
    512       9.7144      0.00000
    513       9.7259      0.00000
    514       9.7554      0.00000
    515       9.7630      0.00000
    516       9.7861      0.00000
    517       9.8009      0.00000
    518       9.8104      0.00000
    519       9.8295      0.00000
    520       9.8421      0.00000
    521       9.8603      0.00000
    522       9.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.14: real time    0.14
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16936.27811-16777.00933-15841.66920    35.13566   -12.68136   -52.76232
  Hartree  5567.43131  5641.75001  6093.59489    16.58042     3.27608   -23.51530
  E(xc)   -4053.81144 -4053.18271 -4048.89767     0.17250    -0.23659    -0.12306
  Local   -1909.54431 -2122.43998 -3451.80049   -43.82929    -1.63813    69.40217
  n-local -2183.61567 -2182.97806 -2199.81889     1.21886     1.00659    -0.46846
  augment  1164.25329  1162.93193  1165.27247    -0.68695     0.56115     0.52283
  Kinetic 15138.85014 15115.59717 15070.28095   -13.12559     8.84406     6.62506
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.81131   -51.42749   -49.13445    -4.53440    -0.86819    -0.31909
  in kB     -47.73126   -50.28956   -48.04725    -4.43407    -0.84898    -0.31203
  external pressure =      -48.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.371E+01 0.984E+02   -.113E+03 0.587E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   -.147E-04 0.168E-03 0.443E-03
   0.987E+02 -.131E+00 0.104E+03   -.119E+03 0.760E+01 -.130E+03   0.205E+02 -.746E+01 0.264E+02   0.404E-03 0.349E-03 0.276E-04
   0.105E+03 0.537E+01 0.890E+02   -.123E+03 0.472E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.351E-03 0.250E-03 -.599E-03
   -.888E+02 0.346E+01 -.957E+02   0.105E+03 -.149E+02 0.122E+03   -.163E+02 0.114E+02 -.263E+02   0.389E-03 -.744E-05 0.670E-05
   -.109E+03 0.815E+00 -.104E+03   0.128E+03 -.100E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.464E-03 -.778E-04 -.752E-03
   -.890E+02 -.174E+01 -.103E+03   0.106E+03 -.880E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.238E-03 0.137E-03 0.596E-03
   -.501E+02 0.789E+02 0.983E+02   0.510E+02 -.988E+02 -.125E+03   -.863E+00 0.199E+02 0.266E+02   -.220E-03 -.392E-04 0.422E-03
   -.576E+02 0.788E+02 0.104E+03   0.619E+02 -.996E+02 -.130E+03   -.424E+01 0.208E+02 0.269E+02   -.194E-03 0.160E-03 0.129E-03
   -.592E+02 0.896E+02 0.849E+02   0.595E+02 -.110E+03 -.110E+03   -.329E+00 0.203E+02 0.250E+02   -.774E-03 0.425E-03 -.763E-03
   0.415E+02 -.728E+02 -.932E+02   -.400E+02 0.924E+02 0.120E+03   -.148E+01 -.196E+02 -.263E+02   -.742E-03 0.565E-04 -.313E-04
   0.664E+02 -.856E+02 -.104E+03   -.688E+02 0.106E+03 0.132E+03   0.241E+01 -.207E+02 -.275E+02   -.157E-03 -.592E-05 -.728E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.606E+00 -.197E+02 -.274E+02   -.427E-03 -.142E-04 0.531E-03
   -.419E+02 -.821E+02 0.992E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.100E+02 0.269E+02   0.123E-03 -.274E-03 0.386E-03
   -.384E+02 -.832E+02 0.101E+03   0.555E+02 0.927E+02 -.128E+03   -.171E+02 -.958E+01 0.276E+02   0.247E-04 -.104E-02 -.449E-04
   -.444E+02 -.905E+02 0.101E+03   0.615E+02 0.998E+02 -.127E+03   -.171E+02 -.932E+01 0.260E+02   -.253E-03 -.141E-02 -.801E-03
   0.390E+02 0.706E+02 -.106E+03   -.560E+02 -.782E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.961E-04 -.558E-03 0.291E-03
   0.521E+02 0.742E+02 -.992E+02   -.698E+02 -.828E+02 0.127E+03   0.176E+02 0.860E+01 -.278E+02   -.536E-04 -.187E-03 -.450E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.895E+01 -.278E+02   0.132E-03 0.499E-04 0.731E-03
   -.913E+02 -.497E+01 0.100E+03   0.109E+03 -.416E+01 -.128E+03   -.174E+02 0.912E+01 0.273E+02   -.238E-03 -.138E-03 -.639E-03
   -.976E+02 -.181E+01 0.102E+03   0.114E+03 -.807E+01 -.130E+03   -.163E+02 0.988E+01 0.287E+02   0.555E-03 0.408E-03 0.488E-03
   -.924E+02 -.131E+01 0.101E+03   0.109E+03 -.833E+01 -.127E+03   -.171E+02 0.964E+01 0.263E+02   0.104E-03 -.289E-04 0.370E-03
   0.852E+02 -.704E-01 -.103E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.120E-03 0.142E-04 -.330E-03
   0.865E+02 -.432E+01 -.877E+02   -.101E+03 0.155E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   0.261E-03 -.492E-04 0.392E-03
   0.849E+02 0.491E+01 -.104E+03   -.101E+03 0.517E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.301E-03 -.237E-03 0.334E-05
   0.522E+02 -.787E+02 0.999E+02   -.525E+02 0.988E+02 -.127E+03   0.284E+00 -.201E+02 0.272E+02   -.174E-04 -.126E-03 -.475E-03
   0.587E+02 -.774E+02 0.102E+03   -.582E+02 0.968E+02 -.130E+03   -.460E+00 -.194E+02 0.283E+02   -.522E-03 0.191E-03 0.136E-03
   0.501E+02 -.790E+02 0.101E+03   -.500E+02 0.986E+02 -.128E+03   -.109E-01 -.196E+02 0.266E+02   -.222E-03 0.346E-04 0.403E-03
   -.442E+02 0.750E+02 -.103E+03   0.428E+02 -.944E+02 0.130E+03   0.135E+01 0.193E+02 -.273E+02   -.299E-03 0.110E-04 -.297E-03
   -.446E+02 0.803E+02 -.826E+02   0.413E+02 -.995E+02 0.108E+03   0.335E+01 0.192E+02 -.259E+02   -.355E-03 -.166E-03 0.351E-03
   -.481E+02 0.756E+02 -.103E+03   0.474E+02 -.954E+02 0.131E+03   0.761E+00 0.198E+02 -.282E+02   -.218E-03 0.279E-03 0.252E-04
   0.416E+02 0.838E+02 0.100E+03   -.583E+02 -.957E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   -.946E-04 -.249E-03 -.489E-03
   0.501E+02 0.708E+02 0.104E+03   -.666E+02 -.821E+02 -.129E+03   0.164E+02 0.112E+02 0.256E+02   -.432E-05 -.355E-02 0.971E-03
   0.455E+02 0.811E+02 0.969E+02   -.627E+02 -.912E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.262E-04 -.308E-03 0.460E-03
   -.441E+02 -.758E+02 -.102E+03   0.617E+02 0.849E+02 0.129E+03   -.176E+02 -.910E+01 -.270E+02   -.459E-05 -.417E-04 -.374E-03
   -.500E+02 -.707E+02 -.982E+02   0.677E+02 0.796E+02 0.124E+03   -.178E+02 -.890E+01 -.253E+02   0.126E-03 -.134E-02 0.346E-04
   -.416E+02 -.815E+02 -.101E+03   0.593E+02 0.917E+02 0.129E+03   -.177E+02 -.102E+02 -.279E+02   -.209E-03 0.390E-03 -.356E-03
   -.653E+02 -.238E+02 -.348E+01   0.910E+02 0.429E+02 0.382E+01   -.257E+02 -.191E+02 -.334E+00   -.107E-03 0.243E-04 0.202E-03
   -.748E+02 -.245E+02 -.375E+01   0.101E+03 0.439E+02 0.499E+01   -.259E+02 -.194E+02 -.123E+01   0.130E-03 -.286E-03 0.642E-03
   -.655E+02 -.245E+02 -.182E+01   0.914E+02 0.433E+02 0.226E+01   -.260E+02 -.188E+02 -.445E+00   0.182E-03 0.473E-03 -.370E-03
   0.627E+02 0.251E+02 0.257E+01   -.886E+02 -.440E+02 -.291E+01   0.259E+02 0.189E+02 0.338E+00   0.195E-04 0.136E-03 -.413E-03
   0.752E+02 0.226E+02 0.461E+01   -.993E+02 -.437E+02 -.516E+01   0.241E+02 0.211E+02 0.550E+00   0.317E-03 -.484E-03 -.400E-03
   0.639E+02 0.232E+02 -.743E-01   -.897E+02 -.424E+02 0.128E+00   0.257E+02 0.192E+02 -.550E-01   -.124E-03 0.138E-03 0.662E-03
   0.523E+02 -.411E+02 -.348E+01   -.817E+02 0.538E+02 0.360E+01   0.295E+02 -.127E+02 -.119E+00   0.164E-04 -.114E-03 0.963E-04
   0.536E+02 -.328E+02 -.230E+01   -.831E+02 0.463E+02 0.212E+01   0.294E+02 -.135E+02 0.192E+00   -.312E-03 -.194E-03 0.431E-03
   0.511E+02 -.471E+02 0.112E+01   -.803E+02 0.601E+02 -.608E+00   0.293E+02 -.131E+02 -.521E+00   -.458E-03 -.300E-03 -.682E-03
   -.521E+02 0.475E+02 0.181E+01   0.812E+02 -.602E+02 -.234E+01   -.291E+02 0.127E+02 0.531E+00   -.221E-03 -.176E-03 -.366E-03
   -.590E+02 0.172E+02 0.666E+01   0.898E+02 -.274E+02 -.715E+01   -.308E+02 0.102E+02 0.503E+00   -.672E-03 -.166E-02 0.538E-04
   -.526E+02 0.429E+02 0.415E-02   0.820E+02 -.556E+02 -.109E+00   -.295E+02 0.127E+02 0.109E+00   -.345E-04 0.391E-04 0.832E-03
   0.111E+02 0.663E+02 0.130E+01   -.732E+01 -.981E+02 -.155E+01   -.374E+01 0.318E+02 0.252E+00   -.577E-04 -.488E-04 0.134E-03
   0.209E+01 0.678E+02 0.763E+01   0.275E+01 -.995E+02 -.796E+01   -.483E+01 0.317E+02 0.318E+00   0.922E-03 0.594E-04 -.350E-04
   0.101E+02 0.697E+02 0.259E+01   -.644E+01 -.102E+03 -.264E+01   -.364E+01 0.318E+02 0.481E-01   0.293E-03 -.450E-03 -.494E-03
   -.861E+01 -.705E+02 -.825E+01   0.511E+01 0.103E+03 0.904E+01   0.350E+01 -.321E+02 -.786E+00   -.194E-04 -.233E-03 -.398E-03
   0.662E+01 -.622E+02 -.729E+00   -.133E+02 0.938E+02 0.748E+00   0.666E+01 -.315E+02 -.127E-01   0.660E-03 0.218E-03 -.229E-03
   -.105E+02 -.663E+02 -.370E+01   0.669E+01 0.982E+02 0.415E+01   0.378E+01 -.319E+02 -.445E+00   -.162E-04 -.412E-04 0.834E-03
   -.859E+02 0.129E+02 0.245E+01   0.114E+03 0.191E+01 -.339E+01   -.285E+02 -.148E+02 0.943E+00   -.782E-04 0.147E-03 0.121E-03
   -.823E+02 0.343E+01 0.258E+02   0.110E+03 0.122E+02 -.296E+02   -.279E+02 -.156E+02 0.379E+01   -.554E-04 0.186E-04 0.245E-03
   -.874E+02 0.150E+02 0.983E+00   0.116E+03 -.343E-01 -.155E+01   -.285E+02 -.149E+02 0.572E+00   -.153E-03 -.408E-04 -.138E-03
   0.850E+02 -.140E+02 -.199E+01   -.114E+03 -.819E+00 0.158E+01   0.286E+02 0.148E+02 0.412E+00   -.193E-03 -.114E-03 -.157E-03
   0.637E+02 0.816E+01 -.139E+02   -.899E+02 -.248E+02 0.157E+02   0.262E+02 0.166E+02 -.183E+01   0.213E-03 -.360E-03 -.656E-03
   0.853E+02 -.129E+02 0.119E+01   -.114E+03 -.189E+01 -.151E+01   0.284E+02 0.148E+02 0.325E+00   -.959E-04 0.326E-04 0.822E-03
   0.324E+02 -.805E+02 0.351E+01   -.594E+02 0.977E+02 -.457E+01   0.270E+02 -.172E+02 0.106E+01   -.197E-03 -.114E-03 0.132E-03
   0.357E+02 -.736E+02 0.107E+02   -.630E+02 0.905E+02 -.137E+02   0.273E+02 -.169E+02 0.297E+01   -.555E-04 -.374E-04 0.305E-03
   0.323E+02 -.852E+02 0.340E+01   -.595E+02 0.103E+03 -.421E+01   0.272E+02 -.175E+02 0.822E+00   -.489E-04 -.175E-03 0.111E-03
   -.339E+02 0.838E+02 -.129E+01   0.611E+02 -.101E+03 0.750E+00   -.272E+02 0.176E+02 0.547E+00   -.157E-03 -.134E-03 0.381E-04
   -.518E+02 0.554E+02 -.209E+01   0.797E+02 -.691E+02 0.323E+01   -.279E+02 0.137E+02 -.116E+01   0.185E-03 0.994E-04 -.917E-03
   -.316E+02 0.804E+02 -.150E+01   0.586E+02 -.977E+02 0.149E+01   -.270E+02 0.172E+02 0.131E-01   -.148E-03 -.153E-03 0.736E-03
   0.551E+02 0.676E+02 -.331E+01   -.566E+02 -.997E+02 0.309E+01   0.144E+01 0.321E+02 0.227E+00   0.214E-03 -.758E-05 0.191E-03
   0.681E+02 0.720E+02 -.468E+01   -.710E+02 -.104E+03 0.500E+01   0.286E+01 0.323E+02 -.305E+00   -.537E-03 -.504E-03 0.912E-03
   0.557E+02 0.651E+02 -.292E+01   -.573E+02 -.973E+02 0.350E+01   0.152E+01 0.322E+02 -.562E+00   0.984E-04 0.408E-04 0.213E-03
   -.524E+02 -.668E+02 0.997E+01   0.538E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.216E+01   -.772E-06 -.537E-04 -.220E-03
   -.430E+02 -.625E+02 0.154E+02   0.428E+02 0.939E+02 -.177E+02   0.143E+00 -.314E+02 0.220E+01   -.601E-04 -.809E-03 -.154E-02
   -.546E+02 -.684E+02 0.475E+01   0.560E+02 0.100E+03 -.563E+01   -.138E+01 -.321E+02 0.876E+00   0.266E-03 0.237E-04 0.600E-03
   -.119E+00 0.237E+00 0.291E+02   0.236E+00 0.121E+00 -.620E+02   -.118E+00 -.359E+00 0.329E+02   -.558E-05 -.601E-04 -.359E-03
   -.147E+02 -.344E+02 0.158E+02   0.234E+02 0.542E+02 -.401E+02   -.870E+01 -.198E+02 0.243E+02   0.119E-02 0.233E-02 -.406E-02
   0.194E+01 0.312E+01 0.455E+02   -.206E+01 -.300E+01 -.784E+02   0.113E+00 -.119E+00 0.330E+02   0.548E-04 0.335E-04 0.853E-03
   0.279E+00 -.959E+00 0.267E+02   0.199E+00 0.221E+01 -.594E+02   -.483E+00 -.126E+01 0.328E+02   -.671E-04 -.167E-03 0.458E-03
   0.294E+02 0.629E+02 -.704E+01   -.434E+02 -.101E+03 -.201E+01   0.140E+02 0.377E+02 0.900E+01   0.219E-02 0.434E-02 -.145E-02
   0.158E+00 0.369E+00 0.324E+02   -.204E+00 -.210E+00 -.653E+02   0.457E-01 -.158E+00 0.329E+02   -.117E-04 -.467E-04 0.256E-03
   0.106E+03 0.450E+02 -.861E-01   -.104E+03 -.458E+02 0.127E+00   -.191E+01 0.824E+00 -.378E-01   0.269E-03 -.230E-03 0.201E-03
   0.980E+02 0.346E+02 -.255E+01   -.959E+02 -.351E+02 0.218E+01   -.209E+01 0.550E+00 0.348E+00   -.419E-04 -.580E-03 0.622E-03
   0.111E+03 0.474E+02 0.146E+02   -.109E+03 -.481E+02 -.138E+02   -.183E+01 0.786E+00 -.732E+00   0.473E-03 -.181E-03 -.424E-03
   -.107E+03 -.474E+02 -.313E+01   0.105E+03 0.481E+02 0.272E+01   0.197E+01 -.782E+00 0.406E+00   0.269E-03 -.306E-03 -.374E-03
   -.108E+03 -.587E+02 -.173E+00   0.105E+03 0.578E+02 0.487E+00   0.263E+01 0.874E+00 -.327E+00   -.485E-03 -.110E-02 -.421E-03
   -.108E+03 -.476E+02 0.116E+02   0.106E+03 0.483E+02 -.111E+02   0.199E+01 -.779E+00 -.513E+00   0.412E-03 -.246E-03 0.997E-03
   -.959E+02 0.699E+02 0.151E+01   0.955E+02 -.678E+02 -.147E+01   0.331E+00 -.211E+01 -.364E-01   0.433E-04 0.309E-03 0.202E-03
   -.909E+02 0.585E+02 -.603E+01   0.907E+02 -.568E+02 0.496E+01   0.241E+00 -.177E+01 0.105E+01   0.313E-04 0.665E-03 -.112E-03
   -.970E+02 0.767E+02 0.201E+02   0.969E+02 -.747E+02 -.194E+02   0.103E+00 -.204E+01 -.739E+00   0.261E-04 0.396E-03 -.319E-03
   0.889E+02 -.738E+02 -.176E+01   -.887E+02 0.717E+02 0.149E+01   -.224E+00 0.213E+01 0.275E+00   -.102E-03 0.204E-03 -.385E-03
   0.118E+03 -.498E+02 0.254E+00   -.115E+03 0.478E+02 -.166E-01   -.291E+01 0.203E+01 -.238E+00   0.199E-03 0.758E-03 -.919E-03
   0.954E+02 -.696E+02 0.831E+01   -.951E+02 0.675E+02 -.781E+01   -.320E+00 0.211E+01 -.496E+00   -.839E-04 0.287E-03 0.118E-02
   -.109E+02 -.118E+03 0.260E+01   0.928E+01 0.117E+03 -.251E+01   0.161E+01 0.134E+01 -.901E-01   -.356E-03 -.180E-03 0.211E-03
   0.542E+01 -.106E+03 -.616E+01   -.645E+01 0.105E+03 0.537E+01   0.998E+00 0.147E+01 0.785E+00   -.137E-03 -.161E-03 -.203E-03
   -.841E+01 -.119E+03 0.233E+02   0.677E+01 0.118E+03 -.225E+02   0.163E+01 0.118E+01 -.779E+00   -.444E-03 -.242E-03 -.462E-03
   0.149E+02 0.112E+03 -.769E+01   -.132E+02 -.111E+03 0.719E+01   -.173E+01 -.129E+01 0.506E+00   -.337E-03 -.173E-03 -.293E-03
   -.362E+02 0.118E+03 0.814E+00   0.354E+02 -.115E+03 -.803E+00   0.800E+00 -.335E+01 -.790E-02   0.247E-03 0.862E-04 -.739E-03
   0.119E+02 0.118E+03 0.833E+01   -.102E+02 -.116E+03 -.784E+01   -.164E+01 -.132E+01 -.485E+00   -.305E-03 -.183E-03 0.122E-02
   0.192E+01 0.676E+01 -.637E+02   -.162E+01 -.674E+01 0.633E+02   -.306E+00 -.210E-01 0.464E+00   -.319E-04 -.258E-03 0.138E-04
   -.132E+02 0.189E+01 -.372E+02   0.128E+02 -.194E+01 0.379E+02   0.350E+00 0.374E-01 -.768E+00   0.271E-03 -.205E-03 -.232E-02
   0.179E+01 0.905E+00 -.511E+02   -.174E+01 -.891E+00 0.514E+02   -.590E-01 -.181E-01 -.370E+00   0.240E-05 -.850E-04 0.996E-03
   0.324E+01 0.153E+02 0.386E+02   -.315E+01 -.150E+02 -.394E+02   -.107E+00 -.343E+00 0.753E+00   -.172E-04 0.519E-04 -.303E-03
   0.285E+01 -.831E+01 0.656E+02   -.313E+01 0.831E+01 -.647E+02   0.272E+00 -.307E-02 -.893E+00   -.117E-03 -.677E-04 -.161E-02
   -.580E+00 -.512E+00 0.528E+02   0.590E+00 0.509E+00 -.528E+02   -.114E-01 0.464E-02 -.834E-01   0.121E-05 0.976E-04 0.931E-03
   0.477E+01 0.107E+01 -.631E+02   -.463E+01 -.108E+01 0.628E+02   -.140E+00 0.990E-04 0.218E+00   0.114E-04 -.108E-04 -.468E-03
   0.876E+01 -.194E+02 -.543E+02   -.907E+01 0.192E+02 0.537E+02   0.305E+00 0.272E+00 0.622E+00   -.269E-04 -.204E-03 0.889E-03
   0.265E+01 -.776E-01 -.407E+02   -.260E+01 0.795E-01 0.416E+02   -.489E-01 -.950E-02 -.902E+00   -.556E-04 0.796E-04 0.814E-03
   -.624E+01 0.318E+01 0.425E+02   0.619E+01 -.317E+01 -.429E+02   0.479E-01 -.167E-01 0.456E+00   -.857E-04 0.290E-05 -.342E-03
   -.154E+02 0.257E+02 0.397E+02   0.154E+02 -.255E+02 -.406E+02   0.443E-01 -.184E+00 0.927E+00   0.211E-03 -.353E-03 0.972E-03
   -.366E+01 -.149E+01 0.667E+02   0.356E+01 0.151E+01 -.661E+02   0.102E+00 -.182E-01 -.613E+00   0.787E-04 -.662E-04 0.732E-03
   0.102E+02 0.411E+02 0.130E+00   -.112E+02 -.404E+02 0.157E-01   0.101E+01 -.767E+00 -.144E+00   0.122E-04 0.344E-03 0.105E-03
   0.829E+01 0.331E+02 0.103E+02   -.943E+01 -.325E+02 -.102E+02   0.116E+01 -.606E+00 -.630E-01   -.329E-03 0.398E-03 0.547E-03
   0.851E+01 0.440E+02 -.110E+01   -.950E+01 -.431E+02 0.156E+01   0.999E+00 -.869E+00 -.469E+00   -.169E-03 0.638E-03 -.379E-03
   -.674E+01 -.431E+02 -.738E-01   0.773E+01 0.422E+02 -.467E-01   -.995E+00 0.821E+00 0.120E+00   0.252E-04 0.403E-03 -.230E-03
   -.201E+02 -.349E+02 -.279E+01   0.219E+02 0.338E+02 0.271E+01   -.179E+01 0.105E+01 0.840E-01   -.501E-03 0.346E-03 -.358E-03
   -.979E+01 -.412E+02 0.114E+01   0.108E+02 0.404E+02 -.754E+00   -.102E+01 0.750E+00 -.387E+00   0.448E-04 0.393E-03 0.564E-03
   -.410E+02 -.130E+02 0.272E+00   0.408E+02 0.118E+02 -.127E+00   0.185E+00 0.130E+01 -.141E+00   -.308E-03 -.134E-03 0.518E-04
   -.409E+02 -.126E+02 0.600E+01   0.407E+02 0.114E+02 -.635E+01   0.148E+00 0.121E+01 0.358E+00   0.310E-04 -.124E-03 0.316E-03
   -.432E+02 -.138E+02 -.127E+01   0.429E+02 0.126E+02 0.194E+01   0.353E+00 0.121E+01 -.669E+00   -.385E-03 -.324E-03 -.431E-03
   0.409E+02 0.144E+02 0.171E+01   -.407E+02 -.131E+02 -.172E+01   -.249E+00 -.124E+01 0.993E-02   -.290E-03 -.126E-03 -.240E-03
   0.492E+02 0.194E+01 0.487E+00   -.492E+02 0.198E+00 -.386E+00   -.749E-01 -.212E+01 -.111E+00   0.742E-04 -.395E-03 -.166E-03
   0.412E+02 0.122E+02 0.567E+00   -.410E+02 -.109E+02 -.242E+00   -.144E+00 -.128E+01 -.326E+00   -.380E-03 -.166E-03 0.616E-03
   0.316E+02 -.281E+02 -.151E+01   -.305E+02 0.286E+02 0.166E+01   -.116E+01 -.497E+00 -.155E+00   0.337E-03 -.153E-03 0.729E-04
   0.308E+02 -.246E+02 -.358E+01   -.302E+02 0.248E+02 0.303E+01   -.658E+00 -.287E+00 0.557E+00   0.386E-03 -.225E-04 0.151E-03
   0.322E+02 -.336E+02 0.176E+01   -.310E+02 0.340E+02 -.114E+01   -.125E+01 -.393E+00 -.629E+00   0.483E-03 -.156E-03 -.240E-03
   -.301E+02 0.282E+02 0.278E-01   0.288E+02 -.288E+02 -.133E+00   0.126E+01 0.606E+00 0.105E+00   0.351E-03 -.141E-03 -.179E-03
   -.198E+02 0.138E+02 0.936E+01   0.191E+02 -.149E+02 -.824E+01   0.612E+00 0.109E+01 -.111E+01   0.553E-03 0.394E-03 -.327E-03
   -.318E+02 0.288E+02 0.549E+00   0.306E+02 -.293E+02 -.956E-01   0.118E+01 0.491E+00 -.451E+00   0.355E-03 -.177E-03 0.547E-03
   0.116E+01 0.195E+01 -.753E+02   -.130E+01 -.223E+01 0.832E+02   0.122E+00 0.274E+00 -.784E+01   0.753E-05 0.432E-05 0.573E-04
   -.552E+01 -.162E+02 -.716E+02   0.666E+01 0.193E+02 0.789E+02   -.114E+01 -.312E+01 -.735E+01   0.912E-04 0.153E-03 -.489E-03
   -.129E+00 0.216E+00 -.754E+02   0.141E+00 -.248E+00 0.832E+02   -.129E-01 0.292E-01 -.784E+01   0.116E-05 -.698E-05 0.134E-03
   0.240E+00 0.750E+00 -.753E+02   -.274E+00 -.830E+00 0.832E+02   0.319E-01 0.775E-01 -.785E+01   0.115E-05 -.101E-04 -.548E-04
   -.103E+02 -.247E+02 0.493E+02   0.121E+02 0.298E+02 -.547E+02   -.181E+01 -.488E+01 0.534E+01   0.378E-04 -.150E-04 0.200E-03
   0.453E-01 0.808E+00 -.743E+02   -.377E-01 -.886E+00 0.821E+02   -.116E-01 0.712E-01 -.785E+01   0.235E-05 -.550E-05 0.474E-05
   0.144E+02 0.292E+02 -.591E+02   -.164E+02 -.337E+02 0.651E+02   0.206E+01 0.466E+01 -.593E+01   -.161E-04 -.918E-04 0.183E-03
 -----------------------------------------------------------------------------------------------
   -.205E+01 -.125E+02 -.123E+03   -.107E-13 0.924E-13 0.355E-12   0.205E+01 0.125E+02 0.123E+03   0.190E-02 -.642E-02 -.219E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84581      0.70605      0.42744        -0.001846      0.001505      0.000749
      2.69460      0.61613      7.40602         0.017981      0.005388     -0.011924
      2.84475      0.68802     14.24405         0.006574      0.000244      0.004993
      1.89637      7.54604      6.38683         0.003146     -0.002811     -0.009953
      2.04562      7.57010     13.26890         0.020331     -0.003754     -0.002725
      1.89265      7.55944     20.20773         0.003813      0.001011     -0.000943
      7.57156      2.12706      0.44071        -0.002422     -0.000994      0.001782
      7.69526      2.08558      7.41694        -0.010489      0.004918     -0.009710
      7.50012      2.12291     14.27084        -0.018769      0.005933      0.004542
     -2.65799      6.12993      6.35707        -0.015077     -0.002475     -0.003699
     -2.85418      6.22548     13.24248        -0.010133     -0.000784     -0.006869
     -2.71158      6.14266     20.19496        -0.006693     -0.000652     -0.002137
      3.95404      5.46910      0.42210        -0.000060     -0.004878     -0.000944
      3.95429      5.40496      7.33021        -0.008929     -0.034889     -0.007467
      3.93565      5.38888     14.22437        -0.003126     -0.030436     -0.014352
      0.84215      2.93701      6.42910        -0.001215     -0.007504     -0.005465
      0.77660      2.71816     13.33697        -0.004732      0.011561      0.014002
      0.83865      2.89198     20.22097         0.001847      0.004545      0.004495
      1.94174      7.62627      3.89055        -0.009828     -0.005634     -0.004112
      1.92486      7.55010     10.77708         0.028212      0.007435      0.003544
      1.92853      7.59307     17.70620        -0.005258     -0.000044      0.003727
      2.93129      0.74193      2.92985        -0.001215     -0.001495      0.004280
      3.00627      0.74182      9.88806         0.015306     -0.011326     -0.004194
      2.89725      0.69928     16.74604         0.002823     -0.007810      0.011402
     -2.71497      6.16473      3.85864         0.003189     -0.006636      0.000607
     -2.71921      6.16678     10.75433        -0.023498      0.007652     -0.003575
     -2.73727      6.15117     17.69208        -0.000471     -0.002668      0.002574
      7.47048      2.17013      2.94026        -0.003499     -0.003432      0.005307
      7.35047      2.20316      9.88745        -0.012610     -0.008128     -0.004161
      7.45907      2.15900     16.76895        -0.002328     -0.004245      0.013221
      0.83733      2.74447      3.92588        -0.004860     -0.004353     -0.000180
      0.75243      2.49893     10.88793        -0.005274     -0.082758      0.022683
      0.82052      2.81162     17.72211         0.001204     -0.002867      0.010097
      3.97037      5.43104      2.92429         0.000031      0.003822      0.002476
      3.96498      5.44237      9.84040         0.005869     -0.017875     -0.000703
      3.95483      5.43259     16.73273         0.001828      0.018943     -0.004112
     -0.82843      4.04044      1.69338        -0.009644     -0.005653      0.004343
     -0.83587      4.03973      8.68936        -0.007385     -0.013595      0.009643
     -0.85236      4.02148     15.50448        -0.022228     -0.007653      0.003245
      5.64240      4.26998      5.10488        -0.014160     -0.008915     -0.003505
      5.65633      4.22164     12.00535        -0.000049     -0.014623     -0.002061
      5.62696      4.25458     18.94196        -0.012827     -0.005990     -0.000906
      1.72322      5.54639      1.68194         0.006380     -0.006712      0.001233
      1.72237      5.56976      8.59598         0.007415     -0.005372      0.004482
      1.71126      5.52172     15.48926         0.013230     -0.015633     -0.007594
      3.07136      2.75035      5.15441         0.004178     -0.009032     -0.003341
      3.03474      2.67637     12.06152        -0.001023     -0.046602      0.012021
      3.06946      2.75643     18.94533         0.010688     -0.006123      0.004652
     -0.84737      7.01247      1.65949        -0.001857      0.007584      0.000017
     -0.83962      7.00300      8.58689         0.020134      0.008331     -0.014427
     -0.86870      6.97924     15.46926         0.005531      0.009967     -0.003914
      5.67498      1.31322      5.17485        -0.002709      0.005666     -0.000907
      5.65393      1.25289     12.06186         0.013250      0.004647      0.006328
      5.64471      1.28860     18.96172        -0.001829      0.009920      0.005368
      5.04100      1.05095      1.62014         0.001886      0.001887      0.001236
      4.98900      1.06337      8.42073         0.014078      0.006971     -0.006015
      5.02491      1.01874     15.44887         0.009887      0.001345      0.008525
     -0.23906      7.27991      5.11366         0.000393     -0.000899      0.005962
     -0.15514      7.18921     12.12010         0.022084     -0.000998     -0.006485
     -0.24385      7.24986     18.92755         0.003928      0.001632      0.007606
      6.16347      3.85256      1.62481        -0.006091     -0.000247      0.003380
      6.16766      3.84501      8.45406        -0.007732      0.002561     -0.000449
      6.13904      3.85474     15.46410        -0.014955      0.005721      0.016716
     -1.34703      4.43178      5.08136        -0.009121     -0.001783      0.009679
     -1.37390      4.53467     12.09422        -0.004188      0.012275     -0.018151
     -1.36585      4.44384     18.93116        -0.007661      0.001012      0.003720
      3.16384      3.42224      1.65872         0.001584     -0.005505      0.006268
      3.10843      3.41260      8.62456        -0.016098     -0.016592      0.015781
      3.14389      3.39141     15.50526         0.003036     -0.012887      0.022929
      1.62718      4.87043      5.05303        -0.003235     -0.009695      0.001699
      1.52779      4.70846     11.96545         0.002177     -0.041522     -0.045441
      1.62751      4.87852     18.90964         0.003017     -0.005297      0.000225
      0.01408      0.01465      1.90534        -0.000829     -0.001007      0.003868
      4.71444      8.16328      8.90955         0.006206      0.019678     -0.106560
      4.76807      8.27598     15.72896        -0.000112      0.000382      0.014823
      0.01252     -0.00171      5.37396        -0.004887     -0.005982      0.004363
      9.57389      0.05699     12.08797         0.042925      0.084755     -0.047293
      0.00634      0.01063     19.16720        -0.000272      0.000604      0.003561
      1.20506      2.08625      1.67137        -0.001250     -0.000904      0.003409
      1.12146      1.99602      8.57550         0.004331     -0.001282     -0.018004
      1.19922      2.05744     15.56629         0.001657     -0.007512      0.011648
      3.58130      6.21110      5.09159        -0.005145     -0.005572      0.001862
      3.50397      6.02910     12.04790         0.006712      0.001759     -0.013856
      3.58454      6.20921     18.95366        -0.000713     -0.000186      0.000220
      7.17257      0.01642      1.65919        -0.001029     -0.002576      0.001325
      7.10981      0.01824      8.52775         0.000835     -0.008617     -0.014727
      7.16548      0.00393     15.52771         0.003937     -0.001763      0.004532
      2.39354      0.01694      5.08930        -0.003955     -0.005762      0.003235
      2.64449     -0.01037     12.04002         0.005354     -0.001819     -0.000594
      2.40038      0.00612     18.95909         0.000485     -0.003768      0.004336
     -3.57014      6.21460      1.64762         0.000131     -0.000728      0.001929
     -3.49638      6.19415      8.48534        -0.037011     -0.006181     -0.006680
      5.96180      6.21487     15.50862        -0.000033      0.003666     -0.000319
     -1.18594      2.06770      5.10693        -0.003116     -0.004037      0.004141
      8.02651      2.29040     12.06349        -0.046283      0.009214      0.001768
     -1.19180      2.08290     18.96918         0.001286      0.001395      0.005616
      0.03394      5.50201      6.82643        -0.002387     -0.007138      0.002015
      0.02071      5.46632     13.82914         0.004506     -0.017180     -0.005391
      0.01844      5.51937     20.68875         0.000292     -0.003924      0.003648
      4.74192      2.85674      6.79230        -0.007392      0.000331      0.000275
      4.73943      2.77108     13.79077        -0.005972     -0.001840      0.010999
      4.77364      2.78316     20.66324        -0.001098      0.001248      0.005517
      4.80121      2.75756      3.38273        -0.000503     -0.005211      0.001728
      4.76159      2.72156     10.25448        -0.005064     -0.010195     -0.002460
      4.79107      2.74874     17.25473         0.001911     -0.007526      0.008061
     -0.00008      5.56193      3.36314        -0.004253     -0.000135      0.003648
     -0.00297      5.58402     10.28015        -0.003871      0.008545     -0.009025
     -0.01092      5.52790     17.23491        -0.000366      0.000287     -0.001115
      3.68771      0.27092      1.65839         0.000226     -0.016696      0.001586
      3.66009      0.25571      8.56252         0.014635     -0.017127     -0.007946
      3.67166      0.24005     15.48631         0.008563     -0.031996     -0.001758
      1.11920      8.05090      5.13730        -0.002243     -0.021719     -0.000385
      1.18085      8.00245     12.05987         0.020601     -0.016635      0.000074
      1.10958      8.03036     18.95546         0.001425     -0.022008      0.002889
      7.51459      3.06939      1.67475         0.010220      0.007597      0.003281
      7.51174      3.06710      8.59999         0.004900      0.006612      0.000738
      7.48250      3.06265     15.51379         0.016942      0.022133      0.001263
     -2.69131      5.22592      5.09396         0.010816      0.008702      0.003850
     -2.75412      5.27799     12.02393         0.002734      0.012220     -0.009088
     -2.71826      5.22674     18.94411         0.014303      0.011697     -0.000995
      3.16782      4.98454      1.67287        -0.014668      0.005566      0.001983
      3.15289      4.97511      8.58935        -0.020142     -0.010044      0.007450
      3.15370      4.95269     15.50109        -0.028270      0.003516     -0.008188
      1.62384      3.30931      5.13667        -0.017840      0.001688     -0.000359
      1.55665      3.14618     12.06517        -0.017087     -0.025617      0.009233
      1.62488      3.31681     18.95480        -0.018331      0.008364      0.002841
     -4.77850      8.23604      6.35173        -0.009788     -0.009601      0.007222
      0.17062      0.46572     12.97064         0.001354      0.056328     -0.019422
      0.00794      0.00669     20.14633        -0.000853     -0.002559     -0.004504
      0.01016      0.00464      2.88370        -0.002490     -0.002857     -0.004301
      0.27278      0.74068     11.40084         0.052705      0.169614      0.024999
      4.76985      8.26784     16.70849        -0.003960     -0.006520      0.018613
      4.45773      7.57944      9.65278         0.071317      0.185619      0.035302
 -----------------------------------------------------------------------------------
    total drift:                                0.001812     -0.002817     -0.003207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.52277063 eV

  energy  without entropy=     -941.52277063  energy(sigma->0) =     -941.52277063
 
 d Force = 0.5148106E-02[ 0.497E-02, 0.532E-02]  d Energy = 0.5161256E-02-0.131E-04
 d Force =-0.2997907E+00[-0.303E+00,-0.296E+00]  d Ewald  =-0.2997875E+00-0.320E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.08: real time    0.08


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.81131     -4.53440     -0.31909
     -4.53440    -51.42749     -0.86819
     -0.31909     -0.86819    -49.13445
  FORCES: max atom, RMS     0.201957    0.033183
  FORCE total and by dimension    0.382685    0.185619
  Stress total and by dimension   86.512180   51.427494
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.707E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5421
 eigenvalue spectrum of G is  0.0252  1.0590


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.89 KBytes
  max/ min on nodes  :       5756.16       4785.43

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.21: real time   10.26


----------------------------------------- Iteration   55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.62: real time    1.62
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.73: real time    1.73

 eigenvalue-minimisations  :  4500
 total energy-change (2. order) :-0.1372285E-02  (-0.4442485E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8760458 magnetization 

 Broyden mixing:
  rms(total) = 0.97733E-02    rms(broyden)= 0.97588E-02
  rms(prec ) = 0.98833E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.42214054
  -Hartree energ DENC   =    -17302.83194131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85373082
  PAW double counting   =    101757.58745753  -101753.91030261
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86934721
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52414285 eV

  energy without entropy =     -941.52414285  energy(sigma->0) =     -941.52414285


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1082190E-03  (-0.1385384E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8760488 magnetization 

 Broyden mixing:
  rms(total) = 0.33174E-02    rms(broyden)= 0.33119E-02
  rms(prec ) = 0.35168E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1480
  1.1480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.42214054
  -Hartree energ DENC   =    -17302.84199678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85432449
  PAW double counting   =    101757.68827334  -101754.01075968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.86035238
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52425107 eV

  energy without entropy =     -941.52425107  energy(sigma->0) =     -941.52425107


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4275
 total energy-change (2. order) : 0.2421621E-04  (-0.5454956E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8760477 magnetization 

 Broyden mixing:
  rms(total) = 0.17408E-02    rms(broyden)= 0.17398E-02
  rms(prec ) = 0.18663E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5938
  0.9878  2.1998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.42214054
  -Hartree energ DENC   =    -17302.84582548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85450600
  PAW double counting   =    101757.65729107  -101753.97957264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85688574
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52422685 eV

  energy without entropy =     -941.52422685  energy(sigma->0) =     -941.52422685


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3858
 total energy-change (2. order) : 0.6817441E-05  (-0.3907450E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8760437 magnetization 

 Broyden mixing:
  rms(total) = 0.43329E-03    rms(broyden)= 0.43222E-03
  rms(prec ) = 0.47641E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4742
  2.2397  1.0914  1.0914

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.42214054
  -Hartree energ DENC   =    -17302.84900036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85462371
  PAW double counting   =    101757.59747405  -101753.91964012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85393725
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52422003 eV

  energy without entropy =     -941.52422003  energy(sigma->0) =     -941.52422003


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  3720
 total energy-change (2. order) : 0.6229675E-06  (-0.4872528E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8760437 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.42214054
  -Hartree energ DENC   =    -17302.84933600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85463541
  PAW double counting   =    101757.57821029  -101753.90045123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85353781
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52421941 eV

  energy without entropy =     -941.52421941  energy(sigma->0) =     -941.52421941


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2391       2 -71.5729       3 -71.5840       4 -71.3441       5 -71.8289
       6 -71.2540       7 -71.2264       8 -71.5504       9 -71.6423      10 -71.3644
      11 -71.7335      12 -71.2551      13 -71.2410      14 -71.5031      15 -71.6297
      16 -71.3182      17 -71.8160      18 -71.2530      19 -71.2963      20 -71.8281
      21 -71.3343      22 -71.2163      23 -71.6198      24 -71.4596      25 -71.3265
      26 -71.7590      27 -71.3255      28 -71.2058      29 -71.6776      30 -71.4777
      31 -71.2876      32 -72.0046      33 -71.3522      34 -71.2148      35 -71.6418
      36 -71.4720      37 -71.4525      38 -71.8131      39 -71.7795      40 -71.5684
      41 -72.0664      42 -71.5220      43 -71.4562      44 -71.7341      45 -71.7979
      46 -71.5733      47 -72.0159      48 -71.5278      49 -71.4628      50 -71.8126
      51 -71.7568      52 -71.5362      53 -72.1320      54 -71.5211      55 -71.4341
      56 -71.7977      57 -71.7200      58 -71.5191      59 -72.1789      60 -71.5027
      61 -71.4225      62 -71.7883      63 -71.7324      64 -71.5333      65 -72.0916
      66 -71.5018      67 -71.4322      68 -71.7169      69 -71.7490      70 -71.5325
      71 -72.1331      72 -71.5071      73 -70.9059      74 -71.2153      75 -71.1778
      76 -71.0106      77 -74.3941      78 -70.9691      79 -44.3182      80 -44.8542
      81 -44.5053      82 -44.4239      83 -45.2273      84 -44.3933      85 -44.3139
      86 -44.6003      87 -44.5712      88 -44.4289      89 -45.0044      90 -44.3749
      91 -44.3085      92 -44.6732      93 -44.5877      94 -44.4246      95 -45.1079
      96 -44.3709      97 -44.8755      98 -45.0402      99 -44.6522     100 -44.6858
     101 -45.0323     102 -44.5700     103 -44.6904     104 -45.1278     105 -44.7938
     106 -44.5846     107 -45.0020     108 -44.7325     109 -86.2722     110 -86.6305
     111 -86.5638     112 -86.3604     113 -86.9113     114 -86.3384     115 -86.2649
     116 -86.6382     117 -86.5866     118 -86.3785     119 -86.8392     120 -86.3367
     121 -86.2717     122 -86.5909     123 -86.5925     124 -86.3671     125 -86.9391
     126 -86.3439     127 -35.7234     128 -38.0514     129 -35.6792     130 -35.6338
     131 -37.6243     132 -35.8679     133 -36.0342
 
 
 
 E-fermi :   2.2792     XC(G=0): -10.0041     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3465      2.00000
      2     -36.2561      2.00000
      3     -36.2350      2.00000
      4     -36.1641      2.00000
      5     -36.1508      2.00000
      6     -36.1480      2.00000
      7     -36.1249      2.00000
      8     -35.9812      2.00000
      9     -35.9630      2.00000
     10     -35.9067      2.00000
     11     -35.8511      2.00000
     12     -35.8177      2.00000
     13     -35.7997      2.00000
     14     -35.7960      2.00000
     15     -35.7639      2.00000
     16     -35.7307      2.00000
     17     -35.7123      2.00000
     18     -35.7037      2.00000
     19     -35.6983      2.00000
     20     -35.6886      2.00000
     21     -35.6393      2.00000
     22     -35.5522      2.00000
     23     -35.5482      2.00000
     24     -35.5465      2.00000
     25     -35.5174      2.00000
     26     -35.5002      2.00000
     27     -35.4961      2.00000
     28     -35.4418      2.00000
     29     -35.4378      2.00000
     30     -35.4332      2.00000
     31     -19.1364      2.00000
     32     -18.6490      2.00000
     33     -18.5668      2.00000
     34     -18.4952      2.00000
     35     -18.3592      2.00000
     36     -18.3341      2.00000
     37     -18.3157      2.00000
     38     -18.2753      2.00000
     39     -18.2333      2.00000
     40     -18.2154      2.00000
     41     -18.1026      2.00000
     42     -18.0746      2.00000
     43     -18.0481      2.00000
     44     -18.0357      2.00000
     45     -18.0146      2.00000
     46     -18.0120      2.00000
     47     -17.9658      2.00000
     48     -17.8873      2.00000
     49     -17.8820      2.00000
     50     -17.6840      2.00000
     51     -17.5965      2.00000
     52     -17.5366      2.00000
     53     -17.5091      2.00000
     54     -17.5004      2.00000
     55     -17.4435      2.00000
     56     -17.4263      2.00000
     57     -17.3910      2.00000
     58     -17.3667      2.00000
     59     -17.3597      2.00000
     60     -17.3506      2.00000
     61     -17.3070      2.00000
     62     -17.2986      2.00000
     63     -17.2873      2.00000
     64     -17.2714      2.00000
     65     -17.2503      2.00000
     66     -17.2224      2.00000
     67     -17.1996      2.00000
     68     -17.1983      2.00000
     69     -17.1912      2.00000
     70     -17.1646      2.00000
     71     -17.1541      2.00000
     72     -17.1379      2.00000
     73     -17.1152      2.00000
     74     -17.1135      2.00000
     75     -17.0801      2.00000
     76     -17.0716      2.00000
     77     -17.0663      2.00000
     78     -17.0581      2.00000
     79     -17.0491      2.00000
     80     -17.0465      2.00000
     81     -17.0295      2.00000
     82     -17.0244      2.00000
     83     -17.0172      2.00000
     84     -17.0000      2.00000
     85     -16.9819      2.00000
     86     -16.9694      2.00000
     87     -16.9657      2.00000
     88     -16.9473      2.00000
     89     -16.9450      2.00000
     90     -16.9424      2.00000
     91     -16.9319      2.00000
     92     -16.9131      2.00000
     93     -16.9059      2.00000
     94     -16.8953      2.00000
     95     -16.8776      2.00000
     96     -16.8651      2.00000
     97     -16.8648      2.00000
     98     -16.8540      2.00000
     99     -16.8506      2.00000
    100     -16.8404      2.00000
    101     -16.8290      2.00000
    102     -16.8220      2.00000
    103     -16.8150      2.00000
    104     -16.8007      2.00000
    105     -16.7876      2.00000
    106     -16.7775      2.00000
    107     -16.7657      2.00000
    108     -16.7636      2.00000
    109     -16.7574      2.00000
    110     -16.7505      2.00000
    111     -16.7310      2.00000
    112     -16.7205      2.00000
    113     -16.7007      2.00000
    114     -16.6938      2.00000
    115     -16.6915      2.00000
    116     -16.6821      2.00000
    117     -16.6772      2.00000
    118     -16.6742      2.00000
    119     -16.6614      2.00000
    120     -16.6593      2.00000
    121     -16.6397      2.00000
    122     -16.6288      2.00000
    123     -16.6015      2.00000
    124     -16.5984      2.00000
    125     -16.5817      2.00000
    126     -16.5753      2.00000
    127     -16.5636      2.00000
    128     -16.5610      2.00000
    129     -16.5489      2.00000
    130     -16.5440      2.00000
    131     -16.5392      2.00000
    132     -16.4758      2.00000
    133     -16.4695      2.00000
    134     -16.4499      2.00000
    135     -16.4300      2.00000
    136     -16.4273      2.00000
    137     -16.4041      2.00000
    138     -16.3516      2.00000
    139     -16.3458      2.00000
    140     -15.7613      2.00000
    141     -15.6949      2.00000
    142     -15.6825      2.00000
    143     -15.6643      2.00000
    144     -15.5721      2.00000
    145     -15.5124      2.00000
    146     -15.4777      2.00000
    147     -15.4533      2.00000
    148     -15.4202      2.00000
    149     -15.4048      2.00000
    150     -15.3901      2.00000
    151     -15.3694      2.00000
    152     -15.3672      2.00000
    153     -15.3592      2.00000
    154     -15.3468      2.00000
    155     -15.3088      2.00000
    156     -15.2873      2.00000
    157     -15.2777      2.00000
    158     -15.2430      2.00000
    159     -15.2325      2.00000
    160     -15.2006      2.00000
    161     -15.1954      2.00000
    162     -15.1865      2.00000
    163     -15.1792      2.00000
    164     -15.1742      2.00000
    165     -15.1660      2.00000
    166     -15.1552      2.00000
    167     -15.1439      2.00000
    168     -15.1310      2.00000
    169     -15.1234      2.00000
    170     -15.0943      2.00000
    171     -15.0891      2.00000
    172     -15.0681      2.00000
    173     -15.0602      2.00000
    174     -15.0589      2.00000
    175     -15.0217      2.00000
    176     -14.9877      2.00000
    177     -14.9736      2.00000
    178     -14.9700      2.00000
    179     -14.9573      2.00000
    180     -14.9524      2.00000
    181     -14.9403      2.00000
    182     -14.9346      2.00000
    183     -14.9328      2.00000
    184     -14.9315      2.00000
    185     -14.8949      2.00000
    186     -14.8565      2.00000
    187     -14.8541      2.00000
    188     -14.8389      2.00000
    189     -14.8343      2.00000
    190     -14.8273      2.00000
    191     -14.7805      2.00000
    192     -14.7625      2.00000
    193     -14.7583      2.00000
    194     -14.7446      2.00000
    195     -14.7250      2.00000
    196     -14.5756      2.00000
    197     -14.5368      2.00000
    198     -14.4544      2.00000
    199      -6.8371      2.00000
    200      -5.5191      2.00000
    201      -5.2769      2.00000
    202      -5.2098      2.00000
    203      -5.1643      2.00000
    204      -5.1144      2.00000
    205      -4.9892      2.00000
    206      -4.9565      2.00000
    207      -4.9427      2.00000
    208      -4.9246      2.00000
    209      -4.9117      2.00000
    210      -4.8155      2.00000
    211      -4.7383      2.00000
    212      -4.7316      2.00000
    213      -4.6793      2.00000
    214      -4.6694      2.00000
    215      -4.6455      2.00000
    216      -4.5918      2.00000
    217      -4.5880      2.00000
    218      -3.6531      2.00000
    219      -3.3502      2.00000
    220      -3.3214      2.00000
    221      -3.2324      2.00000
    222      -3.1642      2.00000
    223      -3.0879      2.00000
    224      -3.0833      2.00000
    225      -3.0667      2.00000
    226      -3.0634      2.00000
    227      -3.0330      2.00000
    228      -3.0043      2.00000
    229      -2.9531      2.00000
    230      -2.9363      2.00000
    231      -2.9108      2.00000
    232      -2.8917      2.00000
    233      -2.8581      2.00000
    234      -2.8501      2.00000
    235      -2.8373      2.00000
    236      -2.8341      2.00000
    237      -2.8188      2.00000
    238      -2.8089      2.00000
    239      -2.7902      2.00000
    240      -2.7821      2.00000
    241      -2.7595      2.00000
    242      -2.7491      2.00000
    243      -2.7287      2.00000
    244      -2.7175      2.00000
    245      -2.6683      2.00000
    246      -2.6625      2.00000
    247      -2.6553      2.00000
    248      -2.6336      2.00000
    249      -2.6284      2.00000
    250      -2.6125      2.00000
    251      -2.6031      2.00000
    252      -2.5708      2.00000
    253      -2.5600      2.00000
    254      -2.5322      2.00000
    255      -2.5295      2.00000
    256      -2.5212      2.00000
    257      -2.4739      2.00000
    258      -2.4617      2.00000
    259      -2.4489      2.00000
    260      -2.4421      2.00000
    261      -2.3687      2.00000
    262      -2.3579      2.00000
    263      -2.3515      2.00000
    264      -2.3480      2.00000
    265      -2.3335      2.00000
    266      -2.3110      2.00000
    267      -2.2947      2.00000
    268      -2.2851      2.00000
    269      -2.2823      2.00000
    270      -2.2047      2.00000
    271      -2.1971      2.00000
    272      -2.1913      2.00000
    273      -2.1675      2.00000
    274      -2.1662      2.00000
    275      -2.1169      2.00000
    276      -1.9653      2.00000
    277      -1.6821      2.00000
    278      -1.6525      2.00000
    279      -1.3435      2.00000
    280      -1.2672      2.00000
    281      -1.1077      2.00000
    282      -1.0863      2.00000
    283      -1.0360      2.00000
    284      -1.0067      2.00000
    285      -0.9293      2.00000
    286      -0.9008      2.00000
    287      -0.8795      2.00000
    288      -0.8547      2.00000
    289      -0.8400      2.00000
    290      -0.8183      2.00000
    291      -0.7591      2.00000
    292      -0.7575      2.00000
    293      -0.7291      2.00000
    294      -0.7031      2.00000
    295      -0.6857      2.00000
    296      -0.6667      2.00000
    297      -0.6387      2.00000
    298      -0.6230      2.00000
    299      -0.6039      2.00000
    300      -0.5908      2.00000
    301      -0.5857      2.00000
    302      -0.5723      2.00000
    303      -0.5360      2.00000
    304      -0.5250      2.00000
    305      -0.5182      2.00000
    306      -0.5099      2.00000
    307      -0.4514      2.00000
    308      -0.4359      2.00000
    309      -0.4197      2.00000
    310      -0.4109      2.00000
    311      -0.4103      2.00000
    312      -0.3989      2.00000
    313      -0.3971      2.00000
    314      -0.3782      2.00000
    315      -0.3643      2.00000
    316      -0.3526      2.00000
    317      -0.3074      2.00000
    318      -0.2925      2.00000
    319      -0.2814      2.00000
    320      -0.2754      2.00000
    321      -0.2499      2.00000
    322      -0.2411      2.00000
    323      -0.2366      2.00000
    324      -0.2321      2.00000
    325      -0.1797      2.00000
    326      -0.1770      2.00000
    327      -0.1514      2.00000
    328      -0.1271      2.00000
    329      -0.1096      2.00000
    330      -0.0998      2.00000
    331      -0.0965      2.00000
    332      -0.0865      2.00000
    333      -0.0720      2.00000
    334      -0.0676      2.00000
    335      -0.0370      2.00000
    336       0.0005      2.00000
    337       0.0060      2.00000
    338       0.0201      2.00000
    339       0.0852      2.00000
    340       0.1064      2.00000
    341       0.1191      2.00000
    342       0.1257      2.00000
    343       0.1418      2.00000
    344       0.1580      2.00000
    345       0.1906      2.00000
    346       0.2087      2.00000
    347       0.2210      2.00000
    348       0.2351      2.00000
    349       0.2571      2.00000
    350       0.2641      2.00000
    351       0.2789      2.00000
    352       0.2881      2.00000
    353       0.3028      2.00000
    354       0.3173      2.00000
    355       0.3704      2.00000
    356       0.3711      2.00000
    357       0.4009      2.00000
    358       0.4050      2.00000
    359       0.4211      2.00000
    360       0.4316      2.00000
    361       0.4445      2.00000
    362       0.4500      2.00000
    363       0.5203      2.00000
    364       0.5224      2.00000
    365       0.5683      2.00000
    366       0.6472      2.00000
    367       0.6502      2.00000
    368       0.7637      2.00000
    369       0.7774      2.00000
    370       0.8494      2.00000
    371       0.8885      2.00000
    372       0.8956      2.00000
    373       0.9326      2.00000
    374       0.9659      2.00000
    375       0.9896      2.00000
    376       1.0091      2.00000
    377       1.0350      2.00000
    378       1.0402      2.00000
    379       1.0556      2.00000
    380       1.0869      2.00000
    381       1.1037      2.00000
    382       1.1212      2.00000
    383       1.1334      2.00000
    384       1.1546      2.00000
    385       1.1628      2.00000
    386       1.1666      2.00000
    387       1.2055      2.00000
    388       1.2212      2.00000
    389       1.2383      2.00000
    390       1.2464      2.00000
    391       1.2541      2.00000
    392       1.2709      2.00000
    393       1.2850      2.00000
    394       1.2892      2.00000
    395       1.3290      2.00000
    396       1.3469      2.00000
    397       1.3689      2.00000
    398       1.3956      2.00000
    399       1.4255      2.00000
    400       1.4368      2.00000
    401       1.4428      2.00000
    402       1.4593      2.00000
    403       1.4676      2.00000
    404       1.4728      2.00000
    405       1.4790      2.00000
    406       1.4974      2.00000
    407       1.5060      2.00000
    408       1.5395      2.00000
    409       1.5599      2.00000
    410       1.5683      2.00000
    411       1.5745      2.00000
    412       1.5874      2.00000
    413       1.5998      2.00000
    414       1.6046      2.00000
    415       1.6485      2.00000
    416       1.6516      2.00000
    417       1.6616      2.00000
    418       1.6902      2.00000
    419       1.7113      2.00000
    420       1.7400      2.00000
    421       1.7515      2.00000
    422       1.7782      2.00000
    423       1.7983      2.00000
    424       1.8188      2.00000
    425       1.8274      2.00000
    426       1.8775      2.00000
    427       1.9105      2.00000
    428       1.9131      2.00000
    429       1.9210      2.00000
    430       1.9890      2.00000
    431       1.9914      2.00000
    432       2.0081      2.00000
    433       6.8105      0.00000
    434       7.5905      0.00000
    435       7.7324      0.00000
    436       8.0686      0.00000
    437       8.1382      0.00000
    438       8.1768      0.00000
    439       8.2116      0.00000
    440       8.4169      0.00000
    441       8.4670      0.00000
    442       8.4805      0.00000
    443       8.5397      0.00000
    444       8.5447      0.00000
    445       8.5482      0.00000
    446       8.5721      0.00000
    447       8.5907      0.00000
    448       8.6134      0.00000
    449       8.6539      0.00000
    450       8.6768      0.00000
    451       8.7122      0.00000
    452       8.7399      0.00000
    453       8.7569      0.00000
    454       8.7686      0.00000
    455       8.8389      0.00000
    456       8.8503      0.00000
    457       8.8610      0.00000
    458       8.8930      0.00000
    459       8.9160      0.00000
    460       8.9345      0.00000
    461       8.9389      0.00000
    462       8.9508      0.00000
    463       8.9512      0.00000
    464       8.9712      0.00000
    465       8.9909      0.00000
    466       9.0065      0.00000
    467       9.0291      0.00000
    468       9.0623      0.00000
    469       9.0966      0.00000
    470       9.1369      0.00000
    471       9.1504      0.00000
    472       9.1565      0.00000
    473       9.1729      0.00000
    474       9.2003      0.00000
    475       9.2144      0.00000
    476       9.2280      0.00000
    477       9.2559      0.00000
    478       9.2722      0.00000
    479       9.2810      0.00000
    480       9.2889      0.00000
    481       9.3029      0.00000
    482       9.3116      0.00000
    483       9.3252      0.00000
    484       9.3361      0.00000
    485       9.3640      0.00000
    486       9.3760      0.00000
    487       9.4024      0.00000
    488       9.4395      0.00000
    489       9.4404      0.00000
    490       9.4502      0.00000
    491       9.4608      0.00000
    492       9.4771      0.00000
    493       9.4907      0.00000
    494       9.4966      0.00000
    495       9.5116      0.00000
    496       9.5211      0.00000
    497       9.5296      0.00000
    498       9.5477      0.00000
    499       9.5845      0.00000
    500       9.5945      0.00000
    501       9.5993      0.00000
    502       9.6262      0.00000
    503       9.6323      0.00000
    504       9.6466      0.00000
    505       9.6602      0.00000
    506       9.6696      0.00000
    507       9.6783      0.00000
    508       9.6991      0.00000
    509       9.7062      0.00000
    510       9.7331      0.00000
    511       9.7442      0.00000
    512       9.7544      0.00000
    513       9.7658      0.00000
    514       9.7688      0.00000
    515       9.7961      0.00000
    516       9.8042      0.00000
    517       9.8146      0.00000
    518       9.8354      0.00000
    519       9.8485      0.00000
    520       9.8568      0.00000
    521       9.8768      0.00000
    522       9.8922      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3465      2.00000
      2     -36.2561      2.00000
      3     -36.2350      2.00000
      4     -36.1641      2.00000
      5     -36.1508      2.00000
      6     -36.1480      2.00000
      7     -36.1249      2.00000
      8     -35.9812      2.00000
      9     -35.9630      2.00000
     10     -35.9066      2.00000
     11     -35.8511      2.00000
     12     -35.8177      2.00000
     13     -35.7997      2.00000
     14     -35.7960      2.00000
     15     -35.7639      2.00000
     16     -35.7307      2.00000
     17     -35.7123      2.00000
     18     -35.7037      2.00000
     19     -35.6983      2.00000
     20     -35.6886      2.00000
     21     -35.6393      2.00000
     22     -35.5522      2.00000
     23     -35.5481      2.00000
     24     -35.5464      2.00000
     25     -35.5174      2.00000
     26     -35.5002      2.00000
     27     -35.4961      2.00000
     28     -35.4419      2.00000
     29     -35.4378      2.00000
     30     -35.4332      2.00000
     31     -19.1483      2.00000
     32     -18.6761      2.00000
     33     -18.5295      2.00000
     34     -18.4589      2.00000
     35     -18.3854      2.00000
     36     -18.3355      2.00000
     37     -18.3176      2.00000
     38     -18.2690      2.00000
     39     -18.2307      2.00000
     40     -18.1924      2.00000
     41     -18.1190      2.00000
     42     -18.0967      2.00000
     43     -18.0577      2.00000
     44     -18.0355      2.00000
     45     -18.0088      2.00000
     46     -17.9974      2.00000
     47     -17.9752      2.00000
     48     -17.9073      2.00000
     49     -17.8551      2.00000
     50     -17.6402      2.00000
     51     -17.6324      2.00000
     52     -17.5336      2.00000
     53     -17.4939      2.00000
     54     -17.4860      2.00000
     55     -17.4612      2.00000
     56     -17.4436      2.00000
     57     -17.3900      2.00000
     58     -17.3717      2.00000
     59     -17.3355      2.00000
     60     -17.3284      2.00000
     61     -17.3271      2.00000
     62     -17.3016      2.00000
     63     -17.2859      2.00000
     64     -17.2534      2.00000
     65     -17.2354      2.00000
     66     -17.2215      2.00000
     67     -17.2051      2.00000
     68     -17.1919      2.00000
     69     -17.1874      2.00000
     70     -17.1720      2.00000
     71     -17.1624      2.00000
     72     -17.1540      2.00000
     73     -17.1248      2.00000
     74     -17.1022      2.00000
     75     -17.0938      2.00000
     76     -17.0849      2.00000
     77     -17.0723      2.00000
     78     -17.0580      2.00000
     79     -17.0579      2.00000
     80     -17.0398      2.00000
     81     -17.0299      2.00000
     82     -17.0181      2.00000
     83     -17.0160      2.00000
     84     -17.0016      2.00000
     85     -16.9839      2.00000
     86     -16.9778      2.00000
     87     -16.9741      2.00000
     88     -16.9566      2.00000
     89     -16.9500      2.00000
     90     -16.9370      2.00000
     91     -16.9299      2.00000
     92     -16.9184      2.00000
     93     -16.9096      2.00000
     94     -16.8896      2.00000
     95     -16.8870      2.00000
     96     -16.8740      2.00000
     97     -16.8656      2.00000
     98     -16.8533      2.00000
     99     -16.8489      2.00000
    100     -16.8403      2.00000
    101     -16.8202      2.00000
    102     -16.8143      2.00000
    103     -16.8113      2.00000
    104     -16.7971      2.00000
    105     -16.7837      2.00000
    106     -16.7769      2.00000
    107     -16.7667      2.00000
    108     -16.7644      2.00000
    109     -16.7495      2.00000
    110     -16.7419      2.00000
    111     -16.7373      2.00000
    112     -16.7209      2.00000
    113     -16.7132      2.00000
    114     -16.7052      2.00000
    115     -16.6989      2.00000
    116     -16.6955      2.00000
    117     -16.6841      2.00000
    118     -16.6758      2.00000
    119     -16.6593      2.00000
    120     -16.6372      2.00000
    121     -16.6278      2.00000
    122     -16.6198      2.00000
    123     -16.6023      2.00000
    124     -16.5877      2.00000
    125     -16.5855      2.00000
    126     -16.5797      2.00000
    127     -16.5739      2.00000
    128     -16.5582      2.00000
    129     -16.5489      2.00000
    130     -16.5441      2.00000
    131     -16.5337      2.00000
    132     -16.4930      2.00000
    133     -16.4716      2.00000
    134     -16.4440      2.00000
    135     -16.4339      2.00000
    136     -16.4091      2.00000
    137     -16.3963      2.00000
    138     -16.3676      2.00000
    139     -16.3441      2.00000
    140     -15.7674      2.00000
    141     -15.7066      2.00000
    142     -15.6778      2.00000
    143     -15.6290      2.00000
    144     -15.5573      2.00000
    145     -15.5070      2.00000
    146     -15.4868      2.00000
    147     -15.4633      2.00000
    148     -15.4475      2.00000
    149     -15.4108      2.00000
    150     -15.3817      2.00000
    151     -15.3747      2.00000
    152     -15.3637      2.00000
    153     -15.3516      2.00000
    154     -15.3352      2.00000
    155     -15.3053      2.00000
    156     -15.2956      2.00000
    157     -15.2841      2.00000
    158     -15.2449      2.00000
    159     -15.2263      2.00000
    160     -15.2147      2.00000
    161     -15.2089      2.00000
    162     -15.1953      2.00000
    163     -15.1869      2.00000
    164     -15.1773      2.00000
    165     -15.1736      2.00000
    166     -15.1641      2.00000
    167     -15.1460      2.00000
    168     -15.1364      2.00000
    169     -15.1151      2.00000
    170     -15.0934      2.00000
    171     -15.0751      2.00000
    172     -15.0727      2.00000
    173     -15.0512      2.00000
    174     -15.0427      2.00000
    175     -15.0341      2.00000
    176     -15.0147      2.00000
    177     -15.0051      2.00000
    178     -14.9851      2.00000
    179     -14.9774      2.00000
    180     -14.9583      2.00000
    181     -14.9326      2.00000
    182     -14.9209      2.00000
    183     -14.9154      2.00000
    184     -14.8962      2.00000
    185     -14.8853      2.00000
    186     -14.8678      2.00000
    187     -14.8555      2.00000
    188     -14.8455      2.00000
    189     -14.8251      2.00000
    190     -14.7949      2.00000
    191     -14.7762      2.00000
    192     -14.7714      2.00000
    193     -14.7547      2.00000
    194     -14.7302      2.00000
    195     -14.7130      2.00000
    196     -14.5638      2.00000
    197     -14.5261      2.00000
    198     -14.4580      2.00000
    199      -6.8379      2.00000
    200      -5.4394      2.00000
    201      -5.3218      2.00000
    202      -5.2290      2.00000
    203      -5.0962      2.00000
    204      -5.0727      2.00000
    205      -5.0030      2.00000
    206      -4.9769      2.00000
    207      -4.9592      2.00000
    208      -4.9297      2.00000
    209      -4.8821      2.00000
    210      -4.8013      2.00000
    211      -4.7926      2.00000
    212      -4.7492      2.00000
    213      -4.7016      2.00000
    214      -4.6777      2.00000
    215      -4.6617      2.00000
    216      -4.6034      2.00000
    217      -4.5363      2.00000
    218      -3.7810      2.00000
    219      -3.4368      2.00000
    220      -3.3957      2.00000
    221      -3.2725      2.00000
    222      -3.1971      2.00000
    223      -3.1419      2.00000
    224      -3.1126      2.00000
    225      -3.0995      2.00000
    226      -3.0811      2.00000
    227      -3.0528      2.00000
    228      -3.0147      2.00000
    229      -2.9830      2.00000
    230      -2.9642      2.00000
    231      -2.9573      2.00000
    232      -2.9362      2.00000
    233      -2.9310      2.00000
    234      -2.9050      2.00000
    235      -2.8615      2.00000
    236      -2.8168      2.00000
    237      -2.7898      2.00000
    238      -2.7806      2.00000
    239      -2.7739      2.00000
    240      -2.7588      2.00000
    241      -2.7351      2.00000
    242      -2.7277      2.00000
    243      -2.7216      2.00000
    244      -2.7020      2.00000
    245      -2.6859      2.00000
    246      -2.6710      2.00000
    247      -2.6566      2.00000
    248      -2.6332      2.00000
    249      -2.6279      2.00000
    250      -2.5905      2.00000
    251      -2.5888      2.00000
    252      -2.5760      2.00000
    253      -2.5652      2.00000
    254      -2.5378      2.00000
    255      -2.5142      2.00000
    256      -2.4928      2.00000
    257      -2.4816      2.00000
    258      -2.4485      2.00000
    259      -2.4446      2.00000
    260      -2.4014      2.00000
    261      -2.3826      2.00000
    262      -2.3712      2.00000
    263      -2.3428      2.00000
    264      -2.3352      2.00000
    265      -2.2838      2.00000
    266      -2.2685      2.00000
    267      -2.2458      2.00000
    268      -2.2189      2.00000
    269      -2.1988      2.00000
    270      -2.1935      2.00000
    271      -2.1739      2.00000
    272      -2.1445      2.00000
    273      -2.1183      2.00000
    274      -2.0868      2.00000
    275      -2.0426      2.00000
    276      -1.9624      2.00000
    277      -1.6984      2.00000
    278      -1.6465      2.00000
    279      -1.2051      2.00000
    280      -1.1316      2.00000
    281      -1.0846      2.00000
    282      -1.0685      2.00000
    283      -0.9860      2.00000
    284      -0.9820      2.00000
    285      -0.9543      2.00000
    286      -0.8613      2.00000
    287      -0.8449      2.00000
    288      -0.8312      2.00000
    289      -0.7956      2.00000
    290      -0.7795      2.00000
    291      -0.7556      2.00000
    292      -0.7379      2.00000
    293      -0.7254      2.00000
    294      -0.7082      2.00000
    295      -0.6927      2.00000
    296      -0.6754      2.00000
    297      -0.6578      2.00000
    298      -0.6429      2.00000
    299      -0.6139      2.00000
    300      -0.6084      2.00000
    301      -0.5962      2.00000
    302      -0.5624      2.00000
    303      -0.5509      2.00000
    304      -0.5417      2.00000
    305      -0.5119      2.00000
    306      -0.4910      2.00000
    307      -0.4677      2.00000
    308      -0.4617      2.00000
    309      -0.4406      2.00000
    310      -0.4251      2.00000
    311      -0.3956      2.00000
    312      -0.3720      2.00000
    313      -0.3643      2.00000
    314      -0.3599      2.00000
    315      -0.3465      2.00000
    316      -0.3329      2.00000
    317      -0.3043      2.00000
    318      -0.2999      2.00000
    319      -0.2909      2.00000
    320      -0.2835      2.00000
    321      -0.2594      2.00000
    322      -0.2360      2.00000
    323      -0.2267      2.00000
    324      -0.2235      2.00000
    325      -0.2153      2.00000
    326      -0.1981      2.00000
    327      -0.1762      2.00000
    328      -0.1563      2.00000
    329      -0.1496      2.00000
    330      -0.1307      2.00000
    331      -0.1183      2.00000
    332      -0.1119      2.00000
    333      -0.0745      2.00000
    334      -0.0643      2.00000
    335      -0.0473      2.00000
    336      -0.0090      2.00000
    337       0.0106      2.00000
    338       0.0147      2.00000
    339       0.0396      2.00000
    340       0.0450      2.00000
    341       0.0644      2.00000
    342       0.0863      2.00000
    343       0.0954      2.00000
    344       0.1186      2.00000
    345       0.1554      2.00000
    346       0.1731      2.00000
    347       0.2008      2.00000
    348       0.2197      2.00000
    349       0.2337      2.00000
    350       0.2402      2.00000
    351       0.2578      2.00000
    352       0.2809      2.00000
    353       0.3052      2.00000
    354       0.3341      2.00000
    355       0.3460      2.00000
    356       0.3765      2.00000
    357       0.4138      2.00000
    358       0.4246      2.00000
    359       0.4607      2.00000
    360       0.4742      2.00000
    361       0.4891      2.00000
    362       0.5306      2.00000
    363       0.5497      2.00000
    364       0.5637      2.00000
    365       0.6484      2.00000
    366       0.6801      2.00000
    367       0.6981      2.00000
    368       0.7177      2.00000
    369       0.7210      2.00000
    370       0.7879      2.00000
    371       0.8511      2.00000
    372       0.8803      2.00000
    373       0.9298      2.00000
    374       0.9577      2.00000
    375       0.9872      2.00000
    376       1.0221      2.00000
    377       1.0606      2.00000
    378       1.0814      2.00000
    379       1.1004      2.00000
    380       1.1067      2.00000
    381       1.1222      2.00000
    382       1.1385      2.00000
    383       1.1525      2.00000
    384       1.1630      2.00000
    385       1.2064      2.00000
    386       1.2198      2.00000
    387       1.2302      2.00000
    388       1.2490      2.00000
    389       1.2553      2.00000
    390       1.2593      2.00000
    391       1.2827      2.00000
    392       1.2880      2.00000
    393       1.2997      2.00000
    394       1.3167      2.00000
    395       1.3355      2.00000
    396       1.3519      2.00000
    397       1.3671      2.00000
    398       1.3902      2.00000
    399       1.3993      2.00000
    400       1.4167      2.00000
    401       1.4237      2.00000
    402       1.4411      2.00000
    403       1.4523      2.00000
    404       1.4703      2.00000
    405       1.4762      2.00000
    406       1.4878      2.00000
    407       1.4898      2.00000
    408       1.5105      2.00000
    409       1.5144      2.00000
    410       1.5410      2.00000
    411       1.5548      2.00000
    412       1.5700      2.00000
    413       1.5967      2.00000
    414       1.6021      2.00000
    415       1.6172      2.00000
    416       1.6259      2.00000
    417       1.6402      2.00000
    418       1.6532      2.00000
    419       1.6923      2.00000
    420       1.7055      2.00000
    421       1.7179      2.00000
    422       1.7403      2.00000
    423       1.7660      2.00000
    424       1.7802      2.00000
    425       1.7930      2.00000
    426       1.8128      2.00000
    427       1.8351      2.00000
    428       1.8800      2.00000
    429       1.9325      2.00000
    430       1.9617      2.00000
    431       1.9933      2.00000
    432       2.0440      2.00000
    433       7.2374      0.00000
    434       7.9340      0.00000
    435       7.9865      0.00000
    436       8.0779      0.00000
    437       8.0966      0.00000
    438       8.1736      0.00000
    439       8.2406      0.00000
    440       8.3193      0.00000
    441       8.3740      0.00000
    442       8.4525      0.00000
    443       8.4697      0.00000
    444       8.5139      0.00000
    445       8.5526      0.00000
    446       8.5684      0.00000
    447       8.5923      0.00000
    448       8.6043      0.00000
    449       8.6465      0.00000
    450       8.6892      0.00000
    451       8.7014      0.00000
    452       8.7312      0.00000
    453       8.7629      0.00000
    454       8.7980      0.00000
    455       8.8170      0.00000
    456       8.8321      0.00000
    457       8.8607      0.00000
    458       8.8786      0.00000
    459       8.9054      0.00000
    460       8.9100      0.00000
    461       8.9350      0.00000
    462       8.9770      0.00000
    463       8.9968      0.00000
    464       9.0120      0.00000
    465       9.0220      0.00000
    466       9.0347      0.00000
    467       9.0772      0.00000
    468       9.0934      0.00000
    469       9.1072      0.00000
    470       9.1268      0.00000
    471       9.1491      0.00000
    472       9.1653      0.00000
    473       9.1857      0.00000
    474       9.1883      0.00000
    475       9.2037      0.00000
    476       9.2168      0.00000
    477       9.2247      0.00000
    478       9.2592      0.00000
    479       9.2606      0.00000
    480       9.2700      0.00000
    481       9.2928      0.00000
    482       9.3123      0.00000
    483       9.3183      0.00000
    484       9.3352      0.00000
    485       9.3646      0.00000
    486       9.3714      0.00000
    487       9.3879      0.00000
    488       9.4017      0.00000
    489       9.4072      0.00000
    490       9.4118      0.00000
    491       9.4176      0.00000
    492       9.4405      0.00000
    493       9.4619      0.00000
    494       9.4694      0.00000
    495       9.4914      0.00000
    496       9.5176      0.00000
    497       9.5245      0.00000
    498       9.5408      0.00000
    499       9.5500      0.00000
    500       9.5636      0.00000
    501       9.5737      0.00000
    502       9.5963      0.00000
    503       9.6039      0.00000
    504       9.6120      0.00000
    505       9.6169      0.00000
    506       9.6466      0.00000
    507       9.6540      0.00000
    508       9.6720      0.00000
    509       9.6798      0.00000
    510       9.6888      0.00000
    511       9.6925      0.00000
    512       9.7072      0.00000
    513       9.7184      0.00000
    514       9.7275      0.00000
    515       9.7679      0.00000
    516       9.7801      0.00000
    517       9.8066      0.00000
    518       9.8137      0.00000
    519       9.8260      0.00000
    520       9.8377      0.00000
    521       9.8480      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3465      2.00000
      2     -36.2561      2.00000
      3     -36.2350      2.00000
      4     -36.1641      2.00000
      5     -36.1508      2.00000
      6     -36.1480      2.00000
      7     -36.1249      2.00000
      8     -35.9812      2.00000
      9     -35.9630      2.00000
     10     -35.9066      2.00000
     11     -35.8511      2.00000
     12     -35.8177      2.00000
     13     -35.7997      2.00000
     14     -35.7960      2.00000
     15     -35.7639      2.00000
     16     -35.7307      2.00000
     17     -35.7123      2.00000
     18     -35.7037      2.00000
     19     -35.6983      2.00000
     20     -35.6886      2.00000
     21     -35.6393      2.00000
     22     -35.5522      2.00000
     23     -35.5482      2.00000
     24     -35.5464      2.00000
     25     -35.5174      2.00000
     26     -35.5002      2.00000
     27     -35.4961      2.00000
     28     -35.4419      2.00000
     29     -35.4378      2.00000
     30     -35.4332      2.00000
     31     -19.1472      2.00000
     32     -18.6672      2.00000
     33     -18.5613      2.00000
     34     -18.4400      2.00000
     35     -18.3745      2.00000
     36     -18.3403      2.00000
     37     -18.3333      2.00000
     38     -18.2559      2.00000
     39     -18.2307      2.00000
     40     -18.1949      2.00000
     41     -18.1264      2.00000
     42     -18.0968      2.00000
     43     -18.0484      2.00000
     44     -18.0293      2.00000
     45     -18.0107      2.00000
     46     -17.9942      2.00000
     47     -17.9786      2.00000
     48     -17.9186      2.00000
     49     -17.8502      2.00000
     50     -17.6265      2.00000
     51     -17.6207      2.00000
     52     -17.5577      2.00000
     53     -17.4923      2.00000
     54     -17.4693      2.00000
     55     -17.4473      2.00000
     56     -17.4379      2.00000
     57     -17.4008      2.00000
     58     -17.3911      2.00000
     59     -17.3508      2.00000
     60     -17.3319      2.00000
     61     -17.3199      2.00000
     62     -17.3084      2.00000
     63     -17.2670      2.00000
     64     -17.2525      2.00000
     65     -17.2455      2.00000
     66     -17.2237      2.00000
     67     -17.2088      2.00000
     68     -17.1988      2.00000
     69     -17.1912      2.00000
     70     -17.1806      2.00000
     71     -17.1699      2.00000
     72     -17.1333      2.00000
     73     -17.1173      2.00000
     74     -17.0987      2.00000
     75     -17.0900      2.00000
     76     -17.0754      2.00000
     77     -17.0692      2.00000
     78     -17.0627      2.00000
     79     -17.0527      2.00000
     80     -17.0466      2.00000
     81     -17.0349      2.00000
     82     -17.0185      2.00000
     83     -17.0076      2.00000
     84     -17.0029      2.00000
     85     -16.9878      2.00000
     86     -16.9798      2.00000
     87     -16.9736      2.00000
     88     -16.9663      2.00000
     89     -16.9516      2.00000
     90     -16.9481      2.00000
     91     -16.9355      2.00000
     92     -16.9242      2.00000
     93     -16.8973      2.00000
     94     -16.8828      2.00000
     95     -16.8785      2.00000
     96     -16.8744      2.00000
     97     -16.8629      2.00000
     98     -16.8535      2.00000
     99     -16.8429      2.00000
    100     -16.8334      2.00000
    101     -16.8239      2.00000
    102     -16.8149      2.00000
    103     -16.8014      2.00000
    104     -16.7985      2.00000
    105     -16.7862      2.00000
    106     -16.7828      2.00000
    107     -16.7760      2.00000
    108     -16.7599      2.00000
    109     -16.7573      2.00000
    110     -16.7483      2.00000
    111     -16.7415      2.00000
    112     -16.7315      2.00000
    113     -16.7103      2.00000
    114     -16.7024      2.00000
    115     -16.6999      2.00000
    116     -16.6962      2.00000
    117     -16.6833      2.00000
    118     -16.6651      2.00000
    119     -16.6581      2.00000
    120     -16.6359      2.00000
    121     -16.6260      2.00000
    122     -16.6195      2.00000
    123     -16.6015      2.00000
    124     -16.5907      2.00000
    125     -16.5821      2.00000
    126     -16.5769      2.00000
    127     -16.5716      2.00000
    128     -16.5572      2.00000
    129     -16.5502      2.00000
    130     -16.5438      2.00000
    131     -16.5313      2.00000
    132     -16.4945      2.00000
    133     -16.4725      2.00000
    134     -16.4467      2.00000
    135     -16.4351      2.00000
    136     -16.4055      2.00000
    137     -16.3960      2.00000
    138     -16.3715      2.00000
    139     -16.3415      2.00000
    140     -15.7514      2.00000
    141     -15.7036      2.00000
    142     -15.6664      2.00000
    143     -15.6386      2.00000
    144     -15.5610      2.00000
    145     -15.5119      2.00000
    146     -15.5063      2.00000
    147     -15.4669      2.00000
    148     -15.4254      2.00000
    149     -15.4100      2.00000
    150     -15.3901      2.00000
    151     -15.3823      2.00000
    152     -15.3687      2.00000
    153     -15.3498      2.00000
    154     -15.3291      2.00000
    155     -15.3186      2.00000
    156     -15.2924      2.00000
    157     -15.2760      2.00000
    158     -15.2459      2.00000
    159     -15.2344      2.00000
    160     -15.2183      2.00000
    161     -15.1988      2.00000
    162     -15.1931      2.00000
    163     -15.1818      2.00000
    164     -15.1792      2.00000
    165     -15.1735      2.00000
    166     -15.1611      2.00000
    167     -15.1519      2.00000
    168     -15.1362      2.00000
    169     -15.1112      2.00000
    170     -15.0991      2.00000
    171     -15.0848      2.00000
    172     -15.0687      2.00000
    173     -15.0519      2.00000
    174     -15.0438      2.00000
    175     -15.0292      2.00000
    176     -15.0067      2.00000
    177     -14.9989      2.00000
    178     -14.9886      2.00000
    179     -14.9747      2.00000
    180     -14.9568      2.00000
    181     -14.9354      2.00000
    182     -14.9237      2.00000
    183     -14.9106      2.00000
    184     -14.8977      2.00000
    185     -14.8920      2.00000
    186     -14.8664      2.00000
    187     -14.8551      2.00000
    188     -14.8416      2.00000
    189     -14.8310      2.00000
    190     -14.7901      2.00000
    191     -14.7763      2.00000
    192     -14.7680      2.00000
    193     -14.7608      2.00000
    194     -14.7299      2.00000
    195     -14.7128      2.00000
    196     -14.5644      2.00000
    197     -14.5258      2.00000
    198     -14.4580      2.00000
    199      -6.8376      2.00000
    200      -5.4165      2.00000
    201      -5.3070      2.00000
    202      -5.2776      2.00000
    203      -5.1032      2.00000
    204      -5.0653      2.00000
    205      -5.0053      2.00000
    206      -4.9621      2.00000
    207      -4.9529      2.00000
    208      -4.9359      2.00000
    209      -4.8838      2.00000
    210      -4.8009      2.00000
    211      -4.7917      2.00000
    212      -4.7481      2.00000
    213      -4.6987      2.00000
    214      -4.6758      2.00000
    215      -4.6645      2.00000
    216      -4.6061      2.00000
    217      -4.5368      2.00000
    218      -3.7061      2.00000
    219      -3.5019      2.00000
    220      -3.3873      2.00000
    221      -3.2719      2.00000
    222      -3.2426      2.00000
    223      -3.1483      2.00000
    224      -3.1311      2.00000
    225      -3.0928      2.00000
    226      -3.0711      2.00000
    227      -3.0432      2.00000
    228      -3.0133      2.00000
    229      -2.9889      2.00000
    230      -2.9770      2.00000
    231      -2.9676      2.00000
    232      -2.9594      2.00000
    233      -2.9121      2.00000
    234      -2.8934      2.00000
    235      -2.8756      2.00000
    236      -2.8099      2.00000
    237      -2.7993      2.00000
    238      -2.7876      2.00000
    239      -2.7565      2.00000
    240      -2.7400      2.00000
    241      -2.7286      2.00000
    242      -2.7218      2.00000
    243      -2.7146      2.00000
    244      -2.7022      2.00000
    245      -2.6959      2.00000
    246      -2.6827      2.00000
    247      -2.6597      2.00000
    248      -2.6476      2.00000
    249      -2.6193      2.00000
    250      -2.6018      2.00000
    251      -2.5917      2.00000
    252      -2.5598      2.00000
    253      -2.5501      2.00000
    254      -2.5447      2.00000
    255      -2.5147      2.00000
    256      -2.4970      2.00000
    257      -2.4765      2.00000
    258      -2.4487      2.00000
    259      -2.4412      2.00000
    260      -2.3940      2.00000
    261      -2.3886      2.00000
    262      -2.3756      2.00000
    263      -2.3390      2.00000
    264      -2.3314      2.00000
    265      -2.2958      2.00000
    266      -2.2717      2.00000
    267      -2.2302      2.00000
    268      -2.2131      2.00000
    269      -2.2021      2.00000
    270      -2.1799      2.00000
    271      -2.1697      2.00000
    272      -2.1394      2.00000
    273      -2.1204      2.00000
    274      -2.0887      2.00000
    275      -2.0423      2.00000
    276      -1.9625      2.00000
    277      -1.6747      2.00000
    278      -1.6462      2.00000
    279      -1.2016      2.00000
    280      -1.1530      2.00000
    281      -1.0905      2.00000
    282      -1.0729      2.00000
    283      -0.9964      2.00000
    284      -0.9609      2.00000
    285      -0.9372      2.00000
    286      -0.8949      2.00000
    287      -0.8528      2.00000
    288      -0.8281      2.00000
    289      -0.7959      2.00000
    290      -0.7808      2.00000
    291      -0.7504      2.00000
    292      -0.7286      2.00000
    293      -0.7254      2.00000
    294      -0.7163      2.00000
    295      -0.6849      2.00000
    296      -0.6663      2.00000
    297      -0.6524      2.00000
    298      -0.6447      2.00000
    299      -0.6287      2.00000
    300      -0.6152      2.00000
    301      -0.5890      2.00000
    302      -0.5636      2.00000
    303      -0.5418      2.00000
    304      -0.5361      2.00000
    305      -0.5337      2.00000
    306      -0.4916      2.00000
    307      -0.4773      2.00000
    308      -0.4586      2.00000
    309      -0.4475      2.00000
    310      -0.4257      2.00000
    311      -0.3924      2.00000
    312      -0.3891      2.00000
    313      -0.3736      2.00000
    314      -0.3574      2.00000
    315      -0.3393      2.00000
    316      -0.3207      2.00000
    317      -0.3103      2.00000
    318      -0.2963      2.00000
    319      -0.2866      2.00000
    320      -0.2692      2.00000
    321      -0.2634      2.00000
    322      -0.2389      2.00000
    323      -0.2323      2.00000
    324      -0.2243      2.00000
    325      -0.2082      2.00000
    326      -0.2030      2.00000
    327      -0.1722      2.00000
    328      -0.1564      2.00000
    329      -0.1452      2.00000
    330      -0.1339      2.00000
    331      -0.1137      2.00000
    332      -0.1007      2.00000
    333      -0.0743      2.00000
    334      -0.0629      2.00000
    335      -0.0312      2.00000
    336      -0.0108      2.00000
    337      -0.0028      2.00000
    338       0.0133      2.00000
    339       0.0343      2.00000
    340       0.0490      2.00000
    341       0.0659      2.00000
    342       0.0740      2.00000
    343       0.0852      2.00000
    344       0.1375      2.00000
    345       0.1623      2.00000
    346       0.1676      2.00000
    347       0.1948      2.00000
    348       0.2140      2.00000
    349       0.2283      2.00000
    350       0.2508      2.00000
    351       0.2554      2.00000
    352       0.2816      2.00000
    353       0.3081      2.00000
    354       0.3341      2.00000
    355       0.3403      2.00000
    356       0.3858      2.00000
    357       0.4057      2.00000
    358       0.4280      2.00000
    359       0.4512      2.00000
    360       0.4807      2.00000
    361       0.4884      2.00000
    362       0.5182      2.00000
    363       0.5506      2.00000
    364       0.5648      2.00000
    365       0.6446      2.00000
    366       0.6802      2.00000
    367       0.6958      2.00000
    368       0.7197      2.00000
    369       0.7258      2.00000
    370       0.7869      2.00000
    371       0.8726      2.00000
    372       0.9069      2.00000
    373       0.9379      2.00000
    374       0.9553      2.00000
    375       1.0000      2.00000
    376       1.0212      2.00000
    377       1.0544      2.00000
    378       1.0748      2.00000
    379       1.0902      2.00000
    380       1.1015      2.00000
    381       1.1111      2.00000
    382       1.1363      2.00000
    383       1.1643      2.00000
    384       1.1796      2.00000
    385       1.1901      2.00000
    386       1.2065      2.00000
    387       1.2372      2.00000
    388       1.2416      2.00000
    389       1.2548      2.00000
    390       1.2587      2.00000
    391       1.2739      2.00000
    392       1.2922      2.00000
    393       1.3075      2.00000
    394       1.3314      2.00000
    395       1.3461      2.00000
    396       1.3473      2.00000
    397       1.3675      2.00000
    398       1.3825      2.00000
    399       1.4057      2.00000
    400       1.4183      2.00000
    401       1.4282      2.00000
    402       1.4388      2.00000
    403       1.4447      2.00000
    404       1.4594      2.00000
    405       1.4682      2.00000
    406       1.4861      2.00000
    407       1.4949      2.00000
    408       1.5011      2.00000
    409       1.5171      2.00000
    410       1.5258      2.00000
    411       1.5564      2.00000
    412       1.5778      2.00000
    413       1.5894      2.00000
    414       1.6108      2.00000
    415       1.6167      2.00000
    416       1.6213      2.00000
    417       1.6385      2.00000
    418       1.6696      2.00000
    419       1.6882      2.00000
    420       1.7097      2.00000
    421       1.7236      2.00000
    422       1.7415      2.00000
    423       1.7571      2.00000
    424       1.7844      2.00000
    425       1.8011      2.00000
    426       1.8129      2.00000
    427       1.8336      2.00000
    428       1.8797      2.00000
    429       1.9310      2.00000
    430       1.9628      2.00000
    431       1.9937      2.00000
    432       2.0426      2.00000
    433       7.2484      0.00000
    434       7.8729      0.00000
    435       8.0034      0.00000
    436       8.0874      0.00000
    437       8.1172      0.00000
    438       8.1327      0.00000
    439       8.2805      0.00000
    440       8.3165      0.00000
    441       8.3763      0.00000
    442       8.4560      0.00000
    443       8.4626      0.00000
    444       8.4988      0.00000
    445       8.5165      0.00000
    446       8.5712      0.00000
    447       8.6199      0.00000
    448       8.6250      0.00000
    449       8.6623      0.00000
    450       8.6875      0.00000
    451       8.7394      0.00000
    452       8.7476      0.00000
    453       8.7607      0.00000
    454       8.7895      0.00000
    455       8.8187      0.00000
    456       8.8386      0.00000
    457       8.8737      0.00000
    458       8.8880      0.00000
    459       8.9118      0.00000
    460       8.9267      0.00000
    461       8.9345      0.00000
    462       8.9616      0.00000
    463       8.9712      0.00000
    464       9.0161      0.00000
    465       9.0213      0.00000
    466       9.0338      0.00000
    467       9.0594      0.00000
    468       9.0918      0.00000
    469       9.0996      0.00000
    470       9.1291      0.00000
    471       9.1400      0.00000
    472       9.1495      0.00000
    473       9.1629      0.00000
    474       9.1807      0.00000
    475       9.1928      0.00000
    476       9.2094      0.00000
    477       9.2237      0.00000
    478       9.2355      0.00000
    479       9.2656      0.00000
    480       9.2768      0.00000
    481       9.2988      0.00000
    482       9.3109      0.00000
    483       9.3264      0.00000
    484       9.3418      0.00000
    485       9.3509      0.00000
    486       9.3589      0.00000
    487       9.3717      0.00000
    488       9.3805      0.00000
    489       9.4032      0.00000
    490       9.4211      0.00000
    491       9.4343      0.00000
    492       9.4422      0.00000
    493       9.4607      0.00000
    494       9.4857      0.00000
    495       9.5061      0.00000
    496       9.5222      0.00000
    497       9.5287      0.00000
    498       9.5386      0.00000
    499       9.5458      0.00000
    500       9.5576      0.00000
    501       9.5765      0.00000
    502       9.5895      0.00000
    503       9.5988      0.00000
    504       9.6084      0.00000
    505       9.6235      0.00000
    506       9.6360      0.00000
    507       9.6510      0.00000
    508       9.6616      0.00000
    509       9.6760      0.00000
    510       9.6882      0.00000
    511       9.6925      0.00000
    512       9.7182      0.00000
    513       9.7292      0.00000
    514       9.7439      0.00000
    515       9.7480      0.00000
    516       9.7650      0.00000
    517       9.8109      0.00000
    518       9.8203      0.00000
    519       9.8334      0.00000
    520       9.8440      0.00000
    521       9.8599      0.00000
    522       9.8714      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3465      2.00000
      2     -36.2561      2.00000
      3     -36.2350      2.00000
      4     -36.1641      2.00000
      5     -36.1508      2.00000
      6     -36.1480      2.00000
      7     -36.1249      2.00000
      8     -35.9812      2.00000
      9     -35.9630      2.00000
     10     -35.9066      2.00000
     11     -35.8511      2.00000
     12     -35.8177      2.00000
     13     -35.7997      2.00000
     14     -35.7960      2.00000
     15     -35.7639      2.00000
     16     -35.7307      2.00000
     17     -35.7123      2.00000
     18     -35.7037      2.00000
     19     -35.6983      2.00000
     20     -35.6886      2.00000
     21     -35.6393      2.00000
     22     -35.5522      2.00000
     23     -35.5481      2.00000
     24     -35.5464      2.00000
     25     -35.5174      2.00000
     26     -35.5002      2.00000
     27     -35.4961      2.00000
     28     -35.4419      2.00000
     29     -35.4378      2.00000
     30     -35.4332      2.00000
     31     -19.1439      2.00000
     32     -18.6594      2.00000
     33     -18.5709      2.00000
     34     -18.4433      2.00000
     35     -18.3895      2.00000
     36     -18.3451      2.00000
     37     -18.2987      2.00000
     38     -18.2780      2.00000
     39     -18.2177      2.00000
     40     -18.2075      2.00000
     41     -18.1292      2.00000
     42     -18.0951      2.00000
     43     -18.0373      2.00000
     44     -18.0327      2.00000
     45     -18.0162      2.00000
     46     -18.0028      2.00000
     47     -17.9795      2.00000
     48     -17.9134      2.00000
     49     -17.8504      2.00000
     50     -17.6542      2.00000
     51     -17.5864      2.00000
     52     -17.5174      2.00000
     53     -17.4901      2.00000
     54     -17.4830      2.00000
     55     -17.4581      2.00000
     56     -17.4468      2.00000
     57     -17.3956      2.00000
     58     -17.3767      2.00000
     59     -17.3513      2.00000
     60     -17.3330      2.00000
     61     -17.3257      2.00000
     62     -17.3093      2.00000
     63     -17.2912      2.00000
     64     -17.2503      2.00000
     65     -17.2298      2.00000
     66     -17.2161      2.00000
     67     -17.2040      2.00000
     68     -17.1995      2.00000
     69     -17.1870      2.00000
     70     -17.1740      2.00000
     71     -17.1672      2.00000
     72     -17.1539      2.00000
     73     -17.1297      2.00000
     74     -17.1163      2.00000
     75     -17.1012      2.00000
     76     -17.0882      2.00000
     77     -17.0683      2.00000
     78     -17.0556      2.00000
     79     -17.0490      2.00000
     80     -17.0369      2.00000
     81     -17.0272      2.00000
     82     -17.0168      2.00000
     83     -17.0080      2.00000
     84     -16.9892      2.00000
     85     -16.9856      2.00000
     86     -16.9743      2.00000
     87     -16.9695      2.00000
     88     -16.9658      2.00000
     89     -16.9467      2.00000
     90     -16.9452      2.00000
     91     -16.9340      2.00000
     92     -16.9205      2.00000
     93     -16.9120      2.00000
     94     -16.9029      2.00000
     95     -16.8856      2.00000
     96     -16.8734      2.00000
     97     -16.8650      2.00000
     98     -16.8518      2.00000
     99     -16.8422      2.00000
    100     -16.8320      2.00000
    101     -16.8287      2.00000
    102     -16.8119      2.00000
    103     -16.8059      2.00000
    104     -16.7945      2.00000
    105     -16.7839      2.00000
    106     -16.7761      2.00000
    107     -16.7726      2.00000
    108     -16.7662      2.00000
    109     -16.7485      2.00000
    110     -16.7451      2.00000
    111     -16.7351      2.00000
    112     -16.7313      2.00000
    113     -16.7129      2.00000
    114     -16.7049      2.00000
    115     -16.7018      2.00000
    116     -16.6908      2.00000
    117     -16.6771      2.00000
    118     -16.6728      2.00000
    119     -16.6597      2.00000
    120     -16.6414      2.00000
    121     -16.6244      2.00000
    122     -16.6206      2.00000
    123     -16.6023      2.00000
    124     -16.5910      2.00000
    125     -16.5879      2.00000
    126     -16.5783      2.00000
    127     -16.5705      2.00000
    128     -16.5573      2.00000
    129     -16.5472      2.00000
    130     -16.5457      2.00000
    131     -16.5326      2.00000
    132     -16.4930      2.00000
    133     -16.4720      2.00000
    134     -16.4432      2.00000
    135     -16.4346      2.00000
    136     -16.4049      2.00000
    137     -16.3984      2.00000
    138     -16.3704      2.00000
    139     -16.3421      2.00000
    140     -15.7684      2.00000
    141     -15.6962      2.00000
    142     -15.6670      2.00000
    143     -15.6196      2.00000
    144     -15.5648      2.00000
    145     -15.5044      2.00000
    146     -15.4979      2.00000
    147     -15.4642      2.00000
    148     -15.4501      2.00000
    149     -15.4108      2.00000
    150     -15.3948      2.00000
    151     -15.3880      2.00000
    152     -15.3478      2.00000
    153     -15.3383      2.00000
    154     -15.3278      2.00000
    155     -15.3185      2.00000
    156     -15.3027      2.00000
    157     -15.2788      2.00000
    158     -15.2444      2.00000
    159     -15.2286      2.00000
    160     -15.2138      2.00000
    161     -15.2109      2.00000
    162     -15.1957      2.00000
    163     -15.1891      2.00000
    164     -15.1731      2.00000
    165     -15.1720      2.00000
    166     -15.1646      2.00000
    167     -15.1542      2.00000
    168     -15.1317      2.00000
    169     -15.1056      2.00000
    170     -15.0946      2.00000
    171     -15.0840      2.00000
    172     -15.0758      2.00000
    173     -15.0480      2.00000
    174     -15.0456      2.00000
    175     -15.0344      2.00000
    176     -15.0080      2.00000
    177     -14.9996      2.00000
    178     -14.9874      2.00000
    179     -14.9770      2.00000
    180     -14.9564      2.00000
    181     -14.9366      2.00000
    182     -14.9214      2.00000
    183     -14.9120      2.00000
    184     -14.8934      2.00000
    185     -14.8881      2.00000
    186     -14.8677      2.00000
    187     -14.8564      2.00000
    188     -14.8431      2.00000
    189     -14.8268      2.00000
    190     -14.7943      2.00000
    191     -14.7835      2.00000
    192     -14.7682      2.00000
    193     -14.7592      2.00000
    194     -14.7297      2.00000
    195     -14.7141      2.00000
    196     -14.5641      2.00000
    197     -14.5255      2.00000
    198     -14.4584      2.00000
    199      -6.8372      2.00000
    200      -5.4239      2.00000
    201      -5.3387      2.00000
    202      -5.2273      2.00000
    203      -5.0995      2.00000
    204      -5.0700      2.00000
    205      -4.9943      2.00000
    206      -4.9709      2.00000
    207      -4.9641      2.00000
    208      -4.9326      2.00000
    209      -4.8818      2.00000
    210      -4.7996      2.00000
    211      -4.7894      2.00000
    212      -4.7533      2.00000
    213      -4.7057      2.00000
    214      -4.6766      2.00000
    215      -4.6600      2.00000
    216      -4.6017      2.00000
    217      -4.5370      2.00000
    218      -3.6882      2.00000
    219      -3.4909      2.00000
    220      -3.3829      2.00000
    221      -3.2566      2.00000
    222      -3.2401      2.00000
    223      -3.1369      2.00000
    224      -3.1166      2.00000
    225      -3.0884      2.00000
    226      -3.0725      2.00000
    227      -3.0502      2.00000
    228      -3.0143      2.00000
    229      -2.9927      2.00000
    230      -2.9767      2.00000
    231      -2.9611      2.00000
    232      -2.9475      2.00000
    233      -2.9223      2.00000
    234      -2.8968      2.00000
    235      -2.8720      2.00000
    236      -2.8452      2.00000
    237      -2.8039      2.00000
    238      -2.7876      2.00000
    239      -2.7668      2.00000
    240      -2.7429      2.00000
    241      -2.7417      2.00000
    242      -2.7363      2.00000
    243      -2.7211      2.00000
    244      -2.7071      2.00000
    245      -2.6886      2.00000
    246      -2.6671      2.00000
    247      -2.6596      2.00000
    248      -2.6303      2.00000
    249      -2.6245      2.00000
    250      -2.5965      2.00000
    251      -2.5873      2.00000
    252      -2.5616      2.00000
    253      -2.5594      2.00000
    254      -2.5520      2.00000
    255      -2.5124      2.00000
    256      -2.4976      2.00000
    257      -2.4752      2.00000
    258      -2.4417      2.00000
    259      -2.4161      2.00000
    260      -2.4082      2.00000
    261      -2.3952      2.00000
    262      -2.3815      2.00000
    263      -2.3452      2.00000
    264      -2.3329      2.00000
    265      -2.2992      2.00000
    266      -2.2752      2.00000
    267      -2.2613      2.00000
    268      -2.2251      2.00000
    269      -2.2062      2.00000
    270      -2.1843      2.00000
    271      -2.1759      2.00000
    272      -2.1442      2.00000
    273      -2.1185      2.00000
    274      -2.0838      2.00000
    275      -2.0304      2.00000
    276      -1.9649      2.00000
    277      -1.7119      2.00000
    278      -1.6478      2.00000
    279      -1.2173      2.00000
    280      -1.1326      2.00000
    281      -1.0575      2.00000
    282      -1.0463      2.00000
    283      -1.0062      2.00000
    284      -0.9696      2.00000
    285      -0.9506      2.00000
    286      -0.8696      2.00000
    287      -0.8602      2.00000
    288      -0.8097      2.00000
    289      -0.8028      2.00000
    290      -0.7813      2.00000
    291      -0.7634      2.00000
    292      -0.7433      2.00000
    293      -0.7178      2.00000
    294      -0.7040      2.00000
    295      -0.6982      2.00000
    296      -0.6806      2.00000
    297      -0.6671      2.00000
    298      -0.6370      2.00000
    299      -0.6258      2.00000
    300      -0.6193      2.00000
    301      -0.6086      2.00000
    302      -0.5580      2.00000
    303      -0.5471      2.00000
    304      -0.5365      2.00000
    305      -0.5219      2.00000
    306      -0.4914      2.00000
    307      -0.4628      2.00000
    308      -0.4500      2.00000
    309      -0.4361      2.00000
    310      -0.4266      2.00000
    311      -0.3845      2.00000
    312      -0.3749      2.00000
    313      -0.3673      2.00000
    314      -0.3486      2.00000
    315      -0.3414      2.00000
    316      -0.3140      2.00000
    317      -0.3080      2.00000
    318      -0.2991      2.00000
    319      -0.2864      2.00000
    320      -0.2787      2.00000
    321      -0.2668      2.00000
    322      -0.2351      2.00000
    323      -0.2271      2.00000
    324      -0.2157      2.00000
    325      -0.2085      2.00000
    326      -0.1988      2.00000
    327      -0.1791      2.00000
    328      -0.1625      2.00000
    329      -0.1397      2.00000
    330      -0.1290      2.00000
    331      -0.1177      2.00000
    332      -0.1164      2.00000
    333      -0.0870      2.00000
    334      -0.0653      2.00000
    335      -0.0440      2.00000
    336      -0.0087      2.00000
    337       0.0048      2.00000
    338       0.0162      2.00000
    339       0.0462      2.00000
    340       0.0503      2.00000
    341       0.0699      2.00000
    342       0.0870      2.00000
    343       0.0974      2.00000
    344       0.1275      2.00000
    345       0.1542      2.00000
    346       0.1778      2.00000
    347       0.2017      2.00000
    348       0.2162      2.00000
    349       0.2209      2.00000
    350       0.2460      2.00000
    351       0.2560      2.00000
    352       0.2817      2.00000
    353       0.3055      2.00000
    354       0.3367      2.00000
    355       0.3484      2.00000
    356       0.3830      2.00000
    357       0.4094      2.00000
    358       0.4192      2.00000
    359       0.4496      2.00000
    360       0.4775      2.00000
    361       0.4953      2.00000
    362       0.5263      2.00000
    363       0.5492      2.00000
    364       0.5593      2.00000
    365       0.6460      2.00000
    366       0.6767      2.00000
    367       0.6907      2.00000
    368       0.7079      2.00000
    369       0.7226      2.00000
    370       0.8577      2.00000
    371       0.8720      2.00000
    372       0.8999      2.00000
    373       0.9362      2.00000
    374       0.9746      2.00000
    375       0.9916      2.00000
    376       1.0084      2.00000
    377       1.0463      2.00000
    378       1.0611      2.00000
    379       1.0718      2.00000
    380       1.0976      2.00000
    381       1.1120      2.00000
    382       1.1149      2.00000
    383       1.1686      2.00000
    384       1.1712      2.00000
    385       1.2071      2.00000
    386       1.2214      2.00000
    387       1.2260      2.00000
    388       1.2438      2.00000
    389       1.2482      2.00000
    390       1.2634      2.00000
    391       1.2749      2.00000
    392       1.2844      2.00000
    393       1.3059      2.00000
    394       1.3347      2.00000
    395       1.3425      2.00000
    396       1.3510      2.00000
    397       1.3708      2.00000
    398       1.3908      2.00000
    399       1.4049      2.00000
    400       1.4098      2.00000
    401       1.4175      2.00000
    402       1.4297      2.00000
    403       1.4369      2.00000
    404       1.4602      2.00000
    405       1.4761      2.00000
    406       1.4816      2.00000
    407       1.5028      2.00000
    408       1.5077      2.00000
    409       1.5248      2.00000
    410       1.5422      2.00000
    411       1.5561      2.00000
    412       1.5709      2.00000
    413       1.5996      2.00000
    414       1.6054      2.00000
    415       1.6155      2.00000
    416       1.6189      2.00000
    417       1.6492      2.00000
    418       1.6574      2.00000
    419       1.6916      2.00000
    420       1.7073      2.00000
    421       1.7170      2.00000
    422       1.7350      2.00000
    423       1.7638      2.00000
    424       1.7801      2.00000
    425       1.7999      2.00000
    426       1.8121      2.00000
    427       1.8369      2.00000
    428       1.8782      2.00000
    429       1.9329      2.00000
    430       1.9647      2.00000
    431       1.9924      2.00000
    432       2.0421      2.00000
    433       7.1867      0.00000
    434       7.9497      0.00000
    435       7.9657      0.00000
    436       8.0730      0.00000
    437       8.0968      0.00000
    438       8.1422      0.00000
    439       8.2888      0.00000
    440       8.3144      0.00000
    441       8.3904      0.00000
    442       8.4672      0.00000
    443       8.4901      0.00000
    444       8.5139      0.00000
    445       8.5532      0.00000
    446       8.5826      0.00000
    447       8.5996      0.00000
    448       8.6153      0.00000
    449       8.6544      0.00000
    450       8.6761      0.00000
    451       8.6862      0.00000
    452       8.7248      0.00000
    453       8.7452      0.00000
    454       8.8015      0.00000
    455       8.8219      0.00000
    456       8.8367      0.00000
    457       8.8596      0.00000
    458       8.8782      0.00000
    459       8.8987      0.00000
    460       8.9388      0.00000
    461       8.9622      0.00000
    462       8.9776      0.00000
    463       9.0031      0.00000
    464       9.0087      0.00000
    465       9.0196      0.00000
    466       9.0468      0.00000
    467       9.0538      0.00000
    468       9.0924      0.00000
    469       9.1005      0.00000
    470       9.1168      0.00000
    471       9.1390      0.00000
    472       9.1605      0.00000
    473       9.1837      0.00000
    474       9.1955      0.00000
    475       9.2143      0.00000
    476       9.2214      0.00000
    477       9.2269      0.00000
    478       9.2408      0.00000
    479       9.2488      0.00000
    480       9.2689      0.00000
    481       9.2804      0.00000
    482       9.2962      0.00000
    483       9.3267      0.00000
    484       9.3400      0.00000
    485       9.3542      0.00000
    486       9.3623      0.00000
    487       9.3658      0.00000
    488       9.3881      0.00000
    489       9.3971      0.00000
    490       9.4181      0.00000
    491       9.4190      0.00000
    492       9.4321      0.00000
    493       9.4711      0.00000
    494       9.4732      0.00000
    495       9.4989      0.00000
    496       9.5153      0.00000
    497       9.5332      0.00000
    498       9.5441      0.00000
    499       9.5630      0.00000
    500       9.5670      0.00000
    501       9.5784      0.00000
    502       9.5825      0.00000
    503       9.6023      0.00000
    504       9.6153      0.00000
    505       9.6263      0.00000
    506       9.6401      0.00000
    507       9.6589      0.00000
    508       9.6723      0.00000
    509       9.6928      0.00000
    510       9.7019      0.00000
    511       9.7057      0.00000
    512       9.7143      0.00000
    513       9.7263      0.00000
    514       9.7554      0.00000
    515       9.7621      0.00000
    516       9.7855      0.00000
    517       9.8002      0.00000
    518       9.8106      0.00000
    519       9.8291      0.00000
    520       9.8421      0.00000
    521       9.8602      0.00000
    522       9.8744      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.023  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16936.36583-16776.83078-15841.69347    34.92216   -12.62037   -52.80685
  Hartree  5567.39610  5641.90781  6093.54567    16.50849     3.28068   -23.54397
  E(xc)   -4053.81345 -4053.18406 -4048.89887     0.17227    -0.23687    -0.12323
  Local   -1909.43228 -2122.81572 -3451.67319   -43.57570    -1.67747    69.47842
  n-local -2183.61479 -2182.97788 -2199.83035     1.21345     1.00346    -0.47157
  augment  1164.25311  1162.93486  1165.26779    -0.68484     0.56010     0.52302
  Kinetic 15138.86498 15115.63990 15070.24997   -13.09203     8.83567     6.63106
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80869   -51.42240   -49.12896    -4.53618    -0.85480    -0.31311
  in kB     -47.72870   -50.28458   -48.04188    -4.43581    -0.83589    -0.30618
  external pressure =      -48.69 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.369E+01 0.984E+02   -.113E+03 0.590E+01 -.125E+03   0.177E+02 -.959E+01 0.266E+02   -.280E-03 -.338E-03 0.240E-03
   0.987E+02 -.124E+00 0.104E+03   -.119E+03 0.760E+01 -.130E+03   0.205E+02 -.748E+01 0.264E+02   -.682E-04 -.188E-03 0.217E-03
   0.105E+03 0.536E+01 0.890E+02   -.123E+03 0.474E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   -.273E-04 -.319E-03 -.101E-02
   -.888E+02 0.347E+01 -.958E+02   0.105E+03 -.149E+02 0.122E+03   -.164E+02 0.114E+02 -.263E+02   -.107E-03 -.309E-03 0.127E-03
   -.109E+03 0.837E+00 -.104E+03   0.128E+03 -.100E+02 0.132E+03   -.188E+02 0.920E+01 -.275E+02   -.151E-03 -.391E-03 -.882E-03
   -.890E+02 -.175E+01 -.103E+03   0.106E+03 -.878E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   -.175E-03 -.346E-03 0.175E-03
   -.501E+02 0.789E+02 0.983E+02   0.509E+02 -.988E+02 -.125E+03   -.846E+00 0.199E+02 0.266E+02   0.406E-03 -.242E-04 0.229E-03
   -.576E+02 0.788E+02 0.104E+03   0.618E+02 -.996E+02 -.130E+03   -.422E+01 0.208E+02 0.269E+02   0.335E-03 -.276E-04 0.221E-03
   -.592E+02 0.896E+02 0.849E+02   0.595E+02 -.110E+03 -.110E+03   -.306E+00 0.203E+02 0.250E+02   0.163E-03 0.235E-03 -.114E-02
   0.415E+02 -.729E+02 -.933E+02   -.401E+02 0.925E+02 0.120E+03   -.147E+01 -.196E+02 -.264E+02   0.780E-04 -.576E-04 0.541E-05
   0.664E+02 -.856E+02 -.104E+03   -.688E+02 0.106E+03 0.132E+03   0.243E+01 -.207E+02 -.275E+02   0.491E-03 -.252E-04 -.925E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.585E+00 -.197E+02 -.274E+02   0.300E-03 -.276E-04 0.140E-03
   -.419E+02 -.821E+02 0.992E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.998E+01 0.269E+02   -.176E-03 0.308E-03 0.228E-03
   -.383E+02 -.831E+02 0.101E+03   0.555E+02 0.927E+02 -.128E+03   -.171E+02 -.956E+01 0.276E+02   -.830E-04 -.305E-04 0.153E-03
   -.444E+02 -.905E+02 0.101E+03   0.615E+02 0.997E+02 -.127E+03   -.171E+02 -.930E+01 0.260E+02   -.437E-03 -.226E-03 -.103E-02
   0.391E+02 0.706E+02 -.106E+03   -.560E+02 -.782E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.198E-03 0.109E-03 0.272E-03
   0.522E+02 0.741E+02 -.993E+02   -.698E+02 -.827E+02 0.127E+03   0.176E+02 0.860E+01 -.278E+02   -.214E-03 0.224E-03 -.751E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.897E+01 -.278E+02   -.162E-03 0.419E-03 0.205E-03
   -.913E+02 -.498E+01 0.100E+03   0.109E+03 -.413E+01 -.128E+03   -.174E+02 0.911E+01 0.273E+02   -.264E-03 -.476E-03 0.131E-03
   -.977E+02 -.179E+01 0.102E+03   0.114E+03 -.808E+01 -.130E+03   -.163E+02 0.987E+01 0.287E+02   -.212E-03 -.135E-03 0.517E-03
   -.924E+02 -.132E+01 0.101E+03   0.109E+03 -.830E+01 -.127E+03   -.171E+02 0.962E+01 0.264E+02   -.271E-03 -.440E-03 -.450E-04
   0.852E+02 -.809E-01 -.103E+03   -.101E+03 0.107E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.199E-03 -.446E-03 0.323E-03
   0.865E+02 -.428E+01 -.876E+02   -.101E+03 0.154E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   -.668E-04 -.399E-03 0.518E-03
   0.849E+02 0.491E+01 -.104E+03   -.101E+03 0.518E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   -.165E-03 -.333E-03 -.115E-03
   0.522E+02 -.787E+02 0.100E+03   -.525E+02 0.988E+02 -.127E+03   0.299E+00 -.201E+02 0.272E+02   0.414E-03 -.234E-05 0.258E-03
   0.587E+02 -.774E+02 0.102E+03   -.583E+02 0.969E+02 -.131E+03   -.445E+00 -.194E+02 0.283E+02   0.298E-03 -.910E-04 0.443E-03
   0.501E+02 -.790E+02 0.101E+03   -.501E+02 0.986E+02 -.128E+03   0.971E-02 -.196E+02 0.266E+02   0.404E-03 -.573E-04 -.880E-06
   -.442E+02 0.750E+02 -.103E+03   0.428E+02 -.944E+02 0.130E+03   0.137E+01 0.193E+02 -.272E+02   0.352E-03 -.224E-04 0.350E-03
   -.446E+02 0.803E+02 -.825E+02   0.413E+02 -.995E+02 0.108E+03   0.336E+01 0.192E+02 -.259E+02   0.245E-03 -.116E-03 0.579E-03
   -.481E+02 0.756E+02 -.103E+03   0.474E+02 -.954E+02 0.131E+03   0.783E+00 0.198E+02 -.282E+02   0.269E-03 -.649E-04 0.504E-04
   0.415E+02 0.838E+02 0.100E+03   -.583E+02 -.957E+02 -.127E+03   0.167E+02 0.118E+02 0.269E+02   -.295E-03 0.225E-03 0.137E-03
   0.502E+02 0.707E+02 0.104E+03   -.666E+02 -.821E+02 -.129E+03   0.164E+02 0.112E+02 0.256E+02   -.284E-03 -.111E-02 0.426E-03
   0.455E+02 0.811E+02 0.970E+02   -.627E+02 -.912E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.108E-03 0.362E-03 0.156E-04
   -.441E+02 -.758E+02 -.102E+03   0.617E+02 0.849E+02 0.129E+03   -.176E+02 -.909E+01 -.270E+02   -.227E-03 0.399E-03 0.302E-03
   -.500E+02 -.708E+02 -.983E+02   0.678E+02 0.796E+02 0.124E+03   -.178E+02 -.890E+01 -.253E+02   -.165E-03 -.261E-03 0.332E-03
   -.416E+02 -.814E+02 -.101E+03   0.593E+02 0.916E+02 0.129E+03   -.177E+02 -.102E+02 -.279E+02   -.115E-03 0.513E-03 -.147E-03
   -.654E+02 -.239E+02 -.347E+01   0.911E+02 0.430E+02 0.380E+01   -.258E+02 -.191E+02 -.333E+00   -.310E-03 -.106E-03 0.351E-03
   -.749E+02 -.246E+02 -.382E+01   0.101E+03 0.441E+02 0.506E+01   -.259E+02 -.194E+02 -.123E+01   -.213E-03 -.238E-03 0.613E-03
   -.656E+02 -.246E+02 -.180E+01   0.916E+02 0.435E+02 0.225E+01   -.260E+02 -.188E+02 -.449E+00   -.695E-03 -.319E-03 -.845E-03
   0.626E+02 0.250E+02 0.258E+01   -.885E+02 -.439E+02 -.292E+01   0.259E+02 0.189E+02 0.343E+00   -.449E-03 -.174E-03 0.222E-03
   0.751E+02 0.226E+02 0.457E+01   -.992E+02 -.436E+02 -.512E+01   0.241E+02 0.211E+02 0.543E+00   0.114E-03 -.315E-03 -.404E-03
   0.638E+02 0.231E+02 -.519E-01   -.895E+02 -.422E+02 0.104E+00   0.257E+02 0.191E+02 -.525E-01   -.579E-03 -.265E-03 0.147E-03
   0.524E+02 -.411E+02 -.347E+01   -.819E+02 0.539E+02 0.359E+01   0.295E+02 -.127E+02 -.118E+00   0.280E-03 -.221E-03 0.319E-03
   0.537E+02 -.329E+02 -.235E+01   -.832E+02 0.464E+02 0.216E+01   0.295E+02 -.135E+02 0.194E+00   0.143E-03 -.321E-03 0.565E-03
   0.513E+02 -.471E+02 0.115E+01   -.805E+02 0.602E+02 -.630E+00   0.293E+02 -.131E+02 -.526E+00   0.581E-03 -.543E-03 -.958E-03
   -.520E+02 0.475E+02 0.182E+01   0.811E+02 -.602E+02 -.236E+01   -.291E+02 0.127E+02 0.535E+00   0.249E-03 -.263E-03 0.227E-03
   -.590E+02 0.171E+02 0.664E+01   0.897E+02 -.274E+02 -.712E+01   -.308E+02 0.102E+02 0.498E+00   0.320E-04 -.854E-03 -.170E-03
   -.524E+02 0.428E+02 0.263E-01   0.818E+02 -.555E+02 -.132E+00   -.295E+02 0.127E+02 0.111E+00   0.543E-03 -.288E-03 0.202E-03
   0.110E+02 0.664E+02 0.132E+01   -.728E+01 -.983E+02 -.158E+01   -.375E+01 0.318E+02 0.254E+00   -.462E-04 0.313E-03 0.338E-03
   0.211E+01 0.679E+02 0.758E+01   0.275E+01 -.997E+02 -.792E+01   -.483E+01 0.317E+02 0.320E+00   0.374E-03 0.371E-03 0.346E-03
   0.100E+02 0.699E+02 0.264E+01   -.638E+01 -.102E+03 -.269E+01   -.364E+01 0.318E+02 0.466E-01   0.763E-04 0.634E-03 -.906E-03
   -.864E+01 -.704E+02 -.825E+01   0.515E+01 0.102E+03 0.903E+01   0.350E+01 -.320E+02 -.783E+00   -.278E-04 0.311E-03 0.189E-03
   0.664E+01 -.621E+02 -.766E+00   -.133E+02 0.936E+02 0.791E+00   0.666E+01 -.315E+02 -.196E-01   0.219E-03 0.316E-03 -.346E-03
   -.105E+02 -.661E+02 -.369E+01   0.674E+01 0.980E+02 0.414E+01   0.378E+01 -.318E+02 -.443E+00   -.658E-04 0.619E-03 0.209E-03
   -.859E+02 0.129E+02 0.247E+01   0.114E+03 0.190E+01 -.341E+01   -.285E+02 -.148E+02 0.947E+00   0.242E-03 -.263E-03 0.336E-03
   -.823E+02 0.345E+01 0.258E+02   0.110E+03 0.122E+02 -.296E+02   -.279E+02 -.156E+02 0.379E+01   0.260E-03 -.237E-03 0.459E-03
   -.873E+02 0.150E+02 0.995E+00   0.116E+03 -.469E-01 -.155E+01   -.285E+02 -.150E+02 0.563E+00   0.302E-03 -.245E-03 -.721E-03
   0.850E+02 -.140E+02 -.199E+01   -.114E+03 -.827E+00 0.159E+01   0.286E+02 0.148E+02 0.413E+00   0.191E-03 -.316E-03 0.197E-03
   0.638E+02 0.819E+01 -.139E+02   -.899E+02 -.248E+02 0.158E+02   0.262E+02 0.166E+02 -.183E+01   0.403E-03 -.382E-03 -.412E-03
   0.853E+02 -.129E+02 0.122E+01   -.114E+03 -.190E+01 -.153E+01   0.284E+02 0.148E+02 0.326E+00   0.286E-03 -.236E-03 0.253E-03
   0.324E+02 -.805E+02 0.352E+01   -.594E+02 0.977E+02 -.458E+01   0.270E+02 -.172E+02 0.107E+01   0.355E-04 0.394E-03 0.325E-03
   0.357E+02 -.736E+02 0.106E+02   -.630E+02 0.905E+02 -.136E+02   0.273E+02 -.169E+02 0.297E+01   -.145E-04 0.378E-03 0.456E-03
   0.323E+02 -.852E+02 0.340E+01   -.595E+02 0.103E+03 -.420E+01   0.272E+02 -.175E+02 0.812E+00   -.118E-03 0.443E-03 -.603E-03
   -.340E+02 0.838E+02 -.129E+01   0.611E+02 -.101E+03 0.754E+00   -.272E+02 0.176E+02 0.548E+00   -.204E-04 0.400E-03 0.259E-03
   -.519E+02 0.553E+02 -.209E+01   0.798E+02 -.691E+02 0.324E+01   -.279E+02 0.137E+02 -.116E+01   0.176E-03 0.457E-03 -.521E-03
   -.316E+02 0.805E+02 -.148E+01   0.587E+02 -.977E+02 0.146E+01   -.270E+02 0.173E+02 0.135E-01   -.991E-05 0.370E-03 0.214E-03
   0.551E+02 0.675E+02 -.330E+01   -.566E+02 -.996E+02 0.308E+01   0.142E+01 0.321E+02 0.229E+00   -.340E-03 -.130E-03 0.331E-03
   0.681E+02 0.719E+02 -.473E+01   -.710E+02 -.104E+03 0.505E+01   0.284E+01 0.323E+02 -.305E+00   -.541E-03 -.287E-03 0.648E-03
   0.557E+02 0.651E+02 -.294E+01   -.572E+02 -.972E+02 0.354E+01   0.150E+01 0.321E+02 -.576E+00   -.384E-03 -.256E-03 -.584E-03
   -.524E+02 -.668E+02 0.998E+01   0.538E+02 0.987E+02 -.121E+02   -.142E+01 -.319E+02 0.216E+01   -.371E-03 -.978E-04 0.150E-03
   -.430E+02 -.626E+02 0.154E+02   0.428E+02 0.940E+02 -.177E+02   0.127E+00 -.314E+02 0.221E+01   -.483E-03 -.510E-03 -.667E-03
   -.546E+02 -.684E+02 0.479E+01   0.560E+02 0.100E+03 -.567E+01   -.140E+01 -.321E+02 0.879E+00   -.285E-03 -.195E-03 0.150E-03
   -.119E+00 0.237E+00 0.291E+02   0.237E+00 0.122E+00 -.620E+02   -.118E+00 -.360E+00 0.329E+02   0.276E-04 -.343E-04 0.393E-03
   -.146E+02 -.342E+02 0.158E+02   0.233E+02 0.540E+02 -.402E+02   -.868E+01 -.197E+02 0.243E+02   0.622E-03 0.118E-02 -.159E-02
   0.195E+01 0.313E+01 0.455E+02   -.206E+01 -.301E+01 -.785E+02   0.112E+00 -.122E+00 0.330E+02   0.753E-04 0.420E-04 -.355E-03
   0.272E+00 -.959E+00 0.267E+02   0.208E+00 0.221E+01 -.594E+02   -.484E+00 -.126E+01 0.327E+02   0.189E-04 -.672E-04 0.246E-03
   0.295E+02 0.631E+02 -.694E+01   -.435E+02 -.101E+03 -.220E+01   0.140E+02 0.377E+02 0.907E+01   0.104E-02 0.216E-02 -.454E-04
   0.159E+00 0.367E+00 0.324E+02   -.205E+00 -.207E+00 -.653E+02   0.455E-01 -.159E+00 0.329E+02   0.294E-04 -.144E-04 0.356E-03
   0.106E+03 0.450E+02 -.502E-01   -.104E+03 -.458E+02 0.909E-01   -.191E+01 0.827E+00 -.382E-01   -.488E-03 0.316E-03 0.506E-03
   0.980E+02 0.345E+02 -.267E+01   -.959E+02 -.351E+02 0.230E+01   -.209E+01 0.556E+00 0.352E+00   -.496E-03 -.621E-05 0.943E-03
   0.111E+03 0.474E+02 0.146E+02   -.109E+03 -.482E+02 -.138E+02   -.183E+01 0.790E+00 -.734E+00   -.334E-03 0.754E-03 -.157E-02
   -.107E+03 -.474E+02 -.312E+01   0.105E+03 0.481E+02 0.271E+01   0.197E+01 -.780E+00 0.407E+00   -.373E-03 0.407E-03 0.507E-03
   -.108E+03 -.588E+02 -.235E+00   0.105E+03 0.579E+02 0.549E+00   0.262E+01 0.877E+00 -.327E+00   -.876E-03 -.520E-04 -.486E-03
   -.108E+03 -.475E+02 0.116E+02   0.106E+03 0.483E+02 -.111E+02   0.199E+01 -.775E+00 -.512E+00   -.480E-03 0.283E-03 0.244E-03
   -.959E+02 0.699E+02 0.154E+01   0.955E+02 -.678E+02 -.150E+01   0.331E+00 -.211E+01 -.366E-01   -.199E-04 -.641E-03 0.574E-03
   -.909E+02 0.586E+02 -.616E+01   0.907E+02 -.568E+02 0.508E+01   0.240E+00 -.177E+01 0.106E+01   -.444E-04 -.323E-03 0.671E-03
   -.970E+02 0.768E+02 0.202E+02   0.969E+02 -.747E+02 -.194E+02   0.103E+00 -.205E+01 -.741E+00   -.434E-03 -.737E-03 -.145E-02
   0.889E+02 -.738E+02 -.174E+01   -.887E+02 0.717E+02 0.147E+01   -.225E+00 0.213E+01 0.275E+00   -.129E-03 -.600E-03 0.510E-03
   0.118E+03 -.497E+02 0.205E+00   -.115E+03 0.477E+02 0.341E-01   -.291E+01 0.203E+01 -.238E+00   0.749E-04 -.411E-03 -.732E-03
   0.954E+02 -.696E+02 0.833E+01   -.951E+02 0.675E+02 -.784E+01   -.321E+00 0.210E+01 -.495E+00   -.734E-04 -.608E-03 0.269E-03
   -.109E+02 -.118E+03 0.263E+01   0.927E+01 0.117E+03 -.254E+01   0.162E+01 0.135E+01 -.901E-01   0.586E-03 0.300E-03 0.604E-03
   0.531E+01 -.106E+03 -.627E+01   -.636E+01 0.105E+03 0.548E+01   0.101E+01 0.147E+01 0.786E+00   0.816E-03 0.306E-03 0.555E-03
   -.839E+01 -.119E+03 0.233E+02   0.674E+01 0.118E+03 -.226E+02   0.164E+01 0.119E+01 -.781E+00   0.790E-03 0.249E-05 -.140E-02
   0.149E+02 0.112E+03 -.767E+01   -.132E+02 -.111E+03 0.716E+01   -.173E+01 -.129E+01 0.507E+00   0.584E-03 0.179E-03 0.555E-03
   -.363E+02 0.118E+03 0.763E+00   0.354E+02 -.115E+03 -.751E+00   0.807E+00 -.334E+01 -.823E-02   0.101E-02 0.419E-03 -.696E-03
   0.119E+02 0.118E+03 0.836E+01   -.103E+02 -.116E+03 -.787E+01   -.163E+01 -.131E+01 -.484E+00   0.633E-03 0.313E-03 0.342E-03
   0.194E+01 0.677E+01 -.638E+02   -.164E+01 -.676E+01 0.633E+02   -.306E+00 -.216E-01 0.467E+00   -.447E-04 0.473E-04 0.863E-03
   -.132E+02 0.185E+01 -.371E+02   0.128E+02 -.191E+01 0.379E+02   0.351E+00 0.377E-01 -.765E+00   0.487E-04 0.338E-04 -.179E-02
   0.180E+01 0.900E+00 -.511E+02   -.174E+01 -.886E+00 0.514E+02   -.591E-01 -.179E-01 -.368E+00   -.207E-04 0.649E-05 0.792E-03
   0.324E+01 0.153E+02 0.386E+02   -.314E+01 -.150E+02 -.393E+02   -.108E+00 -.343E+00 0.757E+00   -.897E-05 0.106E-03 0.804E-03
   0.286E+01 -.833E+01 0.656E+02   -.314E+01 0.833E+01 -.647E+02   0.272E+00 -.286E-02 -.895E+00   -.976E-04 -.931E-04 -.171E-02
   -.582E+00 -.515E+00 0.528E+02   0.592E+00 0.512E+00 -.528E+02   -.112E-01 0.470E-02 -.781E-01   -.387E-04 0.375E-04 0.806E-03
   0.477E+01 0.107E+01 -.630E+02   -.463E+01 -.108E+01 0.628E+02   -.140E+00 -.962E-04 0.216E+00   -.777E-05 0.337E-04 0.345E-03
   0.877E+01 -.195E+02 -.544E+02   -.908E+01 0.192E+02 0.538E+02   0.305E+00 0.273E+00 0.621E+00   0.335E-05 -.125E-03 0.522E-03
   0.266E+01 -.936E-01 -.406E+02   -.261E+01 0.955E-01 0.415E+02   -.493E-01 -.948E-02 -.906E+00   -.101E-03 0.915E-04 -.743E-03
   -.624E+01 0.320E+01 0.425E+02   0.619E+01 -.318E+01 -.430E+02   0.479E-01 -.169E-01 0.454E+00   -.573E-05 0.262E-04 0.338E-03
   -.154E+02 0.257E+02 0.396E+02   0.153E+02 -.255E+02 -.406E+02   0.441E-01 -.183E+00 0.924E+00   0.208E-04 -.169E-03 0.693E-03
   -.367E+01 -.149E+01 0.668E+02   0.357E+01 0.151E+01 -.662E+02   0.103E+00 -.189E-01 -.618E+00   0.601E-04 -.683E-04 -.938E-03
   0.102E+02 0.410E+02 0.153E+00   -.112E+02 -.402E+02 -.768E-02   0.101E+01 -.733E+00 -.148E+00   -.448E-04 -.841E-03 0.308E-03
   0.831E+01 0.330E+02 0.102E+02   -.945E+01 -.324E+02 -.102E+02   0.115E+01 -.576E+00 -.636E-01   -.941E-04 -.686E-03 0.475E-03
   0.852E+01 0.438E+02 -.112E+01   -.951E+01 -.430E+02 0.158E+01   0.994E+00 -.822E+00 -.455E+00   -.368E-04 -.921E-03 -.835E-03
   -.673E+01 -.432E+02 -.567E-01   0.773E+01 0.424E+02 -.645E-01   -.997E+00 0.855E+00 0.116E+00   -.249E-04 -.801E-03 0.222E-03
   -.201E+02 -.350E+02 -.284E+01   0.219E+02 0.339E+02 0.276E+01   -.179E+01 0.108E+01 0.928E-01   -.246E-03 -.646E-03 -.346E-03
   -.977E+01 -.413E+02 0.117E+01   0.108E+02 0.405E+02 -.783E+00   -.103E+01 0.795E+00 -.391E+00   -.115E-04 -.940E-03 0.139E-03
   -.409E+02 -.130E+02 0.288E+00   0.407E+02 0.117E+02 -.144E+00   0.158E+00 0.128E+01 -.144E+00   0.718E-03 0.417E-03 0.253E-03
   -.408E+02 -.125E+02 0.596E+01   0.406E+02 0.113E+02 -.632E+01   0.123E+00 0.119E+01 0.358E+00   0.709E-03 0.363E-03 0.436E-03
   -.430E+02 -.137E+02 -.130E+01   0.427E+02 0.125E+02 0.197E+01   0.308E+00 0.117E+01 -.654E+00   0.889E-03 0.576E-03 -.869E-03
   0.410E+02 0.144E+02 0.173E+01   -.408E+02 -.132E+02 -.173E+01   -.281E+00 -.126E+01 0.436E-02   0.690E-03 0.471E-03 0.217E-03
   0.493E+02 0.198E+01 0.447E+00   -.492E+02 0.162E+00 -.346E+00   -.927E-01 -.214E+01 -.102E+00   0.780E-03 0.224E-03 -.289E-03
   0.413E+02 0.123E+02 0.595E+00   -.412E+02 -.110E+02 -.269E+00   -.180E+00 -.131E+01 -.330E+00   0.794E-03 0.481E-03 0.150E-03
   0.315E+02 -.281E+02 -.149E+01   -.304E+02 0.286E+02 0.164E+01   -.113E+01 -.512E+00 -.158E+00   -.685E-03 0.449E-03 0.280E-03
   0.307E+02 -.245E+02 -.362E+01   -.301E+02 0.248E+02 0.307E+01   -.629E+00 -.298E+00 0.553E+00   -.571E-03 0.346E-03 0.369E-03
   0.320E+02 -.335E+02 0.174E+01   -.308E+02 0.339E+02 -.112E+01   -.120E+01 -.410E+00 -.614E+00   -.904E-03 0.423E-03 -.763E-03
   -.302E+02 0.283E+02 0.551E-01   0.289E+02 -.289E+02 -.161E+00   0.129E+01 0.592E+00 0.996E-01   -.607E-03 0.401E-03 0.261E-03
   -.198E+02 0.137E+02 0.936E+01   0.192E+02 -.149E+02 -.823E+01   0.633E+00 0.108E+01 -.112E+01   -.515E-03 0.395E-03 -.169E-03
   -.320E+02 0.289E+02 0.579E+00   0.308E+02 -.293E+02 -.124E+00   0.122E+01 0.474E+00 -.454E+00   -.800E-03 0.461E-03 0.102E-03
   0.116E+01 0.195E+01 -.753E+02   -.130E+01 -.224E+01 0.831E+02   0.122E+00 0.274E+00 -.783E+01   0.856E-05 0.660E-06 0.752E-04
   -.549E+01 -.161E+02 -.717E+02   0.663E+01 0.193E+02 0.791E+02   -.114E+01 -.313E+01 -.737E+01   0.593E-04 0.114E-03 -.303E-03
   -.128E+00 0.218E+00 -.754E+02   0.140E+00 -.250E+00 0.832E+02   -.128E-01 0.295E-01 -.785E+01   0.334E-05 -.204E-05 0.364E-04
   0.241E+00 0.751E+00 -.753E+02   -.275E+00 -.832E+00 0.832E+02   0.320E-01 0.776E-01 -.785E+01   0.797E-05 -.871E-05 0.780E-04
   -.102E+02 -.246E+02 0.493E+02   0.121E+02 0.297E+02 -.545E+02   -.181E+01 -.487E+01 0.532E+01   0.464E-04 0.661E-04 0.109E-03
   0.477E-01 0.812E+00 -.743E+02   -.405E-01 -.890E+00 0.821E+02   -.112E-01 0.717E-01 -.784E+01   0.116E-04 -.118E-05 -.335E-04
   0.143E+02 0.291E+02 -.592E+02   -.163E+02 -.336E+02 0.652E+02   0.205E+01 0.465E+01 -.595E+01   -.413E-05 -.177E-04 0.112E-03
 -----------------------------------------------------------------------------------------------
   -.206E+01 -.125E+02 -.123E+03   0.693E-12 -.682E-12 0.128E-12   0.206E+01 0.125E+02 0.123E+03   0.140E-02 -.211E-02 -.135E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84577      0.70609      0.42740         0.001019     -0.002827      0.006691
      2.69479      0.61620      7.40588         0.019914      0.002362     -0.008648
      2.84481      0.68803     14.24410         0.007164     -0.003484      0.005379
      1.89638      7.54603      6.38669         0.006058     -0.007381     -0.003755
      2.04585      7.57007     13.26890         0.020375     -0.006551     -0.002723
      1.89267      7.55948     20.20767         0.007482     -0.004407      0.006238
      7.57152      2.12702      0.44069        -0.000186      0.003266      0.007094
      7.69513      2.08562      7.41682        -0.008848      0.008274     -0.006002
      7.49991      2.12296     14.27089        -0.015636      0.009292      0.005670
     -2.65816      6.12987      6.35700        -0.012662      0.002996      0.003416
     -2.85430      6.22548     13.24242        -0.008038      0.000385     -0.006975
     -2.71167      6.14261     20.19489        -0.003845      0.005151      0.004856
      3.95407      5.46906      0.42205        -0.004968     -0.004987      0.004700
      3.95421      5.40459      7.33010        -0.013772     -0.035153     -0.002057
      3.93563      5.38855     14.22422        -0.007261     -0.029281     -0.013947
      0.84216      2.93694      6.42901        -0.006179     -0.007479      0.000620
      0.77655      2.71828     13.33715        -0.006984      0.013541      0.014966
      0.83871      2.89203     20.22096        -0.004495      0.004241      0.011413
      1.94164      7.62623      3.89051        -0.009202     -0.008780     -0.005615
      1.92512      7.55021     10.77717         0.031421      0.002950     -0.003999
      1.92847      7.59309     17.70625        -0.003398     -0.004703     -0.000085
      2.93128      0.74193      2.92990        -0.000063     -0.005014      0.002211
      3.00642      0.74172      9.88804         0.016364     -0.014926     -0.007825
      2.89726      0.69922     16.74620         0.008020     -0.014326      0.000724
     -2.71495      6.16465      3.85865         0.005628     -0.003651     -0.001639
     -2.71946      6.16683     10.75435        -0.021387      0.012831     -0.011037
     -2.73729      6.15112     17.69212         0.002717      0.001648     -0.001749
      7.47043      2.17009      2.94032        -0.001041     -0.000410      0.002630
      7.35033      2.20305      9.88743        -0.009761     -0.004923     -0.008306
      7.45903      2.15891     16.76914         0.001159      0.005518      0.000267
      0.83729      2.74441      3.92587        -0.007404     -0.003366     -0.000985
      0.75241      2.49810     10.88821        -0.008802     -0.083117      0.018808
      0.82056      2.81159     17.72224        -0.004353     -0.002627      0.005275
      3.97038      5.43108      2.92431        -0.003538      0.004587      0.000314
      3.96506      5.44217      9.84041         0.001989     -0.017856     -0.004029
      3.95490      5.43280     16.73275        -0.008209      0.016357     -0.016883
     -0.82861      4.04032      1.69342         0.005063      0.006858      0.004854
     -0.83602      4.03952      8.68945         0.006343     -0.001978      0.010682
     -0.85270      4.02131     15.50452         0.001962      0.012497      0.002191
      5.64218      4.26982      5.10484         0.002728      0.004898     -0.003272
      5.65628      4.22143     12.00533         0.010689     -0.004463     -0.002786
      5.62672      4.25443     18.94195         0.007147      0.010915     -0.000320
      1.72338      5.54628      1.68195        -0.012266      0.000047      0.001652
      1.72253      5.56967      8.59602        -0.010047      0.001287      0.004682
      1.71150      5.52151     15.48918        -0.014308     -0.005911     -0.008727
      3.07148      2.75023      5.15437        -0.012792     -0.002982     -0.003141
      3.03480      2.67586     12.06166        -0.016099     -0.041679      0.011215
      3.06970      2.75632     18.94537        -0.014377      0.002867      0.005291
     -0.84741      7.01266      1.65949         0.001726     -0.012153      0.000456
     -0.83943      7.00318      8.58674         0.023539     -0.009696     -0.013979
     -0.86866      6.97946     15.46922         0.010414     -0.016935     -0.004959
      5.67494      1.31337      5.17484         0.000423     -0.013674     -0.000917
      5.65405      1.25301     12.06193         0.016716     -0.011802      0.005416
      5.64467      1.28884     18.96177         0.002847     -0.015930      0.005858
      5.04105      1.05100      1.62014        -0.003796     -0.004832      0.002080
      4.98917      1.06347      8.42067         0.008405      0.000329     -0.004807
      5.02505      1.01880     15.44896         0.001961     -0.007272      0.007588
     -0.23903      7.27993      5.11372        -0.005889     -0.007570      0.006216
     -0.15488      7.18923     12.12004         0.017773     -0.006888     -0.006604
     -0.24377      7.24992     18.92763        -0.003057     -0.006780      0.007608
      6.16336      3.85256      1.62483         0.002340     -0.001730      0.004184
      6.16754      3.84504      8.45405        -0.000004      0.001246      0.000768
      6.13883      3.85480     15.46428        -0.003096      0.003235      0.015725
     -1.34717      4.43177      5.08146        -0.000450     -0.003433      0.009979
     -1.37397      4.53480     12.09404         0.001786      0.012237     -0.018328
     -1.36599      4.44386     18.93119         0.003025     -0.000710      0.003648
      3.16388      3.42214      1.65878        -0.001274      0.002924      0.007020
      3.10828      3.41239      8.62472        -0.018692     -0.010760      0.015793
      3.14394      3.39123     15.50551        -0.000724     -0.002650      0.021529
      1.62716      4.87030      5.05304        -0.005861     -0.001927      0.001642
      1.52783      4.70800     11.96498        -0.000203     -0.034046     -0.046327
      1.62756      4.87842     18.90964        -0.000792      0.004445     -0.000014
      0.01407      0.01464      1.90537        -0.000797     -0.001006      0.000815
      4.71451      8.16349      8.90841         0.006862      0.020910     -0.107183
      4.76807      8.27599     15.72909        -0.000036      0.000450      0.018834
      0.01246     -0.00177      5.37396        -0.004939     -0.006209      0.009815
      9.57434      0.05791     12.08786         0.042633      0.084819     -0.080956
      0.00633      0.01064     19.16723        -0.000249      0.000638      0.000138
      1.20503      2.08625      1.67141         0.001372     -0.002658      0.002986
      1.12150      1.99602      8.57531         0.006488     -0.002626     -0.018329
      1.19923      2.05737     15.56641         0.004969     -0.010297      0.012536
      3.58124      6.21105      5.09161        -0.002506     -0.007394      0.001118
      3.50404      6.02913     12.04773         0.009427      0.000303     -0.012829
      3.58451      6.20923     18.95367         0.002579     -0.002680     -0.000459
      7.17256      0.01637      1.65921        -0.000782      0.000631      0.000941
      7.10982      0.01813      8.52760         0.000992     -0.005552     -0.014979
      7.16551      0.00389     15.52776         0.004464      0.002742      0.005615
      2.39350      0.01687      5.08934        -0.003805     -0.002613      0.002438
      2.64455     -0.01041     12.04000         0.005543      0.001283      0.000471
      2.40039      0.00606     18.95914         0.000974      0.000301      0.003893
     -3.57013      6.21460      1.64764        -0.002788     -0.002137      0.001446
     -3.49677      6.19409      8.48527        -0.039707     -0.007496     -0.007083
      5.96182      6.21491     15.50861        -0.004120      0.001974      0.000768
     -1.18596      2.06767      5.10698        -0.005895     -0.005287      0.003310
      8.02604      2.29050     12.06350        -0.049175      0.007784      0.002680
     -1.19177      2.08292     18.96925        -0.002612     -0.000271      0.004995
      0.03391      5.50194      6.82646        -0.002289     -0.007277      0.000821
      0.02075      5.46613     13.82908         0.004319     -0.017129     -0.007150
      0.01844      5.51933     20.68879         0.000310     -0.004003      0.002927
      4.74184      2.85674      6.79231        -0.007135      0.000220     -0.001298
      4.73937      2.77107     13.79088        -0.005587     -0.001923      0.012382
      4.77363      2.78318     20.66331        -0.001160      0.001262      0.003116
      4.80120      2.75750      3.38275        -0.000385     -0.005117      0.002018
      4.76154      2.72145     10.25445        -0.004814     -0.010245     -0.001650
      4.79109      2.74865     17.25480         0.002204     -0.007417      0.009262
     -0.00013      5.56193      3.36317        -0.004172     -0.000166      0.003829
     -0.00301      5.58411     10.28005        -0.003927      0.008423     -0.007964
     -0.01092      5.52790     17.23489        -0.000345      0.000590      0.001190
      3.68773      0.27058      1.65845        -0.001990      0.015628     -0.002509
      3.66025      0.25539      8.56243         0.013376      0.012284     -0.008910
      3.67176      0.23953     15.48623         0.005700      0.011675      0.009155
      1.11918      8.05052      5.13732        -0.003239      0.010322     -0.004779
      1.18108      8.00213     12.05978         0.017441      0.010832      0.007788
      1.10962      8.02991     18.95554        -0.002083      0.020194     -0.000435
      7.51483      3.06956      1.67483        -0.015825     -0.009898      0.000418
      7.51191      3.06725      8.59999        -0.019183     -0.009935     -0.000755
      7.48285      3.06301     15.51375        -0.024329     -0.008054      0.014095
     -2.69106      5.22610      5.09403        -0.018276     -0.011271     -0.001037
     -2.75400      5.27820     12.02376        -0.016152     -0.003926     -0.001462
     -2.71793      5.22700     18.94413        -0.020231     -0.012735     -0.003599
      3.16752      4.98468      1.67293         0.013747     -0.009095     -0.001713
      3.15255      4.97507      8.58944         0.007068     -0.021692      0.004905
      3.15323      4.95280     15.50093         0.015621     -0.013928      0.004774
      1.62354      3.30940      5.13670         0.007694     -0.012192     -0.005685
      1.55637      3.14597     12.06518         0.005209     -0.036909      0.012896
      1.62448      3.31698     18.95486         0.020734     -0.008791      0.000698
     -4.77861      8.23594      6.35184        -0.009651     -0.009334      0.002047
      0.17059      0.46616     12.97020         0.004839      0.065290      0.003930
      0.00793      0.00666     20.14628        -0.000840     -0.002554     -0.001012
      0.01014      0.00461      2.88366        -0.002514     -0.002864     -0.001171
      0.27341      0.74263     11.40101         0.049571      0.160149      0.036357
      4.76981      8.26777     16.70872        -0.003989     -0.006516      0.014199
      4.45849      7.58142      9.65317         0.070950      0.184359      0.036430
 -----------------------------------------------------------------------------------
    total drift:                                0.000806     -0.005545     -0.002379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.52421941 eV

  energy  without entropy=     -941.52421941  energy(sigma->0) =     -941.52421941
 
 d Force = 0.1446754E-02[ 0.125E-02, 0.164E-02]  d Energy = 0.1448777E-02-0.202E-05
 d Force =-0.6657791E-01[-0.677E-01,-0.654E-01]  d Ewald  =-0.6657795E-01 0.414E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80869     -4.53618     -0.31311
     -4.53618    -51.42240     -0.85480
     -0.31311     -0.85480    -49.12896
  FORCES: max atom, RMS     0.200871    0.033349
  FORCE total and by dimension    0.384598    0.184359
  Stress total and by dimension   86.504434   51.422401
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.714E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2962
 eigenvalue spectrum of G is  0.1203  2.4721


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61456.48 KBytes
  max/ min on nodes  :       5755.65       4785.05

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.56: real time    8.60


----------------------------------------- Iteration   56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.4164796E-02  (-0.4100293E-01)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8759311 magnetization 

 Broyden mixing:
  rms(total) = 0.14213E-01    rms(broyden)= 0.14103E-01
  rms(prec ) = 0.14469E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.11065272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85622375
  PAW double counting   =    101757.56632869  -101753.88859214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87486570
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52838483 eV

  energy without entropy =     -941.52838483  energy(sigma->0) =     -941.52838483


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8859631E-03  (-0.1014064E-02)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8760031 magnetization 

 Broyden mixing:
  rms(total) = 0.71002E-02    rms(broyden)= 0.70789E-02
  rms(prec ) = 0.74061E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9569
  0.9569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.13017662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85732093
  PAW double counting   =    101757.85772258  -101754.17891411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85839686
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52927079 eV

  energy without entropy =     -941.52927079  energy(sigma->0) =     -941.52927079


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5026
 total energy-change (2. order) : 0.8586548E-04  (-0.2756666E-04)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8759761 magnetization 

 Broyden mixing:
  rms(total) = 0.43622E-02    rms(broyden)= 0.43598E-02
  rms(prec ) = 0.45593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6234
  1.0157  2.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.14235339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85798709
  PAW double counting   =    101757.82902636  -101754.14958678
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.84743149
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52918493 eV

  energy without entropy =     -941.52918493  energy(sigma->0) =     -941.52918493


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4149
 total energy-change (2. order) : 0.1194874E-04  (-0.2459344E-04)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8759320 magnetization 

 Broyden mixing:
  rms(total) = 0.13418E-02    rms(broyden)= 0.13398E-02
  rms(prec ) = 0.14264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3835
  2.2033  0.9735  0.9735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.15632552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85867529
  PAW double counting   =    101757.69774667  -101754.01741438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.83502832
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52917298 eV

  energy without entropy =     -941.52917298  energy(sigma->0) =     -941.52917298


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  4967
 total energy-change (2. order) : 0.6903239E-05  (-0.1424915E-05)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8759114 magnetization 

 Broyden mixing:
  rms(total) = 0.54190E-03    rms(broyden)= 0.54159E-03
  rms(prec ) = 0.57309E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3846
  2.3010  1.1462  1.1462  0.9449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.15659616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85870290
  PAW double counting   =    101757.66765283  -101753.98732440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.83477452
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52916608 eV

  energy without entropy =     -941.52916608  energy(sigma->0) =     -941.52916608


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   56(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3818
 total energy-change (2. order) : 0.3182504E-07  (-0.5443882E-06)
 number of electron     864.0000015 magnetization 
 augmentation part      122.8759114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49554.14522719
  -Hartree energ DENC   =    -17303.15627265
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.85868856
  PAW double counting   =    101757.62457524  -101753.94413960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.83519088
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52916604 eV

  energy without entropy =     -941.52916604  energy(sigma->0) =     -941.52916604


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2405       2 -71.5714       3 -71.5850       4 -71.3424       5 -71.8308
       6 -71.2531       7 -71.2277       8 -71.5486       9 -71.6440      10 -71.3621
      11 -71.7349      12 -71.2541      13 -71.2423      14 -71.5029      15 -71.6311
      16 -71.3167      17 -71.8183      18 -71.2523      19 -71.2951      20 -71.8269
      21 -71.3351      22 -71.2161      23 -71.6187      24 -71.4620      25 -71.3251
      26 -71.7577      27 -71.3261      28 -71.2058      29 -71.6773      30 -71.4804
      31 -71.2868      32 -72.0060      33 -71.3530      34 -71.2146      35 -71.6400
      36 -71.4744      37 -71.4498      38 -71.8097      39 -71.7786      40 -71.5694
      41 -72.0690      42 -71.5263      43 -71.4533      44 -71.7311      45 -71.7972
      46 -71.5741      47 -72.0181      48 -71.5321      49 -71.4600      50 -71.8091
      51 -71.7562      52 -71.5369      53 -72.1348      54 -71.5254      55 -71.4352
      56 -71.7972      57 -71.7224      58 -71.5170      59 -72.1787      60 -71.5022
      61 -71.4237      62 -71.7877      63 -71.7346      64 -71.5310      65 -72.0917
      66 -71.5013      67 -71.4333      68 -71.7172      69 -71.7514      70 -71.5305
      71 -72.1326      72 -71.5067      73 -70.9057      74 -71.2164      75 -71.1794
      76 -71.0088      77 -74.3851      78 -70.9698      79 -44.3177      80 -44.8499
      81 -44.5067      82 -44.4230      83 -45.2298      84 -44.3947      85 -44.3134
      86 -44.5983      87 -44.5729      88 -44.4275      89 -45.0032      90 -44.3757
      91 -44.3081      92 -44.6703      93 -44.5895      94 -44.4232      95 -45.1083
      96 -44.3719      97 -44.8726      98 -45.0412      99 -44.6501     100 -44.6863
     101 -45.0350     102 -44.5730     103 -44.6910     104 -45.1289     105 -44.7968
     106 -44.5821     107 -44.9992     108 -44.7320     109 -86.2721     110 -86.6287
     111 -86.5650     112 -86.3594     113 -86.9122     114 -86.3394     115 -86.2648
     116 -86.6366     117 -86.5879     118 -86.3773     119 -86.8400     120 -86.3377
     121 -86.2715     122 -86.5896     123 -86.5938     124 -86.3662     125 -86.9406
     126 -86.3450     127 -35.7224     128 -38.0339     129 -35.6807     130 -35.6344
     131 -37.6130     132 -35.8697     133 -36.0372
 
 
 
 E-fermi :   2.2792     XC(G=0): -10.0040     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3488      2.00000
      2     -36.2565      2.00000
      3     -36.2361      2.00000
      4     -36.1649      2.00000
      5     -36.1524      2.00000
      6     -36.1479      2.00000
      7     -36.1222      2.00000
      8     -35.9783      2.00000
      9     -35.9590      2.00000
     10     -35.9096      2.00000
     11     -35.8506      2.00000
     12     -35.8181      2.00000
     13     -35.7974      2.00000
     14     -35.7961      2.00000
     15     -35.7619      2.00000
     16     -35.7288      2.00000
     17     -35.7141      2.00000
     18     -35.7012      2.00000
     19     -35.7000      2.00000
     20     -35.6916      2.00000
     21     -35.6408      2.00000
     22     -35.5508      2.00000
     23     -35.5471      2.00000
     24     -35.5452      2.00000
     25     -35.5188      2.00000
     26     -35.5010      2.00000
     27     -35.4971      2.00000
     28     -35.4414      2.00000
     29     -35.4374      2.00000
     30     -35.4328      2.00000
     31     -19.1280      2.00000
     32     -18.6491      2.00000
     33     -18.5671      2.00000
     34     -18.4947      2.00000
     35     -18.3591      2.00000
     36     -18.3332      2.00000
     37     -18.3166      2.00000
     38     -18.2762      2.00000
     39     -18.2343      2.00000
     40     -18.2154      2.00000
     41     -18.1015      2.00000
     42     -18.0750      2.00000
     43     -18.0472      2.00000
     44     -18.0353      2.00000
     45     -18.0150      2.00000
     46     -18.0123      2.00000
     47     -17.9660      2.00000
     48     -17.8873      2.00000
     49     -17.8821      2.00000
     50     -17.6849      2.00000
     51     -17.5968      2.00000
     52     -17.5373      2.00000
     53     -17.5091      2.00000
     54     -17.5015      2.00000
     55     -17.4432      2.00000
     56     -17.4270      2.00000
     57     -17.3917      2.00000
     58     -17.3663      2.00000
     59     -17.3598      2.00000
     60     -17.3516      2.00000
     61     -17.3076      2.00000
     62     -17.2986      2.00000
     63     -17.2868      2.00000
     64     -17.2709      2.00000
     65     -17.2497      2.00000
     66     -17.2216      2.00000
     67     -17.2000      2.00000
     68     -17.1979      2.00000
     69     -17.1912      2.00000
     70     -17.1657      2.00000
     71     -17.1543      2.00000
     72     -17.1390      2.00000
     73     -17.1139      2.00000
     74     -17.1131      2.00000
     75     -17.0794      2.00000
     76     -17.0714      2.00000
     77     -17.0655      2.00000
     78     -17.0576      2.00000
     79     -17.0490      2.00000
     80     -17.0473      2.00000
     81     -17.0294      2.00000
     82     -17.0230      2.00000
     83     -17.0165      2.00000
     84     -16.9991      2.00000
     85     -16.9813      2.00000
     86     -16.9691      2.00000
     87     -16.9650      2.00000
     88     -16.9476      2.00000
     89     -16.9447      2.00000
     90     -16.9416      2.00000
     91     -16.9310      2.00000
     92     -16.9123      2.00000
     93     -16.9059      2.00000
     94     -16.8948      2.00000
     95     -16.8783      2.00000
     96     -16.8658      2.00000
     97     -16.8644      2.00000
     98     -16.8548      2.00000
     99     -16.8501      2.00000
    100     -16.8401      2.00000
    101     -16.8295      2.00000
    102     -16.8224      2.00000
    103     -16.8162      2.00000
    104     -16.7998      2.00000
    105     -16.7862      2.00000
    106     -16.7769      2.00000
    107     -16.7657      2.00000
    108     -16.7634      2.00000
    109     -16.7575      2.00000
    110     -16.7503      2.00000
    111     -16.7323      2.00000
    112     -16.7197      2.00000
    113     -16.6995      2.00000
    114     -16.6938      2.00000
    115     -16.6914      2.00000
    116     -16.6815      2.00000
    117     -16.6766      2.00000
    118     -16.6740      2.00000
    119     -16.6618      2.00000
    120     -16.6592      2.00000
    121     -16.6400      2.00000
    122     -16.6293      2.00000
    123     -16.6020      2.00000
    124     -16.5989      2.00000
    125     -16.5810      2.00000
    126     -16.5752      2.00000
    127     -16.5635      2.00000
    128     -16.5609      2.00000
    129     -16.5490      2.00000
    130     -16.5440      2.00000
    131     -16.5400      2.00000
    132     -16.4751      2.00000
    133     -16.4689      2.00000
    134     -16.4498      2.00000
    135     -16.4307      2.00000
    136     -16.4280      2.00000
    137     -16.4038      2.00000
    138     -16.3512      2.00000
    139     -16.3454      2.00000
    140     -15.7631      2.00000
    141     -15.6962      2.00000
    142     -15.6840      2.00000
    143     -15.6654      2.00000
    144     -15.5721      2.00000
    145     -15.5123      2.00000
    146     -15.4773      2.00000
    147     -15.4537      2.00000
    148     -15.4187      2.00000
    149     -15.4044      2.00000
    150     -15.3891      2.00000
    151     -15.3688      2.00000
    152     -15.3662      2.00000
    153     -15.3586      2.00000
    154     -15.3473      2.00000
    155     -15.3093      2.00000
    156     -15.2873      2.00000
    157     -15.2775      2.00000
    158     -15.2429      2.00000
    159     -15.2321      2.00000
    160     -15.2014      2.00000
    161     -15.1971      2.00000
    162     -15.1870      2.00000
    163     -15.1797      2.00000
    164     -15.1761      2.00000
    165     -15.1664      2.00000
    166     -15.1553      2.00000
    167     -15.1451      2.00000
    168     -15.1324      2.00000
    169     -15.1247      2.00000
    170     -15.0953      2.00000
    171     -15.0898      2.00000
    172     -15.0685      2.00000
    173     -15.0602      2.00000
    174     -15.0585      2.00000
    175     -15.0214      2.00000
    176     -14.9866      2.00000
    177     -14.9725      2.00000
    178     -14.9690      2.00000
    179     -14.9566      2.00000
    180     -14.9517      2.00000
    181     -14.9403      2.00000
    182     -14.9341      2.00000
    183     -14.9322      2.00000
    184     -14.9309      2.00000
    185     -14.8945      2.00000
    186     -14.8559      2.00000
    187     -14.8535      2.00000
    188     -14.8393      2.00000
    189     -14.8348      2.00000
    190     -14.8276      2.00000
    191     -14.7810      2.00000
    192     -14.7627      2.00000
    193     -14.7585      2.00000
    194     -14.7448      2.00000
    195     -14.7267      2.00000
    196     -14.5746      2.00000
    197     -14.5376      2.00000
    198     -14.4547      2.00000
    199      -6.8223      2.00000
    200      -5.5199      2.00000
    201      -5.2778      2.00000
    202      -5.2103      2.00000
    203      -5.1637      2.00000
    204      -5.1150      2.00000
    205      -4.9884      2.00000
    206      -4.9560      2.00000
    207      -4.9428      2.00000
    208      -4.9252      2.00000
    209      -4.9122      2.00000
    210      -4.8157      2.00000
    211      -4.7378      2.00000
    212      -4.7312      2.00000
    213      -4.6795      2.00000
    214      -4.6696      2.00000
    215      -4.6454      2.00000
    216      -4.5917      2.00000
    217      -4.5880      2.00000
    218      -3.6538      2.00000
    219      -3.3507      2.00000
    220      -3.3215      2.00000
    221      -3.2319      2.00000
    222      -3.1646      2.00000
    223      -3.0878      2.00000
    224      -3.0826      2.00000
    225      -3.0666      2.00000
    226      -3.0641      2.00000
    227      -3.0325      2.00000
    228      -3.0055      2.00000
    229      -2.9534      2.00000
    230      -2.9363      2.00000
    231      -2.9108      2.00000
    232      -2.8920      2.00000
    233      -2.8585      2.00000
    234      -2.8502      2.00000
    235      -2.8369      2.00000
    236      -2.8348      2.00000
    237      -2.8188      2.00000
    238      -2.8092      2.00000
    239      -2.7906      2.00000
    240      -2.7822      2.00000
    241      -2.7595      2.00000
    242      -2.7489      2.00000
    243      -2.7287      2.00000
    244      -2.7171      2.00000
    245      -2.6676      2.00000
    246      -2.6628      2.00000
    247      -2.6549      2.00000
    248      -2.6342      2.00000
    249      -2.6284      2.00000
    250      -2.6128      2.00000
    251      -2.6032      2.00000
    252      -2.5698      2.00000
    253      -2.5591      2.00000
    254      -2.5330      2.00000
    255      -2.5299      2.00000
    256      -2.5216      2.00000
    257      -2.4737      2.00000
    258      -2.4617      2.00000
    259      -2.4489      2.00000
    260      -2.4418      2.00000
    261      -2.3682      2.00000
    262      -2.3578      2.00000
    263      -2.3515      2.00000
    264      -2.3479      2.00000
    265      -2.3333      2.00000
    266      -2.3114      2.00000
    267      -2.2950      2.00000
    268      -2.2855      2.00000
    269      -2.2829      2.00000
    270      -2.2055      2.00000
    271      -2.1969      2.00000
    272      -2.1911      2.00000
    273      -2.1675      2.00000
    274      -2.1662      2.00000
    275      -2.1158      2.00000
    276      -1.9648      2.00000
    277      -1.6770      2.00000
    278      -1.6524      2.00000
    279      -1.3431      2.00000
    280      -1.2676      2.00000
    281      -1.1086      2.00000
    282      -1.0869      2.00000
    283      -1.0364      2.00000
    284      -1.0065      2.00000
    285      -0.9298      2.00000
    286      -0.9006      2.00000
    287      -0.8794      2.00000
    288      -0.8550      2.00000
    289      -0.8397      2.00000
    290      -0.8184      2.00000
    291      -0.7595      2.00000
    292      -0.7574      2.00000
    293      -0.7288      2.00000
    294      -0.7032      2.00000
    295      -0.6863      2.00000
    296      -0.6677      2.00000
    297      -0.6382      2.00000
    298      -0.6227      2.00000
    299      -0.6039      2.00000
    300      -0.5914      2.00000
    301      -0.5854      2.00000
    302      -0.5725      2.00000
    303      -0.5357      2.00000
    304      -0.5249      2.00000
    305      -0.5183      2.00000
    306      -0.5101      2.00000
    307      -0.4517      2.00000
    308      -0.4357      2.00000
    309      -0.4201      2.00000
    310      -0.4116      2.00000
    311      -0.4104      2.00000
    312      -0.3989      2.00000
    313      -0.3977      2.00000
    314      -0.3783      2.00000
    315      -0.3644      2.00000
    316      -0.3530      2.00000
    317      -0.3070      2.00000
    318      -0.2920      2.00000
    319      -0.2811      2.00000
    320      -0.2753      2.00000
    321      -0.2498      2.00000
    322      -0.2417      2.00000
    323      -0.2363      2.00000
    324      -0.2324      2.00000
    325      -0.1796      2.00000
    326      -0.1769      2.00000
    327      -0.1512      2.00000
    328      -0.1275      2.00000
    329      -0.1096      2.00000
    330      -0.1002      2.00000
    331      -0.0966      2.00000
    332      -0.0870      2.00000
    333      -0.0721      2.00000
    334      -0.0678      2.00000
    335      -0.0366      2.00000
    336       0.0005      2.00000
    337       0.0051      2.00000
    338       0.0198      2.00000
    339       0.0858      2.00000
    340       0.1070      2.00000
    341       0.1176      2.00000
    342       0.1255      2.00000
    343       0.1415      2.00000
    344       0.1573      2.00000
    345       0.1911      2.00000
    346       0.2086      2.00000
    347       0.2205      2.00000
    348       0.2347      2.00000
    349       0.2568      2.00000
    350       0.2636      2.00000
    351       0.2786      2.00000
    352       0.2882      2.00000
    353       0.3031      2.00000
    354       0.3172      2.00000
    355       0.3707      2.00000
    356       0.3717      2.00000
    357       0.4016      2.00000
    358       0.4049      2.00000
    359       0.4210      2.00000
    360       0.4315      2.00000
    361       0.4440      2.00000
    362       0.4495      2.00000
    363       0.5205      2.00000
    364       0.5226      2.00000
    365       0.5682      2.00000
    366       0.6472      2.00000
    367       0.6502      2.00000
    368       0.7627      2.00000
    369       0.7773      2.00000
    370       0.8497      2.00000
    371       0.8877      2.00000
    372       0.8947      2.00000
    373       0.9319      2.00000
    374       0.9650      2.00000
    375       0.9891      2.00000
    376       1.0087      2.00000
    377       1.0340      2.00000
    378       1.0396      2.00000
    379       1.0547      2.00000
    380       1.0868      2.00000
    381       1.1042      2.00000
    382       1.1215      2.00000
    383       1.1337      2.00000
    384       1.1538      2.00000
    385       1.1622      2.00000
    386       1.1664      2.00000
    387       1.2062      2.00000
    388       1.2216      2.00000
    389       1.2381      2.00000
    390       1.2467      2.00000
    391       1.2541      2.00000
    392       1.2706      2.00000
    393       1.2843      2.00000
    394       1.2887      2.00000
    395       1.3293      2.00000
    396       1.3468      2.00000
    397       1.3696      2.00000
    398       1.3957      2.00000
    399       1.4251      2.00000
    400       1.4367      2.00000
    401       1.4424      2.00000
    402       1.4590      2.00000
    403       1.4681      2.00000
    404       1.4727      2.00000
    405       1.4786      2.00000
    406       1.4977      2.00000
    407       1.5060      2.00000
    408       1.5396      2.00000
    409       1.5601      2.00000
    410       1.5678      2.00000
    411       1.5745      2.00000
    412       1.5870      2.00000
    413       1.5994      2.00000
    414       1.6046      2.00000
    415       1.6483      2.00000
    416       1.6513      2.00000
    417       1.6614      2.00000
    418       1.6890      2.00000
    419       1.7113      2.00000
    420       1.7403      2.00000
    421       1.7517      2.00000
    422       1.7791      2.00000
    423       1.7990      2.00000
    424       1.8183      2.00000
    425       1.8276      2.00000
    426       1.8781      2.00000
    427       1.9106      2.00000
    428       1.9133      2.00000
    429       1.9213      2.00000
    430       1.9889      2.00000
    431       1.9915      2.00000
    432       2.0078      2.00000
    433       6.8105      0.00000
    434       7.5915      0.00000
    435       7.7328      0.00000
    436       8.0672      0.00000
    437       8.1379      0.00000
    438       8.1766      0.00000
    439       8.2104      0.00000
    440       8.4166      0.00000
    441       8.4674      0.00000
    442       8.4837      0.00000
    443       8.5403      0.00000
    444       8.5449      0.00000
    445       8.5477      0.00000
    446       8.5713      0.00000
    447       8.5917      0.00000
    448       8.6148      0.00000
    449       8.6552      0.00000
    450       8.6768      0.00000
    451       8.7125      0.00000
    452       8.7408      0.00000
    453       8.7570      0.00000
    454       8.7688      0.00000
    455       8.8383      0.00000
    456       8.8500      0.00000
    457       8.8606      0.00000
    458       8.8925      0.00000
    459       8.9163      0.00000
    460       8.9346      0.00000
    461       8.9390      0.00000
    462       8.9505      0.00000
    463       8.9512      0.00000
    464       8.9714      0.00000
    465       8.9904      0.00000
    466       9.0063      0.00000
    467       9.0295      0.00000
    468       9.0630      0.00000
    469       9.0976      0.00000
    470       9.1374      0.00000
    471       9.1497      0.00000
    472       9.1559      0.00000
    473       9.1725      0.00000
    474       9.2004      0.00000
    475       9.2146      0.00000
    476       9.2276      0.00000
    477       9.2562      0.00000
    478       9.2724      0.00000
    479       9.2815      0.00000
    480       9.2887      0.00000
    481       9.3031      0.00000
    482       9.3118      0.00000
    483       9.3256      0.00000
    484       9.3364      0.00000
    485       9.3642      0.00000
    486       9.3764      0.00000
    487       9.4025      0.00000
    488       9.4392      0.00000
    489       9.4403      0.00000
    490       9.4499      0.00000
    491       9.4607      0.00000
    492       9.4772      0.00000
    493       9.4909      0.00000
    494       9.4962      0.00000
    495       9.5119      0.00000
    496       9.5208      0.00000
    497       9.5299      0.00000
    498       9.5478      0.00000
    499       9.5850      0.00000
    500       9.5944      0.00000
    501       9.5992      0.00000
    502       9.6260      0.00000
    503       9.6317      0.00000
    504       9.6465      0.00000
    505       9.6600      0.00000
    506       9.6692      0.00000
    507       9.6781      0.00000
    508       9.6988      0.00000
    509       9.7064      0.00000
    510       9.7327      0.00000
    511       9.7445      0.00000
    512       9.7545      0.00000
    513       9.7659      0.00000
    514       9.7691      0.00000
    515       9.7960      0.00000
    516       9.8043      0.00000
    517       9.8144      0.00000
    518       9.8357      0.00000
    519       9.8489      0.00000
    520       9.8568      0.00000
    521       9.8764      0.00000
    522       9.8927      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3488      2.00000
      2     -36.2565      2.00000
      3     -36.2361      2.00000
      4     -36.1649      2.00000
      5     -36.1524      2.00000
      6     -36.1479      2.00000
      7     -36.1222      2.00000
      8     -35.9783      2.00000
      9     -35.9590      2.00000
     10     -35.9096      2.00000
     11     -35.8506      2.00000
     12     -35.8181      2.00000
     13     -35.7974      2.00000
     14     -35.7961      2.00000
     15     -35.7619      2.00000
     16     -35.7287      2.00000
     17     -35.7141      2.00000
     18     -35.7012      2.00000
     19     -35.7000      2.00000
     20     -35.6916      2.00000
     21     -35.6408      2.00000
     22     -35.5508      2.00000
     23     -35.5471      2.00000
     24     -35.5451      2.00000
     25     -35.5188      2.00000
     26     -35.5010      2.00000
     27     -35.4971      2.00000
     28     -35.4414      2.00000
     29     -35.4374      2.00000
     30     -35.4328      2.00000
     31     -19.1401      2.00000
     32     -18.6764      2.00000
     33     -18.5297      2.00000
     34     -18.4580      2.00000
     35     -18.3849      2.00000
     36     -18.3367      2.00000
     37     -18.3173      2.00000
     38     -18.2693      2.00000
     39     -18.2312      2.00000
     40     -18.1929      2.00000
     41     -18.1177      2.00000
     42     -18.0972      2.00000
     43     -18.0568      2.00000
     44     -18.0356      2.00000
     45     -18.0091      2.00000
     46     -17.9970      2.00000
     47     -17.9755      2.00000
     48     -17.9073      2.00000
     49     -17.8551      2.00000
     50     -17.6403      2.00000
     51     -17.6336      2.00000
     52     -17.5331      2.00000
     53     -17.4950      2.00000
     54     -17.4875      2.00000
     55     -17.4613      2.00000
     56     -17.4443      2.00000
     57     -17.3902      2.00000
     58     -17.3723      2.00000
     59     -17.3363      2.00000
     60     -17.3286      2.00000
     61     -17.3266      2.00000
     62     -17.3012      2.00000
     63     -17.2854      2.00000
     64     -17.2526      2.00000
     65     -17.2343      2.00000
     66     -17.2218      2.00000
     67     -17.2057      2.00000
     68     -17.1929      2.00000
     69     -17.1871      2.00000
     70     -17.1721      2.00000
     71     -17.1618      2.00000
     72     -17.1541      2.00000
     73     -17.1258      2.00000
     74     -17.1028      2.00000
     75     -17.0932      2.00000
     76     -17.0842      2.00000
     77     -17.0710      2.00000
     78     -17.0574      2.00000
     79     -17.0567      2.00000
     80     -17.0400      2.00000
     81     -17.0290      2.00000
     82     -17.0183      2.00000
     83     -17.0155      2.00000
     84     -17.0003      2.00000
     85     -16.9837      2.00000
     86     -16.9780      2.00000
     87     -16.9732      2.00000
     88     -16.9565      2.00000
     89     -16.9495      2.00000
     90     -16.9368      2.00000
     91     -16.9295      2.00000
     92     -16.9179      2.00000
     93     -16.9092      2.00000
     94     -16.8901      2.00000
     95     -16.8873      2.00000
     96     -16.8732      2.00000
     97     -16.8653      2.00000
     98     -16.8538      2.00000
     99     -16.8485      2.00000
    100     -16.8411      2.00000
    101     -16.8206      2.00000
    102     -16.8141      2.00000
    103     -16.8113      2.00000
    104     -16.7968      2.00000
    105     -16.7828      2.00000
    106     -16.7762      2.00000
    107     -16.7671      2.00000
    108     -16.7639      2.00000
    109     -16.7501      2.00000
    110     -16.7425      2.00000
    111     -16.7365      2.00000
    112     -16.7198      2.00000
    113     -16.7140      2.00000
    114     -16.7054      2.00000
    115     -16.6989      2.00000
    116     -16.6954      2.00000
    117     -16.6835      2.00000
    118     -16.6756      2.00000
    119     -16.6587      2.00000
    120     -16.6373      2.00000
    121     -16.6277      2.00000
    122     -16.6200      2.00000
    123     -16.6026      2.00000
    124     -16.5879      2.00000
    125     -16.5854      2.00000
    126     -16.5796      2.00000
    127     -16.5738      2.00000
    128     -16.5581      2.00000
    129     -16.5491      2.00000
    130     -16.5440      2.00000
    131     -16.5339      2.00000
    132     -16.4926      2.00000
    133     -16.4715      2.00000
    134     -16.4434      2.00000
    135     -16.4341      2.00000
    136     -16.4092      2.00000
    137     -16.3969      2.00000
    138     -16.3673      2.00000
    139     -16.3435      2.00000
    140     -15.7694      2.00000
    141     -15.7083      2.00000
    142     -15.6782      2.00000
    143     -15.6305      2.00000
    144     -15.5575      2.00000
    145     -15.5061      2.00000
    146     -15.4869      2.00000
    147     -15.4624      2.00000
    148     -15.4476      2.00000
    149     -15.4104      2.00000
    150     -15.3814      2.00000
    151     -15.3748      2.00000
    152     -15.3629      2.00000
    153     -15.3510      2.00000
    154     -15.3346      2.00000
    155     -15.3054      2.00000
    156     -15.2947      2.00000
    157     -15.2845      2.00000
    158     -15.2448      2.00000
    159     -15.2254      2.00000
    160     -15.2148      2.00000
    161     -15.2090      2.00000
    162     -15.1970      2.00000
    163     -15.1880      2.00000
    164     -15.1780      2.00000
    165     -15.1740      2.00000
    166     -15.1662      2.00000
    167     -15.1476      2.00000
    168     -15.1377      2.00000
    169     -15.1159      2.00000
    170     -15.0944      2.00000
    171     -15.0751      2.00000
    172     -15.0724      2.00000
    173     -15.0521      2.00000
    174     -15.0425      2.00000
    175     -15.0337      2.00000
    176     -15.0141      2.00000
    177     -15.0040      2.00000
    178     -14.9849      2.00000
    179     -14.9773      2.00000
    180     -14.9576      2.00000
    181     -14.9317      2.00000
    182     -14.9202      2.00000
    183     -14.9149      2.00000
    184     -14.8962      2.00000
    185     -14.8847      2.00000
    186     -14.8675      2.00000
    187     -14.8550      2.00000
    188     -14.8450      2.00000
    189     -14.8248      2.00000
    190     -14.7958      2.00000
    191     -14.7769      2.00000
    192     -14.7716      2.00000
    193     -14.7551      2.00000
    194     -14.7303      2.00000
    195     -14.7145      2.00000
    196     -14.5627      2.00000
    197     -14.5269      2.00000
    198     -14.4583      2.00000
    199      -6.8233      2.00000
    200      -5.4401      2.00000
    201      -5.3226      2.00000
    202      -5.2294      2.00000
    203      -5.0950      2.00000
    204      -5.0739      2.00000
    205      -5.0021      2.00000
    206      -4.9777      2.00000
    207      -4.9583      2.00000
    208      -4.9307      2.00000
    209      -4.8820      2.00000
    210      -4.8013      2.00000
    211      -4.7926      2.00000
    212      -4.7488      2.00000
    213      -4.7018      2.00000
    214      -4.6778      2.00000
    215      -4.6618      2.00000
    216      -4.6034      2.00000
    217      -4.5363      2.00000
    218      -3.7815      2.00000
    219      -3.4376      2.00000
    220      -3.3951      2.00000
    221      -3.2725      2.00000
    222      -3.1970      2.00000
    223      -3.1421      2.00000
    224      -3.1123      2.00000
    225      -3.0997      2.00000
    226      -3.0816      2.00000
    227      -3.0526      2.00000
    228      -3.0152      2.00000
    229      -2.9832      2.00000
    230      -2.9642      2.00000
    231      -2.9572      2.00000
    232      -2.9363      2.00000
    233      -2.9313      2.00000
    234      -2.9055      2.00000
    235      -2.8616      2.00000
    236      -2.8170      2.00000
    237      -2.7899      2.00000
    238      -2.7804      2.00000
    239      -2.7738      2.00000
    240      -2.7590      2.00000
    241      -2.7347      2.00000
    242      -2.7278      2.00000
    243      -2.7218      2.00000
    244      -2.7016      2.00000
    245      -2.6863      2.00000
    246      -2.6714      2.00000
    247      -2.6569      2.00000
    248      -2.6330      2.00000
    249      -2.6271      2.00000
    250      -2.5909      2.00000
    251      -2.5886      2.00000
    252      -2.5761      2.00000
    253      -2.5656      2.00000
    254      -2.5384      2.00000
    255      -2.5140      2.00000
    256      -2.4926      2.00000
    257      -2.4813      2.00000
    258      -2.4473      2.00000
    259      -2.4445      2.00000
    260      -2.4018      2.00000
    261      -2.3828      2.00000
    262      -2.3714      2.00000
    263      -2.3423      2.00000
    264      -2.3355      2.00000
    265      -2.2841      2.00000
    266      -2.2689      2.00000
    267      -2.2460      2.00000
    268      -2.2190      2.00000
    269      -2.1982      2.00000
    270      -2.1937      2.00000
    271      -2.1745      2.00000
    272      -2.1448      2.00000
    273      -2.1188      2.00000
    274      -2.0863      2.00000
    275      -2.0419      2.00000
    276      -1.9620      2.00000
    277      -1.6940      2.00000
    278      -1.6464      2.00000
    279      -1.2051      2.00000
    280      -1.1308      2.00000
    281      -1.0850      2.00000
    282      -1.0689      2.00000
    283      -0.9862      2.00000
    284      -0.9821      2.00000
    285      -0.9552      2.00000
    286      -0.8611      2.00000
    287      -0.8454      2.00000
    288      -0.8319      2.00000
    289      -0.7954      2.00000
    290      -0.7795      2.00000
    291      -0.7562      2.00000
    292      -0.7378      2.00000
    293      -0.7252      2.00000
    294      -0.7083      2.00000
    295      -0.6925      2.00000
    296      -0.6753      2.00000
    297      -0.6581      2.00000
    298      -0.6431      2.00000
    299      -0.6136      2.00000
    300      -0.6089      2.00000
    301      -0.5957      2.00000
    302      -0.5624      2.00000
    303      -0.5510      2.00000
    304      -0.5420      2.00000
    305      -0.5125      2.00000
    306      -0.4910      2.00000
    307      -0.4679      2.00000
    308      -0.4617      2.00000
    309      -0.4411      2.00000
    310      -0.4252      2.00000
    311      -0.3956      2.00000
    312      -0.3722      2.00000
    313      -0.3645      2.00000
    314      -0.3603      2.00000
    315      -0.3462      2.00000
    316      -0.3330      2.00000
    317      -0.3044      2.00000
    318      -0.2997      2.00000
    319      -0.2906      2.00000
    320      -0.2838      2.00000
    321      -0.2596      2.00000
    322      -0.2360      2.00000
    323      -0.2267      2.00000
    324      -0.2232      2.00000
    325      -0.2154      2.00000
    326      -0.1979      2.00000
    327      -0.1765      2.00000
    328      -0.1566      2.00000
    329      -0.1493      2.00000
    330      -0.1309      2.00000
    331      -0.1183      2.00000
    332      -0.1122      2.00000
    333      -0.0746      2.00000
    334      -0.0644      2.00000
    335      -0.0477      2.00000
    336      -0.0095      2.00000
    337       0.0105      2.00000
    338       0.0147      2.00000
    339       0.0395      2.00000
    340       0.0449      2.00000
    341       0.0646      2.00000
    342       0.0862      2.00000
    343       0.0949      2.00000
    344       0.1189      2.00000
    345       0.1548      2.00000
    346       0.1727      2.00000
    347       0.2009      2.00000
    348       0.2191      2.00000
    349       0.2339      2.00000
    350       0.2401      2.00000
    351       0.2579      2.00000
    352       0.2808      2.00000
    353       0.3048      2.00000
    354       0.3342      2.00000
    355       0.3462      2.00000
    356       0.3768      2.00000
    357       0.4136      2.00000
    358       0.4249      2.00000
    359       0.4610      2.00000
    360       0.4744      2.00000
    361       0.4886      2.00000
    362       0.5306      2.00000
    363       0.5501      2.00000
    364       0.5630      2.00000
    365       0.6490      2.00000
    366       0.6800      2.00000
    367       0.6980      2.00000
    368       0.7173      2.00000
    369       0.7207      2.00000
    370       0.7881      2.00000
    371       0.8500      2.00000
    372       0.8799      2.00000
    373       0.9293      2.00000
    374       0.9569      2.00000
    375       0.9868      2.00000
    376       1.0213      2.00000
    377       1.0601      2.00000
    378       1.0805      2.00000
    379       1.1002      2.00000
    380       1.1058      2.00000
    381       1.1218      2.00000
    382       1.1377      2.00000
    383       1.1533      2.00000
    384       1.1635      2.00000
    385       1.2059      2.00000
    386       1.2199      2.00000
    387       1.2293      2.00000
    388       1.2491      2.00000
    389       1.2559      2.00000
    390       1.2587      2.00000
    391       1.2819      2.00000
    392       1.2879      2.00000
    393       1.2992      2.00000
    394       1.3170      2.00000
    395       1.3354      2.00000
    396       1.3518      2.00000
    397       1.3676      2.00000
    398       1.3896      2.00000
    399       1.3995      2.00000
    400       1.4163      2.00000
    401       1.4234      2.00000
    402       1.4409      2.00000
    403       1.4521      2.00000
    404       1.4701      2.00000
    405       1.4766      2.00000
    406       1.4873      2.00000
    407       1.4898      2.00000
    408       1.5107      2.00000
    409       1.5142      2.00000
    410       1.5412      2.00000
    411       1.5542      2.00000
    412       1.5701      2.00000
    413       1.5972      2.00000
    414       1.6019      2.00000
    415       1.6167      2.00000
    416       1.6262      2.00000
    417       1.6404      2.00000
    418       1.6531      2.00000
    419       1.6920      2.00000
    420       1.7046      2.00000
    421       1.7174      2.00000
    422       1.7408      2.00000
    423       1.7660      2.00000
    424       1.7804      2.00000
    425       1.7939      2.00000
    426       1.8134      2.00000
    427       1.8351      2.00000
    428       1.8796      2.00000
    429       1.9325      2.00000
    430       1.9626      2.00000
    431       1.9933      2.00000
    432       2.0437      2.00000
    433       7.2372      0.00000
    434       7.9346      0.00000
    435       7.9870      0.00000
    436       8.0774      0.00000
    437       8.0959      0.00000
    438       8.1729      0.00000
    439       8.2403      0.00000
    440       8.3220      0.00000
    441       8.3741      0.00000
    442       8.4524      0.00000
    443       8.4700      0.00000
    444       8.5149      0.00000
    445       8.5533      0.00000
    446       8.5688      0.00000
    447       8.5920      0.00000
    448       8.6050      0.00000
    449       8.6466      0.00000
    450       8.6890      0.00000
    451       8.7014      0.00000
    452       8.7309      0.00000
    453       8.7633      0.00000
    454       8.7983      0.00000
    455       8.8168      0.00000
    456       8.8321      0.00000
    457       8.8606      0.00000
    458       8.8785      0.00000
    459       8.9053      0.00000
    460       8.9111      0.00000
    461       8.9348      0.00000
    462       8.9771      0.00000
    463       8.9970      0.00000
    464       9.0125      0.00000
    465       9.0215      0.00000
    466       9.0350      0.00000
    467       9.0769      0.00000
    468       9.0934      0.00000
    469       9.1068      0.00000
    470       9.1264      0.00000
    471       9.1490      0.00000
    472       9.1652      0.00000
    473       9.1856      0.00000
    474       9.1890      0.00000
    475       9.2038      0.00000
    476       9.2170      0.00000
    477       9.2250      0.00000
    478       9.2591      0.00000
    479       9.2608      0.00000
    480       9.2699      0.00000
    481       9.2927      0.00000
    482       9.3121      0.00000
    483       9.3184      0.00000
    484       9.3348      0.00000
    485       9.3647      0.00000
    486       9.3716      0.00000
    487       9.3884      0.00000
    488       9.4021      0.00000
    489       9.4074      0.00000
    490       9.4117      0.00000
    491       9.4179      0.00000
    492       9.4401      0.00000
    493       9.4620      0.00000
    494       9.4690      0.00000
    495       9.4922      0.00000
    496       9.5177      0.00000
    497       9.5244      0.00000
    498       9.5405      0.00000
    499       9.5510      0.00000
    500       9.5634      0.00000
    501       9.5733      0.00000
    502       9.5966      0.00000
    503       9.6041      0.00000
    504       9.6122      0.00000
    505       9.6171      0.00000
    506       9.6469      0.00000
    507       9.6543      0.00000
    508       9.6716      0.00000
    509       9.6793      0.00000
    510       9.6888      0.00000
    511       9.6927      0.00000
    512       9.7071      0.00000
    513       9.7176      0.00000
    514       9.7275      0.00000
    515       9.7681      0.00000
    516       9.7805      0.00000
    517       9.8077      0.00000
    518       9.8131      0.00000
    519       9.8258      0.00000
    520       9.8381      0.00000
    521       9.8481      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3488      2.00000
      2     -36.2565      2.00000
      3     -36.2361      2.00000
      4     -36.1649      2.00000
      5     -36.1524      2.00000
      6     -36.1479      2.00000
      7     -36.1222      2.00000
      8     -35.9783      2.00000
      9     -35.9590      2.00000
     10     -35.9096      2.00000
     11     -35.8506      2.00000
     12     -35.8181      2.00000
     13     -35.7974      2.00000
     14     -35.7961      2.00000
     15     -35.7619      2.00000
     16     -35.7287      2.00000
     17     -35.7141      2.00000
     18     -35.7012      2.00000
     19     -35.7000      2.00000
     20     -35.6916      2.00000
     21     -35.6408      2.00000
     22     -35.5508      2.00000
     23     -35.5471      2.00000
     24     -35.5451      2.00000
     25     -35.5188      2.00000
     26     -35.5010      2.00000
     27     -35.4971      2.00000
     28     -35.4414      2.00000
     29     -35.4374      2.00000
     30     -35.4328      2.00000
     31     -19.1389      2.00000
     32     -18.6671      2.00000
     33     -18.5618      2.00000
     34     -18.4392      2.00000
     35     -18.3746      2.00000
     36     -18.3405      2.00000
     37     -18.3329      2.00000
     38     -18.2566      2.00000
     39     -18.2318      2.00000
     40     -18.1951      2.00000
     41     -18.1251      2.00000
     42     -18.0972      2.00000
     43     -18.0478      2.00000
     44     -18.0292      2.00000
     45     -18.0111      2.00000
     46     -17.9937      2.00000
     47     -17.9790      2.00000
     48     -17.9185      2.00000
     49     -17.8503      2.00000
     50     -17.6269      2.00000
     51     -17.6210      2.00000
     52     -17.5583      2.00000
     53     -17.4935      2.00000
     54     -17.4697      2.00000
     55     -17.4479      2.00000
     56     -17.4385      2.00000
     57     -17.4018      2.00000
     58     -17.3912      2.00000
     59     -17.3510      2.00000
     60     -17.3325      2.00000
     61     -17.3198      2.00000
     62     -17.3077      2.00000
     63     -17.2665      2.00000
     64     -17.2517      2.00000
     65     -17.2451      2.00000
     66     -17.2238      2.00000
     67     -17.2096      2.00000
     68     -17.1993      2.00000
     69     -17.1910      2.00000
     70     -17.1798      2.00000
     71     -17.1703      2.00000
     72     -17.1341      2.00000
     73     -17.1179      2.00000
     74     -17.0991      2.00000
     75     -17.0892      2.00000
     76     -17.0749      2.00000
     77     -17.0680      2.00000
     78     -17.0610      2.00000
     79     -17.0525      2.00000
     80     -17.0451      2.00000
     81     -17.0348      2.00000
     82     -17.0185      2.00000
     83     -17.0076      2.00000
     84     -17.0020      2.00000
     85     -16.9875      2.00000
     86     -16.9790      2.00000
     87     -16.9730      2.00000
     88     -16.9661      2.00000
     89     -16.9516      2.00000
     90     -16.9468      2.00000
     91     -16.9357      2.00000
     92     -16.9243      2.00000
     93     -16.8966      2.00000
     94     -16.8836      2.00000
     95     -16.8780      2.00000
     96     -16.8742      2.00000
     97     -16.8627      2.00000
     98     -16.8535      2.00000
     99     -16.8433      2.00000
    100     -16.8335      2.00000
    101     -16.8241      2.00000
    102     -16.8155      2.00000
    103     -16.8008      2.00000
    104     -16.7984      2.00000
    105     -16.7858      2.00000
    106     -16.7833      2.00000
    107     -16.7750      2.00000
    108     -16.7594      2.00000
    109     -16.7580      2.00000
    110     -16.7480      2.00000
    111     -16.7417      2.00000
    112     -16.7311      2.00000
    113     -16.7109      2.00000
    114     -16.7025      2.00000
    115     -16.6995      2.00000
    116     -16.6960      2.00000
    117     -16.6831      2.00000
    118     -16.6648      2.00000
    119     -16.6575      2.00000
    120     -16.6360      2.00000
    121     -16.6261      2.00000
    122     -16.6196      2.00000
    123     -16.6017      2.00000
    124     -16.5910      2.00000
    125     -16.5822      2.00000
    126     -16.5764      2.00000
    127     -16.5714      2.00000
    128     -16.5571      2.00000
    129     -16.5502      2.00000
    130     -16.5440      2.00000
    131     -16.5316      2.00000
    132     -16.4943      2.00000
    133     -16.4724      2.00000
    134     -16.4462      2.00000
    135     -16.4352      2.00000
    136     -16.4054      2.00000
    137     -16.3967      2.00000
    138     -16.3712      2.00000
    139     -16.3409      2.00000
    140     -15.7535      2.00000
    141     -15.7054      2.00000
    142     -15.6667      2.00000
    143     -15.6402      2.00000
    144     -15.5612      2.00000
    145     -15.5114      2.00000
    146     -15.5058      2.00000
    147     -15.4672      2.00000
    148     -15.4238      2.00000
    149     -15.4096      2.00000
    150     -15.3894      2.00000
    151     -15.3822      2.00000
    152     -15.3685      2.00000
    153     -15.3496      2.00000
    154     -15.3285      2.00000
    155     -15.3191      2.00000
    156     -15.2914      2.00000
    157     -15.2763      2.00000
    158     -15.2456      2.00000
    159     -15.2333      2.00000
    160     -15.2194      2.00000
    161     -15.1989      2.00000
    162     -15.1941      2.00000
    163     -15.1821      2.00000
    164     -15.1796      2.00000
    165     -15.1747      2.00000
    166     -15.1633      2.00000
    167     -15.1539      2.00000
    168     -15.1373      2.00000
    169     -15.1121      2.00000
    170     -15.0997      2.00000
    171     -15.0843      2.00000
    172     -15.0690      2.00000
    173     -15.0525      2.00000
    174     -15.0437      2.00000
    175     -15.0288      2.00000
    176     -15.0065      2.00000
    177     -14.9980      2.00000
    178     -14.9884      2.00000
    179     -14.9741      2.00000
    180     -14.9562      2.00000
    181     -14.9347      2.00000
    182     -14.9229      2.00000
    183     -14.9101      2.00000
    184     -14.8976      2.00000
    185     -14.8911      2.00000
    186     -14.8660      2.00000
    187     -14.8548      2.00000
    188     -14.8411      2.00000
    189     -14.8306      2.00000
    190     -14.7909      2.00000
    191     -14.7771      2.00000
    192     -14.7682      2.00000
    193     -14.7611      2.00000
    194     -14.7300      2.00000
    195     -14.7143      2.00000
    196     -14.5633      2.00000
    197     -14.5267      2.00000
    198     -14.4582      2.00000
    199      -6.8230      2.00000
    200      -5.4173      2.00000
    201      -5.3076      2.00000
    202      -5.2782      2.00000
    203      -5.1020      2.00000
    204      -5.0664      2.00000
    205      -5.0041      2.00000
    206      -4.9618      2.00000
    207      -4.9539      2.00000
    208      -4.9362      2.00000
    209      -4.8835      2.00000
    210      -4.8011      2.00000
    211      -4.7916      2.00000
    212      -4.7478      2.00000
    213      -4.6988      2.00000
    214      -4.6757      2.00000
    215      -4.6648      2.00000
    216      -4.6060      2.00000
    217      -4.5368      2.00000
    218      -3.7066      2.00000
    219      -3.5024      2.00000
    220      -3.3872      2.00000
    221      -3.2718      2.00000
    222      -3.2427      2.00000
    223      -3.1487      2.00000
    224      -3.1313      2.00000
    225      -3.0925      2.00000
    226      -3.0717      2.00000
    227      -3.0429      2.00000
    228      -3.0131      2.00000
    229      -2.9889      2.00000
    230      -2.9768      2.00000
    231      -2.9677      2.00000
    232      -2.9593      2.00000
    233      -2.9124      2.00000
    234      -2.8936      2.00000
    235      -2.8755      2.00000
    236      -2.8101      2.00000
    237      -2.7992      2.00000
    238      -2.7879      2.00000
    239      -2.7571      2.00000
    240      -2.7396      2.00000
    241      -2.7289      2.00000
    242      -2.7219      2.00000
    243      -2.7148      2.00000
    244      -2.7020      2.00000
    245      -2.6957      2.00000
    246      -2.6828      2.00000
    247      -2.6597      2.00000
    248      -2.6477      2.00000
    249      -2.6195      2.00000
    250      -2.6012      2.00000
    251      -2.5920      2.00000
    252      -2.5601      2.00000
    253      -2.5502      2.00000
    254      -2.5448      2.00000
    255      -2.5145      2.00000
    256      -2.4971      2.00000
    257      -2.4762      2.00000
    258      -2.4476      2.00000
    259      -2.4410      2.00000
    260      -2.3943      2.00000
    261      -2.3885      2.00000
    262      -2.3755      2.00000
    263      -2.3386      2.00000
    264      -2.3319      2.00000
    265      -2.2961      2.00000
    266      -2.2721      2.00000
    267      -2.2303      2.00000
    268      -2.2131      2.00000
    269      -2.2023      2.00000
    270      -2.1795      2.00000
    271      -2.1703      2.00000
    272      -2.1395      2.00000
    273      -2.1209      2.00000
    274      -2.0882      2.00000
    275      -2.0416      2.00000
    276      -1.9622      2.00000
    277      -1.6698      2.00000
    278      -1.6460      2.00000
    279      -1.2014      2.00000
    280      -1.1529      2.00000
    281      -1.0912      2.00000
    282      -1.0735      2.00000
    283      -0.9971      2.00000
    284      -0.9618      2.00000
    285      -0.9371      2.00000
    286      -0.8949      2.00000
    287      -0.8528      2.00000
    288      -0.8285      2.00000
    289      -0.7957      2.00000
    290      -0.7810      2.00000
    291      -0.7506      2.00000
    292      -0.7281      2.00000
    293      -0.7254      2.00000
    294      -0.7168      2.00000
    295      -0.6849      2.00000
    296      -0.6663      2.00000
    297      -0.6525      2.00000
    298      -0.6445      2.00000
    299      -0.6291      2.00000
    300      -0.6157      2.00000
    301      -0.5891      2.00000
    302      -0.5636      2.00000
    303      -0.5427      2.00000
    304      -0.5359      2.00000
    305      -0.5339      2.00000
    306      -0.4916      2.00000
    307      -0.4774      2.00000
    308      -0.4585      2.00000
    309      -0.4476      2.00000
    310      -0.4254      2.00000
    311      -0.3921      2.00000
    312      -0.3893      2.00000
    313      -0.3741      2.00000
    314      -0.3579      2.00000
    315      -0.3392      2.00000
    316      -0.3209      2.00000
    317      -0.3099      2.00000
    318      -0.2961      2.00000
    319      -0.2867      2.00000
    320      -0.2692      2.00000
    321      -0.2634      2.00000
    322      -0.2392      2.00000
    323      -0.2322      2.00000
    324      -0.2248      2.00000
    325      -0.2082      2.00000
    326      -0.2029      2.00000
    327      -0.1723      2.00000
    328      -0.1562      2.00000
    329      -0.1452      2.00000
    330      -0.1340      2.00000
    331      -0.1139      2.00000
    332      -0.1008      2.00000
    333      -0.0744      2.00000
    334      -0.0632      2.00000
    335      -0.0315      2.00000
    336      -0.0108      2.00000
    337      -0.0030      2.00000
    338       0.0135      2.00000
    339       0.0342      2.00000
    340       0.0488      2.00000
    341       0.0660      2.00000
    342       0.0738      2.00000
    343       0.0846      2.00000
    344       0.1376      2.00000
    345       0.1616      2.00000
    346       0.1672      2.00000
    347       0.1951      2.00000
    348       0.2138      2.00000
    349       0.2283      2.00000
    350       0.2509      2.00000
    351       0.2553      2.00000
    352       0.2813      2.00000
    353       0.3080      2.00000
    354       0.3343      2.00000
    355       0.3404      2.00000
    356       0.3861      2.00000
    357       0.4058      2.00000
    358       0.4282      2.00000
    359       0.4512      2.00000
    360       0.4810      2.00000
    361       0.4883      2.00000
    362       0.5180      2.00000
    363       0.5511      2.00000
    364       0.5638      2.00000
    365       0.6451      2.00000
    366       0.6803      2.00000
    367       0.6957      2.00000
    368       0.7193      2.00000
    369       0.7256      2.00000
    370       0.7874      2.00000
    371       0.8716      2.00000
    372       0.9066      2.00000
    373       0.9369      2.00000
    374       0.9547      2.00000
    375       0.9989      2.00000
    376       1.0202      2.00000
    377       1.0541      2.00000
    378       1.0738      2.00000
    379       1.0900      2.00000
    380       1.1011      2.00000
    381       1.1111      2.00000
    382       1.1363      2.00000
    383       1.1647      2.00000
    384       1.1785      2.00000
    385       1.1897      2.00000
    386       1.2070      2.00000
    387       1.2369      2.00000
    388       1.2421      2.00000
    389       1.2538      2.00000
    390       1.2580      2.00000
    391       1.2739      2.00000
    392       1.2918      2.00000
    393       1.3078      2.00000
    394       1.3317      2.00000
    395       1.3459      2.00000
    396       1.3472      2.00000
    397       1.3680      2.00000
    398       1.3827      2.00000
    399       1.4052      2.00000
    400       1.4181      2.00000
    401       1.4279      2.00000
    402       1.4390      2.00000
    403       1.4445      2.00000
    404       1.4594      2.00000
    405       1.4678      2.00000
    406       1.4856      2.00000
    407       1.4948      2.00000
    408       1.5014      2.00000
    409       1.5171      2.00000
    410       1.5259      2.00000
    411       1.5560      2.00000
    412       1.5777      2.00000
    413       1.5896      2.00000
    414       1.6110      2.00000
    415       1.6166      2.00000
    416       1.6211      2.00000
    417       1.6388      2.00000
    418       1.6691      2.00000
    419       1.6878      2.00000
    420       1.7090      2.00000
    421       1.7228      2.00000
    422       1.7419      2.00000
    423       1.7572      2.00000
    424       1.7848      2.00000
    425       1.8021      2.00000
    426       1.8135      2.00000
    427       1.8336      2.00000
    428       1.8793      2.00000
    429       1.9309      2.00000
    430       1.9637      2.00000
    431       1.9938      2.00000
    432       2.0423      2.00000
    433       7.2482      0.00000
    434       7.8734      0.00000
    435       8.0041      0.00000
    436       8.0870      0.00000
    437       8.1174      0.00000
    438       8.1316      0.00000
    439       8.2804      0.00000
    440       8.3194      0.00000
    441       8.3763      0.00000
    442       8.4558      0.00000
    443       8.4627      0.00000
    444       8.5003      0.00000
    445       8.5158      0.00000
    446       8.5711      0.00000
    447       8.6202      0.00000
    448       8.6254      0.00000
    449       8.6621      0.00000
    450       8.6881      0.00000
    451       8.7398      0.00000
    452       8.7478      0.00000
    453       8.7598      0.00000
    454       8.7896      0.00000
    455       8.8188      0.00000
    456       8.8388      0.00000
    457       8.8742      0.00000
    458       8.8881      0.00000
    459       8.9117      0.00000
    460       8.9267      0.00000
    461       8.9345      0.00000
    462       8.9618      0.00000
    463       8.9706      0.00000
    464       9.0164      0.00000
    465       9.0216      0.00000
    466       9.0337      0.00000
    467       9.0593      0.00000
    468       9.0913      0.00000
    469       9.0996      0.00000
    470       9.1286      0.00000
    471       9.1400      0.00000
    472       9.1494      0.00000
    473       9.1629      0.00000
    474       9.1803      0.00000
    475       9.1933      0.00000
    476       9.2096      0.00000
    477       9.2244      0.00000
    478       9.2354      0.00000
    479       9.2653      0.00000
    480       9.2765      0.00000
    481       9.2988      0.00000
    482       9.3110      0.00000
    483       9.3263      0.00000
    484       9.3412      0.00000
    485       9.3511      0.00000
    486       9.3594      0.00000
    487       9.3716      0.00000
    488       9.3803      0.00000
    489       9.4031      0.00000
    490       9.4212      0.00000
    491       9.4346      0.00000
    492       9.4418      0.00000
    493       9.4606      0.00000
    494       9.4861      0.00000
    495       9.5064      0.00000
    496       9.5222      0.00000
    497       9.5289      0.00000
    498       9.5391      0.00000
    499       9.5457      0.00000
    500       9.5574      0.00000
    501       9.5764      0.00000
    502       9.5897      0.00000
    503       9.5992      0.00000
    504       9.6083      0.00000
    505       9.6234      0.00000
    506       9.6363      0.00000
    507       9.6506      0.00000
    508       9.6612      0.00000
    509       9.6760      0.00000
    510       9.6881      0.00000
    511       9.6932      0.00000
    512       9.7178      0.00000
    513       9.7289      0.00000
    514       9.7441      0.00000
    515       9.7487      0.00000
    516       9.7645      0.00000
    517       9.8105      0.00000
    518       9.8204      0.00000
    519       9.8340      0.00000
    520       9.8445      0.00000
    521       9.8601      0.00000
    522       9.8717      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3488      2.00000
      2     -36.2565      2.00000
      3     -36.2361      2.00000
      4     -36.1649      2.00000
      5     -36.1524      2.00000
      6     -36.1479      2.00000
      7     -36.1222      2.00000
      8     -35.9783      2.00000
      9     -35.9590      2.00000
     10     -35.9096      2.00000
     11     -35.8506      2.00000
     12     -35.8181      2.00000
     13     -35.7974      2.00000
     14     -35.7961      2.00000
     15     -35.7619      2.00000
     16     -35.7287      2.00000
     17     -35.7141      2.00000
     18     -35.7012      2.00000
     19     -35.7000      2.00000
     20     -35.6916      2.00000
     21     -35.6408      2.00000
     22     -35.5508      2.00000
     23     -35.5471      2.00000
     24     -35.5451      2.00000
     25     -35.5188      2.00000
     26     -35.5010      2.00000
     27     -35.4971      2.00000
     28     -35.4414      2.00000
     29     -35.4374      2.00000
     30     -35.4328      2.00000
     31     -19.1356      2.00000
     32     -18.6594      2.00000
     33     -18.5715      2.00000
     34     -18.4425      2.00000
     35     -18.3889      2.00000
     36     -18.3461      2.00000
     37     -18.2982      2.00000
     38     -18.2791      2.00000
     39     -18.2177      2.00000
     40     -18.2083      2.00000
     41     -18.1278      2.00000
     42     -18.0956      2.00000
     43     -18.0369      2.00000
     44     -18.0324      2.00000
     45     -18.0165      2.00000
     46     -18.0025      2.00000
     47     -17.9797      2.00000
     48     -17.9133      2.00000
     49     -17.8506      2.00000
     50     -17.6547      2.00000
     51     -17.5860      2.00000
     52     -17.5184      2.00000
     53     -17.4913      2.00000
     54     -17.4838      2.00000
     55     -17.4589      2.00000
     56     -17.4466      2.00000
     57     -17.3959      2.00000
     58     -17.3771      2.00000
     59     -17.3515      2.00000
     60     -17.3331      2.00000
     61     -17.3252      2.00000
     62     -17.3095      2.00000
     63     -17.2908      2.00000
     64     -17.2501      2.00000
     65     -17.2291      2.00000
     66     -17.2162      2.00000
     67     -17.2036      2.00000
     68     -17.2007      2.00000
     69     -17.1861      2.00000
     70     -17.1748      2.00000
     71     -17.1671      2.00000
     72     -17.1533      2.00000
     73     -17.1306      2.00000
     74     -17.1149      2.00000
     75     -17.1025      2.00000
     76     -17.0878      2.00000
     77     -17.0681      2.00000
     78     -17.0545      2.00000
     79     -17.0479      2.00000
     80     -17.0371      2.00000
     81     -17.0264      2.00000
     82     -17.0167      2.00000
     83     -17.0072      2.00000
     84     -16.9888      2.00000
     85     -16.9851      2.00000
     86     -16.9734      2.00000
     87     -16.9688      2.00000
     88     -16.9657      2.00000
     89     -16.9470      2.00000
     90     -16.9446      2.00000
     91     -16.9331      2.00000
     92     -16.9210      2.00000
     93     -16.9115      2.00000
     94     -16.9021      2.00000
     95     -16.8863      2.00000
     96     -16.8732      2.00000
     97     -16.8654      2.00000
     98     -16.8517      2.00000
     99     -16.8426      2.00000
    100     -16.8320      2.00000
    101     -16.8282      2.00000
    102     -16.8129      2.00000
    103     -16.8044      2.00000
    104     -16.7942      2.00000
    105     -16.7837      2.00000
    106     -16.7758      2.00000
    107     -16.7726      2.00000
    108     -16.7664      2.00000
    109     -16.7486      2.00000
    110     -16.7446      2.00000
    111     -16.7343      2.00000
    112     -16.7315      2.00000
    113     -16.7135      2.00000
    114     -16.7050      2.00000
    115     -16.7019      2.00000
    116     -16.6903      2.00000
    117     -16.6767      2.00000
    118     -16.6730      2.00000
    119     -16.6591      2.00000
    120     -16.6415      2.00000
    121     -16.6243      2.00000
    122     -16.6206      2.00000
    123     -16.6026      2.00000
    124     -16.5912      2.00000
    125     -16.5879      2.00000
    126     -16.5781      2.00000
    127     -16.5703      2.00000
    128     -16.5573      2.00000
    129     -16.5472      2.00000
    130     -16.5458      2.00000
    131     -16.5329      2.00000
    132     -16.4926      2.00000
    133     -16.4719      2.00000
    134     -16.4427      2.00000
    135     -16.4348      2.00000
    136     -16.4049      2.00000
    137     -16.3991      2.00000
    138     -16.3701      2.00000
    139     -16.3415      2.00000
    140     -15.7699      2.00000
    141     -15.6977      2.00000
    142     -15.6691      2.00000
    143     -15.6205      2.00000
    144     -15.5650      2.00000
    145     -15.5042      2.00000
    146     -15.4978      2.00000
    147     -15.4641      2.00000
    148     -15.4487      2.00000
    149     -15.4101      2.00000
    150     -15.3937      2.00000
    151     -15.3877      2.00000
    152     -15.3484      2.00000
    153     -15.3382      2.00000
    154     -15.3274      2.00000
    155     -15.3179      2.00000
    156     -15.3019      2.00000
    157     -15.2792      2.00000
    158     -15.2439      2.00000
    159     -15.2280      2.00000
    160     -15.2140      2.00000
    161     -15.2114      2.00000
    162     -15.1967      2.00000
    163     -15.1902      2.00000
    164     -15.1739      2.00000
    165     -15.1722      2.00000
    166     -15.1667      2.00000
    167     -15.1564      2.00000
    168     -15.1328      2.00000
    169     -15.1065      2.00000
    170     -15.0955      2.00000
    171     -15.0845      2.00000
    172     -15.0747      2.00000
    173     -15.0487      2.00000
    174     -15.0454      2.00000
    175     -15.0340      2.00000
    176     -15.0082      2.00000
    177     -14.9985      2.00000
    178     -14.9863      2.00000
    179     -14.9775      2.00000
    180     -14.9557      2.00000
    181     -14.9359      2.00000
    182     -14.9205      2.00000
    183     -14.9115      2.00000
    184     -14.8934      2.00000
    185     -14.8876      2.00000
    186     -14.8672      2.00000
    187     -14.8560      2.00000
    188     -14.8425      2.00000
    189     -14.8264      2.00000
    190     -14.7951      2.00000
    191     -14.7842      2.00000
    192     -14.7685      2.00000
    193     -14.7595      2.00000
    194     -14.7298      2.00000
    195     -14.7156      2.00000
    196     -14.5630      2.00000
    197     -14.5264      2.00000
    198     -14.4586      2.00000
    199      -6.8225      2.00000
    200      -5.4246      2.00000
    201      -5.3396      2.00000
    202      -5.2278      2.00000
    203      -5.0981      2.00000
    204      -5.0712      2.00000
    205      -4.9938      2.00000
    206      -4.9702      2.00000
    207      -4.9646      2.00000
    208      -4.9334      2.00000
    209      -4.8814      2.00000
    210      -4.7996      2.00000
    211      -4.7895      2.00000
    212      -4.7528      2.00000
    213      -4.7060      2.00000
    214      -4.6766      2.00000
    215      -4.6600      2.00000
    216      -4.6016      2.00000
    217      -4.5369      2.00000
    218      -3.6891      2.00000
    219      -3.4904      2.00000
    220      -3.3832      2.00000
    221      -3.2564      2.00000
    222      -3.2405      2.00000
    223      -3.1368      2.00000
    224      -3.1159      2.00000
    225      -3.0887      2.00000
    226      -3.0732      2.00000
    227      -3.0506      2.00000
    228      -3.0146      2.00000
    229      -2.9935      2.00000
    230      -2.9765      2.00000
    231      -2.9608      2.00000
    232      -2.9474      2.00000
    233      -2.9222      2.00000
    234      -2.8972      2.00000
    235      -2.8715      2.00000
    236      -2.8450      2.00000
    237      -2.8045      2.00000
    238      -2.7877      2.00000
    239      -2.7669      2.00000
    240      -2.7428      2.00000
    241      -2.7419      2.00000
    242      -2.7368      2.00000
    243      -2.7214      2.00000
    244      -2.7064      2.00000
    245      -2.6891      2.00000
    246      -2.6669      2.00000
    247      -2.6596      2.00000
    248      -2.6305      2.00000
    249      -2.6245      2.00000
    250      -2.5965      2.00000
    251      -2.5873      2.00000
    252      -2.5621      2.00000
    253      -2.5591      2.00000
    254      -2.5524      2.00000
    255      -2.5123      2.00000
    256      -2.4974      2.00000
    257      -2.4749      2.00000
    258      -2.4417      2.00000
    259      -2.4151      2.00000
    260      -2.4084      2.00000
    261      -2.3953      2.00000
    262      -2.3813      2.00000
    263      -2.3448      2.00000
    264      -2.3332      2.00000
    265      -2.2991      2.00000
    266      -2.2757      2.00000
    267      -2.2614      2.00000
    268      -2.2250      2.00000
    269      -2.2061      2.00000
    270      -2.1843      2.00000
    271      -2.1764      2.00000
    272      -2.1446      2.00000
    273      -2.1190      2.00000
    274      -2.0833      2.00000
    275      -2.0297      2.00000
    276      -1.9645      2.00000
    277      -1.7077      2.00000
    278      -1.6477      2.00000
    279      -1.2171      2.00000
    280      -1.1329      2.00000
    281      -1.0580      2.00000
    282      -1.0459      2.00000
    283      -1.0067      2.00000
    284      -0.9692      2.00000
    285      -0.9517      2.00000
    286      -0.8694      2.00000
    287      -0.8610      2.00000
    288      -0.8094      2.00000
    289      -0.8032      2.00000
    290      -0.7813      2.00000
    291      -0.7634      2.00000
    292      -0.7440      2.00000
    293      -0.7181      2.00000
    294      -0.7035      2.00000
    295      -0.6981      2.00000
    296      -0.6803      2.00000
    297      -0.6674      2.00000
    298      -0.6371      2.00000
    299      -0.6261      2.00000
    300      -0.6191      2.00000
    301      -0.6090      2.00000
    302      -0.5578      2.00000
    303      -0.5470      2.00000
    304      -0.5368      2.00000
    305      -0.5226      2.00000
    306      -0.4916      2.00000
    307      -0.4629      2.00000
    308      -0.4503      2.00000
    309      -0.4361      2.00000
    310      -0.4265      2.00000
    311      -0.3846      2.00000
    312      -0.3752      2.00000
    313      -0.3676      2.00000
    314      -0.3488      2.00000
    315      -0.3414      2.00000
    316      -0.3142      2.00000
    317      -0.3079      2.00000
    318      -0.2991      2.00000
    319      -0.2865      2.00000
    320      -0.2785      2.00000
    321      -0.2668      2.00000
    322      -0.2351      2.00000
    323      -0.2271      2.00000
    324      -0.2162      2.00000
    325      -0.2082      2.00000
    326      -0.1988      2.00000
    327      -0.1792      2.00000
    328      -0.1626      2.00000
    329      -0.1398      2.00000
    330      -0.1287      2.00000
    331      -0.1178      2.00000
    332      -0.1166      2.00000
    333      -0.0872      2.00000
    334      -0.0652      2.00000
    335      -0.0446      2.00000
    336      -0.0088      2.00000
    337       0.0048      2.00000
    338       0.0161      2.00000
    339       0.0458      2.00000
    340       0.0501      2.00000
    341       0.0700      2.00000
    342       0.0870      2.00000
    343       0.0971      2.00000
    344       0.1276      2.00000
    345       0.1538      2.00000
    346       0.1771      2.00000
    347       0.2018      2.00000
    348       0.2159      2.00000
    349       0.2209      2.00000
    350       0.2459      2.00000
    351       0.2556      2.00000
    352       0.2816      2.00000
    353       0.3053      2.00000
    354       0.3366      2.00000
    355       0.3488      2.00000
    356       0.3830      2.00000
    357       0.4097      2.00000
    358       0.4195      2.00000
    359       0.4498      2.00000
    360       0.4776      2.00000
    361       0.4952      2.00000
    362       0.5261      2.00000
    363       0.5495      2.00000
    364       0.5586      2.00000
    365       0.6466      2.00000
    366       0.6767      2.00000
    367       0.6901      2.00000
    368       0.7077      2.00000
    369       0.7225      2.00000
    370       0.8568      2.00000
    371       0.8718      2.00000
    372       0.8996      2.00000
    373       0.9357      2.00000
    374       0.9746      2.00000
    375       0.9908      2.00000
    376       1.0078      2.00000
    377       1.0455      2.00000
    378       1.0596      2.00000
    379       1.0719      2.00000
    380       1.0971      2.00000
    381       1.1108      2.00000
    382       1.1139      2.00000
    383       1.1690      2.00000
    384       1.1718      2.00000
    385       1.2069      2.00000
    386       1.2212      2.00000
    387       1.2266      2.00000
    388       1.2439      2.00000
    389       1.2476      2.00000
    390       1.2626      2.00000
    391       1.2749      2.00000
    392       1.2840      2.00000
    393       1.3054      2.00000
    394       1.3354      2.00000
    395       1.3422      2.00000
    396       1.3508      2.00000
    397       1.3711      2.00000
    398       1.3911      2.00000
    399       1.4043      2.00000
    400       1.4099      2.00000
    401       1.4178      2.00000
    402       1.4298      2.00000
    403       1.4365      2.00000
    404       1.4604      2.00000
    405       1.4755      2.00000
    406       1.4813      2.00000
    407       1.5032      2.00000
    408       1.5081      2.00000
    409       1.5245      2.00000
    410       1.5423      2.00000
    411       1.5560      2.00000
    412       1.5709      2.00000
    413       1.5994      2.00000
    414       1.6057      2.00000
    415       1.6151      2.00000
    416       1.6194      2.00000
    417       1.6494      2.00000
    418       1.6570      2.00000
    419       1.6913      2.00000
    420       1.7064      2.00000
    421       1.7163      2.00000
    422       1.7355      2.00000
    423       1.7638      2.00000
    424       1.7802      2.00000
    425       1.8006      2.00000
    426       1.8129      2.00000
    427       1.8368      2.00000
    428       1.8778      2.00000
    429       1.9329      2.00000
    430       1.9656      2.00000
    431       1.9924      2.00000
    432       2.0417      2.00000
    433       7.1867      0.00000
    434       7.9499      0.00000
    435       7.9665      0.00000
    436       8.0732      0.00000
    437       8.0963      0.00000
    438       8.1415      0.00000
    439       8.2882      0.00000
    440       8.3157      0.00000
    441       8.3904      0.00000
    442       8.4676      0.00000
    443       8.4902      0.00000
    444       8.5140      0.00000
    445       8.5534      0.00000
    446       8.5836      0.00000
    447       8.6000      0.00000
    448       8.6159      0.00000
    449       8.6548      0.00000
    450       8.6768      0.00000
    451       8.6868      0.00000
    452       8.7241      0.00000
    453       8.7456      0.00000
    454       8.8015      0.00000
    455       8.8217      0.00000
    456       8.8366      0.00000
    457       8.8595      0.00000
    458       8.8783      0.00000
    459       8.8986      0.00000
    460       8.9392      0.00000
    461       8.9625      0.00000
    462       8.9777      0.00000
    463       9.0032      0.00000
    464       9.0091      0.00000
    465       9.0193      0.00000
    466       9.0469      0.00000
    467       9.0539      0.00000
    468       9.0923      0.00000
    469       9.1002      0.00000
    470       9.1166      0.00000
    471       9.1394      0.00000
    472       9.1603      0.00000
    473       9.1842      0.00000
    474       9.1955      0.00000
    475       9.2146      0.00000
    476       9.2218      0.00000
    477       9.2276      0.00000
    478       9.2406      0.00000
    479       9.2486      0.00000
    480       9.2693      0.00000
    481       9.2799      0.00000
    482       9.2961      0.00000
    483       9.3265      0.00000
    484       9.3402      0.00000
    485       9.3546      0.00000
    486       9.3621      0.00000
    487       9.3655      0.00000
    488       9.3888      0.00000
    489       9.3971      0.00000
    490       9.4181      0.00000
    491       9.4186      0.00000
    492       9.4316      0.00000
    493       9.4706      0.00000
    494       9.4730      0.00000
    495       9.4990      0.00000
    496       9.5158      0.00000
    497       9.5335      0.00000
    498       9.5444      0.00000
    499       9.5632      0.00000
    500       9.5682      0.00000
    501       9.5781      0.00000
    502       9.5825      0.00000
    503       9.6023      0.00000
    504       9.6150      0.00000
    505       9.6265      0.00000
    506       9.6404      0.00000
    507       9.6590      0.00000
    508       9.6721      0.00000
    509       9.6929      0.00000
    510       9.7018      0.00000
    511       9.7053      0.00000
    512       9.7142      0.00000
    513       9.7260      0.00000
    514       9.7555      0.00000
    515       9.7621      0.00000
    516       9.7863      0.00000
    517       9.8007      0.00000
    518       9.8097      0.00000
    519       9.8292      0.00000
    520       9.8422      0.00000
    521       9.8605      0.00000
    522       9.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16936.82446-16776.19094-15841.59779    34.43666   -12.65206   -53.03011
  Hartree  5567.21674  5642.47032  6093.46918    16.33047     3.30055   -23.63239
  E(xc)   -4053.81857 -4053.18666 -4048.90155     0.17159    -0.23769    -0.12383
  Local   -1908.83556 -2124.12138 -3451.54684   -42.99374    -1.68542    69.75735
  n-local -2183.61591 -2182.98452 -2199.83525     1.20193     1.01061    -0.47248
  augment  1164.25190  1162.94277  1165.25285    -0.67841     0.55880     0.52467
  Kinetic 15138.91605 15115.77458 15070.13540   -12.99224     8.81232     6.65370
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80632   -51.39234   -49.12053    -4.52373    -0.89289    -0.32310
  in kB     -47.72639   -50.25518   -48.03364    -4.42364    -0.87313    -0.31595
  external pressure =      -48.67 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.369E+01 0.985E+02   -.113E+03 0.589E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   0.155E-04 0.648E-04 -.241E-03
   0.986E+02 -.440E-01 0.104E+03   -.119E+03 0.752E+01 -.130E+03   0.205E+02 -.747E+01 0.264E+02   0.298E-03 0.269E-03 0.624E-04
   0.105E+03 0.547E+01 0.890E+02   -.123E+03 0.462E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.394E-03 0.277E-03 0.696E-04
   -.888E+02 0.352E+01 -.958E+02   0.105E+03 -.149E+02 0.122E+03   -.164E+02 0.114E+02 -.263E+02   0.314E-03 0.689E-05 -.143E-03
   -.109E+03 0.982E+00 -.104E+03   0.128E+03 -.102E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.127E-03 -.469E-04 0.181E-03
   -.890E+02 -.174E+01 -.102E+03   0.106E+03 -.879E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.237E-03 0.365E-05 -.212E-03
   -.501E+02 0.789E+02 0.984E+02   0.510E+02 -.988E+02 -.125E+03   -.855E+00 0.199E+02 0.266E+02   -.122E-03 0.357E-04 -.278E-03
   -.576E+02 0.787E+02 0.103E+03   0.618E+02 -.995E+02 -.130E+03   -.423E+01 0.208E+02 0.269E+02   -.140E-03 0.845E-04 0.128E-03
   -.593E+02 0.896E+02 0.849E+02   0.596E+02 -.110E+03 -.110E+03   -.306E+00 0.203E+02 0.250E+02   -.743E-03 0.406E-03 -.534E-04
   0.414E+02 -.728E+02 -.934E+02   -.400E+02 0.925E+02 0.120E+03   -.147E+01 -.196E+02 -.264E+02   -.632E-03 0.387E-04 -.192E-03
   0.664E+02 -.856E+02 -.104E+03   -.689E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   0.111E-04 -.163E-03 0.247E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.593E+00 -.197E+02 -.274E+02   -.289E-03 0.753E-04 -.251E-03
   -.419E+02 -.821E+02 0.993E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.999E+01 0.269E+02   0.103E-04 -.217E-03 -.287E-03
   -.382E+02 -.831E+02 0.101E+03   0.553E+02 0.926E+02 -.128E+03   -.171E+02 -.955E+01 0.276E+02   0.455E-04 -.799E-03 -.619E-04
   -.444E+02 -.905E+02 0.101E+03   0.615E+02 0.998E+02 -.127E+03   -.171E+02 -.929E+01 0.260E+02   -.178E-03 -.128E-02 -.716E-04
   0.391E+02 0.705E+02 -.106E+03   -.560E+02 -.781E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.872E-04 -.472E-03 0.120E-03
   0.523E+02 0.739E+02 -.994E+02   -.699E+02 -.824E+02 0.127E+03   0.176E+02 0.857E+01 -.278E+02   0.177E-03 0.231E-03 0.188E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.132E+03   0.173E+02 0.895E+01 -.278E+02   -.439E-06 0.558E-04 -.109E-03
   -.913E+02 -.496E+01 0.100E+03   0.109E+03 -.417E+01 -.128E+03   -.174E+02 0.912E+01 0.273E+02   -.171E-03 -.558E-04 -.796E-03
   -.977E+02 -.171E+01 0.101E+03   0.114E+03 -.814E+01 -.130E+03   -.163E+02 0.986E+01 0.287E+02   0.427E-03 0.239E-03 0.132E-02
   -.924E+02 -.128E+01 0.101E+03   0.109E+03 -.836E+01 -.127E+03   -.171E+02 0.963E+01 0.264E+02   0.163E-04 -.204E-04 -.414E-03
   0.852E+02 -.494E-01 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.573E-04 0.523E-04 -.551E-03
   0.865E+02 -.412E+01 -.877E+02   -.101E+03 0.153E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   0.801E-04 -.157E-03 0.124E-02
   0.849E+02 0.493E+01 -.104E+03   -.101E+03 0.514E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.247E-03 -.119E-03 -.364E-03
   0.522E+02 -.787E+02 0.100E+03   -.525E+02 0.988E+02 -.127E+03   0.283E+00 -.201E+02 0.272E+02   -.931E-04 -.104E-03 -.663E-03
   0.587E+02 -.775E+02 0.102E+03   -.583E+02 0.969E+02 -.130E+03   -.437E+00 -.194E+02 0.283E+02   -.269E-03 0.272E-03 0.107E-02
   0.500E+02 -.790E+02 0.101E+03   -.500E+02 0.986E+02 -.128E+03   -.324E-02 -.196E+02 0.266E+02   -.154E-03 -.380E-04 -.388E-03
   -.442E+02 0.750E+02 -.103E+03   0.428E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.274E-03 -.449E-04 -.529E-03
   -.447E+02 0.803E+02 -.826E+02   0.414E+02 -.995E+02 0.108E+03   0.336E+01 0.192E+02 -.258E+02   -.943E-04 -.105E-03 0.114E-02
   -.482E+02 0.756E+02 -.103E+03   0.474E+02 -.954E+02 0.131E+03   0.768E+00 0.198E+02 -.282E+02   -.226E-03 0.182E-03 -.334E-03
   0.416E+02 0.838E+02 0.101E+03   -.583E+02 -.957E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   -.618E-05 -.239E-03 -.664E-03
   0.502E+02 0.704E+02 0.104E+03   -.666E+02 -.817E+02 -.129E+03   0.164E+02 0.112E+02 0.256E+02   -.249E-03 -.334E-02 0.180E-02
   0.455E+02 0.811E+02 0.971E+02   -.628E+02 -.912E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.698E-04 -.185E-03 -.345E-03
   -.441E+02 -.758E+02 -.102E+03   0.617E+02 0.849E+02 0.129E+03   -.176E+02 -.910E+01 -.270E+02   0.654E-04 -.176E-04 -.592E-03
   -.499E+02 -.710E+02 -.985E+02   0.677E+02 0.799E+02 0.124E+03   -.178E+02 -.892E+01 -.253E+02   0.806E-04 -.106E-02 0.934E-03
   -.416E+02 -.815E+02 -.101E+03   0.592E+02 0.917E+02 0.129E+03   -.177E+02 -.102E+02 -.279E+02   -.128E-03 0.290E-03 -.661E-03
   -.653E+02 -.238E+02 -.341E+01   0.911E+02 0.429E+02 0.376E+01   -.257E+02 -.191E+02 -.336E+00   -.187E-04 0.621E-04 -.398E-03
   -.749E+02 -.246E+02 -.401E+01   0.101E+03 0.440E+02 0.526E+01   -.259E+02 -.194E+02 -.124E+01   0.168E-03 -.238E-03 0.110E-02
   -.656E+02 -.246E+02 -.171E+01   0.916E+02 0.434E+02 0.216E+01   -.260E+02 -.188E+02 -.443E+00   -.137E-03 0.231E-03 -.228E-03
   0.626E+02 0.251E+02 0.261E+01   -.885E+02 -.439E+02 -.295E+01   0.259E+02 0.189E+02 0.345E+00   -.795E-04 0.515E-04 -.639E-03
   0.752E+02 0.225E+02 0.446E+01   -.993E+02 -.436E+02 -.500E+01   0.241E+02 0.211E+02 0.543E+00   0.353E-03 -.402E-03 0.872E-03
   0.639E+02 0.231E+02 0.160E-01   -.896E+02 -.423E+02 0.396E-01   0.257E+02 0.192E+02 -.561E-01   -.251E-04 0.150E-03 -.401E-03
   0.523E+02 -.411E+02 -.342E+01   -.818E+02 0.538E+02 0.355E+01   0.295E+02 -.127E+02 -.122E+00   -.440E-04 -.700E-04 -.486E-03
   0.537E+02 -.329E+02 -.250E+01   -.831E+02 0.464E+02 0.231E+01   0.294E+02 -.135E+02 0.195E+00   -.331E-03 -.122E-03 0.854E-03
   0.512E+02 -.472E+02 0.127E+01   -.805E+02 0.602E+02 -.755E+00   0.293E+02 -.131E+02 -.520E+00   -.109E-03 -.445E-03 -.482E-03
   -.520E+02 0.475E+02 0.186E+01   0.812E+02 -.602E+02 -.240E+01   -.291E+02 0.127E+02 0.534E+00   -.672E-04 -.197E-03 -.612E-03
   -.591E+02 0.169E+02 0.655E+01   0.899E+02 -.272E+02 -.703E+01   -.308E+02 0.102E+02 0.500E+00   -.597E-03 -.139E-02 0.119E-02
   -.525E+02 0.428E+02 0.993E-01   0.819E+02 -.556E+02 -.201E+00   -.295E+02 0.127E+02 0.107E+00   -.115E-03 0.801E-04 -.260E-03
   0.111E+02 0.663E+02 0.139E+01   -.731E+01 -.982E+02 -.164E+01   -.374E+01 0.318E+02 0.252E+00   -.515E-04 -.109E-03 -.448E-03
   0.228E+01 0.679E+02 0.745E+01   0.256E+01 -.997E+02 -.779E+01   -.483E+01 0.317E+02 0.328E+00   0.707E-03 0.511E-04 0.493E-03
   0.100E+02 0.699E+02 0.282E+01   -.638E+01 -.102E+03 -.288E+01   -.365E+01 0.318E+02 0.582E-01   0.244E-03 -.783E-04 -.338E-03
   -.862E+01 -.704E+02 -.824E+01   0.512E+01 0.102E+03 0.903E+01   0.350E+01 -.321E+02 -.789E+00   -.373E-04 -.615E-04 -.622E-03
   0.681E+01 -.620E+02 -.879E+00   -.135E+02 0.935E+02 0.904E+00   0.668E+01 -.315E+02 -.194E-01   0.517E-03 0.153E-03 0.101E-02
   -.105E+02 -.662E+02 -.366E+01   0.673E+01 0.981E+02 0.412E+01   0.378E+01 -.319E+02 -.450E+00   -.191E-04 -.111E-03 -.260E-03
   -.859E+02 0.129E+02 0.254E+01   0.114E+03 0.190E+01 -.348E+01   -.285E+02 -.148E+02 0.943E+00   -.892E-04 0.951E-04 -.339E-03
   -.823E+02 0.347E+01 0.256E+02   0.110E+03 0.122E+02 -.294E+02   -.279E+02 -.156E+02 0.378E+01   -.860E-04 -.100E-03 0.562E-03
   -.873E+02 0.150E+02 0.107E+01   0.116E+03 -.100E+00 -.162E+01   -.285E+02 -.150E+02 0.563E+00   -.555E-04 0.985E-04 -.484E-04
   0.850E+02 -.140E+02 -.203E+01   -.114E+03 -.845E+00 0.163E+01   0.286E+02 0.148E+02 0.402E+00   -.159E-03 -.296E-04 -.371E-03
   0.637E+02 0.828E+01 -.141E+02   -.899E+02 -.249E+02 0.159E+02   0.262E+02 0.166E+02 -.182E+01   0.122E-03 -.375E-03 0.527E-03
   0.853E+02 -.129E+02 0.126E+01   -.114E+03 -.193E+01 -.158E+01   0.284E+02 0.148E+02 0.318E+00   -.745E-04 -.212E-04 -.164E-03
   0.324E+02 -.805E+02 0.358E+01   -.594E+02 0.977E+02 -.463E+01   0.270E+02 -.172E+02 0.106E+01   -.136E-03 -.888E-04 -.328E-03
   0.356E+02 -.736E+02 0.105E+02   -.629E+02 0.906E+02 -.135E+02   0.273E+02 -.169E+02 0.297E+01   0.865E-04 -.293E-04 0.601E-03
   0.323E+02 -.853E+02 0.346E+01   -.595E+02 0.103E+03 -.425E+01   0.272E+02 -.175E+02 0.808E+00   -.203E-03 -.139E-03 0.157E-03
   -.339E+02 0.838E+02 -.132E+01   0.611E+02 -.101E+03 0.788E+00   -.272E+02 0.176E+02 0.541E+00   -.186E-03 -.124E-03 -.225E-03
   -.520E+02 0.552E+02 -.210E+01   0.799E+02 -.690E+02 0.323E+01   -.279E+02 0.137E+02 -.114E+01   0.258E-03 0.676E-04 0.307E-03
   -.316E+02 0.804E+02 -.141E+01   0.587E+02 -.977E+02 0.141E+01   -.270E+02 0.172E+02 0.742E-02   -.609E-04 -.121E-03 -.246E-03
   0.551E+02 0.676E+02 -.327E+01   -.566E+02 -.996E+02 0.305E+01   0.143E+01 0.321E+02 0.221E+00   0.160E-03 0.240E-04 -.277E-03
   0.681E+02 0.719E+02 -.492E+01   -.710E+02 -.104E+03 0.525E+01   0.285E+01 0.323E+02 -.315E+00   -.526E-03 -.318E-03 0.114E-02
   0.557E+02 0.650E+02 -.296E+01   -.572E+02 -.972E+02 0.358E+01   0.150E+01 0.321E+02 -.594E+00   0.147E-03 -.913E-04 0.230E-03
   -.524E+02 -.668E+02 0.999E+01   0.538E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.216E+01   0.541E-04 -.523E-04 -.460E-03
   -.430E+02 -.627E+02 0.155E+02   0.429E+02 0.941E+02 -.178E+02   0.123E+00 -.314E+02 0.226E+01   -.151E-03 -.732E-03 -.233E-03
   -.546E+02 -.684E+02 0.490E+01   0.560E+02 0.100E+03 -.577E+01   -.139E+01 -.321E+02 0.877E+00   0.176E-03 0.138E-04 -.357E-03
   -.119E+00 0.236E+00 0.292E+02   0.239E+00 0.126E+00 -.621E+02   -.120E+00 -.363E+00 0.329E+02   0.601E-05 -.676E-04 -.377E-03
   -.144E+02 -.338E+02 0.159E+02   0.230E+02 0.533E+02 -.405E+02   -.860E+01 -.195E+02 0.246E+02   0.104E-02 0.200E-02 -.258E-02
   0.197E+01 0.316E+01 0.457E+02   -.207E+01 -.303E+01 -.786E+02   0.107E+00 -.129E+00 0.330E+02   0.339E-04 0.215E-04 0.869E-03
   0.249E+00 -.962E+00 0.268E+02   0.237E+00 0.222E+01 -.595E+02   -.490E+00 -.127E+01 0.327E+02   -.417E-04 -.157E-03 0.264E-03
   0.299E+02 0.640E+02 -.707E+01   -.438E+02 -.102E+03 -.214E+01   0.140E+02 0.377E+02 0.919E+01   0.193E-02 0.398E-02 -.348E-02
   0.162E+00 0.364E+00 0.325E+02   -.207E+00 -.200E+00 -.654E+02   0.444E-01 -.164E+00 0.329E+02   -.617E-05 -.313E-04 -.261E-03
   0.106E+03 0.450E+02 0.559E-01   -.104E+03 -.458E+02 -.120E-01   -.191E+01 0.825E+00 -.394E-01   0.232E-03 -.221E-03 -.924E-03
   0.979E+02 0.343E+02 -.307E+01   -.958E+02 -.349E+02 0.268E+01   -.208E+01 0.567E+00 0.362E+00   -.837E-04 -.475E-03 0.160E-02
   0.111E+03 0.473E+02 0.147E+02   -.109E+03 -.481E+02 -.140E+02   -.183E+01 0.790E+00 -.737E+00   0.389E-03 0.257E-04 -.229E-03
   -.107E+03 -.474E+02 -.306E+01   0.105E+03 0.481E+02 0.266E+01   0.197E+01 -.780E+00 0.408E+00   0.272E-03 -.223E-03 -.808E-03
   -.108E+03 -.590E+02 -.529E+00   0.105E+03 0.581E+02 0.829E+00   0.263E+01 0.880E+00 -.317E+00   -.603E-03 -.101E-02 0.181E-02
   -.108E+03 -.475E+02 0.118E+02   0.106E+03 0.483E+02 -.113E+02   0.199E+01 -.777E+00 -.514E+00   0.263E-03 -.277E-03 -.807E-03
   -.959E+02 0.699E+02 0.164E+01   0.956E+02 -.678E+02 -.160E+01   0.332E+00 -.211E+01 -.373E-01   0.691E-04 0.255E-03 -.892E-03
   -.909E+02 0.587E+02 -.655E+01   0.906E+02 -.569E+02 0.547E+01   0.239E+00 -.177E+01 0.106E+01   -.488E-04 0.541E-03 0.819E-03
   -.971E+02 0.769E+02 0.204E+02   0.970E+02 -.748E+02 -.197E+02   0.103E+00 -.205E+01 -.743E+00   -.103E-03 0.279E-03 -.824E-04
   0.890E+02 -.737E+02 -.165E+01   -.887E+02 0.716E+02 0.138E+01   -.226E+00 0.213E+01 0.271E+00   -.109E-03 0.193E-03 -.833E-03
   0.117E+03 -.492E+02 -.394E-01   -.114E+03 0.472E+02 0.271E+00   -.289E+01 0.202E+01 -.234E+00   0.250E-03 0.570E-03 0.122E-02
   0.954E+02 -.696E+02 0.844E+01   -.951E+02 0.675E+02 -.794E+01   -.321E+00 0.211E+01 -.496E+00   -.524E-06 0.251E-03 -.666E-03
   -.109E+02 -.118E+03 0.273E+01   0.927E+01 0.117E+03 -.264E+01   0.162E+01 0.134E+01 -.911E-01   -.314E-03 -.114E-03 -.865E-03
   0.496E+01 -.107E+03 -.662E+01   -.601E+01 0.105E+03 0.583E+01   0.101E+01 0.147E+01 0.788E+00   0.190E-03 -.880E-04 0.635E-03
   -.835E+01 -.119E+03 0.237E+02   0.671E+01 0.118E+03 -.229E+02   0.164E+01 0.119E+01 -.786E+00   -.239E-03 -.254E-03 -.186E-03
   0.149E+02 0.112E+03 -.755E+01   -.132E+02 -.111E+03 0.705E+01   -.173E+01 -.129E+01 0.503E+00   -.264E-03 -.147E-03 -.762E-03
   -.365E+02 0.118E+03 0.530E+00   0.357E+02 -.115E+03 -.527E+00   0.813E+00 -.333E+01 -.379E-02   0.461E-03 0.196E-03 0.144E-02
   0.119E+02 0.118E+03 0.846E+01   -.102E+02 -.116E+03 -.797E+01   -.164E+01 -.132E+01 -.484E+00   -.235E-03 -.474E-04 -.645E-03
   0.200E+01 0.683E+01 -.639E+02   -.170E+01 -.681E+01 0.635E+02   -.304E+00 -.241E-01 0.466E+00   -.567E-04 -.188E-03 -.669E-05
   -.133E+02 0.176E+01 -.369E+02   0.129E+02 -.182E+01 0.377E+02   0.353E+00 0.391E-01 -.771E+00   0.233E-03 -.212E-03 -.332E-03
   0.182E+01 0.888E+00 -.509E+02   -.176E+01 -.874E+00 0.513E+02   -.594E-01 -.177E-01 -.371E+00   0.779E-05 -.826E-04 -.888E-03
   0.321E+01 0.153E+02 0.386E+02   -.311E+01 -.150E+02 -.393E+02   -.109E+00 -.344E+00 0.756E+00   0.144E-04 0.285E-04 -.454E-03
   0.290E+01 -.841E+01 0.657E+02   -.318E+01 0.841E+01 -.648E+02   0.273E+00 -.353E-02 -.898E+00   -.727E-04 -.126E-03 0.286E-03
   -.595E+00 -.522E+00 0.530E+02   0.604E+00 0.518E+00 -.529E+02   -.108E-01 0.457E-02 -.833E-01   -.212E-04 0.741E-04 -.878E-03
   0.477E+01 0.105E+01 -.629E+02   -.463E+01 -.106E+01 0.627E+02   -.140E+00 0.501E-03 0.216E+00   -.162E-04 0.543E-05 -.110E-02
   0.882E+01 -.195E+02 -.547E+02   -.913E+01 0.192E+02 0.541E+02   0.305E+00 0.273E+00 0.628E+00   0.219E-04 -.276E-03 0.277E-02
   0.270E+01 -.149E+00 -.406E+02   -.265E+01 0.151E+00 0.415E+02   -.498E-01 -.892E-02 -.902E+00   -.753E-04 0.728E-04 -.531E-03
   -.623E+01 0.322E+01 0.426E+02   0.618E+01 -.321E+01 -.430E+02   0.481E-01 -.177E-01 0.455E+00   -.545E-04 -.141E-04 -.102E-02
   -.153E+02 0.257E+02 0.393E+02   0.153E+02 -.255E+02 -.402E+02   0.427E-01 -.181E+00 0.928E+00   0.156E-03 -.330E-03 0.297E-02
   -.371E+01 -.147E+01 0.669E+02   0.361E+01 0.149E+01 -.663E+02   0.104E+00 -.192E-01 -.616E+00   0.898E-04 -.128E-03 -.699E-03
   0.102E+02 0.411E+02 0.186E+00   -.112E+02 -.403E+02 -.402E-01   0.101E+01 -.752E+00 -.142E+00   -.164E-04 0.333E-03 -.449E-03
   0.836E+01 0.331E+02 0.101E+02   -.951E+01 -.325E+02 -.101E+02   0.116E+01 -.592E+00 -.655E-01   -.391E-03 0.271E-03 0.958E-03
   0.852E+01 0.439E+02 -.103E+01   -.951E+01 -.431E+02 0.150E+01   0.996E+00 -.835E+00 -.458E+00   -.739E-04 0.375E-03 -.261E-03
   -.672E+01 -.432E+02 -.502E-01   0.772E+01 0.423E+02 -.722E-01   -.996E+00 0.841E+00 0.121E+00   0.515E-04 0.338E-03 -.418E-03
   -.201E+02 -.348E+02 -.290E+01   0.219E+02 0.337E+02 0.281E+01   -.179E+01 0.106E+01 0.803E-01   -.591E-03 0.246E-03 0.807E-03
   -.979E+01 -.412E+02 0.121E+01   0.108E+02 0.404E+02 -.816E+00   -.102E+01 0.771E+00 -.383E+00   -.131E-04 0.350E-03 -.423E-03
   -.410E+02 -.130E+02 0.317E+00   0.408E+02 0.117E+02 -.172E+00   0.172E+00 0.129E+01 -.138E+00   -.265E-03 -.129E-03 -.515E-03
   -.409E+02 -.127E+02 0.585E+01   0.407E+02 0.115E+02 -.622E+01   0.140E+00 0.120E+01 0.359E+00   0.115E-03 -.103E-03 0.774E-03
   -.431E+02 -.137E+02 -.123E+01   0.428E+02 0.125E+02 0.190E+01   0.321E+00 0.118E+01 -.660E+00   -.134E-03 -.105E-03 -.352E-03
   0.410E+02 0.144E+02 0.171E+01   -.407E+02 -.132E+02 -.171E+01   -.268E+00 -.125E+01 0.683E-02   -.217E-03 -.361E-04 -.437E-03
   0.492E+02 0.185E+01 0.415E+00   -.492E+02 0.293E+00 -.315E+00   -.829E-01 -.213E+01 -.114E+00   0.232E-03 -.349E-03 0.983E-03
   0.412E+02 0.122E+02 0.633E+00   -.411E+02 -.109E+02 -.308E+00   -.161E+00 -.129E+01 -.322E+00   -.287E-03 -.200E-03 -.353E-03
   0.316E+02 -.281E+02 -.146E+01   -.304E+02 0.286E+02 0.161E+01   -.114E+01 -.505E+00 -.152E+00   0.336E-03 -.122E-03 -.486E-03
   0.308E+02 -.247E+02 -.377E+01   -.302E+02 0.249E+02 0.323E+01   -.647E+00 -.289E+00 0.548E+00   0.317E-03 0.964E-04 0.501E-03
   0.321E+02 -.336E+02 0.185E+01   -.309E+02 0.340E+02 -.123E+01   -.121E+01 -.406E+00 -.623E+00   0.173E-03 -.101E-03 -.786E-04
   -.302E+02 0.282E+02 0.764E-01   0.289E+02 -.288E+02 -.183E+00   0.127E+01 0.598E+00 0.105E+00   0.303E-03 -.931E-04 -.392E-03
   -.197E+02 0.135E+02 0.938E+01   0.191E+02 -.146E+02 -.823E+01   0.615E+00 0.108E+01 -.115E+01   0.374E-03 0.499E-03 0.837E-03
   -.319E+02 0.288E+02 0.623E+00   0.307E+02 -.293E+02 -.169E+00   0.120E+01 0.481E+00 -.446E+00   0.326E-03 -.108E-03 -.458E-03
   0.117E+01 0.196E+01 -.753E+02   -.130E+01 -.225E+01 0.831E+02   0.124E+00 0.275E+00 -.784E+01   0.111E-04 0.841E-06 0.604E-05
   -.533E+01 -.159E+02 -.717E+02   0.645E+01 0.191E+02 0.790E+02   -.112E+01 -.311E+01 -.735E+01   0.107E-03 0.222E-03 -.281E-03
   -.127E+00 0.224E+00 -.754E+02   0.139E+00 -.257E+00 0.832E+02   -.127E-01 0.304E-01 -.785E+01   0.206E-05 -.552E-05 -.726E-04
   0.245E+00 0.756E+00 -.753E+02   -.280E+00 -.837E+00 0.832E+02   0.325E-01 0.782E-01 -.786E+01   0.361E-05 -.114E-04 -.144E-03
   -.102E+02 -.245E+02 0.490E+02   0.120E+02 0.296E+02 -.543E+02   -.181E+01 -.489E+01 0.530E+01   -.871E-05 -.112E-03 0.320E-03
   0.567E-01 0.827E+00 -.742E+02   -.504E-01 -.907E+00 0.821E+02   -.102E-01 0.737E-01 -.784E+01   0.191E-05 -.515E-05 -.103E-03
   0.142E+02 0.289E+02 -.597E+02   -.162E+02 -.333E+02 0.657E+02   0.203E+01 0.460E+01 -.599E+01   -.488E-05 -.555E-04 0.400E-03
 -----------------------------------------------------------------------------------------------
   -.210E+01 -.126E+02 -.123E+03   0.199E-12 -.270E-12 -.398E-12   0.210E+01 0.126E+02 0.123E+03   0.212E-02 -.502E-02 -.414E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84576      0.70605      0.42755        -0.001733     -0.000017      0.001402
      2.69548      0.61633      7.40553         0.019125      0.003974     -0.009727
      2.84507      0.68795     14.24430         0.006526     -0.002676      0.005925
      1.89656      7.54582      6.38648         0.004397     -0.005552     -0.006635
      2.04659      7.56986     13.26882         0.021853     -0.005930      0.000542
      1.89288      7.55940     20.20778         0.004007     -0.000834     -0.000475
      7.57149      2.12707      0.44086        -0.001234     -0.000254      0.002181
      7.69479      2.08588      7.41657        -0.010011      0.007096     -0.006784
      7.49931      2.12325     14.27109        -0.015792      0.008024      0.005682
     -2.65865      6.12991      6.35703        -0.013382      0.000496      0.000436
     -2.85462      6.22549     13.24218        -0.009534      0.001484     -0.003864
     -2.71185      6.14271     20.19495        -0.005139      0.000382     -0.001587
      3.95396      5.46888      0.42212        -0.001356     -0.004340     -0.000568
      3.95378      5.40333      7.32996        -0.011353     -0.034526     -0.004461
      3.93541      5.38748     14.22373        -0.006529     -0.029411     -0.012673
      0.84200      2.93667      6.42895        -0.003720     -0.006715     -0.002939
      0.77631      2.71872     13.33771        -0.008327      0.012751      0.020638
      0.83865      2.89219     20.22126         0.000362      0.005387      0.004421
      1.94130      7.62595      3.89032        -0.009088     -0.007622     -0.005540
      1.92621      7.55038     10.77716         0.026385      0.005768      0.003840
      1.92832      7.59298     17.70628        -0.003631     -0.002905     -0.000150
      2.93126      0.74180      2.92999         0.000101     -0.003635      0.001485
      3.00700      0.74123      9.88781         0.014574     -0.012948     -0.004623
      2.89749      0.69878     16.74636         0.006180     -0.011860      0.004168
     -2.71478      6.16448      3.85862         0.004359     -0.004516     -0.001206
     -2.72026      6.16721     10.75407        -0.021588      0.007656     -0.003591
     -2.73724      6.15113     17.69211         0.001171      0.000377     -0.001455
      7.47036      2.17004      2.94044        -0.002346     -0.001046      0.002091
      7.34993      2.20283      9.88720        -0.010519     -0.007598     -0.004625
      7.45903      2.15899     16.76931        -0.000045      0.002261      0.004420
      0.83705      2.74427      3.92584        -0.006508     -0.004098     -0.001487
      0.75215      2.49511     10.88898        -0.003616     -0.076594      0.025802
      0.82047      2.81149     17.72248        -0.002423     -0.003337      0.005234
      3.97029      5.43123      2.92434        -0.002457      0.003689     -0.000427
      3.96518      5.44153      9.84031         0.003404     -0.018648     -0.002528
      3.95473      5.43343     16.73230        -0.004780      0.017114     -0.012138
     -0.82863      4.04040      1.69359        -0.003126     -0.000053      0.004228
     -0.83598      4.03930      8.68983        -0.000510     -0.007914      0.009750
     -0.85291      4.02152     15.50461        -0.004910      0.006528      0.002580
      5.64206      4.26982      5.10472        -0.004018     -0.000826     -0.003307
      5.65652      4.22114     12.00525         0.005655     -0.009709     -0.002043
      5.62671      4.25459     18.94193        -0.003587      0.001789     -0.000947
      1.72319      5.54619      1.68200        -0.001745     -0.003735      0.000997
      1.72240      5.56963      8.59619        -0.001269     -0.002621      0.004265
      1.71131      5.52118     15.48888        -0.006600     -0.008556     -0.008097
      3.07124      2.75004      5.15426        -0.005620     -0.005260     -0.003396
      3.03441      2.67429     12.06208        -0.009639     -0.041986      0.012263
      3.06952      2.75630     18.94555        -0.000963     -0.001989      0.004500
     -0.84740      7.01249      1.65950        -0.000320     -0.001111     -0.000185
     -0.83862      7.00306      8.58623         0.021020     -0.000966     -0.013998
     -0.86834      6.97916     15.46905         0.008796     -0.008907     -0.004593
      5.67491      1.31312      5.17480        -0.000984     -0.005820     -0.001044
      5.65461      1.25281     12.06214         0.014254     -0.003983      0.006331
      5.64470      1.28862     18.96197         0.000278     -0.002022      0.005276
      5.04099      1.05092      1.62021        -0.000807     -0.001316      0.001055
      4.98955      1.06357      8.42048         0.010610      0.003087     -0.004697
      5.02522      1.01864     15.44925         0.004236     -0.004792      0.007736
     -0.23916      7.27975      5.11394        -0.003254     -0.004839      0.005813
     -0.15419      7.18905     12.11981         0.018875     -0.004679     -0.004960
     -0.24379      7.24979     18.92790         0.000373     -0.002616      0.006840
      6.16333      3.85252      1.62497        -0.002203     -0.000887      0.003176
      6.16744      3.84510      8.45407        -0.003945      0.001690      0.000801
      6.13859      3.85495     15.46486        -0.006028      0.003303      0.015825
     -1.34730      4.43167      5.08181        -0.004205     -0.002573      0.009506
     -1.37398      4.53524     12.09339        -0.000449      0.011483     -0.016409
     -1.36602      4.44386     18.93132        -0.002164      0.000126      0.002891
      3.16387      3.42213      1.65902         0.000161     -0.001576      0.006095
      3.10764      3.41192      8.62529        -0.016883     -0.014329      0.014959
      3.14395      3.39101     15.50631         0.000310     -0.005611      0.021846
      1.62698      4.87013      5.05311        -0.004772     -0.004987      0.001035
      1.52785      4.70668     11.96333         0.001335     -0.034731     -0.043748
      1.62759      4.87845     18.90964         0.001058     -0.000325     -0.000745
      0.01404      0.01460      1.90540        -0.000815     -0.000969     -0.003202
      4.71475      8.16424      8.90453         0.006570      0.020305     -0.105271
      4.76806      8.27600     15.72971        -0.000098      0.000456      0.015813
      0.01229     -0.00199      5.37423        -0.004787     -0.005936      0.004302
      9.57589      0.06096     12.08566         0.041356      0.084931     -0.016716
      0.00632      0.01066     19.16725        -0.000275      0.000609     -0.003232
      1.20505      2.08618      1.67153        -0.000214     -0.001657      0.003530
      1.12170      1.99594      8.57465         0.005130     -0.001296     -0.018186
      1.19937      2.05703     15.56685         0.003835     -0.008999      0.012146
      3.58111      6.21081      5.09166        -0.003742     -0.006481      0.001376
      3.50434      6.02916     12.04725         0.008325      0.001374     -0.014937
      3.58456      6.20916     18.95367         0.000786     -0.001227      0.000388
      7.17253      0.01635      1.65925        -0.000963     -0.001271      0.001589
      7.10985      0.01789      8.52706         0.001253     -0.007436     -0.014361
      7.16567      0.00393     15.52795         0.004030      0.000985      0.005179
      2.39336      0.01673      5.08944        -0.003836     -0.004048      0.002825
      2.64474     -0.01040     12.04000         0.005192     -0.000607     -0.001431
      2.40041      0.00601     18.95929         0.000492     -0.002015      0.004636
     -3.57019      6.21454      1.64770        -0.001133     -0.001339      0.002153
     -3.49816      6.19384      8.48502        -0.038151     -0.006664     -0.006572
      5.96172      6.21500     15.50862        -0.002588      0.002260      0.000337
     -1.18614      2.06749      5.10711        -0.004634     -0.004526      0.003751
      8.02431      2.29080     12.06357        -0.046300      0.007741      0.000548
     -1.19181      2.08294     18.96944        -0.000366      0.000538      0.005775
      0.03383      5.50168      6.82650        -0.002429     -0.007142      0.001355
      0.02091      5.46552     13.82884         0.004333     -0.017038     -0.007215
      0.01845      5.51919     20.68891         0.000280     -0.004030      0.003958
      4.74158      2.85675      6.79228        -0.006781     -0.000215     -0.000754
      4.73916      2.77100     13.79131        -0.005758     -0.001704      0.011288
      4.77359      2.78322     20.66346        -0.001109      0.001225      0.004956
      4.80119      2.75732      3.38283        -0.000454     -0.005197      0.002389
      4.76136      2.72108     10.25437        -0.004913     -0.010106     -0.002602
      4.79116      2.74839     17.25512         0.002042     -0.007525      0.007911
     -0.00028      5.56193      3.36331        -0.004285     -0.000078      0.003368
     -0.00315      5.58442     10.27974        -0.003810      0.008196     -0.009354
     -0.01094      5.52792     17.23491        -0.000400      0.000495      0.001160
      3.68769      0.27070      1.65844        -0.000344     -0.002632      0.003876
      3.66075      0.25544      8.56211         0.013753     -0.002278     -0.010346
      3.67199      0.23944     15.48642         0.005971     -0.001500      0.004404
      1.11907      8.05049      5.13721        -0.003253     -0.003027     -0.001862
      1.18176      8.00216     12.05991         0.018842     -0.002387     -0.004475
      1.10960      8.03006     18.95560         0.000821     -0.002829      0.006649
      7.51462      3.06945      1.67491        -0.001419     -0.000025      0.006126
      7.51155      3.06711      8.59996        -0.005802     -0.002143     -0.002705
      7.48246      3.06308     15.51409        -0.012290      0.001130      0.009240
     -2.69135      5.22594      5.09406        -0.005781     -0.003543      0.001817
     -2.75433      5.27828     12.02357        -0.006940      0.004196     -0.012648
     -2.71819      5.22688     18.94407        -0.001871      0.001302      0.002989
      3.16763      4.98455      1.67295        -0.002483     -0.001117      0.004465
      3.15244      4.97446      8.58965        -0.006398     -0.014230      0.005640
      3.15327      4.95250     15.50093         0.003305     -0.008439     -0.001818
      1.62349      3.30914      5.13658        -0.002962     -0.005843     -0.002075
      1.55627      3.14476     12.06552        -0.003131     -0.031946     -0.002258
      1.62469      3.31689     18.95496        -0.001006     -0.000287      0.007581
     -4.77896      8.23560      6.35201        -0.009569     -0.009244      0.006520
      0.17069      0.46834     12.96984        -0.002620      0.042426     -0.035709
      0.00790      0.00657     20.14623        -0.000891     -0.002608      0.002094
      0.01005      0.00451      2.88361        -0.002523     -0.002886      0.002588
      0.27525      0.74858     11.40207         0.057355      0.178263      0.019461
      4.76967      8.26753     16.70929        -0.003946     -0.006508      0.016518
      4.46105      7.58806      9.65448         0.071104      0.183861      0.036641
 -----------------------------------------------------------------------------------
    total drift:                                0.002508     -0.004729     -0.001857


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.52916604 eV

  energy  without entropy=     -941.52916604  energy(sigma->0) =     -941.52916604
 
 d Force = 0.4936249E-02[ 0.483E-02, 0.505E-02]  d Energy = 0.4946632E-02-0.104E-04
 d Force =-0.2769170E+00[-0.279E+00,-0.275E+00]  d Ewald  =-0.2769134E+00-0.367E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80632     -4.52373     -0.32310
     -4.52373    -51.39234     -0.89289
     -0.32310     -0.89289    -49.12053
  FORCES: max atom, RMS     0.200508    0.031847
  FORCE total and by dimension    0.367277    0.183861
  Stress total and by dimension   86.479982   51.392338
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.651E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4056
 eigenvalue spectrum of G is  0.2340  6.5773


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61458.87 KBytes
  max/ min on nodes  :       5756.01       4785.74

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.05: real time   10.10


----------------------------------------- Iteration   57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4245682E-02  (-0.4134120E-01)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8759003 magnetization 

 Broyden mixing:
  rms(total) = 0.14041E-01    rms(broyden)= 0.13935E-01
  rms(prec ) = 0.14338E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.45704561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86112131
  PAW double counting   =    101757.61127264  -101753.93073180
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.87063658
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53341176 eV

  energy without entropy =     -941.53341176  energy(sigma->0) =     -941.53341176


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8985085E-03  (-0.1043334E-02)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8759073 magnetization 

 Broyden mixing:
  rms(total) = 0.70780E-02    rms(broyden)= 0.70570E-02
  rms(prec ) = 0.73670E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9513
  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.47843703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86243126
  PAW double counting   =    101758.13065483  -101754.44902823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.85253937
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53431027 eV

  energy without entropy =     -941.53431027  energy(sigma->0) =     -941.53431027


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5109
 total energy-change (2. order) : 0.7961049E-04  (-0.2852821E-04)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8758760 magnetization 

 Broyden mixing:
  rms(total) = 0.44090E-02    rms(broyden)= 0.44067E-02
  rms(prec ) = 0.45972E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6456
  1.0144  2.2769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.49097528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86313680
  PAW double counting   =    101758.16211229  -101754.47973912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.84137363
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53423066 eV

  energy without entropy =     -941.53423066  energy(sigma->0) =     -941.53423066


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) : 0.8878182E-05  (-0.2476939E-04)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8758233 magnetization 

 Broyden mixing:
  rms(total) = 0.14139E-02    rms(broyden)= 0.14121E-02
  rms(prec ) = 0.15037E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3805
  2.2568  0.9423  0.9423

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.50620944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86391602
  PAW double counting   =    101758.13625339  -101754.45288848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.82790155
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53422178 eV

  energy without entropy =     -941.53422178  energy(sigma->0) =     -941.53422178


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  5028
 total energy-change (2. order) : 0.7530471E-05  (-0.1441493E-05)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8758052 magnetization 

 Broyden mixing:
  rms(total) = 0.59477E-03    rms(broyden)= 0.59453E-03
  rms(prec ) = 0.62964E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3894
  2.3291  1.1427  1.1427  0.9429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.50543387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86387218
  PAW double counting   =    101758.11008064  -101754.42671835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.82862313
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53421425 eV

  energy without entropy =     -941.53421425  energy(sigma->0) =     -941.53421425


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   57(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4370
 total energy-change (2. order) : 0.3499736E-07  (-0.7789732E-06)
 number of electron     864.0000013 magnetization 
 augmentation part      122.8758052 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.81579220
  -Hartree energ DENC   =    -17303.50456781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86382303
  PAW double counting   =    101758.06913735  -101754.38569144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.82952362
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53421421 eV

  energy without entropy =     -941.53421421  energy(sigma->0) =     -941.53421421


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2401       2 -71.5718       3 -71.5837       4 -71.3433       5 -71.8299
       6 -71.2536       7 -71.2273       8 -71.5489       9 -71.6433      10 -71.3624
      11 -71.7339      12 -71.2545      13 -71.2418      14 -71.5041      15 -71.6308
      16 -71.3181      17 -71.8159      18 -71.2530      19 -71.2956      20 -71.8288
      21 -71.3337      22 -71.2170      23 -71.6185      24 -71.4616      25 -71.3255
      26 -71.7595      27 -71.3246      28 -71.2069      29 -71.6775      30 -71.4804
      31 -71.2875      32 -72.0129      33 -71.3515      34 -71.2155      35 -71.6394
      36 -71.4741      37 -71.4503      38 -71.8103      39 -71.7749      40 -71.5709
      41 -72.0701      42 -71.5259      43 -71.4537      44 -71.7321      45 -71.7937
      46 -71.5756      47 -72.0195      48 -71.5317      49 -71.4606      50 -71.8094
      51 -71.7529      52 -71.5384      53 -72.1358      54 -71.5250      55 -71.4355
      56 -71.7977      57 -71.7221      58 -71.5174      59 -72.1784      60 -71.5014
      61 -71.4240      62 -71.7880      63 -71.7345      64 -71.5314      65 -72.0916
      66 -71.5004      67 -71.4336      68 -71.7181      69 -71.7511      70 -71.5312
      71 -72.1326      72 -71.5060      73 -70.9062      74 -71.2202      75 -71.1781
      76 -71.0090      77 -74.3748      78 -70.9696      79 -44.3179      80 -44.8483
      81 -44.5051      82 -44.4238      83 -45.2320      84 -44.3945      85 -44.3136
      86 -44.5987      87 -44.5720      88 -44.4278      89 -45.0017      90 -44.3749
      91 -44.3084      92 -44.6698      93 -44.5889      94 -44.4237      95 -45.1081
      96 -44.3713      97 -44.8728      98 -45.0400      99 -44.6500     100 -44.6875
     101 -45.0359     102 -44.5729     103 -44.6917     104 -45.1298     105 -44.7961
     106 -44.5825     107 -44.9989     108 -44.7298     109 -86.2724     110 -86.6289
     111 -86.5636     112 -86.3602     113 -86.9127     114 -86.3388     115 -86.2652
     116 -86.6370     117 -86.5867     118 -86.3780     119 -86.8404     120 -86.3371
     121 -86.2717     122 -86.5902     123 -86.5927     124 -86.3671     125 -86.9423
     126 -86.3445     127 -35.7216     128 -38.0408     129 -35.6787     130 -35.6330
     131 -37.5850     132 -35.8681     133 -36.0426
 
 
 
 E-fermi :   2.2788     XC(G=0): -10.0040     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3509      2.00000
      2     -36.2563      2.00000
      3     -36.2369      2.00000
      4     -36.1637      2.00000
      5     -36.1531      2.00000
      6     -36.1466      2.00000
      7     -36.1221      2.00000
      8     -35.9786      2.00000
      9     -35.9576      2.00000
     10     -35.9090      2.00000
     11     -35.8484      2.00000
     12     -35.8192      2.00000
     13     -35.7978      2.00000
     14     -35.7961      2.00000
     15     -35.7618      2.00000
     16     -35.7292      2.00000
     17     -35.7134      2.00000
     18     -35.7015      2.00000
     19     -35.6990      2.00000
     20     -35.6915      2.00000
     21     -35.6391      2.00000
     22     -35.5512      2.00000
     23     -35.5478      2.00000
     24     -35.5457      2.00000
     25     -35.5185      2.00000
     26     -35.5003      2.00000
     27     -35.4965      2.00000
     28     -35.4416      2.00000
     29     -35.4376      2.00000
     30     -35.4332      2.00000
     31     -19.1219      2.00000
     32     -18.6491      2.00000
     33     -18.5671      2.00000
     34     -18.4943      2.00000
     35     -18.3593      2.00000
     36     -18.3333      2.00000
     37     -18.3161      2.00000
     38     -18.2759      2.00000
     39     -18.2336      2.00000
     40     -18.2158      2.00000
     41     -18.1021      2.00000
     42     -18.0746      2.00000
     43     -18.0480      2.00000
     44     -18.0358      2.00000
     45     -18.0148      2.00000
     46     -18.0121      2.00000
     47     -17.9662      2.00000
     48     -17.8876      2.00000
     49     -17.8823      2.00000
     50     -17.6852      2.00000
     51     -17.5968      2.00000
     52     -17.5377      2.00000
     53     -17.5089      2.00000
     54     -17.5023      2.00000
     55     -17.4430      2.00000
     56     -17.4273      2.00000
     57     -17.3921      2.00000
     58     -17.3663      2.00000
     59     -17.3600      2.00000
     60     -17.3511      2.00000
     61     -17.3071      2.00000
     62     -17.2984      2.00000
     63     -17.2868      2.00000
     64     -17.2707      2.00000
     65     -17.2492      2.00000
     66     -17.2215      2.00000
     67     -17.2000      2.00000
     68     -17.1979      2.00000
     69     -17.1916      2.00000
     70     -17.1654      2.00000
     71     -17.1545      2.00000
     72     -17.1392      2.00000
     73     -17.1138      2.00000
     74     -17.1130      2.00000
     75     -17.0794      2.00000
     76     -17.0714      2.00000
     77     -17.0653      2.00000
     78     -17.0572      2.00000
     79     -17.0487      2.00000
     80     -17.0468      2.00000
     81     -17.0290      2.00000
     82     -17.0230      2.00000
     83     -17.0163      2.00000
     84     -16.9987      2.00000
     85     -16.9813      2.00000
     86     -16.9689      2.00000
     87     -16.9646      2.00000
     88     -16.9467      2.00000
     89     -16.9441      2.00000
     90     -16.9418      2.00000
     91     -16.9309      2.00000
     92     -16.9124      2.00000
     93     -16.9059      2.00000
     94     -16.8949      2.00000
     95     -16.8775      2.00000
     96     -16.8654      2.00000
     97     -16.8644      2.00000
     98     -16.8542      2.00000
     99     -16.8499      2.00000
    100     -16.8403      2.00000
    101     -16.8291      2.00000
    102     -16.8222      2.00000
    103     -16.8156      2.00000
    104     -16.8000      2.00000
    105     -16.7862      2.00000
    106     -16.7769      2.00000
    107     -16.7658      2.00000
    108     -16.7634      2.00000
    109     -16.7574      2.00000
    110     -16.7500      2.00000
    111     -16.7322      2.00000
    112     -16.7198      2.00000
    113     -16.6995      2.00000
    114     -16.6937      2.00000
    115     -16.6912      2.00000
    116     -16.6815      2.00000
    117     -16.6766      2.00000
    118     -16.6739      2.00000
    119     -16.6613      2.00000
    120     -16.6590      2.00000
    121     -16.6396      2.00000
    122     -16.6286      2.00000
    123     -16.6018      2.00000
    124     -16.5986      2.00000
    125     -16.5813      2.00000
    126     -16.5754      2.00000
    127     -16.5636      2.00000
    128     -16.5610      2.00000
    129     -16.5491      2.00000
    130     -16.5440      2.00000
    131     -16.5395      2.00000
    132     -16.4755      2.00000
    133     -16.4693      2.00000
    134     -16.4499      2.00000
    135     -16.4304      2.00000
    136     -16.4277      2.00000
    137     -16.4039      2.00000
    138     -16.3514      2.00000
    139     -16.3456      2.00000
    140     -15.7642      2.00000
    141     -15.6978      2.00000
    142     -15.6853      2.00000
    143     -15.6665      2.00000
    144     -15.5722      2.00000
    145     -15.5120      2.00000
    146     -15.4775      2.00000
    147     -15.4538      2.00000
    148     -15.4184      2.00000
    149     -15.4044      2.00000
    150     -15.3889      2.00000
    151     -15.3671      2.00000
    152     -15.3655      2.00000
    153     -15.3572      2.00000
    154     -15.3465      2.00000
    155     -15.3094      2.00000
    156     -15.2873      2.00000
    157     -15.2774      2.00000
    158     -15.2433      2.00000
    159     -15.2327      2.00000
    160     -15.2015      2.00000
    161     -15.1975      2.00000
    162     -15.1876      2.00000
    163     -15.1797      2.00000
    164     -15.1758      2.00000
    165     -15.1672      2.00000
    166     -15.1559      2.00000
    167     -15.1452      2.00000
    168     -15.1322      2.00000
    169     -15.1246      2.00000
    170     -15.0956      2.00000
    171     -15.0899      2.00000
    172     -15.0688      2.00000
    173     -15.0604      2.00000
    174     -15.0588      2.00000
    175     -15.0219      2.00000
    176     -14.9869      2.00000
    177     -14.9729      2.00000
    178     -14.9693      2.00000
    179     -14.9566      2.00000
    180     -14.9516      2.00000
    181     -14.9399      2.00000
    182     -14.9336      2.00000
    183     -14.9322      2.00000
    184     -14.9307      2.00000
    185     -14.8947      2.00000
    186     -14.8562      2.00000
    187     -14.8539      2.00000
    188     -14.8394      2.00000
    189     -14.8347      2.00000
    190     -14.8278      2.00000
    191     -14.7836      2.00000
    192     -14.7629      2.00000
    193     -14.7587      2.00000
    194     -14.7448      2.00000
    195     -14.7253      2.00000
    196     -14.5745      2.00000
    197     -14.5366      2.00000
    198     -14.4542      2.00000
    199      -6.8108      2.00000
    200      -5.5204      2.00000
    201      -5.2787      2.00000
    202      -5.2105      2.00000
    203      -5.1637      2.00000
    204      -5.1146      2.00000
    205      -4.9887      2.00000
    206      -4.9559      2.00000
    207      -4.9427      2.00000
    208      -4.9246      2.00000
    209      -4.9115      2.00000
    210      -4.8157      2.00000
    211      -4.7383      2.00000
    212      -4.7315      2.00000
    213      -4.6795      2.00000
    214      -4.6696      2.00000
    215      -4.6456      2.00000
    216      -4.5920      2.00000
    217      -4.5882      2.00000
    218      -3.6537      2.00000
    219      -3.3512      2.00000
    220      -3.3215      2.00000
    221      -3.2313      2.00000
    222      -3.1652      2.00000
    223      -3.0874      2.00000
    224      -3.0830      2.00000
    225      -3.0665      2.00000
    226      -3.0635      2.00000
    227      -3.0325      2.00000
    228      -3.0053      2.00000
    229      -2.9538      2.00000
    230      -2.9361      2.00000
    231      -2.9107      2.00000
    232      -2.8926      2.00000
    233      -2.8590      2.00000
    234      -2.8503      2.00000
    235      -2.8376      2.00000
    236      -2.8346      2.00000
    237      -2.8190      2.00000
    238      -2.8094      2.00000
    239      -2.7903      2.00000
    240      -2.7823      2.00000
    241      -2.7597      2.00000
    242      -2.7490      2.00000
    243      -2.7286      2.00000
    244      -2.7171      2.00000
    245      -2.6673      2.00000
    246      -2.6624      2.00000
    247      -2.6550      2.00000
    248      -2.6337      2.00000
    249      -2.6283      2.00000
    250      -2.6128      2.00000
    251      -2.6029      2.00000
    252      -2.5700      2.00000
    253      -2.5592      2.00000
    254      -2.5320      2.00000
    255      -2.5292      2.00000
    256      -2.5212      2.00000
    257      -2.4741      2.00000
    258      -2.4617      2.00000
    259      -2.4490      2.00000
    260      -2.4421      2.00000
    261      -2.3687      2.00000
    262      -2.3580      2.00000
    263      -2.3516      2.00000
    264      -2.3480      2.00000
    265      -2.3335      2.00000
    266      -2.3119      2.00000
    267      -2.2951      2.00000
    268      -2.2857      2.00000
    269      -2.2841      2.00000
    270      -2.2052      2.00000
    271      -2.1972      2.00000
    272      -2.1914      2.00000
    273      -2.1677      2.00000
    274      -2.1664      2.00000
    275      -2.1157      2.00000
    276      -1.9639      2.00000
    277      -1.6716      2.00000
    278      -1.6517      2.00000
    279      -1.3430      2.00000
    280      -1.2675      2.00000
    281      -1.1088      2.00000
    282      -1.0873      2.00000
    283      -1.0363      2.00000
    284      -1.0067      2.00000
    285      -0.9298      2.00000
    286      -0.9004      2.00000
    287      -0.8792      2.00000
    288      -0.8550      2.00000
    289      -0.8401      2.00000
    290      -0.8186      2.00000
    291      -0.7598      2.00000
    292      -0.7575      2.00000
    293      -0.7286      2.00000
    294      -0.7031      2.00000
    295      -0.6864      2.00000
    296      -0.6673      2.00000
    297      -0.6383      2.00000
    298      -0.6228      2.00000
    299      -0.6042      2.00000
    300      -0.5911      2.00000
    301      -0.5855      2.00000
    302      -0.5722      2.00000
    303      -0.5361      2.00000
    304      -0.5250      2.00000
    305      -0.5181      2.00000
    306      -0.5104      2.00000
    307      -0.4515      2.00000
    308      -0.4356      2.00000
    309      -0.4202      2.00000
    310      -0.4116      2.00000
    311      -0.4106      2.00000
    312      -0.3989      2.00000
    313      -0.3975      2.00000
    314      -0.3784      2.00000
    315      -0.3649      2.00000
    316      -0.3535      2.00000
    317      -0.3073      2.00000
    318      -0.2921      2.00000
    319      -0.2813      2.00000
    320      -0.2756      2.00000
    321      -0.2500      2.00000
    322      -0.2418      2.00000
    323      -0.2365      2.00000
    324      -0.2323      2.00000
    325      -0.1797      2.00000
    326      -0.1771      2.00000
    327      -0.1519      2.00000
    328      -0.1275      2.00000
    329      -0.1098      2.00000
    330      -0.1003      2.00000
    331      -0.0965      2.00000
    332      -0.0865      2.00000
    333      -0.0724      2.00000
    334      -0.0679      2.00000
    335      -0.0371      2.00000
    336       0.0002      2.00000
    337       0.0056      2.00000
    338       0.0194      2.00000
    339       0.0852      2.00000
    340       0.1064      2.00000
    341       0.1180      2.00000
    342       0.1257      2.00000
    343       0.1415      2.00000
    344       0.1578      2.00000
    345       0.1909      2.00000
    346       0.2083      2.00000
    347       0.2204      2.00000
    348       0.2346      2.00000
    349       0.2568      2.00000
    350       0.2633      2.00000
    351       0.2785      2.00000
    352       0.2880      2.00000
    353       0.3029      2.00000
    354       0.3171      2.00000
    355       0.3707      2.00000
    356       0.3716      2.00000
    357       0.4012      2.00000
    358       0.4043      2.00000
    359       0.4204      2.00000
    360       0.4317      2.00000
    361       0.4439      2.00000
    362       0.4493      2.00000
    363       0.5203      2.00000
    364       0.5224      2.00000
    365       0.5681      2.00000
    366       0.6470      2.00000
    367       0.6499      2.00000
    368       0.7620      2.00000
    369       0.7771      2.00000
    370       0.8488      2.00000
    371       0.8878      2.00000
    372       0.8951      2.00000
    373       0.9311      2.00000
    374       0.9640      2.00000
    375       0.9883      2.00000
    376       1.0082      2.00000
    377       1.0342      2.00000
    378       1.0400      2.00000
    379       1.0533      2.00000
    380       1.0866      2.00000
    381       1.1035      2.00000
    382       1.1212      2.00000
    383       1.1337      2.00000
    384       1.1543      2.00000
    385       1.1621      2.00000
    386       1.1662      2.00000
    387       1.2059      2.00000
    388       1.2215      2.00000
    389       1.2380      2.00000
    390       1.2465      2.00000
    391       1.2542      2.00000
    392       1.2707      2.00000
    393       1.2848      2.00000
    394       1.2884      2.00000
    395       1.3289      2.00000
    396       1.3469      2.00000
    397       1.3695      2.00000
    398       1.3952      2.00000
    399       1.4249      2.00000
    400       1.4365      2.00000
    401       1.4425      2.00000
    402       1.4591      2.00000
    403       1.4676      2.00000
    404       1.4727      2.00000
    405       1.4788      2.00000
    406       1.4973      2.00000
    407       1.5059      2.00000
    408       1.5390      2.00000
    409       1.5600      2.00000
    410       1.5679      2.00000
    411       1.5745      2.00000
    412       1.5871      2.00000
    413       1.5995      2.00000
    414       1.6046      2.00000
    415       1.6479      2.00000
    416       1.6509      2.00000
    417       1.6611      2.00000
    418       1.6892      2.00000
    419       1.7110      2.00000
    420       1.7402      2.00000
    421       1.7516      2.00000
    422       1.7787      2.00000
    423       1.7989      2.00000
    424       1.8186      2.00000
    425       1.8276      2.00000
    426       1.8778      2.00000
    427       1.9103      2.00000
    428       1.9131      2.00000
    429       1.9214      2.00000
    430       1.9887      2.00000
    431       1.9911      2.00000
    432       2.0075      2.00000
    433       6.8133      0.00000
    434       7.5928      0.00000
    435       7.7334      0.00000
    436       8.0665      0.00000
    437       8.1380      0.00000
    438       8.1788      0.00000
    439       8.2116      0.00000
    440       8.4149      0.00000
    441       8.4668      0.00000
    442       8.4859      0.00000
    443       8.5405      0.00000
    444       8.5442      0.00000
    445       8.5484      0.00000
    446       8.5718      0.00000
    447       8.5924      0.00000
    448       8.6158      0.00000
    449       8.6564      0.00000
    450       8.6774      0.00000
    451       8.7129      0.00000
    452       8.7405      0.00000
    453       8.7566      0.00000
    454       8.7686      0.00000
    455       8.8386      0.00000
    456       8.8500      0.00000
    457       8.8602      0.00000
    458       8.8918      0.00000
    459       8.9161      0.00000
    460       8.9345      0.00000
    461       8.9389      0.00000
    462       8.9503      0.00000
    463       8.9512      0.00000
    464       8.9713      0.00000
    465       8.9904      0.00000
    466       9.0064      0.00000
    467       9.0297      0.00000
    468       9.0631      0.00000
    469       9.0980      0.00000
    470       9.1377      0.00000
    471       9.1505      0.00000
    472       9.1558      0.00000
    473       9.1727      0.00000
    474       9.2004      0.00000
    475       9.2143      0.00000
    476       9.2270      0.00000
    477       9.2566      0.00000
    478       9.2726      0.00000
    479       9.2817      0.00000
    480       9.2889      0.00000
    481       9.3033      0.00000
    482       9.3117      0.00000
    483       9.3258      0.00000
    484       9.3363      0.00000
    485       9.3641      0.00000
    486       9.3765      0.00000
    487       9.4028      0.00000
    488       9.4392      0.00000
    489       9.4408      0.00000
    490       9.4495      0.00000
    491       9.4610      0.00000
    492       9.4772      0.00000
    493       9.4910      0.00000
    494       9.4963      0.00000
    495       9.5120      0.00000
    496       9.5209      0.00000
    497       9.5299      0.00000
    498       9.5479      0.00000
    499       9.5850      0.00000
    500       9.5945      0.00000
    501       9.5990      0.00000
    502       9.6262      0.00000
    503       9.6320      0.00000
    504       9.6466      0.00000
    505       9.6605      0.00000
    506       9.6688      0.00000
    507       9.6782      0.00000
    508       9.6987      0.00000
    509       9.7064      0.00000
    510       9.7329      0.00000
    511       9.7439      0.00000
    512       9.7542      0.00000
    513       9.7659      0.00000
    514       9.7694      0.00000
    515       9.7960      0.00000
    516       9.8044      0.00000
    517       9.8145      0.00000
    518       9.8355      0.00000
    519       9.8490      0.00000
    520       9.8569      0.00000
    521       9.8761      0.00000
    522       9.8926      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3509      2.00000
      2     -36.2563      2.00000
      3     -36.2369      2.00000
      4     -36.1637      2.00000
      5     -36.1531      2.00000
      6     -36.1466      2.00000
      7     -36.1221      2.00000
      8     -35.9786      2.00000
      9     -35.9576      2.00000
     10     -35.9090      2.00000
     11     -35.8484      2.00000
     12     -35.8192      2.00000
     13     -35.7978      2.00000
     14     -35.7961      2.00000
     15     -35.7618      2.00000
     16     -35.7292      2.00000
     17     -35.7134      2.00000
     18     -35.7015      2.00000
     19     -35.6990      2.00000
     20     -35.6915      2.00000
     21     -35.6391      2.00000
     22     -35.5512      2.00000
     23     -35.5478      2.00000
     24     -35.5457      2.00000
     25     -35.5185      2.00000
     26     -35.5003      2.00000
     27     -35.4965      2.00000
     28     -35.4416      2.00000
     29     -35.4376      2.00000
     30     -35.4332      2.00000
     31     -19.1342      2.00000
     32     -18.6764      2.00000
     33     -18.5297      2.00000
     34     -18.4573      2.00000
     35     -18.3851      2.00000
     36     -18.3362      2.00000
     37     -18.3174      2.00000
     38     -18.2690      2.00000
     39     -18.2311      2.00000
     40     -18.1929      2.00000
     41     -18.1184      2.00000
     42     -18.0966      2.00000
     43     -18.0576      2.00000
     44     -18.0358      2.00000
     45     -18.0089      2.00000
     46     -17.9976      2.00000
     47     -17.9753      2.00000
     48     -17.9077      2.00000
     49     -17.8554      2.00000
     50     -17.6401      2.00000
     51     -17.6344      2.00000
     52     -17.5324      2.00000
     53     -17.4959      2.00000
     54     -17.4885      2.00000
     55     -17.4613      2.00000
     56     -17.4446      2.00000
     57     -17.3901      2.00000
     58     -17.3726      2.00000
     59     -17.3357      2.00000
     60     -17.3283      2.00000
     61     -17.3262      2.00000
     62     -17.3007      2.00000
     63     -17.2853      2.00000
     64     -17.2523      2.00000
     65     -17.2343      2.00000
     66     -17.2220      2.00000
     67     -17.2058      2.00000
     68     -17.1930      2.00000
     69     -17.1871      2.00000
     70     -17.1720      2.00000
     71     -17.1617      2.00000
     72     -17.1543      2.00000
     73     -17.1258      2.00000
     74     -17.1023      2.00000
     75     -17.0932      2.00000
     76     -17.0840      2.00000
     77     -17.0708      2.00000
     78     -17.0574      2.00000
     79     -17.0567      2.00000
     80     -17.0395      2.00000
     81     -17.0290      2.00000
     82     -17.0179      2.00000
     83     -17.0153      2.00000
     84     -16.9999      2.00000
     85     -16.9831      2.00000
     86     -16.9774      2.00000
     87     -16.9731      2.00000
     88     -16.9562      2.00000
     89     -16.9492      2.00000
     90     -16.9365      2.00000
     91     -16.9294      2.00000
     92     -16.9177      2.00000
     93     -16.9091      2.00000
     94     -16.8899      2.00000
     95     -16.8870      2.00000
     96     -16.8733      2.00000
     97     -16.8651      2.00000
     98     -16.8537      2.00000
     99     -16.8486      2.00000
    100     -16.8408      2.00000
    101     -16.8207      2.00000
    102     -16.8138      2.00000
    103     -16.8110      2.00000
    104     -16.7967      2.00000
    105     -16.7826      2.00000
    106     -16.7763      2.00000
    107     -16.7668      2.00000
    108     -16.7638      2.00000
    109     -16.7500      2.00000
    110     -16.7420      2.00000
    111     -16.7366      2.00000
    112     -16.7200      2.00000
    113     -16.7141      2.00000
    114     -16.7053      2.00000
    115     -16.6986      2.00000
    116     -16.6952      2.00000
    117     -16.6834      2.00000
    118     -16.6754      2.00000
    119     -16.6587      2.00000
    120     -16.6369      2.00000
    121     -16.6275      2.00000
    122     -16.6198      2.00000
    123     -16.6027      2.00000
    124     -16.5877      2.00000
    125     -16.5855      2.00000
    126     -16.5797      2.00000
    127     -16.5739      2.00000
    128     -16.5582      2.00000
    129     -16.5490      2.00000
    130     -16.5438      2.00000
    131     -16.5339      2.00000
    132     -16.4927      2.00000
    133     -16.4716      2.00000
    134     -16.4439      2.00000
    135     -16.4340      2.00000
    136     -16.4092      2.00000
    137     -16.3967      2.00000
    138     -16.3675      2.00000
    139     -16.3438      2.00000
    140     -15.7705      2.00000
    141     -15.7103      2.00000
    142     -15.6795      2.00000
    143     -15.6313      2.00000
    144     -15.5575      2.00000
    145     -15.5061      2.00000
    146     -15.4866      2.00000
    147     -15.4627      2.00000
    148     -15.4478      2.00000
    149     -15.4100      2.00000
    150     -15.3796      2.00000
    151     -15.3744      2.00000
    152     -15.3620      2.00000
    153     -15.3501      2.00000
    154     -15.3338      2.00000
    155     -15.3053      2.00000
    156     -15.2944      2.00000
    157     -15.2845      2.00000
    158     -15.2451      2.00000
    159     -15.2260      2.00000
    160     -15.2149      2.00000
    161     -15.2095      2.00000
    162     -15.1972      2.00000
    163     -15.1881      2.00000
    164     -15.1784      2.00000
    165     -15.1745      2.00000
    166     -15.1663      2.00000
    167     -15.1476      2.00000
    168     -15.1378      2.00000
    169     -15.1163      2.00000
    170     -15.0945      2.00000
    171     -15.0751      2.00000
    172     -15.0727      2.00000
    173     -15.0522      2.00000
    174     -15.0430      2.00000
    175     -15.0343      2.00000
    176     -15.0142      2.00000
    177     -15.0043      2.00000
    178     -14.9848      2.00000
    179     -14.9773      2.00000
    180     -14.9574      2.00000
    181     -14.9318      2.00000
    182     -14.9200      2.00000
    183     -14.9145      2.00000
    184     -14.8960      2.00000
    185     -14.8850      2.00000
    186     -14.8679      2.00000
    187     -14.8550      2.00000
    188     -14.8452      2.00000
    189     -14.8251      2.00000
    190     -14.7957      2.00000
    191     -14.7794      2.00000
    192     -14.7720      2.00000
    193     -14.7555      2.00000
    194     -14.7305      2.00000
    195     -14.7134      2.00000
    196     -14.5627      2.00000
    197     -14.5259      2.00000
    198     -14.4578      2.00000
    199      -6.8118      2.00000
    200      -5.4407      2.00000
    201      -5.3232      2.00000
    202      -5.2296      2.00000
    203      -5.0955      2.00000
    204      -5.0728      2.00000
    205      -5.0026      2.00000
    206      -4.9769      2.00000
    207      -4.9586      2.00000
    208      -4.9297      2.00000
    209      -4.8823      2.00000
    210      -4.8015      2.00000
    211      -4.7927      2.00000
    212      -4.7492      2.00000
    213      -4.7018      2.00000
    214      -4.6780      2.00000
    215      -4.6618      2.00000
    216      -4.6036      2.00000
    217      -4.5365      2.00000
    218      -3.7815      2.00000
    219      -3.4378      2.00000
    220      -3.3950      2.00000
    221      -3.2718      2.00000
    222      -3.1968      2.00000
    223      -3.1419      2.00000
    224      -3.1126      2.00000
    225      -3.0999      2.00000
    226      -3.0818      2.00000
    227      -3.0526      2.00000
    228      -3.0151      2.00000
    229      -2.9825      2.00000
    230      -2.9647      2.00000
    231      -2.9572      2.00000
    232      -2.9370      2.00000
    233      -2.9311      2.00000
    234      -2.9052      2.00000
    235      -2.8615      2.00000
    236      -2.8179      2.00000
    237      -2.7898      2.00000
    238      -2.7806      2.00000
    239      -2.7737      2.00000
    240      -2.7589      2.00000
    241      -2.7350      2.00000
    242      -2.7274      2.00000
    243      -2.7217      2.00000
    244      -2.7020      2.00000
    245      -2.6860      2.00000
    246      -2.6711      2.00000
    247      -2.6569      2.00000
    248      -2.6329      2.00000
    249      -2.6274      2.00000
    250      -2.5909      2.00000
    251      -2.5888      2.00000
    252      -2.5764      2.00000
    253      -2.5655      2.00000
    254      -2.5377      2.00000
    255      -2.5142      2.00000
    256      -2.4926      2.00000
    257      -2.4816      2.00000
    258      -2.4473      2.00000
    259      -2.4444      2.00000
    260      -2.4010      2.00000
    261      -2.3827      2.00000
    262      -2.3715      2.00000
    263      -2.3425      2.00000
    264      -2.3356      2.00000
    265      -2.2843      2.00000
    266      -2.2689      2.00000
    267      -2.2468      2.00000
    268      -2.2190      2.00000
    269      -2.1990      2.00000
    270      -2.1948      2.00000
    271      -2.1743      2.00000
    272      -2.1448      2.00000
    273      -2.1187      2.00000
    274      -2.0866      2.00000
    275      -2.0419      2.00000
    276      -1.9612      2.00000
    277      -1.6891      2.00000
    278      -1.6457      2.00000
    279      -1.2048      2.00000
    280      -1.1299      2.00000
    281      -1.0853      2.00000
    282      -1.0692      2.00000
    283      -0.9866      2.00000
    284      -0.9827      2.00000
    285      -0.9550      2.00000
    286      -0.8608      2.00000
    287      -0.8452      2.00000
    288      -0.8321      2.00000
    289      -0.7957      2.00000
    290      -0.7795      2.00000
    291      -0.7566      2.00000
    292      -0.7379      2.00000
    293      -0.7252      2.00000
    294      -0.7083      2.00000
    295      -0.6927      2.00000
    296      -0.6754      2.00000
    297      -0.6580      2.00000
    298      -0.6427      2.00000
    299      -0.6141      2.00000
    300      -0.6086      2.00000
    301      -0.5955      2.00000
    302      -0.5625      2.00000
    303      -0.5510      2.00000
    304      -0.5419      2.00000
    305      -0.5130      2.00000
    306      -0.4910      2.00000
    307      -0.4677      2.00000
    308      -0.4622      2.00000
    309      -0.4409      2.00000
    310      -0.4253      2.00000
    311      -0.3960      2.00000
    312      -0.3726      2.00000
    313      -0.3644      2.00000
    314      -0.3606      2.00000
    315      -0.3462      2.00000
    316      -0.3331      2.00000
    317      -0.3044      2.00000
    318      -0.3000      2.00000
    319      -0.2906      2.00000
    320      -0.2836      2.00000
    321      -0.2597      2.00000
    322      -0.2359      2.00000
    323      -0.2267      2.00000
    324      -0.2233      2.00000
    325      -0.2159      2.00000
    326      -0.1983      2.00000
    327      -0.1763      2.00000
    328      -0.1568      2.00000
    329      -0.1495      2.00000
    330      -0.1312      2.00000
    331      -0.1184      2.00000
    332      -0.1125      2.00000
    333      -0.0748      2.00000
    334      -0.0645      2.00000
    335      -0.0475      2.00000
    336      -0.0097      2.00000
    337       0.0105      2.00000
    338       0.0145      2.00000
    339       0.0393      2.00000
    340       0.0447      2.00000
    341       0.0644      2.00000
    342       0.0862      2.00000
    343       0.0946      2.00000
    344       0.1182      2.00000
    345       0.1550      2.00000
    346       0.1728      2.00000
    347       0.2008      2.00000
    348       0.2194      2.00000
    349       0.2336      2.00000
    350       0.2397      2.00000
    351       0.2580      2.00000
    352       0.2808      2.00000
    353       0.3051      2.00000
    354       0.3341      2.00000
    355       0.3460      2.00000
    356       0.3766      2.00000
    357       0.4139      2.00000
    358       0.4245      2.00000
    359       0.4609      2.00000
    360       0.4742      2.00000
    361       0.4886      2.00000
    362       0.5303      2.00000
    363       0.5497      2.00000
    364       0.5631      2.00000
    365       0.6487      2.00000
    366       0.6800      2.00000
    367       0.6977      2.00000
    368       0.7170      2.00000
    369       0.7202      2.00000
    370       0.7873      2.00000
    371       0.8505      2.00000
    372       0.8793      2.00000
    373       0.9289      2.00000
    374       0.9561      2.00000
    375       0.9869      2.00000
    376       1.0214      2.00000
    377       1.0597      2.00000
    378       1.0806      2.00000
    379       1.1003      2.00000
    380       1.1057      2.00000
    381       1.1213      2.00000
    382       1.1360      2.00000
    383       1.1524      2.00000
    384       1.1631      2.00000
    385       1.2057      2.00000
    386       1.2195      2.00000
    387       1.2297      2.00000
    388       1.2485      2.00000
    389       1.2558      2.00000
    390       1.2590      2.00000
    391       1.2820      2.00000
    392       1.2881      2.00000
    393       1.2989      2.00000
    394       1.3170      2.00000
    395       1.3355      2.00000
    396       1.3516      2.00000
    397       1.3672      2.00000
    398       1.3897      2.00000
    399       1.3994      2.00000
    400       1.4166      2.00000
    401       1.4228      2.00000
    402       1.4411      2.00000
    403       1.4515      2.00000
    404       1.4700      2.00000
    405       1.4762      2.00000
    406       1.4869      2.00000
    407       1.4896      2.00000
    408       1.5106      2.00000
    409       1.5140      2.00000
    410       1.5408      2.00000
    411       1.5545      2.00000
    412       1.5700      2.00000
    413       1.5970      2.00000
    414       1.6016      2.00000
    415       1.6169      2.00000
    416       1.6260      2.00000
    417       1.6398      2.00000
    418       1.6528      2.00000
    419       1.6920      2.00000
    420       1.7050      2.00000
    421       1.7178      2.00000
    422       1.7405      2.00000
    423       1.7658      2.00000
    424       1.7802      2.00000
    425       1.7935      2.00000
    426       1.8131      2.00000
    427       1.8349      2.00000
    428       1.8797      2.00000
    429       1.9322      2.00000
    430       1.9621      2.00000
    431       1.9933      2.00000
    432       2.0434      2.00000
    433       7.2428      0.00000
    434       7.9346      0.00000
    435       7.9880      0.00000
    436       8.0778      0.00000
    437       8.0951      0.00000
    438       8.1726      0.00000
    439       8.2396      0.00000
    440       8.3238      0.00000
    441       8.3742      0.00000
    442       8.4528      0.00000
    443       8.4698      0.00000
    444       8.5152      0.00000
    445       8.5539      0.00000
    446       8.5696      0.00000
    447       8.5920      0.00000
    448       8.6049      0.00000
    449       8.6468      0.00000
    450       8.6890      0.00000
    451       8.7013      0.00000
    452       8.7314      0.00000
    453       8.7638      0.00000
    454       8.7983      0.00000
    455       8.8170      0.00000
    456       8.8321      0.00000
    457       8.8607      0.00000
    458       8.8787      0.00000
    459       8.9052      0.00000
    460       8.9112      0.00000
    461       8.9346      0.00000
    462       8.9772      0.00000
    463       8.9969      0.00000
    464       9.0123      0.00000
    465       9.0215      0.00000
    466       9.0350      0.00000
    467       9.0770      0.00000
    468       9.0937      0.00000
    469       9.1067      0.00000
    470       9.1268      0.00000
    471       9.1493      0.00000
    472       9.1649      0.00000
    473       9.1852      0.00000
    474       9.1891      0.00000
    475       9.2042      0.00000
    476       9.2170      0.00000
    477       9.2251      0.00000
    478       9.2588      0.00000
    479       9.2608      0.00000
    480       9.2698      0.00000
    481       9.2930      0.00000
    482       9.3121      0.00000
    483       9.3183      0.00000
    484       9.3350      0.00000
    485       9.3647      0.00000
    486       9.3716      0.00000
    487       9.3885      0.00000
    488       9.4022      0.00000
    489       9.4077      0.00000
    490       9.4119      0.00000
    491       9.4180      0.00000
    492       9.4403      0.00000
    493       9.4621      0.00000
    494       9.4694      0.00000
    495       9.4921      0.00000
    496       9.5177      0.00000
    497       9.5246      0.00000
    498       9.5408      0.00000
    499       9.5510      0.00000
    500       9.5635      0.00000
    501       9.5735      0.00000
    502       9.5967      0.00000
    503       9.6040      0.00000
    504       9.6122      0.00000
    505       9.6173      0.00000
    506       9.6466      0.00000
    507       9.6549      0.00000
    508       9.6717      0.00000
    509       9.6787      0.00000
    510       9.6887      0.00000
    511       9.6925      0.00000
    512       9.7070      0.00000
    513       9.7175      0.00000
    514       9.7274      0.00000
    515       9.7682      0.00000
    516       9.7808      0.00000
    517       9.8078      0.00000
    518       9.8129      0.00000
    519       9.8255      0.00000
    520       9.8386      0.00000
    521       9.8482      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3509      2.00000
      2     -36.2563      2.00000
      3     -36.2369      2.00000
      4     -36.1637      2.00000
      5     -36.1530      2.00000
      6     -36.1466      2.00000
      7     -36.1221      2.00000
      8     -35.9786      2.00000
      9     -35.9576      2.00000
     10     -35.9090      2.00000
     11     -35.8484      2.00000
     12     -35.8192      2.00000
     13     -35.7978      2.00000
     14     -35.7961      2.00000
     15     -35.7618      2.00000
     16     -35.7292      2.00000
     17     -35.7134      2.00000
     18     -35.7015      2.00000
     19     -35.6990      2.00000
     20     -35.6915      2.00000
     21     -35.6391      2.00000
     22     -35.5512      2.00000
     23     -35.5478      2.00000
     24     -35.5457      2.00000
     25     -35.5185      2.00000
     26     -35.5003      2.00000
     27     -35.4965      2.00000
     28     -35.4416      2.00000
     29     -35.4376      2.00000
     30     -35.4332      2.00000
     31     -19.1330      2.00000
     32     -18.6670      2.00000
     33     -18.5619      2.00000
     34     -18.4386      2.00000
     35     -18.3746      2.00000
     36     -18.3404      2.00000
     37     -18.3328      2.00000
     38     -18.2565      2.00000
     39     -18.2310      2.00000
     40     -18.1955      2.00000
     41     -18.1258      2.00000
     42     -18.0966      2.00000
     43     -18.0484      2.00000
     44     -18.0295      2.00000
     45     -18.0108      2.00000
     46     -17.9944      2.00000
     47     -17.9788      2.00000
     48     -17.9188      2.00000
     49     -17.8506      2.00000
     50     -17.6268      2.00000
     51     -17.6212      2.00000
     52     -17.5588      2.00000
     53     -17.4943      2.00000
     54     -17.4697      2.00000
     55     -17.4479      2.00000
     56     -17.4387      2.00000
     57     -17.4017      2.00000
     58     -17.3916      2.00000
     59     -17.3512      2.00000
     60     -17.3319      2.00000
     61     -17.3199      2.00000
     62     -17.3071      2.00000
     63     -17.2662      2.00000
     64     -17.2514      2.00000
     65     -17.2445      2.00000
     66     -17.2240      2.00000
     67     -17.2097      2.00000
     68     -17.1993      2.00000
     69     -17.1913      2.00000
     70     -17.1800      2.00000
     71     -17.1703      2.00000
     72     -17.1341      2.00000
     73     -17.1178      2.00000
     74     -17.0990      2.00000
     75     -17.0890      2.00000
     76     -17.0745      2.00000
     77     -17.0681      2.00000
     78     -17.0605      2.00000
     79     -17.0521      2.00000
     80     -17.0453      2.00000
     81     -17.0345      2.00000
     82     -17.0181      2.00000
     83     -17.0074      2.00000
     84     -17.0020      2.00000
     85     -16.9870      2.00000
     86     -16.9789      2.00000
     87     -16.9728      2.00000
     88     -16.9657      2.00000
     89     -16.9512      2.00000
     90     -16.9462      2.00000
     91     -16.9351      2.00000
     92     -16.9243      2.00000
     93     -16.8968      2.00000
     94     -16.8832      2.00000
     95     -16.8780      2.00000
     96     -16.8742      2.00000
     97     -16.8625      2.00000
     98     -16.8534      2.00000
     99     -16.8431      2.00000
    100     -16.8334      2.00000
    101     -16.8237      2.00000
    102     -16.8151      2.00000
    103     -16.8008      2.00000
    104     -16.7984      2.00000
    105     -16.7856      2.00000
    106     -16.7830      2.00000
    107     -16.7750      2.00000
    108     -16.7593      2.00000
    109     -16.7575      2.00000
    110     -16.7482      2.00000
    111     -16.7415      2.00000
    112     -16.7312      2.00000
    113     -16.7109      2.00000
    114     -16.7026      2.00000
    115     -16.6995      2.00000
    116     -16.6958      2.00000
    117     -16.6829      2.00000
    118     -16.6646      2.00000
    119     -16.6575      2.00000
    120     -16.6357      2.00000
    121     -16.6255      2.00000
    122     -16.6195      2.00000
    123     -16.6018      2.00000
    124     -16.5908      2.00000
    125     -16.5820      2.00000
    126     -16.5767      2.00000
    127     -16.5715      2.00000
    128     -16.5571      2.00000
    129     -16.5503      2.00000
    130     -16.5438      2.00000
    131     -16.5314      2.00000
    132     -16.4946      2.00000
    133     -16.4725      2.00000
    134     -16.4465      2.00000
    135     -16.4352      2.00000
    136     -16.4055      2.00000
    137     -16.3964      2.00000
    138     -16.3714      2.00000
    139     -16.3412      2.00000
    140     -15.7549      2.00000
    141     -15.7063      2.00000
    142     -15.6689      2.00000
    143     -15.6410      2.00000
    144     -15.5614      2.00000
    145     -15.5111      2.00000
    146     -15.5057      2.00000
    147     -15.4674      2.00000
    148     -15.4240      2.00000
    149     -15.4097      2.00000
    150     -15.3894      2.00000
    151     -15.3807      2.00000
    152     -15.3666      2.00000
    153     -15.3492      2.00000
    154     -15.3277      2.00000
    155     -15.3190      2.00000
    156     -15.2908      2.00000
    157     -15.2764      2.00000
    158     -15.2459      2.00000
    159     -15.2338      2.00000
    160     -15.2194      2.00000
    161     -15.1994      2.00000
    162     -15.1944      2.00000
    163     -15.1826      2.00000
    164     -15.1801      2.00000
    165     -15.1750      2.00000
    166     -15.1635      2.00000
    167     -15.1537      2.00000
    168     -15.1374      2.00000
    169     -15.1123      2.00000
    170     -15.1001      2.00000
    171     -15.0845      2.00000
    172     -15.0690      2.00000
    173     -15.0527      2.00000
    174     -15.0440      2.00000
    175     -15.0293      2.00000
    176     -15.0068      2.00000
    177     -14.9981      2.00000
    178     -14.9883      2.00000
    179     -14.9741      2.00000
    180     -14.9561      2.00000
    181     -14.9346      2.00000
    182     -14.9226      2.00000
    183     -14.9103      2.00000
    184     -14.8975      2.00000
    185     -14.8913      2.00000
    186     -14.8664      2.00000
    187     -14.8548      2.00000
    188     -14.8412      2.00000
    189     -14.8308      2.00000
    190     -14.7909      2.00000
    191     -14.7797      2.00000
    192     -14.7687      2.00000
    193     -14.7612      2.00000
    194     -14.7302      2.00000
    195     -14.7132      2.00000
    196     -14.5633      2.00000
    197     -14.5257      2.00000
    198     -14.4578      2.00000
    199      -6.8115      2.00000
    200      -5.4180      2.00000
    201      -5.3080      2.00000
    202      -5.2787      2.00000
    203      -5.1024      2.00000
    204      -5.0654      2.00000
    205      -5.0046      2.00000
    206      -4.9616      2.00000
    207      -4.9530      2.00000
    208      -4.9356      2.00000
    209      -4.8838      2.00000
    210      -4.8011      2.00000
    211      -4.7918      2.00000
    212      -4.7482      2.00000
    213      -4.6989      2.00000
    214      -4.6759      2.00000
    215      -4.6647      2.00000
    216      -4.6062      2.00000
    217      -4.5370      2.00000
    218      -3.7065      2.00000
    219      -3.5023      2.00000
    220      -3.3873      2.00000
    221      -3.2716      2.00000
    222      -3.2423      2.00000
    223      -3.1495      2.00000
    224      -3.1315      2.00000
    225      -3.0926      2.00000
    226      -3.0714      2.00000
    227      -3.0429      2.00000
    228      -3.0132      2.00000
    229      -2.9884      2.00000
    230      -2.9772      2.00000
    231      -2.9675      2.00000
    232      -2.9594      2.00000
    233      -2.9124      2.00000
    234      -2.8931      2.00000
    235      -2.8752      2.00000
    236      -2.8112      2.00000
    237      -2.7993      2.00000
    238      -2.7880      2.00000
    239      -2.7573      2.00000
    240      -2.7394      2.00000
    241      -2.7288      2.00000
    242      -2.7221      2.00000
    243      -2.7150      2.00000
    244      -2.7020      2.00000
    245      -2.6960      2.00000
    246      -2.6828      2.00000
    247      -2.6595      2.00000
    248      -2.6475      2.00000
    249      -2.6192      2.00000
    250      -2.6010      2.00000
    251      -2.5921      2.00000
    252      -2.5601      2.00000
    253      -2.5503      2.00000
    254      -2.5446      2.00000
    255      -2.5147      2.00000
    256      -2.4969      2.00000
    257      -2.4764      2.00000
    258      -2.4478      2.00000
    259      -2.4408      2.00000
    260      -2.3935      2.00000
    261      -2.3884      2.00000
    262      -2.3757      2.00000
    263      -2.3389      2.00000
    264      -2.3316      2.00000
    265      -2.2963      2.00000
    266      -2.2721      2.00000
    267      -2.2311      2.00000
    268      -2.2132      2.00000
    269      -2.2033      2.00000
    270      -2.1802      2.00000
    271      -2.1707      2.00000
    272      -2.1397      2.00000
    273      -2.1209      2.00000
    274      -2.0885      2.00000
    275      -2.0415      2.00000
    276      -1.9614      2.00000
    277      -1.6644      2.00000
    278      -1.6453      2.00000
    279      -1.2015      2.00000
    280      -1.1525      2.00000
    281      -1.0915      2.00000
    282      -1.0736      2.00000
    283      -0.9968      2.00000
    284      -0.9618      2.00000
    285      -0.9376      2.00000
    286      -0.8945      2.00000
    287      -0.8526      2.00000
    288      -0.8291      2.00000
    289      -0.7962      2.00000
    290      -0.7811      2.00000
    291      -0.7508      2.00000
    292      -0.7281      2.00000
    293      -0.7257      2.00000
    294      -0.7170      2.00000
    295      -0.6849      2.00000
    296      -0.6664      2.00000
    297      -0.6524      2.00000
    298      -0.6447      2.00000
    299      -0.6290      2.00000
    300      -0.6154      2.00000
    301      -0.5892      2.00000
    302      -0.5636      2.00000
    303      -0.5424      2.00000
    304      -0.5365      2.00000
    305      -0.5339      2.00000
    306      -0.4919      2.00000
    307      -0.4773      2.00000
    308      -0.4583      2.00000
    309      -0.4478      2.00000
    310      -0.4255      2.00000
    311      -0.3923      2.00000
    312      -0.3895      2.00000
    313      -0.3742      2.00000
    314      -0.3578      2.00000
    315      -0.3391      2.00000
    316      -0.3209      2.00000
    317      -0.3101      2.00000
    318      -0.2962      2.00000
    319      -0.2866      2.00000
    320      -0.2695      2.00000
    321      -0.2637      2.00000
    322      -0.2394      2.00000
    323      -0.2321      2.00000
    324      -0.2247      2.00000
    325      -0.2084      2.00000
    326      -0.2032      2.00000
    327      -0.1721      2.00000
    328      -0.1564      2.00000
    329      -0.1454      2.00000
    330      -0.1344      2.00000
    331      -0.1139      2.00000
    332      -0.1010      2.00000
    333      -0.0745      2.00000
    334      -0.0635      2.00000
    335      -0.0313      2.00000
    336      -0.0110      2.00000
    337      -0.0032      2.00000
    338       0.0133      2.00000
    339       0.0339      2.00000
    340       0.0488      2.00000
    341       0.0659      2.00000
    342       0.0739      2.00000
    343       0.0844      2.00000
    344       0.1378      2.00000
    345       0.1615      2.00000
    346       0.1669      2.00000
    347       0.1950      2.00000
    348       0.2138      2.00000
    349       0.2283      2.00000
    350       0.2507      2.00000
    351       0.2552      2.00000
    352       0.2814      2.00000
    353       0.3082      2.00000
    354       0.3341      2.00000
    355       0.3402      2.00000
    356       0.3860      2.00000
    357       0.4059      2.00000
    358       0.4282      2.00000
    359       0.4511      2.00000
    360       0.4808      2.00000
    361       0.4881      2.00000
    362       0.5178      2.00000
    363       0.5508      2.00000
    364       0.5642      2.00000
    365       0.6450      2.00000
    366       0.6801      2.00000
    367       0.6955      2.00000
    368       0.7190      2.00000
    369       0.7254      2.00000
    370       0.7864      2.00000
    371       0.8724      2.00000
    372       0.9059      2.00000
    373       0.9369      2.00000
    374       0.9539      2.00000
    375       0.9985      2.00000
    376       1.0198      2.00000
    377       1.0536      2.00000
    378       1.0736      2.00000
    379       1.0894      2.00000
    380       1.1011      2.00000
    381       1.1110      2.00000
    382       1.1355      2.00000
    383       1.1642      2.00000
    384       1.1772      2.00000
    385       1.1892      2.00000
    386       1.2069      2.00000
    387       1.2368      2.00000
    388       1.2421      2.00000
    389       1.2544      2.00000
    390       1.2584      2.00000
    391       1.2740      2.00000
    392       1.2920      2.00000
    393       1.3071      2.00000
    394       1.3316      2.00000
    395       1.3458      2.00000
    396       1.3469      2.00000
    397       1.3676      2.00000
    398       1.3824      2.00000
    399       1.4056      2.00000
    400       1.4182      2.00000
    401       1.4268      2.00000
    402       1.4387      2.00000
    403       1.4445      2.00000
    404       1.4590      2.00000
    405       1.4677      2.00000
    406       1.4855      2.00000
    407       1.4948      2.00000
    408       1.5009      2.00000
    409       1.5170      2.00000
    410       1.5258      2.00000
    411       1.5563      2.00000
    412       1.5778      2.00000
    413       1.5891      2.00000
    414       1.6109      2.00000
    415       1.6164      2.00000
    416       1.6212      2.00000
    417       1.6384      2.00000
    418       1.6690      2.00000
    419       1.6878      2.00000
    420       1.7092      2.00000
    421       1.7234      2.00000
    422       1.7417      2.00000
    423       1.7569      2.00000
    424       1.7844      2.00000
    425       1.8017      2.00000
    426       1.8131      2.00000
    427       1.8334      2.00000
    428       1.8795      2.00000
    429       1.9306      2.00000
    430       1.9633      2.00000
    431       1.9938      2.00000
    432       2.0420      2.00000
    433       7.2540      0.00000
    434       7.8737      0.00000
    435       8.0046      0.00000
    436       8.0868      0.00000
    437       8.1174      0.00000
    438       8.1308      0.00000
    439       8.2804      0.00000
    440       8.3215      0.00000
    441       8.3762      0.00000
    442       8.4559      0.00000
    443       8.4630      0.00000
    444       8.5008      0.00000
    445       8.5155      0.00000
    446       8.5709      0.00000
    447       8.6203      0.00000
    448       8.6258      0.00000
    449       8.6625      0.00000
    450       8.6879      0.00000
    451       8.7401      0.00000
    452       8.7478      0.00000
    453       8.7603      0.00000
    454       8.7900      0.00000
    455       8.8190      0.00000
    456       8.8387      0.00000
    457       8.8744      0.00000
    458       8.8884      0.00000
    459       8.9117      0.00000
    460       8.9267      0.00000
    461       8.9343      0.00000
    462       8.9619      0.00000
    463       8.9706      0.00000
    464       9.0167      0.00000
    465       9.0213      0.00000
    466       9.0337      0.00000
    467       9.0596      0.00000
    468       9.0914      0.00000
    469       9.0995      0.00000
    470       9.1282      0.00000
    471       9.1401      0.00000
    472       9.1494      0.00000
    473       9.1627      0.00000
    474       9.1801      0.00000
    475       9.1931      0.00000
    476       9.2096      0.00000
    477       9.2242      0.00000
    478       9.2354      0.00000
    479       9.2657      0.00000
    480       9.2767      0.00000
    481       9.2988      0.00000
    482       9.3113      0.00000
    483       9.3262      0.00000
    484       9.3407      0.00000
    485       9.3514      0.00000
    486       9.3595      0.00000
    487       9.3717      0.00000
    488       9.3803      0.00000
    489       9.4029      0.00000
    490       9.4214      0.00000
    491       9.4350      0.00000
    492       9.4418      0.00000
    493       9.4606      0.00000
    494       9.4863      0.00000
    495       9.5065      0.00000
    496       9.5219      0.00000
    497       9.5289      0.00000
    498       9.5390      0.00000
    499       9.5459      0.00000
    500       9.5577      0.00000
    501       9.5767      0.00000
    502       9.5897      0.00000
    503       9.5992      0.00000
    504       9.6086      0.00000
    505       9.6233      0.00000
    506       9.6364      0.00000
    507       9.6508      0.00000
    508       9.6610      0.00000
    509       9.6762      0.00000
    510       9.6882      0.00000
    511       9.6929      0.00000
    512       9.7180      0.00000
    513       9.7286      0.00000
    514       9.7442      0.00000
    515       9.7488      0.00000
    516       9.7642      0.00000
    517       9.8103      0.00000
    518       9.8206      0.00000
    519       9.8340      0.00000
    520       9.8447      0.00000
    521       9.8601      0.00000
    522       9.8719      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3509      2.00000
      2     -36.2563      2.00000
      3     -36.2369      2.00000
      4     -36.1637      2.00000
      5     -36.1531      2.00000
      6     -36.1466      2.00000
      7     -36.1221      2.00000
      8     -35.9786      2.00000
      9     -35.9576      2.00000
     10     -35.9090      2.00000
     11     -35.8484      2.00000
     12     -35.8192      2.00000
     13     -35.7978      2.00000
     14     -35.7961      2.00000
     15     -35.7618      2.00000
     16     -35.7292      2.00000
     17     -35.7134      2.00000
     18     -35.7015      2.00000
     19     -35.6990      2.00000
     20     -35.6915      2.00000
     21     -35.6391      2.00000
     22     -35.5512      2.00000
     23     -35.5478      2.00000
     24     -35.5457      2.00000
     25     -35.5185      2.00000
     26     -35.5003      2.00000
     27     -35.4965      2.00000
     28     -35.4416      2.00000
     29     -35.4376      2.00000
     30     -35.4332      2.00000
     31     -19.1295      2.00000
     32     -18.6592      2.00000
     33     -18.5719      2.00000
     34     -18.4418      2.00000
     35     -18.3891      2.00000
     36     -18.3457      2.00000
     37     -18.2982      2.00000
     38     -18.2785      2.00000
     39     -18.2182      2.00000
     40     -18.2080      2.00000
     41     -18.1284      2.00000
     42     -18.0950      2.00000
     43     -18.0376      2.00000
     44     -18.0329      2.00000
     45     -18.0163      2.00000
     46     -18.0030      2.00000
     47     -17.9794      2.00000
     48     -17.9135      2.00000
     49     -17.8508      2.00000
     50     -17.6549      2.00000
     51     -17.5854      2.00000
     52     -17.5192      2.00000
     53     -17.4923      2.00000
     54     -17.4846      2.00000
     55     -17.4590      2.00000
     56     -17.4461      2.00000
     57     -17.3961      2.00000
     58     -17.3769      2.00000
     59     -17.3510      2.00000
     60     -17.3332      2.00000
     61     -17.3248      2.00000
     62     -17.3086      2.00000
     63     -17.2908      2.00000
     64     -17.2501      2.00000
     65     -17.2292      2.00000
     66     -17.2163      2.00000
     67     -17.2035      2.00000
     68     -17.2006      2.00000
     69     -17.1863      2.00000
     70     -17.1747      2.00000
     71     -17.1673      2.00000
     72     -17.1534      2.00000
     73     -17.1306      2.00000
     74     -17.1148      2.00000
     75     -17.1021      2.00000
     76     -17.0874      2.00000
     77     -17.0681      2.00000
     78     -17.0543      2.00000
     79     -17.0478      2.00000
     80     -17.0367      2.00000
     81     -17.0266      2.00000
     82     -17.0164      2.00000
     83     -17.0070      2.00000
     84     -16.9882      2.00000
     85     -16.9848      2.00000
     86     -16.9733      2.00000
     87     -16.9684      2.00000
     88     -16.9655      2.00000
     89     -16.9462      2.00000
     90     -16.9444      2.00000
     91     -16.9329      2.00000
     92     -16.9209      2.00000
     93     -16.9116      2.00000
     94     -16.9020      2.00000
     95     -16.8859      2.00000
     96     -16.8732      2.00000
     97     -16.8652      2.00000
     98     -16.8515      2.00000
     99     -16.8428      2.00000
    100     -16.8318      2.00000
    101     -16.8281      2.00000
    102     -16.8123      2.00000
    103     -16.8043      2.00000
    104     -16.7942      2.00000
    105     -16.7836      2.00000
    106     -16.7755      2.00000
    107     -16.7724      2.00000
    108     -16.7661      2.00000
    109     -16.7488      2.00000
    110     -16.7444      2.00000
    111     -16.7342      2.00000
    112     -16.7313      2.00000
    113     -16.7137      2.00000
    114     -16.7046      2.00000
    115     -16.7019      2.00000
    116     -16.6903      2.00000
    117     -16.6765      2.00000
    118     -16.6727      2.00000
    119     -16.6591      2.00000
    120     -16.6413      2.00000
    121     -16.6240      2.00000
    122     -16.6204      2.00000
    123     -16.6027      2.00000
    124     -16.5911      2.00000
    125     -16.5877      2.00000
    126     -16.5783      2.00000
    127     -16.5704      2.00000
    128     -16.5573      2.00000
    129     -16.5472      2.00000
    130     -16.5457      2.00000
    131     -16.5328      2.00000
    132     -16.4929      2.00000
    133     -16.4720      2.00000
    134     -16.4430      2.00000
    135     -16.4348      2.00000
    136     -16.4049      2.00000
    137     -16.3989      2.00000
    138     -16.3703      2.00000
    139     -16.3417      2.00000
    140     -15.7712      2.00000
    141     -15.6987      2.00000
    142     -15.6711      2.00000
    143     -15.6215      2.00000
    144     -15.5652      2.00000
    145     -15.5039      2.00000
    146     -15.4980      2.00000
    147     -15.4643      2.00000
    148     -15.4483      2.00000
    149     -15.4092      2.00000
    150     -15.3935      2.00000
    151     -15.3869      2.00000
    152     -15.3467      2.00000
    153     -15.3382      2.00000
    154     -15.3259      2.00000
    155     -15.3180      2.00000
    156     -15.3019      2.00000
    157     -15.2791      2.00000
    158     -15.2441      2.00000
    159     -15.2286      2.00000
    160     -15.2146      2.00000
    161     -15.2118      2.00000
    162     -15.1965      2.00000
    163     -15.1905      2.00000
    164     -15.1744      2.00000
    165     -15.1726      2.00000
    166     -15.1668      2.00000
    167     -15.1566      2.00000
    168     -15.1327      2.00000
    169     -15.1068      2.00000
    170     -15.0957      2.00000
    171     -15.0848      2.00000
    172     -15.0749      2.00000
    173     -15.0488      2.00000
    174     -15.0458      2.00000
    175     -15.0345      2.00000
    176     -15.0084      2.00000
    177     -14.9986      2.00000
    178     -14.9866      2.00000
    179     -14.9771      2.00000
    180     -14.9556      2.00000
    181     -14.9358      2.00000
    182     -14.9202      2.00000
    183     -14.9114      2.00000
    184     -14.8932      2.00000
    185     -14.8879      2.00000
    186     -14.8676      2.00000
    187     -14.8560      2.00000
    188     -14.8427      2.00000
    189     -14.8266      2.00000
    190     -14.7953      2.00000
    191     -14.7865      2.00000
    192     -14.7690      2.00000
    193     -14.7597      2.00000
    194     -14.7300      2.00000
    195     -14.7144      2.00000
    196     -14.5630      2.00000
    197     -14.5254      2.00000
    198     -14.4582      2.00000
    199      -6.8109      2.00000
    200      -5.4251      2.00000
    201      -5.3405      2.00000
    202      -5.2281      2.00000
    203      -5.0985      2.00000
    204      -5.0701      2.00000
    205      -4.9940      2.00000
    206      -4.9704      2.00000
    207      -4.9640      2.00000
    208      -4.9326      2.00000
    209      -4.8817      2.00000
    210      -4.7997      2.00000
    211      -4.7896      2.00000
    212      -4.7533      2.00000
    213      -4.7060      2.00000
    214      -4.6768      2.00000
    215      -4.6600      2.00000
    216      -4.6019      2.00000
    217      -4.5372      2.00000
    218      -3.6894      2.00000
    219      -3.4893      2.00000
    220      -3.3831      2.00000
    221      -3.2570      2.00000
    222      -3.2400      2.00000
    223      -3.1371      2.00000
    224      -3.1163      2.00000
    225      -3.0887      2.00000
    226      -3.0729      2.00000
    227      -3.0509      2.00000
    228      -3.0147      2.00000
    229      -2.9930      2.00000
    230      -2.9771      2.00000
    231      -2.9610      2.00000
    232      -2.9474      2.00000
    233      -2.9222      2.00000
    234      -2.8971      2.00000
    235      -2.8713      2.00000
    236      -2.8448      2.00000
    237      -2.8045      2.00000
    238      -2.7879      2.00000
    239      -2.7670      2.00000
    240      -2.7429      2.00000
    241      -2.7422      2.00000
    242      -2.7366      2.00000
    243      -2.7214      2.00000
    244      -2.7065      2.00000
    245      -2.6889      2.00000
    246      -2.6670      2.00000
    247      -2.6599      2.00000
    248      -2.6306      2.00000
    249      -2.6241      2.00000
    250      -2.5964      2.00000
    251      -2.5870      2.00000
    252      -2.5621      2.00000
    253      -2.5592      2.00000
    254      -2.5522      2.00000
    255      -2.5123      2.00000
    256      -2.4977      2.00000
    257      -2.4751      2.00000
    258      -2.4416      2.00000
    259      -2.4151      2.00000
    260      -2.4080      2.00000
    261      -2.3950      2.00000
    262      -2.3815      2.00000
    263      -2.3450      2.00000
    264      -2.3332      2.00000
    265      -2.3000      2.00000
    266      -2.2757      2.00000
    267      -2.2614      2.00000
    268      -2.2254      2.00000
    269      -2.2063      2.00000
    270      -2.1851      2.00000
    271      -2.1764      2.00000
    272      -2.1445      2.00000
    273      -2.1188      2.00000
    274      -2.0836      2.00000
    275      -2.0298      2.00000
    276      -1.9637      2.00000
    277      -1.7030      2.00000
    278      -1.6470      2.00000
    279      -1.2171      2.00000
    280      -1.1324      2.00000
    281      -1.0582      2.00000
    282      -1.0453      2.00000
    283      -1.0069      2.00000
    284      -0.9697      2.00000
    285      -0.9512      2.00000
    286      -0.8693      2.00000
    287      -0.8615      2.00000
    288      -0.8095      2.00000
    289      -0.8034      2.00000
    290      -0.7814      2.00000
    291      -0.7637      2.00000
    292      -0.7441      2.00000
    293      -0.7181      2.00000
    294      -0.7037      2.00000
    295      -0.6982      2.00000
    296      -0.6806      2.00000
    297      -0.6671      2.00000
    298      -0.6371      2.00000
    299      -0.6260      2.00000
    300      -0.6193      2.00000
    301      -0.6089      2.00000
    302      -0.5580      2.00000
    303      -0.5471      2.00000
    304      -0.5368      2.00000
    305      -0.5222      2.00000
    306      -0.4913      2.00000
    307      -0.4631      2.00000
    308      -0.4505      2.00000
    309      -0.4362      2.00000
    310      -0.4269      2.00000
    311      -0.3847      2.00000
    312      -0.3750      2.00000
    313      -0.3680      2.00000
    314      -0.3490      2.00000
    315      -0.3414      2.00000
    316      -0.3141      2.00000
    317      -0.3078      2.00000
    318      -0.2991      2.00000
    319      -0.2866      2.00000
    320      -0.2787      2.00000
    321      -0.2670      2.00000
    322      -0.2352      2.00000
    323      -0.2273      2.00000
    324      -0.2161      2.00000
    325      -0.2087      2.00000
    326      -0.1992      2.00000
    327      -0.1790      2.00000
    328      -0.1629      2.00000
    329      -0.1398      2.00000
    330      -0.1289      2.00000
    331      -0.1181      2.00000
    332      -0.1163      2.00000
    333      -0.0873      2.00000
    334      -0.0655      2.00000
    335      -0.0444      2.00000
    336      -0.0089      2.00000
    337       0.0047      2.00000
    338       0.0158      2.00000
    339       0.0457      2.00000
    340       0.0499      2.00000
    341       0.0699      2.00000
    342       0.0868      2.00000
    343       0.0970      2.00000
    344       0.1273      2.00000
    345       0.1538      2.00000
    346       0.1772      2.00000
    347       0.2013      2.00000
    348       0.2162      2.00000
    349       0.2209      2.00000
    350       0.2459      2.00000
    351       0.2554      2.00000
    352       0.2816      2.00000
    353       0.3054      2.00000
    354       0.3364      2.00000
    355       0.3488      2.00000
    356       0.3829      2.00000
    357       0.4097      2.00000
    358       0.4194      2.00000
    359       0.4498      2.00000
    360       0.4775      2.00000
    361       0.4949      2.00000
    362       0.5259      2.00000
    363       0.5494      2.00000
    364       0.5587      2.00000
    365       0.6463      2.00000
    366       0.6767      2.00000
    367       0.6896      2.00000
    368       0.7075      2.00000
    369       0.7222      2.00000
    370       0.8576      2.00000
    371       0.8715      2.00000
    372       0.8988      2.00000
    373       0.9353      2.00000
    374       0.9737      2.00000
    375       0.9894      2.00000
    376       1.0079      2.00000
    377       1.0448      2.00000
    378       1.0600      2.00000
    379       1.0709      2.00000
    380       1.0956      2.00000
    381       1.1110      2.00000
    382       1.1140      2.00000
    383       1.1676      2.00000
    384       1.1714      2.00000
    385       1.2067      2.00000
    386       1.2216      2.00000
    387       1.2259      2.00000
    388       1.2441      2.00000
    389       1.2481      2.00000
    390       1.2633      2.00000
    391       1.2744      2.00000
    392       1.2842      2.00000
    393       1.3056      2.00000
    394       1.3350      2.00000
    395       1.3415      2.00000
    396       1.3505      2.00000
    397       1.3710      2.00000
    398       1.3908      2.00000
    399       1.4047      2.00000
    400       1.4101      2.00000
    401       1.4175      2.00000
    402       1.4293      2.00000
    403       1.4368      2.00000
    404       1.4604      2.00000
    405       1.4758      2.00000
    406       1.4814      2.00000
    407       1.5030      2.00000
    408       1.5074      2.00000
    409       1.5247      2.00000
    410       1.5418      2.00000
    411       1.5562      2.00000
    412       1.5709      2.00000
    413       1.5991      2.00000
    414       1.6052      2.00000
    415       1.6154      2.00000
    416       1.6189      2.00000
    417       1.6487      2.00000
    418       1.6571      2.00000
    419       1.6912      2.00000
    420       1.7067      2.00000
    421       1.7169      2.00000
    422       1.7351      2.00000
    423       1.7636      2.00000
    424       1.7799      2.00000
    425       1.8004      2.00000
    426       1.8124      2.00000
    427       1.8367      2.00000
    428       1.8778      2.00000
    429       1.9327      2.00000
    430       1.9651      2.00000
    431       1.9925      2.00000
    432       2.0414      2.00000
    433       7.1919      0.00000
    434       7.9496      0.00000
    435       7.9678      0.00000
    436       8.0732      0.00000
    437       8.0958      0.00000
    438       8.1415      0.00000
    439       8.2881      0.00000
    440       8.3161      0.00000
    441       8.3908      0.00000
    442       8.4680      0.00000
    443       8.4904      0.00000
    444       8.5140      0.00000
    445       8.5538      0.00000
    446       8.5840      0.00000
    447       8.6002      0.00000
    448       8.6161      0.00000
    449       8.6557      0.00000
    450       8.6770      0.00000
    451       8.6877      0.00000
    452       8.7240      0.00000
    453       8.7459      0.00000
    454       8.8018      0.00000
    455       8.8217      0.00000
    456       8.8369      0.00000
    457       8.8592      0.00000
    458       8.8784      0.00000
    459       8.8985      0.00000
    460       8.9394      0.00000
    461       8.9626      0.00000
    462       8.9776      0.00000
    463       9.0030      0.00000
    464       9.0090      0.00000
    465       9.0197      0.00000
    466       9.0471      0.00000
    467       9.0541      0.00000
    468       9.0923      0.00000
    469       9.1004      0.00000
    470       9.1170      0.00000
    471       9.1392      0.00000
    472       9.1604      0.00000
    473       9.1844      0.00000
    474       9.1957      0.00000
    475       9.2146      0.00000
    476       9.2215      0.00000
    477       9.2275      0.00000
    478       9.2407      0.00000
    479       9.2488      0.00000
    480       9.2692      0.00000
    481       9.2802      0.00000
    482       9.2963      0.00000
    483       9.3265      0.00000
    484       9.3405      0.00000
    485       9.3546      0.00000
    486       9.3621      0.00000
    487       9.3656      0.00000
    488       9.3885      0.00000
    489       9.3970      0.00000
    490       9.4180      0.00000
    491       9.4185      0.00000
    492       9.4318      0.00000
    493       9.4710      0.00000
    494       9.4731      0.00000
    495       9.4991      0.00000
    496       9.5156      0.00000
    497       9.5337      0.00000
    498       9.5444      0.00000
    499       9.5632      0.00000
    500       9.5683      0.00000
    501       9.5782      0.00000
    502       9.5827      0.00000
    503       9.6023      0.00000
    504       9.6153      0.00000
    505       9.6265      0.00000
    506       9.6405      0.00000
    507       9.6589      0.00000
    508       9.6722      0.00000
    509       9.6930      0.00000
    510       9.7016      0.00000
    511       9.7054      0.00000
    512       9.7140      0.00000
    513       9.7261      0.00000
    514       9.7555      0.00000
    515       9.7616      0.00000
    516       9.7864      0.00000
    517       9.8009      0.00000
    518       9.8089      0.00000
    519       9.8291      0.00000
    520       9.8423      0.00000
    521       9.8607      0.00000
    522       9.8748      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16937.31663-16775.66381-15841.30339    33.85989   -12.43994   -53.15004
  Hartree  5567.05627  5643.05510  6093.39375    16.11956     3.32470   -23.72636
  E(xc)   -4053.82472 -4053.19028 -4048.90541     0.17083    -0.23856    -0.12446
  Local   -1908.23650 -2125.38224 -3451.55905   -42.30200    -1.84452    69.97750
  n-local -2183.62176 -2182.99729 -2199.83385     1.19040     1.00597    -0.47666
  augment  1164.25109  1162.95267  1165.23483    -0.67126     0.55512     0.52551
  Kinetic 15138.98187 15115.93948 15069.99502   -12.88307     8.77683     6.67022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80690   -51.38290   -49.07461    -4.51564    -0.86040    -0.30429
  in kB     -47.72695   -50.24595   -47.98874    -4.41572    -0.84136    -0.29755
  external pressure =      -48.65 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.953E+02 0.369E+01 0.985E+02   -.113E+03 0.589E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   -.860E-04 0.313E-04 0.318E-03
   0.986E+02 0.321E-01 0.104E+03   -.119E+03 0.745E+01 -.130E+03   0.205E+02 -.748E+01 0.264E+02   0.297E-03 0.218E-03 0.946E-04
   0.105E+03 0.558E+01 0.890E+02   -.123E+03 0.452E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.206E-03 0.113E-03 -.801E-03
   -.888E+02 0.357E+01 -.958E+02   0.105E+03 -.150E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.296E-03 -.114E-03 0.720E-04
   -.109E+03 0.111E+01 -.104E+03   0.128E+03 -.103E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.255E-03 -.163E-03 -.878E-03
   -.890E+02 -.172E+01 -.102E+03   0.106E+03 -.881E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.130E-03 0.117E-04 0.415E-03
   -.501E+02 0.789E+02 0.984E+02   0.510E+02 -.988E+02 -.125E+03   -.855E+00 0.199E+02 0.266E+02   -.675E-04 -.360E-04 0.290E-03
   -.575E+02 0.786E+02 0.103E+03   0.617E+02 -.994E+02 -.130E+03   -.423E+01 0.208E+02 0.269E+02   -.829E-04 0.152E-03 0.186E-03
   -.594E+02 0.896E+02 0.848E+02   0.597E+02 -.110E+03 -.110E+03   -.310E+00 0.203E+02 0.250E+02   -.556E-03 0.371E-03 -.924E-03
   0.414E+02 -.728E+02 -.935E+02   -.399E+02 0.924E+02 0.120E+03   -.147E+01 -.196E+02 -.264E+02   -.586E-03 0.288E-04 0.492E-04
   0.665E+02 -.856E+02 -.104E+03   -.689E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   0.490E-05 0.437E-04 -.730E-03
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.949E+02 0.130E+03   -.591E+00 -.197E+02 -.274E+02   -.253E-03 -.183E-04 0.400E-03
   -.419E+02 -.821E+02 0.993E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.999E+01 0.269E+02   0.508E-04 -.135E-03 0.252E-03
   -.381E+02 -.831E+02 0.100E+03   0.552E+02 0.926E+02 -.128E+03   -.171E+02 -.953E+01 0.276E+02   0.380E-04 -.791E-03 -.770E-05
   -.443E+02 -.906E+02 0.101E+03   0.614E+02 0.998E+02 -.127E+03   -.171E+02 -.927E+01 0.260E+02   -.302E-03 -.120E-02 -.932E-03
   0.391E+02 0.704E+02 -.106E+03   -.560E+02 -.781E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.131E-03 -.369E-03 0.296E-03
   0.523E+02 0.736E+02 -.995E+02   -.700E+02 -.821E+02 0.127E+03   0.176E+02 0.853E+01 -.278E+02   -.206E-04 0.142E-03 -.584E-03
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.131E+03   0.173E+02 0.895E+01 -.278E+02   0.619E-04 0.173E-03 0.526E-03
   -.912E+02 -.495E+01 0.100E+03   0.109E+03 -.419E+01 -.128E+03   -.173E+02 0.913E+01 0.273E+02   -.267E-03 -.238E-03 -.482E-03
   -.978E+02 -.163E+01 0.101E+03   0.114E+03 -.823E+01 -.130E+03   -.163E+02 0.986E+01 0.287E+02   0.306E-03 0.254E-03 0.613E-03
   -.923E+02 -.125E+01 0.101E+03   0.109E+03 -.838E+01 -.127E+03   -.170E+02 0.963E+01 0.264E+02   0.699E-05 -.170E-03 0.287E-03
   0.853E+02 -.363E-01 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.405E-04 -.116E-03 -.249E-03
   0.865E+02 -.395E+01 -.878E+02   -.101E+03 0.151E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   0.105E-03 -.179E-03 0.641E-03
   0.849E+02 0.497E+01 -.104E+03   -.101E+03 0.510E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.181E-03 -.273E-03 0.232E-04
   0.522E+02 -.787E+02 0.100E+03   -.524E+02 0.988E+02 -.127E+03   0.273E+00 -.201E+02 0.272E+02   0.833E-04 -.895E-04 -.359E-03
   0.587E+02 -.776E+02 0.102E+03   -.583E+02 0.970E+02 -.130E+03   -.426E+00 -.195E+02 0.283E+02   -.326E-03 0.124E-03 0.301E-03
   0.500E+02 -.790E+02 0.101E+03   -.500E+02 0.985E+02 -.128E+03   -.823E-02 -.196E+02 0.266E+02   -.662E-04 0.821E-05 0.336E-03
   -.442E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.152E-03 0.846E-05 -.233E-03
   -.448E+02 0.803E+02 -.827E+02   0.414E+02 -.995E+02 0.108E+03   0.336E+01 0.192E+02 -.258E+02   -.175E-03 -.146E-03 0.428E-03
   -.483E+02 0.756E+02 -.103E+03   0.475E+02 -.954E+02 0.131E+03   0.753E+00 0.198E+02 -.282E+02   -.758E-04 0.230E-03 0.239E-04
   0.416E+02 0.838E+02 0.101E+03   -.584E+02 -.956E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   -.112E-03 -.960E-04 -.310E-03
   0.503E+02 0.701E+02 0.104E+03   -.667E+02 -.814E+02 -.129E+03   0.164E+02 0.112E+02 0.256E+02   0.245E-04 -.298E-02 0.104E-02
   0.455E+02 0.810E+02 0.971E+02   -.627E+02 -.911E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.263E-04 -.138E-03 0.341E-03
   -.441E+02 -.758E+02 -.102E+03   0.617E+02 0.849E+02 0.129E+03   -.176E+02 -.911E+01 -.270E+02   -.554E-04 0.933E-04 -.299E-03
   -.499E+02 -.712E+02 -.987E+02   0.678E+02 0.801E+02 0.124E+03   -.178E+02 -.894E+01 -.253E+02   0.118E-03 -.111E-02 0.246E-03
   -.416E+02 -.816E+02 -.101E+03   0.592E+02 0.918E+02 0.129E+03   -.176E+02 -.102E+02 -.279E+02   -.207E-03 0.491E-03 -.244E-03
   -.653E+02 -.238E+02 -.336E+01   0.911E+02 0.429E+02 0.370E+01   -.257E+02 -.191E+02 -.334E+00   -.129E-03 0.428E-04 0.133E-03
   -.749E+02 -.246E+02 -.422E+01   0.101E+03 0.440E+02 0.548E+01   -.259E+02 -.194E+02 -.125E+01   0.112E-03 -.266E-03 0.701E-03
   -.655E+02 -.246E+02 -.162E+01   0.915E+02 0.434E+02 0.206E+01   -.260E+02 -.188E+02 -.437E+00   -.138E-06 0.298E-03 -.444E-03
   0.626E+02 0.251E+02 0.263E+01   -.885E+02 -.439E+02 -.298E+01   0.259E+02 0.189E+02 0.349E+00   -.413E-04 0.887E-04 -.239E-03
   0.753E+02 0.225E+02 0.434E+01   -.994E+02 -.436E+02 -.487E+01   0.241E+02 0.211E+02 0.529E+00   0.316E-03 -.471E-03 -.397E-03
   0.639E+02 0.231E+02 0.930E-01   -.896E+02 -.423E+02 -.415E-01   0.257E+02 0.191E+02 -.525E-01   -.185E-03 0.110E-03 0.522E-03
   0.523E+02 -.411E+02 -.337E+01   -.818E+02 0.538E+02 0.349E+01   0.295E+02 -.127E+02 -.120E+00   0.471E-04 -.147E-03 0.433E-04
   0.536E+02 -.330E+02 -.265E+01   -.831E+02 0.464E+02 0.246E+01   0.294E+02 -.135E+02 0.197E+00   -.213E-03 -.255E-03 0.523E-03
   0.511E+02 -.472E+02 0.139E+01   -.804E+02 0.602E+02 -.878E+00   0.293E+02 -.131E+02 -.516E+00   -.247E-03 -.404E-03 -.718E-03
   -.520E+02 0.475E+02 0.190E+01   0.812E+02 -.602E+02 -.244E+01   -.291E+02 0.127E+02 0.535E+00   -.124E-03 -.199E-03 -.230E-03
   -.592E+02 0.168E+02 0.644E+01   0.900E+02 -.270E+02 -.691E+01   -.308E+02 0.102E+02 0.482E+00   -.582E-03 -.149E-02 0.428E-04
   -.525E+02 0.428E+02 0.181E+00   0.819E+02 -.556E+02 -.288E+00   -.295E+02 0.127E+02 0.111E+00   0.277E-04 -.121E-04 0.664E-03
   0.111E+02 0.663E+02 0.146E+01   -.731E+01 -.982E+02 -.172E+01   -.375E+01 0.318E+02 0.257E+00   -.581E-04 0.452E-05 0.700E-04
   0.246E+01 0.680E+02 0.731E+01   0.238E+01 -.997E+02 -.766E+01   -.483E+01 0.317E+02 0.333E+00   0.775E-03 0.165E-03 0.102E-03
   0.100E+02 0.699E+02 0.300E+01   -.638E+01 -.102E+03 -.308E+01   -.365E+01 0.318E+02 0.697E-01   0.233E-03 -.168E-03 -.595E-03
   -.862E+01 -.705E+02 -.825E+01   0.512E+01 0.103E+03 0.904E+01   0.350E+01 -.321E+02 -.792E+00   -.323E-04 -.855E-04 -.253E-03
   0.698E+01 -.619E+02 -.100E+01   -.137E+02 0.934E+02 0.104E+01   0.669E+01 -.315E+02 -.335E-01   0.528E-03 0.210E-03 -.220E-03
   -.105E+02 -.662E+02 -.362E+01   0.673E+01 0.981E+02 0.408E+01   0.378E+01 -.319E+02 -.450E+00   -.233E-04 0.517E-04 0.694E-03
   -.859E+02 0.129E+02 0.262E+01   0.114E+03 0.189E+01 -.357E+01   -.285E+02 -.148E+02 0.947E+00   -.714E-05 0.321E-04 0.665E-04
   -.823E+02 0.349E+01 0.255E+02   0.110E+03 0.121E+02 -.293E+02   -.279E+02 -.156E+02 0.378E+01   -.709E-04 -.142E-03 0.411E-03
   -.874E+02 0.151E+02 0.115E+01   0.116E+03 -.155E+00 -.170E+01   -.285E+02 -.150E+02 0.560E+00   -.806E-04 -.119E-03 -.281E-03
   0.850E+02 -.139E+02 -.207E+01   -.114E+03 -.866E+00 0.168E+01   0.286E+02 0.148E+02 0.394E+00   -.868E-04 -.168E-03 -.645E-04
   0.637E+02 0.837E+01 -.142E+02   -.899E+02 -.250E+02 0.160E+02   0.262E+02 0.166E+02 -.183E+01   0.156E-03 -.518E-03 -.571E-03
   0.853E+02 -.129E+02 0.132E+01   -.114E+03 -.195E+01 -.163E+01   0.284E+02 0.148E+02 0.321E+00   -.111E-04 -.610E-04 0.682E-03
   0.324E+02 -.805E+02 0.363E+01   -.594E+02 0.977E+02 -.469E+01   0.270E+02 -.172E+02 0.106E+01   -.106E-03 0.108E-05 0.692E-04
   0.355E+02 -.737E+02 0.104E+02   -.628E+02 0.906E+02 -.133E+02   0.273E+02 -.169E+02 0.296E+01   0.322E-04 0.558E-04 0.432E-03
   0.323E+02 -.854E+02 0.351E+01   -.595E+02 0.103E+03 -.430E+01   0.272E+02 -.175E+02 0.802E+00   0.178E-04 -.777E-04 -.361E-04
   -.339E+02 0.837E+02 -.135E+01   0.611E+02 -.101E+03 0.823E+00   -.272E+02 0.176E+02 0.535E+00   -.959E-04 -.331E-04 0.111E-03
   -.521E+02 0.552E+02 -.211E+01   0.800E+02 -.689E+02 0.324E+01   -.279E+02 0.137E+02 -.114E+01   0.359E-03 0.163E-03 -.805E-03
   -.316E+02 0.804E+02 -.134E+01   0.587E+02 -.977E+02 0.133E+01   -.270E+02 0.172E+02 0.114E-01   -.670E-04 -.384E-04 0.600E-03
   0.551E+02 0.675E+02 -.323E+01   -.566E+02 -.996E+02 0.302E+01   0.143E+01 0.321E+02 0.221E+00   0.736E-04 -.937E-05 0.133E-03
   0.681E+02 0.718E+02 -.511E+01   -.710E+02 -.104E+03 0.545E+01   0.285E+01 0.323E+02 -.325E+00   -.570E-03 -.282E-03 0.932E-03
   0.558E+02 0.650E+02 -.299E+01   -.573E+02 -.971E+02 0.363E+01   0.151E+01 0.321E+02 -.615E+00   -.413E-04 0.144E-04 0.762E-04
   -.524E+02 -.668E+02 0.999E+01   0.538E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.216E+01   -.102E-03 -.222E-04 -.156E-03
   -.430E+02 -.629E+02 0.156E+02   0.429E+02 0.942E+02 -.179E+02   0.116E+00 -.314E+02 0.229E+01   -.164E-03 -.555E-03 -.141E-02
   -.546E+02 -.684E+02 0.502E+01   0.560E+02 0.100E+03 -.590E+01   -.139E+01 -.321E+02 0.887E+00   0.127E-03 -.167E-04 0.443E-03
   -.119E+00 0.236E+00 0.292E+02   0.241E+00 0.128E+00 -.621E+02   -.122E+00 -.365E+00 0.329E+02   0.514E-05 -.724E-04 -.261E-03
   -.142E+02 -.333E+02 0.160E+02   0.228E+02 0.526E+02 -.408E+02   -.852E+01 -.193E+02 0.248E+02   0.106E-02 0.199E-02 -.350E-02
   0.199E+01 0.318E+01 0.458E+02   -.209E+01 -.304E+01 -.788E+02   0.101E+00 -.139E+00 0.330E+02   0.644E-04 0.357E-04 0.620E-03
   0.226E+00 -.965E+00 0.269E+02   0.266E+00 0.223E+01 -.596E+02   -.497E+00 -.127E+01 0.327E+02   -.443E-04 -.162E-03 0.438E-03
   0.303E+02 0.649E+02 -.683E+01   -.441E+02 -.102E+03 -.267E+01   0.139E+02 0.376E+02 0.940E+01   0.202E-02 0.414E-02 -.110E-02
   0.166E+00 0.361E+00 0.325E+02   -.210E+00 -.192E+00 -.654E+02   0.432E-01 -.168E+00 0.329E+02   -.198E-05 -.489E-04 0.282E-03
   0.106E+03 0.450E+02 0.161E+00   -.104E+03 -.458E+02 -.119E+00   -.191E+01 0.825E+00 -.398E-01   0.478E-04 -.102E-03 0.426E-04
   0.979E+02 0.341E+02 -.350E+01   -.959E+02 -.347E+02 0.311E+01   -.208E+01 0.579E+00 0.374E+00   -.190E-03 -.484E-03 0.819E-03
   0.111E+03 0.473E+02 0.149E+02   -.109E+03 -.481E+02 -.141E+02   -.183E+01 0.789E+00 -.738E+00   0.192E-03 0.711E-04 -.627E-03
   -.107E+03 -.474E+02 -.303E+01   0.105E+03 0.481E+02 0.262E+01   0.197E+01 -.780E+00 0.408E+00   0.547E-04 -.886E-04 -.603E-04
   -.108E+03 -.592E+02 -.762E+00   0.105E+03 0.583E+02 0.106E+01   0.263E+01 0.883E+00 -.312E+00   -.792E-03 -.111E-02 -.433E-03
   -.108E+03 -.475E+02 0.119E+02   0.106E+03 0.483E+02 -.114E+02   0.199E+01 -.778E+00 -.514E+00   0.155E-03 -.152E-03 0.714E-03
   -.959E+02 0.699E+02 0.174E+01   0.956E+02 -.678E+02 -.170E+01   0.332E+00 -.211E+01 -.370E-01   0.389E-04 0.660E-04 0.979E-04
   -.909E+02 0.588E+02 -.698E+01   0.906E+02 -.571E+02 0.589E+01   0.237E+00 -.177E+01 0.107E+01   0.235E-04 0.374E-03 0.126E-03
   -.971E+02 0.770E+02 0.207E+02   0.970E+02 -.749E+02 -.199E+02   0.103E+00 -.205E+01 -.745E+00   -.554E-04 0.876E-04 -.499E-03
   0.890E+02 -.737E+02 -.157E+01   -.888E+02 0.715E+02 0.130E+01   -.227E+00 0.213E+01 0.268E+00   -.173E-03 -.202E-04 -.166E-03
   0.117E+03 -.487E+02 -.227E+00   -.114E+03 0.467E+02 0.463E+00   -.288E+01 0.201E+01 -.234E+00   0.347E-03 0.446E-03 -.878E-03
   0.954E+02 -.696E+02 0.854E+01   -.951E+02 0.675E+02 -.804E+01   -.321E+00 0.211E+01 -.495E+00   -.760E-04 0.442E-04 0.925E-03
   -.109E+02 -.118E+03 0.282E+01   0.927E+01 0.117E+03 -.273E+01   0.162E+01 0.134E+01 -.910E-01   -.816E-04 -.236E-04 0.131E-03
   0.460E+01 -.107E+03 -.701E+01   -.566E+01 0.105E+03 0.621E+01   0.102E+01 0.147E+01 0.790E+00   0.163E-03 -.617E-04 0.104E-04
   -.832E+01 -.119E+03 0.240E+02   0.668E+01 0.118E+03 -.232E+02   0.164E+01 0.118E+01 -.790E+00   -.130E-03 -.760E-04 -.683E-03
   0.149E+02 0.112E+03 -.745E+01   -.131E+02 -.111E+03 0.695E+01   -.173E+01 -.129E+01 0.501E+00   -.644E-04 -.422E-04 -.759E-04
   -.368E+02 0.118E+03 0.345E+00   0.359E+02 -.114E+03 -.337E+00   0.821E+00 -.332E+01 -.397E-02   0.590E-03 0.280E-03 -.559E-03
   0.119E+02 0.118E+03 0.856E+01   -.102E+02 -.116E+03 -.807E+01   -.164E+01 -.132E+01 -.484E+00   -.204E-04 0.689E-05 0.101E-02
   0.207E+01 0.688E+01 -.641E+02   -.177E+01 -.686E+01 0.636E+02   -.303E+00 -.269E-01 0.466E+00   -.440E-04 -.270E-03 0.305E-03
   -.133E+02 0.166E+01 -.367E+02   0.130E+02 -.172E+01 0.374E+02   0.354E+00 0.416E-01 -.781E+00   0.264E-03 -.165E-03 -.242E-02
   0.183E+01 0.874E+00 -.508E+02   -.177E+01 -.861E+00 0.511E+02   -.597E-01 -.175E-01 -.370E+00   -.308E-04 -.778E-04 0.799E-03
   0.318E+01 0.153E+02 0.385E+02   -.308E+01 -.150E+02 -.393E+02   -.110E+00 -.344E+00 0.755E+00   0.295E-04 0.691E-04 -.886E-04
   0.294E+01 -.848E+01 0.658E+02   -.322E+01 0.848E+01 -.649E+02   0.275E+00 -.393E-02 -.901E+00   -.953E-04 -.156E-03 -.186E-02
   -.607E+00 -.528E+00 0.531E+02   0.616E+00 0.525E+00 -.530E+02   -.103E-01 0.449E-02 -.839E-01   0.117E-04 0.610E-04 0.773E-03
   0.477E+01 0.103E+01 -.629E+02   -.463E+01 -.103E+01 0.627E+02   -.140E+00 0.990E-03 0.217E+00   -.681E-05 -.418E-04 -.403E-03
   0.886E+01 -.196E+02 -.551E+02   -.917E+01 0.193E+02 0.544E+02   0.304E+00 0.274E+00 0.633E+00   0.269E-04 -.235E-03 0.113E-02
   0.275E+01 -.208E+00 -.405E+02   -.270E+01 0.208E+00 0.414E+02   -.501E-01 -.819E-02 -.902E+00   -.103E-03 0.907E-04 0.581E-03
   -.622E+01 0.326E+01 0.426E+02   0.617E+01 -.324E+01 -.431E+02   0.482E-01 -.186E-01 0.455E+00   -.474E-04 -.628E-04 -.329E-03
   -.153E+02 0.257E+02 0.389E+02   0.152E+02 -.255E+02 -.398E+02   0.413E-01 -.179E+00 0.929E+00   0.254E-03 -.433E-03 0.133E-02
   -.375E+01 -.146E+01 0.670E+02   0.364E+01 0.148E+01 -.664E+02   0.104E+00 -.193E-01 -.610E+00   0.117E-03 -.149E-03 0.419E-03
   0.102E+02 0.411E+02 0.253E+00   -.113E+02 -.403E+02 -.107E+00   0.101E+01 -.750E+00 -.149E+00   0.863E-05 0.524E-04 0.351E-04
   0.843E+01 0.333E+02 0.999E+01   -.957E+01 -.327E+02 -.994E+01   0.115E+01 -.596E+00 -.613E-01   -.488E-03 0.123E-03 0.763E-03
   0.850E+01 0.440E+02 -.949E+00   -.949E+01 -.432E+02 0.141E+01   0.999E+00 -.852E+00 -.459E+00   -.240E-03 0.292E-03 -.560E-03
   -.672E+01 -.431E+02 -.386E-01   0.771E+01 0.423E+02 -.858E-01   -.995E+00 0.835E+00 0.122E+00   0.647E-04 0.163E-03 -.965E-04
   -.201E+02 -.346E+02 -.303E+01   0.219E+02 0.335E+02 0.294E+01   -.179E+01 0.106E+01 0.947E-01   -.739E-03 0.996E-04 -.330E-03
   -.979E+01 -.412E+02 0.128E+01   0.108E+02 0.404E+02 -.894E+00   -.102E+01 0.772E+00 -.392E+00   0.225E-04 0.723E-04 0.381E-03
   -.410E+02 -.130E+02 0.377E+00   0.408E+02 0.117E+02 -.233E+00   0.171E+00 0.129E+01 -.144E+00   -.445E-05 0.376E-04 -.576E-04
   -.410E+02 -.128E+02 0.572E+01   0.408E+02 0.116E+02 -.608E+01   0.143E+00 0.121E+01 0.366E+00   0.327E-03 0.713E-04 0.442E-03
   -.433E+02 -.138E+02 -.116E+01   0.429E+02 0.126E+02 0.183E+01   0.339E+00 0.119E+01 -.664E+00   0.956E-04 -.129E-03 -.671E-03
   0.409E+02 0.144E+02 0.170E+01   -.407E+02 -.131E+02 -.170E+01   -.262E+00 -.125E+01 0.617E-02   0.490E-04 0.975E-04 -.137E-03
   0.492E+02 0.174E+01 0.327E+00   -.491E+02 0.396E+00 -.225E+00   -.801E-01 -.214E+01 -.102E+00   0.379E-03 -.269E-03 -.607E-04
   0.412E+02 0.122E+02 0.715E+00   -.411E+02 -.110E+02 -.390E+00   -.161E+00 -.129E+01 -.330E+00   -.415E-04 -.110E-04 0.483E-03
   0.316E+02 -.281E+02 -.140E+01   -.304E+02 0.286E+02 0.155E+01   -.114E+01 -.506E+00 -.159E+00   0.900E-04 0.312E-04 -.925E-05
   0.309E+02 -.247E+02 -.393E+01   -.302E+02 0.250E+02 0.339E+01   -.651E+00 -.289E+00 0.543E+00   0.270E-03 0.344E-03 0.250E-03
   0.322E+02 -.337E+02 0.196E+01   -.309E+02 0.341E+02 -.133E+01   -.123E+01 -.401E+00 -.628E+00   0.108E-03 0.123E-03 -.282E-03
   -.301E+02 0.282E+02 0.111E+00   0.289E+02 -.288E+02 -.219E+00   0.127E+01 0.601E+00 0.104E+00   0.148E-03 0.901E-04 -.401E-04
   -.196E+02 0.132E+02 0.931E+01   0.190E+02 -.143E+02 -.815E+01   0.598E+00 0.107E+01 -.115E+01   0.401E-03 0.847E-03 -.226E-03
   -.319E+02 0.288E+02 0.718E+00   0.307E+02 -.293E+02 -.264E+00   0.120E+01 0.481E+00 -.456E+00   0.648E-04 0.172E-04 0.340E-03
   0.117E+01 0.197E+01 -.752E+02   -.131E+01 -.226E+01 0.831E+02   0.125E+00 0.276E+00 -.784E+01   0.984E-05 -.948E-06 0.623E-04
   -.522E+01 -.158E+02 -.719E+02   0.634E+01 0.190E+02 0.793E+02   -.112E+01 -.311E+01 -.738E+01   0.784E-04 0.122E-03 -.535E-03
   -.125E+00 0.231E+00 -.754E+02   0.137E+00 -.264E+00 0.832E+02   -.125E-01 0.314E-01 -.784E+01   0.220E-05 -.719E-05 0.109E-03
   0.248E+00 0.761E+00 -.753E+02   -.284E+00 -.842E+00 0.831E+02   0.330E-01 0.787E-01 -.785E+01   0.388E-05 -.132E-04 -.343E-04
   -.100E+02 -.242E+02 0.487E+02   0.119E+02 0.293E+02 -.539E+02   -.180E+01 -.488E+01 0.524E+01   0.184E-04 -.771E-04 0.252E-03
   0.658E-01 0.843E+00 -.742E+02   -.606E-01 -.925E+00 0.821E+02   -.907E-02 0.758E-01 -.784E+01   0.485E-05 -.710E-05 -.150E-04
   0.141E+02 0.287E+02 -.601E+02   -.160E+02 -.330E+02 0.662E+02   0.201E+01 0.455E+01 -.604E+01   -.284E-04 -.128E-03 0.247E-03
 -----------------------------------------------------------------------------------------------
   -.212E+01 -.127E+02 -.124E+03   -.391E-12 0.298E-12 0.384E-12   0.212E+01 0.127E+02 0.124E+03   0.254E-02 -.450E-02 -.191E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84570      0.70605      0.42761        -0.000182     -0.000840      0.004547
      2.69621      0.61648      7.40516         0.018039      0.004751     -0.011079
      2.84532      0.68785     14.24452         0.006035     -0.001479      0.005005
      1.89673      7.54561      6.38622         0.003903     -0.004955     -0.007002
      2.04742      7.56964     13.26883         0.018290     -0.003871     -0.005657
      1.89304      7.55936     20.20778         0.006188     -0.001972      0.003867
      7.57144      2.12707      0.44095        -0.001350      0.001418      0.005230
      7.69441      2.08615      7.41630        -0.009928      0.005580     -0.008618
      7.49871      2.12356     14.27130        -0.016622      0.006609      0.004604
     -2.65916      6.12993      6.35705        -0.013648     -0.000612     -0.000389
     -2.85498      6.22554     13.24203        -0.009730     -0.002167     -0.009669
     -2.71204      6.14273     20.19490        -0.005307      0.002511      0.002453
      3.95391      5.46871      0.42211        -0.002890     -0.005332      0.002492
      3.95335      5.40201      7.32979        -0.010603     -0.033810     -0.005320
      3.93517      5.38636     14.22324        -0.004417     -0.029054     -0.014749
      0.84186      2.93641      6.42884        -0.003485     -0.006563     -0.002932
      0.77600      2.71921     13.33848        -0.002383      0.016917      0.009533
      0.83865      2.89239     20.22144        -0.001777      0.004040      0.009115
      1.94095      7.62566      3.89011        -0.009657     -0.006875     -0.004407
      1.92722      7.55060     10.77729         0.028362      0.004356     -0.002675
      1.92818      7.59287     17.70629        -0.004902     -0.001825      0.003188
      2.93126      0.74166      2.93005        -0.000892     -0.002969      0.003969
      3.00756      0.74073      9.88763         0.014256     -0.013079     -0.006624
      2.89772      0.69833     16.74653         0.004612     -0.009887      0.007302
     -2.71461      6.16431      3.85857         0.003842     -0.005410      0.000067
     -2.72109      6.16751     10.75392        -0.021624      0.010235     -0.009396
     -2.73719      6.15114     17.69206         0.000792     -0.001274      0.001875
      7.47027      2.16999      2.94052        -0.002518     -0.002396      0.004773
      7.34953      2.20254      9.88702        -0.009582     -0.007370     -0.006518
      7.45902      2.15908     16.76948        -0.001228     -0.001005      0.008587
      0.83680      2.74412      3.92579        -0.005600     -0.003964     -0.000640
      0.75200      2.49217     10.88994        -0.007471     -0.078980      0.016246
      0.82038      2.81136     17.72268        -0.000491     -0.002562      0.009151
      3.97020      5.43137      2.92433        -0.001315      0.004259      0.001962
      3.96531      5.44082      9.84021         0.003335     -0.018861     -0.002980
      3.95455      5.43408     16.73184        -0.001562      0.017792     -0.008827
     -0.82875      4.04040      1.69375        -0.002518      0.000440      0.004652
     -0.83599      4.03900      8.69020        -0.000723     -0.008722      0.008914
     -0.85311      4.02176     15.50471        -0.014065     -0.000750      0.003228
      5.64190      4.26979      5.10459        -0.007034     -0.003485     -0.003178
      5.65674      4.22077     12.00517         0.004268     -0.011058     -0.003347
      5.62658      4.25467     18.94189        -0.003736      0.001594     -0.000482
      1.72312      5.54605      1.68204        -0.002880     -0.003269      0.001432
      1.72235      5.56953      8.59635        -0.000783     -0.002990      0.003849
      1.71108      5.52085     15.48858         0.003822     -0.012126     -0.007676
      3.07103      2.74984      5.15413        -0.002765     -0.005999     -0.003288
      3.03404      2.67269     12.06254        -0.005647     -0.041737      0.009914
      3.06948      2.75623     18.94573        -0.000833     -0.002087      0.005121
     -0.84741      7.01244      1.65949        -0.000235     -0.002098      0.000247
     -0.83782      7.00303      8.58569         0.020066     -0.000008     -0.014272
     -0.86801      6.97884     15.46888         0.006973      0.000607     -0.004221
      5.67487      1.31290      5.17476        -0.001646     -0.002465     -0.000926
      5.65516      1.25266     12.06238         0.013049     -0.002022      0.004993
      5.64472      1.28854     18.96217         0.000390     -0.001938      0.005831
      5.04096      1.05087      1.62025        -0.000842     -0.001439      0.001672
      4.98995      1.06369      8.42030         0.011200      0.003493     -0.004715
      5.02538      1.01846     15.44954         0.006827     -0.001795      0.007529
     -0.23928      7.27956      5.11416        -0.002290     -0.003699      0.005611
     -0.15346      7.18888     12.11962         0.019286     -0.003629     -0.006095
     -0.24378      7.24969     18.92816         0.000923     -0.002044      0.007941
      6.16325      3.85249      1.62509        -0.002113     -0.000968      0.003757
      6.16729      3.84517      8.45409        -0.003721      0.001110      0.000860
      6.13835      3.85508     15.46546        -0.010834      0.004376      0.015612
     -1.34746      4.43157      5.08218        -0.005337     -0.002501      0.009281
     -1.37400      4.53568     12.09276        -0.002028      0.011356     -0.017792
     -1.36610      4.44386     18.93144        -0.002980      0.000227      0.003908
      3.16387      3.42207      1.65926         0.000083     -0.001492      0.006776
      3.10699      3.41138      8.62587        -0.016337     -0.014239      0.013912
      3.14397      3.39079     15.50714         0.002049     -0.008665      0.021693
      1.62680      4.86993      5.05315        -0.004240     -0.006125      0.000668
      1.52790      4.70535     11.96166         0.002280     -0.035834     -0.045623
      1.62763      4.87844     18.90961         0.001271     -0.000999      0.000268
      0.01401      0.01456      1.90530        -0.000888     -0.001073      0.005518
      4.71500      8.16501      8.90053         0.006779      0.020453     -0.102125
      4.76806      8.27602     15.73031        -0.000148      0.000320      0.016714
      0.01210     -0.00222      5.37440        -0.004775     -0.005887      0.007110
      9.57746      0.06419     12.08484         0.039862      0.083797     -0.091995
      0.00631      0.01068     19.16715        -0.000287      0.000537      0.004870
      1.20504      2.08611      1.67166        -0.000113     -0.001818      0.002725
      1.12190      1.99589      8.57396         0.005378     -0.000574     -0.018562
      1.19951      2.05669     15.56731         0.002639     -0.008003      0.011067
      3.58097      6.21056      5.09172        -0.004062     -0.006247      0.001114
      3.50466      6.02921     12.04669         0.008251      0.002095     -0.013059
      3.58459      6.20912     18.95368         0.000674     -0.001373     -0.000495
      7.17249      0.01631      1.65931        -0.000918     -0.001184      0.000855
      7.10990      0.01761      8.52651         0.001137     -0.007812     -0.013651
      7.16582      0.00397     15.52814         0.003822     -0.000384      0.004700
      2.39321      0.01658      5.08954        -0.003863     -0.004502      0.002519
      2.64494     -0.01043     12.03995         0.005203     -0.001698      0.000740
      2.40043      0.00594     18.95946         0.000623     -0.002041      0.003718
     -3.57023      6.21449      1.64778        -0.001325     -0.001388      0.001418
     -3.49962      6.19358      8.48477        -0.037570     -0.006781     -0.006090
      5.96162      6.21509     15.50863        -0.001258      0.002711      0.000093
     -1.18631      2.06732      5.10726        -0.004235     -0.004334      0.003362
      8.02254      2.29110     12.06360        -0.045041      0.007562      0.003138
     -1.19183      2.08296     18.96966        -0.000337      0.000642      0.004798
      0.03373      5.50141      6.82656        -0.002554     -0.006948      0.001008
      0.02108      5.46487     13.82857         0.004604     -0.017586     -0.005290
      0.01846      5.51903     20.68906         0.000246     -0.004082      0.002715
      4.74132      2.85674      6.79225        -0.006511     -0.000424     -0.000346
      4.73894      2.77093     13.79174        -0.005699     -0.001736      0.011274
      4.77355      2.78327     20.66365        -0.001165      0.001225      0.004092
      4.80117      2.75712      3.38291        -0.000572     -0.005215      0.001414
      4.76117      2.72070     10.25428        -0.004614     -0.010028     -0.001889
      4.79124      2.74810     17.25542         0.001798     -0.007610      0.008226
     -0.00044      5.56192      3.36344        -0.004364     -0.000041      0.003293
     -0.00329      5.58473     10.27939        -0.003789      0.008138     -0.007972
     -0.01095      5.52794     17.23495        -0.000333      0.000354     -0.000894
      3.68767      0.27061      1.65857        -0.001261     -0.001009     -0.002387
      3.66127      0.25536      8.56172         0.012798     -0.003785     -0.006764
      3.67222      0.23935     15.48659         0.006582     -0.016263      0.001441
      1.11895      8.05037      5.13714        -0.002684     -0.008662     -0.002611
      1.18248      8.00207     12.05977         0.017766     -0.005992      0.008927
      1.10962      8.02997     18.95583        -0.000795     -0.002931     -0.001487
      7.51455      3.06944      1.67512        -0.002101     -0.001028     -0.000179
      7.51132      3.06703      8.59987        -0.005802     -0.001036      0.000768
      7.48202      3.06314     15.51444         0.003592      0.011034      0.005410
     -2.69157      5.22581      5.09413        -0.001107      0.000632      0.001654
     -2.75460      5.27844     12.02311        -0.004065      0.004519      0.000156
     -2.71827      5.22691     18.94417        -0.000995      0.000338     -0.004768
      3.16754      4.98450      1.67310        -0.000623     -0.001376     -0.001666
      3.15220      4.97391      8.58987        -0.007314     -0.014821      0.006416
      3.15337      4.95219     15.50086        -0.013510     -0.002566     -0.003701
      1.62337      3.30892      5.13649        -0.006657     -0.003183     -0.003604
      1.55615      3.14355     12.06548        -0.007572     -0.024895      0.019421
      1.62467      3.31688     18.95522        -0.000576      0.000621     -0.001795
     -4.77932      8.23525      6.35224        -0.009318     -0.008896      0.003236
      0.17061      0.47001     12.96859         0.004987      0.061492      0.017975
      0.00787      0.00647     20.14629        -0.000947     -0.002604     -0.005420
      0.00995      0.00440      2.88369        -0.002468     -0.002759     -0.005657
      0.27741      0.75532     11.40286         0.050846      0.157292      0.045411
      4.76952      8.26729     16.70992        -0.003900     -0.006551      0.015509
      4.46376      7.59507      9.65587         0.071134      0.182988      0.037060
 -----------------------------------------------------------------------------------
    total drift:                                0.001720     -0.006262     -0.003047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.53421421 eV

  energy  without entropy=     -941.53421421  energy(sigma->0) =     -941.53421421
 
 d Force = 0.5033211E-02[ 0.493E-02, 0.513E-02]  d Energy = 0.5048168E-02-0.150E-04
 d Force =-0.3294405E+00[-0.332E+00,-0.327E+00]  d Ewald  =-0.3294350E+00-0.548E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80690     -4.51564     -0.30429
     -4.51564    -51.38290     -0.86040
     -0.30429     -0.86040    -49.07461
  FORCES: max atom, RMS     0.199795    0.032087
  FORCE total and by dimension    0.370044    0.182988
  Stress total and by dimension   86.446981   51.382896
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.661E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5626
 eigenvalue spectrum of G is  0.1472  0.9781


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61460.87 KBytes
  max/ min on nodes  :       5756.59       4786.19

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.13: real time   10.18


----------------------------------------- Iteration   58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4121371E-02  (-0.4174305E-01)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8756962 magnetization 

 Broyden mixing:
  rms(total) = 0.14740E-01    rms(broyden)= 0.14630E-01
  rms(prec ) = 0.14998E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.78496506
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86543768
  PAW double counting   =    101758.06496481  -101754.38147856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.84860761
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53833562 eV

  energy without entropy =     -941.53833562  energy(sigma->0) =     -941.53833562


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8985017E-03  (-0.1030787E-02)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8757718 magnetization 

 Broyden mixing:
  rms(total) = 0.72066E-02    rms(broyden)= 0.71852E-02
  rms(prec ) = 0.75261E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9719
  0.9719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.80572165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86653839
  PAW double counting   =    101758.49784847  -101754.81324269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.83096978
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53923412 eV

  energy without entropy =     -941.53923412  energy(sigma->0) =     -941.53923412


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5057
 total energy-change (2. order) : 0.9014396E-04  (-0.2834953E-04)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8757499 magnetization 

 Broyden mixing:
  rms(total) = 0.43917E-02    rms(broyden)= 0.43893E-02
  rms(prec ) = 0.45994E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6295
  1.0161  2.2428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.81876325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86718379
  PAW double counting   =    101758.47014106  -101754.78493769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.81908101
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53914398 eV

  energy without entropy =     -941.53914398  energy(sigma->0) =     -941.53914398


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4167
 total energy-change (2. order) : 0.1316969E-04  (-0.2518140E-04)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8757128 magnetization 

 Broyden mixing:
  rms(total) = 0.13166E-02    rms(broyden)= 0.13146E-02
  rms(prec ) = 0.14005E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3854
  2.2192  0.9685  0.9685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.83399906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86783979
  PAW double counting   =    101758.34124426  -101754.65526116
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80526776
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53913081 eV

  energy without entropy =     -941.53913081  energy(sigma->0) =     -941.53913081


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5117
 total energy-change (2. order) : 0.6794973E-05  (-0.1475287E-05)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8756900 magnetization 

 Broyden mixing:
  rms(total) = 0.55182E-03    rms(broyden)= 0.55150E-03
  rms(prec ) = 0.58466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3855
  2.3092  1.1446  1.1446  0.9436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.83451786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86787686
  PAW double counting   =    101758.31492740  -101754.62896178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80476175
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53912401 eV

  energy without entropy =     -941.53912401  energy(sigma->0) =     -941.53912401


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   58(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.10

 eigenvalue-minimisations  :  3774
 total energy-change (2. order) : 0.7463677E-07  (-0.5198842E-06)
 number of electron     864.0000010 magnetization 
 augmentation part      122.8756900 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.52208735
  -Hartree energ DENC   =    -17303.83445550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86787067
  PAW double counting   =    101758.27531476  -101754.58925333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80491366
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53912394 eV

  energy without entropy =     -941.53912394  energy(sigma->0) =     -941.53912394


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2393       2 -71.5695       3 -71.5845       4 -71.3435       5 -71.8335
       6 -71.2539       7 -71.2267       8 -71.5463       9 -71.6443      10 -71.3622
      11 -71.7373      12 -71.2549      13 -71.2409      14 -71.5027      15 -71.6314
      16 -71.3183      17 -71.8203      18 -71.2534      19 -71.2951      20 -71.8296
      21 -71.3356      22 -71.2152      23 -71.6170      24 -71.4609      25 -71.3250
      26 -71.7603      27 -71.3264      28 -71.2051      29 -71.6761      30 -71.4793
      31 -71.2870      32 -72.0152      33 -71.3538      34 -71.2137      35 -71.6374
      36 -71.4728      37 -71.4512      38 -71.8112      39 -71.7811      40 -71.5672
      41 -72.0697      42 -71.5237      43 -71.4544      44 -71.7335      45 -71.7995
      46 -71.5724      47 -72.0187      48 -71.5296      49 -71.4614      50 -71.8102
      51 -71.7581      52 -71.5348      53 -72.1353      54 -71.5228      55 -71.4338
      56 -71.7952      57 -71.7213      58 -71.5175      59 -72.1813      60 -71.5031
      61 -71.4224      62 -71.7857      63 -71.7334      64 -71.5314      65 -72.0944
      66 -71.5022      67 -71.4318      68 -71.7165      69 -71.7507      70 -71.5315
      71 -72.1356      72 -71.5078      73 -70.9053      74 -71.2215      75 -71.1794
      76 -71.0072      77 -74.3664      78 -70.9699      79 -44.3170      80 -44.8445
      81 -44.5071      82 -44.4225      83 -45.2352      84 -44.3948      85 -44.3129
      86 -44.5975      87 -44.5737      88 -44.4263      89 -45.0012      90 -44.3748
      91 -44.3079      92 -44.6678      93 -44.5908      94 -44.4219      95 -45.1084
      96 -44.3713      97 -44.8734      98 -45.0463      99 -44.6512     100 -44.6844
     101 -45.0354     102 -44.5709     103 -44.6885     104 -45.1284     105 -44.7935
     106 -44.5831     107 -45.0001     108 -44.7341     109 -86.2716     110 -86.6274
     111 -86.5647     112 -86.3592     113 -86.9145     114 -86.3393     115 -86.2644
     116 -86.6357     117 -86.5879     118 -86.3769     119 -86.8421     120 -86.3375
     121 -86.2708     122 -86.5892     123 -86.5940     124 -86.3663     125 -86.9448
     126 -86.3451     127 -35.7196     128 -38.0232     129 -35.6809     130 -35.6342
     131 -37.5735     132 -35.8688     133 -36.0453
 
 
 
 E-fermi :   2.2787     XC(G=0): -10.0039     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3540      2.00000
      2     -36.2567      2.00000
      3     -36.2356      2.00000
      4     -36.1697      2.00000
      5     -36.1525      2.00000
      6     -36.1461      2.00000
      7     -36.1234      2.00000
      8     -35.9792      2.00000
      9     -35.9540      2.00000
     10     -35.9064      2.00000
     11     -35.8526      2.00000
     12     -35.8162      2.00000
     13     -35.7950      2.00000
     14     -35.7938      2.00000
     15     -35.7630      2.00000
     16     -35.7280      2.00000
     17     -35.7153      2.00000
     18     -35.7021      2.00000
     19     -35.7007      2.00000
     20     -35.6895      2.00000
     21     -35.6411      2.00000
     22     -35.5497      2.00000
     23     -35.5465      2.00000
     24     -35.5440      2.00000
     25     -35.5188      2.00000
     26     -35.5002      2.00000
     27     -35.4965      2.00000
     28     -35.4408      2.00000
     29     -35.4369      2.00000
     30     -35.4326      2.00000
     31     -19.1138      2.00000
     32     -18.6507      2.00000
     33     -18.5687      2.00000
     34     -18.4948      2.00000
     35     -18.3588      2.00000
     36     -18.3324      2.00000
     37     -18.3165      2.00000
     38     -18.2764      2.00000
     39     -18.2343      2.00000
     40     -18.2158      2.00000
     41     -18.1014      2.00000
     42     -18.0751      2.00000
     43     -18.0473      2.00000
     44     -18.0353      2.00000
     45     -18.0151      2.00000
     46     -18.0123      2.00000
     47     -17.9655      2.00000
     48     -17.8870      2.00000
     49     -17.8817      2.00000
     50     -17.6858      2.00000
     51     -17.5983      2.00000
     52     -17.5393      2.00000
     53     -17.5100      2.00000
     54     -17.5036      2.00000
     55     -17.4445      2.00000
     56     -17.4284      2.00000
     57     -17.3934      2.00000
     58     -17.3662      2.00000
     59     -17.3597      2.00000
     60     -17.3531      2.00000
     61     -17.3091      2.00000
     62     -17.2987      2.00000
     63     -17.2868      2.00000
     64     -17.2709      2.00000
     65     -17.2491      2.00000
     66     -17.2211      2.00000
     67     -17.2007      2.00000
     68     -17.1975      2.00000
     69     -17.1916      2.00000
     70     -17.1661      2.00000
     71     -17.1549      2.00000
     72     -17.1383      2.00000
     73     -17.1127      2.00000
     74     -17.1124      2.00000
     75     -17.0790      2.00000
     76     -17.0716      2.00000
     77     -17.0652      2.00000
     78     -17.0567      2.00000
     79     -17.0484      2.00000
     80     -17.0471      2.00000
     81     -17.0286      2.00000
     82     -17.0217      2.00000
     83     -17.0158      2.00000
     84     -16.9997      2.00000
     85     -16.9809      2.00000
     86     -16.9690      2.00000
     87     -16.9649      2.00000
     88     -16.9479      2.00000
     89     -16.9445      2.00000
     90     -16.9416      2.00000
     91     -16.9297      2.00000
     92     -16.9111      2.00000
     93     -16.9053      2.00000
     94     -16.8941      2.00000
     95     -16.8785      2.00000
     96     -16.8658      2.00000
     97     -16.8633      2.00000
     98     -16.8547      2.00000
     99     -16.8490      2.00000
    100     -16.8387      2.00000
    101     -16.8293      2.00000
    102     -16.8220      2.00000
    103     -16.8156      2.00000
    104     -16.7995      2.00000
    105     -16.7856      2.00000
    106     -16.7765      2.00000
    107     -16.7654      2.00000
    108     -16.7630      2.00000
    109     -16.7570      2.00000
    110     -16.7497      2.00000
    111     -16.7309      2.00000
    112     -16.7190      2.00000
    113     -16.6998      2.00000
    114     -16.6932      2.00000
    115     -16.6911      2.00000
    116     -16.6812      2.00000
    117     -16.6764      2.00000
    118     -16.6738      2.00000
    119     -16.6618      2.00000
    120     -16.6589      2.00000
    121     -16.6400      2.00000
    122     -16.6293      2.00000
    123     -16.6017      2.00000
    124     -16.5985      2.00000
    125     -16.5802      2.00000
    126     -16.5746      2.00000
    127     -16.5629      2.00000
    128     -16.5603      2.00000
    129     -16.5487      2.00000
    130     -16.5436      2.00000
    131     -16.5395      2.00000
    132     -16.4742      2.00000
    133     -16.4681      2.00000
    134     -16.4491      2.00000
    135     -16.4300      2.00000
    136     -16.4273      2.00000
    137     -16.4035      2.00000
    138     -16.3509      2.00000
    139     -16.3450      2.00000
    140     -15.7646      2.00000
    141     -15.6989      2.00000
    142     -15.6851      2.00000
    143     -15.6682      2.00000
    144     -15.5747      2.00000
    145     -15.5145      2.00000
    146     -15.4792      2.00000
    147     -15.4565      2.00000
    148     -15.4196      2.00000
    149     -15.4064      2.00000
    150     -15.3906      2.00000
    151     -15.3709      2.00000
    152     -15.3677      2.00000
    153     -15.3598      2.00000
    154     -15.3481      2.00000
    155     -15.3084      2.00000
    156     -15.2856      2.00000
    157     -15.2772      2.00000
    158     -15.2420      2.00000
    159     -15.2314      2.00000
    160     -15.2003      2.00000
    161     -15.1962      2.00000
    162     -15.1862      2.00000
    163     -15.1793      2.00000
    164     -15.1750      2.00000
    165     -15.1654      2.00000
    166     -15.1546      2.00000
    167     -15.1441      2.00000
    168     -15.1314      2.00000
    169     -15.1237      2.00000
    170     -15.0941      2.00000
    171     -15.0886      2.00000
    172     -15.0681      2.00000
    173     -15.0598      2.00000
    174     -15.0585      2.00000
    175     -15.0216      2.00000
    176     -14.9867      2.00000
    177     -14.9732      2.00000
    178     -14.9692      2.00000
    179     -14.9571      2.00000
    180     -14.9522      2.00000
    181     -14.9408      2.00000
    182     -14.9348      2.00000
    183     -14.9325      2.00000
    184     -14.9311      2.00000
    185     -14.8945      2.00000
    186     -14.8558      2.00000
    187     -14.8537      2.00000
    188     -14.8388      2.00000
    189     -14.8343      2.00000
    190     -14.8271      2.00000
    191     -14.7840      2.00000
    192     -14.7621      2.00000
    193     -14.7579      2.00000
    194     -14.7443      2.00000
    195     -14.7262      2.00000
    196     -14.5734      2.00000
    197     -14.5376      2.00000
    198     -14.4543      2.00000
    199      -6.7965      2.00000
    200      -5.5217      2.00000
    201      -5.2805      2.00000
    202      -5.2119      2.00000
    203      -5.1636      2.00000
    204      -5.1153      2.00000
    205      -4.9880      2.00000
    206      -4.9555      2.00000
    207      -4.9428      2.00000
    208      -4.9250      2.00000
    209      -4.9119      2.00000
    210      -4.8154      2.00000
    211      -4.7377      2.00000
    212      -4.7311      2.00000
    213      -4.6795      2.00000
    214      -4.6696      2.00000
    215      -4.6451      2.00000
    216      -4.5912      2.00000
    217      -4.5875      2.00000
    218      -3.6552      2.00000
    219      -3.3525      2.00000
    220      -3.3227      2.00000
    221      -3.2319      2.00000
    222      -3.1661      2.00000
    223      -3.0875      2.00000
    224      -3.0827      2.00000
    225      -3.0666      2.00000
    226      -3.0640      2.00000
    227      -3.0321      2.00000
    228      -3.0064      2.00000
    229      -2.9546      2.00000
    230      -2.9366      2.00000
    231      -2.9111      2.00000
    232      -2.8930      2.00000
    233      -2.8598      2.00000
    234      -2.8506      2.00000
    235      -2.8373      2.00000
    236      -2.8350      2.00000
    237      -2.8188      2.00000
    238      -2.8097      2.00000
    239      -2.7906      2.00000
    240      -2.7823      2.00000
    241      -2.7594      2.00000
    242      -2.7484      2.00000
    243      -2.7287      2.00000
    244      -2.7171      2.00000
    245      -2.6667      2.00000
    246      -2.6627      2.00000
    247      -2.6543      2.00000
    248      -2.6341      2.00000
    249      -2.6285      2.00000
    250      -2.6128      2.00000
    251      -2.6031      2.00000
    252      -2.5695      2.00000
    253      -2.5589      2.00000
    254      -2.5328      2.00000
    255      -2.5298      2.00000
    256      -2.5215      2.00000
    257      -2.4735      2.00000
    258      -2.4614      2.00000
    259      -2.4485      2.00000
    260      -2.4417      2.00000
    261      -2.3679      2.00000
    262      -2.3578      2.00000
    263      -2.3513      2.00000
    264      -2.3478      2.00000
    265      -2.3332      2.00000
    266      -2.3121      2.00000
    267      -2.2948      2.00000
    268      -2.2853      2.00000
    269      -2.2843      2.00000
    270      -2.2054      2.00000
    271      -2.1966      2.00000
    272      -2.1908      2.00000
    273      -2.1672      2.00000
    274      -2.1660      2.00000
    275      -2.1144      2.00000
    276      -1.9632      2.00000
    277      -1.6674      2.00000
    278      -1.6514      2.00000
    279      -1.3441      2.00000
    280      -1.2684      2.00000
    281      -1.1096      2.00000
    282      -1.0880      2.00000
    283      -1.0363      2.00000
    284      -1.0061      2.00000
    285      -0.9307      2.00000
    286      -0.9008      2.00000
    287      -0.8800      2.00000
    288      -0.8552      2.00000
    289      -0.8396      2.00000
    290      -0.8187      2.00000
    291      -0.7609      2.00000
    292      -0.7576      2.00000
    293      -0.7289      2.00000
    294      -0.7033      2.00000
    295      -0.6875      2.00000
    296      -0.6679      2.00000
    297      -0.6382      2.00000
    298      -0.6229      2.00000
    299      -0.6040      2.00000
    300      -0.5917      2.00000
    301      -0.5853      2.00000
    302      -0.5727      2.00000
    303      -0.5360      2.00000
    304      -0.5247      2.00000
    305      -0.5183      2.00000
    306      -0.5105      2.00000
    307      -0.4523      2.00000
    308      -0.4355      2.00000
    309      -0.4207      2.00000
    310      -0.4120      2.00000
    311      -0.4104      2.00000
    312      -0.3989      2.00000
    313      -0.3976      2.00000
    314      -0.3783      2.00000
    315      -0.3649      2.00000
    316      -0.3533      2.00000
    317      -0.3071      2.00000
    318      -0.2921      2.00000
    319      -0.2810      2.00000
    320      -0.2753      2.00000
    321      -0.2498      2.00000
    322      -0.2416      2.00000
    323      -0.2365      2.00000
    324      -0.2325      2.00000
    325      -0.1796      2.00000
    326      -0.1771      2.00000
    327      -0.1524      2.00000
    328      -0.1278      2.00000
    329      -0.1095      2.00000
    330      -0.1006      2.00000
    331      -0.0968      2.00000
    332      -0.0875      2.00000
    333      -0.0731      2.00000
    334      -0.0688      2.00000
    335      -0.0366      2.00000
    336      -0.0000      2.00000
    337       0.0054      2.00000
    338       0.0188      2.00000
    339       0.0861      2.00000
    340       0.1072      2.00000
    341       0.1176      2.00000
    342       0.1255      2.00000
    343       0.1417      2.00000
    344       0.1574      2.00000
    345       0.1913      2.00000
    346       0.2084      2.00000
    347       0.2206      2.00000
    348       0.2344      2.00000
    349       0.2563      2.00000
    350       0.2638      2.00000
    351       0.2780      2.00000
    352       0.2883      2.00000
    353       0.3032      2.00000
    354       0.3175      2.00000
    355       0.3704      2.00000
    356       0.3717      2.00000
    357       0.4015      2.00000
    358       0.4047      2.00000
    359       0.4207      2.00000
    360       0.4315      2.00000
    361       0.4443      2.00000
    362       0.4499      2.00000
    363       0.5202      2.00000
    364       0.5222      2.00000
    365       0.5686      2.00000
    366       0.6476      2.00000
    367       0.6505      2.00000
    368       0.7611      2.00000
    369       0.7772      2.00000
    370       0.8483      2.00000
    371       0.8860      2.00000
    372       0.8938      2.00000
    373       0.9298      2.00000
    374       0.9627      2.00000
    375       0.9872      2.00000
    376       1.0067      2.00000
    377       1.0323      2.00000
    378       1.0382      2.00000
    379       1.0515      2.00000
    380       1.0859      2.00000
    381       1.1035      2.00000
    382       1.1214      2.00000
    383       1.1339      2.00000
    384       1.1540      2.00000
    385       1.1614      2.00000
    386       1.1662      2.00000
    387       1.2066      2.00000
    388       1.2217      2.00000
    389       1.2378      2.00000
    390       1.2466      2.00000
    391       1.2542      2.00000
    392       1.2706      2.00000
    393       1.2842      2.00000
    394       1.2884      2.00000
    395       1.3293      2.00000
    396       1.3464      2.00000
    397       1.3703      2.00000
    398       1.3955      2.00000
    399       1.4250      2.00000
    400       1.4365      2.00000
    401       1.4425      2.00000
    402       1.4592      2.00000
    403       1.4680      2.00000
    404       1.4727      2.00000
    405       1.4788      2.00000
    406       1.4977      2.00000
    407       1.5059      2.00000
    408       1.5393      2.00000
    409       1.5605      2.00000
    410       1.5677      2.00000
    411       1.5747      2.00000
    412       1.5871      2.00000
    413       1.5997      2.00000
    414       1.6051      2.00000
    415       1.6484      2.00000
    416       1.6514      2.00000
    417       1.6617      2.00000
    418       1.6894      2.00000
    419       1.7116      2.00000
    420       1.7404      2.00000
    421       1.7517      2.00000
    422       1.7790      2.00000
    423       1.7993      2.00000
    424       1.8183      2.00000
    425       1.8277      2.00000
    426       1.8779      2.00000
    427       1.9109      2.00000
    428       1.9135      2.00000
    429       1.9211      2.00000
    430       1.9893      2.00000
    431       1.9918      2.00000
    432       2.0085      2.00000
    433       6.8126      0.00000
    434       7.5939      0.00000
    435       7.7338      0.00000
    436       8.0647      0.00000
    437       8.1372      0.00000
    438       8.1783      0.00000
    439       8.2102      0.00000
    440       8.4135      0.00000
    441       8.4665      0.00000
    442       8.4884      0.00000
    443       8.5404      0.00000
    444       8.5438      0.00000
    445       8.5475      0.00000
    446       8.5705      0.00000
    447       8.5929      0.00000
    448       8.6171      0.00000
    449       8.6570      0.00000
    450       8.6768      0.00000
    451       8.7132      0.00000
    452       8.7416      0.00000
    453       8.7572      0.00000
    454       8.7694      0.00000
    455       8.8389      0.00000
    456       8.8504      0.00000
    457       8.8593      0.00000
    458       8.8909      0.00000
    459       8.9160      0.00000
    460       8.9348      0.00000
    461       8.9391      0.00000
    462       8.9496      0.00000
    463       8.9514      0.00000
    464       8.9710      0.00000
    465       8.9901      0.00000
    466       9.0059      0.00000
    467       9.0300      0.00000
    468       9.0639      0.00000
    469       9.0993      0.00000
    470       9.1381      0.00000
    471       9.1496      0.00000
    472       9.1550      0.00000
    473       9.1720      0.00000
    474       9.2005      0.00000
    475       9.2145      0.00000
    476       9.2268      0.00000
    477       9.2565      0.00000
    478       9.2720      0.00000
    479       9.2821      0.00000
    480       9.2881      0.00000
    481       9.3038      0.00000
    482       9.3120      0.00000
    483       9.3264      0.00000
    484       9.3365      0.00000
    485       9.3645      0.00000
    486       9.3771      0.00000
    487       9.4025      0.00000
    488       9.4386      0.00000
    489       9.4403      0.00000
    490       9.4496      0.00000
    491       9.4610      0.00000
    492       9.4771      0.00000
    493       9.4912      0.00000
    494       9.4964      0.00000
    495       9.5123      0.00000
    496       9.5206      0.00000
    497       9.5305      0.00000
    498       9.5483      0.00000
    499       9.5850      0.00000
    500       9.5946      0.00000
    501       9.5996      0.00000
    502       9.6258      0.00000
    503       9.6316      0.00000
    504       9.6469      0.00000
    505       9.6607      0.00000
    506       9.6684      0.00000
    507       9.6782      0.00000
    508       9.6982      0.00000
    509       9.7066      0.00000
    510       9.7327      0.00000
    511       9.7444      0.00000
    512       9.7541      0.00000
    513       9.7657      0.00000
    514       9.7697      0.00000
    515       9.7961      0.00000
    516       9.8045      0.00000
    517       9.8143      0.00000
    518       9.8358      0.00000
    519       9.8492      0.00000
    520       9.8570      0.00000
    521       9.8762      0.00000
    522       9.8931      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3540      2.00000
      2     -36.2567      2.00000
      3     -36.2356      2.00000
      4     -36.1697      2.00000
      5     -36.1525      2.00000
      6     -36.1461      2.00000
      7     -36.1234      2.00000
      8     -35.9792      2.00000
      9     -35.9540      2.00000
     10     -35.9064      2.00000
     11     -35.8526      2.00000
     12     -35.8162      2.00000
     13     -35.7951      2.00000
     14     -35.7938      2.00000
     15     -35.7630      2.00000
     16     -35.7280      2.00000
     17     -35.7153      2.00000
     18     -35.7021      2.00000
     19     -35.7007      2.00000
     20     -35.6895      2.00000
     21     -35.6411      2.00000
     22     -35.5497      2.00000
     23     -35.5465      2.00000
     24     -35.5440      2.00000
     25     -35.5188      2.00000
     26     -35.5002      2.00000
     27     -35.4965      2.00000
     28     -35.4408      2.00000
     29     -35.4368      2.00000
     30     -35.4326      2.00000
     31     -19.1264      2.00000
     32     -18.6781      2.00000
     33     -18.5312      2.00000
     34     -18.4574      2.00000
     35     -18.3842      2.00000
     36     -18.3365      2.00000
     37     -18.3171      2.00000
     38     -18.2690      2.00000
     39     -18.2315      2.00000
     40     -18.1931      2.00000
     41     -18.1179      2.00000
     42     -18.0975      2.00000
     43     -18.0567      2.00000
     44     -18.0353      2.00000
     45     -18.0090      2.00000
     46     -17.9967      2.00000
     47     -17.9756      2.00000
     48     -17.9071      2.00000
     49     -17.8548      2.00000
     50     -17.6418      2.00000
     51     -17.6358      2.00000
     52     -17.5328      2.00000
     53     -17.4970      2.00000
     54     -17.4902      2.00000
     55     -17.4625      2.00000
     56     -17.4454      2.00000
     57     -17.3902      2.00000
     58     -17.3729      2.00000
     59     -17.3381      2.00000
     60     -17.3305      2.00000
     61     -17.3268      2.00000
     62     -17.3018      2.00000
     63     -17.2859      2.00000
     64     -17.2522      2.00000
     65     -17.2338      2.00000
     66     -17.2219      2.00000
     67     -17.2053      2.00000
     68     -17.1931      2.00000
     69     -17.1870      2.00000
     70     -17.1716      2.00000
     71     -17.1616      2.00000
     72     -17.1546      2.00000
     73     -17.1252      2.00000
     74     -17.1027      2.00000
     75     -17.0922      2.00000
     76     -17.0841      2.00000
     77     -17.0700      2.00000
     78     -17.0571      2.00000
     79     -17.0560      2.00000
     80     -17.0394      2.00000
     81     -17.0278      2.00000
     82     -17.0181      2.00000
     83     -17.0151      2.00000
     84     -16.9992      2.00000
     85     -16.9835      2.00000
     86     -16.9778      2.00000
     87     -16.9735      2.00000
     88     -16.9564      2.00000
     89     -16.9493      2.00000
     90     -16.9369      2.00000
     91     -16.9287      2.00000
     92     -16.9174      2.00000
     93     -16.9086      2.00000
     94     -16.8900      2.00000
     95     -16.8872      2.00000
     96     -16.8720      2.00000
     97     -16.8646      2.00000
     98     -16.8529      2.00000
     99     -16.8476      2.00000
    100     -16.8406      2.00000
    101     -16.8192      2.00000
    102     -16.8143      2.00000
    103     -16.8114      2.00000
    104     -16.7966      2.00000
    105     -16.7825      2.00000
    106     -16.7754      2.00000
    107     -16.7670      2.00000
    108     -16.7640      2.00000
    109     -16.7496      2.00000
    110     -16.7426      2.00000
    111     -16.7365      2.00000
    112     -16.7192      2.00000
    113     -16.7125      2.00000
    114     -16.7049      2.00000
    115     -16.6986      2.00000
    116     -16.6950      2.00000
    117     -16.6830      2.00000
    118     -16.6755      2.00000
    119     -16.6583      2.00000
    120     -16.6371      2.00000
    121     -16.6276      2.00000
    122     -16.6198      2.00000
    123     -16.6019      2.00000
    124     -16.5878      2.00000
    125     -16.5849      2.00000
    126     -16.5790      2.00000
    127     -16.5733      2.00000
    128     -16.5576      2.00000
    129     -16.5488      2.00000
    130     -16.5436      2.00000
    131     -16.5334      2.00000
    132     -16.4917      2.00000
    133     -16.4710      2.00000
    134     -16.4427      2.00000
    135     -16.4334      2.00000
    136     -16.4087      2.00000
    137     -16.3964      2.00000
    138     -16.3669      2.00000
    139     -16.3433      2.00000
    140     -15.7705      2.00000
    141     -15.7107      2.00000
    142     -15.6822      2.00000
    143     -15.6313      2.00000
    144     -15.5597      2.00000
    145     -15.5080      2.00000
    146     -15.4888      2.00000
    147     -15.4641      2.00000
    148     -15.4504      2.00000
    149     -15.4115      2.00000
    150     -15.3831      2.00000
    151     -15.3757      2.00000
    152     -15.3641      2.00000
    153     -15.3525      2.00000
    154     -15.3361      2.00000
    155     -15.3045      2.00000
    156     -15.2951      2.00000
    157     -15.2835      2.00000
    158     -15.2446      2.00000
    159     -15.2248      2.00000
    160     -15.2138      2.00000
    161     -15.2085      2.00000
    162     -15.1959      2.00000
    163     -15.1873      2.00000
    164     -15.1772      2.00000
    165     -15.1730      2.00000
    166     -15.1647      2.00000
    167     -15.1465      2.00000
    168     -15.1367      2.00000
    169     -15.1145      2.00000
    170     -15.0934      2.00000
    171     -15.0748      2.00000
    172     -15.0721      2.00000
    173     -15.0511      2.00000
    174     -15.0421      2.00000
    175     -15.0334      2.00000
    176     -15.0140      2.00000
    177     -15.0043      2.00000
    178     -14.9850      2.00000
    179     -14.9775      2.00000
    180     -14.9581      2.00000
    181     -14.9323      2.00000
    182     -14.9208      2.00000
    183     -14.9153      2.00000
    184     -14.8961      2.00000
    185     -14.8848      2.00000
    186     -14.8673      2.00000
    187     -14.8553      2.00000
    188     -14.8455      2.00000
    189     -14.8245      2.00000
    190     -14.7948      2.00000
    191     -14.7800      2.00000
    192     -14.7709      2.00000
    193     -14.7547      2.00000
    194     -14.7302      2.00000
    195     -14.7141      2.00000
    196     -14.5613      2.00000
    197     -14.5270      2.00000
    198     -14.4578      2.00000
    199      -6.7976      2.00000
    200      -5.4420      2.00000
    201      -5.3248      2.00000
    202      -5.2310      2.00000
    203      -5.0948      2.00000
    204      -5.0743      2.00000
    205      -5.0019      2.00000
    206      -4.9776      2.00000
    207      -4.9579      2.00000
    208      -4.9306      2.00000
    209      -4.8819      2.00000
    210      -4.8010      2.00000
    211      -4.7924      2.00000
    212      -4.7486      2.00000
    213      -4.7016      2.00000
    214      -4.6775      2.00000
    215      -4.6618      2.00000
    216      -4.6030      2.00000
    217      -4.5359      2.00000
    218      -3.7826      2.00000
    219      -3.4395      2.00000
    220      -3.3953      2.00000
    221      -3.2723      2.00000
    222      -3.1976      2.00000
    223      -3.1429      2.00000
    224      -3.1126      2.00000
    225      -3.1003      2.00000
    226      -3.0825      2.00000
    227      -3.0524      2.00000
    228      -3.0152      2.00000
    229      -2.9830      2.00000
    230      -2.9644      2.00000
    231      -2.9570      2.00000
    232      -2.9373      2.00000
    233      -2.9318      2.00000
    234      -2.9057      2.00000
    235      -2.8616      2.00000
    236      -2.8183      2.00000
    237      -2.7900      2.00000
    238      -2.7806      2.00000
    239      -2.7738      2.00000
    240      -2.7591      2.00000
    241      -2.7346      2.00000
    242      -2.7273      2.00000
    243      -2.7219      2.00000
    244      -2.7018      2.00000
    245      -2.6864      2.00000
    246      -2.6716      2.00000
    247      -2.6572      2.00000
    248      -2.6329      2.00000
    249      -2.6271      2.00000
    250      -2.5908      2.00000
    251      -2.5884      2.00000
    252      -2.5762      2.00000
    253      -2.5659      2.00000
    254      -2.5382      2.00000
    255      -2.5139      2.00000
    256      -2.4925      2.00000
    257      -2.4811      2.00000
    258      -2.4464      2.00000
    259      -2.4442      2.00000
    260      -2.4019      2.00000
    261      -2.3828      2.00000
    262      -2.3712      2.00000
    263      -2.3423      2.00000
    264      -2.3355      2.00000
    265      -2.2841      2.00000
    266      -2.2688      2.00000
    267      -2.2468      2.00000
    268      -2.2186      2.00000
    269      -2.1980      2.00000
    270      -2.1949      2.00000
    271      -2.1741      2.00000
    272      -2.1447      2.00000
    273      -2.1184      2.00000
    274      -2.0859      2.00000
    275      -2.0408      2.00000
    276      -1.9606      2.00000
    277      -1.6854      2.00000
    278      -1.6453      2.00000
    279      -1.2061      2.00000
    280      -1.1302      2.00000
    281      -1.0857      2.00000
    282      -1.0697      2.00000
    283      -0.9869      2.00000
    284      -0.9831      2.00000
    285      -0.9556      2.00000
    286      -0.8614      2.00000
    287      -0.8459      2.00000
    288      -0.8324      2.00000
    289      -0.7956      2.00000
    290      -0.7798      2.00000
    291      -0.7569      2.00000
    292      -0.7381      2.00000
    293      -0.7257      2.00000
    294      -0.7089      2.00000
    295      -0.6926      2.00000
    296      -0.6759      2.00000
    297      -0.6587      2.00000
    298      -0.6434      2.00000
    299      -0.6140      2.00000
    300      -0.6089      2.00000
    301      -0.5958      2.00000
    302      -0.5621      2.00000
    303      -0.5511      2.00000
    304      -0.5422      2.00000
    305      -0.5137      2.00000
    306      -0.4911      2.00000
    307      -0.4677      2.00000
    308      -0.4623      2.00000
    309      -0.4412      2.00000
    310      -0.4252      2.00000
    311      -0.3958      2.00000
    312      -0.3722      2.00000
    313      -0.3646      2.00000
    314      -0.3605      2.00000
    315      -0.3467      2.00000
    316      -0.3329      2.00000
    317      -0.3043      2.00000
    318      -0.2999      2.00000
    319      -0.2908      2.00000
    320      -0.2836      2.00000
    321      -0.2594      2.00000
    322      -0.2361      2.00000
    323      -0.2268      2.00000
    324      -0.2233      2.00000
    325      -0.2158      2.00000
    326      -0.1982      2.00000
    327      -0.1766      2.00000
    328      -0.1572      2.00000
    329      -0.1497      2.00000
    330      -0.1312      2.00000
    331      -0.1182      2.00000
    332      -0.1124      2.00000
    333      -0.0749      2.00000
    334      -0.0650      2.00000
    335      -0.0478      2.00000
    336      -0.0098      2.00000
    337       0.0102      2.00000
    338       0.0146      2.00000
    339       0.0391      2.00000
    340       0.0448      2.00000
    341       0.0647      2.00000
    342       0.0860      2.00000
    343       0.0947      2.00000
    344       0.1187      2.00000
    345       0.1546      2.00000
    346       0.1729      2.00000
    347       0.2010      2.00000
    348       0.2191      2.00000
    349       0.2341      2.00000
    350       0.2396      2.00000
    351       0.2581      2.00000
    352       0.2807      2.00000
    353       0.3051      2.00000
    354       0.3342      2.00000
    355       0.3462      2.00000
    356       0.3768      2.00000
    357       0.4136      2.00000
    358       0.4248      2.00000
    359       0.4611      2.00000
    360       0.4745      2.00000
    361       0.4889      2.00000
    362       0.5309      2.00000
    363       0.5499      2.00000
    364       0.5632      2.00000
    365       0.6492      2.00000
    366       0.6802      2.00000
    367       0.6981      2.00000
    368       0.7167      2.00000
    369       0.7206      2.00000
    370       0.7869      2.00000
    371       0.8485      2.00000
    372       0.8781      2.00000
    373       0.9273      2.00000
    374       0.9551      2.00000
    375       0.9860      2.00000
    376       1.0201      2.00000
    377       1.0593      2.00000
    378       1.0797      2.00000
    379       1.1000      2.00000
    380       1.1053      2.00000
    381       1.1204      2.00000
    382       1.1351      2.00000
    383       1.1529      2.00000
    384       1.1632      2.00000
    385       1.2051      2.00000
    386       1.2189      2.00000
    387       1.2289      2.00000
    388       1.2488      2.00000
    389       1.2563      2.00000
    390       1.2582      2.00000
    391       1.2813      2.00000
    392       1.2876      2.00000
    393       1.2984      2.00000
    394       1.3172      2.00000
    395       1.3355      2.00000
    396       1.3517      2.00000
    397       1.3677      2.00000
    398       1.3893      2.00000
    399       1.3996      2.00000
    400       1.4162      2.00000
    401       1.4226      2.00000
    402       1.4408      2.00000
    403       1.4514      2.00000
    404       1.4701      2.00000
    405       1.4768      2.00000
    406       1.4869      2.00000
    407       1.4899      2.00000
    408       1.5108      2.00000
    409       1.5144      2.00000
    410       1.5417      2.00000
    411       1.5543      2.00000
    412       1.5702      2.00000
    413       1.5979      2.00000
    414       1.6022      2.00000
    415       1.6168      2.00000
    416       1.6265      2.00000
    417       1.6403      2.00000
    418       1.6533      2.00000
    419       1.6926      2.00000
    420       1.7047      2.00000
    421       1.7174      2.00000
    422       1.7410      2.00000
    423       1.7664      2.00000
    424       1.7807      2.00000
    425       1.7938      2.00000
    426       1.8136      2.00000
    427       1.8352      2.00000
    428       1.8797      2.00000
    429       1.9328      2.00000
    430       1.9625      2.00000
    431       1.9931      2.00000
    432       2.0445      2.00000
    433       7.2415      0.00000
    434       7.9345      0.00000
    435       7.9881      0.00000
    436       8.0775      0.00000
    437       8.0943      0.00000
    438       8.1724      0.00000
    439       8.2387      0.00000
    440       8.3257      0.00000
    441       8.3738      0.00000
    442       8.4511      0.00000
    443       8.4689      0.00000
    444       8.5157      0.00000
    445       8.5555      0.00000
    446       8.5696      0.00000
    447       8.5923      0.00000
    448       8.6052      0.00000
    449       8.6464      0.00000
    450       8.6885      0.00000
    451       8.7014      0.00000
    452       8.7314      0.00000
    453       8.7643      0.00000
    454       8.7978      0.00000
    455       8.8169      0.00000
    456       8.8322      0.00000
    457       8.8607      0.00000
    458       8.8786      0.00000
    459       8.9046      0.00000
    460       8.9121      0.00000
    461       8.9346      0.00000
    462       8.9773      0.00000
    463       8.9969      0.00000
    464       9.0123      0.00000
    465       9.0215      0.00000
    466       9.0355      0.00000
    467       9.0760      0.00000
    468       9.0937      0.00000
    469       9.1057      0.00000
    470       9.1261      0.00000
    471       9.1492      0.00000
    472       9.1645      0.00000
    473       9.1846      0.00000
    474       9.1897      0.00000
    475       9.2041      0.00000
    476       9.2170      0.00000
    477       9.2247      0.00000
    478       9.2588      0.00000
    479       9.2609      0.00000
    480       9.2700      0.00000
    481       9.2933      0.00000
    482       9.3121      0.00000
    483       9.3186      0.00000
    484       9.3349      0.00000
    485       9.3651      0.00000
    486       9.3721      0.00000
    487       9.3888      0.00000
    488       9.4022      0.00000
    489       9.4080      0.00000
    490       9.4120      0.00000
    491       9.4182      0.00000
    492       9.4401      0.00000
    493       9.4625      0.00000
    494       9.4690      0.00000
    495       9.4929      0.00000
    496       9.5176      0.00000
    497       9.5246      0.00000
    498       9.5404      0.00000
    499       9.5515      0.00000
    500       9.5636      0.00000
    501       9.5736      0.00000
    502       9.5970      0.00000
    503       9.6041      0.00000
    504       9.6125      0.00000
    505       9.6174      0.00000
    506       9.6465      0.00000
    507       9.6551      0.00000
    508       9.6710      0.00000
    509       9.6789      0.00000
    510       9.6892      0.00000
    511       9.6930      0.00000
    512       9.7066      0.00000
    513       9.7166      0.00000
    514       9.7277      0.00000
    515       9.7682      0.00000
    516       9.7810      0.00000
    517       9.8085      0.00000
    518       9.8127      0.00000
    519       9.8261      0.00000
    520       9.8388      0.00000
    521       9.8482      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3540      2.00000
      2     -36.2567      2.00000
      3     -36.2356      2.00000
      4     -36.1697      2.00000
      5     -36.1525      2.00000
      6     -36.1461      2.00000
      7     -36.1234      2.00000
      8     -35.9792      2.00000
      9     -35.9540      2.00000
     10     -35.9064      2.00000
     11     -35.8526      2.00000
     12     -35.8162      2.00000
     13     -35.7950      2.00000
     14     -35.7938      2.00000
     15     -35.7630      2.00000
     16     -35.7280      2.00000
     17     -35.7153      2.00000
     18     -35.7021      2.00000
     19     -35.7007      2.00000
     20     -35.6895      2.00000
     21     -35.6411      2.00000
     22     -35.5497      2.00000
     23     -35.5465      2.00000
     24     -35.5440      2.00000
     25     -35.5188      2.00000
     26     -35.5002      2.00000
     27     -35.4965      2.00000
     28     -35.4408      2.00000
     29     -35.4368      2.00000
     30     -35.4326      2.00000
     31     -19.1252      2.00000
     32     -18.6685      2.00000
     33     -18.5636      2.00000
     34     -18.4388      2.00000
     35     -18.3743      2.00000
     36     -18.3401      2.00000
     37     -18.3321      2.00000
     38     -18.2569      2.00000
     39     -18.2318      2.00000
     40     -18.1955      2.00000
     41     -18.1252      2.00000
     42     -18.0975      2.00000
     43     -18.0476      2.00000
     44     -18.0290      2.00000
     45     -18.0111      2.00000
     46     -17.9935      2.00000
     47     -17.9790      2.00000
     48     -17.9182      2.00000
     49     -17.8499      2.00000
     50     -17.6275      2.00000
     51     -17.6226      2.00000
     52     -17.5607      2.00000
     53     -17.4961      2.00000
     54     -17.4702      2.00000
     55     -17.4482      2.00000
     56     -17.4390      2.00000
     57     -17.4040      2.00000
     58     -17.3919      2.00000
     59     -17.3526      2.00000
     60     -17.3342      2.00000
     61     -17.3204      2.00000
     62     -17.3082      2.00000
     63     -17.2664      2.00000
     64     -17.2511      2.00000
     65     -17.2449      2.00000
     66     -17.2239      2.00000
     67     -17.2102      2.00000
     68     -17.1989      2.00000
     69     -17.1910      2.00000
     70     -17.1795      2.00000
     71     -17.1704      2.00000
     72     -17.1336      2.00000
     73     -17.1178      2.00000
     74     -17.0989      2.00000
     75     -17.0893      2.00000
     76     -17.0745      2.00000
     77     -17.0679      2.00000
     78     -17.0589      2.00000
     79     -17.0511      2.00000
     80     -17.0447      2.00000
     81     -17.0340      2.00000
     82     -17.0180      2.00000
     83     -17.0070      2.00000
     84     -17.0012      2.00000
     85     -16.9876      2.00000
     86     -16.9790      2.00000
     87     -16.9727      2.00000
     88     -16.9661      2.00000
     89     -16.9514      2.00000
     90     -16.9458      2.00000
     91     -16.9357      2.00000
     92     -16.9238      2.00000
     93     -16.8959      2.00000
     94     -16.8835      2.00000
     95     -16.8775      2.00000
     96     -16.8736      2.00000
     97     -16.8621      2.00000
     98     -16.8526      2.00000
     99     -16.8428      2.00000
    100     -16.8325      2.00000
    101     -16.8234      2.00000
    102     -16.8153      2.00000
    103     -16.8005      2.00000
    104     -16.7980      2.00000
    105     -16.7852      2.00000
    106     -16.7832      2.00000
    107     -16.7747      2.00000
    108     -16.7592      2.00000
    109     -16.7581      2.00000
    110     -16.7471      2.00000
    111     -16.7413      2.00000
    112     -16.7307      2.00000
    113     -16.7101      2.00000
    114     -16.7018      2.00000
    115     -16.6990      2.00000
    116     -16.6957      2.00000
    117     -16.6826      2.00000
    118     -16.6645      2.00000
    119     -16.6573      2.00000
    120     -16.6361      2.00000
    121     -16.6261      2.00000
    122     -16.6193      2.00000
    123     -16.6009      2.00000
    124     -16.5908      2.00000
    125     -16.5817      2.00000
    126     -16.5757      2.00000
    127     -16.5709      2.00000
    128     -16.5566      2.00000
    129     -16.5498      2.00000
    130     -16.5435      2.00000
    131     -16.5311      2.00000
    132     -16.4937      2.00000
    133     -16.4718      2.00000
    134     -16.4453      2.00000
    135     -16.4345      2.00000
    136     -16.4049      2.00000
    137     -16.3961      2.00000
    138     -16.3708      2.00000
    139     -16.3407      2.00000
    140     -15.7549      2.00000
    141     -15.7063      2.00000
    142     -15.6719      2.00000
    143     -15.6411      2.00000
    144     -15.5638      2.00000
    145     -15.5133      2.00000
    146     -15.5079      2.00000
    147     -15.4704      2.00000
    148     -15.4247      2.00000
    149     -15.4106      2.00000
    150     -15.3907      2.00000
    151     -15.3841      2.00000
    152     -15.3704      2.00000
    153     -15.3499      2.00000
    154     -15.3293      2.00000
    155     -15.3186      2.00000
    156     -15.2922      2.00000
    157     -15.2750      2.00000
    158     -15.2452      2.00000
    159     -15.2328      2.00000
    160     -15.2188      2.00000
    161     -15.1981      2.00000
    162     -15.1933      2.00000
    163     -15.1814      2.00000
    164     -15.1789      2.00000
    165     -15.1737      2.00000
    166     -15.1620      2.00000
    167     -15.1528      2.00000
    168     -15.1363      2.00000
    169     -15.1110      2.00000
    170     -15.0988      2.00000
    171     -15.0840      2.00000
    172     -15.0685      2.00000
    173     -15.0515      2.00000
    174     -15.0433      2.00000
    175     -15.0283      2.00000
    176     -15.0062      2.00000
    177     -14.9985      2.00000
    178     -14.9886      2.00000
    179     -14.9744      2.00000
    180     -14.9567      2.00000
    181     -14.9351      2.00000
    182     -14.9237      2.00000
    183     -14.9103      2.00000
    184     -14.8975      2.00000
    185     -14.8915      2.00000
    186     -14.8660      2.00000
    187     -14.8549      2.00000
    188     -14.8413      2.00000
    189     -14.8304      2.00000
    190     -14.7900      2.00000
    191     -14.7803      2.00000
    192     -14.7676      2.00000
    193     -14.7604      2.00000
    194     -14.7299      2.00000
    195     -14.7139      2.00000
    196     -14.5619      2.00000
    197     -14.5268      2.00000
    198     -14.4578      2.00000
    199      -6.7973      2.00000
    200      -5.4194      2.00000
    201      -5.3095      2.00000
    202      -5.2801      2.00000
    203      -5.1017      2.00000
    204      -5.0668      2.00000
    205      -5.0037      2.00000
    206      -4.9615      2.00000
    207      -4.9540      2.00000
    208      -4.9359      2.00000
    209      -4.8832      2.00000
    210      -4.8008      2.00000
    211      -4.7913      2.00000
    212      -4.7478      2.00000
    213      -4.6987      2.00000
    214      -4.6754      2.00000
    215      -4.6647      2.00000
    216      -4.6055      2.00000
    217      -4.5364      2.00000
    218      -3.7077      2.00000
    219      -3.5036      2.00000
    220      -3.3881      2.00000
    221      -3.2724      2.00000
    222      -3.2431      2.00000
    223      -3.1503      2.00000
    224      -3.1324      2.00000
    225      -3.0921      2.00000
    226      -3.0724      2.00000
    227      -3.0427      2.00000
    228      -3.0130      2.00000
    229      -2.9886      2.00000
    230      -2.9775      2.00000
    231      -2.9676      2.00000
    232      -2.9590      2.00000
    233      -2.9124      2.00000
    234      -2.8937      2.00000
    235      -2.8753      2.00000
    236      -2.8115      2.00000
    237      -2.7993      2.00000
    238      -2.7883      2.00000
    239      -2.7577      2.00000
    240      -2.7390      2.00000
    241      -2.7293      2.00000
    242      -2.7221      2.00000
    243      -2.7148      2.00000
    244      -2.7022      2.00000
    245      -2.6959      2.00000
    246      -2.6829      2.00000
    247      -2.6595      2.00000
    248      -2.6478      2.00000
    249      -2.6194      2.00000
    250      -2.6007      2.00000
    251      -2.5917      2.00000
    252      -2.5601      2.00000
    253      -2.5506      2.00000
    254      -2.5444      2.00000
    255      -2.5143      2.00000
    256      -2.4970      2.00000
    257      -2.4761      2.00000
    258      -2.4471      2.00000
    259      -2.4407      2.00000
    260      -2.3941      2.00000
    261      -2.3882      2.00000
    262      -2.3753      2.00000
    263      -2.3387      2.00000
    264      -2.3316      2.00000
    265      -2.2961      2.00000
    266      -2.2722      2.00000
    267      -2.2310      2.00000
    268      -2.2127      2.00000
    269      -2.2034      2.00000
    270      -2.1792      2.00000
    271      -2.1708      2.00000
    272      -2.1396      2.00000
    273      -2.1206      2.00000
    274      -2.0879      2.00000
    275      -2.0404      2.00000
    276      -1.9608      2.00000
    277      -1.6603      2.00000
    278      -1.6449      2.00000
    279      -1.2026      2.00000
    280      -1.1537      2.00000
    281      -1.0919      2.00000
    282      -1.0744      2.00000
    283      -0.9973      2.00000
    284      -0.9628      2.00000
    285      -0.9376      2.00000
    286      -0.8950      2.00000
    287      -0.8531      2.00000
    288      -0.8291      2.00000
    289      -0.7957      2.00000
    290      -0.7815      2.00000
    291      -0.7514      2.00000
    292      -0.7282      2.00000
    293      -0.7265      2.00000
    294      -0.7176      2.00000
    295      -0.6852      2.00000
    296      -0.6667      2.00000
    297      -0.6531      2.00000
    298      -0.6453      2.00000
    299      -0.6292      2.00000
    300      -0.6157      2.00000
    301      -0.5896      2.00000
    302      -0.5638      2.00000
    303      -0.5429      2.00000
    304      -0.5361      2.00000
    305      -0.5338      2.00000
    306      -0.4921      2.00000
    307      -0.4776      2.00000
    308      -0.4584      2.00000
    309      -0.4477      2.00000
    310      -0.4252      2.00000
    311      -0.3920      2.00000
    312      -0.3890      2.00000
    313      -0.3744      2.00000
    314      -0.3580      2.00000
    315      -0.3392      2.00000
    316      -0.3209      2.00000
    317      -0.3099      2.00000
    318      -0.2963      2.00000
    319      -0.2865      2.00000
    320      -0.2695      2.00000
    321      -0.2635      2.00000
    322      -0.2398      2.00000
    323      -0.2324      2.00000
    324      -0.2247      2.00000
    325      -0.2081      2.00000
    326      -0.2031      2.00000
    327      -0.1726      2.00000
    328      -0.1564      2.00000
    329      -0.1458      2.00000
    330      -0.1343      2.00000
    331      -0.1138      2.00000
    332      -0.1011      2.00000
    333      -0.0751      2.00000
    334      -0.0635      2.00000
    335      -0.0320      2.00000
    336      -0.0107      2.00000
    337      -0.0029      2.00000
    338       0.0134      2.00000
    339       0.0340      2.00000
    340       0.0487      2.00000
    341       0.0662      2.00000
    342       0.0737      2.00000
    343       0.0841      2.00000
    344       0.1377      2.00000
    345       0.1616      2.00000
    346       0.1670      2.00000
    347       0.1955      2.00000
    348       0.2139      2.00000
    349       0.2283      2.00000
    350       0.2506      2.00000
    351       0.2555      2.00000
    352       0.2812      2.00000
    353       0.3082      2.00000
    354       0.3344      2.00000
    355       0.3403      2.00000
    356       0.3861      2.00000
    357       0.4057      2.00000
    358       0.4284      2.00000
    359       0.4512      2.00000
    360       0.4811      2.00000
    361       0.4887      2.00000
    362       0.5183      2.00000
    363       0.5509      2.00000
    364       0.5641      2.00000
    365       0.6453      2.00000
    366       0.6806      2.00000
    367       0.6959      2.00000
    368       0.7189      2.00000
    369       0.7255      2.00000
    370       0.7863      2.00000
    371       0.8705      2.00000
    372       0.9050      2.00000
    373       0.9355      2.00000
    374       0.9527      2.00000
    375       0.9970      2.00000
    376       1.0182      2.00000
    377       1.0526      2.00000
    378       1.0723      2.00000
    379       1.0892      2.00000
    380       1.1012      2.00000
    381       1.1112      2.00000
    382       1.1349      2.00000
    383       1.1645      2.00000
    384       1.1758      2.00000
    385       1.1885      2.00000
    386       1.2071      2.00000
    387       1.2365      2.00000
    388       1.2423      2.00000
    389       1.2539      2.00000
    390       1.2576      2.00000
    391       1.2736      2.00000
    392       1.2917      2.00000
    393       1.3072      2.00000
    394       1.3317      2.00000
    395       1.3452      2.00000
    396       1.3469      2.00000
    397       1.3682      2.00000
    398       1.3826      2.00000
    399       1.4054      2.00000
    400       1.4180      2.00000
    401       1.4267      2.00000
    402       1.4385      2.00000
    403       1.4444      2.00000
    404       1.4591      2.00000
    405       1.4678      2.00000
    406       1.4856      2.00000
    407       1.4947      2.00000
    408       1.5016      2.00000
    409       1.5175      2.00000
    410       1.5264      2.00000
    411       1.5561      2.00000
    412       1.5781      2.00000
    413       1.5896      2.00000
    414       1.6115      2.00000
    415       1.6169      2.00000
    416       1.6213      2.00000
    417       1.6390      2.00000
    418       1.6695      2.00000
    419       1.6882      2.00000
    420       1.7092      2.00000
    421       1.7231      2.00000
    422       1.7423      2.00000
    423       1.7575      2.00000
    424       1.7850      2.00000
    425       1.8019      2.00000
    426       1.8137      2.00000
    427       1.8338      2.00000
    428       1.8795      2.00000
    429       1.9313      2.00000
    430       1.9636      2.00000
    431       1.9937      2.00000
    432       2.0430      2.00000
    433       7.2528      0.00000
    434       7.8731      0.00000
    435       8.0054      0.00000
    436       8.0863      0.00000
    437       8.1176      0.00000
    438       8.1302      0.00000
    439       8.2795      0.00000
    440       8.3235      0.00000
    441       8.3753      0.00000
    442       8.4547      0.00000
    443       8.4623      0.00000
    444       8.5017      0.00000
    445       8.5152      0.00000
    446       8.5708      0.00000
    447       8.6200      0.00000
    448       8.6267      0.00000
    449       8.6625      0.00000
    450       8.6887      0.00000
    451       8.7405      0.00000
    452       8.7474      0.00000
    453       8.7597      0.00000
    454       8.7899      0.00000
    455       8.8188      0.00000
    456       8.8389      0.00000
    457       8.8750      0.00000
    458       8.8882      0.00000
    459       8.9115      0.00000
    460       8.9271      0.00000
    461       8.9346      0.00000
    462       8.9617      0.00000
    463       8.9693      0.00000
    464       9.0167      0.00000
    465       9.0216      0.00000
    466       9.0340      0.00000
    467       9.0595      0.00000
    468       9.0908      0.00000
    469       9.0989      0.00000
    470       9.1271      0.00000
    471       9.1398      0.00000
    472       9.1490      0.00000
    473       9.1626      0.00000
    474       9.1795      0.00000
    475       9.1935      0.00000
    476       9.2095      0.00000
    477       9.2245      0.00000
    478       9.2354      0.00000
    479       9.2655      0.00000
    480       9.2767      0.00000
    481       9.2990      0.00000
    482       9.3119      0.00000
    483       9.3267      0.00000
    484       9.3402      0.00000
    485       9.3514      0.00000
    486       9.3601      0.00000
    487       9.3719      0.00000
    488       9.3803      0.00000
    489       9.4030      0.00000
    490       9.4212      0.00000
    491       9.4350      0.00000
    492       9.4421      0.00000
    493       9.4607      0.00000
    494       9.4863      0.00000
    495       9.5067      0.00000
    496       9.5219      0.00000
    497       9.5293      0.00000
    498       9.5395      0.00000
    499       9.5463      0.00000
    500       9.5577      0.00000
    501       9.5765      0.00000
    502       9.5902      0.00000
    503       9.5990      0.00000
    504       9.6085      0.00000
    505       9.6238      0.00000
    506       9.6364      0.00000
    507       9.6509      0.00000
    508       9.6604      0.00000
    509       9.6766      0.00000
    510       9.6882      0.00000
    511       9.6934      0.00000
    512       9.7180      0.00000
    513       9.7280      0.00000
    514       9.7444      0.00000
    515       9.7494      0.00000
    516       9.7630      0.00000
    517       9.8106      0.00000
    518       9.8210      0.00000
    519       9.8344      0.00000
    520       9.8452      0.00000
    521       9.8603      0.00000
    522       9.8725      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3540      2.00000
      2     -36.2567      2.00000
      3     -36.2356      2.00000
      4     -36.1697      2.00000
      5     -36.1525      2.00000
      6     -36.1461      2.00000
      7     -36.1234      2.00000
      8     -35.9792      2.00000
      9     -35.9540      2.00000
     10     -35.9064      2.00000
     11     -35.8526      2.00000
     12     -35.8162      2.00000
     13     -35.7950      2.00000
     14     -35.7938      2.00000
     15     -35.7630      2.00000
     16     -35.7280      2.00000
     17     -35.7153      2.00000
     18     -35.7021      2.00000
     19     -35.7007      2.00000
     20     -35.6895      2.00000
     21     -35.6411      2.00000
     22     -35.5497      2.00000
     23     -35.5465      2.00000
     24     -35.5440      2.00000
     25     -35.5188      2.00000
     26     -35.5002      2.00000
     27     -35.4965      2.00000
     28     -35.4408      2.00000
     29     -35.4368      2.00000
     30     -35.4326      2.00000
     31     -19.1216      2.00000
     32     -18.6608      2.00000
     33     -18.5737      2.00000
     34     -18.4422      2.00000
     35     -18.3882      2.00000
     36     -18.3459      2.00000
     37     -18.2975      2.00000
     38     -18.2794      2.00000
     39     -18.2183      2.00000
     40     -18.2083      2.00000
     41     -18.1278      2.00000
     42     -18.0959      2.00000
     43     -18.0368      2.00000
     44     -18.0325      2.00000
     45     -18.0165      2.00000
     46     -18.0022      2.00000
     47     -17.9797      2.00000
     48     -17.9129      2.00000
     49     -17.8502      2.00000
     50     -17.6567      2.00000
     51     -17.5860      2.00000
     52     -17.5207      2.00000
     53     -17.4942      2.00000
     54     -17.4854      2.00000
     55     -17.4599      2.00000
     56     -17.4456      2.00000
     57     -17.3967      2.00000
     58     -17.3779      2.00000
     59     -17.3522      2.00000
     60     -17.3344      2.00000
     61     -17.3269      2.00000
     62     -17.3104      2.00000
     63     -17.2916      2.00000
     64     -17.2498      2.00000
     65     -17.2288      2.00000
     66     -17.2160      2.00000
     67     -17.2027      2.00000
     68     -17.2012      2.00000
     69     -17.1864      2.00000
     70     -17.1751      2.00000
     71     -17.1673      2.00000
     72     -17.1528      2.00000
     73     -17.1302      2.00000
     74     -17.1135      2.00000
     75     -17.1025      2.00000
     76     -17.0875      2.00000
     77     -17.0678      2.00000
     78     -17.0539      2.00000
     79     -17.0467      2.00000
     80     -17.0366      2.00000
     81     -17.0261      2.00000
     82     -17.0164      2.00000
     83     -17.0061      2.00000
     84     -16.9884      2.00000
     85     -16.9851      2.00000
     86     -16.9733      2.00000
     87     -16.9682      2.00000
     88     -16.9653      2.00000
     89     -16.9473      2.00000
     90     -16.9441      2.00000
     91     -16.9330      2.00000
     92     -16.9205      2.00000
     93     -16.9106      2.00000
     94     -16.9013      2.00000
     95     -16.8862      2.00000
     96     -16.8727      2.00000
     97     -16.8647      2.00000
     98     -16.8510      2.00000
     99     -16.8416      2.00000
    100     -16.8315      2.00000
    101     -16.8271      2.00000
    102     -16.8132      2.00000
    103     -16.8036      2.00000
    104     -16.7938      2.00000
    105     -16.7838      2.00000
    106     -16.7756      2.00000
    107     -16.7723      2.00000
    108     -16.7661      2.00000
    109     -16.7479      2.00000
    110     -16.7441      2.00000
    111     -16.7341      2.00000
    112     -16.7310      2.00000
    113     -16.7123      2.00000
    114     -16.7047      2.00000
    115     -16.7013      2.00000
    116     -16.6898      2.00000
    117     -16.6764      2.00000
    118     -16.6730      2.00000
    119     -16.6587      2.00000
    120     -16.6416      2.00000
    121     -16.6241      2.00000
    122     -16.6203      2.00000
    123     -16.6019      2.00000
    124     -16.5908      2.00000
    125     -16.5876      2.00000
    126     -16.5775      2.00000
    127     -16.5698      2.00000
    128     -16.5568      2.00000
    129     -16.5468      2.00000
    130     -16.5454      2.00000
    131     -16.5325      2.00000
    132     -16.4919      2.00000
    133     -16.4713      2.00000
    134     -16.4418      2.00000
    135     -16.4342      2.00000
    136     -16.4043      2.00000
    137     -16.3986      2.00000
    138     -16.3698      2.00000
    139     -16.3412      2.00000
    140     -15.7718      2.00000
    141     -15.6993      2.00000
    142     -15.6711      2.00000
    143     -15.6232      2.00000
    144     -15.5678      2.00000
    145     -15.5062      2.00000
    146     -15.4999      2.00000
    147     -15.4668      2.00000
    148     -15.4498      2.00000
    149     -15.4114      2.00000
    150     -15.3951      2.00000
    151     -15.3893      2.00000
    152     -15.3495      2.00000
    153     -15.3382      2.00000
    154     -15.3291      2.00000
    155     -15.3185      2.00000
    156     -15.3015      2.00000
    157     -15.2785      2.00000
    158     -15.2437      2.00000
    159     -15.2270      2.00000
    160     -15.2133      2.00000
    161     -15.2108      2.00000
    162     -15.1957      2.00000
    163     -15.1892      2.00000
    164     -15.1728      2.00000
    165     -15.1717      2.00000
    166     -15.1652      2.00000
    167     -15.1552      2.00000
    168     -15.1319      2.00000
    169     -15.1055      2.00000
    170     -15.0946      2.00000
    171     -15.0836      2.00000
    172     -15.0750      2.00000
    173     -15.0477      2.00000
    174     -15.0450      2.00000
    175     -15.0333      2.00000
    176     -15.0078      2.00000
    177     -14.9989      2.00000
    178     -14.9868      2.00000
    179     -14.9775      2.00000
    180     -14.9563      2.00000
    181     -14.9364      2.00000
    182     -14.9212      2.00000
    183     -14.9120      2.00000
    184     -14.8932      2.00000
    185     -14.8878      2.00000
    186     -14.8670      2.00000
    187     -14.8563      2.00000
    188     -14.8429      2.00000
    189     -14.8262      2.00000
    190     -14.7943      2.00000
    191     -14.7870      2.00000
    192     -14.7680      2.00000
    193     -14.7588      2.00000
    194     -14.7297      2.00000
    195     -14.7151      2.00000
    196     -14.5616      2.00000
    197     -14.5265      2.00000
    198     -14.4582      2.00000
    199      -6.7967      2.00000
    200      -5.4263      2.00000
    201      -5.3423      2.00000
    202      -5.2294      2.00000
    203      -5.0977      2.00000
    204      -5.0717      2.00000
    205      -4.9935      2.00000
    206      -4.9700      2.00000
    207      -4.9645      2.00000
    208      -4.9332      2.00000
    209      -4.8811      2.00000
    210      -4.7993      2.00000
    211      -4.7894      2.00000
    212      -4.7527      2.00000
    213      -4.7059      2.00000
    214      -4.6762      2.00000
    215      -4.6599      2.00000
    216      -4.6012      2.00000
    217      -4.5366      2.00000
    218      -3.6910      2.00000
    219      -3.4896      2.00000
    220      -3.3842      2.00000
    221      -3.2577      2.00000
    222      -3.2411      2.00000
    223      -3.1376      2.00000
    224      -3.1159      2.00000
    225      -3.0891      2.00000
    226      -3.0736      2.00000
    227      -3.0517      2.00000
    228      -3.0149      2.00000
    229      -2.9939      2.00000
    230      -2.9772      2.00000
    231      -2.9605      2.00000
    232      -2.9478      2.00000
    233      -2.9218      2.00000
    234      -2.8973      2.00000
    235      -2.8714      2.00000
    236      -2.8449      2.00000
    237      -2.8050      2.00000
    238      -2.7880      2.00000
    239      -2.7672      2.00000
    240      -2.7432      2.00000
    241      -2.7421      2.00000
    242      -2.7371      2.00000
    243      -2.7213      2.00000
    244      -2.7062      2.00000
    245      -2.6894      2.00000
    246      -2.6668      2.00000
    247      -2.6601      2.00000
    248      -2.6305      2.00000
    249      -2.6243      2.00000
    250      -2.5959      2.00000
    251      -2.5863      2.00000
    252      -2.5630      2.00000
    253      -2.5588      2.00000
    254      -2.5525      2.00000
    255      -2.5119      2.00000
    256      -2.4973      2.00000
    257      -2.4748      2.00000
    258      -2.4416      2.00000
    259      -2.4144      2.00000
    260      -2.4084      2.00000
    261      -2.3954      2.00000
    262      -2.3811      2.00000
    263      -2.3448      2.00000
    264      -2.3330      2.00000
    265      -2.2997      2.00000
    266      -2.2759      2.00000
    267      -2.2611      2.00000
    268      -2.2247      2.00000
    269      -2.2059      2.00000
    270      -2.1846      2.00000
    271      -2.1763      2.00000
    272      -2.1444      2.00000
    273      -2.1187      2.00000
    274      -2.0829      2.00000
    275      -2.0287      2.00000
    276      -1.9630      2.00000
    277      -1.6995      2.00000
    278      -1.6466      2.00000
    279      -1.2178      2.00000
    280      -1.1331      2.00000
    281      -1.0589      2.00000
    282      -1.0455      2.00000
    283      -1.0076      2.00000
    284      -0.9698      2.00000
    285      -0.9517      2.00000
    286      -0.8695      2.00000
    287      -0.8623      2.00000
    288      -0.8101      2.00000
    289      -0.8039      2.00000
    290      -0.7817      2.00000
    291      -0.7636      2.00000
    292      -0.7450      2.00000
    293      -0.7183      2.00000
    294      -0.7042      2.00000
    295      -0.6984      2.00000
    296      -0.6809      2.00000
    297      -0.6681      2.00000
    298      -0.6382      2.00000
    299      -0.6264      2.00000
    300      -0.6194      2.00000
    301      -0.6091      2.00000
    302      -0.5576      2.00000
    303      -0.5469      2.00000
    304      -0.5369      2.00000
    305      -0.5226      2.00000
    306      -0.4917      2.00000
    307      -0.4631      2.00000
    308      -0.4505      2.00000
    309      -0.4360      2.00000
    310      -0.4266      2.00000
    311      -0.3843      2.00000
    312      -0.3752      2.00000
    313      -0.3677      2.00000
    314      -0.3490      2.00000
    315      -0.3415      2.00000
    316      -0.3143      2.00000
    317      -0.3082      2.00000
    318      -0.2991      2.00000
    319      -0.2865      2.00000
    320      -0.2787      2.00000
    321      -0.2666      2.00000
    322      -0.2353      2.00000
    323      -0.2273      2.00000
    324      -0.2165      2.00000
    325      -0.2084      2.00000
    326      -0.1993      2.00000
    327      -0.1794      2.00000
    328      -0.1631      2.00000
    329      -0.1399      2.00000
    330      -0.1288      2.00000
    331      -0.1184      2.00000
    332      -0.1169      2.00000
    333      -0.0871      2.00000
    334      -0.0656      2.00000
    335      -0.0450      2.00000
    336      -0.0093      2.00000
    337       0.0052      2.00000
    338       0.0161      2.00000
    339       0.0452      2.00000
    340       0.0495      2.00000
    341       0.0703      2.00000
    342       0.0870      2.00000
    343       0.0969      2.00000
    344       0.1274      2.00000
    345       0.1542      2.00000
    346       0.1771      2.00000
    347       0.2013      2.00000
    348       0.2160      2.00000
    349       0.2212      2.00000
    350       0.2459      2.00000
    351       0.2556      2.00000
    352       0.2815      2.00000
    353       0.3056      2.00000
    354       0.3367      2.00000
    355       0.3489      2.00000
    356       0.3831      2.00000
    357       0.4094      2.00000
    358       0.4197      2.00000
    359       0.4500      2.00000
    360       0.4777      2.00000
    361       0.4953      2.00000
    362       0.5264      2.00000
    363       0.5496      2.00000
    364       0.5587      2.00000
    365       0.6468      2.00000
    366       0.6769      2.00000
    367       0.6891      2.00000
    368       0.7078      2.00000
    369       0.7229      2.00000
    370       0.8556      2.00000
    371       0.8708      2.00000
    372       0.8977      2.00000
    373       0.9343      2.00000
    374       0.9728      2.00000
    375       0.9877      2.00000
    376       1.0068      2.00000
    377       1.0436      2.00000
    378       1.0587      2.00000
    379       1.0711      2.00000
    380       1.0950      2.00000
    381       1.1097      2.00000
    382       1.1136      2.00000
    383       1.1675      2.00000
    384       1.1719      2.00000
    385       1.2061      2.00000
    386       1.2214      2.00000
    387       1.2260      2.00000
    388       1.2440      2.00000
    389       1.2479      2.00000
    390       1.2624      2.00000
    391       1.2744      2.00000
    392       1.2838      2.00000
    393       1.3053      2.00000
    394       1.3356      2.00000
    395       1.3410      2.00000
    396       1.3502      2.00000
    397       1.3713      2.00000
    398       1.3910      2.00000
    399       1.4041      2.00000
    400       1.4101      2.00000
    401       1.4179      2.00000
    402       1.4295      2.00000
    403       1.4366      2.00000
    404       1.4608      2.00000
    405       1.4756      2.00000
    406       1.4814      2.00000
    407       1.5040      2.00000
    408       1.5081      2.00000
    409       1.5245      2.00000
    410       1.5420      2.00000
    411       1.5562      2.00000
    412       1.5711      2.00000
    413       1.5997      2.00000
    414       1.6060      2.00000
    415       1.6153      2.00000
    416       1.6196      2.00000
    417       1.6492      2.00000
    418       1.6576      2.00000
    419       1.6918      2.00000
    420       1.7065      2.00000
    421       1.7164      2.00000
    422       1.7354      2.00000
    423       1.7642      2.00000
    424       1.7805      2.00000
    425       1.8004      2.00000
    426       1.8130      2.00000
    427       1.8371      2.00000
    428       1.8778      2.00000
    429       1.9333      2.00000
    430       1.9654      2.00000
    431       1.9924      2.00000
    432       2.0425      2.00000
    433       7.1909      0.00000
    434       7.9489      0.00000
    435       7.9684      0.00000
    436       8.0734      0.00000
    437       8.0954      0.00000
    438       8.1413      0.00000
    439       8.2864      0.00000
    440       8.3165      0.00000
    441       8.3901      0.00000
    442       8.4672      0.00000
    443       8.4898      0.00000
    444       8.5147      0.00000
    445       8.5544      0.00000
    446       8.5842      0.00000
    447       8.6004      0.00000
    448       8.6163      0.00000
    449       8.6557      0.00000
    450       8.6774      0.00000
    451       8.6885      0.00000
    452       8.7235      0.00000
    453       8.7457      0.00000
    454       8.8018      0.00000
    455       8.8216      0.00000
    456       8.8374      0.00000
    457       8.8593      0.00000
    458       8.8786      0.00000
    459       8.8981      0.00000
    460       8.9395      0.00000
    461       8.9630      0.00000
    462       8.9777      0.00000
    463       9.0029      0.00000
    464       9.0094      0.00000
    465       9.0197      0.00000
    466       9.0472      0.00000
    467       9.0532      0.00000
    468       9.0917      0.00000
    469       9.1005      0.00000
    470       9.1169      0.00000
    471       9.1393      0.00000
    472       9.1603      0.00000
    473       9.1846      0.00000
    474       9.1950      0.00000
    475       9.2147      0.00000
    476       9.2214      0.00000
    477       9.2278      0.00000
    478       9.2406      0.00000
    479       9.2483      0.00000
    480       9.2697      0.00000
    481       9.2798      0.00000
    482       9.2965      0.00000
    483       9.3266      0.00000
    484       9.3408      0.00000
    485       9.3551      0.00000
    486       9.3622      0.00000
    487       9.3656      0.00000
    488       9.3890      0.00000
    489       9.3972      0.00000
    490       9.4177      0.00000
    491       9.4183      0.00000
    492       9.4317      0.00000
    493       9.4709      0.00000
    494       9.4729      0.00000
    495       9.4992      0.00000
    496       9.5161      0.00000
    497       9.5339      0.00000
    498       9.5440      0.00000
    499       9.5635      0.00000
    500       9.5691      0.00000
    501       9.5781      0.00000
    502       9.5830      0.00000
    503       9.6026      0.00000
    504       9.6150      0.00000
    505       9.6268      0.00000
    506       9.6408      0.00000
    507       9.6592      0.00000
    508       9.6728      0.00000
    509       9.6933      0.00000
    510       9.7016      0.00000
    511       9.7054      0.00000
    512       9.7140      0.00000
    513       9.7261      0.00000
    514       9.7555      0.00000
    515       9.7609      0.00000
    516       9.7866      0.00000
    517       9.8008      0.00000
    518       9.8089      0.00000
    519       9.8290      0.00000
    520       9.8425      0.00000
    521       9.8610      0.00000
    522       9.8755      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.043  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.334   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16937.71787-16775.01741-15841.25479    33.29817   -12.45286   -53.38067
  Hartree  5566.89713  5643.62059  6093.31704    15.91774     3.34691   -23.81785
  E(xc)   -4053.82986 -4053.19289 -4048.90804     0.17016    -0.23940    -0.12502
  Local   -1907.71166 -2126.70354 -3451.39009   -41.62511    -1.86829    70.26860
  n-local -2183.61764 -2183.00230 -2199.84159     1.17545     1.01365    -0.47982
  augment  1164.24959  1162.96101  1165.21962    -0.66461     0.55352     0.52709
  Kinetic 15139.02783 15116.07859 15069.87855   -12.77669     8.74848     6.69223
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79900   -51.35247   -49.07582    -4.50490    -0.89800    -0.31543
  in kB     -47.71923   -50.21620   -47.98993    -4.40522    -0.87813    -0.30845
  external pressure =      -48.64 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.368E+01 0.986E+02   -.113E+03 0.592E+01 -.125E+03   0.178E+02 -.960E+01 0.266E+02   -.171E-03 -.210E-03 -.101E-03
   0.985E+02 0.103E+00 0.103E+03   -.119E+03 0.739E+01 -.130E+03   0.205E+02 -.749E+01 0.264E+02   0.197E-03 0.895E-04 0.160E-03
   0.105E+03 0.566E+01 0.890E+02   -.123E+03 0.445E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.289E-03 -.587E-07 -.316E-03
   -.887E+02 0.361E+01 -.958E+02   0.105E+03 -.150E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.180E-03 -.191E-03 -.120E-03
   -.109E+03 0.124E+01 -.105E+03   0.128E+03 -.105E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   -.709E-05 -.258E-03 -.919E-04
   -.890E+02 -.173E+01 -.102E+03   0.106E+03 -.880E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.979E-04 -.264E-03 -.207E-03
   -.501E+02 0.789E+02 0.985E+02   0.510E+02 -.988E+02 -.125E+03   -.848E+00 0.199E+02 0.266E+02   0.211E-03 0.441E-04 -.130E-03
   -.575E+02 0.785E+02 0.103E+03   0.617E+02 -.993E+02 -.130E+03   -.422E+01 0.208E+02 0.269E+02   0.738E-04 0.862E-04 0.232E-03
   -.594E+02 0.896E+02 0.848E+02   0.597E+02 -.110E+03 -.110E+03   -.287E+00 0.203E+02 0.250E+02   -.458E-03 0.440E-03 -.502E-03
   0.413E+02 -.728E+02 -.936E+02   -.399E+02 0.925E+02 0.120E+03   -.145E+01 -.196E+02 -.264E+02   -.416E-03 0.168E-04 -.194E-03
   0.665E+02 -.857E+02 -.104E+03   -.690E+02 0.106E+03 0.132E+03   0.243E+01 -.207E+02 -.275E+02   0.254E-03 -.165E-03 -.653E-04
   0.452E+02 -.752E+02 -.103E+03   -.446E+02 0.948E+02 0.130E+03   -.579E+00 -.197E+02 -.274E+02   -.450E-05 0.797E-04 -.258E-03
   -.419E+02 -.821E+02 0.994E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.998E+01 0.269E+02   -.149E-03 0.435E-04 -.153E-03
   -.380E+02 -.830E+02 0.100E+03   0.551E+02 0.925E+02 -.128E+03   -.171E+02 -.950E+01 0.276E+02   -.425E-04 -.639E-03 0.412E-04
   -.443E+02 -.906E+02 0.101E+03   0.614E+02 0.998E+02 -.127E+03   -.171E+02 -.924E+01 0.260E+02   -.362E-03 -.110E-02 -.500E-03
   0.391E+02 0.704E+02 -.106E+03   -.561E+02 -.780E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.214E-03 -.284E-03 0.181E-03
   0.525E+02 0.734E+02 -.997E+02   -.701E+02 -.819E+02 0.128E+03   0.176E+02 0.851E+01 -.278E+02   0.102E-03 0.576E-03 -.886E-04
   0.413E+02 0.767E+02 -.104E+03   -.586E+02 -.857E+02 0.131E+03   0.173E+02 0.895E+01 -.278E+02   -.149E-03 0.313E-03 -.105E-03
   -.912E+02 -.494E+01 0.100E+03   0.109E+03 -.419E+01 -.128E+03   -.173E+02 0.912E+01 0.273E+02   -.301E-03 -.337E-03 -.608E-03
   -.979E+02 -.156E+01 0.101E+03   0.114E+03 -.827E+01 -.130E+03   -.163E+02 0.984E+01 0.287E+02   0.260E-03 0.690E-04 0.156E-02
   -.923E+02 -.122E+01 0.101E+03   0.109E+03 -.841E+01 -.127E+03   -.170E+02 0.963E+01 0.264E+02   -.171E-03 -.298E-03 -.664E-03
   0.853E+02 -.200E-01 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.884E-04 -.254E-03 -.283E-03
   0.864E+02 -.380E+01 -.878E+02   -.101E+03 0.149E+02 0.115E+03   0.146E+02 -.112E+02 -.274E+02   -.599E-04 -.404E-03 0.149E-02
   0.849E+02 0.498E+01 -.104E+03   -.101E+03 0.509E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.964E-04 -.340E-03 -.635E-03
   0.521E+02 -.787E+02 0.100E+03   -.524E+02 0.988E+02 -.127E+03   0.274E+00 -.201E+02 0.272E+02   0.184E-03 -.718E-04 -.438E-03
   0.587E+02 -.776E+02 0.102E+03   -.583E+02 0.971E+02 -.130E+03   -.405E+00 -.195E+02 0.283E+02   -.588E-04 0.253E-03 0.131E-02
   0.500E+02 -.790E+02 0.101E+03   -.500E+02 0.986E+02 -.128E+03   0.417E-03 -.196E+02 0.266E+02   0.158E-03 -.430E-04 -.631E-03
   -.442E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   0.190E-04 -.513E-04 -.245E-03
   -.449E+02 0.803E+02 -.827E+02   0.415E+02 -.995E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   0.155E-03 -.171E-03 0.144E-02
   -.483E+02 0.756E+02 -.103E+03   0.475E+02 -.954E+02 0.131E+03   0.763E+00 0.198E+02 -.282E+02   0.178E-04 0.109E-03 -.517E-03
   0.416E+02 0.838E+02 0.101E+03   -.584E+02 -.956E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   -.200E-03 -.584E-04 -.518E-03
   0.503E+02 0.698E+02 0.104E+03   -.667E+02 -.811E+02 -.129E+03   0.163E+02 0.112E+02 0.256E+02   -.376E-03 -.321E-02 0.198E-02
   0.455E+02 0.810E+02 0.973E+02   -.628E+02 -.911E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.255E-04 0.867E-04 -.560E-03
   -.441E+02 -.758E+02 -.102E+03   0.618E+02 0.849E+02 0.129E+03   -.176E+02 -.910E+01 -.270E+02   -.859E-04 0.257E-03 -.328E-03
   -.499E+02 -.714E+02 -.989E+02   0.678E+02 0.803E+02 0.124E+03   -.178E+02 -.895E+01 -.253E+02   -.357E-04 -.916E-03 0.117E-02
   -.415E+02 -.816E+02 -.101E+03   0.592E+02 0.918E+02 0.129E+03   -.176E+02 -.102E+02 -.279E+02   -.198E-03 0.569E-03 -.924E-03
   -.654E+02 -.238E+02 -.331E+01   0.911E+02 0.430E+02 0.365E+01   -.258E+02 -.191E+02 -.338E+00   -.558E-04 0.111E-03 -.178E-03
   -.749E+02 -.247E+02 -.443E+01   0.101E+03 0.441E+02 0.570E+01   -.259E+02 -.194E+02 -.126E+01   0.112E-03 -.256E-03 0.131E-02
   -.657E+02 -.247E+02 -.154E+01   0.917E+02 0.435E+02 0.198E+01   -.260E+02 -.188E+02 -.438E+00   -.404E-03 0.125E-03 -.694E-03
   0.625E+02 0.250E+02 0.266E+01   -.884E+02 -.439E+02 -.302E+01   0.259E+02 0.188E+02 0.354E+00   -.203E-03 0.356E-04 -.461E-03
   0.753E+02 0.223E+02 0.422E+01   -.994E+02 -.434E+02 -.475E+01   0.241E+02 0.211E+02 0.528E+00   0.376E-03 -.417E-03 0.827E-03
   0.639E+02 0.231E+02 0.167E+00   -.896E+02 -.422E+02 -.112E+00   0.257E+02 0.191E+02 -.547E-01   -.186E-03 0.121E-03 -.527E-03
   0.524E+02 -.411E+02 -.332E+01   -.819E+02 0.538E+02 0.345E+01   0.295E+02 -.127E+02 -.123E+00   -.681E-04 -.121E-03 -.269E-03
   0.537E+02 -.330E+02 -.280E+01   -.831E+02 0.465E+02 0.261E+01   0.294E+02 -.135E+02 0.201E+00   -.299E-03 -.221E-03 0.108E-02
   0.512E+02 -.473E+02 0.150E+01   -.805E+02 0.603E+02 -.986E+00   0.293E+02 -.131E+02 -.517E+00   0.729E-04 -.617E-03 -.953E-03
   -.520E+02 0.474E+02 0.194E+01   0.811E+02 -.602E+02 -.248E+01   -.291E+02 0.127E+02 0.537E+00   -.532E-04 -.257E-03 -.445E-03
   -.592E+02 0.166E+02 0.635E+01   0.900E+02 -.269E+02 -.683E+01   -.308E+02 0.102E+02 0.487E+00   -.564E-03 -.144E-02 0.116E-02
   -.524E+02 0.428E+02 0.256E+00   0.818E+02 -.555E+02 -.358E+00   -.295E+02 0.127E+02 0.107E+00   -.271E-04 -.430E-04 -.388E-03
   0.110E+02 0.664E+02 0.154E+01   -.730E+01 -.982E+02 -.179E+01   -.375E+01 0.318E+02 0.256E+00   -.302E-04 -.979E-04 -.223E-03
   0.261E+01 0.681E+02 0.717E+01   0.223E+01 -.998E+02 -.752E+01   -.483E+01 0.317E+02 0.342E+00   0.717E-03 0.110E-03 0.688E-03
   0.998E+01 0.700E+02 0.318E+01   -.632E+01 -.102E+03 -.326E+01   -.365E+01 0.319E+02 0.763E-01   0.273E-03 0.123E-03 -.820E-03
   -.863E+01 -.704E+02 -.824E+01   0.514E+01 0.102E+03 0.903E+01   0.349E+01 -.320E+02 -.794E+00   -.130E-04 -.196E-04 -.465E-03
   0.713E+01 -.618E+02 -.112E+01   -.138E+02 0.932E+02 0.116E+01   0.670E+01 -.315E+02 -.344E-01   0.513E-03 0.198E-03 0.964E-03
   -.105E+02 -.661E+02 -.359E+01   0.677E+01 0.980E+02 0.406E+01   0.378E+01 -.318E+02 -.457E+00   0.136E-05 0.341E-04 -.386E-03
   -.859E+02 0.129E+02 0.269E+01   0.114E+03 0.188E+01 -.364E+01   -.285E+02 -.148E+02 0.946E+00   0.278E-04 -.170E-03 -.939E-04
   -.823E+02 0.353E+01 0.254E+02   0.110E+03 0.121E+02 -.291E+02   -.279E+02 -.156E+02 0.378E+01   0.369E-04 -.259E-03 0.778E-03
   -.873E+02 0.152E+02 0.122E+01   0.116E+03 -.207E+00 -.176E+01   -.285E+02 -.150E+02 0.552E+00   0.971E-04 -.107E-03 -.497E-03
   0.851E+02 -.139E+02 -.210E+01   -.114E+03 -.885E+00 0.172E+01   0.286E+02 0.148E+02 0.387E+00   -.488E-04 -.238E-03 -.270E-03
   0.637E+02 0.846E+01 -.143E+02   -.899E+02 -.251E+02 0.161E+02   0.262E+02 0.166E+02 -.182E+01   0.247E-03 -.556E-03 0.566E-03
   0.853E+02 -.128E+02 0.138E+01   -.114E+03 -.198E+01 -.169E+01   0.284E+02 0.148E+02 0.314E+00   0.794E-04 -.233E-03 -.255E-03
   0.323E+02 -.805E+02 0.369E+01   -.594E+02 0.977E+02 -.474E+01   0.270E+02 -.172E+02 0.106E+01   0.141E-04 0.170E-03 -.912E-04
   0.354E+02 -.737E+02 0.102E+02   -.627E+02 0.907E+02 -.132E+02   0.273E+02 -.169E+02 0.296E+01   0.157E-03 0.167E-03 0.816E-03
   0.323E+02 -.854E+02 0.355E+01   -.595E+02 0.103E+03 -.433E+01   0.272E+02 -.175E+02 0.789E+00   -.185E-03 0.135E-03 -.287E-03
   -.339E+02 0.838E+02 -.137E+01   0.611E+02 -.101E+03 0.850E+00   -.272E+02 0.176E+02 0.530E+00   -.114E-03 0.121E-03 -.120E-03
   -.522E+02 0.551E+02 -.212E+01   0.801E+02 -.688E+02 0.323E+01   -.279E+02 0.137E+02 -.113E+01   0.378E-03 0.278E-03 0.335E-03
   -.317E+02 0.804E+02 -.127E+01   0.587E+02 -.977E+02 0.127E+01   -.270E+02 0.173E+02 0.483E-02   0.391E-04 0.133E-03 -.338E-03
   0.551E+02 0.675E+02 -.319E+01   -.566E+02 -.996E+02 0.299E+01   0.142E+01 0.321E+02 0.214E+00   -.134E-03 0.151E-04 -.512E-04
   0.681E+02 0.717E+02 -.530E+01   -.710E+02 -.104E+03 0.565E+01   0.285E+01 0.323E+02 -.332E+00   -.742E-03 -.390E-03 0.132E-02
   0.558E+02 0.649E+02 -.303E+01   -.573E+02 -.970E+02 0.370E+01   0.149E+01 0.321E+02 -.641E+00   -.117E-03 -.158E-03 -.213E-03
   -.524E+02 -.668E+02 0.100E+02   0.538E+02 0.987E+02 -.122E+02   -.142E+01 -.319E+02 0.215E+01   -.192E-03 -.519E-04 -.388E-03
   -.430E+02 -.630E+02 0.157E+02   0.429E+02 0.944E+02 -.181E+02   0.985E-01 -.314E+02 0.235E+01   -.380E-03 -.821E-03 -.214E-03
   -.546E+02 -.684E+02 0.513E+01   0.560E+02 0.101E+03 -.602E+01   -.140E+01 -.321E+02 0.885E+00   -.906E-04 -.425E-04 -.470E-03
   -.119E+00 0.235E+00 0.293E+02   0.243E+00 0.131E+00 -.622E+02   -.124E+00 -.368E+00 0.329E+02   0.216E-04 -.781E-04 -.312E-04
   -.141E+02 -.328E+02 0.161E+02   0.225E+02 0.519E+02 -.411E+02   -.844E+01 -.191E+02 0.250E+02   0.111E-02 0.207E-02 -.250E-02
   0.200E+01 0.321E+01 0.460E+02   -.210E+01 -.306E+01 -.789E+02   0.965E-01 -.147E+00 0.330E+02   0.691E-04 0.338E-04 0.415E-03
   0.204E+00 -.966E+00 0.270E+02   0.295E+00 0.223E+01 -.597E+02   -.503E+00 -.127E+01 0.327E+02   -.267E-04 -.172E-03 0.264E-03
   0.306E+02 0.658E+02 -.694E+01   -.444E+02 -.103E+03 -.263E+01   0.138E+02 0.376E+02 0.955E+01   0.198E-02 0.415E-02 -.359E-02
   0.170E+00 0.357E+00 0.326E+02   -.212E+00 -.184E+00 -.655E+02   0.422E-01 -.173E+00 0.329E+02   0.247E-04 -.181E-04 -.182E-03
   0.106E+03 0.450E+02 0.277E+00   -.104E+03 -.458E+02 -.232E+00   -.191E+01 0.826E+00 -.416E-01   -.238E-03 0.807E-04 -.569E-03
   0.979E+02 0.339E+02 -.391E+01   -.958E+02 -.345E+02 0.351E+01   -.207E+01 0.593E+00 0.384E+00   -.414E-03 -.330E-03 0.201E-02
   0.111E+03 0.473E+02 0.150E+02   -.109E+03 -.481E+02 -.143E+02   -.183E+01 0.793E+00 -.742E+00   -.687E-05 0.483E-03 -.113E-02
   -.107E+03 -.474E+02 -.298E+01   0.105E+03 0.481E+02 0.257E+01   0.197E+01 -.779E+00 0.409E+00   -.119E-03 0.107E-03 -.525E-03
   -.108E+03 -.594E+02 -.106E+01   0.105E+03 0.585E+02 0.135E+01   0.263E+01 0.887E+00 -.303E+00   -.932E-03 -.634E-03 0.176E-02
   -.108E+03 -.474E+02 0.121E+02   0.106E+03 0.482E+02 -.116E+02   0.199E+01 -.776E+00 -.515E+00   -.220E-03 0.859E-04 -.959E-03
   -.959E+02 0.699E+02 0.184E+01   0.956E+02 -.677E+02 -.180E+01   0.333E+00 -.211E+01 -.381E-01   0.283E-04 -.329E-03 -.499E-03
   -.909E+02 0.589E+02 -.737E+01   0.906E+02 -.572E+02 0.628E+01   0.235E+00 -.177E+01 0.108E+01   -.437E-04 0.901E-04 0.118E-02
   -.972E+02 0.771E+02 0.209E+02   0.971E+02 -.750E+02 -.202E+02   0.103E+00 -.205E+01 -.749E+00   -.279E-03 -.379E-03 -.981E-03
   0.890E+02 -.736E+02 -.148E+01   -.888E+02 0.715E+02 0.122E+01   -.228E+00 0.212E+01 0.265E+00   -.178E-03 -.365E-03 -.508E-03
   0.117E+03 -.482E+02 -.475E+00   -.114E+03 0.462E+02 0.703E+00   -.287E+01 0.200E+01 -.230E+00   0.143E-03 0.531E-04 0.118E-02
   0.954E+02 -.696E+02 0.865E+01   -.951E+02 0.675E+02 -.815E+01   -.322E+00 0.211E+01 -.496E+00   -.896E-04 -.354E-03 -.841E-03
   -.109E+02 -.118E+03 0.293E+01   0.926E+01 0.117E+03 -.283E+01   0.162E+01 0.135E+01 -.922E-01   0.224E-03 0.144E-03 -.460E-03
   0.425E+01 -.107E+03 -.737E+01   -.533E+01 0.105E+03 0.657E+01   0.104E+01 0.147E+01 0.792E+00   0.607E-03 0.146E-03 0.105E-02
   -.827E+01 -.119E+03 0.243E+02   0.663E+01 0.118E+03 -.235E+02   0.164E+01 0.119E+01 -.796E+00   0.395E-03 -.814E-04 -.106E-02
   0.149E+02 0.112E+03 -.734E+01   -.131E+02 -.111E+03 0.684E+01   -.173E+01 -.129E+01 0.498E+00   0.215E-03 0.844E-05 -.435E-03
   -.370E+02 0.117E+03 0.107E+00   0.361E+02 -.114E+03 -.109E+00   0.832E+00 -.330E+01 0.107E-02   0.100E-02 0.436E-03 0.136E-02
   0.119E+02 0.118E+03 0.866E+01   -.102E+02 -.116E+03 -.817E+01   -.163E+01 -.131E+01 -.483E+00   0.395E-03 0.206E-03 -.779E-03
   0.213E+01 0.693E+01 -.642E+02   -.183E+01 -.690E+01 0.638E+02   -.301E+00 -.291E-01 0.468E+00   -.103E-03 -.129E-03 0.452E-03
   -.134E+02 0.155E+01 -.365E+02   0.131E+02 -.161E+01 0.373E+02   0.356E+00 0.427E-01 -.782E+00   0.188E-03 -.219E-03 -.567E-03
   0.185E+01 0.860E+00 -.506E+02   -.179E+01 -.847E+00 0.510E+02   -.601E-01 -.171E-01 -.372E+00   -.111E-04 -.879E-04 -.507E-03
   0.315E+01 0.153E+02 0.384E+02   -.305E+01 -.150E+02 -.392E+02   -.111E+00 -.344E+00 0.758E+00   -.702E-05 0.808E-04 0.114E-03
   0.297E+01 -.855E+01 0.658E+02   -.325E+01 0.855E+01 -.649E+02   0.276E+00 -.443E-02 -.904E+00   -.151E-03 -.123E-03 -.191E-03
   -.618E+00 -.535E+00 0.533E+02   0.627E+00 0.532E+00 -.532E+02   -.989E-02 0.441E-02 -.840E-01   -.526E-04 0.898E-04 -.402E-03
   0.477E+01 0.101E+01 -.628E+02   -.463E+01 -.101E+01 0.626E+02   -.141E+00 0.132E-02 0.215E+00   -.101E-04 -.212E-05 -.809E-03
   0.891E+01 -.197E+02 -.554E+02   -.922E+01 0.194E+02 0.547E+02   0.304E+00 0.275E+00 0.638E+00   -.118E-04 -.311E-03 0.295E-02
   0.279E+01 -.264E+00 -.404E+02   -.274E+01 0.264E+00 0.413E+02   -.511E-01 -.774E-02 -.902E+00   -.134E-03 0.538E-04 -.153E-02
   -.621E+01 0.329E+01 0.427E+02   0.616E+01 -.327E+01 -.431E+02   0.483E-01 -.194E-01 0.455E+00   -.936E-04 0.112E-04 -.821E-03
   -.152E+02 0.257E+02 0.386E+02   0.152E+02 -.255E+02 -.395E+02   0.399E-01 -.176E+00 0.930E+00   0.115E-03 -.344E-03 0.321E-02
   -.379E+01 -.145E+01 0.672E+02   0.368E+01 0.147E+01 -.666E+02   0.105E+00 -.202E-01 -.615E+00   0.958E-04 -.139E-03 -.175E-02
   0.102E+02 0.410E+02 0.295E+00   -.113E+02 -.403E+02 -.148E+00   0.101E+01 -.737E+00 -.145E+00   -.393E-04 -.301E-03 -.225E-03
   0.849E+01 0.333E+02 0.988E+01   -.963E+01 -.327E+02 -.983E+01   0.115E+01 -.583E+00 -.647E-01   -.356E-03 -.254E-03 0.112E-02
   0.851E+01 0.440E+02 -.905E+00   -.950E+01 -.431E+02 0.136E+01   0.996E+00 -.818E+00 -.448E+00   -.496E-04 -.386E-03 -.728E-03
   -.670E+01 -.432E+02 -.221E-01   0.770E+01 0.424E+02 -.104E+00   -.996E+00 0.855E+00 0.122E+00   0.314E-04 -.264E-03 -.272E-03
   -.201E+02 -.345E+02 -.310E+01   0.219E+02 0.334E+02 0.301E+01   -.180E+01 0.108E+01 0.845E-01   -.534E-03 -.284E-03 0.794E-03
   -.979E+01 -.413E+02 0.133E+01   0.108E+02 0.405E+02 -.935E+00   -.103E+01 0.792E+00 -.387E+00   -.792E-05 -.387E-03 -.510E-03
   -.409E+02 -.130E+02 0.409E+00   0.408E+02 0.117E+02 -.265E+00   0.160E+00 0.128E+01 -.140E+00   0.273E-03 0.181E-03 -.303E-03
   -.410E+02 -.128E+02 0.560E+01   0.408E+02 0.116E+02 -.597E+01   0.136E+00 0.120E+01 0.366E+00   0.534E-03 0.169E-03 0.954E-03
   -.432E+02 -.137E+02 -.114E+01   0.428E+02 0.125E+02 0.181E+01   0.304E+00 0.116E+01 -.654E+00   0.498E-03 0.352E-03 -.816E-03
   0.410E+02 0.144E+02 0.169E+01   -.407E+02 -.132E+02 -.170E+01   -.280E+00 -.126E+01 0.339E-02   0.275E-03 0.289E-03 -.280E-03
   0.492E+02 0.168E+01 0.289E+00   -.492E+02 0.460E+00 -.188E+00   -.899E-01 -.215E+01 -.113E+00   0.659E-03 -.424E-04 0.945E-03
   0.413E+02 0.123E+02 0.763E+00   -.411E+02 -.110E+02 -.436E+00   -.178E+00 -.131E+01 -.325E+00   0.328E-03 0.197E-03 -.449E-03
   0.315E+02 -.281E+02 -.136E+01   -.304E+02 0.286E+02 0.152E+01   -.113E+01 -.512E+00 -.156E+00   -.197E-03 0.192E-03 -.267E-03
   0.309E+02 -.248E+02 -.406E+01   -.303E+02 0.251E+02 0.353E+01   -.641E+00 -.293E+00 0.533E+00   -.144E-03 0.308E-03 0.722E-03
   0.320E+02 -.337E+02 0.202E+01   -.308E+02 0.341E+02 -.140E+01   -.119E+01 -.414E+00 -.620E+00   -.518E-03 0.184E-03 -.577E-03
   -.302E+02 0.282E+02 0.151E+00   0.289E+02 -.288E+02 -.259E+00   0.128E+01 0.593E+00 0.103E+00   -.191E-03 0.167E-03 -.230E-03
   -.196E+02 0.131E+02 0.935E+01   0.190E+02 -.142E+02 -.817E+01   0.606E+00 0.106E+01 -.119E+01   -.139E-03 0.605E-03 0.898E-03
   -.319E+02 0.288E+02 0.768E+00   0.307E+02 -.293E+02 -.314E+00   0.122E+01 0.472E+00 -.448E+00   -.320E-03 0.220E-03 -.555E-03
   0.118E+01 0.198E+01 -.752E+02   -.131E+01 -.227E+01 0.830E+02   0.126E+00 0.277E+00 -.784E+01   0.129E-04 -.913E-06 0.355E-04
   -.505E+01 -.155E+02 -.719E+02   0.615E+01 0.187E+02 0.792E+02   -.110E+01 -.309E+01 -.736E+01   0.120E-03 0.250E-03 -.345E-03
   -.123E+00 0.237E+00 -.754E+02   0.135E+00 -.272E+00 0.832E+02   -.123E-01 0.323E-01 -.785E+01   0.528E-05 -.424E-05 -.808E-04
   0.252E+00 0.765E+00 -.753E+02   -.288E+00 -.848E+00 0.832E+02   0.335E-01 0.793E-01 -.786E+01   0.736E-05 -.139E-04 -.850E-04
   -.998E+01 -.241E+02 0.484E+02   0.118E+02 0.292E+02 -.536E+02   -.181E+01 -.490E+01 0.522E+01   0.151E-05 -.981E-04 0.346E-03
   0.745E-01 0.858E+00 -.742E+02   -.704E-01 -.942E+00 0.820E+02   -.797E-02 0.778E-01 -.784E+01   0.919E-05 -.368E-05 -.148E-03
   0.140E+02 0.284E+02 -.605E+02   -.159E+02 -.327E+02 0.666E+02   0.200E+01 0.451E+01 -.608E+01   0.999E-05 -.206E-04 0.439E-03
 -----------------------------------------------------------------------------------------------
   -.216E+01 -.127E+02 -.124E+03   0.178E-14 -.455E-12 0.199E-12   0.216E+01 0.127E+02 0.124E+03   0.171E-02 -.557E-02 -.415E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84566      0.70605      0.42771        -0.000548     -0.001989      0.004083
      2.69690      0.61666      7.40475         0.019419      0.002897     -0.008372
      2.84555      0.68779     14.24473         0.005563     -0.004161      0.005405
      1.89687      7.54543      6.38594         0.004960     -0.007398     -0.004003
      2.04816      7.56948     13.26870         0.021571     -0.006827      0.001012
      1.89322      7.55933     20.20783         0.005763     -0.003449      0.003037
      7.57138      2.12708      0.44108        -0.000248      0.001599      0.004614
      7.69403      2.08637      7.41599        -0.009552      0.007693     -0.005685
      7.49808      2.12381     14.27148        -0.013464      0.008746      0.006035
     -2.65967      6.12990      6.35702        -0.012171      0.002230      0.003401
     -2.85535      6.22550     13.24175        -0.009274      0.002297     -0.003107
     -2.71225      6.14277     20.19491        -0.003796      0.003097      0.001867
      3.95384      5.46853      0.42214        -0.003661     -0.004610      0.002016
      3.95296      5.40073      7.32958        -0.012855     -0.033164     -0.001990
      3.93499      5.38526     14.22272        -0.008159     -0.027900     -0.012969
      0.84175      2.93616      6.42871        -0.005779     -0.005679     -0.000836
      0.77584      2.71979     13.33899        -0.008508      0.016138      0.021164
      0.83864      2.89257     20.22169        -0.002698      0.005135      0.007655
      1.94060      7.62540      3.88994        -0.008731     -0.008703     -0.006074
      1.92824      7.55080     10.77731         0.025846      0.003223      0.000101
      1.92801      7.59280     17.70637        -0.002809     -0.004885     -0.001678
      2.93124      0.74155      2.93017         0.000455     -0.005007      0.000827
      3.00809      0.74026      9.88742         0.013708     -0.014467     -0.006520
      2.89790      0.69796     16.74679         0.008055     -0.014126     -0.000286
     -2.71447      6.16411      3.85857         0.004934     -0.003341     -0.001860
     -2.72190      6.16784     10.75368        -0.019819      0.008806     -0.006465
     -2.73717      6.15110     17.69210         0.002415      0.002183     -0.003074
      7.47016      2.16991      2.94067        -0.001490     -0.000027      0.001135
      7.34915      2.20224      9.88682        -0.007765     -0.006455     -0.006984
      7.45898      2.15905     16.76980         0.001263      0.005804     -0.000927
      0.83659      2.74396      3.92575        -0.006964     -0.003621     -0.001830
      0.75180      2.48925     10.89071        -0.004232     -0.070748      0.022623
      0.82036      2.81125     17.72299        -0.004706     -0.003457      0.002927
      3.97015      5.43152      2.92438        -0.003660      0.004052     -0.001153
      3.96545      5.44011      9.84012         0.002068     -0.018556     -0.003040
      3.95448      5.43475     16.73151        -0.008609      0.015873     -0.017942
     -0.82891      4.04036      1.69392         0.003234      0.005236      0.004195
     -0.83607      4.03864      8.69054         0.005574     -0.003254      0.009241
     -0.85360      4.02176     15.50482         0.004513      0.014105      0.002484
      5.64162      4.26964      5.10447         0.002561      0.004256     -0.003110
      5.65688      4.22033     12.00506         0.010779     -0.005210     -0.002516
      5.62636      4.25466     18.94187         0.005473      0.009161     -0.000770
      1.72310      5.54590      1.68208        -0.009698     -0.000776      0.001030
      1.72238      5.56939      8.59650        -0.008613     -0.000276      0.003916
      1.71118      5.52041     15.48829        -0.017012     -0.004654     -0.008323
      3.07095      2.74960      5.15400        -0.011955     -0.002321     -0.003344
      3.03384      2.67110     12.06295        -0.015225     -0.037075      0.011416
      3.06955      2.75612     18.94591        -0.011990      0.001837      0.004694
     -0.84743      7.01245      1.65949         0.001055     -0.009607     -0.000187
     -0.83707      7.00308      8.58516         0.021124     -0.008510     -0.013631
     -0.86774      6.97883     15.46872         0.010049     -0.018744     -0.005032
      5.67481      1.31283      5.17473         0.000012     -0.013508     -0.001139
      5.65565      1.25262     12.06259         0.014548     -0.011935      0.005771
      5.64471      1.28857     18.96238         0.002409     -0.013559      0.005390
      5.04095      1.05084      1.62030        -0.003261     -0.004218      0.001253
      4.99039      1.06384      8.42012         0.007971     -0.000068     -0.003435
      5.02563      1.01838     15.44983         0.000604     -0.008147      0.006589
     -0.23936      7.27943      5.11437        -0.005866     -0.007443      0.005378
     -0.15273      7.18875     12.11941         0.016060     -0.007586     -0.004078
     -0.24372      7.24964     18.92845        -0.002902     -0.006329      0.006887
      6.16314      3.85246      1.62522         0.001340     -0.001586      0.003385
      6.16712      3.84522      8.45412        -0.000379      0.000544      0.002008
      6.13796      3.85524     15.46606        -0.001350      0.001961      0.014691
     -1.34767      4.43149      5.08253        -0.000605     -0.003211      0.009018
     -1.37408      4.53610     12.09211         0.002379      0.010663     -0.015528
     -1.36624      4.44388     18.93157         0.002441     -0.000767      0.002811
      3.16389      3.42198      1.65950        -0.001054      0.001920      0.006347
      3.10638      3.41081      8.62640        -0.017008     -0.011043      0.013286
      3.14403      3.39047     15.50796        -0.000995     -0.001638      0.020710
      1.62664      4.86969      5.05317        -0.005534     -0.001346      0.000049
      1.52798      4.70399     11.95997         0.001215     -0.028893     -0.042949
      1.62769      4.87837     18.90961        -0.000631      0.003731     -0.001068
      0.01398      0.01452      1.90539        -0.000857     -0.001033     -0.003472
      4.71525      8.16578      8.89664         0.006250      0.018829     -0.098843
      4.76806      8.27603     15.73091        -0.000085      0.000476      0.016173
      0.01193     -0.00244      5.37460        -0.004757     -0.005821      0.006404
      9.57898      0.06736     12.08262         0.039527      0.085738     -0.025711
      0.00630      0.01070     19.16722        -0.000274      0.000547     -0.003746
      1.20502      2.08605      1.67178         0.000867     -0.002487      0.003177
      1.12209      1.99587      8.57327         0.006163     -0.000680     -0.018447
      1.19962      2.05639     15.56774         0.005003     -0.009490      0.011978
      3.58081      6.21033      5.09176        -0.002659     -0.007142      0.000907
      3.50496      6.02929     12.04616         0.009858      0.001311     -0.014935
      3.58461      6.20908     18.95368         0.002199     -0.002479     -0.000033
      7.17245      0.01625      1.65935        -0.000867      0.000033      0.001373
      7.10994      0.01730      8.52599         0.001579     -0.006562     -0.013596
      7.16597      0.00396     15.52832         0.003833      0.002503      0.005584
      2.39307      0.01640      5.08964        -0.003787     -0.002812      0.002315
      2.64514     -0.01049     12.03994         0.005037     -0.000030     -0.001226
      2.40045      0.00584     18.95962         0.000678     -0.000238      0.004347
     -3.57027      6.21444      1.64785        -0.002468     -0.001993      0.001951
     -3.50103      6.19333      8.48453        -0.038615     -0.007198     -0.006078
      5.96157      6.21519     15.50863        -0.003996      0.001109      0.000964
     -1.18647      2.06716      5.10739        -0.005617     -0.004876      0.003118
      8.02084      2.29139     12.06367        -0.045633      0.005954      0.000811
     -1.19182      2.08299     18.96986        -0.002130     -0.000279      0.005361
      0.03364      5.50114      6.82660        -0.002577     -0.007023      0.000489
      0.02125      5.46421     13.82835         0.004407     -0.017225     -0.007554
      0.01847      5.51888     20.68918         0.000323     -0.004199      0.003536
      4.74107      2.85673      6.79224        -0.006093     -0.000872     -0.001250
      4.73872      2.77087     13.79215        -0.005324     -0.001617      0.011021
      4.77351      2.78332     20.66382        -0.001196      0.001208      0.003762
      4.80115      2.75692      3.38298        -0.000501     -0.005204      0.002367
      4.76099      2.72032     10.25419        -0.004520     -0.009973     -0.002243
      4.79131      2.74781     17.25572         0.002027     -0.007516      0.008331
     -0.00060      5.56192      3.36356        -0.004354     -0.000099      0.003305
     -0.00343      5.58503     10.27906        -0.003803      0.007713     -0.008930
     -0.01096      5.52795     17.23494        -0.000379      0.000649      0.001873
      3.68765      0.27042      1.65859        -0.001362      0.011177      0.001355
      3.66177      0.25512      8.56142         0.011834      0.009941     -0.009944
      3.67247      0.23879     15.48664         0.004963      0.014863      0.009112
      1.11884      8.05000      5.13707        -0.003485      0.009667     -0.003859
      1.18317      8.00178     12.05988         0.015688      0.010227     -0.001779
      1.10963      8.02969     18.95591        -0.000851      0.015897      0.004605
      7.51459      3.06948      1.67522        -0.012585     -0.007510      0.004054
      7.51120      3.06704      8.59985        -0.015699     -0.009546     -0.002380
      7.48208      3.06352     15.51465        -0.027836     -0.011033      0.014243
     -2.69156      5.22585      5.09421        -0.017176     -0.011273      0.000000
     -2.75472      5.27867     12.02290        -0.015478     -0.004737     -0.010323
     -2.71818      5.22704     18.94412        -0.017186     -0.009987      0.001091
      3.16738      4.98451      1.67315         0.009544     -0.007315      0.001856
      3.15184      4.97341      8.59011         0.004601     -0.020984      0.002980
      3.15294      4.95207     15.50069         0.020070     -0.014395      0.004268
      1.62308      3.30882      5.13640         0.007151     -0.011090     -0.004905
      1.55584      3.14257     12.06588         0.007472     -0.033581     -0.001565
      1.62448      3.31696     18.95530         0.016499     -0.007538      0.005837
     -4.77968      8.23491      6.35244        -0.009135     -0.008619      0.003279
      0.17067      0.47199     12.96840        -0.002879      0.037179     -0.024465
      0.00783      0.00637     20.14619        -0.000972     -0.002685      0.002827
      0.00986      0.00429      2.88359        -0.002503     -0.002823      0.003041
      0.27944      0.76159     11.40416         0.058279      0.174893      0.028481
      4.76937      8.26704     16.71053        -0.003856     -0.006553      0.014711
      4.46643      7.60197      9.65726         0.071851      0.183684      0.035849
 -----------------------------------------------------------------------------------
    total drift:                                0.002211     -0.005528     -0.002362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.53912394 eV

  energy  without entropy=     -941.53912394  energy(sigma->0) =     -941.53912394
 
 d Force = 0.4898513E-02[ 0.477E-02, 0.503E-02]  d Energy = 0.4909724E-02-0.112E-04
 d Force =-0.2937062E+00[-0.296E+00,-0.292E+00]  d Ewald  =-0.2937048E+00-0.134E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79900     -4.50490     -0.31543
     -4.50490    -51.35247     -0.89800
     -0.31543     -0.89800    -49.07582
  FORCES: max atom, RMS     0.200469    0.032021
  FORCE total and by dimension    0.369281    0.183684
  Stress total and by dimension   86.424852   51.352471
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.658E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.3709
 eigenvalue spectrum of G is  0.5900  2.1519


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61461.65 KBytes
  max/ min on nodes  :       5756.71       4785.83

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.09: real time   10.14


----------------------------------------- Iteration   59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.2237674E-02  (-0.1143664E-01)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756584 magnetization 

 Broyden mixing:
  rms(total) = 0.11576E-01    rms(broyden)= 0.11539E-01
  rms(prec ) = 0.11716E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.00571393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86905845
  PAW double counting   =    101758.26374608  -101754.57759565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.82143973
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54136169 eV

  energy without entropy =     -941.54136169  energy(sigma->0) =     -941.54136169


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2645435E-03  (-0.3143901E-03)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756700 magnetization 

 Broyden mixing:
  rms(total) = 0.44120E-02    rms(broyden)= 0.44018E-02
  rms(prec ) = 0.46334E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0846
  1.0846

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.01925488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86994233
  PAW double counting   =    101758.44281294  -101754.75599186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80971786
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54162623 eV

  energy without entropy =     -941.54162623  energy(sigma->0) =     -941.54162623


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.26

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) : 0.3761129E-04  (-0.1008858E-04)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756617 magnetization 

 Broyden mixing:
  rms(total) = 0.24382E-02    rms(broyden)= 0.24367E-02
  rms(prec ) = 0.25739E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6036
  0.9979  2.2092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.02412534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87020783
  PAW double counting   =    101758.44510146  -101754.75783221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80552345
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54158862 eV

  energy without entropy =     -941.54158862  energy(sigma->0) =     -941.54158862


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4133
 total energy-change (2. order) : 0.7817638E-05  (-0.7264470E-05)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756562 magnetization 

 Broyden mixing:
  rms(total) = 0.63293E-03    rms(broyden)= 0.63161E-03
  rms(prec ) = 0.68233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4394
  2.1887  1.0647  1.0647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.02855388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87041627
  PAW double counting   =    101758.40275693  -101754.71502246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80176075
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54158080 eV

  energy without entropy =     -941.54158080  energy(sigma->0) =     -941.54158080


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4342
 total energy-change (2. order) : 0.1563516E-05  (-0.7021173E-06)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756460 magnetization 

 Broyden mixing:
  rms(total) = 0.29615E-03    rms(broyden)= 0.29584E-03
  rms(prec ) = 0.31447E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3973
  2.4026  0.9717  1.1074  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.02956372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87049731
  PAW double counting   =    101758.38600100  -101754.69827917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80081775
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54157924 eV

  energy without entropy =     -941.54157924  energy(sigma->0) =     -941.54157924


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   59(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.82: real time    0.82

 eigenvalue-minimisations  :  2475
 total energy-change (2. order) : 0.2507295E-07  (-0.7720042E-07)
 number of electron     864.0000008 magnetization 
 augmentation part      122.8756460 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.33781738
  -Hartree energ DENC   =    -17304.02965792
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87051109
  PAW double counting   =    101758.37124850  -101754.68348790
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80077608
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54157921 eV

  energy without entropy =     -941.54157921  energy(sigma->0) =     -941.54157921


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2417       2 -71.5691       3 -71.5857       4 -71.3410       5 -71.8329
       6 -71.2524       7 -71.2290       8 -71.5457       9 -71.6462      10 -71.3593
      11 -71.7368      12 -71.2535      13 -71.2433      14 -71.5036      15 -71.6328
      16 -71.3159      17 -71.8195      18 -71.2521      19 -71.2937      20 -71.8272
      21 -71.3354      22 -71.2162      23 -71.6172      24 -71.4646      25 -71.3234
      26 -71.7579      27 -71.3260      28 -71.2063      29 -71.6766      30 -71.4836
      31 -71.2859      32 -72.0150      33 -71.3533      34 -71.2147      35 -71.6366
      36 -71.4771      37 -71.4471      38 -71.8062      39 -71.7758      40 -71.5707
      41 -72.0733      42 -71.5309      43 -71.4502      44 -71.7284      45 -71.7946
      46 -71.5755      47 -72.0221      48 -71.5367      49 -71.4571      50 -71.8048
      51 -71.7535      52 -71.5382      53 -72.1394      54 -71.5300      55 -71.4365
      56 -71.7957      57 -71.7250      58 -71.5144      59 -72.1793      60 -71.5013
      61 -71.4250      62 -71.7864      63 -71.7370      64 -71.5284      65 -72.0927
      66 -71.5004      67 -71.4345      68 -71.7174      69 -71.7539      70 -71.5288
      71 -72.1338      72 -71.5062      73 -70.9057      74 -71.2211      75 -71.1808
      76 -71.0061      77 -74.3616      78 -70.9707      79 -44.3170      80 -44.8418
      81 -44.5077      82 -44.4221      83 -45.2360      84 -44.3965      85 -44.3127
      86 -44.5957      87 -44.5748      88 -44.4254      89 -45.0004      90 -44.3761
      91 -44.3078      92 -44.6655      93 -44.5919      94 -44.4213      95 -45.1088
      96 -44.3727      97 -44.8688      98 -45.0428      99 -44.6475     100 -44.6871
     101 -45.0395     102 -44.5764     103 -44.6916     104 -45.1309     105 -44.7996
     106 -44.5790     107 -44.9954     108 -44.7303     109 -86.2720     110 -86.6261
     111 -86.5656     112 -86.3584     113 -86.9143     114 -86.3402     115 -86.2648
     116 -86.6345     117 -86.5890     118 -86.3760     119 -86.8420     120 -86.3385
     121 -86.2712     122 -86.5882     123 -86.5950     124 -86.3655     125 -86.9450
     126 -86.3461     127 -35.7198     128 -38.0143     129 -35.6814     130 -35.6342
     131 -37.5672     132 -35.8707     133 -36.0465
 
 
 
 E-fermi :   2.2787     XC(G=0): -10.0039     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3547      2.00000
      2     -36.2571      2.00000
      3     -36.2380      2.00000
      4     -36.1662      2.00000
      5     -36.1564      2.00000
      6     -36.1453      2.00000
      7     -36.1189      2.00000
      8     -35.9747      2.00000
      9     -35.9513      2.00000
     10     -35.9125      2.00000
     11     -35.8489      2.00000
     12     -35.8188      2.00000
     13     -35.7975      2.00000
     14     -35.7921      2.00000
     15     -35.7593      2.00000
     16     -35.7262      2.00000
     17     -35.7164      2.00000
     18     -35.7018      2.00000
     19     -35.6981      2.00000
     20     -35.6950      2.00000
     21     -35.6418      2.00000
     22     -35.5489      2.00000
     23     -35.5460      2.00000
     24     -35.5433      2.00000
     25     -35.5205      2.00000
     26     -35.5014      2.00000
     27     -35.4979      2.00000
     28     -35.4407      2.00000
     29     -35.4368      2.00000
     30     -35.4325      2.00000
     31     -19.1094      2.00000
     32     -18.6498      2.00000
     33     -18.5679      2.00000
     34     -18.4939      2.00000
     35     -18.3590      2.00000
     36     -18.3319      2.00000
     37     -18.3175      2.00000
     38     -18.2771      2.00000
     39     -18.2352      2.00000
     40     -18.2157      2.00000
     41     -18.1003      2.00000
     42     -18.0753      2.00000
     43     -18.0466      2.00000
     44     -18.0350      2.00000
     45     -18.0154      2.00000
     46     -18.0124      2.00000
     47     -17.9663      2.00000
     48     -17.8874      2.00000
     49     -17.8823      2.00000
     50     -17.6866      2.00000
     51     -17.5977      2.00000
     52     -17.5391      2.00000
     53     -17.5093      2.00000
     54     -17.5041      2.00000
     55     -17.4430      2.00000
     56     -17.4286      2.00000
     57     -17.3934      2.00000
     58     -17.3659      2.00000
     59     -17.3601      2.00000
     60     -17.3529      2.00000
     61     -17.3084      2.00000
     62     -17.2986      2.00000
     63     -17.2863      2.00000
     64     -17.2702      2.00000
     65     -17.2485      2.00000
     66     -17.2203      2.00000
     67     -17.2009      2.00000
     68     -17.1971      2.00000
     69     -17.1915      2.00000
     70     -17.1671      2.00000
     71     -17.1550      2.00000
     72     -17.1404      2.00000
     73     -17.1123      2.00000
     74     -17.1118      2.00000
     75     -17.0784      2.00000
     76     -17.0714      2.00000
     77     -17.0639      2.00000
     78     -17.0566      2.00000
     79     -17.0487      2.00000
     80     -17.0478      2.00000
     81     -17.0286      2.00000
     82     -17.0207      2.00000
     83     -17.0151      2.00000
     84     -16.9976      2.00000
     85     -16.9805      2.00000
     86     -16.9685      2.00000
     87     -16.9637      2.00000
     88     -16.9474      2.00000
     89     -16.9438      2.00000
     90     -16.9407      2.00000
     91     -16.9293      2.00000
     92     -16.9110      2.00000
     93     -16.9056      2.00000
     94     -16.8938      2.00000
     95     -16.8788      2.00000
     96     -16.8668      2.00000
     97     -16.8635      2.00000
     98     -16.8557      2.00000
     99     -16.8485      2.00000
    100     -16.8395      2.00000
    101     -16.8299      2.00000
    102     -16.8227      2.00000
    103     -16.8173      2.00000
    104     -16.7986      2.00000
    105     -16.7841      2.00000
    106     -16.7762      2.00000
    107     -16.7657      2.00000
    108     -16.7631      2.00000
    109     -16.7573      2.00000
    110     -16.7496      2.00000
    111     -16.7338      2.00000
    112     -16.7184      2.00000
    113     -16.6981      2.00000
    114     -16.6936      2.00000
    115     -16.6910      2.00000
    116     -16.6806      2.00000
    117     -16.6756      2.00000
    118     -16.6736      2.00000
    119     -16.6619      2.00000
    120     -16.6587      2.00000
    121     -16.6400      2.00000
    122     -16.6294      2.00000
    123     -16.6024      2.00000
    124     -16.5992      2.00000
    125     -16.5801      2.00000
    126     -16.5749      2.00000
    127     -16.5632      2.00000
    128     -16.5607      2.00000
    129     -16.5491      2.00000
    130     -16.5439      2.00000
    131     -16.5405      2.00000
    132     -16.4741      2.00000
    133     -16.4681      2.00000
    134     -16.4496      2.00000
    135     -16.4312      2.00000
    136     -16.4286      2.00000
    137     -16.4034      2.00000
    138     -16.3508      2.00000
    139     -16.3449      2.00000
    140     -15.7668      2.00000
    141     -15.7001      2.00000
    142     -15.6872      2.00000
    143     -15.6688      2.00000
    144     -15.5728      2.00000
    145     -15.5126      2.00000
    146     -15.4772      2.00000
    147     -15.4550      2.00000
    148     -15.4168      2.00000
    149     -15.4042      2.00000
    150     -15.3878      2.00000
    151     -15.3675      2.00000
    152     -15.3648      2.00000
    153     -15.3570      2.00000
    154     -15.3476      2.00000
    155     -15.3097      2.00000
    156     -15.2868      2.00000
    157     -15.2771      2.00000
    158     -15.2428      2.00000
    159     -15.2318      2.00000
    160     -15.2023      2.00000
    161     -15.1995      2.00000
    162     -15.1879      2.00000
    163     -15.1804      2.00000
    164     -15.1779      2.00000
    165     -15.1670      2.00000
    166     -15.1557      2.00000
    167     -15.1466      2.00000
    168     -15.1339      2.00000
    169     -15.1262      2.00000
    170     -15.0965      2.00000
    171     -15.0906      2.00000
    172     -15.0691      2.00000
    173     -15.0601      2.00000
    174     -15.0579      2.00000
    175     -15.0214      2.00000
    176     -14.9854      2.00000
    177     -14.9714      2.00000
    178     -14.9680      2.00000
    179     -14.9558      2.00000
    180     -14.9508      2.00000
    181     -14.9403      2.00000
    182     -14.9332      2.00000
    183     -14.9315      2.00000
    184     -14.9299      2.00000
    185     -14.8941      2.00000
    186     -14.8552      2.00000
    187     -14.8530      2.00000
    188     -14.8397      2.00000
    189     -14.8353      2.00000
    190     -14.8280      2.00000
    191     -14.7840      2.00000
    192     -14.7629      2.00000
    193     -14.7588      2.00000
    194     -14.7449      2.00000
    195     -14.7280      2.00000
    196     -14.5728      2.00000
    197     -14.5380      2.00000
    198     -14.4546      2.00000
    199      -6.7892      2.00000
    200      -5.5218      2.00000
    201      -5.2803      2.00000
    202      -5.2115      2.00000
    203      -5.1628      2.00000
    204      -5.1156      2.00000
    205      -4.9874      2.00000
    206      -4.9552      2.00000
    207      -4.9428      2.00000
    208      -4.9254      2.00000
    209      -4.9122      2.00000
    210      -4.8159      2.00000
    211      -4.7374      2.00000
    212      -4.7308      2.00000
    213      -4.6798      2.00000
    214      -4.6698      2.00000
    215      -4.6454      2.00000
    216      -4.5917      2.00000
    217      -4.5880      2.00000
    218      -3.6550      2.00000
    219      -3.3523      2.00000
    220      -3.3220      2.00000
    221      -3.2310      2.00000
    222      -3.1661      2.00000
    223      -3.0875      2.00000
    224      -3.0820      2.00000
    225      -3.0667      2.00000
    226      -3.0640      2.00000
    227      -3.0318      2.00000
    228      -3.0073      2.00000
    229      -2.9545      2.00000
    230      -2.9363      2.00000
    231      -2.9108      2.00000
    232      -2.8930      2.00000
    233      -2.8597      2.00000
    234      -2.8505      2.00000
    235      -2.8369      2.00000
    236      -2.8356      2.00000
    237      -2.8189      2.00000
    238      -2.8098      2.00000
    239      -2.7909      2.00000
    240      -2.7824      2.00000
    241      -2.7595      2.00000
    242      -2.7486      2.00000
    243      -2.7286      2.00000
    244      -2.7164      2.00000
    245      -2.6664      2.00000
    246      -2.6628      2.00000
    247      -2.6542      2.00000
    248      -2.6346      2.00000
    249      -2.6284      2.00000
    250      -2.6132      2.00000
    251      -2.6031      2.00000
    252      -2.5684      2.00000
    253      -2.5579      2.00000
    254      -2.5333      2.00000
    255      -2.5300      2.00000
    256      -2.5217      2.00000
    257      -2.4736      2.00000
    258      -2.4615      2.00000
    259      -2.4488      2.00000
    260      -2.4416      2.00000
    261      -2.3679      2.00000
    262      -2.3577      2.00000
    263      -2.3515      2.00000
    264      -2.3477      2.00000
    265      -2.3331      2.00000
    266      -2.3124      2.00000
    267      -2.2954      2.00000
    268      -2.2861      2.00000
    269      -2.2847      2.00000
    270      -2.2063      2.00000
    271      -2.1968      2.00000
    272      -2.1910      2.00000
    273      -2.1675      2.00000
    274      -2.1663      2.00000
    275      -2.1140      2.00000
    276      -1.9631      2.00000
    277      -1.6645      2.00000
    278      -1.6515      2.00000
    279      -1.3430      2.00000
    280      -1.2684      2.00000
    281      -1.1102      2.00000
    282      -1.0884      2.00000
    283      -1.0369      2.00000
    284      -1.0060      2.00000
    285      -0.9307      2.00000
    286      -0.9002      2.00000
    287      -0.8792      2.00000
    288      -0.8555      2.00000
    289      -0.8395      2.00000
    290      -0.8187      2.00000
    291      -0.7607      2.00000
    292      -0.7572      2.00000
    293      -0.7283      2.00000
    294      -0.7032      2.00000
    295      -0.6875      2.00000
    296      -0.6688      2.00000
    297      -0.6376      2.00000
    298      -0.6224      2.00000
    299      -0.6041      2.00000
    300      -0.5922      2.00000
    301      -0.5851      2.00000
    302      -0.5727      2.00000
    303      -0.5356      2.00000
    304      -0.5248      2.00000
    305      -0.5182      2.00000
    306      -0.5107      2.00000
    307      -0.4521      2.00000
    308      -0.4354      2.00000
    309      -0.4208      2.00000
    310      -0.4129      2.00000
    311      -0.4104      2.00000
    312      -0.3990      2.00000
    313      -0.3983      2.00000
    314      -0.3785      2.00000
    315      -0.3651      2.00000
    316      -0.3539      2.00000
    317      -0.3066      2.00000
    318      -0.2915      2.00000
    319      -0.2808      2.00000
    320      -0.2754      2.00000
    321      -0.2499      2.00000
    322      -0.2425      2.00000
    323      -0.2360      2.00000
    324      -0.2327      2.00000
    325      -0.1795      2.00000
    326      -0.1769      2.00000
    327      -0.1517      2.00000
    328      -0.1280      2.00000
    329      -0.1098      2.00000
    330      -0.1009      2.00000
    331      -0.0967      2.00000
    332      -0.0874      2.00000
    333      -0.0726      2.00000
    334      -0.0684      2.00000
    335      -0.0364      2.00000
    336       0.0001      2.00000
    337       0.0044      2.00000
    338       0.0188      2.00000
    339       0.0862      2.00000
    340       0.1074      2.00000
    341       0.1157      2.00000
    342       0.1254      2.00000
    343       0.1413      2.00000
    344       0.1569      2.00000
    345       0.1916      2.00000
    346       0.2083      2.00000
    347       0.2198      2.00000
    348       0.2341      2.00000
    349       0.2563      2.00000
    350       0.2628      2.00000
    351       0.2779      2.00000
    352       0.2882      2.00000
    353       0.3034      2.00000
    354       0.3171      2.00000
    355       0.3710      2.00000
    356       0.3724      2.00000
    357       0.4020      2.00000
    358       0.4044      2.00000
    359       0.4205      2.00000
    360       0.4316      2.00000
    361       0.4433      2.00000
    362       0.4489      2.00000
    363       0.5206      2.00000
    364       0.5226      2.00000
    365       0.5681      2.00000
    366       0.6471      2.00000
    367       0.6500      2.00000
    368       0.7603      2.00000
    369       0.7771      2.00000
    370       0.8491      2.00000
    371       0.8862      2.00000
    372       0.8935      2.00000
    373       0.9298      2.00000
    374       0.9625      2.00000
    375       0.9873      2.00000
    376       1.0073      2.00000
    377       1.0322      2.00000
    378       1.0390      2.00000
    379       1.0516      2.00000
    380       1.0863      2.00000
    381       1.1043      2.00000
    382       1.1217      2.00000
    383       1.1341      2.00000
    384       1.1531      2.00000
    385       1.1612      2.00000
    386       1.1660      2.00000
    387       1.2071      2.00000
    388       1.2220      2.00000
    389       1.2376      2.00000
    390       1.2469      2.00000
    391       1.2542      2.00000
    392       1.2703      2.00000
    393       1.2836      2.00000
    394       1.2879      2.00000
    395       1.3295      2.00000
    396       1.3466      2.00000
    397       1.3708      2.00000
    398       1.3955      2.00000
    399       1.4244      2.00000
    400       1.4364      2.00000
    401       1.4420      2.00000
    402       1.4587      2.00000
    403       1.4684      2.00000
    404       1.4726      2.00000
    405       1.4783      2.00000
    406       1.4978      2.00000
    407       1.5058      2.00000
    408       1.5392      2.00000
    409       1.5603      2.00000
    410       1.5673      2.00000
    411       1.5745      2.00000
    412       1.5866      2.00000
    413       1.5990      2.00000
    414       1.6048      2.00000
    415       1.6478      2.00000
    416       1.6506      2.00000
    417       1.6610      2.00000
    418       1.6877      2.00000
    419       1.7112      2.00000
    420       1.7405      2.00000
    421       1.7518      2.00000
    422       1.7800      2.00000
    423       1.8000      2.00000
    424       1.8179      2.00000
    425       1.8279      2.00000
    426       1.8788      2.00000
    427       1.9106      2.00000
    428       1.9135      2.00000
    429       1.9217      2.00000
    430       1.9888      2.00000
    431       1.9914      2.00000
    432       2.0074      2.00000
    433       6.8130      0.00000
    434       7.5942      0.00000
    435       7.7340      0.00000
    436       8.0642      0.00000
    437       8.1374      0.00000
    438       8.1783      0.00000
    439       8.2095      0.00000
    440       8.4141      0.00000
    441       8.4673      0.00000
    442       8.4901      0.00000
    443       8.5413      0.00000
    444       8.5440      0.00000
    445       8.5480      0.00000
    446       8.5703      0.00000
    447       8.5938      0.00000
    448       8.6184      0.00000
    449       8.6581      0.00000
    450       8.6771      0.00000
    451       8.7134      0.00000
    452       8.7419      0.00000
    453       8.7569      0.00000
    454       8.7691      0.00000
    455       8.8379      0.00000
    456       8.8497      0.00000
    457       8.8595      0.00000
    458       8.8910      0.00000
    459       8.9163      0.00000
    460       8.9348      0.00000
    461       8.9391      0.00000
    462       8.9496      0.00000
    463       8.9515      0.00000
    464       8.9716      0.00000
    465       8.9898      0.00000
    466       9.0059      0.00000
    467       9.0303      0.00000
    468       9.0642      0.00000
    469       9.0997      0.00000
    470       9.1385      0.00000
    471       9.1493      0.00000
    472       9.1550      0.00000
    473       9.1720      0.00000
    474       9.2006      0.00000
    475       9.2147      0.00000
    476       9.2264      0.00000
    477       9.2570      0.00000
    478       9.2726      0.00000
    479       9.2824      0.00000
    480       9.2885      0.00000
    481       9.3038      0.00000
    482       9.3120      0.00000
    483       9.3264      0.00000
    484       9.3368      0.00000
    485       9.3644      0.00000
    486       9.3772      0.00000
    487       9.4028      0.00000
    488       9.4386      0.00000
    489       9.4406      0.00000
    490       9.4492      0.00000
    491       9.4608      0.00000
    492       9.4773      0.00000
    493       9.4913      0.00000
    494       9.4958      0.00000
    495       9.5126      0.00000
    496       9.5203      0.00000
    497       9.5305      0.00000
    498       9.5481      0.00000
    499       9.5856      0.00000
    500       9.5944      0.00000
    501       9.5990      0.00000
    502       9.6258      0.00000
    503       9.6310      0.00000
    504       9.6466      0.00000
    505       9.6601      0.00000
    506       9.6682      0.00000
    507       9.6780      0.00000
    508       9.6982      0.00000
    509       9.7067      0.00000
    510       9.7324      0.00000
    511       9.7444      0.00000
    512       9.7542      0.00000
    513       9.7660      0.00000
    514       9.7700      0.00000
    515       9.7959      0.00000
    516       9.8046      0.00000
    517       9.8143      0.00000
    518       9.8361      0.00000
    519       9.8497      0.00000
    520       9.8569      0.00000
    521       9.8755      0.00000
    522       9.8932      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3547      2.00000
      2     -36.2571      2.00000
      3     -36.2380      2.00000
      4     -36.1662      2.00000
      5     -36.1564      2.00000
      6     -36.1453      2.00000
      7     -36.1189      2.00000
      8     -35.9747      2.00000
      9     -35.9513      2.00000
     10     -35.9125      2.00000
     11     -35.8489      2.00000
     12     -35.8188      2.00000
     13     -35.7975      2.00000
     14     -35.7921      2.00000
     15     -35.7593      2.00000
     16     -35.7262      2.00000
     17     -35.7164      2.00000
     18     -35.7018      2.00000
     19     -35.6981      2.00000
     20     -35.6950      2.00000
     21     -35.6418      2.00000
     22     -35.5489      2.00000
     23     -35.5460      2.00000
     24     -35.5433      2.00000
     25     -35.5205      2.00000
     26     -35.5014      2.00000
     27     -35.4979      2.00000
     28     -35.4407      2.00000
     29     -35.4368      2.00000
     30     -35.4325      2.00000
     31     -19.1221      2.00000
     32     -18.6772      2.00000
     33     -18.5305      2.00000
     34     -18.4563      2.00000
     35     -18.3842      2.00000
     36     -18.3378      2.00000
     37     -18.3170      2.00000
     38     -18.2693      2.00000
     39     -18.2320      2.00000
     40     -18.1935      2.00000
     41     -18.1164      2.00000
     42     -18.0976      2.00000
     43     -18.0562      2.00000
     44     -18.0358      2.00000
     45     -18.0095      2.00000
     46     -17.9968      2.00000
     47     -17.9757      2.00000
     48     -17.9075      2.00000
     49     -17.8553      2.00000
     50     -17.6408      2.00000
     51     -17.6365      2.00000
     52     -17.5319      2.00000
     53     -17.4976      2.00000
     54     -17.4908      2.00000
     55     -17.4619      2.00000
     56     -17.4458      2.00000
     57     -17.3905      2.00000
     58     -17.3736      2.00000
     59     -17.3374      2.00000
     60     -17.3292      2.00000
     61     -17.3257      2.00000
     62     -17.3005      2.00000
     63     -17.2848      2.00000
     64     -17.2513      2.00000
     65     -17.2326      2.00000
     66     -17.2224      2.00000
     67     -17.2065      2.00000
     68     -17.1945      2.00000
     69     -17.1867      2.00000
     70     -17.1718      2.00000
     71     -17.1609      2.00000
     72     -17.1544      2.00000
     73     -17.1269      2.00000
     74     -17.1036      2.00000
     75     -17.0918      2.00000
     76     -17.0832      2.00000
     77     -17.0691      2.00000
     78     -17.0562      2.00000
     79     -17.0548      2.00000
     80     -17.0400      2.00000
     81     -17.0273      2.00000
     82     -17.0181      2.00000
     83     -17.0144      2.00000
     84     -16.9982      2.00000
     85     -16.9828      2.00000
     86     -16.9776      2.00000
     87     -16.9720      2.00000
     88     -16.9559      2.00000
     89     -16.9484      2.00000
     90     -16.9364      2.00000
     91     -16.9287      2.00000
     92     -16.9172      2.00000
     93     -16.9083      2.00000
     94     -16.8908      2.00000
     95     -16.8874      2.00000
     96     -16.8719      2.00000
     97     -16.8645      2.00000
     98     -16.8541      2.00000
     99     -16.8478      2.00000
    100     -16.8417      2.00000
    101     -16.8208      2.00000
    102     -16.8145      2.00000
    103     -16.8103      2.00000
    104     -16.7963      2.00000
    105     -16.7816      2.00000
    106     -16.7750      2.00000
    107     -16.7673      2.00000
    108     -16.7631      2.00000
    109     -16.7508      2.00000
    110     -16.7430      2.00000
    111     -16.7356      2.00000
    112     -16.7183      2.00000
    113     -16.7148      2.00000
    114     -16.7055      2.00000
    115     -16.6985      2.00000
    116     -16.6951      2.00000
    117     -16.6824      2.00000
    118     -16.6750      2.00000
    119     -16.6578      2.00000
    120     -16.6370      2.00000
    121     -16.6273      2.00000
    122     -16.6201      2.00000
    123     -16.6029      2.00000
    124     -16.5881      2.00000
    125     -16.5852      2.00000
    126     -16.5793      2.00000
    127     -16.5737      2.00000
    128     -16.5579      2.00000
    129     -16.5492      2.00000
    130     -16.5437      2.00000
    131     -16.5340      2.00000
    132     -16.4919      2.00000
    133     -16.4713      2.00000
    134     -16.4427      2.00000
    135     -16.4340      2.00000
    136     -16.4091      2.00000
    137     -16.3975      2.00000
    138     -16.3669      2.00000
    139     -16.3429      2.00000
    140     -15.7733      2.00000
    141     -15.7127      2.00000
    142     -15.6811      2.00000
    143     -15.6334      2.00000
    144     -15.5584      2.00000
    145     -15.5053      2.00000
    146     -15.4875      2.00000
    147     -15.4622      2.00000
    148     -15.4481      2.00000
    149     -15.4098      2.00000
    150     -15.3802      2.00000
    151     -15.3749      2.00000
    152     -15.3614      2.00000
    153     -15.3500      2.00000
    154     -15.3335      2.00000
    155     -15.3053      2.00000
    156     -15.2935      2.00000
    157     -15.2848      2.00000
    158     -15.2448      2.00000
    159     -15.2246      2.00000
    160     -15.2147      2.00000
    161     -15.2092      2.00000
    162     -15.1992      2.00000
    163     -15.1893      2.00000
    164     -15.1791      2.00000
    165     -15.1745      2.00000
    166     -15.1686      2.00000
    167     -15.1495      2.00000
    168     -15.1391      2.00000
    169     -15.1168      2.00000
    170     -15.0956      2.00000
    171     -15.0759      2.00000
    172     -15.0712      2.00000
    173     -15.0531      2.00000
    174     -15.0423      2.00000
    175     -15.0335      2.00000
    176     -15.0135      2.00000
    177     -15.0026      2.00000
    178     -14.9847      2.00000
    179     -14.9770      2.00000
    180     -14.9567      2.00000
    181     -14.9307      2.00000
    182     -14.9192      2.00000
    183     -14.9141      2.00000
    184     -14.8960      2.00000
    185     -14.8841      2.00000
    186     -14.8673      2.00000
    187     -14.8544      2.00000
    188     -14.8445      2.00000
    189     -14.8245      2.00000
    190     -14.7966      2.00000
    191     -14.7801      2.00000
    192     -14.7719      2.00000
    193     -14.7557      2.00000
    194     -14.7305      2.00000
    195     -14.7156      2.00000
    196     -14.5608      2.00000
    197     -14.5275      2.00000
    198     -14.4582      2.00000
    199      -6.7903      2.00000
    200      -5.4419      2.00000
    201      -5.3247      2.00000
    202      -5.2306      2.00000
    203      -5.0936      2.00000
    204      -5.0748      2.00000
    205      -5.0013      2.00000
    206      -4.9782      2.00000
    207      -4.9573      2.00000
    208      -4.9313      2.00000
    209      -4.8820      2.00000
    210      -4.8013      2.00000
    211      -4.7925      2.00000
    212      -4.7484      2.00000
    213      -4.7019      2.00000
    214      -4.6779      2.00000
    215      -4.6619      2.00000
    216      -4.6034      2.00000
    217      -4.5363      2.00000
    218      -3.7825      2.00000
    219      -3.4393      2.00000
    220      -3.3943      2.00000
    221      -3.2720      2.00000
    222      -3.1970      2.00000
    223      -3.1425      2.00000
    224      -3.1122      2.00000
    225      -3.1002      2.00000
    226      -3.0827      2.00000
    227      -3.0524      2.00000
    228      -3.0157      2.00000
    229      -2.9829      2.00000
    230      -2.9646      2.00000
    231      -2.9569      2.00000
    232      -2.9372      2.00000
    233      -2.9318      2.00000
    234      -2.9060      2.00000
    235      -2.8616      2.00000
    236      -2.8182      2.00000
    237      -2.7901      2.00000
    238      -2.7803      2.00000
    239      -2.7737      2.00000
    240      -2.7592      2.00000
    241      -2.7345      2.00000
    242      -2.7276      2.00000
    243      -2.7221      2.00000
    244      -2.7014      2.00000
    245      -2.6865      2.00000
    246      -2.6718      2.00000
    247      -2.6574      2.00000
    248      -2.6327      2.00000
    249      -2.6262      2.00000
    250      -2.5914      2.00000
    251      -2.5885      2.00000
    252      -2.5764      2.00000
    253      -2.5662      2.00000
    254      -2.5386      2.00000
    255      -2.5138      2.00000
    256      -2.4924      2.00000
    257      -2.4810      2.00000
    258      -2.4459      2.00000
    259      -2.4435      2.00000
    260      -2.4019      2.00000
    261      -2.3830      2.00000
    262      -2.3716      2.00000
    263      -2.3418      2.00000
    264      -2.3359      2.00000
    265      -2.2846      2.00000
    266      -2.2693      2.00000
    267      -2.2469      2.00000
    268      -2.2190      2.00000
    269      -2.1978      2.00000
    270      -2.1949      2.00000
    271      -2.1750      2.00000
    272      -2.1451      2.00000
    273      -2.1193      2.00000
    274      -2.0857      2.00000
    275      -2.0406      2.00000
    276      -1.9607      2.00000
    277      -1.6828      2.00000
    278      -1.6454      2.00000
    279      -1.2053      2.00000
    280      -1.1291      2.00000
    281      -1.0858      2.00000
    282      -1.0699      2.00000
    283      -0.9871      2.00000
    284      -0.9828      2.00000
    285      -0.9563      2.00000
    286      -0.8608      2.00000
    287      -0.8460      2.00000
    288      -0.8331      2.00000
    289      -0.7954      2.00000
    290      -0.7795      2.00000
    291      -0.7574      2.00000
    292      -0.7379      2.00000
    293      -0.7251      2.00000
    294      -0.7086      2.00000
    295      -0.6923      2.00000
    296      -0.6753      2.00000
    297      -0.6587      2.00000
    298      -0.6431      2.00000
    299      -0.6137      2.00000
    300      -0.6095      2.00000
    301      -0.5950      2.00000
    302      -0.5622      2.00000
    303      -0.5513      2.00000
    304      -0.5425      2.00000
    305      -0.5139      2.00000
    306      -0.4911      2.00000
    307      -0.4680      2.00000
    308      -0.4621      2.00000
    309      -0.4417      2.00000
    310      -0.4253      2.00000
    311      -0.3958      2.00000
    312      -0.3727      2.00000
    313      -0.3648      2.00000
    314      -0.3610      2.00000
    315      -0.3460      2.00000
    316      -0.3331      2.00000
    317      -0.3044      2.00000
    318      -0.2997      2.00000
    319      -0.2903      2.00000
    320      -0.2839      2.00000
    321      -0.2598      2.00000
    322      -0.2359      2.00000
    323      -0.2267      2.00000
    324      -0.2230      2.00000
    325      -0.2159      2.00000
    326      -0.1980      2.00000
    327      -0.1768      2.00000
    328      -0.1573      2.00000
    329      -0.1492      2.00000
    330      -0.1315      2.00000
    331      -0.1184      2.00000
    332      -0.1128      2.00000
    333      -0.0748      2.00000
    334      -0.0647      2.00000
    335      -0.0481      2.00000
    336      -0.0105      2.00000
    337       0.0103      2.00000
    338       0.0146      2.00000
    339       0.0391      2.00000
    340       0.0446      2.00000
    341       0.0647      2.00000
    342       0.0859      2.00000
    343       0.0940      2.00000
    344       0.1188      2.00000
    345       0.1542      2.00000
    346       0.1722      2.00000
    347       0.2012      2.00000
    348       0.2186      2.00000
    349       0.2341      2.00000
    350       0.2395      2.00000
    351       0.2581      2.00000
    352       0.2806      2.00000
    353       0.3046      2.00000
    354       0.3343      2.00000
    355       0.3463      2.00000
    356       0.3771      2.00000
    357       0.4136      2.00000
    358       0.4251      2.00000
    359       0.4613      2.00000
    360       0.4746      2.00000
    361       0.4882      2.00000
    362       0.5306      2.00000
    363       0.5502      2.00000
    364       0.5622      2.00000
    365       0.6497      2.00000
    366       0.6800      2.00000
    367       0.6977      2.00000
    368       0.7163      2.00000
    369       0.7200      2.00000
    370       0.7876      2.00000
    371       0.8485      2.00000
    372       0.8786      2.00000
    373       0.9279      2.00000
    374       0.9549      2.00000
    375       0.9862      2.00000
    376       1.0200      2.00000
    377       1.0589      2.00000
    378       1.0792      2.00000
    379       1.1000      2.00000
    380       1.1044      2.00000
    381       1.1205      2.00000
    382       1.1348      2.00000
    383       1.1539      2.00000
    384       1.1639      2.00000
    385       1.2049      2.00000
    386       1.2193      2.00000
    387       1.2283      2.00000
    388       1.2488      2.00000
    389       1.2566      2.00000
    390       1.2580      2.00000
    391       1.2808      2.00000
    392       1.2878      2.00000
    393       1.2982      2.00000
    394       1.3174      2.00000
    395       1.3354      2.00000
    396       1.3516      2.00000
    397       1.3680      2.00000
    398       1.3888      2.00000
    399       1.3997      2.00000
    400       1.4158      2.00000
    401       1.4224      2.00000
    402       1.4408      2.00000
    403       1.4514      2.00000
    404       1.4699      2.00000
    405       1.4769      2.00000
    406       1.4861      2.00000
    407       1.4899      2.00000
    408       1.5109      2.00000
    409       1.5139      2.00000
    410       1.5414      2.00000
    411       1.5536      2.00000
    412       1.5703      2.00000
    413       1.5980      2.00000
    414       1.6016      2.00000
    415       1.6162      2.00000
    416       1.6265      2.00000
    417       1.6403      2.00000
    418       1.6528      2.00000
    419       1.6919      2.00000
    420       1.7036      2.00000
    421       1.7170      2.00000
    422       1.7414      2.00000
    423       1.7660      2.00000
    424       1.7807      2.00000
    425       1.7948      2.00000
    426       1.8140      2.00000
    427       1.8350      2.00000
    428       1.8792      2.00000
    429       1.9323      2.00000
    430       1.9634      2.00000
    431       1.9933      2.00000
    432       2.0433      2.00000
    433       7.2418      0.00000
    434       7.9352      0.00000
    435       7.9888      0.00000
    436       8.0769      0.00000
    437       8.0940      0.00000
    438       8.1715      0.00000
    439       8.2390      0.00000
    440       8.3276      0.00000
    441       8.3743      0.00000
    442       8.4523      0.00000
    443       8.4700      0.00000
    444       8.5164      0.00000
    445       8.5552      0.00000
    446       8.5702      0.00000
    447       8.5917      0.00000
    448       8.6060      0.00000
    449       8.6468      0.00000
    450       8.6886      0.00000
    451       8.7014      0.00000
    452       8.7309      0.00000
    453       8.7644      0.00000
    454       8.7985      0.00000
    455       8.8168      0.00000
    456       8.8321      0.00000
    457       8.8605      0.00000
    458       8.8785      0.00000
    459       8.9049      0.00000
    460       8.9128      0.00000
    461       8.9343      0.00000
    462       8.9773      0.00000
    463       8.9972      0.00000
    464       9.0130      0.00000
    465       9.0209      0.00000
    466       9.0355      0.00000
    467       9.0765      0.00000
    468       9.0935      0.00000
    469       9.1060      0.00000
    470       9.1260      0.00000
    471       9.1492      0.00000
    472       9.1647      0.00000
    473       9.1849      0.00000
    474       9.1904      0.00000
    475       9.2043      0.00000
    476       9.2172      0.00000
    477       9.2253      0.00000
    478       9.2585      0.00000
    479       9.2611      0.00000
    480       9.2697      0.00000
    481       9.2930      0.00000
    482       9.3118      0.00000
    483       9.3185      0.00000
    484       9.3345      0.00000
    485       9.3648      0.00000
    486       9.3721      0.00000
    487       9.3893      0.00000
    488       9.4028      0.00000
    489       9.4078      0.00000
    490       9.4116      0.00000
    491       9.4186      0.00000
    492       9.4397      0.00000
    493       9.4623      0.00000
    494       9.4687      0.00000
    495       9.4935      0.00000
    496       9.5178      0.00000
    497       9.5245      0.00000
    498       9.5403      0.00000
    499       9.5525      0.00000
    500       9.5632      0.00000
    501       9.5730      0.00000
    502       9.5972      0.00000
    503       9.6044      0.00000
    504       9.6125      0.00000
    505       9.6176      0.00000
    506       9.6469      0.00000
    507       9.6552      0.00000
    508       9.6709      0.00000
    509       9.6779      0.00000
    510       9.6890      0.00000
    511       9.6928      0.00000
    512       9.7067      0.00000
    513       9.7163      0.00000
    514       9.7276      0.00000
    515       9.7684      0.00000
    516       9.7813      0.00000
    517       9.8094      0.00000
    518       9.8121      0.00000
    519       9.8254      0.00000
    520       9.8392      0.00000
    521       9.8483      0.00000
    522       9.8820      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3547      2.00000
      2     -36.2571      2.00000
      3     -36.2380      2.00000
      4     -36.1662      2.00000
      5     -36.1564      2.00000
      6     -36.1453      2.00000
      7     -36.1189      2.00000
      8     -35.9747      2.00000
      9     -35.9513      2.00000
     10     -35.9125      2.00000
     11     -35.8489      2.00000
     12     -35.8188      2.00000
     13     -35.7975      2.00000
     14     -35.7921      2.00000
     15     -35.7593      2.00000
     16     -35.7262      2.00000
     17     -35.7164      2.00000
     18     -35.7018      2.00000
     19     -35.6981      2.00000
     20     -35.6950      2.00000
     21     -35.6418      2.00000
     22     -35.5489      2.00000
     23     -35.5460      2.00000
     24     -35.5433      2.00000
     25     -35.5205      2.00000
     26     -35.5014      2.00000
     27     -35.4979      2.00000
     28     -35.4407      2.00000
     29     -35.4368      2.00000
     30     -35.4325      2.00000
     31     -19.1209      2.00000
     32     -18.6674      2.00000
     33     -18.5630      2.00000
     34     -18.4377      2.00000
     35     -18.3748      2.00000
     36     -18.3406      2.00000
     37     -18.3319      2.00000
     38     -18.2575      2.00000
     39     -18.2327      2.00000
     40     -18.1956      2.00000
     41     -18.1238      2.00000
     42     -18.0975      2.00000
     43     -18.0474      2.00000
     44     -18.0292      2.00000
     45     -18.0115      2.00000
     46     -17.9934      2.00000
     47     -17.9794      2.00000
     48     -17.9186      2.00000
     49     -17.8506      2.00000
     50     -17.6277      2.00000
     51     -17.6219      2.00000
     52     -17.5601      2.00000
     53     -17.4963      2.00000
     54     -17.4705      2.00000
     55     -17.4488      2.00000
     56     -17.4396      2.00000
     57     -17.4037      2.00000
     58     -17.3917      2.00000
     59     -17.3519      2.00000
     60     -17.3334      2.00000
     61     -17.3200      2.00000
     62     -17.3065      2.00000
     63     -17.2658      2.00000
     64     -17.2503      2.00000
     65     -17.2440      2.00000
     66     -17.2241      2.00000
     67     -17.2109      2.00000
     68     -17.1999      2.00000
     69     -17.1911      2.00000
     70     -17.1788      2.00000
     71     -17.1709      2.00000
     72     -17.1351      2.00000
     73     -17.1186      2.00000
     74     -17.0995      2.00000
     75     -17.0880      2.00000
     76     -17.0739      2.00000
     77     -17.0665      2.00000
     78     -17.0576      2.00000
     79     -17.0516      2.00000
     80     -17.0431      2.00000
     81     -17.0340      2.00000
     82     -17.0180      2.00000
     83     -17.0074      2.00000
     84     -17.0005      2.00000
     85     -16.9868      2.00000
     86     -16.9778      2.00000
     87     -16.9719      2.00000
     88     -16.9656      2.00000
     89     -16.9511      2.00000
     90     -16.9443      2.00000
     91     -16.9354      2.00000
     92     -16.9243      2.00000
     93     -16.8957      2.00000
     94     -16.8845      2.00000
     95     -16.8771      2.00000
     96     -16.8737      2.00000
     97     -16.8621      2.00000
     98     -16.8533      2.00000
     99     -16.8435      2.00000
    100     -16.8333      2.00000
    101     -16.8240      2.00000
    102     -16.8159      2.00000
    103     -16.7997      2.00000
    104     -16.7981      2.00000
    105     -16.7849      2.00000
    106     -16.7838      2.00000
    107     -16.7733      2.00000
    108     -16.7592      2.00000
    109     -16.7580      2.00000
    110     -16.7475      2.00000
    111     -16.7419      2.00000
    112     -16.7304      2.00000
    113     -16.7115      2.00000
    114     -16.7024      2.00000
    115     -16.6988      2.00000
    116     -16.6955      2.00000
    117     -16.6825      2.00000
    118     -16.6641      2.00000
    119     -16.6565      2.00000
    120     -16.6360      2.00000
    121     -16.6257      2.00000
    122     -16.6195      2.00000
    123     -16.6018      2.00000
    124     -16.5913      2.00000
    125     -16.5821      2.00000
    126     -16.5758      2.00000
    127     -16.5711      2.00000
    128     -16.5569      2.00000
    129     -16.5500      2.00000
    130     -16.5439      2.00000
    131     -16.5317      2.00000
    132     -16.4941      2.00000
    133     -16.4721      2.00000
    134     -16.4455      2.00000
    135     -16.4351      2.00000
    136     -16.4052      2.00000
    137     -16.3972      2.00000
    138     -16.3708      2.00000
    139     -16.3403      2.00000
    140     -15.7578      2.00000
    141     -15.7087      2.00000
    142     -15.6705      2.00000
    143     -15.6434      2.00000
    144     -15.5623      2.00000
    145     -15.5109      2.00000
    146     -15.5058      2.00000
    147     -15.4687      2.00000
    148     -15.4221      2.00000
    149     -15.4092      2.00000
    150     -15.3887      2.00000
    151     -15.3815      2.00000
    152     -15.3674      2.00000
    153     -15.3491      2.00000
    154     -15.3274      2.00000
    155     -15.3196      2.00000
    156     -15.2899      2.00000
    157     -15.2763      2.00000
    158     -15.2453      2.00000
    159     -15.2321      2.00000
    160     -15.2206      2.00000
    161     -15.1992      2.00000
    162     -15.1955      2.00000
    163     -15.1829      2.00000
    164     -15.1800      2.00000
    165     -15.1761      2.00000
    166     -15.1660      2.00000
    167     -15.1562      2.00000
    168     -15.1386      2.00000
    169     -15.1132      2.00000
    170     -15.1006      2.00000
    171     -15.0837      2.00000
    172     -15.0692      2.00000
    173     -15.0532      2.00000
    174     -15.0437      2.00000
    175     -15.0284      2.00000
    176     -15.0064      2.00000
    177     -14.9970      2.00000
    178     -14.9881      2.00000
    179     -14.9732      2.00000
    180     -14.9554      2.00000
    181     -14.9337      2.00000
    182     -14.9218      2.00000
    183     -14.9096      2.00000
    184     -14.8974      2.00000
    185     -14.8903      2.00000
    186     -14.8657      2.00000
    187     -14.8544      2.00000
    188     -14.8405      2.00000
    189     -14.8302      2.00000
    190     -14.7917      2.00000
    191     -14.7806      2.00000
    192     -14.7687      2.00000
    193     -14.7614      2.00000
    194     -14.7303      2.00000
    195     -14.7154      2.00000
    196     -14.5614      2.00000
    197     -14.5272      2.00000
    198     -14.4582      2.00000
    199      -6.7899      2.00000
    200      -5.4195      2.00000
    201      -5.3092      2.00000
    202      -5.2799      2.00000
    203      -5.1005      2.00000
    204      -5.0673      2.00000
    205      -5.0028      2.00000
    206      -4.9613      2.00000
    207      -4.9548      2.00000
    208      -4.9360      2.00000
    209      -4.8833      2.00000
    210      -4.8013      2.00000
    211      -4.7914      2.00000
    212      -4.7477      2.00000
    213      -4.6989      2.00000
    214      -4.6756      2.00000
    215      -4.6650      2.00000
    216      -4.6059      2.00000
    217      -4.5368      2.00000
    218      -3.7075      2.00000
    219      -3.5034      2.00000
    220      -3.3875      2.00000
    221      -3.2717      2.00000
    222      -3.2427      2.00000
    223      -3.1503      2.00000
    224      -3.1321      2.00000
    225      -3.0921      2.00000
    226      -3.0725      2.00000
    227      -3.0426      2.00000
    228      -3.0130      2.00000
    229      -2.9885      2.00000
    230      -2.9770      2.00000
    231      -2.9677      2.00000
    232      -2.9591      2.00000
    233      -2.9129      2.00000
    234      -2.8937      2.00000
    235      -2.8749      2.00000
    236      -2.8115      2.00000
    237      -2.7992      2.00000
    238      -2.7884      2.00000
    239      -2.7582      2.00000
    240      -2.7388      2.00000
    241      -2.7295      2.00000
    242      -2.7221      2.00000
    243      -2.7153      2.00000
    244      -2.7018      2.00000
    245      -2.6956      2.00000
    246      -2.6829      2.00000
    247      -2.6595      2.00000
    248      -2.6477      2.00000
    249      -2.6195      2.00000
    250      -2.6002      2.00000
    251      -2.5924      2.00000
    252      -2.5605      2.00000
    253      -2.5507      2.00000
    254      -2.5447      2.00000
    255      -2.5143      2.00000
    256      -2.4971      2.00000
    257      -2.4760      2.00000
    258      -2.4463      2.00000
    259      -2.4404      2.00000
    260      -2.3940      2.00000
    261      -2.3883      2.00000
    262      -2.3755      2.00000
    263      -2.3383      2.00000
    264      -2.3323      2.00000
    265      -2.2966      2.00000
    266      -2.2728      2.00000
    267      -2.2312      2.00000
    268      -2.2131      2.00000
    269      -2.2033      2.00000
    270      -2.1794      2.00000
    271      -2.1714      2.00000
    272      -2.1399      2.00000
    273      -2.1215      2.00000
    274      -2.0877      2.00000
    275      -2.0402      2.00000
    276      -1.9608      2.00000
    277      -1.6573      2.00000
    278      -1.6450      2.00000
    279      -1.2017      2.00000
    280      -1.1528      2.00000
    281      -1.0926      2.00000
    282      -1.0746      2.00000
    283      -0.9979      2.00000
    284      -0.9632      2.00000
    285      -0.9374      2.00000
    286      -0.8946      2.00000
    287      -0.8528      2.00000
    288      -0.8296      2.00000
    289      -0.7957      2.00000
    290      -0.7814      2.00000
    291      -0.7514      2.00000
    292      -0.7276      2.00000
    293      -0.7258      2.00000
    294      -0.7177      2.00000
    295      -0.6850      2.00000
    296      -0.6665      2.00000
    297      -0.6527      2.00000
    298      -0.6446      2.00000
    299      -0.6296      2.00000
    300      -0.6161      2.00000
    301      -0.5894      2.00000
    302      -0.5636      2.00000
    303      -0.5438      2.00000
    304      -0.5360      2.00000
    305      -0.5341      2.00000
    306      -0.4919      2.00000
    307      -0.4775      2.00000
    308      -0.4583      2.00000
    309      -0.4478      2.00000
    310      -0.4250      2.00000
    311      -0.3920      2.00000
    312      -0.3895      2.00000
    313      -0.3749      2.00000
    314      -0.3586      2.00000
    315      -0.3390      2.00000
    316      -0.3211      2.00000
    317      -0.3095      2.00000
    318      -0.2960      2.00000
    319      -0.2868      2.00000
    320      -0.2695      2.00000
    321      -0.2636      2.00000
    322      -0.2399      2.00000
    323      -0.2321      2.00000
    324      -0.2254      2.00000
    325      -0.2084      2.00000
    326      -0.2030      2.00000
    327      -0.1724      2.00000
    328      -0.1561      2.00000
    329      -0.1455      2.00000
    330      -0.1345      2.00000
    331      -0.1141      2.00000
    332      -0.1011      2.00000
    333      -0.0748      2.00000
    334      -0.0639      2.00000
    335      -0.0319      2.00000
    336      -0.0108      2.00000
    337      -0.0033      2.00000
    338       0.0136      2.00000
    339       0.0338      2.00000
    340       0.0485      2.00000
    341       0.0661      2.00000
    342       0.0735      2.00000
    343       0.0836      2.00000
    344       0.1378      2.00000
    345       0.1605      2.00000
    346       0.1664      2.00000
    347       0.1956      2.00000
    348       0.2135      2.00000
    349       0.2283      2.00000
    350       0.2508      2.00000
    351       0.2552      2.00000
    352       0.2809      2.00000
    353       0.3080      2.00000
    354       0.3345      2.00000
    355       0.3403      2.00000
    356       0.3864      2.00000
    357       0.4060      2.00000
    358       0.4286      2.00000
    359       0.4513      2.00000
    360       0.4813      2.00000
    361       0.4882      2.00000
    362       0.5178      2.00000
    363       0.5514      2.00000
    364       0.5629      2.00000
    365       0.6457      2.00000
    366       0.6804      2.00000
    367       0.6955      2.00000
    368       0.7185      2.00000
    369       0.7251      2.00000
    370       0.7871      2.00000
    371       0.8704      2.00000
    372       0.9054      2.00000
    373       0.9351      2.00000
    374       0.9529      2.00000
    375       0.9967      2.00000
    376       1.0182      2.00000
    377       1.0529      2.00000
    378       1.0720      2.00000
    379       1.0890      2.00000
    380       1.1004      2.00000
    381       1.1114      2.00000
    382       1.1354      2.00000
    383       1.1649      2.00000
    384       1.1755      2.00000
    385       1.1885      2.00000
    386       1.2076      2.00000
    387       1.2363      2.00000
    388       1.2428      2.00000
    389       1.2529      2.00000
    390       1.2572      2.00000
    391       1.2740      2.00000
    392       1.2914      2.00000
    393       1.3076      2.00000
    394       1.3319      2.00000
    395       1.3451      2.00000
    396       1.3469      2.00000
    397       1.3686      2.00000
    398       1.3827      2.00000
    399       1.4048      2.00000
    400       1.4179      2.00000
    401       1.4265      2.00000
    402       1.4390      2.00000
    403       1.4442      2.00000
    404       1.4590      2.00000
    405       1.4674      2.00000
    406       1.4849      2.00000
    407       1.4946      2.00000
    408       1.5016      2.00000
    409       1.5171      2.00000
    410       1.5262      2.00000
    411       1.5556      2.00000
    412       1.5778      2.00000
    413       1.5896      2.00000
    414       1.6114      2.00000
    415       1.6163      2.00000
    416       1.6212      2.00000
    417       1.6389      2.00000
    418       1.6686      2.00000
    419       1.6875      2.00000
    420       1.7082      2.00000
    421       1.7222      2.00000
    422       1.7425      2.00000
    423       1.7572      2.00000
    424       1.7852      2.00000
    425       1.8031      2.00000
    426       1.8142      2.00000
    427       1.8335      2.00000
    428       1.8790      2.00000
    429       1.9306      2.00000
    430       1.9647      2.00000
    431       1.9938      2.00000
    432       2.0418      2.00000
    433       7.2530      0.00000
    434       7.8741      0.00000
    435       8.0057      0.00000
    436       8.0861      0.00000
    437       8.1177      0.00000
    438       8.1293      0.00000
    439       8.2801      0.00000
    440       8.3257      0.00000
    441       8.3760      0.00000
    442       8.4552      0.00000
    443       8.4631      0.00000
    444       8.5029      0.00000
    445       8.5145      0.00000
    446       8.5709      0.00000
    447       8.6205      0.00000
    448       8.6266      0.00000
    449       8.6622      0.00000
    450       8.6890      0.00000
    451       8.7407      0.00000
    452       8.7480      0.00000
    453       8.7589      0.00000
    454       8.7900      0.00000
    455       8.8190      0.00000
    456       8.8390      0.00000
    457       8.8751      0.00000
    458       8.8884      0.00000
    459       8.9113      0.00000
    460       8.9269      0.00000
    461       8.9345      0.00000
    462       8.9620      0.00000
    463       8.9696      0.00000
    464       9.0169      0.00000
    465       9.0221      0.00000
    466       9.0336      0.00000
    467       9.0594      0.00000
    468       9.0906      0.00000
    469       9.0994      0.00000
    470       9.1272      0.00000
    471       9.1399      0.00000
    472       9.1493      0.00000
    473       9.1626      0.00000
    474       9.1796      0.00000
    475       9.1939      0.00000
    476       9.2100      0.00000
    477       9.2253      0.00000
    478       9.2354      0.00000
    479       9.2650      0.00000
    480       9.2764      0.00000
    481       9.2989      0.00000
    482       9.3116      0.00000
    483       9.3262      0.00000
    484       9.3400      0.00000
    485       9.3517      0.00000
    486       9.3603      0.00000
    487       9.3717      0.00000
    488       9.3800      0.00000
    489       9.4028      0.00000
    490       9.4214      0.00000
    491       9.4354      0.00000
    492       9.4414      0.00000
    493       9.4605      0.00000
    494       9.4868      0.00000
    495       9.5071      0.00000
    496       9.5219      0.00000
    497       9.5293      0.00000
    498       9.5398      0.00000
    499       9.5458      0.00000
    500       9.5575      0.00000
    501       9.5765      0.00000
    502       9.5902      0.00000
    503       9.5997      0.00000
    504       9.6084      0.00000
    505       9.6234      0.00000
    506       9.6367      0.00000
    507       9.6504      0.00000
    508       9.6602      0.00000
    509       9.6763      0.00000
    510       9.6880      0.00000
    511       9.6940      0.00000
    512       9.7175      0.00000
    513       9.7280      0.00000
    514       9.7446      0.00000
    515       9.7499      0.00000
    516       9.7631      0.00000
    517       9.8099      0.00000
    518       9.8208      0.00000
    519       9.8349      0.00000
    520       9.8455      0.00000
    521       9.8604      0.00000
    522       9.8723      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3547      2.00000
      2     -36.2571      2.00000
      3     -36.2380      2.00000
      4     -36.1662      2.00000
      5     -36.1564      2.00000
      6     -36.1453      2.00000
      7     -36.1189      2.00000
      8     -35.9747      2.00000
      9     -35.9513      2.00000
     10     -35.9125      2.00000
     11     -35.8489      2.00000
     12     -35.8188      2.00000
     13     -35.7975      2.00000
     14     -35.7921      2.00000
     15     -35.7593      2.00000
     16     -35.7262      2.00000
     17     -35.7164      2.00000
     18     -35.7018      2.00000
     19     -35.6981      2.00000
     20     -35.6950      2.00000
     21     -35.6418      2.00000
     22     -35.5489      2.00000
     23     -35.5460      2.00000
     24     -35.5433      2.00000
     25     -35.5205      2.00000
     26     -35.5014      2.00000
     27     -35.4979      2.00000
     28     -35.4407      2.00000
     29     -35.4368      2.00000
     30     -35.4325      2.00000
     31     -19.1172      2.00000
     32     -18.6597      2.00000
     33     -18.5732      2.00000
     34     -18.4411      2.00000
     35     -18.3881      2.00000
     36     -18.3471      2.00000
     37     -18.2973      2.00000
     38     -18.2803      2.00000
     39     -18.2183      2.00000
     40     -18.2092      2.00000
     41     -18.1263      2.00000
     42     -18.0959      2.00000
     43     -18.0369      2.00000
     44     -18.0324      2.00000
     45     -18.0169      2.00000
     46     -18.0023      2.00000
     47     -17.9798      2.00000
     48     -17.9132      2.00000
     49     -17.8508      2.00000
     50     -17.6561      2.00000
     51     -17.5852      2.00000
     52     -17.5210      2.00000
     53     -17.4945      2.00000
     54     -17.4860      2.00000
     55     -17.4604      2.00000
     56     -17.4456      2.00000
     57     -17.3968      2.00000
     58     -17.3777      2.00000
     59     -17.3516      2.00000
     60     -17.3338      2.00000
     61     -17.3247      2.00000
     62     -17.3094      2.00000
     63     -17.2904      2.00000
     64     -17.2497      2.00000
     65     -17.2282      2.00000
     66     -17.2164      2.00000
     67     -17.2027      2.00000
     68     -17.2025      2.00000
     69     -17.1850      2.00000
     70     -17.1758      2.00000
     71     -17.1671      2.00000
     72     -17.1525      2.00000
     73     -17.1318      2.00000
     74     -17.1125      2.00000
     75     -17.1039      2.00000
     76     -17.0868      2.00000
     77     -17.0678      2.00000
     78     -17.0528      2.00000
     79     -17.0462      2.00000
     80     -17.0368      2.00000
     81     -17.0252      2.00000
     82     -17.0162      2.00000
     83     -17.0057      2.00000
     84     -16.9877      2.00000
     85     -16.9839      2.00000
     86     -16.9724      2.00000
     87     -16.9674      2.00000
     88     -16.9649      2.00000
     89     -16.9470      2.00000
     90     -16.9433      2.00000
     91     -16.9317      2.00000
     92     -16.9215      2.00000
     93     -16.9107      2.00000
     94     -16.9009      2.00000
     95     -16.8869      2.00000
     96     -16.8727      2.00000
     97     -16.8655      2.00000
     98     -16.8515      2.00000
     99     -16.8430      2.00000
    100     -16.8320      2.00000
    101     -16.8268      2.00000
    102     -16.8141      2.00000
    103     -16.8021      2.00000
    104     -16.7937      2.00000
    105     -16.7835      2.00000
    106     -16.7755      2.00000
    107     -16.7719      2.00000
    108     -16.7663      2.00000
    109     -16.7488      2.00000
    110     -16.7435      2.00000
    111     -16.7337      2.00000
    112     -16.7310      2.00000
    113     -16.7140      2.00000
    114     -16.7047      2.00000
    115     -16.7020      2.00000
    116     -16.6894      2.00000
    117     -16.6761      2.00000
    118     -16.6729      2.00000
    119     -16.6581      2.00000
    120     -16.6415      2.00000
    121     -16.6240      2.00000
    122     -16.6202      2.00000
    123     -16.6029      2.00000
    124     -16.5913      2.00000
    125     -16.5877      2.00000
    126     -16.5777      2.00000
    127     -16.5700      2.00000
    128     -16.5571      2.00000
    129     -16.5471      2.00000
    130     -16.5457      2.00000
    131     -16.5331      2.00000
    132     -16.4921      2.00000
    133     -16.4716      2.00000
    134     -16.4419      2.00000
    135     -16.4349      2.00000
    136     -16.4046      2.00000
    137     -16.3997      2.00000
    138     -16.3698      2.00000
    139     -16.3408      2.00000
    140     -15.7734      2.00000
    141     -15.7010      2.00000
    142     -15.6739      2.00000
    143     -15.6235      2.00000
    144     -15.5662      2.00000
    145     -15.5043      2.00000
    146     -15.4983      2.00000
    147     -15.4648      2.00000
    148     -15.4469      2.00000
    149     -15.4088      2.00000
    150     -15.3924      2.00000
    151     -15.3871      2.00000
    152     -15.3483      2.00000
    153     -15.3382      2.00000
    154     -15.3262      2.00000
    155     -15.3172      2.00000
    156     -15.3009      2.00000
    157     -15.2794      2.00000
    158     -15.2433      2.00000
    159     -15.2275      2.00000
    160     -15.2143      2.00000
    161     -15.2122      2.00000
    162     -15.1976      2.00000
    163     -15.1917      2.00000
    164     -15.1751      2.00000
    165     -15.1727      2.00000
    166     -15.1691      2.00000
    167     -15.1592      2.00000
    168     -15.1340      2.00000
    169     -15.1078      2.00000
    170     -15.0966      2.00000
    171     -15.0853      2.00000
    172     -15.0732      2.00000
    173     -15.0494      2.00000
    174     -15.0451      2.00000
    175     -15.0336      2.00000
    176     -15.0085      2.00000
    177     -14.9972      2.00000
    178     -14.9851      2.00000
    179     -14.9777      2.00000
    180     -14.9549      2.00000
    181     -14.9349      2.00000
    182     -14.9194      2.00000
    183     -14.9109      2.00000
    184     -14.8931      2.00000
    185     -14.8873      2.00000
    186     -14.8667      2.00000
    187     -14.8556      2.00000
    188     -14.8421      2.00000
    189     -14.8259      2.00000
    190     -14.7959      2.00000
    191     -14.7872      2.00000
    192     -14.7690      2.00000
    193     -14.7599      2.00000
    194     -14.7301      2.00000
    195     -14.7167      2.00000
    196     -14.5611      2.00000
    197     -14.5269      2.00000
    198     -14.4585      2.00000
    199      -6.7893      2.00000
    200      -5.4264      2.00000
    201      -5.3422      2.00000
    202      -5.2291      2.00000
    203      -5.0964      2.00000
    204      -5.0722      2.00000
    205      -4.9931      2.00000
    206      -4.9696      2.00000
    207      -4.9647      2.00000
    208      -4.9339      2.00000
    209      -4.8810      2.00000
    210      -4.7996      2.00000
    211      -4.7897      2.00000
    212      -4.7524      2.00000
    213      -4.7063      2.00000
    214      -4.6765      2.00000
    215      -4.6600      2.00000
    216      -4.6016      2.00000
    217      -4.5370      2.00000
    218      -3.6910      2.00000
    219      -3.4889      2.00000
    220      -3.3838      2.00000
    221      -3.2570      2.00000
    222      -3.2409      2.00000
    223      -3.1371      2.00000
    224      -3.1152      2.00000
    225      -3.0892      2.00000
    226      -3.0741      2.00000
    227      -3.0518      2.00000
    228      -3.0151      2.00000
    229      -2.9944      2.00000
    230      -2.9768      2.00000
    231      -2.9605      2.00000
    232      -2.9474      2.00000
    233      -2.9220      2.00000
    234      -2.8977      2.00000
    235      -2.8707      2.00000
    236      -2.8445      2.00000
    237      -2.8054      2.00000
    238      -2.7880      2.00000
    239      -2.7671      2.00000
    240      -2.7435      2.00000
    241      -2.7417      2.00000
    242      -2.7374      2.00000
    243      -2.7218      2.00000
    244      -2.7056      2.00000
    245      -2.6896      2.00000
    246      -2.6666      2.00000
    247      -2.6599      2.00000
    248      -2.6307      2.00000
    249      -2.6241      2.00000
    250      -2.5963      2.00000
    251      -2.5868      2.00000
    252      -2.5631      2.00000
    253      -2.5587      2.00000
    254      -2.5528      2.00000
    255      -2.5120      2.00000
    256      -2.4972      2.00000
    257      -2.4747      2.00000
    258      -2.4417      2.00000
    259      -2.4135      2.00000
    260      -2.4084      2.00000
    261      -2.3953      2.00000
    262      -2.3810      2.00000
    263      -2.3444      2.00000
    264      -2.3336      2.00000
    265      -2.2996      2.00000
    266      -2.2764      2.00000
    267      -2.2613      2.00000
    268      -2.2250      2.00000
    269      -2.2060      2.00000
    270      -2.1847      2.00000
    271      -2.1770      2.00000
    272      -2.1450      2.00000
    273      -2.1196      2.00000
    274      -2.0827      2.00000
    275      -2.0285      2.00000
    276      -1.9630      2.00000
    277      -1.6970      2.00000
    278      -1.6467      2.00000
    279      -1.2171      2.00000
    280      -1.1331      2.00000
    281      -1.0591      2.00000
    282      -1.0448      2.00000
    283      -1.0079      2.00000
    284      -0.9692      2.00000
    285      -0.9527      2.00000
    286      -0.8690      2.00000
    287      -0.8628      2.00000
    288      -0.8093      2.00000
    289      -0.8041      2.00000
    290      -0.7816      2.00000
    291      -0.7636      2.00000
    292      -0.7453      2.00000
    293      -0.7186      2.00000
    294      -0.7031      2.00000
    295      -0.6981      2.00000
    296      -0.6803      2.00000
    297      -0.6677      2.00000
    298      -0.6376      2.00000
    299      -0.6266      2.00000
    300      -0.6189      2.00000
    301      -0.6095      2.00000
    302      -0.5576      2.00000
    303      -0.5469      2.00000
    304      -0.5373      2.00000
    305      -0.5233      2.00000
    306      -0.4916      2.00000
    307      -0.4633      2.00000
    308      -0.4509      2.00000
    309      -0.4360      2.00000
    310      -0.4266      2.00000
    311      -0.3847      2.00000
    312      -0.3755      2.00000
    313      -0.3683      2.00000
    314      -0.3492      2.00000
    315      -0.3414      2.00000
    316      -0.3145      2.00000
    317      -0.3077      2.00000
    318      -0.2990      2.00000
    319      -0.2866      2.00000
    320      -0.2784      2.00000
    321      -0.2670      2.00000
    322      -0.2352      2.00000
    323      -0.2273      2.00000
    324      -0.2169      2.00000
    325      -0.2083      2.00000
    326      -0.1992      2.00000
    327      -0.1792      2.00000
    328      -0.1630      2.00000
    329      -0.1398      2.00000
    330      -0.1285      2.00000
    331      -0.1183      2.00000
    332      -0.1168      2.00000
    333      -0.0876      2.00000
    334      -0.0653      2.00000
    335      -0.0453      2.00000
    336      -0.0091      2.00000
    337       0.0049      2.00000
    338       0.0157      2.00000
    339       0.0449      2.00000
    340       0.0496      2.00000
    341       0.0701      2.00000
    342       0.0868      2.00000
    343       0.0966      2.00000
    344       0.1276      2.00000
    345       0.1534      2.00000
    346       0.1763      2.00000
    347       0.2014      2.00000
    348       0.2158      2.00000
    349       0.2210      2.00000
    350       0.2458      2.00000
    351       0.2550      2.00000
    352       0.2815      2.00000
    353       0.3051      2.00000
    354       0.3365      2.00000
    355       0.3494      2.00000
    356       0.3830      2.00000
    357       0.4100      2.00000
    358       0.4200      2.00000
    359       0.4501      2.00000
    360       0.4777      2.00000
    361       0.4950      2.00000
    362       0.5257      2.00000
    363       0.5499      2.00000
    364       0.5578      2.00000
    365       0.6473      2.00000
    366       0.6767      2.00000
    367       0.6886      2.00000
    368       0.7074      2.00000
    369       0.7222      2.00000
    370       0.8558      2.00000
    371       0.8710      2.00000
    372       0.8981      2.00000
    373       0.9343      2.00000
    374       0.9738      2.00000
    375       0.9880      2.00000
    376       1.0069      2.00000
    377       1.0434      2.00000
    378       1.0576      2.00000
    379       1.0712      2.00000
    380       1.0951      2.00000
    381       1.1091      2.00000
    382       1.1124      2.00000
    383       1.1682      2.00000
    384       1.1724      2.00000
    385       1.2063      2.00000
    386       1.2211      2.00000
    387       1.2268      2.00000
    388       1.2440      2.00000
    389       1.2474      2.00000
    390       1.2620      2.00000
    391       1.2744      2.00000
    392       1.2835      2.00000
    393       1.3049      2.00000
    394       1.3360      2.00000
    395       1.3411      2.00000
    396       1.3502      2.00000
    397       1.3714      2.00000
    398       1.3913      2.00000
    399       1.4037      2.00000
    400       1.4102      2.00000
    401       1.4181      2.00000
    402       1.4295      2.00000
    403       1.4362      2.00000
    404       1.4608      2.00000
    405       1.4747      2.00000
    406       1.4810      2.00000
    407       1.5038      2.00000
    408       1.5083      2.00000
    409       1.5242      2.00000
    410       1.5420      2.00000
    411       1.5561      2.00000
    412       1.5710      2.00000
    413       1.5991      2.00000
    414       1.6059      2.00000
    415       1.6148      2.00000
    416       1.6199      2.00000
    417       1.6491      2.00000
    418       1.6567      2.00000
    419       1.6910      2.00000
    420       1.7054      2.00000
    421       1.7158      2.00000
    422       1.7359      2.00000
    423       1.7638      2.00000
    424       1.7803      2.00000
    425       1.8015      2.00000
    426       1.8137      2.00000
    427       1.8368      2.00000
    428       1.8773      2.00000
    429       1.9329      2.00000
    430       1.9664      2.00000
    431       1.9925      2.00000
    432       2.0413      2.00000
    433       7.1913      0.00000
    434       7.9494      0.00000
    435       7.9692      0.00000
    436       8.0734      0.00000
    437       8.0949      0.00000
    438       8.1404      0.00000
    439       8.2867      0.00000
    440       8.3180      0.00000
    441       8.3905      0.00000
    442       8.4684      0.00000
    443       8.4904      0.00000
    444       8.5143      0.00000
    445       8.5542      0.00000
    446       8.5852      0.00000
    447       8.6006      0.00000
    448       8.6170      0.00000
    449       8.6561      0.00000
    450       8.6781      0.00000
    451       8.6889      0.00000
    452       8.7230      0.00000
    453       8.7463      0.00000
    454       8.8018      0.00000
    455       8.8214      0.00000
    456       8.8369      0.00000
    457       8.8591      0.00000
    458       8.8786      0.00000
    459       8.8982      0.00000
    460       8.9399      0.00000
    461       8.9630      0.00000
    462       8.9777      0.00000
    463       9.0030      0.00000
    464       9.0096      0.00000
    465       9.0194      0.00000
    466       9.0472      0.00000
    467       9.0541      0.00000
    468       9.0921      0.00000
    469       9.1000      0.00000
    470       9.1168      0.00000
    471       9.1397      0.00000
    472       9.1601      0.00000
    473       9.1850      0.00000
    474       9.1954      0.00000
    475       9.2150      0.00000
    476       9.2221      0.00000
    477       9.2284      0.00000
    478       9.2405      0.00000
    479       9.2484      0.00000
    480       9.2699      0.00000
    481       9.2794      0.00000
    482       9.2962      0.00000
    483       9.3262      0.00000
    484       9.3407      0.00000
    485       9.3552      0.00000
    486       9.3618      0.00000
    487       9.3652      0.00000
    488       9.3896      0.00000
    489       9.3971      0.00000
    490       9.4178      0.00000
    491       9.4181      0.00000
    492       9.4310      0.00000
    493       9.4702      0.00000
    494       9.4729      0.00000
    495       9.4993      0.00000
    496       9.5163      0.00000
    497       9.5341      0.00000
    498       9.5446      0.00000
    499       9.5637      0.00000
    500       9.5701      0.00000
    501       9.5779      0.00000
    502       9.5829      0.00000
    503       9.6023      0.00000
    504       9.6147      0.00000
    505       9.6269      0.00000
    506       9.6409      0.00000
    507       9.6590      0.00000
    508       9.6720      0.00000
    509       9.6932      0.00000
    510       9.7015      0.00000
    511       9.7049      0.00000
    512       9.7140      0.00000
    513       9.7257      0.00000
    514       9.7555      0.00000
    515       9.7612      0.00000
    516       9.7873      0.00000
    517       9.8015      0.00000
    518       9.8080      0.00000
    519       9.8292      0.00000
    520       9.8424      0.00000
    521       9.8613      0.00000
    522       9.8752      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.232  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.167  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.167   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16937.99533-16774.68766-15841.12275    33.06747   -12.46789   -53.49312
  Hartree  5566.79938  5643.91745  6093.31224    15.82409     3.35604   -23.86455
  E(xc)   -4053.83301 -4053.19488 -4048.90996     0.16977    -0.23985    -0.12534
  Local   -1907.36029 -2127.38804 -3451.43351   -41.33834    -1.87115    70.41200
  n-local -2183.62342 -2183.00765 -2199.84310     1.17141     1.01666    -0.48033
  augment  1164.24870  1162.96535  1165.21137    -0.66139     0.55271     0.52790
  Kinetic 15139.05814 15116.15728 15069.81599   -12.72556     8.73456     6.70278
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80234   -51.33467   -49.06624    -4.49255    -0.91891    -0.32066
  in kB     -47.72249   -50.19879   -47.98055    -4.39314    -0.89858    -0.31356
  external pressure =      -48.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.369E+01 0.987E+02   -.113E+03 0.590E+01 -.125E+03   0.178E+02 -.958E+01 0.266E+02   0.918E-04 0.464E-04 -.124E-03
   0.985E+02 0.158E+00 0.103E+03   -.119E+03 0.733E+01 -.130E+03   0.205E+02 -.748E+01 0.264E+02   0.308E-03 0.290E-03 -.769E-04
   0.105E+03 0.573E+01 0.890E+02   -.123E+03 0.436E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.267E-03 0.281E-03 0.406E-03
   -.887E+02 0.364E+01 -.958E+02   0.105E+03 -.150E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.300E-03 0.595E-05 -.590E-04
   -.109E+03 0.132E+01 -.105E+03   0.128E+03 -.105E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.344E-03 0.144E-03 0.482E-03
   -.890E+02 -.171E+01 -.102E+03   0.106E+03 -.883E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.271E-03 -.238E-05 -.293E-05
   -.501E+02 0.789E+02 0.985E+02   0.510E+02 -.988E+02 -.125E+03   -.866E+00 0.199E+02 0.266E+02   -.156E-03 0.746E-04 -.158E-03
   -.574E+02 0.784E+02 0.103E+03   0.617E+02 -.992E+02 -.130E+03   -.423E+01 0.208E+02 0.269E+02   -.205E-03 0.424E-04 -.427E-04
   -.595E+02 0.896E+02 0.848E+02   0.598E+02 -.110E+03 -.110E+03   -.305E+00 0.203E+02 0.250E+02   -.609E-03 0.310E-03 0.371E-03
   0.413E+02 -.728E+02 -.936E+02   -.398E+02 0.924E+02 0.120E+03   -.147E+01 -.196E+02 -.264E+02   -.531E-03 0.106E-03 -.679E-04
   0.665E+02 -.857E+02 -.104E+03   -.690E+02 0.106E+03 0.132E+03   0.242E+01 -.207E+02 -.275E+02   -.230E-03 -.952E-04 0.364E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.599E+00 -.197E+02 -.274E+02   -.256E-03 0.139E-03 -.468E-04
   -.419E+02 -.821E+02 0.995E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.999E+01 0.269E+02   -.215E-04 -.251E-03 -.155E-03
   -.379E+02 -.830E+02 0.100E+03   0.550E+02 0.925E+02 -.128E+03   -.171E+02 -.951E+01 0.276E+02   -.329E-04 -.742E-03 -.151E-04
   -.442E+02 -.907E+02 0.101E+03   0.613E+02 0.999E+02 -.127E+03   -.171E+02 -.925E+01 0.260E+02   -.530E-04 -.104E-02 0.290E-03
   0.391E+02 0.703E+02 -.106E+03   -.561E+02 -.779E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.103E-03 -.432E-03 0.128E-03
   0.525E+02 0.733E+02 -.997E+02   -.702E+02 -.817E+02 0.128E+03   0.177E+02 0.848E+01 -.278E+02   0.666E-04 0.522E-04 0.585E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.893E+01 -.278E+02   -.685E-04 -.150E-04 0.818E-04
   -.912E+02 -.492E+01 0.100E+03   0.109E+03 -.422E+01 -.128E+03   -.173E+02 0.914E+01 0.273E+02   -.108E-03 -.183E-04 -.675E-03
   -.979E+02 -.152E+01 0.101E+03   0.114E+03 -.831E+01 -.130E+03   -.163E+02 0.984E+01 0.287E+02   0.500E-03 0.307E-03 0.378E-03
   -.923E+02 -.119E+01 0.101E+03   0.109E+03 -.846E+01 -.127E+03   -.170E+02 0.965E+01 0.263E+02   0.970E-04 0.304E-04 -.133E-03
   0.853E+02 0.779E-02 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   0.100E-03 0.807E-04 -.505E-03
   0.865E+02 -.371E+01 -.879E+02   -.101E+03 0.148E+02 0.115E+03   0.146E+02 -.111E+02 -.274E+02   0.164E-03 -.593E-04 0.375E-03
   0.849E+02 0.500E+01 -.104E+03   -.101E+03 0.505E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.291E-03 -.127E-03 -.178E-03
   0.521E+02 -.787E+02 0.100E+03   -.524E+02 0.988E+02 -.127E+03   0.254E+00 -.201E+02 0.272E+02   -.116E-03 -.613E-04 -.567E-03
   0.587E+02 -.777E+02 0.102E+03   -.583E+02 0.971E+02 -.130E+03   -.411E+00 -.195E+02 0.283E+02   -.384E-03 0.260E-03 0.294E-03
   0.500E+02 -.790E+02 0.101E+03   -.500E+02 0.985E+02 -.128E+03   -.230E-01 -.196E+02 0.266E+02   -.165E-03 0.558E-04 -.127E-03
   -.443E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.135E+01 0.193E+02 -.273E+02   -.270E-03 -.211E-05 -.502E-03
   -.449E+02 0.803E+02 -.828E+02   0.416E+02 -.995E+02 0.109E+03   0.336E+01 0.192E+02 -.258E+02   -.143E-03 -.840E-04 0.369E-03
   -.484E+02 0.756E+02 -.103E+03   0.476E+02 -.955E+02 0.131E+03   0.737E+00 0.198E+02 -.282E+02   -.194E-03 0.241E-03 -.182E-03
   0.417E+02 0.838E+02 0.101E+03   -.584E+02 -.956E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   0.215E-04 -.250E-03 -.550E-03
   0.504E+02 0.696E+02 0.104E+03   -.667E+02 -.809E+02 -.129E+03   0.163E+02 0.112E+02 0.256E+02   -.200E-03 -.259E-02 0.865E-03
   0.456E+02 0.810E+02 0.973E+02   -.628E+02 -.911E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.164E-04 -.274E-03 -.107E-03
   -.441E+02 -.758E+02 -.102E+03   0.617E+02 0.849E+02 0.129E+03   -.176E+02 -.912E+01 -.270E+02   0.424E-04 -.758E-04 -.546E-03
   -.499E+02 -.715E+02 -.990E+02   0.677E+02 0.804E+02 0.124E+03   -.178E+02 -.897E+01 -.253E+02   0.129E-03 -.883E-03 0.195E-03
   -.415E+02 -.817E+02 -.101E+03   0.592E+02 0.920E+02 0.129E+03   -.176E+02 -.103E+02 -.279E+02   -.192E-03 0.138E-03 -.513E-03
   -.653E+02 -.237E+02 -.328E+01   0.910E+02 0.428E+02 0.362E+01   -.257E+02 -.191E+02 -.340E+00   0.267E-03 0.304E-03 -.372E-03
   -.749E+02 -.247E+02 -.452E+01   0.101E+03 0.440E+02 0.579E+01   -.259E+02 -.194E+02 -.126E+01   0.345E-03 -.404E-04 0.453E-03
   -.655E+02 -.245E+02 -.149E+01   0.915E+02 0.434E+02 0.192E+01   -.260E+02 -.188E+02 -.431E+00   0.352E-03 0.532E-03 0.241E-03
   0.626E+02 0.251E+02 0.267E+01   -.885E+02 -.440E+02 -.302E+01   0.259E+02 0.189E+02 0.352E+00   0.237E-03 0.260E-03 -.499E-03
   0.754E+02 0.224E+02 0.416E+01   -.995E+02 -.435E+02 -.470E+01   0.241E+02 0.211E+02 0.530E+00   0.450E-03 -.160E-03 0.515E-03
   0.640E+02 0.232E+02 0.203E+00   -.897E+02 -.423E+02 -.146E+00   0.257E+02 0.192E+02 -.578E-01   0.445E-03 0.487E-03 -.157E-03
   0.523E+02 -.411E+02 -.330E+01   -.817E+02 0.538E+02 0.343E+01   0.295E+02 -.127E+02 -.126E+00   -.415E-03 0.816E-04 -.448E-03
   0.535E+02 -.330E+02 -.288E+01   -.829E+02 0.465E+02 0.268E+01   0.294E+02 -.135E+02 0.201E+00   -.514E-03 0.412E-04 0.245E-03
   0.511E+02 -.472E+02 0.156E+01   -.803E+02 0.603E+02 -.106E+01   0.293E+02 -.130E+02 -.510E+00   -.594E-03 -.131E-03 0.703E-04
   -.521E+02 0.475E+02 0.195E+01   0.812E+02 -.602E+02 -.249E+01   -.291E+02 0.127E+02 0.533E+00   -.358E-03 -.424E-04 -.467E-03
   -.594E+02 0.165E+02 0.630E+01   0.902E+02 -.268E+02 -.678E+01   -.308E+02 0.102E+02 0.488E+00   -.616E-03 -.985E-03 0.783E-03
   -.525E+02 0.428E+02 0.295E+00   0.820E+02 -.556E+02 -.395E+00   -.295E+02 0.128E+02 0.104E+00   -.632E-03 0.232E-03 -.376E-04
   0.111E+02 0.663E+02 0.157E+01   -.734E+01 -.981E+02 -.183E+01   -.375E+01 0.318E+02 0.254E+00   0.449E-04 -.487E-03 -.419E-03
   0.273E+01 0.680E+02 0.710E+01   0.211E+01 -.997E+02 -.746E+01   -.482E+01 0.317E+02 0.346E+00   0.590E-03 -.312E-03 0.771E-05
   0.100E+02 0.699E+02 0.328E+01   -.637E+01 -.102E+03 -.337E+01   -.365E+01 0.318E+02 0.861E-01   0.234E-03 -.581E-03 0.210E-03
   -.860E+01 -.705E+02 -.824E+01   0.510E+01 0.103E+03 0.904E+01   0.350E+01 -.321E+02 -.800E+00   0.155E-04 -.430E-03 -.448E-03
   0.724E+01 -.618E+02 -.117E+01   -.139E+02 0.933E+02 0.121E+01   0.672E+01 -.315E+02 -.331E-01   0.446E-03 -.202E-03 0.644E-03
   -.105E+02 -.663E+02 -.358E+01   0.672E+01 0.982E+02 0.405E+01   0.378E+01 -.319E+02 -.462E+00   0.108E-03 -.677E-03 -.547E-04
   -.859E+02 0.129E+02 0.273E+01   0.114E+03 0.188E+01 -.368E+01   -.285E+02 -.148E+02 0.942E+00   -.197E-03 -.896E-05 -.312E-03
   -.823E+02 0.353E+01 0.253E+02   0.110E+03 0.121E+02 -.291E+02   -.279E+02 -.156E+02 0.378E+01   -.833E-04 0.113E-04 0.137E-03
   -.874E+02 0.152E+02 0.127E+01   0.116E+03 -.233E+00 -.182E+01   -.285E+02 -.150E+02 0.558E+00   -.206E-03 0.395E-05 0.322E-03
   0.850E+02 -.139E+02 -.212E+01   -.114E+03 -.890E+00 0.175E+01   0.286E+02 0.148E+02 0.380E+00   -.285E-03 -.996E-04 -.271E-03
   0.637E+02 0.850E+01 -.143E+02   -.899E+02 -.251E+02 0.161E+02   0.262E+02 0.166E+02 -.181E+01   0.388E-04 -.484E-05 0.279E-03
   0.852E+02 -.128E+02 0.140E+01   -.114E+03 -.199E+01 -.170E+01   0.284E+02 0.148E+02 0.309E+00   -.237E-03 -.144E-03 0.286E-04
   0.324E+02 -.805E+02 0.372E+01   -.594E+02 0.978E+02 -.477E+01   0.270E+02 -.172E+02 0.106E+01   0.940E-05 -.149E-03 -.296E-03
   0.354E+02 -.738E+02 0.102E+02   -.626E+02 0.907E+02 -.131E+02   0.273E+02 -.169E+02 0.296E+01   0.371E-04 -.153E-03 0.237E-03
   0.323E+02 -.854E+02 0.359E+01   -.595E+02 0.103E+03 -.437E+01   0.272E+02 -.175E+02 0.794E+00   -.247E-04 -.217E-03 0.480E-03
   -.339E+02 0.837E+02 -.139E+01   0.611E+02 -.101E+03 0.871E+00   -.272E+02 0.176E+02 0.525E+00   -.272E-04 -.196E-03 -.145E-03
   -.523E+02 0.550E+02 -.212E+01   0.802E+02 -.687E+02 0.322E+01   -.279E+02 0.137E+02 -.112E+01   -.580E-04 -.101E-03 0.126E-03
   -.316E+02 0.804E+02 -.124E+01   0.587E+02 -.976E+02 0.124E+01   -.270E+02 0.172E+02 0.193E-02   0.118E-03 -.168E-03 -.444E-04
   0.552E+02 0.676E+02 -.318E+01   -.566E+02 -.996E+02 0.297E+01   0.144E+01 0.321E+02 0.208E+00   0.134E-03 0.168E-03 -.234E-03
   0.682E+02 0.717E+02 -.540E+01   -.710E+02 -.104E+03 0.575E+01   0.287E+01 0.323E+02 -.338E+00   -.304E-03 -.273E-03 0.501E-03
   0.558E+02 0.649E+02 -.304E+01   -.573E+02 -.971E+02 0.371E+01   0.151E+01 0.321E+02 -.644E+00   0.159E-03 0.443E-04 0.532E-03
   -.523E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.215E+01   0.564E-04 0.880E-04 -.360E-03
   -.431E+02 -.631E+02 0.157E+02   0.430E+02 0.944E+02 -.181E+02   0.107E+00 -.314E+02 0.237E+01   0.136E-03 -.850E-03 -.361E-03
   -.546E+02 -.684E+02 0.519E+01   0.559E+02 0.100E+03 -.607E+01   -.138E+01 -.321E+02 0.885E+00   0.102E-03 0.221E-03 -.119E-03
   -.119E+00 0.235E+00 0.293E+02   0.244E+00 0.133E+00 -.622E+02   -.126E+00 -.369E+00 0.329E+02   -.661E-05 -.531E-04 -.435E-03
   -.140E+02 -.325E+02 0.161E+02   0.224E+02 0.516E+02 -.413E+02   -.840E+01 -.190E+02 0.251E+02   0.728E-03 0.144E-02 -.247E-02
   0.201E+01 0.322E+01 0.461E+02   -.210E+01 -.307E+01 -.790E+02   0.934E-01 -.151E+00 0.330E+02   0.208E-04 0.376E-04 0.101E-02
   0.193E+00 -.968E+00 0.270E+02   0.309E+00 0.224E+01 -.598E+02   -.506E+00 -.128E+01 0.327E+02   -.453E-04 -.105E-03 0.270E-03
   0.308E+02 0.662E+02 -.698E+01   -.446E+02 -.104E+03 -.264E+01   0.138E+02 0.376E+02 0.963E+01   0.156E-02 0.331E-02 -.245E-02
   0.172E+00 0.356E+00 0.326E+02   -.214E+00 -.180E+00 -.655E+02   0.414E-01 -.175E+00 0.329E+02   -.162E-04 -.249E-04 -.219E-03
   0.106E+03 0.450E+02 0.328E+00   -.104E+03 -.458E+02 -.281E+00   -.191E+01 0.823E+00 -.421E-01   0.290E-03 -.253E-03 -.707E-03
   0.979E+02 0.338E+02 -.412E+01   -.958E+02 -.344E+02 0.371E+01   -.206E+01 0.597E+00 0.391E+00   -.719E-04 -.625E-03 0.492E-03
   0.111E+03 0.473E+02 0.151E+02   -.109E+03 -.481E+02 -.144E+02   -.183E+01 0.790E+00 -.743E+00   0.432E-03 -.271E-03 0.503E-03
   -.107E+03 -.474E+02 -.296E+01   0.105E+03 0.481E+02 0.256E+01   0.197E+01 -.781E+00 0.409E+00   0.302E-03 -.329E-03 -.723E-03
   -.108E+03 -.595E+02 -.121E+01   0.105E+03 0.587E+02 0.149E+01   0.263E+01 0.887E+00 -.298E+00   0.232E-03 -.679E-03 0.108E-02
   -.108E+03 -.474E+02 0.122E+02   0.106E+03 0.482E+02 -.116E+02   0.200E+01 -.780E+00 -.517E+00   0.329E-03 -.245E-03 -.306E-03
   -.960E+02 0.699E+02 0.189E+01   0.956E+02 -.678E+02 -.185E+01   0.333E+00 -.211E+01 -.384E-01   0.307E-04 0.304E-03 -.766E-03
   -.908E+02 0.590E+02 -.757E+01   0.906E+02 -.573E+02 0.648E+01   0.235E+00 -.176E+01 0.108E+01   0.740E-04 0.632E-03 -.292E-04
   -.972E+02 0.772E+02 0.211E+02   0.971E+02 -.751E+02 -.203E+02   0.103E+00 -.205E+01 -.750E+00   0.774E-04 0.482E-03 0.683E-03
   0.890E+02 -.736E+02 -.144E+01   -.888E+02 0.714E+02 0.118E+01   -.229E+00 0.213E+01 0.263E+00   -.523E-04 0.291E-03 -.630E-03
   0.116E+03 -.480E+02 -.595E+00   -.114E+03 0.460E+02 0.819E+00   -.286E+01 0.200E+01 -.228E+00   -.194E-03 0.932E-03 0.678E-03
   0.954E+02 -.696E+02 0.871E+01   -.951E+02 0.675E+02 -.820E+01   -.321E+00 0.211E+01 -.497E+00   0.169E-04 0.269E-03 -.195E-03
   -.109E+02 -.118E+03 0.297E+01   0.927E+01 0.117E+03 -.288E+01   0.161E+01 0.134E+01 -.928E-01   -.402E-03 -.198E-03 -.742E-03
   0.407E+01 -.107E+03 -.754E+01   -.514E+01 0.105E+03 0.674E+01   0.104E+01 0.147E+01 0.792E+00   -.368E-03 -.837E-04 -.727E-04
   -.826E+01 -.119E+03 0.245E+02   0.663E+01 0.118E+03 -.237E+02   0.163E+01 0.119E+01 -.798E+00   -.428E-03 -.226E-03 0.646E-03
   0.148E+02 0.112E+03 -.728E+01   -.131E+02 -.111E+03 0.679E+01   -.173E+01 -.129E+01 0.496E+00   -.400E-03 -.220E-03 -.562E-03
   -.371E+02 0.117E+03 -.692E-02   0.362E+02 -.114E+03 0.270E-02   0.831E+00 -.330E+01 0.339E-02   -.257E-03 -.165E-03 0.707E-03
   0.119E+02 0.118E+03 0.872E+01   -.102E+02 -.116E+03 -.823E+01   -.164E+01 -.132E+01 -.485E+00   -.355E-03 -.138E-03 -.209E-03
   0.216E+01 0.695E+01 -.643E+02   -.186E+01 -.693E+01 0.638E+02   -.300E+00 -.307E-01 0.465E+00   -.416E-04 -.136E-03 -.283E-03
   -.134E+02 0.149E+01 -.363E+02   0.131E+02 -.155E+01 0.371E+02   0.357E+00 0.439E-01 -.790E+00   0.205E-04 -.356E-03 0.766E-03
   0.186E+01 0.854E+00 -.505E+02   -.180E+01 -.841E+00 0.509E+02   -.601E-01 -.172E-01 -.376E+00   0.228E-04 -.101E-03 -.619E-03
   0.313E+01 0.153E+02 0.385E+02   -.303E+01 -.150E+02 -.392E+02   -.111E+00 -.345E+00 0.755E+00   -.637E-04 -.727E-04 -.345E-03
   0.299E+01 -.858E+01 0.659E+02   -.327E+01 0.858E+01 -.650E+02   0.277E+00 -.520E-02 -.906E+00   -.601E-04 -.669E-04 0.788E-03
   -.626E+00 -.537E+00 0.534E+02   0.634E+00 0.534E+00 -.533E+02   -.969E-02 0.428E-02 -.912E-01   -.165E-04 0.788E-04 -.580E-03
   0.477E+01 0.995E+00 -.628E+02   -.463E+01 -.100E+01 0.626E+02   -.141E+00 0.184E-02 0.216E+00   -.156E-04 -.434E-04 -.850E-03
   0.893E+01 -.197E+02 -.556E+02   -.924E+01 0.194E+02 0.549E+02   0.304E+00 0.275E+00 0.644E+00   0.371E-05 -.251E-03 0.110E-02
   0.281E+01 -.293E+00 -.404E+02   -.276E+01 0.293E+00 0.413E+02   -.510E-01 -.724E-02 -.897E+00   0.287E-04 -.389E-04 0.858E-04
   -.620E+01 0.330E+01 0.427E+02   0.615E+01 -.328E+01 -.431E+02   0.484E-01 -.200E-01 0.457E+00   -.102E-03 0.285E-04 -.870E-03
   -.152E+02 0.257E+02 0.384E+02   0.151E+02 -.255E+02 -.393E+02   0.389E-01 -.175E+00 0.935E+00   -.132E-03 -.330E-04 0.774E-03
   -.380E+01 -.145E+01 0.672E+02   0.370E+01 0.147E+01 -.666E+02   0.106E+00 -.199E-01 -.609E+00   -.498E-05 -.876E-05 0.240E-03
   0.102E+02 0.412E+02 0.308E+00   -.113E+02 -.404E+02 -.160E+00   0.101E+01 -.772E+00 -.140E+00   -.364E-05 0.480E-03 -.375E-03
   0.852E+01 0.335E+02 0.983E+01   -.966E+01 -.329E+02 -.978E+01   0.115E+01 -.615E+00 -.649E-01   -.519E-04 0.490E-03 0.279E-03
   0.850E+01 0.442E+02 -.828E+00   -.949E+01 -.433E+02 0.129E+01   0.100E+01 -.860E+00 -.460E+00   -.359E-05 0.614E-03 0.241E-03
   -.670E+01 -.431E+02 -.316E-01   0.769E+01 0.422E+02 -.951E-01   -.994E+00 0.822E+00 0.128E+00   0.134E-04 0.464E-03 -.337E-03
   -.201E+02 -.343E+02 -.312E+01   0.219E+02 0.332E+02 0.303E+01   -.179E+01 0.104E+01 0.770E-01   -.995E-04 0.607E-03 0.469E-03
   -.981E+01 -.411E+02 0.134E+01   0.108E+02 0.403E+02 -.946E+00   -.102E+01 0.745E+00 -.382E+00   -.634E-05 0.550E-03 -.159E-03
   -.410E+02 -.131E+02 0.421E+00   0.409E+02 0.118E+02 -.277E+00   0.188E+00 0.130E+01 -.136E+00   -.433E-03 -.223E-03 -.395E-03
   -.411E+02 -.129E+02 0.555E+01   0.409E+02 0.117E+02 -.592E+01   0.164E+00 0.122E+01 0.367E+00   -.289E-03 -.291E-03 0.276E-03
   -.434E+02 -.138E+02 -.107E+01   0.430E+02 0.126E+02 0.174E+01   0.346E+00 0.120E+01 -.668E+00   -.550E-03 -.295E-03 0.211E-03
   0.408E+02 0.143E+02 0.167E+01   -.406E+02 -.131E+02 -.167E+01   -.251E+00 -.124E+01 0.798E-02   -.433E-03 -.207E-03 -.343E-03
   0.491E+02 0.155E+01 0.275E+00   -.491E+02 0.586E+00 -.173E+00   -.690E-01 -.213E+01 -.119E+00   -.283E-03 -.376E-03 0.478E-03
   0.411E+02 0.122E+02 0.777E+00   -.410E+02 -.109E+02 -.451E+00   -.140E+00 -.128E+01 -.320E+00   -.490E-03 -.297E-03 -.138E-03
   0.316E+02 -.281E+02 -.135E+01   -.305E+02 0.286E+02 0.151E+01   -.116E+01 -.498E+00 -.151E+00   0.444E-03 -.229E-03 -.394E-03
   0.310E+02 -.249E+02 -.415E+01   -.304E+02 0.252E+02 0.362E+01   -.671E+00 -.277E+00 0.535E+00   0.387E-03 -.312E-03 0.768E-04
   0.322E+02 -.338E+02 0.212E+01   -.310E+02 0.342E+02 -.149E+01   -.123E+01 -.399E+00 -.638E+00   0.502E-03 -.330E-03 0.295E-03
   -.301E+02 0.281E+02 0.147E+00   0.288E+02 -.287E+02 -.256E+00   0.126E+01 0.606E+00 0.110E+00   0.388E-03 -.255E-03 -.325E-03
   -.195E+02 0.129E+02 0.935E+01   0.189E+02 -.140E+02 -.815E+01   0.577E+00 0.106E+01 -.120E+01   0.370E-03 -.520E-03 0.454E-03
   -.318E+02 0.288E+02 0.787E+00   0.306E+02 -.292E+02 -.334E+00   0.117E+01 0.489E+00 -.443E+00   0.501E-03 -.224E-03 -.153E-03
   0.118E+01 0.199E+01 -.752E+02   -.132E+01 -.227E+01 0.830E+02   0.127E+00 0.278E+00 -.784E+01   0.545E-05 0.388E-05 0.199E-04
   -.497E+01 -.154E+02 -.719E+02   0.606E+01 0.185E+02 0.792E+02   -.109E+01 -.308E+01 -.735E+01   0.107E-03 0.238E-03 -.267E-04
   -.122E+00 0.240E+00 -.754E+02   0.133E+00 -.276E+00 0.832E+02   -.122E-01 0.328E-01 -.785E+01   0.175E-06 -.494E-05 -.381E-04
   0.254E+00 0.768E+00 -.753E+02   -.291E+00 -.850E+00 0.832E+02   0.338E-01 0.795E-01 -.786E+01   0.720E-06 -.670E-05 -.123E-03
   -.996E+01 -.241E+02 0.482E+02   0.118E+02 0.292E+02 -.534E+02   -.181E+01 -.491E+01 0.520E+01   0.515E-04 0.733E-04 0.962E-04
   0.790E-01 0.866E+00 -.742E+02   -.753E-01 -.951E+00 0.820E+02   -.742E-02 0.789E-01 -.785E+01   -.150E-05 -.183E-05 -.539E-05
   0.139E+02 0.283E+02 -.607E+02   -.158E+02 -.326E+02 0.669E+02   0.199E+01 0.448E+01 -.611E+01   0.417E-04 0.643E-04 0.491E-04
 -----------------------------------------------------------------------------------------------
   -.219E+01 -.128E+02 -.124E+03   0.249E-13 0.199E-12 0.227E-12   0.219E+01 0.128E+02 0.124E+03   0.211E-04 -.524E-02 -.349E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84567      0.70599      0.42783        -0.003835      0.002705     -0.002542
      2.69727      0.61671      7.40458         0.017471      0.006178     -0.011514
      2.84566      0.68771     14.24482         0.005399     -0.000930      0.005862
      1.89697      7.54528      6.38588         0.002091     -0.002982     -0.009935
      2.04855      7.56935     13.26868         0.020921     -0.003539      0.000078
      1.89336      7.55924     20.20793         0.001546      0.002414     -0.005237
      7.57138      2.12713      0.44120        -0.002550     -0.003051     -0.001356
      7.69385      2.08651      7.41588        -0.011397      0.004601     -0.008829
      7.49782      2.12398     14.27160        -0.016236      0.005699      0.005151
     -2.65991      6.12995      6.35709        -0.014618     -0.003000     -0.003263
     -2.85553      6.22553     13.24165        -0.011464     -0.000098     -0.004482
     -2.71232      6.14286     20.19499        -0.006805     -0.003630     -0.006271
      3.95375      5.46843      0.42221         0.001734     -0.004402     -0.004542
      3.95270      5.40009      7.32955        -0.007866     -0.032864     -0.007431
      3.93484      5.38472     14.22245        -0.004820     -0.029160     -0.012684
      0.84162      2.93605      6.42871        -0.000881     -0.005484     -0.006920
      0.77570      2.72013     13.33933        -0.005661      0.015475      0.019730
      0.83856      2.89266     20.22188         0.004447      0.005801     -0.000444
      1.94042      7.62523      3.88982        -0.009257     -0.005650     -0.004792
      1.92877      7.55084     10.77725         0.021516      0.007830      0.008045
      1.92795      7.59270     17.70635        -0.004637     -0.000073      0.001929
      2.93125      0.74145      2.93020        -0.000468     -0.001516      0.002357
      3.00836      0.73997      9.88728         0.011982     -0.010646     -0.002302
      2.89806      0.69768     16.74679         0.003259     -0.007871      0.009819
     -2.71437      6.16404      3.85853         0.002374     -0.006113      0.000261
     -2.72229      6.16804     10.75350        -0.021624      0.003138      0.000999
     -2.73712      6.15114     17.69205        -0.000920     -0.002098      0.000961
      7.47014      2.16991      2.94071        -0.004054     -0.002771      0.003269
      7.34901      2.20213      9.88666        -0.010269     -0.010571     -0.001641
      7.45900      2.15916     16.76978        -0.002174     -0.003587      0.011539
      0.83645      2.74390      3.92572        -0.004741     -0.004864     -0.001721
      0.75168      2.48785     10.89107        -0.000086     -0.068070      0.026605
      0.82027      2.81119     17.72306         0.001036     -0.003745      0.007660
      3.97008      5.43161      2.92437        -0.000288      0.003070      0.000200
      3.96548      5.43975      9.84005         0.004888     -0.019935     -0.001356
      3.95431      5.43506     16.73116         0.001249      0.018644     -0.005220
     -0.82881      4.04049      1.69400        -0.012209     -0.007849      0.003650
     -0.83593      4.03860      8.69072        -0.008457     -0.015390      0.008073
     -0.85352      4.02203     15.50487        -0.018382     -0.004843      0.003602
      5.64169      4.26974      5.10441        -0.013476     -0.009001     -0.003371
      5.65710      4.22024     12.00500        -0.001136     -0.016899     -0.002039
      5.62651      4.25488     18.94185        -0.016043     -0.008944     -0.001480
      1.72286      5.54590      1.68211         0.009723     -0.007790      0.000517
      1.72218      5.56940      8.59658         0.009257     -0.007564      0.003445
      1.71085      5.52032     15.48812         0.008593     -0.013694     -0.007086
      3.07069      2.74956      5.15394         0.004371     -0.007991     -0.003631
      3.03353      2.67039     12.06316         0.000376     -0.041417      0.011833
      3.06926      2.75617     18.94600         0.014483     -0.007617      0.003994
     -0.84741      7.01221      1.65949        -0.002673      0.011001     -0.000738
     -0.83665      7.00288      8.58489         0.017147      0.009513     -0.013921
     -0.86754      6.97847     15.46862         0.005637      0.005698     -0.004015
      5.67481      1.31255      5.17471        -0.003119      0.005022     -0.001219
      5.65593      1.25236     12.06269         0.010434      0.006022      0.006546
      5.64477      1.28824     18.96249        -0.002611      0.013974      0.004831
      5.04087      1.05074      1.62033         0.002525      0.002708      0.000150
      4.99053      1.06382      8.42005         0.013315      0.006381     -0.004132
      5.02564      1.01822     15.44996         0.008228      0.000050      0.007376
     -0.23948      7.27928      5.11448         0.000169     -0.000957      0.005004
     -0.15242      7.18859     12.11932         0.020387     -0.001536     -0.003609
     -0.24379      7.24950     18.92859         0.004601      0.002600      0.006805
      6.16318      3.85242      1.62530        -0.007433     -0.000043      0.002370
      6.16713      3.84522      8.45416        -0.008430      0.001777      0.001210
      6.13793      3.85528     15.46634        -0.012438      0.004000      0.015582
     -1.34767      4.43142      5.08270        -0.009189     -0.001481      0.008589
     -1.37403      4.53631     12.09180        -0.004036      0.010565     -0.015222
     -1.36618      4.44386     18.93163        -0.008762      0.001020      0.002628
      3.16386      3.42204      1.65963         0.001952     -0.006711      0.005403
      3.10605      3.41061      8.62665        -0.014286     -0.019268      0.012885
      3.14402      3.39044     15.50836         0.002697     -0.010780      0.022090
      1.62653      4.86967      5.05317        -0.003012     -0.009025     -0.000250
      1.52801      4.70343     11.95912         0.003993     -0.035321     -0.041750
      1.62767      4.87846     18.90959         0.003444     -0.006242     -0.001084
      0.01396      0.01450      1.90538        -0.000886     -0.001009     -0.002566
      4.71538      8.16614      8.89474         0.007124      0.020606     -0.100662
      4.76805      8.27604     15.73124        -0.000275      0.000463      0.013448
      0.01183     -0.00255      5.37476        -0.004663     -0.005566      0.000072
      9.57974      0.06903     12.08153         0.038582      0.084691      0.004687
      0.00630      0.01071     19.16720        -0.000316      0.000511     -0.002234
      1.20505      2.08600      1.67183        -0.001776     -0.000707      0.003631
      1.12221      1.99585      8.57291         0.003933      0.001012     -0.018145
      1.19971      2.05620     15.56797         0.002011     -0.006792      0.010765
      3.58076      6.21019      5.09178        -0.005118     -0.005386      0.001462
      3.50515      6.02931     12.04589         0.007177      0.003114     -0.016129
      3.58466      6.20902     18.95367        -0.001087      0.000144      0.000708
      7.17244      0.01626      1.65937        -0.001130     -0.003180      0.001892
      7.10997      0.01718      8.52573         0.001556     -0.009711     -0.013155
      7.16604      0.00401     15.52843         0.003267     -0.001691      0.004338
      2.39299      0.01635      5.08969        -0.003844     -0.005744      0.002908
      2.64523     -0.01049     12.03993         0.004838     -0.003597     -0.002156
      2.40047      0.00585     18.95969         0.000115     -0.004367      0.004857
     -3.57033      6.21440      1.64788         0.000486     -0.000548      0.002539
     -3.50178      6.19319      8.48442        -0.035869     -0.005952     -0.005440
      5.96150      6.21521     15.50865        -0.000188      0.002580     -0.000274
     -1.18658      2.06706      5.10745        -0.003020     -0.003624      0.003808
      8.01995      2.29150     12.06371        -0.042042      0.007219     -0.000114
     -1.19187      2.08298     18.96995         0.001884      0.001349      0.005995
      0.03359      5.50101      6.82661        -0.002717     -0.006831      0.001462
      0.02133      5.46387     13.82821         0.004627     -0.017327     -0.006365
      0.01848      5.51880     20.68924         0.000270     -0.004133      0.004221
      4.74096      2.85671      6.79221        -0.005978     -0.001059     -0.000133
      4.73862      2.77084     13.79237        -0.005769     -0.001365      0.009834
      4.77348      2.78334     20.66388        -0.001146      0.001236      0.006262
      4.80114      2.75682      3.38302        -0.000607     -0.005231      0.002411
      4.76091      2.72013     10.25415        -0.004738     -0.009731     -0.003157
      4.79135      2.74767     17.25589         0.001710     -0.007672      0.006800
     -0.00069      5.56192      3.36363        -0.004494      0.000035      0.002971
     -0.00351      5.58518     10.27890        -0.003633      0.007732     -0.009939
     -0.01097      5.52797     17.23496        -0.000413      0.000423      0.000176
      3.68761      0.27073      1.65857         0.000973     -0.022298      0.006924
      3.66199      0.25537      8.56125         0.013740     -0.019854     -0.010246
      3.67256      0.23908     15.48683         0.006513     -0.025101     -0.002267
      1.11878      8.05022      5.13698        -0.002963     -0.021244      0.000690
      1.18346      8.00202     12.05996         0.019608     -0.019931     -0.009092
      1.10959      8.03009     18.95594         0.003162     -0.028871      0.009350
      7.51428      3.06929      1.67525         0.014251      0.010577      0.008327
      7.51084      3.06682      8.59983         0.009443      0.007143     -0.002915
      7.48155      3.06331     15.51493         0.010208      0.017223      0.002099
     -2.69193      5.22561      5.09420         0.010435      0.007308      0.004485
     -2.75504      5.27854     12.02280         0.005124      0.013771     -0.016408
     -2.71859      5.22678     18.94408         0.019282      0.016377      0.005445
      3.16764      4.98433      1.67313        -0.019777      0.007567      0.007238
      3.15198      4.97297      8.59017        -0.021864     -0.006269      0.006885
      3.15331      4.95179     15.50080        -0.020477      0.001296     -0.010323
      1.62325      3.30858      5.13628        -0.017053      0.002619      0.000541
      1.55601      3.14193     12.06600        -0.015102     -0.021362     -0.005216
      1.62490      3.31678     18.95535        -0.024908      0.010033      0.009432
     -4.77985      8.23474      6.35246        -0.009153     -0.008676      0.008997
      0.17067      0.47288     12.96833        -0.006141      0.026873     -0.042902
      0.00782      0.00632     20.14620        -0.001004     -0.002689      0.001203
      0.00981      0.00424      2.88360        -0.002475     -0.002796      0.002009
      0.28052      0.76483     11.40491         0.062092      0.184290      0.019876
      4.76929      8.26691     16.71080        -0.003778     -0.006508      0.017507
      4.46783      7.60554      9.65796         0.071092      0.181759      0.038562
 -----------------------------------------------------------------------------------
    total drift:                                0.001725     -0.007827     -0.002509


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.54157921 eV

  energy  without entropy=     -941.54157921  energy(sigma->0) =     -941.54157921
 
 d Force = 0.2451029E-02[ 0.225E-02, 0.265E-02]  d Energy = 0.2455275E-02-0.425E-05
 d Force =-0.1842687E+00[-0.186E+00,-0.183E+00]  d Ewald  =-0.1842700E+00 0.122E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80234     -4.49255     -0.32066
     -4.49255    -51.33467     -0.91891
     -0.32066     -0.91891    -49.06624
  FORCES: max atom, RMS     0.198941    0.032730
  FORCE total and by dimension    0.377459    0.184290
  Stress total and by dimension   86.409911   51.334669
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.687E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.4924
 eigenvalue spectrum of G is  0.2435  2.7414


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.09 KBytes
  max/ min on nodes  :       5756.77       4785.80

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    9.62: real time    9.66


----------------------------------------- Iteration   60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.2995353E-02  (-0.1755328E-01)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8756536 magnetization 

 Broyden mixing:
  rms(total) = 0.10565E-01    rms(broyden)= 0.10505E-01
  rms(prec ) = 0.10760E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.23858750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87220624
  PAW double counting   =    101758.36084854  -101754.67310684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.82647831
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54457459 eV

  energy without entropy =     -941.54457459  energy(sigma->0) =     -941.54457459


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3878317E-03  (-0.4568605E-03)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8756323 magnetization 

 Broyden mixing:
  rms(total) = 0.48418E-02    rms(broyden)= 0.48281E-02
  rms(prec ) = 0.50596E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9990
  0.9990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.25582811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87326337
  PAW double counting   =    101758.69763599  -101755.00913008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.81144688
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54496242 eV

  energy without entropy =     -941.54496242  energy(sigma->0) =     -941.54496242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4962
 total energy-change (2. order) : 0.4013452E-04  (-0.1280588E-04)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8756217 magnetization 

 Broyden mixing:
  rms(total) = 0.28981E-02    rms(broyden)= 0.28965E-02
  rms(prec ) = 0.30375E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6365
  1.0073  2.2657

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.26324909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87363164
  PAW double counting   =    101758.73230443  -101755.04327529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80487726
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54492229 eV

  energy without entropy =     -941.54492229  energy(sigma->0) =     -941.54492229


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4053
 total energy-change (2. order) : 0.6452625E-05  (-0.1056696E-04)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8756034 magnetization 

 Broyden mixing:
  rms(total) = 0.85806E-03    rms(broyden)= 0.85677E-03
  rms(prec ) = 0.91525E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4088
  2.2236  1.0015  1.0015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.27240688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87403008
  PAW double counting   =    101758.74836887  -101755.05879702
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.79665417
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54491583 eV

  energy without entropy =     -941.54491583  energy(sigma->0) =     -941.54491583


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.22

 eigenvalue-minimisations  :  4390
 total energy-change (2. order) : 0.2879518E-05  (-0.7643054E-06)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8755962 magnetization 

 Broyden mixing:
  rms(total) = 0.33711E-03    rms(broyden)= 0.33686E-03
  rms(prec ) = 0.35705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3894
  2.3592  1.1224  1.1224  0.9537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.27245555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87403722
  PAW double counting   =    101758.73256655  -101755.04304124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.79656322
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54491295 eV

  energy without entropy =     -941.54491295  energy(sigma->0) =     -941.54491295


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   60(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.88

 eigenvalue-minimisations  :  2622
 total energy-change (2. order) : 0.2076558E-07  (-0.1439971E-06)
 number of electron     864.0000007 magnetization 
 augmentation part      122.8755962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49553.10785719
  -Hartree energ DENC   =    -17304.27250639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87404169
  PAW double counting   =    101758.71488554  -101755.02536519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.79651187
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54491293 eV

  energy without entropy =     -941.54491293  energy(sigma->0) =     -941.54491293


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2399       2 -71.5694       3 -71.5840       4 -71.3433       5 -71.8328
       6 -71.2537       7 -71.2273       8 -71.5458       9 -71.6446      10 -71.3612
      11 -71.7367      12 -71.2546      13 -71.2414      14 -71.5039      15 -71.6318
      16 -71.3184      17 -71.8184      18 -71.2535      19 -71.2948      20 -71.8302
      21 -71.3347      22 -71.2161      23 -71.6168      24 -71.4621      25 -71.3246
      26 -71.7609      27 -71.3253      28 -71.2061      29 -71.6763      30 -71.4810
      31 -71.2871      32 -72.0213      33 -71.3527      34 -71.2145      35 -71.6362
      36 -71.4743      37 -71.4500      38 -71.8097      39 -71.7768      40 -71.5693
      41 -72.0720      42 -71.5262      43 -71.4531      44 -71.7323      45 -71.7955
      46 -71.5744      47 -72.0212      48 -71.5321      49 -71.4602      50 -71.8082
      51 -71.7543      52 -71.5369      53 -72.1378      54 -71.5253      55 -71.4350
      56 -71.7952      57 -71.7225      58 -71.5166      59 -72.1807      60 -71.5019
      61 -71.4235      62 -71.7858      63 -71.7347      64 -71.5305      65 -72.0941
      66 -71.5011      67 -71.4329      68 -71.7174      69 -71.7516      70 -71.5309
      71 -72.1354      72 -71.5069      73 -70.9058      74 -71.2243      75 -71.1792
      76 -71.0067      77 -74.3549      78 -70.9701      79 -44.3170      80 -44.8416
      81 -44.5063      82 -44.4228      83 -45.2377      84 -44.3954      85 -44.3129
      86 -44.5969      87 -44.5736      88 -44.4260      89 -44.9997      90 -44.3747
      91 -44.3080      92 -44.6661      93 -44.5911      94 -44.4218      95 -45.1085
      96 -44.3714      97 -44.8718      98 -45.0447      99 -44.6498     100 -44.6860
     101 -45.0377     102 -44.5728     103 -44.6899     104 -45.1299     105 -44.7952
     106 -44.5818     107 -44.9982     108 -44.7313     109 -86.2719     110 -86.6268
     111 -86.5641     112 -86.3594     113 -86.9150     114 -86.3393     115 -86.2648
     116 -86.6353     117 -86.5875     118 -86.3769     119 -86.8427     120 -86.3376
     121 -86.2711     122 -86.5891     123 -86.5937     124 -86.3666     125 -86.9466
     126 -86.3452     127 -35.7190     128 -38.0235     129 -35.6798     130 -35.6333
     131 -37.5465     132 -35.8684     133 -36.0501
 
 
 
 E-fermi :   2.2783     XC(G=0): -10.0039     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3563      2.00000
      2     -36.2568      2.00000
      3     -36.2370      2.00000
      4     -36.1680      2.00000
      5     -36.1547      2.00000
      6     -36.1446      2.00000
      7     -36.1216      2.00000
      8     -35.9776      2.00000
      9     -35.9513      2.00000
     10     -35.9082      2.00000
     11     -35.8499      2.00000
     12     -35.8177      2.00000
     13     -35.7959      2.00000
     14     -35.7927      2.00000
     15     -35.7616      2.00000
     16     -35.7274      2.00000
     17     -35.7155      2.00000
     18     -35.7008      2.00000
     19     -35.7006      2.00000
     20     -35.6915      2.00000
     21     -35.6404      2.00000
     22     -35.5495      2.00000
     23     -35.5467      2.00000
     24     -35.5439      2.00000
     25     -35.5194      2.00000
     26     -35.5001      2.00000
     27     -35.4967      2.00000
     28     -35.4408      2.00000
     29     -35.4369      2.00000
     30     -35.4328      2.00000
     31     -19.1063      2.00000
     32     -18.6505      2.00000
     33     -18.5685      2.00000
     34     -18.4942      2.00000
     35     -18.3589      2.00000
     36     -18.3321      2.00000
     37     -18.3166      2.00000
     38     -18.2766      2.00000
     39     -18.2342      2.00000
     40     -18.2161      2.00000
     41     -18.1013      2.00000
     42     -18.0749      2.00000
     43     -18.0475      2.00000
     44     -18.0355      2.00000
     45     -18.0151      2.00000
     46     -18.0123      2.00000
     47     -17.9659      2.00000
     48     -17.8873      2.00000
     49     -17.8821      2.00000
     50     -17.6865      2.00000
     51     -17.5983      2.00000
     52     -17.5399      2.00000
     53     -17.5097      2.00000
     54     -17.5046      2.00000
     55     -17.4439      2.00000
     56     -17.4289      2.00000
     57     -17.3939      2.00000
     58     -17.3660      2.00000
     59     -17.3601      2.00000
     60     -17.3528      2.00000
     61     -17.3087      2.00000
     62     -17.2985      2.00000
     63     -17.2866      2.00000
     64     -17.2705      2.00000
     65     -17.2485      2.00000
     66     -17.2206      2.00000
     67     -17.2008      2.00000
     68     -17.1974      2.00000
     69     -17.1919      2.00000
     70     -17.1664      2.00000
     71     -17.1551      2.00000
     72     -17.1392      2.00000
     73     -17.1122      2.00000
     74     -17.1122      2.00000
     75     -17.0787      2.00000
     76     -17.0715      2.00000
     77     -17.0645      2.00000
     78     -17.0562      2.00000
     79     -17.0482      2.00000
     80     -17.0472      2.00000
     81     -17.0282      2.00000
     82     -17.0211      2.00000
     83     -17.0153      2.00000
     84     -16.9987      2.00000
     85     -16.9806      2.00000
     86     -16.9686      2.00000
     87     -16.9640      2.00000
     88     -16.9472      2.00000
     89     -16.9439      2.00000
     90     -16.9414      2.00000
     91     -16.9293      2.00000
     92     -16.9110      2.00000
     93     -16.9054      2.00000
     94     -16.8940      2.00000
     95     -16.8781      2.00000
     96     -16.8659      2.00000
     97     -16.8632      2.00000
     98     -16.8547      2.00000
     99     -16.8486      2.00000
    100     -16.8390      2.00000
    101     -16.8293      2.00000
    102     -16.8221      2.00000
    103     -16.8158      2.00000
    104     -16.7992      2.00000
    105     -16.7849      2.00000
    106     -16.7763      2.00000
    107     -16.7654      2.00000
    108     -16.7630      2.00000
    109     -16.7569      2.00000
    110     -16.7494      2.00000
    111     -16.7318      2.00000
    112     -16.7187      2.00000
    113     -16.6991      2.00000
    114     -16.6933      2.00000
    115     -16.6909      2.00000
    116     -16.6809      2.00000
    117     -16.6761      2.00000
    118     -16.6737      2.00000
    119     -16.6616      2.00000
    120     -16.6587      2.00000
    121     -16.6397      2.00000
    122     -16.6289      2.00000
    123     -16.6018      2.00000
    124     -16.5986      2.00000
    125     -16.5803      2.00000
    126     -16.5747      2.00000
    127     -16.5630      2.00000
    128     -16.5605      2.00000
    129     -16.5489      2.00000
    130     -16.5436      2.00000
    131     -16.5395      2.00000
    132     -16.4743      2.00000
    133     -16.4683      2.00000
    134     -16.4493      2.00000
    135     -16.4303      2.00000
    136     -16.4276      2.00000
    137     -16.4035      2.00000
    138     -16.3509      2.00000
    139     -16.3451      2.00000
    140     -15.7666      2.00000
    141     -15.7010      2.00000
    142     -15.6869      2.00000
    143     -15.6697      2.00000
    144     -15.5743      2.00000
    145     -15.5138      2.00000
    146     -15.4786      2.00000
    147     -15.4563      2.00000
    148     -15.4183      2.00000
    149     -15.4057      2.00000
    150     -15.3894      2.00000
    151     -15.3683      2.00000
    152     -15.3664      2.00000
    153     -15.3579      2.00000
    154     -15.3476      2.00000
    155     -15.3089      2.00000
    156     -15.2858      2.00000
    157     -15.2770      2.00000
    158     -15.2425      2.00000
    159     -15.2318      2.00000
    160     -15.2010      2.00000
    161     -15.1976      2.00000
    162     -15.1872      2.00000
    163     -15.1797      2.00000
    164     -15.1760      2.00000
    165     -15.1665      2.00000
    166     -15.1554      2.00000
    167     -15.1451      2.00000
    168     -15.1322      2.00000
    169     -15.1246      2.00000
    170     -15.0951      2.00000
    171     -15.0893      2.00000
    172     -15.0687      2.00000
    173     -15.0601      2.00000
    174     -15.0585      2.00000
    175     -15.0219      2.00000
    176     -14.9863      2.00000
    177     -14.9729      2.00000
    178     -14.9690      2.00000
    179     -14.9567      2.00000
    180     -14.9516      2.00000
    181     -14.9404      2.00000
    182     -14.9339      2.00000
    183     -14.9320      2.00000
    184     -14.9307      2.00000
    185     -14.8945      2.00000
    186     -14.8557      2.00000
    187     -14.8536      2.00000
    188     -14.8392      2.00000
    189     -14.8346      2.00000
    190     -14.8276      2.00000
    191     -14.7860      2.00000
    192     -14.7625      2.00000
    193     -14.7583      2.00000
    194     -14.7445      2.00000
    195     -14.7260      2.00000
    196     -14.5730      2.00000
    197     -14.5371      2.00000
    198     -14.4541      2.00000
    199      -6.7831      2.00000
    200      -5.5223      2.00000
    201      -5.2814      2.00000
    202      -5.2121      2.00000
    203      -5.1632      2.00000
    204      -5.1153      2.00000
    205      -4.9878      2.00000
    206      -4.9552      2.00000
    207      -4.9428      2.00000
    208      -4.9248      2.00000
    209      -4.9115      2.00000
    210      -4.8156      2.00000
    211      -4.7378      2.00000
    212      -4.7312      2.00000
    213      -4.6796      2.00000
    214      -4.6697      2.00000
    215      -4.6453      2.00000
    216      -4.5916      2.00000
    217      -4.5879      2.00000
    218      -3.6551      2.00000
    219      -3.3530      2.00000
    220      -3.3225      2.00000
    221      -3.2311      2.00000
    222      -3.1667      2.00000
    223      -3.0871      2.00000
    224      -3.0827      2.00000
    225      -3.0666      2.00000
    226      -3.0635      2.00000
    227      -3.0319      2.00000
    228      -3.0067      2.00000
    229      -2.9551      2.00000
    230      -2.9363      2.00000
    231      -2.9109      2.00000
    232      -2.8935      2.00000
    233      -2.8603      2.00000
    234      -2.8507      2.00000
    235      -2.8376      2.00000
    236      -2.8351      2.00000
    237      -2.8190      2.00000
    238      -2.8099      2.00000
    239      -2.7905      2.00000
    240      -2.7825      2.00000
    241      -2.7595      2.00000
    242      -2.7485      2.00000
    243      -2.7287      2.00000
    244      -2.7168      2.00000
    245      -2.6663      2.00000
    246      -2.6624      2.00000
    247      -2.6542      2.00000
    248      -2.6340      2.00000
    249      -2.6284      2.00000
    250      -2.6130      2.00000
    251      -2.6029      2.00000
    252      -2.5691      2.00000
    253      -2.5585      2.00000
    254      -2.5324      2.00000
    255      -2.5293      2.00000
    256      -2.5213      2.00000
    257      -2.4738      2.00000
    258      -2.4614      2.00000
    259      -2.4486      2.00000
    260      -2.4418      2.00000
    261      -2.3682      2.00000
    262      -2.3579      2.00000
    263      -2.3514      2.00000
    264      -2.3479      2.00000
    265      -2.3332      2.00000
    266      -2.3127      2.00000
    267      -2.2951      2.00000
    268      -2.2858      2.00000
    269      -2.2853      2.00000
    270      -2.2056      2.00000
    271      -2.1968      2.00000
    272      -2.1911      2.00000
    273      -2.1674      2.00000
    274      -2.1662      2.00000
    275      -2.1139      2.00000
    276      -1.9623      2.00000
    277      -1.6613      2.00000
    278      -1.6509      2.00000
    279      -1.3437      2.00000
    280      -1.2684      2.00000
    281      -1.1102      2.00000
    282      -1.0886      2.00000
    283      -1.0364      2.00000
    284      -1.0062      2.00000
    285      -0.9309      2.00000
    286      -0.9005      2.00000
    287      -0.8796      2.00000
    288      -0.8553      2.00000
    289      -0.8398      2.00000
    290      -0.8189      2.00000
    291      -0.7613      2.00000
    292      -0.7575      2.00000
    293      -0.7285      2.00000
    294      -0.7033      2.00000
    295      -0.6877      2.00000
    296      -0.6680      2.00000
    297      -0.6380      2.00000
    298      -0.6228      2.00000
    299      -0.6043      2.00000
    300      -0.5918      2.00000
    301      -0.5853      2.00000
    302      -0.5725      2.00000
    303      -0.5362      2.00000
    304      -0.5248      2.00000
    305      -0.5182      2.00000
    306      -0.5108      2.00000
    307      -0.4522      2.00000
    308      -0.4353      2.00000
    309      -0.4209      2.00000
    310      -0.4124      2.00000
    311      -0.4105      2.00000
    312      -0.3989      2.00000
    313      -0.3978      2.00000
    314      -0.3785      2.00000
    315      -0.3653      2.00000
    316      -0.3539      2.00000
    317      -0.3071      2.00000
    318      -0.2919      2.00000
    319      -0.2810      2.00000
    320      -0.2756      2.00000
    321      -0.2499      2.00000
    322      -0.2420      2.00000
    323      -0.2365      2.00000
    324      -0.2325      2.00000
    325      -0.1797      2.00000
    326      -0.1772      2.00000
    327      -0.1528      2.00000
    328      -0.1279      2.00000
    329      -0.1098      2.00000
    330      -0.1008      2.00000
    331      -0.0967      2.00000
    332      -0.0872      2.00000
    333      -0.0733      2.00000
    334      -0.0689      2.00000
    335      -0.0368      2.00000
    336      -0.0002      2.00000
    337       0.0053      2.00000
    338       0.0184      2.00000
    339       0.0858      2.00000
    340       0.1070      2.00000
    341       0.1170      2.00000
    342       0.1256      2.00000
    343       0.1415      2.00000
    344       0.1575      2.00000
    345       0.1914      2.00000
    346       0.2081      2.00000
    347       0.2202      2.00000
    348       0.2342      2.00000
    349       0.2563      2.00000
    350       0.2633      2.00000
    351       0.2777      2.00000
    352       0.2881      2.00000
    353       0.3032      2.00000
    354       0.3173      2.00000
    355       0.3707      2.00000
    356       0.3719      2.00000
    357       0.4015      2.00000
    358       0.4042      2.00000
    359       0.4201      2.00000
    360       0.4316      2.00000
    361       0.4439      2.00000
    362       0.4494      2.00000
    363       0.5201      2.00000
    364       0.5222      2.00000
    365       0.5684      2.00000
    366       0.6473      2.00000
    367       0.6502      2.00000
    368       0.7600      2.00000
    369       0.7770      2.00000
    370       0.8479      2.00000
    371       0.8859      2.00000
    372       0.8938      2.00000
    373       0.9290      2.00000
    374       0.9617      2.00000
    375       0.9865      2.00000
    376       1.0064      2.00000
    377       1.0321      2.00000
    378       1.0386      2.00000
    379       1.0503      2.00000
    380       1.0859      2.00000
    381       1.1033      2.00000
    382       1.1213      2.00000
    383       1.1339      2.00000
    384       1.1540      2.00000
    385       1.1611      2.00000
    386       1.1659      2.00000
    387       1.2067      2.00000
    388       1.2218      2.00000
    389       1.2376      2.00000
    390       1.2466      2.00000
    391       1.2543      2.00000
    392       1.2706      2.00000
    393       1.2843      2.00000
    394       1.2879      2.00000
    395       1.3291      2.00000
    396       1.3465      2.00000
    397       1.3706      2.00000
    398       1.3952      2.00000
    399       1.4246      2.00000
    400       1.4363      2.00000
    401       1.4423      2.00000
    402       1.4590      2.00000
    403       1.4679      2.00000
    404       1.4727      2.00000
    405       1.4787      2.00000
    406       1.4976      2.00000
    407       1.5058      2.00000
    408       1.5389      2.00000
    409       1.5605      2.00000
    410       1.5675      2.00000
    411       1.5747      2.00000
    412       1.5870      2.00000
    413       1.5995      2.00000
    414       1.6050      2.00000
    415       1.6479      2.00000
    416       1.6508      2.00000
    417       1.6614      2.00000
    418       1.6888      2.00000
    419       1.7113      2.00000
    420       1.7404      2.00000
    421       1.7516      2.00000
    422       1.7792      2.00000
    423       1.7996      2.00000
    424       1.8182      2.00000
    425       1.8278      2.00000
    426       1.8781      2.00000
    427       1.9106      2.00000
    428       1.9133      2.00000
    429       1.9213      2.00000
    430       1.9890      2.00000
    431       1.9914      2.00000
    432       2.0080      2.00000
    433       6.8150      0.00000
    434       7.5953      0.00000
    435       7.7344      0.00000
    436       8.0637      0.00000
    437       8.1373      0.00000
    438       8.1801      0.00000
    439       8.2106      0.00000
    440       8.4122      0.00000
    441       8.4663      0.00000
    442       8.4911      0.00000
    443       8.5410      0.00000
    444       8.5434      0.00000
    445       8.5482      0.00000
    446       8.5706      0.00000
    447       8.5938      0.00000
    448       8.6187      0.00000
    449       8.6585      0.00000
    450       8.6773      0.00000
    451       8.7137      0.00000
    452       8.7417      0.00000
    453       8.7569      0.00000
    454       8.7692      0.00000
    455       8.8388      0.00000
    456       8.8502      0.00000
    457       8.8590      0.00000
    458       8.8903      0.00000
    459       8.9159      0.00000
    460       8.9347      0.00000
    461       8.9390      0.00000
    462       8.9494      0.00000
    463       8.9515      0.00000
    464       8.9712      0.00000
    465       8.9899      0.00000
    466       9.0059      0.00000
    467       9.0303      0.00000
    468       9.0643      0.00000
    469       9.1000      0.00000
    470       9.1386      0.00000
    471       9.1500      0.00000
    472       9.1548      0.00000
    473       9.1721      0.00000
    474       9.2005      0.00000
    475       9.2145      0.00000
    476       9.2262      0.00000
    477       9.2570      0.00000
    478       9.2722      0.00000
    479       9.2824      0.00000
    480       9.2884      0.00000
    481       9.3041      0.00000
    482       9.3120      0.00000
    483       9.3267      0.00000
    484       9.3366      0.00000
    485       9.3645      0.00000
    486       9.3773      0.00000
    487       9.4028      0.00000
    488       9.4385      0.00000
    489       9.4407      0.00000
    490       9.4492      0.00000
    491       9.4611      0.00000
    492       9.4772      0.00000
    493       9.4914      0.00000
    494       9.4963      0.00000
    495       9.5125      0.00000
    496       9.5205      0.00000
    497       9.5306      0.00000
    498       9.5484      0.00000
    499       9.5853      0.00000
    500       9.5946      0.00000
    501       9.5993      0.00000
    502       9.6259      0.00000
    503       9.6315      0.00000
    504       9.6469      0.00000
    505       9.6609      0.00000
    506       9.6679      0.00000
    507       9.6782      0.00000
    508       9.6980      0.00000
    509       9.7066      0.00000
    510       9.7326      0.00000
    511       9.7440      0.00000
    512       9.7539      0.00000
    513       9.7658      0.00000
    514       9.7702      0.00000
    515       9.7960      0.00000
    516       9.8047      0.00000
    517       9.8143      0.00000
    518       9.8358      0.00000
    519       9.8495      0.00000
    520       9.8570      0.00000
    521       9.8755      0.00000
    522       9.8931      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3563      2.00000
      2     -36.2568      2.00000
      3     -36.2370      2.00000
      4     -36.1680      2.00000
      5     -36.1547      2.00000
      6     -36.1446      2.00000
      7     -36.1216      2.00000
      8     -35.9776      2.00000
      9     -35.9513      2.00000
     10     -35.9082      2.00000
     11     -35.8499      2.00000
     12     -35.8177      2.00000
     13     -35.7959      2.00000
     14     -35.7927      2.00000
     15     -35.7616      2.00000
     16     -35.7274      2.00000
     17     -35.7155      2.00000
     18     -35.7008      2.00000
     19     -35.7006      2.00000
     20     -35.6915      2.00000
     21     -35.6404      2.00000
     22     -35.5495      2.00000
     23     -35.5467      2.00000
     24     -35.5439      2.00000
     25     -35.5194      2.00000
     26     -35.5001      2.00000
     27     -35.4967      2.00000
     28     -35.4408      2.00000
     29     -35.4369      2.00000
     30     -35.4328      2.00000
     31     -19.1191      2.00000
     32     -18.6780      2.00000
     33     -18.5311      2.00000
     34     -18.4564      2.00000
     35     -18.3842      2.00000
     36     -18.3367      2.00000
     37     -18.3170      2.00000
     38     -18.2689      2.00000
     39     -18.2317      2.00000
     40     -18.1933      2.00000
     41     -18.1178      2.00000
     42     -18.0972      2.00000
     43     -18.0570      2.00000
     44     -18.0356      2.00000
     45     -18.0090      2.00000
     46     -17.9971      2.00000
     47     -17.9756      2.00000
     48     -17.9074      2.00000
     49     -17.8551      2.00000
     50     -17.6415      2.00000
     51     -17.6370      2.00000
     52     -17.5319      2.00000
     53     -17.4982      2.00000
     54     -17.4915      2.00000
     55     -17.4624      2.00000
     56     -17.4459      2.00000
     57     -17.3903      2.00000
     58     -17.3734      2.00000
     59     -17.3377      2.00000
     60     -17.3299      2.00000
     61     -17.3262      2.00000
     62     -17.3011      2.00000
     63     -17.2855      2.00000
     64     -17.2516      2.00000
     65     -17.2332      2.00000
     66     -17.2222      2.00000
     67     -17.2058      2.00000
     68     -17.1938      2.00000
     69     -17.1868      2.00000
     70     -17.1715      2.00000
     71     -17.1612      2.00000
     72     -17.1547      2.00000
     73     -17.1259      2.00000
     74     -17.1028      2.00000
     75     -17.0919      2.00000
     76     -17.0836      2.00000
     77     -17.0692      2.00000
     78     -17.0567      2.00000
     79     -17.0554      2.00000
     80     -17.0392      2.00000
     81     -17.0274      2.00000
     82     -17.0179      2.00000
     83     -17.0146      2.00000
     84     -16.9984      2.00000
     85     -16.9828      2.00000
     86     -16.9773      2.00000
     87     -16.9728      2.00000
     88     -16.9560      2.00000
     89     -16.9488      2.00000
     90     -16.9365      2.00000
     91     -16.9285      2.00000
     92     -16.9171      2.00000
     93     -16.9083      2.00000
     94     -16.8901      2.00000
     95     -16.8871      2.00000
     96     -16.8718      2.00000
     97     -16.8643      2.00000
     98     -16.8532      2.00000
     99     -16.8475      2.00000
    100     -16.8408      2.00000
    101     -16.8197      2.00000
    102     -16.8141      2.00000
    103     -16.8109      2.00000
    104     -16.7964      2.00000
    105     -16.7820      2.00000
    106     -16.7752      2.00000
    107     -16.7669      2.00000
    108     -16.7635      2.00000
    109     -16.7499      2.00000
    110     -16.7424      2.00000
    111     -16.7361      2.00000
    112     -16.7188      2.00000
    113     -16.7133      2.00000
    114     -16.7050      2.00000
    115     -16.6983      2.00000
    116     -16.6948      2.00000
    117     -16.6826      2.00000
    118     -16.6752      2.00000
    119     -16.6580      2.00000
    120     -16.6368      2.00000
    121     -16.6274      2.00000
    122     -16.6198      2.00000
    123     -16.6023      2.00000
    124     -16.5877      2.00000
    125     -16.5850      2.00000
    126     -16.5792      2.00000
    127     -16.5735      2.00000
    128     -16.5577      2.00000
    129     -16.5490      2.00000
    130     -16.5434      2.00000
    131     -16.5336      2.00000
    132     -16.4917      2.00000
    133     -16.4711      2.00000
    134     -16.4429      2.00000
    135     -16.4335      2.00000
    136     -16.4088      2.00000
    137     -16.3966      2.00000
    138     -16.3670      2.00000
    139     -16.3433      2.00000
    140     -15.7726      2.00000
    141     -15.7132      2.00000
    142     -15.6833      2.00000
    143     -15.6329      2.00000
    144     -15.5595      2.00000
    145     -15.5071      2.00000
    146     -15.4883      2.00000
    147     -15.4637      2.00000
    148     -15.4498      2.00000
    149     -15.4107      2.00000
    150     -15.3810      2.00000
    151     -15.3752      2.00000
    152     -15.3625      2.00000
    153     -15.3511      2.00000
    154     -15.3348      2.00000
    155     -15.3046      2.00000
    156     -15.2942      2.00000
    157     -15.2839      2.00000
    158     -15.2448      2.00000
    159     -15.2249      2.00000
    160     -15.2141      2.00000
    161     -15.2091      2.00000
    162     -15.1973      2.00000
    163     -15.1881      2.00000
    164     -15.1781      2.00000
    165     -15.1740      2.00000
    166     -15.1663      2.00000
    167     -15.1477      2.00000
    168     -15.1377      2.00000
    169     -15.1156      2.00000
    170     -15.0943      2.00000
    171     -15.0750      2.00000
    172     -15.0722      2.00000
    173     -15.0519      2.00000
    174     -15.0425      2.00000
    175     -15.0338      2.00000
    176     -15.0138      2.00000
    177     -15.0039      2.00000
    178     -14.9848      2.00000
    179     -14.9774      2.00000
    180     -14.9574      2.00000
    181     -14.9318      2.00000
    182     -14.9201      2.00000
    183     -14.9146      2.00000
    184     -14.8960      2.00000
    185     -14.8847      2.00000
    186     -14.8676      2.00000
    187     -14.8550      2.00000
    188     -14.8453      2.00000
    189     -14.8247      2.00000
    190     -14.7954      2.00000
    191     -14.7820      2.00000
    192     -14.7715      2.00000
    193     -14.7552      2.00000
    194     -14.7304      2.00000
    195     -14.7139      2.00000
    196     -14.5610      2.00000
    197     -14.5266      2.00000
    198     -14.4577      2.00000
    199      -6.7842      2.00000
    200      -5.4426      2.00000
    201      -5.3255      2.00000
    202      -5.2311      2.00000
    203      -5.0946      2.00000
    204      -5.0739      2.00000
    205      -5.0019      2.00000
    206      -4.9773      2.00000
    207      -4.9578      2.00000
    208      -4.9302      2.00000
    209      -4.8821      2.00000
    210      -4.8012      2.00000
    211      -4.7925      2.00000
    212      -4.7487      2.00000
    213      -4.7017      2.00000
    214      -4.6778      2.00000
    215      -4.6619      2.00000
    216      -4.6033      2.00000
    217      -4.5362      2.00000
    218      -3.7826      2.00000
    219      -3.4398      2.00000
    220      -3.3948      2.00000
    221      -3.2716      2.00000
    222      -3.1973      2.00000
    223      -3.1427      2.00000
    224      -3.1126      2.00000
    225      -3.1006      2.00000
    226      -3.0828      2.00000
    227      -3.0524      2.00000
    228      -3.0154      2.00000
    229      -2.9825      2.00000
    230      -2.9649      2.00000
    231      -2.9570      2.00000
    232      -2.9378      2.00000
    233      -2.9317      2.00000
    234      -2.9056      2.00000
    235      -2.8616      2.00000
    236      -2.8191      2.00000
    237      -2.7900      2.00000
    238      -2.7806      2.00000
    239      -2.7737      2.00000
    240      -2.7590      2.00000
    241      -2.7347      2.00000
    242      -2.7270      2.00000
    243      -2.7219      2.00000
    244      -2.7019      2.00000
    245      -2.6863      2.00000
    246      -2.6715      2.00000
    247      -2.6573      2.00000
    248      -2.6328      2.00000
    249      -2.6269      2.00000
    250      -2.5910      2.00000
    251      -2.5885      2.00000
    252      -2.5765      2.00000
    253      -2.5660      2.00000
    254      -2.5379      2.00000
    255      -2.5139      2.00000
    256      -2.4924      2.00000
    257      -2.4813      2.00000
    258      -2.4460      2.00000
    259      -2.4438      2.00000
    260      -2.4014      2.00000
    261      -2.3828      2.00000
    262      -2.3714      2.00000
    263      -2.3421      2.00000
    264      -2.3358      2.00000
    265      -2.2844      2.00000
    266      -2.2690      2.00000
    267      -2.2475      2.00000
    268      -2.2188      2.00000
    269      -2.1985      2.00000
    270      -2.1957      2.00000
    271      -2.1744      2.00000
    272      -2.1449      2.00000
    273      -2.1187      2.00000
    274      -2.0860      2.00000
    275      -2.0405      2.00000
    276      -1.9599      2.00000
    277      -1.6800      2.00000
    278      -1.6447      2.00000
    279      -1.2057      2.00000
    280      -1.1290      2.00000
    281      -1.0860      2.00000
    282      -1.0701      2.00000
    283      -0.9873      2.00000
    284      -0.9835      2.00000
    285      -0.9558      2.00000
    286      -0.8610      2.00000
    287      -0.8459      2.00000
    288      -0.8329      2.00000
    289      -0.7958      2.00000
    290      -0.7797      2.00000
    291      -0.7575      2.00000
    292      -0.7381      2.00000
    293      -0.7255      2.00000
    294      -0.7089      2.00000
    295      -0.6926      2.00000
    296      -0.6758      2.00000
    297      -0.6587      2.00000
    298      -0.6430      2.00000
    299      -0.6142      2.00000
    300      -0.6090      2.00000
    301      -0.5954      2.00000
    302      -0.5622      2.00000
    303      -0.5512      2.00000
    304      -0.5423      2.00000
    305      -0.5143      2.00000
    306      -0.4911      2.00000
    307      -0.4677      2.00000
    308      -0.4626      2.00000
    309      -0.4412      2.00000
    310      -0.4253      2.00000
    311      -0.3961      2.00000
    312      -0.3727      2.00000
    313      -0.3646      2.00000
    314      -0.3609      2.00000
    315      -0.3465      2.00000
    316      -0.3331      2.00000
    317      -0.3043      2.00000
    318      -0.2999      2.00000
    319      -0.2907      2.00000
    320      -0.2836      2.00000
    321      -0.2596      2.00000
    322      -0.2360      2.00000
    323      -0.2268      2.00000
    324      -0.2232      2.00000
    325      -0.2162      2.00000
    326      -0.1984      2.00000
    327      -0.1765      2.00000
    328      -0.1574      2.00000
    329      -0.1497      2.00000
    330      -0.1316      2.00000
    331      -0.1183      2.00000
    332      -0.1127      2.00000
    333      -0.0750      2.00000
    334      -0.0650      2.00000
    335      -0.0478      2.00000
    336      -0.0103      2.00000
    337       0.0102      2.00000
    338       0.0145      2.00000
    339       0.0389      2.00000
    340       0.0446      2.00000
    341       0.0645      2.00000
    342       0.0860      2.00000
    343       0.0942      2.00000
    344       0.1182      2.00000
    345       0.1545      2.00000
    346       0.1728      2.00000
    347       0.2010      2.00000
    348       0.2191      2.00000
    349       0.2340      2.00000
    350       0.2393      2.00000
    351       0.2582      2.00000
    352       0.2806      2.00000
    353       0.3051      2.00000
    354       0.3342      2.00000
    355       0.3461      2.00000
    356       0.3768      2.00000
    357       0.4138      2.00000
    358       0.4246      2.00000
    359       0.4611      2.00000
    360       0.4744      2.00000
    361       0.4886      2.00000
    362       0.5306      2.00000
    363       0.5498      2.00000
    364       0.5628      2.00000
    365       0.6492      2.00000
    366       0.6801      2.00000
    367       0.6978      2.00000
    368       0.7161      2.00000
    369       0.7200      2.00000
    370       0.7864      2.00000
    371       0.8487      2.00000
    372       0.8777      2.00000
    373       0.9270      2.00000
    374       0.9543      2.00000
    375       0.9861      2.00000
    376       1.0199      2.00000
    377       1.0587      2.00000
    378       1.0794      2.00000
    379       1.1000      2.00000
    380       1.1048      2.00000
    381       1.1198      2.00000
    382       1.1336      2.00000
    383       1.1528      2.00000
    384       1.1632      2.00000
    385       1.2048      2.00000
    386       1.2187      2.00000
    387       1.2288      2.00000
    388       1.2484      2.00000
    389       1.2564      2.00000
    390       1.2583      2.00000
    391       1.2811      2.00000
    392       1.2878      2.00000
    393       1.2980      2.00000
    394       1.3173      2.00000
    395       1.3356      2.00000
    396       1.3515      2.00000
    397       1.3676      2.00000
    398       1.3892      2.00000
    399       1.3996      2.00000
    400       1.4162      2.00000
    401       1.4220      2.00000
    402       1.4409      2.00000
    403       1.4509      2.00000
    404       1.4699      2.00000
    405       1.4766      2.00000
    406       1.4863      2.00000
    407       1.4898      2.00000
    408       1.5108      2.00000
    409       1.5141      2.00000
    410       1.5414      2.00000
    411       1.5543      2.00000
    412       1.5702      2.00000
    413       1.5979      2.00000
    414       1.6018      2.00000
    415       1.6167      2.00000
    416       1.6263      2.00000
    417       1.6399      2.00000
    418       1.6529      2.00000
    419       1.6924      2.00000
    420       1.7045      2.00000
    421       1.7175      2.00000
    422       1.7410      2.00000
    423       1.7661      2.00000
    424       1.7806      2.00000
    425       1.7940      2.00000
    426       1.8136      2.00000
    427       1.8350      2.00000
    428       1.8795      2.00000
    429       1.9325      2.00000
    430       1.9625      2.00000
    431       1.9932      2.00000
    432       2.0439      2.00000
    433       7.2461      0.00000
    434       7.9347      0.00000
    435       7.9893      0.00000
    436       8.0775      0.00000
    437       8.0934      0.00000
    438       8.1717      0.00000
    439       8.2382      0.00000
    440       8.3282      0.00000
    441       8.3741      0.00000
    442       8.4517      0.00000
    443       8.4690      0.00000
    444       8.5163      0.00000
    445       8.5560      0.00000
    446       8.5706      0.00000
    447       8.5922      0.00000
    448       8.6055      0.00000
    449       8.6467      0.00000
    450       8.6884      0.00000
    451       8.7014      0.00000
    452       8.7316      0.00000
    453       8.7649      0.00000
    454       8.7981      0.00000
    455       8.8170      0.00000
    456       8.8322      0.00000
    457       8.8608      0.00000
    458       8.8787      0.00000
    459       8.9046      0.00000
    460       8.9126      0.00000
    461       8.9344      0.00000
    462       8.9774      0.00000
    463       8.9970      0.00000
    464       9.0124      0.00000
    465       9.0213      0.00000
    466       9.0355      0.00000
    467       9.0761      0.00000
    468       9.0939      0.00000
    469       9.1056      0.00000
    470       9.1263      0.00000
    471       9.1493      0.00000
    472       9.1642      0.00000
    473       9.1844      0.00000
    474       9.1902      0.00000
    475       9.2044      0.00000
    476       9.2171      0.00000
    477       9.2250      0.00000
    478       9.2584      0.00000
    479       9.2610      0.00000
    480       9.2699      0.00000
    481       9.2935      0.00000
    482       9.3120      0.00000
    483       9.3185      0.00000
    484       9.3349      0.00000
    485       9.3650      0.00000
    486       9.3722      0.00000
    487       9.3891      0.00000
    488       9.4025      0.00000
    489       9.4082      0.00000
    490       9.4121      0.00000
    491       9.4185      0.00000
    492       9.4400      0.00000
    493       9.4626      0.00000
    494       9.4691      0.00000
    495       9.4932      0.00000
    496       9.5177      0.00000
    497       9.5247      0.00000
    498       9.5405      0.00000
    499       9.5520      0.00000
    500       9.5635      0.00000
    501       9.5735      0.00000
    502       9.5971      0.00000
    503       9.6041      0.00000
    504       9.6126      0.00000
    505       9.6177      0.00000
    506       9.6464      0.00000
    507       9.6556      0.00000
    508       9.6708      0.00000
    509       9.6780      0.00000
    510       9.6892      0.00000
    511       9.6928      0.00000
    512       9.7065      0.00000
    513       9.7163      0.00000
    514       9.7276      0.00000
    515       9.7684      0.00000
    516       9.7814      0.00000
    517       9.8089      0.00000
    518       9.8122      0.00000
    519       9.8257      0.00000
    520       9.8394      0.00000
    521       9.8483      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3563      2.00000
      2     -36.2568      2.00000
      3     -36.2370      2.00000
      4     -36.1680      2.00000
      5     -36.1547      2.00000
      6     -36.1446      2.00000
      7     -36.1216      2.00000
      8     -35.9776      2.00000
      9     -35.9513      2.00000
     10     -35.9082      2.00000
     11     -35.8499      2.00000
     12     -35.8177      2.00000
     13     -35.7959      2.00000
     14     -35.7927      2.00000
     15     -35.7616      2.00000
     16     -35.7274      2.00000
     17     -35.7155      2.00000
     18     -35.7008      2.00000
     19     -35.7006      2.00000
     20     -35.6915      2.00000
     21     -35.6404      2.00000
     22     -35.5495      2.00000
     23     -35.5467      2.00000
     24     -35.5439      2.00000
     25     -35.5194      2.00000
     26     -35.5001      2.00000
     27     -35.4967      2.00000
     28     -35.4408      2.00000
     29     -35.4369      2.00000
     30     -35.4328      2.00000
     31     -19.1179      2.00000
     32     -18.6681      2.00000
     33     -18.5637      2.00000
     34     -18.4379      2.00000
     35     -18.3744      2.00000
     36     -18.3401      2.00000
     37     -18.3318      2.00000
     38     -18.2571      2.00000
     39     -18.2316      2.00000
     40     -18.1959      2.00000
     41     -18.1252      2.00000
     42     -18.0972      2.00000
     43     -18.0479      2.00000
     44     -18.0293      2.00000
     45     -18.0111      2.00000
     46     -17.9939      2.00000
     47     -17.9791      2.00000
     48     -17.9185      2.00000
     49     -17.8503      2.00000
     50     -17.6277      2.00000
     51     -17.6226      2.00000
     52     -17.5611      2.00000
     53     -17.4971      2.00000
     54     -17.4705      2.00000
     55     -17.4485      2.00000
     56     -17.4394      2.00000
     57     -17.4042      2.00000
     58     -17.3922      2.00000
     59     -17.3526      2.00000
     60     -17.3337      2.00000
     61     -17.3204      2.00000
     62     -17.3072      2.00000
     63     -17.2660      2.00000
     64     -17.2505      2.00000
     65     -17.2441      2.00000
     66     -17.2241      2.00000
     67     -17.2107      2.00000
     68     -17.1993      2.00000
     69     -17.1912      2.00000
     70     -17.1793      2.00000
     71     -17.1706      2.00000
     72     -17.1341      2.00000
     73     -17.1180      2.00000
     74     -17.0991      2.00000
     75     -17.0886      2.00000
     76     -17.0739      2.00000
     77     -17.0673      2.00000
     78     -17.0577      2.00000
     79     -17.0508      2.00000
     80     -17.0440      2.00000
     81     -17.0337      2.00000
     82     -17.0177      2.00000
     83     -17.0069      2.00000
     84     -17.0008      2.00000
     85     -16.9869      2.00000
     86     -16.9784      2.00000
     87     -16.9722      2.00000
     88     -16.9656      2.00000
     89     -16.9511      2.00000
     90     -16.9447      2.00000
     91     -16.9352      2.00000
     92     -16.9239      2.00000
     93     -16.8958      2.00000
     94     -16.8836      2.00000
     95     -16.8773      2.00000
     96     -16.8736      2.00000
     97     -16.8618      2.00000
     98     -16.8527      2.00000
     99     -16.8429      2.00000
    100     -16.8327      2.00000
    101     -16.8233      2.00000
    102     -16.8153      2.00000
    103     -16.8002      2.00000
    104     -16.7980      2.00000
    105     -16.7849      2.00000
    106     -16.7833      2.00000
    107     -16.7741      2.00000
    108     -16.7590      2.00000
    109     -16.7579      2.00000
    110     -16.7472      2.00000
    111     -16.7414      2.00000
    112     -16.7306      2.00000
    113     -16.7106      2.00000
    114     -16.7020      2.00000
    115     -16.6988      2.00000
    116     -16.6954      2.00000
    117     -16.6824      2.00000
    118     -16.6641      2.00000
    119     -16.6570      2.00000
    120     -16.6358      2.00000
    121     -16.6256      2.00000
    122     -16.6192      2.00000
    123     -16.6012      2.00000
    124     -16.5909      2.00000
    125     -16.5817      2.00000
    126     -16.5759      2.00000
    127     -16.5709      2.00000
    128     -16.5567      2.00000
    129     -16.5499      2.00000
    130     -16.5435      2.00000
    131     -16.5312      2.00000
    132     -16.4940      2.00000
    133     -16.4719      2.00000
    134     -16.4455      2.00000
    135     -16.4347      2.00000
    136     -16.4050      2.00000
    137     -16.3963      2.00000
    138     -16.3708      2.00000
    139     -16.3407      2.00000
    140     -15.7573      2.00000
    141     -15.7080      2.00000
    142     -15.6736      2.00000
    143     -15.6427      2.00000
    144     -15.5637      2.00000
    145     -15.5122      2.00000
    146     -15.5073      2.00000
    147     -15.4701      2.00000
    148     -15.4238      2.00000
    149     -15.4101      2.00000
    150     -15.3900      2.00000
    151     -15.3823      2.00000
    152     -15.3681      2.00000
    153     -15.3493      2.00000
    154     -15.3280      2.00000
    155     -15.3190      2.00000
    156     -15.2910      2.00000
    157     -15.2754      2.00000
    158     -15.2453      2.00000
    159     -15.2327      2.00000
    160     -15.2195      2.00000
    161     -15.1987      2.00000
    162     -15.1942      2.00000
    163     -15.1821      2.00000
    164     -15.1796      2.00000
    165     -15.1747      2.00000
    166     -15.1637      2.00000
    167     -15.1540      2.00000
    168     -15.1372      2.00000
    169     -15.1120      2.00000
    170     -15.0996      2.00000
    171     -15.0839      2.00000
    172     -15.0688      2.00000
    173     -15.0522      2.00000
    174     -15.0436      2.00000
    175     -15.0286      2.00000
    176     -15.0065      2.00000
    177     -14.9981      2.00000
    178     -14.9884      2.00000
    179     -14.9740      2.00000
    180     -14.9562      2.00000
    181     -14.9345      2.00000
    182     -14.9228      2.00000
    183     -14.9101      2.00000
    184     -14.8973      2.00000
    185     -14.8911      2.00000
    186     -14.8662      2.00000
    187     -14.8547      2.00000
    188     -14.8411      2.00000
    189     -14.8305      2.00000
    190     -14.7906      2.00000
    191     -14.7824      2.00000
    192     -14.7683      2.00000
    193     -14.7608      2.00000
    194     -14.7301      2.00000
    195     -14.7137      2.00000
    196     -14.5615      2.00000
    197     -14.5263      2.00000
    198     -14.4576      2.00000
    199      -6.7838      2.00000
    200      -5.4202      2.00000
    201      -5.3098      2.00000
    202      -5.2806      2.00000
    203      -5.1014      2.00000
    204      -5.0664      2.00000
    205      -5.0035      2.00000
    206      -4.9612      2.00000
    207      -4.9537      2.00000
    208      -4.9356      2.00000
    209      -4.8834      2.00000
    210      -4.8010      2.00000
    211      -4.7915      2.00000
    212      -4.7480      2.00000
    213      -4.6989      2.00000
    214      -4.6756      2.00000
    215      -4.6648      2.00000
    216      -4.6058      2.00000
    217      -4.5366      2.00000
    218      -3.7076      2.00000
    219      -3.5036      2.00000
    220      -3.3881      2.00000
    221      -3.2721      2.00000
    222      -3.2427      2.00000
    223      -3.1510      2.00000
    224      -3.1325      2.00000
    225      -3.0921      2.00000
    226      -3.0724      2.00000
    227      -3.0426      2.00000
    228      -3.0130      2.00000
    229      -2.9882      2.00000
    230      -2.9776      2.00000
    231      -2.9675      2.00000
    232      -2.9591      2.00000
    233      -2.9125      2.00000
    234      -2.8934      2.00000
    235      -2.8749      2.00000
    236      -2.8124      2.00000
    237      -2.7993      2.00000
    238      -2.7884      2.00000
    239      -2.7581      2.00000
    240      -2.7387      2.00000
    241      -2.7294      2.00000
    242      -2.7223      2.00000
    243      -2.7151      2.00000
    244      -2.7021      2.00000
    245      -2.6960      2.00000
    246      -2.6830      2.00000
    247      -2.6593      2.00000
    248      -2.6476      2.00000
    249      -2.6193      2.00000
    250      -2.6002      2.00000
    251      -2.5920      2.00000
    252      -2.5603      2.00000
    253      -2.5507      2.00000
    254      -2.5443      2.00000
    255      -2.5144      2.00000
    256      -2.4970      2.00000
    257      -2.4761      2.00000
    258      -2.4468      2.00000
    259      -2.4404      2.00000
    260      -2.3935      2.00000
    261      -2.3882      2.00000
    262      -2.3755      2.00000
    263      -2.3388      2.00000
    264      -2.3317      2.00000
    265      -2.2964      2.00000
    266      -2.2725      2.00000
    267      -2.2317      2.00000
    268      -2.2129      2.00000
    269      -2.2041      2.00000
    270      -2.1797      2.00000
    271      -2.1714      2.00000
    272      -2.1398      2.00000
    273      -2.1209      2.00000
    274      -2.0880      2.00000
    275      -2.0400      2.00000
    276      -1.9601      2.00000
    277      -1.6542      2.00000
    278      -1.6444      2.00000
    279      -1.2024      2.00000
    280      -1.1531      2.00000
    281      -1.0924      2.00000
    282      -1.0747      2.00000
    283      -0.9974      2.00000
    284      -0.9632      2.00000
    285      -0.9380      2.00000
    286      -0.8945      2.00000
    287      -0.8529      2.00000
    288      -0.8298      2.00000
    289      -0.7960      2.00000
    290      -0.7816      2.00000
    291      -0.7516      2.00000
    292      -0.7280      2.00000
    293      -0.7265      2.00000
    294      -0.7179      2.00000
    295      -0.6852      2.00000
    296      -0.6668      2.00000
    297      -0.6530      2.00000
    298      -0.6452      2.00000
    299      -0.6293      2.00000
    300      -0.6157      2.00000
    301      -0.5896      2.00000
    302      -0.5637      2.00000
    303      -0.5431      2.00000
    304      -0.5366      2.00000
    305      -0.5339      2.00000
    306      -0.4923      2.00000
    307      -0.4775      2.00000
    308      -0.4582      2.00000
    309      -0.4479      2.00000
    310      -0.4251      2.00000
    311      -0.3920      2.00000
    312      -0.3894      2.00000
    313      -0.3748      2.00000
    314      -0.3582      2.00000
    315      -0.3391      2.00000
    316      -0.3210      2.00000
    317      -0.3098      2.00000
    318      -0.2962      2.00000
    319      -0.2865      2.00000
    320      -0.2697      2.00000
    321      -0.2637      2.00000
    322      -0.2401      2.00000
    323      -0.2322      2.00000
    324      -0.2249      2.00000
    325      -0.2084      2.00000
    326      -0.2034      2.00000
    327      -0.1725      2.00000
    328      -0.1565      2.00000
    329      -0.1459      2.00000
    330      -0.1347      2.00000
    331      -0.1140      2.00000
    332      -0.1013      2.00000
    333      -0.0751      2.00000
    334      -0.0639      2.00000
    335      -0.0319      2.00000
    336      -0.0109      2.00000
    337      -0.0032      2.00000
    338       0.0134      2.00000
    339       0.0336      2.00000
    340       0.0486      2.00000
    341       0.0661      2.00000
    342       0.0737      2.00000
    343       0.0836      2.00000
    344       0.1379      2.00000
    345       0.1610      2.00000
    346       0.1666      2.00000
    347       0.1955      2.00000
    348       0.2137      2.00000
    349       0.2283      2.00000
    350       0.2505      2.00000
    351       0.2553      2.00000
    352       0.2811      2.00000
    353       0.3083      2.00000
    354       0.3343      2.00000
    355       0.3402      2.00000
    356       0.3862      2.00000
    357       0.4058      2.00000
    358       0.4285      2.00000
    359       0.4511      2.00000
    360       0.4810      2.00000
    361       0.4884      2.00000
    362       0.5179      2.00000
    363       0.5508      2.00000
    364       0.5639      2.00000
    365       0.6454      2.00000
    366       0.6805      2.00000
    367       0.6956      2.00000
    368       0.7185      2.00000
    369       0.7252      2.00000
    370       0.7859      2.00000
    371       0.8709      2.00000
    372       0.9044      2.00000
    373       0.9351      2.00000
    374       0.9520      2.00000
    375       0.9963      2.00000
    376       1.0177      2.00000
    377       1.0522      2.00000
    378       1.0718      2.00000
    379       1.0886      2.00000
    380       1.1009      2.00000
    381       1.1112      2.00000
    382       1.1344      2.00000
    383       1.1643      2.00000
    384       1.1744      2.00000
    385       1.1880      2.00000
    386       1.2073      2.00000
    387       1.2363      2.00000
    388       1.2426      2.00000
    389       1.2538      2.00000
    390       1.2577      2.00000
    391       1.2738      2.00000
    392       1.2917      2.00000
    393       1.3069      2.00000
    394       1.3317      2.00000
    395       1.3450      2.00000
    396       1.3467      2.00000
    397       1.3682      2.00000
    398       1.3825      2.00000
    399       1.4054      2.00000
    400       1.4179      2.00000
    401       1.4258      2.00000
    402       1.4384      2.00000
    403       1.4443      2.00000
    404       1.4588      2.00000
    405       1.4675      2.00000
    406       1.4852      2.00000
    407       1.4947      2.00000
    408       1.5013      2.00000
    409       1.5174      2.00000
    410       1.5263      2.00000
    411       1.5562      2.00000
    412       1.5781      2.00000
    413       1.5893      2.00000
    414       1.6114      2.00000
    415       1.6166      2.00000
    416       1.6213      2.00000
    417       1.6388      2.00000
    418       1.6691      2.00000
    419       1.6879      2.00000
    420       1.7090      2.00000
    421       1.7231      2.00000
    422       1.7423      2.00000
    423       1.7573      2.00000
    424       1.7848      2.00000
    425       1.8021      2.00000
    426       1.8136      2.00000
    427       1.8335      2.00000
    428       1.8794      2.00000
    429       1.9309      2.00000
    430       1.9637      2.00000
    431       1.9937      2.00000
    432       2.0424      2.00000
    433       7.2574      0.00000
    434       7.8736      0.00000
    435       8.0060      0.00000
    436       8.0859      0.00000
    437       8.1176      0.00000
    438       8.1292      0.00000
    439       8.2796      0.00000
    440       8.3264      0.00000
    441       8.3754      0.00000
    442       8.4547      0.00000
    443       8.4628      0.00000
    444       8.5028      0.00000
    445       8.5146      0.00000
    446       8.5707      0.00000
    447       8.6203      0.00000
    448       8.6272      0.00000
    449       8.6628      0.00000
    450       8.6888      0.00000
    451       8.7410      0.00000
    452       8.7476      0.00000
    453       8.7598      0.00000
    454       8.7902      0.00000
    455       8.8190      0.00000
    456       8.8390      0.00000
    457       8.8754      0.00000
    458       8.8885      0.00000
    459       8.9114      0.00000
    460       8.9271      0.00000
    461       8.9345      0.00000
    462       8.9618      0.00000
    463       8.9693      0.00000
    464       9.0170      0.00000
    465       9.0216      0.00000
    466       9.0339      0.00000
    467       9.0597      0.00000
    468       9.0907      0.00000
    469       9.0989      0.00000
    470       9.1267      0.00000
    471       9.1400      0.00000
    472       9.1490      0.00000
    473       9.1624      0.00000
    474       9.1793      0.00000
    475       9.1935      0.00000
    476       9.2098      0.00000
    477       9.2247      0.00000
    478       9.2354      0.00000
    479       9.2656      0.00000
    480       9.2768      0.00000
    481       9.2990      0.00000
    482       9.3121      0.00000
    483       9.3264      0.00000
    484       9.3397      0.00000
    485       9.3517      0.00000
    486       9.3604      0.00000
    487       9.3719      0.00000
    488       9.3802      0.00000
    489       9.4027      0.00000
    490       9.4214      0.00000
    491       9.4356      0.00000
    492       9.4418      0.00000
    493       9.4606      0.00000
    494       9.4867      0.00000
    495       9.5069      0.00000
    496       9.5217      0.00000
    497       9.5293      0.00000
    498       9.5397      0.00000
    499       9.5463      0.00000
    500       9.5578      0.00000
    501       9.5767      0.00000
    502       9.5902      0.00000
    503       9.5993      0.00000
    504       9.6086      0.00000
    505       9.6236      0.00000
    506       9.6366      0.00000
    507       9.6509      0.00000
    508       9.6600      0.00000
    509       9.6766      0.00000
    510       9.6882      0.00000
    511       9.6935      0.00000
    512       9.7179      0.00000
    513       9.7276      0.00000
    514       9.7446      0.00000
    515       9.7498      0.00000
    516       9.7625      0.00000
    517       9.8101      0.00000
    518       9.8211      0.00000
    519       9.8346      0.00000
    520       9.8455      0.00000
    521       9.8602      0.00000
    522       9.8723      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3563      2.00000
      2     -36.2568      2.00000
      3     -36.2370      2.00000
      4     -36.1680      2.00000
      5     -36.1547      2.00000
      6     -36.1446      2.00000
      7     -36.1216      2.00000
      8     -35.9776      2.00000
      9     -35.9513      2.00000
     10     -35.9082      2.00000
     11     -35.8499      2.00000
     12     -35.8177      2.00000
     13     -35.7959      2.00000
     14     -35.7927      2.00000
     15     -35.7616      2.00000
     16     -35.7274      2.00000
     17     -35.7155      2.00000
     18     -35.7008      2.00000
     19     -35.7006      2.00000
     20     -35.6915      2.00000
     21     -35.6404      2.00000
     22     -35.5495      2.00000
     23     -35.5467      2.00000
     24     -35.5439      2.00000
     25     -35.5194      2.00000
     26     -35.5001      2.00000
     27     -35.4967      2.00000
     28     -35.4408      2.00000
     29     -35.4369      2.00000
     30     -35.4328      2.00000
     31     -19.1141      2.00000
     32     -18.6604      2.00000
     33     -18.5740      2.00000
     34     -18.4412      2.00000
     35     -18.3881      2.00000
     36     -18.3461      2.00000
     37     -18.2973      2.00000
     38     -18.2794      2.00000
     39     -18.2186      2.00000
     40     -18.2085      2.00000
     41     -18.1276      2.00000
     42     -18.0955      2.00000
     43     -18.0372      2.00000
     44     -18.0328      2.00000
     45     -18.0166      2.00000
     46     -18.0025      2.00000
     47     -17.9796      2.00000
     48     -17.9131      2.00000
     49     -17.8506      2.00000
     50     -17.6569      2.00000
     51     -17.5853      2.00000
     52     -17.5217      2.00000
     53     -17.4953      2.00000
     54     -17.4864      2.00000
     55     -17.4603      2.00000
     56     -17.4451      2.00000
     57     -17.3970      2.00000
     58     -17.3778      2.00000
     59     -17.3517      2.00000
     60     -17.3344      2.00000
     61     -17.3259      2.00000
     62     -17.3096      2.00000
     63     -17.2913      2.00000
     64     -17.2498      2.00000
     65     -17.2285      2.00000
     66     -17.2163      2.00000
     67     -17.2025      2.00000
     68     -17.2017      2.00000
     69     -17.1859      2.00000
     70     -17.1754      2.00000
     71     -17.1674      2.00000
     72     -17.1527      2.00000
     73     -17.1308      2.00000
     74     -17.1128      2.00000
     75     -17.1028      2.00000
     76     -17.0869      2.00000
     77     -17.0677      2.00000
     78     -17.0532      2.00000
     79     -17.0462      2.00000
     80     -17.0364      2.00000
     81     -17.0259      2.00000
     82     -17.0161      2.00000
     83     -17.0057      2.00000
     84     -16.9876      2.00000
     85     -16.9844      2.00000
     86     -16.9728      2.00000
     87     -16.9675      2.00000
     88     -16.9650      2.00000
     89     -16.9467      2.00000
     90     -16.9435      2.00000
     91     -16.9323      2.00000
     92     -16.9208      2.00000
     93     -16.9106      2.00000
     94     -16.9009      2.00000
     95     -16.8862      2.00000
     96     -16.8726      2.00000
     97     -16.8648      2.00000
     98     -16.8509      2.00000
     99     -16.8421      2.00000
    100     -16.8314      2.00000
    101     -16.8268      2.00000
    102     -16.8132      2.00000
    103     -16.8028      2.00000
    104     -16.7936      2.00000
    105     -16.7836      2.00000
    106     -16.7753      2.00000
    107     -16.7721      2.00000
    108     -16.7659      2.00000
    109     -16.7483      2.00000
    110     -16.7437      2.00000
    111     -16.7337      2.00000
    112     -16.7310      2.00000
    113     -16.7129      2.00000
    114     -16.7044      2.00000
    115     -16.7015      2.00000
    116     -16.6895      2.00000
    117     -16.6761      2.00000
    118     -16.6728      2.00000
    119     -16.6584      2.00000
    120     -16.6414      2.00000
    121     -16.6239      2.00000
    122     -16.6201      2.00000
    123     -16.6023      2.00000
    124     -16.5909      2.00000
    125     -16.5875      2.00000
    126     -16.5776      2.00000
    127     -16.5698      2.00000
    128     -16.5568      2.00000
    129     -16.5468      2.00000
    130     -16.5454      2.00000
    131     -16.5326      2.00000
    132     -16.4921      2.00000
    133     -16.4714      2.00000
    134     -16.4419      2.00000
    135     -16.4344      2.00000
    136     -16.4044      2.00000
    137     -16.3988      2.00000
    138     -16.3699      2.00000
    139     -16.3411      2.00000
    140     -15.7737      2.00000
    141     -15.7009      2.00000
    142     -15.6740      2.00000
    143     -15.6244      2.00000
    144     -15.5677      2.00000
    145     -15.5055      2.00000
    146     -15.4996      2.00000
    147     -15.4664      2.00000
    148     -15.4484      2.00000
    149     -15.4099      2.00000
    150     -15.3939      2.00000
    151     -15.3881      2.00000
    152     -15.3480      2.00000
    153     -15.3381      2.00000
    154     -15.3272      2.00000
    155     -15.3182      2.00000
    156     -15.3012      2.00000
    157     -15.2787      2.00000
    158     -15.2436      2.00000
    159     -15.2274      2.00000
    160     -15.2140      2.00000
    161     -15.2115      2.00000
    162     -15.1962      2.00000
    163     -15.1903      2.00000
    164     -15.1739      2.00000
    165     -15.1722      2.00000
    166     -15.1667      2.00000
    167     -15.1569      2.00000
    168     -15.1325      2.00000
    169     -15.1065      2.00000
    170     -15.0954      2.00000
    171     -15.0843      2.00000
    172     -15.0745      2.00000
    173     -15.0484      2.00000
    174     -15.0454      2.00000
    175     -15.0336      2.00000
    176     -15.0082      2.00000
    177     -14.9984      2.00000
    178     -14.9863      2.00000
    179     -14.9773      2.00000
    180     -14.9558      2.00000
    181     -14.9358      2.00000
    182     -14.9203      2.00000
    183     -14.9116      2.00000
    184     -14.8931      2.00000
    185     -14.8878      2.00000
    186     -14.8671      2.00000
    187     -14.8561      2.00000
    188     -14.8428      2.00000
    189     -14.8262      2.00000
    190     -14.7951      2.00000
    191     -14.7888      2.00000
    192     -14.7686      2.00000
    193     -14.7593      2.00000
    194     -14.7299      2.00000
    195     -14.7150      2.00000
    196     -14.5612      2.00000
    197     -14.5260      2.00000
    198     -14.4580      2.00000
    199      -6.7832      2.00000
    200      -5.4269      2.00000
    201      -5.3432      2.00000
    202      -5.2297      2.00000
    203      -5.0973      2.00000
    204      -5.0712      2.00000
    205      -4.9934      2.00000
    206      -4.9699      2.00000
    207      -4.9643      2.00000
    208      -4.9330      2.00000
    209      -4.8812      2.00000
    210      -4.7994      2.00000
    211      -4.7896      2.00000
    212      -4.7528      2.00000
    213      -4.7061      2.00000
    214      -4.6764      2.00000
    215      -4.6599      2.00000
    216      -4.6015      2.00000
    217      -4.5369      2.00000
    218      -3.6914      2.00000
    219      -3.4884      2.00000
    220      -3.3841      2.00000
    221      -3.2580      2.00000
    222      -3.2407      2.00000
    223      -3.1377      2.00000
    224      -3.1158      2.00000
    225      -3.0893      2.00000
    226      -3.0736      2.00000
    227      -3.0521      2.00000
    228      -3.0151      2.00000
    229      -2.9938      2.00000
    230      -2.9775      2.00000
    231      -2.9606      2.00000
    232      -2.9476      2.00000
    233      -2.9217      2.00000
    234      -2.8974      2.00000
    235      -2.8708      2.00000
    236      -2.8446      2.00000
    237      -2.8053      2.00000
    238      -2.7882      2.00000
    239      -2.7673      2.00000
    240      -2.7433      2.00000
    241      -2.7422      2.00000
    242      -2.7371      2.00000
    243      -2.7215      2.00000
    244      -2.7060      2.00000
    245      -2.6895      2.00000
    246      -2.6668      2.00000
    247      -2.6603      2.00000
    248      -2.6307      2.00000
    249      -2.6239      2.00000
    250      -2.5960      2.00000
    251      -2.5862      2.00000
    252      -2.5631      2.00000
    253      -2.5588      2.00000
    254      -2.5525      2.00000
    255      -2.5120      2.00000
    256      -2.4974      2.00000
    257      -2.4749      2.00000
    258      -2.4416      2.00000
    259      -2.4138      2.00000
    260      -2.4081      2.00000
    261      -2.3952      2.00000
    262      -2.3811      2.00000
    263      -2.3447      2.00000
    264      -2.3332      2.00000
    265      -2.3004      2.00000
    266      -2.2762      2.00000
    267      -2.2612      2.00000
    268      -2.2250      2.00000
    269      -2.2060      2.00000
    270      -2.1852      2.00000
    271      -2.1766      2.00000
    272      -2.1446      2.00000
    273      -2.1189      2.00000
    274      -2.0830      2.00000
    275      -2.0285      2.00000
    276      -1.9622      2.00000
    277      -1.6943      2.00000
    278      -1.6460      2.00000
    279      -1.2177      2.00000
    280      -1.1328      2.00000
    281      -1.0593      2.00000
    282      -1.0447      2.00000
    283      -1.0079      2.00000
    284      -0.9700      2.00000
    285      -0.9518      2.00000
    286      -0.8693      2.00000
    287      -0.8630      2.00000
    288      -0.8098      2.00000
    289      -0.8042      2.00000
    290      -0.7818      2.00000
    291      -0.7638      2.00000
    292      -0.7453      2.00000
    293      -0.7185      2.00000
    294      -0.7039      2.00000
    295      -0.6984      2.00000
    296      -0.6810      2.00000
    297      -0.6678      2.00000
    298      -0.6381      2.00000
    299      -0.6265      2.00000
    300      -0.6194      2.00000
    301      -0.6092      2.00000
    302      -0.5577      2.00000
    303      -0.5470      2.00000
    304      -0.5370      2.00000
    305      -0.5226      2.00000
    306      -0.4915      2.00000
    307      -0.4633      2.00000
    308      -0.4508      2.00000
    309      -0.4361      2.00000
    310      -0.4269      2.00000
    311      -0.3845      2.00000
    312      -0.3752      2.00000
    313      -0.3683      2.00000
    314      -0.3492      2.00000
    315      -0.3415      2.00000
    316      -0.3143      2.00000
    317      -0.3080      2.00000
    318      -0.2991      2.00000
    319      -0.2866      2.00000
    320      -0.2787      2.00000
    321      -0.2669      2.00000
    322      -0.2354      2.00000
    323      -0.2275      2.00000
    324      -0.2167      2.00000
    325      -0.2087      2.00000
    326      -0.1996      2.00000
    327      -0.1793      2.00000
    328      -0.1633      2.00000
    329      -0.1399      2.00000
    330      -0.1288      2.00000
    331      -0.1186      2.00000
    332      -0.1167      2.00000
    333      -0.0874      2.00000
    334      -0.0657      2.00000
    335      -0.0451      2.00000
    336      -0.0094      2.00000
    337       0.0050      2.00000
    338       0.0157      2.00000
    339       0.0449      2.00000
    340       0.0493      2.00000
    341       0.0701      2.00000
    342       0.0868      2.00000
    343       0.0966      2.00000
    344       0.1272      2.00000
    345       0.1539      2.00000
    346       0.1768      2.00000
    347       0.2010      2.00000
    348       0.2161      2.00000
    349       0.2211      2.00000
    350       0.2459      2.00000
    351       0.2552      2.00000
    352       0.2815      2.00000
    353       0.3055      2.00000
    354       0.3365      2.00000
    355       0.3491      2.00000
    356       0.3830      2.00000
    357       0.4096      2.00000
    358       0.4197      2.00000
    359       0.4500      2.00000
    360       0.4776      2.00000
    361       0.4950      2.00000
    362       0.5260      2.00000
    363       0.5497      2.00000
    364       0.5583      2.00000
    365       0.6468      2.00000
    366       0.6768      2.00000
    367       0.6884      2.00000
    368       0.7075      2.00000
    369       0.7225      2.00000
    370       0.8561      2.00000
    371       0.8705      2.00000
    372       0.8970      2.00000
    373       0.9339      2.00000
    374       0.9724      2.00000
    375       0.9863      2.00000
    376       1.0068      2.00000
    377       1.0429      2.00000
    378       1.0584      2.00000
    379       1.0703      2.00000
    380       1.0939      2.00000
    381       1.1095      2.00000
    382       1.1132      2.00000
    383       1.1667      2.00000
    384       1.1718      2.00000
    385       1.2060      2.00000
    386       1.2216      2.00000
    387       1.2258      2.00000
    388       1.2442      2.00000
    389       1.2480      2.00000
    390       1.2626      2.00000
    391       1.2741      2.00000
    392       1.2838      2.00000
    393       1.3052      2.00000
    394       1.3355      2.00000
    395       1.3404      2.00000
    396       1.3500      2.00000
    397       1.3713      2.00000
    398       1.3909      2.00000
    399       1.4041      2.00000
    400       1.4103      2.00000
    401       1.4178      2.00000
    402       1.4292      2.00000
    403       1.4366      2.00000
    404       1.4608      2.00000
    405       1.4755      2.00000
    406       1.4813      2.00000
    407       1.5039      2.00000
    408       1.5078      2.00000
    409       1.5245      2.00000
    410       1.5417      2.00000
    411       1.5563      2.00000
    412       1.5711      2.00000
    413       1.5992      2.00000
    414       1.6057      2.00000
    415       1.6153      2.00000
    416       1.6194      2.00000
    417       1.6487      2.00000
    418       1.6574      2.00000
    419       1.6914      2.00000
    420       1.7063      2.00000
    421       1.7165      2.00000
    422       1.7354      2.00000
    423       1.7640      2.00000
    424       1.7802      2.00000
    425       1.8007      2.00000
    426       1.8130      2.00000
    427       1.8370      2.00000
    428       1.8776      2.00000
    429       1.9330      2.00000
    430       1.9655      2.00000
    431       1.9924      2.00000
    432       2.0419      2.00000
    433       7.1952      0.00000
    434       7.9487      0.00000
    435       7.9699      0.00000
    436       8.0733      0.00000
    437       8.0947      0.00000
    438       8.1408      0.00000
    439       8.2862      0.00000
    440       8.3175      0.00000
    441       8.3905      0.00000
    442       8.4679      0.00000
    443       8.4902      0.00000
    444       8.5147      0.00000
    445       8.5547      0.00000
    446       8.5850      0.00000
    447       8.6007      0.00000
    448       8.6168      0.00000
    449       8.6566      0.00000
    450       8.6779      0.00000
    451       8.6896      0.00000
    452       8.7231      0.00000
    453       8.7462      0.00000
    454       8.8021      0.00000
    455       8.8215      0.00000
    456       8.8375      0.00000
    457       8.8590      0.00000
    458       8.8786      0.00000
    459       8.8980      0.00000
    460       8.9398      0.00000
    461       8.9631      0.00000
    462       8.9777      0.00000
    463       9.0028      0.00000
    464       9.0095      0.00000
    465       9.0200      0.00000
    466       9.0473      0.00000
    467       9.0536      0.00000
    468       9.0918      0.00000
    469       9.1005      0.00000
    470       9.1172      0.00000
    471       9.1393      0.00000
    472       9.1603      0.00000
    473       9.1849      0.00000
    474       9.1953      0.00000
    475       9.2149      0.00000
    476       9.2215      0.00000
    477       9.2281      0.00000
    478       9.2406      0.00000
    479       9.2484      0.00000
    480       9.2698      0.00000
    481       9.2798      0.00000
    482       9.2966      0.00000
    483       9.3265      0.00000
    484       9.3410      0.00000
    485       9.3553      0.00000
    486       9.3621      0.00000
    487       9.3655      0.00000
    488       9.3892      0.00000
    489       9.3970      0.00000
    490       9.4177      0.00000
    491       9.4180      0.00000
    492       9.4316      0.00000
    493       9.4709      0.00000
    494       9.4729      0.00000
    495       9.4993      0.00000
    496       9.5161      0.00000
    497       9.5342      0.00000
    498       9.5443      0.00000
    499       9.5636      0.00000
    500       9.5698      0.00000
    501       9.5781      0.00000
    502       9.5831      0.00000
    503       9.6025      0.00000
    504       9.6151      0.00000
    505       9.6269      0.00000
    506       9.6410      0.00000
    507       9.6591      0.00000
    508       9.6725      0.00000
    509       9.6933      0.00000
    510       9.7014      0.00000
    511       9.7053      0.00000
    512       9.7138      0.00000
    513       9.7260      0.00000
    514       9.7555      0.00000
    515       9.7605      0.00000
    516       9.7869      0.00000
    517       9.8012      0.00000
    518       9.8078      0.00000
    519       9.8289      0.00000
    520       9.8425      0.00000
    521       9.8613      0.00000
    522       9.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16938.28079-16774.36945-15840.92558    32.64806   -12.28518   -53.55303
  Hartree  5566.71085  5644.29199  6093.26921    15.67394     3.37075   -23.92567
  E(xc)   -4053.83722 -4053.19751 -4048.91256     0.16928    -0.24042    -0.12571
  Local   -1907.01892 -2128.18731 -3451.44621   -40.83538    -1.99863    70.54520
  n-local -2183.62528 -2183.01549 -2199.84471     1.16183     1.01127    -0.48456
  augment  1164.24818  1162.97235  1165.19928    -0.65656     0.54976     0.52823
  Kinetic 15139.09954 15116.27085 15069.72126   -12.65060     8.70713     6.71165
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.80016   -51.33109   -49.03584    -4.48943    -0.88531    -0.30390
  in kB     -47.72036   -50.19529   -47.95083    -4.39009    -0.86572    -0.29717
  external pressure =      -48.62 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.368E+01 0.987E+02   -.113E+03 0.591E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   -.184E-03 -.122E-03 0.401E-03
   0.984E+02 0.200E+00 0.103E+03   -.119E+03 0.730E+01 -.130E+03   0.205E+02 -.749E+01 0.264E+02   0.190E-03 0.114E-03 0.947E-04
   0.105E+03 0.578E+01 0.890E+02   -.123E+03 0.432E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.891E-04 -.532E-04 -.795E-03
   -.887E+02 0.366E+01 -.958E+02   0.105E+03 -.151E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.100E-03 -.168E-03 0.989E-04
   -.109E+03 0.139E+01 -.105E+03   0.128E+03 -.106E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.311E-03 -.214E-03 -.808E-03
   -.891E+02 -.171E+01 -.102E+03   0.106E+03 -.882E+01 0.130E+03   -.167E+02 0.105E+02 -.275E+02   0.427E-05 -.135E-03 0.426E-03
   -.501E+02 0.789E+02 0.985E+02   0.510E+02 -.988E+02 -.125E+03   -.854E+00 0.199E+02 0.266E+02   0.131E-03 -.331E-04 0.396E-03
   -.574E+02 0.784E+02 0.103E+03   0.616E+02 -.992E+02 -.130E+03   -.422E+01 0.208E+02 0.269E+02   0.575E-04 0.358E-04 0.136E-03
   -.595E+02 0.896E+02 0.848E+02   0.598E+02 -.110E+03 -.110E+03   -.295E+00 0.203E+02 0.250E+02   -.234E-03 0.327E-03 -.942E-03
   0.412E+02 -.728E+02 -.937E+02   -.398E+02 0.924E+02 0.120E+03   -.145E+01 -.196E+02 -.264E+02   -.295E-03 0.116E-04 0.357E-04
   0.666E+02 -.857E+02 -.104E+03   -.690E+02 0.106E+03 0.132E+03   0.243E+01 -.207E+02 -.275E+02   0.650E-04 -.408E-04 -.938E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.584E+00 -.197E+02 -.274E+02   -.299E-04 -.383E-04 0.378E-03
   -.419E+02 -.821E+02 0.995E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.998E+01 0.269E+02   -.514E-04 0.285E-04 0.359E-03
   -.379E+02 -.830E+02 0.100E+03   0.549E+02 0.924E+02 -.128E+03   -.171E+02 -.949E+01 0.276E+02   -.746E-04 -.606E-03 0.966E-04
   -.442E+02 -.907E+02 0.101E+03   0.613E+02 0.999E+02 -.127E+03   -.171E+02 -.923E+01 0.260E+02   -.342E-03 -.818E-03 -.968E-03
   0.392E+02 0.703E+02 -.106E+03   -.561E+02 -.779E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.175E-03 -.202E-03 0.336E-03
   0.525E+02 0.731E+02 -.998E+02   -.702E+02 -.815E+02 0.128E+03   0.177E+02 0.846E+01 -.279E+02   -.200E-03 0.200E-03 -.506E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.894E+01 -.278E+02   -.188E-04 0.296E-03 0.524E-03
   -.912E+02 -.492E+01 0.100E+03   0.109E+03 -.422E+01 -.128E+03   -.173E+02 0.913E+01 0.273E+02   -.309E-03 -.362E-03 -.151E-03
   -.980E+02 -.147E+01 0.101E+03   0.114E+03 -.836E+01 -.130E+03   -.163E+02 0.983E+01 0.287E+02   0.220E-03 0.206E-03 0.184E-03
   -.923E+02 -.119E+01 0.101E+03   0.109E+03 -.845E+01 -.127E+03   -.170E+02 0.963E+01 0.264E+02   -.130E-03 -.269E-03 0.248E-03
   0.853E+02 0.537E-02 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.628E-04 -.269E-03 0.101E-03
   0.865E+02 -.361E+01 -.879E+02   -.101E+03 0.147E+02 0.115E+03   0.146E+02 -.111E+02 -.274E+02   0.898E-04 -.258E-03 0.135E-03
   0.849E+02 0.502E+01 -.104E+03   -.101E+03 0.504E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.656E-04 -.350E-03 0.978E-05
   0.521E+02 -.787E+02 0.100E+03   -.524E+02 0.988E+02 -.127E+03   0.258E+00 -.201E+02 0.272E+02   0.254E-03 -.820E-04 0.174E-04
   0.587E+02 -.777E+02 0.102E+03   -.583E+02 0.972E+02 -.130E+03   -.397E+00 -.195E+02 0.283E+02   -.172E-03 0.192E-04 0.232E-04
   0.500E+02 -.789E+02 0.101E+03   -.500E+02 0.985E+02 -.128E+03   -.123E-01 -.196E+02 0.266E+02   0.150E-03 0.184E-05 0.271E-03
   -.443E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   0.693E-04 -.734E-05 0.133E-03
   -.450E+02 0.803E+02 -.827E+02   0.416E+02 -.995E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   -.533E-05 -.219E-03 0.236E-03
   -.484E+02 0.756E+02 -.103E+03   0.477E+02 -.955E+02 0.131E+03   0.742E+00 0.198E+02 -.282E+02   0.646E-04 0.754E-04 0.134E-03
   0.417E+02 0.838E+02 0.101E+03   -.584E+02 -.956E+02 -.127E+03   0.168E+02 0.118E+02 0.269E+02   -.232E-03 0.113E-04 -.708E-04
   0.504E+02 0.695E+02 0.104E+03   -.668E+02 -.807E+02 -.129E+03   0.163E+02 0.112E+02 0.256E+02   -.166E-03 -.227E-02 0.407E-03
   0.455E+02 0.810E+02 0.973E+02   -.628E+02 -.911E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   -.730E-04 0.403E-04 0.320E-03
   -.442E+02 -.758E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.911E+01 -.270E+02   -.138E-03 0.234E-03 0.492E-04
   -.499E+02 -.716E+02 -.991E+02   0.678E+02 0.806E+02 0.124E+03   -.178E+02 -.897E+01 -.253E+02   0.177E-04 -.834E-03 -.787E-04
   -.415E+02 -.817E+02 -.101E+03   0.591E+02 0.920E+02 0.129E+03   -.176E+02 -.103E+02 -.279E+02   -.193E-03 0.540E-03 -.267E-03
   -.653E+02 -.238E+02 -.325E+01   0.911E+02 0.429E+02 0.359E+01   -.258E+02 -.191E+02 -.337E+00   -.205E-03 -.179E-04 0.365E-03
   -.749E+02 -.247E+02 -.466E+01   0.101E+03 0.441E+02 0.594E+01   -.259E+02 -.194E+02 -.127E+01   -.189E-04 -.320E-03 0.479E-03
   -.656E+02 -.246E+02 -.144E+01   0.916E+02 0.434E+02 0.187E+01   -.260E+02 -.188E+02 -.430E+00   -.229E-03 0.113E-03 -.563E-03
   0.625E+02 0.250E+02 0.268E+01   -.884E+02 -.439E+02 -.304E+01   0.259E+02 0.189E+02 0.357E+00   -.183E-03 -.160E-04 0.831E-05
   0.754E+02 0.223E+02 0.409E+01   -.995E+02 -.434E+02 -.461E+01   0.241E+02 0.211E+02 0.518E+00   0.283E-03 -.412E-03 -.615E-03
   0.639E+02 0.231E+02 0.256E+00   -.896E+02 -.422E+02 -.204E+00   0.257E+02 0.191E+02 -.534E-01   -.339E-03 -.428E-04 0.485E-03
   0.523E+02 -.411E+02 -.327E+01   -.818E+02 0.538E+02 0.339E+01   0.295E+02 -.127E+02 -.123E+00   0.119E-03 -.179E-03 0.281E-03
   0.536E+02 -.331E+02 -.298E+01   -.830E+02 0.466E+02 0.278E+01   0.294E+02 -.135E+02 0.202E+00   -.117E-03 -.290E-03 0.327E-03
   0.511E+02 -.473E+02 0.163E+01   -.804E+02 0.603E+02 -.112E+01   0.293E+02 -.131E+02 -.511E+00   -.293E-04 -.410E-03 -.763E-03
   -.520E+02 0.474E+02 0.198E+01   0.812E+02 -.602E+02 -.252E+01   -.291E+02 0.127E+02 0.536E+00   -.509E-04 -.212E-03 0.482E-04
   -.594E+02 0.164E+02 0.623E+01   0.902E+02 -.267E+02 -.669E+01   -.308E+02 0.102E+02 0.474E+00   -.362E-03 -.128E-02 -.229E-03
   -.524E+02 0.428E+02 0.350E+00   0.819E+02 -.555E+02 -.454E+00   -.295E+02 0.127E+02 0.108E+00   0.216E-03 -.142E-03 0.609E-03
   0.111E+02 0.663E+02 0.162E+01   -.732E+01 -.982E+02 -.188E+01   -.375E+01 0.318E+02 0.259E+00   -.418E-04 0.109E-03 0.307E-03
   0.283E+01 0.681E+02 0.701E+01   0.201E+01 -.998E+02 -.737E+01   -.482E+01 0.317E+02 0.349E+00   0.653E-03 0.180E-03 -.130E-04
   0.999E+01 0.700E+02 0.340E+01   -.633E+01 -.102E+03 -.349E+01   -.366E+01 0.318E+02 0.911E-01   0.206E-03 -.239E-04 -.636E-03
   -.862E+01 -.705E+02 -.824E+01   0.512E+01 0.103E+03 0.904E+01   0.349E+01 -.321E+02 -.799E+00   -.222E-04 -.385E-04 0.333E-04
   0.733E+01 -.617E+02 -.125E+01   -.140E+02 0.932E+02 0.130E+01   0.672E+01 -.315E+02 -.457E-01   0.514E-03 0.182E-03 -.492E-03
   -.105E+02 -.662E+02 -.355E+01   0.676E+01 0.980E+02 0.402E+01   0.378E+01 -.318E+02 -.460E+00   -.239E-04 0.247E-03 0.607E-03
   -.859E+02 0.129E+02 0.278E+01   0.114E+03 0.187E+01 -.373E+01   -.285E+02 -.148E+02 0.948E+00   0.861E-04 -.113E-03 0.289E-03
   -.823E+02 0.356E+01 0.252E+02   0.110E+03 0.121E+02 -.290E+02   -.279E+02 -.156E+02 0.377E+01   0.166E-03 -.483E-04 0.267E-03
   -.873E+02 0.152E+02 0.132E+01   0.116E+03 -.267E+00 -.186E+01   -.285E+02 -.150E+02 0.552E+00   0.797E-04 -.197E-03 -.385E-03
   0.851E+02 -.139E+02 -.215E+01   -.114E+03 -.905E+00 0.178E+01   0.286E+02 0.148E+02 0.376E+00   -.149E-04 -.260E-03 0.122E-03
   0.637E+02 0.856E+01 -.144E+02   -.899E+02 -.252E+02 0.162E+02   0.262E+02 0.166E+02 -.182E+01   0.384E-03 -.288E-03 -.663E-03
   0.853E+02 -.128E+02 0.144E+01   -.114E+03 -.201E+01 -.175E+01   0.284E+02 0.148E+02 0.313E+00   0.106E-03 -.140E-03 0.627E-03
   0.323E+02 -.805E+02 0.375E+01   -.594E+02 0.977E+02 -.481E+01   0.270E+02 -.172E+02 0.106E+01   -.482E-04 0.163E-03 0.298E-03
   0.353E+02 -.738E+02 0.101E+02   -.626E+02 0.907E+02 -.130E+02   0.273E+02 -.169E+02 0.296E+01   -.699E-04 0.128E-03 0.326E-03
   0.323E+02 -.855E+02 0.362E+01   -.595E+02 0.103E+03 -.439E+01   0.272E+02 -.175E+02 0.785E+00   -.758E-04 0.162E-03 -.203E-03
   -.339E+02 0.837E+02 -.141E+01   0.611E+02 -.101E+03 0.891E+00   -.272E+02 0.176E+02 0.523E+00   -.716E-04 0.146E-03 0.252E-03
   -.524E+02 0.550E+02 -.213E+01   0.803E+02 -.687E+02 0.323E+01   -.279E+02 0.137E+02 -.112E+01   0.909E-04 0.235E-03 -.876E-03
   -.317E+02 0.804E+02 -.119E+01   0.587E+02 -.976E+02 0.119E+01   -.270E+02 0.172E+02 0.592E-02   -.686E-04 0.140E-03 0.551E-03
   0.551E+02 0.675E+02 -.315E+01   -.566E+02 -.996E+02 0.295E+01   0.143E+01 0.321E+02 0.211E+00   -.107E-03 -.640E-04 0.338E-03
   0.681E+02 0.717E+02 -.552E+01   -.710E+02 -.104E+03 0.587E+01   0.286E+01 0.323E+02 -.343E+00   -.568E-03 -.562E-03 0.616E-03
   0.558E+02 0.649E+02 -.307E+01   -.573E+02 -.970E+02 0.375E+01   0.150E+01 0.321E+02 -.663E+00   -.174E-03 -.137E-03 -.117E-03
   -.523E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.215E+01   -.242E-03 -.708E-04 0.144E-04
   -.431E+02 -.632E+02 0.157E+02   0.430E+02 0.945E+02 -.182E+02   0.944E-01 -.314E+02 0.239E+01   -.197E-03 -.951E-03 -.134E-02
   -.546E+02 -.684E+02 0.527E+01   0.560E+02 0.100E+03 -.616E+01   -.139E+01 -.321E+02 0.893E+00   -.485E-04 -.835E-04 0.442E-03
   -.119E+00 0.235E+00 0.293E+02   0.245E+00 0.135E+00 -.622E+02   -.127E+00 -.370E+00 0.329E+02   0.880E-05 -.507E-04 0.569E-04
   -.139E+02 -.322E+02 0.162E+02   0.222E+02 0.511E+02 -.415E+02   -.834E+01 -.189E+02 0.252E+02   0.875E-03 0.174E-02 -.316E-02
   0.202E+01 0.323E+01 0.462E+02   -.211E+01 -.308E+01 -.791E+02   0.901E-01 -.158E+00 0.330E+02   0.582E-04 0.606E-04 0.296E-03
   0.178E+00 -.968E+00 0.271E+02   0.327E+00 0.224E+01 -.598E+02   -.510E+00 -.128E+01 0.327E+02   -.326E-04 -.106E-03 0.435E-03
   0.311E+02 0.668E+02 -.676E+01   -.448E+02 -.104E+03 -.309E+01   0.137E+02 0.376E+02 0.979E+01   0.156E-02 0.336E-02 -.362E-03
   0.174E+00 0.354E+00 0.327E+02   -.215E+00 -.175E+00 -.655E+02   0.406E-01 -.178E+00 0.329E+02   0.104E-04 -.245E-04 0.337E-03
   0.106E+03 0.450E+02 0.400E+00   -.104E+03 -.458E+02 -.356E+00   -.191E+01 0.825E+00 -.424E-01   -.259E-03 0.156E-03 0.523E-03
   0.979E+02 0.337E+02 -.441E+01   -.958E+02 -.343E+02 0.399E+01   -.206E+01 0.606E+00 0.399E+00   -.374E-03 -.327E-03 0.458E-03
   0.111E+03 0.473E+02 0.152E+02   -.109E+03 -.481E+02 -.144E+02   -.183E+01 0.792E+00 -.744E+00   -.622E-04 0.393E-03 -.101E-02
   -.107E+03 -.474E+02 -.295E+01   0.105E+03 0.482E+02 0.254E+01   0.197E+01 -.779E+00 0.410E+00   -.203E-03 0.195E-03 0.216E-03
   -.108E+03 -.597E+02 -.135E+01   0.105E+03 0.588E+02 0.163E+01   0.263E+01 0.891E+00 -.295E+00   -.400E-03 -.223E-03 -.813E-03
   -.108E+03 -.474E+02 0.122E+02   0.106E+03 0.482E+02 -.117E+02   0.199E+01 -.778E+00 -.517E+00   -.197E-03 0.164E-03 0.817E-03
   -.960E+02 0.699E+02 0.196E+01   0.956E+02 -.677E+02 -.192E+01   0.333E+00 -.211E+01 -.383E-01   -.396E-04 -.354E-03 0.537E-03
   -.908E+02 0.591E+02 -.784E+01   0.906E+02 -.573E+02 0.675E+01   0.234E+00 -.176E+01 0.108E+01   0.229E-04 0.112E-03 0.241E-04
   -.973E+02 0.772E+02 0.212E+02   0.972E+02 -.752E+02 -.205E+02   0.103E+00 -.205E+01 -.752E+00   -.228E-03 -.371E-03 -.870E-03
   0.890E+02 -.736E+02 -.139E+01   -.888E+02 0.714E+02 0.113E+01   -.229E+00 0.213E+01 0.262E+00   -.156E-03 -.375E-03 0.297E-03
   0.116E+03 -.477E+02 -.705E+00   -.113E+03 0.457E+02 0.934E+00   -.285E+01 0.200E+01 -.229E+00   -.165E-03 0.221E-03 -.116E-02
   0.954E+02 -.696E+02 0.877E+01   -.951E+02 0.675E+02 -.827E+01   -.322E+00 0.211E+01 -.496E+00   -.105E-03 -.379E-03 0.908E-03
   -.109E+02 -.118E+03 0.304E+01   0.926E+01 0.117E+03 -.294E+01   0.162E+01 0.134E+01 -.926E-01   0.298E-03 0.110E-03 0.564E-03
   0.384E+01 -.107E+03 -.779E+01   -.493E+01 0.105E+03 0.699E+01   0.105E+01 0.147E+01 0.794E+00   0.246E-03 0.161E-03 -.729E-05
   -.824E+01 -.119E+03 0.247E+02   0.660E+01 0.118E+03 -.239E+02   0.164E+01 0.119E+01 -.802E+00   0.359E-03 -.734E-04 -.871E-03
   0.148E+02 0.112E+03 -.722E+01   -.131E+02 -.111E+03 0.673E+01   -.173E+01 -.129E+01 0.495E+00   0.296E-03 0.363E-04 0.370E-03
   -.373E+02 0.117E+03 -.119E+00   0.364E+02 -.114E+03 0.120E+00   0.839E+00 -.329E+01 0.266E-02   0.454E-03 0.198E-03 -.117E-02
   0.119E+02 0.118E+03 0.878E+01   -.102E+02 -.116E+03 -.830E+01   -.164E+01 -.132E+01 -.483E+00   0.347E-03 0.127E-03 0.960E-03
   0.220E+01 0.698E+01 -.644E+02   -.191E+01 -.695E+01 0.639E+02   -.299E+00 -.323E-01 0.467E+00   -.736E-04 -.946E-04 0.541E-03
   -.135E+02 0.141E+01 -.362E+02   0.131E+02 -.148E+01 0.370E+02   0.358E+00 0.457E-01 -.793E+00   0.893E-04 -.247E-03 -.168E-02
   0.187E+01 0.844E+00 -.504E+02   -.181E+01 -.831E+00 0.508E+02   -.603E-01 -.169E-01 -.373E+00   -.825E-05 -.651E-04 0.113E-02
   0.311E+01 0.153E+02 0.384E+02   -.300E+01 -.150E+02 -.392E+02   -.112E+00 -.345E+00 0.757E+00   -.604E-04 -.273E-05 0.565E-03
   0.301E+01 -.862E+01 0.660E+02   -.329E+01 0.863E+01 -.651E+02   0.277E+00 -.528E-02 -.908E+00   -.172E-03 -.448E-04 -.161E-02
   -.633E+00 -.542E+00 0.534E+02   0.641E+00 0.538E+00 -.533E+02   -.934E-02 0.428E-02 -.878E-01   -.309E-04 0.800E-04 0.117E-02
   0.477E+01 0.982E+00 -.627E+02   -.463E+01 -.989E+00 0.625E+02   -.141E+00 0.198E-02 0.216E+00   0.208E-05 -.322E-04 0.101E-03
   0.896E+01 -.197E+02 -.558E+02   -.927E+01 0.195E+02 0.551E+02   0.303E+00 0.275E+00 0.645E+00   -.528E-04 -.271E-03 -.363E-04
   0.284E+01 -.331E+00 -.403E+02   -.279E+01 0.330E+00 0.412E+02   -.513E-01 -.689E-02 -.900E+00   -.566E-04 0.491E-05 0.493E-04
   -.619E+01 0.332E+01 0.427E+02   0.614E+01 -.330E+01 -.432E+02   0.484E-01 -.206E-01 0.456E+00   -.952E-04 0.193E-04 0.120E-03
   -.151E+02 0.257E+02 0.382E+02   0.151E+02 -.255E+02 -.391E+02   0.379E-01 -.173E+00 0.933E+00   -.913E-04 -.143E-03 -.155E-03
   -.383E+01 -.144E+01 0.673E+02   0.372E+01 0.146E+01 -.667E+02   0.106E+00 -.202E-01 -.608E+00   0.422E-04 -.256E-04 -.568E-04
   0.103E+02 0.411E+02 0.359E+00   -.113E+02 -.403E+02 -.212E+00   0.101E+01 -.748E+00 -.148E+00   -.123E-05 -.397E-03 0.284E-03
   0.856E+01 0.335E+02 0.974E+01   -.970E+01 -.329E+02 -.969E+01   0.115E+01 -.597E+00 -.619E-01   -.742E-04 -.236E-03 0.304E-03
   0.850E+01 0.441E+02 -.795E+00   -.949E+01 -.433E+02 0.125E+01   0.999E+00 -.843E+00 -.453E+00   -.455E-04 -.322E-03 -.544E-03
   -.670E+01 -.431E+02 -.179E-01   0.769E+01 0.423E+02 -.110E+00   -.994E+00 0.839E+00 0.125E+00   -.337E-05 -.337E-03 0.960E-04
   -.201E+02 -.343E+02 -.322E+01   0.219E+02 0.332E+02 0.313E+01   -.180E+01 0.106E+01 0.925E-01   -.118E-03 -.205E-03 -.527E-03
   -.979E+01 -.412E+02 0.140E+01   0.108E+02 0.404E+02 -.101E+01   -.102E+01 0.776E+00 -.391E+00   0.288E-04 -.440E-03 0.436E-03
   -.410E+02 -.130E+02 0.465E+00   0.408E+02 0.117E+02 -.321E+00   0.169E+00 0.129E+01 -.142E+00   0.321E-03 0.228E-03 0.235E-03
   -.411E+02 -.129E+02 0.546E+01   0.409E+02 0.117E+02 -.583E+01   0.149E+00 0.121E+01 0.372E+00   0.392E-03 0.137E-03 0.263E-03
   -.433E+02 -.138E+02 -.105E+01   0.430E+02 0.126E+02 0.172E+01   0.331E+00 0.118E+01 -.662E+00   0.321E-03 0.238E-03 -.582E-03
   0.409E+02 0.144E+02 0.167E+01   -.406E+02 -.131E+02 -.167E+01   -.266E+00 -.125E+01 0.436E-02   0.300E-03 0.237E-03 0.818E-04
   0.492E+02 0.153E+01 0.202E+00   -.491E+02 0.608E+00 -.999E-01   -.796E-01 -.214E+01 -.105E+00   0.396E-03 0.220E-04 -.478E-03
   0.412E+02 0.123E+02 0.840E+00   -.411E+02 -.110E+02 -.515E+00   -.165E+00 -.130E+01 -.328E+00   0.335E-03 0.255E-03 0.456E-03
   0.315E+02 -.281E+02 -.130E+01   -.304E+02 0.286E+02 0.146E+01   -.114E+01 -.508E+00 -.158E+00   -.309E-03 0.203E-03 0.249E-03
   0.310E+02 -.249E+02 -.424E+01   -.303E+02 0.252E+02 0.372E+01   -.655E+00 -.286E+00 0.529E+00   -.258E-03 0.431E-04 0.158E-03
   0.321E+02 -.338E+02 0.215E+01   -.309E+02 0.342E+02 -.153E+01   -.122E+01 -.406E+00 -.630E+00   -.354E-03 0.136E-03 -.500E-03
   -.301E+02 0.281E+02 0.180E+00   0.289E+02 -.288E+02 -.290E+00   0.127E+01 0.599E+00 0.106E+00   -.273E-03 0.152E-03 0.150E-03
   -.195E+02 0.128E+02 0.930E+01   0.189E+02 -.139E+02 -.809E+01   0.581E+00 0.106E+01 -.120E+01   -.194E-03 -.515E-05 -.417E-03
   -.319E+02 0.288E+02 0.860E+00   0.307E+02 -.293E+02 -.407E+00   0.120E+01 0.478E+00 -.453E+00   -.371E-03 0.212E-03 0.420E-03
   0.118E+01 0.199E+01 -.751E+02   -.132E+01 -.228E+01 0.830E+02   0.128E+00 0.278E+00 -.784E+01   0.771E-05 0.792E-05 0.932E-04
   -.491E+01 -.154E+02 -.721E+02   0.600E+01 0.185E+02 0.795E+02   -.109E+01 -.308E+01 -.739E+01   0.722E-04 0.142E-03 -.404E-03
   -.121E+00 0.245E+00 -.753E+02   0.132E+00 -.281E+00 0.832E+02   -.121E-01 0.334E-01 -.785E+01   0.233E-05 -.411E-05 0.966E-04
   0.257E+00 0.770E+00 -.753E+02   -.293E+00 -.853E+00 0.832E+02   0.341E-01 0.799E-01 -.785E+01   0.475E-05 -.823E-05 0.385E-04
   -.987E+01 -.239E+02 0.480E+02   0.117E+02 0.289E+02 -.531E+02   -.180E+01 -.490E+01 0.516E+01   0.560E-04 0.789E-04 0.109E-03
   0.845E-01 0.876E+00 -.742E+02   -.815E-01 -.963E+00 0.820E+02   -.672E-02 0.803E-01 -.784E+01   0.670E-05 -.151E-05 0.266E-04
   0.138E+02 0.281E+02 -.610E+02   -.157E+02 -.324E+02 0.672E+02   0.197E+01 0.445E+01 -.614E+01   0.189E-04 0.204E-04 0.220E-04
 -----------------------------------------------------------------------------------------------
   -.221E+01 -.128E+02 -.124E+03   -.483E-12 -.497E-13 0.298E-12   0.221E+01 0.128E+02 0.124E+03   0.450E-03 -.562E-02 -.161E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84560      0.70602      0.42782        -0.000695     -0.000841      0.003744
      2.69774      0.61684      7.40431         0.017772      0.004656     -0.010512
      2.84580      0.68766     14.24497         0.005230     -0.002376      0.005198
      1.89705      7.54517      6.38567         0.003602     -0.005445     -0.006345
      2.04909      7.56923     13.26868         0.018451     -0.003977     -0.003911
      1.89344      7.55925     20.20788         0.005587     -0.002044      0.002698
      7.57134      2.12710      0.44123        -0.001166      0.000945      0.004328
      7.69357      2.08666      7.41568        -0.010237      0.005557     -0.008055
      7.49743      2.12415     14.27173        -0.014897      0.006748      0.005164
     -2.66026      6.12992      6.35706        -0.013186     -0.000417      0.000438
     -2.85580      6.22554     13.24153        -0.010220     -0.001465     -0.007997
     -2.71247      6.14283     20.19490        -0.004982      0.001908      0.001442
      3.95374      5.46832      0.42216        -0.002648     -0.005178      0.001439
      3.95246      5.39924      7.32940        -0.010392     -0.032011     -0.004555
      3.93469      5.38398     14.22212        -0.005627     -0.027957     -0.014027
      0.84156      2.93591      6.42858        -0.003839     -0.005434     -0.003139
      0.77554      2.72053     13.33983        -0.002996      0.019287      0.012192
      0.83861      2.89280     20.22195        -0.001402      0.004563      0.007584
      1.94019      7.62506      3.88969        -0.009222     -0.007059     -0.004762
      1.92937      7.55100     10.77738         0.025153      0.003890     -0.001440
      1.92785      7.59266     17.70638        -0.004320     -0.002397      0.001850
      2.93124      0.74138      2.93025        -0.000450     -0.003361      0.002877
      3.00869      0.73966      9.88718         0.012565     -0.013063     -0.006042
      2.89818      0.69743     16.74696         0.005207     -0.010459      0.005651
     -2.71429      6.16391      3.85852         0.003448     -0.004790     -0.000343
     -2.72283      6.16817     10.75345        -0.020458      0.008459     -0.007839
     -2.73711      6.15112     17.69204         0.000903     -0.000560      0.000612
      7.47006      2.16986      2.94078        -0.002497     -0.001788      0.003472
      7.34876      2.20190      9.88657        -0.007852     -0.007959     -0.006151
      7.45898      2.15914     16.76997        -0.000870      0.000074      0.006519
      0.83631      2.74378      3.92568        -0.005608     -0.004042     -0.001353
      0.75163      2.48606     10.89171        -0.005189     -0.070236      0.017567
      0.82025      2.81110     17.72322        -0.001171     -0.003021      0.007302
      3.97004      5.43169      2.92437        -0.001799      0.003947      0.000613
      3.96558      5.43925      9.84000         0.002702     -0.019495     -0.003164
      3.95426      5.43551     16.73092        -0.002676      0.017596     -0.010604
     -0.82898      4.04041      1.69410        -0.001872      0.000844      0.004318
     -0.83603      4.03831      8.69094         0.000601     -0.008194      0.008289
     -0.85381      4.02206     15.50496        -0.009757      0.002499      0.003405
      5.64147      4.26962      5.10432        -0.004911     -0.002119     -0.003078
      5.65717      4.21991     12.00495         0.005321     -0.010634     -0.003191
      5.62629      4.25481     18.94182        -0.002523      0.002391     -0.000757
      1.72294      5.54576      1.68213        -0.003587     -0.003001      0.001060
      1.72226      5.56927      8.59667        -0.001958     -0.003320      0.003372
      1.71087      5.52004     15.48793        -0.001104     -0.010195     -0.007487
      3.07067      2.74941      5.15385        -0.004380     -0.004774     -0.003400
      3.03341      2.66936     12.06345        -0.007059     -0.038342      0.009783
      3.06940      2.75606     18.94611        -0.002168     -0.001662      0.004788
     -0.84744      7.01231      1.65948        -0.000186     -0.003012     -0.000122
     -0.83618      7.00297      8.58454         0.018891     -0.001652     -0.013854
     -0.86736      6.97842     15.46851         0.007251     -0.004143     -0.004335
      5.67476      1.31252      5.17468        -0.001559     -0.004708     -0.001118
      5.65624      1.25236     12.06285         0.012037     -0.003803      0.005138
      5.64475      1.28836     18.96262         0.000564     -0.003447      0.005425
      5.04089      1.05075      1.62034        -0.001255     -0.001822      0.001203
      4.99083      1.06393      8.41995         0.009840      0.002310     -0.003594
      5.02579      1.01816     15.45014         0.004996     -0.003226      0.006693
     -0.23953      7.27920      5.11461        -0.003128     -0.004377      0.005123
     -0.15194      7.18851     12.11922         0.017634     -0.004793     -0.004680
     -0.24374      7.24949     18.92876         0.000345     -0.002587      0.007435
      6.16307      3.85241      1.62537        -0.001732     -0.001158      0.003419
      6.16698      3.84526      8.45420        -0.003018      0.000466      0.001874
      6.13770      3.85536     15.46673        -0.008530      0.003180      0.014879
     -1.34784      4.43137      5.08293        -0.004399     -0.002622      0.008657
     -1.37408      4.53659     12.09140        -0.001075      0.010455     -0.016223
     -1.36631      4.44387     18.93170        -0.002183     -0.000177      0.003352
      3.16388      3.42194      1.65978        -0.000004     -0.001102      0.006365
      3.10566      3.41019      8.62699        -0.015570     -0.014221      0.012290
      3.14406      3.39024     15.50892         0.001606     -0.006677      0.021157
      1.62643      4.86951      5.05317        -0.004351     -0.004888     -0.000419
      1.52808      4.70258     11.95803         0.002871     -0.030880     -0.043651
      1.62772      4.87839     18.90957         0.001144     -0.000229     -0.000478
      0.01394      0.01448      1.90532        -0.000925     -0.001064      0.002671
      4.71555      8.16666      8.89217         0.006466      0.019086     -0.096790
      4.76805      8.27605     15.73162        -0.000165      0.000344      0.015620
      0.01171     -0.00270      5.37482        -0.004746     -0.005646      0.005489
      9.58074      0.07120     12.08125         0.037382      0.082960     -0.067355
      0.00629      0.01073     19.16714        -0.000306      0.000443      0.002220
      1.20502      2.08597      1.67192         0.000047     -0.002023      0.002741
      1.12233      1.99586      8.57244         0.005510      0.000469     -0.018560
      1.19979      2.05600     15.56826         0.003183     -0.007828      0.010633
      3.58065      6.21004      5.09181        -0.003649     -0.006369      0.000847
      3.50536      6.02938     12.04549         0.008791      0.002388     -0.013931
      3.58466      6.20900     18.95368         0.001021     -0.001647     -0.000397
      7.17241      0.01620      1.65942        -0.000928     -0.001000      0.001060
      7.11001      0.01696      8.52539         0.001622     -0.007959     -0.012880
      7.16613      0.00400     15.52855         0.003430      0.000071      0.004700
      2.39290      0.01623      5.08976        -0.003772     -0.004122      0.002295
      2.64536     -0.01055     12.03989         0.004985     -0.002173     -0.000021
      2.40048      0.00577     18.95981         0.000548     -0.001705      0.003886
     -3.57034      6.21438      1.64794        -0.001584     -0.001543      0.001650
     -3.50272      6.19303      8.48427        -0.037173     -0.006887     -0.005356
      5.96146      6.21527     15.50866        -0.001736      0.001889      0.000295
     -1.18668      2.06696      5.10754        -0.004458     -0.004318      0.003058
      8.01884      2.29168     12.06372        -0.043206      0.006210      0.002509
     -1.19186      2.08300     18.97010        -0.000660      0.000323      0.004900
      0.03352      5.50083      6.82664        -0.002699     -0.006808      0.000528
      0.02145      5.46343     13.82804         0.004738     -0.017718     -0.005838
      0.01848      5.51869     20.68934         0.000262     -0.004225      0.002863
      4.74080      2.85668      6.79220        -0.005668     -0.001248     -0.000541
      4.73848      2.77080     13.79264        -0.005439     -0.001573      0.010573
      4.77345      2.78337     20.66402        -0.001221      0.001190      0.004067
      4.80112      2.75669      3.38308        -0.000605     -0.005201      0.001713
      4.76079      2.71987     10.25408        -0.004329     -0.009800     -0.002099
      4.79140      2.74747     17.25608         0.001717     -0.007710      0.007905
     -0.00080      5.56192      3.36371        -0.004449     -0.000023      0.003065
     -0.00360      5.58538     10.27866        -0.003695      0.007587     -0.008281
     -0.01098      5.52798     17.23498        -0.000371      0.000443     -0.000135
      3.68761      0.27045      1.65869        -0.001189      0.000505     -0.000711
      3.66233      0.25512      8.56099         0.012113     -0.001586     -0.007782
      3.67272      0.23875     15.48686         0.005692     -0.008939      0.002433
      1.11870      8.04994      5.13695        -0.003015     -0.005004     -0.002731
      1.18393      8.00177     12.05981         0.016599     -0.003461      0.005385
      1.10964      8.02974     18.95612        -0.000460     -0.000510      0.000962
      7.51441      3.06940      1.67542        -0.003657     -0.001880      0.001632
      7.51086      3.06686      8.59976        -0.006780     -0.002989     -0.000521
      7.48151      3.06353     15.51508        -0.003700      0.005892      0.007108
     -2.69189      5.22565      5.09428        -0.004538     -0.002108      0.001452
     -2.75509      5.27873     12.02246        -0.005727      0.002698     -0.003055
     -2.71841      5.22697     18.94416        -0.003287     -0.000815     -0.002395
      3.16739      4.98440      1.67326         0.000612     -0.002318      0.000068
      3.15165      4.97268      8.59031        -0.005018     -0.015242      0.005470
      3.15311      4.95170     15.50065        -0.005376     -0.005378     -0.002937
      1.62302      3.30854      5.13625        -0.003561     -0.004594     -0.003827
      1.55581      3.14128     12.06594        -0.003486     -0.023623      0.012927
      1.62462      3.31689     18.95554         0.001464     -0.000912      0.000799
     -4.78009      8.23452      6.35264        -0.008914     -0.008359      0.003482
      0.17056      0.47371     12.96747         0.001199      0.046230      0.008095
      0.00779      0.00625     20.14623        -0.001023     -0.002716     -0.002747
      0.00975      0.00416      2.88364        -0.002440     -0.002746     -0.002789
      0.28206      0.76943     11.40552         0.055598      0.164479      0.042745
      4.76920      8.26675     16.71123        -0.003768     -0.006553      0.014859
      4.46966      7.61021      9.65892         0.071734      0.182481      0.036889
 -----------------------------------------------------------------------------------
    total drift:                                0.000114     -0.005414     -0.003454


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.54491293 eV

  energy  without entropy=     -941.54491293  energy(sigma->0) =     -941.54491293
 
 d Force = 0.3325493E-02[ 0.320E-02, 0.345E-02]  d Energy = 0.3333722E-02-0.823E-05
 d Force =-0.2299624E+00[-0.231E+00,-0.228E+00]  d Ewald  =-0.2299602E+00-0.217E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.80016     -4.48943     -0.30390
     -4.48943    -51.33109     -0.88531
     -0.30390     -0.88531    -49.03584
  FORCES: max atom, RMS     0.199514    0.030943
  FORCE total and by dimension    0.356850    0.182481
  Stress total and by dimension   86.388154   51.331093
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.614E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5528
 eigenvalue spectrum of G is  0.1137  6.9918


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.95 KBytes
  max/ min on nodes  :       5756.59       4785.92

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.70: real time    9.75


----------------------------------------- Iteration   61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.69

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.3953911E-02  (-0.3637420E-01)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8754856 magnetization 

 Broyden mixing:
  rms(total) = 0.12942E-01    rms(broyden)= 0.12831E-01
  rms(prec ) = 0.13186E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.57973716
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87556130
  PAW double counting   =    101758.70867280  -101755.01912724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.81400967
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54886687 eV

  energy without entropy =     -941.54886687  energy(sigma->0) =     -941.54886687


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7819657E-03  (-0.8921076E-03)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8755327 magnetization 

 Broyden mixing:
  rms(total) = 0.67261E-02    rms(broyden)= 0.67060E-02
  rms(prec ) = 0.70095E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9531
  0.9531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.60041288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87670663
  PAW double counting   =    101759.17363626  -101755.48301555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.79633640
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54964883 eV

  energy without entropy =     -941.54964883  energy(sigma->0) =     -941.54964883


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5068
 total energy-change (2. order) : 0.7456691E-04  (-0.2427356E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8755144 magnetization 

 Broyden mixing:
  rms(total) = 0.41512E-02    rms(broyden)= 0.41490E-02
  rms(prec ) = 0.43351E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6297
  1.0157  2.2437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.61149712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87722736
  PAW double counting   =    101759.17252002  -101755.48131324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.78628439
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54957426 eV

  energy without entropy =     -941.54957426  energy(sigma->0) =     -941.54957426


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4134
 total energy-change (2. order) : 0.9322204E-05  (-0.2177918E-04)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8754858 magnetization 

 Broyden mixing:
  rms(total) = 0.12583E-02    rms(broyden)= 0.12565E-02
  rms(prec ) = 0.13371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3898
  2.2340  0.9677  0.9677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.62549287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87779130
  PAW double counting   =    101759.09140383  -101755.39941667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77362363
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54956494 eV

  energy without entropy =     -941.54956494  energy(sigma->0) =     -941.54956494


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  4849
 total energy-change (2. order) : 0.6030517E-05  (-0.1244604E-05)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8754665 magnetization 

 Broyden mixing:
  rms(total) = 0.51758E-03    rms(broyden)= 0.51730E-03
  rms(prec ) = 0.54815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3872
  2.3059  1.1514  1.1514  0.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.62651123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87786621
  PAW double counting   =    101759.07277054  -101755.38080215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77265539
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54955891 eV

  energy without entropy =     -941.54955891  energy(sigma->0) =     -941.54955891


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   61(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  3727
 total energy-change (2. order) : 0.7728522E-07  (-0.5194922E-06)
 number of electron     864.0000004 magnetization 
 augmentation part      122.8754665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.78862737
  -Hartree energ DENC   =    -17304.62663493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87787792
  PAW double counting   =    101759.04131285  -101755.34927101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77261677
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.54955883 eV

  energy without entropy =     -941.54955883  energy(sigma->0) =     -941.54955883


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2400       2 -71.5676       3 -71.5849       4 -71.3427       5 -71.8357
       6 -71.2535       7 -71.2273       8 -71.5437       9 -71.6458      10 -71.3601
      11 -71.7393      12 -71.2544      13 -71.2414      14 -71.5031      15 -71.6328
      16 -71.3180      17 -71.8219      18 -71.2535      19 -71.2941      20 -71.8302
      21 -71.3359      22 -71.2151      23 -71.6153      24 -71.4626      25 -71.3238
      26 -71.7609      27 -71.3265      28 -71.2053      29 -71.6754      30 -71.4814
      31 -71.2865      32 -72.0235      33 -71.3543      34 -71.2136      35 -71.6345
      36 -71.4744      37 -71.4493      38 -71.8088      39 -71.7796      40 -71.5679
      41 -72.0728      42 -71.5266      43 -71.4522      44 -71.7319      45 -71.7982
      46 -71.5731      47 -72.0218      48 -71.5325      49 -71.4595      50 -71.8072
      51 -71.7568      52 -71.5354      53 -72.1385      54 -71.5257      55 -71.4345
      56 -71.7938      57 -71.7230      58 -71.5159      59 -72.1820      60 -71.5026
      61 -71.4231      62 -71.7844      63 -71.7351      64 -71.5296      65 -72.0956
      66 -71.5018      67 -71.4324      68 -71.7167      69 -71.7525      70 -71.5302
      71 -72.1366      72 -71.5076      73 -70.9052      74 -71.2254      75 -71.1805
      76 -71.0051      77 -74.3462      78 -70.9705      79 -44.3164      80 -44.8379
      81 -44.5081      82 -44.4219      83 -45.2405      84 -44.3961      85 -44.3123
      86 -44.5955      87 -44.5752      88 -44.4246      89 -44.9991      90 -44.3749
      91 -44.3076      92 -44.6639      93 -44.5928      94 -44.4203      95 -45.1089
      96 -44.3718      97 -44.8709      98 -45.0483      99 -44.6495     100 -44.6847
     101 -45.0386     102 -44.5729     103 -44.6885     104 -45.1296     105 -44.7949
     106 -44.5809     107 -44.9976     108 -44.7333     109 -86.2714     110 -86.6253
     111 -86.5652     112 -86.3585     113 -86.9163     114 -86.3399     115 -86.2643
     116 -86.6340     117 -86.5887     118 -86.3758     119 -86.8439     120 -86.3381
     121 -86.2705     122 -86.5882     123 -86.5949     124 -86.3658     125 -86.9486
     126 -86.3459     127 -35.7174     128 -38.0063     129 -35.6815     130 -35.6342
     131 -37.5338     132 -35.8695     133 -36.0527
 
 
 
 E-fermi :   2.2783     XC(G=0): -10.0038     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3589      2.00000
      2     -36.2572      2.00000
      3     -36.2367      2.00000
      4     -36.1714      2.00000
      5     -36.1555      2.00000
      6     -36.1440      2.00000
      7     -36.1212      2.00000
      8     -35.9767      2.00000
      9     -35.9478      2.00000
     10     -35.9079      2.00000
     11     -35.8518      2.00000
     12     -35.8163      2.00000
     13     -35.7945      2.00000
     14     -35.7906      2.00000
     15     -35.7613      2.00000
     16     -35.7261      2.00000
     17     -35.7172      2.00000
     18     -35.7022      2.00000
     19     -35.7000      2.00000
     20     -35.6915      2.00000
     21     -35.6421      2.00000
     22     -35.5482      2.00000
     23     -35.5456      2.00000
     24     -35.5425      2.00000
     25     -35.5200      2.00000
     26     -35.5003      2.00000
     27     -35.4970      2.00000
     28     -35.4401      2.00000
     29     -35.4363      2.00000
     30     -35.4323      2.00000
     31     -19.0977      2.00000
     32     -18.6514      2.00000
     33     -18.5695      2.00000
     34     -18.4943      2.00000
     35     -18.3586      2.00000
     36     -18.3313      2.00000
     37     -18.3171      2.00000
     38     -18.2771      2.00000
     39     -18.2349      2.00000
     40     -18.2161      2.00000
     41     -18.1005      2.00000
     42     -18.0753      2.00000
     43     -18.0469      2.00000
     44     -18.0351      2.00000
     45     -18.0154      2.00000
     46     -18.0125      2.00000
     47     -17.9656      2.00000
     48     -17.8870      2.00000
     49     -17.8818      2.00000
     50     -17.6872      2.00000
     51     -17.5993      2.00000
     52     -17.5411      2.00000
     53     -17.5102      2.00000
     54     -17.5058      2.00000
     55     -17.4445      2.00000
     56     -17.4298      2.00000
     57     -17.3948      2.00000
     58     -17.3658      2.00000
     59     -17.3600      2.00000
     60     -17.3542      2.00000
     61     -17.3099      2.00000
     62     -17.2986      2.00000
     63     -17.2864      2.00000
     64     -17.2704      2.00000
     65     -17.2482      2.00000
     66     -17.2201      2.00000
     67     -17.2014      2.00000
     68     -17.1969      2.00000
     69     -17.1918      2.00000
     70     -17.1672      2.00000
     71     -17.1554      2.00000
     72     -17.1391      2.00000
     73     -17.1118      2.00000
     74     -17.1111      2.00000
     75     -17.0783      2.00000
     76     -17.0715      2.00000
     77     -17.0640      2.00000
     78     -17.0559      2.00000
     79     -17.0479      2.00000
     80     -17.0476      2.00000
     81     -17.0279      2.00000
     82     -17.0198      2.00000
     83     -17.0147      2.00000
     84     -16.9987      2.00000
     85     -16.9802      2.00000
     86     -16.9685      2.00000
     87     -16.9639      2.00000
     88     -16.9479      2.00000
     89     -16.9440      2.00000
     90     -16.9410      2.00000
     91     -16.9282      2.00000
     92     -16.9100      2.00000
     93     -16.9051      2.00000
     94     -16.8933      2.00000
     95     -16.8789      2.00000
     96     -16.8666      2.00000
     97     -16.8624      2.00000
     98     -16.8554      2.00000
     99     -16.8477      2.00000
    100     -16.8380      2.00000
    101     -16.8296      2.00000
    102     -16.8221      2.00000
    103     -16.8163      2.00000
    104     -16.7985      2.00000
    105     -16.7840      2.00000
    106     -16.7759      2.00000
    107     -16.7653      2.00000
    108     -16.7628      2.00000
    109     -16.7568      2.00000
    110     -16.7490      2.00000
    111     -16.7317      2.00000
    112     -16.7179      2.00000
    113     -16.6988      2.00000
    114     -16.6930      2.00000
    115     -16.6909      2.00000
    116     -16.6805      2.00000
    117     -16.6757      2.00000
    118     -16.6736      2.00000
    119     -16.6620      2.00000
    120     -16.6586      2.00000
    121     -16.6400      2.00000
    122     -16.6295      2.00000
    123     -16.6019      2.00000
    124     -16.5986      2.00000
    125     -16.5795      2.00000
    126     -16.5742      2.00000
    127     -16.5626      2.00000
    128     -16.5600      2.00000
    129     -16.5487      2.00000
    130     -16.5434      2.00000
    131     -16.5398      2.00000
    132     -16.4734      2.00000
    133     -16.4675      2.00000
    134     -16.4488      2.00000
    135     -16.4303      2.00000
    136     -16.4277      2.00000
    137     -16.4031      2.00000
    138     -16.3504      2.00000
    139     -16.3446      2.00000
    140     -15.7675      2.00000
    141     -15.7021      2.00000
    142     -15.6875      2.00000
    143     -15.6711      2.00000
    144     -15.5756      2.00000
    145     -15.5151      2.00000
    146     -15.4795      2.00000
    147     -15.4583      2.00000
    148     -15.4185      2.00000
    149     -15.4065      2.00000
    150     -15.3899      2.00000
    151     -15.3704      2.00000
    152     -15.3669      2.00000
    153     -15.3589      2.00000
    154     -15.3485      2.00000
    155     -15.3086      2.00000
    156     -15.2850      2.00000
    157     -15.2769      2.00000
    158     -15.2418      2.00000
    159     -15.2311      2.00000
    160     -15.2008      2.00000
    161     -15.1977      2.00000
    162     -15.1867      2.00000
    163     -15.1796      2.00000
    164     -15.1762      2.00000
    165     -15.1657      2.00000
    166     -15.1548      2.00000
    167     -15.1449      2.00000
    168     -15.1323      2.00000
    169     -15.1246      2.00000
    170     -15.0948      2.00000
    171     -15.0890      2.00000
    172     -15.0684      2.00000
    173     -15.0598      2.00000
    174     -15.0581      2.00000
    175     -15.0216      2.00000
    176     -14.9857      2.00000
    177     -14.9726      2.00000
    178     -14.9685      2.00000
    179     -14.9567      2.00000
    180     -14.9517      2.00000
    181     -14.9409      2.00000
    182     -14.9343      2.00000
    183     -14.9318      2.00000
    184     -14.9306      2.00000
    185     -14.8942      2.00000
    186     -14.8552      2.00000
    187     -14.8533      2.00000
    188     -14.8391      2.00000
    189     -14.8346      2.00000
    190     -14.8274      2.00000
    191     -14.7864      2.00000
    192     -14.7621      2.00000
    193     -14.7579      2.00000
    194     -14.7443      2.00000
    195     -14.7272      2.00000
    196     -14.5720      2.00000
    197     -14.5378      2.00000
    198     -14.4541      2.00000
    199      -6.7689      2.00000
    200      -5.5232      2.00000
    201      -5.2827      2.00000
    202      -5.2130      2.00000
    203      -5.1629      2.00000
    204      -5.1158      2.00000
    205      -4.9871      2.00000
    206      -4.9548      2.00000
    207      -4.9428      2.00000
    208      -4.9252      2.00000
    209      -4.9119      2.00000
    210      -4.8155      2.00000
    211      -4.7374      2.00000
    212      -4.7308      2.00000
    213      -4.6797      2.00000
    214      -4.6697      2.00000
    215      -4.6450      2.00000
    216      -4.5911      2.00000
    217      -4.5875      2.00000
    218      -3.6561      2.00000
    219      -3.3540      2.00000
    220      -3.3232      2.00000
    221      -3.2312      2.00000
    222      -3.1674      2.00000
    223      -3.0874      2.00000
    224      -3.0823      2.00000
    225      -3.0670      2.00000
    226      -3.0635      2.00000
    227      -3.0315      2.00000
    228      -3.0078      2.00000
    229      -2.9557      2.00000
    230      -2.9366      2.00000
    231      -2.9111      2.00000
    232      -2.8938      2.00000
    233      -2.8608      2.00000
    234      -2.8508      2.00000
    235      -2.8374      2.00000
    236      -2.8355      2.00000
    237      -2.8189      2.00000
    238      -2.8102      2.00000
    239      -2.7907      2.00000
    240      -2.7825      2.00000
    241      -2.7593      2.00000
    242      -2.7481      2.00000
    243      -2.7287      2.00000
    244      -2.7166      2.00000
    245      -2.6658      2.00000
    246      -2.6626      2.00000
    247      -2.6536      2.00000
    248      -2.6345      2.00000
    249      -2.6285      2.00000
    250      -2.6131      2.00000
    251      -2.6030      2.00000
    252      -2.5684      2.00000
    253      -2.5580      2.00000
    254      -2.5330      2.00000
    255      -2.5298      2.00000
    256      -2.5216      2.00000
    257      -2.4734      2.00000
    258      -2.4612      2.00000
    259      -2.4484      2.00000
    260      -2.4415      2.00000
    261      -2.3676      2.00000
    262      -2.3577      2.00000
    263      -2.3513      2.00000
    264      -2.3477      2.00000
    265      -2.3330      2.00000
    266      -2.3129      2.00000
    267      -2.2950      2.00000
    268      -2.2859      2.00000
    269      -2.2854      2.00000
    270      -2.2060      2.00000
    271      -2.1965      2.00000
    272      -2.1907      2.00000
    273      -2.1672      2.00000
    274      -2.1660      2.00000
    275      -2.1128      2.00000
    276      -1.9617      2.00000
    277      -1.6568      2.00000
    278      -1.6506      2.00000
    279      -1.3441      2.00000
    280      -1.2691      2.00000
    281      -1.1109      2.00000
    282      -1.0892      2.00000
    283      -1.0367      2.00000
    284      -1.0058      2.00000
    285      -0.9316      2.00000
    286      -0.9006      2.00000
    287      -0.8800      2.00000
    288      -0.8556      2.00000
    289      -0.8394      2.00000
    290      -0.8190      2.00000
    291      -0.7621      2.00000
    292      -0.7573      2.00000
    293      -0.7285      2.00000
    294      -0.7035      2.00000
    295      -0.6885      2.00000
    296      -0.6687      2.00000
    297      -0.6378      2.00000
    298      -0.6227      2.00000
    299      -0.6042      2.00000
    300      -0.5923      2.00000
    301      -0.5851      2.00000
    302      -0.5729      2.00000
    303      -0.5360      2.00000
    304      -0.5246      2.00000
    305      -0.5183      2.00000
    306      -0.5109      2.00000
    307      -0.4527      2.00000
    308      -0.4352      2.00000
    309      -0.4214      2.00000
    310      -0.4130      2.00000
    311      -0.4104      2.00000
    312      -0.3988      2.00000
    313      -0.3981      2.00000
    314      -0.3785      2.00000
    315      -0.3655      2.00000
    316      -0.3539      2.00000
    317      -0.3069      2.00000
    318      -0.2917      2.00000
    319      -0.2807      2.00000
    320      -0.2754      2.00000
    321      -0.2498      2.00000
    322      -0.2422      2.00000
    323      -0.2364      2.00000
    324      -0.2327      2.00000
    325      -0.1796      2.00000
    326      -0.1771      2.00000
    327      -0.1529      2.00000
    328      -0.1282      2.00000
    329      -0.1097      2.00000
    330      -0.1012      2.00000
    331      -0.0969      2.00000
    332      -0.0880      2.00000
    333      -0.0737      2.00000
    334      -0.0694      2.00000
    335      -0.0364      2.00000
    336      -0.0004      2.00000
    337       0.0049      2.00000
    338       0.0179      2.00000
    339       0.0864      2.00000
    340       0.1075      2.00000
    341       0.1162      2.00000
    342       0.1254      2.00000
    343       0.1415      2.00000
    344       0.1571      2.00000
    345       0.1918      2.00000
    346       0.2082      2.00000
    347       0.2201      2.00000
    348       0.2340      2.00000
    349       0.2559      2.00000
    350       0.2633      2.00000
    351       0.2773      2.00000
    352       0.2884      2.00000
    353       0.3035      2.00000
    354       0.3174      2.00000
    355       0.3706      2.00000
    356       0.3722      2.00000
    357       0.4019      2.00000
    358       0.4044      2.00000
    359       0.4203      2.00000
    360       0.4315      2.00000
    361       0.4439      2.00000
    362       0.4495      2.00000
    363       0.5202      2.00000
    364       0.5222      2.00000
    365       0.5686      2.00000
    366       0.6476      2.00000
    367       0.6504      2.00000
    368       0.7591      2.00000
    369       0.7771      2.00000
    370       0.8477      2.00000
    371       0.8846      2.00000
    372       0.8927      2.00000
    373       0.9279      2.00000
    374       0.9605      2.00000
    375       0.9856      2.00000
    376       1.0053      2.00000
    377       1.0306      2.00000
    378       1.0376      2.00000
    379       1.0488      2.00000
    380       1.0854      2.00000
    381       1.1035      2.00000
    382       1.1215      2.00000
    383       1.1342      2.00000
    384       1.1535      2.00000
    385       1.1606      2.00000
    386       1.1659      2.00000
    387       1.2073      2.00000
    388       1.2220      2.00000
    389       1.2374      2.00000
    390       1.2467      2.00000
    391       1.2543      2.00000
    392       1.2705      2.00000
    393       1.2837      2.00000
    394       1.2877      2.00000
    395       1.3294      2.00000
    396       1.3462      2.00000
    397       1.3713      2.00000
    398       1.3954      2.00000
    399       1.4245      2.00000
    400       1.4362      2.00000
    401       1.4422      2.00000
    402       1.4590      2.00000
    403       1.4682      2.00000
    404       1.4727      2.00000
    405       1.4786      2.00000
    406       1.4979      2.00000
    407       1.5058      2.00000
    408       1.5390      2.00000
    409       1.5607      2.00000
    410       1.5673      2.00000
    411       1.5748      2.00000
    412       1.5868      2.00000
    413       1.5995      2.00000
    414       1.6054      2.00000
    415       1.6481      2.00000
    416       1.6510      2.00000
    417       1.6616      2.00000
    418       1.6885      2.00000
    419       1.7116      2.00000
    420       1.7407      2.00000
    421       1.7518      2.00000
    422       1.7797      2.00000
    423       1.8001      2.00000
    424       1.8180      2.00000
    425       1.8280      2.00000
    426       1.8783      2.00000
    427       1.9109      2.00000
    428       1.9136      2.00000
    429       1.9214      2.00000
    430       1.9893      2.00000
    431       1.9918      2.00000
    432       2.0084      2.00000
    433       6.8143      0.00000
    434       7.5961      0.00000
    435       7.7348      0.00000
    436       8.0621      0.00000
    437       8.1368      0.00000
    438       8.1796      0.00000
    439       8.2093      0.00000
    440       8.4113      0.00000
    441       8.4663      0.00000
    442       8.4933      0.00000
    443       8.5410      0.00000
    444       8.5430      0.00000
    445       8.5479      0.00000
    446       8.5697      0.00000
    447       8.5945      0.00000
    448       8.6205      0.00000
    449       8.6593      0.00000
    450       8.6771      0.00000
    451       8.7140      0.00000
    452       8.7425      0.00000
    453       8.7573      0.00000
    454       8.7697      0.00000
    455       8.8388      0.00000
    456       8.8503      0.00000
    457       8.8584      0.00000
    458       8.8896      0.00000
    459       8.9159      0.00000
    460       8.9349      0.00000
    461       8.9392      0.00000
    462       8.9489      0.00000
    463       8.9517      0.00000
    464       8.9711      0.00000
    465       8.9896      0.00000
    466       9.0055      0.00000
    467       9.0306      0.00000
    468       9.0649      0.00000
    469       9.1010      0.00000
    470       9.1390      0.00000
    471       9.1492      0.00000
    472       9.1542      0.00000
    473       9.1717      0.00000
    474       9.2006      0.00000
    475       9.2147      0.00000
    476       9.2259      0.00000
    477       9.2571      0.00000
    478       9.2720      0.00000
    479       9.2829      0.00000
    480       9.2879      0.00000
    481       9.3045      0.00000
    482       9.3122      0.00000
    483       9.3271      0.00000
    484       9.3368      0.00000
    485       9.3647      0.00000
    486       9.3778      0.00000
    487       9.4027      0.00000
    488       9.4380      0.00000
    489       9.4405      0.00000
    490       9.4491      0.00000
    491       9.4611      0.00000
    492       9.4772      0.00000
    493       9.4915      0.00000
    494       9.4962      0.00000
    495       9.5128      0.00000
    496       9.5201      0.00000
    497       9.5310      0.00000
    498       9.5486      0.00000
    499       9.5855      0.00000
    500       9.5947      0.00000
    501       9.5996      0.00000
    502       9.6256      0.00000
    503       9.6311      0.00000
    504       9.6470      0.00000
    505       9.6609      0.00000
    506       9.6675      0.00000
    507       9.6781      0.00000
    508       9.6976      0.00000
    509       9.7068      0.00000
    510       9.7323      0.00000
    511       9.7444      0.00000
    512       9.7538      0.00000
    513       9.7658      0.00000
    514       9.7705      0.00000
    515       9.7960      0.00000
    516       9.8048      0.00000
    517       9.8142      0.00000
    518       9.8361      0.00000
    519       9.8499      0.00000
    520       9.8571      0.00000
    521       9.8755      0.00000
    522       9.8936      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3589      2.00000
      2     -36.2572      2.00000
      3     -36.2367      2.00000
      4     -36.1714      2.00000
      5     -36.1555      2.00000
      6     -36.1440      2.00000
      7     -36.1212      2.00000
      8     -35.9767      2.00000
      9     -35.9478      2.00000
     10     -35.9079      2.00000
     11     -35.8518      2.00000
     12     -35.8163      2.00000
     13     -35.7945      2.00000
     14     -35.7906      2.00000
     15     -35.7613      2.00000
     16     -35.7261      2.00000
     17     -35.7172      2.00000
     18     -35.7022      2.00000
     19     -35.7000      2.00000
     20     -35.6915      2.00000
     21     -35.6421      2.00000
     22     -35.5482      2.00000
     23     -35.5456      2.00000
     24     -35.5425      2.00000
     25     -35.5200      2.00000
     26     -35.5003      2.00000
     27     -35.4970      2.00000
     28     -35.4401      2.00000
     29     -35.4363      2.00000
     30     -35.4323      2.00000
     31     -19.1109      2.00000
     32     -18.6791      2.00000
     33     -18.5320      2.00000
     34     -18.4560      2.00000
     35     -18.3836      2.00000
     36     -18.3373      2.00000
     37     -18.3168      2.00000
     38     -18.2690      2.00000
     39     -18.2321      2.00000
     40     -18.1936      2.00000
     41     -18.1170      2.00000
     42     -18.0978      2.00000
     43     -18.0562      2.00000
     44     -18.0354      2.00000
     45     -18.0092      2.00000
     46     -17.9966      2.00000
     47     -17.9758      2.00000
     48     -17.9071      2.00000
     49     -17.8548      2.00000
     50     -17.6425      2.00000
     51     -17.6382      2.00000
     52     -17.5319      2.00000
     53     -17.4993      2.00000
     54     -17.4930      2.00000
     55     -17.4631      2.00000
     56     -17.4465      2.00000
     57     -17.3904      2.00000
     58     -17.3739      2.00000
     59     -17.3393      2.00000
     60     -17.3312      2.00000
     61     -17.3261      2.00000
     62     -17.3015      2.00000
     63     -17.2857      2.00000
     64     -17.2512      2.00000
     65     -17.2324      2.00000
     66     -17.2223      2.00000
     67     -17.2058      2.00000
     68     -17.1943      2.00000
     69     -17.1867      2.00000
     70     -17.1713      2.00000
     71     -17.1609      2.00000
     72     -17.1550      2.00000
     73     -17.1259      2.00000
     74     -17.1034      2.00000
     75     -17.0911      2.00000
     76     -17.0834      2.00000
     77     -17.0684      2.00000
     78     -17.0561      2.00000
     79     -17.0545      2.00000
     80     -17.0392      2.00000
     81     -17.0264      2.00000
     82     -17.0180      2.00000
     83     -17.0142      2.00000
     84     -16.9976      2.00000
     85     -16.9830      2.00000
     86     -16.9774      2.00000
     87     -16.9726      2.00000
     88     -16.9560      2.00000
     89     -16.9485      2.00000
     90     -16.9366      2.00000
     91     -16.9280      2.00000
     92     -16.9169      2.00000
     93     -16.9077      2.00000
     94     -16.8905      2.00000
     95     -16.8873      2.00000
     96     -16.8708      2.00000
     97     -16.8639      2.00000
     98     -16.8530      2.00000
     99     -16.8469      2.00000
    100     -16.8410      2.00000
    101     -16.8191      2.00000
    102     -16.8146      2.00000
    103     -16.8108      2.00000
    104     -16.7962      2.00000
    105     -16.7817      2.00000
    106     -16.7744      2.00000
    107     -16.7672      2.00000
    108     -16.7633      2.00000
    109     -16.7500      2.00000
    110     -16.7429      2.00000
    111     -16.7357      2.00000
    112     -16.7180      2.00000
    113     -16.7129      2.00000
    114     -16.7049      2.00000
    115     -16.6983      2.00000
    116     -16.6947      2.00000
    117     -16.6821      2.00000
    118     -16.6752      2.00000
    119     -16.6576      2.00000
    120     -16.6369      2.00000
    121     -16.6274      2.00000
    122     -16.6198      2.00000
    123     -16.6019      2.00000
    124     -16.5879      2.00000
    125     -16.5847      2.00000
    126     -16.5787      2.00000
    127     -16.5732      2.00000
    128     -16.5574      2.00000
    129     -16.5489      2.00000
    130     -16.5433      2.00000
    131     -16.5334      2.00000
    132     -16.4910      2.00000
    133     -16.4707      2.00000
    134     -16.4421      2.00000
    135     -16.4332      2.00000
    136     -16.4085      2.00000
    137     -16.3967      2.00000
    138     -16.3666      2.00000
    139     -16.3427      2.00000
    140     -15.7734      2.00000
    141     -15.7142      2.00000
    142     -15.6849      2.00000
    143     -15.6335      2.00000
    144     -15.5607      2.00000
    145     -15.5078      2.00000
    146     -15.4897      2.00000
    147     -15.4646      2.00000
    148     -15.4511      2.00000
    149     -15.4113      2.00000
    150     -15.3827      2.00000
    151     -15.3758      2.00000
    152     -15.3632      2.00000
    153     -15.3521      2.00000
    154     -15.3356      2.00000
    155     -15.3044      2.00000
    156     -15.2942      2.00000
    157     -15.2836      2.00000
    158     -15.2446      2.00000
    159     -15.2240      2.00000
    160     -15.2135      2.00000
    161     -15.2085      2.00000
    162     -15.1974      2.00000
    163     -15.1881      2.00000
    164     -15.1777      2.00000
    165     -15.1734      2.00000
    166     -15.1662      2.00000
    167     -15.1477      2.00000
    168     -15.1376      2.00000
    169     -15.1150      2.00000
    170     -15.0941      2.00000
    171     -15.0749      2.00000
    172     -15.0717      2.00000
    173     -15.0517      2.00000
    174     -15.0419      2.00000
    175     -15.0332      2.00000
    176     -15.0135      2.00000
    177     -15.0034      2.00000
    178     -14.9848      2.00000
    179     -14.9774      2.00000
    180     -14.9575      2.00000
    181     -14.9317      2.00000
    182     -14.9202      2.00000
    183     -14.9148      2.00000
    184     -14.8959      2.00000
    185     -14.8843      2.00000
    186     -14.8672      2.00000
    187     -14.8549      2.00000
    188     -14.8452      2.00000
    189     -14.8243      2.00000
    190     -14.7952      2.00000
    191     -14.7826      2.00000
    192     -14.7710      2.00000
    193     -14.7550      2.00000
    194     -14.7303      2.00000
    195     -14.7149      2.00000
    196     -14.5598      2.00000
    197     -14.5274      2.00000
    198     -14.4578      2.00000
    199      -6.7701      2.00000
    200      -5.4435      2.00000
    201      -5.3267      2.00000
    202      -5.2321      2.00000
    203      -5.0937      2.00000
    204      -5.0751      2.00000
    205      -5.0012      2.00000
    206      -4.9780      2.00000
    207      -4.9571      2.00000
    208      -4.9310      2.00000
    209      -4.8818      2.00000
    210      -4.8010      2.00000
    211      -4.7922      2.00000
    212      -4.7483      2.00000
    213      -4.7016      2.00000
    214      -4.6775      2.00000
    215      -4.6619      2.00000
    216      -4.6029      2.00000
    217      -4.5358      2.00000
    218      -3.7833      2.00000
    219      -3.4410      2.00000
    220      -3.3948      2.00000
    221      -3.2719      2.00000
    222      -3.1977      2.00000
    223      -3.1433      2.00000
    224      -3.1126      2.00000
    225      -3.1008      2.00000
    226      -3.0834      2.00000
    227      -3.0523      2.00000
    228      -3.0156      2.00000
    229      -2.9829      2.00000
    230      -2.9647      2.00000
    231      -2.9568      2.00000
    232      -2.9380      2.00000
    233      -2.9322      2.00000
    234      -2.9061      2.00000
    235      -2.8617      2.00000
    236      -2.8194      2.00000
    237      -2.7902      2.00000
    238      -2.7804      2.00000
    239      -2.7737      2.00000
    240      -2.7592      2.00000
    241      -2.7343      2.00000
    242      -2.7270      2.00000
    243      -2.7221      2.00000
    244      -2.7017      2.00000
    245      -2.6866      2.00000
    246      -2.6719      2.00000
    247      -2.6575      2.00000
    248      -2.6327      2.00000
    249      -2.6264      2.00000
    250      -2.5911      2.00000
    251      -2.5882      2.00000
    252      -2.5764      2.00000
    253      -2.5663      2.00000
    254      -2.5383      2.00000
    255      -2.5137      2.00000
    256      -2.4923      2.00000
    257      -2.4809      2.00000
    258      -2.4456      2.00000
    259      -2.4431      2.00000
    260      -2.4021      2.00000
    261      -2.3829      2.00000
    262      -2.3713      2.00000
    263      -2.3418      2.00000
    264      -2.3358      2.00000
    265      -2.2844      2.00000
    266      -2.2691      2.00000
    267      -2.2475      2.00000
    268      -2.2186      2.00000
    269      -2.1979      2.00000
    270      -2.1956      2.00000
    271      -2.1745      2.00000
    272      -2.1449      2.00000
    273      -2.1187      2.00000
    274      -2.0855      2.00000
    275      -2.0396      2.00000
    276      -1.9594      2.00000
    277      -1.6760      2.00000
    278      -1.6444      2.00000
    279      -1.2064      2.00000
    280      -1.1289      2.00000
    281      -1.0863      2.00000
    282      -1.0705      2.00000
    283      -0.9876      2.00000
    284      -0.9838      2.00000
    285      -0.9565      2.00000
    286      -0.8612      2.00000
    287      -0.8465      2.00000
    288      -0.8333      2.00000
    289      -0.7957      2.00000
    290      -0.7798      2.00000
    291      -0.7580      2.00000
    292      -0.7382      2.00000
    293      -0.7257      2.00000
    294      -0.7093      2.00000
    295      -0.6925      2.00000
    296      -0.6760      2.00000
    297      -0.6593      2.00000
    298      -0.6435      2.00000
    299      -0.6140      2.00000
    300      -0.6094      2.00000
    301      -0.5953      2.00000
    302      -0.5619      2.00000
    303      -0.5513      2.00000
    304      -0.5426      2.00000
    305      -0.5149      2.00000
    306      -0.4912      2.00000
    307      -0.4677      2.00000
    308      -0.4626      2.00000
    309      -0.4416      2.00000
    310      -0.4253      2.00000
    311      -0.3959      2.00000
    312      -0.3726      2.00000
    313      -0.3648      2.00000
    314      -0.3610      2.00000
    315      -0.3466      2.00000
    316      -0.3330      2.00000
    317      -0.3043      2.00000
    318      -0.2998      2.00000
    319      -0.2907      2.00000
    320      -0.2838      2.00000
    321      -0.2595      2.00000
    322      -0.2361      2.00000
    323      -0.2268      2.00000
    324      -0.2232      2.00000
    325      -0.2161      2.00000
    326      -0.1983      2.00000
    327      -0.1768      2.00000
    328      -0.1578      2.00000
    329      -0.1498      2.00000
    330      -0.1317      2.00000
    331      -0.1182      2.00000
    332      -0.1128      2.00000
    333      -0.0751      2.00000
    334      -0.0653      2.00000
    335      -0.0481      2.00000
    336      -0.0105      2.00000
    337       0.0100      2.00000
    338       0.0146      2.00000
    339       0.0387      2.00000
    340       0.0446      2.00000
    341       0.0648      2.00000
    342       0.0859      2.00000
    343       0.0940      2.00000
    344       0.1186      2.00000
    345       0.1541      2.00000
    346       0.1726      2.00000
    347       0.2013      2.00000
    348       0.2187      2.00000
    349       0.2343      2.00000
    350       0.2392      2.00000
    351       0.2583      2.00000
    352       0.2806      2.00000
    353       0.3050      2.00000
    354       0.3343      2.00000
    355       0.3463      2.00000
    356       0.3771      2.00000
    357       0.4136      2.00000
    358       0.4249      2.00000
    359       0.4614      2.00000
    360       0.4747      2.00000
    361       0.4886      2.00000
    362       0.5309      2.00000
    363       0.5500      2.00000
    364       0.5626      2.00000
    365       0.6497      2.00000
    366       0.6802      2.00000
    367       0.6979      2.00000
    368       0.7156      2.00000
    369       0.7202      2.00000
    370       0.7862      2.00000
    371       0.8472      2.00000
    372       0.8769      2.00000
    373       0.9259      2.00000
    374       0.9534      2.00000
    375       0.9854      2.00000
    376       1.0189      2.00000
    377       1.0582      2.00000
    378       1.0785      2.00000
    379       1.0998      2.00000
    380       1.1042      2.00000
    381       1.1191      2.00000
    382       1.1327      2.00000
    383       1.1534      2.00000
    384       1.1635      2.00000
    385       1.2043      2.00000
    386       1.2183      2.00000
    387       1.2281      2.00000
    388       1.2486      2.00000
    389       1.2568      2.00000
    390       1.2577      2.00000
    391       1.2804      2.00000
    392       1.2875      2.00000
    393       1.2976      2.00000
    394       1.3175      2.00000
    395       1.3355      2.00000
    396       1.3515      2.00000
    397       1.3680      2.00000
    398       1.3887      2.00000
    399       1.3997      2.00000
    400       1.4158      2.00000
    401       1.4218      2.00000
    402       1.4407      2.00000
    403       1.4508      2.00000
    404       1.4700      2.00000
    405       1.4770      2.00000
    406       1.4860      2.00000
    407       1.4900      2.00000
    408       1.5110      2.00000
    409       1.5143      2.00000
    410       1.5419      2.00000
    411       1.5539      2.00000
    412       1.5704      2.00000
    413       1.5986      2.00000
    414       1.6020      2.00000
    415       1.6165      2.00000
    416       1.6267      2.00000
    417       1.6402      2.00000
    418       1.6531      2.00000
    419       1.6926      2.00000
    420       1.7041      2.00000
    421       1.7171      2.00000
    422       1.7414      2.00000
    423       1.7664      2.00000
    424       1.7810      2.00000
    425       1.7945      2.00000
    426       1.8142      2.00000
    427       1.8352      2.00000
    428       1.8794      2.00000
    429       1.9328      2.00000
    430       1.9631      2.00000
    431       1.9931      2.00000
    432       2.0443      2.00000
    433       7.2448      0.00000
    434       7.9348      0.00000
    435       7.9896      0.00000
    436       8.0770      0.00000
    437       8.0927      0.00000
    438       8.1713      0.00000
    439       8.2375      0.00000
    440       8.3302      0.00000
    441       8.3740      0.00000
    442       8.4508      0.00000
    443       8.4687      0.00000
    444       8.5168      0.00000
    445       8.5572      0.00000
    446       8.5710      0.00000
    447       8.5923      0.00000
    448       8.6060      0.00000
    449       8.6466      0.00000
    450       8.6879      0.00000
    451       8.7016      0.00000
    452       8.7315      0.00000
    453       8.7653      0.00000
    454       8.7980      0.00000
    455       8.8169      0.00000
    456       8.8322      0.00000
    457       8.8608      0.00000
    458       8.8786      0.00000
    459       8.9042      0.00000
    460       8.9134      0.00000
    461       8.9343      0.00000
    462       8.9775      0.00000
    463       8.9971      0.00000
    464       9.0126      0.00000
    465       9.0211      0.00000
    466       9.0359      0.00000
    467       9.0755      0.00000
    468       9.0939      0.00000
    469       9.1049      0.00000
    470       9.1257      0.00000
    471       9.1493      0.00000
    472       9.1639      0.00000
    473       9.1841      0.00000
    474       9.1909      0.00000
    475       9.2044      0.00000
    476       9.2172      0.00000
    477       9.2250      0.00000
    478       9.2583      0.00000
    479       9.2612      0.00000
    480       9.2699      0.00000
    481       9.2936      0.00000
    482       9.3119      0.00000
    483       9.3187      0.00000
    484       9.3347      0.00000
    485       9.3652      0.00000
    486       9.3725      0.00000
    487       9.3894      0.00000
    488       9.4027      0.00000
    489       9.4084      0.00000
    490       9.4120      0.00000
    491       9.4189      0.00000
    492       9.4397      0.00000
    493       9.4628      0.00000
    494       9.4687      0.00000
    495       9.4939      0.00000
    496       9.5177      0.00000
    497       9.5246      0.00000
    498       9.5402      0.00000
    499       9.5526      0.00000
    500       9.5634      0.00000
    501       9.5734      0.00000
    502       9.5974      0.00000
    503       9.6043      0.00000
    504       9.6128      0.00000
    505       9.6178      0.00000
    506       9.6464      0.00000
    507       9.6558      0.00000
    508       9.6701      0.00000
    509       9.6778      0.00000
    510       9.6896      0.00000
    511       9.6931      0.00000
    512       9.7062      0.00000
    513       9.7156      0.00000
    514       9.7279      0.00000
    515       9.7685      0.00000
    516       9.7816      0.00000
    517       9.8096      0.00000
    518       9.8120      0.00000
    519       9.8260      0.00000
    520       9.8397      0.00000
    521       9.8485      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3589      2.00000
      2     -36.2572      2.00000
      3     -36.2367      2.00000
      4     -36.1714      2.00000
      5     -36.1555      2.00000
      6     -36.1440      2.00000
      7     -36.1212      2.00000
      8     -35.9767      2.00000
      9     -35.9478      2.00000
     10     -35.9079      2.00000
     11     -35.8518      2.00000
     12     -35.8163      2.00000
     13     -35.7945      2.00000
     14     -35.7906      2.00000
     15     -35.7613      2.00000
     16     -35.7261      2.00000
     17     -35.7172      2.00000
     18     -35.7022      2.00000
     19     -35.7000      2.00000
     20     -35.6915      2.00000
     21     -35.6421      2.00000
     22     -35.5482      2.00000
     23     -35.5456      2.00000
     24     -35.5425      2.00000
     25     -35.5200      2.00000
     26     -35.5003      2.00000
     27     -35.4970      2.00000
     28     -35.4401      2.00000
     29     -35.4363      2.00000
     30     -35.4323      2.00000
     31     -19.1096      2.00000
     32     -18.6689      2.00000
     33     -18.5648      2.00000
     34     -18.4376      2.00000
     35     -18.3744      2.00000
     36     -18.3400      2.00000
     37     -18.3312      2.00000
     38     -18.2576      2.00000
     39     -18.2324      2.00000
     40     -18.1960      2.00000
     41     -18.1244      2.00000
     42     -18.0978      2.00000
     43     -18.0472      2.00000
     44     -18.0290      2.00000
     45     -18.0114      2.00000
     46     -17.9933      2.00000
     47     -17.9793      2.00000
     48     -17.9182      2.00000
     49     -17.8500      2.00000
     50     -17.6284      2.00000
     51     -17.6234      2.00000
     52     -17.5624      2.00000
     53     -17.4985      2.00000
     54     -17.4710      2.00000
     55     -17.4489      2.00000
     56     -17.4398      2.00000
     57     -17.4058      2.00000
     58     -17.3923      2.00000
     59     -17.3535      2.00000
     60     -17.3351      2.00000
     61     -17.3206      2.00000
     62     -17.3075      2.00000
     63     -17.2660      2.00000
     64     -17.2499      2.00000
     65     -17.2440      2.00000
     66     -17.2241      2.00000
     67     -17.2112      2.00000
     68     -17.1992      2.00000
     69     -17.1910      2.00000
     70     -17.1787      2.00000
     71     -17.1708      2.00000
     72     -17.1341      2.00000
     73     -17.1183      2.00000
     74     -17.0993      2.00000
     75     -17.0884      2.00000
     76     -17.0738      2.00000
     77     -17.0669      2.00000
     78     -17.0560      2.00000
     79     -17.0502      2.00000
     80     -17.0431      2.00000
     81     -17.0333      2.00000
     82     -17.0176      2.00000
     83     -17.0067      2.00000
     84     -17.0000      2.00000
     85     -16.9871      2.00000
     86     -16.9781      2.00000
     87     -16.9719      2.00000
     88     -16.9657      2.00000
     89     -16.9512      2.00000
     90     -16.9439      2.00000
     91     -16.9355      2.00000
     92     -16.9237      2.00000
     93     -16.8952      2.00000
     94     -16.8842      2.00000
     95     -16.8769      2.00000
     96     -16.8732      2.00000
     97     -16.8615      2.00000
     98     -16.8522      2.00000
     99     -16.8429      2.00000
    100     -16.8323      2.00000
    101     -16.8233      2.00000
    102     -16.8156      2.00000
    103     -16.7997      2.00000
    104     -16.7977      2.00000
    105     -16.7846      2.00000
    106     -16.7836      2.00000
    107     -16.7735      2.00000
    108     -16.7592      2.00000
    109     -16.7580      2.00000
    110     -16.7465      2.00000
    111     -16.7413      2.00000
    112     -16.7302      2.00000
    113     -16.7104      2.00000
    114     -16.7017      2.00000
    115     -16.6984      2.00000
    116     -16.6953      2.00000
    117     -16.6822      2.00000
    118     -16.6640      2.00000
    119     -16.6565      2.00000
    120     -16.6361      2.00000
    121     -16.6259      2.00000
    122     -16.6191      2.00000
    123     -16.6008      2.00000
    124     -16.5910      2.00000
    125     -16.5816      2.00000
    126     -16.5752      2.00000
    127     -16.5705      2.00000
    128     -16.5564      2.00000
    129     -16.5497      2.00000
    130     -16.5434      2.00000
    131     -16.5311      2.00000
    132     -16.4934      2.00000
    133     -16.4715      2.00000
    134     -16.4447      2.00000
    135     -16.4344      2.00000
    136     -16.4047      2.00000
    137     -16.3964      2.00000
    138     -16.3704      2.00000
    139     -16.3402      2.00000
    140     -15.7581      2.00000
    141     -15.7087      2.00000
    142     -15.6753      2.00000
    143     -15.6435      2.00000
    144     -15.5650      2.00000
    145     -15.5133      2.00000
    146     -15.5083      2.00000
    147     -15.4722      2.00000
    148     -15.4236      2.00000
    149     -15.4104      2.00000
    150     -15.3903      2.00000
    151     -15.3840      2.00000
    152     -15.3700      2.00000
    153     -15.3496      2.00000
    154     -15.3287      2.00000
    155     -15.3190      2.00000
    156     -15.2913      2.00000
    157     -15.2748      2.00000
    158     -15.2449      2.00000
    159     -15.2318      2.00000
    160     -15.2195      2.00000
    161     -15.1981      2.00000
    162     -15.1941      2.00000
    163     -15.1816      2.00000
    164     -15.1791      2.00000
    165     -15.1745      2.00000
    166     -15.1637      2.00000
    167     -15.1543      2.00000
    168     -15.1370      2.00000
    169     -15.1116      2.00000
    170     -15.0992      2.00000
    171     -15.0834      2.00000
    172     -15.0686      2.00000
    173     -15.0519      2.00000
    174     -15.0432      2.00000
    175     -15.0280      2.00000
    176     -15.0060      2.00000
    177     -14.9979      2.00000
    178     -14.9884      2.00000
    179     -14.9739      2.00000
    180     -14.9563      2.00000
    181     -14.9345      2.00000
    182     -14.9230      2.00000
    183     -14.9099      2.00000
    184     -14.8972      2.00000
    185     -14.8909      2.00000
    186     -14.8659      2.00000
    187     -14.8547      2.00000
    188     -14.8410      2.00000
    189     -14.8301      2.00000
    190     -14.7905      2.00000
    191     -14.7831      2.00000
    192     -14.7678      2.00000
    193     -14.7605      2.00000
    194     -14.7301      2.00000
    195     -14.7147      2.00000
    196     -14.5604      2.00000
    197     -14.5272      2.00000
    198     -14.4577      2.00000
    199      -6.7697      2.00000
    200      -5.4212      2.00000
    201      -5.3108      2.00000
    202      -5.2816      2.00000
    203      -5.1005      2.00000
    204      -5.0675      2.00000
    205      -5.0026      2.00000
    206      -4.9611      2.00000
    207      -4.9547      2.00000
    208      -4.9358      2.00000
    209      -4.8830      2.00000
    210      -4.8009      2.00000
    211      -4.7912      2.00000
    212      -4.7477      2.00000
    213      -4.6987      2.00000
    214      -4.6752      2.00000
    215      -4.6649      2.00000
    216      -4.6054      2.00000
    217      -4.5363      2.00000
    218      -3.7083      2.00000
    219      -3.5045      2.00000
    220      -3.3885      2.00000
    221      -3.2724      2.00000
    222      -3.2432      2.00000
    223      -3.1517      2.00000
    224      -3.1331      2.00000
    225      -3.0918      2.00000
    226      -3.0731      2.00000
    227      -3.0425      2.00000
    228      -3.0129      2.00000
    229      -2.9883      2.00000
    230      -2.9778      2.00000
    231      -2.9676      2.00000
    232      -2.9589      2.00000
    233      -2.9127      2.00000
    234      -2.8938      2.00000
    235      -2.8748      2.00000
    236      -2.8127      2.00000
    237      -2.7994      2.00000
    238      -2.7886      2.00000
    239      -2.7586      2.00000
    240      -2.7383      2.00000
    241      -2.7298      2.00000
    242      -2.7223      2.00000
    243      -2.7151      2.00000
    244      -2.7020      2.00000
    245      -2.6958      2.00000
    246      -2.6830      2.00000
    247      -2.6592      2.00000
    248      -2.6477      2.00000
    249      -2.6194      2.00000
    250      -2.5998      2.00000
    251      -2.5919      2.00000
    252      -2.5604      2.00000
    253      -2.5510      2.00000
    254      -2.5442      2.00000
    255      -2.5141      2.00000
    256      -2.4970      2.00000
    257      -2.4759      2.00000
    258      -2.4461      2.00000
    259      -2.4402      2.00000
    260      -2.3939      2.00000
    261      -2.3881      2.00000
    262      -2.3753      2.00000
    263      -2.3385      2.00000
    264      -2.3318      2.00000
    265      -2.2965      2.00000
    266      -2.2727      2.00000
    267      -2.2318      2.00000
    268      -2.2127      2.00000
    269      -2.2041      2.00000
    270      -2.1790      2.00000
    271      -2.1716      2.00000
    272      -2.1399      2.00000
    273      -2.1209      2.00000
    274      -2.0875      2.00000
    275      -2.0391      2.00000
    276      -1.9596      2.00000
    277      -1.6497      2.00000
    278      -1.6441      2.00000
    279      -1.2030      2.00000
    280      -1.1537      2.00000
    281      -1.0929      2.00000
    282      -1.0753      2.00000
    283      -0.9979      2.00000
    284      -0.9641      2.00000
    285      -0.9379      2.00000
    286      -0.8947      2.00000
    287      -0.8531      2.00000
    288      -0.8299      2.00000
    289      -0.7957      2.00000
    290      -0.7819      2.00000
    291      -0.7520      2.00000
    292      -0.7279      2.00000
    293      -0.7270      2.00000
    294      -0.7184      2.00000
    295      -0.6854      2.00000
    296      -0.6669      2.00000
    297      -0.6533      2.00000
    298      -0.6454      2.00000
    299      -0.6296      2.00000
    300      -0.6161      2.00000
    301      -0.5899      2.00000
    302      -0.5639      2.00000
    303      -0.5437      2.00000
    304      -0.5363      2.00000
    305      -0.5339      2.00000
    306      -0.4924      2.00000
    307      -0.4777      2.00000
    308      -0.4581      2.00000
    309      -0.4479      2.00000
    310      -0.4248      2.00000
    311      -0.3919      2.00000
    312      -0.3891      2.00000
    313      -0.3750      2.00000
    314      -0.3585      2.00000
    315      -0.3391      2.00000
    316      -0.3210      2.00000
    317      -0.3096      2.00000
    318      -0.2962      2.00000
    319      -0.2865      2.00000
    320      -0.2697      2.00000
    321      -0.2636      2.00000
    322      -0.2404      2.00000
    323      -0.2323      2.00000
    324      -0.2251      2.00000
    325      -0.2083      2.00000
    326      -0.2032      2.00000
    327      -0.1727      2.00000
    328      -0.1564      2.00000
    329      -0.1462      2.00000
    330      -0.1347      2.00000
    331      -0.1140      2.00000
    332      -0.1015      2.00000
    333      -0.0754      2.00000
    334      -0.0641      2.00000
    335      -0.0324      2.00000
    336      -0.0108      2.00000
    337      -0.0031      2.00000
    338       0.0136      2.00000
    339       0.0336      2.00000
    340       0.0485      2.00000
    341       0.0663      2.00000
    342       0.0735      2.00000
    343       0.0832      2.00000
    344       0.1378      2.00000
    345       0.1608      2.00000
    346       0.1664      2.00000
    347       0.1959      2.00000
    348       0.2137      2.00000
    349       0.2283      2.00000
    350       0.2505      2.00000
    351       0.2554      2.00000
    352       0.2809      2.00000
    353       0.3083      2.00000
    354       0.3345      2.00000
    355       0.3403      2.00000
    356       0.3864      2.00000
    357       0.4058      2.00000
    358       0.4287      2.00000
    359       0.4512      2.00000
    360       0.4813      2.00000
    361       0.4887      2.00000
    362       0.5181      2.00000
    363       0.5511      2.00000
    364       0.5635      2.00000
    365       0.6458      2.00000
    366       0.6808      2.00000
    367       0.6958      2.00000
    368       0.7182      2.00000
    369       0.7253      2.00000
    370       0.7859      2.00000
    371       0.8694      2.00000
    372       0.9037      2.00000
    373       0.9339      2.00000
    374       0.9512      2.00000
    375       0.9950      2.00000
    376       1.0165      2.00000
    377       1.0515      2.00000
    378       1.0708      2.00000
    379       1.0881      2.00000
    380       1.1008      2.00000
    381       1.1114      2.00000
    382       1.1341      2.00000
    383       1.1646      2.00000
    384       1.1733      2.00000
    385       1.1874      2.00000
    386       1.2076      2.00000
    387       1.2360      2.00000
    388       1.2429      2.00000
    389       1.2532      2.00000
    390       1.2571      2.00000
    391       1.2736      2.00000
    392       1.2914      2.00000
    393       1.3071      2.00000
    394       1.3319      2.00000
    395       1.3444      2.00000
    396       1.3467      2.00000
    397       1.3687      2.00000
    398       1.3826      2.00000
    399       1.4051      2.00000
    400       1.4177      2.00000
    401       1.4256      2.00000
    402       1.4383      2.00000
    403       1.4442      2.00000
    404       1.4588      2.00000
    405       1.4675      2.00000
    406       1.4850      2.00000
    407       1.4946      2.00000
    408       1.5018      2.00000
    409       1.5176      2.00000
    410       1.5267      2.00000
    411       1.5559      2.00000
    412       1.5782      2.00000
    413       1.5896      2.00000
    414       1.6119      2.00000
    415       1.6168      2.00000
    416       1.6214      2.00000
    417       1.6392      2.00000
    418       1.6691      2.00000
    419       1.6880      2.00000
    420       1.7087      2.00000
    421       1.7227      2.00000
    422       1.7427      2.00000
    423       1.7576      2.00000
    424       1.7853      2.00000
    425       1.8026      2.00000
    426       1.8142      2.00000
    427       1.8337      2.00000
    428       1.8793      2.00000
    429       1.9312      2.00000
    430       1.9642      2.00000
    431       1.9936      2.00000
    432       2.0428      2.00000
    433       7.2561      0.00000
    434       7.8734      0.00000
    435       8.0066      0.00000
    436       8.0854      0.00000
    437       8.1177      0.00000
    438       8.1286      0.00000
    439       8.2792      0.00000
    440       8.3286      0.00000
    441       8.3750      0.00000
    442       8.4540      0.00000
    443       8.4625      0.00000
    444       8.5038      0.00000
    445       8.5142      0.00000
    446       8.5706      0.00000
    447       8.6202      0.00000
    448       8.6278      0.00000
    449       8.6627      0.00000
    450       8.6895      0.00000
    451       8.7413      0.00000
    452       8.7475      0.00000
    453       8.7591      0.00000
    454       8.7903      0.00000
    455       8.8189      0.00000
    456       8.8391      0.00000
    457       8.8758      0.00000
    458       8.8885      0.00000
    459       8.9112      0.00000
    460       8.9273      0.00000
    461       8.9347      0.00000
    462       8.9614      0.00000
    463       8.9687      0.00000
    464       9.0169      0.00000
    465       9.0221      0.00000
    466       9.0340      0.00000
    467       9.0596      0.00000
    468       9.0902      0.00000
    469       9.0987      0.00000
    470       9.1258      0.00000
    471       9.1398      0.00000
    472       9.1488      0.00000
    473       9.1624      0.00000
    474       9.1789      0.00000
    475       9.1940      0.00000
    476       9.2098      0.00000
    477       9.2251      0.00000
    478       9.2355      0.00000
    479       9.2654      0.00000
    480       9.2767      0.00000
    481       9.2991      0.00000
    482       9.3125      0.00000
    483       9.3266      0.00000
    484       9.3392      0.00000
    485       9.3518      0.00000
    486       9.3609      0.00000
    487       9.3720      0.00000
    488       9.3801      0.00000
    489       9.4028      0.00000
    490       9.4214      0.00000
    491       9.4357      0.00000
    492       9.4419      0.00000
    493       9.4606      0.00000
    494       9.4868      0.00000
    495       9.5071      0.00000
    496       9.5216      0.00000
    497       9.5296      0.00000
    498       9.5402      0.00000
    499       9.5465      0.00000
    500       9.5578      0.00000
    501       9.5766      0.00000
    502       9.5906      0.00000
    503       9.5993      0.00000
    504       9.6085      0.00000
    505       9.6239      0.00000
    506       9.6367      0.00000
    507       9.6508      0.00000
    508       9.6595      0.00000
    509       9.6768      0.00000
    510       9.6881      0.00000
    511       9.6940      0.00000
    512       9.7178      0.00000
    513       9.7272      0.00000
    514       9.7448      0.00000
    515       9.7504      0.00000
    516       9.7616      0.00000
    517       9.8101      0.00000
    518       9.8214      0.00000
    519       9.8350      0.00000
    520       9.8460      0.00000
    521       9.8605      0.00000
    522       9.8728      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3589      2.00000
      2     -36.2572      2.00000
      3     -36.2367      2.00000
      4     -36.1714      2.00000
      5     -36.1555      2.00000
      6     -36.1440      2.00000
      7     -36.1212      2.00000
      8     -35.9767      2.00000
      9     -35.9478      2.00000
     10     -35.9079      2.00000
     11     -35.8518      2.00000
     12     -35.8163      2.00000
     13     -35.7945      2.00000
     14     -35.7906      2.00000
     15     -35.7613      2.00000
     16     -35.7261      2.00000
     17     -35.7172      2.00000
     18     -35.7022      2.00000
     19     -35.7000      2.00000
     20     -35.6915      2.00000
     21     -35.6421      2.00000
     22     -35.5482      2.00000
     23     -35.5456      2.00000
     24     -35.5425      2.00000
     25     -35.5200      2.00000
     26     -35.5003      2.00000
     27     -35.4970      2.00000
     28     -35.4401      2.00000
     29     -35.4363      2.00000
     30     -35.4323      2.00000
     31     -19.1057      2.00000
     32     -18.6612      2.00000
     33     -18.5753      2.00000
     34     -18.4411      2.00000
     35     -18.3875      2.00000
     36     -18.3465      2.00000
     37     -18.2967      2.00000
     38     -18.2803      2.00000
     39     -18.2188      2.00000
     40     -18.2090      2.00000
     41     -18.1267      2.00000
     42     -18.0961      2.00000
     43     -18.0367      2.00000
     44     -18.0326      2.00000
     45     -18.0167      2.00000
     46     -18.0020      2.00000
     47     -17.9797      2.00000
     48     -17.9128      2.00000
     49     -17.8503      2.00000
     50     -17.6580      2.00000
     51     -17.5854      2.00000
     52     -17.5229      2.00000
     53     -17.4969      2.00000
     54     -17.4873      2.00000
     55     -17.4612      2.00000
     56     -17.4446      2.00000
     57     -17.3975      2.00000
     58     -17.3785      2.00000
     59     -17.3524      2.00000
     60     -17.3350      2.00000
     61     -17.3269      2.00000
     62     -17.3104      2.00000
     63     -17.2914      2.00000
     64     -17.2495      2.00000
     65     -17.2280      2.00000
     66     -17.2162      2.00000
     67     -17.2027      2.00000
     68     -17.2018      2.00000
     69     -17.1856      2.00000
     70     -17.1759      2.00000
     71     -17.1674      2.00000
     72     -17.1521      2.00000
     73     -17.1309      2.00000
     74     -17.1116      2.00000
     75     -17.1035      2.00000
     76     -17.0868      2.00000
     77     -17.0675      2.00000
     78     -17.0526      2.00000
     79     -17.0453      2.00000
     80     -17.0362      2.00000
     81     -17.0253      2.00000
     82     -17.0160      2.00000
     83     -17.0050      2.00000
     84     -16.9877      2.00000
     85     -16.9842      2.00000
     86     -16.9725      2.00000
     87     -16.9671      2.00000
     88     -16.9647      2.00000
     89     -16.9474      2.00000
     90     -16.9431      2.00000
     91     -16.9319      2.00000
     92     -16.9208      2.00000
     93     -16.9099      2.00000
     94     -16.9003      2.00000
     95     -16.8866      2.00000
     96     -16.8723      2.00000
     97     -16.8648      2.00000
     98     -16.8507      2.00000
     99     -16.8416      2.00000
    100     -16.8314      2.00000
    101     -16.8260      2.00000
    102     -16.8141      2.00000
    103     -16.8019      2.00000
    104     -16.7933      2.00000
    105     -16.7836      2.00000
    106     -16.7755      2.00000
    107     -16.7718      2.00000
    108     -16.7661      2.00000
    109     -16.7479      2.00000
    110     -16.7432      2.00000
    111     -16.7334      2.00000
    112     -16.7309      2.00000
    113     -16.7125      2.00000
    114     -16.7045      2.00000
    115     -16.7012      2.00000
    116     -16.6891      2.00000
    117     -16.6760      2.00000
    118     -16.6731      2.00000
    119     -16.6579      2.00000
    120     -16.6416      2.00000
    121     -16.6239      2.00000
    122     -16.6200      2.00000
    123     -16.6019      2.00000
    124     -16.5909      2.00000
    125     -16.5874      2.00000
    126     -16.5771      2.00000
    127     -16.5694      2.00000
    128     -16.5565      2.00000
    129     -16.5466      2.00000
    130     -16.5453      2.00000
    131     -16.5326      2.00000
    132     -16.4915      2.00000
    133     -16.4710      2.00000
    134     -16.4412      2.00000
    135     -16.4342      2.00000
    136     -16.4040      2.00000
    137     -16.3989      2.00000
    138     -16.3695      2.00000
    139     -16.3406      2.00000
    140     -15.7746      2.00000
    141     -15.7018      2.00000
    142     -15.6749      2.00000
    143     -15.6257      2.00000
    144     -15.5691      2.00000
    145     -15.5067      2.00000
    146     -15.5008      2.00000
    147     -15.4679      2.00000
    148     -15.4487      2.00000
    149     -15.4107      2.00000
    150     -15.3946      2.00000
    151     -15.3890      2.00000
    152     -15.3496      2.00000
    153     -15.3382      2.00000
    154     -15.3286      2.00000
    155     -15.3182      2.00000
    156     -15.3007      2.00000
    157     -15.2786      2.00000
    158     -15.2433      2.00000
    159     -15.2264      2.00000
    160     -15.2134      2.00000
    161     -15.2111      2.00000
    162     -15.1963      2.00000
    163     -15.1901      2.00000
    164     -15.1733      2.00000
    165     -15.1719      2.00000
    166     -15.1666      2.00000
    167     -15.1570      2.00000
    168     -15.1325      2.00000
    169     -15.1062      2.00000
    170     -15.0952      2.00000
    171     -15.0840      2.00000
    172     -15.0740      2.00000
    173     -15.0481      2.00000
    174     -15.0449      2.00000
    175     -15.0328      2.00000
    176     -15.0079      2.00000
    177     -14.9980      2.00000
    178     -14.9860      2.00000
    179     -14.9777      2.00000
    180     -14.9559      2.00000
    181     -14.9358      2.00000
    182     -14.9205      2.00000
    183     -14.9117      2.00000
    184     -14.8930      2.00000
    185     -14.8875      2.00000
    186     -14.8666      2.00000
    187     -14.8560      2.00000
    188     -14.8427      2.00000
    189     -14.8259      2.00000
    190     -14.7950      2.00000
    191     -14.7893      2.00000
    192     -14.7683      2.00000
    193     -14.7590      2.00000
    194     -14.7298      2.00000
    195     -14.7160      2.00000
    196     -14.5600      2.00000
    197     -14.5269      2.00000
    198     -14.4581      2.00000
    199      -6.7690      2.00000
    200      -5.4278      2.00000
    201      -5.3445      2.00000
    202      -5.2306      2.00000
    203      -5.0964      2.00000
    204      -5.0725      2.00000
    205      -4.9930      2.00000
    206      -4.9696      2.00000
    207      -4.9646      2.00000
    208      -4.9336      2.00000
    209      -4.8808      2.00000
    210      -4.7992      2.00000
    211      -4.7895      2.00000
    212      -4.7523      2.00000
    213      -4.7062      2.00000
    214      -4.6761      2.00000
    215      -4.6599      2.00000
    216      -4.6011      2.00000
    217      -4.5365      2.00000
    218      -3.6926      2.00000
    219      -3.4883      2.00000
    220      -3.3848      2.00000
    221      -3.2584      2.00000
    222      -3.2414      2.00000
    223      -3.1380      2.00000
    224      -3.1154      2.00000
    225      -3.0895      2.00000
    226      -3.0743      2.00000
    227      -3.0527      2.00000
    228      -3.0153      2.00000
    229      -2.9946      2.00000
    230      -2.9775      2.00000
    231      -2.9603      2.00000
    232      -2.9478      2.00000
    233      -2.9216      2.00000
    234      -2.8977      2.00000
    235      -2.8706      2.00000
    236      -2.8445      2.00000
    237      -2.8058      2.00000
    238      -2.7883      2.00000
    239      -2.7674      2.00000
    240      -2.7438      2.00000
    241      -2.7418      2.00000
    242      -2.7376      2.00000
    243      -2.7215      2.00000
    244      -2.7056      2.00000
    245      -2.6899      2.00000
    246      -2.6666      2.00000
    247      -2.6604      2.00000
    248      -2.6308      2.00000
    249      -2.6240      2.00000
    250      -2.5957      2.00000
    251      -2.5857      2.00000
    252      -2.5637      2.00000
    253      -2.5585      2.00000
    254      -2.5528      2.00000
    255      -2.5117      2.00000
    256      -2.4971      2.00000
    257      -2.4747      2.00000
    258      -2.4416      2.00000
    259      -2.4132      2.00000
    260      -2.4083      2.00000
    261      -2.3955      2.00000
    262      -2.3808      2.00000
    263      -2.3445      2.00000
    264      -2.3332      2.00000
    265      -2.3001      2.00000
    266      -2.2764      2.00000
    267      -2.2610      2.00000
    268      -2.2247      2.00000
    269      -2.2057      2.00000
    270      -2.1850      2.00000
    271      -2.1767      2.00000
    272      -2.1447      2.00000
    273      -2.1191      2.00000
    274      -2.0825      2.00000
    275      -2.0277      2.00000
    276      -1.9617      2.00000
    277      -1.6905      2.00000
    278      -1.6457      2.00000
    279      -1.2180      2.00000
    280      -1.1332      2.00000
    281      -1.0599      2.00000
    282      -1.0446      2.00000
    283      -1.0085      2.00000
    284      -0.9699      2.00000
    285      -0.9524      2.00000
    286      -0.8693      2.00000
    287      -0.8638      2.00000
    288      -0.8101      2.00000
    289      -0.8046      2.00000
    290      -0.7819      2.00000
    291      -0.7638      2.00000
    292      -0.7461      2.00000
    293      -0.7187      2.00000
    294      -0.7040      2.00000
    295      -0.6985      2.00000
    296      -0.6810      2.00000
    297      -0.6685      2.00000
    298      -0.6387      2.00000
    299      -0.6268      2.00000
    300      -0.6193      2.00000
    301      -0.6094      2.00000
    302      -0.5574      2.00000
    303      -0.5468      2.00000
    304      -0.5372      2.00000
    305      -0.5231      2.00000
    306      -0.4918      2.00000
    307      -0.4634      2.00000
    308      -0.4509      2.00000
    309      -0.4359      2.00000
    310      -0.4267      2.00000
    311      -0.3844      2.00000
    312      -0.3754      2.00000
    313      -0.3683      2.00000
    314      -0.3493      2.00000
    315      -0.3416      2.00000
    316      -0.3145      2.00000
    317      -0.3082      2.00000
    318      -0.2991      2.00000
    319      -0.2866      2.00000
    320      -0.2786      2.00000
    321      -0.2667      2.00000
    322      -0.2355      2.00000
    323      -0.2275      2.00000
    324      -0.2170      2.00000
    325      -0.2085      2.00000
    326      -0.1997      2.00000
    327      -0.1794      2.00000
    328      -0.1634      2.00000
    329      -0.1400      2.00000
    330      -0.1286      2.00000
    331      -0.1188      2.00000
    332      -0.1171      2.00000
    333      -0.0874      2.00000
    334      -0.0657      2.00000
    335      -0.0456      2.00000
    336      -0.0096      2.00000
    337       0.0053      2.00000
    338       0.0158      2.00000
    339       0.0445      2.00000
    340       0.0491      2.00000
    341       0.0704      2.00000
    342       0.0868      2.00000
    343       0.0964      2.00000
    344       0.1273      2.00000
    345       0.1539      2.00000
    346       0.1765      2.00000
    347       0.2010      2.00000
    348       0.2159      2.00000
    349       0.2213      2.00000
    350       0.2459      2.00000
    351       0.2551      2.00000
    352       0.2814      2.00000
    353       0.3055      2.00000
    354       0.3366      2.00000
    355       0.3493      2.00000
    356       0.3831      2.00000
    357       0.4096      2.00000
    358       0.4201      2.00000
    359       0.4502      2.00000
    360       0.4778      2.00000
    361       0.4952      2.00000
    362       0.5262      2.00000
    363       0.5499      2.00000
    364       0.5581      2.00000
    365       0.6473      2.00000
    366       0.6769      2.00000
    367       0.6879      2.00000
    368       0.7076      2.00000
    369       0.7228      2.00000
    370       0.8546      2.00000
    371       0.8700      2.00000
    372       0.8962      2.00000
    373       0.9331      2.00000
    374       0.9719      2.00000
    375       0.9850      2.00000
    376       1.0060      2.00000
    377       1.0419      2.00000
    378       1.0571      2.00000
    379       1.0703      2.00000
    380       1.0935      2.00000
    381       1.1083      2.00000
    382       1.1125      2.00000
    383       1.1668      2.00000
    384       1.1723      2.00000
    385       1.2056      2.00000
    386       1.2213      2.00000
    387       1.2260      2.00000
    388       1.2440      2.00000
    389       1.2479      2.00000
    390       1.2619      2.00000
    391       1.2740      2.00000
    392       1.2835      2.00000
    393       1.3048      2.00000
    394       1.3360      2.00000
    395       1.3400      2.00000
    396       1.3498      2.00000
    397       1.3715      2.00000
    398       1.3912      2.00000
    399       1.4036      2.00000
    400       1.4103      2.00000
    401       1.4182      2.00000
    402       1.4294      2.00000
    403       1.4363      2.00000
    404       1.4611      2.00000
    405       1.4751      2.00000
    406       1.4812      2.00000
    407       1.5046      2.00000
    408       1.5083      2.00000
    409       1.5243      2.00000
    410       1.5418      2.00000
    411       1.5563      2.00000
    412       1.5712      2.00000
    413       1.5995      2.00000
    414       1.6063      2.00000
    415       1.6151      2.00000
    416       1.6200      2.00000
    417       1.6489      2.00000
    418       1.6575      2.00000
    419       1.6916      2.00000
    420       1.7059      2.00000
    421       1.7160      2.00000
    422       1.7357      2.00000
    423       1.7643      2.00000
    424       1.7806      2.00000
    425       1.8010      2.00000
    426       1.8136      2.00000
    427       1.8372      2.00000
    428       1.8775      2.00000
    429       1.9333      2.00000
    430       1.9660      2.00000
    431       1.9924      2.00000
    432       2.0423      2.00000
    433       7.1942      0.00000
    434       7.9480      0.00000
    435       7.9707      0.00000
    436       8.0735      0.00000
    437       8.0943      0.00000
    438       8.1405      0.00000
    439       8.2850      0.00000
    440       8.3182      0.00000
    441       8.3902      0.00000
    442       8.4676      0.00000
    443       8.4899      0.00000
    444       8.5151      0.00000
    445       8.5551      0.00000
    446       8.5854      0.00000
    447       8.6009      0.00000
    448       8.6172      0.00000
    449       8.6567      0.00000
    450       8.6785      0.00000
    451       8.6905      0.00000
    452       8.7225      0.00000
    453       8.7463      0.00000
    454       8.8021      0.00000
    455       8.8213      0.00000
    456       8.8378      0.00000
    457       8.8590      0.00000
    458       8.8788      0.00000
    459       8.8977      0.00000
    460       8.9400      0.00000
    461       8.9634      0.00000
    462       8.9777      0.00000
    463       9.0028      0.00000
    464       9.0098      0.00000
    465       9.0199      0.00000
    466       9.0474      0.00000
    467       9.0532      0.00000
    468       9.0915      0.00000
    469       9.1004      0.00000
    470       9.1171      0.00000
    471       9.1395      0.00000
    472       9.1601      0.00000
    473       9.1852      0.00000
    474       9.1949      0.00000
    475       9.2150      0.00000
    476       9.2217      0.00000
    477       9.2285      0.00000
    478       9.2405      0.00000
    479       9.2481      0.00000
    480       9.2702      0.00000
    481       9.2794      0.00000
    482       9.2966      0.00000
    483       9.3265      0.00000
    484       9.3412      0.00000
    485       9.3558      0.00000
    486       9.3621      0.00000
    487       9.3654      0.00000
    488       9.3897      0.00000
    489       9.3971      0.00000
    490       9.4176      0.00000
    491       9.4178      0.00000
    492       9.4313      0.00000
    493       9.4707      0.00000
    494       9.4727      0.00000
    495       9.4994      0.00000
    496       9.5166      0.00000
    497       9.5345      0.00000
    498       9.5442      0.00000
    499       9.5639      0.00000
    500       9.5706      0.00000
    501       9.5780      0.00000
    502       9.5833      0.00000
    503       9.6026      0.00000
    504       9.6148      0.00000
    505       9.6271      0.00000
    506       9.6413      0.00000
    507       9.6592      0.00000
    508       9.6727      0.00000
    509       9.6934      0.00000
    510       9.7013      0.00000
    511       9.7051      0.00000
    512       9.7138      0.00000
    513       9.7259      0.00000
    514       9.7555      0.00000
    515       9.7600      0.00000
    516       9.7872      0.00000
    517       9.8013      0.00000
    518       9.8075      0.00000
    519       9.8289      0.00000
    520       9.8427      0.00000
    521       9.8617      0.00000
    522       9.8753      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16938.67339-16773.79836-15840.78495    32.12859   -12.29188   -53.75218
  Hartree  5566.56307  5644.82601  6093.23770    15.48198     3.39137   -24.00816
  E(xc)   -4053.84204 -4053.19999 -4048.91496     0.16864    -0.24120    -0.12621
  Local   -1906.51165 -2129.40474 -3451.41532   -40.20346    -2.02171    70.80079
  n-local -2183.62419 -2183.02193 -2199.84735     1.14812     1.01722    -0.48731
  augment  1164.24669  1162.98074  1165.18444    -0.65023     0.54799     0.52960
  Kinetic 15139.14369 15116.41210 15069.60210   -12.54834     8.67689     6.72973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79433   -51.30268   -49.03486    -4.47469    -0.92131    -0.31374
  in kB     -47.71466   -50.16751   -47.94987    -4.37568    -0.90093    -0.30680
  external pressure =      -48.61 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.367E+01 0.987E+02   -.113E+03 0.592E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   -.998E-04 -.775E-04 -.139E-03
   0.984E+02 0.277E+00 0.103E+03   -.119E+03 0.723E+01 -.130E+03   0.205E+02 -.750E+01 0.264E+02   0.208E-03 0.168E-03 0.635E-04
   0.105E+03 0.587E+01 0.890E+02   -.123E+03 0.424E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.235E-03 0.922E-04 -.997E-04
   -.887E+02 0.370E+01 -.958E+02   0.105E+03 -.151E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.216E-03 -.988E-04 -.157E-03
   -.110E+03 0.151E+01 -.105E+03   0.128E+03 -.107E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.697E-04 -.107E-03 0.636E-04
   -.891E+02 -.170E+01 -.102E+03   0.106E+03 -.882E+01 0.130E+03   -.168E+02 0.105E+02 -.275E+02   0.145E-03 -.126E-03 -.218E-03
   -.501E+02 0.789E+02 0.986E+02   0.510E+02 -.988E+02 -.125E+03   -.855E+00 0.199E+02 0.266E+02   0.603E-04 0.253E-04 -.172E-03
   -.573E+02 0.783E+02 0.103E+03   0.615E+02 -.990E+02 -.130E+03   -.421E+01 0.208E+02 0.269E+02   -.402E-04 0.683E-04 0.126E-03
   -.596E+02 0.896E+02 0.847E+02   0.599E+02 -.110E+03 -.110E+03   -.283E+00 0.203E+02 0.250E+02   -.479E-03 0.367E-03 -.253E-03
   0.412E+02 -.728E+02 -.939E+02   -.397E+02 0.924E+02 0.120E+03   -.145E+01 -.196E+02 -.264E+02   -.487E-03 0.101E-04 -.212E-03
   0.666E+02 -.858E+02 -.104E+03   -.691E+02 0.106E+03 0.132E+03   0.244E+01 -.207E+02 -.275E+02   0.713E-04 -.135E-03 0.106E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.581E+00 -.197E+02 -.274E+02   -.130E-03 0.613E-04 -.258E-03
   -.419E+02 -.821E+02 0.995E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.998E+01 0.269E+02   -.567E-04 -.709E-04 -.195E-03
   -.378E+02 -.829E+02 0.100E+03   0.548E+02 0.924E+02 -.128E+03   -.171E+02 -.947E+01 0.276E+02   0.282E-04 -.614E-03 -.404E-04
   -.442E+02 -.908E+02 0.101E+03   0.613E+02 0.999E+02 -.127E+03   -.171E+02 -.921E+01 0.260E+02   -.246E-03 -.105E-02 -.262E-03
   0.392E+02 0.702E+02 -.106E+03   -.561E+02 -.778E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.159E-03 -.320E-03 0.103E-03
   0.527E+02 0.729E+02 -.999E+02   -.703E+02 -.813E+02 0.128E+03   0.177E+02 0.844E+01 -.279E+02   0.146E-03 0.522E-03 0.947E-04
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.894E+01 -.278E+02   -.704E-04 0.179E-03 -.127E-03
   -.912E+02 -.492E+01 0.100E+03   0.109E+03 -.423E+01 -.128E+03   -.173E+02 0.914E+01 0.273E+02   -.218E-03 -.190E-03 -.616E-03
   -.980E+02 -.141E+01 0.101E+03   0.114E+03 -.840E+01 -.130E+03   -.163E+02 0.982E+01 0.287E+02   0.260E-03 0.142E-03 0.138E-02
   -.923E+02 -.115E+01 0.101E+03   0.109E+03 -.848E+01 -.127E+03   -.170E+02 0.963E+01 0.264E+02   -.662E-04 -.149E-03 -.583E-03
   0.853E+02 0.280E-01 -.103E+03   -.101E+03 0.106E+02 0.131E+03   0.161E+02 -.106E+02 -.273E+02   -.231E-04 -.121E-03 -.346E-03
   0.865E+02 -.346E+01 -.880E+02   -.101E+03 0.146E+02 0.115E+03   0.146E+02 -.111E+02 -.274E+02   -.630E-04 -.293E-03 0.131E-02
   0.849E+02 0.504E+01 -.104E+03   -.101E+03 0.501E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.124E-03 -.211E-03 -.535E-03
   0.521E+02 -.787E+02 0.100E+03   -.524E+02 0.988E+02 -.127E+03   0.252E+00 -.201E+02 0.272E+02   0.301E-04 -.677E-04 -.476E-03
   0.587E+02 -.778E+02 0.102E+03   -.583E+02 0.973E+02 -.130E+03   -.383E+00 -.195E+02 0.283E+02   -.146E-03 0.223E-03 0.115E-02
   0.500E+02 -.789E+02 0.101E+03   -.500E+02 0.985E+02 -.128E+03   -.128E-01 -.196E+02 0.266E+02   -.659E-05 -.243E-04 -.550E-03
   -.443E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   -.111E-03 -.472E-04 -.320E-03
   -.451E+02 0.803E+02 -.828E+02   0.417E+02 -.995E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   0.991E-04 -.161E-03 0.122E-02
   -.484E+02 0.756E+02 -.102E+03   0.477E+02 -.955E+02 0.131E+03   0.741E+00 0.198E+02 -.282E+02   -.812E-04 0.105E-03 -.471E-03
   0.417E+02 0.838E+02 0.101E+03   -.585E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.974E-04 -.138E-03 -.524E-03
   0.505E+02 0.691E+02 0.104E+03   -.668E+02 -.804E+02 -.129E+03   0.163E+02 0.112E+02 0.256E+02   -.279E-03 -.290E-02 0.180E-02
   0.456E+02 0.810E+02 0.974E+02   -.628E+02 -.911E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.291E-04 -.647E-04 -.509E-03
   -.442E+02 -.758E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.912E+01 -.270E+02   -.695E-05 0.130E-03 -.398E-03
   -.499E+02 -.718E+02 -.993E+02   0.678E+02 0.808E+02 0.125E+03   -.179E+02 -.899E+01 -.253E+02   0.466E-04 -.928E-03 0.988E-03
   -.415E+02 -.817E+02 -.101E+03   0.591E+02 0.920E+02 0.128E+03   -.176E+02 -.103E+02 -.279E+02   -.116E-03 0.456E-03 -.806E-03
   -.653E+02 -.238E+02 -.320E+01   0.911E+02 0.429E+02 0.354E+01   -.258E+02 -.191E+02 -.340E+00   -.440E-04 0.775E-04 -.228E-03
   -.749E+02 -.248E+02 -.485E+01   0.101E+03 0.441E+02 0.613E+01   -.259E+02 -.194E+02 -.128E+01   0.141E-03 -.266E-03 0.110E-02
   -.657E+02 -.246E+02 -.136E+01   0.917E+02 0.435E+02 0.179E+01   -.260E+02 -.188E+02 -.429E+00   -.262E-03 0.132E-03 -.472E-03
   0.625E+02 0.250E+02 0.271E+01   -.884E+02 -.439E+02 -.307E+01   0.259E+02 0.189E+02 0.361E+00   -.111E-03 0.400E-04 -.505E-03
   0.755E+02 0.222E+02 0.398E+01   -.995E+02 -.433E+02 -.450E+01   0.241E+02 0.211E+02 0.519E+00   0.353E-03 -.410E-03 0.827E-03
   0.639E+02 0.231E+02 0.328E+00   -.896E+02 -.422E+02 -.273E+00   0.257E+02 0.191E+02 -.556E-01   -.116E-03 0.117E-03 -.482E-03
   0.523E+02 -.411E+02 -.322E+01   -.818E+02 0.538E+02 0.335E+01   0.295E+02 -.127E+02 -.126E+00   -.484E-04 -.954E-04 -.309E-03
   0.536E+02 -.331E+02 -.311E+01   -.830E+02 0.466E+02 0.291E+01   0.294E+02 -.135E+02 0.206E+00   -.289E-03 -.192E-03 0.862E-03
   0.512E+02 -.473E+02 0.173E+01   -.804E+02 0.604E+02 -.123E+01   0.293E+02 -.131E+02 -.510E+00   -.875E-05 -.510E-03 -.708E-03
   -.520E+02 0.474E+02 0.201E+01   0.812E+02 -.602E+02 -.255E+01   -.291E+02 0.127E+02 0.535E+00   -.465E-04 -.209E-03 -.506E-03
   -.594E+02 0.163E+02 0.614E+01   0.902E+02 -.266E+02 -.661E+01   -.308E+02 0.103E+02 0.478E+00   -.522E-03 -.126E-02 0.114E-02
   -.524E+02 0.428E+02 0.422E+00   0.819E+02 -.555E+02 -.522E+00   -.295E+02 0.127E+02 0.104E+00   -.488E-04 -.111E-04 -.357E-03
   0.111E+02 0.663E+02 0.169E+01   -.732E+01 -.982E+02 -.195E+01   -.375E+01 0.318E+02 0.258E+00   -.527E-04 -.896E-04 -.267E-03
   0.299E+01 0.682E+02 0.688E+01   0.185E+01 -.999E+02 -.725E+01   -.482E+01 0.317E+02 0.357E+00   0.605E-03 0.824E-04 0.536E-03
   0.997E+01 0.701E+02 0.357E+01   -.630E+01 -.102E+03 -.367E+01   -.366E+01 0.319E+02 0.991E-01   0.201E-03 0.368E-04 -.590E-03
   -.862E+01 -.705E+02 -.824E+01   0.512E+01 0.103E+03 0.904E+01   0.349E+01 -.321E+02 -.803E+00   -.380E-04 -.302E-04 -.505E-03
   0.748E+01 -.615E+02 -.136E+01   -.142E+02 0.930E+02 0.141E+01   0.674E+01 -.315E+02 -.457E-01   0.426E-03 0.176E-03 0.974E-03
   -.106E+02 -.662E+02 -.352E+01   0.677E+01 0.980E+02 0.400E+01   0.378E+01 -.318E+02 -.466E+00   -.161E-04 -.916E-05 -.352E-03
   -.859E+02 0.129E+02 0.286E+01   0.114E+03 0.186E+01 -.380E+01   -.285E+02 -.148E+02 0.946E+00   -.244E-04 -.464E-04 -.162E-03
   -.823E+02 0.359E+01 0.251E+02   0.110E+03 0.121E+02 -.288E+02   -.279E+02 -.156E+02 0.377E+01   -.395E-04 -.188E-03 0.643E-03
   -.873E+02 0.153E+02 0.139E+01   0.116E+03 -.317E+00 -.193E+01   -.285E+02 -.150E+02 0.547E+00   0.995E-05 -.991E-05 -.318E-03
   0.851E+02 -.139E+02 -.218E+01   -.114E+03 -.922E+00 0.182E+01   0.286E+02 0.148E+02 0.368E+00   -.930E-04 -.129E-03 -.313E-03
   0.637E+02 0.864E+01 -.145E+02   -.899E+02 -.252E+02 0.163E+02   0.262E+02 0.166E+02 -.181E+01   0.121E-03 -.448E-03 0.598E-03
   0.853E+02 -.128E+02 0.150E+01   -.114E+03 -.204E+01 -.180E+01   0.284E+02 0.148E+02 0.306E+00   0.710E-05 -.111E-03 -.246E-03
   0.323E+02 -.805E+02 0.381E+01   -.594E+02 0.977E+02 -.486E+01   0.270E+02 -.172E+02 0.106E+01   -.509E-04 0.480E-04 -.155E-03
   0.352E+02 -.739E+02 0.996E+01   -.625E+02 0.908E+02 -.129E+02   0.273E+02 -.169E+02 0.296E+01   0.120E-03 0.587E-04 0.685E-03
   0.323E+02 -.855E+02 0.367E+01   -.595E+02 0.103E+03 -.443E+01   0.272E+02 -.175E+02 0.776E+00   -.173E-03 -.897E-05 -.116E-03
   -.339E+02 0.837E+02 -.143E+01   0.611E+02 -.101E+03 0.919E+00   -.272E+02 0.176E+02 0.518E+00   -.143E-03 0.601E-05 -.175E-03
   -.525E+02 0.549E+02 -.214E+01   0.804E+02 -.686E+02 0.323E+01   -.279E+02 0.137E+02 -.110E+01   0.299E-03 0.144E-03 0.381E-03
   -.317E+02 0.804E+02 -.112E+01   0.587E+02 -.976E+02 0.112E+01   -.270E+02 0.172E+02 0.360E-03   -.144E-04 0.536E-05 -.321E-03
   0.552E+02 0.675E+02 -.312E+01   -.566E+02 -.996E+02 0.292E+01   0.143E+01 0.321E+02 0.204E+00   0.297E-05 0.129E-04 -.116E-03
   0.681E+02 0.716E+02 -.569E+01   -.710E+02 -.104E+03 0.605E+01   0.286E+01 0.323E+02 -.350E+00   -.585E-03 -.362E-03 0.110E-02
   0.558E+02 0.648E+02 -.310E+01   -.573E+02 -.969E+02 0.381E+01   0.149E+01 0.321E+02 -.686E+00   -.244E-05 -.128E-03 -.329E-04
   -.523E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.122E+02   -.141E+01 -.319E+02 0.214E+01   -.746E-04 -.318E-04 -.438E-03
   -.431E+02 -.633E+02 0.158E+02   0.430E+02 0.947E+02 -.183E+02   0.841E-01 -.314E+02 0.244E+01   -.236E-03 -.716E-03 -.143E-03
   -.546E+02 -.684E+02 0.538E+01   0.560E+02 0.101E+03 -.627E+01   -.139E+01 -.321E+02 0.892E+00   0.346E-04 -.299E-04 -.445E-03
   -.119E+00 0.234E+00 0.294E+02   0.247E+00 0.137E+00 -.623E+02   -.129E+00 -.373E+00 0.329E+02   0.166E-04 -.712E-04 -.137E-03
   -.137E+02 -.318E+02 0.163E+02   0.219E+02 0.505E+02 -.418E+02   -.826E+01 -.187E+02 0.254E+02   0.100E-02 0.187E-02 -.236E-02
   0.203E+01 0.325E+01 0.463E+02   -.212E+01 -.309E+01 -.793E+02   0.858E-01 -.165E+00 0.329E+02   0.631E-04 0.284E-04 0.516E-03
   0.158E+00 -.968E+00 0.272E+02   0.353E+00 0.225E+01 -.599E+02   -.516E+00 -.128E+01 0.327E+02   -.304E-04 -.156E-03 0.182E-03
   0.314E+02 0.676E+02 -.684E+01   -.451E+02 -.105E+03 -.310E+01   0.137E+02 0.375E+02 0.994E+01   0.178E-02 0.383E-02 -.323E-02
   0.177E+00 0.350E+00 0.327E+02   -.217E+00 -.167E+00 -.656E+02   0.396E-01 -.182E+00 0.329E+02   0.213E-04 -.208E-04 -.257E-03
   0.106E+03 0.450E+02 0.511E+00   -.104E+03 -.459E+02 -.463E+00   -.191E+01 0.825E+00 -.439E-01   -.199E-04 -.836E-04 -.683E-03
   0.979E+02 0.336E+02 -.480E+01   -.958E+02 -.342E+02 0.438E+01   -.206E+01 0.617E+00 0.409E+00   -.280E-03 -.417E-03 0.172E-02
   0.111E+03 0.474E+02 0.153E+02   -.109E+03 -.482E+02 -.146E+02   -.183E+01 0.794E+00 -.748E+00   0.982E-04 0.223E-03 -.797E-03
   -.107E+03 -.474E+02 -.291E+01   0.105E+03 0.482E+02 0.250E+01   0.197E+01 -.779E+00 0.410E+00   0.773E-04 0.211E-04 -.599E-03
   -.108E+03 -.599E+02 -.163E+01   0.105E+03 0.590E+02 0.190E+01   0.264E+01 0.895E+00 -.286E+00   -.643E-03 -.681E-03 0.177E-02
   -.108E+03 -.474E+02 0.124E+02   0.106E+03 0.482E+02 -.119E+02   0.199E+01 -.778E+00 -.518E+00   0.310E-04 -.691E-04 -.940E-03
   -.960E+02 0.698E+02 0.206E+01   0.957E+02 -.677E+02 -.202E+01   0.334E+00 -.211E+01 -.390E-01   0.721E-04 -.187E-04 -.579E-03
   -.908E+02 0.592E+02 -.821E+01   0.906E+02 -.575E+02 0.711E+01   0.232E+00 -.176E+01 0.109E+01   -.352E-04 0.292E-03 0.911E-03
   -.973E+02 0.773E+02 0.215E+02   0.972E+02 -.753E+02 -.207E+02   0.103E+00 -.205E+01 -.755E+00   -.123E-03 -.654E-04 -.610E-03
   0.890E+02 -.735E+02 -.132E+01   -.888E+02 0.714E+02 0.106E+01   -.230E+00 0.213E+01 0.259E+00   -.166E-03 -.991E-04 -.633E-03
   0.116E+03 -.473E+02 -.937E+00   -.113E+03 0.453E+02 0.116E+01   -.284E+01 0.199E+01 -.224E+00   0.987E-04 0.284E-03 0.122E-02
   0.954E+02 -.696E+02 0.888E+01   -.951E+02 0.675E+02 -.838E+01   -.322E+00 0.211E+01 -.497E+00   -.745E-04 -.415E-04 -.834E-03
   -.109E+02 -.118E+03 0.313E+01   0.926E+01 0.117E+03 -.304E+01   0.162E+01 0.134E+01 -.938E-01   -.158E-04 0.514E-04 -.551E-03
   0.351E+01 -.107E+03 -.812E+01   -.460E+01 0.106E+03 0.732E+01   0.106E+01 0.147E+01 0.795E+00   0.449E-03 0.496E-04 0.790E-03
   -.820E+01 -.119E+03 0.250E+02   0.656E+01 0.118E+03 -.242E+02   0.164E+01 0.119E+01 -.807E+00   0.816E-04 -.620E-04 -.715E-03
   0.148E+02 0.112E+03 -.712E+01   -.131E+02 -.111E+03 0.663E+01   -.173E+01 -.129E+01 0.492E+00   0.126E-04 -.579E-04 -.556E-03
   -.375E+02 0.117E+03 -.340E+00   0.366E+02 -.113E+03 0.332E+00   0.847E+00 -.328E+01 0.714E-02   0.822E-03 0.302E-03 0.142E-02
   0.118E+02 0.118E+03 0.888E+01   -.102E+02 -.116E+03 -.839E+01   -.164E+01 -.131E+01 -.483E+00   0.131E-03 0.787E-04 -.763E-03
   0.226E+01 0.702E+01 -.645E+02   -.197E+01 -.699E+01 0.640E+02   -.297E+00 -.345E-01 0.467E+00   -.824E-04 -.146E-03 0.163E-03
   -.135E+02 0.130E+01 -.360E+02   0.132E+02 -.137E+01 0.368E+02   0.360E+00 0.472E-01 -.796E+00   0.144E-03 -.215E-03 -.358E-03
   0.189E+01 0.830E+00 -.503E+02   -.182E+01 -.818E+00 0.507E+02   -.607E-01 -.166E-01 -.375E+00   -.223E-04 -.807E-04 -.629E-03
   0.308E+01 0.153E+02 0.384E+02   -.297E+01 -.150E+02 -.391E+02   -.113E+00 -.345E+00 0.758E+00   0.436E-04 0.357E-04 -.214E-03
   0.304E+01 -.868E+01 0.661E+02   -.333E+01 0.868E+01 -.651E+02   0.278E+00 -.588E-02 -.910E+00   -.111E-03 -.147E-03 0.563E-04
   -.646E+00 -.547E+00 0.536E+02   0.654E+00 0.544E+00 -.535E+02   -.894E-02 0.413E-02 -.897E-01   -.266E-04 0.590E-04 -.587E-03
   0.477E+01 0.962E+00 -.626E+02   -.463E+01 -.970E+00 0.624E+02   -.141E+00 0.243E-02 0.214E+00   -.986E-05 -.105E-04 -.827E-03
   0.900E+01 -.198E+02 -.561E+02   -.931E+01 0.195E+02 0.554E+02   0.303E+00 0.276E+00 0.651E+00   0.223E-04 -.294E-03 0.272E-02
   0.288E+01 -.385E+00 -.402E+02   -.282E+01 0.383E+00 0.411E+02   -.519E-01 -.640E-02 -.899E+00   -.125E-03 0.659E-04 -.112E-02
   -.618E+01 0.335E+01 0.428E+02   0.613E+01 -.333E+01 -.432E+02   0.485E-01 -.213E-01 0.456E+00   -.705E-04 -.973E-05 -.797E-03
   -.150E+02 0.257E+02 0.379E+02   0.150E+02 -.255E+02 -.388E+02   0.363E-01 -.171E+00 0.936E+00   0.439E-04 -.320E-03 0.295E-02
   -.386E+01 -.143E+01 0.675E+02   0.376E+01 0.145E+01 -.668E+02   0.107E+00 -.208E-01 -.610E+00   0.777E-04 -.148E-03 -.129E-02
   0.103E+02 0.411E+02 0.398E+00   -.113E+02 -.403E+02 -.250E+00   0.101E+01 -.749E+00 -.144E+00   -.280E-04 -.292E-05 -.273E-03
   0.863E+01 0.336E+02 0.964E+01   -.976E+01 -.330E+02 -.959E+01   0.115E+01 -.597E+00 -.639E-01   -.380E-03 -.266E-05 0.996E-03
   0.850E+01 0.441E+02 -.736E+00   -.949E+01 -.433E+02 0.119E+01   0.999E+00 -.832E+00 -.448E+00   -.993E-04 -.865E-06 -.521E-03
   -.669E+01 -.432E+02 -.115E-01   0.768E+01 0.423E+02 -.118E+00   -.994E+00 0.843E+00 0.127E+00   0.561E-04 0.374E-04 -.305E-03
   -.200E+02 -.341E+02 -.328E+01   0.219E+02 0.331E+02 0.319E+01   -.180E+01 0.106E+01 0.811E-01   -.549E-03 -.171E-04 0.801E-03
   -.980E+01 -.412E+02 0.144E+01   0.108E+02 0.404E+02 -.105E+01   -.102E+01 0.777E+00 -.386E+00   -.108E-04 -.361E-04 -.493E-03
   -.410E+02 -.130E+02 0.497E+00   0.408E+02 0.117E+02 -.353E+00   0.169E+00 0.129E+01 -.138E+00   0.372E-04 0.408E-04 -.353E-03
   -.411E+02 -.130E+02 0.535E+01   0.410E+02 0.118E+02 -.573E+01   0.153E+00 0.121E+01 0.372E+00   0.332E-03 0.591E-04 0.804E-03
   -.433E+02 -.137E+02 -.101E+01   0.430E+02 0.126E+02 0.168E+01   0.318E+00 0.117E+01 -.658E+00   0.229E-03 0.118E-03 -.636E-03
   0.409E+02 0.144E+02 0.166E+01   -.406E+02 -.131E+02 -.166E+01   -.269E+00 -.126E+01 0.360E-02   0.665E-04 0.151E-03 -.334E-03
   0.492E+02 0.145E+01 0.171E+00   -.491E+02 0.696E+00 -.691E-01   -.811E-01 -.214E+01 -.117E+00   0.446E-03 -.128E-03 0.976E-03
   0.412E+02 0.123E+02 0.885E+00   -.410E+02 -.110E+02 -.559E+00   -.166E+00 -.130E+01 -.323E+00   0.562E-04 0.280E-04 -.410E-03
   0.315E+02 -.281E+02 -.127E+01   -.304E+02 0.286E+02 0.143E+01   -.114E+01 -.508E+00 -.155E+00   0.578E-04 0.581E-04 -.311E-03
   0.310E+02 -.250E+02 -.437E+01   -.304E+02 0.253E+02 0.385E+01   -.657E+00 -.287E+00 0.521E+00   0.103E-03 0.282E-03 0.571E-03
   0.321E+02 -.338E+02 0.223E+01   -.308E+02 0.342E+02 -.160E+01   -.120E+01 -.410E+00 -.629E+00   -.169E-03 0.658E-04 -.336E-03
   -.301E+02 0.281E+02 0.210E+00   0.289E+02 -.287E+02 -.321E+00   0.127E+01 0.598E+00 0.108E+00   0.472E-04 0.585E-04 -.263E-03
   -.194E+02 0.126E+02 0.933E+01   0.189E+02 -.137E+02 -.810E+01   0.578E+00 0.104E+01 -.123E+01   0.574E-04 0.480E-03 0.899E-03
   -.319E+02 0.288E+02 0.909E+00   0.307E+02 -.293E+02 -.455E+00   0.120E+01 0.476E+00 -.446E+00   -.332E-04 0.525E-04 -.530E-03
   0.119E+01 0.200E+01 -.751E+02   -.132E+01 -.229E+01 0.829E+02   0.129E+00 0.279E+00 -.784E+01   0.112E-04 -.160E-05 0.163E-04
   -.476E+01 -.151E+02 -.721E+02   0.583E+01 0.182E+02 0.794E+02   -.107E+01 -.306E+01 -.737E+01   0.102E-03 0.207E-03 -.322E-03
   -.119E+00 0.251E+00 -.754E+02   0.130E+00 -.288E+00 0.832E+02   -.119E-01 0.344E-01 -.785E+01   0.523E-05 -.391E-05 -.741E-04
   0.261E+00 0.775E+00 -.753E+02   -.298E+00 -.858E+00 0.832E+02   0.346E-01 0.804E-01 -.786E+01   0.563E-05 -.132E-04 -.963E-04
   -.983E+01 -.238E+02 0.477E+02   0.117E+02 0.289E+02 -.528E+02   -.181E+01 -.492E+01 0.513E+01   -.181E-04 -.143E-03 0.346E-03
   0.924E-01 0.891E+00 -.741E+02   -.904E-01 -.980E+00 0.820E+02   -.568E-02 0.823E-01 -.784E+01   0.805E-05 -.364E-05 -.135E-03
   0.137E+02 0.279E+02 -.614E+02   -.156E+02 -.321E+02 0.676E+02   0.196E+01 0.440E+01 -.618E+01   0.703E-05 -.343E-04 0.414E-03
 -----------------------------------------------------------------------------------------------
   -.226E+01 -.129E+02 -.125E+03   0.206E-12 0.327E-12 -.284E-13   0.225E+01 0.129E+02 0.125E+03   0.166E-02 -.447E-02 -.449E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84556      0.70600      0.42794        -0.001888     -0.000303      0.001420
      2.69840      0.61702      7.40392         0.018485      0.004309     -0.009656
      2.84599      0.68758     14.24517         0.004408     -0.003149      0.004922
      1.89718      7.54497      6.38543         0.003495     -0.005997     -0.005923
      2.04979      7.56908     13.26857         0.021413     -0.005513      0.001430
      1.89363      7.55919     20.20794         0.004148     -0.001504     -0.000113
      7.57129      2.12712      0.44136        -0.001040     -0.000246      0.002286
      7.69319      2.08686      7.41538        -0.010462      0.006099     -0.007113
      7.49687      2.12440     14.27193        -0.013368      0.007254      0.005558
     -2.66075      6.12990      6.35707        -0.012898     -0.000064      0.001118
     -2.85618      6.22550     13.24126        -0.010617      0.001805     -0.002778
     -2.71266      6.14288     20.19492        -0.004723      0.000546     -0.001115
      3.95366      5.46813      0.42219        -0.001667     -0.004612     -0.000562
      3.95208      5.39805      7.32923        -0.010767     -0.031035     -0.003617
      3.93448      5.38294     14.22161        -0.007003     -0.027352     -0.012980
      0.84143      2.93571      6.42846        -0.004004     -0.004890     -0.003405
      0.77541      2.72122     13.34034        -0.007212      0.018246      0.021467
      0.83858      2.89297     20.22220        -0.000247      0.005403      0.004352
      1.93985      7.62480      3.88951        -0.008679     -0.007447     -0.005538
      1.93028      7.55116     10.77737         0.022034      0.004397      0.003364
      1.92769      7.59258     17.70644        -0.003274     -0.003220     -0.000651
      2.93123      0.74126      2.93035         0.000232     -0.003862      0.001158
      3.00915      0.73918      9.88697         0.011806     -0.013185     -0.005109
      2.89837      0.69704     16.74717         0.006385     -0.011833      0.002823
     -2.71416      6.16373      3.85851         0.003343     -0.004124     -0.000923
     -2.72359      6.16846     10.75320        -0.019597      0.005573     -0.003017
     -2.73708      6.15110     17.69206         0.001189      0.000778     -0.001826
      7.46996      2.16980      2.94090        -0.002501     -0.001035      0.001811
      7.34847      2.20159      9.88636        -0.007271     -0.008483     -0.005149
      7.45894      2.15915     16.77022        -0.000089      0.002484      0.002883
      0.83611      2.74363      3.92562        -0.005891     -0.004123     -0.001942
      0.75146      2.48348     10.89241        -0.001173     -0.063295      0.024176
      0.82020      2.81099     17.72349        -0.002806     -0.003862      0.003912
      3.96998      5.43184      2.92438        -0.002295      0.003648     -0.000685
      3.96569      5.43853      9.83989         0.002928     -0.019534     -0.001884
      3.95417      5.43616     16.73053        -0.005261      0.016777     -0.014197
     -0.82908      4.04041      1.69426        -0.002414      0.000418      0.003920
     -0.83603      4.03798      8.69125         0.000834     -0.007892      0.007981
     -0.85417      4.02215     15.50508        -0.003049      0.007822      0.003078
      5.64128      4.26953      5.10421        -0.003052     -0.000762     -0.003126
      5.65736      4.21950     12.00483         0.007146     -0.009216     -0.002382
      5.62616      4.25486     18.94179        -0.001900      0.002824     -0.001147
      1.72285      5.54564      1.68216        -0.002617     -0.003392      0.000741
      1.72222      5.56914      8.59680        -0.002297     -0.003488      0.003280
      1.71083      5.51966     15.48765        -0.008256     -0.007728     -0.007752
      3.07052      2.74922      5.15372        -0.005791     -0.004024     -0.003514
      3.03316      2.66793     12.06383        -0.009394     -0.036242      0.010974
      3.06936      2.75598     18.94629        -0.002858     -0.001534      0.004347
     -0.84746      7.01224      1.65947        -0.000423     -0.002177     -0.000541
     -0.83548      7.00294      8.58402         0.018407     -0.002289     -0.013548
     -0.86709      6.97827     15.46835         0.008028     -0.010298     -0.004740
      5.67470      1.31237      5.17463        -0.001267     -0.007034     -0.001172
      5.65668      1.25224     12.06305         0.012000     -0.006157      0.005948
      5.64476      1.28828     18.96282         0.000619     -0.004122      0.005137
      5.04085      1.05070      1.62038        -0.001209     -0.001782      0.000645
      4.99120      1.06403      8.41982         0.009462      0.001726     -0.003016
      5.02598      1.01804     15.45039         0.002663     -0.005428      0.006102
     -0.23964      7.27905      5.11480        -0.003866     -0.005151      0.004892
     -0.15128      7.18833     12.11905         0.016376     -0.005861     -0.002893
     -0.24372      7.24940     18.92904        -0.000396     -0.003334      0.006655
      6.16299      3.85237      1.62549        -0.001841     -0.001045      0.002922
      6.16685      3.84528      8.45427        -0.003117      0.000421      0.002350
      6.13739      3.85548     15.46729        -0.005039      0.002197      0.014440
     -1.34801      4.43127      5.08325        -0.003674     -0.002559      0.008386
     -1.37412      4.53697     12.09081         0.000296      0.009892     -0.014247
     -1.36640      4.44387     18.93182        -0.001404     -0.000283      0.002581
      3.16389      3.42189      1.66001        -0.000009     -0.001297      0.005873
      3.10508      3.40965      8.62745        -0.015099     -0.013310      0.011682
      3.14412      3.38999     15.50970         0.000472     -0.004686      0.020727
      1.62627      4.86932      5.05316        -0.004478     -0.003719     -0.000895
      1.52819      4.70142     11.95643         0.003063     -0.027406     -0.041563
      1.62777      4.87836     18.90954         0.000805      0.000087     -0.001425
      0.01391      0.01444      1.90538        -0.000910     -0.001042     -0.003532
      4.71579      8.16737      8.88857         0.006363      0.018828     -0.095340
      4.76804      8.27607     15.73218        -0.000082      0.000455      0.014105
      0.01154     -0.00291      5.37500        -0.004779     -0.005535      0.003924
      9.58213      0.07429     12.07917         0.037052      0.085810     -0.004509
      0.00628      0.01074     19.16719        -0.000282      0.000446     -0.003544
      1.20502      2.08589      1.67203        -0.000133     -0.001913      0.003175
      1.12253      1.99588      8.57175         0.005322      0.000824     -0.018357
      1.19991      2.05572     15.56865         0.003949     -0.008085      0.011154
      3.58051      6.20980      5.09185        -0.003453     -0.006439      0.000817
      3.50568      6.02947     12.04496         0.009175      0.002344     -0.015839
      3.58469      6.20895     18.95367         0.001081     -0.001675      0.000141
      7.17238      0.01616      1.65946        -0.001001     -0.001221      0.001544
      7.11007      0.01666      8.52491         0.001959     -0.008035     -0.012674
      7.16626      0.00400     15.52873         0.003230      0.000816      0.005094
      2.39276      0.01607      5.08984        -0.003737     -0.003913      0.002351
      2.64554     -0.01063     12.03988         0.004706     -0.001873     -0.001974
      2.40049      0.00570     18.95996         0.000453     -0.001722      0.004495
     -3.57039      6.21432      1.64801        -0.001471     -0.001532      0.002090
     -3.50410      6.19277      8.48407        -0.037028     -0.006740     -0.005141
      5.96140      6.21534     15.50867        -0.002541      0.001178      0.000762
     -1.18684      2.06680      5.10766        -0.004578     -0.004289      0.003087
      8.01724      2.29191     12.06380        -0.042654      0.005525      0.000364
     -1.19188      2.08301     18.97029        -0.000760      0.000148      0.005553
      0.03342      5.50058      6.82666        -0.002744     -0.006817      0.000466
      0.02162      5.46278     13.82782         0.004713     -0.017447     -0.006983
      0.01849      5.51854     20.68946         0.000321     -0.004309      0.003721
      4.74059      2.85664      6.79218        -0.005396     -0.001653     -0.000758
      4.73827      2.77074     13.79303        -0.005267     -0.001429      0.009946
      4.77341      2.78341     20.66418        -0.001217      0.001178      0.004510
      4.80110      2.75650      3.38315        -0.000587     -0.005268      0.002294
      4.76062      2.71951     10.25400        -0.004392     -0.009774     -0.002694
      4.79146      2.74719     17.25637         0.001841     -0.007736      0.007608
     -0.00097      5.56192      3.36382        -0.004480     -0.000062      0.002839
     -0.00374      5.58567     10.27834        -0.003656      0.007203     -0.009391
     -0.01100      5.52800     17.23498        -0.000387      0.000608      0.001351
      3.68758      0.27040      1.65870        -0.000469     -0.000922      0.003330
      3.66278      0.25501      8.56069         0.011349     -0.000595     -0.009496
      3.67293      0.23842     15.48695         0.005296      0.001151      0.005397
      1.11859      8.04972      5.13687        -0.003412     -0.001389     -0.002128
      1.18456      8.00161     12.05993         0.015576      0.000125     -0.005970
      1.10964      8.02964     18.95620         0.000572      0.000616      0.006598
      7.51433      3.06937      1.67551        -0.002883     -0.001085      0.005467
      7.51065      3.06678      8.59973        -0.006169     -0.004049     -0.002523
      7.48137      3.06375     15.51534        -0.014808     -0.001997      0.010447
     -2.69203      5.22559      5.09434        -0.007156     -0.004593      0.001588
     -2.75528      5.27886     12.02227        -0.008163      0.000133     -0.013970
     -2.71848      5.22699     18.94412        -0.004697     -0.001096      0.002926
      3.16735      4.98434      1.67330        -0.001122     -0.001998      0.003436
      3.15142      4.97214      8.59051        -0.004850     -0.016564      0.003262
      3.15291      4.95150     15.50053         0.006523     -0.008418     -0.000114
      1.62286      3.30838      5.13612        -0.001411     -0.005798     -0.003377
      1.55566      3.14039     12.06631         0.001241     -0.025915     -0.005375
      1.62460      3.31688     18.95562         0.002364     -0.001358      0.007347
     -4.78042      8.23421      6.35279        -0.008765     -0.008132      0.004455
      0.17056      0.47531     12.96748        -0.006163      0.023155     -0.033041
      0.00775      0.00615     20.14616        -0.001057     -0.002779      0.002733
      0.00966      0.00406      2.88357        -0.002446     -0.002792      0.003168
      0.28416      0.77564     11.40697         0.061890      0.179811      0.027822
      4.76906      8.26650     16.71179        -0.003705     -0.006513      0.015160
      4.47231      7.61697      9.66029         0.071979      0.182324      0.037011
 -----------------------------------------------------------------------------------
    total drift:                                0.000073     -0.004659     -0.002309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.54955883 eV

  energy  without entropy=     -941.54955883  energy(sigma->0) =     -941.54955883
 
 d Force = 0.4629887E-02[ 0.456E-02, 0.470E-02]  d Energy = 0.4645901E-02-0.160E-04
 d Force =-0.3192358E+00[-0.321E+00,-0.318E+00]  d Ewald  =-0.3192298E+00-0.596E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79433     -4.47469     -0.31374
     -4.47469    -51.30268     -0.92131
     -0.31374     -0.92131    -49.03486
  FORCES: max atom, RMS     0.199482    0.030837
  FORCE total and by dimension    0.355625    0.182324
  Stress total and by dimension   86.366721   51.302684
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.610E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.4709
 eigenvalue spectrum of G is  0.4659  0.4760


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61461.15 KBytes
  max/ min on nodes  :       5755.84       4785.74

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.00: real time   10.05


----------------------------------------- Iteration   62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.3578819E-02  (-0.2737739E-01)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754991 magnetization 

 Broyden mixing:
  rms(total) = 0.12136E-01    rms(broyden)= 0.12052E-01
  rms(prec ) = 0.12372E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.92229690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88023962
  PAW double counting   =    101759.03351695  -101755.34138509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80879563
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55313773 eV

  energy without entropy =     -941.55313773  energy(sigma->0) =     -941.55313773


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5984469E-03  (-0.6964244E-03)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754837 magnetization 

 Broyden mixing:
  rms(total) = 0.58805E-02    rms(broyden)= 0.58635E-02
  rms(prec ) = 0.61174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9777
  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.94529370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88174174
  PAW double counting   =    101759.40176456  -101755.70868679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.78884530
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55373618 eV

  energy without entropy =     -941.55373618  energy(sigma->0) =     -941.55373618


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5089
 total energy-change (2. order) : 0.5400399E-04  (-0.1923344E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754609 magnetization 

 Broyden mixing:
  rms(total) = 0.35910E-02    rms(broyden)= 0.35891E-02
  rms(prec ) = 0.37422E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6451
  1.0127  2.2775

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.95473445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88226181
  PAW double counting   =    101759.42635309  -101755.73264268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.78050326
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55368217 eV

  energy without entropy =     -941.55368217  energy(sigma->0) =     -941.55368217


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4137
 total energy-change (2. order) : 0.5847076E-05  (-0.1551503E-04)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754329 magnetization 

 Broyden mixing:
  rms(total) = 0.10833E-02    rms(broyden)= 0.10818E-02
  rms(prec ) = 0.11521E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3932
  2.2561  0.9618  0.9618

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.96566220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88278538
  PAW double counting   =    101759.40686795  -101755.71239219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77085858
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55367633 eV

  energy without entropy =     -941.55367633  energy(sigma->0) =     -941.55367633


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4731
 total energy-change (2. order) : 0.4497881E-05  (-0.9869873E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754163 magnetization 

 Broyden mixing:
  rms(total) = 0.44466E-03    rms(broyden)= 0.44442E-03
  rms(prec ) = 0.46990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3911
  2.3425  1.1381  1.1381  0.9456

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.96590558
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88281520
  PAW double counting   =    101759.38832433  -101755.69387114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77061796
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55367183 eV

  energy without entropy =     -941.55367183  energy(sigma->0) =     -941.55367183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   62(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.64
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3328
 total energy-change (2. order) : 0.5922629E-08  (-0.3792470E-06)
 number of electron     864.0000003 magnetization 
 augmentation part      122.8754163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.46281716
  -Hartree energ DENC   =    -17304.96561834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88280648
  PAW double counting   =    101759.35877658  -101755.66427876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.77094110
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55367182 eV

  energy without entropy =     -941.55367182  energy(sigma->0) =     -941.55367182


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2405       2 -71.5678       3 -71.5841       4 -71.3426       5 -71.8344
       6 -71.2533       7 -71.2279       8 -71.5437       9 -71.6458      10 -71.3595
      11 -71.7380      12 -71.2541      13 -71.2419      14 -71.5043      15 -71.6327
      16 -71.3183      17 -71.8195      18 -71.2534      19 -71.2940      20 -71.8307
      21 -71.3349      22 -71.2160      23 -71.6156      24 -71.4634      25 -71.3237
      26 -71.7614      27 -71.3253      28 -71.2063      29 -71.6759      30 -71.4828
      31 -71.2868      32 -72.0286      33 -71.3530      34 -71.2144      35 -71.6337
      36 -71.4756      37 -71.4484      38 -71.8078      39 -71.7755      40 -71.5698
      41 -72.0749      42 -71.5289      43 -71.4512      44 -71.7310      45 -71.7944
      46 -71.5749      47 -72.0240      48 -71.5347      49 -71.4585      50 -71.8057
      51 -71.7531      52 -71.5373      53 -72.1407      54 -71.5279      55 -71.4356
      56 -71.7942      57 -71.7240      58 -71.5153      59 -72.1812      60 -71.5014
      61 -71.4242      62 -71.7848      63 -71.7360      64 -71.5290      65 -72.0950
      66 -71.5006      67 -71.4334      68 -71.7180      69 -71.7530      70 -71.5299
      71 -72.1361      72 -71.5066      73 -70.9057      74 -71.2278      75 -71.1800
      76 -71.0050      77 -74.3374      78 -70.9706      79 -44.3165      80 -44.8363
      81 -44.5070      82 -44.4223      83 -45.2420      84 -44.3965      85 -44.3124
      86 -44.5953      87 -44.5748      88 -44.4246      89 -44.9979      90 -44.3747
      91 -44.3078      92 -44.6628      93 -44.5926      94 -44.4204      95 -45.1089
      96 -44.3718      97 -44.8697      98 -45.0462      99 -44.6483     100 -44.6863
     101 -45.0403     102 -44.5747     103 -44.6898     104 -45.1310     105 -44.7964
     106 -44.5800     107 -44.9961     108 -44.7306     109 -86.2718     110 -86.6251
     111 -86.5645     112 -86.3588     113 -86.9165     114 -86.3398     115 -86.2647
     116 -86.6339     117 -86.5882     118 -86.3760     119 -86.8442     120 -86.3380
     121 -86.2708     122 -86.5883     123 -86.5943     124 -86.3663     125 -86.9498
     126 -86.3459     127 -35.7174     128 -38.0105     129 -35.6804     130 -35.6333
     131 -37.5116     132 -35.8687     133 -36.0562
 
 
 
 E-fermi :   2.2780     XC(G=0): -10.0038     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3604      2.00000
      2     -36.2573      2.00000
      3     -36.2381      2.00000
      4     -36.1694      2.00000
      5     -36.1572      2.00000
      6     -36.1428      2.00000
      7     -36.1198      2.00000
      8     -35.9756      2.00000
      9     -35.9463      2.00000
     10     -35.9095      2.00000
     11     -35.8491      2.00000
     12     -35.8178      2.00000
     13     -35.7959      2.00000
     14     -35.7896      2.00000
     15     -35.7601      2.00000
     16     -35.7259      2.00000
     17     -35.7170      2.00000
     18     -35.7018      2.00000
     19     -35.6991      2.00000
     20     -35.6933      2.00000
     21     -35.6411      2.00000
     22     -35.5483      2.00000
     23     -35.5459      2.00000
     24     -35.5426      2.00000
     25     -35.5205      2.00000
     26     -35.5002      2.00000
     27     -35.4971      2.00000
     28     -35.4402      2.00000
     29     -35.4364      2.00000
     30     -35.4325      2.00000
     31     -19.0927      2.00000
     32     -18.6510      2.00000
     33     -18.5693      2.00000
     34     -18.4938      2.00000
     35     -18.3588      2.00000
     36     -18.3313      2.00000
     37     -18.3170      2.00000
     38     -18.2772      2.00000
     39     -18.2347      2.00000
     40     -18.2164      2.00000
     41     -18.1007      2.00000
     42     -18.0751      2.00000
     43     -18.0472      2.00000
     44     -18.0353      2.00000
     45     -18.0154      2.00000
     46     -18.0124      2.00000
     47     -17.9660      2.00000
     48     -17.8873      2.00000
     49     -17.8821      2.00000
     50     -17.6877      2.00000
     51     -17.5991      2.00000
     52     -17.5413      2.00000
     53     -17.5099      2.00000
     54     -17.5063      2.00000
     55     -17.4439      2.00000
     56     -17.4300      2.00000
     57     -17.3951      2.00000
     58     -17.3658      2.00000
     59     -17.3604      2.00000
     60     -17.3537      2.00000
     61     -17.3093      2.00000
     62     -17.2984      2.00000
     63     -17.2863      2.00000
     64     -17.2701      2.00000
     65     -17.2477      2.00000
     66     -17.2199      2.00000
     67     -17.2014      2.00000
     68     -17.1969      2.00000
     69     -17.1920      2.00000
     70     -17.1673      2.00000
     71     -17.1556      2.00000
     72     -17.1399      2.00000
     73     -17.1117      2.00000
     74     -17.1109      2.00000
     75     -17.0782      2.00000
     76     -17.0714      2.00000
     77     -17.0635      2.00000
     78     -17.0556      2.00000
     79     -17.0480      2.00000
     80     -17.0474      2.00000
     81     -17.0277      2.00000
     82     -17.0196      2.00000
     83     -17.0143      2.00000
     84     -16.9979      2.00000
     85     -16.9801      2.00000
     86     -16.9682      2.00000
     87     -16.9632      2.00000
     88     -16.9471      2.00000
     89     -16.9434      2.00000
     90     -16.9408      2.00000
     91     -16.9280      2.00000
     92     -16.9101      2.00000
     93     -16.9051      2.00000
     94     -16.8933      2.00000
     95     -16.8784      2.00000
     96     -16.8665      2.00000
     97     -16.8625      2.00000
     98     -16.8553      2.00000
     99     -16.8474      2.00000
    100     -16.8384      2.00000
    101     -16.8295      2.00000
    102     -16.8222      2.00000
    103     -16.8164      2.00000
    104     -16.7984      2.00000
    105     -16.7836      2.00000
    106     -16.7758      2.00000
    107     -16.7653      2.00000
    108     -16.7628      2.00000
    109     -16.7568      2.00000
    110     -16.7488      2.00000
    111     -16.7325      2.00000
    112     -16.7179      2.00000
    113     -16.6983      2.00000
    114     -16.6931      2.00000
    115     -16.6907      2.00000
    116     -16.6803      2.00000
    117     -16.6755      2.00000
    118     -16.6735      2.00000
    119     -16.6617      2.00000
    120     -16.6584      2.00000
    121     -16.6397      2.00000
    122     -16.6290      2.00000
    123     -16.6020      2.00000
    124     -16.5987      2.00000
    125     -16.5797      2.00000
    126     -16.5745      2.00000
    127     -16.5628      2.00000
    128     -16.5602      2.00000
    129     -16.5489      2.00000
    130     -16.5435      2.00000
    131     -16.5397      2.00000
    132     -16.4736      2.00000
    133     -16.4678      2.00000
    134     -16.4491      2.00000
    135     -16.4306      2.00000
    136     -16.4278      2.00000
    137     -16.4032      2.00000
    138     -16.3506      2.00000
    139     -16.3447      2.00000
    140     -15.7692      2.00000
    141     -15.7040      2.00000
    142     -15.6891      2.00000
    143     -15.6722      2.00000
    144     -15.5749      2.00000
    145     -15.5143      2.00000
    146     -15.4788      2.00000
    147     -15.4578      2.00000
    148     -15.4173      2.00000
    149     -15.4058      2.00000
    150     -15.3887      2.00000
    151     -15.3679      2.00000
    152     -15.3658      2.00000
    153     -15.3572      2.00000
    154     -15.3479      2.00000
    155     -15.3090      2.00000
    156     -15.2854      2.00000
    157     -15.2767      2.00000
    158     -15.2422      2.00000
    159     -15.2315      2.00000
    160     -15.2015      2.00000
    161     -15.1989      2.00000
    162     -15.1877      2.00000
    163     -15.1800      2.00000
    164     -15.1770      2.00000
    165     -15.1667      2.00000
    166     -15.1555      2.00000
    167     -15.1458      2.00000
    168     -15.1330      2.00000
    169     -15.1253      2.00000
    170     -15.0957      2.00000
    171     -15.0897      2.00000
    172     -15.0690      2.00000
    173     -15.0601      2.00000
    174     -15.0581      2.00000
    175     -15.0219      2.00000
    176     -14.9855      2.00000
    177     -14.9724      2.00000
    178     -14.9684      2.00000
    179     -14.9562      2.00000
    180     -14.9511      2.00000
    181     -14.9404      2.00000
    182     -14.9335      2.00000
    183     -14.9315      2.00000
    184     -14.9302      2.00000
    185     -14.8942      2.00000
    186     -14.8552      2.00000
    187     -14.8533      2.00000
    188     -14.8394      2.00000
    189     -14.8348      2.00000
    190     -14.8279      2.00000
    191     -14.7880      2.00000
    192     -14.7625      2.00000
    193     -14.7583      2.00000
    194     -14.7446      2.00000
    195     -14.7266      2.00000
    196     -14.5719      2.00000
    197     -14.5374      2.00000
    198     -14.4540      2.00000
    199      -6.7601      2.00000
    200      -5.5236      2.00000
    201      -5.2831      2.00000
    202      -5.2130      2.00000
    203      -5.1627      2.00000
    204      -5.1157      2.00000
    205      -4.9872      2.00000
    206      -4.9547      2.00000
    207      -4.9428      2.00000
    208      -4.9249      2.00000
    209      -4.9115      2.00000
    210      -4.8157      2.00000
    211      -4.7376      2.00000
    212      -4.7310      2.00000
    213      -4.6798      2.00000
    214      -4.6698      2.00000
    215      -4.6452      2.00000
    216      -4.5915      2.00000
    217      -4.5879      2.00000
    218      -3.6557      2.00000
    219      -3.3542      2.00000
    220      -3.3229      2.00000
    221      -3.2306      2.00000
    222      -3.1678      2.00000
    223      -3.0870      2.00000
    224      -3.0824      2.00000
    225      -3.0670      2.00000
    226      -3.0630      2.00000
    227      -3.0314      2.00000
    228      -3.0078      2.00000
    229      -2.9561      2.00000
    230      -2.9363      2.00000
    231      -2.9110      2.00000
    232      -2.8941      2.00000
    233      -2.8612      2.00000
    234      -2.8508      2.00000
    235      -2.8377      2.00000
    236      -2.8355      2.00000
    237      -2.8191      2.00000
    238      -2.8103      2.00000
    239      -2.7906      2.00000
    240      -2.7826      2.00000
    241      -2.7595      2.00000
    242      -2.7483      2.00000
    243      -2.7287      2.00000
    244      -2.7164      2.00000
    245      -2.6656      2.00000
    246      -2.6624      2.00000
    247      -2.6536      2.00000
    248      -2.6343      2.00000
    249      -2.6284      2.00000
    250      -2.6132      2.00000
    251      -2.6028      2.00000
    252      -2.5682      2.00000
    253      -2.5577      2.00000
    254      -2.5326      2.00000
    255      -2.5293      2.00000
    256      -2.5214      2.00000
    257      -2.4737      2.00000
    258      -2.4613      2.00000
    259      -2.4485      2.00000
    260      -2.4417      2.00000
    261      -2.3679      2.00000
    262      -2.3578      2.00000
    263      -2.3514      2.00000
    264      -2.3478      2.00000
    265      -2.3331      2.00000
    266      -2.3134      2.00000
    267      -2.2953      2.00000
    268      -2.2867      2.00000
    269      -2.2859      2.00000
    270      -2.2060      2.00000
    271      -2.1967      2.00000
    272      -2.1909      2.00000
    273      -2.1674      2.00000
    274      -2.1662      2.00000
    275      -2.1125      2.00000
    276      -1.9610      2.00000
    277      -1.6522      2.00000
    278      -1.6502      2.00000
    279      -1.3438      2.00000
    280      -1.2689      2.00000
    281      -1.1113      2.00000
    282      -1.0895      2.00000
    283      -1.0367      2.00000
    284      -1.0059      2.00000
    285      -0.9315      2.00000
    286      -0.9003      2.00000
    287      -0.8797      2.00000
    288      -0.8557      2.00000
    289      -0.8397      2.00000
    290      -0.8192      2.00000
    291      -0.7624      2.00000
    292      -0.7573      2.00000
    293      -0.7282      2.00000
    294      -0.7034      2.00000
    295      -0.6886      2.00000
    296      -0.6687      2.00000
    297      -0.6377      2.00000
    298      -0.6226      2.00000
    299      -0.6044      2.00000
    300      -0.5923      2.00000
    301      -0.5851      2.00000
    302      -0.5726      2.00000
    303      -0.5362      2.00000
    304      -0.5247      2.00000
    305      -0.5182      2.00000
    306      -0.5112      2.00000
    307      -0.4525      2.00000
    308      -0.4351      2.00000
    309      -0.4215      2.00000
    310      -0.4132      2.00000
    311      -0.4105      2.00000
    312      -0.3988      2.00000
    313      -0.3982      2.00000
    314      -0.3786      2.00000
    315      -0.3659      2.00000
    316      -0.3543      2.00000
    317      -0.3070      2.00000
    318      -0.2916      2.00000
    319      -0.2809      2.00000
    320      -0.2757      2.00000
    321      -0.2499      2.00000
    322      -0.2426      2.00000
    323      -0.2364      2.00000
    324      -0.2326      2.00000
    325      -0.1796      2.00000
    326      -0.1772      2.00000
    327      -0.1532      2.00000
    328      -0.1283      2.00000
    329      -0.1099      2.00000
    330      -0.1013      2.00000
    331      -0.0968      2.00000
    332      -0.0876      2.00000
    333      -0.0738      2.00000
    334      -0.0694      2.00000
    335      -0.0367      2.00000
    336      -0.0005      2.00000
    337       0.0050      2.00000
    338       0.0176      2.00000
    339       0.0860      2.00000
    340       0.1072      2.00000
    341       0.1159      2.00000
    342       0.1255      2.00000
    343       0.1413      2.00000
    344       0.1572      2.00000
    345       0.1917      2.00000
    346       0.2079      2.00000
    347       0.2198      2.00000
    348       0.2338      2.00000
    349       0.2559      2.00000
    350       0.2628      2.00000
    351       0.2772      2.00000
    352       0.2882      2.00000
    353       0.3034      2.00000
    354       0.3173      2.00000
    355       0.3708      2.00000
    356       0.3723      2.00000
    357       0.4017      2.00000
    358       0.4040      2.00000
    359       0.4198      2.00000
    360       0.4317      2.00000
    361       0.4436      2.00000
    362       0.4491      2.00000
    363       0.5202      2.00000
    364       0.5221      2.00000
    365       0.5684      2.00000
    366       0.6473      2.00000
    367       0.6501      2.00000
    368       0.7583      2.00000
    369       0.7769      2.00000
    370       0.8474      2.00000
    371       0.8847      2.00000
    372       0.8929      2.00000
    373       0.9274      2.00000
    374       0.9598      2.00000
    375       0.9851      2.00000
    376       1.0051      2.00000
    377       1.0306      2.00000
    378       1.0381      2.00000
    379       1.0481      2.00000
    380       1.0854      2.00000
    381       1.1033      2.00000
    382       1.1214      2.00000
    383       1.1341      2.00000
    384       1.1535      2.00000
    385       1.1605      2.00000
    386       1.1657      2.00000
    387       1.2072      2.00000
    388       1.2221      2.00000
    389       1.2373      2.00000
    390       1.2467      2.00000
    391       1.2544      2.00000
    392       1.2705      2.00000
    393       1.2838      2.00000
    394       1.2873      2.00000
    395       1.3292      2.00000
    396       1.3463      2.00000
    397       1.3713      2.00000
    398       1.3951      2.00000
    399       1.4242      2.00000
    400       1.4361      2.00000
    401       1.4421      2.00000
    402       1.4589      2.00000
    403       1.4680      2.00000
    404       1.4726      2.00000
    405       1.4786      2.00000
    406       1.4977      2.00000
    407       1.5057      2.00000
    408       1.5386      2.00000
    409       1.5607      2.00000
    410       1.5672      2.00000
    411       1.5748      2.00000
    412       1.5868      2.00000
    413       1.5994      2.00000
    414       1.6052      2.00000
    415       1.6476      2.00000
    416       1.6505      2.00000
    417       1.6612      2.00000
    418       1.6881      2.00000
    419       1.7112      2.00000
    420       1.7406      2.00000
    421       1.7517      2.00000
    422       1.7797      2.00000
    423       1.8002      2.00000
    424       1.8180      2.00000
    425       1.8281      2.00000
    426       1.8784      2.00000
    427       1.9107      2.00000
    428       1.9135      2.00000
    429       1.9216      2.00000
    430       1.9890      2.00000
    431       1.9914      2.00000
    432       2.0079      2.00000
    433       6.8166      0.00000
    434       7.5972      0.00000
    435       7.7352      0.00000
    436       8.0616      0.00000
    437       8.1369      0.00000
    438       8.1812      0.00000
    439       8.2099      0.00000
    440       8.4103      0.00000
    441       8.4661      0.00000
    442       8.4950      0.00000
    443       8.5415      0.00000
    444       8.5427      0.00000
    445       8.5485      0.00000
    446       8.5700      0.00000
    447       8.5950      0.00000
    448       8.6218      0.00000
    449       8.6605      0.00000
    450       8.6776      0.00000
    451       8.7143      0.00000
    452       8.7424      0.00000
    453       8.7570      0.00000
    454       8.7695      0.00000
    455       8.8386      0.00000
    456       8.8501      0.00000
    457       8.8583      0.00000
    458       8.8892      0.00000
    459       8.9158      0.00000
    460       8.9348      0.00000
    461       8.9391      0.00000
    462       8.9489      0.00000
    463       8.9517      0.00000
    464       8.9713      0.00000
    465       8.9895      0.00000
    466       9.0056      0.00000
    467       9.0308      0.00000
    468       9.0651      0.00000
    469       9.1014      0.00000
    470       9.1393      0.00000
    471       9.1496      0.00000
    472       9.1542      0.00000
    473       9.1719      0.00000
    474       9.2006      0.00000
    475       9.2145      0.00000
    476       9.2254      0.00000
    477       9.2576      0.00000
    478       9.2723      0.00000
    479       9.2831      0.00000
    480       9.2883      0.00000
    481       9.3046      0.00000
    482       9.3122      0.00000
    483       9.3273      0.00000
    484       9.3368      0.00000
    485       9.3646      0.00000
    486       9.3779      0.00000
    487       9.4030      0.00000
    488       9.4381      0.00000
    489       9.4408      0.00000
    490       9.4487      0.00000
    491       9.4612      0.00000
    492       9.4772      0.00000
    493       9.4916      0.00000
    494       9.4962      0.00000
    495       9.5129      0.00000
    496       9.5201      0.00000
    497       9.5310      0.00000
    498       9.5486      0.00000
    499       9.5857      0.00000
    500       9.5947      0.00000
    501       9.5993      0.00000
    502       9.6257      0.00000
    503       9.6310      0.00000
    504       9.6471      0.00000
    505       9.6610      0.00000
    506       9.6672      0.00000
    507       9.6781      0.00000
    508       9.6975      0.00000
    509       9.7069      0.00000
    510       9.7324      0.00000
    511       9.7440      0.00000
    512       9.7536      0.00000
    513       9.7659      0.00000
    514       9.7709      0.00000
    515       9.7959      0.00000
    516       9.8050      0.00000
    517       9.8142      0.00000
    518       9.8360      0.00000
    519       9.8500      0.00000
    520       9.8570      0.00000
    521       9.8749      0.00000
    522       9.8935      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3604      2.00000
      2     -36.2573      2.00000
      3     -36.2382      2.00000
      4     -36.1694      2.00000
      5     -36.1572      2.00000
      6     -36.1428      2.00000
      7     -36.1198      2.00000
      8     -35.9756      2.00000
      9     -35.9463      2.00000
     10     -35.9095      2.00000
     11     -35.8491      2.00000
     12     -35.8178      2.00000
     13     -35.7959      2.00000
     14     -35.7896      2.00000
     15     -35.7601      2.00000
     16     -35.7259      2.00000
     17     -35.7170      2.00000
     18     -35.7018      2.00000
     19     -35.6991      2.00000
     20     -35.6933      2.00000
     21     -35.6411      2.00000
     22     -35.5483      2.00000
     23     -35.5459      2.00000
     24     -35.5426      2.00000
     25     -35.5205      2.00000
     26     -35.5002      2.00000
     27     -35.4970      2.00000
     28     -35.4403      2.00000
     29     -35.4364      2.00000
     30     -35.4325      2.00000
     31     -19.1060      2.00000
     32     -18.6788      2.00000
     33     -18.5317      2.00000
     34     -18.4552      2.00000
     35     -18.3837      2.00000
     36     -18.3373      2.00000
     37     -18.3168      2.00000
     38     -18.2688      2.00000
     39     -18.2322      2.00000
     40     -18.1938      2.00000
     41     -18.1171      2.00000
     42     -18.0975      2.00000
     43     -18.0566      2.00000
     44     -18.0357      2.00000
     45     -18.0092      2.00000
     46     -17.9970      2.00000
     47     -17.9757      2.00000
     48     -17.9075      2.00000
     49     -17.8551      2.00000
     50     -17.6421      2.00000
     51     -17.6389      2.00000
     52     -17.5312      2.00000
     53     -17.5001      2.00000
     54     -17.4938      2.00000
     55     -17.4629      2.00000
     56     -17.4469      2.00000
     57     -17.3905      2.00000
     58     -17.3743      2.00000
     59     -17.3386      2.00000
     60     -17.3305      2.00000
     61     -17.3256      2.00000
     62     -17.3008      2.00000
     63     -17.2853      2.00000
     64     -17.2507      2.00000
     65     -17.2321      2.00000
     66     -17.2225      2.00000
     67     -17.2063      2.00000
     68     -17.1948      2.00000
     69     -17.1866      2.00000
     70     -17.1713      2.00000
     71     -17.1606      2.00000
     72     -17.1550      2.00000
     73     -17.1265      2.00000
     74     -17.1034      2.00000
     75     -17.0910      2.00000
     76     -17.0831      2.00000
     77     -17.0680      2.00000
     78     -17.0559      2.00000
     79     -17.0542      2.00000
     80     -17.0391      2.00000
     81     -17.0263      2.00000
     82     -17.0177      2.00000
     83     -17.0139      2.00000
     84     -16.9971      2.00000
     85     -16.9823      2.00000
     86     -16.9770      2.00000
     87     -16.9721      2.00000
     88     -16.9556      2.00000
     89     -16.9481      2.00000
     90     -16.9362      2.00000
     91     -16.9279      2.00000
     92     -16.9166      2.00000
     93     -16.9076      2.00000
     94     -16.8904      2.00000
     95     -16.8872      2.00000
     96     -16.8709      2.00000
     97     -16.8638      2.00000
     98     -16.8533      2.00000
     99     -16.8469      2.00000
    100     -16.8411      2.00000
    101     -16.8197      2.00000
    102     -16.8143      2.00000
    103     -16.8103      2.00000
    104     -16.7961      2.00000
    105     -16.7813      2.00000
    106     -16.7743      2.00000
    107     -16.7670      2.00000
    108     -16.7630      2.00000
    109     -16.7502      2.00000
    110     -16.7426      2.00000
    111     -16.7355      2.00000
    112     -16.7179      2.00000
    113     -16.7136      2.00000
    114     -16.7050      2.00000
    115     -16.6980      2.00000
    116     -16.6946      2.00000
    117     -16.6820      2.00000
    118     -16.6748      2.00000
    119     -16.6575      2.00000
    120     -16.6366      2.00000
    121     -16.6272      2.00000
    122     -16.6197      2.00000
    123     -16.6023      2.00000
    124     -16.5877      2.00000
    125     -16.5848      2.00000
    126     -16.5789      2.00000
    127     -16.5733      2.00000
    128     -16.5575      2.00000
    129     -16.5490      2.00000
    130     -16.5432      2.00000
    131     -16.5336      2.00000
    132     -16.4912      2.00000
    133     -16.4709      2.00000
    134     -16.4424      2.00000
    135     -16.4334      2.00000
    136     -16.4087      2.00000
    137     -16.3969      2.00000
    138     -16.3667      2.00000
    139     -16.3428      2.00000
    140     -15.7751      2.00000
    141     -15.7164      2.00000
    142     -15.6856      2.00000
    143     -15.6349      2.00000
    144     -15.5602      2.00000
    145     -15.5068      2.00000
    146     -15.4890      2.00000
    147     -15.4643      2.00000
    148     -15.4502      2.00000
    149     -15.4104      2.00000
    150     -15.3806      2.00000
    151     -15.3753      2.00000
    152     -15.3618      2.00000
    153     -15.3507      2.00000
    154     -15.3344      2.00000
    155     -15.3045      2.00000
    156     -15.2936      2.00000
    157     -15.2840      2.00000
    158     -15.2447      2.00000
    159     -15.2242      2.00000
    160     -15.2138      2.00000
    161     -15.2091      2.00000
    162     -15.1986      2.00000
    163     -15.1888      2.00000
    164     -15.1786      2.00000
    165     -15.1742      2.00000
    166     -15.1675      2.00000
    167     -15.1486      2.00000
    168     -15.1384      2.00000
    169     -15.1159      2.00000
    170     -15.0949      2.00000
    171     -15.0753      2.00000
    172     -15.0716      2.00000
    173     -15.0523      2.00000
    174     -15.0423      2.00000
    175     -15.0337      2.00000
    176     -15.0134      2.00000
    177     -15.0031      2.00000
    178     -14.9847      2.00000
    179     -14.9773      2.00000
    180     -14.9569      2.00000
    181     -14.9313      2.00000
    182     -14.9196      2.00000
    183     -14.9141      2.00000
    184     -14.8958      2.00000
    185     -14.8843      2.00000
    186     -14.8675      2.00000
    187     -14.8546      2.00000
    188     -14.8450      2.00000
    189     -14.8245      2.00000
    190     -14.7957      2.00000
    191     -14.7842      2.00000
    192     -14.7716      2.00000
    193     -14.7555      2.00000
    194     -14.7304      2.00000
    195     -14.7144      2.00000
    196     -14.5598      2.00000
    197     -14.5269      2.00000
    198     -14.4576      2.00000
    199      -6.7614      2.00000
    200      -5.4438      2.00000
    201      -5.3270      2.00000
    202      -5.2321      2.00000
    203      -5.0938      2.00000
    204      -5.0745      2.00000
    205      -5.0013      2.00000
    206      -4.9776      2.00000
    207      -4.9571      2.00000
    208      -4.9305      2.00000
    209      -4.8820      2.00000
    210      -4.8012      2.00000
    211      -4.7923      2.00000
    212      -4.7485      2.00000
    213      -4.7017      2.00000
    214      -4.6778      2.00000
    215      -4.6619      2.00000
    216      -4.6032      2.00000
    217      -4.5361      2.00000
    218      -3.7831      2.00000
    219      -3.4411      2.00000
    220      -3.3944      2.00000
    221      -3.2713      2.00000
    222      -3.1974      2.00000
    223      -3.1430      2.00000
    224      -3.1126      2.00000
    225      -3.1010      2.00000
    226      -3.0836      2.00000
    227      -3.0523      2.00000
    228      -3.0157      2.00000
    229      -2.9824      2.00000
    230      -2.9651      2.00000
    231      -2.9568      2.00000
    232      -2.9383      2.00000
    233      -2.9321      2.00000
    234      -2.9059      2.00000
    235      -2.8616      2.00000
    236      -2.8201      2.00000
    237      -2.7902      2.00000
    238      -2.7804      2.00000
    239      -2.7736      2.00000
    240      -2.7591      2.00000
    241      -2.7345      2.00000
    242      -2.7267      2.00000
    243      -2.7221      2.00000
    244      -2.7019      2.00000
    245      -2.6865      2.00000
    246      -2.6717      2.00000
    247      -2.6575      2.00000
    248      -2.6326      2.00000
    249      -2.6263      2.00000
    250      -2.5913      2.00000
    251      -2.5884      2.00000
    252      -2.5767      2.00000
    253      -2.5663      2.00000
    254      -2.5379      2.00000
    255      -2.5138      2.00000
    256      -2.4922      2.00000
    257      -2.4811      2.00000
    258      -2.4455      2.00000
    259      -2.4428      2.00000
    260      -2.4015      2.00000
    261      -2.3829      2.00000
    262      -2.3716      2.00000
    263      -2.3418      2.00000
    264      -2.3361      2.00000
    265      -2.2847      2.00000
    266      -2.2693      2.00000
    267      -2.2482      2.00000
    268      -2.2188      2.00000
    269      -2.1984      2.00000
    270      -2.1963      2.00000
    271      -2.1746      2.00000
    272      -2.1451      2.00000
    273      -2.1189      2.00000
    274      -2.0856      2.00000
    275      -2.0396      2.00000
    276      -1.9588      2.00000
    277      -1.6719      2.00000
    278      -1.6439      2.00000
    279      -1.2059      2.00000
    280      -1.1280      2.00000
    281      -1.0866      2.00000
    282      -1.0707      2.00000
    283      -0.9879      2.00000
    284      -0.9841      2.00000
    285      -0.9565      2.00000
    286      -0.8608      2.00000
    287      -0.8464      2.00000
    288      -0.8337      2.00000
    289      -0.7959      2.00000
    290      -0.7797      2.00000
    291      -0.7584      2.00000
    292      -0.7381      2.00000
    293      -0.7256      2.00000
    294      -0.7092      2.00000
    295      -0.6926      2.00000
    296      -0.6759      2.00000
    297      -0.6592      2.00000
    298      -0.6431      2.00000
    299      -0.6143      2.00000
    300      -0.6093      2.00000
    301      -0.5949      2.00000
    302      -0.5620      2.00000
    303      -0.5514      2.00000
    304      -0.5425      2.00000
    305      -0.5153      2.00000
    306      -0.4912      2.00000
    307      -0.4677      2.00000
    308      -0.4628      2.00000
    309      -0.4416      2.00000
    310      -0.4254      2.00000
    311      -0.3963      2.00000
    312      -0.3730      2.00000
    313      -0.3648      2.00000
    314      -0.3614      2.00000
    315      -0.3464      2.00000
    316      -0.3332      2.00000
    317      -0.3043      2.00000
    318      -0.2999      2.00000
    319      -0.2905      2.00000
    320      -0.2837      2.00000
    321      -0.2597      2.00000
    322      -0.2359      2.00000
    323      -0.2268      2.00000
    324      -0.2231      2.00000
    325      -0.2165      2.00000
    326      -0.1985      2.00000
    327      -0.1767      2.00000
    328      -0.1579      2.00000
    329      -0.1497      2.00000
    330      -0.1319      2.00000
    331      -0.1183      2.00000
    332      -0.1131      2.00000
    333      -0.0753      2.00000
    334      -0.0653      2.00000
    335      -0.0481      2.00000
    336      -0.0109      2.00000
    337       0.0099      2.00000
    338       0.0144      2.00000
    339       0.0386      2.00000
    340       0.0444      2.00000
    341       0.0646      2.00000
    342       0.0859      2.00000
    343       0.0936      2.00000
    344       0.1182      2.00000
    345       0.1541      2.00000
    346       0.1725      2.00000
    347       0.2012      2.00000
    348       0.2187      2.00000
    349       0.2341      2.00000
    350       0.2389      2.00000
    351       0.2583      2.00000
    352       0.2805      2.00000
    353       0.3051      2.00000
    354       0.3342      2.00000
    355       0.3462      2.00000
    356       0.3770      2.00000
    357       0.4138      2.00000
    358       0.4247      2.00000
    359       0.4614      2.00000
    360       0.4746      2.00000
    361       0.4884      2.00000
    362       0.5306      2.00000
    363       0.5498      2.00000
    364       0.5624      2.00000
    365       0.6497      2.00000
    366       0.6801      2.00000
    367       0.6976      2.00000
    368       0.7151      2.00000
    369       0.7198      2.00000
    370       0.7858      2.00000
    371       0.8477      2.00000
    372       0.8766      2.00000
    373       0.9259      2.00000
    374       0.9529      2.00000
    375       0.9856      2.00000
    376       1.0190      2.00000
    377       1.0578      2.00000
    378       1.0785      2.00000
    379       1.0998      2.00000
    380       1.1039      2.00000
    381       1.1186      2.00000
    382       1.1316      2.00000
    383       1.1532      2.00000
    384       1.1634      2.00000
    385       1.2041      2.00000
    386       1.2182      2.00000
    387       1.2282      2.00000
    388       1.2482      2.00000
    389       1.2569      2.00000
    390       1.2578      2.00000
    391       1.2803      2.00000
    392       1.2877      2.00000
    393       1.2973      2.00000
    394       1.3176      2.00000
    395       1.3356      2.00000
    396       1.3513      2.00000
    397       1.3678      2.00000
    398       1.3887      2.00000
    399       1.3997      2.00000
    400       1.4159      2.00000
    401       1.4213      2.00000
    402       1.4408      2.00000
    403       1.4504      2.00000
    404       1.4698      2.00000
    405       1.4768      2.00000
    406       1.4856      2.00000
    407       1.4899      2.00000
    408       1.5109      2.00000
    409       1.5139      2.00000
    410       1.5416      2.00000
    411       1.5540      2.00000
    412       1.5702      2.00000
    413       1.5985      2.00000
    414       1.6016      2.00000
    415       1.6164      2.00000
    416       1.6265      2.00000
    417       1.6399      2.00000
    418       1.6527      2.00000
    419       1.6923      2.00000
    420       1.7040      2.00000
    421       1.7173      2.00000
    422       1.7413      2.00000
    423       1.7661      2.00000
    424       1.7808      2.00000
    425       1.7945      2.00000
    426       1.8141      2.00000
    427       1.8350      2.00000
    428       1.8794      2.00000
    429       1.9325      2.00000
    430       1.9630      2.00000
    431       1.9932      2.00000
    432       2.0437      2.00000
    433       7.2490      0.00000
    434       7.9350      0.00000
    435       7.9906      0.00000
    436       8.0772      0.00000
    437       8.0920      0.00000
    438       8.1708      0.00000
    439       8.2372      0.00000
    440       8.3320      0.00000
    441       8.3743      0.00000
    442       8.4514      0.00000
    443       8.4688      0.00000
    444       8.5171      0.00000
    445       8.5573      0.00000
    446       8.5721      0.00000
    447       8.5921      0.00000
    448       8.6061      0.00000
    449       8.6469      0.00000
    450       8.6879      0.00000
    451       8.7016      0.00000
    452       8.7317      0.00000
    453       8.7657      0.00000
    454       8.7982      0.00000
    455       8.8170      0.00000
    456       8.8321      0.00000
    457       8.8609      0.00000
    458       8.8787      0.00000
    459       8.9043      0.00000
    460       8.9137      0.00000
    461       8.9342      0.00000
    462       8.9776      0.00000
    463       8.9972      0.00000
    464       9.0127      0.00000
    465       9.0210      0.00000
    466       9.0359      0.00000
    467       9.0758      0.00000
    468       9.0941      0.00000
    469       9.1050      0.00000
    470       9.1260      0.00000
    471       9.1494      0.00000
    472       9.1637      0.00000
    473       9.1840      0.00000
    474       9.1911      0.00000
    475       9.2047      0.00000
    476       9.2173      0.00000
    477       9.2253      0.00000
    478       9.2580      0.00000
    479       9.2612      0.00000
    480       9.2698      0.00000
    481       9.2937      0.00000
    482       9.3118      0.00000
    483       9.3187      0.00000
    484       9.3347      0.00000
    485       9.3651      0.00000
    486       9.3726      0.00000
    487       9.3897      0.00000
    488       9.4029      0.00000
    489       9.4085      0.00000
    490       9.4120      0.00000
    491       9.4191      0.00000
    492       9.4398      0.00000
    493       9.4629      0.00000
    494       9.4689      0.00000
    495       9.4940      0.00000
    496       9.5177      0.00000
    497       9.5247      0.00000
    498       9.5404      0.00000
    499       9.5529      0.00000
    500       9.5634      0.00000
    501       9.5734      0.00000
    502       9.5975      0.00000
    503       9.6043      0.00000
    504       9.6128      0.00000
    505       9.6180      0.00000
    506       9.6463      0.00000
    507       9.6562      0.00000
    508       9.6699      0.00000
    509       9.6772      0.00000
    510       9.6896      0.00000
    511       9.6929      0.00000
    512       9.7063      0.00000
    513       9.7154      0.00000
    514       9.7278      0.00000
    515       9.7686      0.00000
    516       9.7819      0.00000
    517       9.8098      0.00000
    518       9.8117      0.00000
    519       9.8256      0.00000
    520       9.8402      0.00000
    521       9.8485      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3604      2.00000
      2     -36.2573      2.00000
      3     -36.2381      2.00000
      4     -36.1694      2.00000
      5     -36.1572      2.00000
      6     -36.1428      2.00000
      7     -36.1198      2.00000
      8     -35.9756      2.00000
      9     -35.9463      2.00000
     10     -35.9095      2.00000
     11     -35.8491      2.00000
     12     -35.8178      2.00000
     13     -35.7959      2.00000
     14     -35.7896      2.00000
     15     -35.7601      2.00000
     16     -35.7259      2.00000
     17     -35.7170      2.00000
     18     -35.7018      2.00000
     19     -35.6991      2.00000
     20     -35.6933      2.00000
     21     -35.6411      2.00000
     22     -35.5483      2.00000
     23     -35.5459      2.00000
     24     -35.5426      2.00000
     25     -35.5205      2.00000
     26     -35.5002      2.00000
     27     -35.4970      2.00000
     28     -35.4403      2.00000
     29     -35.4364      2.00000
     30     -35.4325      2.00000
     31     -19.1047      2.00000
     32     -18.6684      2.00000
     33     -18.5648      2.00000
     34     -18.4369      2.00000
     35     -18.3745      2.00000
     36     -18.3401      2.00000
     37     -18.3311      2.00000
     38     -18.2577      2.00000
     39     -18.2320      2.00000
     40     -18.1964      2.00000
     41     -18.1245      2.00000
     42     -18.0974      2.00000
     43     -18.0476      2.00000
     44     -18.0292      2.00000
     45     -18.0114      2.00000
     46     -17.9938      2.00000
     47     -17.9793      2.00000
     48     -17.9185      2.00000
     49     -17.8504      2.00000
     50     -17.6286      2.00000
     51     -17.6231      2.00000
     52     -17.5624      2.00000
     53     -17.4991      2.00000
     54     -17.4711      2.00000
     55     -17.4491      2.00000
     56     -17.4401      2.00000
     57     -17.4057      2.00000
     58     -17.3925      2.00000
     59     -17.3534      2.00000
     60     -17.3344      2.00000
     61     -17.3206      2.00000
     62     -17.3066      2.00000
     63     -17.2658      2.00000
     64     -17.2495      2.00000
     65     -17.2434      2.00000
     66     -17.2243      2.00000
     67     -17.2115      2.00000
     68     -17.1996      2.00000
     69     -17.1912      2.00000
     70     -17.1786      2.00000
     71     -17.1709      2.00000
     72     -17.1347      2.00000
     73     -17.1184      2.00000
     74     -17.0994      2.00000
     75     -17.0879      2.00000
     76     -17.0733      2.00000
     77     -17.0665      2.00000
     78     -17.0555      2.00000
     79     -17.0501      2.00000
     80     -17.0428      2.00000
     81     -17.0330      2.00000
     82     -17.0174      2.00000
     83     -17.0067      2.00000
     84     -16.9998      2.00000
     85     -16.9865      2.00000
     86     -16.9777      2.00000
     87     -16.9715      2.00000
     88     -16.9653      2.00000
     89     -16.9508      2.00000
     90     -16.9431      2.00000
     91     -16.9350      2.00000
     92     -16.9238      2.00000
     93     -16.8952      2.00000
     94     -16.8841      2.00000
     95     -16.8768      2.00000
     96     -16.8732      2.00000
     97     -16.8614      2.00000
     98     -16.8524      2.00000
     99     -16.8430      2.00000
    100     -16.8324      2.00000
    101     -16.8232      2.00000
    102     -16.8155      2.00000
    103     -16.7995      2.00000
    104     -16.7977      2.00000
    105     -16.7844      2.00000
    106     -16.7836      2.00000
    107     -16.7730      2.00000
    108     -16.7590      2.00000
    109     -16.7577      2.00000
    110     -16.7468      2.00000
    111     -16.7414      2.00000
    112     -16.7301      2.00000
    113     -16.7108      2.00000
    114     -16.7019      2.00000
    115     -16.6983      2.00000
    116     -16.6951      2.00000
    117     -16.6820      2.00000
    118     -16.6637      2.00000
    119     -16.6563      2.00000
    120     -16.6358      2.00000
    121     -16.6254      2.00000
    122     -16.6191      2.00000
    123     -16.6012      2.00000
    124     -16.5910      2.00000
    125     -16.5815      2.00000
    126     -16.5754      2.00000
    127     -16.5707      2.00000
    128     -16.5565      2.00000
    129     -16.5498      2.00000
    130     -16.5434      2.00000
    131     -16.5312      2.00000
    132     -16.4937      2.00000
    133     -16.4717      2.00000
    134     -16.4449      2.00000
    135     -16.4346      2.00000
    136     -16.4048      2.00000
    137     -16.3966      2.00000
    138     -16.3705      2.00000
    139     -16.3403      2.00000
    140     -15.7602      2.00000
    141     -15.7103      2.00000
    142     -15.6766      2.00000
    143     -15.6449      2.00000
    144     -15.5646      2.00000
    145     -15.5122      2.00000
    146     -15.5076      2.00000
    147     -15.4716      2.00000
    148     -15.4229      2.00000
    149     -15.4099      2.00000
    150     -15.3897      2.00000
    151     -15.3821      2.00000
    152     -15.3678      2.00000
    153     -15.3491      2.00000
    154     -15.3274      2.00000
    155     -15.3193      2.00000
    156     -15.2902      2.00000
    157     -15.2753      2.00000
    158     -15.2450      2.00000
    159     -15.2318      2.00000
    160     -15.2201      2.00000
    161     -15.1988      2.00000
    162     -15.1949      2.00000
    163     -15.1825      2.00000
    164     -15.1798      2.00000
    165     -15.1754      2.00000
    166     -15.1651      2.00000
    167     -15.1552      2.00000
    168     -15.1378      2.00000
    169     -15.1125      2.00000
    170     -15.1000      2.00000
    171     -15.0835      2.00000
    172     -15.0688      2.00000
    173     -15.0525      2.00000
    174     -15.0435      2.00000
    175     -15.0284      2.00000
    176     -15.0063      2.00000
    177     -14.9975      2.00000
    178     -14.9882      2.00000
    179     -14.9736      2.00000
    180     -14.9558      2.00000
    181     -14.9340      2.00000
    182     -14.9222      2.00000
    183     -14.9098      2.00000
    184     -14.8971      2.00000
    185     -14.8906      2.00000
    186     -14.8660      2.00000
    187     -14.8544      2.00000
    188     -14.8408      2.00000
    189     -14.8302      2.00000
    190     -14.7911      2.00000
    191     -14.7848      2.00000
    192     -14.7684      2.00000
    193     -14.7609      2.00000
    194     -14.7302      2.00000
    195     -14.7143      2.00000
    196     -14.5604      2.00000
    197     -14.5267      2.00000
    198     -14.4576      2.00000
    199      -6.7610      2.00000
    200      -5.4217      2.00000
    201      -5.3109      2.00000
    202      -5.2819      2.00000
    203      -5.1005      2.00000
    204      -5.0670      2.00000
    205      -5.0027      2.00000
    206      -4.9609      2.00000
    207      -4.9543      2.00000
    208      -4.9355      2.00000
    209      -4.8832      2.00000
    210      -4.8010      2.00000
    211      -4.7913      2.00000
    212      -4.7479      2.00000
    213      -4.6989      2.00000
    214      -4.6755      2.00000
    215      -4.6650      2.00000
    216      -4.6057      2.00000
    217      -4.5366      2.00000
    218      -3.7080      2.00000
    219      -3.5044      2.00000
    220      -3.3884      2.00000
    221      -3.2721      2.00000
    222      -3.2427      2.00000
    223      -3.1523      2.00000
    224      -3.1331      2.00000
    225      -3.0919      2.00000
    226      -3.0729      2.00000
    227      -3.0425      2.00000
    228      -3.0129      2.00000
    229      -2.9879      2.00000
    230      -2.9778      2.00000
    231      -2.9674      2.00000
    232      -2.9590      2.00000
    233      -2.9128      2.00000
    234      -2.8935      2.00000
    235      -2.8745      2.00000
    236      -2.8134      2.00000
    237      -2.7994      2.00000
    238      -2.7887      2.00000
    239      -2.7588      2.00000
    240      -2.7381      2.00000
    241      -2.7298      2.00000
    242      -2.7224      2.00000
    243      -2.7154      2.00000
    244      -2.7020      2.00000
    245      -2.6959      2.00000
    246      -2.6831      2.00000
    247      -2.6591      2.00000
    248      -2.6475      2.00000
    249      -2.6193      2.00000
    250      -2.5994      2.00000
    251      -2.5921      2.00000
    252      -2.5605      2.00000
    253      -2.5511      2.00000
    254      -2.5441      2.00000
    255      -2.5143      2.00000
    256      -2.4969      2.00000
    257      -2.4760      2.00000
    258      -2.4460      2.00000
    259      -2.4400      2.00000
    260      -2.3932      2.00000
    261      -2.3881      2.00000
    262      -2.3754      2.00000
    263      -2.3386      2.00000
    264      -2.3319      2.00000
    265      -2.2968      2.00000
    266      -2.2729      2.00000
    267      -2.2324      2.00000
    268      -2.2130      2.00000
    269      -2.2047      2.00000
    270      -2.1795      2.00000
    271      -2.1720      2.00000
    272      -2.1400      2.00000
    273      -2.1212      2.00000
    274      -2.0876      2.00000
    275      -2.0390      2.00000
    276      -1.9590      2.00000
    277      -1.6452      2.00000
    278      -1.6436      2.00000
    279      -1.2028      2.00000
    280      -1.1531      2.00000
    281      -1.0932      2.00000
    282      -1.0754      2.00000
    283      -0.9980      2.00000
    284      -0.9642      2.00000
    285      -0.9384      2.00000
    286      -0.8943      2.00000
    287      -0.8529      2.00000
    288      -0.8305      2.00000
    289      -0.7961      2.00000
    290      -0.7819      2.00000
    291      -0.7522      2.00000
    292      -0.7278      2.00000
    293      -0.7270      2.00000
    294      -0.7186      2.00000
    295      -0.6854      2.00000
    296      -0.6670      2.00000
    297      -0.6532      2.00000
    298      -0.6454      2.00000
    299      -0.6296      2.00000
    300      -0.6160      2.00000
    301      -0.5899      2.00000
    302      -0.5637      2.00000
    303      -0.5437      2.00000
    304      -0.5367      2.00000
    305      -0.5340      2.00000
    306      -0.4926      2.00000
    307      -0.4776      2.00000
    308      -0.4580      2.00000
    309      -0.4481      2.00000
    310      -0.4249      2.00000
    311      -0.3919      2.00000
    312      -0.3895      2.00000
    313      -0.3753      2.00000
    314      -0.3585      2.00000
    315      -0.3390      2.00000
    316      -0.3211      2.00000
    317      -0.3096      2.00000
    318      -0.2962      2.00000
    319      -0.2865      2.00000
    320      -0.2699      2.00000
    321      -0.2639      2.00000
    322      -0.2406      2.00000
    323      -0.2322      2.00000
    324      -0.2252      2.00000
    325      -0.2085      2.00000
    326      -0.2035      2.00000
    327      -0.1726      2.00000
    328      -0.1565      2.00000
    329      -0.1461      2.00000
    330      -0.1351      2.00000
    331      -0.1141      2.00000
    332      -0.1016      2.00000
    333      -0.0754      2.00000
    334      -0.0644      2.00000
    335      -0.0322      2.00000
    336      -0.0110      2.00000
    337      -0.0034      2.00000
    338       0.0135      2.00000
    339       0.0333      2.00000
    340       0.0484      2.00000
    341       0.0662      2.00000
    342       0.0736      2.00000
    343       0.0829      2.00000
    344       0.1380      2.00000
    345       0.1604      2.00000
    346       0.1661      2.00000
    347       0.1958      2.00000
    348       0.2135      2.00000
    349       0.2283      2.00000
    350       0.2503      2.00000
    351       0.2552      2.00000
    352       0.2809      2.00000
    353       0.3084      2.00000
    354       0.3344      2.00000
    355       0.3402      2.00000
    356       0.3864      2.00000
    357       0.4059      2.00000
    358       0.4287      2.00000
    359       0.4511      2.00000
    360       0.4812      2.00000
    361       0.4884      2.00000
    362       0.5177      2.00000
    363       0.5510      2.00000
    364       0.5634      2.00000
    365       0.6458      2.00000
    366       0.6806      2.00000
    367       0.6956      2.00000
    368       0.7180      2.00000
    369       0.7250      2.00000
    370       0.7855      2.00000
    371       0.8700      2.00000
    372       0.9032      2.00000
    373       0.9338      2.00000
    374       0.9509      2.00000
    375       0.9947      2.00000
    376       1.0163      2.00000
    377       1.0512      2.00000
    378       1.0705      2.00000
    379       1.0877      2.00000
    380       1.1006      2.00000
    381       1.1114      2.00000
    382       1.1338      2.00000
    383       1.1644      2.00000
    384       1.1723      2.00000
    385       1.1871      2.00000
    386       1.2077      2.00000
    387       1.2359      2.00000
    388       1.2431      2.00000
    389       1.2533      2.00000
    390       1.2573      2.00000
    391       1.2738      2.00000
    392       1.2915      2.00000
    393       1.3068      2.00000
    394       1.3319      2.00000
    395       1.3443      2.00000
    396       1.3466      2.00000
    397       1.3686      2.00000
    398       1.3825      2.00000
    399       1.4051      2.00000
    400       1.4177      2.00000
    401       1.4248      2.00000
    402       1.4383      2.00000
    403       1.4442      2.00000
    404       1.4585      2.00000
    405       1.4673      2.00000
    406       1.4848      2.00000
    407       1.4946      2.00000
    408       1.5015      2.00000
    409       1.5175      2.00000
    410       1.5265      2.00000
    411       1.5560      2.00000
    412       1.5782      2.00000
    413       1.5893      2.00000
    414       1.6117      2.00000
    415       1.6164      2.00000
    416       1.6214      2.00000
    417       1.6389      2.00000
    418       1.6688      2.00000
    419       1.6877      2.00000
    420       1.7086      2.00000
    421       1.7229      2.00000
    422       1.7426      2.00000
    423       1.7573      2.00000
    424       1.7851      2.00000
    425       1.8026      2.00000
    426       1.8141      2.00000
    427       1.8335      2.00000
    428       1.8792      2.00000
    429       1.9308      2.00000
    430       1.9643      2.00000
    431       1.9937      2.00000
    432       2.0423      2.00000
    433       7.2605      0.00000
    434       7.8739      0.00000
    435       8.0071      0.00000
    436       8.0852      0.00000
    437       8.1175      0.00000
    438       8.1279      0.00000
    439       8.2794      0.00000
    440       8.3306      0.00000
    441       8.3752      0.00000
    442       8.4541      0.00000
    443       8.4631      0.00000
    444       8.5046      0.00000
    445       8.5138      0.00000
    446       8.5706      0.00000
    447       8.6204      0.00000
    448       8.6281      0.00000
    449       8.6629      0.00000
    450       8.6895      0.00000
    451       8.7416      0.00000
    452       8.7477      0.00000
    453       8.7593      0.00000
    454       8.7905      0.00000
    455       8.8191      0.00000
    456       8.8391      0.00000
    457       8.8761      0.00000
    458       8.8887      0.00000
    459       8.9112      0.00000
    460       8.9272      0.00000
    461       8.9346      0.00000
    462       8.9616      0.00000
    463       8.9689      0.00000
    464       9.0171      0.00000
    465       9.0221      0.00000
    466       9.0339      0.00000
    467       9.0598      0.00000
    468       9.0902      0.00000
    469       9.0988      0.00000
    470       9.1256      0.00000
    471       9.1399      0.00000
    472       9.1489      0.00000
    473       9.1623      0.00000
    474       9.1788      0.00000
    475       9.1939      0.00000
    476       9.2100      0.00000
    477       9.2252      0.00000
    478       9.2354      0.00000
    479       9.2655      0.00000
    480       9.2768      0.00000
    481       9.2990      0.00000
    482       9.3126      0.00000
    483       9.3263      0.00000
    484       9.3389      0.00000
    485       9.3521      0.00000
    486       9.3610      0.00000
    487       9.3720      0.00000
    488       9.3800      0.00000
    489       9.4025      0.00000
    490       9.4216      0.00000
    491       9.4361      0.00000
    492       9.4417      0.00000
    493       9.4605      0.00000
    494       9.4871      0.00000
    495       9.5073      0.00000
    496       9.5214      0.00000
    497       9.5296      0.00000
    498       9.5402      0.00000
    499       9.5464      0.00000
    500       9.5579      0.00000
    501       9.5768      0.00000
    502       9.5905      0.00000
    503       9.5996      0.00000
    504       9.6086      0.00000
    505       9.6236      0.00000
    506       9.6369      0.00000
    507       9.6508      0.00000
    508       9.6593      0.00000
    509       9.6769      0.00000
    510       9.6881      0.00000
    511       9.6940      0.00000
    512       9.7178      0.00000
    513       9.7269      0.00000
    514       9.7450      0.00000
    515       9.7506      0.00000
    516       9.7614      0.00000
    517       9.8099      0.00000
    518       9.8215      0.00000
    519       9.8352      0.00000
    520       9.8462      0.00000
    521       9.8606      0.00000
    522       9.8729      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3604      2.00000
      2     -36.2573      2.00000
      3     -36.2381      2.00000
      4     -36.1694      2.00000
      5     -36.1572      2.00000
      6     -36.1428      2.00000
      7     -36.1198      2.00000
      8     -35.9756      2.00000
      9     -35.9463      2.00000
     10     -35.9095      2.00000
     11     -35.8491      2.00000
     12     -35.8178      2.00000
     13     -35.7959      2.00000
     14     -35.7896      2.00000
     15     -35.7601      2.00000
     16     -35.7259      2.00000
     17     -35.7170      2.00000
     18     -35.7018      2.00000
     19     -35.6991      2.00000
     20     -35.6933      2.00000
     21     -35.6411      2.00000
     22     -35.5483      2.00000
     23     -35.5459      2.00000
     24     -35.5426      2.00000
     25     -35.5205      2.00000
     26     -35.5002      2.00000
     27     -35.4970      2.00000
     28     -35.4403      2.00000
     29     -35.4364      2.00000
     30     -35.4325      2.00000
     31     -19.1007      2.00000
     32     -18.6607      2.00000
     33     -18.5754      2.00000
     34     -18.4403      2.00000
     35     -18.3876      2.00000
     36     -18.3466      2.00000
     37     -18.2967      2.00000
     38     -18.2801      2.00000
     39     -18.2191      2.00000
     40     -18.2090      2.00000
     41     -18.1268      2.00000
     42     -18.0957      2.00000
     43     -18.0372      2.00000
     44     -18.0329      2.00000
     45     -18.0168      2.00000
     46     -18.0024      2.00000
     47     -17.9796      2.00000
     48     -17.9130      2.00000
     49     -17.8507      2.00000
     50     -17.6579      2.00000
     51     -17.5848      2.00000
     52     -17.5235      2.00000
     53     -17.4975      2.00000
     54     -17.4881      2.00000
     55     -17.4614      2.00000
     56     -17.4444      2.00000
     57     -17.3976      2.00000
     58     -17.3782      2.00000
     59     -17.3519      2.00000
     60     -17.3349      2.00000
     61     -17.3259      2.00000
     62     -17.3096      2.00000
     63     -17.2911      2.00000
     64     -17.2495      2.00000
     65     -17.2279      2.00000
     66     -17.2164      2.00000
     67     -17.2030      2.00000
     68     -17.2017      2.00000
     69     -17.1853      2.00000
     70     -17.1761      2.00000
     71     -17.1675      2.00000
     72     -17.1522      2.00000
     73     -17.1315      2.00000
     74     -17.1114      2.00000
     75     -17.1035      2.00000
     76     -17.0863      2.00000
     77     -17.0675      2.00000
     78     -17.0522      2.00000
     79     -17.0451      2.00000
     80     -17.0360      2.00000
     81     -17.0252      2.00000
     82     -17.0158      2.00000
     83     -17.0047      2.00000
     84     -16.9870      2.00000
     85     -16.9837      2.00000
     86     -16.9722      2.00000
     87     -16.9666      2.00000
     88     -16.9645      2.00000
     89     -16.9467      2.00000
     90     -16.9427      2.00000
     91     -16.9314      2.00000
     92     -16.9210      2.00000
     93     -16.9100      2.00000
     94     -16.9001      2.00000
     95     -16.8865      2.00000
     96     -16.8723      2.00000
     97     -16.8648      2.00000
     98     -16.8507      2.00000
     99     -16.8421      2.00000
    100     -16.8313      2.00000
    101     -16.8257      2.00000
    102     -16.8138      2.00000
    103     -16.8014      2.00000
    104     -16.7932      2.00000
    105     -16.7835      2.00000
    106     -16.7753      2.00000
    107     -16.7716      2.00000
    108     -16.7659      2.00000
    109     -16.7482      2.00000
    110     -16.7429      2.00000
    111     -16.7332      2.00000
    112     -16.7307      2.00000
    113     -16.7131      2.00000
    114     -16.7042      2.00000
    115     -16.7014      2.00000
    116     -16.6890      2.00000
    117     -16.6757      2.00000
    118     -16.6728      2.00000
    119     -16.6578      2.00000
    120     -16.6414      2.00000
    121     -16.6237      2.00000
    122     -16.6198      2.00000
    123     -16.6023      2.00000
    124     -16.5910      2.00000
    125     -16.5873      2.00000
    126     -16.5773      2.00000
    127     -16.5695      2.00000
    128     -16.5566      2.00000
    129     -16.5467      2.00000
    130     -16.5453      2.00000
    131     -16.5327      2.00000
    132     -16.4917      2.00000
    133     -16.4712      2.00000
    134     -16.4414      2.00000
    135     -16.4344      2.00000
    136     -16.4041      2.00000
    137     -16.3991      2.00000
    138     -16.3696      2.00000
    139     -16.3407      2.00000
    140     -15.7762      2.00000
    141     -15.7032      2.00000
    142     -15.6774      2.00000
    143     -15.6266      2.00000
    144     -15.5687      2.00000
    145     -15.5059      2.00000
    146     -15.5003      2.00000
    147     -15.4673      2.00000
    148     -15.4474      2.00000
    149     -15.4093      2.00000
    150     -15.3934      2.00000
    151     -15.3879      2.00000
    152     -15.3482      2.00000
    153     -15.3381      2.00000
    154     -15.3267      2.00000
    155     -15.3179      2.00000
    156     -15.3005      2.00000
    157     -15.2788      2.00000
    158     -15.2433      2.00000
    159     -15.2269      2.00000
    160     -15.2141      2.00000
    161     -15.2118      2.00000
    162     -15.1967      2.00000
    163     -15.1911      2.00000
    164     -15.1745      2.00000
    165     -15.1724      2.00000
    166     -15.1680      2.00000
    167     -15.1583      2.00000
    168     -15.1331      2.00000
    169     -15.1071      2.00000
    170     -15.0960      2.00000
    171     -15.0846      2.00000
    172     -15.0736      2.00000
    173     -15.0487      2.00000
    174     -15.0452      2.00000
    175     -15.0332      2.00000
    176     -15.0083      2.00000
    177     -14.9977      2.00000
    178     -14.9857      2.00000
    179     -14.9775      2.00000
    180     -14.9554      2.00000
    181     -14.9353      2.00000
    182     -14.9197      2.00000
    183     -14.9112      2.00000
    184     -14.8929      2.00000
    185     -14.8875      2.00000
    186     -14.8668      2.00000
    187     -14.8558      2.00000
    188     -14.8425      2.00000
    189     -14.8259      2.00000
    190     -14.7958      2.00000
    191     -14.7907      2.00000
    192     -14.7688      2.00000
    193     -14.7593      2.00000
    194     -14.7300      2.00000
    195     -14.7156      2.00000
    196     -14.5600      2.00000
    197     -14.5263      2.00000
    198     -14.4580      2.00000
    199      -6.7602      2.00000
    200      -5.4281      2.00000
    201      -5.3450      2.00000
    202      -5.2306      2.00000
    203      -5.0963      2.00000
    204      -5.0719      2.00000
    205      -4.9930      2.00000
    206      -4.9695      2.00000
    207      -4.9643      2.00000
    208      -4.9332      2.00000
    209      -4.8809      2.00000
    210      -4.7994      2.00000
    211      -4.7896      2.00000
    212      -4.7526      2.00000
    213      -4.7063      2.00000
    214      -4.6764      2.00000
    215      -4.6599      2.00000
    216      -4.6014      2.00000
    217      -4.5368      2.00000
    218      -3.6926      2.00000
    219      -3.4872      2.00000
    220      -3.3847      2.00000
    221      -3.2586      2.00000
    222      -3.2410      2.00000
    223      -3.1381      2.00000
    224      -3.1154      2.00000
    225      -3.0896      2.00000
    226      -3.0742      2.00000
    227      -3.0530      2.00000
    228      -3.0154      2.00000
    229      -2.9944      2.00000
    230      -2.9778      2.00000
    231      -2.9604      2.00000
    232      -2.9476      2.00000
    233      -2.9216      2.00000
    234      -2.8977      2.00000
    235      -2.8702      2.00000
    236      -2.8442      2.00000
    237      -2.8059      2.00000
    238      -2.7885      2.00000
    239      -2.7675      2.00000
    240      -2.7439      2.00000
    241      -2.7420      2.00000
    242      -2.7375      2.00000
    243      -2.7216      2.00000
    244      -2.7056      2.00000
    245      -2.6899      2.00000
    246      -2.6666      2.00000
    247      -2.6605      2.00000
    248      -2.6309      2.00000
    249      -2.6236      2.00000
    250      -2.5958      2.00000
    251      -2.5857      2.00000
    252      -2.5637      2.00000
    253      -2.5585      2.00000
    254      -2.5528      2.00000
    255      -2.5118      2.00000
    256      -2.4973      2.00000
    257      -2.4747      2.00000
    258      -2.4415      2.00000
    259      -2.4129      2.00000
    260      -2.4080      2.00000
    261      -2.3952      2.00000
    262      -2.3809      2.00000
    263      -2.3445      2.00000
    264      -2.3334      2.00000
    265      -2.3008      2.00000
    266      -2.2766      2.00000
    267      -2.2611      2.00000
    268      -2.2250      2.00000
    269      -2.2059      2.00000
    270      -2.1855      2.00000
    271      -2.1770      2.00000
    272      -2.1448      2.00000
    273      -2.1192      2.00000
    274      -2.0826      2.00000
    275      -2.0277      2.00000
    276      -1.9611      2.00000
    277      -1.6865      2.00000
    278      -1.6453      2.00000
    279      -1.2178      2.00000
    280      -1.1329      2.00000
    281      -1.0601      2.00000
    282      -1.0440      2.00000
    283      -1.0087      2.00000
    284      -0.9701      2.00000
    285      -0.9524      2.00000
    286      -0.8691      2.00000
    287      -0.8643      2.00000
    288      -0.8099      2.00000
    289      -0.8049      2.00000
    290      -0.7819      2.00000
    291      -0.7640      2.00000
    292      -0.7462      2.00000
    293      -0.7188      2.00000
    294      -0.7038      2.00000
    295      -0.6984      2.00000
    296      -0.6811      2.00000
    297      -0.6682      2.00000
    298      -0.6386      2.00000
    299      -0.6268      2.00000
    300      -0.6193      2.00000
    301      -0.6095      2.00000
    302      -0.5576      2.00000
    303      -0.5470      2.00000
    304      -0.5373      2.00000
    305      -0.5229      2.00000
    306      -0.4915      2.00000
    307      -0.4636      2.00000
    308      -0.4511      2.00000
    309      -0.4360      2.00000
    310      -0.4270      2.00000
    311      -0.3845      2.00000
    312      -0.3754      2.00000
    313      -0.3687      2.00000
    314      -0.3495      2.00000
    315      -0.3416      2.00000
    316      -0.3145      2.00000
    317      -0.3080      2.00000
    318      -0.2990      2.00000
    319      -0.2867      2.00000
    320      -0.2786      2.00000
    321      -0.2670      2.00000
    322      -0.2356      2.00000
    323      -0.2277      2.00000
    324      -0.2171      2.00000
    325      -0.2088      2.00000
    326      -0.1999      2.00000
    327      -0.1793      2.00000
    328      -0.1635      2.00000
    329      -0.1400      2.00000
    330      -0.1286      2.00000
    331      -0.1189      2.00000
    332      -0.1169      2.00000
    333      -0.0876      2.00000
    334      -0.0658      2.00000
    335      -0.0456      2.00000
    336      -0.0097      2.00000
    337       0.0051      2.00000
    338       0.0155      2.00000
    339       0.0442      2.00000
    340       0.0490      2.00000
    341       0.0702      2.00000
    342       0.0867      2.00000
    343       0.0963      2.00000
    344       0.1271      2.00000
    345       0.1537      2.00000
    346       0.1763      2.00000
    347       0.2007      2.00000
    348       0.2160      2.00000
    349       0.2211      2.00000
    350       0.2459      2.00000
    351       0.2549      2.00000
    352       0.2814      2.00000
    353       0.3055      2.00000
    354       0.3364      2.00000
    355       0.3494      2.00000
    356       0.3830      2.00000
    357       0.4098      2.00000
    358       0.4201      2.00000
    359       0.4502      2.00000
    360       0.4777      2.00000
    361       0.4949      2.00000
    362       0.5258      2.00000
    363       0.5499      2.00000
    364       0.5579      2.00000
    365       0.6472      2.00000
    366       0.6768      2.00000
    367       0.6873      2.00000
    368       0.7073      2.00000
    369       0.7224      2.00000
    370       0.8552      2.00000
    371       0.8699      2.00000
    372       0.8957      2.00000
    373       0.9329      2.00000
    374       0.9716      2.00000
    375       0.9840      2.00000
    376       1.0062      2.00000
    377       1.0414      2.00000
    378       1.0571      2.00000
    379       1.0696      2.00000
    380       1.0927      2.00000
    381       1.1083      2.00000
    382       1.1123      2.00000
    383       1.1660      2.00000
    384       1.1721      2.00000
    385       1.2055      2.00000
    386       1.2214      2.00000
    387       1.2258      2.00000
    388       1.2442      2.00000
    389       1.2480      2.00000
    390       1.2623      2.00000
    391       1.2737      2.00000
    392       1.2836      2.00000
    393       1.3048      2.00000
    394       1.3359      2.00000
    395       1.3396      2.00000
    396       1.3497      2.00000
    397       1.3714      2.00000
    398       1.3911      2.00000
    399       1.4037      2.00000
    400       1.4105      2.00000
    401       1.4180      2.00000
    402       1.4291      2.00000
    403       1.4364      2.00000
    404       1.4611      2.00000
    405       1.4751      2.00000
    406       1.4811      2.00000
    407       1.5044      2.00000
    408       1.5079      2.00000
    409       1.5244      2.00000
    410       1.5415      2.00000
    411       1.5564      2.00000
    412       1.5712      2.00000
    413       1.5991      2.00000
    414       1.6059      2.00000
    415       1.6152      2.00000
    416       1.6198      2.00000
    417       1.6485      2.00000
    418       1.6572      2.00000
    419       1.6913      2.00000
    420       1.7057      2.00000
    421       1.7162      2.00000
    422       1.7356      2.00000
    423       1.7640      2.00000
    424       1.7803      2.00000
    425       1.8012      2.00000
    426       1.8134      2.00000
    427       1.8370      2.00000
    428       1.8773      2.00000
    429       1.9330      2.00000
    430       1.9659      2.00000
    431       1.9924      2.00000
    432       2.0417      2.00000
    433       7.1982      0.00000
    434       7.9480      0.00000
    435       7.9719      0.00000
    436       8.0733      0.00000
    437       8.0938      0.00000
    438       8.1402      0.00000
    439       8.2851      0.00000
    440       8.3190      0.00000
    441       8.3906      0.00000
    442       8.4682      0.00000
    443       8.4903      0.00000
    444       8.5150      0.00000
    445       8.5553      0.00000
    446       8.5860      0.00000
    447       8.6011      0.00000
    448       8.6176      0.00000
    449       8.6574      0.00000
    450       8.6788      0.00000
    451       8.6914      0.00000
    452       8.7223      0.00000
    453       8.7467      0.00000
    454       8.8023      0.00000
    455       8.8213      0.00000
    456       8.8378      0.00000
    457       8.8588      0.00000
    458       8.8789      0.00000
    459       8.8977      0.00000
    460       8.9403      0.00000
    461       8.9635      0.00000
    462       8.9777      0.00000
    463       9.0026      0.00000
    464       9.0098      0.00000
    465       9.0201      0.00000
    466       9.0475      0.00000
    467       9.0536      0.00000
    468       9.0917      0.00000
    469       9.1005      0.00000
    470       9.1174      0.00000
    471       9.1395      0.00000
    472       9.1601      0.00000
    473       9.1854      0.00000
    474       9.1953      0.00000
    475       9.2151      0.00000
    476       9.2217      0.00000
    477       9.2286      0.00000
    478       9.2405      0.00000
    479       9.2482      0.00000
    480       9.2702      0.00000
    481       9.2796      0.00000
    482       9.2967      0.00000
    483       9.3264      0.00000
    484       9.3414      0.00000
    485       9.3558      0.00000
    486       9.3620      0.00000
    487       9.3654      0.00000
    488       9.3898      0.00000
    489       9.3970      0.00000
    490       9.4175      0.00000
    491       9.4177      0.00000
    492       9.4313      0.00000
    493       9.4707      0.00000
    494       9.4728      0.00000
    495       9.4995      0.00000
    496       9.5165      0.00000
    497       9.5347      0.00000
    498       9.5444      0.00000
    499       9.5639      0.00000
    500       9.5710      0.00000
    501       9.5780      0.00000
    502       9.5834      0.00000
    503       9.6025      0.00000
    504       9.6149      0.00000
    505       9.6272      0.00000
    506       9.6414      0.00000
    507       9.6591      0.00000
    508       9.6725      0.00000
    509       9.6934      0.00000
    510       9.7011      0.00000
    511       9.7050      0.00000
    512       9.7137      0.00000
    513       9.7258      0.00000
    514       9.7555      0.00000
    515       9.7596      0.00000
    516       9.7874      0.00000
    517       9.8016      0.00000
    518       9.8068      0.00000
    519       9.8289      0.00000
    520       9.8427      0.00000
    521       9.8619      0.00000
    522       9.8749      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16939.08395-16773.32865-15840.51832    31.65450   -12.13769   -53.85971
  Hartree  5566.43389  5645.31202  6093.21930    15.30181     3.40816   -24.08539
  E(xc)   -4053.84785 -4053.20393 -4048.91854     0.16799    -0.24192    -0.12666
  Local   -1906.01293 -2130.48530 -3451.49075   -39.62471    -2.13213    70.99010
  n-local -2183.63118 -2183.02838 -2199.85540     1.13849     1.01330    -0.49138
  augment  1164.24583  1162.98953  1165.16956    -0.64433     0.54487     0.53020
  Kinetic 15139.19779 15116.55714 15069.48770   -12.45539     8.64415     6.74133
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.79492   -51.28409   -49.00297    -4.46164    -0.90126    -0.30151
  in kB     -47.71523   -50.14933   -47.91868    -4.36292    -0.88132    -0.29483
  external pressure =      -48.59 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.368E+01 0.988E+02   -.113E+03 0.591E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   -.218E-04 0.817E-04 0.111E-03
   0.983E+02 0.350E+00 0.103E+03   -.119E+03 0.715E+01 -.129E+03   0.205E+02 -.750E+01 0.264E+02   0.336E-03 0.308E-03 0.546E-04
   0.105E+03 0.596E+01 0.890E+02   -.123E+03 0.415E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.193E-03 0.201E-03 -.317E-03
   -.887E+02 0.374E+01 -.958E+02   0.105E+03 -.151E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.251E-03 -.182E-04 0.673E-04
   -.110E+03 0.162E+01 -.105E+03   0.128E+03 -.108E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.393E-03 -.134E-04 -.346E-03
   -.891E+02 -.169E+01 -.102E+03   0.106E+03 -.885E+01 0.130E+03   -.168E+02 0.105E+02 -.275E+02   0.196E-03 0.349E-04 0.267E-03
   -.501E+02 0.789E+02 0.987E+02   0.510E+02 -.988E+02 -.125E+03   -.860E+00 0.199E+02 0.266E+02   -.139E-03 -.858E-05 0.849E-04
   -.573E+02 0.782E+02 0.103E+03   0.615E+02 -.990E+02 -.130E+03   -.421E+01 0.208E+02 0.269E+02   -.182E-03 0.687E-04 0.112E-03
   -.597E+02 0.896E+02 0.847E+02   0.600E+02 -.110E+03 -.110E+03   -.292E+00 0.203E+02 0.250E+02   -.549E-03 0.347E-03 -.410E-03
   0.411E+02 -.728E+02 -.939E+02   -.397E+02 0.924E+02 0.120E+03   -.145E+01 -.196E+02 -.264E+02   -.566E-03 0.248E-04 0.252E-04
   0.666E+02 -.858E+02 -.104E+03   -.691E+02 0.106E+03 0.132E+03   0.243E+01 -.207E+02 -.275E+02   -.185E-03 -.296E-04 -.394E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.586E+00 -.197E+02 -.274E+02   -.289E-03 0.126E-04 0.222E-03
   -.419E+02 -.821E+02 0.996E+02   0.587E+02 0.921E+02 -.126E+03   -.168E+02 -.998E+01 0.269E+02   0.445E-04 -.224E-03 0.555E-04
   -.377E+02 -.829E+02 0.100E+03   0.547E+02 0.924E+02 -.128E+03   -.171E+02 -.946E+01 0.276E+02   0.255E-04 -.806E-03 0.700E-04
   -.441E+02 -.908E+02 0.101E+03   0.612E+02 0.100E+03 -.127E+03   -.171E+02 -.920E+01 0.260E+02   -.178E-03 -.115E-02 -.489E-03
   0.392E+02 0.701E+02 -.106E+03   -.561E+02 -.778E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.107E-03 -.413E-03 0.310E-03
   0.527E+02 0.727E+02 -.100E+03   -.704E+02 -.810E+02 0.128E+03   0.177E+02 0.841E+01 -.279E+02   -.298E-04 0.185E-03 -.890E-04
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.893E+01 -.278E+02   0.347E-04 0.783E-04 0.381E-03
   -.912E+02 -.490E+01 0.100E+03   0.109E+03 -.425E+01 -.128E+03   -.173E+02 0.915E+01 0.273E+02   -.202E-03 -.128E-03 -.546E-03
   -.981E+02 -.135E+01 0.101E+03   0.114E+03 -.846E+01 -.129E+03   -.163E+02 0.981E+01 0.287E+02   0.336E-03 0.333E-03 0.342E-03
   -.922E+02 -.112E+01 0.101E+03   0.109E+03 -.852E+01 -.128E+03   -.170E+02 0.964E+01 0.264E+02   0.252E-04 -.357E-04 0.255E-03
   0.853E+02 0.468E-01 -.103E+03   -.101E+03 0.105E+02 0.131E+03   0.161E+02 -.106E+02 -.274E+02   0.581E-04 -.169E-04 -.334E-03
   0.865E+02 -.332E+01 -.880E+02   -.101E+03 0.144E+02 0.115E+03   0.146E+02 -.111E+02 -.274E+02   0.144E-03 -.135E-03 0.292E-03
   0.849E+02 0.507E+01 -.104E+03   -.101E+03 0.498E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.253E-03 -.182E-03 0.753E-04
   0.521E+02 -.787E+02 0.100E+03   -.523E+02 0.988E+02 -.127E+03   0.240E+00 -.201E+02 0.272E+02   -.356E-04 -.955E-04 -.375E-03
   0.587E+02 -.779E+02 0.102E+03   -.583E+02 0.974E+02 -.130E+03   -.378E+00 -.195E+02 0.283E+02   -.362E-03 0.110E-03 0.135E-03
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.240E-01 -.196E+02 0.266E+02   -.129E-03 0.205E-05 0.277E-03
   -.443E+02 0.750E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.135E+01 0.193E+02 -.272E+02   -.215E-03 -.207E-04 -.308E-03
   -.452E+02 0.803E+02 -.828E+02   0.418E+02 -.995E+02 0.109E+03   0.336E+01 0.192E+02 -.258E+02   -.151E-03 -.179E-03 0.281E-03
   -.485E+02 0.757E+02 -.102E+03   0.478E+02 -.955E+02 0.131E+03   0.723E+00 0.198E+02 -.282E+02   -.194E-03 0.179E-03 0.123E-03
   0.417E+02 0.838E+02 0.101E+03   -.585E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.606E-04 -.205E-03 -.408E-03
   0.506E+02 0.689E+02 0.104E+03   -.668E+02 -.801E+02 -.129E+03   0.163E+02 0.111E+02 0.256E+02   -.265E-04 -.259E-02 0.744E-03
   0.456E+02 0.809E+02 0.974E+02   -.628E+02 -.910E+02 -.123E+03   0.172E+02 0.101E+02 0.260E+02   0.157E-04 -.224E-03 0.296E-03
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.913E+01 -.270E+02   0.194E-04 0.127E-04 -.388E-03
   -.499E+02 -.720E+02 -.994E+02   0.678E+02 0.810E+02 0.125E+03   -.179E+02 -.901E+01 -.253E+02   0.168E-03 -.110E-02 0.958E-04
   -.415E+02 -.818E+02 -.100E+03   0.591E+02 0.921E+02 0.128E+03   -.176E+02 -.103E+02 -.279E+02   -.169E-03 0.341E-03 -.295E-03
   -.653E+02 -.238E+02 -.315E+01   0.910E+02 0.429E+02 0.350E+01   -.257E+02 -.191E+02 -.339E+00   -.744E-04 0.329E-04 -.744E-04
   -.749E+02 -.248E+02 -.501E+01   0.101E+03 0.441E+02 0.630E+01   -.259E+02 -.194E+02 -.129E+01   0.135E-03 -.306E-03 0.553E-03
   -.656E+02 -.246E+02 -.129E+01   0.916E+02 0.434E+02 0.172E+01   -.260E+02 -.188E+02 -.422E+00   0.466E-05 0.276E-03 -.139E-03
   0.625E+02 0.250E+02 0.272E+01   -.884E+02 -.439E+02 -.308E+01   0.259E+02 0.189E+02 0.363E+00   -.221E-04 0.392E-04 -.296E-03
   0.756E+02 0.222E+02 0.388E+01   -.996E+02 -.433E+02 -.439E+01   0.241E+02 0.211E+02 0.509E+00   0.368E-03 -.413E-03 -.191E-03
   0.640E+02 0.231E+02 0.392E+00   -.897E+02 -.423E+02 -.340E+00   0.257E+02 0.191E+02 -.541E-01   -.495E-04 0.125E-03 0.335E-03
   0.523E+02 -.411E+02 -.318E+01   -.818E+02 0.538E+02 0.331E+01   0.295E+02 -.127E+02 -.126E+00   -.533E-05 -.971E-04 -.175E-03
   0.535E+02 -.331E+02 -.324E+01   -.829E+02 0.467E+02 0.303E+01   0.294E+02 -.135E+02 0.206E+00   -.295E-03 -.222E-03 0.359E-03
   0.511E+02 -.473E+02 0.182E+01   -.803E+02 0.604E+02 -.133E+01   0.293E+02 -.130E+02 -.505E+00   -.229E-03 -.347E-03 -.380E-03
   -.521E+02 0.474E+02 0.203E+01   0.812E+02 -.602E+02 -.257E+01   -.291E+02 0.127E+02 0.535E+00   -.119E-03 -.177E-03 -.270E-03
   -.596E+02 0.162E+02 0.606E+01   0.904E+02 -.265E+02 -.651E+01   -.308E+02 0.103E+02 0.466E+00   -.493E-03 -.124E-02 0.175E-03
   -.525E+02 0.428E+02 0.490E+00   0.819E+02 -.555E+02 -.592E+00   -.295E+02 0.128E+02 0.106E+00   -.608E-04 0.328E-04 0.483E-03
   0.111E+02 0.663E+02 0.175E+01   -.734E+01 -.981E+02 -.201E+01   -.375E+01 0.318E+02 0.261E+00   -.552E-04 -.600E-04 -.137E-03
   0.315E+01 0.682E+02 0.677E+01   0.169E+01 -.999E+02 -.714E+01   -.482E+01 0.317E+02 0.363E+00   0.663E-03 0.527E-04 0.224E-04
   0.998E+01 0.700E+02 0.373E+01   -.631E+01 -.102E+03 -.385E+01   -.366E+01 0.318E+02 0.111E+00   0.196E-03 -.232E-03 -.227E-03
   -.860E+01 -.705E+02 -.825E+01   0.511E+01 0.103E+03 0.905E+01   0.349E+01 -.321E+02 -.806E+00   -.555E-04 -.143E-03 -.258E-03
   0.762E+01 -.615E+02 -.146E+01   -.144E+02 0.930E+02 0.152E+01   0.675E+01 -.315E+02 -.559E-01   0.460E-03 0.117E-03 -.447E-04
   -.105E+02 -.662E+02 -.350E+01   0.676E+01 0.981E+02 0.397E+01   0.378E+01 -.319E+02 -.468E+00   -.732E-05 -.842E-04 0.473E-03
   -.859E+02 0.129E+02 0.292E+01   0.114E+03 0.186E+01 -.387E+01   -.285E+02 -.148E+02 0.947E+00   -.635E-04 0.762E-04 -.123E-03
   -.823E+02 0.362E+01 0.249E+02   0.110E+03 0.120E+02 -.287E+02   -.279E+02 -.156E+02 0.377E+01   -.488E-05 0.218E-04 0.304E-03
   -.874E+02 0.153E+02 0.146E+01   0.116E+03 -.359E+00 -.200E+01   -.285E+02 -.150E+02 0.548E+00   -.881E-04 0.139E-05 0.128E-04
   0.851E+02 -.139E+02 -.222E+01   -.114E+03 -.936E+00 0.186E+01   0.286E+02 0.148E+02 0.361E+00   -.174E-03 -.956E-04 -.863E-04
   0.637E+02 0.871E+01 -.146E+02   -.899E+02 -.253E+02 0.164E+02   0.262E+02 0.166E+02 -.182E+01   0.126E-03 -.257E-03 -.332E-03
   0.852E+02 -.128E+02 0.154E+01   -.114E+03 -.206E+01 -.184E+01   0.284E+02 0.148E+02 0.306E+00   -.793E-04 -.161E-04 0.504E-03
   0.323E+02 -.805E+02 0.385E+01   -.594E+02 0.978E+02 -.491E+01   0.270E+02 -.172E+02 0.106E+01   -.145E-03 -.682E-04 -.109E-03
   0.351E+02 -.739E+02 0.984E+01   -.624E+02 0.909E+02 -.128E+02   0.273E+02 -.169E+02 0.295E+01   -.515E-04 -.884E-04 0.375E-03
   0.323E+02 -.856E+02 0.372E+01   -.595E+02 0.103E+03 -.448E+01   0.272E+02 -.175E+02 0.775E+00   -.132E-03 -.127E-03 0.217E-03
   -.339E+02 0.837E+02 -.145E+01   0.611E+02 -.101E+03 0.949E+00   -.272E+02 0.176E+02 0.513E+00   -.146E-03 -.995E-04 0.554E-04
   -.526E+02 0.548E+02 -.214E+01   0.805E+02 -.685E+02 0.323E+01   -.279E+02 0.137E+02 -.110E+01   0.925E-04 0.172E-04 -.554E-03
   -.317E+02 0.803E+02 -.106E+01   0.587E+02 -.976E+02 0.106E+01   -.270E+02 0.172E+02 0.194E-02   -.996E-04 -.110E-03 0.424E-03
   0.552E+02 0.675E+02 -.309E+01   -.566E+02 -.996E+02 0.290E+01   0.143E+01 0.321E+02 0.202E+00   0.138E-03 -.126E-04 -.484E-04
   0.681E+02 0.715E+02 -.585E+01   -.710E+02 -.104E+03 0.621E+01   0.286E+01 0.323E+02 -.358E+00   -.433E-03 -.457E-03 0.683E-03
   0.559E+02 0.648E+02 -.313E+01   -.574E+02 -.969E+02 0.385E+01   0.151E+01 0.321E+02 -.700E+00   0.910E-04 -.820E-04 0.309E-03
   -.523E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.214E+01   -.253E-04 -.458E-04 -.232E-03
   -.431E+02 -.634E+02 0.159E+02   0.430E+02 0.948E+02 -.184E+02   0.832E-01 -.314E+02 0.247E+01   0.701E-05 -.763E-03 -.110E-02
   -.546E+02 -.684E+02 0.548E+01   0.560E+02 0.100E+03 -.638E+01   -.138E+01 -.321E+02 0.898E+00   0.178E-03 0.127E-04 0.307E-03
   -.119E+00 0.234E+00 0.294E+02   0.248E+00 0.140E+00 -.623E+02   -.131E+00 -.375E+00 0.329E+02   -.280E-05 -.564E-04 -.338E-03
   -.135E+02 -.313E+02 0.163E+02   0.217E+02 0.499E+02 -.420E+02   -.818E+01 -.185E+02 0.256E+02   0.928E-03 0.178E-02 -.316E-02
   0.205E+01 0.327E+01 0.464E+02   -.213E+01 -.310E+01 -.794E+02   0.808E-01 -.174E+00 0.329E+02   0.385E-04 0.521E-04 0.784E-03
   0.139E+00 -.969E+00 0.273E+02   0.377E+00 0.225E+01 -.600E+02   -.520E+00 -.128E+01 0.327E+02   -.424E-04 -.112E-03 0.427E-03
   0.317E+02 0.683E+02 -.665E+01   -.453E+02 -.106E+03 -.354E+01   0.136E+02 0.375E+02 0.101E+02   0.172E-02 0.381E-02 -.105E-02
   0.180E+00 0.347E+00 0.328E+02   -.219E+00 -.160E+00 -.656E+02   0.382E-01 -.187E+00 0.329E+02   -.156E-04 -.370E-04 0.157E-03
   0.106E+03 0.450E+02 0.599E+00   -.104E+03 -.459E+02 -.552E+00   -.191E+01 0.824E+00 -.444E-01   0.172E-03 -.159E-03 -.273E-03
   0.979E+02 0.335E+02 -.517E+01   -.959E+02 -.341E+02 0.473E+01   -.205E+01 0.626E+00 0.421E+00   -.826E-04 -.464E-03 0.622E-03
   0.111E+03 0.474E+02 0.155E+02   -.109E+03 -.482E+02 -.147E+02   -.183E+01 0.792E+00 -.749E+00   0.344E-03 -.258E-04 -.213E-03
   -.107E+03 -.474E+02 -.289E+01   0.105E+03 0.482E+02 0.248E+01   0.197E+01 -.779E+00 0.411E+00   0.203E-03 -.121E-03 -.285E-03
   -.108E+03 -.601E+02 -.182E+01   0.105E+03 0.592E+02 0.209E+01   0.264E+01 0.897E+00 -.281E+00   -.252E-03 -.760E-03 -.421E-04
   -.108E+03 -.473E+02 0.125E+02   0.106E+03 0.481E+02 -.120E+02   0.200E+01 -.780E+00 -.519E+00   0.250E-03 -.218E-03 0.477E-03
   -.960E+02 0.698E+02 0.214E+01   0.957E+02 -.677E+02 -.210E+01   0.334E+00 -.211E+01 -.389E-01   0.383E-04 0.203E-03 -.267E-03
   -.908E+02 0.593E+02 -.855E+01   0.906E+02 -.576E+02 0.745E+01   0.231E+00 -.176E+01 0.109E+01   -.290E-04 0.587E-03 0.482E-04
   -.974E+02 0.774E+02 0.217E+02   0.973E+02 -.754E+02 -.209E+02   0.104E+00 -.205E+01 -.756E+00   -.560E-04 0.274E-03 0.508E-05
   0.891E+02 -.735E+02 -.126E+01   -.888E+02 0.713E+02 0.101E+01   -.231E+00 0.213E+01 0.256E+00   -.127E-03 0.140E-03 -.238E-03
   0.116E+03 -.469E+02 -.109E+01   -.113E+03 0.449E+02 0.131E+01   -.282E+01 0.199E+01 -.225E+00   0.262E-04 0.668E-03 -.521E-03
   0.954E+02 -.696E+02 0.897E+01   -.951E+02 0.675E+02 -.847E+01   -.322E+00 0.211E+01 -.497E+00   -.160E-04 0.191E-03 0.597E-03
   -.109E+02 -.118E+03 0.321E+01   0.926E+01 0.117E+03 -.312E+01   0.161E+01 0.134E+01 -.939E-01   -.226E-03 -.110E-03 -.235E-03
   0.321E+01 -.107E+03 -.843E+01   -.432E+01 0.106E+03 0.763E+01   0.107E+01 0.147E+01 0.796E+00   0.273E-04 -.690E-04 -.147E-05
   -.818E+01 -.119E+03 0.252E+02   0.655E+01 0.118E+03 -.244E+02   0.164E+01 0.119E+01 -.810E+00   -.234E-03 -.236E-03 -.977E-04
   0.148E+02 0.112E+03 -.704E+01   -.131E+02 -.111E+03 0.656E+01   -.173E+01 -.129E+01 0.490E+00   -.154E-03 -.122E-03 -.175E-03
   -.377E+02 0.116E+03 -.488E+00   0.368E+02 -.113E+03 0.484E+00   0.852E+00 -.327E+01 0.709E-02   0.211E-03 0.112E-03 -.387E-03
   0.118E+02 0.117E+03 0.897E+01   -.102E+02 -.116E+03 -.848E+01   -.164E+01 -.132E+01 -.483E+00   -.235E-03 -.798E-04 0.620E-03
   0.232E+01 0.705E+01 -.646E+02   -.202E+01 -.702E+01 0.642E+02   -.296E+00 -.367E-01 0.467E+00   -.804E-04 -.179E-03 0.200E-03
   -.136E+02 0.120E+01 -.358E+02   0.132E+02 -.126E+01 0.366E+02   0.361E+00 0.495E-01 -.805E+00   0.121E-03 -.279E-03 -.116E-02
   0.190E+01 0.818E+00 -.502E+02   -.184E+01 -.806E+00 0.505E+02   -.608E-01 -.165E-01 -.376E+00   0.131E-05 -.644E-04 0.256E-03
   0.304E+01 0.153E+02 0.383E+02   -.293E+01 -.149E+02 -.391E+02   -.114E+00 -.345E+00 0.756E+00   -.990E-05 -.491E-04 0.626E-04
   0.307E+01 -.873E+01 0.662E+02   -.336E+01 0.873E+01 -.652E+02   0.279E+00 -.657E-02 -.913E+00   -.897E-04 -.853E-04 -.851E-03
   -.658E+00 -.551E+00 0.537E+02   0.665E+00 0.548E+00 -.536E+02   -.847E-02 0.400E-02 -.927E-01   0.564E-05 0.767E-04 0.204E-03
   0.476E+01 0.943E+00 -.626E+02   -.462E+01 -.951E+00 0.624E+02   -.141E+00 0.281E-02 0.216E+00   -.933E-05 -.132E-04 -.558E-03
   0.903E+01 -.198E+02 -.564E+02   -.934E+01 0.195E+02 0.557E+02   0.302E+00 0.276E+00 0.656E+00   0.666E-05 -.289E-03 0.734E-03
   0.291E+01 -.433E+00 -.402E+02   -.286E+01 0.431E+00 0.411E+02   -.520E-01 -.569E-02 -.896E+00   -.248E-04 0.412E-04 0.570E-03
   -.617E+01 0.338E+01 0.428E+02   0.611E+01 -.336E+01 -.433E+02   0.485E-01 -.221E-01 0.457E+00   -.711E-04 -.104E-04 -.496E-03
   -.150E+02 0.257E+02 0.376E+02   0.149E+02 -.255E+02 -.385E+02   0.346E-01 -.169E+00 0.937E+00   -.469E-04 -.235E-03 0.674E-03
   -.389E+01 -.143E+01 0.675E+02   0.378E+01 0.145E+01 -.669E+02   0.108E+00 -.207E-01 -.604E+00   0.433E-04 -.448E-04 0.528E-03
   0.103E+02 0.411E+02 0.445E+00   -.113E+02 -.404E+02 -.297E+00   0.101E+01 -.759E+00 -.147E+00   0.609E-05 0.217E-03 -.125E-03
   0.868E+01 0.337E+02 0.954E+01   -.982E+01 -.331E+02 -.948E+01   0.115E+01 -.609E+00 -.623E-01   -.214E-03 0.269E-03 0.488E-03
   0.849E+01 0.443E+02 -.647E+00   -.949E+01 -.434E+02 0.110E+01   0.100E+01 -.854E+00 -.454E+00   -.813E-04 0.392E-03 -.151E-03
   -.669E+01 -.431E+02 -.110E-01   0.768E+01 0.423E+02 -.120E+00   -.993E+00 0.829E+00 0.130E+00   0.281E-04 0.250E-03 -.135E-03
   -.200E+02 -.340E+02 -.337E+01   0.219E+02 0.329E+02 0.329E+01   -.180E+01 0.105E+01 0.914E-01   -.371E-03 0.333E-03 -.155E-03
   -.980E+01 -.411E+02 0.149E+01   0.108E+02 0.403E+02 -.110E+01   -.102E+01 0.761E+00 -.390E+00   0.146E-04 0.276E-03 0.254E-03
   -.410E+02 -.130E+02 0.538E+00   0.409E+02 0.117E+02 -.395E+00   0.177E+00 0.129E+01 -.140E+00   -.183E-03 -.655E-04 -.188E-03
   -.412E+02 -.131E+02 0.525E+01   0.410E+02 0.119E+02 -.563E+01   0.163E+00 0.122E+01 0.377E+00   0.364E-04 -.833E-04 0.361E-03
   -.435E+02 -.138E+02 -.939E+00   0.431E+02 0.126E+02 0.161E+01   0.342E+00 0.119E+01 -.666E+00   -.225E-03 -.175E-03 -.230E-03
   0.408E+02 0.143E+02 0.164E+01   -.406E+02 -.131E+02 -.164E+01   -.258E+00 -.125E+01 0.418E-02   -.146E-03 -.239E-04 -.162E-03
   0.491E+02 0.133E+01 0.979E-01   -.490E+02 0.816E+00 0.427E-02   -.715E-01 -.213E+01 -.107E+00   0.670E-04 -.288E-03 -.332E-04
   0.412E+02 0.122E+02 0.942E+00   -.410E+02 -.109E+02 -.617E+00   -.153E+00 -.129E+01 -.326E+00   -.248E-03 -.138E-03 0.310E-03
   0.316E+02 -.281E+02 -.123E+01   -.304E+02 0.286E+02 0.139E+01   -.115E+01 -.504E+00 -.156E+00   0.224E-03 -.843E-04 -.174E-03
   0.311E+02 -.251E+02 -.450E+01   -.305E+02 0.254E+02 0.399E+01   -.669E+00 -.279E+00 0.519E+00   0.242E-03 -.615E-04 0.158E-03
   0.321E+02 -.339E+02 0.233E+01   -.309E+02 0.343E+02 -.170E+01   -.123E+01 -.403E+00 -.639E+00   0.270E-03 -.121E-03 -.287E-04
   -.301E+02 0.281E+02 0.229E+00   0.288E+02 -.287E+02 -.342E+00   0.126E+01 0.603E+00 0.110E+00   0.198E-03 -.966E-04 -.911E-04
   -.193E+02 0.124E+02 0.927E+01   0.188E+02 -.135E+02 -.802E+01   0.556E+00 0.104E+01 -.123E+01   0.306E-03 0.792E-04 -.871E-04
   -.318E+02 0.288E+02 0.978E+00   0.306E+02 -.292E+02 -.525E+00   0.119E+01 0.481E+00 -.450E+00   0.258E-03 -.847E-04 0.255E-03
   0.119E+01 0.201E+01 -.751E+02   -.133E+01 -.230E+01 0.829E+02   0.130E+00 0.280E+00 -.784E+01   0.102E-04 0.677E-05 0.614E-04
   -.467E+01 -.150E+02 -.723E+02   0.573E+01 0.181E+02 0.797E+02   -.107E+01 -.306E+01 -.740E+01   0.756E-04 0.149E-03 -.385E-03
   -.117E+00 0.257E+00 -.753E+02   0.128E+00 -.295E+00 0.832E+02   -.117E-01 0.352E-01 -.785E+01   0.304E-06 -.552E-05 0.541E-04
   0.264E+00 0.778E+00 -.753E+02   -.301E+00 -.862E+00 0.831E+02   0.350E-01 0.808E-01 -.785E+01   0.309E-05 -.784E-05 -.638E-04
   -.975E+01 -.235E+02 0.474E+02   0.116E+02 0.286E+02 -.525E+02   -.180E+01 -.491E+01 0.509E+01   0.248E-04 -.184E-04 0.191E-03
   0.996E-01 0.904E+00 -.741E+02   -.984E-01 -.995E+00 0.820E+02   -.478E-02 0.841E-01 -.784E+01   0.970E-06 -.358E-05 0.225E-04
   0.135E+02 0.277E+02 -.618E+02   -.154E+02 -.319E+02 0.680E+02   0.194E+01 0.436E+01 -.622E+01   0.661E-05 -.327E-04 0.141E-03
 -----------------------------------------------------------------------------------------------
   -.230E+01 -.129E+02 -.125E+03   0.362E-12 -.242E-12 0.142E-13   0.230E+01 0.129E+02 0.125E+03   0.889E-03 -.521E-02 -.229E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84551      0.70598      0.42801        -0.001935      0.000695      0.001259
      2.69901      0.61716      7.40360         0.017193      0.005820     -0.011372
      2.84614      0.68747     14.24533         0.004564     -0.001775      0.005251
      1.89730      7.54477      6.38523         0.002328     -0.004428     -0.007850
      2.05048      7.56891     13.26857         0.017714     -0.002505     -0.004495
      1.89379      7.55913     20.20798         0.003919     -0.000193     -0.000300
      7.57126      2.12713      0.44147        -0.001830     -0.000799      0.002088
      7.69285      2.08707      7.41514        -0.010907      0.004482     -0.008769
      7.49642      2.12464     14.27211        -0.014941      0.005623      0.004934
     -2.66118      6.12990      6.35711        -0.013768     -0.002103     -0.001137
     -2.85653      6.22553     13.24113        -0.011182     -0.002692     -0.008871
     -2.71281      6.14292     20.19492        -0.005836     -0.000592     -0.001494
      3.95359      5.46797      0.42220        -0.000783     -0.005080     -0.001060
      3.95171      5.39701      7.32911        -0.008740     -0.030258     -0.005851
      3.93425      5.38203     14.22117        -0.004935     -0.027634     -0.013497
      0.84129      2.93554      6.42835        -0.002381     -0.004720     -0.005185
      0.77520      2.72185     13.34097        -0.001305      0.021573      0.011637
      0.83855      2.89315     20.22238         0.000976      0.004879      0.004304
      1.93956      7.62455      3.88933        -0.009171     -0.006039     -0.004364
      1.93105      7.55129     10.77743         0.022296      0.004907      0.001089
      1.92757      7.59247     17.70643        -0.004780     -0.000883      0.002808
      2.93123      0.74113      2.93040        -0.000647     -0.002424      0.003062
      3.00955      0.73874      9.88678         0.010625     -0.011676     -0.004275
      2.89858      0.69665     16.74727         0.003701     -0.008518      0.008271
     -2.71405      6.16359      3.85848         0.002362     -0.005453      0.000428
     -2.72424      6.16868     10.75304        -0.020129      0.005660     -0.005101
     -2.73704      6.15112     17.69201        -0.000170     -0.001856      0.001749
      7.46988      2.16976      2.94097        -0.003340     -0.002553      0.003818
      7.34823      2.20132      9.88617        -0.007392     -0.009799     -0.004327
      7.45894      2.15922     16.77032        -0.001928     -0.002897      0.010010
      0.83591      2.74350      3.92556        -0.004810     -0.004455     -0.001521
      0.75139      2.48132     10.89315        -0.002863     -0.064560      0.018299
      0.82012      2.81086     17.72364         0.000551     -0.003256      0.008360
      3.96990      5.43196      2.92437        -0.000950      0.003550      0.000641
      3.96578      5.43788      9.83982         0.003162     -0.020597     -0.002743
      3.95400      5.43673     16.73007         0.000377      0.018514     -0.006874
     -0.82914      4.04045      1.69440        -0.006701     -0.003349      0.004035
     -0.83599      4.03774      8.69151        -0.003464     -0.012108      0.007190
     -0.85430      4.02239     15.50519        -0.016119     -0.002767      0.004000
      5.64118      4.26951      5.10411        -0.009243     -0.006054     -0.003106
      5.65760      4.21920     12.00475         0.001674     -0.014979     -0.003322
      5.62612      4.25498     18.94176        -0.009564     -0.003627     -0.001085
      1.72272      5.54554      1.68219         0.002550     -0.005286      0.000806
      1.72212      5.56903      8.59691         0.003729     -0.006202      0.002830
      1.71058      5.51939     15.48740         0.005933     -0.012513     -0.006878
      3.07032      2.74909      5.15360         0.000368     -0.006040     -0.003498
      3.03285      2.66672     12.06418        -0.001437     -0.037664      0.009332
      3.06923      2.75594     18.94644         0.006387     -0.004816      0.004529
     -0.84746      7.01213      1.65946        -0.001464      0.003459     -0.000404
     -0.83486      7.00284      8.58357         0.016436      0.004160     -0.013565
     -0.86683      6.97794     15.46819         0.005611      0.002662     -0.004028
      5.67466      1.31213      5.17460        -0.002502      0.000463     -0.001129
      5.65708      1.25203     12.06324         0.009651      0.001924      0.005131
      5.64479      1.28811     18.96300        -0.001062      0.005576      0.005241
      5.04080      1.05063      1.62041         0.000575      0.000283      0.000601
      4.99151      1.06408      8.41972         0.010905      0.003713     -0.003060
      5.02608      1.01787     15.45060         0.006837     -0.000927      0.006215
     -0.23977      7.27887      5.11496        -0.001601     -0.002681      0.004669
     -0.15073      7.18814     12.11894         0.018082     -0.003111     -0.003791
     -0.24373      7.24928     18.92926         0.002639      0.000168      0.007202
      6.16294      3.85233      1.62559        -0.004381     -0.000692      0.002945
      6.16676      3.84529      8.45435        -0.005313      0.000422      0.002213
      6.13720      3.85556     15.46777        -0.011293      0.003265      0.014592
     -1.34813      4.43118      5.08353        -0.006735     -0.002010      0.008149
     -1.37412      4.53731     12.09031        -0.002593      0.009580     -0.015253
     -1.36644      4.44386     18.93191        -0.005646      0.000370      0.003131
      3.16389      3.42186      1.66021         0.000799     -0.003805      0.005903
      3.10457      3.40921      8.62784        -0.013920     -0.017202      0.010794
      3.14414      3.38983     15.51039         0.002858     -0.008944      0.021198
      1.62612      4.86920      5.05313        -0.003544     -0.006712     -0.001162
      1.52829      4.70050     11.95502         0.004606     -0.030068     -0.042670
      1.62779      4.87838     18.90950         0.002355     -0.003429     -0.000813
      0.01387      0.01440      1.90532        -0.000923     -0.001028      0.002149
      4.71600      8.16799      8.88539         0.006492      0.018976     -0.092729
      4.76804      8.27608     15.73267        -0.000320      0.000318      0.014599
      0.01138     -0.00309      5.37516        -0.004732     -0.005406      0.002494
      9.58337      0.07713     12.07843         0.035222      0.082558     -0.054925
      0.00627      0.01076     19.16712        -0.000334      0.000346      0.001948
      1.20502      2.08583      1.67213        -0.000923     -0.001467      0.002712
      1.12272      1.99591      8.57114         0.004596      0.001684     -0.018641
      1.20004      2.05544     15.56902         0.002230     -0.006653      0.009776
      3.58040      6.20959      5.09187        -0.004364     -0.005767      0.000752
      3.50599      6.02954     12.04445         0.008159      0.003518     -0.014664
      3.58473      6.20889     18.95367        -0.000120     -0.000770     -0.000251
      7.17234      0.01612      1.65951        -0.001088     -0.002191      0.001192
      7.11013      0.01640      8.52448         0.001946     -0.009329     -0.012122
      7.16637      0.00402     15.52889         0.002999     -0.001391      0.004154
      2.39263      0.01595      5.08992        -0.003760     -0.005056      0.002326
      2.64570     -0.01069     12.03983         0.004510     -0.003902     -0.000400
      2.40051      0.00565     18.96010         0.000274     -0.003219      0.003964
     -3.57045      6.21427      1.64807        -0.000650     -0.001121      0.001785
     -3.50534      6.19255      8.48390        -0.035906     -0.006475     -0.004545
      5.96131      6.21538     15.50869        -0.000442      0.002028     -0.000085
     -1.18700      2.06665      5.10776        -0.003591     -0.003787      0.003002
      8.01582      2.29209     12.06383        -0.040511      0.005795      0.002216
     -1.19191      2.08302     18.97046         0.000756      0.000758      0.005058
      0.03333      5.50035      6.82667        -0.002855     -0.006561      0.000578
      0.02178      5.46219     13.82759         0.004945     -0.017941     -0.005347
      0.01850      5.51839     20.68957         0.000227     -0.004316      0.003006
      4.74041      2.85659      6.79215        -0.005089     -0.001936     -0.000374
      4.73810      2.77069     13.79336        -0.005508     -0.001329      0.009900
      4.77337      2.78345     20.66432        -0.001228      0.001128      0.004865
      4.80108      2.75632      3.38322        -0.000680     -0.005250      0.001716
      4.76048      2.71918     10.25392        -0.004206     -0.009556     -0.002541
      4.79152      2.74693     17.25662         0.001495     -0.007846      0.006930
     -0.00112      5.56192      3.36392        -0.004547      0.000024      0.002538
     -0.00386      5.58591     10.27804        -0.003591      0.007196     -0.008755
     -0.01101      5.52802     17.23501        -0.000417      0.000401     -0.000526
      3.68755      0.27043      1.65876        -0.000406     -0.010334      0.001375
      3.66316      0.25503      8.56039         0.012462     -0.011044     -0.008584
      3.67311      0.23842     15.48712         0.005530     -0.019892     -0.001441
      1.11848      8.04969      5.13678        -0.002929     -0.013861     -0.001343
      1.18507      8.00162     12.05984         0.017399     -0.013331      0.003210
      1.10964      8.02972     18.95637         0.000968     -0.015343      0.003121
      7.51418      3.06930      1.67565         0.004805      0.003808      0.003506
      7.51041      3.06663      8.59966         0.001199      0.001648     -0.001315
      7.48092      3.06371     15.51568         0.006972      0.013797      0.002939
     -2.69229      5.22543      5.09438         0.003503      0.003189      0.002607
     -2.75556      5.27886     12.02191         0.000727      0.009023     -0.004643
     -2.71868      5.22692     18.94416         0.008685      0.007682     -0.000475
      3.16738      4.98425      1.67338        -0.008789      0.002332      0.002350
      3.15129      4.97157      8.59063        -0.013008     -0.009980      0.006270
      3.15308      4.95123     15.50053        -0.016501     -0.000963     -0.008005
      1.62283      3.30818      5.13600        -0.010320     -0.000371     -0.002499
      1.55569      3.13954     12.06629        -0.009804     -0.017301      0.011327
      1.62473      3.31681     18.95580        -0.012157      0.004503      0.002489
     -4.78071      8.23394      6.35292        -0.008649     -0.007951      0.005318
      0.17042      0.47628     12.96678        -0.000965      0.036392      0.005363
      0.00772      0.00606     20.14621        -0.001108     -0.002797     -0.002421
      0.00957      0.00397      2.88363        -0.002415     -0.002729     -0.002223
      0.28616      0.78148     11.40806         0.057974      0.167076      0.043388
      4.76893      8.26629     16.71228        -0.003654     -0.006526      0.014499
      4.47472      7.62306      9.66152         0.071958      0.181522      0.037563
 -----------------------------------------------------------------------------------
    total drift:                                0.000499     -0.003966     -0.002097


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.55367182 eV

  energy  without entropy=     -941.55367182  energy(sigma->0) =     -941.55367182
 
 d Force = 0.4101587E-02[ 0.402E-02, 0.418E-02]  d Energy = 0.4112988E-02-0.114E-04
 d Force =-0.3258130E+00[-0.327E+00,-0.324E+00]  d Ewald  =-0.3258102E+00-0.277E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.79492     -4.46164     -0.30151
     -4.46164    -51.28409     -0.90126
     -0.30151     -0.90126    -49.00297
  FORCES: max atom, RMS     0.198845    0.030736
  FORCE total and by dimension    0.354460    0.181522
  Stress total and by dimension   86.336042   51.284094
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.606E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6707
 eigenvalue spectrum of G is  0.6707  0.6707


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.14 KBytes
  max/ min on nodes  :       5756.42       4786.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.92: real time    9.96


----------------------------------------- Iteration   63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4366938E-02  (-0.4639928E-01)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8753997 magnetization 

 Broyden mixing:
  rms(total) = 0.16624E-01    rms(broyden)= 0.16518E-01
  rms(prec ) = 0.16914E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.34752094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88518277
  PAW double counting   =    101759.35430404  -101755.65977267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.80266950
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55803877 eV

  energy without entropy =     -941.55803877  energy(sigma->0) =     -941.55803877


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1008777E-02  (-0.1170085E-02)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8754063 magnetization 

 Broyden mixing:
  rms(total) = 0.77944E-02    rms(broyden)= 0.77728E-02
  rms(prec ) = 0.81349E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9984
  0.9984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.37298973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88664181
  PAW double counting   =    101760.10103539  -101756.40542519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.78074736
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55904754 eV

  energy without entropy =     -941.55904754  energy(sigma->0) =     -941.55904754


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5039
 total energy-change (2. order) : 0.1007605E-03  (-0.3254819E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8753746 magnetization 

 Broyden mixing:
  rms(total) = 0.46693E-02    rms(broyden)= 0.46668E-02
  rms(prec ) = 0.48867E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6381
  1.0088  2.2674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.38807766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88735291
  PAW double counting   =    101760.12761529  -101756.43129707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.76697778
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55894678 eV

  energy without entropy =     -941.55894678  energy(sigma->0) =     -941.55894678


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4192
 total energy-change (2. order) : 0.1436649E-04  (-0.2697017E-04)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8753359 magnetization 

 Broyden mixing:
  rms(total) = 0.13677E-02    rms(broyden)= 0.13656E-02
  rms(prec ) = 0.14560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4046
  2.2350  0.9895  0.9895

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.40578535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88805520
  PAW double counting   =    101760.08735484  -101756.39018507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.75080956
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55893242 eV

  energy without entropy =     -941.55893242  energy(sigma->0) =     -941.55893242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5348
 total energy-change (2. order) : 0.7259921E-05  (-0.1838835E-05)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8753161 magnetization 

 Broyden mixing:
  rms(total) = 0.54968E-03    rms(broyden)= 0.54931E-03
  rms(prec ) = 0.58023E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3882
  2.3540  1.1253  1.1253  0.9481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.40613065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88808219
  PAW double counting   =    101760.06600702  -101756.36885696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.75046428
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55892516 eV

  energy without entropy =     -941.55892516  energy(sigma->0) =     -941.55892516


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   63(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.04: real time    1.04

 eigenvalue-minimisations  :  3465
 total energy-change (2. order) :-0.3573950E-07  (-0.4552810E-06)
 number of electron     864.0000001 magnetization 
 augmentation part      122.8753161 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49552.05596295
  -Hartree energ DENC   =    -17305.40629480
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88808871
  PAW double counting   =    101760.03586090  -101756.33864632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.75037120
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55892519 eV

  energy without entropy =     -941.55892519  energy(sigma->0) =     -941.55892519


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2383       2 -71.5668       3 -71.5832       4 -71.3447       5 -71.8365
       6 -71.2547       7 -71.2259       8 -71.5425       9 -71.6449      10 -71.3610
      11 -71.7403      12 -71.2555      13 -71.2396      14 -71.5039      15 -71.6323
      16 -71.3207      17 -71.8212      18 -71.2551      19 -71.2948      20 -71.8337
      21 -71.3354      22 -71.2150      23 -71.6141      24 -71.4607      25 -71.3247
      26 -71.7645      27 -71.3258      28 -71.2053      29 -71.6746      30 -71.4795
      31 -71.2876      32 -72.0353      33 -71.3538      34 -71.2133      35 -71.6325
      36 -71.4721      37 -71.4518      38 -71.8115      39 -71.7798      40 -71.5664
      41 -72.0730      42 -71.5229      43 -71.4545      44 -71.7354      45 -71.7984
      46 -71.5722      47 -72.0224      48 -71.5289      49 -71.4621      50 -71.8094
      51 -71.7567      52 -71.5343      53 -72.1384      54 -71.5220      55 -71.4332
      56 -71.7923      57 -71.7212      58 -71.5174      59 -72.1840      60 -71.5031
      61 -71.4219      62 -71.7830      63 -71.7332      64 -71.5310      65 -72.0976
      66 -71.5024      67 -71.4310      68 -71.7168      69 -71.7507      70 -71.5321
      71 -72.1394      72 -71.5083      73 -70.9054      74 -71.2309      75 -71.1793
      76 -71.0048      77 -74.3270      78 -70.9701      79 -44.3161      80 -44.8342
      81 -44.5070      82 -44.4223      83 -45.2451      84 -44.3956      85 -44.3122
      86 -44.5958      87 -44.5747      88 -44.4243      89 -44.9971      90 -44.3734
      91 -44.3078      92 -44.6623      93 -44.5929      94 -44.4200      95 -45.1088
      96 -44.3706      97 -44.8728      98 -45.0513      99 -44.6513     100 -44.6836
     101 -45.0382     102 -44.5700     103 -44.6865     104 -45.1290     105 -44.7906
     106 -44.5830     107 -44.9994     108 -44.7340     109 -86.2713     110 -86.6248
     111 -86.5638     112 -86.3593     113 -86.9180     114 -86.3392     115 -86.2642
     116 -86.6339     117 -86.5875     118 -86.3763     119 -86.8456     120 -86.3374
     121 -86.2702     122 -86.5887     123 -86.5938     124 -86.3669     125 -86.9525
     126 -86.3454     127 -35.7156     128 -38.0081     129 -35.6800     130 -35.6330
     131 -37.4872     132 -35.8673     133 -36.0605
 
 
 
 E-fermi :   2.2777     XC(G=0): -10.0037     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3633      2.00000
      2     -36.2572      2.00000
      3     -36.2362      2.00000
      4     -36.1742      2.00000
      5     -36.1550      2.00000
      6     -36.1421      2.00000
      7     -36.1230      2.00000
      8     -35.9787      2.00000
      9     -35.9444      2.00000
     10     -35.9038      2.00000
     11     -35.8524      2.00000
     12     -35.8152      2.00000
     13     -35.7928      2.00000
     14     -35.7891      2.00000
     15     -35.7631      2.00000
     16     -35.7264      2.00000
     17     -35.7173      2.00000
     18     -35.7020      2.00000
     19     -35.7017      2.00000
     20     -35.6887      2.00000
     21     -35.6411      2.00000
     22     -35.5481      2.00000
     23     -35.5459      2.00000
     24     -35.5423      2.00000
     25     -35.5195      2.00000
     26     -35.4989      2.00000
     27     -35.4958      2.00000
     28     -35.4399      2.00000
     29     -35.4362      2.00000
     30     -35.4325      2.00000
     31     -19.0854      2.00000
     32     -18.6525      2.00000
     33     -18.5707      2.00000
     34     -18.4943      2.00000
     35     -18.3584      2.00000
     36     -18.3309      2.00000
     37     -18.3164      2.00000
     38     -18.2768      2.00000
     39     -18.2341      2.00000
     40     -18.2167      2.00000
     41     -18.1013      2.00000
     42     -18.0751      2.00000
     43     -18.0477      2.00000
     44     -18.0356      2.00000
     45     -18.0154      2.00000
     46     -18.0123      2.00000
     47     -17.9654      2.00000
     48     -17.8868      2.00000
     49     -17.8816      2.00000
     50     -17.6878      2.00000
     51     -17.6005      2.00000
     52     -17.5428      2.00000
     53     -17.5107      2.00000
     54     -17.5074      2.00000
     55     -17.4455      2.00000
     56     -17.4308      2.00000
     57     -17.3962      2.00000
     58     -17.3658      2.00000
     59     -17.3601      2.00000
     60     -17.3546      2.00000
     61     -17.3106      2.00000
     62     -17.2984      2.00000
     63     -17.2865      2.00000
     64     -17.2705      2.00000
     65     -17.2476      2.00000
     66     -17.2199      2.00000
     67     -17.2016      2.00000
     68     -17.1968      2.00000
     69     -17.1923      2.00000
     70     -17.1670      2.00000
     71     -17.1558      2.00000
     72     -17.1382      2.00000
     73     -17.1114      2.00000
     74     -17.1106      2.00000
     75     -17.0783      2.00000
     76     -17.0716      2.00000
     77     -17.0639      2.00000
     78     -17.0550      2.00000
     79     -17.0472      2.00000
     80     -17.0470      2.00000
     81     -17.0271      2.00000
     82     -17.0192      2.00000
     83     -17.0143      2.00000
     84     -16.9994      2.00000
     85     -16.9800      2.00000
     86     -16.9684      2.00000
     87     -16.9637      2.00000
     88     -16.9476      2.00000
     89     -16.9437      2.00000
     90     -16.9414      2.00000
     91     -16.9274      2.00000
     92     -16.9094      2.00000
     93     -16.9046      2.00000
     94     -16.8931      2.00000
     95     -16.8783      2.00000
     96     -16.8660      2.00000
     97     -16.8616      2.00000
     98     -16.8546      2.00000
     99     -16.8470      2.00000
    100     -16.8371      2.00000
    101     -16.8291      2.00000
    102     -16.8215      2.00000
    103     -16.8150      2.00000
    104     -16.7987      2.00000
    105     -16.7842      2.00000
    106     -16.7757      2.00000
    107     -16.7650      2.00000
    108     -16.7625      2.00000
    109     -16.7563      2.00000
    110     -16.7483      2.00000
    111     -16.7299      2.00000
    112     -16.7177      2.00000
    113     -16.6996      2.00000
    114     -16.6925      2.00000
    115     -16.6905      2.00000
    116     -16.6805      2.00000
    117     -16.6759      2.00000
    118     -16.6735      2.00000
    119     -16.6617      2.00000
    120     -16.6584      2.00000
    121     -16.6397      2.00000
    122     -16.6290      2.00000
    123     -16.6014      2.00000
    124     -16.5981      2.00000
    125     -16.5793      2.00000
    126     -16.5739      2.00000
    127     -16.5623      2.00000
    128     -16.5597      2.00000
    129     -16.5485      2.00000
    130     -16.5431      2.00000
    131     -16.5388      2.00000
    132     -16.4732      2.00000
    133     -16.4674      2.00000
    134     -16.4484      2.00000
    135     -16.4295      2.00000
    136     -16.4267      2.00000
    137     -16.4030      2.00000
    138     -16.3504      2.00000
    139     -16.3446      2.00000
    140     -15.7690      2.00000
    141     -15.7053      2.00000
    142     -15.6885      2.00000
    143     -15.6734      2.00000
    144     -15.5776      2.00000
    145     -15.5168      2.00000
    146     -15.4812      2.00000
    147     -15.4608      2.00000
    148     -15.4196      2.00000
    149     -15.4083      2.00000
    150     -15.3914      2.00000
    151     -15.3710      2.00000
    152     -15.3685      2.00000
    153     -15.3595      2.00000
    154     -15.3487      2.00000
    155     -15.3077      2.00000
    156     -15.2836      2.00000
    157     -15.2765      2.00000
    158     -15.2412      2.00000
    159     -15.2308      2.00000
    160     -15.1996      2.00000
    161     -15.1964      2.00000
    162     -15.1862      2.00000
    163     -15.1791      2.00000
    164     -15.1745      2.00000
    165     -15.1652      2.00000
    166     -15.1546      2.00000
    167     -15.1437      2.00000
    168     -15.1309      2.00000
    169     -15.1232      2.00000
    170     -15.0935      2.00000
    171     -15.0878      2.00000
    172     -15.0681      2.00000
    173     -15.0597      2.00000
    174     -15.0584      2.00000
    175     -15.0222      2.00000
    176     -14.9863      2.00000
    177     -14.9740      2.00000
    178     -14.9694      2.00000
    179     -14.9574      2.00000
    180     -14.9522      2.00000
    181     -14.9410      2.00000
    182     -14.9349      2.00000
    183     -14.9324      2.00000
    184     -14.9310      2.00000
    185     -14.8945      2.00000
    186     -14.8556      2.00000
    187     -14.8539      2.00000
    188     -14.8386      2.00000
    189     -14.8339      2.00000
    190     -14.8271      2.00000
    191     -14.7898      2.00000
    192     -14.7616      2.00000
    193     -14.7574      2.00000
    194     -14.7439      2.00000
    195     -14.7255      2.00000
    196     -14.5715      2.00000
    197     -14.5370      2.00000
    198     -14.4535      2.00000
    199      -6.7477      2.00000
    200      -5.5246      2.00000
    201      -5.2849      2.00000
    202      -5.2142      2.00000
    203      -5.1630      2.00000
    204      -5.1157      2.00000
    205      -4.9871      2.00000
    206      -4.9545      2.00000
    207      -4.9428      2.00000
    208      -4.9245      2.00000
    209      -4.9110      2.00000
    210      -4.8152      2.00000
    211      -4.7377      2.00000
    212      -4.7312      2.00000
    213      -4.6797      2.00000
    214      -4.6696      2.00000
    215      -4.6449      2.00000
    216      -4.5909      2.00000
    217      -4.5874      2.00000
    218      -3.6565      2.00000
    219      -3.3556      2.00000
    220      -3.3240      2.00000
    221      -3.2310      2.00000
    222      -3.1687      2.00000
    223      -3.0868      2.00000
    224      -3.0828      2.00000
    225      -3.0670      2.00000
    226      -3.0626      2.00000
    227      -3.0311      2.00000
    228      -3.0079      2.00000
    229      -2.9570      2.00000
    230      -2.9365      2.00000
    231      -2.9113      2.00000
    232      -2.8947      2.00000
    233      -2.8620      2.00000
    234      -2.8510      2.00000
    235      -2.8383      2.00000
    236      -2.8352      2.00000
    237      -2.8191      2.00000
    238      -2.8106      2.00000
    239      -2.7904      2.00000
    240      -2.7828      2.00000
    241      -2.7594      2.00000
    242      -2.7480      2.00000
    243      -2.7288      2.00000
    244      -2.7168      2.00000
    245      -2.6653      2.00000
    246      -2.6622      2.00000
    247      -2.6531      2.00000
    248      -2.6340      2.00000
    249      -2.6284      2.00000
    250      -2.6130      2.00000
    251      -2.6028      2.00000
    252      -2.5685      2.00000
    253      -2.5582      2.00000
    254      -2.5321      2.00000
    255      -2.5291      2.00000
    256      -2.5213      2.00000
    257      -2.4736      2.00000
    258      -2.4610      2.00000
    259      -2.4481      2.00000
    260      -2.4417      2.00000
    261      -2.3678      2.00000
    262      -2.3579      2.00000
    263      -2.3512      2.00000
    264      -2.3479      2.00000
    265      -2.3331      2.00000
    266      -2.3138      2.00000
    267      -2.2949      2.00000
    268      -2.2869      2.00000
    269      -2.2856      2.00000
    270      -2.2055      2.00000
    271      -2.1965      2.00000
    272      -2.1907      2.00000
    273      -2.1671      2.00000
    274      -2.1659      2.00000
    275      -2.1118      2.00000
    276      -1.9599      2.00000
    277      -1.6494      2.00000
    278      -1.6474      2.00000
    279      -1.3450      2.00000
    280      -1.2695      2.00000
    281      -1.1115      2.00000
    282      -1.0899      2.00000
    283      -1.0363      2.00000
    284      -1.0057      2.00000
    285      -0.9321      2.00000
    286      -0.9008      2.00000
    287      -0.8805      2.00000
    288      -0.8557      2.00000
    289      -0.8398      2.00000
    290      -0.8194      2.00000
    291      -0.7635      2.00000
    292      -0.7575      2.00000
    293      -0.7285      2.00000
    294      -0.7036      2.00000
    295      -0.6894      2.00000
    296      -0.6683      2.00000
    297      -0.6381      2.00000
    298      -0.6231      2.00000
    299      -0.6046      2.00000
    300      -0.5921      2.00000
    301      -0.5852      2.00000
    302      -0.5728      2.00000
    303      -0.5366      2.00000
    304      -0.5246      2.00000
    305      -0.5183      2.00000
    306      -0.5113      2.00000
    307      -0.4529      2.00000
    308      -0.4350      2.00000
    309      -0.4220      2.00000
    310      -0.4129      2.00000
    311      -0.4105      2.00000
    312      -0.3989      2.00000
    313      -0.3976      2.00000
    314      -0.3785      2.00000
    315      -0.3662      2.00000
    316      -0.3541      2.00000
    317      -0.3074      2.00000
    318      -0.2921      2.00000
    319      -0.2809      2.00000
    320      -0.2757      2.00000
    321      -0.2499      2.00000
    322      -0.2420      2.00000
    323      -0.2369      2.00000
    324      -0.2325      2.00000
    325      -0.1797      2.00000
    326      -0.1775      2.00000
    327      -0.1543      2.00000
    328      -0.1283      2.00000
    329      -0.1097      2.00000
    330      -0.1014      2.00000
    331      -0.0970      2.00000
    332      -0.0880      2.00000
    333      -0.0748      2.00000
    334      -0.0702      2.00000
    335      -0.0369      2.00000
    336      -0.0009      2.00000
    337       0.0058      2.00000
    338       0.0169      2.00000
    339       0.0862      2.00000
    340       0.1072      2.00000
    341       0.1169      2.00000
    342       0.1256      2.00000
    343       0.1416      2.00000
    344       0.1576      2.00000
    345       0.1917      2.00000
    346       0.2078      2.00000
    347       0.2203      2.00000
    348       0.2338      2.00000
    349       0.2557      2.00000
    350       0.2635      2.00000
    351       0.2768      2.00000
    352       0.2883      2.00000
    353       0.3034      2.00000
    354       0.3176      2.00000
    355       0.3703      2.00000
    356       0.3719      2.00000
    357       0.4014      2.00000
    358       0.4040      2.00000
    359       0.4196      2.00000
    360       0.4316      2.00000
    361       0.4444      2.00000
    362       0.4498      2.00000
    363       0.5196      2.00000
    364       0.5216      2.00000
    365       0.5689      2.00000
    366       0.6477      2.00000
    367       0.6505      2.00000
    368       0.7577      2.00000
    369       0.7769      2.00000
    370       0.8461      2.00000
    371       0.8833      2.00000
    372       0.8925      2.00000
    373       0.9261      2.00000
    374       0.9584      2.00000
    375       0.9839      2.00000
    376       1.0034      2.00000
    377       1.0293      2.00000
    378       1.0366      2.00000
    379       1.0462      2.00000
    380       1.0846      2.00000
    381       1.1025      2.00000
    382       1.1210      2.00000
    383       1.1342      2.00000
    384       1.1542      2.00000
    385       1.1601      2.00000
    386       1.1658      2.00000
    387       1.2072      2.00000
    388       1.2219      2.00000
    389       1.2372      2.00000
    390       1.2465      2.00000
    391       1.2544      2.00000
    392       1.2707      2.00000
    393       1.2841      2.00000
    394       1.2875      2.00000
    395       1.3290      2.00000
    396       1.3459      2.00000
    397       1.3716      2.00000
    398       1.3951      2.00000
    399       1.4245      2.00000
    400       1.4360      2.00000
    401       1.4425      2.00000
    402       1.4593      2.00000
    403       1.4677      2.00000
    404       1.4727      2.00000
    405       1.4791      2.00000
    406       1.4976      2.00000
    407       1.5057      2.00000
    408       1.5386      2.00000
    409       1.5611      2.00000
    410       1.5674      2.00000
    411       1.5751      2.00000
    412       1.5870      2.00000
    413       1.6000      2.00000
    414       1.6058      2.00000
    415       1.6479      2.00000
    416       1.6510      2.00000
    417       1.6619      2.00000
    418       1.6894      2.00000
    419       1.7117      2.00000
    420       1.7406      2.00000
    421       1.7515      2.00000
    422       1.7790      2.00000
    423       1.8000      2.00000
    424       1.8181      2.00000
    425       1.8281      2.00000
    426       1.8777      2.00000
    427       1.9109      2.00000
    428       1.9135      2.00000
    429       1.9211      2.00000
    430       1.9894      2.00000
    431       1.9918      2.00000
    432       2.0090      2.00000
    433       6.8175      0.00000
    434       7.5984      0.00000
    435       7.7356      0.00000
    436       8.0603      0.00000
    437       8.1364      0.00000
    438       8.1824      0.00000
    439       8.2102      0.00000
    440       8.4079      0.00000
    441       8.4652      0.00000
    442       8.4968      0.00000
    443       8.5409      0.00000
    444       8.5422      0.00000
    445       8.5484      0.00000
    446       8.5697      0.00000
    447       8.5953      0.00000
    448       8.6232      0.00000
    449       8.6611      0.00000
    450       8.6775      0.00000
    451       8.7147      0.00000
    452       8.7427      0.00000
    453       8.7573      0.00000
    454       8.7701      0.00000
    455       8.8396      0.00000
    456       8.8508      0.00000
    457       8.8574      0.00000
    458       8.8881      0.00000
    459       8.9154      0.00000
    460       8.9348      0.00000
    461       8.9391      0.00000
    462       8.9485      0.00000
    463       8.9519      0.00000
    464       8.9708      0.00000
    465       8.9895      0.00000
    466       9.0054      0.00000
    467       9.0310      0.00000
    468       9.0655      0.00000
    469       9.1022      0.00000
    470       9.1396      0.00000
    471       9.1496      0.00000
    472       9.1536      0.00000
    473       9.1717      0.00000
    474       9.2006      0.00000
    475       9.2145      0.00000
    476       9.2252      0.00000
    477       9.2575      0.00000
    478       9.2716      0.00000
    479       9.2834      0.00000
    480       9.2877      0.00000
    481       9.3051      0.00000
    482       9.3123      0.00000
    483       9.3279      0.00000
    484       9.3367      0.00000
    485       9.3649      0.00000
    486       9.3783      0.00000
    487       9.4029      0.00000
    488       9.4377      0.00000
    489       9.4407      0.00000
    490       9.4489      0.00000
    491       9.4615      0.00000
    492       9.4770      0.00000
    493       9.4917      0.00000
    494       9.4967      0.00000
    495       9.5130      0.00000
    496       9.5201      0.00000
    497       9.5315      0.00000
    498       9.5491      0.00000
    499       9.5854      0.00000
    500       9.5950      0.00000
    501       9.6000      0.00000
    502       9.6256      0.00000
    503       9.6313      0.00000
    504       9.6474      0.00000
    505       9.6619      0.00000
    506       9.6667      0.00000
    507       9.6782      0.00000
    508       9.6970      0.00000
    509       9.7069      0.00000
    510       9.7324      0.00000
    511       9.7439      0.00000
    512       9.7533      0.00000
    513       9.7655      0.00000
    514       9.7712      0.00000
    515       9.7960      0.00000
    516       9.8051      0.00000
    517       9.8142      0.00000
    518       9.8359      0.00000
    519       9.8500      0.00000
    520       9.8572      0.00000
    521       9.8752      0.00000
    522       9.8937      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3633      2.00000
      2     -36.2572      2.00000
      3     -36.2362      2.00000
      4     -36.1742      2.00000
      5     -36.1550      2.00000
      6     -36.1421      2.00000
      7     -36.1230      2.00000
      8     -35.9787      2.00000
      9     -35.9444      2.00000
     10     -35.9038      2.00000
     11     -35.8524      2.00000
     12     -35.8152      2.00000
     13     -35.7928      2.00000
     14     -35.7891      2.00000
     15     -35.7631      2.00000
     16     -35.7264      2.00000
     17     -35.7173      2.00000
     18     -35.7020      2.00000
     19     -35.7016      2.00000
     20     -35.6887      2.00000
     21     -35.6411      2.00000
     22     -35.5482      2.00000
     23     -35.5458      2.00000
     24     -35.5423      2.00000
     25     -35.5195      2.00000
     26     -35.4989      2.00000
     27     -35.4958      2.00000
     28     -35.4399      2.00000
     29     -35.4362      2.00000
     30     -35.4325      2.00000
     31     -19.0990      2.00000
     32     -18.6804      2.00000
     33     -18.5331      2.00000
     34     -18.4552      2.00000
     35     -18.3832      2.00000
     36     -18.3363      2.00000
     37     -18.3167      2.00000
     38     -18.2684      2.00000
     39     -18.2322      2.00000
     40     -18.1936      2.00000
     41     -18.1182      2.00000
     42     -18.0977      2.00000
     43     -18.0569      2.00000
     44     -18.0353      2.00000
     45     -18.0089      2.00000
     46     -17.9968      2.00000
     47     -17.9757      2.00000
     48     -17.9071      2.00000
     49     -17.8546      2.00000
     50     -17.6437      2.00000
     51     -17.6399      2.00000
     52     -17.5314      2.00000
     53     -17.5011      2.00000
     54     -17.4952      2.00000
     55     -17.4640      2.00000
     56     -17.4471      2.00000
     57     -17.3903      2.00000
     58     -17.3743      2.00000
     59     -17.3402      2.00000
     60     -17.3323      2.00000
     61     -17.3262      2.00000
     62     -17.3020      2.00000
     63     -17.2863      2.00000
     64     -17.2509      2.00000
     65     -17.2324      2.00000
     66     -17.2222      2.00000
     67     -17.2053      2.00000
     68     -17.1940      2.00000
     69     -17.1866      2.00000
     70     -17.1708      2.00000
     71     -17.1609      2.00000
     72     -17.1554      2.00000
     73     -17.1252      2.00000
     74     -17.1028      2.00000
     75     -17.0906      2.00000
     76     -17.0836      2.00000
     77     -17.0677      2.00000
     78     -17.0562      2.00000
     79     -17.0543      2.00000
     80     -17.0383      2.00000
     81     -17.0257      2.00000
     82     -17.0176      2.00000
     83     -17.0140      2.00000
     84     -16.9970      2.00000
     85     -16.9828      2.00000
     86     -16.9767      2.00000
     87     -16.9731      2.00000
     88     -16.9558      2.00000
     89     -16.9485      2.00000
     90     -16.9365      2.00000
     91     -16.9274      2.00000
     92     -16.9164      2.00000
     93     -16.9073      2.00000
     94     -16.8899      2.00000
     95     -16.8870      2.00000
     96     -16.8701      2.00000
     97     -16.8633      2.00000
     98     -16.8521      2.00000
     99     -16.8463      2.00000
    100     -16.8402      2.00000
    101     -16.8179      2.00000
    102     -16.8144      2.00000
    103     -16.8110      2.00000
    104     -16.7961      2.00000
    105     -16.7817      2.00000
    106     -16.7740      2.00000
    107     -16.7669      2.00000
    108     -16.7635      2.00000
    109     -16.7492      2.00000
    110     -16.7424      2.00000
    111     -16.7360      2.00000
    112     -16.7180      2.00000
    113     -16.7113      2.00000
    114     -16.7044      2.00000
    115     -16.6979      2.00000
    116     -16.6942      2.00000
    117     -16.6819      2.00000
    118     -16.6752      2.00000
    119     -16.6575      2.00000
    120     -16.6366      2.00000
    121     -16.6273      2.00000
    122     -16.6195      2.00000
    123     -16.6013      2.00000
    124     -16.5875      2.00000
    125     -16.5843      2.00000
    126     -16.5784      2.00000
    127     -16.5729      2.00000
    128     -16.5571      2.00000
    129     -16.5487      2.00000
    130     -16.5428      2.00000
    131     -16.5330      2.00000
    132     -16.4906      2.00000
    133     -16.4704      2.00000
    134     -16.4419      2.00000
    135     -16.4325      2.00000
    136     -16.4081      2.00000
    137     -16.3959      2.00000
    138     -16.3665      2.00000
    139     -16.3429      2.00000
    140     -15.7742      2.00000
    141     -15.7172      2.00000
    142     -15.6885      2.00000
    143     -15.6341      2.00000
    144     -15.5624      2.00000
    145     -15.5097      2.00000
    146     -15.4911      2.00000
    147     -15.4667      2.00000
    148     -15.4533      2.00000
    149     -15.4122      2.00000
    150     -15.3833      2.00000
    151     -15.3763      2.00000
    152     -15.3640      2.00000
    153     -15.3530      2.00000
    154     -15.3369      2.00000
    155     -15.3035      2.00000
    156     -15.2946      2.00000
    157     -15.2825      2.00000
    158     -15.2445      2.00000
    159     -15.2240      2.00000
    160     -15.2127      2.00000
    161     -15.2085      2.00000
    162     -15.1960      2.00000
    163     -15.1871      2.00000
    164     -15.1771      2.00000
    165     -15.1728      2.00000
    166     -15.1643      2.00000
    167     -15.1462      2.00000
    168     -15.1363      2.00000
    169     -15.1138      2.00000
    170     -15.0930      2.00000
    171     -15.0750      2.00000
    172     -15.0716      2.00000
    173     -15.0506      2.00000
    174     -15.0420      2.00000
    175     -15.0335      2.00000
    176     -15.0137      2.00000
    177     -15.0043      2.00000
    178     -14.9849      2.00000
    179     -14.9776      2.00000
    180     -14.9580      2.00000
    181     -14.9326      2.00000
    182     -14.9209      2.00000
    183     -14.9151      2.00000
    184     -14.8959      2.00000
    185     -14.8849      2.00000
    186     -14.8674      2.00000
    187     -14.8554      2.00000
    188     -14.8460      2.00000
    189     -14.8245      2.00000
    190     -14.7940      2.00000
    191     -14.7861      2.00000
    192     -14.7706      2.00000
    193     -14.7545      2.00000
    194     -14.7301      2.00000
    195     -14.7135      2.00000
    196     -14.5592      2.00000
    197     -14.5266      2.00000
    198     -14.4570      2.00000
    199      -6.7490      2.00000
    200      -5.4449      2.00000
    201      -5.3285      2.00000
    202      -5.2332      2.00000
    203      -5.0942      2.00000
    204      -5.0745      2.00000
    205      -5.0015      2.00000
    206      -4.9771      2.00000
    207      -4.9571      2.00000
    208      -4.9299      2.00000
    209      -4.8819      2.00000
    210      -4.8009      2.00000
    211      -4.7921      2.00000
    212      -4.7486      2.00000
    213      -4.7014      2.00000
    214      -4.6774      2.00000
    215      -4.6619      2.00000
    216      -4.6028      2.00000
    217      -4.5357      2.00000
    218      -3.7836      2.00000
    219      -3.4424      2.00000
    220      -3.3949      2.00000
    221      -3.2712      2.00000
    222      -3.1981      2.00000
    223      -3.1437      2.00000
    224      -3.1130      2.00000
    225      -3.1016      2.00000
    226      -3.0840      2.00000
    227      -3.0521      2.00000
    228      -3.0155      2.00000
    229      -2.9823      2.00000
    230      -2.9652      2.00000
    231      -2.9567      2.00000
    232      -2.9389      2.00000
    233      -2.9323      2.00000
    234      -2.9058      2.00000
    235      -2.8616      2.00000
    236      -2.8211      2.00000
    237      -2.7902      2.00000
    238      -2.7806      2.00000
    239      -2.7736      2.00000
    240      -2.7590      2.00000
    241      -2.7345      2.00000
    242      -2.7262      2.00000
    243      -2.7220      2.00000
    244      -2.7022      2.00000
    245      -2.6865      2.00000
    246      -2.6717      2.00000
    247      -2.6574      2.00000
    248      -2.6328      2.00000
    249      -2.6267      2.00000
    250      -2.5909      2.00000
    251      -2.5881      2.00000
    252      -2.5767      2.00000
    253      -2.5663      2.00000
    254      -2.5375      2.00000
    255      -2.5138      2.00000
    256      -2.4922      2.00000
    257      -2.4812      2.00000
    258      -2.4454      2.00000
    259      -2.4427      2.00000
    260      -2.4015      2.00000
    261      -2.3828      2.00000
    262      -2.3713      2.00000
    263      -2.3421      2.00000
    264      -2.3359      2.00000
    265      -2.2844      2.00000
    266      -2.2690      2.00000
    267      -2.2487      2.00000
    268      -2.2183      2.00000
    269      -2.1986      2.00000
    270      -2.1967      2.00000
    271      -2.1740      2.00000
    272      -2.1448      2.00000
    273      -2.1182      2.00000
    274      -2.0856      2.00000
    275      -2.0389      2.00000
    276      -1.9578      2.00000
    277      -1.6675      2.00000
    278      -1.6431      2.00000
    279      -1.2070      2.00000
    280      -1.1281      2.00000
    281      -1.0868      2.00000
    282      -1.0709      2.00000
    283      -0.9882      2.00000
    284      -0.9849      2.00000
    285      -0.9563      2.00000
    286      -0.8613      2.00000
    287      -0.8467      2.00000
    288      -0.8335      2.00000
    289      -0.7963      2.00000
    290      -0.7800      2.00000
    291      -0.7587      2.00000
    292      -0.7384      2.00000
    293      -0.7262      2.00000
    294      -0.7098      2.00000
    295      -0.6928      2.00000
    296      -0.6767      2.00000
    297      -0.6596      2.00000
    298      -0.6434      2.00000
    299      -0.6147      2.00000
    300      -0.6089      2.00000
    301      -0.5954      2.00000
    302      -0.5617      2.00000
    303      -0.5514      2.00000
    304      -0.5425      2.00000
    305      -0.5159      2.00000
    306      -0.4912      2.00000
    307      -0.4674      2.00000
    308      -0.4633      2.00000
    309      -0.4413      2.00000
    310      -0.4254      2.00000
    311      -0.3964      2.00000
    312      -0.3729      2.00000
    313      -0.3647      2.00000
    314      -0.3613      2.00000
    315      -0.3471      2.00000
    316      -0.3330      2.00000
    317      -0.3042      2.00000
    318      -0.3002      2.00000
    319      -0.2910      2.00000
    320      -0.2834      2.00000
    321      -0.2594      2.00000
    322      -0.2362      2.00000
    323      -0.2269      2.00000
    324      -0.2234      2.00000
    325      -0.2167      2.00000
    326      -0.1987      2.00000
    327      -0.1767      2.00000
    328      -0.1582      2.00000
    329      -0.1504      2.00000
    330      -0.1320      2.00000
    331      -0.1181      2.00000
    332      -0.1130      2.00000
    333      -0.0755      2.00000
    334      -0.0659      2.00000
    335      -0.0480      2.00000
    336      -0.0106      2.00000
    337       0.0097      2.00000
    338       0.0143      2.00000
    339       0.0382      2.00000
    340       0.0444      2.00000
    341       0.0646      2.00000
    342       0.0857      2.00000
    343       0.0940      2.00000
    344       0.1180      2.00000
    345       0.1543      2.00000
    346       0.1731      2.00000
    347       0.2012      2.00000
    348       0.2191      2.00000
    349       0.2342      2.00000
    350       0.2387      2.00000
    351       0.2584      2.00000
    352       0.2805      2.00000
    353       0.3055      2.00000
    354       0.3341      2.00000
    355       0.3461      2.00000
    356       0.3769      2.00000
    357       0.4138      2.00000
    358       0.4244      2.00000
    359       0.4613      2.00000
    360       0.4746      2.00000
    361       0.4890      2.00000
    362       0.5310      2.00000
    363       0.5495      2.00000
    364       0.5630      2.00000
    365       0.6494      2.00000
    366       0.6803      2.00000
    367       0.6979      2.00000
    368       0.7147      2.00000
    369       0.7202      2.00000
    370       0.7846      2.00000
    371       0.8467      2.00000
    372       0.8752      2.00000
    373       0.9243      2.00000
    374       0.9518      2.00000
    375       0.9851      2.00000
    376       1.0182      2.00000
    377       1.0575      2.00000
    378       1.0782      2.00000
    379       1.0996      2.00000
    380       1.1040      2.00000
    381       1.1172      2.00000
    382       1.1304      2.00000
    383       1.1526      2.00000
    384       1.1628      2.00000
    385       1.2038      2.00000
    386       1.2172      2.00000
    387       1.2283      2.00000
    388       1.2479      2.00000
    389       1.2569      2.00000
    390       1.2577      2.00000
    391       1.2803      2.00000
    392       1.2875      2.00000
    393       1.2969      2.00000
    394       1.3176      2.00000
    395       1.3357      2.00000
    396       1.3513      2.00000
    397       1.3676      2.00000
    398       1.3888      2.00000
    399       1.3997      2.00000
    400       1.4159      2.00000
    401       1.4210      2.00000
    402       1.4408      2.00000
    403       1.4500      2.00000
    404       1.4699      2.00000
    405       1.4769      2.00000
    406       1.4858      2.00000
    407       1.4900      2.00000
    408       1.5109      2.00000
    409       1.5143      2.00000
    410       1.5420      2.00000
    411       1.5544      2.00000
    412       1.5703      2.00000
    413       1.5989      2.00000
    414       1.6021      2.00000
    415       1.6169      2.00000
    416       1.6266      2.00000
    417       1.6398      2.00000
    418       1.6532      2.00000
    419       1.6931      2.00000
    420       1.7047      2.00000
    421       1.7176      2.00000
    422       1.7412      2.00000
    423       1.7665      2.00000
    424       1.7809      2.00000
    425       1.7939      2.00000
    426       1.8140      2.00000
    427       1.8351      2.00000
    428       1.8797      2.00000
    429       1.9330      2.00000
    430       1.9623      2.00000
    431       1.9930      2.00000
    432       2.0449      2.00000
    433       7.2513      0.00000
    434       7.9343      0.00000
    435       7.9910      0.00000
    436       8.0775      0.00000
    437       8.0910      0.00000
    438       8.1710      0.00000
    439       8.2359      0.00000
    440       8.3334      0.00000
    441       8.3740      0.00000
    442       8.4499      0.00000
    443       8.4676      0.00000
    444       8.5172      0.00000
    445       8.5589      0.00000
    446       8.5727      0.00000
    447       8.5928      0.00000
    448       8.6058      0.00000
    449       8.6467      0.00000
    450       8.6872      0.00000
    451       8.7020      0.00000
    452       8.7323      0.00000
    453       8.7663      0.00000
    454       8.7976      0.00000
    455       8.8172      0.00000
    456       8.8322      0.00000
    457       8.8611      0.00000
    458       8.8789      0.00000
    459       8.9038      0.00000
    460       8.9139      0.00000
    461       8.9344      0.00000
    462       8.9778      0.00000
    463       8.9971      0.00000
    464       9.0122      0.00000
    465       9.0214      0.00000
    466       9.0362      0.00000
    467       9.0749      0.00000
    468       9.0945      0.00000
    469       9.1041      0.00000
    470       9.1259      0.00000
    471       9.1496      0.00000
    472       9.1630      0.00000
    473       9.1835      0.00000
    474       9.1913      0.00000
    475       9.2048      0.00000
    476       9.2172      0.00000
    477       9.2249      0.00000
    478       9.2580      0.00000
    479       9.2611      0.00000
    480       9.2702      0.00000
    481       9.2943      0.00000
    482       9.3121      0.00000
    483       9.3189      0.00000
    484       9.3351      0.00000
    485       9.3655      0.00000
    486       9.3728      0.00000
    487       9.3895      0.00000
    488       9.4026      0.00000
    489       9.4089      0.00000
    490       9.4125      0.00000
    491       9.4193      0.00000
    492       9.4400      0.00000
    493       9.4634      0.00000
    494       9.4690      0.00000
    495       9.4941      0.00000
    496       9.5175      0.00000
    497       9.5249      0.00000
    498       9.5403      0.00000
    499       9.5526      0.00000
    500       9.5637      0.00000
    501       9.5739      0.00000
    502       9.5976      0.00000
    503       9.6041      0.00000
    504       9.6130      0.00000
    505       9.6181      0.00000
    506       9.6457      0.00000
    507       9.6567      0.00000
    508       9.6691      0.00000
    509       9.6776      0.00000
    510       9.6900      0.00000
    511       9.6932      0.00000
    512       9.7060      0.00000
    513       9.7150      0.00000
    514       9.7280      0.00000
    515       9.7685      0.00000
    516       9.7820      0.00000
    517       9.8095      0.00000
    518       9.8119      0.00000
    519       9.8263      0.00000
    520       9.8405      0.00000
    521       9.8486      0.00000
    522       9.8827      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3633      2.00000
      2     -36.2572      2.00000
      3     -36.2362      2.00000
      4     -36.1742      2.00000
      5     -36.1550      2.00000
      6     -36.1421      2.00000
      7     -36.1230      2.00000
      8     -35.9787      2.00000
      9     -35.9444      2.00000
     10     -35.9038      2.00000
     11     -35.8524      2.00000
     12     -35.8152      2.00000
     13     -35.7928      2.00000
     14     -35.7891      2.00000
     15     -35.7631      2.00000
     16     -35.7264      2.00000
     17     -35.7173      2.00000
     18     -35.7020      2.00000
     19     -35.7016      2.00000
     20     -35.6887      2.00000
     21     -35.6411      2.00000
     22     -35.5482      2.00000
     23     -35.5458      2.00000
     24     -35.5423      2.00000
     25     -35.5195      2.00000
     26     -35.4989      2.00000
     27     -35.4958      2.00000
     28     -35.4399      2.00000
     29     -35.4362      2.00000
     30     -35.4325      2.00000
     31     -19.0977      2.00000
     32     -18.6698      2.00000
     33     -18.5663      2.00000
     34     -18.4370      2.00000
     35     -18.3739      2.00000
     36     -18.3394      2.00000
     37     -18.3306      2.00000
     38     -18.2576      2.00000
     39     -18.2314      2.00000
     40     -18.1966      2.00000
     41     -18.1254      2.00000
     42     -18.0976      2.00000
     43     -18.0477      2.00000
     44     -18.0291      2.00000
     45     -18.0111      2.00000
     46     -17.9938      2.00000
     47     -17.9792      2.00000
     48     -17.9181      2.00000
     49     -17.8498      2.00000
     50     -17.6291      2.00000
     51     -17.6243      2.00000
     52     -17.5643      2.00000
     53     -17.5007      2.00000
     54     -17.4714      2.00000
     55     -17.4490      2.00000
     56     -17.4400      2.00000
     57     -17.4073      2.00000
     58     -17.3930      2.00000
     59     -17.3547      2.00000
     60     -17.3359      2.00000
     61     -17.3211      2.00000
     62     -17.3077      2.00000
     63     -17.2661      2.00000
     64     -17.2494      2.00000
     65     -17.2436      2.00000
     66     -17.2244      2.00000
     67     -17.2113      2.00000
     68     -17.1987      2.00000
     69     -17.1911      2.00000
     70     -17.1787      2.00000
     71     -17.1706      2.00000
     72     -17.1334      2.00000
     73     -17.1179      2.00000
     74     -17.0989      2.00000
     75     -17.0886      2.00000
     76     -17.0733      2.00000
     77     -17.0675      2.00000
     78     -17.0547      2.00000
     79     -17.0489      2.00000
     80     -17.0433      2.00000
     81     -17.0324      2.00000
     82     -17.0171      2.00000
     83     -17.0061      2.00000
     84     -16.9995      2.00000
     85     -16.9870      2.00000
     86     -16.9784      2.00000
     87     -16.9718      2.00000
     88     -16.9655      2.00000
     89     -16.9510      2.00000
     90     -16.9431      2.00000
     91     -16.9352      2.00000
     92     -16.9232      2.00000
     93     -16.8949      2.00000
     94     -16.8835      2.00000
     95     -16.8768      2.00000
     96     -16.8728      2.00000
     97     -16.8609      2.00000
     98     -16.8514      2.00000
     99     -16.8423      2.00000
    100     -16.8314      2.00000
    101     -16.8224      2.00000
    102     -16.8151      2.00000
    103     -16.7998      2.00000
    104     -16.7973      2.00000
    105     -16.7842      2.00000
    106     -16.7833      2.00000
    107     -16.7737      2.00000
    108     -16.7590      2.00000
    109     -16.7578      2.00000
    110     -16.7460      2.00000
    111     -16.7409      2.00000
    112     -16.7300      2.00000
    113     -16.7095      2.00000
    114     -16.7011      2.00000
    115     -16.6981      2.00000
    116     -16.6950      2.00000
    117     -16.6818      2.00000
    118     -16.6638      2.00000
    119     -16.6566      2.00000
    120     -16.6358      2.00000
    121     -16.6257      2.00000
    122     -16.6188      2.00000
    123     -16.6001      2.00000
    124     -16.5907      2.00000
    125     -16.5810      2.00000
    126     -16.5749      2.00000
    127     -16.5702      2.00000
    128     -16.5560      2.00000
    129     -16.5495      2.00000
    130     -16.5430      2.00000
    131     -16.5305      2.00000
    132     -16.4932      2.00000
    133     -16.4712      2.00000
    134     -16.4443      2.00000
    135     -16.4338      2.00000
    136     -16.4044      2.00000
    137     -16.3955      2.00000
    138     -16.3702      2.00000
    139     -16.3403      2.00000
    140     -15.7594      2.00000
    141     -15.7093      2.00000
    142     -15.6809      2.00000
    143     -15.6440      2.00000
    144     -15.5672      2.00000
    145     -15.5148      2.00000
    146     -15.5102      2.00000
    147     -15.4748      2.00000
    148     -15.4250      2.00000
    149     -15.4114      2.00000
    150     -15.3917      2.00000
    151     -15.3847      2.00000
    152     -15.3706      2.00000
    153     -15.3497      2.00000
    154     -15.3292      2.00000
    155     -15.3182      2.00000
    156     -15.2919      2.00000
    157     -15.2736      2.00000
    158     -15.2447      2.00000
    159     -15.2319      2.00000
    160     -15.2187      2.00000
    161     -15.1977      2.00000
    162     -15.1931      2.00000
    163     -15.1812      2.00000
    164     -15.1787      2.00000
    165     -15.1734      2.00000
    166     -15.1620      2.00000
    167     -15.1526      2.00000
    168     -15.1358      2.00000
    169     -15.1106      2.00000
    170     -15.0984      2.00000
    171     -15.0834      2.00000
    172     -15.0681      2.00000
    173     -15.0509      2.00000
    174     -15.0430      2.00000
    175     -15.0281      2.00000
    176     -15.0061      2.00000
    177     -14.9988      2.00000
    178     -14.9886      2.00000
    179     -14.9745      2.00000
    180     -14.9570      2.00000
    181     -14.9351      2.00000
    182     -14.9238      2.00000
    183     -14.9103      2.00000
    184     -14.8971      2.00000
    185     -14.8915      2.00000
    186     -14.8663      2.00000
    187     -14.8548      2.00000
    188     -14.8415      2.00000
    189     -14.8303      2.00000
    190     -14.7898      2.00000
    191     -14.7864      2.00000
    192     -14.7674      2.00000
    193     -14.7598      2.00000
    194     -14.7299      2.00000
    195     -14.7133      2.00000
    196     -14.5598      2.00000
    197     -14.5264      2.00000
    198     -14.4570      2.00000
    199      -6.7486      2.00000
    200      -5.4228      2.00000
    201      -5.3122      2.00000
    202      -5.2832      2.00000
    203      -5.1008      2.00000
    204      -5.0669      2.00000
    205      -5.0029      2.00000
    206      -4.9608      2.00000
    207      -4.9537      2.00000
    208      -4.9352      2.00000
    209      -4.8830      2.00000
    210      -4.8006      2.00000
    211      -4.7912      2.00000
    212      -4.7480      2.00000
    213      -4.6988      2.00000
    214      -4.6753      2.00000
    215      -4.6648      2.00000
    216      -4.6053      2.00000
    217      -4.5362      2.00000
    218      -3.7086      2.00000
    219      -3.5051      2.00000
    220      -3.3893      2.00000
    221      -3.2729      2.00000
    222      -3.2431      2.00000
    223      -3.1534      2.00000
    224      -3.1339      2.00000
    225      -3.0917      2.00000
    226      -3.0733      2.00000
    227      -3.0424      2.00000
    228      -3.0128      2.00000
    229      -2.9876      2.00000
    230      -2.9786      2.00000
    231      -2.9673      2.00000
    232      -2.9588      2.00000
    233      -2.9125      2.00000
    234      -2.8934      2.00000
    235      -2.8745      2.00000
    236      -2.8144      2.00000
    237      -2.7995      2.00000
    238      -2.7888      2.00000
    239      -2.7589      2.00000
    240      -2.7377      2.00000
    241      -2.7298      2.00000
    242      -2.7226      2.00000
    243      -2.7151      2.00000
    244      -2.7023      2.00000
    245      -2.6962      2.00000
    246      -2.6831      2.00000
    247      -2.6588      2.00000
    248      -2.6476      2.00000
    249      -2.6192      2.00000
    250      -2.5993      2.00000
    251      -2.5915      2.00000
    252      -2.5603      2.00000
    253      -2.5513      2.00000
    254      -2.5437      2.00000
    255      -2.5142      2.00000
    256      -2.4969      2.00000
    257      -2.4760      2.00000
    258      -2.4462      2.00000
    259      -2.4399      2.00000
    260      -2.3931      2.00000
    261      -2.3879      2.00000
    262      -2.3753      2.00000
    263      -2.3391      2.00000
    264      -2.3312      2.00000
    265      -2.2965      2.00000
    266      -2.2727      2.00000
    267      -2.2329      2.00000
    268      -2.2126      2.00000
    269      -2.2052      2.00000
    270      -2.1794      2.00000
    271      -2.1719      2.00000
    272      -2.1399      2.00000
    273      -2.1205      2.00000
    274      -2.0876      2.00000
    275      -2.0383      2.00000
    276      -1.9581      2.00000
    277      -1.6428      2.00000
    278      -1.6403      2.00000
    279      -1.2041      2.00000
    280      -1.1540      2.00000
    281      -1.0932      2.00000
    282      -1.0758      2.00000
    283      -0.9977      2.00000
    284      -0.9647      2.00000
    285      -0.9387      2.00000
    286      -0.8944      2.00000
    287      -0.8532      2.00000
    288      -0.8306      2.00000
    289      -0.7961      2.00000
    290      -0.7823      2.00000
    291      -0.7526      2.00000
    292      -0.7282      2.00000
    293      -0.7281      2.00000
    294      -0.7190      2.00000
    295      -0.6857      2.00000
    296      -0.6674      2.00000
    297      -0.6538      2.00000
    298      -0.6463      2.00000
    299      -0.6294      2.00000
    300      -0.6158      2.00000
    301      -0.5903      2.00000
    302      -0.5640      2.00000
    303      -0.5434      2.00000
    304      -0.5371      2.00000
    305      -0.5338      2.00000
    306      -0.4930      2.00000
    307      -0.4776      2.00000
    308      -0.4579      2.00000
    309      -0.4481      2.00000
    310      -0.4248      2.00000
    311      -0.3919      2.00000
    312      -0.3891      2.00000
    313      -0.3752      2.00000
    314      -0.3583      2.00000
    315      -0.3392      2.00000
    316      -0.3210      2.00000
    317      -0.3098      2.00000
    318      -0.2965      2.00000
    319      -0.2862      2.00000
    320      -0.2700      2.00000
    321      -0.2638      2.00000
    322      -0.2409      2.00000
    323      -0.2324      2.00000
    324      -0.2248      2.00000
    325      -0.2083      2.00000
    326      -0.2037      2.00000
    327      -0.1729      2.00000
    328      -0.1568      2.00000
    329      -0.1468      2.00000
    330      -0.1352      2.00000
    331      -0.1139      2.00000
    332      -0.1019      2.00000
    333      -0.0761      2.00000
    334      -0.0644      2.00000
    335      -0.0326      2.00000
    336      -0.0109      2.00000
    337      -0.0031      2.00000
    338       0.0134      2.00000
    339       0.0331      2.00000
    340       0.0483      2.00000
    341       0.0662      2.00000
    342       0.0736      2.00000
    343       0.0829      2.00000
    344       0.1379      2.00000
    345       0.1610      2.00000
    346       0.1663      2.00000
    347       0.1959      2.00000
    348       0.2138      2.00000
    349       0.2284      2.00000
    350       0.2500      2.00000
    351       0.2555      2.00000
    352       0.2810      2.00000
    353       0.3086      2.00000
    354       0.3344      2.00000
    355       0.3402      2.00000
    356       0.3863      2.00000
    357       0.4056      2.00000
    358       0.4288      2.00000
    359       0.4510      2.00000
    360       0.4810      2.00000
    361       0.4889      2.00000
    362       0.5182      2.00000
    363       0.5505      2.00000
    364       0.5642      2.00000
    365       0.6456      2.00000
    366       0.6808      2.00000
    367       0.6959      2.00000
    368       0.7179      2.00000
    369       0.7252      2.00000
    370       0.7843      2.00000
    371       0.8693      2.00000
    372       0.9017      2.00000
    373       0.9331      2.00000
    374       0.9496      2.00000
    375       0.9935      2.00000
    376       1.0151      2.00000
    377       1.0500      2.00000
    378       1.0698      2.00000
    379       1.0870      2.00000
    380       1.1012      2.00000
    381       1.1113      2.00000
    382       1.1328      2.00000
    383       1.1639      2.00000
    384       1.1707      2.00000
    385       1.1864      2.00000
    386       1.2075      2.00000
    387       1.2357      2.00000
    388       1.2430      2.00000
    389       1.2537      2.00000
    390       1.2576      2.00000
    391       1.2733      2.00000
    392       1.2915      2.00000
    393       1.3062      2.00000
    394       1.3317      2.00000
    395       1.3439      2.00000
    396       1.3465      2.00000
    397       1.3686      2.00000
    398       1.3824      2.00000
    399       1.4054      2.00000
    400       1.4176      2.00000
    401       1.4241      2.00000
    402       1.4376      2.00000
    403       1.4442      2.00000
    404       1.4584      2.00000
    405       1.4676      2.00000
    406       1.4852      2.00000
    407       1.4947      2.00000
    408       1.5016      2.00000
    409       1.5180      2.00000
    410       1.5269      2.00000
    411       1.5564      2.00000
    412       1.5786      2.00000
    413       1.5893      2.00000
    414       1.6121      2.00000
    415       1.6170      2.00000
    416       1.6216      2.00000
    417       1.6391      2.00000
    418       1.6694      2.00000
    419       1.6883      2.00000
    420       1.7092      2.00000
    421       1.7235      2.00000
    422       1.7427      2.00000
    423       1.7578      2.00000
    424       1.7850      2.00000
    425       1.8018      2.00000
    426       1.8138      2.00000
    427       1.8337      2.00000
    428       1.8796      2.00000
    429       1.9313      2.00000
    430       1.9635      2.00000
    431       1.9935      2.00000
    432       2.0434      2.00000
    433       7.2629      0.00000
    434       7.8730      0.00000
    435       8.0077      0.00000
    436       8.0847      0.00000
    437       8.1174      0.00000
    438       8.1280      0.00000
    439       8.2786      0.00000
    440       8.3321      0.00000
    441       8.3743      0.00000
    442       8.4530      0.00000
    443       8.4625      0.00000
    444       8.5049      0.00000
    445       8.5139      0.00000
    446       8.5704      0.00000
    447       8.6201      0.00000
    448       8.6292      0.00000
    449       8.6634      0.00000
    450       8.6898      0.00000
    451       8.7420      0.00000
    452       8.7471      0.00000
    453       8.7598      0.00000
    454       8.7907      0.00000
    455       8.8189      0.00000
    456       8.8392      0.00000
    457       8.8766      0.00000
    458       8.8887      0.00000
    459       8.9112      0.00000
    460       8.9277      0.00000
    461       8.9348      0.00000
    462       8.9608      0.00000
    463       8.9684      0.00000
    464       9.0169      0.00000
    465       9.0221      0.00000
    466       9.0344      0.00000
    467       9.0600      0.00000
    468       9.0900      0.00000
    469       9.0981      0.00000
    470       9.1246      0.00000
    471       9.1398      0.00000
    472       9.1484      0.00000
    473       9.1621      0.00000
    474       9.1783      0.00000
    475       9.1938      0.00000
    476       9.2098      0.00000
    477       9.2248      0.00000
    478       9.2355      0.00000
    479       9.2660      0.00000
    480       9.2771      0.00000
    481       9.2992      0.00000
    482       9.3134      0.00000
    483       9.3267      0.00000
    484       9.3384      0.00000
    485       9.3522      0.00000
    486       9.3614      0.00000
    487       9.3724      0.00000
    488       9.3802      0.00000
    489       9.4026      0.00000
    490       9.4215      0.00000
    491       9.4362      0.00000
    492       9.4422      0.00000
    493       9.4606      0.00000
    494       9.4871      0.00000
    495       9.5072      0.00000
    496       9.5212      0.00000
    497       9.5297      0.00000
    498       9.5404      0.00000
    499       9.5471      0.00000
    500       9.5581      0.00000
    501       9.5769      0.00000
    502       9.5908      0.00000
    503       9.5990      0.00000
    504       9.6087      0.00000
    505       9.6242      0.00000
    506       9.6367      0.00000
    507       9.6512      0.00000
    508       9.6587      0.00000
    509       9.6773      0.00000
    510       9.6883      0.00000
    511       9.6938      0.00000
    512       9.7183      0.00000
    513       9.7263      0.00000
    514       9.7451      0.00000
    515       9.7509      0.00000
    516       9.7603      0.00000
    517       9.8103      0.00000
    518       9.8221      0.00000
    519       9.8351      0.00000
    520       9.8465      0.00000
    521       9.8605      0.00000
    522       9.8734      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3633      2.00000
      2     -36.2572      2.00000
      3     -36.2362      2.00000
      4     -36.1742      2.00000
      5     -36.1550      2.00000
      6     -36.1421      2.00000
      7     -36.1230      2.00000
      8     -35.9787      2.00000
      9     -35.9444      2.00000
     10     -35.9038      2.00000
     11     -35.8524      2.00000
     12     -35.8152      2.00000
     13     -35.7928      2.00000
     14     -35.7891      2.00000
     15     -35.7631      2.00000
     16     -35.7264      2.00000
     17     -35.7173      2.00000
     18     -35.7020      2.00000
     19     -35.7016      2.00000
     20     -35.6887      2.00000
     21     -35.6411      2.00000
     22     -35.5482      2.00000
     23     -35.5458      2.00000
     24     -35.5423      2.00000
     25     -35.5195      2.00000
     26     -35.4989      2.00000
     27     -35.4958      2.00000
     28     -35.4399      2.00000
     29     -35.4362      2.00000
     30     -35.4325      2.00000
     31     -19.0935      2.00000
     32     -18.6621      2.00000
     33     -18.5771      2.00000
     34     -18.4406      2.00000
     35     -18.3871      2.00000
     36     -18.3457      2.00000
     37     -18.2963      2.00000
     38     -18.2798      2.00000
     39     -18.2195      2.00000
     40     -18.2084      2.00000
     41     -18.1276      2.00000
     42     -18.0959      2.00000
     43     -18.0372      2.00000
     44     -18.0329      2.00000
     45     -18.0166      2.00000
     46     -18.0022      2.00000
     47     -17.9795      2.00000
     48     -17.9125      2.00000
     49     -17.8501      2.00000
     50     -17.6596      2.00000
     51     -17.5851      2.00000
     52     -17.5249      2.00000
     53     -17.4993      2.00000
     54     -17.4887      2.00000
     55     -17.4617      2.00000
     56     -17.4435      2.00000
     57     -17.3980      2.00000
     58     -17.3788      2.00000
     59     -17.3526      2.00000
     60     -17.3360      2.00000
     61     -17.3282      2.00000
     62     -17.3106      2.00000
     63     -17.2923      2.00000
     64     -17.2493      2.00000
     65     -17.2279      2.00000
     66     -17.2160      2.00000
     67     -17.2026      2.00000
     68     -17.2010      2.00000
     69     -17.1862      2.00000
     70     -17.1758      2.00000
     71     -17.1676      2.00000
     72     -17.1519      2.00000
     73     -17.1302      2.00000
     74     -17.1110      2.00000
     75     -17.1028      2.00000
     76     -17.0866      2.00000
     77     -17.0673      2.00000
     78     -17.0524      2.00000
     79     -17.0445      2.00000
     80     -17.0356      2.00000
     81     -17.0255      2.00000
     82     -17.0156      2.00000
     83     -17.0043      2.00000
     84     -16.9872      2.00000
     85     -16.9843      2.00000
     86     -16.9725      2.00000
     87     -16.9666      2.00000
     88     -16.9644      2.00000
     89     -16.9471      2.00000
     90     -16.9429      2.00000
     91     -16.9320      2.00000
     92     -16.9202      2.00000
     93     -16.9094      2.00000
     94     -16.8998      2.00000
     95     -16.8861      2.00000
     96     -16.8720      2.00000
     97     -16.8639      2.00000
     98     -16.8499      2.00000
     99     -16.8407      2.00000
    100     -16.8307      2.00000
    101     -16.8252      2.00000
    102     -16.8135      2.00000
    103     -16.8017      2.00000
    104     -16.7930      2.00000
    105     -16.7837      2.00000
    106     -16.7753      2.00000
    107     -16.7717      2.00000
    108     -16.7656      2.00000
    109     -16.7473      2.00000
    110     -16.7430      2.00000
    111     -16.7333      2.00000
    112     -16.7305      2.00000
    113     -16.7113      2.00000
    114     -16.7040      2.00000
    115     -16.7006      2.00000
    116     -16.6889      2.00000
    117     -16.6758      2.00000
    118     -16.6729      2.00000
    119     -16.6578      2.00000
    120     -16.6415      2.00000
    121     -16.6237      2.00000
    122     -16.6197      2.00000
    123     -16.6013      2.00000
    124     -16.5905      2.00000
    125     -16.5870      2.00000
    126     -16.5768      2.00000
    127     -16.5691      2.00000
    128     -16.5561      2.00000
    129     -16.5463      2.00000
    130     -16.5449      2.00000
    131     -16.5321      2.00000
    132     -16.4912      2.00000
    133     -16.4707      2.00000
    134     -16.4408      2.00000
    135     -16.4336      2.00000
    136     -16.4037      2.00000
    137     -16.3981      2.00000
    138     -16.3694      2.00000
    139     -16.3407      2.00000
    140     -15.7767      2.00000
    141     -15.7033      2.00000
    142     -15.6771      2.00000
    143     -15.6279      2.00000
    144     -15.5714      2.00000
    145     -15.5083      2.00000
    146     -15.5028      2.00000
    147     -15.4704      2.00000
    148     -15.4498      2.00000
    149     -15.4116      2.00000
    150     -15.3960      2.00000
    151     -15.3900      2.00000
    152     -15.3495      2.00000
    153     -15.3382      2.00000
    154     -15.3294      2.00000
    155     -15.3191      2.00000
    156     -15.3005      2.00000
    157     -15.2777      2.00000
    158     -15.2434      2.00000
    159     -15.2260      2.00000
    160     -15.2131      2.00000
    161     -15.2106      2.00000
    162     -15.1950      2.00000
    163     -15.1892      2.00000
    164     -15.1725      2.00000
    165     -15.1715      2.00000
    166     -15.1647      2.00000
    167     -15.1553      2.00000
    168     -15.1313      2.00000
    169     -15.1051      2.00000
    170     -15.0943      2.00000
    171     -15.0832      2.00000
    172     -15.0748      2.00000
    173     -15.0473      2.00000
    174     -15.0449      2.00000
    175     -15.0326      2.00000
    176     -15.0077      2.00000
    177     -14.9990      2.00000
    178     -14.9870      2.00000
    179     -14.9773      2.00000
    180     -14.9566      2.00000
    181     -14.9365      2.00000
    182     -14.9211      2.00000
    183     -14.9122      2.00000
    184     -14.8928      2.00000
    185     -14.8880      2.00000
    186     -14.8669      2.00000
    187     -14.8565      2.00000
    188     -14.8433      2.00000
    189     -14.8259      2.00000
    190     -14.7956      2.00000
    191     -14.7911      2.00000
    192     -14.7679      2.00000
    193     -14.7583      2.00000
    194     -14.7296      2.00000
    195     -14.7146      2.00000
    196     -14.5594      2.00000
    197     -14.5260      2.00000
    198     -14.4574      2.00000
    199      -6.7478      2.00000
    200      -5.4291      2.00000
    201      -5.3467      2.00000
    202      -5.2318      2.00000
    203      -5.0966      2.00000
    204      -5.0718      2.00000
    205      -4.9930      2.00000
    206      -4.9696      2.00000
    207      -4.9641      2.00000
    208      -4.9327      2.00000
    209      -4.8808      2.00000
    210      -4.7990      2.00000
    211      -4.7894      2.00000
    212      -4.7527      2.00000
    213      -4.7061      2.00000
    214      -4.6760      2.00000
    215      -4.6599      2.00000
    216      -4.6010      2.00000
    217      -4.5364      2.00000
    218      -3.6937      2.00000
    219      -3.4869      2.00000
    220      -3.3856      2.00000
    221      -3.2600      2.00000
    222      -3.2413      2.00000
    223      -3.1390      2.00000
    224      -3.1158      2.00000
    225      -3.0899      2.00000
    226      -3.0741      2.00000
    227      -3.0536      2.00000
    228      -3.0155      2.00000
    229      -2.9942      2.00000
    230      -2.9784      2.00000
    231      -2.9602      2.00000
    232      -2.9479      2.00000
    233      -2.9211      2.00000
    234      -2.8976      2.00000
    235      -2.8703      2.00000
    236      -2.8443      2.00000
    237      -2.8061      2.00000
    238      -2.7887      2.00000
    239      -2.7678      2.00000
    240      -2.7440      2.00000
    241      -2.7421      2.00000
    242      -2.7375      2.00000
    243      -2.7212      2.00000
    244      -2.7059      2.00000
    245      -2.6899      2.00000
    246      -2.6667      2.00000
    247      -2.6609      2.00000
    248      -2.6308      2.00000
    249      -2.6235      2.00000
    250      -2.5953      2.00000
    251      -2.5847      2.00000
    252      -2.5642      2.00000
    253      -2.5584      2.00000
    254      -2.5527      2.00000
    255      -2.5116      2.00000
    256      -2.4973      2.00000
    257      -2.4748      2.00000
    258      -2.4414      2.00000
    259      -2.4130      2.00000
    260      -2.4079      2.00000
    261      -2.3954      2.00000
    262      -2.3808      2.00000
    263      -2.3447      2.00000
    264      -2.3329      2.00000
    265      -2.3013      2.00000
    266      -2.2764      2.00000
    267      -2.2607      2.00000
    268      -2.2247      2.00000
    269      -2.2057      2.00000
    270      -2.1857      2.00000
    271      -2.1765      2.00000
    272      -2.1444      2.00000
    273      -2.1185      2.00000
    274      -2.0826      2.00000
    275      -2.0272      2.00000
    276      -1.9601      2.00000
    277      -1.6824      2.00000
    278      -1.6444      2.00000
    279      -1.2187      2.00000
    280      -1.1329      2.00000
    281      -1.0607      2.00000
    282      -1.0439      2.00000
    283      -1.0090      2.00000
    284      -0.9708      2.00000
    285      -0.9518      2.00000
    286      -0.8694      2.00000
    287      -0.8650      2.00000
    288      -0.8107      2.00000
    289      -0.8053      2.00000
    290      -0.7822      2.00000
    291      -0.7642      2.00000
    292      -0.7467      2.00000
    293      -0.7187      2.00000
    294      -0.7049      2.00000
    295      -0.6987      2.00000
    296      -0.6818      2.00000
    297      -0.6688      2.00000
    298      -0.6396      2.00000
    299      -0.6269      2.00000
    300      -0.6198      2.00000
    301      -0.6092      2.00000
    302      -0.5574      2.00000
    303      -0.5470      2.00000
    304      -0.5371      2.00000
    305      -0.5225      2.00000
    306      -0.4916      2.00000
    307      -0.4636      2.00000
    308      -0.4510      2.00000
    309      -0.4360      2.00000
    310      -0.4271      2.00000
    311      -0.3841      2.00000
    312      -0.3752      2.00000
    313      -0.3685      2.00000
    314      -0.3495      2.00000
    315      -0.3418      2.00000
    316      -0.3145      2.00000
    317      -0.3085      2.00000
    318      -0.2991      2.00000
    319      -0.2867      2.00000
    320      -0.2789      2.00000
    321      -0.2667      2.00000
    322      -0.2359      2.00000
    323      -0.2279      2.00000
    324      -0.2171      2.00000
    325      -0.2090      2.00000
    326      -0.2004      2.00000
    327      -0.1795      2.00000
    328      -0.1639      2.00000
    329      -0.1402      2.00000
    330      -0.1288      2.00000
    331      -0.1193      2.00000
    332      -0.1171      2.00000
    333      -0.0873      2.00000
    334      -0.0663      2.00000
    335      -0.0457      2.00000
    336      -0.0101      2.00000
    337       0.0055      2.00000
    338       0.0156      2.00000
    339       0.0440      2.00000
    340       0.0485      2.00000
    341       0.0705      2.00000
    342       0.0867      2.00000
    343       0.0963      2.00000
    344       0.1268      2.00000
    345       0.1544      2.00000
    346       0.1767      2.00000
    347       0.2003      2.00000
    348       0.2163      2.00000
    349       0.2214      2.00000
    350       0.2460      2.00000
    351       0.2551      2.00000
    352       0.2813      2.00000
    353       0.3059      2.00000
    354       0.3366      2.00000
    355       0.3492      2.00000
    356       0.3831      2.00000
    357       0.4092      2.00000
    358       0.4200      2.00000
    359       0.4502      2.00000
    360       0.4777      2.00000
    361       0.4951      2.00000
    362       0.5263      2.00000
    363       0.5497      2.00000
    364       0.5584      2.00000
    365       0.6469      2.00000
    366       0.6769      2.00000
    367       0.6870      2.00000
    368       0.7076      2.00000
    369       0.7229      2.00000
    370       0.8544      2.00000
    371       0.8691      2.00000
    372       0.8942      2.00000
    373       0.9320      2.00000
    374       0.9699      2.00000
    375       0.9817      2.00000
    376       1.0056      2.00000
    377       1.0403      2.00000
    378       1.0571      2.00000
    379       1.0688      2.00000
    380       1.0915      2.00000
    381       1.1077      2.00000
    382       1.1130      2.00000
    383       1.1647      2.00000
    384       1.1718      2.00000
    385       1.2048      2.00000
    386       1.2217      2.00000
    387       1.2249      2.00000
    388       1.2443      2.00000
    389       1.2486      2.00000
    390       1.2623      2.00000
    391       1.2735      2.00000
    392       1.2837      2.00000
    393       1.3050      2.00000
    394       1.3356      2.00000
    395       1.3387      2.00000
    396       1.3494      2.00000
    397       1.3715      2.00000
    398       1.3909      2.00000
    399       1.4038      2.00000
    400       1.4104      2.00000
    401       1.4179      2.00000
    402       1.4290      2.00000
    403       1.4367      2.00000
    404       1.4613      2.00000
    405       1.4757      2.00000
    406       1.4814      2.00000
    407       1.5050      2.00000
    408       1.5078      2.00000
    409       1.5246      2.00000
    410       1.5414      2.00000
    411       1.5565      2.00000
    412       1.5714      2.00000
    413       1.5995      2.00000
    414       1.6062      2.00000
    415       1.6156      2.00000
    416       1.6198      2.00000
    417       1.6483      2.00000
    418       1.6582      2.00000
    419       1.6920      2.00000
    420       1.7065      2.00000
    421       1.7166      2.00000
    422       1.7352      2.00000
    423       1.7645      2.00000
    424       1.7805      2.00000
    425       1.8004      2.00000
    426       1.8131      2.00000
    427       1.8373      2.00000
    428       1.8776      2.00000
    429       1.9335      2.00000
    430       1.9652      2.00000
    431       1.9923      2.00000
    432       2.0429      2.00000
    433       7.2003      0.00000
    434       7.9467      0.00000
    435       7.9728      0.00000
    436       8.0733      0.00000
    437       8.0936      0.00000
    438       8.1406      0.00000
    439       8.2837      0.00000
    440       8.3187      0.00000
    441       8.3903      0.00000
    442       8.4674      0.00000
    443       8.4897      0.00000
    444       8.5158      0.00000
    445       8.5561      0.00000
    446       8.5858      0.00000
    447       8.6013      0.00000
    448       8.6175      0.00000
    449       8.6578      0.00000
    450       8.6788      0.00000
    451       8.6927      0.00000
    452       8.7222      0.00000
    453       8.7465      0.00000
    454       8.8026      0.00000
    455       8.8214      0.00000
    456       8.8386      0.00000
    457       8.8588      0.00000
    458       8.8791      0.00000
    459       8.8973      0.00000
    460       8.9402      0.00000
    461       8.9638      0.00000
    462       8.9776      0.00000
    463       9.0024      0.00000
    464       9.0098      0.00000
    465       9.0207      0.00000
    466       9.0477      0.00000
    467       9.0527      0.00000
    468       9.0912      0.00000
    469       9.1010      0.00000
    470       9.1177      0.00000
    471       9.1393      0.00000
    472       9.1603      0.00000
    473       9.1853      0.00000
    474       9.1948      0.00000
    475       9.2150      0.00000
    476       9.2211      0.00000
    477       9.2285      0.00000
    478       9.2405      0.00000
    479       9.2480      0.00000
    480       9.2705      0.00000
    481       9.2798      0.00000
    482       9.2970      0.00000
    483       9.3267      0.00000
    484       9.3418      0.00000
    485       9.3561      0.00000
    486       9.3623      0.00000
    487       9.3657      0.00000
    488       9.3896      0.00000
    489       9.3971      0.00000
    490       9.4173      0.00000
    491       9.4176      0.00000
    492       9.4318      0.00000
    493       9.4713      0.00000
    494       9.4727      0.00000
    495       9.4995      0.00000
    496       9.5166      0.00000
    497       9.5348      0.00000
    498       9.5439      0.00000
    499       9.5640      0.00000
    500       9.5710      0.00000
    501       9.5782      0.00000
    502       9.5838      0.00000
    503       9.6029      0.00000
    504       9.6151      0.00000
    505       9.6273      0.00000
    506       9.6416      0.00000
    507       9.6593      0.00000
    508       9.6733      0.00000
    509       9.6935      0.00000
    510       9.7010      0.00000
    511       9.7054      0.00000
    512       9.7136      0.00000
    513       9.7261      0.00000
    514       9.7555      0.00000
    515       9.7586      0.00000
    516       9.7872      0.00000
    517       9.8012      0.00000
    518       9.8068      0.00000
    519       9.8286      0.00000
    520       9.8430      0.00000
    521       9.8621      0.00000
    522       9.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.333   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.036
  0.082  -0.105  -0.034  10.333   0.071   0.046 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.232  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16939.52771-16772.77468-15840.22165    30.98284   -11.98900   -54.00396
  Hartree  5566.29194  5645.92120  6093.19331    15.05926     3.43258   -24.17854
  E(xc)   -4053.85424 -4053.20778 -4048.92219     0.16726    -0.24284    -0.12719
  Local   -1905.47139 -2131.80856 -3451.56069   -38.81195    -2.25041    71.22583
  n-local -2183.63116 -2183.03756 -2199.85438     1.12127     1.01181    -0.49565
  augment  1164.24468  1163.00091  1165.15085    -0.63660     0.54129     0.53114
  Kinetic 15139.25635 15116.74016 15069.33475   -12.33080     8.60104     6.75589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78804   -51.26283   -48.97651    -4.44873    -0.89553    -0.29248
  in kB     -47.70851   -50.12854   -47.89281    -4.35030    -0.87571    -0.28601
  external pressure =      -48.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.366E+01 0.988E+02   -.113E+03 0.594E+01 -.125E+03   0.177E+02 -.960E+01 0.266E+02   -.282E-03 -.225E-03 0.342E-03
   0.983E+02 0.425E+00 0.103E+03   -.119E+03 0.710E+01 -.129E+03   0.204E+02 -.752E+01 0.264E+02   0.347E-03 0.195E-03 -.160E-05
   0.105E+03 0.603E+01 0.890E+02   -.123E+03 0.409E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.187E-03 -.957E-04 -.772E-03
   -.887E+02 0.378E+01 -.958E+02   0.105E+03 -.152E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.172E-03 -.264E-03 -.113E-03
   -.110E+03 0.174E+01 -.105E+03   0.129E+03 -.109E+02 0.132E+03   -.188E+02 0.921E+01 -.275E+02   0.311E-03 -.229E-03 -.736E-03
   -.891E+02 -.169E+01 -.102E+03   0.106E+03 -.884E+01 0.130E+03   -.168E+02 0.105E+02 -.275E+02   0.835E-04 -.266E-03 0.278E-03
   -.501E+02 0.788E+02 0.987E+02   0.510E+02 -.987E+02 -.125E+03   -.845E+00 0.199E+02 0.265E+02   0.234E-03 -.159E-04 0.329E-03
   -.572E+02 0.781E+02 0.103E+03   0.614E+02 -.989E+02 -.130E+03   -.419E+01 0.208E+02 0.269E+02   0.201E-04 0.807E-04 0.862E-04
   -.598E+02 0.896E+02 0.847E+02   0.600E+02 -.110E+03 -.110E+03   -.271E+00 0.203E+02 0.250E+02   -.469E-03 0.504E-03 -.101E-02
   0.411E+02 -.728E+02 -.941E+02   -.397E+02 0.925E+02 0.120E+03   -.143E+01 -.196E+02 -.264E+02   -.547E-03 -.401E-05 -.203E-03
   0.667E+02 -.859E+02 -.104E+03   -.692E+02 0.107E+03 0.132E+03   0.245E+01 -.207E+02 -.275E+02   0.704E-04 -.127E-03 -.862E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.565E+00 -.197E+02 -.274E+02   -.637E-04 0.107E-04 0.186E-03
   -.419E+02 -.821E+02 0.996E+02   0.587E+02 0.920E+02 -.127E+03   -.168E+02 -.996E+01 0.269E+02   -.118E-03 0.189E-04 0.267E-03
   -.376E+02 -.829E+02 0.100E+03   0.546E+02 0.923E+02 -.128E+03   -.171E+02 -.943E+01 0.276E+02   -.830E-04 -.891E-03 0.110E-04
   -.441E+02 -.908E+02 0.101E+03   0.612E+02 0.100E+03 -.127E+03   -.171E+02 -.917E+01 0.260E+02   -.471E-03 -.136E-02 -.109E-02
   0.392E+02 0.701E+02 -.106E+03   -.562E+02 -.777E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.285E-03 -.332E-03 0.260E-03
   0.528E+02 0.724E+02 -.100E+03   -.705E+02 -.808E+02 0.128E+03   0.177E+02 0.838E+01 -.279E+02   -.320E-04 0.735E-03 -.406E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.894E+01 -.278E+02   -.998E-04 0.439E-03 0.423E-03
   -.912E+02 -.491E+01 0.101E+03   0.109E+03 -.424E+01 -.128E+03   -.173E+02 0.914E+01 0.273E+02   -.462E-03 -.517E-03 -.470E-03
   -.982E+02 -.128E+01 0.101E+03   0.115E+03 -.851E+01 -.129E+03   -.164E+02 0.979E+01 0.287E+02   0.343E-03 0.232E-03 0.102E-02
   -.922E+02 -.111E+01 0.101E+03   0.109E+03 -.851E+01 -.128E+03   -.170E+02 0.962E+01 0.264E+02   -.206E-03 -.366E-03 -.173E-03
   0.853E+02 0.513E-01 -.103E+03   -.101E+03 0.105E+02 0.130E+03   0.161E+02 -.106E+02 -.273E+02   -.112E-03 -.401E-03 0.145E-04
   0.865E+02 -.315E+01 -.881E+02   -.101E+03 0.142E+02 0.115E+03   0.146E+02 -.111E+02 -.274E+02   0.225E-04 -.484E-03 0.907E-03
   0.849E+02 0.509E+01 -.103E+03   -.101E+03 0.496E+01 0.132E+03   0.164E+02 -.101E+02 -.281E+02   0.904E-04 -.511E-03 -.362E-03
   0.521E+02 -.787E+02 0.100E+03   -.523E+02 0.987E+02 -.127E+03   0.245E+00 -.201E+02 0.272E+02   0.305E-03 -.123E-03 -.177E-03
   0.587E+02 -.780E+02 0.102E+03   -.584E+02 0.975E+02 -.130E+03   -.354E+00 -.195E+02 0.283E+02   -.257E-03 0.137E-03 0.768E-03
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.777E-02 -.196E+02 0.266E+02   0.180E-03 -.120E-05 -.140E-03
   -.443E+02 0.751E+02 -.103E+03   0.429E+02 -.944E+02 0.130E+03   0.137E+01 0.194E+02 -.272E+02   0.564E-04 -.535E-04 0.796E-04
   -.453E+02 0.803E+02 -.829E+02   0.419E+02 -.995E+02 0.109E+03   0.338E+01 0.192E+02 -.258E+02   0.104E-03 -.361E-03 0.941E-03
   -.485E+02 0.757E+02 -.102E+03   0.478E+02 -.955E+02 0.130E+03   0.734E+00 0.198E+02 -.282E+02   0.387E-04 0.458E-04 -.155E-03
   0.417E+02 0.838E+02 0.101E+03   -.585E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.336E-03 -.666E-04 -.376E-03
   0.506E+02 0.686E+02 0.104E+03   -.669E+02 -.798E+02 -.129E+03   0.162E+02 0.111E+02 0.256E+02   -.317E-03 -.365E-02 0.147E-02
   0.456E+02 0.809E+02 0.976E+02   -.628E+02 -.910E+02 -.124E+03   0.172E+02 0.101E+02 0.260E+02   -.456E-04 0.905E-05 -.233E-04
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.912E+01 -.269E+02   -.166E-03 0.370E-03 -.706E-04
   -.499E+02 -.722E+02 -.996E+02   0.678E+02 0.812E+02 0.125E+03   -.179E+02 -.901E+01 -.253E+02   0.343E-04 -.130E-02 0.507E-03
   -.414E+02 -.818E+02 -.100E+03   0.591E+02 0.922E+02 0.128E+03   -.176E+02 -.103E+02 -.278E+02   -.209E-03 0.907E-03 -.819E-03
   -.653E+02 -.238E+02 -.309E+01   0.911E+02 0.430E+02 0.344E+01   -.258E+02 -.191E+02 -.339E+00   -.265E-03 0.129E-05 0.316E-03
   -.750E+02 -.249E+02 -.523E+01   0.101E+03 0.442E+02 0.654E+01   -.259E+02 -.194E+02 -.130E+01   0.159E-04 -.527E-03 0.102E-02
   -.657E+02 -.247E+02 -.121E+01   0.917E+02 0.436E+02 0.164E+01   -.260E+02 -.188E+02 -.423E+00   -.540E-03 0.108E-03 -.824E-03
   0.624E+02 0.250E+02 0.274E+01   -.883E+02 -.438E+02 -.311E+01   0.259E+02 0.188E+02 0.369E+00   -.299E-03 -.376E-04 -.302E-03
   0.755E+02 0.221E+02 0.375E+01   -.996E+02 -.432E+02 -.426E+01   0.240E+02 0.211E+02 0.500E+00   0.436E-03 -.697E-03 -.335E-04
   0.639E+02 0.230E+02 0.481E+00   -.896E+02 -.421E+02 -.431E+00   0.257E+02 0.191E+02 -.509E-01   -.498E-03 -.352E-04 0.979E-04
   0.524E+02 -.411E+02 -.312E+01   -.819E+02 0.538E+02 0.325E+01   0.295E+02 -.127E+02 -.125E+00   0.102E-03 -.251E-03 0.174E-03
   0.536E+02 -.332E+02 -.339E+01   -.830E+02 0.468E+02 0.318E+01   0.294E+02 -.136E+02 0.210E+00   -.182E-03 -.444E-03 0.760E-03
   0.512E+02 -.474E+02 0.193E+01   -.805E+02 0.605E+02 -.143E+01   0.293E+02 -.131E+02 -.508E+00   0.101E-03 -.745E-03 -.119E-02
   -.520E+02 0.474E+02 0.207E+01   0.811E+02 -.601E+02 -.261E+01   -.291E+02 0.127E+02 0.537E+00   -.481E-04 -.340E-03 -.276E-03
   -.596E+02 0.160E+02 0.595E+01   0.903E+02 -.263E+02 -.640E+01   -.308E+02 0.103E+02 0.459E+00   -.504E-03 -.187E-02 0.489E-03
   -.523E+02 0.427E+02 0.579E+00   0.817E+02 -.555E+02 -.681E+00   -.295E+02 0.127E+02 0.107E+00   0.264E-03 -.214E-03 0.309E-03
   0.111E+02 0.664E+02 0.183E+01   -.731E+01 -.983E+02 -.210E+01   -.375E+01 0.319E+02 0.265E+00   -.812E-04 0.812E-04 0.230E-03
   0.330E+01 0.683E+02 0.661E+01   0.154E+01 -.100E+03 -.700E+01   -.482E+01 0.317E+02 0.369E+00   0.923E-03 0.305E-03 0.228E-03
   0.993E+01 0.702E+02 0.393E+01   -.625E+01 -.102E+03 -.405E+01   -.367E+01 0.319E+02 0.118E+00   0.272E-03 0.120E-03 -.995E-03
   -.863E+01 -.704E+02 -.824E+01   0.514E+01 0.102E+03 0.905E+01   0.349E+01 -.321E+02 -.807E+00   -.513E-04 -.388E-04 -.276E-03
   0.777E+01 -.613E+02 -.158E+01   -.145E+02 0.927E+02 0.165E+01   0.676E+01 -.315E+02 -.661E-01   0.655E-03 0.363E-03 0.180E-03
   -.106E+02 -.661E+02 -.346E+01   0.682E+01 0.979E+02 0.393E+01   0.378E+01 -.318E+02 -.469E+00   -.449E-04 0.331E-03 0.300E-03
   -.859E+02 0.129E+02 0.300E+01   0.114E+03 0.185E+01 -.395E+01   -.285E+02 -.148E+02 0.952E+00   0.864E-04 -.183E-03 0.278E-03
   -.823E+02 0.366E+01 0.248E+02   0.110E+03 0.120E+02 -.285E+02   -.278E+02 -.157E+02 0.376E+01   0.167E-03 -.160E-03 0.586E-03
   -.873E+02 0.154E+02 0.154E+01   0.116E+03 -.417E+00 -.208E+01   -.285E+02 -.150E+02 0.539E+00   0.130E-03 -.195E-03 -.612E-03
   0.852E+02 -.138E+02 -.226E+01   -.114E+03 -.957E+00 0.191E+01   0.286E+02 0.148E+02 0.355E+00   -.827E-04 -.364E-03 -.904E-04
   0.638E+02 0.880E+01 -.147E+02   -.899E+02 -.254E+02 0.166E+02   0.262E+02 0.166E+02 -.182E+01   0.426E-03 -.509E-03 -.153E-03
   0.853E+02 -.127E+02 0.161E+01   -.114E+03 -.208E+01 -.191E+01   0.284E+02 0.148E+02 0.305E+00   0.134E-03 -.208E-03 0.418E-03
   0.323E+02 -.805E+02 0.391E+01   -.593E+02 0.977E+02 -.496E+01   0.270E+02 -.172E+02 0.106E+01   -.694E-04 0.233E-03 0.300E-03
   0.350E+02 -.740E+02 0.969E+01   -.622E+02 0.909E+02 -.126E+02   0.273E+02 -.169E+02 0.295E+01   -.314E-04 0.161E-03 0.690E-03
   0.323E+02 -.856E+02 0.377E+01   -.595E+02 0.103E+03 -.451E+01   0.272E+02 -.175E+02 0.760E+00   -.253E-03 0.202E-03 -.310E-03
   -.339E+02 0.837E+02 -.148E+01   0.611E+02 -.101E+03 0.981E+00   -.272E+02 0.176E+02 0.509E+00   -.177E-03 0.190E-03 0.119E-03
   -.527E+02 0.547E+02 -.216E+01   0.806E+02 -.684E+02 0.323E+01   -.279E+02 0.137E+02 -.109E+01   0.231E-03 0.324E-03 -.511E-03
   -.317E+02 0.804E+02 -.980E+00   0.588E+02 -.976E+02 0.980E+00   -.270E+02 0.173E+02 0.252E-02   -.106E-03 0.185E-03 0.301E-03
   0.551E+02 0.675E+02 -.305E+01   -.566E+02 -.995E+02 0.286E+01   0.141E+01 0.321E+02 0.201E+00   -.150E-03 -.860E-04 0.361E-03
   0.681E+02 0.714E+02 -.604E+01   -.710E+02 -.104E+03 0.641E+01   0.285E+01 0.323E+02 -.365E+00   -.886E-03 -.842E-03 0.113E-02
   0.559E+02 0.647E+02 -.318E+01   -.573E+02 -.968E+02 0.393E+01   0.149E+01 0.321E+02 -.733E+00   -.159E-03 -.275E-03 -.150E-03
   -.523E+02 -.669E+02 0.100E+02   0.537E+02 0.987E+02 -.122E+02   -.142E+01 -.319E+02 0.214E+01   -.316E-03 -.993E-04 -.303E-03
   -.431E+02 -.636E+02 0.160E+02   0.431E+02 0.950E+02 -.185E+02   0.629E-01 -.314E+02 0.251E+01   -.304E-03 -.123E-02 -.131E-02
   -.546E+02 -.685E+02 0.561E+01   0.560E+02 0.101E+03 -.652E+01   -.141E+01 -.321E+02 0.905E+00   -.560E-04 -.142E-03 0.103E-03
   -.118E+00 0.234E+00 0.295E+02   0.250E+00 0.142E+00 -.624E+02   -.133E+00 -.377E+00 0.329E+02   0.197E-04 -.877E-04 0.113E-03
   -.133E+02 -.308E+02 0.164E+02   0.214E+02 0.491E+02 -.423E+02   -.809E+01 -.183E+02 0.258E+02   0.132E-02 0.255E-02 -.424E-02
   0.206E+01 0.329E+01 0.466E+02   -.213E+01 -.311E+01 -.795E+02   0.760E-01 -.183E+00 0.329E+02   0.110E-03 0.545E-04 0.506E-03
   0.115E+00 -.969E+00 0.273E+02   0.407E+00 0.225E+01 -.601E+02   -.526E+00 -.129E+01 0.327E+02   -.556E-04 -.196E-03 0.386E-03
   0.321E+02 0.692E+02 -.649E+01   -.456E+02 -.107E+03 -.394E+01   0.136E+02 0.374E+02 0.104E+02   0.244E-02 0.541E-02 -.253E-02
   0.184E+00 0.343E+00 0.328E+02   -.221E+00 -.151E+00 -.657E+02   0.369E-01 -.192E+00 0.329E+02   0.361E-04 -.302E-04 0.156E-03
   0.106E+03 0.451E+02 0.725E+00   -.104E+03 -.459E+02 -.678E+00   -.191E+01 0.827E+00 -.458E-01   -.378E-03 0.168E-03 0.334E-03
   0.979E+02 0.333E+02 -.564E+01   -.958E+02 -.340E+02 0.519E+01   -.205E+01 0.640E+00 0.434E+00   -.563E-03 -.409E-03 0.139E-02
   0.111E+03 0.474E+02 0.156E+02   -.109E+03 -.482E+02 -.149E+02   -.183E+01 0.796E+00 -.753E+00   -.389E-04 0.510E-03 -.151E-02
   -.107E+03 -.474E+02 -.287E+01   0.105E+03 0.482E+02 0.246E+01   0.197E+01 -.777E+00 0.413E+00   -.224E-03 0.227E-03 -.223E-03
   -.108E+03 -.604E+02 -.210E+01   0.106E+03 0.595E+02 0.236E+01   0.264E+01 0.903E+00 -.274E+00   -.807E-03 -.465E-03 0.441E-03
   -.108E+03 -.473E+02 0.127E+02   0.106E+03 0.481E+02 -.122E+02   0.199E+01 -.776E+00 -.519E+00   -.269E-03 0.232E-03 0.191E-03
   -.960E+02 0.698E+02 0.225E+01   0.957E+02 -.677E+02 -.221E+01   0.334E+00 -.211E+01 -.394E-01   -.244E-04 -.537E-03 0.373E-03
   -.908E+02 0.594E+02 -.898E+01   0.906E+02 -.577E+02 0.787E+01   0.229E+00 -.177E+01 0.110E+01   -.607E-05 0.145E-03 0.507E-03
   -.974E+02 0.775E+02 0.219E+02   0.973E+02 -.754E+02 -.212E+02   0.104E+00 -.205E+01 -.760E+00   -.276E-03 -.499E-03 -.129E-02
   0.891E+02 -.734E+02 -.119E+01   -.889E+02 0.713E+02 0.941E+00   -.233E+00 0.212E+01 0.254E+00   -.226E-03 -.568E-03 -.933E-04
   0.116E+03 -.464E+02 -.131E+01   -.113E+03 0.444E+02 0.153E+01   -.281E+01 0.197E+01 -.223E+00   -.804E-04 0.107E-03 -.205E-03
   0.954E+02 -.697E+02 0.909E+01   -.951E+02 0.676E+02 -.859E+01   -.323E+00 0.211E+01 -.497E+00   -.168E-03 -.554E-03 0.316E-03
   -.109E+02 -.118E+03 0.332E+01   0.925E+01 0.117E+03 -.323E+01   0.162E+01 0.135E+01 -.944E-01   0.390E-03 0.172E-03 0.407E-03
   0.283E+01 -.107E+03 -.882E+01   -.395E+01 0.106E+03 0.802E+01   0.108E+01 0.147E+01 0.798E+00   0.595E-03 0.238E-03 0.476E-03
   -.814E+01 -.119E+03 0.256E+02   0.650E+01 0.118E+03 -.247E+02   0.164E+01 0.119E+01 -.818E+00   0.485E-03 -.529E-04 -.132E-02
   0.148E+02 0.112E+03 -.695E+01   -.131E+02 -.111E+03 0.646E+01   -.172E+01 -.129E+01 0.488E+00   0.350E-03 0.358E-05 0.715E-05
   -.380E+02 0.116E+03 -.703E+00   0.371E+02 -.113E+03 0.697E+00   0.865E+00 -.325E+01 0.899E-02   0.114E-02 0.434E-03 -.122E-03
   0.118E+02 0.117E+03 0.908E+01   -.102E+02 -.116E+03 -.860E+01   -.163E+01 -.131E+01 -.482E+00   0.539E-03 0.185E-03 0.409E-03
   0.239E+01 0.709E+01 -.648E+02   -.210E+01 -.706E+01 0.643E+02   -.294E+00 -.390E-01 0.470E+00   -.141E-03 -.109E-03 0.505E-03
   -.136E+02 0.105E+01 -.357E+02   0.133E+02 -.112E+01 0.365E+02   0.362E+00 0.520E-01 -.807E+00   0.107E-03 -.206E-03 -.159E-02
   0.192E+01 0.801E+00 -.501E+02   -.186E+01 -.789E+00 0.504E+02   -.612E-01 -.159E-01 -.374E+00   -.142E-04 -.103E-03 0.855E-03
   0.300E+01 0.153E+02 0.382E+02   -.289E+01 -.149E+02 -.390E+02   -.115E+00 -.345E+00 0.759E+00   -.173E-04 0.216E-04 0.419E-03
   0.311E+01 -.879E+01 0.662E+02   -.340E+01 0.879E+01 -.653E+02   0.280E+00 -.686E-02 -.916E+00   -.201E-03 -.994E-04 -.141E-02
   -.671E+00 -.559E+00 0.538E+02   0.678E+00 0.556E+00 -.537E+02   -.790E-02 0.394E-02 -.888E-01   -.681E-04 0.136E-03 0.918E-03
   0.476E+01 0.922E+00 -.625E+02   -.462E+01 -.930E+00 0.623E+02   -.141E+00 0.311E-02 0.214E+00   0.787E-05 -.343E-04 -.281E-03
   0.907E+01 -.199E+02 -.567E+02   -.938E+01 0.196E+02 0.560E+02   0.301E+00 0.276E+00 0.659E+00   -.150E-04 -.365E-03 0.157E-02
   0.296E+01 -.494E+00 -.400E+02   -.290E+01 0.491E+00 0.409E+02   -.528E-01 -.516E-02 -.900E+00   -.125E-03 0.943E-05 -.963E-03
   -.615E+01 0.341E+01 0.429E+02   0.610E+01 -.339E+01 -.434E+02   0.485E-01 -.229E-01 0.455E+00   -.161E-03 0.647E-04 -.306E-03
   -.149E+02 0.256E+02 0.373E+02   0.148E+02 -.255E+02 -.382E+02   0.326E-01 -.166E+00 0.935E+00   -.175E-04 -.345E-03 0.168E-02
   -.393E+01 -.142E+01 0.677E+02   0.382E+01 0.144E+01 -.671E+02   0.109E+00 -.215E-01 -.606E+00   0.584E-04 -.651E-04 -.107E-02
   0.103E+02 0.410E+02 0.514E+00   -.113E+02 -.403E+02 -.366E+00   0.101E+01 -.727E+00 -.152E+00   -.338E-04 -.570E-03 0.215E-03
   0.876E+01 0.337E+02 0.940E+01   -.990E+01 -.331E+02 -.934E+01   0.114E+01 -.583E+00 -.591E-01   -.199E-03 -.351E-03 0.752E-03
   0.850E+01 0.442E+02 -.596E+00   -.949E+01 -.434E+02 0.105E+01   0.999E+00 -.820E+00 -.442E+00   -.792E-04 -.503E-03 -.858E-03
   -.668E+01 -.432E+02 0.442E-02   0.767E+01 0.423E+02 -.137E+00   -.994E+00 0.856E+00 0.128E+00   -.498E-05 -.476E-03 -.110E-03
   -.200E+02 -.339E+02 -.349E+01   0.218E+02 0.328E+02 0.340E+01   -.180E+01 0.108E+01 0.970E-01   -.357E-03 -.313E-03 0.439E-04
   -.979E+01 -.412E+02 0.157E+01   0.108E+02 0.405E+02 -.118E+01   -.103E+01 0.806E+00 -.396E+00   0.316E-04 -.655E-03 0.122E-03
   -.409E+02 -.130E+02 0.597E+00   0.408E+02 0.117E+02 -.453E+00   0.153E+00 0.128E+01 -.144E+00   0.453E-03 0.318E-03 0.146E-03
   -.412E+02 -.132E+02 0.511E+01   0.410E+02 0.119E+02 -.549E+01   0.144E+00 0.121E+01 0.382E+00   0.601E-03 0.201E-03 0.657E-03
   -.434E+02 -.137E+02 -.916E+00   0.430E+02 0.126E+02 0.158E+01   0.310E+00 0.116E+01 -.654E+00   0.523E-03 0.400E-03 -.937E-03
   0.409E+02 0.144E+02 0.163E+01   -.406E+02 -.131E+02 -.163E+01   -.281E+00 -.126E+01 -.602E-04   0.400E-03 0.364E-03 -.115E-03
   0.491E+02 0.129E+01 0.205E-01   -.491E+02 0.851E+00 0.812E-01   -.875E-01 -.216E+01 -.102E+00   0.673E-03 0.608E-04 0.159E-03
   0.413E+02 0.123E+02 0.102E+01   -.411E+02 -.110E+02 -.699E+00   -.188E+00 -.132E+01 -.332E+00   0.493E-03 0.387E-03 0.150E-03
   0.315E+02 -.281E+02 -.116E+01   -.303E+02 0.286E+02 0.132E+01   -.112E+01 -.518E+00 -.162E+00   -.422E-03 0.292E-03 0.165E-03
   0.311E+02 -.252E+02 -.464E+01   -.304E+02 0.254E+02 0.413E+01   -.647E+00 -.293E+00 0.508E+00   -.319E-03 0.196E-03 0.466E-03
   0.320E+02 -.339E+02 0.239E+01   -.308E+02 0.343E+02 -.175E+01   -.119E+01 -.416E+00 -.627E+00   -.572E-03 0.200E-03 -.772E-03
   -.302E+02 0.281E+02 0.278E+00   0.289E+02 -.287E+02 -.391E+00   0.128E+01 0.592E+00 0.106E+00   -.382E-03 0.196E-03 -.450E-04
   -.193E+02 0.123E+02 0.925E+01   0.188E+02 -.133E+02 -.798E+01   0.568E+00 0.103E+01 -.125E+01   -.316E-03 0.219E-03 0.196E-03
   -.320E+02 0.288E+02 0.107E+01   0.308E+02 -.293E+02 -.619E+00   0.123E+01 0.465E+00 -.456E+00   -.553E-03 0.300E-03 0.951E-04
   0.119E+01 0.202E+01 -.750E+02   -.133E+01 -.231E+01 0.829E+02   0.131E+00 0.280E+00 -.783E+01   0.122E-04 0.514E-05 0.882E-04
   -.453E+01 -.147E+02 -.725E+02   0.559E+01 0.178E+02 0.799E+02   -.105E+01 -.304E+01 -.741E+01   0.134E-03 0.272E-03 -.529E-03
   -.115E+00 0.264E+00 -.753E+02   0.125E+00 -.303E+00 0.832E+02   -.114E-01 0.362E-01 -.785E+01   0.645E-05 -.527E-05 0.420E-04
   0.268E+00 0.784E+00 -.753E+02   -.306E+00 -.868E+00 0.831E+02   0.355E-01 0.814E-01 -.785E+01   0.842E-05 -.146E-04 0.199E-05
   -.967E+01 -.233E+02 0.470E+02   0.115E+02 0.284E+02 -.520E+02   -.180E+01 -.491E+01 0.504E+01   0.422E-04 -.780E-05 0.296E-03
   0.108E+00 0.921E+00 -.741E+02   -.108E+00 -.101E+01 0.819E+02   -.363E-02 0.865E-01 -.784E+01   0.143E-04 -.475E-05 -.701E-04
   0.134E+02 0.274E+02 -.622E+02   -.152E+02 -.315E+02 0.685E+02   0.192E+01 0.431E+01 -.627E+01   0.327E-04 0.232E-04 0.255E-03
 -----------------------------------------------------------------------------------------------
   -.234E+01 -.130E+02 -.125E+03   -.222E-12 0.497E-13 -.327E-12   0.234E+01 0.130E+02 0.125E+03   0.794E-03 -.838E-02 -.380E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84542      0.70601      0.42805         0.000999     -0.003515      0.007304
      2.69978      0.61740      7.40312         0.018492      0.003504     -0.009340
      2.84634      0.68738     14.24556         0.003821     -0.004424      0.004485
      1.89742      7.54456      6.38491         0.004187     -0.007961     -0.002983
      2.05131      7.56876     13.26847         0.018690     -0.005189     -0.002886
      1.89395      7.55911     20.20794         0.007878     -0.005659      0.007498
      7.57119      2.12709      0.44154         0.000174      0.003396      0.007631
      7.69237      2.08728      7.41478        -0.009437      0.006244     -0.007070
      7.49579      2.12491     14.27234        -0.011836      0.007477      0.005390
     -2.66177      6.12983      6.35709        -0.011616      0.001671      0.004089
     -2.85702      6.22549     13.24084        -0.009903      0.000189     -0.006457
     -2.71305      6.14289     20.19484        -0.003124      0.005420      0.006086
      3.95355      5.46776      0.42214        -0.005744     -0.005475      0.005050
      3.95131      5.39568      7.32888        -0.012656     -0.029020     -0.001347
      3.93400      5.38083     14.22059        -0.007387     -0.025651     -0.014490
      0.84117      2.93533      6.42814        -0.006228     -0.004230     -0.000667
      0.77505      2.72274     13.34165        -0.003122      0.024271      0.012985
      0.83859      2.89337     20.22255        -0.005705      0.004157      0.011969
      1.93917      7.62427      3.88912        -0.008667     -0.008375     -0.005325
      1.93200      7.55151     10.77754         0.024606      0.000568     -0.005636
      1.92739      7.59240     17.70650        -0.003256     -0.005051     -0.000081
      2.93122      0.74101      2.93051         0.000061     -0.005379      0.001903
      3.01002      0.73822      9.88660         0.011652     -0.015295     -0.009105
      2.89878      0.69624     16.74756         0.007336     -0.013288      0.000002
     -2.71393      6.16337      3.85848         0.004156     -0.003048     -0.001385
     -2.72511      6.16891     10.75288        -0.017829      0.010143     -0.011721
     -2.73703      6.15108     17.69204         0.002691      0.001765     -0.001557
      7.46974      2.16967      2.94111        -0.001260     -0.000431      0.002318
      7.34790      2.20090      9.88598        -0.004231     -0.006637     -0.009330
      7.45888      2.15916     16.77067         0.000769      0.004755     -0.000471
      0.83569      2.74330      3.92549        -0.006469     -0.003473     -0.002013
      0.75131      2.47855     10.89406        -0.005564     -0.062469      0.014223
      0.82009      2.81071     17.72393        -0.004209     -0.003046      0.004434
      3.96984      5.43212      2.92437        -0.003560      0.004381     -0.000400
      3.96592      5.43699      9.83971         0.000581     -0.019889     -0.003955
      3.95394      5.43751     16.72967        -0.007748      0.016248     -0.017739
     -0.82940      4.04033      1.69457         0.006562      0.007862      0.004472
     -0.83610      4.03725      8.69184         0.008414     -0.002123      0.007438
     -0.85483      4.02241     15.50535         0.002015      0.012347      0.003300
      5.64085      4.26931      5.10397         0.003692      0.004348     -0.002878
      5.65774      4.21861     12.00462         0.012491     -0.004513     -0.003830
      5.62578      4.25489     18.94171         0.009535      0.012415     -0.000564
      1.72280      5.54532      1.68222        -0.014308      0.000796      0.001184
      1.72222      5.56879      8.59703        -0.011970     -0.000228      0.002929
      1.71065      5.51891     15.48708        -0.014243     -0.005424     -0.007877
      3.07027      2.74885      5.15345        -0.012474     -0.001120     -0.003309
      3.03269      2.66509     12.06462        -0.014750     -0.032178      0.008999
      3.06942      2.75577     18.94663        -0.016978      0.003409      0.005072
     -0.84752      7.01224      1.65943         0.001704     -0.014594     -0.000069
     -0.83412      7.00296      8.58298         0.018867     -0.012075     -0.013284
     -0.86655      6.97789     15.46801         0.008685     -0.016776     -0.005007
      5.67456      1.31206      5.17455        -0.000098     -0.014455     -0.001074
      5.65753      1.25202     12.06348         0.012624     -0.014398      0.004262
      5.64475      1.28826     18.96322         0.003356     -0.019106      0.005686
      5.04081      1.05062      1.62043        -0.004516     -0.005850      0.001501
      4.99198      1.06422      8.41958         0.006711     -0.001916     -0.002124
      5.02632      1.01777     15.45087         0.000294     -0.007542      0.004856
     -0.23986      7.27873      5.11517        -0.006363     -0.007871      0.004637
     -0.14996      7.18797     12.11880         0.013781     -0.008484     -0.003551
     -0.24365      7.24925     18.92957        -0.003911     -0.007692      0.007402
      6.16277      3.85230      1.62572         0.003068     -0.002019      0.003847
      6.16655      3.84531      8.45444         0.001546     -0.000990      0.003255
      6.13680      3.85569     15.46840        -0.002763      0.001657      0.013150
     -1.34839      4.43109      5.08389         0.000274     -0.003164      0.007915
     -1.37419      4.53773     12.08967         0.002265      0.009678     -0.014882
     -1.36664      4.44386     18.93204         0.004235     -0.001344      0.003242
      3.16391      3.42171      1.66046        -0.001870      0.003523      0.006720
      3.10396      3.40851      8.62832        -0.015479     -0.009560      0.009792
      3.14423      3.38949     15.51131        -0.000160     -0.001627      0.019421
      1.62596      4.86894      5.05308        -0.005597     -0.000472     -0.001606
      1.52848      4.69922     11.95319         0.003427     -0.022512     -0.043160
      1.62788      4.87826     18.90946        -0.001219      0.005142     -0.000796
      0.01383      0.01436      1.90530        -0.000909     -0.001065      0.002972
      4.71629      8.16882      8.88131         0.005753      0.017012     -0.087742
      4.76803      8.27610     15.73329        -0.000061      0.000357      0.014575
      0.01117     -0.00333      5.37527        -0.004740     -0.005479      0.008311
      9.58493      0.08079     12.07702         0.034588      0.082683     -0.074083
      0.00625      0.01077     19.16711        -0.000316      0.000309      0.002229
      1.20499      2.08576      1.67226         0.001328     -0.003038      0.002081
      1.12292      1.99597      8.57033         0.006612      0.000966     -0.018652
      1.20016      2.05514     15.56947         0.004580     -0.008360      0.010388
      3.58022      6.20933      5.09191        -0.002257     -0.007060      0.000183
      3.50636      6.02968     12.04379         0.010584      0.002282     -0.014084
      3.58474      6.20884     18.95367         0.002779     -0.003179     -0.001081
      7.17230      0.01604      1.65957        -0.000837      0.000577      0.000679
      7.11022      0.01600      8.52395         0.002238     -0.006845     -0.011617
      7.16650      0.00399     15.52909         0.003135      0.001933      0.004987
      2.39247      0.01574      5.09002        -0.003656     -0.002635      0.001719
      2.64590     -0.01084     12.03978         0.004660     -0.001208      0.000041
      2.40052      0.00552     18.96029         0.000781      0.000408      0.003305
     -3.57048      6.21422      1.64816        -0.003229     -0.002348      0.001172
     -3.50692      6.19226      8.48369        -0.037681     -0.007369     -0.004414
      5.96127      6.21546     15.50870        -0.003371      0.000544      0.001150
     -1.18716      2.06648      5.10789        -0.005537     -0.004622      0.002166
      8.01402      2.29234     12.06389        -0.042383      0.004265      0.002784
     -1.19189      2.08304     18.97070        -0.002805     -0.000769      0.004198
      0.03321      5.50006      6.82670        -0.002811     -0.006610     -0.000498
      0.02200      5.46142     13.82733         0.004871     -0.018112     -0.006014
      0.01851      5.51820     20.68972         0.000285     -0.004416      0.002209
      4.74018      2.85650      6.79213        -0.004796     -0.002266     -0.001064
      4.73786      2.77063     13.79379        -0.005003     -0.001489      0.010162
      4.77331      2.78350     20.66454        -0.001275      0.001075      0.002355
      4.80105      2.75609      3.38330        -0.000643     -0.005174      0.001434
      4.76029      2.71876     10.25380        -0.003900     -0.009629     -0.001703
      4.79159      2.74659     17.25693         0.001677     -0.007842      0.008328
     -0.00132      5.56192      3.36403        -0.004414     -0.000087      0.002770
     -0.00402      5.58622     10.27764        -0.003711      0.006759     -0.007750
     -0.01103      5.52804     17.23502        -0.000392      0.000616      0.000562
      3.68754      0.27005      1.65888        -0.002641      0.018863     -0.003945
      3.66369      0.25465      8.55999         0.009411      0.014963     -0.006205
      3.67335      0.23783     15.48714         0.004159      0.011754      0.007952
      1.11834      8.04923      5.13672        -0.003442      0.010971     -0.004576
      1.18581      8.00120     12.05980         0.012216      0.013168      0.008041
      1.10969      8.02921     18.95658        -0.003042      0.024802     -0.001886
      7.51433      3.06943      1.67586        -0.018309     -0.011928     -0.001060
      7.51040      3.06664      8.59958        -0.019615     -0.012414      0.000311
      7.48093      3.06410     15.51591        -0.022919     -0.009492      0.013594
     -2.69225      5.22548      5.09449        -0.018983     -0.011948     -0.000435
     -2.75563      5.27915     12.02153        -0.016347     -0.009934     -0.000604
     -2.71843      5.22717     18.94422        -0.023728     -0.015677     -0.004967
      3.16705      4.98431      1.67352         0.016777     -0.010580     -0.003373
      3.15080      4.97107      8.59086         0.009517     -0.024037      0.002448
      3.15267      4.95109     15.50027         0.015564     -0.012963      0.004845
      1.62247      3.30810      5.13588         0.009052     -0.010985     -0.006940
      1.55540      3.13867     12.06648         0.011132     -0.025072      0.013601
      1.62434      3.31695     18.95601         0.024638     -0.010708     -0.002051
     -4.78109      8.23359      6.35316        -0.008334     -0.007458     -0.000896
      0.17027      0.47758     12.96629         0.000358      0.038266      0.021707
      0.00767      0.00594     20.14619        -0.001154     -0.002860     -0.002400
      0.00947      0.00385      2.88363        -0.002412     -0.002682     -0.002818
      0.28878      0.78903     11.40966         0.056618      0.160546      0.051816
      4.76877      8.26600     16.71293        -0.003632     -0.006530      0.013126
      4.47786      7.63100      9.66316         0.072587      0.181920      0.036185
 -----------------------------------------------------------------------------------
    total drift:                                0.000896     -0.002858     -0.002548


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.55892519 eV

  energy  without entropy=     -941.55892519  energy(sigma->0) =     -941.55892519
 
 d Force = 0.5239750E-02[ 0.507E-02, 0.541E-02]  d Energy = 0.5253370E-02-0.136E-04
 d Force =-0.4068574E+00[-0.409E+00,-0.404E+00]  d Ewald  =-0.4068542E+00-0.315E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.78804     -4.44873     -0.29248
     -4.44873    -51.26283     -0.89553
     -0.29248     -0.89553    -48.97651
  FORCES: max atom, RMS     0.199181    0.031676
  FORCE total and by dimension    0.365310    0.181920
  Stress total and by dimension   86.302993   51.262828
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.644E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0035
 eigenvalue spectrum of G is  0.0551  1.9519


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.66 KBytes
  max/ min on nodes  :       5756.59       4785.88

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   10.03: real time   10.08


----------------------------------------- Iteration   64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.64: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.75: real time    1.76

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1000384E-02  (-0.2754587E-02)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8752618 magnetization 

 Broyden mixing:
  rms(total) = 0.69223E-02    rms(broyden)= 0.69045E-02
  rms(prec ) = 0.70000E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.98560020
  -Hartree energ DENC   =    -17305.48009026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88815991
  PAW double counting   =    101760.02639872  -101756.32910081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.74809337
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55992554 eV

  energy without entropy =     -941.55992554  energy(sigma->0) =     -941.55992554


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4164
 total energy-change (2. order) :-0.6647079E-04  (-0.8271858E-04)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8752759 magnetization 

 Broyden mixing:
  rms(total) = 0.25444E-02    rms(broyden)= 0.25390E-02
  rms(prec ) = 0.26929E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1368
  1.1368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.98560020
  -Hartree energ DENC   =    -17305.48550497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88847736
  PAW double counting   =    101760.07825262  -101756.38065910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.74335820
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55999201 eV

  energy without entropy =     -941.55999201  energy(sigma->0) =     -941.55999201


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4312
 total energy-change (2. order) : 0.1420823E-04  (-0.3240037E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8752796 magnetization 

 Broyden mixing:
  rms(total) = 0.13271E-02    rms(broyden)= 0.13260E-02
  rms(prec ) = 0.14174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5782
  0.9925  2.1639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.98560020
  -Hartree energ DENC   =    -17305.48649724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88848939
  PAW double counting   =    101760.04378037  -101756.34600166
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.74254893
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55997780 eV

  energy without entropy =     -941.55997780  energy(sigma->0) =     -941.55997780


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3692
 total energy-change (2. order) : 0.3602428E-05  (-0.2134978E-05)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8752725 magnetization 

 Broyden mixing:
  rms(total) = 0.31762E-03    rms(broyden)= 0.31661E-03
  rms(prec ) = 0.35281E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  2.2150  1.1094  1.1094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.98560020
  -Hartree energ DENC   =    -17305.48796746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88852687
  PAW double counting   =    101759.97883999  -101756.28083150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.74134237
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55997420 eV

  energy without entropy =     -941.55997420  energy(sigma->0) =     -941.55997420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2766
 total energy-change (2. order) : 0.3996829E-06  (-0.2167605E-06)
 number of electron     864.0000000 magnetization 
 augmentation part      122.8752725 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.98560020
  -Hartree energ DENC   =    -17305.48877132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.88858278
  PAW double counting   =    101759.96605559  -101756.26802958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.74061154
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.55997380 eV

  energy without entropy =     -941.55997380  energy(sigma->0) =     -941.55997380


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5656       3 -71.5852       4 -71.3423       5 -71.8376
       6 -71.2532       7 -71.2278       8 -71.5412       9 -71.6472      10 -71.3584
      11 -71.7414      12 -71.2541      13 -71.2416      14 -71.5036      15 -71.6338
      16 -71.3182      17 -71.8233      18 -71.2535      19 -71.2932      20 -71.8310
      21 -71.3362      22 -71.2149      23 -71.6141      24 -71.4636      25 -71.3229
      26 -71.7619      27 -71.3265      28 -71.2052      29 -71.6747      30 -71.4827
      31 -71.2861      32 -72.0324      33 -71.3548      34 -71.2133      35 -71.6318
      36 -71.4753      37 -71.4481      38 -71.8073      39 -71.7790      40 -71.5678
      41 -72.0756      42 -71.5285      43 -71.4506      44 -71.7311      45 -71.7976
      46 -71.5733      47 -72.0246      48 -71.5345      49 -71.4582      50 -71.8050
      51 -71.7559      52 -71.5355      53 -72.1413      54 -71.5276      55 -71.4349
      56 -71.7922      57 -71.7241      58 -71.5146      59 -72.1833      60 -71.5023
      61 -71.4235      62 -71.7830      63 -71.7360      64 -71.5282      65 -72.0972
      66 -71.5015      67 -71.4326      68 -71.7168      69 -71.7536      70 -71.5295
      71 -72.1386      72 -71.5075      73 -70.9051      74 -71.2293      75 -71.1813
      76 -71.0032      77 -74.3257      78 -70.9709      79 -44.3156      80 -44.8318
      81 -44.5090      82 -44.4212      83 -45.2457      84 -44.3971      85 -44.3117
      86 -44.5939      87 -44.5764      88 -44.4230      89 -44.9971      90 -44.3747
      91 -44.3073      92 -44.6602      93 -44.5946      94 -44.4187      95 -45.1094
      96 -44.3720      97 -44.8691      98 -45.0508      99 -44.6484     100 -44.6845
     101 -45.0410     102 -44.5741     103 -44.6879     104 -45.1304     105 -44.7952
     106 -44.5794     107 -44.9960     108 -44.7330     109 -86.2712     110 -86.6234
     111 -86.5655     112 -86.3579     113 -86.9182     114 -86.3403     115 -86.2641
     116 -86.6325     117 -86.5893     118 -86.3749     119 -86.8459     120 -86.3385
     121 -86.2701     122 -86.5873     123 -86.5955     124 -86.3655     125 -86.9526
     126 -86.3465     127 -35.7155     128 -37.9921     129 -35.6820     130 -35.6341
     131 -37.4913     132 -35.8696     133 -36.0599
 
 
 
 E-fermi :   2.2775     XC(G=0): -10.0037     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3639      2.00000
      2     -36.2578      2.00000
      3     -36.2375      2.00000
      4     -36.1738      2.00000
      5     -36.1578      2.00000
      6     -36.1421      2.00000
      7     -36.1198      2.00000
      8     -35.9750      2.00000
      9     -35.9420      2.00000
     10     -35.9084      2.00000
     11     -35.8515      2.00000
     12     -35.8160      2.00000
     13     -35.7940      2.00000
     14     -35.7871      2.00000
     15     -35.7602      2.00000
     16     -35.7245      2.00000
     17     -35.7190      2.00000
     18     -35.7034      2.00000
     19     -35.6985      2.00000
     20     -35.6927      2.00000
     21     -35.6430      2.00000
     22     -35.5469      2.00000
     23     -35.5447      2.00000
     24     -35.5410      2.00000
     25     -35.5210      2.00000
     26     -35.5002      2.00000
     27     -35.4972      2.00000
     28     -35.4395      2.00000
     29     -35.4357      2.00000
     30     -35.4321      2.00000
     31     -19.0819      2.00000
     32     -18.6523      2.00000
     33     -18.5707      2.00000
     34     -18.4940      2.00000
     35     -18.3585      2.00000
     36     -18.3303      2.00000
     37     -18.3174      2.00000
     38     -18.2777      2.00000
     39     -18.2354      2.00000
     40     -18.2165      2.00000
     41     -18.0999      2.00000
     42     -18.0755      2.00000
     43     -18.0465      2.00000
     44     -18.0349      2.00000
     45     -18.0157      2.00000
     46     -18.0125      2.00000
     47     -17.9656      2.00000
     48     -17.8869      2.00000
     49     -17.8817      2.00000
     50     -17.6886      2.00000
     51     -17.6005      2.00000
     52     -17.5430      2.00000
     53     -17.5107      2.00000
     54     -17.5078      2.00000
     55     -17.4448      2.00000
     56     -17.4312      2.00000
     57     -17.3964      2.00000
     58     -17.3656      2.00000
     59     -17.3604      2.00000
     60     -17.3552      2.00000
     61     -17.3109      2.00000
     62     -17.2985      2.00000
     63     -17.2861      2.00000
     64     -17.2702      2.00000
     65     -17.2473      2.00000
     66     -17.2194      2.00000
     67     -17.2021      2.00000
     68     -17.1965      2.00000
     69     -17.1919      2.00000
     70     -17.1682      2.00000
     71     -17.1560      2.00000
     72     -17.1396      2.00000
     73     -17.1113      2.00000
     74     -17.1097      2.00000
     75     -17.0779      2.00000
     76     -17.0712      2.00000
     77     -17.0629      2.00000
     78     -17.0551      2.00000
     79     -17.0481      2.00000
     80     -17.0472      2.00000
     81     -17.0271      2.00000
     82     -17.0181      2.00000
     83     -17.0136      2.00000
     84     -16.9981      2.00000
     85     -16.9796      2.00000
     86     -16.9682      2.00000
     87     -16.9631      2.00000
     88     -16.9479      2.00000
     89     -16.9436      2.00000
     90     -16.9404      2.00000
     91     -16.9267      2.00000
     92     -16.9090      2.00000
     93     -16.9047      2.00000
     94     -16.8926      2.00000
     95     -16.8792      2.00000
     96     -16.8672      2.00000
     97     -16.8615      2.00000
     98     -16.8559      2.00000
     99     -16.8463      2.00000
    100     -16.8371      2.00000
    101     -16.8298      2.00000
    102     -16.8221      2.00000
    103     -16.8167      2.00000
    104     -16.7977      2.00000
    105     -16.7827      2.00000
    106     -16.7753      2.00000
    107     -16.7651      2.00000
    108     -16.7625      2.00000
    109     -16.7566      2.00000
    110     -16.7480      2.00000
    111     -16.7320      2.00000
    112     -16.7170      2.00000
    113     -16.6980      2.00000
    114     -16.6927      2.00000
    115     -16.6906      2.00000
    116     -16.6799      2.00000
    117     -16.6751      2.00000
    118     -16.6732      2.00000
    119     -16.6621      2.00000
    120     -16.6582      2.00000
    121     -16.6399      2.00000
    122     -16.6296      2.00000
    123     -16.6020      2.00000
    124     -16.5986      2.00000
    125     -16.5788      2.00000
    126     -16.5737      2.00000
    127     -16.5622      2.00000
    128     -16.5597      2.00000
    129     -16.5487      2.00000
    130     -16.5432      2.00000
    131     -16.5398      2.00000
    132     -16.4725      2.00000
    133     -16.4668      2.00000
    134     -16.4485      2.00000
    135     -16.4304      2.00000
    136     -16.4277      2.00000
    137     -16.4027      2.00000
    138     -16.3500      2.00000
    139     -16.3442      2.00000
    140     -15.7703      2.00000
    141     -15.7057      2.00000
    142     -15.6898      2.00000
    143     -15.6741      2.00000
    144     -15.5768      2.00000
    145     -15.5162      2.00000
    146     -15.4801      2.00000
    147     -15.4606      2.00000
    148     -15.4179      2.00000
    149     -15.4070      2.00000
    150     -15.3895      2.00000
    151     -15.3705      2.00000
    152     -15.3666      2.00000
    153     -15.3585      2.00000
    154     -15.3490      2.00000
    155     -15.3085      2.00000
    156     -15.2843      2.00000
    157     -15.2766      2.00000
    158     -15.2414      2.00000
    159     -15.2306      2.00000
    160     -15.2009      2.00000
    161     -15.1986      2.00000
    162     -15.1869      2.00000
    163     -15.1797      2.00000
    164     -15.1769      2.00000
    165     -15.1656      2.00000
    166     -15.1548      2.00000
    167     -15.1454      2.00000
    168     -15.1328      2.00000
    169     -15.1251      2.00000
    170     -15.0950      2.00000
    171     -15.0891      2.00000
    172     -15.0685      2.00000
    173     -15.0597      2.00000
    174     -15.0577      2.00000
    175     -15.0217      2.00000
    176     -14.9850      2.00000
    177     -14.9723      2.00000
    178     -14.9680      2.00000
    179     -14.9564      2.00000
    180     -14.9513      2.00000
    181     -14.9410      2.00000
    182     -14.9340      2.00000
    183     -14.9314      2.00000
    184     -14.9302      2.00000
    185     -14.8939      2.00000
    186     -14.8547      2.00000
    187     -14.8530      2.00000
    188     -14.8391      2.00000
    189     -14.8346      2.00000
    190     -14.8275      2.00000
    191     -14.7888      2.00000
    192     -14.7620      2.00000
    193     -14.7578      2.00000
    194     -14.7442      2.00000
    195     -14.7277      2.00000
    196     -14.5707      2.00000
    197     -14.5380      2.00000
    198     -14.4540      2.00000
    199      -6.7426      2.00000
    200      -5.5249      2.00000
    201      -5.2849      2.00000
    202      -5.2143      2.00000
    203      -5.1624      2.00000
    204      -5.1163      2.00000
    205      -4.9864      2.00000
    206      -4.9543      2.00000
    207      -4.9428      2.00000
    208      -4.9252      2.00000
    209      -4.9117      2.00000
    210      -4.8155      2.00000
    211      -4.7371      2.00000
    212      -4.7306      2.00000
    213      -4.6798      2.00000
    214      -4.6698      2.00000
    215      -4.6448      2.00000
    216      -4.5909      2.00000
    217      -4.5874      2.00000
    218      -3.6569      2.00000
    219      -3.3556      2.00000
    220      -3.3239      2.00000
    221      -3.2309      2.00000
    222      -3.1688      2.00000
    223      -3.0873      2.00000
    224      -3.0820      2.00000
    225      -3.0676      2.00000
    226      -3.0626      2.00000
    227      -3.0309      2.00000
    228      -3.0091      2.00000
    229      -2.9570      2.00000
    230      -2.9365      2.00000
    231      -2.9113      2.00000
    232      -2.8946      2.00000
    233      -2.8620      2.00000
    234      -2.8511      2.00000
    235      -2.8377      2.00000
    236      -2.8357      2.00000
    237      -2.8191      2.00000
    238      -2.8106      2.00000
    239      -2.7908      2.00000
    240      -2.7827      2.00000
    241      -2.7593      2.00000
    242      -2.7478      2.00000
    243      -2.7287      2.00000
    244      -2.7163      2.00000
    245      -2.6652      2.00000
    246      -2.6624      2.00000
    247      -2.6527      2.00000
    248      -2.6347      2.00000
    249      -2.6285      2.00000
    250      -2.6133      2.00000
    251      -2.6030      2.00000
    252      -2.5675      2.00000
    253      -2.5573      2.00000
    254      -2.5331      2.00000
    255      -2.5297      2.00000
    256      -2.5217      2.00000
    257      -2.4733      2.00000
    258      -2.4610      2.00000
    259      -2.4481      2.00000
    260      -2.4413      2.00000
    261      -2.3673      2.00000
    262      -2.3576      2.00000
    263      -2.3512      2.00000
    264      -2.3476      2.00000
    265      -2.3328      2.00000
    266      -2.3137      2.00000
    267      -2.2952      2.00000
    268      -2.2870      2.00000
    269      -2.2858      2.00000
    270      -2.2064      2.00000
    271      -2.1963      2.00000
    272      -2.1905      2.00000
    273      -2.1671      2.00000
    274      -2.1659      2.00000
    275      -2.1112      2.00000
    276      -1.9601      2.00000
    277      -1.6497      2.00000
    278      -1.6464      2.00000
    279      -1.3445      2.00000
    280      -1.2699      2.00000
    281      -1.1123      2.00000
    282      -1.0903      2.00000
    283      -1.0369      2.00000
    284      -1.0054      2.00000
    285      -0.9324      2.00000
    286      -0.9005      2.00000
    287      -0.8803      2.00000
    288      -0.8560      2.00000
    289      -0.8393      2.00000
    290      -0.8194      2.00000
    291      -0.7635      2.00000
    292      -0.7571      2.00000
    293      -0.7283      2.00000
    294      -0.7037      2.00000
    295      -0.6897      2.00000
    296      -0.6694      2.00000
    297      -0.6376      2.00000
    298      -0.6226      2.00000
    299      -0.6044      2.00000
    300      -0.5929      2.00000
    301      -0.5849      2.00000
    302      -0.5730      2.00000
    303      -0.5361      2.00000
    304      -0.5244      2.00000
    305      -0.5183      2.00000
    306      -0.5113      2.00000
    307      -0.4532      2.00000
    308      -0.4349      2.00000
    309      -0.4222      2.00000
    310      -0.4138      2.00000
    311      -0.4105      2.00000
    312      -0.3987      2.00000
    313      -0.3985      2.00000
    314      -0.3787      2.00000
    315      -0.3661      2.00000
    316      -0.3543      2.00000
    317      -0.3068      2.00000
    318      -0.2915      2.00000
    319      -0.2805      2.00000
    320      -0.2755      2.00000
    321      -0.2497      2.00000
    322      -0.2426      2.00000
    323      -0.2363      2.00000
    324      -0.2328      2.00000
    325      -0.1795      2.00000
    326      -0.1772      2.00000
    327      -0.1536      2.00000
    328      -0.1286      2.00000
    329      -0.1097      2.00000
    330      -0.1018      2.00000
    331      -0.0969      2.00000
    332      -0.0885      2.00000
    333      -0.0745      2.00000
    334      -0.0701      2.00000
    335      -0.0364      2.00000
    336      -0.0008      2.00000
    337       0.0047      2.00000
    338       0.0169      2.00000
    339       0.0867      2.00000
    340       0.1078      2.00000
    341       0.1152      2.00000
    342       0.1253      2.00000
    343       0.1415      2.00000
    344       0.1569      2.00000
    345       0.1921      2.00000
    346       0.2079      2.00000
    347       0.2197      2.00000
    348       0.2335      2.00000
    349       0.2555      2.00000
    350       0.2630      2.00000
    351       0.2767      2.00000
    352       0.2884      2.00000
    353       0.3037      2.00000
    354       0.3175      2.00000
    355       0.3707      2.00000
    356       0.3726      2.00000
    357       0.4021      2.00000
    358       0.4042      2.00000
    359       0.4199      2.00000
    360       0.4316      2.00000
    361       0.4437      2.00000
    362       0.4493      2.00000
    363       0.5202      2.00000
    364       0.5221      2.00000
    365       0.5687      2.00000
    366       0.6477      2.00000
    367       0.6505      2.00000
    368       0.7570      2.00000
    369       0.7770      2.00000
    370       0.8470      2.00000
    371       0.8830      2.00000
    372       0.8916      2.00000
    373       0.9260      2.00000
    374       0.9583      2.00000
    375       0.9840      2.00000
    376       1.0037      2.00000
    377       1.0286      2.00000
    378       1.0369      2.00000
    379       1.0460      2.00000
    380       1.0847      2.00000
    381       1.1034      2.00000
    382       1.1215      2.00000
    383       1.1344      2.00000
    384       1.1532      2.00000
    385       1.1599      2.00000
    386       1.1657      2.00000
    387       1.2079      2.00000
    388       1.2223      2.00000
    389       1.2371      2.00000
    390       1.2467      2.00000
    391       1.2544      2.00000
    392       1.2704      2.00000
    393       1.2832      2.00000
    394       1.2872      2.00000
    395       1.3295      2.00000
    396       1.3458      2.00000
    397       1.3722      2.00000
    398       1.3954      2.00000
    399       1.4241      2.00000
    400       1.4360      2.00000
    401       1.4420      2.00000
    402       1.4589      2.00000
    403       1.4683      2.00000
    404       1.4727      2.00000
    405       1.4786      2.00000
    406       1.4980      2.00000
    407       1.5058      2.00000
    408       1.5388      2.00000
    409       1.5609      2.00000
    410       1.5670      2.00000
    411       1.5750      2.00000
    412       1.5866      2.00000
    413       1.5995      2.00000
    414       1.6057      2.00000
    415       1.6479      2.00000
    416       1.6507      2.00000
    417       1.6616      2.00000
    418       1.6879      2.00000
    419       1.7117      2.00000
    420       1.7409      2.00000
    421       1.7519      2.00000
    422       1.7802      2.00000
    423       1.8007      2.00000
    424       1.8177      2.00000
    425       1.8283      2.00000
    426       1.8786      2.00000
    427       1.9111      2.00000
    428       1.9138      2.00000
    429       1.9216      2.00000
    430       1.9894      2.00000
    431       1.9919      2.00000
    432       2.0085      2.00000
    433       6.8160      0.00000
    434       7.5983      0.00000
    435       7.7357      0.00000
    436       8.0596      0.00000
    437       8.1363      0.00000
    438       8.1809      0.00000
    439       8.2086      0.00000
    440       8.4088      0.00000
    441       8.4660      0.00000
    442       8.4973      0.00000
    443       8.5413      0.00000
    444       8.5422      0.00000
    445       8.5484      0.00000
    446       8.5690      0.00000
    447       8.5958      0.00000
    448       8.6243      0.00000
    449       8.6614      0.00000
    450       8.6772      0.00000
    451       8.7147      0.00000
    452       8.7434      0.00000
    453       8.7574      0.00000
    454       8.7701      0.00000
    455       8.8388      0.00000
    456       8.8504      0.00000
    457       8.8574      0.00000
    458       8.8882      0.00000
    459       8.9157      0.00000
    460       8.9350      0.00000
    461       8.9393      0.00000
    462       8.9484      0.00000
    463       8.9521      0.00000
    464       8.9712      0.00000
    465       8.9891      0.00000
    466       9.0052      0.00000
    467       9.0313      0.00000
    468       9.0659      0.00000
    469       9.1027      0.00000
    470       9.1398      0.00000
    471       9.1487      0.00000
    472       9.1535      0.00000
    473       9.1714      0.00000
    474       9.2007      0.00000
    475       9.2147      0.00000
    476       9.2251      0.00000
    477       9.2577      0.00000
    478       9.2719      0.00000
    479       9.2836      0.00000
    480       9.2877      0.00000
    481       9.3051      0.00000
    482       9.3124      0.00000
    483       9.3279      0.00000
    484       9.3370      0.00000
    485       9.3650      0.00000
    486       9.3785      0.00000
    487       9.4029      0.00000
    488       9.4375      0.00000
    489       9.4406      0.00000
    490       9.4486      0.00000
    491       9.4613      0.00000
    492       9.4772      0.00000
    493       9.4918      0.00000
    494       9.4962      0.00000
    495       9.5133      0.00000
    496       9.5197      0.00000
    497       9.5316      0.00000
    498       9.5489      0.00000
    499       9.5858      0.00000
    500       9.5948      0.00000
    501       9.5996      0.00000
    502       9.6253      0.00000
    503       9.6306      0.00000
    504       9.6472      0.00000
    505       9.6613      0.00000
    506       9.6666      0.00000
    507       9.6780      0.00000
    508       9.6969      0.00000
    509       9.7070      0.00000
    510       9.7320      0.00000
    511       9.7442      0.00000
    512       9.7534      0.00000
    513       9.7658      0.00000
    514       9.7714      0.00000
    515       9.7959      0.00000
    516       9.8052      0.00000
    517       9.8141      0.00000
    518       9.8363      0.00000
    519       9.8504      0.00000
    520       9.8571      0.00000
    521       9.8744      0.00000
    522       9.8936      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3639      2.00000
      2     -36.2578      2.00000
      3     -36.2375      2.00000
      4     -36.1738      2.00000
      5     -36.1578      2.00000
      6     -36.1421      2.00000
      7     -36.1198      2.00000
      8     -35.9750      2.00000
      9     -35.9420      2.00000
     10     -35.9084      2.00000
     11     -35.8515      2.00000
     12     -35.8160      2.00000
     13     -35.7940      2.00000
     14     -35.7871      2.00000
     15     -35.7602      2.00000
     16     -35.7245      2.00000
     17     -35.7190      2.00000
     18     -35.7034      2.00000
     19     -35.6985      2.00000
     20     -35.6927      2.00000
     21     -35.6430      2.00000
     22     -35.5469      2.00000
     23     -35.5447      2.00000
     24     -35.5410      2.00000
     25     -35.5210      2.00000
     26     -35.5002      2.00000
     27     -35.4972      2.00000
     28     -35.4395      2.00000
     29     -35.4357      2.00000
     30     -35.4321      2.00000
     31     -19.0957      2.00000
     32     -18.6802      2.00000
     33     -18.5330      2.00000
     34     -18.4548      2.00000
     35     -18.3830      2.00000
     36     -18.3377      2.00000
     37     -18.3166      2.00000
     38     -18.2688      2.00000
     39     -18.2327      2.00000
     40     -18.1940      2.00000
     41     -18.1164      2.00000
     42     -18.0981      2.00000
     43     -18.0557      2.00000
     44     -18.0354      2.00000
     45     -18.0093      2.00000
     46     -17.9964      2.00000
     47     -17.9759      2.00000
     48     -17.9071      2.00000
     49     -17.8547      2.00000
     50     -17.6436      2.00000
     51     -17.6404      2.00000
     52     -17.5313      2.00000
     53     -17.5016      2.00000
     54     -17.4958      2.00000
     55     -17.4639      2.00000
     56     -17.4476      2.00000
     57     -17.3907      2.00000
     58     -17.3748      2.00000
     59     -17.3406      2.00000
     60     -17.3322      2.00000
     61     -17.3257      2.00000
     62     -17.3015      2.00000
     63     -17.2857      2.00000
     64     -17.2504      2.00000
     65     -17.2313      2.00000
     66     -17.2226      2.00000
     67     -17.2062      2.00000
     68     -17.1952      2.00000
     69     -17.1865      2.00000
     70     -17.1709      2.00000
     71     -17.1603      2.00000
     72     -17.1554      2.00000
     73     -17.1263      2.00000
     74     -17.1040      2.00000
     75     -17.0900      2.00000
     76     -17.0829      2.00000
     77     -17.0671      2.00000
     78     -17.0551      2.00000
     79     -17.0532      2.00000
     80     -17.0390      2.00000
     81     -17.0251      2.00000
     82     -17.0178      2.00000
     83     -17.0135      2.00000
     84     -16.9963      2.00000
     85     -16.9825      2.00000
     86     -16.9769      2.00000
     87     -16.9720      2.00000
     88     -16.9557      2.00000
     89     -16.9479      2.00000
     90     -16.9363      2.00000
     91     -16.9271      2.00000
     92     -16.9165      2.00000
     93     -16.9068      2.00000
     94     -16.8908      2.00000
     95     -16.8873      2.00000
     96     -16.8697      2.00000
     97     -16.8632      2.00000
     98     -16.8528      2.00000
     99     -16.8461      2.00000
    100     -16.8411      2.00000
    101     -16.8187      2.00000
    102     -16.8149      2.00000
    103     -16.8102      2.00000
    104     -16.7958      2.00000
    105     -16.7811      2.00000
    106     -16.7733      2.00000
    107     -16.7673      2.00000
    108     -16.7628      2.00000
    109     -16.7502      2.00000
    110     -16.7431      2.00000
    111     -16.7351      2.00000
    112     -16.7170      2.00000
    113     -16.7128      2.00000
    114     -16.7048      2.00000
    115     -16.6979      2.00000
    116     -16.6944      2.00000
    117     -16.6814      2.00000
    118     -16.6748      2.00000
    119     -16.6569      2.00000
    120     -16.6367      2.00000
    121     -16.6271      2.00000
    122     -16.6197      2.00000
    123     -16.6018      2.00000
    124     -16.5879      2.00000
    125     -16.5844      2.00000
    126     -16.5783      2.00000
    127     -16.5729      2.00000
    128     -16.5571      2.00000
    129     -16.5488      2.00000
    130     -16.5429      2.00000
    131     -16.5333      2.00000
    132     -16.4903      2.00000
    133     -16.4704      2.00000
    134     -16.4414      2.00000
    135     -16.4329      2.00000
    136     -16.4083      2.00000
    137     -16.3968      2.00000
    138     -16.3662      2.00000
    139     -16.3422      2.00000
    140     -15.7760      2.00000
    141     -15.7178      2.00000
    142     -15.6881      2.00000
    143     -15.6356      2.00000
    144     -15.5620      2.00000
    145     -15.5080      2.00000
    146     -15.4910      2.00000
    147     -15.4660      2.00000
    148     -15.4519      2.00000
    149     -15.4113      2.00000
    150     -15.3827      2.00000
    151     -15.3761      2.00000
    152     -15.3629      2.00000
    153     -15.3520      2.00000
    154     -15.3356      2.00000
    155     -15.3041      2.00000
    156     -15.2937      2.00000
    157     -15.2834      2.00000
    158     -15.2445      2.00000
    159     -15.2233      2.00000
    160     -15.2131      2.00000
    161     -15.2084      2.00000
    162     -15.1982      2.00000
    163     -15.1886      2.00000
    164     -15.1781      2.00000
    165     -15.1734      2.00000
    166     -15.1670      2.00000
    167     -15.1483      2.00000
    168     -15.1380      2.00000
    169     -15.1150      2.00000
    170     -15.0944      2.00000
    171     -15.0750      2.00000
    172     -15.0712      2.00000
    173     -15.0518      2.00000
    174     -15.0417      2.00000
    175     -15.0330      2.00000
    176     -15.0130      2.00000
    177     -15.0027      2.00000
    178     -14.9847      2.00000
    179     -14.9772      2.00000
    180     -14.9571      2.00000
    181     -14.9313      2.00000
    182     -14.9199      2.00000
    183     -14.9145      2.00000
    184     -14.8958      2.00000
    185     -14.8840      2.00000
    186     -14.8670      2.00000
    187     -14.8546      2.00000
    188     -14.8450      2.00000
    189     -14.8241      2.00000
    190     -14.7953      2.00000
    191     -14.7853      2.00000
    192     -14.7709      2.00000
    193     -14.7551      2.00000
    194     -14.7303      2.00000
    195     -14.7153      2.00000
    196     -14.5584      2.00000
    197     -14.5277      2.00000
    198     -14.4576      2.00000
    199      -6.7440      2.00000
    200      -5.4450      2.00000
    201      -5.3286      2.00000
    202      -5.2333      2.00000
    203      -5.0929      2.00000
    204      -5.0758      2.00000
    205      -5.0007      2.00000
    206      -4.9782      2.00000
    207      -4.9563      2.00000
    208      -4.9312      2.00000
    209      -4.8817      2.00000
    210      -4.8009      2.00000
    211      -4.7920      2.00000
    212      -4.7480      2.00000
    213      -4.7016      2.00000
    214      -4.6775      2.00000
    215      -4.6619      2.00000
    216      -4.6027      2.00000
    217      -4.5356      2.00000
    218      -3.7839      2.00000
    219      -3.4427      2.00000
    220      -3.3944      2.00000
    221      -3.2715      2.00000
    222      -3.1980      2.00000
    223      -3.1438      2.00000
    224      -3.1127      2.00000
    225      -3.1014      2.00000
    226      -3.0844      2.00000
    227      -3.0522      2.00000
    228      -3.0159      2.00000
    229      -2.9829      2.00000
    230      -2.9650      2.00000
    231      -2.9567      2.00000
    232      -2.9386      2.00000
    233      -2.9326      2.00000
    234      -2.9064      2.00000
    235      -2.8617      2.00000
    236      -2.8206      2.00000
    237      -2.7904      2.00000
    238      -2.7802      2.00000
    239      -2.7735      2.00000
    240      -2.7592      2.00000
    241      -2.7341      2.00000
    242      -2.7267      2.00000
    243      -2.7222      2.00000
    244      -2.7016      2.00000
    245      -2.6868      2.00000
    246      -2.6721      2.00000
    247      -2.6578      2.00000
    248      -2.6326      2.00000
    249      -2.6258      2.00000
    250      -2.5913      2.00000
    251      -2.5880      2.00000
    252      -2.5766      2.00000
    253      -2.5666      2.00000
    254      -2.5384      2.00000
    255      -2.5135      2.00000
    256      -2.4921      2.00000
    257      -2.4807      2.00000
    258      -2.4453      2.00000
    259      -2.4415      2.00000
    260      -2.4021      2.00000
    261      -2.3830      2.00000
    262      -2.3714      2.00000
    263      -2.3415      2.00000
    264      -2.3360      2.00000
    265      -2.2847      2.00000
    266      -2.2694      2.00000
    267      -2.2483      2.00000
    268      -2.2185      2.00000
    269      -2.1980      2.00000
    270      -2.1961      2.00000
    271      -2.1747      2.00000
    272      -2.1450      2.00000
    273      -2.1188      2.00000
    274      -2.0850      2.00000
    275      -2.0385      2.00000
    276      -1.9580      2.00000
    277      -1.6667      2.00000
    278      -1.6434      2.00000
    279      -1.2070      2.00000
    280      -1.1279      2.00000
    281      -1.0869      2.00000
    282      -1.0712      2.00000
    283      -0.9884      2.00000
    284      -0.9846      2.00000
    285      -0.9572      2.00000
    286      -0.8612      2.00000
    287      -0.8471      2.00000
    288      -0.8342      2.00000
    289      -0.7959      2.00000
    290      -0.7799      2.00000
    291      -0.7591      2.00000
    292      -0.7383      2.00000
    293      -0.7259      2.00000
    294      -0.7098      2.00000
    295      -0.6925      2.00000
    296      -0.6762      2.00000
    297      -0.6599      2.00000
    298      -0.6436      2.00000
    299      -0.6142      2.00000
    300      -0.6097      2.00000
    301      -0.5950      2.00000
    302      -0.5617      2.00000
    303      -0.5515      2.00000
    304      -0.5429      2.00000
    305      -0.5161      2.00000
    306      -0.4913      2.00000
    307      -0.4677      2.00000
    308      -0.4630      2.00000
    309      -0.4419      2.00000
    310      -0.4253      2.00000
    311      -0.3961      2.00000
    312      -0.3728      2.00000
    313      -0.3650      2.00000
    314      -0.3615      2.00000
    315      -0.3466      2.00000
    316      -0.3330      2.00000
    317      -0.3042      2.00000
    318      -0.2998      2.00000
    319      -0.2906      2.00000
    320      -0.2838      2.00000
    321      -0.2595      2.00000
    322      -0.2361      2.00000
    323      -0.2269      2.00000
    324      -0.2231      2.00000
    325      -0.2165      2.00000
    326      -0.1984      2.00000
    327      -0.1770      2.00000
    328      -0.1583      2.00000
    329      -0.1499      2.00000
    330      -0.1321      2.00000
    331      -0.1181      2.00000
    332      -0.1132      2.00000
    333      -0.0754      2.00000
    334      -0.0657      2.00000
    335      -0.0484      2.00000
    336      -0.0112      2.00000
    337       0.0097      2.00000
    338       0.0145      2.00000
    339       0.0383      2.00000
    340       0.0444      2.00000
    341       0.0648      2.00000
    342       0.0857      2.00000
    343       0.0934      2.00000
    344       0.1185      2.00000
    345       0.1537      2.00000
    346       0.1725      2.00000
    347       0.2015      2.00000
    348       0.2184      2.00000
    349       0.2345      2.00000
    350       0.2388      2.00000
    351       0.2585      2.00000
    352       0.2805      2.00000
    353       0.3050      2.00000
    354       0.3343      2.00000
    355       0.3464      2.00000
    356       0.3773      2.00000
    357       0.4136      2.00000
    358       0.4249      2.00000
    359       0.4617      2.00000
    360       0.4748      2.00000
    361       0.4885      2.00000
    362       0.5310      2.00000
    363       0.5500      2.00000
    364       0.5622      2.00000
    365       0.6502      2.00000
    366       0.6803      2.00000
    367       0.6978      2.00000
    368       0.7144      2.00000
    369       0.7201      2.00000
    370       0.7853      2.00000
    371       0.8458      2.00000
    372       0.8755      2.00000
    373       0.9245      2.00000
    374       0.9516      2.00000
    375       0.9848      2.00000
    376       1.0177      2.00000
    377       1.0571      2.00000
    378       1.0774      2.00000
    379       1.0995      2.00000
    380       1.1033      2.00000
    381       1.1175      2.00000
    382       1.1303      2.00000
    383       1.1539      2.00000
    384       1.1636      2.00000
    385       1.2035      2.00000
    386       1.2175      2.00000
    387       1.2274      2.00000
    388       1.2483      2.00000
    389       1.2571      2.00000
    390       1.2574      2.00000
    391       1.2796      2.00000
    392       1.2874      2.00000
    393       1.2968      2.00000
    394       1.3179      2.00000
    395       1.3356      2.00000
    396       1.3514      2.00000
    397       1.3682      2.00000
    398       1.3882      2.00000
    399       1.3999      2.00000
    400       1.4154      2.00000
    401       1.4211      2.00000
    402       1.4406      2.00000
    403       1.4503      2.00000
    404       1.4699      2.00000
    405       1.4772      2.00000
    406       1.4853      2.00000
    407       1.4902      2.00000
    408       1.5111      2.00000
    409       1.5142      2.00000
    410       1.5422      2.00000
    411       1.5537      2.00000
    412       1.5705      2.00000
    413       1.5993      2.00000
    414       1.6019      2.00000
    415       1.6162      2.00000
    416       1.6270      2.00000
    417       1.6403      2.00000
    418       1.6530      2.00000
    419       1.6927      2.00000
    420       1.7036      2.00000
    421       1.7170      2.00000
    422       1.7418      2.00000
    423       1.7665      2.00000
    424       1.7812      2.00000
    425       1.7950      2.00000
    426       1.8147      2.00000
    427       1.8352      2.00000
    428       1.8793      2.00000
    429       1.9329      2.00000
    430       1.9635      2.00000
    431       1.9931      2.00000
    432       2.0444      2.00000
    433       7.2481      0.00000
    434       7.9348      0.00000
    435       7.9911      0.00000
    436       8.0766      0.00000
    437       8.0910      0.00000
    438       8.1703      0.00000
    439       8.2361      0.00000
    440       8.3345      0.00000
    441       8.3742      0.00000
    442       8.4502      0.00000
    443       8.4682      0.00000
    444       8.5176      0.00000
    445       8.5588      0.00000
    446       8.5729      0.00000
    447       8.5923      0.00000
    448       8.6065      0.00000
    449       8.6468      0.00000
    450       8.6872      0.00000
    451       8.7019      0.00000
    452       8.7318      0.00000
    453       8.7663      0.00000
    454       8.7979      0.00000
    455       8.8170      0.00000
    456       8.8321      0.00000
    457       8.8609      0.00000
    458       8.8787      0.00000
    459       8.9038      0.00000
    460       8.9146      0.00000
    461       8.9342      0.00000
    462       8.9778      0.00000
    463       8.9973      0.00000
    464       9.0127      0.00000
    465       9.0209      0.00000
    466       9.0364      0.00000
    467       9.0750      0.00000
    468       9.0941      0.00000
    469       9.1041      0.00000
    470       9.1254      0.00000
    471       9.1495      0.00000
    472       9.1632      0.00000
    473       9.1836      0.00000
    474       9.1920      0.00000
    475       9.2048      0.00000
    476       9.2173      0.00000
    477       9.2251      0.00000
    478       9.2579      0.00000
    479       9.2613      0.00000
    480       9.2699      0.00000
    481       9.2940      0.00000
    482       9.3118      0.00000
    483       9.3189      0.00000
    484       9.3346      0.00000
    485       9.3653      0.00000
    486       9.3730      0.00000
    487       9.3900      0.00000
    488       9.4031      0.00000
    489       9.4087      0.00000
    490       9.4120      0.00000
    491       9.4198      0.00000
    492       9.4395      0.00000
    493       9.4632      0.00000
    494       9.4685      0.00000
    495       9.4949      0.00000
    496       9.5176      0.00000
    497       9.5248      0.00000
    498       9.5401      0.00000
    499       9.5535      0.00000
    500       9.5634      0.00000
    501       9.5734      0.00000
    502       9.5979      0.00000
    503       9.6045      0.00000
    504       9.6131      0.00000
    505       9.6182      0.00000
    506       9.6462      0.00000
    507       9.6565      0.00000
    508       9.6689      0.00000
    509       9.6769      0.00000
    510       9.6903      0.00000
    511       9.6932      0.00000
    512       9.7060      0.00000
    513       9.7146      0.00000
    514       9.7280      0.00000
    515       9.7686      0.00000
    516       9.7821      0.00000
    517       9.8101      0.00000
    518       9.8116      0.00000
    519       9.8259      0.00000
    520       9.8405      0.00000
    521       9.8487      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3639      2.00000
      2     -36.2578      2.00000
      3     -36.2375      2.00000
      4     -36.1738      2.00000
      5     -36.1578      2.00000
      6     -36.1421      2.00000
      7     -36.1198      2.00000
      8     -35.9750      2.00000
      9     -35.9420      2.00000
     10     -35.9084      2.00000
     11     -35.8515      2.00000
     12     -35.8160      2.00000
     13     -35.7940      2.00000
     14     -35.7871      2.00000
     15     -35.7602      2.00000
     16     -35.7245      2.00000
     17     -35.7190      2.00000
     18     -35.7034      2.00000
     19     -35.6985      2.00000
     20     -35.6927      2.00000
     21     -35.6430      2.00000
     22     -35.5469      2.00000
     23     -35.5447      2.00000
     24     -35.5410      2.00000
     25     -35.5210      2.00000
     26     -35.5002      2.00000
     27     -35.4972      2.00000
     28     -35.4395      2.00000
     29     -35.4357      2.00000
     30     -35.4321      2.00000
     31     -19.0944      2.00000
     32     -18.6695      2.00000
     33     -18.5663      2.00000
     34     -18.4366      2.00000
     35     -18.3744      2.00000
     36     -18.3398      2.00000
     37     -18.3303      2.00000
     38     -18.2582      2.00000
     39     -18.2328      2.00000
     40     -18.1965      2.00000
     41     -18.1237      2.00000
     42     -18.0981      2.00000
     43     -18.0469      2.00000
     44     -18.0289      2.00000
     45     -18.0116      2.00000
     46     -17.9931      2.00000
     47     -17.9796      2.00000
     48     -17.9181      2.00000
     49     -17.8500      2.00000
     50     -17.6295      2.00000
     51     -17.6242      2.00000
     52     -17.5642      2.00000
     53     -17.5010      2.00000
     54     -17.4718      2.00000
     55     -17.4496      2.00000
     56     -17.4405      2.00000
     57     -17.4078      2.00000
     58     -17.3927      2.00000
     59     -17.3546      2.00000
     60     -17.3361      2.00000
     61     -17.3209      2.00000
     62     -17.3070      2.00000
     63     -17.2659      2.00000
     64     -17.2489      2.00000
     65     -17.2432      2.00000
     66     -17.2244      2.00000
     67     -17.2121      2.00000
     68     -17.1995      2.00000
     69     -17.1910      2.00000
     70     -17.1780      2.00000
     71     -17.1710      2.00000
     72     -17.1345      2.00000
     73     -17.1186      2.00000
     74     -17.0996      2.00000
     75     -17.0878      2.00000
     76     -17.0732      2.00000
     77     -17.0662      2.00000
     78     -17.0535      2.00000
     79     -17.0492      2.00000
     80     -17.0418      2.00000
     81     -17.0323      2.00000
     82     -17.0172      2.00000
     83     -17.0064      2.00000
     84     -16.9989      2.00000
     85     -16.9867      2.00000
     86     -16.9773      2.00000
     87     -16.9712      2.00000
     88     -16.9655      2.00000
     89     -16.9510      2.00000
     90     -16.9422      2.00000
     91     -16.9352      2.00000
     92     -16.9235      2.00000
     93     -16.8944      2.00000
     94     -16.8847      2.00000
     95     -16.8763      2.00000
     96     -16.8727      2.00000
     97     -16.8609      2.00000
     98     -16.8518      2.00000
     99     -16.8429      2.00000
    100     -16.8318      2.00000
    101     -16.8230      2.00000
    102     -16.8157      2.00000
    103     -16.7991      2.00000
    104     -16.7973      2.00000
    105     -16.7842      2.00000
    106     -16.7837      2.00000
    107     -16.7723      2.00000
    108     -16.7595      2.00000
    109     -16.7574      2.00000
    110     -16.7459      2.00000
    111     -16.7412      2.00000
    112     -16.7296      2.00000
    113     -16.7105      2.00000
    114     -16.7014      2.00000
    115     -16.6978      2.00000
    116     -16.6948      2.00000
    117     -16.6818      2.00000
    118     -16.6635      2.00000
    119     -16.6558      2.00000
    120     -16.6361      2.00000
    121     -16.6257      2.00000
    122     -16.6189      2.00000
    123     -16.6005      2.00000
    124     -16.5911      2.00000
    125     -16.5813      2.00000
    126     -16.5745      2.00000
    127     -16.5702      2.00000
    128     -16.5561      2.00000
    129     -16.5494      2.00000
    130     -16.5432      2.00000
    131     -16.5309      2.00000
    132     -16.4931      2.00000
    133     -16.4712      2.00000
    134     -16.4440      2.00000
    135     -16.4341      2.00000
    136     -16.4044      2.00000
    137     -16.3965      2.00000
    138     -16.3699      2.00000
    139     -16.3397      2.00000
    140     -15.7612      2.00000
    141     -15.7110      2.00000
    142     -15.6795      2.00000
    143     -15.6458      2.00000
    144     -15.5666      2.00000
    145     -15.5137      2.00000
    146     -15.5092      2.00000
    147     -15.4744      2.00000
    148     -15.4231      2.00000
    149     -15.4104      2.00000
    150     -15.3903      2.00000
    151     -15.3843      2.00000
    152     -15.3701      2.00000
    153     -15.3494      2.00000
    154     -15.3283      2.00000
    155     -15.3191      2.00000
    156     -15.2907      2.00000
    157     -15.2745      2.00000
    158     -15.2446      2.00000
    159     -15.2309      2.00000
    160     -15.2199      2.00000
    161     -15.1980      2.00000
    162     -15.1946      2.00000
    163     -15.1817      2.00000
    164     -15.1792      2.00000
    165     -15.1749      2.00000
    166     -15.1647      2.00000
    167     -15.1551      2.00000
    168     -15.1373      2.00000
    169     -15.1119      2.00000
    170     -15.0993      2.00000
    171     -15.0830      2.00000
    172     -15.0686      2.00000
    173     -15.0519      2.00000
    174     -15.0429      2.00000
    175     -15.0277      2.00000
    176     -15.0058      2.00000
    177     -14.9975      2.00000
    178     -14.9883      2.00000
    179     -14.9736      2.00000
    180     -14.9560      2.00000
    181     -14.9341      2.00000
    182     -14.9227      2.00000
    183     -14.9096      2.00000
    184     -14.8970      2.00000
    185     -14.8904      2.00000
    186     -14.8657      2.00000
    187     -14.8544      2.00000
    188     -14.8407      2.00000
    189     -14.8298      2.00000
    190     -14.7907      2.00000
    191     -14.7859      2.00000
    192     -14.7677      2.00000
    193     -14.7604      2.00000
    194     -14.7301      2.00000
    195     -14.7151      2.00000
    196     -14.5590      2.00000
    197     -14.5275      2.00000
    198     -14.4576      2.00000
    199      -6.7435      2.00000
    200      -5.4231      2.00000
    201      -5.3123      2.00000
    202      -5.2832      2.00000
    203      -5.0996      2.00000
    204      -5.0682      2.00000
    205      -5.0017      2.00000
    206      -4.9608      2.00000
    207      -4.9552      2.00000
    208      -4.9356      2.00000
    209      -4.8827      2.00000
    210      -4.8008      2.00000
    211      -4.7910      2.00000
    212      -4.7476      2.00000
    213      -4.6988      2.00000
    214      -4.6751      2.00000
    215      -4.6650      2.00000
    216      -4.6052      2.00000
    217      -4.5362      2.00000
    218      -3.7089      2.00000
    219      -3.5055      2.00000
    220      -3.3890      2.00000
    221      -3.2727      2.00000
    222      -3.2433      2.00000
    223      -3.1533      2.00000
    224      -3.1339      2.00000
    225      -3.0915      2.00000
    226      -3.0738      2.00000
    227      -3.0423      2.00000
    228      -3.0127      2.00000
    229      -2.9880      2.00000
    230      -2.9781      2.00000
    231      -2.9675      2.00000
    232      -2.9587      2.00000
    233      -2.9130      2.00000
    234      -2.8939      2.00000
    235      -2.8744      2.00000
    236      -2.8140      2.00000
    237      -2.7994      2.00000
    238      -2.7889      2.00000
    239      -2.7593      2.00000
    240      -2.7376      2.00000
    241      -2.7303      2.00000
    242      -2.7225      2.00000
    243      -2.7153      2.00000
    244      -2.7019      2.00000
    245      -2.6958      2.00000
    246      -2.6831      2.00000
    247      -2.6589      2.00000
    248      -2.6477      2.00000
    249      -2.6194      2.00000
    250      -2.5989      2.00000
    251      -2.5919      2.00000
    252      -2.5606      2.00000
    253      -2.5515      2.00000
    254      -2.5438      2.00000
    255      -2.5140      2.00000
    256      -2.4970      2.00000
    257      -2.4757      2.00000
    258      -2.4453      2.00000
    259      -2.4395      2.00000
    260      -2.3936      2.00000
    261      -2.3878      2.00000
    262      -2.3751      2.00000
    263      -2.3384      2.00000
    264      -2.3319      2.00000
    265      -2.2968      2.00000
    266      -2.2731      2.00000
    267      -2.2326      2.00000
    268      -2.2127      2.00000
    269      -2.2048      2.00000
    270      -2.1789      2.00000
    271      -2.1723      2.00000
    272      -2.1401      2.00000
    273      -2.1211      2.00000
    274      -2.0870      2.00000
    275      -2.0379      2.00000
    276      -1.9583      2.00000
    277      -1.6431      2.00000
    278      -1.6394      2.00000
    279      -1.2037      2.00000
    280      -1.1540      2.00000
    281      -1.0938      2.00000
    282      -1.0763      2.00000
    283      -0.9984      2.00000
    284      -0.9653      2.00000
    285      -0.9384      2.00000
    286      -0.8945      2.00000
    287      -0.8532      2.00000
    288      -0.8307      2.00000
    289      -0.7958      2.00000
    290      -0.7823      2.00000
    291      -0.7527      2.00000
    292      -0.7280      2.00000
    293      -0.7275      2.00000
    294      -0.7192      2.00000
    295      -0.6856      2.00000
    296      -0.6672      2.00000
    297      -0.6537      2.00000
    298      -0.6458      2.00000
    299      -0.6299      2.00000
    300      -0.6164      2.00000
    301      -0.5902      2.00000
    302      -0.5639      2.00000
    303      -0.5443      2.00000
    304      -0.5366      2.00000
    305      -0.5340      2.00000
    306      -0.4927      2.00000
    307      -0.4778      2.00000
    308      -0.4579      2.00000
    309      -0.4481      2.00000
    310      -0.4245      2.00000
    311      -0.3917      2.00000
    312      -0.3891      2.00000
    313      -0.3756      2.00000
    314      -0.3589      2.00000
    315      -0.3391      2.00000
    316      -0.3211      2.00000
    317      -0.3093      2.00000
    318      -0.2962      2.00000
    319      -0.2864      2.00000
    320      -0.2699      2.00000
    321      -0.2638      2.00000
    322      -0.2410      2.00000
    323      -0.2323      2.00000
    324      -0.2253      2.00000
    325      -0.2083      2.00000
    326      -0.2034      2.00000
    327      -0.1729      2.00000
    328      -0.1565      2.00000
    329      -0.1465      2.00000
    330      -0.1351      2.00000
    331      -0.1141      2.00000
    332      -0.1019      2.00000
    333      -0.0759      2.00000
    334      -0.0645      2.00000
    335      -0.0329      2.00000
    336      -0.0108      2.00000
    337      -0.0032      2.00000
    338       0.0137      2.00000
    339       0.0332      2.00000
    340       0.0482      2.00000
    341       0.0664      2.00000
    342       0.0734      2.00000
    343       0.0825      2.00000
    344       0.1379      2.00000
    345       0.1603      2.00000
    346       0.1659      2.00000
    347       0.1963      2.00000
    348       0.2136      2.00000
    349       0.2283      2.00000
    350       0.2503      2.00000
    351       0.2554      2.00000
    352       0.2806      2.00000
    353       0.3084      2.00000
    354       0.3347      2.00000
    355       0.3403      2.00000
    356       0.3865      2.00000
    357       0.4059      2.00000
    358       0.4290      2.00000
    359       0.4512      2.00000
    360       0.4815      2.00000
    361       0.4888      2.00000
    362       0.5180      2.00000
    363       0.5512      2.00000
    364       0.5631      2.00000
    365       0.6462      2.00000
    366       0.6810      2.00000
    367       0.6958      2.00000
    368       0.7176      2.00000
    369       0.7251      2.00000
    370       0.7853      2.00000
    371       0.8683      2.00000
    372       0.9021      2.00000
    373       0.9323      2.00000
    374       0.9497      2.00000
    375       0.9930      2.00000
    376       1.0148      2.00000
    377       1.0501      2.00000
    378       1.0692      2.00000
    379       1.0869      2.00000
    380       1.1005      2.00000
    381       1.1117      2.00000
    382       1.1333      2.00000
    383       1.1645      2.00000
    384       1.1709      2.00000
    385       1.1864      2.00000
    386       1.2079      2.00000
    387       1.2354      2.00000
    388       1.2434      2.00000
    389       1.2527      2.00000
    390       1.2566      2.00000
    391       1.2735      2.00000
    392       1.2912      2.00000
    393       1.3069      2.00000
    394       1.3320      2.00000
    395       1.3436      2.00000
    396       1.3467      2.00000
    397       1.3692      2.00000
    398       1.3827      2.00000
    399       1.4048      2.00000
    400       1.4174      2.00000
    401       1.4244      2.00000
    402       1.4381      2.00000
    403       1.4440      2.00000
    404       1.4585      2.00000
    405       1.4674      2.00000
    406       1.4847      2.00000
    407       1.4945      2.00000
    408       1.5020      2.00000
    409       1.5178      2.00000
    410       1.5270      2.00000
    411       1.5558      2.00000
    412       1.5784      2.00000
    413       1.5896      2.00000
    414       1.6122      2.00000
    415       1.6166      2.00000
    416       1.6216      2.00000
    417       1.6394      2.00000
    418       1.6689      2.00000
    419       1.6879      2.00000
    420       1.7084      2.00000
    421       1.7225      2.00000
    422       1.7431      2.00000
    423       1.7578      2.00000
    424       1.7856      2.00000
    425       1.8031      2.00000
    426       1.8147      2.00000
    427       1.8338      2.00000
    428       1.8792      2.00000
    429       1.9312      2.00000
    430       1.9648      2.00000
    431       1.9936      2.00000
    432       2.0429      2.00000
    433       7.2595      0.00000
    434       7.8734      0.00000
    435       8.0079      0.00000
    436       8.0845      0.00000
    437       8.1174      0.00000
    438       8.1273      0.00000
    439       8.2788      0.00000
    440       8.3333      0.00000
    441       8.3746      0.00000
    442       8.4531      0.00000
    443       8.4627      0.00000
    444       8.5058      0.00000
    445       8.5133      0.00000
    446       8.5705      0.00000
    447       8.6203      0.00000
    448       8.6290      0.00000
    449       8.6629      0.00000
    450       8.6903      0.00000
    451       8.7421      0.00000
    452       8.7475      0.00000
    453       8.7586      0.00000
    454       8.7905      0.00000
    455       8.8189      0.00000
    456       8.8393      0.00000
    457       8.8767      0.00000
    458       8.8887      0.00000
    459       8.9109      0.00000
    460       8.9275      0.00000
    461       8.9350      0.00000
    462       8.9608      0.00000
    463       8.9685      0.00000
    464       9.0168      0.00000
    465       9.0228      0.00000
    466       9.0341      0.00000
    467       9.0598      0.00000
    468       9.0896      0.00000
    469       9.0984      0.00000
    470       9.1245      0.00000
    471       9.1396      0.00000
    472       9.1487      0.00000
    473       9.1622      0.00000
    474       9.1783      0.00000
    475       9.1943      0.00000
    476       9.2100      0.00000
    477       9.2256      0.00000
    478       9.2355      0.00000
    479       9.2654      0.00000
    480       9.2768      0.00000
    481       9.2991      0.00000
    482       9.3131      0.00000
    483       9.3264      0.00000
    484       9.3384      0.00000
    485       9.3523      0.00000
    486       9.3616      0.00000
    487       9.3722      0.00000
    488       9.3799      0.00000
    489       9.4026      0.00000
    490       9.4215      0.00000
    491       9.4362      0.00000
    492       9.4419      0.00000
    493       9.4605      0.00000
    494       9.4873      0.00000
    495       9.5075      0.00000
    496       9.5212      0.00000
    497       9.5299      0.00000
    498       9.5408      0.00000
    499       9.5468      0.00000
    500       9.5579      0.00000
    501       9.5767      0.00000
    502       9.5910      0.00000
    503       9.5995      0.00000
    504       9.6084      0.00000
    505       9.6240      0.00000
    506       9.6369      0.00000
    507       9.6508      0.00000
    508       9.6585      0.00000
    509       9.6771      0.00000
    510       9.6881      0.00000
    511       9.6945      0.00000
    512       9.7178      0.00000
    513       9.7262      0.00000
    514       9.7453      0.00000
    515       9.7514      0.00000
    516       9.7602      0.00000
    517       9.8099      0.00000
    518       9.8219      0.00000
    519       9.8357      0.00000
    520       9.8467      0.00000
    521       9.8607      0.00000
    522       9.8730      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3639      2.00000
      2     -36.2578      2.00000
      3     -36.2375      2.00000
      4     -36.1738      2.00000
      5     -36.1578      2.00000
      6     -36.1421      2.00000
      7     -36.1198      2.00000
      8     -35.9750      2.00000
      9     -35.9420      2.00000
     10     -35.9084      2.00000
     11     -35.8515      2.00000
     12     -35.8160      2.00000
     13     -35.7940      2.00000
     14     -35.7871      2.00000
     15     -35.7602      2.00000
     16     -35.7245      2.00000
     17     -35.7190      2.00000
     18     -35.7034      2.00000
     19     -35.6985      2.00000
     20     -35.6927      2.00000
     21     -35.6430      2.00000
     22     -35.5469      2.00000
     23     -35.5447      2.00000
     24     -35.5410      2.00000
     25     -35.5210      2.00000
     26     -35.5002      2.00000
     27     -35.4972      2.00000
     28     -35.4395      2.00000
     29     -35.4357      2.00000
     30     -35.4321      2.00000
     31     -19.0902      2.00000
     32     -18.6619      2.00000
     33     -18.5772      2.00000
     34     -18.4402      2.00000
     35     -18.3868      2.00000
     36     -18.3469      2.00000
     37     -18.2960      2.00000
     38     -18.2810      2.00000
     39     -18.2193      2.00000
     40     -18.2094      2.00000
     41     -18.1259      2.00000
     42     -18.0963      2.00000
     43     -18.0366      2.00000
     44     -18.0326      2.00000
     45     -18.0169      2.00000
     46     -18.0018      2.00000
     47     -17.9797      2.00000
     48     -17.9125      2.00000
     49     -17.8503      2.00000
     50     -17.6596      2.00000
     51     -17.5851      2.00000
     52     -17.5253      2.00000
     53     -17.4996      2.00000
     54     -17.4892      2.00000
     55     -17.4624      2.00000
     56     -17.4436      2.00000
     57     -17.3983      2.00000
     58     -17.3791      2.00000
     59     -17.3527      2.00000
     60     -17.3359      2.00000
     61     -17.3274      2.00000
     62     -17.3106      2.00000
     63     -17.2915      2.00000
     64     -17.2492      2.00000
     65     -17.2274      2.00000
     66     -17.2163      2.00000
     67     -17.2038      2.00000
     68     -17.2010      2.00000
     69     -17.1851      2.00000
     70     -17.1766      2.00000
     71     -17.1675      2.00000
     72     -17.1515      2.00000
     73     -17.1314      2.00000
     74     -17.1102      2.00000
     75     -17.1040      2.00000
     76     -17.0861      2.00000
     77     -17.0672      2.00000
     78     -17.0515      2.00000
     79     -17.0441      2.00000
     80     -17.0357      2.00000
     81     -17.0246      2.00000
     82     -17.0156      2.00000
     83     -17.0039      2.00000
     84     -16.9871      2.00000
     85     -16.9833      2.00000
     86     -16.9719      2.00000
     87     -16.9661      2.00000
     88     -16.9640      2.00000
     89     -16.9476      2.00000
     90     -16.9423      2.00000
     91     -16.9309      2.00000
     92     -16.9209      2.00000
     93     -16.9092      2.00000
     94     -16.8994      2.00000
     95     -16.8868      2.00000
     96     -16.8718      2.00000
     97     -16.8646      2.00000
     98     -16.8504      2.00000
     99     -16.8414      2.00000
    100     -16.8311      2.00000
    101     -16.8247      2.00000
    102     -16.8148      2.00000
    103     -16.8004      2.00000
    104     -16.7927      2.00000
    105     -16.7835      2.00000
    106     -16.7755      2.00000
    107     -16.7712      2.00000
    108     -16.7660      2.00000
    109     -16.7477      2.00000
    110     -16.7424      2.00000
    111     -16.7328      2.00000
    112     -16.7304      2.00000
    113     -16.7124      2.00000
    114     -16.7042      2.00000
    115     -16.7011      2.00000
    116     -16.6884      2.00000
    117     -16.6756      2.00000
    118     -16.6730      2.00000
    119     -16.6572      2.00000
    120     -16.6416      2.00000
    121     -16.6237      2.00000
    122     -16.6196      2.00000
    123     -16.6018      2.00000
    124     -16.5909      2.00000
    125     -16.5870      2.00000
    126     -16.5766      2.00000
    127     -16.5690      2.00000
    128     -16.5562      2.00000
    129     -16.5464      2.00000
    130     -16.5451      2.00000
    131     -16.5325      2.00000
    132     -16.4909      2.00000
    133     -16.4707      2.00000
    134     -16.4404      2.00000
    135     -16.4340      2.00000
    136     -16.4036      2.00000
    137     -16.3990      2.00000
    138     -16.3691      2.00000
    139     -16.3401      2.00000
    140     -15.7775      2.00000
    141     -15.7044      2.00000
    142     -15.6786      2.00000
    143     -15.6284      2.00000
    144     -15.5708      2.00000
    145     -15.5076      2.00000
    146     -15.5021      2.00000
    147     -15.4695      2.00000
    148     -15.4481      2.00000
    149     -15.4104      2.00000
    150     -15.3947      2.00000
    151     -15.3888      2.00000
    152     -15.3500      2.00000
    153     -15.3382      2.00000
    154     -15.3286      2.00000
    155     -15.3181      2.00000
    156     -15.3000      2.00000
    157     -15.2785      2.00000
    158     -15.2429      2.00000
    159     -15.2258      2.00000
    160     -15.2133      2.00000
    161     -15.2112      2.00000
    162     -15.1965      2.00000
    163     -15.1907      2.00000
    164     -15.1736      2.00000
    165     -15.1719      2.00000
    166     -15.1674      2.00000
    167     -15.1581      2.00000
    168     -15.1329      2.00000
    169     -15.1065      2.00000
    170     -15.0956      2.00000
    171     -15.0841      2.00000
    172     -15.0732      2.00000
    173     -15.0482      2.00000
    174     -15.0446      2.00000
    175     -15.0323      2.00000
    176     -15.0079      2.00000
    177     -14.9974      2.00000
    178     -14.9854      2.00000
    179     -14.9778      2.00000
    180     -14.9557      2.00000
    181     -14.9354      2.00000
    182     -14.9200      2.00000
    183     -14.9115      2.00000
    184     -14.8927      2.00000
    185     -14.8873      2.00000
    186     -14.8662      2.00000
    187     -14.8559      2.00000
    188     -14.8425      2.00000
    189     -14.8255      2.00000
    190     -14.7957      2.00000
    191     -14.7913      2.00000
    192     -14.7683      2.00000
    193     -14.7589      2.00000
    194     -14.7298      2.00000
    195     -14.7165      2.00000
    196     -14.5586      2.00000
    197     -14.5272      2.00000
    198     -14.4579      2.00000
    199      -6.7427      2.00000
    200      -5.4293      2.00000
    201      -5.3468      2.00000
    202      -5.2319      2.00000
    203      -5.0952      2.00000
    204      -5.0732      2.00000
    205      -4.9926      2.00000
    206      -4.9693      2.00000
    207      -4.9645      2.00000
    208      -4.9338      2.00000
    209      -4.8805      2.00000
    210      -4.7991      2.00000
    211      -4.7895      2.00000
    212      -4.7520      2.00000
    213      -4.7063      2.00000
    214      -4.6760      2.00000
    215      -4.6598      2.00000
    216      -4.6009      2.00000
    217      -4.5364      2.00000
    218      -3.6942      2.00000
    219      -3.4870      2.00000
    220      -3.3856      2.00000
    221      -3.2594      2.00000
    222      -3.2417      2.00000
    223      -3.1386      2.00000
    224      -3.1150      2.00000
    225      -3.0900      2.00000
    226      -3.0749      2.00000
    227      -3.0539      2.00000
    228      -3.0157      2.00000
    229      -2.9952      2.00000
    230      -2.9779      2.00000
    231      -2.9600      2.00000
    232      -2.9478      2.00000
    233      -2.9214      2.00000
    234      -2.8980      2.00000
    235      -2.8699      2.00000
    236      -2.8441      2.00000
    237      -2.8065      2.00000
    238      -2.7887      2.00000
    239      -2.7676      2.00000
    240      -2.7445      2.00000
    241      -2.7415      2.00000
    242      -2.7381      2.00000
    243      -2.7216      2.00000
    244      -2.7052      2.00000
    245      -2.6903      2.00000
    246      -2.6664      2.00000
    247      -2.6607      2.00000
    248      -2.6309      2.00000
    249      -2.6237      2.00000
    250      -2.5955      2.00000
    251      -2.5851      2.00000
    252      -2.5645      2.00000
    253      -2.5581      2.00000
    254      -2.5531      2.00000
    255      -2.5115      2.00000
    256      -2.4969      2.00000
    257      -2.4745      2.00000
    258      -2.4415      2.00000
    259      -2.4123      2.00000
    260      -2.4079      2.00000
    261      -2.3955      2.00000
    262      -2.3806      2.00000
    263      -2.3442      2.00000
    264      -2.3333      2.00000
    265      -2.3006      2.00000
    266      -2.2768      2.00000
    267      -2.2607      2.00000
    268      -2.2245      2.00000
    269      -2.2056      2.00000
    270      -2.1852      2.00000
    271      -2.1770      2.00000
    272      -2.1448      2.00000
    273      -2.1192      2.00000
    274      -2.0820      2.00000
    275      -2.0267      2.00000
    276      -1.9602      2.00000
    277      -1.6817      2.00000
    278      -1.6447      2.00000
    279      -1.2184      2.00000
    280      -1.1334      2.00000
    281      -1.0610      2.00000
    282      -1.0438      2.00000
    283      -1.0094      2.00000
    284      -0.9701      2.00000
    285      -0.9529      2.00000
    286      -0.8692      2.00000
    287      -0.8654      2.00000
    288      -0.8103      2.00000
    289      -0.8054      2.00000
    290      -0.7821      2.00000
    291      -0.7640      2.00000
    292      -0.7472      2.00000
    293      -0.7191      2.00000
    294      -0.7041      2.00000
    295      -0.6986      2.00000
    296      -0.6812      2.00000
    297      -0.6689      2.00000
    298      -0.6394      2.00000
    299      -0.6271      2.00000
    300      -0.6194      2.00000
    301      -0.6097      2.00000
    302      -0.5573      2.00000
    303      -0.5468      2.00000
    304      -0.5375      2.00000
    305      -0.5234      2.00000
    306      -0.4918      2.00000
    307      -0.4637      2.00000
    308      -0.4513      2.00000
    309      -0.4359      2.00000
    310      -0.4268      2.00000
    311      -0.3843      2.00000
    312      -0.3756      2.00000
    313      -0.3687      2.00000
    314      -0.3496      2.00000
    315      -0.3417      2.00000
    316      -0.3147      2.00000
    317      -0.3082      2.00000
    318      -0.2990      2.00000
    319      -0.2867      2.00000
    320      -0.2786      2.00000
    321      -0.2668      2.00000
    322      -0.2358      2.00000
    323      -0.2278      2.00000
    324      -0.2175      2.00000
    325      -0.2085      2.00000
    326      -0.2001      2.00000
    327      -0.1795      2.00000
    328      -0.1637      2.00000
    329      -0.1401      2.00000
    330      -0.1284      2.00000
    331      -0.1193      2.00000
    332      -0.1173      2.00000
    333      -0.0876      2.00000
    334      -0.0659      2.00000
    335      -0.0462      2.00000
    336      -0.0100      2.00000
    337       0.0054      2.00000
    338       0.0156      2.00000
    339       0.0436      2.00000
    340       0.0487      2.00000
    341       0.0706      2.00000
    342       0.0867      2.00000
    343       0.0960      2.00000
    344       0.1271      2.00000
    345       0.1539      2.00000
    346       0.1760      2.00000
    347       0.2007      2.00000
    348       0.2158      2.00000
    349       0.2214      2.00000
    350       0.2459      2.00000
    351       0.2548      2.00000
    352       0.2814      2.00000
    353       0.3055      2.00000
    354       0.3366      2.00000
    355       0.3496      2.00000
    356       0.3832      2.00000
    357       0.4097      2.00000
    358       0.4205      2.00000
    359       0.4505      2.00000
    360       0.4779      2.00000
    361       0.4951      2.00000
    362       0.5261      2.00000
    363       0.5501      2.00000
    364       0.5577      2.00000
    365       0.6477      2.00000
    366       0.6769      2.00000
    367       0.6866      2.00000
    368       0.7075      2.00000
    369       0.7228      2.00000
    370       0.8535      2.00000
    371       0.8692      2.00000
    372       0.8945      2.00000
    373       0.9318      2.00000
    374       0.9708      2.00000
    375       0.9821      2.00000
    376       1.0052      2.00000
    377       1.0400      2.00000
    378       1.0558      2.00000
    379       1.0693      2.00000
    380       1.0921      2.00000
    381       1.1068      2.00000
    382       1.1117      2.00000
    383       1.1659      2.00000
    384       1.1726      2.00000
    385       1.2049      2.00000
    386       1.2211      2.00000
    387       1.2259      2.00000
    388       1.2440      2.00000
    389       1.2481      2.00000
    390       1.2615      2.00000
    391       1.2736      2.00000
    392       1.2834      2.00000
    393       1.3045      2.00000
    394       1.3364      2.00000
    395       1.3390      2.00000
    396       1.3495      2.00000
    397       1.3717      2.00000
    398       1.3913      2.00000
    399       1.4031      2.00000
    400       1.4104      2.00000
    401       1.4184      2.00000
    402       1.4292      2.00000
    403       1.4362      2.00000
    404       1.4615      2.00000
    405       1.4748      2.00000
    406       1.4811      2.00000
    407       1.5052      2.00000
    408       1.5085      2.00000
    409       1.5242      2.00000
    410       1.5416      2.00000
    411       1.5564      2.00000
    412       1.5714      2.00000
    413       1.5994      2.00000
    414       1.6065      2.00000
    415       1.6151      2.00000
    416       1.6204      2.00000
    417       1.6487      2.00000
    418       1.6575      2.00000
    419       1.6916      2.00000
    420       1.7054      2.00000
    421       1.7158      2.00000
    422       1.7359      2.00000
    423       1.7644      2.00000
    424       1.7807      2.00000
    425       1.8015      2.00000
    426       1.8141      2.00000
    427       1.8373      2.00000
    428       1.8772      2.00000
    429       1.9334      2.00000
    430       1.9664      2.00000
    431       1.9924      2.00000
    432       2.0423      2.00000
    433       7.1975      0.00000
    434       7.9469      0.00000
    435       7.9730      0.00000
    436       8.0734      0.00000
    437       8.0933      0.00000
    438       8.1398      0.00000
    439       8.2834      0.00000
    440       8.3197      0.00000
    441       8.3902      0.00000
    442       8.4679      0.00000
    443       8.4899      0.00000
    444       8.5155      0.00000
    445       8.5560      0.00000
    446       8.5865      0.00000
    447       8.6013      0.00000
    448       8.6180      0.00000
    449       8.6575      0.00000
    450       8.6794      0.00000
    451       8.6928      0.00000
    452       8.7217      0.00000
    453       8.7468      0.00000
    454       8.8024      0.00000
    455       8.8211      0.00000
    456       8.8383      0.00000
    457       8.8588      0.00000
    458       8.8792      0.00000
    459       8.8974      0.00000
    460       8.9404      0.00000
    461       8.9639      0.00000
    462       8.9777      0.00000
    463       9.0025      0.00000
    464       9.0101      0.00000
    465       9.0202      0.00000
    466       9.0477      0.00000
    467       9.0530      0.00000
    468       9.0913      0.00000
    469       9.1005      0.00000
    470       9.1174      0.00000
    471       9.1397      0.00000
    472       9.1600      0.00000
    473       9.1856      0.00000
    474       9.1947      0.00000
    475       9.2152      0.00000
    476       9.2218      0.00000
    477       9.2291      0.00000
    478       9.2404      0.00000
    479       9.2477      0.00000
    480       9.2706      0.00000
    481       9.2793      0.00000
    482       9.2968      0.00000
    483       9.3264      0.00000
    484       9.3416      0.00000
    485       9.3564      0.00000
    486       9.3620      0.00000
    487       9.3654      0.00000
    488       9.3903      0.00000
    489       9.3971      0.00000
    490       9.4172      0.00000
    491       9.4175      0.00000
    492       9.4311      0.00000
    493       9.4705      0.00000
    494       9.4727      0.00000
    495       9.4996      0.00000
    496       9.5170      0.00000
    497       9.5350      0.00000
    498       9.5442      0.00000
    499       9.5643      0.00000
    500       9.5719      0.00000
    501       9.5779      0.00000
    502       9.5837      0.00000
    503       9.6027      0.00000
    504       9.6146      0.00000
    505       9.6274      0.00000
    506       9.6418      0.00000
    507       9.6592      0.00000
    508       9.6728      0.00000
    509       9.6935      0.00000
    510       9.7009      0.00000
    511       9.7049      0.00000
    512       9.7136      0.00000
    513       9.7257      0.00000
    514       9.7555      0.00000
    515       9.7588      0.00000
    516       9.7876      0.00000
    517       9.8017      0.00000
    518       9.8066      0.00000
    519       9.8288      0.00000
    520       9.8429      0.00000
    521       9.8623      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.378   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.378   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16939.62019-16772.59468-15840.23879    30.92505   -12.10314   -54.09287
  Hartree  5566.24615  5646.03715  6093.20600    15.02976     3.43629   -24.19313
  E(xc)   -4053.85494 -4053.20799 -4048.92231     0.16711    -0.24302    -0.12727
  Local   -1905.33511 -2132.11153 -3451.54995   -38.73250    -2.18677    71.30593
  n-local -2183.63013 -2183.03703 -2199.85752     1.11963     1.01876    -0.49541
  augment  1164.24389  1163.00200  1165.14850    -0.63557     0.54191     0.53180
  Kinetic 15139.26153 15116.76355 15069.31690   -12.31212     8.59805     6.76209
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78532   -51.24504   -48.99368    -4.43863    -0.93792    -0.30886
  in kB     -47.70585   -50.11114   -47.90960    -4.34041    -0.91716    -0.30203
  external pressure =      -48.58 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.367E+01 0.989E+02   -.113E+03 0.593E+01 -.125E+03   0.178E+02 -.959E+01 0.266E+02   0.192E-03 0.336E-03 -.638E-03
   0.982E+02 0.455E+00 0.103E+03   -.119E+03 0.706E+01 -.129E+03   0.204E+02 -.751E+01 0.264E+02   0.153E-03 0.393E-03 -.660E-04
   0.105E+03 0.606E+01 0.890E+02   -.123E+03 0.405E+01 -.115E+03   0.177E+02 -.101E+02 0.256E+02   0.304E-03 0.435E-03 0.892E-03
   -.886E+02 0.379E+01 -.958E+02   0.105E+03 -.152E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.248E-03 0.277E-03 -.236E-03
   -.110E+03 0.177E+01 -.105E+03   0.129E+03 -.110E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.627E-04 0.368E-03 0.107E-02
   -.891E+02 -.168E+01 -.102E+03   0.106E+03 -.885E+01 0.129E+03   -.168E+02 0.105E+02 -.275E+02   0.284E-03 0.293E-03 -.637E-03
   -.501E+02 0.789E+02 0.987E+02   0.510E+02 -.988E+02 -.125E+03   -.859E+00 0.199E+02 0.266E+02   -.406E-03 0.115E-04 -.657E-03
   -.572E+02 0.781E+02 0.103E+03   0.614E+02 -.988E+02 -.130E+03   -.420E+01 0.208E+02 0.269E+02   -.338E-03 -.879E-04 -.508E-04
   -.598E+02 0.896E+02 0.847E+02   0.601E+02 -.110E+03 -.110E+03   -.277E+00 0.203E+02 0.250E+02   -.606E-03 0.126E-03 0.841E-03
   0.411E+02 -.728E+02 -.941E+02   -.396E+02 0.924E+02 0.120E+03   -.144E+01 -.196E+02 -.264E+02   -.545E-03 -.238E-04 -.253E-03
   0.667E+02 -.859E+02 -.104E+03   -.692E+02 0.107E+03 0.132E+03   0.244E+01 -.207E+02 -.275E+02   -.273E-03 -.243E-03 0.992E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.579E+00 -.197E+02 -.274E+02   -.458E-03 0.397E-04 -.653E-03
   -.419E+02 -.821E+02 0.997E+02   0.587E+02 0.921E+02 -.127E+03   -.168E+02 -.998E+01 0.269E+02   0.183E-03 -.397E-03 -.636E-03
   -.375E+02 -.829E+02 0.100E+03   0.546E+02 0.923E+02 -.128E+03   -.170E+02 -.944E+01 0.276E+02   0.207E-03 -.468E-03 -.918E-04
   -.441E+02 -.909E+02 0.101E+03   0.612E+02 0.100E+03 -.128E+03   -.171E+02 -.917E+01 0.260E+02   0.208E-03 -.718E-03 0.846E-03
   0.392E+02 0.700E+02 -.106E+03   -.562E+02 -.777E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   0.132E-03 -.440E-03 -.128E-03
   0.528E+02 0.724E+02 -.100E+03   -.706E+02 -.808E+02 0.128E+03   0.177E+02 0.837E+01 -.279E+02   0.409E-03 0.957E-04 0.828E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.892E+01 -.278E+02   0.152E-03 -.323E-03 -.612E-03
   -.912E+02 -.489E+01 0.101E+03   0.109E+03 -.426E+01 -.128E+03   -.173E+02 0.915E+01 0.273E+02   0.129E-03 0.362E-03 -.619E-03
   -.982E+02 -.127E+01 0.101E+03   0.115E+03 -.852E+01 -.129E+03   -.164E+02 0.979E+01 0.287E+02   0.353E-03 0.327E-03 0.978E-03
   -.922E+02 -.109E+01 0.101E+03   0.109E+03 -.855E+01 -.128E+03   -.170E+02 0.964E+01 0.264E+02   0.150E-03 0.408E-03 -.651E-03
   0.853E+02 0.724E-01 -.103E+03   -.101E+03 0.105E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   0.135E-03 0.415E-03 -.579E-03
   0.865E+02 -.312E+01 -.881E+02   -.101E+03 0.142E+02 0.116E+03   0.146E+02 -.111E+02 -.274E+02   0.159E-05 0.190E-03 0.928E-03
   0.849E+02 0.509E+01 -.103E+03   -.101E+03 0.494E+01 0.132E+03   0.164E+02 -.100E+02 -.281E+02   0.252E-03 0.332E-03 -.390E-03
   0.521E+02 -.787E+02 0.100E+03   -.523E+02 0.987E+02 -.127E+03   0.233E+00 -.201E+02 0.272E+02   -.476E-03 -.732E-04 -.569E-03
   0.587E+02 -.780E+02 0.102E+03   -.584E+02 0.974E+02 -.130E+03   -.358E+00 -.195E+02 0.283E+02   -.314E-03 0.216E-03 0.940E-03
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.227E-01 -.196E+02 0.266E+02   -.451E-03 -.843E-04 -.648E-03
   -.443E+02 0.750E+02 -.102E+03   0.429E+02 -.944E+02 0.130E+03   0.135E+01 0.193E+02 -.272E+02   -.490E-03 -.947E-04 -.568E-03
   -.453E+02 0.803E+02 -.829E+02   0.419E+02 -.995E+02 0.109E+03   0.336E+01 0.192E+02 -.258E+02   -.134E-03 -.756E-04 0.953E-03
   -.486E+02 0.757E+02 -.102E+03   0.478E+02 -.955E+02 0.130E+03   0.723E+00 0.198E+02 -.282E+02   -.473E-03 0.339E-04 -.381E-03
   0.418E+02 0.838E+02 0.101E+03   -.586E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   0.251E-03 -.405E-03 -.604E-03
   0.506E+02 0.685E+02 0.104E+03   -.668E+02 -.797E+02 -.129E+03   0.162E+02 0.111E+02 0.256E+02   -.180E-03 -.169E-02 0.127E-02
   0.456E+02 0.809E+02 0.976E+02   -.628E+02 -.910E+02 -.124E+03   0.172E+02 0.101E+02 0.260E+02   0.279E-03 -.374E-03 -.631E-03
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.913E+01 -.270E+02   0.296E-03 -.315E-03 -.592E-03
   -.499E+02 -.722E+02 -.997E+02   0.678E+02 0.813E+02 0.125E+03   -.179E+02 -.902E+01 -.253E+02   0.204E-03 -.556E-03 0.796E-03
   -.414E+02 -.819E+02 -.100E+03   0.591E+02 0.922E+02 0.128E+03   -.176E+02 -.103E+02 -.279E+02   0.165E-03 -.274E-03 -.511E-03
   -.653E+02 -.238E+02 -.308E+01   0.910E+02 0.429E+02 0.343E+01   -.257E+02 -.191E+02 -.342E+00   0.333E-04 -.498E-04 -.665E-03
   -.749E+02 -.248E+02 -.527E+01   0.101E+03 0.442E+02 0.657E+01   -.259E+02 -.194E+02 -.130E+01   0.685E-04 -.192E-03 0.634E-03
   -.656E+02 -.247E+02 -.119E+01   0.917E+02 0.435E+02 0.162E+01   -.260E+02 -.188E+02 -.421E+00   -.129E-03 -.498E-04 0.244E-03
   0.625E+02 0.250E+02 0.275E+01   -.884E+02 -.439E+02 -.312E+01   0.259E+02 0.189E+02 0.368E+00   -.707E-04 -.963E-04 -.587E-03
   0.756E+02 0.221E+02 0.373E+01   -.997E+02 -.432E+02 -.424E+01   0.241E+02 0.211E+02 0.508E+00   0.144E-03 -.213E-03 0.135E-02
   0.640E+02 0.231E+02 0.494E+00   -.897E+02 -.422E+02 -.439E+00   0.257E+02 0.191E+02 -.556E-01   0.138E-03 0.356E-04 -.850E-03
   0.523E+02 -.411E+02 -.311E+01   -.818E+02 0.538E+02 0.324E+01   0.295E+02 -.127E+02 -.129E+00   0.150E-04 0.416E-04 -.698E-03
   0.535E+02 -.332E+02 -.342E+01   -.829E+02 0.468E+02 0.321E+01   0.294E+02 -.136E+02 0.211E+00   -.121E-03 0.528E-04 0.462E-03
   0.511E+02 -.474E+02 0.195E+01   -.804E+02 0.605E+02 -.145E+01   0.293E+02 -.131E+02 -.505E+00   0.114E-03 -.174E-03 0.181E-03
   -.521E+02 0.474E+02 0.207E+01   0.812E+02 -.602E+02 -.261E+01   -.291E+02 0.127E+02 0.534E+00   0.155E-03 -.586E-04 -.593E-03
   -.596E+02 0.160E+02 0.594E+01   0.904E+02 -.263E+02 -.640E+01   -.308E+02 0.103E+02 0.470E+00   -.175E-03 -.387E-03 0.140E-02
   -.524E+02 0.428E+02 0.592E+00   0.819E+02 -.555E+02 -.689E+00   -.295E+02 0.128E+02 0.102E+00   -.106E-03 0.128E-03 -.805E-03
   0.111E+02 0.663E+02 0.185E+01   -.734E+01 -.981E+02 -.211E+01   -.375E+01 0.318E+02 0.261E+00   -.889E-04 -.639E-04 -.682E-03
   0.336E+01 0.683E+02 0.659E+01   0.147E+01 -.100E+03 -.698E+01   -.482E+01 0.317E+02 0.373E+00   0.951E-04 -.445E-04 0.428E-03
   0.995E+01 0.701E+02 0.397E+01   -.627E+01 -.102E+03 -.409E+01   -.367E+01 0.319E+02 0.121E+00   -.138E-04 0.971E-04 0.237E-03
   -.861E+01 -.705E+02 -.824E+01   0.512E+01 0.103E+03 0.905E+01   0.349E+01 -.321E+02 -.810E+00   -.976E-04 0.101E-03 -.567E-03
   0.782E+01 -.613E+02 -.160E+01   -.146E+02 0.928E+02 0.166E+01   0.677E+01 -.315E+02 -.582E-01   0.911E-04 0.717E-04 0.140E-02
   -.106E+02 -.662E+02 -.345E+01   0.678E+01 0.980E+02 0.393E+01   0.378E+01 -.318E+02 -.476E+00   -.600E-04 -.151E-03 -.823E-03
   -.859E+02 0.129E+02 0.302E+01   0.114E+03 0.185E+01 -.397E+01   -.285E+02 -.148E+02 0.946E+00   -.180E-03 0.399E-03 -.600E-03
   -.823E+02 0.366E+01 0.248E+02   0.110E+03 0.120E+02 -.285E+02   -.279E+02 -.156E+02 0.376E+01   -.116E-03 0.291E-03 0.290E-03
   -.873E+02 0.154E+02 0.156E+01   0.116E+03 -.426E+00 -.210E+01   -.285E+02 -.150E+02 0.542E+00   -.132E-03 0.436E-03 0.327E-03
   0.851E+02 -.138E+02 -.227E+01   -.114E+03 -.956E+00 0.193E+01   0.286E+02 0.148E+02 0.351E+00   -.204E-03 0.348E-03 -.429E-03
   0.637E+02 0.881E+01 -.148E+02   -.899E+02 -.254E+02 0.166E+02   0.262E+02 0.166E+02 -.181E+01   -.118E-03 0.277E-03 0.115E-02
   0.852E+02 -.127E+02 0.161E+01   -.114E+03 -.210E+01 -.191E+01   0.284E+02 0.148E+02 0.298E+00   -.178E-03 0.345E-03 -.740E-03
   0.323E+02 -.805E+02 0.392E+01   -.594E+02 0.978E+02 -.497E+01   0.270E+02 -.172E+02 0.105E+01   -.309E-03 -.332E-03 -.581E-03
   0.350E+02 -.740E+02 0.967E+01   -.623E+02 0.909E+02 -.126E+02   0.273E+02 -.169E+02 0.295E+01   -.172E-03 -.294E-03 0.337E-03
   0.323E+02 -.856E+02 0.378E+01   -.595E+02 0.103E+03 -.453E+01   0.272E+02 -.175E+02 0.763E+00   -.362E-03 -.352E-03 0.385E-03
   -.339E+02 0.837E+02 -.149E+01   0.611E+02 -.101E+03 0.989E+00   -.272E+02 0.176E+02 0.507E+00   -.336E-03 -.336E-03 -.381E-03
   -.527E+02 0.547E+02 -.215E+01   0.806E+02 -.684E+02 0.322E+01   -.279E+02 0.137E+02 -.108E+01   -.269E-03 -.289E-03 0.108E-02
   -.317E+02 0.803E+02 -.968E+00   0.587E+02 -.976E+02 0.975E+00   -.270E+02 0.172E+02 -.377E-02   -.248E-03 -.366E-03 -.766E-03
   0.552E+02 0.675E+02 -.304E+01   -.566E+02 -.996E+02 0.286E+01   0.143E+01 0.321E+02 0.194E+00   0.444E-03 -.392E-04 -.564E-03
   0.681E+02 0.714E+02 -.608E+01   -.710E+02 -.104E+03 0.645E+01   0.286E+01 0.323E+02 -.367E+00   0.182E-03 -.269E-03 0.477E-03
   0.559E+02 0.647E+02 -.319E+01   -.574E+02 -.968E+02 0.394E+01   0.149E+01 0.321E+02 -.733E+00   0.447E-03 -.145E-03 0.378E-03
   -.523E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.122E+02   -.141E+01 -.319E+02 0.214E+01   0.420E-03 -.906E-04 -.476E-03
   -.431E+02 -.636E+02 0.160E+02   0.431E+02 0.950E+02 -.186E+02   0.689E-01 -.314E+02 0.253E+01   0.278E-03 -.587E-03 0.933E-03
   -.546E+02 -.684E+02 0.563E+01   0.560E+02 0.101E+03 -.653E+01   -.139E+01 -.321E+02 0.899E+00   0.430E-03 -.522E-04 -.782E-03
   -.118E+00 0.234E+00 0.295E+02   0.250E+00 0.143E+00 -.624E+02   -.133E+00 -.378E+00 0.329E+02   0.321E-05 -.307E-04 -.330E-03
   -.133E+02 -.307E+02 0.164E+02   0.214E+02 0.490E+02 -.424E+02   -.807E+01 -.182E+02 0.259E+02   0.396E-03 0.762E-03 -.328E-03
   0.206E+01 0.330E+01 0.467E+02   -.214E+01 -.311E+01 -.796E+02   0.751E-01 -.184E+00 0.329E+02   -.522E-05 0.135E-04 0.649E-03
   0.110E+00 -.969E+00 0.274E+02   0.413E+00 0.225E+01 -.601E+02   -.527E+00 -.129E+01 0.327E+02   -.142E-04 -.614E-04 -.657E-04
   0.322E+02 0.694E+02 -.668E+01   -.457E+02 -.107E+03 -.369E+01   0.136E+02 0.374E+02 0.104E+02   0.737E-03 0.170E-02 -.315E-02
   0.184E+00 0.342E+00 0.328E+02   -.221E+00 -.149E+00 -.657E+02   0.366E-01 -.193E+00 0.329E+02   -.128E-05 -.131E-05 -.529E-03
   0.106E+03 0.451E+02 0.750E+00   -.104E+03 -.459E+02 -.700E+00   -.191E+01 0.824E+00 -.465E-01   0.506E-03 -.336E-03 -.131E-02
   0.979E+02 0.333E+02 -.572E+01   -.959E+02 -.339E+02 0.527E+01   -.204E+01 0.641E+00 0.436E+00   0.159E-03 -.486E-03 0.132E-02
   0.111E+03 0.474E+02 0.157E+02   -.110E+03 -.482E+02 -.149E+02   -.183E+01 0.795E+00 -.755E+00   0.482E-03 -.200E-03 0.415E-03
   -.107E+03 -.474E+02 -.286E+01   0.105E+03 0.482E+02 0.245E+01   0.197E+01 -.778E+00 0.412E+00   0.602E-03 -.261E-03 -.925E-03
   -.108E+03 -.605E+02 -.219E+01   0.106E+03 0.596E+02 0.244E+01   0.264E+01 0.903E+00 -.269E+00   0.300E-03 -.551E-03 0.250E-02
   -.108E+03 -.473E+02 0.127E+02   0.106E+03 0.481E+02 -.122E+02   0.200E+01 -.779E+00 -.521E+00   0.504E-03 -.386E-03 -.149E-02
   -.961E+02 0.698E+02 0.227E+01   0.957E+02 -.677E+02 -.223E+01   0.335E+00 -.211E+01 -.399E-01   0.101E-03 0.611E-03 -.127E-02
   -.908E+02 0.595E+02 -.904E+01   0.906E+02 -.577E+02 0.793E+01   0.228E+00 -.176E+01 0.110E+01   0.247E-04 0.739E-03 0.831E-03
   -.975E+02 0.775E+02 0.220E+02   0.973E+02 -.755E+02 -.212E+02   0.104E+00 -.205E+01 -.761E+00   0.198E-04 0.687E-03 0.588E-03
   0.891E+02 -.734E+02 -.117E+01   -.889E+02 0.713E+02 0.926E+00   -.233E+00 0.213E+01 0.252E+00   0.429E-04 0.627E-03 -.933E-03
   0.116E+03 -.463E+02 -.139E+01   -.113E+03 0.443E+02 0.160E+01   -.281E+01 0.198E+01 -.220E+00   -.876E-04 0.807E-03 0.205E-02
   0.954E+02 -.697E+02 0.912E+01   -.951E+02 0.675E+02 -.861E+01   -.322E+00 0.211E+01 -.498E+00   0.580E-04 0.655E-03 -.152E-02
   -.109E+02 -.118E+03 0.334E+01   0.925E+01 0.117E+03 -.325E+01   0.162E+01 0.134E+01 -.952E-01   -.579E-03 -.237E-03 -.129E-02
   0.276E+01 -.107E+03 -.888E+01   -.388E+01 0.106E+03 0.808E+01   0.108E+01 0.147E+01 0.798E+00   -.593E-04 -.973E-04 0.663E-03
   -.813E+01 -.119E+03 0.256E+02   0.649E+01 0.118E+03 -.248E+02   0.164E+01 0.119E+01 -.819E+00   -.527E-03 -.302E-03 0.609E-03
   0.148E+02 0.112E+03 -.692E+01   -.131E+02 -.111E+03 0.644E+01   -.172E+01 -.129E+01 0.487E+00   -.463E-03 -.217E-03 -.926E-03
   -.380E+02 0.116E+03 -.774E+00   0.371E+02 -.113E+03 0.760E+00   0.863E+00 -.325E+01 0.122E-01   -.747E-05 -.181E-03 0.209E-02
   0.118E+02 0.117E+03 0.911E+01   -.102E+02 -.116E+03 -.862E+01   -.164E+01 -.132E+01 -.483E+00   -.570E-03 -.228E-03 -.158E-02
   0.240E+01 0.710E+01 -.648E+02   -.211E+01 -.707E+01 0.644E+02   -.293E+00 -.397E-01 0.468E+00   -.102E-05 0.197E-04 -.386E-03
   -.136E+02 0.103E+01 -.356E+02   0.133E+02 -.110E+01 0.364E+02   0.363E+00 0.519E-01 -.809E+00   -.558E-04 -.432E-04 0.171E-02
   0.192E+01 0.798E+00 -.500E+02   -.186E+01 -.787E+00 0.504E+02   -.613E-01 -.160E-01 -.378E+00   0.156E-04 0.437E-05 -.185E-02
   0.299E+01 0.153E+02 0.382E+02   -.288E+01 -.149E+02 -.390E+02   -.115E+00 -.345E+00 0.758E+00   0.811E-04 -.345E-04 -.568E-03
   0.312E+01 -.880E+01 0.662E+02   -.340E+01 0.880E+01 -.653E+02   0.280E+00 -.748E-02 -.916E+00   0.506E-04 -.398E-04 0.180E-02
   -.676E+00 -.559E+00 0.539E+02   0.682E+00 0.556E+00 -.538E+02   -.786E-02 0.385E-02 -.943E-01   0.253E-05 0.988E-05 -.190E-02
   0.476E+01 0.916E+00 -.625E+02   -.462E+01 -.925E+00 0.623E+02   -.141E+00 0.334E-02 0.214E+00   -.499E-05 0.976E-04 -.106E-02
   0.908E+01 -.199E+02 -.568E+02   -.939E+01 0.196E+02 0.561E+02   0.301E+00 0.276E+00 0.663E+00   0.542E-04 -.382E-04 0.230E-02
   0.297E+01 -.506E+00 -.400E+02   -.291E+01 0.503E+00 0.409E+02   -.529E-01 -.506E-02 -.895E+00   -.137E-04 0.840E-04 -.765E-03
   -.614E+01 0.341E+01 0.429E+02   0.609E+01 -.339E+01 -.433E+02   0.485E-01 -.232E-01 0.457E+00   0.233E-04 0.156E-04 -.104E-02
   -.148E+02 0.256E+02 0.372E+02   0.148E+02 -.255E+02 -.381E+02   0.321E-01 -.166E+00 0.940E+00   -.891E-04 -.753E-04 0.232E-02
   -.394E+01 -.142E+01 0.677E+02   0.383E+01 0.144E+01 -.671E+02   0.109E+00 -.215E-01 -.605E+00   -.752E-05 -.490E-04 -.734E-03
   0.103E+02 0.411E+02 0.504E+00   -.113E+02 -.404E+02 -.355E+00   0.101E+01 -.756E+00 -.144E+00   -.707E-05 0.815E-03 -.665E-03
   0.876E+01 0.338E+02 0.939E+01   -.990E+01 -.332E+02 -.933E+01   0.115E+01 -.607E+00 -.633E-01   -.816E-04 0.648E-03 0.504E-03
   0.850E+01 0.443E+02 -.565E+00   -.949E+01 -.434E+02 0.102E+01   0.100E+01 -.838E+00 -.447E+00   0.487E-04 0.708E-03 0.279E-03
   -.668E+01 -.431E+02 -.369E-02   0.767E+01 0.423E+02 -.129E+00   -.993E+00 0.837E+00 0.132E+00   0.462E-04 0.686E-03 -.440E-03
   -.200E+02 -.338E+02 -.346E+01   0.218E+02 0.327E+02 0.337E+01   -.180E+01 0.106E+01 0.807E-01   -.100E-03 0.659E-03 0.122E-02
   -.981E+01 -.411E+02 0.156E+01   0.108E+02 0.403E+02 -.116E+01   -.102E+01 0.769E+00 -.385E+00   -.241E-04 0.884E-03 -.808E-03
   -.410E+02 -.130E+02 0.588E+00   0.409E+02 0.117E+02 -.444E+00   0.174E+00 0.129E+01 -.137E+00   -.701E-03 -.381E-03 -.664E-03
   -.413E+02 -.132E+02 0.510E+01   0.411E+02 0.120E+02 -.548E+01   0.165E+00 0.122E+01 0.379E+00   -.478E-03 -.361E-03 0.509E-03
   -.434E+02 -.138E+02 -.887E+00   0.431E+02 0.126E+02 0.156E+01   0.325E+00 0.117E+01 -.660E+00   -.617E-03 -.308E-03 0.249E-03
   0.408E+02 0.143E+02 0.162E+01   -.405E+02 -.131E+02 -.162E+01   -.263E+00 -.125E+01 0.277E-02   -.651E-03 -.311E-03 -.438E-03
   0.491E+02 0.122E+01 0.443E-01   -.490E+02 0.927E+00 0.569E-01   -.748E-01 -.214E+01 -.118E+00   -.366E-03 -.369E-03 0.122E-02
   0.412E+02 0.123E+02 0.101E+01   -.410E+02 -.110E+02 -.684E+00   -.160E+00 -.129E+01 -.321E+00   -.750E-03 -.468E-03 -.777E-03
   0.316E+02 -.281E+02 -.117E+01   -.304E+02 0.286E+02 0.133E+01   -.114E+01 -.506E+00 -.154E+00   0.725E-03 -.405E-03 -.660E-03
   0.312E+02 -.252E+02 -.467E+01   -.305E+02 0.255E+02 0.416E+01   -.669E+00 -.282E+00 0.508E+00   0.568E-03 -.323E-03 0.310E-03
   0.321E+02 -.339E+02 0.243E+01   -.309E+02 0.343E+02 -.180E+01   -.120E+01 -.410E+00 -.636E+00   0.551E-03 -.429E-03 0.337E-03
   -.301E+02 0.281E+02 0.272E+00   0.288E+02 -.287E+02 -.385E+00   0.127E+01 0.600E+00 0.111E+00   0.581E-03 -.378E-03 -.450E-03
   -.193E+02 0.122E+02 0.929E+01   0.187E+02 -.133E+02 -.802E+01   0.553E+00 0.103E+01 -.127E+01   0.390E-03 -.451E-03 0.119E-02
   -.319E+02 0.288E+02 0.105E+01   0.307E+02 -.292E+02 -.601E+00   0.119E+01 0.478E+00 -.444E+00   0.768E-03 -.408E-03 -.814E-03
   0.119E+01 0.202E+01 -.750E+02   -.133E+01 -.231E+01 0.829E+02   0.132E+00 0.280E+00 -.784E+01   0.486E-05 -.205E-05 -.358E-04
   -.447E+01 -.146E+02 -.724E+02   0.551E+01 0.176E+02 0.797E+02   -.105E+01 -.302E+01 -.738E+01   0.738E-04 0.188E-03 0.135E-03
   -.114E+00 0.266E+00 -.753E+02   0.125E+00 -.305E+00 0.832E+02   -.114E-01 0.365E-01 -.785E+01   0.221E-05 -.170E-05 -.163E-03
   0.269E+00 0.785E+00 -.753E+02   -.307E+00 -.869E+00 0.832E+02   0.356E-01 0.815E-01 -.786E+01   -.122E-06 -.457E-05 -.162E-03
   -.970E+01 -.234E+02 0.470E+02   0.116E+02 0.285E+02 -.520E+02   -.181E+01 -.493E+01 0.504E+01   -.114E-04 -.475E-04 0.131E-03
   0.110E+00 0.924E+00 -.741E+02   -.110E+00 -.102E+01 0.819E+02   -.340E-02 0.870E-01 -.784E+01   -.218E-05 0.531E-06 -.971E-04
   0.134E+02 0.273E+02 -.623E+02   -.152E+02 -.315E+02 0.686E+02   0.191E+01 0.430E+01 -.628E+01   0.316E-04 0.489E-04 0.241E-03
 -----------------------------------------------------------------------------------------------
   -.237E+01 -.130E+02 -.125E+03   -.227E-12 0.497E-13 0.142E-13   0.237E+01 0.130E+02 0.125E+03   0.853E-03 -.103E-02 -.394E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84544      0.70596      0.42815        -0.002726      0.000538      0.000069
      2.69993      0.61742      7.40305         0.018009      0.005379     -0.010326
      2.84637      0.68734     14.24559         0.003480     -0.002917      0.004784
      1.89746      7.54448      6.38490         0.002520     -0.005424     -0.006666
      2.05145      7.56872     13.26841         0.020880     -0.004397      0.001171
      1.89404      7.55904     20.20805         0.003108     -0.000491     -0.001846
      7.57119      2.12713      0.44164        -0.001418     -0.001280      0.001003
      7.69230      2.08733      7.41472        -0.010885      0.005152     -0.007741
      7.49570      2.12497     14.27238        -0.012774      0.006291      0.005349
     -2.66187      6.12985      6.35714        -0.013146     -0.001307      0.000241
     -2.85710      6.22547     13.24076        -0.011455      0.001148     -0.003118
     -2.71307      6.14296     20.19493        -0.005123     -0.000977     -0.002764
      3.95348      5.46771      0.42221        -0.000670     -0.004602     -0.001958
      3.95120      5.39545      7.32887        -0.009662     -0.029153     -0.004259
      3.93394      5.38062     14.22046        -0.006689     -0.026661     -0.012976
      0.84110      2.93530      6.42815        -0.003145     -0.004013     -0.004706
      0.77506      2.72298     13.34170        -0.005712      0.021416      0.021206
      0.83852      2.89340     20.22269         0.001112      0.005702      0.002431
      1.93909      7.62420      3.88908        -0.008742     -0.006690     -0.005137
      1.93222      7.55149     10.77743         0.019364      0.004686      0.004788
      1.92736      7.59235     17.70651        -0.003669     -0.002429     -0.000008
      2.93121      0.74096      2.93053         0.000035     -0.003241      0.001396
      3.01012      0.73808      9.88650         0.010056     -0.012322     -0.004298
      2.89884      0.69612     16.74756         0.005360     -0.010504      0.004211
     -2.71389      6.16335      3.85847         0.002629     -0.004553     -0.000359
     -2.72526      6.16902     10.75273        -0.018740      0.003500     -0.001360
     -2.73700      6.15110     17.69203         0.000578      0.000016     -0.001155
      7.46974      2.16966      2.94113        -0.003050     -0.001599      0.002121
      7.34788      2.20085      9.88588        -0.006310     -0.009958     -0.004060
      7.45889      2.15921     16.77066        -0.000717      0.000747      0.004905
      0.83563      2.74328      3.92547        -0.005296     -0.004357     -0.002314
      0.75123      2.47801     10.89412         0.000602     -0.057273      0.023918
      0.82006      2.81069     17.72398        -0.001777     -0.004030      0.004347
      3.96981      5.43216      2.92438        -0.001674      0.003417     -0.000754
      3.96591      5.43682      9.83967         0.003051     -0.020608     -0.001592
      3.95387      5.43765     16.72952        -0.003579      0.017270     -0.012353
     -0.82930      4.04044      1.69461        -0.005472     -0.002274      0.003677
     -0.83599      4.03726      8.69190        -0.001624     -0.010425      0.006906
     -0.85480      4.02252     15.50538        -0.006877      0.004693      0.003597
      5.64091      4.26936      5.10395        -0.005793     -0.003392     -0.003099
      5.65786      4.21859     12.00458         0.005168     -0.011972     -0.002603
      5.62591      4.25504     18.94171        -0.005995     -0.000677     -0.001358
      1.72262      5.54535      1.68224         0.001115     -0.004806      0.000472
      1.72208      5.56880      8.59706         0.000904     -0.005495      0.002794
      1.71052      5.51887     15.48702        -0.004143     -0.009105     -0.007434
      3.07014      2.74885      5.15342        -0.002758     -0.004517     -0.003630
      3.03254      2.66484     12.06468        -0.005881     -0.034634      0.010924
      3.06921      2.75582     18.94668         0.002090     -0.003426      0.004167
     -0.84749      7.01206      1.65944        -0.001252      0.001705     -0.000799
     -0.83396      7.00281      8.58287         0.016289      0.000982     -0.013203
     -0.86648      6.97774     15.46796         0.006752     -0.006308     -0.004670
      5.67457      1.31191      5.17454        -0.001935     -0.003800     -0.001306
      5.65764      1.25187     12.06351         0.010101     -0.002991      0.005760
      5.64480      1.28803     18.96327        -0.000329      0.001025      0.004994
      5.04076      1.05055      1.62045        -0.000183     -0.000658      0.000263
      4.99202      1.06419      8.41957         0.010296      0.002408     -0.002264
      5.02632      1.01770     15.45090         0.003483     -0.004126      0.005263
     -0.23993      7.27865      5.11521        -0.002870     -0.004166      0.004367
     -0.14986      7.18789     12.11876         0.016382     -0.005120     -0.002020
     -0.24370      7.24917     18.92964         0.000953     -0.001796      0.006591
      6.16282      3.85228      1.62575        -0.003513     -0.000742      0.002630
      6.16659      3.84530      8.45448        -0.004440      0.000263      0.002933
      6.13677      3.85570     15.46851        -0.006762      0.002176      0.013692
     -1.34837      4.43106      5.08395        -0.005018     -0.001923      0.007711
     -1.37417      4.53781     12.08954        -0.000694      0.009227     -0.013367
     -1.36658      4.44385     18.93207        -0.003434      0.000123      0.002337
      3.16389      3.42177      1.66053         0.000357     -0.003010      0.005630
      3.10382      3.40844      8.62839        -0.013704     -0.015325      0.009886
      3.14423      3.38949     15.51147         0.001132     -0.006031      0.020168
      1.62590      4.86895      5.05307        -0.004112     -0.004827     -0.001812
      1.52851      4.69905     11.95281         0.005126     -0.025676     -0.040521
      1.62786      4.87833     18.90946         0.001458     -0.001892     -0.001716
      0.01383      0.01435      1.90538        -0.000891     -0.001019     -0.003937
      4.71633      8.16896      8.88060         0.006793      0.019210     -0.091294
      4.76803      8.27610     15.73342        -0.000104      0.000436      0.012994
      0.01113     -0.00338      5.37536        -0.004727     -0.005248      0.002054
      9.58521      0.08146     12.07590         0.035230      0.085922      0.005463
      0.00625      0.01078     19.16717        -0.000306      0.000350     -0.003750
      1.20500      2.08573      1.67227        -0.000830     -0.001532      0.003055
      1.12298      1.99598      8.57017         0.004726      0.002097     -0.018352
      1.20019      2.05507     15.56955         0.003314     -0.007050      0.010412
      3.58021      6.20927      5.09190        -0.003949     -0.005958      0.000608
      3.50645      6.02970     12.04368         0.008832      0.003294     -0.016646
      3.58477      6.20881     18.95365         0.000306     -0.001125      0.000189
      7.17229      0.01605      1.65957        -0.001123     -0.002063      0.001619
      7.11024      0.01595      8.52386         0.002344     -0.009135     -0.011736
      7.16653      0.00401     15.52913         0.002797     -0.000139      0.004667
      2.39244      0.01572      5.09003        -0.003725     -0.004570      0.002297
      2.64594     -0.01085     12.03980         0.004404     -0.003309     -0.002439
      2.40053      0.00554     18.96031         0.000287     -0.002769      0.004502
     -3.57052      6.21419      1.64816        -0.000834     -0.001252      0.002226
     -3.50724      6.19220      8.48366        -0.035892     -0.006332     -0.004291
      5.96124      6.21546     15.50871        -0.001606      0.001112      0.000639
     -1.18722      2.06644      5.10790        -0.003928     -0.003811      0.002864
      8.01367      2.29237     12.06393        -0.040171      0.005003     -0.000088
     -1.19192      2.08303     18.97072         0.000174      0.000381      0.005563
      0.03318      5.50001      6.82669        -0.002904     -0.006587      0.000444
      0.02204      5.46126     13.82729         0.004880     -0.017811     -0.006453
      0.01852      5.51817     20.68973         0.000343     -0.004425      0.003840
      4.74014      2.85648      6.79212        -0.004814     -0.002424     -0.000603
      4.73782      2.77062     13.79388        -0.005256     -0.001217      0.009276
      4.77330      2.78351     20.66454        -0.001223      0.001156      0.005029
      4.80105      2.75605      3.38331        -0.000664     -0.005305      0.002246
      4.76026      2.71868     10.25379        -0.004238     -0.009498     -0.003058
      4.79160      2.74652     17.25701         0.001642     -0.007947      0.006798
     -0.00135      5.56192      3.36405        -0.004560      0.000002      0.002361
     -0.00405      5.58628     10.27759        -0.003536      0.006726     -0.009846
     -0.01103      5.52804     17.23502        -0.000442      0.000656      0.001120
      3.68750      0.27031      1.65880        -0.000012     -0.007880      0.004579
      3.66376      0.25485      8.55996         0.011056     -0.006558     -0.009814
      3.67338      0.23795     15.48721         0.005101     -0.005693      0.003222
      1.11831      8.04937      5.13667        -0.003411     -0.006960     -0.001253
      1.18590      8.00136     12.05996         0.015454     -0.005696     -0.007812
      1.10964      8.02953     18.95651         0.001475     -0.008618      0.007965
      7.51410      3.06928      1.67581         0.002537      0.002508      0.006577
      7.51017      3.06650      8.59960        -0.000909     -0.001331     -0.003097
      7.48073      3.06401     15.51603        -0.008284      0.002490      0.008253
     -2.69246      5.22535      5.09448        -0.001868     -0.001046      0.002443
     -2.75580      5.27902     12.02161        -0.004253      0.003340     -0.015552
     -2.71872      5.22697     18.94412         0.002498      0.003975      0.004213
      3.16728      4.98418      1.67345        -0.007291      0.000969      0.004685
      3.15095      4.97083      8.59089        -0.009876     -0.013525      0.003229
      3.15282      4.95097     15.50033        -0.000137     -0.005325     -0.002860
      1.62259      3.30799      5.13581        -0.005738     -0.002931     -0.002794
      1.55553      3.13848     12.06673        -0.001753     -0.020428     -0.007186
      1.62465      3.31682     18.95593        -0.005789      0.001995      0.008485
     -4.78116      8.23353      6.35312        -0.008395     -0.007573      0.005005
      0.17033      0.47802     12.96685        -0.008171      0.013248     -0.033807
      0.00766      0.00591     20.14613        -0.001155     -0.002876      0.003081
      0.00945      0.00383      2.88356        -0.002432     -0.002737      0.003624
      0.28922      0.79025     11.41026         0.064125      0.181174      0.030199
      4.76874      8.26595     16.71303        -0.003577     -0.006450      0.014531
      4.47847      7.63252      9.66346         0.071809      0.180149      0.039163
 -----------------------------------------------------------------------------------
    total drift:                               -0.000130     -0.005627     -0.001807


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.55997380 eV

  energy  without entropy=     -941.55997380  energy(sigma->0) =     -941.55997380
 
 d Force = 0.1046429E-02[ 0.899E-03, 0.119E-02]  d Energy = 0.1048608E-02-0.218E-05
 d Force =-0.7036291E-01[-0.710E-01,-0.697E-01]  d Ewald  =-0.7036275E-01-0.160E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.78532     -4.43863     -0.30886
     -4.43863    -51.24504     -0.93792
     -0.30886     -0.93792    -48.99368
  FORCES: max atom, RMS     0.197848    0.030451
  FORCE total and by dimension    0.351180    0.181174
  Stress total and by dimension   86.300610   51.245041
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.595E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1740
 eigenvalue spectrum of G is  0.1740


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61462.48 KBytes
  max/ min on nodes  :       5756.80       4785.59

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.43: real time    8.47


----------------------------------------- Iteration   65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.4429903E-02  (-0.4730804E-01)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8753716 magnetization 

 Broyden mixing:
  rms(total) = 0.15816E-01    rms(broyden)= 0.15704E-01
  rms(prec ) = 0.16138E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.90974870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89181191
  PAW double counting   =    101759.95764736  -101756.25958120
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.78969914
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56440410 eV

  energy without entropy =     -941.56440410  energy(sigma->0) =     -941.56440410


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1034189E-02  (-0.1208714E-02)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8753236 magnetization 

 Broyden mixing:
  rms(total) = 0.77762E-02    rms(broyden)= 0.77535E-02
  rms(prec ) = 0.80858E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9742
  0.9742

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.93852169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89372200
  PAW double counting   =    101760.54726440  -101756.84816556
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.76490309
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56543829 eV

  energy without entropy =     -941.56543829  energy(sigma->0) =     -941.56543829


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5074
 total energy-change (2. order) : 0.9099304E-04  (-0.3277008E-04)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8752834 magnetization 

 Broyden mixing:
  rms(total) = 0.47563E-02    rms(broyden)= 0.47538E-02
  rms(prec ) = 0.49532E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6469
  1.0121  2.2818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.95213428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89447701
  PAW double counting   =    101760.55695023  -101756.85704488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.75276105
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56534730 eV

  energy without entropy =     -941.56534730  energy(sigma->0) =     -941.56534730


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) : 0.9860101E-05  (-0.2646264E-04)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8752344 magnetization 

 Broyden mixing:
  rms(total) = 0.14274E-02    rms(broyden)= 0.14255E-02
  rms(prec ) = 0.15183E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4014
  2.2608  0.9717  0.9717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.96875875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89528586
  PAW double counting   =    101760.49414529  -101756.79322107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.73795443
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56533744 eV

  energy without entropy =     -941.56533744  energy(sigma->0) =     -941.56533744


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.94
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.35: real time    1.35

 eigenvalue-minimisations  :  5232
 total energy-change (2. order) : 0.7722745E-05  (-0.1671583E-05)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8752180 magnetization 

 Broyden mixing:
  rms(total) = 0.56824E-03    rms(broyden)= 0.56793E-03
  rms(prec ) = 0.60032E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3916
  2.3493  1.1361  1.1361  0.9448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.96835408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89527717
  PAW double counting   =    101760.46797021  -101756.76705563
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.73833306
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56532972 eV

  energy without entropy =     -941.56532972  energy(sigma->0) =     -941.56532972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   65(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4067
 total energy-change (2. order) :-0.4074536E-07  (-0.6254299E-06)
 number of electron     863.9999998 magnetization 
 augmentation part      122.8752180 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.52323481
  -Hartree energ DENC   =    -17305.96785675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89525839
  PAW double counting   =    101760.42874051  -101756.72777581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.73886176
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56532976 eV

  energy without entropy =     -941.56532976  energy(sigma->0) =     -941.56532976


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2404       2 -71.5663       3 -71.5833       4 -71.3430       5 -71.8353
       6 -71.2535       7 -71.2279       8 -71.5415       9 -71.6462      10 -71.3585
      11 -71.7390      12 -71.2542      13 -71.2417      14 -71.5053      15 -71.6330
      16 -71.3195      17 -71.8191      18 -71.2540      19 -71.2936      20 -71.8326
      21 -71.3347      22 -71.2161      23 -71.6142      24 -71.4639      25 -71.3232
      26 -71.7636      27 -71.3247      28 -71.2068      29 -71.6753      30 -71.4838
      31 -71.2870      32 -72.0410      33 -71.3527      34 -71.2144      35 -71.6309
      36 -71.4761      37 -71.4481      38 -71.8071      39 -71.7734      40 -71.5700
      41 -72.0776      42 -71.5300      43 -71.4505      44 -71.7313      45 -71.7925
      46 -71.5754      47 -72.0269      48 -71.5359      49 -71.4581      50 -71.8044
      51 -71.7512      52 -71.5377      53 -72.1433      54 -71.5290      55 -71.4358
      56 -71.7929      57 -71.7245      58 -71.5147      59 -72.1820      60 -71.5009
      61 -71.4245      62 -71.7835      63 -71.7365      64 -71.5283      65 -72.0964
      66 -71.5002      67 -71.4335      68 -71.7189      69 -71.7535      70 -71.5298
      71 -72.1377      72 -71.5065      73 -70.9058      74 -71.2331      75 -71.1799
      76 -71.0035      77 -74.3129      78 -70.9709      79 -44.3159      80 -44.8303
      81 -44.5069      82 -44.4222      83 -45.2475      84 -44.3974      85 -44.3120
      86 -44.5942      87 -44.5754      88 -44.4234      89 -44.9954      90 -44.3741
      91 -44.3077      92 -44.6593      93 -44.5938      94 -44.4193      95 -45.1092
      96 -44.3717      97 -44.8686      98 -45.0478      99 -44.6475     100 -44.6865
     101 -45.0426     102 -44.5755     103 -44.6893     104 -45.1320     105 -44.7961
     106 -44.5791     107 -44.9949     108 -44.7296     109 -86.2717     110 -86.6235
     111 -86.5640     112 -86.3588     113 -86.9183     114 -86.3400     115 -86.2647
     116 -86.6329     117 -86.5880     118 -86.3756     119 -86.8461     120 -86.3381
     121 -86.2706     122 -86.5880     123 -86.5942     124 -86.3667     125 -86.9542
     126 -86.3462     127 -35.7156     128 -38.0030     129 -35.6799     130 -35.6326
     131 -37.4578     132 -35.8677     133 -36.0638
 
 
 
 E-fermi :   2.2771     XC(G=0): -10.0037     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3655      2.00000
      2     -36.2577      2.00000
      3     -36.2391      2.00000
      4     -36.1708      2.00000
      5     -36.1593      2.00000
      6     -36.1404      2.00000
      7     -36.1187      2.00000
      8     -35.9746      2.00000
      9     -35.9407      2.00000
     10     -35.9093      2.00000
     11     -35.8481      2.00000
     12     -35.8179      2.00000
     13     -35.7955      2.00000
     14     -35.7863      2.00000
     15     -35.7594      2.00000
     16     -35.7248      2.00000
     17     -35.7181      2.00000
     18     -35.7023      2.00000
     19     -35.6982      2.00000
     20     -35.6940      2.00000
     21     -35.6410      2.00000
     22     -35.5476      2.00000
     23     -35.5454      2.00000
     24     -35.5416      2.00000
     25     -35.5213      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4397      2.00000
     29     -35.4361      2.00000
     30     -35.4325      2.00000
     31     -19.0754      2.00000
     32     -18.6517      2.00000
     33     -18.5702      2.00000
     34     -18.4932      2.00000
     35     -18.3587      2.00000
     36     -18.3304      2.00000
     37     -18.3169      2.00000
     38     -18.2775      2.00000
     39     -18.2347      2.00000
     40     -18.2171      2.00000
     41     -18.1005      2.00000
     42     -18.0751      2.00000
     43     -18.0474      2.00000
     44     -18.0355      2.00000
     45     -18.0155      2.00000
     46     -18.0124      2.00000
     47     -17.9661      2.00000
     48     -17.8873      2.00000
     49     -17.8822      2.00000
     50     -17.6890      2.00000
     51     -17.6001      2.00000
     52     -17.5432      2.00000
     53     -17.5105      2.00000
     54     -17.5079      2.00000
     55     -17.4442      2.00000
     56     -17.4312      2.00000
     57     -17.3965      2.00000
     58     -17.3656      2.00000
     59     -17.3608      2.00000
     60     -17.3541      2.00000
     61     -17.3099      2.00000
     62     -17.2982      2.00000
     63     -17.2860      2.00000
     64     -17.2698      2.00000
     65     -17.2467      2.00000
     66     -17.2191      2.00000
     67     -17.2018      2.00000
     68     -17.1965      2.00000
     69     -17.1923      2.00000
     70     -17.1679      2.00000
     71     -17.1561      2.00000
     72     -17.1403      2.00000
     73     -17.1112      2.00000
     74     -17.1097      2.00000
     75     -17.0779      2.00000
     76     -17.0712      2.00000
     77     -17.0626      2.00000
     78     -17.0547      2.00000
     79     -17.0479      2.00000
     80     -17.0470      2.00000
     81     -17.0268      2.00000
     82     -17.0181      2.00000
     83     -17.0133      2.00000
     84     -16.9973      2.00000
     85     -16.9796      2.00000
     86     -16.9677      2.00000
     87     -16.9623      2.00000
     88     -16.9468      2.00000
     89     -16.9429      2.00000
     90     -16.9405      2.00000
     91     -16.9267      2.00000
     92     -16.9093      2.00000
     93     -16.9048      2.00000
     94     -16.8927      2.00000
     95     -16.8784      2.00000
     96     -16.8668      2.00000
     97     -16.8617      2.00000
     98     -16.8555      2.00000
     99     -16.8462      2.00000
    100     -16.8376      2.00000
    101     -16.8295      2.00000
    102     -16.8221      2.00000
    103     -16.8164      2.00000
    104     -16.7977      2.00000
    105     -16.7826      2.00000
    106     -16.7753      2.00000
    107     -16.7652      2.00000
    108     -16.7625      2.00000
    109     -16.7564      2.00000
    110     -16.7479      2.00000
    111     -16.7325      2.00000
    112     -16.7171      2.00000
    113     -16.6978      2.00000
    114     -16.6928      2.00000
    115     -16.6903      2.00000
    116     -16.6799      2.00000
    117     -16.6750      2.00000
    118     -16.6733      2.00000
    119     -16.6616      2.00000
    120     -16.6580      2.00000
    121     -16.6395      2.00000
    122     -16.6288      2.00000
    123     -16.6020      2.00000
    124     -16.5986      2.00000
    125     -16.5792      2.00000
    126     -16.5742      2.00000
    127     -16.5625      2.00000
    128     -16.5600      2.00000
    129     -16.5489      2.00000
    130     -16.5433      2.00000
    131     -16.5395      2.00000
    132     -16.4731      2.00000
    133     -16.4674      2.00000
    134     -16.4489      2.00000
    135     -16.4305      2.00000
    136     -16.4277      2.00000
    137     -16.4029      2.00000
    138     -16.3503      2.00000
    139     -16.3445      2.00000
    140     -15.7722      2.00000
    141     -15.7082      2.00000
    142     -15.6914      2.00000
    143     -15.6755      2.00000
    144     -15.5760      2.00000
    145     -15.5152      2.00000
    146     -15.4794      2.00000
    147     -15.4600      2.00000
    148     -15.4168      2.00000
    149     -15.4064      2.00000
    150     -15.3884      2.00000
    151     -15.3672      2.00000
    152     -15.3656      2.00000
    153     -15.3564      2.00000
    154     -15.3479      2.00000
    155     -15.3089      2.00000
    156     -15.2846      2.00000
    157     -15.2763      2.00000
    158     -15.2420      2.00000
    159     -15.2313      2.00000
    160     -15.2016      2.00000
    161     -15.1997      2.00000
    162     -15.1882      2.00000
    163     -15.1801      2.00000
    164     -15.1774      2.00000
    165     -15.1670      2.00000
    166     -15.1557      2.00000
    167     -15.1460      2.00000
    168     -15.1332      2.00000
    169     -15.1255      2.00000
    170     -15.0959      2.00000
    171     -15.0896      2.00000
    172     -15.0692      2.00000
    173     -15.0601      2.00000
    174     -15.0580      2.00000
    175     -15.0222      2.00000
    176     -14.9851      2.00000
    177     -14.9725      2.00000
    178     -14.9683      2.00000
    179     -14.9561      2.00000
    180     -14.9508      2.00000
    181     -14.9404      2.00000
    182     -14.9332      2.00000
    183     -14.9313      2.00000
    184     -14.9299      2.00000
    185     -14.8941      2.00000
    186     -14.8551      2.00000
    187     -14.8533      2.00000
    188     -14.8394      2.00000
    189     -14.8348      2.00000
    190     -14.8281      2.00000
    191     -14.7909      2.00000
    192     -14.7624      2.00000
    193     -14.7583      2.00000
    194     -14.7445      2.00000
    195     -14.7263      2.00000
    196     -14.5710      2.00000
    197     -14.5371      2.00000
    198     -14.4537      2.00000
    199      -6.7322      2.00000
    200      -5.5252      2.00000
    201      -5.2854      2.00000
    202      -5.2141      2.00000
    203      -5.1623      2.00000
    204      -5.1160      2.00000
    205      -4.9867      2.00000
    206      -4.9541      2.00000
    207      -4.9428      2.00000
    208      -4.9246      2.00000
    209      -4.9110      2.00000
    210      -4.8157      2.00000
    211      -4.7376      2.00000
    212      -4.7311      2.00000
    213      -4.6799      2.00000
    214      -4.6698      2.00000
    215      -4.6452      2.00000
    216      -4.5914      2.00000
    217      -4.5879      2.00000
    218      -3.6557      2.00000
    219      -3.3559      2.00000
    220      -3.3234      2.00000
    221      -3.2299      2.00000
    222      -3.1692      2.00000
    223      -3.0866      2.00000
    224      -3.0824      2.00000
    225      -3.0673      2.00000
    226      -3.0619      2.00000
    227      -3.0307      2.00000
    228      -3.0087      2.00000
    229      -2.9575      2.00000
    230      -2.9361      2.00000
    231      -2.9111      2.00000
    232      -2.8950      2.00000
    233      -2.8625      2.00000
    234      -2.8510      2.00000
    235      -2.8383      2.00000
    236      -2.8356      2.00000
    237      -2.8193      2.00000
    238      -2.8109      2.00000
    239      -2.7905      2.00000
    240      -2.7829      2.00000
    241      -2.7596      2.00000
    242      -2.7481      2.00000
    243      -2.7287      2.00000
    244      -2.7161      2.00000
    245      -2.6649      2.00000
    246      -2.6621      2.00000
    247      -2.6527      2.00000
    248      -2.6342      2.00000
    249      -2.6283      2.00000
    250      -2.6134      2.00000
    251      -2.6027      2.00000
    252      -2.5676      2.00000
    253      -2.5572      2.00000
    254      -2.5322      2.00000
    255      -2.5289      2.00000
    256      -2.5213      2.00000
    257      -2.4739      2.00000
    258      -2.4612      2.00000
    259      -2.4483      2.00000
    260      -2.4417      2.00000
    261      -2.3679      2.00000
    262      -2.3578      2.00000
    263      -2.3514      2.00000
    264      -2.3478      2.00000
    265      -2.3330      2.00000
    266      -2.3144      2.00000
    267      -2.2955      2.00000
    268      -2.2881      2.00000
    269      -2.2863      2.00000
    270      -2.2061      2.00000
    271      -2.1967      2.00000
    272      -2.1910      2.00000
    273      -2.1675      2.00000
    274      -2.1662      2.00000
    275      -2.1110      2.00000
    276      -1.9591      2.00000
    277      -1.6491      2.00000
    278      -1.6399      2.00000
    279      -1.3440      2.00000
    280      -1.2695      2.00000
    281      -1.1125      2.00000
    282      -1.0905      2.00000
    283      -1.0369      2.00000
    284      -1.0058      2.00000
    285      -0.9322      2.00000
    286      -0.9002      2.00000
    287      -0.8798      2.00000
    288      -0.8560      2.00000
    289      -0.8398      2.00000
    290      -0.8196      2.00000
    291      -0.7638      2.00000
    292      -0.7572      2.00000
    293      -0.7279      2.00000
    294      -0.7036      2.00000
    295      -0.6896      2.00000
    296      -0.6690      2.00000
    297      -0.6376      2.00000
    298      -0.6225      2.00000
    299      -0.6048      2.00000
    300      -0.5926      2.00000
    301      -0.5851      2.00000
    302      -0.5726      2.00000
    303      -0.5365      2.00000
    304      -0.5247      2.00000
    305      -0.5181      2.00000
    306      -0.5116      2.00000
    307      -0.4527      2.00000
    308      -0.4347      2.00000
    309      -0.4223      2.00000
    310      -0.4138      2.00000
    311      -0.4106      2.00000
    312      -0.3988      2.00000
    313      -0.3983      2.00000
    314      -0.3788      2.00000
    315      -0.3668      2.00000
    316      -0.3549      2.00000
    317      -0.3071      2.00000
    318      -0.2916      2.00000
    319      -0.2808      2.00000
    320      -0.2759      2.00000
    321      -0.2501      2.00000
    322      -0.2430      2.00000
    323      -0.2365      2.00000
    324      -0.2327      2.00000
    325      -0.1797      2.00000
    326      -0.1775      2.00000
    327      -0.1543      2.00000
    328      -0.1286      2.00000
    329      -0.1101      2.00000
    330      -0.1018      2.00000
    331      -0.0968      2.00000
    332      -0.0877      2.00000
    333      -0.0746      2.00000
    334      -0.0701      2.00000
    335      -0.0369      2.00000
    336      -0.0010      2.00000
    337       0.0051      2.00000
    338       0.0165      2.00000
    339       0.0860      2.00000
    340       0.1072      2.00000
    341       0.1153      2.00000
    342       0.1255      2.00000
    343       0.1412      2.00000
    344       0.1573      2.00000
    345       0.1919      2.00000
    346       0.2074      2.00000
    347       0.2196      2.00000
    348       0.2333      2.00000
    349       0.2556      2.00000
    350       0.2625      2.00000
    351       0.2765      2.00000
    352       0.2881      2.00000
    353       0.3035      2.00000
    354       0.3172      2.00000
    355       0.3708      2.00000
    356       0.3725      2.00000
    357       0.4016      2.00000
    358       0.4035      2.00000
    359       0.4191      2.00000
    360       0.4317      2.00000
    361       0.4434      2.00000
    362       0.4488      2.00000
    363       0.5199      2.00000
    364       0.5219      2.00000
    365       0.5684      2.00000
    366       0.6473      2.00000
    367       0.6500      2.00000
    368       0.7562      2.00000
    369       0.7767      2.00000
    370       0.8463      2.00000
    371       0.8831      2.00000
    372       0.8923      2.00000
    373       0.9253      2.00000
    374       0.9574      2.00000
    375       0.9833      2.00000
    376       1.0033      2.00000
    377       1.0287      2.00000
    378       1.0373      2.00000
    379       1.0456      2.00000
    380       1.0847      2.00000
    381       1.1029      2.00000
    382       1.1211      2.00000
    383       1.1343      2.00000
    384       1.1535      2.00000
    385       1.1598      2.00000
    386       1.1653      2.00000
    387       1.2076      2.00000
    388       1.2223      2.00000
    389       1.2370      2.00000
    390       1.2466      2.00000
    391       1.2546      2.00000
    392       1.2704      2.00000
    393       1.2837      2.00000
    394       1.2867      2.00000
    395       1.3291      2.00000
    396       1.3461      2.00000
    397       1.3721      2.00000
    398       1.3949      2.00000
    399       1.4239      2.00000
    400       1.4358      2.00000
    401       1.4420      2.00000
    402       1.4588      2.00000
    403       1.4678      2.00000
    404       1.4726      2.00000
    405       1.4787      2.00000
    406       1.4976      2.00000
    407       1.5056      2.00000
    408       1.5382      2.00000
    409       1.5609      2.00000
    410       1.5669      2.00000
    411       1.5749      2.00000
    412       1.5867      2.00000
    413       1.5994      2.00000
    414       1.6055      2.00000
    415       1.6471      2.00000
    416       1.6502      2.00000
    417       1.6612      2.00000
    418       1.6878      2.00000
    419       1.7112      2.00000
    420       1.7408      2.00000
    421       1.7516      2.00000
    422       1.7798      2.00000
    423       1.8006      2.00000
    424       1.8178      2.00000
    425       1.8283      2.00000
    426       1.8784      2.00000
    427       1.9106      2.00000
    428       1.9135      2.00000
    429       1.9217      2.00000
    430       1.9889      2.00000
    431       1.9913      2.00000
    432       2.0079      2.00000
    433       6.8196      0.00000
    434       7.5999      0.00000
    435       7.7361      0.00000
    436       8.0591      0.00000
    437       8.1367      0.00000
    438       8.1838      0.00000
    439       8.2099      0.00000
    440       8.4071      0.00000
    441       8.4655      0.00000
    442       8.4994      0.00000
    443       8.5417      0.00000
    444       8.5422      0.00000
    445       8.5494      0.00000
    446       8.5695      0.00000
    447       8.5963      0.00000
    448       8.6261      0.00000
    449       8.6631      0.00000
    450       8.6781      0.00000
    451       8.7152      0.00000
    452       8.7431      0.00000
    453       8.7570      0.00000
    454       8.7698      0.00000
    455       8.8388      0.00000
    456       8.8502      0.00000
    457       8.8574      0.00000
    458       8.8876      0.00000
    459       8.9155      0.00000
    460       8.9349      0.00000
    461       8.9391      0.00000
    462       8.9485      0.00000
    463       8.9520      0.00000
    464       8.9713      0.00000
    465       8.9891      0.00000
    466       9.0054      0.00000
    467       9.0315      0.00000
    468       9.0659      0.00000
    469       9.1031      0.00000
    470       9.1401      0.00000
    471       9.1495      0.00000
    472       9.1537      0.00000
    473       9.1719      0.00000
    474       9.2007      0.00000
    475       9.2145      0.00000
    476       9.2244      0.00000
    477       9.2583      0.00000
    478       9.2722      0.00000
    479       9.2838      0.00000
    480       9.2883      0.00000
    481       9.3053      0.00000
    482       9.3124      0.00000
    483       9.3281      0.00000
    484       9.3370      0.00000
    485       9.3648      0.00000
    486       9.3787      0.00000
    487       9.4033      0.00000
    488       9.4377      0.00000
    489       9.4411      0.00000
    490       9.4482      0.00000
    491       9.4615      0.00000
    492       9.4772      0.00000
    493       9.4918      0.00000
    494       9.4963      0.00000
    495       9.5133      0.00000
    496       9.5198      0.00000
    497       9.5315      0.00000
    498       9.5489      0.00000
    499       9.5859      0.00000
    500       9.5949      0.00000
    501       9.5993      0.00000
    502       9.6256      0.00000
    503       9.6307      0.00000
    504       9.6474      0.00000
    505       9.6616      0.00000
    506       9.6662      0.00000
    507       9.6780      0.00000
    508       9.6967      0.00000
    509       9.7071      0.00000
    510       9.7322      0.00000
    511       9.7435      0.00000
    512       9.7531      0.00000
    513       9.7658      0.00000
    514       9.7718      0.00000
    515       9.7957      0.00000
    516       9.8054      0.00000
    517       9.8141      0.00000
    518       9.8361      0.00000
    519       9.8506      0.00000
    520       9.8570      0.00000
    521       9.8741      0.00000
    522       9.8934      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3655      2.00000
      2     -36.2576      2.00000
      3     -36.2391      2.00000
      4     -36.1708      2.00000
      5     -36.1593      2.00000
      6     -36.1404      2.00000
      7     -36.1187      2.00000
      8     -35.9746      2.00000
      9     -35.9407      2.00000
     10     -35.9093      2.00000
     11     -35.8481      2.00000
     12     -35.8179      2.00000
     13     -35.7955      2.00000
     14     -35.7863      2.00000
     15     -35.7594      2.00000
     16     -35.7248      2.00000
     17     -35.7181      2.00000
     18     -35.7023      2.00000
     19     -35.6982      2.00000
     20     -35.6940      2.00000
     21     -35.6410      2.00000
     22     -35.5476      2.00000
     23     -35.5454      2.00000
     24     -35.5416      2.00000
     25     -35.5213      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4398      2.00000
     29     -35.4361      2.00000
     30     -35.4325      2.00000
     31     -19.0893      2.00000
     32     -18.6798      2.00000
     33     -18.5326      2.00000
     34     -18.4537      2.00000
     35     -18.3832      2.00000
     36     -18.3373      2.00000
     37     -18.3166      2.00000
     38     -18.2684      2.00000
     39     -18.2327      2.00000
     40     -18.1942      2.00000
     41     -18.1171      2.00000
     42     -18.0975      2.00000
     43     -18.0566      2.00000
     44     -18.0358      2.00000
     45     -18.0092      2.00000
     46     -17.9971      2.00000
     47     -17.9758      2.00000
     48     -17.9077      2.00000
     49     -17.8551      2.00000
     50     -17.6431      2.00000
     51     -17.6409      2.00000
     52     -17.5302      2.00000
     53     -17.5026      2.00000
     54     -17.4965      2.00000
     55     -17.4635      2.00000
     56     -17.4479      2.00000
     57     -17.3906      2.00000
     58     -17.3751      2.00000
     59     -17.3394      2.00000
     60     -17.3312      2.00000
     61     -17.3251      2.00000
     62     -17.3005      2.00000
     63     -17.2853      2.00000
     64     -17.2498      2.00000
     65     -17.2311      2.00000
     66     -17.2227      2.00000
     67     -17.2066      2.00000
     68     -17.1955      2.00000
     69     -17.1864      2.00000
     70     -17.1710      2.00000
     71     -17.1601      2.00000
     72     -17.1554      2.00000
     73     -17.1268      2.00000
     74     -17.1036      2.00000
     75     -17.0900      2.00000
     76     -17.0827      2.00000
     77     -17.0667      2.00000
     78     -17.0551      2.00000
     79     -17.0532      2.00000
     80     -17.0386      2.00000
     81     -17.0251      2.00000
     82     -17.0174      2.00000
     83     -17.0132      2.00000
     84     -16.9959      2.00000
     85     -16.9816      2.00000
     86     -16.9764      2.00000
     87     -16.9715      2.00000
     88     -16.9551      2.00000
     89     -16.9475      2.00000
     90     -16.9359      2.00000
     91     -16.9271      2.00000
     92     -16.9162      2.00000
     93     -16.9068      2.00000
     94     -16.8905      2.00000
     95     -16.8870      2.00000
     96     -16.8699      2.00000
     97     -16.8631      2.00000
     98     -16.8531      2.00000
     99     -16.8462      2.00000
    100     -16.8411      2.00000
    101     -16.8193      2.00000
    102     -16.8144      2.00000
    103     -16.8098      2.00000
    104     -16.7957      2.00000
    105     -16.7808      2.00000
    106     -16.7733      2.00000
    107     -16.7670      2.00000
    108     -16.7625      2.00000
    109     -16.7502      2.00000
    110     -16.7425      2.00000
    111     -16.7351      2.00000
    112     -16.7171      2.00000
    113     -16.7134      2.00000
    114     -16.7049      2.00000
    115     -16.6976      2.00000
    116     -16.6942      2.00000
    117     -16.6813      2.00000
    118     -16.6745      2.00000
    119     -16.6570      2.00000
    120     -16.6363      2.00000
    121     -16.6269      2.00000
    122     -16.6196      2.00000
    123     -16.6022      2.00000
    124     -16.5876      2.00000
    125     -16.5845      2.00000
    126     -16.5786      2.00000
    127     -16.5731      2.00000
    128     -16.5573      2.00000
    129     -16.5490      2.00000
    130     -16.5428      2.00000
    131     -16.5335      2.00000
    132     -16.4907      2.00000
    133     -16.4706      2.00000
    134     -16.4420      2.00000
    135     -16.4331      2.00000
    136     -16.4085      2.00000
    137     -16.3969      2.00000
    138     -16.3665      2.00000
    139     -16.3425      2.00000
    140     -15.7778      2.00000
    141     -15.7207      2.00000
    142     -15.6893      2.00000
    143     -15.6370      2.00000
    144     -15.5613      2.00000
    145     -15.5071      2.00000
    146     -15.4900      2.00000
    147     -15.4659      2.00000
    148     -15.4509      2.00000
    149     -15.4102      2.00000
    150     -15.3799      2.00000
    151     -15.3753      2.00000
    152     -15.3612      2.00000
    153     -15.3505      2.00000
    154     -15.3342      2.00000
    155     -15.3040      2.00000
    156     -15.2930      2.00000
    157     -15.2837      2.00000
    158     -15.2447      2.00000
    159     -15.2238      2.00000
    160     -15.2134      2.00000
    161     -15.2093      2.00000
    162     -15.1993      2.00000
    163     -15.1891      2.00000
    164     -15.1791      2.00000
    165     -15.1744      2.00000
    166     -15.1681      2.00000
    167     -15.1490      2.00000
    168     -15.1387      2.00000
    169     -15.1160      2.00000
    170     -15.0952      2.00000
    171     -15.0753      2.00000
    172     -15.0714      2.00000
    173     -15.0524      2.00000
    174     -15.0424      2.00000
    175     -15.0338      2.00000
    176     -15.0132      2.00000
    177     -15.0028      2.00000
    178     -14.9846      2.00000
    179     -14.9772      2.00000
    180     -14.9566      2.00000
    181     -14.9312      2.00000
    182     -14.9193      2.00000
    183     -14.9138      2.00000
    184     -14.8957      2.00000
    185     -14.8843      2.00000
    186     -14.8675      2.00000
    187     -14.8545      2.00000
    188     -14.8450      2.00000
    189     -14.8245      2.00000
    190     -14.7956      2.00000
    191     -14.7875      2.00000
    192     -14.7716      2.00000
    193     -14.7555      2.00000
    194     -14.7304      2.00000
    195     -14.7141      2.00000
    196     -14.5588      2.00000
    197     -14.5267      2.00000
    198     -14.4572      2.00000
    199      -6.7336      2.00000
    200      -5.4453      2.00000
    201      -5.3290      2.00000
    202      -5.2332      2.00000
    203      -5.0933      2.00000
    204      -5.0745      2.00000
    205      -5.0011      2.00000
    206      -4.9773      2.00000
    207      -4.9567      2.00000
    208      -4.9301      2.00000
    209      -4.8821      2.00000
    210      -4.8013      2.00000
    211      -4.7923      2.00000
    212      -4.7484      2.00000
    213      -4.7017      2.00000
    214      -4.6779      2.00000
    215      -4.6621      2.00000
    216      -4.6032      2.00000
    217      -4.5361      2.00000
    218      -3.7831      2.00000
    219      -3.4425      2.00000
    220      -3.3939      2.00000
    221      -3.2705      2.00000
    222      -3.1976      2.00000
    223      -3.1433      2.00000
    224      -3.1128      2.00000
    225      -3.1017      2.00000
    226      -3.0844      2.00000
    227      -3.0522      2.00000
    228      -3.0159      2.00000
    229      -2.9821      2.00000
    230      -2.9656      2.00000
    231      -2.9566      2.00000
    232      -2.9392      2.00000
    233      -2.9323      2.00000
    234      -2.9059      2.00000
    235      -2.8616      2.00000
    236      -2.8217      2.00000
    237      -2.7903      2.00000
    238      -2.7802      2.00000
    239      -2.7734      2.00000
    240      -2.7590      2.00000
    241      -2.7345      2.00000
    242      -2.7261      2.00000
    243      -2.7221      2.00000
    244      -2.7020      2.00000
    245      -2.6865      2.00000
    246      -2.6718      2.00000
    247      -2.6576      2.00000
    248      -2.6325      2.00000
    249      -2.6259      2.00000
    250      -2.5914      2.00000
    251      -2.5883      2.00000
    252      -2.5770      2.00000
    253      -2.5666      2.00000
    254      -2.5375      2.00000
    255      -2.5138      2.00000
    256      -2.4921      2.00000
    257      -2.4812      2.00000
    258      -2.4453      2.00000
    259      -2.4414      2.00000
    260      -2.4012      2.00000
    261      -2.3830      2.00000
    262      -2.3717      2.00000
    263      -2.3416      2.00000
    264      -2.3364      2.00000
    265      -2.2851      2.00000
    266      -2.2696      2.00000
    267      -2.2493      2.00000
    268      -2.2187      2.00000
    269      -2.1990      2.00000
    270      -2.1970      2.00000
    271      -2.1747      2.00000
    272      -2.1452      2.00000
    273      -2.1189      2.00000
    274      -2.0854      2.00000
    275      -2.0385      2.00000
    276      -1.9572      2.00000
    277      -1.6608      2.00000
    278      -1.6427      2.00000
    279      -1.2062      2.00000
    280      -1.1266      2.00000
    281      -1.0872      2.00000
    282      -1.0713      2.00000
    283      -0.9887      2.00000
    284      -0.9851      2.00000
    285      -0.9570      2.00000
    286      -0.8607      2.00000
    287      -0.8467      2.00000
    288      -0.8344      2.00000
    289      -0.7963      2.00000
    290      -0.7798      2.00000
    291      -0.7595      2.00000
    292      -0.7382      2.00000
    293      -0.7258      2.00000
    294      -0.7096      2.00000
    295      -0.6927      2.00000
    296      -0.6763      2.00000
    297      -0.6597      2.00000
    298      -0.6430      2.00000
    299      -0.6147      2.00000
    300      -0.6093      2.00000
    301      -0.5945      2.00000
    302      -0.5619      2.00000
    303      -0.5515      2.00000
    304      -0.5427      2.00000
    305      -0.5167      2.00000
    306      -0.4913      2.00000
    307      -0.4676      2.00000
    308      -0.4633      2.00000
    309      -0.4416      2.00000
    310      -0.4254      2.00000
    311      -0.3968      2.00000
    312      -0.3734      2.00000
    313      -0.3648      2.00000
    314      -0.3620      2.00000
    315      -0.3465      2.00000
    316      -0.3333      2.00000
    317      -0.3043      2.00000
    318      -0.3001      2.00000
    319      -0.2905      2.00000
    320      -0.2836      2.00000
    321      -0.2598      2.00000
    322      -0.2359      2.00000
    323      -0.2269      2.00000
    324      -0.2231      2.00000
    325      -0.2171      2.00000
    326      -0.1987      2.00000
    327      -0.1768      2.00000
    328      -0.1584      2.00000
    329      -0.1500      2.00000
    330      -0.1324      2.00000
    331      -0.1183      2.00000
    332      -0.1136      2.00000
    333      -0.0756      2.00000
    334      -0.0657      2.00000
    335      -0.0482      2.00000
    336      -0.0115      2.00000
    337       0.0096      2.00000
    338       0.0142      2.00000
    339       0.0381      2.00000
    340       0.0441      2.00000
    341       0.0645      2.00000
    342       0.0857      2.00000
    343       0.0930      2.00000
    344       0.1177      2.00000
    345       0.1539      2.00000
    346       0.1725      2.00000
    347       0.2013      2.00000
    348       0.2186      2.00000
    349       0.2341      2.00000
    350       0.2383      2.00000
    351       0.2584      2.00000
    352       0.2804      2.00000
    353       0.3052      2.00000
    354       0.3342      2.00000
    355       0.3461      2.00000
    356       0.3771      2.00000
    357       0.4139      2.00000
    358       0.4244      2.00000
    359       0.4615      2.00000
    360       0.4746      2.00000
    361       0.4883      2.00000
    362       0.5306      2.00000
    363       0.5496      2.00000
    364       0.5621      2.00000
    365       0.6498      2.00000
    366       0.6801      2.00000
    367       0.6974      2.00000
    368       0.7139      2.00000
    369       0.7195      2.00000
    370       0.7844      2.00000
    371       0.8468      2.00000
    372       0.8751      2.00000
    373       0.9245      2.00000
    374       0.9510      2.00000
    375       0.9852      2.00000
    376       1.0180      2.00000
    377       1.0567      2.00000
    378       1.0776      2.00000
    379       1.0996      2.00000
    380       1.1030      2.00000
    381       1.1165      2.00000
    382       1.1289      2.00000
    383       1.1531      2.00000
    384       1.1632      2.00000
    385       1.2033      2.00000
    386       1.2172      2.00000
    387       1.2279      2.00000
    388       1.2476      2.00000
    389       1.2572      2.00000
    390       1.2576      2.00000
    391       1.2797      2.00000
    392       1.2878      2.00000
    393       1.2965      2.00000
    394       1.3179      2.00000
    395       1.3357      2.00000
    396       1.3511      2.00000
    397       1.3678      2.00000
    398       1.3884      2.00000
    399       1.3998      2.00000
    400       1.4157      2.00000
    401       1.4204      2.00000
    402       1.4408      2.00000
    403       1.4496      2.00000
    404       1.4697      2.00000
    405       1.4769      2.00000
    406       1.4849      2.00000
    407       1.4899      2.00000
    408       1.5110      2.00000
    409       1.5138      2.00000
    410       1.5416      2.00000
    411       1.5540      2.00000
    412       1.5702      2.00000
    413       1.5990      2.00000
    414       1.6014      2.00000
    415       1.6163      2.00000
    416       1.6265      2.00000
    417       1.6396      2.00000
    418       1.6525      2.00000
    419       1.6925      2.00000
    420       1.7038      2.00000
    421       1.7174      2.00000
    422       1.7414      2.00000
    423       1.7661      2.00000
    424       1.7808      2.00000
    425       1.7947      2.00000
    426       1.8143      2.00000
    427       1.8348      2.00000
    428       1.8792      2.00000
    429       1.9324      2.00000
    430       1.9630      2.00000
    431       1.9932      2.00000
    432       2.0437      2.00000
    433       7.2549      0.00000
    434       7.9349      0.00000
    435       7.9925      0.00000
    436       8.0771      0.00000
    437       8.0900      0.00000
    438       8.1698      0.00000
    439       8.2358      0.00000
    440       8.3366      0.00000
    441       8.3748      0.00000
    442       8.4510      0.00000
    443       8.4683      0.00000
    444       8.5179      0.00000
    445       8.5589      0.00000
    446       8.5746      0.00000
    447       8.5922      0.00000
    448       8.6065      0.00000
    449       8.6472      0.00000
    450       8.6872      0.00000
    451       8.7020      0.00000
    452       8.7322      0.00000
    453       8.7669      0.00000
    454       8.7983      0.00000
    455       8.8171      0.00000
    456       8.8320      0.00000
    457       8.8611      0.00000
    458       8.8789      0.00000
    459       8.9040      0.00000
    460       8.9147      0.00000
    461       8.9342      0.00000
    462       8.9778      0.00000
    463       8.9974      0.00000
    464       9.0127      0.00000
    465       9.0208      0.00000
    466       9.0362      0.00000
    467       9.0754      0.00000
    468       9.0944      0.00000
    469       9.1043      0.00000
    470       9.1259      0.00000
    471       9.1497      0.00000
    472       9.1628      0.00000
    473       9.1836      0.00000
    474       9.1921      0.00000
    475       9.2052      0.00000
    476       9.2175      0.00000
    477       9.2254      0.00000
    478       9.2576      0.00000
    479       9.2612      0.00000
    480       9.2699      0.00000
    481       9.2943      0.00000
    482       9.3117      0.00000
    483       9.3189      0.00000
    484       9.3348      0.00000
    485       9.3652      0.00000
    486       9.3731      0.00000
    487       9.3902      0.00000
    488       9.4033      0.00000
    489       9.4089      0.00000
    490       9.4122      0.00000
    491       9.4199      0.00000
    492       9.4396      0.00000
    493       9.4633      0.00000
    494       9.4689      0.00000
    495       9.4947      0.00000
    496       9.5176      0.00000
    497       9.5249      0.00000
    498       9.5404      0.00000
    499       9.5537      0.00000
    500       9.5634      0.00000
    501       9.5735      0.00000
    502       9.5979      0.00000
    503       9.6044      0.00000
    504       9.6131      0.00000
    505       9.6184      0.00000
    506       9.6459      0.00000
    507       9.6570      0.00000
    508       9.6685      0.00000
    509       9.6764      0.00000
    510       9.6903      0.00000
    511       9.6928      0.00000
    512       9.7060      0.00000
    513       9.7146      0.00000
    514       9.7279      0.00000
    515       9.7687      0.00000
    516       9.7825      0.00000
    517       9.8098      0.00000
    518       9.8116      0.00000
    519       9.8254      0.00000
    520       9.8412      0.00000
    521       9.8487      0.00000
    522       9.8823      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3655      2.00000
      2     -36.2577      2.00000
      3     -36.2391      2.00000
      4     -36.1708      2.00000
      5     -36.1592      2.00000
      6     -36.1404      2.00000
      7     -36.1187      2.00000
      8     -35.9746      2.00000
      9     -35.9407      2.00000
     10     -35.9093      2.00000
     11     -35.8481      2.00000
     12     -35.8179      2.00000
     13     -35.7955      2.00000
     14     -35.7863      2.00000
     15     -35.7594      2.00000
     16     -35.7248      2.00000
     17     -35.7181      2.00000
     18     -35.7023      2.00000
     19     -35.6982      2.00000
     20     -35.6940      2.00000
     21     -35.6410      2.00000
     22     -35.5476      2.00000
     23     -35.5454      2.00000
     24     -35.5416      2.00000
     25     -35.5213      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4398      2.00000
     29     -35.4361      2.00000
     30     -35.4325      2.00000
     31     -19.0881      2.00000
     32     -18.6687      2.00000
     33     -18.5661      2.00000
     34     -18.4356      2.00000
     35     -18.3744      2.00000
     36     -18.3398      2.00000
     37     -18.3302      2.00000
     38     -18.2581      2.00000
     39     -18.2318      2.00000
     40     -18.1971      2.00000
     41     -18.1244      2.00000
     42     -18.0974      2.00000
     43     -18.0476      2.00000
     44     -18.0293      2.00000
     45     -18.0115      2.00000
     46     -17.9940      2.00000
     47     -17.9795      2.00000
     48     -17.9185      2.00000
     49     -17.8505      2.00000
     50     -17.6296      2.00000
     51     -17.6237      2.00000
     52     -17.5642      2.00000
     53     -17.5016      2.00000
     54     -17.4718      2.00000
     55     -17.4496      2.00000
     56     -17.4406      2.00000
     57     -17.4073      2.00000
     58     -17.3929      2.00000
     59     -17.3543      2.00000
     60     -17.3350      2.00000
     61     -17.3209      2.00000
     62     -17.3059      2.00000
     63     -17.2657      2.00000
     64     -17.2482      2.00000
     65     -17.2424      2.00000
     66     -17.2246      2.00000
     67     -17.2122      2.00000
     68     -17.1998      2.00000
     69     -17.1913      2.00000
     70     -17.1781      2.00000
     71     -17.1710      2.00000
     72     -17.1349      2.00000
     73     -17.1186      2.00000
     74     -17.0997      2.00000
     75     -17.0873      2.00000
     76     -17.0725      2.00000
     77     -17.0661      2.00000
     78     -17.0533      2.00000
     79     -17.0489      2.00000
     80     -17.0418      2.00000
     81     -17.0319      2.00000
     82     -17.0169      2.00000
     83     -17.0062      2.00000
     84     -16.9988      2.00000
     85     -16.9859      2.00000
     86     -16.9771      2.00000
     87     -16.9709      2.00000
     88     -16.9649      2.00000
     89     -16.9504      2.00000
     90     -16.9414      2.00000
     91     -16.9345      2.00000
     92     -16.9235      2.00000
     93     -16.8946      2.00000
     94     -16.8843      2.00000
     95     -16.8764      2.00000
     96     -16.8728      2.00000
     97     -16.8608      2.00000
     98     -16.8520      2.00000
     99     -16.8428      2.00000
    100     -16.8320      2.00000
    101     -16.8228      2.00000
    102     -16.8153      2.00000
    103     -16.7990      2.00000
    104     -16.7974      2.00000
    105     -16.7840      2.00000
    106     -16.7835      2.00000
    107     -16.7721      2.00000
    108     -16.7591      2.00000
    109     -16.7572      2.00000
    110     -16.7463      2.00000
    111     -16.7412      2.00000
    112     -16.7297      2.00000
    113     -16.7108      2.00000
    114     -16.7017      2.00000
    115     -16.6979      2.00000
    116     -16.6946      2.00000
    117     -16.6816      2.00000
    118     -16.6632      2.00000
    119     -16.6558      2.00000
    120     -16.6356      2.00000
    121     -16.6250      2.00000
    122     -16.6189      2.00000
    123     -16.6009      2.00000
    124     -16.5910      2.00000
    125     -16.5812      2.00000
    126     -16.5750      2.00000
    127     -16.5704      2.00000
    128     -16.5562      2.00000
    129     -16.5497      2.00000
    130     -16.5431      2.00000
    131     -16.5310      2.00000
    132     -16.4936      2.00000
    133     -16.4714      2.00000
    134     -16.4445      2.00000
    135     -16.4344      2.00000
    136     -16.4046      2.00000
    137     -16.3965      2.00000
    138     -16.3702      2.00000
    139     -16.3400      2.00000
    140     -15.7635      2.00000
    141     -15.7126      2.00000
    142     -15.6818      2.00000
    143     -15.6472      2.00000
    144     -15.5660      2.00000
    145     -15.5124      2.00000
    146     -15.5084      2.00000
    147     -15.4737      2.00000
    148     -15.4226      2.00000
    149     -15.4100      2.00000
    150     -15.3900      2.00000
    151     -15.3816      2.00000
    152     -15.3671      2.00000
    153     -15.3487      2.00000
    154     -15.3267      2.00000
    155     -15.3193      2.00000
    156     -15.2895      2.00000
    157     -15.2749      2.00000
    158     -15.2448      2.00000
    159     -15.2312      2.00000
    160     -15.2204      2.00000
    161     -15.1989      2.00000
    162     -15.1953      2.00000
    163     -15.1828      2.00000
    164     -15.1799      2.00000
    165     -15.1757      2.00000
    166     -15.1659      2.00000
    167     -15.1557      2.00000
    168     -15.1380      2.00000
    169     -15.1128      2.00000
    170     -15.1001      2.00000
    171     -15.0832      2.00000
    172     -15.0687      2.00000
    173     -15.0525      2.00000
    174     -15.0434      2.00000
    175     -15.0283      2.00000
    176     -15.0064      2.00000
    177     -14.9974      2.00000
    178     -14.9882      2.00000
    179     -14.9735      2.00000
    180     -14.9557      2.00000
    181     -14.9338      2.00000
    182     -14.9219      2.00000
    183     -14.9096      2.00000
    184     -14.8969      2.00000
    185     -14.8904      2.00000
    186     -14.8661      2.00000
    187     -14.8543      2.00000
    188     -14.8407      2.00000
    189     -14.8301      2.00000
    190     -14.7913      2.00000
    191     -14.7881      2.00000
    192     -14.7684      2.00000
    193     -14.7608      2.00000
    194     -14.7302      2.00000
    195     -14.7140      2.00000
    196     -14.5594      2.00000
    197     -14.5265      2.00000
    198     -14.4572      2.00000
    199      -6.7332      2.00000
    200      -5.4235      2.00000
    201      -5.3123      2.00000
    202      -5.2834      2.00000
    203      -5.0999      2.00000
    204      -5.0670      2.00000
    205      -5.0022      2.00000
    206      -4.9606      2.00000
    207      -4.9541      2.00000
    208      -4.9351      2.00000
    209      -4.8831      2.00000
    210      -4.8010      2.00000
    211      -4.7913      2.00000
    212      -4.7481      2.00000
    213      -4.6991      2.00000
    214      -4.6755      2.00000
    215      -4.6651      2.00000
    216      -4.6057      2.00000
    217      -4.5366      2.00000
    218      -3.7079      2.00000
    219      -3.5050      2.00000
    220      -3.3889      2.00000
    221      -3.2721      2.00000
    222      -3.2426      2.00000
    223      -3.1542      2.00000
    224      -3.1339      2.00000
    225      -3.0917      2.00000
    226      -3.0733      2.00000
    227      -3.0424      2.00000
    228      -3.0127      2.00000
    229      -2.9872      2.00000
    230      -2.9783      2.00000
    231      -2.9671      2.00000
    232      -2.9589      2.00000
    233      -2.9130      2.00000
    234      -2.8933      2.00000
    235      -2.8739      2.00000
    236      -2.8152      2.00000
    237      -2.7995      2.00000
    238      -2.7890      2.00000
    239      -2.7594      2.00000
    240      -2.7373      2.00000
    241      -2.7300      2.00000
    242      -2.7227      2.00000
    243      -2.7157      2.00000
    244      -2.7020      2.00000
    245      -2.6960      2.00000
    246      -2.6832      2.00000
    247      -2.6587      2.00000
    248      -2.6473      2.00000
    249      -2.6192      2.00000
    250      -2.5985      2.00000
    251      -2.5922      2.00000
    252      -2.5607      2.00000
    253      -2.5515      2.00000
    254      -2.5438      2.00000
    255      -2.5142      2.00000
    256      -2.4968      2.00000
    257      -2.4759      2.00000
    258      -2.4456      2.00000
    259      -2.4393      2.00000
    260      -2.3926      2.00000
    261      -2.3879      2.00000
    262      -2.3754      2.00000
    263      -2.3388      2.00000
    264      -2.3318      2.00000
    265      -2.2971      2.00000
    266      -2.2733      2.00000
    267      -2.2336      2.00000
    268      -2.2131      2.00000
    269      -2.2055      2.00000
    270      -2.1797      2.00000
    271      -2.1728      2.00000
    272      -2.1403      2.00000
    273      -2.1213      2.00000
    274      -2.0875      2.00000
    275      -2.0379      2.00000
    276      -1.9574      2.00000
    277      -1.6424      2.00000
    278      -1.6328      2.00000
    279      -1.2035      2.00000
    280      -1.1530      2.00000
    281      -1.0941      2.00000
    282      -1.0761      2.00000
    283      -0.9982      2.00000
    284      -0.9653      2.00000
    285      -0.9391      2.00000
    286      -0.8937      2.00000
    287      -0.8528      2.00000
    288      -0.8314      2.00000
    289      -0.7964      2.00000
    290      -0.7823      2.00000
    291      -0.7528      2.00000
    292      -0.7280      2.00000
    293      -0.7273      2.00000
    294      -0.7194      2.00000
    295      -0.6856      2.00000
    296      -0.6674      2.00000
    297      -0.6535      2.00000
    298      -0.6457      2.00000
    299      -0.6297      2.00000
    300      -0.6161      2.00000
    301      -0.5902      2.00000
    302      -0.5637      2.00000
    303      -0.5440      2.00000
    304      -0.5373      2.00000
    305      -0.5340      2.00000
    306      -0.4930      2.00000
    307      -0.4775      2.00000
    308      -0.4577      2.00000
    309      -0.4483      2.00000
    310      -0.4247      2.00000
    311      -0.3919      2.00000
    312      -0.3897      2.00000
    313      -0.3759      2.00000
    314      -0.3587      2.00000
    315      -0.3389      2.00000
    316      -0.3213      2.00000
    317      -0.3095      2.00000
    318      -0.2963      2.00000
    319      -0.2864      2.00000
    320      -0.2702      2.00000
    321      -0.2642      2.00000
    322      -0.2411      2.00000
    323      -0.2321      2.00000
    324      -0.2254      2.00000
    325      -0.2086      2.00000
    326      -0.2038      2.00000
    327      -0.1727      2.00000
    328      -0.1567      2.00000
    329      -0.1466      2.00000
    330      -0.1356      2.00000
    331      -0.1142      2.00000
    332      -0.1021      2.00000
    333      -0.0759      2.00000
    334      -0.0649      2.00000
    335      -0.0325      2.00000
    336      -0.0111      2.00000
    337      -0.0036      2.00000
    338       0.0136      2.00000
    339       0.0327      2.00000
    340       0.0482      2.00000
    341       0.0662      2.00000
    342       0.0736      2.00000
    343       0.0821      2.00000
    344       0.1381      2.00000
    345       0.1599      2.00000
    346       0.1656      2.00000
    347       0.1961      2.00000
    348       0.2134      2.00000
    349       0.2283      2.00000
    350       0.2500      2.00000
    351       0.2552      2.00000
    352       0.2807      2.00000
    353       0.3086      2.00000
    354       0.3344      2.00000
    355       0.3401      2.00000
    356       0.3865      2.00000
    357       0.4059      2.00000
    358       0.4289      2.00000
    359       0.4510      2.00000
    360       0.4811      2.00000
    361       0.4883      2.00000
    362       0.5175      2.00000
    363       0.5509      2.00000
    364       0.5632      2.00000
    365       0.6460      2.00000
    366       0.6806      2.00000
    367       0.6955      2.00000
    368       0.7173      2.00000
    369       0.7248      2.00000
    370       0.7844      2.00000
    371       0.8694      2.00000
    372       0.9013      2.00000
    373       0.9324      2.00000
    374       0.9494      2.00000
    375       0.9928      2.00000
    376       1.0147      2.00000
    377       1.0498      2.00000
    378       1.0691      2.00000
    379       1.0863      2.00000
    380       1.1003      2.00000
    381       1.1114      2.00000
    382       1.1328      2.00000
    383       1.1640      2.00000
    384       1.1694      2.00000
    385       1.1860      2.00000
    386       1.2080      2.00000
    387       1.2354      2.00000
    388       1.2435      2.00000
    389       1.2531      2.00000
    390       1.2573      2.00000
    391       1.2737      2.00000
    392       1.2914      2.00000
    393       1.3062      2.00000
    394       1.3320      2.00000
    395       1.3434      2.00000
    396       1.3465      2.00000
    397       1.3689      2.00000
    398       1.3823      2.00000
    399       1.4050      2.00000
    400       1.4173      2.00000
    401       1.4234      2.00000
    402       1.4379      2.00000
    403       1.4440      2.00000
    404       1.4580      2.00000
    405       1.4671      2.00000
    406       1.4845      2.00000
    407       1.4945      2.00000
    408       1.5014      2.00000
    409       1.5176      2.00000
    410       1.5268      2.00000
    411       1.5561      2.00000
    412       1.5784      2.00000
    413       1.5890      2.00000
    414       1.6120      2.00000
    415       1.6163      2.00000
    416       1.6215      2.00000
    417       1.6389      2.00000
    418       1.6685      2.00000
    419       1.6876      2.00000
    420       1.7085      2.00000
    421       1.7230      2.00000
    422       1.7428      2.00000
    423       1.7573      2.00000
    424       1.7851      2.00000
    425       1.8027      2.00000
    426       1.8142      2.00000
    427       1.8334      2.00000
    428       1.8792      2.00000
    429       1.9307      2.00000
    430       1.9644      2.00000
    431       1.9936      2.00000
    432       2.0422      2.00000
    433       7.2666      0.00000
    434       7.8740      0.00000
    435       8.0085      0.00000
    436       8.0843      0.00000
    437       8.1170      0.00000
    438       8.1267      0.00000
    439       8.2791      0.00000
    440       8.3357      0.00000
    441       8.3748      0.00000
    442       8.4532      0.00000
    443       8.4634      0.00000
    444       8.5067      0.00000
    445       8.5129      0.00000
    446       8.5705      0.00000
    447       8.6206      0.00000
    448       8.6296      0.00000
    449       8.6634      0.00000
    450       8.6901      0.00000
    451       8.7424      0.00000
    452       8.7477      0.00000
    453       8.7592      0.00000
    454       8.7909      0.00000
    455       8.8193      0.00000
    456       8.8393      0.00000
    457       8.8771      0.00000
    458       8.8889      0.00000
    459       8.9110      0.00000
    460       8.9274      0.00000
    461       8.9348      0.00000
    462       8.9610      0.00000
    463       8.9689      0.00000
    464       9.0171      0.00000
    465       9.0227      0.00000
    466       9.0341      0.00000
    467       9.0601      0.00000
    468       9.0898      0.00000
    469       9.0985      0.00000
    470       9.1243      0.00000
    471       9.1398      0.00000
    472       9.1487      0.00000
    473       9.1620      0.00000
    474       9.1782      0.00000
    475       9.1940      0.00000
    476       9.2102      0.00000
    477       9.2255      0.00000
    478       9.2355      0.00000
    479       9.2658      0.00000
    480       9.2771      0.00000
    481       9.2990      0.00000
    482       9.3134      0.00000
    483       9.3261      0.00000
    484       9.3380      0.00000
    485       9.3526      0.00000
    486       9.3617      0.00000
    487       9.3723      0.00000
    488       9.3799      0.00000
    489       9.4023      0.00000
    490       9.4218      0.00000
    491       9.4369      0.00000
    492       9.4417      0.00000
    493       9.4603      0.00000
    494       9.4876      0.00000
    495       9.5076      0.00000
    496       9.5209      0.00000
    497       9.5298      0.00000
    498       9.5408      0.00000
    499       9.5469      0.00000
    500       9.5582      0.00000
    501       9.5770      0.00000
    502       9.5908      0.00000
    503       9.5997      0.00000
    504       9.6087      0.00000
    505       9.6236      0.00000
    506       9.6371      0.00000
    507       9.6508      0.00000
    508       9.6582      0.00000
    509       9.6772      0.00000
    510       9.6882      0.00000
    511       9.6942      0.00000
    512       9.7178      0.00000
    513       9.7260      0.00000
    514       9.7454      0.00000
    515       9.7515      0.00000
    516       9.7600      0.00000
    517       9.8097      0.00000
    518       9.8220      0.00000
    519       9.8356      0.00000
    520       9.8468      0.00000
    521       9.8608      0.00000
    522       9.8731      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3655      2.00000
      2     -36.2577      2.00000
      3     -36.2391      2.00000
      4     -36.1708      2.00000
      5     -36.1593      2.00000
      6     -36.1404      2.00000
      7     -36.1187      2.00000
      8     -35.9746      2.00000
      9     -35.9407      2.00000
     10     -35.9093      2.00000
     11     -35.8481      2.00000
     12     -35.8179      2.00000
     13     -35.7955      2.00000
     14     -35.7863      2.00000
     15     -35.7594      2.00000
     16     -35.7248      2.00000
     17     -35.7181      2.00000
     18     -35.7023      2.00000
     19     -35.6982      2.00000
     20     -35.6940      2.00000
     21     -35.6410      2.00000
     22     -35.5476      2.00000
     23     -35.5454      2.00000
     24     -35.5416      2.00000
     25     -35.5213      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4398      2.00000
     29     -35.4361      2.00000
     30     -35.4325      2.00000
     31     -19.0837      2.00000
     32     -18.6611      2.00000
     33     -18.5773      2.00000
     34     -18.4390      2.00000
     35     -18.3871      2.00000
     36     -18.3466      2.00000
     37     -18.2960      2.00000
     38     -18.2803      2.00000
     39     -18.2200      2.00000
     40     -18.2091      2.00000
     41     -18.1265      2.00000
     42     -18.0956      2.00000
     43     -18.0375      2.00000
     44     -18.0332      2.00000
     45     -18.0169      2.00000
     46     -18.0026      2.00000
     47     -17.9795      2.00000
     48     -17.9129      2.00000
     49     -17.8508      2.00000
     50     -17.6593      2.00000
     51     -17.5841      2.00000
     52     -17.5259      2.00000
     53     -17.5004      2.00000
     54     -17.4901      2.00000
     55     -17.4623      2.00000
     56     -17.4431      2.00000
     57     -17.3983      2.00000
     58     -17.3787      2.00000
     59     -17.3519      2.00000
     60     -17.3357      2.00000
     61     -17.3261      2.00000
     62     -17.3095      2.00000
     63     -17.2912      2.00000
     64     -17.2492      2.00000
     65     -17.2274      2.00000
     66     -17.2165      2.00000
     67     -17.2038      2.00000
     68     -17.2009      2.00000
     69     -17.1850      2.00000
     70     -17.1765      2.00000
     71     -17.1676      2.00000
     72     -17.1516      2.00000
     73     -17.1319      2.00000
     74     -17.1101      2.00000
     75     -17.1036      2.00000
     76     -17.0856      2.00000
     77     -17.0672      2.00000
     78     -17.0511      2.00000
     79     -17.0441      2.00000
     80     -17.0354      2.00000
     81     -17.0248      2.00000
     82     -17.0153      2.00000
     83     -17.0037      2.00000
     84     -16.9861      2.00000
     85     -16.9829      2.00000
     86     -16.9716      2.00000
     87     -16.9656      2.00000
     88     -16.9639      2.00000
     89     -16.9464      2.00000
     90     -16.9419      2.00000
     91     -16.9306      2.00000
     92     -16.9211      2.00000
     93     -16.9094      2.00000
     94     -16.8993      2.00000
     95     -16.8865      2.00000
     96     -16.8719      2.00000
     97     -16.8645      2.00000
     98     -16.8503      2.00000
     99     -16.8419      2.00000
    100     -16.8310      2.00000
    101     -16.8245      2.00000
    102     -16.8141      2.00000
    103     -16.8002      2.00000
    104     -16.7927      2.00000
    105     -16.7834      2.00000
    106     -16.7751      2.00000
    107     -16.7710      2.00000
    108     -16.7657      2.00000
    109     -16.7481      2.00000
    110     -16.7422      2.00000
    111     -16.7329      2.00000
    112     -16.7301      2.00000
    113     -16.7130      2.00000
    114     -16.7039      2.00000
    115     -16.7012      2.00000
    116     -16.6884      2.00000
    117     -16.6752      2.00000
    118     -16.6727      2.00000
    119     -16.6572      2.00000
    120     -16.6413      2.00000
    121     -16.6234      2.00000
    122     -16.6195      2.00000
    123     -16.6022      2.00000
    124     -16.5910      2.00000
    125     -16.5869      2.00000
    126     -16.5770      2.00000
    127     -16.5692      2.00000
    128     -16.5563      2.00000
    129     -16.5465      2.00000
    130     -16.5451      2.00000
    131     -16.5326      2.00000
    132     -16.4914      2.00000
    133     -16.4710      2.00000
    134     -16.4409      2.00000
    135     -16.4343      2.00000
    136     -16.4038      2.00000
    137     -16.3991      2.00000
    138     -16.3694      2.00000
    139     -16.3404      2.00000
    140     -15.7794      2.00000
    141     -15.7060      2.00000
    142     -15.6816      2.00000
    143     -15.6295      2.00000
    144     -15.5703      2.00000
    145     -15.5067      2.00000
    146     -15.5015      2.00000
    147     -15.4688      2.00000
    148     -15.4468      2.00000
    149     -15.4088      2.00000
    150     -15.3931      2.00000
    151     -15.3877      2.00000
    152     -15.3478      2.00000
    153     -15.3380      2.00000
    154     -15.3262      2.00000
    155     -15.3180      2.00000
    156     -15.2999      2.00000
    157     -15.2785      2.00000
    158     -15.2430      2.00000
    159     -15.2265      2.00000
    160     -15.2142      2.00000
    161     -15.2120      2.00000
    162     -15.1966      2.00000
    163     -15.1916      2.00000
    164     -15.1748      2.00000
    165     -15.1726      2.00000
    166     -15.1685      2.00000
    167     -15.1591      2.00000
    168     -15.1331      2.00000
    169     -15.1075      2.00000
    170     -15.0961      2.00000
    171     -15.0847      2.00000
    172     -15.0733      2.00000
    173     -15.0488      2.00000
    174     -15.0453      2.00000
    175     -15.0330      2.00000
    176     -15.0083      2.00000
    177     -14.9974      2.00000
    178     -14.9855      2.00000
    179     -14.9774      2.00000
    180     -14.9554      2.00000
    181     -14.9351      2.00000
    182     -14.9193      2.00000
    183     -14.9112      2.00000
    184     -14.8927      2.00000
    185     -14.8875      2.00000
    186     -14.8667      2.00000
    187     -14.8558      2.00000
    188     -14.8425      2.00000
    189     -14.8257      2.00000
    190     -14.7970      2.00000
    191     -14.7926      2.00000
    192     -14.7690      2.00000
    193     -14.7593      2.00000
    194     -14.7300      2.00000
    195     -14.7153      2.00000
    196     -14.5590      2.00000
    197     -14.5262      2.00000
    198     -14.4576      2.00000
    199      -6.7323      2.00000
    200      -5.4295      2.00000
    201      -5.3473      2.00000
    202      -5.2318      2.00000
    203      -5.0956      2.00000
    204      -5.0719      2.00000
    205      -4.9927      2.00000
    206      -4.9693      2.00000
    207      -4.9641      2.00000
    208      -4.9330      2.00000
    209      -4.8808      2.00000
    210      -4.7993      2.00000
    211      -4.7897      2.00000
    212      -4.7526      2.00000
    213      -4.7065      2.00000
    214      -4.6763      2.00000
    215      -4.6599      2.00000
    216      -4.6014      2.00000
    217      -4.5368      2.00000
    218      -3.6937      2.00000
    219      -3.4852      2.00000
    220      -3.3853      2.00000
    221      -3.2598      2.00000
    222      -3.2409      2.00000
    223      -3.1389      2.00000
    224      -3.1153      2.00000
    225      -3.0900      2.00000
    226      -3.0744      2.00000
    227      -3.0541      2.00000
    228      -3.0157      2.00000
    229      -2.9946      2.00000
    230      -2.9784      2.00000
    231      -2.9603      2.00000
    232      -2.9475      2.00000
    233      -2.9213      2.00000
    234      -2.8979      2.00000
    235      -2.8693      2.00000
    236      -2.8437      2.00000
    237      -2.8066      2.00000
    238      -2.7889      2.00000
    239      -2.7678      2.00000
    240      -2.7444      2.00000
    241      -2.7419      2.00000
    242      -2.7378      2.00000
    243      -2.7217      2.00000
    244      -2.7053      2.00000
    245      -2.6902      2.00000
    246      -2.6665      2.00000
    247      -2.6609      2.00000
    248      -2.6311      2.00000
    249      -2.6231      2.00000
    250      -2.5956      2.00000
    251      -2.5848      2.00000
    252      -2.5643      2.00000
    253      -2.5582      2.00000
    254      -2.5529      2.00000
    255      -2.5116      2.00000
    256      -2.4973      2.00000
    257      -2.4747      2.00000
    258      -2.4414      2.00000
    259      -2.4120      2.00000
    260      -2.4076      2.00000
    261      -2.3952      2.00000
    262      -2.3808      2.00000
    263      -2.3444      2.00000
    264      -2.3335      2.00000
    265      -2.3016      2.00000
    266      -2.2770      2.00000
    267      -2.2609      2.00000
    268      -2.2251      2.00000
    269      -2.2059      2.00000
    270      -2.1862      2.00000
    271      -2.1772      2.00000
    272      -2.1449      2.00000
    273      -2.1192      2.00000
    274      -2.0824      2.00000
    275      -2.0269      2.00000
    276      -1.9594      2.00000
    277      -1.6760      2.00000
    278      -1.6440      2.00000
    279      -1.2182      2.00000
    280      -1.1328      2.00000
    281      -1.0612      2.00000
    282      -1.0428      2.00000
    283      -1.0094      2.00000
    284      -0.9705      2.00000
    285      -0.9526      2.00000
    286      -0.8690      2.00000
    287      -0.8659      2.00000
    288      -0.8100      2.00000
    289      -0.8056      2.00000
    290      -0.7822      2.00000
    291      -0.7644      2.00000
    292      -0.7472      2.00000
    293      -0.7190      2.00000
    294      -0.7041      2.00000
    295      -0.6986      2.00000
    296      -0.6815      2.00000
    297      -0.6684      2.00000
    298      -0.6392      2.00000
    299      -0.6270      2.00000
    300      -0.6195      2.00000
    301      -0.6096      2.00000
    302      -0.5576      2.00000
    303      -0.5470      2.00000
    304      -0.5375      2.00000
    305      -0.5229      2.00000
    306      -0.4915      2.00000
    307      -0.4640      2.00000
    308      -0.4514      2.00000
    309      -0.4361      2.00000
    310      -0.4273      2.00000
    311      -0.3845      2.00000
    312      -0.3754      2.00000
    313      -0.3693      2.00000
    314      -0.3499      2.00000
    315      -0.3418      2.00000
    316      -0.3146      2.00000
    317      -0.3081      2.00000
    318      -0.2990      2.00000
    319      -0.2869      2.00000
    320      -0.2787      2.00000
    321      -0.2672      2.00000
    322      -0.2359      2.00000
    323      -0.2281      2.00000
    324      -0.2174      2.00000
    325      -0.2091      2.00000
    326      -0.2006      2.00000
    327      -0.1793      2.00000
    328      -0.1640      2.00000
    329      -0.1400      2.00000
    330      -0.1286      2.00000
    331      -0.1195      2.00000
    332      -0.1169      2.00000
    333      -0.0878      2.00000
    334      -0.0661      2.00000
    335      -0.0460      2.00000
    336      -0.0101      2.00000
    337       0.0052      2.00000
    338       0.0151      2.00000
    339       0.0432      2.00000
    340       0.0485      2.00000
    341       0.0703      2.00000
    342       0.0864      2.00000
    343       0.0958      2.00000
    344       0.1267      2.00000
    345       0.1538      2.00000
    346       0.1759      2.00000
    347       0.2001      2.00000
    348       0.2161      2.00000
    349       0.2212      2.00000
    350       0.2459      2.00000
    351       0.2545      2.00000
    352       0.2813      2.00000
    353       0.3056      2.00000
    354       0.3363      2.00000
    355       0.3496      2.00000
    356       0.3830      2.00000
    357       0.4098      2.00000
    358       0.4202      2.00000
    359       0.4504      2.00000
    360       0.4776      2.00000
    361       0.4946      2.00000
    362       0.5256      2.00000
    363       0.5500      2.00000
    364       0.5576      2.00000
    365       0.6473      2.00000
    366       0.6767      2.00000
    367       0.6861      2.00000
    368       0.7071      2.00000
    369       0.7223      2.00000
    370       0.8546      2.00000
    371       0.8690      2.00000
    372       0.8937      2.00000
    373       0.9317      2.00000
    374       0.9700      2.00000
    375       0.9805      2.00000
    376       1.0058      2.00000
    377       1.0396      2.00000
    378       1.0562      2.00000
    379       1.0681      2.00000
    380       1.0909      2.00000
    381       1.1072      2.00000
    382       1.1116      2.00000
    383       1.1645      2.00000
    384       1.1721      2.00000
    385       1.2048      2.00000
    386       1.2215      2.00000
    387       1.2254      2.00000
    388       1.2444      2.00000
    389       1.2483      2.00000
    390       1.2623      2.00000
    391       1.2732      2.00000
    392       1.2836      2.00000
    393       1.3046      2.00000
    394       1.3358      2.00000
    395       1.3385      2.00000
    396       1.3492      2.00000
    397       1.3715      2.00000
    398       1.3911      2.00000
    399       1.4035      2.00000
    400       1.4107      2.00000
    401       1.4180      2.00000
    402       1.4287      2.00000
    403       1.4364      2.00000
    404       1.4614      2.00000
    405       1.4750      2.00000
    406       1.4810      2.00000
    407       1.5048      2.00000
    408       1.5077      2.00000
    409       1.5244      2.00000
    410       1.5410      2.00000
    411       1.5565      2.00000
    412       1.5712      2.00000
    413       1.5988      2.00000
    414       1.6059      2.00000
    415       1.6152      2.00000
    416       1.6198      2.00000
    417       1.6479      2.00000
    418       1.6574      2.00000
    419       1.6912      2.00000
    420       1.7055      2.00000
    421       1.7162      2.00000
    422       1.7355      2.00000
    423       1.7640      2.00000
    424       1.7802      2.00000
    425       1.8014      2.00000
    426       1.8135      2.00000
    427       1.8371      2.00000
    428       1.8770      2.00000
    429       1.9330      2.00000
    430       1.9659      2.00000
    431       1.9924      2.00000
    432       2.0417      2.00000
    433       7.2040      0.00000
    434       7.9468      0.00000
    435       7.9746      0.00000
    436       8.0730      0.00000
    437       8.0928      0.00000
    438       8.1397      0.00000
    439       8.2837      0.00000
    440       8.3205      0.00000
    441       8.3909      0.00000
    442       8.4686      0.00000
    443       8.4904      0.00000
    444       8.5155      0.00000
    445       8.5564      0.00000
    446       8.5872      0.00000
    447       8.6016      0.00000
    448       8.6185      0.00000
    449       8.6587      0.00000
    450       8.6797      0.00000
    451       8.6941      0.00000
    452       8.7216      0.00000
    453       8.7473      0.00000
    454       8.8028      0.00000
    455       8.8212      0.00000
    456       8.8385      0.00000
    457       8.8584      0.00000
    458       8.8792      0.00000
    459       8.8974      0.00000
    460       8.9408      0.00000
    461       8.9639      0.00000
    462       8.9777      0.00000
    463       9.0024      0.00000
    464       9.0100      0.00000
    465       9.0207      0.00000
    466       9.0478      0.00000
    467       9.0536      0.00000
    468       9.0916      0.00000
    469       9.1008      0.00000
    470       9.1180      0.00000
    471       9.1396      0.00000
    472       9.1601      0.00000
    473       9.1858      0.00000
    474       9.1953      0.00000
    475       9.2153      0.00000
    476       9.2217      0.00000
    477       9.2291      0.00000
    478       9.2405      0.00000
    479       9.2480      0.00000
    480       9.2706      0.00000
    481       9.2797      0.00000
    482       9.2970      0.00000
    483       9.3264      0.00000
    484       9.3419      0.00000
    485       9.3563      0.00000
    486       9.3619      0.00000
    487       9.3654      0.00000
    488       9.3902      0.00000
    489       9.3970      0.00000
    490       9.4170      0.00000
    491       9.4176      0.00000
    492       9.4313      0.00000
    493       9.4707      0.00000
    494       9.4727      0.00000
    495       9.4996      0.00000
    496       9.5167      0.00000
    497       9.5352      0.00000
    498       9.5444      0.00000
    499       9.5642      0.00000
    500       9.5720      0.00000
    501       9.5781      0.00000
    502       9.5839      0.00000
    503       9.6026      0.00000
    504       9.6149      0.00000
    505       9.6274      0.00000
    506       9.6418      0.00000
    507       9.6590      0.00000
    508       9.6726      0.00000
    509       9.6934      0.00000
    510       9.7007      0.00000
    511       9.7050      0.00000
    512       9.7135      0.00000
    513       9.7257      0.00000
    514       9.7555      0.00000
    515       9.7582      0.00000
    516       9.7878      0.00000
    517       9.8019      0.00000
    518       9.8058      0.00000
    519       9.8288      0.00000
    520       9.8430      0.00000
    521       9.8626      0.00000
    522       9.8741      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.023  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16940.15547-16772.02011-15839.81569    30.27338   -11.84156   -54.19612
  Hartree  5566.08886  5646.67147  6093.20740    14.78074     3.45712   -24.29011
  E(xc)   -4053.86274 -4053.21347 -4048.92698     0.16628    -0.24394    -0.12780
  Local   -1904.69778 -2133.50051 -3451.73067   -37.93456    -2.36207    71.52407
  n-local -2183.63954 -2183.04336 -2199.86660     1.10527     1.01011    -0.50273
  augment  1164.24310  1163.01472  1165.12821    -0.62753     0.53705     0.53230
  Kinetic 15139.33407 15116.96543 15069.15479   -12.18525     8.54882     6.77343
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.78601   -51.22234   -48.94606    -4.42166    -0.89448    -0.28696
  in kB     -47.70652   -50.08894   -47.86304    -4.32383    -0.87469    -0.28061
  external pressure =      -48.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.367E+01 0.989E+02   -.113E+03 0.593E+01 -.126E+03   0.178E+02 -.959E+01 0.266E+02   -.772E-04 0.574E-04 0.190E-03
   0.982E+02 0.550E+00 0.103E+03   -.119E+03 0.697E+01 -.129E+03   0.204E+02 -.751E+01 0.264E+02   0.456E-03 0.372E-03 0.296E-04
   0.105E+03 0.618E+01 0.890E+02   -.123E+03 0.393E+01 -.115E+03   0.177E+02 -.101E+02 0.257E+02   0.151E-03 0.135E-03 -.562E-03
   -.886E+02 0.384E+01 -.958E+02   0.105E+03 -.152E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.317E-03 -.121E-03 0.130E-03
   -.110E+03 0.190E+01 -.105E+03   0.129E+03 -.111E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.536E-03 -.304E-04 -.653E-03
   -.891E+02 -.166E+01 -.102E+03   0.106E+03 -.888E+01 0.129E+03   -.168E+02 0.105E+02 -.275E+02   0.213E-03 0.129E-04 0.392E-03
   -.501E+02 0.788E+02 0.988E+02   0.510E+02 -.987E+02 -.125E+03   -.863E+00 0.199E+02 0.266E+02   -.131E-03 -.292E-04 0.163E-03
   -.572E+02 0.780E+02 0.103E+03   0.614E+02 -.987E+02 -.130E+03   -.420E+01 0.208E+02 0.269E+02   -.216E-03 0.134E-03 0.135E-03
   -.599E+02 0.896E+02 0.847E+02   0.602E+02 -.110E+03 -.110E+03   -.289E+00 0.203E+02 0.250E+02   -.615E-03 0.437E-03 -.695E-03
   0.410E+02 -.728E+02 -.942E+02   -.396E+02 0.924E+02 0.121E+03   -.144E+01 -.196E+02 -.264E+02   -.758E-03 0.174E-04 0.102E-03
   0.668E+02 -.859E+02 -.104E+03   -.692E+02 0.107E+03 0.132E+03   0.244E+01 -.207E+02 -.275E+02   -.228E-03 0.745E-04 -.642E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.582E+00 -.197E+02 -.274E+02   -.344E-03 0.237E-05 0.339E-03
   -.419E+02 -.821E+02 0.998E+02   0.587E+02 0.921E+02 -.127E+03   -.168E+02 -.998E+01 0.269E+02   0.410E-04 -.262E-03 0.124E-03
   -.374E+02 -.829E+02 0.100E+03   0.545E+02 0.923E+02 -.128E+03   -.170E+02 -.942E+01 0.276E+02   0.231E-04 -.968E-03 0.767E-04
   -.440E+02 -.909E+02 0.102E+03   0.611E+02 0.100E+03 -.128E+03   -.171E+02 -.916E+01 0.260E+02   -.298E-03 -.147E-02 -.811E-03
   0.393E+02 0.700E+02 -.106E+03   -.562E+02 -.776E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.180E-03 -.464E-03 0.430E-03
   0.529E+02 0.721E+02 -.100E+03   -.706E+02 -.804E+02 0.128E+03   0.177E+02 0.833E+01 -.279E+02   -.930E-04 0.419E-03 -.159E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.892E+01 -.278E+02   0.390E-04 0.189E-03 0.550E-03
   -.912E+02 -.488E+01 0.101E+03   0.109E+03 -.428E+01 -.128E+03   -.173E+02 0.916E+01 0.273E+02   -.329E-03 -.253E-03 -.601E-03
   -.983E+02 -.119E+01 0.101E+03   0.115E+03 -.860E+01 -.129E+03   -.164E+02 0.979E+01 0.287E+02   0.354E-03 0.384E-03 0.332E-03
   -.922E+02 -.106E+01 0.101E+03   0.109E+03 -.858E+01 -.128E+03   -.170E+02 0.964E+01 0.264E+02   -.767E-05 -.131E-03 0.477E-03
   0.853E+02 0.911E-01 -.103E+03   -.101E+03 0.105E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   0.521E-04 -.110E-03 -.336E-03
   0.865E+02 -.294E+01 -.882E+02   -.101E+03 0.140E+02 0.116E+03   0.146E+02 -.111E+02 -.274E+02   0.161E-03 -.262E-03 0.270E-03
   0.849E+02 0.513E+01 -.103E+03   -.101E+03 0.490E+01 0.132E+03   0.164E+02 -.100E+02 -.281E+02   0.275E-03 -.355E-03 0.199E-03
   0.520E+02 -.787E+02 0.100E+03   -.523E+02 0.987E+02 -.127E+03   0.220E+00 -.201E+02 0.272E+02   0.231E-04 -.123E-03 -.374E-03
   0.587E+02 -.781E+02 0.102E+03   -.584E+02 0.976E+02 -.130E+03   -.351E+00 -.195E+02 0.283E+02   -.441E-03 0.880E-04 0.409E-04
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.340E-01 -.196E+02 0.266E+02   -.103E-03 0.293E-04 0.492E-03
   -.443E+02 0.751E+02 -.102E+03   0.430E+02 -.944E+02 0.130E+03   0.135E+01 0.193E+02 -.272E+02   -.235E-03 -.211E-04 -.301E-03
   -.454E+02 0.803E+02 -.830E+02   0.420E+02 -.995E+02 0.109E+03   0.336E+01 0.192E+02 -.258E+02   -.163E-03 -.254E-03 0.169E-03
   -.486E+02 0.757E+02 -.102E+03   0.479E+02 -.956E+02 0.130E+03   0.701E+00 0.199E+02 -.282E+02   -.157E-03 0.244E-03 0.237E-03
   0.418E+02 0.838E+02 0.101E+03   -.586E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.128E-03 -.217E-03 -.425E-03
   0.507E+02 0.682E+02 0.104E+03   -.669E+02 -.793E+02 -.129E+03   0.162E+02 0.111E+02 0.256E+02   0.308E-04 -.321E-02 0.854E-03
   0.456E+02 0.809E+02 0.976E+02   -.628E+02 -.910E+02 -.124E+03   0.172E+02 0.101E+02 0.259E+02   -.272E-04 -.270E-03 0.514E-03
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.851E+02 0.129E+03   -.176E+02 -.914E+01 -.269E+02   -.224E-04 0.920E-04 -.425E-03
   -.499E+02 -.725E+02 -.999E+02   0.678E+02 0.815E+02 0.125E+03   -.179E+02 -.904E+01 -.253E+02   0.245E-03 -.145E-02 -.218E-04
   -.414E+02 -.820E+02 -.100E+03   0.590E+02 0.923E+02 0.128E+03   -.176E+02 -.104E+02 -.279E+02   -.258E-03 0.624E-03 -.298E-03
   -.652E+02 -.237E+02 -.302E+01   0.910E+02 0.429E+02 0.337E+01   -.257E+02 -.191E+02 -.340E+00   -.142E-03 0.413E-04 -.403E-05
   -.749E+02 -.248E+02 -.548E+01   0.101E+03 0.442E+02 0.680E+01   -.259E+02 -.193E+02 -.131E+01   0.162E-03 -.406E-03 0.576E-03
   -.655E+02 -.246E+02 -.110E+01   0.915E+02 0.434E+02 0.152E+01   -.260E+02 -.188E+02 -.412E+00   0.263E-04 0.390E-03 -.177E-03
   0.625E+02 0.250E+02 0.276E+01   -.884E+02 -.439E+02 -.313E+01   0.259E+02 0.189E+02 0.373E+00   -.418E-04 0.670E-04 -.252E-03
   0.757E+02 0.221E+02 0.360E+01   -.998E+02 -.432E+02 -.410E+01   0.241E+02 0.211E+02 0.493E+00   0.523E-03 -.572E-03 -.531E-03
   0.640E+02 0.231E+02 0.585E+00   -.898E+02 -.422E+02 -.535E+00   0.257E+02 0.191E+02 -.518E-01   -.113E-03 0.171E-03 0.577E-03
   0.523E+02 -.411E+02 -.306E+01   -.818E+02 0.538E+02 0.319E+01   0.295E+02 -.127E+02 -.128E+00   0.121E-04 -.167E-03 -.145E-03
   0.534E+02 -.333E+02 -.358E+01   -.828E+02 0.468E+02 0.337E+01   0.294E+02 -.136E+02 0.211E+00   -.355E-03 -.341E-03 0.350E-03
   0.510E+02 -.474E+02 0.207E+01   -.802E+02 0.605E+02 -.158E+01   0.293E+02 -.130E+02 -.498E+00   -.365E-03 -.477E-03 -.520E-03
   -.521E+02 0.474E+02 0.210E+01   0.813E+02 -.602E+02 -.263E+01   -.292E+02 0.127E+02 0.533E+00   -.171E-03 -.225E-03 -.240E-03
   -.598E+02 0.159E+02 0.582E+01   0.906E+02 -.262E+02 -.626E+01   -.308E+02 0.103E+02 0.449E+00   -.637E-03 -.161E-02 0.311E-04
   -.525E+02 0.428E+02 0.685E+00   0.820E+02 -.555E+02 -.786E+00   -.295E+02 0.128E+02 0.105E+00   -.610E-04 -.508E-05 0.783E-03
   0.111E+02 0.663E+02 0.193E+01   -.736E+01 -.981E+02 -.220E+01   -.375E+01 0.318E+02 0.266E+00   -.783E-04 -.589E-04 -.102E-03
   0.357E+01 0.683E+02 0.644E+01   0.126E+01 -.100E+03 -.684E+01   -.482E+01 0.317E+02 0.380E+00   0.845E-03 0.106E-03 -.935E-04
   0.995E+01 0.700E+02 0.418E+01   -.628E+01 -.102E+03 -.432E+01   -.367E+01 0.318E+02 0.137E+00   0.225E-03 -.310E-03 -.346E-03
   -.860E+01 -.705E+02 -.825E+01   0.511E+01 0.103E+03 0.906E+01   0.349E+01 -.321E+02 -.813E+00   -.798E-04 -.193E-03 -.222E-03
   0.801E+01 -.612E+02 -.173E+01   -.148E+02 0.927E+02 0.181E+01   0.679E+01 -.315E+02 -.754E-01   0.582E-03 0.143E-03 -.285E-03
   -.106E+02 -.662E+02 -.341E+01   0.678E+01 0.981E+02 0.389E+01   0.378E+01 -.319E+02 -.477E+00   -.114E-04 -.890E-04 0.785E-03
   -.859E+02 0.129E+02 0.311E+01   0.114E+03 0.184E+01 -.406E+01   -.285E+02 -.148E+02 0.951E+00   -.548E-04 0.408E-04 -.107E-03
   -.823E+02 0.371E+01 0.246E+02   0.110E+03 0.119E+02 -.284E+02   -.279E+02 -.156E+02 0.376E+01   -.122E-04 -.559E-04 0.374E-03
   -.874E+02 0.154E+02 0.166E+01   0.116E+03 -.480E+00 -.220E+01   -.285E+02 -.150E+02 0.544E+00   -.125E-03 -.124E-03 -.335E-04
   0.851E+02 -.138E+02 -.232E+01   -.114E+03 -.972E+00 0.198E+01   0.286E+02 0.148E+02 0.343E+00   -.200E-03 -.197E-03 -.108E-04
   0.637E+02 0.890E+01 -.149E+02   -.899E+02 -.255E+02 0.167E+02   0.262E+02 0.166E+02 -.182E+01   0.134E-03 -.436E-03 -.608E-03
   0.852E+02 -.127E+02 0.167E+01   -.114E+03 -.211E+01 -.197E+01   0.284E+02 0.148E+02 0.300E+00   -.767E-04 -.776E-04 0.803E-03
   0.323E+02 -.806E+02 0.398E+01   -.594E+02 0.978E+02 -.504E+01   0.270E+02 -.172E+02 0.106E+01   -.166E-03 -.383E-04 -.774E-04
   0.349E+02 -.741E+02 0.952E+01   -.621E+02 0.910E+02 -.125E+02   0.273E+02 -.169E+02 0.295E+01   -.463E-04 -.572E-04 0.458E-03
   0.323E+02 -.857E+02 0.385E+01   -.595E+02 0.103E+03 -.460E+01   0.272E+02 -.175E+02 0.761E+00   -.582E-04 -.123E-03 0.275E-03
   -.339E+02 0.836E+02 -.152E+01   0.611E+02 -.101E+03 0.103E+01   -.272E+02 0.176E+02 0.502E+00   -.160E-03 -.619E-04 0.192E-03
   -.528E+02 0.546E+02 -.217E+01   0.808E+02 -.683E+02 0.324E+01   -.279E+02 0.137E+02 -.109E+01   0.211E-03 0.789E-04 -.919E-03
   -.317E+02 0.803E+02 -.891E+00   0.587E+02 -.975E+02 0.893E+00   -.270E+02 0.172E+02 0.492E-03   -.104E-03 -.840E-04 0.683E-03
   0.552E+02 0.675E+02 -.301E+01   -.566E+02 -.996E+02 0.282E+01   0.143E+01 0.321E+02 0.192E+00   0.124E-03 -.216E-04 0.153E-04
   0.681E+02 0.714E+02 -.627E+01   -.710E+02 -.104E+03 0.666E+01   0.287E+01 0.323E+02 -.377E+00   -.614E-03 -.550E-03 0.779E-03
   0.559E+02 0.647E+02 -.322E+01   -.574E+02 -.968E+02 0.400E+01   0.151E+01 0.321E+02 -.753E+00   0.909E-05 -.869E-04 0.433E-03
   -.522E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.213E+01   -.106E-03 -.600E-04 -.227E-03
   -.432E+02 -.637E+02 0.160E+02   0.431E+02 0.951E+02 -.187E+02   0.661E-01 -.314E+02 0.256E+01   0.279E-06 -.862E-03 -.171E-02
   -.546E+02 -.684E+02 0.576E+01   0.560E+02 0.100E+03 -.667E+01   -.138E+01 -.321E+02 0.910E+00   0.172E-03 0.704E-05 0.500E-03
   -.117E+00 0.235E+00 0.296E+02   0.251E+00 0.144E+00 -.625E+02   -.136E+00 -.380E+00 0.329E+02   -.203E-05 -.828E-04 -.431E-03
   -.131E+02 -.301E+02 0.165E+02   0.211E+02 0.482E+02 -.427E+02   -.797E+01 -.180E+02 0.261E+02   0.120E-02 0.225E-02 -.436E-02
   0.207E+01 0.332E+01 0.468E+02   -.214E+01 -.312E+01 -.797E+02   0.686E-01 -.196E+00 0.329E+02   0.819E-04 0.769E-04 0.938E-03
   0.856E-01 -.968E+00 0.275E+02   0.443E+00 0.226E+01 -.602E+02   -.533E+00 -.129E+01 0.327E+02   -.565E-04 -.176E-03 0.596E-03
   0.326E+02 0.704E+02 -.632E+01   -.460E+02 -.108E+03 -.443E+01   0.135E+02 0.373E+02 0.107E+02   0.228E-02 0.517E-02 -.686E-03
   0.188E+00 0.338E+00 0.329E+02   -.223E+00 -.140E+00 -.658E+02   0.346E-01 -.198E+00 0.329E+02   -.110E-04 -.551E-04 0.262E-03
   0.106E+03 0.451E+02 0.869E+00   -.104E+03 -.459E+02 -.820E+00   -.191E+01 0.824E+00 -.469E-01   0.127E-03 -.149E-03 -.164E-03
   0.979E+02 0.332E+02 -.622E+01   -.959E+02 -.338E+02 0.575E+01   -.203E+01 0.653E+00 0.452E+00   -.172E-03 -.551E-03 0.686E-03
   0.111E+03 0.474E+02 0.158E+02   -.110E+03 -.482E+02 -.151E+02   -.182E+01 0.793E+00 -.755E+00   0.277E-03 0.812E-05 -.347E-03
   -.107E+03 -.474E+02 -.284E+01   0.105E+03 0.482E+02 0.243E+01   0.198E+01 -.779E+00 0.413E+00   0.198E-03 -.881E-04 -.104E-03
   -.108E+03 -.608E+02 -.244E+01   0.106E+03 0.599E+02 0.269E+01   0.265E+01 0.907E+00 -.264E+00   -.441E-03 -.102E-02 -.425E-03
   -.108E+03 -.473E+02 0.129E+02   0.106E+03 0.480E+02 -.124E+02   0.200E+01 -.781E+00 -.522E+00   0.252E-03 -.197E-03 0.872E-03
   -.961E+02 0.698E+02 0.238E+01   0.957E+02 -.677E+02 -.234E+01   0.335E+00 -.210E+01 -.396E-01   0.233E-04 0.139E-03 -.158E-03
   -.908E+02 0.596E+02 -.949E+01   0.906E+02 -.579E+02 0.837E+01   0.227E+00 -.176E+01 0.111E+01   -.227E-04 0.618E-03 -.980E-04
   -.975E+02 0.776E+02 0.222E+02   0.974E+02 -.756E+02 -.215E+02   0.104E+00 -.205E+01 -.762E+00   -.402E-04 0.268E-03 -.394E-04
   0.891E+02 -.733E+02 -.111E+01   -.889E+02 0.712E+02 0.863E+00   -.234E+00 0.213E+01 0.250E+00   -.212E-03 0.551E-04 -.833E-04
   0.115E+03 -.458E+02 -.157E+01   -.112E+03 0.438E+02 0.179E+01   -.279E+01 0.197E+01 -.221E+00   0.161E-03 0.692E-03 -.106E-02
   0.954E+02 -.697E+02 0.924E+01   -.951E+02 0.676E+02 -.874E+01   -.323E+00 0.211E+01 -.498E+00   -.501E-04 0.122E-03 0.104E-02
   -.109E+02 -.118E+03 0.345E+01   0.925E+01 0.117E+03 -.335E+01   0.161E+01 0.134E+01 -.952E-01   -.187E-03 -.100E-03 -.116E-03
   0.238E+01 -.107E+03 -.928E+01   -.351E+01 0.106E+03 0.848E+01   0.109E+01 0.147E+01 0.799E+00   0.198E-03 -.702E-04 -.156E-03
   -.811E+01 -.119E+03 0.260E+02   0.647E+01 0.118E+03 -.252E+02   0.163E+01 0.119E+01 -.822E+00   -.193E-03 -.160E-03 -.224E-03
   0.147E+02 0.112E+03 -.682E+01   -.130E+02 -.111E+03 0.634E+01   -.172E+01 -.129E+01 0.484E+00   -.971E-04 -.132E-03 -.919E-05
   -.383E+02 0.116E+03 -.959E+00   0.374E+02 -.112E+03 0.952E+00   0.870E+00 -.323E+01 0.109E-01   0.566E-03 0.256E-03 -.744E-03
   0.118E+02 0.117E+03 0.923E+01   -.102E+02 -.116E+03 -.874E+01   -.164E+01 -.132E+01 -.482E+00   -.184E-03 -.767E-04 0.110E-02
   0.248E+01 0.714E+01 -.650E+02   -.219E+01 -.710E+01 0.645E+02   -.291E+00 -.425E-01 0.467E+00   -.984E-04 -.258E-03 0.371E-03
   -.137E+02 0.874E+00 -.353E+02   0.133E+02 -.948E+00 0.361E+02   0.364E+00 0.556E-01 -.821E+00   0.860E-04 -.176E-03 -.198E-02
   0.194E+01 0.781E+00 -.498E+02   -.188E+01 -.770E+00 0.502E+02   -.614E-01 -.158E-01 -.378E+00   -.994E-05 -.741E-04 0.569E-03
   0.294E+01 0.152E+02 0.382E+02   -.283E+01 -.149E+02 -.390E+02   -.116E+00 -.345E+00 0.757E+00   0.430E-04 -.139E-04 0.996E-04
   0.315E+01 -.885E+01 0.664E+02   -.344E+01 0.886E+01 -.654E+02   0.282E+00 -.835E-02 -.921E+00   -.695E-04 -.169E-03 -.162E-02
   -.693E+00 -.565E+00 0.541E+02   0.699E+00 0.563E+00 -.540E+02   -.726E-02 0.376E-02 -.971E-01   0.243E-04 0.830E-04 0.487E-03
   0.476E+01 0.891E+00 -.624E+02   -.462E+01 -.900E+00 0.622E+02   -.141E+00 0.377E-02 0.215E+00   -.676E-05 -.298E-04 -.530E-03
   0.912E+01 -.199E+02 -.571E+02   -.943E+01 0.196E+02 0.565E+02   0.300E+00 0.276E+00 0.668E+00   0.735E-04 -.311E-03 0.729E-03
   0.301E+01 -.571E+00 -.400E+02   -.296E+01 0.566E+00 0.409E+02   -.528E-01 -.411E-02 -.893E+00   -.511E-04 0.608E-04 0.100E-02
   -.612E+01 0.345E+01 0.429E+02   0.607E+01 -.342E+01 -.434E+02   0.485E-01 -.242E-01 0.457E+00   -.908E-04 -.266E-04 -.461E-03
   -.147E+02 0.256E+02 0.368E+02   0.147E+02 -.254E+02 -.377E+02   0.297E-01 -.163E+00 0.941E+00   0.215E-04 -.399E-03 0.684E-03
   -.398E+01 -.142E+01 0.678E+02   0.387E+01 0.144E+01 -.672E+02   0.110E+00 -.211E-01 -.598E+00   0.619E-04 -.802E-04 0.895E-03
   0.103E+02 0.411E+02 0.573E+00   -.113E+02 -.404E+02 -.424E+00   0.101E+01 -.761E+00 -.150E+00   0.120E-04 0.158E-03 -.806E-04
   0.884E+01 0.340E+02 0.925E+01   -.997E+01 -.334E+02 -.920E+01   0.115E+01 -.616E+00 -.605E-01   -.366E-03 0.256E-03 0.636E-03
   0.849E+01 0.444E+02 -.452E+00   -.948E+01 -.436E+02 0.901E+00   0.100E+01 -.864E+00 -.454E+00   -.176E-03 0.420E-03 -.254E-03
   -.668E+01 -.431E+02 -.559E-02   0.767E+01 0.422E+02 -.129E+00   -.991E+00 0.824E+00 0.134E+00   0.473E-04 0.228E-03 -.771E-04
   -.200E+02 -.336E+02 -.361E+01   0.218E+02 0.325E+02 0.352E+01   -.180E+01 0.104E+01 0.100E+00   -.597E-03 0.355E-03 -.406E-03
   -.981E+01 -.411E+02 0.164E+01   0.108E+02 0.403E+02 -.124E+01   -.102E+01 0.757E+00 -.394E+00   0.183E-04 0.235E-03 0.466E-03
   -.410E+02 -.130E+02 0.648E+00   0.409E+02 0.117E+02 -.505E+00   0.178E+00 0.129E+01 -.142E+00   -.123E-03 -.183E-04 -.166E-03
   -.413E+02 -.133E+02 0.496E+01   0.412E+02 0.121E+02 -.535E+01   0.173E+00 0.123E+01 0.385E+00   0.165E-03 0.638E-05 0.380E-03
   -.436E+02 -.139E+02 -.795E+00   0.433E+02 0.127E+02 0.146E+01   0.353E+00 0.119E+01 -.671E+00   -.115E-03 -.197E-03 -.380E-03
   0.407E+02 0.143E+02 0.159E+01   -.405E+02 -.131E+02 -.159E+01   -.254E+00 -.124E+01 0.242E-02   -.791E-04 0.525E-04 -.103E-03
   0.490E+02 0.107E+01 -.685E-01   -.490E+02 0.108E+01 0.170E+00   -.655E-01 -.213E+01 -.986E-01   0.216E-03 -.309E-03 -.207E-03
   0.411E+02 0.122E+02 0.109E+01   -.410E+02 -.109E+02 -.770E+00   -.149E+00 -.129E+01 -.329E+00   -.207E-03 -.940E-04 0.542E-03
   0.316E+02 -.281E+02 -.112E+01   -.304E+02 0.286E+02 0.127E+01   -.115E+01 -.505E+00 -.159E+00   0.187E-03 -.350E-04 -.139E-03
   0.312E+02 -.253E+02 -.483E+01   -.306E+02 0.256E+02 0.433E+01   -.679E+00 -.275E+00 0.505E+00   0.295E-03 0.130E-03 0.130E-03
   0.322E+02 -.340E+02 0.256E+01   -.310E+02 0.344E+02 -.192E+01   -.123E+01 -.403E+00 -.648E+00   0.259E-03 -.298E-04 -.337E-04
   -.301E+02 0.281E+02 0.301E+00   0.288E+02 -.287E+02 -.417E+00   0.126E+01 0.604E+00 0.112E+00   0.172E-03 -.536E-04 0.404E-05
   -.191E+02 0.120E+02 0.919E+01   0.186E+02 -.130E+02 -.790E+01   0.526E+00 0.102E+01 -.127E+01   0.349E-03 0.255E-03 -.253E-03
   -.318E+02 0.287E+02 0.116E+01   0.306E+02 -.292E+02 -.706E+00   0.118E+01 0.481E+00 -.454E+00   0.219E-03 -.458E-04 0.463E-03
   0.120E+01 0.203E+01 -.750E+02   -.134E+01 -.232E+01 0.828E+02   0.133E+00 0.281E+00 -.784E+01   0.134E-04 0.256E-05 0.894E-04
   -.436E+01 -.145E+02 -.727E+02   0.540E+01 0.175E+02 0.801E+02   -.104E+01 -.302E+01 -.743E+01   0.897E-04 0.162E-03 -.588E-03
   -.112E+00 0.273E+00 -.753E+02   0.121E+00 -.314E+00 0.831E+02   -.111E-01 0.376E-01 -.784E+01   0.126E-05 -.792E-05 0.912E-04
   0.273E+00 0.790E+00 -.753E+02   -.312E+00 -.874E+00 0.831E+02   0.361E-01 0.820E-01 -.785E+01   0.475E-05 -.123E-04 -.517E-04
   -.959E+01 -.230E+02 0.466E+02   0.114E+02 0.281E+02 -.515E+02   -.180E+01 -.491E+01 0.498E+01   0.235E-04 -.597E-04 0.280E-03
   0.119E+00 0.942E+00 -.740E+02   -.121E+00 -.104E+01 0.819E+02   -.221E-02 0.894E-01 -.784E+01   0.474E-05 -.536E-05 0.414E-04
   0.132E+02 0.270E+02 -.628E+02   -.150E+02 -.311E+02 0.691E+02   0.189E+01 0.424E+01 -.632E+01   -.237E-05 -.799E-04 0.179E-03
 -----------------------------------------------------------------------------------------------
   -.242E+01 -.130E+02 -.126E+03   -.124E-13 0.224E-12 0.711E-13   0.242E+01 0.130E+02 0.126E+03   0.144E-02 -.623E-02 -.196E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84536      0.70594      0.42823        -0.001740      0.000731      0.001827
      2.70076      0.61764      7.40259         0.016371      0.006962     -0.012211
      2.84653      0.68719     14.24581         0.003747     -0.001217      0.005033
      1.89759      7.54421      6.38464         0.001446     -0.003877     -0.008097
      2.05238      7.56851     13.26843         0.014847     -0.000318     -0.008662
      1.89423      7.55896     20.20807         0.004175     -0.000037      0.000418
      7.57115      2.12713      0.44176        -0.002160     -0.000789      0.002492
      7.69182      2.08758      7.41437        -0.011322      0.003265     -0.009736
      7.49513      2.12527     14.27262        -0.014705      0.004486      0.004678
     -2.66245      6.12983      6.35719        -0.013843     -0.003136     -0.001538
     -2.85760      6.22552     13.24058        -0.011811     -0.005778     -0.013056
     -2.71328      6.14299     20.19491        -0.006159     -0.000723     -0.000780
      3.95339      5.46749      0.42220        -0.000798     -0.005456     -0.000859
      3.95072      5.39412      7.32872        -0.007657     -0.028142     -0.006726
      3.93363      5.37941     14.21985        -0.004010     -0.026922     -0.013720
      0.84092      2.93512      6.42798        -0.001839     -0.004001     -0.005994
      0.77482      2.72398     13.34258         0.003429      0.027160      0.004507
      0.83849      2.89364     20.22291         0.000945      0.004411      0.004894
      1.93869      7.62387      3.88885        -0.009269     -0.005165     -0.003418
      1.93317      7.55166     10.77754         0.021348      0.004248     -0.001613
      1.92720      7.59221     17.70650        -0.005545      0.000023      0.004587
      2.93122      0.74078      2.93060        -0.001101     -0.001872      0.004038
      3.01060      0.73748      9.88625         0.008658     -0.010933     -0.004151
      2.89911      0.69561     16.74769         0.002367     -0.006663      0.010788
     -2.71376      6.16316      3.85844         0.001584     -0.005838      0.001303
     -2.72610      6.16926     10.75255        -0.019327      0.005797     -0.007455
     -2.73695      6.15112     17.69197        -0.000788     -0.003188      0.003829
      7.46962      2.16961      2.94123        -0.003703     -0.003292      0.004833
      7.34762      2.20044      9.88563        -0.005898     -0.010544     -0.004514
      7.45887      2.15929     16.77081        -0.003055     -0.005666      0.013577
      0.83537      2.74309      3.92537        -0.003907     -0.004526     -0.001179
      0.75119      2.47534     10.89510        -0.003495     -0.060781      0.012924
      0.81995      2.81052     17.72418         0.002279     -0.002990      0.010545
      3.96971      5.43232      2.92434        -0.000309      0.003491      0.001335
      3.96602      5.43589      9.83957         0.002853     -0.021552     -0.003030
      3.95366      5.43842     16.72889         0.003245      0.019198     -0.003225
     -0.82940      4.04045      1.69479        -0.007844     -0.004455      0.004094
     -0.83595      4.03688      8.69222        -0.004445     -0.013491      0.005932
     -0.85500      4.02283     15.50554        -0.022285     -0.007759      0.004880
      5.64076      4.26930      5.10381        -0.011213     -0.008185     -0.002914
      5.65818      4.21814     12.00445        -0.000536     -0.017809     -0.004228
      5.62582      4.25516     18.94165        -0.012281     -0.006244     -0.000958
      1.72249      5.54520      1.68227         0.003809     -0.005750      0.000795
      1.72197      5.56861      8.59719         0.005552     -0.007876      0.002177
      1.71021      5.51850     15.48667         0.012574     -0.014741     -0.006196
      3.06989      2.74869      5.15326         0.002893     -0.006284     -0.003482
      3.03217      2.66329     12.06516         0.002918     -0.035975      0.008183
      3.06909      2.75574     18.94688         0.009792     -0.006052      0.004609
     -0.84752      7.01194      1.65941        -0.001891      0.005056     -0.000426
     -0.83319      7.00270      8.58227         0.014278      0.006336     -0.013277
     -0.86615      6.97732     15.46775         0.003867      0.008835     -0.003717
      5.67450      1.31161      5.17448        -0.003266      0.003501     -0.001044
      5.65813      1.25160     12.06375         0.007464      0.005160      0.004046
      5.64482      1.28784     18.96351        -0.001697      0.008848      0.005444
      5.04070      1.05046      1.62048         0.001108      0.000866      0.000640
      4.99245      1.06425      8.41947         0.010709      0.003629     -0.002270
      5.02644      1.01747     15.45114         0.008186      0.001122      0.005514
     -0.24010      7.27841      5.11541        -0.000747     -0.001643      0.004268
     -0.14914      7.18761     12.11865         0.017513     -0.002267     -0.003844
     -0.24371      7.24902     18.92994         0.003800      0.001435      0.007659
      6.16274      3.85223      1.62589        -0.005125     -0.000783      0.002984
      6.16645      3.84530      8.45461        -0.005675     -0.000231      0.002756
      6.13652      3.85579     15.46913        -0.014185      0.003210      0.014070
     -1.34854      4.43096      5.08431        -0.007540     -0.001748      0.007453
     -1.37416      4.53823     12.08891        -0.003864      0.008574     -0.015159
     -1.36665      4.44384     18.93219        -0.007382      0.000529      0.003394
      3.16388      3.42171      1.66080         0.000989     -0.004561      0.005850
      3.10318      3.40781      8.62885        -0.012636     -0.018048      0.008781
      3.14426      3.38927     15.51238         0.004280     -0.010362      0.020729
      1.62570      4.86878      5.05299        -0.003098     -0.007338     -0.001989
      1.52872      4.69792     11.95094         0.006970     -0.027692     -0.043160
      1.62789      4.87833     18.90939         0.003028     -0.004821     -0.000552
      0.01379      0.01430      1.90527        -0.000972     -0.001108      0.005904
      4.71663      8.16981      8.87648         0.005565      0.016342     -0.084564
      4.76802      8.27612     15.73403        -0.000229      0.000193      0.014647
      0.01091     -0.00362      5.37553        -0.004669     -0.005105      0.001660
      9.58681      0.08534     12.07529         0.032143      0.078673     -0.090660
      0.00624      0.01079     19.16706        -0.000385      0.000185      0.005507
      1.20499      2.08564      1.67240        -0.001149     -0.001458      0.002145
      1.12322      1.99606      8.56933         0.004375      0.002769     -0.018897
      1.20036      2.05473     15.57002         0.001427     -0.005390      0.008273
      3.58005      6.20898      5.09193        -0.004604     -0.005395      0.000284
      3.50687      6.02984     12.04295         0.008133      0.004602     -0.013980
      3.58481      6.20874     18.95365        -0.000507     -0.000603     -0.000721
      7.17224      0.01599      1.65963        -0.001062     -0.002464      0.000883
      7.11035      0.01556      8.52332         0.002303     -0.010011     -0.010858
      7.16666      0.00403     15.52935         0.002598     -0.002524      0.003359
      2.39227      0.01554      5.09013        -0.003701     -0.005438      0.002017
      2.64614     -0.01097     12.03971         0.004063     -0.005330      0.000660
      2.40055      0.00545     18.96050         0.000212     -0.003683      0.003417
     -3.57058      6.21412      1.64825        -0.000546     -0.001062      0.001517
     -3.50889      6.19190      8.48346        -0.034937     -0.006247     -0.003470
      5.96114      6.21550     15.50875         0.000652      0.002076     -0.000477
     -1.18741      2.06626      5.10803        -0.003150     -0.003293      0.002521
      8.01181      2.29259     12.06396        -0.037715      0.004933      0.003447
     -1.19195      2.08304     18.97096         0.001226      0.000844      0.004477
      0.03305      5.49971      6.82670        -0.002982     -0.006282      0.000232
      0.02226      5.46045     13.82700         0.005185     -0.018538     -0.004124
      0.01853      5.51797     20.68988         0.000181     -0.004443      0.002258
      4.73992      2.85637      6.79209        -0.004359     -0.002838     -0.000247
      4.73758      2.77056     13.79431        -0.005480     -0.001155      0.009459
      4.77325      2.78356     20.66474        -0.001288      0.001085      0.004657
      4.80102      2.75581      3.38340        -0.000782     -0.005215      0.001245
      4.76007      2.71825     10.25367        -0.003877     -0.009240     -0.002418
      4.79168      2.74616     17.25733         0.001189     -0.008112      0.006467
     -0.00156      5.56192      3.36416        -0.004580      0.000072      0.002153
     -0.00421      5.58658     10.27717        -0.003530      0.006695     -0.008065
     -0.01105      5.52807     17.23506        -0.000482      0.000323     -0.001656
      3.68747      0.27026      1.65891        -0.000760     -0.012712     -0.000614
      3.66425      0.25480      8.55956         0.012549     -0.014490     -0.007609
      3.67360      0.23791     15.48742         0.005101     -0.029540     -0.005102
      1.11816      8.04926      5.13657        -0.002809     -0.018723     -0.001438
      1.18657      8.00133     12.05978         0.017453     -0.019212      0.010238
      1.10966      8.02953     18.95676         0.000773     -0.020642      0.000330
      7.51397      3.06922      1.67602         0.006994      0.004808      0.001484
      7.50991      3.06631      8.59950         0.003607      0.002890     -0.000431
      7.48017      3.06397     15.51647         0.017174      0.020729     -0.000933
     -2.69275      5.22517      5.09455         0.006777      0.005713      0.002589
     -2.75614      5.27902     12.02107         0.004758      0.011861      0.002899
     -2.71891      5.22692     18.94421         0.013387      0.010441     -0.003305
      3.16723      4.98409      1.67357        -0.010515      0.003320      0.000682
      3.15073      4.97009      8.59102        -0.015645     -0.007794      0.006950
      3.15301      4.95063     15.50029        -0.027256      0.002486     -0.012016
      1.62251      3.30776      5.13563        -0.013296      0.001866     -0.003014
      1.55561      3.13748     12.06663        -0.013730     -0.010398      0.023121
      1.62475      3.31676     18.95620        -0.017157      0.006437     -0.001315
     -4.78154      8.23318      6.35328        -0.008199     -0.007298      0.004711
      0.17005      0.47891     12.96590         0.001705      0.040087      0.038261
      0.00761      0.00578     20.14622        -0.001218     -0.002896     -0.005564
      0.00934      0.00370      2.88366        -0.002379     -0.002649     -0.005669
      0.29205      0.79828     11.41186         0.056057      0.156960      0.057959
      4.76858      8.26565     16.71368        -0.003503     -0.006446      0.012632
      4.48175      7.64075      9.66520         0.072996      0.181992      0.035409
 -----------------------------------------------------------------------------------
    total drift:                                0.000822     -0.003349     -0.003717


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.56532976 eV

  energy  without entropy=     -941.56532976  energy(sigma->0) =     -941.56532976
 
 d Force = 0.5346973E-02[ 0.518E-02, 0.552E-02]  d Energy = 0.5355956E-02-0.898E-05
 d Force =-0.4623695E+00[-0.465E+00,-0.459E+00]  d Ewald  =-0.4623654E+00-0.406E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.78601     -4.42166     -0.28696
     -4.42166    -51.22234     -0.89448
     -0.28696     -0.89448    -48.94606
  FORCES: max atom, RMS     0.199257    0.031458
  FORCE total and by dimension    0.362788    0.181992
  Stress total and by dimension   86.257678   51.222338
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.635E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3554
 eigenvalue spectrum of G is  0.0763  0.6345


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.05 KBytes
  max/ min on nodes  :       5757.05       4785.80

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.08: real time   10.13


----------------------------------------- Iteration   66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.1486700E-02  (-0.4648609E-02)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8751320 magnetization 

 Broyden mixing:
  rms(total) = 0.72553E-02    rms(broyden)= 0.72276E-02
  rms(prec ) = 0.73399E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.41877451
  -Hartree energ DENC   =    -17306.07806454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89541993
  PAW double counting   =    101760.42265315  -101756.72164139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.73480953
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56681642 eV

  energy without entropy =     -941.56681642  energy(sigma->0) =     -941.56681642


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.1054774E-03  (-0.1249140E-03)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8751532 magnetization 

 Broyden mixing:
  rms(total) = 0.28502E-02    rms(broyden)= 0.28432E-02
  rms(prec ) = 0.30039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0874
  1.0874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.41877451
  -Hartree energ DENC   =    -17306.08550772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89572650
  PAW double counting   =    101760.65873015  -101756.95729101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.72820579
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56692189 eV

  energy without entropy =     -941.56692189  energy(sigma->0) =     -941.56692189


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4559
 total energy-change (2. order) : 0.1657494E-04  (-0.4214449E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8751577 magnetization 

 Broyden mixing:
  rms(total) = 0.15598E-02    rms(broyden)= 0.15587E-02
  rms(prec ) = 0.16552E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5927
  1.0049  2.1805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.41877451
  -Hartree energ DENC   =    -17306.08876795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89575762
  PAW double counting   =    101760.66247809  -101756.96083399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.72516507
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56690532 eV

  energy without entropy =     -941.56690532  energy(sigma->0) =     -941.56690532


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.08: real time    1.09

 eigenvalue-minimisations  :  3768
 total energy-change (2. order) : 0.3727269E-05  (-0.3016164E-05)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8751565 magnetization 

 Broyden mixing:
  rms(total) = 0.38099E-03    rms(broyden)= 0.37996E-03
  rms(prec ) = 0.41371E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4453
  2.1957  1.0701  1.0701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.41877451
  -Hartree energ DENC   =    -17306.09341333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89583424
  PAW double counting   =    101760.64538033  -101756.94348549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.72084331
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56690159 eV

  energy without entropy =     -941.56690159  energy(sigma->0) =     -941.56690159


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.91: real time    0.91

 eigenvalue-minimisations  :  2827
 total energy-change (2. order) : 0.5926704E-06  (-0.2406947E-06)
 number of electron     863.9999997 magnetization 
 augmentation part      122.8751565 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49551.41877451
  -Hartree energ DENC   =    -17306.09476231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89591008
  PAW double counting   =    101760.64434859  -101756.94247679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.71954653
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.56690100 eV

  energy without entropy =     -941.56690100  energy(sigma->0) =     -941.56690100


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2397       2 -71.5646       3 -71.5845       4 -71.3431       5 -71.8385
       6 -71.2539       7 -71.2272       8 -71.5398       9 -71.6471      10 -71.3584
      11 -71.7424      12 -71.2547      13 -71.2408      14 -71.5039      15 -71.6337
      16 -71.3195      17 -71.8235      18 -71.2546      19 -71.2934      20 -71.8327
      21 -71.3364      22 -71.2147      23 -71.6129      24 -71.4629      25 -71.3231
      26 -71.7638      27 -71.3265      28 -71.2052      29 -71.6739      30 -71.4822
      31 -71.2865      32 -72.0402      33 -71.3550      34 -71.2130      35 -71.6300
      36 -71.4744      37 -71.4493      38 -71.8082      39 -71.7793      40 -71.5668
      41 -72.0760      42 -71.5271      43 -71.4516      44 -71.7327      45 -71.7980
      46 -71.5726      47 -72.0252      48 -71.5331      49 -71.4594      50 -71.8056
      51 -71.7562      52 -71.5347      53 -72.1415      54 -71.5262      55 -71.4342
      56 -71.7909      57 -71.7235      58 -71.5150      59 -72.1843      60 -71.5027
      61 -71.4229      62 -71.7818      63 -71.7353      64 -71.5285      65 -72.0985
      66 -71.5021      67 -71.4319      68 -71.7168      69 -71.7529      70 -71.5302
      71 -72.1401      72 -71.5082      73 -70.9051      74 -71.2325      75 -71.1811
      76 -71.0026      77 -74.3112      78 -70.9710      79 -44.3154      80 -44.8285
      81 -44.5089      82 -44.4212      83 -45.2489      84 -44.3973      85 -44.3116
      86 -44.5935      87 -44.5767      88 -44.4224      89 -44.9957      90 -44.3741
      91 -44.3074      92 -44.6584      93 -44.5953      94 -44.4182      95 -45.1094
      96 -44.3716      97 -44.8694      98 -45.0527      99 -44.6491     100 -44.6838
     101 -45.0413     102 -44.5731     103 -44.6867     104 -45.1302     105 -44.7935
     106 -44.5799     107 -44.9963     108 -44.7336     109 -86.2711     110 -86.6226
     111 -86.5650     112 -86.3581     113 -86.9193     114 -86.3402     115 -86.2641
     116 -86.6320     117 -86.5890     118 -86.3748     119 -86.8470     120 -86.3384
     121 -86.2699     122 -86.5873     123 -86.5953     124 -86.3659     125 -86.9553
     126 -86.3466     127 -35.7142     128 -37.9882     129 -35.6817     130 -35.6336
     131 -37.4585     132 -35.8689     133 -36.0646
 
 
 
 E-fermi :   2.2770     XC(G=0): -10.0037     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3669      2.00000
      2     -36.2579      2.00000
      3     -36.2373      2.00000
      4     -36.1755      2.00000
      5     -36.1581      2.00000
      6     -36.1406      2.00000
      7     -36.1202      2.00000
      8     -35.9754      2.00000
      9     -35.9390      2.00000
     10     -35.9067      2.00000
     11     -35.8520      2.00000
     12     -35.8153      2.00000
     13     -35.7929      2.00000
     14     -35.7854      2.00000
     15     -35.7609      2.00000
     16     -35.7241      2.00000
     17     -35.7196      2.00000
     18     -35.7037      2.00000
     19     -35.6990      2.00000
     20     -35.6917      2.00000
     21     -35.6430      2.00000
     22     -35.5465      2.00000
     23     -35.5444      2.00000
     24     -35.5404      2.00000
     25     -35.5212      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4392      2.00000
     29     -35.4356      2.00000
     30     -35.4321      2.00000
     31     -19.0717      2.00000
     32     -18.6528      2.00000
     33     -18.5714      2.00000
     34     -18.4938      2.00000
     35     -18.3583      2.00000
     36     -18.3298      2.00000
     37     -18.3172      2.00000
     38     -18.2777      2.00000
     39     -18.2352      2.00000
     40     -18.2168      2.00000
     41     -18.1000      2.00000
     42     -18.0756      2.00000
     43     -18.0468      2.00000
     44     -18.0351      2.00000
     45     -18.0158      2.00000
     46     -18.0126      2.00000
     47     -17.9655      2.00000
     48     -17.8868      2.00000
     49     -17.8817      2.00000
     50     -17.6891      2.00000
     51     -17.6013      2.00000
     52     -17.5442      2.00000
     53     -17.5111      2.00000
     54     -17.5087      2.00000
     55     -17.4453      2.00000
     56     -17.4319      2.00000
     57     -17.3972      2.00000
     58     -17.3655      2.00000
     59     -17.3605      2.00000
     60     -17.3554      2.00000
     61     -17.3113      2.00000
     62     -17.2983      2.00000
     63     -17.2859      2.00000
     64     -17.2701      2.00000
     65     -17.2468      2.00000
     66     -17.2190      2.00000
     67     -17.2022      2.00000
     68     -17.1962      2.00000
     69     -17.1920      2.00000
     70     -17.1683      2.00000
     71     -17.1563      2.00000
     72     -17.1392      2.00000
     73     -17.1109      2.00000
     74     -17.1091      2.00000
     75     -17.0778      2.00000
     76     -17.0711      2.00000
     77     -17.0626      2.00000
     78     -17.0546      2.00000
     79     -17.0480      2.00000
     80     -17.0468      2.00000
     81     -17.0266      2.00000
     82     -17.0173      2.00000
     83     -17.0131      2.00000
     84     -16.9983      2.00000
     85     -16.9794      2.00000
     86     -16.9681      2.00000
     87     -16.9628      2.00000
     88     -16.9479      2.00000
     89     -16.9434      2.00000
     90     -16.9404      2.00000
     91     -16.9259      2.00000
     92     -16.9084      2.00000
     93     -16.9044      2.00000
     94     -16.8923      2.00000
     95     -16.8792      2.00000
     96     -16.8672      2.00000
     97     -16.8609      2.00000
     98     -16.8558      2.00000
     99     -16.8456      2.00000
    100     -16.8364      2.00000
    101     -16.8297      2.00000
    102     -16.8218      2.00000
    103     -16.8163      2.00000
    104     -16.7975      2.00000
    105     -16.7824      2.00000
    106     -16.7752      2.00000
    107     -16.7650      2.00000
    108     -16.7623      2.00000
    109     -16.7564      2.00000
    110     -16.7474      2.00000
    111     -16.7313      2.00000
    112     -16.7166      2.00000
    113     -16.6982      2.00000
    114     -16.6924      2.00000
    115     -16.6904      2.00000
    116     -16.6798      2.00000
    117     -16.6751      2.00000
    118     -16.6732      2.00000
    119     -16.6621      2.00000
    120     -16.6581      2.00000
    121     -16.6399      2.00000
    122     -16.6296      2.00000
    123     -16.6019      2.00000
    124     -16.5984      2.00000
    125     -16.5785      2.00000
    126     -16.5735      2.00000
    127     -16.5620      2.00000
    128     -16.5594      2.00000
    129     -16.5486      2.00000
    130     -16.5430      2.00000
    131     -16.5395      2.00000
    132     -16.4722      2.00000
    133     -16.4666      2.00000
    134     -16.4482      2.00000
    135     -16.4301      2.00000
    136     -16.4274      2.00000
    137     -16.4026      2.00000
    138     -16.3499      2.00000
    139     -16.3441      2.00000
    140     -15.7715      2.00000
    141     -15.7079      2.00000
    142     -15.6907      2.00000
    143     -15.6758      2.00000
    144     -15.5780      2.00000
    145     -15.5173      2.00000
    146     -15.4810      2.00000
    147     -15.4625      2.00000
    148     -15.4182      2.00000
    149     -15.4079      2.00000
    150     -15.3901      2.00000
    151     -15.3710      2.00000
    152     -15.3672      2.00000
    153     -15.3588      2.00000
    154     -15.3493      2.00000
    155     -15.3080      2.00000
    156     -15.2833      2.00000
    157     -15.2762      2.00000
    158     -15.2409      2.00000
    159     -15.2303      2.00000
    160     -15.2003      2.00000
    161     -15.1983      2.00000
    162     -15.1867      2.00000
    163     -15.1795      2.00000
    164     -15.1763      2.00000
    165     -15.1653      2.00000
    166     -15.1546      2.00000
    167     -15.1448      2.00000
    168     -15.1323      2.00000
    169     -15.1245      2.00000
    170     -15.0944      2.00000
    171     -15.0884      2.00000
    172     -15.0684      2.00000
    173     -15.0597      2.00000
    174     -15.0579      2.00000
    175     -15.0220      2.00000
    176     -14.9851      2.00000
    177     -14.9729      2.00000
    178     -14.9683      2.00000
    179     -14.9568      2.00000
    180     -14.9516      2.00000
    181     -14.9413      2.00000
    182     -14.9344      2.00000
    183     -14.9316      2.00000
    184     -14.9305      2.00000
    185     -14.8940      2.00000
    186     -14.8548      2.00000
    187     -14.8533      2.00000
    188     -14.8390      2.00000
    189     -14.8344      2.00000
    190     -14.8275      2.00000
    191     -14.7906      2.00000
    192     -14.7618      2.00000
    193     -14.7576      2.00000
    194     -14.7441      2.00000
    195     -14.7273      2.00000
    196     -14.5702      2.00000
    197     -14.5378      2.00000
    198     -14.4537      2.00000
    199      -6.7263      2.00000
    200      -5.5258      2.00000
    201      -5.2863      2.00000
    202      -5.2150      2.00000
    203      -5.1623      2.00000
    204      -5.1164      2.00000
    205      -4.9862      2.00000
    206      -4.9540      2.00000
    207      -4.9428      2.00000
    208      -4.9250      2.00000
    209      -4.9114      2.00000
    210      -4.8154      2.00000
    211      -4.7372      2.00000
    212      -4.7307      2.00000
    213      -4.6799      2.00000
    214      -4.6699      2.00000
    215      -4.6448      2.00000
    216      -4.5908      2.00000
    217      -4.5873      2.00000
    218      -3.6568      2.00000
    219      -3.3566      2.00000
    220      -3.3243      2.00000
    221      -3.2306      2.00000
    222      -3.1697      2.00000
    223      -3.0871      2.00000
    224      -3.0821      2.00000
    225      -3.0677      2.00000
    226      -3.0618      2.00000
    227      -3.0304      2.00000
    228      -3.0094      2.00000
    229      -2.9579      2.00000
    230      -2.9365      2.00000
    231      -2.9113      2.00000
    232      -2.8951      2.00000
    233      -2.8628      2.00000
    234      -2.8511      2.00000
    235      -2.8381      2.00000
    236      -2.8357      2.00000
    237      -2.8192      2.00000
    238      -2.8109      2.00000
    239      -2.7907      2.00000
    240      -2.7829      2.00000
    241      -2.7593      2.00000
    242      -2.7477      2.00000
    243      -2.7288      2.00000
    244      -2.7162      2.00000
    245      -2.6648      2.00000
    246      -2.6622      2.00000
    247      -2.6522      2.00000
    248      -2.6345      2.00000
    249      -2.6284      2.00000
    250      -2.6133      2.00000
    251      -2.6029      2.00000
    252      -2.5673      2.00000
    253      -2.5572      2.00000
    254      -2.5328      2.00000
    255      -2.5294      2.00000
    256      -2.5215      2.00000
    257      -2.4733      2.00000
    258      -2.4609      2.00000
    259      -2.4480      2.00000
    260      -2.4413      2.00000
    261      -2.3672      2.00000
    262      -2.3577      2.00000
    263      -2.3512      2.00000
    264      -2.3477      2.00000
    265      -2.3328      2.00000
    266      -2.3144      2.00000
    267      -2.2952      2.00000
    268      -2.2877      2.00000
    269      -2.2859      2.00000
    270      -2.2063      2.00000
    271      -2.1963      2.00000
    272      -2.1906      2.00000
    273      -2.1671      2.00000
    274      -2.1659      2.00000
    275      -2.1103      2.00000
    276      -1.9589      2.00000
    277      -1.6490      2.00000
    278      -1.6392      2.00000
    279      -1.3449      2.00000
    280      -1.2702      2.00000
    281      -1.1127      2.00000
    282      -1.0906      2.00000
    283      -1.0369      2.00000
    284      -1.0052      2.00000
    285      -0.9328      2.00000
    286      -0.9006      2.00000
    287      -0.8805      2.00000
    288      -0.8562      2.00000
    289      -0.8394      2.00000
    290      -0.8197      2.00000
    291      -0.7645      2.00000
    292      -0.7571      2.00000
    293      -0.7282      2.00000
    294      -0.7038      2.00000
    295      -0.6902      2.00000
    296      -0.6694      2.00000
    297      -0.6376      2.00000
    298      -0.6227      2.00000
    299      -0.6045      2.00000
    300      -0.5930      2.00000
    301      -0.5849      2.00000
    302      -0.5730      2.00000
    303      -0.5364      2.00000
    304      -0.5244      2.00000
    305      -0.5183      2.00000
    306      -0.5115      2.00000
    307      -0.4533      2.00000
    308      -0.4347      2.00000
    309      -0.4226      2.00000
    310      -0.4139      2.00000
    311      -0.4105      2.00000
    312      -0.3988      2.00000
    313      -0.3983      2.00000
    314      -0.3787      2.00000
    315      -0.3667      2.00000
    316      -0.3545      2.00000
    317      -0.3070      2.00000
    318      -0.2916      2.00000
    319      -0.2806      2.00000
    320      -0.2756      2.00000
    321      -0.2498      2.00000
    322      -0.2427      2.00000
    323      -0.2366      2.00000
    324      -0.2329      2.00000
    325      -0.1797      2.00000
    326      -0.1774      2.00000
    327      -0.1544      2.00000
    328      -0.1288      2.00000
    329      -0.1098      2.00000
    330      -0.1020      2.00000
    331      -0.0970      2.00000
    332      -0.0887      2.00000
    333      -0.0751      2.00000
    334      -0.0706      2.00000
    335      -0.0365      2.00000
    336      -0.0011      2.00000
    337       0.0050      2.00000
    338       0.0162      2.00000
    339       0.0868      2.00000
    340       0.1078      2.00000
    341       0.1152      2.00000
    342       0.1253      2.00000
    343       0.1415      2.00000
    344       0.1570      2.00000
    345       0.1922      2.00000
    346       0.2077      2.00000
    347       0.2198      2.00000
    348       0.2333      2.00000
    349       0.2553      2.00000
    350       0.2630      2.00000
    351       0.2763      2.00000
    352       0.2884      2.00000
    353       0.3037      2.00000
    354       0.3175      2.00000
    355       0.3705      2.00000
    356       0.3725      2.00000
    357       0.4019      2.00000
    358       0.4040      2.00000
    359       0.4195      2.00000
    360       0.4315      2.00000
    361       0.4438      2.00000
    362       0.4494      2.00000
    363       0.5198      2.00000
    364       0.5218      2.00000
    365       0.5689      2.00000
    366       0.6477      2.00000
    367       0.6505      2.00000
    368       0.7560      2.00000
    369       0.7769      2.00000
    370       0.8461      2.00000
    371       0.8820      2.00000
    372       0.8913      2.00000
    373       0.9247      2.00000
    374       0.9568      2.00000
    375       0.9829      2.00000
    376       1.0023      2.00000
    377       1.0274      2.00000
    378       1.0363      2.00000
    379       1.0443      2.00000
    380       1.0842      2.00000
    381       1.1030      2.00000
    382       1.1213      2.00000
    383       1.1344      2.00000
    384       1.1533      2.00000
    385       1.1595      2.00000
    386       1.1655      2.00000
    387       1.2081      2.00000
    388       1.2223      2.00000
    389       1.2369      2.00000
    390       1.2466      2.00000
    391       1.2545      2.00000
    392       1.2705      2.00000
    393       1.2833      2.00000
    394       1.2869      2.00000
    395       1.3294      2.00000
    396       1.3456      2.00000
    397       1.3726      2.00000
    398       1.3953      2.00000
    399       1.4241      2.00000
    400       1.4358      2.00000
    401       1.4421      2.00000
    402       1.4590      2.00000
    403       1.4681      2.00000
    404       1.4727      2.00000
    405       1.4787      2.00000
    406       1.4979      2.00000
    407       1.5056      2.00000
    408       1.5386      2.00000
    409       1.5612      2.00000
    410       1.5669      2.00000
    411       1.5751      2.00000
    412       1.5866      2.00000
    413       1.5996      2.00000
    414       1.6059      2.00000
    415       1.6478      2.00000
    416       1.6507      2.00000
    417       1.6618      2.00000
    418       1.6882      2.00000
    419       1.7117      2.00000
    420       1.7409      2.00000
    421       1.7517      2.00000
    422       1.7800      2.00000
    423       1.8008      2.00000
    424       1.8176      2.00000
    425       1.8283      2.00000
    426       1.8784      2.00000
    427       1.9110      2.00000
    428       1.9137      2.00000
    429       1.9214      2.00000
    430       1.9894      2.00000
    431       1.9919      2.00000
    432       2.0088      2.00000
    433       6.8178      0.00000
    434       7.5999      0.00000
    435       7.7362      0.00000
    436       8.0582      0.00000
    437       8.1361      0.00000
    438       8.1825      0.00000
    439       8.2087      0.00000
    440       8.4067      0.00000
    441       8.4655      0.00000
    442       8.4998      0.00000
    443       8.5410      0.00000
    444       8.5422      0.00000
    445       8.5488      0.00000
    446       8.5687      0.00000
    447       8.5964      0.00000
    448       8.6269      0.00000
    449       8.6628      0.00000
    450       8.6775      0.00000
    451       8.7152      0.00000
    452       8.7438      0.00000
    453       8.7574      0.00000
    454       8.7704      0.00000
    455       8.8392      0.00000
    456       8.8506      0.00000
    457       8.8569      0.00000
    458       8.8872      0.00000
    459       8.9154      0.00000
    460       8.9350      0.00000
    461       8.9392      0.00000
    462       8.9481      0.00000
    463       8.9522      0.00000
    464       8.9711      0.00000
    465       8.9890      0.00000
    466       9.0050      0.00000
    467       9.0316      0.00000
    468       9.0664      0.00000
    469       9.1037      0.00000
    470       9.1402      0.00000
    471       9.1487      0.00000
    472       9.1532      0.00000
    473       9.1715      0.00000
    474       9.2008      0.00000
    475       9.2148      0.00000
    476       9.2246      0.00000
    477       9.2580      0.00000
    478       9.2718      0.00000
    479       9.2840      0.00000
    480       9.2877      0.00000
    481       9.3056      0.00000
    482       9.3125      0.00000
    483       9.3284      0.00000
    484       9.3370      0.00000
    485       9.3651      0.00000
    486       9.3790      0.00000
    487       9.4030      0.00000
    488       9.4372      0.00000
    489       9.4407      0.00000
    490       9.4484      0.00000
    491       9.4614      0.00000
    492       9.4771      0.00000
    493       9.4919      0.00000
    494       9.4964      0.00000
    495       9.5135      0.00000
    496       9.5196      0.00000
    497       9.5319      0.00000
    498       9.5492      0.00000
    499       9.5859      0.00000
    500       9.5950      0.00000
    501       9.5998      0.00000
    502       9.6252      0.00000
    503       9.6305      0.00000
    504       9.6475      0.00000
    505       9.6618      0.00000
    506       9.6660      0.00000
    507       9.6780      0.00000
    508       9.6964      0.00000
    509       9.7071      0.00000
    510       9.7319      0.00000
    511       9.7440      0.00000
    512       9.7530      0.00000
    513       9.7656      0.00000
    514       9.7719      0.00000
    515       9.7958      0.00000
    516       9.8054      0.00000
    517       9.8140      0.00000
    518       9.8363      0.00000
    519       9.8506      0.00000
    520       9.8571      0.00000
    521       9.8741      0.00000
    522       9.8937      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3669      2.00000
      2     -36.2578      2.00000
      3     -36.2373      2.00000
      4     -36.1755      2.00000
      5     -36.1581      2.00000
      6     -36.1406      2.00000
      7     -36.1202      2.00000
      8     -35.9754      2.00000
      9     -35.9390      2.00000
     10     -35.9067      2.00000
     11     -35.8520      2.00000
     12     -35.8153      2.00000
     13     -35.7929      2.00000
     14     -35.7854      2.00000
     15     -35.7609      2.00000
     16     -35.7241      2.00000
     17     -35.7196      2.00000
     18     -35.7037      2.00000
     19     -35.6990      2.00000
     20     -35.6917      2.00000
     21     -35.6430      2.00000
     22     -35.5466      2.00000
     23     -35.5444      2.00000
     24     -35.5404      2.00000
     25     -35.5212      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4392      2.00000
     29     -35.4356      2.00000
     30     -35.4321      2.00000
     31     -19.0858      2.00000
     32     -18.6810      2.00000
     33     -18.5336      2.00000
     34     -18.4539      2.00000
     35     -18.3826      2.00000
     36     -18.3374      2.00000
     37     -18.3165      2.00000
     38     -18.2684      2.00000
     39     -18.2329      2.00000
     40     -18.1941      2.00000
     41     -18.1167      2.00000
     42     -18.0983      2.00000
     43     -18.0559      2.00000
     44     -18.0354      2.00000
     45     -18.0093      2.00000
     46     -17.9964      2.00000
     47     -17.9761      2.00000
     48     -17.9071      2.00000
     49     -17.8546      2.00000
     50     -17.6444      2.00000
     51     -17.6415      2.00000
     52     -17.5308      2.00000
     53     -17.5029      2.00000
     54     -17.4973      2.00000
     55     -17.4644      2.00000
     56     -17.4480      2.00000
     57     -17.3906      2.00000
     58     -17.3752      2.00000
     59     -17.3413      2.00000
     60     -17.3328      2.00000
     61     -17.3255      2.00000
     62     -17.3016      2.00000
     63     -17.2858      2.00000
     64     -17.2499      2.00000
     65     -17.2309      2.00000
     66     -17.2225      2.00000
     67     -17.2060      2.00000
     68     -17.1953      2.00000
     69     -17.1864      2.00000
     70     -17.1706      2.00000
     71     -17.1601      2.00000
     72     -17.1556      2.00000
     73     -17.1260      2.00000
     74     -17.1040      2.00000
     75     -17.0894      2.00000
     76     -17.0829      2.00000
     77     -17.0664      2.00000
     78     -17.0548      2.00000
     79     -17.0527      2.00000
     80     -17.0385      2.00000
     81     -17.0244      2.00000
     82     -17.0176      2.00000
     83     -17.0132      2.00000
     84     -16.9957      2.00000
     85     -16.9825      2.00000
     86     -16.9764      2.00000
     87     -16.9721      2.00000
     88     -16.9555      2.00000
     89     -16.9477      2.00000
     90     -16.9363      2.00000
     91     -16.9267      2.00000
     92     -16.9162      2.00000
     93     -16.9063      2.00000
     94     -16.8908      2.00000
     95     -16.8872      2.00000
     96     -16.8691      2.00000
     97     -16.8627      2.00000
     98     -16.8524      2.00000
     99     -16.8457      2.00000
    100     -16.8407      2.00000
    101     -16.8181      2.00000
    102     -16.8149      2.00000
    103     -16.8102      2.00000
    104     -16.7957      2.00000
    105     -16.7810      2.00000
    106     -16.7728      2.00000
    107     -16.7673      2.00000
    108     -16.7627      2.00000
    109     -16.7500      2.00000
    110     -16.7430      2.00000
    111     -16.7352      2.00000
    112     -16.7167      2.00000
    113     -16.7121      2.00000
    114     -16.7046      2.00000
    115     -16.6977      2.00000
    116     -16.6941      2.00000
    117     -16.6811      2.00000
    118     -16.6747      2.00000
    119     -16.6568      2.00000
    120     -16.6365      2.00000
    121     -16.6271      2.00000
    122     -16.6196      2.00000
    123     -16.6015      2.00000
    124     -16.5878      2.00000
    125     -16.5842      2.00000
    126     -16.5780      2.00000
    127     -16.5727      2.00000
    128     -16.5569      2.00000
    129     -16.5488      2.00000
    130     -16.5426      2.00000
    131     -16.5331      2.00000
    132     -16.4899      2.00000
    133     -16.4702      2.00000
    134     -16.4411      2.00000
    135     -16.4326      2.00000
    136     -16.4081      2.00000
    137     -16.3966      2.00000
    138     -16.3661      2.00000
    139     -16.3422      2.00000
    140     -15.7767      2.00000
    141     -15.7199      2.00000
    142     -15.6905      2.00000
    143     -15.6362      2.00000
    144     -15.5630      2.00000
    145     -15.5089      2.00000
    146     -15.4920      2.00000
    147     -15.4675      2.00000
    148     -15.4529      2.00000
    149     -15.4116      2.00000
    150     -15.3831      2.00000
    151     -15.3764      2.00000
    152     -15.3632      2.00000
    153     -15.3525      2.00000
    154     -15.3363      2.00000
    155     -15.3035      2.00000
    156     -15.2937      2.00000
    157     -15.2828      2.00000
    158     -15.2445      2.00000
    159     -15.2230      2.00000
    160     -15.2126      2.00000
    161     -15.2082      2.00000
    162     -15.1978      2.00000
    163     -15.1882      2.00000
    164     -15.1778      2.00000
    165     -15.1732      2.00000
    166     -15.1663      2.00000
    167     -15.1478      2.00000
    168     -15.1375      2.00000
    169     -15.1144      2.00000
    170     -15.0940      2.00000
    171     -15.0748      2.00000
    172     -15.0713      2.00000
    173     -15.0514      2.00000
    174     -15.0417      2.00000
    175     -15.0331      2.00000
    176     -15.0131      2.00000
    177     -15.0030      2.00000
    178     -14.9848      2.00000
    179     -14.9775      2.00000
    180     -14.9573      2.00000
    181     -14.9317      2.00000
    182     -14.9202      2.00000
    183     -14.9146      2.00000
    184     -14.8958      2.00000
    185     -14.8842      2.00000
    186     -14.8671      2.00000
    187     -14.8549      2.00000
    188     -14.8454      2.00000
    189     -14.8241      2.00000
    190     -14.7948      2.00000
    191     -14.7874      2.00000
    192     -14.7707      2.00000
    193     -14.7549      2.00000
    194     -14.7302      2.00000
    195     -14.7150      2.00000
    196     -14.5578      2.00000
    197     -14.5276      2.00000
    198     -14.4573      2.00000
    199      -6.7278      2.00000
    200      -5.4458      2.00000
    201      -5.3298      2.00000
    202      -5.2340      2.00000
    203      -5.0928      2.00000
    204      -5.0757      2.00000
    205      -5.0006      2.00000
    206      -4.9780      2.00000
    207      -4.9561      2.00000
    208      -4.9308      2.00000
    209      -4.8818      2.00000
    210      -4.8009      2.00000
    211      -4.7919      2.00000
    212      -4.7480      2.00000
    213      -4.7015      2.00000
    214      -4.6775      2.00000
    215      -4.6620      2.00000
    216      -4.6027      2.00000
    217      -4.5356      2.00000
    218      -3.7839      2.00000
    219      -3.4437      2.00000
    220      -3.3943      2.00000
    221      -3.2711      2.00000
    222      -3.1981      2.00000
    223      -3.1441      2.00000
    224      -3.1128      2.00000
    225      -3.1019      2.00000
    226      -3.0848      2.00000
    227      -3.0520      2.00000
    228      -3.0159      2.00000
    229      -2.9827      2.00000
    230      -2.9652      2.00000
    231      -2.9565      2.00000
    232      -2.9391      2.00000
    233      -2.9328      2.00000
    234      -2.9063      2.00000
    235      -2.8616      2.00000
    236      -2.8217      2.00000
    237      -2.7905      2.00000
    238      -2.7801      2.00000
    239      -2.7735      2.00000
    240      -2.7591      2.00000
    241      -2.7341      2.00000
    242      -2.7262      2.00000
    243      -2.7222      2.00000
    244      -2.7018      2.00000
    245      -2.6869      2.00000
    246      -2.6721      2.00000
    247      -2.6578      2.00000
    248      -2.6326      2.00000
    249      -2.6257      2.00000
    250      -2.5914      2.00000
    251      -2.5879      2.00000
    252      -2.5768      2.00000
    253      -2.5667      2.00000
    254      -2.5380      2.00000
    255      -2.5135      2.00000
    256      -2.4920      2.00000
    257      -2.4808      2.00000
    258      -2.4452      2.00000
    259      -2.4408      2.00000
    260      -2.4020      2.00000
    261      -2.3831      2.00000
    262      -2.3714      2.00000
    263      -2.3415      2.00000
    264      -2.3361      2.00000
    265      -2.2848      2.00000
    266      -2.2695      2.00000
    267      -2.2490      2.00000
    268      -2.2184      2.00000
    269      -2.1985      2.00000
    270      -2.1964      2.00000
    271      -2.1745      2.00000
    272      -2.1451      2.00000
    273      -2.1187      2.00000
    274      -2.0850      2.00000
    275      -2.0379      2.00000
    276      -1.9570      2.00000
    277      -1.6602      2.00000
    278      -1.6426      2.00000
    279      -1.2073      2.00000
    280      -1.1272      2.00000
    281      -1.0871      2.00000
    282      -1.0715      2.00000
    283      -0.9887      2.00000
    284      -0.9852      2.00000
    285      -0.9573      2.00000
    286      -0.8612      2.00000
    287      -0.8472      2.00000
    288      -0.8344      2.00000
    289      -0.7962      2.00000
    290      -0.7800      2.00000
    291      -0.7596      2.00000
    292      -0.7384      2.00000
    293      -0.7262      2.00000
    294      -0.7101      2.00000
    295      -0.6926      2.00000
    296      -0.6766      2.00000
    297      -0.6603      2.00000
    298      -0.6436      2.00000
    299      -0.6145      2.00000
    300      -0.6095      2.00000
    301      -0.5949      2.00000
    302      -0.5616      2.00000
    303      -0.5516      2.00000
    304      -0.5429      2.00000
    305      -0.5169      2.00000
    306      -0.4914      2.00000
    307      -0.4676      2.00000
    308      -0.4633      2.00000
    309      -0.4419      2.00000
    310      -0.4254      2.00000
    311      -0.3964      2.00000
    312      -0.3730      2.00000
    313      -0.3650      2.00000
    314      -0.3617      2.00000
    315      -0.3469      2.00000
    316      -0.3331      2.00000
    317      -0.3042      2.00000
    318      -0.3000      2.00000
    319      -0.2907      2.00000
    320      -0.2837      2.00000
    321      -0.2595      2.00000
    322      -0.2361      2.00000
    323      -0.2270      2.00000
    324      -0.2232      2.00000
    325      -0.2168      2.00000
    326      -0.1986      2.00000
    327      -0.1771      2.00000
    328      -0.1587      2.00000
    329      -0.1502      2.00000
    330      -0.1324      2.00000
    331      -0.1181      2.00000
    332      -0.1134      2.00000
    333      -0.0756      2.00000
    334      -0.0661      2.00000
    335      -0.0485      2.00000
    336      -0.0114      2.00000
    337       0.0095      2.00000
    338       0.0143      2.00000
    339       0.0380      2.00000
    340       0.0443      2.00000
    341       0.0648      2.00000
    342       0.0856      2.00000
    343       0.0932      2.00000
    344       0.1183      2.00000
    345       0.1536      2.00000
    346       0.1726      2.00000
    347       0.2015      2.00000
    348       0.2184      2.00000
    349       0.2345      2.00000
    350       0.2384      2.00000
    351       0.2586      2.00000
    352       0.2804      2.00000
    353       0.3052      2.00000
    354       0.3342      2.00000
    355       0.3463      2.00000
    356       0.3773      2.00000
    357       0.4136      2.00000
    358       0.4247      2.00000
    359       0.4617      2.00000
    360       0.4748      2.00000
    361       0.4886      2.00000
    362       0.5311      2.00000
    363       0.5498      2.00000
    364       0.5623      2.00000
    365       0.6501      2.00000
    366       0.6803      2.00000
    367       0.6977      2.00000
    368       0.7138      2.00000
    369       0.7201      2.00000
    370       0.7843      2.00000
    371       0.8453      2.00000
    372       0.8745      2.00000
    373       0.9235      2.00000
    374       0.9505      2.00000
    375       0.9845      2.00000
    376       1.0171      2.00000
    377       1.0566      2.00000
    378       1.0769      2.00000
    379       1.0993      2.00000
    380       1.1029      2.00000
    381       1.1161      2.00000
    382       1.1289      2.00000
    383       1.1537      2.00000
    384       1.1634      2.00000
    385       1.2030      2.00000
    386       1.2169      2.00000
    387       1.2273      2.00000
    388       1.2480      2.00000
    389       1.2569      2.00000
    390       1.2575      2.00000
    391       1.2794      2.00000
    392       1.2874      2.00000
    393       1.2963      2.00000
    394       1.3180      2.00000
    395       1.3356      2.00000
    396       1.3512      2.00000
    397       1.3681      2.00000
    398       1.3881      2.00000
    399       1.3999      2.00000
    400       1.4153      2.00000
    401       1.4206      2.00000
    402       1.4405      2.00000
    403       1.4498      2.00000
    404       1.4698      2.00000
    405       1.4772      2.00000
    406       1.4850      2.00000
    407       1.4902      2.00000
    408       1.5111      2.00000
    409       1.5142      2.00000
    410       1.5424      2.00000
    411       1.5538      2.00000
    412       1.5704      2.00000
    413       1.5996      2.00000
    414       1.6019      2.00000
    415       1.6163      2.00000
    416       1.6270      2.00000
    417       1.6401      2.00000
    418       1.6530      2.00000
    419       1.6930      2.00000
    420       1.7037      2.00000
    421       1.7170      2.00000
    422       1.7418      2.00000
    423       1.7666      2.00000
    424       1.7812      2.00000
    425       1.7949      2.00000
    426       1.8147      2.00000
    427       1.8350      2.00000
    428       1.8792      2.00000
    429       1.9330      2.00000
    430       1.9633      2.00000
    431       1.9930      2.00000
    432       2.0446      2.00000
    433       7.2515      0.00000
    434       7.9346      0.00000
    435       7.9921      0.00000
    436       8.0768      0.00000
    437       8.0898      0.00000
    438       8.1700      0.00000
    439       8.2352      0.00000
    440       8.3370      0.00000
    441       8.3745      0.00000
    442       8.4496      0.00000
    443       8.4677      0.00000
    444       8.5180      0.00000
    445       8.5599      0.00000
    446       8.5744      0.00000
    447       8.5926      0.00000
    448       8.6067      0.00000
    449       8.6469      0.00000
    450       8.6867      0.00000
    451       8.7023      0.00000
    452       8.7322      0.00000
    453       8.7671      0.00000
    454       8.7978      0.00000
    455       8.8171      0.00000
    456       8.8321      0.00000
    457       8.8611      0.00000
    458       8.8788      0.00000
    459       8.9035      0.00000
    460       8.9151      0.00000
    461       8.9343      0.00000
    462       8.9779      0.00000
    463       8.9974      0.00000
    464       9.0126      0.00000
    465       9.0209      0.00000
    466       9.0366      0.00000
    467       9.0747      0.00000
    468       9.0943      0.00000
    469       9.1036      0.00000
    470       9.1253      0.00000
    471       9.1497      0.00000
    472       9.1625      0.00000
    473       9.1834      0.00000
    474       9.1925      0.00000
    475       9.2050      0.00000
    476       9.2174      0.00000
    477       9.2252      0.00000
    478       9.2577      0.00000
    479       9.2614      0.00000
    480       9.2701      0.00000
    481       9.2945      0.00000
    482       9.3118      0.00000
    483       9.3191      0.00000
    484       9.3348      0.00000
    485       9.3654      0.00000
    486       9.3733      0.00000
    487       9.3902      0.00000
    488       9.4031      0.00000
    489       9.4090      0.00000
    490       9.4121      0.00000
    491       9.4203      0.00000
    492       9.4395      0.00000
    493       9.4636      0.00000
    494       9.4685      0.00000
    495       9.4952      0.00000
    496       9.5175      0.00000
    497       9.5249      0.00000
    498       9.5400      0.00000
    499       9.5538      0.00000
    500       9.5635      0.00000
    501       9.5736      0.00000
    502       9.5980      0.00000
    503       9.6045      0.00000
    504       9.6133      0.00000
    505       9.6184      0.00000
    506       9.6458      0.00000
    507       9.6570      0.00000
    508       9.6680      0.00000
    509       9.6767      0.00000
    510       9.6907      0.00000
    511       9.6932      0.00000
    512       9.7059      0.00000
    513       9.7140      0.00000
    514       9.7281      0.00000
    515       9.7686      0.00000
    516       9.7824      0.00000
    517       9.8098      0.00000
    518       9.8118      0.00000
    519       9.8261      0.00000
    520       9.8411      0.00000
    521       9.8488      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3669      2.00000
      2     -36.2579      2.00000
      3     -36.2373      2.00000
      4     -36.1755      2.00000
      5     -36.1581      2.00000
      6     -36.1406      2.00000
      7     -36.1202      2.00000
      8     -35.9754      2.00000
      9     -35.9390      2.00000
     10     -35.9067      2.00000
     11     -35.8520      2.00000
     12     -35.8153      2.00000
     13     -35.7929      2.00000
     14     -35.7854      2.00000
     15     -35.7609      2.00000
     16     -35.7241      2.00000
     17     -35.7196      2.00000
     18     -35.7037      2.00000
     19     -35.6990      2.00000
     20     -35.6917      2.00000
     21     -35.6430      2.00000
     22     -35.5466      2.00000
     23     -35.5444      2.00000
     24     -35.5404      2.00000
     25     -35.5212      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4392      2.00000
     29     -35.4356      2.00000
     30     -35.4321      2.00000
     31     -19.0846      2.00000
     32     -18.6698      2.00000
     33     -18.5672      2.00000
     34     -18.4359      2.00000
     35     -18.3742      2.00000
     36     -18.3394      2.00000
     37     -18.3298      2.00000
     38     -18.2583      2.00000
     39     -18.2325      2.00000
     40     -18.1969      2.00000
     41     -18.1240      2.00000
     42     -18.0982      2.00000
     43     -18.0469      2.00000
     44     -18.0289      2.00000
     45     -18.0116      2.00000
     46     -17.9933      2.00000
     47     -17.9797      2.00000
     48     -17.9181      2.00000
     49     -17.8499      2.00000
     50     -17.6302      2.00000
     51     -17.6245      2.00000
     52     -17.5654      2.00000
     53     -17.5025      2.00000
     54     -17.4722      2.00000
     55     -17.4497      2.00000
     56     -17.4406      2.00000
     57     -17.4088      2.00000
     58     -17.3930      2.00000
     59     -17.3553      2.00000
     60     -17.3366      2.00000
     61     -17.3211      2.00000
     62     -17.3069      2.00000
     63     -17.2659      2.00000
     64     -17.2482      2.00000
     65     -17.2428      2.00000
     66     -17.2245      2.00000
     67     -17.2123      2.00000
     68     -17.1992      2.00000
     69     -17.1910      2.00000
     70     -17.1778      2.00000
     71     -17.1709      2.00000
     72     -17.1342      2.00000
     73     -17.1185      2.00000
     74     -17.0995      2.00000
     75     -17.0877      2.00000
     76     -17.0728      2.00000
     77     -17.0662      2.00000
     78     -17.0523      2.00000
     79     -17.0484      2.00000
     80     -17.0414      2.00000
     81     -17.0316      2.00000
     82     -17.0169      2.00000
     83     -17.0060      2.00000
     84     -16.9984      2.00000
     85     -16.9866      2.00000
     86     -16.9772      2.00000
     87     -16.9711      2.00000
     88     -16.9654      2.00000
     89     -16.9509      2.00000
     90     -16.9415      2.00000
     91     -16.9350      2.00000
     92     -16.9232      2.00000
     93     -16.8941      2.00000
     94     -16.8846      2.00000
     95     -16.8762      2.00000
     96     -16.8725      2.00000
     97     -16.8605      2.00000
     98     -16.8513      2.00000
     99     -16.8427      2.00000
    100     -16.8313      2.00000
    101     -16.8226      2.00000
    102     -16.8155      2.00000
    103     -16.7989      2.00000
    104     -16.7970      2.00000
    105     -16.7842      2.00000
    106     -16.7834      2.00000
    107     -16.7721      2.00000
    108     -16.7595      2.00000
    109     -16.7573      2.00000
    110     -16.7454      2.00000
    111     -16.7410      2.00000
    112     -16.7295      2.00000
    113     -16.7101      2.00000
    114     -16.7011      2.00000
    115     -16.6976      2.00000
    116     -16.6946      2.00000
    117     -16.6815      2.00000
    118     -16.6634      2.00000
    119     -16.6557      2.00000
    120     -16.6360      2.00000
    121     -16.6256      2.00000
    122     -16.6188      2.00000
    123     -16.6002      2.00000
    124     -16.5911      2.00000
    125     -16.5810      2.00000
    126     -16.5743      2.00000
    127     -16.5700      2.00000
    128     -16.5559      2.00000
    129     -16.5493      2.00000
    130     -16.5430      2.00000
    131     -16.5307      2.00000
    132     -16.4929      2.00000
    133     -16.4710      2.00000
    134     -16.4436      2.00000
    135     -16.4338      2.00000
    136     -16.4042      2.00000
    137     -16.3962      2.00000
    138     -16.3698      2.00000
    139     -16.3397      2.00000
    140     -15.7623      2.00000
    141     -15.7117      2.00000
    142     -15.6830      2.00000
    143     -15.6464      2.00000
    144     -15.5678      2.00000
    145     -15.5145      2.00000
    146     -15.5103      2.00000
    147     -15.4763      2.00000
    148     -15.4236      2.00000
    149     -15.4107      2.00000
    150     -15.3909      2.00000
    151     -15.3848      2.00000
    152     -15.3706      2.00000
    153     -15.3494      2.00000
    154     -15.3286      2.00000
    155     -15.3187      2.00000
    156     -15.2909      2.00000
    157     -15.2737      2.00000
    158     -15.2443      2.00000
    159     -15.2306      2.00000
    160     -15.2197      2.00000
    161     -15.1977      2.00000
    162     -15.1942      2.00000
    163     -15.1814      2.00000
    164     -15.1790      2.00000
    165     -15.1744      2.00000
    166     -15.1641      2.00000
    167     -15.1546      2.00000
    168     -15.1368      2.00000
    169     -15.1114      2.00000
    170     -15.0989      2.00000
    171     -15.0828      2.00000
    172     -15.0683      2.00000
    173     -15.0514      2.00000
    174     -15.0429      2.00000
    175     -15.0276      2.00000
    176     -15.0058      2.00000
    177     -14.9979      2.00000
    178     -14.9885      2.00000
    179     -14.9739      2.00000
    180     -14.9563      2.00000
    181     -14.9344      2.00000
    182     -14.9230      2.00000
    183     -14.9098      2.00000
    184     -14.8969      2.00000
    185     -14.8907      2.00000
    186     -14.8659      2.00000
    187     -14.8546      2.00000
    188     -14.8410      2.00000
    189     -14.8299      2.00000
    190     -14.7906      2.00000
    191     -14.7878      2.00000
    192     -14.7675      2.00000
    193     -14.7601      2.00000
    194     -14.7300      2.00000
    195     -14.7148      2.00000
    196     -14.5584      2.00000
    197     -14.5274      2.00000
    198     -14.4573      2.00000
    199      -6.7273      2.00000
    200      -5.4241      2.00000
    201      -5.3131      2.00000
    202      -5.2842      2.00000
    203      -5.0994      2.00000
    204      -5.0681      2.00000
    205      -5.0015      2.00000
    206      -4.9606      2.00000
    207      -4.9549      2.00000
    208      -4.9353      2.00000
    209      -4.8827      2.00000
    210      -4.8007      2.00000
    211      -4.7910      2.00000
    212      -4.7477      2.00000
    213      -4.6989      2.00000
    214      -4.6750      2.00000
    215      -4.6650      2.00000
    216      -4.6052      2.00000
    217      -4.5361      2.00000
    218      -3.7088      2.00000
    219      -3.5058      2.00000
    220      -3.3895      2.00000
    221      -3.2728      2.00000
    222      -3.2433      2.00000
    223      -3.1544      2.00000
    224      -3.1344      2.00000
    225      -3.0913      2.00000
    226      -3.0740      2.00000
    227      -3.0422      2.00000
    228      -3.0125      2.00000
    229      -2.9876      2.00000
    230      -2.9785      2.00000
    231      -2.9673      2.00000
    232      -2.9586      2.00000
    233      -2.9129      2.00000
    234      -2.8937      2.00000
    235      -2.8741      2.00000
    236      -2.8150      2.00000
    237      -2.7996      2.00000
    238      -2.7891      2.00000
    239      -2.7597      2.00000
    240      -2.7371      2.00000
    241      -2.7304      2.00000
    242      -2.7226      2.00000
    243      -2.7154      2.00000
    244      -2.7020      2.00000
    245      -2.6960      2.00000
    246      -2.6832      2.00000
    247      -2.6587      2.00000
    248      -2.6476      2.00000
    249      -2.6193      2.00000
    250      -2.5984      2.00000
    251      -2.5918      2.00000
    252      -2.5606      2.00000
    253      -2.5518      2.00000
    254      -2.5435      2.00000
    255      -2.5140      2.00000
    256      -2.4969      2.00000
    257      -2.4757      2.00000
    258      -2.4452      2.00000
    259      -2.4392      2.00000
    260      -2.3933      2.00000
    261      -2.3877      2.00000
    262      -2.3751      2.00000
    263      -2.3387      2.00000
    264      -2.3317      2.00000
    265      -2.2969      2.00000
    266      -2.2733      2.00000
    267      -2.2334      2.00000
    268      -2.2127      2.00000
    269      -2.2053      2.00000
    270      -2.1789      2.00000
    271      -2.1726      2.00000
    272      -2.1402      2.00000
    273      -2.1210      2.00000
    274      -2.0871      2.00000
    275      -2.0372      2.00000
    276      -1.9573      2.00000
    277      -1.6423      2.00000
    278      -1.6322      2.00000
    279      -1.2043      2.00000
    280      -1.1541      2.00000
    281      -1.0941      2.00000
    282      -1.0766      2.00000
    283      -0.9984      2.00000
    284      -0.9659      2.00000
    285      -0.9389      2.00000
    286      -0.8942      2.00000
    287      -0.8533      2.00000
    288      -0.8311      2.00000
    289      -0.7960      2.00000
    290      -0.7827      2.00000
    291      -0.7531      2.00000
    292      -0.7285      2.00000
    293      -0.7277      2.00000
    294      -0.7197      2.00000
    295      -0.6858      2.00000
    296      -0.6675      2.00000
    297      -0.6540      2.00000
    298      -0.6461      2.00000
    299      -0.6299      2.00000
    300      -0.6164      2.00000
    301      -0.5905      2.00000
    302      -0.5639      2.00000
    303      -0.5444      2.00000
    304      -0.5370      2.00000
    305      -0.5340      2.00000
    306      -0.4930      2.00000
    307      -0.4777      2.00000
    308      -0.4578      2.00000
    309      -0.4482      2.00000
    310      -0.4244      2.00000
    311      -0.3917      2.00000
    312      -0.3891      2.00000
    313      -0.3758      2.00000
    314      -0.3589      2.00000
    315      -0.3391      2.00000
    316      -0.3212      2.00000
    317      -0.3094      2.00000
    318      -0.2964      2.00000
    319      -0.2863      2.00000
    320      -0.2702      2.00000
    321      -0.2639      2.00000
    322      -0.2413      2.00000
    323      -0.2324      2.00000
    324      -0.2253      2.00000
    325      -0.2083      2.00000
    326      -0.2037      2.00000
    327      -0.1731      2.00000
    328      -0.1566      2.00000
    329      -0.1469      2.00000
    330      -0.1354      2.00000
    331      -0.1142      2.00000
    332      -0.1022      2.00000
    333      -0.0763      2.00000
    334      -0.0648      2.00000
    335      -0.0331      2.00000
    336      -0.0109      2.00000
    337      -0.0033      2.00000
    338       0.0136      2.00000
    339       0.0329      2.00000
    340       0.0482      2.00000
    341       0.0664      2.00000
    342       0.0734      2.00000
    343       0.0821      2.00000
    344       0.1380      2.00000
    345       0.1602      2.00000
    346       0.1658      2.00000
    347       0.1964      2.00000
    348       0.2136      2.00000
    349       0.2284      2.00000
    350       0.2500      2.00000
    351       0.2554      2.00000
    352       0.2806      2.00000
    353       0.3086      2.00000
    354       0.3346      2.00000
    355       0.3402      2.00000
    356       0.3865      2.00000
    357       0.4058      2.00000
    358       0.4291      2.00000
    359       0.4511      2.00000
    360       0.4814      2.00000
    361       0.4889      2.00000
    362       0.5180      2.00000
    363       0.5510      2.00000
    364       0.5633      2.00000
    365       0.6461      2.00000
    366       0.6810      2.00000
    367       0.6958      2.00000
    368       0.7173      2.00000
    369       0.7251      2.00000
    370       0.7845      2.00000
    371       0.8679      2.00000
    372       0.9008      2.00000
    373       0.9315      2.00000
    374       0.9488      2.00000
    375       0.9918      2.00000
    376       1.0138      2.00000
    377       1.0492      2.00000
    378       1.0684      2.00000
    379       1.0860      2.00000
    380       1.1006      2.00000
    381       1.1117      2.00000
    382       1.1326      2.00000
    383       1.1640      2.00000
    384       1.1692      2.00000
    385       1.1856      2.00000
    386       1.2080      2.00000
    387       1.2351      2.00000
    388       1.2436      2.00000
    389       1.2527      2.00000
    390       1.2568      2.00000
    391       1.2734      2.00000
    392       1.2911      2.00000
    393       1.3065      2.00000
    394       1.3320      2.00000
    395       1.3431      2.00000
    396       1.3466      2.00000
    397       1.3694      2.00000
    398       1.3826      2.00000
    399       1.4048      2.00000
    400       1.4172      2.00000
    401       1.4235      2.00000
    402       1.4378      2.00000
    403       1.4439      2.00000
    404       1.4582      2.00000
    405       1.4674      2.00000
    406       1.4847      2.00000
    407       1.4945      2.00000
    408       1.5020      2.00000
    409       1.5180      2.00000
    410       1.5272      2.00000
    411       1.5559      2.00000
    412       1.5785      2.00000
    413       1.5895      2.00000
    414       1.6125      2.00000
    415       1.6167      2.00000
    416       1.6217      2.00000
    417       1.6394      2.00000
    418       1.6690      2.00000
    419       1.6880      2.00000
    420       1.7085      2.00000
    421       1.7227      2.00000
    422       1.7432      2.00000
    423       1.7579      2.00000
    424       1.7855      2.00000
    425       1.8028      2.00000
    426       1.8146      2.00000
    427       1.8337      2.00000
    428       1.8792      2.00000
    429       1.9312      2.00000
    430       1.9645      2.00000
    431       1.9935      2.00000
    432       2.0431      2.00000
    433       7.2630      0.00000
    434       7.8733      0.00000
    435       8.0086      0.00000
    436       8.0840      0.00000
    437       8.1171      0.00000
    438       8.1269      0.00000
    439       8.2786      0.00000
    440       8.3361      0.00000
    441       8.3742      0.00000
    442       8.4524      0.00000
    443       8.4628      0.00000
    444       8.5070      0.00000
    445       8.5130      0.00000
    446       8.5705      0.00000
    447       8.6204      0.00000
    448       8.6301      0.00000
    449       8.6633      0.00000
    450       8.6908      0.00000
    451       8.7425      0.00000
    452       8.7474      0.00000
    453       8.7588      0.00000
    454       8.7908      0.00000
    455       8.8190      0.00000
    456       8.8394      0.00000
    457       8.8773      0.00000
    458       8.8889      0.00000
    459       8.9108      0.00000
    460       8.9277      0.00000
    461       8.9352      0.00000
    462       8.9602      0.00000
    463       8.9685      0.00000
    464       9.0167      0.00000
    465       9.0232      0.00000
    466       9.0343      0.00000
    467       9.0601      0.00000
    468       9.0894      0.00000
    469       9.0981      0.00000
    470       9.1236      0.00000
    471       9.1396      0.00000
    472       9.1485      0.00000
    473       9.1620      0.00000
    474       9.1780      0.00000
    475       9.1943      0.00000
    476       9.2101      0.00000
    477       9.2256      0.00000
    478       9.2356      0.00000
    479       9.2656      0.00000
    480       9.2770      0.00000
    481       9.2992      0.00000
    482       9.3138      0.00000
    483       9.3264      0.00000
    484       9.3379      0.00000
    485       9.3525      0.00000
    486       9.3621      0.00000
    487       9.3724      0.00000
    488       9.3799      0.00000
    489       9.4025      0.00000
    490       9.4216      0.00000
    491       9.4367      0.00000
    492       9.4421      0.00000
    493       9.4604      0.00000
    494       9.4875      0.00000
    495       9.5076      0.00000
    496       9.5209      0.00000
    497       9.5301      0.00000
    498       9.5411      0.00000
    499       9.5472      0.00000
    500       9.5581      0.00000
    501       9.5768      0.00000
    502       9.5912      0.00000
    503       9.5994      0.00000
    504       9.6085      0.00000
    505       9.6241      0.00000
    506       9.6369      0.00000
    507       9.6509      0.00000
    508       9.6579      0.00000
    509       9.6773      0.00000
    510       9.6882      0.00000
    511       9.6946      0.00000
    512       9.7179      0.00000
    513       9.7256      0.00000
    514       9.7455      0.00000
    515       9.7518      0.00000
    516       9.7592      0.00000
    517       9.8099      0.00000
    518       9.8223      0.00000
    519       9.8359      0.00000
    520       9.8470      0.00000
    521       9.8608      0.00000
    522       9.8733      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3669      2.00000
      2     -36.2578      2.00000
      3     -36.2373      2.00000
      4     -36.1755      2.00000
      5     -36.1581      2.00000
      6     -36.1406      2.00000
      7     -36.1202      2.00000
      8     -35.9754      2.00000
      9     -35.9390      2.00000
     10     -35.9067      2.00000
     11     -35.8520      2.00000
     12     -35.8153      2.00000
     13     -35.7929      2.00000
     14     -35.7854      2.00000
     15     -35.7609      2.00000
     16     -35.7241      2.00000
     17     -35.7196      2.00000
     18     -35.7037      2.00000
     19     -35.6990      2.00000
     20     -35.6917      2.00000
     21     -35.6430      2.00000
     22     -35.5466      2.00000
     23     -35.5444      2.00000
     24     -35.5404      2.00000
     25     -35.5212      2.00000
     26     -35.4997      2.00000
     27     -35.4969      2.00000
     28     -35.4392      2.00000
     29     -35.4356      2.00000
     30     -35.4321      2.00000
     31     -19.0801      2.00000
     32     -18.6623      2.00000
     33     -18.5784      2.00000
     34     -18.4395      2.00000
     35     -18.3864      2.00000
     36     -18.3466      2.00000
     37     -18.2955      2.00000
     38     -18.2809      2.00000
     39     -18.2198      2.00000
     40     -18.2093      2.00000
     41     -18.1260      2.00000
     42     -18.0964      2.00000
     43     -18.0368      2.00000
     44     -18.0329      2.00000
     45     -18.0170      2.00000
     46     -18.0018      2.00000
     47     -17.9798      2.00000
     48     -17.9125      2.00000
     49     -17.8502      2.00000
     50     -17.6605      2.00000
     51     -17.5848      2.00000
     52     -17.5266      2.00000
     53     -17.5013      2.00000
     54     -17.4902      2.00000
     55     -17.4629      2.00000
     56     -17.4427      2.00000
     57     -17.3986      2.00000
     58     -17.3794      2.00000
     59     -17.3528      2.00000
     60     -17.3364      2.00000
     61     -17.3281      2.00000
     62     -17.3106      2.00000
     63     -17.2918      2.00000
     64     -17.2489      2.00000
     65     -17.2271      2.00000
     66     -17.2162      2.00000
     67     -17.2040      2.00000
     68     -17.2004      2.00000
     69     -17.1851      2.00000
     70     -17.1767      2.00000
     71     -17.1675      2.00000
     72     -17.1511      2.00000
     73     -17.1312      2.00000
     74     -17.1096      2.00000
     75     -17.1037      2.00000
     76     -17.0858      2.00000
     77     -17.0671      2.00000
     78     -17.0510      2.00000
     79     -17.0434      2.00000
     80     -17.0352      2.00000
     81     -17.0245      2.00000
     82     -17.0154      2.00000
     83     -17.0034      2.00000
     84     -16.9868      2.00000
     85     -16.9831      2.00000
     86     -16.9718      2.00000
     87     -16.9656      2.00000
     88     -16.9637      2.00000
     89     -16.9476      2.00000
     90     -16.9420      2.00000
     91     -16.9308      2.00000
     92     -16.9207      2.00000
     93     -16.9087      2.00000
     94     -16.8990      2.00000
     95     -16.8867      2.00000
     96     -16.8716      2.00000
     97     -16.8642      2.00000
     98     -16.8500      2.00000
     99     -16.8409      2.00000
    100     -16.8308      2.00000
    101     -16.8240      2.00000
    102     -16.8148      2.00000
    103     -16.8000      2.00000
    104     -16.7925      2.00000
    105     -16.7835      2.00000
    106     -16.7755      2.00000
    107     -16.7710      2.00000
    108     -16.7658      2.00000
    109     -16.7474      2.00000
    110     -16.7422      2.00000
    111     -16.7326      2.00000
    112     -16.7303      2.00000
    113     -16.7118      2.00000
    114     -16.7040      2.00000
    115     -16.7007      2.00000
    116     -16.6882      2.00000
    117     -16.6754      2.00000
    118     -16.6730      2.00000
    119     -16.6570      2.00000
    120     -16.6416      2.00000
    121     -16.6236      2.00000
    122     -16.6195      2.00000
    123     -16.6015      2.00000
    124     -16.5908      2.00000
    125     -16.5868      2.00000
    126     -16.5764      2.00000
    127     -16.5688      2.00000
    128     -16.5560      2.00000
    129     -16.5462      2.00000
    130     -16.5449      2.00000
    131     -16.5323      2.00000
    132     -16.4907      2.00000
    133     -16.4705      2.00000
    134     -16.4401      2.00000
    135     -16.4337      2.00000
    136     -16.4034      2.00000
    137     -16.3987      2.00000
    138     -16.3691      2.00000
    139     -16.3400      2.00000
    140     -15.7790      2.00000
    141     -15.7056      2.00000
    142     -15.6803      2.00000
    143     -15.6300      2.00000
    144     -15.5722      2.00000
    145     -15.5086      2.00000
    146     -15.5033      2.00000
    147     -15.4710      2.00000
    148     -15.4485      2.00000
    149     -15.4108      2.00000
    150     -15.3955      2.00000
    151     -15.3892      2.00000
    152     -15.3501      2.00000
    153     -15.3381      2.00000
    154     -15.3291      2.00000
    155     -15.3185      2.00000
    156     -15.2996      2.00000
    157     -15.2780      2.00000
    158     -15.2429      2.00000
    159     -15.2253      2.00000
    160     -15.2131      2.00000
    161     -15.2110      2.00000
    162     -15.1959      2.00000
    163     -15.1903      2.00000
    164     -15.1732      2.00000
    165     -15.1717      2.00000
    166     -15.1667      2.00000
    167     -15.1576      2.00000
    168     -15.1323      2.00000
    169     -15.1061      2.00000
    170     -15.0951      2.00000
    171     -15.0836      2.00000
    172     -15.0736      2.00000
    173     -15.0478      2.00000
    174     -15.0447      2.00000
    175     -15.0320      2.00000
    176     -15.0079      2.00000
    177     -14.9978      2.00000
    178     -14.9858      2.00000
    179     -14.9778      2.00000
    180     -14.9560      2.00000
    181     -14.9357      2.00000
    182     -14.9203      2.00000
    183     -14.9118      2.00000
    184     -14.8927      2.00000
    185     -14.8875      2.00000
    186     -14.8663      2.00000
    187     -14.8562      2.00000
    188     -14.8428      2.00000
    189     -14.8255      2.00000
    190     -14.7965      2.00000
    191     -14.7920      2.00000
    192     -14.7681      2.00000
    193     -14.7586      2.00000
    194     -14.7298      2.00000
    195     -14.7162      2.00000
    196     -14.5580      2.00000
    197     -14.5270      2.00000
    198     -14.4576      2.00000
    199      -6.7264      2.00000
    200      -5.4301      2.00000
    201      -5.3481      2.00000
    202      -5.2327      2.00000
    203      -5.0950      2.00000
    204      -5.0732      2.00000
    205      -4.9924      2.00000
    206      -4.9692      2.00000
    207      -4.9643      2.00000
    208      -4.9335      2.00000
    209      -4.8804      2.00000
    210      -4.7990      2.00000
    211      -4.7896      2.00000
    212      -4.7521      2.00000
    213      -4.7064      2.00000
    214      -4.6759      2.00000
    215      -4.6599      2.00000
    216      -4.6009      2.00000
    217      -4.5364      2.00000
    218      -3.6948      2.00000
    219      -3.4858      2.00000
    220      -3.3861      2.00000
    221      -3.2603      2.00000
    222      -3.2417      2.00000
    223      -3.1391      2.00000
    224      -3.1150      2.00000
    225      -3.0902      2.00000
    226      -3.0750      2.00000
    227      -3.0545      2.00000
    228      -3.0158      2.00000
    229      -2.9952      2.00000
    230      -2.9782      2.00000
    231      -2.9599      2.00000
    232      -2.9477      2.00000
    233      -2.9211      2.00000
    234      -2.8980      2.00000
    235      -2.8695      2.00000
    236      -2.8438      2.00000
    237      -2.8069      2.00000
    238      -2.7890      2.00000
    239      -2.7678      2.00000
    240      -2.7448      2.00000
    241      -2.7415      2.00000
    242      -2.7382      2.00000
    243      -2.7215      2.00000
    244      -2.7052      2.00000
    245      -2.6905      2.00000
    246      -2.6664      2.00000
    247      -2.6610      2.00000
    248      -2.6310      2.00000
    249      -2.6234      2.00000
    250      -2.5953      2.00000
    251      -2.5844      2.00000
    252      -2.5650      2.00000
    253      -2.5580      2.00000
    254      -2.5531      2.00000
    255      -2.5114      2.00000
    256      -2.4969      2.00000
    257      -2.4746      2.00000
    258      -2.4414      2.00000
    259      -2.4120      2.00000
    260      -2.4077      2.00000
    261      -2.3955      2.00000
    262      -2.3805      2.00000
    263      -2.3443      2.00000
    264      -2.3332      2.00000
    265      -2.3011      2.00000
    266      -2.2770      2.00000
    267      -2.2606      2.00000
    268      -2.2245      2.00000
    269      -2.2056      2.00000
    270      -2.1856      2.00000
    271      -2.1771      2.00000
    272      -2.1448      2.00000
    273      -2.1191      2.00000
    274      -2.0820      2.00000
    275      -2.0263      2.00000
    276      -1.9591      2.00000
    277      -1.6755      2.00000
    278      -1.6439      2.00000
    279      -1.2187      2.00000
    280      -1.1332      2.00000
    281      -1.0615      2.00000
    282      -1.0431      2.00000
    283      -1.0096      2.00000
    284      -0.9705      2.00000
    285      -0.9528      2.00000
    286      -0.8692      2.00000
    287      -0.8662      2.00000
    288      -0.8106      2.00000
    289      -0.8058      2.00000
    290      -0.7823      2.00000
    291      -0.7642      2.00000
    292      -0.7478      2.00000
    293      -0.7191      2.00000
    294      -0.7045      2.00000
    295      -0.6987      2.00000
    296      -0.6816      2.00000
    297      -0.6692      2.00000
    298      -0.6400      2.00000
    299      -0.6272      2.00000
    300      -0.6196      2.00000
    301      -0.6096      2.00000
    302      -0.5572      2.00000
    303      -0.5468      2.00000
    304      -0.5375      2.00000
    305      -0.5232      2.00000
    306      -0.4918      2.00000
    307      -0.4638      2.00000
    308      -0.4514      2.00000
    309      -0.4359      2.00000
    310      -0.4270      2.00000
    311      -0.3842      2.00000
    312      -0.3755      2.00000
    313      -0.3689      2.00000
    314      -0.3497      2.00000
    315      -0.3418      2.00000
    316      -0.3147      2.00000
    317      -0.3084      2.00000
    318      -0.2990      2.00000
    319      -0.2868      2.00000
    320      -0.2787      2.00000
    321      -0.2668      2.00000
    322      -0.2360      2.00000
    323      -0.2280      2.00000
    324      -0.2177      2.00000
    325      -0.2088      2.00000
    326      -0.2005      2.00000
    327      -0.1796      2.00000
    328      -0.1641      2.00000
    329      -0.1402      2.00000
    330      -0.1285      2.00000
    331      -0.1197      2.00000
    332      -0.1174      2.00000
    333      -0.0876      2.00000
    334      -0.0661      2.00000
    335      -0.0464      2.00000
    336      -0.0103      2.00000
    337       0.0056      2.00000
    338       0.0154      2.00000
    339       0.0431      2.00000
    340       0.0483      2.00000
    341       0.0706      2.00000
    342       0.0867      2.00000
    343       0.0958      2.00000
    344       0.1269      2.00000
    345       0.1541      2.00000
    346       0.1760      2.00000
    347       0.2003      2.00000
    348       0.2160      2.00000
    349       0.2215      2.00000
    350       0.2459      2.00000
    351       0.2547      2.00000
    352       0.2812      2.00000
    353       0.3057      2.00000
    354       0.3366      2.00000
    355       0.3496      2.00000
    356       0.3832      2.00000
    357       0.4095      2.00000
    358       0.4205      2.00000
    359       0.4505      2.00000
    360       0.4778      2.00000
    361       0.4950      2.00000
    362       0.5261      2.00000
    363       0.5501      2.00000
    364       0.5577      2.00000
    365       0.6476      2.00000
    366       0.6768      2.00000
    367       0.6860      2.00000
    368       0.7075      2.00000
    369       0.7228      2.00000
    370       0.8530      2.00000
    371       0.8686      2.00000
    372       0.8932      2.00000
    373       0.9311      2.00000
    374       0.9697      2.00000
    375       0.9798      2.00000
    376       1.0049      2.00000
    377       1.0389      2.00000
    378       1.0554      2.00000
    379       1.0684      2.00000
    380       1.0910      2.00000
    381       1.1062      2.00000
    382       1.1117      2.00000
    383       1.1648      2.00000
    384       1.1724      2.00000
    385       1.2045      2.00000
    386       1.2211      2.00000
    387       1.2255      2.00000
    388       1.2441      2.00000
    389       1.2484      2.00000
    390       1.2616      2.00000
    391       1.2733      2.00000
    392       1.2834      2.00000
    393       1.3044      2.00000
    394       1.3361      2.00000
    395       1.3384      2.00000
    396       1.3492      2.00000
    397       1.3717      2.00000
    398       1.3912      2.00000
    399       1.4031      2.00000
    400       1.4105      2.00000
    401       1.4183      2.00000
    402       1.4291      2.00000
    403       1.4362      2.00000
    404       1.4616      2.00000
    405       1.4749      2.00000
    406       1.4810      2.00000
    407       1.5056      2.00000
    408       1.5083      2.00000
    409       1.5242      2.00000
    410       1.5413      2.00000
    411       1.5565      2.00000
    412       1.5714      2.00000
    413       1.5993      2.00000
    414       1.6066      2.00000
    415       1.6152      2.00000
    416       1.6204      2.00000
    417       1.6484      2.00000
    418       1.6579      2.00000
    419       1.6917      2.00000
    420       1.7055      2.00000
    421       1.7159      2.00000
    422       1.7357      2.00000
    423       1.7645      2.00000
    424       1.7807      2.00000
    425       1.8013      2.00000
    426       1.8140      2.00000
    427       1.8373      2.00000
    428       1.8771      2.00000
    429       1.9335      2.00000
    430       1.9661      2.00000
    431       1.9923      2.00000
    432       2.0426      2.00000
    433       7.2008      0.00000
    434       7.9460      0.00000
    435       7.9745      0.00000
    436       8.0732      0.00000
    437       8.0928      0.00000
    438       8.1398      0.00000
    439       8.2825      0.00000
    440       8.3204      0.00000
    441       8.3904      0.00000
    442       8.4679      0.00000
    443       8.4898      0.00000
    444       8.5160      0.00000
    445       8.5567      0.00000
    446       8.5870      0.00000
    447       8.6016      0.00000
    448       8.6184      0.00000
    449       8.6582      0.00000
    450       8.6799      0.00000
    451       8.6946      0.00000
    452       8.7214      0.00000
    453       8.7470      0.00000
    454       8.8027      0.00000
    455       8.8211      0.00000
    456       8.8389      0.00000
    457       8.8586      0.00000
    458       8.8793      0.00000
    459       8.8971      0.00000
    460       8.9407      0.00000
    461       8.9642      0.00000
    462       8.9777      0.00000
    463       9.0024      0.00000
    464       9.0102      0.00000
    465       9.0207      0.00000
    466       9.0479      0.00000
    467       9.0528      0.00000
    468       9.0912      0.00000
    469       9.1008      0.00000
    470       9.1179      0.00000
    471       9.1397      0.00000
    472       9.1600      0.00000
    473       9.1858      0.00000
    474       9.1946      0.00000
    475       9.2153      0.00000
    476       9.2216      0.00000
    477       9.2292      0.00000
    478       9.2404      0.00000
    479       9.2476      0.00000
    480       9.2709      0.00000
    481       9.2795      0.00000
    482       9.2970      0.00000
    483       9.3266      0.00000
    484       9.3420      0.00000
    485       9.3567      0.00000
    486       9.3621      0.00000
    487       9.3654      0.00000
    488       9.3905      0.00000
    489       9.3972      0.00000
    490       9.4170      0.00000
    491       9.4174      0.00000
    492       9.4313      0.00000
    493       9.4707      0.00000
    494       9.4726      0.00000
    495       9.4997      0.00000
    496       9.5172      0.00000
    497       9.5352      0.00000
    498       9.5440      0.00000
    499       9.5644      0.00000
    500       9.5724      0.00000
    501       9.5780      0.00000
    502       9.5840      0.00000
    503       9.6028      0.00000
    504       9.6146      0.00000
    505       9.6275      0.00000
    506       9.6420      0.00000
    507       9.6592      0.00000
    508       9.6730      0.00000
    509       9.6935      0.00000
    510       9.7007      0.00000
    511       9.7050      0.00000
    512       9.7135      0.00000
    513       9.7257      0.00000
    514       9.7554      0.00000
    515       9.7578      0.00000
    516       9.7877      0.00000
    517       9.8017      0.00000
    518       9.8062      0.00000
    519       9.8287      0.00000
    520       9.8432      0.00000
    521       9.8627      0.00000
    522       9.8732      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16940.23869-16771.84593-15839.80214    30.08710   -11.91392   -54.28354
  Hartree  5566.05165  5646.83456  6093.21040    14.71402     3.46651   -24.31158
  E(xc)   -4053.86369 -4053.21362 -4048.92723     0.16611    -0.24419    -0.12790
  Local   -1904.58096 -2133.86736 -3451.72283   -37.70530    -2.33286    71.61318
  n-local -2183.63440 -2183.04656 -2199.86289     1.09919     1.01691    -0.50336
  augment  1164.24225  1163.01713  1165.12377    -0.62556     0.53707     0.53297
  Kinetic 15139.34149 15117.00897 15069.11612   -12.15049     8.53855     6.77968
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.77885   -51.20932   -48.96132    -4.41494    -0.93195    -0.30056
  in kB     -47.69953   -50.07621   -47.87795    -4.31725    -0.91133    -0.29391
  external pressure =      -48.55 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.366E+01 0.989E+02   -.113E+03 0.594E+01 -.126E+03   0.178E+02 -.960E+01 0.266E+02   -.254E-03 -.436E-03 -.104E-03
   0.982E+02 0.571E+00 0.103E+03   -.119E+03 0.696E+01 -.129E+03   0.204E+02 -.752E+01 0.264E+02   -.490E-04 -.196E-03 -.295E-04
   0.105E+03 0.619E+01 0.890E+02   -.123E+03 0.393E+01 -.115E+03   0.177E+02 -.101E+02 0.257E+02   0.618E-04 -.344E-03 0.482E-04
   -.886E+02 0.385E+01 -.958E+02   0.105E+03 -.152E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   -.557E-04 -.341E-03 -.265E-03
   -.110E+03 0.194E+01 -.105E+03   0.129E+03 -.112E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   -.325E-03 -.311E-03 0.245E-03
   -.891E+02 -.167E+01 -.102E+03   0.106E+03 -.886E+01 0.129E+03   -.168E+02 0.105E+02 -.275E+02   -.598E-04 -.486E-03 -.321E-03
   -.501E+02 0.788E+02 0.988E+02   0.510E+02 -.987E+02 -.125E+03   -.855E+00 0.199E+02 0.266E+02   0.475E-03 0.558E-04 -.115E-03
   -.571E+02 0.779E+02 0.103E+03   0.613E+02 -.987E+02 -.129E+03   -.419E+01 0.208E+02 0.269E+02   0.316E-03 -.229E-04 0.249E-05
   -.599E+02 0.896E+02 0.847E+02   0.602E+02 -.110E+03 -.110E+03   -.270E+00 0.203E+02 0.250E+02   0.154E-03 0.337E-03 -.130E-03
   0.410E+02 -.728E+02 -.943E+02   -.396E+02 0.924E+02 0.121E+03   -.143E+01 -.196E+02 -.264E+02   0.848E-04 0.174E-04 -.352E-03
   0.668E+02 -.860E+02 -.104E+03   -.693E+02 0.107E+03 0.132E+03   0.245E+01 -.207E+02 -.275E+02   0.499E-03 -.296E-03 0.970E-04
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.571E+00 -.197E+02 -.274E+02   0.356E-03 0.117E-03 -.388E-03
   -.419E+02 -.821E+02 0.998E+02   0.587E+02 0.921E+02 -.127E+03   -.168E+02 -.997E+01 0.269E+02   -.268E-03 0.317E-03 -.116E-03
   -.374E+02 -.828E+02 0.100E+03   0.544E+02 0.922E+02 -.128E+03   -.170E+02 -.941E+01 0.276E+02   -.154E-03 0.790E-05 -.637E-04
   -.440E+02 -.909E+02 0.102E+03   0.611E+02 0.100E+03 -.128E+03   -.171E+02 -.914E+01 0.260E+02   -.442E-03 -.280E-03 -.566E-04
   0.393E+02 0.700E+02 -.106E+03   -.562E+02 -.776E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.299E-03 0.762E-04 -.825E-04
   0.530E+02 0.721E+02 -.100E+03   -.707E+02 -.804E+02 0.128E+03   0.177E+02 0.833E+01 -.279E+02   0.105E-03 0.846E-03 0.821E-04
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.892E+01 -.278E+02   -.315E-03 0.388E-03 -.337E-03
   -.912E+02 -.489E+01 0.101E+03   0.109E+03 -.427E+01 -.128E+03   -.173E+02 0.915E+01 0.273E+02   -.205E-03 -.424E-03 -.299E-03
   -.983E+02 -.119E+01 0.101E+03   0.115E+03 -.859E+01 -.129E+03   -.164E+02 0.978E+01 0.287E+02   0.228E-04 -.209E-03 0.133E-02
   -.922E+02 -.106E+01 0.101E+03   0.109E+03 -.858E+01 -.128E+03   -.170E+02 0.964E+01 0.264E+02   -.226E-03 -.471E-03 -.932E-03
   0.853E+02 0.935E-01 -.103E+03   -.101E+03 0.105E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.179E-03 -.422E-03 -.249E-04
   0.865E+02 -.290E+01 -.882E+02   -.101E+03 0.140E+02 0.116E+03   0.146E+02 -.111E+02 -.274E+02   -.317E-03 -.516E-03 0.127E-02
   0.849E+02 0.513E+01 -.103E+03   -.101E+03 0.490E+01 0.131E+03   0.164E+02 -.100E+02 -.281E+02   -.177E-03 -.468E-03 -.816E-03
   0.520E+02 -.787E+02 0.100E+03   -.523E+02 0.987E+02 -.127E+03   0.226E+00 -.201E+02 0.272E+02   0.328E-03 0.206E-04 -.160E-03
   0.587E+02 -.781E+02 0.102E+03   -.584E+02 0.976E+02 -.130E+03   -.340E+00 -.195E+02 0.283E+02   0.308E-03 0.206E-03 0.130E-02
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.224E-01 -.196E+02 0.266E+02   0.435E-03 0.371E-04 -.915E-03
   -.443E+02 0.751E+02 -.102E+03   0.430E+02 -.944E+02 0.130E+03   0.136E+01 0.193E+02 -.272E+02   0.303E-03 -.235E-04 0.105E-04
   -.454E+02 0.803E+02 -.830E+02   0.420E+02 -.995E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   0.561E-03 -.185E-03 0.135E-02
   -.486E+02 0.757E+02 -.102E+03   0.479E+02 -.955E+02 0.130E+03   0.716E+00 0.198E+02 -.282E+02   0.396E-03 -.239E-04 -.628E-03
   0.418E+02 0.838E+02 0.101E+03   -.586E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.295E-03 0.126E-03 -.357E-03
   0.507E+02 0.681E+02 0.104E+03   -.669E+02 -.792E+02 -.129E+03   0.162E+02 0.111E+02 0.256E+02   -.683E-03 -.189E-02 0.150E-02
   0.456E+02 0.809E+02 0.977E+02   -.629E+02 -.910E+02 -.124E+03   0.172E+02 0.101E+02 0.260E+02   -.158E-03 0.323E-03 -.860E-03
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.850E+02 0.129E+03   -.176E+02 -.913E+01 -.269E+02   -.193E-03 0.371E-03 -.440E-04
   -.499E+02 -.725E+02 -.999E+02   0.678E+02 0.816E+02 0.125E+03   -.179E+02 -.904E+01 -.253E+02   -.230E-03 -.233E-03 0.985E-03
   -.414E+02 -.820E+02 -.100E+03   0.590E+02 0.923E+02 0.128E+03   -.176E+02 -.103E+02 -.278E+02   -.205E-03 0.599E-03 -.909E-03
   -.653E+02 -.238E+02 -.301E+01   0.910E+02 0.429E+02 0.335E+01   -.258E+02 -.191E+02 -.342E+00   0.702E-04 0.192E-03 -.516E-04
   -.749E+02 -.249E+02 -.555E+01   0.101E+03 0.442E+02 0.686E+01   -.259E+02 -.193E+02 -.131E+01   0.124E-03 -.586E-04 0.895E-03
   -.657E+02 -.247E+02 -.108E+01   0.917E+02 0.435E+02 0.150E+01   -.260E+02 -.188E+02 -.417E+00   -.342E-03 0.672E-04 -.632E-03
   0.624E+02 0.250E+02 0.277E+01   -.883E+02 -.438E+02 -.314E+01   0.259E+02 0.188E+02 0.374E+00   -.743E-04 0.119E-03 -.367E-03
   0.757E+02 0.220E+02 0.357E+01   -.997E+02 -.431E+02 -.407E+01   0.240E+02 0.211E+02 0.498E+00   0.339E-03 -.135E-03 0.105E-02
   0.640E+02 0.230E+02 0.611E+00   -.897E+02 -.422E+02 -.558E+00   0.257E+02 0.191E+02 -.534E-01   -.852E-04 0.145E-03 -.740E-03
   0.523E+02 -.411E+02 -.304E+01   -.818E+02 0.538E+02 0.317E+01   0.295E+02 -.127E+02 -.130E+00   -.214E-03 -.311E-04 -.787E-04
   0.535E+02 -.333E+02 -.362E+01   -.829E+02 0.469E+02 0.341E+01   0.294E+02 -.136E+02 0.214E+00   -.274E-03 -.110E-03 0.727E-03
   0.511E+02 -.475E+02 0.209E+01   -.804E+02 0.605E+02 -.159E+01   0.293E+02 -.130E+02 -.503E+00   0.666E-04 -.452E-03 -.766E-03
   -.520E+02 0.474E+02 0.211E+01   0.812E+02 -.601E+02 -.264E+01   -.291E+02 0.127E+02 0.533E+00   -.111E-03 -.131E-03 -.375E-03
   -.597E+02 0.158E+02 0.580E+01   0.905E+02 -.261E+02 -.625E+01   -.308E+02 0.103E+02 0.460E+00   -.386E-03 -.697E-03 0.121E-02
   -.524E+02 0.427E+02 0.709E+00   0.818E+02 -.555E+02 -.806E+00   -.295E+02 0.128E+02 0.102E+00   -.137E-03 -.892E-04 -.692E-03
   0.111E+02 0.663E+02 0.196E+01   -.734E+01 -.982E+02 -.222E+01   -.375E+01 0.318E+02 0.265E+00   0.285E-04 -.207E-03 -.566E-04
   0.360E+01 0.684E+02 0.640E+01   0.123E+01 -.100E+03 -.679E+01   -.482E+01 0.317E+02 0.383E+00   0.326E-03 -.848E-04 0.572E-03
   0.992E+01 0.702E+02 0.423E+01   -.624E+01 -.102E+03 -.437E+01   -.367E+01 0.319E+02 0.136E+00   0.171E-03 0.939E-04 -.687E-03
   -.862E+01 -.705E+02 -.825E+01   0.513E+01 0.103E+03 0.906E+01   0.349E+01 -.321E+02 -.813E+00   0.466E-04 -.115E-03 -.368E-03
   0.804E+01 -.611E+02 -.176E+01   -.148E+02 0.926E+02 0.184E+01   0.679E+01 -.315E+02 -.702E-01   0.289E-03 -.269E-05 0.109E-02
   -.106E+02 -.661E+02 -.340E+01   0.681E+01 0.980E+02 0.389E+01   0.378E+01 -.318E+02 -.479E+00   0.548E-04 -.373E-04 -.676E-03
   -.859E+02 0.129E+02 0.313E+01   0.114E+03 0.184E+01 -.408E+01   -.285E+02 -.148E+02 0.949E+00   0.784E-04 -.430E-03 0.891E-04
   -.823E+02 0.372E+01 0.245E+02   0.110E+03 0.119E+02 -.283E+02   -.279E+02 -.157E+02 0.376E+01   0.117E-03 -.406E-03 0.523E-03
   -.873E+02 0.155E+02 0.168E+01   0.116E+03 -.498E+00 -.221E+01   -.285E+02 -.150E+02 0.538E+00   0.131E-03 -.419E-03 -.595E-03
   0.852E+02 -.138E+02 -.233E+01   -.114E+03 -.978E+00 0.200E+01   0.286E+02 0.148E+02 0.341E+00   -.653E-05 -.430E-03 -.298E-03
   0.638E+02 0.893E+01 -.149E+02   -.899E+02 -.255E+02 0.167E+02   0.262E+02 0.166E+02 -.182E+01   0.227E-03 -.473E-03 0.992E-03
   0.852E+02 -.127E+02 0.170E+01   -.114E+03 -.213E+01 -.199E+01   0.284E+02 0.148E+02 0.296E+00   0.118E-03 -.497E-03 -.622E-03
   0.323E+02 -.805E+02 0.400E+01   -.593E+02 0.978E+02 -.505E+01   0.270E+02 -.172E+02 0.105E+01   0.241E-03 0.343E-03 0.916E-04
   0.348E+02 -.741E+02 0.948E+01   -.621E+02 0.910E+02 -.124E+02   0.273E+02 -.169E+02 0.295E+01   0.233E-03 0.297E-03 0.565E-03
   0.323E+02 -.857E+02 0.385E+01   -.595E+02 0.103E+03 -.459E+01   0.272E+02 -.175E+02 0.752E+00   0.917E-04 0.412E-03 -.507E-03
   -.339E+02 0.836E+02 -.153E+01   0.611E+02 -.101E+03 0.104E+01   -.272E+02 0.176E+02 0.501E+00   0.106E-03 0.321E-03 -.236E-03
   -.529E+02 0.546E+02 -.217E+01   0.808E+02 -.683E+02 0.323E+01   -.279E+02 0.137E+02 -.107E+01   0.258E-03 0.353E-03 0.866E-03
   -.317E+02 0.803E+02 -.864E+00   0.588E+02 -.976E+02 0.871E+00   -.270E+02 0.172E+02 -.378E-02   0.288E-03 0.361E-03 -.671E-03
   0.552E+02 0.675E+02 -.300E+01   -.566E+02 -.996E+02 0.281E+01   0.142E+01 0.321E+02 0.190E+00   -.397E-03 0.831E-04 0.822E-04
   0.681E+02 0.713E+02 -.632E+01   -.710E+02 -.104E+03 0.671E+01   0.286E+01 0.323E+02 -.377E+00   -.615E-03 -.336E-03 0.764E-03
   0.559E+02 0.646E+02 -.325E+01   -.574E+02 -.968E+02 0.404E+01   0.149E+01 0.321E+02 -.766E+00   -.471E-03 -.443E-04 -.498E-03
   -.522E+02 -.668E+02 0.100E+02   0.537E+02 0.987E+02 -.122E+02   -.141E+01 -.319E+02 0.213E+01   -.368E-03 0.120E-03 -.384E-03
   -.432E+02 -.638E+02 0.161E+02   0.431E+02 0.952E+02 -.187E+02   0.545E-01 -.314E+02 0.259E+01   -.525E-03 -.584E-03 0.672E-03
   -.546E+02 -.684E+02 0.580E+01   0.560E+02 0.101E+03 -.671E+01   -.139E+01 -.321E+02 0.907E+00   -.451E-03 0.277E-04 -.733E-03
   -.117E+00 0.235E+00 0.296E+02   0.252E+00 0.145E+00 -.625E+02   -.136E+00 -.381E+00 0.329E+02   0.252E-04 -.479E-04 0.282E-03
   -.131E+02 -.300E+02 0.166E+02   0.210E+02 0.479E+02 -.428E+02   -.794E+01 -.179E+02 0.262E+02   0.651E-03 0.127E-02 -.917E-03
   0.208E+01 0.332E+01 0.469E+02   -.215E+01 -.312E+01 -.798E+02   0.680E-01 -.197E+00 0.329E+02   0.773E-04 0.135E-04 0.127E-03
   0.789E-01 -.968E+00 0.275E+02   0.451E+00 0.226E+01 -.602E+02   -.535E+00 -.129E+01 0.327E+02   -.763E-05 -.103E-03 -.137E-03
   0.327E+02 0.706E+02 -.647E+01   -.461E+02 -.108E+03 -.424E+01   0.135E+02 0.373E+02 0.107E+02   0.117E-02 0.264E-02 -.396E-02
   0.189E+00 0.336E+00 0.329E+02   -.224E+00 -.137E+00 -.658E+02   0.344E-01 -.199E+00 0.329E+02   0.528E-04 0.141E-04 -.345E-03
   0.106E+03 0.451E+02 0.912E+00   -.104E+03 -.459E+02 -.861E+00   -.191E+01 0.825E+00 -.481E-01   -.452E-03 0.266E-03 -.307E-03
   0.979E+02 0.331E+02 -.634E+01   -.959E+02 -.338E+02 0.587E+01   -.203E+01 0.657E+00 0.454E+00   -.651E-03 -.207E-03 0.174E-02
   0.111E+03 0.474E+02 0.159E+02   -.110E+03 -.482E+02 -.151E+02   -.183E+01 0.796E+00 -.758E+00   -.379E-03 0.652E-03 -.115E-02
   -.107E+03 -.474E+02 -.283E+01   0.105E+03 0.482E+02 0.242E+01   0.197E+01 -.777E+00 0.414E+00   -.238E-03 0.396E-03 -.537E-03
   -.108E+03 -.608E+02 -.256E+01   0.106E+03 0.599E+02 0.280E+01   0.265E+01 0.910E+00 -.259E+00   -.762E-03 0.454E-04 0.208E-02
   -.108E+03 -.473E+02 0.129E+02   0.106E+03 0.480E+02 -.124E+02   0.200E+01 -.779E+00 -.522E+00   -.493E-03 0.375E-03 -.128E-02
   -.961E+02 0.698E+02 0.242E+01   0.958E+02 -.677E+02 -.238E+01   0.335E+00 -.211E+01 -.404E-01   0.479E-04 -.557E-03 -.188E-03
   -.908E+02 0.596E+02 -.959E+01   0.906E+02 -.579E+02 0.847E+01   0.226E+00 -.176E+01 0.111E+01   0.414E-04 -.196E-03 0.113E-02
   -.975E+02 0.777E+02 0.223E+02   0.974E+02 -.756E+02 -.216E+02   0.104E+00 -.205E+01 -.764E+00   -.235E-03 -.679E-03 -.102E-02
   0.891E+02 -.733E+02 -.109E+01   -.889E+02 0.712E+02 0.844E+00   -.235E+00 0.212E+01 0.249E+00   -.329E-04 -.493E-03 -.496E-03
   0.115E+03 -.457E+02 -.167E+01   -.112E+03 0.437E+02 0.188E+01   -.279E+01 0.197E+01 -.218E+00   -.204E-03 -.337E-03 0.157E-02
   0.954E+02 -.697E+02 0.927E+01   -.951E+02 0.676E+02 -.877E+01   -.323E+00 0.211E+01 -.498E+00   -.131E-03 -.590E-03 -.135E-02
   -.109E+02 -.118E+03 0.348E+01   0.925E+01 0.117E+03 -.339E+01   0.162E+01 0.135E+01 -.960E-01   0.509E-03 0.321E-03 -.194E-03
   0.227E+01 -.107E+03 -.938E+01   -.340E+01 0.106E+03 0.858E+01   0.110E+01 0.147E+01 0.799E+00   0.947E-03 0.439E-03 0.967E-03
   -.809E+01 -.119E+03 0.261E+02   0.645E+01 0.118E+03 -.253E+02   0.164E+01 0.119E+01 -.826E+00   0.698E-03 0.141E-03 -.942E-03
   0.147E+02 0.112E+03 -.680E+01   -.130E+02 -.111E+03 0.631E+01   -.172E+01 -.129E+01 0.483E+00   0.467E-03 0.164E-03 -.459E-03
   -.384E+02 0.116E+03 -.105E+01   0.375E+02 -.112E+03 0.104E+01   0.875E+00 -.323E+01 0.145E-01   0.133E-02 0.349E-03 0.152E-02
   0.118E+02 0.117E+03 0.926E+01   -.102E+02 -.116E+03 -.877E+01   -.164E+01 -.131E+01 -.482E+00   0.723E-03 0.293E-03 -.131E-02
   0.250E+01 0.714E+01 -.650E+02   -.221E+01 -.711E+01 0.646E+02   -.291E+00 -.430E-01 0.469E+00   -.625E-04 0.149E-03 0.677E-04
   -.137E+02 0.827E+00 -.353E+02   0.133E+02 -.901E+00 0.361E+02   0.364E+00 0.556E-01 -.818E+00   -.356E-04 0.161E-04 0.629E-03
   0.195E+01 0.776E+00 -.498E+02   -.189E+01 -.765E+00 0.502E+02   -.617E-01 -.156E-01 -.379E+00   -.153E-04 0.226E-04 -.581E-03
   0.293E+01 0.152E+02 0.382E+02   -.282E+01 -.149E+02 -.389E+02   -.116E+00 -.345E+00 0.759E+00   0.558E-04 0.738E-04 0.334E-05
   0.316E+01 -.887E+01 0.664E+02   -.344E+01 0.887E+01 -.654E+02   0.282E+00 -.842E-02 -.920E+00   -.111E-03 -.192E-04 0.483E-03
   -.696E+00 -.567E+00 0.541E+02   0.702E+00 0.565E+00 -.540E+02   -.715E-02 0.373E-02 -.953E-01   -.538E-04 0.454E-04 -.414E-03
   0.476E+01 0.886E+00 -.624E+02   -.462E+01 -.895E+00 0.622E+02   -.141E+00 0.387E-02 0.213E+00   0.281E-04 0.990E-04 -.409E-03
   0.914E+01 -.199E+02 -.572E+02   -.944E+01 0.197E+02 0.565E+02   0.300E+00 0.276E+00 0.669E+00   0.171E-04 -.108E-03 0.235E-02
   0.302E+01 -.587E+00 -.399E+02   -.297E+01 0.583E+00 0.408E+02   -.534E-01 -.411E-02 -.895E+00   -.120E-03 0.101E-03 -.215E-02
   -.612E+01 0.346E+01 0.430E+02   0.606E+01 -.343E+01 -.434E+02   0.484E-01 -.243E-01 0.456E+00   -.409E-05 0.776E-04 -.499E-03
   -.147E+02 0.256E+02 0.367E+02   0.147E+02 -.254E+02 -.377E+02   0.291E-01 -.162E+00 0.941E+00   -.844E-04 -.142E-03 0.252E-02
   -.399E+01 -.141E+01 0.679E+02   0.388E+01 0.144E+01 -.673E+02   0.110E+00 -.218E-01 -.603E+00   0.119E-04 -.873E-04 -.219E-02
   0.103E+02 0.411E+02 0.584E+00   -.113E+02 -.403E+02 -.434E+00   0.101E+01 -.746E+00 -.147E+00   -.735E-04 -.679E-03 -.570E-04
   0.886E+01 0.340E+02 0.921E+01   -.100E+02 -.334E+02 -.916E+01   0.114E+01 -.601E+00 -.611E-01   -.643E-04 -.603E-03 0.622E-03
   0.849E+01 0.443E+02 -.459E+00   -.949E+01 -.435E+02 0.907E+00   0.100E+01 -.832E+00 -.443E+00   -.885E-05 -.930E-03 -.645E-03
   -.667E+01 -.431E+02 -.592E-03   0.766E+01 0.423E+02 -.135E+00   -.992E+00 0.842E+00 0.133E+00   -.268E-04 -.678E-03 -.248E-03
   -.200E+02 -.336E+02 -.361E+01   0.218E+02 0.326E+02 0.352E+01   -.180E+01 0.106E+01 0.871E-01   -.994E-04 -.619E-03 0.998E-03
   -.981E+01 -.411E+02 0.165E+01   0.108E+02 0.404E+02 -.125E+01   -.102E+01 0.782E+00 -.390E+00   -.260E-04 -.881E-03 -.657E-03
   -.410E+02 -.130E+02 0.656E+00   0.408E+02 0.117E+02 -.513E+00   0.166E+00 0.129E+01 -.139E+00   0.559E-03 0.315E-03 -.786E-04
   -.413E+02 -.133E+02 0.493E+01   0.411E+02 0.121E+02 -.531E+01   0.163E+00 0.122E+01 0.384E+00   0.597E-03 0.207E-03 0.668E-03
   -.435E+02 -.138E+02 -.813E+00   0.432E+02 0.126E+02 0.148E+01   0.320E+00 0.117E+01 -.659E+00   0.838E-03 0.636E-03 -.684E-03
   0.408E+02 0.143E+02 0.159E+01   -.405E+02 -.131E+02 -.159E+01   -.268E+00 -.126E+01 0.761E-03   0.490E-03 0.374E-03 -.237E-03
   0.491E+02 0.109E+01 -.560E-01   -.490E+02 0.106E+01 0.157E+00   -.769E-01 -.215E+01 -.112E+00   0.710E-03 0.272E-03 0.102E-02
   0.412E+02 0.123E+02 0.111E+01   -.410E+02 -.110E+02 -.779E+00   -.169E+00 -.130E+01 -.325E+00   0.732E-03 0.452E-03 -.668E-03
   0.315E+02 -.281E+02 -.110E+01   -.304E+02 0.286E+02 0.126E+01   -.114E+01 -.511E+00 -.157E+00   -.519E-03 0.353E-03 -.558E-04
   0.312E+02 -.253E+02 -.486E+01   -.306E+02 0.256E+02 0.436E+01   -.667E+00 -.283E+00 0.499E+00   -.503E-03 0.269E-03 0.558E-03
   0.320E+02 -.340E+02 0.254E+01   -.308E+02 0.344E+02 -.191E+01   -.120E+01 -.413E+00 -.636E+00   -.919E-03 0.302E-03 -.653E-03
   -.301E+02 0.281E+02 0.317E+00   0.288E+02 -.287E+02 -.432E+00   0.127E+01 0.597E+00 0.111E+00   -.505E-03 0.276E-03 -.244E-03
   -.192E+02 0.120E+02 0.925E+01   0.187E+02 -.130E+02 -.795E+01   0.543E+00 0.101E+01 -.130E+01   -.672E-03 0.741E-04 0.113E-02
   -.319E+02 0.288E+02 0.117E+01   0.307E+02 -.292E+02 -.714E+00   0.120E+01 0.472E+00 -.448E+00   -.758E-03 0.388E-03 -.715E-03
   0.120E+01 0.203E+01 -.750E+02   -.134E+01 -.232E+01 0.828E+02   0.133E+00 0.281E+00 -.784E+01   0.588E-05 -.224E-05 0.112E-05
   -.429E+01 -.143E+02 -.726E+02   0.532E+01 0.173E+02 0.800E+02   -.103E+01 -.300E+01 -.740E+01   0.120E-03 0.291E-03 -.629E-05
   -.111E+00 0.276E+00 -.753E+02   0.121E+00 -.316E+00 0.832E+02   -.110E-01 0.379E-01 -.785E+01   0.726E-05 0.450E-06 -.112E-03
   0.275E+00 0.791E+00 -.753E+02   -.313E+00 -.876E+00 0.831E+02   0.363E-01 0.822E-01 -.786E+01   0.529E-05 -.104E-04 -.294E-04
   -.960E+01 -.230E+02 0.465E+02   0.115E+02 0.281E+02 -.514E+02   -.181E+01 -.493E+01 0.498E+01   0.137E-04 0.135E-04 0.118E-03
   0.122E+00 0.946E+00 -.740E+02   -.123E+00 -.104E+01 0.819E+02   -.187E-02 0.901E-01 -.784E+01   0.148E-04 0.198E-05 -.161E-03
   0.132E+02 0.270E+02 -.629E+02   -.150E+02 -.310E+02 0.693E+02   0.188E+01 0.422E+01 -.634E+01   0.454E-04 0.978E-04 0.285E-03
 -----------------------------------------------------------------------------------------------
   -.244E+01 -.131E+02 -.126E+03   -.941E-13 -.533E-13 -.227E-12   0.244E+01 0.130E+02 0.126E+03   0.101E-02 -.226E-02 -.515E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84534      0.70595      0.42826        -0.001657     -0.000617      0.002174
      2.70097      0.61773      7.40243         0.017985      0.005275     -0.010055
      2.84658      0.68717     14.24587         0.003054     -0.003358      0.004751
      1.89761      7.54416      6.38454         0.002690     -0.006038     -0.005491
      2.05257      7.56850     13.26831         0.019939     -0.004086     -0.000226
      1.89429      7.55896     20.20808         0.004653     -0.002018      0.001088
      7.57112      2.12712      0.44179        -0.001086      0.000023      0.002820
      7.69168      2.08763      7.41425        -0.010715      0.004961     -0.007644
      7.49494      2.12533     14.27268        -0.012110      0.006381      0.005572
     -2.66263      6.12979      6.35717        -0.012725     -0.000806      0.001323
     -2.85775      6.22544     13.24041        -0.011500      0.000426     -0.004437
     -2.71336      6.14298     20.19490        -0.004680      0.000775     -0.000065
      3.95338      5.46742      0.42219        -0.002146     -0.005045     -0.000080
      3.95062      5.39376      7.32863        -0.010200     -0.028095     -0.003418
      3.93358      5.37907     14.21967        -0.006826     -0.025930     -0.013217
      0.84090      2.93506      6.42791        -0.003964     -0.003763     -0.003819
      0.77486      2.72433     13.34263        -0.004078      0.024695      0.018217
      0.83850      2.89370     20.22298        -0.000925      0.004963      0.005222
      1.93858      7.62381      3.88880        -0.008437     -0.006915     -0.005188
      1.93344      7.55171     10.77751         0.019877      0.003145      0.001276
      1.92712      7.59221     17.70656        -0.003565     -0.003038      0.000101
      2.93120      0.74076      2.93065         0.000088     -0.003743      0.001359
      3.01071      0.73734      9.88619         0.009612     -0.012966     -0.005932
      2.89914      0.69552     16.74783         0.005936     -0.010922      0.003074
     -2.71374      6.16308      3.85846         0.002619     -0.003995     -0.000636
     -2.72635      6.16933     10.75245        -0.017851      0.004969     -0.004561
     -2.73696      6.15108     17.69202         0.000945      0.000403     -0.001035
      7.46957      2.16956      2.94129        -0.002675     -0.001286      0.002007
      7.34754      2.20031      9.88558        -0.004713     -0.009228     -0.005632
      7.45883      2.15922     16.77099        -0.000746      0.001552      0.003630
      0.83532      2.74303      3.92536        -0.005262     -0.004250     -0.002399
      0.75114      2.47456     10.89527        -0.000636     -0.055007      0.020085
      0.81997      2.81048     17.72431        -0.002124     -0.003924      0.004506
      3.96971      5.43237      2.92436        -0.002238      0.003502     -0.000916
      3.96606      5.43561      9.83953         0.001854     -0.021010     -0.002509
      3.95370      5.43867     16.72884        -0.004429      0.016727     -0.013553
     -0.82950      4.04040      1.69484        -0.001826      0.000661      0.003819
     -0.83600      4.03671      8.69229         0.001455     -0.008241      0.006316
     -0.85529      4.02273     15.50560        -0.004807      0.006398      0.003883
      5.64061      4.26920      5.10377        -0.003132     -0.001526     -0.003007
      5.65818      4.21791     12.00439         0.007178     -0.010267     -0.003133
      5.62567      4.25508     18.94164        -0.001505      0.002842     -0.001140
      1.72253      5.54512      1.68228        -0.003473     -0.003108      0.000535
      1.72204      5.56851      8.59721        -0.002962     -0.004416      0.002524
      1.71037      5.51831     15.48660        -0.006603     -0.008092     -0.007253
      3.06993      2.74861      5.15322        -0.005335     -0.003234     -0.003592
      3.03220      2.66283     12.06526        -0.007707     -0.032090      0.010095
      3.06921      2.75566     18.94694        -0.003295     -0.001399      0.004351
     -0.84754      7.01200      1.65940        -0.000497     -0.003219     -0.000702
     -0.83301      7.00278      8.58210         0.016122     -0.002838     -0.013020
     -0.86610      6.97743     15.46770         0.006859     -0.009054     -0.004646
      5.67446      1.31165      5.17447        -0.001635     -0.006746     -0.001268
      5.65823      1.25166     12.06380         0.009965     -0.006320      0.005014
      5.64480      1.28795     18.96358         0.000665     -0.004794      0.005267
      5.04071      1.05047      1.62049        -0.001536     -0.002070      0.000454
      4.99258      1.06430      8.41944         0.008817      0.000858     -0.001679
      5.02654      1.01748     15.45121         0.002316     -0.004917      0.004780
     -0.24011      7.27839      5.11546        -0.004042     -0.005063      0.004198
     -0.14891      7.18759     12.11860         0.014816     -0.006056     -0.002040
     -0.24367      7.24904     18.93004        -0.000486     -0.003250      0.006897
      6.16267      3.85222      1.62593        -0.001637     -0.001402      0.002843
      6.16638      3.84529      8.45465        -0.002570     -0.000694      0.003380
      6.13634      3.85583     15.46931        -0.005799      0.001456      0.013312
     -1.34863      4.43094      5.08440        -0.003641     -0.002372      0.007373
     -1.37421      4.53834     12.08872         0.000041      0.008633     -0.013279
     -1.36674      4.44384     18.93223        -0.001442     -0.000596      0.002616
      3.16389      3.42165      1.66087        -0.000169     -0.001067      0.005748
      3.10301      3.40758      8.62896        -0.013376     -0.013715      0.008549
      3.14432      3.38913     15.51265         0.001369     -0.004678      0.019732
      1.62566      4.86869      5.05296        -0.004319     -0.003460     -0.002293
      1.52881      4.69756     11.95038         0.005645     -0.022680     -0.040972
      1.62793      4.87827     18.90938         0.000994      0.000097     -0.001535
      0.01377      0.01429      1.90535        -0.000958     -0.001073     -0.001453
      4.71670      8.17002      8.87540         0.006791      0.018556     -0.087674
      4.76802      8.27612     15.73422        -0.000039      0.000417      0.012487
      0.01085     -0.00368      5.37555        -0.004669     -0.005200      0.003468
      9.58722      0.08635     12.07410         0.033500      0.083756     -0.018476
      0.00623      0.01079     19.16713        -0.000331      0.000256     -0.001478
      1.20498      2.08562      1.67242        -0.000010     -0.002177      0.002652
      1.12328      1.99610      8.56909         0.005374      0.002190     -0.018419
      1.20038      2.05466     15.57013         0.003887     -0.007053      0.009805
      3.57999      6.20891      5.09193        -0.003228     -0.006296      0.000304
      3.50698      6.02990     12.04277         0.009746      0.003254     -0.016037
      3.58480      6.20873     18.95364         0.001295     -0.001984     -0.000371
      7.17223      0.01596      1.65964        -0.001015     -0.001072      0.001347
      7.11038      0.01544      8.52318         0.002635     -0.008499     -0.010992
      7.16669      0.00400     15.52939         0.002677      0.000517      0.004644
      2.39222      0.01547      5.09016        -0.003669     -0.003847      0.001982
      2.64620     -0.01104     12.03972         0.004321     -0.002926     -0.001766
      2.40055      0.00540     18.96054         0.000432     -0.001520      0.004014
     -3.57059      6.21411      1.64827        -0.001819     -0.001726      0.001945
     -3.50934      6.19182      8.48342        -0.036186     -0.006696     -0.003692
      5.96115      6.21553     15.50874        -0.002181      0.000592      0.000787
     -1.18745      2.06622      5.10806        -0.004506     -0.003904      0.002428
      8.01133      2.29266     12.06400        -0.039605      0.004055      0.000766
     -1.19194      2.08305     18.97102        -0.000997     -0.000165      0.004995
      0.03301      5.49963      6.82670        -0.002959     -0.006505     -0.000221
      0.02233      5.46021     13.82695         0.004946     -0.018130     -0.006437
      0.01853      5.51791     20.68991         0.000309     -0.004533      0.003103
      4.73987      2.85634      6.79209        -0.004365     -0.002936     -0.000888
      4.73751      2.77055     13.79443        -0.005076     -0.001194      0.009046
      4.77323      2.78358     20.66480        -0.001270      0.001135      0.003908
      4.80101      2.75574      3.38342        -0.000688     -0.005257      0.002008
      4.76002      2.71813     10.25364        -0.004012     -0.009358     -0.002537
      4.79169      2.74606     17.25742         0.001547     -0.008019      0.007280
     -0.00162      5.56192      3.36419        -0.004556      0.000005      0.002500
     -0.00426      5.58667     10.27706        -0.003563      0.006364     -0.008866
     -0.01106      5.52807     17.23504        -0.000465      0.000680      0.000961
      3.68746      0.27010      1.65890        -0.000976      0.000820      0.001835
      3.66441      0.25462      8.55946         0.010110      0.000266     -0.008367
      3.67366      0.23753     15.48736         0.004302     -0.000508      0.003938
      1.11812      8.04903      5.13656        -0.003536     -0.001860     -0.002130
      1.18679      8.00108     12.05992         0.013528     -0.000045     -0.002597
      1.10967      8.02927     18.95677        -0.000094      0.002112      0.004772
      7.51406      3.06928      1.67604        -0.004518     -0.002257      0.004138
      7.50995      3.06634      8.59949        -0.006704     -0.005007     -0.001984
      7.48039      3.06424     15.51646        -0.012263     -0.001009      0.009497
     -2.69267      5.22524      5.09459        -0.006966     -0.004501      0.001583
     -2.75608      5.27917     12.02111        -0.007529     -0.001005     -0.010410
     -2.71875      5.22705     18.94417        -0.005684     -0.002263      0.001193
      3.16710      4.98413      1.67358         0.000621     -0.002796      0.002176
      3.15053      4.96999      8.59111        -0.003514     -0.016261      0.002976
      3.15266      4.95067     15.50014         0.004478     -0.007473     -0.000957
      1.62234      3.30778      5.13559        -0.000905     -0.005021     -0.004018
      1.55543      3.13735     12.06693         0.003281     -0.018781     -0.000595
      1.62453      3.31684     18.95618         0.003668     -0.002193      0.004701
     -4.78165      8.23309      6.35334        -0.008094     -0.007132      0.002898
      0.17007      0.47943     12.96641        -0.006285      0.016251     -0.013055
      0.00759      0.00574     20.14614        -0.001213     -0.002923      0.001105
      0.00931      0.00367      2.88358        -0.002413     -0.002690      0.001307
      0.29277      0.80029     11.41261         0.062290      0.173667      0.040101
      4.76853      8.26557     16.71384        -0.003490     -0.006409      0.013723
      4.48269      7.64309      9.66566         0.072206      0.179970      0.038527
 -----------------------------------------------------------------------------------
    total drift:                               -0.000613     -0.005289     -0.002309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.56690100 eV

  energy  without entropy=     -941.56690100  energy(sigma->0) =     -941.56690100
 
 d Force = 0.1570101E-02[ 0.145E-02, 0.169E-02]  d Energy = 0.1571242E-02-0.114E-05
 d Force =-0.1044586E+00[-0.105E+00,-0.104E+00]  d Ewald  =-0.1044603E+00 0.174E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.77885     -4.41494     -0.30056
     -4.41494    -51.20932     -0.93195
     -0.30056     -0.93195    -48.96132
  FORCES: max atom, RMS     0.197705    0.029713
  FORCE total and by dimension    0.342661    0.179970
  Stress total and by dimension   86.254756   51.209321
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.566E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1610
 eigenvalue spectrum of G is  0.1610


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.85 KBytes
  max/ min on nodes  :       5756.20       4785.68

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.42: real time    8.46


----------------------------------------- Iteration   67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.65

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.4422786E-02  (-0.4534848E-01)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8751570 magnetization 

 Broyden mixing:
  rms(total) = 0.14612E-01    rms(broyden)= 0.14491E-01
  rms(prec ) = 0.14907E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.52689165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.89856670
  PAW double counting   =    101760.64036753  -101756.93848111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.75357443
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57132438 eV

  energy without entropy =     -941.57132438  energy(sigma->0) =     -941.57132438


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9792801E-03  (-0.1126759E-02)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8751415 magnetization 

 Broyden mixing:
  rms(total) = 0.75422E-02    rms(broyden)= 0.75205E-02
  rms(prec ) = 0.78397E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9632
  0.9632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.55340644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90021385
  PAW double counting   =    101761.31939476  -101757.61640835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.73078605
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57230366 eV

  energy without entropy =     -941.57230366  energy(sigma->0) =     -941.57230366


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5101
 total energy-change (2. order) : 0.8485455E-04  (-0.3040709E-04)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8751092 magnetization 

 Broyden mixing:
  rms(total) = 0.46494E-02    rms(broyden)= 0.46470E-02
  rms(prec ) = 0.48409E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6486
  1.0123  2.2849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.56647159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90084609
  PAW double counting   =    101761.33323912  -101757.62952507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.71899595
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57221880 eV

  energy without entropy =     -941.57221880  energy(sigma->0) =     -941.57221880


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.30: real time    0.30
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.23

 eigenvalue-minimisations  :  4174
 total energy-change (2. order) : 0.7995564E-05  (-0.2572078E-04)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8750740 magnetization 

 Broyden mixing:
  rms(total) = 0.14099E-02    rms(broyden)= 0.14081E-02
  rms(prec ) = 0.14980E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3988
  2.2781  0.9592  0.9592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.58324028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90152751
  PAW double counting   =    101761.27989395  -101757.57522832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.70385224
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57221081 eV

  energy without entropy =     -941.57221081  energy(sigma->0) =     -941.57221081


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.93: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5123
 total energy-change (2. order) : 0.7529030E-05  (-0.1507717E-05)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8750520 magnetization 

 Broyden mixing:
  rms(total) = 0.57827E-03    rms(broyden)= 0.57799E-03
  rms(prec ) = 0.61134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3920
  2.3413  1.1438  1.1438  0.9391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.58392092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90158694
  PAW double counting   =    101761.26330149  -101757.55864771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.70321166
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57220328 eV

  energy without entropy =     -941.57220328  energy(sigma->0) =     -941.57220328


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   67(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4247
 total energy-change (2. order) : 0.4813774E-07  (-0.6889262E-06)
 number of electron     863.9999995 magnetization 
 augmentation part      122.8750520 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.95971189
  -Hartree energ DENC   =    -17306.58379404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90158718
  PAW double counting   =    101761.23187213  -101757.52715322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.70340386
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57220323 eV

  energy without entropy =     -941.57220323  energy(sigma->0) =     -941.57220323


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2395       2 -71.5639       3 -71.5843       4 -71.3433       5 -71.8391
       6 -71.2539       7 -71.2270       8 -71.5389       9 -71.6473      10 -71.3579
      11 -71.7430      12 -71.2546      13 -71.2405      14 -71.5043      15 -71.6341
      16 -71.3200      17 -71.8232      18 -71.2547      19 -71.2932      20 -71.8338
      21 -71.3360      22 -71.2147      23 -71.6122      24 -71.4632      25 -71.3228
      26 -71.7651      27 -71.3261      28 -71.2055      29 -71.6738      30 -71.4828
      31 -71.2866      32 -72.0465      33 -71.3547      34 -71.2131      35 -71.6288
      36 -71.4746      37 -71.4487      38 -71.8077      39 -71.7783      40 -71.5670
      41 -72.0775      42 -71.5276      43 -71.4509      44 -71.7329      45 -71.7970
      46 -71.5729      47 -72.0270      48 -71.5337      49 -71.4589      50 -71.8049
      51 -71.7553      52 -71.5348      53 -72.1429      54 -71.5268      55 -71.4342
      56 -71.7904      57 -71.7239      58 -71.5149      59 -72.1847      60 -71.5023
      61 -71.4230      62 -71.7813      63 -71.7358      64 -71.5282      65 -72.0992
      66 -71.5017      67 -71.4319      68 -71.7175      69 -71.7533      70 -71.5301
      71 -72.1408      72 -71.5079      73 -70.9050      74 -71.2352      75 -71.1812
      76 -71.0020      77 -74.2996      78 -70.9711      79 -44.3149      80 -44.8258
      81 -44.5090      82 -44.4212      83 -45.2515      84 -44.3975      85 -44.3112
      86 -44.5931      87 -44.5770      88 -44.4219      89 -44.9948      90 -44.3737
      91 -44.3072      92 -44.6569      93 -44.5959      94 -44.4177      95 -45.1097
      96 -44.3715      97 -44.8690      98 -45.0536      99 -44.6485     100 -44.6839
     101 -45.0424     102 -44.5733     103 -44.6864     104 -45.1306     105 -44.7933
     106 -44.5794     107 -44.9959     108 -44.7331     109 -86.2709     110 -86.6219
     111 -86.5649     112 -86.3581     113 -86.9203     114 -86.3402     115 -86.2640
     116 -86.6315     117 -86.5890     118 -86.3746     119 -86.8481     120 -86.3384
     121 -86.2696     122 -86.5872     123 -86.5953     124 -86.3660     125 -86.9575
     126 -86.3467     127 -35.7134     128 -37.9851     129 -35.6815     130 -35.6333
     131 -37.4330     132 -35.8684     133 -36.0674
 
 
 
 E-fermi :   2.2769     XC(G=0): -10.0036     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3694      2.00000
      2     -36.2581      2.00000
      3     -36.2378      2.00000
      4     -36.1763      2.00000
      5     -36.1590      2.00000
      6     -36.1398      2.00000
      7     -36.1199      2.00000
      8     -35.9750      2.00000
      9     -35.9365      2.00000
     10     -35.9066      2.00000
     11     -35.8516      2.00000
     12     -35.8153      2.00000
     13     -35.7927      2.00000
     14     -35.7839      2.00000
     15     -35.7604      2.00000
     16     -35.7237      2.00000
     17     -35.7202      2.00000
     18     -35.7040      2.00000
     19     -35.6985      2.00000
     20     -35.6919      2.00000
     21     -35.6431      2.00000
     22     -35.5463      2.00000
     23     -35.5442      2.00000
     24     -35.5400      2.00000
     25     -35.5214      2.00000
     26     -35.4993      2.00000
     27     -35.4967      2.00000
     28     -35.4388      2.00000
     29     -35.4353      2.00000
     30     -35.4319      2.00000
     31     -19.0637      2.00000
     32     -18.6532      2.00000
     33     -18.5720      2.00000
     34     -18.4936      2.00000
     35     -18.3583      2.00000
     36     -18.3294      2.00000
     37     -18.3172      2.00000
     38     -18.2779      2.00000
     39     -18.2352      2.00000
     40     -18.2172      2.00000
     41     -18.0999      2.00000
     42     -18.0755      2.00000
     43     -18.0468      2.00000
     44     -18.0352      2.00000
     45     -18.0158      2.00000
     46     -18.0126      2.00000
     47     -17.9655      2.00000
     48     -17.8867      2.00000
     49     -17.8817      2.00000
     50     -17.6897      2.00000
     51     -17.6019      2.00000
     52     -17.5453      2.00000
     53     -17.5117      2.00000
     54     -17.5093      2.00000
     55     -17.4455      2.00000
     56     -17.4325      2.00000
     57     -17.3980      2.00000
     58     -17.3656      2.00000
     59     -17.3608      2.00000
     60     -17.3557      2.00000
     61     -17.3117      2.00000
     62     -17.2982      2.00000
     63     -17.2859      2.00000
     64     -17.2700      2.00000
     65     -17.2464      2.00000
     66     -17.2188      2.00000
     67     -17.2025      2.00000
     68     -17.1961      2.00000
     69     -17.1921      2.00000
     70     -17.1686      2.00000
     71     -17.1566      2.00000
     72     -17.1394      2.00000
     73     -17.1107      2.00000
     74     -17.1086      2.00000
     75     -17.0778      2.00000
     76     -17.0710      2.00000
     77     -17.0623      2.00000
     78     -17.0543      2.00000
     79     -17.0480      2.00000
     80     -17.0465      2.00000
     81     -17.0262      2.00000
     82     -17.0166      2.00000
     83     -17.0127      2.00000
     84     -16.9980      2.00000
     85     -16.9791      2.00000
     86     -16.9678      2.00000
     87     -16.9624      2.00000
     88     -16.9477      2.00000
     89     -16.9432      2.00000
     90     -16.9403      2.00000
     91     -16.9252      2.00000
     92     -16.9080      2.00000
     93     -16.9041      2.00000
     94     -16.8920      2.00000
     95     -16.8791      2.00000
     96     -16.8674      2.00000
     97     -16.8605      2.00000
     98     -16.8559      2.00000
     99     -16.8450      2.00000
    100     -16.8360      2.00000
    101     -16.8296      2.00000
    102     -16.8217      2.00000
    103     -16.8163      2.00000
    104     -16.7972      2.00000
    105     -16.7819      2.00000
    106     -16.7750      2.00000
    107     -16.7649      2.00000
    108     -16.7622      2.00000
    109     -16.7563      2.00000
    110     -16.7469      2.00000
    111     -16.7312      2.00000
    112     -16.7163      2.00000
    113     -16.6979      2.00000
    114     -16.6922      2.00000
    115     -16.6902      2.00000
    116     -16.6795      2.00000
    117     -16.6749      2.00000
    118     -16.6731      2.00000
    119     -16.6620      2.00000
    120     -16.6579      2.00000
    121     -16.6397      2.00000
    122     -16.6295      2.00000
    123     -16.6018      2.00000
    124     -16.5983      2.00000
    125     -16.5782      2.00000
    126     -16.5733      2.00000
    127     -16.5617      2.00000
    128     -16.5592      2.00000
    129     -16.5485      2.00000
    130     -16.5428      2.00000
    131     -16.5393      2.00000
    132     -16.4719      2.00000
    133     -16.4663      2.00000
    134     -16.4480      2.00000
    135     -16.4300      2.00000
    136     -16.4273      2.00000
    137     -16.4023      2.00000
    138     -16.3497      2.00000
    139     -16.3439      2.00000
    140     -15.7731      2.00000
    141     -15.7100      2.00000
    142     -15.6920      2.00000
    143     -15.6774      2.00000
    144     -15.5786      2.00000
    145     -15.5179      2.00000
    146     -15.4814      2.00000
    147     -15.4636      2.00000
    148     -15.4181      2.00000
    149     -15.4081      2.00000
    150     -15.3900      2.00000
    151     -15.3708      2.00000
    152     -15.3671      2.00000
    153     -15.3585      2.00000
    154     -15.3494      2.00000
    155     -15.3081      2.00000
    156     -15.2830      2.00000
    157     -15.2761      2.00000
    158     -15.2408      2.00000
    159     -15.2303      2.00000
    160     -15.2004      2.00000
    161     -15.1987      2.00000
    162     -15.1869      2.00000
    163     -15.1795      2.00000
    164     -15.1765      2.00000
    165     -15.1654      2.00000
    166     -15.1547      2.00000
    167     -15.1450      2.00000
    168     -15.1324      2.00000
    169     -15.1246      2.00000
    170     -15.0946      2.00000
    171     -15.0884      2.00000
    172     -15.0685      2.00000
    173     -15.0597      2.00000
    174     -15.0577      2.00000
    175     -15.0221      2.00000
    176     -14.9848      2.00000
    177     -14.9729      2.00000
    178     -14.9682      2.00000
    179     -14.9566      2.00000
    180     -14.9514      2.00000
    181     -14.9412      2.00000
    182     -14.9341      2.00000
    183     -14.9313      2.00000
    184     -14.9303      2.00000
    185     -14.8939      2.00000
    186     -14.8546      2.00000
    187     -14.8532      2.00000
    188     -14.8389      2.00000
    189     -14.8343      2.00000
    190     -14.8275      2.00000
    191     -14.7918      2.00000
    192     -14.7617      2.00000
    193     -14.7575      2.00000
    194     -14.7440      2.00000
    195     -14.7272      2.00000
    196     -14.5698      2.00000
    197     -14.5376      2.00000
    198     -14.4534      2.00000
    199      -6.7139      2.00000
    200      -5.5266      2.00000
    201      -5.2874      2.00000
    202      -5.2157      2.00000
    203      -5.1621      2.00000
    204      -5.1166      2.00000
    205      -4.9859      2.00000
    206      -4.9538      2.00000
    207      -4.9428      2.00000
    208      -4.9249      2.00000
    209      -4.9112      2.00000
    210      -4.8154      2.00000
    211      -4.7372      2.00000
    212      -4.7307      2.00000
    213      -4.6799      2.00000
    214      -4.6698      2.00000
    215      -4.6447      2.00000
    216      -4.5907      2.00000
    217      -4.5872      2.00000
    218      -3.6567      2.00000
    219      -3.3576      2.00000
    220      -3.3247      2.00000
    221      -3.2304      2.00000
    222      -3.1705      2.00000
    223      -3.0870      2.00000
    224      -3.0822      2.00000
    225      -3.0680      2.00000
    226      -3.0613      2.00000
    227      -3.0302      2.00000
    228      -3.0098      2.00000
    229      -2.9586      2.00000
    230      -2.9364      2.00000
    231      -2.9114      2.00000
    232      -2.8955      2.00000
    233      -2.8635      2.00000
    234      -2.8512      2.00000
    235      -2.8383      2.00000
    236      -2.8357      2.00000
    237      -2.8193      2.00000
    238      -2.8111      2.00000
    239      -2.7906      2.00000
    240      -2.7830      2.00000
    241      -2.7593      2.00000
    242      -2.7475      2.00000
    243      -2.7288      2.00000
    244      -2.7161      2.00000
    245      -2.6646      2.00000
    246      -2.6620      2.00000
    247      -2.6517      2.00000
    248      -2.6345      2.00000
    249      -2.6284      2.00000
    250      -2.6134      2.00000
    251      -2.6028      2.00000
    252      -2.5670      2.00000
    253      -2.5569      2.00000
    254      -2.5327      2.00000
    255      -2.5293      2.00000
    256      -2.5215      2.00000
    257      -2.4733      2.00000
    258      -2.4608      2.00000
    259      -2.4478      2.00000
    260      -2.4413      2.00000
    261      -2.3672      2.00000
    262      -2.3576      2.00000
    263      -2.3511      2.00000
    264      -2.3476      2.00000
    265      -2.3327      2.00000
    266      -2.3148      2.00000
    267      -2.2952      2.00000
    268      -2.2883      2.00000
    269      -2.2860      2.00000
    270      -2.2064      2.00000
    271      -2.1962      2.00000
    272      -2.1904      2.00000
    273      -2.1670      2.00000
    274      -2.1658      2.00000
    275      -2.1095      2.00000
    276      -1.9580      2.00000
    277      -1.6484      2.00000
    278      -1.6335      2.00000
    279      -1.3452      2.00000
    280      -1.2705      2.00000
    281      -1.1133      2.00000
    282      -1.0912      2.00000
    283      -1.0370      2.00000
    284      -1.0052      2.00000
    285      -0.9332      2.00000
    286      -0.9005      2.00000
    287      -0.8807      2.00000
    288      -0.8564      2.00000
    289      -0.8394      2.00000
    290      -0.8198      2.00000
    291      -0.7652      2.00000
    292      -0.7570      2.00000
    293      -0.7281      2.00000
    294      -0.7040      2.00000
    295      -0.6908      2.00000
    296      -0.6696      2.00000
    297      -0.6375      2.00000
    298      -0.6227      2.00000
    299      -0.6047      2.00000
    300      -0.5932      2.00000
    301      -0.5848      2.00000
    302      -0.5730      2.00000
    303      -0.5365      2.00000
    304      -0.5243      2.00000
    305      -0.5182      2.00000
    306      -0.5118      2.00000
    307      -0.4535      2.00000
    308      -0.4346      2.00000
    309      -0.4230      2.00000
    310      -0.4142      2.00000
    311      -0.4105      2.00000
    312      -0.3987      2.00000
    313      -0.3984      2.00000
    314      -0.3788      2.00000
    315      -0.3671      2.00000
    316      -0.3547      2.00000
    317      -0.3070      2.00000
    318      -0.2915      2.00000
    319      -0.2805      2.00000
    320      -0.2757      2.00000
    321      -0.2498      2.00000
    322      -0.2428      2.00000
    323      -0.2366      2.00000
    324      -0.2329      2.00000
    325      -0.1796      2.00000
    326      -0.1775      2.00000
    327      -0.1549      2.00000
    328      -0.1289      2.00000
    329      -0.1099      2.00000
    330      -0.1023      2.00000
    331      -0.0970      2.00000
    332      -0.0887      2.00000
    333      -0.0756      2.00000
    334      -0.0710      2.00000
    335      -0.0365      2.00000
    336      -0.0014      2.00000
    337       0.0050      2.00000
    338       0.0157      2.00000
    339       0.0867      2.00000
    340       0.1078      2.00000
    341       0.1149      2.00000
    342       0.1253      2.00000
    343       0.1415      2.00000
    344       0.1570      2.00000
    345       0.1923      2.00000
    346       0.2075      2.00000
    347       0.2197      2.00000
    348       0.2331      2.00000
    349       0.2551      2.00000
    350       0.2629      2.00000
    351       0.2759      2.00000
    352       0.2884      2.00000
    353       0.3038      2.00000
    354       0.3176      2.00000
    355       0.3706      2.00000
    356       0.3727      2.00000
    357       0.4018      2.00000
    358       0.4038      2.00000
    359       0.4192      2.00000
    360       0.4316      2.00000
    361       0.4438      2.00000
    362       0.4493      2.00000
    363       0.5198      2.00000
    364       0.5217      2.00000
    365       0.5690      2.00000
    366       0.6478      2.00000
    367       0.6505      2.00000
    368       0.7549      2.00000
    369       0.7769      2.00000
    370       0.8455      2.00000
    371       0.8812      2.00000
    372       0.8909      2.00000
    373       0.9236      2.00000
    374       0.9556      2.00000
    375       0.9819      2.00000
    376       1.0013      2.00000
    377       1.0263      2.00000
    378       1.0358      2.00000
    379       1.0432      2.00000
    380       1.0838      2.00000
    381       1.1028      2.00000
    382       1.1212      2.00000
    383       1.1345      2.00000
    384       1.1533      2.00000
    385       1.1592      2.00000
    386       1.1654      2.00000
    387       1.2083      2.00000
    388       1.2224      2.00000
    389       1.2368      2.00000
    390       1.2466      2.00000
    391       1.2546      2.00000
    392       1.2705      2.00000
    393       1.2832      2.00000
    394       1.2866      2.00000
    395       1.3293      2.00000
    396       1.3455      2.00000
    397       1.3729      2.00000
    398       1.3951      2.00000
    399       1.4239      2.00000
    400       1.4357      2.00000
    401       1.4421      2.00000
    402       1.4590      2.00000
    403       1.4680      2.00000
    404       1.4727      2.00000
    405       1.4788      2.00000
    406       1.4979      2.00000
    407       1.5057      2.00000
    408       1.5384      2.00000
    409       1.5612      2.00000
    410       1.5667      2.00000
    411       1.5752      2.00000
    412       1.5866      2.00000
    413       1.5997      2.00000
    414       1.6061      2.00000
    415       1.6476      2.00000
    416       1.6506      2.00000
    417       1.6618      2.00000
    418       1.6880      2.00000
    419       1.7118      2.00000
    420       1.7410      2.00000
    421       1.7517      2.00000
    422       1.7801      2.00000
    423       1.8010      2.00000
    424       1.8176      2.00000
    425       1.8285      2.00000
    426       1.8784      2.00000
    427       1.9111      2.00000
    428       1.9138      2.00000
    429       1.9216      2.00000
    430       1.9895      2.00000
    431       1.9919      2.00000
    432       2.0089      2.00000
    433       6.8190      0.00000
    434       7.6011      0.00000
    435       7.7366      0.00000
    436       8.0570      0.00000
    437       8.1360      0.00000
    438       8.1835      0.00000
    439       8.2086      0.00000
    440       8.4052      0.00000
    441       8.4652      0.00000
    442       8.5014      0.00000
    443       8.5406      0.00000
    444       8.5423      0.00000
    445       8.5492      0.00000
    446       8.5685      0.00000
    447       8.5969      0.00000
    448       8.6289      0.00000
    449       8.6640      0.00000
    450       8.6777      0.00000
    451       8.7156      0.00000
    452       8.7441      0.00000
    453       8.7575      0.00000
    454       8.7706      0.00000
    455       8.8393      0.00000
    456       8.8507      0.00000
    457       8.8564      0.00000
    458       8.8864      0.00000
    459       8.9152      0.00000
    460       8.9350      0.00000
    461       8.9393      0.00000
    462       8.9480      0.00000
    463       8.9524      0.00000
    464       8.9711      0.00000
    465       8.9888      0.00000
    466       9.0048      0.00000
    467       9.0319      0.00000
    468       9.0667      0.00000
    469       9.1045      0.00000
    470       9.1404      0.00000
    471       9.1486      0.00000
    472       9.1530      0.00000
    473       9.1715      0.00000
    474       9.2009      0.00000
    475       9.2147      0.00000
    476       9.2242      0.00000
    477       9.2584      0.00000
    478       9.2717      0.00000
    479       9.2843      0.00000
    480       9.2877      0.00000
    481       9.3059      0.00000
    482       9.3127      0.00000
    483       9.3288      0.00000
    484       9.3371      0.00000
    485       9.3652      0.00000
    486       9.3794      0.00000
    487       9.4031      0.00000
    488       9.4370      0.00000
    489       9.4408      0.00000
    490       9.4482      0.00000
    491       9.4616      0.00000
    492       9.4771      0.00000
    493       9.4920      0.00000
    494       9.4964      0.00000
    495       9.5137      0.00000
    496       9.5195      0.00000
    497       9.5322      0.00000
    498       9.5493      0.00000
    499       9.5860      0.00000
    500       9.5951      0.00000
    501       9.5999      0.00000
    502       9.6250      0.00000
    503       9.6304      0.00000
    504       9.6476      0.00000
    505       9.6620      0.00000
    506       9.6656      0.00000
    507       9.6779      0.00000
    508       9.6961      0.00000
    509       9.7072      0.00000
    510       9.7318      0.00000
    511       9.7438      0.00000
    512       9.7528      0.00000
    513       9.7657      0.00000
    514       9.7724      0.00000
    515       9.7958      0.00000
    516       9.8057      0.00000
    517       9.8140      0.00000
    518       9.8364      0.00000
    519       9.8510      0.00000
    520       9.8572      0.00000
    521       9.8740      0.00000
    522       9.8939      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3694      2.00000
      2     -36.2581      2.00000
      3     -36.2378      2.00000
      4     -36.1763      2.00000
      5     -36.1590      2.00000
      6     -36.1398      2.00000
      7     -36.1199      2.00000
      8     -35.9750      2.00000
      9     -35.9365      2.00000
     10     -35.9066      2.00000
     11     -35.8516      2.00000
     12     -35.8153      2.00000
     13     -35.7927      2.00000
     14     -35.7839      2.00000
     15     -35.7604      2.00000
     16     -35.7237      2.00000
     17     -35.7202      2.00000
     18     -35.7040      2.00000
     19     -35.6985      2.00000
     20     -35.6919      2.00000
     21     -35.6431      2.00000
     22     -35.5464      2.00000
     23     -35.5441      2.00000
     24     -35.5400      2.00000
     25     -35.5214      2.00000
     26     -35.4994      2.00000
     27     -35.4967      2.00000
     28     -35.4389      2.00000
     29     -35.4353      2.00000
     30     -35.4319      2.00000
     31     -19.0781      2.00000
     32     -18.6816      2.00000
     33     -18.5342      2.00000
     34     -18.4533      2.00000
     35     -18.3824      2.00000
     36     -18.3375      2.00000
     37     -18.3164      2.00000
     38     -18.2683      2.00000
     39     -18.2332      2.00000
     40     -18.1944      2.00000
     41     -18.1167      2.00000
     42     -18.0982      2.00000
     43     -18.0559      2.00000
     44     -18.0354      2.00000
     45     -18.0092      2.00000
     46     -17.9964      2.00000
     47     -17.9760      2.00000
     48     -17.9071      2.00000
     49     -17.8545      2.00000
     50     -17.6452      2.00000
     51     -17.6424      2.00000
     52     -17.5305      2.00000
     53     -17.5042      2.00000
     54     -17.4986      2.00000
     55     -17.4648      2.00000
     56     -17.4485      2.00000
     57     -17.3907      2.00000
     58     -17.3756      2.00000
     59     -17.3418      2.00000
     60     -17.3332      2.00000
     61     -17.3254      2.00000
     62     -17.3016      2.00000
     63     -17.2860      2.00000
     64     -17.2495      2.00000
     65     -17.2305      2.00000
     66     -17.2226      2.00000
     67     -17.2062      2.00000
     68     -17.1957      2.00000
     69     -17.1863      2.00000
     70     -17.1704      2.00000
     71     -17.1599      2.00000
     72     -17.1558      2.00000
     73     -17.1261      2.00000
     74     -17.1042      2.00000
     75     -17.0890      2.00000
     76     -17.0827      2.00000
     77     -17.0660      2.00000
     78     -17.0544      2.00000
     79     -17.0523      2.00000
     80     -17.0383      2.00000
     81     -17.0239      2.00000
     82     -17.0174      2.00000
     83     -17.0129      2.00000
     84     -16.9953      2.00000
     85     -16.9822      2.00000
     86     -16.9760      2.00000
     87     -16.9718      2.00000
     88     -16.9553      2.00000
     89     -16.9474      2.00000
     90     -16.9361      2.00000
     91     -16.9263      2.00000
     92     -16.9160      2.00000
     93     -16.9060      2.00000
     94     -16.8908      2.00000
     95     -16.8870      2.00000
     96     -16.8687      2.00000
     97     -16.8623      2.00000
     98     -16.8523      2.00000
     99     -16.8454      2.00000
    100     -16.8406      2.00000
    101     -16.8179      2.00000
    102     -16.8149      2.00000
    103     -16.8100      2.00000
    104     -16.7955      2.00000
    105     -16.7808      2.00000
    106     -16.7723      2.00000
    107     -16.7672      2.00000
    108     -16.7624      2.00000
    109     -16.7499      2.00000
    110     -16.7429      2.00000
    111     -16.7349      2.00000
    112     -16.7163      2.00000
    113     -16.7119      2.00000
    114     -16.7044      2.00000
    115     -16.6975      2.00000
    116     -16.6939      2.00000
    117     -16.6808      2.00000
    118     -16.6745      2.00000
    119     -16.6565      2.00000
    120     -16.6363      2.00000
    121     -16.6270      2.00000
    122     -16.6195      2.00000
    123     -16.6014      2.00000
    124     -16.5877      2.00000
    125     -16.5840      2.00000
    126     -16.5778      2.00000
    127     -16.5726      2.00000
    128     -16.5567      2.00000
    129     -16.5487      2.00000
    130     -16.5424      2.00000
    131     -16.5329      2.00000
    132     -16.4896      2.00000
    133     -16.4700      2.00000
    134     -16.4410      2.00000
    135     -16.4323      2.00000
    136     -16.4079      2.00000
    137     -16.3965      2.00000
    138     -16.3659      2.00000
    139     -16.3419      2.00000
    140     -15.7781      2.00000
    141     -15.7221      2.00000
    142     -15.6924      2.00000
    143     -15.6373      2.00000
    144     -15.5636      2.00000
    145     -15.5091      2.00000
    146     -15.4926      2.00000
    147     -15.4685      2.00000
    148     -15.4531      2.00000
    149     -15.4116      2.00000
    150     -15.3829      2.00000
    151     -15.3764      2.00000
    152     -15.3629      2.00000
    153     -15.3524      2.00000
    154     -15.3363      2.00000
    155     -15.3035      2.00000
    156     -15.2935      2.00000
    157     -15.2827      2.00000
    158     -15.2445      2.00000
    159     -15.2228      2.00000
    160     -15.2124      2.00000
    161     -15.2082      2.00000
    162     -15.1981      2.00000
    163     -15.1884      2.00000
    164     -15.1780      2.00000
    165     -15.1733      2.00000
    166     -15.1665      2.00000
    167     -15.1480      2.00000
    168     -15.1377      2.00000
    169     -15.1144      2.00000
    170     -15.0941      2.00000
    171     -15.0748      2.00000
    172     -15.0712      2.00000
    173     -15.0514      2.00000
    174     -15.0416      2.00000
    175     -15.0331      2.00000
    176     -15.0128      2.00000
    177     -15.0028      2.00000
    178     -14.9847      2.00000
    179     -14.9774      2.00000
    180     -14.9571      2.00000
    181     -14.9316      2.00000
    182     -14.9201      2.00000
    183     -14.9144      2.00000
    184     -14.8957      2.00000
    185     -14.8841      2.00000
    186     -14.8670      2.00000
    187     -14.8547      2.00000
    188     -14.8454      2.00000
    189     -14.8241      2.00000
    190     -14.7947      2.00000
    191     -14.7887      2.00000
    192     -14.7707      2.00000
    193     -14.7548      2.00000
    194     -14.7302      2.00000
    195     -14.7148      2.00000
    196     -14.5574      2.00000
    197     -14.5275      2.00000
    198     -14.4570      2.00000
    199      -6.7155      2.00000
    200      -5.4466      2.00000
    201      -5.3308      2.00000
    202      -5.2347      2.00000
    203      -5.0926      2.00000
    204      -5.0758      2.00000
    205      -5.0005      2.00000
    206      -4.9779      2.00000
    207      -4.9559      2.00000
    208      -4.9307      2.00000
    209      -4.8818      2.00000
    210      -4.8009      2.00000
    211      -4.7918      2.00000
    212      -4.7479      2.00000
    213      -4.7015      2.00000
    214      -4.6774      2.00000
    215      -4.6620      2.00000
    216      -4.6026      2.00000
    217      -4.5355      2.00000
    218      -3.7838      2.00000
    219      -3.4444      2.00000
    220      -3.3942      2.00000
    221      -3.2708      2.00000
    222      -3.1983      2.00000
    223      -3.1443      2.00000
    224      -3.1130      2.00000
    225      -3.1023      2.00000
    226      -3.0852      2.00000
    227      -3.0521      2.00000
    228      -3.0160      2.00000
    229      -2.9827      2.00000
    230      -2.9654      2.00000
    231      -2.9564      2.00000
    232      -2.9395      2.00000
    233      -2.9330      2.00000
    234      -2.9063      2.00000
    235      -2.8616      2.00000
    236      -2.8225      2.00000
    237      -2.7905      2.00000
    238      -2.7800      2.00000
    239      -2.7734      2.00000
    240      -2.7590      2.00000
    241      -2.7341      2.00000
    242      -2.7260      2.00000
    243      -2.7222      2.00000
    244      -2.7019      2.00000
    245      -2.6869      2.00000
    246      -2.6722      2.00000
    247      -2.6578      2.00000
    248      -2.6326      2.00000
    249      -2.6256      2.00000
    250      -2.5914      2.00000
    251      -2.5878      2.00000
    252      -2.5769      2.00000
    253      -2.5668      2.00000
    254      -2.5379      2.00000
    255      -2.5134      2.00000
    256      -2.4919      2.00000
    257      -2.4808      2.00000
    258      -2.4451      2.00000
    259      -2.4401      2.00000
    260      -2.4019      2.00000
    261      -2.3831      2.00000
    262      -2.3714      2.00000
    263      -2.3414      2.00000
    264      -2.3362      2.00000
    265      -2.2849      2.00000
    266      -2.2696      2.00000
    267      -2.2494      2.00000
    268      -2.2183      2.00000
    269      -2.1989      2.00000
    270      -2.1965      2.00000
    271      -2.1745      2.00000
    272      -2.1451      2.00000
    273      -2.1187      2.00000
    274      -2.0848      2.00000
    275      -2.0373      2.00000
    276      -1.9562      2.00000
    277      -1.6551      2.00000
    278      -1.6419      2.00000
    279      -1.2076      2.00000
    280      -1.1268      2.00000
    281      -1.0875      2.00000
    282      -1.0719      2.00000
    283      -0.9892      2.00000
    284      -0.9857      2.00000
    285      -0.9575      2.00000
    286      -0.8612      2.00000
    287      -0.8475      2.00000
    288      -0.8348      2.00000
    289      -0.7964      2.00000
    290      -0.7800      2.00000
    291      -0.7602      2.00000
    292      -0.7384      2.00000
    293      -0.7263      2.00000
    294      -0.7103      2.00000
    295      -0.6926      2.00000
    296      -0.6768      2.00000
    297      -0.6606      2.00000
    298      -0.6435      2.00000
    299      -0.6147      2.00000
    300      -0.6096      2.00000
    301      -0.5948      2.00000
    302      -0.5615      2.00000
    303      -0.5516      2.00000
    304      -0.5430      2.00000
    305      -0.5176      2.00000
    306      -0.4914      2.00000
    307      -0.4676      2.00000
    308      -0.4635      2.00000
    309      -0.4420      2.00000
    310      -0.4254      2.00000
    311      -0.3966      2.00000
    312      -0.3732      2.00000
    313      -0.3650      2.00000
    314      -0.3620      2.00000
    315      -0.3469      2.00000
    316      -0.3331      2.00000
    317      -0.3042      2.00000
    318      -0.3000      2.00000
    319      -0.2907      2.00000
    320      -0.2836      2.00000
    321      -0.2596      2.00000
    322      -0.2361      2.00000
    323      -0.2270      2.00000
    324      -0.2232      2.00000
    325      -0.2171      2.00000
    326      -0.1987      2.00000
    327      -0.1771      2.00000
    328      -0.1589      2.00000
    329      -0.1503      2.00000
    330      -0.1326      2.00000
    331      -0.1181      2.00000
    332      -0.1135      2.00000
    333      -0.0758      2.00000
    334      -0.0663      2.00000
    335      -0.0485      2.00000
    336      -0.0117      2.00000
    337       0.0093      2.00000
    338       0.0143      2.00000
    339       0.0378      2.00000
    340       0.0442      2.00000
    341       0.0647      2.00000
    342       0.0855      2.00000
    343       0.0929      2.00000
    344       0.1181      2.00000
    345       0.1535      2.00000
    346       0.1726      2.00000
    347       0.2016      2.00000
    348       0.2184      2.00000
    349       0.2345      2.00000
    350       0.2382      2.00000
    351       0.2587      2.00000
    352       0.2803      2.00000
    353       0.3053      2.00000
    354       0.3342      2.00000
    355       0.3463      2.00000
    356       0.3773      2.00000
    357       0.4137      2.00000
    358       0.4246      2.00000
    359       0.4618      2.00000
    360       0.4749      2.00000
    361       0.4886      2.00000
    362       0.5310      2.00000
    363       0.5497      2.00000
    364       0.5622      2.00000
    365       0.6503      2.00000
    366       0.6804      2.00000
    367       0.6976      2.00000
    368       0.7131      2.00000
    369       0.7201      2.00000
    370       0.7836      2.00000
    371       0.8448      2.00000
    372       0.8737      2.00000
    373       0.9227      2.00000
    374       0.9496      2.00000
    375       0.9842      2.00000
    376       1.0165      2.00000
    377       1.0560      2.00000
    378       1.0764      2.00000
    379       1.0991      2.00000
    380       1.1025      2.00000
    381       1.1149      2.00000
    382       1.1277      2.00000
    383       1.1537      2.00000
    384       1.1634      2.00000
    385       1.2026      2.00000
    386       1.2163      2.00000
    387       1.2272      2.00000
    388       1.2477      2.00000
    389       1.2568      2.00000
    390       1.2577      2.00000
    391       1.2791      2.00000
    392       1.2874      2.00000
    393       1.2959      2.00000
    394       1.3181      2.00000
    395       1.3357      2.00000
    396       1.3511      2.00000
    397       1.3681      2.00000
    398       1.3879      2.00000
    399       1.4000      2.00000
    400       1.4151      2.00000
    401       1.4202      2.00000
    402       1.4405      2.00000
    403       1.4494      2.00000
    404       1.4698      2.00000
    405       1.4772      2.00000
    406       1.4847      2.00000
    407       1.4903      2.00000
    408       1.5111      2.00000
    409       1.5142      2.00000
    410       1.5425      2.00000
    411       1.5538      2.00000
    412       1.5705      2.00000
    413       1.5999      2.00000
    414       1.6019      2.00000
    415       1.6163      2.00000
    416       1.6270      2.00000
    417       1.6401      2.00000
    418       1.6530      2.00000
    419       1.6931      2.00000
    420       1.7036      2.00000
    421       1.7171      2.00000
    422       1.7419      2.00000
    423       1.7666      2.00000
    424       1.7814      2.00000
    425       1.7950      2.00000
    426       1.8149      2.00000
    427       1.8351      2.00000
    428       1.8793      2.00000
    429       1.9331      2.00000
    430       1.9634      2.00000
    431       1.9931      2.00000
    432       2.0447      2.00000
    433       7.2540      0.00000
    434       7.9344      0.00000
    435       7.9930      0.00000
    436       8.0766      0.00000
    437       8.0888      0.00000
    438       8.1694      0.00000
    439       8.2344      0.00000
    440       8.3388      0.00000
    441       8.3747      0.00000
    442       8.4494      0.00000
    443       8.4674      0.00000
    444       8.5182      0.00000
    445       8.5604      0.00000
    446       8.5757      0.00000
    447       8.5927      0.00000
    448       8.6068      0.00000
    449       8.6470      0.00000
    450       8.6863      0.00000
    451       8.7025      0.00000
    452       8.7324      0.00000
    453       8.7675      0.00000
    454       8.7978      0.00000
    455       8.8172      0.00000
    456       8.8320      0.00000
    457       8.8612      0.00000
    458       8.8789      0.00000
    459       8.9033      0.00000
    460       8.9155      0.00000
    461       8.9344      0.00000
    462       8.9780      0.00000
    463       8.9975      0.00000
    464       9.0126      0.00000
    465       9.0209      0.00000
    466       9.0367      0.00000
    467       9.0745      0.00000
    468       9.0944      0.00000
    469       9.1033      0.00000
    470       9.1253      0.00000
    471       9.1498      0.00000
    472       9.1621      0.00000
    473       9.1832      0.00000
    474       9.1929      0.00000
    475       9.2052      0.00000
    476       9.2175      0.00000
    477       9.2252      0.00000
    478       9.2575      0.00000
    479       9.2613      0.00000
    480       9.2701      0.00000
    481       9.2948      0.00000
    482       9.3118      0.00000
    483       9.3192      0.00000
    484       9.3348      0.00000
    485       9.3655      0.00000
    486       9.3736      0.00000
    487       9.3904      0.00000
    488       9.4033      0.00000
    489       9.4092      0.00000
    490       9.4121      0.00000
    491       9.4207      0.00000
    492       9.4395      0.00000
    493       9.4638      0.00000
    494       9.4684      0.00000
    495       9.4956      0.00000
    496       9.5175      0.00000
    497       9.5250      0.00000
    498       9.5400      0.00000
    499       9.5541      0.00000
    500       9.5635      0.00000
    501       9.5738      0.00000
    502       9.5982      0.00000
    503       9.6045      0.00000
    504       9.6134      0.00000
    505       9.6186      0.00000
    506       9.6456      0.00000
    507       9.6573      0.00000
    508       9.6672      0.00000
    509       9.6764      0.00000
    510       9.6910      0.00000
    511       9.6932      0.00000
    512       9.7058      0.00000
    513       9.7137      0.00000
    514       9.7282      0.00000
    515       9.7687      0.00000
    516       9.7827      0.00000
    517       9.8096      0.00000
    518       9.8120      0.00000
    519       9.8261      0.00000
    520       9.8415      0.00000
    521       9.8489      0.00000
    522       9.8825      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3694      2.00000
      2     -36.2581      2.00000
      3     -36.2378      2.00000
      4     -36.1763      2.00000
      5     -36.1590      2.00000
      6     -36.1398      2.00000
      7     -36.1199      2.00000
      8     -35.9750      2.00000
      9     -35.9365      2.00000
     10     -35.9066      2.00000
     11     -35.8516      2.00000
     12     -35.8153      2.00000
     13     -35.7927      2.00000
     14     -35.7839      2.00000
     15     -35.7604      2.00000
     16     -35.7237      2.00000
     17     -35.7202      2.00000
     18     -35.7040      2.00000
     19     -35.6985      2.00000
     20     -35.6919      2.00000
     21     -35.6431      2.00000
     22     -35.5464      2.00000
     23     -35.5441      2.00000
     24     -35.5400      2.00000
     25     -35.5214      2.00000
     26     -35.4994      2.00000
     27     -35.4967      2.00000
     28     -35.4389      2.00000
     29     -35.4353      2.00000
     30     -35.4319      2.00000
     31     -19.0768      2.00000
     32     -18.6701      2.00000
     33     -18.5680      2.00000
     34     -18.4354      2.00000
     35     -18.3742      2.00000
     36     -18.3394      2.00000
     37     -18.3294      2.00000
     38     -18.2586      2.00000
     39     -18.2325      2.00000
     40     -18.1973      2.00000
     41     -18.1240      2.00000
     42     -18.0981      2.00000
     43     -18.0469      2.00000
     44     -18.0289      2.00000
     45     -18.0116      2.00000
     46     -17.9933      2.00000
     47     -17.9797      2.00000
     48     -17.9180      2.00000
     49     -17.8499      2.00000
     50     -17.6309      2.00000
     51     -17.6248      2.00000
     52     -17.5663      2.00000
     53     -17.5037      2.00000
     54     -17.4727      2.00000
     55     -17.4500      2.00000
     56     -17.4409      2.00000
     57     -17.4097      2.00000
     58     -17.3933      2.00000
     59     -17.3559      2.00000
     60     -17.3370      2.00000
     61     -17.3213      2.00000
     62     -17.3067      2.00000
     63     -17.2660      2.00000
     64     -17.2476      2.00000
     65     -17.2424      2.00000
     66     -17.2247      2.00000
     67     -17.2127      2.00000
     68     -17.1993      2.00000
     69     -17.1911      2.00000
     70     -17.1775      2.00000
     71     -17.1710      2.00000
     72     -17.1343      2.00000
     73     -17.1187      2.00000
     74     -17.0997      2.00000
     75     -17.0875      2.00000
     76     -17.0725      2.00000
     77     -17.0661      2.00000
     78     -17.0513      2.00000
     79     -17.0479      2.00000
     80     -17.0410      2.00000
     81     -17.0311      2.00000
     82     -17.0166      2.00000
     83     -17.0058      2.00000
     84     -16.9979      2.00000
     85     -16.9863      2.00000
     86     -16.9769      2.00000
     87     -16.9707      2.00000
     88     -16.9652      2.00000
     89     -16.9508      2.00000
     90     -16.9408      2.00000
     91     -16.9346      2.00000
     92     -16.9231      2.00000
     93     -16.8938      2.00000
     94     -16.8847      2.00000
     95     -16.8760      2.00000
     96     -16.8722      2.00000
     97     -16.8602      2.00000
     98     -16.8510      2.00000
     99     -16.8426      2.00000
    100     -16.8310      2.00000
    101     -16.8224      2.00000
    102     -16.8154      2.00000
    103     -16.7987      2.00000
    104     -16.7969      2.00000
    105     -16.7842      2.00000
    106     -16.7832      2.00000
    107     -16.7717      2.00000
    108     -16.7596      2.00000
    109     -16.7570      2.00000
    110     -16.7452      2.00000
    111     -16.7408      2.00000
    112     -16.7292      2.00000
    113     -16.7101      2.00000
    114     -16.7010      2.00000
    115     -16.6974      2.00000
    116     -16.6944      2.00000
    117     -16.6813      2.00000
    118     -16.6632      2.00000
    119     -16.6554      2.00000
    120     -16.6359      2.00000
    121     -16.6255      2.00000
    122     -16.6185      2.00000
    123     -16.6000      2.00000
    124     -16.5910      2.00000
    125     -16.5808      2.00000
    126     -16.5741      2.00000
    127     -16.5697      2.00000
    128     -16.5557      2.00000
    129     -16.5492      2.00000
    130     -16.5428      2.00000
    131     -16.5305      2.00000
    132     -16.4927      2.00000
    133     -16.4708      2.00000
    134     -16.4434      2.00000
    135     -16.4336      2.00000
    136     -16.4040      2.00000
    137     -16.3960      2.00000
    138     -16.3695      2.00000
    139     -16.3394      2.00000
    140     -15.7640      2.00000
    141     -15.7129      2.00000
    142     -15.6856      2.00000
    143     -15.6477      2.00000
    144     -15.5686      2.00000
    145     -15.5146      2.00000
    146     -15.5109      2.00000
    147     -15.4774      2.00000
    148     -15.4236      2.00000
    149     -15.4108      2.00000
    150     -15.3911      2.00000
    151     -15.3846      2.00000
    152     -15.3704      2.00000
    153     -15.3493      2.00000
    154     -15.3284      2.00000
    155     -15.3188      2.00000
    156     -15.2907      2.00000
    157     -15.2736      2.00000
    158     -15.2443      2.00000
    159     -15.2303      2.00000
    160     -15.2198      2.00000
    161     -15.1977      2.00000
    162     -15.1944      2.00000
    163     -15.1815      2.00000
    164     -15.1791      2.00000
    165     -15.1746      2.00000
    166     -15.1645      2.00000
    167     -15.1548      2.00000
    168     -15.1369      2.00000
    169     -15.1115      2.00000
    170     -15.0990      2.00000
    171     -15.0826      2.00000
    172     -15.0683      2.00000
    173     -15.0514      2.00000
    174     -15.0427      2.00000
    175     -15.0276      2.00000
    176     -15.0057      2.00000
    177     -14.9978      2.00000
    178     -14.9884      2.00000
    179     -14.9738      2.00000
    180     -14.9562      2.00000
    181     -14.9342      2.00000
    182     -14.9228      2.00000
    183     -14.9096      2.00000
    184     -14.8967      2.00000
    185     -14.8905      2.00000
    186     -14.8659      2.00000
    187     -14.8543      2.00000
    188     -14.8409      2.00000
    189     -14.8297      2.00000
    190     -14.7910      2.00000
    191     -14.7887      2.00000
    192     -14.7675      2.00000
    193     -14.7600      2.00000
    194     -14.7300      2.00000
    195     -14.7147      2.00000
    196     -14.5579      2.00000
    197     -14.5272      2.00000
    198     -14.4570      2.00000
    199      -6.7150      2.00000
    200      -5.4250      2.00000
    201      -5.3139      2.00000
    202      -5.2850      2.00000
    203      -5.0992      2.00000
    204      -5.0682      2.00000
    205      -5.0012      2.00000
    206      -4.9605      2.00000
    207      -4.9549      2.00000
    208      -4.9351      2.00000
    209      -4.8826      2.00000
    210      -4.8007      2.00000
    211      -4.7909      2.00000
    212      -4.7478      2.00000
    213      -4.6989      2.00000
    214      -4.6749      2.00000
    215      -4.6650      2.00000
    216      -4.6050      2.00000
    217      -4.5360      2.00000
    218      -3.7087      2.00000
    219      -3.5062      2.00000
    220      -3.3898      2.00000
    221      -3.2729      2.00000
    222      -3.2433      2.00000
    223      -3.1555      2.00000
    224      -3.1349      2.00000
    225      -3.0913      2.00000
    226      -3.0742      2.00000
    227      -3.0423      2.00000
    228      -3.0125      2.00000
    229      -2.9873      2.00000
    230      -2.9787      2.00000
    231      -2.9672      2.00000
    232      -2.9585      2.00000
    233      -2.9131      2.00000
    234      -2.8938      2.00000
    235      -2.8739      2.00000
    236      -2.8158      2.00000
    237      -2.7996      2.00000
    238      -2.7893      2.00000
    239      -2.7600      2.00000
    240      -2.7367      2.00000
    241      -2.7306      2.00000
    242      -2.7228      2.00000
    243      -2.7155      2.00000
    244      -2.7020      2.00000
    245      -2.6960      2.00000
    246      -2.6833      2.00000
    247      -2.6585      2.00000
    248      -2.6475      2.00000
    249      -2.6193      2.00000
    250      -2.5980      2.00000
    251      -2.5918      2.00000
    252      -2.5607      2.00000
    253      -2.5519      2.00000
    254      -2.5433      2.00000
    255      -2.5139      2.00000
    256      -2.4969      2.00000
    257      -2.4756      2.00000
    258      -2.4450      2.00000
    259      -2.4388      2.00000
    260      -2.3930      2.00000
    261      -2.3876      2.00000
    262      -2.3751      2.00000
    263      -2.3387      2.00000
    264      -2.3316      2.00000
    265      -2.2970      2.00000
    266      -2.2734      2.00000
    267      -2.2339      2.00000
    268      -2.2128      2.00000
    269      -2.2056      2.00000
    270      -2.1789      2.00000
    271      -2.1729      2.00000
    272      -2.1402      2.00000
    273      -2.1210      2.00000
    274      -2.0869      2.00000
    275      -2.0366      2.00000
    276      -1.9565      2.00000
    277      -1.6416      2.00000
    278      -1.6265      2.00000
    279      -1.2048      2.00000
    280      -1.1542      2.00000
    281      -1.0946      2.00000
    282      -1.0770      2.00000
    283      -0.9985      2.00000
    284      -0.9665      2.00000
    285      -0.9393      2.00000
    286      -0.8940      2.00000
    287      -0.8533      2.00000
    288      -0.8316      2.00000
    289      -0.7961      2.00000
    290      -0.7828      2.00000
    291      -0.7535      2.00000
    292      -0.7289      2.00000
    293      -0.7277      2.00000
    294      -0.7201      2.00000
    295      -0.6859      2.00000
    296      -0.6677      2.00000
    297      -0.6541      2.00000
    298      -0.6464      2.00000
    299      -0.6300      2.00000
    300      -0.6165      2.00000
    301      -0.5907      2.00000
    302      -0.5639      2.00000
    303      -0.5445      2.00000
    304      -0.5372      2.00000
    305      -0.5340      2.00000
    306      -0.4933      2.00000
    307      -0.4777      2.00000
    308      -0.4576      2.00000
    309      -0.4483      2.00000
    310      -0.4243      2.00000
    311      -0.3917      2.00000
    312      -0.3892      2.00000
    313      -0.3760      2.00000
    314      -0.3590      2.00000
    315      -0.3390      2.00000
    316      -0.3212      2.00000
    317      -0.3093      2.00000
    318      -0.2964      2.00000
    319      -0.2862      2.00000
    320      -0.2703      2.00000
    321      -0.2640      2.00000
    322      -0.2416      2.00000
    323      -0.2324      2.00000
    324      -0.2253      2.00000
    325      -0.2084      2.00000
    326      -0.2038      2.00000
    327      -0.1731      2.00000
    328      -0.1567      2.00000
    329      -0.1471      2.00000
    330      -0.1356      2.00000
    331      -0.1141      2.00000
    332      -0.1024      2.00000
    333      -0.0765      2.00000
    334      -0.0650      2.00000
    335      -0.0332      2.00000
    336      -0.0110      2.00000
    337      -0.0033      2.00000
    338       0.0136      2.00000
    339       0.0326      2.00000
    340       0.0481      2.00000
    341       0.0664      2.00000
    342       0.0734      2.00000
    343       0.0818      2.00000
    344       0.1380      2.00000
    345       0.1600      2.00000
    346       0.1655      2.00000
    347       0.1965      2.00000
    348       0.2135      2.00000
    349       0.2284      2.00000
    350       0.2499      2.00000
    351       0.2554      2.00000
    352       0.2805      2.00000
    353       0.3086      2.00000
    354       0.3347      2.00000
    355       0.3403      2.00000
    356       0.3866      2.00000
    357       0.4058      2.00000
    358       0.4292      2.00000
    359       0.4511      2.00000
    360       0.4814      2.00000
    361       0.4889      2.00000
    362       0.5180      2.00000
    363       0.5510      2.00000
    364       0.5633      2.00000
    365       0.6463      2.00000
    366       0.6811      2.00000
    367       0.6959      2.00000
    368       0.7169      2.00000
    369       0.7250      2.00000
    370       0.7838      2.00000
    371       0.8675      2.00000
    372       0.8998      2.00000
    373       0.9307      2.00000
    374       0.9481      2.00000
    375       0.9908      2.00000
    376       1.0130      2.00000
    377       1.0484      2.00000
    378       1.0677      2.00000
    379       1.0852      2.00000
    380       1.1005      2.00000
    381       1.1117      2.00000
    382       1.1322      2.00000
    383       1.1638      2.00000
    384       1.1679      2.00000
    385       1.1851      2.00000
    386       1.2082      2.00000
    387       1.2348      2.00000
    388       1.2438      2.00000
    389       1.2526      2.00000
    390       1.2568      2.00000
    391       1.2733      2.00000
    392       1.2911      2.00000
    393       1.3062      2.00000
    394       1.3320      2.00000
    395       1.3427      2.00000
    396       1.3466      2.00000
    397       1.3695      2.00000
    398       1.3825      2.00000
    399       1.4048      2.00000
    400       1.4170      2.00000
    401       1.4229      2.00000
    402       1.4376      2.00000
    403       1.4439      2.00000
    404       1.4581      2.00000
    405       1.4674      2.00000
    406       1.4846      2.00000
    407       1.4945      2.00000
    408       1.5020      2.00000
    409       1.5181      2.00000
    410       1.5273      2.00000
    411       1.5560      2.00000
    412       1.5787      2.00000
    413       1.5894      2.00000
    414       1.6126      2.00000
    415       1.6167      2.00000
    416       1.6218      2.00000
    417       1.6395      2.00000
    418       1.6689      2.00000
    419       1.6880      2.00000
    420       1.7085      2.00000
    421       1.7228      2.00000
    422       1.7433      2.00000
    423       1.7580      2.00000
    424       1.7856      2.00000
    425       1.8029      2.00000
    426       1.8147      2.00000
    427       1.8337      2.00000
    428       1.8793      2.00000
    429       1.9313      2.00000
    430       1.9646      2.00000
    431       1.9935      2.00000
    432       2.0432      2.00000
    433       7.2655      0.00000
    434       7.8732      0.00000
    435       8.0093      0.00000
    436       8.0835      0.00000
    437       8.1167      0.00000
    438       8.1263      0.00000
    439       8.2784      0.00000
    440       8.3383      0.00000
    441       8.3740      0.00000
    442       8.4519      0.00000
    443       8.4629      0.00000
    444       8.5078      0.00000
    445       8.5127      0.00000
    446       8.5705      0.00000
    447       8.6204      0.00000
    448       8.6307      0.00000
    449       8.6635      0.00000
    450       8.6911      0.00000
    451       8.7429      0.00000
    452       8.7474      0.00000
    453       8.7588      0.00000
    454       8.7909      0.00000
    455       8.8190      0.00000
    456       8.8395      0.00000
    457       8.8777      0.00000
    458       8.8890      0.00000
    459       8.9107      0.00000
    460       8.9277      0.00000
    461       8.9353      0.00000
    462       8.9597      0.00000
    463       8.9687      0.00000
    464       9.0166      0.00000
    465       9.0235      0.00000
    466       9.0344      0.00000
    467       9.0602      0.00000
    468       9.0892      0.00000
    469       9.0980      0.00000
    470       9.1229      0.00000
    471       9.1395      0.00000
    472       9.1484      0.00000
    473       9.1619      0.00000
    474       9.1777      0.00000
    475       9.1944      0.00000
    476       9.2102      0.00000
    477       9.2257      0.00000
    478       9.2357      0.00000
    479       9.2658      0.00000
    480       9.2771      0.00000
    481       9.2991      0.00000
    482       9.3141      0.00000
    483       9.3262      0.00000
    484       9.3376      0.00000
    485       9.3527      0.00000
    486       9.3624      0.00000
    487       9.3725      0.00000
    488       9.3798      0.00000
    489       9.4024      0.00000
    490       9.4217      0.00000
    491       9.4369      0.00000
    492       9.4421      0.00000
    493       9.4604      0.00000
    494       9.4877      0.00000
    495       9.5078      0.00000
    496       9.5206      0.00000
    497       9.5302      0.00000
    498       9.5414      0.00000
    499       9.5474      0.00000
    500       9.5582      0.00000
    501       9.5769      0.00000
    502       9.5914      0.00000
    503       9.5995      0.00000
    504       9.6085      0.00000
    505       9.6241      0.00000
    506       9.6371      0.00000
    507       9.6510      0.00000
    508       9.6574      0.00000
    509       9.6775      0.00000
    510       9.6883      0.00000
    511       9.6947      0.00000
    512       9.7180      0.00000
    513       9.7252      0.00000
    514       9.7457      0.00000
    515       9.7522      0.00000
    516       9.7586      0.00000
    517       9.8099      0.00000
    518       9.8226      0.00000
    519       9.8361      0.00000
    520       9.8473      0.00000
    521       9.8609      0.00000
    522       9.8736      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3694      2.00000
      2     -36.2581      2.00000
      3     -36.2378      2.00000
      4     -36.1763      2.00000
      5     -36.1590      2.00000
      6     -36.1398      2.00000
      7     -36.1199      2.00000
      8     -35.9750      2.00000
      9     -35.9365      2.00000
     10     -35.9066      2.00000
     11     -35.8516      2.00000
     12     -35.8153      2.00000
     13     -35.7927      2.00000
     14     -35.7839      2.00000
     15     -35.7604      2.00000
     16     -35.7237      2.00000
     17     -35.7202      2.00000
     18     -35.7040      2.00000
     19     -35.6985      2.00000
     20     -35.6919      2.00000
     21     -35.6431      2.00000
     22     -35.5464      2.00000
     23     -35.5441      2.00000
     24     -35.5400      2.00000
     25     -35.5214      2.00000
     26     -35.4994      2.00000
     27     -35.4967      2.00000
     28     -35.4389      2.00000
     29     -35.4353      2.00000
     30     -35.4319      2.00000
     31     -19.0721      2.00000
     32     -18.6626      2.00000
     33     -18.5794      2.00000
     34     -18.4391      2.00000
     35     -18.3862      2.00000
     36     -18.3467      2.00000
     37     -18.2952      2.00000
     38     -18.2811      2.00000
     39     -18.2203      2.00000
     40     -18.2094      2.00000
     41     -18.1259      2.00000
     42     -18.0963      2.00000
     43     -18.0369      2.00000
     44     -18.0329      2.00000
     45     -18.0169      2.00000
     46     -18.0018      2.00000
     47     -17.9796      2.00000
     48     -17.9123      2.00000
     49     -17.8502      2.00000
     50     -17.6613      2.00000
     51     -17.5846      2.00000
     52     -17.5278      2.00000
     53     -17.5027      2.00000
     54     -17.4913      2.00000
     55     -17.4634      2.00000
     56     -17.4422      2.00000
     57     -17.3990      2.00000
     58     -17.3797      2.00000
     59     -17.3529      2.00000
     60     -17.3368      2.00000
     61     -17.3283      2.00000
     62     -17.3106      2.00000
     63     -17.2919      2.00000
     64     -17.2488      2.00000
     65     -17.2269      2.00000
     66     -17.2164      2.00000
     67     -17.2045      2.00000
     68     -17.2001      2.00000
     69     -17.1850      2.00000
     70     -17.1769      2.00000
     71     -17.1676      2.00000
     72     -17.1509      2.00000
     73     -17.1313      2.00000
     74     -17.1092      2.00000
     75     -17.1037      2.00000
     76     -17.0855      2.00000
     77     -17.0669      2.00000
     78     -17.0506      2.00000
     79     -17.0430      2.00000
     80     -17.0349      2.00000
     81     -17.0243      2.00000
     82     -17.0152      2.00000
     83     -17.0030      2.00000
     84     -16.9865      2.00000
     85     -16.9827      2.00000
     86     -16.9715      2.00000
     87     -16.9652      2.00000
     88     -16.9633      2.00000
     89     -16.9475      2.00000
     90     -16.9416      2.00000
     91     -16.9304      2.00000
     92     -16.9207      2.00000
     93     -16.9084      2.00000
     94     -16.8987      2.00000
     95     -16.8866      2.00000
     96     -16.8714      2.00000
     97     -16.8640      2.00000
     98     -16.8498      2.00000
     99     -16.8408      2.00000
    100     -16.8306      2.00000
    101     -16.8234      2.00000
    102     -16.8149      2.00000
    103     -16.7995      2.00000
    104     -16.7922      2.00000
    105     -16.7835      2.00000
    106     -16.7754      2.00000
    107     -16.7707      2.00000
    108     -16.7657      2.00000
    109     -16.7472      2.00000
    110     -16.7418      2.00000
    111     -16.7324      2.00000
    112     -16.7300      2.00000
    113     -16.7117      2.00000
    114     -16.7038      2.00000
    115     -16.7006      2.00000
    116     -16.6879      2.00000
    117     -16.6752      2.00000
    118     -16.6729      2.00000
    119     -16.6567      2.00000
    120     -16.6415      2.00000
    121     -16.6234      2.00000
    122     -16.6193      2.00000
    123     -16.6013      2.00000
    124     -16.5907      2.00000
    125     -16.5866      2.00000
    126     -16.5762      2.00000
    127     -16.5686      2.00000
    128     -16.5557      2.00000
    129     -16.5460      2.00000
    130     -16.5448      2.00000
    131     -16.5322      2.00000
    132     -16.4905      2.00000
    133     -16.4703      2.00000
    134     -16.4398      2.00000
    135     -16.4336      2.00000
    136     -16.4032      2.00000
    137     -16.3986      2.00000
    138     -16.3689      2.00000
    139     -16.3397      2.00000
    140     -15.7806      2.00000
    141     -15.7070      2.00000
    142     -15.6824      2.00000
    143     -15.6315      2.00000
    144     -15.5730      2.00000
    145     -15.5091      2.00000
    146     -15.5040      2.00000
    147     -15.4717      2.00000
    148     -15.4483      2.00000
    149     -15.4105      2.00000
    150     -15.3956      2.00000
    151     -15.3890      2.00000
    152     -15.3500      2.00000
    153     -15.3382      2.00000
    154     -15.3289      2.00000
    155     -15.3186      2.00000
    156     -15.2994      2.00000
    157     -15.2780      2.00000
    158     -15.2428      2.00000
    159     -15.2252      2.00000
    160     -15.2131      2.00000
    161     -15.2110      2.00000
    162     -15.1959      2.00000
    163     -15.1905      2.00000
    164     -15.1733      2.00000
    165     -15.1718      2.00000
    166     -15.1669      2.00000
    167     -15.1579      2.00000
    168     -15.1324      2.00000
    169     -15.1062      2.00000
    170     -15.0952      2.00000
    171     -15.0837      2.00000
    172     -15.0733      2.00000
    173     -15.0478      2.00000
    174     -15.0446      2.00000
    175     -15.0319      2.00000
    176     -15.0078      2.00000
    177     -14.9976      2.00000
    178     -14.9856      2.00000
    179     -14.9777      2.00000
    180     -14.9560      2.00000
    181     -14.9355      2.00000
    182     -14.9201      2.00000
    183     -14.9117      2.00000
    184     -14.8925      2.00000
    185     -14.8874      2.00000
    186     -14.8662      2.00000
    187     -14.8560      2.00000
    188     -14.8427      2.00000
    189     -14.8253      2.00000
    190     -14.7974      2.00000
    191     -14.7923      2.00000
    192     -14.7681      2.00000
    193     -14.7585      2.00000
    194     -14.7297      2.00000
    195     -14.7160      2.00000
    196     -14.5576      2.00000
    197     -14.5269      2.00000
    198     -14.4574      2.00000
    199      -6.7140      2.00000
    200      -5.4309      2.00000
    201      -5.3493      2.00000
    202      -5.2333      2.00000
    203      -5.0947      2.00000
    204      -5.0733      2.00000
    205      -4.9923      2.00000
    206      -4.9691      2.00000
    207      -4.9642      2.00000
    208      -4.9334      2.00000
    209      -4.8803      2.00000
    210      -4.7989      2.00000
    211      -4.7895      2.00000
    212      -4.7521      2.00000
    213      -4.7064      2.00000
    214      -4.6758      2.00000
    215      -4.6598      2.00000
    216      -4.6007      2.00000
    217      -4.5363      2.00000
    218      -3.6953      2.00000
    219      -3.4850      2.00000
    220      -3.3865      2.00000
    221      -3.2610      2.00000
    222      -3.2417      2.00000
    223      -3.1396      2.00000
    224      -3.1150      2.00000
    225      -3.0905      2.00000
    226      -3.0751      2.00000
    227      -3.0551      2.00000
    228      -3.0160      2.00000
    229      -2.9953      2.00000
    230      -2.9785      2.00000
    231      -2.9598      2.00000
    232      -2.9478      2.00000
    233      -2.9210      2.00000
    234      -2.8981      2.00000
    235      -2.8691      2.00000
    236      -2.8436      2.00000
    237      -2.8073      2.00000
    238      -2.7892      2.00000
    239      -2.7679      2.00000
    240      -2.7451      2.00000
    241      -2.7414      2.00000
    242      -2.7383      2.00000
    243      -2.7215      2.00000
    244      -2.7051      2.00000
    245      -2.6907      2.00000
    246      -2.6663      2.00000
    247      -2.6612      2.00000
    248      -2.6311      2.00000
    249      -2.6232      2.00000
    250      -2.5951      2.00000
    251      -2.5840      2.00000
    252      -2.5653      2.00000
    253      -2.5579      2.00000
    254      -2.5532      2.00000
    255      -2.5113      2.00000
    256      -2.4969      2.00000
    257      -2.4745      2.00000
    258      -2.4413      2.00000
    259      -2.4117      2.00000
    260      -2.4073      2.00000
    261      -2.3955      2.00000
    262      -2.3804      2.00000
    263      -2.3442      2.00000
    264      -2.3332      2.00000
    265      -2.3015      2.00000
    266      -2.2771      2.00000
    267      -2.2604      2.00000
    268      -2.2245      2.00000
    269      -2.2055      2.00000
    270      -2.1859      2.00000
    271      -2.1771      2.00000
    272      -2.1447      2.00000
    273      -2.1190      2.00000
    274      -2.0818      2.00000
    275      -2.0259      2.00000
    276      -1.9583      2.00000
    277      -1.6707      2.00000
    278      -1.6432      2.00000
    279      -1.2190      2.00000
    280      -1.1333      2.00000
    281      -1.0621      2.00000
    282      -1.0427      2.00000
    283      -1.0100      2.00000
    284      -0.9708      2.00000
    285      -0.9529      2.00000
    286      -0.8692      2.00000
    287      -0.8670      2.00000
    288      -0.8107      2.00000
    289      -0.8062      2.00000
    290      -0.7824      2.00000
    291      -0.7644      2.00000
    292      -0.7483      2.00000
    293      -0.7192      2.00000
    294      -0.7047      2.00000
    295      -0.6988      2.00000
    296      -0.6818      2.00000
    297      -0.6694      2.00000
    298      -0.6403      2.00000
    299      -0.6274      2.00000
    300      -0.6197      2.00000
    301      -0.6097      2.00000
    302      -0.5572      2.00000
    303      -0.5468      2.00000
    304      -0.5376      2.00000
    305      -0.5232      2.00000
    306      -0.4918      2.00000
    307      -0.4641      2.00000
    308      -0.4516      2.00000
    309      -0.4359      2.00000
    310      -0.4271      2.00000
    311      -0.3842      2.00000
    312      -0.3756      2.00000
    313      -0.3691      2.00000
    314      -0.3499      2.00000
    315      -0.3419      2.00000
    316      -0.3148      2.00000
    317      -0.3084      2.00000
    318      -0.2990      2.00000
    319      -0.2869      2.00000
    320      -0.2787      2.00000
    321      -0.2668      2.00000
    322      -0.2362      2.00000
    323      -0.2282      2.00000
    324      -0.2178      2.00000
    325      -0.2089      2.00000
    326      -0.2008      2.00000
    327      -0.1796      2.00000
    328      -0.1643      2.00000
    329      -0.1402      2.00000
    330      -0.1285      2.00000
    331      -0.1199      2.00000
    332      -0.1173      2.00000
    333      -0.0877      2.00000
    334      -0.0663      2.00000
    335      -0.0466      2.00000
    336      -0.0105      2.00000
    337       0.0056      2.00000
    338       0.0153      2.00000
    339       0.0427      2.00000
    340       0.0482      2.00000
    341       0.0707      2.00000
    342       0.0866      2.00000
    343       0.0956      2.00000
    344       0.1267      2.00000
    345       0.1541      2.00000
    346       0.1758      2.00000
    347       0.2001      2.00000
    348       0.2160      2.00000
    349       0.2215      2.00000
    350       0.2459      2.00000
    351       0.2546      2.00000
    352       0.2812      2.00000
    353       0.3057      2.00000
    354       0.3366      2.00000
    355       0.3497      2.00000
    356       0.3832      2.00000
    357       0.4095      2.00000
    358       0.4206      2.00000
    359       0.4506      2.00000
    360       0.4778      2.00000
    361       0.4950      2.00000
    362       0.5261      2.00000
    363       0.5502      2.00000
    364       0.5576      2.00000
    365       0.6478      2.00000
    366       0.6769      2.00000
    367       0.6853      2.00000
    368       0.7075      2.00000
    369       0.7229      2.00000
    370       0.8526      2.00000
    371       0.8680      2.00000
    372       0.8921      2.00000
    373       0.9304      2.00000
    374       0.9688      2.00000
    375       0.9780      2.00000
    376       1.0047      2.00000
    377       1.0380      2.00000
    378       1.0549      2.00000
    379       1.0676      2.00000
    380       1.0903      2.00000
    381       1.1056      2.00000
    382       1.1114      2.00000
    383       1.1640      2.00000
    384       1.1725      2.00000
    385       1.2041      2.00000
    386       1.2211      2.00000
    387       1.2253      2.00000
    388       1.2442      2.00000
    389       1.2486      2.00000
    390       1.2616      2.00000
    391       1.2730      2.00000
    392       1.2834      2.00000
    393       1.3043      2.00000
    394       1.3359      2.00000
    395       1.3380      2.00000
    396       1.3491      2.00000
    397       1.3717      2.00000
    398       1.3913      2.00000
    399       1.4030      2.00000
    400       1.4106      2.00000
    401       1.4183      2.00000
    402       1.4289      2.00000
    403       1.4363      2.00000
    404       1.4618      2.00000
    405       1.4749      2.00000
    406       1.4811      2.00000
    407       1.5058      2.00000
    408       1.5083      2.00000
    409       1.5242      2.00000
    410       1.5411      2.00000
    411       1.5566      2.00000
    412       1.5715      2.00000
    413       1.5993      2.00000
    414       1.6066      2.00000
    415       1.6152      2.00000
    416       1.6205      2.00000
    417       1.6483      2.00000
    418       1.6580      2.00000
    419       1.6918      2.00000
    420       1.7055      2.00000
    421       1.7159      2.00000
    422       1.7357      2.00000
    423       1.7646      2.00000
    424       1.7807      2.00000
    425       1.8014      2.00000
    426       1.8141      2.00000
    427       1.8374      2.00000
    428       1.8771      2.00000
    429       1.9336      2.00000
    430       1.9662      2.00000
    431       1.9924      2.00000
    432       2.0427      2.00000
    433       7.2032      0.00000
    434       7.9453      0.00000
    435       7.9758      0.00000
    436       8.0729      0.00000
    437       8.0923      0.00000
    438       8.1395      0.00000
    439       8.2817      0.00000
    440       8.3210      0.00000
    441       8.3904      0.00000
    442       8.4680      0.00000
    443       8.4899      0.00000
    444       8.5162      0.00000
    445       8.5572      0.00000
    446       8.5875      0.00000
    447       8.6018      0.00000
    448       8.6187      0.00000
    449       8.6587      0.00000
    450       8.6803      0.00000
    451       8.6959      0.00000
    452       8.7210      0.00000
    453       8.7473      0.00000
    454       8.8029      0.00000
    455       8.8210      0.00000
    456       8.8392      0.00000
    457       8.8583      0.00000
    458       8.8795      0.00000
    459       8.8969      0.00000
    460       8.9409      0.00000
    461       8.9643      0.00000
    462       8.9777      0.00000
    463       9.0022      0.00000
    464       9.0103      0.00000
    465       9.0209      0.00000
    466       9.0480      0.00000
    467       9.0527      0.00000
    468       9.0911      0.00000
    469       9.1010      0.00000
    470       9.1182      0.00000
    471       9.1398      0.00000
    472       9.1600      0.00000
    473       9.1860      0.00000
    474       9.1946      0.00000
    475       9.2153      0.00000
    476       9.2217      0.00000
    477       9.2294      0.00000
    478       9.2404      0.00000
    479       9.2475      0.00000
    480       9.2710      0.00000
    481       9.2796      0.00000
    482       9.2971      0.00000
    483       9.3265      0.00000
    484       9.3422      0.00000
    485       9.3570      0.00000
    486       9.3620      0.00000
    487       9.3655      0.00000
    488       9.3907      0.00000
    489       9.3972      0.00000
    490       9.4168      0.00000
    491       9.4174      0.00000
    492       9.4313      0.00000
    493       9.4707      0.00000
    494       9.4726      0.00000
    495       9.4997      0.00000
    496       9.5173      0.00000
    497       9.5355      0.00000
    498       9.5441      0.00000
    499       9.5646      0.00000
    500       9.5728      0.00000
    501       9.5781      0.00000
    502       9.5843      0.00000
    503       9.6028      0.00000
    504       9.6146      0.00000
    505       9.6277      0.00000
    506       9.6422      0.00000
    507       9.6592      0.00000
    508       9.6731      0.00000
    509       9.6935      0.00000
    510       9.7006      0.00000
    511       9.7050      0.00000
    512       9.7135      0.00000
    513       9.7257      0.00000
    514       9.7554      0.00000
    515       9.7572      0.00000
    516       9.7877      0.00000
    517       9.8018      0.00000
    518       9.8059      0.00000
    519       9.8286      0.00000
    520       9.8433      0.00000
    521       9.8630      0.00000
    522       9.8731      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16940.70470-16771.27672-15839.44617    29.43749   -11.75656   -54.40956
  Hartree  5565.90843  5647.44448  6093.23159    14.46810     3.48970   -24.39891
  E(xc)   -4053.87044 -4053.21806 -4048.93093     0.16535    -0.24506    -0.12835
  Local   -1904.01603 -2135.21134 -3451.89248   -36.90700    -2.45127    71.82871
  n-local -2183.63568 -2183.05345 -2199.86806     1.08227     1.01543    -0.50921
  augment  1164.24099  1163.02902  1165.10470    -0.61777     0.53314     0.53378
  Kinetic 15139.40174 15117.20070 15068.95905   -12.02421     8.49024     6.79087
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.77221   -51.18188   -48.93882    -4.39577    -0.92438    -0.29267
  in kB     -47.69303   -50.04939   -47.85595    -4.29850    -0.90393    -0.28620
  external pressure =      -48.53 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.366E+01 0.990E+02   -.113E+03 0.594E+01 -.126E+03   0.178E+02 -.960E+01 0.266E+02   -.115E-03 -.316E-04 0.599E-04
   0.981E+02 0.669E+00 0.102E+03   -.119E+03 0.687E+01 -.129E+03   0.204E+02 -.753E+01 0.264E+02   0.369E-03 0.277E-03 0.256E-04
   0.105E+03 0.629E+01 0.891E+02   -.123E+03 0.383E+01 -.115E+03   0.177E+02 -.101E+02 0.257E+02   0.107E-03 0.701E-04 -.408E-03
   -.886E+02 0.389E+01 -.959E+02   0.105E+03 -.153E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.279E-03 -.147E-03 -.241E-04
   -.110E+03 0.206E+01 -.105E+03   0.129E+03 -.113E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.365E-03 -.102E-04 -.347E-03
   -.891E+02 -.165E+01 -.102E+03   0.106E+03 -.888E+01 0.129E+03   -.168E+02 0.105E+02 -.275E+02   0.189E-03 -.747E-04 0.876E-04
   -.502E+02 0.788E+02 0.989E+02   0.510E+02 -.987E+02 -.125E+03   -.857E+00 0.199E+02 0.266E+02   -.248E-04 -.106E-04 0.271E-04
   -.571E+02 0.778E+02 0.102E+03   0.612E+02 -.986E+02 -.129E+03   -.418E+01 0.208E+02 0.269E+02   -.150E-03 0.121E-03 0.127E-03
   -.600E+02 0.896E+02 0.847E+02   0.603E+02 -.110E+03 -.110E+03   -.269E+00 0.203E+02 0.250E+02   -.519E-03 0.380E-03 -.567E-03
   0.409E+02 -.728E+02 -.944E+02   -.395E+02 0.925E+02 0.121E+03   -.142E+01 -.196E+02 -.264E+02   -.685E-03 0.328E-06 -.574E-04
   0.668E+02 -.860E+02 -.104E+03   -.693E+02 0.107E+03 0.132E+03   0.246E+01 -.207E+02 -.275E+02   -.150E-03 0.183E-04 -.306E-03
   0.452E+02 -.751E+02 -.102E+03   -.446E+02 0.948E+02 0.130E+03   -.570E+00 -.197E+02 -.274E+02   -.249E-03 0.270E-04 0.315E-04
   -.419E+02 -.821E+02 0.999E+02   0.587E+02 0.921E+02 -.127E+03   -.168E+02 -.997E+01 0.269E+02   -.661E-05 -.171E-03 -.119E-04
   -.373E+02 -.828E+02 0.100E+03   0.543E+02 0.922E+02 -.128E+03   -.170E+02 -.940E+01 0.276E+02   0.479E-04 -.761E-03 0.427E-05
   -.440E+02 -.910E+02 0.102E+03   0.611E+02 0.100E+03 -.128E+03   -.171E+02 -.913E+01 0.260E+02   -.276E-03 -.130E-02 -.626E-03
   0.393E+02 0.699E+02 -.106E+03   -.563E+02 -.775E+02 0.134E+03   0.169E+02 0.763E+01 -.275E+02   -.196E-03 -.389E-03 0.245E-03
   0.530E+02 0.718E+02 -.100E+03   -.708E+02 -.801E+02 0.128E+03   0.177E+02 0.830E+01 -.279E+02   0.402E-04 0.688E-03 -.647E-05
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.892E+01 -.278E+02   -.230E-04 0.207E-03 0.203E-03
   -.912E+02 -.488E+01 0.101E+03   0.109E+03 -.428E+01 -.128E+03   -.173E+02 0.916E+01 0.273E+02   -.282E-03 -.245E-03 -.577E-03
   -.984E+02 -.112E+01 0.100E+03   0.115E+03 -.864E+01 -.129E+03   -.164E+02 0.977E+01 0.287E+02   0.305E-03 0.256E-03 0.965E-03
   -.922E+02 -.103E+01 0.102E+03   0.109E+03 -.861E+01 -.128E+03   -.170E+02 0.964E+01 0.264E+02   -.362E-04 -.162E-03 -.182E-03
   0.853E+02 0.117E+00 -.103E+03   -.101E+03 0.105E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   0.350E-05 -.163E-03 -.286E-03
   0.865E+02 -.272E+01 -.883E+02   -.101E+03 0.138E+02 0.116E+03   0.146E+02 -.111E+02 -.274E+02   -.220E-04 -.352E-03 0.934E-03
   0.849E+02 0.516E+01 -.103E+03   -.101E+03 0.487E+01 0.131E+03   0.164E+02 -.100E+02 -.281E+02   0.179E-03 -.305E-03 -.295E-03
   0.520E+02 -.787E+02 0.100E+03   -.522E+02 0.987E+02 -.127E+03   0.218E+00 -.201E+02 0.272E+02   0.172E-04 -.777E-04 -.382E-03
   0.587E+02 -.782E+02 0.101E+03   -.584E+02 0.977E+02 -.130E+03   -.328E+00 -.195E+02 0.283E+02   -.313E-03 0.165E-03 0.711E-03
   0.499E+02 -.789E+02 0.102E+03   -.499E+02 0.985E+02 -.128E+03   -.273E-01 -.196E+02 0.266E+02   -.698E-04 0.181E-04 -.148E-03
   -.443E+02 0.751E+02 -.102E+03   0.430E+02 -.944E+02 0.130E+03   0.136E+01 0.194E+02 -.272E+02   -.178E-03 -.378E-04 -.250E-03
   -.455E+02 0.803E+02 -.830E+02   0.422E+02 -.996E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   0.485E-04 -.240E-03 0.772E-03
   -.487E+02 0.757E+02 -.102E+03   0.480E+02 -.956E+02 0.130E+03   0.706E+00 0.199E+02 -.282E+02   -.122E-03 0.162E-03 -.262E-03
   0.418E+02 0.838E+02 0.101E+03   -.586E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.117E-03 -.182E-03 -.424E-03
   0.508E+02 0.678E+02 0.104E+03   -.669E+02 -.789E+02 -.129E+03   0.162E+02 0.110E+02 0.256E+02   -.117E-03 -.312E-02 0.148E-02
   0.456E+02 0.809E+02 0.978E+02   -.629E+02 -.910E+02 -.124E+03   0.172E+02 0.101E+02 0.259E+02   0.165E-04 -.200E-03 -.108E-03
   -.442E+02 -.759E+02 -.102E+03   0.618E+02 0.851E+02 0.129E+03   -.176E+02 -.914E+01 -.269E+02   -.199E-04 0.149E-03 -.366E-03
   -.499E+02 -.728E+02 -.100E+03   0.678E+02 0.818E+02 0.125E+03   -.179E+02 -.906E+01 -.253E+02   0.184E-03 -.125E-02 0.574E-03
   -.414E+02 -.820E+02 -.100E+03   0.590E+02 0.924E+02 0.128E+03   -.176E+02 -.104E+02 -.278E+02   -.156E-03 0.651E-03 -.687E-03
   -.653E+02 -.238E+02 -.295E+01   0.910E+02 0.429E+02 0.329E+01   -.258E+02 -.191E+02 -.343E+00   -.980E-04 0.772E-04 -.481E-04
   -.749E+02 -.249E+02 -.576E+01   0.101E+03 0.443E+02 0.708E+01   -.259E+02 -.193E+02 -.132E+01   0.174E-03 -.377E-03 0.893E-03
   -.656E+02 -.247E+02 -.100E+01   0.917E+02 0.435E+02 0.142E+01   -.260E+02 -.188E+02 -.413E+00   -.183E-03 0.224E-03 -.437E-03
   0.624E+02 0.250E+02 0.278E+01   -.883E+02 -.438E+02 -.316E+01   0.259E+02 0.188E+02 0.379E+00   -.724E-04 0.491E-04 -.360E-03
   0.757E+02 0.219E+02 0.344E+01   -.998E+02 -.431E+02 -.394E+01   0.240E+02 0.212E+02 0.491E+00   0.480E-03 -.555E-03 0.187E-03
   0.640E+02 0.230E+02 0.700E+00   -.897E+02 -.421E+02 -.649E+00   0.257E+02 0.191E+02 -.524E-01   -.149E-03 0.146E-03 -.298E-04
   0.523E+02 -.411E+02 -.298E+01   -.818E+02 0.538E+02 0.312E+01   0.295E+02 -.127E+02 -.130E+00   -.261E-04 -.147E-03 -.171E-03
   0.534E+02 -.334E+02 -.377E+01   -.828E+02 0.470E+02 0.355E+01   0.294E+02 -.136E+02 0.216E+00   -.312E-03 -.309E-03 0.648E-03
   0.511E+02 -.475E+02 0.220E+01   -.804E+02 0.606E+02 -.170E+01   0.293E+02 -.130E+02 -.500E+00   -.150E-03 -.551E-03 -.747E-03
   -.521E+02 0.474E+02 0.213E+01   0.812E+02 -.601E+02 -.267E+01   -.291E+02 0.127E+02 0.533E+00   -.988E-04 -.227E-03 -.377E-03
   -.598E+02 0.157E+02 0.570E+01   0.906E+02 -.261E+02 -.614E+01   -.308E+02 0.103E+02 0.451E+00   -.571E-03 -.147E-02 0.666E-03
   -.524E+02 0.427E+02 0.797E+00   0.818E+02 -.555E+02 -.894E+00   -.295E+02 0.128E+02 0.101E+00   -.382E-04 -.393E-04 0.141E-03
   0.111E+02 0.663E+02 0.204E+01   -.735E+01 -.982E+02 -.231E+01   -.375E+01 0.318E+02 0.268E+00   -.905E-04 -.854E-04 -.126E-03
   0.380E+01 0.684E+02 0.625E+01   0.103E+01 -.100E+03 -.666E+01   -.481E+01 0.317E+02 0.391E+00   0.697E-03 0.132E-03 0.260E-03
   0.991E+01 0.702E+02 0.444E+01   -.623E+01 -.102E+03 -.459E+01   -.367E+01 0.319E+02 0.147E+00   0.157E-03 -.751E-04 -.614E-03
   -.862E+01 -.705E+02 -.825E+01   0.513E+01 0.103E+03 0.906E+01   0.349E+01 -.321E+02 -.816E+00   -.797E-04 -.831E-04 -.352E-03
   0.822E+01 -.610E+02 -.188E+01   -.150E+02 0.925E+02 0.197E+01   0.680E+01 -.315E+02 -.790E-01   0.493E-03 0.171E-03 0.415E-03
   -.106E+02 -.661E+02 -.336E+01   0.682E+01 0.980E+02 0.385E+01   0.378E+01 -.318E+02 -.484E+00   -.312E-04 -.303E-04 0.169E-03
   -.859E+02 0.130E+02 0.322E+01   0.114E+03 0.182E+01 -.417E+01   -.285E+02 -.148E+02 0.951E+00   -.364E-04 -.187E-04 -.787E-04
   -.823E+02 0.377E+01 0.244E+02   0.110E+03 0.119E+02 -.281E+02   -.279E+02 -.157E+02 0.375E+01   -.758E-04 -.189E-03 0.591E-03
   -.873E+02 0.155E+02 0.177E+01   0.116E+03 -.558E+00 -.230E+01   -.285E+02 -.150E+02 0.535E+00   -.694E-04 -.728E-04 -.311E-03
   0.852E+02 -.138E+02 -.238E+01   -.114E+03 -.996E+00 0.205E+01   0.286E+02 0.148E+02 0.333E+00   -.156E-03 -.173E-03 -.152E-03
   0.638E+02 0.901E+01 -.151E+02   -.899E+02 -.256E+02 0.169E+02   0.262E+02 0.166E+02 -.182E+01   0.839E-04 -.475E-03 0.614E-04
   0.852E+02 -.127E+02 0.176E+01   -.114E+03 -.216E+01 -.205E+01   0.284E+02 0.148E+02 0.293E+00   -.416E-04 -.939E-04 0.243E-03
   0.323E+02 -.806E+02 0.406E+01   -.593E+02 0.978E+02 -.511E+01   0.270E+02 -.172E+02 0.105E+01   -.964E-04 0.102E-04 -.529E-04
   0.347E+02 -.742E+02 0.933E+01   -.620E+02 0.911E+02 -.123E+02   0.273E+02 -.169E+02 0.294E+01   0.606E-04 0.959E-05 0.659E-03
   0.323E+02 -.858E+02 0.391E+01   -.595E+02 0.103E+03 -.464E+01   0.272E+02 -.175E+02 0.745E+00   -.107E-03 -.893E-04 -.234E-04
   -.339E+02 0.836E+02 -.156E+01   0.611E+02 -.101E+03 0.107E+01   -.272E+02 0.176E+02 0.496E+00   -.170E-03 -.229E-04 0.303E-04
   -.530E+02 0.545E+02 -.218E+01   0.809E+02 -.682E+02 0.323E+01   -.279E+02 0.137E+02 -.107E+01   0.277E-03 0.114E-03 -.231E-03
   -.317E+02 0.803E+02 -.784E+00   0.588E+02 -.975E+02 0.792E+00   -.270E+02 0.172E+02 -.487E-02   -.742E-04 -.393E-04 0.135E-03
   0.552E+02 0.675E+02 -.296E+01   -.566E+02 -.996E+02 0.278E+01   0.142E+01 0.321E+02 0.186E+00   0.551E-04 0.870E-06 0.174E-04
   0.681E+02 0.713E+02 -.651E+01   -.710E+02 -.104E+03 0.690E+01   0.286E+01 0.323E+02 -.384E+00   -.612E-03 -.442E-03 0.959E-03
   0.559E+02 0.646E+02 -.330E+01   -.574E+02 -.967E+02 0.411E+01   0.149E+01 0.321E+02 -.791E+00   0.114E-04 -.131E-03 0.134E-03
   -.522E+02 -.669E+02 0.100E+02   0.536E+02 0.987E+02 -.122E+02   -.141E+01 -.319E+02 0.213E+01   -.103E-03 -.409E-04 -.359E-03
   -.432E+02 -.639E+02 0.162E+02   0.431E+02 0.953E+02 -.188E+02   0.469E-01 -.314E+02 0.264E+01   -.752E-04 -.809E-03 -.986E-03
   -.546E+02 -.684E+02 0.594E+01   0.560E+02 0.101E+03 -.685E+01   -.139E+01 -.321E+02 0.912E+00   0.113E-03 -.298E-04 -.542E-04
   -.116E+00 0.236E+00 0.296E+02   0.254E+00 0.147E+00 -.626E+02   -.139E+00 -.384E+00 0.329E+02   0.117E-04 -.935E-04 -.191E-03
   -.129E+02 -.294E+02 0.166E+02   0.207E+02 0.471E+02 -.431E+02   -.784E+01 -.177E+02 0.264E+02   0.117E-02 0.211E-02 -.354E-02
   0.209E+01 0.334E+01 0.470E+02   -.215E+01 -.313E+01 -.799E+02   0.624E-01 -.208E+00 0.329E+02   0.103E-03 0.469E-04 0.570E-03
   0.558E-01 -.966E+00 0.276E+02   0.480E+00 0.226E+01 -.603E+02   -.540E+00 -.130E+01 0.327E+02   -.398E-04 -.192E-03 0.353E-03
   0.330E+02 0.715E+02 -.630E+01   -.464E+02 -.109E+03 -.469E+01   0.134E+02 0.372E+02 0.109E+02   0.216E-02 0.489E-02 -.199E-02
   0.192E+00 0.332E+00 0.330E+02   -.225E+00 -.127E+00 -.659E+02   0.327E-01 -.205E+00 0.329E+02   0.227E-04 -.450E-04 -.295E-04
   0.106E+03 0.451E+02 0.104E+01   -.104E+03 -.459E+02 -.985E+00   -.191E+01 0.825E+00 -.493E-01   0.234E-04 -.135E-03 -.359E-03
   0.979E+02 0.330E+02 -.682E+01   -.959E+02 -.337E+02 0.633E+01   -.203E+01 0.669E+00 0.469E+00   -.320E-03 -.556E-03 0.138E-02
   0.112E+03 0.474E+02 0.161E+02   -.110E+03 -.482E+02 -.153E+02   -.183E+01 0.796E+00 -.761E+00   0.148E-03 0.584E-04 -.868E-03
   -.107E+03 -.474E+02 -.282E+01   0.105E+03 0.482E+02 0.241E+01   0.197E+01 -.777E+00 0.415E+00   0.145E-03 0.194E-04 -.268E-03
   -.108E+03 -.611E+02 -.284E+01   0.106E+03 0.602E+02 0.307E+01   0.265E+01 0.914E+00 -.251E+00   -.515E-03 -.838E-03 0.803E-03
   -.108E+03 -.472E+02 0.131E+02   0.106E+03 0.480E+02 -.126E+02   0.200E+01 -.779E+00 -.523E+00   0.141E-03 -.126E-03 -.200E-03
   -.961E+02 0.698E+02 0.253E+01   0.958E+02 -.677E+02 -.249E+01   0.336E+00 -.211E+01 -.405E-01   0.586E-04 0.415E-04 -.259E-03
   -.908E+02 0.598E+02 -.100E+02   0.906E+02 -.580E+02 0.889E+01   0.224E+00 -.176E+01 0.111E+01   -.109E-05 0.413E-03 0.474E-03
   -.976E+02 0.778E+02 0.226E+02   0.975E+02 -.757E+02 -.218E+02   0.104E+00 -.205E+01 -.767E+00   -.213E-04 0.966E-04 -.578E-03
   0.892E+02 -.732E+02 -.103E+01   -.889E+02 0.711E+02 0.787E+00   -.236E+00 0.212E+01 0.246E+00   -.250E-03 -.697E-04 -.317E-03
   0.115E+03 -.452E+02 -.188E+01   -.112E+03 0.433E+02 0.210E+01   -.277E+01 0.196E+01 -.216E+00   0.639E-04 0.467E-03 0.182E-03
   0.954E+02 -.697E+02 0.940E+01   -.951E+02 0.676E+02 -.890E+01   -.323E+00 0.211E+01 -.498E+00   -.802E-04 0.230E-04 -.578E-04
   -.109E+02 -.118E+03 0.359E+01   0.925E+01 0.117E+03 -.349E+01   0.162E+01 0.135E+01 -.966E-01   -.656E-04 0.895E-05 -.218E-03
   0.189E+01 -.108E+03 -.976E+01   -.304E+01 0.106E+03 0.896E+01   0.111E+01 0.147E+01 0.800E+00   0.402E-03 0.953E-05 0.396E-03
   -.806E+01 -.119E+03 0.264E+02   0.642E+01 0.118E+03 -.256E+02   0.164E+01 0.119E+01 -.832E+00   -.436E-04 0.543E-05 -.761E-03
   0.147E+02 0.112E+03 -.670E+01   -.130E+02 -.111E+03 0.622E+01   -.172E+01 -.129E+01 0.481E+00   -.152E-04 -.962E-04 -.233E-03
   -.386E+02 0.115E+03 -.127E+01   0.377E+02 -.112E+03 0.125E+01   0.884E+00 -.321E+01 0.163E-01   0.908E-03 0.298E-03 0.536E-03
   0.118E+02 0.117E+03 0.938E+01   -.102E+02 -.116E+03 -.889E+01   -.164E+01 -.131E+01 -.482E+00   0.302E-04 0.250E-04 0.599E-04
   0.257E+01 0.718E+01 -.652E+02   -.229E+01 -.714E+01 0.647E+02   -.289E+00 -.454E-01 0.469E+00   -.107E-03 -.222E-03 0.312E-03
   -.137E+02 0.665E+00 -.351E+02   0.134E+02 -.742E+00 0.359E+02   0.366E+00 0.588E-01 -.824E+00   0.428E-04 -.140E-03 -.130E-02
   0.197E+01 0.759E+00 -.496E+02   -.190E+01 -.748E+00 0.500E+02   -.620E-01 -.152E-01 -.380E+00   -.444E-04 -.826E-04 -.307E-05
   0.288E+01 0.152E+02 0.381E+02   -.276E+01 -.149E+02 -.389E+02   -.117E+00 -.345E+00 0.759E+00   0.947E-04 0.271E-04 -.944E-04
   0.319E+01 -.891E+01 0.664E+02   -.348E+01 0.892E+01 -.655E+02   0.283E+00 -.935E-02 -.924E+00   -.765E-04 -.221E-03 -.928E-03
   -.712E+00 -.573E+00 0.542E+02   0.717E+00 0.570E+00 -.541E+02   -.662E-02 0.356E-02 -.972E-01   0.306E-05 0.554E-04 -.171E-04
   0.475E+01 0.862E+00 -.623E+02   -.461E+01 -.872E+00 0.621E+02   -.141E+00 0.437E-02 0.213E+00   -.168E-06 -.366E-04 -.581E-03
   0.917E+01 -.200E+02 -.576E+02   -.948E+01 0.197E+02 0.569E+02   0.299E+00 0.276E+00 0.675E+00   0.873E-04 -.317E-03 0.201E-02
   0.307E+01 -.648E+00 -.398E+02   -.301E+01 0.643E+00 0.407E+02   -.536E-01 -.341E-02 -.893E+00   -.125E-03 0.590E-04 -.324E-03
   -.609E+01 0.348E+01 0.430E+02   0.604E+01 -.346E+01 -.435E+02   0.484E-01 -.252E-01 0.457E+00   -.976E-04 -.372E-04 -.549E-03
   -.146E+02 0.256E+02 0.364E+02   0.145E+02 -.254E+02 -.373E+02   0.267E-01 -.160E+00 0.943E+00   0.579E-05 -.425E-03 0.208E-02
   -.403E+01 -.141E+01 0.680E+02   0.392E+01 0.143E+01 -.674E+02   0.111E+00 -.220E-01 -.600E+00   0.677E-04 -.149E-03 -.447E-03
   0.103E+02 0.411E+02 0.643E+00   -.113E+02 -.404E+02 -.493E+00   0.101E+01 -.749E+00 -.149E+00   -.146E-04 0.563E-04 -.125E-03
   0.894E+01 0.341E+02 0.908E+01   -.101E+02 -.335E+02 -.903E+01   0.114E+01 -.605E+00 -.605E-01   -.457E-03 0.104E-03 0.948E-03
   0.849E+01 0.444E+02 -.368E+00   -.949E+01 -.436E+02 0.814E+00   0.100E+01 -.837E+00 -.443E+00   -.201E-03 0.222E-03 -.530E-03
   -.667E+01 -.431E+02 -.348E-03   0.766E+01 0.423E+02 -.137E+00   -.991E+00 0.840E+00 0.135E+00   0.846E-04 0.145E-03 -.158E-03
   -.200E+02 -.335E+02 -.372E+01   0.218E+02 0.324E+02 0.363E+01   -.180E+01 0.106E+01 0.918E-01   -.655E-03 0.178E-03 0.254E-03
   -.981E+01 -.411E+02 0.171E+01   0.108E+02 0.403E+02 -.132E+01   -.102E+01 0.778E+00 -.391E+00   -.445E-06 0.721E-04 -.926E-04
   -.410E+02 -.130E+02 0.708E+00   0.408E+02 0.117E+02 -.565E+00   0.169E+00 0.129E+01 -.140E+00   -.745E-06 0.411E-04 -.228E-03
   -.414E+02 -.134E+02 0.479E+01   0.412E+02 0.122E+02 -.519E+01   0.168E+00 0.123E+01 0.388E+00   0.316E-03 0.997E-04 0.661E-03
   -.436E+02 -.138E+02 -.749E+00   0.432E+02 0.126E+02 0.142E+01   0.325E+00 0.117E+01 -.660E+00   0.151E-03 -.370E-04 -.710E-03
   0.408E+02 0.143E+02 0.156E+01   -.405E+02 -.131E+02 -.156E+01   -.267E+00 -.126E+01 -.471E-03   0.545E-04 0.162E-03 -.198E-03
   0.490E+02 0.967E+00 -.131E+00   -.490E+02 0.118E+01 0.232E+00   -.749E-01 -.214E+01 -.109E+00   0.395E-03 -.157E-03 0.492E-03
   0.412E+02 0.123E+02 0.118E+01   -.410E+02 -.110E+02 -.849E+00   -.167E+00 -.130E+01 -.326E+00   -.265E-04 0.823E-05 0.890E-05
   0.315E+02 -.281E+02 -.105E+01   -.304E+02 0.286E+02 0.121E+01   -.114E+01 -.510E+00 -.160E+00   0.117E-03 0.491E-04 -.174E-03
   0.313E+02 -.254E+02 -.500E+01   -.306E+02 0.257E+02 0.451E+01   -.673E+00 -.283E+00 0.492E+00   0.255E-03 0.385E-03 0.404E-03
   0.320E+02 -.341E+02 0.264E+01   -.308E+02 0.345E+02 -.200E+01   -.120E+01 -.414E+00 -.639E+00   0.313E-04 0.786E-04 -.264E-03
   -.301E+02 0.281E+02 0.349E+00   0.288E+02 -.287E+02 -.466E+00   0.127E+01 0.598E+00 0.112E+00   0.108E-03 0.448E-04 -.807E-04
   -.191E+02 0.118E+02 0.921E+01   0.186E+02 -.128E+02 -.789E+01   0.528E+00 0.100E+01 -.131E+01   0.154E-03 0.382E-03 0.425E-03
   -.319E+02 0.288E+02 0.125E+01   0.307E+02 -.292E+02 -.796E+00   0.120E+01 0.473E+00 -.449E+00   0.541E-04 0.166E-04 -.128E-03
   0.120E+01 0.204E+01 -.749E+02   -.134E+01 -.233E+01 0.828E+02   0.135E+00 0.282E+00 -.784E+01   0.130E-04 -.499E-05 0.590E-04
   -.416E+01 -.141E+02 -.728E+02   0.517E+01 0.171E+02 0.802E+02   -.102E+01 -.298E+01 -.742E+01   0.103E-03 0.190E-03 -.502E-03
   -.108E+00 0.283E+00 -.753E+02   0.118E+00 -.325E+00 0.831E+02   -.107E-01 0.390E-01 -.785E+01   0.546E-05 -.680E-05 0.778E-05
   0.279E+00 0.796E+00 -.753E+02   -.318E+00 -.881E+00 0.831E+02   0.368E-01 0.828E-01 -.786E+01   0.631E-05 -.166E-04 -.590E-04
   -.953E+01 -.228E+02 0.460E+02   0.114E+02 0.279E+02 -.509E+02   -.180E+01 -.493E+01 0.492E+01   -.667E-05 -.145E-03 0.367E-03
   0.131E+00 0.963E+00 -.740E+02   -.133E+00 -.106E+01 0.818E+02   -.683E-03 0.925E-01 -.784E+01   0.109E-04 -.646E-05 -.798E-04
   0.130E+02 0.266E+02 -.634E+02   -.148E+02 -.306E+02 0.698E+02   0.186E+01 0.417E+01 -.639E+01   0.539E-05 -.673E-04 0.349E-03
 -----------------------------------------------------------------------------------------------
   -.250E+01 -.131E+02 -.126E+03   -.533E-12 0.579E-12 -.369E-12   0.250E+01 0.131E+02 0.126E+03   0.180E-02 -.502E-02 -.369E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84526      0.70593      0.42835        -0.001711     -0.000560      0.002296
      2.70178      0.61799      7.40196         0.017410      0.005604     -0.010464
      2.84673      0.68703     14.24609         0.002283     -0.003014      0.003936
      1.89772      7.54389      6.38427         0.002273     -0.005937     -0.005387
      2.05345      7.56834     13.26825         0.018056     -0.003154     -0.002743
      1.89450      7.55888     20.20812         0.004371     -0.001843      0.000980
      7.57106      2.12712      0.44192        -0.001228      0.000009      0.003101
      7.69118      2.08784      7.41389        -0.010771      0.004503     -0.007854
      7.49437      2.12561     14.27293        -0.011669      0.005690      0.004964
     -2.66321      6.12973      6.35721        -0.012683     -0.001262      0.001216
     -2.85828      6.22542     13.24015        -0.011653     -0.000933     -0.006291
     -2.71359      6.14301     20.19489        -0.004749      0.000596      0.000085
      3.95329      5.46718      0.42218        -0.002087     -0.005130      0.000081
      3.95017      5.39247      7.32845        -0.009675     -0.027076     -0.003706
      3.93329      5.37788     14.21907        -0.006200     -0.025372     -0.013905
      0.84073      2.93489      6.42772        -0.003776     -0.003380     -0.004092
      0.77473      2.72548     13.34337        -0.001296      0.027559      0.014077
      0.83847      2.89392     20.22321        -0.000761      0.004887      0.005053
      1.93818      7.62350      3.88858        -0.008672     -0.006659     -0.004416
      1.93436      7.55187     10.77755         0.018980      0.002849      0.000551
      1.92695      7.59209     17.70660        -0.004044     -0.002535      0.000781
      2.93120      0.74060      2.93073        -0.000370     -0.003453      0.002214
      3.01115      0.73676      9.88593         0.008420     -0.012575     -0.005159
      2.89939      0.69505     16.74803         0.005304     -0.010187      0.003741
     -2.71362      6.16289      3.85844         0.002319     -0.004393     -0.000005
     -2.72718      6.16957     10.75222        -0.017474      0.004880     -0.005340
     -2.73693      6.15107     17.69201         0.000721     -0.000196     -0.000383
      7.46944      2.16949      2.94140        -0.002877     -0.001881      0.002814
      7.34732      2.19987      9.88533        -0.004119     -0.009670     -0.005575
      7.45878      2.15924     16.77122        -0.001159      0.000478      0.004811
      0.83509      2.74284      3.92525        -0.004704     -0.004021     -0.001843
      0.75109      2.47200     10.89613        -0.000703     -0.052753      0.018346
      0.81991      2.81031     17.72456        -0.001584     -0.003920      0.004928
      3.96962      5.43253      2.92434        -0.001635      0.003715      0.000041
      3.96615      5.43465      9.83941         0.002280     -0.020773     -0.001918
      3.95355      5.43945     16.72830        -0.003173      0.016829     -0.011980
     -0.82963      4.04039      1.69501        -0.002857     -0.000173      0.003883
     -0.83598      4.03629      8.69258         0.000969     -0.009033      0.005935
     -0.85563      4.02293     15.50578        -0.007342      0.004431      0.004164
      5.64041      4.26908      5.10363        -0.003864     -0.002270     -0.002913
      5.65845      4.21739     12.00424         0.006444     -0.011235     -0.003500
      5.62552      4.25515     18.94159        -0.002798      0.001707     -0.001157
      1.72243      5.54496      1.68230        -0.002448     -0.003476      0.000677
      1.72196      5.56829      8.59733        -0.001960     -0.005061      0.002247
      1.71020      5.51790     15.48627        -0.003522     -0.009045     -0.007035
      3.06974      2.74844      5.15305        -0.003970     -0.003372     -0.003515
      3.03193      2.66133     12.06571        -0.005449     -0.030938      0.009597
      3.06915      2.75557     18.94714        -0.001753     -0.002126      0.004278
     -0.84757      7.01192      1.65937        -0.000751     -0.001944     -0.000676
     -0.83228      7.00272      8.58150         0.015137     -0.001775     -0.012780
     -0.86581      6.97714     15.46749         0.006133     -0.006193     -0.004720
      5.67437      1.31141      5.17441        -0.001871     -0.005856     -0.001135
      5.65867      1.25145     12.06403         0.008794     -0.004631      0.004556
      5.64482      1.28782     18.96382         0.000341     -0.002779      0.005215
      5.04066      1.05040      1.62051        -0.001190     -0.001830      0.000529
      4.99300      1.06436      8.41936         0.009012      0.000742     -0.001139
      5.02669      1.01730     15.45143         0.002880     -0.004290      0.004266
     -0.24027      7.27819      5.11566        -0.003710     -0.004861      0.004096
     -0.14822      7.18733     12.11849         0.014485     -0.005833     -0.001850
     -0.24366      7.24892     18.93036         0.000043     -0.002697      0.006857
      6.16257      3.85216      1.62606        -0.002272     -0.001191      0.002910
      6.16624      3.84526      8.45480        -0.002922     -0.000800      0.003686
      6.13601      3.85591     15.46992        -0.006945      0.001773      0.012824
     -1.34883      4.43083      5.08474        -0.003878     -0.002403      0.007166
     -1.37424      4.53874     12.08810        -0.000090      0.008305     -0.013104
     -1.36685      4.44382     18.93236        -0.001943     -0.000466      0.002531
      3.16389      3.42157      1.66113        -0.000131     -0.001649      0.005696
      3.10241      3.40692      8.62935        -0.012933     -0.013632      0.007735
      3.14440      3.38888     15.51356         0.001734     -0.005150      0.019360
      1.62547      4.86850      5.05286        -0.004189     -0.003495     -0.002509
      1.52907      4.69649     11.94849         0.006442     -0.020506     -0.040933
      1.62799      4.87824     18.90932         0.001069     -0.000724     -0.001638
      0.01373      0.01424      1.90533        -0.001014     -0.001170     -0.000047
      4.71700      8.17085      8.87141         0.005812      0.016143     -0.080812
      4.76802      8.27614     15.73481        -0.000014      0.000369      0.013231
      0.01064     -0.00392      5.37570        -0.004714     -0.005172      0.003280
      9.58874      0.09014     12.07276         0.032260      0.081068     -0.037431
      0.00622      0.01081     19.16711        -0.000336      0.000185     -0.000299
      1.20497      2.08553      1.67254        -0.000325     -0.002007      0.002286
      1.12352      1.99620      8.56824         0.005202      0.002743     -0.018643
      1.20054      2.05435     15.57057         0.003189     -0.006291      0.009017
      3.57983      6.20863      5.09195        -0.003432     -0.006022      0.000035
      3.50741      6.03006     12.04205         0.009564      0.003921     -0.015468
      3.58485      6.20865     18.95362         0.000848     -0.001716     -0.000477
      7.17218      0.01590      1.65970        -0.001063     -0.001457      0.001075
      7.11049      0.01504      8.52268         0.002703     -0.008962     -0.010509
      7.16681      0.00400     15.52959         0.002454     -0.000264      0.004390
      2.39205      0.01528      5.09025        -0.003672     -0.004150      0.001777
      2.64639     -0.01119     12.03966         0.003768     -0.003559     -0.001164
      2.40057      0.00532     18.96072         0.000322     -0.002027      0.003830
     -3.57066      6.21403      1.64835        -0.001557     -0.001604      0.001659
     -3.51099      6.19151      8.48325        -0.035416     -0.006501     -0.003350
      5.96107      6.21557     15.50877        -0.001426      0.000717      0.000656
     -1.18765      2.06604      5.10817        -0.004105     -0.003709      0.002192
      8.00953      2.29285     12.06406        -0.037887      0.003582      0.001597
     -1.19197      2.08305     18.97124        -0.000513     -0.000040      0.004831
      0.03288      5.49933      6.82669        -0.003046     -0.006397     -0.000233
      0.02255      5.45938     13.82667         0.005125     -0.018442     -0.005390
      0.01855      5.51770     20.69005         0.000290     -0.004548      0.002830
      4.73967      2.85620      6.79205        -0.004056     -0.003378     -0.000733
      4.73728      2.77049     13.79485        -0.004987     -0.001114      0.008977
      4.77317      2.78363     20.66499        -0.001357      0.001098      0.003986
      4.80098      2.75550      3.38351        -0.000765     -0.005291      0.001651
      4.75984      2.71770     10.25352        -0.003870     -0.009149     -0.002637
      4.79176      2.74569     17.25774         0.001421     -0.008115      0.006808
     -0.00182      5.56192      3.36430        -0.004569     -0.000031      0.001922
     -0.00442      5.58696     10.27666        -0.003591      0.006127     -0.008789
     -0.01108      5.52810     17.23507        -0.000460      0.000637      0.000386
      3.68742      0.27005      1.65897        -0.000764     -0.001608      0.000410
      3.66489      0.25453      8.55908         0.009936     -0.001982     -0.008332
      3.67387      0.23731     15.48747         0.004545     -0.005434      0.003133
      1.11796      8.04882      5.13646        -0.003028     -0.003751     -0.002560
      1.18744      8.00095     12.05989         0.014293     -0.003257      0.001161
      1.10967      8.02921     18.95695         0.000143     -0.001811      0.003596
      7.51393      3.06923      1.67621        -0.001733     -0.001001      0.002485
      7.50971      3.06617      8.59941        -0.004681     -0.004089     -0.001624
      7.48003      3.06434     15.51682        -0.007187      0.002118      0.008265
     -2.69289      5.22511      5.09467        -0.005610     -0.002929      0.001316
     -2.75634      5.27921     12.02073        -0.006240      0.000383     -0.007127
     -2.71887      5.22704     18.94419        -0.003022     -0.000527      0.000138
      3.16705      4.98405      1.67367        -0.001391     -0.001748      0.000406
      3.15028      4.96931      8.59127        -0.005681     -0.016055      0.002445
      3.15264      4.95039     15.50002        -0.001201     -0.005837     -0.002082
      1.62221      3.30760      5.13542        -0.002880     -0.004320     -0.004868
      1.55546      3.13655     12.06707         0.000399     -0.016479      0.005883
      1.62455      3.31680     18.95636         0.000724     -0.000719      0.003526
     -4.78202      8.23276      6.35349        -0.007889     -0.006829      0.002400
      0.16984      0.48034     12.96617        -0.004791      0.018886      0.003825
      0.00754      0.00561     20.14615        -0.001279     -0.002999      0.000051
      0.00920      0.00355      2.88360        -0.002396     -0.002660      0.000059
      0.29558      0.80811     11.41457         0.060774      0.167678      0.047291
      4.76837      8.26528     16.71446        -0.003428     -0.006376      0.011943
      4.48599      7.65133      9.66740         0.073268      0.181423      0.035264
 -----------------------------------------------------------------------------------
    total drift:                                0.000685     -0.002350     -0.002798


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.57220323 eV

  energy  without entropy=     -941.57220323  energy(sigma->0) =     -941.57220323
 
 d Force = 0.5294931E-02[ 0.525E-02, 0.534E-02]  d Energy = 0.5302231E-02-0.730E-05
 d Force =-0.4590639E+00[-0.461E+00,-0.458E+00]  d Ewald  =-0.4590626E+00-0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.77221     -4.39577     -0.29267
     -4.39577    -51.18188     -0.92438
     -0.29267     -0.92438    -48.93882
  FORCES: max atom, RMS     0.198811    0.029235
  FORCE total and by dimension    0.337154    0.181423
  Stress total and by dimension   86.219764   51.181885
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.548E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3514
 eigenvalue spectrum of G is  3.3514


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61466.60 KBytes
  max/ min on nodes  :       5755.45       4784.97

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.20: real time   10.25


----------------------------------------- Iteration   68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6875328E-02  (-0.1717938E+00)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8752078 magnetization 

 Broyden mixing:
  rms(total) = 0.28344E-01    rms(broyden)= 0.28100E-01
  rms(prec ) = 0.28888E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.43746783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90613753
  PAW double counting   =    101761.22994355  -101757.52515410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.76280880
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57907861 eV

  energy without entropy =     -941.57907861  energy(sigma->0) =     -941.57907861


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3698711E-02  (-0.4218612E-02)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8752363 magnetization 

 Broyden mixing:
  rms(total) = 0.14840E-01    rms(broyden)= 0.14799E-01
  rms(prec ) = 0.15430E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9694
  0.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.47952973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.90847170
  PAW double counting   =    101762.96481360  -101759.25900911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.72779483
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58277732 eV

  energy without entropy =     -941.58277732  energy(sigma->0) =     -941.58277732


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  5138
 total energy-change (2. order) : 0.3280626E-03  (-0.1152269E-03)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8750914 magnetization 

 Broyden mixing:
  rms(total) = 0.90936E-02    rms(broyden)= 0.90890E-02
  rms(prec ) = 0.94696E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6388
  1.0120  2.2655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.51872742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91047166
  PAW double counting   =    101762.85117785  -101759.14432430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.69131810
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58244925 eV

  energy without entropy =     -941.58244925  energy(sigma->0) =     -941.58244925


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4255
 total energy-change (2. order) : 0.3221883E-04  (-0.9520588E-04)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8749393 magnetization 

 Broyden mixing:
  rms(total) = 0.26398E-02    rms(broyden)= 0.26361E-02
  rms(prec ) = 0.28036E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4063
  2.2719  0.9735  0.9735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.56425613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91241562
  PAW double counting   =    101762.42597699  -101758.71714792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.64967665
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58241704 eV

  energy without entropy =     -941.58241704  energy(sigma->0) =     -941.58241704


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  6054
 total energy-change (2. order) : 0.2650650E-04  (-0.5645052E-05)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8748900 magnetization 

 Broyden mixing:
  rms(total) = 0.10738E-02    rms(broyden)= 0.10732E-02
  rms(prec ) = 0.11357E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  2.3384  1.1469  1.1469  0.9354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.56385427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91238639
  PAW double counting   =    101762.37490748  -101758.66584304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.65025814
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58239053 eV

  energy without entropy =     -941.58239053  energy(sigma->0) =     -941.58239053


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5732
 total energy-change (2. order) :-0.3636524E-07  (-0.2290253E-05)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8749140 magnetization 

 Broyden mixing:
  rms(total) = 0.48319E-03    rms(broyden)= 0.48266E-03
  rms(prec ) = 0.51325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  2.5215  1.0076  1.0814  1.3899  1.3899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.56281402
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91230700
  PAW double counting   =    101762.29302509  -101758.58346938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.65171030
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58239057 eV

  energy without entropy =     -941.58239057  energy(sigma->0) =     -941.58239057


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   68(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4869
 total energy-change (2. order) :-0.5967304E-06  (-0.8985233E-06)
 number of electron     863.9999993 magnetization 
 augmentation part      122.8749140 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49550.05812943
  -Hartree energ DENC   =    -17307.56521015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.91244343
  PAW double counting   =    101762.27909557  -101758.56909585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.64989521
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.58239116 eV

  energy without entropy =     -941.58239116  energy(sigma->0) =     -941.58239116


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2401       2 -71.5608       3 -71.5851       4 -71.3422       5 -71.8426
       6 -71.2550       7 -71.2280       8 -71.5347       9 -71.6496      10 -71.3556
      11 -71.7468      12 -71.2556      13 -71.2414      14 -71.5035      15 -71.6348
      16 -71.3197      17 -71.8281      18 -71.2563      19 -71.2924      20 -71.8327
      21 -71.3386      22 -71.2133      23 -71.6096      24 -71.4646      25 -71.3220
      26 -71.7646      27 -71.3281      28 -71.2041      29 -71.6712      30 -71.4841
      31 -71.2863      32 -72.0532      33 -71.3571      34 -71.2115      35 -71.6241
      36 -71.4756      37 -71.4500      38 -71.8065      39 -71.7820      40 -71.5647
      41 -72.0783      42 -71.5284      43 -71.4513      44 -71.7322      45 -71.8007
      46 -71.5711      47 -72.0274      48 -71.5346      49 -71.4596      50 -71.8026
      51 -71.7579      52 -71.5334      53 -72.1433      54 -71.5273      55 -71.4340
      56 -71.7865      57 -71.7250      58 -71.5129      59 -72.1860      60 -71.5042
      61 -71.4223      62 -71.7777      63 -71.7361      64 -71.5265      65 -72.1009
      66 -71.5036      67 -71.4313      68 -71.7155      69 -71.7543      70 -71.5291
      71 -72.1428      72 -71.5102      73 -70.9049      74 -71.2358      75 -71.1837
      76 -70.9996      77 -74.2788      78 -70.9725      79 -44.3146      80 -44.8187
      81 -44.5121      82 -44.4196      83 -45.2556      84 -44.3995      85 -44.3110
      86 -44.5903      87 -44.5801      88 -44.4195      89 -44.9922      90 -44.3744
      91 -44.3072      92 -44.6517      93 -44.5990      94 -44.4153      95 -45.1098
      96 -44.3725      97 -44.8669      98 -45.0583      99 -44.6497     100 -44.6819
     101 -45.0435     102 -44.5735     103 -44.6841     104 -45.1292     105 -44.7929
     106 -44.5788     107 -44.9940     108 -44.7362     109 -86.2708     110 -86.6188
     111 -86.5664     112 -86.3567     113 -86.9214     114 -86.3417     115 -86.2640
     116 -86.6286     117 -86.5908     118 -86.3728     119 -86.8495     120 -86.3398
     121 -86.2695     122 -86.5851     123 -86.5970     124 -86.3651     125 -86.9610
     126 -86.3485     127 -35.7113     128 -37.9537     129 -35.6835     130 -35.6341
     131 -37.3937     132 -35.8718     133 -36.0768
 
 
 
 E-fermi :   2.2768     XC(G=0): -10.0035     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3731      2.00000
      2     -36.2583      2.00000
      3     -36.2364      2.00000
      4     -36.1808      2.00000
      5     -36.1601      2.00000
      6     -36.1372      2.00000
      7     -36.1182      2.00000
      8     -35.9730      2.00000
      9     -35.9299      2.00000
     10     -35.9063      2.00000
     11     -35.8546      2.00000
     12     -35.8132      2.00000
     13     -35.7905      2.00000
     14     -35.7789      2.00000
     15     -35.7616      2.00000
     16     -35.7232      2.00000
     17     -35.7209      2.00000
     18     -35.7070      2.00000
     19     -35.6979      2.00000
     20     -35.6921      2.00000
     21     -35.6461      2.00000
     22     -35.5445      2.00000
     23     -35.5420      2.00000
     24     -35.5377      2.00000
     25     -35.5234      2.00000
     26     -35.5002      2.00000
     27     -35.4977      2.00000
     28     -35.4385      2.00000
     29     -35.4351      2.00000
     30     -35.4319      2.00000
     31     -19.0442      2.00000
     32     -18.6537      2.00000
     33     -18.5729      2.00000
     34     -18.4926      2.00000
     35     -18.3575      2.00000
     36     -18.3274      2.00000
     37     -18.3174      2.00000
     38     -18.2784      2.00000
     39     -18.2361      2.00000
     40     -18.2170      2.00000
     41     -18.0988      2.00000
     42     -18.0767      2.00000
     43     -18.0460      2.00000
     44     -18.0350      2.00000
     45     -18.0168      2.00000
     46     -18.0134      2.00000
     47     -17.9655      2.00000
     48     -17.8867      2.00000
     49     -17.8817      2.00000
     50     -17.6903      2.00000
     51     -17.6028      2.00000
     52     -17.5467      2.00000
     53     -17.5128      2.00000
     54     -17.5097      2.00000
     55     -17.4459      2.00000
     56     -17.4336      2.00000
     57     -17.3990      2.00000
     58     -17.3649      2.00000
     59     -17.3608      2.00000
     60     -17.3561      2.00000
     61     -17.3129      2.00000
     62     -17.2977      2.00000
     63     -17.2851      2.00000
     64     -17.2693      2.00000
     65     -17.2451      2.00000
     66     -17.2175      2.00000
     67     -17.2028      2.00000
     68     -17.1947      2.00000
     69     -17.1912      2.00000
     70     -17.1697      2.00000
     71     -17.1566      2.00000
     72     -17.1391      2.00000
     73     -17.1101      2.00000
     74     -17.1067      2.00000
     75     -17.0775      2.00000
     76     -17.0698      2.00000
     77     -17.0610      2.00000
     78     -17.0541      2.00000
     79     -17.0488      2.00000
     80     -17.0458      2.00000
     81     -17.0251      2.00000
     82     -17.0140      2.00000
     83     -17.0114      2.00000
     84     -16.9980      2.00000
     85     -16.9787      2.00000
     86     -16.9683      2.00000
     87     -16.9621      2.00000
     88     -16.9490      2.00000
     89     -16.9435      2.00000
     90     -16.9396      2.00000
     91     -16.9230      2.00000
     92     -16.9065      2.00000
     93     -16.9035      2.00000
     94     -16.8910      2.00000
     95     -16.8807      2.00000
     96     -16.8688      2.00000
     97     -16.8596      2.00000
     98     -16.8570      2.00000
     99     -16.8429      2.00000
    100     -16.8343      2.00000
    101     -16.8303      2.00000
    102     -16.8217      2.00000
    103     -16.8173      2.00000
    104     -16.7963      2.00000
    105     -16.7806      2.00000
    106     -16.7746      2.00000
    107     -16.7652      2.00000
    108     -16.7620      2.00000
    109     -16.7566      2.00000
    110     -16.7451      2.00000
    111     -16.7311      2.00000
    112     -16.7147      2.00000
    113     -16.6980      2.00000
    114     -16.6921      2.00000
    115     -16.6904      2.00000
    116     -16.6790      2.00000
    117     -16.6747      2.00000
    118     -16.6728      2.00000
    119     -16.6631      2.00000
    120     -16.6580      2.00000
    121     -16.6403      2.00000
    122     -16.6306      2.00000
    123     -16.6023      2.00000
    124     -16.5986      2.00000
    125     -16.5773      2.00000
    126     -16.5725      2.00000
    127     -16.5614      2.00000
    128     -16.5589      2.00000
    129     -16.5489      2.00000
    130     -16.5430      2.00000
    131     -16.5400      2.00000
    132     -16.4707      2.00000
    133     -16.4653      2.00000
    134     -16.4477      2.00000
    135     -16.4305      2.00000
    136     -16.4277      2.00000
    137     -16.4024      2.00000
    138     -16.3496      2.00000
    139     -16.3438      2.00000
    140     -15.7743      2.00000
    141     -15.7122      2.00000
    142     -15.6928      2.00000
    143     -15.6791      2.00000
    144     -15.5801      2.00000
    145     -15.5195      2.00000
    146     -15.4827      2.00000
    147     -15.4682      2.00000
    148     -15.4181      2.00000
    149     -15.4089      2.00000
    150     -15.3899      2.00000
    151     -15.3735      2.00000
    152     -15.3675      2.00000
    153     -15.3595      2.00000
    154     -15.3504      2.00000
    155     -15.3072      2.00000
    156     -15.2812      2.00000
    157     -15.2749      2.00000
    158     -15.2394      2.00000
    159     -15.2289      2.00000
    160     -15.1999      2.00000
    161     -15.1992      2.00000
    162     -15.1865      2.00000
    163     -15.1795      2.00000
    164     -15.1771      2.00000
    165     -15.1645      2.00000
    166     -15.1541      2.00000
    167     -15.1445      2.00000
    168     -15.1324      2.00000
    169     -15.1248      2.00000
    170     -15.0938      2.00000
    171     -15.0877      2.00000
    172     -15.0685      2.00000
    173     -15.0597      2.00000
    174     -15.0579      2.00000
    175     -15.0221      2.00000
    176     -14.9843      2.00000
    177     -14.9731      2.00000
    178     -14.9680      2.00000
    179     -14.9572      2.00000
    180     -14.9520      2.00000
    181     -14.9425      2.00000
    182     -14.9350      2.00000
    183     -14.9316      2.00000
    184     -14.9303      2.00000
    185     -14.8941      2.00000
    186     -14.8543      2.00000
    187     -14.8535      2.00000
    188     -14.8390      2.00000
    189     -14.8347      2.00000
    190     -14.8274      2.00000
    191     -14.7936      2.00000
    192     -14.7614      2.00000
    193     -14.7572      2.00000
    194     -14.7441      2.00000
    195     -14.7299      2.00000
    196     -14.5684      2.00000
    197     -14.5389      2.00000
    198     -14.4537      2.00000
    199      -6.6846      2.00000
    200      -5.5275      2.00000
    201      -5.2887      2.00000
    202      -5.2164      2.00000
    203      -5.1614      2.00000
    204      -5.1174      2.00000
    205      -4.9845      2.00000
    206      -4.9531      2.00000
    207      -4.9429      2.00000
    208      -4.9252      2.00000
    209      -4.9113      2.00000
    210      -4.8155      2.00000
    211      -4.7368      2.00000
    212      -4.7304      2.00000
    213      -4.6804      2.00000
    214      -4.6703      2.00000
    215      -4.6447      2.00000
    216      -4.5906      2.00000
    217      -4.5873      2.00000
    218      -3.6575      2.00000
    219      -3.3588      2.00000
    220      -3.3249      2.00000
    221      -3.2299      2.00000
    222      -3.1712      2.00000
    223      -3.0876      2.00000
    224      -3.0809      2.00000
    225      -3.0686      2.00000
    226      -3.0596      2.00000
    227      -3.0287      2.00000
    228      -3.0114      2.00000
    229      -2.9597      2.00000
    230      -2.9361      2.00000
    231      -2.9113      2.00000
    232      -2.8957      2.00000
    233      -2.8643      2.00000
    234      -2.8513      2.00000
    235      -2.8386      2.00000
    236      -2.8358      2.00000
    237      -2.8194      2.00000
    238      -2.8117      2.00000
    239      -2.7912      2.00000
    240      -2.7833      2.00000
    241      -2.7592      2.00000
    242      -2.7472      2.00000
    243      -2.7291      2.00000
    244      -2.7157      2.00000
    245      -2.6646      2.00000
    246      -2.6618      2.00000
    247      -2.6502      2.00000
    248      -2.6350      2.00000
    249      -2.6282      2.00000
    250      -2.6137      2.00000
    251      -2.6028      2.00000
    252      -2.5655      2.00000
    253      -2.5559      2.00000
    254      -2.5335      2.00000
    255      -2.5299      2.00000
    256      -2.5217      2.00000
    257      -2.4731      2.00000
    258      -2.4608      2.00000
    259      -2.4476      2.00000
    260      -2.4410      2.00000
    261      -2.3666      2.00000
    262      -2.3575      2.00000
    263      -2.3512      2.00000
    264      -2.3478      2.00000
    265      -2.3327      2.00000
    266      -2.3158      2.00000
    267      -2.2955      2.00000
    268      -2.2891      2.00000
    269      -2.2863      2.00000
    270      -2.2076      2.00000
    271      -2.1962      2.00000
    272      -2.1906      2.00000
    273      -2.1670      2.00000
    274      -2.1658      2.00000
    275      -2.1078      2.00000
    276      -1.9568      2.00000
    277      -1.6479      2.00000
    278      -1.6227      2.00000
    279      -1.3452      2.00000
    280      -1.2710      2.00000
    281      -1.1140      2.00000
    282      -1.0911      2.00000
    283      -1.0374      2.00000
    284      -1.0040      2.00000
    285      -0.9341      2.00000
    286      -0.9003      2.00000
    287      -0.8812      2.00000
    288      -0.8571      2.00000
    289      -0.8390      2.00000
    290      -0.8202      2.00000
    291      -0.7663      2.00000
    292      -0.7562      2.00000
    293      -0.7278      2.00000
    294      -0.7041      2.00000
    295      -0.6917      2.00000
    296      -0.6706      2.00000
    297      -0.6370      2.00000
    298      -0.6227      2.00000
    299      -0.6046      2.00000
    300      -0.5941      2.00000
    301      -0.5845      2.00000
    302      -0.5734      2.00000
    303      -0.5364      2.00000
    304      -0.5239      2.00000
    305      -0.5187      2.00000
    306      -0.5118      2.00000
    307      -0.4541      2.00000
    308      -0.4339      2.00000
    309      -0.4236      2.00000
    310      -0.4150      2.00000
    311      -0.4104      2.00000
    312      -0.3990      2.00000
    313      -0.3986      2.00000
    314      -0.3790      2.00000
    315      -0.3675      2.00000
    316      -0.3548      2.00000
    317      -0.3069      2.00000
    318      -0.2914      2.00000
    319      -0.2802      2.00000
    320      -0.2756      2.00000
    321      -0.2499      2.00000
    322      -0.2434      2.00000
    323      -0.2368      2.00000
    324      -0.2336      2.00000
    325      -0.1799      2.00000
    326      -0.1777      2.00000
    327      -0.1549      2.00000
    328      -0.1294      2.00000
    329      -0.1101      2.00000
    330      -0.1030      2.00000
    331      -0.0972      2.00000
    332      -0.0899      2.00000
    333      -0.0762      2.00000
    334      -0.0716      2.00000
    335      -0.0358      2.00000
    336      -0.0016      2.00000
    337       0.0047      2.00000
    338       0.0150      2.00000
    339       0.0881      2.00000
    340       0.1089      2.00000
    341       0.1135      2.00000
    342       0.1250      2.00000
    343       0.1416      2.00000
    344       0.1563      2.00000
    345       0.1932      2.00000
    346       0.2075      2.00000
    347       0.2192      2.00000
    348       0.2327      2.00000
    349       0.2545      2.00000
    350       0.2626      2.00000
    351       0.2752      2.00000
    352       0.2885      2.00000
    353       0.3038      2.00000
    354       0.3175      2.00000
    355       0.3700      2.00000
    356       0.3728      2.00000
    357       0.4021      2.00000
    358       0.4041      2.00000
    359       0.4191      2.00000
    360       0.4309      2.00000
    361       0.4435      2.00000
    362       0.4491      2.00000
    363       0.5194      2.00000
    364       0.5212      2.00000
    365       0.5690      2.00000
    366       0.6478      2.00000
    367       0.6504      2.00000
    368       0.7536      2.00000
    369       0.7768      2.00000
    370       0.8455      2.00000
    371       0.8791      2.00000
    372       0.8893      2.00000
    373       0.9221      2.00000
    374       0.9537      2.00000
    375       0.9807      2.00000
    376       0.9994      2.00000
    377       1.0236      2.00000
    378       1.0350      2.00000
    379       1.0404      2.00000
    380       1.0832      2.00000
    381       1.1032      2.00000
    382       1.1214      2.00000
    383       1.1347      2.00000
    384       1.1524      2.00000
    385       1.1584      2.00000
    386       1.1652      2.00000
    387       1.2091      2.00000
    388       1.2225      2.00000
    389       1.2363      2.00000
    390       1.2466      2.00000
    391       1.2549      2.00000
    392       1.2705      2.00000
    393       1.2824      2.00000
    394       1.2867      2.00000
    395       1.3296      2.00000
    396       1.3449      2.00000
    397       1.3742      2.00000
    398       1.3956      2.00000
    399       1.4237      2.00000
    400       1.4355      2.00000
    401       1.4418      2.00000
    402       1.4586      2.00000
    403       1.4683      2.00000
    404       1.4726      2.00000
    405       1.4783      2.00000
    406       1.4981      2.00000
    407       1.5052      2.00000
    408       1.5388      2.00000
    409       1.5614      2.00000
    410       1.5668      2.00000
    411       1.5754      2.00000
    412       1.5860      2.00000
    413       1.5994      2.00000
    414       1.6063      2.00000
    415       1.6479      2.00000
    416       1.6505      2.00000
    417       1.6620      2.00000
    418       1.6874      2.00000
    419       1.7120      2.00000
    420       1.7410      2.00000
    421       1.7514      2.00000
    422       1.7807      2.00000
    423       1.8015      2.00000
    424       1.8166      2.00000
    425       1.8286      2.00000
    426       1.8786      2.00000
    427       1.9110      2.00000
    428       1.9137      2.00000
    429       1.9211      2.00000
    430       1.9895      2.00000
    431       1.9920      2.00000
    432       2.0091      2.00000
    433       6.8187      0.00000
    434       7.6022      0.00000
    435       7.7376      0.00000
    436       8.0549      0.00000
    437       8.1357      0.00000
    438       8.1830      0.00000
    439       8.2075      0.00000
    440       8.4042      0.00000
    441       8.4655      0.00000
    442       8.5044      0.00000
    443       8.5398      0.00000
    444       8.5433      0.00000
    445       8.5498      0.00000
    446       8.5673      0.00000
    447       8.5985      0.00000
    448       8.6343      0.00000
    449       8.6658      0.00000
    450       8.6779      0.00000
    451       8.7163      0.00000
    452       8.7453      0.00000
    453       8.7578      0.00000
    454       8.7711      0.00000
    455       8.8392      0.00000
    456       8.8508      0.00000
    457       8.8559      0.00000
    458       8.8855      0.00000
    459       8.9150      0.00000
    460       8.9349      0.00000
    461       8.9393      0.00000
    462       8.9475      0.00000
    463       8.9527      0.00000
    464       8.9714      0.00000
    465       8.9884      0.00000
    466       9.0045      0.00000
    467       9.0326      0.00000
    468       9.0683      0.00000
    469       9.1066      0.00000
    470       9.1408      0.00000
    471       9.1474      0.00000
    472       9.1529      0.00000
    473       9.1715      0.00000
    474       9.2013      0.00000
    475       9.2154      0.00000
    476       9.2239      0.00000
    477       9.2588      0.00000
    478       9.2717      0.00000
    479       9.2849      0.00000
    480       9.2878      0.00000
    481       9.3066      0.00000
    482       9.3129      0.00000
    483       9.3297      0.00000
    484       9.3373      0.00000
    485       9.3655      0.00000
    486       9.3805      0.00000
    487       9.4034      0.00000
    488       9.4361      0.00000
    489       9.4404      0.00000
    490       9.4483      0.00000
    491       9.4614      0.00000
    492       9.4772      0.00000
    493       9.4926      0.00000
    494       9.4962      0.00000
    495       9.5144      0.00000
    496       9.5190      0.00000
    497       9.5330      0.00000
    498       9.5498      0.00000
    499       9.5865      0.00000
    500       9.5952      0.00000
    501       9.6002      0.00000
    502       9.6243      0.00000
    503       9.6297      0.00000
    504       9.6479      0.00000
    505       9.6624      0.00000
    506       9.6649      0.00000
    507       9.6779      0.00000
    508       9.6953      0.00000
    509       9.7075      0.00000
    510       9.7310      0.00000
    511       9.7442      0.00000
    512       9.7525      0.00000
    513       9.7654      0.00000
    514       9.7733      0.00000
    515       9.7957      0.00000
    516       9.8060      0.00000
    517       9.8137      0.00000
    518       9.8369      0.00000
    519       9.8513      0.00000
    520       9.8574      0.00000
    521       9.8739      0.00000
    522       9.8946      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3731      2.00000
      2     -36.2583      2.00000
      3     -36.2364      2.00000
      4     -36.1808      2.00000
      5     -36.1601      2.00000
      6     -36.1372      2.00000
      7     -36.1182      2.00000
      8     -35.9730      2.00000
      9     -35.9299      2.00000
     10     -35.9063      2.00000
     11     -35.8545      2.00000
     12     -35.8132      2.00000
     13     -35.7905      2.00000
     14     -35.7789      2.00000
     15     -35.7616      2.00000
     16     -35.7232      2.00000
     17     -35.7209      2.00000
     18     -35.7070      2.00000
     19     -35.6979      2.00000
     20     -35.6921      2.00000
     21     -35.6461      2.00000
     22     -35.5445      2.00000
     23     -35.5420      2.00000
     24     -35.5377      2.00000
     25     -35.5234      2.00000
     26     -35.5002      2.00000
     27     -35.4977      2.00000
     28     -35.4386      2.00000
     29     -35.4351      2.00000
     30     -35.4319      2.00000
     31     -19.0594      2.00000
     32     -18.6825      2.00000
     33     -18.5349      2.00000
     34     -18.4511      2.00000
     35     -18.3809      2.00000
     36     -18.3380      2.00000
     37     -18.3158      2.00000
     38     -18.2676      2.00000
     39     -18.2336      2.00000
     40     -18.1945      2.00000
     41     -18.1156      2.00000
     42     -18.0998      2.00000
     43     -18.0548      2.00000
     44     -18.0356      2.00000
     45     -18.0100      2.00000
     46     -17.9959      2.00000
     47     -17.9769      2.00000
     48     -17.9072      2.00000
     49     -17.8545      2.00000
     50     -17.6466      2.00000
     51     -17.6433      2.00000
     52     -17.5296      2.00000
     53     -17.5057      2.00000
     54     -17.5005      2.00000
     55     -17.4655      2.00000
     56     -17.4487      2.00000
     57     -17.3904      2.00000
     58     -17.3760      2.00000
     59     -17.3437      2.00000
     60     -17.3343      2.00000
     61     -17.3245      2.00000
     62     -17.3015      2.00000
     63     -17.2855      2.00000
     64     -17.2481      2.00000
     65     -17.2285      2.00000
     66     -17.2221      2.00000
     67     -17.2060      2.00000
     68     -17.1962      2.00000
     69     -17.1858      2.00000
     70     -17.1696      2.00000
     71     -17.1591      2.00000
     72     -17.1556      2.00000
     73     -17.1259      2.00000
     74     -17.1054      2.00000
     75     -17.0876      2.00000
     76     -17.0820      2.00000
     77     -17.0644      2.00000
     78     -17.0524      2.00000
     79     -17.0506      2.00000
     80     -17.0383      2.00000
     81     -17.0222      2.00000
     82     -17.0172      2.00000
     83     -17.0123      2.00000
     84     -16.9943      2.00000
     85     -16.9829      2.00000
     86     -16.9752      2.00000
     87     -16.9718      2.00000
     88     -16.9556      2.00000
     89     -16.9470      2.00000
     90     -16.9362      2.00000
     91     -16.9253      2.00000
     92     -16.9160      2.00000
     93     -16.9046      2.00000
     94     -16.8918      2.00000
     95     -16.8873      2.00000
     96     -16.8673      2.00000
     97     -16.8613      2.00000
     98     -16.8519      2.00000
     99     -16.8446      2.00000
    100     -16.8403      2.00000
    101     -16.8175      2.00000
    102     -16.8152      2.00000
    103     -16.8099      2.00000
    104     -16.7953      2.00000
    105     -16.7806      2.00000
    106     -16.7709      2.00000
    107     -16.7679      2.00000
    108     -16.7621      2.00000
    109     -16.7507      2.00000
    110     -16.7437      2.00000
    111     -16.7347      2.00000
    112     -16.7150      2.00000
    113     -16.7112      2.00000
    114     -16.7044      2.00000
    115     -16.6976      2.00000
    116     -16.6938      2.00000
    117     -16.6800      2.00000
    118     -16.6746      2.00000
    119     -16.6559      2.00000
    120     -16.6367      2.00000
    121     -16.6272      2.00000
    122     -16.6201      2.00000
    123     -16.6012      2.00000
    124     -16.5883      2.00000
    125     -16.5839      2.00000
    126     -16.5773      2.00000
    127     -16.5724      2.00000
    128     -16.5567      2.00000
    129     -16.5491      2.00000
    130     -16.5423      2.00000
    131     -16.5331      2.00000
    132     -16.4887      2.00000
    133     -16.4699      2.00000
    134     -16.4399      2.00000
    135     -16.4321      2.00000
    136     -16.4079      2.00000
    137     -16.3971      2.00000
    138     -16.3659      2.00000
    139     -16.3418      2.00000
    140     -15.7788      2.00000
    141     -15.7245      2.00000
    142     -15.6946      2.00000
    143     -15.6380      2.00000
    144     -15.5650      2.00000
    145     -15.5100      2.00000
    146     -15.4945      2.00000
    147     -15.4718      2.00000
    148     -15.4540      2.00000
    149     -15.4119      2.00000
    150     -15.3850      2.00000
    151     -15.3770      2.00000
    152     -15.3637      2.00000
    153     -15.3535      2.00000
    154     -15.3373      2.00000
    155     -15.3024      2.00000
    156     -15.2927      2.00000
    157     -15.2815      2.00000
    158     -15.2442      2.00000
    159     -15.2216      2.00000
    160     -15.2114      2.00000
    161     -15.2072      2.00000
    162     -15.1986      2.00000
    163     -15.1882      2.00000
    164     -15.1779      2.00000
    165     -15.1727      2.00000
    166     -15.1664      2.00000
    167     -15.1483      2.00000
    168     -15.1374      2.00000
    169     -15.1135      2.00000
    170     -15.0937      2.00000
    171     -15.0751      2.00000
    172     -15.0708      2.00000
    173     -15.0510      2.00000
    174     -15.0413      2.00000
    175     -15.0325      2.00000
    176     -15.0127      2.00000
    177     -15.0028      2.00000
    178     -14.9851      2.00000
    179     -14.9778      2.00000
    180     -14.9574      2.00000
    181     -14.9319      2.00000
    182     -14.9205      2.00000
    183     -14.9149      2.00000
    184     -14.8959      2.00000
    185     -14.8840      2.00000
    186     -14.8670      2.00000
    187     -14.8555      2.00000
    188     -14.8460      2.00000
    189     -14.8238      2.00000
    190     -14.7949      2.00000
    191     -14.7912      2.00000
    192     -14.7701      2.00000
    193     -14.7547      2.00000
    194     -14.7305      2.00000
    195     -14.7171      2.00000
    196     -14.5556      2.00000
    197     -14.5290      2.00000
    198     -14.4573      2.00000
    199      -6.6864      2.00000
    200      -5.4471      2.00000
    201      -5.3320      2.00000
    202      -5.2354      2.00000
    203      -5.0907      2.00000
    204      -5.0775      2.00000
    205      -4.9992      2.00000
    206      -4.9788      2.00000
    207      -4.9544      2.00000
    208      -4.9317      2.00000
    209      -4.8818      2.00000
    210      -4.8009      2.00000
    211      -4.7916      2.00000
    212      -4.7475      2.00000
    213      -4.7017      2.00000
    214      -4.6776      2.00000
    215      -4.6624      2.00000
    216      -4.6027      2.00000
    217      -4.5355      2.00000
    218      -3.7839      2.00000
    219      -3.4462      2.00000
    220      -3.3932      2.00000
    221      -3.2707      2.00000
    222      -3.1982      2.00000
    223      -3.1447      2.00000
    224      -3.1126      2.00000
    225      -3.1024      2.00000
    226      -3.0861      2.00000
    227      -3.0516      2.00000
    228      -3.0162      2.00000
    229      -2.9831      2.00000
    230      -2.9654      2.00000
    231      -2.9560      2.00000
    232      -2.9395      2.00000
    233      -2.9332      2.00000
    234      -2.9065      2.00000
    235      -2.8613      2.00000
    236      -2.8232      2.00000
    237      -2.7912      2.00000
    238      -2.7792      2.00000
    239      -2.7737      2.00000
    240      -2.7590      2.00000
    241      -2.7337      2.00000
    242      -2.7261      2.00000
    243      -2.7221      2.00000
    244      -2.7014      2.00000
    245      -2.6875      2.00000
    246      -2.6726      2.00000
    247      -2.6581      2.00000
    248      -2.6325      2.00000
    249      -2.6243      2.00000
    250      -2.5919      2.00000
    251      -2.5873      2.00000
    252      -2.5770      2.00000
    253      -2.5673      2.00000
    254      -2.5385      2.00000
    255      -2.5134      2.00000
    256      -2.4918      2.00000
    257      -2.4805      2.00000
    258      -2.4453      2.00000
    259      -2.4374      2.00000
    260      -2.4028      2.00000
    261      -2.3835      2.00000
    262      -2.3716      2.00000
    263      -2.3413      2.00000
    264      -2.3365      2.00000
    265      -2.2853      2.00000
    266      -2.2703      2.00000
    267      -2.2500      2.00000
    268      -2.2185      2.00000
    269      -2.1991      2.00000
    270      -2.1957      2.00000
    271      -2.1752      2.00000
    272      -2.1457      2.00000
    273      -2.1192      2.00000
    274      -2.0848      2.00000
    275      -2.0360      2.00000
    276      -1.9553      2.00000
    277      -1.6454      2.00000
    278      -1.6413      2.00000
    279      -1.2082      2.00000
    280      -1.1257      2.00000
    281      -1.0870      2.00000
    282      -1.0719      2.00000
    283      -0.9895      2.00000
    284      -0.9857      2.00000
    285      -0.9583      2.00000
    286      -0.8613      2.00000
    287      -0.8480      2.00000
    288      -0.8353      2.00000
    289      -0.7966      2.00000
    290      -0.7802      2.00000
    291      -0.7609      2.00000
    292      -0.7385      2.00000
    293      -0.7263      2.00000
    294      -0.7109      2.00000
    295      -0.6922      2.00000
    296      -0.6770      2.00000
    297      -0.6615      2.00000
    298      -0.6440      2.00000
    299      -0.6145      2.00000
    300      -0.6101      2.00000
    301      -0.5943      2.00000
    302      -0.5610      2.00000
    303      -0.5519      2.00000
    304      -0.5433      2.00000
    305      -0.5186      2.00000
    306      -0.4916      2.00000
    307      -0.4675      2.00000
    308      -0.4633      2.00000
    309      -0.4425      2.00000
    310      -0.4256      2.00000
    311      -0.3965      2.00000
    312      -0.3734      2.00000
    313      -0.3654      2.00000
    314      -0.3623      2.00000
    315      -0.3469      2.00000
    316      -0.3331      2.00000
    317      -0.3042      2.00000
    318      -0.3000      2.00000
    319      -0.2908      2.00000
    320      -0.2841      2.00000
    321      -0.2595      2.00000
    322      -0.2364      2.00000
    323      -0.2272      2.00000
    324      -0.2232      2.00000
    325      -0.2170      2.00000
    326      -0.1986      2.00000
    327      -0.1778      2.00000
    328      -0.1595      2.00000
    329      -0.1504      2.00000
    330      -0.1329      2.00000
    331      -0.1182      2.00000
    332      -0.1138      2.00000
    333      -0.0759      2.00000
    334      -0.0668      2.00000
    335      -0.0490      2.00000
    336      -0.0122      2.00000
    337       0.0092      2.00000
    338       0.0143      2.00000
    339       0.0372      2.00000
    340       0.0441      2.00000
    341       0.0650      2.00000
    342       0.0852      2.00000
    343       0.0924      2.00000
    344       0.1189      2.00000
    345       0.1528      2.00000
    346       0.1724      2.00000
    347       0.2020      2.00000
    348       0.2176      2.00000
    349       0.2351      2.00000
    350       0.2378      2.00000
    351       0.2587      2.00000
    352       0.2801      2.00000
    353       0.3051      2.00000
    354       0.3340      2.00000
    355       0.3463      2.00000
    356       0.3776      2.00000
    357       0.4131      2.00000
    358       0.4248      2.00000
    359       0.4618      2.00000
    360       0.4748      2.00000
    361       0.4881      2.00000
    362       0.5314      2.00000
    363       0.5497      2.00000
    364       0.5616      2.00000
    365       0.6507      2.00000
    366       0.6800      2.00000
    367       0.6973      2.00000
    368       0.7125      2.00000
    369       0.7201      2.00000
    370       0.7834      2.00000
    371       0.8428      2.00000
    372       0.8726      2.00000
    373       0.9214      2.00000
    374       0.9483      2.00000
    375       0.9834      2.00000
    376       1.0149      2.00000
    377       1.0551      2.00000
    378       1.0749      2.00000
    379       1.0985      2.00000
    380       1.1015      2.00000
    381       1.1135      2.00000
    382       1.1263      2.00000
    383       1.1550      2.00000
    384       1.1637      2.00000
    385       1.2017      2.00000
    386       1.2158      2.00000
    387       1.2260      2.00000
    388       1.2478      2.00000
    389       1.2559      2.00000
    390       1.2582      2.00000
    391       1.2780      2.00000
    392       1.2871      2.00000
    393       1.2954      2.00000
    394       1.3187      2.00000
    395       1.3356      2.00000
    396       1.3510      2.00000
    397       1.3687      2.00000
    398       1.3869      2.00000
    399       1.4002      2.00000
    400       1.4142      2.00000
    401       1.4197      2.00000
    402       1.4399      2.00000
    403       1.4493      2.00000
    404       1.4695      2.00000
    405       1.4775      2.00000
    406       1.4840      2.00000
    407       1.4908      2.00000
    408       1.5114      2.00000
    409       1.5142      2.00000
    410       1.5433      2.00000
    411       1.5529      2.00000
    412       1.5705      2.00000
    413       1.6010      2.00000
    414       1.6019      2.00000
    415       1.6157      2.00000
    416       1.6274      2.00000
    417       1.6405      2.00000
    418       1.6529      2.00000
    419       1.6932      2.00000
    420       1.7025      2.00000
    421       1.7161      2.00000
    422       1.7423      2.00000
    423       1.7668      2.00000
    424       1.7816      2.00000
    425       1.7955      2.00000
    426       1.8153      2.00000
    427       1.8348      2.00000
    428       1.8784      2.00000
    429       1.9332      2.00000
    430       1.9639      2.00000
    431       1.9922      2.00000
    432       2.0449      2.00000
    433       7.2526      0.00000
    434       7.9347      0.00000
    435       7.9937      0.00000
    436       8.0762      0.00000
    437       8.0880      0.00000
    438       8.1692      0.00000
    439       8.2337      0.00000
    440       8.3430      0.00000
    441       8.3757      0.00000
    442       8.4480      0.00000
    443       8.4671      0.00000
    444       8.5189      0.00000
    445       8.5621      0.00000
    446       8.5785      0.00000
    447       8.5934      0.00000
    448       8.6079      0.00000
    449       8.6475      0.00000
    450       8.6854      0.00000
    451       8.7034      0.00000
    452       8.7324      0.00000
    453       8.7688      0.00000
    454       8.7977      0.00000
    455       8.8173      0.00000
    456       8.8318      0.00000
    457       8.8613      0.00000
    458       8.8791      0.00000
    459       8.9028      0.00000
    460       8.9169      0.00000
    461       8.9348      0.00000
    462       8.9782      0.00000
    463       8.9981      0.00000
    464       9.0128      0.00000
    465       9.0209      0.00000
    466       9.0372      0.00000
    467       9.0740      0.00000
    468       9.0944      0.00000
    469       9.1026      0.00000
    470       9.1245      0.00000
    471       9.1504      0.00000
    472       9.1612      0.00000
    473       9.1831      0.00000
    474       9.1944      0.00000
    475       9.2052      0.00000
    476       9.2176      0.00000
    477       9.2254      0.00000
    478       9.2573      0.00000
    479       9.2618      0.00000
    480       9.2703      0.00000
    481       9.2953      0.00000
    482       9.3117      0.00000
    483       9.3197      0.00000
    484       9.3348      0.00000
    485       9.3655      0.00000
    486       9.3741      0.00000
    487       9.3911      0.00000
    488       9.4035      0.00000
    489       9.4096      0.00000
    490       9.4119      0.00000
    491       9.4223      0.00000
    492       9.4391      0.00000
    493       9.4642      0.00000
    494       9.4675      0.00000
    495       9.4970      0.00000
    496       9.5174      0.00000
    497       9.5251      0.00000
    498       9.5394      0.00000
    499       9.5548      0.00000
    500       9.5635      0.00000
    501       9.5737      0.00000
    502       9.5985      0.00000
    503       9.6049      0.00000
    504       9.6138      0.00000
    505       9.6188      0.00000
    506       9.6453      0.00000
    507       9.6576      0.00000
    508       9.6656      0.00000
    509       9.6758      0.00000
    510       9.6919      0.00000
    511       9.6936      0.00000
    512       9.7059      0.00000
    513       9.7122      0.00000
    514       9.7285      0.00000
    515       9.7688      0.00000
    516       9.7832      0.00000
    517       9.8093      0.00000
    518       9.8131      0.00000
    519       9.8269      0.00000
    520       9.8421      0.00000
    521       9.8492      0.00000
    522       9.8826      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3731      2.00000
      2     -36.2583      2.00000
      3     -36.2364      2.00000
      4     -36.1808      2.00000
      5     -36.1601      2.00000
      6     -36.1372      2.00000
      7     -36.1182      2.00000
      8     -35.9730      2.00000
      9     -35.9299      2.00000
     10     -35.9063      2.00000
     11     -35.8545      2.00000
     12     -35.8132      2.00000
     13     -35.7905      2.00000
     14     -35.7789      2.00000
     15     -35.7616      2.00000
     16     -35.7232      2.00000
     17     -35.7209      2.00000
     18     -35.7070      2.00000
     19     -35.6979      2.00000
     20     -35.6921      2.00000
     21     -35.6461      2.00000
     22     -35.5445      2.00000
     23     -35.5420      2.00000
     24     -35.5376      2.00000
     25     -35.5234      2.00000
     26     -35.5002      2.00000
     27     -35.4977      2.00000
     28     -35.4386      2.00000
     29     -35.4351      2.00000
     30     -35.4319      2.00000
     31     -19.0581      2.00000
     32     -18.6702      2.00000
     33     -18.5692      2.00000
     34     -18.4334      2.00000
     35     -18.3740      2.00000
     36     -18.3385      2.00000
     37     -18.3277      2.00000
     38     -18.2590      2.00000
     39     -18.2334      2.00000
     40     -18.1971      2.00000
     41     -18.1228      2.00000
     42     -18.0997      2.00000
     43     -18.0461      2.00000
     44     -18.0289      2.00000
     45     -18.0125      2.00000
     46     -17.9926      2.00000
     47     -17.9806      2.00000
     48     -17.9181      2.00000
     49     -17.8499      2.00000
     50     -17.6319      2.00000
     51     -17.6248      2.00000
     52     -17.5677      2.00000
     53     -17.5055      2.00000
     54     -17.4729      2.00000
     55     -17.4502      2.00000
     56     -17.4408      2.00000
     57     -17.4117      2.00000
     58     -17.3928      2.00000
     59     -17.3569      2.00000
     60     -17.3385      2.00000
     61     -17.3209      2.00000
     62     -17.3062      2.00000
     63     -17.2655      2.00000
     64     -17.2456      2.00000
     65     -17.2413      2.00000
     66     -17.2246      2.00000
     67     -17.2131      2.00000
     68     -17.1989      2.00000
     69     -17.1904      2.00000
     70     -17.1767      2.00000
     71     -17.1707      2.00000
     72     -17.1341      2.00000
     73     -17.1189      2.00000
     74     -17.0998      2.00000
     75     -17.0870      2.00000
     76     -17.0719      2.00000
     77     -17.0650      2.00000
     78     -17.0485      2.00000
     79     -17.0466      2.00000
     80     -17.0391      2.00000
     81     -17.0295      2.00000
     82     -17.0165      2.00000
     83     -17.0056      2.00000
     84     -16.9966      2.00000
     85     -16.9864      2.00000
     86     -16.9763      2.00000
     87     -16.9706      2.00000
     88     -16.9657      2.00000
     89     -16.9513      2.00000
     90     -16.9398      2.00000
     91     -16.9340      2.00000
     92     -16.9230      2.00000
     93     -16.8928      2.00000
     94     -16.8858      2.00000
     95     -16.8755      2.00000
     96     -16.8717      2.00000
     97     -16.8597      2.00000
     98     -16.8502      2.00000
     99     -16.8430      2.00000
    100     -16.8303      2.00000
    101     -16.8224      2.00000
    102     -16.8157      2.00000
    103     -16.7981      2.00000
    104     -16.7962      2.00000
    105     -16.7851      2.00000
    106     -16.7826      2.00000
    107     -16.7707      2.00000
    108     -16.7603      2.00000
    109     -16.7568      2.00000
    110     -16.7443      2.00000
    111     -16.7409      2.00000
    112     -16.7288      2.00000
    113     -16.7101      2.00000
    114     -16.7006      2.00000
    115     -16.6969      2.00000
    116     -16.6940      2.00000
    117     -16.6812      2.00000
    118     -16.6633      2.00000
    119     -16.6546      2.00000
    120     -16.6365      2.00000
    121     -16.6261      2.00000
    122     -16.6189      2.00000
    123     -16.5998      2.00000
    124     -16.5916      2.00000
    125     -16.5809      2.00000
    126     -16.5732      2.00000
    127     -16.5696      2.00000
    128     -16.5557      2.00000
    129     -16.5491      2.00000
    130     -16.5429      2.00000
    131     -16.5308      2.00000
    132     -16.4923      2.00000
    133     -16.4705      2.00000
    134     -16.4423      2.00000
    135     -16.4334      2.00000
    136     -16.4039      2.00000
    137     -16.3967      2.00000
    138     -16.3694      2.00000
    139     -16.3394      2.00000
    140     -15.7651      2.00000
    141     -15.7139      2.00000
    142     -15.6888      2.00000
    143     -15.6485      2.00000
    144     -15.5703      2.00000
    145     -15.5163      2.00000
    146     -15.5121      2.00000
    147     -15.4817      2.00000
    148     -15.4232      2.00000
    149     -15.4105      2.00000
    150     -15.3911      2.00000
    151     -15.3871      2.00000
    152     -15.3726      2.00000
    153     -15.3491      2.00000
    154     -15.3293      2.00000
    155     -15.3181      2.00000
    156     -15.2903      2.00000
    157     -15.2721      2.00000
    158     -15.2435      2.00000
    159     -15.2287      2.00000
    160     -15.2201      2.00000
    161     -15.1967      2.00000
    162     -15.1941      2.00000
    163     -15.1812      2.00000
    164     -15.1787      2.00000
    165     -15.1739      2.00000
    166     -15.1649      2.00000
    167     -15.1557      2.00000
    168     -15.1367      2.00000
    169     -15.1112      2.00000
    170     -15.0981      2.00000
    171     -15.0821      2.00000
    172     -15.0681      2.00000
    173     -15.0507      2.00000
    174     -15.0428      2.00000
    175     -15.0270      2.00000
    176     -15.0055      2.00000
    177     -14.9984      2.00000
    178     -14.9889      2.00000
    179     -14.9742      2.00000
    180     -14.9565      2.00000
    181     -14.9344      2.00000
    182     -14.9234      2.00000
    183     -14.9097      2.00000
    184     -14.8969      2.00000
    185     -14.8905      2.00000
    186     -14.8661      2.00000
    187     -14.8551      2.00000
    188     -14.8414      2.00000
    189     -14.8296      2.00000
    190     -14.7929      2.00000
    191     -14.7895      2.00000
    192     -14.7670      2.00000
    193     -14.7597      2.00000
    194     -14.7304      2.00000
    195     -14.7169      2.00000
    196     -14.5562      2.00000
    197     -14.5288      2.00000
    198     -14.4572      2.00000
    199      -6.6859      2.00000
    200      -5.4260      2.00000
    201      -5.3146      2.00000
    202      -5.2861      2.00000
    203      -5.0972      2.00000
    204      -5.0699      2.00000
    205      -4.9993      2.00000
    206      -4.9603      2.00000
    207      -4.9562      2.00000
    208      -4.9348      2.00000
    209      -4.8823      2.00000
    210      -4.8007      2.00000
    211      -4.7908      2.00000
    212      -4.7477      2.00000
    213      -4.6991      2.00000
    214      -4.6749      2.00000
    215      -4.6655      2.00000
    216      -4.6051      2.00000
    217      -4.5361      2.00000
    218      -3.7091      2.00000
    219      -3.5067      2.00000
    220      -3.3900      2.00000
    221      -3.2728      2.00000
    222      -3.2436      2.00000
    223      -3.1565      2.00000
    224      -3.1354      2.00000
    225      -3.0907      2.00000
    226      -3.0748      2.00000
    227      -3.0417      2.00000
    228      -3.0119      2.00000
    229      -2.9870      2.00000
    230      -2.9785      2.00000
    231      -2.9670      2.00000
    232      -2.9583      2.00000
    233      -2.9132      2.00000
    234      -2.8938      2.00000
    235      -2.8732      2.00000
    236      -2.8165      2.00000
    237      -2.8001      2.00000
    238      -2.7897      2.00000
    239      -2.7611      2.00000
    240      -2.7357      2.00000
    241      -2.7312      2.00000
    242      -2.7225      2.00000
    243      -2.7158      2.00000
    244      -2.7018      2.00000
    245      -2.6960      2.00000
    246      -2.6834      2.00000
    247      -2.6581      2.00000
    248      -2.6474      2.00000
    249      -2.6195      2.00000
    250      -2.5969      2.00000
    251      -2.5920      2.00000
    252      -2.5610      2.00000
    253      -2.5527      2.00000
    254      -2.5428      2.00000
    255      -2.5138      2.00000
    256      -2.4970      2.00000
    257      -2.4754      2.00000
    258      -2.4445      2.00000
    259      -2.4376      2.00000
    260      -2.3936      2.00000
    261      -2.3871      2.00000
    262      -2.3750      2.00000
    263      -2.3387      2.00000
    264      -2.3321      2.00000
    265      -2.2976      2.00000
    266      -2.2743      2.00000
    267      -2.2347      2.00000
    268      -2.2131      2.00000
    269      -2.2058      2.00000
    270      -2.1784      2.00000
    271      -2.1736      2.00000
    272      -2.1409      2.00000
    273      -2.1214      2.00000
    274      -2.0868      2.00000
    275      -2.0352      2.00000
    276      -1.9557      2.00000
    277      -1.6411      2.00000
    278      -1.6157      2.00000
    279      -1.2053      2.00000
    280      -1.1543      2.00000
    281      -1.0947      2.00000
    282      -1.0772      2.00000
    283      -0.9987      2.00000
    284      -0.9678      2.00000
    285      -0.9393      2.00000
    286      -0.8935      2.00000
    287      -0.8534      2.00000
    288      -0.8317      2.00000
    289      -0.7959      2.00000
    290      -0.7836      2.00000
    291      -0.7539      2.00000
    292      -0.7297      2.00000
    293      -0.7274      2.00000
    294      -0.7209      2.00000
    295      -0.6859      2.00000
    296      -0.6680      2.00000
    297      -0.6544      2.00000
    298      -0.6463      2.00000
    299      -0.6303      2.00000
    300      -0.6169      2.00000
    301      -0.5911      2.00000
    302      -0.5637      2.00000
    303      -0.5456      2.00000
    304      -0.5372      2.00000
    305      -0.5341      2.00000
    306      -0.4931      2.00000
    307      -0.4779      2.00000
    308      -0.4575      2.00000
    309      -0.4481      2.00000
    310      -0.4240      2.00000
    311      -0.3914      2.00000
    312      -0.3889      2.00000
    313      -0.3766      2.00000
    314      -0.3597      2.00000
    315      -0.3391      2.00000
    316      -0.3213      2.00000
    317      -0.3089      2.00000
    318      -0.2967      2.00000
    319      -0.2863      2.00000
    320      -0.2706      2.00000
    321      -0.2639      2.00000
    322      -0.2421      2.00000
    323      -0.2325      2.00000
    324      -0.2257      2.00000
    325      -0.2083      2.00000
    326      -0.2039      2.00000
    327      -0.1740      2.00000
    328      -0.1564      2.00000
    329      -0.1477      2.00000
    330      -0.1358      2.00000
    331      -0.1145      2.00000
    332      -0.1027      2.00000
    333      -0.0770      2.00000
    334      -0.0652      2.00000
    335      -0.0340      2.00000
    336      -0.0107      2.00000
    337      -0.0033      2.00000
    338       0.0137      2.00000
    339       0.0324      2.00000
    340       0.0480      2.00000
    341       0.0665      2.00000
    342       0.0730      2.00000
    343       0.0810      2.00000
    344       0.1379      2.00000
    345       0.1596      2.00000
    346       0.1653      2.00000
    347       0.1972      2.00000
    348       0.2133      2.00000
    349       0.2285      2.00000
    350       0.2498      2.00000
    351       0.2552      2.00000
    352       0.2800      2.00000
    353       0.3087      2.00000
    354       0.3347      2.00000
    355       0.3401      2.00000
    356       0.3865      2.00000
    357       0.4058      2.00000
    358       0.4293      2.00000
    359       0.4508      2.00000
    360       0.4814      2.00000
    361       0.4891      2.00000
    362       0.5181      2.00000
    363       0.5510      2.00000
    364       0.5623      2.00000
    365       0.6465      2.00000
    366       0.6810      2.00000
    367       0.6958      2.00000
    368       0.7167      2.00000
    369       0.7249      2.00000
    370       0.7842      2.00000
    371       0.8654      2.00000
    372       0.8985      2.00000
    373       0.9289      2.00000
    374       0.9472      2.00000
    375       0.9884      2.00000
    376       1.0115      2.00000
    377       1.0472      2.00000
    378       1.0660      2.00000
    379       1.0838      2.00000
    380       1.0999      2.00000
    381       1.1125      2.00000
    382       1.1322      2.00000
    383       1.1627      2.00000
    384       1.1670      2.00000
    385       1.1840      2.00000
    386       1.2088      2.00000
    387       1.2340      2.00000
    388       1.2444      2.00000
    389       1.2515      2.00000
    390       1.2559      2.00000
    391       1.2732      2.00000
    392       1.2903      2.00000
    393       1.3067      2.00000
    394       1.3324      2.00000
    395       1.3417      2.00000
    396       1.3465      2.00000
    397       1.3706      2.00000
    398       1.3827      2.00000
    399       1.4041      2.00000
    400       1.4163      2.00000
    401       1.4222      2.00000
    402       1.4378      2.00000
    403       1.4434      2.00000
    404       1.4577      2.00000
    405       1.4676      2.00000
    406       1.4841      2.00000
    407       1.4942      2.00000
    408       1.5027      2.00000
    409       1.5181      2.00000
    410       1.5280      2.00000
    411       1.5553      2.00000
    412       1.5785      2.00000
    413       1.5896      2.00000
    414       1.6131      2.00000
    415       1.6165      2.00000
    416       1.6221      2.00000
    417       1.6398      2.00000
    418       1.6687      2.00000
    419       1.6878      2.00000
    420       1.7077      2.00000
    421       1.7218      2.00000
    422       1.7437      2.00000
    423       1.7583      2.00000
    424       1.7860      2.00000
    425       1.8033      2.00000
    426       1.8153      2.00000
    427       1.8335      2.00000
    428       1.8783      2.00000
    429       1.9312      2.00000
    430       1.9651      2.00000
    431       1.9929      2.00000
    432       2.0434      2.00000
    433       7.2640      0.00000
    434       7.8732      0.00000
    435       8.0100      0.00000
    436       8.0832      0.00000
    437       8.1168      0.00000
    438       8.1264      0.00000
    439       8.2784      0.00000
    440       8.3431      0.00000
    441       8.3740      0.00000
    442       8.4505      0.00000
    443       8.4629      0.00000
    444       8.5101      0.00000
    445       8.5128      0.00000
    446       8.5707      0.00000
    447       8.6208      0.00000
    448       8.6325      0.00000
    449       8.6637      0.00000
    450       8.6927      0.00000
    451       8.7434      0.00000
    452       8.7473      0.00000
    453       8.7578      0.00000
    454       8.7914      0.00000
    455       8.8191      0.00000
    456       8.8399      0.00000
    457       8.8785      0.00000
    458       8.8894      0.00000
    459       8.9104      0.00000
    460       8.9279      0.00000
    461       8.9361      0.00000
    462       8.9582      0.00000
    463       8.9690      0.00000
    464       9.0161      0.00000
    465       9.0252      0.00000
    466       9.0344      0.00000
    467       9.0602      0.00000
    468       9.0885      0.00000
    469       9.0980      0.00000
    470       9.1216      0.00000
    471       9.1391      0.00000
    472       9.1484      0.00000
    473       9.1622      0.00000
    474       9.1775      0.00000
    475       9.1950      0.00000
    476       9.2105      0.00000
    477       9.2264      0.00000
    478       9.2357      0.00000
    479       9.2655      0.00000
    480       9.2771      0.00000
    481       9.2994      0.00000
    482       9.3150      0.00000
    483       9.3258      0.00000
    484       9.3375      0.00000
    485       9.3533      0.00000
    486       9.3635      0.00000
    487       9.3727      0.00000
    488       9.3795      0.00000
    489       9.4026      0.00000
    490       9.4217      0.00000
    491       9.4373      0.00000
    492       9.4426      0.00000
    493       9.4602      0.00000
    494       9.4879      0.00000
    495       9.5082      0.00000
    496       9.5203      0.00000
    497       9.5308      0.00000
    498       9.5422      0.00000
    499       9.5481      0.00000
    500       9.5580      0.00000
    501       9.5766      0.00000
    502       9.5920      0.00000
    503       9.5996      0.00000
    504       9.6082      0.00000
    505       9.6244      0.00000
    506       9.6370      0.00000
    507       9.6507      0.00000
    508       9.6564      0.00000
    509       9.6776      0.00000
    510       9.6882      0.00000
    511       9.6954      0.00000
    512       9.7177      0.00000
    513       9.7244      0.00000
    514       9.7460      0.00000
    515       9.7534      0.00000
    516       9.7571      0.00000
    517       9.8100      0.00000
    518       9.8233      0.00000
    519       9.8372      0.00000
    520       9.8484      0.00000
    521       9.8613      0.00000
    522       9.8746      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3731      2.00000
      2     -36.2583      2.00000
      3     -36.2364      2.00000
      4     -36.1808      2.00000
      5     -36.1601      2.00000
      6     -36.1372      2.00000
      7     -36.1182      2.00000
      8     -35.9730      2.00000
      9     -35.9299      2.00000
     10     -35.9063      2.00000
     11     -35.8545      2.00000
     12     -35.8132      2.00000
     13     -35.7905      2.00000
     14     -35.7789      2.00000
     15     -35.7616      2.00000
     16     -35.7232      2.00000
     17     -35.7209      2.00000
     18     -35.7070      2.00000
     19     -35.6979      2.00000
     20     -35.6921      2.00000
     21     -35.6461      2.00000
     22     -35.5445      2.00000
     23     -35.5420      2.00000
     24     -35.5377      2.00000
     25     -35.5234      2.00000
     26     -35.5002      2.00000
     27     -35.4977      2.00000
     28     -35.4386      2.00000
     29     -35.4351      2.00000
     30     -35.4319      2.00000
     31     -19.0529      2.00000
     32     -18.6628      2.00000
     33     -18.5811      2.00000
     34     -18.4373      2.00000
     35     -18.3847      2.00000
     36     -18.3468      2.00000
     37     -18.2937      2.00000
     38     -18.2820      2.00000
     39     -18.2202      2.00000
     40     -18.2099      2.00000
     41     -18.1245      2.00000
     42     -18.0979      2.00000
     43     -18.0364      2.00000
     44     -18.0330      2.00000
     45     -18.0177      2.00000
     46     -18.0012      2.00000
     47     -17.9803      2.00000
     48     -17.9123      2.00000
     49     -17.8502      2.00000
     50     -17.6625      2.00000
     51     -17.5838      2.00000
     52     -17.5294      2.00000
     53     -17.5047      2.00000
     54     -17.4923      2.00000
     55     -17.4644      2.00000
     56     -17.4402      2.00000
     57     -17.3992      2.00000
     58     -17.3803      2.00000
     59     -17.3533      2.00000
     60     -17.3374      2.00000
     61     -17.3296      2.00000
     62     -17.3106      2.00000
     63     -17.2913      2.00000
     64     -17.2476      2.00000
     65     -17.2256      2.00000
     66     -17.2157      2.00000
     67     -17.2056      2.00000
     68     -17.1989      2.00000
     69     -17.1841      2.00000
     70     -17.1773      2.00000
     71     -17.1673      2.00000
     72     -17.1492      2.00000
     73     -17.1313      2.00000
     74     -17.1088      2.00000
     75     -17.1028      2.00000
     76     -17.0849      2.00000
     77     -17.0666      2.00000
     78     -17.0493      2.00000
     79     -17.0419      2.00000
     80     -17.0340      2.00000
     81     -17.0231      2.00000
     82     -17.0149      2.00000
     83     -17.0022      2.00000
     84     -16.9869      2.00000
     85     -16.9817      2.00000
     86     -16.9713      2.00000
     87     -16.9641      2.00000
     88     -16.9625      2.00000
     89     -16.9488      2.00000
     90     -16.9411      2.00000
     91     -16.9294      2.00000
     92     -16.9209      2.00000
     93     -16.9072      2.00000
     94     -16.8979      2.00000
     95     -16.8870      2.00000
     96     -16.8710      2.00000
     97     -16.8639      2.00000
     98     -16.8496      2.00000
     99     -16.8402      2.00000
    100     -16.8305      2.00000
    101     -16.8216      2.00000
    102     -16.8163      2.00000
    103     -16.7981      2.00000
    104     -16.7913      2.00000
    105     -16.7835      2.00000
    106     -16.7762      2.00000
    107     -16.7703      2.00000
    108     -16.7662      2.00000
    109     -16.7468      2.00000
    110     -16.7414      2.00000
    111     -16.7318      2.00000
    112     -16.7298      2.00000
    113     -16.7112      2.00000
    114     -16.7038      2.00000
    115     -16.7004      2.00000
    116     -16.6874      2.00000
    117     -16.6753      2.00000
    118     -16.6733      2.00000
    119     -16.6559      2.00000
    120     -16.6421      2.00000
    121     -16.6237      2.00000
    122     -16.6195      2.00000
    123     -16.6012      2.00000
    124     -16.5910      2.00000
    125     -16.5866      2.00000
    126     -16.5756      2.00000
    127     -16.5684      2.00000
    128     -16.5558      2.00000
    129     -16.5462      2.00000
    130     -16.5448      2.00000
    131     -16.5326      2.00000
    132     -16.4898      2.00000
    133     -16.4700      2.00000
    134     -16.4388      2.00000
    135     -16.4335      2.00000
    136     -16.4031      2.00000
    137     -16.3992      2.00000
    138     -16.3688      2.00000
    139     -16.3396      2.00000
    140     -15.7821      2.00000
    141     -15.7083      2.00000
    142     -15.6841      2.00000
    143     -15.6333      2.00000
    144     -15.5747      2.00000
    145     -15.5104      2.00000
    146     -15.5067      2.00000
    147     -15.4745      2.00000
    148     -15.4485      2.00000
    149     -15.4112      2.00000
    150     -15.3974      2.00000
    151     -15.3886      2.00000
    152     -15.3523      2.00000
    153     -15.3377      2.00000
    154     -15.3306      2.00000
    155     -15.3185      2.00000
    156     -15.2979      2.00000
    157     -15.2772      2.00000
    158     -15.2422      2.00000
    159     -15.2238      2.00000
    160     -15.2126      2.00000
    161     -15.2105      2.00000
    162     -15.1954      2.00000
    163     -15.1903      2.00000
    164     -15.1728      2.00000
    165     -15.1715      2.00000
    166     -15.1666      2.00000
    167     -15.1588      2.00000
    168     -15.1322      2.00000
    169     -15.1060      2.00000
    170     -15.0947      2.00000
    171     -15.0828      2.00000
    172     -15.0732      2.00000
    173     -15.0474      2.00000
    174     -15.0443      2.00000
    175     -15.0308      2.00000
    176     -15.0081      2.00000
    177     -14.9980      2.00000
    178     -14.9856      2.00000
    179     -14.9786      2.00000
    180     -14.9562      2.00000
    181     -14.9358      2.00000
    182     -14.9204      2.00000
    183     -14.9122      2.00000
    184     -14.8924      2.00000
    185     -14.8877      2.00000
    186     -14.8658      2.00000
    187     -14.8570      2.00000
    188     -14.8434      2.00000
    189     -14.8252      2.00000
    190     -14.7993      2.00000
    191     -14.7926      2.00000
    192     -14.7678      2.00000
    193     -14.7582      2.00000
    194     -14.7300      2.00000
    195     -14.7183      2.00000
    196     -14.5558      2.00000
    197     -14.5284      2.00000
    198     -14.4576      2.00000
    199      -6.6848      2.00000
    200      -5.4316      2.00000
    201      -5.3508      2.00000
    202      -5.2341      2.00000
    203      -5.0925      2.00000
    204      -5.0751      2.00000
    205      -4.9914      2.00000
    206      -4.9687      2.00000
    207      -4.9638      2.00000
    208      -4.9342      2.00000
    209      -4.8799      2.00000
    210      -4.7989      2.00000
    211      -4.7898      2.00000
    212      -4.7516      2.00000
    213      -4.7069      2.00000
    214      -4.6759      2.00000
    215      -4.6600      2.00000
    216      -4.6008      2.00000
    217      -4.5363      2.00000
    218      -3.6967      2.00000
    219      -3.4834      2.00000
    220      -3.3871      2.00000
    221      -3.2614      2.00000
    222      -3.2421      2.00000
    223      -3.1398      2.00000
    224      -3.1138      2.00000
    225      -3.0908      2.00000
    226      -3.0760      2.00000
    227      -3.0558      2.00000
    228      -3.0161      2.00000
    229      -2.9962      2.00000
    230      -2.9781      2.00000
    231      -2.9597      2.00000
    232      -2.9473      2.00000
    233      -2.9206      2.00000
    234      -2.8981      2.00000
    235      -2.8681      2.00000
    236      -2.8427      2.00000
    237      -2.8085      2.00000
    238      -2.7896      2.00000
    239      -2.7678      2.00000
    240      -2.7459      2.00000
    241      -2.7405      2.00000
    242      -2.7391      2.00000
    243      -2.7217      2.00000
    244      -2.7046      2.00000
    245      -2.6915      2.00000
    246      -2.6658      2.00000
    247      -2.6615      2.00000
    248      -2.6313      2.00000
    249      -2.6230      2.00000
    250      -2.5950      2.00000
    251      -2.5832      2.00000
    252      -2.5665      2.00000
    253      -2.5574      2.00000
    254      -2.5535      2.00000
    255      -2.5113      2.00000
    256      -2.4966      2.00000
    257      -2.4743      2.00000
    258      -2.4416      2.00000
    259      -2.4116      2.00000
    260      -2.4063      2.00000
    261      -2.3958      2.00000
    262      -2.3800      2.00000
    263      -2.3440      2.00000
    264      -2.3334      2.00000
    265      -2.3013      2.00000
    266      -2.2778      2.00000
    267      -2.2603      2.00000
    268      -2.2243      2.00000
    269      -2.2055      2.00000
    270      -2.1856      2.00000
    271      -2.1779      2.00000
    272      -2.1454      2.00000
    273      -2.1197      2.00000
    274      -2.0817      2.00000
    275      -2.0248      2.00000
    276      -1.9572      2.00000
    277      -1.6616      2.00000
    278      -1.6426      2.00000
    279      -1.2188      2.00000
    280      -1.1331      2.00000
    281      -1.0628      2.00000
    282      -1.0412      2.00000
    283      -1.0099      2.00000
    284      -0.9704      2.00000
    285      -0.9536      2.00000
    286      -0.8696      2.00000
    287      -0.8678      2.00000
    288      -0.8110      2.00000
    289      -0.8066      2.00000
    290      -0.7828      2.00000
    291      -0.7643      2.00000
    292      -0.7494      2.00000
    293      -0.7196      2.00000
    294      -0.7047      2.00000
    295      -0.6985      2.00000
    296      -0.6819      2.00000
    297      -0.6704      2.00000
    298      -0.6411      2.00000
    299      -0.6278      2.00000
    300      -0.6195      2.00000
    301      -0.6099      2.00000
    302      -0.5569      2.00000
    303      -0.5465      2.00000
    304      -0.5380      2.00000
    305      -0.5238      2.00000
    306      -0.4921      2.00000
    307      -0.4639      2.00000
    308      -0.4519      2.00000
    309      -0.4359      2.00000
    310      -0.4266      2.00000
    311      -0.3839      2.00000
    312      -0.3760      2.00000
    313      -0.3695      2.00000
    314      -0.3500      2.00000
    315      -0.3422      2.00000
    316      -0.3152      2.00000
    317      -0.3087      2.00000
    318      -0.2991      2.00000
    319      -0.2872      2.00000
    320      -0.2786      2.00000
    321      -0.2666      2.00000
    322      -0.2366      2.00000
    323      -0.2285      2.00000
    324      -0.2185      2.00000
    325      -0.2088      2.00000
    326      -0.2011      2.00000
    327      -0.1802      2.00000
    328      -0.1646      2.00000
    329      -0.1403      2.00000
    330      -0.1282      2.00000
    331      -0.1204      2.00000
    332      -0.1180      2.00000
    333      -0.0878      2.00000
    334      -0.0661      2.00000
    335      -0.0475      2.00000
    336      -0.0108      2.00000
    337       0.0061      2.00000
    338       0.0152      2.00000
    339       0.0418      2.00000
    340       0.0477      2.00000
    341       0.0708      2.00000
    342       0.0867      2.00000
    343       0.0952      2.00000
    344       0.1269      2.00000
    345       0.1541      2.00000
    346       0.1753      2.00000
    347       0.2002      2.00000
    348       0.2156      2.00000
    349       0.2218      2.00000
    350       0.2459      2.00000
    351       0.2542      2.00000
    352       0.2810      2.00000
    353       0.3056      2.00000
    354       0.3365      2.00000
    355       0.3498      2.00000
    356       0.3831      2.00000
    357       0.4094      2.00000
    358       0.4210      2.00000
    359       0.4505      2.00000
    360       0.4777      2.00000
    361       0.4949      2.00000
    362       0.5261      2.00000
    363       0.5501      2.00000
    364       0.5569      2.00000
    365       0.6482      2.00000
    366       0.6764      2.00000
    367       0.6846      2.00000
    368       0.7074      2.00000
    369       0.7228      2.00000
    370       0.8503      2.00000
    371       0.8677      2.00000
    372       0.8907      2.00000
    373       0.9292      2.00000
    374       0.9684      2.00000
    375       0.9754      2.00000
    376       1.0040      2.00000
    377       1.0365      2.00000
    378       1.0528      2.00000
    379       1.0672      2.00000
    380       1.0900      2.00000
    381       1.1038      2.00000
    382       1.1102      2.00000
    383       1.1642      2.00000
    384       1.1726      2.00000
    385       1.2036      2.00000
    386       1.2203      2.00000
    387       1.2258      2.00000
    388       1.2436      2.00000
    389       1.2488      2.00000
    390       1.2606      2.00000
    391       1.2728      2.00000
    392       1.2829      2.00000
    393       1.3037      2.00000
    394       1.3359      2.00000
    395       1.3382      2.00000
    396       1.3487      2.00000
    397       1.3721      2.00000
    398       1.3916      2.00000
    399       1.4019      2.00000
    400       1.4106      2.00000
    401       1.4186      2.00000
    402       1.4293      2.00000
    403       1.4356      2.00000
    404       1.4622      2.00000
    405       1.4742      2.00000
    406       1.4806      2.00000
    407       1.5069      2.00000
    408       1.5092      2.00000
    409       1.5238      2.00000
    410       1.5413      2.00000
    411       1.5565      2.00000
    412       1.5715      2.00000
    413       1.5991      2.00000
    414       1.6073      2.00000
    415       1.6148      2.00000
    416       1.6212      2.00000
    417       1.6484      2.00000
    418       1.6580      2.00000
    419       1.6917      2.00000
    420       1.7044      2.00000
    421       1.7147      2.00000
    422       1.7359      2.00000
    423       1.7648      2.00000
    424       1.7809      2.00000
    425       1.8015      2.00000
    426       1.8149      2.00000
    427       1.8372      2.00000
    428       1.8761      2.00000
    429       1.9337      2.00000
    430       1.9666      2.00000
    431       1.9917      2.00000
    432       2.0429      2.00000
    433       7.2024      0.00000
    434       7.9440      0.00000
    435       7.9774      0.00000
    436       8.0732      0.00000
    437       8.0923      0.00000
    438       8.1394      0.00000
    439       8.2800      0.00000
    440       8.3230      0.00000
    441       8.3905      0.00000
    442       8.4681      0.00000
    443       8.4896      0.00000
    444       8.5172      0.00000
    445       8.5584      0.00000
    446       8.5888      0.00000
    447       8.6025      0.00000
    448       8.6198      0.00000
    449       8.6590      0.00000
    450       8.6816      0.00000
    451       8.6987      0.00000
    452       8.7208      0.00000
    453       8.7476      0.00000
    454       8.8029      0.00000
    455       8.8210      0.00000
    456       8.8400      0.00000
    457       8.8582      0.00000
    458       8.8798      0.00000
    459       8.8967      0.00000
    460       8.9415      0.00000
    461       8.9650      0.00000
    462       8.9775      0.00000
    463       9.0022      0.00000
    464       9.0112      0.00000
    465       9.0212      0.00000
    466       9.0480      0.00000
    467       9.0526      0.00000
    468       9.0911      0.00000
    469       9.1012      0.00000
    470       9.1189      0.00000
    471       9.1402      0.00000
    472       9.1598      0.00000
    473       9.1864      0.00000
    474       9.1941      0.00000
    475       9.2156      0.00000
    476       9.2219      0.00000
    477       9.2302      0.00000
    478       9.2406      0.00000
    479       9.2472      0.00000
    480       9.2714      0.00000
    481       9.2797      0.00000
    482       9.2973      0.00000
    483       9.3268      0.00000
    484       9.3425      0.00000
    485       9.3579      0.00000
    486       9.3620      0.00000
    487       9.3654      0.00000
    488       9.3920      0.00000
    489       9.3975      0.00000
    490       9.4162      0.00000
    491       9.4175      0.00000
    492       9.4308      0.00000
    493       9.4702      0.00000
    494       9.4724      0.00000
    495       9.4999      0.00000
    496       9.5180      0.00000
    497       9.5359      0.00000
    498       9.5437      0.00000
    499       9.5647      0.00000
    500       9.5740      0.00000
    501       9.5784      0.00000
    502       9.5846      0.00000
    503       9.6032      0.00000
    504       9.6139      0.00000
    505       9.6278      0.00000
    506       9.6428      0.00000
    507       9.6592      0.00000
    508       9.6731      0.00000
    509       9.6931      0.00000
    510       9.7003      0.00000
    511       9.7049      0.00000
    512       9.7136      0.00000
    513       9.7252      0.00000
    514       9.7551      0.00000
    515       9.7564      0.00000
    516       9.7881      0.00000
    517       9.8019      0.00000
    518       9.8061      0.00000
    519       9.8289      0.00000
    520       9.8438      0.00000
    521       9.8638      0.00000
    522       9.8740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.248   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.232   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.211  -0.037  -0.044   0.263  -0.036  -0.031
  0.248   0.232  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.113   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16941.58441-16770.11251-15838.82916    28.27020   -11.65124   -54.79523
  Hartree  5565.63806  5648.62199  6093.30257    13.99396     3.54358   -24.56429
  E(xc)   -4053.88339 -4053.22647 -4048.93811     0.16377    -0.24655    -0.12900
  Local   -1902.94404 -2137.84343 -3452.22524   -35.43355    -2.57409    72.34566
  n-local -2183.63989 -2183.06715 -2199.87535     1.05363     1.02248    -0.52196
  augment  1164.23778  1163.05080  1165.06902    -0.60327     0.52673     0.53585
  Kinetic 15139.51101 15117.56390 15068.66609   -11.78471     8.38801     6.81548
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.76141   -51.10938   -48.92670    -4.33996    -0.99108    -0.31349
  in kB     -47.68246   -49.97849   -47.84410    -4.24393    -0.96915    -0.30655
  external pressure =      -48.50 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.364E+01 0.991E+02   -.113E+03 0.596E+01 -.126E+03   0.178E+02 -.961E+01 0.266E+02   -.175E-03 -.911E-04 0.154E-04
   0.980E+02 0.854E+00 0.102E+03   -.118E+03 0.670E+01 -.129E+03   0.204E+02 -.755E+01 0.264E+02   0.651E-03 0.586E-03 -.384E-03
   0.105E+03 0.648E+01 0.891E+02   -.123E+03 0.364E+01 -.115E+03   0.177E+02 -.101E+02 0.257E+02   0.136E-03 0.190E-03 0.225E-03
   -.886E+02 0.396E+01 -.959E+02   0.105E+03 -.154E+02 0.122E+03   -.164E+02 0.114E+02 -.262E+02   0.172E-03 -.519E-04 -.479E-03
   -.110E+03 0.230E+01 -.105E+03   0.129E+03 -.115E+02 0.132E+03   -.188E+02 0.922E+01 -.275E+02   0.947E-03 0.110E-03 0.455E-03
   -.892E+02 -.164E+01 -.102E+03   0.106E+03 -.889E+01 0.129E+03   -.168E+02 0.105E+02 -.275E+02   0.297E-03 -.175E-03 0.359E-04
   -.502E+02 0.788E+02 0.990E+02   0.510E+02 -.987E+02 -.126E+03   -.852E+00 0.199E+02 0.265E+02   0.386E-04 0.370E-04 0.435E-04
   -.569E+02 0.777E+02 0.102E+03   0.611E+02 -.984E+02 -.129E+03   -.417E+01 0.208E+02 0.269E+02   -.311E-03 -.806E-04 -.310E-03
   -.602E+02 0.896E+02 0.846E+02   0.605E+02 -.110E+03 -.110E+03   -.253E+00 0.203E+02 0.250E+02   -.625E-03 0.563E-03 0.123E-03
   0.408E+02 -.728E+02 -.947E+02   -.394E+02 0.925E+02 0.121E+03   -.141E+01 -.196E+02 -.264E+02   -.760E-03 0.324E-04 -.510E-03
   0.670E+02 -.862E+02 -.105E+03   -.694E+02 0.107E+03 0.132E+03   0.247E+01 -.207E+02 -.275E+02   -.496E-03 -.291E-03 -.212E-03
   0.452E+02 -.750E+02 -.102E+03   -.446E+02 0.947E+02 0.129E+03   -.562E+00 -.197E+02 -.274E+02   -.283E-03 0.902E-04 -.988E-04
   -.419E+02 -.821E+02 0.100E+03   0.587E+02 0.921E+02 -.127E+03   -.168E+02 -.996E+01 0.269E+02   -.126E-03 -.248E-03 -.575E-04
   -.371E+02 -.828E+02 0.998E+02   0.541E+02 0.921E+02 -.127E+03   -.170E+02 -.937E+01 0.277E+02   -.253E-03 -.140E-02 -.264E-04
   -.439E+02 -.911E+02 0.102E+03   0.610E+02 0.100E+03 -.128E+03   -.171E+02 -.908E+01 0.260E+02   -.274E-03 -.176E-02 -.316E-03
   0.394E+02 0.697E+02 -.106E+03   -.563E+02 -.774E+02 0.134E+03   0.169E+02 0.762E+01 -.275E+02   -.212E-03 -.578E-03 -.555E-04
   0.533E+02 0.715E+02 -.101E+03   -.710E+02 -.797E+02 0.129E+03   0.178E+02 0.824E+01 -.280E+02   0.931E-04 0.958E-03 0.584E-03
   0.413E+02 0.767E+02 -.103E+03   -.586E+02 -.856E+02 0.131E+03   0.173E+02 0.891E+01 -.278E+02   -.109E-03 0.277E-03 0.243E-03
   -.913E+02 -.486E+01 0.101E+03   0.109E+03 -.431E+01 -.128E+03   -.173E+02 0.917E+01 0.273E+02   -.454E-03 -.331E-03 -.912E-03
   -.985E+02 -.102E+01 0.100E+03   0.115E+03 -.872E+01 -.129E+03   -.164E+02 0.974E+01 0.287E+02   0.810E-03 0.514E-03 0.780E-03
   -.921E+02 -.974E+00 0.102E+03   0.109E+03 -.866E+01 -.128E+03   -.170E+02 0.963E+01 0.264E+02   -.188E-03 -.902E-04 -.209E-03
   0.853E+02 0.162E+00 -.103E+03   -.101E+03 0.104E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.852E-04 -.173E-03 -.313E-03
   0.866E+02 -.239E+01 -.884E+02   -.101E+03 0.134E+02 0.116E+03   0.146E+02 -.111E+02 -.274E+02   0.245E-03 -.407E-03 0.431E-03
   0.849E+02 0.520E+01 -.103E+03   -.101E+03 0.481E+01 0.131E+03   0.164E+02 -.100E+02 -.281E+02   0.268E-03 -.434E-03 -.264E-03
   0.520E+02 -.787E+02 0.100E+03   -.522E+02 0.987E+02 -.127E+03   0.204E+00 -.201E+02 0.272E+02   0.104E-03 -.210E-03 -.500E-03
   0.587E+02 -.784E+02 0.101E+03   -.584E+02 0.979E+02 -.130E+03   -.302E+00 -.195E+02 0.283E+02   -.568E-03 0.375E-03 0.571E-03
   0.498E+02 -.789E+02 0.102E+03   -.498E+02 0.985E+02 -.129E+03   -.296E-01 -.196E+02 0.266E+02   0.591E-05 0.455E-06 -.290E-03
   -.444E+02 0.751E+02 -.102E+03   0.430E+02 -.944E+02 0.129E+03   0.136E+01 0.193E+02 -.272E+02   -.155E-03 -.163E-03 -.219E-03
   -.457E+02 0.803E+02 -.831E+02   0.423E+02 -.996E+02 0.109E+03   0.337E+01 0.192E+02 -.258E+02   0.143E-03 -.553E-03 0.887E-03
   -.488E+02 0.757E+02 -.102E+03   0.481E+02 -.956E+02 0.130E+03   0.699E+00 0.199E+02 -.282E+02   -.181E-03 -.413E-04 0.114E-03
   0.419E+02 0.838E+02 0.101E+03   -.587E+02 -.956E+02 -.128E+03   0.168E+02 0.118E+02 0.269E+02   -.277E-03 -.413E-03 -.856E-03
   0.509E+02 0.671E+02 0.104E+03   -.669E+02 -.781E+02 -.130E+03   0.161E+02 0.110E+02 0.256E+02   -.592E-03 -.448E-02 0.161E-02
   0.457E+02 0.808E+02 0.980E+02   -.629E+02 -.909E+02 -.124E+03   0.172E+02 0.101E+02 0.259E+02   0.334E-04 -.309E-03 -.659E-04
   -.442E+02 -.760E+02 -.101E+03   0.618E+02 0.851E+02 0.128E+03   -.176E+02 -.914E+01 -.269E+02   -.133E-04 0.242E-03 -.430E-03
   -.499E+02 -.732E+02 -.100E+03   0.678E+02 0.822E+02 0.126E+03   -.179E+02 -.908E+01 -.253E+02   0.238E-04 -.180E-02 0.301E-03
   -.413E+02 -.821E+02 -.998E+02   0.589E+02 0.926E+02 0.128E+03   -.176E+02 -.104E+02 -.278E+02   -.172E-03 0.810E-03 -.108E-02
   -.653E+02 -.238E+02 -.284E+01   0.910E+02 0.429E+02 0.319E+01   -.258E+02 -.191E+02 -.350E+00   -.213E-03 -.293E-04 -.112E-03
   -.749E+02 -.250E+02 -.617E+01   0.101E+03 0.443E+02 0.751E+01   -.259E+02 -.193E+02 -.134E+01   0.721E-04 -.794E-03 0.999E-03
   -.657E+02 -.247E+02 -.847E+00   0.917E+02 0.436E+02 0.126E+01   -.260E+02 -.189E+02 -.408E+00   -.525E-03 0.192E-03 -.150E-03
   0.623E+02 0.249E+02 0.280E+01   -.882E+02 -.438E+02 -.319E+01   0.259E+02 0.188E+02 0.385E+00   -.267E-03 -.881E-04 -.862E-03
   0.758E+02 0.218E+02 0.320E+01   -.998E+02 -.430E+02 -.369E+01   0.240E+02 0.212E+02 0.488E+00   0.567E-03 -.854E-03 0.689E-03
   0.640E+02 0.230E+02 0.875E+00   -.897E+02 -.421E+02 -.824E+00   0.257E+02 0.191E+02 -.527E-01   -.216E-03 0.831E-04 -.234E-03
   0.524E+02 -.411E+02 -.288E+01   -.819E+02 0.538E+02 0.302E+01   0.295E+02 -.127E+02 -.140E+00   -.606E-04 -.193E-03 -.320E-03
   0.534E+02 -.335E+02 -.406E+01   -.828E+02 0.471E+02 0.384E+01   0.294E+02 -.136E+02 0.218E+00   -.404E-03 -.444E-03 0.571E-03
   0.511E+02 -.477E+02 0.239E+01   -.804E+02 0.607E+02 -.190E+01   0.293E+02 -.130E+02 -.495E+00   -.524E-04 -.761E-03 -.615E-03
   -.520E+02 0.474E+02 0.218E+01   0.812E+02 -.601E+02 -.271E+01   -.292E+02 0.127E+02 0.527E+00   -.227E-03 -.320E-03 -.710E-03
   -.599E+02 0.155E+02 0.552E+01   0.907E+02 -.259E+02 -.596E+01   -.308E+02 0.104E+02 0.456E+00   -.637E-03 -.203E-02 0.125E-02
   -.523E+02 0.427E+02 0.972E+00   0.818E+02 -.555E+02 -.106E+01   -.295E+02 0.128E+02 0.971E-01   -.458E-04 -.110E-03 0.331E-04
   0.111E+02 0.664E+02 0.220E+01   -.735E+01 -.982E+02 -.247E+01   -.375E+01 0.318E+02 0.268E+00   -.714E-04 -.110E-03 -.262E-03
   0.416E+01 0.685E+02 0.597E+01   0.661E+00 -.100E+03 -.639E+01   -.481E+01 0.317E+02 0.405E+00   0.101E-02 -.291E-04 -.370E-04
   0.987E+01 0.703E+02 0.484E+01   -.618E+01 -.102E+03 -.501E+01   -.368E+01 0.319E+02 0.172E+00   0.303E-03 -.250E-03 -.211E-03
   -.863E+01 -.705E+02 -.825E+01   0.514E+01 0.103E+03 0.908E+01   0.349E+01 -.321E+02 -.824E+00   -.534E-04 -.407E-03 -.630E-03
   0.855E+01 -.607E+02 -.211E+01   -.154E+02 0.922E+02 0.220E+01   0.684E+01 -.315E+02 -.820E-01   0.759E-03 0.450E-04 0.843E-03
   -.106E+02 -.661E+02 -.329E+01   0.685E+01 0.979E+02 0.379E+01   0.377E+01 -.318E+02 -.494E+00   0.141E-04 -.633E-04 -.439E-04
   -.859E+02 0.130E+02 0.338E+01   0.114E+03 0.181E+01 -.433E+01   -.285E+02 -.148E+02 0.948E+00   -.872E-04 -.870E-04 -.110E-03
   -.823E+02 0.387E+01 0.241E+02   0.110E+03 0.118E+02 -.278E+02   -.279E+02 -.157E+02 0.374E+01   0.468E-03 0.302E-03 0.264E-03
   -.873E+02 0.156E+02 0.195E+01   0.116E+03 -.660E+00 -.248E+01   -.285E+02 -.150E+02 0.532E+00   0.652E-04 -.153E-04 0.952E-04
   0.852E+02 -.138E+02 -.248E+01   -.114E+03 -.102E+01 0.216E+01   0.286E+02 0.148E+02 0.314E+00   -.404E-03 -.308E-03 -.369E-03
   0.638E+02 0.916E+01 -.153E+02   -.900E+02 -.257E+02 0.171E+02   0.262E+02 0.166E+02 -.181E+01   0.679E-03 0.156E-03 0.374E-03
   0.852E+02 -.126E+02 0.188E+01   -.114E+03 -.221E+01 -.216E+01   0.284E+02 0.148E+02 0.283E+00   -.172E-04 -.146E-03 0.194E-03
   0.323E+02 -.806E+02 0.417E+01   -.593E+02 0.978E+02 -.522E+01   0.270E+02 -.172E+02 0.105E+01   -.220E-03 0.507E-04 -.456E-04
   0.345E+02 -.743E+02 0.905E+01   -.618E+02 0.912E+02 -.120E+02   0.273E+02 -.169E+02 0.293E+01   -.183E-03 -.237E-03 0.588E-03
   0.322E+02 -.859E+02 0.402E+01   -.595E+02 0.103E+03 -.474E+01   0.272E+02 -.175E+02 0.732E+00   -.688E-03 0.162E-03 0.456E-03
   -.339E+02 0.836E+02 -.162E+01   0.610E+02 -.101E+03 0.114E+01   -.272E+02 0.176E+02 0.485E+00   -.309E-03 -.131E-04 -.149E-03
   -.532E+02 0.543E+02 -.219E+01   0.811E+02 -.680E+02 0.322E+01   -.279E+02 0.137E+02 -.104E+01   -.310E-03 -.444E-04 -.774E-04
   -.317E+02 0.803E+02 -.629E+00   0.588E+02 -.975E+02 0.641E+00   -.270E+02 0.172E+02 -.100E-01   -.179E-03 0.370E-05 0.169E-04
   0.552E+02 0.675E+02 -.289E+01   -.566E+02 -.995E+02 0.273E+01   0.142E+01 0.321E+02 0.170E+00   0.161E-04 -.127E-03 0.443E-04
   0.680E+02 0.712E+02 -.688E+01   -.709E+02 -.103E+03 0.728E+01   0.286E+01 0.322E+02 -.400E+00   -.986E-03 -.175E-02 0.859E-03
   0.559E+02 0.645E+02 -.341E+01   -.574E+02 -.966E+02 0.426E+01   0.147E+01 0.321E+02 -.840E+00   0.130E-03 -.560E-03 0.564E-03
   -.522E+02 -.669E+02 0.100E+02   0.536E+02 0.987E+02 -.121E+02   -.141E+01 -.319E+02 0.212E+01   -.196E-03 -.244E-03 -.738E-03
   -.432E+02 -.642E+02 0.163E+02   0.432E+02 0.956E+02 -.191E+02   0.233E-01 -.314E+02 0.275E+01   0.841E-04 -.243E-02 -.117E-02
   -.546E+02 -.685E+02 0.619E+01   0.560E+02 0.101E+03 -.712E+01   -.140E+01 -.321E+02 0.919E+00   0.915E-04 -.108E-03 -.156E-03
   -.115E+00 0.235E+00 0.298E+02   0.257E+00 0.153E+00 -.627E+02   -.143E+00 -.389E+00 0.329E+02   -.784E-05 -.766E-04 -.150E-03
   -.125E+02 -.284E+02 0.169E+02   0.201E+02 0.457E+02 -.438E+02   -.764E+01 -.172E+02 0.268E+02   0.132E-02 0.276E-02 -.516E-02
   0.211E+01 0.337E+01 0.474E+02   -.216E+01 -.314E+01 -.803E+02   0.515E-01 -.226E+00 0.329E+02   0.733E-04 0.133E-03 0.111E-02
   0.887E-02 -.965E+00 0.277E+02   0.537E+00 0.226E+01 -.605E+02   -.551E+00 -.130E+01 0.327E+02   -.104E-03 -.142E-03 0.873E-04
   0.337E+02 0.732E+02 -.628E+01   -.470E+02 -.110E+03 -.506E+01   0.133E+02 0.370E+02 0.114E+02   0.299E-02 0.713E-02 -.276E-02
   0.199E+00 0.322E+00 0.331E+02   -.228E+00 -.107E+00 -.660E+02   0.288E-01 -.216E+00 0.329E+02   0.641E-05 -.584E-05 -.126E-03
   0.106E+03 0.451E+02 0.128E+01   -.104E+03 -.460E+02 -.122E+01   -.191E+01 0.825E+00 -.532E-01   -.606E-04 0.565E-04 -.456E-03
   0.979E+02 0.328E+02 -.774E+01   -.959E+02 -.335E+02 0.723E+01   -.201E+01 0.692E+00 0.497E+00   -.225E-03 -.557E-03 0.118E-02
   0.112E+03 0.475E+02 0.164E+02   -.110E+03 -.483E+02 -.156E+02   -.183E+01 0.799E+00 -.770E+00   0.347E-03 0.280E-03 -.691E-03
   -.107E+03 -.475E+02 -.280E+01   0.105E+03 0.482E+02 0.238E+01   0.197E+01 -.775E+00 0.417E+00   0.161E-03 0.121E-03 -.143E-02
   -.109E+03 -.617E+02 -.344E+01   0.106E+03 0.608E+02 0.365E+01   0.266E+01 0.926E+00 -.230E+00   0.215E-03 -.331E-04 0.189E-02
   -.108E+03 -.471E+02 0.134E+02   0.106E+03 0.479E+02 -.129E+02   0.200E+01 -.779E+00 -.526E+00   0.122E-04 0.154E-03 -.187E-03
   -.962E+02 0.698E+02 0.275E+01   0.958E+02 -.677E+02 -.270E+01   0.337E+00 -.211E+01 -.429E-01   0.459E-04 -.168E-03 -.539E-03
   -.909E+02 0.600E+02 -.108E+02   0.906E+02 -.583E+02 0.965E+01   0.220E+00 -.176E+01 0.112E+01   0.364E-03 0.848E-03 0.279E-03
   -.977E+02 0.780E+02 0.231E+02   0.976E+02 -.759E+02 -.223E+02   0.105E+00 -.206E+01 -.773E+00   -.147E-03 -.587E-04 -.208E-03
   0.892E+02 -.731E+02 -.920E+00   -.890E+02 0.710E+02 0.683E+00   -.239E+00 0.212E+01 0.240E+00   -.719E-04 -.110E-03 -.857E-03
   0.114E+03 -.443E+02 -.235E+01   -.112E+03 0.424E+02 0.255E+01   -.274E+01 0.194E+01 -.208E+00   -.751E-03 0.959E-03 0.112E-02
   0.954E+02 -.697E+02 0.965E+01   -.951E+02 0.676E+02 -.915E+01   -.323E+00 0.211E+01 -.500E+00   -.120E-03 -.139E-03 -.323E-03
   -.109E+02 -.118E+03 0.380E+01   0.925E+01 0.117E+03 -.370E+01   0.162E+01 0.135E+01 -.996E-01   0.868E-05 -.122E-04 -.574E-03
   0.115E+01 -.108E+03 -.105E+02   -.232E+01 0.106E+03 0.965E+01   0.113E+01 0.147E+01 0.800E+00   -.515E-03 0.568E-03 0.334E-03
   -.799E+01 -.120E+03 0.271E+02   0.635E+01 0.118E+03 -.263E+02   0.164E+01 0.120E+01 -.843E+00   0.121E-03 -.479E-03 0.530E-04
   0.147E+02 0.112E+03 -.652E+01   -.130E+02 -.111E+03 0.605E+01   -.171E+01 -.129E+01 0.475E+00   0.132E-03 -.274E-03 -.820E-03
   -.392E+02 0.115E+03 -.172E+01   0.382E+02 -.111E+03 0.169E+01   0.903E+00 -.318E+01 0.246E-01   0.327E-03 -.696E-04 0.425E-03
   0.118E+02 0.117E+03 0.961E+01   -.102E+02 -.116E+03 -.913E+01   -.163E+01 -.131E+01 -.481E+00   0.907E-04 -.105E-03 -.461E-03
   0.272E+01 0.723E+01 -.655E+02   -.244E+01 -.718E+01 0.650E+02   -.285E+00 -.503E-01 0.470E+00   -.277E-03 0.820E-04 -.242E-03
   -.138E+02 0.327E+00 -.347E+02   0.134E+02 -.409E+00 0.355E+02   0.368E+00 0.639E-01 -.831E+00   0.113E-03 -.778E-03 0.122E-02
   0.201E+01 0.725E+00 -.493E+02   -.194E+01 -.715E+00 0.497E+02   -.625E-01 -.147E-01 -.382E+00   0.914E-04 -.457E-04 -.109E-03
   0.277E+01 0.152E+02 0.380E+02   -.265E+01 -.148E+02 -.388E+02   -.118E+00 -.344E+00 0.760E+00   -.240E-03 -.360E-03 0.483E-03
   0.323E+01 -.899E+01 0.666E+02   -.352E+01 0.900E+01 -.657E+02   0.286E+00 -.112E-01 -.927E+00   -.482E-03 0.249E-03 0.957E-03
   -.745E+00 -.583E+00 0.546E+02   0.750E+00 0.580E+00 -.544E+02   -.583E-02 0.343E-02 -.101E+00   -.110E-03 0.216E-03 -.119E-03
   0.474E+01 0.815E+00 -.622E+02   -.460E+01 -.826E+00 0.619E+02   -.141E+00 0.487E-02 0.211E+00   0.245E-04 0.160E-03 -.110E-02
   0.926E+01 -.200E+02 -.582E+02   -.956E+01 0.197E+02 0.575E+02   0.297E+00 0.277E+00 0.686E+00   -.357E-03 -.559E-03 0.110E-02
   0.315E+01 -.765E+00 -.396E+02   -.310E+01 0.759E+00 0.405E+02   -.547E-01 -.211E-02 -.892E+00   0.421E-04 -.514E-04 -.884E-03
   -.604E+01 0.354E+01 0.431E+02   0.599E+01 -.351E+01 -.436E+02   0.481E-01 -.272E-01 0.454E+00   -.198E-03 0.267E-03 -.106E-02
   -.143E+02 0.255E+02 0.357E+02   0.143E+02 -.253E+02 -.367E+02   0.215E-01 -.155E+00 0.947E+00   -.631E-03 0.111E-03 0.534E-03
   -.410E+01 -.141E+01 0.683E+02   0.399E+01 0.143E+01 -.677E+02   0.114E+00 -.224E-01 -.599E+00   -.124E-03 0.239E-03 -.779E-03
   0.103E+02 0.411E+02 0.734E+00   -.113E+02 -.403E+02 -.583E+00   0.101E+01 -.741E+00 -.143E+00   -.757E-04 -.168E-03 -.140E-03
   0.909E+01 0.343E+02 0.882E+01   -.102E+02 -.337E+02 -.877E+01   0.114E+01 -.602E+00 -.562E-01   0.799E-03 0.181E-04 -.286E-03
   0.851E+01 0.445E+02 -.187E+00   -.951E+01 -.436E+02 0.631E+00   0.998E+00 -.820E+00 -.444E+00   0.294E-03 -.360E-03 0.862E-04
   -.666E+01 -.431E+02 -.142E-01   0.764E+01 0.423E+02 -.126E+00   -.993E+00 0.841E+00 0.143E+00   -.226E-03 -.385E-03 -.558E-03
   -.199E+02 -.332E+02 -.387E+01   0.217E+02 0.321E+02 0.378E+01   -.182E+01 0.107E+01 0.773E-01   0.103E-02 0.185E-03 0.571E-03
   -.981E+01 -.411E+02 0.183E+01   0.108E+02 0.403E+02 -.143E+01   -.102E+01 0.791E+00 -.390E+00   0.312E-04 -.204E-03 0.383E-04
   -.410E+02 -.130E+02 0.778E+00   0.408E+02 0.117E+02 -.636E+00   0.158E+00 0.128E+01 -.131E+00   -.861E-04 0.194E-05 -.499E-04
   -.415E+02 -.136E+02 0.455E+01   0.413E+02 0.124E+02 -.494E+01   0.170E+00 0.123E+01 0.394E+00   -.249E-03 -.561E-03 0.417E-03
   -.436E+02 -.138E+02 -.632E+00   0.433E+02 0.126E+02 0.130E+01   0.312E+00 0.116E+01 -.660E+00   -.525E-03 0.291E-03 0.335E-03
   0.407E+02 0.143E+02 0.151E+01   -.405E+02 -.131E+02 -.150E+01   -.265E+00 -.126E+01 0.343E-03   -.347E-03 -.120E-03 -.429E-03
   0.490E+02 0.764E+00 -.234E+00   -.489E+02 0.138E+01 0.335E+00   -.700E-01 -.215E+01 -.120E+00   -.329E-03 -.229E-03 0.110E-04
   0.412E+02 0.123E+02 0.130E+01   -.410E+02 -.110E+02 -.971E+00   -.171E+00 -.131E+01 -.323E+00   -.126E-03 0.680E-04 -.144E-03
   0.315E+02 -.281E+02 -.978E+00   -.304E+02 0.286E+02 0.114E+01   -.113E+01 -.514E+00 -.150E+00   -.896E-04 -.620E-04 -.179E-03
   0.314E+02 -.257E+02 -.528E+01   -.307E+02 0.259E+02 0.481E+01   -.672E+00 -.274E+00 0.483E+00   -.650E-03 -.167E-02 0.140E-03
   0.319E+02 -.342E+02 0.282E+01   -.307E+02 0.346E+02 -.218E+01   -.118E+01 -.418E+00 -.642E+00   -.178E-03 -.593E-03 -.404E-03
   -.301E+02 0.280E+02 0.397E+00   0.288E+02 -.286E+02 -.516E+00   0.127E+01 0.599E+00 0.120E+00   -.298E-03 -.379E-03 -.617E-03
   -.191E+02 0.114E+02 0.924E+01   0.185E+02 -.124E+02 -.788E+01   0.525E+00 0.990E+00 -.138E+01   -.641E-03 -.233E-02 0.323E-03
   -.319E+02 0.288E+02 0.140E+01   0.307E+02 -.292E+02 -.949E+00   0.120E+01 0.467E+00 -.448E+00   -.603E-04 -.176E-04 0.775E-04
   0.120E+01 0.206E+01 -.749E+02   -.135E+01 -.235E+01 0.827E+02   0.137E+00 0.283E+00 -.784E+01   0.908E-05 0.281E-04 0.112E-03
   -.384E+01 -.134E+02 -.729E+02   0.481E+01 0.163E+02 0.802E+02   -.984E+00 -.292E+01 -.740E+01   0.275E-03 0.723E-03 0.396E-03
   -.102E+00 0.299E+00 -.753E+02   0.111E+00 -.344E+00 0.831E+02   -.101E-01 0.413E-01 -.785E+01   0.322E-05 -.238E-05 -.492E-04
   0.287E+00 0.805E+00 -.753E+02   -.327E+00 -.891E+00 0.831E+02   0.378E-01 0.839E-01 -.786E+01   0.469E-05 -.245E-05 -.917E-04
   -.946E+01 -.224E+02 0.452E+02   0.113E+02 0.276E+02 -.500E+02   -.181E+01 -.495E+01 0.483E+01   0.309E-03 0.810E-03 -.183E-03
   0.148E+00 0.996E+00 -.739E+02   -.153E+00 -.110E+01 0.818E+02   0.166E-02 0.974E-01 -.785E+01   0.559E-05 0.570E-05 0.429E-04
   0.127E+02 0.261E+02 -.643E+02   -.144E+02 -.300E+02 0.708E+02   0.181E+01 0.406E+01 -.649E+01   0.245E-03 0.551E-03 -.460E-03
 -----------------------------------------------------------------------------------------------
   -.264E+01 -.132E+02 -.127E+03   -.410E-12 0.419E-12 -.384E-12   0.264E+01 0.133E+02 0.127E+03   -.324E-02 -.149E-01 -.964E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84511      0.70588      0.42856        -0.002596     -0.000769      0.000345
      2.70336      0.61851      7.40099         0.017163      0.005573     -0.009984
      2.84694      0.68677     14.24645         0.003051     -0.005008      0.007934
      1.89792      7.54337      6.38376         0.001726     -0.005916     -0.006279
      2.05506      7.56808     13.26793         0.024548     -0.005596      0.008549
      1.89489      7.55873     20.20821         0.004527     -0.002772      0.000787
      7.57094      2.12711      0.44220        -0.000204     -0.001187      0.000255
      7.69019      2.08824      7.41316        -0.010569      0.004159     -0.007804
      7.49328      2.12611     14.27338        -0.009235      0.006839      0.007670
     -2.66438      6.12960      6.35731        -0.012432     -0.001355      0.000874
     -2.85934      6.22529     13.23952        -0.012677      0.002876      0.000521
     -2.71403      6.14305     20.19489        -0.004179      0.000088     -0.001169
      3.95311      5.46671      0.42219        -0.001345     -0.003984     -0.003151
      3.94931      5.39001      7.32809        -0.010100     -0.025919     -0.003392
      3.93274      5.37556     14.21779        -0.009157     -0.025021     -0.009598
      0.84040      2.93458      6.42733        -0.003690     -0.002607     -0.005376
      0.77467      2.72801     13.34455        -0.009019      0.025137      0.031684
      0.83841      2.89436     20.22367        -0.001299      0.005290      0.004281
      1.93739      7.62291      3.88819        -0.006700     -0.007353     -0.007456
      1.93610      7.55213     10.77758         0.015410      0.002627      0.004365
      1.92656      7.59188     17.70670        -0.002691     -0.004098     -0.002090
      2.93116      0.74030      2.93095         0.001810     -0.005020     -0.002598
      3.01190      0.73563      9.88548         0.008420     -0.013227     -0.008324
      2.89984      0.69415     16.74842         0.005734     -0.011049      0.002283
     -2.71342      6.16247      3.85845         0.001958     -0.002382     -0.002290
     -2.72878      6.17002     10.75172        -0.016178      0.001794     -0.000908
     -2.73688      6.15103     17.69200         0.001225      0.001197     -0.002329
      7.46917      2.16930      2.94168        -0.002115      0.000736     -0.002054
      7.34694      2.19898      9.88483        -0.002489     -0.009709     -0.005150
      7.45866      2.15924     16.77173        -0.000487      0.001732      0.002697
      0.83467      2.74247      3.92510        -0.006865     -0.005589     -0.006418
      0.75101      2.46716     10.89776         0.002936     -0.043224      0.023998
      0.81979      2.80995     17.72505        -0.002419     -0.003924      0.003277
      3.96948      5.43287      2.92436        -0.004699      0.002123     -0.006015
      3.96637      5.43275      9.83923        -0.001123     -0.022970     -0.005993
      3.95331      5.44100     16.72728        -0.006169      0.015988     -0.014980
     -0.82993      4.04034      1.69537         0.001408      0.002954      0.002832
     -0.83593      4.03543      8.69312         0.002882     -0.007861      0.005144
     -0.85642      4.02323     15.50617        -0.000478      0.009211      0.004409
      5.64001      4.26883      5.10337        -0.003336     -0.002047     -0.003130
      5.65899      4.21631     12.00391         0.007260     -0.010857     -0.002434
      5.62519      4.25524     18.94149        -0.000320      0.003811     -0.001464
      1.72225      5.54463      1.68237        -0.005688     -0.002253     -0.000654
      1.72184      5.56780      8.59753        -0.004340     -0.005239      0.001571
      1.71001      5.51703     15.48564        -0.012582     -0.005595     -0.006606
      3.06944      2.74811      5.15273        -0.006549     -0.001950     -0.004016
      3.03150      2.65849     12.06657        -0.009742     -0.026092      0.011757
      3.06908      2.75534     18.94753        -0.005145     -0.000838      0.003844
     -0.84765      7.01180      1.65931        -0.000104     -0.006138     -0.001705
     -0.83092      7.00262      8.58033         0.014016     -0.004168     -0.012723
     -0.86527      6.97670     15.46707         0.006890     -0.014168     -0.004565
      5.67419      1.31095      5.17431        -0.001654     -0.006604     -0.001637
      5.65945      1.25111     12.06444         0.009084     -0.009545      0.005746
      5.64483      1.28767     18.96430         0.001372     -0.008694      0.004873
      5.04057      1.05025      1.62056        -0.001950     -0.003016     -0.000497
      4.99384      1.06444      8.41925         0.007831     -0.000350     -0.000425
      5.02699      1.01695     15.45183         0.001056     -0.006500      0.003608
     -0.24059      7.27776      5.11603        -0.003314     -0.004919      0.003214
     -0.14688      7.18683     12.11831         0.014861     -0.006135      0.000963
     -0.24363      7.24871     18.93099        -0.001375     -0.004480      0.005962
      6.16234      3.85205      1.62632         0.000891     -0.002274      0.001873
      6.16595      3.84519      8.45513        -0.001250     -0.001840      0.004355
      6.13532      3.85609     15.47110        -0.002617      0.000131      0.012420
     -1.34921      4.43062      5.08539        -0.004430     -0.001414      0.006298
     -1.37427      4.53949     12.08689        -0.000151      0.007756     -0.010294
     -1.36706      4.44379     18.93259        -0.000928     -0.000453      0.001980
      3.16389      3.42140      1.66165        -0.000806      0.000000      0.004562
      3.10123      3.40565      8.63006        -0.012598     -0.017168      0.005809
      3.14458      3.38837     15.51533         0.000040     -0.003743      0.018703
      1.62510      4.86816      5.05263        -0.004559     -0.004114     -0.003698
      1.52967      4.69459     11.94474         0.006780     -0.021460     -0.036924
      1.62810      4.87814     18.90917         0.000538      0.001545     -0.002423
      0.01364      0.01413      1.90538        -0.001082     -0.001075     -0.004609
      4.71752      8.17230      8.86407         0.011593      0.029082     -0.095427
      4.76802      8.27617     15.73603         0.000007      0.000663      0.004504
      0.01021     -0.00439      5.37598        -0.004611     -0.004903      0.000435
      9.59167      0.09750     12.06883         0.033057      0.088907      0.057276
      0.00619      0.01082     19.16713        -0.000411      0.000079     -0.003232
      1.20493      2.08535      1.67274         0.000264     -0.002588      0.003046
      1.12398      1.99645      8.56654         0.004954      0.002891     -0.017690
      1.20081      2.05379     15.57138         0.004440     -0.006364      0.009111
      3.57951      6.20809      5.09195        -0.003238     -0.006241      0.000422
      3.50828      6.03042     12.04066         0.010041      0.003438     -0.018573
      3.58491      6.20850     18.95357         0.001565     -0.002093     -0.000420
      7.17208      0.01575      1.65979        -0.001012     -0.000935      0.002236
      7.11074      0.01421      8.52172         0.003337     -0.009098     -0.009074
      7.16704      0.00395     15.52998         0.002086      0.000662      0.004164
      2.39172      0.01489      5.09041        -0.003308     -0.003958      0.002049
      2.64673     -0.01153     12.03957         0.003931     -0.003571     -0.003778
      2.40060      0.00512     18.96107         0.000197     -0.001371      0.004064
     -3.57080      6.21389      1.64850        -0.002071     -0.001938      0.002746
     -3.51421      6.19092      8.48295        -0.035382     -0.006618     -0.001958
      5.96096      6.21564     15.50882        -0.002307     -0.000372      0.000378
     -1.18802      2.06571      5.10837        -0.004476     -0.003485      0.002478
      8.00609      2.29318     12.06422        -0.036543      0.002535     -0.001683
     -1.19200      2.08305     18.97168        -0.001118     -0.000425      0.004992
      0.03260      5.49875      6.82668        -0.003186     -0.006188     -0.000656
      0.02302      5.45769     13.82620         0.005022     -0.018124     -0.007973
      0.01857      5.51729     20.69030         0.000170     -0.004526      0.003197
      4.73930      2.85590      6.79199        -0.003219     -0.004000     -0.000620
      4.73682      2.77039     13.79567        -0.004817     -0.000851      0.006948
      4.77305      2.78373     20.66535        -0.001228      0.000978      0.004257
      4.80091      2.75502      3.38365        -0.000706     -0.005140      0.002205
      4.75949      2.71687     10.25328        -0.003814     -0.008756     -0.002784
      4.79189      2.74495     17.25836         0.001428     -0.008159      0.006509
     -0.00224      5.56191      3.36448        -0.004620      0.000194      0.003335
     -0.00475      5.58752     10.27587        -0.003294      0.005552     -0.008720
     -0.01112      5.52816     17.23509        -0.000727      0.000751      0.001387
      3.68735      0.26980      1.65899        -0.002324      0.004932      0.007356
      3.66581      0.25425      8.55833         0.008566      0.002075     -0.005655
      3.67429      0.23661     15.48770         0.000779      0.007387     -0.000269
      1.11769      8.04837      5.13623        -0.005576     -0.002923      0.001713
      1.18877      8.00051     12.06008         0.005604      0.004308     -0.015157
      1.10969      8.02888     18.95725        -0.000878      0.007631      0.006914
      7.51386      3.06919      1.67642        -0.011174     -0.004895      0.010666
      7.50936      3.06585      8.59928        -0.008188     -0.005768     -0.002323
      7.47958      3.06468     15.51750        -0.019522     -0.005325      0.008183
     -2.69331      5.22491      5.09479        -0.005552     -0.006161      0.004433
     -2.75682      5.27934     12.02017        -0.006023     -0.003458     -0.019743
     -2.71901      5.22708     18.94417        -0.007250     -0.003577      0.003411
      3.16684      4.98393      1.67369         0.004352     -0.004366      0.010110
      3.14968      4.96790      8.59152         0.000759     -0.011527      0.006006
      3.15231      4.94993     15.49975         0.015319     -0.008316     -0.003227
      1.62186      3.30725      5.13498         0.002851     -0.002543     -0.000025
      1.55538      3.13511     12.06777         0.014429     -0.008285     -0.021651
      1.62447      3.31680     18.95664         0.005575     -0.004724      0.005134
     -4.78274      8.23214      6.35372        -0.007520     -0.006256      0.003981
      0.16946      0.48222     12.96689        -0.015809     -0.017515     -0.060224
      0.00742      0.00534     20.14611        -0.001329     -0.003088      0.003022
      0.00898      0.00330      2.88355        -0.002376     -0.002650      0.004177
      0.30108      0.82328     11.41901         0.068077      0.184862      0.028724
      4.76806      8.26469     16.71554        -0.003233     -0.006233      0.017938
      4.49269      7.66790      9.67059         0.068453      0.168485      0.055079
 -----------------------------------------------------------------------------------
    total drift:                               -0.001434     -0.005427     -0.001376


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.58239116 eV

  energy  without entropy=     -941.58239116  energy(sigma->0) =     -941.58239116
 
 d Force = 0.1016141E-01[ 0.995E-02, 0.104E-01]  d Energy = 0.1018793E-01-0.265E-04
 d Force =-0.9016061E+00[-0.905E+00,-0.898E+00]  d Ewald  =-0.9015825E+00-0.236E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.76141     -4.33996     -0.31349
     -4.33996    -51.10938     -0.99108
     -0.31349     -0.99108    -48.92670
  FORCES: max atom, RMS     0.199082    0.031114
  FORCE total and by dimension    0.358822    0.184862
  Stress total and by dimension   86.159722   51.109385
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.621E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6673
 eigenvalue spectrum of G is  2.2713  1.0632


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61465.27 KBytes
  max/ min on nodes  :       5758.39       4787.43

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.86: real time   11.91


----------------------------------------- Iteration   69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4394531E-01  (-0.4707696E+01)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8813771 magnetization 

 Broyden mixing:
  rms(total) = 0.14762E+00    rms(broyden)= 0.14636E+00
  rms(prec ) = 0.15060E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.43544044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92253158
  PAW double counting   =    101762.26650965  -101758.55623580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.66958148
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.53844526 eV

  energy without entropy =     -941.53844526  energy(sigma->0) =     -941.53844526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1024381E+00  (-0.1177289E+00)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8834534 magnetization 

 Broyden mixing:
  rms(total) = 0.76067E-01    rms(broyden)= 0.75845E-01
  rms(prec ) = 0.79114E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9615
  0.9615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17311.75717490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.87503187
  PAW double counting   =    101786.06189930  -101782.39087259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.36353825
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64088334 eV

  energy without entropy =     -941.64088334  energy(sigma->0) =     -941.64088334


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  5121
 total energy-change (2. order) : 0.8699585E-02  (-0.3121877E-02)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8789842 magnetization 

 Broyden mixing:
  rms(total) = 0.47219E-01    rms(broyden)= 0.47195E-01
  rms(prec ) = 0.49197E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6632
  1.0196  2.3069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.47858925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.92099922
  PAW double counting   =    101778.91642148  -101775.24977250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.67501393
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63218376 eV

  energy without entropy =     -941.63218376  energy(sigma->0) =     -941.63218376


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) : 0.8606505E-03  (-0.2734800E-02)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8725386 magnetization 

 Broyden mixing:
  rms(total) = 0.14360E-01    rms(broyden)= 0.14341E-01
  rms(prec ) = 0.15270E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3942
  2.2836  0.9495  0.9495

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17313.22185867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96611132
  PAW double counting   =    101764.68875656  -101761.00127498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.99682856
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63132310 eV

  energy without entropy =     -941.63132310  energy(sigma->0) =     -941.63132310


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6423
 total energy-change (2. order) : 0.7926311E-03  (-0.1534881E-03)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8720874 magnetization 

 Broyden mixing:
  rms(total) = 0.61457E-02    rms(broyden)= 0.61429E-02
  rms(prec ) = 0.65020E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3956
  2.3407  1.1504  1.1504  0.9410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.99575306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95044651
  PAW double counting   =    101763.65199447  -101759.95159449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.21939513
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63053047 eV

  energy without entropy =     -941.63053047  energy(sigma->0) =     -941.63053047


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
WARNING in EDDRMM: call to ZHEGV failed, returncode =   6  3 48
  RMM-DIIS:  cpu time    1.20: real time    1.20
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.61: real time    1.62

 eigenvalue-minimisations  :  6753
 total energy-change (2. order) : 0.3595502E-05  (-0.7985835E-04)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8727318 magnetization 

 Broyden mixing:
  rms(total) = 0.27096E-02    rms(broyden)= 0.27059E-02
  rms(prec ) = 0.28713E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4574
  2.4900  1.0471  1.0471  1.3514  1.3514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.90243151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94358292
  PAW double counting   =    101761.91614400  -101758.19499472
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32659879
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63052688 eV

  energy without entropy =     -941.63052688  energy(sigma->0) =     -941.63052688


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.18: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.60

 eigenvalue-minimisations  :  6686
 total energy-change (2. order) :-0.1560488E-04  (-0.2871396E-04)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8719629 magnetization 

 Broyden mixing:
  rms(total) = 0.22561E-02    rms(broyden)= 0.22552E-02
  rms(prec ) = 0.24077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4365
  2.6096  2.0047  0.9882  0.9882  1.0141  1.0141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.98611365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94922653
  PAW double counting   =    101762.05180227  -101758.32046011
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.25876875
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63054248 eV

  energy without entropy =     -941.63054248  energy(sigma->0) =     -941.63054248


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.17: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6557
 total energy-change (2. order) : 0.4910267E-05  (-0.1066065E-04)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8720768 magnetization 

 Broyden mixing:
  rms(total) = 0.31252E-03    rms(broyden)= 0.31061E-03
  rms(prec ) = 0.34066E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4195
  2.6031  1.9945  1.0676  1.0676  1.1104  1.1104  0.9832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.95868091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94713883
  PAW double counting   =    101761.85257545  -101758.11091453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.29442764
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63053757 eV

  energy without entropy =     -941.63053757  energy(sigma->0) =     -941.63053757


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.95: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.37

 eigenvalue-minimisations  :  5090
 total energy-change (2. order) :-0.2203495E-05  (-0.2637311E-05)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8720854 magnetization 

 Broyden mixing:
  rms(total) = 0.31223E-03    rms(broyden)= 0.31182E-03
  rms(prec ) = 0.33970E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4731
  2.7392  2.3867  1.8606  0.9781  0.9781  0.9954  0.9954  0.8511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.95697252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94690769
  PAW double counting   =    101761.92683314  -101758.18284457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.29823474
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63053978 eV

  energy without entropy =     -941.63053978  energy(sigma->0) =     -941.63053978


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   69(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  3886
 total energy-change (2. order) :-0.4520698E-06  (-0.6466293E-06)
 number of electron     863.9999984 magnetization 
 augmentation part      122.8720854 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49545.13462925
  -Hartree energ DENC   =    -17312.96436985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.94730521
  PAW double counting   =    101762.06481144  -101758.31818214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.29387611
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63054023 eV

  energy without entropy =     -941.63054023  energy(sigma->0) =     -941.63054023


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2352       2 -71.5523       3 -71.5850       4 -71.3478       5 -71.8505
       6 -71.2534       7 -71.2231       8 -71.5232       9 -71.6516      10 -71.3541
      11 -71.7587      12 -71.2541      13 -71.2345      14 -71.5093      15 -71.6379
      16 -71.3283      17 -71.8355      18 -71.2573      19 -71.2905      20 -71.8435
      21 -71.3377      22 -71.2112      23 -71.6049      24 -71.4599      25 -71.3199
      26 -71.7790      27 -71.3271      28 -71.2034      29 -71.6684      30 -71.4804
      31 -71.2856      32 -72.1251      33 -71.3586      34 -71.2099      35 -71.6211
      36 -71.4692      37 -71.4478      38 -71.8102      39 -71.7861      40 -71.5586
      41 -72.0874      42 -71.5219      43 -71.4477      44 -71.7431      45 -71.8037
      46 -71.5674      47 -72.0430      48 -71.5287      49 -71.4581      50 -71.8041
      51 -71.7600      52 -71.5276      53 -72.1508      54 -71.5218      55 -71.4296
      56 -71.7793      57 -71.7219      58 -71.5147      59 -72.1969      60 -71.5030
      61 -71.4191      62 -71.7720      63 -71.7342      64 -71.5264      65 -72.1136
      66 -71.5030      67 -71.4265      68 -71.7198      69 -71.7527      70 -71.5322
      71 -72.1613      72 -71.5098      73 -70.9024      74 -71.2593      75 -71.1830
      76 -70.9935      77 -74.1424      78 -70.9708      79 -44.3087      80 -44.7951
      81 -44.5148      82 -44.4193      83 -45.2821      84 -44.3990      85 -44.3066
      86 -44.5880      87 -44.5826      88 -44.4142      89 -44.9849      90 -44.3683
      91 -44.3049      92 -44.6390      93 -44.6056      94 -44.4091      95 -45.1125
      96 -44.3681      97 -44.8681      98 -45.0758      99 -44.6467     100 -44.6781
     101 -45.0487     102 -44.5679     103 -44.6752     104 -45.1320     105 -44.7814
     106 -44.5763     107 -44.9975     108 -44.7389     109 -86.2675     110 -86.6138
     111 -86.5647     112 -86.3565     113 -86.9315     114 -86.3393     115 -86.2611
     116 -86.6251     117 -86.5903     118 -86.3706     119 -86.8618     120 -86.3376
     121 -86.2654     122 -86.5890     123 -86.5972     124 -86.3663     125 -86.9903
     126 -86.3474     127 -35.7016     128 -37.8893     129 -35.6839     130 -35.6329
     131 -37.1009     132 -35.8629     133 -36.0208
 
 
 
 E-fermi :   2.2755     XC(G=0): -10.0030     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3983      2.00000
      2     -36.2612      2.00000
      3     -36.2393      2.00000
      4     -36.1973      2.00000
      5     -36.1650      2.00000
      6     -36.1299      2.00000
      7     -36.1222      2.00000
      8     -35.9745      2.00000
      9     -35.9083      2.00000
     10     -35.8954      2.00000
     11     -35.8570      2.00000
     12     -35.8087      2.00000
     13     -35.7825      2.00000
     14     -35.7667      2.00000
     15     -35.7587      2.00000
     16     -35.7295      2.00000
     17     -35.7186      2.00000
     18     -35.7094      2.00000
     19     -35.6954      2.00000
     20     -35.6865      2.00000
     21     -35.6488      2.00000
     22     -35.5438      2.00000
     23     -35.5373      2.00000
     24     -35.5318      2.00000
     25     -35.5226      2.00000
     26     -35.4948      2.00000
     27     -35.4930      2.00000
     28     -35.4333      2.00000
     29     -35.4306      2.00000
     30     -35.4293      2.00000
     31     -18.9508      2.00000
     32     -18.6600      2.00000
     33     -18.5816      2.00000
     34     -18.4874      2.00000
     35     -18.3575      2.00000
     36     -18.3253      2.00000
     37     -18.3165      2.00000
     38     -18.2806      2.00000
     39     -18.2364      2.00000
     40     -18.2218      2.00000
     41     -18.0984      2.00000
     42     -18.0752      2.00000
     43     -18.0465      2.00000
     44     -18.0349      2.00000
     45     -18.0162      2.00000
     46     -18.0118      2.00000
     47     -17.9631      2.00000
     48     -17.8844      2.00000
     49     -17.8795      2.00000
     50     -17.6978      2.00000
     51     -17.6122      2.00000
     52     -17.5597      2.00000
     53     -17.5252      2.00000
     54     -17.5115      2.00000
     55     -17.4510      2.00000
     56     -17.4410      2.00000
     57     -17.4076      2.00000
     58     -17.3710      2.00000
     59     -17.3636      2.00000
     60     -17.3575      2.00000
     61     -17.3192      2.00000
     62     -17.2965      2.00000
     63     -17.2847      2.00000
     64     -17.2708      2.00000
     65     -17.2425      2.00000
     66     -17.2168      2.00000
     67     -17.2057      2.00000
     68     -17.1940      2.00000
     69     -17.1895      2.00000
     70     -17.1720      2.00000
     71     -17.1598      2.00000
     72     -17.1377      2.00000
     73     -17.1092      2.00000
     74     -17.1028      2.00000
     75     -17.0780      2.00000
     76     -17.0685      2.00000
     77     -17.0587      2.00000
     78     -17.0506      2.00000
     79     -17.0478      2.00000
     80     -17.0417      2.00000
     81     -17.0211      2.00000
     82     -17.0085      2.00000
     83     -17.0082      2.00000
     84     -16.9971      2.00000
     85     -16.9760      2.00000
     86     -16.9665      2.00000
     87     -16.9592      2.00000
     88     -16.9484      2.00000
     89     -16.9423      2.00000
     90     -16.9389      2.00000
     91     -16.9159      2.00000
     92     -16.9024      2.00000
     93     -16.8997      2.00000
     94     -16.8878      2.00000
     95     -16.8796      2.00000
     96     -16.8696      2.00000
     97     -16.8580      2.00000
     98     -16.8532      2.00000
     99     -16.8372      2.00000
    100     -16.8296      2.00000
    101     -16.8281      2.00000
    102     -16.8191      2.00000
    103     -16.8147      2.00000
    104     -16.7934      2.00000
    105     -16.7765      2.00000
    106     -16.7728      2.00000
    107     -16.7631      2.00000
    108     -16.7590      2.00000
    109     -16.7556      2.00000
    110     -16.7387      2.00000
    111     -16.7269      2.00000
    112     -16.7114      2.00000
    113     -16.6960      2.00000
    114     -16.6897      2.00000
    115     -16.6875      2.00000
    116     -16.6776      2.00000
    117     -16.6733      2.00000
    118     -16.6706      2.00000
    119     -16.6615      2.00000
    120     -16.6553      2.00000
    121     -16.6385      2.00000
    122     -16.6298      2.00000
    123     -16.5998      2.00000
    124     -16.5956      2.00000
    125     -16.5741      2.00000
    126     -16.5692      2.00000
    127     -16.5577      2.00000
    128     -16.5551      2.00000
    129     -16.5462      2.00000
    130     -16.5394      2.00000
    131     -16.5365      2.00000
    132     -16.4668      2.00000
    133     -16.4618      2.00000
    134     -16.4438      2.00000
    135     -16.4271      2.00000
    136     -16.4238      2.00000
    137     -16.3985      2.00000
    138     -16.3458      2.00000
    139     -16.3401      2.00000
    140     -15.7970      2.00000
    141     -15.7351      2.00000
    142     -15.7076      2.00000
    143     -15.6928      2.00000
    144     -15.5907      2.00000
    145     -15.5308      2.00000
    146     -15.4946      2.00000
    147     -15.4834      2.00000
    148     -15.4227      2.00000
    149     -15.4138      2.00000
    150     -15.3937      2.00000
    151     -15.3800      2.00000
    152     -15.3721      2.00000
    153     -15.3636      2.00000
    154     -15.3528      2.00000
    155     -15.3058      2.00000
    156     -15.2783      2.00000
    157     -15.2740      2.00000
    158     -15.2360      2.00000
    159     -15.2257      2.00000
    160     -15.1977      2.00000
    161     -15.1963      2.00000
    162     -15.1850      2.00000
    163     -15.1779      2.00000
    164     -15.1730      2.00000
    165     -15.1613      2.00000
    166     -15.1522      2.00000
    167     -15.1427      2.00000
    168     -15.1300      2.00000
    169     -15.1216      2.00000
    170     -15.0913      2.00000
    171     -15.0842      2.00000
    172     -15.0664      2.00000
    173     -15.0579      2.00000
    174     -15.0550      2.00000
    175     -15.0205      2.00000
    176     -14.9823      2.00000
    177     -14.9737      2.00000
    178     -14.9671      2.00000
    179     -14.9573      2.00000
    180     -14.9518      2.00000
    181     -14.9419      2.00000
    182     -14.9352      2.00000
    183     -14.9313      2.00000
    184     -14.9282      2.00000
    185     -14.8916      2.00000
    186     -14.8530      2.00000
    187     -14.8520      2.00000
    188     -14.8361      2.00000
    189     -14.8316      2.00000
    190     -14.8239      2.00000
    191     -14.7808      2.00000
    192     -14.7586      2.00000
    193     -14.7542      2.00000
    194     -14.7410      2.00000
    195     -14.7261      2.00000
    196     -14.5633      2.00000
    197     -14.5370      2.00000
    198     -14.4510      2.00000
    199      -6.5515      2.00000
    200      -5.5367      2.00000
    201      -5.3008      2.00000
    202      -5.2245      2.00000
    203      -5.1614      2.00000
    204      -5.1190      2.00000
    205      -4.9836      2.00000
    206      -4.9527      2.00000
    207      -4.9423      2.00000
    208      -4.9253      2.00000
    209      -4.9104      2.00000
    210      -4.8142      2.00000
    211      -4.7360      2.00000
    212      -4.7295      2.00000
    213      -4.6794      2.00000
    214      -4.6691      2.00000
    215      -4.6422      2.00000
    216      -4.5876      2.00000
    217      -4.5846      2.00000
    218      -3.6548      2.00000
    219      -3.3718      2.00000
    220      -3.3302      2.00000
    221      -3.2320      2.00000
    222      -3.1821      2.00000
    223      -3.0891      2.00000
    224      -3.0836      2.00000
    225      -3.0715      2.00000
    226      -3.0557      2.00000
    227      -3.0272      2.00000
    228      -3.0157      2.00000
    229      -2.9699      2.00000
    230      -2.9364      2.00000
    231      -2.9132      2.00000
    232      -2.8982      2.00000
    233      -2.8728      2.00000
    234      -2.8496      2.00000
    235      -2.8404      2.00000
    236      -2.8354      2.00000
    237      -2.8201      2.00000
    238      -2.8126      2.00000
    239      -2.7886      2.00000
    240      -2.7839      2.00000
    241      -2.7583      2.00000
    242      -2.7451      2.00000
    243      -2.7290      2.00000
    244      -2.7157      2.00000
    245      -2.6634      2.00000
    246      -2.6611      2.00000
    247      -2.6445      2.00000
    248      -2.6340      2.00000
    249      -2.6283      2.00000
    250      -2.6134      2.00000
    251      -2.6023      2.00000
    252      -2.5648      2.00000
    253      -2.5554      2.00000
    254      -2.5322      2.00000
    255      -2.5281      2.00000
    256      -2.5215      2.00000
    257      -2.4714      2.00000
    258      -2.4589      2.00000
    259      -2.4452      2.00000
    260      -2.4396      2.00000
    261      -2.3649      2.00000
    262      -2.3547      2.00000
    263      -2.3495      2.00000
    264      -2.3464      2.00000
    265      -2.3315      2.00000
    266      -2.3169      2.00000
    267      -2.2939      2.00000
    268      -2.2902      2.00000
    269      -2.2858      2.00000
    270      -2.2058      2.00000
    271      -2.1938      2.00000
    272      -2.1879      2.00000
    273      -2.1653      2.00000
    274      -2.1636      2.00000
    275      -2.0979      2.00000
    276      -1.9445      2.00000
    277      -1.6399      2.00000
    278      -1.5588      2.00000
    279      -1.3514      2.00000
    280      -1.2769      2.00000
    281      -1.1212      2.00000
    282      -1.0946      2.00000
    283      -1.0377      2.00000
    284      -1.0038      2.00000
    285      -0.9391      2.00000
    286      -0.9016      2.00000
    287      -0.8858      2.00000
    288      -0.8592      2.00000
    289      -0.8388      2.00000
    290      -0.8219      2.00000
    291      -0.7772      2.00000
    292      -0.7564      2.00000
    293      -0.7289      2.00000
    294      -0.7083      2.00000
    295      -0.6969      2.00000
    296      -0.6717      2.00000
    297      -0.6370      2.00000
    298      -0.6230      2.00000
    299      -0.6062      2.00000
    300      -0.5957      2.00000
    301      -0.5840      2.00000
    302      -0.5738      2.00000
    303      -0.5386      2.00000
    304      -0.5234      2.00000
    305      -0.5177      2.00000
    306      -0.5138      2.00000
    307      -0.4567      2.00000
    308      -0.4333      2.00000
    309      -0.4298      2.00000
    310      -0.4153      2.00000
    311      -0.4109      2.00000
    312      -0.3995      2.00000
    313      -0.3973      2.00000
    314      -0.3803      2.00000
    315      -0.3720      2.00000
    316      -0.3539      2.00000
    317      -0.3073      2.00000
    318      -0.2913      2.00000
    319      -0.2798      2.00000
    320      -0.2760      2.00000
    321      -0.2492      2.00000
    322      -0.2429      2.00000
    323      -0.2367      2.00000
    324      -0.2324      2.00000
    325      -0.1792      2.00000
    326      -0.1780      2.00000
    327      -0.1626      2.00000
    328      -0.1309      2.00000
    329      -0.1108      2.00000
    330      -0.1052      2.00000
    331      -0.0984      2.00000
    332      -0.0927      2.00000
    333      -0.0827      2.00000
    334      -0.0760      2.00000
    335      -0.0369      2.00000
    336      -0.0047      2.00000
    337       0.0057      2.00000
    338       0.0097      2.00000
    339       0.0875      2.00000
    340       0.1078      2.00000
    341       0.1126      2.00000
    342       0.1244      2.00000
    343       0.1417      2.00000
    344       0.1570      2.00000
    345       0.1933      2.00000
    346       0.2055      2.00000
    347       0.2198      2.00000
    348       0.2304      2.00000
    349       0.2530      2.00000
    350       0.2631      2.00000
    351       0.2726      2.00000
    352       0.2896      2.00000
    353       0.3052      2.00000
    354       0.3187      2.00000
    355       0.3708      2.00000
    356       0.3743      2.00000
    357       0.4013      2.00000
    358       0.4034      2.00000
    359       0.4169      2.00000
    360       0.4328      2.00000
    361       0.4456      2.00000
    362       0.4507      2.00000
    363       0.5189      2.00000
    364       0.5205      2.00000
    365       0.5714      2.00000
    366       0.6502      2.00000
    367       0.6524      2.00000
    368       0.7408      2.00000
    369       0.7773      2.00000
    370       0.8376      2.00000
    371       0.8674      2.00000
    372       0.8842      2.00000
    373       0.9106      2.00000
    374       0.9388      2.00000
    375       0.9702      2.00000
    376       0.9837      2.00000
    377       1.0077      2.00000
    378       1.0264      2.00000
    379       1.0338      2.00000
    380       1.0768      2.00000
    381       1.1000      2.00000
    382       1.1200      2.00000
    383       1.1356      2.00000
    384       1.1533      2.00000
    385       1.1562      2.00000
    386       1.1653      2.00000
    387       1.2116      2.00000
    388       1.2236      2.00000
    389       1.2356      2.00000
    390       1.2455      2.00000
    391       1.2551      2.00000
    392       1.2704      2.00000
    393       1.2809      2.00000
    394       1.2842      2.00000
    395       1.3284      2.00000
    396       1.3426      2.00000
    397       1.3775      2.00000
    398       1.3948      2.00000
    399       1.4234      2.00000
    400       1.4349      2.00000
    401       1.4429      2.00000
    402       1.4599      2.00000
    403       1.4674      2.00000
    404       1.4734      2.00000
    405       1.4804      2.00000
    406       1.4987      2.00000
    407       1.5063      2.00000
    408       1.5374      2.00000
    409       1.5620      2.00000
    410       1.5644      2.00000
    411       1.5766      2.00000
    412       1.5867      2.00000
    413       1.6016      2.00000
    414       1.6093      2.00000
    415       1.6475      2.00000
    416       1.6517      2.00000
    417       1.6638      2.00000
    418       1.6888      2.00000
    419       1.7138      2.00000
    420       1.7428      2.00000
    421       1.7525      2.00000
    422       1.7808      2.00000
    423       1.8036      2.00000
    424       1.8177      2.00000
    425       1.8307      2.00000
    426       1.8786      2.00000
    427       1.9131      2.00000
    428       1.9152      2.00000
    429       1.9231      2.00000
    430       1.9916      2.00000
    431       1.9940      2.00000
    432       2.0125      2.00000
    433       6.8251      0.00000
    434       7.6143      0.00000
    435       7.7389      0.00000
    436       8.0421      0.00000
    437       8.1325      0.00000
    438       8.1877      0.00000
    439       8.2065      0.00000
    440       8.3846      0.00000
    441       8.4612      0.00000
    442       8.5100      0.00000
    443       8.5345      0.00000
    444       8.5432      0.00000
    445       8.5527      0.00000
    446       8.5654      0.00000
    447       8.6008      0.00000
    448       8.6586      0.00000
    449       8.6761      0.00000
    450       8.6806      0.00000
    451       8.7197      0.00000
    452       8.7470      0.00000
    453       8.7602      0.00000
    454       8.7743      0.00000
    455       8.8414      0.00000
    456       8.8505      0.00000
    457       8.8533      0.00000
    458       8.8759      0.00000
    459       8.9103      0.00000
    460       8.9341      0.00000
    461       8.9404      0.00000
    462       8.9473      0.00000
    463       8.9549      0.00000
    464       8.9708      0.00000
    465       8.9867      0.00000
    466       9.0025      0.00000
    467       9.0351      0.00000
    468       9.0706      0.00000
    469       9.1127      0.00000
    470       9.1350      0.00000
    471       9.1472      0.00000
    472       9.1542      0.00000
    473       9.1731      0.00000
    474       9.2016      0.00000
    475       9.2147      0.00000
    476       9.2208      0.00000
    477       9.2601      0.00000
    478       9.2705      0.00000
    479       9.2843      0.00000
    480       9.2909      0.00000
    481       9.3106      0.00000
    482       9.3148      0.00000
    483       9.3345      0.00000
    484       9.3372      0.00000
    485       9.3670      0.00000
    486       9.3836      0.00000
    487       9.4043      0.00000
    488       9.4343      0.00000
    489       9.4413      0.00000
    490       9.4470      0.00000
    491       9.4633      0.00000
    492       9.4765      0.00000
    493       9.4928      0.00000
    494       9.4982      0.00000
    495       9.5150      0.00000
    496       9.5194      0.00000
    497       9.5356      0.00000
    498       9.5517      0.00000
    499       9.5861      0.00000
    500       9.5963      0.00000
    501       9.6008      0.00000
    502       9.6217      0.00000
    503       9.6296      0.00000
    504       9.6482      0.00000
    505       9.6612      0.00000
    506       9.6671      0.00000
    507       9.6773      0.00000
    508       9.6919      0.00000
    509       9.7085      0.00000
    510       9.7308      0.00000
    511       9.7420      0.00000
    512       9.7501      0.00000
    513       9.7657      0.00000
    514       9.7782      0.00000
    515       9.7958      0.00000
    516       9.8093      0.00000
    517       9.8140      0.00000
    518       9.8378      0.00000
    519       9.8547      0.00000
    520       9.8585      0.00000
    521       9.8748      0.00000
    522       9.8980      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3983      2.00000
      2     -36.2612      2.00000
      3     -36.2393      2.00000
      4     -36.1973      2.00000
      5     -36.1650      2.00000
      6     -36.1299      2.00000
      7     -36.1221      2.00000
      8     -35.9744      2.00000
      9     -35.9083      2.00000
     10     -35.8954      2.00000
     11     -35.8570      2.00000
     12     -35.8087      2.00000
     13     -35.7825      2.00000
     14     -35.7667      2.00000
     15     -35.7587      2.00000
     16     -35.7295      2.00000
     17     -35.7186      2.00000
     18     -35.7094      2.00000
     19     -35.6954      2.00000
     20     -35.6865      2.00000
     21     -35.6488      2.00000
     22     -35.5438      2.00000
     23     -35.5373      2.00000
     24     -35.5318      2.00000
     25     -35.5227      2.00000
     26     -35.4948      2.00000
     27     -35.4930      2.00000
     28     -35.4333      2.00000
     29     -35.4306      2.00000
     30     -35.4293      2.00000
     31     -18.9703      2.00000
     32     -18.6916      2.00000
     33     -18.5423      2.00000
     34     -18.4393      2.00000
     35     -18.3793      2.00000
     36     -18.3368      2.00000
     37     -18.3166      2.00000
     38     -18.2656      2.00000
     39     -18.2375      2.00000
     40     -18.1970      2.00000
     41     -18.1167      2.00000
     42     -18.0985      2.00000
     43     -18.0544      2.00000
     44     -18.0337      2.00000
     45     -18.0078      2.00000
     46     -17.9949      2.00000
     47     -17.9759      2.00000
     48     -17.9054      2.00000
     49     -17.8522      2.00000
     50     -17.6603      2.00000
     51     -17.6510      2.00000
     52     -17.5310      2.00000
     53     -17.5194      2.00000
     54     -17.5118      2.00000
     55     -17.4715      2.00000
     56     -17.4540      2.00000
     57     -17.3922      2.00000
     58     -17.3833      2.00000
     59     -17.3518      2.00000
     60     -17.3404      2.00000
     61     -17.3259      2.00000
     62     -17.3053      2.00000
     63     -17.2885      2.00000
     64     -17.2447      2.00000
     65     -17.2270      2.00000
     66     -17.2206      2.00000
     67     -17.2067      2.00000
     68     -17.1986      2.00000
     69     -17.1858      2.00000
     70     -17.1665      2.00000
     71     -17.1602      2.00000
     72     -17.1551      2.00000
     73     -17.1247      2.00000
     74     -17.1066      2.00000
     75     -17.0857      2.00000
     76     -17.0802      2.00000
     77     -17.0618      2.00000
     78     -17.0487      2.00000
     79     -17.0472      2.00000
     80     -17.0345      2.00000
     81     -17.0188      2.00000
     82     -17.0136      2.00000
     83     -17.0095      2.00000
     84     -16.9911      2.00000
     85     -16.9826      2.00000
     86     -16.9703      2.00000
     87     -16.9697      2.00000
     88     -16.9545      2.00000
     89     -16.9441      2.00000
     90     -16.9340      2.00000
     91     -16.9207      2.00000
     92     -16.9144      2.00000
     93     -16.9006      2.00000
     94     -16.8917      2.00000
     95     -16.8855      2.00000
     96     -16.8631      2.00000
     97     -16.8567      2.00000
     98     -16.8489      2.00000
     99     -16.8416      2.00000
    100     -16.8357      2.00000
    101     -16.8168      2.00000
    102     -16.8111      2.00000
    103     -16.8085      2.00000
    104     -16.7932      2.00000
    105     -16.7799      2.00000
    106     -16.7684      2.00000
    107     -16.7659      2.00000
    108     -16.7586      2.00000
    109     -16.7493      2.00000
    110     -16.7415      2.00000
    111     -16.7325      2.00000
    112     -16.7122      2.00000
    113     -16.7061      2.00000
    114     -16.7020      2.00000
    115     -16.6948      2.00000
    116     -16.6916      2.00000
    117     -16.6769      2.00000
    118     -16.6727      2.00000
    119     -16.6529      2.00000
    120     -16.6339      2.00000
    121     -16.6259      2.00000
    122     -16.6176      2.00000
    123     -16.5978      2.00000
    124     -16.5868      2.00000
    125     -16.5809      2.00000
    126     -16.5740      2.00000
    127     -16.5693      2.00000
    128     -16.5534      2.00000
    129     -16.5465      2.00000
    130     -16.5390      2.00000
    131     -16.5294      2.00000
    132     -16.4841      2.00000
    133     -16.4662      2.00000
    134     -16.4367      2.00000
    135     -16.4280      2.00000
    136     -16.4042      2.00000
    137     -16.3935      2.00000
    138     -16.3623      2.00000
    139     -16.3382      2.00000
    140     -15.7950      2.00000
    141     -15.7502      2.00000
    142     -15.7160      2.00000
    143     -15.6475      2.00000
    144     -15.5751      2.00000
    145     -15.5169      2.00000
    146     -15.5073      2.00000
    147     -15.4897      2.00000
    148     -15.4590      2.00000
    149     -15.4147      2.00000
    150     -15.3894      2.00000
    151     -15.3801      2.00000
    152     -15.3669      2.00000
    153     -15.3582      2.00000
    154     -15.3429      2.00000
    155     -15.3020      2.00000
    156     -15.2933      2.00000
    157     -15.2792      2.00000
    158     -15.2438      2.00000
    159     -15.2183      2.00000
    160     -15.2089      2.00000
    161     -15.2039      2.00000
    162     -15.1954      2.00000
    163     -15.1876      2.00000
    164     -15.1755      2.00000
    165     -15.1700      2.00000
    166     -15.1625      2.00000
    167     -15.1451      2.00000
    168     -15.1352      2.00000
    169     -15.1100      2.00000
    170     -15.0911      2.00000
    171     -15.0734      2.00000
    172     -15.0686      2.00000
    173     -15.0486      2.00000
    174     -15.0388      2.00000
    175     -15.0316      2.00000
    176     -15.0102      2.00000
    177     -15.0007      2.00000
    178     -14.9841      2.00000
    179     -14.9768      2.00000
    180     -14.9567      2.00000
    181     -14.9323      2.00000
    182     -14.9208      2.00000
    183     -14.9139      2.00000
    184     -14.8942      2.00000
    185     -14.8826      2.00000
    186     -14.8642      2.00000
    187     -14.8536      2.00000
    188     -14.8454      2.00000
    189     -14.8221      2.00000
    190     -14.7903      2.00000
    191     -14.7789      2.00000
    192     -14.7675      2.00000
    193     -14.7512      2.00000
    194     -14.7273      2.00000
    195     -14.7134      2.00000
    196     -14.5502      2.00000
    197     -14.5277      2.00000
    198     -14.4546      2.00000
    199      -6.5547      2.00000
    200      -5.4539      2.00000
    201      -5.3435      2.00000
    202      -5.2437      2.00000
    203      -5.0920      2.00000
    204      -5.0785      2.00000
    205      -4.9995      2.00000
    206      -4.9784      2.00000
    207      -4.9544      2.00000
    208      -4.9302      2.00000
    209      -4.8812      2.00000
    210      -4.8000      2.00000
    211      -4.7899      2.00000
    212      -4.7462      2.00000
    213      -4.6998      2.00000
    214      -4.6754      2.00000
    215      -4.6617      2.00000
    216      -4.5999      2.00000
    217      -4.5328      2.00000
    218      -3.7816      2.00000
    219      -3.4575      2.00000
    220      -3.3946      2.00000
    221      -3.2696      2.00000
    222      -3.2034      2.00000
    223      -3.1489      2.00000
    224      -3.1183      2.00000
    225      -3.1090      2.00000
    226      -3.0896      2.00000
    227      -3.0542      2.00000
    228      -3.0167      2.00000
    229      -2.9868      2.00000
    230      -2.9645      2.00000
    231      -2.9557      2.00000
    232      -2.9418      2.00000
    233      -2.9357      2.00000
    234      -2.9069      2.00000
    235      -2.8609      2.00000
    236      -2.8298      2.00000
    237      -2.7913      2.00000
    238      -2.7777      2.00000
    239      -2.7724      2.00000
    240      -2.7565      2.00000
    241      -2.7332      2.00000
    242      -2.7242      2.00000
    243      -2.7212      2.00000
    244      -2.7022      2.00000
    245      -2.6875      2.00000
    246      -2.6729      2.00000
    247      -2.6579      2.00000
    248      -2.6335      2.00000
    249      -2.6245      2.00000
    250      -2.5916      2.00000
    251      -2.5861      2.00000
    252      -2.5780      2.00000
    253      -2.5671      2.00000
    254      -2.5362      2.00000
    255      -2.5117      2.00000
    256      -2.4909      2.00000
    257      -2.4798      2.00000
    258      -2.4439      2.00000
    259      -2.4318      2.00000
    260      -2.4013      2.00000
    261      -2.3830      2.00000
    262      -2.3707      2.00000
    263      -2.3402      2.00000
    264      -2.3362      2.00000
    265      -2.2849      2.00000
    266      -2.2708      2.00000
    267      -2.2499      2.00000
    268      -2.2162      2.00000
    269      -2.1991      2.00000
    270      -2.1949      2.00000
    271      -2.1727      2.00000
    272      -2.1440      2.00000
    273      -2.1167      2.00000
    274      -2.0812      2.00000
    275      -2.0295      2.00000
    276      -1.9440      2.00000
    277      -1.6329      2.00000
    278      -1.5894      2.00000
    279      -1.2139      2.00000
    280      -1.1252      2.00000
    281      -1.0884      2.00000
    282      -1.0735      2.00000
    283      -0.9958      2.00000
    284      -0.9927      2.00000
    285      -0.9601      2.00000
    286      -0.8637      2.00000
    287      -0.8510      2.00000
    288      -0.8378      2.00000
    289      -0.8001      2.00000
    290      -0.7805      2.00000
    291      -0.7671      2.00000
    292      -0.7394      2.00000
    293      -0.7298      2.00000
    294      -0.7149      2.00000
    295      -0.6937      2.00000
    296      -0.6806      2.00000
    297      -0.6652      2.00000
    298      -0.6440      2.00000
    299      -0.6179      2.00000
    300      -0.6096      2.00000
    301      -0.5945      2.00000
    302      -0.5597      2.00000
    303      -0.5520      2.00000
    304      -0.5453      2.00000
    305      -0.5246      2.00000
    306      -0.4925      2.00000
    307      -0.4677      2.00000
    308      -0.4649      2.00000
    309      -0.4427      2.00000
    310      -0.4251      2.00000
    311      -0.3985      2.00000
    312      -0.3738      2.00000
    313      -0.3658      2.00000
    314      -0.3647      2.00000
    315      -0.3487      2.00000
    316      -0.3329      2.00000
    317      -0.3033      2.00000
    318      -0.3011      2.00000
    319      -0.2909      2.00000
    320      -0.2827      2.00000
    321      -0.2593      2.00000
    322      -0.2363      2.00000
    323      -0.2272      2.00000
    324      -0.2237      2.00000
    325      -0.2191      2.00000
    326      -0.1993      2.00000
    327      -0.1775      2.00000
    328      -0.1613      2.00000
    329      -0.1525      2.00000
    330      -0.1345      2.00000
    331      -0.1173      2.00000
    332      -0.1150      2.00000
    333      -0.0784      2.00000
    334      -0.0698      2.00000
    335      -0.0497      2.00000
    336      -0.0145      2.00000
    337       0.0070      2.00000
    338       0.0137      2.00000
    339       0.0352      2.00000
    340       0.0434      2.00000
    341       0.0651      2.00000
    342       0.0833      2.00000
    343       0.0911      2.00000
    344       0.1166      2.00000
    345       0.1521      2.00000
    346       0.1736      2.00000
    347       0.2025      2.00000
    348       0.2181      2.00000
    349       0.2341      2.00000
    350       0.2360      2.00000
    351       0.2599      2.00000
    352       0.2799      2.00000
    353       0.3060      2.00000
    354       0.3345      2.00000
    355       0.3468      2.00000
    356       0.3783      2.00000
    357       0.4137      2.00000
    358       0.4237      2.00000
    359       0.4633      2.00000
    360       0.4763      2.00000
    361       0.4899      2.00000
    362       0.5320      2.00000
    363       0.5494      2.00000
    364       0.5626      2.00000
    365       0.6523      2.00000
    366       0.6820      2.00000
    367       0.6949      2.00000
    368       0.7074      2.00000
    369       0.7219      2.00000
    370       0.7718      2.00000
    371       0.8349      2.00000
    372       0.8634      2.00000
    373       0.9126      2.00000
    374       0.9371      2.00000
    375       0.9790      2.00000
    376       1.0075      2.00000
    377       1.0477      2.00000
    378       1.0676      2.00000
    379       1.0875      2.00000
    380       1.0943      2.00000
    381       1.1050      2.00000
    382       1.1214      2.00000
    383       1.1564      2.00000
    384       1.1633      2.00000
    385       1.1974      2.00000
    386       1.2075      2.00000
    387       1.2245      2.00000
    388       1.2458      2.00000
    389       1.2548      2.00000
    390       1.2596      2.00000
    391       1.2763      2.00000
    392       1.2870      2.00000
    393       1.2907      2.00000
    394       1.3197      2.00000
    395       1.3364      2.00000
    396       1.3505      2.00000
    397       1.3683      2.00000
    398       1.3856      2.00000
    399       1.4002      2.00000
    400       1.4107      2.00000
    401       1.4187      2.00000
    402       1.4396      2.00000
    403       1.4462      2.00000
    404       1.4703      2.00000
    405       1.4771      2.00000
    406       1.4841      2.00000
    407       1.4918      2.00000
    408       1.5117      2.00000
    409       1.5153      2.00000
    410       1.5445      2.00000
    411       1.5545      2.00000
    412       1.5713      2.00000
    413       1.6025      2.00000
    414       1.6046      2.00000
    415       1.6166      2.00000
    416       1.6276      2.00000
    417       1.6415      2.00000
    418       1.6542      2.00000
    419       1.6959      2.00000
    420       1.7038      2.00000
    421       1.7178      2.00000
    422       1.7437      2.00000
    423       1.7684      2.00000
    424       1.7834      2.00000
    425       1.7964      2.00000
    426       1.8177      2.00000
    427       1.8361      2.00000
    428       1.8805      2.00000
    429       1.9352      2.00000
    430       1.9645      2.00000
    431       1.9938      2.00000
    432       2.0480      2.00000
    433       7.2667      0.00000
    434       7.9290      0.00000
    435       8.0032      0.00000
    436       8.0724      0.00000
    437       8.0778      0.00000
    438       8.1636      0.00000
    439       8.2245      0.00000
    440       8.3525      0.00000
    441       8.3807      0.00000
    442       8.4427      0.00000
    443       8.4618      0.00000
    444       8.5192      0.00000
    445       8.5651      0.00000
    446       8.5939      0.00000
    447       8.5973      0.00000
    448       8.6077      0.00000
    449       8.6484      0.00000
    450       8.6788      0.00000
    451       8.7094      0.00000
    452       8.7356      0.00000
    453       8.7734      0.00000
    454       8.7961      0.00000
    455       8.8194      0.00000
    456       8.8309      0.00000
    457       8.8625      0.00000
    458       8.8793      0.00000
    459       8.9002      0.00000
    460       8.9176      0.00000
    461       8.9380      0.00000
    462       8.9792      0.00000
    463       8.9983      0.00000
    464       9.0112      0.00000
    465       9.0217      0.00000
    466       9.0392      0.00000
    467       9.0709      0.00000
    468       9.0931      0.00000
    469       9.1003      0.00000
    470       9.1231      0.00000
    471       9.1486      0.00000
    472       9.1562      0.00000
    473       9.1823      0.00000
    474       9.1974      0.00000
    475       9.2071      0.00000
    476       9.2175      0.00000
    477       9.2264      0.00000
    478       9.2566      0.00000
    479       9.2597      0.00000
    480       9.2723      0.00000
    481       9.2988      0.00000
    482       9.3118      0.00000
    483       9.3208      0.00000
    484       9.3349      0.00000
    485       9.3656      0.00000
    486       9.3768      0.00000
    487       9.3922      0.00000
    488       9.4033      0.00000
    489       9.4106      0.00000
    490       9.4128      0.00000
    491       9.4272      0.00000
    492       9.4391      0.00000
    493       9.4667      0.00000
    494       9.4674      0.00000
    495       9.5006      0.00000
    496       9.5164      0.00000
    497       9.5261      0.00000
    498       9.5398      0.00000
    499       9.5559      0.00000
    500       9.5661      0.00000
    501       9.5760      0.00000
    502       9.6002      0.00000
    503       9.6052      0.00000
    504       9.6147      0.00000
    505       9.6209      0.00000
    506       9.6414      0.00000
    507       9.6565      0.00000
    508       9.6614      0.00000
    509       9.6752      0.00000
    510       9.6917      0.00000
    511       9.6962      0.00000
    512       9.7071      0.00000
    513       9.7116      0.00000
    514       9.7307      0.00000
    515       9.7692      0.00000
    516       9.7856      0.00000
    517       9.8069      0.00000
    518       9.8140      0.00000
    519       9.8307      0.00000
    520       9.8473      0.00000
    521       9.8509      0.00000
    522       9.8845      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3983      2.00000
      2     -36.2612      2.00000
      3     -36.2393      2.00000
      4     -36.1973      2.00000
      5     -36.1650      2.00000
      6     -36.1299      2.00000
      7     -36.1222      2.00000
      8     -35.9744      2.00000
      9     -35.9083      2.00000
     10     -35.8954      2.00000
     11     -35.8570      2.00000
     12     -35.8087      2.00000
     13     -35.7825      2.00000
     14     -35.7667      2.00000
     15     -35.7587      2.00000
     16     -35.7295      2.00000
     17     -35.7186      2.00000
     18     -35.7094      2.00000
     19     -35.6954      2.00000
     20     -35.6865      2.00000
     21     -35.6488      2.00000
     22     -35.5438      2.00000
     23     -35.5373      2.00000
     24     -35.5318      2.00000
     25     -35.5227      2.00000
     26     -35.4948      2.00000
     27     -35.4930      2.00000
     28     -35.4333      2.00000
     29     -35.4306      2.00000
     30     -35.4293      2.00000
     31     -18.9694      2.00000
     32     -18.6737      2.00000
     33     -18.5801      2.00000
     34     -18.4239      2.00000
     35     -18.3741      2.00000
     36     -18.3370      2.00000
     37     -18.3244      2.00000
     38     -18.2622      2.00000
     39     -18.2324      2.00000
     40     -18.2021      2.00000
     41     -18.1235      2.00000
     42     -18.0984      2.00000
     43     -18.0453      2.00000
     44     -18.0276      2.00000
     45     -18.0109      2.00000
     46     -17.9926      2.00000
     47     -17.9793      2.00000
     48     -17.9158      2.00000
     49     -17.8476      2.00000
     50     -17.6431      2.00000
     51     -17.6285      2.00000
     52     -17.5789      2.00000
     53     -17.5199      2.00000
     54     -17.4795      2.00000
     55     -17.4537      2.00000
     56     -17.4435      2.00000
     57     -17.4221      2.00000
     58     -17.3971      2.00000
     59     -17.3656      2.00000
     60     -17.3455      2.00000
     61     -17.3247      2.00000
     62     -17.3067      2.00000
     63     -17.2687      2.00000
     64     -17.2402      2.00000
     65     -17.2388      2.00000
     66     -17.2277      2.00000
     67     -17.2141      2.00000
     68     -17.1988      2.00000
     69     -17.1910      2.00000
     70     -17.1743      2.00000
     71     -17.1705      2.00000
     72     -17.1330      2.00000
     73     -17.1190      2.00000
     74     -17.1011      2.00000
     75     -17.0868      2.00000
     76     -17.0691      2.00000
     77     -17.0655      2.00000
     78     -17.0430      2.00000
     79     -17.0409      2.00000
     80     -17.0358      2.00000
     81     -17.0225      2.00000
     82     -17.0134      2.00000
     83     -17.0025      2.00000
     84     -16.9930      2.00000
     85     -16.9843      2.00000
     86     -16.9742      2.00000
     87     -16.9674      2.00000
     88     -16.9646      2.00000
     89     -16.9505      2.00000
     90     -16.9376      2.00000
     91     -16.9276      2.00000
     92     -16.9200      2.00000
     93     -16.8900      2.00000
     94     -16.8857      2.00000
     95     -16.8745      2.00000
     96     -16.8686      2.00000
     97     -16.8558      2.00000
     98     -16.8461      2.00000
     99     -16.8409      2.00000
    100     -16.8265      2.00000
    101     -16.8194      2.00000
    102     -16.8143      2.00000
    103     -16.7956      2.00000
    104     -16.7929      2.00000
    105     -16.7846      2.00000
    106     -16.7805      2.00000
    107     -16.7686      2.00000
    108     -16.7597      2.00000
    109     -16.7535      2.00000
    110     -16.7400      2.00000
    111     -16.7378      2.00000
    112     -16.7252      2.00000
    113     -16.7072      2.00000
    114     -16.6975      2.00000
    115     -16.6943      2.00000
    116     -16.6912      2.00000
    117     -16.6789      2.00000
    118     -16.6616      2.00000
    119     -16.6514      2.00000
    120     -16.6358      2.00000
    121     -16.6247      2.00000
    122     -16.6153      2.00000
    123     -16.5952      2.00000
    124     -16.5902      2.00000
    125     -16.5775      2.00000
    126     -16.5699      2.00000
    127     -16.5661      2.00000
    128     -16.5522      2.00000
    129     -16.5465      2.00000
    130     -16.5394      2.00000
    131     -16.5271      2.00000
    132     -16.4892      2.00000
    133     -16.4671      2.00000
    134     -16.4384      2.00000
    135     -16.4297      2.00000
    136     -16.4004      2.00000
    137     -16.3928      2.00000
    138     -16.3653      2.00000
    139     -16.3359      2.00000
    140     -15.7857      2.00000
    141     -15.7235      2.00000
    142     -15.7214      2.00000
    143     -15.6601      2.00000
    144     -15.5824      2.00000
    145     -15.5254      2.00000
    146     -15.5223      2.00000
    147     -15.4982      2.00000
    148     -15.4287      2.00000
    149     -15.4127      2.00000
    150     -15.3969      2.00000
    151     -15.3904      2.00000
    152     -15.3789      2.00000
    153     -15.3495      2.00000
    154     -15.3327      2.00000
    155     -15.3167      2.00000
    156     -15.2933      2.00000
    157     -15.2696      2.00000
    158     -15.2409      2.00000
    159     -15.2257      2.00000
    160     -15.2172      2.00000
    161     -15.1950      2.00000
    162     -15.1929      2.00000
    163     -15.1783      2.00000
    164     -15.1771      2.00000
    165     -15.1720      2.00000
    166     -15.1609      2.00000
    167     -15.1519      2.00000
    168     -15.1338      2.00000
    169     -15.1079      2.00000
    170     -15.0962      2.00000
    171     -15.0797      2.00000
    172     -15.0662      2.00000
    173     -15.0480      2.00000
    174     -15.0396      2.00000
    175     -15.0252      2.00000
    176     -15.0032      2.00000
    177     -14.9975      2.00000
    178     -14.9877      2.00000
    179     -14.9735      2.00000
    180     -14.9566      2.00000
    181     -14.9341      2.00000
    182     -14.9245      2.00000
    183     -14.9085      2.00000
    184     -14.8947      2.00000
    185     -14.8895      2.00000
    186     -14.8647      2.00000
    187     -14.8526      2.00000
    188     -14.8399      2.00000
    189     -14.8269      2.00000
    190     -14.7866      2.00000
    191     -14.7792      2.00000
    192     -14.7643      2.00000
    193     -14.7567      2.00000
    194     -14.7271      2.00000
    195     -14.7133      2.00000
    196     -14.5508      2.00000
    197     -14.5275      2.00000
    198     -14.4546      2.00000
    199      -6.5539      2.00000
    200      -5.4353      2.00000
    201      -5.3234      2.00000
    202      -5.2957      2.00000
    203      -5.0968      2.00000
    204      -5.0711      2.00000
    205      -4.9985      2.00000
    206      -4.9612      2.00000
    207      -4.9551      2.00000
    208      -4.9349      2.00000
    209      -4.8806      2.00000
    210      -4.7990      2.00000
    211      -4.7894      2.00000
    212      -4.7472      2.00000
    213      -4.6984      2.00000
    214      -4.6726      2.00000
    215      -4.6644      2.00000
    216      -4.6021      2.00000
    217      -4.5334      2.00000
    218      -3.7080      2.00000
    219      -3.5104      2.00000
    220      -3.3965      2.00000
    221      -3.2769      2.00000
    222      -3.2459      2.00000
    223      -3.1712      2.00000
    224      -3.1411      2.00000
    225      -3.0900      2.00000
    226      -3.0777      2.00000
    227      -3.0434      2.00000
    228      -3.0112      2.00000
    229      -2.9855      2.00000
    230      -2.9823      2.00000
    231      -2.9663      2.00000
    232      -2.9568      2.00000
    233      -2.9141      2.00000
    234      -2.8957      2.00000
    235      -2.8709      2.00000
    236      -2.8221      2.00000
    237      -2.8000      2.00000
    238      -2.7912      2.00000
    239      -2.7625      2.00000
    240      -2.7335      2.00000
    241      -2.7318      2.00000
    242      -2.7249      2.00000
    243      -2.7161      2.00000
    244      -2.7026      2.00000
    245      -2.6952      2.00000
    246      -2.6838      2.00000
    247      -2.6547      2.00000
    248      -2.6466      2.00000
    249      -2.6194      2.00000
    250      -2.5933      2.00000
    251      -2.5897      2.00000
    252      -2.5612      2.00000
    253      -2.5544      2.00000
    254      -2.5405      2.00000
    255      -2.5123      2.00000
    256      -2.4959      2.00000
    257      -2.4749      2.00000
    258      -2.4430      2.00000
    259      -2.4332      2.00000
    260      -2.3909      2.00000
    261      -2.3860      2.00000
    262      -2.3736      2.00000
    263      -2.3388      2.00000
    264      -2.3297      2.00000
    265      -2.2975      2.00000
    266      -2.2753      2.00000
    267      -2.2376      2.00000
    268      -2.2127      2.00000
    269      -2.2031      2.00000
    270      -2.1775      2.00000
    271      -2.1734      2.00000
    272      -2.1395      2.00000
    273      -2.1190      2.00000
    274      -2.0836      2.00000
    275      -2.0281      2.00000
    276      -1.9447      2.00000
    277      -1.6328      2.00000
    278      -1.5514      2.00000
    279      -1.2133      2.00000
    280      -1.1588      2.00000
    281      -1.0992      2.00000
    282      -1.0816      2.00000
    283      -0.9992      2.00000
    284      -0.9756      2.00000
    285      -0.9445      2.00000
    286      -0.8918      2.00000
    287      -0.8553      2.00000
    288      -0.8366      2.00000
    289      -0.7970      2.00000
    290      -0.7854      2.00000
    291      -0.7596      2.00000
    292      -0.7367      2.00000
    293      -0.7297      2.00000
    294      -0.7247      2.00000
    295      -0.6886      2.00000
    296      -0.6700      2.00000
    297      -0.6568      2.00000
    298      -0.6499      2.00000
    299      -0.6308      2.00000
    300      -0.6184      2.00000
    301      -0.5936      2.00000
    302      -0.5647      2.00000
    303      -0.5469      2.00000
    304      -0.5392      2.00000
    305      -0.5337      2.00000
    306      -0.4960      2.00000
    307      -0.4779      2.00000
    308      -0.4565      2.00000
    309      -0.4496      2.00000
    310      -0.4227      2.00000
    311      -0.3911      2.00000
    312      -0.3885      2.00000
    313      -0.3778      2.00000
    314      -0.3599      2.00000
    315      -0.3394      2.00000
    316      -0.3213      2.00000
    317      -0.3088      2.00000
    318      -0.2971      2.00000
    319      -0.2847      2.00000
    320      -0.2721      2.00000
    321      -0.2649      2.00000
    322      -0.2447      2.00000
    323      -0.2330      2.00000
    324      -0.2250      2.00000
    325      -0.2081      2.00000
    326      -0.2053      2.00000
    327      -0.1741      2.00000
    328      -0.1580      2.00000
    329      -0.1501      2.00000
    330      -0.1376      2.00000
    331      -0.1141      2.00000
    332      -0.1054      2.00000
    333      -0.0794      2.00000
    334      -0.0677      2.00000
    335      -0.0362      2.00000
    336      -0.0116      2.00000
    337      -0.0033      2.00000
    338       0.0137      2.00000
    339       0.0295      2.00000
    340       0.0474      2.00000
    341       0.0671      2.00000
    342       0.0735      2.00000
    343       0.0785      2.00000
    344       0.1378      2.00000
    345       0.1584      2.00000
    346       0.1637      2.00000
    347       0.1986      2.00000
    348       0.2134      2.00000
    349       0.2286      2.00000
    350       0.2479      2.00000
    351       0.2558      2.00000
    352       0.2796      2.00000
    353       0.3095      2.00000
    354       0.3355      2.00000
    355       0.3408      2.00000
    356       0.3873      2.00000
    357       0.4058      2.00000
    358       0.4307      2.00000
    359       0.4512      2.00000
    360       0.4825      2.00000
    361       0.4908      2.00000
    362       0.5186      2.00000
    363       0.5510      2.00000
    364       0.5642      2.00000
    365       0.6484      2.00000
    366       0.6834      2.00000
    367       0.6970      2.00000
    368       0.7128      2.00000
    369       0.7262      2.00000
    370       0.7746      2.00000
    371       0.8581      2.00000
    372       0.8830      2.00000
    373       0.9191      2.00000
    374       0.9408      2.00000
    375       0.9755      2.00000
    376       1.0026      2.00000
    377       1.0362      2.00000
    378       1.0579      2.00000
    379       1.0732      2.00000
    380       1.1003      2.00000
    381       1.1114      2.00000
    382       1.1281      2.00000
    383       1.1518      2.00000
    384       1.1631      2.00000
    385       1.1799      2.00000
    386       1.2090      2.00000
    387       1.2301      2.00000
    388       1.2448      2.00000
    389       1.2503      2.00000
    390       1.2580      2.00000
    391       1.2709      2.00000
    392       1.2905      2.00000
    393       1.3037      2.00000
    394       1.3321      2.00000
    395       1.3372      2.00000
    396       1.3469      2.00000
    397       1.3717      2.00000
    398       1.3821      2.00000
    399       1.4013      2.00000
    400       1.4136      2.00000
    401       1.4194      2.00000
    402       1.4346      2.00000
    403       1.4437      2.00000
    404       1.4571      2.00000
    405       1.4685      2.00000
    406       1.4847      2.00000
    407       1.4944      2.00000
    408       1.5034      2.00000
    409       1.5204      2.00000
    410       1.5302      2.00000
    411       1.5572      2.00000
    412       1.5809      2.00000
    413       1.5901      2.00000
    414       1.6149      2.00000
    415       1.6178      2.00000
    416       1.6237      2.00000
    417       1.6416      2.00000
    418       1.6701      2.00000
    419       1.6893      2.00000
    420       1.7095      2.00000
    421       1.7245      2.00000
    422       1.7458      2.00000
    423       1.7600      2.00000
    424       1.7872      2.00000
    425       1.8032      2.00000
    426       1.8171      2.00000
    427       1.8351      2.00000
    428       1.8810      2.00000
    429       1.9333      2.00000
    430       1.9658      2.00000
    431       1.9941      2.00000
    432       2.0465      2.00000
    433       7.2781      0.00000
    434       7.8691      0.00000
    435       8.0175      0.00000
    436       8.0762      0.00000
    437       8.1073      0.00000
    438       8.1232      0.00000
    439       8.2750      0.00000
    440       8.3596      0.00000
    441       8.3701      0.00000
    442       8.4442      0.00000
    443       8.4621      0.00000
    444       8.5070      0.00000
    445       8.5197      0.00000
    446       8.5711      0.00000
    447       8.6206      0.00000
    448       8.6409      0.00000
    449       8.6670      0.00000
    450       8.6961      0.00000
    451       8.7459      0.00000
    452       8.7469      0.00000
    453       8.7582      0.00000
    454       8.7915      0.00000
    455       8.8188      0.00000
    456       8.8411      0.00000
    457       8.8813      0.00000
    458       8.8900      0.00000
    459       8.9093      0.00000
    460       8.9274      0.00000
    461       8.9387      0.00000
    462       8.9508      0.00000
    463       8.9726      0.00000
    464       9.0121      0.00000
    465       9.0294      0.00000
    466       9.0368      0.00000
    467       9.0630      0.00000
    468       9.0847      0.00000
    469       9.0952      0.00000
    470       9.1138      0.00000
    471       9.1374      0.00000
    472       9.1476      0.00000
    473       9.1602      0.00000
    474       9.1749      0.00000
    475       9.1947      0.00000
    476       9.2114      0.00000
    477       9.2258      0.00000
    478       9.2376      0.00000
    479       9.2675      0.00000
    480       9.2787      0.00000
    481       9.2984      0.00000
    482       9.3183      0.00000
    483       9.3231      0.00000
    484       9.3365      0.00000
    485       9.3542      0.00000
    486       9.3656      0.00000
    487       9.3742      0.00000
    488       9.3799      0.00000
    489       9.4017      0.00000
    490       9.4226      0.00000
    491       9.4394      0.00000
    492       9.4443      0.00000
    493       9.4596      0.00000
    494       9.4898      0.00000
    495       9.5094      0.00000
    496       9.5174      0.00000
    497       9.5312      0.00000
    498       9.5454      0.00000
    499       9.5519      0.00000
    500       9.5599      0.00000
    501       9.5783      0.00000
    502       9.5939      0.00000
    503       9.5995      0.00000
    504       9.6071      0.00000
    505       9.6262      0.00000
    506       9.6375      0.00000
    507       9.6505      0.00000
    508       9.6533      0.00000
    509       9.6787      0.00000
    510       9.6897      0.00000
    511       9.6966      0.00000
    512       9.7196      0.00000
    513       9.7204      0.00000
    514       9.7473      0.00000
    515       9.7520      0.00000
    516       9.7581      0.00000
    517       9.8110      0.00000
    518       9.8264      0.00000
    519       9.8397      0.00000
    520       9.8516      0.00000
    521       9.8630      0.00000
    522       9.8790      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3983      2.00000
      2     -36.2612      2.00000
      3     -36.2393      2.00000
      4     -36.1973      2.00000
      5     -36.1650      2.00000
      6     -36.1299      2.00000
      7     -36.1222      2.00000
      8     -35.9744      2.00000
      9     -35.9083      2.00000
     10     -35.8954      2.00000
     11     -35.8570      2.00000
     12     -35.8087      2.00000
     13     -35.7825      2.00000
     14     -35.7668      2.00000
     15     -35.7587      2.00000
     16     -35.7295      2.00000
     17     -35.7186      2.00000
     18     -35.7094      2.00000
     19     -35.6954      2.00000
     20     -35.6865      2.00000
     21     -35.6488      2.00000
     22     -35.5438      2.00000
     23     -35.5373      2.00000
     24     -35.5318      2.00000
     25     -35.5227      2.00000
     26     -35.4948      2.00000
     27     -35.4930      2.00000
     28     -35.4333      2.00000
     29     -35.4306      2.00000
     30     -35.4293      2.00000
     31     -18.9607      2.00000
     32     -18.6676      2.00000
     33     -18.5947      2.00000
     34     -18.4286      2.00000
     35     -18.3833      2.00000
     36     -18.3458      2.00000
     37     -18.2925      2.00000
     38     -18.2826      2.00000
     39     -18.2268      2.00000
     40     -18.2101      2.00000
     41     -18.1242      2.00000
     42     -18.0964      2.00000
     43     -18.0370      2.00000
     44     -18.0326      2.00000
     45     -18.0161      2.00000
     46     -17.9999      2.00000
     47     -17.9786      2.00000
     48     -17.9093      2.00000
     49     -17.8482      2.00000
     50     -17.6731      2.00000
     51     -17.5842      2.00000
     52     -17.5430      2.00000
     53     -17.5201      2.00000
     54     -17.5038      2.00000
     55     -17.4700      2.00000
     56     -17.4348      2.00000
     57     -17.4033      2.00000
     58     -17.3859      2.00000
     59     -17.3569      2.00000
     60     -17.3432      2.00000
     61     -17.3378      2.00000
     62     -17.3132      2.00000
     63     -17.2946      2.00000
     64     -17.2459      2.00000
     65     -17.2249      2.00000
     66     -17.2172      2.00000
     67     -17.2091      2.00000
     68     -17.1947      2.00000
     69     -17.1845      2.00000
     70     -17.1797      2.00000
     71     -17.1676      2.00000
     72     -17.1464      2.00000
     73     -17.1304      2.00000
     74     -17.1087      2.00000
     75     -17.0988      2.00000
     76     -17.0831      2.00000
     77     -17.0650      2.00000
     78     -17.0452      2.00000
     79     -17.0378      2.00000
     80     -17.0298      2.00000
     81     -17.0219      2.00000
     82     -17.0125      2.00000
     83     -16.9989      2.00000
     84     -16.9854      2.00000
     85     -16.9790      2.00000
     86     -16.9689      2.00000
     87     -16.9605      2.00000
     88     -16.9588      2.00000
     89     -16.9486      2.00000
     90     -16.9381      2.00000
     91     -16.9261      2.00000
     92     -16.9191      2.00000
     93     -16.9033      2.00000
     94     -16.8953      2.00000
     95     -16.8856      2.00000
     96     -16.8682      2.00000
     97     -16.8608      2.00000
     98     -16.8466      2.00000
     99     -16.8364      2.00000
    100     -16.8272      2.00000
    101     -16.8181      2.00000
    102     -16.8145      2.00000
    103     -16.7943      2.00000
    104     -16.7876      2.00000
    105     -16.7830      2.00000
    106     -16.7749      2.00000
    107     -16.7676      2.00000
    108     -16.7651      2.00000
    109     -16.7432      2.00000
    110     -16.7378      2.00000
    111     -16.7286      2.00000
    112     -16.7267      2.00000
    113     -16.7070      2.00000
    114     -16.7013      2.00000
    115     -16.6975      2.00000
    116     -16.6842      2.00000
    117     -16.6746      2.00000
    118     -16.6718      2.00000
    119     -16.6528      2.00000
    120     -16.6406      2.00000
    121     -16.6222      2.00000
    122     -16.6161      2.00000
    123     -16.5974      2.00000
    124     -16.5890      2.00000
    125     -16.5839      2.00000
    126     -16.5721      2.00000
    127     -16.5650      2.00000
    128     -16.5520      2.00000
    129     -16.5428      2.00000
    130     -16.5419      2.00000
    131     -16.5294      2.00000
    132     -16.4862      2.00000
    133     -16.4666      2.00000
    134     -16.4348      2.00000
    135     -16.4300      2.00000
    136     -16.3992      2.00000
    137     -16.3956      2.00000
    138     -16.3654      2.00000
    139     -16.3358      2.00000
    140     -15.8055      2.00000
    141     -15.7238      2.00000
    142     -15.7028      2.00000
    143     -15.6500      2.00000
    144     -15.5877      2.00000
    145     -15.5226      2.00000
    146     -15.5194      2.00000
    147     -15.4855      2.00000
    148     -15.4524      2.00000
    149     -15.4145      2.00000
    150     -15.4053      2.00000
    151     -15.3889      2.00000
    152     -15.3547      2.00000
    153     -15.3404      2.00000
    154     -15.3355      2.00000
    155     -15.3218      2.00000
    156     -15.2961      2.00000
    157     -15.2770      2.00000
    158     -15.2411      2.00000
    159     -15.2200      2.00000
    160     -15.2094      2.00000
    161     -15.2081      2.00000
    162     -15.1946      2.00000
    163     -15.1884      2.00000
    164     -15.1702      2.00000
    165     -15.1685      2.00000
    166     -15.1631      2.00000
    167     -15.1547      2.00000
    168     -15.1298      2.00000
    169     -15.1031      2.00000
    170     -15.0924      2.00000
    171     -15.0816      2.00000
    172     -15.0715      2.00000
    173     -15.0449      2.00000
    174     -15.0419      2.00000
    175     -15.0278      2.00000
    176     -15.0055      2.00000
    177     -14.9962      2.00000
    178     -14.9850      2.00000
    179     -14.9766      2.00000
    180     -14.9570      2.00000
    181     -14.9347      2.00000
    182     -14.9212      2.00000
    183     -14.9121      2.00000
    184     -14.8906      2.00000
    185     -14.8863      2.00000
    186     -14.8637      2.00000
    187     -14.8551      2.00000
    188     -14.8421      2.00000
    189     -14.8227      2.00000
    190     -14.7906      2.00000
    191     -14.7836      2.00000
    192     -14.7645      2.00000
    193     -14.7554      2.00000
    194     -14.7269      2.00000
    195     -14.7147      2.00000
    196     -14.5503      2.00000
    197     -14.5271      2.00000
    198     -14.4550      2.00000
    199      -6.5518      2.00000
    200      -5.4395      2.00000
    201      -5.3636      2.00000
    202      -5.2425      2.00000
    203      -5.0915      2.00000
    204      -5.0765      2.00000
    205      -4.9912      2.00000
    206      -4.9696      2.00000
    207      -4.9650      2.00000
    208      -4.9330      2.00000
    209      -4.8782      2.00000
    210      -4.7971      2.00000
    211      -4.7889      2.00000
    212      -4.7507      2.00000
    213      -4.7060      2.00000
    214      -4.6733      2.00000
    215      -4.6589      2.00000
    216      -4.5978      2.00000
    217      -4.5339      2.00000
    218      -3.7013      2.00000
    219      -3.4748      2.00000
    220      -3.3941      2.00000
    221      -3.2723      2.00000
    222      -3.2437      2.00000
    223      -3.1490      2.00000
    224      -3.1146      2.00000
    225      -3.0945      2.00000
    226      -3.0775      2.00000
    227      -3.0641      2.00000
    228      -3.0178      2.00000
    229      -2.9975      2.00000
    230      -2.9815      2.00000
    231      -2.9573      2.00000
    232      -2.9466      2.00000
    233      -2.9202      2.00000
    234      -2.8999      2.00000
    235      -2.8655      2.00000
    236      -2.8380      2.00000
    237      -2.8125      2.00000
    238      -2.7916      2.00000
    239      -2.7687      2.00000
    240      -2.7482      2.00000
    241      -2.7411      2.00000
    242      -2.7399      2.00000
    243      -2.7203      2.00000
    244      -2.7042      2.00000
    245      -2.6925      2.00000
    246      -2.6660      2.00000
    247      -2.6633      2.00000
    248      -2.6319      2.00000
    249      -2.6212      2.00000
    250      -2.5924      2.00000
    251      -2.5779      2.00000
    252      -2.5697      2.00000
    253      -2.5562      2.00000
    254      -2.5538      2.00000
    255      -2.5093      2.00000
    256      -2.4957      2.00000
    257      -2.4742      2.00000
    258      -2.4403      2.00000
    259      -2.4113      2.00000
    260      -2.4015      2.00000
    261      -2.3954      2.00000
    262      -2.3785      2.00000
    263      -2.3427      2.00000
    264      -2.3319      2.00000
    265      -2.3020      2.00000
    266      -2.2772      2.00000
    267      -2.2557      2.00000
    268      -2.2223      2.00000
    269      -2.2024      2.00000
    270      -2.1863      2.00000
    271      -2.1764      2.00000
    272      -2.1435      2.00000
    273      -2.1173      2.00000
    274      -2.0781      2.00000
    275      -2.0196      2.00000
    276      -1.9454      2.00000
    277      -1.6348      2.00000
    278      -1.6071      2.00000
    279      -1.2244      2.00000
    280      -1.1343      2.00000
    281      -1.0705      2.00000
    282      -1.0401      2.00000
    283      -1.0096      2.00000
    284      -0.9743      2.00000
    285      -0.9535      2.00000
    286      -0.8796      2.00000
    287      -0.8697      2.00000
    288      -0.8141      2.00000
    289      -0.8109      2.00000
    290      -0.7837      2.00000
    291      -0.7660      2.00000
    292      -0.7563      2.00000
    293      -0.7202      2.00000
    294      -0.7100      2.00000
    295      -0.7009      2.00000
    296      -0.6845      2.00000
    297      -0.6731      2.00000
    298      -0.6463      2.00000
    299      -0.6296      2.00000
    300      -0.6218      2.00000
    301      -0.6100      2.00000
    302      -0.5569      2.00000
    303      -0.5468      2.00000
    304      -0.5378      2.00000
    305      -0.5234      2.00000
    306      -0.4923      2.00000
    307      -0.4664      2.00000
    308      -0.4528      2.00000
    309      -0.4363      2.00000
    310      -0.4280      2.00000
    311      -0.3832      2.00000
    312      -0.3759      2.00000
    313      -0.3701      2.00000
    314      -0.3518      2.00000
    315      -0.3429      2.00000
    316      -0.3158      2.00000
    317      -0.3096      2.00000
    318      -0.2988      2.00000
    319      -0.2871      2.00000
    320      -0.2790      2.00000
    321      -0.2663      2.00000
    322      -0.2393      2.00000
    323      -0.2301      2.00000
    324      -0.2195      2.00000
    325      -0.2099      2.00000
    326      -0.2037      2.00000
    327      -0.1797      2.00000
    328      -0.1666      2.00000
    329      -0.1407      2.00000
    330      -0.1283      2.00000
    331      -0.1231      2.00000
    332      -0.1179      2.00000
    333      -0.0877      2.00000
    334      -0.0683      2.00000
    335      -0.0496      2.00000
    336      -0.0134      2.00000
    337       0.0069      2.00000
    338       0.0144      2.00000
    339       0.0370      2.00000
    340       0.0462      2.00000
    341       0.0724      2.00000
    342       0.0860      2.00000
    343       0.0933      2.00000
    344       0.1250      2.00000
    345       0.1556      2.00000
    346       0.1743      2.00000
    347       0.1977      2.00000
    348       0.2161      2.00000
    349       0.2224      2.00000
    350       0.2462      2.00000
    351       0.2538      2.00000
    352       0.2805      2.00000
    353       0.3063      2.00000
    354       0.3371      2.00000
    355       0.3509      2.00000
    356       0.3842      2.00000
    357       0.4083      2.00000
    358       0.4223      2.00000
    359       0.4526      2.00000
    360       0.4788      2.00000
    361       0.4953      2.00000
    362       0.5270      2.00000
    363       0.5515      2.00000
    364       0.5574      2.00000
    365       0.6496      2.00000
    366       0.6723      2.00000
    367       0.6816      2.00000
    368       0.7090      2.00000
    369       0.7250      2.00000
    370       0.8419      2.00000
    371       0.8588      2.00000
    372       0.8774      2.00000
    373       0.9213      2.00000
    374       0.9507      2.00000
    375       0.9625      2.00000
    376       1.0007      2.00000
    377       1.0257      2.00000
    378       1.0471      2.00000
    379       1.0585      2.00000
    380       1.0843      2.00000
    381       1.0963      2.00000
    382       1.1105      2.00000
    383       1.1560      2.00000
    384       1.1739      2.00000
    385       1.1992      2.00000
    386       1.2171      2.00000
    387       1.2236      2.00000
    388       1.2441      2.00000
    389       1.2513      2.00000
    390       1.2605      2.00000
    391       1.2706      2.00000
    392       1.2841      2.00000
    393       1.3026      2.00000
    394       1.3301      2.00000
    395       1.3390      2.00000
    396       1.3478      2.00000
    397       1.3715      2.00000
    398       1.3920      2.00000
    399       1.4006      2.00000
    400       1.4097      2.00000
    401       1.4191      2.00000
    402       1.4290      2.00000
    403       1.4368      2.00000
    404       1.4637      2.00000
    405       1.4751      2.00000
    406       1.4817      2.00000
    407       1.5089      2.00000
    408       1.5097      2.00000
    409       1.5244      2.00000
    410       1.5387      2.00000
    411       1.5576      2.00000
    412       1.5727      2.00000
    413       1.6000      2.00000
    414       1.6082      2.00000
    415       1.6163      2.00000
    416       1.6226      2.00000
    417       1.6474      2.00000
    418       1.6612      2.00000
    419       1.6940      2.00000
    420       1.7059      2.00000
    421       1.7166      2.00000
    422       1.7361      2.00000
    423       1.7667      2.00000
    424       1.7824      2.00000
    425       1.8024      2.00000
    426       1.8161      2.00000
    427       1.8396      2.00000
    428       1.8778      2.00000
    429       1.9358      2.00000
    430       1.9669      2.00000
    431       1.9933      2.00000
    432       2.0461      2.00000
    433       7.2167      0.00000
    434       7.9342      0.00000
    435       7.9888      0.00000
    436       8.0658      0.00000
    437       8.0886      0.00000
    438       8.1363      0.00000
    439       8.2709      0.00000
    440       8.3250      0.00000
    441       8.3902      0.00000
    442       8.4668      0.00000
    443       8.4890      0.00000
    444       8.5192      0.00000
    445       8.5631      0.00000
    446       8.5905      0.00000
    447       8.6037      0.00000
    448       8.6212      0.00000
    449       8.6612      0.00000
    450       8.6845      0.00000
    451       8.7111      0.00000
    452       8.7233      0.00000
    453       8.7505      0.00000
    454       8.8052      0.00000
    455       8.8199      0.00000
    456       8.8444      0.00000
    457       8.8556      0.00000
    458       8.8817      0.00000
    459       8.8940      0.00000
    460       8.9411      0.00000
    461       8.9655      0.00000
    462       8.9782      0.00000
    463       8.9999      0.00000
    464       9.0115      0.00000
    465       9.0251      0.00000
    466       9.0479      0.00000
    467       9.0509      0.00000
    468       9.0892      0.00000
    469       9.1034      0.00000
    470       9.1228      0.00000
    471       9.1401      0.00000
    472       9.1595      0.00000
    473       9.1867      0.00000
    474       9.1928      0.00000
    475       9.2157      0.00000
    476       9.2219      0.00000
    477       9.2302      0.00000
    478       9.2407      0.00000
    479       9.2450      0.00000
    480       9.2700      0.00000
    481       9.2830      0.00000
    482       9.2992      0.00000
    483       9.3272      0.00000
    484       9.3436      0.00000
    485       9.3607      0.00000
    486       9.3626      0.00000
    487       9.3664      0.00000
    488       9.3926      0.00000
    489       9.3983      0.00000
    490       9.4139      0.00000
    491       9.4171      0.00000
    492       9.4324      0.00000
    493       9.4708      0.00000
    494       9.4733      0.00000
    495       9.5002      0.00000
    496       9.5195      0.00000
    497       9.5383      0.00000
    498       9.5431      0.00000
    499       9.5673      0.00000
    500       9.5749      0.00000
    501       9.5812      0.00000
    502       9.5883      0.00000
    503       9.6034      0.00000
    504       9.6144      0.00000
    505       9.6296      0.00000
    506       9.6453      0.00000
    507       9.6592      0.00000
    508       9.6740      0.00000
    509       9.6911      0.00000
    510       9.7004      0.00000
    511       9.7047      0.00000
    512       9.7141      0.00000
    513       9.7257      0.00000
    514       9.7488      0.00000
    515       9.7559      0.00000
    516       9.7857      0.00000
    517       9.8029      0.00000
    518       9.8075      0.00000
    519       9.8288      0.00000
    520       9.8462      0.00000
    521       9.8676      0.00000
    522       9.8763      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.035  10.332   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.271
 -0.030   0.038  10.230  -0.035  -0.027 -12.144   0.047   0.036
  0.082  -0.105  -0.035  10.332   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.271   0.036  -0.096 -12.199
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16946.02435-16763.87755-15835.70064    21.85807    -8.96192   -55.45685
  Hartree  5564.36459  5654.87725  6093.72942    11.52377     3.90128   -25.32678
  E(xc)   -4053.92549 -4053.24081 -4048.94902     0.15820    -0.25173    -0.13109
  Local   -1897.61011 -2151.94971 -3454.00166   -27.51076    -4.56850    73.98363
  n-local -2183.60939 -2183.07739 -2199.81756     0.86893     0.98153    -0.59022
  augment  1164.21014  1163.15711  1164.86681    -0.52455     0.46440     0.53545
  Kinetic 15139.99823 15119.36776 15066.96553   -10.48869     7.53851     6.77889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.69289   -50.83985   -49.00363    -4.11503    -0.89642    -0.20697
  in kB     -47.61547   -49.71492   -47.91933    -4.02398    -0.87658    -0.20239
  external pressure =      -48.42 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.954E+02 0.361E+01 0.997E+02   -.113E+03 0.601E+01 -.126E+03   0.177E+02 -.963E+01 0.266E+02   -.495E-04 -.325E-04 -.137E-03
   0.974E+02 0.186E+01 0.101E+03   -.118E+03 0.578E+01 -.127E+03   0.204E+02 -.764E+01 0.264E+02   -.191E-03 -.246E-03 0.724E-03
   0.106E+03 0.741E+01 0.893E+02   -.123E+03 0.275E+01 -.115E+03   0.178E+02 -.102E+02 0.257E+02   -.289E-03 0.287E-04 -.924E-03
   -.884E+02 0.435E+01 -.963E+02   0.105E+03 -.157E+02 0.122E+03   -.164E+02 0.114E+02 -.261E+02   0.150E-03 -.980E-04 0.331E-03
   -.111E+03 0.344E+01 -.105E+03   0.130E+03 -.126E+02 0.133E+03   -.189E+02 0.920E+01 -.275E+02   -.169E-03 -.938E-04 -.617E-03
   -.893E+02 -.155E+01 -.101E+03   0.106E+03 -.898E+01 0.128E+03   -.168E+02 0.105E+02 -.275E+02   -.572E-04 0.436E-04 -.236E-03
   -.502E+02 0.788E+02 0.996E+02   0.510E+02 -.986E+02 -.126E+03   -.849E+00 0.199E+02 0.265E+02   -.557E-05 -.320E-04 -.224E-03
   -.562E+02 0.767E+02 0.101E+03   0.603E+02 -.974E+02 -.128E+03   -.408E+01 0.207E+02 0.270E+02   0.752E-04 0.137E-03 0.669E-03
   -.611E+02 0.897E+02 0.844E+02   0.613E+02 -.110E+03 -.109E+03   -.205E+00 0.203E+02 0.249E+02   0.284E-03 -.140E-03 -.868E-03
   0.403E+02 -.729E+02 -.963E+02   -.389E+02 0.925E+02 0.123E+03   -.133E+01 -.196E+02 -.264E+02   -.118E-03 -.102E-04 0.308E-03
   0.675E+02 -.867E+02 -.105E+03   -.701E+02 0.107E+03 0.132E+03   0.255E+01 -.206E+02 -.276E+02   0.303E-04 0.255E-03 -.254E-03
   0.452E+02 -.749E+02 -.101E+03   -.447E+02 0.946E+02 0.129E+03   -.517E+00 -.197E+02 -.274E+02   -.599E-04 -.457E-04 -.942E-04
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.992E+01 0.269E+02   0.123E-03 0.660E-04 -.181E-03
   -.361E+02 -.825E+02 0.991E+02   0.529E+02 0.917E+02 -.127E+03   -.169E+02 -.918E+01 0.277E+02   0.301E-03 0.432E-03 0.577E-03
   -.436E+02 -.918E+02 0.103E+03   0.606E+02 0.101E+03 -.130E+03   -.170E+02 -.888E+01 0.261E+02   -.133E-03 0.158E-03 -.575E-03
   0.397E+02 0.691E+02 -.106E+03   -.567E+02 -.767E+02 0.133E+03   0.170E+02 0.762E+01 -.274E+02   -.733E-04 0.617E-05 0.284E-03
   0.541E+02 0.693E+02 -.102E+03   -.719E+02 -.771E+02 0.130E+03   0.179E+02 0.791E+01 -.281E+02   0.149E-03 -.818E-04 -.457E-03
   0.413E+02 0.766E+02 -.102E+03   -.586E+02 -.855E+02 0.130E+03   0.173E+02 0.886E+01 -.278E+02   0.548E-04 0.426E-04 -.305E-03
   -.913E+02 -.485E+01 0.101E+03   0.109E+03 -.435E+01 -.128E+03   -.173E+02 0.919E+01 0.273E+02   0.723E-04 -.887E-05 -.364E-03
   -.995E+02 -.482E+00 0.991E+02   0.116E+03 -.913E+01 -.128E+03   -.164E+02 0.961E+01 0.287E+02   -.117E-03 -.224E-03 0.153E-02
   -.919E+02 -.705E+00 0.103E+03   0.109E+03 -.893E+01 -.129E+03   -.170E+02 0.962E+01 0.264E+02   0.148E-03 -.142E-03 -.619E-03
   0.855E+02 0.364E+00 -.103E+03   -.102E+03 0.102E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   0.146E-04 -.903E-04 -.508E-03
   0.869E+02 -.646E+00 -.892E+02   -.102E+03 0.116E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.353E-03 -.201E-03 0.190E-02
   0.848E+02 0.548E+01 -.102E+03   -.101E+03 0.447E+01 0.130E+03   0.164E+02 -.997E+01 -.281E+02   -.161E-03 0.768E-04 -.829E-03
   0.519E+02 -.786E+02 0.100E+03   -.520E+02 0.986E+02 -.128E+03   0.142E+00 -.200E+02 0.272E+02   -.120E-03 0.817E-04 -.519E-03
   0.588E+02 -.794E+02 0.101E+03   -.586E+02 0.990E+02 -.129E+03   -.160E+00 -.196E+02 0.283E+02   0.308E-04 0.440E-04 0.141E-02
   0.497E+02 -.788E+02 0.103E+03   -.496E+02 0.984E+02 -.130E+03   -.415E-01 -.196E+02 0.266E+02   -.119E-03 0.251E-04 -.501E-03
   -.445E+02 0.752E+02 -.102E+03   0.431E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.683E-04 0.793E-04 -.585E-03
   -.468E+02 0.805E+02 -.837E+02   0.434E+02 -.998E+02 0.109E+03   0.336E+01 0.193E+02 -.257E+02   0.179E-03 0.988E-04 0.132E-02
   -.494E+02 0.759E+02 -.101E+03   0.488E+02 -.958E+02 0.129E+03   0.646E+00 0.199E+02 -.281E+02   0.118E-03 0.131E-03 -.978E-03
   0.422E+02 0.838E+02 0.101E+03   -.591E+02 -.956E+02 -.128E+03   0.169E+02 0.119E+02 0.269E+02   0.175E-03 0.112E-03 -.212E-03
   0.514E+02 0.636E+02 0.105E+03   -.672E+02 -.741E+02 -.131E+03   0.158E+02 0.106E+02 0.257E+02   0.225E-03 -.618E-05 0.171E-02
   0.458E+02 0.807E+02 0.989E+02   -.631E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.334E-04 -.113E-04 -.704E-03
   -.444E+02 -.762E+02 -.101E+03   0.621E+02 0.854E+02 0.128E+03   -.176E+02 -.919E+01 -.269E+02   0.379E-04 0.626E-04 -.435E-03
   -.498E+02 -.754E+02 -.102E+03   0.679E+02 0.846E+02 0.128E+03   -.181E+02 -.919E+01 -.253E+02   0.170E-03 0.361E-03 0.156E-02
   -.410E+02 -.827E+02 -.986E+02   0.586E+02 0.934E+02 0.126E+03   -.176E+02 -.106E+02 -.277E+02   -.885E-05 0.500E-04 -.533E-03
   -.652E+02 -.237E+02 -.224E+01   0.909E+02 0.429E+02 0.260E+01   -.258E+02 -.191E+02 -.351E+00   -.268E-04 0.113E-03 -.317E-03
   -.749E+02 -.255E+02 -.830E+01   0.101E+03 0.448E+02 0.973E+01   -.259E+02 -.192E+02 -.142E+01   0.855E-04 0.278E-03 0.117E-02
   -.657E+02 -.250E+02 -.741E-01   0.918E+02 0.439E+02 0.471E+00   -.261E+02 -.189E+02 -.392E+00   0.195E-03 -.121E-04 -.973E-03
   0.619E+02 0.247E+02 0.292E+01   -.878E+02 -.435E+02 -.336E+01   0.259E+02 0.188E+02 0.438E+00   0.166E-03 0.231E-03 -.202E-03
   0.762E+02 0.209E+02 0.197E+01   -.100E+03 -.422E+02 -.240E+01   0.239E+02 0.213E+02 0.421E+00   0.452E-04 0.364E-03 0.491E-03
   0.641E+02 0.228E+02 0.179E+01   -.898E+02 -.418E+02 -.175E+01   0.257E+02 0.191E+02 -.447E-01   -.305E-04 0.130E-03 -.218E-03
   0.524E+02 -.410E+02 -.231E+01   -.819E+02 0.538E+02 0.245E+01   0.295E+02 -.127E+02 -.141E+00   0.114E-03 -.389E-04 -.273E-03
   0.532E+02 -.343E+02 -.552E+01   -.826E+02 0.480E+02 0.527E+01   0.294E+02 -.137E+02 0.255E+00   0.936E-04 0.404E-04 0.116E-02
   0.511E+02 -.483E+02 0.335E+01   -.804E+02 0.613E+02 -.286E+01   0.293E+02 -.130E+02 -.494E+00   0.869E-04 -.119E-03 -.902E-03
   -.520E+02 0.472E+02 0.244E+01   0.811E+02 -.600E+02 -.296E+01   -.292E+02 0.128E+02 0.523E+00   0.111E-03 -.151E-05 -.247E-03
   -.607E+02 0.145E+02 0.452E+01   0.914E+02 -.251E+02 -.490E+01   -.308E+02 0.106E+02 0.380E+00   -.251E-03 0.501E-05 0.579E-03
   -.521E+02 0.426E+02 0.186E+01   0.815E+02 -.553E+02 -.193E+01   -.294E+02 0.128E+02 0.811E-01   -.241E-04 0.439E-04 -.287E-03
   0.112E+02 0.664E+02 0.304E+01   -.740E+01 -.983E+02 -.334E+01   -.376E+01 0.319E+02 0.302E+00   -.105E-03 0.687E-04 -.241E-03
   0.609E+01 0.692E+02 0.450E+01   -.129E+01 -.101E+03 -.501E+01   -.479E+01 0.317E+02 0.493E+00   -.197E-03 0.735E-04 0.128E-02
   0.967E+01 0.707E+02 0.691E+01   -.593E+01 -.103E+03 -.719E+01   -.373E+01 0.319E+02 0.271E+00   -.116E-03 0.226E-03 -.101E-02
   -.872E+01 -.703E+02 -.826E+01   0.525E+01 0.102E+03 0.911E+01   0.347E+01 -.321E+02 -.841E+00   -.219E-04 0.183E-03 -.269E-03
   0.103E+02 -.593E+02 -.330E+01   -.173E+02 0.907E+02 0.346E+01   0.699E+01 -.314E+02 -.163E+00   -.102E-03 -.725E-04 0.516E-03
   -.108E+02 -.659E+02 -.291E+01   0.700E+01 0.977E+02 0.345E+01   0.376E+01 -.318E+02 -.539E+00   -.427E-04 0.110E-03 -.202E-03
   -.859E+02 0.131E+02 0.424E+01   0.114E+03 0.170E+01 -.521E+01   -.285E+02 -.148E+02 0.970E+00   0.418E-04 0.491E-04 -.252E-03
   -.824E+02 0.440E+01 0.224E+02   0.110E+03 0.113E+02 -.260E+02   -.278E+02 -.157E+02 0.368E+01   -.291E-03 -.345E-03 0.109E-02
   -.872E+02 0.162E+02 0.288E+01   0.116E+03 -.123E+01 -.337E+01   -.285E+02 -.150E+02 0.489E+00   -.162E-03 -.587E-04 -.912E-03
   0.855E+02 -.136E+02 -.298E+01   -.114E+03 -.118E+01 0.274E+01   0.287E+02 0.148E+02 0.245E+00   0.161E-03 0.499E-04 -.245E-03
   0.640E+02 0.100E+02 -.167E+02   -.902E+02 -.266E+02 0.185E+02   0.263E+02 0.166E+02 -.184E+01   -.176E-03 -.285E-03 0.404E-03
   0.852E+02 -.123E+02 0.251E+01   -.114E+03 -.249E+01 -.275E+01   0.285E+02 0.148E+02 0.245E+00   0.164E-04 -.269E-05 -.246E-03
   0.322E+02 -.807E+02 0.478E+01   -.592E+02 0.979E+02 -.582E+01   0.270E+02 -.172E+02 0.105E+01   0.430E-04 0.526E-04 -.292E-03
   0.333E+02 -.750E+02 0.758E+01   -.606E+02 0.920E+02 -.105E+02   0.272E+02 -.170E+02 0.288E+01   0.170E-03 0.323E-03 0.992E-03
   0.322E+02 -.864E+02 0.458E+01   -.594E+02 0.104E+03 -.522E+01   0.272E+02 -.175E+02 0.644E+00   0.280E-03 -.791E-04 -.939E-03
   -.338E+02 0.834E+02 -.194E+01   0.610E+02 -.101E+03 0.150E+01   -.272E+02 0.176E+02 0.450E+00   0.230E-04 0.565E-04 -.206E-03
   -.543E+02 0.535E+02 -.228E+01   0.823E+02 -.671E+02 0.323E+01   -.280E+02 0.136E+02 -.963E+00   0.286E-03 0.237E-03 0.565E-03
   -.319E+02 0.802E+02 0.177E+00   0.589E+02 -.974E+02 -.150E+00   -.270E+02 0.173E+02 -.260E-01   0.736E-04 -.176E-04 -.197E-03
   0.552E+02 0.674E+02 -.250E+01   -.566E+02 -.994E+02 0.238E+01   0.140E+01 0.320E+02 0.133E+00   0.636E-04 0.133E-03 -.296E-03
   0.677E+02 0.703E+02 -.874E+01   -.706E+02 -.103E+03 0.918E+01   0.284E+01 0.322E+02 -.450E+00   0.837E-04 0.804E-03 0.115E-02
   0.559E+02 0.640E+02 -.399E+01   -.574E+02 -.960E+02 0.512E+01   0.143E+01 0.321E+02 -.112E+01   -.204E-03 0.282E-03 -.958E-03
   -.520E+02 -.670E+02 0.100E+02   0.534E+02 0.989E+02 -.122E+02   -.141E+01 -.319E+02 0.211E+01   0.594E-04 0.197E-03 -.206E-03
   -.433E+02 -.657E+02 0.172E+02   0.434E+02 0.972E+02 -.205E+02   -.762E-01 -.316E+02 0.323E+01   0.404E-04 0.594E-03 0.813E-03
   -.546E+02 -.686E+02 0.753E+01   0.560E+02 0.101E+03 -.849E+01   -.142E+01 -.321E+02 0.962E+00   0.577E-04 -.213E-04 -.336E-03
   -.111E+00 0.238E+00 0.304E+02   0.275E+00 0.176E+00 -.633E+02   -.165E+00 -.416E+00 0.329E+02   0.421E-04 -.106E-03 -.280E-03
   -.102E+02 -.222E+02 0.169E+02   0.166E+02 0.365E+02 -.453E+02   -.645E+01 -.144E+02 0.287E+02   0.160E-03 -.285E-03 0.145E-02
   0.222E+01 0.352E+01 0.490E+02   -.222E+01 -.319E+01 -.819E+02   -.256E-02 -.330E+00 0.329E+02   0.867E-04 0.112E-04 -.842E-03
   -.233E+00 -.939E+00 0.286E+02   0.832E+00 0.227E+01 -.613E+02   -.605E+00 -.133E+01 0.327E+02   0.487E-04 -.139E-03 -.126E-03
   0.373E+02 0.822E+02 -.473E+01   -.500E+02 -.118E+03 -.936E+01   0.127E+02 0.358E+02 0.141E+02   0.284E-03 -.277E-04 0.309E-04
   0.234E+00 0.273E+00 0.338E+02   -.245E+00 -.195E-02 -.667E+02   0.106E-01 -.272E+00 0.329E+02   0.484E-04 -.500E-04 -.179E-03
   0.106E+03 0.453E+02 0.257E+01   -.104E+03 -.461E+02 -.250E+01   -.191E+01 0.825E+00 -.662E-01   -.212E-05 -.205E-03 -.569E-03
   0.981E+02 0.318E+02 -.127E+02   -.961E+02 -.326E+02 0.120E+02   -.196E+01 0.808E+00 0.668E+00   -.212E-03 -.442E-03 0.124E-02
   0.113E+03 0.479E+02 0.181E+02   -.111E+03 -.487E+02 -.173E+02   -.183E+01 0.809E+00 -.808E+00   -.317E-04 -.142E-03 -.128E-02
   -.107E+03 -.476E+02 -.272E+01   0.105E+03 0.484E+02 0.229E+01   0.197E+01 -.770E+00 0.431E+00   0.147E-05 -.105E-03 -.112E-03
   -.110E+03 -.650E+02 -.626E+01   0.107E+03 0.640E+02 0.640E+01   0.269E+01 0.964E+00 -.151E+00   -.795E-04 -.309E-03 0.328E-03
   -.108E+03 -.468E+02 0.152E+02   0.106E+03 0.476E+02 -.146E+02   0.200E+01 -.778E+00 -.538E+00   0.117E-03 -.201E-03 -.578E-03
   -.964E+02 0.697E+02 0.387E+01   0.961E+02 -.676E+02 -.382E+01   0.342E+00 -.210E+01 -.438E-01   0.585E-04 0.407E-04 -.389E-03
   -.911E+02 0.613E+02 -.150E+02   0.909E+02 -.596E+02 0.138E+02   0.201E+00 -.176E+01 0.117E+01   0.985E-04 -.286E-03 0.121E-02
   -.983E+02 0.789E+02 0.258E+02   0.982E+02 -.769E+02 -.250E+02   0.107E+00 -.207E+01 -.801E+00   0.218E-03 -.526E-04 -.119E-02
   0.896E+02 -.725E+02 -.372E+00   -.893E+02 0.704E+02 0.158E+00   -.252E+00 0.212E+01 0.213E+00   -.293E-03 -.135E-03 -.281E-03
   0.112E+03 -.397E+02 -.447E+01   -.109E+03 0.379E+02 0.466E+01   -.258E+01 0.187E+01 -.189E+00   -.224E-03 0.196E-03 0.566E-03
   0.954E+02 -.698E+02 0.109E+02   -.951E+02 0.677E+02 -.104E+02   -.326E+00 0.211E+01 -.503E+00   -.841E-04 0.330E-04 -.384E-03
   -.109E+02 -.118E+03 0.490E+01   0.925E+01 0.117E+03 -.479E+01   0.162E+01 0.135E+01 -.104E+00   -.854E-04 0.337E-04 -.315E-03
   -.257E+01 -.110E+03 -.143E+02   0.129E+01 0.108E+03 0.135E+02   0.125E+01 0.146E+01 0.803E+00   -.505E-03 -.241E-03 0.130E-02
   -.765E+01 -.120E+03 0.306E+02   0.600E+01 0.119E+03 -.297E+02   0.165E+01 0.121E+01 -.907E+00   -.158E-03 0.294E-03 -.139E-02
   0.145E+02 0.112E+03 -.561E+01   -.128E+02 -.110E+03 0.516E+01   -.170E+01 -.129E+01 0.450E+00   -.144E-03 -.526E-04 -.109E-03
   -.419E+02 0.111E+03 -.382E+01   0.409E+02 -.108E+03 0.378E+01   0.997E+00 -.302E+01 0.409E-01   -.117E-03 -.522E-04 0.115E-02
   0.117E+02 0.117E+03 0.108E+02   -.101E+02 -.116E+03 -.103E+02   -.163E+01 -.131E+01 -.477E+00   0.470E-04 0.765E-04 -.197E-03
   0.352E+01 0.749E+01 -.672E+02   -.326E+01 -.742E+01 0.668E+02   -.263E+00 -.745E-01 0.479E+00   -.398E-04 -.292E-03 0.663E-03
   -.140E+02 -.150E+01 -.326E+02   0.136E+02 0.139E+01 0.335E+02   0.380E+00 0.969E-01 -.895E+00   0.158E-03 -.335E-03 -.136E-02
   0.220E+01 0.547E+00 -.477E+02   -.213E+01 -.541E+00 0.481E+02   -.661E-01 -.108E-01 -.393E+00   -.104E-03 -.199E-03 -.179E-03
   0.218E+01 0.149E+02 0.373E+02   -.205E+01 -.145E+02 -.381E+02   -.126E+00 -.340E+00 0.771E+00   0.857E-04 0.945E-04 0.141E-03
   0.345E+01 -.936E+01 0.674E+02   -.375E+01 0.938E+01 -.664E+02   0.297E+00 -.215E-01 -.959E+00   -.192E-03 -.238E-03 -.964E-03
   -.914E+00 -.638E+00 0.561E+02   0.912E+00 0.638E+00 -.560E+02   0.867E-04 0.141E-02 -.112E+00   0.249E-04 -.141E-04 -.168E-03
   0.469E+01 0.579E+00 -.614E+02   -.455E+01 -.594E+00 0.612E+02   -.141E+00 0.956E-02 0.205E+00   -.256E-04 -.176E-03 -.652E-03
   0.963E+01 -.202E+02 -.616E+02   -.991E+01 0.199E+02 0.609E+02   0.283E+00 0.278E+00 0.739E+00   0.139E-04 -.130E-03 0.248E-02
   0.359E+01 -.136E+01 -.386E+02   -.353E+01 0.135E+01 0.394E+02   -.584E-01 0.404E-02 -.884E+00   -.182E-03 -.602E-04 -.700E-03
   -.579E+01 0.383E+01 0.437E+02   0.573E+01 -.380E+01 -.442E+02   0.471E-01 -.351E-01 0.459E+00   -.110E-03 -.129E-03 -.653E-03
   -.129E+02 0.250E+02 0.323E+02   0.129E+02 -.249E+02 -.333E+02   -.260E-02 -.129E+00 0.963E+00   0.792E-04 -.163E-03 0.246E-02
   -.448E+01 -.141E+01 0.697E+02   0.436E+01 0.144E+01 -.691E+02   0.123E+00 -.256E-01 -.586E+00   0.126E-03 -.263E-03 -.981E-03
   0.103E+02 0.411E+02 0.135E+01   -.113E+02 -.404E+02 -.120E+01   0.102E+01 -.726E+00 -.167E+00   0.287E-04 0.112E-03 -.284E-03
   0.992E+01 0.355E+02 0.751E+01   -.110E+02 -.349E+02 -.746E+01   0.111E+01 -.591E+00 -.596E-01   -.585E-03 -.232E-04 0.132E-02
   0.850E+01 0.449E+02 0.618E+00   -.950E+01 -.440E+02 -.191E+00   0.101E+01 -.780E+00 -.399E+00   -.310E-03 0.268E-03 -.875E-03
   -.665E+01 -.432E+02 0.167E-02   0.763E+01 0.424E+02 -.161E+00   -.985E+00 0.878E+00 0.145E+00   0.204E-03 0.274E-03 -.796E-04
   -.197E+02 -.318E+02 -.494E+01   0.216E+02 0.307E+02 0.484E+01   -.182E+01 0.109E+01 0.114E+00   -.534E-03 -.338E-04 0.391E-03
   -.984E+01 -.411E+02 0.247E+01   0.109E+02 0.403E+02 -.206E+01   -.102E+01 0.824E+00 -.396E+00   0.248E-05 0.124E-03 -.410E-03
   -.411E+02 -.129E+02 0.132E+01   0.409E+02 0.117E+02 -.118E+01   0.155E+00 0.127E+01 -.150E+00   0.866E-04 0.955E-04 -.479E-03
   -.420E+02 -.145E+02 0.324E+01   0.417E+02 0.132E+02 -.367E+01   0.187E+00 0.125E+01 0.424E+00   0.279E-03 0.310E-03 0.919E-03
   -.439E+02 -.136E+02 -.107E+00   0.436E+02 0.125E+02 0.770E+00   0.272E+00 0.110E+01 -.630E+00   0.417E-03 -.100E-03 -.108E-02
   0.406E+02 0.142E+02 0.126E+01   -.404E+02 -.130E+02 -.125E+01   -.298E+00 -.128E+01 -.241E-01   0.199E-03 0.216E-03 -.214E-03
   0.487E+02 -.289E+00 -.914E+00   -.486E+02 0.245E+01 0.101E+01   -.826E-01 -.218E+01 -.105E+00   0.257E-03 0.163E-03 0.698E-03
   0.412E+02 0.125E+02 0.198E+01   -.410E+02 -.112E+02 -.165E+01   -.211E+00 -.134E+01 -.326E+00   0.616E-04 0.133E-04 -.192E-03
   0.314E+02 -.281E+02 -.378E+00   -.303E+02 0.287E+02 0.545E+00   -.111E+01 -.527E+00 -.182E+00   0.161E-03 0.124E-03 -.320E-03
   0.318E+02 -.266E+02 -.662E+01   -.311E+02 0.269E+02 0.621E+01   -.693E+00 -.301E+00 0.394E+00   0.445E-03 0.940E-03 0.973E-03
   0.316E+02 -.347E+02 0.362E+01   -.305E+02 0.351E+02 -.297E+01   -.112E+01 -.446E+00 -.626E+00   -.377E-04 0.284E-03 -.482E-03
   -.301E+02 0.280E+02 0.784E+00   0.288E+02 -.286E+02 -.916E+00   0.128E+01 0.574E+00 0.111E+00   0.208E-03 0.226E-03 0.690E-04
   -.184E+02 0.987E+01 0.896E+01   0.180E+02 -.107E+02 -.735E+01   0.403E+00 0.832E+00 -.158E+01   0.308E-03 0.674E-03 0.833E-03
   -.320E+02 0.287E+02 0.218E+01   0.308E+02 -.292E+02 -.173E+01   0.124E+01 0.446E+00 -.440E+00   0.420E-04 0.444E-04 -.471E-03
   0.123E+01 0.215E+01 -.744E+02   -.138E+01 -.244E+01 0.823E+02   0.148E+00 0.288E+00 -.784E+01   0.657E-05 -.330E-04 0.120E-04
   -.239E+01 -.107E+02 -.745E+02   0.322E+01 0.134E+02 0.820E+02   -.847E+00 -.269E+01 -.754E+01   0.158E-04 -.492E-04 -.135E-03
   -.718E-01 0.382E+00 -.752E+02   0.766E-01 -.438E+00 0.831E+02   -.669E-02 0.533E-01 -.785E+01   0.685E-05 -.874E-05 -.923E-05
   0.328E+00 0.853E+00 -.752E+02   -.373E+00 -.944E+00 0.831E+02   0.430E-01 0.895E-01 -.786E+01   0.743E-05 -.282E-04 -.746E-04
   -.867E+01 -.194E+02 0.404E+02   0.105E+02 0.243E+02 -.446E+02   -.178E+01 -.484E+01 0.426E+01   -.345E-04 -.258E-03 0.274E-03
   0.240E+00 0.117E+01 -.736E+02   -.256E+00 -.130E+01 0.814E+02   0.138E-01 0.122E+00 -.783E+01   0.971E-05 -.790E-05 -.166E-03
   0.107E+02 0.222E+02 -.676E+02   -.120E+02 -.252E+02 0.741E+02   0.151E+01 0.333E+01 -.676E+01   -.146E-04 -.147E-03 0.508E-03
 -----------------------------------------------------------------------------------------------
   -.323E+01 -.136E+02 -.130E+03   -.114E-11 0.217E-12 0.000E+00   0.323E+01 0.136E+02 0.130E+03   0.116E-02 0.355E-02 0.541E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84420      0.70568      0.42947         0.000518     -0.004592      0.008619
      2.71159      0.62131      7.39587         0.021403      0.003420     -0.000350
      2.84813      0.68528     14.24870        -0.006869     -0.005705     -0.005768
      1.89888      7.54065      6.38094         0.005426     -0.013209      0.006923
      2.06397      7.56659     13.26708         0.013067     -0.000939     -0.005793
      1.89697      7.55788     20.20862         0.005381     -0.006474      0.003837
      7.57038      2.12696      0.44342         0.000724      0.003940      0.009453
      7.68500      2.09026      7.40926        -0.011721      0.007915     -0.002899
      7.48775      2.12882     14.27594        -0.001320      0.005551      0.001904
     -2.67051      6.12884      6.35768        -0.009462      0.005000      0.012442
     -2.86505      6.22479     13.23656        -0.011932      0.000650     -0.003414
     -2.71635      6.14320     20.19478        -0.001953      0.003764      0.004664
      3.95226      5.46432      0.42189        -0.008010     -0.007355      0.009336
      3.94479      5.37713      7.32613        -0.012708     -0.015666      0.008230
      3.92968      5.36335     14.21146        -0.008908     -0.018054     -0.017749
      0.83873      2.93302      6.42511        -0.008974     -0.000024      0.002857
      0.77386      2.74124     13.35200         0.011186      0.051547     -0.000967
      0.83812      2.89671     20.22600        -0.005871      0.004945      0.006069
      1.93334      7.61976      3.88592        -0.007013     -0.008389     -0.001170
      1.94496      7.55354     10.77801         0.007437     -0.005756     -0.009077
      1.92462      7.59072     17.70710        -0.002040     -0.008009     -0.004887
      2.93109      0.73862      2.93176        -0.001508     -0.004895      0.004454
      3.01587      0.72966      9.88284        -0.000238     -0.012415     -0.008518
      2.90220      0.68945     16.75056         0.011454     -0.016354     -0.014567
     -2.71241      6.16043      3.85838         0.001696     -0.001655      0.002454
     -2.73714      6.17213     10.74936        -0.009326      0.002160     -0.011206
     -2.73660      6.15083     17.69195         0.003499      0.005483     -0.007166
      7.46780      2.16850      2.94278        -0.001327     -0.002864      0.004997
      7.34505      2.19425      9.88226         0.007386     -0.008045     -0.009002
      7.45802      2.15912     16.77447         0.000639      0.013981     -0.015867
      0.83231      2.74038      3.92388        -0.001516     -0.000126      0.003342
      0.75083      2.44238     10.90662         0.010692      0.002143      0.012651
      0.81923      2.80813     17.72764        -0.009410     -0.006411     -0.006479
      3.96855      5.43451      2.92399        -0.000336      0.005734      0.003948
      3.96722      5.42255      9.83793         0.001083     -0.017372      0.000976
      3.95201      5.44916     16.72190        -0.017373      0.010546     -0.033215
     -0.83131      4.04021      1.69716         0.003533      0.004612      0.003786
     -0.83566      4.03087      8.69587         0.015487     -0.000598      0.002378
     -0.86043      4.02491     15.50826         0.021620      0.026419      0.004295
      5.63770      4.26734      5.10196         0.013462      0.010393     -0.000814
      5.66168      4.21048     12.00225         0.021292      0.000597     -0.005345
      5.62340      4.25568     18.94091         0.017829      0.018225     -0.001712
      1.72125      5.54290      1.68259        -0.011648      0.000291      0.000809
      1.72122      5.56513      8.59852        -0.015648     -0.002179      0.001692
      1.70871      5.51257     15.48236        -0.029935      0.001280     -0.007703
      3.06782      2.74643      5.15101        -0.017611      0.005513     -0.002313
      3.02919      2.64386     12.07125        -0.014686     -0.005883      0.005023
      3.06875      2.75414     18.94956        -0.025683      0.005502      0.003190
     -0.84804      7.01101      1.65891         0.000215     -0.013892     -0.000275
     -0.82388      7.00212      8.57419         0.010820     -0.020532     -0.010777
     -0.86245      6.97414     15.46487         0.006171     -0.032590     -0.007716
      5.67321      1.30870      5.17373         0.000117     -0.027239     -0.000582
      5.66352      1.24917     12.06666         0.003589     -0.023461      0.000863
      5.64494      1.28666     18.96678         0.003577     -0.025139      0.005287
      5.04010      1.04945      1.62073        -0.006140     -0.007082      0.000658
      4.99818      1.06486      8.41874         0.001601     -0.009259      0.006091
      5.02857      1.01506     15.45385        -0.010806     -0.014450     -0.003505
     -0.24213      7.27563      5.11792        -0.012068     -0.013034      0.003448
     -0.13974      7.18423     12.11758        -0.000100     -0.015674      0.002857
     -0.24346      7.24754     18.93425        -0.007290     -0.010956      0.005124
      6.16131      3.85143      1.62764         0.001393     -0.001117      0.003273
      6.16451      3.84474      8.45693         0.004211     -0.002927      0.008737
      6.13185      3.85690     15.47725         0.005799     -0.002487      0.006368
     -1.35136      4.42959      5.08876         0.005884     -0.003472      0.006619
     -1.37456      4.54342     12.08074         0.006734      0.003502     -0.009264
     -1.36827      4.44364     18.93380         0.008523     -0.002712      0.001100
      3.16383      3.42053      1.66429        -0.002039      0.004430      0.005959
      3.09511      3.39853      8.63359        -0.008376      0.003715      0.000321
      3.14544      3.38567     15.52462        -0.001613      0.008883      0.011157
      1.62313      4.86619      5.05133        -0.005257      0.008780     -0.005521
      1.53289      4.68441     11.92531         0.010421      0.005279     -0.041168
      1.62869      4.87768     18.90837        -0.003192      0.006388     -0.004570
      0.01314      0.01357      1.90541        -0.001288     -0.001820     -0.006461
      4.72074      8.18103      8.82428        -0.053627     -0.115184      0.219211
      4.76800      8.27636     15.74174         0.001376      0.000134      0.015291
      0.00795     -0.00685      5.37719        -0.005254     -0.005296      0.009437
      9.60713      0.13678     12.05469         0.027145      0.088240      0.000420
      0.00601      0.01090     19.16717        -0.000400     -0.000337     -0.009711
      1.20475      2.08438      1.67387         0.000675     -0.002931     -0.001048
      1.12640      1.99783      8.55764         0.007413      0.007809     -0.024142
      1.20230      2.05088     15.57561         0.005579     -0.006330      0.008244
      3.57779      6.20524      5.09199        -0.000385     -0.006650     -0.003910
      3.51281      6.03236     12.03308         0.015197      0.008505     -0.011957
      3.58527      6.20773     18.95333         0.003294     -0.004506     -0.001881
      7.17157      0.01501      1.66038        -0.001367      0.000106     -0.001036
      7.11208      0.00979      8.51682         0.007294     -0.006086     -0.001299
      7.16817      0.00371     15.53199         0.001348      0.003313      0.005115
      2.38998      0.01281      5.09129        -0.003484     -0.001067     -0.001127
      2.64853     -0.01340     12.03893        -0.003904     -0.004282     -0.000804
      2.40073      0.00406     18.96289         0.000282      0.001760      0.002148
     -3.57151      6.21313      1.64937        -0.003483     -0.002746     -0.000672
     -3.53113      6.18782      8.48148        -0.031409     -0.003814      0.003590
      5.96038      6.21598     15.50903        -0.004296     -0.002101      0.003379
     -1.18993      2.06399      5.10945        -0.005378     -0.003720     -0.001682
      7.98816      2.29485     12.06487        -0.025819     -0.008521      0.001629
     -1.19215      2.08306     18.97398        -0.004396     -0.002348      0.003334
      0.03112      5.49571      6.82655        -0.004119     -0.006061     -0.004483
      0.02549      5.44883     13.82354         0.005761     -0.018760     -0.002676
      0.01869      5.51511     20.69164         0.000464     -0.005227      0.001423
      4.73743      2.85421      6.79169         0.000383     -0.008958     -0.003817
      4.73442      2.76989     13.79982        -0.001660     -0.000444      0.008612
      4.77240      2.78424     20.66734        -0.001822      0.001237     -0.000935
      4.80054      2.75249      3.38444        -0.000764     -0.005783      0.001030
      4.75765      2.71252     10.25201        -0.000690     -0.008316     -0.001522
      4.79255      2.74104     17.26154         0.000812     -0.009242      0.006364
     -0.00444      5.56192      3.36549        -0.004536     -0.000340     -0.002621
     -0.00645      5.59043     10.27170        -0.004374      0.003610     -0.006413
     -0.01136      5.52845     17.23519        -0.000565      0.002014      0.003958
      3.68686      0.26875      1.65963        -0.000046      0.017043     -0.009837
      3.67060      0.25272      8.55461         0.000721      0.027890     -0.014564
      3.67619      0.23331     15.48834         0.003611      0.039223      0.026879
      1.11606      8.04559      5.13542        -0.003135      0.030997     -0.014715
      1.19510      7.99841     12.06001         0.015342      0.025775      0.010481
      1.10972      8.02741     18.95899        -0.001212      0.034451      0.006462
      7.51293      3.06881      1.67815        -0.014834     -0.010326     -0.008413
      7.50746      3.06423      8.59853        -0.023442     -0.026710     -0.007002
      7.47689      3.06640     15.52082        -0.050872     -0.038894      0.031924
     -2.69514      5.22386      5.09576        -0.036563     -0.022331     -0.009864
     -2.75904      5.27997     12.01647        -0.027532     -0.025737     -0.003468
     -2.71965      5.22735     18.94425        -0.038731     -0.026682      0.003060
      3.16597      4.98325      1.67463         0.012261     -0.011574     -0.015635
      3.14675      4.96110      8.59324         0.009969     -0.043320     -0.020668
      3.15120      4.94753     15.49797         0.044588     -0.021098      0.025813
      1.62021      3.30577      5.13312         0.017757     -0.021174     -0.021289
      1.55575      3.12848     12.06967         0.028818     -0.005504      0.024899
      1.62395      3.31664     18.95810         0.039968     -0.014631      0.008988
     -4.78650      8.22891      6.35511        -0.004668     -0.001403     -0.009710
      0.16667      0.48949     12.96636        -0.016308     -0.034573      0.012688
      0.00680      0.00389     20.14598        -0.001927     -0.003651      0.010383
      0.00783      0.00203      2.88351        -0.002231     -0.002224      0.007483
      0.33052      0.90425     11.44127         0.050997      0.125954      0.056735
      4.76643      8.26164     16.72171        -0.002508     -0.005430     -0.005871
      4.52751      7.75402      9.68905         0.132013      0.296471     -0.226574
 -----------------------------------------------------------------------------------
    total drift:                                0.003397     -0.004858     -0.009356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.63054023 eV

  energy  without entropy=     -941.63054023  energy(sigma->0) =     -941.63054023
 
 d Force = 0.4682047E-01[ 0.401E-01, 0.535E-01]  d Energy = 0.4814907E-01-0.133E-02
 d Force =-0.4934593E+01[-0.508E+01,-0.479E+01]  d Ewald  =-0.4923500E+01-0.111E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.69289     -4.11503     -0.20697
     -4.11503    -50.83985     -0.89642
     -0.20697     -0.89642    -49.00363
  FORCES: max atom, RMS     0.395801    0.048511
  FORCE total and by dimension    0.559462    0.296471
  Stress total and by dimension   85.980253   50.839850
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.151E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3664
 eigenvalue spectrum of G is  3.9400  2.4808  0.6783


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61464.45 KBytes
  max/ min on nodes  :       5757.74       4787.27

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   16.44: real time   16.52


----------------------------------------- Iteration   70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  4464
 total energy-change (2. order) :-0.4476638E-02  (-0.5512191E-01)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8725606 magnetization 

 Broyden mixing:
  rms(total) = 0.16817E-01    rms(broyden)= 0.16692E-01
  rms(prec ) = 0.17159E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.70133127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.95482231
  PAW double counting   =    101762.09585291  -101758.34860223
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42457754
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63501641 eV

  energy without entropy =     -941.63501641  energy(sigma->0) =     -941.63501641


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1232508E-02  (-0.1423425E-02)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8723916 magnetization 

 Broyden mixing:
  rms(total) = 0.84992E-02    rms(broyden)= 0.84775E-02
  rms(prec ) = 0.88317E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9763
  0.9763

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.77556080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96008203
  PAW double counting   =    101763.45809825  -101759.71022567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.35746213
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63624892 eV

  energy without entropy =     -941.63624892  energy(sigma->0) =     -941.63624892


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  5259
 total energy-change (2. order) : 0.1068239E-03  (-0.4092428E-04)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8723303 magnetization 

 Broyden mixing:
  rms(total) = 0.51993E-02    rms(broyden)= 0.51967E-02
  rms(prec ) = 0.54083E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6206
  1.0139  2.2273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.79157842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96096013
  PAW double counting   =    101763.68520552  -101759.93684650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.34270222
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63614210 eV

  energy without entropy =     -941.63614210  energy(sigma->0) =     -941.63614210


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4390
 total energy-change (2. order) : 0.1007080E-04  (-0.2913630E-04)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8723520 magnetization 

 Broyden mixing:
  rms(total) = 0.14780E-02    rms(broyden)= 0.14761E-02
  rms(prec ) = 0.15682E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4082
  2.2803  0.9721  0.9721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.80616308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96148905
  PAW double counting   =    101763.86227409  -101760.11317664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32937483
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63613203 eV

  energy without entropy =     -941.63613203  energy(sigma->0) =     -941.63613203


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5629
 total energy-change (2. order) : 0.7512470E-05  (-0.2130306E-05)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8722871 magnetization 

 Broyden mixing:
  rms(total) = 0.61042E-03    rms(broyden)= 0.61010E-03
  rms(prec ) = 0.64529E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3938
  2.3610  1.1468  1.1468  0.9204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.81195126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96192658
  PAW double counting   =    101763.88312641  -101760.13411341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32393222
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63612452 eV

  energy without entropy =     -941.63612452  energy(sigma->0) =     -941.63612452


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   70(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4361
 total energy-change (2. order) :-0.6449409E-07  (-0.7938048E-06)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8722871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49544.27958108
  -Hartree energ DENC   =    -17313.81213627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.96197248
  PAW double counting   =    101763.87941339  -101760.13026338
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32393020
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.63612458 eV

  energy without entropy =     -941.63612458  energy(sigma->0) =     -941.63612458


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2366       2 -71.5522       3 -71.5841       4 -71.3471       5 -71.8503
       6 -71.2539       7 -71.2246       8 -71.5225       9 -71.6519      10 -71.3526
      11 -71.7580      12 -71.2542      13 -71.2359      14 -71.5103      15 -71.6375
      16 -71.3286      17 -71.8353      18 -71.2579      19 -71.2906      20 -71.8421
      21 -71.3378      22 -71.2118      23 -71.6038      24 -71.4615      25 -71.3198
      26 -71.7779      27 -71.3267      28 -71.2043      29 -71.6679      30 -71.4827
      31 -71.2864      32 -72.1316      33 -71.3583      34 -71.2104      35 -71.6185
      36 -71.4710      37 -71.4475      38 -71.8080      39 -71.7829      40 -71.5603
      41 -72.0890      42 -71.5252      43 -71.4472      44 -71.7416      45 -71.8008
      46 -71.5691      47 -72.0449      48 -71.5319      49 -71.4576      50 -71.8014
      51 -71.7571      52 -71.5294      53 -72.1523      54 -71.5248      55 -71.4311
      56 -71.7789      57 -71.7232      58 -71.5137      59 -72.1949      60 -71.5026
      61 -71.4205      62 -71.7713      63 -71.7354      64 -71.5255      65 -72.1125
      66 -71.5026      67 -71.4279      68 -71.7212      69 -71.7538      70 -71.5315
      71 -72.1604      72 -71.5098      73 -70.9031      74 -71.2600      75 -71.1832
      76 -70.9934      77 -74.1230      78 -70.9716      79 -44.3092      80 -44.7931
      81 -44.5151      82 -44.4194      83 -45.2833      84 -44.4005      85 -44.3070
      86 -44.5868      87 -44.5832      88 -44.4139      89 -44.9824      90 -44.3689
      91 -44.3054      92 -44.6362      93 -44.6062      94 -44.4090      95 -45.1119
      96 -44.3689      97 -44.8661      98 -45.0743      99 -44.6461     100 -44.6794
     101 -45.0502     102 -44.5704     103 -44.6763     104 -45.1327     105 -44.7834
     106 -44.5753     107 -44.9947     108 -44.7372     109 -86.2682     110 -86.6126
     111 -86.5645     112 -86.3567     113 -86.9312     114 -86.3402     115 -86.2619
     116 -86.6240     117 -86.5903     118 -86.3705     119 -86.8617     120 -86.3384
     121 -86.2660     122 -86.5884     123 -86.5971     124 -86.3667     125 -86.9920
     126 -86.3483     127 -35.7024     128 -37.8803     129 -35.6838     130 -35.6329
     131 -37.0634     132 -35.8635     133 -36.0396
 
 
 
 E-fermi :   2.2749     XC(G=0): -10.0029     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3994      2.00000
      2     -36.2607      2.00000
      3     -36.2400      2.00000
      4     -36.1958      2.00000
      5     -36.1665      2.00000
      6     -36.1273      2.00000
      7     -36.1195      2.00000
      8     -35.9725      2.00000
      9     -35.9066      2.00000
     10     -35.8975      2.00000
     11     -35.8553      2.00000
     12     -35.8099      2.00000
     13     -35.7836      2.00000
     14     -35.7640      2.00000
     15     -35.7581      2.00000
     16     -35.7301      2.00000
     17     -35.7173      2.00000
     18     -35.7100      2.00000
     19     -35.6945      2.00000
     20     -35.6889      2.00000
     21     -35.6491      2.00000
     22     -35.5439      2.00000
     23     -35.5370      2.00000
     24     -35.5317      2.00000
     25     -35.5241      2.00000
     26     -35.4955      2.00000
     27     -35.4937      2.00000
     28     -35.4338      2.00000
     29     -35.4311      2.00000
     30     -35.4298      2.00000
     31     -18.9388      2.00000
     32     -18.6589      2.00000
     33     -18.5809      2.00000
     34     -18.4844      2.00000
     35     -18.3574      2.00000
     36     -18.3249      2.00000
     37     -18.3163      2.00000
     38     -18.2806      2.00000
     39     -18.2364      2.00000
     40     -18.2220      2.00000
     41     -18.0984      2.00000
     42     -18.0756      2.00000
     43     -18.0467      2.00000
     44     -18.0353      2.00000
     45     -18.0167      2.00000
     46     -18.0123      2.00000
     47     -17.9639      2.00000
     48     -17.8851      2.00000
     49     -17.8802      2.00000
     50     -17.6981      2.00000
     51     -17.6115      2.00000
     52     -17.5596      2.00000
     53     -17.5256      2.00000
     54     -17.5100      2.00000
     55     -17.4503      2.00000
     56     -17.4407      2.00000
     57     -17.4071      2.00000
     58     -17.3707      2.00000
     59     -17.3629      2.00000
     60     -17.3569      2.00000
     61     -17.3184      2.00000
     62     -17.2961      2.00000
     63     -17.2841      2.00000
     64     -17.2699      2.00000
     65     -17.2418      2.00000
     66     -17.2158      2.00000
     67     -17.2055      2.00000
     68     -17.1931      2.00000
     69     -17.1896      2.00000
     70     -17.1722      2.00000
     71     -17.1594      2.00000
     72     -17.1384      2.00000
     73     -17.1091      2.00000
     74     -17.1022      2.00000
     75     -17.0779      2.00000
     76     -17.0677      2.00000
     77     -17.0578      2.00000
     78     -17.0507      2.00000
     79     -17.0481      2.00000
     80     -17.0416      2.00000
     81     -17.0206      2.00000
     82     -17.0079      2.00000
     83     -17.0076      2.00000
     84     -16.9964      2.00000
     85     -16.9760      2.00000
     86     -16.9664      2.00000
     87     -16.9586      2.00000
     88     -16.9483      2.00000
     89     -16.9421      2.00000
     90     -16.9385      2.00000
     91     -16.9155      2.00000
     92     -16.9027      2.00000
     93     -16.8995      2.00000
     94     -16.8878      2.00000
     95     -16.8800      2.00000
     96     -16.8701      2.00000
     97     -16.8585      2.00000
     98     -16.8534      2.00000
     99     -16.8367      2.00000
    100     -16.8299      2.00000
    101     -16.8281      2.00000
    102     -16.8194      2.00000
    103     -16.8155      2.00000
    104     -16.7932      2.00000
    105     -16.7762      2.00000
    106     -16.7728      2.00000
    107     -16.7633      2.00000
    108     -16.7595      2.00000
    109     -16.7557      2.00000
    110     -16.7381      2.00000
    111     -16.7280      2.00000
    112     -16.7110      2.00000
    113     -16.6958      2.00000
    114     -16.6900      2.00000
    115     -16.6878      2.00000
    116     -16.6775      2.00000
    117     -16.6733      2.00000
    118     -16.6706      2.00000
    119     -16.6619      2.00000
    120     -16.6554      2.00000
    121     -16.6387      2.00000
    122     -16.6298      2.00000
    123     -16.6005      2.00000
    124     -16.5961      2.00000
    125     -16.5744      2.00000
    126     -16.5696      2.00000
    127     -16.5582      2.00000
    128     -16.5556      2.00000
    129     -16.5469      2.00000
    130     -16.5400      2.00000
    131     -16.5370      2.00000
    132     -16.4671      2.00000
    133     -16.4621      2.00000
    134     -16.4443      2.00000
    135     -16.4279      2.00000
    136     -16.4246      2.00000
    137     -16.3989      2.00000
    138     -16.3463      2.00000
    139     -16.3406      2.00000
    140     -15.7993      2.00000
    141     -15.7366      2.00000
    142     -15.7090      2.00000
    143     -15.6936      2.00000
    144     -15.5896      2.00000
    145     -15.5299      2.00000
    146     -15.4958      2.00000
    147     -15.4829      2.00000
    148     -15.4212      2.00000
    149     -15.4127      2.00000
    150     -15.3918      2.00000
    151     -15.3780      2.00000
    152     -15.3707      2.00000
    153     -15.3617      2.00000
    154     -15.3526      2.00000
    155     -15.3061      2.00000
    156     -15.2780      2.00000
    157     -15.2737      2.00000
    158     -15.2364      2.00000
    159     -15.2260      2.00000
    160     -15.1984      2.00000
    161     -15.1981      2.00000
    162     -15.1862      2.00000
    163     -15.1784      2.00000
    164     -15.1744      2.00000
    165     -15.1623      2.00000
    166     -15.1529      2.00000
    167     -15.1438      2.00000
    168     -15.1309      2.00000
    169     -15.1227      2.00000
    170     -15.0922      2.00000
    171     -15.0850      2.00000
    172     -15.0673      2.00000
    173     -15.0585      2.00000
    174     -15.0554      2.00000
    175     -15.0214      2.00000
    176     -14.9822      2.00000
    177     -14.9739      2.00000
    178     -14.9672      2.00000
    179     -14.9572      2.00000
    180     -14.9515      2.00000
    181     -14.9422      2.00000
    182     -14.9349      2.00000
    183     -14.9308      2.00000
    184     -14.9286      2.00000
    185     -14.8921      2.00000
    186     -14.8531      2.00000
    187     -14.8523      2.00000
    188     -14.8369      2.00000
    189     -14.8325      2.00000
    190     -14.8250      2.00000
    191     -14.7870      2.00000
    192     -14.7593      2.00000
    193     -14.7549      2.00000
    194     -14.7418      2.00000
    195     -14.7267      2.00000
    196     -14.5636      2.00000
    197     -14.5373      2.00000
    198     -14.4514      2.00000
    199      -6.5360      2.00000
    200      -5.5364      2.00000
    201      -5.3002      2.00000
    202      -5.2238      2.00000
    203      -5.1609      2.00000
    204      -5.1191      2.00000
    205      -4.9831      2.00000
    206      -4.9523      2.00000
    207      -4.9425      2.00000
    208      -4.9250      2.00000
    209      -4.9101      2.00000
    210      -4.8147      2.00000
    211      -4.7364      2.00000
    212      -4.7298      2.00000
    213      -4.6799      2.00000
    214      -4.6696      2.00000
    215      -4.6428      2.00000
    216      -4.5883      2.00000
    217      -4.5854      2.00000
    218      -3.6521      2.00000
    219      -3.3719      2.00000
    220      -3.3292      2.00000
    221      -3.2307      2.00000
    222      -3.1822      2.00000
    223      -3.0889      2.00000
    224      -3.0831      2.00000
    225      -3.0714      2.00000
    226      -3.0547      2.00000
    227      -3.0263      2.00000
    228      -3.0159      2.00000
    229      -2.9704      2.00000
    230      -2.9357      2.00000
    231      -2.9130      2.00000
    232      -2.8983      2.00000
    233      -2.8731      2.00000
    234      -2.8490      2.00000
    235      -2.8407      2.00000
    236      -2.8356      2.00000
    237      -2.8205      2.00000
    238      -2.8130      2.00000
    239      -2.7885      2.00000
    240      -2.7842      2.00000
    241      -2.7586      2.00000
    242      -2.7455      2.00000
    243      -2.7291      2.00000
    244      -2.7152      2.00000
    245      -2.6634      2.00000
    246      -2.6611      2.00000
    247      -2.6442      2.00000
    248      -2.6341      2.00000
    249      -2.6279      2.00000
    250      -2.6137      2.00000
    251      -2.6020      2.00000
    252      -2.5643      2.00000
    253      -2.5548      2.00000
    254      -2.5320      2.00000
    255      -2.5278      2.00000
    256      -2.5216      2.00000
    257      -2.4720      2.00000
    258      -2.4593      2.00000
    259      -2.4455      2.00000
    260      -2.4398      2.00000
    261      -2.3653      2.00000
    262      -2.3551      2.00000
    263      -2.3500      2.00000
    264      -2.3466      2.00000
    265      -2.3319      2.00000
    266      -2.3179      2.00000
    267      -2.2947      2.00000
    268      -2.2912      2.00000
    269      -2.2866      2.00000
    270      -2.2065      2.00000
    271      -2.1944      2.00000
    272      -2.1886      2.00000
    273      -2.1659      2.00000
    274      -2.1641      2.00000
    275      -2.0978      2.00000
    276      -1.9440      2.00000
    277      -1.6398      2.00000
    278      -1.5495      2.00000
    279      -1.3503      2.00000
    280      -1.2765      2.00000
    281      -1.1213      2.00000
    282      -1.0934      2.00000
    283      -1.0379      2.00000
    284      -1.0038      2.00000
    285      -0.9391      2.00000
    286      -0.9010      2.00000
    287      -0.8855      2.00000
    288      -0.8595      2.00000
    289      -0.8391      2.00000
    290      -0.8222      2.00000
    291      -0.7774      2.00000
    292      -0.7559      2.00000
    293      -0.7283      2.00000
    294      -0.7082      2.00000
    295      -0.6968      2.00000
    296      -0.6720      2.00000
    297      -0.6365      2.00000
    298      -0.6226      2.00000
    299      -0.6064      2.00000
    300      -0.5959      2.00000
    301      -0.5840      2.00000
    302      -0.5736      2.00000
    303      -0.5387      2.00000
    304      -0.5235      2.00000
    305      -0.5179      2.00000
    306      -0.5140      2.00000
    307      -0.4563      2.00000
    308      -0.4327      2.00000
    309      -0.4299      2.00000
    310      -0.4155      2.00000
    311      -0.4108      2.00000
    312      -0.3997      2.00000
    313      -0.3974      2.00000
    314      -0.3805      2.00000
    315      -0.3725      2.00000
    316      -0.3546      2.00000
    317      -0.3074      2.00000
    318      -0.2912      2.00000
    319      -0.2800      2.00000
    320      -0.2764      2.00000
    321      -0.2496      2.00000
    322      -0.2436      2.00000
    323      -0.2370      2.00000
    324      -0.2328      2.00000
    325      -0.1796      2.00000
    326      -0.1783      2.00000
    327      -0.1625      2.00000
    328      -0.1309      2.00000
    329      -0.1111      2.00000
    330      -0.1055      2.00000
    331      -0.0984      2.00000
    332      -0.0925      2.00000
    333      -0.0829      2.00000
    334      -0.0761      2.00000
    335      -0.0369      2.00000
    336      -0.0050      2.00000
    337       0.0055      2.00000
    338       0.0096      2.00000
    339       0.0876      2.00000
    340       0.1078      2.00000
    341       0.1119      2.00000
    342       0.1243      2.00000
    343       0.1414      2.00000
    344       0.1568      2.00000
    345       0.1933      2.00000
    346       0.2052      2.00000
    347       0.2193      2.00000
    348       0.2301      2.00000
    349       0.2530      2.00000
    350       0.2624      2.00000
    351       0.2720      2.00000
    352       0.2892      2.00000
    353       0.3048      2.00000
    354       0.3183      2.00000
    355       0.3705      2.00000
    356       0.3742      2.00000
    357       0.4008      2.00000
    358       0.4031      2.00000
    359       0.4164      2.00000
    360       0.4324      2.00000
    361       0.4448      2.00000
    362       0.4499      2.00000
    363       0.5186      2.00000
    364       0.5201      2.00000
    365       0.5708      2.00000
    366       0.6495      2.00000
    367       0.6517      2.00000
    368       0.7400      2.00000
    369       0.7770      2.00000
    370       0.8372      2.00000
    371       0.8671      2.00000
    372       0.8842      2.00000
    373       0.9101      2.00000
    374       0.9378      2.00000
    375       0.9699      2.00000
    376       0.9828      2.00000
    377       1.0067      2.00000
    378       1.0264      2.00000
    379       1.0345      2.00000
    380       1.0770      2.00000
    381       1.1002      2.00000
    382       1.1199      2.00000
    383       1.1354      2.00000
    384       1.1525      2.00000
    385       1.1565      2.00000
    386       1.1648      2.00000
    387       1.2114      2.00000
    388       1.2235      2.00000
    389       1.2354      2.00000
    390       1.2454      2.00000
    391       1.2554      2.00000
    392       1.2703      2.00000
    393       1.2808      2.00000
    394       1.2840      2.00000
    395       1.3284      2.00000
    396       1.3424      2.00000
    397       1.3776      2.00000
    398       1.3947      2.00000
    399       1.4230      2.00000
    400       1.4346      2.00000
    401       1.4427      2.00000
    402       1.4595      2.00000
    403       1.4672      2.00000
    404       1.4731      2.00000
    405       1.4800      2.00000
    406       1.4983      2.00000
    407       1.5058      2.00000
    408       1.5372      2.00000
    409       1.5619      2.00000
    410       1.5640      2.00000
    411       1.5765      2.00000
    412       1.5863      2.00000
    413       1.6010      2.00000
    414       1.6089      2.00000
    415       1.6471      2.00000
    416       1.6511      2.00000
    417       1.6632      2.00000
    418       1.6882      2.00000
    419       1.7133      2.00000
    420       1.7425      2.00000
    421       1.7520      2.00000
    422       1.7807      2.00000
    423       1.8035      2.00000
    424       1.8171      2.00000
    425       1.8305      2.00000
    426       1.8784      2.00000
    427       1.9124      2.00000
    428       1.9148      2.00000
    429       1.9228      2.00000
    430       1.9910      2.00000
    431       1.9933      2.00000
    432       2.0116      2.00000
    433       6.8282      0.00000
    434       7.6151      0.00000
    435       7.7402      0.00000
    436       8.0420      0.00000
    437       8.1331      0.00000
    438       8.1891      0.00000
    439       8.2075      0.00000
    440       8.3866      0.00000
    441       8.4613      0.00000
    442       8.5106      0.00000
    443       8.5350      0.00000
    444       8.5442      0.00000
    445       8.5538      0.00000
    446       8.5655      0.00000
    447       8.6015      0.00000
    448       8.6607      0.00000
    449       8.6783      0.00000
    450       8.6820      0.00000
    451       8.7199      0.00000
    452       8.7470      0.00000
    453       8.7600      0.00000
    454       8.7740      0.00000
    455       8.8410      0.00000
    456       8.8505      0.00000
    457       8.8533      0.00000
    458       8.8755      0.00000
    459       8.9103      0.00000
    460       8.9339      0.00000
    461       8.9402      0.00000
    462       8.9474      0.00000
    463       8.9547      0.00000
    464       8.9712      0.00000
    465       8.9866      0.00000
    466       9.0025      0.00000
    467       9.0354      0.00000
    468       9.0712      0.00000
    469       9.1134      0.00000
    470       9.1343      0.00000
    471       9.1473      0.00000
    472       9.1551      0.00000
    473       9.1740      0.00000
    474       9.2018      0.00000
    475       9.2149      0.00000
    476       9.2207      0.00000
    477       9.2606      0.00000
    478       9.2708      0.00000
    479       9.2846      0.00000
    480       9.2916      0.00000
    481       9.3107      0.00000
    482       9.3146      0.00000
    483       9.3348      0.00000
    484       9.3373      0.00000
    485       9.3668      0.00000
    486       9.3840      0.00000
    487       9.4046      0.00000
    488       9.4342      0.00000
    489       9.4413      0.00000
    490       9.4470      0.00000
    491       9.4632      0.00000
    492       9.4763      0.00000
    493       9.4929      0.00000
    494       9.4981      0.00000
    495       9.5147      0.00000
    496       9.5196      0.00000
    497       9.5356      0.00000
    498       9.5517      0.00000
    499       9.5863      0.00000
    500       9.5962      0.00000
    501       9.6005      0.00000
    502       9.6213      0.00000
    503       9.6291      0.00000
    504       9.6480      0.00000
    505       9.6604      0.00000
    506       9.6670      0.00000
    507       9.6772      0.00000
    508       9.6913      0.00000
    509       9.7084      0.00000
    510       9.7302      0.00000
    511       9.7410      0.00000
    512       9.7500      0.00000
    513       9.7653      0.00000
    514       9.7785      0.00000
    515       9.7955      0.00000
    516       9.8093      0.00000
    517       9.8137      0.00000
    518       9.8377      0.00000
    519       9.8545      0.00000
    520       9.8582      0.00000
    521       9.8739      0.00000
    522       9.8975      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.3994      2.00000
      2     -36.2607      2.00000
      3     -36.2400      2.00000
      4     -36.1958      2.00000
      5     -36.1665      2.00000
      6     -36.1273      2.00000
      7     -36.1195      2.00000
      8     -35.9725      2.00000
      9     -35.9066      2.00000
     10     -35.8975      2.00000
     11     -35.8553      2.00000
     12     -35.8099      2.00000
     13     -35.7836      2.00000
     14     -35.7640      2.00000
     15     -35.7581      2.00000
     16     -35.7301      2.00000
     17     -35.7173      2.00000
     18     -35.7100      2.00000
     19     -35.6945      2.00000
     20     -35.6889      2.00000
     21     -35.6491      2.00000
     22     -35.5439      2.00000
     23     -35.5370      2.00000
     24     -35.5317      2.00000
     25     -35.5241      2.00000
     26     -35.4955      2.00000
     27     -35.4937      2.00000
     28     -35.4338      2.00000
     29     -35.4311      2.00000
     30     -35.4298      2.00000
     31     -18.9587      2.00000
     32     -18.6908      2.00000
     33     -18.5414      2.00000
     34     -18.4356      2.00000
     35     -18.3790      2.00000
     36     -18.3368      2.00000
     37     -18.3164      2.00000
     38     -18.2650      2.00000
     39     -18.2376      2.00000
     40     -18.1972      2.00000
     41     -18.1166      2.00000
     42     -18.0990      2.00000
     43     -18.0547      2.00000
     44     -18.0343      2.00000
     45     -18.0084      2.00000
     46     -17.9955      2.00000
     47     -17.9764      2.00000
     48     -17.9061      2.00000
     49     -17.8529      2.00000
     50     -17.6606      2.00000
     51     -17.6501      2.00000
     52     -17.5305      2.00000
     53     -17.5196      2.00000
     54     -17.5112      2.00000
     55     -17.4708      2.00000
     56     -17.4540      2.00000
     57     -17.3919      2.00000
     58     -17.3831      2.00000
     59     -17.3512      2.00000
     60     -17.3397      2.00000
     61     -17.3250      2.00000
     62     -17.3042      2.00000
     63     -17.2876      2.00000
     64     -17.2435      2.00000
     65     -17.2262      2.00000
     66     -17.2200      2.00000
     67     -17.2070      2.00000
     68     -17.1988      2.00000
     69     -17.1854      2.00000
     70     -17.1665      2.00000
     71     -17.1597      2.00000
     72     -17.1547      2.00000
     73     -17.1253      2.00000
     74     -17.1070      2.00000
     75     -17.0854      2.00000
     76     -17.0798      2.00000
     77     -17.0611      2.00000
     78     -17.0478      2.00000
     79     -17.0467      2.00000
     80     -17.0344      2.00000
     81     -17.0188      2.00000
     82     -17.0132      2.00000
     83     -17.0091      2.00000
     84     -16.9910      2.00000
     85     -16.9821      2.00000
     86     -16.9698      2.00000
     87     -16.9695      2.00000
     88     -16.9543      2.00000
     89     -16.9440      2.00000
     90     -16.9338      2.00000
     91     -16.9205      2.00000
     92     -16.9145      2.00000
     93     -16.9003      2.00000
     94     -16.8921      2.00000
     95     -16.8857      2.00000
     96     -16.8632      2.00000
     97     -16.8566      2.00000
     98     -16.8492      2.00000
     99     -16.8419      2.00000
    100     -16.8356      2.00000
    101     -16.8170      2.00000
    102     -16.8116      2.00000
    103     -16.8083      2.00000
    104     -16.7932      2.00000
    105     -16.7798      2.00000
    106     -16.7685      2.00000
    107     -16.7656      2.00000
    108     -16.7583      2.00000
    109     -16.7498      2.00000
    110     -16.7419      2.00000
    111     -16.7325      2.00000
    112     -16.7119      2.00000
    113     -16.7072      2.00000
    114     -16.7024      2.00000
    115     -16.6948      2.00000
    116     -16.6917      2.00000
    117     -16.6767      2.00000
    118     -16.6725      2.00000
    119     -16.6529      2.00000
    120     -16.6340      2.00000
    121     -16.6260      2.00000
    122     -16.6180      2.00000
    123     -16.5985      2.00000
    124     -16.5872      2.00000
    125     -16.5813      2.00000
    126     -16.5744      2.00000
    127     -16.5697      2.00000
    128     -16.5539      2.00000
    129     -16.5470      2.00000
    130     -16.5392      2.00000
    131     -16.5301      2.00000
    132     -16.4844      2.00000
    133     -16.4668      2.00000
    134     -16.4371      2.00000
    135     -16.4285      2.00000
    136     -16.4047      2.00000
    137     -16.3943      2.00000
    138     -16.3628      2.00000
    139     -16.3386      2.00000
    140     -15.7970      2.00000
    141     -15.7521      2.00000
    142     -15.7173      2.00000
    143     -15.6484      2.00000
    144     -15.5743      2.00000
    145     -15.5164      2.00000
    146     -15.5070      2.00000
    147     -15.4903      2.00000
    148     -15.4574      2.00000
    149     -15.4136      2.00000
    150     -15.3876      2.00000
    151     -15.3793      2.00000
    152     -15.3652      2.00000
    153     -15.3571      2.00000
    154     -15.3417      2.00000
    155     -15.3018      2.00000
    156     -15.2925      2.00000
    157     -15.2794      2.00000
    158     -15.2441      2.00000
    159     -15.2185      2.00000
    160     -15.2091      2.00000
    161     -15.2044      2.00000
    162     -15.1971      2.00000
    163     -15.1882      2.00000
    164     -15.1767      2.00000
    165     -15.1711      2.00000
    166     -15.1642      2.00000
    167     -15.1464      2.00000
    168     -15.1362      2.00000
    169     -15.1109      2.00000
    170     -15.0922      2.00000
    171     -15.0738      2.00000
    172     -15.0689      2.00000
    173     -15.0493      2.00000
    174     -15.0395      2.00000
    175     -15.0321      2.00000
    176     -15.0105      2.00000
    177     -15.0007      2.00000
    178     -14.9844      2.00000
    179     -14.9771      2.00000
    180     -14.9564      2.00000
    181     -14.9322      2.00000
    182     -14.9205      2.00000
    183     -14.9137      2.00000
    184     -14.8946      2.00000
    185     -14.8828      2.00000
    186     -14.8650      2.00000
    187     -14.8539      2.00000
    188     -14.8456      2.00000
    189     -14.8226      2.00000
    190     -14.7914      2.00000
    191     -14.7854      2.00000
    192     -14.7683      2.00000
    193     -14.7523      2.00000
    194     -14.7281      2.00000
    195     -14.7139      2.00000
    196     -14.5506      2.00000
    197     -14.5280      2.00000
    198     -14.4551      2.00000
    199      -6.5393      2.00000
    200      -5.4529      2.00000
    201      -5.3433      2.00000
    202      -5.2431      2.00000
    203      -5.0912      2.00000
    204      -5.0783      2.00000
    205      -4.9990      2.00000
    206      -4.9783      2.00000
    207      -4.9540      2.00000
    208      -4.9300      2.00000
    209      -4.8817      2.00000
    210      -4.8006      2.00000
    211      -4.7902      2.00000
    212      -4.7466      2.00000
    213      -4.7002      2.00000
    214      -4.6761      2.00000
    215      -4.6622      2.00000
    216      -4.6007      2.00000
    217      -4.5335      2.00000
    218      -3.7792      2.00000
    219      -3.4573      2.00000
    220      -3.3934      2.00000
    221      -3.2690      2.00000
    222      -3.2026      2.00000
    223      -3.1483      2.00000
    224      -3.1183      2.00000
    225      -3.1089      2.00000
    226      -3.0899      2.00000
    227      -3.0542      2.00000
    228      -3.0168      2.00000
    229      -2.9868      2.00000
    230      -2.9644      2.00000
    231      -2.9555      2.00000
    232      -2.9417      2.00000
    233      -2.9355      2.00000
    234      -2.9065      2.00000
    235      -2.8607      2.00000
    236      -2.8308      2.00000
    237      -2.7916      2.00000
    238      -2.7772      2.00000
    239      -2.7725      2.00000
    240      -2.7559      2.00000
    241      -2.7333      2.00000
    242      -2.7240      2.00000
    243      -2.7212      2.00000
    244      -2.7023      2.00000
    245      -2.6877      2.00000
    246      -2.6728      2.00000
    247      -2.6577      2.00000
    248      -2.6335      2.00000
    249      -2.6239      2.00000
    250      -2.5920      2.00000
    251      -2.5863      2.00000
    252      -2.5785      2.00000
    253      -2.5672      2.00000
    254      -2.5360      2.00000
    255      -2.5121      2.00000
    256      -2.4909      2.00000
    257      -2.4802      2.00000
    258      -2.4442      2.00000
    259      -2.4307      2.00000
    260      -2.4011      2.00000
    261      -2.3833      2.00000
    262      -2.3711      2.00000
    263      -2.3406      2.00000
    264      -2.3366      2.00000
    265      -2.2856      2.00000
    266      -2.2716      2.00000
    267      -2.2510      2.00000
    268      -2.2168      2.00000
    269      -2.2000      2.00000
    270      -2.1952      2.00000
    271      -2.1734      2.00000
    272      -2.1446      2.00000
    273      -2.1174      2.00000
    274      -2.0818      2.00000
    275      -2.0295      2.00000
    276      -1.9436      2.00000
    277      -1.6328      2.00000
    278      -1.5811      2.00000
    279      -1.2132      2.00000
    280      -1.1239      2.00000
    281      -1.0877      2.00000
    282      -1.0720      2.00000
    283      -0.9959      2.00000
    284      -0.9926      2.00000
    285      -0.9604      2.00000
    286      -0.8633      2.00000
    287      -0.8506      2.00000
    288      -0.8381      2.00000
    289      -0.8004      2.00000
    290      -0.7804      2.00000
    291      -0.7676      2.00000
    292      -0.7391      2.00000
    293      -0.7296      2.00000
    294      -0.7148      2.00000
    295      -0.6935      2.00000
    296      -0.6805      2.00000
    297      -0.6654      2.00000
    298      -0.6436      2.00000
    299      -0.6180      2.00000
    300      -0.6098      2.00000
    301      -0.5937      2.00000
    302      -0.5598      2.00000
    303      -0.5522      2.00000
    304      -0.5453      2.00000
    305      -0.5251      2.00000
    306      -0.4926      2.00000
    307      -0.4675      2.00000
    308      -0.4648      2.00000
    309      -0.4429      2.00000
    310      -0.4253      2.00000
    311      -0.3989      2.00000
    312      -0.3744      2.00000
    313      -0.3658      2.00000
    314      -0.3652      2.00000
    315      -0.3484      2.00000
    316      -0.3332      2.00000
    317      -0.3036      2.00000
    318      -0.3013      2.00000
    319      -0.2908      2.00000
    320      -0.2830      2.00000
    321      -0.2597      2.00000
    322      -0.2362      2.00000
    323      -0.2274      2.00000
    324      -0.2238      2.00000
    325      -0.2192      2.00000
    326      -0.1994      2.00000
    327      -0.1777      2.00000
    328      -0.1615      2.00000
    329      -0.1526      2.00000
    330      -0.1349      2.00000
    331      -0.1177      2.00000
    332      -0.1154      2.00000
    333      -0.0786      2.00000
    334      -0.0696      2.00000
    335      -0.0499      2.00000
    336      -0.0151      2.00000
    337       0.0069      2.00000
    338       0.0135      2.00000
    339       0.0349      2.00000
    340       0.0432      2.00000
    341       0.0649      2.00000
    342       0.0832      2.00000
    343       0.0904      2.00000
    344       0.1165      2.00000
    345       0.1518      2.00000
    346       0.1734      2.00000
    347       0.2025      2.00000
    348       0.2177      2.00000
    349       0.2338      2.00000
    350       0.2358      2.00000
    351       0.2598      2.00000
    352       0.2796      2.00000
    353       0.3059      2.00000
    354       0.3342      2.00000
    355       0.3464      2.00000
    356       0.3782      2.00000
    357       0.4136      2.00000
    358       0.4234      2.00000
    359       0.4631      2.00000
    360       0.4759      2.00000
    361       0.4893      2.00000
    362       0.5316      2.00000
    363       0.5490      2.00000
    364       0.5619      2.00000
    365       0.6521      2.00000
    366       0.6814      2.00000
    367       0.6945      2.00000
    368       0.7069      2.00000
    369       0.7212      2.00000
    370       0.7714      2.00000
    371       0.8350      2.00000
    372       0.8631      2.00000
    373       0.9128      2.00000
    374       0.9367      2.00000
    375       0.9791      2.00000
    376       1.0073      2.00000
    377       1.0473      2.00000
    378       1.0671      2.00000
    379       1.0858      2.00000
    380       1.0938      2.00000
    381       1.1046      2.00000
    382       1.1209      2.00000
    383       1.1564      2.00000
    384       1.1632      2.00000
    385       1.1971      2.00000
    386       1.2074      2.00000
    387       1.2243      2.00000
    388       1.2454      2.00000
    389       1.2547      2.00000
    390       1.2596      2.00000
    391       1.2761      2.00000
    392       1.2870      2.00000
    393       1.2906      2.00000
    394       1.3199      2.00000
    395       1.3363      2.00000
    396       1.3501      2.00000
    397       1.3681      2.00000
    398       1.3853      2.00000
    399       1.4001      2.00000
    400       1.4103      2.00000
    401       1.4184      2.00000
    402       1.4393      2.00000
    403       1.4460      2.00000
    404       1.4700      2.00000
    405       1.4768      2.00000
    406       1.4836      2.00000
    407       1.4918      2.00000
    408       1.5115      2.00000
    409       1.5148      2.00000
    410       1.5442      2.00000
    411       1.5541      2.00000
    412       1.5709      2.00000
    413       1.6019      2.00000
    414       1.6045      2.00000
    415       1.6161      2.00000
    416       1.6273      2.00000
    417       1.6413      2.00000
    418       1.6535      2.00000
    419       1.6954      2.00000
    420       1.7031      2.00000
    421       1.7174      2.00000
    422       1.7435      2.00000
    423       1.7678      2.00000
    424       1.7830      2.00000
    425       1.7963      2.00000
    426       1.8175      2.00000
    427       1.8355      2.00000
    428       1.8799      2.00000
    429       1.9345      2.00000
    430       1.9643      2.00000
    431       1.9934      2.00000
    432       2.0471      2.00000
    433       7.2713      0.00000
    434       7.9301      0.00000
    435       8.0039      0.00000
    436       8.0729      0.00000
    437       8.0789      0.00000
    438       8.1635      0.00000
    439       8.2249      0.00000
    440       8.3539      0.00000
    441       8.3826      0.00000
    442       8.4434      0.00000
    443       8.4621      0.00000
    444       8.5194      0.00000
    445       8.5650      0.00000
    446       8.5946      0.00000
    447       8.5994      0.00000
    448       8.6083      0.00000
    449       8.6493      0.00000
    450       8.6789      0.00000
    451       8.7096      0.00000
    452       8.7356      0.00000
    453       8.7742      0.00000
    454       8.7967      0.00000
    455       8.8194      0.00000
    456       8.8306      0.00000
    457       8.8627      0.00000
    458       8.8795      0.00000
    459       8.9006      0.00000
    460       8.9177      0.00000
    461       8.9385      0.00000
    462       8.9793      0.00000
    463       8.9986      0.00000
    464       9.0112      0.00000
    465       9.0217      0.00000
    466       9.0393      0.00000
    467       9.0713      0.00000
    468       9.0930      0.00000
    469       9.1005      0.00000
    470       9.1231      0.00000
    471       9.1488      0.00000
    472       9.1563      0.00000
    473       9.1825      0.00000
    474       9.1980      0.00000
    475       9.2072      0.00000
    476       9.2177      0.00000
    477       9.2266      0.00000
    478       9.2565      0.00000
    479       9.2597      0.00000
    480       9.2723      0.00000
    481       9.2991      0.00000
    482       9.3116      0.00000
    483       9.3212      0.00000
    484       9.3349      0.00000
    485       9.3652      0.00000
    486       9.3769      0.00000
    487       9.3925      0.00000
    488       9.4036      0.00000
    489       9.4106      0.00000
    490       9.4127      0.00000
    491       9.4280      0.00000
    492       9.4389      0.00000
    493       9.4663      0.00000
    494       9.4673      0.00000
    495       9.5008      0.00000
    496       9.5164      0.00000
    497       9.5261      0.00000
    498       9.5396      0.00000
    499       9.5560      0.00000
    500       9.5661      0.00000
    501       9.5757      0.00000
    502       9.5999      0.00000
    503       9.6051      0.00000
    504       9.6148      0.00000
    505       9.6209      0.00000
    506       9.6409      0.00000
    507       9.6547      0.00000
    508       9.6613      0.00000
    509       9.6744      0.00000
    510       9.6909      0.00000
    511       9.6963      0.00000
    512       9.7072      0.00000
    513       9.7111      0.00000
    514       9.7307      0.00000
    515       9.7692      0.00000
    516       9.7858      0.00000
    517       9.8061      0.00000
    518       9.8138      0.00000
    519       9.8304      0.00000
    520       9.8476      0.00000
    521       9.8508      0.00000
    522       9.8841      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3994      2.00000
      2     -36.2607      2.00000
      3     -36.2400      2.00000
      4     -36.1958      2.00000
      5     -36.1665      2.00000
      6     -36.1273      2.00000
      7     -36.1195      2.00000
      8     -35.9725      2.00000
      9     -35.9066      2.00000
     10     -35.8975      2.00000
     11     -35.8553      2.00000
     12     -35.8099      2.00000
     13     -35.7836      2.00000
     14     -35.7640      2.00000
     15     -35.7581      2.00000
     16     -35.7301      2.00000
     17     -35.7173      2.00000
     18     -35.7100      2.00000
     19     -35.6945      2.00000
     20     -35.6889      2.00000
     21     -35.6491      2.00000
     22     -35.5439      2.00000
     23     -35.5370      2.00000
     24     -35.5316      2.00000
     25     -35.5241      2.00000
     26     -35.4955      2.00000
     27     -35.4937      2.00000
     28     -35.4338      2.00000
     29     -35.4311      2.00000
     30     -35.4298      2.00000
     31     -18.9579      2.00000
     32     -18.6720      2.00000
     33     -18.5797      2.00000
     34     -18.4206      2.00000
     35     -18.3741      2.00000
     36     -18.3368      2.00000
     37     -18.3237      2.00000
     38     -18.2622      2.00000
     39     -18.2322      2.00000
     40     -18.2024      2.00000
     41     -18.1234      2.00000
     42     -18.0988      2.00000
     43     -18.0456      2.00000
     44     -18.0281      2.00000
     45     -18.0115      2.00000
     46     -17.9931      2.00000
     47     -17.9800      2.00000
     48     -17.9165      2.00000
     49     -17.8484      2.00000
     50     -17.6431      2.00000
     51     -17.6275      2.00000
     52     -17.5784      2.00000
     53     -17.5201      2.00000
     54     -17.4791      2.00000
     55     -17.4536      2.00000
     56     -17.4429      2.00000
     57     -17.4219      2.00000
     58     -17.3965      2.00000
     59     -17.3651      2.00000
     60     -17.3447      2.00000
     61     -17.3242      2.00000
     62     -17.3055      2.00000
     63     -17.2681      2.00000
     64     -17.2394      2.00000
     65     -17.2368      2.00000
     66     -17.2278      2.00000
     67     -17.2145      2.00000
     68     -17.1989      2.00000
     69     -17.1909      2.00000
     70     -17.1741      2.00000
     71     -17.1703      2.00000
     72     -17.1336      2.00000
     73     -17.1192      2.00000
     74     -17.1013      2.00000
     75     -17.0862      2.00000
     76     -17.0680      2.00000
     77     -17.0646      2.00000
     78     -17.0432      2.00000
     79     -17.0402      2.00000
     80     -17.0355      2.00000
     81     -17.0217      2.00000
     82     -17.0134      2.00000
     83     -17.0025      2.00000
     84     -16.9927      2.00000
     85     -16.9837      2.00000
     86     -16.9737      2.00000
     87     -16.9671      2.00000
     88     -16.9644      2.00000
     89     -16.9503      2.00000
     90     -16.9374      2.00000
     91     -16.9267      2.00000
     92     -16.9204      2.00000
     93     -16.8899      2.00000
     94     -16.8862      2.00000
     95     -16.8746      2.00000
     96     -16.8687      2.00000
     97     -16.8559      2.00000
     98     -16.8464      2.00000
     99     -16.8414      2.00000
    100     -16.8268      2.00000
    101     -16.8199      2.00000
    102     -16.8141      2.00000
    103     -16.7954      2.00000
    104     -16.7930      2.00000
    105     -16.7850      2.00000
    106     -16.7801      2.00000
    107     -16.7682      2.00000
    108     -16.7596      2.00000
    109     -16.7535      2.00000
    110     -16.7404      2.00000
    111     -16.7380      2.00000
    112     -16.7255      2.00000
    113     -16.7080      2.00000
    114     -16.6979      2.00000
    115     -16.6946      2.00000
    116     -16.6910      2.00000
    117     -16.6790      2.00000
    118     -16.6616      2.00000
    119     -16.6513      2.00000
    120     -16.6358      2.00000
    121     -16.6247      2.00000
    122     -16.6157      2.00000
    123     -16.5959      2.00000
    124     -16.5907      2.00000
    125     -16.5778      2.00000
    126     -16.5702      2.00000
    127     -16.5665      2.00000
    128     -16.5526      2.00000
    129     -16.5469      2.00000
    130     -16.5398      2.00000
    131     -16.5277      2.00000
    132     -16.4897      2.00000
    133     -16.4675      2.00000
    134     -16.4388      2.00000
    135     -16.4303      2.00000
    136     -16.4009      2.00000
    137     -16.3936      2.00000
    138     -16.3658      2.00000
    139     -16.3363      2.00000
    140     -15.7882      2.00000
    141     -15.7248      2.00000
    142     -15.7229      2.00000
    143     -15.6612      2.00000
    144     -15.5816      2.00000
    145     -15.5253      2.00000
    146     -15.5211      2.00000
    147     -15.4985      2.00000
    148     -15.4275      2.00000
    149     -15.4116      2.00000
    150     -15.3960      2.00000
    151     -15.3887      2.00000
    152     -15.3770      2.00000
    153     -15.3490      2.00000
    154     -15.3312      2.00000
    155     -15.3171      2.00000
    156     -15.2919      2.00000
    157     -15.2698      2.00000
    158     -15.2412      2.00000
    159     -15.2255      2.00000
    160     -15.2183      2.00000
    161     -15.1954      2.00000
    162     -15.1939      2.00000
    163     -15.1796      2.00000
    164     -15.1777      2.00000
    165     -15.1728      2.00000
    166     -15.1627      2.00000
    167     -15.1535      2.00000
    168     -15.1349      2.00000
    169     -15.1091      2.00000
    170     -15.0970      2.00000
    171     -15.0799      2.00000
    172     -15.0666      2.00000
    173     -15.0487      2.00000
    174     -15.0402      2.00000
    175     -15.0256      2.00000
    176     -15.0038      2.00000
    177     -14.9976      2.00000
    178     -14.9881      2.00000
    179     -14.9735      2.00000
    180     -14.9565      2.00000
    181     -14.9340      2.00000
    182     -14.9240      2.00000
    183     -14.9087      2.00000
    184     -14.8950      2.00000
    185     -14.8895      2.00000
    186     -14.8652      2.00000
    187     -14.8530      2.00000
    188     -14.8401      2.00000
    189     -14.8274      2.00000
    190     -14.7884      2.00000
    191     -14.7855      2.00000
    192     -14.7650      2.00000
    193     -14.7574      2.00000
    194     -14.7279      2.00000
    195     -14.7139      2.00000
    196     -14.5511      2.00000
    197     -14.5278      2.00000
    198     -14.4550      2.00000
    199      -6.5385      2.00000
    200      -5.4346      2.00000
    201      -5.3227      2.00000
    202      -5.2953      2.00000
    203      -5.0960      2.00000
    204      -5.0710      2.00000
    205      -4.9979      2.00000
    206      -4.9610      2.00000
    207      -4.9550      2.00000
    208      -4.9345      2.00000
    209      -4.8810      2.00000
    210      -4.7995      2.00000
    211      -4.7898      2.00000
    212      -4.7477      2.00000
    213      -4.6990      2.00000
    214      -4.6732      2.00000
    215      -4.6649      2.00000
    216      -4.6028      2.00000
    217      -4.5340      2.00000
    218      -3.7058      2.00000
    219      -3.5090      2.00000
    220      -3.3961      2.00000
    221      -3.2759      2.00000
    222      -3.2455      2.00000
    223      -3.1721      2.00000
    224      -3.1407      2.00000
    225      -3.0900      2.00000
    226      -3.0772      2.00000
    227      -3.0432      2.00000
    228      -3.0110      2.00000
    229      -2.9850      2.00000
    230      -2.9820      2.00000
    231      -2.9659      2.00000
    232      -2.9571      2.00000
    233      -2.9141      2.00000
    234      -2.8954      2.00000
    235      -2.8702      2.00000
    236      -2.8231      2.00000
    237      -2.8003      2.00000
    238      -2.7916      2.00000
    239      -2.7631      2.00000
    240      -2.7335      2.00000
    241      -2.7312      2.00000
    242      -2.7248      2.00000
    243      -2.7166      2.00000
    244      -2.7026      2.00000
    245      -2.6953      2.00000
    246      -2.6840      2.00000
    247      -2.6545      2.00000
    248      -2.6459      2.00000
    249      -2.6194      2.00000
    250      -2.5925      2.00000
    251      -2.5903      2.00000
    252      -2.5615      2.00000
    253      -2.5546      2.00000
    254      -2.5404      2.00000
    255      -2.5127      2.00000
    256      -2.4960      2.00000
    257      -2.4751      2.00000
    258      -2.4432      2.00000
    259      -2.4324      2.00000
    260      -2.3905      2.00000
    261      -2.3862      2.00000
    262      -2.3740      2.00000
    263      -2.3392      2.00000
    264      -2.3302      2.00000
    265      -2.2984      2.00000
    266      -2.2762      2.00000
    267      -2.2388      2.00000
    268      -2.2136      2.00000
    269      -2.2035      2.00000
    270      -2.1781      2.00000
    271      -2.1742      2.00000
    272      -2.1401      2.00000
    273      -2.1198      2.00000
    274      -2.0842      2.00000
    275      -2.0281      2.00000
    276      -1.9443      2.00000
    277      -1.6326      2.00000
    278      -1.5419      2.00000
    279      -1.2128      2.00000
    280      -1.1578      2.00000
    281      -1.0989      2.00000
    282      -1.0809      2.00000
    283      -0.9986      2.00000
    284      -0.9758      2.00000
    285      -0.9450      2.00000
    286      -0.8906      2.00000
    287      -0.8549      2.00000
    288      -0.8370      2.00000
    289      -0.7975      2.00000
    290      -0.7856      2.00000
    291      -0.7595      2.00000
    292      -0.7367      2.00000
    293      -0.7295      2.00000
    294      -0.7249      2.00000
    295      -0.6883      2.00000
    296      -0.6702      2.00000
    297      -0.6566      2.00000
    298      -0.6494      2.00000
    299      -0.6307      2.00000
    300      -0.6184      2.00000
    301      -0.5935      2.00000
    302      -0.5644      2.00000
    303      -0.5471      2.00000
    304      -0.5398      2.00000
    305      -0.5339      2.00000
    306      -0.4956      2.00000
    307      -0.4778      2.00000
    308      -0.4564      2.00000
    309      -0.4497      2.00000
    310      -0.4228      2.00000
    311      -0.3911      2.00000
    312      -0.3890      2.00000
    313      -0.3784      2.00000
    314      -0.3603      2.00000
    315      -0.3393      2.00000
    316      -0.3216      2.00000
    317      -0.3087      2.00000
    318      -0.2972      2.00000
    319      -0.2850      2.00000
    320      -0.2724      2.00000
    321      -0.2652      2.00000
    322      -0.2448      2.00000
    323      -0.2329      2.00000
    324      -0.2254      2.00000
    325      -0.2082      2.00000
    326      -0.2058      2.00000
    327      -0.1744      2.00000
    328      -0.1578      2.00000
    329      -0.1501      2.00000
    330      -0.1381      2.00000
    331      -0.1145      2.00000
    332      -0.1056      2.00000
    333      -0.0794      2.00000
    334      -0.0680      2.00000
    335      -0.0362      2.00000
    336      -0.0118      2.00000
    337      -0.0036      2.00000
    338       0.0136      2.00000
    339       0.0291      2.00000
    340       0.0473      2.00000
    341       0.0669      2.00000
    342       0.0736      2.00000
    343       0.0779      2.00000
    344       0.1379      2.00000
    345       0.1578      2.00000
    346       0.1633      2.00000
    347       0.1986      2.00000
    348       0.2130      2.00000
    349       0.2286      2.00000
    350       0.2477      2.00000
    351       0.2554      2.00000
    352       0.2794      2.00000
    353       0.3095      2.00000
    354       0.3351      2.00000
    355       0.3404      2.00000
    356       0.3871      2.00000
    357       0.4058      2.00000
    358       0.4306      2.00000
    359       0.4508      2.00000
    360       0.4821      2.00000
    361       0.4903      2.00000
    362       0.5180      2.00000
    363       0.5507      2.00000
    364       0.5635      2.00000
    365       0.6482      2.00000
    366       0.6829      2.00000
    367       0.6967      2.00000
    368       0.7128      2.00000
    369       0.7256      2.00000
    370       0.7743      2.00000
    371       0.8580      2.00000
    372       0.8821      2.00000
    373       0.9186      2.00000
    374       0.9411      2.00000
    375       0.9747      2.00000
    376       1.0025      2.00000
    377       1.0359      2.00000
    378       1.0569      2.00000
    379       1.0726      2.00000
    380       1.0995      2.00000
    381       1.1110      2.00000
    382       1.1285      2.00000
    383       1.1512      2.00000
    384       1.1624      2.00000
    385       1.1796      2.00000
    386       1.2093      2.00000
    387       1.2300      2.00000
    388       1.2450      2.00000
    389       1.2500      2.00000
    390       1.2578      2.00000
    391       1.2710      2.00000
    392       1.2902      2.00000
    393       1.3036      2.00000
    394       1.3322      2.00000
    395       1.3369      2.00000
    396       1.3466      2.00000
    397       1.3719      2.00000
    398       1.3819      2.00000
    399       1.4007      2.00000
    400       1.4131      2.00000
    401       1.4191      2.00000
    402       1.4347      2.00000
    403       1.4433      2.00000
    404       1.4566      2.00000
    405       1.4682      2.00000
    406       1.4843      2.00000
    407       1.4941      2.00000
    408       1.5031      2.00000
    409       1.5200      2.00000
    410       1.5300      2.00000
    411       1.5568      2.00000
    412       1.5806      2.00000
    413       1.5897      2.00000
    414       1.6146      2.00000
    415       1.6173      2.00000
    416       1.6236      2.00000
    417       1.6412      2.00000
    418       1.6693      2.00000
    419       1.6887      2.00000
    420       1.7089      2.00000
    421       1.7240      2.00000
    422       1.7455      2.00000
    423       1.7595      2.00000
    424       1.7868      2.00000
    425       1.8033      2.00000
    426       1.8169      2.00000
    427       1.8345      2.00000
    428       1.8803      2.00000
    429       1.9325      2.00000
    430       1.9657      2.00000
    431       1.9936      2.00000
    432       2.0456      2.00000
    433       7.2826      0.00000
    434       7.8701      0.00000
    435       8.0176      0.00000
    436       8.0767      0.00000
    437       8.1089      0.00000
    438       8.1233      0.00000
    439       8.2758      0.00000
    440       8.3621      0.00000
    441       8.3711      0.00000
    442       8.4443      0.00000
    443       8.4629      0.00000
    444       8.5073      0.00000
    445       8.5209      0.00000
    446       8.5714      0.00000
    447       8.6211      0.00000
    448       8.6418      0.00000
    449       8.6677      0.00000
    450       8.6965      0.00000
    451       8.7462      0.00000
    452       8.7470      0.00000
    453       8.7582      0.00000
    454       8.7918      0.00000
    455       8.8194      0.00000
    456       8.8412      0.00000
    457       8.8816      0.00000
    458       8.8902      0.00000
    459       8.9092      0.00000
    460       8.9272      0.00000
    461       8.9389      0.00000
    462       8.9509      0.00000
    463       8.9731      0.00000
    464       9.0121      0.00000
    465       9.0299      0.00000
    466       9.0367      0.00000
    467       9.0630      0.00000
    468       9.0847      0.00000
    469       9.0957      0.00000
    470       9.1135      0.00000
    471       9.1371      0.00000
    472       9.1477      0.00000
    473       9.1604      0.00000
    474       9.1752      0.00000
    475       9.1947      0.00000
    476       9.2117      0.00000
    477       9.2259      0.00000
    478       9.2377      0.00000
    479       9.2673      0.00000
    480       9.2788      0.00000
    481       9.2984      0.00000
    482       9.3183      0.00000
    483       9.3229      0.00000
    484       9.3367      0.00000
    485       9.3546      0.00000
    486       9.3658      0.00000
    487       9.3741      0.00000
    488       9.3797      0.00000
    489       9.4015      0.00000
    490       9.4227      0.00000
    491       9.4395      0.00000
    492       9.4446      0.00000
    493       9.4591      0.00000
    494       9.4898      0.00000
    495       9.5096      0.00000
    496       9.5170      0.00000
    497       9.5312      0.00000
    498       9.5455      0.00000
    499       9.5520      0.00000
    500       9.5599      0.00000
    501       9.5782      0.00000
    502       9.5937      0.00000
    503       9.5998      0.00000
    504       9.6068      0.00000
    505       9.6257      0.00000
    506       9.6373      0.00000
    507       9.6502      0.00000
    508       9.6528      0.00000
    509       9.6784      0.00000
    510       9.6893      0.00000
    511       9.6966      0.00000
    512       9.7192      0.00000
    513       9.7197      0.00000
    514       9.7470      0.00000
    515       9.7516      0.00000
    516       9.7582      0.00000
    517       9.8106      0.00000
    518       9.8263      0.00000
    519       9.8399      0.00000
    520       9.8517      0.00000
    521       9.8628      0.00000
    522       9.8786      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.3994      2.00000
      2     -36.2607      2.00000
      3     -36.2400      2.00000
      4     -36.1958      2.00000
      5     -36.1665      2.00000
      6     -36.1273      2.00000
      7     -36.1195      2.00000
      8     -35.9725      2.00000
      9     -35.9066      2.00000
     10     -35.8975      2.00000
     11     -35.8553      2.00000
     12     -35.8099      2.00000
     13     -35.7836      2.00000
     14     -35.7640      2.00000
     15     -35.7581      2.00000
     16     -35.7301      2.00000
     17     -35.7173      2.00000
     18     -35.7100      2.00000
     19     -35.6945      2.00000
     20     -35.6889      2.00000
     21     -35.6491      2.00000
     22     -35.5439      2.00000
     23     -35.5370      2.00000
     24     -35.5316      2.00000
     25     -35.5241      2.00000
     26     -35.4955      2.00000
     27     -35.4937      2.00000
     28     -35.4338      2.00000
     29     -35.4311      2.00000
     30     -35.4298      2.00000
     31     -18.9487      2.00000
     32     -18.6662      2.00000
     33     -18.5947      2.00000
     34     -18.4252      2.00000
     35     -18.3830      2.00000
     36     -18.3458      2.00000
     37     -18.2922      2.00000
     38     -18.2825      2.00000
     39     -18.2271      2.00000
     40     -18.2102      2.00000
     41     -18.1240      2.00000
     42     -18.0967      2.00000
     43     -18.0375      2.00000
     44     -18.0334      2.00000
     45     -18.0166      2.00000
     46     -18.0005      2.00000
     47     -17.9790      2.00000
     48     -17.9099      2.00000
     49     -17.8489      2.00000
     50     -17.6725      2.00000
     51     -17.5827      2.00000
     52     -17.5430      2.00000
     53     -17.5205      2.00000
     54     -17.5045      2.00000
     55     -17.4698      2.00000
     56     -17.4333      2.00000
     57     -17.4026      2.00000
     58     -17.3854      2.00000
     59     -17.3561      2.00000
     60     -17.3428      2.00000
     61     -17.3366      2.00000
     62     -17.3122      2.00000
     63     -17.2935      2.00000
     64     -17.2453      2.00000
     65     -17.2247      2.00000
     66     -17.2170      2.00000
     67     -17.2096      2.00000
     68     -17.1943      2.00000
     69     -17.1836      2.00000
     70     -17.1797      2.00000
     71     -17.1675      2.00000
     72     -17.1460      2.00000
     73     -17.1310      2.00000
     74     -17.1091      2.00000
     75     -17.0982      2.00000
     76     -17.0823      2.00000
     77     -17.0647      2.00000
     78     -17.0450      2.00000
     79     -17.0379      2.00000
     80     -17.0294      2.00000
     81     -17.0216      2.00000
     82     -17.0123      2.00000
     83     -16.9987      2.00000
     84     -16.9850      2.00000
     85     -16.9784      2.00000
     86     -16.9687      2.00000
     87     -16.9600      2.00000
     88     -16.9582      2.00000
     89     -16.9485      2.00000
     90     -16.9377      2.00000
     91     -16.9257      2.00000
     92     -16.9196      2.00000
     93     -16.9033      2.00000
     94     -16.8954      2.00000
     95     -16.8857      2.00000
     96     -16.8684      2.00000
     97     -16.8611      2.00000
     98     -16.8471      2.00000
     99     -16.8370      2.00000
    100     -16.8275      2.00000
    101     -16.8181      2.00000
    102     -16.8141      2.00000
    103     -16.7942      2.00000
    104     -16.7872      2.00000
    105     -16.7829      2.00000
    106     -16.7752      2.00000
    107     -16.7674      2.00000
    108     -16.7651      2.00000
    109     -16.7437      2.00000
    110     -16.7377      2.00000
    111     -16.7290      2.00000
    112     -16.7262      2.00000
    113     -16.7079      2.00000
    114     -16.7013      2.00000
    115     -16.6980      2.00000
    116     -16.6842      2.00000
    117     -16.6745      2.00000
    118     -16.6720      2.00000
    119     -16.6527      2.00000
    120     -16.6408      2.00000
    121     -16.6222      2.00000
    122     -16.6163      2.00000
    123     -16.5982      2.00000
    124     -16.5896      2.00000
    125     -16.5841      2.00000
    126     -16.5725      2.00000
    127     -16.5654      2.00000
    128     -16.5524      2.00000
    129     -16.5433      2.00000
    130     -16.5422      2.00000
    131     -16.5300      2.00000
    132     -16.4867      2.00000
    133     -16.4671      2.00000
    134     -16.4350      2.00000
    135     -16.4306      2.00000
    136     -16.3996      2.00000
    137     -16.3964      2.00000
    138     -16.3659      2.00000
    139     -16.3362      2.00000
    140     -15.8076      2.00000
    141     -15.7250      2.00000
    142     -15.7050      2.00000
    143     -15.6510      2.00000
    144     -15.5868      2.00000
    145     -15.5231      2.00000
    146     -15.5187      2.00000
    147     -15.4850      2.00000
    148     -15.4509      2.00000
    149     -15.4129      2.00000
    150     -15.4038      2.00000
    151     -15.3877      2.00000
    152     -15.3537      2.00000
    153     -15.3397      2.00000
    154     -15.3338      2.00000
    155     -15.3216      2.00000
    156     -15.2957      2.00000
    157     -15.2770      2.00000
    158     -15.2413      2.00000
    159     -15.2204      2.00000
    160     -15.2101      2.00000
    161     -15.2088      2.00000
    162     -15.1950      2.00000
    163     -15.1895      2.00000
    164     -15.1713      2.00000
    165     -15.1696      2.00000
    166     -15.1648      2.00000
    167     -15.1566      2.00000
    168     -15.1305      2.00000
    169     -15.1044      2.00000
    170     -15.0932      2.00000
    171     -15.0822      2.00000
    172     -15.0714      2.00000
    173     -15.0457      2.00000
    174     -15.0426      2.00000
    175     -15.0282      2.00000
    176     -15.0062      2.00000
    177     -14.9963      2.00000
    178     -14.9849      2.00000
    179     -14.9771      2.00000
    180     -14.9569      2.00000
    181     -14.9346      2.00000
    182     -14.9207      2.00000
    183     -14.9122      2.00000
    184     -14.8908      2.00000
    185     -14.8867      2.00000
    186     -14.8641      2.00000
    187     -14.8555      2.00000
    188     -14.8425      2.00000
    189     -14.8231      2.00000
    190     -14.7934      2.00000
    191     -14.7885      2.00000
    192     -14.7656      2.00000
    193     -14.7561      2.00000
    194     -14.7277      2.00000
    195     -14.7154      2.00000
    196     -14.5506      2.00000
    197     -14.5274      2.00000
    198     -14.4555      2.00000
    199      -6.5363      2.00000
    200      -5.4389      2.00000
    201      -5.3631      2.00000
    202      -5.2419      2.00000
    203      -5.0906      2.00000
    204      -5.0764      2.00000
    205      -4.9908      2.00000
    206      -4.9693      2.00000
    207      -4.9648      2.00000
    208      -4.9329      2.00000
    209      -4.8785      2.00000
    210      -4.7975      2.00000
    211      -4.7894      2.00000
    212      -4.7511      2.00000
    213      -4.7066      2.00000
    214      -4.6739      2.00000
    215      -4.6593      2.00000
    216      -4.5985      2.00000
    217      -4.5346      2.00000
    218      -3.6998      2.00000
    219      -3.4720      2.00000
    220      -3.3938      2.00000
    221      -3.2720      2.00000
    222      -3.2432      2.00000
    223      -3.1492      2.00000
    224      -3.1142      2.00000
    225      -3.0944      2.00000
    226      -3.0775      2.00000
    227      -3.0641      2.00000
    228      -3.0176      2.00000
    229      -2.9976      2.00000
    230      -2.9813      2.00000
    231      -2.9578      2.00000
    232      -2.9457      2.00000
    233      -2.9202      2.00000
    234      -2.8998      2.00000
    235      -2.8650      2.00000
    236      -2.8371      2.00000
    237      -2.8131      2.00000
    238      -2.7918      2.00000
    239      -2.7686      2.00000
    240      -2.7484      2.00000
    241      -2.7411      2.00000
    242      -2.7398      2.00000
    243      -2.7207      2.00000
    244      -2.7042      2.00000
    245      -2.6929      2.00000
    246      -2.6660      2.00000
    247      -2.6632      2.00000
    248      -2.6322      2.00000
    249      -2.6207      2.00000
    250      -2.5928      2.00000
    251      -2.5777      2.00000
    252      -2.5699      2.00000
    253      -2.5561      2.00000
    254      -2.5539      2.00000
    255      -2.5097      2.00000
    256      -2.4960      2.00000
    257      -2.4744      2.00000
    258      -2.4406      2.00000
    259      -2.4111      2.00000
    260      -2.4009      2.00000
    261      -2.3954      2.00000
    262      -2.3787      2.00000
    263      -2.3429      2.00000
    264      -2.3324      2.00000
    265      -2.3026      2.00000
    266      -2.2779      2.00000
    267      -2.2562      2.00000
    268      -2.2229      2.00000
    269      -2.2030      2.00000
    270      -2.1870      2.00000
    271      -2.1772      2.00000
    272      -2.1441      2.00000
    273      -2.1180      2.00000
    274      -2.0787      2.00000
    275      -2.0198      2.00000
    276      -1.9449      2.00000
    277      -1.6345      2.00000
    278      -1.5991      2.00000
    279      -1.2237      2.00000
    280      -1.1337      2.00000
    281      -1.0707      2.00000
    282      -1.0389      2.00000
    283      -1.0075      2.00000
    284      -0.9740      2.00000
    285      -0.9537      2.00000
    286      -0.8803      2.00000
    287      -0.8694      2.00000
    288      -0.8138      2.00000
    289      -0.8108      2.00000
    290      -0.7837      2.00000
    291      -0.7663      2.00000
    292      -0.7566      2.00000
    293      -0.7203      2.00000
    294      -0.7098      2.00000
    295      -0.7004      2.00000
    296      -0.6846      2.00000
    297      -0.6729      2.00000
    298      -0.6462      2.00000
    299      -0.6296      2.00000
    300      -0.6216      2.00000
    301      -0.6102      2.00000
    302      -0.5571      2.00000
    303      -0.5469      2.00000
    304      -0.5381      2.00000
    305      -0.5233      2.00000
    306      -0.4921      2.00000
    307      -0.4665      2.00000
    308      -0.4531      2.00000
    309      -0.4367      2.00000
    310      -0.4278      2.00000
    311      -0.3834      2.00000
    312      -0.3761      2.00000
    313      -0.3708      2.00000
    314      -0.3520      2.00000
    315      -0.3431      2.00000
    316      -0.3160      2.00000
    317      -0.3094      2.00000
    318      -0.2988      2.00000
    319      -0.2875      2.00000
    320      -0.2791      2.00000
    321      -0.2666      2.00000
    322      -0.2398      2.00000
    323      -0.2304      2.00000
    324      -0.2197      2.00000
    325      -0.2102      2.00000
    326      -0.2040      2.00000
    327      -0.1799      2.00000
    328      -0.1669      2.00000
    329      -0.1408      2.00000
    330      -0.1283      2.00000
    331      -0.1232      2.00000
    332      -0.1180      2.00000
    333      -0.0880      2.00000
    334      -0.0682      2.00000
    335      -0.0498      2.00000
    336      -0.0135      2.00000
    337       0.0068      2.00000
    338       0.0140      2.00000
    339       0.0364      2.00000
    340       0.0461      2.00000
    341       0.0722      2.00000
    342       0.0858      2.00000
    343       0.0929      2.00000
    344       0.1250      2.00000
    345       0.1554      2.00000
    346       0.1739      2.00000
    347       0.1975      2.00000
    348       0.2160      2.00000
    349       0.2222      2.00000
    350       0.2461      2.00000
    351       0.2533      2.00000
    352       0.2803      2.00000
    353       0.3061      2.00000
    354       0.3367      2.00000
    355       0.3507      2.00000
    356       0.3839      2.00000
    357       0.4084      2.00000
    358       0.4222      2.00000
    359       0.4523      2.00000
    360       0.4783      2.00000
    361       0.4947      2.00000
    362       0.5265      2.00000
    363       0.5513      2.00000
    364       0.5567      2.00000
    365       0.6494      2.00000
    366       0.6720      2.00000
    367       0.6811      2.00000
    368       0.7083      2.00000
    369       0.7243      2.00000
    370       0.8415      2.00000
    371       0.8588      2.00000
    372       0.8771      2.00000
    373       0.9211      2.00000
    374       0.9491      2.00000
    375       0.9623      2.00000
    376       1.0011      2.00000
    377       1.0254      2.00000
    378       1.0466      2.00000
    379       1.0577      2.00000
    380       1.0839      2.00000
    381       1.0961      2.00000
    382       1.1095      2.00000
    383       1.1554      2.00000
    384       1.1735      2.00000
    385       1.1992      2.00000
    386       1.2168      2.00000
    387       1.2239      2.00000
    388       1.2442      2.00000
    389       1.2511      2.00000
    390       1.2606      2.00000
    391       1.2704      2.00000
    392       1.2839      2.00000
    393       1.3022      2.00000
    394       1.3299      2.00000
    395       1.3390      2.00000
    396       1.3476      2.00000
    397       1.3715      2.00000
    398       1.3919      2.00000
    399       1.4004      2.00000
    400       1.4097      2.00000
    401       1.4188      2.00000
    402       1.4289      2.00000
    403       1.4364      2.00000
    404       1.4636      2.00000
    405       1.4746      2.00000
    406       1.4813      2.00000
    407       1.5086      2.00000
    408       1.5097      2.00000
    409       1.5242      2.00000
    410       1.5384      2.00000
    411       1.5574      2.00000
    412       1.5725      2.00000
    413       1.5993      2.00000
    414       1.6079      2.00000
    415       1.6160      2.00000
    416       1.6224      2.00000
    417       1.6469      2.00000
    418       1.6607      2.00000
    419       1.6933      2.00000
    420       1.7052      2.00000
    421       1.7161      2.00000
    422       1.7358      2.00000
    423       1.7661      2.00000
    424       1.7818      2.00000
    425       1.8024      2.00000
    426       1.8159      2.00000
    427       1.8391      2.00000
    428       1.8771      2.00000
    429       1.9351      2.00000
    430       1.9667      2.00000
    431       1.9929      2.00000
    432       2.0452      2.00000
    433       7.2215      0.00000
    434       7.9345      0.00000
    435       7.9901      0.00000
    436       8.0669      0.00000
    437       8.0890      0.00000
    438       8.1367      0.00000
    439       8.2709      0.00000
    440       8.3267      0.00000
    441       8.3909      0.00000
    442       8.4675      0.00000
    443       8.4895      0.00000
    444       8.5193      0.00000
    445       8.5637      0.00000
    446       8.5915      0.00000
    447       8.6041      0.00000
    448       8.6222      0.00000
    449       8.6617      0.00000
    450       8.6853      0.00000
    451       8.7112      0.00000
    452       8.7252      0.00000
    453       8.7511      0.00000
    454       8.8053      0.00000
    455       8.8201      0.00000
    456       8.8447      0.00000
    457       8.8553      0.00000
    458       8.8817      0.00000
    459       8.8941      0.00000
    460       8.9416      0.00000
    461       8.9657      0.00000
    462       8.9779      0.00000
    463       9.0001      0.00000
    464       9.0118      0.00000
    465       9.0255      0.00000
    466       9.0480      0.00000
    467       9.0512      0.00000
    468       9.0897      0.00000
    469       9.1036      0.00000
    470       9.1239      0.00000
    471       9.1402      0.00000
    472       9.1594      0.00000
    473       9.1870      0.00000
    474       9.1930      0.00000
    475       9.2158      0.00000
    476       9.2219      0.00000
    477       9.2307      0.00000
    478       9.2408      0.00000
    479       9.2450      0.00000
    480       9.2697      0.00000
    481       9.2836      0.00000
    482       9.2994      0.00000
    483       9.3272      0.00000
    484       9.3436      0.00000
    485       9.3607      0.00000
    486       9.3625      0.00000
    487       9.3662      0.00000
    488       9.3933      0.00000
    489       9.3983      0.00000
    490       9.4135      0.00000
    491       9.4173      0.00000
    492       9.4322      0.00000
    493       9.4704      0.00000
    494       9.4732      0.00000
    495       9.5002      0.00000
    496       9.5194      0.00000
    497       9.5385      0.00000
    498       9.5430      0.00000
    499       9.5671      0.00000
    500       9.5749      0.00000
    501       9.5817      0.00000
    502       9.5884      0.00000
    503       9.6031      0.00000
    504       9.6142      0.00000
    505       9.6294      0.00000
    506       9.6454      0.00000
    507       9.6587      0.00000
    508       9.6732      0.00000
    509       9.6900      0.00000
    510       9.7002      0.00000
    511       9.7046      0.00000
    512       9.7139      0.00000
    513       9.7251      0.00000
    514       9.7479      0.00000
    515       9.7557      0.00000
    516       9.7854      0.00000
    517       9.8028      0.00000
    518       9.8074      0.00000
    519       9.8287      0.00000
    520       9.8461      0.00000
    521       9.8678      0.00000
    522       9.8755      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.271
 -0.030   0.038  10.230  -0.035  -0.027 -12.144   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.271   0.036  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16946.55614-16763.08711-15835.10422    21.07468    -8.71697   -55.57639
  Hartree  5564.27252  5655.66029  6093.87827    11.17984     3.95949   -25.40174
  E(xc)   -4053.94193 -4053.25430 -4048.96174     0.15727    -0.25194    -0.13106
  Local   -1897.04462 -2153.69534 -3454.48299   -26.47451    -4.77785    74.18735
  n-local -2183.62017 -2183.09294 -2199.84474     0.84800     0.98439    -0.59772
  augment  1164.21012  1163.17229  1164.84723    -0.51638     0.45650     0.53517
  Kinetic 15140.09859 15119.62218 15066.83967   -10.34061     7.41277     6.76473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.67814   -50.77145   -48.92504    -4.07171    -0.93361    -0.21967
  in kB     -47.60104   -49.64803   -47.84247    -3.98161    -0.91295    -0.21481
  external pressure =      -48.36 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.361E+01 0.998E+02   -.113E+03 0.602E+01 -.126E+03   0.177E+02 -.963E+01 0.266E+02   -.117E-03 0.239E-04 -.442E-04
   0.973E+02 0.199E+01 0.100E+03   -.118E+03 0.567E+01 -.127E+03   0.204E+02 -.765E+01 0.264E+02   0.676E-03 0.473E-03 -.510E-03
   0.106E+03 0.754E+01 0.893E+02   -.124E+03 0.261E+01 -.115E+03   0.178E+02 -.102E+02 0.257E+02   0.146E-03 0.220E-03 0.274E-03
   -.884E+02 0.438E+01 -.963E+02   0.105E+03 -.158E+02 0.122E+03   -.164E+02 0.114E+02 -.261E+02   0.343E-03 -.170E-03 -.340E-03
   -.111E+03 0.358E+01 -.105E+03   0.130E+03 -.128E+02 0.133E+03   -.189E+02 0.921E+01 -.275E+02   0.500E-03 0.157E-03 0.158E-03
   -.893E+02 -.153E+01 -.101E+03   0.106E+03 -.900E+01 0.128E+03   -.168E+02 0.105E+02 -.275E+02   0.298E-03 -.650E-04 0.304E-04
   -.502E+02 0.788E+02 0.997E+02   0.511E+02 -.986E+02 -.126E+03   -.854E+00 0.199E+02 0.265E+02   -.815E-04 -.563E-05 -.875E-04
   -.562E+02 0.766E+02 0.101E+03   0.603E+02 -.973E+02 -.128E+03   -.407E+01 0.207E+02 0.270E+02   -.354E-03 0.177E-03 -.371E-03
   -.613E+02 0.897E+02 0.844E+02   0.615E+02 -.110E+03 -.109E+03   -.211E+00 0.203E+02 0.249E+02   -.718E-03 0.525E-03 0.147E-03
   0.402E+02 -.729E+02 -.965E+02   -.389E+02 0.926E+02 0.123E+03   -.133E+01 -.196E+02 -.264E+02   -.885E-03 0.374E-04 -.361E-03
   0.675E+02 -.868E+02 -.105E+03   -.701E+02 0.107E+03 0.132E+03   0.255E+01 -.206E+02 -.276E+02   -.365E-03 -.646E-04 0.150E-03
   0.452E+02 -.749E+02 -.101E+03   -.447E+02 0.945E+02 0.129E+03   -.521E+00 -.197E+02 -.274E+02   -.375E-03 0.505E-04 -.606E-04
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.992E+01 0.269E+02   -.496E-04 -.337E-03 -.130E-03
   -.360E+02 -.825E+02 0.991E+02   0.528E+02 0.917E+02 -.127E+03   -.169E+02 -.917E+01 0.278E+02   -.125E-04 -.107E-02 -.291E-03
   -.435E+02 -.918E+02 0.104E+03   0.606E+02 0.101E+03 -.130E+03   -.170E+02 -.886E+01 0.261E+02   -.307E-03 -.185E-02 -.587E-04
   0.398E+02 0.690E+02 -.106E+03   -.567E+02 -.766E+02 0.133E+03   0.170E+02 0.762E+01 -.274E+02   -.256E-03 -.538E-03 -.474E-04
   0.542E+02 0.691E+02 -.102E+03   -.721E+02 -.769E+02 0.130E+03   0.179E+02 0.787E+01 -.282E+02   0.215E-03 0.116E-02 0.564E-03
   0.413E+02 0.766E+02 -.102E+03   -.586E+02 -.854E+02 0.130E+03   0.173E+02 0.885E+01 -.278E+02   -.446E-04 0.219E-03 0.212E-03
   -.913E+02 -.483E+01 0.101E+03   0.109E+03 -.437E+01 -.128E+03   -.173E+02 0.920E+01 0.273E+02   -.358E-03 -.264E-03 -.854E-03
   -.995E+02 -.419E+00 0.990E+02   0.116E+03 -.919E+01 -.128E+03   -.165E+02 0.960E+01 0.287E+02   0.465E-03 0.427E-03 0.606E-03
   -.918E+02 -.671E+00 0.103E+03   0.109E+03 -.897E+01 -.129E+03   -.170E+02 0.963E+01 0.264E+02   -.650E-04 -.129E-03 0.111E-03
   0.855E+02 0.395E+00 -.102E+03   -.102E+03 0.102E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.165E-04 -.997E-04 -.398E-03
   0.869E+02 -.447E+00 -.893E+02   -.102E+03 0.113E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   0.670E-04 -.377E-03 0.464E-03
   0.848E+02 0.551E+01 -.102E+03   -.101E+03 0.443E+01 0.130E+03   0.164E+02 -.996E+01 -.281E+02   0.312E-03 -.395E-03 0.103E-03
   0.518E+02 -.786E+02 0.100E+03   -.520E+02 0.986E+02 -.128E+03   0.127E+00 -.200E+02 0.272E+02   -.492E-04 -.111E-03 -.532E-03
   0.588E+02 -.795E+02 0.101E+03   -.586E+02 0.991E+02 -.129E+03   -.149E+00 -.196E+02 0.283E+02   -.528E-03 0.215E-03 0.327E-03
   0.497E+02 -.788E+02 0.103E+03   -.496E+02 0.984E+02 -.130E+03   -.540E-01 -.196E+02 0.266E+02   -.106E-03 0.217E-04 0.115E-03
   -.445E+02 0.752E+02 -.102E+03   0.432E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.263E-03 -.107E-03 -.345E-03
   -.469E+02 0.805E+02 -.837E+02   0.436E+02 -.998E+02 0.109E+03   0.336E+01 0.193E+02 -.257E+02   -.802E-05 -.360E-03 0.323E-03
   -.495E+02 0.759E+02 -.100E+03   0.489E+02 -.958E+02 0.129E+03   0.628E+00 0.199E+02 -.281E+02   -.223E-03 0.217E-03 0.177E-03
   0.423E+02 0.838E+02 0.101E+03   -.591E+02 -.956E+02 -.128E+03   0.169E+02 0.119E+02 0.269E+02   -.123E-03 -.348E-03 -.642E-03
   0.514E+02 0.631E+02 0.105E+03   -.672E+02 -.736E+02 -.131E+03   0.158E+02 0.105E+02 0.257E+02   -.119E-03 -.392E-02 0.151E-02
   0.458E+02 0.807E+02 0.989E+02   -.631E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.130E-05 -.349E-03 0.183E-03
   -.444E+02 -.762E+02 -.101E+03   0.621E+02 0.854E+02 0.128E+03   -.176E+02 -.920E+01 -.269E+02   0.136E-04 0.145E-03 -.531E-03
   -.498E+02 -.756E+02 -.103E+03   0.679E+02 0.848E+02 0.128E+03   -.181E+02 -.920E+01 -.253E+02   0.344E-03 -.150E-02 0.439E-04
   -.410E+02 -.828E+02 -.985E+02   0.586E+02 0.935E+02 0.126E+03   -.176E+02 -.107E+02 -.277E+02   -.239E-03 0.798E-03 -.506E-03
   -.651E+02 -.237E+02 -.218E+01   0.909E+02 0.428E+02 0.254E+01   -.258E+02 -.191E+02 -.353E+00   -.121E-03 0.179E-04 -.193E-03
   -.748E+02 -.255E+02 -.852E+01   0.101E+03 0.447E+02 0.996E+01   -.259E+02 -.192E+02 -.143E+01   0.267E-03 -.528E-03 0.441E-03
   -.656E+02 -.249E+02 0.148E-01   0.917E+02 0.438E+02 0.374E+00   -.261E+02 -.189E+02 -.384E+00   -.143E-03 0.360E-03 0.306E-03
   0.619E+02 0.247E+02 0.293E+01   -.878E+02 -.435E+02 -.337E+01   0.259E+02 0.188E+02 0.441E+00   -.233E-04 0.288E-04 -.671E-03
   0.763E+02 0.209E+02 0.183E+01   -.100E+03 -.422E+02 -.225E+01   0.239E+02 0.213E+02 0.416E+00   0.625E-03 -.785E-03 0.309E-03
   0.642E+02 0.228E+02 0.189E+01   -.899E+02 -.419E+02 -.185E+01   0.257E+02 0.191E+02 -.431E-01   -.771E-04 0.206E-03 0.203E-04
   0.524E+02 -.410E+02 -.225E+01   -.819E+02 0.537E+02 0.240E+01   0.295E+02 -.127E+02 -.145E+00   -.410E-04 -.208E-03 -.384E-03
   0.531E+02 -.344E+02 -.567E+01   -.825E+02 0.481E+02 0.542E+01   0.294E+02 -.137E+02 0.253E+00   -.432E-03 -.413E-03 0.149E-03
   0.510E+02 -.483E+02 0.346E+01   -.803E+02 0.614E+02 -.298E+01   0.293E+02 -.130E+02 -.487E+00   -.310E-03 -.707E-03 -.134E-03
   -.520E+02 0.472E+02 0.246E+01   0.812E+02 -.600E+02 -.298E+01   -.292E+02 0.128E+02 0.519E+00   -.230E-03 -.289E-03 -.691E-03
   -.608E+02 0.145E+02 0.442E+01   0.916E+02 -.251E+02 -.479E+01   -.308E+02 0.106E+02 0.376E+00   -.633E-03 -.172E-02 0.951E-03
   -.522E+02 0.426E+02 0.195E+01   0.816E+02 -.553E+02 -.203E+01   -.294E+02 0.128E+02 0.808E-01   -.160E-03 -.223E-04 0.280E-03
   0.112E+02 0.664E+02 0.313E+01   -.742E+01 -.982E+02 -.343E+01   -.376E+01 0.319E+02 0.303E+00   -.103E-03 -.115E-03 -.324E-03
   0.632E+01 0.692E+02 0.435E+01   -.153E+01 -.101E+03 -.486E+01   -.479E+01 0.317E+02 0.500E+00   0.868E-03 0.732E-04 -.373E-03
   0.967E+01 0.707E+02 0.715E+01   -.593E+01 -.103E+03 -.745E+01   -.373E+01 0.319E+02 0.290E+00   0.218E-03 -.259E-03 0.741E-04
   -.871E+01 -.704E+02 -.827E+01   0.525E+01 0.102E+03 0.912E+01   0.347E+01 -.321E+02 -.847E+00   -.122E-03 -.256E-03 -.605E-03
   0.105E+02 -.592E+02 -.343E+01   -.175E+02 0.906E+02 0.360E+01   0.701E+01 -.314E+02 -.170E+00   0.558E-03 0.229E-03 0.598E-03
   -.108E+02 -.660E+02 -.287E+01   0.699E+01 0.978E+02 0.342E+01   0.376E+01 -.318E+02 -.544E+00   -.154E-04 -.152E-03 0.281E-03
   -.859E+02 0.131E+02 0.434E+01   0.114E+03 0.169E+01 -.530E+01   -.285E+02 -.148E+02 0.969E+00   -.906E-04 0.167E-04 -.245E-03
   -.824E+02 0.446E+01 0.222E+02   0.110E+03 0.112E+02 -.258E+02   -.278E+02 -.157E+02 0.367E+01   -.349E-04 -.130E-03 0.201E-03
   -.872E+02 0.163E+02 0.300E+01   0.116E+03 -.129E+01 -.349E+01   -.285E+02 -.150E+02 0.493E+00   -.116E-03 -.504E-04 0.326E-03
   0.855E+02 -.136E+02 -.304E+01   -.114E+03 -.120E+01 0.281E+01   0.287E+02 0.148E+02 0.232E+00   -.314E-03 -.224E-03 -.310E-03
   0.640E+02 0.101E+02 -.168E+02   -.902E+02 -.267E+02 0.186E+02   0.262E+02 0.166E+02 -.184E+01   0.814E-04 -.424E-03 0.221E-03
   0.852E+02 -.123E+02 0.257E+01   -.114E+03 -.252E+01 -.280E+01   0.285E+02 0.148E+02 0.242E+00   -.813E-04 -.122E-03 0.363E-03
   0.322E+02 -.807E+02 0.484E+01   -.592E+02 0.979E+02 -.588E+01   0.270E+02 -.172E+02 0.104E+01   -.189E-03 -.661E-04 -.202E-03
   0.332E+02 -.751E+02 0.743E+01   -.604E+02 0.921E+02 -.103E+02   0.272E+02 -.170E+02 0.287E+01   -.471E-05 -.156E-03 0.319E-03
   0.322E+02 -.865E+02 0.465E+01   -.594E+02 0.104E+03 -.528E+01   0.272E+02 -.175E+02 0.642E+00   -.199E-03 -.189E-03 0.716E-03
   -.338E+02 0.834E+02 -.198E+01   0.610E+02 -.101E+03 0.154E+01   -.272E+02 0.176E+02 0.442E+00   -.187E-03 -.141E-03 -.831E-04
   -.544E+02 0.534E+02 -.229E+01   0.824E+02 -.670E+02 0.323E+01   -.280E+02 0.136E+02 -.953E+00   0.214E-03 -.170E-04 -.178E-03
   -.319E+02 0.801E+02 0.261E+00   0.589E+02 -.974E+02 -.234E+00   -.270E+02 0.172E+02 -.257E-01   -.802E-04 -.118E-03 0.196E-03
   0.552E+02 0.674E+02 -.247E+01   -.566E+02 -.994E+02 0.235E+01   0.141E+01 0.320E+02 0.124E+00   0.990E-04 -.354E-04 -.969E-04
   0.677E+02 0.703E+02 -.894E+01   -.706E+02 -.102E+03 0.940E+01   0.284E+01 0.322E+02 -.462E+00   -.730E-03 -.649E-03 0.545E-03
   0.559E+02 0.639E+02 -.406E+01   -.574E+02 -.960E+02 0.521E+01   0.144E+01 0.321E+02 -.114E+01   0.652E-04 -.188E-03 0.886E-03
   -.520E+02 -.670E+02 0.100E+02   0.534E+02 0.989E+02 -.121E+02   -.140E+01 -.319E+02 0.211E+01   -.137E-03 -.828E-04 -.656E-03
   -.433E+02 -.658E+02 0.173E+02   0.434E+02 0.974E+02 -.207E+02   -.814E-01 -.316E+02 0.329E+01   0.102E-03 -.118E-02 -.122E-02
   -.546E+02 -.686E+02 0.767E+01   0.560E+02 0.101E+03 -.864E+01   -.141E+01 -.321E+02 0.970E+00   0.151E-03 -.224E-04 -.138E-04
   -.110E+00 0.237E+00 0.304E+02   0.277E+00 0.180E+00 -.633E+02   -.168E+00 -.418E+00 0.329E+02   -.569E-05 -.741E-04 -.367E-03
   -.101E+02 -.218E+02 0.171E+02   0.164E+02 0.358E+02 -.459E+02   -.633E+01 -.141E+02 0.289E+02   0.734E-03 0.119E-02 -.287E-02
   0.223E+01 0.353E+01 0.492E+02   -.222E+01 -.319E+01 -.820E+02   -.972E-02 -.342E+00 0.329E+02   0.100E-03 0.988E-04 0.149E-02
   -.262E+00 -.942E+00 0.286E+02   0.868E+00 0.227E+01 -.613E+02   -.610E+00 -.133E+01 0.327E+02   -.679E-04 -.182E-03 0.229E-03
   0.377E+02 0.832E+02 -.458E+01   -.503E+02 -.119E+03 -.982E+01   0.126E+02 0.356E+02 0.144E+02   0.272E-02 0.635E-02 -.261E-02
   0.238E+00 0.268E+00 0.339E+02   -.247E+00 0.986E-02 -.668E+02   0.797E-02 -.279E+00 0.329E+02   -.579E-05 -.233E-04 -.820E-04
   0.106E+03 0.453E+02 0.270E+01   -.104E+03 -.461E+02 -.263E+01   -.191E+01 0.824E+00 -.675E-01   0.118E-03 -.173E-03 -.619E-03
   0.982E+02 0.318E+02 -.132E+02   -.962E+02 -.326E+02 0.125E+02   -.195E+01 0.815E+00 0.687E+00   -.347E-03 -.701E-03 0.784E-03
   0.113E+03 0.480E+02 0.184E+02   -.111E+03 -.488E+02 -.175E+02   -.183E+01 0.808E+00 -.811E+00   0.250E-03 0.102E-03 0.204E-03
   -.107E+03 -.476E+02 -.273E+01   0.105E+03 0.484E+02 0.229E+01   0.197E+01 -.770E+00 0.433E+00   0.308E-03 0.280E-04 -.853E-03
   -.110E+03 -.653E+02 -.660E+01   0.108E+03 0.644E+02 0.672E+01   0.270E+01 0.967E+00 -.140E+00   -.415E-03 -.117E-02 0.132E-02
   -.108E+03 -.467E+02 0.153E+02   0.106E+03 0.475E+02 -.148E+02   0.200E+01 -.780E+00 -.539E+00   0.229E-03 -.163E-03 -.723E-05
   -.965E+02 0.696E+02 0.398E+01   0.961E+02 -.675E+02 -.394E+01   0.342E+00 -.210E+01 -.443E-01   0.671E-04 0.165E-03 -.624E-03
   -.911E+02 0.615E+02 -.154E+02   0.910E+02 -.597E+02 0.142E+02   0.199E+00 -.175E+01 0.117E+01   0.736E-04 0.730E-03 -.312E-03
   -.984E+02 0.791E+02 0.261E+02   0.983E+02 -.770E+02 -.252E+02   0.108E+00 -.206E+01 -.803E+00   -.174E-04 0.383E-03 0.728E-03
   0.896E+02 -.724E+02 -.334E+00   -.894E+02 0.703E+02 0.124E+00   -.255E+00 0.212E+01 0.210E+00   -.283E-03 0.138E-03 -.767E-03
   0.112E+03 -.392E+02 -.470E+01   -.109E+03 0.373E+02 0.489E+01   -.256E+01 0.186E+01 -.188E+00   0.122E-03 0.914E-03 0.405E-03
   0.954E+02 -.698E+02 0.111E+02   -.951E+02 0.677E+02 -.106E+02   -.326E+00 0.211E+01 -.504E+00   -.852E-04 0.150E-03 0.129E-03
   -.109E+02 -.118E+03 0.501E+01   0.925E+01 0.117E+03 -.490E+01   0.162E+01 0.135E+01 -.105E+00   -.218E-03 -.661E-04 -.567E-03
   -.302E+01 -.110E+03 -.146E+02   0.173E+01 0.108E+03 0.138E+02   0.126E+01 0.146E+01 0.799E+00   0.406E-03 0.124E-03 -.375E-03
   -.762E+01 -.120E+03 0.310E+02   0.597E+01 0.119E+03 -.301E+02   0.164E+01 0.121E+01 -.912E+00   -.190E-03 -.122E-03 0.538E-03
   0.144E+02 0.112E+03 -.552E+01   -.127E+02 -.110E+03 0.508E+01   -.170E+01 -.129E+01 0.446E+00   -.232E-04 -.195E-03 -.721E-03
   -.422E+02 0.111E+03 -.405E+01   0.412E+02 -.108E+03 0.401E+01   0.100E+01 -.300E+01 0.430E-01   0.911E-03 0.362E-03 0.847E-03
   0.117E+02 0.117E+03 0.110E+02   -.101E+02 -.116E+03 -.105E+02   -.163E+01 -.131E+01 -.477E+00   -.108E-03 -.726E-04 0.184E-03
   0.361E+01 0.752E+01 -.674E+02   -.336E+01 -.745E+01 0.669E+02   -.260E+00 -.778E-01 0.478E+00   -.144E-03 -.250E-03 -.445E-03
   -.140E+02 -.173E+01 -.323E+02   0.136E+02 0.161E+01 0.332E+02   0.381E+00 0.101E+00 -.904E+00   -.214E-04 -.202E-03 -.369E-04
   0.222E+01 0.525E+00 -.475E+02   -.215E+01 -.520E+00 0.479E+02   -.662E-01 -.105E-01 -.394E+00   0.316E-05 -.929E-04 -.315E-03
   0.210E+01 0.148E+02 0.373E+02   -.198E+01 -.145E+02 -.381E+02   -.127E+00 -.339E+00 0.769E+00   0.123E-03 -.883E-04 -.769E-03
   0.347E+01 -.939E+01 0.675E+02   -.377E+01 0.941E+01 -.665E+02   0.299E+00 -.231E-01 -.961E+00   -.713E-04 -.267E-03 0.152E-03
   -.935E+00 -.642E+00 0.563E+02   0.933E+00 0.642E+00 -.562E+02   0.669E-03 0.130E-02 -.116E+00   -.689E-05 0.762E-04 -.334E-03
   0.468E+01 0.551E+00 -.613E+02   -.454E+01 -.567E+00 0.611E+02   -.140E+00 0.987E-02 0.205E+00   -.274E-04 -.232E-04 -.980E-03
   0.967E+01 -.202E+02 -.620E+02   -.995E+01 0.199E+02 0.612E+02   0.282E+00 0.277E+00 0.745E+00   0.130E-03 -.433E-03 0.151E-02
   0.364E+01 -.143E+01 -.385E+02   -.358E+01 0.142E+01 0.394E+02   -.586E-01 0.474E-02 -.880E+00   -.885E-04 0.724E-04 0.377E-03
   -.575E+01 0.387E+01 0.438E+02   0.570E+01 -.383E+01 -.442E+02   0.471E-01 -.364E-01 0.459E+00   -.849E-04 -.414E-04 -.928E-03
   -.128E+02 0.249E+02 0.319E+02   0.128E+02 -.248E+02 -.329E+02   -.562E-02 -.126E+00 0.965E+00   -.101E-03 -.489E-03 0.142E-02
   -.452E+01 -.142E+01 0.698E+02   0.440E+01 0.144E+01 -.693E+02   0.124E+00 -.254E-01 -.580E+00   0.538E-04 -.145E-03 0.407E-03
   0.103E+02 0.411E+02 0.140E+01   -.114E+02 -.404E+02 -.125E+01   0.102E+01 -.734E+00 -.164E+00   -.157E-04 0.210E-03 -.290E-03
   0.100E+02 0.357E+02 0.736E+01   -.111E+02 -.350E+02 -.731E+01   0.111E+01 -.605E+00 -.558E-01   -.383E-03 0.305E-03 0.515E-03
   0.850E+01 0.450E+02 0.749E+00   -.950E+01 -.442E+02 -.324E+00   0.101E+01 -.799E+00 -.409E+00   -.141E-03 0.448E-03 0.116E-03
   -.665E+01 -.432E+02 -.192E-01   0.763E+01 0.423E+02 -.143E+00   -.984E+00 0.863E+00 0.152E+00   0.495E-04 0.289E-03 -.413E-03
   -.197E+02 -.316E+02 -.505E+01   0.215E+02 0.305E+02 0.494E+01   -.182E+01 0.108E+01 0.113E+00   -.648E-03 0.504E-03 0.417E-03
   -.984E+01 -.410E+02 0.253E+01   0.109E+02 0.402E+02 -.213E+01   -.102E+01 0.809E+00 -.398E+00   0.619E-05 0.256E-03 -.452E-05
   -.411E+02 -.129E+02 0.136E+01   0.409E+02 0.117E+02 -.122E+01   0.160E+00 0.127E+01 -.146E+00   -.133E-03 -.452E-04 -.383E-03
   -.421E+02 -.146E+02 0.310E+01   0.418E+02 0.133E+02 -.353E+01   0.199E+00 0.126E+01 0.430E+00   0.163E-03 -.364E-04 0.277E-03
   -.440E+02 -.137E+02 -.914E-02   0.437E+02 0.126E+02 0.672E+00   0.292E+00 0.112E+01 -.640E+00   -.772E-04 -.153E-03 -.788E-04
   0.406E+02 0.142E+02 0.121E+01   -.403E+02 -.129E+02 -.120E+01   -.285E+00 -.127E+01 -.208E-01   -.104E-03 0.633E-04 -.433E-03
   0.486E+02 -.451E+00 -.990E+00   -.486E+02 0.261E+01 0.109E+01   -.726E-01 -.217E+01 -.105E+00   0.251E-03 -.306E-03 0.638E-03
   0.411E+02 0.125E+02 0.205E+01   -.410E+02 -.112E+02 -.172E+01   -.197E+00 -.133E+01 -.327E+00   -.207E-03 -.118E-03 0.712E-04
   0.314E+02 -.282E+02 -.341E+00   -.303E+02 0.287E+02 0.507E+00   -.112E+01 -.524E+00 -.177E+00   0.215E-03 -.665E-04 -.368E-03
   0.319E+02 -.267E+02 -.678E+01   -.312E+02 0.270E+02 0.637E+01   -.705E+00 -.290E+00 0.393E+00   0.340E-03 0.172E-03 -.537E-04
   0.317E+02 -.348E+02 0.375E+01   -.305E+02 0.352E+02 -.309E+01   -.114E+01 -.441E+00 -.640E+00   0.180E-03 -.127E-03 0.352E-03
   -.301E+02 0.279E+02 0.801E+00   0.288E+02 -.285E+02 -.936E+00   0.127E+01 0.581E+00 0.118E+00   0.158E-03 -.149E-03 -.340E-03
   -.183E+02 0.967E+01 0.893E+01   0.179E+02 -.105E+02 -.730E+01   0.383E+00 0.822E+00 -.161E+01   0.250E-03 0.138E-04 0.724E-03
   -.320E+02 0.287E+02 0.227E+01   0.308E+02 -.292E+02 -.182E+01   0.122E+01 0.451E+00 -.442E+00   0.221E-03 -.677E-04 0.536E-06
   0.123E+01 0.215E+01 -.744E+02   -.138E+01 -.244E+01 0.823E+02   0.149E+00 0.288E+00 -.784E+01   0.134E-04 -.229E-05 -.853E-05
   -.222E+01 -.104E+02 -.746E+02   0.303E+01 0.130E+02 0.822E+02   -.831E+00 -.266E+01 -.756E+01   0.145E-03 0.304E-03 -.458E-03
   -.681E-01 0.391E+00 -.752E+02   0.724E-01 -.449E+00 0.830E+02   -.629E-02 0.546E-01 -.785E+01   0.248E-05 -.296E-05 -.830E-05
   0.333E+00 0.857E+00 -.752E+02   -.379E+00 -.950E+00 0.831E+02   0.436E-01 0.901E-01 -.786E+01   0.734E-05 -.680E-05 -.943E-04
   -.857E+01 -.190E+02 0.398E+02   0.104E+02 0.239E+02 -.440E+02   -.177E+01 -.482E+01 0.419E+01   -.116E-04 -.175E-03 0.333E-03
   0.251E+00 0.119E+01 -.736E+02   -.268E+00 -.132E+01 0.814E+02   0.152E-01 0.125E+00 -.784E+01   0.715E-05 -.210E-05 0.800E-05
   0.105E+02 0.218E+02 -.682E+02   -.119E+02 -.249E+02 0.749E+02   0.149E+01 0.327E+01 -.685E+01   0.728E-04 0.831E-04 0.130E-03
 -----------------------------------------------------------------------------------------------
   -.330E+01 -.136E+02 -.131E+03   0.485E-12 0.711E-14 0.412E-12   0.331E+01 0.136E+02 0.131E+03   0.792E-03 -.821E-02 -.302E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84411      0.70564      0.42961        -0.000551     -0.003249      0.006359
      2.71256      0.62162      7.39532         0.018222      0.005188     -0.003142
      2.84822      0.68509     14.24891        -0.006374     -0.004649     -0.003888
      1.89901      7.54030      6.38067         0.003442     -0.010910      0.003331
      2.06497      7.56643     13.26696         0.012692      0.000674     -0.005709
      1.89722      7.55776     20.20868         0.004614     -0.004955      0.002528
      7.57032      2.12696      0.44359         0.000175      0.002231      0.007182
      7.68439      2.09051      7.40883        -0.011852      0.005168     -0.005353
      7.48716      2.12914     14.27622        -0.001613      0.004040      0.002341
     -2.67121      6.12878      6.35779        -0.010168      0.002421      0.008781
     -2.86572      6.22474     13.23622        -0.012771     -0.001320     -0.004846
     -2.71661      6.14323     20.19479        -0.003045      0.001813      0.003168
      3.95213      5.46404      0.42190        -0.006043     -0.006907      0.006223
      3.94425      5.37569      7.32597        -0.009956     -0.013865      0.004644
      3.92931      5.36197     14.21070        -0.008075     -0.018043     -0.015793
      0.83851      2.93286      6.42489        -0.006553      0.000328     -0.000291
      0.77383      2.74289     13.35278         0.012807      0.052197     -0.001213
      0.83806      2.89698     20.22628        -0.003986      0.004641      0.004587
      1.93288      7.61938      3.88567        -0.006444     -0.007010     -0.001452
      1.94593      7.55366     10.77801         0.004650     -0.004536     -0.006901
      1.92440      7.59056     17.70712        -0.003013     -0.006022     -0.002489
      2.93108      0.73842      2.93187        -0.001246     -0.004130      0.003732
      3.01628      0.72897      9.88252        -0.001806     -0.010534     -0.007859
      2.90251      0.68888     16.75072         0.008233     -0.012789     -0.008318
     -2.71229      6.16020      3.85838         0.000367     -0.002078      0.002245
     -2.73807      6.17236     10.74906        -0.009138     -0.000564     -0.008668
     -2.73655      6.15084     17.69191         0.002049      0.003037     -0.004037
      7.46764      2.16840      2.94292        -0.002022     -0.002860      0.004159
      7.34488      2.19371      9.88194         0.007388     -0.009316     -0.007858
      7.45795      2.15918     16.77468        -0.000981      0.008172     -0.008226
      0.83206      2.74016      3.92377        -0.001319     -0.001347      0.001730
      0.75086      2.43977     10.90761         0.013433      0.009347      0.012064
      0.81913      2.80790     17.72788        -0.006190     -0.005871     -0.002857
      3.96845      5.43472      2.92397        -0.000330      0.004762      0.002467
      3.96732      5.42138      9.83780         0.000239     -0.019001     -0.001475
      3.95178      5.45007     16.72117        -0.011886      0.012074     -0.025198
     -0.83143      4.04022      1.69737         0.000218      0.001534      0.003312
     -0.83555      4.03038      8.69617         0.010376     -0.005619      0.001137
     -0.86075      4.02521     15.50850         0.010522      0.016575      0.005214
      5.63752      4.26724      5.10180         0.007123      0.004832     -0.000994
      5.66207      4.20986     12.00205         0.015987     -0.004693     -0.005234
      5.62329      4.25582     18.94084         0.009593      0.011217     -0.001808
      1.72108      5.54272      1.68262        -0.007350     -0.001256      0.000265
      1.72108      5.56484      8.59863        -0.009889     -0.005231      0.000895
      1.70843      5.51211     15.48198        -0.018393     -0.002453     -0.006580
      3.06757      2.74628      5.15082        -0.011490      0.003441     -0.002495
      3.02887      2.64228     12.07177        -0.008615     -0.005317      0.004874
      3.06859      2.75404     18.94979        -0.016024      0.002039      0.003102
     -0.84808      7.01086      1.65887        -0.000773     -0.008813     -0.000599
     -0.82308      7.00197      8.57349         0.008071     -0.012984     -0.010753
     -0.86212      6.97371     15.46460         0.003722     -0.021255     -0.006780
      5.67311      1.30833      5.17367        -0.001271     -0.019191     -0.000786
      5.66397      1.24885     12.06690         0.001320     -0.016538      0.000980
      5.64497      1.28643     18.96707         0.001902     -0.015893      0.005184
      5.04002      1.04933      1.62075        -0.004376     -0.005162      0.000075
      4.99864      1.06486      8.41872         0.003082     -0.007021      0.005953
      5.02869      1.01479     15.45404        -0.007078     -0.010485     -0.003307
     -0.24235      7.27534      5.11814        -0.009112     -0.010075      0.002752
     -0.13898      7.18388     12.11751         0.002301     -0.012722      0.003350
     -0.24348      7.24737     18.93462        -0.004507     -0.007653      0.005368
      6.16121      3.85136      1.62779        -0.000554     -0.000983      0.002691
      6.16437      3.84468      8.45716         0.002248     -0.003291      0.008361
      6.13151      3.85697     15.47794         0.001319     -0.002344      0.006449
     -1.35155      4.42946      5.08914         0.002447     -0.002733      0.005815
     -1.37455      4.54386     12.08004         0.004416      0.002548     -0.008793
     -1.36836      4.44361     18.93394         0.004173     -0.002175      0.001487
      3.16382      3.42046      1.66460        -0.001331      0.001882      0.005289
      3.09442      3.39779      8.63397        -0.007257     -0.001535     -0.001108
      3.14552      3.38543     15.52566         0.000249      0.005079      0.011651
      1.62289      4.86602      5.05117        -0.004335      0.004941     -0.006129
      1.53328      4.68335     11.92306         0.012076      0.004204     -0.039557
      1.62874      4.87766     18.90827        -0.001537      0.002984     -0.004208
      0.01308      0.01351      1.90539        -0.001349     -0.001864     -0.003782
      4.72082      8.18139      8.82115        -0.037619     -0.079001      0.161092
      4.76800      8.27638     15.74242         0.001313      0.000172      0.011483
      0.00769     -0.00713      5.37736        -0.005126     -0.004975      0.005759
      9.60890      0.14137     12.05319         0.024494      0.082276     -0.002925
      0.00599      0.01090     19.16712        -0.000479     -0.000514     -0.005663
      1.20474      2.08426      1.67399        -0.000013     -0.002648     -0.001203
      1.12669      1.99802      8.55658         0.006051      0.007598     -0.023259
      1.20248      2.05054     15.57610         0.004273     -0.004973      0.006552
      3.57761      6.20490      5.09198        -0.001402     -0.006213     -0.003750
      3.51337      6.03261     12.03222         0.014909      0.010035     -0.012619
      3.58532      6.20763     18.95329         0.002174     -0.003609     -0.002253
      7.17151      0.01493      1.66044        -0.001385     -0.000763     -0.000838
      7.11225      0.00929      8.51630         0.007223     -0.007748      0.000970
      7.16830      0.00370     15.53223         0.001097      0.001277      0.003678
      2.38978      0.01259      5.09137        -0.003315     -0.002414     -0.001020
      2.64870     -0.01362     12.03886        -0.005088     -0.006275     -0.000744
      2.40074      0.00396     18.96309        -0.000005      0.000208      0.001650
     -3.57160      6.21304      1.64945        -0.002767     -0.002401     -0.000446
     -3.53307      6.18747      8.48135        -0.029801     -0.003739      0.005904
      5.96030      6.21601     15.50907        -0.002379     -0.001540      0.001857
     -1.19016      2.06379      5.10956        -0.004459     -0.003061     -0.001558
      7.98614      2.29498     12.06495        -0.022870     -0.009071      0.001477
     -1.19219      2.08305     18.97424        -0.002879     -0.001819      0.002925
      0.03094      5.49536      6.82652        -0.004279     -0.005855     -0.003877
      0.02578      5.44780     13.82324         0.005581     -0.018750     -0.002320
      0.01871      5.51485     20.69178         0.000330     -0.005240      0.000812
      4.73724      2.85399      6.79164         0.000982     -0.009412     -0.003053
      4.73416      2.76983     13.80031        -0.001810     -0.000262      0.007434
      4.77233      2.78430     20.66755        -0.001813      0.001127     -0.000224
      4.80049      2.75220      3.38453        -0.000836     -0.005754      0.000690
      4.75745      2.71202     10.25186        -0.000527     -0.007931     -0.001019
      4.79262      2.74058     17.26191         0.000459     -0.009485      0.005265
     -0.00470      5.56192      3.36559        -0.004543     -0.000289     -0.002306
     -0.00665      5.59075     10.27123        -0.004333      0.003464     -0.005556
     -0.01139      5.52849     17.23522        -0.000735      0.001809      0.002230
      3.68681      0.26872      1.65965        -0.000282      0.008638     -0.007034
      3.67111      0.25270      8.55414         0.002833      0.015524     -0.010639
      3.67640      0.23315     15.48854         0.003042      0.020882      0.016922
      1.11588      8.04545      5.13526        -0.002914      0.017309     -0.010285
      1.19585      7.99832     12.06006         0.013400      0.013193      0.007909
      1.10972      8.02743     18.95921        -0.000685      0.019222      0.005001
      7.51276      3.06872      1.67830        -0.008954     -0.006481     -0.005631
      7.50715      3.06393      8.59842        -0.015195     -0.018858     -0.004337
      7.47635      3.06639     15.52132        -0.032544     -0.023834      0.022534
     -2.69552      5.22364      5.09581        -0.025244     -0.014799     -0.005652
     -2.75941      5.27992     12.01606        -0.018772     -0.017501     -0.003699
     -2.71990      5.22725     18.94427        -0.024728     -0.016684      0.001287
      3.16594      4.98312      1.67465         0.006018     -0.007650     -0.011047
      3.14649      4.96017      8.59332         0.002652     -0.033802     -0.014352
      3.15130      4.94718     15.49791         0.025890     -0.014422      0.015042
      1.62012      3.30550      5.13282         0.009751     -0.013902     -0.016746
      1.55593      3.12775     12.06999         0.023003      0.004387      0.023698
      1.62409      3.31655     18.95829         0.024471     -0.009037      0.005927
     -4.78692      8.22856      6.35521        -0.004399     -0.000978     -0.007259
      0.16630      0.49009     12.96638        -0.016076     -0.035677      0.021675
      0.00672      0.00372     20.14602        -0.002002     -0.003728      0.006679
      0.00770      0.00189      2.88354        -0.002208     -0.002235      0.004707
      0.33389      0.91343     11.44390         0.049275      0.120363      0.055924
      4.76625      8.26129     16.72233        -0.002393     -0.005426     -0.003607
      4.53185      7.76459      9.68988         0.116785      0.261149     -0.163423
 -----------------------------------------------------------------------------------
    total drift:                                0.005319      0.000444     -0.009311


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.63612458 eV

  energy  without entropy=     -941.63612458  energy(sigma->0) =     -941.63612458
 
 d Force = 0.5578109E-02[ 0.537E-02, 0.578E-02]  d Energy = 0.5584351E-02-0.624E-05
 d Force =-0.8550419E+00[-0.857E+00,-0.853E+00]  d Ewald  =-0.8550482E+00 0.630E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.67814     -4.07171     -0.21967
     -4.07171    -50.77145     -0.93361
     -0.21967     -0.93361    -48.92504
  FORCES: max atom, RMS     0.329462    0.039271
  FORCE total and by dimension    0.452891    0.261149
  Stress total and by dimension   85.883399   50.771452
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.990E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8830
 eigenvalue spectrum of G is  6.5923  1.1737


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61463.61 KBytes
  max/ min on nodes  :       5758.38       4787.78

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   10.40: real time   10.45


----------------------------------------- Iteration   71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.3942668E-02  (-0.4325283E-01)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8753670 magnetization 

 Broyden mixing:
  rms(total) = 0.17775E-01    rms(broyden)= 0.17697E-01
  rms(prec ) = 0.18185E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17314.67354794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98472810
  PAW double counting   =    101763.88506322  -101760.13568433
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.93840148
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64006718 eV

  energy without entropy =     -941.64006718  energy(sigma->0) =     -941.64006718


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9857378E-03  (-0.1246814E-02)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8749823 magnetization 

 Broyden mixing:
  rms(total) = 0.86493E-02    rms(broyden)= 0.86332E-02
  rms(prec ) = 0.89928E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0442
  1.0442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17314.96638668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00541715
  PAW double counting   =    101772.83202737  -101769.08550535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.66438066
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64105292 eV

  energy without entropy =     -941.64105292  energy(sigma->0) =     -941.64105292


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  5078
 total energy-change (2. order) : 0.1080324E-03  (-0.4501963E-04)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8750157 magnetization 

 Broyden mixing:
  rms(total) = 0.49042E-02    rms(broyden)= 0.49007E-02
  rms(prec ) = 0.50855E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  1.0389  1.8508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17315.00562162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00755979
  PAW double counting   =    101775.65886633  -101771.91607290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.62345174
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64094489 eV

  energy without entropy =     -941.64094489  energy(sigma->0) =     -941.64094489


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4553
 total energy-change (2. order) : 0.1724831E-04  (-0.1457130E-04)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8753513 magnetization 

 Broyden mixing:
  rms(total) = 0.14264E-02    rms(broyden)= 0.14252E-02
  rms(prec ) = 0.14806E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4523
  2.3375  1.0097  1.0097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17315.01416783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00721223
  PAW double counting   =    101778.56488310  -101774.82555284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.61107755
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64092764 eV

  energy without entropy =     -941.64092764  energy(sigma->0) =     -941.64092764


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5315
 total energy-change (2. order) : 0.1325214E-05  (-0.1940273E-05)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8752671 magnetization 

 Broyden mixing:
  rms(total) = 0.49758E-03    rms(broyden)= 0.49727E-03
  rms(prec ) = 0.52729E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4203
  2.4051  1.1829  1.1829  0.9103

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17315.03870126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00864331
  PAW double counting   =    101779.84371137  -101776.10600940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.58634558
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64092632 eV

  energy without entropy =     -941.64092632  energy(sigma->0) =     -941.64092632


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   71(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3394
 total energy-change (2. order) : 0.3246969E-06  (-0.4105282E-06)
 number of electron     863.9999981 magnetization 
 augmentation part      122.8752671 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49542.83062523
  -Hartree energ DENC   =    -17315.04182113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00882295
  PAW double counting   =    101780.17756462  -101776.44007716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.58319050
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64092599 eV

  energy without entropy =     -941.64092599  energy(sigma->0) =     -941.64092599


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2356       2 -71.5494       3 -71.5845       4 -71.3472       5 -71.8533
       6 -71.2553       7 -71.2239       8 -71.5197       9 -71.6527      10 -71.3522
      11 -71.7611      12 -71.2550      13 -71.2349      14 -71.5075      15 -71.6377
      16 -71.3294      17 -71.8362      18 -71.2594      19 -71.2904      20 -71.8446
      21 -71.3400      22 -71.2104      23 -71.6020      24 -71.4607      25 -71.3194
      26 -71.7813      27 -71.3292      28 -71.2031      29 -71.6673      30 -71.4819
      31 -71.2869      32 -72.1283      33 -71.3605      34 -71.2087      35 -71.6140
      36 -71.4692      37 -71.4496      38 -71.8086      39 -71.7880      40 -71.5575
      41 -72.0882      42 -71.5224      43 -71.4490      44 -71.7429      45 -71.8054
      46 -71.5659      47 -72.0419      48 -71.5294      49 -71.4599      50 -71.8037
      51 -71.7624      52 -71.5267      53 -72.1501      54 -71.5220      55 -71.4295
      56 -71.7768      57 -71.7229      58 -71.5142      59 -72.1958      60 -71.5051
      61 -71.4187      62 -71.7693      63 -71.7349      64 -71.5255      65 -72.1132
      66 -71.5048      67 -71.4261      68 -71.7192      69 -71.7532      70 -71.5321
      71 -72.1608      72 -71.5123      73 -70.9027      74 -71.2598      75 -71.1850
      76 -70.9939      77 -74.1170      78 -70.9722      79 -44.3089      80 -44.7917
      81 -44.5174      82 -44.4182      83 -45.2860      84 -44.4012      85 -44.3068
      86 -44.5875      87 -44.5853      88 -44.4128      89 -44.9832      90 -44.3690
      91 -44.3050      92 -44.6356      93 -44.6085      94 -44.4079      95 -45.1127
      96 -44.3691      97 -44.8669      98 -45.0785      99 -44.6485     100 -44.6768
     101 -45.0487     102 -44.5678     103 -44.6734     104 -45.1305     105 -44.7808
     106 -44.5765     107 -44.9958     108 -44.7416     109 -86.2677     110 -86.6113
     111 -86.5657     112 -86.3561     113 -86.9321     114 -86.3410     115 -86.2614
     116 -86.6226     117 -86.5914     118 -86.3697     119 -86.8630     120 -86.3389
     121 -86.2652     122 -86.5858     123 -86.5974     124 -86.3661     125 -86.9875
     126 -86.3492     127 -35.7043     128 -37.8929     129 -35.6851     130 -35.6328
     131 -37.0448     132 -35.8653     133 -36.1316
 
 
 
 E-fermi :   2.2745     XC(G=0): -10.0027     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4019      2.00000
      2     -36.2613      2.00000
      3     -36.2378      2.00000
      4     -36.1999      2.00000
      5     -36.1649      2.00000
      6     -36.1281      2.00000
      7     -36.1206      2.00000
      8     -35.9733      2.00000
      9     -35.9052      2.00000
     10     -35.8950      2.00000
     11     -35.8596      2.00000
     12     -35.8073      2.00000
     13     -35.7808      2.00000
     14     -35.7634      2.00000
     15     -35.7605      2.00000
     16     -35.7323      2.00000
     17     -35.7180      2.00000
     18     -35.7121      2.00000
     19     -35.6957      2.00000
     20     -35.6865      2.00000
     21     -35.6513      2.00000
     22     -35.5427      2.00000
     23     -35.5359      2.00000
     24     -35.5306      2.00000
     25     -35.5248      2.00000
     26     -35.4957      2.00000
     27     -35.4939      2.00000
     28     -35.4335      2.00000
     29     -35.4309      2.00000
     30     -35.4294      2.00000
     31     -18.9383      2.00000
     32     -18.6600      2.00000
     33     -18.5824      2.00000
     34     -18.4858      2.00000
     35     -18.3574      2.00000
     36     -18.3244      2.00000
     37     -18.3166      2.00000
     38     -18.2809      2.00000
     39     -18.2369      2.00000
     40     -18.2221      2.00000
     41     -18.0980      2.00000
     42     -18.0766      2.00000
     43     -18.0464      2.00000
     44     -18.0352      2.00000
     45     -18.0174      2.00000
     46     -18.0129      2.00000
     47     -17.9636      2.00000
     48     -17.8849      2.00000
     49     -17.8801      2.00000
     50     -17.6981      2.00000
     51     -17.6129      2.00000
     52     -17.5611      2.00000
     53     -17.5268      2.00000
     54     -17.5109      2.00000
     55     -17.4512      2.00000
     56     -17.4420      2.00000
     57     -17.4086      2.00000
     58     -17.3716      2.00000
     59     -17.3630      2.00000
     60     -17.3567      2.00000
     61     -17.3196      2.00000
     62     -17.2959      2.00000
     63     -17.2843      2.00000
     64     -17.2703      2.00000
     65     -17.2416      2.00000
     66     -17.2160      2.00000
     67     -17.2054      2.00000
     68     -17.1928      2.00000
     69     -17.1921      2.00000
     70     -17.1728      2.00000
     71     -17.1599      2.00000
     72     -17.1374      2.00000
     73     -17.1097      2.00000
     74     -17.1021      2.00000
     75     -17.0783      2.00000
     76     -17.0675      2.00000
     77     -17.0581      2.00000
     78     -17.0511      2.00000
     79     -17.0487      2.00000
     80     -17.0414      2.00000
     81     -17.0204      2.00000
     82     -17.0083      2.00000
     83     -17.0071      2.00000
     84     -16.9972      2.00000
     85     -16.9764      2.00000
     86     -16.9676      2.00000
     87     -16.9592      2.00000
     88     -16.9495      2.00000
     89     -16.9431      2.00000
     90     -16.9392      2.00000
     91     -16.9148      2.00000
     92     -16.9024      2.00000
     93     -16.8990      2.00000
     94     -16.8877      2.00000
     95     -16.8808      2.00000
     96     -16.8711      2.00000
     97     -16.8593      2.00000
     98     -16.8527      2.00000
     99     -16.8365      2.00000
    100     -16.8297      2.00000
    101     -16.8277      2.00000
    102     -16.8193      2.00000
    103     -16.8155      2.00000
    104     -16.7933      2.00000
    105     -16.7763      2.00000
    106     -16.7732      2.00000
    107     -16.7638      2.00000
    108     -16.7590      2.00000
    109     -16.7564      2.00000
    110     -16.7373      2.00000
    111     -16.7271      2.00000
    112     -16.7109      2.00000
    113     -16.6967      2.00000
    114     -16.6902      2.00000
    115     -16.6878      2.00000
    116     -16.6781      2.00000
    117     -16.6735      2.00000
    118     -16.6707      2.00000
    119     -16.6627      2.00000
    120     -16.6558      2.00000
    121     -16.6392      2.00000
    122     -16.6309      2.00000
    123     -16.6004      2.00000
    124     -16.5960      2.00000
    125     -16.5739      2.00000
    126     -16.5688      2.00000
    127     -16.5578      2.00000
    128     -16.5552      2.00000
    129     -16.5470      2.00000
    130     -16.5399      2.00000
    131     -16.5371      2.00000
    132     -16.4663      2.00000
    133     -16.4614      2.00000
    134     -16.4439      2.00000
    135     -16.4278      2.00000
    136     -16.4244      2.00000
    137     -16.3990      2.00000
    138     -16.3462      2.00000
    139     -16.3405      2.00000
    140     -15.7989      2.00000
    141     -15.7358      2.00000
    142     -15.7097      2.00000
    143     -15.6939      2.00000
    144     -15.5916      2.00000
    145     -15.5323      2.00000
    146     -15.4994      2.00000
    147     -15.4859      2.00000
    148     -15.4240      2.00000
    149     -15.4151      2.00000
    150     -15.3942      2.00000
    151     -15.3818      2.00000
    152     -15.3728      2.00000
    153     -15.3655      2.00000
    154     -15.3538      2.00000
    155     -15.3062      2.00000
    156     -15.2771      2.00000
    157     -15.2731      2.00000
    158     -15.2346      2.00000
    159     -15.2258      2.00000
    160     -15.1975      2.00000
    161     -15.1972      2.00000
    162     -15.1858      2.00000
    163     -15.1780      2.00000
    164     -15.1732      2.00000
    165     -15.1610      2.00000
    166     -15.1519      2.00000
    167     -15.1425      2.00000
    168     -15.1300      2.00000
    169     -15.1217      2.00000
    170     -15.0910      2.00000
    171     -15.0838      2.00000
    172     -15.0675      2.00000
    173     -15.0588      2.00000
    174     -15.0556      2.00000
    175     -15.0248      2.00000
    176     -14.9822      2.00000
    177     -14.9762      2.00000
    178     -14.9679      2.00000
    179     -14.9587      2.00000
    180     -14.9528      2.00000
    181     -14.9449      2.00000
    182     -14.9365      2.00000
    183     -14.9322      2.00000
    184     -14.9289      2.00000
    185     -14.8926      2.00000
    186     -14.8538      2.00000
    187     -14.8525      2.00000
    188     -14.8377      2.00000
    189     -14.8326      2.00000
    190     -14.8293      2.00000
    191     -14.8100      2.00000
    192     -14.7587      2.00000
    193     -14.7543      2.00000
    194     -14.7417      2.00000
    195     -14.7282      2.00000
    196     -14.5646      2.00000
    197     -14.5383      2.00000
    198     -14.4512      2.00000
    199      -6.5432      2.00000
    200      -5.5357      2.00000
    201      -5.2982      2.00000
    202      -5.2245      2.00000
    203      -5.1607      2.00000
    204      -5.1194      2.00000
    205      -4.9824      2.00000
    206      -4.9517      2.00000
    207      -4.9423      2.00000
    208      -4.9248      2.00000
    209      -4.9101      2.00000
    210      -4.8145      2.00000
    211      -4.7362      2.00000
    212      -4.7297      2.00000
    213      -4.6802      2.00000
    214      -4.6699      2.00000
    215      -4.6426      2.00000
    216      -4.5878      2.00000
    217      -4.5850      2.00000
    218      -3.6474      2.00000
    219      -3.3718      2.00000
    220      -3.3302      2.00000
    221      -3.2302      2.00000
    222      -3.1822      2.00000
    223      -3.0896      2.00000
    224      -3.0828      2.00000
    225      -3.0716      2.00000
    226      -3.0539      2.00000
    227      -3.0251      2.00000
    228      -3.0166      2.00000
    229      -2.9705      2.00000
    230      -2.9361      2.00000
    231      -2.9144      2.00000
    232      -2.9000      2.00000
    233      -2.8741      2.00000
    234      -2.8488      2.00000
    235      -2.8411      2.00000
    236      -2.8357      2.00000
    237      -2.8205      2.00000
    238      -2.8132      2.00000
    239      -2.7886      2.00000
    240      -2.7846      2.00000
    241      -2.7585      2.00000
    242      -2.7452      2.00000
    243      -2.7293      2.00000
    244      -2.7155      2.00000
    245      -2.6638      2.00000
    246      -2.6612      2.00000
    247      -2.6437      2.00000
    248      -2.6347      2.00000
    249      -2.6277      2.00000
    250      -2.6138      2.00000
    251      -2.6024      2.00000
    252      -2.5638      2.00000
    253      -2.5547      2.00000
    254      -2.5325      2.00000
    255      -2.5284      2.00000
    256      -2.5218      2.00000
    257      -2.4721      2.00000
    258      -2.4595      2.00000
    259      -2.4454      2.00000
    260      -2.4398      2.00000
    261      -2.3650      2.00000
    262      -2.3562      2.00000
    263      -2.3503      2.00000
    264      -2.3469      2.00000
    265      -2.3321      2.00000
    266      -2.3211      2.00000
    267      -2.2958      2.00000
    268      -2.2919      2.00000
    269      -2.2865      2.00000
    270      -2.2075      2.00000
    271      -2.1943      2.00000
    272      -2.1885      2.00000
    273      -2.1657      2.00000
    274      -2.1640      2.00000
    275      -2.0986      2.00000
    276      -1.9451      2.00000
    277      -1.6402      2.00000
    278      -1.5487      2.00000
    279      -1.3507      2.00000
    280      -1.2771      2.00000
    281      -1.1219      2.00000
    282      -1.0922      2.00000
    283      -1.0383      2.00000
    284      -1.0031      2.00000
    285      -0.9397      2.00000
    286      -0.9015      2.00000
    287      -0.8864      2.00000
    288      -0.8597      2.00000
    289      -0.8389      2.00000
    290      -0.8224      2.00000
    291      -0.7782      2.00000
    292      -0.7556      2.00000
    293      -0.7285      2.00000
    294      -0.7087      2.00000
    295      -0.6971      2.00000
    296      -0.6724      2.00000
    297      -0.6363      2.00000
    298      -0.6230      2.00000
    299      -0.6064      2.00000
    300      -0.5963      2.00000
    301      -0.5838      2.00000
    302      -0.5741      2.00000
    303      -0.5386      2.00000
    304      -0.5234      2.00000
    305      -0.5183      2.00000
    306      -0.5138      2.00000
    307      -0.4561      2.00000
    308      -0.4327      2.00000
    309      -0.4307      2.00000
    310      -0.4158      2.00000
    311      -0.4112      2.00000
    312      -0.3998      2.00000
    313      -0.3972      2.00000
    314      -0.3807      2.00000
    315      -0.3728      2.00000
    316      -0.3543      2.00000
    317      -0.3075      2.00000
    318      -0.2916      2.00000
    319      -0.2800      2.00000
    320      -0.2764      2.00000
    321      -0.2495      2.00000
    322      -0.2435      2.00000
    323      -0.2375      2.00000
    324      -0.2333      2.00000
    325      -0.1799      2.00000
    326      -0.1785      2.00000
    327      -0.1626      2.00000
    328      -0.1312      2.00000
    329      -0.1116      2.00000
    330      -0.1057      2.00000
    331      -0.0988      2.00000
    332      -0.0938      2.00000
    333      -0.0831      2.00000
    334      -0.0767      2.00000
    335      -0.0364      2.00000
    336      -0.0054      2.00000
    337       0.0052      2.00000
    338       0.0094      2.00000
    339       0.0883      2.00000
    340       0.1088      2.00000
    341       0.1117      2.00000
    342       0.1240      2.00000
    343       0.1416      2.00000
    344       0.1564      2.00000
    345       0.1939      2.00000
    346       0.2051      2.00000
    347       0.2193      2.00000
    348       0.2297      2.00000
    349       0.2524      2.00000
    350       0.2624      2.00000
    351       0.2717      2.00000
    352       0.2893      2.00000
    353       0.3047      2.00000
    354       0.3185      2.00000
    355       0.3698      2.00000
    356       0.3739      2.00000
    357       0.4008      2.00000
    358       0.4032      2.00000
    359       0.4164      2.00000
    360       0.4318      2.00000
    361       0.4451      2.00000
    362       0.4502      2.00000
    363       0.5180      2.00000
    364       0.5196      2.00000
    365       0.5711      2.00000
    366       0.6497      2.00000
    367       0.6518      2.00000
    368       0.7401      2.00000
    369       0.7770      2.00000
    370       0.8355      2.00000
    371       0.8662      2.00000
    372       0.8836      2.00000
    373       0.9085      2.00000
    374       0.9377      2.00000
    375       0.9690      2.00000
    376       0.9820      2.00000
    377       1.0046      2.00000
    378       1.0246      2.00000
    379       1.0330      2.00000
    380       1.0763      2.00000
    381       1.0998      2.00000
    382       1.1196      2.00000
    383       1.1353      2.00000
    384       1.1522      2.00000
    385       1.1559      2.00000
    386       1.1646      2.00000
    387       1.2117      2.00000
    388       1.2235      2.00000
    389       1.2353      2.00000
    390       1.2455      2.00000
    391       1.2556      2.00000
    392       1.2706      2.00000
    393       1.2809      2.00000
    394       1.2843      2.00000
    395       1.3283      2.00000
    396       1.3420      2.00000
    397       1.3777      2.00000
    398       1.3951      2.00000
    399       1.4228      2.00000
    400       1.4345      2.00000
    401       1.4428      2.00000
    402       1.4594      2.00000
    403       1.4673      2.00000
    404       1.4730      2.00000
    405       1.4798      2.00000
    406       1.4985      2.00000
    407       1.5055      2.00000
    408       1.5371      2.00000
    409       1.5619      2.00000
    410       1.5637      2.00000
    411       1.5766      2.00000
    412       1.5860      2.00000
    413       1.6010      2.00000
    414       1.6092      2.00000
    415       1.6478      2.00000
    416       1.6514      2.00000
    417       1.6638      2.00000
    418       1.6885      2.00000
    419       1.7138      2.00000
    420       1.7424      2.00000
    421       1.7517      2.00000
    422       1.7806      2.00000
    423       1.8035      2.00000
    424       1.8165      2.00000
    425       1.8304      2.00000
    426       1.8782      2.00000
    427       1.9125      2.00000
    428       1.9146      2.00000
    429       1.9224      2.00000
    430       1.9913      2.00000
    431       1.9937      2.00000
    432       2.0124      2.00000
    433       6.8323      0.00000
    434       7.6155      0.00000
    435       7.7432      0.00000
    436       8.0413      0.00000
    437       8.1330      0.00000
    438       8.1905      0.00000
    439       8.2082      0.00000
    440       8.3921      0.00000
    441       8.4614      0.00000
    442       8.5100      0.00000
    443       8.5347      0.00000
    444       8.5448      0.00000
    445       8.5536      0.00000
    446       8.5649      0.00000
    447       8.6019      0.00000
    448       8.6593      0.00000
    449       8.6782      0.00000
    450       8.6824      0.00000
    451       8.7192      0.00000
    452       8.7474      0.00000
    453       8.7605      0.00000
    454       8.7744      0.00000
    455       8.8414      0.00000
    456       8.8506      0.00000
    457       8.8532      0.00000
    458       8.8757      0.00000
    459       8.9098      0.00000
    460       8.9341      0.00000
    461       8.9400      0.00000
    462       8.9474      0.00000
    463       8.9548      0.00000
    464       8.9710      0.00000
    465       8.9865      0.00000
    466       9.0022      0.00000
    467       9.0356      0.00000
    468       9.0714      0.00000
    469       9.1142      0.00000
    470       9.1337      0.00000
    471       9.1466      0.00000
    472       9.1558      0.00000
    473       9.1747      0.00000
    474       9.2019      0.00000
    475       9.2157      0.00000
    476       9.2211      0.00000
    477       9.2604      0.00000
    478       9.2707      0.00000
    479       9.2846      0.00000
    480       9.2918      0.00000
    481       9.3109      0.00000
    482       9.3147      0.00000
    483       9.3351      0.00000
    484       9.3370      0.00000
    485       9.3672      0.00000
    486       9.3844      0.00000
    487       9.4043      0.00000
    488       9.4336      0.00000
    489       9.4410      0.00000
    490       9.4479      0.00000
    491       9.4631      0.00000
    492       9.4760      0.00000
    493       9.4934      0.00000
    494       9.4978      0.00000
    495       9.5147      0.00000
    496       9.5196      0.00000
    497       9.5359      0.00000
    498       9.5519      0.00000
    499       9.5861      0.00000
    500       9.5962      0.00000
    501       9.6010      0.00000
    502       9.6207      0.00000
    503       9.6289      0.00000
    504       9.6482      0.00000
    505       9.6603      0.00000
    506       9.6675      0.00000
    507       9.6770      0.00000
    508       9.6909      0.00000
    509       9.7083      0.00000
    510       9.7297      0.00000
    511       9.7415      0.00000
    512       9.7503      0.00000
    513       9.7650      0.00000
    514       9.7786      0.00000
    515       9.7960      0.00000
    516       9.8092      0.00000
    517       9.8135      0.00000
    518       9.8378      0.00000
    519       9.8544      0.00000
    520       9.8582      0.00000
    521       9.8738      0.00000
    522       9.8976      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4019      2.00000
      2     -36.2613      2.00000
      3     -36.2378      2.00000
      4     -36.1999      2.00000
      5     -36.1649      2.00000
      6     -36.1281      2.00000
      7     -36.1206      2.00000
      8     -35.9733      2.00000
      9     -35.9052      2.00000
     10     -35.8950      2.00000
     11     -35.8596      2.00000
     12     -35.8073      2.00000
     13     -35.7808      2.00000
     14     -35.7634      2.00000
     15     -35.7605      2.00000
     16     -35.7323      2.00000
     17     -35.7180      2.00000
     18     -35.7121      2.00000
     19     -35.6957      2.00000
     20     -35.6865      2.00000
     21     -35.6513      2.00000
     22     -35.5427      2.00000
     23     -35.5359      2.00000
     24     -35.5306      2.00000
     25     -35.5248      2.00000
     26     -35.4957      2.00000
     27     -35.4939      2.00000
     28     -35.4336      2.00000
     29     -35.4309      2.00000
     30     -35.4294      2.00000
     31     -18.9583      2.00000
     32     -18.6922      2.00000
     33     -18.5427      2.00000
     34     -18.4367      2.00000
     35     -18.3786      2.00000
     36     -18.3372      2.00000
     37     -18.3166      2.00000
     38     -18.2649      2.00000
     39     -18.2379      2.00000
     40     -18.1974      2.00000
     41     -18.1164      2.00000
     42     -18.1003      2.00000
     43     -18.0541      2.00000
     44     -18.0343      2.00000
     45     -18.0089      2.00000
     46     -17.9950      2.00000
     47     -17.9771      2.00000
     48     -17.9060      2.00000
     49     -17.8527      2.00000
     50     -17.6618      2.00000
     51     -17.6511      2.00000
     52     -17.5311      2.00000
     53     -17.5208      2.00000
     54     -17.5124      2.00000
     55     -17.4719      2.00000
     56     -17.4537      2.00000
     57     -17.3921      2.00000
     58     -17.3840      2.00000
     59     -17.3526      2.00000
     60     -17.3406      2.00000
     61     -17.3252      2.00000
     62     -17.3053      2.00000
     63     -17.2884      2.00000
     64     -17.2439      2.00000
     65     -17.2257      2.00000
     66     -17.2202      2.00000
     67     -17.2064      2.00000
     68     -17.1986      2.00000
     69     -17.1855      2.00000
     70     -17.1674      2.00000
     71     -17.1607      2.00000
     72     -17.1550      2.00000
     73     -17.1249      2.00000
     74     -17.1079      2.00000
     75     -17.0859      2.00000
     76     -17.0799      2.00000
     77     -17.0612      2.00000
     78     -17.0477      2.00000
     79     -17.0465      2.00000
     80     -17.0345      2.00000
     81     -17.0191      2.00000
     82     -17.0130      2.00000
     83     -17.0093      2.00000
     84     -16.9913      2.00000
     85     -16.9836      2.00000
     86     -16.9708      2.00000
     87     -16.9693      2.00000
     88     -16.9553      2.00000
     89     -16.9444      2.00000
     90     -16.9341      2.00000
     91     -16.9207      2.00000
     92     -16.9151      2.00000
     93     -16.9001      2.00000
     94     -16.8927      2.00000
     95     -16.8858      2.00000
     96     -16.8631      2.00000
     97     -16.8562      2.00000
     98     -16.8490      2.00000
     99     -16.8418      2.00000
    100     -16.8351      2.00000
    101     -16.8178      2.00000
    102     -16.8104      2.00000
    103     -16.8089      2.00000
    104     -16.7934      2.00000
    105     -16.7805      2.00000
    106     -16.7691      2.00000
    107     -16.7662      2.00000
    108     -16.7586      2.00000
    109     -16.7503      2.00000
    110     -16.7419      2.00000
    111     -16.7329      2.00000
    112     -16.7122      2.00000
    113     -16.7058      2.00000
    114     -16.7023      2.00000
    115     -16.6950      2.00000
    116     -16.6920      2.00000
    117     -16.6769      2.00000
    118     -16.6730      2.00000
    119     -16.6528      2.00000
    120     -16.6345      2.00000
    121     -16.6266      2.00000
    122     -16.6185      2.00000
    123     -16.5980      2.00000
    124     -16.5875      2.00000
    125     -16.5812      2.00000
    126     -16.5739      2.00000
    127     -16.5695      2.00000
    128     -16.5538      2.00000
    129     -16.5471      2.00000
    130     -16.5391      2.00000
    131     -16.5299      2.00000
    132     -16.4838      2.00000
    133     -16.4666      2.00000
    134     -16.4364      2.00000
    135     -16.4281      2.00000
    136     -16.4045      2.00000
    137     -16.3943      2.00000
    138     -16.3627      2.00000
    139     -16.3385      2.00000
    140     -15.7960      2.00000
    141     -15.7516      2.00000
    142     -15.7189      2.00000
    143     -15.6482      2.00000
    144     -15.5760      2.00000
    145     -15.5194      2.00000
    146     -15.5095      2.00000
    147     -15.4933      2.00000
    148     -15.4604      2.00000
    149     -15.4161      2.00000
    150     -15.3914      2.00000
    151     -15.3811      2.00000
    152     -15.3681      2.00000
    153     -15.3594      2.00000
    154     -15.3445      2.00000
    155     -15.3013      2.00000
    156     -15.2949      2.00000
    157     -15.2784      2.00000
    158     -15.2448      2.00000
    159     -15.2176      2.00000
    160     -15.2084      2.00000
    161     -15.2027      2.00000
    162     -15.1962      2.00000
    163     -15.1873      2.00000
    164     -15.1757      2.00000
    165     -15.1699      2.00000
    166     -15.1623      2.00000
    167     -15.1451      2.00000
    168     -15.1349      2.00000
    169     -15.1094      2.00000
    170     -15.0914      2.00000
    171     -15.0743      2.00000
    172     -15.0684      2.00000
    173     -15.0484      2.00000
    174     -15.0392      2.00000
    175     -15.0318      2.00000
    176     -15.0104      2.00000
    177     -15.0013      2.00000
    178     -14.9849      2.00000
    179     -14.9782      2.00000
    180     -14.9586      2.00000
    181     -14.9336      2.00000
    182     -14.9234      2.00000
    183     -14.9156      2.00000
    184     -14.8949      2.00000
    185     -14.8831      2.00000
    186     -14.8667      2.00000
    187     -14.8546      2.00000
    188     -14.8467      2.00000
    189     -14.8226      2.00000
    190     -14.8142      2.00000
    191     -14.7906      2.00000
    192     -14.7673      2.00000
    193     -14.7523      2.00000
    194     -14.7291      2.00000
    195     -14.7154      2.00000
    196     -14.5513      2.00000
    197     -14.5291      2.00000
    198     -14.4547      2.00000
    199      -6.5467      2.00000
    200      -5.4510      2.00000
    201      -5.3426      2.00000
    202      -5.2438      2.00000
    203      -5.0899      2.00000
    204      -5.0792      2.00000
    205      -4.9985      2.00000
    206      -4.9786      2.00000
    207      -4.9529      2.00000
    208      -4.9305      2.00000
    209      -4.8814      2.00000
    210      -4.8004      2.00000
    211      -4.7899      2.00000
    212      -4.7464      2.00000
    213      -4.7003      2.00000
    214      -4.6759      2.00000
    215      -4.6624      2.00000
    216      -4.6003      2.00000
    217      -4.5331      2.00000
    218      -3.7755      2.00000
    219      -3.4568      2.00000
    220      -3.3932      2.00000
    221      -3.2693      2.00000
    222      -3.2019      2.00000
    223      -3.1492      2.00000
    224      -3.1184      2.00000
    225      -3.1089      2.00000
    226      -3.0899      2.00000
    227      -3.0539      2.00000
    228      -3.0168      2.00000
    229      -2.9873      2.00000
    230      -2.9642      2.00000
    231      -2.9552      2.00000
    232      -2.9420      2.00000
    233      -2.9359      2.00000
    234      -2.9065      2.00000
    235      -2.8612      2.00000
    236      -2.8334      2.00000
    237      -2.7922      2.00000
    238      -2.7769      2.00000
    239      -2.7729      2.00000
    240      -2.7556      2.00000
    241      -2.7330      2.00000
    242      -2.7243      2.00000
    243      -2.7210      2.00000
    244      -2.7022      2.00000
    245      -2.6886      2.00000
    246      -2.6731      2.00000
    247      -2.6576      2.00000
    248      -2.6337      2.00000
    249      -2.6233      2.00000
    250      -2.5924      2.00000
    251      -2.5860      2.00000
    252      -2.5786      2.00000
    253      -2.5674      2.00000
    254      -2.5367      2.00000
    255      -2.5121      2.00000
    256      -2.4909      2.00000
    257      -2.4801      2.00000
    258      -2.4444      2.00000
    259      -2.4298      2.00000
    260      -2.4023      2.00000
    261      -2.3841      2.00000
    262      -2.3711      2.00000
    263      -2.3409      2.00000
    264      -2.3367      2.00000
    265      -2.2861      2.00000
    266      -2.2723      2.00000
    267      -2.2542      2.00000
    268      -2.2167      2.00000
    269      -2.2026      2.00000
    270      -2.1945      2.00000
    271      -2.1736      2.00000
    272      -2.1449      2.00000
    273      -2.1177      2.00000
    274      -2.0818      2.00000
    275      -2.0294      2.00000
    276      -1.9448      2.00000
    277      -1.6331      2.00000
    278      -1.5800      2.00000
    279      -1.2142      2.00000
    280      -1.1251      2.00000
    281      -1.0874      2.00000
    282      -1.0716      2.00000
    283      -0.9958      2.00000
    284      -0.9925      2.00000
    285      -0.9608      2.00000
    286      -0.8641      2.00000
    287      -0.8515      2.00000
    288      -0.8376      2.00000
    289      -0.8007      2.00000
    290      -0.7807      2.00000
    291      -0.7676      2.00000
    292      -0.7393      2.00000
    293      -0.7301      2.00000
    294      -0.7154      2.00000
    295      -0.6931      2.00000
    296      -0.6808      2.00000
    297      -0.6660      2.00000
    298      -0.6439      2.00000
    299      -0.6179      2.00000
    300      -0.6099      2.00000
    301      -0.5940      2.00000
    302      -0.5597      2.00000
    303      -0.5523      2.00000
    304      -0.5454      2.00000
    305      -0.5258      2.00000
    306      -0.4925      2.00000
    307      -0.4676      2.00000
    308      -0.4647      2.00000
    309      -0.4433      2.00000
    310      -0.4254      2.00000
    311      -0.3986      2.00000
    312      -0.3744      2.00000
    313      -0.3661      2.00000
    314      -0.3651      2.00000
    315      -0.3485      2.00000
    316      -0.3330      2.00000
    317      -0.3038      2.00000
    318      -0.3013      2.00000
    319      -0.2911      2.00000
    320      -0.2833      2.00000
    321      -0.2594      2.00000
    322      -0.2366      2.00000
    323      -0.2277      2.00000
    324      -0.2241      2.00000
    325      -0.2194      2.00000
    326      -0.1992      2.00000
    327      -0.1784      2.00000
    328      -0.1619      2.00000
    329      -0.1528      2.00000
    330      -0.1350      2.00000
    331      -0.1176      2.00000
    332      -0.1155      2.00000
    333      -0.0785      2.00000
    334      -0.0701      2.00000
    335      -0.0501      2.00000
    336      -0.0152      2.00000
    337       0.0066      2.00000
    338       0.0133      2.00000
    339       0.0344      2.00000
    340       0.0432      2.00000
    341       0.0650      2.00000
    342       0.0828      2.00000
    343       0.0906      2.00000
    344       0.1172      2.00000
    345       0.1515      2.00000
    346       0.1734      2.00000
    347       0.2025      2.00000
    348       0.2173      2.00000
    349       0.2337      2.00000
    350       0.2361      2.00000
    351       0.2597      2.00000
    352       0.2795      2.00000
    353       0.3059      2.00000
    354       0.3339      2.00000
    355       0.3463      2.00000
    356       0.3782      2.00000
    357       0.4131      2.00000
    358       0.4234      2.00000
    359       0.4630      2.00000
    360       0.4758      2.00000
    361       0.4893      2.00000
    362       0.5320      2.00000
    363       0.5489      2.00000
    364       0.5618      2.00000
    365       0.6522      2.00000
    366       0.6813      2.00000
    367       0.6942      2.00000
    368       0.7068      2.00000
    369       0.7216      2.00000
    370       0.7712      2.00000
    371       0.8344      2.00000
    372       0.8616      2.00000
    373       0.9112      2.00000
    374       0.9360      2.00000
    375       0.9781      2.00000
    376       1.0069      2.00000
    377       1.0471      2.00000
    378       1.0666      2.00000
    379       1.0836      2.00000
    380       1.0930      2.00000
    381       1.1044      2.00000
    382       1.1201      2.00000
    383       1.1553      2.00000
    384       1.1630      2.00000
    385       1.1967      2.00000
    386       1.2068      2.00000
    387       1.2238      2.00000
    388       1.2454      2.00000
    389       1.2542      2.00000
    390       1.2595      2.00000
    391       1.2755      2.00000
    392       1.2867      2.00000
    393       1.2907      2.00000
    394       1.3199      2.00000
    395       1.3364      2.00000
    396       1.3500      2.00000
    397       1.3684      2.00000
    398       1.3847      2.00000
    399       1.4004      2.00000
    400       1.4096      2.00000
    401       1.4181      2.00000
    402       1.4388      2.00000
    403       1.4459      2.00000
    404       1.4700      2.00000
    405       1.4768      2.00000
    406       1.4836      2.00000
    407       1.4921      2.00000
    408       1.5115      2.00000
    409       1.5151      2.00000
    410       1.5453      2.00000
    411       1.5536      2.00000
    412       1.5709      2.00000
    413       1.6024      2.00000
    414       1.6052      2.00000
    415       1.6161      2.00000
    416       1.6276      2.00000
    417       1.6418      2.00000
    418       1.6537      2.00000
    419       1.6958      2.00000
    420       1.7028      2.00000
    421       1.7168      2.00000
    422       1.7436      2.00000
    423       1.7682      2.00000
    424       1.7832      2.00000
    425       1.7964      2.00000
    426       1.8178      2.00000
    427       1.8353      2.00000
    428       1.8796      2.00000
    429       1.9350      2.00000
    430       1.9644      2.00000
    431       1.9928      2.00000
    432       2.0479      2.00000
    433       7.2774      0.00000
    434       7.9311      0.00000
    435       8.0037      0.00000
    436       8.0736      0.00000
    437       8.0825      0.00000
    438       8.1641      0.00000
    439       8.2251      0.00000
    440       8.3547      0.00000
    441       8.3827      0.00000
    442       8.4422      0.00000
    443       8.4625      0.00000
    444       8.5191      0.00000
    445       8.5659      0.00000
    446       8.5953      0.00000
    447       8.6005      0.00000
    448       8.6091      0.00000
    449       8.6490      0.00000
    450       8.6782      0.00000
    451       8.7093      0.00000
    452       8.7361      0.00000
    453       8.7739      0.00000
    454       8.7962      0.00000
    455       8.8193      0.00000
    456       8.8303      0.00000
    457       8.8629      0.00000
    458       8.8796      0.00000
    459       8.9008      0.00000
    460       8.9178      0.00000
    461       8.9394      0.00000
    462       8.9795      0.00000
    463       8.9989      0.00000
    464       9.0107      0.00000
    465       9.0220      0.00000
    466       9.0399      0.00000
    467       9.0709      0.00000
    468       9.0924      0.00000
    469       9.1004      0.00000
    470       9.1225      0.00000
    471       9.1496      0.00000
    472       9.1562      0.00000
    473       9.1825      0.00000
    474       9.1983      0.00000
    475       9.2070      0.00000
    476       9.2176      0.00000
    477       9.2267      0.00000
    478       9.2564      0.00000
    479       9.2603      0.00000
    480       9.2723      0.00000
    481       9.2997      0.00000
    482       9.3118      0.00000
    483       9.3215      0.00000
    484       9.3350      0.00000
    485       9.3654      0.00000
    486       9.3771      0.00000
    487       9.3924      0.00000
    488       9.4031      0.00000
    489       9.4109      0.00000
    490       9.4129      0.00000
    491       9.4287      0.00000
    492       9.4390      0.00000
    493       9.4658      0.00000
    494       9.4673      0.00000
    495       9.5012      0.00000
    496       9.5161      0.00000
    497       9.5261      0.00000
    498       9.5391      0.00000
    499       9.5554      0.00000
    500       9.5665      0.00000
    501       9.5759      0.00000
    502       9.5999      0.00000
    503       9.6051      0.00000
    504       9.6149      0.00000
    505       9.6208      0.00000
    506       9.6406      0.00000
    507       9.6540      0.00000
    508       9.6615      0.00000
    509       9.6740      0.00000
    510       9.6911      0.00000
    511       9.6966      0.00000
    512       9.7070      0.00000
    513       9.7109      0.00000
    514       9.7311      0.00000
    515       9.7689      0.00000
    516       9.7856      0.00000
    517       9.8056      0.00000
    518       9.8141      0.00000
    519       9.8312      0.00000
    520       9.8475      0.00000
    521       9.8507      0.00000
    522       9.8841      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4019      2.00000
      2     -36.2613      2.00000
      3     -36.2378      2.00000
      4     -36.1999      2.00000
      5     -36.1649      2.00000
      6     -36.1281      2.00000
      7     -36.1206      2.00000
      8     -35.9733      2.00000
      9     -35.9052      2.00000
     10     -35.8950      2.00000
     11     -35.8596      2.00000
     12     -35.8073      2.00000
     13     -35.7808      2.00000
     14     -35.7634      2.00000
     15     -35.7605      2.00000
     16     -35.7323      2.00000
     17     -35.7180      2.00000
     18     -35.7121      2.00000
     19     -35.6957      2.00000
     20     -35.6865      2.00000
     21     -35.6513      2.00000
     22     -35.5427      2.00000
     23     -35.5359      2.00000
     24     -35.5306      2.00000
     25     -35.5248      2.00000
     26     -35.4957      2.00000
     27     -35.4939      2.00000
     28     -35.4336      2.00000
     29     -35.4309      2.00000
     30     -35.4294      2.00000
     31     -18.9576      2.00000
     32     -18.6730      2.00000
     33     -18.5814      2.00000
     34     -18.4218      2.00000
     35     -18.3743      2.00000
     36     -18.3364      2.00000
     37     -18.3234      2.00000
     38     -18.2626      2.00000
     39     -18.2329      2.00000
     40     -18.2025      2.00000
     41     -18.1231      2.00000
     42     -18.1001      2.00000
     43     -18.0450      2.00000
     44     -18.0281      2.00000
     45     -18.0122      2.00000
     46     -17.9926      2.00000
     47     -17.9806      2.00000
     48     -17.9165      2.00000
     49     -17.8482      2.00000
     50     -17.6440      2.00000
     51     -17.6278      2.00000
     52     -17.5801      2.00000
     53     -17.5215      2.00000
     54     -17.4801      2.00000
     55     -17.4539      2.00000
     56     -17.4430      2.00000
     57     -17.4234      2.00000
     58     -17.3968      2.00000
     59     -17.3663      2.00000
     60     -17.3461      2.00000
     61     -17.3242      2.00000
     62     -17.3066      2.00000
     63     -17.2683      2.00000
     64     -17.2398      2.00000
     65     -17.2366      2.00000
     66     -17.2279      2.00000
     67     -17.2148      2.00000
     68     -17.1983      2.00000
     69     -17.1912      2.00000
     70     -17.1745      2.00000
     71     -17.1704      2.00000
     72     -17.1333      2.00000
     73     -17.1199      2.00000
     74     -17.1017      2.00000
     75     -17.0869      2.00000
     76     -17.0687      2.00000
     77     -17.0649      2.00000
     78     -17.0432      2.00000
     79     -17.0398      2.00000
     80     -17.0352      2.00000
     81     -17.0213      2.00000
     82     -17.0137      2.00000
     83     -17.0029      2.00000
     84     -16.9930      2.00000
     85     -16.9842      2.00000
     86     -16.9743      2.00000
     87     -16.9676      2.00000
     88     -16.9654      2.00000
     89     -16.9513      2.00000
     90     -16.9385      2.00000
     91     -16.9267      2.00000
     92     -16.9201      2.00000
     93     -16.8900      2.00000
     94     -16.8868      2.00000
     95     -16.8750      2.00000
     96     -16.8687      2.00000
     97     -16.8556      2.00000
     98     -16.8461      2.00000
     99     -16.8418      2.00000
    100     -16.8264      2.00000
    101     -16.8197      2.00000
    102     -16.8147      2.00000
    103     -16.7956      2.00000
    104     -16.7927      2.00000
    105     -16.7856      2.00000
    106     -16.7806      2.00000
    107     -16.7692      2.00000
    108     -16.7602      2.00000
    109     -16.7537      2.00000
    110     -16.7397      2.00000
    111     -16.7383      2.00000
    112     -16.7253      2.00000
    113     -16.7075      2.00000
    114     -16.6976      2.00000
    115     -16.6946      2.00000
    116     -16.6912      2.00000
    117     -16.6794      2.00000
    118     -16.6623      2.00000
    119     -16.6510      2.00000
    120     -16.6365      2.00000
    121     -16.6255      2.00000
    122     -16.6160      2.00000
    123     -16.5953      2.00000
    124     -16.5909      2.00000
    125     -16.5779      2.00000
    126     -16.5696      2.00000
    127     -16.5663      2.00000
    128     -16.5525      2.00000
    129     -16.5467      2.00000
    130     -16.5399      2.00000
    131     -16.5275      2.00000
    132     -16.4892      2.00000
    133     -16.4672      2.00000
    134     -16.4381      2.00000
    135     -16.4299      2.00000
    136     -16.4006      2.00000
    137     -16.3936      2.00000
    138     -16.3657      2.00000
    139     -16.3363      2.00000
    140     -15.7869      2.00000
    141     -15.7255      2.00000
    142     -15.7229      2.00000
    143     -15.6612      2.00000
    144     -15.5839      2.00000
    145     -15.5283      2.00000
    146     -15.5235      2.00000
    147     -15.5020      2.00000
    148     -15.4300      2.00000
    149     -15.4139      2.00000
    150     -15.3981      2.00000
    151     -15.3924      2.00000
    152     -15.3806      2.00000
    153     -15.3509      2.00000
    154     -15.3344      2.00000
    155     -15.3162      2.00000
    156     -15.2938      2.00000
    157     -15.2690      2.00000
    158     -15.2421      2.00000
    159     -15.2240      2.00000
    160     -15.2179      2.00000
    161     -15.1944      2.00000
    162     -15.1926      2.00000
    163     -15.1783      2.00000
    164     -15.1771      2.00000
    165     -15.1715      2.00000
    166     -15.1612      2.00000
    167     -15.1526      2.00000
    168     -15.1337      2.00000
    169     -15.1080      2.00000
    170     -15.0958      2.00000
    171     -15.0798      2.00000
    172     -15.0660      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0252      2.00000
    176     -15.0036      2.00000
    177     -14.9987      2.00000
    178     -14.9888      2.00000
    179     -14.9747      2.00000
    180     -14.9585      2.00000
    181     -14.9361      2.00000
    182     -14.9257      2.00000
    183     -14.9101      2.00000
    184     -14.8955      2.00000
    185     -14.8900      2.00000
    186     -14.8660      2.00000
    187     -14.8538      2.00000
    188     -14.8409      2.00000
    189     -14.8293      2.00000
    190     -14.8157      2.00000
    191     -14.7865      2.00000
    192     -14.7641      2.00000
    193     -14.7568      2.00000
    194     -14.7291      2.00000
    195     -14.7153      2.00000
    196     -14.5518      2.00000
    197     -14.5289      2.00000
    198     -14.4547      2.00000
    199      -6.5458      2.00000
    200      -5.4330      2.00000
    201      -5.3222      2.00000
    202      -5.2951      2.00000
    203      -5.0951      2.00000
    204      -5.0721      2.00000
    205      -4.9969      2.00000
    206      -4.9606      2.00000
    207      -4.9556      2.00000
    208      -4.9339      2.00000
    209      -4.8807      2.00000
    210      -4.7993      2.00000
    211      -4.7896      2.00000
    212      -4.7477      2.00000
    213      -4.6991      2.00000
    214      -4.6729      2.00000
    215      -4.6651      2.00000
    216      -4.6025      2.00000
    217      -4.5337      2.00000
    218      -3.7021      2.00000
    219      -3.5077      2.00000
    220      -3.3963      2.00000
    221      -3.2758      2.00000
    222      -3.2460      2.00000
    223      -3.1718      2.00000
    224      -3.1415      2.00000
    225      -3.0899      2.00000
    226      -3.0773      2.00000
    227      -3.0431      2.00000
    228      -3.0111      2.00000
    229      -2.9853      2.00000
    230      -2.9824      2.00000
    231      -2.9659      2.00000
    232      -2.9570      2.00000
    233      -2.9142      2.00000
    234      -2.8957      2.00000
    235      -2.8707      2.00000
    236      -2.8257      2.00000
    237      -2.8007      2.00000
    238      -2.7918      2.00000
    239      -2.7638      2.00000
    240      -2.7339      2.00000
    241      -2.7303      2.00000
    242      -2.7243      2.00000
    243      -2.7166      2.00000
    244      -2.7026      2.00000
    245      -2.6960      2.00000
    246      -2.6842      2.00000
    247      -2.6546      2.00000
    248      -2.6457      2.00000
    249      -2.6196      2.00000
    250      -2.5924      2.00000
    251      -2.5899      2.00000
    252      -2.5615      2.00000
    253      -2.5551      2.00000
    254      -2.5401      2.00000
    255      -2.5126      2.00000
    256      -2.4962      2.00000
    257      -2.4749      2.00000
    258      -2.4434      2.00000
    259      -2.4324      2.00000
    260      -2.3915      2.00000
    261      -2.3860      2.00000
    262      -2.3738      2.00000
    263      -2.3395      2.00000
    264      -2.3303      2.00000
    265      -2.2991      2.00000
    266      -2.2770      2.00000
    267      -2.2417      2.00000
    268      -2.2141      2.00000
    269      -2.2050      2.00000
    270      -2.1777      2.00000
    271      -2.1748      2.00000
    272      -2.1405      2.00000
    273      -2.1202      2.00000
    274      -2.0842      2.00000
    275      -2.0281      2.00000
    276      -1.9455      2.00000
    277      -1.6330      2.00000
    278      -1.5411      2.00000
    279      -1.2138      2.00000
    280      -1.1583      2.00000
    281      -1.0989      2.00000
    282      -1.0811      2.00000
    283      -0.9984      2.00000
    284      -0.9765      2.00000
    285      -0.9447      2.00000
    286      -0.8902      2.00000
    287      -0.8553      2.00000
    288      -0.8365      2.00000
    289      -0.7972      2.00000
    290      -0.7861      2.00000
    291      -0.7601      2.00000
    292      -0.7375      2.00000
    293      -0.7303      2.00000
    294      -0.7254      2.00000
    295      -0.6886      2.00000
    296      -0.6706      2.00000
    297      -0.6571      2.00000
    298      -0.6498      2.00000
    299      -0.6310      2.00000
    300      -0.6187      2.00000
    301      -0.5942      2.00000
    302      -0.5643      2.00000
    303      -0.5476      2.00000
    304      -0.5396      2.00000
    305      -0.5341      2.00000
    306      -0.4948      2.00000
    307      -0.4781      2.00000
    308      -0.4564      2.00000
    309      -0.4495      2.00000
    310      -0.4227      2.00000
    311      -0.3910      2.00000
    312      -0.3887      2.00000
    313      -0.3784      2.00000
    314      -0.3606      2.00000
    315      -0.3395      2.00000
    316      -0.3216      2.00000
    317      -0.3087      2.00000
    318      -0.2977      2.00000
    319      -0.2850      2.00000
    320      -0.2728      2.00000
    321      -0.2650      2.00000
    322      -0.2451      2.00000
    323      -0.2335      2.00000
    324      -0.2254      2.00000
    325      -0.2080      2.00000
    326      -0.2058      2.00000
    327      -0.1752      2.00000
    328      -0.1576      2.00000
    329      -0.1508      2.00000
    330      -0.1380      2.00000
    331      -0.1147      2.00000
    332      -0.1061      2.00000
    333      -0.0801      2.00000
    334      -0.0679      2.00000
    335      -0.0370      2.00000
    336      -0.0116      2.00000
    337      -0.0034      2.00000
    338       0.0136      2.00000
    339       0.0291      2.00000
    340       0.0471      2.00000
    341       0.0668      2.00000
    342       0.0733      2.00000
    343       0.0776      2.00000
    344       0.1377      2.00000
    345       0.1583      2.00000
    346       0.1633      2.00000
    347       0.1989      2.00000
    348       0.2129      2.00000
    349       0.2286      2.00000
    350       0.2476      2.00000
    351       0.2554      2.00000
    352       0.2790      2.00000
    353       0.3094      2.00000
    354       0.3352      2.00000
    355       0.3403      2.00000
    356       0.3869      2.00000
    357       0.4055      2.00000
    358       0.4306      2.00000
    359       0.4506      2.00000
    360       0.4821      2.00000
    361       0.4907      2.00000
    362       0.5184      2.00000
    363       0.5505      2.00000
    364       0.5633      2.00000
    365       0.6482      2.00000
    366       0.6830      2.00000
    367       0.6968      2.00000
    368       0.7128      2.00000
    369       0.7259      2.00000
    370       0.7743      2.00000
    371       0.8569      2.00000
    372       0.8810      2.00000
    373       0.9179      2.00000
    374       0.9405      2.00000
    375       0.9739      2.00000
    376       1.0015      2.00000
    377       1.0352      2.00000
    378       1.0551      2.00000
    379       1.0709      2.00000
    380       1.0994      2.00000
    381       1.1111      2.00000
    382       1.1282      2.00000
    383       1.1502      2.00000
    384       1.1614      2.00000
    385       1.1788      2.00000
    386       1.2093      2.00000
    387       1.2295      2.00000
    388       1.2450      2.00000
    389       1.2499      2.00000
    390       1.2574      2.00000
    391       1.2702      2.00000
    392       1.2899      2.00000
    393       1.3035      2.00000
    394       1.3321      2.00000
    395       1.3365      2.00000
    396       1.3466      2.00000
    397       1.3725      2.00000
    398       1.3821      2.00000
    399       1.4002      2.00000
    400       1.4129      2.00000
    401       1.4187      2.00000
    402       1.4346      2.00000
    403       1.4430      2.00000
    404       1.4564      2.00000
    405       1.4686      2.00000
    406       1.4844      2.00000
    407       1.4940      2.00000
    408       1.5036      2.00000
    409       1.5202      2.00000
    410       1.5305      2.00000
    411       1.5565      2.00000
    412       1.5806      2.00000
    413       1.5900      2.00000
    414       1.6148      2.00000
    415       1.6179      2.00000
    416       1.6238      2.00000
    417       1.6416      2.00000
    418       1.6695      2.00000
    419       1.6890      2.00000
    420       1.7087      2.00000
    421       1.7236      2.00000
    422       1.7456      2.00000
    423       1.7600      2.00000
    424       1.7871      2.00000
    425       1.8030      2.00000
    426       1.8172      2.00000
    427       1.8345      2.00000
    428       1.8799      2.00000
    429       1.9330      2.00000
    430       1.9656      2.00000
    431       1.9931      2.00000
    432       2.0464      2.00000
    433       7.2887      0.00000
    434       7.8704      0.00000
    435       8.0172      0.00000
    436       8.0776      0.00000
    437       8.1141      0.00000
    438       8.1241      0.00000
    439       8.2759      0.00000
    440       8.3631      0.00000
    441       8.3717      0.00000
    442       8.4433      0.00000
    443       8.4628      0.00000
    444       8.5070      0.00000
    445       8.5219      0.00000
    446       8.5720      0.00000
    447       8.6213      0.00000
    448       8.6421      0.00000
    449       8.6669      0.00000
    450       8.6971      0.00000
    451       8.7454      0.00000
    452       8.7466      0.00000
    453       8.7584      0.00000
    454       8.7917      0.00000
    455       8.8186      0.00000
    456       8.8413      0.00000
    457       8.8814      0.00000
    458       8.8906      0.00000
    459       8.9093      0.00000
    460       8.9273      0.00000
    461       8.9394      0.00000
    462       8.9497      0.00000
    463       8.9734      0.00000
    464       9.0119      0.00000
    465       9.0305      0.00000
    466       9.0368      0.00000
    467       9.0629      0.00000
    468       9.0845      0.00000
    469       9.0964      0.00000
    470       9.1132      0.00000
    471       9.1365      0.00000
    472       9.1473      0.00000
    473       9.1605      0.00000
    474       9.1754      0.00000
    475       9.1948      0.00000
    476       9.2119      0.00000
    477       9.2258      0.00000
    478       9.2377      0.00000
    479       9.2675      0.00000
    480       9.2786      0.00000
    481       9.2986      0.00000
    482       9.3182      0.00000
    483       9.3237      0.00000
    484       9.3371      0.00000
    485       9.3546      0.00000
    486       9.3661      0.00000
    487       9.3742      0.00000
    488       9.3796      0.00000
    489       9.4020      0.00000
    490       9.4225      0.00000
    491       9.4395      0.00000
    492       9.4453      0.00000
    493       9.4589      0.00000
    494       9.4897      0.00000
    495       9.5095      0.00000
    496       9.5168      0.00000
    497       9.5312      0.00000
    498       9.5460      0.00000
    499       9.5529      0.00000
    500       9.5597      0.00000
    501       9.5779      0.00000
    502       9.5939      0.00000
    503       9.5997      0.00000
    504       9.6065      0.00000
    505       9.6260      0.00000
    506       9.6370      0.00000
    507       9.6497      0.00000
    508       9.6527      0.00000
    509       9.6784      0.00000
    510       9.6898      0.00000
    511       9.6968      0.00000
    512       9.7191      0.00000
    513       9.7196      0.00000
    514       9.7460      0.00000
    515       9.7515      0.00000
    516       9.7585      0.00000
    517       9.8107      0.00000
    518       9.8266      0.00000
    519       9.8400      0.00000
    520       9.8523      0.00000
    521       9.8628      0.00000
    522       9.8787      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4019      2.00000
      2     -36.2613      2.00000
      3     -36.2378      2.00000
      4     -36.1999      2.00000
      5     -36.1649      2.00000
      6     -36.1281      2.00000
      7     -36.1206      2.00000
      8     -35.9733      2.00000
      9     -35.9052      2.00000
     10     -35.8950      2.00000
     11     -35.8596      2.00000
     12     -35.8073      2.00000
     13     -35.7808      2.00000
     14     -35.7634      2.00000
     15     -35.7605      2.00000
     16     -35.7323      2.00000
     17     -35.7180      2.00000
     18     -35.7121      2.00000
     19     -35.6957      2.00000
     20     -35.6865      2.00000
     21     -35.6513      2.00000
     22     -35.5427      2.00000
     23     -35.5359      2.00000
     24     -35.5306      2.00000
     25     -35.5248      2.00000
     26     -35.4957      2.00000
     27     -35.4939      2.00000
     28     -35.4336      2.00000
     29     -35.4309      2.00000
     30     -35.4294      2.00000
     31     -18.9482      2.00000
     32     -18.6674      2.00000
     33     -18.5964      2.00000
     34     -18.4265      2.00000
     35     -18.3827      2.00000
     36     -18.3459      2.00000
     37     -18.2921      2.00000
     38     -18.2828      2.00000
     39     -18.2271      2.00000
     40     -18.2105      2.00000
     41     -18.1236      2.00000
     42     -18.0981      2.00000
     43     -18.0372      2.00000
     44     -18.0336      2.00000
     45     -18.0171      2.00000
     46     -18.0000      2.00000
     47     -17.9795      2.00000
     48     -17.9098      2.00000
     49     -17.8487      2.00000
     50     -17.6740      2.00000
     51     -17.5832      2.00000
     52     -17.5446      2.00000
     53     -17.5219      2.00000
     54     -17.5048      2.00000
     55     -17.4707      2.00000
     56     -17.4325      2.00000
     57     -17.4032      2.00000
     58     -17.3863      2.00000
     59     -17.3571      2.00000
     60     -17.3432      2.00000
     61     -17.3387      2.00000
     62     -17.3128      2.00000
     63     -17.2940      2.00000
     64     -17.2458      2.00000
     65     -17.2243      2.00000
     66     -17.2172      2.00000
     67     -17.2098      2.00000
     68     -17.1942      2.00000
     69     -17.1837      2.00000
     70     -17.1808      2.00000
     71     -17.1675      2.00000
     72     -17.1469      2.00000
     73     -17.1304      2.00000
     74     -17.1098      2.00000
     75     -17.0977      2.00000
     76     -17.0828      2.00000
     77     -17.0652      2.00000
     78     -17.0450      2.00000
     79     -17.0378      2.00000
     80     -17.0291      2.00000
     81     -17.0215      2.00000
     82     -17.0126      2.00000
     83     -16.9992      2.00000
     84     -16.9863      2.00000
     85     -16.9788      2.00000
     86     -16.9690      2.00000
     87     -16.9603      2.00000
     88     -16.9585      2.00000
     89     -16.9500      2.00000
     90     -16.9384      2.00000
     91     -16.9257      2.00000
     92     -16.9195      2.00000
     93     -16.9029      2.00000
     94     -16.8956      2.00000
     95     -16.8860      2.00000
     96     -16.8683      2.00000
     97     -16.8611      2.00000
     98     -16.8470      2.00000
     99     -16.8366      2.00000
    100     -16.8278      2.00000
    101     -16.8188      2.00000
    102     -16.8139      2.00000
    103     -16.7941      2.00000
    104     -16.7872      2.00000
    105     -16.7835      2.00000
    106     -16.7759      2.00000
    107     -16.7679      2.00000
    108     -16.7660      2.00000
    109     -16.7432      2.00000
    110     -16.7382      2.00000
    111     -16.7286      2.00000
    112     -16.7266      2.00000
    113     -16.7071      2.00000
    114     -16.7016      2.00000
    115     -16.6975      2.00000
    116     -16.6842      2.00000
    117     -16.6753      2.00000
    118     -16.6724      2.00000
    119     -16.6527      2.00000
    120     -16.6413      2.00000
    121     -16.6228      2.00000
    122     -16.6167      2.00000
    123     -16.5976      2.00000
    124     -16.5895      2.00000
    125     -16.5842      2.00000
    126     -16.5720      2.00000
    127     -16.5652      2.00000
    128     -16.5524      2.00000
    129     -16.5433      2.00000
    130     -16.5421      2.00000
    131     -16.5300      2.00000
    132     -16.4862      2.00000
    133     -16.4668      2.00000
    134     -16.4343      2.00000
    135     -16.4303      2.00000
    136     -16.3995      2.00000
    137     -16.3963      2.00000
    138     -16.3657      2.00000
    139     -16.3362      2.00000
    140     -15.8072      2.00000
    141     -15.7249      2.00000
    142     -15.7040      2.00000
    143     -15.6519      2.00000
    144     -15.5890      2.00000
    145     -15.5263      2.00000
    146     -15.5212      2.00000
    147     -15.4883      2.00000
    148     -15.4539      2.00000
    149     -15.4156      2.00000
    150     -15.4073      2.00000
    151     -15.3897      2.00000
    152     -15.3571      2.00000
    153     -15.3405      2.00000
    154     -15.3370      2.00000
    155     -15.3227      2.00000
    156     -15.2963      2.00000
    157     -15.2764      2.00000
    158     -15.2416      2.00000
    159     -15.2192      2.00000
    160     -15.2094      2.00000
    161     -15.2079      2.00000
    162     -15.1938      2.00000
    163     -15.1883      2.00000
    164     -15.1700      2.00000
    165     -15.1684      2.00000
    166     -15.1631      2.00000
    167     -15.1554      2.00000
    168     -15.1296      2.00000
    169     -15.1033      2.00000
    170     -15.0927      2.00000
    171     -15.0809      2.00000
    172     -15.0720      2.00000
    173     -15.0451      2.00000
    174     -15.0420      2.00000
    175     -15.0275      2.00000
    176     -15.0064      2.00000
    177     -14.9973      2.00000
    178     -14.9855      2.00000
    179     -14.9781      2.00000
    180     -14.9589      2.00000
    181     -14.9376      2.00000
    182     -14.9224      2.00000
    183     -14.9138      2.00000
    184     -14.8911      2.00000
    185     -14.8870      2.00000
    186     -14.8647      2.00000
    187     -14.8564      2.00000
    188     -14.8440      2.00000
    189     -14.8247      2.00000
    190     -14.8196      2.00000
    191     -14.7895      2.00000
    192     -14.7653      2.00000
    193     -14.7554      2.00000
    194     -14.7288      2.00000
    195     -14.7168      2.00000
    196     -14.5512      2.00000
    197     -14.5284      2.00000
    198     -14.4552      2.00000
    199      -6.5435      2.00000
    200      -5.4385      2.00000
    201      -5.3609      2.00000
    202      -5.2425      2.00000
    203      -5.0896      2.00000
    204      -5.0777      2.00000
    205      -4.9904      2.00000
    206      -4.9687      2.00000
    207      -4.9640      2.00000
    208      -4.9334      2.00000
    209      -4.8782      2.00000
    210      -4.7974      2.00000
    211      -4.7894      2.00000
    212      -4.7508      2.00000
    213      -4.7068      2.00000
    214      -4.6737      2.00000
    215      -4.6594      2.00000
    216      -4.5981      2.00000
    217      -4.5343      2.00000
    218      -3.6966      2.00000
    219      -3.4699      2.00000
    220      -3.3942      2.00000
    221      -3.2716      2.00000
    222      -3.2435      2.00000
    223      -3.1490      2.00000
    224      -3.1137      2.00000
    225      -3.0948      2.00000
    226      -3.0782      2.00000
    227      -3.0645      2.00000
    228      -3.0179      2.00000
    229      -2.9979      2.00000
    230      -2.9811      2.00000
    231      -2.9577      2.00000
    232      -2.9466      2.00000
    233      -2.9198      2.00000
    234      -2.9000      2.00000
    235      -2.8660      2.00000
    236      -2.8379      2.00000
    237      -2.8139      2.00000
    238      -2.7919      2.00000
    239      -2.7684      2.00000
    240      -2.7490      2.00000
    241      -2.7416      2.00000
    242      -2.7391      2.00000
    243      -2.7208      2.00000
    244      -2.7045      2.00000
    245      -2.6936      2.00000
    246      -2.6660      2.00000
    247      -2.6636      2.00000
    248      -2.6324      2.00000
    249      -2.6207      2.00000
    250      -2.5925      2.00000
    251      -2.5776      2.00000
    252      -2.5712      2.00000
    253      -2.5562      2.00000
    254      -2.5540      2.00000
    255      -2.5096      2.00000
    256      -2.4959      2.00000
    257      -2.4744      2.00000
    258      -2.4408      2.00000
    259      -2.4119      2.00000
    260      -2.4006      2.00000
    261      -2.3962      2.00000
    262      -2.3787      2.00000
    263      -2.3432      2.00000
    264      -2.3325      2.00000
    265      -2.3045      2.00000
    266      -2.2785      2.00000
    267      -2.2575      2.00000
    268      -2.2228      2.00000
    269      -2.2040      2.00000
    270      -2.1871      2.00000
    271      -2.1774      2.00000
    272      -2.1444      2.00000
    273      -2.1183      2.00000
    274      -2.0787      2.00000
    275      -2.0198      2.00000
    276      -1.9461      2.00000
    277      -1.6349      2.00000
    278      -1.5982      2.00000
    279      -1.2241      2.00000
    280      -1.1340      2.00000
    281      -1.0714      2.00000
    282      -1.0384      2.00000
    283      -1.0072      2.00000
    284      -0.9741      2.00000
    285      -0.9540      2.00000
    286      -0.8809      2.00000
    287      -0.8698      2.00000
    288      -0.8146      2.00000
    289      -0.8111      2.00000
    290      -0.7839      2.00000
    291      -0.7661      2.00000
    292      -0.7569      2.00000
    293      -0.7204      2.00000
    294      -0.7103      2.00000
    295      -0.7005      2.00000
    296      -0.6849      2.00000
    297      -0.6737      2.00000
    298      -0.6468      2.00000
    299      -0.6301      2.00000
    300      -0.6217      2.00000
    301      -0.6103      2.00000
    302      -0.5570      2.00000
    303      -0.5468      2.00000
    304      -0.5383      2.00000
    305      -0.5236      2.00000
    306      -0.4923      2.00000
    307      -0.4664      2.00000
    308      -0.4533      2.00000
    309      -0.4367      2.00000
    310      -0.4277      2.00000
    311      -0.3831      2.00000
    312      -0.3764      2.00000
    313      -0.3707      2.00000
    314      -0.3521      2.00000
    315      -0.3435      2.00000
    316      -0.3163      2.00000
    317      -0.3096      2.00000
    318      -0.2990      2.00000
    319      -0.2877      2.00000
    320      -0.2792      2.00000
    321      -0.2663      2.00000
    322      -0.2400      2.00000
    323      -0.2306      2.00000
    324      -0.2201      2.00000
    325      -0.2101      2.00000
    326      -0.2041      2.00000
    327      -0.1805      2.00000
    328      -0.1669      2.00000
    329      -0.1410      2.00000
    330      -0.1283      2.00000
    331      -0.1236      2.00000
    332      -0.1184      2.00000
    333      -0.0878      2.00000
    334      -0.0684      2.00000
    335      -0.0503      2.00000
    336      -0.0138      2.00000
    337       0.0070      2.00000
    338       0.0142      2.00000
    339       0.0358      2.00000
    340       0.0459      2.00000
    341       0.0723      2.00000
    342       0.0861      2.00000
    343       0.0927      2.00000
    344       0.1248      2.00000
    345       0.1556      2.00000
    346       0.1738      2.00000
    347       0.1976      2.00000
    348       0.2157      2.00000
    349       0.2225      2.00000
    350       0.2459      2.00000
    351       0.2532      2.00000
    352       0.2802      2.00000
    353       0.3062      2.00000
    354       0.3367      2.00000
    355       0.3504      2.00000
    356       0.3838      2.00000
    357       0.4080      2.00000
    358       0.4223      2.00000
    359       0.4522      2.00000
    360       0.4783      2.00000
    361       0.4949      2.00000
    362       0.5267      2.00000
    363       0.5510      2.00000
    364       0.5567      2.00000
    365       0.6496      2.00000
    366       0.6720      2.00000
    367       0.6811      2.00000
    368       0.7085      2.00000
    369       0.7246      2.00000
    370       0.8401      2.00000
    371       0.8582      2.00000
    372       0.8763      2.00000
    373       0.9205      2.00000
    374       0.9480      2.00000
    375       0.9593      2.00000
    376       1.0000      2.00000
    377       1.0244      2.00000
    378       1.0462      2.00000
    379       1.0562      2.00000
    380       1.0837      2.00000
    381       1.0951      2.00000
    382       1.1092      2.00000
    383       1.1539      2.00000
    384       1.1735      2.00000
    385       1.1993      2.00000
    386       1.2164      2.00000
    387       1.2241      2.00000
    388       1.2438      2.00000
    389       1.2512      2.00000
    390       1.2599      2.00000
    391       1.2707      2.00000
    392       1.2836      2.00000
    393       1.3015      2.00000
    394       1.3296      2.00000
    395       1.3391      2.00000
    396       1.3477      2.00000
    397       1.3716      2.00000
    398       1.3920      2.00000
    399       1.3998      2.00000
    400       1.4097      2.00000
    401       1.4188      2.00000
    402       1.4292      2.00000
    403       1.4360      2.00000
    404       1.4638      2.00000
    405       1.4745      2.00000
    406       1.4812      2.00000
    407       1.5091      2.00000
    408       1.5110      2.00000
    409       1.5239      2.00000
    410       1.5384      2.00000
    411       1.5572      2.00000
    412       1.5726      2.00000
    413       1.5996      2.00000
    414       1.6085      2.00000
    415       1.6159      2.00000
    416       1.6228      2.00000
    417       1.6473      2.00000
    418       1.6611      2.00000
    419       1.6937      2.00000
    420       1.7050      2.00000
    421       1.7155      2.00000
    422       1.7357      2.00000
    423       1.7666      2.00000
    424       1.7820      2.00000
    425       1.8021      2.00000
    426       1.8163      2.00000
    427       1.8391      2.00000
    428       1.8767      2.00000
    429       1.9355      2.00000
    430       1.9667      2.00000
    431       1.9924      2.00000
    432       2.0460      2.00000
    433       7.2282      0.00000
    434       7.9335      0.00000
    435       7.9911      0.00000
    436       8.0710      0.00000
    437       8.0893      0.00000
    438       8.1380      0.00000
    439       8.2698      0.00000
    440       8.3276      0.00000
    441       8.3906      0.00000
    442       8.4670      0.00000
    443       8.4888      0.00000
    444       8.5197      0.00000
    445       8.5645      0.00000
    446       8.5921      0.00000
    447       8.6038      0.00000
    448       8.6225      0.00000
    449       8.6614      0.00000
    450       8.6862      0.00000
    451       8.7115      0.00000
    452       8.7253      0.00000
    453       8.7509      0.00000
    454       8.8049      0.00000
    455       8.8201      0.00000
    456       8.8455      0.00000
    457       8.8554      0.00000
    458       8.8817      0.00000
    459       8.8941      0.00000
    460       8.9419      0.00000
    461       8.9657      0.00000
    462       8.9776      0.00000
    463       9.0001      0.00000
    464       9.0125      0.00000
    465       9.0254      0.00000
    466       9.0471      0.00000
    467       9.0512      0.00000
    468       9.0897      0.00000
    469       9.1037      0.00000
    470       9.1259      0.00000
    471       9.1402      0.00000
    472       9.1593      0.00000
    473       9.1868      0.00000
    474       9.1923      0.00000
    475       9.2159      0.00000
    476       9.2218      0.00000
    477       9.2308      0.00000
    478       9.2410      0.00000
    479       9.2455      0.00000
    480       9.2695      0.00000
    481       9.2845      0.00000
    482       9.2994      0.00000
    483       9.3276      0.00000
    484       9.3435      0.00000
    485       9.3608      0.00000
    486       9.3631      0.00000
    487       9.3663      0.00000
    488       9.3935      0.00000
    489       9.3985      0.00000
    490       9.4134      0.00000
    491       9.4178      0.00000
    492       9.4322      0.00000
    493       9.4701      0.00000
    494       9.4730      0.00000
    495       9.5004      0.00000
    496       9.5197      0.00000
    497       9.5386      0.00000
    498       9.5425      0.00000
    499       9.5670      0.00000
    500       9.5751      0.00000
    501       9.5819      0.00000
    502       9.5889      0.00000
    503       9.6031      0.00000
    504       9.6139      0.00000
    505       9.6293      0.00000
    506       9.6456      0.00000
    507       9.6585      0.00000
    508       9.6732      0.00000
    509       9.6898      0.00000
    510       9.7000      0.00000
    511       9.7053      0.00000
    512       9.7139      0.00000
    513       9.7249      0.00000
    514       9.7476      0.00000
    515       9.7557      0.00000
    516       9.7848      0.00000
    517       9.8025      0.00000
    518       9.8079      0.00000
    519       9.8284      0.00000
    520       9.8462      0.00000
    521       9.8678      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.332   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.271
 -0.030   0.038  10.230  -0.035  -0.027 -12.144   0.047   0.036
  0.082  -0.105  -0.035  10.332   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.271   0.036  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.263  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16946.75264-16762.59851-15833.94739    20.03576    -9.10667   -55.73089
  Hartree  5564.48490  5656.33655  6094.22057    10.68371     3.94757   -25.38662
  E(xc)   -4053.99496 -4053.30891 -4049.01054     0.15492    -0.25279    -0.13067
  Local   -1897.15405 -2155.06278 -3455.50641   -25.02046    -4.47354    74.26835
  n-local -2183.66500 -2183.13560 -2199.99876     0.82159     0.99593    -0.60106
  augment  1164.22956  1163.20738  1164.84704    -0.50751     0.45615     0.53661
  Kinetic 15140.33616 15120.06705 15066.90777   -10.16014     7.38166     6.77008
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.61255   -50.59133   -48.58424    -3.99212    -1.05169    -0.27421
  in kB     -47.53690   -49.47190   -47.50921    -3.90379    -1.02842    -0.26814
  external pressure =      -48.17 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.360E+01 0.998E+02   -.113E+03 0.603E+01 -.126E+03   0.177E+02 -.964E+01 0.266E+02   -.322E-03 -.251E-03 -.300E-03
   0.973E+02 0.213E+01 0.100E+03   -.118E+03 0.554E+01 -.127E+03   0.203E+02 -.767E+01 0.264E+02   0.568E-03 0.387E-03 -.455E-03
   0.106E+03 0.758E+01 0.893E+02   -.124E+03 0.259E+01 -.115E+03   0.178E+02 -.102E+02 0.257E+02   -.632E-03 -.495E-03 0.301E-03
   -.884E+02 0.435E+01 -.964E+02   0.105E+03 -.157E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.640E-04 -.309E-03 -.505E-03
   -.111E+03 0.364E+01 -.105E+03   0.130E+03 -.128E+02 0.133E+03   -.189E+02 0.920E+01 -.275E+02   0.942E-03 0.541E-03 0.540E-03
   -.894E+02 -.153E+01 -.101E+03   0.106E+03 -.899E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.156E-03 -.240E-03 -.575E-03
   -.502E+02 0.788E+02 0.997E+02   0.510E+02 -.986E+02 -.126E+03   -.847E+00 0.199E+02 0.265E+02   0.223E-03 -.571E-04 -.305E-03
   -.562E+02 0.766E+02 0.101E+03   0.602E+02 -.973E+02 -.128E+03   -.404E+01 0.207E+02 0.270E+02   -.445E-03 -.157E-04 -.471E-03
   -.613E+02 0.897E+02 0.844E+02   0.615E+02 -.110E+03 -.109E+03   -.201E+00 0.203E+02 0.249E+02   -.585E-04 -.647E-04 0.265E-03
   0.402E+02 -.730E+02 -.967E+02   -.389E+02 0.926E+02 0.123E+03   -.132E+01 -.196E+02 -.264E+02   -.632E-03 0.326E-04 -.463E-03
   0.676E+02 -.868E+02 -.105E+03   -.701E+02 0.107E+03 0.132E+03   0.257E+01 -.206E+02 -.276E+02   -.894E-03 0.235E-03 0.293E-03
   0.452E+02 -.748E+02 -.101E+03   -.447E+02 0.945E+02 0.129E+03   -.507E+00 -.197E+02 -.274E+02   -.205E-03 -.283E-04 -.642E-03
   -.419E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.991E+01 0.269E+02   -.174E-03 -.175E-03 -.330E-03
   -.359E+02 -.826E+02 0.991E+02   0.528E+02 0.917E+02 -.127E+03   -.169E+02 -.915E+01 0.277E+02   0.518E-05 -.351E-03 0.205E-03
   -.436E+02 -.919E+02 0.104E+03   0.606E+02 0.101E+03 -.130E+03   -.170E+02 -.883E+01 0.261E+02   -.225E-03 -.102E-02 0.130E-03
   0.398E+02 0.690E+02 -.106E+03   -.568E+02 -.766E+02 0.133E+03   0.170E+02 0.761E+01 -.274E+02   -.330E-03 -.292E-03 -.333E-03
   0.544E+02 0.691E+02 -.102E+03   -.723E+02 -.769E+02 0.130E+03   0.180E+02 0.787E+01 -.282E+02   0.976E-03 0.251E-02 -.413E-03
   0.413E+02 0.766E+02 -.102E+03   -.586E+02 -.854E+02 0.130E+03   0.173E+02 0.885E+01 -.279E+02   -.163E-03 0.315E-03 -.465E-03
   -.913E+02 -.486E+01 0.101E+03   0.109E+03 -.434E+01 -.128E+03   -.173E+02 0.919E+01 0.273E+02   -.247E-03 -.375E-03 -.482E-03
   -.995E+02 -.400E+00 0.989E+02   0.116E+03 -.920E+01 -.128E+03   -.164E+02 0.959E+01 0.288E+02   0.293E-03 0.363E-03 0.961E-03
   -.918E+02 -.684E+00 0.103E+03   0.109E+03 -.895E+01 -.129E+03   -.170E+02 0.962E+01 0.264E+02   -.148E-03 -.203E-03 -.695E-03
   0.855E+02 0.401E+00 -.102E+03   -.102E+03 0.102E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.138E-03 -.444E-03 -.837E-04
   0.870E+02 -.328E+00 -.894E+02   -.102E+03 0.112E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.603E-03 -.853E-03 0.568E-03
   0.848E+02 0.553E+01 -.102E+03   -.101E+03 0.442E+01 0.130E+03   0.164E+02 -.996E+01 -.281E+02   -.871E-04 -.579E-03 -.354E-03
   0.519E+02 -.785E+02 0.100E+03   -.520E+02 0.985E+02 -.128E+03   0.129E+00 -.200E+02 0.272E+02   -.436E-04 0.117E-03 -.132E-03
   0.587E+02 -.796E+02 0.100E+03   -.586E+02 0.992E+02 -.129E+03   -.139E+00 -.196E+02 0.283E+02   -.654E-03 0.327E-04 0.103E-02
   0.497E+02 -.788E+02 0.103E+03   -.496E+02 0.984E+02 -.130E+03   -.436E-01 -.196E+02 0.266E+02   -.296E-04 0.870E-04 -.652E-03
   -.445E+02 0.752E+02 -.102E+03   0.432E+02 -.945E+02 0.129E+03   0.138E+01 0.194E+02 -.272E+02   -.795E-05 -.130E-03 -.455E-04
   -.470E+02 0.805E+02 -.838E+02   0.437E+02 -.999E+02 0.109E+03   0.335E+01 0.193E+02 -.256E+02   0.726E-03 -.874E-03 0.766E-03
   -.495E+02 0.760E+02 -.100E+03   0.489E+02 -.958E+02 0.128E+03   0.638E+00 0.199E+02 -.281E+02   -.156E-03 -.262E-03 -.203E-03
   0.423E+02 0.838E+02 0.101E+03   -.592E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.269E+02   -.201E-03 -.296E-03 -.352E-03
   0.515E+02 0.630E+02 0.105E+03   -.672E+02 -.735E+02 -.131E+03   0.157E+02 0.104E+02 0.257E+02   0.987E-03 0.857E-04 0.270E-02
   0.458E+02 0.807E+02 0.990E+02   -.631E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.824E-04 -.386E-03 -.475E-03
   -.445E+02 -.762E+02 -.101E+03   0.621E+02 0.854E+02 0.128E+03   -.176E+02 -.920E+01 -.269E+02   -.531E-04 0.371E-03 -.302E-03
   -.498E+02 -.758E+02 -.103E+03   0.679E+02 0.850E+02 0.128E+03   -.181E+02 -.921E+01 -.253E+02   0.306E-03 -.593E-03 0.483E-04
   -.410E+02 -.829E+02 -.984E+02   0.586E+02 0.936E+02 0.126E+03   -.176E+02 -.107E+02 -.277E+02   -.113E-03 0.123E-02 -.126E-02
   -.652E+02 -.238E+02 -.216E+01   0.910E+02 0.429E+02 0.252E+01   -.258E+02 -.191E+02 -.356E+00   -.358E-03 -.197E-03 -.162E-03
   -.748E+02 -.256E+02 -.862E+01   0.101E+03 0.449E+02 0.101E+02   -.259E+02 -.192E+02 -.144E+01   -.145E-03 -.993E-03 0.580E-03
   -.657E+02 -.250E+02 0.333E-01   0.918E+02 0.440E+02 0.359E+00   -.261E+02 -.189E+02 -.388E+00   -.880E-03 -.110E-03 0.150E-03
   0.618E+02 0.246E+02 0.291E+01   -.877E+02 -.434E+02 -.336E+01   0.259E+02 0.188E+02 0.445E+00   -.145E-03 -.180E-03 -.425E-03
   0.762E+02 0.208E+02 0.172E+01   -.100E+03 -.421E+02 -.214E+01   0.239E+02 0.213E+02 0.412E+00   0.833E-03 -.614E-03 0.737E-03
   0.641E+02 0.227E+02 0.198E+01   -.898E+02 -.418E+02 -.193E+01   0.257E+02 0.191E+02 -.436E-01   -.334E-03 -.163E-04 -.823E-03
   0.524E+02 -.410E+02 -.223E+01   -.820E+02 0.538E+02 0.237E+01   0.295E+02 -.127E+02 -.147E+00   0.841E-04 -.238E-03 -.381E-03
   0.533E+02 -.345E+02 -.568E+01   -.827E+02 0.483E+02 0.543E+01   0.294E+02 -.138E+02 0.252E+00   0.259E-03 -.640E-03 0.520E-03
   0.511E+02 -.485E+02 0.346E+01   -.805E+02 0.615E+02 -.298E+01   0.293E+02 -.130E+02 -.491E+00   0.490E-03 -.722E-03 -.417E-03
   -.520E+02 0.472E+02 0.244E+01   0.811E+02 -.600E+02 -.296E+01   -.292E+02 0.128E+02 0.511E+00   -.470E-04 -.320E-03 -.539E-03
   -.609E+02 0.147E+02 0.439E+01   0.917E+02 -.253E+02 -.479E+01   -.308E+02 0.106E+02 0.403E+00   -.110E-02 -.425E-03 0.120E-02
   -.521E+02 0.425E+02 0.202E+01   0.815E+02 -.553E+02 -.209E+01   -.294E+02 0.128E+02 0.764E-01   0.173E-03 -.359E-03 -.558E-03
   0.112E+02 0.665E+02 0.319E+01   -.741E+01 -.983E+02 -.349E+01   -.376E+01 0.319E+02 0.305E+00   -.242E-03 0.543E-04 -.265E-03
   0.649E+01 0.694E+02 0.431E+01   -.169E+01 -.101E+03 -.483E+01   -.478E+01 0.317E+02 0.517E+00   0.160E-03 0.419E-03 -.241E-04
   0.962E+01 0.708E+02 0.732E+01   -.587E+01 -.103E+03 -.763E+01   -.374E+01 0.319E+02 0.299E+00   -.282E-03 0.305E-03 -.357E-03
   -.876E+01 -.703E+02 -.828E+01   0.530E+01 0.102E+03 0.912E+01   0.346E+01 -.321E+02 -.846E+00   -.219E-03 -.736E-04 -.351E-03
   0.107E+02 -.591E+02 -.352E+01   -.177E+02 0.904E+02 0.369E+01   0.704E+01 -.314E+02 -.176E+00   0.349E-03 0.700E-04 0.105E-02
   -.108E+02 -.658E+02 -.285E+01   0.705E+01 0.976E+02 0.341E+01   0.376E+01 -.318E+02 -.550E+00   -.731E-04 0.198E-03 -.552E-03
   -.859E+02 0.131E+02 0.439E+01   0.114E+03 0.168E+01 -.536E+01   -.285E+02 -.148E+02 0.971E+00   -.330E-04 -.227E-03 -.213E-03
   -.825E+02 0.454E+01 0.221E+02   0.110E+03 0.112E+02 -.257E+02   -.278E+02 -.157E+02 0.366E+01   0.104E-03 -.297E-03 0.670E-03
   -.872E+02 0.163E+02 0.307E+01   0.116E+03 -.133E+01 -.357E+01   -.285E+02 -.150E+02 0.492E+00   0.926E-04 -.208E-03 -.261E-03
   0.855E+02 -.136E+02 -.310E+01   -.114E+03 -.120E+01 0.288E+01   0.287E+02 0.148E+02 0.227E+00   -.364E-03 -.317E-03 -.221E-03
   0.641E+02 0.101E+02 -.170E+02   -.903E+02 -.266E+02 0.188E+02   0.263E+02 0.166E+02 -.185E+01   0.908E-04 -.403E-03 0.981E-03
   0.852E+02 -.123E+02 0.260E+01   -.114E+03 -.254E+01 -.283E+01   0.285E+02 0.148E+02 0.236E+00   0.226E-04 -.162E-03 -.381E-03
   0.322E+02 -.807E+02 0.486E+01   -.592E+02 0.979E+02 -.590E+01   0.270E+02 -.172E+02 0.104E+01   -.128E-03 0.147E-03 -.139E-03
   0.331E+02 -.752E+02 0.739E+01   -.603E+02 0.922E+02 -.103E+02   0.272E+02 -.170E+02 0.287E+01   0.730E-04 -.134E-03 0.880E-03
   0.322E+02 -.865E+02 0.466E+01   -.594E+02 0.104E+03 -.529E+01   0.273E+02 -.175E+02 0.633E+00   -.339E-03 -.996E-05 0.157E-03
   -.338E+02 0.834E+02 -.200E+01   0.609E+02 -.101E+03 0.157E+01   -.272E+02 0.176E+02 0.441E+00   -.237E-03 0.159E-04 -.244E-04
   -.544E+02 0.533E+02 -.232E+01   0.824E+02 -.670E+02 0.325E+01   -.280E+02 0.136E+02 -.944E+00   -.615E-04 0.126E-03 0.353E-03
   -.319E+02 0.801E+02 0.317E+00   0.590E+02 -.974E+02 -.285E+00   -.270E+02 0.173E+02 -.317E-01   -.224E-03 0.433E-04 -.483E-03
   0.552E+02 0.674E+02 -.247E+01   -.566E+02 -.994E+02 0.236E+01   0.140E+01 0.320E+02 0.118E+00   -.864E-04 -.745E-04 -.812E-04
   0.676E+02 0.703E+02 -.899E+01   -.704E+02 -.102E+03 0.945E+01   0.282E+01 0.322E+02 -.469E+00   -.450E-03 -.617E-03 0.443E-03
   0.559E+02 0.639E+02 -.420E+01   -.573E+02 -.960E+02 0.537E+01   0.142E+01 0.321E+02 -.117E+01   0.157E-03 -.461E-04 0.428E-03
   -.520E+02 -.670E+02 0.100E+02   0.534E+02 0.989E+02 -.121E+02   -.141E+01 -.319E+02 0.211E+01   -.257E-03 -.886E-04 -.806E-03
   -.433E+02 -.662E+02 0.175E+02   0.434E+02 0.978E+02 -.209E+02   -.791E-01 -.316E+02 0.339E+01   0.833E-04 -.200E-02 -.957E-03
   -.546E+02 -.686E+02 0.778E+01   0.560E+02 0.101E+03 -.876E+01   -.142E+01 -.321E+02 0.974E+00   -.321E-05 -.177E-03 -.777E-03
   -.112E+00 0.230E+00 0.304E+02   0.281E+00 0.187E+00 -.634E+02   -.170E+00 -.419E+00 0.329E+02   -.124E-04 -.115E-03 -.981E-04
   -.102E+02 -.219E+02 0.180E+02   0.165E+02 0.359E+02 -.475E+02   -.626E+01 -.140E+02 0.293E+02   -.569E-03 -.149E-02 0.580E-02
   0.224E+01 0.352E+01 0.493E+02   -.223E+01 -.316E+01 -.821E+02   -.165E-01 -.353E+00 0.328E+02   0.144E-03 -.663E-04 -.766E-05
   -.284E+00 -.936E+00 0.286E+02   0.888E+00 0.226E+01 -.613E+02   -.609E+00 -.133E+01 0.327E+02   -.888E-04 -.213E-03 -.343E-03
   0.379E+02 0.838E+02 -.431E+01   -.505E+02 -.119E+03 -.105E+02   0.126E+02 0.354E+02 0.147E+02   0.174E-02 0.467E-02 0.561E-03
   0.243E+00 0.261E+00 0.339E+02   -.248E+00 0.238E-01 -.668E+02   0.475E-02 -.285E+00 0.329E+02   0.307E-04 -.448E-04 -.586E-03
   0.106E+03 0.453E+02 0.276E+01   -.104E+03 -.462E+02 -.269E+01   -.191E+01 0.826E+00 -.690E-01   -.301E-03 0.138E-04 -.615E-03
   0.983E+02 0.321E+02 -.136E+02   -.964E+02 -.329E+02 0.128E+02   -.196E+01 0.813E+00 0.700E+00   -.726E-03 -.111E-02 0.178E-02
   0.113E+03 0.481E+02 0.185E+02   -.111E+03 -.489E+02 -.177E+02   -.184E+01 0.811E+00 -.817E+00   -.345E-03 -.327E-03 -.706E-03
   -.107E+03 -.477E+02 -.284E+01   0.105E+03 0.485E+02 0.241E+01   0.197E+01 -.767E+00 0.434E+00   0.170E-03 0.665E-03 -.601E-03
   -.110E+03 -.657E+02 -.680E+01   0.108E+03 0.648E+02 0.691E+01   0.270E+01 0.978E+00 -.130E+00   0.483E-03 0.769E-03 0.206E-02
   -.108E+03 -.467E+02 0.154E+02   0.106E+03 0.475E+02 -.149E+02   0.200E+01 -.778E+00 -.540E+00   -.108E-03 0.374E-03 -.135E-02
   -.965E+02 0.696E+02 0.403E+01   0.961E+02 -.675E+02 -.398E+01   0.342E+00 -.210E+01 -.453E-01   0.917E-04 -.259E-03 -.574E-03
   -.912E+02 0.615E+02 -.153E+02   0.910E+02 -.597E+02 0.141E+02   0.198E+00 -.176E+01 0.116E+01   0.538E-03 0.388E-03 0.109E-02
   -.984E+02 0.791E+02 0.262E+02   0.983E+02 -.770E+02 -.254E+02   0.108E+00 -.207E+01 -.804E+00   0.374E-03 -.413E-04 -.419E-03
   0.897E+02 -.724E+02 -.418E+00   -.895E+02 0.703E+02 0.208E+00   -.257E+00 0.212E+01 0.209E+00   -.334E-03 -.292E-03 -.385E-03
   0.111E+03 -.390E+02 -.475E+01   -.109E+03 0.372E+02 0.494E+01   -.255E+01 0.185E+01 -.188E+00   -.886E-03 -.277E-03 0.151E-02
   0.954E+02 -.698E+02 0.111E+02   -.951E+02 0.677E+02 -.106E+02   -.326E+00 0.211E+01 -.504E+00   -.215E-03 -.332E-03 -.141E-02
   -.109E+02 -.118E+03 0.505E+01   0.926E+01 0.117E+03 -.495E+01   0.162E+01 0.135E+01 -.106E+00   0.299E-03 0.242E-03 -.504E-03
   -.339E+01 -.110E+03 -.145E+02   0.208E+01 0.109E+03 0.137E+02   0.127E+01 0.146E+01 0.791E+00   0.698E-03 0.924E-03 0.113E-02
   -.760E+01 -.120E+03 0.312E+02   0.595E+01 0.119E+03 -.303E+02   0.165E+01 0.121E+01 -.917E+00   0.142E-03 0.552E-03 -.601E-03
   0.144E+02 0.112E+03 -.553E+01   -.127E+02 -.111E+03 0.509E+01   -.169E+01 -.129E+01 0.444E+00   0.323E-03 -.174E-03 -.399E-03
   -.425E+02 0.111E+03 -.418E+01   0.415E+02 -.108E+03 0.414E+01   0.101E+01 -.299E+01 0.462E-01   0.123E-02 -.159E-03 0.168E-02
   0.117E+02 0.117E+03 0.110E+02   -.101E+02 -.116E+03 -.105E+02   -.163E+01 -.131E+01 -.476E+00   0.370E-03 -.350E-05 -.129E-02
   0.370E+01 0.747E+01 -.676E+02   -.345E+01 -.740E+01 0.671E+02   -.257E+00 -.786E-01 0.482E+00   -.357E-03 0.169E-03 -.731E-04
   -.139E+02 -.203E+01 -.323E+02   0.135E+02 0.191E+01 0.332E+02   0.382E+00 0.106E+00 -.903E+00   -.532E-03 0.274E-03 0.970E-03
   0.224E+01 0.499E+00 -.474E+02   -.218E+01 -.495E+00 0.478E+02   -.661E-01 -.980E-02 -.394E+00   -.750E-04 0.631E-04 -.909E-03
   0.202E+01 0.147E+02 0.372E+02   -.189E+01 -.144E+02 -.380E+02   -.126E+00 -.338E+00 0.773E+00   0.301E-03 -.131E-03 -.823E-04
   0.343E+01 -.931E+01 0.675E+02   -.373E+01 0.934E+01 -.665E+02   0.301E+00 -.245E-01 -.960E+00   0.282E-03 -.164E-03 0.105E-02
   -.961E+00 -.640E+00 0.564E+02   0.958E+00 0.639E+00 -.563E+02   0.119E-02 0.117E-02 -.114E+00   0.280E-04 0.202E-04 -.901E-03
   0.467E+01 0.529E+00 -.612E+02   -.453E+01 -.545E+00 0.610E+02   -.140E+00 0.102E-01 0.203E+00   0.929E-04 0.144E-04 -.543E-03
   0.969E+01 -.201E+02 -.621E+02   -.998E+01 0.198E+02 0.614E+02   0.281E+00 0.275E+00 0.746E+00   0.433E-03 -.390E-03 0.187E-02
   0.366E+01 -.149E+01 -.384E+02   -.360E+01 0.147E+01 0.393E+02   -.589E-01 0.565E-02 -.883E+00   0.367E-04 0.695E-04 -.151E-02
   -.570E+01 0.389E+01 0.438E+02   0.565E+01 -.385E+01 -.443E+02   0.467E-01 -.373E-01 0.456E+00   -.132E-03 0.732E-04 -.574E-03
   -.125E+02 0.248E+02 0.319E+02   0.125E+02 -.246E+02 -.329E+02   -.114E-01 -.120E+00 0.961E+00   -.726E-03 0.890E-04 0.193E-02
   -.454E+01 -.144E+01 0.699E+02   0.442E+01 0.146E+01 -.694E+02   0.125E+00 -.248E-01 -.582E+00   -.115E-03 0.796E-04 -.130E-02
   0.103E+02 0.411E+02 0.143E+01   -.114E+02 -.403E+02 -.127E+01   0.101E+01 -.714E+00 -.163E+00   -.743E-04 -.325E-03 -.199E-03
   0.101E+02 0.357E+02 0.729E+01   -.112E+02 -.351E+02 -.724E+01   0.110E+01 -.580E+00 -.637E-01   -.190E-03 -.247E-03 0.602E-03
   0.852E+01 0.449E+02 0.808E+00   -.952E+01 -.441E+02 -.384E+00   0.997E+00 -.760E+00 -.401E+00   -.108E-03 -.345E-03 -.220E-03
   -.666E+01 -.432E+02 -.567E-01   0.765E+01 0.424E+02 -.105E+00   -.986E+00 0.880E+00 0.151E+00   0.780E-05 -.197E-03 -.220E-03
   -.196E+02 -.316E+02 -.516E+01   0.214E+02 0.305E+02 0.505E+01   -.184E+01 0.110E+01 0.121E+00   -.938E-04 0.681E-04 0.800E-03
   -.984E+01 -.411E+02 0.257E+01   0.109E+02 0.403E+02 -.217E+01   -.102E+01 0.841E+00 -.397E+00   0.249E-04 -.357E-03 -.674E-03
   -.410E+02 -.129E+02 0.137E+01   0.408E+02 0.116E+02 -.123E+01   0.140E+00 0.126E+01 -.143E+00   0.335E-03 0.160E-03 -.278E-03
   -.420E+02 -.146E+02 0.309E+01   0.418E+02 0.133E+02 -.353E+01   0.188E+00 0.124E+01 0.418E+00   0.325E-03 0.729E-04 0.613E-03
   -.439E+02 -.136E+02 0.111E-01   0.436E+02 0.125E+02 0.651E+00   0.264E+00 0.109E+01 -.633E+00   0.270E-03 0.149E-03 -.365E-03
   0.406E+02 0.142E+02 0.117E+01   -.403E+02 -.129E+02 -.115E+01   -.294E+00 -.128E+01 -.271E-01   0.245E-03 0.340E-03 -.220E-03
   0.486E+02 -.498E+00 -.110E+01   -.485E+02 0.265E+01 0.119E+01   -.752E-01 -.218E+01 -.917E-01   0.249E-03 0.421E-03 0.833E-03
   0.412E+02 0.125E+02 0.208E+01   -.410E+02 -.112E+02 -.175E+01   -.217E+00 -.135E+01 -.321E+00   0.274E-03 0.277E-03 -.637E-03
   0.313E+02 -.281E+02 -.334E+00   -.302E+02 0.286E+02 0.499E+00   -.110E+01 -.533E+00 -.172E+00   -.176E-03 0.210E-03 -.297E-03
   0.319E+02 -.268E+02 -.672E+01   -.311E+02 0.271E+02 0.633E+01   -.686E+00 -.292E+00 0.373E+00   0.128E-03 0.487E-03 0.558E-03
   0.315E+02 -.348E+02 0.374E+01   -.303E+02 0.352E+02 -.308E+01   -.110E+01 -.448E+00 -.629E+00   -.208E-03 0.200E-03 -.132E-03
   -.301E+02 0.280E+02 0.816E+00   0.289E+02 -.285E+02 -.954E+00   0.129E+01 0.574E+00 0.124E+00   -.263E-03 -.178E-04 -.243E-03
   -.184E+02 0.980E+01 0.881E+01   0.180E+02 -.106E+02 -.718E+01   0.403E+00 0.789E+00 -.164E+01   -.858E-03 -.515E-03 0.836E-03
   -.321E+02 0.288E+02 0.233E+01   0.309E+02 -.292E+02 -.188E+01   0.125E+01 0.438E+00 -.441E+00   -.338E-03 0.124E-03 -.608E-03
   0.122E+01 0.215E+01 -.744E+02   -.138E+01 -.244E+01 0.823E+02   0.149E+00 0.287E+00 -.784E+01   0.114E-04 -.114E-04 -.923E-05
   -.210E+01 -.101E+02 -.750E+02   0.291E+01 0.127E+02 0.826E+02   -.817E+00 -.263E+01 -.761E+01   0.671E-04 0.109E-03 -.282E-03
   -.629E-01 0.401E+00 -.752E+02   0.666E-01 -.461E+00 0.830E+02   -.566E-02 0.561E-01 -.785E+01   0.594E-05 -.159E-06 -.136E-03
   0.335E+00 0.858E+00 -.752E+02   -.381E+00 -.950E+00 0.831E+02   0.439E-01 0.903E-01 -.786E+01   0.100E-04 -.105E-04 -.693E-05
   -.857E+01 -.188E+02 0.394E+02   0.104E+02 0.237E+02 -.435E+02   -.177E+01 -.481E+01 0.415E+01   -.646E-04 -.262E-03 0.418E-03
   0.263E+00 0.121E+01 -.735E+02   -.282E+00 -.134E+01 0.814E+02   0.167E-01 0.128E+00 -.784E+01   0.139E-04 -.127E-04 -.151E-03
   0.105E+02 0.219E+02 -.693E+02   -.119E+02 -.251E+02 0.766E+02   0.150E+01 0.331E+01 -.709E+01   0.171E-03 0.296E-03 -.854E-04
 -----------------------------------------------------------------------------------------------
   -.341E+01 -.136E+02 -.131E+03   0.293E-12 -.163E-12 -.483E-12   0.342E+01 0.136E+02 0.131E+03   -.239E-02 -.578E-02 0.200E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84395      0.70560      0.42970        -0.000215     -0.005386      0.006781
      2.71332      0.62210      7.39480         0.021349      0.001199      0.001061
      2.84799      0.68492     14.24898        -0.004725     -0.008080     -0.000657
      1.89901      7.53993      6.38043         0.004666     -0.012237      0.007589
      2.06580      7.56656     13.26677         0.017030     -0.002216     -0.002541
      1.89741      7.55764     20.20868         0.005998     -0.007993      0.005015
      7.57027      2.12690      0.44373         0.001288      0.002593      0.006726
      7.68370      2.09055      7.40826        -0.011045      0.007380      0.001298
      7.48696      2.12926     14.27645         0.000922      0.006074      0.004168
     -2.67190      6.12864      6.35787        -0.009631      0.004904      0.013324
     -2.86654      6.22451     13.23586        -0.012342      0.000821     -0.004233
     -2.71690      6.14314     20.19479        -0.001235      0.003675      0.003823
      3.95201      5.46370      0.42188        -0.007008     -0.005611      0.004757
      3.94392      5.37491      7.32582        -0.013937     -0.013969      0.007850
      3.92891      5.36084     14.21002        -0.008756     -0.015487     -0.017677
      0.83838      2.93288      6.42452        -0.009338      0.000288      0.001772
      0.77451      2.74573     13.35302         0.000272      0.048186      0.030941
      0.83803      2.89723     20.22640        -0.007061      0.004782      0.007024
      1.93255      7.61910      3.88550        -0.006402     -0.008673     -0.002774
      1.94606      7.55359     10.77792         0.009588     -0.007670     -0.011794
      1.92413      7.59041     17.70721        -0.000910     -0.009192     -0.007398
      2.93106      0.73824      2.93196         0.000102     -0.006378      0.001089
      3.01614      0.72850      9.88212        -0.000492     -0.014003     -0.006128
      2.90266      0.68848     16.75093         0.013020     -0.017224     -0.017577
     -2.71238      6.16003      3.85845         0.001181     -0.001857      0.002004
     -2.73866      6.17210     10.74887        -0.008342      0.006413     -0.015264
     -2.73657      6.15076     17.69199         0.003936      0.007629     -0.010663
      7.46746      2.16827      2.94302        -0.001059     -0.001052      0.001878
      7.34521      2.19303      9.88161         0.007219     -0.011011     -0.004787
      7.45775      2.15904     16.77504         0.000872      0.013580     -0.016284
      0.83194      2.73993      3.92364        -0.004996     -0.002425     -0.003030
      0.75179      2.44043     10.90839         0.003432     -0.003724      0.005480
      0.81911      2.80763     17.72812        -0.009841     -0.006295     -0.007498
      3.96839      5.43488      2.92389        -0.003096      0.004464     -0.000209
      3.96724      5.42007      9.83744         0.000240     -0.018075      0.003082
      3.95167      5.45097     16.72056        -0.016717      0.010583     -0.031561
     -0.83173      4.04003      1.69751         0.010595      0.010429      0.003068
     -0.83551      4.02955      8.69616         0.019516      0.004155      0.001691
     -0.86130      4.02517     15.50889         0.026749      0.030081      0.004644
      5.63723      4.26692      5.10171         0.014246      0.010636     -0.001165
      5.66241      4.20902     12.00179         0.019861      0.001061     -0.004892
      5.62297      4.25573     18.94073         0.021139      0.020982     -0.002431
      1.72108      5.54249      1.68257        -0.018579      0.002623      0.000084
      1.72110      5.56424      8.59862        -0.026253      0.000454      0.000576
      1.70851      5.51158     15.48170        -0.039342      0.005248     -0.007196
      3.06752      2.74623      5.15064        -0.020155      0.006565     -0.002984
      3.02893      2.64179     12.07211        -0.001418     -0.003419      0.010312
      3.06868      2.75380     18.94997        -0.030575      0.007466      0.002729
     -0.84821      7.01086      1.65879         0.001797     -0.021322     -0.001008
     -0.82280      7.00202      8.57284         0.011382     -0.029669     -0.008691
     -0.86210      6.97361     15.46431         0.007350     -0.041823     -0.007365
      5.67290      1.30810      5.17360         0.000435     -0.029433     -0.001075
      5.66392      1.24861     12.06702         0.005766     -0.028247      0.000489
      5.64491      1.28645     18.96736         0.005049     -0.033271      0.004780
      5.03995      1.04923      1.62070        -0.006888     -0.008849      0.000056
      4.99902      1.06473      8.41899         0.003252     -0.010559      0.007048
      5.02871      1.01460     15.45394        -0.010788     -0.016087     -0.003681
     -0.24255      7.27509      5.11824        -0.010924     -0.013092      0.002407
     -0.13848      7.18348     12.11773         0.000556     -0.014862      0.004599
     -0.24345      7.24727     18.93497        -0.009290     -0.013097      0.004798
      6.16100      3.85130      1.62789         0.005128     -0.002974      0.002607
      6.16428      3.84447      8.45758         0.004362     -0.002771      0.009460
      6.13112      3.85688     15.47839         0.007624     -0.002692      0.005679
     -1.35181      4.42939      5.08942         0.005003     -0.002461      0.005465
     -1.37456      4.54397     12.07955         0.004861      0.003483     -0.006957
     -1.36858      4.44355     18.93407         0.010572     -0.003117      0.000266
      3.16381      3.42031      1.66484        -0.003340      0.005476      0.005211
      3.09404      3.39704      8.63385        -0.009128     -0.004540     -0.003283
      3.14571      3.38528     15.52647        -0.002729      0.005152      0.011336
      1.62272      4.86585      5.05078        -0.006257      0.009669     -0.006623
      1.53409      4.68323     11.92091         0.015959      0.036567     -0.031835
      1.62883      4.87750     18.90807        -0.003751      0.009902     -0.005009
      0.01300      0.01340      1.90541        -0.001345     -0.001635     -0.005007
      4.72063      8.18130      8.82240         0.034320      0.077861     -0.162322
      4.76806      8.27640     15.74267         0.001190      0.000378      0.008873
      0.00741     -0.00739      5.37730        -0.004804     -0.004280      0.006652
      9.61018      0.14570     12.05324         0.013882      0.050970     -0.054540
      0.00596      0.01086     19.16720        -0.000516     -0.000497     -0.009546
      1.20467      2.08414      1.67395         0.001523     -0.003718     -0.000599
      1.12690      1.99839      8.55535         0.006443      0.006100     -0.017206
      1.20261      2.05036     15.57635         0.006468     -0.005144      0.005523
      3.57741      6.20458      5.09182        -0.000095     -0.007564     -0.002904
      3.51416      6.03327     12.03136         0.015354      0.006569     -0.015373
      3.58534      6.20752     18.95314         0.004300     -0.005254     -0.001795
      7.17143      0.01480      1.66044        -0.001202      0.000907     -0.000099
      7.11263      0.00867      8.51646         0.005695     -0.006108     -0.001905
      7.16835      0.00358     15.53231         0.000937      0.003965      0.004875
      2.38961      0.01230      5.09136        -0.002648     -0.000802     -0.000843
      2.64839     -0.01415     12.03879        -0.001091     -0.002036     -0.001993
      2.40072      0.00381     18.96317         0.000130      0.002623      0.002631
     -3.57169      6.21294      1.64948        -0.004465     -0.003230      0.000205
     -3.53473      6.18723      8.48183        -0.031534     -0.006606      0.003395
      5.96034      6.21598     15.50902        -0.005164     -0.003511      0.002974
     -1.19033      2.06367      5.10952        -0.006303     -0.003212     -0.001600
      7.98493      2.29452     12.06499        -0.021387     -0.005192      0.000140
     -1.19220      2.08301     18.97440        -0.005191     -0.002765      0.003405
      0.03069      5.49503      6.82638        -0.003868     -0.006178     -0.004092
      0.02609      5.44671     13.82308         0.005574     -0.019211     -0.005657
      0.01871      5.51455     20.69180         0.000080     -0.005423      0.001673
      4.73731      2.85346      6.79156         0.000593     -0.009046     -0.002998
      4.73400      2.76982     13.80063        -0.002225     -0.000510      0.005471
      4.77223      2.78436     20.66765        -0.001789      0.001069     -0.000488
      4.80044      2.75187      3.38455        -0.001037     -0.005641      0.001081
      4.75740      2.71158     10.25183        -0.002772     -0.006867     -0.000954
      4.79263      2.74001     17.26213         0.000583     -0.009204      0.006008
     -0.00497      5.56192      3.36554        -0.004755     -0.000352     -0.001333
     -0.00689      5.59097     10.27095        -0.002946     -0.000169     -0.005776
     -0.01145      5.52857     17.23518        -0.000550      0.001598      0.004090
      3.68675      0.26839      1.65965        -0.002055      0.027886     -0.005456
      3.67154      0.25230      8.55394        -0.007557      0.039852     -0.016632
      3.67651      0.23249     15.48841        -0.004286      0.053731      0.022683
      1.11570      8.04495      5.13520        -0.003336      0.033213     -0.011163
      1.19638      7.99780     12.06005        -0.001904      0.034411      0.010266
      1.10973      8.02698     18.95938        -0.002922      0.046603      0.006961
      7.51278      3.06872      1.67839        -0.025799     -0.015339     -0.003466
      7.50711      3.06370      8.59844        -0.024698     -0.029998     -0.014835
      7.47632      3.06662     15.52161        -0.056351     -0.044172      0.029099
     -2.69572      5.22357      5.09598        -0.035311     -0.022905     -0.008670
     -2.75954      5.27982     12.01567        -0.023145     -0.033930      0.002609
     -2.71984      5.22735     18.94420        -0.044658     -0.031583      0.007624
      3.16568      4.98308      1.67465         0.021570     -0.015768     -0.008062
      3.14593      4.95932      8.59329         0.025201     -0.035239     -0.018838
      3.15093      4.94703     15.49758         0.054556     -0.021086      0.024046
      1.61986      3.30549      5.13243         0.026089     -0.020406     -0.013839
      1.55663      3.12879     12.07082         0.032044     -0.012563     -0.010286
      1.62385      3.31660     18.95834         0.046360     -0.020567      0.007921
     -4.78718      8.22848      6.35513        -0.004233     -0.000810     -0.008308
      0.16539      0.48813     12.96769        -0.008335     -0.012421      0.064873
      0.00661      0.00350     20.14602        -0.001987     -0.003827      0.010234
      0.00757      0.00175      2.88355        -0.002217     -0.002284      0.005585
      0.33681      0.92064     11.44684         0.049985      0.124116      0.062759
      4.76611      8.26097     16.72256        -0.002274     -0.005329     -0.003077
      4.53676      7.77562      9.68856         0.048123      0.108858      0.159311
 -----------------------------------------------------------------------------------
    total drift:                                0.005971      0.001094     -0.009671


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.64092599 eV

  energy  without entropy=     -941.64092599  energy(sigma->0) =     -941.64092599
 
 d Force = 0.4777433E-02[ 0.315E-02, 0.641E-02]  d Energy = 0.4801411E-02-0.240E-04
 d Force =-0.1448924E+01[-0.145E+01,-0.144E+01]  d Ewald  =-0.1448956E+01 0.322E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.61255     -3.99212     -0.27421
     -3.99212    -50.59133     -1.05169
     -0.27421     -1.05169    -48.58424
  FORCES: max atom, RMS     0.198862    0.036718
  FORCE total and by dimension    0.423452    0.162322
  Stress total and by dimension   85.541378   50.591328
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.865E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7387
 eigenvalue spectrum of G is  1.3624  0.1149


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61467.55 KBytes
  max/ min on nodes  :       5759.01       4788.05

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   10.12: real time   10.17


----------------------------------------- Iteration   72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5280439E-02  (-0.2529352E+00)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8742669 magnetization 

 Broyden mixing:
  rms(total) = 0.35583E-01    rms(broyden)= 0.35288E-01
  rms(prec ) = 0.36264E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.27130747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00626650
  PAW double counting   =    101780.30570364  -101776.56812542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39216146
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64620675 eV

  energy without entropy =     -941.64620675  energy(sigma->0) =     -941.64620675


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5507359E-02  (-0.6363915E-02)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8742481 magnetization 

 Broyden mixing:
  rms(total) = 0.17963E-01    rms(broyden)= 0.17908E-01
  rms(prec ) = 0.18679E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9710
  0.9710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.19872887
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00073262
  PAW double counting   =    101781.30259086  -101777.56309777
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.46662842
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65171411 eV

  energy without entropy =     -941.65171411  energy(sigma->0) =     -941.65171411


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5118
 total energy-change (2. order) : 0.4901886E-03  (-0.1692567E-03)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8740399 magnetization 

 Broyden mixing:
  rms(total) = 0.11003E-01    rms(broyden)= 0.10997E-01
  rms(prec ) = 0.11463E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6598
  1.0199  2.2997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.23489229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00231556
  PAW double counting   =    101779.90555343  -101776.16337540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.43424268
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65122392 eV

  energy without entropy =     -941.65122392  energy(sigma->0) =     -941.65122392


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4246
 total energy-change (2. order) : 0.4922306E-04  (-0.1463416E-03)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8736541 magnetization 

 Broyden mixing:
  rms(total) = 0.32775E-02    rms(broyden)= 0.32726E-02
  rms(prec ) = 0.34880E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3963
  2.2675  0.9607  0.9607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.29608676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00510233
  PAW double counting   =    101777.41759701  -101773.67107076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.38013398
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65117470 eV

  energy without entropy =     -941.65117470  energy(sigma->0) =     -941.65117470


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6182
 total energy-change (2. order) : 0.4116526E-04  (-0.8538209E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8736398 magnetization 

 Broyden mixing:
  rms(total) = 0.13762E-02    rms(broyden)= 0.13755E-02
  rms(prec ) = 0.14577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3923
  2.3299  1.1495  1.1495  0.9404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.28438563
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00436568
  PAW double counting   =    101777.26968878  -101773.52252797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39169185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65113354 eV

  energy without entropy =     -941.65113354  energy(sigma->0) =     -941.65113354


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6113
 total energy-change (2. order) : 0.1631270E-07  (-0.3820802E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8737007 magnetization 

 Broyden mixing:
  rms(total) = 0.61775E-03    rms(broyden)= 0.61701E-03
  rms(prec ) = 0.65469E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4685
  2.5157  1.0632  1.0632  1.3502  1.3502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.28059298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00414881
  PAW double counting   =    101777.00431398  -101773.25619550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39622528
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65113352 eV

  energy without entropy =     -941.65113352  energy(sigma->0) =     -941.65113352


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) :-0.8422212E-06  (-0.1341027E-05)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8736408 magnetization 

 Broyden mixing:
  rms(total) = 0.44903E-03    rms(broyden)= 0.44885E-03
  rms(prec ) = 0.47969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4404
  2.6292  1.9662  1.0075  1.0075  1.0159  1.0159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.28528099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00447710
  PAW double counting   =    101776.96791880  -101773.21921382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39245291
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65113436 eV

  energy without entropy =     -941.65113436  energy(sigma->0) =     -941.65113436


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   72(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  3789
 total energy-change (2. order) : 0.1091830E-06  (-0.5269974E-06)
 number of electron     863.9999979 magnetization 
 augmentation part      122.8736408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.79498302
  -Hartree energ DENC   =    -17316.28329065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00435530
  PAW double counting   =    101776.94587643  -101773.19675185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39474094
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65113425 eV

  energy without entropy =     -941.65113425  energy(sigma->0) =     -941.65113425


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2392       2 -71.5478       3 -71.5847       4 -71.3437       5 -71.8535
       6 -71.2563       7 -71.2276       8 -71.5167       9 -71.6553      10 -71.3471
      11 -71.7616      12 -71.2558      13 -71.2386      14 -71.5093      15 -71.6379
      16 -71.3280      17 -71.8389      18 -71.2609      19 -71.2895      20 -71.8396
      21 -71.3412      22 -71.2113      23 -71.5989      24 -71.4660      25 -71.3183
      26 -71.7775      27 -71.3292      28 -71.2043      29 -71.6647      30 -71.4884
      31 -71.2869      32 -72.1419      33 -71.3610      34 -71.2092      35 -71.6102
      36 -71.4747      37 -71.4482      38 -71.8018      39 -71.7824      40 -71.5601
      41 -72.0918      42 -71.5310      43 -71.4469      44 -71.7374      45 -71.8005
      46 -71.5688      47 -72.0467      48 -71.5380      49 -71.4579      50 -71.7950
      51 -71.7568      52 -71.5299      53 -72.1537      54 -71.5303      55 -71.4329
      56 -71.7742      57 -71.7272      58 -71.5103      59 -72.1921      60 -71.5048
      61 -71.4219      62 -71.7666      63 -71.7386      64 -71.5219      65 -72.1118
      66 -71.5045      67 -71.4292      68 -71.7207      69 -71.7568      70 -71.5290
      71 -72.1581      72 -71.5127      73 -70.9038      74 -71.2612      75 -71.1876
      76 -70.9913      77 -74.0804      78 -70.9748      79 -44.3095      80 -44.7837
      81 -44.5198      82 -44.4171      83 -45.2879      84 -44.4052      85 -44.3076
      86 -44.5830      87 -44.5881      88 -44.4109      89 -44.9787      90 -44.3713
      91 -44.3059      92 -44.6284      93 -44.6112      94 -44.4061      95 -45.1124
      96 -44.3719      97 -44.8603      98 -45.0756      99 -44.6469     100 -44.6787
     101 -45.0527     102 -44.5743     103 -44.6755     104 -45.1315     105 -44.7870
     106 -44.5731     107 -44.9881     108 -44.7386     109 -86.2691     110 -86.6073
     111 -86.5667     112 -86.3549     113 -86.9312     114 -86.3435     115 -86.2630
     116 -86.6189     117 -86.5930     118 -86.3680     119 -86.8629     120 -86.3414
     121 -86.2665     122 -86.5842     123 -86.5987     124 -86.3656     125 -86.9927
     126 -86.3520     127 -35.7033     128 -37.8466     129 -35.6861     130 -35.6333
     131 -36.9778     132 -35.8697     133 -36.0888
 
 
 
 E-fermi :   2.2744     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4036      2.00000
      2     -36.2611      2.00000
      3     -36.2388      2.00000
      4     -36.1969      2.00000
      5     -36.1689      2.00000
      6     -36.1233      2.00000
      7     -36.1134      2.00000
      8     -35.9669      2.00000
      9     -35.9013      2.00000
     10     -35.8977      2.00000
     11     -35.8567      2.00000
     12     -35.8091      2.00000
     13     -35.7829      2.00000
     14     -35.7589      2.00000
     15     -35.7564      2.00000
     16     -35.7349      2.00000
     17     -35.7149      2.00000
     18     -35.7135      2.00000
     19     -35.6928      2.00000
     20     -35.6923      2.00000
     21     -35.6537      2.00000
     22     -35.5417      2.00000
     23     -35.5341      2.00000
     24     -35.5289      2.00000
     25     -35.5287      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4342      2.00000
     29     -35.4316      2.00000
     30     -35.4304      2.00000
     31     -18.9103      2.00000
     32     -18.6575      2.00000
     33     -18.5811      2.00000
     34     -18.4771      2.00000
     35     -18.3571      2.00000
     36     -18.3224      2.00000
     37     -18.3162      2.00000
     38     -18.2809      2.00000
     39     -18.2375      2.00000
     40     -18.2222      2.00000
     41     -18.0969      2.00000
     42     -18.0779      2.00000
     43     -18.0457      2.00000
     44     -18.0354      2.00000
     45     -18.0187      2.00000
     46     -18.0141      2.00000
     47     -17.9652      2.00000
     48     -17.8861      2.00000
     49     -17.8815      2.00000
     50     -17.6986      2.00000
     51     -17.6114      2.00000
     52     -17.5608      2.00000
     53     -17.5273      2.00000
     54     -17.5079      2.00000
     55     -17.4492      2.00000
     56     -17.4415      2.00000
     57     -17.4075      2.00000
     58     -17.3712      2.00000
     59     -17.3611      2.00000
     60     -17.3552      2.00000
     61     -17.3179      2.00000
     62     -17.2951      2.00000
     63     -17.2826      2.00000
     64     -17.2685      2.00000
     65     -17.2401      2.00000
     66     -17.2126      2.00000
     67     -17.2049      2.00000
     68     -17.1902      2.00000
     69     -17.1885      2.00000
     70     -17.1736      2.00000
     71     -17.1587      2.00000
     72     -17.1391      2.00000
     73     -17.1095      2.00000
     74     -17.0997      2.00000
     75     -17.0775      2.00000
     76     -17.0648      2.00000
     77     -17.0562      2.00000
     78     -17.0514      2.00000
     79     -17.0496      2.00000
     80     -17.0411      2.00000
     81     -17.0183      2.00000
     82     -17.0065      2.00000
     83     -17.0037      2.00000
     84     -16.9949      2.00000
     85     -16.9764      2.00000
     86     -16.9676      2.00000
     87     -16.9576      2.00000
     88     -16.9497      2.00000
     89     -16.9427      2.00000
     90     -16.9374      2.00000
     91     -16.9128      2.00000
     92     -16.9028      2.00000
     93     -16.8977      2.00000
     94     -16.8869      2.00000
     95     -16.8823      2.00000
     96     -16.8732      2.00000
     97     -16.8613      2.00000
     98     -16.8525      2.00000
     99     -16.8349      2.00000
    100     -16.8304      2.00000
    101     -16.8270      2.00000
    102     -16.8195      2.00000
    103     -16.8180      2.00000
    104     -16.7921      2.00000
    105     -16.7755      2.00000
    106     -16.7725      2.00000
    107     -16.7643      2.00000
    108     -16.7602      2.00000
    109     -16.7567      2.00000
    110     -16.7355      2.00000
    111     -16.7292      2.00000
    112     -16.7094      2.00000
    113     -16.6958      2.00000
    114     -16.6906      2.00000
    115     -16.6886      2.00000
    116     -16.6777      2.00000
    117     -16.6731      2.00000
    118     -16.6699      2.00000
    119     -16.6636      2.00000
    120     -16.6560      2.00000
    121     -16.6395      2.00000
    122     -16.6312      2.00000
    123     -16.6019      2.00000
    124     -16.5973      2.00000
    125     -16.5743      2.00000
    126     -16.5685      2.00000
    127     -16.5587      2.00000
    128     -16.5561      2.00000
    129     -16.5485      2.00000
    130     -16.5411      2.00000
    131     -16.5387      2.00000
    132     -16.4662      2.00000
    133     -16.4614      2.00000
    134     -16.4448      2.00000
    135     -16.4297      2.00000
    136     -16.4264      2.00000
    137     -16.3998      2.00000
    138     -16.3470      2.00000
    139     -16.3413      2.00000
    140     -15.8034      2.00000
    141     -15.7389      2.00000
    142     -15.7125      2.00000
    143     -15.6957      2.00000
    144     -15.5892      2.00000
    145     -15.5306      2.00000
    146     -15.5038      2.00000
    147     -15.4833      2.00000
    148     -15.4203      2.00000
    149     -15.4112      2.00000
    150     -15.3886      2.00000
    151     -15.3783      2.00000
    152     -15.3684      2.00000
    153     -15.3615      2.00000
    154     -15.3532      2.00000
    155     -15.3060      2.00000
    156     -15.2769      2.00000
    157     -15.2718      2.00000
    158     -15.2348      2.00000
    159     -15.2252      2.00000
    160     -15.2018      2.00000
    161     -15.1993      2.00000
    162     -15.1878      2.00000
    163     -15.1792      2.00000
    164     -15.1773      2.00000
    165     -15.1626      2.00000
    166     -15.1534      2.00000
    167     -15.1448      2.00000
    168     -15.1324      2.00000
    169     -15.1247      2.00000
    170     -15.0929      2.00000
    171     -15.0853      2.00000
    172     -15.0687      2.00000
    173     -15.0597      2.00000
    174     -15.0562      2.00000
    175     -15.0231      2.00000
    176     -14.9812      2.00000
    177     -14.9745      2.00000
    178     -14.9674      2.00000
    179     -14.9577      2.00000
    180     -14.9521      2.00000
    181     -14.9446      2.00000
    182     -14.9353      2.00000
    183     -14.9305      2.00000
    184     -14.9293      2.00000
    185     -14.8930      2.00000
    186     -14.8538      2.00000
    187     -14.8524      2.00000
    188     -14.8385      2.00000
    189     -14.8343      2.00000
    190     -14.8277      2.00000
    191     -14.8007      2.00000
    192     -14.7601      2.00000
    193     -14.7555      2.00000
    194     -14.7431      2.00000
    195     -14.7317      2.00000
    196     -14.5634      2.00000
    197     -14.5394      2.00000
    198     -14.4522      2.00000
    199      -6.5066      2.00000
    200      -5.5351      2.00000
    201      -5.2970      2.00000
    202      -5.2233      2.00000
    203      -5.1591      2.00000
    204      -5.1199      2.00000
    205      -4.9807      2.00000
    206      -4.9511      2.00000
    207      -4.9423      2.00000
    208      -4.9248      2.00000
    209      -4.9099      2.00000
    210      -4.8154      2.00000
    211      -4.7365      2.00000
    212      -4.7299      2.00000
    213      -4.6813      2.00000
    214      -4.6709      2.00000
    215      -4.6437      2.00000
    216      -4.5892      2.00000
    217      -4.5865      2.00000
    218      -3.6446      2.00000
    219      -3.3723      2.00000
    220      -3.3282      2.00000
    221      -3.2283      2.00000
    222      -3.1820      2.00000
    223      -3.0903      2.00000
    224      -3.0807      2.00000
    225      -3.0715      2.00000
    226      -3.0511      2.00000
    227      -3.0231      2.00000
    228      -3.0177      2.00000
    229      -2.9714      2.00000
    230      -2.9345      2.00000
    231      -2.9131      2.00000
    232      -2.8984      2.00000
    233      -2.8743      2.00000
    234      -2.8477      2.00000
    235      -2.8414      2.00000
    236      -2.8355      2.00000
    237      -2.8211      2.00000
    238      -2.8139      2.00000
    239      -2.7887      2.00000
    240      -2.7850      2.00000
    241      -2.7588      2.00000
    242      -2.7457      2.00000
    243      -2.7295      2.00000
    244      -2.7140      2.00000
    245      -2.6641      2.00000
    246      -2.6610      2.00000
    247      -2.6428      2.00000
    248      -2.6350      2.00000
    249      -2.6265      2.00000
    250      -2.6143      2.00000
    251      -2.6017      2.00000
    252      -2.5617      2.00000
    253      -2.5528      2.00000
    254      -2.5328      2.00000
    255      -2.5285      2.00000
    256      -2.5217      2.00000
    257      -2.4728      2.00000
    258      -2.4601      2.00000
    259      -2.4456      2.00000
    260      -2.4397      2.00000
    261      -2.3654      2.00000
    262      -2.3556      2.00000
    263      -2.3510      2.00000
    264      -2.3471      2.00000
    265      -2.3325      2.00000
    266      -2.3205      2.00000
    267      -2.2962      2.00000
    268      -2.2933      2.00000
    269      -2.2879      2.00000
    270      -2.2094      2.00000
    271      -2.1954      2.00000
    272      -2.1897      2.00000
    273      -2.1668      2.00000
    274      -2.1650      2.00000
    275      -2.0966      2.00000
    276      -1.9429      2.00000
    277      -1.6394      2.00000
    278      -1.5309      2.00000
    279      -1.3484      2.00000
    280      -1.2764      2.00000
    281      -1.1223      2.00000
    282      -1.0894      2.00000
    283      -1.0391      2.00000
    284      -1.0021      2.00000
    285      -0.9397      2.00000
    286      -0.9000      2.00000
    287      -0.8858      2.00000
    288      -0.8606      2.00000
    289      -0.8392      2.00000
    290      -0.8231      2.00000
    291      -0.7787      2.00000
    292      -0.7540      2.00000
    293      -0.7272      2.00000
    294      -0.7085      2.00000
    295      -0.6968      2.00000
    296      -0.6736      2.00000
    297      -0.6351      2.00000
    298      -0.6220      2.00000
    299      -0.6063      2.00000
    300      -0.5971      2.00000
    301      -0.5835      2.00000
    302      -0.5737      2.00000
    303      -0.5383      2.00000
    304      -0.5231      2.00000
    305      -0.5188      2.00000
    306      -0.5138      2.00000
    307      -0.4556      2.00000
    308      -0.4314      2.00000
    309      -0.4305      2.00000
    310      -0.4167      2.00000
    311      -0.4108      2.00000
    312      -0.4003      2.00000
    313      -0.3975      2.00000
    314      -0.3810      2.00000
    315      -0.3733      2.00000
    316      -0.3556      2.00000
    317      -0.3073      2.00000
    318      -0.2910      2.00000
    319      -0.2799      2.00000
    320      -0.2767      2.00000
    321      -0.2502      2.00000
    322      -0.2452      2.00000
    323      -0.2376      2.00000
    324      -0.2344      2.00000
    325      -0.1805      2.00000
    326      -0.1788      2.00000
    327      -0.1617      2.00000
    328      -0.1313      2.00000
    329      -0.1122      2.00000
    330      -0.1066      2.00000
    331      -0.0986      2.00000
    332      -0.0939      2.00000
    333      -0.0833      2.00000
    334      -0.0768      2.00000
    335      -0.0358      2.00000
    336      -0.0057      2.00000
    337       0.0040      2.00000
    338       0.0097      2.00000
    339       0.0894      2.00000
    340       0.1084      2.00000
    341       0.1101      2.00000
    342       0.1237      2.00000
    343       0.1414      2.00000
    344       0.1558      2.00000
    345       0.1946      2.00000
    346       0.2051      2.00000
    347       0.2180      2.00000
    348       0.2292      2.00000
    349       0.2522      2.00000
    350       0.2610      2.00000
    351       0.2705      2.00000
    352       0.2888      2.00000
    353       0.3043      2.00000
    354       0.3177      2.00000
    355       0.3693      2.00000
    356       0.3743      2.00000
    357       0.4003      2.00000
    358       0.4032      2.00000
    359       0.4163      2.00000
    360       0.4308      2.00000
    361       0.4433      2.00000
    362       0.4484      2.00000
    363       0.5177      2.00000
    364       0.5191      2.00000
    365       0.5699      2.00000
    366       0.6485      2.00000
    367       0.6504      2.00000
    368       0.7385      2.00000
    369       0.7765      2.00000
    370       0.8361      2.00000
    371       0.8659      2.00000
    372       0.8828      2.00000
    373       0.9078      2.00000
    374       0.9357      2.00000
    375       0.9676      2.00000
    376       0.9806      2.00000
    377       1.0036      2.00000
    378       1.0241      2.00000
    379       1.0340      2.00000
    380       1.0766      2.00000
    381       1.1011      2.00000
    382       1.1202      2.00000
    383       1.1351      2.00000
    384       1.1500      2.00000
    385       1.1568      2.00000
    386       1.1640      2.00000
    387       1.2120      2.00000
    388       1.2235      2.00000
    389       1.2347      2.00000
    390       1.2454      2.00000
    391       1.2562      2.00000
    392       1.2706      2.00000
    393       1.2803      2.00000
    394       1.2840      2.00000
    395       1.3286      2.00000
    396       1.3415      2.00000
    397       1.3788      2.00000
    398       1.3953      2.00000
    399       1.4219      2.00000
    400       1.4344      2.00000
    401       1.4423      2.00000
    402       1.4581      2.00000
    403       1.4671      2.00000
    404       1.4727      2.00000
    405       1.4787      2.00000
    406       1.4981      2.00000
    407       1.5045      2.00000
    408       1.5376      2.00000
    409       1.5604      2.00000
    410       1.5639      2.00000
    411       1.5765      2.00000
    412       1.5849      2.00000
    413       1.5999      2.00000
    414       1.6083      2.00000
    415       1.6477      2.00000
    416       1.6502      2.00000
    417       1.6627      2.00000
    418       1.6864      2.00000
    419       1.7129      2.00000
    420       1.7420      2.00000
    421       1.7509      2.00000
    422       1.7816      2.00000
    423       1.8036      2.00000
    424       1.8149      2.00000
    425       1.8308      2.00000
    426       1.8785      2.00000
    427       1.9113      2.00000
    428       1.9141      2.00000
    429       1.9218      2.00000
    430       1.9900      2.00000
    431       1.9924      2.00000
    432       2.0106      2.00000
    433       6.8311      0.00000
    434       7.6161      0.00000
    435       7.7429      0.00000
    436       8.0408      0.00000
    437       8.1341      0.00000
    438       8.1879      0.00000
    439       8.2097      0.00000
    440       8.3908      0.00000
    441       8.4628      0.00000
    442       8.5101      0.00000
    443       8.5351      0.00000
    444       8.5473      0.00000
    445       8.5562      0.00000
    446       8.5646      0.00000
    447       8.6041      0.00000
    448       8.6648      0.00000
    449       8.6802      0.00000
    450       8.6868      0.00000
    451       8.7204      0.00000
    452       8.7476      0.00000
    453       8.7604      0.00000
    454       8.7740      0.00000
    455       8.8404      0.00000
    456       8.8508      0.00000
    457       8.8534      0.00000
    458       8.8750      0.00000
    459       8.9095      0.00000
    460       8.9339      0.00000
    461       8.9400      0.00000
    462       8.9475      0.00000
    463       8.9547      0.00000
    464       8.9725      0.00000
    465       8.9862      0.00000
    466       9.0021      0.00000
    467       9.0362      0.00000
    468       9.0727      0.00000
    469       9.1154      0.00000
    470       9.1317      0.00000
    471       9.1464      0.00000
    472       9.1581      0.00000
    473       9.1761      0.00000
    474       9.2026      0.00000
    475       9.2161      0.00000
    476       9.2215      0.00000
    477       9.2611      0.00000
    478       9.2718      0.00000
    479       9.2852      0.00000
    480       9.2938      0.00000
    481       9.3112      0.00000
    482       9.3146      0.00000
    483       9.3360      0.00000
    484       9.3374      0.00000
    485       9.3668      0.00000
    486       9.3851      0.00000
    487       9.4053      0.00000
    488       9.4333      0.00000
    489       9.4409      0.00000
    490       9.4476      0.00000
    491       9.4629      0.00000
    492       9.4764      0.00000
    493       9.4937      0.00000
    494       9.4976      0.00000
    495       9.5145      0.00000
    496       9.5203      0.00000
    497       9.5364      0.00000
    498       9.5521      0.00000
    499       9.5868      0.00000
    500       9.5962      0.00000
    501       9.6001      0.00000
    502       9.6204      0.00000
    503       9.6282      0.00000
    504       9.6475      0.00000
    505       9.6601      0.00000
    506       9.6671      0.00000
    507       9.6771      0.00000
    508       9.6906      0.00000
    509       9.7087      0.00000
    510       9.7291      0.00000
    511       9.7407      0.00000
    512       9.7498      0.00000
    513       9.7649      0.00000
    514       9.7797      0.00000
    515       9.7953      0.00000
    516       9.8096      0.00000
    517       9.8131      0.00000
    518       9.8385      0.00000
    519       9.8547      0.00000
    520       9.8583      0.00000
    521       9.8732      0.00000
    522       9.8977      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4036      2.00000
      2     -36.2611      2.00000
      3     -36.2388      2.00000
      4     -36.1969      2.00000
      5     -36.1689      2.00000
      6     -36.1233      2.00000
      7     -36.1134      2.00000
      8     -35.9669      2.00000
      9     -35.9013      2.00000
     10     -35.8977      2.00000
     11     -35.8567      2.00000
     12     -35.8091      2.00000
     13     -35.7829      2.00000
     14     -35.7589      2.00000
     15     -35.7564      2.00000
     16     -35.7349      2.00000
     17     -35.7149      2.00000
     18     -35.7135      2.00000
     19     -35.6928      2.00000
     20     -35.6923      2.00000
     21     -35.6537      2.00000
     22     -35.5417      2.00000
     23     -35.5341      2.00000
     24     -35.5289      2.00000
     25     -35.5287      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4343      2.00000
     29     -35.4316      2.00000
     30     -35.4304      2.00000
     31     -18.9313      2.00000
     32     -18.6906      2.00000
     33     -18.5411      2.00000
     34     -18.4267      2.00000
     35     -18.3774      2.00000
     36     -18.3373      2.00000
     37     -18.3161      2.00000
     38     -18.2629      2.00000
     39     -18.2382      2.00000
     40     -18.1978      2.00000
     41     -18.1147      2.00000
     42     -18.1018      2.00000
     43     -18.0534      2.00000
     44     -18.0356      2.00000
     45     -18.0103      2.00000
     46     -17.9953      2.00000
     47     -17.9784      2.00000
     48     -17.9075      2.00000
     49     -17.8540      2.00000
     50     -17.6623      2.00000
     51     -17.6492      2.00000
     52     -17.5307      2.00000
     53     -17.5212      2.00000
     54     -17.5105      2.00000
     55     -17.4704      2.00000
     56     -17.4536      2.00000
     57     -17.3912      2.00000
     58     -17.3834      2.00000
     59     -17.3513      2.00000
     60     -17.3392      2.00000
     61     -17.3229      2.00000
     62     -17.3027      2.00000
     63     -17.2861      2.00000
     64     -17.2410      2.00000
     65     -17.2238      2.00000
     66     -17.2172      2.00000
     67     -17.2072      2.00000
     68     -17.1995      2.00000
     69     -17.1845      2.00000
     70     -17.1661      2.00000
     71     -17.1590      2.00000
     72     -17.1531      2.00000
     73     -17.1259      2.00000
     74     -17.1098      2.00000
     75     -17.0845      2.00000
     76     -17.0773      2.00000
     77     -17.0598      2.00000
     78     -17.0451      2.00000
     79     -17.0437      2.00000
     80     -17.0338      2.00000
     81     -17.0196      2.00000
     82     -17.0117      2.00000
     83     -17.0071      2.00000
     84     -16.9910      2.00000
     85     -16.9827      2.00000
     86     -16.9694      2.00000
     87     -16.9681      2.00000
     88     -16.9550      2.00000
     89     -16.9436      2.00000
     90     -16.9330      2.00000
     91     -16.9198      2.00000
     92     -16.9155      2.00000
     93     -16.8988      2.00000
     94     -16.8942      2.00000
     95     -16.8860      2.00000
     96     -16.8631      2.00000
     97     -16.8560      2.00000
     98     -16.8492      2.00000
     99     -16.8429      2.00000
    100     -16.8334      2.00000
    101     -16.8190      2.00000
    102     -16.8111      2.00000
    103     -16.8081      2.00000
    104     -16.7930      2.00000
    105     -16.7802      2.00000
    106     -16.7700      2.00000
    107     -16.7648      2.00000
    108     -16.7579      2.00000
    109     -16.7514      2.00000
    110     -16.7431      2.00000
    111     -16.7325      2.00000
    112     -16.7112      2.00000
    113     -16.7084      2.00000
    114     -16.7029      2.00000
    115     -16.6948      2.00000
    116     -16.6921      2.00000
    117     -16.6758      2.00000
    118     -16.6723      2.00000
    119     -16.6523      2.00000
    120     -16.6348      2.00000
    121     -16.6265      2.00000
    122     -16.6196      2.00000
    123     -16.5995      2.00000
    124     -16.5885      2.00000
    125     -16.5820      2.00000
    126     -16.5744      2.00000
    127     -16.5702      2.00000
    128     -16.5548      2.00000
    129     -16.5482      2.00000
    130     -16.5397      2.00000
    131     -16.5312      2.00000
    132     -16.4841      2.00000
    133     -16.4675      2.00000
    134     -16.4365      2.00000
    135     -16.4292      2.00000
    136     -16.4055      2.00000
    137     -16.3964      2.00000
    138     -16.3636      2.00000
    139     -16.3391      2.00000
    140     -15.8001      2.00000
    141     -15.7553      2.00000
    142     -15.7207      2.00000
    143     -15.6502      2.00000
    144     -15.5742      2.00000
    145     -15.5200      2.00000
    146     -15.5083      2.00000
    147     -15.4937      2.00000
    148     -15.4556      2.00000
    149     -15.4119      2.00000
    150     -15.3881      2.00000
    151     -15.3790      2.00000
    152     -15.3646      2.00000
    153     -15.3559      2.00000
    154     -15.3412      2.00000
    155     -15.3009      2.00000
    156     -15.2910      2.00000
    157     -15.2786      2.00000
    158     -15.2444      2.00000
    159     -15.2184      2.00000
    160     -15.2084      2.00000
    161     -15.2031      2.00000
    162     -15.2004      2.00000
    163     -15.1889      2.00000
    164     -15.1785      2.00000
    165     -15.1725      2.00000
    166     -15.1659      2.00000
    167     -15.1488      2.00000
    168     -15.1377      2.00000
    169     -15.1116      2.00000
    170     -15.0937      2.00000
    171     -15.0750      2.00000
    172     -15.0688      2.00000
    173     -15.0500      2.00000
    174     -15.0403      2.00000
    175     -15.0321      2.00000
    176     -15.0107      2.00000
    177     -15.0006      2.00000
    178     -14.9856      2.00000
    179     -14.9780      2.00000
    180     -14.9567      2.00000
    181     -14.9325      2.00000
    182     -14.9209      2.00000
    183     -14.9142      2.00000
    184     -14.8953      2.00000
    185     -14.8832      2.00000
    186     -14.8663      2.00000
    187     -14.8553      2.00000
    188     -14.8468      2.00000
    189     -14.8231      2.00000
    190     -14.8016      2.00000
    191     -14.7932      2.00000
    192     -14.7687      2.00000
    193     -14.7537      2.00000
    194     -14.7300      2.00000
    195     -14.7181      2.00000
    196     -14.5499      2.00000
    197     -14.5305      2.00000
    198     -14.4557      2.00000
    199      -6.5105      2.00000
    200      -5.4488      2.00000
    201      -5.3422      2.00000
    202      -5.2427      2.00000
    203      -5.0875      2.00000
    204      -5.0797      2.00000
    205      -4.9970      2.00000
    206      -4.9788      2.00000
    207      -4.9513      2.00000
    208      -4.9310      2.00000
    209      -4.8822      2.00000
    210      -4.8016      2.00000
    211      -4.7901      2.00000
    212      -4.7465      2.00000
    213      -4.7011      2.00000
    214      -4.6773      2.00000
    215      -4.6633      2.00000
    216      -4.6017      2.00000
    217      -4.5344      2.00000
    218      -3.7722      2.00000
    219      -3.4577      2.00000
    220      -3.3904      2.00000
    221      -3.2681      2.00000
    222      -3.2005      2.00000
    223      -3.1480      2.00000
    224      -3.1182      2.00000
    225      -3.1082      2.00000
    226      -3.0908      2.00000
    227      -3.0539      2.00000
    228      -3.0169      2.00000
    229      -2.9882      2.00000
    230      -2.9638      2.00000
    231      -2.9547      2.00000
    232      -2.9410      2.00000
    233      -2.9354      2.00000
    234      -2.9061      2.00000
    235      -2.8601      2.00000
    236      -2.8326      2.00000
    237      -2.7932      2.00000
    238      -2.7754      2.00000
    239      -2.7734      2.00000
    240      -2.7542      2.00000
    241      -2.7328      2.00000
    242      -2.7243      2.00000
    243      -2.7208      2.00000
    244      -2.7014      2.00000
    245      -2.6889      2.00000
    246      -2.6732      2.00000
    247      -2.6574      2.00000
    248      -2.6331      2.00000
    249      -2.6214      2.00000
    250      -2.5933      2.00000
    251      -2.5863      2.00000
    252      -2.5790      2.00000
    253      -2.5675      2.00000
    254      -2.5368      2.00000
    255      -2.5125      2.00000
    256      -2.4908      2.00000
    257      -2.4805      2.00000
    258      -2.4449      2.00000
    259      -2.4262      2.00000
    260      -2.4020      2.00000
    261      -2.3846      2.00000
    262      -2.3720      2.00000
    263      -2.3415      2.00000
    264      -2.3369      2.00000
    265      -2.2871      2.00000
    266      -2.2737      2.00000
    267      -2.2533      2.00000
    268      -2.2181      2.00000
    269      -2.2020      2.00000
    270      -2.1941      2.00000
    271      -2.1755      2.00000
    272      -2.1464      2.00000
    273      -2.1193      2.00000
    274      -2.0827      2.00000
    275      -2.0285      2.00000
    276      -1.9430      2.00000
    277      -1.6322      2.00000
    278      -1.5642      2.00000
    279      -1.2128      2.00000
    280      -1.1229      2.00000
    281      -1.0861      2.00000
    282      -1.0679      2.00000
    283      -0.9961      2.00000
    284      -0.9914      2.00000
    285      -0.9616      2.00000
    286      -0.8631      2.00000
    287      -0.8508      2.00000
    288      -0.8385      2.00000
    289      -0.8009      2.00000
    290      -0.7805      2.00000
    291      -0.7684      2.00000
    292      -0.7387      2.00000
    293      -0.7294      2.00000
    294      -0.7150      2.00000
    295      -0.6923      2.00000
    296      -0.6801      2.00000
    297      -0.6665      2.00000
    298      -0.6433      2.00000
    299      -0.6175      2.00000
    300      -0.6105      2.00000
    301      -0.5922      2.00000
    302      -0.5593      2.00000
    303      -0.5528      2.00000
    304      -0.5453      2.00000
    305      -0.5268      2.00000
    306      -0.4927      2.00000
    307      -0.4670      2.00000
    308      -0.4642      2.00000
    309      -0.4438      2.00000
    310      -0.4256      2.00000
    311      -0.3988      2.00000
    312      -0.3753      2.00000
    313      -0.3665      2.00000
    314      -0.3659      2.00000
    315      -0.3474      2.00000
    316      -0.3335      2.00000
    317      -0.3041      2.00000
    318      -0.3013      2.00000
    319      -0.2906      2.00000
    320      -0.2841      2.00000
    321      -0.2601      2.00000
    322      -0.2365      2.00000
    323      -0.2284      2.00000
    324      -0.2240      2.00000
    325      -0.2187      2.00000
    326      -0.1989      2.00000
    327      -0.1792      2.00000
    328      -0.1624      2.00000
    329      -0.1526      2.00000
    330      -0.1356      2.00000
    331      -0.1182      2.00000
    332      -0.1164      2.00000
    333      -0.0787      2.00000
    334      -0.0696      2.00000
    335      -0.0507      2.00000
    336      -0.0165      2.00000
    337       0.0066      2.00000
    338       0.0132      2.00000
    339       0.0339      2.00000
    340       0.0431      2.00000
    341       0.0649      2.00000
    342       0.0830      2.00000
    343       0.0886      2.00000
    344       0.1178      2.00000
    345       0.1506      2.00000
    346       0.1726      2.00000
    347       0.2031      2.00000
    348       0.2162      2.00000
    349       0.2333      2.00000
    350       0.2360      2.00000
    351       0.2595      2.00000
    352       0.2791      2.00000
    353       0.3054      2.00000
    354       0.3334      2.00000
    355       0.3460      2.00000
    356       0.3783      2.00000
    357       0.4126      2.00000
    358       0.4233      2.00000
    359       0.4627      2.00000
    360       0.4752      2.00000
    361       0.4877      2.00000
    362       0.5315      2.00000
    363       0.5485      2.00000
    364       0.5601      2.00000
    365       0.6524      2.00000
    366       0.6801      2.00000
    367       0.6932      2.00000
    368       0.7058      2.00000
    369       0.7203      2.00000
    370       0.7711      2.00000
    371       0.8337      2.00000
    372       0.8622      2.00000
    373       0.9115      2.00000
    374       0.9352      2.00000
    375       0.9779      2.00000
    376       1.0060      2.00000
    377       1.0455      2.00000
    378       1.0650      2.00000
    379       1.0813      2.00000
    380       1.0922      2.00000
    381       1.1039      2.00000
    382       1.1191      2.00000
    383       1.1577      2.00000
    384       1.1636      2.00000
    385       1.1962      2.00000
    386       1.2067      2.00000
    387       1.2227      2.00000
    388       1.2448      2.00000
    389       1.2541      2.00000
    390       1.2598      2.00000
    391       1.2745      2.00000
    392       1.2868      2.00000
    393       1.2905      2.00000
    394       1.3208      2.00000
    395       1.3361      2.00000
    396       1.3496      2.00000
    397       1.3687      2.00000
    398       1.3834      2.00000
    399       1.4005      2.00000
    400       1.4088      2.00000
    401       1.4173      2.00000
    402       1.4378      2.00000
    403       1.4462      2.00000
    404       1.4695      2.00000
    405       1.4759      2.00000
    406       1.4825      2.00000
    407       1.4928      2.00000
    408       1.5111      2.00000
    409       1.5145      2.00000
    410       1.5450      2.00000
    411       1.5522      2.00000
    412       1.5705      2.00000
    413       1.6013      2.00000
    414       1.6055      2.00000
    415       1.6147      2.00000
    416       1.6273      2.00000
    417       1.6423      2.00000
    418       1.6524      2.00000
    419       1.6948      2.00000
    420       1.7005      2.00000
    421       1.7155      2.00000
    422       1.7437      2.00000
    423       1.7673      2.00000
    424       1.7829      2.00000
    425       1.7970      2.00000
    426       1.8179      2.00000
    427       1.8343      2.00000
    428       1.8777      2.00000
    429       1.9337      2.00000
    430       1.9649      2.00000
    431       1.9916      2.00000
    432       2.0461      2.00000
    433       7.2736      0.00000
    434       7.9323      0.00000
    435       8.0049      0.00000
    436       8.0734      0.00000
    437       8.0805      0.00000
    438       8.1633      0.00000
    439       8.2257      0.00000
    440       8.3571      0.00000
    441       8.3864      0.00000
    442       8.4434      0.00000
    443       8.4633      0.00000
    444       8.5192      0.00000
    445       8.5657      0.00000
    446       8.5962      0.00000
    447       8.6048      0.00000
    448       8.6113      0.00000
    449       8.6507      0.00000
    450       8.6781      0.00000
    451       8.7108      0.00000
    452       8.7358      0.00000
    453       8.7756      0.00000
    454       8.7976      0.00000
    455       8.8194      0.00000
    456       8.8294      0.00000
    457       8.8631      0.00000
    458       8.8800      0.00000
    459       8.9009      0.00000
    460       8.9183      0.00000
    461       8.9407      0.00000
    462       8.9797      0.00000
    463       8.9997      0.00000
    464       9.0109      0.00000
    465       9.0227      0.00000
    466       9.0398      0.00000
    467       9.0720      0.00000
    468       9.0920      0.00000
    469       9.1012      0.00000
    470       9.1223      0.00000
    471       9.1498      0.00000
    472       9.1565      0.00000
    473       9.1832      0.00000
    474       9.2003      0.00000
    475       9.2071      0.00000
    476       9.2181      0.00000
    477       9.2272      0.00000
    478       9.2562      0.00000
    479       9.2603      0.00000
    480       9.2722      0.00000
    481       9.2999      0.00000
    482       9.3115      0.00000
    483       9.3225      0.00000
    484       9.3349      0.00000
    485       9.3644      0.00000
    486       9.3775      0.00000
    487       9.3936      0.00000
    488       9.4039      0.00000
    489       9.4108      0.00000
    490       9.4127      0.00000
    491       9.4308      0.00000
    492       9.4388      0.00000
    493       9.4644      0.00000
    494       9.4676      0.00000
    495       9.5025      0.00000
    496       9.5164      0.00000
    497       9.5263      0.00000
    498       9.5387      0.00000
    499       9.5551      0.00000
    500       9.5675      0.00000
    501       9.5753      0.00000
    502       9.5996      0.00000
    503       9.6052      0.00000
    504       9.6154      0.00000
    505       9.6209      0.00000
    506       9.6403      0.00000
    507       9.6526      0.00000
    508       9.6610      0.00000
    509       9.6728      0.00000
    510       9.6903      0.00000
    511       9.6975      0.00000
    512       9.7068      0.00000
    513       9.7107      0.00000
    514       9.7313      0.00000
    515       9.7694      0.00000
    516       9.7866      0.00000
    517       9.8056      0.00000
    518       9.8148      0.00000
    519       9.8315      0.00000
    520       9.8487      0.00000
    521       9.8513      0.00000
    522       9.8838      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4036      2.00000
      2     -36.2611      2.00000
      3     -36.2388      2.00000
      4     -36.1969      2.00000
      5     -36.1689      2.00000
      6     -36.1233      2.00000
      7     -36.1134      2.00000
      8     -35.9669      2.00000
      9     -35.9013      2.00000
     10     -35.8977      2.00000
     11     -35.8567      2.00000
     12     -35.8091      2.00000
     13     -35.7829      2.00000
     14     -35.7589      2.00000
     15     -35.7564      2.00000
     16     -35.7349      2.00000
     17     -35.7149      2.00000
     18     -35.7135      2.00000
     19     -35.6928      2.00000
     20     -35.6923      2.00000
     21     -35.6537      2.00000
     22     -35.5417      2.00000
     23     -35.5341      2.00000
     24     -35.5289      2.00000
     25     -35.5287      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4343      2.00000
     29     -35.4316      2.00000
     30     -35.4304      2.00000
     31     -18.9311      2.00000
     32     -18.6691      2.00000
     33     -18.5807      2.00000
     34     -18.4127      2.00000
     35     -18.3747      2.00000
     36     -18.3352      2.00000
     37     -18.3211      2.00000
     38     -18.2624      2.00000
     39     -18.2332      2.00000
     40     -18.2027      2.00000
     41     -18.1215      2.00000
     42     -18.1016      2.00000
     43     -18.0448      2.00000
     44     -18.0288      2.00000
     45     -18.0137      2.00000
     46     -17.9926      2.00000
     47     -17.9823      2.00000
     48     -17.9177      2.00000
     49     -17.8496      2.00000
     50     -17.6439      2.00000
     51     -17.6260      2.00000
     52     -17.5785      2.00000
     53     -17.5218      2.00000
     54     -17.4793      2.00000
     55     -17.4539      2.00000
     56     -17.4417      2.00000
     57     -17.4233      2.00000
     58     -17.3948      2.00000
     59     -17.3651      2.00000
     60     -17.3444      2.00000
     61     -17.3226      2.00000
     62     -17.3035      2.00000
     63     -17.2671      2.00000
     64     -17.2369      2.00000
     65     -17.2324      2.00000
     66     -17.2276      2.00000
     67     -17.2148      2.00000
     68     -17.1984      2.00000
     69     -17.1901      2.00000
     70     -17.1737      2.00000
     71     -17.1691      2.00000
     72     -17.1343      2.00000
     73     -17.1199      2.00000
     74     -17.1024      2.00000
     75     -17.0849      2.00000
     76     -17.0666      2.00000
     77     -17.0617      2.00000
     78     -17.0438      2.00000
     79     -17.0371      2.00000
     80     -17.0331      2.00000
     81     -17.0178      2.00000
     82     -17.0135      2.00000
     83     -17.0029      2.00000
     84     -16.9923      2.00000
     85     -16.9819      2.00000
     86     -16.9725      2.00000
     87     -16.9670      2.00000
     88     -16.9649      2.00000
     89     -16.9513      2.00000
     90     -16.9381      2.00000
     91     -16.9235      2.00000
     92     -16.9210      2.00000
     93     -16.8895      2.00000
     94     -16.8882      2.00000
     95     -16.8753      2.00000
     96     -16.8683      2.00000
     97     -16.8557      2.00000
     98     -16.8462      2.00000
     99     -16.8429      2.00000
    100     -16.8270      2.00000
    101     -16.8213      2.00000
    102     -16.8142      2.00000
    103     -16.7946      2.00000
    104     -16.7920      2.00000
    105     -16.7870      2.00000
    106     -16.7793      2.00000
    107     -16.7684      2.00000
    108     -16.7591      2.00000
    109     -16.7531      2.00000
    110     -16.7410      2.00000
    111     -16.7380      2.00000
    112     -16.7255      2.00000
    113     -16.7097      2.00000
    114     -16.6983      2.00000
    115     -16.6952      2.00000
    116     -16.6902      2.00000
    117     -16.6795      2.00000
    118     -16.6623      2.00000
    119     -16.6500      2.00000
    120     -16.6365      2.00000
    121     -16.6255      2.00000
    122     -16.6169      2.00000
    123     -16.5969      2.00000
    124     -16.5921      2.00000
    125     -16.5786      2.00000
    126     -16.5699      2.00000
    127     -16.5670      2.00000
    128     -16.5535      2.00000
    129     -16.5473      2.00000
    130     -16.5407      2.00000
    131     -16.5290      2.00000
    132     -16.4901      2.00000
    133     -16.4680      2.00000
    134     -16.4383      2.00000
    135     -16.4307      2.00000
    136     -16.4014      2.00000
    137     -16.3958      2.00000
    138     -16.3665      2.00000
    139     -16.3369      2.00000
    140     -15.7922      2.00000
    141     -15.7275      2.00000
    142     -15.7259      2.00000
    143     -15.6638      2.00000
    144     -15.5819      2.00000
    145     -15.5292      2.00000
    146     -15.5214      2.00000
    147     -15.5017      2.00000
    148     -15.4268      2.00000
    149     -15.4094      2.00000
    150     -15.3943      2.00000
    151     -15.3892      2.00000
    152     -15.3768      2.00000
    153     -15.3482      2.00000
    154     -15.3309      2.00000
    155     -15.3171      2.00000
    156     -15.2898      2.00000
    157     -15.2689      2.00000
    158     -15.2415      2.00000
    159     -15.2229      2.00000
    160     -15.2202      2.00000
    161     -15.1953      2.00000
    162     -15.1948      2.00000
    163     -15.1811      2.00000
    164     -15.1786      2.00000
    165     -15.1731      2.00000
    166     -15.1660      2.00000
    167     -15.1572      2.00000
    168     -15.1362      2.00000
    169     -15.1107      2.00000
    170     -15.0972      2.00000
    171     -15.0797      2.00000
    172     -15.0672      2.00000
    173     -15.0489      2.00000
    174     -15.0413      2.00000
    175     -15.0257      2.00000
    176     -15.0044      2.00000
    177     -14.9985      2.00000
    178     -14.9893      2.00000
    179     -14.9742      2.00000
    180     -14.9568      2.00000
    181     -14.9344      2.00000
    182     -14.9241      2.00000
    183     -14.9091      2.00000
    184     -14.8955      2.00000
    185     -14.8897      2.00000
    186     -14.8663      2.00000
    187     -14.8546      2.00000
    188     -14.8411      2.00000
    189     -14.8282      2.00000
    190     -14.8035      2.00000
    191     -14.7890      2.00000
    192     -14.7655      2.00000
    193     -14.7583      2.00000
    194     -14.7300      2.00000
    195     -14.7181      2.00000
    196     -14.5504      2.00000
    197     -14.5303      2.00000
    198     -14.4557      2.00000
    199      -6.5095      2.00000
    200      -5.4319      2.00000
    201      -5.3208      2.00000
    202      -5.2945      2.00000
    203      -5.0922      2.00000
    204      -5.0730      2.00000
    205      -4.9942      2.00000
    206      -4.9607      2.00000
    207      -4.9564      2.00000
    208      -4.9331      2.00000
    209      -4.8812      2.00000
    210      -4.8002      2.00000
    211      -4.7901      2.00000
    212      -4.7482      2.00000
    213      -4.7001      2.00000
    214      -4.6739      2.00000
    215      -4.6660      2.00000
    216      -4.6038      2.00000
    217      -4.5350      2.00000
    218      -3.6997      2.00000
    219      -3.5057      2.00000
    220      -3.3955      2.00000
    221      -3.2739      2.00000
    222      -3.2456      2.00000
    223      -3.1731      2.00000
    224      -3.1407      2.00000
    225      -3.0902      2.00000
    226      -3.0761      2.00000
    227      -3.0426      2.00000
    228      -3.0104      2.00000
    229      -2.9844      2.00000
    230      -2.9811      2.00000
    231      -2.9652      2.00000
    232      -2.9572      2.00000
    233      -2.9144      2.00000
    234      -2.8955      2.00000
    235      -2.8684      2.00000
    236      -2.8248      2.00000
    237      -2.8017      2.00000
    238      -2.7920      2.00000
    239      -2.7654      2.00000
    240      -2.7347      2.00000
    241      -2.7284      2.00000
    242      -2.7242      2.00000
    243      -2.7174      2.00000
    244      -2.7020      2.00000
    245      -2.6954      2.00000
    246      -2.6843      2.00000
    247      -2.6537      2.00000
    248      -2.6444      2.00000
    249      -2.6195      2.00000
    250      -2.5913      2.00000
    251      -2.5902      2.00000
    252      -2.5621      2.00000
    253      -2.5557      2.00000
    254      -2.5397      2.00000
    255      -2.5132      2.00000
    256      -2.4962      2.00000
    257      -2.4749      2.00000
    258      -2.4436      2.00000
    259      -2.4295      2.00000
    260      -2.3912      2.00000
    261      -2.3858      2.00000
    262      -2.3742      2.00000
    263      -2.3396      2.00000
    264      -2.3314      2.00000
    265      -2.3004      2.00000
    266      -2.2785      2.00000
    267      -2.2416      2.00000
    268      -2.2153      2.00000
    269      -2.2045      2.00000
    270      -2.1792      2.00000
    271      -2.1751      2.00000
    272      -2.1418      2.00000
    273      -2.1216      2.00000
    274      -2.0850      2.00000
    275      -2.0271      2.00000
    276      -1.9438      2.00000
    277      -1.6321      2.00000
    278      -1.5229      2.00000
    279      -1.2125      2.00000
    280      -1.1562      2.00000
    281      -1.0985      2.00000
    282      -1.0796      2.00000
    283      -0.9975      2.00000
    284      -0.9772      2.00000
    285      -0.9454      2.00000
    286      -0.8878      2.00000
    287      -0.8543      2.00000
    288      -0.8370      2.00000
    289      -0.7977      2.00000
    290      -0.7866      2.00000
    291      -0.7599      2.00000
    292      -0.7373      2.00000
    293      -0.7296      2.00000
    294      -0.7255      2.00000
    295      -0.6878      2.00000
    296      -0.6708      2.00000
    297      -0.6566      2.00000
    298      -0.6483      2.00000
    299      -0.6309      2.00000
    300      -0.6193      2.00000
    301      -0.5936      2.00000
    302      -0.5634      2.00000
    303      -0.5484      2.00000
    304      -0.5404      2.00000
    305      -0.5345      2.00000
    306      -0.4937      2.00000
    307      -0.4779      2.00000
    308      -0.4560      2.00000
    309      -0.4495      2.00000
    310      -0.4224      2.00000
    311      -0.3909      2.00000
    312      -0.3893      2.00000
    313      -0.3797      2.00000
    314      -0.3616      2.00000
    315      -0.3392      2.00000
    316      -0.3221      2.00000
    317      -0.3080      2.00000
    318      -0.2980      2.00000
    319      -0.2857      2.00000
    320      -0.2731      2.00000
    321      -0.2654      2.00000
    322      -0.2453      2.00000
    323      -0.2333      2.00000
    324      -0.2263      2.00000
    325      -0.2084      2.00000
    326      -0.2059      2.00000
    327      -0.1762      2.00000
    328      -0.1568      2.00000
    329      -0.1508      2.00000
    330      -0.1387      2.00000
    331      -0.1155      2.00000
    332      -0.1065      2.00000
    333      -0.0798      2.00000
    334      -0.0682      2.00000
    335      -0.0371      2.00000
    336      -0.0120      2.00000
    337      -0.0038      2.00000
    338       0.0137      2.00000
    339       0.0284      2.00000
    340       0.0472      2.00000
    341       0.0665      2.00000
    342       0.0732      2.00000
    343       0.0764      2.00000
    344       0.1375      2.00000
    345       0.1572      2.00000
    346       0.1628      2.00000
    347       0.1992      2.00000
    348       0.2123      2.00000
    349       0.2287      2.00000
    350       0.2475      2.00000
    351       0.2547      2.00000
    352       0.2784      2.00000
    353       0.3093      2.00000
    354       0.3348      2.00000
    355       0.3398      2.00000
    356       0.3864      2.00000
    357       0.4059      2.00000
    358       0.4304      2.00000
    359       0.4499      2.00000
    360       0.4817      2.00000
    361       0.4900      2.00000
    362       0.5176      2.00000
    363       0.5504      2.00000
    364       0.5611      2.00000
    365       0.6481      2.00000
    366       0.6820      2.00000
    367       0.6960      2.00000
    368       0.7128      2.00000
    369       0.7249      2.00000
    370       0.7747      2.00000
    371       0.8557      2.00000
    372       0.8796      2.00000
    373       0.9163      2.00000
    374       0.9411      2.00000
    375       0.9717      2.00000
    376       1.0017      2.00000
    377       1.0347      2.00000
    378       1.0538      2.00000
    379       1.0693      2.00000
    380       1.0971      2.00000
    381       1.1115      2.00000
    382       1.1291      2.00000
    383       1.1499      2.00000
    384       1.1612      2.00000
    385       1.1784      2.00000
    386       1.2103      2.00000
    387       1.2287      2.00000
    388       1.2448      2.00000
    389       1.2495      2.00000
    390       1.2565      2.00000
    391       1.2706      2.00000
    392       1.2889      2.00000
    393       1.3044      2.00000
    394       1.3327      2.00000
    395       1.3356      2.00000
    396       1.3462      2.00000
    397       1.3736      2.00000
    398       1.3822      2.00000
    399       1.3993      2.00000
    400       1.4118      2.00000
    401       1.4180      2.00000
    402       1.4353      2.00000
    403       1.4423      2.00000
    404       1.4555      2.00000
    405       1.4684      2.00000
    406       1.4832      2.00000
    407       1.4934      2.00000
    408       1.5038      2.00000
    409       1.5192      2.00000
    410       1.5307      2.00000
    411       1.5553      2.00000
    412       1.5797      2.00000
    413       1.5894      2.00000
    414       1.6138      2.00000
    415       1.6173      2.00000
    416       1.6243      2.00000
    417       1.6412      2.00000
    418       1.6680      2.00000
    419       1.6876      2.00000
    420       1.7069      2.00000
    421       1.7218      2.00000
    422       1.7454      2.00000
    423       1.7594      2.00000
    424       1.7868      2.00000
    425       1.8039      2.00000
    426       1.8175      2.00000
    427       1.8334      2.00000
    428       1.8780      2.00000
    429       1.9315      2.00000
    430       1.9662      2.00000
    431       1.9921      2.00000
    432       2.0445      2.00000
    433       7.2845      0.00000
    434       7.8719      0.00000
    435       8.0177      0.00000
    436       8.0782      0.00000
    437       8.1118      0.00000
    438       8.1240      0.00000
    439       8.2776      0.00000
    440       8.3680      0.00000
    441       8.3733      0.00000
    442       8.4430      0.00000
    443       8.4644      0.00000
    444       8.5070      0.00000
    445       8.5244      0.00000
    446       8.5730      0.00000
    447       8.6226      0.00000
    448       8.6437      0.00000
    449       8.6685      0.00000
    450       8.6987      0.00000
    451       8.7461      0.00000
    452       8.7477      0.00000
    453       8.7569      0.00000
    454       8.7921      0.00000
    455       8.8204      0.00000
    456       8.8416      0.00000
    457       8.8816      0.00000
    458       8.8917      0.00000
    459       8.9090      0.00000
    460       8.9265      0.00000
    461       8.9400      0.00000
    462       8.9498      0.00000
    463       8.9747      0.00000
    464       9.0119      0.00000
    465       9.0318      0.00000
    466       9.0369      0.00000
    467       9.0628      0.00000
    468       9.0846      0.00000
    469       9.0975      0.00000
    470       9.1124      0.00000
    471       9.1359      0.00000
    472       9.1476      0.00000
    473       9.1615      0.00000
    474       9.1761      0.00000
    475       9.1951      0.00000
    476       9.2127      0.00000
    477       9.2263      0.00000
    478       9.2385      0.00000
    479       9.2667      0.00000
    480       9.2790      0.00000
    481       9.2984      0.00000
    482       9.3172      0.00000
    483       9.3237      0.00000
    484       9.3378      0.00000
    485       9.3555      0.00000
    486       9.3668      0.00000
    487       9.3742      0.00000
    488       9.3790      0.00000
    489       9.4022      0.00000
    490       9.4228      0.00000
    491       9.4393      0.00000
    492       9.4463      0.00000
    493       9.4582      0.00000
    494       9.4899      0.00000
    495       9.5100      0.00000
    496       9.5164      0.00000
    497       9.5316      0.00000
    498       9.5467      0.00000
    499       9.5532      0.00000
    500       9.5594      0.00000
    501       9.5775      0.00000
    502       9.5941      0.00000
    503       9.6005      0.00000
    504       9.6058      0.00000
    505       9.6254      0.00000
    506       9.6366      0.00000
    507       9.6492      0.00000
    508       9.6520      0.00000
    509       9.6777      0.00000
    510       9.6891      0.00000
    511       9.6976      0.00000
    512       9.7185      0.00000
    513       9.7187      0.00000
    514       9.7459      0.00000
    515       9.7518      0.00000
    516       9.7598      0.00000
    517       9.8103      0.00000
    518       9.8269      0.00000
    519       9.8414      0.00000
    520       9.8529      0.00000
    521       9.8634      0.00000
    522       9.8799      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4036      2.00000
      2     -36.2611      2.00000
      3     -36.2388      2.00000
      4     -36.1969      2.00000
      5     -36.1689      2.00000
      6     -36.1233      2.00000
      7     -36.1134      2.00000
      8     -35.9669      2.00000
      9     -35.9013      2.00000
     10     -35.8977      2.00000
     11     -35.8567      2.00000
     12     -35.8091      2.00000
     13     -35.7829      2.00000
     14     -35.7589      2.00000
     15     -35.7564      2.00000
     16     -35.7349      2.00000
     17     -35.7149      2.00000
     18     -35.7135      2.00000
     19     -35.6928      2.00000
     20     -35.6923      2.00000
     21     -35.6537      2.00000
     22     -35.5417      2.00000
     23     -35.5341      2.00000
     24     -35.5289      2.00000
     25     -35.5287      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4343      2.00000
     29     -35.4316      2.00000
     30     -35.4304      2.00000
     31     -18.9203      2.00000
     32     -18.6643      2.00000
     33     -18.5962      2.00000
     34     -18.4174      2.00000
     35     -18.3817      2.00000
     36     -18.3457      2.00000
     37     -18.2915      2.00000
     38     -18.2820      2.00000
     39     -18.2272      2.00000
     40     -18.2111      2.00000
     41     -18.1216      2.00000
     42     -18.0995      2.00000
     43     -18.0372      2.00000
     44     -18.0351      2.00000
     45     -18.0183      2.00000
     46     -18.0005      2.00000
     47     -17.9804      2.00000
     48     -17.9109      2.00000
     49     -17.8501      2.00000
     50     -17.6726      2.00000
     51     -17.5803      2.00000
     52     -17.5446      2.00000
     53     -17.5224      2.00000
     54     -17.5063      2.00000
     55     -17.4705      2.00000
     56     -17.4290      2.00000
     57     -17.4019      2.00000
     58     -17.3852      2.00000
     59     -17.3557      2.00000
     60     -17.3421      2.00000
     61     -17.3359      2.00000
     62     -17.3107      2.00000
     63     -17.2909      2.00000
     64     -17.2435      2.00000
     65     -17.2232      2.00000
     66     -17.2159      2.00000
     67     -17.2114      2.00000
     68     -17.1932      2.00000
     69     -17.1808      2.00000
     70     -17.1800      2.00000
     71     -17.1671      2.00000
     72     -17.1439      2.00000
     73     -17.1316      2.00000
     74     -17.1119      2.00000
     75     -17.0946      2.00000
     76     -17.0804      2.00000
     77     -17.0643      2.00000
     78     -17.0445      2.00000
     79     -17.0373      2.00000
     80     -17.0272      2.00000
     81     -17.0195      2.00000
     82     -17.0118      2.00000
     83     -16.9988      2.00000
     84     -16.9854      2.00000
     85     -16.9767      2.00000
     86     -16.9688      2.00000
     87     -16.9589      2.00000
     88     -16.9559      2.00000
     89     -16.9504      2.00000
     90     -16.9372      2.00000
     91     -16.9236      2.00000
     92     -16.9207      2.00000
     93     -16.9023      2.00000
     94     -16.8960      2.00000
     95     -16.8861      2.00000
     96     -16.8683      2.00000
     97     -16.8617      2.00000
     98     -16.8482      2.00000
     99     -16.8377      2.00000
    100     -16.8282      2.00000
    101     -16.8200      2.00000
    102     -16.8116      2.00000
    103     -16.7940      2.00000
    104     -16.7851      2.00000
    105     -16.7833      2.00000
    106     -16.7764      2.00000
    107     -16.7676      2.00000
    108     -16.7661      2.00000
    109     -16.7443      2.00000
    110     -16.7378      2.00000
    111     -16.7294      2.00000
    112     -16.7248      2.00000
    113     -16.7094      2.00000
    114     -16.7011      2.00000
    115     -16.6987      2.00000
    116     -16.6839      2.00000
    117     -16.6748      2.00000
    118     -16.6728      2.00000
    119     -16.6520      2.00000
    120     -16.6417      2.00000
    121     -16.6228      2.00000
    122     -16.6171      2.00000
    123     -16.5991      2.00000
    124     -16.5909      2.00000
    125     -16.5846      2.00000
    126     -16.5723      2.00000
    127     -16.5659      2.00000
    128     -16.5533      2.00000
    129     -16.5444      2.00000
    130     -16.5427      2.00000
    131     -16.5314      2.00000
    132     -16.4867      2.00000
    133     -16.4676      2.00000
    134     -16.4344      2.00000
    135     -16.4315      2.00000
    136     -16.4002      2.00000
    137     -16.3985      2.00000
    138     -16.3666      2.00000
    139     -16.3367      2.00000
    140     -15.8113      2.00000
    141     -15.7271      2.00000
    142     -15.7089      2.00000
    143     -15.6537      2.00000
    144     -15.5868      2.00000
    145     -15.5288      2.00000
    146     -15.5194      2.00000
    147     -15.4863      2.00000
    148     -15.4498      2.00000
    149     -15.4110      2.00000
    150     -15.4041      2.00000
    151     -15.3846      2.00000
    152     -15.3554      2.00000
    153     -15.3388      2.00000
    154     -15.3334      2.00000
    155     -15.3209      2.00000
    156     -15.2939      2.00000
    157     -15.2765      2.00000
    158     -15.2411      2.00000
    159     -15.2204      2.00000
    160     -15.2099      2.00000
    161     -15.2090      2.00000
    162     -15.1953      2.00000
    163     -15.1909      2.00000
    164     -15.1727      2.00000
    165     -15.1707      2.00000
    166     -15.1666      2.00000
    167     -15.1606      2.00000
    168     -15.1317      2.00000
    169     -15.1063      2.00000
    170     -15.0940      2.00000
    171     -15.0820      2.00000
    172     -15.0712      2.00000
    173     -15.0465      2.00000
    174     -15.0430      2.00000
    175     -15.0276      2.00000
    176     -15.0077      2.00000
    177     -14.9970      2.00000
    178     -14.9847      2.00000
    179     -14.9789      2.00000
    180     -14.9571      2.00000
    181     -14.9352      2.00000
    182     -14.9205      2.00000
    183     -14.9131      2.00000
    184     -14.8911      2.00000
    185     -14.8876      2.00000
    186     -14.8645      2.00000
    187     -14.8573      2.00000
    188     -14.8439      2.00000
    189     -14.8236      2.00000
    190     -14.8078      2.00000
    191     -14.7918      2.00000
    192     -14.7667      2.00000
    193     -14.7568      2.00000
    194     -14.7296      2.00000
    195     -14.7196      2.00000
    196     -14.5498      2.00000
    197     -14.5298      2.00000
    198     -14.4562      2.00000
    199      -6.5069      2.00000
    200      -5.4374      2.00000
    201      -5.3602      2.00000
    202      -5.2414      2.00000
    203      -5.0863      2.00000
    204      -5.0787      2.00000
    205      -4.9893      2.00000
    206      -4.9680      2.00000
    207      -4.9633      2.00000
    208      -4.9339      2.00000
    209      -4.8784      2.00000
    210      -4.7982      2.00000
    211      -4.7903      2.00000
    212      -4.7509      2.00000
    213      -4.7080      2.00000
    214      -4.6750      2.00000
    215      -4.6600      2.00000
    216      -4.5995      2.00000
    217      -4.5356      2.00000
    218      -3.6956      2.00000
    219      -3.4654      2.00000
    220      -3.3936      2.00000
    221      -3.2708      2.00000
    222      -3.2428      2.00000
    223      -3.1489      2.00000
    224      -3.1119      2.00000
    225      -3.0945      2.00000
    226      -3.0789      2.00000
    227      -3.0647      2.00000
    228      -3.0176      2.00000
    229      -2.9988      2.00000
    230      -2.9799      2.00000
    231      -2.9584      2.00000
    232      -2.9437      2.00000
    233      -2.9201      2.00000
    234      -2.8996      2.00000
    235      -2.8641      2.00000
    236      -2.8346      2.00000
    237      -2.8152      2.00000
    238      -2.7923      2.00000
    239      -2.7675      2.00000
    240      -2.7497      2.00000
    241      -2.7422      2.00000
    242      -2.7382      2.00000
    243      -2.7214      2.00000
    244      -2.7039      2.00000
    245      -2.6944      2.00000
    246      -2.6656      2.00000
    247      -2.6628      2.00000
    248      -2.6329      2.00000
    249      -2.6197      2.00000
    250      -2.5936      2.00000
    251      -2.5773      2.00000
    252      -2.5717      2.00000
    253      -2.5558      2.00000
    254      -2.5539      2.00000
    255      -2.5104      2.00000
    256      -2.4957      2.00000
    257      -2.4747      2.00000
    258      -2.4414      2.00000
    259      -2.4116      2.00000
    260      -2.3982      2.00000
    261      -2.3960      2.00000
    262      -2.3786      2.00000
    263      -2.3431      2.00000
    264      -2.3335      2.00000
    265      -2.3029      2.00000
    266      -2.2797      2.00000
    267      -2.2573      2.00000
    268      -2.2236      2.00000
    269      -2.2042      2.00000
    270      -2.1872      2.00000
    271      -2.1794      2.00000
    272      -2.1460      2.00000
    273      -2.1200      2.00000
    274      -2.0796      2.00000
    275      -2.0194      2.00000
    276      -1.9440      2.00000
    277      -1.6339      2.00000
    278      -1.5827      2.00000
    279      -1.2224      2.00000
    280      -1.1330      2.00000
    281      -1.0716      2.00000
    282      -1.0362      2.00000
    283      -1.0023      2.00000
    284      -0.9731      2.00000
    285      -0.9547      2.00000
    286      -0.8827      2.00000
    287      -0.8688      2.00000
    288      -0.8140      2.00000
    289      -0.8104      2.00000
    290      -0.7839      2.00000
    291      -0.7664      2.00000
    292      -0.7578      2.00000
    293      -0.7206      2.00000
    294      -0.7093      2.00000
    295      -0.6993      2.00000
    296      -0.6845      2.00000
    297      -0.6736      2.00000
    298      -0.6462      2.00000
    299      -0.6300      2.00000
    300      -0.6206      2.00000
    301      -0.6107      2.00000
    302      -0.5573      2.00000
    303      -0.5465      2.00000
    304      -0.5390      2.00000
    305      -0.5237      2.00000
    306      -0.4922      2.00000
    307      -0.4663      2.00000
    308      -0.4540      2.00000
    309      -0.4371      2.00000
    310      -0.4269      2.00000
    311      -0.3835      2.00000
    312      -0.3771      2.00000
    313      -0.3721      2.00000
    314      -0.3520      2.00000
    315      -0.3438      2.00000
    316      -0.3167      2.00000
    317      -0.3092      2.00000
    318      -0.2989      2.00000
    319      -0.2885      2.00000
    320      -0.2788      2.00000
    321      -0.2665      2.00000
    322      -0.2408      2.00000
    323      -0.2310      2.00000
    324      -0.2206      2.00000
    325      -0.2103      2.00000
    326      -0.2043      2.00000
    327      -0.1810      2.00000
    328      -0.1673      2.00000
    329      -0.1409      2.00000
    330      -0.1281      2.00000
    331      -0.1234      2.00000
    332      -0.1185      2.00000
    333      -0.0884      2.00000
    334      -0.0676      2.00000
    335      -0.0512      2.00000
    336      -0.0139      2.00000
    337       0.0069      2.00000
    338       0.0133      2.00000
    339       0.0348      2.00000
    340       0.0458      2.00000
    341       0.0719      2.00000
    342       0.0859      2.00000
    343       0.0918      2.00000
    344       0.1252      2.00000
    345       0.1548      2.00000
    346       0.1729      2.00000
    347       0.1979      2.00000
    348       0.2150      2.00000
    349       0.2224      2.00000
    350       0.2458      2.00000
    351       0.2523      2.00000
    352       0.2800      2.00000
    353       0.3055      2.00000
    354       0.3361      2.00000
    355       0.3503      2.00000
    356       0.3833      2.00000
    357       0.4085      2.00000
    358       0.4226      2.00000
    359       0.4519      2.00000
    360       0.4775      2.00000
    361       0.4940      2.00000
    362       0.5256      2.00000
    363       0.5506      2.00000
    364       0.5553      2.00000
    365       0.6497      2.00000
    366       0.6712      2.00000
    367       0.6800      2.00000
    368       0.7074      2.00000
    369       0.7232      2.00000
    370       0.8384      2.00000
    371       0.8583      2.00000
    372       0.8755      2.00000
    373       0.9195      2.00000
    374       0.9457      2.00000
    375       0.9612      2.00000
    376       1.0009      2.00000
    377       1.0239      2.00000
    378       1.0446      2.00000
    379       1.0551      2.00000
    380       1.0837      2.00000
    381       1.0945      2.00000
    382       1.1062      2.00000
    383       1.1551      2.00000
    384       1.1734      2.00000
    385       1.1996      2.00000
    386       1.2153      2.00000
    387       1.2249      2.00000
    388       1.2435      2.00000
    389       1.2506      2.00000
    390       1.2599      2.00000
    391       1.2705      2.00000
    392       1.2832      2.00000
    393       1.3006      2.00000
    394       1.3302      2.00000
    395       1.3400      2.00000
    396       1.3473      2.00000
    397       1.3718      2.00000
    398       1.3924      2.00000
    399       1.3987      2.00000
    400       1.4095      2.00000
    401       1.4187      2.00000
    402       1.4297      2.00000
    403       1.4348      2.00000
    404       1.4639      2.00000
    405       1.4731      2.00000
    406       1.4800      2.00000
    407       1.5089      2.00000
    408       1.5115      2.00000
    409       1.5234      2.00000
    410       1.5381      2.00000
    411       1.5567      2.00000
    412       1.5722      2.00000
    413       1.5982      2.00000
    414       1.6084      2.00000
    415       1.6148      2.00000
    416       1.6230      2.00000
    417       1.6468      2.00000
    418       1.6600      2.00000
    419       1.6922      2.00000
    420       1.7027      2.00000
    421       1.7137      2.00000
    422       1.7357      2.00000
    423       1.7657      2.00000
    424       1.7812      2.00000
    425       1.8028      2.00000
    426       1.8168      2.00000
    427       1.8379      2.00000
    428       1.8747      2.00000
    429       1.9343      2.00000
    430       1.9672      2.00000
    431       1.9914      2.00000
    432       2.0441      2.00000
    433       7.2252      0.00000
    434       7.9339      0.00000
    435       7.9923      0.00000
    436       8.0688      0.00000
    437       8.0904      0.00000
    438       8.1374      0.00000
    439       8.2698      0.00000
    440       8.3308      0.00000
    441       8.3921      0.00000
    442       8.4688      0.00000
    443       8.4896      0.00000
    444       8.5196      0.00000
    445       8.5653      0.00000
    446       8.5944      0.00000
    447       8.6053      0.00000
    448       8.6244      0.00000
    449       8.6615      0.00000
    450       8.6877      0.00000
    451       8.7111      0.00000
    452       8.7303      0.00000
    453       8.7525      0.00000
    454       8.8053      0.00000
    455       8.8205      0.00000
    456       8.8460      0.00000
    457       8.8549      0.00000
    458       8.8819      0.00000
    459       8.8944      0.00000
    460       8.9428      0.00000
    461       8.9661      0.00000
    462       8.9772      0.00000
    463       9.0002      0.00000
    464       9.0133      0.00000
    465       9.0262      0.00000
    466       9.0473      0.00000
    467       9.0518      0.00000
    468       9.0904      0.00000
    469       9.1035      0.00000
    470       9.1275      0.00000
    471       9.1411      0.00000
    472       9.1591      0.00000
    473       9.1874      0.00000
    474       9.1927      0.00000
    475       9.2163      0.00000
    476       9.2226      0.00000
    477       9.2318      0.00000
    478       9.2414      0.00000
    479       9.2454      0.00000
    480       9.2688      0.00000
    481       9.2861      0.00000
    482       9.2996      0.00000
    483       9.3276      0.00000
    484       9.3436      0.00000
    485       9.3607      0.00000
    486       9.3631      0.00000
    487       9.3660      0.00000
    488       9.3955      0.00000
    489       9.3988      0.00000
    490       9.4126      0.00000
    491       9.4184      0.00000
    492       9.4312      0.00000
    493       9.4689      0.00000
    494       9.4727      0.00000
    495       9.5006      0.00000
    496       9.5203      0.00000
    497       9.5390      0.00000
    498       9.5426      0.00000
    499       9.5667      0.00000
    500       9.5750      0.00000
    501       9.5831      0.00000
    502       9.5897      0.00000
    503       9.6027      0.00000
    504       9.6133      0.00000
    505       9.6293      0.00000
    506       9.6460      0.00000
    507       9.6578      0.00000
    508       9.6716      0.00000
    509       9.6888      0.00000
    510       9.6993      0.00000
    511       9.7049      0.00000
    512       9.7142      0.00000
    513       9.7240      0.00000
    514       9.7468      0.00000
    515       9.7557      0.00000
    516       9.7854      0.00000
    517       9.8030      0.00000
    518       9.8085      0.00000
    519       9.8293      0.00000
    520       9.8468      0.00000
    521       9.8689      0.00000
    522       9.8750      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.146   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16947.70794-16761.15089-15833.40406    18.81824    -8.32138   -55.73423
  Hartree  5564.20386  5657.69895  6094.38162    10.18882     4.05790   -25.50237
  E(xc)   -4053.99038 -4053.29732 -4048.99899     0.15406    -0.25298    -0.13033
  Local   -1895.97516 -2158.20515 -3455.95794   -23.50115    -5.07240    74.46678
  n-local -2183.63765 -2183.12039 -2199.92182     0.78308     0.99151    -0.62117
  augment  1164.21632  1163.22491  1164.79829    -0.48979     0.43758     0.53475
  Kinetic 15140.38289 15120.41019 15066.45077    -9.86584     7.10917     6.72989
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.60457   -50.53622   -48.74864    -3.91258    -1.05060    -0.25669
  in kB     -47.52910   -49.41801   -47.66998    -3.82600    -1.02735    -0.25101
  external pressure =      -48.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.360E+01 0.100E+03   -.113E+03 0.603E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.387E-04 0.223E-04 -.279E-03
   0.972E+02 0.239E+01 0.100E+03   -.118E+03 0.530E+01 -.126E+03   0.203E+02 -.768E+01 0.264E+02   -.590E-04 -.797E-04 0.122E-03
   0.106E+03 0.784E+01 0.894E+02   -.124E+03 0.231E+01 -.115E+03   0.178E+02 -.102E+02 0.257E+02   -.168E-03 0.126E-03 0.162E-03
   -.884E+02 0.443E+01 -.964E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   -.937E-04 0.116E-03 -.291E-03
   -.112E+03 0.390E+01 -.105E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.922E+01 -.275E+02   0.467E-04 -.391E-06 0.508E-03
   -.894E+02 -.148E+01 -.100E+03   0.106E+03 -.905E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.103E-04 0.560E-05 -.173E-03
   -.502E+02 0.788E+02 0.999E+02   0.511E+02 -.987E+02 -.126E+03   -.861E+00 0.199E+02 0.265E+02   0.125E-04 -.132E-04 -.253E-03
   -.560E+02 0.764E+02 0.101E+03   0.600E+02 -.971E+02 -.128E+03   -.404E+01 0.207E+02 0.270E+02   -.686E-05 0.527E-04 0.110E-03
   -.616E+02 0.897E+02 0.844E+02   0.618E+02 -.110E+03 -.109E+03   -.215E+00 0.203E+02 0.249E+02   0.234E-03 -.328E-04 0.234E-03
   0.401E+02 -.730E+02 -.970E+02   -.388E+02 0.926E+02 0.123E+03   -.132E+01 -.196E+02 -.264E+02   0.116E-03 0.229E-05 -.221E-03
   0.677E+02 -.870E+02 -.105E+03   -.703E+02 0.108E+03 0.132E+03   0.258E+01 -.206E+02 -.276E+02   -.253E-04 0.139E-03 0.469E-03
   0.452E+02 -.748E+02 -.101E+03   -.447E+02 0.945E+02 0.128E+03   -.520E+00 -.197E+02 -.274E+02   -.145E-04 0.291E-05 -.177E-03
   -.419E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.992E+01 0.269E+02   0.566E-04 0.516E-04 -.270E-03
   -.358E+02 -.826E+02 0.990E+02   0.526E+02 0.917E+02 -.127E+03   -.168E+02 -.914E+01 0.278E+02   0.104E-03 0.138E-03 -.122E-04
   -.434E+02 -.920E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.879E+01 0.262E+02   0.105E-03 0.177E-03 0.324E-03
   0.399E+02 0.689E+02 -.106E+03   -.569E+02 -.764E+02 0.133E+03   0.170E+02 0.759E+01 -.274E+02   0.807E-04 -.450E-05 -.278E-03
   0.546E+02 0.687E+02 -.103E+03   -.726E+02 -.764E+02 0.131E+03   0.180E+02 0.778E+01 -.282E+02   0.463E-04 -.385E-03 0.915E-04
   0.413E+02 0.766E+02 -.102E+03   -.586E+02 -.854E+02 0.130E+03   0.173E+02 0.883E+01 -.278E+02   0.204E-04 -.912E-04 -.225E-03
   -.913E+02 -.483E+01 0.101E+03   0.109E+03 -.439E+01 -.128E+03   -.173E+02 0.922E+01 0.273E+02   0.126E-03 0.897E-04 -.472E-03
   -.997E+02 -.302E+00 0.986E+02   0.116E+03 -.928E+01 -.127E+03   -.164E+02 0.958E+01 0.287E+02   -.175E-03 0.235E-04 0.628E-03
   -.917E+02 -.615E+00 0.103E+03   0.109E+03 -.903E+01 -.130E+03   -.170E+02 0.964E+01 0.264E+02   0.464E-04 0.417E-04 -.226E-04
   0.855E+02 0.470E+00 -.102E+03   -.102E+03 0.101E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.442E-04 0.296E-04 -.454E-03
   0.871E+02 0.908E-01 -.896E+02   -.102E+03 0.108E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.124E-03 0.123E-03 0.574E-03
   0.849E+02 0.559E+01 -.101E+03   -.101E+03 0.434E+01 0.130E+03   0.164E+02 -.993E+01 -.281E+02   -.126E-03 0.134E-03 -.344E-04
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.970E-01 -.200E+02 0.272E+02   -.788E-04 0.651E-04 -.496E-03
   0.587E+02 -.798E+02 0.100E+03   -.586E+02 0.994E+02 -.129E+03   -.121E+00 -.196E+02 0.283E+02   0.192E-03 0.649E-04 0.549E-03
   0.496E+02 -.788E+02 0.103E+03   -.495E+02 0.984E+02 -.130E+03   -.732E-01 -.196E+02 0.266E+02   -.474E-04 -.648E-05 -.580E-04
   -.446E+02 0.752E+02 -.102E+03   0.432E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   0.236E-04 0.892E-05 -.471E-03
   -.473E+02 0.805E+02 -.839E+02   0.440E+02 -.999E+02 0.110E+03   0.333E+01 0.194E+02 -.256E+02   0.114E-03 0.164E-03 0.531E-03
   -.497E+02 0.761E+02 -.100E+03   0.491E+02 -.960E+02 0.128E+03   0.600E+00 0.199E+02 -.281E+02   0.274E-04 -.598E-04 -.276E-04
   0.424E+02 0.838E+02 0.101E+03   -.593E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   0.129E-04 -.881E-04 -.498E-03
   0.516E+02 0.621E+02 0.106E+03   -.672E+02 -.724E+02 -.131E+03   0.156E+02 0.103E+02 0.257E+02   0.238E-03 0.943E-03 0.608E-03
   0.459E+02 0.806E+02 0.991E+02   -.632E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.683E-04 -.128E-04 -.972E-04
   -.445E+02 -.762E+02 -.101E+03   0.621E+02 0.855E+02 0.127E+03   -.176E+02 -.922E+01 -.269E+02   0.565E-04 -.474E-04 -.464E-03
   -.498E+02 -.763E+02 -.103E+03   0.679E+02 0.855E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   -.672E-05 0.597E-04 0.504E-03
   -.410E+02 -.831E+02 -.982E+02   0.585E+02 0.939E+02 0.126E+03   -.176E+02 -.108E+02 -.277E+02   0.692E-04 -.164E-03 0.429E-04
   -.651E+02 -.237E+02 -.203E+01   0.909E+02 0.428E+02 0.240E+01   -.258E+02 -.191E+02 -.364E+00   -.748E-04 -.986E-04 -.397E-03
   -.747E+02 -.257E+02 -.910E+01   0.101E+03 0.449E+02 0.106E+02   -.259E+02 -.192E+02 -.146E+01   -.126E-03 -.810E-04 0.394E-03
   -.655E+02 -.249E+02 0.215E+00   0.915E+02 0.438E+02 0.165E+00   -.260E+02 -.189E+02 -.373E+00   -.471E-04 -.222E-03 -.370E-05
   0.619E+02 0.247E+02 0.292E+01   -.877E+02 -.435E+02 -.337E+01   0.259E+02 0.188E+02 0.449E+00   -.624E-04 -.771E-04 -.463E-03
   0.764E+02 0.207E+02 0.144E+01   -.100E+03 -.421E+02 -.186E+01   0.239E+02 0.213E+02 0.410E+00   -.177E-03 -.385E-04 0.652E-03
   0.643E+02 0.228E+02 0.220E+01   -.900E+02 -.419E+02 -.216E+01   0.257E+02 0.191E+02 -.402E-01   -.953E-04 -.958E-04 -.126E-03
   0.523E+02 -.410E+02 -.210E+01   -.819E+02 0.537E+02 0.226E+01   0.295E+02 -.127E+02 -.158E+00   0.108E-03 0.129E-05 -.410E-03
   0.531E+02 -.347E+02 -.600E+01   -.824E+02 0.485E+02 0.575E+01   0.293E+02 -.138E+02 0.247E+00   0.580E-04 -.867E-04 0.280E-03
   0.509E+02 -.486E+02 0.368E+01   -.802E+02 0.616E+02 -.320E+01   0.293E+02 -.130E+02 -.475E+00   0.157E-03 -.310E-04 0.837E-04
   -.521E+02 0.472E+02 0.248E+01   0.813E+02 -.600E+02 -.299E+01   -.292E+02 0.128E+02 0.500E+00   0.419E-04 -.329E-04 -.421E-03
   -.611E+02 0.145E+02 0.418E+01   0.919E+02 -.252E+02 -.456E+01   -.308E+02 0.107E+02 0.398E+00   -.156E-03 0.231E-03 0.460E-03
   -.522E+02 0.426E+02 0.223E+01   0.816E+02 -.553E+02 -.230E+01   -.294E+02 0.128E+02 0.737E-01   0.100E-03 0.815E-05 -.159E-03
   0.112E+02 0.664E+02 0.338E+01   -.746E+01 -.982E+02 -.369E+01   -.376E+01 0.319E+02 0.305E+00   -.485E-04 0.853E-04 -.377E-03
   0.697E+01 0.693E+02 0.397E+01   -.219E+01 -.101E+03 -.452E+01   -.477E+01 0.317E+02 0.531E+00   -.302E-03 0.818E-04 0.380E-03
   0.963E+01 0.707E+02 0.782E+01   -.589E+01 -.103E+03 -.816E+01   -.374E+01 0.319E+02 0.337E+00   -.107E-03 0.977E-04 0.996E-04
   -.874E+01 -.704E+02 -.829E+01   0.527E+01 0.102E+03 0.915E+01   0.346E+01 -.321E+02 -.859E+00   0.397E-05 0.702E-04 -.411E-03
   0.111E+02 -.589E+02 -.378E+01   -.182E+02 0.902E+02 0.396E+01   0.708E+01 -.314E+02 -.179E+00   -.208E-03 0.163E-03 0.520E-03
   -.108E+02 -.660E+02 -.276E+01   0.703E+01 0.978E+02 0.333E+01   0.376E+01 -.318E+02 -.563E+00   -.258E-04 0.110E-03 -.163E-03
   -.859E+02 0.131E+02 0.459E+01   0.114E+03 0.167E+01 -.556E+01   -.285E+02 -.148E+02 0.967E+00   -.139E-05 0.568E-04 -.351E-03
   -.826E+02 0.467E+01 0.216E+02   0.110E+03 0.110E+02 -.253E+02   -.279E+02 -.157E+02 0.364E+01   -.197E-04 0.124E-03 0.226E-03
   -.873E+02 0.165E+02 0.332E+01   0.116E+03 -.147E+01 -.382E+01   -.285E+02 -.150E+02 0.502E+00   0.539E-05 0.141E-03 0.395E-04
   0.855E+02 -.135E+02 -.323E+01   -.114E+03 -.122E+01 0.303E+01   0.286E+02 0.148E+02 0.201E+00   -.488E-04 0.723E-04 -.397E-03
   0.641E+02 0.102E+02 -.173E+02   -.904E+02 -.268E+02 0.191E+02   0.262E+02 0.166E+02 -.184E+01   -.104E-03 0.958E-04 0.502E-03
   0.852E+02 -.123E+02 0.273E+01   -.114E+03 -.259E+01 -.296E+01   0.284E+02 0.148E+02 0.229E+00   0.136E-04 0.368E-04 -.147E-03
   0.321E+02 -.807E+02 0.499E+01   -.592E+02 0.979E+02 -.602E+01   0.270E+02 -.172E+02 0.103E+01   -.433E-04 0.232E-04 -.350E-03
   0.328E+02 -.754E+02 0.706E+01   -.601E+02 0.924E+02 -.990E+01   0.272E+02 -.170E+02 0.285E+01   0.124E-03 -.824E-04 0.203E-03
   0.322E+02 -.866E+02 0.481E+01   -.594E+02 0.104E+03 -.543E+01   0.273E+02 -.175E+02 0.631E+00   -.923E-04 0.558E-04 -.296E-04
   -.337E+02 0.833E+02 -.208E+01   0.609E+02 -.101E+03 0.166E+01   -.272E+02 0.176E+02 0.423E+00   -.704E-04 0.164E-04 -.427E-03
   -.547E+02 0.531E+02 -.234E+01   0.827E+02 -.668E+02 0.325E+01   -.280E+02 0.136E+02 -.916E+00   0.147E-03 -.171E-03 0.574E-03
   -.319E+02 0.801E+02 0.504E+00   0.590E+02 -.973E+02 -.472E+00   -.271E+02 0.172E+02 -.315E-01   -.546E-04 0.197E-04 -.131E-03
   0.552E+02 0.674E+02 -.240E+01   -.566E+02 -.994E+02 0.230E+01   0.141E+01 0.320E+02 0.964E-01   0.210E-04 -.457E-04 -.376E-03
   0.675E+02 0.702E+02 -.942E+01   -.704E+02 -.102E+03 0.991E+01   0.283E+01 0.322E+02 -.492E+00   0.166E-05 -.177E-03 0.332E-03
   0.559E+02 0.639E+02 -.433E+01   -.574E+02 -.959E+02 0.556E+01   0.143E+01 0.321E+02 -.121E+01   -.272E-04 -.117E-03 -.126E-03
   -.519E+02 -.670E+02 0.100E+02   0.533E+02 0.989E+02 -.121E+02   -.139E+01 -.319E+02 0.210E+01   0.253E-04 -.122E-03 -.381E-03
   -.433E+02 -.664E+02 0.176E+02   0.434E+02 0.980E+02 -.212E+02   -.906E-01 -.316E+02 0.351E+01   -.151E-03 -.407E-03 0.868E-03
   -.546E+02 -.686E+02 0.808E+01   0.560E+02 0.101E+03 -.908E+01   -.140E+01 -.321E+02 0.988E+00   0.257E-04 -.642E-04 -.100E-03
   -.112E+00 0.228E+00 0.306E+02   0.285E+00 0.194E+00 -.635E+02   -.175E+00 -.424E+00 0.329E+02   0.202E-04 0.748E-05 -.344E-03
   -.964E+01 -.202E+02 0.177E+02   0.156E+02 0.335E+02 -.474E+02   -.595E+01 -.133E+02 0.296E+02   -.103E-03 -.467E-03 0.180E-02
   0.227E+01 0.353E+01 0.497E+02   -.224E+01 -.316E+01 -.826E+02   -.309E-01 -.376E+00 0.328E+02   0.396E-04 0.704E-04 -.352E-03
   -.339E+00 -.925E+00 0.288E+02   0.955E+00 0.225E+01 -.615E+02   -.620E+00 -.133E+01 0.327E+02   0.656E-04 0.592E-04 -.611E-03
   0.387E+02 0.857E+02 -.425E+01   -.511E+02 -.121E+03 -.110E+02   0.124E+02 0.351E+02 0.153E+02   -.212E-03 -.805E-03 0.201E-02
   0.252E+00 0.249E+00 0.341E+02   -.252E+00 0.493E-01 -.670E+02   -.867E-03 -.299E+00 0.329E+02   0.115E-04 -.113E-06 -.864E-04
   0.106E+03 0.454E+02 0.304E+01   -.104E+03 -.462E+02 -.297E+01   -.190E+01 0.824E+00 -.732E-01   0.397E-04 -.505E-04 -.674E-03
   0.984E+02 0.320E+02 -.147E+02   -.964E+02 -.328E+02 0.140E+02   -.194E+01 0.834E+00 0.743E+00   0.189E-03 0.233E-03 0.124E-02
   0.113E+03 0.482E+02 0.190E+02   -.111E+03 -.490E+02 -.181E+02   -.183E+01 0.808E+00 -.826E+00   -.205E-04 -.360E-04 -.272E-03
   -.107E+03 -.477E+02 -.286E+01   0.105E+03 0.485E+02 0.242E+01   0.198E+01 -.768E+00 0.437E+00   0.181E-03 0.361E-04 -.905E-03
   -.111E+03 -.665E+02 -.749E+01   0.108E+03 0.656E+02 0.757E+01   0.272E+01 0.987E+00 -.106E+00   0.132E-03 0.877E-05 0.144E-02
   -.108E+03 -.466E+02 0.159E+02   0.106E+03 0.474E+02 -.153E+02   0.201E+01 -.782E+00 -.544E+00   0.847E-04 -.125E-04 -.202E-03
   -.965E+02 0.696E+02 0.428E+01   0.962E+02 -.675E+02 -.423E+01   0.343E+00 -.210E+01 -.474E-01   0.121E-03 0.662E-04 -.707E-03
   -.913E+02 0.618E+02 -.162E+02   0.911E+02 -.601E+02 0.150E+02   0.194E+00 -.175E+01 0.117E+01   0.277E-04 0.294E-03 0.605E-03
   -.985E+02 0.793E+02 0.268E+02   0.984E+02 -.773E+02 -.260E+02   0.109E+00 -.206E+01 -.808E+00   0.186E-03 0.134E-03 0.400E-04
   0.898E+02 -.722E+02 -.320E+00   -.896E+02 0.701E+02 0.120E+00   -.261E+00 0.212E+01 0.201E+00   0.330E-04 0.856E-04 -.819E-03
   0.111E+03 -.380E+02 -.526E+01   -.108E+03 0.362E+02 0.543E+01   -.251E+01 0.184E+01 -.180E+00   0.870E-04 0.117E-03 0.108E-02
   0.954E+02 -.699E+02 0.114E+02   -.951E+02 0.677E+02 -.109E+02   -.326E+00 0.212E+01 -.506E+00   -.521E-04 0.990E-04 -.248E-03
   -.109E+02 -.118E+03 0.530E+01   0.927E+01 0.117E+03 -.519E+01   0.162E+01 0.135E+01 -.110E+00   -.708E-04 0.191E-04 -.701E-03
   -.420E+01 -.111E+03 -.153E+02   0.288E+01 0.109E+03 0.145E+02   0.129E+01 0.146E+01 0.786E+00   0.482E-03 0.220E-03 0.616E-03
   -.754E+01 -.120E+03 0.320E+02   0.589E+01 0.119E+03 -.311E+02   0.164E+01 0.121E+01 -.928E+00   -.146E-03 0.276E-04 -.192E-04
   0.143E+02 0.112E+03 -.534E+01   -.126E+02 -.110E+03 0.490E+01   -.169E+01 -.129E+01 0.437E+00   0.421E-04 -.114E-04 -.905E-03
   -.432E+02 0.110E+03 -.470E+01   0.421E+02 -.107E+03 0.464E+01   0.103E+01 -.295E+01 0.538E-01   0.483E-03 0.295E-03 0.101E-02
   0.117E+02 0.117E+03 0.113E+02   -.101E+02 -.116E+03 -.108E+02   -.163E+01 -.131E+01 -.476E+00   -.118E-04 -.727E-04 -.295E-03
   0.389E+01 0.751E+01 -.679E+02   -.364E+01 -.743E+01 0.674E+02   -.252E+00 -.855E-01 0.478E+00   -.146E-03 0.109E-04 -.254E-03
   -.139E+02 -.250E+01 -.317E+02   0.135E+02 0.237E+01 0.326E+02   0.383E+00 0.114E+00 -.920E+00   0.659E-05 -.388E-04 0.342E-03
   0.229E+01 0.454E+00 -.470E+02   -.223E+01 -.450E+00 0.474E+02   -.665E-01 -.924E-02 -.398E+00   0.120E-04 0.604E-04 -.491E-03
   0.186E+01 0.147E+02 0.371E+02   -.173E+01 -.143E+02 -.379E+02   -.128E+00 -.336E+00 0.769E+00   0.607E-04 -.172E-04 -.217E-03
   0.345E+01 -.936E+01 0.677E+02   -.376E+01 0.939E+01 -.667E+02   0.306E+00 -.287E-01 -.963E+00   -.186E-03 0.688E-04 0.487E-03
   -.101E+01 -.647E+00 0.568E+02   0.100E+01 0.647E+00 -.567E+02   0.245E-02 0.848E-03 -.125E+00   -.690E-05 0.720E-04 -.517E-03
   0.465E+01 0.469E+00 -.611E+02   -.451E+01 -.485E+00 0.609E+02   -.139E+00 0.108E-01 0.203E+00   0.620E-05 0.151E-03 -.922E-03
   0.977E+01 -.200E+02 -.629E+02   -.100E+02 0.198E+02 0.621E+02   0.278E+00 0.275E+00 0.760E+00   -.198E-03 -.939E-04 0.116E-02
   0.376E+01 -.163E+01 -.382E+02   -.370E+01 0.161E+01 0.391E+02   -.590E-01 0.693E-02 -.873E+00   -.598E-04 0.165E-03 -.585E-04
   -.563E+01 0.395E+01 0.439E+02   0.558E+01 -.391E+01 -.443E+02   0.462E-01 -.398E-01 0.455E+00   -.273E-04 0.226E-04 -.900E-03
   -.121E+02 0.246E+02 0.311E+02   0.121E+02 -.245E+02 -.321E+02   -.193E-01 -.115E+00 0.967E+00   -.183E-03 -.228E-03 0.116E-02
   -.462E+01 -.145E+01 0.702E+02   0.449E+01 0.147E+01 -.696E+02   0.128E+00 -.245E-01 -.570E+00   0.169E-05 0.225E-05 0.204E-04
   0.103E+02 0.412E+02 0.153E+01   -.114E+02 -.404E+02 -.138E+01   0.102E+01 -.737E+00 -.155E+00   -.518E-04 -.785E-05 -.282E-03
   0.103E+02 0.361E+02 0.694E+01   -.114E+02 -.355E+02 -.690E+01   0.110E+01 -.622E+00 -.479E-01   0.238E-04 -.152E-05 0.199E-03
   0.851E+01 0.452E+02 0.110E+01   -.952E+01 -.444E+02 -.677E+00   0.100E+01 -.807E+00 -.425E+00   -.261E-04 -.106E-04 0.628E-04
   -.667E+01 -.431E+02 -.113E+00   0.765E+01 0.422E+02 -.531E-01   -.984E+00 0.842E+00 0.168E+00   -.737E-04 -.753E-04 -.368E-03
   -.196E+02 -.312E+02 -.534E+01   0.214E+02 0.301E+02 0.522E+01   -.184E+01 0.107E+01 0.102E+00   0.388E-04 0.266E-04 0.501E-03
   -.986E+01 -.409E+02 0.272E+01   0.109E+02 0.401E+02 -.231E+01   -.102E+01 0.801E+00 -.399E+00   0.168E-04 -.297E-04 -.132E-04
   -.411E+02 -.129E+02 0.145E+01   0.409E+02 0.117E+02 -.132E+01   0.155E+00 0.127E+01 -.132E+00   -.871E-04 -.452E-04 -.227E-03
   -.422E+02 -.149E+02 0.276E+01   0.420E+02 0.136E+02 -.321E+01   0.214E+00 0.127E+01 0.438E+00   -.449E-04 -.547E-04 0.295E-03
   -.442E+02 -.137E+02 0.225E+00   0.439E+02 0.126E+02 0.439E+00   0.306E+00 0.112E+01 -.656E+00   -.788E-04 -.233E-04 0.126E-03
   0.404E+02 0.141E+02 0.105E+01   -.402E+02 -.128E+02 -.103E+01   -.263E+00 -.126E+01 -.168E-01   -.121E-03 -.559E-04 -.327E-03
   0.484E+02 -.857E+00 -.121E+01   -.483E+02 0.300E+01 0.131E+01   -.530E-01 -.216E+01 -.108E+00   -.416E-04 -.128E-04 0.398E-03
   0.411E+02 0.125E+02 0.225E+01   -.409E+02 -.111E+02 -.192E+01   -.181E+00 -.132E+01 -.326E+00   -.867E-04 -.123E-04 -.950E-04
   0.314E+02 -.282E+02 -.258E+00   -.303E+02 0.287E+02 0.422E+00   -.112E+01 -.523E+00 -.159E+00   0.184E-04 -.593E-04 -.286E-03
   0.321E+02 -.271E+02 -.707E+01   -.313E+02 0.274E+02 0.668E+01   -.720E+00 -.268E+00 0.377E+00   -.997E-04 -.284E-03 0.195E-03
   0.316E+02 -.350E+02 0.401E+01   -.304E+02 0.354E+02 -.335E+01   -.114E+01 -.438E+00 -.661E+00   0.347E-04 -.145E-03 -.177E-04
   -.300E+02 0.279E+02 0.860E+00   0.288E+02 -.284E+02 -.100E+01   0.126E+01 0.592E+00 0.140E+00   -.612E-04 -.132E-03 -.417E-03
   -.182E+02 0.939E+01 0.873E+01   0.179E+02 -.102E+02 -.705E+01   0.367E+00 0.783E+00 -.170E+01   -.957E-04 -.220E-03 0.333E-03
   -.319E+02 0.287E+02 0.252E+01   0.307E+02 -.291E+02 -.207E+01   0.120E+01 0.451E+00 -.445E+00   0.177E-04 -.552E-04 -.418E-04
   0.123E+01 0.217E+01 -.744E+02   -.138E+01 -.245E+01 0.822E+02   0.151E+00 0.287E+00 -.785E+01   0.716E-05 -.205E-05 -.542E-04
   -.172E+01 -.926E+01 -.751E+02   0.248E+01 0.117E+02 0.826E+02   -.776E+00 -.254E+01 -.758E+01   0.374E-05 -.512E-05 0.188E-03
   -.548E-01 0.421E+00 -.751E+02   0.575E-01 -.484E+00 0.830E+02   -.474E-02 0.590E-01 -.785E+01   0.206E-05 0.319E-06 -.347E-04
   0.344E+00 0.867E+00 -.752E+02   -.391E+00 -.961E+00 0.831E+02   0.451E-01 0.915E-01 -.786E+01   0.322E-05 0.150E-05 -.893E-04
   -.840E+01 -.181E+02 0.382E+02   0.102E+02 0.230E+02 -.422E+02   -.176E+01 -.478E+01 0.402E+01   0.557E-04 0.127E-03 0.597E-04
   0.286E+00 0.125E+01 -.735E+02   -.308E+00 -.139E+01 0.813E+02   0.197E-01 0.134E+00 -.784E+01   0.315E-05 0.540E-05 -.675E-05
   0.993E+01 0.208E+02 -.697E+02   -.113E+02 -.238E+02 0.768E+02   0.142E+01 0.311E+01 -.709E+01   0.563E-04 0.845E-04 0.894E-06
 -----------------------------------------------------------------------------------------------
   -.361E+01 -.137E+02 -.132E+03   -.380E-12 -.181E-12 0.128E-12   0.361E+01 0.137E+02 0.132E+03   -.112E-03 0.639E-03 0.266E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84375      0.70549      0.43000        -0.003432     -0.001534     -0.000085
      2.71534      0.62275      7.39371         0.015051      0.007419     -0.008964
      2.84811      0.68451     14.24939        -0.004264     -0.005377      0.003870
      1.89926      7.53917      6.37993        -0.000320     -0.006470     -0.002001
      2.06786      7.56629     13.26643         0.019478      0.000691      0.003353
      1.89793      7.55736     20.20883         0.003731     -0.003642      0.000194
      7.57016      2.12689      0.44410        -0.000241     -0.001933     -0.000208
      7.68241      2.09104      7.40740        -0.012441      0.000710     -0.007658
      7.48582      2.12988     14.27702        -0.000689      0.002807      0.005486
     -2.67335      6.12852      6.35813        -0.012133     -0.001987      0.003165
     -2.86796      6.22435     13.23509        -0.015242     -0.000772     -0.002381
     -2.71743      6.14319     20.19482        -0.004022     -0.001197     -0.000866
      3.95173      5.46309      0.42190        -0.001866     -0.004956     -0.003586
      3.94281      5.37206      7.32550        -0.007177     -0.011247     -0.000641
      3.92815      5.35804     14.20840        -0.007759     -0.017782     -0.010432
      0.83792      2.93257      6.42405        -0.003729      0.001062     -0.006594
      0.77456      2.74948     13.35471         0.004250      0.049440      0.028843
      0.83789      2.89780     20.22698        -0.001807      0.004618      0.002030
      1.93160      7.61833      3.88501        -0.005049     -0.006234     -0.005132
      1.94797      7.55376     10.77781         0.000852     -0.002207      0.000423
      1.92368      7.59006     17.70724        -0.003183     -0.004135     -0.002158
      2.93103      0.73781      2.93219         0.001285     -0.004698     -0.001494
      3.01688      0.72708      9.88147        -0.002902     -0.009688     -0.005594
      2.90331      0.68729     16.75120         0.004989     -0.008817     -0.002028
     -2.71218      6.15956      3.85849        -0.001834     -0.002204      0.000122
     -2.74052      6.17256     10.74815        -0.008844     -0.004148     -0.001798
     -2.73648      6.15079     17.69188         0.000521      0.001330     -0.002516
      7.46713      2.16805      2.94333        -0.003071     -0.000694     -0.001046
      7.34498      2.19185      9.88098         0.006917     -0.013299     -0.003392
      7.45759      2.15915     16.77547        -0.002854      0.000274      0.001392
      0.83142      2.73946      3.92338        -0.004275     -0.005092     -0.006975
      0.75196      2.43559     10.91029         0.010673      0.011151      0.010664
      0.81888      2.80714     17.72860        -0.002481     -0.005629      0.000279
      3.96818      5.43530      2.92385        -0.003286      0.001720     -0.005164
      3.96743      5.41762      9.83718        -0.000719     -0.021561     -0.002636
      3.95121      5.45288     16.71903        -0.005374      0.014353     -0.015165
     -0.83197      4.04006      1.69794         0.000769      0.001851      0.001761
     -0.83523      4.02854      8.69673         0.006006     -0.008772     -0.001216
     -0.86194      4.02581     15.50942         0.001424      0.007773      0.007016
      5.63688      4.26669      5.10140        -0.001331     -0.002634     -0.001941
      5.66324      4.20772     12.00134         0.007992     -0.011904     -0.003277
      5.62279      4.25603     18.94057         0.000355      0.003301     -0.002769
      1.72069      5.54212      1.68262        -0.005690     -0.002043     -0.001470
      1.72070      5.56361      8.59882        -0.006693     -0.008652     -0.001384
      1.70789      5.51063     15.48091        -0.012838     -0.003564     -0.004261
      3.06698      2.74596      5.15023        -0.004409      0.001221     -0.003635
      3.02850      2.63875     12.07320         0.006006     -0.001908      0.010930
      3.06830      2.75360     18.95044        -0.005856     -0.001377      0.002230
     -0.84830      7.01049      1.65870        -0.001046     -0.006551     -0.002255
     -0.82122      7.00160      8.57140         0.005121     -0.006220     -0.009747
     -0.86146      6.97267     15.46374         0.001517     -0.013496     -0.005148
      5.67267      1.30727      5.17346        -0.002881     -0.009183     -0.001675
      5.66477      1.24789     12.06748         0.000802     -0.010689      0.002148
      5.64498      1.28592     18.96796         0.000839     -0.009051      0.004356
      5.03977      1.04896      1.62073        -0.002324     -0.003608     -0.001737
      4.99998      1.06467      8.41902         0.006223     -0.004830      0.006507
      5.02891      1.01402     15.45428        -0.002772     -0.007319     -0.002632
     -0.24302      7.27446      5.11867        -0.003934     -0.005881      0.000542
     -0.13699      7.18272     12.11765         0.005413     -0.008054      0.007015
     -0.24351      7.24688     18.93574        -0.002122     -0.004645      0.005327
      6.16080      3.85114      1.62820        -0.000419     -0.002420      0.000832
      6.16402      3.84431      8.45812        -0.000497     -0.004108      0.008723
      6.13041      3.85700     15.47975        -0.001473     -0.002992      0.006844
     -1.35221      4.42913      5.09020        -0.003671     -0.000447      0.003591
     -1.37456      4.54481     12.07815         0.000587      0.000695     -0.004845
     -1.36874      4.44347     18.93434        -0.000646     -0.001581      0.000912
      3.16377      3.42016      1.66548        -0.001413     -0.000829      0.003285
      3.09266      3.39549      8.63449        -0.005128     -0.014476     -0.006002
      3.14590      3.38477     15.52858         0.001193     -0.002283      0.013544
      1.62223      4.86556      5.05038        -0.003855     -0.000276     -0.008250
      1.53507      4.68163     11.91626         0.019829      0.019468     -0.026810
      1.62892      4.87747     18.90782         0.000336      0.000828     -0.004407
      0.01287      0.01325      1.90540        -0.001438     -0.001582     -0.004024
      4.72151      8.18364      8.81340         0.001666      0.007063     -0.001196
      4.76808      8.27644     15.74403         0.001148      0.000603     -0.001489
      0.00685     -0.00798      5.37763        -0.004508     -0.003605     -0.003051
      9.61362      0.15481     12.04905         0.016052      0.064143      0.063041
      0.00591      0.01086     19.16713        -0.000684     -0.000750     -0.002800
      1.20464      2.08388      1.67415        -0.000448     -0.002772      0.000363
      1.12750      1.99881      8.55315         0.004406      0.009293     -0.017772
      1.20299      2.04969     15.57730         0.003767     -0.001680      0.003603
      3.57703      6.20387      5.09176        -0.002331     -0.005605     -0.001804
      3.51538      6.03386     12.02955         0.013328      0.008742     -0.017133
      3.58545      6.20728     18.95304         0.001416     -0.002849     -0.001796
      7.17130      0.01464      1.66054        -0.001236     -0.001450      0.001357
      7.11303      0.00761      8.51550         0.006672     -0.009574      0.001495
      7.16860      0.00354     15.53278        -0.000131     -0.000691      0.002285
      2.38920      0.01183      5.09151        -0.002838     -0.003846      0.000506
      2.64866     -0.01464     12.03865        -0.002683     -0.006750     -0.004188
      2.40074      0.00360     18.96357        -0.000530     -0.001257      0.002273
     -3.57189      6.21273      1.64965        -0.002521     -0.002088      0.001638
     -3.53874      6.18650      8.48166        -0.027612     -0.003952      0.006919
      5.96019      6.21601     15.50909        -0.000682     -0.002627      0.000321
     -1.19082      2.06327      5.10970        -0.003764     -0.002061     -0.000337
      7.98091      2.29470     12.06516        -0.015530     -0.006316     -0.002808
     -1.19229      2.08297     18.97492        -0.001467     -0.001357      0.003269
      0.03030      5.49430      6.82629        -0.004207     -0.005282     -0.002319
      0.02670      5.44453     13.82249         0.005483     -0.018301     -0.005066
      0.01874      5.51400     20.69208        -0.000123     -0.005291      0.001390
      4.73696      2.85292      6.79144         0.002127     -0.010085     -0.001134
      4.73348      2.76972     13.80159        -0.002272      0.000201      0.002666
      4.77206      2.78448     20.66805        -0.001711      0.000915      0.002084
      4.80034      2.75124      3.38472        -0.001100     -0.005475      0.001279
      4.75699      2.71056     10.25157        -0.001930     -0.006503     -0.001604
      4.79276      2.73903     17.26287         0.000185     -0.009487      0.003660
     -0.00551      5.56191      3.36570        -0.004699     -0.000096      0.000278
     -0.00730      5.59158     10.27001        -0.002944      0.000240     -0.006139
     -0.01152      5.52866     17.23523        -0.001098      0.001523      0.001027
      3.68663      0.26839      1.65965        -0.002208      0.004138      0.004094
      3.67249      0.25236      8.55295         0.000766      0.003640     -0.005461
      3.67689      0.23224     15.48882        -0.002330      0.008171      0.000102
      1.11533      8.04470      5.13485        -0.003675     -0.000955      0.001333
      1.19779      7.99763     12.06031        -0.002323      0.003792     -0.009183
      1.10971      8.02708     18.95981        -0.001052      0.007382      0.006201
      7.51238      3.06850      1.67864        -0.009535     -0.004604      0.006439
      7.50646      3.06299      8.59813        -0.004410     -0.009801     -0.005642
      7.47523      3.06653     15.52266        -0.017156     -0.009257      0.008418
     -2.69654      5.22311      5.09607        -0.008125     -0.005527      0.003997
     -2.76028      5.27956     12.01501        -0.004656     -0.011534     -0.013457
     -2.72045      5.22708     18.94426        -0.009454     -0.005916      0.003689
      3.16566      4.98277      1.67465         0.003228     -0.004610      0.005172
      3.14548      4.95736      8.59336        -0.001475     -0.014527     -0.005167
      3.15114      4.94630     15.49746         0.014866     -0.006026     -0.001180
      1.61974      3.30494      5.13178         0.004363     -0.002267     -0.003275
      1.55710      3.12750     12.07150         0.024731      0.021124     -0.017666
      1.62421      3.31637     18.95872         0.007180     -0.005444      0.003733
     -4.78802      8.22782      6.35528        -0.003729      0.000070     -0.000640
      0.16466      0.48930     12.96915        -0.020146     -0.053449     -0.023329
      0.00644      0.00313     20.14609        -0.002099     -0.003866      0.003927
      0.00729      0.00145      2.88357        -0.002173     -0.002214      0.004140
      0.34368      0.93923     11.45269         0.051018      0.126870      0.043017
      4.76573      8.26024     16.72372        -0.001945     -0.005106      0.004866
      4.54523      7.79623      9.69329         0.078409      0.172912      0.007676
 -----------------------------------------------------------------------------------
    total drift:                                0.006265     -0.002591     -0.011585


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.65113425 eV

  energy  without entropy=     -941.65113425  energy(sigma->0) =     -941.65113425
 
 d Force = 0.1015596E-01[ 0.917E-02, 0.111E-01]  d Energy = 0.1020826E-01-0.523E-04
 d Force =-0.1035877E+01[-0.104E+01,-0.103E+01]  d Ewald  =-0.1035642E+01-0.235E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.60457     -3.91258     -0.25669
     -3.91258    -50.53622     -1.05060
     -0.25669     -1.05060    -48.74864
  FORCES: max atom, RMS     0.190015    0.025809
  FORCE total and by dimension    0.297643    0.172912
  Stress total and by dimension   85.590297   50.536221
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.427E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9891
 eigenvalue spectrum of G is  0.5087  7.4696


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61469.80 KBytes
  max/ min on nodes  :       5760.40       4787.77

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   13.19: real time   13.25


----------------------------------------- Iteration   73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) :-0.1924818E-02  (-0.3361669E-01)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8741236 magnetization 

 Broyden mixing:
  rms(total) = 0.21077E-01    rms(broyden)= 0.21025E-01
  rms(prec ) = 0.21382E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.47832588
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00587173
  PAW double counting   =    101776.95874333  -101773.20948574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42345840
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65305918 eV

  energy without entropy =     -941.65305918  energy(sigma->0) =     -941.65305918


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8666596E-03  (-0.1075951E-02)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8740701 magnetization 

 Broyden mixing:
  rms(total) = 0.78185E-02    rms(broyden)= 0.77974E-02
  rms(prec ) = 0.82136E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0700
  1.0700

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.47252062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00613779
  PAW double counting   =    101771.59555558  -101767.84676532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42992904
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65392584 eV

  energy without entropy =     -941.65392584  energy(sigma->0) =     -941.65392584


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4838
 total energy-change (2. order) : 0.1137590E-03  (-0.3322187E-04)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8738926 magnetization 

 Broyden mixing:
  rms(total) = 0.44232E-02    rms(broyden)= 0.44199E-02
  rms(prec ) = 0.46656E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6132
  1.0167  2.2097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.47767705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00698539
  PAW double counting   =    101770.60452176  -101766.85482783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42641013
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65381208 eV

  energy without entropy =     -941.65381208  energy(sigma->0) =     -941.65381208


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4246
 total energy-change (2. order) : 0.2691065E-04  (-0.2148593E-04)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737176 magnetization 

 Broyden mixing:
  rms(total) = 0.10673E-02    rms(broyden)= 0.10645E-02
  rms(prec ) = 0.11556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4490
  2.2247  1.0611  1.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.48117369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00748304
  PAW double counting   =    101769.33599806  -101765.58469762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42499073
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65378517 eV

  energy without entropy =     -941.65378517  energy(sigma->0) =     -941.65378517


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.97: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.39

 eigenvalue-minimisations  :  5441
 total energy-change (2. order) : 0.3598077E-05  (-0.2023887E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737347 magnetization 

 Broyden mixing:
  rms(total) = 0.54798E-03    rms(broyden)= 0.54738E-03
  rms(prec ) = 0.58595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  2.4118  0.9356  1.1335  1.1335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.47945850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00724592
  PAW double counting   =    101769.04718748  -101765.29559644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42675581
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65378157 eV

  energy without entropy =     -941.65378157  energy(sigma->0) =     -941.65378157


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   73(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.54: real time    0.54
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.90

 eigenvalue-minimisations  :  2851
 total energy-change (2. order) : 0.8310599E-07  (-0.2641947E-06)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.57480470
  -Hartree energ DENC   =    -17316.48082552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00725266
  PAW double counting   =    101768.84813437  -101765.09634545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42559333
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65378149 eV

  energy without entropy =     -941.65378149  energy(sigma->0) =     -941.65378149


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2398       2 -71.5539       3 -71.5822       4 -71.3460       5 -71.8435
       6 -71.2532       7 -71.2278       8 -71.5229       9 -71.6526      10 -71.3488
      11 -71.7548      12 -71.2533      13 -71.2385      14 -71.5164      15 -71.6359
      16 -71.3319      17 -71.8239      18 -71.2582      19 -71.2901      20 -71.8402
      21 -71.3343      22 -71.2162      23 -71.6043      24 -71.4659      25 -71.3191
      26 -71.7797      27 -71.3221      28 -71.2095      29 -71.6684      30 -71.4895
      31 -71.2873      32 -72.1562      33 -71.3540      34 -71.2142      35 -71.6127
      36 -71.4765      37 -71.4436      38 -71.8013      39 -71.7653      40 -71.5675
      41 -72.0962      42 -71.5363      43 -71.4427      44 -71.7372      45 -71.7838
      46 -71.5772      47 -72.0546      48 -71.5431      49 -71.4535      50 -71.7924
      51 -71.7411      52 -71.5379      53 -72.1594      54 -71.5362      55 -71.4366
      56 -71.7787      57 -71.7271      58 -71.5114      59 -72.1896      60 -71.4981
      61 -71.4266      62 -71.7716      63 -71.7394      64 -71.5234      65 -72.1103
      66 -71.4983      67 -71.4328      68 -71.7269      69 -71.7552      70 -71.5305
      71 -72.1584      72 -71.5062      73 -70.9053      74 -71.2675      75 -71.1829
      76 -70.9951      77 -74.0741      78 -70.9726      79 -44.3095      80 -44.7874
      81 -44.5124      82 -44.4211      83 -45.2867      84 -44.4036      85 -44.3079
      86 -44.5865      87 -44.5828      88 -44.4147      89 -44.9799      90 -44.3692
      91 -44.3067      92 -44.6313      93 -44.6068      94 -44.4101      95 -45.1137
      96 -44.3699      97 -44.8598      98 -45.0630      99 -44.6408     100 -44.6864
     101 -45.0548     102 -44.5793     103 -44.6819     104 -45.1367     105 -44.7910
     106 -44.5704     107 -44.9865     108 -44.7259     109 -86.2704     110 -86.6108
     111 -86.5618     112 -86.3581     113 -86.9301     114 -86.3409     115 -86.2645
     116 -86.6228     117 -86.5884     118 -86.3709     119 -86.8626     120 -86.3388
     121 -86.2676     122 -86.5883     123 -86.5942     124 -86.3694     125 -86.9965
     126 -86.3493     127 -35.7070     128 -37.9024     129 -35.6800     130 -35.6305
     131 -36.9457     132 -35.8619     133 -36.1050
 
 
 
 E-fermi :   2.2734     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4025      2.00000
      2     -36.2623      2.00000
      3     -36.2439      2.00000
      4     -36.1845      2.00000
      5     -36.1710      2.00000
      6     -36.1243      2.00000
      7     -36.1119      2.00000
      8     -35.9664      2.00000
      9     -35.9052      2.00000
     10     -35.9015      2.00000
     11     -35.8442      2.00000
     12     -35.8166      2.00000
     13     -35.7894      2.00000
     14     -35.7593      2.00000
     15     -35.7529      2.00000
     16     -35.7306      2.00000
     17     -35.7170      2.00000
     18     -35.7096      2.00000
     19     -35.6977      2.00000
     20     -35.6897      2.00000
     21     -35.6464      2.00000
     22     -35.5456      2.00000
     23     -35.5379      2.00000
     24     -35.5328      2.00000
     25     -35.5271      2.00000
     26     -35.4963      2.00000
     27     -35.4943      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4310      2.00000
     31     -18.9161      2.00000
     32     -18.6553      2.00000
     33     -18.5802      2.00000
     34     -18.4770      2.00000
     35     -18.3573      2.00000
     36     -18.3241      2.00000
     37     -18.3149      2.00000
     38     -18.2808      2.00000
     39     -18.2360      2.00000
     40     -18.2226      2.00000
     41     -18.0990      2.00000
     42     -18.0752      2.00000
     43     -18.0482      2.00000
     44     -18.0365      2.00000
     45     -18.0170      2.00000
     46     -18.0124      2.00000
     47     -17.9664      2.00000
     48     -17.8869      2.00000
     49     -17.8824      2.00000
     50     -17.6993      2.00000
     51     -17.6096      2.00000
     52     -17.5603      2.00000
     53     -17.5270      2.00000
     54     -17.5061      2.00000
     55     -17.4479      2.00000
     56     -17.4399      2.00000
     57     -17.4062      2.00000
     58     -17.3692      2.00000
     59     -17.3621      2.00000
     60     -17.3553      2.00000
     61     -17.3143      2.00000
     62     -17.2956      2.00000
     63     -17.2832      2.00000
     64     -17.2684      2.00000
     65     -17.2406      2.00000
     66     -17.2130      2.00000
     67     -17.2040      2.00000
     68     -17.1916      2.00000
     69     -17.1908      2.00000
     70     -17.1723      2.00000
     71     -17.1591      2.00000
     72     -17.1414      2.00000
     73     -17.1090      2.00000
     74     -17.1012      2.00000
     75     -17.0776      2.00000
     76     -17.0663      2.00000
     77     -17.0560      2.00000
     78     -17.0509      2.00000
     79     -17.0476      2.00000
     80     -17.0412      2.00000
     81     -17.0193      2.00000
     82     -17.0065      2.00000
     83     -17.0061      2.00000
     84     -16.9933      2.00000
     85     -16.9754      2.00000
     86     -16.9645      2.00000
     87     -16.9560      2.00000
     88     -16.9455      2.00000
     89     -16.9409      2.00000
     90     -16.9375      2.00000
     91     -16.9156      2.00000
     92     -16.9038      2.00000
     93     -16.8998      2.00000
     94     -16.8876      2.00000
     95     -16.8792      2.00000
     96     -16.8706      2.00000
     97     -16.8585      2.00000
     98     -16.8546      2.00000
     99     -16.8366      2.00000
    100     -16.8309      2.00000
    101     -16.8282      2.00000
    102     -16.8206      2.00000
    103     -16.8170      2.00000
    104     -16.7926      2.00000
    105     -16.7750      2.00000
    106     -16.7728      2.00000
    107     -16.7632      2.00000
    108     -16.7609      2.00000
    109     -16.7549      2.00000
    110     -16.7382      2.00000
    111     -16.7311      2.00000
    112     -16.7113      2.00000
    113     -16.6945      2.00000
    114     -16.6901      2.00000
    115     -16.6873      2.00000
    116     -16.6768      2.00000
    117     -16.6732      2.00000
    118     -16.6702      2.00000
    119     -16.6613      2.00000
    120     -16.6550      2.00000
    121     -16.6381      2.00000
    122     -16.6286      2.00000
    123     -16.6016      2.00000
    124     -16.5974      2.00000
    125     -16.5754      2.00000
    126     -16.5711      2.00000
    127     -16.5595      2.00000
    128     -16.5569      2.00000
    129     -16.5483      2.00000
    130     -16.5408      2.00000
    131     -16.5376      2.00000
    132     -16.4685      2.00000
    133     -16.4638      2.00000
    134     -16.4459      2.00000
    135     -16.4297      2.00000
    136     -16.4261      2.00000
    137     -16.3996      2.00000
    138     -16.3472      2.00000
    139     -16.3415      2.00000
    140     -15.8094      2.00000
    141     -15.7444      2.00000
    142     -15.7166      2.00000
    143     -15.6986      2.00000
    144     -15.5856      2.00000
    145     -15.5279      2.00000
    146     -15.4928      2.00000
    147     -15.4773      2.00000
    148     -15.4163      2.00000
    149     -15.4088      2.00000
    150     -15.3851      2.00000
    151     -15.3688      2.00000
    152     -15.3648      2.00000
    153     -15.3531      2.00000
    154     -15.3486      2.00000
    155     -15.3074      2.00000
    156     -15.2785      2.00000
    157     -15.2738      2.00000
    158     -15.2392      2.00000
    159     -15.2286      2.00000
    160     -15.2042      2.00000
    161     -15.2015      2.00000
    162     -15.1918      2.00000
    163     -15.1805      2.00000
    164     -15.1784      2.00000
    165     -15.1665      2.00000
    166     -15.1564      2.00000
    167     -15.1477      2.00000
    168     -15.1343      2.00000
    169     -15.1267      2.00000
    170     -15.0966      2.00000
    171     -15.0885      2.00000
    172     -15.0706      2.00000
    173     -15.0601      2.00000
    174     -15.0555      2.00000
    175     -15.0249      2.00000
    176     -14.9815      2.00000
    177     -14.9739      2.00000
    178     -14.9672      2.00000
    179     -14.9559      2.00000
    180     -14.9491      2.00000
    181     -14.9412      2.00000
    182     -14.9323      2.00000
    183     -14.9297      2.00000
    184     -14.9277      2.00000
    185     -14.8928      2.00000
    186     -14.8534      2.00000
    187     -14.8526      2.00000
    188     -14.8397      2.00000
    189     -14.8345      2.00000
    190     -14.8306      2.00000
    191     -14.8072      2.00000
    192     -14.7616      2.00000
    193     -14.7571      2.00000
    194     -14.7433      2.00000
    195     -14.7262      2.00000
    196     -14.5655      2.00000
    197     -14.5365      2.00000
    198     -14.4517      2.00000
    199      -6.5215      2.00000
    200      -5.5355      2.00000
    201      -5.2979      2.00000
    202      -5.2226      2.00000
    203      -5.1593      2.00000
    204      -5.1186      2.00000
    205      -4.9824      2.00000
    206      -4.9510      2.00000
    207      -4.9425      2.00000
    208      -4.9238      2.00000
    209      -4.9085      2.00000
    210      -4.8159      2.00000
    211      -4.7377      2.00000
    212      -4.7309      2.00000
    213      -4.6808      2.00000
    214      -4.6702      2.00000
    215      -4.6443      2.00000
    216      -4.5903      2.00000
    217      -4.5876      2.00000
    218      -3.6410      2.00000
    219      -3.3725      2.00000
    220      -3.3266      2.00000
    221      -3.2276      2.00000
    222      -3.1829      2.00000
    223      -3.0872      2.00000
    224      -3.0829      2.00000
    225      -3.0703      2.00000
    226      -3.0522      2.00000
    227      -3.0244      2.00000
    228      -3.0156      2.00000
    229      -2.9719      2.00000
    230      -2.9333      2.00000
    231      -2.9138      2.00000
    232      -2.8995      2.00000
    233      -2.8747      2.00000
    234      -2.8463      2.00000
    235      -2.8411      2.00000
    236      -2.8363      2.00000
    237      -2.8214      2.00000
    238      -2.8140      2.00000
    239      -2.7870      2.00000
    240      -2.7850      2.00000
    241      -2.7593      2.00000
    242      -2.7464      2.00000
    243      -2.7290      2.00000
    244      -2.7134      2.00000
    245      -2.6629      2.00000
    246      -2.6609      2.00000
    247      -2.6438      2.00000
    248      -2.6339      2.00000
    249      -2.6266      2.00000
    250      -2.6138      2.00000
    251      -2.6013      2.00000
    252      -2.5628      2.00000
    253      -2.5527      2.00000
    254      -2.5302      2.00000
    255      -2.5255      2.00000
    256      -2.5209      2.00000
    257      -2.4741      2.00000
    258      -2.4602      2.00000
    259      -2.4462      2.00000
    260      -2.4404      2.00000
    261      -2.3668      2.00000
    262      -2.3562      2.00000
    263      -2.3514      2.00000
    264      -2.3466      2.00000
    265      -2.3332      2.00000
    266      -2.3216      2.00000
    267      -2.2973      2.00000
    268      -2.2936      2.00000
    269      -2.2887      2.00000
    270      -2.2078      2.00000
    271      -2.1959      2.00000
    272      -2.1902      2.00000
    273      -2.1674      2.00000
    274      -2.1656      2.00000
    275      -2.0979      2.00000
    276      -1.9422      2.00000
    277      -1.6386      2.00000
    278      -1.5295      2.00000
    279      -1.3476      2.00000
    280      -1.2757      2.00000
    281      -1.1228      2.00000
    282      -1.0902      2.00000
    283      -1.0382      2.00000
    284      -1.0044      2.00000
    285      -0.9383      2.00000
    286      -0.8990      2.00000
    287      -0.8843      2.00000
    288      -0.8598      2.00000
    289      -0.8407      2.00000
    290      -0.8229      2.00000
    291      -0.7788      2.00000
    292      -0.7551      2.00000
    293      -0.7259      2.00000
    294      -0.7082      2.00000
    295      -0.6965      2.00000
    296      -0.6721      2.00000
    297      -0.6355      2.00000
    298      -0.6215      2.00000
    299      -0.6072      2.00000
    300      -0.5957      2.00000
    301      -0.5838      2.00000
    302      -0.5724      2.00000
    303      -0.5392      2.00000
    304      -0.5241      2.00000
    305      -0.5175      2.00000
    306      -0.5146      2.00000
    307      -0.4543      2.00000
    308      -0.4318      2.00000
    309      -0.4308      2.00000
    310      -0.4158      2.00000
    311      -0.4104      2.00000
    312      -0.4001      2.00000
    313      -0.3977      2.00000
    314      -0.3811      2.00000
    315      -0.3745      2.00000
    316      -0.3566      2.00000
    317      -0.3074      2.00000
    318      -0.2912      2.00000
    319      -0.2806      2.00000
    320      -0.2776      2.00000
    321      -0.2506      2.00000
    322      -0.2457      2.00000
    323      -0.2374      2.00000
    324      -0.2330      2.00000
    325      -0.1802      2.00000
    326      -0.1789      2.00000
    327      -0.1627      2.00000
    328      -0.1304      2.00000
    329      -0.1119      2.00000
    330      -0.1064      2.00000
    331      -0.0982      2.00000
    332      -0.0905      2.00000
    333      -0.0830      2.00000
    334      -0.0767      2.00000
    335      -0.0374      2.00000
    336      -0.0061      2.00000
    337       0.0054      2.00000
    338       0.0086      2.00000
    339       0.0860      2.00000
    340       0.1073      2.00000
    341       0.1104      2.00000
    342       0.1245      2.00000
    343       0.1405      2.00000
    344       0.1575      2.00000
    345       0.1930      2.00000
    346       0.2039      2.00000
    347       0.2182      2.00000
    348       0.2287      2.00000
    349       0.2537      2.00000
    350       0.2603      2.00000
    351       0.2708      2.00000
    352       0.2882      2.00000
    353       0.3041      2.00000
    354       0.3172      2.00000
    355       0.3708      2.00000
    356       0.3744      2.00000
    357       0.3990      2.00000
    358       0.4020      2.00000
    359       0.4147      2.00000
    360       0.4324      2.00000
    361       0.4427      2.00000
    362       0.4475      2.00000
    363       0.5179      2.00000
    364       0.5196      2.00000
    365       0.5691      2.00000
    366       0.6476      2.00000
    367       0.6495      2.00000
    368       0.7369      2.00000
    369       0.7762      2.00000
    370       0.8346      2.00000
    371       0.8659      2.00000
    372       0.8855      2.00000
    373       0.9075      2.00000
    374       0.9354      2.00000
    375       0.9693      2.00000
    376       0.9793      2.00000
    377       1.0032      2.00000
    378       1.0268      2.00000
    379       1.0391      2.00000
    380       1.0772      2.00000
    381       1.1009      2.00000
    382       1.1187      2.00000
    383       1.1346      2.00000
    384       1.1507      2.00000
    385       1.1583      2.00000
    386       1.1633      2.00000
    387       1.2108      2.00000
    388       1.2237      2.00000
    389       1.2352      2.00000
    390       1.2455      2.00000
    391       1.2562      2.00000
    392       1.2697      2.00000
    393       1.2809      2.00000
    394       1.2832      2.00000
    395       1.3282      2.00000
    396       1.3424      2.00000
    397       1.3775      2.00000
    398       1.3937      2.00000
    399       1.4220      2.00000
    400       1.4339      2.00000
    401       1.4421      2.00000
    402       1.4586      2.00000
    403       1.4660      2.00000
    404       1.4724      2.00000
    405       1.4795      2.00000
    406       1.4973      2.00000
    407       1.5048      2.00000
    408       1.5359      2.00000
    409       1.5606      2.00000
    410       1.5627      2.00000
    411       1.5762      2.00000
    412       1.5857      2.00000
    413       1.5999      2.00000
    414       1.6078      2.00000
    415       1.6450      2.00000
    416       1.6494      2.00000
    417       1.6614      2.00000
    418       1.6866      2.00000
    419       1.7116      2.00000
    420       1.7420      2.00000
    421       1.7513      2.00000
    422       1.7801      2.00000
    423       1.8035      2.00000
    424       1.8165      2.00000
    425       1.8304      2.00000
    426       1.8784      2.00000
    427       1.9106      2.00000
    428       1.9142      2.00000
    429       1.9231      2.00000
    430       1.9891      2.00000
    431       1.9912      2.00000
    432       2.0087      2.00000
    433       6.8380      0.00000
    434       7.6178      0.00000
    435       7.7431      0.00000
    436       8.0423      0.00000
    437       8.1355      0.00000
    438       8.1967      0.00000
    439       8.2094      0.00000
    440       8.3904      0.00000
    441       8.4612      0.00000
    442       8.5127      0.00000
    443       8.5366      0.00000
    444       8.5468      0.00000
    445       8.5588      0.00000
    446       8.5662      0.00000
    447       8.6033      0.00000
    448       8.6639      0.00000
    449       8.6820      0.00000
    450       8.6884      0.00000
    451       8.7199      0.00000
    452       8.7457      0.00000
    453       8.7592      0.00000
    454       8.7731      0.00000
    455       8.8401      0.00000
    456       8.8507      0.00000
    457       8.8531      0.00000
    458       8.8744      0.00000
    459       8.9101      0.00000
    460       8.9336      0.00000
    461       8.9396      0.00000
    462       8.9485      0.00000
    463       8.9542      0.00000
    464       8.9726      0.00000
    465       8.9867      0.00000
    466       9.0024      0.00000
    467       9.0364      0.00000
    468       9.0710      0.00000
    469       9.1149      0.00000
    470       9.1328      0.00000
    471       9.1489      0.00000
    472       9.1585      0.00000
    473       9.1771      0.00000
    474       9.2022      0.00000
    475       9.2153      0.00000
    476       9.2202      0.00000
    477       9.2633      0.00000
    478       9.2720      0.00000
    479       9.2861      0.00000
    480       9.2938      0.00000
    481       9.3110      0.00000
    482       9.3147      0.00000
    483       9.3358      0.00000
    484       9.3374      0.00000
    485       9.3665      0.00000
    486       9.3850      0.00000
    487       9.4053      0.00000
    488       9.4350      0.00000
    489       9.4424      0.00000
    490       9.4470      0.00000
    491       9.4636      0.00000
    492       9.4762      0.00000
    493       9.4928      0.00000
    494       9.4986      0.00000
    495       9.5140      0.00000
    496       9.5207      0.00000
    497       9.5352      0.00000
    498       9.5517      0.00000
    499       9.5868      0.00000
    500       9.5961      0.00000
    501       9.5996      0.00000
    502       9.6209      0.00000
    503       9.6283      0.00000
    504       9.6481      0.00000
    505       9.6605      0.00000
    506       9.6675      0.00000
    507       9.6767      0.00000
    508       9.6905      0.00000
    509       9.7085      0.00000
    510       9.7302      0.00000
    511       9.7385      0.00000
    512       9.7502      0.00000
    513       9.7654      0.00000
    514       9.7804      0.00000
    515       9.7952      0.00000
    516       9.8096      0.00000
    517       9.8136      0.00000
    518       9.8376      0.00000
    519       9.8551      0.00000
    520       9.8578      0.00000
    521       9.8730      0.00000
    522       9.8964      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4025      2.00000
      2     -36.2623      2.00000
      3     -36.2439      2.00000
      4     -36.1845      2.00000
      5     -36.1710      2.00000
      6     -36.1243      2.00000
      7     -36.1119      2.00000
      8     -35.9664      2.00000
      9     -35.9052      2.00000
     10     -35.9015      2.00000
     11     -35.8442      2.00000
     12     -35.8166      2.00000
     13     -35.7894      2.00000
     14     -35.7593      2.00000
     15     -35.7529      2.00000
     16     -35.7306      2.00000
     17     -35.7170      2.00000
     18     -35.7096      2.00000
     19     -35.6977      2.00000
     20     -35.6897      2.00000
     21     -35.6464      2.00000
     22     -35.5456      2.00000
     23     -35.5379      2.00000
     24     -35.5328      2.00000
     25     -35.5271      2.00000
     26     -35.4963      2.00000
     27     -35.4943      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4310      2.00000
     31     -18.9367      2.00000
     32     -18.6887      2.00000
     33     -18.5401      2.00000
     34     -18.4272      2.00000
     35     -18.3787      2.00000
     36     -18.3361      2.00000
     37     -18.3157      2.00000
     38     -18.2634      2.00000
     39     -18.2380      2.00000
     40     -18.1972      2.00000
     41     -18.1169      2.00000
     42     -18.0981      2.00000
     43     -18.0562      2.00000
     44     -18.0358      2.00000
     45     -18.0090      2.00000
     46     -17.9975      2.00000
     47     -17.9766      2.00000
     48     -17.9085      2.00000
     49     -17.8549      2.00000
     50     -17.6620      2.00000
     51     -17.6473      2.00000
     52     -17.5310      2.00000
     53     -17.5207      2.00000
     54     -17.5091      2.00000
     55     -17.4688      2.00000
     56     -17.4550      2.00000
     57     -17.3918      2.00000
     58     -17.3815      2.00000
     59     -17.3467      2.00000
     60     -17.3366      2.00000
     61     -17.3226      2.00000
     62     -17.3015      2.00000
     63     -17.2859      2.00000
     64     -17.2417      2.00000
     65     -17.2253      2.00000
     66     -17.2182      2.00000
     67     -17.2084      2.00000
     68     -17.1999      2.00000
     69     -17.1846      2.00000
     70     -17.1679      2.00000
     71     -17.1582      2.00000
     72     -17.1537      2.00000
     73     -17.1278      2.00000
     74     -17.1076      2.00000
     75     -17.0839      2.00000
     76     -17.0793      2.00000
     77     -17.0605      2.00000
     78     -17.0458      2.00000
     79     -17.0455      2.00000
     80     -17.0338      2.00000
     81     -17.0185      2.00000
     82     -17.0120      2.00000
     83     -17.0076      2.00000
     84     -16.9903      2.00000
     85     -16.9785      2.00000
     86     -16.9692      2.00000
     87     -16.9666      2.00000
     88     -16.9521      2.00000
     89     -16.9431      2.00000
     90     -16.9326      2.00000
     91     -16.9202      2.00000
     92     -16.9146      2.00000
     93     -16.8997      2.00000
     94     -16.8926      2.00000
     95     -16.8859      2.00000
     96     -16.8635      2.00000
     97     -16.8571      2.00000
     98     -16.8509      2.00000
     99     -16.8426      2.00000
    100     -16.8358      2.00000
    101     -16.8166      2.00000
    102     -16.8144      2.00000
    103     -16.8068      2.00000
    104     -16.7932      2.00000
    105     -16.7793      2.00000
    106     -16.7686      2.00000
    107     -16.7638      2.00000
    108     -16.7575      2.00000
    109     -16.7507      2.00000
    110     -16.7426      2.00000
    111     -16.7316      2.00000
    112     -16.7120      2.00000
    113     -16.7108      2.00000
    114     -16.7038      2.00000
    115     -16.6944      2.00000
    116     -16.6916      2.00000
    117     -16.6761      2.00000
    118     -16.6714      2.00000
    119     -16.6529      2.00000
    120     -16.6333      2.00000
    121     -16.6253      2.00000
    122     -16.6182      2.00000
    123     -16.6007      2.00000
    124     -16.5874      2.00000
    125     -16.5822      2.00000
    126     -16.5758      2.00000
    127     -16.5710      2.00000
    128     -16.5549      2.00000
    129     -16.5480      2.00000
    130     -16.5396      2.00000
    131     -16.5314      2.00000
    132     -16.4857      2.00000
    133     -16.4679      2.00000
    134     -16.4387      2.00000
    135     -16.4299      2.00000
    136     -16.4060      2.00000
    137     -16.3957      2.00000
    138     -16.3637      2.00000
    139     -16.3392      2.00000
    140     -15.8063      2.00000
    141     -15.7606      2.00000
    142     -15.7235      2.00000
    143     -15.6541      2.00000
    144     -15.5711      2.00000
    145     -15.5119      2.00000
    146     -15.5040      2.00000
    147     -15.4886      2.00000
    148     -15.4516      2.00000
    149     -15.4099      2.00000
    150     -15.3789      2.00000
    151     -15.3756      2.00000
    152     -15.3574      2.00000
    153     -15.3525      2.00000
    154     -15.3348      2.00000
    155     -15.3015      2.00000
    156     -15.2900      2.00000
    157     -15.2812      2.00000
    158     -15.2455      2.00000
    159     -15.2203      2.00000
    160     -15.2106      2.00000
    161     -15.2074      2.00000
    162     -15.2024      2.00000
    163     -15.1913      2.00000
    164     -15.1816      2.00000
    165     -15.1751      2.00000
    166     -15.1706      2.00000
    167     -15.1510      2.00000
    168     -15.1403      2.00000
    169     -15.1148      2.00000
    170     -15.0968      2.00000
    171     -15.0753      2.00000
    172     -15.0695      2.00000
    173     -15.0523      2.00000
    174     -15.0416      2.00000
    175     -15.0341      2.00000
    176     -15.0110      2.00000
    177     -14.9994      2.00000
    178     -14.9845      2.00000
    179     -14.9770      2.00000
    180     -14.9547      2.00000
    181     -14.9311      2.00000
    182     -14.9184      2.00000
    183     -14.9119      2.00000
    184     -14.8950      2.00000
    185     -14.8833      2.00000
    186     -14.8677      2.00000
    187     -14.8532      2.00000
    188     -14.8449      2.00000
    189     -14.8242      2.00000
    190     -14.8089      2.00000
    191     -14.7943      2.00000
    192     -14.7713      2.00000
    193     -14.7551      2.00000
    194     -14.7300      2.00000
    195     -14.7137      2.00000
    196     -14.5529      2.00000
    197     -14.5267      2.00000
    198     -14.4552      2.00000
    199      -6.5253      2.00000
    200      -5.4498      2.00000
    201      -5.3424      2.00000
    202      -5.2422      2.00000
    203      -5.0903      2.00000
    204      -5.0755      2.00000
    205      -4.9986      2.00000
    206      -4.9766      2.00000
    207      -4.9536      2.00000
    208      -4.9280      2.00000
    209      -4.8830      2.00000
    210      -4.8021      2.00000
    211      -4.7909      2.00000
    212      -4.7476      2.00000
    213      -4.7009      2.00000
    214      -4.6780      2.00000
    215      -4.6630      2.00000
    216      -4.6027      2.00000
    217      -4.5352      2.00000
    218      -3.7699      2.00000
    219      -3.4564      2.00000
    220      -3.3897      2.00000
    221      -3.2659      2.00000
    222      -3.2007      2.00000
    223      -3.1466      2.00000
    224      -3.1192      2.00000
    225      -3.1092      2.00000
    226      -3.0903      2.00000
    227      -3.0543      2.00000
    228      -3.0169      2.00000
    229      -2.9871      2.00000
    230      -2.9641      2.00000
    231      -2.9552      2.00000
    232      -2.9415      2.00000
    233      -2.9349      2.00000
    234      -2.9048      2.00000
    235      -2.8600      2.00000
    236      -2.8354      2.00000
    237      -2.7920      2.00000
    238      -2.7768      2.00000
    239      -2.7718      2.00000
    240      -2.7526      2.00000
    241      -2.7339      2.00000
    242      -2.7231      2.00000
    243      -2.7200      2.00000
    244      -2.7029      2.00000
    245      -2.6877      2.00000
    246      -2.6717      2.00000
    247      -2.6567      2.00000
    248      -2.6337      2.00000
    249      -2.6226      2.00000
    250      -2.5928      2.00000
    251      -2.5870      2.00000
    252      -2.5800      2.00000
    253      -2.5673      2.00000
    254      -2.5342      2.00000
    255      -2.5127      2.00000
    256      -2.4905      2.00000
    257      -2.4815      2.00000
    258      -2.4444      2.00000
    259      -2.4279      2.00000
    260      -2.3994      2.00000
    261      -2.3832      2.00000
    262      -2.3724      2.00000
    263      -2.3419      2.00000
    264      -2.3371      2.00000
    265      -2.2878      2.00000
    266      -2.2738      2.00000
    267      -2.2549      2.00000
    268      -2.2184      2.00000
    269      -2.2032      2.00000
    270      -2.1970      2.00000
    271      -2.1747      2.00000
    272      -2.1461      2.00000
    273      -2.1190      2.00000
    274      -2.0830      2.00000
    275      -2.0300      2.00000
    276      -1.9422      2.00000
    277      -1.6315      2.00000
    278      -1.5628      2.00000
    279      -1.2110      2.00000
    280      -1.1225      2.00000
    281      -1.0869      2.00000
    282      -1.0678      2.00000
    283      -0.9971      2.00000
    284      -0.9929      2.00000
    285      -0.9606      2.00000
    286      -0.8614      2.00000
    287      -0.8495      2.00000
    288      -0.8392      2.00000
    289      -0.8016      2.00000
    290      -0.7801      2.00000
    291      -0.7688      2.00000
    292      -0.7382      2.00000
    293      -0.7291      2.00000
    294      -0.7136      2.00000
    295      -0.6934      2.00000
    296      -0.6803      2.00000
    297      -0.6655      2.00000
    298      -0.6417      2.00000
    299      -0.6187      2.00000
    300      -0.6092      2.00000
    301      -0.5913      2.00000
    302      -0.5601      2.00000
    303      -0.5525      2.00000
    304      -0.5454      2.00000
    305      -0.5264      2.00000
    306      -0.4922      2.00000
    307      -0.4669      2.00000
    308      -0.4647      2.00000
    309      -0.4426      2.00000
    310      -0.4253      2.00000
    311      -0.4005      2.00000
    312      -0.3767      2.00000
    313      -0.3668      2.00000
    314      -0.3654      2.00000
    315      -0.3468      2.00000
    316      -0.3339      2.00000
    317      -0.3039      2.00000
    318      -0.3021      2.00000
    319      -0.2902      2.00000
    320      -0.2828      2.00000
    321      -0.2609      2.00000
    322      -0.2355      2.00000
    323      -0.2280      2.00000
    324      -0.2241      2.00000
    325      -0.2196      2.00000
    326      -0.1995      2.00000
    327      -0.1774      2.00000
    328      -0.1619      2.00000
    329      -0.1527      2.00000
    330      -0.1356      2.00000
    331      -0.1184      2.00000
    332      -0.1170      2.00000
    333      -0.0791      2.00000
    334      -0.0692      2.00000
    335      -0.0501      2.00000
    336      -0.0169      2.00000
    337       0.0063      2.00000
    338       0.0125      2.00000
    339       0.0342      2.00000
    340       0.0428      2.00000
    341       0.0641      2.00000
    342       0.0831      2.00000
    343       0.0881      2.00000
    344       0.1151      2.00000
    345       0.1518      2.00000
    346       0.1730      2.00000
    347       0.2025      2.00000
    348       0.2172      2.00000
    349       0.2328      2.00000
    350       0.2350      2.00000
    351       0.2596      2.00000
    352       0.2794      2.00000
    353       0.3058      2.00000
    354       0.3335      2.00000
    355       0.3458      2.00000
    356       0.3779      2.00000
    357       0.4140      2.00000
    358       0.4222      2.00000
    359       0.4626      2.00000
    360       0.4751      2.00000
    361       0.4880      2.00000
    362       0.5303      2.00000
    363       0.5481      2.00000
    364       0.5601      2.00000
    365       0.6517      2.00000
    366       0.6802      2.00000
    367       0.6923      2.00000
    368       0.7049      2.00000
    369       0.7191      2.00000
    370       0.7685      2.00000
    371       0.8372      2.00000
    372       0.8614      2.00000
    373       0.9142      2.00000
    374       0.9349      2.00000
    375       0.9794      2.00000
    376       1.0084      2.00000
    377       1.0458      2.00000
    378       1.0662      2.00000
    379       1.0768      2.00000
    380       1.0936      2.00000
    381       1.1038      2.00000
    382       1.1193      2.00000
    383       1.1549      2.00000
    384       1.1625      2.00000
    385       1.1963      2.00000
    386       1.2065      2.00000
    387       1.2250      2.00000
    388       1.2439      2.00000
    389       1.2552      2.00000
    390       1.2598      2.00000
    391       1.2758      2.00000
    392       1.2879      2.00000
    393       1.2902      2.00000
    394       1.3200      2.00000
    395       1.3365      2.00000
    396       1.3490      2.00000
    397       1.3669      2.00000
    398       1.3850      2.00000
    399       1.3997      2.00000
    400       1.4086      2.00000
    401       1.4180      2.00000
    402       1.4393      2.00000
    403       1.4446      2.00000
    404       1.4693      2.00000
    405       1.4761      2.00000
    406       1.4826      2.00000
    407       1.4912      2.00000
    408       1.5108      2.00000
    409       1.5134      2.00000
    410       1.5426      2.00000
    411       1.5539      2.00000
    412       1.5700      2.00000
    413       1.5996      2.00000
    414       1.6039      2.00000
    415       1.6154      2.00000
    416       1.6259      2.00000
    417       1.6407      2.00000
    418       1.6515      2.00000
    419       1.6941      2.00000
    420       1.7020      2.00000
    421       1.7176      2.00000
    422       1.7425      2.00000
    423       1.7661      2.00000
    424       1.7820      2.00000
    425       1.7964      2.00000
    426       1.8170      2.00000
    427       1.8342      2.00000
    428       1.8790      2.00000
    429       1.9325      2.00000
    430       1.9637      2.00000
    431       1.9933      2.00000
    432       2.0440      2.00000
    433       7.2872      0.00000
    434       7.9335      0.00000
    435       8.0067      0.00000
    436       8.0741      0.00000
    437       8.0804      0.00000
    438       8.1618      0.00000
    439       8.2267      0.00000
    440       8.3565      0.00000
    441       8.3886      0.00000
    442       8.4474      0.00000
    443       8.4637      0.00000
    444       8.5198      0.00000
    445       8.5646      0.00000
    446       8.5952      0.00000
    447       8.6043      0.00000
    448       8.6114      0.00000
    449       8.6508      0.00000
    450       8.6785      0.00000
    451       8.7094      0.00000
    452       8.7367      0.00000
    453       8.7750      0.00000
    454       8.7983      0.00000
    455       8.8197      0.00000
    456       8.8297      0.00000
    457       8.8636      0.00000
    458       8.8799      0.00000
    459       8.9027      0.00000
    460       8.9172      0.00000
    461       8.9401      0.00000
    462       8.9800      0.00000
    463       8.9993      0.00000
    464       9.0112      0.00000
    465       9.0218      0.00000
    466       9.0397      0.00000
    467       9.0730      0.00000
    468       9.0934      0.00000
    469       9.1017      0.00000
    470       9.1240      0.00000
    471       9.1486      0.00000
    472       9.1575      0.00000
    473       9.1828      0.00000
    474       9.1994      0.00000
    475       9.2083      0.00000
    476       9.2194      0.00000
    477       9.2275      0.00000
    478       9.2560      0.00000
    479       9.2596      0.00000
    480       9.2724      0.00000
    481       9.2999      0.00000
    482       9.3108      0.00000
    483       9.3221      0.00000
    484       9.3353      0.00000
    485       9.3642      0.00000
    486       9.3771      0.00000
    487       9.3935      0.00000
    488       9.4051      0.00000
    489       9.4107      0.00000
    490       9.4126      0.00000
    491       9.4302      0.00000
    492       9.4388      0.00000
    493       9.4663      0.00000
    494       9.4679      0.00000
    495       9.5013      0.00000
    496       9.5158      0.00000
    497       9.5263      0.00000
    498       9.5400      0.00000
    499       9.5566      0.00000
    500       9.5661      0.00000
    501       9.5754      0.00000
    502       9.5999      0.00000
    503       9.6051      0.00000
    504       9.6147      0.00000
    505       9.6212      0.00000
    506       9.6403      0.00000
    507       9.6517      0.00000
    508       9.6615      0.00000
    509       9.6741      0.00000
    510       9.6894      0.00000
    511       9.6968      0.00000
    512       9.7074      0.00000
    513       9.7110      0.00000
    514       9.7311      0.00000
    515       9.7695      0.00000
    516       9.7870      0.00000
    517       9.8051      0.00000
    518       9.8137      0.00000
    519       9.8295      0.00000
    520       9.8495      0.00000
    521       9.8512      0.00000
    522       9.8835      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4025      2.00000
      2     -36.2623      2.00000
      3     -36.2439      2.00000
      4     -36.1845      2.00000
      5     -36.1710      2.00000
      6     -36.1243      2.00000
      7     -36.1119      2.00000
      8     -35.9664      2.00000
      9     -35.9052      2.00000
     10     -35.9015      2.00000
     11     -35.8442      2.00000
     12     -35.8166      2.00000
     13     -35.7894      2.00000
     14     -35.7593      2.00000
     15     -35.7529      2.00000
     16     -35.7306      2.00000
     17     -35.7170      2.00000
     18     -35.7096      2.00000
     19     -35.6977      2.00000
     20     -35.6897      2.00000
     21     -35.6464      2.00000
     22     -35.5456      2.00000
     23     -35.5379      2.00000
     24     -35.5328      2.00000
     25     -35.5271      2.00000
     26     -35.4963      2.00000
     27     -35.4943      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4310      2.00000
     31     -18.9365      2.00000
     32     -18.6671      2.00000
     33     -18.5796      2.00000
     34     -18.4132      2.00000
     35     -18.3739      2.00000
     36     -18.3365      2.00000
     37     -18.3220      2.00000
     38     -18.2624      2.00000
     39     -18.2304      2.00000
     40     -18.2036      2.00000
     41     -18.1239      2.00000
     42     -18.0978      2.00000
     43     -18.0469      2.00000
     44     -18.0294      2.00000
     45     -18.0122      2.00000
     46     -17.9954      2.00000
     47     -17.9807      2.00000
     48     -17.9183      2.00000
     49     -17.8506      2.00000
     50     -17.6435      2.00000
     51     -17.6256      2.00000
     52     -17.5765      2.00000
     53     -17.5207      2.00000
     54     -17.4794      2.00000
     55     -17.4546      2.00000
     56     -17.4420      2.00000
     57     -17.4205      2.00000
     58     -17.3952      2.00000
     59     -17.3623      2.00000
     60     -17.3403      2.00000
     61     -17.3231      2.00000
     62     -17.3019      2.00000
     63     -17.2677      2.00000
     64     -17.2366      2.00000
     65     -17.2322      2.00000
     66     -17.2275      2.00000
     67     -17.2160      2.00000
     68     -17.1998      2.00000
     69     -17.1915      2.00000
     70     -17.1733      2.00000
     71     -17.1703      2.00000
     72     -17.1359      2.00000
     73     -17.1201      2.00000
     74     -17.1020      2.00000
     75     -17.0837      2.00000
     76     -17.0662      2.00000
     77     -17.0627      2.00000
     78     -17.0443      2.00000
     79     -17.0387      2.00000
     80     -17.0349      2.00000
     81     -17.0200      2.00000
     82     -17.0126      2.00000
     83     -17.0021      2.00000
     84     -16.9916      2.00000
     85     -16.9815      2.00000
     86     -16.9716      2.00000
     87     -16.9655      2.00000
     88     -16.9626      2.00000
     89     -16.9486      2.00000
     90     -16.9355      2.00000
     91     -16.9245      2.00000
     92     -16.9214      2.00000
     93     -16.8899      2.00000
     94     -16.8867      2.00000
     95     -16.8750      2.00000
     96     -16.8686      2.00000
     97     -16.8563      2.00000
     98     -16.8481      2.00000
     99     -16.8416      2.00000
    100     -16.8279      2.00000
    101     -16.8215      2.00000
    102     -16.8129      2.00000
    103     -16.7949      2.00000
    104     -16.7936      2.00000
    105     -16.7856      2.00000
    106     -16.7791      2.00000
    107     -16.7662      2.00000
    108     -16.7589      2.00000
    109     -16.7529      2.00000
    110     -16.7425      2.00000
    111     -16.7384      2.00000
    112     -16.7258      2.00000
    113     -16.7103      2.00000
    114     -16.6994      2.00000
    115     -16.6954      2.00000
    116     -16.6904      2.00000
    117     -16.6786      2.00000
    118     -16.6604      2.00000
    119     -16.6510      2.00000
    120     -16.6349      2.00000
    121     -16.6235      2.00000
    122     -16.6159      2.00000
    123     -16.5979      2.00000
    124     -16.5913      2.00000
    125     -16.5783      2.00000
    126     -16.5716      2.00000
    127     -16.5676      2.00000
    128     -16.5535      2.00000
    129     -16.5480      2.00000
    130     -16.5404      2.00000
    131     -16.5288      2.00000
    132     -16.4915      2.00000
    133     -16.4687      2.00000
    134     -16.4404      2.00000
    135     -16.4318      2.00000
    136     -16.4019      2.00000
    137     -16.3952      2.00000
    138     -16.3665      2.00000
    139     -16.3370      2.00000
    140     -15.7994      2.00000
    141     -15.7315      2.00000
    142     -15.7296      2.00000
    143     -15.6679      2.00000
    144     -15.5789      2.00000
    145     -15.5225      2.00000
    146     -15.5159      2.00000
    147     -15.4944      2.00000
    148     -15.4244      2.00000
    149     -15.4080      2.00000
    150     -15.3936      2.00000
    151     -15.3788      2.00000
    152     -15.3667      2.00000
    153     -15.3463      2.00000
    154     -15.3235      2.00000
    155     -15.3194      2.00000
    156     -15.2868      2.00000
    157     -15.2716      2.00000
    158     -15.2429      2.00000
    159     -15.2263      2.00000
    160     -15.2216      2.00000
    161     -15.1994      2.00000
    162     -15.1971      2.00000
    163     -15.1850      2.00000
    164     -15.1801      2.00000
    165     -15.1767      2.00000
    166     -15.1689      2.00000
    167     -15.1582      2.00000
    168     -15.1390      2.00000
    169     -15.1135      2.00000
    170     -15.1008      2.00000
    171     -15.0805      2.00000
    172     -15.0680      2.00000
    173     -15.0517      2.00000
    174     -15.0418      2.00000
    175     -15.0274      2.00000
    176     -15.0057      2.00000
    177     -14.9962      2.00000
    178     -14.9880      2.00000
    179     -14.9725      2.00000
    180     -14.9557      2.00000
    181     -14.9330      2.00000
    182     -14.9207      2.00000
    183     -14.9088      2.00000
    184     -14.8952      2.00000
    185     -14.8891      2.00000
    186     -14.8665      2.00000
    187     -14.8526      2.00000
    188     -14.8398      2.00000
    189     -14.8294      2.00000
    190     -14.8105      2.00000
    191     -14.7908      2.00000
    192     -14.7680      2.00000
    193     -14.7596      2.00000
    194     -14.7299      2.00000
    195     -14.7138      2.00000
    196     -14.5534      2.00000
    197     -14.5265      2.00000
    198     -14.4552      2.00000
    199      -6.5243      2.00000
    200      -5.4330      2.00000
    201      -5.3205      2.00000
    202      -5.2945      2.00000
    203      -5.0950      2.00000
    204      -5.0685      2.00000
    205      -4.9973      2.00000
    206      -4.9598      2.00000
    207      -4.9531      2.00000
    208      -4.9330      2.00000
    209      -4.8820      2.00000
    210      -4.8007      2.00000
    211      -4.7906      2.00000
    212      -4.7492      2.00000
    213      -4.7003      2.00000
    214      -4.6748      2.00000
    215      -4.6656      2.00000
    216      -4.6047      2.00000
    217      -4.5358      2.00000
    218      -3.6973      2.00000
    219      -3.5042      2.00000
    220      -3.3951      2.00000
    221      -3.2731      2.00000
    222      -3.2434      2.00000
    223      -3.1758      2.00000
    224      -3.1393      2.00000
    225      -3.0903      2.00000
    226      -3.0749      2.00000
    227      -3.0434      2.00000
    228      -3.0108      2.00000
    229      -2.9826      2.00000
    230      -2.9818      2.00000
    231      -2.9649      2.00000
    232      -2.9576      2.00000
    233      -2.9144      2.00000
    234      -2.8952      2.00000
    235      -2.8676      2.00000
    236      -2.8275      2.00000
    237      -2.8007      2.00000
    238      -2.7922      2.00000
    239      -2.7638      2.00000
    240      -2.7326      2.00000
    241      -2.7296      2.00000
    242      -2.7243      2.00000
    243      -2.7180      2.00000
    244      -2.7026      2.00000
    245      -2.6952      2.00000
    246      -2.6840      2.00000
    247      -2.6538      2.00000
    248      -2.6429      2.00000
    249      -2.6188      2.00000
    250      -2.5925      2.00000
    251      -2.5892      2.00000
    252      -2.5625      2.00000
    253      -2.5544      2.00000
    254      -2.5403      2.00000
    255      -2.5135      2.00000
    256      -2.4958      2.00000
    257      -2.4756      2.00000
    258      -2.4438      2.00000
    259      -2.4302      2.00000
    260      -2.3889      2.00000
    261      -2.3850      2.00000
    262      -2.3748      2.00000
    263      -2.3400      2.00000
    264      -2.3307      2.00000
    265      -2.3011      2.00000
    266      -2.2785      2.00000
    267      -2.2433      2.00000
    268      -2.2162      2.00000
    269      -2.2049      2.00000
    270      -2.1804      2.00000
    271      -2.1762      2.00000
    272      -2.1414      2.00000
    273      -2.1217      2.00000
    274      -2.0855      2.00000
    275      -2.0285      2.00000
    276      -1.9430      2.00000
    277      -1.6313      2.00000
    278      -1.5214      2.00000
    279      -1.2120      2.00000
    280      -1.1549      2.00000
    281      -1.0991      2.00000
    282      -1.0792      2.00000
    283      -0.9973      2.00000
    284      -0.9764      2.00000
    285      -0.9469      2.00000
    286      -0.8863      2.00000
    287      -0.8532      2.00000
    288      -0.8388      2.00000
    289      -0.7994      2.00000
    290      -0.7854      2.00000
    291      -0.7597      2.00000
    292      -0.7368      2.00000
    293      -0.7291      2.00000
    294      -0.7255      2.00000
    295      -0.6879      2.00000
    296      -0.6707      2.00000
    297      -0.6563      2.00000
    298      -0.6476      2.00000
    299      -0.6306      2.00000
    300      -0.6179      2.00000
    301      -0.5928      2.00000
    302      -0.5636      2.00000
    303      -0.5472      2.00000
    304      -0.5417      2.00000
    305      -0.5339      2.00000
    306      -0.4944      2.00000
    307      -0.4770      2.00000
    308      -0.4556      2.00000
    309      -0.4501      2.00000
    310      -0.4231      2.00000
    311      -0.3912      2.00000
    312      -0.3910      2.00000
    313      -0.3796      2.00000
    314      -0.3604      2.00000
    315      -0.3387      2.00000
    316      -0.3222      2.00000
    317      -0.3086      2.00000
    318      -0.2974      2.00000
    319      -0.2854      2.00000
    320      -0.2732      2.00000
    321      -0.2666      2.00000
    322      -0.2449      2.00000
    323      -0.2324      2.00000
    324      -0.2263      2.00000
    325      -0.2087      2.00000
    326      -0.2069      2.00000
    327      -0.1743      2.00000
    328      -0.1575      2.00000
    329      -0.1498      2.00000
    330      -0.1397      2.00000
    331      -0.1152      2.00000
    332      -0.1067      2.00000
    333      -0.0793      2.00000
    334      -0.0689      2.00000
    335      -0.0355      2.00000
    336      -0.0126      2.00000
    337      -0.0050      2.00000
    338       0.0136      2.00000
    339       0.0268      2.00000
    340       0.0472      2.00000
    341       0.0656      2.00000
    342       0.0740      2.00000
    343       0.0767      2.00000
    344       0.1386      2.00000
    345       0.1561      2.00000
    346       0.1620      2.00000
    347       0.1985      2.00000
    348       0.2120      2.00000
    349       0.2286      2.00000
    350       0.2469      2.00000
    351       0.2545      2.00000
    352       0.2793      2.00000
    353       0.3096      2.00000
    354       0.3343      2.00000
    355       0.3399      2.00000
    356       0.3868      2.00000
    357       0.4064      2.00000
    358       0.4302      2.00000
    359       0.4501      2.00000
    360       0.4813      2.00000
    361       0.4888      2.00000
    362       0.5163      2.00000
    363       0.5501      2.00000
    364       0.5623      2.00000
    365       0.6480      2.00000
    366       0.6816      2.00000
    367       0.6955      2.00000
    368       0.7124      2.00000
    369       0.7242      2.00000
    370       0.7713      2.00000
    371       0.8580      2.00000
    372       0.8791      2.00000
    373       0.9177      2.00000
    374       0.9429      2.00000
    375       0.9734      2.00000
    376       1.0027      2.00000
    377       1.0344      2.00000
    378       1.0524      2.00000
    379       1.0714      2.00000
    380       1.0977      2.00000
    381       1.1085      2.00000
    382       1.1294      2.00000
    383       1.1484      2.00000
    384       1.1592      2.00000
    385       1.1786      2.00000
    386       1.2100      2.00000
    387       1.2302      2.00000
    388       1.2461      2.00000
    389       1.2493      2.00000
    390       1.2584      2.00000
    391       1.2709      2.00000
    392       1.2902      2.00000
    393       1.3027      2.00000
    394       1.3319      2.00000
    395       1.3362      2.00000
    396       1.3460      2.00000
    397       1.3716      2.00000
    398       1.3811      2.00000
    399       1.3982      2.00000
    400       1.4120      2.00000
    401       1.4190      2.00000
    402       1.4348      2.00000
    403       1.4429      2.00000
    404       1.4552      2.00000
    405       1.4672      2.00000
    406       1.4835      2.00000
    407       1.4939      2.00000
    408       1.5017      2.00000
    409       1.5189      2.00000
    410       1.5291      2.00000
    411       1.5567      2.00000
    412       1.5803      2.00000
    413       1.5883      2.00000
    414       1.6140      2.00000
    415       1.6161      2.00000
    416       1.6232      2.00000
    417       1.6399      2.00000
    418       1.6672      2.00000
    419       1.6872      2.00000
    420       1.7078      2.00000
    421       1.7242      2.00000
    422       1.7447      2.00000
    423       1.7577      2.00000
    424       1.7855      2.00000
    425       1.8034      2.00000
    426       1.8160      2.00000
    427       1.8330      2.00000
    428       1.8797      2.00000
    429       1.9305      2.00000
    430       1.9655      2.00000
    431       1.9931      2.00000
    432       2.0425      2.00000
    433       7.2986      0.00000
    434       7.8738      0.00000
    435       8.0182      0.00000
    436       8.0788      0.00000
    437       8.1109      0.00000
    438       8.1231      0.00000
    439       8.2784      0.00000
    440       8.3682      0.00000
    441       8.3743      0.00000
    442       8.4453      0.00000
    443       8.4665      0.00000
    444       8.5070      0.00000
    445       8.5237      0.00000
    446       8.5730      0.00000
    447       8.6228      0.00000
    448       8.6427      0.00000
    449       8.6688      0.00000
    450       8.6968      0.00000
    451       8.7464      0.00000
    452       8.7483      0.00000
    453       8.7592      0.00000
    454       8.7913      0.00000
    455       8.8208      0.00000
    456       8.8413      0.00000
    457       8.8828      0.00000
    458       8.8904      0.00000
    459       8.9095      0.00000
    460       8.9268      0.00000
    461       8.9391      0.00000
    462       8.9516      0.00000
    463       8.9751      0.00000
    464       9.0125      0.00000
    465       9.0308      0.00000
    466       9.0364      0.00000
    467       9.0635      0.00000
    468       9.0852      0.00000
    469       9.0982      0.00000
    470       9.1136      0.00000
    471       9.1371      0.00000
    472       9.1481      0.00000
    473       9.1610      0.00000
    474       9.1763      0.00000
    475       9.1939      0.00000
    476       9.2129      0.00000
    477       9.2261      0.00000
    478       9.2386      0.00000
    479       9.2675      0.00000
    480       9.2804      0.00000
    481       9.2976      0.00000
    482       9.3172      0.00000
    483       9.3230      0.00000
    484       9.3377      0.00000
    485       9.3559      0.00000
    486       9.3660      0.00000
    487       9.3743      0.00000
    488       9.3794      0.00000
    489       9.4010      0.00000
    490       9.4235      0.00000
    491       9.4398      0.00000
    492       9.4461      0.00000
    493       9.4579      0.00000
    494       9.4910      0.00000
    495       9.5101      0.00000
    496       9.5160      0.00000
    497       9.5308      0.00000
    498       9.5457      0.00000
    499       9.5523      0.00000
    500       9.5608      0.00000
    501       9.5788      0.00000
    502       9.5930      0.00000
    503       9.6012      0.00000
    504       9.6073      0.00000
    505       9.6244      0.00000
    506       9.6372      0.00000
    507       9.6488      0.00000
    508       9.6521      0.00000
    509       9.6782      0.00000
    510       9.6892      0.00000
    511       9.6965      0.00000
    512       9.7188      0.00000
    513       9.7189      0.00000
    514       9.7478      0.00000
    515       9.7514      0.00000
    516       9.7592      0.00000
    517       9.8102      0.00000
    518       9.8266      0.00000
    519       9.8403      0.00000
    520       9.8516      0.00000
    521       9.8633      0.00000
    522       9.8790      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4025      2.00000
      2     -36.2623      2.00000
      3     -36.2439      2.00000
      4     -36.1845      2.00000
      5     -36.1710      2.00000
      6     -36.1243      2.00000
      7     -36.1119      2.00000
      8     -35.9664      2.00000
      9     -35.9052      2.00000
     10     -35.9015      2.00000
     11     -35.8442      2.00000
     12     -35.8166      2.00000
     13     -35.7894      2.00000
     14     -35.7593      2.00000
     15     -35.7529      2.00000
     16     -35.7306      2.00000
     17     -35.7170      2.00000
     18     -35.7096      2.00000
     19     -35.6977      2.00000
     20     -35.6897      2.00000
     21     -35.6464      2.00000
     22     -35.5456      2.00000
     23     -35.5379      2.00000
     24     -35.5328      2.00000
     25     -35.5271      2.00000
     26     -35.4963      2.00000
     27     -35.4943      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4310      2.00000
     31     -18.9258      2.00000
     32     -18.6625      2.00000
     33     -18.5951      2.00000
     34     -18.4174      2.00000
     35     -18.3827      2.00000
     36     -18.3456      2.00000
     37     -18.2912      2.00000
     38     -18.2812      2.00000
     39     -18.2285      2.00000
     40     -18.2097      2.00000
     41     -18.1238      2.00000
     42     -18.0956      2.00000
     43     -18.0399      2.00000
     44     -18.0351      2.00000
     45     -18.0174      2.00000
     46     -18.0027      2.00000
     47     -17.9788      2.00000
     48     -17.9114      2.00000
     49     -17.8512      2.00000
     50     -17.6707      2.00000
     51     -17.5797      2.00000
     52     -17.5441      2.00000
     53     -17.5215      2.00000
     54     -17.5075      2.00000
     55     -17.4698      2.00000
     56     -17.4298      2.00000
     57     -17.4017      2.00000
     58     -17.3829      2.00000
     59     -17.3532      2.00000
     60     -17.3412      2.00000
     61     -17.3298      2.00000
     62     -17.3105      2.00000
     63     -17.2910      2.00000
     64     -17.2452      2.00000
     65     -17.2246      2.00000
     66     -17.2173      2.00000
     67     -17.2104      2.00000
     68     -17.1941      2.00000
     69     -17.1817      2.00000
     70     -17.1796      2.00000
     71     -17.1674      2.00000
     72     -17.1462      2.00000
     73     -17.1332      2.00000
     74     -17.1099      2.00000
     75     -17.0965      2.00000
     76     -17.0797      2.00000
     77     -17.0644      2.00000
     78     -17.0443      2.00000
     79     -17.0378      2.00000
     80     -17.0285      2.00000
     81     -17.0208      2.00000
     82     -17.0115      2.00000
     83     -16.9977      2.00000
     84     -16.9816      2.00000
     85     -16.9761      2.00000
     86     -16.9683      2.00000
     87     -16.9587      2.00000
     88     -16.9562      2.00000
     89     -16.9459      2.00000
     90     -16.9357      2.00000
     91     -16.9244      2.00000
     92     -16.9211      2.00000
     93     -16.9043      2.00000
     94     -16.8953      2.00000
     95     -16.8856      2.00000
     96     -16.8687      2.00000
     97     -16.8619      2.00000
     98     -16.8484      2.00000
     99     -16.8391      2.00000
    100     -16.8282      2.00000
    101     -16.8180      2.00000
    102     -16.8128      2.00000
    103     -16.7945      2.00000
    104     -16.7861      2.00000
    105     -16.7827      2.00000
    106     -16.7748      2.00000
    107     -16.7670      2.00000
    108     -16.7639      2.00000
    109     -16.7458      2.00000
    110     -16.7365      2.00000
    111     -16.7312      2.00000
    112     -16.7240      2.00000
    113     -16.7110      2.00000
    114     -16.7007      2.00000
    115     -16.6997      2.00000
    116     -16.6840      2.00000
    117     -16.6731      2.00000
    118     -16.6718      2.00000
    119     -16.6527      2.00000
    120     -16.6403      2.00000
    121     -16.6217      2.00000
    122     -16.6160      2.00000
    123     -16.6002      2.00000
    124     -16.5909      2.00000
    125     -16.5844      2.00000
    126     -16.5740      2.00000
    127     -16.5662      2.00000
    128     -16.5533      2.00000
    129     -16.5441      2.00000
    130     -16.5429      2.00000
    131     -16.5311      2.00000
    132     -16.4883      2.00000
    133     -16.4683      2.00000
    134     -16.4364      2.00000
    135     -16.4322      2.00000
    136     -16.4005      2.00000
    137     -16.3980      2.00000
    138     -16.3668      2.00000
    139     -16.3367      2.00000
    140     -15.8171      2.00000
    141     -15.7312      2.00000
    142     -15.7155      2.00000
    143     -15.6565      2.00000
    144     -15.5832      2.00000
    145     -15.5212      2.00000
    146     -15.5158      2.00000
    147     -15.4800      2.00000
    148     -15.4452      2.00000
    149     -15.4077      2.00000
    150     -15.3946      2.00000
    151     -15.3834      2.00000
    152     -15.3473      2.00000
    153     -15.3387      2.00000
    154     -15.3255      2.00000
    155     -15.3190      2.00000
    156     -15.2958      2.00000
    157     -15.2769      2.00000
    158     -15.2423      2.00000
    159     -15.2231      2.00000
    160     -15.2135      2.00000
    161     -15.2120      2.00000
    162     -15.1973      2.00000
    163     -15.1931      2.00000
    164     -15.1761      2.00000
    165     -15.1732      2.00000
    166     -15.1711      2.00000
    167     -15.1623      2.00000
    168     -15.1334      2.00000
    169     -15.1094      2.00000
    170     -15.0970      2.00000
    171     -15.0851      2.00000
    172     -15.0698      2.00000
    173     -15.0487      2.00000
    174     -15.0446      2.00000
    175     -15.0301      2.00000
    176     -15.0080      2.00000
    177     -14.9948      2.00000
    178     -14.9840      2.00000
    179     -14.9767      2.00000
    180     -14.9564      2.00000
    181     -14.9338      2.00000
    182     -14.9180      2.00000
    183     -14.9111      2.00000
    184     -14.8912      2.00000
    185     -14.8872      2.00000
    186     -14.8659      2.00000
    187     -14.8549      2.00000
    188     -14.8426      2.00000
    189     -14.8244      2.00000
    190     -14.8143      2.00000
    191     -14.7940      2.00000
    192     -14.7687      2.00000
    193     -14.7583      2.00000
    194     -14.7297      2.00000
    195     -14.7152      2.00000
    196     -14.5528      2.00000
    197     -14.5260      2.00000
    198     -14.4556      2.00000
    199      -6.5219      2.00000
    200      -5.4376      2.00000
    201      -5.3613      2.00000
    202      -5.2411      2.00000
    203      -5.0892      2.00000
    204      -5.0738      2.00000
    205      -4.9899      2.00000
    206      -4.9689      2.00000
    207      -4.9635      2.00000
    208      -4.9315      2.00000
    209      -4.8793      2.00000
    210      -4.7987      2.00000
    211      -4.7905      2.00000
    212      -4.7523      2.00000
    213      -4.7078      2.00000
    214      -4.6755      2.00000
    215      -4.6598      2.00000
    216      -4.6004      2.00000
    217      -4.5364      2.00000
    218      -3.6937      2.00000
    219      -3.4629      2.00000
    220      -3.3927      2.00000
    221      -3.2713      2.00000
    222      -3.2406      2.00000
    223      -3.1498      2.00000
    224      -3.1138      2.00000
    225      -3.0944      2.00000
    226      -3.0766      2.00000
    227      -3.0650      2.00000
    228      -3.0174      2.00000
    229      -2.9971      2.00000
    230      -2.9809      2.00000
    231      -2.9590      2.00000
    232      -2.9437      2.00000
    233      -2.9202      2.00000
    234      -2.8999      2.00000
    235      -2.8636      2.00000
    236      -2.8346      2.00000
    237      -2.8143      2.00000
    238      -2.7918      2.00000
    239      -2.7683      2.00000
    240      -2.7488      2.00000
    241      -2.7410      2.00000
    242      -2.7397      2.00000
    243      -2.7213      2.00000
    244      -2.7046      2.00000
    245      -2.6931      2.00000
    246      -2.6662      2.00000
    247      -2.6633      2.00000
    248      -2.6330      2.00000
    249      -2.6187      2.00000
    250      -2.5941      2.00000
    251      -2.5769      2.00000
    252      -2.5695      2.00000
    253      -2.5560      2.00000
    254      -2.5540      2.00000
    255      -2.5104      2.00000
    256      -2.4967      2.00000
    257      -2.4750      2.00000
    258      -2.4408      2.00000
    259      -2.4099      2.00000
    260      -2.3999      2.00000
    261      -2.3940      2.00000
    262      -2.3789      2.00000
    263      -2.3433      2.00000
    264      -2.3338      2.00000
    265      -2.3056      2.00000
    266      -2.2793      2.00000
    267      -2.2576      2.00000
    268      -2.2249      2.00000
    269      -2.2046      2.00000
    270      -2.1895      2.00000
    271      -2.1788      2.00000
    272      -2.1454      2.00000
    273      -2.1195      2.00000
    274      -2.0799      2.00000
    275      -2.0208      2.00000
    276      -1.9434      2.00000
    277      -1.6331      2.00000
    278      -1.5810      2.00000
    279      -1.2225      2.00000
    280      -1.1327      2.00000
    281      -1.0718      2.00000
    282      -1.0372      2.00000
    283      -1.0020      2.00000
    284      -0.9735      2.00000
    285      -0.9539      2.00000
    286      -0.8832      2.00000
    287      -0.8683      2.00000
    288      -0.8129      2.00000
    289      -0.8104      2.00000
    290      -0.7836      2.00000
    291      -0.7675      2.00000
    292      -0.7565      2.00000
    293      -0.7201      2.00000
    294      -0.7090      2.00000
    295      -0.6994      2.00000
    296      -0.6847      2.00000
    297      -0.6711      2.00000
    298      -0.6458      2.00000
    299      -0.6291      2.00000
    300      -0.6209      2.00000
    301      -0.6104      2.00000
    302      -0.5579      2.00000
    303      -0.5475      2.00000
    304      -0.5380      2.00000
    305      -0.5223      2.00000
    306      -0.4908      2.00000
    307      -0.4674      2.00000
    308      -0.4537      2.00000
    309      -0.4382      2.00000
    310      -0.4278      2.00000
    311      -0.3841      2.00000
    312      -0.3762      2.00000
    313      -0.3731      2.00000
    314      -0.3528      2.00000
    315      -0.3430      2.00000
    316      -0.3163      2.00000
    317      -0.3084      2.00000
    318      -0.2986      2.00000
    319      -0.2883      2.00000
    320      -0.2790      2.00000
    321      -0.2674      2.00000
    322      -0.2407      2.00000
    323      -0.2311      2.00000
    324      -0.2201      2.00000
    325      -0.2116      2.00000
    326      -0.2051      2.00000
    327      -0.1795      2.00000
    328      -0.1671      2.00000
    329      -0.1407      2.00000
    330      -0.1286      2.00000
    331      -0.1233      2.00000
    332      -0.1166      2.00000
    333      -0.0888      2.00000
    334      -0.0681      2.00000
    335      -0.0504      2.00000
    336      -0.0137      2.00000
    337       0.0060      2.00000
    338       0.0124      2.00000
    339       0.0342      2.00000
    340       0.0465      2.00000
    341       0.0717      2.00000
    342       0.0849      2.00000
    343       0.0921      2.00000
    344       0.1245      2.00000
    345       0.1548      2.00000
    346       0.1727      2.00000
    347       0.1967      2.00000
    348       0.2162      2.00000
    349       0.2215      2.00000
    350       0.2459      2.00000
    351       0.2519      2.00000
    352       0.2802      2.00000
    353       0.3057      2.00000
    354       0.3355      2.00000
    355       0.3506      2.00000
    356       0.3832      2.00000
    357       0.4092      2.00000
    358       0.4220      2.00000
    359       0.4521      2.00000
    360       0.4773      2.00000
    361       0.4930      2.00000
    362       0.5248      2.00000
    363       0.5514      2.00000
    364       0.5552      2.00000
    365       0.6487      2.00000
    366       0.6701      2.00000
    367       0.6799      2.00000
    368       0.7066      2.00000
    369       0.7222      2.00000
    370       0.8413      2.00000
    371       0.8579      2.00000
    372       0.8755      2.00000
    373       0.9213      2.00000
    374       0.9433      2.00000
    375       0.9594      2.00000
    376       1.0032      2.00000
    377       1.0238      2.00000
    378       1.0455      2.00000
    379       1.0552      2.00000
    380       1.0819      2.00000
    381       1.0958      2.00000
    382       1.1073      2.00000
    383       1.1515      2.00000
    384       1.1727      2.00000
    385       1.1991      2.00000
    386       1.2165      2.00000
    387       1.2251      2.00000
    388       1.2454      2.00000
    389       1.2508      2.00000
    390       1.2616      2.00000
    391       1.2702      2.00000
    392       1.2839      2.00000
    393       1.3009      2.00000
    394       1.3289      2.00000
    395       1.3388      2.00000
    396       1.3474      2.00000
    397       1.3714      2.00000
    398       1.3916      2.00000
    399       1.4010      2.00000
    400       1.4100      2.00000
    401       1.4180      2.00000
    402       1.4279      2.00000
    403       1.4362      2.00000
    404       1.4634      2.00000
    405       1.4736      2.00000
    406       1.4808      2.00000
    407       1.5072      2.00000
    408       1.5086      2.00000
    409       1.5241      2.00000
    410       1.5367      2.00000
    411       1.5574      2.00000
    412       1.5720      2.00000
    413       1.5973      2.00000
    414       1.6062      2.00000
    415       1.6158      2.00000
    416       1.6212      2.00000
    417       1.6451      2.00000
    418       1.6596      2.00000
    419       1.6912      2.00000
    420       1.7040      2.00000
    421       1.7163      2.00000
    422       1.7348      2.00000
    423       1.7644      2.00000
    424       1.7799      2.00000
    425       1.8032      2.00000
    426       1.8151      2.00000
    427       1.8380      2.00000
    428       1.8757      2.00000
    429       1.9332      2.00000
    430       1.9662      2.00000
    431       1.9927      2.00000
    432       2.0421      2.00000
    433       7.2381      0.00000
    434       7.9356      0.00000
    435       7.9933      0.00000
    436       8.0679      0.00000
    437       8.0905      0.00000
    438       8.1368      0.00000
    439       8.2723      0.00000
    440       8.3313      0.00000
    441       8.3936      0.00000
    442       8.4699      0.00000
    443       8.4916      0.00000
    444       8.5181      0.00000
    445       8.5645      0.00000
    446       8.5951      0.00000
    447       8.6047      0.00000
    448       8.6252      0.00000
    449       8.6639      0.00000
    450       8.6872      0.00000
    451       8.7112      0.00000
    452       8.7296      0.00000
    453       8.7540      0.00000
    454       8.8058      0.00000
    455       8.8208      0.00000
    456       8.8459      0.00000
    457       8.8541      0.00000
    458       8.8819      0.00000
    459       8.8942      0.00000
    460       8.9432      0.00000
    461       8.9652      0.00000
    462       8.9776      0.00000
    463       8.9996      0.00000
    464       9.0123      0.00000
    465       9.0273      0.00000
    466       9.0483      0.00000
    467       9.0530      0.00000
    468       9.0912      0.00000
    469       9.1051      0.00000
    470       9.1270      0.00000
    471       9.1409      0.00000
    472       9.1594      0.00000
    473       9.1879      0.00000
    474       9.1948      0.00000
    475       9.2159      0.00000
    476       9.2224      0.00000
    477       9.2318      0.00000
    478       9.2410      0.00000
    479       9.2454      0.00000
    480       9.2695      0.00000
    481       9.2857      0.00000
    482       9.3003      0.00000
    483       9.3271      0.00000
    484       9.3442      0.00000
    485       9.3611      0.00000
    486       9.3617      0.00000
    487       9.3660      0.00000
    488       9.3939      0.00000
    489       9.3984      0.00000
    490       9.4126      0.00000
    491       9.4183      0.00000
    492       9.4320      0.00000
    493       9.4697      0.00000
    494       9.4736      0.00000
    495       9.5003      0.00000
    496       9.5187      0.00000
    497       9.5396      0.00000
    498       9.5439      0.00000
    499       9.5670      0.00000
    500       9.5750      0.00000
    501       9.5829      0.00000
    502       9.5900      0.00000
    503       9.6021      0.00000
    504       9.6146      0.00000
    505       9.6293      0.00000
    506       9.6458      0.00000
    507       9.6572      0.00000
    508       9.6712      0.00000
    509       9.6879      0.00000
    510       9.7004      0.00000
    511       9.7046      0.00000
    512       9.7137      0.00000
    513       9.7245      0.00000
    514       9.7464      0.00000
    515       9.7558      0.00000
    516       9.7861      0.00000
    517       9.8034      0.00000
    518       9.8071      0.00000
    519       9.8283      0.00000
    520       9.8460      0.00000
    521       9.8687      0.00000
    522       9.8722      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.146   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.03386-16761.68274-15832.32617    18.18935    -7.79246   -55.30952
  Hartree  5564.12944  5657.70211  6094.65388     9.99916     4.02966   -25.47270
  E(xc)   -4053.99279 -4053.30145 -4048.99762     0.15330    -0.25380    -0.13013
  Local   -1895.62328 -2157.89888 -3456.94498   -22.78318    -5.37586    74.10517
  n-local -2183.66298 -2183.13833 -2199.98683     0.75831     0.98641    -0.61308
  augment  1164.21638  1163.23750  1164.78009    -0.48199     0.43124     0.53275
  Kinetic 15140.41434 15120.59671 15066.27320    -9.73347     7.04777     6.69079
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.64927   -50.58158   -48.64494    -3.89851    -0.92704    -0.19673
  in kB     -47.57281   -49.46237   -47.56858    -3.81225    -0.90653    -0.19237
  external pressure =      -48.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.363E+01 0.100E+03   -.113E+03 0.598E+01 -.127E+03   0.178E+02 -.961E+01 0.266E+02   -.119E-03 0.983E-04 0.544E-03
   0.973E+02 0.251E+01 0.999E+02   -.118E+03 0.518E+01 -.126E+03   0.203E+02 -.768E+01 0.264E+02   0.584E-03 0.650E-03 0.206E-03
   0.106E+03 0.791E+01 0.896E+02   -.124E+03 0.222E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.815E-03 -.272E-03 -.666E-03
   -.884E+02 0.443E+01 -.964E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.237E-03 -.119E-03 0.711E-03
   -.112E+03 0.390E+01 -.105E+03   0.130E+03 -.131E+02 0.133E+03   -.189E+02 0.922E+01 -.275E+02   0.179E-02 0.485E-03 -.100E-02
   -.894E+02 -.143E+01 -.100E+03   0.106E+03 -.912E+01 0.128E+03   -.169E+02 0.106E+02 -.275E+02   0.268E-03 0.576E-04 0.103E-02
   -.502E+02 0.787E+02 0.999E+02   0.511E+02 -.986E+02 -.126E+03   -.886E+00 0.199E+02 0.265E+02   -.296E-03 -.165E-03 0.417E-03
   -.560E+02 0.764E+02 0.101E+03   0.600E+02 -.972E+02 -.128E+03   -.404E+01 0.207E+02 0.270E+02   -.557E-03 -.167E-04 0.268E-03
   -.617E+02 0.896E+02 0.845E+02   0.620E+02 -.110E+03 -.109E+03   -.265E+00 0.202E+02 0.250E+02   0.395E-03 -.210E-04 -.904E-03
   0.401E+02 -.730E+02 -.971E+02   -.388E+02 0.926E+02 0.124E+03   -.133E+01 -.196E+02 -.264E+02   -.880E-03 0.583E-04 0.668E-03
   0.676E+02 -.870E+02 -.105E+03   -.702E+02 0.108E+03 0.132E+03   0.258E+01 -.206E+02 -.275E+02   -.131E-02 0.573E-03 -.148E-02
   0.451E+02 -.748E+02 -.101E+03   -.446E+02 0.945E+02 0.128E+03   -.544E+00 -.197E+02 -.274E+02   -.497E-03 -.103E-03 0.861E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.992E+01 0.269E+02   0.218E-03 -.459E-03 0.379E-03
   -.358E+02 -.826E+02 0.990E+02   0.526E+02 0.918E+02 -.127E+03   -.168E+02 -.915E+01 0.278E+02   0.424E-04 -.444E-03 0.683E-03
   -.434E+02 -.921E+02 0.104E+03   0.603E+02 0.101E+03 -.130E+03   -.170E+02 -.881E+01 0.262E+02   -.106E-04 -.763E-03 -.140E-02
   0.399E+02 0.688E+02 -.106E+03   -.569E+02 -.764E+02 0.133E+03   0.170E+02 0.758E+01 -.274E+02   -.171E-03 -.475E-03 0.929E-03
   0.544E+02 0.685E+02 -.102E+03   -.723E+02 -.762E+02 0.130E+03   0.180E+02 0.772E+01 -.282E+02   -.756E-03 0.109E-02 0.148E-02
   0.413E+02 0.765E+02 -.102E+03   -.586E+02 -.853E+02 0.130E+03   0.173E+02 0.880E+01 -.278E+02   -.120E-04 0.143E-04 0.113E-02
   -.913E+02 -.484E+01 0.101E+03   0.108E+03 -.439E+01 -.128E+03   -.172E+02 0.923E+01 0.273E+02   -.115E-03 -.254E-03 0.162E-04
   -.998E+02 -.293E+00 0.986E+02   0.116E+03 -.931E+01 -.127E+03   -.164E+02 0.960E+01 0.287E+02   0.237E-03 0.403E-03 -.167E-02
   -.917E+02 -.596E+00 0.103E+03   0.109E+03 -.906E+01 -.130E+03   -.169E+02 0.966E+01 0.264E+02   0.377E-04 -.851E-04 0.950E-03
   0.856E+02 0.490E+00 -.102E+03   -.102E+03 0.101E+02 0.130E+03   0.161E+02 -.105E+02 -.274E+02   0.126E-03 -.220E-03 0.460E-04
   0.872E+02 0.208E+00 -.897E+02   -.102E+03 0.106E+02 0.117E+03   0.147E+02 -.108E+02 -.274E+02   -.183E-03 -.259E-03 -.168E-02
   0.849E+02 0.563E+01 -.102E+03   -.101E+03 0.427E+01 0.130E+03   0.164E+02 -.990E+01 -.281E+02   0.288E-03 -.472E-03 0.140E-03
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.788E-01 -.200E+02 0.272E+02   -.263E-03 -.112E-04 0.454E-03
   0.587E+02 -.800E+02 0.100E+03   -.586E+02 0.996E+02 -.129E+03   -.130E+00 -.196E+02 0.283E+02   -.814E-03 -.104E-03 -.168E-02
   0.496E+02 -.787E+02 0.103E+03   -.495E+02 0.983E+02 -.130E+03   -.107E+00 -.196E+02 0.266E+02   -.135E-03 0.250E-03 0.920E-03
   -.446E+02 0.752E+02 -.102E+03   0.433E+02 -.946E+02 0.129E+03   0.135E+01 0.194E+02 -.272E+02   -.259E-03 0.254E-04 0.124E-03
   -.474E+02 0.805E+02 -.839E+02   0.441E+02 -.999E+02 0.110E+03   0.331E+01 0.194E+02 -.256E+02   0.219E-03 -.753E-03 -.122E-02
   -.497E+02 0.761E+02 -.100E+03   0.492E+02 -.960E+02 0.128E+03   0.557E+00 0.199E+02 -.282E+02   -.223E-03 0.240E-03 0.433E-03
   0.424E+02 0.838E+02 0.101E+03   -.593E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.232E-03 -.477E-03 -.405E-04
   0.517E+02 0.622E+02 0.106E+03   -.674E+02 -.725E+02 -.131E+03   0.157E+02 0.103E+02 0.258E+02   0.295E-03 0.371E-03 -.186E-02
   0.459E+02 0.806E+02 0.991E+02   -.632E+02 -.907E+02 -.125E+03   0.173E+02 0.101E+02 0.259E+02   -.120E-03 -.605E-03 0.861E-03
   -.445E+02 -.763E+02 -.101E+03   0.622E+02 0.855E+02 0.128E+03   -.176E+02 -.924E+01 -.269E+02   -.924E-04 -.336E-05 -.155E-03
   -.498E+02 -.764E+02 -.103E+03   0.679E+02 0.857E+02 0.129E+03   -.181E+02 -.925E+01 -.253E+02   0.691E-03 -.127E-02 -.135E-02
   -.410E+02 -.832E+02 -.983E+02   0.586E+02 0.940E+02 0.126E+03   -.175E+02 -.108E+02 -.278E+02   -.294E-03 0.638E-03 -.220E-03
   -.650E+02 -.235E+02 -.200E+01   0.907E+02 0.427E+02 0.236E+01   -.257E+02 -.191E+02 -.351E+00   0.314E-03 0.437E-03 0.468E-03
   -.745E+02 -.256E+02 -.918E+01   0.100E+03 0.448E+02 0.106E+02   -.259E+02 -.192E+02 -.147E+01   0.606E-03 -.423E-03 -.577E-03
   -.652E+02 -.247E+02 0.227E+00   0.911E+02 0.435E+02 0.148E+00   -.260E+02 -.189E+02 -.366E+00   0.945E-03 0.712E-03 0.844E-04
   0.619E+02 0.247E+02 0.288E+01   -.878E+02 -.436E+02 -.334E+01   0.259E+02 0.189E+02 0.456E+00   0.306E-03 0.145E-03 0.582E-03
   0.764E+02 0.208E+02 0.140E+01   -.100E+03 -.422E+02 -.179E+01   0.239E+02 0.214E+02 0.387E+00   0.678E-03 -.348E-03 -.216E-02
   0.645E+02 0.230E+02 0.228E+01   -.902E+02 -.421E+02 -.225E+01   0.257E+02 0.191E+02 -.280E-01   0.450E-03 0.589E-03 0.134E-02
   0.522E+02 -.410E+02 -.207E+01   -.817E+02 0.537E+02 0.222E+01   0.295E+02 -.127E+02 -.144E+00   -.490E-03 -.870E-05 0.290E-03
   0.529E+02 -.347E+02 -.603E+01   -.822E+02 0.485E+02 0.579E+01   0.293E+02 -.138E+02 0.240E+00   -.733E-03 -.506E-03 -.658E-03
   0.505E+02 -.485E+02 0.368E+01   -.797E+02 0.615E+02 -.321E+01   0.293E+02 -.130E+02 -.470E+00   -.149E-02 0.404E-04 -.303E-03
   -.522E+02 0.472E+02 0.247E+01   0.815E+02 -.600E+02 -.297E+01   -.292E+02 0.128E+02 0.500E+00   -.426E-03 0.133E-04 0.575E-03
   -.611E+02 0.148E+02 0.412E+01   0.919E+02 -.255E+02 -.445E+01   -.308E+02 0.107E+02 0.334E+00   0.790E-03 -.991E-04 -.124E-02
   -.524E+02 0.426E+02 0.227E+01   0.819E+02 -.554E+02 -.235E+01   -.295E+02 0.128E+02 0.803E-01   -.649E-03 0.294E-04 0.151E-02
   0.113E+02 0.662E+02 0.343E+01   -.752E+01 -.980E+02 -.375E+01   -.376E+01 0.318E+02 0.321E+00   -.994E-04 -.685E-03 0.351E-03
   0.716E+01 0.692E+02 0.392E+01   -.239E+01 -.101E+03 -.446E+01   -.477E+01 0.317E+02 0.536E+00   0.209E-03 -.441E-03 -.808E-03
   0.970E+01 0.704E+02 0.797E+01   -.597E+01 -.102E+03 -.832E+01   -.374E+01 0.319E+02 0.348E+00   -.275E-03 -.122E-02 -.163E-03
   -.873E+01 -.705E+02 -.829E+01   0.526E+01 0.103E+03 0.915E+01   0.347E+01 -.321E+02 -.854E+00   -.243E-03 -.579E-03 0.725E-03
   0.112E+02 -.590E+02 -.383E+01   -.183E+02 0.904E+02 0.403E+01   0.709E+01 -.314E+02 -.206E+00   0.281E-03 -.617E-03 -.196E-02
   -.107E+02 -.662E+02 -.275E+01   0.695E+01 0.981E+02 0.331E+01   0.376E+01 -.318E+02 -.560E+00   0.889E-04 -.940E-03 0.157E-02
   -.859E+02 0.131E+02 0.465E+01   0.114E+03 0.166E+01 -.563E+01   -.285E+02 -.148E+02 0.980E+00   -.243E-03 -.819E-04 0.129E-03
   -.826E+02 0.477E+01 0.215E+02   0.111E+03 0.109E+02 -.251E+02   -.279E+02 -.157E+02 0.362E+01   -.420E-04 0.116E-03 0.191E-03
   -.873E+02 0.165E+02 0.341E+01   0.116E+03 -.151E+01 -.393E+01   -.285E+02 -.150E+02 0.512E+00   -.557E-03 -.479E-03 -.169E-03
   0.855E+02 -.136E+02 -.329E+01   -.114E+03 -.122E+01 0.308E+01   0.286E+02 0.148E+02 0.204E+00   -.436E-03 -.289E-03 0.603E-03
   0.642E+02 0.102E+02 -.174E+02   -.904E+02 -.268E+02 0.192E+02   0.262E+02 0.166E+02 -.188E+01   -.200E-03 -.151E-03 -.148E-02
   0.851E+02 -.123E+02 0.274E+01   -.113E+03 -.260E+01 -.297E+01   0.284E+02 0.149E+02 0.238E+00   -.454E-03 -.213E-03 0.138E-02
   0.322E+02 -.808E+02 0.502E+01   -.592E+02 0.980E+02 -.606E+01   0.270E+02 -.172E+02 0.104E+01   -.101E-04 -.180E-03 0.195E-03
   0.328E+02 -.755E+02 0.700E+01   -.600E+02 0.925E+02 -.983E+01   0.272E+02 -.170E+02 0.283E+01   -.241E-03 -.398E-03 0.362E-03
   0.322E+02 -.868E+02 0.486E+01   -.595E+02 0.104E+03 -.549E+01   0.272E+02 -.175E+02 0.639E+00   0.442E-03 -.312E-03 0.186E-03
   -.337E+02 0.833E+02 -.211E+01   0.608E+02 -.101E+03 0.168E+01   -.272E+02 0.176E+02 0.428E+00   -.225E-03 -.279E-04 0.839E-03
   -.547E+02 0.531E+02 -.234E+01   0.827E+02 -.667E+02 0.327E+01   -.280E+02 0.136E+02 -.944E+00   -.399E-03 -.273E-03 -.190E-02
   -.319E+02 0.800E+02 0.543E+00   0.589E+02 -.972E+02 -.524E+00   -.271E+02 0.172E+02 -.173E-01   -.633E-04 -.195E-03 0.125E-02
   0.552E+02 0.674E+02 -.238E+01   -.566E+02 -.995E+02 0.229E+01   0.142E+01 0.321E+02 0.104E+00   0.121E-03 0.733E-04 0.317E-03
   0.674E+02 0.701E+02 -.947E+01   -.703E+02 -.102E+03 0.996E+01   0.284E+01 0.322E+02 -.495E+00   -.116E-03 -.121E-02 -.683E-03
   0.559E+02 0.639E+02 -.440E+01   -.574E+02 -.960E+02 0.563E+01   0.148E+01 0.321E+02 -.122E+01   -.177E-03 -.242E-03 0.436E-03
   -.519E+02 -.669E+02 0.100E+02   0.532E+02 0.988E+02 -.121E+02   -.137E+01 -.319E+02 0.210E+01   -.111E-03 0.103E-03 0.163E-03
   -.432E+02 -.663E+02 0.176E+02   0.433E+02 0.979E+02 -.211E+02   -.699E-01 -.316E+02 0.349E+01   0.112E-02 0.138E-02 -.255E-02
   -.545E+02 -.685E+02 0.815E+01   0.559E+02 0.101E+03 -.916E+01   -.137E+01 -.321E+02 0.100E+01   0.159E-03 0.282E-03 0.101E-02
   -.113E+00 0.229E+00 0.305E+02   0.287E+00 0.194E+00 -.634E+02   -.176E+00 -.426E+00 0.329E+02   0.128E-04 -.109E-03 -.237E-03
   -.953E+01 -.198E+02 0.178E+02   0.154E+02 0.329E+02 -.476E+02   -.585E+01 -.131E+02 0.298E+02   0.750E-03 0.129E-02 -.207E-02
   0.227E+01 0.353E+01 0.497E+02   -.223E+01 -.314E+01 -.825E+02   -.376E-01 -.389E+00 0.328E+02   0.288E-03 0.233E-03 -.793E-03
   -.351E+00 -.910E+00 0.287E+02   0.964E+00 0.223E+01 -.615E+02   -.617E+00 -.132E+01 0.327E+02   0.971E-05 -.103E-03 0.703E-03
   0.387E+02 0.859E+02 -.340E+01   -.511E+02 -.121E+03 -.124E+02   0.124E+02 0.349E+02 0.156E+02   0.844E-03 0.301E-02 0.679E-02
   0.255E+00 0.244E+00 0.341E+02   -.252E+00 0.592E-01 -.669E+02   -.333E-02 -.304E+00 0.329E+02   0.500E-04 -.992E-04 0.669E-03
   0.106E+03 0.454E+02 0.310E+01   -.104E+03 -.462E+02 -.303E+01   -.190E+01 0.820E+00 -.712E-01   0.304E-03 -.459E-03 0.104E-02
   0.984E+02 0.322E+02 -.151E+02   -.965E+02 -.330E+02 0.143E+02   -.193E+01 0.834E+00 0.759E+00   0.106E-03 -.779E-03 -.103E-02
   0.113E+03 0.483E+02 0.190E+02   -.111E+03 -.491E+02 -.182E+02   -.182E+01 0.797E+00 -.819E+00   0.227E-03 -.679E-03 -.642E-03
   -.107E+03 -.478E+02 -.295E+01   0.105E+03 0.485E+02 0.251E+01   0.198E+01 -.772E+00 0.439E+00   0.473E-03 -.307E-04 0.111E-02
   -.111E+03 -.669E+02 -.750E+01   0.108E+03 0.660E+02 0.760E+01   0.274E+01 0.987E+00 -.108E+00   0.117E-02 0.608E-04 -.324E-02
   -.108E+03 -.466E+02 0.159E+02   0.105E+03 0.474E+02 -.154E+02   0.201E+01 -.787E+00 -.545E+00   0.609E-03 -.372E-03 0.235E-02
   -.965E+02 0.696E+02 0.431E+01   0.962E+02 -.675E+02 -.427E+01   0.343E+00 -.209E+01 -.433E-01   0.569E-04 0.337E-03 0.974E-03
   -.914E+02 0.619E+02 -.163E+02   0.912E+02 -.602E+02 0.151E+02   0.196E+00 -.174E+01 0.116E+01   0.664E-03 0.964E-03 -.102E-02
   -.985E+02 0.793E+02 0.268E+02   0.984E+02 -.773E+02 -.260E+02   0.110E+00 -.205E+01 -.803E+00   0.553E-03 0.694E-03 -.263E-03
   0.899E+02 -.722E+02 -.374E+00   -.896E+02 0.700E+02 0.170E+00   -.262E+00 0.213E+01 0.202E+00   -.413E-03 0.139E-03 0.145E-02
   0.111E+03 -.380E+02 -.517E+01   -.108E+03 0.361E+02 0.537E+01   -.251E+01 0.185E+01 -.190E+00   -.810E-03 0.541E-03 -.335E-02
   0.954E+02 -.698E+02 0.115E+02   -.950E+02 0.677E+02 -.110E+02   -.325E+00 0.213E+01 -.505E+00   0.239E-04 0.272E-03 0.236E-02
   -.109E+02 -.118E+03 0.532E+01   0.930E+01 0.117E+03 -.522E+01   0.161E+01 0.134E+01 -.106E+00   -.438E-03 -.242E-03 0.993E-03
   -.439E+01 -.111E+03 -.154E+02   0.307E+01 0.109E+03 0.146E+02   0.129E+01 0.146E+01 0.780E+00   -.726E-03 0.216E-03 -.698E-03
   -.757E+01 -.120E+03 0.321E+02   0.594E+01 0.119E+03 -.312E+02   0.163E+01 0.120E+01 -.930E+00   -.297E-03 0.255E-03 -.549E-03
   0.143E+02 0.112E+03 -.535E+01   -.126E+02 -.110E+03 0.490E+01   -.169E+01 -.130E+01 0.438E+00   -.147E-03 -.367E-03 0.144E-02
   -.434E+02 0.110E+03 -.471E+01   0.424E+02 -.107E+03 0.468E+01   0.103E+01 -.294E+01 0.449E-01   -.355E-04 -.508E-03 -.327E-02
   0.117E+02 0.117E+03 0.114E+02   -.100E+02 -.116E+03 -.109E+02   -.164E+01 -.132E+01 -.476E+00   -.613E-03 -.231E-03 0.241E-02
   0.396E+01 0.746E+01 -.680E+02   -.372E+01 -.737E+01 0.675E+02   -.249E+00 -.880E-01 0.474E+00   -.276E-03 -.304E-03 0.717E-03
   -.137E+02 -.273E+01 -.315E+02   0.133E+02 0.258E+01 0.325E+02   0.379E+00 0.122E+00 -.942E+00   -.412E-03 -.469E-03 -.285E-02
   0.230E+01 0.436E+00 -.469E+02   -.224E+01 -.432E+00 0.473E+02   -.665E-01 -.897E-02 -.397E+00   -.152E-03 -.127E-03 0.172E-02
   0.177E+01 0.146E+02 0.371E+02   -.164E+01 -.143E+02 -.379E+02   -.128E+00 -.334E+00 0.765E+00   0.531E-04 -.398E-03 0.114E-02
   0.338E+01 -.927E+01 0.677E+02   -.369E+01 0.930E+01 -.667E+02   0.309E+00 -.319E-01 -.968E+00   0.157E-04 -.115E-03 -.311E-02
   -.102E+01 -.643E+00 0.570E+02   0.102E+01 0.643E+00 -.568E+02   0.365E-02 0.155E-03 -.130E+00   0.447E-04 0.993E-04 0.159E-02
   0.464E+01 0.447E+00 -.611E+02   -.450E+01 -.463E+00 0.609E+02   -.139E+00 0.114E-01 0.208E+00   -.445E-04 -.651E-04 0.957E-03
   0.977E+01 -.199E+02 -.630E+02   -.100E+02 0.196E+02 0.623E+02   0.275E+00 0.272E+00 0.762E+00   0.124E-03 -.248E-03 -.275E-02
   0.378E+01 -.167E+01 -.383E+02   -.372E+01 0.165E+01 0.392E+02   -.572E-01 0.792E-02 -.864E+00   0.654E-04 -.259E-03 0.248E-02
   -.558E+01 0.396E+01 0.438E+02   0.553E+01 -.392E+01 -.443E+02   0.457E-01 -.402E-01 0.462E+00   -.279E-03 0.341E-04 0.102E-02
   -.118E+02 0.245E+02 0.310E+02   0.118E+02 -.244E+02 -.320E+02   -.235E-01 -.116E+00 0.969E+00   -.611E-03 -.161E-03 -.311E-02
   -.462E+01 -.148E+01 0.701E+02   0.449E+01 0.150E+01 -.695E+02   0.128E+00 -.234E-01 -.554E+00   -.291E-03 0.912E-04 0.239E-02
   0.103E+02 0.413E+02 0.161E+01   -.114E+02 -.406E+02 -.145E+01   0.102E+01 -.781E+00 -.174E+00   -.411E-04 0.512E-03 0.404E-03
   0.103E+02 0.364E+02 0.683E+01   -.114E+02 -.357E+02 -.680E+01   0.112E+01 -.666E+00 -.376E-01   -.214E-03 0.694E-03 -.230E-03
   0.845E+01 0.455E+02 0.123E+01   -.946E+01 -.447E+02 -.801E+00   0.102E+01 -.894E+00 -.442E+00   -.454E-03 0.832E-03 -.309E-04
   -.672E+01 -.429E+02 -.142E+00   0.769E+01 0.421E+02 -.268E-01   -.977E+00 0.805E+00 0.162E+00   -.490E-04 0.470E-03 0.599E-03
   -.196E+02 -.309E+02 -.549E+01   0.214E+02 0.298E+02 0.538E+01   -.180E+01 0.101E+01 0.148E+00   -.713E-04 0.892E-03 -.172E-02
   -.988E+01 -.407E+02 0.277E+01   0.109E+02 0.399E+02 -.237E+01   -.101E+01 0.734E+00 -.413E+00   -.553E-04 0.723E-03 0.112E-02
   -.412E+02 -.130E+02 0.153E+01   0.411E+02 0.117E+02 -.139E+01   0.198E+00 0.129E+01 -.152E+00   -.506E-03 -.187E-03 0.357E-03
   -.423E+02 -.150E+02 0.265E+01   0.421E+02 0.137E+02 -.310E+01   0.238E+00 0.130E+01 0.461E+00   -.350E-03 -.284E-03 -.326E-03
   -.445E+02 -.140E+02 0.323E+00   0.442E+02 0.128E+02 0.344E+00   0.386E+00 0.119E+01 -.676E+00   -.500E-03 -.608E-03 -.186E-03
   0.403E+02 0.140E+02 0.996E+00   -.401E+02 -.127E+02 -.977E+00   -.239E+00 -.124E+01 -.193E-01   -.320E-03 -.941E-04 0.553E-03
   0.483E+02 -.106E+01 -.131E+01   -.482E+02 0.320E+01 0.141E+01   -.364E-01 -.211E+01 -.756E-01   -.501E-03 -.151E-03 -.162E-02
   0.409E+02 0.123E+02 0.233E+01   -.407E+02 -.110E+02 -.200E+01   -.136E+00 -.129E+01 -.345E+00   -.588E-03 -.263E-03 0.119E-02
   0.315E+02 -.282E+02 -.173E+00   -.304E+02 0.288E+02 0.338E+00   -.116E+01 -.508E+00 -.183E+00   0.529E-03 -.229E-03 0.390E-03
   0.322E+02 -.272E+02 -.714E+01   -.315E+02 0.275E+02 0.676E+01   -.756E+00 -.263E+00 0.392E+00   0.635E-03 -.310E-03 -.497E-03
   0.319E+02 -.351E+02 0.410E+01   -.308E+02 0.355E+02 -.343E+01   -.124E+01 -.422E+00 -.686E+00   0.829E-03 -.188E-03 0.218E-04
   -.299E+02 0.278E+02 0.910E+00   0.286E+02 -.284E+02 -.105E+01   0.122E+01 0.601E+00 0.127E+00   0.348E-03 -.290E-03 0.751E-03
   -.180E+02 0.946E+01 0.845E+01   0.176E+02 -.102E+02 -.675E+01   0.294E+00 0.776E+00 -.161E+01   0.346E-03 -.711E-03 -.161E-02
   -.317E+02 0.286E+02 0.259E+01   0.305E+02 -.290E+02 -.215E+01   0.115E+01 0.475E+00 -.457E+00   0.599E-03 -.336E-03 0.114E-02
   0.122E+01 0.216E+01 -.744E+02   -.137E+01 -.245E+01 0.822E+02   0.151E+00 0.286E+00 -.784E+01   0.236E-04 0.717E-05 0.216E-03
   -.174E+01 -.928E+01 -.757E+02   0.252E+01 0.119E+02 0.836E+02   -.782E+00 -.256E+01 -.774E+01   -.238E-04 -.995E-04 -.542E-03
   -.507E-01 0.428E+00 -.751E+02   0.528E-01 -.492E+00 0.829E+02   -.419E-02 0.600E-01 -.784E+01   0.130E-04 -.121E-04 0.248E-03
   0.345E+00 0.868E+00 -.752E+02   -.393E+00 -.961E+00 0.830E+02   0.453E-01 0.915E-01 -.785E+01   0.952E-05 -.131E-04 0.114E-03
   -.832E+01 -.176E+02 0.379E+02   0.101E+02 0.224E+02 -.417E+02   -.174E+01 -.471E+01 0.396E+01   -.259E-05 0.661E-05 0.567E-04
   0.295E+00 0.126E+01 -.734E+02   -.317E+00 -.140E+01 0.813E+02   0.207E-01 0.136E+00 -.783E+01   0.233E-04 0.100E-04 0.117E-03
   0.978E+01 0.206E+02 -.701E+02   -.111E+02 -.235E+02 0.773E+02   0.140E+01 0.307E+01 -.714E+01   0.766E-04 0.544E-04 -.378E-03
 -----------------------------------------------------------------------------------------------
   -.367E+01 -.136E+02 -.132E+03   0.183E-12 -.284E-13 -.995E-13   0.368E+01 0.136E+02 0.132E+03   -.324E-02 -.587E-02 0.325E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84359      0.70540      0.43001        -0.001618      0.001508      0.003805
      2.71604      0.62308      7.39333         0.007613      0.012755     -0.017443
      2.84789      0.68425     14.24956        -0.007407      0.002375     -0.005277
      1.89924      7.53886      6.37988        -0.001713     -0.002324     -0.004635
      2.06876      7.56633     13.26659        -0.002112      0.013224     -0.030372
      1.89811      7.55717     20.20885         0.002642      0.002080     -0.000203
      7.57016      2.12681      0.44410        -0.004500     -0.000051      0.006163
      7.68183      2.09108      7.40708        -0.012820     -0.007011     -0.017170
      7.48584      2.13000     14.27728        -0.007434     -0.003605     -0.001240
     -2.67390      6.12845      6.35831        -0.014420     -0.005803     -0.000222
     -2.86868      6.22431     13.23499        -0.014641     -0.017637     -0.026994
     -2.71761      6.14314     20.19479        -0.008287     -0.003027      0.001772
      3.95163      5.46286      0.42174        -0.001318     -0.008810      0.002595
      3.94247      5.37160      7.32550        -0.000023     -0.009567     -0.011249
      3.92778      5.35726     14.20790         0.002327     -0.018382     -0.017074
      0.83773      2.93264      6.42376        -0.000191     -0.000248     -0.007594
      0.77476      2.75186     13.35614         0.043476      0.068485     -0.046857
      0.83778      2.89801     20.22707         0.002772      0.002346      0.002627
      1.93138      7.61804      3.88478        -0.009048     -0.001271      0.004561
      1.94796      7.55362     10.77779         0.002404      0.000869     -0.007202
      1.92354      7.58985     17.70711        -0.009737      0.005007      0.012302
      2.93109      0.73758      2.93211        -0.004869      0.002216      0.012056
      3.01670      0.72663      9.88121        -0.006346     -0.004465     -0.002000
      2.90356      0.68686     16.75103        -0.004664      0.002741      0.017857
     -2.71227      6.15947      3.85850        -0.004359     -0.007105      0.007168
     -2.74089      6.17237     10.74803        -0.011127     -0.002333     -0.009491
     -2.73645      6.15088     17.69173        -0.004176     -0.009668      0.013163
      7.46699      2.16803      2.94327        -0.006646     -0.008728      0.011775
      7.34534      2.19122      9.88084         0.005641     -0.012490     -0.008766
      7.45746      2.15919     16.77547        -0.009110     -0.015609      0.022119
      0.83122      2.73922      3.92305         0.004908     -0.001477      0.006268
      0.75248      2.43634     10.91073         0.002635     -0.008583     -0.006017
      0.81874      2.80687     17.72857         0.008189     -0.004160      0.015262
      3.96802      5.43538      2.92360         0.006222      0.004180      0.009412
      3.96738      5.41663      9.83707        -0.000443     -0.023920     -0.007737
      3.95092      5.45352     16.71828         0.014278      0.020328      0.008886
     -0.83188      4.04019      1.69801        -0.020943     -0.015842      0.003828
     -0.83489      4.02817      8.69665        -0.010230     -0.023674     -0.004006
     -0.86176      4.02625     15.50975        -0.044040     -0.028400      0.009445
      5.63688      4.26661      5.10132        -0.016747     -0.015721     -0.001030
      5.66365      4.20721     12.00118        -0.006314     -0.027156     -0.007342
      5.62288      4.25625     18.94044        -0.026071     -0.019100     -0.001589
      1.72037      5.54205      1.68255         0.016453     -0.009795      0.000968
      1.72030      5.56322      8.59875         0.014542     -0.017570     -0.002610
      1.70717      5.51052     15.48072         0.042359     -0.021883     -0.002267
      3.06673      2.74605      5.15007         0.015895     -0.005852     -0.002243
      3.02882      2.63878     12.07371         0.021164     -0.005348      0.000246
      3.06794      2.75356     18.95054         0.026515     -0.013141      0.003328
     -0.84834      7.01011      1.65859        -0.005903      0.019159     -0.000028
     -0.82101      7.00121      8.57097        -0.002028      0.020806     -0.009924
     -0.86139      6.97192     15.46349        -0.007715      0.035551     -0.004019
      5.67254      1.30677      5.17338        -0.006286      0.012076     -0.000159
      5.66479      1.24731     12.06756        -0.007851      0.021203     -0.002070
      5.64503      1.28540     18.96816        -0.006094      0.029535      0.005477
      5.03964      1.04877      1.62065         0.003701      0.004415     -0.000182
      5.00025      1.06441      8.41936         0.007427      0.000632      0.005470
      5.02874      1.01364     15.45413         0.009991      0.008069     -0.002285
     -0.24322      7.27417      5.11868         0.001249      0.000786      0.001873
     -0.13678      7.18232     12.11801         0.005322     -0.000825      0.001220
     -0.24364      7.24663     18.93598         0.008615      0.008043      0.008179
      6.16080      3.85102      1.62824        -0.013401      0.000915      0.002338
      6.16402      3.84411      8.45854        -0.005320     -0.004519      0.006613
      6.13039      3.85684     15.48004        -0.023555      0.001539      0.007536
     -1.35236      4.42911      5.09036        -0.009510     -0.001128      0.004844
     -1.37452      4.54482     12.07795        -0.002772     -0.002096     -0.010439
     -1.36873      4.44339     18.93437        -0.014974      0.000330      0.003751
      3.16369      3.42015      1.66563         0.002282     -0.010009      0.005250
      3.09244      3.39483      8.63416        -0.002732     -0.015936     -0.006988
      3.14594      3.38469     15.52918         0.010542     -0.011044      0.015567
      1.62205      4.86559      5.04998        -0.000137     -0.008592     -0.006058
      1.53603      4.68279     11.91507         0.023315      0.001527     -0.034290
      1.62892      4.87755     18.90761         0.005622     -0.014314     -0.001421
      0.01280      0.01317      1.90521        -0.001537     -0.002047      0.015915
      4.72185      8.18454      8.81243         0.009273      0.022206     -0.034084
      4.76814      8.27647     15.74392         0.000668     -0.000414      0.012510
      0.00664     -0.00814      5.37749        -0.004406     -0.003283      0.001258
      9.61427      0.15761     12.05185         0.011772      0.039138     -0.214624
      0.00588      0.01082     19.16698        -0.000669     -0.000971      0.015152
      1.20462      2.08375      1.67415        -0.003788     -0.000366     -0.002499
      1.12770      1.99925      8.55234         0.002449      0.011497     -0.018289
      1.20317      2.04962     15.57744        -0.002641      0.003325     -0.000030
      3.57693      6.20360      5.09166        -0.004641     -0.003219     -0.002935
      3.51603      6.03428     12.02875         0.010097      0.013615     -0.009038
      3.58553      6.20714     18.95295        -0.003266      0.000486     -0.003158
      7.17125      0.01458      1.66060        -0.001484     -0.005127     -0.001848
      7.11335      0.00717      8.51561         0.004541     -0.013044      0.002081
      7.16858      0.00352     15.53289        -0.000844     -0.007861      0.000059
      2.38907      0.01166      5.09152        -0.003057     -0.007123     -0.001053
      2.64851     -0.01496     12.03846        -0.002034     -0.012460      0.004500
      2.40071      0.00355     18.96367        -0.000965     -0.006369     -0.000435
     -3.57202      6.21263      1.64972         0.000767     -0.000313     -0.001384
     -3.54000      6.18631      8.48202        -0.023535     -0.003879      0.007000
      5.96014      6.21587     15.50911         0.006590      0.000822     -0.001092
     -1.19100      2.06317      5.10967        -0.000395     -0.000704     -0.002406
      7.98027      2.29437     12.06502        -0.011418     -0.003524      0.008068
     -1.19237      2.08290     18.97506         0.003733      0.000851      0.001144
      0.03010      5.49405      6.82616        -0.004404     -0.004186     -0.001115
      0.02695      5.44367     13.82225         0.007166     -0.020103      0.004822
      0.01873      5.51375     20.69214         0.000052     -0.005135     -0.001654
      4.73708      2.85242      6.79138         0.002442     -0.010030     -0.000001
      4.73338      2.76973     13.80169        -0.002210      0.000759      0.006119
      4.77198      2.78452     20.66813        -0.002103      0.001012      0.001952
      4.80029      2.75098      3.38478        -0.001224     -0.005518     -0.001120
      4.75691      2.71027     10.25150        -0.000527     -0.005340     -0.000837
      4.79277      2.73858     17.26303        -0.000606     -0.009792      0.001211
     -0.00572      5.56190      3.36570        -0.004506     -0.000266     -0.003460
     -0.00744      5.59156     10.26974        -0.003159      0.002146     -0.004838
     -0.01157      5.52873     17.23529        -0.001042      0.001206     -0.005328
      3.68652      0.26869      1.65983         0.001152     -0.036337     -0.014178
      3.67245      0.25267      8.55268         0.016317     -0.037227      0.000216
      3.67673      0.23282     15.48887         0.008670     -0.071933     -0.013270
      1.11516      8.04477      5.13490         0.001093     -0.035461     -0.006173
      1.19759      7.99793     12.05991         0.026882     -0.047075      0.034831
      1.10965      8.02758     18.96010         0.003085     -0.054638     -0.008465
      7.51184      3.06823      1.67892         0.030530      0.014570     -0.013544
      7.50620      3.06246      8.59781         0.016998      0.011061      0.011666
      7.47428      3.06595     15.52311         0.058076      0.044761     -0.008802
     -2.69701      5.22279      5.09623         0.014774      0.015940      0.000318
     -2.76054      5.27890     12.01442         0.011705      0.021850      0.022167
     -2.72102      5.22670     18.94446         0.035905      0.025379     -0.015595
      3.16590      4.98251      1.67488        -0.029661      0.011770     -0.017078
      3.14554      4.95664      8.59306        -0.029392     -0.003540      0.010969
      3.15201      4.94598     15.49748        -0.074339      0.013288     -0.021049
      1.62005      3.30479      5.13161        -0.030815      0.008432     -0.016773
      1.55837      3.12851     12.07057        -0.029654      0.030655      0.086561
      1.62469      3.31605     18.95890        -0.042392      0.019321     -0.011855
     -4.78818      8.22785      6.35521        -0.003599      0.000170     -0.004596
      0.16371      0.48670     12.96839         0.004698      0.028118      0.194811
      0.00634      0.00294     20.14630        -0.002194     -0.003769     -0.013112
      0.00719      0.00134      2.88378        -0.002014     -0.001898     -0.014416
      0.34600      0.94492     11.45474         0.031769      0.075496      0.095221
      4.76565      8.26001     16.72389        -0.001720     -0.004809     -0.008204
      4.54863      7.80363      9.69476         0.070572      0.155412      0.042558
 -----------------------------------------------------------------------------------
    total drift:                                0.006452     -0.002056     -0.013207


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.65378149 eV

  energy  without entropy=     -941.65378149  energy(sigma->0) =     -941.65378149
 
 d Force = 0.2635617E-02[ 0.127E-02, 0.400E-02]  d Energy = 0.2647236E-02-0.116E-04
 d Force =-0.2201767E+00[-0.226E+00,-0.214E+00]  d Ewald  =-0.2201783E+00 0.166E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.64927     -3.89851     -0.19673
     -3.89851    -50.58158     -0.92704
     -0.19673     -0.92704    -48.64494
  FORCES: max atom, RMS     0.218481    0.041415
  FORCE total and by dimension    0.477624    0.214624
  Stress total and by dimension   85.579038   50.581582
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.110E-01   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7949
 eigenvalue spectrum of G is  1.0344  0.5554


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61469.33 KBytes
  max/ min on nodes  :       5759.69       4787.91

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.90: real time    9.95


----------------------------------------- Iteration   74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.66: real time    1.67
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.78

 eigenvalue-minimisations  :  4698
 total energy-change (2. order) :-0.6755263E-03  (-0.6216906E-02)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737556 magnetization 

 Broyden mixing:
  rms(total) = 0.13382E-01    rms(broyden)= 0.13362E-01
  rms(prec ) = 0.13566E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.59190314
  -Hartree energ DENC   =    -17316.47510148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00621697
  PAW double counting   =    101768.76531928  -101765.01334620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.41404300
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65445710 eV

  energy without entropy =     -941.65445710  energy(sigma->0) =     -941.65445710


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.1730346E-03  (-0.2545308E-03)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8736847 magnetization 

 Broyden mixing:
  rms(total) = 0.48590E-02    rms(broyden)= 0.48478E-02
  rms(prec ) = 0.51508E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1648
  1.1648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.59190314
  -Hartree energ DENC   =    -17316.49263774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00684469
  PAW double counting   =    101771.32380558  -101767.57223117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39690883
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65463013 eV

  energy without entropy =     -941.65463013  energy(sigma->0) =     -941.65463013


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  4066
 total energy-change (2. order) : 0.5275136E-04  (-0.1051760E-04)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737419 magnetization 

 Broyden mixing:
  rms(total) = 0.25026E-02    rms(broyden)= 0.25001E-02
  rms(prec ) = 0.26745E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5714
  0.9993  2.1436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.59190314
  -Hartree energ DENC   =    -17316.49829720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00660032
  PAW double counting   =    101771.75226259  -101768.00115447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.39048596
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65457738 eV

  energy without entropy =     -941.65457738  energy(sigma->0) =     -941.65457738


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.12

 eigenvalue-minimisations  :  3901
 total energy-change (2. order) : 0.1469249E-04  (-0.6433083E-05)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737848 magnetization 

 Broyden mixing:
  rms(total) = 0.56509E-03    rms(broyden)= 0.56277E-03
  rms(prec ) = 0.63791E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4813
  2.2587  1.0926  1.0926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.59190314
  -Hartree energ DENC   =    -17316.50644420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00655616
  PAW double counting   =    101772.18380837  -101768.43302946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.38195090
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65456269 eV

  energy without entropy =     -941.65456269  energy(sigma->0) =     -941.65456269


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.06

 eigenvalue-minimisations  :  3844
 total energy-change (2. order) : 0.9127543E-06  (-0.7023862E-06)
 number of electron     863.9999980 magnetization 
 augmentation part      122.8737848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.59190314
  -Hartree energ DENC   =    -17316.50971375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00670658
  PAW double counting   =    101772.31869071  -101768.56788427
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.37885837
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65456178 eV

  energy without entropy =     -941.65456178  energy(sigma->0) =     -941.65456178


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2396       2 -71.5485       3 -71.5841       4 -71.3437       5 -71.8518
       6 -71.2559       7 -71.2280       8 -71.5176       9 -71.6549      10 -71.3467
      11 -71.7612      12 -71.2554      13 -71.2388      14 -71.5107      15 -71.6369
      16 -71.3289      17 -71.8366      18 -71.2607      19 -71.2896      20 -71.8389
      21 -71.3402      22 -71.2120      23 -71.5996      24 -71.4659      25 -71.3184
      26 -71.7783      27 -71.3281      28 -71.2053      29 -71.6652      30 -71.4889
      31 -71.2873      32 -72.1461      33 -71.3599      34 -71.2097      35 -71.6095
      36 -71.4749      37 -71.4478      38 -71.8013      39 -71.7790      40 -71.5611
      41 -72.0927      42 -71.5322      43 -71.4464      44 -71.7374      45 -71.7971
      46 -71.5701      47 -72.0485      48 -71.5392      49 -71.4574      50 -71.7939
      51 -71.7535      52 -71.5313      53 -72.1541      54 -71.5315      55 -71.4336
      56 -71.7743      57 -71.7271      58 -71.5102      59 -72.1912      60 -71.5037
      61 -71.4229      62 -71.7672      63 -71.7386      64 -71.5219      65 -72.1121
      66 -71.5036      67 -71.4298      68 -71.7220      69 -71.7561      70 -71.5291
      71 -72.1588      72 -71.5118      73 -70.9041      74 -71.2632      75 -71.1871
      76 -70.9921      77 -74.0780      78 -70.9744      79 -44.3094      80 -44.7831
      81 -44.5188      82 -44.4175      83 -45.2875      84 -44.4053      85 -44.3077
      86 -44.5837      87 -44.5875      88 -44.4113      89 -44.9797      90 -44.3711
      91 -44.3062      92 -44.6285      93 -44.6107      94 -44.4066      95 -45.1136
      96 -44.3717      97 -44.8595      98 -45.0726      99 -44.6459     100 -44.6802
     101 -45.0521     102 -44.5754     103 -44.6763     104 -45.1319     105 -44.7876
     106 -44.5723     107 -44.9875     108 -44.7361     109 -86.2695     110 -86.6076
     111 -86.5656     112 -86.3553     113 -86.9306     114 -86.3432     115 -86.2636
     116 -86.6195     117 -86.5922     118 -86.3682     119 -86.8633     120 -86.3411
     121 -86.2668     122 -86.5848     123 -86.5976     124 -86.3664     125 -86.9945
     126 -86.3518     127 -35.7050     128 -37.8592     129 -35.6847     130 -35.6326
     131 -36.9629     132 -35.8689     133 -36.1087
 
 
 
 E-fermi :   2.2736     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4032      2.00000
      2     -36.2622      2.00000
      3     -36.2392      2.00000
      4     -36.1939      2.00000
      5     -36.1683      2.00000
      6     -36.1242      2.00000
      7     -36.1128      2.00000
      8     -35.9661      2.00000
      9     -35.9019      2.00000
     10     -35.8972      2.00000
     11     -35.8542      2.00000
     12     -35.8106      2.00000
     13     -35.7839      2.00000
     14     -35.7579      2.00000
     15     -35.7565      2.00000
     16     -35.7344      2.00000
     17     -35.7142      2.00000
     18     -35.7141      2.00000
     19     -35.6940      2.00000
     20     -35.6916      2.00000
     21     -35.6527      2.00000
     22     -35.5421      2.00000
     23     -35.5345      2.00000
     24     -35.5294      2.00000
     25     -35.5288      2.00000
     26     -35.4981      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4317      2.00000
     30     -35.4306      2.00000
     31     -18.9097      2.00000
     32     -18.6565      2.00000
     33     -18.5813      2.00000
     34     -18.4763      2.00000
     35     -18.3568      2.00000
     36     -18.3222      2.00000
     37     -18.3154      2.00000
     38     -18.2806      2.00000
     39     -18.2370      2.00000
     40     -18.2221      2.00000
     41     -18.0970      2.00000
     42     -18.0775      2.00000
     43     -18.0460      2.00000
     44     -18.0355      2.00000
     45     -18.0185      2.00000
     46     -18.0138      2.00000
     47     -17.9655      2.00000
     48     -17.8863      2.00000
     49     -17.8817      2.00000
     50     -17.6985      2.00000
     51     -17.6110      2.00000
     52     -17.5608      2.00000
     53     -17.5271      2.00000
     54     -17.5074      2.00000
     55     -17.4486      2.00000
     56     -17.4414      2.00000
     57     -17.4072      2.00000
     58     -17.3704      2.00000
     59     -17.3610      2.00000
     60     -17.3551      2.00000
     61     -17.3167      2.00000
     62     -17.2951      2.00000
     63     -17.2827      2.00000
     64     -17.2684      2.00000
     65     -17.2398      2.00000
     66     -17.2124      2.00000
     67     -17.2042      2.00000
     68     -17.1902      2.00000
     69     -17.1891      2.00000
     70     -17.1733      2.00000
     71     -17.1587      2.00000
     72     -17.1393      2.00000
     73     -17.1093      2.00000
     74     -17.0997      2.00000
     75     -17.0773      2.00000
     76     -17.0647      2.00000
     77     -17.0560      2.00000
     78     -17.0512      2.00000
     79     -17.0492      2.00000
     80     -17.0409      2.00000
     81     -17.0182      2.00000
     82     -17.0061      2.00000
     83     -17.0038      2.00000
     84     -16.9945      2.00000
     85     -16.9761      2.00000
     86     -16.9669      2.00000
     87     -16.9572      2.00000
     88     -16.9489      2.00000
     89     -16.9424      2.00000
     90     -16.9374      2.00000
     91     -16.9130      2.00000
     92     -16.9029      2.00000
     93     -16.8979      2.00000
     94     -16.8868      2.00000
     95     -16.8820      2.00000
     96     -16.8728      2.00000
     97     -16.8609      2.00000
     98     -16.8527      2.00000
     99     -16.8350      2.00000
    100     -16.8304      2.00000
    101     -16.8271      2.00000
    102     -16.8197      2.00000
    103     -16.8180      2.00000
    104     -16.7920      2.00000
    105     -16.7753      2.00000
    106     -16.7725      2.00000
    107     -16.7641      2.00000
    108     -16.7604      2.00000
    109     -16.7562      2.00000
    110     -16.7357      2.00000
    111     -16.7295      2.00000
    112     -16.7097      2.00000
    113     -16.6955      2.00000
    114     -16.6904      2.00000
    115     -16.6884      2.00000
    116     -16.6775      2.00000
    117     -16.6731      2.00000
    118     -16.6699      2.00000
    119     -16.6633      2.00000
    120     -16.6558      2.00000
    121     -16.6392      2.00000
    122     -16.6308      2.00000
    123     -16.6019      2.00000
    124     -16.5974      2.00000
    125     -16.5744      2.00000
    126     -16.5689      2.00000
    127     -16.5588      2.00000
    128     -16.5563      2.00000
    129     -16.5485      2.00000
    130     -16.5411      2.00000
    131     -16.5385      2.00000
    132     -16.4665      2.00000
    133     -16.4618      2.00000
    134     -16.4450      2.00000
    135     -16.4297      2.00000
    136     -16.4264      2.00000
    137     -16.3998      2.00000
    138     -16.3471      2.00000
    139     -16.3414      2.00000
    140     -15.8043      2.00000
    141     -15.7397      2.00000
    142     -15.7134      2.00000
    143     -15.6964      2.00000
    144     -15.5883      2.00000
    145     -15.5306      2.00000
    146     -15.5022      2.00000
    147     -15.4817      2.00000
    148     -15.4195      2.00000
    149     -15.4106      2.00000
    150     -15.3875      2.00000
    151     -15.3760      2.00000
    152     -15.3673      2.00000
    153     -15.3594      2.00000
    154     -15.3529      2.00000
    155     -15.3062      2.00000
    156     -15.2766      2.00000
    157     -15.2720      2.00000
    158     -15.2355      2.00000
    159     -15.2259      2.00000
    160     -15.2023      2.00000
    161     -15.1996      2.00000
    162     -15.1887      2.00000
    163     -15.1792      2.00000
    164     -15.1779      2.00000
    165     -15.1633      2.00000
    166     -15.1539      2.00000
    167     -15.1453      2.00000
    168     -15.1328      2.00000
    169     -15.1251      2.00000
    170     -15.0935      2.00000
    171     -15.0859      2.00000
    172     -15.0692      2.00000
    173     -15.0600      2.00000
    174     -15.0562      2.00000
    175     -15.0240      2.00000
    176     -14.9812      2.00000
    177     -14.9747      2.00000
    178     -14.9674      2.00000
    179     -14.9574      2.00000
    180     -14.9514      2.00000
    181     -14.9444      2.00000
    182     -14.9349      2.00000
    183     -14.9301      2.00000
    184     -14.9294      2.00000
    185     -14.8931      2.00000
    186     -14.8537      2.00000
    187     -14.8524      2.00000
    188     -14.8390      2.00000
    189     -14.8345      2.00000
    190     -14.8294      2.00000
    191     -14.8060      2.00000
    192     -14.7603      2.00000
    193     -14.7558      2.00000
    194     -14.7432      2.00000
    195     -14.7311      2.00000
    196     -14.5640      2.00000
    197     -14.5390      2.00000
    198     -14.4521      2.00000
    199      -6.5118      2.00000
    200      -5.5352      2.00000
    201      -5.2971      2.00000
    202      -5.2233      2.00000
    203      -5.1589      2.00000
    204      -5.1197      2.00000
    205      -4.9808      2.00000
    206      -4.9509      2.00000
    207      -4.9423      2.00000
    208      -4.9244      2.00000
    209      -4.9095      2.00000
    210      -4.8155      2.00000
    211      -4.7368      2.00000
    212      -4.7301      2.00000
    213      -4.6813      2.00000
    214      -4.6709      2.00000
    215      -4.6439      2.00000
    216      -4.5895      2.00000
    217      -4.5869      2.00000
    218      -3.6428      2.00000
    219      -3.3722      2.00000
    220      -3.3277      2.00000
    221      -3.2281      2.00000
    222      -3.1820      2.00000
    223      -3.0896      2.00000
    224      -3.0809      2.00000
    225      -3.0710      2.00000
    226      -3.0509      2.00000
    227      -3.0230      2.00000
    228      -3.0172      2.00000
    229      -2.9715      2.00000
    230      -2.9340      2.00000
    231      -2.9135      2.00000
    232      -2.8987      2.00000
    233      -2.8745      2.00000
    234      -2.8473      2.00000
    235      -2.8413      2.00000
    236      -2.8356      2.00000
    237      -2.8212      2.00000
    238      -2.8139      2.00000
    239      -2.7882      2.00000
    240      -2.7851      2.00000
    241      -2.7589      2.00000
    242      -2.7458      2.00000
    243      -2.7294      2.00000
    244      -2.7137      2.00000
    245      -2.6637      2.00000
    246      -2.6609      2.00000
    247      -2.6428      2.00000
    248      -2.6347      2.00000
    249      -2.6263      2.00000
    250      -2.6142      2.00000
    251      -2.6017      2.00000
    252      -2.5615      2.00000
    253      -2.5524      2.00000
    254      -2.5321      2.00000
    255      -2.5276      2.00000
    256      -2.5215      2.00000
    257      -2.4731      2.00000
    258      -2.4602      2.00000
    259      -2.4456      2.00000
    260      -2.4398      2.00000
    261      -2.3655      2.00000
    262      -2.3559      2.00000
    263      -2.3511      2.00000
    264      -2.3470      2.00000
    265      -2.3327      2.00000
    266      -2.3214      2.00000
    267      -2.2967      2.00000
    268      -2.2936      2.00000
    269      -2.2882      2.00000
    270      -2.2093      2.00000
    271      -2.1956      2.00000
    272      -2.1899      2.00000
    273      -2.1669      2.00000
    274      -2.1652      2.00000
    275      -2.0970      2.00000
    276      -1.9429      2.00000
    277      -1.6392      2.00000
    278      -1.5308      2.00000
    279      -1.3482      2.00000
    280      -1.2762      2.00000
    281      -1.1224      2.00000
    282      -1.0889      2.00000
    283      -1.0389      2.00000
    284      -1.0023      2.00000
    285      -0.9394      2.00000
    286      -0.8995      2.00000
    287      -0.8855      2.00000
    288      -0.8605      2.00000
    289      -0.8394      2.00000
    290      -0.8231      2.00000
    291      -0.7787      2.00000
    292      -0.7539      2.00000
    293      -0.7267      2.00000
    294      -0.7084      2.00000
    295      -0.6967      2.00000
    296      -0.6733      2.00000
    297      -0.6351      2.00000
    298      -0.6219      2.00000
    299      -0.6064      2.00000
    300      -0.5968      2.00000
    301      -0.5834      2.00000
    302      -0.5735      2.00000
    303      -0.5384      2.00000
    304      -0.5232      2.00000
    305      -0.5185      2.00000
    306      -0.5139      2.00000
    307      -0.4552      2.00000
    308      -0.4314      2.00000
    309      -0.4304      2.00000
    310      -0.4165      2.00000
    311      -0.4107      2.00000
    312      -0.4003      2.00000
    313      -0.3974      2.00000
    314      -0.3810      2.00000
    315      -0.3737      2.00000
    316      -0.3558      2.00000
    317      -0.3072      2.00000
    318      -0.2910      2.00000
    319      -0.2800      2.00000
    320      -0.2768      2.00000
    321      -0.2503      2.00000
    322      -0.2453      2.00000
    323      -0.2376      2.00000
    324      -0.2342      2.00000
    325      -0.1804      2.00000
    326      -0.1788      2.00000
    327      -0.1616      2.00000
    328      -0.1310      2.00000
    329      -0.1122      2.00000
    330      -0.1066      2.00000
    331      -0.0985      2.00000
    332      -0.0933      2.00000
    333      -0.0833      2.00000
    334      -0.0769      2.00000
    335      -0.0359      2.00000
    336      -0.0059      2.00000
    337       0.0042      2.00000
    338       0.0094      2.00000
    339       0.0889      2.00000
    340       0.1086      2.00000
    341       0.1100      2.00000
    342       0.1239      2.00000
    343       0.1414      2.00000
    344       0.1562      2.00000
    345       0.1944      2.00000
    346       0.2048      2.00000
    347       0.2181      2.00000
    348       0.2291      2.00000
    349       0.2525      2.00000
    350       0.2609      2.00000
    351       0.2704      2.00000
    352       0.2887      2.00000
    353       0.3042      2.00000
    354       0.3176      2.00000
    355       0.3695      2.00000
    356       0.3743      2.00000
    357       0.4000      2.00000
    358       0.4031      2.00000
    359       0.4159      2.00000
    360       0.4310      2.00000
    361       0.4431      2.00000
    362       0.4482      2.00000
    363       0.5176      2.00000
    364       0.5191      2.00000
    365       0.5697      2.00000
    366       0.6482      2.00000
    367       0.6501      2.00000
    368       0.7382      2.00000
    369       0.7765      2.00000
    370       0.8353      2.00000
    371       0.8657      2.00000
    372       0.8833      2.00000
    373       0.9072      2.00000
    374       0.9354      2.00000
    375       0.9678      2.00000
    376       0.9801      2.00000
    377       1.0029      2.00000
    378       1.0242      2.00000
    379       1.0350      2.00000
    380       1.0765      2.00000
    381       1.1011      2.00000
    382       1.1198      2.00000
    383       1.1350      2.00000
    384       1.1500      2.00000
    385       1.1572      2.00000
    386       1.1638      2.00000
    387       1.2118      2.00000
    388       1.2236      2.00000
    389       1.2348      2.00000
    390       1.2455      2.00000
    391       1.2564      2.00000
    392       1.2704      2.00000
    393       1.2804      2.00000
    394       1.2838      2.00000
    395       1.3286      2.00000
    396       1.3416      2.00000
    397       1.3786      2.00000
    398       1.3950      2.00000
    399       1.4220      2.00000
    400       1.4343      2.00000
    401       1.4423      2.00000
    402       1.4582      2.00000
    403       1.4669      2.00000
    404       1.4726      2.00000
    405       1.4788      2.00000
    406       1.4980      2.00000
    407       1.5044      2.00000
    408       1.5373      2.00000
    409       1.5608      2.00000
    410       1.5632      2.00000
    411       1.5765      2.00000
    412       1.5850      2.00000
    413       1.5998      2.00000
    414       1.6082      2.00000
    415       1.6472      2.00000
    416       1.6500      2.00000
    417       1.6624      2.00000
    418       1.6865      2.00000
    419       1.7127      2.00000
    420       1.7420      2.00000
    421       1.7509      2.00000
    422       1.7814      2.00000
    423       1.8036      2.00000
    424       1.8151      2.00000
    425       1.8308      2.00000
    426       1.8785      2.00000
    427       1.9110      2.00000
    428       1.9141      2.00000
    429       1.9220      2.00000
    430       1.9898      2.00000
    431       1.9921      2.00000
    432       2.0102      2.00000
    433       6.8317      0.00000
    434       7.6160      0.00000
    435       7.7433      0.00000
    436       8.0414      0.00000
    437       8.1346      0.00000
    438       8.1890      0.00000
    439       8.2098      0.00000
    440       8.3919      0.00000
    441       8.4627      0.00000
    442       8.5107      0.00000
    443       8.5356      0.00000
    444       8.5476      0.00000
    445       8.5572      0.00000
    446       8.5648      0.00000
    447       8.6042      0.00000
    448       8.6645      0.00000
    449       8.6805      0.00000
    450       8.6874      0.00000
    451       8.7202      0.00000
    452       8.7471      0.00000
    453       8.7603      0.00000
    454       8.7738      0.00000
    455       8.8403      0.00000
    456       8.8509      0.00000
    457       8.8534      0.00000
    458       8.8749      0.00000
    459       8.9096      0.00000
    460       8.9339      0.00000
    461       8.9398      0.00000
    462       8.9479      0.00000
    463       8.9546      0.00000
    464       8.9727      0.00000
    465       8.9863      0.00000
    466       9.0021      0.00000
    467       9.0364      0.00000
    468       9.0724      0.00000
    469       9.1155      0.00000
    470       9.1317      0.00000
    471       9.1468      0.00000
    472       9.1587      0.00000
    473       9.1766      0.00000
    474       9.2027      0.00000
    475       9.2162      0.00000
    476       9.2215      0.00000
    477       9.2617      0.00000
    478       9.2721      0.00000
    479       9.2855      0.00000
    480       9.2939      0.00000
    481       9.3112      0.00000
    482       9.3147      0.00000
    483       9.3361      0.00000
    484       9.3374      0.00000
    485       9.3668      0.00000
    486       9.3852      0.00000
    487       9.4052      0.00000
    488       9.4336      0.00000
    489       9.4413      0.00000
    490       9.4477      0.00000
    491       9.4631      0.00000
    492       9.4764      0.00000
    493       9.4937      0.00000
    494       9.4979      0.00000
    495       9.5144      0.00000
    496       9.5206      0.00000
    497       9.5361      0.00000
    498       9.5521      0.00000
    499       9.5869      0.00000
    500       9.5962      0.00000
    501       9.6001      0.00000
    502       9.6204      0.00000
    503       9.6283      0.00000
    504       9.6478      0.00000
    505       9.6602      0.00000
    506       9.6674      0.00000
    507       9.6770      0.00000
    508       9.6906      0.00000
    509       9.7087      0.00000
    510       9.7292      0.00000
    511       9.7400      0.00000
    512       9.7499      0.00000
    513       9.7649      0.00000
    514       9.7799      0.00000
    515       9.7954      0.00000
    516       9.8096      0.00000
    517       9.8132      0.00000
    518       9.8382      0.00000
    519       9.8548      0.00000
    520       9.8581      0.00000
    521       9.8727      0.00000
    522       9.8967      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4032      2.00000
      2     -36.2622      2.00000
      3     -36.2393      2.00000
      4     -36.1939      2.00000
      5     -36.1683      2.00000
      6     -36.1242      2.00000
      7     -36.1128      2.00000
      8     -35.9661      2.00000
      9     -35.9019      2.00000
     10     -35.8972      2.00000
     11     -35.8542      2.00000
     12     -35.8106      2.00000
     13     -35.7839      2.00000
     14     -35.7579      2.00000
     15     -35.7565      2.00000
     16     -35.7344      2.00000
     17     -35.7142      2.00000
     18     -35.7141      2.00000
     19     -35.6940      2.00000
     20     -35.6916      2.00000
     21     -35.6527      2.00000
     22     -35.5421      2.00000
     23     -35.5345      2.00000
     24     -35.5294      2.00000
     25     -35.5288      2.00000
     26     -35.4981      2.00000
     27     -35.4961      2.00000
     28     -35.4343      2.00000
     29     -35.4317      2.00000
     30     -35.4306      2.00000
     31     -18.9307      2.00000
     32     -18.6899      2.00000
     33     -18.5411      2.00000
     34     -18.4259      2.00000
     35     -18.3773      2.00000
     36     -18.3366      2.00000
     37     -18.3156      2.00000
     38     -18.2625      2.00000
     39     -18.2380      2.00000
     40     -18.1974      2.00000
     41     -18.1148      2.00000
     42     -18.1013      2.00000
     43     -18.0537      2.00000
     44     -18.0357      2.00000
     45     -18.0102      2.00000
     46     -17.9957      2.00000
     47     -17.9781      2.00000
     48     -17.9078      2.00000
     49     -17.8542      2.00000
     50     -17.6621      2.00000
     51     -17.6487      2.00000
     52     -17.5307      2.00000
     53     -17.5209      2.00000
     54     -17.5102      2.00000
     55     -17.4701      2.00000
     56     -17.4537      2.00000
     57     -17.3912      2.00000
     58     -17.3825      2.00000
     59     -17.3500      2.00000
     60     -17.3384      2.00000
     61     -17.3225      2.00000
     62     -17.3025      2.00000
     63     -17.2861      2.00000
     64     -17.2410      2.00000
     65     -17.2237      2.00000
     66     -17.2172      2.00000
     67     -17.2071      2.00000
     68     -17.1993      2.00000
     69     -17.1843      2.00000
     70     -17.1664      2.00000
     71     -17.1588      2.00000
     72     -17.1531      2.00000
     73     -17.1261      2.00000
     74     -17.1095      2.00000
     75     -17.0840      2.00000
     76     -17.0775      2.00000
     77     -17.0600      2.00000
     78     -17.0449      2.00000
     79     -17.0436      2.00000
     80     -17.0336      2.00000
     81     -17.0193      2.00000
     82     -17.0115      2.00000
     83     -17.0070      2.00000
     84     -16.9907      2.00000
     85     -16.9818      2.00000
     86     -16.9687      2.00000
     87     -16.9681      2.00000
     88     -16.9543      2.00000
     89     -16.9435      2.00000
     90     -16.9328      2.00000
     91     -16.9198      2.00000
     92     -16.9154      2.00000
     93     -16.8988      2.00000
     94     -16.8940      2.00000
     95     -16.8860      2.00000
     96     -16.8631      2.00000
     97     -16.8560      2.00000
     98     -16.8495      2.00000
     99     -16.8429      2.00000
    100     -16.8336      2.00000
    101     -16.8186      2.00000
    102     -16.8115      2.00000
    103     -16.8078      2.00000
    104     -16.7930      2.00000
    105     -16.7800      2.00000
    106     -16.7698      2.00000
    107     -16.7644      2.00000
    108     -16.7577      2.00000
    109     -16.7513      2.00000
    110     -16.7431      2.00000
    111     -16.7322      2.00000
    112     -16.7112      2.00000
    113     -16.7089      2.00000
    114     -16.7032      2.00000
    115     -16.6947      2.00000
    116     -16.6920      2.00000
    117     -16.6758      2.00000
    118     -16.6720      2.00000
    119     -16.6524      2.00000
    120     -16.6345      2.00000
    121     -16.6262      2.00000
    122     -16.6194      2.00000
    123     -16.5998      2.00000
    124     -16.5883      2.00000
    125     -16.5821      2.00000
    126     -16.5746      2.00000
    127     -16.5703      2.00000
    128     -16.5549      2.00000
    129     -16.5482      2.00000
    130     -16.5397      2.00000
    131     -16.5313      2.00000
    132     -16.4844      2.00000
    133     -16.4676      2.00000
    134     -16.4368      2.00000
    135     -16.4293      2.00000
    136     -16.4056      2.00000
    137     -16.3964      2.00000
    138     -16.3637      2.00000
    139     -16.3391      2.00000
    140     -15.8009      2.00000
    141     -15.7561      2.00000
    142     -15.7214      2.00000
    143     -15.6510      2.00000
    144     -15.5734      2.00000
    145     -15.5186      2.00000
    146     -15.5073      2.00000
    147     -15.4934      2.00000
    148     -15.4546      2.00000
    149     -15.4114      2.00000
    150     -15.3859      2.00000
    151     -15.3782      2.00000
    152     -15.3626      2.00000
    153     -15.3552      2.00000
    154     -15.3400      2.00000
    155     -15.3007      2.00000
    156     -15.2908      2.00000
    157     -15.2789      2.00000
    158     -15.2446      2.00000
    159     -15.2186      2.00000
    160     -15.2088      2.00000
    161     -15.2036      2.00000
    162     -15.2009      2.00000
    163     -15.1893      2.00000
    164     -15.1791      2.00000
    165     -15.1730      2.00000
    166     -15.1669      2.00000
    167     -15.1493      2.00000
    168     -15.1381      2.00000
    169     -15.1120      2.00000
    170     -15.0943      2.00000
    171     -15.0750      2.00000
    172     -15.0690      2.00000
    173     -15.0503      2.00000
    174     -15.0407      2.00000
    175     -15.0324      2.00000
    176     -15.0107      2.00000
    177     -15.0005      2.00000
    178     -14.9855      2.00000
    179     -14.9779      2.00000
    180     -14.9564      2.00000
    181     -14.9323      2.00000
    182     -14.9207      2.00000
    183     -14.9139      2.00000
    184     -14.8954      2.00000
    185     -14.8831      2.00000
    186     -14.8670      2.00000
    187     -14.8551      2.00000
    188     -14.8465      2.00000
    189     -14.8234      2.00000
    190     -14.8083      2.00000
    191     -14.7935      2.00000
    192     -14.7691      2.00000
    193     -14.7540      2.00000
    194     -14.7302      2.00000
    195     -14.7178      2.00000
    196     -14.5507      2.00000
    197     -14.5298      2.00000
    198     -14.4556      2.00000
    199      -6.5158      2.00000
    200      -5.4488      2.00000
    201      -5.3422      2.00000
    202      -5.2427      2.00000
    203      -5.0878      2.00000
    204      -5.0788      2.00000
    205      -4.9971      2.00000
    206      -4.9784      2.00000
    207      -4.9515      2.00000
    208      -4.9303      2.00000
    209      -4.8824      2.00000
    210      -4.8017      2.00000
    211      -4.7903      2.00000
    212      -4.7467      2.00000
    213      -4.7011      2.00000
    214      -4.6776      2.00000
    215      -4.6633      2.00000
    216      -4.6021      2.00000
    217      -4.5347      2.00000
    218      -3.7706      2.00000
    219      -3.4576      2.00000
    220      -3.3898      2.00000
    221      -3.2673      2.00000
    222      -3.2003      2.00000
    223      -3.1476      2.00000
    224      -3.1182      2.00000
    225      -3.1082      2.00000
    226      -3.0906      2.00000
    227      -3.0538      2.00000
    228      -3.0168      2.00000
    229      -2.9882      2.00000
    230      -2.9637      2.00000
    231      -2.9547      2.00000
    232      -2.9410      2.00000
    233      -2.9353      2.00000
    234      -2.9056      2.00000
    235      -2.8599      2.00000
    236      -2.8337      2.00000
    237      -2.7931      2.00000
    238      -2.7755      2.00000
    239      -2.7730      2.00000
    240      -2.7535      2.00000
    241      -2.7329      2.00000
    242      -2.7237      2.00000
    243      -2.7205      2.00000
    244      -2.7016      2.00000
    245      -2.6887      2.00000
    246      -2.6728      2.00000
    247      -2.6571      2.00000
    248      -2.6332      2.00000
    249      -2.6214      2.00000
    250      -2.5933      2.00000
    251      -2.5863      2.00000
    252      -2.5792      2.00000
    253      -2.5675      2.00000
    254      -2.5362      2.00000
    255      -2.5126      2.00000
    256      -2.4906      2.00000
    257      -2.4807      2.00000
    258      -2.4447      2.00000
    259      -2.4260      2.00000
    260      -2.4014      2.00000
    261      -2.3844      2.00000
    262      -2.3721      2.00000
    263      -2.3417      2.00000
    264      -2.3368      2.00000
    265      -2.2874      2.00000
    266      -2.2739      2.00000
    267      -2.2543      2.00000
    268      -2.2182      2.00000
    269      -2.2028      2.00000
    270      -2.1945      2.00000
    271      -2.1755      2.00000
    272      -2.1465      2.00000
    273      -2.1194      2.00000
    274      -2.0829      2.00000
    275      -2.0288      2.00000
    276      -1.9430      2.00000
    277      -1.6320      2.00000
    278      -1.5639      2.00000
    279      -1.2124      2.00000
    280      -1.1233      2.00000
    281      -1.0861      2.00000
    282      -1.0674      2.00000
    283      -0.9962      2.00000
    284      -0.9914      2.00000
    285      -0.9613      2.00000
    286      -0.8627      2.00000
    287      -0.8505      2.00000
    288      -0.8386      2.00000
    289      -0.8011      2.00000
    290      -0.7804      2.00000
    291      -0.7684      2.00000
    292      -0.7385      2.00000
    293      -0.7293      2.00000
    294      -0.7148      2.00000
    295      -0.6923      2.00000
    296      -0.6801      2.00000
    297      -0.6664      2.00000
    298      -0.6429      2.00000
    299      -0.6176      2.00000
    300      -0.6101      2.00000
    301      -0.5918      2.00000
    302      -0.5593      2.00000
    303      -0.5527      2.00000
    304      -0.5451      2.00000
    305      -0.5268      2.00000
    306      -0.4925      2.00000
    307      -0.4668      2.00000
    308      -0.4641      2.00000
    309      -0.4435      2.00000
    310      -0.4255      2.00000
    311      -0.3991      2.00000
    312      -0.3756      2.00000
    313      -0.3662      2.00000
    314      -0.3660      2.00000
    315      -0.3471      2.00000
    316      -0.3336      2.00000
    317      -0.3040      2.00000
    318      -0.3014      2.00000
    319      -0.2905      2.00000
    320      -0.2838      2.00000
    321      -0.2603      2.00000
    322      -0.2363      2.00000
    323      -0.2283      2.00000
    324      -0.2240      2.00000
    325      -0.2188      2.00000
    326      -0.1989      2.00000
    327      -0.1790      2.00000
    328      -0.1623      2.00000
    329      -0.1527      2.00000
    330      -0.1355      2.00000
    331      -0.1182      2.00000
    332      -0.1165      2.00000
    333      -0.0787      2.00000
    334      -0.0698      2.00000
    335      -0.0506      2.00000
    336      -0.0166      2.00000
    337       0.0066      2.00000
    338       0.0130      2.00000
    339       0.0339      2.00000
    340       0.0432      2.00000
    341       0.0648      2.00000
    342       0.0831      2.00000
    343       0.0884      2.00000
    344       0.1175      2.00000
    345       0.1509      2.00000
    346       0.1728      2.00000
    347       0.2032      2.00000
    348       0.2165      2.00000
    349       0.2331      2.00000
    350       0.2358      2.00000
    351       0.2595      2.00000
    352       0.2792      2.00000
    353       0.3056      2.00000
    354       0.3334      2.00000
    355       0.3459      2.00000
    356       0.3783      2.00000
    357       0.4129      2.00000
    358       0.4231      2.00000
    359       0.4627      2.00000
    360       0.4751      2.00000
    361       0.4878      2.00000
    362       0.5314      2.00000
    363       0.5484      2.00000
    364       0.5600      2.00000
    365       0.6523      2.00000
    366       0.6800      2.00000
    367       0.6928      2.00000
    368       0.7055      2.00000
    369       0.7200      2.00000
    370       0.7701      2.00000
    371       0.8343      2.00000
    372       0.8618      2.00000
    373       0.9122      2.00000
    374       0.9350      2.00000
    375       0.9781      2.00000
    376       1.0065      2.00000
    377       1.0453      2.00000
    378       1.0649      2.00000
    379       1.0793      2.00000
    380       1.0924      2.00000
    381       1.1038      2.00000
    382       1.1190      2.00000
    383       1.1570      2.00000
    384       1.1634      2.00000
    385       1.1962      2.00000
    386       1.2066      2.00000
    387       1.2232      2.00000
    388       1.2446      2.00000
    389       1.2542      2.00000
    390       1.2600      2.00000
    391       1.2747      2.00000
    392       1.2871      2.00000
    393       1.2904      2.00000
    394       1.3207      2.00000
    395       1.3362      2.00000
    396       1.3494      2.00000
    397       1.3684      2.00000
    398       1.3836      2.00000
    399       1.4004      2.00000
    400       1.4086      2.00000
    401       1.4174      2.00000
    402       1.4379      2.00000
    403       1.4458      2.00000
    404       1.4695      2.00000
    405       1.4759      2.00000
    406       1.4825      2.00000
    407       1.4926      2.00000
    408       1.5111      2.00000
    409       1.5143      2.00000
    410       1.5447      2.00000
    411       1.5524      2.00000
    412       1.5704      2.00000
    413       1.6010      2.00000
    414       1.6053      2.00000
    415       1.6148      2.00000
    416       1.6270      2.00000
    417       1.6421      2.00000
    418       1.6521      2.00000
    419       1.6947      2.00000
    420       1.7007      2.00000
    421       1.7158      2.00000
    422       1.7435      2.00000
    423       1.7670      2.00000
    424       1.7827      2.00000
    425       1.7969      2.00000
    426       1.8177      2.00000
    427       1.8341      2.00000
    428       1.8778      2.00000
    429       1.9334      2.00000
    430       1.9647      2.00000
    431       1.9918      2.00000
    432       2.0456      2.00000
    433       7.2747      0.00000
    434       7.9331      0.00000
    435       8.0048      0.00000
    436       8.0737      0.00000
    437       8.0808      0.00000
    438       8.1631      0.00000
    439       8.2263      0.00000
    440       8.3571      0.00000
    441       8.3875      0.00000
    442       8.4443      0.00000
    443       8.4635      0.00000
    444       8.5194      0.00000
    445       8.5656      0.00000
    446       8.5962      0.00000
    447       8.6050      0.00000
    448       8.6119      0.00000
    449       8.6509      0.00000
    450       8.6781      0.00000
    451       8.7105      0.00000
    452       8.7361      0.00000
    453       8.7753      0.00000
    454       8.7978      0.00000
    455       8.8194      0.00000
    456       8.8294      0.00000
    457       8.8632      0.00000
    458       8.8801      0.00000
    459       8.9015      0.00000
    460       8.9181      0.00000
    461       8.9409      0.00000
    462       8.9799      0.00000
    463       8.9998      0.00000
    464       9.0108      0.00000
    465       9.0228      0.00000
    466       9.0399      0.00000
    467       9.0724      0.00000
    468       9.0922      0.00000
    469       9.1014      0.00000
    470       9.1227      0.00000
    471       9.1497      0.00000
    472       9.1568      0.00000
    473       9.1832      0.00000
    474       9.2003      0.00000
    475       9.2075      0.00000
    476       9.2186      0.00000
    477       9.2273      0.00000
    478       9.2563      0.00000
    479       9.2603      0.00000
    480       9.2722      0.00000
    481       9.3001      0.00000
    482       9.3115      0.00000
    483       9.3225      0.00000
    484       9.3351      0.00000
    485       9.3644      0.00000
    486       9.3774      0.00000
    487       9.3937      0.00000
    488       9.4042      0.00000
    489       9.4110      0.00000
    490       9.4128      0.00000
    491       9.4310      0.00000
    492       9.4388      0.00000
    493       9.4647      0.00000
    494       9.4678      0.00000
    495       9.5025      0.00000
    496       9.5161      0.00000
    497       9.5263      0.00000
    498       9.5389      0.00000
    499       9.5553      0.00000
    500       9.5674      0.00000
    501       9.5753      0.00000
    502       9.5998      0.00000
    503       9.6051      0.00000
    504       9.6153      0.00000
    505       9.6210      0.00000
    506       9.6402      0.00000
    507       9.6521      0.00000
    508       9.6610      0.00000
    509       9.6730      0.00000
    510       9.6901      0.00000
    511       9.6976      0.00000
    512       9.7070      0.00000
    513       9.7106      0.00000
    514       9.7313      0.00000
    515       9.7693      0.00000
    516       9.7866      0.00000
    517       9.8053      0.00000
    518       9.8145      0.00000
    519       9.8313      0.00000
    520       9.8487      0.00000
    521       9.8512      0.00000
    522       9.8835      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4032      2.00000
      2     -36.2622      2.00000
      3     -36.2392      2.00000
      4     -36.1939      2.00000
      5     -36.1683      2.00000
      6     -36.1242      2.00000
      7     -36.1128      2.00000
      8     -35.9661      2.00000
      9     -35.9019      2.00000
     10     -35.8972      2.00000
     11     -35.8542      2.00000
     12     -35.8106      2.00000
     13     -35.7839      2.00000
     14     -35.7579      2.00000
     15     -35.7565      2.00000
     16     -35.7344      2.00000
     17     -35.7142      2.00000
     18     -35.7141      2.00000
     19     -35.6940      2.00000
     20     -35.6916      2.00000
     21     -35.6527      2.00000
     22     -35.5421      2.00000
     23     -35.5345      2.00000
     24     -35.5294      2.00000
     25     -35.5288      2.00000
     26     -35.4981      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4317      2.00000
     30     -35.4306      2.00000
     31     -18.9305      2.00000
     32     -18.6681      2.00000
     33     -18.5806      2.00000
     34     -18.4120      2.00000
     35     -18.3742      2.00000
     36     -18.3350      2.00000
     37     -18.3208      2.00000
     38     -18.2621      2.00000
     39     -18.2324      2.00000
     40     -18.2026      2.00000
     41     -18.1217      2.00000
     42     -18.1011      2.00000
     43     -18.0451      2.00000
     44     -18.0289      2.00000
     45     -18.0136      2.00000
     46     -17.9931      2.00000
     47     -17.9821      2.00000
     48     -17.9179      2.00000
     49     -17.8499      2.00000
     50     -17.6439      2.00000
     51     -17.6259      2.00000
     52     -17.5777      2.00000
     53     -17.5213      2.00000
     54     -17.4794      2.00000
     55     -17.4542      2.00000
     56     -17.4416      2.00000
     57     -17.4226      2.00000
     58     -17.3947      2.00000
     59     -17.3642      2.00000
     60     -17.3431      2.00000
     61     -17.3224      2.00000
     62     -17.3032      2.00000
     63     -17.2671      2.00000
     64     -17.2363      2.00000
     65     -17.2320      2.00000
     66     -17.2273      2.00000
     67     -17.2149      2.00000
     68     -17.1984      2.00000
     69     -17.1902      2.00000
     70     -17.1735      2.00000
     71     -17.1692      2.00000
     72     -17.1345      2.00000
     73     -17.1201      2.00000
     74     -17.1022      2.00000
     75     -17.0845      2.00000
     76     -17.0667      2.00000
     77     -17.0615      2.00000
     78     -17.0437      2.00000
     79     -17.0371      2.00000
     80     -17.0332      2.00000
     81     -17.0178      2.00000
     82     -17.0132      2.00000
     83     -17.0026      2.00000
     84     -16.9919      2.00000
     85     -16.9816      2.00000
     86     -16.9721      2.00000
     87     -16.9666      2.00000
     88     -16.9644      2.00000
     89     -16.9508      2.00000
     90     -16.9376      2.00000
     91     -16.9234      2.00000
     92     -16.9210      2.00000
     93     -16.8894      2.00000
     94     -16.8881      2.00000
     95     -16.8752      2.00000
     96     -16.8682      2.00000
     97     -16.8558      2.00000
     98     -16.8465      2.00000
     99     -16.8427      2.00000
    100     -16.8271      2.00000
    101     -16.8214      2.00000
    102     -16.8139      2.00000
    103     -16.7946      2.00000
    104     -16.7923      2.00000
    105     -16.7869      2.00000
    106     -16.7791      2.00000
    107     -16.7679      2.00000
    108     -16.7590      2.00000
    109     -16.7531      2.00000
    110     -16.7413      2.00000
    111     -16.7379      2.00000
    112     -16.7255      2.00000
    113     -16.7099      2.00000
    114     -16.6985      2.00000
    115     -16.6952      2.00000
    116     -16.6903      2.00000
    117     -16.6793      2.00000
    118     -16.6618      2.00000
    119     -16.6500      2.00000
    120     -16.6362      2.00000
    121     -16.6251      2.00000
    122     -16.6167      2.00000
    123     -16.5971      2.00000
    124     -16.5920      2.00000
    125     -16.5786      2.00000
    126     -16.5701      2.00000
    127     -16.5672      2.00000
    128     -16.5535      2.00000
    129     -16.5474      2.00000
    130     -16.5407      2.00000
    131     -16.5290      2.00000
    132     -16.4904      2.00000
    133     -16.4681      2.00000
    134     -16.4386      2.00000
    135     -16.4309      2.00000
    136     -16.4015      2.00000
    137     -16.3958      2.00000
    138     -16.3665      2.00000
    139     -16.3370      2.00000
    140     -15.7932      2.00000
    141     -15.7280      2.00000
    142     -15.7267      2.00000
    143     -15.6647      2.00000
    144     -15.5813      2.00000
    145     -15.5280      2.00000
    146     -15.5206      2.00000
    147     -15.5003      2.00000
    148     -15.4263      2.00000
    149     -15.4088      2.00000
    150     -15.3940      2.00000
    151     -15.3869      2.00000
    152     -15.3746      2.00000
    153     -15.3477      2.00000
    154     -15.3291      2.00000
    155     -15.3173      2.00000
    156     -15.2890      2.00000
    157     -15.2691      2.00000
    158     -15.2418      2.00000
    159     -15.2233      2.00000
    160     -15.2207      2.00000
    161     -15.1961      2.00000
    162     -15.1950      2.00000
    163     -15.1818      2.00000
    164     -15.1790      2.00000
    165     -15.1737      2.00000
    166     -15.1665      2.00000
    167     -15.1575      2.00000
    168     -15.1368      2.00000
    169     -15.1112      2.00000
    170     -15.0978      2.00000
    171     -15.0798      2.00000
    172     -15.0674      2.00000
    173     -15.0493      2.00000
    174     -15.0414      2.00000
    175     -15.0260      2.00000
    176     -15.0047      2.00000
    177     -14.9981      2.00000
    178     -14.9892      2.00000
    179     -14.9740      2.00000
    180     -14.9568      2.00000
    181     -14.9344      2.00000
    182     -14.9233      2.00000
    183     -14.9092      2.00000
    184     -14.8955      2.00000
    185     -14.8896      2.00000
    186     -14.8665      2.00000
    187     -14.8544      2.00000
    188     -14.8409      2.00000
    189     -14.8289      2.00000
    190     -14.8103      2.00000
    191     -14.7894      2.00000
    192     -14.7659      2.00000
    193     -14.7585      2.00000
    194     -14.7302      2.00000
    195     -14.7177      2.00000
    196     -14.5512      2.00000
    197     -14.5297      2.00000
    198     -14.4556      2.00000
    199      -6.5148      2.00000
    200      -5.4322      2.00000
    201      -5.3204      2.00000
    202      -5.2948      2.00000
    203      -5.0925      2.00000
    204      -5.0720      2.00000
    205      -4.9945      2.00000
    206      -4.9603      2.00000
    207      -4.9557      2.00000
    208      -4.9329      2.00000
    209      -4.8814      2.00000
    210      -4.8003      2.00000
    211      -4.7902      2.00000
    212      -4.7485      2.00000
    213      -4.7002      2.00000
    214      -4.6742      2.00000
    215      -4.6660      2.00000
    216      -4.6041      2.00000
    217      -4.5353      2.00000
    218      -3.6983      2.00000
    219      -3.5049      2.00000
    220      -3.3952      2.00000
    221      -3.2735      2.00000
    222      -3.2450      2.00000
    223      -3.1737      2.00000
    224      -3.1402      2.00000
    225      -3.0900      2.00000
    226      -3.0756      2.00000
    227      -3.0426      2.00000
    228      -3.0103      2.00000
    229      -2.9837      2.00000
    230      -2.9811      2.00000
    231      -2.9650      2.00000
    232      -2.9572      2.00000
    233      -2.9143      2.00000
    234      -2.8955      2.00000
    235      -2.8681      2.00000
    236      -2.8258      2.00000
    237      -2.8014      2.00000
    238      -2.7921      2.00000
    239      -2.7652      2.00000
    240      -2.7342      2.00000
    241      -2.7281      2.00000
    242      -2.7241      2.00000
    243      -2.7175      2.00000
    244      -2.7020      2.00000
    245      -2.6953      2.00000
    246      -2.6843      2.00000
    247      -2.6536      2.00000
    248      -2.6438      2.00000
    249      -2.6193      2.00000
    250      -2.5914      2.00000
    251      -2.5899      2.00000
    252      -2.5623      2.00000
    253      -2.5553      2.00000
    254      -2.5397      2.00000
    255      -2.5132      2.00000
    256      -2.4960      2.00000
    257      -2.4750      2.00000
    258      -2.4437      2.00000
    259      -2.4292      2.00000
    260      -2.3902      2.00000
    261      -2.3859      2.00000
    262      -2.3743      2.00000
    263      -2.3397      2.00000
    264      -2.3313      2.00000
    265      -2.3008      2.00000
    266      -2.2788      2.00000
    267      -2.2427      2.00000
    268      -2.2157      2.00000
    269      -2.2049      2.00000
    270      -2.1794      2.00000
    271      -2.1755      2.00000
    272      -2.1419      2.00000
    273      -2.1218      2.00000
    274      -2.0853      2.00000
    275      -2.0273      2.00000
    276      -1.9438      2.00000
    277      -1.6319      2.00000
    278      -1.5228      2.00000
    279      -1.2125      2.00000
    280      -1.1559      2.00000
    281      -1.0983      2.00000
    282      -1.0792      2.00000
    283      -0.9973      2.00000
    284      -0.9772      2.00000
    285      -0.9456      2.00000
    286      -0.8870      2.00000
    287      -0.8539      2.00000
    288      -0.8372      2.00000
    289      -0.7980      2.00000
    290      -0.7864      2.00000
    291      -0.7597      2.00000
    292      -0.7372      2.00000
    293      -0.7295      2.00000
    294      -0.7254      2.00000
    295      -0.6877      2.00000
    296      -0.6708      2.00000
    297      -0.6565      2.00000
    298      -0.6479      2.00000
    299      -0.6308      2.00000
    300      -0.6189      2.00000
    301      -0.5934      2.00000
    302      -0.5633      2.00000
    303      -0.5481      2.00000
    304      -0.5408      2.00000
    305      -0.5343      2.00000
    306      -0.4936      2.00000
    307      -0.4777      2.00000
    308      -0.4558      2.00000
    309      -0.4495      2.00000
    310      -0.4225      2.00000
    311      -0.3909      2.00000
    312      -0.3896      2.00000
    313      -0.3797      2.00000
    314      -0.3613      2.00000
    315      -0.3390      2.00000
    316      -0.3221      2.00000
    317      -0.3080      2.00000
    318      -0.2979      2.00000
    319      -0.2855      2.00000
    320      -0.2732      2.00000
    321      -0.2656      2.00000
    322      -0.2450      2.00000
    323      -0.2331      2.00000
    324      -0.2262      2.00000
    325      -0.2085      2.00000
    326      -0.2060      2.00000
    327      -0.1759      2.00000
    328      -0.1568      2.00000
    329      -0.1506      2.00000
    330      -0.1389      2.00000
    331      -0.1155      2.00000
    332      -0.1066      2.00000
    333      -0.0798      2.00000
    334      -0.0682      2.00000
    335      -0.0369      2.00000
    336      -0.0120      2.00000
    337      -0.0040      2.00000
    338       0.0137      2.00000
    339       0.0279      2.00000
    340       0.0472      2.00000
    341       0.0663      2.00000
    342       0.0735      2.00000
    343       0.0764      2.00000
    344       0.1378      2.00000
    345       0.1571      2.00000
    346       0.1626      2.00000
    347       0.1992      2.00000
    348       0.2122      2.00000
    349       0.2287      2.00000
    350       0.2474      2.00000
    351       0.2546      2.00000
    352       0.2786      2.00000
    353       0.3094      2.00000
    354       0.3347      2.00000
    355       0.3399      2.00000
    356       0.3865      2.00000
    357       0.4061      2.00000
    358       0.4304      2.00000
    359       0.4499      2.00000
    360       0.4816      2.00000
    361       0.4898      2.00000
    362       0.5174      2.00000
    363       0.5503      2.00000
    364       0.5612      2.00000
    365       0.6481      2.00000
    366       0.6819      2.00000
    367       0.6959      2.00000
    368       0.7128      2.00000
    369       0.7247      2.00000
    370       0.7737      2.00000
    371       0.8558      2.00000
    372       0.8789      2.00000
    373       0.9164      2.00000
    374       0.9417      2.00000
    375       0.9717      2.00000
    376       1.0018      2.00000
    377       1.0344      2.00000
    378       1.0530      2.00000
    379       1.0692      2.00000
    380       1.0971      2.00000
    381       1.1108      2.00000
    382       1.1292      2.00000
    383       1.1494      2.00000
    384       1.1603      2.00000
    385       1.1782      2.00000
    386       1.2103      2.00000
    387       1.2290      2.00000
    388       1.2452      2.00000
    389       1.2494      2.00000
    390       1.2569      2.00000
    391       1.2704      2.00000
    392       1.2892      2.00000
    393       1.3040      2.00000
    394       1.3325      2.00000
    395       1.3356      2.00000
    396       1.3461      2.00000
    397       1.3734      2.00000
    398       1.3820      2.00000
    399       1.3989      2.00000
    400       1.4117      2.00000
    401       1.4181      2.00000
    402       1.4353      2.00000
    403       1.4424      2.00000
    404       1.4554      2.00000
    405       1.4682      2.00000
    406       1.4833      2.00000
    407       1.4936      2.00000
    408       1.5035      2.00000
    409       1.5192      2.00000
    410       1.5305      2.00000
    411       1.5555      2.00000
    412       1.5798      2.00000
    413       1.5892      2.00000
    414       1.6139      2.00000
    415       1.6171      2.00000
    416       1.6241      2.00000
    417       1.6410      2.00000
    418       1.6677      2.00000
    419       1.6875      2.00000
    420       1.7070      2.00000
    421       1.7223      2.00000
    422       1.7454      2.00000
    423       1.7591      2.00000
    424       1.7866      2.00000
    425       1.8038      2.00000
    426       1.8173      2.00000
    427       1.8333      2.00000
    428       1.8782      2.00000
    429       1.9312      2.00000
    430       1.9662      2.00000
    431       1.9921      2.00000
    432       2.0440      2.00000
    433       7.2855      0.00000
    434       7.8724      0.00000
    435       8.0175      0.00000
    436       8.0791      0.00000
    437       8.1120      0.00000
    438       8.1243      0.00000
    439       8.2782      0.00000
    440       8.3684      0.00000
    441       8.3739      0.00000
    442       8.4434      0.00000
    443       8.4650      0.00000
    444       8.5070      0.00000
    445       8.5246      0.00000
    446       8.5733      0.00000
    447       8.6229      0.00000
    448       8.6435      0.00000
    449       8.6684      0.00000
    450       8.6987      0.00000
    451       8.7461      0.00000
    452       8.7478      0.00000
    453       8.7573      0.00000
    454       8.7918      0.00000
    455       8.8203      0.00000
    456       8.8416      0.00000
    457       8.8819      0.00000
    458       8.8916      0.00000
    459       8.9092      0.00000
    460       8.9267      0.00000
    461       8.9400      0.00000
    462       8.9499      0.00000
    463       8.9752      0.00000
    464       9.0120      0.00000
    465       9.0318      0.00000
    466       9.0368      0.00000
    467       9.0629      0.00000
    468       9.0848      0.00000
    469       9.0982      0.00000
    470       9.1126      0.00000
    471       9.1362      0.00000
    472       9.1477      0.00000
    473       9.1616      0.00000
    474       9.1764      0.00000
    475       9.1949      0.00000
    476       9.2130      0.00000
    477       9.2263      0.00000
    478       9.2387      0.00000
    479       9.2670      0.00000
    480       9.2795      0.00000
    481       9.2983      0.00000
    482       9.3171      0.00000
    483       9.3237      0.00000
    484       9.3380      0.00000
    485       9.3558      0.00000
    486       9.3667      0.00000
    487       9.3744      0.00000
    488       9.3791      0.00000
    489       9.4022      0.00000
    490       9.4229      0.00000
    491       9.4394      0.00000
    492       9.4466      0.00000
    493       9.4580      0.00000
    494       9.4902      0.00000
    495       9.5100      0.00000
    496       9.5163      0.00000
    497       9.5314      0.00000
    498       9.5468      0.00000
    499       9.5532      0.00000
    500       9.5597      0.00000
    501       9.5777      0.00000
    502       9.5939      0.00000
    503       9.6008      0.00000
    504       9.6060      0.00000
    505       9.6252      0.00000
    506       9.6366      0.00000
    507       9.6488      0.00000
    508       9.6519      0.00000
    509       9.6777      0.00000
    510       9.6892      0.00000
    511       9.6975      0.00000
    512       9.7185      0.00000
    513       9.7188      0.00000
    514       9.7462      0.00000
    515       9.7518      0.00000
    516       9.7599      0.00000
    517       9.8102      0.00000
    518       9.8269      0.00000
    519       9.8411      0.00000
    520       9.8527      0.00000
    521       9.8633      0.00000
    522       9.8794      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4032      2.00000
      2     -36.2622      2.00000
      3     -36.2392      2.00000
      4     -36.1939      2.00000
      5     -36.1683      2.00000
      6     -36.1242      2.00000
      7     -36.1128      2.00000
      8     -35.9661      2.00000
      9     -35.9019      2.00000
     10     -35.8972      2.00000
     11     -35.8542      2.00000
     12     -35.8106      2.00000
     13     -35.7839      2.00000
     14     -35.7579      2.00000
     15     -35.7565      2.00000
     16     -35.7344      2.00000
     17     -35.7142      2.00000
     18     -35.7141      2.00000
     19     -35.6940      2.00000
     20     -35.6916      2.00000
     21     -35.6527      2.00000
     22     -35.5421      2.00000
     23     -35.5345      2.00000
     24     -35.5294      2.00000
     25     -35.5288      2.00000
     26     -35.4981      2.00000
     27     -35.4961      2.00000
     28     -35.4343      2.00000
     29     -35.4317      2.00000
     30     -35.4306      2.00000
     31     -18.9196      2.00000
     32     -18.6635      2.00000
     33     -18.5960      2.00000
     34     -18.4168      2.00000
     35     -18.3815      2.00000
     36     -18.3452      2.00000
     37     -18.2909      2.00000
     38     -18.2815      2.00000
     39     -18.2273      2.00000
     40     -18.2106      2.00000
     41     -18.1217      2.00000
     42     -18.0989      2.00000
     43     -18.0376      2.00000
     44     -18.0352      2.00000
     45     -18.0182      2.00000
     46     -18.0009      2.00000
     47     -17.9801      2.00000
     48     -17.9110      2.00000
     49     -17.8504      2.00000
     50     -17.6721      2.00000
     51     -17.5801      2.00000
     52     -17.5446      2.00000
     53     -17.5219      2.00000
     54     -17.5064      2.00000
     55     -17.4706      2.00000
     56     -17.4286      2.00000
     57     -17.4019      2.00000
     58     -17.3844      2.00000
     59     -17.3551      2.00000
     60     -17.3416      2.00000
     61     -17.3341      2.00000
     62     -17.3107      2.00000
     63     -17.2908      2.00000
     64     -17.2437      2.00000
     65     -17.2231      2.00000
     66     -17.2160      2.00000
     67     -17.2109      2.00000
     68     -17.1933      2.00000
     69     -17.1808      2.00000
     70     -17.1798      2.00000
     71     -17.1670      2.00000
     72     -17.1443      2.00000
     73     -17.1317      2.00000
     74     -17.1115      2.00000
     75     -17.0944      2.00000
     76     -17.0800      2.00000
     77     -17.0642      2.00000
     78     -17.0443      2.00000
     79     -17.0372      2.00000
     80     -17.0271      2.00000
     81     -17.0195      2.00000
     82     -17.0117      2.00000
     83     -16.9985      2.00000
     84     -16.9845      2.00000
     85     -16.9764      2.00000
     86     -16.9687      2.00000
     87     -16.9587      2.00000
     88     -16.9556      2.00000
     89     -16.9496      2.00000
     90     -16.9368      2.00000
     91     -16.9236      2.00000
     92     -16.9208      2.00000
     93     -16.9027      2.00000
     94     -16.8958      2.00000
     95     -16.8860      2.00000
     96     -16.8683      2.00000
     97     -16.8617      2.00000
     98     -16.8483      2.00000
     99     -16.8378      2.00000
    100     -16.8282      2.00000
    101     -16.8198      2.00000
    102     -16.8116      2.00000
    103     -16.7940      2.00000
    104     -16.7851      2.00000
    105     -16.7832      2.00000
    106     -16.7762      2.00000
    107     -16.7674      2.00000
    108     -16.7656      2.00000
    109     -16.7446      2.00000
    110     -16.7375      2.00000
    111     -16.7297      2.00000
    112     -16.7245      2.00000
    113     -16.7097      2.00000
    114     -16.7010      2.00000
    115     -16.6989      2.00000
    116     -16.6838      2.00000
    117     -16.6744      2.00000
    118     -16.6726      2.00000
    119     -16.6521      2.00000
    120     -16.6414      2.00000
    121     -16.6226      2.00000
    122     -16.6169      2.00000
    123     -16.5993      2.00000
    124     -16.5910      2.00000
    125     -16.5846      2.00000
    126     -16.5726      2.00000
    127     -16.5659      2.00000
    128     -16.5533      2.00000
    129     -16.5444      2.00000
    130     -16.5427      2.00000
    131     -16.5315      2.00000
    132     -16.4870      2.00000
    133     -16.4678      2.00000
    134     -16.4346      2.00000
    135     -16.4316      2.00000
    136     -16.4003      2.00000
    137     -16.3985      2.00000
    138     -16.3667      2.00000
    139     -16.3367      2.00000
    140     -15.8122      2.00000
    141     -15.7278      2.00000
    142     -15.7100      2.00000
    143     -15.6544      2.00000
    144     -15.5860      2.00000
    145     -15.5277      2.00000
    146     -15.5193      2.00000
    147     -15.4848      2.00000
    148     -15.4488      2.00000
    149     -15.4099      2.00000
    150     -15.4024      2.00000
    151     -15.3840      2.00000
    152     -15.3536      2.00000
    153     -15.3387      2.00000
    154     -15.3314      2.00000
    155     -15.3207      2.00000
    156     -15.2941      2.00000
    157     -15.2761      2.00000
    158     -15.2414      2.00000
    159     -15.2208      2.00000
    160     -15.2106      2.00000
    161     -15.2095      2.00000
    162     -15.1954      2.00000
    163     -15.1913      2.00000
    164     -15.1733      2.00000
    165     -15.1712      2.00000
    166     -15.1675      2.00000
    167     -15.1611      2.00000
    168     -15.1320      2.00000
    169     -15.1070      2.00000
    170     -15.0946      2.00000
    171     -15.0824      2.00000
    172     -15.0710      2.00000
    173     -15.0469      2.00000
    174     -15.0433      2.00000
    175     -15.0279      2.00000
    176     -15.0079      2.00000
    177     -14.9967      2.00000
    178     -14.9846      2.00000
    179     -14.9786      2.00000
    180     -14.9572      2.00000
    181     -14.9353      2.00000
    182     -14.9200      2.00000
    183     -14.9129      2.00000
    184     -14.8912      2.00000
    185     -14.8876      2.00000
    186     -14.8649      2.00000
    187     -14.8570      2.00000
    188     -14.8439      2.00000
    189     -14.8239      2.00000
    190     -14.8142      2.00000
    191     -14.7923      2.00000
    192     -14.7672      2.00000
    193     -14.7570      2.00000
    194     -14.7298      2.00000
    195     -14.7193      2.00000
    196     -14.5507      2.00000
    197     -14.5292      2.00000
    198     -14.4561      2.00000
    199      -6.5122      2.00000
    200      -5.4373      2.00000
    201      -5.3605      2.00000
    202      -5.2415      2.00000
    203      -5.0866      2.00000
    204      -5.0777      2.00000
    205      -4.9892      2.00000
    206      -4.9679      2.00000
    207      -4.9633      2.00000
    208      -4.9334      2.00000
    209      -4.8786      2.00000
    210      -4.7983      2.00000
    211      -4.7904      2.00000
    212      -4.7511      2.00000
    213      -4.7081      2.00000
    214      -4.6752      2.00000
    215      -4.6600      2.00000
    216      -4.5999      2.00000
    217      -4.5359      2.00000
    218      -3.6945      2.00000
    219      -3.4643      2.00000
    220      -3.3933      2.00000
    221      -3.2706      2.00000
    222      -3.2421      2.00000
    223      -3.1489      2.00000
    224      -3.1120      2.00000
    225      -3.0944      2.00000
    226      -3.0783      2.00000
    227      -3.0648      2.00000
    228      -3.0173      2.00000
    229      -2.9983      2.00000
    230      -2.9799      2.00000
    231      -2.9586      2.00000
    232      -2.9436      2.00000
    233      -2.9199      2.00000
    234      -2.8996      2.00000
    235      -2.8640      2.00000
    236      -2.8344      2.00000
    237      -2.8152      2.00000
    238      -2.7921      2.00000
    239      -2.7675      2.00000
    240      -2.7496      2.00000
    241      -2.7419      2.00000
    242      -2.7383      2.00000
    243      -2.7214      2.00000
    244      -2.7040      2.00000
    245      -2.6942      2.00000
    246      -2.6657      2.00000
    247      -2.6628      2.00000
    248      -2.6328      2.00000
    249      -2.6194      2.00000
    250      -2.5937      2.00000
    251      -2.5769      2.00000
    252      -2.5714      2.00000
    253      -2.5558      2.00000
    254      -2.5539      2.00000
    255      -2.5104      2.00000
    256      -2.4958      2.00000
    257      -2.4747      2.00000
    258      -2.4413      2.00000
    259      -2.4111      2.00000
    260      -2.3982      2.00000
    261      -2.3957      2.00000
    262      -2.3785      2.00000
    263      -2.3431      2.00000
    264      -2.3336      2.00000
    265      -2.3037      2.00000
    266      -2.2798      2.00000
    267      -2.2576      2.00000
    268      -2.2239      2.00000
    269      -2.2046      2.00000
    270      -2.1876      2.00000
    271      -2.1795      2.00000
    272      -2.1460      2.00000
    273      -2.1201      2.00000
    274      -2.0798      2.00000
    275      -2.0197      2.00000
    276      -1.9440      2.00000
    277      -1.6337      2.00000
    278      -1.5824      2.00000
    279      -1.2223      2.00000
    280      -1.1328      2.00000
    281      -1.0717      2.00000
    282      -1.0362      2.00000
    283      -1.0019      2.00000
    284      -0.9730      2.00000
    285      -0.9545      2.00000
    286      -0.8830      2.00000
    287      -0.8685      2.00000
    288      -0.8137      2.00000
    289      -0.8103      2.00000
    290      -0.7838      2.00000
    291      -0.7666      2.00000
    292      -0.7574      2.00000
    293      -0.7204      2.00000
    294      -0.7093      2.00000
    295      -0.6990      2.00000
    296      -0.6845      2.00000
    297      -0.6731      2.00000
    298      -0.6461      2.00000
    299      -0.6298      2.00000
    300      -0.6206      2.00000
    301      -0.6105      2.00000
    302      -0.5573      2.00000
    303      -0.5466      2.00000
    304      -0.5387      2.00000
    305      -0.5233      2.00000
    306      -0.4918      2.00000
    307      -0.4664      2.00000
    308      -0.4539      2.00000
    309      -0.4374      2.00000
    310      -0.4269      2.00000
    311      -0.3834      2.00000
    312      -0.3769      2.00000
    313      -0.3724      2.00000
    314      -0.3522      2.00000
    315      -0.3437      2.00000
    316      -0.3166      2.00000
    317      -0.3090      2.00000
    318      -0.2988      2.00000
    319      -0.2884      2.00000
    320      -0.2787      2.00000
    321      -0.2666      2.00000
    322      -0.2408      2.00000
    323      -0.2310      2.00000
    324      -0.2206      2.00000
    325      -0.2105      2.00000
    326      -0.2046      2.00000
    327      -0.1808      2.00000
    328      -0.1672      2.00000
    329      -0.1408      2.00000
    330      -0.1282      2.00000
    331      -0.1233      2.00000
    332      -0.1181      2.00000
    333      -0.0885      2.00000
    334      -0.0676      2.00000
    335      -0.0512      2.00000
    336      -0.0137      2.00000
    337       0.0068      2.00000
    338       0.0132      2.00000
    339       0.0345      2.00000
    340       0.0460      2.00000
    341       0.0720      2.00000
    342       0.0857      2.00000
    343       0.0918      2.00000
    344       0.1251      2.00000
    345       0.1549      2.00000
    346       0.1728      2.00000
    347       0.1978      2.00000
    348       0.2153      2.00000
    349       0.2223      2.00000
    350       0.2459      2.00000
    351       0.2521      2.00000
    352       0.2801      2.00000
    353       0.3056      2.00000
    354       0.3360      2.00000
    355       0.3504      2.00000
    356       0.3833      2.00000
    357       0.4088      2.00000
    358       0.4226      2.00000
    359       0.4519      2.00000
    360       0.4774      2.00000
    361       0.4938      2.00000
    362       0.5255      2.00000
    363       0.5508      2.00000
    364       0.5552      2.00000
    365       0.6496      2.00000
    366       0.6708      2.00000
    367       0.6799      2.00000
    368       0.7072      2.00000
    369       0.7229      2.00000
    370       0.8385      2.00000
    371       0.8580      2.00000
    372       0.8750      2.00000
    373       0.9198      2.00000
    374       0.9445      2.00000
    375       0.9603      2.00000
    376       1.0015      2.00000
    377       1.0236      2.00000
    378       1.0450      2.00000
    379       1.0546      2.00000
    380       1.0833      2.00000
    381       1.0945      2.00000
    382       1.1062      2.00000
    383       1.1539      2.00000
    384       1.1731      2.00000
    385       1.1996      2.00000
    386       1.2155      2.00000
    387       1.2250      2.00000
    388       1.2440      2.00000
    389       1.2507      2.00000
    390       1.2602      2.00000
    391       1.2705      2.00000
    392       1.2834      2.00000
    393       1.3005      2.00000
    394       1.3298      2.00000
    395       1.3398      2.00000
    396       1.3473      2.00000
    397       1.3718      2.00000
    398       1.3924      2.00000
    399       1.3991      2.00000
    400       1.4096      2.00000
    401       1.4185      2.00000
    402       1.4295      2.00000
    403       1.4349      2.00000
    404       1.4639      2.00000
    405       1.4731      2.00000
    406       1.4801      2.00000
    407       1.5087      2.00000
    408       1.5112      2.00000
    409       1.5235      2.00000
    410       1.5378      2.00000
    411       1.5568      2.00000
    412       1.5721      2.00000
    413       1.5979      2.00000
    414       1.6080      2.00000
    415       1.6151      2.00000
    416       1.6227      2.00000
    417       1.6465      2.00000
    418       1.6600      2.00000
    419       1.6920      2.00000
    420       1.7029      2.00000
    421       1.7141      2.00000
    422       1.7355      2.00000
    423       1.7654      2.00000
    424       1.7809      2.00000
    425       1.8030      2.00000
    426       1.8165      2.00000
    427       1.8379      2.00000
    428       1.8747      2.00000
    429       1.9340      2.00000
    430       1.9670      2.00000
    431       1.9915      2.00000
    432       2.0437      2.00000
    433       7.2264      0.00000
    434       7.9343      0.00000
    435       7.9922      0.00000
    436       8.0690      0.00000
    437       8.0910      0.00000
    438       8.1375      0.00000
    439       8.2705      0.00000
    440       8.3313      0.00000
    441       8.3927      0.00000
    442       8.4692      0.00000
    443       8.4902      0.00000
    444       8.5192      0.00000
    445       8.5651      0.00000
    446       8.5949      0.00000
    447       8.6053      0.00000
    448       8.6248      0.00000
    449       8.6621      0.00000
    450       8.6879      0.00000
    451       8.7111      0.00000
    452       8.7305      0.00000
    453       8.7530      0.00000
    454       8.8053      0.00000
    455       8.8207      0.00000
    456       8.8463      0.00000
    457       8.8547      0.00000
    458       8.8818      0.00000
    459       8.8944      0.00000
    460       8.9431      0.00000
    461       8.9658      0.00000
    462       8.9773      0.00000
    463       9.0001      0.00000
    464       9.0133      0.00000
    465       9.0266      0.00000
    466       9.0474      0.00000
    467       9.0522      0.00000
    468       9.0908      0.00000
    469       9.1041      0.00000
    470       9.1280      0.00000
    471       9.1412      0.00000
    472       9.1593      0.00000
    473       9.1876      0.00000
    474       9.1932      0.00000
    475       9.2164      0.00000
    476       9.2227      0.00000
    477       9.2318      0.00000
    478       9.2415      0.00000
    479       9.2454      0.00000
    480       9.2690      0.00000
    481       9.2864      0.00000
    482       9.2998      0.00000
    483       9.3278      0.00000
    484       9.3438      0.00000
    485       9.3609      0.00000
    486       9.3629      0.00000
    487       9.3662      0.00000
    488       9.3952      0.00000
    489       9.3988      0.00000
    490       9.4126      0.00000
    491       9.4186      0.00000
    492       9.4314      0.00000
    493       9.4689      0.00000
    494       9.4729      0.00000
    495       9.5006      0.00000
    496       9.5201      0.00000
    497       9.5394      0.00000
    498       9.5428      0.00000
    499       9.5668      0.00000
    500       9.5751      0.00000
    501       9.5832      0.00000
    502       9.5901      0.00000
    503       9.6025      0.00000
    504       9.6135      0.00000
    505       9.6292      0.00000
    506       9.6460      0.00000
    507       9.6574      0.00000
    508       9.6713      0.00000
    509       9.6885      0.00000
    510       9.6995      0.00000
    511       9.7048      0.00000
    512       9.7141      0.00000
    513       9.7239      0.00000
    514       9.7465      0.00000
    515       9.7558      0.00000
    516       9.7855      0.00000
    517       9.8030      0.00000
    518       9.8082      0.00000
    519       9.8289      0.00000
    520       9.8466      0.00000
    521       9.8688      0.00000
    522       9.8715      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.146   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16947.89741-16761.52022-15832.64223    18.34278    -8.19032   -55.55786
  Hartree  5564.17941  5657.70564  6094.62752    10.01907     4.04252   -25.46906
  E(xc)   -4053.99268 -4053.30132 -4048.99821     0.15324    -0.25336    -0.12983
  Local   -1895.78975 -2158.00315 -3456.72274   -22.92642    -5.13287    74.28872
  n-local -2183.65285 -2183.13328 -2199.96545     0.76373     0.99440    -0.62127
  augment  1164.21655  1163.23582  1164.78504    -0.48310     0.43414     0.53356
  Kinetic 15140.40223 15120.57351 15066.29897    -9.74784     7.05988     6.70279
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.63101   -50.53951   -48.71360    -3.87855    -1.04561    -0.25295
  in kB     -47.55495   -49.42123   -47.63572    -3.79273    -1.02247    -0.24735
  external pressure =      -48.20 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.361E+01 0.100E+03   -.113E+03 0.602E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.231E-03 -.530E-03 -.885E-03
   0.972E+02 0.249E+01 0.999E+02   -.118E+03 0.520E+01 -.126E+03   0.203E+02 -.769E+01 0.264E+02   -.249E-03 -.379E-03 -.591E-03
   0.106E+03 0.787E+01 0.895E+02   -.124E+03 0.227E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.552E-04 -.354E-03 0.112E-02
   -.884E+02 0.442E+01 -.965E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   -.229E-03 -.267E-03 -.987E-03
   -.112E+03 0.389E+01 -.105E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.921E+01 -.275E+02   -.100E-02 0.384E-04 0.117E-02
   -.894E+02 -.147E+01 -.100E+03   0.106E+03 -.907E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   -.154E-03 -.504E-03 -.140E-02
   -.502E+02 0.788E+02 0.999E+02   0.511E+02 -.987E+02 -.126E+03   -.866E+00 0.199E+02 0.265E+02   0.648E-03 0.162E-03 -.799E-03
   -.560E+02 0.764E+02 0.100E+03   0.600E+02 -.971E+02 -.127E+03   -.402E+01 0.207E+02 0.270E+02   0.351E-03 -.659E-04 -.513E-03
   -.617E+02 0.897E+02 0.844E+02   0.619E+02 -.110E+03 -.109E+03   -.227E+00 0.202E+02 0.250E+02   0.193E-03 -.414E-04 0.118E-02
   0.401E+02 -.730E+02 -.971E+02   -.388E+02 0.926E+02 0.124E+03   -.131E+01 -.196E+02 -.264E+02   0.388E-03 -.373E-04 -.988E-03
   0.677E+02 -.871E+02 -.105E+03   -.703E+02 0.108E+03 0.132E+03   0.259E+01 -.206E+02 -.276E+02   0.512E-03 -.511E-03 0.139E-02
   0.452E+02 -.748E+02 -.101E+03   -.447E+02 0.945E+02 0.128E+03   -.523E+00 -.197E+02 -.274E+02   0.537E-03 0.200E-03 -.128E-02
   -.419E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.991E+01 0.269E+02   -.470E-03 0.425E-03 -.800E-03
   -.358E+02 -.826E+02 0.990E+02   0.526E+02 0.918E+02 -.127E+03   -.168E+02 -.914E+01 0.278E+02   -.131E-03 0.531E-03 -.576E-03
   -.434E+02 -.921E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.878E+01 0.262E+02   -.139E-03 0.338E-03 0.129E-02
   0.399E+02 0.689E+02 -.106E+03   -.569E+02 -.764E+02 0.133E+03   0.170E+02 0.758E+01 -.274E+02   -.288E-03 0.336E-03 -.982E-03
   0.546E+02 0.687E+02 -.102E+03   -.726E+02 -.764E+02 0.131E+03   0.180E+02 0.776E+01 -.282E+02   0.154E-02 0.208E-02 -.714E-03
   0.413E+02 0.765E+02 -.102E+03   -.586E+02 -.854E+02 0.130E+03   0.173E+02 0.882E+01 -.278E+02   -.392E-03 0.354E-03 -.144E-02
   -.913E+02 -.485E+01 0.101E+03   0.109E+03 -.438E+01 -.128E+03   -.172E+02 0.922E+01 0.273E+02   -.192E-03 -.147E-03 -.660E-03
   -.997E+02 -.328E+00 0.986E+02   0.116E+03 -.925E+01 -.127E+03   -.164E+02 0.958E+01 0.287E+02   0.758E-04 -.360E-03 0.254E-02
   -.917E+02 -.615E+00 0.103E+03   0.109E+03 -.903E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   -.303E-03 -.258E-03 -.140E-02
   0.855E+02 0.486E+00 -.102E+03   -.102E+03 0.101E+02 0.130E+03   0.161E+02 -.105E+02 -.274E+02   -.309E-03 -.240E-03 -.341E-03
   0.872E+02 0.173E+00 -.897E+02   -.102E+03 0.107E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.764E-03 -.608E-03 0.235E-02
   0.849E+02 0.561E+01 -.101E+03   -.101E+03 0.431E+01 0.130E+03   0.164E+02 -.993E+01 -.281E+02   -.474E-03 -.229E-03 -.626E-03
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.919E-01 -.200E+02 0.272E+02   0.226E-03 -.135E-04 -.711E-03
   0.586E+02 -.799E+02 0.100E+03   -.585E+02 0.995E+02 -.128E+03   -.121E+00 -.196E+02 0.283E+02   0.348E-03 0.418E-03 0.251E-02
   0.496E+02 -.788E+02 0.103E+03   -.495E+02 0.984E+02 -.130E+03   -.818E-01 -.196E+02 0.266E+02   0.388E-03 -.106E-03 -.139E-02
   -.446E+02 0.752E+02 -.102E+03   0.432E+02 -.945E+02 0.129E+03   0.136E+01 0.194E+02 -.272E+02   0.308E-03 -.178E-03 -.352E-03
   -.474E+02 0.805E+02 -.840E+02   0.440E+02 -.999E+02 0.110E+03   0.332E+01 0.194E+02 -.256E+02   0.972E-03 -.104E-03 0.198E-02
   -.497E+02 0.761E+02 -.100E+03   0.491E+02 -.960E+02 0.128E+03   0.592E+00 0.199E+02 -.282E+02   0.421E-03 -.396E-03 -.658E-03
   0.424E+02 0.838E+02 0.101E+03   -.593E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   0.119E-04 0.338E-03 -.614E-03
   0.516E+02 0.621E+02 0.106E+03   -.672E+02 -.724E+02 -.131E+03   0.156E+02 0.103E+02 0.258E+02   -.674E-03 -.670E-03 0.318E-02
   0.459E+02 0.806E+02 0.992E+02   -.632E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.619E-04 0.407E-03 -.127E-02
   -.445E+02 -.763E+02 -.101E+03   0.621E+02 0.855E+02 0.127E+03   -.176E+02 -.922E+01 -.269E+02   0.509E-04 0.413E-03 -.296E-03
   -.498E+02 -.764E+02 -.103E+03   0.679E+02 0.856E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   -.344E-03 0.786E-03 0.188E-02
   -.410E+02 -.831E+02 -.982E+02   0.585E+02 0.939E+02 0.126E+03   -.176E+02 -.108E+02 -.277E+02   0.112E-03 0.619E-03 -.669E-03
   -.651E+02 -.237E+02 -.201E+01   0.908E+02 0.428E+02 0.238E+01   -.258E+02 -.191E+02 -.363E+00   -.410E-03 -.348E-03 -.893E-03
   -.746E+02 -.257E+02 -.917E+01   0.100E+03 0.449E+02 0.106E+02   -.259E+02 -.192E+02 -.146E+01   -.243E-03 -.277E-03 0.980E-03
   -.654E+02 -.248E+02 0.219E+00   0.914E+02 0.438E+02 0.161E+00   -.260E+02 -.189E+02 -.373E+00   -.123E-02 -.669E-03 0.122E-03
   0.619E+02 0.247E+02 0.289E+01   -.877E+02 -.435E+02 -.334E+01   0.259E+02 0.188E+02 0.453E+00   -.213E-03 -.117E-03 -.113E-02
   0.763E+02 0.207E+02 0.140E+01   -.100E+03 -.421E+02 -.181E+01   0.239E+02 0.213E+02 0.405E+00   0.478E-04 -.354E-04 0.286E-02
   0.643E+02 0.228E+02 0.227E+01   -.900E+02 -.419E+02 -.224E+01   0.257E+02 0.191E+02 -.349E-01   -.499E-03 -.399E-03 -.184E-02
   0.523E+02 -.410E+02 -.208E+01   -.818E+02 0.537E+02 0.224E+01   0.295E+02 -.127E+02 -.158E+00   0.309E-03 -.181E-03 -.886E-03
   0.530E+02 -.348E+02 -.602E+01   -.824E+02 0.485E+02 0.577E+01   0.293E+02 -.138E+02 0.245E+00   0.383E-03 -.583E-04 0.909E-03
   0.508E+02 -.486E+02 0.366E+01   -.801E+02 0.616E+02 -.318E+01   0.293E+02 -.130E+02 -.476E+00   0.127E-02 -.592E-03 0.464E-04
   -.521E+02 0.472E+02 0.246E+01   0.813E+02 -.599E+02 -.296E+01   -.292E+02 0.128E+02 0.493E+00   0.312E-03 -.181E-03 -.121E-02
   -.610E+02 0.148E+02 0.417E+01   0.918E+02 -.255E+02 -.455E+01   -.308E+02 0.107E+02 0.381E+00   -.624E-03 0.257E-03 0.272E-02
   -.522E+02 0.426E+02 0.227E+01   0.817E+02 -.554E+02 -.234E+01   -.295E+02 0.128E+02 0.737E-01   0.454E-03 -.320E-03 -.184E-02
   0.112E+02 0.663E+02 0.343E+01   -.748E+01 -.982E+02 -.374E+01   -.376E+01 0.318E+02 0.310E+00   -.407E-04 0.457E-03 -.853E-03
   0.711E+01 0.693E+02 0.392E+01   -.234E+01 -.101E+03 -.447E+01   -.477E+01 0.317E+02 0.538E+00   -.284E-03 0.439E-03 0.865E-03
   0.964E+01 0.706E+02 0.795E+01   -.590E+01 -.103E+03 -.830E+01   -.375E+01 0.319E+02 0.346E+00   -.702E-04 0.114E-02 -.864E-05
   -.875E+01 -.704E+02 -.829E+01   0.528E+01 0.102E+03 0.914E+01   0.347E+01 -.321E+02 -.857E+00   0.741E-04 0.302E-03 -.116E-02
   0.112E+02 -.588E+02 -.382E+01   -.183E+02 0.902E+02 0.400E+01   0.709E+01 -.314E+02 -.184E+00   0.967E-05 0.380E-03 0.286E-02
   -.108E+02 -.660E+02 -.275E+01   0.702E+01 0.978E+02 0.332E+01   0.376E+01 -.318E+02 -.565E+00   -.676E-04 0.758E-03 -.186E-02
   -.859E+02 0.131E+02 0.464E+01   0.114E+03 0.166E+01 -.561E+01   -.285E+02 -.148E+02 0.970E+00   0.268E-03 -.310E-03 -.500E-03
   -.826E+02 0.476E+01 0.215E+02   0.110E+03 0.109E+02 -.251E+02   -.279E+02 -.157E+02 0.363E+01   0.160E-03 -.572E-03 0.493E-03
   -.873E+02 0.165E+02 0.340E+01   0.116E+03 -.150E+01 -.391E+01   -.285E+02 -.150E+02 0.507E+00   0.548E-03 -.689E-04 -.102E-03
   0.855E+02 -.135E+02 -.328E+01   -.114E+03 -.122E+01 0.308E+01   0.286E+02 0.148E+02 0.200E+00   0.193E-03 -.165E-03 -.104E-02
   0.642E+02 0.102E+02 -.174E+02   -.904E+02 -.268E+02 0.192E+02   0.262E+02 0.166E+02 -.185E+01   0.772E-04 -.379E-03 0.272E-02
   0.851E+02 -.122E+02 0.275E+01   -.114E+03 -.260E+01 -.297E+01   0.284E+02 0.148E+02 0.228E+00   0.472E-03 -.247E-03 -.160E-02
   0.321E+02 -.807E+02 0.501E+01   -.592E+02 0.980E+02 -.604E+01   0.270E+02 -.172E+02 0.103E+01   0.470E-04 0.395E-03 -.500E-03
   0.328E+02 -.755E+02 0.702E+01   -.600E+02 0.925E+02 -.984E+01   0.272E+02 -.170E+02 0.284E+01   0.465E-03 0.334E-03 0.540E-03
   0.322E+02 -.867E+02 0.483E+01   -.594E+02 0.104E+03 -.546E+01   0.273E+02 -.175E+02 0.633E+00   -.314E-03 0.452E-03 -.138E-03
   -.337E+02 0.833E+02 -.210E+01   0.608E+02 -.101E+03 0.168E+01   -.272E+02 0.176E+02 0.424E+00   0.769E-04 0.210E-03 -.107E-02
   -.547E+02 0.531E+02 -.235E+01   0.827E+02 -.667E+02 0.326E+01   -.280E+02 0.136E+02 -.919E+00   0.469E-03 0.184E-03 0.265E-02
   -.319E+02 0.800E+02 0.547E+00   0.590E+02 -.973E+02 -.515E+00   -.271E+02 0.172E+02 -.285E-01   0.157E-03 0.379E-03 -.161E-02
   0.552E+02 0.674E+02 -.240E+01   -.566E+02 -.994E+02 0.231E+01   0.141E+01 0.320E+02 0.927E-01   -.408E-03 -.105E-03 -.567E-03
   0.674E+02 0.701E+02 -.946E+01   -.702E+02 -.102E+03 0.994E+01   0.282E+01 0.322E+02 -.490E+00   -.455E-03 0.268E-03 0.605E-03
   0.559E+02 0.639E+02 -.443E+01   -.573E+02 -.959E+02 0.567E+01   0.144E+01 0.321E+02 -.123E+01   -.232E-03 -.152E-04 -.143E-03
   -.519E+02 -.669E+02 0.100E+02   0.533E+02 0.989E+02 -.121E+02   -.139E+01 -.319E+02 0.210E+01   -.257E-03 -.329E-04 -.112E-02
   -.432E+02 -.663E+02 0.177E+02   0.433E+02 0.979E+02 -.212E+02   -.906E-01 -.316E+02 0.354E+01   -.593E-03 -.833E-03 0.270E-02
   -.546E+02 -.686E+02 0.816E+01   0.560E+02 0.101E+03 -.915E+01   -.140E+01 -.321E+02 0.995E+00   -.499E-03 -.332E-03 -.161E-02
   -.113E+00 0.226E+00 0.306E+02   0.288E+00 0.197E+00 -.635E+02   -.176E+00 -.425E+00 0.329E+02   -.163E-04 0.656E-05 0.559E-04
   -.956E+01 -.199E+02 0.180E+02   0.154E+02 0.330E+02 -.478E+02   -.586E+01 -.131E+02 0.298E+02   -.259E-03 -.465E-03 0.329E-02
   0.227E+01 0.351E+01 0.498E+02   -.223E+01 -.313E+01 -.826E+02   -.363E-01 -.384E+00 0.328E+02   -.959E-04 -.130E-03 0.645E-03
   -.350E+00 -.910E+00 0.287E+02   0.962E+00 0.223E+01 -.615E+02   -.617E+00 -.132E+01 0.327E+02   -.262E-04 -.132E-04 -.107E-02
   0.387E+02 0.858E+02 -.395E+01   -.510E+02 -.121E+03 -.116E+02   0.124E+02 0.349E+02 0.155E+02   0.619E-04 -.861E-04 -.842E-02
   0.255E+00 0.242E+00 0.341E+02   -.252E+00 0.615E-01 -.670E+02   -.353E-02 -.304E+00 0.329E+02   0.497E-05 0.988E-04 -.101E-02
   0.106E+03 0.454E+02 0.310E+01   -.104E+03 -.462E+02 -.303E+01   -.190E+01 0.823E+00 -.738E-01   -.667E-03 0.390E-03 -.191E-02
   0.984E+02 0.322E+02 -.150E+02   -.965E+02 -.330E+02 0.142E+02   -.194E+01 0.834E+00 0.755E+00   -.728E-03 0.244E-03 0.213E-02
   0.113E+03 0.483E+02 0.190E+02   -.111E+03 -.491E+02 -.182E+02   -.183E+01 0.804E+00 -.827E+00   -.692E-03 0.480E-03 0.316E-03
   -.107E+03 -.478E+02 -.295E+01   0.105E+03 0.485E+02 0.251E+01   0.198E+01 -.768E+00 0.438E+00   -.412E-03 0.280E-03 -.202E-02
   -.111E+03 -.669E+02 -.758E+01   0.108E+03 0.659E+02 0.766E+01   0.273E+01 0.994E+00 -.102E+00   -.479E-03 0.112E-02 0.485E-02
   -.108E+03 -.466E+02 0.159E+02   0.106E+03 0.474E+02 -.154E+02   0.201E+01 -.783E+00 -.544E+00   -.733E-03 0.699E-03 -.311E-02
   -.965E+02 0.696E+02 0.432E+01   0.962E+02 -.675E+02 -.427E+01   0.343E+00 -.209E+01 -.468E-01   -.427E-05 -.683E-03 -.176E-02
   -.913E+02 0.619E+02 -.162E+02   0.912E+02 -.602E+02 0.151E+02   0.195E+00 -.175E+01 0.116E+01   0.376E-04 -.800E-03 0.184E-02
   -.985E+02 0.793E+02 0.269E+02   0.984E+02 -.773E+02 -.261E+02   0.110E+00 -.206E+01 -.807E+00   -.322E-04 -.786E-03 0.153E-03
   0.899E+02 -.722E+02 -.374E+00   -.896E+02 0.700E+02 0.175E+00   -.263E+00 0.212E+01 0.201E+00   0.522E-04 -.552E-03 -.205E-02
   0.111E+03 -.381E+02 -.527E+01   -.108E+03 0.362E+02 0.544E+01   -.251E+01 0.185E+01 -.183E+00   -.581E-03 -.980E-03 0.463E-02
   0.954E+02 -.699E+02 0.115E+02   -.951E+02 0.677E+02 -.110E+02   -.325E+00 0.212E+01 -.506E+00   -.271E-03 -.712E-03 -.314E-02
   -.109E+02 -.118E+03 0.533E+01   0.929E+01 0.117E+03 -.522E+01   0.162E+01 0.135E+01 -.109E+00   0.620E-03 0.388E-03 -.171E-02
   -.439E+01 -.111E+03 -.153E+02   0.306E+01 0.109E+03 0.146E+02   0.129E+01 0.146E+01 0.780E+00   0.740E-03 0.388E-03 0.179E-02
   -.755E+01 -.120E+03 0.321E+02   0.591E+01 0.119E+03 -.312E+02   0.164E+01 0.121E+01 -.932E+00   0.599E-03 0.397E-03 0.276E-03
   0.143E+02 0.112E+03 -.534E+01   -.126E+02 -.110E+03 0.490E+01   -.169E+01 -.129E+01 0.436E+00   0.273E-03 0.231E-03 -.201E-02
   -.434E+02 0.110E+03 -.480E+01   0.424E+02 -.107E+03 0.474E+01   0.103E+01 -.294E+01 0.537E-01   0.128E-02 0.703E-04 0.473E-02
   0.117E+02 0.117E+03 0.114E+02   -.100E+02 -.116E+03 -.109E+02   -.163E+01 -.131E+01 -.476E+00   0.102E-02 0.239E-03 -.310E-02
   0.396E+01 0.744E+01 -.680E+02   -.372E+01 -.736E+01 0.675E+02   -.250E+00 -.867E-01 0.477E+00   -.102E-03 0.127E-03 -.954E-03
   -.137E+02 -.275E+01 -.317E+02   0.133E+02 0.261E+01 0.326E+02   0.380E+00 0.119E+00 -.927E+00   0.626E-04 -.315E-04 0.377E-02
   0.231E+01 0.435E+00 -.469E+02   -.224E+01 -.431E+00 0.473E+02   -.665E-01 -.894E-02 -.398E+00   0.614E-04 -.848E-04 -.249E-02
   0.177E+01 0.146E+02 0.371E+02   -.164E+01 -.142E+02 -.379E+02   -.128E+00 -.334E+00 0.769E+00   0.170E-03 0.338E-04 -.137E-02
   0.337E+01 -.924E+01 0.676E+02   -.368E+01 0.928E+01 -.667E+02   0.308E+00 -.313E-01 -.962E+00   0.928E-04 -.189E-04 0.415E-02
   -.102E+01 -.640E+00 0.569E+02   0.102E+01 0.640E+00 -.568E+02   0.307E-02 0.513E-03 -.127E+00   -.862E-04 -.495E-04 -.227E-02
   0.463E+01 0.449E+00 -.611E+02   -.450E+01 -.465E+00 0.609E+02   -.139E+00 0.111E-01 0.203E+00   0.905E-04 -.704E-04 -.184E-02
   0.978E+01 -.199E+02 -.630E+02   -.101E+02 0.196E+02 0.622E+02   0.276E+00 0.273E+00 0.760E+00   0.142E-03 -.692E-04 0.434E-02
   0.377E+01 -.166E+01 -.382E+02   -.371E+01 0.164E+01 0.391E+02   -.582E-01 0.748E-02 -.870E+00   -.478E-04 -.114E-03 -.316E-02
   -.557E+01 0.396E+01 0.439E+02   0.552E+01 -.392E+01 -.443E+02   0.454E-01 -.405E-01 0.455E+00   -.274E-04 -.604E-05 -.209E-02
   -.118E+02 0.245E+02 0.311E+02   0.118E+02 -.244E+02 -.320E+02   -.243E-01 -.114E+00 0.968E+00   -.741E-04 0.234E-04 0.475E-02
   -.462E+01 -.148E+01 0.702E+02   0.449E+01 0.150E+01 -.696E+02   0.128E+00 -.238E-01 -.565E+00   0.760E-04 -.987E-04 -.310E-02
   0.103E+02 0.412E+02 0.156E+01   -.114E+02 -.405E+02 -.140E+01   0.102E+01 -.744E+00 -.157E+00   -.312E-04 -.868E-03 -.766E-03
   0.103E+02 0.362E+02 0.685E+01   -.114E+02 -.356E+02 -.681E+01   0.111E+01 -.631E+00 -.426E-01   -.101E-04 -.914E-03 0.698E-03
   0.850E+01 0.453E+02 0.119E+01   -.951E+01 -.445E+02 -.767E+00   0.100E+01 -.824E+00 -.433E+00   0.197E-03 -.121E-02 -.187E-04
   -.670E+01 -.430E+02 -.160E+00   0.768E+01 0.422E+02 -.726E-02   -.982E+00 0.833E+00 0.170E+00   0.249E-04 -.657E-03 -.978E-03
   -.195E+02 -.311E+02 -.540E+01   0.213E+02 0.300E+02 0.529E+01   -.183E+01 0.105E+01 0.108E+00   0.241E-03 -.966E-03 0.256E-02
   -.986E+01 -.409E+02 0.275E+01   0.109E+02 0.401E+02 -.234E+01   -.102E+01 0.788E+00 -.401E+00   0.106E-04 -.112E-02 -.155E-02
   -.411E+02 -.129E+02 0.147E+01   0.409E+02 0.117E+02 -.134E+01   0.162E+00 0.128E+01 -.133E+00   0.844E-03 0.371E-03 -.784E-03
   -.422E+02 -.150E+02 0.270E+01   0.420E+02 0.137E+02 -.315E+01   0.221E+00 0.128E+01 0.445E+00   0.706E-03 0.260E-03 0.864E-03
   -.443E+02 -.138E+02 0.282E+00   0.440E+02 0.126E+02 0.384E+00   0.321E+00 0.114E+01 -.663E+00   0.998E-03 0.740E-03 -.717E-04
   0.404E+02 0.140E+02 0.990E+00   -.402E+02 -.128E+02 -.969E+00   -.257E+00 -.125E+01 -.151E-01   0.546E-03 0.357E-03 -.940E-03
   0.483E+02 -.952E+00 -.125E+01   -.483E+02 0.309E+01 0.134E+01   -.464E-01 -.214E+01 -.106E+00   0.725E-03 0.620E-03 0.245E-02
   0.410E+02 0.124E+02 0.229E+01   -.409E+02 -.111E+02 -.196E+01   -.173E+00 -.132E+01 -.329E+00   0.979E-03 0.509E-03 -.158E-02
   0.314E+02 -.282E+02 -.233E+00   -.303E+02 0.287E+02 0.398E+00   -.113E+01 -.521E+00 -.161E+00   -.746E-03 0.445E-03 -.813E-03
   0.321E+02 -.272E+02 -.709E+01   -.314E+02 0.275E+02 0.671E+01   -.730E+00 -.268E+00 0.380E+00   -.632E-03 0.598E-03 0.835E-03
   0.316E+02 -.350E+02 0.404E+01   -.305E+02 0.355E+02 -.338E+01   -.116E+01 -.437E+00 -.669E+00   -.117E-02 0.399E-03 -.620E-04
   -.300E+02 0.278E+02 0.876E+00   0.287E+02 -.284E+02 -.102E+01   0.125E+01 0.594E+00 0.141E+00   -.626E-03 0.304E-03 -.106E-02
   -.182E+02 0.954E+01 0.870E+01   0.178E+02 -.103E+02 -.701E+01   0.352E+00 0.770E+00 -.169E+01   -.121E-02 0.247E-03 0.266E-02
   -.319E+02 0.287E+02 0.257E+01   0.307E+02 -.291E+02 -.212E+01   0.119E+01 0.455E+00 -.446E+00   -.100E-02 0.505E-03 -.155E-02
   0.122E+01 0.216E+01 -.744E+02   -.137E+01 -.245E+01 0.822E+02   0.151E+00 0.286E+00 -.785E+01   -.666E-05 -.614E-05 -.201E-03
   -.167E+01 -.907E+01 -.753E+02   0.243E+01 0.115E+02 0.829E+02   -.768E+00 -.251E+01 -.762E+01   0.651E-04 0.219E-03 0.415E-03
   -.504E-01 0.428E+00 -.751E+02   0.524E-01 -.492E+00 0.830E+02   -.417E-02 0.601E-01 -.785E+01   -.378E-05 0.155E-04 -.366E-03
   0.345E+00 0.867E+00 -.752E+02   -.393E+00 -.961E+00 0.831E+02   0.453E-01 0.916E-01 -.785E+01   0.345E-06 0.297E-05 -.195E-03
   -.843E+01 -.179E+02 0.379E+02   0.102E+02 0.228E+02 -.418E+02   -.176E+01 -.476E+01 0.398E+01   -.965E-04 -.231E-03 0.111E-03
   0.294E+00 0.126E+01 -.735E+02   -.317E+00 -.140E+01 0.813E+02   0.207E-01 0.136E+00 -.784E+01   -.214E-05 -.329E-05 -.226E-03
   0.980E+01 0.206E+02 -.701E+02   -.111E+02 -.236E+02 0.773E+02   0.140E+01 0.307E+01 -.715E+01   0.472E-04 0.138E-03 0.632E-03
 -----------------------------------------------------------------------------------------------
   -.370E+01 -.137E+02 -.132E+03   -.178E-14 -.426E-13 -.142E-12   0.371E+01 0.137E+02 0.132E+03   -.124E-03 0.375E-03 -.776E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84360      0.70542      0.43004        -0.003307     -0.000757      0.000325
      2.71597      0.62314      7.39326         0.013466      0.008416     -0.010524
      2.84781      0.68431     14.24945        -0.004916     -0.003818      0.001949
      1.89922      7.53888      6.37989        -0.001179     -0.004990     -0.003605
      2.06855      7.56647     13.26628         0.015965      0.002901     -0.002057
      1.89810      7.55721     20.20885         0.003493     -0.002295      0.000166
      7.57012      2.12682      0.44415        -0.001208     -0.001657      0.000900
      7.68181      2.09098      7.40698        -0.012568     -0.000871     -0.009245
      7.48584      2.12993     14.27721        -0.001593      0.001751      0.004423
     -2.67393      6.12842      6.35831        -0.012630     -0.003422      0.001656
     -2.86869      6.22415     13.23476        -0.015105     -0.003301     -0.006134
     -2.71764      6.14312     20.19482        -0.005105     -0.001899     -0.000515
      3.95163      5.46282      0.42180        -0.001560     -0.005600     -0.002949
      3.94254      5.37170      7.32543        -0.005689     -0.010848     -0.003320
      3.92787      5.35729     14.20784        -0.006255     -0.017961     -0.010358
      0.83775      2.93265      6.42374        -0.002344      0.000894     -0.008194
      0.77520      2.75221     13.35546         0.012769      0.054648      0.012171
      0.83781      2.89799     20.22707        -0.000556      0.004215      0.001959
      1.93136      7.61808      3.88488        -0.005279     -0.005396     -0.003512
      1.94788      7.55361     10.77770         0.000552     -0.000941      0.000444
      1.92348      7.58992     17.70723        -0.004302     -0.002242      0.000628
      2.93103      0.73764      2.93223         0.000782     -0.003698     -0.000359
      3.01660      0.72669      9.88125        -0.003077     -0.008886     -0.005808
      2.90347      0.68697     16.75117         0.002413     -0.005937      0.003382
     -2.71232      6.15943      3.85858        -0.002560     -0.002500      0.000726
     -2.74087      6.17234     10.74796        -0.009114     -0.004752     -0.001750
     -2.73649      6.15078     17.69187        -0.000575     -0.000956      0.000786
      7.46696      2.16795      2.94338        -0.003799     -0.001243     -0.000138
      7.34540      2.19120      9.88079         0.006602     -0.012585     -0.005485
      7.45739      2.15905     16.77563        -0.004275     -0.003647      0.006121
      0.83131      2.73926      3.92316        -0.002781     -0.004725     -0.005184
      0.75245      2.43649     10.91051         0.011457      0.006015      0.015851
      0.81883      2.80687     17.72868        -0.000325     -0.005525      0.003467
      3.96811      5.43540      2.92373        -0.002359      0.001689     -0.003985
      3.96737      5.41660      9.83703        -0.001579     -0.022757     -0.005183
      3.95109      5.45357     16.71846        -0.000808      0.015567     -0.009592
     -0.83207      4.04003      1.69803        -0.003292     -0.001473      0.002105
     -0.83500      4.02804      8.69658         0.001012     -0.012923     -0.002303
     -0.86212      4.02594     15.50980        -0.007934      0.000041      0.007711
      5.63676      4.26650      5.10133        -0.004938     -0.005796     -0.001669
      5.66354      4.20706     12.00114         0.005255     -0.014910     -0.004348
      5.62266      4.25606     18.94044        -0.004977     -0.001271     -0.002467
      1.72056      5.54198      1.68256        -0.002197     -0.003206     -0.001172
      1.72046      5.56312      8.59872        -0.001436     -0.011298     -0.001606
      1.70763      5.51037     15.48075        -0.000679     -0.007252     -0.003871
      3.06691      2.74601      5.15008        -0.000797     -0.000130     -0.003551
      3.02903      2.63892     12.07361         0.002278      0.000564      0.007449
      3.06820      2.75346     18.95054         0.000251     -0.003520      0.002611
     -0.84839      7.01033      1.65860        -0.002033     -0.001983     -0.001896
     -0.82113      7.00143      8.57098         0.002950     -0.000367     -0.009322
     -0.86151      6.97233     15.46349        -0.000482     -0.003910     -0.004977
      5.67250      1.30693      5.17340        -0.003478     -0.004358     -0.001225
      5.66466      1.24757     12.06750        -0.000746     -0.004123      0.001195
      5.64497      1.28571     18.96817        -0.000529     -0.001486      0.004660
      5.03969      1.04883      1.62065        -0.001588     -0.002155     -0.001656
      5.00025      1.06442      8.41940         0.006029     -0.003508      0.006337
      5.02882      1.01376     15.45408         0.000011     -0.004142     -0.002628
     -0.24319      7.27421      5.11868        -0.002557     -0.004389      0.000930
     -0.13685      7.18236     12.11800         0.006199     -0.005778      0.006012
     -0.24356      7.24673     18.93600        -0.000152     -0.001993      0.006170
      6.16069      3.85104      1.62825        -0.002498     -0.002109      0.000939
      6.16399      3.84409      8.45856        -0.000971     -0.004651      0.008113
      6.13022      3.85686     15.48001        -0.005319     -0.002518      0.007006
     -1.35240      4.42911      5.09035        -0.004896     -0.000742      0.003959
     -1.37454      4.54475     12.07794         0.000319      0.000146     -0.005761
     -1.36885      4.44340     18.93439        -0.003422     -0.001593      0.001613
      3.16372      3.42007      1.66564        -0.000742     -0.002361      0.003461
      3.09250      3.39483      8.63407        -0.004435     -0.013564     -0.006516
      3.14603      3.38464     15.52917         0.003381     -0.002829      0.014390
      1.62208      4.86554      5.04996        -0.003101     -0.003061     -0.007690
      1.53616      4.68287     11.91506         0.020223      0.010402     -0.026966
      1.62896      4.87742     18.90762         0.001581     -0.002243     -0.003723
      0.01280      0.01317      1.90537        -0.001481     -0.001626     -0.000116
      4.72181      8.18444      8.81291         0.014758      0.034165     -0.063020
      4.76815      8.27646     15.74399         0.000894      0.000561     -0.001594
      0.00664     -0.00813      5.37751        -0.004312     -0.003123     -0.003446
      9.61415      0.15730     12.04963         0.016055      0.059980      0.009333
      0.00588      0.01082     19.16713        -0.000720     -0.000806      0.001272
      1.20459      2.08376      1.67411        -0.000804     -0.002507     -0.000047
      1.12769      1.99932      8.55233         0.004181      0.009770     -0.016075
      1.20312      2.04970     15.57738         0.002957     -0.000400      0.002946
      3.57692      6.20363      5.09164        -0.002526     -0.005160     -0.001662
      3.51602      6.03436     12.02882         0.012732      0.009129     -0.015759
      3.58549      6.20716     18.95293         0.000761     -0.002218     -0.002084
      7.17124      0.01454      1.66057        -0.001254     -0.001919      0.000933
      7.11335      0.00713      8.51568         0.005727     -0.010336      0.000838
      7.16856      0.00346     15.53286        -0.000496     -0.001872      0.001890
      2.38907      0.01163      5.09150        -0.002718     -0.004351      0.000211
      2.64849     -0.01503     12.03852        -0.000488     -0.007137     -0.002652
      2.40071      0.00351     18.96363        -0.000652     -0.002004      0.001561
     -3.57200      6.21264      1.64969        -0.002191     -0.001947      0.001350
     -3.53993      6.18633      8.48207        -0.026772     -0.004488      0.005933
      5.96021      6.21588     15.50910         0.000482     -0.002413     -0.000036
     -1.19097      2.06319      5.10963        -0.003219     -0.001730     -0.000756
      7.98043      2.29434     12.06511        -0.015758     -0.004183     -0.000760
     -1.19233      2.08291     18.97503        -0.000636     -0.001147      0.002767
      0.03009      5.49407      6.82616        -0.004136     -0.004953     -0.002064
      0.02698      5.44365     13.82235         0.005957     -0.018483     -0.003333
      0.01873      5.51375     20.69210        -0.000147     -0.005243      0.000698
      4.73711      2.85238      6.79139         0.002008     -0.009959     -0.000813
      4.73340      2.76974     13.80170        -0.002002      0.000506      0.003051
      4.77197      2.78452     20.66811        -0.001822      0.000889      0.002021
      4.80029      2.75098      3.38475        -0.001162     -0.005389      0.000899
      4.75693      2.71029     10.25151        -0.001940     -0.005976     -0.001270
      4.79275      2.73857     17.26300         0.000056     -0.009547      0.003020
     -0.00573      5.56190      3.36565        -0.004603     -0.000065      0.000150
     -0.00744      5.59155     10.26976        -0.002740      0.000828     -0.006202
     -0.01157      5.52874     17.23524        -0.001209      0.001572     -0.000030
      3.68655      0.26834      1.65965        -0.001705     -0.002194      0.002602
      3.67255      0.25234      8.55273         0.004385     -0.004805     -0.003113
      3.67681      0.23216     15.48876        -0.000337     -0.007928     -0.004476
      1.11520      8.04449      5.13482        -0.003006     -0.008472      0.001743
      1.19780      7.99750     12.06031         0.002818     -0.005856     -0.004441
      1.10968      8.02707     18.95998        -0.000315     -0.004360      0.003734
      7.51218      3.06839      1.67873        -0.002777     -0.002050      0.004398
      7.50639      3.06260      8.59796         0.000765     -0.004517     -0.001009
      7.47491      3.06637     15.52298        -0.002707      0.002324      0.003500
     -2.69684      5.22296      5.09619        -0.003506     -0.001007      0.005204
     -2.76041      5.27913     12.01475        -0.002372     -0.004089     -0.009609
     -2.72066      5.22695     18.94429        -0.000930      0.000817      0.000093
      3.16561      4.98264      1.67466        -0.000930     -0.002046      0.003293
      3.14530      4.95671      8.59314        -0.005758     -0.011724      0.000433
      3.15128      4.94614     15.49733        -0.002791     -0.002723     -0.007094
      1.61976      3.30488      5.13146        -0.002444      0.000656     -0.003622
      1.55799      3.12881     12.07151         0.014977      0.019553     -0.002748
      1.62429      3.31625     18.95876        -0.002332     -0.001094      0.001045
     -4.78816      8.22789      6.35514        -0.003692      0.000054     -0.000284
      0.16387      0.48709     12.97043        -0.014830     -0.036083      0.014625
      0.00633      0.00294     20.14617        -0.002128     -0.003851      0.000019
      0.00720      0.00135      2.88363        -0.002113     -0.002139      0.000279
      0.34577      0.94422     11.45528         0.046309      0.115389      0.056104
      4.76566      8.26002     16.72370        -0.001766     -0.004891      0.003867
      4.54870      7.80368      9.69461         0.065458      0.144221      0.069929
 -----------------------------------------------------------------------------------
    total drift:                                0.006109     -0.004909     -0.012285


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.65456178 eV

  energy  without entropy=     -941.65456178  energy(sigma->0) =     -941.65456178
 
 d Force = 0.7842981E-03[-0.963E-04, 0.166E-02]  d Energy = 0.7802874E-03 0.401E-05
 d Force = 0.1710238E-01[ 0.131E-01, 0.211E-01]  d Ewald  = 0.1709844E-01 0.394E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.63101     -3.87855     -0.25295
     -3.87855    -50.53951     -1.04561
     -0.25295     -1.04561    -48.71360
  FORCES: max atom, RMS     0.173132    0.023846
  FORCE total and by dimension    0.275006    0.144221
  Stress total and by dimension   85.584072   50.539514
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.365E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2119
 eigenvalue spectrum of G is  0.2119


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61473.32 KBytes
  max/ min on nodes  :       5759.74       4787.44

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.61: real time    8.65


----------------------------------------- Iteration   75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.2673664E-02  (-0.3136056E-01)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8733070 magnetization 

 Broyden mixing:
  rms(total) = 0.13453E-01    rms(broyden)= 0.13367E-01
  rms(prec ) = 0.13715E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.88691534
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00507338
  PAW double counting   =    101772.40172306  -101768.65079068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32024165
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65723635 eV

  energy without entropy =     -941.65723635  energy(sigma->0) =     -941.65723635


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6839703E-03  (-0.8073869E-03)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8732077 magnetization 

 Broyden mixing:
  rms(total) = 0.62310E-02    rms(broyden)= 0.62123E-02
  rms(prec ) = 0.64944E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9998
  0.9998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.87799767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00401662
  PAW double counting   =    101775.81714042  -101772.06475959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.33023498
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65792032 eV

  energy without entropy =     -941.65792032  energy(sigma->0) =     -941.65792032


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4985
 total energy-change (2. order) : 0.6192581E-04  (-0.2195924E-04)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8732713 magnetization 

 Broyden mixing:
  rms(total) = 0.37380E-02    rms(broyden)= 0.37357E-02
  rms(prec ) = 0.39074E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6382
  1.0351  2.2413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.88364585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00365923
  PAW double counting   =    101776.02467932  -101772.27171113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32475484
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65785840 eV

  energy without entropy =     -941.65785840  energy(sigma->0) =     -941.65785840


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4139
 total energy-change (2. order) : 0.8603660E-05  (-0.1658720E-04)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8733044 magnetization 

 Broyden mixing:
  rms(total) = 0.10581E-02    rms(broyden)= 0.10563E-02
  rms(prec ) = 0.11231E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3907
  2.2740  0.9490  0.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.90419000
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00398595
  PAW double counting   =    101776.43971417  -101772.68648584
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30478895
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65784979 eV

  energy without entropy =     -941.65784979  energy(sigma->0) =     -941.65784979


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  4770
 total energy-change (2. order) : 0.3924608E-05  (-0.9855976E-06)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8733091 magnetization 

 Broyden mixing:
  rms(total) = 0.50625E-03    rms(broyden)= 0.50595E-03
  rms(prec ) = 0.53632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4134
  2.3078  0.8594  1.2431  1.2431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.90351666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00391503
  PAW double counting   =    101776.54770916  -101772.79445108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30541720
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65784587 eV

  energy without entropy =     -941.65784587  energy(sigma->0) =     -941.65784587


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   75(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.09

 eigenvalue-minimisations  :  3954
 total energy-change (2. order) : 0.6672053E-07  (-0.5894862E-06)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8733091 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.27448560
  -Hartree energ DENC   =    -17316.90437091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00397092
  PAW double counting   =    101776.67114174  -101772.91796376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30453866
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65784580 eV

  energy without entropy =     -941.65784580  energy(sigma->0) =     -941.65784580


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2369       2 -71.5465       3 -71.5856       4 -71.3449       5 -71.8528
       6 -71.2552       7 -71.2254       8 -71.5156       9 -71.6554      10 -71.3475
      11 -71.7635      12 -71.2545      13 -71.2357      14 -71.5100      15 -71.6378
      16 -71.3300      17 -71.8355      18 -71.2602      19 -71.2884      20 -71.8433
      21 -71.3399      22 -71.2110      23 -71.6001      24 -71.4640      25 -71.3172
      26 -71.7838      27 -71.3283      28 -71.2046      29 -71.6658      30 -71.4868
      31 -71.2859      32 -72.1520      33 -71.3600      34 -71.2091      35 -71.6116
      36 -71.4719      37 -71.4468      38 -71.8039      39 -71.7824      40 -71.5586
      41 -72.0939      42 -71.5285      43 -71.4452      44 -71.7407      45 -71.8000
      46 -71.5675      47 -72.0499      48 -71.5357      49 -71.4568      50 -71.7967
      51 -71.7570      52 -71.5284      53 -72.1540      54 -71.5280      55 -71.4312
      56 -71.7735      57 -71.7263      58 -71.5111      59 -72.1944      60 -71.5038
      61 -71.4206      62 -71.7665      63 -71.7384      64 -71.5221      65 -72.1149
      66 -71.5033      67 -71.4275      68 -71.7224      69 -71.7555      70 -71.5297
      71 -72.1619      72 -71.5115      73 -70.9026      74 -71.2674      75 -71.1874
      76 -70.9912      77 -74.0753      78 -70.9732      79 -44.3076      80 -44.7810
      81 -44.5196      82 -44.4169      83 -45.2907      84 -44.4038      85 -44.3061
      86 -44.5850      87 -44.5880      88 -44.4104      89 -44.9825      90 -44.3694
      91 -44.3047      92 -44.6295      93 -44.6117      94 -44.4054      95 -45.1156
      96 -44.3700      97 -44.8613      98 -45.0759      99 -44.6455     100 -44.6783
     101 -45.0517     102 -44.5718     103 -44.6735     104 -45.1317     105 -44.7844
     106 -44.5719     107 -44.9913     108 -44.7383     109 -86.2678     110 -86.6077
     111 -86.5664     112 -86.3548     113 -86.9328     114 -86.3421     115 -86.2618
     116 -86.6195     117 -86.5925     118 -86.3676     119 -86.8661     120 -86.3399
     121 -86.2649     122 -86.5858     123 -86.5976     124 -86.3656     125 -86.9957
     126 -86.3506     127 -35.7026     128 -37.8666     129 -35.6848     130 -35.6317
     131 -36.9519     132 -35.8666     133 -36.0747
 
 
 
 E-fermi :   2.2734     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4064      2.00000
      2     -36.2641      2.00000
      3     -36.2390      2.00000
      4     -36.1972      2.00000
      5     -36.1680      2.00000
      6     -36.1269      2.00000
      7     -36.1165      2.00000
      8     -35.9679      2.00000
      9     -35.8988      2.00000
     10     -35.8953      2.00000
     11     -35.8564      2.00000
     12     -35.8085      2.00000
     13     -35.7812      2.00000
     14     -35.7576      2.00000
     15     -35.7574      2.00000
     16     -35.7354      2.00000
     17     -35.7154      2.00000
     18     -35.7147      2.00000
     19     -35.6912      2.00000
     20     -35.6904      2.00000
     21     -35.6535      2.00000
     22     -35.5415      2.00000
     23     -35.5336      2.00000
     24     -35.5282      2.00000
     25     -35.5273      2.00000
     26     -35.4964      2.00000
     27     -35.4945      2.00000
     28     -35.4326      2.00000
     29     -35.4301      2.00000
     30     -35.4291      2.00000
     31     -18.9108      2.00000
     32     -18.6587      2.00000
     33     -18.5841      2.00000
     34     -18.4786      2.00000
     35     -18.3571      2.00000
     36     -18.3224      2.00000
     37     -18.3157      2.00000
     38     -18.2813      2.00000
     39     -18.2374      2.00000
     40     -18.2230      2.00000
     41     -18.0965      2.00000
     42     -18.0768      2.00000
     43     -18.0455      2.00000
     44     -18.0348      2.00000
     45     -18.0178      2.00000
     46     -18.0130      2.00000
     47     -17.9641      2.00000
     48     -17.8850      2.00000
     49     -17.8804      2.00000
     50     -17.6998      2.00000
     51     -17.6136      2.00000
     52     -17.5636      2.00000
     53     -17.5291      2.00000
     54     -17.5094      2.00000
     55     -17.4500      2.00000
     56     -17.4434      2.00000
     57     -17.4094      2.00000
     58     -17.3720      2.00000
     59     -17.3622      2.00000
     60     -17.3562      2.00000
     61     -17.3184      2.00000
     62     -17.2954      2.00000
     63     -17.2833      2.00000
     64     -17.2700      2.00000
     65     -17.2404      2.00000
     66     -17.2137      2.00000
     67     -17.2048      2.00000
     68     -17.1911      2.00000
     69     -17.1886      2.00000
     70     -17.1738      2.00000
     71     -17.1600      2.00000
     72     -17.1384      2.00000
     73     -17.1096      2.00000
     74     -17.0999      2.00000
     75     -17.0774      2.00000
     76     -17.0652      2.00000
     77     -17.0563      2.00000
     78     -17.0507      2.00000
     79     -17.0491      2.00000
     80     -17.0404      2.00000
     81     -17.0183      2.00000
     82     -17.0060      2.00000
     83     -17.0036      2.00000
     84     -16.9947      2.00000
     85     -16.9756      2.00000
     86     -16.9668      2.00000
     87     -16.9572      2.00000
     88     -16.9490      2.00000
     89     -16.9427      2.00000
     90     -16.9376      2.00000
     91     -16.9121      2.00000
     92     -16.9021      2.00000
     93     -16.8972      2.00000
     94     -16.8864      2.00000
     95     -16.8812      2.00000
     96     -16.8728      2.00000
     97     -16.8606      2.00000
     98     -16.8516      2.00000
     99     -16.8344      2.00000
    100     -16.8298      2.00000
    101     -16.8265      2.00000
    102     -16.8191      2.00000
    103     -16.8169      2.00000
    104     -16.7915      2.00000
    105     -16.7747      2.00000
    106     -16.7723      2.00000
    107     -16.7635      2.00000
    108     -16.7591      2.00000
    109     -16.7561      2.00000
    110     -16.7349      2.00000
    111     -16.7282      2.00000
    112     -16.7095      2.00000
    113     -16.6949      2.00000
    114     -16.6899      2.00000
    115     -16.6877      2.00000
    116     -16.6776      2.00000
    117     -16.6725      2.00000
    118     -16.6692      2.00000
    119     -16.6627      2.00000
    120     -16.6552      2.00000
    121     -16.6387      2.00000
    122     -16.6307      2.00000
    123     -16.6007      2.00000
    124     -16.5961      2.00000
    125     -16.5733      2.00000
    126     -16.5678      2.00000
    127     -16.5573      2.00000
    128     -16.5548      2.00000
    129     -16.5472      2.00000
    130     -16.5397      2.00000
    131     -16.5374      2.00000
    132     -16.4653      2.00000
    133     -16.4606      2.00000
    134     -16.4435      2.00000
    135     -16.4284      2.00000
    136     -16.4249      2.00000
    137     -16.3983      2.00000
    138     -16.3455      2.00000
    139     -16.3399      2.00000
    140     -15.8077      2.00000
    141     -15.7413      2.00000
    142     -15.7161      2.00000
    143     -15.6981      2.00000
    144     -15.5913      2.00000
    145     -15.5340      2.00000
    146     -15.5040      2.00000
    147     -15.4842      2.00000
    148     -15.4225      2.00000
    149     -15.4122      2.00000
    150     -15.3901      2.00000
    151     -15.3789      2.00000
    152     -15.3697      2.00000
    153     -15.3622      2.00000
    154     -15.3537      2.00000
    155     -15.3061      2.00000
    156     -15.2770      2.00000
    157     -15.2720      2.00000
    158     -15.2341      2.00000
    159     -15.2247      2.00000
    160     -15.2005      2.00000
    161     -15.1987      2.00000
    162     -15.1872      2.00000
    163     -15.1784      2.00000
    164     -15.1759      2.00000
    165     -15.1616      2.00000
    166     -15.1526      2.00000
    167     -15.1441      2.00000
    168     -15.1318      2.00000
    169     -15.1236      2.00000
    170     -15.0923      2.00000
    171     -15.0848      2.00000
    172     -15.0678      2.00000
    173     -15.0587      2.00000
    174     -15.0550      2.00000
    175     -15.0225      2.00000
    176     -14.9803      2.00000
    177     -14.9742      2.00000
    178     -14.9666      2.00000
    179     -14.9574      2.00000
    180     -14.9516      2.00000
    181     -14.9437      2.00000
    182     -14.9349      2.00000
    183     -14.9302      2.00000
    184     -14.9285      2.00000
    185     -14.8918      2.00000
    186     -14.8529      2.00000
    187     -14.8516      2.00000
    188     -14.8373      2.00000
    189     -14.8329      2.00000
    190     -14.8265      2.00000
    191     -14.7987      2.00000
    192     -14.7591      2.00000
    193     -14.7546      2.00000
    194     -14.7418      2.00000
    195     -14.7303      2.00000
    196     -14.5626      2.00000
    197     -14.5382      2.00000
    198     -14.4508      2.00000
    199      -6.5168      2.00000
    200      -5.5366      2.00000
    201      -5.2983      2.00000
    202      -5.2255      2.00000
    203      -5.1593      2.00000
    204      -5.1199      2.00000
    205      -4.9811      2.00000
    206      -4.9513      2.00000
    207      -4.9418      2.00000
    208      -4.9249      2.00000
    209      -4.9100      2.00000
    210      -4.8147      2.00000
    211      -4.7359      2.00000
    212      -4.7293      2.00000
    213      -4.6804      2.00000
    214      -4.6700      2.00000
    215      -4.6425      2.00000
    216      -4.5878      2.00000
    217      -4.5853      2.00000
    218      -3.6441      2.00000
    219      -3.3743      2.00000
    220      -3.3299      2.00000
    221      -3.2302      2.00000
    222      -3.1837      2.00000
    223      -3.0904      2.00000
    224      -3.0818      2.00000
    225      -3.0717      2.00000
    226      -3.0514      2.00000
    227      -3.0236      2.00000
    228      -3.0180      2.00000
    229      -2.9729      2.00000
    230      -2.9348      2.00000
    231      -2.9142      2.00000
    232      -2.8987      2.00000
    233      -2.8760      2.00000
    234      -2.8467      2.00000
    235      -2.8409      2.00000
    236      -2.8352      2.00000
    237      -2.8209      2.00000
    238      -2.8135      2.00000
    239      -2.7876      2.00000
    240      -2.7848      2.00000
    241      -2.7583      2.00000
    242      -2.7449      2.00000
    243      -2.7291      2.00000
    244      -2.7142      2.00000
    245      -2.6635      2.00000
    246      -2.6609      2.00000
    247      -2.6421      2.00000
    248      -2.6344      2.00000
    249      -2.6267      2.00000
    250      -2.6139      2.00000
    251      -2.6021      2.00000
    252      -2.5619      2.00000
    253      -2.5530      2.00000
    254      -2.5322      2.00000
    255      -2.5277      2.00000
    256      -2.5216      2.00000
    257      -2.4719      2.00000
    258      -2.4594      2.00000
    259      -2.4448      2.00000
    260      -2.4391      2.00000
    261      -2.3646      2.00000
    262      -2.3547      2.00000
    263      -2.3502      2.00000
    264      -2.3462      2.00000
    265      -2.3319      2.00000
    266      -2.3202      2.00000
    267      -2.2955      2.00000
    268      -2.2925      2.00000
    269      -2.2873      2.00000
    270      -2.2084      2.00000
    271      -2.1943      2.00000
    272      -2.1885      2.00000
    273      -2.1658      2.00000
    274      -2.1640      2.00000
    275      -2.0951      2.00000
    276      -1.9411      2.00000
    277      -1.6376      2.00000
    278      -1.5319      2.00000
    279      -1.3506      2.00000
    280      -1.2779      2.00000
    281      -1.1243      2.00000
    282      -1.0902      2.00000
    283      -1.0390      2.00000
    284      -1.0023      2.00000
    285      -0.9405      2.00000
    286      -0.9004      2.00000
    287      -0.8867      2.00000
    288      -0.8607      2.00000
    289      -0.8388      2.00000
    290      -0.8229      2.00000
    291      -0.7806      2.00000
    292      -0.7544      2.00000
    293      -0.7275      2.00000
    294      -0.7096      2.00000
    295      -0.6975      2.00000
    296      -0.6734      2.00000
    297      -0.6354      2.00000
    298      -0.6222      2.00000
    299      -0.6065      2.00000
    300      -0.5970      2.00000
    301      -0.5833      2.00000
    302      -0.5740      2.00000
    303      -0.5386      2.00000
    304      -0.5231      2.00000
    305      -0.5180      2.00000
    306      -0.5139      2.00000
    307      -0.4560      2.00000
    308      -0.4328      2.00000
    309      -0.4310      2.00000
    310      -0.4165      2.00000
    311      -0.4110      2.00000
    312      -0.4002      2.00000
    313      -0.3972      2.00000
    314      -0.3814      2.00000
    315      -0.3739      2.00000
    316      -0.3547      2.00000
    317      -0.3070      2.00000
    318      -0.2910      2.00000
    319      -0.2796      2.00000
    320      -0.2764      2.00000
    321      -0.2495      2.00000
    322      -0.2444      2.00000
    323      -0.2371      2.00000
    324      -0.2335      2.00000
    325      -0.1798      2.00000
    326      -0.1784      2.00000
    327      -0.1632      2.00000
    328      -0.1311      2.00000
    329      -0.1122      2.00000
    330      -0.1065      2.00000
    331      -0.0989      2.00000
    332      -0.0942      2.00000
    333      -0.0840      2.00000
    334      -0.0776      2.00000
    335      -0.0359      2.00000
    336      -0.0064      2.00000
    337       0.0041      2.00000
    338       0.0089      2.00000
    339       0.0888      2.00000
    340       0.1088      2.00000
    341       0.1103      2.00000
    342       0.1238      2.00000
    343       0.1415      2.00000
    344       0.1564      2.00000
    345       0.1946      2.00000
    346       0.2047      2.00000
    347       0.2187      2.00000
    348       0.2288      2.00000
    349       0.2522      2.00000
    350       0.2616      2.00000
    351       0.2706      2.00000
    352       0.2895      2.00000
    353       0.3049      2.00000
    354       0.3183      2.00000
    355       0.3701      2.00000
    356       0.3748      2.00000
    357       0.4004      2.00000
    358       0.4034      2.00000
    359       0.4162      2.00000
    360       0.4318      2.00000
    361       0.4444      2.00000
    362       0.4494      2.00000
    363       0.5181      2.00000
    364       0.5195      2.00000
    365       0.5710      2.00000
    366       0.6495      2.00000
    367       0.6514      2.00000
    368       0.7364      2.00000
    369       0.7770      2.00000
    370       0.8339      2.00000
    371       0.8638      2.00000
    372       0.8822      2.00000
    373       0.9055      2.00000
    374       0.9339      2.00000
    375       0.9664      2.00000
    376       0.9779      2.00000
    377       1.0009      2.00000
    378       1.0226      2.00000
    379       1.0337      2.00000
    380       1.0751      2.00000
    381       1.1004      2.00000
    382       1.1197      2.00000
    383       1.1355      2.00000
    384       1.1507      2.00000
    385       1.1568      2.00000
    386       1.1642      2.00000
    387       1.2127      2.00000
    388       1.2241      2.00000
    389       1.2350      2.00000
    390       1.2455      2.00000
    391       1.2563      2.00000
    392       1.2705      2.00000
    393       1.2802      2.00000
    394       1.2837      2.00000
    395       1.3285      2.00000
    396       1.3415      2.00000
    397       1.3792      2.00000
    398       1.3951      2.00000
    399       1.4224      2.00000
    400       1.4347      2.00000
    401       1.4429      2.00000
    402       1.4589      2.00000
    403       1.4671      2.00000
    404       1.4731      2.00000
    405       1.4796      2.00000
    406       1.4987      2.00000
    407       1.5053      2.00000
    408       1.5373      2.00000
    409       1.5609      2.00000
    410       1.5627      2.00000
    411       1.5768      2.00000
    412       1.5855      2.00000
    413       1.6008      2.00000
    414       1.6093      2.00000
    415       1.6479      2.00000
    416       1.6508      2.00000
    417       1.6634      2.00000
    418       1.6871      2.00000
    419       1.7137      2.00000
    420       1.7429      2.00000
    421       1.7518      2.00000
    422       1.7817      2.00000
    423       1.8044      2.00000
    424       1.8159      2.00000
    425       1.8314      2.00000
    426       1.8790      2.00000
    427       1.9123      2.00000
    428       1.9150      2.00000
    429       1.9229      2.00000
    430       1.9910      2.00000
    431       1.9933      2.00000
    432       2.0118      2.00000
    433       6.8289      0.00000
    434       7.6174      0.00000
    435       7.7414      0.00000
    436       8.0394      0.00000
    437       8.1336      0.00000
    438       8.1877      0.00000
    439       8.2085      0.00000
    440       8.3863      0.00000
    441       8.4620      0.00000
    442       8.5098      0.00000
    443       8.5344      0.00000
    444       8.5468      0.00000
    445       8.5568      0.00000
    446       8.5646      0.00000
    447       8.6036      0.00000
    448       8.6652      0.00000
    449       8.6799      0.00000
    450       8.6870      0.00000
    451       8.7202      0.00000
    452       8.7469      0.00000
    453       8.7613      0.00000
    454       8.7748      0.00000
    455       8.8409      0.00000
    456       8.8506      0.00000
    457       8.8531      0.00000
    458       8.8740      0.00000
    459       8.9086      0.00000
    460       8.9340      0.00000
    461       8.9404      0.00000
    462       8.9481      0.00000
    463       8.9554      0.00000
    464       8.9724      0.00000
    465       8.9861      0.00000
    466       9.0017      0.00000
    467       9.0367      0.00000
    468       9.0718      0.00000
    469       9.1156      0.00000
    470       9.1308      0.00000
    471       9.1465      0.00000
    472       9.1586      0.00000
    473       9.1760      0.00000
    474       9.2027      0.00000
    475       9.2158      0.00000
    476       9.2214      0.00000
    477       9.2613      0.00000
    478       9.2719      0.00000
    479       9.2850      0.00000
    480       9.2940      0.00000
    481       9.3120      0.00000
    482       9.3154      0.00000
    483       9.3367      0.00000
    484       9.3372      0.00000
    485       9.3672      0.00000
    486       9.3851      0.00000
    487       9.4046      0.00000
    488       9.4333      0.00000
    489       9.4415      0.00000
    490       9.4476      0.00000
    491       9.4634      0.00000
    492       9.4763      0.00000
    493       9.4936      0.00000
    494       9.4980      0.00000
    495       9.5142      0.00000
    496       9.5207      0.00000
    497       9.5364      0.00000
    498       9.5523      0.00000
    499       9.5863      0.00000
    500       9.5962      0.00000
    501       9.6004      0.00000
    502       9.6199      0.00000
    503       9.6286      0.00000
    504       9.6478      0.00000
    505       9.6598      0.00000
    506       9.6681      0.00000
    507       9.6767      0.00000
    508       9.6905      0.00000
    509       9.7088      0.00000
    510       9.7294      0.00000
    511       9.7395      0.00000
    512       9.7498      0.00000
    513       9.7650      0.00000
    514       9.7800      0.00000
    515       9.7957      0.00000
    516       9.8101      0.00000
    517       9.8134      0.00000
    518       9.8381      0.00000
    519       9.8552      0.00000
    520       9.8586      0.00000
    521       9.8729      0.00000
    522       9.8971      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4064      2.00000
      2     -36.2641      2.00000
      3     -36.2390      2.00000
      4     -36.1972      2.00000
      5     -36.1680      2.00000
      6     -36.1269      2.00000
      7     -36.1165      2.00000
      8     -35.9679      2.00000
      9     -35.8988      2.00000
     10     -35.8953      2.00000
     11     -35.8564      2.00000
     12     -35.8085      2.00000
     13     -35.7812      2.00000
     14     -35.7576      2.00000
     15     -35.7574      2.00000
     16     -35.7354      2.00000
     17     -35.7154      2.00000
     18     -35.7147      2.00000
     19     -35.6912      2.00000
     20     -35.6904      2.00000
     21     -35.6535      2.00000
     22     -35.5415      2.00000
     23     -35.5336      2.00000
     24     -35.5282      2.00000
     25     -35.5273      2.00000
     26     -35.4964      2.00000
     27     -35.4945      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4291      2.00000
     31     -18.9319      2.00000
     32     -18.6925      2.00000
     33     -18.5437      2.00000
     34     -18.4278      2.00000
     35     -18.3775      2.00000
     36     -18.3367      2.00000
     37     -18.3163      2.00000
     38     -18.2629      2.00000
     39     -18.2390      2.00000
     40     -18.1979      2.00000
     41     -18.1147      2.00000
     42     -18.1006      2.00000
     43     -18.0530      2.00000
     44     -18.0345      2.00000
     45     -18.0091      2.00000
     46     -17.9947      2.00000
     47     -17.9774      2.00000
     48     -17.9065      2.00000
     49     -17.8528      2.00000
     50     -17.6645      2.00000
     51     -17.6511      2.00000
     52     -17.5329      2.00000
     53     -17.5229      2.00000
     54     -17.5123      2.00000
     55     -17.4720      2.00000
     56     -17.4548      2.00000
     57     -17.3922      2.00000
     58     -17.3841      2.00000
     59     -17.3517      2.00000
     60     -17.3399      2.00000
     61     -17.3240      2.00000
     62     -17.3048      2.00000
     63     -17.2878      2.00000
     64     -17.2417      2.00000
     65     -17.2245      2.00000
     66     -17.2176      2.00000
     67     -17.2071      2.00000
     68     -17.1996      2.00000
     69     -17.1849      2.00000
     70     -17.1659      2.00000
     71     -17.1600      2.00000
     72     -17.1534      2.00000
     73     -17.1254      2.00000
     74     -17.1097      2.00000
     75     -17.0843      2.00000
     76     -17.0772      2.00000
     77     -17.0610      2.00000
     78     -17.0447      2.00000
     79     -17.0436      2.00000
     80     -17.0333      2.00000
     81     -17.0187      2.00000
     82     -17.0111      2.00000
     83     -17.0068      2.00000
     84     -16.9905      2.00000
     85     -16.9821      2.00000
     86     -16.9686      2.00000
     87     -16.9675      2.00000
     88     -16.9546      2.00000
     89     -16.9433      2.00000
     90     -16.9326      2.00000
     91     -16.9191      2.00000
     92     -16.9153      2.00000
     93     -16.8985      2.00000
     94     -16.8938      2.00000
     95     -16.8855      2.00000
     96     -16.8623      2.00000
     97     -16.8553      2.00000
     98     -16.8487      2.00000
     99     -16.8420      2.00000
    100     -16.8332      2.00000
    101     -16.8184      2.00000
    102     -16.8102      2.00000
    103     -16.8075      2.00000
    104     -16.7926      2.00000
    105     -16.7801      2.00000
    106     -16.7693      2.00000
    107     -16.7643      2.00000
    108     -16.7573      2.00000
    109     -16.7506      2.00000
    110     -16.7421      2.00000
    111     -16.7316      2.00000
    112     -16.7111      2.00000
    113     -16.7070      2.00000
    114     -16.7023      2.00000
    115     -16.6941      2.00000
    116     -16.6916      2.00000
    117     -16.6754      2.00000
    118     -16.6717      2.00000
    119     -16.6516      2.00000
    120     -16.6338      2.00000
    121     -16.6259      2.00000
    122     -16.6184      2.00000
    123     -16.5983      2.00000
    124     -16.5876      2.00000
    125     -16.5809      2.00000
    126     -16.5734      2.00000
    127     -16.5691      2.00000
    128     -16.5536      2.00000
    129     -16.5470      2.00000
    130     -16.5386      2.00000
    131     -16.5298      2.00000
    132     -16.4830      2.00000
    133     -16.4662      2.00000
    134     -16.4357      2.00000
    135     -16.4279      2.00000
    136     -16.4042      2.00000
    137     -16.3948      2.00000
    138     -16.3622      2.00000
    139     -16.3376      2.00000
    140     -15.8035      2.00000
    141     -15.7584      2.00000
    142     -15.7243      2.00000
    143     -15.6528      2.00000
    144     -15.5763      2.00000
    145     -15.5206      2.00000
    146     -15.5102      2.00000
    147     -15.4959      2.00000
    148     -15.4573      2.00000
    149     -15.4129      2.00000
    150     -15.3886      2.00000
    151     -15.3796      2.00000
    152     -15.3650      2.00000
    153     -15.3573      2.00000
    154     -15.3426      2.00000
    155     -15.3012      2.00000
    156     -15.2919      2.00000
    157     -15.2787      2.00000
    158     -15.2442      2.00000
    159     -15.2174      2.00000
    160     -15.2080      2.00000
    161     -15.2024      2.00000
    162     -15.1992      2.00000
    163     -15.1887      2.00000
    164     -15.1773      2.00000
    165     -15.1714      2.00000
    166     -15.1648      2.00000
    167     -15.1474      2.00000
    168     -15.1369      2.00000
    169     -15.1105      2.00000
    170     -15.0927      2.00000
    171     -15.0742      2.00000
    172     -15.0684      2.00000
    173     -15.0494      2.00000
    174     -15.0393      2.00000
    175     -15.0316      2.00000
    176     -15.0095      2.00000
    177     -14.9995      2.00000
    178     -14.9847      2.00000
    179     -14.9772      2.00000
    180     -14.9564      2.00000
    181     -14.9320      2.00000
    182     -14.9207      2.00000
    183     -14.9136      2.00000
    184     -14.8944      2.00000
    185     -14.8824      2.00000
    186     -14.8652      2.00000
    187     -14.8541      2.00000
    188     -14.8460      2.00000
    189     -14.8224      2.00000
    190     -14.7993      2.00000
    191     -14.7914      2.00000
    192     -14.7679      2.00000
    193     -14.7527      2.00000
    194     -14.7290      2.00000
    195     -14.7168      2.00000
    196     -14.5493      2.00000
    197     -14.5291      2.00000
    198     -14.4543      2.00000
    199      -6.5208      2.00000
    200      -5.4498      2.00000
    201      -5.3438      2.00000
    202      -5.2450      2.00000
    203      -5.0884      2.00000
    204      -5.0793      2.00000
    205      -4.9974      2.00000
    206      -4.9787      2.00000
    207      -4.9519      2.00000
    208      -4.9306      2.00000
    209      -4.8816      2.00000
    210      -4.8008      2.00000
    211      -4.7895      2.00000
    212      -4.7458      2.00000
    213      -4.7002      2.00000
    214      -4.6761      2.00000
    215      -4.6626      2.00000
    216      -4.6005      2.00000
    217      -4.5332      2.00000
    218      -3.7717      2.00000
    219      -3.4598      2.00000
    220      -3.3910      2.00000
    221      -3.2678      2.00000
    222      -3.2022      2.00000
    223      -3.1492      2.00000
    224      -3.1202      2.00000
    225      -3.1091      2.00000
    226      -3.0907      2.00000
    227      -3.0547      2.00000
    228      -3.0167      2.00000
    229      -2.9892      2.00000
    230      -2.9632      2.00000
    231      -2.9550      2.00000
    232      -2.9416      2.00000
    233      -2.9361      2.00000
    234      -2.9062      2.00000
    235      -2.8600      2.00000
    236      -2.8336      2.00000
    237      -2.7928      2.00000
    238      -2.7752      2.00000
    239      -2.7724      2.00000
    240      -2.7534      2.00000
    241      -2.7326      2.00000
    242      -2.7239      2.00000
    243      -2.7201      2.00000
    244      -2.7014      2.00000
    245      -2.6885      2.00000
    246      -2.6730      2.00000
    247      -2.6571      2.00000
    248      -2.6334      2.00000
    249      -2.6220      2.00000
    250      -2.5928      2.00000
    251      -2.5857      2.00000
    252      -2.5789      2.00000
    253      -2.5673      2.00000
    254      -2.5362      2.00000
    255      -2.5118      2.00000
    256      -2.4903      2.00000
    257      -2.4799      2.00000
    258      -2.4441      2.00000
    259      -2.4260      2.00000
    260      -2.4012      2.00000
    261      -2.3841      2.00000
    262      -2.3714      2.00000
    263      -2.3409      2.00000
    264      -2.3363      2.00000
    265      -2.2865      2.00000
    266      -2.2733      2.00000
    267      -2.2528      2.00000
    268      -2.2170      2.00000
    269      -2.2016      2.00000
    270      -2.1937      2.00000
    271      -2.1742      2.00000
    272      -2.1454      2.00000
    273      -2.1182      2.00000
    274      -2.0813      2.00000
    275      -2.0273      2.00000
    276      -1.9412      2.00000
    277      -1.6304      2.00000
    278      -1.5649      2.00000
    279      -1.2144      2.00000
    280      -1.1259      2.00000
    281      -1.0871      2.00000
    282      -1.0687      2.00000
    283      -0.9977      2.00000
    284      -0.9924      2.00000
    285      -0.9615      2.00000
    286      -0.8637      2.00000
    287      -0.8517      2.00000
    288      -0.8388      2.00000
    289      -0.8016      2.00000
    290      -0.7806      2.00000
    291      -0.7689      2.00000
    292      -0.7389      2.00000
    293      -0.7304      2.00000
    294      -0.7157      2.00000
    295      -0.6927      2.00000
    296      -0.6808      2.00000
    297      -0.6670      2.00000
    298      -0.6432      2.00000
    299      -0.6181      2.00000
    300      -0.6100      2.00000
    301      -0.5926      2.00000
    302      -0.5591      2.00000
    303      -0.5525      2.00000
    304      -0.5457      2.00000
    305      -0.5271      2.00000
    306      -0.4925      2.00000
    307      -0.4672      2.00000
    308      -0.4642      2.00000
    309      -0.4435      2.00000
    310      -0.4252      2.00000
    311      -0.3990      2.00000
    312      -0.3750      2.00000
    313      -0.3662      2.00000
    314      -0.3660      2.00000
    315      -0.3476      2.00000
    316      -0.3332      2.00000
    317      -0.3037      2.00000
    318      -0.3013      2.00000
    319      -0.2905      2.00000
    320      -0.2833      2.00000
    321      -0.2598      2.00000
    322      -0.2362      2.00000
    323      -0.2279      2.00000
    324      -0.2241      2.00000
    325      -0.2191      2.00000
    326      -0.1987      2.00000
    327      -0.1787      2.00000
    328      -0.1624      2.00000
    329      -0.1528      2.00000
    330      -0.1353      2.00000
    331      -0.1176      2.00000
    332      -0.1163      2.00000
    333      -0.0789      2.00000
    334      -0.0705      2.00000
    335      -0.0505      2.00000
    336      -0.0165      2.00000
    337       0.0061      2.00000
    338       0.0131      2.00000
    339       0.0338      2.00000
    340       0.0432      2.00000
    341       0.0650      2.00000
    342       0.0827      2.00000
    343       0.0890      2.00000
    344       0.1174      2.00000
    345       0.1510      2.00000
    346       0.1731      2.00000
    347       0.2033      2.00000
    348       0.2168      2.00000
    349       0.2332      2.00000
    350       0.2360      2.00000
    351       0.2600      2.00000
    352       0.2794      2.00000
    353       0.3058      2.00000
    354       0.3339      2.00000
    355       0.3465      2.00000
    356       0.3787      2.00000
    357       0.4131      2.00000
    358       0.4234      2.00000
    359       0.4634      2.00000
    360       0.4759      2.00000
    361       0.4888      2.00000
    362       0.5319      2.00000
    363       0.5490      2.00000
    364       0.5610      2.00000
    365       0.6529      2.00000
    366       0.6810      2.00000
    367       0.6920      2.00000
    368       0.7058      2.00000
    369       0.7212      2.00000
    370       0.7682      2.00000
    371       0.8331      2.00000
    372       0.8606      2.00000
    373       0.9104      2.00000
    374       0.9332      2.00000
    375       0.9770      2.00000
    376       1.0056      2.00000
    377       1.0444      2.00000
    378       1.0640      2.00000
    379       1.0768      2.00000
    380       1.0915      2.00000
    381       1.1043      2.00000
    382       1.1189      2.00000
    383       1.1575      2.00000
    384       1.1637      2.00000
    385       1.1957      2.00000
    386       1.2052      2.00000
    387       1.2230      2.00000
    388       1.2447      2.00000
    389       1.2541      2.00000
    390       1.2603      2.00000
    391       1.2747      2.00000
    392       1.2871      2.00000
    393       1.2900      2.00000
    394       1.3206      2.00000
    395       1.3366      2.00000
    396       1.3499      2.00000
    397       1.3687      2.00000
    398       1.3837      2.00000
    399       1.4005      2.00000
    400       1.4082      2.00000
    401       1.4178      2.00000
    402       1.4381      2.00000
    403       1.4456      2.00000
    404       1.4702      2.00000
    405       1.4761      2.00000
    406       1.4831      2.00000
    407       1.4930      2.00000
    408       1.5115      2.00000
    409       1.5150      2.00000
    410       1.5453      2.00000
    411       1.5531      2.00000
    412       1.5710      2.00000
    413       1.6019      2.00000
    414       1.6062      2.00000
    415       1.6155      2.00000
    416       1.6275      2.00000
    417       1.6429      2.00000
    418       1.6532      2.00000
    419       1.6957      2.00000
    420       1.7015      2.00000
    421       1.7165      2.00000
    422       1.7442      2.00000
    423       1.7680      2.00000
    424       1.7838      2.00000
    425       1.7975      2.00000
    426       1.8187      2.00000
    427       1.8350      2.00000
    428       1.8790      2.00000
    429       1.9347      2.00000
    430       1.9654      2.00000
    431       1.9928      2.00000
    432       2.0472      2.00000
    433       7.2708      0.00000
    434       7.9311      0.00000
    435       8.0058      0.00000
    436       8.0720      0.00000
    437       8.0774      0.00000
    438       8.1617      0.00000
    439       8.2245      0.00000
    440       8.3561      0.00000
    441       8.3868      0.00000
    442       8.4427      0.00000
    443       8.4629      0.00000
    444       8.5194      0.00000
    445       8.5662      0.00000
    446       8.5957      0.00000
    447       8.6052      0.00000
    448       8.6116      0.00000
    449       8.6500      0.00000
    450       8.6766      0.00000
    451       8.7111      0.00000
    452       8.7367      0.00000
    453       8.7748      0.00000
    454       8.7973      0.00000
    455       8.8198      0.00000
    456       8.8295      0.00000
    457       8.8632      0.00000
    458       8.8799      0.00000
    459       8.9008      0.00000
    460       8.9177      0.00000
    461       8.9414      0.00000
    462       8.9801      0.00000
    463       8.9995      0.00000
    464       9.0102      0.00000
    465       9.0229      0.00000
    466       9.0403      0.00000
    467       9.0715      0.00000
    468       9.0917      0.00000
    469       9.1012      0.00000
    470       9.1222      0.00000
    471       9.1487      0.00000
    472       9.1566      0.00000
    473       9.1830      0.00000
    474       9.2001      0.00000
    475       9.2078      0.00000
    476       9.2184      0.00000
    477       9.2277      0.00000
    478       9.2565      0.00000
    479       9.2598      0.00000
    480       9.2723      0.00000
    481       9.3004      0.00000
    482       9.3119      0.00000
    483       9.3222      0.00000
    484       9.3350      0.00000
    485       9.3647      0.00000
    486       9.3777      0.00000
    487       9.3935      0.00000
    488       9.4038      0.00000
    489       9.4111      0.00000
    490       9.4128      0.00000
    491       9.4309      0.00000
    492       9.4391      0.00000
    493       9.4648      0.00000
    494       9.4681      0.00000
    495       9.5029      0.00000
    496       9.5159      0.00000
    497       9.5264      0.00000
    498       9.5391      0.00000
    499       9.5553      0.00000
    500       9.5678      0.00000
    501       9.5760      0.00000
    502       9.6003      0.00000
    503       9.6052      0.00000
    504       9.6153      0.00000
    505       9.6212      0.00000
    506       9.6394      0.00000
    507       9.6515      0.00000
    508       9.6612      0.00000
    509       9.6733      0.00000
    510       9.6900      0.00000
    511       9.6982      0.00000
    512       9.7068      0.00000
    513       9.7112      0.00000
    514       9.7316      0.00000
    515       9.7690      0.00000
    516       9.7864      0.00000
    517       9.8050      0.00000
    518       9.8142      0.00000
    519       9.8322      0.00000
    520       9.8488      0.00000
    521       9.8514      0.00000
    522       9.8839      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4064      2.00000
      2     -36.2641      2.00000
      3     -36.2390      2.00000
      4     -36.1972      2.00000
      5     -36.1680      2.00000
      6     -36.1269      2.00000
      7     -36.1165      2.00000
      8     -35.9679      2.00000
      9     -35.8988      2.00000
     10     -35.8953      2.00000
     11     -35.8564      2.00000
     12     -35.8085      2.00000
     13     -35.7812      2.00000
     14     -35.7576      2.00000
     15     -35.7574      2.00000
     16     -35.7354      2.00000
     17     -35.7154      2.00000
     18     -35.7147      2.00000
     19     -35.6912      2.00000
     20     -35.6904      2.00000
     21     -35.6535      2.00000
     22     -35.5415      2.00000
     23     -35.5336      2.00000
     24     -35.5282      2.00000
     25     -35.5273      2.00000
     26     -35.4964      2.00000
     27     -35.4945      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4291      2.00000
     31     -18.9317      2.00000
     32     -18.6703      2.00000
     33     -18.5834      2.00000
     34     -18.4141      2.00000
     35     -18.3745      2.00000
     36     -18.3353      2.00000
     37     -18.3210      2.00000
     38     -18.2629      2.00000
     39     -18.2327      2.00000
     40     -18.2036      2.00000
     41     -18.1215      2.00000
     42     -18.1004      2.00000
     43     -18.0442      2.00000
     44     -18.0280      2.00000
     45     -18.0126      2.00000
     46     -17.9923      2.00000
     47     -17.9812      2.00000
     48     -17.9166      2.00000
     49     -17.8485      2.00000
     50     -17.6462      2.00000
     51     -17.6279      2.00000
     52     -17.5803      2.00000
     53     -17.5235      2.00000
     54     -17.4816      2.00000
     55     -17.4554      2.00000
     56     -17.4429      2.00000
     57     -17.4244      2.00000
     58     -17.3963      2.00000
     59     -17.3660      2.00000
     60     -17.3449      2.00000
     61     -17.3237      2.00000
     62     -17.3048      2.00000
     63     -17.2687      2.00000
     64     -17.2373      2.00000
     65     -17.2330      2.00000
     66     -17.2278      2.00000
     67     -17.2145      2.00000
     68     -17.1986      2.00000
     69     -17.1906      2.00000
     70     -17.1732      2.00000
     71     -17.1695      2.00000
     72     -17.1339      2.00000
     73     -17.1200      2.00000
     74     -17.1027      2.00000
     75     -17.0850      2.00000
     76     -17.0678      2.00000
     77     -17.0622      2.00000
     78     -17.0429      2.00000
     79     -17.0366      2.00000
     80     -17.0331      2.00000
     81     -17.0173      2.00000
     82     -17.0127      2.00000
     83     -17.0023      2.00000
     84     -16.9917      2.00000
     85     -16.9815      2.00000
     86     -16.9719      2.00000
     87     -16.9665      2.00000
     88     -16.9643      2.00000
     89     -16.9510      2.00000
     90     -16.9380      2.00000
     91     -16.9230      2.00000
     92     -16.9200      2.00000
     93     -16.8891      2.00000
     94     -16.8877      2.00000
     95     -16.8750      2.00000
     96     -16.8677      2.00000
     97     -16.8549      2.00000
     98     -16.8455      2.00000
     99     -16.8420      2.00000
    100     -16.8262      2.00000
    101     -16.8206      2.00000
    102     -16.8140      2.00000
    103     -16.7943      2.00000
    104     -16.7915      2.00000
    105     -16.7865      2.00000
    106     -16.7794      2.00000
    107     -16.7681      2.00000
    108     -16.7588      2.00000
    109     -16.7524      2.00000
    110     -16.7396      2.00000
    111     -16.7373      2.00000
    112     -16.7244      2.00000
    113     -16.7085      2.00000
    114     -16.6974      2.00000
    115     -16.6944      2.00000
    116     -16.6900      2.00000
    117     -16.6790      2.00000
    118     -16.6616      2.00000
    119     -16.6493      2.00000
    120     -16.6361      2.00000
    121     -16.6249      2.00000
    122     -16.6155      2.00000
    123     -16.5954      2.00000
    124     -16.5912      2.00000
    125     -16.5775      2.00000
    126     -16.5690      2.00000
    127     -16.5659      2.00000
    128     -16.5522      2.00000
    129     -16.5463      2.00000
    130     -16.5395      2.00000
    131     -16.5276      2.00000
    132     -16.4890      2.00000
    133     -16.4668      2.00000
    134     -16.4373      2.00000
    135     -16.4296      2.00000
    136     -16.4001      2.00000
    137     -16.3943      2.00000
    138     -16.3649      2.00000
    139     -16.3355      2.00000
    140     -15.7961      2.00000
    141     -15.7310      2.00000
    142     -15.7284      2.00000
    143     -15.6666      2.00000
    144     -15.5845      2.00000
    145     -15.5305      2.00000
    146     -15.5232      2.00000
    147     -15.5027      2.00000
    148     -15.4292      2.00000
    149     -15.4103      2.00000
    150     -15.3959      2.00000
    151     -15.3891      2.00000
    152     -15.3776      2.00000
    153     -15.3488      2.00000
    154     -15.3316      2.00000
    155     -15.3170      2.00000
    156     -15.2910      2.00000
    157     -15.2689      2.00000
    158     -15.2410      2.00000
    159     -15.2225      2.00000
    160     -15.2190      2.00000
    161     -15.1951      2.00000
    162     -15.1943      2.00000
    163     -15.1799      2.00000
    164     -15.1778      2.00000
    165     -15.1726      2.00000
    166     -15.1641      2.00000
    167     -15.1555      2.00000
    168     -15.1354      2.00000
    169     -15.1094      2.00000
    170     -15.0967      2.00000
    171     -15.0790      2.00000
    172     -15.0667      2.00000
    173     -15.0484      2.00000
    174     -15.0400      2.00000
    175     -15.0250      2.00000
    176     -15.0034      2.00000
    177     -14.9975      2.00000
    178     -14.9883      2.00000
    179     -14.9736      2.00000
    180     -14.9567      2.00000
    181     -14.9339      2.00000
    182     -14.9239      2.00000
    183     -14.9085      2.00000
    184     -14.8946      2.00000
    185     -14.8889      2.00000
    186     -14.8654      2.00000
    187     -14.8532      2.00000
    188     -14.8402      2.00000
    189     -14.8272      2.00000
    190     -14.8011      2.00000
    191     -14.7875      2.00000
    192     -14.7647      2.00000
    193     -14.7573      2.00000
    194     -14.7290      2.00000
    195     -14.7167      2.00000
    196     -14.5498      2.00000
    197     -14.5290      2.00000
    198     -14.4543      2.00000
    199      -6.5198      2.00000
    200      -5.4334      2.00000
    201      -5.3220      2.00000
    202      -5.2966      2.00000
    203      -5.0930      2.00000
    204      -5.0727      2.00000
    205      -4.9947      2.00000
    206      -4.9607      2.00000
    207      -4.9560      2.00000
    208      -4.9335      2.00000
    209      -4.8805      2.00000
    210      -4.7994      2.00000
    211      -4.7894      2.00000
    212      -4.7476      2.00000
    213      -4.6994      2.00000
    214      -4.6728      2.00000
    215      -4.6652      2.00000
    216      -4.6025      2.00000
    217      -4.5338      2.00000
    218      -3.6997      2.00000
    219      -3.5068      2.00000
    220      -3.3967      2.00000
    221      -3.2751      2.00000
    222      -3.2461      2.00000
    223      -3.1755      2.00000
    224      -3.1416      2.00000
    225      -3.0899      2.00000
    226      -3.0763      2.00000
    227      -3.0435      2.00000
    228      -3.0102      2.00000
    229      -2.9840      2.00000
    230      -2.9823      2.00000
    231      -2.9653      2.00000
    232      -2.9567      2.00000
    233      -2.9147      2.00000
    234      -2.8966      2.00000
    235      -2.8684      2.00000
    236      -2.8254      2.00000
    237      -2.8011      2.00000
    238      -2.7919      2.00000
    239      -2.7647      2.00000
    240      -2.7344      2.00000
    241      -2.7281      2.00000
    242      -2.7242      2.00000
    243      -2.7172      2.00000
    244      -2.7020      2.00000
    245      -2.6949      2.00000
    246      -2.6842      2.00000
    247      -2.6531      2.00000
    248      -2.6440      2.00000
    249      -2.6195      2.00000
    250      -2.5904      2.00000
    251      -2.5898      2.00000
    252      -2.5620      2.00000
    253      -2.5554      2.00000
    254      -2.5394      2.00000
    255      -2.5124      2.00000
    256      -2.4957      2.00000
    257      -2.4747      2.00000
    258      -2.4430      2.00000
    259      -2.4290      2.00000
    260      -2.3903      2.00000
    261      -2.3854      2.00000
    262      -2.3736      2.00000
    263      -2.3392      2.00000
    264      -2.3304      2.00000
    265      -2.2999      2.00000
    266      -2.2781      2.00000
    267      -2.2417      2.00000
    268      -2.2146      2.00000
    269      -2.2035      2.00000
    270      -2.1783      2.00000
    271      -2.1747      2.00000
    272      -2.1409      2.00000
    273      -2.1205      2.00000
    274      -2.0837      2.00000
    275      -2.0258      2.00000
    276      -1.9422      2.00000
    277      -1.6302      2.00000
    278      -1.5240      2.00000
    279      -1.2146      2.00000
    280      -1.1581      2.00000
    281      -1.0995      2.00000
    282      -1.0807      2.00000
    283      -0.9982      2.00000
    284      -0.9787      2.00000
    285      -0.9462      2.00000
    286      -0.8878      2.00000
    287      -0.8547      2.00000
    288      -0.8376      2.00000
    289      -0.7976      2.00000
    290      -0.7864      2.00000
    291      -0.7610      2.00000
    292      -0.7385      2.00000
    293      -0.7306      2.00000
    294      -0.7256      2.00000
    295      -0.6887      2.00000
    296      -0.6710      2.00000
    297      -0.6570      2.00000
    298      -0.6490      2.00000
    299      -0.6310      2.00000
    300      -0.6193      2.00000
    301      -0.5943      2.00000
    302      -0.5636      2.00000
    303      -0.5482      2.00000
    304      -0.5403      2.00000
    305      -0.5342      2.00000
    306      -0.4943      2.00000
    307      -0.4778      2.00000
    308      -0.4556      2.00000
    309      -0.4496      2.00000
    310      -0.4223      2.00000
    311      -0.3906      2.00000
    312      -0.3891      2.00000
    313      -0.3792      2.00000
    314      -0.3610      2.00000
    315      -0.3390      2.00000
    316      -0.3217      2.00000
    317      -0.3080      2.00000
    318      -0.2977      2.00000
    319      -0.2849      2.00000
    320      -0.2732      2.00000
    321      -0.2653      2.00000
    322      -0.2452      2.00000
    323      -0.2333      2.00000
    324      -0.2257      2.00000
    325      -0.2081      2.00000
    326      -0.2060      2.00000
    327      -0.1754      2.00000
    328      -0.1573      2.00000
    329      -0.1510      2.00000
    330      -0.1385      2.00000
    331      -0.1148      2.00000
    332      -0.1069      2.00000
    333      -0.0803      2.00000
    334      -0.0684      2.00000
    335      -0.0374      2.00000
    336      -0.0120      2.00000
    337      -0.0037      2.00000
    338       0.0140      2.00000
    339       0.0278      2.00000
    340       0.0473      2.00000
    341       0.0666      2.00000
    342       0.0737      2.00000
    343       0.0764      2.00000
    344       0.1378      2.00000
    345       0.1574      2.00000
    346       0.1627      2.00000
    347       0.1995      2.00000
    348       0.2125      2.00000
    349       0.2288      2.00000
    350       0.2472      2.00000
    351       0.2552      2.00000
    352       0.2787      2.00000
    353       0.3095      2.00000
    354       0.3353      2.00000
    355       0.3405      2.00000
    356       0.3869      2.00000
    357       0.4060      2.00000
    358       0.4309      2.00000
    359       0.4506      2.00000
    360       0.4823      2.00000
    361       0.4908      2.00000
    362       0.5181      2.00000
    363       0.5509      2.00000
    364       0.5623      2.00000
    365       0.6489      2.00000
    366       0.6830      2.00000
    367       0.6967      2.00000
    368       0.7119      2.00000
    369       0.7257      2.00000
    370       0.7720      2.00000
    371       0.8543      2.00000
    372       0.8771      2.00000
    373       0.9152      2.00000
    374       0.9405      2.00000
    375       0.9703      2.00000
    376       1.0007      2.00000
    377       1.0326      2.00000
    378       1.0517      2.00000
    379       1.0678      2.00000
    380       1.0979      2.00000
    381       1.1109      2.00000
    382       1.1282      2.00000
    383       1.1487      2.00000
    384       1.1600      2.00000
    385       1.1783      2.00000
    386       1.2102      2.00000
    387       1.2284      2.00000
    388       1.2450      2.00000
    389       1.2496      2.00000
    390       1.2573      2.00000
    391       1.2698      2.00000
    392       1.2896      2.00000
    393       1.3037      2.00000
    394       1.3323      2.00000
    395       1.3352      2.00000
    396       1.3467      2.00000
    397       1.3736      2.00000
    398       1.3821      2.00000
    399       1.3984      2.00000
    400       1.4120      2.00000
    401       1.4184      2.00000
    402       1.4346      2.00000
    403       1.4429      2.00000
    404       1.4560      2.00000
    405       1.4687      2.00000
    406       1.4839      2.00000
    407       1.4941      2.00000
    408       1.5041      2.00000
    409       1.5201      2.00000
    410       1.5312      2.00000
    411       1.5562      2.00000
    412       1.5807      2.00000
    413       1.5899      2.00000
    414       1.6143      2.00000
    415       1.6180      2.00000
    416       1.6247      2.00000
    417       1.6421      2.00000
    418       1.6687      2.00000
    419       1.6884      2.00000
    420       1.7080      2.00000
    421       1.7230      2.00000
    422       1.7462      2.00000
    423       1.7602      2.00000
    424       1.7875      2.00000
    425       1.8041      2.00000
    426       1.8182      2.00000
    427       1.8342      2.00000
    428       1.8793      2.00000
    429       1.9326      2.00000
    430       1.9668      2.00000
    431       1.9930      2.00000
    432       2.0457      2.00000
    433       7.2815      0.00000
    434       7.8705      0.00000
    435       8.0186      0.00000
    436       8.0776      0.00000
    437       8.1074      0.00000
    438       8.1238      0.00000
    439       8.2768      0.00000
    440       8.3678      0.00000
    441       8.3722      0.00000
    442       8.4422      0.00000
    443       8.4640      0.00000
    444       8.5060      0.00000
    445       8.5246      0.00000
    446       8.5735      0.00000
    447       8.6226      0.00000
    448       8.6434      0.00000
    449       8.6681      0.00000
    450       8.6990      0.00000
    451       8.7466      0.00000
    452       8.7471      0.00000
    453       8.7571      0.00000
    454       8.7910      0.00000
    455       8.8199      0.00000
    456       8.8419      0.00000
    457       8.8816      0.00000
    458       8.8916      0.00000
    459       8.9091      0.00000
    460       8.9266      0.00000
    461       8.9403      0.00000
    462       8.9487      0.00000
    463       8.9757      0.00000
    464       9.0111      0.00000
    465       9.0320      0.00000
    466       9.0374      0.00000
    467       9.0633      0.00000
    468       9.0840      0.00000
    469       9.0975      0.00000
    470       9.1116      0.00000
    471       9.1360      0.00000
    472       9.1475      0.00000
    473       9.1612      0.00000
    474       9.1758      0.00000
    475       9.1947      0.00000
    476       9.2130      0.00000
    477       9.2262      0.00000
    478       9.2390      0.00000
    479       9.2677      0.00000
    480       9.2796      0.00000
    481       9.2980      0.00000
    482       9.3170      0.00000
    483       9.3236      0.00000
    484       9.3380      0.00000
    485       9.3554      0.00000
    486       9.3664      0.00000
    487       9.3748      0.00000
    488       9.3794      0.00000
    489       9.4022      0.00000
    490       9.4228      0.00000
    491       9.4397      0.00000
    492       9.4466      0.00000
    493       9.4581      0.00000
    494       9.4904      0.00000
    495       9.5099      0.00000
    496       9.5162      0.00000
    497       9.5314      0.00000
    498       9.5475      0.00000
    499       9.5538      0.00000
    500       9.5599      0.00000
    501       9.5780      0.00000
    502       9.5944      0.00000
    503       9.6003      0.00000
    504       9.6055      0.00000
    505       9.6260      0.00000
    506       9.6370      0.00000
    507       9.6482      0.00000
    508       9.6524      0.00000
    509       9.6776      0.00000
    510       9.6897      0.00000
    511       9.6977      0.00000
    512       9.7182      0.00000
    513       9.7194      0.00000
    514       9.7457      0.00000
    515       9.7520      0.00000
    516       9.7603      0.00000
    517       9.8104      0.00000
    518       9.8271      0.00000
    519       9.8411      0.00000
    520       9.8529      0.00000
    521       9.8633      0.00000
    522       9.8794      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4064      2.00000
      2     -36.2641      2.00000
      3     -36.2390      2.00000
      4     -36.1972      2.00000
      5     -36.1680      2.00000
      6     -36.1269      2.00000
      7     -36.1165      2.00000
      8     -35.9679      2.00000
      9     -35.8988      2.00000
     10     -35.8953      2.00000
     11     -35.8564      2.00000
     12     -35.8085      2.00000
     13     -35.7812      2.00000
     14     -35.7576      2.00000
     15     -35.7574      2.00000
     16     -35.7354      2.00000
     17     -35.7154      2.00000
     18     -35.7147      2.00000
     19     -35.6912      2.00000
     20     -35.6904      2.00000
     21     -35.6535      2.00000
     22     -35.5415      2.00000
     23     -35.5336      2.00000
     24     -35.5282      2.00000
     25     -35.5273      2.00000
     26     -35.4964      2.00000
     27     -35.4945      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4291      2.00000
     31     -18.9207      2.00000
     32     -18.6658      2.00000
     33     -18.5988      2.00000
     34     -18.4192      2.00000
     35     -18.3818      2.00000
     36     -18.3453      2.00000
     37     -18.2916      2.00000
     38     -18.2818      2.00000
     39     -18.2286      2.00000
     40     -18.2108      2.00000
     41     -18.1214      2.00000
     42     -18.0982      2.00000
     43     -18.0369      2.00000
     44     -18.0343      2.00000
     45     -18.0172      2.00000
     46     -17.9998      2.00000
     47     -17.9793      2.00000
     48     -17.9096      2.00000
     49     -17.8491      2.00000
     50     -17.6747      2.00000
     51     -17.5820      2.00000
     52     -17.5474      2.00000
     53     -17.5242      2.00000
     54     -17.5078      2.00000
     55     -17.4721      2.00000
     56     -17.4294      2.00000
     57     -17.4035      2.00000
     58     -17.3858      2.00000
     59     -17.3567      2.00000
     60     -17.3430      2.00000
     61     -17.3365      2.00000
     62     -17.3126      2.00000
     63     -17.2927      2.00000
     64     -17.2440      2.00000
     65     -17.2232      2.00000
     66     -17.2168      2.00000
     67     -17.2112      2.00000
     68     -17.1935      2.00000
     69     -17.1818      2.00000
     70     -17.1804      2.00000
     71     -17.1671      2.00000
     72     -17.1444      2.00000
     73     -17.1310      2.00000
     74     -17.1115      2.00000
     75     -17.0944      2.00000
     76     -17.0806      2.00000
     77     -17.0645      2.00000
     78     -17.0435      2.00000
     79     -17.0367      2.00000
     80     -17.0266      2.00000
     81     -17.0198      2.00000
     82     -17.0116      2.00000
     83     -16.9984      2.00000
     84     -16.9848      2.00000
     85     -16.9764      2.00000
     86     -16.9683      2.00000
     87     -16.9586      2.00000
     88     -16.9557      2.00000
     89     -16.9501      2.00000
     90     -16.9367      2.00000
     91     -16.9234      2.00000
     92     -16.9199      2.00000
     93     -16.9021      2.00000
     94     -16.8955      2.00000
     95     -16.8856      2.00000
     96     -16.8675      2.00000
     97     -16.8610      2.00000
     98     -16.8474      2.00000
     99     -16.8366      2.00000
    100     -16.8275      2.00000
    101     -16.8193      2.00000
    102     -16.8115      2.00000
    103     -16.7933      2.00000
    104     -16.7848      2.00000
    105     -16.7833      2.00000
    106     -16.7757      2.00000
    107     -16.7671      2.00000
    108     -16.7656      2.00000
    109     -16.7432      2.00000
    110     -16.7369      2.00000
    111     -16.7287      2.00000
    112     -16.7242      2.00000
    113     -16.7081      2.00000
    114     -16.7006      2.00000
    115     -16.6978      2.00000
    116     -16.6831      2.00000
    117     -16.6745      2.00000
    118     -16.6722      2.00000
    119     -16.6514      2.00000
    120     -16.6408      2.00000
    121     -16.6224      2.00000
    122     -16.6159      2.00000
    123     -16.5977      2.00000
    124     -16.5898      2.00000
    125     -16.5837      2.00000
    126     -16.5713      2.00000
    127     -16.5647      2.00000
    128     -16.5520      2.00000
    129     -16.5432      2.00000
    130     -16.5416      2.00000
    131     -16.5301      2.00000
    132     -16.4856      2.00000
    133     -16.4665      2.00000
    134     -16.4334      2.00000
    135     -16.4302      2.00000
    136     -16.3989      2.00000
    137     -16.3970      2.00000
    138     -16.3651      2.00000
    139     -16.3353      2.00000
    140     -15.8156      2.00000
    141     -15.7295      2.00000
    142     -15.7119      2.00000
    143     -15.6568      2.00000
    144     -15.5892      2.00000
    145     -15.5298      2.00000
    146     -15.5223      2.00000
    147     -15.4872      2.00000
    148     -15.4514      2.00000
    149     -15.4121      2.00000
    150     -15.4053      2.00000
    151     -15.3851      2.00000
    152     -15.3555      2.00000
    153     -15.3397      2.00000
    154     -15.3342      2.00000
    155     -15.3220      2.00000
    156     -15.2943      2.00000
    157     -15.2767      2.00000
    158     -15.2408      2.00000
    159     -15.2195      2.00000
    160     -15.2091      2.00000
    161     -15.2082      2.00000
    162     -15.1951      2.00000
    163     -15.1902      2.00000
    164     -15.1715      2.00000
    165     -15.1695      2.00000
    166     -15.1657      2.00000
    167     -15.1589      2.00000
    168     -15.1309      2.00000
    169     -15.1052      2.00000
    170     -15.0935      2.00000
    171     -15.0816      2.00000
    172     -15.0704      2.00000
    173     -15.0458      2.00000
    174     -15.0422      2.00000
    175     -15.0270      2.00000
    176     -15.0064      2.00000
    177     -14.9959      2.00000
    178     -14.9840      2.00000
    179     -14.9779      2.00000
    180     -14.9572      2.00000
    181     -14.9346      2.00000
    182     -14.9204      2.00000
    183     -14.9125      2.00000
    184     -14.8903      2.00000
    185     -14.8867      2.00000
    186     -14.8636      2.00000
    187     -14.8560      2.00000
    188     -14.8430      2.00000
    189     -14.8226      2.00000
    190     -14.8051      2.00000
    191     -14.7903      2.00000
    192     -14.7658      2.00000
    193     -14.7558      2.00000
    194     -14.7287      2.00000
    195     -14.7183      2.00000
    196     -14.5492      2.00000
    197     -14.5285      2.00000
    198     -14.4547      2.00000
    199      -6.5172      2.00000
    200      -5.4389      2.00000
    201      -5.3615      2.00000
    202      -5.2437      2.00000
    203      -5.0871      2.00000
    204      -5.0783      2.00000
    205      -4.9895      2.00000
    206      -4.9681      2.00000
    207      -4.9639      2.00000
    208      -4.9336      2.00000
    209      -4.8778      2.00000
    210      -4.7974      2.00000
    211      -4.7896      2.00000
    212      -4.7503      2.00000
    213      -4.7072      2.00000
    214      -4.6737      2.00000
    215      -4.6593      2.00000
    216      -4.5982      2.00000
    217      -4.5344      2.00000
    218      -3.6962      2.00000
    219      -3.4656      2.00000
    220      -3.3949      2.00000
    221      -3.2726      2.00000
    222      -3.2430      2.00000
    223      -3.1505      2.00000
    224      -3.1125      2.00000
    225      -3.0953      2.00000
    226      -3.0788      2.00000
    227      -3.0665      2.00000
    228      -3.0178      2.00000
    229      -2.9985      2.00000
    230      -2.9805      2.00000
    231      -2.9574      2.00000
    232      -2.9440      2.00000
    233      -2.9200      2.00000
    234      -2.9003      2.00000
    235      -2.8644      2.00000
    236      -2.8338      2.00000
    237      -2.8155      2.00000
    238      -2.7921      2.00000
    239      -2.7676      2.00000
    240      -2.7497      2.00000
    241      -2.7423      2.00000
    242      -2.7378      2.00000
    243      -2.7207      2.00000
    244      -2.7038      2.00000
    245      -2.6940      2.00000
    246      -2.6658      2.00000
    247      -2.6631      2.00000
    248      -2.6325      2.00000
    249      -2.6196      2.00000
    250      -2.5926      2.00000
    251      -2.5762      2.00000
    252      -2.5719      2.00000
    253      -2.5558      2.00000
    254      -2.5537      2.00000
    255      -2.5096      2.00000
    256      -2.4952      2.00000
    257      -2.4743      2.00000
    258      -2.4407      2.00000
    259      -2.4113      2.00000
    260      -2.3980      2.00000
    261      -2.3954      2.00000
    262      -2.3779      2.00000
    263      -2.3425      2.00000
    264      -2.3327      2.00000
    265      -2.3028      2.00000
    266      -2.2789      2.00000
    267      -2.2561      2.00000
    268      -2.2227      2.00000
    269      -2.2032      2.00000
    270      -2.1868      2.00000
    271      -2.1783      2.00000
    272      -2.1449      2.00000
    273      -2.1189      2.00000
    274      -2.0782      2.00000
    275      -2.0183      2.00000
    276      -1.9422      2.00000
    277      -1.6321      2.00000
    278      -1.5836      2.00000
    279      -1.2242      2.00000
    280      -1.1343      2.00000
    281      -1.0734      2.00000
    282      -1.0383      2.00000
    283      -1.0031      2.00000
    284      -0.9740      2.00000
    285      -0.9545      2.00000
    286      -0.8846      2.00000
    287      -0.8692      2.00000
    288      -0.8148      2.00000
    289      -0.8110      2.00000
    290      -0.7839      2.00000
    291      -0.7665      2.00000
    292      -0.7583      2.00000
    293      -0.7203      2.00000
    294      -0.7106      2.00000
    295      -0.7001      2.00000
    296      -0.6848      2.00000
    297      -0.6738      2.00000
    298      -0.6469      2.00000
    299      -0.6302      2.00000
    300      -0.6213      2.00000
    301      -0.6104      2.00000
    302      -0.5572      2.00000
    303      -0.5466      2.00000
    304      -0.5384      2.00000
    305      -0.5234      2.00000
    306      -0.4919      2.00000
    307      -0.4669      2.00000
    308      -0.4538      2.00000
    309      -0.4373      2.00000
    310      -0.4271      2.00000
    311      -0.3831      2.00000
    312      -0.3767      2.00000
    313      -0.3716      2.00000
    314      -0.3525      2.00000
    315      -0.3436      2.00000
    316      -0.3166      2.00000
    317      -0.3092      2.00000
    318      -0.2987      2.00000
    319      -0.2880      2.00000
    320      -0.2787      2.00000
    321      -0.2663      2.00000
    322      -0.2409      2.00000
    323      -0.2311      2.00000
    324      -0.2207      2.00000
    325      -0.2103      2.00000
    326      -0.2046      2.00000
    327      -0.1802      2.00000
    328      -0.1672      2.00000
    329      -0.1408      2.00000
    330      -0.1282      2.00000
    331      -0.1234      2.00000
    332      -0.1179      2.00000
    333      -0.0883      2.00000
    334      -0.0680      2.00000
    335      -0.0514      2.00000
    336      -0.0140      2.00000
    337       0.0071      2.00000
    338       0.0136      2.00000
    339       0.0342      2.00000
    340       0.0460      2.00000
    341       0.0725      2.00000
    342       0.0857      2.00000
    343       0.0918      2.00000
    344       0.1248      2.00000
    345       0.1554      2.00000
    346       0.1728      2.00000
    347       0.1978      2.00000
    348       0.2155      2.00000
    349       0.2227      2.00000
    350       0.2460      2.00000
    351       0.2525      2.00000
    352       0.2802      2.00000
    353       0.3059      2.00000
    354       0.3366      2.00000
    355       0.3508      2.00000
    356       0.3840      2.00000
    357       0.4085      2.00000
    358       0.4230      2.00000
    359       0.4527      2.00000
    360       0.4783      2.00000
    361       0.4944      2.00000
    362       0.5263      2.00000
    363       0.5514      2.00000
    364       0.5561      2.00000
    365       0.6503      2.00000
    366       0.6694      2.00000
    367       0.6808      2.00000
    368       0.7083      2.00000
    369       0.7242      2.00000
    370       0.8368      2.00000
    371       0.8559      2.00000
    372       0.8732      2.00000
    373       0.9187      2.00000
    374       0.9421      2.00000
    375       0.9589      2.00000
    376       1.0002      2.00000
    377       1.0221      2.00000
    378       1.0443      2.00000
    379       1.0538      2.00000
    380       1.0829      2.00000
    381       1.0935      2.00000
    382       1.1073      2.00000
    383       1.1531      2.00000
    384       1.1741      2.00000
    385       1.1991      2.00000
    386       1.2150      2.00000
    387       1.2246      2.00000
    388       1.2438      2.00000
    389       1.2513      2.00000
    390       1.2599      2.00000
    391       1.2707      2.00000
    392       1.2839      2.00000
    393       1.3004      2.00000
    394       1.3293      2.00000
    395       1.3400      2.00000
    396       1.3476      2.00000
    397       1.3718      2.00000
    398       1.3927      2.00000
    399       1.3990      2.00000
    400       1.4094      2.00000
    401       1.4190      2.00000
    402       1.4297      2.00000
    403       1.4356      2.00000
    404       1.4643      2.00000
    405       1.4737      2.00000
    406       1.4808      2.00000
    407       1.5094      2.00000
    408       1.5115      2.00000
    409       1.5237      2.00000
    410       1.5376      2.00000
    411       1.5573      2.00000
    412       1.5728      2.00000
    413       1.5989      2.00000
    414       1.6087      2.00000
    415       1.6156      2.00000
    416       1.6235      2.00000
    417       1.6471      2.00000
    418       1.6611      2.00000
    419       1.6932      2.00000
    420       1.7038      2.00000
    421       1.7149      2.00000
    422       1.7362      2.00000
    423       1.7666      2.00000
    424       1.7820      2.00000
    425       1.8033      2.00000
    426       1.8173      2.00000
    427       1.8389      2.00000
    428       1.8759      2.00000
    429       1.9353      2.00000
    430       1.9677      2.00000
    431       1.9924      2.00000
    432       2.0453      2.00000
    433       7.2227      0.00000
    434       7.9322      0.00000
    435       7.9927      0.00000
    436       8.0653      0.00000
    437       8.0904      0.00000
    438       8.1360      0.00000
    439       8.2691      0.00000
    440       8.3298      0.00000
    441       8.3920      0.00000
    442       8.4683      0.00000
    443       8.4896      0.00000
    444       8.5189      0.00000
    445       8.5650      0.00000
    446       8.5944      0.00000
    447       8.6049      0.00000
    448       8.6239      0.00000
    449       8.6617      0.00000
    450       8.6877      0.00000
    451       8.7111      0.00000
    452       8.7310      0.00000
    453       8.7528      0.00000
    454       8.8057      0.00000
    455       8.8202      0.00000
    456       8.8468      0.00000
    457       8.8544      0.00000
    458       8.8820      0.00000
    459       8.8944      0.00000
    460       8.9424      0.00000
    461       8.9654      0.00000
    462       8.9777      0.00000
    463       8.9994      0.00000
    464       9.0131      0.00000
    465       9.0266      0.00000
    466       9.0472      0.00000
    467       9.0520      0.00000
    468       9.0901      0.00000
    469       9.1041      0.00000
    470       9.1277      0.00000
    471       9.1411      0.00000
    472       9.1592      0.00000
    473       9.1873      0.00000
    474       9.1927      0.00000
    475       9.2165      0.00000
    476       9.2228      0.00000
    477       9.2311      0.00000
    478       9.2411      0.00000
    479       9.2454      0.00000
    480       9.2686      0.00000
    481       9.2867      0.00000
    482       9.3000      0.00000
    483       9.3280      0.00000
    484       9.3437      0.00000
    485       9.3610      0.00000
    486       9.3636      0.00000
    487       9.3666      0.00000
    488       9.3944      0.00000
    489       9.3990      0.00000
    490       9.4125      0.00000
    491       9.4184      0.00000
    492       9.4319      0.00000
    493       9.4692      0.00000
    494       9.4733      0.00000
    495       9.5005      0.00000
    496       9.5205      0.00000
    497       9.5396      0.00000
    498       9.5428      0.00000
    499       9.5675      0.00000
    500       9.5747      0.00000
    501       9.5833      0.00000
    502       9.5904      0.00000
    503       9.6025      0.00000
    504       9.6138      0.00000
    505       9.6296      0.00000
    506       9.6464      0.00000
    507       9.6575      0.00000
    508       9.6717      0.00000
    509       9.6886      0.00000
    510       9.6999      0.00000
    511       9.7045      0.00000
    512       9.7144      0.00000
    513       9.7244      0.00000
    514       9.7458      0.00000
    515       9.7559      0.00000
    516       9.7843      0.00000
    517       9.8031      0.00000
    518       9.8085      0.00000
    519       9.8284      0.00000
    520       9.8470      0.00000
    521       9.8690      0.00000
    522       9.8703      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.043   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.035  -0.027 -12.145   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16947.85912-16761.32175-15832.56155    17.97020    -7.88568   -55.42262
  Hartree  5564.26439  5657.96276  6094.68137     9.85540     4.03667   -25.48599
  E(xc)   -4053.99044 -4053.29902 -4048.99325     0.15288    -0.25344    -0.12947
  Local   -1895.92112 -2158.60723 -3456.78702   -22.46452    -5.29454    74.23241
  n-local -2183.62855 -2183.10656 -2199.92369     0.75070     0.97859    -0.63125
  augment  1164.21367  1163.24448  1164.76884    -0.47598     0.42860     0.53182
  Kinetic 15140.41392 15120.71762 15066.10588    -9.63609     7.00254     6.68155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.60377   -50.50621   -48.80594    -3.84741    -0.98725    -0.22355
  in kB     -47.52831   -49.38866   -47.72601    -3.76228    -0.96541    -0.21861
  external pressure =      -48.21 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.362E+01 0.100E+03   -.113E+03 0.601E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.149E-03 -.196E-03 -.111E-04
   0.972E+02 0.259E+01 0.998E+02   -.117E+03 0.512E+01 -.126E+03   0.203E+02 -.771E+01 0.264E+02   0.308E-04 -.645E-04 0.683E-03
   0.106E+03 0.789E+01 0.896E+02   -.124E+03 0.226E+01 -.115E+03   0.178E+02 -.102E+02 0.257E+02   -.548E-03 -.398E-03 -.883E-03
   -.884E+02 0.442E+01 -.966E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.608E-04 -.153E-03 0.567E-03
   -.112E+03 0.389E+01 -.105E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.919E+01 -.275E+02   0.486E-03 0.362E-03 -.541E-03
   -.894E+02 -.146E+01 -.100E+03   0.106E+03 -.907E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   -.248E-04 -.816E-04 -.187E-03
   -.502E+02 0.787E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.862E+00 0.199E+02 0.265E+02   0.929E-04 -.832E-05 -.224E-04
   -.559E+02 0.764E+02 0.100E+03   0.598E+02 -.971E+02 -.127E+03   -.400E+01 0.207E+02 0.270E+02   -.596E-04 0.116E-03 0.855E-03
   -.618E+02 0.897E+02 0.844E+02   0.620E+02 -.110E+03 -.109E+03   -.221E+00 0.203E+02 0.249E+02   0.398E-03 -.102E-03 -.100E-02
   0.401E+02 -.730E+02 -.973E+02   -.388E+02 0.927E+02 0.124E+03   -.130E+01 -.196E+02 -.265E+02   -.332E-03 -.295E-04 0.595E-03
   0.677E+02 -.871E+02 -.105E+03   -.703E+02 0.108E+03 0.132E+03   0.261E+01 -.206E+02 -.276E+02   -.326E-03 0.512E-03 -.502E-03
   0.452E+02 -.748E+02 -.101E+03   -.447E+02 0.945E+02 0.128E+03   -.513E+00 -.197E+02 -.274E+02   -.496E-04 0.775E-05 -.148E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.990E+01 0.269E+02   0.259E-04 0.414E-04 -.411E-04
   -.357E+02 -.827E+02 0.989E+02   0.526E+02 0.918E+02 -.127E+03   -.168E+02 -.913E+01 0.278E+02   0.202E-03 0.116E-03 0.587E-03
   -.435E+02 -.921E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.877E+01 0.262E+02   0.106E-03 0.152E-04 -.803E-03
   0.400E+02 0.688E+02 -.106E+03   -.570E+02 -.764E+02 0.133E+03   0.170E+02 0.759E+01 -.274E+02   -.198E-03 -.780E-04 0.687E-03
   0.546E+02 0.687E+02 -.102E+03   -.726E+02 -.764E+02 0.131E+03   0.180E+02 0.774E+01 -.282E+02   -.151E-03 0.575E-03 -.270E-03
   0.413E+02 0.765E+02 -.102E+03   -.586E+02 -.854E+02 0.130E+03   0.173E+02 0.882E+01 -.279E+02   -.757E-04 0.136E-03 -.157E-03
   -.913E+02 -.487E+01 0.101E+03   0.108E+03 -.435E+01 -.128E+03   -.172E+02 0.921E+01 0.273E+02   -.922E-04 -.198E-03 0.143E-03
   -.998E+02 -.336E+00 0.986E+02   0.116E+03 -.924E+01 -.127E+03   -.164E+02 0.957E+01 0.288E+02   0.569E-05 0.235E-03 0.636E-03
   -.917E+02 -.616E+00 0.103E+03   0.109E+03 -.902E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   -.367E-04 -.113E-03 -.709E-03
   0.855E+02 0.493E+00 -.102E+03   -.102E+03 0.101E+02 0.130E+03   0.161E+02 -.106E+02 -.274E+02   -.301E-04 -.358E-03 0.103E-03
   0.873E+02 0.274E+00 -.898E+02   -.102E+03 0.106E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.600E-03 -.489E-03 0.970E-03
   0.848E+02 0.564E+01 -.101E+03   -.101E+03 0.428E+01 0.129E+03   0.164E+02 -.993E+01 -.281E+02   -.139E-03 -.241E-03 -.797E-03
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.952E-01 -.200E+02 0.272E+02   -.345E-04 0.999E-04 0.166E-03
   0.586E+02 -.801E+02 0.100E+03   -.585E+02 0.996E+02 -.129E+03   -.115E+00 -.196E+02 0.283E+02   -.140E-03 0.197E-03 0.637E-03
   0.496E+02 -.788E+02 0.104E+03   -.495E+02 0.984E+02 -.130E+03   -.739E-01 -.196E+02 0.266E+02   -.146E-04 0.102E-03 -.688E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.178E-04 0.321E-04 0.725E-04
   -.474E+02 0.806E+02 -.840E+02   0.441E+02 -.999E+02 0.110E+03   0.332E+01 0.194E+02 -.256E+02   0.538E-03 -.192E-03 0.714E-03
   -.497E+02 0.761E+02 -.100E+03   0.491E+02 -.960E+02 0.128E+03   0.601E+00 0.199E+02 -.281E+02   0.758E-05 -.849E-05 -.954E-03
   0.425E+02 0.838E+02 0.101E+03   -.594E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.708E-04 0.349E-04 0.285E-03
   0.517E+02 0.621E+02 0.106E+03   -.673E+02 -.724E+02 -.132E+03   0.156E+02 0.102E+02 0.258E+02   -.166E-03 -.504E-03 0.788E-03
   0.459E+02 0.806E+02 0.992E+02   -.632E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.506E-05 -.135E-03 -.658E-03
   -.445E+02 -.763E+02 -.101E+03   0.622E+02 0.855E+02 0.127E+03   -.176E+02 -.923E+01 -.269E+02   0.672E-05 0.233E-03 0.774E-04
   -.498E+02 -.766E+02 -.103E+03   0.679E+02 0.858E+02 0.129E+03   -.181E+02 -.923E+01 -.253E+02   0.513E-03 -.302E-03 0.745E-03
   -.410E+02 -.832E+02 -.981E+02   0.585E+02 0.940E+02 0.126E+03   -.175E+02 -.108E+02 -.277E+02   0.103E-03 0.540E-03 -.865E-03
   -.651E+02 -.237E+02 -.197E+01   0.908E+02 0.428E+02 0.233E+01   -.258E+02 -.191E+02 -.360E+00   -.467E-04 0.156E-03 0.691E-04
   -.746E+02 -.258E+02 -.929E+01   0.100E+03 0.450E+02 0.108E+02   -.259E+02 -.192E+02 -.146E+01   0.737E-04 -.201E-03 0.933E-03
   -.654E+02 -.249E+02 0.231E+00   0.915E+02 0.439E+02 0.158E+00   -.261E+02 -.189E+02 -.382E+00   -.116E-03 -.341E-04 -.102E-02
   0.618E+02 0.246E+02 0.288E+01   -.877E+02 -.434E+02 -.334E+01   0.259E+02 0.188E+02 0.462E+00   0.980E-04 0.156E-03 0.416E-03
   0.762E+02 0.206E+02 0.132E+01   -.100E+03 -.420E+02 -.173E+01   0.238E+02 0.214E+02 0.396E+00   0.550E-03 0.541E-04 -.848E-04
   0.643E+02 0.228E+02 0.235E+01   -.900E+02 -.419E+02 -.232E+01   0.257E+02 0.191E+02 -.339E-01   -.262E-04 0.159E-03 -.415E-03
   0.523E+02 -.410E+02 -.204E+01   -.819E+02 0.537E+02 0.219E+01   0.295E+02 -.127E+02 -.153E+00   -.896E-04 -.323E-04 0.315E-04
   0.531E+02 -.349E+02 -.607E+01   -.824E+02 0.487E+02 0.581E+01   0.293E+02 -.138E+02 0.254E+00   -.224E-03 -.199E-03 0.659E-03
   0.509E+02 -.487E+02 0.364E+01   -.802E+02 0.617E+02 -.316E+01   0.293E+02 -.130E+02 -.486E+00   -.443E-04 -.211E-03 -.989E-03
   -.521E+02 0.472E+02 0.246E+01   0.813E+02 -.599E+02 -.295E+01   -.292E+02 0.128E+02 0.493E+00   -.232E-04 -.885E-04 0.312E-03
   -.610E+02 0.150E+02 0.414E+01   0.918E+02 -.257E+02 -.450E+01   -.308E+02 0.107E+02 0.370E+00   -.529E-03 -.202E-03 0.187E-03
   -.522E+02 0.425E+02 0.233E+01   0.816E+02 -.553E+02 -.240E+01   -.294E+02 0.128E+02 0.697E-01   -.657E-04 -.156E-03 -.373E-03
   0.112E+02 0.664E+02 0.349E+01   -.748E+01 -.982E+02 -.381E+01   -.376E+01 0.318E+02 0.318E+00   -.144E-03 -.825E-04 0.879E-04
   0.724E+01 0.694E+02 0.383E+01   -.246E+01 -.101E+03 -.439E+01   -.477E+01 0.317E+02 0.551E+00   -.105E-03 0.615E-04 0.826E-03
   0.961E+01 0.707E+02 0.809E+01   -.586E+01 -.103E+03 -.844E+01   -.375E+01 0.319E+02 0.347E+00   -.278E-03 0.101E-03 -.115E-02
   -.879E+01 -.703E+02 -.827E+01   0.532E+01 0.102E+03 0.912E+01   0.346E+01 -.321E+02 -.850E+00   -.799E-04 0.202E-04 0.371E-03
   0.112E+02 -.587E+02 -.389E+01   -.183E+02 0.901E+02 0.408E+01   0.710E+01 -.314E+02 -.194E+00   0.144E-03 0.246E-04 0.757E-04
   -.108E+02 -.659E+02 -.272E+01   0.705E+01 0.977E+02 0.330E+01   0.376E+01 -.318E+02 -.570E+00   -.407E-04 -.988E-05 -.302E-03
   -.859E+02 0.131E+02 0.471E+01   0.114E+03 0.165E+01 -.569E+01   -.285E+02 -.148E+02 0.977E+00   0.280E-04 -.154E-03 0.518E-04
   -.826E+02 0.483E+01 0.214E+02   0.110E+03 0.109E+02 -.250E+02   -.279E+02 -.157E+02 0.362E+01   -.667E-04 -.306E-03 0.970E-03
   -.872E+02 0.165E+02 0.348E+01   0.116E+03 -.154E+01 -.398E+01   -.285E+02 -.150E+02 0.500E+00   0.294E-04 -.151E-03 -.950E-03
   0.856E+02 -.135E+02 -.332E+01   -.114E+03 -.123E+01 0.312E+01   0.287E+02 0.148E+02 0.203E+00   -.660E-05 -.920E-04 0.327E-03
   0.643E+02 0.102E+02 -.175E+02   -.905E+02 -.268E+02 0.194E+02   0.263E+02 0.166E+02 -.187E+01   -.434E-03 -.149E-03 0.131E-03
   0.852E+02 -.122E+02 0.279E+01   -.114E+03 -.262E+01 -.300E+01   0.285E+02 0.148E+02 0.222E+00   -.278E-04 -.454E-04 -.264E-03
   0.321E+02 -.807E+02 0.505E+01   -.592E+02 0.980E+02 -.608E+01   0.270E+02 -.172E+02 0.103E+01   0.935E-04 0.124E-03 0.748E-04
   0.327E+02 -.756E+02 0.694E+01   -.599E+02 0.926E+02 -.976E+01   0.272E+02 -.170E+02 0.283E+01   0.147E-03 0.177E-03 0.979E-03
   0.322E+02 -.867E+02 0.486E+01   -.594E+02 0.104E+03 -.547E+01   0.273E+02 -.175E+02 0.620E+00   0.173E-03 0.330E-04 -.856E-03
   -.337E+02 0.833E+02 -.211E+01   0.608E+02 -.101E+03 0.168E+01   -.272E+02 0.176E+02 0.430E+00   -.881E-04 0.917E-04 0.416E-03
   -.547E+02 0.531E+02 -.236E+01   0.827E+02 -.667E+02 0.328E+01   -.280E+02 0.136E+02 -.923E+00   0.734E-04 0.584E-05 -.557E-04
   -.319E+02 0.800E+02 0.605E+00   0.590E+02 -.973E+02 -.571E+00   -.270E+02 0.172E+02 -.327E-01   -.282E-04 0.490E-04 -.268E-03
   0.552E+02 0.674E+02 -.237E+01   -.566E+02 -.994E+02 0.228E+01   0.140E+01 0.320E+02 0.939E-01   -.553E-04 0.745E-04 0.596E-04
   0.673E+02 0.701E+02 -.951E+01   -.701E+02 -.102E+03 0.999E+01   0.281E+01 0.322E+02 -.479E+00   -.216E-03 -.190E-04 0.669E-03
   0.558E+02 0.639E+02 -.453E+01   -.572E+02 -.959E+02 0.580E+01   0.142E+01 0.321E+02 -.126E+01   -.137E-03 -.976E-04 -.667E-03
   -.519E+02 -.670E+02 0.100E+02   0.532E+02 0.989E+02 -.121E+02   -.139E+01 -.319E+02 0.211E+01   -.111E-03 -.145E-05 0.188E-03
   -.432E+02 -.664E+02 0.178E+02   0.433E+02 0.981E+02 -.214E+02   -.993E-01 -.316E+02 0.357E+01   -.376E-04 -.730E-03 -.174E-03
   -.546E+02 -.686E+02 0.825E+01   0.560E+02 0.101E+03 -.925E+01   -.141E+01 -.321E+02 0.997E+00   -.320E-04 -.375E-04 -.406E-03
   -.114E+00 0.226E+00 0.306E+02   0.289E+00 0.199E+00 -.635E+02   -.177E+00 -.426E+00 0.329E+02   0.328E-04 -.138E-03 0.106E-03
   -.927E+01 -.191E+02 0.176E+02   0.150E+02 0.319E+02 -.474E+02   -.574E+01 -.128E+02 0.299E+02   0.924E-03 0.146E-02 -.145E-02
   0.227E+01 0.349E+01 0.498E+02   -.223E+01 -.310E+01 -.827E+02   -.403E-01 -.392E+00 0.328E+02   0.194E-03 0.969E-05 -.124E-02
   -.359E+00 -.887E+00 0.288E+02   0.970E+00 0.220E+01 -.615E+02   -.615E+00 -.131E+01 0.327E+02   0.404E-04 -.179E-03 0.368E-03
   0.388E+02 0.861E+02 -.368E+01   -.511E+02 -.121E+03 -.121E+02   0.124E+02 0.348E+02 0.157E+02   0.662E-03 0.121E-02 0.114E-03
   0.257E+00 0.234E+00 0.342E+02   -.252E+00 0.747E-01 -.671E+02   -.572E-02 -.309E+00 0.329E+02   0.872E-04 -.539E-04 -.268E-03
   0.106E+03 0.454E+02 0.319E+01   -.104E+03 -.463E+02 -.312E+01   -.190E+01 0.823E+00 -.750E-01   -.207E-03 -.112E-03 -.117E-03
   0.984E+02 0.322E+02 -.155E+02   -.965E+02 -.330E+02 0.147E+02   -.193E+01 0.844E+00 0.770E+00   -.595E-03 -.449E-03 0.241E-02
   0.113E+03 0.485E+02 0.192E+02   -.111E+03 -.493E+02 -.183E+02   -.183E+01 0.805E+00 -.831E+00   -.469E-03 -.148E-03 -.246E-02
   -.107E+03 -.478E+02 -.300E+01   0.105E+03 0.486E+02 0.256E+01   0.198E+01 -.767E+00 0.439E+00   0.541E-04 0.264E-03 0.860E-03
   -.111E+03 -.674E+02 -.769E+01   0.109E+03 0.664E+02 0.777E+01   0.274E+01 0.100E+01 -.987E-01   0.105E-02 0.103E-02 0.146E-03
   -.107E+03 -.466E+02 0.161E+02   0.105E+03 0.474E+02 -.155E+02   0.201E+01 -.781E+00 -.545E+00   -.266E-04 0.133E-03 -.915E-03
   -.965E+02 0.696E+02 0.439E+01   0.962E+02 -.675E+02 -.434E+01   0.343E+00 -.209E+01 -.463E-01   0.125E-04 -.133E-03 0.203E-03
   -.914E+02 0.620E+02 -.164E+02   0.913E+02 -.603E+02 0.153E+02   0.195E+00 -.175E+01 0.116E+01   0.427E-05 -.525E-04 0.130E-02
   -.985E+02 0.794E+02 0.270E+02   0.984E+02 -.773E+02 -.262E+02   0.111E+00 -.206E+01 -.809E+00   0.179E-03 -.542E-04 -.190E-02
   0.899E+02 -.721E+02 -.392E+00   -.896E+02 0.700E+02 0.190E+00   -.263E+00 0.212E+01 0.200E+00   -.304E-03 -.406E-03 0.766E-03
   0.111E+03 -.380E+02 -.531E+01   -.108E+03 0.361E+02 0.549E+01   -.250E+01 0.184E+01 -.183E+00   -.937E-03 -.461E-03 -.114E-03
   0.954E+02 -.698E+02 0.116E+02   -.951E+02 0.677E+02 -.111E+02   -.325E+00 0.212E+01 -.507E+00   -.135E-03 -.256E-03 -.902E-03
   -.109E+02 -.118E+03 0.540E+01   0.931E+01 0.117E+03 -.529E+01   0.162E+01 0.135E+01 -.109E+00   0.240E-03 0.157E-03 0.277E-03
   -.456E+01 -.111E+03 -.155E+02   0.323E+01 0.109E+03 0.148E+02   0.130E+01 0.146E+01 0.782E+00   0.689E-03 0.709E-04 0.153E-02
   -.756E+01 -.120E+03 0.323E+02   0.591E+01 0.119E+03 -.314E+02   0.164E+01 0.121E+01 -.938E+00   0.350E-03 0.555E-03 -.230E-02
   0.143E+02 0.112E+03 -.531E+01   -.126E+02 -.110E+03 0.487E+01   -.169E+01 -.129E+01 0.435E+00   0.161E-03 0.538E-04 0.824E-03
   -.436E+02 0.110E+03 -.492E+01   0.426E+02 -.107E+03 0.486E+01   0.104E+01 -.293E+01 0.545E-01   0.152E-02 -.945E-04 0.289E-03
   0.117E+02 0.117E+03 0.115E+02   -.100E+02 -.116E+03 -.110E+02   -.163E+01 -.131E+01 -.476E+00   0.312E-03 0.931E-04 -.551E-03
   0.403E+01 0.739E+01 -.681E+02   -.379E+01 -.731E+01 0.676E+02   -.248E+00 -.868E-01 0.481E+00   -.196E-03 -.130E-03 0.162E-02
   -.135E+02 -.302E+01 -.316E+02   0.132E+02 0.287E+01 0.325E+02   0.378E+00 0.125E+00 -.927E+00   -.907E-03 0.193E-03 -.110E-02
   0.232E+01 0.416E+00 -.468E+02   -.226E+01 -.413E+00 0.472E+02   -.668E-01 -.833E-02 -.399E+00   -.173E-03 -.563E-04 -.125E-03
   0.170E+01 0.145E+02 0.370E+02   -.157E+01 -.142E+02 -.378E+02   -.127E+00 -.331E+00 0.773E+00   0.317E-03 0.151E-03 0.125E-02
   0.333E+01 -.914E+01 0.676E+02   -.364E+01 0.918E+01 -.666E+02   0.309E+00 -.329E-01 -.962E+00   0.219E-03 -.489E-03 -.117E-02
   -.104E+01 -.636E+00 0.570E+02   0.104E+01 0.637E+00 -.569E+02   0.343E-02 0.135E-03 -.125E+00   0.710E-04 -.938E-04 -.574E-04
   0.462E+01 0.432E+00 -.610E+02   -.448E+01 -.449E+00 0.608E+02   -.138E+00 0.115E-01 0.202E+00   0.949E-04 -.856E-04 0.313E-03
   0.978E+01 -.198E+02 -.631E+02   -.101E+02 0.195E+02 0.623E+02   0.274E+00 0.272E+00 0.761E+00   0.351E-03 -.271E-03 0.135E-02
   0.379E+01 -.169E+01 -.381E+02   -.373E+01 0.167E+01 0.390E+02   -.582E-01 0.784E-02 -.873E+00   -.973E-04 -.118E-03 -.158E-02
   -.552E+01 0.398E+01 0.439E+02   0.547E+01 -.394E+01 -.444E+02   0.448E-01 -.408E-01 0.456E+00   -.235E-03 -.425E-04 0.305E-03
   -.116E+02 0.244E+02 0.310E+02   0.116E+02 -.242E+02 -.319E+02   -.287E-01 -.112E+00 0.968E+00   -.100E-02 0.780E-05 0.912E-03
   -.463E+01 -.150E+01 0.703E+02   0.450E+01 0.153E+01 -.697E+02   0.128E+00 -.236E-01 -.569E+00   -.114E-03 -.930E-04 -.166E-02
   0.103E+02 0.412E+02 0.163E+01   -.114E+02 -.404E+02 -.147E+01   0.102E+01 -.738E+00 -.167E+00   0.144E-04 -.120E-03 0.114E-03
   0.104E+02 0.363E+02 0.676E+01   -.115E+02 -.356E+02 -.673E+01   0.110E+01 -.612E+00 -.478E-01   -.382E-03 -.210E-03 0.121E-02
   0.852E+01 0.452E+02 0.123E+01   -.952E+01 -.444E+02 -.800E+00   0.999E+00 -.795E+00 -.418E+00   -.174E-03 -.361E-04 -.892E-03
   -.671E+01 -.431E+02 -.161E+00   0.769E+01 0.423E+02 -.763E-02   -.982E+00 0.852E+00 0.160E+00   0.169E-03 0.767E-04 0.425E-03
   -.195E+02 -.311E+02 -.551E+01   0.213E+02 0.300E+02 0.540E+01   -.183E+01 0.107E+01 0.126E+00   -.305E-03 0.162E-03 0.423E-04
   -.986E+01 -.409E+02 0.279E+01   0.109E+02 0.402E+02 -.238E+01   -.102E+01 0.807E+00 -.402E+00   -.909E-05 -.844E-04 -.504E-03
   -.411E+02 -.129E+02 0.153E+01   0.409E+02 0.117E+02 -.139E+01   0.156E+00 0.127E+01 -.142E+00   0.251E-03 0.212E-03 -.399E-04
   -.422E+02 -.150E+02 0.264E+01   0.420E+02 0.137E+02 -.310E+01   0.208E+00 0.127E+01 0.440E+00   0.323E-03 0.530E-03 0.101E-02
   -.442E+02 -.137E+02 0.285E+00   0.439E+02 0.125E+02 0.381E+00   0.298E+00 0.111E+01 -.648E+00   0.506E-03 0.150E-03 -.136E-02
   0.404E+02 0.141E+02 0.977E+00   -.402E+02 -.128E+02 -.955E+00   -.270E+00 -.126E+01 -.273E-01   0.367E-03 0.393E-03 0.329E-03
   0.482E+02 -.988E+00 -.133E+01   -.482E+02 0.313E+01 0.142E+01   -.489E-01 -.216E+01 -.915E-01   0.398E-03 0.738E-03 0.323E-03
   0.411E+02 0.125E+02 0.233E+01   -.409E+02 -.112E+02 -.200E+01   -.189E+00 -.133E+01 -.328E+00   0.285E-03 0.276E-03 -.324E-03
   0.314E+02 -.282E+02 -.164E+00   -.303E+02 0.287E+02 0.330E+00   -.112E+01 -.525E+00 -.174E+00   0.304E-04 0.261E-03 0.107E-03
   0.321E+02 -.273E+02 -.709E+01   -.313E+02 0.275E+02 0.671E+01   -.722E+00 -.278E+00 0.362E+00   0.297E-03 0.959E-03 0.805E-03
   0.315E+02 -.351E+02 0.400E+01   -.303E+02 0.355E+02 -.334E+01   -.114E+01 -.443E+00 -.651E+00   -.939E-04 0.314E-03 -.592E-03
   -.300E+02 0.279E+02 0.932E+00   0.288E+02 -.285E+02 -.108E+01   0.126E+01 0.582E+00 0.130E+00   -.667E-04 0.164E-03 0.703E-03
   -.181E+02 0.963E+01 0.868E+01   0.178E+02 -.104E+02 -.697E+01   0.348E+00 0.757E+00 -.170E+01   -.100E-02 -.121E-02 0.358E-03
   -.319E+02 0.287E+02 0.262E+01   0.307E+02 -.291E+02 -.217E+01   0.121E+01 0.448E+00 -.444E+00   -.193E-03 0.120E-03 -.427E-03
   0.121E+01 0.216E+01 -.743E+02   -.137E+01 -.244E+01 0.822E+02   0.150E+00 0.284E+00 -.784E+01   0.132E-04 -.333E-04 0.173E-03
   -.160E+01 -.884E+01 -.755E+02   0.235E+01 0.113E+02 0.831E+02   -.759E+00 -.248E+01 -.765E+01   0.154E-04 -.629E-04 -.583E-03
   -.462E-01 0.436E+00 -.751E+02   0.477E-01 -.502E+00 0.830E+02   -.365E-02 0.612E-01 -.785E+01   0.132E-04 -.586E-05 -.421E-04
   0.347E+00 0.868E+00 -.752E+02   -.395E+00 -.962E+00 0.831E+02   0.455E-01 0.917E-01 -.786E+01   0.884E-05 -.311E-04 0.456E-04
   -.843E+01 -.177E+02 0.375E+02   0.102E+02 0.226E+02 -.414E+02   -.176E+01 -.475E+01 0.394E+01   -.962E-04 -.329E-03 0.336E-03
   0.301E+00 0.127E+01 -.734E+02   -.324E+00 -.141E+01 0.813E+02   0.217E-01 0.138E+00 -.784E+01   0.256E-04 -.941E-05 -.176E-03
   0.956E+01 0.202E+02 -.700E+02   -.108E+02 -.230E+02 0.770E+02   0.136E+01 0.298E+01 -.710E+01   0.180E-04 -.941E-04 0.583E-03
 -----------------------------------------------------------------------------------------------
   -.377E+01 -.138E+02 -.132E+03   0.197E-12 0.913E-12 -.711E-13   0.377E+01 0.138E+02 0.132E+03   0.267E-03 0.159E-02 -.142E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84345      0.70539      0.43007        -0.001621     -0.002781      0.003954
      2.71661      0.62356      7.39274         0.018334      0.005319     -0.004453
      2.84757      0.68413     14.24953        -0.005715     -0.005208     -0.000876
      1.89916      7.53865      6.37971         0.001598     -0.008396      0.003474
      2.06929      7.56663     13.26613         0.012895      0.002442     -0.007254
      1.89826      7.55711     20.20885         0.004149     -0.004328      0.001431
      7.57006      2.12675      0.44421        -0.000459      0.000027      0.003819
      7.68121      2.09093      7.40652        -0.012704      0.003736     -0.003540
      7.48575      2.13000     14.27741         0.000255      0.002979      0.002998
     -2.67454      6.12825      6.35838        -0.011210      0.000781      0.008618
     -2.86942      6.22396     13.23443        -0.013972     -0.003488     -0.008366
     -2.71790      6.14303     20.19480        -0.003685      0.000410      0.001156
      3.95155      5.46254      0.42167        -0.003863     -0.006227      0.001245
      3.94227      5.37118      7.32525        -0.009174     -0.010683      0.003227
      3.92758      5.35642     14.20733        -0.006030     -0.015745     -0.014904
      0.83764      2.93269      6.42335        -0.006207      0.000528     -0.001874
      0.77587      2.75486     13.35594         0.011351      0.055983      0.014761
      0.83779      2.89819     20.22716        -0.003063      0.004232      0.003605
      1.93109      7.61783      3.88472        -0.006386     -0.006279     -0.000758
      1.94791      7.55357     10.77771         0.004933     -0.004740     -0.008141
      1.92326      7.58983     17.70728        -0.003308     -0.004649     -0.002752
      2.93106      0.73748      2.93224        -0.001144     -0.003564      0.003319
      3.01645      0.72627      9.88097        -0.003657     -0.010235     -0.002912
      2.90358      0.68670     16.75136         0.007601     -0.010525     -0.007966
     -2.71245      6.15930      3.85862        -0.001614     -0.003189      0.003558
     -2.74132      6.17212     10.74786        -0.008576      0.001416     -0.010420
     -2.73653      6.15072     17.69193         0.001029      0.002553     -0.004462
      7.46677      2.16788      2.94340        -0.003069     -0.003209      0.003580
      7.34572      2.19060      9.88052         0.008096     -0.012568     -0.003379
      7.45717      2.15886     16.77595        -0.002804      0.003971     -0.005502
      0.83119      2.73903      3.92293        -0.001714     -0.002453     -0.001572
      0.75298      2.43674     10.91124         0.005109     -0.000606      0.008346
      0.81883      2.80661     17.72887        -0.003861     -0.006109     -0.001345
      3.96801      5.43548      2.92356        -0.000240      0.003800      0.001491
      3.96730      5.41550      9.83677         0.001473     -0.017810      0.002489
      3.95108      5.45433     16.71803        -0.007687      0.012316     -0.020408
     -0.83226      4.03993      1.69813         0.000351      0.001633      0.002651
     -0.83497      4.02739      8.69647         0.010853     -0.003690     -0.000621
     -0.86257      4.02589     15.51017         0.005523      0.011599      0.006412
      5.63650      4.26620      5.10125         0.003049      0.000924     -0.000913
      5.66377      4.20632     12.00093         0.010450     -0.008835     -0.005426
      5.62238      4.25596     18.94032         0.005034      0.007150     -0.002944
      1.72049      5.54182      1.68251        -0.005004     -0.002155     -0.000452
      1.72042      5.56256      8.59864        -0.010702     -0.007129      0.000423
      1.70768      5.51000     15.48056        -0.015153     -0.002255     -0.005341
      3.06690      2.74600      5.14991        -0.007733      0.002636     -0.003126
      3.02917      2.63893     12.07396         0.006997     -0.000110      0.005636
      3.06826      2.75327     18.95066        -0.010711      0.000138      0.002142
     -0.84850      7.01027      1.65852        -0.001182     -0.006917     -0.001325
     -0.82099      7.00145      8.57053         0.005255     -0.013258     -0.007355
     -0.86154      6.97221     15.46325         0.001841     -0.017992     -0.006481
      5.67233      1.30675      5.17334        -0.001780     -0.014649     -0.000886
      5.66461      1.24742     12.06755         0.000647     -0.012405     -0.000147
      5.64493      1.28570     18.96840         0.001423     -0.012761      0.004201
      5.03962      1.04874      1.62057        -0.002758     -0.004120     -0.000813
      5.00054      1.06426      8.41970         0.004732     -0.006812      0.007956
      5.02884      1.01358     15.45396        -0.004909     -0.009106     -0.004482
     -0.24330      7.27401      5.11872        -0.006042     -0.008329      0.001891
     -0.13655      7.18209     12.11828         0.002741     -0.009176      0.005166
     -0.24355      7.24665     18.93630        -0.003407     -0.006211      0.005250
      6.16055      3.85095      1.62829        -0.000368     -0.002250      0.001749
      6.16394      3.84387      8.45895         0.001373     -0.003491      0.009534
      6.12993      3.85675     15.48035        -0.001019     -0.002353      0.005127
     -1.35265      4.42908      5.09055        -0.001104     -0.001125      0.004902
     -1.37453      4.54475     12.07765         0.000815      0.002241     -0.006222
     -1.36904      4.44332     18.93447         0.001320     -0.001701      0.000559
      3.16369      3.41994      1.66581        -0.001502     -0.000197      0.004340
      3.09229      3.39417      8.63376        -0.004472     -0.007928     -0.005112
      3.14621      3.38448     15.52987         0.001405     -0.000110      0.012494
      1.62194      4.86538      5.04960        -0.004163      0.003544     -0.006924
      1.53713      4.68335     11.91375         0.018805      0.020359     -0.028985
      1.62905      4.87729     18.90744        -0.000714      0.001697     -0.004753
      0.01273      0.01309      1.90540        -0.001500     -0.001653     -0.001515
      4.72251      8.18607      8.80991        -0.013338     -0.028558      0.078881
      4.76819      8.27648     15.74395         0.001000      0.000512      0.006843
      0.00643     -0.00828      5.37736        -0.004290     -0.003306      0.002714
      9.61492      0.16016     12.04966         0.013258      0.049479     -0.021372
      0.00584      0.01078     19.16722        -0.000659     -0.000768     -0.004085
      1.20455      2.08365      1.67410        -0.000319     -0.002671     -0.000551
      1.12788      1.99979      8.55155         0.006211      0.011038     -0.017303
      1.20325      2.04968     15.57752         0.003642     -0.000898      0.003256
      3.57679      6.20338      5.09155        -0.001260     -0.005405     -0.002362
      3.51663      6.03481     12.02807         0.012471      0.007494     -0.012628
      3.58552      6.20706     18.95283         0.001778     -0.003356     -0.001639
      7.17118      0.01444      1.66061        -0.001418     -0.001465      0.000237
      7.11363      0.00663      8.51572         0.006325     -0.008079     -0.001845
      7.16854      0.00336     15.53295        -0.000079     -0.000227      0.003255
      2.38894      0.01142      5.09151        -0.003003     -0.002718     -0.000408
      2.64846     -0.01538     12.03841         0.000511     -0.004989     -0.001328
      2.40067      0.00341     18.96371        -0.000426     -0.000410      0.002332
     -3.57210      6.21255      1.64975        -0.002597     -0.002296      0.000486
     -3.54122      6.18611      8.48236        -0.027714     -0.004224      0.002862
      5.96025      6.21578     15.50910        -0.001404     -0.002935      0.001697
     -1.19112      2.06311      5.10959        -0.003842     -0.002339     -0.001433
      7.97968      2.29415     12.06509        -0.016465     -0.003321      0.000976
     -1.19235      2.08286     18.97516        -0.002205     -0.001749      0.003320
      0.02989      5.49383      6.82606        -0.003940     -0.005205     -0.003538
      0.02727      5.44275     13.82220         0.006615     -0.019226     -0.003010
      0.01873      5.51350     20.69213        -0.000018     -0.005411      0.001461
      4.73721      2.85190      6.79135         0.001860     -0.010124     -0.001850
      4.73330      2.76977     13.80185        -0.001698      0.000428      0.004333
      4.77188      2.78457     20.66821        -0.001889      0.000916      0.001133
      4.80023      2.75072      3.38479        -0.001126     -0.005508      0.000672
      4.75684      2.71001     10.25145        -0.001854     -0.006159     -0.001947
      4.79275      2.73811     17.26314         0.000221     -0.009462      0.004343
     -0.00595      5.56190      3.36565        -0.004545     -0.000391     -0.001544
     -0.00757      5.59159     10.26946        -0.002289     -0.000044     -0.006312
     -0.01163      5.52881     17.23523        -0.000943      0.001535      0.002035
      3.68648      0.26817      1.65974        -0.001199      0.004572     -0.006159
      3.67278      0.25204      8.55259        -0.001398      0.013197     -0.011956
      3.67681      0.23166     15.48853        -0.003252      0.015609      0.009922
      1.11506      8.04404      5.13489        -0.002777      0.009059     -0.007917
      1.19799      7.99715     12.06017         0.003190      0.009339      0.010768
      1.10968      8.02676     18.96013        -0.001143      0.013260      0.004766
      7.51211      3.06833      1.67891        -0.008357     -0.003786     -0.003834
      7.50645      3.06241      8.59793        -0.011748     -0.017840     -0.010087
      7.47489      3.06656     15.52313        -0.020749     -0.017911      0.016458
     -2.69698      5.22295      5.09643        -0.016185     -0.010105     -0.005107
     -2.76049      5.27898     12.01434        -0.008071     -0.015779      0.003618
     -2.72063      5.22703     18.94426        -0.016254     -0.012655      0.002927
      3.16551      4.98257      1.67478         0.001368     -0.005929     -0.007726
      3.14498      4.95616      8.59318         0.004559     -0.021428     -0.014800
      3.15101      4.94604     15.49696         0.019211     -0.007537      0.009995
      1.61959      3.30492      5.13126         0.007340     -0.009431     -0.013295
      1.55862      3.12976     12.07154         0.015784      0.015604      0.009142
      1.62410      3.31623     18.95878         0.014940     -0.007225      0.003209
     -4.78834      8.22789      6.35512        -0.003419      0.000462     -0.006502
      0.16319      0.48548     12.97146        -0.011653     -0.025687      0.040582
      0.00623      0.00275     20.14615        -0.002140     -0.003959      0.004954
      0.00709      0.00125      2.88361        -0.002076     -0.002120      0.002026
      0.34798      0.94972     11.45806         0.044906      0.112200      0.059253
      4.76557      8.25978     16.72387        -0.001638     -0.004597     -0.006352
      4.55187      7.81066      9.69792         0.090746      0.199631     -0.068371
 -----------------------------------------------------------------------------------
    total drift:                                0.006166     -0.001557     -0.011927


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.65784580 eV

  energy  without entropy=     -941.65784580  energy(sigma->0) =     -941.65784580
 
 d Force = 0.3278582E-02[ 0.292E-02, 0.363E-02]  d Energy = 0.3284026E-02-0.544E-05
 d Force =-0.3174296E+00[-0.318E+00,-0.317E+00]  d Ewald  =-0.3174175E+00-0.121E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.60377     -3.84741     -0.22355
     -3.84741    -50.50621     -0.98725
     -0.22355     -0.98725    -48.80594
  FORCES: max atom, RMS     0.229699    0.028402
  FORCE total and by dimension    0.327548    0.199631
  Stress total and by dimension   85.597182   50.506207
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.518E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2406
 eigenvalue spectrum of G is  0.2159  0.2653


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61473.09 KBytes
  max/ min on nodes  :       5759.77       4787.32

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.99: real time   10.04


----------------------------------------- Iteration   76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.61
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  4482
 total energy-change (2. order) :-0.9663415E-03  (-0.2406339E-02)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8739130 magnetization 

 Broyden mixing:
  rms(total) = 0.60063E-02    rms(broyden)= 0.59924E-02
  rms(prec ) = 0.61235E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.04633673
  -Hartree energ DENC   =    -17317.03567482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.00788375
  PAW double counting   =    101776.69352718  -101772.94043469
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.40617738
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65881221 eV

  energy without entropy =     -941.65881221  energy(sigma->0) =     -941.65881221


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5230286E-04  (-0.7851919E-04)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8738702 magnetization 

 Broyden mixing:
  rms(total) = 0.25089E-02    rms(broyden)= 0.25029E-02
  rms(prec ) = 0.26372E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1197
  1.1197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.04633673
  -Hartree energ DENC   =    -17317.08175057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01135366
  PAW double counting   =    101776.11958859  -101772.36726374
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.36285620
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65886451 eV

  energy without entropy =     -941.65886451  energy(sigma->0) =     -941.65886451


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4217
 total energy-change (2. order) : 0.1245463E-04  (-0.3817466E-05)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8738195 magnetization 

 Broyden mixing:
  rms(total) = 0.13012E-02    rms(broyden)= 0.12997E-02
  rms(prec ) = 0.13702E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  1.0222  1.8124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.04633673
  -Hartree energ DENC   =    -17317.08779572
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01191916
  PAW double counting   =    101776.21388902  -101772.46209087
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.35683741
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65885206 eV

  energy without entropy =     -941.65885206  energy(sigma->0) =     -941.65885206


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.07

 eigenvalue-minimisations  :  3611
 total energy-change (2. order) : 0.2876841E-05  (-0.1176962E-05)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8738231 magnetization 

 Broyden mixing:
  rms(total) = 0.39636E-03    rms(broyden)= 0.39575E-03
  rms(prec ) = 0.42510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4600
  2.2992  1.0404  1.0404

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.04633673
  -Hartree energ DENC   =    -17317.08664135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01185667
  PAW double counting   =    101776.21026208  -101772.45863044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.35775989
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65884918 eV

  energy without entropy =     -941.65884918  energy(sigma->0) =     -941.65884918


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   76(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2766
 total energy-change (2. order) : 0.2915622E-06  (-0.1991725E-06)
 number of electron     863.9999983 magnetization 
 augmentation part      122.8738231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49541.04633673
  -Hartree energ DENC   =    -17317.08975146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01203911
  PAW double counting   =    101776.18454041  -101772.43298277
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.35475794
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.65884889 eV

  energy without entropy =     -941.65884889  energy(sigma->0) =     -941.65884889


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2390       2 -71.5475       3 -71.5852       4 -71.3434       5 -71.8519
       6 -71.2557       7 -71.2274       8 -71.5164       9 -71.6559      10 -71.3459
      11 -71.7627      12 -71.2551      13 -71.2379      14 -71.5109      15 -71.6372
      16 -71.3293      17 -71.8355      18 -71.2608      19 -71.2889      20 -71.8397
      21 -71.3400      22 -71.2118      23 -71.5992      24 -71.4664      25 -71.3177
      26 -71.7805      27 -71.3280      28 -71.2054      29 -71.6648      30 -71.4895
      31 -71.2866      32 -72.1514      33 -71.3598      34 -71.2095      35 -71.6089
      36 -71.4748      37 -71.4470      38 -71.8009      39 -71.7791      40 -71.5604
      41 -72.0939      42 -71.5322      43 -71.4454      44 -71.7377      45 -71.7970
      46 -71.5695      47 -72.0498      48 -71.5393      49 -71.4567      50 -71.7931
      51 -71.7537      52 -71.5308      53 -72.1546      54 -71.5316      55 -71.4332
      56 -71.7732      57 -71.7278      58 -71.5098      59 -72.1920      60 -71.5036
      61 -71.4225      62 -71.7663      63 -71.7394      64 -71.5214      65 -72.1135
      66 -71.5033      67 -71.4292      68 -71.7223      69 -71.7563      70 -71.5287
      71 -72.1595      72 -71.5116      73 -70.9036      74 -71.2650      75 -71.1880
      76 -70.9917      77 -74.0729      78 -70.9743      79 -44.3086      80 -44.7809
      81 -44.5198      82 -44.4170      83 -45.2889      84 -44.4053      85 -44.3071
      86 -44.5837      87 -44.5884      88 -44.4106      89 -44.9811      90 -44.3707
      91 -44.3056      92 -44.6276      93 -44.6119      94 -44.4059      95 -45.1152
      96 -44.3714      97 -44.8589      98 -45.0731      99 -44.6455     100 -44.6798
     101 -45.0523     102 -44.5748     103 -44.6753     104 -45.1314     105 -44.7874
     106 -44.5714     107 -44.9881     108 -44.7365     109 -86.2690     110 -86.6068
     111 -86.5663     112 -86.3549     113 -86.9313     114 -86.3431     115 -86.2631
     116 -86.6188     117 -86.5927     118 -86.3676     119 -86.8648     120 -86.3409
     121 -86.2660     122 -86.5847     123 -86.5977     124 -86.3659     125 -86.9952
     126 -86.3517     127 -35.7046     128 -37.8604     129 -35.6847     130 -35.6322
     131 -36.9474     132 -35.8690     133 -36.1037
 
 
 
 E-fermi :   2.2730     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4046      2.00000
      2     -36.2636      2.00000
      3     -36.2388      2.00000
      4     -36.1945      2.00000
      5     -36.1685      2.00000
      6     -36.1254      2.00000
      7     -36.1134      2.00000
      8     -35.9655      2.00000
      9     -35.9017      2.00000
     10     -35.8952      2.00000
     11     -35.8545      2.00000
     12     -35.8100      2.00000
     13     -35.7829      2.00000
     14     -35.7575      2.00000
     15     -35.7556      2.00000
     16     -35.7356      2.00000
     17     -35.7152      2.00000
     18     -35.7140      2.00000
     19     -35.6933      2.00000
     20     -35.6907      2.00000
     21     -35.6537      2.00000
     22     -35.5416      2.00000
     23     -35.5339      2.00000
     24     -35.5288      2.00000
     25     -35.5287      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4335      2.00000
     29     -35.4310      2.00000
     30     -35.4301      2.00000
     31     -18.9075      2.00000
     32     -18.6569      2.00000
     33     -18.5827      2.00000
     34     -18.4767      2.00000
     35     -18.3569      2.00000
     36     -18.3218      2.00000
     37     -18.3154      2.00000
     38     -18.2809      2.00000
     39     -18.2373      2.00000
     40     -18.2225      2.00000
     41     -18.0966      2.00000
     42     -18.0774      2.00000
     43     -18.0456      2.00000
     44     -18.0352      2.00000
     45     -18.0184      2.00000
     46     -18.0136      2.00000
     47     -17.9651      2.00000
     48     -17.8859      2.00000
     49     -17.8814      2.00000
     50     -17.6991      2.00000
     51     -17.6119      2.00000
     52     -17.5621      2.00000
     53     -17.5279      2.00000
     54     -17.5080      2.00000
     55     -17.4489      2.00000
     56     -17.4423      2.00000
     57     -17.4081      2.00000
     58     -17.3709      2.00000
     59     -17.3612      2.00000
     60     -17.3553      2.00000
     61     -17.3169      2.00000
     62     -17.2951      2.00000
     63     -17.2828      2.00000
     64     -17.2690      2.00000
     65     -17.2399      2.00000
     66     -17.2125      2.00000
     67     -17.2042      2.00000
     68     -17.1902      2.00000
     69     -17.1888      2.00000
     70     -17.1738      2.00000
     71     -17.1592      2.00000
     72     -17.1391      2.00000
     73     -17.1095      2.00000
     74     -17.0995      2.00000
     75     -17.0773      2.00000
     76     -17.0644      2.00000
     77     -17.0560      2.00000
     78     -17.0511      2.00000
     79     -17.0492      2.00000
     80     -17.0407      2.00000
     81     -17.0178      2.00000
     82     -17.0057      2.00000
     83     -17.0031      2.00000
     84     -16.9942      2.00000
     85     -16.9759      2.00000
     86     -16.9669      2.00000
     87     -16.9569      2.00000
     88     -16.9489      2.00000
     89     -16.9425      2.00000
     90     -16.9373      2.00000
     91     -16.9123      2.00000
     92     -16.9026      2.00000
     93     -16.8974      2.00000
     94     -16.8865      2.00000
     95     -16.8819      2.00000
     96     -16.8733      2.00000
     97     -16.8612      2.00000
     98     -16.8522      2.00000
     99     -16.8347      2.00000
    100     -16.8302      2.00000
    101     -16.8267      2.00000
    102     -16.8195      2.00000
    103     -16.8180      2.00000
    104     -16.7916      2.00000
    105     -16.7750      2.00000
    106     -16.7722      2.00000
    107     -16.7639      2.00000
    108     -16.7599      2.00000
    109     -16.7562      2.00000
    110     -16.7351      2.00000
    111     -16.7292      2.00000
    112     -16.7094      2.00000
    113     -16.6951      2.00000
    114     -16.6902      2.00000
    115     -16.6882      2.00000
    116     -16.6775      2.00000
    117     -16.6728      2.00000
    118     -16.6695      2.00000
    119     -16.6632      2.00000
    120     -16.6556      2.00000
    121     -16.6390      2.00000
    122     -16.6309      2.00000
    123     -16.6016      2.00000
    124     -16.5970      2.00000
    125     -16.5740      2.00000
    126     -16.5684      2.00000
    127     -16.5583      2.00000
    128     -16.5557      2.00000
    129     -16.5482      2.00000
    130     -16.5407      2.00000
    131     -16.5383      2.00000
    132     -16.4660      2.00000
    133     -16.4612      2.00000
    134     -16.4445      2.00000
    135     -16.4294      2.00000
    136     -16.4261      2.00000
    137     -16.3992      2.00000
    138     -16.3465      2.00000
    139     -16.3408      2.00000
    140     -15.8067      2.00000
    141     -15.7410      2.00000
    142     -15.7152      2.00000
    143     -15.6977      2.00000
    144     -15.5892      2.00000
    145     -15.5323      2.00000
    146     -15.5036      2.00000
    147     -15.4820      2.00000
    148     -15.4203      2.00000
    149     -15.4106      2.00000
    150     -15.3875      2.00000
    151     -15.3766      2.00000
    152     -15.3674      2.00000
    153     -15.3598      2.00000
    154     -15.3532      2.00000
    155     -15.3062      2.00000
    156     -15.2766      2.00000
    157     -15.2718      2.00000
    158     -15.2351      2.00000
    159     -15.2256      2.00000
    160     -15.2025      2.00000
    161     -15.1996      2.00000
    162     -15.1887      2.00000
    163     -15.1790      2.00000
    164     -15.1779      2.00000
    165     -15.1628      2.00000
    166     -15.1536      2.00000
    167     -15.1452      2.00000
    168     -15.1328      2.00000
    169     -15.1251      2.00000
    170     -15.0934      2.00000
    171     -15.0858      2.00000
    172     -15.0689      2.00000
    173     -15.0597      2.00000
    174     -15.0558      2.00000
    175     -15.0237      2.00000
    176     -14.9806      2.00000
    177     -14.9745      2.00000
    178     -14.9670      2.00000
    179     -14.9573      2.00000
    180     -14.9513      2.00000
    181     -14.9442      2.00000
    182     -14.9346      2.00000
    183     -14.9298      2.00000
    184     -14.9291      2.00000
    185     -14.8926      2.00000
    186     -14.8533      2.00000
    187     -14.8520      2.00000
    188     -14.8386      2.00000
    189     -14.8341      2.00000
    190     -14.8289      2.00000
    191     -14.8052      2.00000
    192     -14.7600      2.00000
    193     -14.7554      2.00000
    194     -14.7428      2.00000
    195     -14.7316      2.00000
    196     -14.5636      2.00000
    197     -14.5388      2.00000
    198     -14.4516      2.00000
    199      -6.5133      2.00000
    200      -5.5356      2.00000
    201      -5.2970      2.00000
    202      -5.2242      2.00000
    203      -5.1587      2.00000
    204      -5.1199      2.00000
    205      -4.9806      2.00000
    206      -4.9509      2.00000
    207      -4.9420      2.00000
    208      -4.9245      2.00000
    209      -4.9097      2.00000
    210      -4.8153      2.00000
    211      -4.7364      2.00000
    212      -4.7297      2.00000
    213      -4.6810      2.00000
    214      -4.6706      2.00000
    215      -4.6435      2.00000
    216      -4.5889      2.00000
    217      -4.5864      2.00000
    218      -3.6425      2.00000
    219      -3.3731      2.00000
    220      -3.3284      2.00000
    221      -3.2289      2.00000
    222      -3.1826      2.00000
    223      -3.0901      2.00000
    224      -3.0809      2.00000
    225      -3.0712      2.00000
    226      -3.0505      2.00000
    227      -3.0228      2.00000
    228      -3.0178      2.00000
    229      -2.9723      2.00000
    230      -2.9340      2.00000
    231      -2.9139      2.00000
    232      -2.8987      2.00000
    233      -2.8754      2.00000
    234      -2.8469      2.00000
    235      -2.8412      2.00000
    236      -2.8353      2.00000
    237      -2.8212      2.00000
    238      -2.8138      2.00000
    239      -2.7879      2.00000
    240      -2.7851      2.00000
    241      -2.7587      2.00000
    242      -2.7454      2.00000
    243      -2.7292      2.00000
    244      -2.7136      2.00000
    245      -2.6637      2.00000
    246      -2.6608      2.00000
    247      -2.6423      2.00000
    248      -2.6347      2.00000
    249      -2.6262      2.00000
    250      -2.6142      2.00000
    251      -2.6019      2.00000
    252      -2.5611      2.00000
    253      -2.5523      2.00000
    254      -2.5322      2.00000
    255      -2.5277      2.00000
    256      -2.5215      2.00000
    257      -2.4728      2.00000
    258      -2.4600      2.00000
    259      -2.4452      2.00000
    260      -2.4394      2.00000
    261      -2.3651      2.00000
    262      -2.3554      2.00000
    263      -2.3509      2.00000
    264      -2.3466      2.00000
    265      -2.3325      2.00000
    266      -2.3213      2.00000
    267      -2.2965      2.00000
    268      -2.2934      2.00000
    269      -2.2880      2.00000
    270      -2.2093      2.00000
    271      -2.1952      2.00000
    272      -2.1895      2.00000
    273      -2.1665      2.00000
    274      -2.1648      2.00000
    275      -2.0960      2.00000
    276      -1.9421      2.00000
    277      -1.6384      2.00000
    278      -1.5300      2.00000
    279      -1.3491      2.00000
    280      -1.2769      2.00000
    281      -1.1235      2.00000
    282      -1.0890      2.00000
    283      -1.0391      2.00000
    284      -1.0021      2.00000
    285      -0.9399      2.00000
    286      -0.8996      2.00000
    287      -0.8860      2.00000
    288      -0.8607      2.00000
    289      -0.8392      2.00000
    290      -0.8231      2.00000
    291      -0.7797      2.00000
    292      -0.7538      2.00000
    293      -0.7268      2.00000
    294      -0.7090      2.00000
    295      -0.6971      2.00000
    296      -0.6736      2.00000
    297      -0.6351      2.00000
    298      -0.6219      2.00000
    299      -0.6064      2.00000
    300      -0.5971      2.00000
    301      -0.5833      2.00000
    302      -0.5737      2.00000
    303      -0.5384      2.00000
    304      -0.5231      2.00000
    305      -0.5183      2.00000
    306      -0.5139      2.00000
    307      -0.4556      2.00000
    308      -0.4321      2.00000
    309      -0.4304      2.00000
    310      -0.4167      2.00000
    311      -0.4109      2.00000
    312      -0.4003      2.00000
    313      -0.3974      2.00000
    314      -0.3812      2.00000
    315      -0.3740      2.00000
    316      -0.3555      2.00000
    317      -0.3071      2.00000
    318      -0.2910      2.00000
    319      -0.2798      2.00000
    320      -0.2767      2.00000
    321      -0.2501      2.00000
    322      -0.2452      2.00000
    323      -0.2374      2.00000
    324      -0.2340      2.00000
    325      -0.1802      2.00000
    326      -0.1786      2.00000
    327      -0.1621      2.00000
    328      -0.1310      2.00000
    329      -0.1123      2.00000
    330      -0.1068      2.00000
    331      -0.0985      2.00000
    332      -0.0937      2.00000
    333      -0.0836      2.00000
    334      -0.0773      2.00000
    335      -0.0357      2.00000
    336      -0.0063      2.00000
    337       0.0039      2.00000
    338       0.0092      2.00000
    339       0.0890      2.00000
    340       0.1085      2.00000
    341       0.1101      2.00000
    342       0.1238      2.00000
    343       0.1414      2.00000
    344       0.1562      2.00000
    345       0.1947      2.00000
    346       0.2047      2.00000
    347       0.2181      2.00000
    348       0.2288      2.00000
    349       0.2523      2.00000
    350       0.2609      2.00000
    351       0.2702      2.00000
    352       0.2890      2.00000
    353       0.3044      2.00000
    354       0.3177      2.00000
    355       0.3697      2.00000
    356       0.3746      2.00000
    357       0.4001      2.00000
    358       0.4032      2.00000
    359       0.4161      2.00000
    360       0.4312      2.00000
    361       0.4434      2.00000
    362       0.4484      2.00000
    363       0.5178      2.00000
    364       0.5192      2.00000
    365       0.5701      2.00000
    366       0.6486      2.00000
    367       0.6505      2.00000
    368       0.7372      2.00000
    369       0.7767      2.00000
    370       0.8346      2.00000
    371       0.8647      2.00000
    372       0.8827      2.00000
    373       0.9062      2.00000
    374       0.9345      2.00000
    375       0.9670      2.00000
    376       0.9790      2.00000
    377       1.0017      2.00000
    378       1.0233      2.00000
    379       1.0347      2.00000
    380       1.0759      2.00000
    381       1.1011      2.00000
    382       1.1198      2.00000
    383       1.1351      2.00000
    384       1.1499      2.00000
    385       1.1573      2.00000
    386       1.1638      2.00000
    387       1.2123      2.00000
    388       1.2238      2.00000
    389       1.2349      2.00000
    390       1.2455      2.00000
    391       1.2565      2.00000
    392       1.2704      2.00000
    393       1.2802      2.00000
    394       1.2837      2.00000
    395       1.3286      2.00000
    396       1.3414      2.00000
    397       1.3790      2.00000
    398       1.3950      2.00000
    399       1.4221      2.00000
    400       1.4345      2.00000
    401       1.4425      2.00000
    402       1.4583      2.00000
    403       1.4670      2.00000
    404       1.4727      2.00000
    405       1.4790      2.00000
    406       1.4983      2.00000
    407       1.5046      2.00000
    408       1.5374      2.00000
    409       1.5605      2.00000
    410       1.5631      2.00000
    411       1.5766      2.00000
    412       1.5849      2.00000
    413       1.6000      2.00000
    414       1.6086      2.00000
    415       1.6475      2.00000
    416       1.6501      2.00000
    417       1.6627      2.00000
    418       1.6863      2.00000
    419       1.7130      2.00000
    420       1.7423      2.00000
    421       1.7512      2.00000
    422       1.7817      2.00000
    423       1.8040      2.00000
    424       1.8152      2.00000
    425       1.8312      2.00000
    426       1.8788      2.00000
    427       1.9114      2.00000
    428       1.9144      2.00000
    429       1.9224      2.00000
    430       1.9902      2.00000
    431       1.9925      2.00000
    432       2.0107      2.00000
    433       6.8304      0.00000
    434       7.6165      0.00000
    435       7.7428      0.00000
    436       8.0407      0.00000
    437       8.1345      0.00000
    438       8.1880      0.00000
    439       8.2095      0.00000
    440       8.3907      0.00000
    441       8.4626      0.00000
    442       8.5103      0.00000
    443       8.5352      0.00000
    444       8.5479      0.00000
    445       8.5577      0.00000
    446       8.5647      0.00000
    447       8.6044      0.00000
    448       8.6651      0.00000
    449       8.6802      0.00000
    450       8.6881      0.00000
    451       8.7202      0.00000
    452       8.7470      0.00000
    453       8.7608      0.00000
    454       8.7742      0.00000
    455       8.8404      0.00000
    456       8.8509      0.00000
    457       8.8532      0.00000
    458       8.8746      0.00000
    459       8.9091      0.00000
    460       8.9340      0.00000
    461       8.9400      0.00000
    462       8.9482      0.00000
    463       8.9549      0.00000
    464       8.9730      0.00000
    465       8.9862      0.00000
    466       9.0018      0.00000
    467       9.0367      0.00000
    468       9.0722      0.00000
    469       9.1158      0.00000
    470       9.1310      0.00000
    471       9.1466      0.00000
    472       9.1593      0.00000
    473       9.1767      0.00000
    474       9.2029      0.00000
    475       9.2162      0.00000
    476       9.2218      0.00000
    477       9.2617      0.00000
    478       9.2723      0.00000
    479       9.2854      0.00000
    480       9.2943      0.00000
    481       9.3117      0.00000
    482       9.3151      0.00000
    483       9.3366      0.00000
    484       9.3374      0.00000
    485       9.3670      0.00000
    486       9.3853      0.00000
    487       9.4049      0.00000
    488       9.4334      0.00000
    489       9.4414      0.00000
    490       9.4478      0.00000
    491       9.4632      0.00000
    492       9.4764      0.00000
    493       9.4938      0.00000
    494       9.4978      0.00000
    495       9.5143      0.00000
    496       9.5209      0.00000
    497       9.5363      0.00000
    498       9.5522      0.00000
    499       9.5867      0.00000
    500       9.5961      0.00000
    501       9.6002      0.00000
    502       9.6201      0.00000
    503       9.6283      0.00000
    504       9.6478      0.00000
    505       9.6601      0.00000
    506       9.6678      0.00000
    507       9.6768      0.00000
    508       9.6905      0.00000
    509       9.7088      0.00000
    510       9.7292      0.00000
    511       9.7396      0.00000
    512       9.7499      0.00000
    513       9.7649      0.00000
    514       9.7801      0.00000
    515       9.7955      0.00000
    516       9.8098      0.00000
    517       9.8132      0.00000
    518       9.8382      0.00000
    519       9.8551      0.00000
    520       9.8583      0.00000
    521       9.8725      0.00000
    522       9.8963      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4046      2.00000
      2     -36.2636      2.00000
      3     -36.2388      2.00000
      4     -36.1945      2.00000
      5     -36.1685      2.00000
      6     -36.1254      2.00000
      7     -36.1134      2.00000
      8     -35.9655      2.00000
      9     -35.9017      2.00000
     10     -35.8952      2.00000
     11     -35.8545      2.00000
     12     -35.8100      2.00000
     13     -35.7829      2.00000
     14     -35.7575      2.00000
     15     -35.7556      2.00000
     16     -35.7356      2.00000
     17     -35.7152      2.00000
     18     -35.7140      2.00000
     19     -35.6933      2.00000
     20     -35.6907      2.00000
     21     -35.6537      2.00000
     22     -35.5416      2.00000
     23     -35.5339      2.00000
     24     -35.5288      2.00000
     25     -35.5287      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4336      2.00000
     29     -35.4310      2.00000
     30     -35.4300      2.00000
     31     -18.9287      2.00000
     32     -18.6908      2.00000
     33     -18.5423      2.00000
     34     -18.4259      2.00000
     35     -18.3771      2.00000
     36     -18.3367      2.00000
     37     -18.3158      2.00000
     38     -18.2623      2.00000
     39     -18.2385      2.00000
     40     -18.1977      2.00000
     41     -18.1144      2.00000
     42     -18.1012      2.00000
     43     -18.0533      2.00000
     44     -18.0354      2.00000
     45     -18.0099      2.00000
     46     -17.9953      2.00000
     47     -17.9780      2.00000
     48     -17.9075      2.00000
     49     -17.8537      2.00000
     50     -17.6632      2.00000
     51     -17.6495      2.00000
     52     -17.5317      2.00000
     53     -17.5217      2.00000
     54     -17.5109      2.00000
     55     -17.4708      2.00000
     56     -17.4541      2.00000
     57     -17.3915      2.00000
     58     -17.3828      2.00000
     59     -17.3502      2.00000
     60     -17.3387      2.00000
     61     -17.3228      2.00000
     62     -17.3033      2.00000
     63     -17.2867      2.00000
     64     -17.2411      2.00000
     65     -17.2237      2.00000
     66     -17.2170      2.00000
     67     -17.2071      2.00000
     68     -17.1995      2.00000
     69     -17.1845      2.00000
     70     -17.1662      2.00000
     71     -17.1591      2.00000
     72     -17.1531      2.00000
     73     -17.1259      2.00000
     74     -17.1100      2.00000
     75     -17.0839      2.00000
     76     -17.0770      2.00000
     77     -17.0604      2.00000
     78     -17.0446      2.00000
     79     -17.0428      2.00000
     80     -17.0333      2.00000
     81     -17.0191      2.00000
     82     -17.0112      2.00000
     83     -17.0065      2.00000
     84     -16.9906      2.00000
     85     -16.9817      2.00000
     86     -16.9684      2.00000
     87     -16.9676      2.00000
     88     -16.9544      2.00000
     89     -16.9433      2.00000
     90     -16.9325      2.00000
     91     -16.9194      2.00000
     92     -16.9155      2.00000
     93     -16.8985      2.00000
     94     -16.8942      2.00000
     95     -16.8858      2.00000
     96     -16.8628      2.00000
     97     -16.8556      2.00000
     98     -16.8492      2.00000
     99     -16.8427      2.00000
    100     -16.8331      2.00000
    101     -16.8188      2.00000
    102     -16.8110      2.00000
    103     -16.8076      2.00000
    104     -16.7928      2.00000
    105     -16.7801      2.00000
    106     -16.7698      2.00000
    107     -16.7641      2.00000
    108     -16.7575      2.00000
    109     -16.7512      2.00000
    110     -16.7429      2.00000
    111     -16.7318      2.00000
    112     -16.7111      2.00000
    113     -16.7084      2.00000
    114     -16.7029      2.00000
    115     -16.6944      2.00000
    116     -16.6919      2.00000
    117     -16.6755      2.00000
    118     -16.6718      2.00000
    119     -16.6519      2.00000
    120     -16.6342      2.00000
    121     -16.6261      2.00000
    122     -16.6191      2.00000
    123     -16.5993      2.00000
    124     -16.5882      2.00000
    125     -16.5817      2.00000
    126     -16.5741      2.00000
    127     -16.5699      2.00000
    128     -16.5544      2.00000
    129     -16.5478      2.00000
    130     -16.5393      2.00000
    131     -16.5308      2.00000
    132     -16.4838      2.00000
    133     -16.4671      2.00000
    134     -16.4363      2.00000
    135     -16.4289      2.00000
    136     -16.4051      2.00000
    137     -16.3960      2.00000
    138     -16.3631      2.00000
    139     -16.3385      2.00000
    140     -15.8029      2.00000
    141     -15.7579      2.00000
    142     -15.7232      2.00000
    143     -15.6524      2.00000
    144     -15.5744      2.00000
    145     -15.5197      2.00000
    146     -15.5082      2.00000
    147     -15.4947      2.00000
    148     -15.4549      2.00000
    149     -15.4114      2.00000
    150     -15.3864      2.00000
    151     -15.3784      2.00000
    152     -15.3628      2.00000
    153     -15.3555      2.00000
    154     -15.3405      2.00000
    155     -15.3008      2.00000
    156     -15.2907      2.00000
    157     -15.2789      2.00000
    158     -15.2447      2.00000
    159     -15.2183      2.00000
    160     -15.2086      2.00000
    161     -15.2032      2.00000
    162     -15.2009      2.00000
    163     -15.1893      2.00000
    164     -15.1790      2.00000
    165     -15.1728      2.00000
    166     -15.1666      2.00000
    167     -15.1492      2.00000
    168     -15.1380      2.00000
    169     -15.1117      2.00000
    170     -15.0941      2.00000
    171     -15.0749      2.00000
    172     -15.0688      2.00000
    173     -15.0502      2.00000
    174     -15.0403      2.00000
    175     -15.0322      2.00000
    176     -15.0102      2.00000
    177     -14.9999      2.00000
    178     -14.9853      2.00000
    179     -14.9776      2.00000
    180     -14.9562      2.00000
    181     -14.9321      2.00000
    182     -14.9205      2.00000
    183     -14.9136      2.00000
    184     -14.8950      2.00000
    185     -14.8828      2.00000
    186     -14.8666      2.00000
    187     -14.8548      2.00000
    188     -14.8462      2.00000
    189     -14.8230      2.00000
    190     -14.8076      2.00000
    191     -14.7929      2.00000
    192     -14.7688      2.00000
    193     -14.7537      2.00000
    194     -14.7301      2.00000
    195     -14.7180      2.00000
    196     -14.5503      2.00000
    197     -14.5297      2.00000
    198     -14.4551      2.00000
    199      -6.5174      2.00000
    200      -5.4485      2.00000
    201      -5.3426      2.00000
    202      -5.2437      2.00000
    203      -5.0875      2.00000
    204      -5.0790      2.00000
    205      -4.9969      2.00000
    206      -4.9785      2.00000
    207      -4.9513      2.00000
    208      -4.9305      2.00000
    209      -4.8821      2.00000
    210      -4.8015      2.00000
    211      -4.7899      2.00000
    212      -4.7463      2.00000
    213      -4.7008      2.00000
    214      -4.6771      2.00000
    215      -4.6631      2.00000
    216      -4.6016      2.00000
    217      -4.5342      2.00000
    218      -3.7702      2.00000
    219      -3.4588      2.00000
    220      -3.3897      2.00000
    221      -3.2672      2.00000
    222      -3.2010      2.00000
    223      -3.1482      2.00000
    224      -3.1190      2.00000
    225      -3.1084      2.00000
    226      -3.0908      2.00000
    227      -3.0542      2.00000
    228      -3.0167      2.00000
    229      -2.9890      2.00000
    230      -2.9634      2.00000
    231      -2.9548      2.00000
    232      -2.9412      2.00000
    233      -2.9356      2.00000
    234      -2.9058      2.00000
    235      -2.8598      2.00000
    236      -2.8340      2.00000
    237      -2.7932      2.00000
    238      -2.7751      2.00000
    239      -2.7728      2.00000
    240      -2.7531      2.00000
    241      -2.7326      2.00000
    242      -2.7238      2.00000
    243      -2.7202      2.00000
    244      -2.7014      2.00000
    245      -2.6887      2.00000
    246      -2.6728      2.00000
    247      -2.6570      2.00000
    248      -2.6332      2.00000
    249      -2.6212      2.00000
    250      -2.5932      2.00000
    251      -2.5861      2.00000
    252      -2.5791      2.00000
    253      -2.5675      2.00000
    254      -2.5363      2.00000
    255      -2.5123      2.00000
    256      -2.4903      2.00000
    257      -2.4804      2.00000
    258      -2.4445      2.00000
    259      -2.4251      2.00000
    260      -2.4013      2.00000
    261      -2.3845      2.00000
    262      -2.3720      2.00000
    263      -2.3415      2.00000
    264      -2.3366      2.00000
    265      -2.2872      2.00000
    266      -2.2740      2.00000
    267      -2.2541      2.00000
    268      -2.2179      2.00000
    269      -2.2026      2.00000
    270      -2.1940      2.00000
    271      -2.1753      2.00000
    272      -2.1463      2.00000
    273      -2.1191      2.00000
    274      -2.0823      2.00000
    275      -2.0281      2.00000
    276      -1.9422      2.00000
    277      -1.6312      2.00000
    278      -1.5630      2.00000
    279      -1.2132      2.00000
    280      -1.1247      2.00000
    281      -1.0863      2.00000
    282      -1.0675      2.00000
    283      -0.9970      2.00000
    284      -0.9916      2.00000
    285      -0.9615      2.00000
    286      -0.8630      2.00000
    287      -0.8510      2.00000
    288      -0.8389      2.00000
    289      -0.8014      2.00000
    290      -0.7805      2.00000
    291      -0.7687      2.00000
    292      -0.7386      2.00000
    293      -0.7297      2.00000
    294      -0.7152      2.00000
    295      -0.6924      2.00000
    296      -0.6803      2.00000
    297      -0.6668      2.00000
    298      -0.6429      2.00000
    299      -0.6177      2.00000
    300      -0.6101      2.00000
    301      -0.5918      2.00000
    302      -0.5591      2.00000
    303      -0.5528      2.00000
    304      -0.5453      2.00000
    305      -0.5271      2.00000
    306      -0.4925      2.00000
    307      -0.4669      2.00000
    308      -0.4640      2.00000
    309      -0.4437      2.00000
    310      -0.4254      2.00000
    311      -0.3991      2.00000
    312      -0.3756      2.00000
    313      -0.3663      2.00000
    314      -0.3662      2.00000
    315      -0.3471      2.00000
    316      -0.3335      2.00000
    317      -0.3039      2.00000
    318      -0.3013      2.00000
    319      -0.2904      2.00000
    320      -0.2837      2.00000
    321      -0.2602      2.00000
    322      -0.2362      2.00000
    323      -0.2283      2.00000
    324      -0.2240      2.00000
    325      -0.2188      2.00000
    326      -0.1987      2.00000
    327      -0.1790      2.00000
    328      -0.1625      2.00000
    329      -0.1527      2.00000
    330      -0.1354      2.00000
    331      -0.1180      2.00000
    332      -0.1166      2.00000
    333      -0.0787      2.00000
    334      -0.0702      2.00000
    335      -0.0507      2.00000
    336      -0.0168      2.00000
    337       0.0064      2.00000
    338       0.0130      2.00000
    339       0.0337      2.00000
    340       0.0432      2.00000
    341       0.0648      2.00000
    342       0.0829      2.00000
    343       0.0883      2.00000
    344       0.1176      2.00000
    345       0.1508      2.00000
    346       0.1727      2.00000
    347       0.2035      2.00000
    348       0.2165      2.00000
    349       0.2331      2.00000
    350       0.2359      2.00000
    351       0.2597      2.00000
    352       0.2793      2.00000
    353       0.3056      2.00000
    354       0.3335      2.00000
    355       0.3462      2.00000
    356       0.3785      2.00000
    357       0.4129      2.00000
    358       0.4232      2.00000
    359       0.4630      2.00000
    360       0.4754      2.00000
    361       0.4880      2.00000
    362       0.5315      2.00000
    363       0.5487      2.00000
    364       0.5602      2.00000
    365       0.6526      2.00000
    366       0.6803      2.00000
    367       0.6922      2.00000
    368       0.7054      2.00000
    369       0.7204      2.00000
    370       0.7692      2.00000
    371       0.8338      2.00000
    372       0.8614      2.00000
    373       0.9116      2.00000
    374       0.9341      2.00000
    375       0.9775      2.00000
    376       1.0062      2.00000
    377       1.0446      2.00000
    378       1.0642      2.00000
    379       1.0775      2.00000
    380       1.0919      2.00000
    381       1.1039      2.00000
    382       1.1187      2.00000
    383       1.1575      2.00000
    384       1.1636      2.00000
    385       1.1958      2.00000
    386       1.2059      2.00000
    387       1.2229      2.00000
    388       1.2445      2.00000
    389       1.2541      2.00000
    390       1.2602      2.00000
    391       1.2745      2.00000
    392       1.2871      2.00000
    393       1.2903      2.00000
    394       1.3208      2.00000
    395       1.3364      2.00000
    396       1.3495      2.00000
    397       1.3686      2.00000
    398       1.3834      2.00000
    399       1.4005      2.00000
    400       1.4082      2.00000
    401       1.4174      2.00000
    402       1.4378      2.00000
    403       1.4458      2.00000
    404       1.4697      2.00000
    405       1.4758      2.00000
    406       1.4826      2.00000
    407       1.4930      2.00000
    408       1.5112      2.00000
    409       1.5146      2.00000
    410       1.5450      2.00000
    411       1.5525      2.00000
    412       1.5706      2.00000
    413       1.6012      2.00000
    414       1.6058      2.00000
    415       1.6149      2.00000
    416       1.6272      2.00000
    417       1.6426      2.00000
    418       1.6524      2.00000
    419       1.6950      2.00000
    420       1.7006      2.00000
    421       1.7159      2.00000
    422       1.7439      2.00000
    423       1.7673      2.00000
    424       1.7832      2.00000
    425       1.7973      2.00000
    426       1.8182      2.00000
    427       1.8344      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9652      2.00000
    431       1.9921      2.00000
    432       2.0460      2.00000
    433       7.2723      0.00000
    434       7.9329      0.00000
    435       8.0052      0.00000
    436       8.0731      0.00000
    437       8.0796      0.00000
    438       8.1624      0.00000
    439       8.2260      0.00000
    440       8.3570      0.00000
    441       8.3880      0.00000
    442       8.4439      0.00000
    443       8.4637      0.00000
    444       8.5195      0.00000
    445       8.5660      0.00000
    446       8.5962      0.00000
    447       8.6055      0.00000
    448       8.6125      0.00000
    449       8.6507      0.00000
    450       8.6774      0.00000
    451       8.7107      0.00000
    452       8.7364      0.00000
    453       8.7751      0.00000
    454       8.7978      0.00000
    455       8.8196      0.00000
    456       8.8293      0.00000
    457       8.8633      0.00000
    458       8.8802      0.00000
    459       8.9015      0.00000
    460       8.9179      0.00000
    461       8.9415      0.00000
    462       8.9801      0.00000
    463       8.9999      0.00000
    464       9.0104      0.00000
    465       9.0231      0.00000
    466       9.0402      0.00000
    467       9.0723      0.00000
    468       9.0919      0.00000
    469       9.1015      0.00000
    470       9.1224      0.00000
    471       9.1495      0.00000
    472       9.1569      0.00000
    473       9.1832      0.00000
    474       9.2007      0.00000
    475       9.2077      0.00000
    476       9.2188      0.00000
    477       9.2276      0.00000
    478       9.2564      0.00000
    479       9.2603      0.00000
    480       9.2721      0.00000
    481       9.3004      0.00000
    482       9.3117      0.00000
    483       9.3226      0.00000
    484       9.3352      0.00000
    485       9.3644      0.00000
    486       9.3776      0.00000
    487       9.3938      0.00000
    488       9.4042      0.00000
    489       9.4111      0.00000
    490       9.4127      0.00000
    491       9.4314      0.00000
    492       9.4390      0.00000
    493       9.4645      0.00000
    494       9.4680      0.00000
    495       9.5029      0.00000
    496       9.5159      0.00000
    497       9.5264      0.00000
    498       9.5389      0.00000
    499       9.5552      0.00000
    500       9.5678      0.00000
    501       9.5755      0.00000
    502       9.6000      0.00000
    503       9.6052      0.00000
    504       9.6155      0.00000
    505       9.6211      0.00000
    506       9.6398      0.00000
    507       9.6516      0.00000
    508       9.6610      0.00000
    509       9.6730      0.00000
    510       9.6900      0.00000
    511       9.6981      0.00000
    512       9.7068      0.00000
    513       9.7107      0.00000
    514       9.7316      0.00000
    515       9.7692      0.00000
    516       9.7865      0.00000
    517       9.8051      0.00000
    518       9.8145      0.00000
    519       9.8318      0.00000
    520       9.8487      0.00000
    521       9.8513      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4046      2.00000
      2     -36.2636      2.00000
      3     -36.2388      2.00000
      4     -36.1945      2.00000
      5     -36.1685      2.00000
      6     -36.1254      2.00000
      7     -36.1134      2.00000
      8     -35.9655      2.00000
      9     -35.9017      2.00000
     10     -35.8952      2.00000
     11     -35.8545      2.00000
     12     -35.8100      2.00000
     13     -35.7829      2.00000
     14     -35.7575      2.00000
     15     -35.7556      2.00000
     16     -35.7356      2.00000
     17     -35.7152      2.00000
     18     -35.7140      2.00000
     19     -35.6933      2.00000
     20     -35.6907      2.00000
     21     -35.6537      2.00000
     22     -35.5416      2.00000
     23     -35.5339      2.00000
     24     -35.5288      2.00000
     25     -35.5287      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4336      2.00000
     29     -35.4310      2.00000
     30     -35.4300      2.00000
     31     -18.9286      2.00000
     32     -18.6685      2.00000
     33     -18.5820      2.00000
     34     -18.4122      2.00000
     35     -18.3744      2.00000
     36     -18.3349      2.00000
     37     -18.3204      2.00000
     38     -18.2624      2.00000
     39     -18.2326      2.00000
     40     -18.2031      2.00000
     41     -18.1213      2.00000
     42     -18.1010      2.00000
     43     -18.0446      2.00000
     44     -18.0286      2.00000
     45     -18.0134      2.00000
     46     -17.9927      2.00000
     47     -17.9820      2.00000
     48     -17.9175      2.00000
     49     -17.8495      2.00000
     50     -17.6450      2.00000
     51     -17.6266      2.00000
     52     -17.5785      2.00000
     53     -17.5220      2.00000
     54     -17.4804      2.00000
     55     -17.4549      2.00000
     56     -17.4419      2.00000
     57     -17.4233      2.00000
     58     -17.3951      2.00000
     59     -17.3646      2.00000
     60     -17.3435      2.00000
     61     -17.3226      2.00000
     62     -17.3035      2.00000
     63     -17.2678      2.00000
     64     -17.2362      2.00000
     65     -17.2320      2.00000
     66     -17.2274      2.00000
     67     -17.2148      2.00000
     68     -17.1985      2.00000
     69     -17.1903      2.00000
     70     -17.1732      2.00000
     71     -17.1692      2.00000
     72     -17.1344      2.00000
     73     -17.1202      2.00000
     74     -17.1026      2.00000
     75     -17.0844      2.00000
     76     -17.0672      2.00000
     77     -17.0612      2.00000
     78     -17.0436      2.00000
     79     -17.0365      2.00000
     80     -17.0328      2.00000
     81     -17.0170      2.00000
     82     -17.0129      2.00000
     83     -17.0025      2.00000
     84     -16.9917      2.00000
     85     -16.9811      2.00000
     86     -16.9716      2.00000
     87     -16.9665      2.00000
     88     -16.9642      2.00000
     89     -16.9510      2.00000
     90     -16.9378      2.00000
     91     -16.9227      2.00000
     92     -16.9207      2.00000
     93     -16.8892      2.00000
     94     -16.8882      2.00000
     95     -16.8752      2.00000
     96     -16.8679      2.00000
     97     -16.8554      2.00000
     98     -16.8461      2.00000
     99     -16.8425      2.00000
    100     -16.8268      2.00000
    101     -16.8214      2.00000
    102     -16.8139      2.00000
    103     -16.7943      2.00000
    104     -16.7918      2.00000
    105     -16.7870      2.00000
    106     -16.7791      2.00000
    107     -16.7679      2.00000
    108     -16.7587      2.00000
    109     -16.7527      2.00000
    110     -16.7408      2.00000
    111     -16.7375      2.00000
    112     -16.7250      2.00000
    113     -16.7096      2.00000
    114     -16.6981      2.00000
    115     -16.6950      2.00000
    116     -16.6900      2.00000
    117     -16.6792      2.00000
    118     -16.6617      2.00000
    119     -16.6495      2.00000
    120     -16.6362      2.00000
    121     -16.6251      2.00000
    122     -16.6163      2.00000
    123     -16.5965      2.00000
    124     -16.5918      2.00000
    125     -16.5782      2.00000
    126     -16.5697      2.00000
    127     -16.5667      2.00000
    128     -16.5531      2.00000
    129     -16.5470      2.00000
    130     -16.5403      2.00000
    131     -16.5286      2.00000
    132     -16.4899      2.00000
    133     -16.4677      2.00000
    134     -16.4381      2.00000
    135     -16.4305      2.00000
    136     -16.4010      2.00000
    137     -16.3955      2.00000
    138     -16.3659      2.00000
    139     -16.3364      2.00000
    140     -15.7955      2.00000
    141     -15.7297      2.00000
    142     -15.7283      2.00000
    143     -15.6662      2.00000
    144     -15.5825      2.00000
    145     -15.5292      2.00000
    146     -15.5216      2.00000
    147     -15.5011      2.00000
    148     -15.4272      2.00000
    149     -15.4087      2.00000
    150     -15.3942      2.00000
    151     -15.3871      2.00000
    152     -15.3752      2.00000
    153     -15.3478      2.00000
    154     -15.3295      2.00000
    155     -15.3173      2.00000
    156     -15.2892      2.00000
    157     -15.2690      2.00000
    158     -15.2417      2.00000
    159     -15.2229      2.00000
    160     -15.2206      2.00000
    161     -15.1959      2.00000
    162     -15.1950      2.00000
    163     -15.1817      2.00000
    164     -15.1788      2.00000
    165     -15.1735      2.00000
    166     -15.1664      2.00000
    167     -15.1576      2.00000
    168     -15.1366      2.00000
    169     -15.1109      2.00000
    170     -15.0977      2.00000
    171     -15.0794      2.00000
    172     -15.0674      2.00000
    173     -15.0491      2.00000
    174     -15.0410      2.00000
    175     -15.0257      2.00000
    176     -15.0043      2.00000
    177     -14.9978      2.00000
    178     -14.9889      2.00000
    179     -14.9737      2.00000
    180     -14.9566      2.00000
    181     -14.9341      2.00000
    182     -14.9232      2.00000
    183     -14.9089      2.00000
    184     -14.8950      2.00000
    185     -14.8892      2.00000
    186     -14.8661      2.00000
    187     -14.8540      2.00000
    188     -14.8406      2.00000
    189     -14.8283      2.00000
    190     -14.8095      2.00000
    191     -14.7890      2.00000
    192     -14.7656      2.00000
    193     -14.7582      2.00000
    194     -14.7301      2.00000
    195     -14.7180      2.00000
    196     -14.5508      2.00000
    197     -14.5295      2.00000
    198     -14.4551      2.00000
    199      -6.5163      2.00000
    200      -5.4323      2.00000
    201      -5.3206      2.00000
    202      -5.2955      2.00000
    203      -5.0921      2.00000
    204      -5.0725      2.00000
    205      -4.9940      2.00000
    206      -4.9604      2.00000
    207      -4.9560      2.00000
    208      -4.9329      2.00000
    209      -4.8810      2.00000
    210      -4.8000      2.00000
    211      -4.7899      2.00000
    212      -4.7481      2.00000
    213      -4.7000      2.00000
    214      -4.6738      2.00000
    215      -4.6658      2.00000
    216      -4.6036      2.00000
    217      -4.5348      2.00000
    218      -3.6983      2.00000
    219      -3.5054      2.00000
    220      -3.3957      2.00000
    221      -3.2738      2.00000
    222      -3.2454      2.00000
    223      -3.1747      2.00000
    224      -3.1406      2.00000
    225      -3.0900      2.00000
    226      -3.0756      2.00000
    227      -3.0429      2.00000
    228      -3.0101      2.00000
    229      -2.9837      2.00000
    230      -2.9814      2.00000
    231      -2.9650      2.00000
    232      -2.9570      2.00000
    233      -2.9146      2.00000
    234      -2.8961      2.00000
    235      -2.8678      2.00000
    236      -2.8260      2.00000
    237      -2.8014      2.00000
    238      -2.7920      2.00000
    239      -2.7653      2.00000
    240      -2.7344      2.00000
    241      -2.7276      2.00000
    242      -2.7240      2.00000
    243      -2.7175      2.00000
    244      -2.7019      2.00000
    245      -2.6950      2.00000
    246      -2.6842      2.00000
    247      -2.6533      2.00000
    248      -2.6436      2.00000
    249      -2.6193      2.00000
    250      -2.5911      2.00000
    251      -2.5895      2.00000
    252      -2.5623      2.00000
    253      -2.5555      2.00000
    254      -2.5395      2.00000
    255      -2.5129      2.00000
    256      -2.4958      2.00000
    257      -2.4748      2.00000
    258      -2.4434      2.00000
    259      -2.4286      2.00000
    260      -2.3902      2.00000
    261      -2.3856      2.00000
    262      -2.3740      2.00000
    263      -2.3395      2.00000
    264      -2.3311      2.00000
    265      -2.3008      2.00000
    266      -2.2788      2.00000
    267      -2.2428      2.00000
    268      -2.2155      2.00000
    269      -2.2044      2.00000
    270      -2.1793      2.00000
    271      -2.1752      2.00000
    272      -2.1417      2.00000
    273      -2.1216      2.00000
    274      -2.0847      2.00000
    275      -2.0266      2.00000
    276      -1.9431      2.00000
    277      -1.6311      2.00000
    278      -1.5221      2.00000
    279      -1.2134      2.00000
    280      -1.1567      2.00000
    281      -1.0987      2.00000
    282      -1.0797      2.00000
    283      -0.9978      2.00000
    284      -0.9781      2.00000
    285      -0.9460      2.00000
    286      -0.8869      2.00000
    287      -0.8540      2.00000
    288      -0.8375      2.00000
    289      -0.7979      2.00000
    290      -0.7865      2.00000
    291      -0.7603      2.00000
    292      -0.7378      2.00000
    293      -0.7300      2.00000
    294      -0.7255      2.00000
    295      -0.6881      2.00000
    296      -0.6710      2.00000
    297      -0.6567      2.00000
    298      -0.6481      2.00000
    299      -0.6309      2.00000
    300      -0.6192      2.00000
    301      -0.5938      2.00000
    302      -0.5632      2.00000
    303      -0.5482      2.00000
    304      -0.5407      2.00000
    305      -0.5344      2.00000
    306      -0.4937      2.00000
    307      -0.4777      2.00000
    308      -0.4556      2.00000
    309      -0.4495      2.00000
    310      -0.4224      2.00000
    311      -0.3908      2.00000
    312      -0.3894      2.00000
    313      -0.3797      2.00000
    314      -0.3614      2.00000
    315      -0.3389      2.00000
    316      -0.3220      2.00000
    317      -0.3078      2.00000
    318      -0.2979      2.00000
    319      -0.2853      2.00000
    320      -0.2733      2.00000
    321      -0.2655      2.00000
    322      -0.2451      2.00000
    323      -0.2331      2.00000
    324      -0.2261      2.00000
    325      -0.2084      2.00000
    326      -0.2059      2.00000
    327      -0.1758      2.00000
    328      -0.1569      2.00000
    329      -0.1508      2.00000
    330      -0.1388      2.00000
    331      -0.1153      2.00000
    332      -0.1069      2.00000
    333      -0.0801      2.00000
    334      -0.0683      2.00000
    335      -0.0372      2.00000
    336      -0.0121      2.00000
    337      -0.0040      2.00000
    338       0.0139      2.00000
    339       0.0276      2.00000
    340       0.0473      2.00000
    341       0.0663      2.00000
    342       0.0736      2.00000
    343       0.0762      2.00000
    344       0.1378      2.00000
    345       0.1571      2.00000
    346       0.1625      2.00000
    347       0.1995      2.00000
    348       0.2122      2.00000
    349       0.2288      2.00000
    350       0.2472      2.00000
    351       0.2548      2.00000
    352       0.2785      2.00000
    353       0.3094      2.00000
    354       0.3349      2.00000
    355       0.3401      2.00000
    356       0.3866      2.00000
    357       0.4061      2.00000
    358       0.4306      2.00000
    359       0.4501      2.00000
    360       0.4818      2.00000
    361       0.4901      2.00000
    362       0.5176      2.00000
    363       0.5506      2.00000
    364       0.5614      2.00000
    365       0.6485      2.00000
    366       0.6823      2.00000
    367       0.6962      2.00000
    368       0.7124      2.00000
    369       0.7250      2.00000
    370       0.7729      2.00000
    371       0.8548      2.00000
    372       0.8778      2.00000
    373       0.9157      2.00000
    374       0.9415      2.00000
    375       0.9708      2.00000
    376       1.0015      2.00000
    377       1.0334      2.00000
    378       1.0520      2.00000
    379       1.0681      2.00000
    380       1.0971      2.00000
    381       1.1108      2.00000
    382       1.1290      2.00000
    383       1.1490      2.00000
    384       1.1599      2.00000
    385       1.1781      2.00000
    386       1.2105      2.00000
    387       1.2286      2.00000
    388       1.2451      2.00000
    389       1.2494      2.00000
    390       1.2569      2.00000
    391       1.2701      2.00000
    392       1.2892      2.00000
    393       1.3040      2.00000
    394       1.3325      2.00000
    395       1.3352      2.00000
    396       1.3464      2.00000
    397       1.3737      2.00000
    398       1.3821      2.00000
    399       1.3984      2.00000
    400       1.4116      2.00000
    401       1.4181      2.00000
    402       1.4352      2.00000
    403       1.4425      2.00000
    404       1.4555      2.00000
    405       1.4684      2.00000
    406       1.4834      2.00000
    407       1.4937      2.00000
    408       1.5038      2.00000
    409       1.5194      2.00000
    410       1.5308      2.00000
    411       1.5556      2.00000
    412       1.5801      2.00000
    413       1.5895      2.00000
    414       1.6138      2.00000
    415       1.6176      2.00000
    416       1.6245      2.00000
    417       1.6415      2.00000
    418       1.6679      2.00000
    419       1.6877      2.00000
    420       1.7071      2.00000
    421       1.7223      2.00000
    422       1.7457      2.00000
    423       1.7596      2.00000
    424       1.7870      2.00000
    425       1.8041      2.00000
    426       1.8178      2.00000
    427       1.8335      2.00000
    428       1.8784      2.00000
    429       1.9316      2.00000
    430       1.9666      2.00000
    431       1.9923      2.00000
    432       2.0445      2.00000
    433       7.2830      0.00000
    434       7.8720      0.00000
    435       8.0178      0.00000
    436       8.0791      0.00000
    437       8.1104      0.00000
    438       8.1244      0.00000
    439       8.2780      0.00000
    440       8.3688      0.00000
    441       8.3738      0.00000
    442       8.4429      0.00000
    443       8.4650      0.00000
    444       8.5066      0.00000
    445       8.5251      0.00000
    446       8.5738      0.00000
    447       8.6231      0.00000
    448       8.6435      0.00000
    449       8.6682      0.00000
    450       8.6992      0.00000
    451       8.7463      0.00000
    452       8.7476      0.00000
    453       8.7570      0.00000
    454       8.7913      0.00000
    455       8.8203      0.00000
    456       8.8418      0.00000
    457       8.8818      0.00000
    458       8.8918      0.00000
    459       8.9092      0.00000
    460       8.9266      0.00000
    461       8.9403      0.00000
    462       8.9492      0.00000
    463       8.9758      0.00000
    464       9.0117      0.00000
    465       9.0321      0.00000
    466       9.0370      0.00000
    467       9.0630      0.00000
    468       9.0844      0.00000
    469       9.0985      0.00000
    470       9.1121      0.00000
    471       9.1360      0.00000
    472       9.1477      0.00000
    473       9.1618      0.00000
    474       9.1765      0.00000
    475       9.1948      0.00000
    476       9.2132      0.00000
    477       9.2264      0.00000
    478       9.2391      0.00000
    479       9.2672      0.00000
    480       9.2797      0.00000
    481       9.2982      0.00000
    482       9.3168      0.00000
    483       9.3239      0.00000
    484       9.3382      0.00000
    485       9.3559      0.00000
    486       9.3667      0.00000
    487       9.3746      0.00000
    488       9.3792      0.00000
    489       9.4024      0.00000
    490       9.4229      0.00000
    491       9.4395      0.00000
    492       9.4470      0.00000
    493       9.4578      0.00000
    494       9.4904      0.00000
    495       9.5100      0.00000
    496       9.5162      0.00000
    497       9.5315      0.00000
    498       9.5473      0.00000
    499       9.5535      0.00000
    500       9.5598      0.00000
    501       9.5778      0.00000
    502       9.5942      0.00000
    503       9.6008      0.00000
    504       9.6056      0.00000
    505       9.6254      0.00000
    506       9.6367      0.00000
    507       9.6484      0.00000
    508       9.6520      0.00000
    509       9.6775      0.00000
    510       9.6895      0.00000
    511       9.6977      0.00000
    512       9.7183      0.00000
    513       9.7189      0.00000
    514       9.7459      0.00000
    515       9.7520      0.00000
    516       9.7603      0.00000
    517       9.8102      0.00000
    518       9.8270      0.00000
    519       9.8413      0.00000
    520       9.8528      0.00000
    521       9.8632      0.00000
    522       9.8793      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4046      2.00000
      2     -36.2636      2.00000
      3     -36.2388      2.00000
      4     -36.1945      2.00000
      5     -36.1685      2.00000
      6     -36.1254      2.00000
      7     -36.1134      2.00000
      8     -35.9655      2.00000
      9     -35.9017      2.00000
     10     -35.8952      2.00000
     11     -35.8545      2.00000
     12     -35.8100      2.00000
     13     -35.7829      2.00000
     14     -35.7575      2.00000
     15     -35.7556      2.00000
     16     -35.7356      2.00000
     17     -35.7152      2.00000
     18     -35.7140      2.00000
     19     -35.6933      2.00000
     20     -35.6907      2.00000
     21     -35.6537      2.00000
     22     -35.5416      2.00000
     23     -35.5339      2.00000
     24     -35.5288      2.00000
     25     -35.5287      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4336      2.00000
     29     -35.4310      2.00000
     30     -35.4300      2.00000
     31     -18.9174      2.00000
     32     -18.6641      2.00000
     33     -18.5975      2.00000
     34     -18.4172      2.00000
     35     -18.3815      2.00000
     36     -18.3452      2.00000
     37     -18.2911      2.00000
     38     -18.2813      2.00000
     39     -18.2279      2.00000
     40     -18.2108      2.00000
     41     -18.1211      2.00000
     42     -18.0988      2.00000
     43     -18.0373      2.00000
     44     -18.0350      2.00000
     45     -18.0180      2.00000
     46     -18.0005      2.00000
     47     -17.9799      2.00000
     48     -17.9106      2.00000
     49     -17.8501      2.00000
     50     -17.6730      2.00000
     51     -17.5806      2.00000
     52     -17.5459      2.00000
     53     -17.5228      2.00000
     54     -17.5072      2.00000
     55     -17.4714      2.00000
     56     -17.4283      2.00000
     57     -17.4026      2.00000
     58     -17.3847      2.00000
     59     -17.3556      2.00000
     60     -17.3420      2.00000
     61     -17.3345      2.00000
     62     -17.3113      2.00000
     63     -17.2912      2.00000
     64     -17.2436      2.00000
     65     -17.2229      2.00000
     66     -17.2162      2.00000
     67     -17.2112      2.00000
     68     -17.1934      2.00000
     69     -17.1809      2.00000
     70     -17.1800      2.00000
     71     -17.1669      2.00000
     72     -17.1441      2.00000
     73     -17.1315      2.00000
     74     -17.1120      2.00000
     75     -17.0938      2.00000
     76     -17.0799      2.00000
     77     -17.0643      2.00000
     78     -17.0440      2.00000
     79     -17.0369      2.00000
     80     -17.0266      2.00000
     81     -17.0192      2.00000
     82     -17.0115      2.00000
     83     -16.9985      2.00000
     84     -16.9844      2.00000
     85     -16.9760      2.00000
     86     -16.9685      2.00000
     87     -16.9584      2.00000
     88     -16.9552      2.00000
     89     -16.9500      2.00000
     90     -16.9365      2.00000
     91     -16.9232      2.00000
     92     -16.9206      2.00000
     93     -16.9024      2.00000
     94     -16.8958      2.00000
     95     -16.8858      2.00000
     96     -16.8679      2.00000
     97     -16.8615      2.00000
     98     -16.8482      2.00000
     99     -16.8374      2.00000
    100     -16.8280      2.00000
    101     -16.8199      2.00000
    102     -16.8111      2.00000
    103     -16.7938      2.00000
    104     -16.7847      2.00000
    105     -16.7833      2.00000
    106     -16.7761      2.00000
    107     -16.7674      2.00000
    108     -16.7655      2.00000
    109     -16.7441      2.00000
    110     -16.7372      2.00000
    111     -16.7294      2.00000
    112     -16.7240      2.00000
    113     -16.7094      2.00000
    114     -16.7008      2.00000
    115     -16.6986      2.00000
    116     -16.6834      2.00000
    117     -16.6745      2.00000
    118     -16.6725      2.00000
    119     -16.6517      2.00000
    120     -16.6412      2.00000
    121     -16.6225      2.00000
    122     -16.6165      2.00000
    123     -16.5988      2.00000
    124     -16.5907      2.00000
    125     -16.5843      2.00000
    126     -16.5721      2.00000
    127     -16.5655      2.00000
    128     -16.5529      2.00000
    129     -16.5440      2.00000
    130     -16.5423      2.00000
    131     -16.5311      2.00000
    132     -16.4865      2.00000
    133     -16.4673      2.00000
    134     -16.4341      2.00000
    135     -16.4312      2.00000
    136     -16.3998      2.00000
    137     -16.3982      2.00000
    138     -16.3661      2.00000
    139     -16.3361      2.00000
    140     -15.8146      2.00000
    141     -15.7291      2.00000
    142     -15.7118      2.00000
    143     -15.6561      2.00000
    144     -15.5870      2.00000
    145     -15.5290      2.00000
    146     -15.5207      2.00000
    147     -15.4853      2.00000
    148     -15.4493      2.00000
    149     -15.4100      2.00000
    150     -15.4031      2.00000
    151     -15.3835      2.00000
    152     -15.3541      2.00000
    153     -15.3389      2.00000
    154     -15.3319      2.00000
    155     -15.3210      2.00000
    156     -15.2940      2.00000
    157     -15.2762      2.00000
    158     -15.2414      2.00000
    159     -15.2206      2.00000
    160     -15.2102      2.00000
    161     -15.2092      2.00000
    162     -15.1954      2.00000
    163     -15.1913      2.00000
    164     -15.1731      2.00000
    165     -15.1709      2.00000
    166     -15.1674      2.00000
    167     -15.1611      2.00000
    168     -15.1319      2.00000
    169     -15.1068      2.00000
    170     -15.0946      2.00000
    171     -15.0823      2.00000
    172     -15.0705      2.00000
    173     -15.0467      2.00000
    174     -15.0430      2.00000
    175     -15.0276      2.00000
    176     -15.0075      2.00000
    177     -14.9963      2.00000
    178     -14.9842      2.00000
    179     -14.9784      2.00000
    180     -14.9571      2.00000
    181     -14.9349      2.00000
    182     -14.9198      2.00000
    183     -14.9126      2.00000
    184     -14.8908      2.00000
    185     -14.8873      2.00000
    186     -14.8645      2.00000
    187     -14.8567      2.00000
    188     -14.8436      2.00000
    189     -14.8234      2.00000
    190     -14.8133      2.00000
    191     -14.7919      2.00000
    192     -14.7669      2.00000
    193     -14.7567      2.00000
    194     -14.7297      2.00000
    195     -14.7196      2.00000
    196     -14.5502      2.00000
    197     -14.5290      2.00000
    198     -14.4556      2.00000
    199      -6.5137      2.00000
    200      -5.4377      2.00000
    201      -5.3604      2.00000
    202      -5.2423      2.00000
    203      -5.0861      2.00000
    204      -5.0782      2.00000
    205      -4.9891      2.00000
    206      -4.9678      2.00000
    207      -4.9633      2.00000
    208      -4.9336      2.00000
    209      -4.8782      2.00000
    210      -4.7980      2.00000
    211      -4.7902      2.00000
    212      -4.7507      2.00000
    213      -4.7078      2.00000
    214      -4.6747      2.00000
    215      -4.6597      2.00000
    216      -4.5993      2.00000
    217      -4.5354      2.00000
    218      -3.6948      2.00000
    219      -3.4641      2.00000
    220      -3.3939      2.00000
    221      -3.2713      2.00000
    222      -3.2423      2.00000
    223      -3.1495      2.00000
    224      -3.1118      2.00000
    225      -3.0948      2.00000
    226      -3.0787      2.00000
    227      -3.0657      2.00000
    228      -3.0174      2.00000
    229      -2.9985      2.00000
    230      -2.9799      2.00000
    231      -2.9582      2.00000
    232      -2.9435      2.00000
    233      -2.9200      2.00000
    234      -2.8999      2.00000
    235      -2.8640      2.00000
    236      -2.8338      2.00000
    237      -2.8156      2.00000
    238      -2.7921      2.00000
    239      -2.7674      2.00000
    240      -2.7499      2.00000
    241      -2.7422      2.00000
    242      -2.7378      2.00000
    243      -2.7211      2.00000
    244      -2.7038      2.00000
    245      -2.6943      2.00000
    246      -2.6657      2.00000
    247      -2.6628      2.00000
    248      -2.6327      2.00000
    249      -2.6193      2.00000
    250      -2.5934      2.00000
    251      -2.5765      2.00000
    252      -2.5718      2.00000
    253      -2.5557      2.00000
    254      -2.5538      2.00000
    255      -2.5102      2.00000
    256      -2.4955      2.00000
    257      -2.4745      2.00000
    258      -2.4411      2.00000
    259      -2.4112      2.00000
    260      -2.3975      2.00000
    261      -2.3957      2.00000
    262      -2.3782      2.00000
    263      -2.3428      2.00000
    264      -2.3333      2.00000
    265      -2.3034      2.00000
    266      -2.2797      2.00000
    267      -2.2571      2.00000
    268      -2.2235      2.00000
    269      -2.2042      2.00000
    270      -2.1873      2.00000
    271      -2.1793      2.00000
    272      -2.1457      2.00000
    273      -2.1199      2.00000
    274      -2.0792      2.00000
    275      -2.0191      2.00000
    276      -1.9432      2.00000
    277      -1.6329      2.00000
    278      -1.5818      2.00000
    279      -1.2229      2.00000
    280      -1.1334      2.00000
    281      -1.0726      2.00000
    282      -1.0370      2.00000
    283      -1.0019      2.00000
    284      -0.9733      2.00000
    285      -0.9546      2.00000
    286      -0.8841      2.00000
    287      -0.8686      2.00000
    288      -0.8142      2.00000
    289      -0.8104      2.00000
    290      -0.7839      2.00000
    291      -0.7666      2.00000
    292      -0.7579      2.00000
    293      -0.7203      2.00000
    294      -0.7097      2.00000
    295      -0.6993      2.00000
    296      -0.6846      2.00000
    297      -0.6734      2.00000
    298      -0.6464      2.00000
    299      -0.6299      2.00000
    300      -0.6207      2.00000
    301      -0.6105      2.00000
    302      -0.5573      2.00000
    303      -0.5465      2.00000
    304      -0.5387      2.00000
    305      -0.5234      2.00000
    306      -0.4918      2.00000
    307      -0.4666      2.00000
    308      -0.4540      2.00000
    309      -0.4375      2.00000
    310      -0.4269      2.00000
    311      -0.3833      2.00000
    312      -0.3770      2.00000
    313      -0.3723      2.00000
    314      -0.3524      2.00000
    315      -0.3437      2.00000
    316      -0.3167      2.00000
    317      -0.3090      2.00000
    318      -0.2987      2.00000
    319      -0.2883      2.00000
    320      -0.2786      2.00000
    321      -0.2665      2.00000
    322      -0.2410      2.00000
    323      -0.2311      2.00000
    324      -0.2208      2.00000
    325      -0.2104      2.00000
    326      -0.2047      2.00000
    327      -0.1806      2.00000
    328      -0.1672      2.00000
    329      -0.1408      2.00000
    330      -0.1282      2.00000
    331      -0.1233      2.00000
    332      -0.1180      2.00000
    333      -0.0886      2.00000
    334      -0.0676      2.00000
    335      -0.0515      2.00000
    336      -0.0138      2.00000
    337       0.0069      2.00000
    338       0.0132      2.00000
    339       0.0341      2.00000
    340       0.0461      2.00000
    341       0.0721      2.00000
    342       0.0856      2.00000
    343       0.0916      2.00000
    344       0.1250      2.00000
    345       0.1550      2.00000
    346       0.1725      2.00000
    347       0.1979      2.00000
    348       0.2153      2.00000
    349       0.2225      2.00000
    350       0.2459      2.00000
    351       0.2521      2.00000
    352       0.2801      2.00000
    353       0.3057      2.00000
    354       0.3362      2.00000
    355       0.3505      2.00000
    356       0.3835      2.00000
    357       0.4088      2.00000
    358       0.4229      2.00000
    359       0.4523      2.00000
    360       0.4777      2.00000
    361       0.4939      2.00000
    362       0.5257      2.00000
    363       0.5510      2.00000
    364       0.5554      2.00000
    365       0.6500      2.00000
    366       0.6700      2.00000
    367       0.6801      2.00000
    368       0.7075      2.00000
    369       0.7233      2.00000
    370       0.8373      2.00000
    371       0.8571      2.00000
    372       0.8740      2.00000
    373       0.9193      2.00000
    374       0.9430      2.00000
    375       0.9597      2.00000
    376       1.0012      2.00000
    377       1.0228      2.00000
    378       1.0446      2.00000
    379       1.0539      2.00000
    380       1.0831      2.00000
    381       1.0939      2.00000
    382       1.1062      2.00000
    383       1.1536      2.00000
    384       1.1736      2.00000
    385       1.1995      2.00000
    386       1.2151      2.00000
    387       1.2250      2.00000
    388       1.2438      2.00000
    389       1.2508      2.00000
    390       1.2600      2.00000
    391       1.2707      2.00000
    392       1.2835      2.00000
    393       1.3001      2.00000
    394       1.3296      2.00000
    395       1.3400      2.00000
    396       1.3474      2.00000
    397       1.3719      2.00000
    398       1.3926      2.00000
    399       1.3989      2.00000
    400       1.4095      2.00000
    401       1.4187      2.00000
    402       1.4297      2.00000
    403       1.4350      2.00000
    404       1.4642      2.00000
    405       1.4731      2.00000
    406       1.4803      2.00000
    407       1.5090      2.00000
    408       1.5115      2.00000
    409       1.5235      2.00000
    410       1.5377      2.00000
    411       1.5570      2.00000
    412       1.5724      2.00000
    413       1.5981      2.00000
    414       1.6084      2.00000
    415       1.6151      2.00000
    416       1.6231      2.00000
    417       1.6467      2.00000
    418       1.6603      2.00000
    419       1.6923      2.00000
    420       1.7028      2.00000
    421       1.7142      2.00000
    422       1.7358      2.00000
    423       1.7658      2.00000
    424       1.7812      2.00000
    425       1.8033      2.00000
    426       1.8170      2.00000
    427       1.8382      2.00000
    428       1.8749      2.00000
    429       1.9344      2.00000
    430       1.9675      2.00000
    431       1.9918      2.00000
    432       2.0441      2.00000
    433       7.2245      0.00000
    434       7.9335      0.00000
    435       7.9924      0.00000
    436       8.0677      0.00000
    437       8.0913      0.00000
    438       8.1369      0.00000
    439       8.2701      0.00000
    440       8.3313      0.00000
    441       8.3927      0.00000
    442       8.4691      0.00000
    443       8.4902      0.00000
    444       8.5190      0.00000
    445       8.5651      0.00000
    446       8.5953      0.00000
    447       8.6053      0.00000
    448       8.6248      0.00000
    449       8.6620      0.00000
    450       8.6882      0.00000
    451       8.7110      0.00000
    452       8.7313      0.00000
    453       8.7532      0.00000
    454       8.8054      0.00000
    455       8.8206      0.00000
    456       8.8467      0.00000
    457       8.8544      0.00000
    458       8.8819      0.00000
    459       8.8946      0.00000
    460       8.9432      0.00000
    461       8.9656      0.00000
    462       8.9774      0.00000
    463       8.9998      0.00000
    464       9.0135      0.00000
    465       9.0268      0.00000
    466       9.0473      0.00000
    467       9.0523      0.00000
    468       9.0907      0.00000
    469       9.1041      0.00000
    470       9.1285      0.00000
    471       9.1414      0.00000
    472       9.1592      0.00000
    473       9.1876      0.00000
    474       9.1931      0.00000
    475       9.2166      0.00000
    476       9.2229      0.00000
    477       9.2317      0.00000
    478       9.2414      0.00000
    479       9.2455      0.00000
    480       9.2687      0.00000
    481       9.2870      0.00000
    482       9.2999      0.00000
    483       9.3280      0.00000
    484       9.3438      0.00000
    485       9.3610      0.00000
    486       9.3633      0.00000
    487       9.3664      0.00000
    488       9.3952      0.00000
    489       9.3990      0.00000
    490       9.4125      0.00000
    491       9.4188      0.00000
    492       9.4315      0.00000
    493       9.4688      0.00000
    494       9.4731      0.00000
    495       9.5006      0.00000
    496       9.5204      0.00000
    497       9.5396      0.00000
    498       9.5428      0.00000
    499       9.5671      0.00000
    500       9.5750      0.00000
    501       9.5835      0.00000
    502       9.5905      0.00000
    503       9.6024      0.00000
    504       9.6136      0.00000
    505       9.6294      0.00000
    506       9.6463      0.00000
    507       9.6572      0.00000
    508       9.6711      0.00000
    509       9.6884      0.00000
    510       9.6996      0.00000
    511       9.7047      0.00000
    512       9.7143      0.00000
    513       9.7240      0.00000
    514       9.7460      0.00000
    515       9.7559      0.00000
    516       9.7851      0.00000
    517       9.8031      0.00000
    518       9.8084      0.00000
    519       9.8287      0.00000
    520       9.8469      0.00000
    521       9.8689      0.00000
    522       9.8695      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16947.97840-16761.38760-15832.14828    17.79186    -7.92888   -55.44854
  Hartree  5564.26034  5658.01311  6094.81961     9.77434     4.05512   -25.47972
  E(xc)   -4053.99915 -4053.30803 -4049.00131     0.15252    -0.25345    -0.12935
  Local   -1895.81895 -2158.62176 -3457.22489   -22.21246    -5.30536    74.23500
  n-local -2183.64574 -2183.12589 -2199.96351     0.74467     0.99124    -0.62737
  augment  1164.21692  1163.24946  1164.76907    -0.47508     0.42818     0.53196
  Kinetic 15140.45287 15120.78618 15066.12660    -9.61045     6.97712     6.67395
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.60863   -50.49104   -48.71923    -3.83459    -1.03602    -0.24407
  in kB     -47.53307   -49.37383   -47.64122    -3.74975    -1.01310    -0.23867
  external pressure =      -48.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.362E+01 0.100E+03   -.113E+03 0.601E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   0.107E-03 0.240E-03 -.172E-03
   0.972E+02 0.261E+01 0.998E+02   -.118E+03 0.510E+01 -.126E+03   0.203E+02 -.770E+01 0.264E+02   0.509E-03 0.414E-03 -.906E-03
   0.106E+03 0.792E+01 0.896E+02   -.124E+03 0.222E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.125E-03 0.329E-03 0.115E-02
   -.884E+02 0.442E+01 -.965E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.208E-03 0.109E-03 -.799E-03
   -.112E+03 0.390E+01 -.105E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.920E+01 -.275E+02   0.431E-03 0.591E-03 0.856E-03
   -.894E+02 -.145E+01 -.100E+03   0.106E+03 -.909E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.215E-03 0.235E-03 -.718E-04
   -.502E+02 0.788E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.867E+00 0.199E+02 0.265E+02   -.313E-03 -.276E-04 -.231E-03
   -.559E+02 0.764E+02 0.100E+03   0.599E+02 -.971E+02 -.127E+03   -.400E+01 0.207E+02 0.270E+02   -.416E-03 0.148E-03 -.876E-03
   -.618E+02 0.897E+02 0.844E+02   0.620E+02 -.110E+03 -.109E+03   -.231E+00 0.202E+02 0.250E+02   -.256E-03 -.504E-04 0.114E-02
   0.401E+02 -.730E+02 -.973E+02   -.388E+02 0.926E+02 0.124E+03   -.130E+01 -.196E+02 -.265E+02   -.431E-03 0.732E-04 -.814E-03
   0.677E+02 -.872E+02 -.105E+03   -.703E+02 0.108E+03 0.132E+03   0.260E+01 -.206E+02 -.276E+02   -.664E-03 -.888E-04 0.792E-03
   0.452E+02 -.748E+02 -.101E+03   -.446E+02 0.945E+02 0.128E+03   -.520E+00 -.197E+02 -.274E+02   -.410E-03 -.481E-04 -.680E-04
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.991E+01 0.269E+02   0.873E-04 -.404E-03 -.238E-03
   -.358E+02 -.827E+02 0.989E+02   0.526E+02 0.918E+02 -.127E+03   -.168E+02 -.914E+01 0.278E+02   0.336E-04 -.360E-03 -.671E-03
   -.434E+02 -.921E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.877E+01 0.262E+02   0.286E-03 -.592E-03 0.891E-03
   0.400E+02 0.688E+02 -.105E+03   -.570E+02 -.764E+02 0.133E+03   0.170E+02 0.758E+01 -.273E+02   -.853E-04 -.371E-03 -.765E-03
   0.546E+02 0.687E+02 -.102E+03   -.726E+02 -.764E+02 0.131E+03   0.180E+02 0.773E+01 -.282E+02   0.286E-03 0.651E-03 0.140E-02
   0.413E+02 0.765E+02 -.102E+03   -.586E+02 -.853E+02 0.129E+03   0.173E+02 0.881E+01 -.278E+02   0.108E-03 -.185E-03 0.611E-05
   -.913E+02 -.486E+01 0.101E+03   0.109E+03 -.436E+01 -.128E+03   -.172E+02 0.922E+01 0.273E+02   -.595E-05 0.235E-03 -.733E-03
   -.997E+02 -.341E+00 0.986E+02   0.116E+03 -.924E+01 -.127E+03   -.164E+02 0.958E+01 0.287E+02   0.657E-03 0.345E-03 -.178E-03
   -.917E+02 -.611E+00 0.103E+03   0.109E+03 -.904E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   0.162E-03 0.283E-03 0.369E-03
   0.855E+02 0.506E+00 -.102E+03   -.102E+03 0.100E+02 0.130E+03   0.161E+02 -.105E+02 -.274E+02   0.230E-04 0.300E-03 -.395E-03
   0.873E+02 0.299E+00 -.898E+02   -.102E+03 0.105E+02 0.117E+03   0.147E+02 -.109E+02 -.274E+02   -.250E-03 0.113E-03 -.114E-04
   0.849E+02 0.564E+01 -.101E+03   -.101E+03 0.427E+01 0.129E+03   0.164E+02 -.992E+01 -.281E+02   0.303E-03 0.372E-04 0.232E-03
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.884E-01 -.200E+02 0.272E+02   -.364E-03 -.118E-03 -.556E-03
   0.586E+02 -.800E+02 0.100E+03   -.585E+02 0.996E+02 -.128E+03   -.116E+00 -.196E+02 0.283E+02   -.612E-03 0.355E-03 -.181E-03
   0.496E+02 -.788E+02 0.104E+03   -.495E+02 0.984E+02 -.130E+03   -.845E-01 -.196E+02 0.266E+02   -.361E-03 0.872E-04 0.302E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.945E+02 0.129E+03   0.136E+01 0.194E+02 -.272E+02   -.346E-03 -.162E-03 -.357E-03
   -.475E+02 0.805E+02 -.840E+02   0.442E+02 -.999E+02 0.110E+03   0.331E+01 0.194E+02 -.256E+02   0.140E-03 -.446E-03 0.473E-04
   -.497E+02 0.761E+02 -.100E+03   0.492E+02 -.960E+02 0.128E+03   0.590E+00 0.199E+02 -.282E+02   -.334E-03 0.845E-04 0.324E-03
   0.425E+02 0.839E+02 0.101E+03   -.594E+02 -.957E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   0.176E-03 -.338E-03 -.654E-03
   0.517E+02 0.621E+02 0.106E+03   -.673E+02 -.723E+02 -.132E+03   0.156E+02 0.102E+02 0.258E+02   -.178E-03 -.103E-02 0.112E-03
   0.459E+02 0.806E+02 0.992E+02   -.632E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.466E-04 -.500E-03 0.310E-03
   -.445E+02 -.763E+02 -.101E+03   0.621E+02 0.855E+02 0.127E+03   -.176E+02 -.923E+01 -.269E+02   0.265E-03 -.147E-03 -.446E-03
   -.498E+02 -.766E+02 -.103E+03   0.679E+02 0.858E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   0.560E-03 -.470E-05 -.277E-04
   -.410E+02 -.832E+02 -.982E+02   0.585E+02 0.940E+02 0.126E+03   -.175E+02 -.108E+02 -.277E+02   -.284E-04 0.176E-04 0.130E-03
   -.650E+02 -.237E+02 -.197E+01   0.908E+02 0.428E+02 0.234E+01   -.258E+02 -.191E+02 -.363E+00   -.893E-04 -.126E-03 -.364E-03
   -.745E+02 -.258E+02 -.930E+01   0.100E+03 0.449E+02 0.108E+02   -.259E+02 -.192E+02 -.146E+01   0.408E-03 -.226E-03 -.541E-03
   -.653E+02 -.249E+02 0.233E+00   0.914E+02 0.438E+02 0.150E+00   -.260E+02 -.189E+02 -.377E+00   0.260E-03 0.134E-03 0.110E-02
   0.618E+02 0.246E+02 0.287E+01   -.877E+02 -.435E+02 -.333E+01   0.259E+02 0.188E+02 0.459E+00   0.158E-03 -.683E-04 -.979E-03
   0.762E+02 0.207E+02 0.131E+01   -.100E+03 -.420E+02 -.172E+01   0.239E+02 0.214E+02 0.402E+00   0.234E-03 -.311E-03 0.659E-03
   0.643E+02 0.228E+02 0.237E+01   -.901E+02 -.419E+02 -.234E+01   0.257E+02 0.191E+02 -.317E-01   0.163E-03 0.840E-04 0.129E-03
   0.523E+02 -.410E+02 -.204E+01   -.818E+02 0.537E+02 0.219E+01   0.295E+02 -.127E+02 -.157E+00   0.113E-03 -.119E-03 -.464E-03
   0.530E+02 -.349E+02 -.607E+01   -.824E+02 0.487E+02 0.582E+01   0.293E+02 -.138E+02 0.247E+00   -.343E-03 -.126E-03 -.631E-03
   0.508E+02 -.487E+02 0.364E+01   -.801E+02 0.617E+02 -.317E+01   0.293E+02 -.130E+02 -.480E+00   -.365E-03 -.420E-04 0.956E-03
   -.522E+02 0.472E+02 0.245E+01   0.813E+02 -.599E+02 -.294E+01   -.292E+02 0.128E+02 0.488E+00   -.107E-03 -.896E-04 -.991E-03
   -.610E+02 0.150E+02 0.414E+01   0.918E+02 -.258E+02 -.450E+01   -.308E+02 0.107E+02 0.373E+00   0.506E-03 -.294E-03 0.865E-03
   -.522E+02 0.426E+02 0.234E+01   0.817E+02 -.553E+02 -.241E+01   -.294E+02 0.128E+02 0.707E-01   -.150E-03 0.481E-04 0.218E-03
   0.112E+02 0.663E+02 0.350E+01   -.749E+01 -.982E+02 -.381E+01   -.376E+01 0.318E+02 0.315E+00   -.831E-04 0.283E-04 -.430E-03
   0.729E+01 0.694E+02 0.383E+01   -.252E+01 -.101E+03 -.439E+01   -.477E+01 0.317E+02 0.548E+00   0.383E-04 -.299E-03 -.726E-03
   0.963E+01 0.707E+02 0.813E+01   -.589E+01 -.103E+03 -.849E+01   -.375E+01 0.319E+02 0.355E+00   -.105E-03 -.308E-03 0.102E-02
   -.878E+01 -.703E+02 -.828E+01   0.531E+01 0.102E+03 0.913E+01   0.346E+01 -.321E+02 -.854E+00   -.992E-04 -.185E-03 -.907E-03
   0.113E+02 -.588E+02 -.390E+01   -.184E+02 0.901E+02 0.408E+01   0.710E+01 -.314E+02 -.188E+00   0.129E-03 -.344E-04 0.734E-03
   -.108E+02 -.660E+02 -.272E+01   0.703E+01 0.978E+02 0.330E+01   0.376E+01 -.318E+02 -.571E+00   -.761E-05 -.223E-03 0.200E-03
   -.859E+02 0.131E+02 0.472E+01   0.114E+03 0.165E+01 -.569E+01   -.285E+02 -.148E+02 0.974E+00   -.108E-03 0.294E-03 -.409E-03
   -.826E+02 0.485E+01 0.214E+02   0.111E+03 0.108E+02 -.250E+02   -.279E+02 -.157E+02 0.361E+01   -.370E-04 0.220E-03 -.480E-03
   -.873E+02 0.166E+02 0.350E+01   0.116E+03 -.156E+01 -.401E+01   -.285E+02 -.150E+02 0.508E+00   -.254E-03 0.191E-03 0.926E-03
   0.856E+02 -.135E+02 -.334E+01   -.114E+03 -.123E+01 0.314E+01   0.286E+02 0.148E+02 0.197E+00   -.316E-03 0.121E-03 -.777E-03
   0.643E+02 0.102E+02 -.175E+02   -.905E+02 -.268E+02 0.194E+02   0.262E+02 0.166E+02 -.187E+01   -.194E-03 0.224E-03 0.714E-03
   0.851E+02 -.122E+02 0.279E+01   -.114E+03 -.262E+01 -.300E+01   0.284E+02 0.148E+02 0.223E+00   -.160E-03 0.218E-03 0.236E-03
   0.321E+02 -.808E+02 0.505E+01   -.592E+02 0.980E+02 -.608E+01   0.270E+02 -.172E+02 0.103E+01   -.283E-03 -.282E-03 -.387E-03
   0.327E+02 -.756E+02 0.693E+01   -.599E+02 0.926E+02 -.975E+01   0.272E+02 -.170E+02 0.282E+01   -.131E-03 -.375E-03 -.416E-03
   0.322E+02 -.867E+02 0.486E+01   -.594E+02 0.104E+03 -.549E+01   0.273E+02 -.175E+02 0.627E+00   -.209E-03 -.408E-03 0.107E-02
   -.336E+02 0.832E+02 -.211E+01   0.608E+02 -.101E+03 0.169E+01   -.272E+02 0.176E+02 0.425E+00   -.201E-03 -.331E-03 -.663E-03
   -.547E+02 0.530E+02 -.236E+01   0.827E+02 -.667E+02 0.327E+01   -.280E+02 0.136E+02 -.918E+00   -.320E-03 -.426E-03 0.514E-03
   -.319E+02 0.800E+02 0.611E+00   0.590E+02 -.973E+02 -.580E+00   -.271E+02 0.172E+02 -.296E-01   -.228E-03 -.336E-03 0.172E-03
   0.551E+02 0.674E+02 -.238E+01   -.566E+02 -.994E+02 0.230E+01   0.141E+01 0.320E+02 0.881E-01   0.295E-03 -.139E-03 -.341E-03
   0.673E+02 0.701E+02 -.953E+01   -.701E+02 -.102E+03 0.100E+02   0.281E+01 0.322E+02 -.487E+00   0.461E-04 -.479E-03 -.653E-03
   0.558E+02 0.639E+02 -.455E+01   -.573E+02 -.960E+02 0.582E+01   0.143E+01 0.321E+02 -.125E+01   0.328E-03 -.229E-03 0.115E-02
   -.519E+02 -.670E+02 0.999E+01   0.532E+02 0.989E+02 -.121E+02   -.139E+01 -.319E+02 0.210E+01   0.151E-03 0.163E-05 -.970E-03
   -.432E+02 -.664E+02 0.178E+02   0.433E+02 0.981E+02 -.214E+02   -.987E-01 -.316E+02 0.358E+01   0.569E-03 0.341E-03 0.161E-03
   -.545E+02 -.686E+02 0.827E+01   0.559E+02 0.101E+03 -.927E+01   -.140E+01 -.321E+02 0.100E+01   0.338E-03 -.370E-04 0.108E-03
   -.114E+00 0.225E+00 0.306E+02   0.290E+00 0.199E+00 -.635E+02   -.177E+00 -.426E+00 0.329E+02   -.161E-04 0.172E-04 -.404E-03
   -.935E+01 -.193E+02 0.180E+02   0.151E+02 0.321E+02 -.480E+02   -.573E+01 -.128E+02 0.300E+02   -.860E-03 -.191E-02 0.510E-02
   0.227E+01 0.349E+01 0.499E+02   -.222E+01 -.309E+01 -.827E+02   -.420E-01 -.394E+00 0.328E+02   -.192E-05 0.100E-03 0.123E-02
   -.364E+00 -.890E+00 0.287E+02   0.975E+00 0.220E+01 -.615E+02   -.615E+00 -.131E+01 0.327E+02   -.773E-05 0.647E-04 -.663E-03
   0.388E+02 0.862E+02 -.372E+01   -.511E+02 -.121E+03 -.121E+02   0.124E+02 0.347E+02 0.158E+02   0.478E-03 0.148E-02 -.124E-02
   0.258E+00 0.233E+00 0.342E+02   -.252E+00 0.772E-01 -.671E+02   -.660E-02 -.311E+00 0.329E+02   -.449E-04 0.135E-04 -.236E-03
   0.106E+03 0.454E+02 0.320E+01   -.104E+03 -.463E+02 -.312E+01   -.190E+01 0.823E+00 -.755E-01   0.316E-03 -.167E-03 -.646E-03
   0.985E+02 0.323E+02 -.155E+02   -.965E+02 -.331E+02 0.147E+02   -.193E+01 0.840E+00 0.772E+00   0.149E-03 -.110E-03 -.692E-03
   0.113E+03 0.485E+02 0.192E+02   -.111E+03 -.493E+02 -.184E+02   -.183E+01 0.802E+00 -.831E+00   0.192E-03 -.469E-03 0.169E-02
   -.107E+03 -.478E+02 -.302E+01   0.105E+03 0.486E+02 0.258E+01   0.198E+01 -.768E+00 0.439E+00   0.406E-03 -.289E-04 -.166E-02
   -.111E+03 -.674E+02 -.775E+01   0.109E+03 0.664E+02 0.782E+01   0.275E+01 0.101E+01 -.945E-01   0.446E-03 -.113E-03 0.123E-02
   -.107E+03 -.466E+02 0.161E+02   0.105E+03 0.474E+02 -.155E+02   0.201E+01 -.783E+00 -.546E+00   0.368E-03 -.115E-03 0.331E-03
   -.965E+02 0.696E+02 0.439E+01   0.962E+02 -.675E+02 -.434E+01   0.343E+00 -.209E+01 -.467E-01   0.377E-04 0.450E-03 -.775E-03
   -.914E+02 0.620E+02 -.164E+02   0.913E+02 -.603E+02 0.152E+02   0.195E+00 -.175E+01 0.116E+01   0.225E-03 0.629E-03 -.698E-03
   -.985E+02 0.794E+02 0.270E+02   0.984E+02 -.773E+02 -.262E+02   0.111E+00 -.206E+01 -.808E+00   0.346E-03 0.701E-03 0.190E-02
   0.899E+02 -.721E+02 -.414E+00   -.897E+02 0.700E+02 0.215E+00   -.264E+00 0.212E+01 0.200E+00   -.765E-04 0.529E-03 -.149E-02
   0.111E+03 -.379E+02 -.534E+01   -.108E+03 0.361E+02 0.552E+01   -.250E+01 0.184E+01 -.182E+00   -.402E-03 0.809E-03 0.950E-03
   0.954E+02 -.698E+02 0.116E+02   -.951E+02 0.677E+02 -.111E+02   -.325E+00 0.212E+01 -.507E+00   -.566E-04 0.437E-03 0.285E-03
   -.109E+02 -.118E+03 0.540E+01   0.931E+01 0.117E+03 -.529E+01   0.162E+01 0.135E+01 -.110E+00   -.344E-03 -.186E-03 -.750E-03
   -.464E+01 -.111E+03 -.155E+02   0.331E+01 0.110E+03 0.147E+02   0.130E+01 0.146E+01 0.777E+00   -.398E-03 0.815E-04 -.705E-03
   -.756E+01 -.120E+03 0.324E+02   0.592E+01 0.119E+03 -.314E+02   0.164E+01 0.121E+01 -.938E+00   -.516E-03 0.391E-04 0.186E-02
   0.142E+02 0.112E+03 -.532E+01   -.126E+02 -.110E+03 0.488E+01   -.169E+01 -.129E+01 0.435E+00   -.211E-03 -.197E-03 -.148E-02
   -.437E+02 0.110E+03 -.496E+01   0.426E+02 -.107E+03 0.490E+01   0.104E+01 -.293E+01 0.564E-01   -.110E-03 -.422E-03 0.102E-02
   0.117E+02 0.117E+03 0.115E+02   -.100E+02 -.116E+03 -.110E+02   -.163E+01 -.131E+01 -.476E+00   -.371E-03 -.270E-03 0.205E-03
   0.405E+01 0.738E+01 -.681E+02   -.381E+01 -.730E+01 0.676E+02   -.247E+00 -.876E-01 0.478E+00   -.136E-03 -.182E-03 -.179E-02
   -.135E+02 -.308E+01 -.316E+02   0.131E+02 0.293E+01 0.325E+02   0.378E+00 0.126E+00 -.930E+00   -.197E-04 -.303E-03 0.204E-02
   0.233E+01 0.411E+00 -.468E+02   -.226E+01 -.408E+00 0.472E+02   -.666E-01 -.844E-02 -.399E+00   0.282E-04 -.243E-04 -.335E-03
   0.168E+01 0.145E+02 0.370E+02   -.155E+01 -.142E+02 -.378E+02   -.127E+00 -.331E+00 0.770E+00   0.320E-04 -.258E-03 -.180E-02
   0.332E+01 -.912E+01 0.676E+02   -.363E+01 0.915E+01 -.666E+02   0.310E+00 -.341E-01 -.961E+00   0.306E-04 -.889E-04 0.199E-02
   -.105E+01 -.635E+00 0.570E+02   0.104E+01 0.635E+00 -.569E+02   0.358E-02 0.148E-03 -.128E+00   0.277E-04 0.112E-04 -.419E-03
   0.462E+01 0.426E+00 -.610E+02   -.448E+01 -.443E+00 0.608E+02   -.138E+00 0.114E-01 0.202E+00   -.125E-04 -.249E-04 -.116E-02
   0.978E+01 -.198E+02 -.631E+02   -.101E+02 0.195E+02 0.624E+02   0.274E+00 0.271E+00 0.762E+00   0.847E-04 -.243E-03 0.171E-03
   0.379E+01 -.170E+01 -.382E+02   -.374E+01 0.168E+01 0.390E+02   -.578E-01 0.790E-02 -.869E+00   0.869E-04 -.586E-04 0.122E-02
   -.551E+01 0.398E+01 0.439E+02   0.546E+01 -.394E+01 -.444E+02   0.445E-01 -.412E-01 0.455E+00   -.608E-06 -.516E-04 -.113E-02
   -.115E+02 0.243E+02 0.309E+02   0.115E+02 -.242E+02 -.319E+02   -.298E-01 -.112E+00 0.970E+00   -.154E-03 -.183E-03 -.384E-04
   -.463E+01 -.151E+01 0.702E+02   0.450E+01 0.153E+01 -.697E+02   0.129E+00 -.233E-01 -.564E+00   -.427E-04 -.168E-04 0.133E-02
   0.103E+02 0.412E+02 0.161E+01   -.114E+02 -.405E+02 -.145E+01   0.102E+01 -.745E+00 -.160E+00   0.242E-04 0.468E-03 -.419E-03
   0.104E+02 0.364E+02 0.673E+01   -.115E+02 -.357E+02 -.669E+01   0.110E+01 -.631E+00 -.384E-01   -.115E-03 0.605E-03 -.551E-03
   0.851E+01 0.453E+02 0.128E+01   -.952E+01 -.445E+02 -.856E+00   0.100E+01 -.820E+00 -.433E+00   -.743E-04 0.750E-03 0.994E-03
   -.672E+01 -.430E+02 -.191E+00   0.770E+01 0.422E+02 0.227E-01   -.982E+00 0.834E+00 0.169E+00   -.209E-04 0.572E-03 -.850E-03
   -.195E+02 -.310E+02 -.550E+01   0.213E+02 0.299E+02 0.538E+01   -.183E+01 0.105E+01 0.114E+00   0.110E-03 0.671E-03 0.706E-03
   -.986E+01 -.409E+02 0.280E+01   0.109E+02 0.401E+02 -.239E+01   -.102E+01 0.788E+00 -.404E+00   0.345E-04 0.640E-03 0.161E-03
   -.411E+02 -.130E+02 0.151E+01   0.409E+02 0.117E+02 -.137E+01   0.163E+00 0.128E+01 -.135E+00   -.415E-03 -.207E-03 -.410E-03
   -.422E+02 -.150E+02 0.262E+01   0.420E+02 0.138E+02 -.307E+01   0.220E+00 0.128E+01 0.449E+00   -.308E-03 -.436E-03 -.501E-03
   -.443E+02 -.137E+02 0.329E+00   0.440E+02 0.126E+02 0.336E+00   0.319E+00 0.113E+01 -.662E+00   -.590E-03 -.525E-03 0.942E-03
   0.404E+02 0.140E+02 0.941E+00   -.401E+02 -.128E+02 -.919E+00   -.256E+00 -.125E+01 -.183E-01   -.447E-03 -.290E-03 -.842E-03
   0.482E+02 -.105E+01 -.131E+01   -.482E+02 0.319E+01 0.140E+01   -.415E-01 -.214E+01 -.102E+00   -.397E-03 -.292E-03 0.645E-03
   0.410E+02 0.124E+02 0.234E+01   -.408E+02 -.111E+02 -.201E+01   -.173E+00 -.132E+01 -.332E+00   -.580E-03 -.377E-03 0.191E-03
   0.314E+02 -.282E+02 -.187E+00   -.303E+02 0.287E+02 0.352E+00   -.113E+01 -.521E+00 -.165E+00   0.336E-03 -.295E-03 -.480E-03
   0.321E+02 -.273E+02 -.712E+01   -.314E+02 0.276E+02 0.675E+01   -.733E+00 -.268E+00 0.375E+00   0.429E-03 -.353E-03 -.674E-03
   0.316E+02 -.351E+02 0.405E+01   -.304E+02 0.355E+02 -.339E+01   -.116E+01 -.438E+00 -.667E+00   0.621E-03 -.341E-03 0.103E-02
   -.300E+02 0.279E+02 0.910E+00   0.287E+02 -.284E+02 -.105E+01   0.125E+01 0.592E+00 0.140E+00   0.331E-03 -.412E-03 -.834E-03
   -.181E+02 0.964E+01 0.869E+01   0.178E+02 -.104E+02 -.699E+01   0.345E+00 0.757E+00 -.170E+01   0.213E-03 -.498E-03 0.625E-03
   -.319E+02 0.287E+02 0.263E+01   0.307E+02 -.291E+02 -.219E+01   0.119E+01 0.454E+00 -.447E+00   0.544E-03 -.316E-03 0.187E-03
   0.121E+01 0.216E+01 -.744E+02   -.137E+01 -.244E+01 0.822E+02   0.150E+00 0.284E+00 -.785E+01   0.827E-05 0.187E-04 -.236E-03
   -.157E+01 -.876E+01 -.754E+02   0.232E+01 0.112E+02 0.831E+02   -.755E+00 -.247E+01 -.765E+01   0.319E-04 0.124E-03 0.194E-03
   -.451E-01 0.438E+00 -.751E+02   0.465E-01 -.504E+00 0.830E+02   -.353E-02 0.615E-01 -.785E+01   -.357E-05 0.294E-05 -.144E-04
   0.347E+00 0.868E+00 -.752E+02   -.395E+00 -.962E+00 0.830E+02   0.456E-01 0.918E-01 -.785E+01   0.251E-05 0.109E-04 -.107E-03
   -.844E+01 -.177E+02 0.374E+02   0.102E+02 0.226E+02 -.413E+02   -.176E+01 -.475E+01 0.393E+01   -.241E-04 -.391E-04 -.517E-04
   0.303E+00 0.127E+01 -.735E+02   -.326E+00 -.141E+01 0.813E+02   0.219E-01 0.138E+00 -.784E+01   -.578E-05 0.102E-04 0.103E-03
   0.958E+01 0.202E+02 -.704E+02   -.109E+02 -.231E+02 0.776E+02   0.137E+01 0.300E+01 -.717E+01   0.653E-04 0.131E-03 -.131E-03
 -----------------------------------------------------------------------------------------------
   -.380E+01 -.138E+02 -.133E+03   -.298E-12 0.160E-12 0.469E-12   0.381E+01 0.138E+02 0.133E+03   -.138E-02 -.425E-02 0.282E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84343      0.70536      0.43011        -0.003191     -0.001210      0.000788
      2.71682      0.62362      7.39269         0.013417      0.008083     -0.010200
      2.84751      0.68407     14.24952        -0.005193     -0.003948      0.001277
      1.89918      7.53855      6.37975        -0.000930     -0.005412     -0.002134
      2.06944      7.56666     13.26604         0.014613      0.003158     -0.003825
      1.89831      7.55706     20.20887         0.003470     -0.002695      0.000311
      7.57005      2.12675      0.44425        -0.001001     -0.001627      0.001221
      7.68106      2.09098      7.40648        -0.012384     -0.001269     -0.009439
      7.48575      2.13004     14.27745        -0.000889      0.001706      0.003771
     -2.67467      6.12825      6.35848        -0.012207     -0.002891      0.002606
     -2.86958      6.22392     13.23433        -0.014758     -0.003696     -0.006876
     -2.71794      6.14303     20.19481        -0.004789     -0.001473     -0.000303
      3.95151      5.46247      0.42168        -0.001892     -0.005757     -0.002160
      3.94217      5.37105      7.32529        -0.005375     -0.009703     -0.003249
      3.92751      5.35624     14.20716        -0.005571     -0.016898     -0.011451
      0.83757      2.93270      6.42333        -0.003255      0.000657     -0.006465
      0.77600      2.75551     13.35611         0.011741      0.055374      0.015170
      0.83776      2.89824     20.22721        -0.001075      0.004171      0.002244
      1.93102      7.61776      3.88471        -0.005501     -0.005509     -0.002535
      1.94797      7.55352     10.77761         0.001156     -0.001628     -0.001163
      1.92322      7.58977     17.70725        -0.004628     -0.002366      0.000305
      2.93105      0.73744      2.93228        -0.000020     -0.003437      0.001064
      3.01641      0.72615      9.88094        -0.003374     -0.008922     -0.004683
      2.90367      0.68658     16.75127         0.002889     -0.006281      0.001264
     -2.71246      6.15926      3.85866        -0.002565     -0.002868      0.001862
     -2.74141      6.17214     10.74774        -0.008779     -0.003549     -0.003270
     -2.73651      6.15075     17.69188        -0.000267     -0.000763      0.000079
      7.46673      2.16784      2.94344        -0.003685     -0.002242      0.001454
      7.34581      2.19045      9.88048         0.007140     -0.012821     -0.004321
      7.45714      2.15890     16.77589        -0.004200     -0.003306      0.004619
      0.83117      2.73901      3.92291        -0.002435     -0.004155     -0.004348
      0.75304      2.43673     10.91133         0.007389      0.000783      0.012472
      0.81879      2.80654     17.72886        -0.000637     -0.005573      0.002757
      3.96801      5.43553      2.92358        -0.001569      0.002255     -0.002117
      3.96732      5.41529      9.83680        -0.000883     -0.021258     -0.003344
      3.95099      5.45447     16.71780        -0.000992      0.015236     -0.010308
     -0.83226      4.03995      1.69816        -0.003149     -0.001313      0.002209
     -0.83485      4.02735      8.69646         0.002615     -0.011280     -0.002154
     -0.86251      4.02602     15.51024        -0.006867      0.000890      0.007479
      5.63654      4.26621      5.10124        -0.004065     -0.005030     -0.001357
      5.66389      4.20622     12.00086         0.005763     -0.014273     -0.004503
      5.62244      4.25604     18.94029        -0.004275     -0.000660     -0.002775
      1.72043      5.54179      1.68251        -0.001898     -0.003331     -0.001032
      1.72030      5.56248      8.59864        -0.002711     -0.010783     -0.000879
      1.70751      5.50997     15.48050        -0.001751     -0.006633     -0.004069
      3.06681      2.74603      5.14987        -0.000971     -0.000090     -0.003409
      3.02925      2.63893     12.07402         0.007794     -0.000255      0.006106
      3.06814      2.75327     18.95069        -0.000322     -0.003575      0.002267
     -0.84851      7.01019      1.65850        -0.002002     -0.002235     -0.001760
     -0.82093      7.00130      8.57044         0.002702     -0.001673     -0.008346
     -0.86152      6.97201     15.46318        -0.000660     -0.004392     -0.005368
      5.67231      1.30658      5.17333        -0.003176     -0.005500     -0.001137
      5.66462      1.24728     12.06755        -0.000988     -0.004097      0.000840
      5.64495      1.28555     18.96845        -0.000398     -0.002103      0.004289
      5.03959      1.04869      1.62057        -0.001284     -0.002451     -0.001449
      5.00060      1.06418      8.41979         0.006259     -0.003922      0.006776
      5.02878      1.01348     15.45391        -0.000897     -0.004991     -0.003505
     -0.24337      7.27391      5.11874        -0.002984     -0.005216      0.001186
     -0.13652      7.18199     12.11834         0.005514     -0.006175      0.005924
     -0.24358      7.24658     18.93636        -0.000223     -0.002642      0.005815
      6.16054      3.85092      1.62831        -0.002697     -0.001651      0.001108
      6.16395      3.84383      8.45906        -0.001138     -0.003905      0.008307
      6.12991      3.85672     15.48041        -0.005131     -0.002111      0.006125
     -1.35266      4.42906      5.09060        -0.004554     -0.000479      0.004131
     -1.37452      4.54478     12.07758         0.000264      0.001049     -0.005449
     -1.36903      4.44330     18.93448        -0.002927     -0.001162      0.001194
      3.16367      3.41994      1.66586        -0.000963     -0.002557      0.003653
      3.09224      3.39408      8.63370        -0.003921     -0.013479     -0.006433
      3.14622      3.38448     15.53001         0.003155     -0.003343      0.013762
      1.62189      4.86542      5.04952        -0.003293     -0.001606     -0.007353
      1.53735      4.68358     11.91341         0.019124      0.015417     -0.027847
      1.62904      4.87730     18.90739         0.000909     -0.002072     -0.004119
      0.01271      0.01307      1.90538        -0.001506     -0.001620      0.000001
      4.72236      8.18574      8.81082         0.010209      0.023288     -0.038710
      4.76820      8.27649     15.74403         0.000873      0.000653     -0.000125
      0.00638     -0.00832      5.37739        -0.004140     -0.002926     -0.002059
      9.61507      0.16072     12.04939         0.014668      0.054515     -0.000974
      0.00584      0.01077     19.16717        -0.000706     -0.000832      0.000824
      1.20454      2.08362      1.67410        -0.001071     -0.002349     -0.000149
      1.12796      1.99992      8.55135         0.004423      0.010520     -0.015407
      1.20329      2.04967     15.57755         0.002272      0.000644      0.002159
      3.57678      6.20332      5.09153        -0.002571     -0.004928     -0.001771
      3.51677      6.03489     12.02793         0.011870      0.008693     -0.014796
      3.58554      6.20702     18.95281         0.000452     -0.002096     -0.001865
      7.17116      0.01443      1.66061        -0.001344     -0.002311      0.000787
      7.11370      0.00654      8.51570         0.005718     -0.010353      0.000021
      7.16854      0.00335     15.53298        -0.000562     -0.002514      0.001920
      2.38890      0.01138      5.09150        -0.002735     -0.004329      0.000087
      2.64847     -0.01544     12.03840         0.000375     -0.006793     -0.002274
      2.40067      0.00340     18.96373        -0.000738     -0.002334      0.001875
     -3.57213      6.21253      1.64975        -0.001969     -0.001827      0.001126
     -3.54153      6.18607      8.48239        -0.026402     -0.004405      0.005045
      5.96023      6.21574     15.50911         0.000889     -0.002348      0.000175
     -1.19116      2.06309      5.10958        -0.002853     -0.001585     -0.000968
      7.97949      2.29411     12.06510        -0.015322     -0.002963     -0.000034
     -1.19238      2.08284     18.97520        -0.000354     -0.001111      0.003041
      0.02985      5.49377      6.82602        -0.004019     -0.004822     -0.001976
      0.02734      5.44253     13.82217         0.006585     -0.018879     -0.002459
      0.01873      5.51343     20.69215        -0.000144     -0.005340      0.000915
      4.73723      2.85179      6.79133         0.002036     -0.010003     -0.000610
      4.73328      2.76977     13.80190        -0.002096      0.000795      0.003064
      4.77186      2.78458     20.66822        -0.001894      0.000865      0.002300
      4.80022      2.75066      3.38480        -0.001223     -0.005392      0.000600
      4.75682      2.70994     10.25143        -0.001991     -0.005570     -0.001719
      4.79276      2.73800     17.26319         0.000066     -0.009582      0.002971
     -0.00600      5.56189      3.36563        -0.004530     -0.000241     -0.000404
     -0.00760      5.59159     10.26939        -0.002330      0.000809     -0.006653
     -0.01164      5.52883     17.23525        -0.001206      0.001515     -0.000131
      3.68646      0.26822      1.65967        -0.001517     -0.003280     -0.000053
      3.67277      0.25219      8.55245         0.004093     -0.004639     -0.002975
      3.67677      0.23183     15.48864        -0.000594     -0.007444     -0.002718
      1.11503      8.04414      5.13480        -0.002725     -0.007057     -0.000203
      1.19803      7.99725     12.06030         0.004110     -0.005216     -0.000803
      1.10966      8.02691     18.96019        -0.000268     -0.004536      0.002791
      7.51202      3.06828      1.67886        -0.001795     -0.001069      0.001708
      7.50632      3.06220      8.59782        -0.000486     -0.005052     -0.001216
      7.47465      3.06636     15.52331        -0.002019      0.001067      0.004711
     -2.69716      5.22283      5.09637        -0.004196     -0.001499      0.003247
     -2.76059      5.27880     12.01439        -0.001967     -0.004410     -0.006167
     -2.72082      5.22689     18.94430        -0.000925     -0.000005     -0.000523
      3.16553      4.98250      1.67469        -0.002574     -0.001653      0.000187
      3.14503      4.95591      8.59301        -0.005260     -0.011235     -0.000729
      3.15122      4.94596     15.49708        -0.002455     -0.002046     -0.004861
      1.61967      3.30482      5.13111        -0.002324     -0.000411     -0.005862
      1.55880      3.12994     12.07166         0.012615      0.020268      0.003538
      1.62427      3.31615     18.95882        -0.002103     -0.000838      0.000261
     -4.78838      8.22790      6.35504        -0.003488      0.000310     -0.001970
      0.16306      0.48520     12.97195        -0.013438     -0.031810      0.022887
      0.00620      0.00271     20.14620        -0.002155     -0.003925      0.000316
      0.00707      0.00122      2.88363        -0.002065     -0.002129      0.000273
      0.34849      0.95101     11.45874         0.045059      0.112910      0.056789
      4.76555      8.25973     16.72380        -0.001577     -0.004625      0.000659
      4.55291      7.81296      9.69713         0.068700      0.150944      0.047586
 -----------------------------------------------------------------------------------
    total drift:                                0.005716     -0.002416     -0.012370


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.65884889 eV

  energy  without entropy=     -941.65884889  energy(sigma->0) =     -941.65884889
 
 d Force = 0.1002184E-02[ 0.768E-03, 0.124E-02]  d Energy = 0.1003088E-02-0.904E-06
 d Force =-0.2281493E+00[-0.229E+00,-0.227E+00]  d Ewald  =-0.2281489E+00-0.476E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.60863     -3.83459     -0.24407
     -3.83459    -50.49104     -1.03602
     -0.24407     -1.03602    -48.71923
  FORCES: max atom, RMS     0.172535    0.022970
  FORCE total and by dimension    0.264901    0.150944
  Stress total and by dimension   85.541693   50.491042
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.339E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.3228
 eigenvalue spectrum of G is  0.3228


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61474.86 KBytes
  max/ min on nodes  :       5760.59       4787.05

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.39: real time    8.43


----------------------------------------- Iteration   77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2787926E-02  (-0.2398506E-01)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8737457 magnetization 

 Broyden mixing:
  rms(total) = 0.10652E-01    rms(broyden)= 0.10580E-01
  rms(prec ) = 0.10870E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.37346904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01134629
  PAW double counting   =    101776.16151742  -101772.40994192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.31960658
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66163711 eV

  energy without entropy =     -941.66163711  energy(sigma->0) =     -941.66163711


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5396134E-03  (-0.6073787E-03)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8736876 magnetization 

 Broyden mixing:
  rms(total) = 0.52882E-02    rms(broyden)= 0.52760E-02
  rms(prec ) = 0.54887E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9864
  0.9864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.36858967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01093270
  PAW double counting   =    101774.83112475  -101771.07915205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32500917
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66217672 eV

  energy without entropy =     -941.66217672  energy(sigma->0) =     -941.66217672


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  5080
 total energy-change (2. order) : 0.3588184E-04  (-0.1697853E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8736400 magnetization 

 Broyden mixing:
  rms(total) = 0.32492E-02    rms(broyden)= 0.32477E-02
  rms(prec ) = 0.33792E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6721
  1.0194  2.3248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.37318273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01100879
  PAW double counting   =    101774.36750401  -101770.61479352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32119410
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66214084 eV

  energy without entropy =     -941.66214084  energy(sigma->0) =     -941.66214084


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4181
 total energy-change (2. order) : 0.2074667E-05  (-0.1194235E-04)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8735669 magnetization 

 Broyden mixing:
  rms(total) = 0.10184E-02    rms(broyden)= 0.10173E-02
  rms(prec ) = 0.10796E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4076
  2.3129  0.9550  0.9550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.38596610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01131581
  PAW double counting   =    101773.66342543  -101769.90949583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30993480
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66213876 eV

  energy without entropy =     -941.66213876  energy(sigma->0) =     -941.66213876


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.24

 eigenvalue-minimisations  :  4494
 total energy-change (2. order) : 0.3455789E-05  (-0.8374289E-06)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8735546 magnetization 

 Broyden mixing:
  rms(total) = 0.43027E-03    rms(broyden)= 0.43014E-03
  rms(prec ) = 0.45320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4142
  2.3941  1.1720  1.1720  0.9187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.38652734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01130688
  PAW double counting   =    101773.60029821  -101769.84626782
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30946195
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66213531 eV

  energy without entropy =     -941.66213531  energy(sigma->0) =     -941.66213531


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   77(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.00: real time    1.01

 eigenvalue-minimisations  :  3398
 total energy-change (2. order) :-0.5694164E-07  (-0.4357818E-06)
 number of electron     863.9999986 magnetization 
 augmentation part      122.8735546 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.79988376
  -Hartree energ DENC   =    -17317.38754323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01131110
  PAW double counting   =    101773.50679560  -101769.75259110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.30862445
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66213537 eV

  energy without entropy =     -941.66213537  energy(sigma->0) =     -941.66213537


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2391       2 -71.5462       3 -71.5851       4 -71.3434       5 -71.8516
       6 -71.2561       7 -71.2275       8 -71.5153       9 -71.6560      10 -71.3454
      11 -71.7630      12 -71.2552      13 -71.2377      14 -71.5109      15 -71.6370
      16 -71.3296      17 -71.8353      18 -71.2613      19 -71.2887      20 -71.8398
      21 -71.3404      22 -71.2116      23 -71.5987      24 -71.4661      25 -71.3174
      26 -71.7816      27 -71.3282      28 -71.2055      29 -71.6645      30 -71.4897
      31 -71.2868      32 -72.1557      33 -71.3602      34 -71.2093      35 -71.6084
      36 -71.4744      37 -71.4473      38 -71.8008      39 -71.7793      40 -71.5599
      41 -72.0942      42 -71.5321      43 -71.4456      44 -71.7384      45 -71.7971
      46 -71.5690      47 -72.0508      48 -71.5392      49 -71.4570      50 -71.7930
      51 -71.7537      52 -71.5303      53 -72.1541      54 -71.5315      55 -71.4331
      56 -71.7722      57 -71.7275      58 -71.5098      59 -72.1917      60 -71.5040
      61 -71.4226      62 -71.7658      63 -71.7394      64 -71.5211      65 -72.1141
      66 -71.5036      67 -71.4291      68 -71.7227      69 -71.7561      70 -71.5287
      71 -72.1611      72 -71.5120      73 -70.9036      74 -71.2662      75 -71.1882
      76 -70.9915      77 -74.0670      78 -70.9744      79 -44.3083      80 -44.7790
      81 -44.5202      82 -44.4167      83 -45.2893      84 -44.4057      85 -44.3070
      86 -44.5835      87 -44.5889      88 -44.4102      89 -44.9814      90 -44.3707
      91 -44.3057      92 -44.6267      93 -44.6123      94 -44.4053      95 -45.1158
      96 -44.3715      97 -44.8585      98 -45.0729      99 -44.6456     100 -44.6795
     101 -45.0517     102 -44.5748     103 -44.6748     104 -45.1307     105 -44.7870
     106 -44.5711     107 -44.9881     108 -44.7368     109 -86.2691     110 -86.6061
     111 -86.5662     112 -86.3547     113 -86.9311     114 -86.3434     115 -86.2633
     116 -86.6184     117 -86.5928     118 -86.3672     119 -86.8653     120 -86.3411
     121 -86.2660     122 -86.5849     123 -86.5976     124 -86.3659     125 -86.9971
     126 -86.3520     127 -35.7050     128 -37.8612     129 -35.6848     130 -35.6319
     131 -36.9316     132 -35.8692     133 -36.1024
 
 
 
 E-fermi :   2.2728     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4050      2.00000
      2     -36.2642      2.00000
      3     -36.2381      2.00000
      4     -36.1942      2.00000
      5     -36.1679      2.00000
      6     -36.1257      2.00000
      7     -36.1135      2.00000
      8     -35.9651      2.00000
      9     -35.9014      2.00000
     10     -35.8935      2.00000
     11     -35.8548      2.00000
     12     -35.8097      2.00000
     13     -35.7824      2.00000
     14     -35.7577      2.00000
     15     -35.7547      2.00000
     16     -35.7360      2.00000
     17     -35.7156      2.00000
     18     -35.7138      2.00000
     19     -35.6933      2.00000
     20     -35.6905      2.00000
     21     -35.6540      2.00000
     22     -35.5413      2.00000
     23     -35.5334      2.00000
     24     -35.5292      2.00000
     25     -35.5282      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4334      2.00000
     29     -35.4309      2.00000
     30     -35.4301      2.00000
     31     -18.9041      2.00000
     32     -18.6565      2.00000
     33     -18.5832      2.00000
     34     -18.4757      2.00000
     35     -18.3566      2.00000
     36     -18.3212      2.00000
     37     -18.3149      2.00000
     38     -18.2808      2.00000
     39     -18.2371      2.00000
     40     -18.2225      2.00000
     41     -18.0964      2.00000
     42     -18.0775      2.00000
     43     -18.0455      2.00000
     44     -18.0352      2.00000
     45     -18.0185      2.00000
     46     -18.0137      2.00000
     47     -17.9651      2.00000
     48     -17.8859      2.00000
     49     -17.8814      2.00000
     50     -17.6991      2.00000
     51     -17.6120      2.00000
     52     -17.5625      2.00000
     53     -17.5280      2.00000
     54     -17.5078      2.00000
     55     -17.4488      2.00000
     56     -17.4426      2.00000
     57     -17.4083      2.00000
     58     -17.3708      2.00000
     59     -17.3609      2.00000
     60     -17.3551      2.00000
     61     -17.3166      2.00000
     62     -17.2950      2.00000
     63     -17.2826      2.00000
     64     -17.2690      2.00000
     65     -17.2395      2.00000
     66     -17.2122      2.00000
     67     -17.2038      2.00000
     68     -17.1899      2.00000
     69     -17.1882      2.00000
     70     -17.1737      2.00000
     71     -17.1592      2.00000
     72     -17.1389      2.00000
     73     -17.1094      2.00000
     74     -17.0992      2.00000
     75     -17.0770      2.00000
     76     -17.0641      2.00000
     77     -17.0558      2.00000
     78     -17.0510      2.00000
     79     -17.0492      2.00000
     80     -17.0404      2.00000
     81     -17.0173      2.00000
     82     -17.0055      2.00000
     83     -17.0025      2.00000
     84     -16.9940      2.00000
     85     -16.9758      2.00000
     86     -16.9669      2.00000
     87     -16.9567      2.00000
     88     -16.9490      2.00000
     89     -16.9426      2.00000
     90     -16.9372      2.00000
     91     -16.9118      2.00000
     92     -16.9025      2.00000
     93     -16.8970      2.00000
     94     -16.8863      2.00000
     95     -16.8820      2.00000
     96     -16.8734      2.00000
     97     -16.8613      2.00000
     98     -16.8519      2.00000
     99     -16.8344      2.00000
    100     -16.8301      2.00000
    101     -16.8264      2.00000
    102     -16.8194      2.00000
    103     -16.8180      2.00000
    104     -16.7914      2.00000
    105     -16.7750      2.00000
    106     -16.7721      2.00000
    107     -16.7639      2.00000
    108     -16.7599      2.00000
    109     -16.7562      2.00000
    110     -16.7346      2.00000
    111     -16.7289      2.00000
    112     -16.7092      2.00000
    113     -16.6951      2.00000
    114     -16.6901      2.00000
    115     -16.6881      2.00000
    116     -16.6775      2.00000
    117     -16.6726      2.00000
    118     -16.6693      2.00000
    119     -16.6632      2.00000
    120     -16.6555      2.00000
    121     -16.6390      2.00000
    122     -16.6309      2.00000
    123     -16.6015      2.00000
    124     -16.5970      2.00000
    125     -16.5739      2.00000
    126     -16.5681      2.00000
    127     -16.5581      2.00000
    128     -16.5556      2.00000
    129     -16.5482      2.00000
    130     -16.5406      2.00000
    131     -16.5383      2.00000
    132     -16.4657      2.00000
    133     -16.4610      2.00000
    134     -16.4444      2.00000
    135     -16.4294      2.00000
    136     -16.4261      2.00000
    137     -16.3991      2.00000
    138     -16.3464      2.00000
    139     -16.3408      2.00000
    140     -15.8081      2.00000
    141     -15.7414      2.00000
    142     -15.7160      2.00000
    143     -15.6980      2.00000
    144     -15.5893      2.00000
    145     -15.5330      2.00000
    146     -15.5042      2.00000
    147     -15.4818      2.00000
    148     -15.4204      2.00000
    149     -15.4106      2.00000
    150     -15.3874      2.00000
    151     -15.3768      2.00000
    152     -15.3674      2.00000
    153     -15.3599      2.00000
    154     -15.3533      2.00000
    155     -15.3060      2.00000
    156     -15.2762      2.00000
    157     -15.2714      2.00000
    158     -15.2343      2.00000
    159     -15.2251      2.00000
    160     -15.2025      2.00000
    161     -15.1994      2.00000
    162     -15.1886      2.00000
    163     -15.1789      2.00000
    164     -15.1777      2.00000
    165     -15.1626      2.00000
    166     -15.1534      2.00000
    167     -15.1450      2.00000
    168     -15.1326      2.00000
    169     -15.1249      2.00000
    170     -15.0931      2.00000
    171     -15.0855      2.00000
    172     -15.0688      2.00000
    173     -15.0597      2.00000
    174     -15.0557      2.00000
    175     -15.0237      2.00000
    176     -14.9804      2.00000
    177     -14.9745      2.00000
    178     -14.9670      2.00000
    179     -14.9573      2.00000
    180     -14.9514      2.00000
    181     -14.9444      2.00000
    182     -14.9347      2.00000
    183     -14.9298      2.00000
    184     -14.9291      2.00000
    185     -14.8926      2.00000
    186     -14.8533      2.00000
    187     -14.8519      2.00000
    188     -14.8386      2.00000
    189     -14.8342      2.00000
    190     -14.8289      2.00000
    191     -14.8051      2.00000
    192     -14.7599      2.00000
    193     -14.7553      2.00000
    194     -14.7428      2.00000
    195     -14.7318      2.00000
    196     -14.5635      2.00000
    197     -14.5389      2.00000
    198     -14.4515      2.00000
    199      -6.5122      2.00000
    200      -5.5357      2.00000
    201      -5.2971      2.00000
    202      -5.2243      2.00000
    203      -5.1585      2.00000
    204      -5.1200      2.00000
    205      -4.9804      2.00000
    206      -4.9508      2.00000
    207      -4.9420      2.00000
    208      -4.9245      2.00000
    209      -4.9095      2.00000
    210      -4.8153      2.00000
    211      -4.7364      2.00000
    212      -4.7297      2.00000
    213      -4.6811      2.00000
    214      -4.6707      2.00000
    215      -4.6435      2.00000
    216      -4.5890      2.00000
    217      -4.5865      2.00000
    218      -3.6416      2.00000
    219      -3.3734      2.00000
    220      -3.3283      2.00000
    221      -3.2291      2.00000
    222      -3.1828      2.00000
    223      -3.0902      2.00000
    224      -3.0807      2.00000
    225      -3.0711      2.00000
    226      -3.0500      2.00000
    227      -3.0226      2.00000
    228      -3.0178      2.00000
    229      -2.9726      2.00000
    230      -2.9337      2.00000
    231      -2.9139      2.00000
    232      -2.8984      2.00000
    233      -2.8757      2.00000
    234      -2.8466      2.00000
    235      -2.8410      2.00000
    236      -2.8351      2.00000
    237      -2.8212      2.00000
    238      -2.8139      2.00000
    239      -2.7876      2.00000
    240      -2.7851      2.00000
    241      -2.7586      2.00000
    242      -2.7454      2.00000
    243      -2.7292      2.00000
    244      -2.7135      2.00000
    245      -2.6636      2.00000
    246      -2.6608      2.00000
    247      -2.6420      2.00000
    248      -2.6346      2.00000
    249      -2.6260      2.00000
    250      -2.6141      2.00000
    251      -2.6018      2.00000
    252      -2.5609      2.00000
    253      -2.5521      2.00000
    254      -2.5320      2.00000
    255      -2.5275      2.00000
    256      -2.5214      2.00000
    257      -2.4728      2.00000
    258      -2.4599      2.00000
    259      -2.4451      2.00000
    260      -2.4393      2.00000
    261      -2.3650      2.00000
    262      -2.3553      2.00000
    263      -2.3508      2.00000
    264      -2.3466      2.00000
    265      -2.3325      2.00000
    266      -2.3214      2.00000
    267      -2.2965      2.00000
    268      -2.2934      2.00000
    269      -2.2881      2.00000
    270      -2.2095      2.00000
    271      -2.1952      2.00000
    272      -2.1895      2.00000
    273      -2.1666      2.00000
    274      -2.1648      2.00000
    275      -2.0956      2.00000
    276      -1.9416      2.00000
    277      -1.6380      2.00000
    278      -1.5281      2.00000
    279      -1.3493      2.00000
    280      -1.2771      2.00000
    281      -1.1237      2.00000
    282      -1.0885      2.00000
    283      -1.0391      2.00000
    284      -1.0018      2.00000
    285      -0.9400      2.00000
    286      -0.8994      2.00000
    287      -0.8862      2.00000
    288      -0.8608      2.00000
    289      -0.8392      2.00000
    290      -0.8232      2.00000
    291      -0.7799      2.00000
    292      -0.7536      2.00000
    293      -0.7266      2.00000
    294      -0.7091      2.00000
    295      -0.6971      2.00000
    296      -0.6736      2.00000
    297      -0.6350      2.00000
    298      -0.6219      2.00000
    299      -0.6064      2.00000
    300      -0.5972      2.00000
    301      -0.5832      2.00000
    302      -0.5737      2.00000
    303      -0.5384      2.00000
    304      -0.5230      2.00000
    305      -0.5183      2.00000
    306      -0.5138      2.00000
    307      -0.4556      2.00000
    308      -0.4323      2.00000
    309      -0.4303      2.00000
    310      -0.4166      2.00000
    311      -0.4108      2.00000
    312      -0.4004      2.00000
    313      -0.3972      2.00000
    314      -0.3813      2.00000
    315      -0.3742      2.00000
    316      -0.3555      2.00000
    317      -0.3071      2.00000
    318      -0.2910      2.00000
    319      -0.2797      2.00000
    320      -0.2766      2.00000
    321      -0.2501      2.00000
    322      -0.2452      2.00000
    323      -0.2374      2.00000
    324      -0.2341      2.00000
    325      -0.1803      2.00000
    326      -0.1787      2.00000
    327      -0.1622      2.00000
    328      -0.1309      2.00000
    329      -0.1124      2.00000
    330      -0.1069      2.00000
    331      -0.0986      2.00000
    332      -0.0939      2.00000
    333      -0.0839      2.00000
    334      -0.0775      2.00000
    335      -0.0356      2.00000
    336      -0.0065      2.00000
    337       0.0038      2.00000
    338       0.0092      2.00000
    339       0.0893      2.00000
    340       0.1084      2.00000
    341       0.1102      2.00000
    342       0.1238      2.00000
    343       0.1415      2.00000
    344       0.1563      2.00000
    345       0.1949      2.00000
    346       0.2047      2.00000
    347       0.2182      2.00000
    348       0.2287      2.00000
    349       0.2522      2.00000
    350       0.2609      2.00000
    351       0.2700      2.00000
    352       0.2890      2.00000
    353       0.3043      2.00000
    354       0.3177      2.00000
    355       0.3696      2.00000
    356       0.3746      2.00000
    357       0.4001      2.00000
    358       0.4032      2.00000
    359       0.4160      2.00000
    360       0.4311      2.00000
    361       0.4434      2.00000
    362       0.4483      2.00000
    363       0.5177      2.00000
    364       0.5191      2.00000
    365       0.5701      2.00000
    366       0.6486      2.00000
    367       0.6504      2.00000
    368       0.7369      2.00000
    369       0.7767      2.00000
    370       0.8341      2.00000
    371       0.8642      2.00000
    372       0.8825      2.00000
    373       0.9056      2.00000
    374       0.9339      2.00000
    375       0.9665      2.00000
    376       0.9784      2.00000
    377       1.0010      2.00000
    378       1.0229      2.00000
    379       1.0348      2.00000
    380       1.0757      2.00000
    381       1.1011      2.00000
    382       1.1197      2.00000
    383       1.1351      2.00000
    384       1.1497      2.00000
    385       1.1573      2.00000
    386       1.1638      2.00000
    387       1.2124      2.00000
    388       1.2238      2.00000
    389       1.2349      2.00000
    390       1.2455      2.00000
    391       1.2567      2.00000
    392       1.2705      2.00000
    393       1.2802      2.00000
    394       1.2838      2.00000
    395       1.3287      2.00000
    396       1.3413      2.00000
    397       1.3792      2.00000
    398       1.3951      2.00000
    399       1.4221      2.00000
    400       1.4345      2.00000
    401       1.4426      2.00000
    402       1.4583      2.00000
    403       1.4669      2.00000
    404       1.4727      2.00000
    405       1.4790      2.00000
    406       1.4983      2.00000
    407       1.5045      2.00000
    408       1.5375      2.00000
    409       1.5604      2.00000
    410       1.5629      2.00000
    411       1.5767      2.00000
    412       1.5849      2.00000
    413       1.6001      2.00000
    414       1.6086      2.00000
    415       1.6477      2.00000
    416       1.6501      2.00000
    417       1.6628      2.00000
    418       1.6864      2.00000
    419       1.7131      2.00000
    420       1.7423      2.00000
    421       1.7511      2.00000
    422       1.7818      2.00000
    423       1.8041      2.00000
    424       1.8150      2.00000
    425       1.8312      2.00000
    426       1.8788      2.00000
    427       1.9113      2.00000
    428       1.9144      2.00000
    429       1.9223      2.00000
    430       1.9901      2.00000
    431       1.9924      2.00000
    432       2.0106      2.00000
    433       6.8299      0.00000
    434       7.6167      0.00000
    435       7.7426      0.00000
    436       8.0408      0.00000
    437       8.1347      0.00000
    438       8.1878      0.00000
    439       8.2097      0.00000
    440       8.3903      0.00000
    441       8.4627      0.00000
    442       8.5102      0.00000
    443       8.5352      0.00000
    444       8.5483      0.00000
    445       8.5583      0.00000
    446       8.5646      0.00000
    447       8.6047      0.00000
    448       8.6656      0.00000
    449       8.6802      0.00000
    450       8.6890      0.00000
    451       8.7202      0.00000
    452       8.7468      0.00000
    453       8.7610      0.00000
    454       8.7743      0.00000
    455       8.8405      0.00000
    456       8.8509      0.00000
    457       8.8533      0.00000
    458       8.8743      0.00000
    459       8.9090      0.00000
    460       8.9340      0.00000
    461       8.9400      0.00000
    462       8.9483      0.00000
    463       8.9550      0.00000
    464       8.9732      0.00000
    465       8.9862      0.00000
    466       9.0017      0.00000
    467       9.0369      0.00000
    468       9.0723      0.00000
    469       9.1161      0.00000
    470       9.1306      0.00000
    471       9.1466      0.00000
    472       9.1599      0.00000
    473       9.1770      0.00000
    474       9.2031      0.00000
    475       9.2164      0.00000
    476       9.2220      0.00000
    477       9.2619      0.00000
    478       9.2726      0.00000
    479       9.2855      0.00000
    480       9.2947      0.00000
    481       9.3119      0.00000
    482       9.3152      0.00000
    483       9.3369      0.00000
    484       9.3374      0.00000
    485       9.3671      0.00000
    486       9.3855      0.00000
    487       9.4049      0.00000
    488       9.4333      0.00000
    489       9.4415      0.00000
    490       9.4479      0.00000
    491       9.4632      0.00000
    492       9.4765      0.00000
    493       9.4939      0.00000
    494       9.4979      0.00000
    495       9.5142      0.00000
    496       9.5211      0.00000
    497       9.5363      0.00000
    498       9.5522      0.00000
    499       9.5867      0.00000
    500       9.5962      0.00000
    501       9.6002      0.00000
    502       9.6200      0.00000
    503       9.6283      0.00000
    504       9.6479      0.00000
    505       9.6602      0.00000
    506       9.6681      0.00000
    507       9.6769      0.00000
    508       9.6905      0.00000
    509       9.7089      0.00000
    510       9.7292      0.00000
    511       9.7394      0.00000
    512       9.7498      0.00000
    513       9.7649      0.00000
    514       9.7803      0.00000
    515       9.7955      0.00000
    516       9.8099      0.00000
    517       9.8132      0.00000
    518       9.8382      0.00000
    519       9.8552      0.00000
    520       9.8585      0.00000
    521       9.8724      0.00000
    522       9.8961      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4050      2.00000
      2     -36.2642      2.00000
      3     -36.2381      2.00000
      4     -36.1942      2.00000
      5     -36.1679      2.00000
      6     -36.1257      2.00000
      7     -36.1135      2.00000
      8     -35.9651      2.00000
      9     -35.9014      2.00000
     10     -35.8935      2.00000
     11     -35.8548      2.00000
     12     -35.8097      2.00000
     13     -35.7824      2.00000
     14     -35.7577      2.00000
     15     -35.7547      2.00000
     16     -35.7360      2.00000
     17     -35.7156      2.00000
     18     -35.7138      2.00000
     19     -35.6933      2.00000
     20     -35.6905      2.00000
     21     -35.6540      2.00000
     22     -35.5413      2.00000
     23     -35.5334      2.00000
     24     -35.5292      2.00000
     25     -35.5282      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4335      2.00000
     29     -35.4309      2.00000
     30     -35.4301      2.00000
     31     -18.9254      2.00000
     32     -18.6907      2.00000
     33     -18.5425      2.00000
     34     -18.4246      2.00000
     35     -18.3767      2.00000
     36     -18.3362      2.00000
     37     -18.3156      2.00000
     38     -18.2617      2.00000
     39     -18.2386      2.00000
     40     -18.1975      2.00000
     41     -18.1143      2.00000
     42     -18.1014      2.00000
     43     -18.0531      2.00000
     44     -18.0354      2.00000
     45     -18.0100      2.00000
     46     -17.9952      2.00000
     47     -17.9781      2.00000
     48     -17.9076      2.00000
     49     -17.8537      2.00000
     50     -17.6635      2.00000
     51     -17.6495      2.00000
     52     -17.5319      2.00000
     53     -17.5218      2.00000
     54     -17.5109      2.00000
     55     -17.4710      2.00000
     56     -17.4540      2.00000
     57     -17.3914      2.00000
     58     -17.3826      2.00000
     59     -17.3500      2.00000
     60     -17.3385      2.00000
     61     -17.3226      2.00000
     62     -17.3034      2.00000
     63     -17.2867      2.00000
     64     -17.2408      2.00000
     65     -17.2234      2.00000
     66     -17.2167      2.00000
     67     -17.2068      2.00000
     68     -17.1992      2.00000
     69     -17.1842      2.00000
     70     -17.1659      2.00000
     71     -17.1591      2.00000
     72     -17.1528      2.00000
     73     -17.1257      2.00000
     74     -17.1101      2.00000
     75     -17.0838      2.00000
     76     -17.0766      2.00000
     77     -17.0603      2.00000
     78     -17.0444      2.00000
     79     -17.0423      2.00000
     80     -17.0329      2.00000
     81     -17.0191      2.00000
     82     -17.0109      2.00000
     83     -17.0060      2.00000
     84     -16.9905      2.00000
     85     -16.9818      2.00000
     86     -16.9683      2.00000
     87     -16.9672      2.00000
     88     -16.9544      2.00000
     89     -16.9432      2.00000
     90     -16.9323      2.00000
     91     -16.9192      2.00000
     92     -16.9155      2.00000
     93     -16.8982      2.00000
     94     -16.8943      2.00000
     95     -16.8857      2.00000
     96     -16.8626      2.00000
     97     -16.8554      2.00000
     98     -16.8490      2.00000
     99     -16.8426      2.00000
    100     -16.8326      2.00000
    101     -16.8189      2.00000
    102     -16.8107      2.00000
    103     -16.8075      2.00000
    104     -16.7927      2.00000
    105     -16.7801      2.00000
    106     -16.7699      2.00000
    107     -16.7640      2.00000
    108     -16.7574      2.00000
    109     -16.7510      2.00000
    110     -16.7428      2.00000
    111     -16.7318      2.00000
    112     -16.7110      2.00000
    113     -16.7083      2.00000
    114     -16.7028      2.00000
    115     -16.6942      2.00000
    116     -16.6918      2.00000
    117     -16.6753      2.00000
    118     -16.6716      2.00000
    119     -16.6517      2.00000
    120     -16.6342      2.00000
    121     -16.6260      2.00000
    122     -16.6192      2.00000
    123     -16.5993      2.00000
    124     -16.5882      2.00000
    125     -16.5816      2.00000
    126     -16.5740      2.00000
    127     -16.5698      2.00000
    128     -16.5544      2.00000
    129     -16.5478      2.00000
    130     -16.5392      2.00000
    131     -16.5308      2.00000
    132     -16.4836      2.00000
    133     -16.4670      2.00000
    134     -16.4362      2.00000
    135     -16.4288      2.00000
    136     -16.4049      2.00000
    137     -16.3960      2.00000
    138     -16.3631      2.00000
    139     -16.3384      2.00000
    140     -15.8038      2.00000
    141     -15.7585      2.00000
    142     -15.7240      2.00000
    143     -15.6527      2.00000
    144     -15.5745      2.00000
    145     -15.5202      2.00000
    146     -15.5084      2.00000
    147     -15.4952      2.00000
    148     -15.4550      2.00000
    149     -15.4113      2.00000
    150     -15.3865      2.00000
    151     -15.3783      2.00000
    152     -15.3627      2.00000
    153     -15.3556      2.00000
    154     -15.3407      2.00000
    155     -15.3006      2.00000
    156     -15.2906      2.00000
    157     -15.2785      2.00000
    158     -15.2443      2.00000
    159     -15.2180      2.00000
    160     -15.2083      2.00000
    161     -15.2028      2.00000
    162     -15.2007      2.00000
    163     -15.1892      2.00000
    164     -15.1789      2.00000
    165     -15.1727      2.00000
    166     -15.1664      2.00000
    167     -15.1490      2.00000
    168     -15.1379      2.00000
    169     -15.1114      2.00000
    170     -15.0940      2.00000
    171     -15.0749      2.00000
    172     -15.0687      2.00000
    173     -15.0500      2.00000
    174     -15.0403      2.00000
    175     -15.0321      2.00000
    176     -15.0101      2.00000
    177     -14.9999      2.00000
    178     -14.9853      2.00000
    179     -14.9776      2.00000
    180     -14.9562      2.00000
    181     -14.9321      2.00000
    182     -14.9205      2.00000
    183     -14.9136      2.00000
    184     -14.8950      2.00000
    185     -14.8828      2.00000
    186     -14.8665      2.00000
    187     -14.8549      2.00000
    188     -14.8463      2.00000
    189     -14.8231      2.00000
    190     -14.8076      2.00000
    191     -14.7929      2.00000
    192     -14.7687      2.00000
    193     -14.7537      2.00000
    194     -14.7301      2.00000
    195     -14.7182      2.00000
    196     -14.5502      2.00000
    197     -14.5298      2.00000
    198     -14.4550      2.00000
    199      -6.5164      2.00000
    200      -5.4484      2.00000
    201      -5.3428      2.00000
    202      -5.2438      2.00000
    203      -5.0874      2.00000
    204      -5.0790      2.00000
    205      -4.9968      2.00000
    206      -4.9785      2.00000
    207      -4.9512      2.00000
    208      -4.9304      2.00000
    209      -4.8822      2.00000
    210      -4.8015      2.00000
    211      -4.7899      2.00000
    212      -4.7463      2.00000
    213      -4.7007      2.00000
    214      -4.6772      2.00000
    215      -4.6632      2.00000
    216      -4.6017      2.00000
    217      -4.5343      2.00000
    218      -3.7692      2.00000
    219      -3.4592      2.00000
    220      -3.3894      2.00000
    221      -3.2669      2.00000
    222      -3.2010      2.00000
    223      -3.1483      2.00000
    224      -3.1194      2.00000
    225      -3.1083      2.00000
    226      -3.0908      2.00000
    227      -3.0542      2.00000
    228      -3.0167      2.00000
    229      -2.9894      2.00000
    230      -2.9632      2.00000
    231      -2.9547      2.00000
    232      -2.9411      2.00000
    233      -2.9355      2.00000
    234      -2.9056      2.00000
    235      -2.8595      2.00000
    236      -2.8342      2.00000
    237      -2.7933      2.00000
    238      -2.7749      2.00000
    239      -2.7727      2.00000
    240      -2.7526      2.00000
    241      -2.7325      2.00000
    242      -2.7236      2.00000
    243      -2.7199      2.00000
    244      -2.7013      2.00000
    245      -2.6887      2.00000
    246      -2.6727      2.00000
    247      -2.6568      2.00000
    248      -2.6332      2.00000
    249      -2.6210      2.00000
    250      -2.5933      2.00000
    251      -2.5860      2.00000
    252      -2.5792      2.00000
    253      -2.5674      2.00000
    254      -2.5361      2.00000
    255      -2.5123      2.00000
    256      -2.4902      2.00000
    257      -2.4804      2.00000
    258      -2.4445      2.00000
    259      -2.4245      2.00000
    260      -2.4011      2.00000
    261      -2.3845      2.00000
    262      -2.3719      2.00000
    263      -2.3416      2.00000
    264      -2.3365      2.00000
    265      -2.2873      2.00000
    266      -2.2742      2.00000
    267      -2.2542      2.00000
    268      -2.2179      2.00000
    269      -2.2026      2.00000
    270      -2.1938      2.00000
    271      -2.1753      2.00000
    272      -2.1464      2.00000
    273      -2.1192      2.00000
    274      -2.0823      2.00000
    275      -2.0278      2.00000
    276      -1.9418      2.00000
    277      -1.6308      2.00000
    278      -1.5611      2.00000
    279      -1.2133      2.00000
    280      -1.1252      2.00000
    281      -1.0862      2.00000
    282      -1.0669      2.00000
    283      -0.9973      2.00000
    284      -0.9915      2.00000
    285      -0.9614      2.00000
    286      -0.8630      2.00000
    287      -0.8509      2.00000
    288      -0.8388      2.00000
    289      -0.8016      2.00000
    290      -0.7805      2.00000
    291      -0.7688      2.00000
    292      -0.7386      2.00000
    293      -0.7298      2.00000
    294      -0.7153      2.00000
    295      -0.6923      2.00000
    296      -0.6804      2.00000
    297      -0.6671      2.00000
    298      -0.6428      2.00000
    299      -0.6178      2.00000
    300      -0.6100      2.00000
    301      -0.5916      2.00000
    302      -0.5590      2.00000
    303      -0.5528      2.00000
    304      -0.5452      2.00000
    305      -0.5273      2.00000
    306      -0.4925      2.00000
    307      -0.4667      2.00000
    308      -0.4639      2.00000
    309      -0.4436      2.00000
    310      -0.4254      2.00000
    311      -0.3991      2.00000
    312      -0.3756      2.00000
    313      -0.3663      2.00000
    314      -0.3662      2.00000
    315      -0.3471      2.00000
    316      -0.3335      2.00000
    317      -0.3039      2.00000
    318      -0.3014      2.00000
    319      -0.2904      2.00000
    320      -0.2837      2.00000
    321      -0.2602      2.00000
    322      -0.2362      2.00000
    323      -0.2283      2.00000
    324      -0.2240      2.00000
    325      -0.2188      2.00000
    326      -0.1986      2.00000
    327      -0.1791      2.00000
    328      -0.1626      2.00000
    329      -0.1528      2.00000
    330      -0.1355      2.00000
    331      -0.1180      2.00000
    332      -0.1166      2.00000
    333      -0.0788      2.00000
    334      -0.0704      2.00000
    335      -0.0507      2.00000
    336      -0.0169      2.00000
    337       0.0063      2.00000
    338       0.0129      2.00000
    339       0.0336      2.00000
    340       0.0432      2.00000
    341       0.0648      2.00000
    342       0.0828      2.00000
    343       0.0882      2.00000
    344       0.1178      2.00000
    345       0.1508      2.00000
    346       0.1729      2.00000
    347       0.2036      2.00000
    348       0.2164      2.00000
    349       0.2329      2.00000
    350       0.2359      2.00000
    351       0.2597      2.00000
    352       0.2793      2.00000
    353       0.3056      2.00000
    354       0.3335      2.00000
    355       0.3461      2.00000
    356       0.3786      2.00000
    357       0.4129      2.00000
    358       0.4232      2.00000
    359       0.4630      2.00000
    360       0.4754      2.00000
    361       0.4880      2.00000
    362       0.5316      2.00000
    363       0.5486      2.00000
    364       0.5601      2.00000
    365       0.6526      2.00000
    366       0.6802      2.00000
    367       0.6919      2.00000
    368       0.7052      2.00000
    369       0.7204      2.00000
    370       0.7684      2.00000
    371       0.8335      2.00000
    372       0.8612      2.00000
    373       0.9115      2.00000
    374       0.9337      2.00000
    375       0.9774      2.00000
    376       1.0061      2.00000
    377       1.0442      2.00000
    378       1.0638      2.00000
    379       1.0761      2.00000
    380       1.0918      2.00000
    381       1.1039      2.00000
    382       1.1185      2.00000
    383       1.1577      2.00000
    384       1.1637      2.00000
    385       1.1957      2.00000
    386       1.2057      2.00000
    387       1.2229      2.00000
    388       1.2444      2.00000
    389       1.2541      2.00000
    390       1.2604      2.00000
    391       1.2744      2.00000
    392       1.2872      2.00000
    393       1.2902      2.00000
    394       1.3209      2.00000
    395       1.3365      2.00000
    396       1.3494      2.00000
    397       1.3686      2.00000
    398       1.3833      2.00000
    399       1.4005      2.00000
    400       1.4080      2.00000
    401       1.4174      2.00000
    402       1.4377      2.00000
    403       1.4458      2.00000
    404       1.4697      2.00000
    405       1.4757      2.00000
    406       1.4827      2.00000
    407       1.4932      2.00000
    408       1.5111      2.00000
    409       1.5146      2.00000
    410       1.5451      2.00000
    411       1.5524      2.00000
    412       1.5706      2.00000
    413       1.6012      2.00000
    414       1.6060      2.00000
    415       1.6149      2.00000
    416       1.6272      2.00000
    417       1.6428      2.00000
    418       1.6524      2.00000
    419       1.6951      2.00000
    420       1.7005      2.00000
    421       1.7158      2.00000
    422       1.7439      2.00000
    423       1.7673      2.00000
    424       1.7832      2.00000
    425       1.7974      2.00000
    426       1.8183      2.00000
    427       1.8342      2.00000
    428       1.8779      2.00000
    429       1.9338      2.00000
    430       1.9652      2.00000
    431       1.9920      2.00000
    432       2.0460      2.00000
    433       7.2714      0.00000
    434       7.9330      0.00000
    435       8.0055      0.00000
    436       8.0731      0.00000
    437       8.0791      0.00000
    438       8.1622      0.00000
    439       8.2261      0.00000
    440       8.3570      0.00000
    441       8.3887      0.00000
    442       8.4437      0.00000
    443       8.4638      0.00000
    444       8.5195      0.00000
    445       8.5662      0.00000
    446       8.5964      0.00000
    447       8.6061      0.00000
    448       8.6131      0.00000
    449       8.6509      0.00000
    450       8.6772      0.00000
    451       8.7110      0.00000
    452       8.7366      0.00000
    453       8.7751      0.00000
    454       8.7979      0.00000
    455       8.8196      0.00000
    456       8.8292      0.00000
    457       8.8634      0.00000
    458       8.8804      0.00000
    459       8.9016      0.00000
    460       8.9179      0.00000
    461       8.9419      0.00000
    462       8.9803      0.00000
    463       9.0000      0.00000
    464       9.0102      0.00000
    465       9.0233      0.00000
    466       9.0403      0.00000
    467       9.0724      0.00000
    468       9.0919      0.00000
    469       9.1016      0.00000
    470       9.1224      0.00000
    471       9.1494      0.00000
    472       9.1571      0.00000
    473       9.1832      0.00000
    474       9.2009      0.00000
    475       9.2079      0.00000
    476       9.2190      0.00000
    477       9.2278      0.00000
    478       9.2565      0.00000
    479       9.2603      0.00000
    480       9.2721      0.00000
    481       9.3007      0.00000
    482       9.3118      0.00000
    483       9.3227      0.00000
    484       9.3354      0.00000
    485       9.3644      0.00000
    486       9.3777      0.00000
    487       9.3939      0.00000
    488       9.4041      0.00000
    489       9.4113      0.00000
    490       9.4128      0.00000
    491       9.4318      0.00000
    492       9.4391      0.00000
    493       9.4643      0.00000
    494       9.4682      0.00000
    495       9.5032      0.00000
    496       9.5158      0.00000
    497       9.5265      0.00000
    498       9.5389      0.00000
    499       9.5551      0.00000
    500       9.5680      0.00000
    501       9.5756      0.00000
    502       9.6002      0.00000
    503       9.6052      0.00000
    504       9.6155      0.00000
    505       9.6211      0.00000
    506       9.6397      0.00000
    507       9.6513      0.00000
    508       9.6609      0.00000
    509       9.6730      0.00000
    510       9.6899      0.00000
    511       9.6983      0.00000
    512       9.7068      0.00000
    513       9.7108      0.00000
    514       9.7317      0.00000
    515       9.7692      0.00000
    516       9.7865      0.00000
    517       9.8051      0.00000
    518       9.8145      0.00000
    519       9.8322      0.00000
    520       9.8489      0.00000
    521       9.8514      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4050      2.00000
      2     -36.2642      2.00000
      3     -36.2381      2.00000
      4     -36.1942      2.00000
      5     -36.1679      2.00000
      6     -36.1257      2.00000
      7     -36.1135      2.00000
      8     -35.9651      2.00000
      9     -35.9014      2.00000
     10     -35.8935      2.00000
     11     -35.8548      2.00000
     12     -35.8097      2.00000
     13     -35.7824      2.00000
     14     -35.7577      2.00000
     15     -35.7547      2.00000
     16     -35.7360      2.00000
     17     -35.7156      2.00000
     18     -35.7138      2.00000
     19     -35.6933      2.00000
     20     -35.6905      2.00000
     21     -35.6540      2.00000
     22     -35.5413      2.00000
     23     -35.5334      2.00000
     24     -35.5292      2.00000
     25     -35.5282      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4335      2.00000
     29     -35.4309      2.00000
     30     -35.4301      2.00000
     31     -18.9254      2.00000
     32     -18.6679      2.00000
     33     -18.5823      2.00000
     34     -18.4112      2.00000
     35     -18.3742      2.00000
     36     -18.3344      2.00000
     37     -18.3198      2.00000
     38     -18.2623      2.00000
     39     -18.2324      2.00000
     40     -18.2031      2.00000
     41     -18.1211      2.00000
     42     -18.1012      2.00000
     43     -18.0445      2.00000
     44     -18.0286      2.00000
     45     -18.0136      2.00000
     46     -17.9927      2.00000
     47     -17.9821      2.00000
     48     -17.9175      2.00000
     49     -17.8495      2.00000
     50     -17.6453      2.00000
     51     -17.6266      2.00000
     52     -17.5784      2.00000
     53     -17.5222      2.00000
     54     -17.4806      2.00000
     55     -17.4551      2.00000
     56     -17.4418      2.00000
     57     -17.4234      2.00000
     58     -17.3950      2.00000
     59     -17.3645      2.00000
     60     -17.3432      2.00000
     61     -17.3224      2.00000
     62     -17.3034      2.00000
     63     -17.2678      2.00000
     64     -17.2357      2.00000
     65     -17.2314      2.00000
     66     -17.2271      2.00000
     67     -17.2146      2.00000
     68     -17.1983      2.00000
     69     -17.1900      2.00000
     70     -17.1731      2.00000
     71     -17.1690      2.00000
     72     -17.1342      2.00000
     73     -17.1201      2.00000
     74     -17.1025      2.00000
     75     -17.0842      2.00000
     76     -17.0671      2.00000
     77     -17.0610      2.00000
     78     -17.0435      2.00000
     79     -17.0360      2.00000
     80     -17.0324      2.00000
     81     -17.0164      2.00000
     82     -17.0127      2.00000
     83     -17.0024      2.00000
     84     -16.9915      2.00000
     85     -16.9807      2.00000
     86     -16.9715      2.00000
     87     -16.9663      2.00000
     88     -16.9642      2.00000
     89     -16.9510      2.00000
     90     -16.9378      2.00000
     91     -16.9222      2.00000
     92     -16.9205      2.00000
     93     -16.8892      2.00000
     94     -16.8881      2.00000
     95     -16.8752      2.00000
     96     -16.8677      2.00000
     97     -16.8552      2.00000
     98     -16.8459      2.00000
     99     -16.8426      2.00000
    100     -16.8266      2.00000
    101     -16.8213      2.00000
    102     -16.8138      2.00000
    103     -16.7942      2.00000
    104     -16.7915      2.00000
    105     -16.7871      2.00000
    106     -16.7789      2.00000
    107     -16.7679      2.00000
    108     -16.7585      2.00000
    109     -16.7525      2.00000
    110     -16.7407      2.00000
    111     -16.7374      2.00000
    112     -16.7249      2.00000
    113     -16.7096      2.00000
    114     -16.6980      2.00000
    115     -16.6949      2.00000
    116     -16.6898      2.00000
    117     -16.6792      2.00000
    118     -16.6617      2.00000
    119     -16.6493      2.00000
    120     -16.6361      2.00000
    121     -16.6251      2.00000
    122     -16.6163      2.00000
    123     -16.5964      2.00000
    124     -16.5918      2.00000
    125     -16.5781      2.00000
    126     -16.5695      2.00000
    127     -16.5666      2.00000
    128     -16.5530      2.00000
    129     -16.5469      2.00000
    130     -16.5402      2.00000
    131     -16.5286      2.00000
    132     -16.4898      2.00000
    133     -16.4675      2.00000
    134     -16.4378      2.00000
    135     -16.4304      2.00000
    136     -16.4009      2.00000
    137     -16.3955      2.00000
    138     -16.3658      2.00000
    139     -16.3363      2.00000
    140     -15.7966      2.00000
    141     -15.7308      2.00000
    142     -15.7285      2.00000
    143     -15.6668      2.00000
    144     -15.5827      2.00000
    145     -15.5298      2.00000
    146     -15.5218      2.00000
    147     -15.5012      2.00000
    148     -15.4274      2.00000
    149     -15.4085      2.00000
    150     -15.3942      2.00000
    151     -15.3870      2.00000
    152     -15.3754      2.00000
    153     -15.3476      2.00000
    154     -15.3295      2.00000
    155     -15.3171      2.00000
    156     -15.2892      2.00000
    157     -15.2686      2.00000
    158     -15.2414      2.00000
    159     -15.2222      2.00000
    160     -15.2203      2.00000
    161     -15.1957      2.00000
    162     -15.1949      2.00000
    163     -15.1815      2.00000
    164     -15.1787      2.00000
    165     -15.1733      2.00000
    166     -15.1661      2.00000
    167     -15.1575      2.00000
    168     -15.1365      2.00000
    169     -15.1107      2.00000
    170     -15.0974      2.00000
    171     -15.0793      2.00000
    172     -15.0673      2.00000
    173     -15.0489      2.00000
    174     -15.0410      2.00000
    175     -15.0257      2.00000
    176     -15.0043      2.00000
    177     -14.9979      2.00000
    178     -14.9889      2.00000
    179     -14.9738      2.00000
    180     -14.9566      2.00000
    181     -14.9342      2.00000
    182     -14.9233      2.00000
    183     -14.9089      2.00000
    184     -14.8950      2.00000
    185     -14.8892      2.00000
    186     -14.8661      2.00000
    187     -14.8541      2.00000
    188     -14.8407      2.00000
    189     -14.8283      2.00000
    190     -14.8095      2.00000
    191     -14.7890      2.00000
    192     -14.7655      2.00000
    193     -14.7581      2.00000
    194     -14.7301      2.00000
    195     -14.7182      2.00000
    196     -14.5507      2.00000
    197     -14.5296      2.00000
    198     -14.4550      2.00000
    199      -6.5153      2.00000
    200      -5.4325      2.00000
    201      -5.3204      2.00000
    202      -5.2958      2.00000
    203      -5.0919      2.00000
    204      -5.0726      2.00000
    205      -4.9937      2.00000
    206      -4.9604      2.00000
    207      -4.9559      2.00000
    208      -4.9328      2.00000
    209      -4.8810      2.00000
    210      -4.8000      2.00000
    211      -4.7899      2.00000
    212      -4.7482      2.00000
    213      -4.7001      2.00000
    214      -4.6739      2.00000
    215      -4.6658      2.00000
    216      -4.6036      2.00000
    217      -4.5349      2.00000
    218      -3.6976      2.00000
    219      -3.5051      2.00000
    220      -3.3957      2.00000
    221      -3.2738      2.00000
    222      -3.2454      2.00000
    223      -3.1753      2.00000
    224      -3.1405      2.00000
    225      -3.0899      2.00000
    226      -3.0754      2.00000
    227      -3.0429      2.00000
    228      -3.0099      2.00000
    229      -2.9834      2.00000
    230      -2.9814      2.00000
    231      -2.9649      2.00000
    232      -2.9570      2.00000
    233      -2.9146      2.00000
    234      -2.8962      2.00000
    235      -2.8674      2.00000
    236      -2.8260      2.00000
    237      -2.8015      2.00000
    238      -2.7920      2.00000
    239      -2.7654      2.00000
    240      -2.7344      2.00000
    241      -2.7271      2.00000
    242      -2.7239      2.00000
    243      -2.7175      2.00000
    244      -2.7019      2.00000
    245      -2.6949      2.00000
    246      -2.6842      2.00000
    247      -2.6530      2.00000
    248      -2.6433      2.00000
    249      -2.6192      2.00000
    250      -2.5911      2.00000
    251      -2.5891      2.00000
    252      -2.5623      2.00000
    253      -2.5555      2.00000
    254      -2.5393      2.00000
    255      -2.5129      2.00000
    256      -2.4958      2.00000
    257      -2.4748      2.00000
    258      -2.4434      2.00000
    259      -2.4281      2.00000
    260      -2.3900      2.00000
    261      -2.3855      2.00000
    262      -2.3740      2.00000
    263      -2.3396      2.00000
    264      -2.3310      2.00000
    265      -2.3009      2.00000
    266      -2.2790      2.00000
    267      -2.2431      2.00000
    268      -2.2156      2.00000
    269      -2.2043      2.00000
    270      -2.1794      2.00000
    271      -2.1752      2.00000
    272      -2.1418      2.00000
    273      -2.1216      2.00000
    274      -2.0848      2.00000
    275      -2.0263      2.00000
    276      -1.9428      2.00000
    277      -1.6307      2.00000
    278      -1.5201      2.00000
    279      -1.2137      2.00000
    280      -1.1569      2.00000
    281      -1.0986      2.00000
    282      -1.0794      2.00000
    283      -0.9976      2.00000
    284      -0.9784      2.00000
    285      -0.9462      2.00000
    286      -0.8865      2.00000
    287      -0.8539      2.00000
    288      -0.8375      2.00000
    289      -0.7979      2.00000
    290      -0.7866      2.00000
    291      -0.7603      2.00000
    292      -0.7380      2.00000
    293      -0.7302      2.00000
    294      -0.7255      2.00000
    295      -0.6881      2.00000
    296      -0.6711      2.00000
    297      -0.6566      2.00000
    298      -0.6480      2.00000
    299      -0.6309      2.00000
    300      -0.6192      2.00000
    301      -0.5939      2.00000
    302      -0.5631      2.00000
    303      -0.5483      2.00000
    304      -0.5408      2.00000
    305      -0.5344      2.00000
    306      -0.4936      2.00000
    307      -0.4777      2.00000
    308      -0.4554      2.00000
    309      -0.4494      2.00000
    310      -0.4223      2.00000
    311      -0.3906      2.00000
    312      -0.3894      2.00000
    313      -0.3797      2.00000
    314      -0.3614      2.00000
    315      -0.3388      2.00000
    316      -0.3220      2.00000
    317      -0.3077      2.00000
    318      -0.2979      2.00000
    319      -0.2853      2.00000
    320      -0.2734      2.00000
    321      -0.2655      2.00000
    322      -0.2450      2.00000
    323      -0.2331      2.00000
    324      -0.2261      2.00000
    325      -0.2085      2.00000
    326      -0.2060      2.00000
    327      -0.1760      2.00000
    328      -0.1569      2.00000
    329      -0.1509      2.00000
    330      -0.1389      2.00000
    331      -0.1153      2.00000
    332      -0.1071      2.00000
    333      -0.0802      2.00000
    334      -0.0683      2.00000
    335      -0.0373      2.00000
    336      -0.0121      2.00000
    337      -0.0040      2.00000
    338       0.0139      2.00000
    339       0.0274      2.00000
    340       0.0473      2.00000
    341       0.0663      2.00000
    342       0.0737      2.00000
    343       0.0761      2.00000
    344       0.1379      2.00000
    345       0.1571      2.00000
    346       0.1625      2.00000
    347       0.1996      2.00000
    348       0.2122      2.00000
    349       0.2289      2.00000
    350       0.2471      2.00000
    351       0.2547      2.00000
    352       0.2785      2.00000
    353       0.3095      2.00000
    354       0.3349      2.00000
    355       0.3402      2.00000
    356       0.3865      2.00000
    357       0.4062      2.00000
    358       0.4306      2.00000
    359       0.4500      2.00000
    360       0.4818      2.00000
    361       0.4902      2.00000
    362       0.5177      2.00000
    363       0.5506      2.00000
    364       0.5613      2.00000
    365       0.6485      2.00000
    366       0.6822      2.00000
    367       0.6962      2.00000
    368       0.7124      2.00000
    369       0.7250      2.00000
    370       0.7722      2.00000
    371       0.8542      2.00000
    372       0.8770      2.00000
    373       0.9154      2.00000
    374       0.9417      2.00000
    375       0.9703      2.00000
    376       1.0014      2.00000
    377       1.0329      2.00000
    378       1.0515      2.00000
    379       1.0676      2.00000
    380       1.0969      2.00000
    381       1.1107      2.00000
    382       1.1291      2.00000
    383       1.1489      2.00000
    384       1.1595      2.00000
    385       1.1779      2.00000
    386       1.2107      2.00000
    387       1.2284      2.00000
    388       1.2452      2.00000
    389       1.2494      2.00000
    390       1.2571      2.00000
    391       1.2700      2.00000
    392       1.2892      2.00000
    393       1.3040      2.00000
    394       1.3325      2.00000
    395       1.3351      2.00000
    396       1.3464      2.00000
    397       1.3738      2.00000
    398       1.3821      2.00000
    399       1.3981      2.00000
    400       1.4115      2.00000
    401       1.4180      2.00000
    402       1.4351      2.00000
    403       1.4425      2.00000
    404       1.4554      2.00000
    405       1.4685      2.00000
    406       1.4834      2.00000
    407       1.4938      2.00000
    408       1.5040      2.00000
    409       1.5195      2.00000
    410       1.5310      2.00000
    411       1.5556      2.00000
    412       1.5801      2.00000
    413       1.5895      2.00000
    414       1.6139      2.00000
    415       1.6177      2.00000
    416       1.6247      2.00000
    417       1.6416      2.00000
    418       1.6678      2.00000
    419       1.6877      2.00000
    420       1.7071      2.00000
    421       1.7223      2.00000
    422       1.7458      2.00000
    423       1.7596      2.00000
    424       1.7870      2.00000
    425       1.8041      2.00000
    426       1.8180      2.00000
    427       1.8334      2.00000
    428       1.8783      2.00000
    429       1.9316      2.00000
    430       1.9666      2.00000
    431       1.9922      2.00000
    432       2.0445      2.00000
    433       7.2819      0.00000
    434       7.8719      0.00000
    435       8.0180      0.00000
    436       8.0795      0.00000
    437       8.1096      0.00000
    438       8.1248      0.00000
    439       8.2783      0.00000
    440       8.3693      0.00000
    441       8.3740      0.00000
    442       8.4427      0.00000
    443       8.4651      0.00000
    444       8.5066      0.00000
    445       8.5255      0.00000
    446       8.5741      0.00000
    447       8.6234      0.00000
    448       8.6437      0.00000
    449       8.6684      0.00000
    450       8.6996      0.00000
    451       8.7464      0.00000
    452       8.7476      0.00000
    453       8.7569      0.00000
    454       8.7912      0.00000
    455       8.8203      0.00000
    456       8.8419      0.00000
    457       8.8818      0.00000
    458       8.8920      0.00000
    459       8.9093      0.00000
    460       8.9266      0.00000
    461       8.9404      0.00000
    462       8.9490      0.00000
    463       8.9763      0.00000
    464       9.0115      0.00000
    465       9.0323      0.00000
    466       9.0371      0.00000
    467       9.0630      0.00000
    468       9.0843      0.00000
    469       9.0988      0.00000
    470       9.1120      0.00000
    471       9.1360      0.00000
    472       9.1477      0.00000
    473       9.1620      0.00000
    474       9.1766      0.00000
    475       9.1948      0.00000
    476       9.2135      0.00000
    477       9.2264      0.00000
    478       9.2394      0.00000
    479       9.2674      0.00000
    480       9.2800      0.00000
    481       9.2983      0.00000
    482       9.3166      0.00000
    483       9.3241      0.00000
    484       9.3384      0.00000
    485       9.3561      0.00000
    486       9.3667      0.00000
    487       9.3748      0.00000
    488       9.3793      0.00000
    489       9.4025      0.00000
    490       9.4229      0.00000
    491       9.4395      0.00000
    492       9.4473      0.00000
    493       9.4577      0.00000
    494       9.4905      0.00000
    495       9.5100      0.00000
    496       9.5162      0.00000
    497       9.5315      0.00000
    498       9.5476      0.00000
    499       9.5538      0.00000
    500       9.5598      0.00000
    501       9.5778      0.00000
    502       9.5943      0.00000
    503       9.6008      0.00000
    504       9.6055      0.00000
    505       9.6255      0.00000
    506       9.6367      0.00000
    507       9.6480      0.00000
    508       9.6520      0.00000
    509       9.6775      0.00000
    510       9.6896      0.00000
    511       9.6978      0.00000
    512       9.7182      0.00000
    513       9.7190      0.00000
    514       9.7458      0.00000
    515       9.7521      0.00000
    516       9.7607      0.00000
    517       9.8103      0.00000
    518       9.8272      0.00000
    519       9.8414      0.00000
    520       9.8530      0.00000
    521       9.8632      0.00000
    522       9.8795      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4050      2.00000
      2     -36.2642      2.00000
      3     -36.2381      2.00000
      4     -36.1942      2.00000
      5     -36.1679      2.00000
      6     -36.1257      2.00000
      7     -36.1135      2.00000
      8     -35.9651      2.00000
      9     -35.9014      2.00000
     10     -35.8935      2.00000
     11     -35.8548      2.00000
     12     -35.8097      2.00000
     13     -35.7824      2.00000
     14     -35.7577      2.00000
     15     -35.7547      2.00000
     16     -35.7360      2.00000
     17     -35.7156      2.00000
     18     -35.7138      2.00000
     19     -35.6933      2.00000
     20     -35.6905      2.00000
     21     -35.6540      2.00000
     22     -35.5413      2.00000
     23     -35.5334      2.00000
     24     -35.5292      2.00000
     25     -35.5282      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4335      2.00000
     29     -35.4309      2.00000
     30     -35.4301      2.00000
     31     -18.9139      2.00000
     32     -18.6637      2.00000
     33     -18.5978      2.00000
     34     -18.4164      2.00000
     35     -18.3811      2.00000
     36     -18.3447      2.00000
     37     -18.2908      2.00000
     38     -18.2808      2.00000
     39     -18.2280      2.00000
     40     -18.2105      2.00000
     41     -18.1209      2.00000
     42     -18.0990      2.00000
     43     -18.0373      2.00000
     44     -18.0351      2.00000
     45     -18.0180      2.00000
     46     -18.0004      2.00000
     47     -17.9799      2.00000
     48     -17.9105      2.00000
     49     -17.8501      2.00000
     50     -17.6730      2.00000
     51     -17.5805      2.00000
     52     -17.5463      2.00000
     53     -17.5229      2.00000
     54     -17.5073      2.00000
     55     -17.4717      2.00000
     56     -17.4276      2.00000
     57     -17.4026      2.00000
     58     -17.3845      2.00000
     59     -17.3556      2.00000
     60     -17.3418      2.00000
     61     -17.3342      2.00000
     62     -17.3114      2.00000
     63     -17.2912      2.00000
     64     -17.2433      2.00000
     65     -17.2225      2.00000
     66     -17.2160      2.00000
     67     -17.2111      2.00000
     68     -17.1933      2.00000
     69     -17.1807      2.00000
     70     -17.1799      2.00000
     71     -17.1667      2.00000
     72     -17.1437      2.00000
     73     -17.1312      2.00000
     74     -17.1120      2.00000
     75     -17.0933      2.00000
     76     -17.0797      2.00000
     77     -17.0642      2.00000
     78     -17.0438      2.00000
     79     -17.0366      2.00000
     80     -17.0262      2.00000
     81     -17.0190      2.00000
     82     -17.0113      2.00000
     83     -16.9984      2.00000
     84     -16.9844      2.00000
     85     -16.9758      2.00000
     86     -16.9683      2.00000
     87     -16.9582      2.00000
     88     -16.9548      2.00000
     89     -16.9501      2.00000
     90     -16.9363      2.00000
     91     -16.9230      2.00000
     92     -16.9205      2.00000
     93     -16.9022      2.00000
     94     -16.8957      2.00000
     95     -16.8857      2.00000
     96     -16.8677      2.00000
     97     -16.8614      2.00000
     98     -16.8481      2.00000
     99     -16.8373      2.00000
    100     -16.8279      2.00000
    101     -16.8199      2.00000
    102     -16.8107      2.00000
    103     -16.7936      2.00000
    104     -16.7844      2.00000
    105     -16.7832      2.00000
    106     -16.7761      2.00000
    107     -16.7673      2.00000
    108     -16.7655      2.00000
    109     -16.7440      2.00000
    110     -16.7371      2.00000
    111     -16.7293      2.00000
    112     -16.7238      2.00000
    113     -16.7093      2.00000
    114     -16.7006      2.00000
    115     -16.6985      2.00000
    116     -16.6832      2.00000
    117     -16.6744      2.00000
    118     -16.6724      2.00000
    119     -16.6515      2.00000
    120     -16.6411      2.00000
    121     -16.6225      2.00000
    122     -16.6164      2.00000
    123     -16.5987      2.00000
    124     -16.5907      2.00000
    125     -16.5842      2.00000
    126     -16.5719      2.00000
    127     -16.5654      2.00000
    128     -16.5528      2.00000
    129     -16.5440      2.00000
    130     -16.5422      2.00000
    131     -16.5311      2.00000
    132     -16.4863      2.00000
    133     -16.4673      2.00000
    134     -16.4339      2.00000
    135     -16.4310      2.00000
    136     -16.3997      2.00000
    137     -16.3982      2.00000
    138     -16.3660      2.00000
    139     -16.3361      2.00000
    140     -15.8159      2.00000
    141     -15.7295      2.00000
    142     -15.7123      2.00000
    143     -15.6567      2.00000
    144     -15.5872      2.00000
    145     -15.5296      2.00000
    146     -15.5213      2.00000
    147     -15.4852      2.00000
    148     -15.4494      2.00000
    149     -15.4099      2.00000
    150     -15.4033      2.00000
    151     -15.3831      2.00000
    152     -15.3542      2.00000
    153     -15.3390      2.00000
    154     -15.3319      2.00000
    155     -15.3210      2.00000
    156     -15.2936      2.00000
    157     -15.2760      2.00000
    158     -15.2410      2.00000
    159     -15.2202      2.00000
    160     -15.2099      2.00000
    161     -15.2089      2.00000
    162     -15.1952      2.00000
    163     -15.1911      2.00000
    164     -15.1729      2.00000
    165     -15.1707      2.00000
    166     -15.1671      2.00000
    167     -15.1610      2.00000
    168     -15.1318      2.00000
    169     -15.1068      2.00000
    170     -15.0943      2.00000
    171     -15.0821      2.00000
    172     -15.0706      2.00000
    173     -15.0466      2.00000
    174     -15.0429      2.00000
    175     -15.0273      2.00000
    176     -15.0075      2.00000
    177     -14.9963      2.00000
    178     -14.9842      2.00000
    179     -14.9784      2.00000
    180     -14.9571      2.00000
    181     -14.9349      2.00000
    182     -14.9199      2.00000
    183     -14.9127      2.00000
    184     -14.8908      2.00000
    185     -14.8873      2.00000
    186     -14.8644      2.00000
    187     -14.8568      2.00000
    188     -14.8437      2.00000
    189     -14.8234      2.00000
    190     -14.8132      2.00000
    191     -14.7918      2.00000
    192     -14.7668      2.00000
    193     -14.7566      2.00000
    194     -14.7297      2.00000
    195     -14.7198      2.00000
    196     -14.5501      2.00000
    197     -14.5292      2.00000
    198     -14.4554      2.00000
    199      -6.5126      2.00000
    200      -5.4376      2.00000
    201      -5.3607      2.00000
    202      -5.2425      2.00000
    203      -5.0857      2.00000
    204      -5.0782      2.00000
    205      -4.9889      2.00000
    206      -4.9677      2.00000
    207      -4.9633      2.00000
    208      -4.9336      2.00000
    209      -4.8782      2.00000
    210      -4.7980      2.00000
    211      -4.7903      2.00000
    212      -4.7507      2.00000
    213      -4.7079      2.00000
    214      -4.6748      2.00000
    215      -4.6597      2.00000
    216      -4.5994      2.00000
    217      -4.5355      2.00000
    218      -3.6945      2.00000
    219      -3.4635      2.00000
    220      -3.3940      2.00000
    221      -3.2714      2.00000
    222      -3.2421      2.00000
    223      -3.1498      2.00000
    224      -3.1115      2.00000
    225      -3.0948      2.00000
    226      -3.0786      2.00000
    227      -3.0660      2.00000
    228      -3.0173      2.00000
    229      -2.9985      2.00000
    230      -2.9796      2.00000
    231      -2.9582      2.00000
    232      -2.9432      2.00000
    233      -2.9198      2.00000
    234      -2.8998      2.00000
    235      -2.8639      2.00000
    236      -2.8331      2.00000
    237      -2.8158      2.00000
    238      -2.7921      2.00000
    239      -2.7672      2.00000
    240      -2.7500      2.00000
    241      -2.7423      2.00000
    242      -2.7375      2.00000
    243      -2.7211      2.00000
    244      -2.7039      2.00000
    245      -2.6944      2.00000
    246      -2.6656      2.00000
    247      -2.6627      2.00000
    248      -2.6327      2.00000
    249      -2.6191      2.00000
    250      -2.5934      2.00000
    251      -2.5761      2.00000
    252      -2.5720      2.00000
    253      -2.5557      2.00000
    254      -2.5537      2.00000
    255      -2.5102      2.00000
    256      -2.4954      2.00000
    257      -2.4745      2.00000
    258      -2.4411      2.00000
    259      -2.4112      2.00000
    260      -2.3971      2.00000
    261      -2.3956      2.00000
    262      -2.3780      2.00000
    263      -2.3428      2.00000
    264      -2.3333      2.00000
    265      -2.3033      2.00000
    266      -2.2797      2.00000
    267      -2.2570      2.00000
    268      -2.2234      2.00000
    269      -2.2042      2.00000
    270      -2.1873      2.00000
    271      -2.1794      2.00000
    272      -2.1458      2.00000
    273      -2.1199      2.00000
    274      -2.0792      2.00000
    275      -2.0190      2.00000
    276      -1.9428      2.00000
    277      -1.6325      2.00000
    278      -1.5800      2.00000
    279      -1.2230      2.00000
    280      -1.1333      2.00000
    281      -1.0730      2.00000
    282      -1.0373      2.00000
    283      -1.0011      2.00000
    284      -0.9733      2.00000
    285      -0.9545      2.00000
    286      -0.8846      2.00000
    287      -0.8685      2.00000
    288      -0.8142      2.00000
    289      -0.8103      2.00000
    290      -0.7839      2.00000
    291      -0.7665      2.00000
    292      -0.7580      2.00000
    293      -0.7202      2.00000
    294      -0.7099      2.00000
    295      -0.6992      2.00000
    296      -0.6846      2.00000
    297      -0.6735      2.00000
    298      -0.6465      2.00000
    299      -0.6299      2.00000
    300      -0.6207      2.00000
    301      -0.6104      2.00000
    302      -0.5573      2.00000
    303      -0.5464      2.00000
    304      -0.5387      2.00000
    305      -0.5233      2.00000
    306      -0.4918      2.00000
    307      -0.4666      2.00000
    308      -0.4540      2.00000
    309      -0.4376      2.00000
    310      -0.4268      2.00000
    311      -0.3831      2.00000
    312      -0.3770      2.00000
    313      -0.3724      2.00000
    314      -0.3525      2.00000
    315      -0.3438      2.00000
    316      -0.3167      2.00000
    317      -0.3090      2.00000
    318      -0.2987      2.00000
    319      -0.2884      2.00000
    320      -0.2786      2.00000
    321      -0.2664      2.00000
    322      -0.2411      2.00000
    323      -0.2312      2.00000
    324      -0.2210      2.00000
    325      -0.2105      2.00000
    326      -0.2048      2.00000
    327      -0.1806      2.00000
    328      -0.1673      2.00000
    329      -0.1407      2.00000
    330      -0.1282      2.00000
    331      -0.1233      2.00000
    332      -0.1180      2.00000
    333      -0.0886      2.00000
    334      -0.0675      2.00000
    335      -0.0517      2.00000
    336      -0.0138      2.00000
    337       0.0070      2.00000
    338       0.0132      2.00000
    339       0.0338      2.00000
    340       0.0461      2.00000
    341       0.0722      2.00000
    342       0.0855      2.00000
    343       0.0915      2.00000
    344       0.1250      2.00000
    345       0.1552      2.00000
    346       0.1725      2.00000
    347       0.1980      2.00000
    348       0.2153      2.00000
    349       0.2225      2.00000
    350       0.2459      2.00000
    351       0.2521      2.00000
    352       0.2801      2.00000
    353       0.3057      2.00000
    354       0.3362      2.00000
    355       0.3505      2.00000
    356       0.3836      2.00000
    357       0.4087      2.00000
    358       0.4229      2.00000
    359       0.4523      2.00000
    360       0.4776      2.00000
    361       0.4939      2.00000
    362       0.5257      2.00000
    363       0.5510      2.00000
    364       0.5553      2.00000
    365       0.6500      2.00000
    366       0.6696      2.00000
    367       0.6800      2.00000
    368       0.7074      2.00000
    369       0.7233      2.00000
    370       0.8365      2.00000
    371       0.8566      2.00000
    372       0.8734      2.00000
    373       0.9191      2.00000
    374       0.9418      2.00000
    375       0.9595      2.00000
    376       1.0013      2.00000
    377       1.0225      2.00000
    378       1.0446      2.00000
    379       1.0536      2.00000
    380       1.0830      2.00000
    381       1.0936      2.00000
    382       1.1060      2.00000
    383       1.1533      2.00000
    384       1.1735      2.00000
    385       1.1994      2.00000
    386       1.2149      2.00000
    387       1.2251      2.00000
    388       1.2439      2.00000
    389       1.2508      2.00000
    390       1.2600      2.00000
    391       1.2707      2.00000
    392       1.2836      2.00000
    393       1.2999      2.00000
    394       1.3296      2.00000
    395       1.3402      2.00000
    396       1.3474      2.00000
    397       1.3720      2.00000
    398       1.3928      2.00000
    399       1.3988      2.00000
    400       1.4094      2.00000
    401       1.4187      2.00000
    402       1.4298      2.00000
    403       1.4349      2.00000
    404       1.4643      2.00000
    405       1.4731      2.00000
    406       1.4803      2.00000
    407       1.5091      2.00000
    408       1.5118      2.00000
    409       1.5235      2.00000
    410       1.5375      2.00000
    411       1.5569      2.00000
    412       1.5724      2.00000
    413       1.5981      2.00000
    414       1.6084      2.00000
    415       1.6152      2.00000
    416       1.6232      2.00000
    417       1.6467      2.00000
    418       1.6605      2.00000
    419       1.6923      2.00000
    420       1.7028      2.00000
    421       1.7141      2.00000
    422       1.7358      2.00000
    423       1.7658      2.00000
    424       1.7812      2.00000
    425       1.8033      2.00000
    426       1.8171      2.00000
    427       1.8381      2.00000
    428       1.8747      2.00000
    429       1.9343      2.00000
    430       1.9674      2.00000
    431       1.9917      2.00000
    432       2.0441      2.00000
    433       7.2237      0.00000
    434       7.9333      0.00000
    435       7.9926      0.00000
    436       8.0670      0.00000
    437       8.0919      0.00000
    438       8.1369      0.00000
    439       8.2701      0.00000
    440       8.3316      0.00000
    441       8.3930      0.00000
    442       8.4693      0.00000
    443       8.4903      0.00000
    444       8.5189      0.00000
    445       8.5652      0.00000
    446       8.5957      0.00000
    447       8.6055      0.00000
    448       8.6251      0.00000
    449       8.6621      0.00000
    450       8.6884      0.00000
    451       8.7111      0.00000
    452       8.7321      0.00000
    453       8.7535      0.00000
    454       8.8054      0.00000
    455       8.8207      0.00000
    456       8.8471      0.00000
    457       8.8543      0.00000
    458       8.8819      0.00000
    459       8.8947      0.00000
    460       8.9433      0.00000
    461       8.9655      0.00000
    462       8.9773      0.00000
    463       8.9996      0.00000
    464       9.0137      0.00000
    465       9.0271      0.00000
    466       9.0473      0.00000
    467       9.0525      0.00000
    468       9.0909      0.00000
    469       9.1044      0.00000
    470       9.1290      0.00000
    471       9.1417      0.00000
    472       9.1592      0.00000
    473       9.1877      0.00000
    474       9.1932      0.00000
    475       9.2167      0.00000
    476       9.2230      0.00000
    477       9.2317      0.00000
    478       9.2415      0.00000
    479       9.2456      0.00000
    480       9.2686      0.00000
    481       9.2875      0.00000
    482       9.3001      0.00000
    483       9.3282      0.00000
    484       9.3439      0.00000
    485       9.3610      0.00000
    486       9.3634      0.00000
    487       9.3665      0.00000
    488       9.3952      0.00000
    489       9.3991      0.00000
    490       9.4124      0.00000
    491       9.4190      0.00000
    492       9.4315      0.00000
    493       9.4688      0.00000
    494       9.4732      0.00000
    495       9.5006      0.00000
    496       9.5205      0.00000
    497       9.5398      0.00000
    498       9.5427      0.00000
    499       9.5671      0.00000
    500       9.5749      0.00000
    501       9.5836      0.00000
    502       9.5909      0.00000
    503       9.6024      0.00000
    504       9.6136      0.00000
    505       9.6293      0.00000
    506       9.6465      0.00000
    507       9.6570      0.00000
    508       9.6709      0.00000
    509       9.6882      0.00000
    510       9.6997      0.00000
    511       9.7046      0.00000
    512       9.7144      0.00000
    513       9.7239      0.00000
    514       9.7458      0.00000
    515       9.7561      0.00000
    516       9.7850      0.00000
    517       9.8031      0.00000
    518       9.8085      0.00000
    519       9.8286      0.00000
    520       9.8471      0.00000
    521       9.8687      0.00000
    522       9.8693      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.14679-16761.44707-15831.67395    17.36849    -7.72283   -55.37680
  Hartree  5564.24271  5658.14250  6095.00685     9.61087     4.05378   -25.49240
  E(xc)   -4053.99829 -4053.30750 -4048.99766     0.15200    -0.25350    -0.12893
  Local   -1895.65285 -2158.82541 -3457.73549   -21.69092    -5.42349    74.21186
  n-local -2183.64629 -2183.12399 -2199.97054     0.72798     0.98911    -0.63292
  augment  1164.21490  1163.25703  1164.75465    -0.46886     0.42310     0.53076
  Kinetic 15140.46533 15120.91581 15065.97032    -9.50277     6.90618     6.65198
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.61780   -50.48515   -48.74233    -3.80321    -1.02765    -0.23645
  in kB     -47.54204   -49.36806   -47.66381    -3.71905    -1.00491    -0.23122
  external pressure =      -48.19 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.362E+01 0.100E+03   -.113E+03 0.601E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.195E-03 -.102E-03 -.129E-03
   0.972E+02 0.271E+01 0.997E+02   -.117E+03 0.502E+01 -.126E+03   0.203E+02 -.772E+01 0.264E+02   0.284E-03 0.352E-03 -.168E-03
   0.106E+03 0.795E+01 0.896E+02   -.124E+03 0.219E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.526E-03 -.220E-03 -.134E-04
   -.884E+02 0.442E+01 -.966E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.904E-04 -.155E-03 -.344E-04
   -.112E+03 0.390E+01 -.105E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.920E+01 -.275E+02   0.748E-03 0.497E-03 -.893E-04
   -.895E+02 -.145E+01 -.100E+03   0.106E+03 -.909E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.124E-03 -.885E-04 -.853E-04
   -.502E+02 0.788E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.868E+00 0.199E+02 0.265E+02   0.178E-04 -.718E-04 -.176E-03
   -.558E+02 0.764E+02 0.100E+03   0.598E+02 -.971E+02 -.127E+03   -.399E+01 0.207E+02 0.270E+02   -.264E-03 -.442E-04 -.830E-04
   -.619E+02 0.897E+02 0.844E+02   0.621E+02 -.110E+03 -.109E+03   -.233E+00 0.202E+02 0.250E+02   0.226E-03 0.238E-04 -.123E-03
   0.401E+02 -.731E+02 -.974E+02   -.388E+02 0.927E+02 0.124E+03   -.130E+01 -.196E+02 -.265E+02   -.586E-03 -.614E-04 -.844E-04
   0.677E+02 -.872E+02 -.105E+03   -.703E+02 0.108E+03 0.132E+03   0.262E+01 -.206E+02 -.275E+02   -.706E-03 0.208E-03 -.191E-03
   0.452E+02 -.748E+02 -.101E+03   -.446E+02 0.945E+02 0.128E+03   -.517E+00 -.197E+02 -.274E+02   -.214E-03 -.168E-04 -.126E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.991E+01 0.269E+02   -.343E-05 -.182E-03 -.204E-03
   -.357E+02 -.827E+02 0.989E+02   0.525E+02 0.918E+02 -.127E+03   -.168E+02 -.914E+01 0.278E+02   0.107E-03 -.127E-03 0.128E-04
   -.434E+02 -.922E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.875E+01 0.262E+02   -.956E-05 -.616E-03 -.309E-03
   0.400E+02 0.688E+02 -.105E+03   -.570E+02 -.764E+02 0.133E+03   0.170E+02 0.758E+01 -.273E+02   -.242E-03 -.233E-03 0.171E-03
   0.547E+02 0.688E+02 -.102E+03   -.727E+02 -.764E+02 0.131E+03   0.180E+02 0.770E+01 -.283E+02   0.233E-03 0.182E-02 0.760E-03
   0.413E+02 0.765E+02 -.102E+03   -.586E+02 -.853E+02 0.129E+03   0.173E+02 0.880E+01 -.278E+02   -.102E-03 0.145E-03 -.131E-04
   -.913E+02 -.488E+01 0.101E+03   0.109E+03 -.435E+01 -.128E+03   -.172E+02 0.922E+01 0.273E+02   -.168E-03 -.210E-03 -.391E-03
   -.997E+02 -.363E+00 0.985E+02   0.116E+03 -.921E+01 -.127E+03   -.164E+02 0.957E+01 0.287E+02   0.757E-04 0.252E-03 0.435E-03
   -.917E+02 -.612E+00 0.103E+03   0.109E+03 -.903E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   -.102E-03 -.575E-04 -.113E-03
   0.855E+02 0.522E+00 -.102E+03   -.102E+03 0.100E+02 0.130E+03   0.161E+02 -.105E+02 -.274E+02   -.441E-04 -.222E-03 -.199E-03
   0.874E+02 0.385E+00 -.899E+02   -.102E+03 0.105E+02 0.117E+03   0.147E+02 -.108E+02 -.274E+02   -.521E-03 -.421E-03 0.394E-03
   0.849E+02 0.566E+01 -.101E+03   -.101E+03 0.426E+01 0.129E+03   0.164E+02 -.992E+01 -.281E+02   0.442E-05 -.286E-03 -.203E-03
   0.518E+02 -.785E+02 0.100E+03   -.519E+02 0.985E+02 -.128E+03   0.864E-01 -.200E+02 0.272E+02   -.162E-03 -.194E-04 -.145E-03
   0.586E+02 -.801E+02 0.100E+03   -.585E+02 0.997E+02 -.128E+03   -.112E+00 -.196E+02 0.283E+02   -.359E-03 0.681E-04 0.399E-03
   0.496E+02 -.788E+02 0.104E+03   -.495E+02 0.984E+02 -.130E+03   -.856E-01 -.196E+02 0.266E+02   -.647E-04 0.676E-04 -.113E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.144E-03 -.933E-04 -.152E-03
   -.475E+02 0.806E+02 -.840E+02   0.442E+02 -.999E+02 0.110E+03   0.330E+01 0.194E+02 -.256E+02   0.609E-03 -.496E-03 0.397E-03
   -.498E+02 0.761E+02 -.100E+03   0.492E+02 -.961E+02 0.128E+03   0.591E+00 0.199E+02 -.282E+02   -.138E-03 -.111E-03 -.899E-04
   0.425E+02 0.839E+02 0.101E+03   -.594E+02 -.958E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.108E-03 -.202E-03 -.363E-03
   0.517E+02 0.620E+02 0.106E+03   -.673E+02 -.722E+02 -.132E+03   0.156E+02 0.102E+02 0.258E+02   -.118E-03 -.761E-03 0.642E-03
   0.459E+02 0.807E+02 0.992E+02   -.632E+02 -.908E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.557E-05 -.329E-03 -.809E-04
   -.445E+02 -.763E+02 -.101E+03   0.622E+02 0.855E+02 0.127E+03   -.176E+02 -.923E+01 -.269E+02   0.367E-04 0.175E-03 -.302E-03
   -.498E+02 -.768E+02 -.103E+03   0.679E+02 0.860E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   0.401E-03 -.820E-03 0.242E-03
   -.410E+02 -.832E+02 -.981E+02   0.585E+02 0.941E+02 0.126E+03   -.175E+02 -.108E+02 -.277E+02   0.422E-04 0.761E-03 -.480E-03
   -.650E+02 -.237E+02 -.195E+01   0.908E+02 0.428E+02 0.231E+01   -.258E+02 -.191E+02 -.364E+00   -.906E-04 0.474E-04 -.169E-03
   -.744E+02 -.258E+02 -.940E+01   0.100E+03 0.450E+02 0.109E+02   -.259E+02 -.192E+02 -.147E+01   0.281E-03 -.541E-03 0.336E-03
   -.653E+02 -.249E+02 0.235E+00   0.913E+02 0.438E+02 0.151E+00   -.260E+02 -.189E+02 -.378E+00   -.174E-03 -.353E-04 -.176E-04
   0.618E+02 0.246E+02 0.285E+01   -.877E+02 -.435E+02 -.332E+01   0.259E+02 0.188E+02 0.462E+00   0.167E-04 -.254E-04 -.227E-03
   0.762E+02 0.206E+02 0.126E+01   -.100E+03 -.420E+02 -.166E+01   0.239E+02 0.214E+02 0.399E+00   0.542E-03 -.419E-03 0.103E-03
   0.643E+02 0.228E+02 0.244E+01   -.901E+02 -.419E+02 -.241E+01   0.257E+02 0.191E+02 -.285E-01   -.976E-04 0.816E-04 -.135E-03
   0.523E+02 -.410E+02 -.201E+01   -.818E+02 0.537E+02 0.217E+01   0.295E+02 -.127E+02 -.159E+00   -.591E-04 -.144E-03 -.297E-03
   0.530E+02 -.350E+02 -.610E+01   -.823E+02 0.488E+02 0.585E+01   0.293E+02 -.138E+02 0.247E+00   -.315E-03 -.516E-03 0.165E-03
   0.508E+02 -.488E+02 0.362E+01   -.801E+02 0.618E+02 -.315E+01   0.293E+02 -.130E+02 -.481E+00   -.134E-03 -.407E-03 -.278E-03
   -.522E+02 0.471E+02 0.243E+01   0.813E+02 -.599E+02 -.292E+01   -.292E+02 0.128E+02 0.482E+00   -.348E-04 -.145E-03 -.311E-03
   -.609E+02 0.152E+02 0.412E+01   0.917E+02 -.260E+02 -.448E+01   -.308E+02 0.108E+02 0.370E+00   0.849E-04 -.167E-03 0.541E-03
   -.522E+02 0.425E+02 0.239E+01   0.817E+02 -.553E+02 -.246E+01   -.294E+02 0.128E+02 0.687E-01   -.375E-04 -.197E-03 0.630E-05
   0.113E+02 0.663E+02 0.354E+01   -.750E+01 -.982E+02 -.386E+01   -.376E+01 0.318E+02 0.317E+00   -.150E-03 -.109E-03 -.234E-03
   0.743E+01 0.694E+02 0.377E+01   -.267E+01 -.101E+03 -.433E+01   -.476E+01 0.317E+02 0.556E+00   0.385E-04 0.396E-04 0.919E-04
   0.963E+01 0.707E+02 0.826E+01   -.587E+01 -.103E+03 -.863E+01   -.375E+01 0.319E+02 0.364E+00   -.272E-03 -.624E-05 -.265E-03
   -.879E+01 -.703E+02 -.827E+01   0.532E+01 0.102E+03 0.912E+01   0.346E+01 -.321E+02 -.854E+00   -.143E-03 -.108E-03 -.185E-03
   0.114E+02 -.587E+02 -.395E+01   -.185E+02 0.900E+02 0.414E+01   0.711E+01 -.314E+02 -.191E+00   0.158E-03 0.220E-04 0.289E-03
   -.108E+02 -.660E+02 -.271E+01   0.704E+01 0.978E+02 0.329E+01   0.376E+01 -.318E+02 -.574E+00   -.380E-04 -.516E-04 0.463E-04
   -.859E+02 0.131E+02 0.477E+01   0.114E+03 0.164E+01 -.575E+01   -.285E+02 -.148E+02 0.976E+00   -.168E-04 -.852E-04 -.221E-03
   -.827E+02 0.493E+01 0.212E+02   0.111E+03 0.108E+02 -.248E+02   -.279E+02 -.157E+02 0.360E+01   0.194E-04 -.173E-03 0.563E-03
   -.873E+02 0.166E+02 0.358E+01   0.116E+03 -.158E+01 -.409E+01   -.285E+02 -.150E+02 0.511E+00   -.988E-04 -.161E-03 -.219E-03
   0.856E+02 -.135E+02 -.338E+01   -.114E+03 -.122E+01 0.319E+01   0.286E+02 0.148E+02 0.195E+00   -.181E-03 -.203E-03 -.141E-03
   0.643E+02 0.102E+02 -.176E+02   -.906E+02 -.268E+02 0.195E+02   0.262E+02 0.166E+02 -.188E+01   -.214E-03 -.155E-03 0.406E-03
   0.852E+02 -.122E+02 0.281E+01   -.114E+03 -.262E+01 -.302E+01   0.284E+02 0.148E+02 0.219E+00   -.582E-04 -.907E-04 0.127E-03
   0.321E+02 -.808E+02 0.507E+01   -.592E+02 0.980E+02 -.610E+01   0.270E+02 -.172E+02 0.103E+01   -.926E-04 0.213E-04 -.168E-03
   0.326E+02 -.757E+02 0.687E+01   -.598E+02 0.927E+02 -.967E+01   0.272E+02 -.170E+02 0.282E+01   0.323E-04 -.916E-04 0.648E-03
   0.322E+02 -.867E+02 0.488E+01   -.594E+02 0.104E+03 -.550E+01   0.273E+02 -.175E+02 0.625E+00   -.529E-04 -.911E-04 0.311E-04
   -.336E+02 0.832E+02 -.213E+01   0.608E+02 -.101E+03 0.171E+01   -.272E+02 0.176E+02 0.424E+00   -.218E-03 0.124E-04 0.239E-04
   -.548E+02 0.530E+02 -.236E+01   0.828E+02 -.666E+02 0.327E+01   -.280E+02 0.136E+02 -.917E+00   -.405E-04 -.163E-03 0.424E-04
   -.319E+02 0.800E+02 0.656E+00   0.590E+02 -.973E+02 -.625E+00   -.271E+02 0.172E+02 -.299E-01   -.109E-03 -.366E-04 0.250E-04
   0.551E+02 0.674E+02 -.237E+01   -.565E+02 -.994E+02 0.229E+01   0.141E+01 0.320E+02 0.829E-01   -.342E-05 -.569E-04 -.123E-03
   0.672E+02 0.701E+02 -.958E+01   -.700E+02 -.102E+03 0.101E+02   0.281E+01 0.322E+02 -.482E+00   -.353E-03 -.660E-03 0.885E-04
   0.558E+02 0.639E+02 -.465E+01   -.572E+02 -.959E+02 0.593E+01   0.142E+01 0.321E+02 -.127E+01   -.370E-04 -.280E-03 0.272E-03
   -.518E+02 -.670E+02 0.998E+01   0.532E+02 0.989E+02 -.121E+02   -.138E+01 -.319E+02 0.210E+01   -.132E-03 -.732E-05 -.471E-03
   -.431E+02 -.664E+02 0.179E+02   0.432E+02 0.981E+02 -.215E+02   -.105E+00 -.316E+02 0.361E+01   0.488E-03 -.128E-03 -.508E-03
   -.546E+02 -.686E+02 0.835E+01   0.560E+02 0.101E+03 -.936E+01   -.140E+01 -.321E+02 0.101E+01   0.205E-04 -.757E-04 -.168E-03
   -.114E+00 0.224E+00 0.306E+02   0.291E+00 0.201E+00 -.636E+02   -.178E+00 -.427E+00 0.329E+02   -.288E-05 -.957E-04 -.191E-03
   -.919E+01 -.188E+02 0.180E+02   0.148E+02 0.314E+02 -.481E+02   -.563E+01 -.126E+02 0.301E+02   0.829E-03 0.142E-02 -.151E-02
   0.226E+01 0.347E+01 0.500E+02   -.222E+01 -.307E+01 -.828E+02   -.468E-01 -.402E+00 0.328E+02   0.157E-03 0.884E-04 -.262E-03
   -.375E+00 -.876E+00 0.287E+02   0.985E+00 0.218E+01 -.615E+02   -.614E+00 -.131E+01 0.327E+02   -.190E-04 -.112E-03 -.456E-04
   0.388E+02 0.865E+02 -.353E+01   -.511E+02 -.121E+03 -.125E+02   0.123E+02 0.346E+02 0.160E+02   0.974E-03 0.258E-02 0.169E-04
   0.260E+00 0.226E+00 0.342E+02   -.252E+00 0.891E-01 -.671E+02   -.925E-02 -.316E+00 0.329E+02   0.364E-04 -.274E-04 -.691E-04
   0.106E+03 0.455E+02 0.327E+01   -.104E+03 -.463E+02 -.320E+01   -.190E+01 0.823E+00 -.769E-01   -.686E-04 -.118E-03 -.526E-03
   0.985E+02 0.324E+02 -.158E+02   -.965E+02 -.332E+02 0.150E+02   -.193E+01 0.845E+00 0.785E+00   -.430E-03 -.444E-03 0.968E-03
   0.113E+03 0.486E+02 0.193E+02   -.111E+03 -.494E+02 -.185E+02   -.183E+01 0.801E+00 -.833E+00   -.194E-03 -.228E-03 -.687E-03
   -.107E+03 -.478E+02 -.308E+01   0.105E+03 0.486E+02 0.263E+01   0.198E+01 -.767E+00 0.440E+00   0.205E-03 0.198E-03 -.261E-03
   -.112E+03 -.678E+02 -.787E+01   0.109E+03 0.668E+02 0.794E+01   0.275E+01 0.101E+01 -.889E-01   0.717E-03 0.424E-03 0.762E-03
   -.107E+03 -.466E+02 0.162E+02   0.105E+03 0.474E+02 -.156E+02   0.201E+01 -.783E+00 -.547E+00   0.955E-04 0.374E-04 -.247E-03
   -.966E+02 0.696E+02 0.445E+01   0.962E+02 -.675E+02 -.440E+01   0.343E+00 -.209E+01 -.469E-01   0.400E-04 0.392E-04 -.372E-03
   -.915E+02 0.621E+02 -.165E+02   0.913E+02 -.604E+02 0.154E+02   0.195E+00 -.175E+01 0.116E+01   0.254E-03 0.306E-03 0.243E-03
   -.985E+02 0.794E+02 0.271E+02   0.984E+02 -.773E+02 -.263E+02   0.112E+00 -.206E+01 -.808E+00   0.303E-03 0.212E-03 -.191E-03
   0.900E+02 -.721E+02 -.446E+00   -.897E+02 0.699E+02 0.247E+00   -.265E+00 0.212E+01 0.199E+00   -.294E-03 -.981E-04 -.202E-03
   0.111E+03 -.379E+02 -.540E+01   -.108E+03 0.360E+02 0.558E+01   -.250E+01 0.184E+01 -.182E+00   -.824E-03 0.800E-04 0.323E-03
   0.954E+02 -.699E+02 0.117E+02   -.950E+02 0.677E+02 -.112E+02   -.324E+00 0.212E+01 -.508E+00   -.110E-03 -.308E-04 -.275E-03
   -.109E+02 -.118E+03 0.546E+01   0.933E+01 0.117E+03 -.534E+01   0.162E+01 0.135E+01 -.111E+00   0.391E-04 0.537E-04 -.307E-03
   -.484E+01 -.111E+03 -.156E+02   0.350E+01 0.110E+03 0.148E+02   0.131E+01 0.146E+01 0.774E+00   0.158E-03 0.175E-03 0.392E-03
   -.756E+01 -.120E+03 0.325E+02   0.592E+01 0.119E+03 -.316E+02   0.164E+01 0.121E+01 -.941E+00   0.316E-04 0.368E-03 -.471E-03
   0.142E+02 0.112E+03 -.530E+01   -.125E+02 -.110E+03 0.486E+01   -.169E+01 -.129E+01 0.433E+00   0.735E-04 -.663E-04 -.143E-03
   -.439E+02 0.110E+03 -.507E+01   0.428E+02 -.107E+03 0.501E+01   0.105E+01 -.292E+01 0.582E-01   0.981E-03 -.156E-03 0.541E-03
   0.117E+02 0.117E+03 0.116E+02   -.100E+02 -.116E+03 -.111E+02   -.163E+01 -.131E+01 -.476E+00   0.900E-04 -.115E-04 -.900E-04
   0.412E+01 0.733E+01 -.682E+02   -.388E+01 -.725E+01 0.677E+02   -.245E+00 -.882E-01 0.479E+00   -.211E-03 -.226E-03 0.195E-03
   -.134E+02 -.334E+01 -.315E+02   0.130E+02 0.319E+01 0.324E+02   0.376E+00 0.131E+00 -.933E+00   -.494E-03 -.229E-03 0.101E-03
   0.234E+01 0.392E+00 -.467E+02   -.228E+01 -.389E+00 0.471E+02   -.666E-01 -.807E-02 -.400E+00   -.904E-04 -.984E-04 -.238E-03
   0.161E+01 0.144E+02 0.370E+02   -.148E+01 -.141E+02 -.378E+02   -.127E+00 -.329E+00 0.771E+00   0.190E-03 -.118E-03 0.349E-04
   0.327E+01 -.902E+01 0.676E+02   -.358E+01 0.906E+01 -.666E+02   0.312E+00 -.362E-01 -.959E+00   0.850E-04 -.256E-03 0.617E-04
   -.106E+01 -.629E+00 0.571E+02   0.106E+01 0.630E+00 -.570E+02   0.410E-02 -.902E-04 -.129E+00   0.383E-04 -.281E-04 -.240E-03
   0.460E+01 0.408E+00 -.610E+02   -.446E+01 -.425E+00 0.608E+02   -.137E+00 0.116E-01 0.201E+00   0.501E-04 -.686E-04 -.492E-03
   0.979E+01 -.196E+02 -.632E+02   -.101E+02 0.194E+02 0.625E+02   0.273E+00 0.269E+00 0.763E+00   0.197E-03 -.302E-03 0.838E-03
   0.381E+01 -.173E+01 -.381E+02   -.375E+01 0.171E+01 0.390E+02   -.574E-01 0.842E-02 -.868E+00   -.225E-04 -.158E-03 -.136E-03
   -.546E+01 0.399E+01 0.440E+02   0.541E+01 -.395E+01 -.444E+02   0.439E-01 -.418E-01 0.454E+00   -.186E-03 -.494E-04 -.512E-03
   -.113E+02 0.242E+02 0.308E+02   0.113E+02 -.241E+02 -.318E+02   -.341E-01 -.111E+00 0.970E+00   -.662E-03 -.201E-03 0.529E-03
   -.464E+01 -.154E+01 0.703E+02   0.451E+01 0.156E+01 -.697E+02   0.129E+00 -.229E-01 -.563E+00   -.108E-03 -.759E-04 -.117E-03
   0.104E+02 0.412E+02 0.164E+01   -.114E+02 -.405E+02 -.148E+01   0.102E+01 -.744E+00 -.160E+00   0.743E-05 0.223E-04 -.153E-03
   0.105E+02 0.364E+02 0.665E+01   -.116E+02 -.358E+02 -.661E+01   0.110E+01 -.627E+00 -.388E-01   -.276E-03 0.640E-04 0.531E-03
   0.852E+01 0.453E+02 0.136E+01   -.952E+01 -.445E+02 -.925E+00   0.100E+01 -.817E+00 -.435E+00   -.174E-03 0.165E-03 -.854E-04
   -.673E+01 -.430E+02 -.219E+00   0.771E+01 0.422E+02 0.487E-01   -.982E+00 0.834E+00 0.170E+00   0.854E-04 0.163E-03 -.113E-03
   -.194E+02 -.309E+02 -.556E+01   0.212E+02 0.299E+02 0.545E+01   -.183E+01 0.105E+01 0.117E+00   -.159E-03 0.316E-03 0.265E-03
   -.987E+01 -.409E+02 0.283E+01   0.109E+02 0.401E+02 -.242E+01   -.102E+01 0.790E+00 -.404E+00   -.657E-05 0.726E-04 -.164E-03
   -.411E+02 -.129E+02 0.153E+01   0.409E+02 0.117E+02 -.140E+01   0.162E+00 0.127E+01 -.134E+00   0.812E-04 0.985E-04 -.257E-03
   -.423E+02 -.151E+02 0.256E+01   0.420E+02 0.138E+02 -.301E+01   0.221E+00 0.128E+01 0.450E+00   0.207E-03 0.173E-03 0.450E-03
   -.443E+02 -.137E+02 0.360E+00   0.440E+02 0.126E+02 0.306E+00   0.316E+00 0.113E+01 -.661E+00   0.194E-03 -.318E-04 -.425E-03
   0.404E+02 0.140E+02 0.899E+00   -.401E+02 -.127E+02 -.877E+00   -.257E+00 -.125E+01 -.192E-01   0.134E-03 0.196E-03 -.173E-03
   0.481E+02 -.113E+01 -.135E+01   -.481E+02 0.326E+01 0.144E+01   -.396E-01 -.214E+01 -.996E-01   0.164E-03 0.329E-03 0.411E-03
   0.410E+02 0.125E+02 0.238E+01   -.408E+02 -.111E+02 -.205E+01   -.176E+00 -.132E+01 -.332E+00   0.747E-04 0.922E-04 -.333E-04
   0.314E+02 -.282E+02 -.163E+00   -.303E+02 0.287E+02 0.328E+00   -.112E+01 -.522E+00 -.164E+00   0.847E-04 0.963E-04 -.192E-03
   0.321E+02 -.274E+02 -.714E+01   -.314E+02 0.276E+02 0.676E+01   -.735E+00 -.271E+00 0.369E+00   0.225E-03 0.385E-03 0.246E-03
   0.315E+02 -.351E+02 0.406E+01   -.304E+02 0.356E+02 -.340E+01   -.116E+01 -.441E+00 -.668E+00   0.523E-04 0.719E-04 0.458E-04
   -.300E+02 0.279E+02 0.925E+00   0.287E+02 -.285E+02 -.107E+01   0.125E+01 0.591E+00 0.141E+00   -.119E-05 -.267E-04 0.784E-04
   -.181E+02 0.975E+01 0.870E+01   0.178E+02 -.105E+02 -.698E+01   0.340E+00 0.744E+00 -.172E+01   -.599E-03 -.936E-03 0.454E-03
   -.319E+02 0.287E+02 0.268E+01   0.307E+02 -.291E+02 -.223E+01   0.120E+01 0.452E+00 -.446E+00   -.271E-04 0.167E-04 -.103E-03
   0.121E+01 0.215E+01 -.744E+02   -.136E+01 -.244E+01 0.822E+02   0.150E+00 0.283E+00 -.785E+01   0.121E-04 -.738E-05 0.585E-04
   -.150E+01 -.854E+01 -.756E+02   0.223E+01 0.110E+02 0.833E+02   -.745E+00 -.244E+01 -.766E+01   0.360E-04 0.539E-04 -.326E-03
   -.409E-01 0.446E+00 -.751E+02   0.417E-01 -.513E+00 0.829E+02   -.300E-02 0.627E-01 -.785E+01   0.761E-05 -.142E-05 -.292E-04
   0.349E+00 0.869E+00 -.752E+02   -.397E+00 -.963E+00 0.830E+02   0.457E-01 0.919E-01 -.785E+01   0.689E-05 -.143E-04 -.352E-04
   -.845E+01 -.175E+02 0.370E+02   0.102E+02 0.224E+02 -.409E+02   -.175E+01 -.473E+01 0.389E+01   -.605E-04 -.187E-03 0.244E-03
   0.309E+00 0.128E+01 -.734E+02   -.333E+00 -.142E+01 0.813E+02   0.228E-01 0.140E+00 -.784E+01   0.161E-04 0.579E-06 -.497E-04
   0.941E+01 0.199E+02 -.706E+02   -.107E+02 -.227E+02 0.778E+02   0.134E+01 0.295E+01 -.719E+01   0.701E-04 0.629E-04 0.233E-03
 -----------------------------------------------------------------------------------------------
   -.388E+01 -.138E+02 -.133E+03   0.334E-12 -.512E-12 -.213E-12   0.389E+01 0.138E+02 0.133E+03   -.127E-02 -.273E-02 -.304E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84328      0.70529      0.43016        -0.002953     -0.001371      0.000993
      2.71747      0.62399      7.39222         0.014949      0.007264     -0.008215
      2.84726      0.68388     14.24958        -0.005368     -0.003675      0.000996
      1.89915      7.53829      6.37966        -0.001052     -0.005446     -0.002201
      2.07012      7.56681     13.26585         0.014042      0.003423     -0.004488
      1.89848      7.55692     20.20889         0.003298     -0.002736      0.000110
      7.57001      2.12668      0.44432        -0.001084     -0.001237      0.001615
      7.68048      2.09093      7.40605        -0.012708      0.000761     -0.007184
      7.48571      2.13012     14.27762        -0.000437      0.001709      0.003741
     -2.67524      6.12813      6.35862        -0.012029     -0.002769      0.002735
     -2.87028      6.22375     13.23400        -0.014566     -0.003956     -0.007085
     -2.71816      6.14297     20.19480        -0.004733     -0.001462     -0.000122
      3.95141      5.46220      0.42159        -0.002109     -0.005873     -0.002105
      3.94190      5.37059      7.32515        -0.006074     -0.009465     -0.001869
      3.92725      5.35544     14.20660        -0.005683     -0.016651     -0.010628
      0.83741      2.93273      6.42304        -0.002873      0.000816     -0.007273
      0.77655      2.75813     13.35682         0.014322      0.057166      0.010238
      0.83770      2.89843     20.22732        -0.001115      0.004100      0.001991
      1.93076      7.61749      3.88460        -0.005289     -0.005590     -0.002598
      1.94803      7.55343     10.77754         0.001618     -0.001918     -0.002570
      1.92301      7.58966     17.70726        -0.004419     -0.002561      0.000089
      2.93104      0.73727      2.93233         0.000479     -0.003683      0.000037
      3.01625      0.72572      9.88072        -0.003449     -0.008762     -0.004346
      2.90382      0.68627     16.75131         0.002400     -0.006028      0.001935
     -2.71258      6.15913      3.85876        -0.002734     -0.002409      0.001170
     -2.74183      6.17199     10.74757        -0.008523     -0.002936     -0.004329
     -2.73652      6.15072     17.69187        -0.000171     -0.000782      0.000312
      7.46656      2.16773      2.94352        -0.003679     -0.001328     -0.000081
      7.34615      2.18985      9.88028         0.007426     -0.011776     -0.005469
      7.45695      2.15877     16.77608        -0.004106     -0.002994      0.004152
      0.83106      2.73882      3.92271        -0.002197     -0.003767     -0.004007
      0.75338      2.43676     10.91191         0.008167      0.000632      0.016299
      0.81875      2.80627     17.72898        -0.000832     -0.005584      0.002916
      3.96794      5.43564      2.92349        -0.002047      0.001898     -0.003040
      3.96728      5.41430      9.83666        -0.000710     -0.020491     -0.002891
      3.95092      5.45518     16.71728        -0.000982      0.014889     -0.009996
     -0.83240      4.03990      1.69827        -0.002963     -0.001272      0.002028
     -0.83470      4.02684      8.69636         0.002784     -0.010839     -0.002151
     -0.86280      4.02610     15.51059        -0.006038      0.001198      0.007780
      5.63636      4.26599      5.10118        -0.003459     -0.004687     -0.001349
      5.66417      4.20556     12.00065         0.006331     -0.013735     -0.004778
      5.62226      4.25603     18.94016        -0.003286     -0.000131     -0.002658
      1.72033      5.54164      1.68246        -0.002506     -0.003086     -0.001170
      1.72015      5.56198      8.59861        -0.002953     -0.010518     -0.000761
      1.70738      5.50967     15.48031        -0.001357     -0.006401     -0.003730
      3.06675      2.74603      5.14971        -0.001603      0.000230     -0.003545
      3.02962      2.63891     12.07431         0.002641      0.002235      0.005340
      3.06809      2.75312     18.95080        -0.001417     -0.003165      0.002232
     -0.84860      7.01007      1.65842        -0.002059     -0.002418     -0.001877
     -0.82080      7.00119      8.57005         0.002631     -0.003355     -0.007865
     -0.86154      6.97176     15.46292        -0.000835     -0.005171     -0.005194
      5.67216      1.30629      5.17328        -0.003212     -0.005544     -0.001293
      5.66458      1.24706     12.06759        -0.000979     -0.004191      0.000442
      5.64494      1.28542     18.96865        -0.000351     -0.002915      0.004276
      5.03953      1.04857      1.62050        -0.001631     -0.002650     -0.001580
      5.00089      1.06399      8.42011         0.005385     -0.004628      0.007056
      5.02873      1.01323     15.45374        -0.000504     -0.004877     -0.003712
     -0.24352      7.27366      5.11880        -0.002692     -0.005125      0.001099
     -0.13627      7.18169     12.11862         0.005764     -0.005897      0.005623
     -0.24360      7.24645     18.93663        -0.000410     -0.002666      0.005805
      6.16042      3.85084      1.62837        -0.002304     -0.001877      0.000888
      6.16391      3.84364      8.45945        -0.000830     -0.004036      0.008138
      6.12968      3.85662     15.48070        -0.004309     -0.002605      0.006013
     -1.35287      4.42904      5.09080        -0.003865     -0.000867      0.003963
     -1.37451      4.54483     12.07732         0.001117      0.000954     -0.005392
     -1.36915      4.44325     18.93453        -0.002354     -0.001565      0.001262
      3.16362      3.41982      1.66603        -0.001024     -0.001853      0.003508
      3.09205      3.39345      8.63340        -0.003265     -0.010238     -0.006616
      3.14637      3.38433     15.53066         0.003464     -0.001642      0.013700
      1.62173      4.86536      5.04917        -0.003286     -0.002007     -0.007285
      1.53826      4.68433     11.91209         0.018235      0.011190     -0.027667
      1.62908      4.87722     18.90719         0.000859     -0.001774     -0.004092
      0.01264      0.01299      1.90538        -0.001549     -0.001638      0.000950
      4.72277      8.18669      8.80933         0.007992      0.017636     -0.025712
      4.76824      8.27652     15.74404         0.000758      0.000711     -0.001005
      0.00619     -0.00846      5.37730        -0.003980     -0.002683     -0.003151
      9.61576      0.16329     12.04929         0.014843      0.053570     -0.013911
      0.00580      0.01073     19.16719        -0.000765     -0.000892      0.001062
      1.20450      2.08351      1.67409        -0.000963     -0.002518     -0.000161
      1.12817      2.00042      8.55061         0.004816      0.010251     -0.015313
      1.20340      2.04970     15.57766         0.002455      0.000449      0.002169
      3.57666      6.20308      5.09144        -0.002239     -0.004870     -0.001725
      3.51734      6.03530     12.02724         0.011937      0.008749     -0.013748
      3.58557      6.20692     18.95272         0.000686     -0.002285     -0.002030
      7.17110      0.01432      1.66065        -0.001321     -0.002177      0.000835
      7.11397      0.00605      8.51569         0.005853     -0.009603     -0.000362
      7.16851      0.00324     15.53308        -0.000564     -0.002250      0.001507
      2.38877      0.01118      5.09151        -0.002703     -0.004058      0.000326
      2.64848     -0.01575     12.03829         0.000825     -0.006395     -0.001699
      2.40063      0.00330     18.96382        -0.000755     -0.002030      0.001499
     -3.57222      6.21244      1.64981        -0.002162     -0.001896      0.001179
     -3.54279      6.18586      8.48263        -0.026227     -0.004040      0.004575
      5.96027      6.21563     15.50913         0.000770     -0.002331     -0.000138
     -1.19130      2.06301      5.10953        -0.002918     -0.001591     -0.000819
      7.97876      2.29397     12.06510        -0.015726     -0.002543      0.000532
     -1.19240      2.08279     18.97535        -0.000638     -0.001318      0.002720
      0.02966      5.49354      6.82592        -0.003924     -0.004762     -0.002216
      0.02766      5.44164     13.82205         0.006506     -0.018550     -0.002567
      0.01872      5.51318     20.69219        -0.000155     -0.005341      0.000788
      4.73733      2.85131      6.79130         0.001954     -0.010154     -0.000563
      4.73318      2.76981     13.80205        -0.001748      0.000804      0.003169
      4.77177      2.78462     20.66833        -0.001949      0.000810      0.001845
      4.80016      2.75040      3.38483        -0.001243     -0.005325      0.000761
      4.75673      2.70967     10.25135        -0.001812     -0.005412     -0.001624
      4.79276      2.73755     17.26333         0.000099     -0.009577      0.002736
     -0.00621      5.56188      3.36561        -0.004445     -0.000327     -0.000145
     -0.00771      5.59163     10.26908        -0.002456      0.001129     -0.006225
     -0.01170      5.52890     17.23525        -0.001282      0.001580     -0.000207
      3.68639      0.26809      1.65965        -0.001836     -0.001957      0.000493
      3.67294      0.25203      8.55228         0.002669     -0.000964     -0.005354
      3.67674      0.23155     15.48855        -0.000918     -0.005742     -0.003196
      1.11490      8.04385      5.13477        -0.003036     -0.006199     -0.000097
      1.19822      7.99704     12.06029         0.003437     -0.004174      0.001725
      1.10965      8.02675     18.96033        -0.000546     -0.002564      0.003054
      7.51191      3.06823      1.67893        -0.002627     -0.002565      0.002447
      7.50626      3.06193      8.59773        -0.000837     -0.008341     -0.002749
      7.47450      3.06636     15.52357        -0.003783     -0.000187      0.004996
     -2.69740      5.22274      5.09650        -0.005729     -0.002369      0.003168
     -2.76070      5.27856     12.01412        -0.003424     -0.004514     -0.003934
     -2.72090      5.22685     18.94428        -0.003061     -0.000957     -0.000793
      3.16542      4.98241      1.67467        -0.000611     -0.002497      0.000743
      3.14481      4.95535      8.59294        -0.003426     -0.013603     -0.002927
      3.15117      4.94584     15.49689        -0.001449     -0.003468     -0.004492
      1.61959      3.30477      5.13081        -0.001813     -0.001048     -0.005308
      1.55940      3.13089     12.07184         0.013180      0.018365      0.006985
      1.62422      3.31610     18.95884        -0.000163     -0.002082      0.000309
     -4.78854      8.22792      6.35494        -0.003349      0.000472     -0.001238
      0.16243      0.48371     12.97308        -0.012352     -0.028302      0.032442
      0.00610      0.00252     20.14623        -0.002174     -0.003971      0.000117
      0.00697      0.00112      2.88365        -0.002061     -0.002125     -0.000764
      0.35063      0.95636     11.46144         0.042800      0.107196      0.059288
      4.76548      8.25951     16.72381        -0.001435     -0.004452      0.000401
      4.55623      7.82024      9.69905         0.070074      0.153446      0.036079
 -----------------------------------------------------------------------------------
    total drift:                                0.006484      0.000100     -0.012020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.66213537 eV

  energy  without entropy=     -941.66213537  energy(sigma->0) =     -941.66213537
 
 d Force = 0.3280477E-02[ 0.325E-02, 0.331E-02]  d Energy = 0.3286475E-02-0.600E-05
 d Force =-0.2464539E+00[-0.245E+00,-0.248E+00]  d Ewald  =-0.2464530E+00-0.930E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.61780     -3.80321     -0.23645
     -3.80321    -50.48515     -1.02765
     -0.23645     -1.02765    -48.74233
  FORCES: max atom, RMS     0.172504    0.022607
  FORCE total and by dimension    0.260711    0.153446
  Stress total and by dimension   85.553537   50.485145
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.328E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9380
 eigenvalue spectrum of G is  0.9380  0.9380


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61477.19 KBytes
  max/ min on nodes  :       5759.93       4787.55

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.90: real time    9.95


----------------------------------------- Iteration   78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4812761E-02  (-0.1610996E+00)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8741878 magnetization 

 Broyden mixing:
  rms(total) = 0.27924E-01    rms(broyden)= 0.27737E-01
  rms(prec ) = 0.28443E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.53814705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01699184
  PAW double counting   =    101773.49698597  -101769.74270568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.42504251
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66694807 eV

  energy without entropy =     -941.66694807  energy(sigma->0) =     -941.66694807


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3632864E-02  (-0.4037382E-02)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8738682 magnetization 

 Broyden mixing:
  rms(total) = 0.13781E-01    rms(broyden)= 0.13751E-01
  rms(prec ) = 0.14307E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9926
  0.9926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.61806406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02207202
  PAW double counting   =    101782.68154074  -101778.92742028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.35367872
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67058093 eV

  energy without entropy =     -941.67058093  energy(sigma->0) =     -941.67058093


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5115
 total energy-change (2. order) : 0.2458897E-03  (-0.1132069E-03)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8738526 magnetization 

 Broyden mixing:
  rms(total) = 0.84136E-02    rms(broyden)= 0.84098E-02
  rms(prec ) = 0.87511E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6641
  1.0184  2.3098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.65106484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02297082
  PAW double counting   =    101783.64584914  -101779.89223491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32082462
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67033504 eV

  energy without entropy =     -941.67033504  energy(sigma->0) =     -941.67033504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4311
 total energy-change (2. order) : 0.1703516E-04  (-0.7768580E-04)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8739780 magnetization 

 Broyden mixing:
  rms(total) = 0.25540E-02    rms(broyden)= 0.25512E-02
  rms(prec ) = 0.27064E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4156
  2.2946  0.9761  0.9761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.69792420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02381409
  PAW double counting   =    101784.94485548  -101781.19165826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.27437448
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67031801 eV

  energy without entropy =     -941.67031801  energy(sigma->0) =     -941.67031801


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   5)  ---------------------------------------


    POTLOK:  cpu time    0.14: real time    0.13
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6040
 total energy-change (2. order) : 0.2196152E-04  (-0.5617984E-05)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8739028 magnetization 

 Broyden mixing:
  rms(total) = 0.10406E-02    rms(broyden)= 0.10402E-02
  rms(prec ) = 0.10949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4140
  2.3952  1.1696  1.1696  0.9214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.70421142
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02425683
  PAW double counting   =    101785.20771396  -101781.45445857
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.26856622
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67029605 eV

  energy without entropy =     -941.67029605  energy(sigma->0) =     -941.67029605


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.46

 eigenvalue-minimisations  :  5765
 total energy-change (2. order) :-0.4959293E-06  (-0.2447206E-05)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8738613 magnetization 

 Broyden mixing:
  rms(total) = 0.46352E-03    rms(broyden)= 0.46292E-03
  rms(prec ) = 0.49346E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4780
  2.5386  1.0501  1.0501  1.3756  1.3756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.70758189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02444261
  PAW double counting   =    101785.46842487  -101781.71487964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.26567186
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67029654 eV

  energy without entropy =     -941.67029654  energy(sigma->0) =     -941.67029654


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   78(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4875
 total energy-change (2. order) :-0.4311878E-06  (-0.9162273E-06)
 number of electron     863.9999996 magnetization 
 augmentation part      122.8738613 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.54343111
  -Hartree energ DENC   =    -17318.70815722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02434982
  PAW double counting   =    101785.51379499  -101781.76000192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.26525201
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67029698 eV

  energy without entropy =     -941.67029698  energy(sigma->0) =     -941.67029698


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2373       2 -71.5465       3 -71.5888       4 -71.3443       5 -71.8535
       6 -71.2549       7 -71.2260       8 -71.5143       9 -71.6587      10 -71.3451
      11 -71.7684      12 -71.2538      13 -71.2357      14 -71.5121      15 -71.6377
      16 -71.3324      17 -71.8378      18 -71.2606      19 -71.2875      20 -71.8385
      21 -71.3403      22 -71.2118      23 -71.5980      24 -71.4656      25 -71.3164
      26 -71.7837      27 -71.3289      28 -71.2063      29 -71.6636      30 -71.4891
      31 -71.2853      32 -72.1611      33 -71.3605      34 -71.2099      35 -71.6066
      36 -71.4721      37 -71.4455      38 -71.7994      39 -71.7814      40 -71.5587
      41 -72.0957      42 -71.5311      43 -71.4426      44 -71.7379      45 -71.7988
      46 -71.5679      47 -72.0527      48 -71.5387      49 -71.4552      50 -71.7899
      51 -71.7557      52 -71.5299      53 -72.1544      54 -71.5309      55 -71.4319
      56 -71.7704      57 -71.7289      58 -71.5099      59 -72.1935      60 -71.5034
      61 -71.4209      62 -71.7628      63 -71.7408      64 -71.5207      65 -72.1155
      66 -71.5025      67 -71.4277      68 -71.7240      69 -71.7571      70 -71.5287
      71 -72.1593      72 -71.5111      73 -70.9028      74 -71.2681      75 -71.1901
      76 -70.9920      77 -74.0561      78 -70.9737      79 -44.3067      80 -44.7763
      81 -44.5233      82 -44.4169      83 -45.2915      84 -44.4051      85 -44.3059
      86 -44.5838      87 -44.5908      88 -44.4102      89 -44.9839      90 -44.3697
      91 -44.3046      92 -44.6242      93 -44.6148      94 -44.4051      95 -45.1181
      96 -44.3704      97 -44.8573      98 -45.0742      99 -44.6438     100 -44.6796
     101 -45.0523     102 -44.5734     103 -44.6732     104 -45.1301     105 -44.7862
     106 -44.5692     107 -44.9873     108 -44.7377     109 -86.2676     110 -86.6048
     111 -86.5683     112 -86.3546     113 -86.9320     114 -86.3427     115 -86.2618
     116 -86.6164     117 -86.5940     118 -86.3667     119 -86.8679     120 -86.3404
     121 -86.2644     122 -86.5843     123 -86.5978     124 -86.3656     125 -86.9964
     126 -86.3515     127 -35.7036     128 -37.8376     129 -35.6856     130 -35.6336
     131 -36.9042     132 -35.8683     133 -36.1000
 
 
 
 E-fermi :   2.2729     XC(G=0): -10.0025     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4072      2.00000
      2     -36.2663      2.00000
      3     -36.2376      2.00000
      4     -36.1955      2.00000
      5     -36.1686      2.00000
      6     -36.1280      2.00000
      7     -36.1128      2.00000
      8     -35.9640      2.00000
      9     -35.9006      2.00000
     10     -35.8910      2.00000
     11     -35.8557      2.00000
     12     -35.8095      2.00000
     13     -35.7810      2.00000
     14     -35.7559      2.00000
     15     -35.7522      2.00000
     16     -35.7385      2.00000
     17     -35.7175      2.00000
     18     -35.7139      2.00000
     19     -35.6920      2.00000
     20     -35.6886      2.00000
     21     -35.6570      2.00000
     22     -35.5415      2.00000
     23     -35.5335      2.00000
     24     -35.5285      2.00000
     25     -35.5280      2.00000
     26     -35.4968      2.00000
     27     -35.4948      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4289      2.00000
     31     -18.8943      2.00000
     32     -18.6568      2.00000
     33     -18.5852      2.00000
     34     -18.4746      2.00000
     35     -18.3571      2.00000
     36     -18.3209      2.00000
     37     -18.3151      2.00000
     38     -18.2814      2.00000
     39     -18.2380      2.00000
     40     -18.2236      2.00000
     41     -18.0960      2.00000
     42     -18.0770      2.00000
     43     -18.0453      2.00000
     44     -18.0350      2.00000
     45     -18.0182      2.00000
     46     -18.0132      2.00000
     47     -17.9645      2.00000
     48     -17.8853      2.00000
     49     -17.8809      2.00000
     50     -17.7000      2.00000
     51     -17.6134      2.00000
     52     -17.5644      2.00000
     53     -17.5293      2.00000
     54     -17.5082      2.00000
     55     -17.4492      2.00000
     56     -17.4439      2.00000
     57     -17.4096      2.00000
     58     -17.3719      2.00000
     59     -17.3612      2.00000
     60     -17.3553      2.00000
     61     -17.3171      2.00000
     62     -17.2950      2.00000
     63     -17.2826      2.00000
     64     -17.2698      2.00000
     65     -17.2394      2.00000
     66     -17.2117      2.00000
     67     -17.2038      2.00000
     68     -17.1897      2.00000
     69     -17.1879      2.00000
     70     -17.1744      2.00000
     71     -17.1598      2.00000
     72     -17.1385      2.00000
     73     -17.1100      2.00000
     74     -17.0990      2.00000
     75     -17.0772      2.00000
     76     -17.0637      2.00000
     77     -17.0558      2.00000
     78     -17.0507      2.00000
     79     -17.0492      2.00000
     80     -17.0401      2.00000
     81     -17.0166      2.00000
     82     -17.0050      2.00000
     83     -17.0018      2.00000
     84     -16.9935      2.00000
     85     -16.9754      2.00000
     86     -16.9668      2.00000
     87     -16.9562      2.00000
     88     -16.9492      2.00000
     89     -16.9428      2.00000
     90     -16.9371      2.00000
     91     -16.9109      2.00000
     92     -16.9020      2.00000
     93     -16.8961      2.00000
     94     -16.8862      2.00000
     95     -16.8818      2.00000
     96     -16.8744      2.00000
     97     -16.8621      2.00000
     98     -16.8510      2.00000
     99     -16.8340      2.00000
    100     -16.8299      2.00000
    101     -16.8256      2.00000
    102     -16.8191      2.00000
    103     -16.8182      2.00000
    104     -16.7909      2.00000
    105     -16.7745      2.00000
    106     -16.7715      2.00000
    107     -16.7636      2.00000
    108     -16.7592      2.00000
    109     -16.7563      2.00000
    110     -16.7335      2.00000
    111     -16.7283      2.00000
    112     -16.7090      2.00000
    113     -16.6943      2.00000
    114     -16.6898      2.00000
    115     -16.6879      2.00000
    116     -16.6779      2.00000
    117     -16.6724      2.00000
    118     -16.6690      2.00000
    119     -16.6629      2.00000
    120     -16.6552      2.00000
    121     -16.6388      2.00000
    122     -16.6312      2.00000
    123     -16.6009      2.00000
    124     -16.5963      2.00000
    125     -16.5733      2.00000
    126     -16.5676      2.00000
    127     -16.5572      2.00000
    128     -16.5547      2.00000
    129     -16.5476      2.00000
    130     -16.5397      2.00000
    131     -16.5376      2.00000
    132     -16.4651      2.00000
    133     -16.4605      2.00000
    134     -16.4435      2.00000
    135     -16.4288      2.00000
    136     -16.4253      2.00000
    137     -16.3980      2.00000
    138     -16.3452      2.00000
    139     -16.3398      2.00000
    140     -15.8108      2.00000
    141     -15.7423      2.00000
    142     -15.7198      2.00000
    143     -15.6998      2.00000
    144     -15.5909      2.00000
    145     -15.5357      2.00000
    146     -15.5095      2.00000
    147     -15.4816      2.00000
    148     -15.4222      2.00000
    149     -15.4103      2.00000
    150     -15.3869      2.00000
    151     -15.3787      2.00000
    152     -15.3670      2.00000
    153     -15.3617      2.00000
    154     -15.3536      2.00000
    155     -15.3062      2.00000
    156     -15.2767      2.00000
    157     -15.2714      2.00000
    158     -15.2355      2.00000
    159     -15.2254      2.00000
    160     -15.2025      2.00000
    161     -15.1994      2.00000
    162     -15.1888      2.00000
    163     -15.1782      2.00000
    164     -15.1771      2.00000
    165     -15.1619      2.00000
    166     -15.1530      2.00000
    167     -15.1444      2.00000
    168     -15.1327      2.00000
    169     -15.1245      2.00000
    170     -15.0930      2.00000
    171     -15.0855      2.00000
    172     -15.0684      2.00000
    173     -15.0590      2.00000
    174     -15.0548      2.00000
    175     -15.0238      2.00000
    176     -14.9794      2.00000
    177     -14.9746      2.00000
    178     -14.9663      2.00000
    179     -14.9574      2.00000
    180     -14.9512      2.00000
    181     -14.9445      2.00000
    182     -14.9346      2.00000
    183     -14.9297      2.00000
    184     -14.9285      2.00000
    185     -14.8915      2.00000
    186     -14.8529      2.00000
    187     -14.8513      2.00000
    188     -14.8382      2.00000
    189     -14.8334      2.00000
    190     -14.8289      2.00000
    191     -14.8053      2.00000
    192     -14.7596      2.00000
    193     -14.7552      2.00000
    194     -14.7423      2.00000
    195     -14.7326      2.00000
    196     -14.5631      2.00000
    197     -14.5388      2.00000
    198     -14.4515      2.00000
    199      -6.5065      2.00000
    200      -5.5358      2.00000
    201      -5.2954      2.00000
    202      -5.2255      2.00000
    203      -5.1583      2.00000
    204      -5.1202      2.00000
    205      -4.9798      2.00000
    206      -4.9509      2.00000
    207      -4.9413      2.00000
    208      -4.9248      2.00000
    209      -4.9101      2.00000
    210      -4.8149      2.00000
    211      -4.7359      2.00000
    212      -4.7293      2.00000
    213      -4.6806      2.00000
    214      -4.6703      2.00000
    215      -4.6425      2.00000
    216      -4.5878      2.00000
    217      -4.5853      2.00000
    218      -3.6410      2.00000
    219      -3.3746      2.00000
    220      -3.3291      2.00000
    221      -3.2301      2.00000
    222      -3.1834      2.00000
    223      -3.0913      2.00000
    224      -3.0807      2.00000
    225      -3.0715      2.00000
    226      -3.0494      2.00000
    227      -3.0224      2.00000
    228      -3.0190      2.00000
    229      -2.9737      2.00000
    230      -2.9338      2.00000
    231      -2.9148      2.00000
    232      -2.8981      2.00000
    233      -2.8770      2.00000
    234      -2.8459      2.00000
    235      -2.8409      2.00000
    236      -2.8348      2.00000
    237      -2.8211      2.00000
    238      -2.8137      2.00000
    239      -2.7870      2.00000
    240      -2.7849      2.00000
    241      -2.7582      2.00000
    242      -2.7447      2.00000
    243      -2.7290      2.00000
    244      -2.7134      2.00000
    245      -2.6636      2.00000
    246      -2.6607      2.00000
    247      -2.6413      2.00000
    248      -2.6346      2.00000
    249      -2.6257      2.00000
    250      -2.6141      2.00000
    251      -2.6022      2.00000
    252      -2.5603      2.00000
    253      -2.5520      2.00000
    254      -2.5322      2.00000
    255      -2.5277      2.00000
    256      -2.5215      2.00000
    257      -2.4721      2.00000
    258      -2.4595      2.00000
    259      -2.4444      2.00000
    260      -2.4389      2.00000
    261      -2.3644      2.00000
    262      -2.3546      2.00000
    263      -2.3504      2.00000
    264      -2.3460      2.00000
    265      -2.3321      2.00000
    266      -2.3212      2.00000
    267      -2.2961      2.00000
    268      -2.2930      2.00000
    269      -2.2879      2.00000
    270      -2.2094      2.00000
    271      -2.1943      2.00000
    272      -2.1886      2.00000
    273      -2.1660      2.00000
    274      -2.1641      2.00000
    275      -2.0941      2.00000
    276      -1.9403      2.00000
    277      -1.6369      2.00000
    278      -1.5250      2.00000
    279      -1.3504      2.00000
    280      -1.2783      2.00000
    281      -1.1253      2.00000
    282      -1.0880      2.00000
    283      -1.0397      2.00000
    284      -1.0020      2.00000
    285      -0.9409      2.00000
    286      -0.8994      2.00000
    287      -0.8873      2.00000
    288      -0.8611      2.00000
    289      -0.8389      2.00000
    290      -0.8230      2.00000
    291      -0.7814      2.00000
    292      -0.7534      2.00000
    293      -0.7270      2.00000
    294      -0.7102      2.00000
    295      -0.6976      2.00000
    296      -0.6741      2.00000
    297      -0.6348      2.00000
    298      -0.6219      2.00000
    299      -0.6064      2.00000
    300      -0.5976      2.00000
    301      -0.5828      2.00000
    302      -0.5742      2.00000
    303      -0.5386      2.00000
    304      -0.5230      2.00000
    305      -0.5178      2.00000
    306      -0.5140      2.00000
    307      -0.4559      2.00000
    308      -0.4337      2.00000
    309      -0.4301      2.00000
    310      -0.4170      2.00000
    311      -0.4113      2.00000
    312      -0.4005      2.00000
    313      -0.3972      2.00000
    314      -0.3819      2.00000
    315      -0.3746      2.00000
    316      -0.3549      2.00000
    317      -0.3069      2.00000
    318      -0.2909      2.00000
    319      -0.2796      2.00000
    320      -0.2766      2.00000
    321      -0.2497      2.00000
    322      -0.2449      2.00000
    323      -0.2372      2.00000
    324      -0.2338      2.00000
    325      -0.1800      2.00000
    326      -0.1784      2.00000
    327      -0.1625      2.00000
    328      -0.1311      2.00000
    329      -0.1128      2.00000
    330      -0.1071      2.00000
    331      -0.0987      2.00000
    332      -0.0953      2.00000
    333      -0.0842      2.00000
    334      -0.0782      2.00000
    335      -0.0353      2.00000
    336      -0.0071      2.00000
    337       0.0031      2.00000
    338       0.0088      2.00000
    339       0.0891      2.00000
    340       0.1081      2.00000
    341       0.1102      2.00000
    342       0.1236      2.00000
    343       0.1413      2.00000
    344       0.1563      2.00000
    345       0.1950      2.00000
    346       0.2043      2.00000
    347       0.2184      2.00000
    348       0.2280      2.00000
    349       0.2518      2.00000
    350       0.2611      2.00000
    351       0.2698      2.00000
    352       0.2894      2.00000
    353       0.3047      2.00000
    354       0.3180      2.00000
    355       0.3701      2.00000
    356       0.3751      2.00000
    357       0.4002      2.00000
    358       0.4033      2.00000
    359       0.4160      2.00000
    360       0.4316      2.00000
    361       0.4439      2.00000
    362       0.4488      2.00000
    363       0.5178      2.00000
    364       0.5192      2.00000
    365       0.5708      2.00000
    366       0.6494      2.00000
    367       0.6511      2.00000
    368       0.7357      2.00000
    369       0.7771      2.00000
    370       0.8329      2.00000
    371       0.8629      2.00000
    372       0.8816      2.00000
    373       0.9037      2.00000
    374       0.9324      2.00000
    375       0.9649      2.00000
    376       0.9772      2.00000
    377       0.9990      2.00000
    378       1.0208      2.00000
    379       1.0338      2.00000
    380       1.0744      2.00000
    381       1.1008      2.00000
    382       1.1194      2.00000
    383       1.1354      2.00000
    384       1.1497      2.00000
    385       1.1574      2.00000
    386       1.1640      2.00000
    387       1.2132      2.00000
    388       1.2242      2.00000
    389       1.2350      2.00000
    390       1.2454      2.00000
    391       1.2568      2.00000
    392       1.2704      2.00000
    393       1.2797      2.00000
    394       1.2836      2.00000
    395       1.3284      2.00000
    396       1.3414      2.00000
    397       1.3795      2.00000
    398       1.3949      2.00000
    399       1.4222      2.00000
    400       1.4349      2.00000
    401       1.4429      2.00000
    402       1.4588      2.00000
    403       1.4669      2.00000
    404       1.4728      2.00000
    405       1.4794      2.00000
    406       1.4986      2.00000
    407       1.5050      2.00000
    408       1.5379      2.00000
    409       1.5598      2.00000
    410       1.5627      2.00000
    411       1.5767      2.00000
    412       1.5848      2.00000
    413       1.6004      2.00000
    414       1.6092      2.00000
    415       1.6481      2.00000
    416       1.6505      2.00000
    417       1.6632      2.00000
    418       1.6862      2.00000
    419       1.7136      2.00000
    420       1.7428      2.00000
    421       1.7515      2.00000
    422       1.7817      2.00000
    423       1.8045      2.00000
    424       1.8154      2.00000
    425       1.8317      2.00000
    426       1.8792      2.00000
    427       1.9120      2.00000
    428       1.9151      2.00000
    429       1.9232      2.00000
    430       1.9909      2.00000
    431       1.9930      2.00000
    432       2.0116      2.00000
    433       6.8250      0.00000
    434       7.6162      0.00000
    435       7.7420      0.00000
    436       8.0395      0.00000
    437       8.1344      0.00000
    438       8.1828      0.00000
    439       8.2095      0.00000
    440       8.3897      0.00000
    441       8.4624      0.00000
    442       8.5096      0.00000
    443       8.5343      0.00000
    444       8.5488      0.00000
    445       8.5594      0.00000
    446       8.5644      0.00000
    447       8.6049      0.00000
    448       8.6663      0.00000
    449       8.6798      0.00000
    450       8.6911      0.00000
    451       8.7199      0.00000
    452       8.7467      0.00000
    453       8.7618      0.00000
    454       8.7748      0.00000
    455       8.8407      0.00000
    456       8.8511      0.00000
    457       8.8532      0.00000
    458       8.8737      0.00000
    459       8.9082      0.00000
    460       8.9341      0.00000
    461       8.9404      0.00000
    462       8.9490      0.00000
    463       8.9556      0.00000
    464       8.9738      0.00000
    465       8.9860      0.00000
    466       9.0014      0.00000
    467       9.0376      0.00000
    468       9.0719      0.00000
    469       9.1164      0.00000
    470       9.1291      0.00000
    471       9.1459      0.00000
    472       9.1608      0.00000
    473       9.1774      0.00000
    474       9.2035      0.00000
    475       9.2165      0.00000
    476       9.2226      0.00000
    477       9.2617      0.00000
    478       9.2730      0.00000
    479       9.2854      0.00000
    480       9.2955      0.00000
    481       9.3125      0.00000
    482       9.3159      0.00000
    483       9.3372      0.00000
    484       9.3378      0.00000
    485       9.3673      0.00000
    486       9.3854      0.00000
    487       9.4044      0.00000
    488       9.4329      0.00000
    489       9.4417      0.00000
    490       9.4484      0.00000
    491       9.4634      0.00000
    492       9.4765      0.00000
    493       9.4940      0.00000
    494       9.4980      0.00000
    495       9.5140      0.00000
    496       9.5216      0.00000
    497       9.5366      0.00000
    498       9.5522      0.00000
    499       9.5863      0.00000
    500       9.5957      0.00000
    501       9.6002      0.00000
    502       9.6195      0.00000
    503       9.6283      0.00000
    504       9.6478      0.00000
    505       9.6598      0.00000
    506       9.6689      0.00000
    507       9.6766      0.00000
    508       9.6903      0.00000
    509       9.7088      0.00000
    510       9.7291      0.00000
    511       9.7385      0.00000
    512       9.7499      0.00000
    513       9.7649      0.00000
    514       9.7809      0.00000
    515       9.7960      0.00000
    516       9.8103      0.00000
    517       9.8134      0.00000
    518       9.8384      0.00000
    519       9.8557      0.00000
    520       9.8591      0.00000
    521       9.8727      0.00000
    522       9.8966      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4072      2.00000
      2     -36.2663      2.00000
      3     -36.2376      2.00000
      4     -36.1955      2.00000
      5     -36.1686      2.00000
      6     -36.1280      2.00000
      7     -36.1128      2.00000
      8     -35.9640      2.00000
      9     -35.9006      2.00000
     10     -35.8910      2.00000
     11     -35.8557      2.00000
     12     -35.8095      2.00000
     13     -35.7810      2.00000
     14     -35.7559      2.00000
     15     -35.7522      2.00000
     16     -35.7385      2.00000
     17     -35.7174      2.00000
     18     -35.7139      2.00000
     19     -35.6920      2.00000
     20     -35.6886      2.00000
     21     -35.6570      2.00000
     22     -35.5415      2.00000
     23     -35.5335      2.00000
     24     -35.5285      2.00000
     25     -35.5279      2.00000
     26     -35.4968      2.00000
     27     -35.4948      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4289      2.00000
     31     -18.9160      2.00000
     32     -18.6919      2.00000
     33     -18.5440      2.00000
     34     -18.4227      2.00000
     35     -18.3768      2.00000
     36     -18.3366      2.00000
     37     -18.3163      2.00000
     38     -18.2612      2.00000
     39     -18.2398      2.00000
     40     -18.1983      2.00000
     41     -18.1142      2.00000
     42     -18.1009      2.00000
     43     -18.0527      2.00000
     44     -18.0348      2.00000
     45     -18.0094      2.00000
     46     -17.9948      2.00000
     47     -17.9778      2.00000
     48     -17.9071      2.00000
     49     -17.8531      2.00000
     50     -17.6652      2.00000
     51     -17.6505      2.00000
     52     -17.5333      2.00000
     53     -17.5231      2.00000
     54     -17.5117      2.00000
     55     -17.4720      2.00000
     56     -17.4547      2.00000
     57     -17.3922      2.00000
     58     -17.3834      2.00000
     59     -17.3506      2.00000
     60     -17.3390      2.00000
     61     -17.3229      2.00000
     62     -17.3045      2.00000
     63     -17.2876      2.00000
     64     -17.2406      2.00000
     65     -17.2232      2.00000
     66     -17.2160      2.00000
     67     -17.2070      2.00000
     68     -17.1996      2.00000
     69     -17.1845      2.00000
     70     -17.1656      2.00000
     71     -17.1595      2.00000
     72     -17.1526      2.00000
     73     -17.1255      2.00000
     74     -17.1112      2.00000
     75     -17.0835      2.00000
     76     -17.0758      2.00000
     77     -17.0612      2.00000
     78     -17.0439      2.00000
     79     -17.0414      2.00000
     80     -17.0322      2.00000
     81     -17.0187      2.00000
     82     -17.0105      2.00000
     83     -17.0052      2.00000
     84     -16.9904      2.00000
     85     -16.9817      2.00000
     86     -16.9676      2.00000
     87     -16.9666      2.00000
     88     -16.9547      2.00000
     89     -16.9430      2.00000
     90     -16.9319      2.00000
     91     -16.9187      2.00000
     92     -16.9157      2.00000
     93     -16.8980      2.00000
     94     -16.8948      2.00000
     95     -16.8854      2.00000
     96     -16.8622      2.00000
     97     -16.8550      2.00000
     98     -16.8487      2.00000
     99     -16.8421      2.00000
    100     -16.8316      2.00000
    101     -16.8193      2.00000
    102     -16.8100      2.00000
    103     -16.8074      2.00000
    104     -16.7925      2.00000
    105     -16.7805      2.00000
    106     -16.7698      2.00000
    107     -16.7634      2.00000
    108     -16.7573      2.00000
    109     -16.7508      2.00000
    110     -16.7425      2.00000
    111     -16.7310      2.00000
    112     -16.7110      2.00000
    113     -16.7076      2.00000
    114     -16.7025      2.00000
    115     -16.6938      2.00000
    116     -16.6918      2.00000
    117     -16.6748      2.00000
    118     -16.6714      2.00000
    119     -16.6513      2.00000
    120     -16.6337      2.00000
    121     -16.6260      2.00000
    122     -16.6186      2.00000
    123     -16.5985      2.00000
    124     -16.5881      2.00000
    125     -16.5811      2.00000
    126     -16.5732      2.00000
    127     -16.5691      2.00000
    128     -16.5536      2.00000
    129     -16.5472      2.00000
    130     -16.5386      2.00000
    131     -16.5298      2.00000
    132     -16.4829      2.00000
    133     -16.4662      2.00000
    134     -16.4357      2.00000
    135     -16.4280      2.00000
    136     -16.4041      2.00000
    137     -16.3951      2.00000
    138     -16.3621      2.00000
    139     -16.3372      2.00000
    140     -15.8061      2.00000
    141     -15.7600      2.00000
    142     -15.7272      2.00000
    143     -15.6549      2.00000
    144     -15.5764      2.00000
    145     -15.5243      2.00000
    146     -15.5091      2.00000
    147     -15.4977      2.00000
    148     -15.4555      2.00000
    149     -15.4108      2.00000
    150     -15.3881      2.00000
    151     -15.3792      2.00000
    152     -15.3639      2.00000
    153     -15.3561      2.00000
    154     -15.3418      2.00000
    155     -15.3008      2.00000
    156     -15.2903      2.00000
    157     -15.2788      2.00000
    158     -15.2459      2.00000
    159     -15.2174      2.00000
    160     -15.2083      2.00000
    161     -15.2027      2.00000
    162     -15.2007      2.00000
    163     -15.1897      2.00000
    164     -15.1782      2.00000
    165     -15.1723      2.00000
    166     -15.1663      2.00000
    167     -15.1483      2.00000
    168     -15.1377      2.00000
    169     -15.1108      2.00000
    170     -15.0936      2.00000
    171     -15.0746      2.00000
    172     -15.0688      2.00000
    173     -15.0500      2.00000
    174     -15.0394      2.00000
    175     -15.0317      2.00000
    176     -15.0091      2.00000
    177     -14.9983      2.00000
    178     -14.9850      2.00000
    179     -14.9771      2.00000
    180     -14.9563      2.00000
    181     -14.9322      2.00000
    182     -14.9210      2.00000
    183     -14.9134      2.00000
    184     -14.8943      2.00000
    185     -14.8824      2.00000
    186     -14.8660      2.00000
    187     -14.8539      2.00000
    188     -14.8460      2.00000
    189     -14.8228      2.00000
    190     -14.8080      2.00000
    191     -14.7917      2.00000
    192     -14.7686      2.00000
    193     -14.7537      2.00000
    194     -14.7302      2.00000
    195     -14.7186      2.00000
    196     -14.5498      2.00000
    197     -14.5297      2.00000
    198     -14.4551      2.00000
    199      -6.5111      2.00000
    200      -5.4466      2.00000
    201      -5.3427      2.00000
    202      -5.2452      2.00000
    203      -5.0865      2.00000
    204      -5.0795      2.00000
    205      -4.9964      2.00000
    206      -4.9787      2.00000
    207      -4.9510      2.00000
    208      -4.9311      2.00000
    209      -4.8817      2.00000
    210      -4.8011      2.00000
    211      -4.7892      2.00000
    212      -4.7457      2.00000
    213      -4.7001      2.00000
    214      -4.6762      2.00000
    215      -4.6629      2.00000
    216      -4.6006      2.00000
    217      -4.5332      2.00000
    218      -3.7678      2.00000
    219      -3.4615      2.00000
    220      -3.3890      2.00000
    221      -3.2668      2.00000
    222      -3.2018      2.00000
    223      -3.1491      2.00000
    224      -3.1204      2.00000
    225      -3.1088      2.00000
    226      -3.0910      2.00000
    227      -3.0548      2.00000
    228      -3.0167      2.00000
    229      -2.9907      2.00000
    230      -2.9626      2.00000
    231      -2.9550      2.00000
    232      -2.9414      2.00000
    233      -2.9359      2.00000
    234      -2.9059      2.00000
    235      -2.8593      2.00000
    236      -2.8350      2.00000
    237      -2.7935      2.00000
    238      -2.7745      2.00000
    239      -2.7722      2.00000
    240      -2.7516      2.00000
    241      -2.7321      2.00000
    242      -2.7237      2.00000
    243      -2.7193      2.00000
    244      -2.7010      2.00000
    245      -2.6886      2.00000
    246      -2.6728      2.00000
    247      -2.6563      2.00000
    248      -2.6335      2.00000
    249      -2.6209      2.00000
    250      -2.5931      2.00000
    251      -2.5856      2.00000
    252      -2.5792      2.00000
    253      -2.5673      2.00000
    254      -2.5363      2.00000
    255      -2.5117      2.00000
    256      -2.4899      2.00000
    257      -2.4800      2.00000
    258      -2.4441      2.00000
    259      -2.4230      2.00000
    260      -2.4011      2.00000
    261      -2.3848      2.00000
    262      -2.3718      2.00000
    263      -2.3414      2.00000
    264      -2.3361      2.00000
    265      -2.2872      2.00000
    266      -2.2746      2.00000
    267      -2.2538      2.00000
    268      -2.2173      2.00000
    269      -2.2024      2.00000
    270      -2.1933      2.00000
    271      -2.1746      2.00000
    272      -2.1458      2.00000
    273      -2.1188      2.00000
    274      -2.0811      2.00000
    275      -2.0267      2.00000
    276      -1.9406      2.00000
    277      -1.6297      2.00000
    278      -1.5581      2.00000
    279      -1.2148      2.00000
    280      -1.1272      2.00000
    281      -1.0866      2.00000
    282      -1.0663      2.00000
    283      -0.9984      2.00000
    284      -0.9919      2.00000
    285      -0.9619      2.00000
    286      -0.8638      2.00000
    287      -0.8518      2.00000
    288      -0.8392      2.00000
    289      -0.8020      2.00000
    290      -0.7806      2.00000
    291      -0.7694      2.00000
    292      -0.7385      2.00000
    293      -0.7306      2.00000
    294      -0.7159      2.00000
    295      -0.6926      2.00000
    296      -0.6806      2.00000
    297      -0.6678      2.00000
    298      -0.6428      2.00000
    299      -0.6181      2.00000
    300      -0.6099      2.00000
    301      -0.5916      2.00000
    302      -0.5586      2.00000
    303      -0.5528      2.00000
    304      -0.5457      2.00000
    305      -0.5280      2.00000
    306      -0.4923      2.00000
    307      -0.4666      2.00000
    308      -0.4639      2.00000
    309      -0.4440      2.00000
    310      -0.4252      2.00000
    311      -0.3993      2.00000
    312      -0.3755      2.00000
    313      -0.3667      2.00000
    314      -0.3662      2.00000
    315      -0.3471      2.00000
    316      -0.3333      2.00000
    317      -0.3037      2.00000
    318      -0.3015      2.00000
    319      -0.2903      2.00000
    320      -0.2835      2.00000
    321      -0.2602      2.00000
    322      -0.2361      2.00000
    323      -0.2283      2.00000
    324      -0.2241      2.00000
    325      -0.2190      2.00000
    326      -0.1983      2.00000
    327      -0.1790      2.00000
    328      -0.1627      2.00000
    329      -0.1530      2.00000
    330      -0.1354      2.00000
    331      -0.1175      2.00000
    332      -0.1167      2.00000
    333      -0.0790      2.00000
    334      -0.0710      2.00000
    335      -0.0510      2.00000
    336      -0.0175      2.00000
    337       0.0059      2.00000
    338       0.0129      2.00000
    339       0.0334      2.00000
    340       0.0432      2.00000
    341       0.0650      2.00000
    342       0.0823      2.00000
    343       0.0881      2.00000
    344       0.1177      2.00000
    345       0.1506      2.00000
    346       0.1729      2.00000
    347       0.2041      2.00000
    348       0.2163      2.00000
    349       0.2327      2.00000
    350       0.2360      2.00000
    351       0.2599      2.00000
    352       0.2793      2.00000
    353       0.3055      2.00000
    354       0.3335      2.00000
    355       0.3465      2.00000
    356       0.3790      2.00000
    357       0.4129      2.00000
    358       0.4232      2.00000
    359       0.4634      2.00000
    360       0.4759      2.00000
    361       0.4885      2.00000
    362       0.5317      2.00000
    363       0.5488      2.00000
    364       0.5604      2.00000
    365       0.6531      2.00000
    366       0.6808      2.00000
    367       0.6910      2.00000
    368       0.7054      2.00000
    369       0.7210      2.00000
    370       0.7675      2.00000
    371       0.8323      2.00000
    372       0.8605      2.00000
    373       0.9107      2.00000
    374       0.9322      2.00000
    375       0.9764      2.00000
    376       1.0052      2.00000
    377       1.0426      2.00000
    378       1.0621      2.00000
    379       1.0733      2.00000
    380       1.0910      2.00000
    381       1.1039      2.00000
    382       1.1181      2.00000
    383       1.1584      2.00000
    384       1.1641      2.00000
    385       1.1951      2.00000
    386       1.2045      2.00000
    387       1.2223      2.00000
    388       1.2441      2.00000
    389       1.2539      2.00000
    390       1.2606      2.00000
    391       1.2740      2.00000
    392       1.2870      2.00000
    393       1.2901      2.00000
    394       1.3211      2.00000
    395       1.3366      2.00000
    396       1.3494      2.00000
    397       1.3685      2.00000
    398       1.3827      2.00000
    399       1.4007      2.00000
    400       1.4074      2.00000
    401       1.4172      2.00000
    402       1.4374      2.00000
    403       1.4457      2.00000
    404       1.4702      2.00000
    405       1.4757      2.00000
    406       1.4828      2.00000
    407       1.4936      2.00000
    408       1.5113      2.00000
    409       1.5152      2.00000
    410       1.5456      2.00000
    411       1.5525      2.00000
    412       1.5709      2.00000
    413       1.6014      2.00000
    414       1.6069      2.00000
    415       1.6150      2.00000
    416       1.6273      2.00000
    417       1.6436      2.00000
    418       1.6527      2.00000
    419       1.6957      2.00000
    420       1.7005      2.00000
    421       1.7160      2.00000
    422       1.7443      2.00000
    423       1.7677      2.00000
    424       1.7840      2.00000
    425       1.7979      2.00000
    426       1.8191      2.00000
    427       1.8347      2.00000
    428       1.8787      2.00000
    429       1.9344      2.00000
    430       1.9659      2.00000
    431       1.9927      2.00000
    432       2.0469      2.00000
    433       7.2615      0.00000
    434       7.9332      0.00000
    435       8.0043      0.00000
    436       8.0720      0.00000
    437       8.0778      0.00000
    438       8.1611      0.00000
    439       8.2261      0.00000
    440       8.3569      0.00000
    441       8.3898      0.00000
    442       8.4433      0.00000
    443       8.4642      0.00000
    444       8.5196      0.00000
    445       8.5670      0.00000
    446       8.5963      0.00000
    447       8.6070      0.00000
    448       8.6144      0.00000
    449       8.6510      0.00000
    450       8.6761      0.00000
    451       8.7117      0.00000
    452       8.7370      0.00000
    453       8.7745      0.00000
    454       8.7980      0.00000
    455       8.8199      0.00000
    456       8.8289      0.00000
    457       8.8635      0.00000
    458       8.8807      0.00000
    459       8.9016      0.00000
    460       8.9173      0.00000
    461       8.9429      0.00000
    462       8.9809      0.00000
    463       9.0002      0.00000
    464       9.0095      0.00000
    465       9.0239      0.00000
    466       9.0408      0.00000
    467       9.0723      0.00000
    468       9.0913      0.00000
    469       9.1016      0.00000
    470       9.1220      0.00000
    471       9.1491      0.00000
    472       9.1571      0.00000
    473       9.1832      0.00000
    474       9.2015      0.00000
    475       9.2084      0.00000
    476       9.2193      0.00000
    477       9.2283      0.00000
    478       9.2565      0.00000
    479       9.2603      0.00000
    480       9.2720      0.00000
    481       9.3010      0.00000
    482       9.3121      0.00000
    483       9.3230      0.00000
    484       9.3354      0.00000
    485       9.3641      0.00000
    486       9.3778      0.00000
    487       9.3939      0.00000
    488       9.4041      0.00000
    489       9.4116      0.00000
    490       9.4126      0.00000
    491       9.4324      0.00000
    492       9.4394      0.00000
    493       9.4641      0.00000
    494       9.4686      0.00000
    495       9.5036      0.00000
    496       9.5154      0.00000
    497       9.5264      0.00000
    498       9.5388      0.00000
    499       9.5549      0.00000
    500       9.5687      0.00000
    501       9.5762      0.00000
    502       9.6006      0.00000
    503       9.6052      0.00000
    504       9.6156      0.00000
    505       9.6214      0.00000
    506       9.6391      0.00000
    507       9.6505      0.00000
    508       9.6610      0.00000
    509       9.6731      0.00000
    510       9.6897      0.00000
    511       9.6992      0.00000
    512       9.7067      0.00000
    513       9.7113      0.00000
    514       9.7323      0.00000
    515       9.7688      0.00000
    516       9.7865      0.00000
    517       9.8049      0.00000
    518       9.8149      0.00000
    519       9.8330      0.00000
    520       9.8492      0.00000
    521       9.8518      0.00000
    522       9.8836      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4072      2.00000
      2     -36.2663      2.00000
      3     -36.2376      2.00000
      4     -36.1955      2.00000
      5     -36.1686      2.00000
      6     -36.1280      2.00000
      7     -36.1128      2.00000
      8     -35.9640      2.00000
      9     -35.9006      2.00000
     10     -35.8910      2.00000
     11     -35.8557      2.00000
     12     -35.8095      2.00000
     13     -35.7810      2.00000
     14     -35.7559      2.00000
     15     -35.7522      2.00000
     16     -35.7385      2.00000
     17     -35.7175      2.00000
     18     -35.7139      2.00000
     19     -35.6920      2.00000
     20     -35.6886      2.00000
     21     -35.6570      2.00000
     22     -35.5415      2.00000
     23     -35.5335      2.00000
     24     -35.5285      2.00000
     25     -35.5279      2.00000
     26     -35.4968      2.00000
     27     -35.4948      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4289      2.00000
     31     -18.9163      2.00000
     32     -18.6677      2.00000
     33     -18.5844      2.00000
     34     -18.4098      2.00000
     35     -18.3749      2.00000
     36     -18.3344      2.00000
     37     -18.3194      2.00000
     38     -18.2631      2.00000
     39     -18.2330      2.00000
     40     -18.2042      2.00000
     41     -18.1209      2.00000
     42     -18.1007      2.00000
     43     -18.0439      2.00000
     44     -18.0281      2.00000
     45     -18.0131      2.00000
     46     -17.9925      2.00000
     47     -17.9818      2.00000
     48     -17.9168      2.00000
     49     -17.8490      2.00000
     50     -17.6469      2.00000
     51     -17.6276      2.00000
     52     -17.5793      2.00000
     53     -17.5234      2.00000
     54     -17.4821      2.00000
     55     -17.4563      2.00000
     56     -17.4423      2.00000
     57     -17.4247      2.00000
     58     -17.3954      2.00000
     59     -17.3652      2.00000
     60     -17.3439      2.00000
     61     -17.3224      2.00000
     62     -17.3041      2.00000
     63     -17.2685      2.00000
     64     -17.2356      2.00000
     65     -17.2309      2.00000
     66     -17.2273      2.00000
     67     -17.2145      2.00000
     68     -17.1985      2.00000
     69     -17.1901      2.00000
     70     -17.1726      2.00000
     71     -17.1688      2.00000
     72     -17.1342      2.00000
     73     -17.1204      2.00000
     74     -17.1032      2.00000
     75     -17.0839      2.00000
     76     -17.0679      2.00000
     77     -17.0606      2.00000
     78     -17.0433      2.00000
     79     -17.0351      2.00000
     80     -17.0318      2.00000
     81     -17.0157      2.00000
     82     -17.0121      2.00000
     83     -17.0021      2.00000
     84     -16.9911      2.00000
     85     -16.9802      2.00000
     86     -16.9707      2.00000
     87     -16.9661      2.00000
     88     -16.9638      2.00000
     89     -16.9513      2.00000
     90     -16.9381      2.00000
     91     -16.9212      2.00000
     92     -16.9197      2.00000
     93     -16.8893      2.00000
     94     -16.8884      2.00000
     95     -16.8755      2.00000
     96     -16.8672      2.00000
     97     -16.8549      2.00000
     98     -16.8455      2.00000
     99     -16.8423      2.00000
    100     -16.8263      2.00000
    101     -16.8214      2.00000
    102     -16.8141      2.00000
    103     -16.7938      2.00000
    104     -16.7908      2.00000
    105     -16.7873      2.00000
    106     -16.7788      2.00000
    107     -16.7681      2.00000
    108     -16.7579      2.00000
    109     -16.7518      2.00000
    110     -16.7399      2.00000
    111     -16.7366      2.00000
    112     -16.7241      2.00000
    113     -16.7092      2.00000
    114     -16.6976      2.00000
    115     -16.6946      2.00000
    116     -16.6895      2.00000
    117     -16.6791      2.00000
    118     -16.6619      2.00000
    119     -16.6486      2.00000
    120     -16.6363      2.00000
    121     -16.6253      2.00000
    122     -16.6153      2.00000
    123     -16.5954      2.00000
    124     -16.5917      2.00000
    125     -16.5776      2.00000
    126     -16.5690      2.00000
    127     -16.5659      2.00000
    128     -16.5522      2.00000
    129     -16.5463      2.00000
    130     -16.5396      2.00000
    131     -16.5277      2.00000
    132     -16.4892      2.00000
    133     -16.4668      2.00000
    134     -16.4374      2.00000
    135     -16.4297      2.00000
    136     -16.4000      2.00000
    137     -16.3947      2.00000
    138     -16.3646      2.00000
    139     -16.3352      2.00000
    140     -15.7995      2.00000
    141     -15.7337      2.00000
    142     -15.7295      2.00000
    143     -15.6692      2.00000
    144     -15.5849      2.00000
    145     -15.5334      2.00000
    146     -15.5239      2.00000
    147     -15.5027      2.00000
    148     -15.4292      2.00000
    149     -15.4081      2.00000
    150     -15.3939      2.00000
    151     -15.3882      2.00000
    152     -15.3768      2.00000
    153     -15.3477      2.00000
    154     -15.3303      2.00000
    155     -15.3172      2.00000
    156     -15.2891      2.00000
    157     -15.2690      2.00000
    158     -15.2420      2.00000
    159     -15.2230      2.00000
    160     -15.2203      2.00000
    161     -15.1957      2.00000
    162     -15.1950      2.00000
    163     -15.1813      2.00000
    164     -15.1781      2.00000
    165     -15.1735      2.00000
    166     -15.1649      2.00000
    167     -15.1569      2.00000
    168     -15.1363      2.00000
    169     -15.1101      2.00000
    170     -15.0971      2.00000
    171     -15.0789      2.00000
    172     -15.0672      2.00000
    173     -15.0489      2.00000
    174     -15.0399      2.00000
    175     -15.0253      2.00000
    176     -15.0033      2.00000
    177     -14.9972      2.00000
    178     -14.9885      2.00000
    179     -14.9733      2.00000
    180     -14.9570      2.00000
    181     -14.9340      2.00000
    182     -14.9237      2.00000
    183     -14.9087      2.00000
    184     -14.8945      2.00000
    185     -14.8888      2.00000
    186     -14.8657      2.00000
    187     -14.8532      2.00000
    188     -14.8401      2.00000
    189     -14.8277      2.00000
    190     -14.8098      2.00000
    191     -14.7882      2.00000
    192     -14.7655      2.00000
    193     -14.7579      2.00000
    194     -14.7303      2.00000
    195     -14.7186      2.00000
    196     -14.5502      2.00000
    197     -14.5295      2.00000
    198     -14.4551      2.00000
    199      -6.5099      2.00000
    200      -5.4316      2.00000
    201      -5.3199      2.00000
    202      -5.2964      2.00000
    203      -5.0909      2.00000
    204      -5.0736      2.00000
    205      -4.9927      2.00000
    206      -4.9607      2.00000
    207      -4.9567      2.00000
    208      -4.9328      2.00000
    209      -4.8804      2.00000
    210      -4.7995      2.00000
    211      -4.7892      2.00000
    212      -4.7477      2.00000
    213      -4.6997      2.00000
    214      -4.6728      2.00000
    215      -4.6653      2.00000
    216      -4.6024      2.00000
    217      -4.5338      2.00000
    218      -3.6971      2.00000
    219      -3.5056      2.00000
    220      -3.3964      2.00000
    221      -3.2740      2.00000
    222      -3.2463      2.00000
    223      -3.1766      2.00000
    224      -3.1411      2.00000
    225      -3.0899      2.00000
    226      -3.0754      2.00000
    227      -3.0434      2.00000
    228      -3.0095      2.00000
    229      -2.9831      2.00000
    230      -2.9818      2.00000
    231      -2.9650      2.00000
    232      -2.9564      2.00000
    233      -2.9152      2.00000
    234      -2.8972      2.00000
    235      -2.8672      2.00000
    236      -2.8263      2.00000
    237      -2.8016      2.00000
    238      -2.7922      2.00000
    239      -2.7653      2.00000
    240      -2.7348      2.00000
    241      -2.7263      2.00000
    242      -2.7237      2.00000
    243      -2.7176      2.00000
    244      -2.7018      2.00000
    245      -2.6945      2.00000
    246      -2.6841      2.00000
    247      -2.6526      2.00000
    248      -2.6428      2.00000
    249      -2.6193      2.00000
    250      -2.5904      2.00000
    251      -2.5885      2.00000
    252      -2.5625      2.00000
    253      -2.5557      2.00000
    254      -2.5389      2.00000
    255      -2.5123      2.00000
    256      -2.4954      2.00000
    257      -2.4746      2.00000
    258      -2.4431      2.00000
    259      -2.4268      2.00000
    260      -2.3903      2.00000
    261      -2.3852      2.00000
    262      -2.3736      2.00000
    263      -2.3394      2.00000
    264      -2.3305      2.00000
    265      -2.3010      2.00000
    266      -2.2793      2.00000
    267      -2.2432      2.00000
    268      -2.2152      2.00000
    269      -2.2036      2.00000
    270      -2.1791      2.00000
    271      -2.1750      2.00000
    272      -2.1414      2.00000
    273      -2.1211      2.00000
    274      -2.0835      2.00000
    275      -2.0251      2.00000
    276      -1.9417      2.00000
    277      -1.6296      2.00000
    278      -1.5170      2.00000
    279      -1.2150      2.00000
    280      -1.1582      2.00000
    281      -1.0991      2.00000
    282      -1.0799      2.00000
    283      -0.9980      2.00000
    284      -0.9799      2.00000
    285      -0.9471      2.00000
    286      -0.8861      2.00000
    287      -0.8542      2.00000
    288      -0.8382      2.00000
    289      -0.7979      2.00000
    290      -0.7865      2.00000
    291      -0.7612      2.00000
    292      -0.7391      2.00000
    293      -0.7309      2.00000
    294      -0.7256      2.00000
    295      -0.6886      2.00000
    296      -0.6712      2.00000
    297      -0.6569      2.00000
    298      -0.6479      2.00000
    299      -0.6310      2.00000
    300      -0.6199      2.00000
    301      -0.5946      2.00000
    302      -0.5631      2.00000
    303      -0.5486      2.00000
    304      -0.5408      2.00000
    305      -0.5346      2.00000
    306      -0.4936      2.00000
    307      -0.4778      2.00000
    308      -0.4552      2.00000
    309      -0.4496      2.00000
    310      -0.4221      2.00000
    311      -0.3906      2.00000
    312      -0.3893      2.00000
    313      -0.3795      2.00000
    314      -0.3615      2.00000
    315      -0.3391      2.00000
    316      -0.3218      2.00000
    317      -0.3074      2.00000
    318      -0.2979      2.00000
    319      -0.2848      2.00000
    320      -0.2738      2.00000
    321      -0.2657      2.00000
    322      -0.2452      2.00000
    323      -0.2333      2.00000
    324      -0.2259      2.00000
    325      -0.2082      2.00000
    326      -0.2061      2.00000
    327      -0.1758      2.00000
    328      -0.1569      2.00000
    329      -0.1513      2.00000
    330      -0.1388      2.00000
    331      -0.1150      2.00000
    332      -0.1079      2.00000
    333      -0.0806      2.00000
    334      -0.0682      2.00000
    335      -0.0379      2.00000
    336      -0.0123      2.00000
    337      -0.0039      2.00000
    338       0.0142      2.00000
    339       0.0270      2.00000
    340       0.0475      2.00000
    341       0.0661      2.00000
    342       0.0738      2.00000
    343       0.0756      2.00000
    344       0.1377      2.00000
    345       0.1571      2.00000
    346       0.1622      2.00000
    347       0.2000      2.00000
    348       0.2122      2.00000
    349       0.2289      2.00000
    350       0.2469      2.00000
    351       0.2549      2.00000
    352       0.2783      2.00000
    353       0.3092      2.00000
    354       0.3353      2.00000
    355       0.3405      2.00000
    356       0.3868      2.00000
    357       0.4062      2.00000
    358       0.4310      2.00000
    359       0.4504      2.00000
    360       0.4823      2.00000
    361       0.4907      2.00000
    362       0.5179      2.00000
    363       0.5509      2.00000
    364       0.5617      2.00000
    365       0.6492      2.00000
    366       0.6829      2.00000
    367       0.6968      2.00000
    368       0.7118      2.00000
    369       0.7255      2.00000
    370       0.7715      2.00000
    371       0.8522      2.00000
    372       0.8754      2.00000
    373       0.9141      2.00000
    374       0.9416      2.00000
    375       0.9685      2.00000
    376       1.0007      2.00000
    377       1.0311      2.00000
    378       1.0497      2.00000
    379       1.0654      2.00000
    380       1.0971      2.00000
    381       1.1104      2.00000
    382       1.1286      2.00000
    383       1.1485      2.00000
    384       1.1586      2.00000
    385       1.1780      2.00000
    386       1.2109      2.00000
    387       1.2277      2.00000
    388       1.2448      2.00000
    389       1.2494      2.00000
    390       1.2570      2.00000
    391       1.2692      2.00000
    392       1.2893      2.00000
    393       1.3040      2.00000
    394       1.3322      2.00000
    395       1.3344      2.00000
    396       1.3467      2.00000
    397       1.3742      2.00000
    398       1.3824      2.00000
    399       1.3971      2.00000
    400       1.4112      2.00000
    401       1.4181      2.00000
    402       1.4349      2.00000
    403       1.4427      2.00000
    404       1.4554      2.00000
    405       1.4688      2.00000
    406       1.4834      2.00000
    407       1.4938      2.00000
    408       1.5045      2.00000
    409       1.5200      2.00000
    410       1.5315      2.00000
    411       1.5558      2.00000
    412       1.5807      2.00000
    413       1.5900      2.00000
    414       1.6136      2.00000
    415       1.6184      2.00000
    416       1.6250      2.00000
    417       1.6422      2.00000
    418       1.6681      2.00000
    419       1.6881      2.00000
    420       1.7075      2.00000
    421       1.7224      2.00000
    422       1.7463      2.00000
    423       1.7603      2.00000
    424       1.7874      2.00000
    425       1.8043      2.00000
    426       1.8187      2.00000
    427       1.8339      2.00000
    428       1.8790      2.00000
    429       1.9323      2.00000
    430       1.9672      2.00000
    431       1.9927      2.00000
    432       2.0453      2.00000
    433       7.2713      0.00000
    434       7.8712      0.00000
    435       8.0173      0.00000
    436       8.0798      0.00000
    437       8.1078      0.00000
    438       8.1252      0.00000
    439       8.2782      0.00000
    440       8.3704      0.00000
    441       8.3743      0.00000
    442       8.4421      0.00000
    443       8.4650      0.00000
    444       8.5061      0.00000
    445       8.5267      0.00000
    446       8.5749      0.00000
    447       8.6242      0.00000
    448       8.6438      0.00000
    449       8.6683      0.00000
    450       8.7003      0.00000
    451       8.7466      0.00000
    452       8.7475      0.00000
    453       8.7564      0.00000
    454       8.7904      0.00000
    455       8.8203      0.00000
    456       8.8423      0.00000
    457       8.8815      0.00000
    458       8.8923      0.00000
    459       8.9094      0.00000
    460       8.9263      0.00000
    461       8.9406      0.00000
    462       8.9476      0.00000
    463       8.9773      0.00000
    464       9.0109      0.00000
    465       9.0328      0.00000
    466       9.0375      0.00000
    467       9.0632      0.00000
    468       9.0839      0.00000
    469       9.0996      0.00000
    470       9.1113      0.00000
    471       9.1356      0.00000
    472       9.1474      0.00000
    473       9.1624      0.00000
    474       9.1769      0.00000
    475       9.1945      0.00000
    476       9.2139      0.00000
    477       9.2265      0.00000
    478       9.2403      0.00000
    479       9.2678      0.00000
    480       9.2802      0.00000
    481       9.2980      0.00000
    482       9.3160      0.00000
    483       9.3246      0.00000
    484       9.3388      0.00000
    485       9.3562      0.00000
    486       9.3666      0.00000
    487       9.3751      0.00000
    488       9.3795      0.00000
    489       9.4028      0.00000
    490       9.4229      0.00000
    491       9.4395      0.00000
    492       9.4482      0.00000
    493       9.4572      0.00000
    494       9.4908      0.00000
    495       9.5098      0.00000
    496       9.5160      0.00000
    497       9.5313      0.00000
    498       9.5485      0.00000
    499       9.5544      0.00000
    500       9.5601      0.00000
    501       9.5780      0.00000
    502       9.5946      0.00000
    503       9.6009      0.00000
    504       9.6047      0.00000
    505       9.6259      0.00000
    506       9.6366      0.00000
    507       9.6474      0.00000
    508       9.6523      0.00000
    509       9.6773      0.00000
    510       9.6900      0.00000
    511       9.6982      0.00000
    512       9.7179      0.00000
    513       9.7196      0.00000
    514       9.7452      0.00000
    515       9.7527      0.00000
    516       9.7617      0.00000
    517       9.8105      0.00000
    518       9.8275      0.00000
    519       9.8421      0.00000
    520       9.8534      0.00000
    521       9.8633      0.00000
    522       9.8800      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4072      2.00000
      2     -36.2663      2.00000
      3     -36.2376      2.00000
      4     -36.1955      2.00000
      5     -36.1686      2.00000
      6     -36.1280      2.00000
      7     -36.1128      2.00000
      8     -35.9640      2.00000
      9     -35.9006      2.00000
     10     -35.8910      2.00000
     11     -35.8557      2.00000
     12     -35.8095      2.00000
     13     -35.7810      2.00000
     14     -35.7559      2.00000
     15     -35.7522      2.00000
     16     -35.7385      2.00000
     17     -35.7174      2.00000
     18     -35.7139      2.00000
     19     -35.6920      2.00000
     20     -35.6886      2.00000
     21     -35.6570      2.00000
     22     -35.5415      2.00000
     23     -35.5335      2.00000
     24     -35.5285      2.00000
     25     -35.5279      2.00000
     26     -35.4968      2.00000
     27     -35.4948      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4289      2.00000
     31     -18.9041      2.00000
     32     -18.6641      2.00000
     33     -18.6002      2.00000
     34     -18.4152      2.00000
     35     -18.3813      2.00000
     36     -18.3448      2.00000
     37     -18.2915      2.00000
     38     -18.2807      2.00000
     39     -18.2295      2.00000
     40     -18.2110      2.00000
     41     -18.1205      2.00000
     42     -18.0985      2.00000
     43     -18.0373      2.00000
     44     -18.0349      2.00000
     45     -18.0175      2.00000
     46     -17.9999      2.00000
     47     -17.9793      2.00000
     48     -17.9097      2.00000
     49     -17.8496      2.00000
     50     -17.6744      2.00000
     51     -17.5812      2.00000
     52     -17.5482      2.00000
     53     -17.5242      2.00000
     54     -17.5087      2.00000
     55     -17.4731      2.00000
     56     -17.4267      2.00000
     57     -17.4035      2.00000
     58     -17.3852      2.00000
     59     -17.3565      2.00000
     60     -17.3424      2.00000
     61     -17.3347      2.00000
     62     -17.3123      2.00000
     63     -17.2915      2.00000
     64     -17.2432      2.00000
     65     -17.2224      2.00000
     66     -17.2163      2.00000
     67     -17.2116      2.00000
     68     -17.1933      2.00000
     69     -17.1805      2.00000
     70     -17.1801      2.00000
     71     -17.1665      2.00000
     72     -17.1435      2.00000
     73     -17.1309      2.00000
     74     -17.1130      2.00000
     75     -17.0925      2.00000
     76     -17.0794      2.00000
     77     -17.0644      2.00000
     78     -17.0433      2.00000
     79     -17.0362      2.00000
     80     -17.0255      2.00000
     81     -17.0184      2.00000
     82     -17.0110      2.00000
     83     -16.9982      2.00000
     84     -16.9843      2.00000
     85     -16.9751      2.00000
     86     -16.9679      2.00000
     87     -16.9577      2.00000
     88     -16.9541      2.00000
     89     -16.9508      2.00000
     90     -16.9357      2.00000
     91     -16.9228      2.00000
     92     -16.9201      2.00000
     93     -16.9018      2.00000
     94     -16.8958      2.00000
     95     -16.8857      2.00000
     96     -16.8673      2.00000
     97     -16.8612      2.00000
     98     -16.8481      2.00000
     99     -16.8367      2.00000
    100     -16.8278      2.00000
    101     -16.8203      2.00000
    102     -16.8098      2.00000
    103     -16.7934      2.00000
    104     -16.7841      2.00000
    105     -16.7829      2.00000
    106     -16.7759      2.00000
    107     -16.7675      2.00000
    108     -16.7651      2.00000
    109     -16.7433      2.00000
    110     -16.7365      2.00000
    111     -16.7290      2.00000
    112     -16.7231      2.00000
    113     -16.7087      2.00000
    114     -16.7003      2.00000
    115     -16.6983      2.00000
    116     -16.6825      2.00000
    117     -16.6748      2.00000
    118     -16.6725      2.00000
    119     -16.6510      2.00000
    120     -16.6407      2.00000
    121     -16.6227      2.00000
    122     -16.6156      2.00000
    123     -16.5978      2.00000
    124     -16.5903      2.00000
    125     -16.5839      2.00000
    126     -16.5713      2.00000
    127     -16.5648      2.00000
    128     -16.5520      2.00000
    129     -16.5433      2.00000
    130     -16.5417      2.00000
    131     -16.5303      2.00000
    132     -16.4857      2.00000
    133     -16.4666      2.00000
    134     -16.4333      2.00000
    135     -16.4304      2.00000
    136     -16.3988      2.00000
    137     -16.3974      2.00000
    138     -16.3648      2.00000
    139     -16.3350      2.00000
    140     -15.8185      2.00000
    141     -15.7307      2.00000
    142     -15.7153      2.00000
    143     -15.6593      2.00000
    144     -15.5892      2.00000
    145     -15.5337      2.00000
    146     -15.5236      2.00000
    147     -15.4856      2.00000
    148     -15.4506      2.00000
    149     -15.4102      2.00000
    150     -15.4050      2.00000
    151     -15.3815      2.00000
    152     -15.3558      2.00000
    153     -15.3392      2.00000
    154     -15.3334      2.00000
    155     -15.3218      2.00000
    156     -15.2934      2.00000
    157     -15.2765      2.00000
    158     -15.2423      2.00000
    159     -15.2204      2.00000
    160     -15.2096      2.00000
    161     -15.2085      2.00000
    162     -15.1953      2.00000
    163     -15.1912      2.00000
    164     -15.1724      2.00000
    165     -15.1702      2.00000
    166     -15.1671      2.00000
    167     -15.1603      2.00000
    168     -15.1316      2.00000
    169     -15.1063      2.00000
    170     -15.0947      2.00000
    171     -15.0818      2.00000
    172     -15.0693      2.00000
    173     -15.0465      2.00000
    174     -15.0423      2.00000
    175     -15.0271      2.00000
    176     -15.0066      2.00000
    177     -14.9952      2.00000
    178     -14.9836      2.00000
    179     -14.9781      2.00000
    180     -14.9576      2.00000
    181     -14.9348      2.00000
    182     -14.9201      2.00000
    183     -14.9128      2.00000
    184     -14.8900      2.00000
    185     -14.8868      2.00000
    186     -14.8639      2.00000
    187     -14.8559      2.00000
    188     -14.8434      2.00000
    189     -14.8228      2.00000
    190     -14.8133      2.00000
    191     -14.7910      2.00000
    192     -14.7666      2.00000
    193     -14.7565      2.00000
    194     -14.7299      2.00000
    195     -14.7202      2.00000
    196     -14.5496      2.00000
    197     -14.5290      2.00000
    198     -14.4555      2.00000
    199      -6.5070      2.00000
    200      -5.4378      2.00000
    201      -5.3590      2.00000
    202      -5.2436      2.00000
    203      -5.0847      2.00000
    204      -5.0795      2.00000
    205      -4.9886      2.00000
    206      -4.9675      2.00000
    207      -4.9634      2.00000
    208      -4.9341      2.00000
    209      -4.8776      2.00000
    210      -4.7976      2.00000
    211      -4.7898      2.00000
    212      -4.7501      2.00000
    213      -4.7074      2.00000
    214      -4.6737      2.00000
    215      -4.6594      2.00000
    216      -4.5982      2.00000
    217      -4.5345      2.00000
    218      -3.6947      2.00000
    219      -3.4629      2.00000
    220      -3.3949      2.00000
    221      -3.2721      2.00000
    222      -3.2426      2.00000
    223      -3.1506      2.00000
    224      -3.1114      2.00000
    225      -3.0953      2.00000
    226      -3.0792      2.00000
    227      -3.0674      2.00000
    228      -3.0173      2.00000
    229      -2.9987      2.00000
    230      -2.9797      2.00000
    231      -2.9573      2.00000
    232      -2.9429      2.00000
    233      -2.9201      2.00000
    234      -2.9003      2.00000
    235      -2.8640      2.00000
    236      -2.8320      2.00000
    237      -2.8166      2.00000
    238      -2.7919      2.00000
    239      -2.7670      2.00000
    240      -2.7501      2.00000
    241      -2.7431      2.00000
    242      -2.7367      2.00000
    243      -2.7206      2.00000
    244      -2.7036      2.00000
    245      -2.6945      2.00000
    246      -2.6659      2.00000
    247      -2.6627      2.00000
    248      -2.6326      2.00000
    249      -2.6192      2.00000
    250      -2.5928      2.00000
    251      -2.5754      2.00000
    252      -2.5728      2.00000
    253      -2.5557      2.00000
    254      -2.5534      2.00000
    255      -2.5096      2.00000
    256      -2.4950      2.00000
    257      -2.4743      2.00000
    258      -2.4408      2.00000
    259      -2.4116      2.00000
    260      -2.3963      2.00000
    261      -2.3952      2.00000
    262      -2.3775      2.00000
    263      -2.3424      2.00000
    264      -2.3329      2.00000
    265      -2.3030      2.00000
    266      -2.2796      2.00000
    267      -2.2560      2.00000
    268      -2.2228      2.00000
    269      -2.2036      2.00000
    270      -2.1870      2.00000
    271      -2.1789      2.00000
    272      -2.1453      2.00000
    273      -2.1195      2.00000
    274      -2.0779      2.00000
    275      -2.0181      2.00000
    276      -1.9415      2.00000
    277      -1.6313      2.00000
    278      -1.5774      2.00000
    279      -1.2235      2.00000
    280      -1.1340      2.00000
    281      -1.0746      2.00000
    282      -1.0383      2.00000
    283      -1.0005      2.00000
    284      -0.9739      2.00000
    285      -0.9547      2.00000
    286      -0.8869      2.00000
    287      -0.8688      2.00000
    288      -0.8152      2.00000
    289      -0.8102      2.00000
    290      -0.7836      2.00000
    291      -0.7667      2.00000
    292      -0.7592      2.00000
    293      -0.7202      2.00000
    294      -0.7108      2.00000
    295      -0.6992      2.00000
    296      -0.6846      2.00000
    297      -0.6740      2.00000
    298      -0.6472      2.00000
    299      -0.6301      2.00000
    300      -0.6209      2.00000
    301      -0.6105      2.00000
    302      -0.5571      2.00000
    303      -0.5464      2.00000
    304      -0.5386      2.00000
    305      -0.5236      2.00000
    306      -0.4919      2.00000
    307      -0.4669      2.00000
    308      -0.4543      2.00000
    309      -0.4378      2.00000
    310      -0.4266      2.00000
    311      -0.3831      2.00000
    312      -0.3772      2.00000
    313      -0.3721      2.00000
    314      -0.3531      2.00000
    315      -0.3439      2.00000
    316      -0.3169      2.00000
    317      -0.3092      2.00000
    318      -0.2985      2.00000
    319      -0.2882      2.00000
    320      -0.2784      2.00000
    321      -0.2663      2.00000
    322      -0.2417      2.00000
    323      -0.2314      2.00000
    324      -0.2213      2.00000
    325      -0.2105      2.00000
    326      -0.2052      2.00000
    327      -0.1801      2.00000
    328      -0.1671      2.00000
    329      -0.1406      2.00000
    330      -0.1282      2.00000
    331      -0.1233      2.00000
    332      -0.1176      2.00000
    333      -0.0886      2.00000
    334      -0.0675      2.00000
    335      -0.0524      2.00000
    336      -0.0141      2.00000
    337       0.0071      2.00000
    338       0.0132      2.00000
    339       0.0330      2.00000
    340       0.0461      2.00000
    341       0.0727      2.00000
    342       0.0853      2.00000
    343       0.0911      2.00000
    344       0.1247      2.00000
    345       0.1554      2.00000
    346       0.1719      2.00000
    347       0.1984      2.00000
    348       0.2152      2.00000
    349       0.2227      2.00000
    350       0.2459      2.00000
    351       0.2520      2.00000
    352       0.2802      2.00000
    353       0.3056      2.00000
    354       0.3364      2.00000
    355       0.3507      2.00000
    356       0.3839      2.00000
    357       0.4086      2.00000
    358       0.4234      2.00000
    359       0.4529      2.00000
    360       0.4782      2.00000
    361       0.4940      2.00000
    362       0.5260      2.00000
    363       0.5514      2.00000
    364       0.5557      2.00000
    365       0.6506      2.00000
    366       0.6685      2.00000
    367       0.6807      2.00000
    368       0.7081      2.00000
    369       0.7239      2.00000
    370       0.8343      2.00000
    371       0.8550      2.00000
    372       0.8718      2.00000
    373       0.9179      2.00000
    374       0.9392      2.00000
    375       0.9586      2.00000
    376       1.0008      2.00000
    377       1.0211      2.00000
    378       1.0442      2.00000
    379       1.0523      2.00000
    380       1.0822      2.00000
    381       1.0924      2.00000
    382       1.1062      2.00000
    383       1.1525      2.00000
    384       1.1743      2.00000
    385       1.1993      2.00000
    386       1.2141      2.00000
    387       1.2252      2.00000
    388       1.2435      2.00000
    389       1.2507      2.00000
    390       1.2594      2.00000
    391       1.2708      2.00000
    392       1.2838      2.00000
    393       1.2992      2.00000
    394       1.3290      2.00000
    395       1.3403      2.00000
    396       1.3474      2.00000
    397       1.3720      2.00000
    398       1.3933      2.00000
    399       1.3981      2.00000
    400       1.4090      2.00000
    401       1.4189      2.00000
    402       1.4301      2.00000
    403       1.4351      2.00000
    404       1.4645      2.00000
    405       1.4728      2.00000
    406       1.4807      2.00000
    407       1.5096      2.00000
    408       1.5123      2.00000
    409       1.5233      2.00000
    410       1.5375      2.00000
    411       1.5572      2.00000
    412       1.5729      2.00000
    413       1.5986      2.00000
    414       1.6088      2.00000
    415       1.6153      2.00000
    416       1.6237      2.00000
    417       1.6468      2.00000
    418       1.6611      2.00000
    419       1.6928      2.00000
    420       1.7029      2.00000
    421       1.7145      2.00000
    422       1.7360      2.00000
    423       1.7664      2.00000
    424       1.7818      2.00000
    425       1.8038      2.00000
    426       1.8179      2.00000
    427       1.8387      2.00000
    428       1.8754      2.00000
    429       1.9350      2.00000
    430       1.9680      2.00000
    431       1.9924      2.00000
    432       2.0450      2.00000
    433       7.2150      0.00000
    434       7.9318      0.00000
    435       7.9914      0.00000
    436       8.0659      0.00000
    437       8.0926      0.00000
    438       8.1360      0.00000
    439       8.2693      0.00000
    440       8.3319      0.00000
    441       8.3931      0.00000
    442       8.4692      0.00000
    443       8.4903      0.00000
    444       8.5188      0.00000
    445       8.5655      0.00000
    446       8.5965      0.00000
    447       8.6054      0.00000
    448       8.6253      0.00000
    449       8.6615      0.00000
    450       8.6889      0.00000
    451       8.7108      0.00000
    452       8.7338      0.00000
    453       8.7540      0.00000
    454       8.8055      0.00000
    455       8.8209      0.00000
    456       8.8478      0.00000
    457       8.8539      0.00000
    458       8.8820      0.00000
    459       8.8950      0.00000
    460       8.9435      0.00000
    461       8.9650      0.00000
    462       8.9776      0.00000
    463       8.9991      0.00000
    464       9.0140      0.00000
    465       9.0273      0.00000
    466       9.0469      0.00000
    467       9.0528      0.00000
    468       9.0908      0.00000
    469       9.1045      0.00000
    470       9.1302      0.00000
    471       9.1420      0.00000
    472       9.1591      0.00000
    473       9.1876      0.00000
    474       9.1929      0.00000
    475       9.2167      0.00000
    476       9.2235      0.00000
    477       9.2316      0.00000
    478       9.2411      0.00000
    479       9.2461      0.00000
    480       9.2681      0.00000
    481       9.2886      0.00000
    482       9.3002      0.00000
    483       9.3284      0.00000
    484       9.3438      0.00000
    485       9.3612      0.00000
    486       9.3639      0.00000
    487       9.3669      0.00000
    488       9.3952      0.00000
    489       9.3994      0.00000
    490       9.4121      0.00000
    491       9.4196      0.00000
    492       9.4318      0.00000
    493       9.4685      0.00000
    494       9.4736      0.00000
    495       9.5004      0.00000
    496       9.5208      0.00000
    497       9.5402      0.00000
    498       9.5425      0.00000
    499       9.5676      0.00000
    500       9.5748      0.00000
    501       9.5842      0.00000
    502       9.5918      0.00000
    503       9.6022      0.00000
    504       9.6138      0.00000
    505       9.6296      0.00000
    506       9.6471      0.00000
    507       9.6564      0.00000
    508       9.6705      0.00000
    509       9.6882      0.00000
    510       9.6998      0.00000
    511       9.7046      0.00000
    512       9.7148      0.00000
    513       9.7242      0.00000
    514       9.7450      0.00000
    515       9.7564      0.00000
    516       9.7843      0.00000
    517       9.8033      0.00000
    518       9.8090      0.00000
    519       9.8283      0.00000
    520       9.8478      0.00000
    521       9.8687      0.00000
    522       9.8698      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.035  -0.027 -12.145   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.34620-16761.05277-15830.61245    16.35740    -7.39363   -55.28310
  Hartree  5564.46402  5658.79304  6095.45464     9.09094     4.08845   -25.53275
  E(xc)   -4054.01402 -4053.32322 -4049.00787     0.15037    -0.25319    -0.12783
  Local   -1895.74114 -2160.18451 -3458.94552   -20.29242    -5.64202    74.22622
  n-local -2183.63944 -2183.11461 -2199.93055     0.69645     0.98495    -0.64600
  augment  1164.21755  1163.28442  1164.72604    -0.45430     0.41088     0.52781
  Kinetic 15140.58689 15121.33818 15065.64272    -9.24520     6.71912     6.59237
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56886   -50.35599   -48.76951    -3.69676    -1.08543    -0.24328
  in kB     -47.49418   -49.24177   -47.69039    -3.61496    -1.06141    -0.23790
  external pressure =      -48.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.363E+01 0.100E+03   -.113E+03 0.600E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.362E-03 -.191E-03 0.172E-03
   0.972E+02 0.293E+01 0.995E+02   -.117E+03 0.483E+01 -.126E+03   0.203E+02 -.775E+01 0.265E+02   0.971E-03 0.819E-03 -.639E-03
   0.106E+03 0.802E+01 0.898E+02   -.124E+03 0.212E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.815E-03 -.312E-03 0.120E-03
   -.885E+02 0.441E+01 -.968E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   -.431E-05 -.166E-03 -.538E-03
   -.112E+03 0.391E+01 -.106E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.918E+01 -.275E+02   0.135E-02 0.476E-03 0.110E-03
   -.895E+02 -.142E+01 -.100E+03   0.106E+03 -.912E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.284E-03 -.206E-03 -.324E-04
   -.502E+02 0.787E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.870E+00 0.199E+02 0.265E+02   0.147E-04 -.582E-04 0.235E-03
   -.557E+02 0.764E+02 0.100E+03   0.596E+02 -.971E+02 -.127E+03   -.395E+01 0.207E+02 0.270E+02   -.756E-03 -.153E-03 -.683E-03
   -.621E+02 0.897E+02 0.844E+02   0.623E+02 -.110E+03 -.109E+03   -.240E+00 0.202E+02 0.249E+02   0.116E-03 0.129E-03 0.153E-03
   0.401E+02 -.731E+02 -.978E+02   -.388E+02 0.928E+02 0.124E+03   -.128E+01 -.196E+02 -.265E+02   -.105E-02 -.306E-05 -.470E-03
   0.677E+02 -.874E+02 -.105E+03   -.704E+02 0.108E+03 0.132E+03   0.265E+01 -.206E+02 -.276E+02   -.126E-02 -.192E-03 -.485E-03
   0.451E+02 -.748E+02 -.101E+03   -.446E+02 0.944E+02 0.128E+03   -.513E+00 -.197E+02 -.274E+02   -.429E-03 -.614E-04 -.242E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.990E+01 0.269E+02   -.981E-04 -.493E-03 0.129E-04
   -.357E+02 -.828E+02 0.989E+02   0.525E+02 0.919E+02 -.127E+03   -.168E+02 -.914E+01 0.278E+02   -.182E-03 -.566E-03 -.145E-03
   -.435E+02 -.923E+02 0.104E+03   0.605E+02 0.101E+03 -.130E+03   -.170E+02 -.872E+01 0.262E+02   -.257E-03 -.140E-02 -.477E-03
   0.401E+02 0.689E+02 -.105E+03   -.571E+02 -.764E+02 0.133E+03   0.170E+02 0.757E+01 -.273E+02   -.104E-03 -.441E-03 -.454E-03
   0.549E+02 0.689E+02 -.103E+03   -.730E+02 -.765E+02 0.131E+03   0.181E+02 0.764E+01 -.283E+02   0.170E-02 0.451E-02 0.651E-04
   0.413E+02 0.765E+02 -.101E+03   -.586E+02 -.853E+02 0.129E+03   0.173E+02 0.879E+01 -.279E+02   -.119E-03 0.266E-03 0.529E-04
   -.913E+02 -.493E+01 0.101E+03   0.108E+03 -.429E+01 -.128E+03   -.172E+02 0.922E+01 0.273E+02   -.351E-03 -.482E-03 -.216E-03
   -.998E+02 -.422E+00 0.984E+02   0.116E+03 -.914E+01 -.127E+03   -.164E+02 0.956E+01 0.287E+02   0.972E-04 -.809E-05 0.549E-03
   -.916E+02 -.616E+00 0.104E+03   0.109E+03 -.903E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   -.290E-03 -.116E-04 -.751E-03
   0.856E+02 0.551E+00 -.102E+03   -.102E+03 0.100E+02 0.130E+03   0.161E+02 -.105E+02 -.274E+02   -.306E-04 -.437E-03 0.170E-03
   0.876E+02 0.621E+00 -.901E+02   -.102E+03 0.102E+02 0.117E+03   0.148E+02 -.108E+02 -.274E+02   -.402E-03 -.669E-03 -.694E-04
   0.848E+02 0.572E+01 -.101E+03   -.101E+03 0.418E+01 0.129E+03   0.163E+02 -.991E+01 -.281E+02   -.939E-05 -.453E-03 -.656E-03
   0.517E+02 -.785E+02 0.100E+03   -.518E+02 0.984E+02 -.128E+03   0.789E-01 -.200E+02 0.272E+02   -.241E-03 -.108E-05 0.329E-03
   0.585E+02 -.804E+02 0.100E+03   -.584E+02 0.999E+02 -.128E+03   -.104E+00 -.196E+02 0.283E+02   -.547E-03 -.216E-05 0.469E-03
   0.495E+02 -.788E+02 0.104E+03   -.494E+02 0.984E+02 -.130E+03   -.911E-01 -.196E+02 0.266E+02   -.661E-04 0.771E-04 -.743E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.167E-03 -.897E-04 0.255E-03
   -.477E+02 0.806E+02 -.842E+02   0.445E+02 -.100E+03 0.110E+03   0.328E+01 0.194E+02 -.256E+02   0.838E-03 -.930E-03 0.236E-03
   -.498E+02 0.762E+02 -.998E+02   0.493E+02 -.961E+02 0.128E+03   0.591E+00 0.199E+02 -.281E+02   -.362E-03 -.434E-03 -.187E-03
   0.426E+02 0.839E+02 0.101E+03   -.595E+02 -.958E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.297E-03 -.602E-03 -.426E-03
   0.517E+02 0.619E+02 0.106E+03   -.673E+02 -.720E+02 -.132E+03   0.156E+02 0.101E+02 0.258E+02   0.686E-03 -.747E-03 0.267E-02
   0.460E+02 0.807E+02 0.993E+02   -.633E+02 -.909E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.463E-04 -.752E-03 -.588E-03
   -.446E+02 -.763E+02 -.100E+03   0.622E+02 0.856E+02 0.127E+03   -.176E+02 -.925E+01 -.269E+02   -.161E-03 0.230E-03 -.103E-03
   -.498E+02 -.772E+02 -.104E+03   0.679E+02 0.864E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   -.130E-04 -.195E-02 -.140E-03
   -.410E+02 -.834E+02 -.979E+02   0.585E+02 0.942E+02 0.126E+03   -.175E+02 -.109E+02 -.277E+02   0.456E-04 0.129E-02 -.166E-02
   -.650E+02 -.237E+02 -.187E+01   0.907E+02 0.428E+02 0.223E+01   -.258E+02 -.191E+02 -.361E+00   -.312E-03 -.110E-03 0.433E-03
   -.743E+02 -.259E+02 -.967E+01   0.100E+03 0.451E+02 0.111E+02   -.259E+02 -.192E+02 -.147E+01   0.888E-04 -.121E-02 0.854E-04
   -.651E+02 -.249E+02 0.236E+00   0.912E+02 0.438E+02 0.162E+00   -.260E+02 -.189E+02 -.391E+00   -.673E-03 0.207E-04 0.480E-04
   0.618E+02 0.246E+02 0.282E+01   -.876E+02 -.434E+02 -.330E+01   0.259E+02 0.189E+02 0.475E+00   -.287E-03 -.290E-03 -.344E-03
   0.760E+02 0.205E+02 0.111E+01   -.999E+02 -.420E+02 -.151E+01   0.238E+02 0.214E+02 0.403E+00   0.633E-03 -.120E-02 0.443E-03
   0.644E+02 0.228E+02 0.261E+01   -.901E+02 -.419E+02 -.259E+01   0.257E+02 0.191E+02 -.249E-01   -.271E-03 0.493E-04 -.661E-03
   0.523E+02 -.410E+02 -.192E+01   -.818E+02 0.537E+02 0.207E+01   0.295E+02 -.127E+02 -.154E+00   -.204E-03 -.192E-03 0.145E-03
   0.530E+02 -.352E+02 -.619E+01   -.823E+02 0.490E+02 0.595E+01   0.293E+02 -.138E+02 0.242E+00   -.306E-03 -.107E-02 0.117E-03
   0.508E+02 -.490E+02 0.357E+01   -.801E+02 0.620E+02 -.308E+01   0.293E+02 -.130E+02 -.494E+00   0.717E-04 -.754E-03 -.887E-03
   -.522E+02 0.471E+02 0.240E+01   0.814E+02 -.599E+02 -.288E+01   -.292E+02 0.128E+02 0.475E+00   -.225E-03 -.175E-03 -.401E-03
   -.610E+02 0.158E+02 0.409E+01   0.918E+02 -.266E+02 -.446E+01   -.308E+02 0.108E+02 0.383E+00   -.478E-03 0.336E-03 0.112E-02
   -.522E+02 0.425E+02 0.252E+01   0.817E+02 -.553E+02 -.258E+01   -.294E+02 0.128E+02 0.612E-01   -.998E-04 -.399E-03 -.350E-03
   0.113E+02 0.663E+02 0.368E+01   -.752E+01 -.982E+02 -.401E+01   -.376E+01 0.318E+02 0.330E+00   -.265E-03 -.234E-03 0.232E-03
   0.780E+01 0.694E+02 0.361E+01   -.305E+01 -.101E+03 -.418E+01   -.475E+01 0.317E+02 0.567E+00   0.145E-03 -.229E-04 -.425E-03
   0.960E+01 0.707E+02 0.859E+01   -.584E+01 -.103E+03 -.897E+01   -.376E+01 0.319E+02 0.375E+00   -.387E-03 -.221E-03 -.525E-03
   -.885E+01 -.702E+02 -.824E+01   0.538E+01 0.102E+03 0.908E+01   0.346E+01 -.321E+02 -.845E+00   -.298E-03 -.495E-03 -.129E-03
   0.116E+02 -.585E+02 -.408E+01   -.187E+02 0.898E+02 0.427E+01   0.714E+01 -.313E+02 -.188E+00   0.248E-03 -.764E-04 0.590E-03
   -.108E+02 -.660E+02 -.266E+01   0.706E+01 0.978E+02 0.325E+01   0.375E+01 -.318E+02 -.586E+00   -.570E-04 -.224E-03 -.386E-03
   -.859E+02 0.131E+02 0.492E+01   0.114E+03 0.162E+01 -.591E+01   -.285E+02 -.148E+02 0.986E+00   -.284E-03 -.294E-03 0.229E-03
   -.828E+02 0.512E+01 0.209E+02   0.111E+03 0.105E+02 -.244E+02   -.279E+02 -.157E+02 0.357E+01   0.290E-04 -.122E-03 0.483E-03
   -.872E+02 0.167E+02 0.376E+01   0.116E+03 -.169E+01 -.427E+01   -.285E+02 -.150E+02 0.508E+00   -.216E-03 -.314E-03 -.512E-03
   0.857E+02 -.135E+02 -.348E+01   -.114E+03 -.123E+01 0.329E+01   0.287E+02 0.148E+02 0.193E+00   -.549E-03 -.506E-03 -.941E-04
   0.645E+02 0.103E+02 -.179E+02   -.908E+02 -.269E+02 0.198E+02   0.262E+02 0.166E+02 -.189E+01   0.311E-03 -.376E-03 0.855E-03
   0.852E+02 -.122E+02 0.287E+01   -.114E+03 -.265E+01 -.308E+01   0.284E+02 0.148E+02 0.206E+00   -.196E-03 -.135E-03 -.736E-04
   0.321E+02 -.808E+02 0.515E+01   -.591E+02 0.980E+02 -.618E+01   0.270E+02 -.172E+02 0.103E+01   -.195E-03 -.826E-05 0.348E-03
   0.324E+02 -.759E+02 0.670E+01   -.596E+02 0.929E+02 -.947E+01   0.272E+02 -.170E+02 0.279E+01   0.803E-04 -.590E-03 0.754E-03
   0.322E+02 -.868E+02 0.493E+01   -.595E+02 0.104E+03 -.554E+01   0.273E+02 -.175E+02 0.611E+00   -.376E-03 -.105E-03 0.361E-04
   -.336E+02 0.831E+02 -.216E+01   0.607E+02 -.101E+03 0.173E+01   -.272E+02 0.176E+02 0.427E+00   -.415E-03 0.855E-04 0.219E-03
   -.548E+02 0.528E+02 -.235E+01   0.828E+02 -.664E+02 0.325E+01   -.280E+02 0.136E+02 -.904E+00   0.100E-03 -.301E-03 0.149E-03
   -.319E+02 0.800E+02 0.771E+00   0.590E+02 -.972E+02 -.734E+00   -.270E+02 0.172E+02 -.366E-01   -.332E-03 -.726E-04 -.320E-03
   0.551E+02 0.674E+02 -.234E+01   -.566E+02 -.995E+02 0.226E+01   0.141E+01 0.320E+02 0.764E-01   -.545E-04 -.171E-03 0.497E-03
   0.670E+02 0.701E+02 -.972E+01   -.698E+02 -.102E+03 0.102E+02   0.279E+01 0.322E+02 -.478E+00   -.700E-03 -.181E-02 -.382E-03
   0.556E+02 0.639E+02 -.493E+01   -.570E+02 -.960E+02 0.627E+01   0.141E+01 0.321E+02 -.133E+01   0.163E-03 -.385E-03 0.368E-03
   -.518E+02 -.670E+02 0.997E+01   0.532E+02 0.989E+02 -.121E+02   -.138E+01 -.319E+02 0.211E+01   -.253E-03 -.235E-03 -.832E-03
   -.429E+02 -.666E+02 0.182E+02   0.431E+02 0.983E+02 -.219E+02   -.117E+00 -.317E+02 0.372E+01   0.107E-02 0.419E-03 -.107E-02
   -.546E+02 -.686E+02 0.856E+01   0.560E+02 0.101E+03 -.958E+01   -.141E+01 -.321E+02 0.101E+01   0.105E-03 -.260E-03 -.660E-03
   -.114E+00 0.221E+00 0.307E+02   0.293E+00 0.207E+00 -.637E+02   -.181E+00 -.430E+00 0.329E+02   -.910E-05 -.119E-03 0.578E-03
   -.880E+01 -.176E+02 0.181E+02   0.142E+02 0.296E+02 -.485E+02   -.536E+01 -.120E+02 0.304E+02   0.129E-02 0.229E-02 -.345E-02
   0.225E+01 0.342E+01 0.502E+02   -.219E+01 -.300E+01 -.830E+02   -.557E-01 -.419E+00 0.328E+02   0.237E-03 0.117E-03 -.792E-03
   -.398E+00 -.836E+00 0.287E+02   0.100E+01 0.213E+01 -.614E+02   -.610E+00 -.129E+01 0.327E+02   -.659E-04 -.102E-03 -.411E-03
   0.390E+02 0.872E+02 -.337E+01   -.512E+02 -.121E+03 -.130E+02   0.122E+02 0.342E+02 0.165E+02   0.204E-02 0.557E-02 -.837E-03
   0.268E+00 0.208E+00 0.344E+02   -.254E+00 0.121E+00 -.673E+02   -.153E-01 -.330E+00 0.329E+02   0.695E-04 -.455E-04 -.308E-03
   0.106E+03 0.455E+02 0.347E+01   -.104E+03 -.463E+02 -.340E+01   -.190E+01 0.821E+00 -.795E-01   -.327E-04 -.972E-04 0.709E-03
   0.986E+02 0.327E+02 -.167E+02   -.966E+02 -.335E+02 0.158E+02   -.192E+01 0.855E+00 0.815E+00   0.574E-03 -.288E-03 -.386E-03
   0.113E+03 0.490E+02 0.196E+02   -.112E+03 -.498E+02 -.188E+02   -.184E+01 0.799E+00 -.845E+00   0.354E-03 -.568E-03 -.680E-03
   -.107E+03 -.479E+02 -.322E+01   0.105E+03 0.487E+02 0.277E+01   0.198E+01 -.766E+00 0.443E+00   0.337E-03 0.368E-03 -.457E-03
   -.112E+03 -.688E+02 -.824E+01   0.110E+03 0.678E+02 0.829E+01   0.278E+01 0.103E+01 -.709E-01   -.527E-03 -.152E-03 0.181E-02
   -.107E+03 -.466E+02 0.164E+02   0.105E+03 0.473E+02 -.159E+02   0.201E+01 -.782E+00 -.549E+00   0.208E-03 0.169E-03 -.688E-03
   -.966E+02 0.695E+02 0.460E+01   0.962E+02 -.675E+02 -.455E+01   0.344E+00 -.209E+01 -.462E-01   0.161E-03 -.153E-03 0.476E-03
   -.917E+02 0.624E+02 -.168E+02   0.915E+02 -.606E+02 0.156E+02   0.195E+00 -.175E+01 0.115E+01   0.803E-03 0.874E-03 -.276E-03
   -.986E+02 0.794E+02 0.274E+02   0.985E+02 -.774E+02 -.266E+02   0.113E+00 -.206E+01 -.811E+00   0.614E-03 0.163E-03 -.717E-03
   0.901E+02 -.720E+02 -.535E+00   -.898E+02 0.698E+02 0.335E+00   -.267E+00 0.212E+01 0.199E+00   -.249E-03 -.193E-03 0.140E-03
   0.110E+03 -.377E+02 -.560E+01   -.108E+03 0.358E+02 0.578E+01   -.248E+01 0.184E+01 -.177E+00   -.879E-03 0.408E-03 0.125E-02
   0.954E+02 -.698E+02 0.119E+02   -.950E+02 0.677E+02 -.114E+02   -.324E+00 0.212E+01 -.510E+00   -.263E-04 -.308E-04 -.988E-03
   -.110E+02 -.118E+03 0.561E+01   0.937E+01 0.117E+03 -.550E+01   0.162E+01 0.135E+01 -.111E+00   0.910E-04 0.702E-04 0.435E-03
   -.538E+01 -.112E+03 -.159E+02   0.403E+01 0.110E+03 0.151E+02   0.132E+01 0.146E+01 0.763E+00   -.454E-03 0.893E-03 -.361E-04
   -.755E+01 -.120E+03 0.330E+02   0.591E+01 0.119E+03 -.320E+02   0.164E+01 0.121E+01 -.954E+00   0.437E-04 0.309E-03 -.700E-03
   0.142E+02 0.112E+03 -.526E+01   -.125E+02 -.111E+03 0.482E+01   -.168E+01 -.129E+01 0.432E+00   0.269E-03 -.520E-03 -.126E-04
   -.444E+02 0.109E+03 -.539E+01   0.433E+02 -.106E+03 0.532E+01   0.106E+01 -.290E+01 0.656E-01   0.138E-03 -.114E-03 0.588E-03
   0.116E+02 0.117E+03 0.117E+02   -.100E+02 -.116E+03 -.113E+02   -.163E+01 -.131E+01 -.476E+00   -.122E-04 -.151E-03 -.116E-02
   0.430E+01 0.721E+01 -.685E+02   -.406E+01 -.712E+01 0.680E+02   -.239E+00 -.902E-01 0.478E+00   -.471E-03 0.236E-03 -.768E-03
   -.130E+02 -.408E+01 -.314E+02   0.126E+02 0.391E+01 0.323E+02   0.371E+00 0.146E+00 -.936E+00   0.515E-03 -.799E-03 -.213E-03
   0.239E+01 0.340E+00 -.464E+02   -.232E+01 -.340E+00 0.468E+02   -.671E-01 -.647E-02 -.403E+00   -.622E-04 0.637E-04 0.773E-04
   0.142E+01 0.142E+02 0.369E+02   -.129E+01 -.139E+02 -.377E+02   -.127E+00 -.324E+00 0.774E+00   -.156E-03 -.539E-03 0.173E-03
   0.316E+01 -.875E+01 0.675E+02   -.348E+01 0.880E+01 -.665E+02   0.314E+00 -.420E-01 -.956E+00   -.404E-03 0.396E-03 0.313E-03
   -.111E+01 -.613E+00 0.574E+02   0.110E+01 0.615E+00 -.572E+02   0.477E-02 -.938E-03 -.131E+00   -.169E-03 0.296E-03 -.404E-04
   0.456E+01 0.366E+00 -.608E+02   -.443E+01 -.385E+00 0.606E+02   -.136E+00 0.126E-01 0.199E+00   -.260E-04 0.209E-03 0.304E-03
   0.981E+01 -.193E+02 -.636E+02   -.101E+02 0.191E+02 0.628E+02   0.267E+00 0.265E+00 0.766E+00   -.419E-03 -.368E-03 0.832E-03
   0.385E+01 -.180E+01 -.380E+02   -.379E+01 0.178E+01 0.389E+02   -.567E-01 0.948E-02 -.868E+00   0.615E-04 -.271E-03 -.145E-02
   -.532E+01 0.401E+01 0.440E+02   0.527E+01 -.397E+01 -.445E+02   0.418E-01 -.425E-01 0.456E+00   -.196E-03 0.464E-03 0.436E-03
   -.107E+02 0.240E+02 0.305E+02   0.107E+02 -.239E+02 -.315E+02   -.457E-01 -.107E+00 0.974E+00   0.129E-03 -.195E-03 0.178E-02
   -.467E+01 -.162E+01 0.704E+02   0.453E+01 0.165E+01 -.698E+02   0.130E+00 -.213E-01 -.564E+00   -.431E-03 0.396E-03 -.152E-02
   0.103E+02 0.412E+02 0.176E+01   -.114E+02 -.405E+02 -.160E+01   0.102E+01 -.747E+00 -.175E+00   -.253E-03 -.269E-03 0.240E-03
   0.106E+02 0.367E+02 0.637E+01   -.117E+02 -.361E+02 -.635E+01   0.110E+01 -.644E+00 -.152E-01   0.187E-03 0.126E-03 -.385E-03
   0.855E+01 0.453E+02 0.148E+01   -.955E+01 -.445E+02 -.104E+01   0.997E+00 -.798E+00 -.422E+00   -.309E-03 -.398E-03 -.449E-03
   -.679E+01 -.431E+02 -.257E+00   0.777E+01 0.422E+02 0.856E-01   -.978E+00 0.847E+00 0.163E+00   -.389E-03 -.630E-03 -.184E-03
   -.193E+02 -.308E+02 -.569E+01   0.211E+02 0.298E+02 0.557E+01   -.183E+01 0.105E+01 0.109E+00   0.478E-03 -.198E-03 0.502E-03
   -.987E+01 -.409E+02 0.292E+01   0.109E+02 0.401E+02 -.251E+01   -.102E+01 0.794E+00 -.407E+00   -.663E-04 -.205E-03 -.211E-03
   -.411E+02 -.130E+02 0.164E+01   0.410E+02 0.117E+02 -.150E+01   0.163E+00 0.129E+01 -.148E+00   -.222E-03 -.155E-03 0.400E-03
   -.423E+02 -.153E+02 0.237E+01   0.420E+02 0.140E+02 -.283E+01   0.217E+00 0.130E+01 0.462E+00   -.674E-04 -.957E-03 -.567E-04
   -.443E+02 -.136E+02 0.422E+00   0.440E+02 0.125E+02 0.246E+00   0.310E+00 0.111E+01 -.654E+00   -.383E-03 -.662E-04 0.110E-03
   0.403E+02 0.139E+02 0.832E+00   -.401E+02 -.127E+02 -.805E+00   -.252E+00 -.125E+01 -.329E-01   -.543E-03 -.103E-03 0.195E-04
   0.479E+02 -.131E+01 -.143E+01   -.479E+02 0.344E+01 0.152E+01   -.234E-01 -.214E+01 -.106E+00   -.324E-03 -.483E-03 0.478E-04
   0.410E+02 0.125E+02 0.245E+01   -.408E+02 -.112E+02 -.212E+01   -.173E+00 -.133E+01 -.327E+00   -.279E-03 0.309E-04 -.474E-03
   0.314E+02 -.282E+02 -.464E-01   -.303E+02 0.287E+02 0.214E+00   -.114E+01 -.519E+00 -.180E+00   -.723E-04 -.181E-03 0.206E-03
   0.322E+02 -.277E+02 -.721E+01   -.314E+02 0.279E+02 0.685E+01   -.745E+00 -.253E+00 0.365E+00   -.383E-03 -.163E-02 -.331E-03
   0.314E+02 -.353E+02 0.403E+01   -.302E+02 0.357E+02 -.336E+01   -.114E+01 -.436E+00 -.651E+00   -.608E-04 -.398E-03 -.764E-03
   -.300E+02 0.279E+02 0.101E+01   0.288E+02 -.285E+02 -.116E+01   0.126E+01 0.584E+00 0.133E+00   -.274E-03 -.320E-03 -.546E-03
   -.180E+02 0.997E+01 0.881E+01   0.177E+02 -.107E+02 -.705E+01   0.322E+00 0.720E+00 -.177E+01   0.563E-03 0.122E-02 0.369E-03
   -.319E+02 0.286E+02 0.279E+01   0.307E+02 -.291E+02 -.235E+01   0.120E+01 0.455E+00 -.443E+00   -.324E-04 -.285E-03 -.329E-03
   0.119E+01 0.214E+01 -.743E+02   -.134E+01 -.242E+01 0.822E+02   0.149E+00 0.279E+00 -.784E+01   0.186E-04 0.182E-04 0.585E-04
   -.127E+01 -.783E+01 -.756E+02   0.196E+01 0.101E+02 0.832E+02   -.710E+00 -.234E+01 -.765E+01   0.161E-03 0.388E-03 0.435E-03
   -.297E-01 0.467E+00 -.751E+02   0.292E-01 -.537E+00 0.830E+02   -.165E-02 0.657E-01 -.785E+01   0.131E-04 -.152E-05 -.335E-04
   0.353E+00 0.871E+00 -.752E+02   -.401E+00 -.966E+00 0.831E+02   0.462E-01 0.925E-01 -.786E+01   0.111E-04 -.462E-06 0.875E-04
   -.851E+01 -.173E+02 0.361E+02   0.103E+02 0.221E+02 -.398E+02   -.176E+01 -.473E+01 0.380E+01   0.135E-03 0.269E-03 0.355E-04
   0.323E+00 0.131E+01 -.734E+02   -.349E+00 -.146E+01 0.812E+02   0.248E-01 0.145E+00 -.783E+01   0.261E-04 0.113E-04 -.194E-03
   0.898E+01 0.192E+02 -.711E+02   -.102E+02 -.218E+02 0.783E+02   0.128E+01 0.281E+01 -.725E+01   0.182E-03 0.325E-03 -.181E-03
 -----------------------------------------------------------------------------------------------
   -.413E+01 -.140E+02 -.133E+03   0.551E-13 0.156E-12 0.668E-12   0.414E+01 0.140E+02 0.133E+03   -.515E-02 -.108E-01 -.126E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84291      0.70513      0.43027        -0.002396     -0.001564      0.002600
      2.71932      0.62490      7.39118         0.007573      0.010257     -0.016887
      2.84659      0.68343     14.24971        -0.007617     -0.002706     -0.003184
      1.89901      7.53762      6.37938         0.001343     -0.006886      0.002641
      2.07187      7.56723     13.26530         0.015689      0.002747     -0.000406
      1.89888      7.55659     20.20890         0.003815     -0.002968      0.000776
      7.56987      2.12652      0.44451        -0.001015     -0.001962      0.002116
      7.67890      2.09101      7.40514        -0.010426     -0.008205     -0.017740
      7.48566      2.13033     14.27809         0.001225      0.001354      0.001840
     -2.67674      6.12778      6.35895        -0.011380     -0.000207      0.005843
     -2.87209      6.22325     13.23312        -0.015072      0.000149     -0.001825
     -2.71875      6.14278     20.19479        -0.004860     -0.001656     -0.001481
      3.95115      5.46147      0.42132        -0.002302     -0.006543      0.000288
      3.94116      5.36942      7.32490        -0.003770     -0.006639     -0.005098
      3.92654      5.35337     14.20529        -0.004031     -0.014599     -0.014637
      0.83706      2.93283      6.42212        -0.006624     -0.001865      0.001064
      0.77833      2.76523     13.35810         0.002824      0.048943      0.037927
      0.83757      2.89894     20.22756        -0.001386      0.003357      0.002356
      1.93010      7.61680      3.88427        -0.006464     -0.005044      0.001296
      1.94823      7.55320     10.77724        -0.001743     -0.000468      0.002954
      1.92246      7.58934     17.70728        -0.004462     -0.002614     -0.000980
      2.93111      0.73682      2.93233        -0.003818     -0.001214      0.008137
      3.01582      0.72464      9.88018        -0.003061     -0.007699     -0.006096
      2.90410      0.68553     16.75157         0.008066     -0.008871     -0.010403
     -2.71292      6.15883      3.85890        -0.002932     -0.005122      0.006712
     -2.74289      6.17161     10.74705        -0.008111     -0.003498     -0.000710
     -2.73655      6.15062     17.69192        -0.000125      0.002217     -0.005006
      7.46610      2.16757      2.94350        -0.003586     -0.008371      0.010839
      7.34707      2.18838      9.87960         0.007466     -0.015630      0.000009
      7.45643      2.15838     16.77662        -0.003940      0.000373     -0.002230
      0.83078      2.73834      3.92221        -0.001809     -0.003249     -0.002000
      0.75440      2.43684     10.91394         0.006535     -0.001288      0.016038
      0.81866      2.80558     17.72935        -0.002384     -0.006987     -0.001292
      3.96768      5.43587      2.92311         0.003193      0.004719      0.006093
      3.96719      5.41174      9.83628        -0.000964     -0.020094     -0.003299
      3.95082      5.45704     16.71607        -0.006113      0.010750     -0.019392
     -0.83277      4.03973      1.69852        -0.004116     -0.002810      0.002793
     -0.83437      4.02547      8.69609         0.003484     -0.011269     -0.002888
     -0.86359      4.02622     15.51156        -0.001360      0.004611      0.006666
      5.63592      4.26539      5.10101        -0.003477     -0.004389     -0.000626
      5.66495      4.20384     12.00006         0.006646     -0.012861     -0.003594
      5.62183      4.25600     18.93983        -0.002997      0.000150     -0.003433
      1.72003      5.54125      1.68231         0.002791     -0.004667     -0.000257
      1.71980      5.56067      8.59851        -0.000792     -0.011521     -0.001509
      1.70725      5.50886     15.47985        -0.009720     -0.003095     -0.004752
      3.06656      2.74605      5.14927        -0.003423      0.000842     -0.002196
      3.02995      2.63919     12.07498         0.022175     -0.003259      0.007238
      3.06795      2.75271     18.95107        -0.000943     -0.003531      0.001502
     -0.84886      7.00978      1.65818        -0.002347     -0.002051     -0.001021
     -0.82048      7.00080      8.56907         0.000033      0.003531     -0.008010
     -0.86165      6.97116     15.46228        -0.000801     -0.009906     -0.007053
      5.67176      1.30563      5.17312        -0.002320     -0.011011     -0.000593
      5.66445      1.24656     12.06765        -0.001078     -0.007374      0.001147
      5.64489      1.28509     18.96918        -0.000416     -0.004039      0.003721
      5.03933      1.04824      1.62030        -0.001518     -0.002385     -0.000919
      5.00156      1.06342      8.42099         0.007455     -0.002382      0.006254
      5.02868      1.01263     15.45328        -0.005218     -0.007743     -0.005930
     -0.24385      7.27303      5.11894        -0.006893     -0.007113      0.001850
     -0.13555      7.18096     12.11932         0.002266     -0.007625      0.007553
     -0.24365      7.24612     18.93736        -0.002127     -0.003587      0.004841
      6.16013      3.85061      1.62848        -0.002323     -0.002380      0.001655
      6.16380      3.84314      8.46046         0.002262     -0.006648      0.008060
      6.12914      3.85630     15.48145        -0.005513     -0.000617      0.003759
     -1.35336      4.42893      5.09129        -0.005804      0.000409      0.004593
     -1.37437      4.54495     12.07665        -0.003738      0.005265     -0.003438
     -1.36946      4.44306     18.93469        -0.004228      0.000051      0.000028
      3.16350      3.41959      1.66647        -0.000517     -0.004685      0.004203
      3.09165      3.39217      8.63258        -0.002722     -0.022481     -0.007208
      3.14680      3.38412     15.53236         0.002117     -0.007885      0.011857
      1.62133      4.86510      5.04826        -0.002890      0.001832     -0.005866
      1.54052      4.68571     11.90866         0.017544      0.023255     -0.026309
      1.62919      4.87699     18.90668         0.000388     -0.003142     -0.005096
      0.01245      0.01279      1.90550        -0.001599     -0.001426     -0.009051
      4.72383      8.18901      8.80584         0.005864      0.011831     -0.008516
      4.76834      8.27661     15.74390         0.000984      0.000972      0.005207
      0.00569     -0.00879      5.37690        -0.003962     -0.002564      0.009861
      9.61761      0.16996     12.04762         0.014719      0.054084      0.088235
      0.00571      0.01062     19.16734        -0.000696     -0.000850     -0.005658
      1.20437      2.08319      1.67407        -0.001090     -0.001876     -0.001098
      1.12876      2.00169      8.54872         0.004352      0.011378     -0.010615
      1.20371      2.04976     15.57793         0.002415      0.001245      0.003587
      3.57638      6.20248      5.09123        -0.002117     -0.004862     -0.002362
      3.51882      6.03639     12.02552         0.009819      0.007051     -0.015054
      3.58565      6.20664     18.95247         0.000403     -0.002687     -0.001763
      7.17094      0.01405      1.66075        -0.001923     -0.002903     -0.000288
      7.11470      0.00485      8.51565         0.006093     -0.010471      0.000555
      7.16844      0.00295     15.53326        -0.000292     -0.001935      0.003120
      2.38844      0.01068      5.09155        -0.002381     -0.003623     -0.001154
      2.64859     -0.01655     12.03808         0.001346     -0.004926     -0.004148
      2.40054      0.00304     18.96401        -0.000700     -0.001835      0.002508
     -3.57249      6.21220      1.64995        -0.001476     -0.002240     -0.000132
     -3.54604      6.18535      8.48320        -0.025015     -0.004613      0.005241
      5.96037      6.21534     15.50911        -0.000618     -0.002920      0.001790
     -1.19166      2.06281      5.10943        -0.003228     -0.001288     -0.002105
      7.97681      2.29365     12.06516        -0.015337     -0.000898     -0.002000
     -1.19247      2.08262     18.97568        -0.001132     -0.001189      0.003368
      0.02917      5.49295      6.82565        -0.003899     -0.004422     -0.000746
      0.02846      5.43933     13.82173         0.007374     -0.019313     -0.003707
      0.01870      5.51252     20.69229        -0.000096     -0.005673      0.001250
      4.73757      2.85005      6.79123         0.002648     -0.009914     -0.000987
      4.73296      2.76991     13.80244        -0.001506      0.001462      0.002265
      4.77153      2.78472     20.66856        -0.001834      0.000826      0.001622
      4.80001      2.74974      3.38492        -0.001300     -0.005363     -0.000143
      4.75650      2.70900     10.25115        -0.001543     -0.004323     -0.001849
      4.79277      2.73636     17.26367         0.000361     -0.009582      0.003871
     -0.00677      5.56184      3.36560        -0.004236     -0.000769     -0.002196
     -0.00801      5.59177     10.26830        -0.001618      0.000396     -0.006568
     -0.01186      5.52910     17.23522        -0.001071      0.001580      0.002368
      3.68616      0.26782      1.65972         0.001686     -0.005491     -0.010251
      3.67329      0.25186      8.55164         0.009081     -0.014461      0.008043
      3.67663      0.23077     15.48812        -0.002140      0.005194      0.012863
      1.11453      8.04304      5.13477        -0.000608      0.003051     -0.008667
      1.19865      7.99649     12.06047         0.007882      0.002326     -0.010125
      1.10958      8.02638     18.96070        -0.000174     -0.000455      0.003040
      7.51160      3.06791      1.67924        -0.001574      0.007084     -0.009980
      7.50619      3.06093      8.59741        -0.006251      0.007878      0.002831
      7.47408      3.06638     15.52416        -0.006065     -0.009831      0.013888
     -2.69808      5.22246      5.09692        -0.004700     -0.003016     -0.005793
     -2.76111      5.27803     12.01361         0.002776     -0.011055     -0.013466
     -2.72124      5.22677     18.94417        -0.000829     -0.006205      0.005861
      3.16533      4.98211      1.67478        -0.012483     -0.000690     -0.012039
      3.14436      4.95369      8.59261        -0.006710      0.000212      0.002185
      3.15094      4.94543     15.49630         0.013662      0.004027      0.010956
      1.61934      3.30466      5.13016         0.003760     -0.004311     -0.016606
      1.56103      3.13318     12.07269         0.006275      0.024399     -0.018431
      1.62416      3.31585     18.95887         0.001262      0.001399      0.003776
     -4.78896      8.22797      6.35479        -0.002800      0.001352     -0.013770
      0.16089      0.48017     12.97706        -0.020173     -0.053794     -0.047950
      0.00583      0.00203     20.14623        -0.002160     -0.004083      0.006340
      0.00672      0.00086      2.88355        -0.002015     -0.002172      0.009395
      0.35594      0.96968     11.46879         0.047807      0.121921      0.039021
      4.76530      8.25895     16.72387        -0.001075     -0.003708     -0.010059
      4.56488      7.83918      9.70383         0.070643      0.153660      0.020343
 -----------------------------------------------------------------------------------
    total drift:                                0.004508     -0.003694     -0.011569


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.67029698 eV

  energy  without entropy=     -941.67029698  energy(sigma->0) =     -941.67029698
 
 d Force = 0.8131317E-02[ 0.782E-02, 0.844E-02]  d Energy = 0.8161609E-02-0.303E-04
 d Force =-0.1256487E+01[-0.125E+01,-0.127E+01]  d Ewald  =-0.1256453E+01-0.344E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.56886     -3.69676     -0.24328
     -3.69676    -50.35599     -1.08543
     -0.24328     -1.08543    -48.76951
  FORCES: max atom, RMS     0.170340    0.025425
  FORCE total and by dimension    0.293216    0.153660
  Stress total and by dimension   85.457193   50.355991
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.415E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2061
 eigenvalue spectrum of G is  2.3926  2.0195


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61476.38 KBytes
  max/ min on nodes  :       5760.26       4787.08

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.94: real time   11.99


----------------------------------------- Iteration   79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.2689159E-02  (-0.2692576E-01)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8746397 magnetization 

 Broyden mixing:
  rms(total) = 0.13628E-01    rms(broyden)= 0.13572E-01
  rms(prec ) = 0.13885E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.06087803
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02946166
  PAW double counting   =    101785.55278097  -101781.79882371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.38829220
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67298570 eV

  energy without entropy =     -941.67298570  energy(sigma->0) =     -941.67298570


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6375210E-03  (-0.7454944E-03)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8745521 magnetization 

 Broyden mixing:
  rms(total) = 0.59373E-02    rms(broyden)= 0.59238E-02
  rms(prec ) = 0.61801E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0218
  1.0218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.11673406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03381446
  PAW double counting   =    101782.92036835  -101779.16687260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.33696497
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67362322 eV

  energy without entropy =     -941.67362322  energy(sigma->0) =     -941.67362322


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  5097
 total energy-change (2. order) : 0.5098031E-04  (-0.2280248E-04)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8744371 magnetization 

 Broyden mixing:
  rms(total) = 0.35222E-02    rms(broyden)= 0.35201E-02
  rms(prec ) = 0.36726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5838
  1.0263  2.1414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.12711890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03472003
  PAW double counting   =    101782.58885668  -101778.83523554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32756013
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67357224 eV

  energy without entropy =     -941.67357224  energy(sigma->0) =     -941.67357224


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) : 0.7874391E-05  (-0.1138570E-04)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8743880 magnetization 

 Broyden mixing:
  rms(total) = 0.93572E-03    rms(broyden)= 0.93456E-03
  rms(prec ) = 0.99122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4178
  2.2797  0.9869  0.9869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.13288323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03502232
  PAW double counting   =    101782.08974533  -101778.33547908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.32273532
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67356437 eV

  energy without entropy =     -941.67356437  energy(sigma->0) =     -941.67356437


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.00: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4967
 total energy-change (2. order) : 0.1952387E-05  (-0.1095621E-05)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8743510 magnetization 

 Broyden mixing:
  rms(total) = 0.41631E-03    rms(broyden)= 0.41611E-03
  rms(prec ) = 0.44153E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4147
  2.3927  0.9127  1.1767  1.1767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.13792797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03529916
  PAW double counting   =    101781.94960796  -101778.19530685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.31800032
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67356242 eV

  energy without entropy =     -941.67356242  energy(sigma->0) =     -941.67356242


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   79(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  2998
 total energy-change (2. order) :-0.1912122E-07  (-0.2913894E-06)
 number of electron     863.9999999 magnetization 
 augmentation part      122.8743510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49539.07563487
  -Hartree energ DENC   =    -17319.13925672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03531464
  PAW double counting   =    101781.83594307  -101778.08152760
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.31680144
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.67356244 eV

  energy without entropy =     -941.67356244  energy(sigma->0) =     -941.67356244


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2405       2 -71.5443       3 -71.5857       4 -71.3420       5 -71.8508
       6 -71.2569       7 -71.2291       8 -71.5129       9 -71.6575      10 -71.3423
      11 -71.7647      12 -71.2555      13 -71.2388      14 -71.5126      15 -71.6356
      16 -71.3303      17 -71.8331      18 -71.2627      19 -71.2886      20 -71.8368
      21 -71.3408      22 -71.2118      23 -71.5968      24 -71.4685      25 -71.3172
      26 -71.7823      27 -71.3280      28 -71.2064      29 -71.6628      30 -71.4932
      31 -71.2874      32 -72.1680      33 -71.3602      34 -71.2090      35 -71.6041
      36 -71.4760      37 -71.4475      38 -71.7976      39 -71.7763      40 -71.5604
      41 -72.0960      42 -71.5355      43 -71.4452      44 -71.7372      45 -71.7939
      46 -71.5696      47 -72.0525      48 -71.5428      49 -71.4570      50 -71.7885
      51 -71.7505      52 -71.5319      53 -72.1541      54 -71.5349      55 -71.4343
      56 -71.7692      57 -71.7293      58 -71.5087      59 -72.1896      60 -71.5041
      61 -71.4240      62 -71.7635      63 -71.7411      64 -71.5197      65 -72.1151
      66 -71.5037      67 -71.4301      68 -71.7243      69 -71.7563      70 -71.5275
      71 -72.1605      72 -71.5124      73 -70.9042      74 -71.2676      75 -71.1897
      76 -70.9919      77 -74.0464      78 -70.9753      79 -44.3081      80 -44.7749
      81 -44.5220      82 -44.4164      83 -45.2899      84 -44.4079      85 -44.3075
      86 -44.5823      87 -44.5908      88 -44.4094      89 -44.9817      90 -44.3716
      91 -44.3063      92 -44.6223      93 -44.6142      94 -44.4045      95 -45.1180
      96 -44.3725      97 -44.8552      98 -45.0697      99 -44.6454     100 -44.6807
     101 -45.0513     102 -44.5770     103 -44.6746     104 -45.1290     105 -44.7890
     106 -44.5696     107 -44.9857     108 -44.7354     109 -86.2696     110 -86.6035
     111 -86.5669     112 -86.3545     113 -86.9300     114 -86.3445     115 -86.2640
     116 -86.6159     117 -86.5935     118 -86.3664     119 -86.8666     120 -86.3421
     121 -86.2663     122 -86.5838     123 -86.5969     124 -86.3658     125 -86.9979
     126 -86.3534     127 -35.7086     128 -37.8552     129 -35.6845     130 -35.6317
     131 -36.8795     132 -35.8718     133 -36.1265
 
 
 
 E-fermi :   2.2716     XC(G=0): -10.0025     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4055      2.00000
      2     -36.2662      2.00000
      3     -36.2365      2.00000
      4     -36.1910      2.00000
      5     -36.1675      2.00000
      6     -36.1258      2.00000
      7     -36.1112      2.00000
      8     -35.9619      2.00000
      9     -35.9034      2.00000
     10     -35.8897      2.00000
     11     -35.8535      2.00000
     12     -35.8106      2.00000
     13     -35.7825      2.00000
     14     -35.7574      2.00000
     15     -35.7503      2.00000
     16     -35.7378      2.00000
     17     -35.7175      2.00000
     18     -35.7124      2.00000
     19     -35.6956      2.00000
     20     -35.6891      2.00000
     21     -35.6557      2.00000
     22     -35.5410      2.00000
     23     -35.5327      2.00000
     24     -35.5312      2.00000
     25     -35.5274      2.00000
     26     -35.4989      2.00000
     27     -35.4968      2.00000
     28     -35.4337      2.00000
     29     -35.4311      2.00000
     30     -35.4306      2.00000
     31     -18.8918      2.00000
     32     -18.6543      2.00000
     33     -18.5841      2.00000
     34     -18.4726      2.00000
     35     -18.3563      2.00000
     36     -18.3196      2.00000
     37     -18.3140      2.00000
     38     -18.2807      2.00000
     39     -18.2372      2.00000
     40     -18.2228      2.00000
     41     -18.0961      2.00000
     42     -18.0782      2.00000
     43     -18.0454      2.00000
     44     -18.0356      2.00000
     45     -18.0192      2.00000
     46     -18.0142      2.00000
     47     -17.9660      2.00000
     48     -17.8866      2.00000
     49     -17.8823      2.00000
     50     -17.6989      2.00000
     51     -17.6115      2.00000
     52     -17.5630      2.00000
     53     -17.5279      2.00000
     54     -17.5064      2.00000
     55     -17.4481      2.00000
     56     -17.4426      2.00000
     57     -17.4082      2.00000
     58     -17.3700      2.00000
     59     -17.3597      2.00000
     60     -17.3540      2.00000
     61     -17.3148      2.00000
     62     -17.2946      2.00000
     63     -17.2821      2.00000
     64     -17.2684      2.00000
     65     -17.2384      2.00000
     66     -17.2104      2.00000
     67     -17.2022      2.00000
     68     -17.1887      2.00000
     69     -17.1873      2.00000
     70     -17.1740      2.00000
     71     -17.1588      2.00000
     72     -17.1391      2.00000
     73     -17.1093      2.00000
     74     -17.0981      2.00000
     75     -17.0767      2.00000
     76     -17.0629      2.00000
     77     -17.0557      2.00000
     78     -17.0509      2.00000
     79     -17.0493      2.00000
     80     -17.0402      2.00000
     81     -17.0158      2.00000
     82     -17.0047      2.00000
     83     -17.0009      2.00000
     84     -16.9932      2.00000
     85     -16.9758      2.00000
     86     -16.9669      2.00000
     87     -16.9559      2.00000
     88     -16.9489      2.00000
     89     -16.9426      2.00000
     90     -16.9367      2.00000
     91     -16.9108      2.00000
     92     -16.9025      2.00000
     93     -16.8962      2.00000
     94     -16.8860      2.00000
     95     -16.8826      2.00000
     96     -16.8746      2.00000
     97     -16.8624      2.00000
     98     -16.8514      2.00000
     99     -16.8343      2.00000
    100     -16.8300      2.00000
    101     -16.8255      2.00000
    102     -16.8195      2.00000
    103     -16.8189      2.00000
    104     -16.7910      2.00000
    105     -16.7751      2.00000
    106     -16.7715      2.00000
    107     -16.7642      2.00000
    108     -16.7603      2.00000
    109     -16.7562      2.00000
    110     -16.7341      2.00000
    111     -16.7287      2.00000
    112     -16.7087      2.00000
    113     -16.6949      2.00000
    114     -16.6902      2.00000
    115     -16.6883      2.00000
    116     -16.6775      2.00000
    117     -16.6727      2.00000
    118     -16.6690      2.00000
    119     -16.6636      2.00000
    120     -16.6556      2.00000
    121     -16.6391      2.00000
    122     -16.6312      2.00000
    123     -16.6021      2.00000
    124     -16.5975      2.00000
    125     -16.5742      2.00000
    126     -16.5679      2.00000
    127     -16.5585      2.00000
    128     -16.5560      2.00000
    129     -16.5490      2.00000
    130     -16.5411      2.00000
    131     -16.5388      2.00000
    132     -16.4657      2.00000
    133     -16.4611      2.00000
    134     -16.4447      2.00000
    135     -16.4302      2.00000
    136     -16.4268      2.00000
    137     -16.3995      2.00000
    138     -16.3467      2.00000
    139     -16.3413      2.00000
    140     -15.8132      2.00000
    141     -15.7429      2.00000
    142     -15.7189      2.00000
    143     -15.6996      2.00000
    144     -15.5882      2.00000
    145     -15.5344      2.00000
    146     -15.5072      2.00000
    147     -15.4794      2.00000
    148     -15.4194      2.00000
    149     -15.4092      2.00000
    150     -15.3849      2.00000
    151     -15.3753      2.00000
    152     -15.3656      2.00000
    153     -15.3579      2.00000
    154     -15.3531      2.00000
    155     -15.3060      2.00000
    156     -15.2753      2.00000
    157     -15.2704      2.00000
    158     -15.2341      2.00000
    159     -15.2251      2.00000
    160     -15.2047      2.00000
    161     -15.2002      2.00000
    162     -15.1903      2.00000
    163     -15.1795      2.00000
    164     -15.1793      2.00000
    165     -15.1632      2.00000
    166     -15.1542      2.00000
    167     -15.1458      2.00000
    168     -15.1335      2.00000
    169     -15.1261      2.00000
    170     -15.0938      2.00000
    171     -15.0860      2.00000
    172     -15.0698      2.00000
    173     -15.0605      2.00000
    174     -15.0562      2.00000
    175     -15.0249      2.00000
    176     -14.9801      2.00000
    177     -14.9751      2.00000
    178     -14.9674      2.00000
    179     -14.9573      2.00000
    180     -14.9512      2.00000
    181     -14.9451      2.00000
    182     -14.9346      2.00000
    183     -14.9296      2.00000
    184     -14.9293      2.00000
    185     -14.8932      2.00000
    186     -14.8538      2.00000
    187     -14.8520      2.00000
    188     -14.8398      2.00000
    189     -14.8351      2.00000
    190     -14.8316      2.00000
    191     -14.8102      2.00000
    192     -14.7604      2.00000
    193     -14.7557      2.00000
    194     -14.7435      2.00000
    195     -14.7339      2.00000
    196     -14.5645      2.00000
    197     -14.5395      2.00000
    198     -14.4518      2.00000
    199      -6.5081      2.00000
    200      -5.5346      2.00000
    201      -5.2943      2.00000
    202      -5.2240      2.00000
    203      -5.1574      2.00000
    204      -5.1201      2.00000
    205      -4.9792      2.00000
    206      -4.9501      2.00000
    207      -4.9417      2.00000
    208      -4.9241      2.00000
    209      -4.9092      2.00000
    210      -4.8156      2.00000
    211      -4.7366      2.00000
    212      -4.7300      2.00000
    213      -4.6815      2.00000
    214      -4.6712      2.00000
    215      -4.6440      2.00000
    216      -4.5895      2.00000
    217      -4.5872      2.00000
    218      -3.6373      2.00000
    219      -3.3737      2.00000
    220      -3.3272      2.00000
    221      -3.2287      2.00000
    222      -3.1825      2.00000
    223      -3.0904      2.00000
    224      -3.0796      2.00000
    225      -3.0704      2.00000
    226      -3.0480      2.00000
    227      -3.0213      2.00000
    228      -3.0182      2.00000
    229      -2.9734      2.00000
    230      -2.9325      2.00000
    231      -2.9143      2.00000
    232      -2.8978      2.00000
    233      -2.8763      2.00000
    234      -2.8460      2.00000
    235      -2.8407      2.00000
    236      -2.8346      2.00000
    237      -2.8216      2.00000
    238      -2.8143      2.00000
    239      -2.7871      2.00000
    240      -2.7852      2.00000
    241      -2.7587      2.00000
    242      -2.7455      2.00000
    243      -2.7292      2.00000
    244      -2.7128      2.00000
    245      -2.6635      2.00000
    246      -2.6607      2.00000
    247      -2.6414      2.00000
    248      -2.6347      2.00000
    249      -2.6250      2.00000
    250      -2.6141      2.00000
    251      -2.6017      2.00000
    252      -2.5596      2.00000
    253      -2.5509      2.00000
    254      -2.5317      2.00000
    255      -2.5269      2.00000
    256      -2.5213      2.00000
    257      -2.4734      2.00000
    258      -2.4603      2.00000
    259      -2.4450      2.00000
    260      -2.4393      2.00000
    261      -2.3651      2.00000
    262      -2.3555      2.00000
    263      -2.3513      2.00000
    264      -2.3466      2.00000
    265      -2.3329      2.00000
    266      -2.3226      2.00000
    267      -2.2973      2.00000
    268      -2.2942      2.00000
    269      -2.2889      2.00000
    270      -2.2106      2.00000
    271      -2.1959      2.00000
    272      -2.1902      2.00000
    273      -2.1671      2.00000
    274      -2.1653      2.00000
    275      -2.0951      2.00000
    276      -1.9409      2.00000
    277      -1.6374      2.00000
    278      -1.5208      2.00000
    279      -1.3491      2.00000
    280      -1.2771      2.00000
    281      -1.1245      2.00000
    282      -1.0860      2.00000
    283      -1.0395      2.00000
    284      -1.0012      2.00000
    285      -0.9401      2.00000
    286      -0.8983      2.00000
    287      -0.8865      2.00000
    288      -0.8613      2.00000
    289      -0.8396      2.00000
    290      -0.8236      2.00000
    291      -0.7807      2.00000
    292      -0.7525      2.00000
    293      -0.7259      2.00000
    294      -0.7092      2.00000
    295      -0.6971      2.00000
    296      -0.6740      2.00000
    297      -0.6346      2.00000
    298      -0.6217      2.00000
    299      -0.6064      2.00000
    300      -0.5976      2.00000
    301      -0.5829      2.00000
    302      -0.5736      2.00000
    303      -0.5384      2.00000
    304      -0.5228      2.00000
    305      -0.5185      2.00000
    306      -0.5138      2.00000
    307      -0.4554      2.00000
    308      -0.4330      2.00000
    309      -0.4294      2.00000
    310      -0.4170      2.00000
    311      -0.4108      2.00000
    312      -0.4007      2.00000
    313      -0.3972      2.00000
    314      -0.3816      2.00000
    315      -0.3750      2.00000
    316      -0.3561      2.00000
    317      -0.3072      2.00000
    318      -0.2911      2.00000
    319      -0.2798      2.00000
    320      -0.2769      2.00000
    321      -0.2505      2.00000
    322      -0.2460      2.00000
    323      -0.2377      2.00000
    324      -0.2346      2.00000
    325      -0.1807      2.00000
    326      -0.1789      2.00000
    327      -0.1619      2.00000
    328      -0.1306      2.00000
    329      -0.1128      2.00000
    330      -0.1076      2.00000
    331      -0.0986      2.00000
    332      -0.0941      2.00000
    333      -0.0842      2.00000
    334      -0.0782      2.00000
    335      -0.0352      2.00000
    336      -0.0072      2.00000
    337       0.0030      2.00000
    338       0.0093      2.00000
    339       0.0898      2.00000
    340       0.1076      2.00000
    341       0.1105      2.00000
    342       0.1237      2.00000
    343       0.1414      2.00000
    344       0.1562      2.00000
    345       0.1953      2.00000
    346       0.2043      2.00000
    347       0.2178      2.00000
    348       0.2281      2.00000
    349       0.2521      2.00000
    350       0.2601      2.00000
    351       0.2691      2.00000
    352       0.2887      2.00000
    353       0.3039      2.00000
    354       0.3173      2.00000
    355       0.3691      2.00000
    356       0.3745      2.00000
    357       0.3996      2.00000
    358       0.4030      2.00000
    359       0.4156      2.00000
    360       0.4305      2.00000
    361       0.4427      2.00000
    362       0.4475      2.00000
    363       0.5172      2.00000
    364       0.5186      2.00000
    365       0.5695      2.00000
    366       0.6480      2.00000
    367       0.6496      2.00000
    368       0.7364      2.00000
    369       0.7764      2.00000
    370       0.8330      2.00000
    371       0.8634      2.00000
    372       0.8825      2.00000
    373       0.9041      2.00000
    374       0.9326      2.00000
    375       0.9654      2.00000
    376       0.9778      2.00000
    377       0.9995      2.00000
    378       1.0219      2.00000
    379       1.0359      2.00000
    380       1.0755      2.00000
    381       1.1017      2.00000
    382       1.1194      2.00000
    383       1.1347      2.00000
    384       1.1486      2.00000
    385       1.1580      2.00000
    386       1.1633      2.00000
    387       1.2125      2.00000
    388       1.2238      2.00000
    389       1.2348      2.00000
    390       1.2456      2.00000
    391       1.2574      2.00000
    392       1.2705      2.00000
    393       1.2800      2.00000
    394       1.2838      2.00000
    395       1.3288      2.00000
    396       1.3409      2.00000
    397       1.3796      2.00000
    398       1.3950      2.00000
    399       1.4219      2.00000
    400       1.4346      2.00000
    401       1.4426      2.00000
    402       1.4578      2.00000
    403       1.4666      2.00000
    404       1.4725      2.00000
    405       1.4787      2.00000
    406       1.4980      2.00000
    407       1.5039      2.00000
    408       1.5378      2.00000
    409       1.5598      2.00000
    410       1.5627      2.00000
    411       1.5768      2.00000
    412       1.5843      2.00000
    413       1.5995      2.00000
    414       1.6082      2.00000
    415       1.6478      2.00000
    416       1.6497      2.00000
    417       1.6624      2.00000
    418       1.6858      2.00000
    419       1.7128      2.00000
    420       1.7421      2.00000
    421       1.7506      2.00000
    422       1.7819      2.00000
    423       1.8040      2.00000
    424       1.8143      2.00000
    425       1.8314      2.00000
    426       1.8787      2.00000
    427       1.9106      2.00000
    428       1.9140      2.00000
    429       1.9221      2.00000
    430       1.9896      2.00000
    431       1.9918      2.00000
    432       2.0099      2.00000
    433       6.8297      0.00000
    434       7.6166      0.00000
    435       7.7433      0.00000
    436       8.0418      0.00000
    437       8.1360      0.00000
    438       8.1869      0.00000
    439       8.2111      0.00000
    440       8.3932      0.00000
    441       8.4631      0.00000
    442       8.5103      0.00000
    443       8.5357      0.00000
    444       8.5501      0.00000
    445       8.5610      0.00000
    446       8.5647      0.00000
    447       8.6059      0.00000
    448       8.6668      0.00000
    449       8.6803      0.00000
    450       8.6932      0.00000
    451       8.7202      0.00000
    452       8.7463      0.00000
    453       8.7612      0.00000
    454       8.7740      0.00000
    455       8.8403      0.00000
    456       8.8513      0.00000
    457       8.8535      0.00000
    458       8.8742      0.00000
    459       8.9088      0.00000
    460       8.9341      0.00000
    461       8.9398      0.00000
    462       8.9491      0.00000
    463       8.9549      0.00000
    464       8.9744      0.00000
    465       8.9862      0.00000
    466       9.0015      0.00000
    467       9.0376      0.00000
    468       9.0726      0.00000
    469       9.1170      0.00000
    470       9.1293      0.00000
    471       9.1464      0.00000
    472       9.1621      0.00000
    473       9.1784      0.00000
    474       9.2038      0.00000
    475       9.2172      0.00000
    476       9.2232      0.00000
    477       9.2626      0.00000
    478       9.2735      0.00000
    479       9.2862      0.00000
    480       9.2961      0.00000
    481       9.3121      0.00000
    482       9.3154      0.00000
    483       9.3375      0.00000
    484       9.3380      0.00000
    485       9.3672      0.00000
    486       9.3860      0.00000
    487       9.4048      0.00000
    488       9.4329      0.00000
    489       9.4417      0.00000
    490       9.4486      0.00000
    491       9.4633      0.00000
    492       9.4767      0.00000
    493       9.4941      0.00000
    494       9.4980      0.00000
    495       9.5139      0.00000
    496       9.5219      0.00000
    497       9.5364      0.00000
    498       9.5523      0.00000
    499       9.5867      0.00000
    500       9.5959      0.00000
    501       9.6002      0.00000
    502       9.6200      0.00000
    503       9.6281      0.00000
    504       9.6479      0.00000
    505       9.6604      0.00000
    506       9.6688      0.00000
    507       9.6769      0.00000
    508       9.6905      0.00000
    509       9.7090      0.00000
    510       9.7290      0.00000
    511       9.7387      0.00000
    512       9.7497      0.00000
    513       9.7647      0.00000
    514       9.7810      0.00000
    515       9.7956      0.00000
    516       9.8100      0.00000
    517       9.8131      0.00000
    518       9.8385      0.00000
    519       9.8555      0.00000
    520       9.8587      0.00000
    521       9.8722      0.00000
    522       9.8948      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4055      2.00000
      2     -36.2662      2.00000
      3     -36.2365      2.00000
      4     -36.1910      2.00000
      5     -36.1675      2.00000
      6     -36.1258      2.00000
      7     -36.1112      2.00000
      8     -35.9619      2.00000
      9     -35.9034      2.00000
     10     -35.8897      2.00000
     11     -35.8535      2.00000
     12     -35.8106      2.00000
     13     -35.7825      2.00000
     14     -35.7574      2.00000
     15     -35.7503      2.00000
     16     -35.7378      2.00000
     17     -35.7175      2.00000
     18     -35.7124      2.00000
     19     -35.6956      2.00000
     20     -35.6891      2.00000
     21     -35.6557      2.00000
     22     -35.5410      2.00000
     23     -35.5327      2.00000
     24     -35.5313      2.00000
     25     -35.5274      2.00000
     26     -35.4989      2.00000
     27     -35.4968      2.00000
     28     -35.4337      2.00000
     29     -35.4311      2.00000
     30     -35.4306      2.00000
     31     -18.9135      2.00000
     32     -18.6899      2.00000
     33     -18.5426      2.00000
     34     -18.4206      2.00000
     35     -18.3758      2.00000
     36     -18.3355      2.00000
     37     -18.3153      2.00000
     38     -18.2601      2.00000
     39     -18.2390      2.00000
     40     -18.1975      2.00000
     41     -18.1139      2.00000
     42     -18.1022      2.00000
     43     -18.0529      2.00000
     44     -18.0360      2.00000
     45     -18.0107      2.00000
     46     -17.9955      2.00000
     47     -17.9788      2.00000
     48     -17.9087      2.00000
     49     -17.8544      2.00000
     50     -17.6640      2.00000
     51     -17.6485      2.00000
     52     -17.5321      2.00000
     53     -17.5216      2.00000
     54     -17.5099      2.00000
     55     -17.4707      2.00000
     56     -17.4536      2.00000
     57     -17.3910      2.00000
     58     -17.3814      2.00000
     59     -17.3482      2.00000
     60     -17.3371      2.00000
     61     -17.3215      2.00000
     62     -17.3030      2.00000
     63     -17.2861      2.00000
     64     -17.2398      2.00000
     65     -17.2222      2.00000
     66     -17.2152      2.00000
     67     -17.2065      2.00000
     68     -17.1988      2.00000
     69     -17.1836      2.00000
     70     -17.1658      2.00000
     71     -17.1585      2.00000
     72     -17.1520      2.00000
     73     -17.1259      2.00000
     74     -17.1110      2.00000
     75     -17.0831      2.00000
     76     -17.0754      2.00000
     77     -17.0602      2.00000
     78     -17.0439      2.00000
     79     -17.0406      2.00000
     80     -17.0317      2.00000
     81     -17.0193      2.00000
     82     -17.0105      2.00000
     83     -17.0044      2.00000
     84     -16.9904      2.00000
     85     -16.9813      2.00000
     86     -16.9677      2.00000
     87     -16.9664      2.00000
     88     -16.9543      2.00000
     89     -16.9430      2.00000
     90     -16.9316      2.00000
     91     -16.9189      2.00000
     92     -16.9157      2.00000
     93     -16.8978      2.00000
     94     -16.8950      2.00000
     95     -16.8856      2.00000
     96     -16.8626      2.00000
     97     -16.8553      2.00000
     98     -16.8490      2.00000
     99     -16.8431      2.00000
    100     -16.8312      2.00000
    101     -16.8194      2.00000
    102     -16.8107      2.00000
    103     -16.8074      2.00000
    104     -16.7926      2.00000
    105     -16.7803      2.00000
    106     -16.7705      2.00000
    107     -16.7633      2.00000
    108     -16.7575      2.00000
    109     -16.7510      2.00000
    110     -16.7433      2.00000
    111     -16.7316      2.00000
    112     -16.7110      2.00000
    113     -16.7090      2.00000
    114     -16.7030      2.00000
    115     -16.6940      2.00000
    116     -16.6919      2.00000
    117     -16.6748      2.00000
    118     -16.6713      2.00000
    119     -16.6516      2.00000
    120     -16.6343      2.00000
    121     -16.6261      2.00000
    122     -16.6197      2.00000
    123     -16.5999      2.00000
    124     -16.5887      2.00000
    125     -16.5820      2.00000
    126     -16.5742      2.00000
    127     -16.5700      2.00000
    128     -16.5549      2.00000
    129     -16.5483      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4838      2.00000
    133     -16.4675      2.00000
    134     -16.4364      2.00000
    135     -16.4291      2.00000
    136     -16.4053      2.00000
    137     -16.3969      2.00000
    138     -16.3637      2.00000
    139     -16.3387      2.00000
    140     -15.8079      2.00000
    141     -15.7610      2.00000
    142     -15.7266      2.00000
    143     -15.6543      2.00000
    144     -15.5737      2.00000
    145     -15.5224      2.00000
    146     -15.5074      2.00000
    147     -15.4962      2.00000
    148     -15.4532      2.00000
    149     -15.4097      2.00000
    150     -15.3850      2.00000
    151     -15.3773      2.00000
    152     -15.3607      2.00000
    153     -15.3550      2.00000
    154     -15.3395      2.00000
    155     -15.3000      2.00000
    156     -15.2894      2.00000
    157     -15.2782      2.00000
    158     -15.2446      2.00000
    159     -15.2184      2.00000
    160     -15.2086      2.00000
    161     -15.2035      2.00000
    162     -15.2013      2.00000
    163     -15.1897      2.00000
    164     -15.1806      2.00000
    165     -15.1739      2.00000
    166     -15.1677      2.00000
    167     -15.1506      2.00000
    168     -15.1388      2.00000
    169     -15.1120      2.00000
    170     -15.0951      2.00000
    171     -15.0757      2.00000
    172     -15.0689      2.00000
    173     -15.0505      2.00000
    174     -15.0410      2.00000
    175     -15.0325      2.00000
    176     -15.0104      2.00000
    177     -14.9998      2.00000
    178     -14.9859      2.00000
    179     -14.9778      2.00000
    180     -14.9560      2.00000
    181     -14.9323      2.00000
    182     -14.9204      2.00000
    183     -14.9135      2.00000
    184     -14.8955      2.00000
    185     -14.8829      2.00000
    186     -14.8678      2.00000
    187     -14.8555      2.00000
    188     -14.8466      2.00000
    189     -14.8237      2.00000
    190     -14.8154      2.00000
    191     -14.7938      2.00000
    192     -14.7692      2.00000
    193     -14.7544      2.00000
    194     -14.7311      2.00000
    195     -14.7197      2.00000
    196     -14.5514      2.00000
    197     -14.5303      2.00000
    198     -14.4553      2.00000
    199      -6.5127      2.00000
    200      -5.4453      2.00000
    201      -5.3416      2.00000
    202      -5.2437      2.00000
    203      -5.0859      2.00000
    204      -5.0784      2.00000
    205      -4.9958      2.00000
    206      -4.9781      2.00000
    207      -4.9503      2.00000
    208      -4.9302      2.00000
    209      -4.8825      2.00000
    210      -4.8021      2.00000
    211      -4.7899      2.00000
    212      -4.7465      2.00000
    213      -4.7010      2.00000
    214      -4.6779      2.00000
    215      -4.6637      2.00000
    216      -4.6024      2.00000
    217      -4.5348      2.00000
    218      -3.7647      2.00000
    219      -3.4602      2.00000
    220      -3.3873      2.00000
    221      -3.2656      2.00000
    222      -3.2005      2.00000
    223      -3.1479      2.00000
    224      -3.1197      2.00000
    225      -3.1077      2.00000
    226      -3.0911      2.00000
    227      -3.0541      2.00000
    228      -3.0164      2.00000
    229      -2.9906      2.00000
    230      -2.9627      2.00000
    231      -2.9547      2.00000
    232      -2.9408      2.00000
    233      -2.9352      2.00000
    234      -2.9048      2.00000
    235      -2.8586      2.00000
    236      -2.8356      2.00000
    237      -2.7939      2.00000
    238      -2.7743      2.00000
    239      -2.7726      2.00000
    240      -2.7507      2.00000
    241      -2.7321      2.00000
    242      -2.7232      2.00000
    243      -2.7190      2.00000
    244      -2.7010      2.00000
    245      -2.6890      2.00000
    246      -2.6724      2.00000
    247      -2.6561      2.00000
    248      -2.6331      2.00000
    249      -2.6199      2.00000
    250      -2.5937      2.00000
    251      -2.5860      2.00000
    252      -2.5795      2.00000
    253      -2.5675      2.00000
    254      -2.5359      2.00000
    255      -2.5126      2.00000
    256      -2.4899      2.00000
    257      -2.4808      2.00000
    258      -2.4446      2.00000
    259      -2.4220      2.00000
    260      -2.4007      2.00000
    261      -2.3851      2.00000
    262      -2.3724      2.00000
    263      -2.3423      2.00000
    264      -2.3364      2.00000
    265      -2.2882      2.00000
    266      -2.2755      2.00000
    267      -2.2554      2.00000
    268      -2.2186      2.00000
    269      -2.2036      2.00000
    270      -2.1936      2.00000
    271      -2.1762      2.00000
    272      -2.1472      2.00000
    273      -2.1200      2.00000
    274      -2.0829      2.00000
    275      -2.0275      2.00000
    276      -1.9414      2.00000
    277      -1.6302      2.00000
    278      -1.5540      2.00000
    279      -1.2131      2.00000
    280      -1.1263      2.00000
    281      -1.0856      2.00000
    282      -1.0643      2.00000
    283      -0.9979      2.00000
    284      -0.9910      2.00000
    285      -0.9616      2.00000
    286      -0.8627      2.00000
    287      -0.8506      2.00000
    288      -0.8391      2.00000
    289      -0.8023      2.00000
    290      -0.7806      2.00000
    291      -0.7691      2.00000
    292      -0.7383      2.00000
    293      -0.7297      2.00000
    294      -0.7153      2.00000
    295      -0.6920      2.00000
    296      -0.6804      2.00000
    297      -0.6678      2.00000
    298      -0.6423      2.00000
    299      -0.6178      2.00000
    300      -0.6099      2.00000
    301      -0.5905      2.00000
    302      -0.5587      2.00000
    303      -0.5530      2.00000
    304      -0.5450      2.00000
    305      -0.5280      2.00000
    306      -0.4924      2.00000
    307      -0.4661      2.00000
    308      -0.4634      2.00000
    309      -0.4439      2.00000
    310      -0.4255      2.00000
    311      -0.3996      2.00000
    312      -0.3764      2.00000
    313      -0.3668      2.00000
    314      -0.3662      2.00000
    315      -0.3466      2.00000
    316      -0.3338      2.00000
    317      -0.3041      2.00000
    318      -0.3016      2.00000
    319      -0.2904      2.00000
    320      -0.2839      2.00000
    321      -0.2606      2.00000
    322      -0.2361      2.00000
    323      -0.2287      2.00000
    324      -0.2240      2.00000
    325      -0.2185      2.00000
    326      -0.1984      2.00000
    327      -0.1795      2.00000
    328      -0.1630      2.00000
    329      -0.1531      2.00000
    330      -0.1356      2.00000
    331      -0.1183      2.00000
    332      -0.1171      2.00000
    333      -0.0790      2.00000
    334      -0.0709      2.00000
    335      -0.0509      2.00000
    336      -0.0178      2.00000
    337       0.0060      2.00000
    338       0.0126      2.00000
    339       0.0330      2.00000
    340       0.0432      2.00000
    341       0.0645      2.00000
    342       0.0826      2.00000
    343       0.0872      2.00000
    344       0.1182      2.00000
    345       0.1505      2.00000
    346       0.1727      2.00000
    347       0.2041      2.00000
    348       0.2160      2.00000
    349       0.2323      2.00000
    350       0.2358      2.00000
    351       0.2596      2.00000
    352       0.2792      2.00000
    353       0.3055      2.00000
    354       0.3330      2.00000
    355       0.3459      2.00000
    356       0.3786      2.00000
    357       0.4126      2.00000
    358       0.4229      2.00000
    359       0.4627      2.00000
    360       0.4750      2.00000
    361       0.4874      2.00000
    362       0.5313      2.00000
    363       0.5482      2.00000
    364       0.5593      2.00000
    365       0.6526      2.00000
    366       0.6795      2.00000
    367       0.6908      2.00000
    368       0.7045      2.00000
    369       0.7197      2.00000
    370       0.7673      2.00000
    371       0.8337      2.00000
    372       0.8610      2.00000
    373       0.9120      2.00000
    374       0.9332      2.00000
    375       0.9774      2.00000
    376       1.0065      2.00000
    377       1.0430      2.00000
    378       1.0623      2.00000
    379       1.0724      2.00000
    380       1.0918      2.00000
    381       1.1037      2.00000
    382       1.1179      2.00000
    383       1.1582      2.00000
    384       1.1639      2.00000
    385       1.1953      2.00000
    386       1.2052      2.00000
    387       1.2227      2.00000
    388       1.2438      2.00000
    389       1.2540      2.00000
    390       1.2608      2.00000
    391       1.2739      2.00000
    392       1.2873      2.00000
    393       1.2903      2.00000
    394       1.3213      2.00000
    395       1.3365      2.00000
    396       1.3489      2.00000
    397       1.3685      2.00000
    398       1.3826      2.00000
    399       1.4006      2.00000
    400       1.4071      2.00000
    401       1.4169      2.00000
    402       1.4370      2.00000
    403       1.4458      2.00000
    404       1.4695      2.00000
    405       1.4751      2.00000
    406       1.4823      2.00000
    407       1.4938      2.00000
    408       1.5107      2.00000
    409       1.5145      2.00000
    410       1.5452      2.00000
    411       1.5518      2.00000
    412       1.5703      2.00000
    413       1.6006      2.00000
    414       1.6065      2.00000
    415       1.6144      2.00000
    416       1.6269      2.00000
    417       1.6433      2.00000
    418       1.6517      2.00000
    419       1.6949      2.00000
    420       1.6994      2.00000
    421       1.7152      2.00000
    422       1.7438      2.00000
    423       1.7668      2.00000
    424       1.7831      2.00000
    425       1.7976      2.00000
    426       1.8184      2.00000
    427       1.8336      2.00000
    428       1.8770      2.00000
    429       1.9332      2.00000
    430       1.9653      2.00000
    431       1.9914      2.00000
    432       2.0453      2.00000
    433       7.2691      0.00000
    434       7.9352      0.00000
    435       8.0053      0.00000
    436       8.0735      0.00000
    437       8.0797      0.00000
    438       8.1621      0.00000
    439       8.2278      0.00000
    440       8.3579      0.00000
    441       8.3919      0.00000
    442       8.4442      0.00000
    443       8.4653      0.00000
    444       8.5196      0.00000
    445       8.5667      0.00000
    446       8.5971      0.00000
    447       8.6079      0.00000
    448       8.6160      0.00000
    449       8.6520      0.00000
    450       8.6769      0.00000
    451       8.7114      0.00000
    452       8.7371      0.00000
    453       8.7750      0.00000
    454       8.7987      0.00000
    455       8.8196      0.00000
    456       8.8288      0.00000
    457       8.8637      0.00000
    458       8.8813      0.00000
    459       8.9026      0.00000
    460       8.9176      0.00000
    461       8.9433      0.00000
    462       8.9809      0.00000
    463       9.0005      0.00000
    464       9.0097      0.00000
    465       9.0242      0.00000
    466       9.0407      0.00000
    467       9.0733      0.00000
    468       9.0918      0.00000
    469       9.1023      0.00000
    470       9.1225      0.00000
    471       9.1496      0.00000
    472       9.1580      0.00000
    473       9.1834      0.00000
    474       9.2021      0.00000
    475       9.2085      0.00000
    476       9.2200      0.00000
    477       9.2285      0.00000
    478       9.2566      0.00000
    479       9.2606      0.00000
    480       9.2719      0.00000
    481       9.3013      0.00000
    482       9.3120      0.00000
    483       9.3236      0.00000
    484       9.3359      0.00000
    485       9.3640      0.00000
    486       9.3778      0.00000
    487       9.3944      0.00000
    488       9.4043      0.00000
    489       9.4118      0.00000
    490       9.4129      0.00000
    491       9.4332      0.00000
    492       9.4394      0.00000
    493       9.4637      0.00000
    494       9.4688      0.00000
    495       9.5039      0.00000
    496       9.5153      0.00000
    497       9.5266      0.00000
    498       9.5387      0.00000
    499       9.5546      0.00000
    500       9.5688      0.00000
    501       9.5756      0.00000
    502       9.6003      0.00000
    503       9.6050      0.00000
    504       9.6159      0.00000
    505       9.6212      0.00000
    506       9.6395      0.00000
    507       9.6503      0.00000
    508       9.6607      0.00000
    509       9.6728      0.00000
    510       9.6895      0.00000
    511       9.6991      0.00000
    512       9.7067      0.00000
    513       9.7107      0.00000
    514       9.7321      0.00000
    515       9.7691      0.00000
    516       9.7867      0.00000
    517       9.8051      0.00000
    518       9.8151      0.00000
    519       9.8328      0.00000
    520       9.8495      0.00000
    521       9.8517      0.00000
    522       9.8834      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4055      2.00000
      2     -36.2662      2.00000
      3     -36.2365      2.00000
      4     -36.1910      2.00000
      5     -36.1675      2.00000
      6     -36.1258      2.00000
      7     -36.1112      2.00000
      8     -35.9619      2.00000
      9     -35.9034      2.00000
     10     -35.8897      2.00000
     11     -35.8535      2.00000
     12     -35.8106      2.00000
     13     -35.7825      2.00000
     14     -35.7574      2.00000
     15     -35.7503      2.00000
     16     -35.7378      2.00000
     17     -35.7175      2.00000
     18     -35.7124      2.00000
     19     -35.6956      2.00000
     20     -35.6891      2.00000
     21     -35.6557      2.00000
     22     -35.5410      2.00000
     23     -35.5327      2.00000
     24     -35.5313      2.00000
     25     -35.5274      2.00000
     26     -35.4989      2.00000
     27     -35.4968      2.00000
     28     -35.4337      2.00000
     29     -35.4311      2.00000
     30     -35.4306      2.00000
     31     -18.9140      2.00000
     32     -18.6652      2.00000
     33     -18.5831      2.00000
     34     -18.4078      2.00000
     35     -18.3742      2.00000
     36     -18.3334      2.00000
     37     -18.3182      2.00000
     38     -18.2622      2.00000
     39     -18.2319      2.00000
     40     -18.2035      2.00000
     41     -18.1206      2.00000
     42     -18.1019      2.00000
     43     -18.0446      2.00000
     44     -18.0290      2.00000
     45     -18.0145      2.00000
     46     -17.9931      2.00000
     47     -17.9830      2.00000
     48     -17.9183      2.00000
     49     -17.8503      2.00000
     50     -17.6458      2.00000
     51     -17.6259      2.00000
     52     -17.5772      2.00000
     53     -17.5218      2.00000
     54     -17.4807      2.00000
     55     -17.4558      2.00000
     56     -17.4408      2.00000
     57     -17.4229      2.00000
     58     -17.3941      2.00000
     59     -17.3632      2.00000
     60     -17.3416      2.00000
     61     -17.3212      2.00000
     62     -17.3021      2.00000
     63     -17.2676      2.00000
     64     -17.2338      2.00000
     65     -17.2293      2.00000
     66     -17.2263      2.00000
     67     -17.2145      2.00000
     68     -17.1978      2.00000
     69     -17.1893      2.00000
     70     -17.1728      2.00000
     71     -17.1684      2.00000
     72     -17.1344      2.00000
     73     -17.1203      2.00000
     74     -17.1027      2.00000
     75     -17.0833      2.00000
     76     -17.0669      2.00000
     77     -17.0596      2.00000
     78     -17.0440      2.00000
     79     -17.0349      2.00000
     80     -17.0312      2.00000
     81     -17.0152      2.00000
     82     -17.0121      2.00000
     83     -17.0023      2.00000
     84     -16.9910      2.00000
     85     -16.9795      2.00000
     86     -16.9708      2.00000
     87     -16.9660      2.00000
     88     -16.9638      2.00000
     89     -16.9511      2.00000
     90     -16.9377      2.00000
     91     -16.9214      2.00000
     92     -16.9198      2.00000
     93     -16.8897      2.00000
     94     -16.8882      2.00000
     95     -16.8756      2.00000
     96     -16.8675      2.00000
     97     -16.8552      2.00000
     98     -16.8458      2.00000
     99     -16.8431      2.00000
    100     -16.8269      2.00000
    101     -16.8220      2.00000
    102     -16.8135      2.00000
    103     -16.7938      2.00000
    104     -16.7910      2.00000
    105     -16.7878      2.00000
    106     -16.7783      2.00000
    107     -16.7678      2.00000
    108     -16.7579      2.00000
    109     -16.7520      2.00000
    110     -16.7413      2.00000
    111     -16.7371      2.00000
    112     -16.7249      2.00000
    113     -16.7104      2.00000
    114     -16.6983      2.00000
    115     -16.6953      2.00000
    116     -16.6895      2.00000
    117     -16.6793      2.00000
    118     -16.6618      2.00000
    119     -16.6488      2.00000
    120     -16.6361      2.00000
    121     -16.6253      2.00000
    122     -16.6166      2.00000
    123     -16.5969      2.00000
    124     -16.5924      2.00000
    125     -16.5784      2.00000
    126     -16.5697      2.00000
    127     -16.5669      2.00000
    128     -16.5535      2.00000
    129     -16.5473      2.00000
    130     -16.5405      2.00000
    131     -16.5291      2.00000
    132     -16.4903      2.00000
    133     -16.4678      2.00000
    134     -16.4379      2.00000
    135     -16.4308      2.00000
    136     -16.4012      2.00000
    137     -16.3965      2.00000
    138     -16.3661      2.00000
    139     -16.3367      2.00000
    140     -15.8013      2.00000
    141     -15.7341      2.00000
    142     -15.7297      2.00000
    143     -15.6690      2.00000
    144     -15.5824      2.00000
    145     -15.5317      2.00000
    146     -15.5218      2.00000
    147     -15.5004      2.00000
    148     -15.4268      2.00000
    149     -15.4069      2.00000
    150     -15.3931      2.00000
    151     -15.3851      2.00000
    152     -15.3737      2.00000
    153     -15.3465      2.00000
    154     -15.3276      2.00000
    155     -15.3172      2.00000
    156     -15.2875      2.00000
    157     -15.2682      2.00000
    158     -15.2416      2.00000
    159     -15.2219      2.00000
    160     -15.2210      2.00000
    161     -15.1968      2.00000
    162     -15.1950      2.00000
    163     -15.1829      2.00000
    164     -15.1794      2.00000
    165     -15.1739      2.00000
    166     -15.1678      2.00000
    167     -15.1595      2.00000
    168     -15.1375      2.00000
    169     -15.1119      2.00000
    170     -15.0981      2.00000
    171     -15.0792      2.00000
    172     -15.0678      2.00000
    173     -15.0492      2.00000
    174     -15.0417      2.00000
    175     -15.0262      2.00000
    176     -15.0050      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9740      2.00000
    180     -14.9567      2.00000
    181     -14.9344      2.00000
    182     -14.9226      2.00000
    183     -14.9092      2.00000
    184     -14.8951      2.00000
    185     -14.8893      2.00000
    186     -14.8668      2.00000
    187     -14.8548      2.00000
    188     -14.8410      2.00000
    189     -14.8297      2.00000
    190     -14.8170      2.00000
    191     -14.7901      2.00000
    192     -14.7659      2.00000
    193     -14.7587      2.00000
    194     -14.7312      2.00000
    195     -14.7198      2.00000
    196     -14.5518      2.00000
    197     -14.5301      2.00000
    198     -14.4553      2.00000
    199      -6.5115      2.00000
    200      -5.4306      2.00000
    201      -5.3182      2.00000
    202      -5.2954      2.00000
    203      -5.0901      2.00000
    204      -5.0727      2.00000
    205      -4.9919      2.00000
    206      -4.9601      2.00000
    207      -4.9560      2.00000
    208      -4.9320      2.00000
    209      -4.8813      2.00000
    210      -4.8003      2.00000
    211      -4.7901      2.00000
    212      -4.7486      2.00000
    213      -4.7007      2.00000
    214      -4.6744      2.00000
    215      -4.6661      2.00000
    216      -4.6042      2.00000
    217      -4.5355      2.00000
    218      -3.6941      2.00000
    219      -3.5032      2.00000
    220      -3.3953      2.00000
    221      -3.2726      2.00000
    222      -3.2451      2.00000
    223      -3.1767      2.00000
    224      -3.1398      2.00000
    225      -3.0899      2.00000
    226      -3.0742      2.00000
    227      -3.0428      2.00000
    228      -3.0092      2.00000
    229      -2.9824      2.00000
    230      -2.9806      2.00000
    231      -2.9645      2.00000
    232      -2.9569      2.00000
    233      -2.9149      2.00000
    234      -2.8965      2.00000
    235      -2.8659      2.00000
    236      -2.8270      2.00000
    237      -2.8019      2.00000
    238      -2.7921      2.00000
    239      -2.7662      2.00000
    240      -2.7346      2.00000
    241      -2.7256      2.00000
    242      -2.7235      2.00000
    243      -2.7177      2.00000
    244      -2.7017      2.00000
    245      -2.6945      2.00000
    246      -2.6842      2.00000
    247      -2.6524      2.00000
    248      -2.6417      2.00000
    249      -2.6191      2.00000
    250      -2.5915      2.00000
    251      -2.5876      2.00000
    252      -2.5628      2.00000
    253      -2.5556      2.00000
    254      -2.5389      2.00000
    255      -2.5131      2.00000
    256      -2.4957      2.00000
    257      -2.4749      2.00000
    258      -2.4437      2.00000
    259      -2.4262      2.00000
    260      -2.3894      2.00000
    261      -2.3853      2.00000
    262      -2.3741      2.00000
    263      -2.3399      2.00000
    264      -2.3313      2.00000
    265      -2.3022      2.00000
    266      -2.2802      2.00000
    267      -2.2449      2.00000
    268      -2.2166      2.00000
    269      -2.2046      2.00000
    270      -2.1806      2.00000
    271      -2.1756      2.00000
    272      -2.1427      2.00000
    273      -2.1224      2.00000
    274      -2.0854      2.00000
    275      -2.0259      2.00000
    276      -1.9425      2.00000
    277      -1.6300      2.00000
    278      -1.5127      2.00000
    279      -1.2141      2.00000
    280      -1.1567      2.00000
    281      -1.0979      2.00000
    282      -1.0781      2.00000
    283      -0.9971      2.00000
    284      -0.9793      2.00000
    285      -0.9470      2.00000
    286      -0.8846      2.00000
    287      -0.8533      2.00000
    288      -0.8378      2.00000
    289      -0.7984      2.00000
    290      -0.7870      2.00000
    291      -0.7604      2.00000
    292      -0.7384      2.00000
    293      -0.7305      2.00000
    294      -0.7254      2.00000
    295      -0.6878      2.00000
    296      -0.6715      2.00000
    297      -0.6565      2.00000
    298      -0.6471      2.00000
    299      -0.6309      2.00000
    300      -0.6194      2.00000
    301      -0.5941      2.00000
    302      -0.5625      2.00000
    303      -0.5485      2.00000
    304      -0.5416      2.00000
    305      -0.5346      2.00000
    306      -0.4931      2.00000
    307      -0.4775      2.00000
    308      -0.4550      2.00000
    309      -0.4494      2.00000
    310      -0.4224      2.00000
    311      -0.3908      2.00000
    312      -0.3895      2.00000
    313      -0.3803      2.00000
    314      -0.3618      2.00000
    315      -0.3386      2.00000
    316      -0.3222      2.00000
    317      -0.3074      2.00000
    318      -0.2983      2.00000
    319      -0.2854      2.00000
    320      -0.2739      2.00000
    321      -0.2657      2.00000
    322      -0.2448      2.00000
    323      -0.2332      2.00000
    324      -0.2263      2.00000
    325      -0.2090      2.00000
    326      -0.2060      2.00000
    327      -0.1767      2.00000
    328      -0.1566      2.00000
    329      -0.1512      2.00000
    330      -0.1395      2.00000
    331      -0.1157      2.00000
    332      -0.1079      2.00000
    333      -0.0805      2.00000
    334      -0.0683      2.00000
    335      -0.0376      2.00000
    336      -0.0123      2.00000
    337      -0.0043      2.00000
    338       0.0140      2.00000
    339       0.0265      2.00000
    340       0.0473      2.00000
    341       0.0658      2.00000
    342       0.0736      2.00000
    343       0.0755      2.00000
    344       0.1378      2.00000
    345       0.1568      2.00000
    346       0.1621      2.00000
    347       0.2000      2.00000
    348       0.2117      2.00000
    349       0.2290      2.00000
    350       0.2467      2.00000
    351       0.2543      2.00000
    352       0.2782      2.00000
    353       0.3094      2.00000
    354       0.3346      2.00000
    355       0.3399      2.00000
    356       0.3861      2.00000
    357       0.4064      2.00000
    358       0.4305      2.00000
    359       0.4495      2.00000
    360       0.4814      2.00000
    361       0.4899      2.00000
    362       0.5174      2.00000
    363       0.5504      2.00000
    364       0.5604      2.00000
    365       0.6485      2.00000
    366       0.6816      2.00000
    367       0.6958      2.00000
    368       0.7125      2.00000
    369       0.7245      2.00000
    370       0.7711      2.00000
    371       0.8530      2.00000
    372       0.8755      2.00000
    373       0.9149      2.00000
    374       0.9431      2.00000
    375       0.9692      2.00000
    376       1.0020      2.00000
    377       1.0315      2.00000
    378       1.0498      2.00000
    379       1.0661      2.00000
    380       1.0959      2.00000
    381       1.1100      2.00000
    382       1.1297      2.00000
    383       1.1489      2.00000
    384       1.1581      2.00000
    385       1.1774      2.00000
    386       1.2113      2.00000
    387       1.2280      2.00000
    388       1.2452      2.00000
    389       1.2493      2.00000
    390       1.2571      2.00000
    391       1.2696      2.00000
    392       1.2888      2.00000
    393       1.3042      2.00000
    394       1.3323      2.00000
    395       1.3346      2.00000
    396       1.3461      2.00000
    397       1.3743      2.00000
    398       1.3822      2.00000
    399       1.3970      2.00000
    400       1.4110      2.00000
    401       1.4177      2.00000
    402       1.4352      2.00000
    403       1.4424      2.00000
    404       1.4549      2.00000
    405       1.4684      2.00000
    406       1.4831      2.00000
    407       1.4936      2.00000
    408       1.5041      2.00000
    409       1.5191      2.00000
    410       1.5313      2.00000
    411       1.5552      2.00000
    412       1.5798      2.00000
    413       1.5893      2.00000
    414       1.6132      2.00000
    415       1.6180      2.00000
    416       1.6249      2.00000
    417       1.6416      2.00000
    418       1.6670      2.00000
    419       1.6872      2.00000
    420       1.7063      2.00000
    421       1.7217      2.00000
    422       1.7456      2.00000
    423       1.7593      2.00000
    424       1.7867      2.00000
    425       1.8042      2.00000
    426       1.8181      2.00000
    427       1.8329      2.00000
    428       1.8774      2.00000
    429       1.9310      2.00000
    430       1.9666      2.00000
    431       1.9916      2.00000
    432       2.0437      2.00000
    433       7.2792      0.00000
    434       7.8730      0.00000
    435       8.0174      0.00000
    436       8.0821      0.00000
    437       8.1098      0.00000
    438       8.1265      0.00000
    439       8.2797      0.00000
    440       8.3719      0.00000
    441       8.3760      0.00000
    442       8.4428      0.00000
    443       8.4664      0.00000
    444       8.5067      0.00000
    445       8.5273      0.00000
    446       8.5755      0.00000
    447       8.6246      0.00000
    448       8.6443      0.00000
    449       8.6690      0.00000
    450       8.7010      0.00000
    451       8.7462      0.00000
    452       8.7482      0.00000
    453       8.7566      0.00000
    454       8.7908      0.00000
    455       8.8208      0.00000
    456       8.8422      0.00000
    457       8.8818      0.00000
    458       8.8927      0.00000
    459       8.9097      0.00000
    460       8.9264      0.00000
    461       8.9407      0.00000
    462       8.9483      0.00000
    463       8.9781      0.00000
    464       9.0115      0.00000
    465       9.0330      0.00000
    466       9.0371      0.00000
    467       9.0628      0.00000
    468       9.0842      0.00000
    469       9.1010      0.00000
    470       9.1122      0.00000
    471       9.1359      0.00000
    472       9.1477      0.00000
    473       9.1630      0.00000
    474       9.1776      0.00000
    475       9.1947      0.00000
    476       9.2144      0.00000
    477       9.2265      0.00000
    478       9.2404      0.00000
    479       9.2677      0.00000
    480       9.2809      0.00000
    481       9.2983      0.00000
    482       9.3156      0.00000
    483       9.3249      0.00000
    484       9.3392      0.00000
    485       9.3572      0.00000
    486       9.3669      0.00000
    487       9.3751      0.00000
    488       9.3793      0.00000
    489       9.4030      0.00000
    490       9.4230      0.00000
    491       9.4394      0.00000
    492       9.4488      0.00000
    493       9.4568      0.00000
    494       9.4908      0.00000
    495       9.5099      0.00000
    496       9.5161      0.00000
    497       9.5314      0.00000
    498       9.5484      0.00000
    499       9.5542      0.00000
    500       9.5600      0.00000
    501       9.5777      0.00000
    502       9.5944      0.00000
    503       9.6010      0.00000
    504       9.6053      0.00000
    505       9.6253      0.00000
    506       9.6363      0.00000
    507       9.6471      0.00000
    508       9.6519      0.00000
    509       9.6770      0.00000
    510       9.6897      0.00000
    511       9.6980      0.00000
    512       9.7179      0.00000
    513       9.7190      0.00000
    514       9.7454      0.00000
    515       9.7525      0.00000
    516       9.7619      0.00000
    517       9.8105      0.00000
    518       9.8275      0.00000
    519       9.8422      0.00000
    520       9.8535      0.00000
    521       9.8633      0.00000
    522       9.8800      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4055      2.00000
      2     -36.2662      2.00000
      3     -36.2365      2.00000
      4     -36.1910      2.00000
      5     -36.1675      2.00000
      6     -36.1258      2.00000
      7     -36.1112      2.00000
      8     -35.9619      2.00000
      9     -35.9034      2.00000
     10     -35.8897      2.00000
     11     -35.8535      2.00000
     12     -35.8106      2.00000
     13     -35.7825      2.00000
     14     -35.7574      2.00000
     15     -35.7503      2.00000
     16     -35.7378      2.00000
     17     -35.7175      2.00000
     18     -35.7124      2.00000
     19     -35.6956      2.00000
     20     -35.6891      2.00000
     21     -35.6557      2.00000
     22     -35.5410      2.00000
     23     -35.5327      2.00000
     24     -35.5313      2.00000
     25     -35.5274      2.00000
     26     -35.4989      2.00000
     27     -35.4968      2.00000
     28     -35.4337      2.00000
     29     -35.4311      2.00000
     30     -35.4306      2.00000
     31     -18.9015      2.00000
     32     -18.6618      2.00000
     33     -18.5990      2.00000
     34     -18.4133      2.00000
     35     -18.3805      2.00000
     36     -18.3439      2.00000
     37     -18.2904      2.00000
     38     -18.2795      2.00000
     39     -18.2288      2.00000
     40     -18.2103      2.00000
     41     -18.1200      2.00000
     42     -18.0997      2.00000
     43     -18.0379      2.00000
     44     -18.0360      2.00000
     45     -18.0188      2.00000
     46     -18.0008      2.00000
     47     -17.9802      2.00000
     48     -17.9111      2.00000
     49     -17.8510      2.00000
     50     -17.6723      2.00000
     51     -17.5792      2.00000
     52     -17.5469      2.00000
     53     -17.5227      2.00000
     54     -17.5079      2.00000
     55     -17.4723      2.00000
     56     -17.4250      2.00000
     57     -17.4023      2.00000
     58     -17.3832      2.00000
     59     -17.3547      2.00000
     60     -17.3408      2.00000
     61     -17.3319      2.00000
     62     -17.3109      2.00000
     63     -17.2901      2.00000
     64     -17.2425      2.00000
     65     -17.2215      2.00000
     66     -17.2154      2.00000
     67     -17.2111      2.00000
     68     -17.1930      2.00000
     69     -17.1798      2.00000
     70     -17.1793      2.00000
     71     -17.1663      2.00000
     72     -17.1427      2.00000
     73     -17.1312      2.00000
     74     -17.1128      2.00000
     75     -17.0917      2.00000
     76     -17.0787      2.00000
     77     -17.0640      2.00000
     78     -17.0439      2.00000
     79     -17.0361      2.00000
     80     -17.0253      2.00000
     81     -17.0179      2.00000
     82     -17.0109      2.00000
     83     -16.9984      2.00000
     84     -16.9838      2.00000
     85     -16.9749      2.00000
     86     -16.9681      2.00000
     87     -16.9575      2.00000
     88     -16.9533      2.00000
     89     -16.9503      2.00000
     90     -16.9355      2.00000
     91     -16.9226      2.00000
     92     -16.9204      2.00000
     93     -16.9020      2.00000
     94     -16.8959      2.00000
     95     -16.8857      2.00000
     96     -16.8677      2.00000
     97     -16.8616      2.00000
     98     -16.8487      2.00000
     99     -16.8376      2.00000
    100     -16.8282      2.00000
    101     -16.8207      2.00000
    102     -16.8093      2.00000
    103     -16.7937      2.00000
    104     -16.7841      2.00000
    105     -16.7827      2.00000
    106     -16.7763      2.00000
    107     -16.7675      2.00000
    108     -16.7652      2.00000
    109     -16.7445      2.00000
    110     -16.7370      2.00000
    111     -16.7296      2.00000
    112     -16.7228      2.00000
    113     -16.7100      2.00000
    114     -16.7004      2.00000
    115     -16.6988      2.00000
    116     -16.6829      2.00000
    117     -16.6745      2.00000
    118     -16.6725      2.00000
    119     -16.6513      2.00000
    120     -16.6413      2.00000
    121     -16.6227      2.00000
    122     -16.6166      2.00000
    123     -16.5992      2.00000
    124     -16.5913      2.00000
    125     -16.5845      2.00000
    126     -16.5721      2.00000
    127     -16.5658      2.00000
    128     -16.5531      2.00000
    129     -16.5445      2.00000
    130     -16.5425      2.00000
    131     -16.5317      2.00000
    132     -16.4866      2.00000
    133     -16.4677      2.00000
    134     -16.4339      2.00000
    135     -16.4315      2.00000
    136     -16.4000      2.00000
    137     -16.3992      2.00000
    138     -16.3664      2.00000
    139     -16.3364      2.00000
    140     -15.8208      2.00000
    141     -15.7310      2.00000
    142     -15.7152      2.00000
    143     -15.6591      2.00000
    144     -15.5865      2.00000
    145     -15.5320      2.00000
    146     -15.5222      2.00000
    147     -15.4835      2.00000
    148     -15.4481      2.00000
    149     -15.4081      2.00000
    150     -15.4021      2.00000
    151     -15.3806      2.00000
    152     -15.3533      2.00000
    153     -15.3387      2.00000
    154     -15.3301      2.00000
    155     -15.3206      2.00000
    156     -15.2927      2.00000
    157     -15.2753      2.00000
    158     -15.2412      2.00000
    159     -15.2209      2.00000
    160     -15.2102      2.00000
    161     -15.2091      2.00000
    162     -15.1954      2.00000
    163     -15.1919      2.00000
    164     -15.1745      2.00000
    165     -15.1718      2.00000
    166     -15.1685      2.00000
    167     -15.1631      2.00000
    168     -15.1325      2.00000
    169     -15.1083      2.00000
    170     -15.0950      2.00000
    171     -15.0824      2.00000
    172     -15.0705      2.00000
    173     -15.0474      2.00000
    174     -15.0434      2.00000
    175     -15.0274      2.00000
    176     -15.0083      2.00000
    177     -14.9966      2.00000
    178     -14.9843      2.00000
    179     -14.9788      2.00000
    180     -14.9572      2.00000
    181     -14.9352      2.00000
    182     -14.9195      2.00000
    183     -14.9129      2.00000
    184     -14.8910      2.00000
    185     -14.8878      2.00000
    186     -14.8652      2.00000
    187     -14.8574      2.00000
    188     -14.8445      2.00000
    189     -14.8249      2.00000
    190     -14.8197      2.00000
    191     -14.7928      2.00000
    192     -14.7676      2.00000
    193     -14.7570      2.00000
    194     -14.7307      2.00000
    195     -14.7214      2.00000
    196     -14.5512      2.00000
    197     -14.5296      2.00000
    198     -14.4557      2.00000
    199      -6.5085      2.00000
    200      -5.4363      2.00000
    201      -5.3583      2.00000
    202      -5.2422      2.00000
    203      -5.0837      2.00000
    204      -5.0784      2.00000
    205      -4.9879      2.00000
    206      -4.9670      2.00000
    207      -4.9627      2.00000
    208      -4.9335      2.00000
    209      -4.8783      2.00000
    210      -4.7984      2.00000
    211      -4.7907      2.00000
    212      -4.7508      2.00000
    213      -4.7084      2.00000
    214      -4.6754      2.00000
    215      -4.6600      2.00000
    216      -4.6001      2.00000
    217      -4.5361      2.00000
    218      -3.6922      2.00000
    219      -3.4602      2.00000
    220      -3.3936      2.00000
    221      -3.2710      2.00000
    222      -3.2413      2.00000
    223      -3.1501      2.00000
    224      -3.1104      2.00000
    225      -3.0948      2.00000
    226      -3.0785      2.00000
    227      -3.0665      2.00000
    228      -3.0167      2.00000
    229      -2.9984      2.00000
    230      -2.9788      2.00000
    231      -2.9586      2.00000
    232      -2.9417      2.00000
    233      -2.9197      2.00000
    234      -2.8995      2.00000
    235      -2.8633      2.00000
    236      -2.8313      2.00000
    237      -2.8166      2.00000
    238      -2.7918      2.00000
    239      -2.7667      2.00000
    240      -2.7504      2.00000
    241      -2.7426      2.00000
    242      -2.7366      2.00000
    243      -2.7211      2.00000
    244      -2.7039      2.00000
    245      -2.6948      2.00000
    246      -2.6658      2.00000
    247      -2.6621      2.00000
    248      -2.6329      2.00000
    249      -2.6183      2.00000
    250      -2.5939      2.00000
    251      -2.5753      2.00000
    252      -2.5726      2.00000
    253      -2.5557      2.00000
    254      -2.5534      2.00000
    255      -2.5106      2.00000
    256      -2.4952      2.00000
    257      -2.4747      2.00000
    258      -2.4414      2.00000
    259      -2.4112      2.00000
    260      -2.3956      2.00000
    261      -2.3955      2.00000
    262      -2.3778      2.00000
    263      -2.3428      2.00000
    264      -2.3337      2.00000
    265      -2.3036      2.00000
    266      -2.2805      2.00000
    267      -2.2573      2.00000
    268      -2.2239      2.00000
    269      -2.2048      2.00000
    270      -2.1877      2.00000
    271      -2.1804      2.00000
    272      -2.1466      2.00000
    273      -2.1207      2.00000
    274      -2.0798      2.00000
    275      -2.0191      2.00000
    276      -1.9422      2.00000
    277      -1.6318      2.00000
    278      -1.5735      2.00000
    279      -1.2225      2.00000
    280      -1.1327      2.00000
    281      -1.0738      2.00000
    282      -1.0373      2.00000
    283      -0.9981      2.00000
    284      -0.9731      2.00000
    285      -0.9546      2.00000
    286      -0.8865      2.00000
    287      -0.8680      2.00000
    288      -0.8143      2.00000
    289      -0.8098      2.00000
    290      -0.7839      2.00000
    291      -0.7667      2.00000
    292      -0.7582      2.00000
    293      -0.7200      2.00000
    294      -0.7100      2.00000
    295      -0.6984      2.00000
    296      -0.6846      2.00000
    297      -0.6735      2.00000
    298      -0.6467      2.00000
    299      -0.6297      2.00000
    300      -0.6204      2.00000
    301      -0.6104      2.00000
    302      -0.5575      2.00000
    303      -0.5464      2.00000
    304      -0.5388      2.00000
    305      -0.5231      2.00000
    306      -0.4916      2.00000
    307      -0.4667      2.00000
    308      -0.4544      2.00000
    309      -0.4383      2.00000
    310      -0.4264      2.00000
    311      -0.3831      2.00000
    312      -0.3774      2.00000
    313      -0.3732      2.00000
    314      -0.3528      2.00000
    315      -0.3442      2.00000
    316      -0.3171      2.00000
    317      -0.3090      2.00000
    318      -0.2987      2.00000
    319      -0.2888      2.00000
    320      -0.2784      2.00000
    321      -0.2664      2.00000
    322      -0.2419      2.00000
    323      -0.2317      2.00000
    324      -0.2216      2.00000
    325      -0.2109      2.00000
    326      -0.2054      2.00000
    327      -0.1808      2.00000
    328      -0.1675      2.00000
    329      -0.1407      2.00000
    330      -0.1282      2.00000
    331      -0.1234      2.00000
    332      -0.1177      2.00000
    333      -0.0890      2.00000
    334      -0.0670      2.00000
    335      -0.0524      2.00000
    336      -0.0138      2.00000
    337       0.0070      2.00000
    338       0.0127      2.00000
    339       0.0327      2.00000
    340       0.0461      2.00000
    341       0.0722      2.00000
    342       0.0851      2.00000
    343       0.0908      2.00000
    344       0.1249      2.00000
    345       0.1552      2.00000
    346       0.1718      2.00000
    347       0.1981      2.00000
    348       0.2151      2.00000
    349       0.2225      2.00000
    350       0.2458      2.00000
    351       0.2515      2.00000
    352       0.2800      2.00000
    353       0.3054      2.00000
    354       0.3358      2.00000
    355       0.3502      2.00000
    356       0.3833      2.00000
    357       0.4089      2.00000
    358       0.4230      2.00000
    359       0.4522      2.00000
    360       0.4771      2.00000
    361       0.4933      2.00000
    362       0.5253      2.00000
    363       0.5507      2.00000
    364       0.5548      2.00000
    365       0.6500      2.00000
    366       0.6687      2.00000
    367       0.6794      2.00000
    368       0.7068      2.00000
    369       0.7225      2.00000
    370       0.8346      2.00000
    371       0.8557      2.00000
    372       0.8724      2.00000
    373       0.9189      2.00000
    374       0.9390      2.00000
    375       0.9591      2.00000
    376       1.0023      2.00000
    377       1.0221      2.00000
    378       1.0447      2.00000
    379       1.0526      2.00000
    380       1.0827      2.00000
    381       1.0930      2.00000
    382       1.1048      2.00000
    383       1.1525      2.00000
    384       1.1732      2.00000
    385       1.1996      2.00000
    386       1.2145      2.00000
    387       1.2256      2.00000
    388       1.2440      2.00000
    389       1.2504      2.00000
    390       1.2599      2.00000
    391       1.2710      2.00000
    392       1.2835      2.00000
    393       1.2989      2.00000
    394       1.3295      2.00000
    395       1.3404      2.00000
    396       1.3472      2.00000
    397       1.3723      2.00000
    398       1.3931      2.00000
    399       1.3983      2.00000
    400       1.4092      2.00000
    401       1.4184      2.00000
    402       1.4301      2.00000
    403       1.4344      2.00000
    404       1.4644      2.00000
    405       1.4724      2.00000
    406       1.4799      2.00000
    407       1.5089      2.00000
    408       1.5126      2.00000
    409       1.5233      2.00000
    410       1.5371      2.00000
    411       1.5568      2.00000
    412       1.5723      2.00000
    413       1.5973      2.00000
    414       1.6084      2.00000
    415       1.6148      2.00000
    416       1.6233      2.00000
    417       1.6463      2.00000
    418       1.6603      2.00000
    419       1.6917      2.00000
    420       1.7018      2.00000
    421       1.7135      2.00000
    422       1.7356      2.00000
    423       1.7654      2.00000
    424       1.7807      2.00000
    425       1.8035      2.00000
    426       1.8174      2.00000
    427       1.8376      2.00000
    428       1.8737      2.00000
    429       1.9337      2.00000
    430       1.9674      2.00000
    431       1.9912      2.00000
    432       2.0434      2.00000
    433       7.2227      0.00000
    434       7.9335      0.00000
    435       7.9926      0.00000
    436       8.0671      0.00000
    437       8.0943      0.00000
    438       8.1373      0.00000
    439       8.2709      0.00000
    440       8.3337      0.00000
    441       8.3943      0.00000
    442       8.4703      0.00000
    443       8.4911      0.00000
    444       8.5187      0.00000
    445       8.5655      0.00000
    446       8.5978      0.00000
    447       8.6061      0.00000
    448       8.6267      0.00000
    449       8.6627      0.00000
    450       8.6896      0.00000
    451       8.7111      0.00000
    452       8.7343      0.00000
    453       8.7550      0.00000
    454       8.8052      0.00000
    455       8.8215      0.00000
    456       8.8480      0.00000
    457       8.8539      0.00000
    458       8.8819      0.00000
    459       8.8954      0.00000
    460       8.9445      0.00000
    461       8.9652      0.00000
    462       8.9770      0.00000
    463       8.9994      0.00000
    464       9.0146      0.00000
    465       9.0280      0.00000
    466       9.0470      0.00000
    467       9.0532      0.00000
    468       9.0917      0.00000
    469       9.1050      0.00000
    470       9.1313      0.00000
    471       9.1426      0.00000
    472       9.1593      0.00000
    473       9.1880      0.00000
    474       9.1936      0.00000
    475       9.2170      0.00000
    476       9.2234      0.00000
    477       9.2323      0.00000
    478       9.2416      0.00000
    479       9.2463      0.00000
    480       9.2683      0.00000
    481       9.2892      0.00000
    482       9.3006      0.00000
    483       9.3288      0.00000
    484       9.3442      0.00000
    485       9.3611      0.00000
    486       9.3636      0.00000
    487       9.3669      0.00000
    488       9.3958      0.00000
    489       9.3996      0.00000
    490       9.4120      0.00000
    491       9.4202      0.00000
    492       9.4315      0.00000
    493       9.4682      0.00000
    494       9.4733      0.00000
    495       9.5007      0.00000
    496       9.5208      0.00000
    497       9.5402      0.00000
    498       9.5427      0.00000
    499       9.5670      0.00000
    500       9.5750      0.00000
    501       9.5842      0.00000
    502       9.5922      0.00000
    503       9.6021      0.00000
    504       9.6136      0.00000
    505       9.6292      0.00000
    506       9.6470      0.00000
    507       9.6561      0.00000
    508       9.6698      0.00000
    509       9.6876      0.00000
    510       9.6996      0.00000
    511       9.7047      0.00000
    512       9.7146      0.00000
    513       9.7235      0.00000
    514       9.7451      0.00000
    515       9.7566      0.00000
    516       9.7851      0.00000
    517       9.8031      0.00000
    518       9.8089      0.00000
    519       9.8287      0.00000
    520       9.8477      0.00000
    521       9.8660      0.00000
    522       9.8699      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.035  -0.027 -12.146   0.047   0.036
  0.082  -0.105  -0.035  10.334   0.071   0.047 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.036  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.49742-16761.20066-15829.84551    15.72163    -7.03465   -55.17134
  Hartree  5564.47098  5658.94193  6095.72847     8.86279     4.10327   -25.53774
  E(xc)   -4054.02583 -4053.33575 -4049.01606     0.14963    -0.25341    -0.12734
  Local   -1895.63441 -2160.34403 -3459.68975   -19.50427    -5.90665    74.15828
  n-local -2183.65529 -2183.13194 -2200.02163     0.67094     0.99553    -0.64875
  augment  1164.22009  1163.29626  1164.71493    -0.44803     0.40485     0.52649
  Kinetic 15140.64456 15121.51991 15065.57394    -9.12450     6.62389     6.56085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.57384   -50.35079   -48.65213    -3.67181    -1.06717    -0.23954
  in kB     -47.49905   -49.23668   -47.57561    -3.59057    -1.04355    -0.23424
  external pressure =      -48.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.363E+01 0.100E+03   -.113E+03 0.601E+01 -.127E+03   0.178E+02 -.963E+01 0.266E+02   -.115E-03 -.263E-04 -.510E-03
   0.972E+02 0.303E+01 0.994E+02   -.117E+03 0.474E+01 -.126E+03   0.203E+02 -.776E+01 0.264E+02   0.476E-03 0.561E-03 -.458E-03
   0.106E+03 0.809E+01 0.898E+02   -.124E+03 0.204E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   -.610E-03 -.125E-04 0.450E-03
   -.884E+02 0.441E+01 -.968E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   0.126E-03 -.212E-03 -.454E-04
   -.112E+03 0.393E+01 -.106E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.918E+01 -.275E+02   0.993E-03 0.565E-03 0.810E-04
   -.895E+02 -.140E+01 -.100E+03   0.106E+03 -.915E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   0.218E-03 -.795E-04 0.283E-04
   -.502E+02 0.788E+02 0.100E+03   0.511E+02 -.987E+02 -.127E+03   -.875E+00 0.199E+02 0.265E+02   -.995E-04 -.724E-04 -.610E-03
   -.557E+02 0.763E+02 0.100E+03   0.596E+02 -.970E+02 -.127E+03   -.394E+01 0.207E+02 0.270E+02   -.456E-03 -.126E-03 -.424E-03
   -.621E+02 0.897E+02 0.845E+02   0.624E+02 -.110E+03 -.109E+03   -.257E+00 0.202E+02 0.250E+02   0.195E-03 0.426E-04 0.473E-03
   0.401E+02 -.731E+02 -.979E+02   -.388E+02 0.928E+02 0.124E+03   -.128E+01 -.196E+02 -.265E+02   -.615E-03 -.742E-04 -.133E-03
   0.677E+02 -.875E+02 -.105E+03   -.704E+02 0.108E+03 0.132E+03   0.266E+01 -.206E+02 -.275E+02   -.991E-03 0.964E-04 -.667E-04
   0.451E+02 -.748E+02 -.101E+03   -.446E+02 0.945E+02 0.128E+03   -.516E+00 -.197E+02 -.274E+02   -.308E-03 -.683E-04 -.641E-04
   -.418E+02 -.822E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.990E+01 0.269E+02   -.448E-04 -.357E-03 -.600E-03
   -.357E+02 -.828E+02 0.989E+02   0.525E+02 0.920E+02 -.127E+03   -.168E+02 -.913E+01 0.278E+02   0.125E-04 -.309E-03 -.378E-05
   -.435E+02 -.924E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.169E+02 -.871E+01 0.262E+02   0.139E-04 -.858E-03 0.225E-04
   0.401E+02 0.688E+02 -.105E+03   -.571E+02 -.764E+02 0.133E+03   0.170E+02 0.756E+01 -.273E+02   -.341E-03 -.264E-03 0.174E-03
   0.549E+02 0.689E+02 -.102E+03   -.729E+02 -.765E+02 0.131E+03   0.181E+02 0.761E+01 -.283E+02   0.227E-03 0.202E-02 0.143E-02
   0.413E+02 0.765E+02 -.101E+03   -.586E+02 -.853E+02 0.129E+03   0.173E+02 0.878E+01 -.278E+02   -.119E-03 0.116E-03 0.113E-03
   -.913E+02 -.492E+01 0.101E+03   0.109E+03 -.432E+01 -.128E+03   -.172E+02 0.923E+01 0.273E+02   -.253E-03 -.140E-03 -.119E-02
   -.998E+02 -.427E+00 0.984E+02   0.116E+03 -.914E+01 -.127E+03   -.164E+02 0.957E+01 0.287E+02   0.136E-03 0.304E-03 -.238E-04
   -.916E+02 -.610E+00 0.104E+03   0.109E+03 -.904E+01 -.130E+03   -.169E+02 0.965E+01 0.264E+02   -.698E-04 -.323E-04 0.110E-02
   0.856E+02 0.589E+00 -.102E+03   -.102E+03 0.995E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.554E-04 -.746E-05 -.983E-03
   0.877E+02 0.702E+00 -.902E+02   -.102E+03 0.101E+02 0.118E+03   0.148E+02 -.108E+02 -.274E+02   -.368E-03 -.288E-03 -.873E-04
   0.849E+02 0.574E+01 -.101E+03   -.101E+03 0.417E+01 0.129E+03   0.164E+02 -.991E+01 -.281E+02   0.226E-03 -.430E-03 0.683E-03
   0.517E+02 -.785E+02 0.100E+03   -.518E+02 0.985E+02 -.128E+03   0.724E-01 -.200E+02 0.272E+02   -.261E-03 -.215E-03 -.832E-03
   0.585E+02 -.805E+02 0.999E+02   -.584E+02 0.100E+03 -.128E+03   -.993E-01 -.196E+02 0.283E+02   -.485E-03 -.325E-04 -.157E-03
   0.495E+02 -.788E+02 0.104E+03   -.494E+02 0.984E+02 -.130E+03   -.103E+00 -.196E+02 0.266E+02   -.754E-04 0.119E-03 0.986E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   -.310E-03 -.234E-03 -.852E-03
   -.479E+02 0.806E+02 -.842E+02   0.446E+02 -.100E+03 0.110E+03   0.327E+01 0.194E+02 -.256E+02   0.514E-03 -.663E-03 0.145E-03
   -.499E+02 0.763E+02 -.999E+02   0.493E+02 -.962E+02 0.128E+03   0.580E+00 0.199E+02 -.282E+02   -.151E-03 -.203E-05 0.102E-02
   0.426E+02 0.839E+02 0.101E+03   -.596E+02 -.958E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.309E-04 -.238E-03 -.121E-02
   0.518E+02 0.619E+02 0.106E+03   -.673E+02 -.720E+02 -.132E+03   0.156E+02 0.101E+02 0.258E+02   0.125E-04 -.615E-03 0.345E-03
   0.460E+02 0.807E+02 0.993E+02   -.633E+02 -.909E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.145E-03 -.444E-03 0.101E-02
   -.446E+02 -.763E+02 -.100E+03   0.622E+02 0.856E+02 0.127E+03   -.176E+02 -.925E+01 -.269E+02   0.202E-03 0.802E-04 -.108E-02
   -.498E+02 -.773E+02 -.104E+03   0.679E+02 0.865E+02 0.129E+03   -.181E+02 -.924E+01 -.253E+02   0.384E-03 -.996E-03 -.157E-03
   -.410E+02 -.835E+02 -.980E+02   0.586E+02 0.944E+02 0.126E+03   -.175E+02 -.109E+02 -.277E+02   -.209E-03 0.716E-03 0.313E-03
   -.650E+02 -.236E+02 -.187E+01   0.907E+02 0.428E+02 0.225E+01   -.258E+02 -.191E+02 -.371E+00   -.161E-03 -.251E-04 -.102E-02
   -.742E+02 -.259E+02 -.975E+01   0.100E+03 0.451E+02 0.112E+02   -.259E+02 -.192E+02 -.147E+01   0.371E-03 -.591E-03 0.549E-04
   -.650E+02 -.248E+02 0.240E+00   0.910E+02 0.438E+02 0.150E+00   -.260E+02 -.189E+02 -.382E+00   0.544E-04 0.739E-04 0.116E-02
   0.618E+02 0.246E+02 0.279E+01   -.877E+02 -.434E+02 -.326E+01   0.259E+02 0.189E+02 0.471E+00   0.487E-04 -.646E-04 -.796E-03
   0.760E+02 0.205E+02 0.106E+01   -.999E+02 -.420E+02 -.146E+01   0.238E+02 0.214E+02 0.398E+00   0.553E-03 -.612E-03 -.157E-03
   0.644E+02 0.229E+02 0.268E+01   -.902E+02 -.420E+02 -.267E+01   0.257E+02 0.191E+02 -.164E-01   0.255E-04 0.894E-04 0.645E-03
   0.523E+02 -.411E+02 -.192E+01   -.818E+02 0.538E+02 0.208E+01   0.295E+02 -.127E+02 -.165E+00   0.796E-04 -.237E-03 -.120E-02
   0.530E+02 -.353E+02 -.621E+01   -.823E+02 0.491E+02 0.597E+01   0.293E+02 -.138E+02 0.240E+00   -.331E-03 -.658E-03 -.449E-04
   0.507E+02 -.491E+02 0.356E+01   -.800E+02 0.620E+02 -.309E+01   0.293E+02 -.130E+02 -.480E+00   -.427E-03 -.306E-03 0.734E-03
   -.522E+02 0.471E+02 0.237E+01   0.814E+02 -.599E+02 -.283E+01   -.292E+02 0.128E+02 0.460E+00   -.148E-03 -.843E-04 -.864E-03
   -.609E+02 0.159E+02 0.407E+01   0.917E+02 -.268E+02 -.443E+01   -.308E+02 0.109E+02 0.368E+00   0.621E-03 -.802E-04 0.395E-03
   -.523E+02 0.426E+02 0.256E+01   0.817E+02 -.554E+02 -.262E+01   -.295E+02 0.128E+02 0.635E-01   -.105E-03 -.924E-04 0.837E-03
   0.113E+02 0.663E+02 0.371E+01   -.754E+01 -.982E+02 -.404E+01   -.376E+01 0.318E+02 0.325E+00   -.116E-03 -.136E-03 -.113E-02
   0.795E+01 0.695E+02 0.357E+01   -.321E+01 -.101E+03 -.415E+01   -.474E+01 0.317E+02 0.577E+00   0.838E-04 -.913E-05 -.198E-03
   0.962E+01 0.706E+02 0.874E+01   -.586E+01 -.103E+03 -.915E+01   -.376E+01 0.319E+02 0.399E+00   -.254E-03 -.396E-03 0.852E-03
   -.883E+01 -.703E+02 -.824E+01   0.537E+01 0.102E+03 0.909E+01   0.346E+01 -.321E+02 -.852E+00   -.117E-03 -.347E-03 -.699E-03
   0.117E+02 -.584E+02 -.413E+01   -.189E+02 0.898E+02 0.433E+01   0.715E+01 -.313E+02 -.193E+00   0.230E-03 -.662E-04 0.369E-05
   -.108E+02 -.660E+02 -.266E+01   0.705E+01 0.979E+02 0.325E+01   0.376E+01 -.318E+02 -.588E+00   0.909E-05 -.234E-03 0.836E-03
   -.859E+02 0.131E+02 0.495E+01   0.114E+03 0.162E+01 -.593E+01   -.285E+02 -.148E+02 0.980E+00   -.453E-04 0.155E-04 -.105E-02
   -.828E+02 0.520E+01 0.208E+02   0.111E+03 0.105E+02 -.243E+02   -.279E+02 -.157E+02 0.356E+01   0.942E-04 -.170E-04 0.463E-03
   -.873E+02 0.167E+02 0.386E+01   0.116E+03 -.173E+01 -.440E+01   -.285E+02 -.150E+02 0.528E+00   -.234E-03 -.222E-03 0.699E-03
   0.856E+02 -.135E+02 -.353E+01   -.114E+03 -.122E+01 0.335E+01   0.286E+02 0.148E+02 0.181E+00   -.371E-03 -.289E-03 -.569E-03
   0.645E+02 0.103E+02 -.180E+02   -.908E+02 -.269E+02 0.199E+02   0.262E+02 0.166E+02 -.191E+01   -.160E-03 -.174E-03 0.159E-03
   0.851E+02 -.122E+02 0.288E+01   -.114E+03 -.265E+01 -.308E+01   0.284E+02 0.148E+02 0.207E+00   -.117E-03 -.175E-03 0.858E-03
   0.321E+02 -.808E+02 0.515E+01   -.591E+02 0.980E+02 -.617E+01   0.270E+02 -.172E+02 0.102E+01   -.194E-03 -.953E-04 -.977E-03
   0.323E+02 -.760E+02 0.666E+01   -.595E+02 0.930E+02 -.943E+01   0.272E+02 -.170E+02 0.278E+01   0.100E-03 -.344E-03 0.562E-03
   0.322E+02 -.868E+02 0.496E+01   -.594E+02 0.104E+03 -.558E+01   0.273E+02 -.175E+02 0.622E+00   -.984E-04 -.166E-03 0.101E-02
   -.336E+02 0.831E+02 -.219E+01   0.607E+02 -.101E+03 0.177E+01   -.272E+02 0.176E+02 0.417E+00   -.311E-03 -.631E-04 -.385E-03
   -.548E+02 0.528E+02 -.233E+01   0.829E+02 -.664E+02 0.324E+01   -.280E+02 0.136E+02 -.909E+00   -.288E-03 -.204E-03 -.254E-03
   -.319E+02 0.800E+02 0.809E+00   0.590E+02 -.972E+02 -.780E+00   -.271E+02 0.172E+02 -.284E-01   -.142E-03 -.862E-04 0.708E-03
   0.551E+02 0.674E+02 -.235E+01   -.565E+02 -.995E+02 0.230E+01   0.141E+01 0.320E+02 0.609E-01   0.952E-04 -.125E-03 -.920E-03
   0.669E+02 0.700E+02 -.975E+01   -.697E+02 -.102E+03 0.102E+02   0.278E+01 0.322E+02 -.476E+00   -.289E-03 -.100E-02 -.108E-03
   0.556E+02 0.639E+02 -.501E+01   -.570E+02 -.960E+02 0.635E+01   0.142E+01 0.321E+02 -.133E+01   0.257E-04 -.346E-03 0.127E-02
   -.518E+02 -.670E+02 0.994E+01   0.532E+02 0.989E+02 -.121E+02   -.137E+01 -.319E+02 0.210E+01   -.921E-04 0.762E-04 -.974E-03
   -.429E+02 -.666E+02 0.183E+02   0.430E+02 0.983E+02 -.220E+02   -.125E+00 -.317E+02 0.375E+01   0.759E-03 0.199E-03 -.847E-03
   -.545E+02 -.686E+02 0.863E+01   0.559E+02 0.101E+03 -.966E+01   -.140E+01 -.321E+02 0.103E+01   0.409E-04 -.257E-04 0.537E-03
   -.114E+00 0.221E+00 0.307E+02   0.295E+00 0.208E+00 -.636E+02   -.182E+00 -.431E+00 0.329E+02   -.425E-04 -.738E-04 -.135E-02
   -.874E+01 -.174E+02 0.184E+02   0.140E+02 0.292E+02 -.491E+02   -.527E+01 -.118E+02 0.306E+02   0.333E-03 0.472E-03 0.741E-03
   0.225E+01 0.340E+01 0.503E+02   -.218E+01 -.297E+01 -.831E+02   -.625E-01 -.429E+00 0.328E+02   0.670E-04 0.159E-03 0.994E-03
   -.412E+00 -.827E+00 0.287E+02   0.102E+01 0.211E+01 -.615E+02   -.609E+00 -.129E+01 0.327E+02   -.656E-04 -.879E-04 -.595E-04
   0.391E+02 0.875E+02 -.298E+01   -.513E+02 -.122E+03 -.138E+02   0.122E+02 0.341E+02 0.167E+02   0.928E-03 0.286E-02 0.220E-02
   0.271E+00 0.204E+00 0.344E+02   -.253E+00 0.131E+00 -.673E+02   -.187E-01 -.336E+00 0.329E+02   -.546E-04 -.173E-04 0.251E-03
   0.106E+03 0.455E+02 0.352E+01   -.104E+03 -.464E+02 -.344E+01   -.190E+01 0.822E+00 -.815E-01   0.917E-04 -.239E-04 -.191E-02
   0.986E+02 0.329E+02 -.170E+02   -.967E+02 -.337E+02 0.161E+02   -.193E+01 0.856E+00 0.832E+00   -.319E-03 -.301E-03 0.658E-03
   0.114E+03 0.492E+02 0.197E+02   -.112E+03 -.499E+02 -.189E+02   -.184E+01 0.793E+00 -.842E+00   -.172E-03 -.369E-03 0.138E-02
   -.107E+03 -.480E+02 -.328E+01   0.105E+03 0.487E+02 0.284E+01   0.198E+01 -.765E+00 0.444E+00   0.290E-03 -.405E-04 -.134E-02
   -.113E+03 -.692E+02 -.833E+01   0.110E+03 0.682E+02 0.838E+01   0.279E+01 0.104E+01 -.662E-01   0.570E-03 0.934E-04 0.517E-03
   -.107E+03 -.465E+02 0.165E+02   0.105E+03 0.473E+02 -.160E+02   0.201E+01 -.785E+00 -.550E+00   0.142E-03 0.668E-05 0.116E-02
   -.966E+02 0.695E+02 0.462E+01   0.962E+02 -.674E+02 -.457E+01   0.343E+00 -.209E+01 -.472E-01   -.629E-04 0.119E-03 -.193E-02
   -.918E+02 0.624E+02 -.169E+02   0.916E+02 -.607E+02 0.157E+02   0.195E+00 -.175E+01 0.114E+01   0.300E-03 0.611E-03 -.290E-04
   -.986E+02 0.794E+02 0.275E+02   0.985E+02 -.774E+02 -.267E+02   0.114E+00 -.206E+01 -.808E+00   0.520E-03 0.456E-03 0.180E-02
   0.901E+02 -.719E+02 -.578E+00   -.899E+02 0.698E+02 0.384E+00   -.269E+00 0.212E+01 0.196E+00   -.128E-03 0.718E-04 -.123E-02
   0.110E+03 -.376E+02 -.561E+01   -.108E+03 0.357E+02 0.579E+01   -.247E+01 0.184E+01 -.180E+00   -.668E-03 0.439E-03 -.490E-04
   0.954E+02 -.699E+02 0.120E+02   -.950E+02 0.677E+02 -.115E+02   -.323E+00 0.212E+01 -.510E+00   -.954E-04 0.616E-04 0.116E-02
   -.110E+02 -.118E+03 0.564E+01   0.939E+01 0.117E+03 -.552E+01   0.162E+01 0.135E+01 -.113E+00   -.973E-04 -.197E-03 -.183E-02
   -.561E+01 -.112E+03 -.159E+02   0.426E+01 0.110E+03 0.152E+02   0.133E+01 0.146E+01 0.758E+00   0.153E-03 0.138E-03 0.514E-04
   -.757E+01 -.120E+03 0.331E+02   0.594E+01 0.119E+03 -.322E+02   0.164E+01 0.121E+01 -.954E+00   -.313E-03 0.253E-03 0.162E-02
   0.141E+02 0.112E+03 -.525E+01   -.124E+02 -.111E+03 0.482E+01   -.168E+01 -.130E+01 0.428E+00   -.179E-03 -.379E-04 -.113E-02
   -.446E+02 0.109E+03 -.546E+01   0.435E+02 -.106E+03 0.540E+01   0.106E+01 -.289E+01 0.656E-01   0.569E-03 -.171E-03 0.133E-03
   0.116E+02 0.117E+03 0.118E+02   -.999E+01 -.116E+03 -.113E+02   -.163E+01 -.131E+01 -.476E+00   -.148E-03 -.124E-03 0.110E-02
   0.436E+01 0.717E+01 -.686E+02   -.413E+01 -.708E+01 0.681E+02   -.238E+00 -.910E-01 0.479E+00   -.234E-03 -.234E-03 -.159E-03
   -.128E+02 -.437E+01 -.312E+02   0.124E+02 0.420E+01 0.322E+02   0.369E+00 0.151E+00 -.944E+00   -.277E-03 -.329E-03 0.676E-03
   0.240E+01 0.316E+00 -.464E+02   -.233E+01 -.314E+00 0.468E+02   -.665E-01 -.671E-02 -.402E+00   -.179E-04 -.728E-04 -.578E-03
   0.135E+01 0.142E+02 0.369E+02   -.123E+01 -.138E+02 -.377E+02   -.126E+00 -.321E+00 0.771E+00   0.159E-03 -.104E-03 -.253E-03
   0.312E+01 -.866E+01 0.675E+02   -.344E+01 0.870E+01 -.665E+02   0.318E+00 -.451E-01 -.954E+00   0.106E-03 -.756E-04 0.555E-03
   -.113E+01 -.608E+00 0.574E+02   0.112E+01 0.610E+00 -.573E+02   0.562E-02 -.104E-02 -.135E+00   0.704E-04 0.507E-04 -.575E-03
   0.454E+01 0.345E+00 -.608E+02   -.441E+01 -.362E+00 0.606E+02   -.135E+00 0.122E-01 0.199E+00   0.643E-04 0.272E-04 -.224E-02
   0.981E+01 -.192E+02 -.636E+02   -.101E+02 0.190E+02 0.629E+02   0.267E+00 0.263E+00 0.766E+00   0.226E-03 -.234E-03 0.122E-03
   0.386E+01 -.183E+01 -.380E+02   -.380E+01 0.181E+01 0.388E+02   -.555E-01 0.962E-02 -.862E+00   0.112E-03 -.557E-04 0.246E-02
   -.527E+01 0.402E+01 0.441E+02   0.523E+01 -.398E+01 -.445E+02   0.412E-01 -.438E-01 0.451E+00   -.135E-03 -.533E-04 -.230E-02
   -.104E+02 0.239E+02 0.304E+02   0.105E+02 -.238E+02 -.314E+02   -.499E-01 -.108E+00 0.974E+00   -.499E-03 -.327E-03 -.218E-03
   -.467E+01 -.166E+01 0.704E+02   0.454E+01 0.168E+01 -.698E+02   0.132E+00 -.209E-01 -.555E+00   -.745E-04 -.665E-04 0.260E-02
   0.104E+02 0.412E+02 0.173E+01   -.114E+02 -.405E+02 -.157E+01   0.102E+01 -.749E+00 -.157E+00   0.672E-04 0.121E-03 -.946E-03
   0.107E+02 0.368E+02 0.633E+01   -.118E+02 -.362E+02 -.630E+01   0.109E+01 -.641E+00 -.227E-01   -.959E-04 0.177E-03 0.267E-03
   0.854E+01 0.455E+02 0.165E+01   -.954E+01 -.447E+02 -.121E+01   0.100E+01 -.832E+00 -.456E+00   -.192E-03 0.417E-03 0.962E-03
   -.679E+01 -.430E+02 -.338E+00   0.777E+01 0.421E+02 0.163E+00   -.981E+00 0.819E+00 0.182E+00   0.400E-04 0.297E-03 -.637E-03
   -.192E+02 -.307E+02 -.576E+01   0.211E+02 0.297E+02 0.563E+01   -.184E+01 0.103E+01 0.116E+00   0.108E-04 0.478E-03 0.360E-04
   -.988E+01 -.408E+02 0.294E+01   0.109E+02 0.400E+02 -.253E+01   -.102E+01 0.776E+00 -.409E+00   0.571E-05 0.238E-03 0.525E-03
   -.411E+02 -.130E+02 0.159E+01   0.410E+02 0.117E+02 -.146E+01   0.165E+00 0.127E+01 -.127E+00   -.945E-04 0.797E-04 -.101E-02
   -.423E+02 -.153E+02 0.233E+01   0.421E+02 0.140E+02 -.279E+01   0.234E+00 0.129E+01 0.462E+00   0.140E-04 0.322E-04 0.246E-03
   -.444E+02 -.137E+02 0.515E+00   0.441E+02 0.126E+02 0.153E+00   0.329E+00 0.114E+01 -.675E+00   -.885E-04 -.326E-03 0.697E-03
   0.403E+02 0.139E+02 0.733E+00   -.401E+02 -.126E+02 -.707E+00   -.243E+00 -.125E+01 -.152E-01   -.856E-04 -.942E-07 -.671E-03
   0.478E+02 -.146E+01 -.146E+01   -.478E+02 0.359E+01 0.156E+01   -.219E-01 -.212E+01 -.102E+00   -.391E-04 -.494E-04 0.809E-04
   0.409E+02 0.124E+02 0.251E+01   -.408E+02 -.111E+02 -.218E+01   -.163E+00 -.131E+01 -.339E+00   -.121E-03 -.146E-03 0.656E-03
   0.314E+02 -.282E+02 -.968E-01   -.303E+02 0.288E+02 0.261E+00   -.113E+01 -.520E+00 -.157E+00   0.775E-04 -.512E-04 -.102E-02
   0.322E+02 -.277E+02 -.723E+01   -.315E+02 0.280E+02 0.688E+01   -.751E+00 -.263E+00 0.365E+00   0.181E-03 0.333E-04 -.400E-05
   0.315E+02 -.353E+02 0.413E+01   -.303E+02 0.357E+02 -.347E+01   -.118E+01 -.443E+00 -.686E+00   0.340E-03 -.227E-04 0.961E-03
   -.300E+02 0.279E+02 0.959E+00   0.287E+02 -.284E+02 -.111E+01   0.124E+01 0.595E+00 0.155E+00   0.121E-03 -.155E-03 -.546E-03
   -.180E+02 0.101E+02 0.876E+01   0.177E+02 -.108E+02 -.699E+01   0.321E+00 0.704E+00 -.176E+01   -.242E-03 -.689E-03 0.149E-03
   -.318E+02 0.286E+02 0.284E+01   0.306E+02 -.291E+02 -.240E+01   0.118E+01 0.454E+00 -.448E+00   0.165E-03 -.200E-04 0.603E-03
   0.119E+01 0.214E+01 -.744E+02   -.134E+01 -.242E+01 0.822E+02   0.149E+00 0.278E+00 -.785E+01   0.384E-05 -.271E-05 -.187E-04
   -.121E+01 -.768E+01 -.760E+02   0.191E+01 0.998E+01 0.837E+02   -.705E+00 -.232E+01 -.771E+01   0.759E-05 0.392E-04 -.241E-03
   -.253E-01 0.476E+00 -.751E+02   0.242E-01 -.547E+00 0.829E+02   -.109E-02 0.669E-01 -.784E+01   -.184E-05 -.938E-06 -.117E-04
   0.354E+00 0.872E+00 -.752E+02   -.402E+00 -.967E+00 0.830E+02   0.464E-01 0.926E-01 -.785E+01   0.358E-05 -.606E-05 -.217E-03
   -.848E+01 -.170E+02 0.357E+02   0.103E+02 0.218E+02 -.394E+02   -.175E+01 -.469E+01 0.375E+01   -.462E-04 -.101E-03 0.200E-03
   0.329E+00 0.132E+01 -.734E+02   -.356E+00 -.147E+01 0.813E+02   0.256E-01 0.147E+00 -.784E+01   -.593E-06 0.954E-05 0.180E-03
   0.885E+01 0.189E+02 -.715E+02   -.101E+02 -.216E+02 0.790E+02   0.127E+01 0.278E+01 -.734E+01   0.921E-04 0.147E-03 -.109E-03
 -----------------------------------------------------------------------------------------------
   -.420E+01 -.139E+02 -.134E+03   0.492E-12 0.242E-12 -.369E-12   0.421E+01 0.139E+02 0.134E+03   -.195E-02 -.567E-02 0.161E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84278      0.70504      0.43037        -0.004678     -0.000002     -0.002475
      2.71999      0.62531      7.39066         0.010602      0.008949     -0.012163
      2.84628      0.68325     14.24967        -0.004022     -0.002403      0.004097
      1.89901      7.53729      6.37939        -0.003239     -0.002920     -0.006224
      2.07260      7.56739     13.26512         0.013697      0.005080     -0.003471
      1.89907      7.55643     20.20892         0.002929     -0.001501     -0.000218
      7.56982      2.12645      0.44462        -0.001448     -0.003450     -0.001989
      7.67829      2.09093      7.40464        -0.011959     -0.004123     -0.012343
      7.48567      2.13042     14.27824        -0.000432      0.000450      0.004218
     -2.67733      6.12770      6.35918        -0.011961     -0.005821     -0.002554
     -2.87284      6.22313     13.23284        -0.014570     -0.005289     -0.007806
     -2.71899      6.14272     20.19477        -0.005686     -0.002611     -0.000464
      3.95103      5.46115      0.42128        -0.000146     -0.005480     -0.005453
      3.94086      5.36898      7.32480        -0.001869     -0.005498     -0.007533
      3.92628      5.35257     14.20466        -0.004138     -0.015587     -0.007712
      0.83683      2.93282      6.42193        -0.000652      0.000151     -0.009599
      0.77886      2.76801     13.35909         0.012377      0.054165      0.018677
      0.83749      2.89914     20.22768         0.000076      0.003462      0.002177
      1.92981      7.61652      3.88422        -0.003957     -0.004947     -0.003910
      1.94828      7.55311     10.77715        -0.001229      0.000436      0.001425
      1.92224      7.58920     17.70724        -0.005759     -0.000449      0.002888
      2.93105      0.73667      2.93249         0.000968     -0.003325     -0.001121
      3.01565      0.72420      9.87994        -0.003982     -0.006523     -0.004349
      2.90435      0.68514     16.75139        -0.001425     -0.001518      0.008748
     -2.71306      6.15866      3.85907        -0.003997     -0.002230      0.000313
     -2.74331      6.17148     10.74684        -0.007943     -0.005819      0.000536
     -2.73655      6.15065     17.69181        -0.001353     -0.003950      0.004374
      7.46592      2.16737      2.94370        -0.004200     -0.001216     -0.000761
      7.34745      2.18772      9.87942         0.007239     -0.012794     -0.003603
      7.45624      2.15833     16.77665        -0.005543     -0.010383      0.013173
      0.83068      2.73817      3.92206        -0.003347     -0.005410     -0.007397
      0.75478      2.43683     10.91475         0.002118     -0.007099      0.011392
      0.81856      2.80527     17.72940         0.002145     -0.005199      0.006480
      3.96768      5.43603      2.92313        -0.003051      0.000514     -0.005758
      3.96716      5.41073      9.83617        -0.001344     -0.020986     -0.005230
      3.95063      5.45770     16.71533         0.007004      0.017779      0.001650
     -0.83292      4.03966      1.69864        -0.003930     -0.002232      0.001540
     -0.83416      4.02497      8.69598        -0.000560     -0.013912     -0.002934
     -0.86373      4.02641     15.51193        -0.015963     -0.008196      0.009019
      5.63579      4.26520      5.10096        -0.008495     -0.008897     -0.001484
      5.66531      4.20319     11.99983         0.003498     -0.017657     -0.004317
      5.62173      4.25605     18.93968        -0.011012     -0.006932     -0.002770
      1.71997      5.54107      1.68227        -0.001392     -0.003395     -0.001626
      1.71963      5.56014      8.59847         0.000789     -0.012077     -0.001737
      1.70695      5.50862     15.47963         0.009675     -0.008614     -0.001850
      3.06640      2.74609      5.14912         0.005192     -0.002360     -0.003499
      3.03041      2.63921     12.07528         0.012254      0.000705      0.004434
      3.06781      2.75257     18.95117         0.007561     -0.006408      0.002028
     -0.84896      7.00964      1.65811        -0.002464     -0.000478     -0.002120
     -0.82037      7.00067      8.56867         0.000007      0.003221     -0.007329
     -0.86168      6.97072     15.46198        -0.004075      0.008114     -0.004345
      5.67162      1.30519      5.17306        -0.004383      0.001837     -0.001389
      5.66441      1.24624     12.06767        -0.002540      0.002620      0.000620
      5.64488      1.28485     18.96939        -0.002124      0.006041      0.004027
      5.03924      1.04810      1.62024         0.000269     -0.001132     -0.002274
      5.00186      1.06320      8.42134         0.007340     -0.002254      0.006401
      5.02854      1.01231     15.45305         0.001632     -0.001755     -0.003687
     -0.24408      7.27271      5.11901        -0.000417     -0.002508      0.000452
     -0.13533      7.18061     12.11964         0.007601     -0.003362      0.006184
     -0.24372      7.24595     18.93763         0.001625      0.000337      0.006002
      6.16003      3.85050      1.62854        -0.004970     -0.000830      0.000083
      6.16383      3.84289      8.46088        -0.004282     -0.003105      0.006934
      6.12893      3.85620     15.48171        -0.007744     -0.002485      0.005804
     -1.35356      4.42891      5.09151        -0.007113      0.000269      0.003022
     -1.37439      4.54508     12.07640         0.000324      0.001386     -0.004276
     -1.36958      4.44300     18.93473        -0.005836     -0.001539      0.001610
      3.16345      3.41946      1.66666        -0.000732     -0.004708      0.002697
      3.09149      3.39148      8.63224        -0.001619     -0.015991     -0.007850
      3.14694      3.38395     15.53302         0.005278     -0.005230      0.014485
      1.62116      4.86510      5.04792        -0.002216     -0.004461     -0.007012
      1.54144      4.68651     11.90726         0.016379      0.016360     -0.028237
      1.62921      4.87690     18.90645         0.002303     -0.004325     -0.003759
      0.01237      0.01271      1.90536        -0.001650     -0.001612      0.003548
      4.72404      8.18945      8.80563         0.024760      0.052971     -0.109882
      4.76838      8.27665     15.74400         0.000535      0.001010     -0.008202
      0.00549     -0.00893      5.37700        -0.003552     -0.001713     -0.009186
      9.61835      0.17266     12.04853         0.013839      0.046861     -0.014161
      0.00567      0.01058     19.16724        -0.000863     -0.001114      0.006000
      1.20433      2.08307      1.67404        -0.001500     -0.002449     -0.000089
      1.12901      2.00224      8.54801         0.003979      0.009983     -0.011606
      1.20384      2.04978     15.57807         0.000967      0.002789      0.000094
      3.57628      6.20223      5.09113        -0.003053     -0.004235     -0.001337
      3.51939      6.03680     12.02482         0.010354      0.008875     -0.013802
      3.58569      6.20651     18.95237        -0.000445     -0.001212     -0.002474
      7.17086      0.01393      1.66077        -0.001357     -0.002733      0.001061
      7.11500      0.00437      8.51564         0.006055     -0.010669      0.000852
      7.16842      0.00286     15.53338        -0.000835     -0.004423     -0.000111
      2.38830      0.01049      5.09154        -0.002124     -0.004820      0.000648
      2.64864     -0.01684     12.03796         0.001194     -0.006524     -0.001753
      2.40050      0.00295     18.96410        -0.001304     -0.003567      0.000805
     -3.57259      6.21210      1.64999        -0.001832     -0.001660      0.001343
     -3.54737      6.18514      8.48343        -0.023896     -0.003775      0.005854
      5.96037      6.21521     15.50914         0.002858     -0.001751     -0.001686
     -1.19182      2.06273      5.10936        -0.002034     -0.000625     -0.000605
      7.97601      2.29355     12.06515        -0.014626     -0.000910      0.000232
     -1.19253      2.08255     18.97583         0.000860     -0.001002      0.002071
      0.02897      5.49271      6.82556        -0.003680     -0.004227     -0.001181
      0.02881      5.43837     13.82158         0.007312     -0.018678     -0.001637
      0.01869      5.51224     20.69234        -0.000319     -0.005296     -0.000054
      4.73768      2.84954      6.79119         0.002033     -0.010389      0.000513
      4.73288      2.76996     13.80259        -0.002424      0.001821      0.001534
      4.77143      2.78476     20.66864        -0.002036      0.000639      0.002387
      4.79994      2.74947      3.38495        -0.001393     -0.005051      0.000212
      4.75641      2.70874     10.25106        -0.002133     -0.004004     -0.001299
      4.79278      2.73587     17.26384         0.000085     -0.009596      0.001170
     -0.00699      5.56182      3.36555        -0.004203     -0.000437      0.000586
     -0.00812      5.59181     10.26798        -0.002098      0.002217     -0.005653
     -0.01192      5.52918     17.23527        -0.001683      0.001683     -0.002213
      3.68613      0.26772      1.65952        -0.002601     -0.007166      0.005316
      3.67350      0.25170      8.55154         0.005165     -0.013254      0.001276
      3.67654      0.23083     15.48832         0.000541     -0.025407     -0.016352
      1.11441      8.04299      5.13457        -0.003014     -0.018458      0.006441
      1.19889      7.99649     12.06044         0.004565     -0.014433     -0.004652
      1.10955      8.02641     18.96087         0.000208     -0.017351     -0.000210
      7.51144      3.06793      1.67912         0.001543     -0.001298      0.006851
      7.50598      3.06069      8.59731         0.006660      0.000195      0.001886
      7.47372      3.06608     15.52465         0.013166      0.015936     -0.006608
     -2.69843      5.22227      5.09687         0.003524      0.003816      0.010013
     -2.76122      5.27761     12.01331         0.001933      0.005596     -0.007542
     -2.72147      5.22654     18.94427         0.009815      0.009314     -0.005334
      3.16512      4.98199      1.67455        -0.002793      0.000560      0.006864
      3.14419      4.95316      8.59245        -0.009240     -0.004889      0.007396
      3.15127      4.94534     15.49643        -0.020558      0.001269     -0.018041
      1.61941      3.30449      5.12965        -0.009383      0.005603      0.001474
      1.56161      3.13419     12.07265         0.009863      0.022815      0.010680
      1.62429      3.31576     18.95897        -0.014596      0.002637     -0.004181
     -4.78912      8.22801      6.35449        -0.002930      0.001042      0.004049
      0.16014      0.47834     12.97745        -0.011424     -0.025981      0.034709
      0.00572      0.00182     20.14638        -0.002220     -0.004037     -0.004577
      0.00661      0.00075      2.88370        -0.001962     -0.002076     -0.003609
      0.35821      0.97538     11.47148         0.039468      0.099831      0.055563
      4.76523      8.25874     16.72367        -0.000947     -0.003797      0.003657
      4.56860      7.84733      9.70460         0.052341      0.112660      0.122087
 -----------------------------------------------------------------------------------
    total drift:                                0.006710     -0.000594     -0.010752


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.67356244 eV

  energy  without entropy=     -941.67356244  energy(sigma->0) =     -941.67356244
 
 d Force = 0.3259643E-02[ 0.289E-02, 0.362E-02]  d Energy = 0.3265461E-02-0.582E-05
 d Force =-0.4677840E+00[-0.468E+00,-0.467E+00]  d Ewald  =-0.4677962E+00 0.122E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.57384     -3.67181     -0.23954
     -3.67181    -50.35079     -1.06717
     -0.23954     -1.06717    -48.65213
  FORCES: max atom, RMS     0.174175    0.025417
  FORCE total and by dimension    0.293121    0.122087
  Stress total and by dimension   85.387392   50.350788
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.415E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0480
 eigenvalue spectrum of G is  2.0480  2.0480


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61477.81 KBytes
  max/ min on nodes  :       5759.97       4787.08

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.96: real time   10.01


----------------------------------------- Iteration   80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) : 0.5400546E-02  (-0.4745163E-01)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8735065 magnetization 

 Broyden mixing:
  rms(total) = 0.16352E-01    rms(broyden)= 0.16265E-01
  rms(prec ) = 0.16664E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.39266693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.02585046
  PAW double counting   =    101781.81114469  -101778.05659812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.08580486
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66816187 eV

  energy without entropy =     -941.66816187  energy(sigma->0) =     -941.66816187


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1079338E-02  (-0.1224905E-02)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8737311 magnetization 

 Broyden mixing:
  rms(total) = 0.78503E-02    rms(broyden)= 0.78360E-02
  rms(prec ) = 0.81600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0107
  1.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.25540388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01612283
  PAW double counting   =    101777.41715910  -101773.66351068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.21352146
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66924121 eV

  energy without entropy =     -941.66924121  energy(sigma->0) =     -941.66924121


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5035
 total energy-change (2. order) : 0.7636043E-04  (-0.3621419E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8736277 magnetization 

 Broyden mixing:
  rms(total) = 0.46833E-02    rms(broyden)= 0.46811E-02
  rms(prec ) = 0.48712E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5889
  1.0145  2.1634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.25129491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01628927
  PAW double counting   =    101776.22233611  -101772.46790260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.21850561
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66916485 eV

  energy without entropy =     -941.66916485  energy(sigma->0) =     -941.66916485


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4211
 total energy-change (2. order) : 0.9559604E-05  (-0.1972377E-04)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8733232 magnetization 

 Broyden mixing:
  rms(total) = 0.13159E-02    rms(broyden)= 0.13144E-02
  rms(prec ) = 0.13894E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4278
  2.2874  0.9980  0.9980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.24882848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01702923
  PAW double counting   =    101774.68452901  -101770.92862134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.22317660
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66915529 eV

  energy without entropy =     -941.66915529  energy(sigma->0) =     -941.66915529


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.97
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.38

 eigenvalue-minimisations  :  5255
 total energy-change (2. order) : 0.4375906E-05  (-0.1542801E-05)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8733973 magnetization 

 Broyden mixing:
  rms(total) = 0.53001E-03    rms(broyden)= 0.52980E-03
  rms(prec ) = 0.55775E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
  2.4119  0.8990  1.1631  1.1631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.23258051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01594047
  PAW double counting   =    101774.35874612  -101770.60208588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.23908400
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66915091 eV

  energy without entropy =     -941.66915091  energy(sigma->0) =     -941.66915091


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   80(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  3496
 total energy-change (2. order) :-0.3033638E-06  (-0.5001663E-06)
 number of electron     863.9999994 magnetization 
 augmentation part      122.8733973 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49540.03848759
  -Hartree energ DENC   =    -17318.22886893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01569389
  PAW double counting   =    101774.14641055  -101770.38932253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.24297708
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.66915122 eV

  energy without entropy =     -941.66915122  energy(sigma->0) =     -941.66915122


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2384       2 -71.5433       3 -71.5856       4 -71.3431       5 -71.8516
       6 -71.2560       7 -71.2271       8 -71.5122       9 -71.6570      10 -71.3442
      11 -71.7653      12 -71.2552      13 -71.2370      14 -71.5112      15 -71.6366
      16 -71.3302      17 -71.8356      18 -71.2618      19 -71.2880      20 -71.8408
      21 -71.3410      22 -71.2107      23 -71.5988      24 -71.4658      25 -71.3169
      26 -71.7849      27 -71.3286      28 -71.2048      29 -71.6640      30 -71.4894
      31 -71.2860      32 -72.1660      33 -71.3606      34 -71.2084      35 -71.6087
      36 -71.4737      37 -71.4477      38 -71.8018      39 -71.7806      40 -71.5577
      41 -72.0949      42 -71.5309      43 -71.4454      44 -71.7404      45 -71.7979
      46 -71.5675      47 -72.0523      48 -71.5383      49 -71.4571      50 -71.7933
      51 -71.7542      52 -71.5293      53 -72.1538      54 -71.5307      55 -71.4324
      56 -71.7699      57 -71.7275      58 -71.5091      59 -72.1924      60 -71.5044
      61 -71.4220      62 -71.7649      63 -71.7393      64 -71.5207      65 -72.1166
      66 -71.5043      67 -71.4280      68 -71.7223      69 -71.7551      70 -71.5284
      71 -72.1630      72 -71.5127      73 -70.9030      74 -71.2687      75 -71.1888
      76 -70.9908      77 -74.0573      78 -70.9743      79 -44.3072      80 -44.7760
      81 -44.5212      82 -44.4158      83 -45.2912      84 -44.4060      85 -44.3064
      86 -44.5836      87 -44.5899      88 -44.4089      89 -44.9830      90 -44.3704
      91 -44.3053      92 -44.6254      93 -44.6135      94 -44.4038      95 -45.1180
      96 -44.3711      97 -44.8581      98 -45.0735      99 -44.6458     100 -44.6785
     101 -45.0507     102 -44.5736     103 -44.6728     104 -45.1295     105 -44.7856
     106 -44.5704     107 -44.9894     108 -44.7378     109 -86.2685     110 -86.6051
     111 -86.5665     112 -86.3541     113 -86.9316     114 -86.3434     115 -86.2629
     116 -86.6177     117 -86.5932     118 -86.3661     119 -86.8674     120 -86.3411
     121 -86.2653     122 -86.5852     123 -86.5975     124 -86.3654     125 -87.0001
     126 -86.3522     127 -35.7056     128 -37.8662     129 -35.6847     130 -35.6308
     131 -36.9004     132 -35.8696     133 -36.0943
 
 
 
 E-fermi :   2.3209     XC(G=0): -10.0026     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4068      2.00000
      2     -36.2662      2.00000
      3     -36.2370      2.00000
      4     -36.1948      2.00000
      5     -36.1670      2.00000
      6     -36.1272      2.00000
      7     -36.1148      2.00000
      8     -35.9648      2.00000
      9     -35.9000      2.00000
     10     -35.8907      2.00000
     11     -35.8559      2.00000
     12     -35.8085      2.00000
     13     -35.7806      2.00000
     14     -35.7579      2.00000
     15     -35.7533      2.00000
     16     -35.7372      2.00000
     17     -35.7166      2.00000
     18     -35.7137      2.00000
     19     -35.6922      2.00000
     20     -35.6898      2.00000
     21     -35.6550      2.00000
     22     -35.5404      2.00000
     23     -35.5321      2.00000
     24     -35.5294      2.00000
     25     -35.5267      2.00000
     26     -35.4975      2.00000
     27     -35.4956      2.00000
     28     -35.4326      2.00000
     29     -35.4301      2.00000
     30     -35.4296      2.00000
     31     -18.8998      2.00000
     32     -18.6566      2.00000
     33     -18.5852      2.00000
     34     -18.4754      2.00000
     35     -18.3565      2.00000
     36     -18.3204      2.00000
     37     -18.3144      2.00000
     38     -18.2809      2.00000
     39     -18.2372      2.00000
     40     -18.2229      2.00000
     41     -18.0958      2.00000
     42     -18.0775      2.00000
     43     -18.0449      2.00000
     44     -18.0349      2.00000
     45     -18.0184      2.00000
     46     -18.0136      2.00000
     47     -17.9647      2.00000
     48     -17.8854      2.00000
     49     -17.8810      2.00000
     50     -17.6996      2.00000
     51     -17.6132      2.00000
     52     -17.5642      2.00000
     53     -17.5289      2.00000
     54     -17.5083      2.00000
     55     -17.4492      2.00000
     56     -17.4439      2.00000
     57     -17.4094      2.00000
     58     -17.3713      2.00000
     59     -17.3610      2.00000
     60     -17.3551      2.00000
     61     -17.3167      2.00000
     62     -17.2949      2.00000
     63     -17.2827      2.00000
     64     -17.2696      2.00000
     65     -17.2392      2.00000
     66     -17.2122      2.00000
     67     -17.2032      2.00000
     68     -17.1898      2.00000
     69     -17.1875      2.00000
     70     -17.1740      2.00000
     71     -17.1596      2.00000
     72     -17.1382      2.00000
     73     -17.1094      2.00000
     74     -17.0987      2.00000
     75     -17.0768      2.00000
     76     -17.0637      2.00000
     77     -17.0557      2.00000
     78     -17.0507      2.00000
     79     -17.0492      2.00000
     80     -17.0399      2.00000
     81     -17.0166      2.00000
     82     -17.0051      2.00000
     83     -17.0016      2.00000
     84     -16.9938      2.00000
     85     -16.9755      2.00000
     86     -16.9670      2.00000
     87     -16.9564      2.00000
     88     -16.9491      2.00000
     89     -16.9428      2.00000
     90     -16.9370      2.00000
     91     -16.9106      2.00000
     92     -16.9019      2.00000
     93     -16.8962      2.00000
     94     -16.8859      2.00000
     95     -16.8818      2.00000
     96     -16.8738      2.00000
     97     -16.8616      2.00000
     98     -16.8509      2.00000
     99     -16.8338      2.00000
    100     -16.8296      2.00000
    101     -16.8256      2.00000
    102     -16.8189      2.00000
    103     -16.8177      2.00000
    104     -16.7909      2.00000
    105     -16.7747      2.00000
    106     -16.7717      2.00000
    107     -16.7637      2.00000
    108     -16.7593      2.00000
    109     -16.7561      2.00000
    110     -16.7335      2.00000
    111     -16.7282      2.00000
    112     -16.7087      2.00000
    113     -16.6948      2.00000
    114     -16.6899      2.00000
    115     -16.6878      2.00000
    116     -16.6775      2.00000
    117     -16.6721      2.00000
    118     -16.6687      2.00000
    119     -16.6631      2.00000
    120     -16.6552      2.00000
    121     -16.6387      2.00000
    122     -16.6309      2.00000
    123     -16.6011      2.00000
    124     -16.5965      2.00000
    125     -16.5733      2.00000
    126     -16.5672      2.00000
    127     -16.5574      2.00000
    128     -16.5549      2.00000
    129     -16.5478      2.00000
    130     -16.5401      2.00000
    131     -16.5379      2.00000
    132     -16.4649      2.00000
    133     -16.4602      2.00000
    134     -16.4436      2.00000
    135     -16.4290      2.00000
    136     -16.4256      2.00000
    137     -16.3986      2.00000
    138     -16.3457      2.00000
    139     -16.3402      2.00000
    140     -15.8125      2.00000
    141     -15.7428      2.00000
    142     -15.7183      2.00000
    143     -15.6993      2.00000
    144     -15.5903      2.00000
    145     -15.5357      2.00000
    146     -15.5069      2.00000
    147     -15.4823      2.00000
    148     -15.4217      2.00000
    149     -15.4111      2.00000
    150     -15.3881      2.00000
    151     -15.3779      2.00000
    152     -15.3682      2.00000
    153     -15.3607      2.00000
    154     -15.3537      2.00000
    155     -15.3058      2.00000
    156     -15.2757      2.00000
    157     -15.2709      2.00000
    158     -15.2327      2.00000
    159     -15.2239      2.00000
    160     -15.2019      2.00000
    161     -15.1988      2.00000
    162     -15.1881      2.00000
    163     -15.1788      2.00000
    164     -15.1772      2.00000
    165     -15.1617      2.00000
    166     -15.1528      2.00000
    167     -15.1447      2.00000
    168     -15.1322      2.00000
    169     -15.1245      2.00000
    170     -15.0925      2.00000
    171     -15.0848      2.00000
    172     -15.0683      2.00000
    173     -15.0593      2.00000
    174     -15.0554      2.00000
    175     -15.0232      2.00000
    176     -14.9798      2.00000
    177     -14.9744      2.00000
    178     -14.9667      2.00000
    179     -14.9574      2.00000
    180     -14.9516      2.00000
    181     -14.9445      2.00000
    182     -14.9348      2.00000
    183     -14.9298      2.00000
    184     -14.9287      2.00000
    185     -14.8922      2.00000
    186     -14.8530      2.00000
    187     -14.8515      2.00000
    188     -14.8379      2.00000
    189     -14.8337      2.00000
    190     -14.8280      2.00000
    191     -14.8038      2.00000
    192     -14.7592      2.00000
    193     -14.7546      2.00000
    194     -14.7423      2.00000
    195     -14.7323      2.00000
    196     -14.5631      2.00000
    197     -14.5388      2.00000
    198     -14.4507      2.00000
    199      -6.5137      2.00000
    200      -5.5363      2.00000
    201      -5.2973      2.00000
    202      -5.2254      2.00000
    203      -5.1584      2.00000
    204      -5.1202      2.00000
    205      -4.9801      2.00000
    206      -4.9507      2.00000
    207      -4.9416      2.00000
    208      -4.9246      2.00000
    209      -4.9095      2.00000
    210      -4.8149      2.00000
    211      -4.7360      2.00000
    212      -4.7293      2.00000
    213      -4.6808      2.00000
    214      -4.6705      2.00000
    215      -4.6431      2.00000
    216      -4.5884      2.00000
    217      -4.5861      2.00000
    218      -3.6409      2.00000
    219      -3.3750      2.00000
    220      -3.3289      2.00000
    221      -3.2302      2.00000
    222      -3.1837      2.00000
    223      -3.0907      2.00000
    224      -3.0807      2.00000
    225      -3.0711      2.00000
    226      -3.0494      2.00000
    227      -3.0223      2.00000
    228      -3.0183      2.00000
    229      -2.9738      2.00000
    230      -2.9336      2.00000
    231      -2.9144      2.00000
    232      -2.8981      2.00000
    233      -2.8768      2.00000
    234      -2.8460      2.00000
    235      -2.8406      2.00000
    236      -2.8345      2.00000
    237      -2.8212      2.00000
    238      -2.8138      2.00000
    239      -2.7871      2.00000
    240      -2.7850      2.00000
    241      -2.7583      2.00000
    242      -2.7449      2.00000
    243      -2.7290      2.00000
    244      -2.7135      2.00000
    245      -2.6634      2.00000
    246      -2.6607      2.00000
    247      -2.6413      2.00000
    248      -2.6344      2.00000
    249      -2.6257      2.00000
    250      -2.6139      2.00000
    251      -2.6020      2.00000
    252      -2.5605      2.00000
    253      -2.5518      2.00000
    254      -2.5319      2.00000
    255      -2.5272      2.00000
    256      -2.5213      2.00000
    257      -2.4723      2.00000
    258      -2.4597      2.00000
    259      -2.4446      2.00000
    260      -2.4389      2.00000
    261      -2.3644      2.00000
    262      -2.3547      2.00000
    263      -2.3505      2.00000
    264      -2.3462      2.00000
    265      -2.3322      2.00000
    266      -2.3213      2.00000
    267      -2.2961      2.00000
    268      -2.2931      2.00000
    269      -2.2879      2.00000
    270      -2.2095      2.00000
    271      -2.1948      2.00000
    272      -2.1892      2.00000
    273      -2.1662      2.00000
    274      -2.1644      2.00000
    275      -2.0943      2.00000
    276      -1.9403      2.00000
    277      -1.6368      2.00000
    278      -1.5258      2.00000
    279      -1.3506      2.00000
    280      -1.2780      2.00000
    281      -1.1251      2.00000
    282      -1.0881      2.00000
    283      -1.0392      2.00000
    284      -1.0012      2.00000
    285      -0.9407      2.00000
    286      -0.8993      2.00000
    287      -0.8870      2.00000
    288      -0.8612      2.00000
    289      -0.8390      2.00000
    290      -0.8233      2.00000
    291      -0.7814      2.00000
    292      -0.7533      2.00000
    293      -0.7268      2.00000
    294      -0.7097      2.00000
    295      -0.6975      2.00000
    296      -0.6738      2.00000
    297      -0.6350      2.00000
    298      -0.6220      2.00000
    299      -0.6064      2.00000
    300      -0.5974      2.00000
    301      -0.5830      2.00000
    302      -0.5739      2.00000
    303      -0.5385      2.00000
    304      -0.5227      2.00000
    305      -0.5182      2.00000
    306      -0.5138      2.00000
    307      -0.4560      2.00000
    308      -0.4334      2.00000
    309      -0.4302      2.00000
    310      -0.4167      2.00000
    311      -0.4109      2.00000
    312      -0.4004      2.00000
    313      -0.3969      2.00000
    314      -0.3816      2.00000
    315      -0.3745      2.00000
    316      -0.3551      2.00000
    317      -0.3070      2.00000
    318      -0.2910      2.00000
    319      -0.2795      2.00000
    320      -0.2763      2.00000
    321      -0.2498      2.00000
    322      -0.2450      2.00000
    323      -0.2373      2.00000
    324      -0.2340      2.00000
    325      -0.1801      2.00000
    326      -0.1785      2.00000
    327      -0.1630      2.00000
    328      -0.1308      2.00000
    329      -0.1126      2.00000
    330      -0.1070      2.00000
    331      -0.0989      2.00000
    332      -0.0945      2.00000
    333      -0.0845      2.00000
    334      -0.0781      2.00000
    335      -0.0354      2.00000
    336      -0.0070      2.00000
    337       0.0034      2.00000
    338       0.0091      2.00000
    339       0.0896      2.00000
    340       0.1083      2.00000
    341       0.1105      2.00000
    342       0.1238      2.00000
    343       0.1417      2.00000
    344       0.1564      2.00000
    345       0.1953      2.00000
    346       0.2045      2.00000
    347       0.2184      2.00000
    348       0.2284      2.00000
    349       0.2520      2.00000
    350       0.2610      2.00000
    351       0.2698      2.00000
    352       0.2894      2.00000
    353       0.3045      2.00000
    354       0.3180      2.00000
    355       0.3696      2.00000
    356       0.3748      2.00000
    357       0.4001      2.00000
    358       0.4035      2.00000
    359       0.4161      2.00000
    360       0.4312      2.00000
    361       0.4438      2.00000
    362       0.4487      2.00000
    363       0.5178      2.00000
    364       0.5191      2.00000
    365       0.5706      2.00000
    366       0.6491      2.00000
    367       0.6508      2.00000
    368       0.7357      2.00000
    369       0.7769      2.00000
    370       0.8326      2.00000
    371       0.8625      2.00000
    372       0.8818      2.00000
    373       0.9040      2.00000
    374       0.9321      2.00000
    375       0.9650      2.00000
    376       0.9768      2.00000
    377       0.9992      2.00000
    378       1.0215      2.00000
    379       1.0344      2.00000
    380       1.0748      2.00000
    381       1.1009      2.00000
    382       1.1196      2.00000
    383       1.1353      2.00000
    384       1.1496      2.00000
    385       1.1573      2.00000
    386       1.1639      2.00000
    387       1.2129      2.00000
    388       1.2241      2.00000
    389       1.2349      2.00000
    390       1.2455      2.00000
    391       1.2570      2.00000
    392       1.2706      2.00000
    393       1.2799      2.00000
    394       1.2837      2.00000
    395       1.3287      2.00000
    396       1.3410      2.00000
    397       1.3798      2.00000
    398       1.3952      2.00000
    399       1.4223      2.00000
    400       1.4348      2.00000
    401       1.4430      2.00000
    402       1.4584      2.00000
    403       1.4669      2.00000
    404       1.4729      2.00000
    405       1.4793      2.00000
    406       1.4986      2.00000
    407       1.5047      2.00000
    408       1.5376      2.00000
    409       1.5603      2.00000
    410       1.5625      2.00000
    411       1.5770      2.00000
    412       1.5850      2.00000
    413       1.6004      2.00000
    414       1.6091      2.00000
    415       1.6482      2.00000
    416       1.6504      2.00000
    417       1.6632      2.00000
    418       1.6867      2.00000
    419       1.7136      2.00000
    420       1.7428      2.00000
    421       1.7514      2.00000
    422       1.7821      2.00000
    423       1.8045      2.00000
    424       1.8151      2.00000
    425       1.8317      2.00000
    426       1.8790      2.00000
    427       1.9117      2.00000
    428       1.9146      2.00000
    429       1.9227      2.00000
    430       1.9906      2.00000
    431       1.9928      2.00000
    432       2.0113      2.00000
    433       6.8285      0.00000
    434       7.6175      0.00000
    435       7.7419      0.00000
    436       8.0403      0.00000
    437       8.1347      0.00000
    438       8.1871      0.00000
    439       8.2097      0.00000
    440       8.3886      0.00000
    441       8.4624      0.00000
    442       8.5097      0.00000
    443       8.5348      0.00000
    444       8.5487      0.00000
    445       8.5592      0.00000
    446       8.5644      0.00000
    447       8.6049      0.00000
    448       8.6664      0.00000
    449       8.6800      0.00000
    450       8.6907      0.00000
    451       8.7203      0.00000
    452       8.7465      0.00000
    453       8.7617      0.00000
    454       8.7748      0.00000
    455       8.8408      0.00000
    456       8.8509      0.00000
    457       8.8531      0.00000
    458       8.8736      0.00000
    459       8.9083      0.00000
    460       8.9341      0.00000
    461       8.9402      0.00000
    462       8.9487      0.00000
    463       8.9554      0.00000
    464       8.9735      0.00000
    465       8.9861      0.00000
    466       9.0014      0.00000
    467       9.0373      0.00000
    468       9.0722      0.00000
    469       9.1165      0.00000
    470       9.1296      0.00000
    471       9.1462      0.00000
    472       9.1609      0.00000
    473       9.1774      0.00000
    474       9.2035      0.00000
    475       9.2166      0.00000
    476       9.2225      0.00000
    477       9.2620      0.00000
    478       9.2729      0.00000
    479       9.2854      0.00000
    480       9.2954      0.00000
    481       9.3124      0.00000
    482       9.3157      0.00000
    483       9.3373      0.00000
    484       9.3377      0.00000
    485       9.3674      0.00000
    486       9.3857      0.00000
    487       9.4046      0.00000
    488       9.4329      0.00000
    489       9.4416      0.00000
    490       9.4482      0.00000
    491       9.4634      0.00000
    492       9.4765      0.00000
    493       9.4941      0.00000
    494       9.4980      0.00000
    495       9.5140      0.00000
    496       9.5216      0.00000
    497       9.5365      0.00000
    498       9.5524      0.00000
    499       9.5864      0.00000
    500       9.5961      0.00000
    501       9.6004      0.00000
    502       9.6199      0.00000
    503       9.6285      0.00000
    504       9.6479      0.00000
    505       9.6602      0.00000
    506       9.6689      0.00000
    507       9.6767      0.00000
    508       9.6906      0.00000
    509       9.7090      0.00000
    510       9.7292      0.00000
    511       9.7389      0.00000
    512       9.7497      0.00000
    513       9.7648      0.00000
    514       9.7806      0.00000
    515       9.7958      0.00000
    516       9.8102      0.00000
    517       9.8133      0.00000
    518       9.8383      0.00000
    519       9.8555      0.00000
    520       9.8589      0.00000
    521       9.8723      0.00000
    522       9.8949      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4068      2.00000
      2     -36.2662      2.00000
      3     -36.2370      2.00000
      4     -36.1948      2.00000
      5     -36.1670      2.00000
      6     -36.1272      2.00000
      7     -36.1148      2.00000
      8     -35.9648      2.00000
      9     -35.9000      2.00000
     10     -35.8907      2.00000
     11     -35.8559      2.00000
     12     -35.8085      2.00000
     13     -35.7806      2.00000
     14     -35.7579      2.00000
     15     -35.7533      2.00000
     16     -35.7372      2.00000
     17     -35.7166      2.00000
     18     -35.7137      2.00000
     19     -35.6922      2.00000
     20     -35.6898      2.00000
     21     -35.6550      2.00000
     22     -35.5404      2.00000
     23     -35.5321      2.00000
     24     -35.5294      2.00000
     25     -35.5267      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4296      2.00000
     31     -18.9212      2.00000
     32     -18.6917      2.00000
     33     -18.5441      2.00000
     34     -18.4237      2.00000
     35     -18.3762      2.00000
     36     -18.3357      2.00000
     37     -18.3156      2.00000
     38     -18.2610      2.00000
     39     -18.2390      2.00000
     40     -18.1975      2.00000
     41     -18.1138      2.00000
     42     -18.1016      2.00000
     43     -18.0523      2.00000
     44     -18.0350      2.00000
     45     -18.0098      2.00000
     46     -17.9946      2.00000
     47     -17.9780      2.00000
     48     -17.9073      2.00000
     49     -17.8532      2.00000
     50     -17.6650      2.00000
     51     -17.6505      2.00000
     52     -17.5331      2.00000
     53     -17.5227      2.00000
     54     -17.5117      2.00000
     55     -17.4720      2.00000
     56     -17.4543      2.00000
     57     -17.3918      2.00000
     58     -17.3829      2.00000
     59     -17.3501      2.00000
     60     -17.3386      2.00000
     61     -17.3230      2.00000
     62     -17.3046      2.00000
     63     -17.2874      2.00000
     64     -17.2407      2.00000
     65     -17.2231      2.00000
     66     -17.2162      2.00000
     67     -17.2064      2.00000
     68     -17.1990      2.00000
     69     -17.1841      2.00000
     70     -17.1655      2.00000
     71     -17.1594      2.00000
     72     -17.1526      2.00000
     73     -17.1252      2.00000
     74     -17.1104      2.00000
     75     -17.0836      2.00000
     76     -17.0758      2.00000
     77     -17.0607      2.00000
     78     -17.0439      2.00000
     79     -17.0415      2.00000
     80     -17.0322      2.00000
     81     -17.0189      2.00000
     82     -17.0104      2.00000
     83     -17.0052      2.00000
     84     -16.9902      2.00000
     85     -16.9818      2.00000
     86     -16.9682      2.00000
     87     -16.9665      2.00000
     88     -16.9545      2.00000
     89     -16.9430      2.00000
     90     -16.9317      2.00000
     91     -16.9186      2.00000
     92     -16.9154      2.00000
     93     -16.8977      2.00000
     94     -16.8944      2.00000
     95     -16.8853      2.00000
     96     -16.8621      2.00000
     97     -16.8548      2.00000
     98     -16.8485      2.00000
     99     -16.8422      2.00000
    100     -16.8317      2.00000
    101     -16.8189      2.00000
    102     -16.8098      2.00000
    103     -16.8072      2.00000
    104     -16.7924      2.00000
    105     -16.7801      2.00000
    106     -16.7699      2.00000
    107     -16.7637      2.00000
    108     -16.7572      2.00000
    109     -16.7505      2.00000
    110     -16.7424      2.00000
    111     -16.7314      2.00000
    112     -16.7108      2.00000
    113     -16.7074      2.00000
    114     -16.7024      2.00000
    115     -16.6937      2.00000
    116     -16.6915      2.00000
    117     -16.6749      2.00000
    118     -16.6712      2.00000
    119     -16.6511      2.00000
    120     -16.6338      2.00000
    121     -16.6258      2.00000
    122     -16.6189      2.00000
    123     -16.5987      2.00000
    124     -16.5879      2.00000
    125     -16.5811      2.00000
    126     -16.5733      2.00000
    127     -16.5691      2.00000
    128     -16.5539      2.00000
    129     -16.5473      2.00000
    130     -16.5386      2.00000
    131     -16.5302      2.00000
    132     -16.4828      2.00000
    133     -16.4664      2.00000
    134     -16.4354      2.00000
    135     -16.4281      2.00000
    136     -16.4043      2.00000
    137     -16.3956      2.00000
    138     -16.3626      2.00000
    139     -16.3378      2.00000
    140     -15.8073      2.00000
    141     -15.7607      2.00000
    142     -15.7263      2.00000
    143     -15.6540      2.00000
    144     -15.5756      2.00000
    145     -15.5225      2.00000
    146     -15.5098      2.00000
    147     -15.4973      2.00000
    148     -15.4560      2.00000
    149     -15.4116      2.00000
    150     -15.3874      2.00000
    151     -15.3787      2.00000
    152     -15.3633      2.00000
    153     -15.3565      2.00000
    154     -15.3417      2.00000
    155     -15.3006      2.00000
    156     -15.2908      2.00000
    157     -15.2781      2.00000
    158     -15.2437      2.00000
    159     -15.2173      2.00000
    160     -15.2076      2.00000
    161     -15.2018      2.00000
    162     -15.1998      2.00000
    163     -15.1888      2.00000
    164     -15.1784      2.00000
    165     -15.1721      2.00000
    166     -15.1655      2.00000
    167     -15.1486      2.00000
    168     -15.1374      2.00000
    169     -15.1105      2.00000
    170     -15.0934      2.00000
    171     -15.0749      2.00000
    172     -15.0683      2.00000
    173     -15.0495      2.00000
    174     -15.0398      2.00000
    175     -15.0316      2.00000
    176     -15.0096      2.00000
    177     -14.9996      2.00000
    178     -14.9852      2.00000
    179     -14.9773      2.00000
    180     -14.9561      2.00000
    181     -14.9320      2.00000
    182     -14.9206      2.00000
    183     -14.9135      2.00000
    184     -14.8948      2.00000
    185     -14.8824      2.00000
    186     -14.8659      2.00000
    187     -14.8548      2.00000
    188     -14.8462      2.00000
    189     -14.8226      2.00000
    190     -14.8062      2.00000
    191     -14.7922      2.00000
    192     -14.7679      2.00000
    193     -14.7530      2.00000
    194     -14.7298      2.00000
    195     -14.7184      2.00000
    196     -14.5498      2.00000
    197     -14.5298      2.00000
    198     -14.4542      2.00000
    199      -6.5181      2.00000
    200      -5.4481      2.00000
    201      -5.3435      2.00000
    202      -5.2451      2.00000
    203      -5.0873      2.00000
    204      -5.0790      2.00000
    205      -4.9966      2.00000
    206      -4.9785      2.00000
    207      -4.9510      2.00000
    208      -4.9303      2.00000
    209      -4.8819      2.00000
    210      -4.8013      2.00000
    211      -4.7894      2.00000
    212      -4.7458      2.00000
    213      -4.7003      2.00000
    214      -4.6768      2.00000
    215      -4.6630      2.00000
    216      -4.6013      2.00000
    217      -4.5338      2.00000
    218      -3.7681      2.00000
    219      -3.4612      2.00000
    220      -3.3892      2.00000
    221      -3.2666      2.00000
    222      -3.2020      2.00000
    223      -3.1490      2.00000
    224      -3.1208      2.00000
    225      -3.1084      2.00000
    226      -3.0909      2.00000
    227      -3.0546      2.00000
    228      -3.0165      2.00000
    229      -2.9906      2.00000
    230      -2.9627      2.00000
    231      -2.9548      2.00000
    232      -2.9414      2.00000
    233      -2.9356      2.00000
    234      -2.9055      2.00000
    235      -2.8590      2.00000
    236      -2.8347      2.00000
    237      -2.7934      2.00000
    238      -2.7743      2.00000
    239      -2.7724      2.00000
    240      -2.7517      2.00000
    241      -2.7321      2.00000
    242      -2.7234      2.00000
    243      -2.7193      2.00000
    244      -2.7010      2.00000
    245      -2.6888      2.00000
    246      -2.6726      2.00000
    247      -2.6564      2.00000
    248      -2.6332      2.00000
    249      -2.6209      2.00000
    250      -2.5932      2.00000
    251      -2.5856      2.00000
    252      -2.5791      2.00000
    253      -2.5673      2.00000
    254      -2.5359      2.00000
    255      -2.5120      2.00000
    256      -2.4899      2.00000
    257      -2.4801      2.00000
    258      -2.4441      2.00000
    259      -2.4234      2.00000
    260      -2.4008      2.00000
    261      -2.3846      2.00000
    262      -2.3717      2.00000
    263      -2.3414      2.00000
    264      -2.3361      2.00000
    265      -2.2871      2.00000
    266      -2.2744      2.00000
    267      -2.2539      2.00000
    268      -2.2176      2.00000
    269      -2.2024      2.00000
    270      -2.1930      2.00000
    271      -2.1750      2.00000
    272      -2.1462      2.00000
    273      -2.1189      2.00000
    274      -2.0819      2.00000
    275      -2.0268      2.00000
    276      -1.9407      2.00000
    277      -1.6295      2.00000
    278      -1.5587      2.00000
    279      -1.2143      2.00000
    280      -1.1272      2.00000
    281      -1.0865      2.00000
    282      -1.0664      2.00000
    283      -0.9983      2.00000
    284      -0.9917      2.00000
    285      -0.9614      2.00000
    286      -0.8635      2.00000
    287      -0.8513      2.00000
    288      -0.8389      2.00000
    289      -0.8023      2.00000
    290      -0.7807      2.00000
    291      -0.7692      2.00000
    292      -0.7388      2.00000
    293      -0.7303      2.00000
    294      -0.7159      2.00000
    295      -0.6923      2.00000
    296      -0.6807      2.00000
    297      -0.6677      2.00000
    298      -0.6428      2.00000
    299      -0.6180      2.00000
    300      -0.6098      2.00000
    301      -0.5916      2.00000
    302      -0.5587      2.00000
    303      -0.5528      2.00000
    304      -0.5453      2.00000
    305      -0.5277      2.00000
    306      -0.4925      2.00000
    307      -0.4666      2.00000
    308      -0.4636      2.00000
    309      -0.4437      2.00000
    310      -0.4253      2.00000
    311      -0.3991      2.00000
    312      -0.3755      2.00000
    313      -0.3664      2.00000
    314      -0.3661      2.00000
    315      -0.3472      2.00000
    316      -0.3334      2.00000
    317      -0.3038      2.00000
    318      -0.3013      2.00000
    319      -0.2904      2.00000
    320      -0.2835      2.00000
    321      -0.2600      2.00000
    322      -0.2361      2.00000
    323      -0.2282      2.00000
    324      -0.2241      2.00000
    325      -0.2188      2.00000
    326      -0.1983      2.00000
    327      -0.1792      2.00000
    328      -0.1628      2.00000
    329      -0.1530      2.00000
    330      -0.1354      2.00000
    331      -0.1178      2.00000
    332      -0.1166      2.00000
    333      -0.0790      2.00000
    334      -0.0711      2.00000
    335      -0.0507      2.00000
    336      -0.0171      2.00000
    337       0.0060      2.00000
    338       0.0129      2.00000
    339       0.0333      2.00000
    340       0.0433      2.00000
    341       0.0648      2.00000
    342       0.0825      2.00000
    343       0.0882      2.00000
    344       0.1181      2.00000
    345       0.1508      2.00000
    346       0.1731      2.00000
    347       0.2039      2.00000
    348       0.2165      2.00000
    349       0.2327      2.00000
    350       0.2360      2.00000
    351       0.2599      2.00000
    352       0.2795      2.00000
    353       0.3058      2.00000
    354       0.3336      2.00000
    355       0.3464      2.00000
    356       0.3789      2.00000
    357       0.4128      2.00000
    358       0.4233      2.00000
    359       0.4632      2.00000
    360       0.4757      2.00000
    361       0.4884      2.00000
    362       0.5319      2.00000
    363       0.5488      2.00000
    364       0.5603      2.00000
    365       0.6530      2.00000
    366       0.6803      2.00000
    367       0.6908      2.00000
    368       0.7051      2.00000
    369       0.7208      2.00000
    370       0.7665      2.00000
    371       0.8327      2.00000
    372       0.8603      2.00000
    373       0.9108      2.00000
    374       0.9324      2.00000
    375       0.9768      2.00000
    376       1.0055      2.00000
    377       1.0432      2.00000
    378       1.0625      2.00000
    379       1.0729      2.00000
    380       1.0913      2.00000
    381       1.1042      2.00000
    382       1.1182      2.00000
    383       1.1583      2.00000
    384       1.1639      2.00000
    385       1.1953      2.00000
    386       1.2047      2.00000
    387       1.2227      2.00000
    388       1.2442      2.00000
    389       1.2541      2.00000
    390       1.2608      2.00000
    391       1.2743      2.00000
    392       1.2873      2.00000
    393       1.2899      2.00000
    394       1.3211      2.00000
    395       1.3367      2.00000
    396       1.3495      2.00000
    397       1.3688      2.00000
    398       1.3831      2.00000
    399       1.4007      2.00000
    400       1.4074      2.00000
    401       1.4174      2.00000
    402       1.4374      2.00000
    403       1.4457      2.00000
    404       1.4700      2.00000
    405       1.4756      2.00000
    406       1.4829      2.00000
    407       1.4938      2.00000
    408       1.5113      2.00000
    409       1.5150      2.00000
    410       1.5456      2.00000
    411       1.5525      2.00000
    412       1.5708      2.00000
    413       1.6015      2.00000
    414       1.6068      2.00000
    415       1.6151      2.00000
    416       1.6274      2.00000
    417       1.6435      2.00000
    418       1.6527      2.00000
    419       1.6956      2.00000
    420       1.7004      2.00000
    421       1.7159      2.00000
    422       1.7444      2.00000
    423       1.7677      2.00000
    424       1.7837      2.00000
    425       1.7978      2.00000
    426       1.8189      2.00000
    427       1.8344      2.00000
    428       1.8780      2.00000
    429       1.9342      2.00000
    430       1.9657      2.00000
    431       1.9921      2.00000
    432       2.0466      2.00000
    433       7.2688      0.00000
    434       7.9327      0.00000
    435       8.0061      0.00000
    436       8.0724      0.00000
    437       8.0775      0.00000
    438       8.1615      0.00000
    439       8.2258      0.00000
    440       8.3568      0.00000
    441       8.3898      0.00000
    442       8.4428      0.00000
    443       8.4638      0.00000
    444       8.5196      0.00000
    445       8.5667      0.00000
    446       8.5965      0.00000
    447       8.6070      0.00000
    448       8.6142      0.00000
    449       8.6510      0.00000
    450       8.6763      0.00000
    451       8.7115      0.00000
    452       8.7372      0.00000
    453       8.7748      0.00000
    454       8.7980      0.00000
    455       8.8198      0.00000
    456       8.8291      0.00000
    457       8.8635      0.00000
    458       8.8807      0.00000
    459       8.9017      0.00000
    460       8.9175      0.00000
    461       8.9429      0.00000
    462       8.9806      0.00000
    463       9.0002      0.00000
    464       9.0096      0.00000
    465       9.0239      0.00000
    466       9.0408      0.00000
    467       9.0723      0.00000
    468       9.0916      0.00000
    469       9.1018      0.00000
    470       9.1221      0.00000
    471       9.1489      0.00000
    472       9.1574      0.00000
    473       9.1832      0.00000
    474       9.2013      0.00000
    475       9.2084      0.00000
    476       9.2193      0.00000
    477       9.2283      0.00000
    478       9.2567      0.00000
    479       9.2602      0.00000
    480       9.2721      0.00000
    481       9.3012      0.00000
    482       9.3122      0.00000
    483       9.3229      0.00000
    484       9.3356      0.00000
    485       9.3644      0.00000
    486       9.3779      0.00000
    487       9.3941      0.00000
    488       9.4040      0.00000
    489       9.4117      0.00000
    490       9.4129      0.00000
    491       9.4323      0.00000
    492       9.4395      0.00000
    493       9.4640      0.00000
    494       9.4687      0.00000
    495       9.5038      0.00000
    496       9.5154      0.00000
    497       9.5266      0.00000
    498       9.5388      0.00000
    499       9.5549      0.00000
    500       9.5686      0.00000
    501       9.5759      0.00000
    502       9.6005      0.00000
    503       9.6053      0.00000
    504       9.6157      0.00000
    505       9.6213      0.00000
    506       9.6392      0.00000
    507       9.6505      0.00000
    508       9.6609      0.00000
    509       9.6730      0.00000
    510       9.6897      0.00000
    511       9.6990      0.00000
    512       9.7068      0.00000
    513       9.7111      0.00000
    514       9.7320      0.00000
    515       9.7690      0.00000
    516       9.7865      0.00000
    517       9.8049      0.00000
    518       9.8146      0.00000
    519       9.8331      0.00000
    520       9.8491      0.00000
    521       9.8517      0.00000
    522       9.8836      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4068      2.00000
      2     -36.2662      2.00000
      3     -36.2370      2.00000
      4     -36.1948      2.00000
      5     -36.1670      2.00000
      6     -36.1272      2.00000
      7     -36.1148      2.00000
      8     -35.9648      2.00000
      9     -35.9000      2.00000
     10     -35.8907      2.00000
     11     -35.8559      2.00000
     12     -35.8085      2.00000
     13     -35.7806      2.00000
     14     -35.7579      2.00000
     15     -35.7533      2.00000
     16     -35.7372      2.00000
     17     -35.7166      2.00000
     18     -35.7137      2.00000
     19     -35.6922      2.00000
     20     -35.6898      2.00000
     21     -35.6550      2.00000
     22     -35.5404      2.00000
     23     -35.5321      2.00000
     24     -35.5294      2.00000
     25     -35.5266      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4296      2.00000
     31     -18.9215      2.00000
     32     -18.6679      2.00000
     33     -18.5841      2.00000
     34     -18.4107      2.00000
     35     -18.3741      2.00000
     36     -18.3338      2.00000
     37     -18.3190      2.00000
     38     -18.2625      2.00000
     39     -18.2322      2.00000
     40     -18.2035      2.00000
     41     -18.1205      2.00000
     42     -18.1013      2.00000
     43     -18.0438      2.00000
     44     -18.0282      2.00000
     45     -18.0135      2.00000
     46     -17.9922      2.00000
     47     -17.9821      2.00000
     48     -17.9171      2.00000
     49     -17.8490      2.00000
     50     -17.6469      2.00000
     51     -17.6274      2.00000
     52     -17.5793      2.00000
     53     -17.5231      2.00000
     54     -17.4818      2.00000
     55     -17.4561      2.00000
     56     -17.4420      2.00000
     57     -17.4241      2.00000
     58     -17.3954      2.00000
     59     -17.3649      2.00000
     60     -17.3435      2.00000
     61     -17.3225      2.00000
     62     -17.3037      2.00000
     63     -17.2685      2.00000
     64     -17.2354      2.00000
     65     -17.2309      2.00000
     66     -17.2269      2.00000
     67     -17.2142      2.00000
     68     -17.1980      2.00000
     69     -17.1898      2.00000
     70     -17.1729      2.00000
     71     -17.1688      2.00000
     72     -17.1338      2.00000
     73     -17.1200      2.00000
     74     -17.1027      2.00000
     75     -17.0842      2.00000
     76     -17.0676      2.00000
     77     -17.0607      2.00000
     78     -17.0431      2.00000
     79     -17.0351      2.00000
     80     -17.0318      2.00000
     81     -17.0156      2.00000
     82     -17.0121      2.00000
     83     -17.0022      2.00000
     84     -16.9912      2.00000
     85     -16.9801      2.00000
     86     -16.9711      2.00000
     87     -16.9661      2.00000
     88     -16.9640      2.00000
     89     -16.9512      2.00000
     90     -16.9380      2.00000
     91     -16.9213      2.00000
     92     -16.9198      2.00000
     93     -16.8891      2.00000
     94     -16.8879      2.00000
     95     -16.8752      2.00000
     96     -16.8673      2.00000
     97     -16.8546      2.00000
     98     -16.8451      2.00000
     99     -16.8424      2.00000
    100     -16.8261      2.00000
    101     -16.8209      2.00000
    102     -16.8136      2.00000
    103     -16.7937      2.00000
    104     -16.7908      2.00000
    105     -16.7872      2.00000
    106     -16.7787      2.00000
    107     -16.7679      2.00000
    108     -16.7582      2.00000
    109     -16.7519      2.00000
    110     -16.7399      2.00000
    111     -16.7369      2.00000
    112     -16.7242      2.00000
    113     -16.7091      2.00000
    114     -16.6974      2.00000
    115     -16.6945      2.00000
    116     -16.6894      2.00000
    117     -16.6790      2.00000
    118     -16.6615      2.00000
    119     -16.6485      2.00000
    120     -16.6360      2.00000
    121     -16.6250      2.00000
    122     -16.6158      2.00000
    123     -16.5957      2.00000
    124     -16.5916      2.00000
    125     -16.5776      2.00000
    126     -16.5688      2.00000
    127     -16.5660      2.00000
    128     -16.5525      2.00000
    129     -16.5464      2.00000
    130     -16.5396      2.00000
    131     -16.5280      2.00000
    132     -16.4892      2.00000
    133     -16.4669      2.00000
    134     -16.4370      2.00000
    135     -16.4298      2.00000
    136     -16.4003      2.00000
    137     -16.3951      2.00000
    138     -16.3651      2.00000
    139     -16.3358      2.00000
    140     -15.8003      2.00000
    141     -15.7341      2.00000
    142     -15.7293      2.00000
    143     -15.6684      2.00000
    144     -15.5843      2.00000
    145     -15.5324      2.00000
    146     -15.5233      2.00000
    147     -15.5025      2.00000
    148     -15.4287      2.00000
    149     -15.4087      2.00000
    150     -15.3951      2.00000
    151     -15.3875      2.00000
    152     -15.3766      2.00000
    153     -15.3478      2.00000
    154     -15.3301      2.00000
    155     -15.3167      2.00000
    156     -15.2898      2.00000
    157     -15.2680      2.00000
    158     -15.2407      2.00000
    159     -15.2208      2.00000
    160     -15.2195      2.00000
    161     -15.1949      2.00000
    162     -15.1946      2.00000
    163     -15.1806      2.00000
    164     -15.1783      2.00000
    165     -15.1726      2.00000
    166     -15.1654      2.00000
    167     -15.1571      2.00000
    168     -15.1359      2.00000
    169     -15.1100      2.00000
    170     -15.0969      2.00000
    171     -15.0788      2.00000
    172     -15.0670      2.00000
    173     -15.0483      2.00000
    174     -15.0406      2.00000
    175     -15.0252      2.00000
    176     -15.0038      2.00000
    177     -14.9978      2.00000
    178     -14.9887      2.00000
    179     -14.9738      2.00000
    180     -14.9565      2.00000
    181     -14.9340      2.00000
    182     -14.9234      2.00000
    183     -14.9086      2.00000
    184     -14.8946      2.00000
    185     -14.8889      2.00000
    186     -14.8657      2.00000
    187     -14.8539      2.00000
    188     -14.8405      2.00000
    189     -14.8276      2.00000
    190     -14.8082      2.00000
    191     -14.7883      2.00000
    192     -14.7647      2.00000
    193     -14.7575      2.00000
    194     -14.7298      2.00000
    195     -14.7183      2.00000
    196     -14.5503      2.00000
    197     -14.5296      2.00000
    198     -14.4542      2.00000
    199      -6.5170      2.00000
    200      -5.4329      2.00000
    201      -5.3205      2.00000
    202      -5.2970      2.00000
    203      -5.0916      2.00000
    204      -5.0730      2.00000
    205      -4.9931      2.00000
    206      -4.9605      2.00000
    207      -4.9560      2.00000
    208      -4.9328      2.00000
    209      -4.8807      2.00000
    210      -4.7996      2.00000
    211      -4.7896      2.00000
    212      -4.7479      2.00000
    213      -4.6999      2.00000
    214      -4.6734      2.00000
    215      -4.6655      2.00000
    216      -4.6032      2.00000
    217      -4.5345      2.00000
    218      -3.6972      2.00000
    219      -3.5054      2.00000
    220      -3.3965      2.00000
    221      -3.2743      2.00000
    222      -3.2459      2.00000
    223      -3.1771      2.00000
    224      -3.1409      2.00000
    225      -3.0897      2.00000
    226      -3.0753      2.00000
    227      -3.0433      2.00000
    228      -3.0095      2.00000
    229      -2.9830      2.00000
    230      -2.9816      2.00000
    231      -2.9649      2.00000
    232      -2.9568      2.00000
    233      -2.9148      2.00000
    234      -2.8969      2.00000
    235      -2.8669      2.00000
    236      -2.8262      2.00000
    237      -2.8014      2.00000
    238      -2.7918      2.00000
    239      -2.7656      2.00000
    240      -2.7345      2.00000
    241      -2.7265      2.00000
    242      -2.7237      2.00000
    243      -2.7175      2.00000
    244      -2.7017      2.00000
    245      -2.6946      2.00000
    246      -2.6841      2.00000
    247      -2.6524      2.00000
    248      -2.6426      2.00000
    249      -2.6192      2.00000
    250      -2.5906      2.00000
    251      -2.5884      2.00000
    252      -2.5624      2.00000
    253      -2.5555      2.00000
    254      -2.5390      2.00000
    255      -2.5125      2.00000
    256      -2.4955      2.00000
    257      -2.4746      2.00000
    258      -2.4432      2.00000
    259      -2.4271      2.00000
    260      -2.3897      2.00000
    261      -2.3851      2.00000
    262      -2.3735      2.00000
    263      -2.3394      2.00000
    264      -2.3306      2.00000
    265      -2.3010      2.00000
    266      -2.2792      2.00000
    267      -2.2434      2.00000
    268      -2.2154      2.00000
    269      -2.2037      2.00000
    270      -2.1793      2.00000
    271      -2.1748      2.00000
    272      -2.1417      2.00000
    273      -2.1213      2.00000
    274      -2.0843      2.00000
    275      -2.0252      2.00000
    276      -1.9417      2.00000
    277      -1.6294      2.00000
    278      -1.5178      2.00000
    279      -1.2152      2.00000
    280      -1.1581      2.00000
    281      -1.0988      2.00000
    282      -1.0796      2.00000
    283      -0.9978      2.00000
    284      -0.9796      2.00000
    285      -0.9467      2.00000
    286      -0.8862      2.00000
    287      -0.8541      2.00000
    288      -0.8377      2.00000
    289      -0.7978      2.00000
    290      -0.7869      2.00000
    291      -0.7610      2.00000
    292      -0.7389      2.00000
    293      -0.7309      2.00000
    294      -0.7255      2.00000
    295      -0.6884      2.00000
    296      -0.6713      2.00000
    297      -0.6568      2.00000
    298      -0.6482      2.00000
    299      -0.6310      2.00000
    300      -0.6195      2.00000
    301      -0.5945      2.00000
    302      -0.5630      2.00000
    303      -0.5484      2.00000
    304      -0.5409      2.00000
    305      -0.5343      2.00000
    306      -0.4938      2.00000
    307      -0.4777      2.00000
    308      -0.4551      2.00000
    309      -0.4494      2.00000
    310      -0.4221      2.00000
    311      -0.3903      2.00000
    312      -0.3892      2.00000
    313      -0.3797      2.00000
    314      -0.3614      2.00000
    315      -0.3387      2.00000
    316      -0.3218      2.00000
    317      -0.3076      2.00000
    318      -0.2980      2.00000
    319      -0.2849      2.00000
    320      -0.2736      2.00000
    321      -0.2653      2.00000
    322      -0.2449      2.00000
    323      -0.2333      2.00000
    324      -0.2258      2.00000
    325      -0.2084      2.00000
    326      -0.2060      2.00000
    327      -0.1762      2.00000
    328      -0.1570      2.00000
    329      -0.1512      2.00000
    330      -0.1390      2.00000
    331      -0.1151      2.00000
    332      -0.1076      2.00000
    333      -0.0806      2.00000
    334      -0.0683      2.00000
    335      -0.0377      2.00000
    336      -0.0121      2.00000
    337      -0.0038      2.00000
    338       0.0141      2.00000
    339       0.0270      2.00000
    340       0.0473      2.00000
    341       0.0664      2.00000
    342       0.0739      2.00000
    343       0.0759      2.00000
    344       0.1378      2.00000
    345       0.1573      2.00000
    346       0.1625      2.00000
    347       0.2000      2.00000
    348       0.2122      2.00000
    349       0.2290      2.00000
    350       0.2469      2.00000
    351       0.2549      2.00000
    352       0.2785      2.00000
    353       0.3095      2.00000
    354       0.3352      2.00000
    355       0.3404      2.00000
    356       0.3866      2.00000
    357       0.4063      2.00000
    358       0.4309      2.00000
    359       0.4502      2.00000
    360       0.4820      2.00000
    361       0.4907      2.00000
    362       0.5180      2.00000
    363       0.5509      2.00000
    364       0.5615      2.00000
    365       0.6489      2.00000
    366       0.6826      2.00000
    367       0.6965      2.00000
    368       0.7119      2.00000
    369       0.7253      2.00000
    370       0.7705      2.00000
    371       0.8527      2.00000
    372       0.8749      2.00000
    373       0.9144      2.00000
    374       0.9416      2.00000
    375       0.9688      2.00000
    376       1.0009      2.00000
    377       1.0312      2.00000
    378       1.0501      2.00000
    379       1.0662      2.00000
    380       1.0968      2.00000
    381       1.1106      2.00000
    382       1.1287      2.00000
    383       1.1485      2.00000
    384       1.1587      2.00000
    385       1.1778      2.00000
    386       1.2109      2.00000
    387       1.2279      2.00000
    388       1.2451      2.00000
    389       1.2495      2.00000
    390       1.2574      2.00000
    391       1.2695      2.00000
    392       1.2892      2.00000
    393       1.3039      2.00000
    394       1.3323      2.00000
    395       1.3348      2.00000
    396       1.3466      2.00000
    397       1.3743      2.00000
    398       1.3821      2.00000
    399       1.3973      2.00000
    400       1.4115      2.00000
    401       1.4180      2.00000
    402       1.4348      2.00000
    403       1.4427      2.00000
    404       1.4556      2.00000
    405       1.4687      2.00000
    406       1.4837      2.00000
    407       1.4939      2.00000
    408       1.5045      2.00000
    409       1.5198      2.00000
    410       1.5317      2.00000
    411       1.5558      2.00000
    412       1.5805      2.00000
    413       1.5898      2.00000
    414       1.6140      2.00000
    415       1.6183      2.00000
    416       1.6252      2.00000
    417       1.6422      2.00000
    418       1.6681      2.00000
    419       1.6880      2.00000
    420       1.7073      2.00000
    421       1.7224      2.00000
    422       1.7463      2.00000
    423       1.7601      2.00000
    424       1.7874      2.00000
    425       1.8043      2.00000
    426       1.8186      2.00000
    427       1.8337      2.00000
    428       1.8784      2.00000
    429       1.9321      2.00000
    430       1.9670      2.00000
    431       1.9923      2.00000
    432       2.0451      2.00000
    433       7.2791      0.00000
    434       7.8711      0.00000
    435       8.0185      0.00000
    436       8.0799      0.00000
    437       8.1073      0.00000
    438       8.1253      0.00000
    439       8.2782      0.00000
    440       8.3700      0.00000
    441       8.3739      0.00000
    442       8.4420      0.00000
    443       8.4651      0.00000
    444       8.5061      0.00000
    445       8.5263      0.00000
    446       8.5748      0.00000
    447       8.6237      0.00000
    448       8.6440      0.00000
    449       8.6686      0.00000
    450       8.7006      0.00000
    451       8.7466      0.00000
    452       8.7474      0.00000
    453       8.7567      0.00000
    454       8.7906      0.00000
    455       8.8202      0.00000
    456       8.8422      0.00000
    457       8.8815      0.00000
    458       8.8924      0.00000
    459       8.9094      0.00000
    460       8.9265      0.00000
    461       8.9407      0.00000
    462       8.9481      0.00000
    463       8.9775      0.00000
    464       9.0110      0.00000
    465       9.0328      0.00000
    466       9.0375      0.00000
    467       9.0632      0.00000
    468       9.0839      0.00000
    469       9.0993      0.00000
    470       9.1116      0.00000
    471       9.1359      0.00000
    472       9.1476      0.00000
    473       9.1622      0.00000
    474       9.1767      0.00000
    475       9.1947      0.00000
    476       9.2139      0.00000
    477       9.2265      0.00000
    478       9.2399      0.00000
    479       9.2679      0.00000
    480       9.2805      0.00000
    481       9.2982      0.00000
    482       9.3160      0.00000
    483       9.3244      0.00000
    484       9.3388      0.00000
    485       9.3564      0.00000
    486       9.3667      0.00000
    487       9.3752      0.00000
    488       9.3795      0.00000
    489       9.4028      0.00000
    490       9.4229      0.00000
    491       9.4397      0.00000
    492       9.4480      0.00000
    493       9.4573      0.00000
    494       9.4908      0.00000
    495       9.5099      0.00000
    496       9.5162      0.00000
    497       9.5315      0.00000
    498       9.5484      0.00000
    499       9.5544      0.00000
    500       9.5600      0.00000
    501       9.5779      0.00000
    502       9.5947      0.00000
    503       9.6007      0.00000
    504       9.6051      0.00000
    505       9.6259      0.00000
    506       9.6367      0.00000
    507       9.6473      0.00000
    508       9.6523      0.00000
    509       9.6772      0.00000
    510       9.6899      0.00000
    511       9.6981      0.00000
    512       9.7180      0.00000
    513       9.7193      0.00000
    514       9.7453      0.00000
    515       9.7525      0.00000
    516       9.7614      0.00000
    517       9.8105      0.00000
    518       9.8275      0.00000
    519       9.8418      0.00000
    520       9.8534      0.00000
    521       9.8632      0.00000
    522       9.8797      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4068      2.00000
      2     -36.2662      2.00000
      3     -36.2370      2.00000
      4     -36.1948      2.00000
      5     -36.1670      2.00000
      6     -36.1272      2.00000
      7     -36.1148      2.00000
      8     -35.9648      2.00000
      9     -35.9000      2.00000
     10     -35.8907      2.00000
     11     -35.8559      2.00000
     12     -35.8085      2.00000
     13     -35.7806      2.00000
     14     -35.7579      2.00000
     15     -35.7533      2.00000
     16     -35.7372      2.00000
     17     -35.7166      2.00000
     18     -35.7137      2.00000
     19     -35.6922      2.00000
     20     -35.6898      2.00000
     21     -35.6550      2.00000
     22     -35.5404      2.00000
     23     -35.5321      2.00000
     24     -35.5294      2.00000
     25     -35.5266      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4296      2.00000
     31     -18.9095      2.00000
     32     -18.6641      2.00000
     33     -18.5998      2.00000
     34     -18.4162      2.00000
     35     -18.3807      2.00000
     36     -18.3441      2.00000
     37     -18.2908      2.00000
     38     -18.2802      2.00000
     39     -18.2289      2.00000
     40     -18.2103      2.00000
     41     -18.1201      2.00000
     42     -18.0991      2.00000
     43     -18.0369      2.00000
     44     -18.0350      2.00000
     45     -18.0178      2.00000
     46     -17.9998      2.00000
     47     -17.9797      2.00000
     48     -17.9100      2.00000
     49     -17.8497      2.00000
     50     -17.6741      2.00000
     51     -17.5810      2.00000
     52     -17.5481      2.00000
     53     -17.5240      2.00000
     54     -17.5082      2.00000
     55     -17.4728      2.00000
     56     -17.4269      2.00000
     57     -17.4034      2.00000
     58     -17.3847      2.00000
     59     -17.3561      2.00000
     60     -17.3420      2.00000
     61     -17.3345      2.00000
     62     -17.3122      2.00000
     63     -17.2918      2.00000
     64     -17.2430      2.00000
     65     -17.2219      2.00000
     66     -17.2161      2.00000
     67     -17.2111      2.00000
     68     -17.1932      2.00000
     69     -17.1807      2.00000
     70     -17.1799      2.00000
     71     -17.1665      2.00000
     72     -17.1432      2.00000
     73     -17.1306      2.00000
     74     -17.1121      2.00000
     75     -17.0925      2.00000
     76     -17.0796      2.00000
     77     -17.0642      2.00000
     78     -17.0432      2.00000
     79     -17.0360      2.00000
     80     -17.0254      2.00000
     81     -17.0186      2.00000
     82     -17.0111      2.00000
     83     -16.9984      2.00000
     84     -16.9844      2.00000
     85     -16.9754      2.00000
     86     -16.9679      2.00000
     87     -16.9579      2.00000
     88     -16.9541      2.00000
     89     -16.9505      2.00000
     90     -16.9360      2.00000
     91     -16.9226      2.00000
     92     -16.9199      2.00000
     93     -16.9017      2.00000
     94     -16.8955      2.00000
     95     -16.8855      2.00000
     96     -16.8672      2.00000
     97     -16.8610      2.00000
     98     -16.8478      2.00000
     99     -16.8367      2.00000
    100     -16.8275      2.00000
    101     -16.8198      2.00000
    102     -16.8100      2.00000
    103     -16.7931      2.00000
    104     -16.7840      2.00000
    105     -16.7829      2.00000
    106     -16.7759      2.00000
    107     -16.7672      2.00000
    108     -16.7654      2.00000
    109     -16.7433      2.00000
    110     -16.7368      2.00000
    111     -16.7288      2.00000
    112     -16.7231      2.00000
    113     -16.7086      2.00000
    114     -16.7002      2.00000
    115     -16.6979      2.00000
    116     -16.6826      2.00000
    117     -16.6744      2.00000
    118     -16.6721      2.00000
    119     -16.6509      2.00000
    120     -16.6409      2.00000
    121     -16.6224      2.00000
    122     -16.6160      2.00000
    123     -16.5980      2.00000
    124     -16.5903      2.00000
    125     -16.5838      2.00000
    126     -16.5711      2.00000
    127     -16.5649      2.00000
    128     -16.5522      2.00000
    129     -16.5435      2.00000
    130     -16.5417      2.00000
    131     -16.5306      2.00000
    132     -16.4855      2.00000
    133     -16.4667      2.00000
    134     -16.4330      2.00000
    135     -16.4304      2.00000
    136     -16.3991      2.00000
    137     -16.3978      2.00000
    138     -16.3654      2.00000
    139     -16.3355      2.00000
    140     -15.8202      2.00000
    141     -15.7308      2.00000
    142     -15.7140      2.00000
    143     -15.6587      2.00000
    144     -15.5886      2.00000
    145     -15.5322      2.00000
    146     -15.5237      2.00000
    147     -15.4859      2.00000
    148     -15.4505      2.00000
    149     -15.4106      2.00000
    150     -15.4047      2.00000
    151     -15.3827      2.00000
    152     -15.3548      2.00000
    153     -15.3396      2.00000
    154     -15.3327      2.00000
    155     -15.3216      2.00000
    156     -15.2933      2.00000
    157     -15.2757      2.00000
    158     -15.2403      2.00000
    159     -15.2194      2.00000
    160     -15.2087      2.00000
    161     -15.2080      2.00000
    162     -15.1950      2.00000
    163     -15.1905      2.00000
    164     -15.1723      2.00000
    165     -15.1700      2.00000
    166     -15.1663      2.00000
    167     -15.1605      2.00000
    168     -15.1313      2.00000
    169     -15.1063      2.00000
    170     -15.0937      2.00000
    171     -15.0816      2.00000
    172     -15.0704      2.00000
    173     -15.0462      2.00000
    174     -15.0424      2.00000
    175     -15.0265      2.00000
    176     -15.0071      2.00000
    177     -14.9963      2.00000
    178     -14.9840      2.00000
    179     -14.9783      2.00000
    180     -14.9570      2.00000
    181     -14.9347      2.00000
    182     -14.9201      2.00000
    183     -14.9126      2.00000
    184     -14.8904      2.00000
    185     -14.8870      2.00000
    186     -14.8639      2.00000
    187     -14.8567      2.00000
    188     -14.8435      2.00000
    189     -14.8228      2.00000
    190     -14.8117      2.00000
    191     -14.7911      2.00000
    192     -14.7661      2.00000
    193     -14.7559      2.00000
    194     -14.7295      2.00000
    195     -14.7200      2.00000
    196     -14.5497      2.00000
    197     -14.5291      2.00000
    198     -14.4546      2.00000
    199      -6.5141      2.00000
    200      -5.4380      2.00000
    201      -5.3611      2.00000
    202      -5.2437      2.00000
    203      -5.0852      2.00000
    204      -5.0786      2.00000
    205      -4.9887      2.00000
    206      -4.9676      2.00000
    207      -4.9635      2.00000
    208      -4.9336      2.00000
    209      -4.8778      2.00000
    210      -4.7976      2.00000
    211      -4.7901      2.00000
    212      -4.7502      2.00000
    213      -4.7077      2.00000
    214      -4.6744      2.00000
    215      -4.6595      2.00000
    216      -4.5990      2.00000
    217      -4.5351      2.00000
    218      -3.6948      2.00000
    219      -3.4630      2.00000
    220      -3.3948      2.00000
    221      -3.2726      2.00000
    222      -3.2422      2.00000
    223      -3.1510      2.00000
    224      -3.1112      2.00000
    225      -3.0953      2.00000
    226      -3.0788      2.00000
    227      -3.0672      2.00000
    228      -3.0171      2.00000
    229      -2.9985      2.00000
    230      -2.9795      2.00000
    231      -2.9578      2.00000
    232      -2.9428      2.00000
    233      -2.9197      2.00000
    234      -2.9000      2.00000
    235      -2.8639      2.00000
    236      -2.8319      2.00000
    237      -2.8163      2.00000
    238      -2.7920      2.00000
    239      -2.7669      2.00000
    240      -2.7502      2.00000
    241      -2.7427      2.00000
    242      -2.7368      2.00000
    243      -2.7207      2.00000
    244      -2.7037      2.00000
    245      -2.6945      2.00000
    246      -2.6658      2.00000
    247      -2.6625      2.00000
    248      -2.6325      2.00000
    249      -2.6189      2.00000
    250      -2.5930      2.00000
    251      -2.5753      2.00000
    252      -2.5725      2.00000
    253      -2.5557      2.00000
    254      -2.5534      2.00000
    255      -2.5099      2.00000
    256      -2.4949      2.00000
    257      -2.4743      2.00000
    258      -2.4409      2.00000
    259      -2.4113      2.00000
    260      -2.3965      2.00000
    261      -2.3952      2.00000
    262      -2.3775      2.00000
    263      -2.3424      2.00000
    264      -2.3329      2.00000
    265      -2.3028      2.00000
    266      -2.2796      2.00000
    267      -2.2563      2.00000
    268      -2.2229      2.00000
    269      -2.2037      2.00000
    270      -2.1868      2.00000
    271      -2.1792      2.00000
    272      -2.1456      2.00000
    273      -2.1196      2.00000
    274      -2.0788      2.00000
    275      -2.0182      2.00000
    276      -1.9415      2.00000
    277      -1.6312      2.00000
    278      -1.5780      2.00000
    279      -1.2240      2.00000
    280      -1.1338      2.00000
    281      -1.0742      2.00000
    282      -1.0384      2.00000
    283      -1.0003      2.00000
    284      -0.9737      2.00000
    285      -0.9544      2.00000
    286      -0.8864      2.00000
    287      -0.8685      2.00000
    288      -0.8148      2.00000
    289      -0.8105      2.00000
    290      -0.7841      2.00000
    291      -0.7665      2.00000
    292      -0.7585      2.00000
    293      -0.7201      2.00000
    294      -0.7107      2.00000
    295      -0.6993      2.00000
    296      -0.6847      2.00000
    297      -0.6739      2.00000
    298      -0.6470      2.00000
    299      -0.6300      2.00000
    300      -0.6209      2.00000
    301      -0.6103      2.00000
    302      -0.5573      2.00000
    303      -0.5463      2.00000
    304      -0.5385      2.00000
    305      -0.5232      2.00000
    306      -0.4918      2.00000
    307      -0.4669      2.00000
    308      -0.4540      2.00000
    309      -0.4379      2.00000
    310      -0.4267      2.00000
    311      -0.3827      2.00000
    312      -0.3770      2.00000
    313      -0.3723      2.00000
    314      -0.3526      2.00000
    315      -0.3440      2.00000
    316      -0.3168      2.00000
    317      -0.3091      2.00000
    318      -0.2986      2.00000
    319      -0.2883      2.00000
    320      -0.2784      2.00000
    321      -0.2661      2.00000
    322      -0.2415      2.00000
    323      -0.2315      2.00000
    324      -0.2213      2.00000
    325      -0.2105      2.00000
    326      -0.2050      2.00000
    327      -0.1805      2.00000
    328      -0.1674      2.00000
    329      -0.1407      2.00000
    330      -0.1282      2.00000
    331      -0.1233      2.00000
    332      -0.1179      2.00000
    333      -0.0886      2.00000
    334      -0.0675      2.00000
    335      -0.0521      2.00000
    336      -0.0139      2.00000
    337       0.0072      2.00000
    338       0.0133      2.00000
    339       0.0332      2.00000
    340       0.0461      2.00000
    341       0.0726      2.00000
    342       0.0854      2.00000
    343       0.0912      2.00000
    344       0.1248      2.00000
    345       0.1556      2.00000
    346       0.1723      2.00000
    347       0.1980      2.00000
    348       0.2153      2.00000
    349       0.2228      2.00000
    350       0.2460      2.00000
    351       0.2521      2.00000
    352       0.2802      2.00000
    353       0.3057      2.00000
    354       0.3364      2.00000
    355       0.3506      2.00000
    356       0.3838      2.00000
    357       0.4086      2.00000
    358       0.4233      2.00000
    359       0.4527      2.00000
    360       0.4779      2.00000
    361       0.4941      2.00000
    362       0.5261      2.00000
    363       0.5512      2.00000
    364       0.5556      2.00000
    365       0.6505      2.00000
    366       0.6683      2.00000
    367       0.6802      2.00000
    368       0.7077      2.00000
    369       0.7237      2.00000
    370       0.8344      2.00000
    371       0.8549      2.00000
    372       0.8718      2.00000
    373       0.9182      2.00000
    374       0.9390      2.00000
    375       0.9586      2.00000
    376       1.0011      2.00000
    377       1.0215      2.00000
    378       1.0442      2.00000
    379       1.0528      2.00000
    380       1.0827      2.00000
    381       1.0929      2.00000
    382       1.1060      2.00000
    383       1.1525      2.00000
    384       1.1738      2.00000
    385       1.1991      2.00000
    386       1.2144      2.00000
    387       1.2250      2.00000
    388       1.2439      2.00000
    389       1.2510      2.00000
    390       1.2599      2.00000
    391       1.2709      2.00000
    392       1.2838      2.00000
    393       1.2995      2.00000
    394       1.3293      2.00000
    395       1.3405      2.00000
    396       1.3474      2.00000
    397       1.3721      2.00000
    398       1.3931      2.00000
    399       1.3985      2.00000
    400       1.4093      2.00000
    401       1.4189      2.00000
    402       1.4302      2.00000
    403       1.4350      2.00000
    404       1.4646      2.00000
    405       1.4732      2.00000
    406       1.4805      2.00000
    407       1.5095      2.00000
    408       1.5124      2.00000
    409       1.5236      2.00000
    410       1.5373      2.00000
    411       1.5571      2.00000
    412       1.5727      2.00000
    413       1.5983      2.00000
    414       1.6089      2.00000
    415       1.6154      2.00000
    416       1.6237      2.00000
    417       1.6469      2.00000
    418       1.6612      2.00000
    419       1.6927      2.00000
    420       1.7029      2.00000
    421       1.7141      2.00000
    422       1.7361      2.00000
    423       1.7663      2.00000
    424       1.7816      2.00000
    425       1.8036      2.00000
    426       1.8178      2.00000
    427       1.8385      2.00000
    428       1.8748      2.00000
    429       1.9347      2.00000
    430       1.9678      2.00000
    431       1.9919      2.00000
    432       2.0448      2.00000
    433       7.2217      0.00000
    434       7.9322      0.00000
    435       7.9931      0.00000
    436       8.0650      0.00000
    437       8.0927      0.00000
    438       8.1363      0.00000
    439       8.2697      0.00000
    440       8.3315      0.00000
    441       8.3932      0.00000
    442       8.4692      0.00000
    443       8.4903      0.00000
    444       8.5187      0.00000
    445       8.5653      0.00000
    446       8.5961      0.00000
    447       8.6057      0.00000
    448       8.6253      0.00000
    449       8.6623      0.00000
    450       8.6889      0.00000
    451       8.7111      0.00000
    452       8.7335      0.00000
    453       8.7540      0.00000
    454       8.8055      0.00000
    455       8.8208      0.00000
    456       8.8479      0.00000
    457       8.8540      0.00000
    458       8.8819      0.00000
    459       8.8949      0.00000
    460       8.9433      0.00000
    461       8.9652      0.00000
    462       8.9774      0.00000
    463       8.9992      0.00000
    464       9.0140      0.00000
    465       9.0275      0.00000
    466       9.0470      0.00000
    467       9.0526      0.00000
    468       9.0909      0.00000
    469       9.1048      0.00000
    470       9.1299      0.00000
    471       9.1421      0.00000
    472       9.1592      0.00000
    473       9.1877      0.00000
    474       9.1931      0.00000
    475       9.2170      0.00000
    476       9.2233      0.00000
    477       9.2315      0.00000
    478       9.2414      0.00000
    479       9.2459      0.00000
    480       9.2683      0.00000
    481       9.2884      0.00000
    482       9.3004      0.00000
    483       9.3288      0.00000
    484       9.3440      0.00000
    485       9.3611      0.00000
    486       9.3640      0.00000
    487       9.3670      0.00000
    488       9.3950      0.00000
    489       9.3995      0.00000
    490       9.4122      0.00000
    491       9.4195      0.00000
    492       9.4318      0.00000
    493       9.4687      0.00000
    494       9.4734      0.00000
    495       9.5006      0.00000
    496       9.5209      0.00000
    497       9.5401      0.00000
    498       9.5427      0.00000
    499       9.5674      0.00000
    500       9.5748      0.00000
    501       9.5840      0.00000
    502       9.5916      0.00000
    503       9.6022      0.00000
    504       9.6137      0.00000
    505       9.6294      0.00000
    506       9.6469      0.00000
    507       9.6567      0.00000
    508       9.6707      0.00000
    509       9.6881      0.00000
    510       9.6998      0.00000
    511       9.7046      0.00000
    512       9.7146      0.00000
    513       9.7239      0.00000
    514       9.7452      0.00000
    515       9.7564      0.00000
    516       9.7844      0.00000
    517       9.8030      0.00000
    518       9.8089      0.00000
    519       9.8284      0.00000
    520       9.8476      0.00000
    521       9.8655      0.00000
    522       9.8696      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.036
  0.082  -0.105  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.036  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.35: real time    1.36
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.36762-16761.39917-15830.73967    16.41390    -7.23546   -55.21603
  Hartree  5564.31721  5658.52395  6095.38940     9.21498     4.05721   -25.52499
  E(xc)   -4054.00359 -4053.31316 -4048.99711     0.15081    -0.25365    -0.12801
  Local   -1895.55521 -2159.54137 -3458.74055   -20.47934    -5.71520    74.16761
  n-local -2183.64083 -2183.11734 -2199.98249     0.69125     0.98412    -0.64766
  augment  1164.21406  1163.27686  1164.72652    -0.45561     0.41152     0.52805
  Kinetic 15140.52766 15121.23409 15065.66407    -9.26890     6.74197     6.60100
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.60484   -50.43267   -48.77635    -3.73290    -1.00948    -0.22003
  in kB     -47.52936   -49.31674   -47.69708    -3.65030    -0.98715    -0.21516
  external pressure =      -48.18 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.362E+01 0.100E+03   -.113E+03 0.601E+01 -.127E+03   0.178E+02 -.964E+01 0.266E+02   0.174E-03 0.113E-03 0.474E-04
   0.971E+02 0.290E+01 0.995E+02   -.117E+03 0.485E+01 -.126E+03   0.203E+02 -.775E+01 0.264E+02   -.884E-03 -.540E-03 0.101E-02
   0.106E+03 0.801E+01 0.898E+02   -.124E+03 0.213E+01 -.115E+03   0.178E+02 -.101E+02 0.257E+02   0.771E-03 0.215E-03 -.767E-03
   -.884E+02 0.442E+01 -.967E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   -.161E-03 0.244E-03 0.709E-03
   -.112E+03 0.391E+01 -.106E+03   0.131E+03 -.131E+02 0.133E+03   -.189E+02 0.918E+01 -.275E+02   -.120E-02 -.870E-03 -.631E-03
   -.895E+02 -.143E+01 -.100E+03   0.106E+03 -.911E+01 0.128E+03   -.169E+02 0.105E+02 -.275E+02   -.227E-03 0.810E-04 0.178E-03
   -.502E+02 0.787E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.868E+00 0.199E+02 0.265E+02   0.113E-03 0.210E-04 0.716E-04
   -.557E+02 0.763E+02 0.100E+03   0.596E+02 -.970E+02 -.127E+03   -.395E+01 0.207E+02 0.270E+02   0.642E-03 -.195E-03 0.750E-03
   -.620E+02 0.897E+02 0.844E+02   0.623E+02 -.110E+03 -.109E+03   -.239E+00 0.202E+02 0.249E+02   -.107E-03 -.693E-04 -.832E-03
   0.401E+02 -.731E+02 -.977E+02   -.388E+02 0.927E+02 0.124E+03   -.128E+01 -.196E+02 -.265E+02   0.943E-03 -.788E-04 0.633E-03
   0.677E+02 -.874E+02 -.105E+03   -.704E+02 0.108E+03 0.132E+03   0.265E+01 -.206E+02 -.275E+02   0.125E-02 -.218E-03 -.505E-03
   0.452E+02 -.748E+02 -.101E+03   -.446E+02 0.945E+02 0.128E+03   -.509E+00 -.197E+02 -.274E+02   0.413E-03 0.240E-04 0.248E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.990E+01 0.269E+02   0.539E-04 0.472E-03 0.202E-03
   -.357E+02 -.828E+02 0.988E+02   0.525E+02 0.919E+02 -.127E+03   -.168E+02 -.913E+01 0.278E+02   0.103E-03 0.393E-03 0.473E-03
   -.435E+02 -.923E+02 0.104E+03   0.604E+02 0.101E+03 -.130E+03   -.170E+02 -.872E+01 0.262E+02   0.384E-04 0.126E-02 -.423E-03
   0.401E+02 0.688E+02 -.105E+03   -.571E+02 -.764E+02 0.133E+03   0.170E+02 0.757E+01 -.273E+02   0.365E-03 0.382E-03 0.684E-03
   0.547E+02 0.688E+02 -.102E+03   -.728E+02 -.764E+02 0.131E+03   0.180E+02 0.765E+01 -.283E+02   -.107E-02 -.354E-02 -.115E-02
   0.413E+02 0.765E+02 -.101E+03   -.586E+02 -.853E+02 0.129E+03   0.173E+02 0.880E+01 -.279E+02   0.115E-03 -.184E-03 0.677E-04
   -.913E+02 -.491E+01 0.101E+03   0.109E+03 -.432E+01 -.128E+03   -.172E+02 0.922E+01 0.273E+02   0.276E-03 0.279E-03 0.643E-03
   -.998E+02 -.399E+00 0.985E+02   0.116E+03 -.917E+01 -.127E+03   -.164E+02 0.957E+01 0.288E+02   -.410E-03 -.415E-03 -.121E-03
   -.916E+02 -.615E+00 0.103E+03   0.109E+03 -.903E+01 -.130E+03   -.169E+02 0.964E+01 0.264E+02   0.126E-03 0.571E-04 0.917E-04
   0.855E+02 0.558E+00 -.102E+03   -.102E+03 0.998E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.159E-04 0.236E-03 0.254E-03
   0.876E+02 0.567E+00 -.901E+02   -.102E+03 0.103E+02 0.117E+03   0.148E+02 -.108E+02 -.274E+02   0.713E-03 0.661E-03 -.390E-04
   0.849E+02 0.570E+01 -.101E+03   -.101E+03 0.421E+01 0.129E+03   0.163E+02 -.992E+01 -.281E+02   -.853E-04 0.513E-03 -.554E-04
   0.518E+02 -.785E+02 0.100E+03   -.518E+02 0.985E+02 -.128E+03   0.836E-01 -.200E+02 0.272E+02   0.348E-03 -.273E-04 0.311E-03
   0.585E+02 -.804E+02 0.100E+03   -.584E+02 0.999E+02 -.128E+03   -.102E+00 -.196E+02 0.283E+02   0.736E-03 -.292E-03 -.566E-04
   0.495E+02 -.788E+02 0.104E+03   -.495E+02 0.984E+02 -.130E+03   -.865E-01 -.196E+02 0.266E+02   0.105E-03 -.192E-03 0.113E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.945E+02 0.129E+03   0.137E+01 0.194E+02 -.272E+02   0.311E-03 0.107E-03 0.250E-03
   -.477E+02 0.806E+02 -.841E+02   0.445E+02 -.100E+03 0.110E+03   0.329E+01 0.194E+02 -.256E+02   -.896E-03 0.797E-03 0.165E-03
   -.498E+02 0.762E+02 -.999E+02   0.492E+02 -.961E+02 0.128E+03   0.594E+00 0.199E+02 -.281E+02   0.288E-03 0.506E-04 -.631E-04
   0.426E+02 0.839E+02 0.101E+03   -.595E+02 -.958E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   0.369E-04 0.374E-03 0.490E-03
   0.517E+02 0.620E+02 0.106E+03   -.673E+02 -.721E+02 -.132E+03   0.156E+02 0.101E+02 0.258E+02   -.324E-03 0.113E-02 -.165E-02
   0.460E+02 0.807E+02 0.993E+02   -.633E+02 -.909E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.880E-04 0.651E-03 -.128E-04
   -.446E+02 -.763E+02 -.100E+03   0.622E+02 0.855E+02 0.127E+03   -.176E+02 -.924E+01 -.269E+02   -.573E-04 -.177E-03 0.422E-03
   -.498E+02 -.771E+02 -.104E+03   0.679E+02 0.863E+02 0.129E+03   -.181E+02 -.923E+01 -.253E+02   -.631E-03 0.122E-02 0.210E-03
   -.410E+02 -.833E+02 -.980E+02   0.585E+02 0.942E+02 0.126E+03   -.175E+02 -.109E+02 -.277E+02   0.114E-03 -.110E-02 0.737E-03
   -.650E+02 -.237E+02 -.190E+01   0.908E+02 0.428E+02 0.227E+01   -.258E+02 -.191E+02 -.368E+00   0.203E-03 0.512E-04 0.122E-03
   -.743E+02 -.259E+02 -.962E+01   0.100E+03 0.451E+02 0.111E+02   -.259E+02 -.192E+02 -.146E+01   -.442E-03 0.912E-03 0.395E-03
   -.652E+02 -.249E+02 0.232E+00   0.912E+02 0.438E+02 0.161E+00   -.260E+02 -.189E+02 -.384E+00   0.581E-04 -.227E-03 -.918E-03
   0.618E+02 0.246E+02 0.282E+01   -.876E+02 -.434E+02 -.329E+01   0.259E+02 0.188E+02 0.470E+00   -.137E-03 0.804E-04 0.815E-03
   0.761E+02 0.205E+02 0.114E+01   -.999E+02 -.419E+02 -.153E+01   0.238E+02 0.214E+02 0.393E+00   -.864E-03 0.765E-03 -.470E-03
   0.643E+02 0.228E+02 0.258E+01   -.901E+02 -.419E+02 -.257E+01   0.257E+02 0.191E+02 -.223E-01   -.108E-03 -.254E-03 0.219E-03
   0.524E+02 -.411E+02 -.195E+01   -.819E+02 0.538E+02 0.211E+01   0.295E+02 -.127E+02 -.162E+00   0.875E-04 0.242E-03 0.349E-03
   0.530E+02 -.352E+02 -.617E+01   -.824E+02 0.489E+02 0.592E+01   0.293E+02 -.138E+02 0.251E+00   0.506E-03 0.814E-03 0.567E-03
   0.508E+02 -.490E+02 0.358E+01   -.801E+02 0.620E+02 -.310E+01   0.293E+02 -.130E+02 -.486E+00   0.392E-03 0.569E-03 -.349E-03
   -.521E+02 0.471E+02 0.239E+01   0.813E+02 -.599E+02 -.287E+01   -.292E+02 0.128E+02 0.470E+00   0.356E-03 0.174E-03 0.971E-03
   -.608E+02 0.156E+02 0.409E+01   0.916E+02 -.264E+02 -.445E+01   -.308E+02 0.108E+02 0.366E+00   0.609E-03 -.743E-04 -.120E-02
   -.522E+02 0.425E+02 0.249E+01   0.816E+02 -.553E+02 -.256E+01   -.294E+02 0.128E+02 0.643E-01   0.339E-03 0.229E-03 -.397E-04
   0.113E+02 0.663E+02 0.365E+01   -.752E+01 -.982E+02 -.397E+01   -.376E+01 0.318E+02 0.323E+00   0.254E-03 0.122E-03 0.281E-03
   0.773E+01 0.695E+02 0.364E+01   -.298E+01 -.101E+03 -.423E+01   -.475E+01 0.317E+02 0.575E+00   -.966E-04 0.203E-03 0.781E-03
   0.960E+01 0.707E+02 0.855E+01   -.584E+01 -.103E+03 -.894E+01   -.376E+01 0.319E+02 0.381E+00   0.361E-03 0.508E-03 -.436E-03
   -.882E+01 -.702E+02 -.825E+01   0.536E+01 0.102E+03 0.910E+01   0.346E+01 -.321E+02 -.850E+00   0.273E-03 0.394E-03 0.704E-03
   0.116E+02 -.585E+02 -.407E+01   -.187E+02 0.898E+02 0.426E+01   0.714E+01 -.313E+02 -.198E+00   -.236E-03 0.507E-04 -.767E-03
   -.108E+02 -.660E+02 -.268E+01   0.707E+01 0.978E+02 0.327E+01   0.375E+01 -.318E+02 -.584E+00   0.396E-04 0.391E-03 -.932E-04
   -.859E+02 0.131E+02 0.488E+01   0.114E+03 0.163E+01 -.586E+01   -.285E+02 -.148E+02 0.980E+00   0.185E-03 0.105E-03 0.246E-03
   -.827E+02 0.509E+01 0.209E+02   0.111E+03 0.106E+02 -.245E+02   -.279E+02 -.157E+02 0.358E+01   0.347E-04 0.344E-03 -.121E-03
   -.872E+02 0.167E+02 0.375E+01   0.116E+03 -.166E+01 -.427E+01   -.285E+02 -.150E+02 0.516E+00   0.112E-03 0.238E-03 -.334E-03
   0.856E+02 -.135E+02 -.347E+01   -.114E+03 -.122E+01 0.328E+01   0.286E+02 0.148E+02 0.190E+00   0.390E-03 0.331E-03 0.507E-03
   0.645E+02 0.102E+02 -.178E+02   -.907E+02 -.268E+02 0.197E+02   0.262E+02 0.166E+02 -.190E+01   0.330E-03 0.132E-03 -.971E-03
   0.852E+02 -.122E+02 0.285E+01   -.114E+03 -.264E+01 -.306E+01   0.284E+02 0.148E+02 0.210E+00   0.196E-03 0.175E-03 -.177E-03
   0.321E+02 -.808E+02 0.512E+01   -.591E+02 0.980E+02 -.614E+01   0.270E+02 -.172E+02 0.103E+01   0.118E-03 0.171E-03 0.152E-03
   0.324E+02 -.759E+02 0.674E+01   -.597E+02 0.929E+02 -.953E+01   0.272E+02 -.170E+02 0.280E+01   -.183E-03 0.408E-03 -.276E-03
   0.322E+02 -.867E+02 0.492E+01   -.594E+02 0.104E+03 -.554E+01   0.273E+02 -.175E+02 0.618E+00   0.502E-04 0.292E-03 -.831E-03
   -.336E+02 0.832E+02 -.216E+01   0.608E+02 -.101E+03 0.174E+01   -.272E+02 0.176E+02 0.423E+00   0.146E-03 0.181E-03 0.216E-03
   -.548E+02 0.529E+02 -.235E+01   0.828E+02 -.665E+02 0.326E+01   -.280E+02 0.136E+02 -.917E+00   0.385E-04 0.417E-03 -.338E-03
   -.319E+02 0.800E+02 0.751E+00   0.590E+02 -.972E+02 -.719E+00   -.271E+02 0.172E+02 -.311E-01   0.931E-04 0.156E-03 0.279E-04
   0.551E+02 0.674E+02 -.236E+01   -.565E+02 -.994E+02 0.229E+01   0.140E+01 0.320E+02 0.718E-01   -.620E-04 0.423E-04 0.157E-04
   0.670E+02 0.700E+02 -.967E+01   -.698E+02 -.102E+03 0.101E+02   0.278E+01 0.322E+02 -.470E+00   0.482E-03 0.728E-03 0.684E-03
   0.557E+02 0.639E+02 -.487E+01   -.571E+02 -.959E+02 0.620E+01   0.141E+01 0.321E+02 -.131E+01   -.734E-04 0.198E-03 -.117E-02
   -.518E+02 -.670E+02 0.996E+01   0.532E+02 0.989E+02 -.121E+02   -.138E+01 -.319E+02 0.210E+01   0.247E-03 0.100E-03 0.112E-02
   -.430E+02 -.665E+02 0.181E+02   0.431E+02 0.982E+02 -.218E+02   -.119E+00 -.317E+02 0.369E+01   -.966E-03 0.810E-03 0.614E-03
   -.546E+02 -.686E+02 0.852E+01   0.560E+02 0.101E+03 -.954E+01   -.141E+01 -.321E+02 0.101E+01   -.335E-04 0.502E-04 0.330E-03
   -.114E+00 0.223E+00 0.307E+02   0.293E+00 0.204E+00 -.636E+02   -.181E+00 -.430E+00 0.329E+02   0.144E-04 0.109E-03 0.126E-03
   -.883E+01 -.177E+02 0.180E+02   0.142E+02 0.298E+02 -.483E+02   -.540E+01 -.121E+02 0.303E+02   -.578E-03 -.742E-03 -.497E-03
   0.225E+01 0.343E+01 0.501E+02   -.220E+01 -.301E+01 -.830E+02   -.558E-01 -.419E+00 0.328E+02   -.198E-03 -.123E-03 -.457E-03
   -.396E+00 -.841E+00 0.287E+02   0.100E+01 0.213E+01 -.615E+02   -.611E+00 -.130E+01 0.327E+02   0.245E-04 0.829E-04 0.489E-03
   0.390E+02 0.871E+02 -.310E+01   -.512E+02 -.121E+03 -.134E+02   0.123E+02 0.343E+02 0.165E+02   -.162E-02 -.439E-02 0.142E-02
   0.266E+00 0.212E+00 0.343E+02   -.252E+00 0.115E+00 -.672E+02   -.148E-01 -.328E+00 0.329E+02   -.417E-04 0.200E-04 0.320E-03
   0.106E+03 0.455E+02 0.343E+01   -.104E+03 -.463E+02 -.335E+01   -.190E+01 0.822E+00 -.801E-01   -.862E-04 0.267E-03 0.470E-03
   0.985E+02 0.326E+02 -.166E+02   -.966E+02 -.335E+02 0.157E+02   -.193E+01 0.856E+00 0.817E+00   0.617E-03 0.925E-03 -.207E-03
   0.113E+03 0.490E+02 0.195E+02   -.112E+03 -.497E+02 -.187E+02   -.184E+01 0.798E+00 -.839E+00   0.127E-03 0.522E-03 -.497E-03
   -.107E+03 -.479E+02 -.320E+01   0.105E+03 0.487E+02 0.275E+01   0.198E+01 -.765E+00 0.443E+00   -.422E-03 -.329E-03 0.128E-02
   -.112E+03 -.686E+02 -.812E+01   0.109E+03 0.676E+02 0.818E+01   0.277E+01 0.103E+01 -.779E-01   -.964E-03 -.336E-03 -.185E-02
   -.107E+03 -.466E+02 0.164E+02   0.105E+03 0.473E+02 -.158E+02   0.201E+01 -.783E+00 -.549E+00   -.248E-03 -.278E-04 0.222E-03
   -.966E+02 0.695E+02 0.455E+01   0.962E+02 -.675E+02 -.451E+01   0.343E+00 -.209E+01 -.472E-01   -.851E-04 -.258E-03 0.448E-03
   -.917E+02 0.623E+02 -.168E+02   0.915E+02 -.606E+02 0.156E+02   0.195E+00 -.175E+01 0.115E+01   -.432E-03 -.926E-03 0.879E-03
   -.986E+02 0.794E+02 0.273E+02   0.984E+02 -.774E+02 -.265E+02   0.113E+00 -.206E+01 -.808E+00   -.546E-03 -.647E-03 -.117E-02
   0.901E+02 -.720E+02 -.514E+00   -.898E+02 0.698E+02 0.317E+00   -.267E+00 0.212E+01 0.197E+00   0.407E-03 -.194E-03 0.994E-03
   0.110E+03 -.377E+02 -.551E+01   -.108E+03 0.359E+02 0.569E+01   -.248E+01 0.184E+01 -.182E+00   0.108E-02 -.620E-03 -.105E-02
   0.954E+02 -.699E+02 0.119E+02   -.950E+02 0.677E+02 -.114E+02   -.324E+00 0.212E+01 -.509E+00   0.933E-04 -.148E-03 0.335E-03
   -.110E+02 -.118E+03 0.557E+01   0.936E+01 0.117E+03 -.545E+01   0.162E+01 0.135E+01 -.112E+00   0.143E-03 -.135E-04 0.373E-03
   -.528E+01 -.112E+03 -.159E+02   0.393E+01 0.110E+03 0.151E+02   0.132E+01 0.146E+01 0.768E+00   -.339E-03 -.508E-03 0.745E-03
   -.756E+01 -.120E+03 0.329E+02   0.592E+01 0.119E+03 -.319E+02   0.164E+01 0.121E+01 -.950E+00   0.184E-03 -.528E-03 -.858E-03
   0.142E+02 0.112E+03 -.526E+01   -.125E+02 -.111E+03 0.482E+01   -.168E+01 -.129E+01 0.430E+00   -.830E-04 0.239E-03 0.950E-03
   -.443E+02 0.109E+03 -.530E+01   0.433E+02 -.107E+03 0.524E+01   0.106E+01 -.290E+01 0.621E-01   -.119E-02 0.281E-03 -.130E-02
   0.116E+02 0.117E+03 0.117E+02   -.100E+02 -.116E+03 -.112E+02   -.163E+01 -.131E+01 -.476E+00   0.963E-04 0.131E-03 0.196E-03
   0.426E+01 0.723E+01 -.685E+02   -.403E+01 -.715E+01 0.680E+02   -.241E+00 -.896E-01 0.482E+00   0.296E-03 0.280E-03 0.144E-02
   -.130E+02 -.396E+01 -.314E+02   0.127E+02 0.380E+01 0.323E+02   0.372E+00 0.143E+00 -.938E+00   0.677E-03 0.165E-03 -.179E-02
   0.238E+01 0.345E+00 -.465E+02   -.231E+01 -.344E+00 0.469E+02   -.667E-01 -.734E-02 -.402E+00   0.101E-03 0.476E-04 0.473E-03
   0.146E+01 0.142E+02 0.369E+02   -.133E+01 -.139E+02 -.377E+02   -.125E+00 -.324E+00 0.773E+00   -.190E-03 0.312E-03 0.150E-02
   0.318E+01 -.881E+01 0.675E+02   -.349E+01 0.885E+01 -.665E+02   0.315E+00 -.415E-01 -.957E+00   -.116E-03 0.386E-03 -.161E-02
   -.110E+01 -.617E+00 0.573E+02   0.110E+01 0.618E+00 -.572E+02   0.513E-02 -.847E-03 -.130E+00   -.569E-04 0.572E-04 0.452E-03
   0.457E+01 0.370E+00 -.609E+02   -.443E+01 -.387E+00 0.607E+02   -.136E+00 0.118E-01 0.199E+00   -.181E-04 0.885E-04 0.780E-03
   0.980E+01 -.194E+02 -.635E+02   -.101E+02 0.191E+02 0.627E+02   0.270E+00 0.266E+00 0.765E+00   -.300E-03 0.507E-03 -.693E-03
   0.383E+01 -.179E+01 -.380E+02   -.378E+01 0.177E+01 0.389E+02   -.564E-01 0.880E-02 -.867E+00   -.508E-04 0.165E-03 -.402E-03
   -.535E+01 0.401E+01 0.440E+02   0.530E+01 -.397E+01 -.445E+02   0.422E-01 -.432E-01 0.452E+00   0.157E-03 0.541E-04 0.697E-03
   -.108E+02 0.240E+02 0.306E+02   0.108E+02 -.239E+02 -.316E+02   -.442E-01 -.109E+00 0.971E+00   0.888E-03 0.278E-03 -.253E-03
   -.466E+01 -.161E+01 0.704E+02   0.453E+01 0.163E+01 -.698E+02   0.130E+00 -.220E-01 -.561E+00   0.191E-03 0.508E-04 -.612E-03
   0.104E+02 0.412E+02 0.170E+01   -.114E+02 -.405E+02 -.154E+01   0.102E+01 -.740E+00 -.161E+00   0.243E-04 -.231E-03 0.180E-03
   0.107E+02 0.366E+02 0.648E+01   -.117E+02 -.359E+02 -.645E+01   0.108E+01 -.616E+00 -.402E-01   0.367E-03 -.354E-03 0.812E-04
   0.854E+01 0.453E+02 0.151E+01   -.954E+01 -.445E+02 -.107E+01   0.999E+00 -.806E+00 -.438E+00   0.221E-03 -.473E-03 -.595E-03
   -.676E+01 -.430E+02 -.277E+00   0.774E+01 0.422E+02 0.103E+00   -.982E+00 0.837E+00 0.172E+00   -.254E-04 -.372E-03 0.561E-03
   -.193E+02 -.309E+02 -.571E+01   0.211E+02 0.298E+02 0.559E+01   -.184E+01 0.105E+01 0.128E+00   0.170E-03 -.698E-03 -.743E-03
   -.987E+01 -.409E+02 0.289E+01   0.109E+02 0.401E+02 -.248E+01   -.102E+01 0.799E+00 -.404E+00   0.333E-04 -.337E-03 0.169E-03
   -.411E+02 -.129E+02 0.157E+01   0.409E+02 0.117E+02 -.144E+01   0.158E+00 0.127E+01 -.131E+00   0.988E-04 0.293E-04 0.280E-03
   -.423E+02 -.151E+02 0.244E+01   0.420E+02 0.139E+02 -.290E+01   0.221E+00 0.127E+01 0.449E+00   -.994E-04 0.120E-03 0.113E-03
   -.443E+02 -.136E+02 0.420E+00   0.440E+02 0.125E+02 0.247E+00   0.304E+00 0.112E+01 -.658E+00   0.991E-04 0.267E-03 -.237E-03
   0.404E+02 0.140E+02 0.812E+00   -.401E+02 -.127E+02 -.789E+00   -.261E+00 -.126E+01 -.220E-01   0.237E-04 -.999E-04 0.604E-03
   0.480E+02 -.129E+01 -.144E+01   -.480E+02 0.343E+01 0.153E+01   -.366E-01 -.214E+01 -.925E-01   0.412E-04 -.226E-03 -.860E-03
   0.410E+02 0.125E+02 0.245E+01   -.409E+02 -.112E+02 -.212E+01   -.184E+00 -.133E+01 -.334E+00   0.155E-03 0.437E-04 0.515E-04
   0.314E+02 -.282E+02 -.111E+00   -.303E+02 0.287E+02 0.275E+00   -.112E+01 -.525E+00 -.164E+00   -.250E-03 0.395E-04 0.247E-03
   0.321E+02 -.275E+02 -.716E+01   -.314E+02 0.278E+02 0.680E+01   -.735E+00 -.280E+00 0.354E+00   -.414E-03 -.167E-03 0.425E-03
   0.314E+02 -.352E+02 0.407E+01   -.303E+02 0.356E+02 -.341E+01   -.115E+01 -.449E+00 -.666E+00   -.326E-03 0.109E-03 -.716E-03
   -.300E+02 0.279E+02 0.960E+00   0.288E+02 -.285E+02 -.111E+01   0.125E+01 0.586E+00 0.145E+00   -.901E-04 0.219E-03 0.381E-03
   -.181E+02 0.997E+01 0.873E+01   0.177E+02 -.107E+02 -.698E+01   0.332E+00 0.713E+00 -.174E+01   0.573E-03 0.132E-02 -.937E-03
   -.319E+02 0.287E+02 0.277E+01   0.307E+02 -.291E+02 -.233E+01   0.120E+01 0.447E+00 -.444E+00   -.193E-03 0.135E-03 0.970E-04
   0.119E+01 0.215E+01 -.744E+02   -.135E+01 -.243E+01 0.822E+02   0.150E+00 0.280E+00 -.785E+01   -.227E-04 -.710E-05 0.958E-04
   -.134E+01 -.805E+01 -.759E+02   0.205E+01 0.104E+02 0.836E+02   -.722E+00 -.238E+01 -.771E+01   -.735E-04 -.138E-03 0.285E-03
   -.315E-01 0.464E+00 -.751E+02   0.312E-01 -.534E+00 0.829E+02   -.184E-02 0.652E-01 -.785E+01   -.100E-04 -.631E-06 0.343E-04
   0.352E+00 0.871E+00 -.752E+02   -.400E+00 -.966E+00 0.830E+02   0.461E-01 0.923E-01 -.785E+01   -.111E-04 0.971E-05 0.464E-04
   -.845E+01 -.172E+02 0.362E+02   0.102E+02 0.220E+02 -.400E+02   -.175E+01 -.470E+01 0.380E+01   0.842E-04 0.275E-03 -.268E-03
   0.321E+00 0.130E+01 -.734E+02   -.346E+00 -.145E+01 0.813E+02   0.244E-01 0.144E+00 -.784E+01   -.197E-04 -.526E-05 0.124E-04
   0.903E+01 0.193E+02 -.709E+02   -.102E+02 -.219E+02 0.782E+02   0.129E+01 0.282E+01 -.723E+01   -.156E-03 -.232E-03 0.149E-04
 -----------------------------------------------------------------------------------------------
   -.405E+01 -.138E+02 -.133E+03   -.407E-12 0.451E-12 -.597E-12   0.405E+01 0.138E+02 0.133E+03   0.253E-02 0.561E-02 0.373E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84296      0.70516      0.43025        -0.002765     -0.002006      0.001264
      2.71893      0.62482      7.39120         0.018510      0.005204     -0.003075
      2.84667      0.68352     14.24966        -0.005480     -0.003999      0.000787
      1.89905      7.53771      6.37946        -0.000755     -0.006220     -0.000790
      2.07164      7.56718     13.26544         0.012954      0.003810     -0.006533
      1.89883      7.55664     20.20891         0.003606     -0.003620      0.000524
      7.56989      2.12651      0.44446        -0.000797     -0.000677      0.002033
      7.67916      2.09085      7.40510        -0.013214      0.004245     -0.002627
      7.48569      2.13029     14.27800         0.000793      0.002355      0.003776
     -2.67651      6.12784      6.35891        -0.011386     -0.001847      0.004489
     -2.87184      6.22337     13.23331        -0.013864     -0.004811     -0.009033
     -2.71867      6.14280     20.19477        -0.004266     -0.000791      0.000599
      3.95120      5.46157      0.42137        -0.002825     -0.005985     -0.001644
      3.94132      5.36966      7.32486        -0.007698     -0.008276      0.002133
      3.92668      5.35371     14.20544        -0.005848     -0.015659     -0.011092
      0.83707      2.93277      6.42235        -0.003103      0.001149     -0.007021
      0.77791      2.76408     13.35836         0.016428      0.059457      0.007033
      0.83759      2.89886     20.22754        -0.001967      0.004300      0.002621
      1.93019      7.61691      3.88436        -0.004926     -0.006088     -0.002794
      1.94814      7.55326     10.77737         0.003629     -0.003337     -0.006896
      1.92252      7.58940     17.70728        -0.003821     -0.003526     -0.001208
      2.93104      0.73692      2.93244         0.001048     -0.004326     -0.001100
      3.01588      0.72482      9.88024        -0.004004     -0.009058     -0.002937
      2.90411      0.68563     16.75141         0.003230     -0.006796     -0.000038
     -2.71289      6.15884      3.85895        -0.002707     -0.001955      0.001006
     -2.74273      6.17164     10.74720        -0.007958     -0.000487     -0.007681
     -2.73655      6.15065     17.69186         0.000504     -0.000008     -0.000670
      7.46617      2.16749      2.94365        -0.003501     -0.000184     -0.001713
      7.34694      2.18853      9.87978         0.008455     -0.010935     -0.005442
      7.45650      2.15843     16.77651        -0.003674     -0.001521      0.001485
      0.83082      2.73841      3.92228        -0.002587     -0.003488     -0.004625
      0.75418      2.43673     10.91360         0.005215     -0.003214      0.016007
      0.81867      2.80566     17.72926        -0.002013     -0.005808      0.001694
      3.96779      5.43587      2.92327        -0.003033      0.001721     -0.004422
      3.96720      5.41212      9.83633         0.000304     -0.018485     -0.000311
      3.95082      5.45674     16.71620        -0.001976      0.014730     -0.011924
     -0.83273      4.03973      1.69849        -0.000997      0.000562      0.001867
     -0.83442      4.02565      8.69612         0.006385     -0.007289     -0.001217
     -0.86347      4.02619     15.51142        -0.001276      0.004839      0.008025
      5.63595      4.26546      5.10104        -0.000765     -0.002479     -0.001131
      5.66483      4.20407     12.00016         0.009047     -0.011535     -0.005309
      5.62185      4.25597     18.93986         0.000724      0.003084     -0.002775
      1.72014      5.54129      1.68234        -0.005788     -0.001853     -0.001337
      1.71989      5.56084      8.59851        -0.007239     -0.008291      0.000061
      1.70722      5.50901     15.47991        -0.005261     -0.004166     -0.003593
      3.06661      2.74604      5.14935        -0.003863      0.001225     -0.003616
      3.03025      2.63907     12.07490        -0.000441      0.004665      0.004238
      3.06803      2.75275     18.95102        -0.006321     -0.001425      0.002114
     -0.84883      7.00984      1.65823        -0.001580     -0.005340     -0.002012
     -0.82058      7.00098      8.56922         0.003530     -0.010659     -0.006288
     -0.86166      6.97126     15.46235        -0.000519     -0.010126     -0.005647
      5.67182      1.30569      5.17315        -0.002825     -0.008614     -0.001358
      5.66446      1.24663     12.06765        -0.000296     -0.006998     -0.000343
      5.64488      1.28518     18.96910         0.000417     -0.007878      0.004144
      5.03937      1.04830      1.62033        -0.002399     -0.003701     -0.001769
      5.00151      1.06354      8.42085         0.004515     -0.006668      0.008460
      5.02863      1.01270     15.45332        -0.002000     -0.006509     -0.004558
     -0.24385      7.27311      5.11892        -0.003612     -0.006209      0.001260
     -0.13569      7.18106     12.11925         0.005810     -0.006575      0.005296
     -0.24365      7.24618     18.93724        -0.001983     -0.004211      0.005560
      6.16015      3.85064      1.62847        -0.001616     -0.001689      0.000692
      6.16383      3.84319      8.46031        -0.000712     -0.002900      0.009006
      6.12918      3.85637     15.48131        -0.001862     -0.003148      0.005197
     -1.35333      4.42897      5.09122        -0.002447     -0.000917      0.004046
     -1.37446      4.54499     12.07678         0.002931      0.001404     -0.005495
     -1.36946      4.44310     18.93465        -0.000002     -0.002272      0.001067
      3.16352      3.41956      1.66641        -0.001563     -0.000642      0.003427
      3.09173      3.39215      8.63268        -0.002713     -0.006206     -0.006210
      3.14673      3.38404     15.53210         0.003105      0.001105      0.013358
      1.62140      4.86518      5.04842        -0.003646     -0.000359     -0.007142
      1.54017      4.68573     11.90916         0.016907      0.014402     -0.029158
      1.62917      4.87699     18.90674         0.000154      0.000199     -0.004586
      0.01247      0.01282      1.90537        -0.001612     -0.001726      0.002590
      4.72374      8.18879      8.80611         0.001777      0.002371      0.015535
      4.76832      8.27660     15.74396         0.000793      0.000934     -0.001921
      0.00577     -0.00873      5.37709        -0.003945     -0.002432     -0.004553
      9.61733      0.16894     12.04916         0.014325      0.048560     -0.044614
      0.00572      0.01063     19.16726        -0.000771     -0.000968      0.000585
      1.20439      2.08325      1.67406        -0.000612     -0.002837     -0.000179
      1.12867      2.00152      8.54908         0.006075      0.010489     -0.014942
      1.20365      2.04978     15.57789         0.002985      0.000275      0.002117
      3.57642      6.20257      5.09125        -0.001544     -0.004691     -0.001814
      3.51857      6.03621     12.02576         0.012597      0.008676     -0.012053
      3.58563      6.20668     18.95251         0.001298     -0.002596     -0.001954
      7.17095      0.01407      1.66072        -0.001277     -0.001641      0.000864
      7.11460      0.00501      8.51568         0.006599     -0.008355     -0.001571
      7.16845      0.00299     15.53325        -0.000420     -0.001516      0.001498
      2.38849      0.01075      5.09152        -0.002630     -0.003208      0.000343
      2.64858     -0.01642     12.03808         0.001634     -0.005265     -0.000713
      2.40055      0.00307     18.96399        -0.000823     -0.001252      0.001317
     -3.57244      6.21223      1.64991        -0.002615     -0.002027      0.001176
     -3.54554      6.18542      8.48313        -0.026057     -0.003587      0.003055
      5.96035      6.21538     15.50913         0.000304     -0.002419     -0.000043
     -1.19160      2.06285      5.10943        -0.003050     -0.001642     -0.000915
      7.97710      2.29373     12.06512        -0.016573     -0.001733      0.001316
     -1.19246      2.08265     18.97564        -0.001315     -0.001762      0.002535
      0.02924      5.49304      6.82572        -0.003686     -0.004728     -0.003205
      0.02837      5.43965     13.82177         0.006859     -0.018799     -0.002153
      0.01870      5.51261     20.69228        -0.000135     -0.005297      0.000845
      4.73755      2.85023      6.79124         0.001671     -0.010506     -0.000922
      4.73299      2.76991     13.80236        -0.001643      0.001139      0.003580
      4.77156      2.78470     20.66853        -0.002091      0.000805      0.001144
      4.80003      2.74984      3.38489        -0.001280     -0.005240      0.000821
      4.75653      2.70912     10.25117        -0.001870     -0.005147     -0.001732
      4.79278      2.73653     17.26363         0.000263     -0.009824      0.002855
     -0.00668      5.56184      3.36558        -0.004314     -0.000347     -0.000055
     -0.00795      5.59175     10.26841        -0.002570      0.001641     -0.005802
     -0.01183      5.52907     17.23525        -0.001445      0.001954      0.000216
      3.68624      0.26779      1.65960        -0.002794      0.002401      0.001105
      3.67333      0.25164      8.55195        -0.001539      0.010260     -0.012452
      3.67664      0.23091     15.48831        -0.001788      0.001787     -0.002311
      1.11461      8.04321      5.13470        -0.003792     -0.001722     -0.000813
      1.19865      7.99660     12.06026         0.001738      0.001121      0.008385
      1.10960      8.02638     18.96062        -0.001173      0.004802      0.003991
      7.51168      3.06809      1.67906        -0.005924     -0.006527      0.003722
      7.50617      3.06133      8.59755        -0.003742     -0.017536     -0.008303
      7.47422      3.06635     15.52412        -0.011194     -0.006124      0.007650
     -2.69791      5.22253      5.09678        -0.011248     -0.006002      0.002295
     -2.76093      5.27808     12.01355        -0.007643     -0.007163      0.002010
     -2.72109      5.22677     18.94425        -0.010361     -0.005105     -0.000878
      3.16518      4.98219      1.67463         0.004256     -0.004978      0.001118
      3.14435      4.95416      8.59278         0.002068     -0.020650     -0.009884
      3.15105      4.94561     15.49650         0.004966     -0.007479     -0.001718
      1.61941      3.30467      5.13015         0.001164     -0.003999     -0.005131
      1.56069      3.13296     12.07228         0.016406      0.014864      0.015807
      1.62410      3.31596     18.95888         0.006874     -0.006024      0.000864
     -4.78889      8.22798      6.35468        -0.003017      0.000984     -0.000123
      0.16102      0.48038     12.97549        -0.009367     -0.018853      0.058579
      0.00587      0.00210     20.14629        -0.002187     -0.003974      0.000577
      0.00675      0.00089      2.88368        -0.001991     -0.002004     -0.002497
      0.35522      0.96790     11.46745         0.039189      0.098312      0.062392
      4.76534      8.25905     16.72374        -0.001139     -0.003956     -0.001202
      4.56354      7.83623      9.70341         0.075029      0.163581     -0.002589
 -----------------------------------------------------------------------------------
    total drift:                                0.003556     -0.008159     -0.015367


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.66915122 eV

  energy  without entropy=     -941.66915122  energy(sigma->0) =     -941.66915122
 
 d Force =-0.4413694E-02[-0.476E-02,-0.407E-02]  d Energy =-0.4411220E-02-0.247E-05
 d Force = 0.9628311E+00[ 0.965E+00, 0.961E+00]  d Ewald  = 0.9628527E+00-0.217E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.60484     -3.73290     -0.22003
     -3.73290    -50.43267     -1.00948
     -0.22003     -1.00948    -48.77635
  FORCES: max atom, RMS     0.179985    0.023544
  FORCE total and by dimension    0.271528    0.163581
  Stress total and by dimension   85.527895   50.432666
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.356E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   5.0105
 eigenvalue spectrum of G is  7.0600  7.0600  0.9115


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61473.35 KBytes
  max/ min on nodes  :       5765.25       4785.62

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.09: real time   10.14


----------------------------------------- Iteration   81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1401437E+00  (-0.8718567E+01)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8884072 magnetization 

 Broyden mixing:
  rms(total) = 0.19841E+00    rms(broyden)= 0.19710E+00
  rms(prec ) = 0.20244E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.39160205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97832640
  PAW double counting   =    101774.09282960  -101770.33553521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.32853636
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.52900717 eV

  energy without entropy =     -941.52900717  energy(sigma->0) =     -941.52900717


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1996977E+00  (-0.2223789E+00)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8890476 magnetization 

 Broyden mixing:
  rms(total) = 0.98182E-01    rms(broyden)= 0.97959E-01
  rms(prec ) = 0.10190E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9741
  0.9741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17322.71479513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.86371719
  PAW double counting   =    101809.07523155  -101805.41677554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.99159341
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72870489 eV

  energy without entropy =     -941.72870489  energy(sigma->0) =     -941.72870489


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.32

 eigenvalue-minimisations  :  5146
 total energy-change (2. order) : 0.1217839E-01  (-0.6150236E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8804264 magnetization 

 Broyden mixing:
  rms(total) = 0.61530E-01    rms(broyden)= 0.61502E-01
  rms(prec ) = 0.63970E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6845
  1.0327  2.3363

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17323.85618238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.93784368
  PAW double counting   =    101786.88976006  -101783.24352813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.89993019
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71652650 eV

  energy without entropy =     -941.71652650  energy(sigma->0) =     -941.71652650


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4331
 total energy-change (2. order) : 0.7890354E-03  (-0.4308542E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8681436 magnetization 

 Broyden mixing:
  rms(total) = 0.19023E-01    rms(broyden)= 0.19003E-01
  rms(prec ) = 0.20163E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4020
  2.3142  0.9459  0.9459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17325.07265377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01185158
  PAW double counting   =    101746.58251396  -101742.89516297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8036.79779672
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71573747 eV

  energy without entropy =     -941.71573747  energy(sigma->0) =     -941.71573747


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6517
 total energy-change (2. order) : 0.1264387E-02  (-0.2714021E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8670367 magnetization 

 Broyden mixing:
  rms(total) = 0.85913E-02    rms(broyden)= 0.85892E-02
  rms(prec ) = 0.90429E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4261
  2.3946  0.9131  1.1984  1.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.71575629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98592533
  PAW double counting   =    101744.46643923  -101740.75310301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.15348879
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71447308 eV

  energy without entropy =     -941.71447308  energy(sigma->0) =     -941.71447308


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.17: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6680
 total energy-change (2. order) :-0.2856292E-04  (-0.1820162E-03)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8684329 magnetization 

 Broyden mixing:
  rms(total) = 0.39558E-02    rms(broyden)= 0.39498E-02
  rms(prec ) = 0.42053E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4320
  2.5016  1.0416  1.0416  1.2875  1.2875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.55629835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97270093
  PAW double counting   =    101740.05099173  -101736.29161752
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.34578889
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71450164 eV

  energy without entropy =     -941.71450164  energy(sigma->0) =     -941.71450164


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.17
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6650
 total energy-change (2. order) :-0.1349732E-04  (-0.6059651E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8670266 magnetization 

 Broyden mixing:
  rms(total) = 0.27931E-02    rms(broyden)= 0.27918E-02
  rms(prec ) = 0.29643E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
  2.6039  2.0266  0.9910  0.9910  1.0191  1.0191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.71549129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98313708
  PAW double counting   =    101740.66753191  -101736.89569852
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.20950477
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71451514 eV

  energy without entropy =     -941.71451514  energy(sigma->0) =     -941.71451514


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.18: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.60

 eigenvalue-minimisations  :  6707
 total energy-change (2. order) : 0.1368360E-05  (-0.1737515E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8670040 magnetization 

 Broyden mixing:
  rms(total) = 0.49263E-03    rms(broyden)= 0.49162E-03
  rms(prec ) = 0.53043E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4010
  2.6053  2.0631  1.0328  1.0328  1.0766  1.0766  0.9199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.70194970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98121729
  PAW double counting   =    101740.43297371  -101736.63716799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.24509753
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71451377 eV

  energy without entropy =     -941.71451377  energy(sigma->0) =     -941.71451377


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.50

 eigenvalue-minimisations  :  6071
 total energy-change (2. order) :-0.5773603E-05  (-0.6522773E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8670825 magnetization 

 Broyden mixing:
  rms(total) = 0.36712E-03    rms(broyden)= 0.36648E-03
  rms(prec ) = 0.39652E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4669
  2.7436  2.3751  1.7156  0.9642  0.9642  1.0521  1.0521  0.8685

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.70011019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98083335
  PAW double counting   =    101740.45796789  -101736.65770014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.25102090
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71451955 eV

  energy without entropy =     -941.71451955  energy(sigma->0) =     -941.71451955


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  4507
 total energy-change (2. order) :-0.1255074E-05  (-0.1242984E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8669217 magnetization 

 Broyden mixing:
  rms(total) = 0.14377E-03    rms(broyden)= 0.14369E-03
  rms(prec ) = 0.15825E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4678
  2.9205  2.4806  1.7965  0.9722  0.9722  1.1392  1.1392  0.8948  0.8948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.71362294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98143438
  PAW double counting   =    101740.69876281  -101736.89273491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.24387059
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71452080 eV

  energy without entropy =     -941.71452080  energy(sigma->0) =     -941.71452080


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   81(  11)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4134
 total energy-change (2. order) :-0.6899936E-06  (-0.9148987E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8669217 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.61289002
  -Hartree energ DENC   =    -17324.71736699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.98160360
  PAW double counting   =    101740.75242399  -101736.94525940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.24143314
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71452149 eV

  energy without entropy =     -941.71452149  energy(sigma->0) =     -941.71452149


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2391       2 -71.5321       3 -71.5900       4 -71.3405       5 -71.8487
       6 -71.2559       7 -71.2286       8 -71.5003       9 -71.6647      10 -71.3316
      11 -71.7778      12 -71.2529      13 -71.2350      14 -71.5250      15 -71.6344
      16 -71.3379      17 -71.8495      18 -71.2655      19 -71.2845      20 -71.8307
      21 -71.3435      22 -71.2100      23 -71.5928      24 -71.4665      25 -71.3120
      26 -71.7932      27 -71.3292      28 -71.2081      29 -71.6557      30 -71.4962
      31 -71.2858      32 -72.2510      33 -71.3629      34 -71.2065      35 -71.6071
      36 -71.4722      37 -71.4458      38 -71.7946      39 -71.7787      40 -71.5537
      41 -72.1037      42 -71.5345      43 -71.4399      44 -71.7472      45 -71.7945
      46 -71.5659      47 -72.0763      48 -71.5437      49 -71.4542      50 -71.7787
      51 -71.7473      52 -71.5307      53 -72.1519      54 -71.5357      55 -71.4328
      56 -71.7549      57 -71.7300      58 -71.5052      59 -72.1852      60 -71.5047
      61 -71.4239      62 -71.7568      63 -71.7440      64 -71.5154      65 -72.1263
      66 -71.5041      67 -71.4267      68 -71.7359      69 -71.7555      70 -71.5259
      71 -72.1793      72 -71.5139      73 -70.9012      74 -71.2780      75 -71.1941
      76 -70.9890      77 -73.9207      78 -70.9742      79 -44.3005      80 -44.7558
      81 -44.5316      82 -44.4134      83 -45.2995      84 -44.4109      85 -44.3043
      86 -44.5799      87 -44.5983      88 -44.4030      89 -44.9866      90 -44.3693
      91 -44.3040      92 -44.6065      93 -44.6226      94 -44.3964      95 -45.1277
      96 -44.3707      97 -44.8472      98 -45.0649      99 -44.6420     100 -44.6814
     101 -45.0464     102 -44.5748     103 -44.6663     104 -45.1220     105 -44.7840
     106 -44.5614     107 -44.9843     108 -44.7379     109 -86.2686     110 -86.5953
     111 -86.5670     112 -86.3524     113 -86.9277     114 -86.3454     115 -86.2646
     116 -86.6113     117 -86.5970     118 -86.3598     119 -86.8760     120 -86.3420
     121 -86.2632     122 -86.5931     123 -86.5982     124 -86.3665     125 -87.0366
     126 -86.3557     127 -35.7096     128 -37.7465     129 -35.6845     130 -35.6290
     131 -36.5902     132 -35.8736     133 -35.9649
 
 
 
 E-fermi :   2.3205     XC(G=0): -10.0025     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2754      2.00000
      3     -36.2302      2.00000
      4     -36.1864      2.00000
      5     -36.1631      2.00000
      6     -36.1298      2.00000
      7     -36.1104      2.00000
      8     -35.9544      2.00000
      9     -35.8990      2.00000
     10     -35.8730      2.00000
     11     -35.8558      2.00000
     12     -35.8101      2.00000
     13     -35.7751      2.00000
     14     -35.7542      2.00000
     15     -35.7460      2.00000
     16     -35.7347      2.00000
     17     -35.7246      2.00000
     18     -35.7091      2.00000
     19     -35.6934      2.00000
     20     -35.6812      2.00000
     21     -35.6651      2.00000
     22     -35.5380      2.00000
     23     -35.5340      2.00000
     24     -35.5264      2.00000
     25     -35.5198      2.00000
     26     -35.4971      2.00000
     27     -35.4948      2.00000
     28     -35.4302      2.00000
     29     -35.4280      2.00000
     30     -35.4247      2.00000
     31     -18.8162      2.00000
     32     -18.6491      2.00000
     33     -18.5940      2.00000
     34     -18.4317      2.00000
     35     -18.3549      2.00000
     36     -18.3139      2.00000
     37     -18.3090      2.00000
     38     -18.2804      2.00000
     39     -18.2379      2.00000
     40     -18.2240      2.00000
     41     -18.0930      2.00000
     42     -18.0775      2.00000
     43     -18.0424      2.00000
     44     -18.0342      2.00000
     45     -18.0189      2.00000
     46     -18.0130      2.00000
     47     -17.9640      2.00000
     48     -17.8841      2.00000
     49     -17.8805      2.00000
     50     -17.7018      2.00000
     51     -17.6140      2.00000
     52     -17.5712      2.00000
     53     -17.5322      2.00000
     54     -17.5020      2.00000
     55     -17.4523      2.00000
     56     -17.4433      2.00000
     57     -17.4110      2.00000
     58     -17.3706      2.00000
     59     -17.3576      2.00000
     60     -17.3516      2.00000
     61     -17.3116      2.00000
     62     -17.2919      2.00000
     63     -17.2806      2.00000
     64     -17.2681      2.00000
     65     -17.2347      2.00000
     66     -17.2043      2.00000
     67     -17.1969      2.00000
     68     -17.1819      2.00000
     69     -17.1771      2.00000
     70     -17.1745      2.00000
     71     -17.1574      2.00000
     72     -17.1362      2.00000
     73     -17.1084      2.00000
     74     -17.0939      2.00000
     75     -17.0741      2.00000
     76     -17.0590      2.00000
     77     -17.0544      2.00000
     78     -17.0486      2.00000
     79     -17.0479      2.00000
     80     -17.0374      2.00000
     81     -17.0088      2.00000
     82     -17.0018      2.00000
     83     -16.9944      2.00000
     84     -16.9902      2.00000
     85     -16.9740      2.00000
     86     -16.9665      2.00000
     87     -16.9531      2.00000
     88     -16.9482      2.00000
     89     -16.9423      2.00000
     90     -16.9345      2.00000
     91     -16.9054      2.00000
     92     -16.8998      2.00000
     93     -16.8900      2.00000
     94     -16.8851      2.00000
     95     -16.8800      2.00000
     96     -16.8772      2.00000
     97     -16.8651      2.00000
     98     -16.8465      2.00000
     99     -16.8326      2.00000
    100     -16.8269      2.00000
    101     -16.8205      2.00000
    102     -16.8192      2.00000
    103     -16.8159      2.00000
    104     -16.7873      2.00000
    105     -16.7740      2.00000
    106     -16.7676      2.00000
    107     -16.7627      2.00000
    108     -16.7576      2.00000
    109     -16.7549      2.00000
    110     -16.7304      2.00000
    111     -16.7225      2.00000
    112     -16.7060      2.00000
    113     -16.6920      2.00000
    114     -16.6883      2.00000
    115     -16.6861      2.00000
    116     -16.6775      2.00000
    117     -16.6705      2.00000
    118     -16.6655      2.00000
    119     -16.6616      2.00000
    120     -16.6537      2.00000
    121     -16.6371      2.00000
    122     -16.6301      2.00000
    123     -16.6000      2.00000
    124     -16.5949      2.00000
    125     -16.5714      2.00000
    126     -16.5637      2.00000
    127     -16.5547      2.00000
    128     -16.5523      2.00000
    129     -16.5474      2.00000
    130     -16.5381      2.00000
    131     -16.5365      2.00000
    132     -16.4618      2.00000
    133     -16.4571      2.00000
    134     -16.4412      2.00000
    135     -16.4285      2.00000
    136     -16.4244      2.00000
    137     -16.3955      2.00000
    138     -16.3425      2.00000
    139     -16.3378      2.00000
    140     -15.8534      2.00000
    141     -15.7467      2.00000
    142     -15.7385      2.00000
    143     -15.7073      2.00000
    144     -15.5893      2.00000
    145     -15.5492      2.00000
    146     -15.5327      2.00000
    147     -15.4739      2.00000
    148     -15.4232      2.00000
    149     -15.4060      2.00000
    150     -15.3825      2.00000
    151     -15.3780      2.00000
    152     -15.3642      2.00000
    153     -15.3586      2.00000
    154     -15.3533      2.00000
    155     -15.3045      2.00000
    156     -15.2746      2.00000
    157     -15.2666      2.00000
    158     -15.2279      2.00000
    159     -15.2187      2.00000
    160     -15.2038      2.00000
    161     -15.2001      2.00000
    162     -15.1906      2.00000
    163     -15.1783      2.00000
    164     -15.1775      2.00000
    165     -15.1606      2.00000
    166     -15.1524      2.00000
    167     -15.1462      2.00000
    168     -15.1322      2.00000
    169     -15.1250      2.00000
    170     -15.0923      2.00000
    171     -15.0830      2.00000
    172     -15.0673      2.00000
    173     -15.0582      2.00000
    174     -15.0534      2.00000
    175     -15.0189      2.00000
    176     -14.9761      2.00000
    177     -14.9721      2.00000
    178     -14.9653      2.00000
    179     -14.9554      2.00000
    180     -14.9506      2.00000
    181     -14.9436      2.00000
    182     -14.9335      2.00000
    183     -14.9274      2.00000
    184     -14.9264      2.00000
    185     -14.8902      2.00000
    186     -14.8516      2.00000
    187     -14.8490      2.00000
    188     -14.8364      2.00000
    189     -14.8334      2.00000
    190     -14.8235      2.00000
    191     -14.7719      2.00000
    192     -14.7579      2.00000
    193     -14.7529      2.00000
    194     -14.7413      2.00000
    195     -14.7373      2.00000
    196     -14.5612      2.00000
    197     -14.5386      2.00000
    198     -14.4490      2.00000
    199      -6.4553      2.00000
    200      -5.5376      2.00000
    201      -5.2930      2.00000
    202      -5.2264      2.00000
    203      -5.1564      2.00000
    204      -5.1220      2.00000
    205      -4.9782      2.00000
    206      -4.9513      2.00000
    207      -4.9402      2.00000
    208      -4.9261      2.00000
    209      -4.9096      2.00000
    210      -4.8148      2.00000
    211      -4.7361      2.00000
    212      -4.7284      2.00000
    213      -4.6812      2.00000
    214      -4.6705      2.00000
    215      -4.6427      2.00000
    216      -4.5880      2.00000
    217      -4.5864      2.00000
    218      -3.6211      2.00000
    219      -3.3845      2.00000
    220      -3.3271      2.00000
    221      -3.2329      2.00000
    222      -3.1890      2.00000
    223      -3.0939      2.00000
    224      -3.0790      2.00000
    225      -3.0697      2.00000
    226      -3.0429      2.00000
    227      -3.0218      2.00000
    228      -3.0204      2.00000
    229      -2.9812      2.00000
    230      -2.9294      2.00000
    231      -2.9153      2.00000
    232      -2.8902      2.00000
    233      -2.8812      2.00000
    234      -2.8441      2.00000
    235      -2.8355      2.00000
    236      -2.8299      2.00000
    237      -2.8204      2.00000
    238      -2.8138      2.00000
    239      -2.7866      2.00000
    240      -2.7775      2.00000
    241      -2.7564      2.00000
    242      -2.7440      2.00000
    243      -2.7279      2.00000
    244      -2.7117      2.00000
    245      -2.6625      2.00000
    246      -2.6602      2.00000
    247      -2.6389      2.00000
    248      -2.6332      2.00000
    249      -2.6219      2.00000
    250      -2.6128      2.00000
    251      -2.6010      2.00000
    252      -2.5580      2.00000
    253      -2.5485      2.00000
    254      -2.5300      2.00000
    255      -2.5242      2.00000
    256      -2.5212      2.00000
    257      -2.4713      2.00000
    258      -2.4596      2.00000
    259      -2.4421      2.00000
    260      -2.4365      2.00000
    261      -2.3623      2.00000
    262      -2.3530      2.00000
    263      -2.3494      2.00000
    264      -2.3428      2.00000
    265      -2.3312      2.00000
    266      -2.3158      2.00000
    267      -2.2929      2.00000
    268      -2.2912      2.00000
    269      -2.2893      2.00000
    270      -2.2108      2.00000
    271      -2.1941      2.00000
    272      -2.1886      2.00000
    273      -2.1655      2.00000
    274      -2.1636      2.00000
    275      -2.0842      2.00000
    276      -1.9291      2.00000
    277      -1.6279      2.00000
    278      -1.4763      2.00000
    279      -1.3544      2.00000
    280      -1.2818      2.00000
    281      -1.1330      2.00000
    282      -1.0740      2.00000
    283      -1.0408      2.00000
    284      -0.9995      2.00000
    285      -0.9435      2.00000
    286      -0.8972      2.00000
    287      -0.8928      2.00000
    288      -0.8633      2.00000
    289      -0.8394      2.00000
    290      -0.8241      2.00000
    291      -0.7911      2.00000
    292      -0.7495      2.00000
    293      -0.7266      2.00000
    294      -0.7118      2.00000
    295      -0.6987      2.00000
    296      -0.6756      2.00000
    297      -0.6332      2.00000
    298      -0.6204      2.00000
    299      -0.6069      2.00000
    300      -0.5984      2.00000
    301      -0.5808      2.00000
    302      -0.5740      2.00000
    303      -0.5387      2.00000
    304      -0.5217      2.00000
    305      -0.5173      2.00000
    306      -0.5137      2.00000
    307      -0.4567      2.00000
    308      -0.4391      2.00000
    309      -0.4274      2.00000
    310      -0.4171      2.00000
    311      -0.4087      2.00000
    312      -0.4018      2.00000
    313      -0.3953      2.00000
    314      -0.3841      2.00000
    315      -0.3762      2.00000
    316      -0.3549      2.00000
    317      -0.3070      2.00000
    318      -0.2908      2.00000
    319      -0.2792      2.00000
    320      -0.2756      2.00000
    321      -0.2498      2.00000
    322      -0.2453      2.00000
    323      -0.2370      2.00000
    324      -0.2336      2.00000
    325      -0.1802      2.00000
    326      -0.1778      2.00000
    327      -0.1659      2.00000
    328      -0.1290      2.00000
    329      -0.1147      2.00000
    330      -0.1093      2.00000
    331      -0.1019      2.00000
    332      -0.0984      2.00000
    333      -0.0880      2.00000
    334      -0.0808      2.00000
    335      -0.0335      2.00000
    336      -0.0111      2.00000
    337      -0.0003      2.00000
    338       0.0098      2.00000
    339       0.0916      2.00000
    340       0.1060      2.00000
    341       0.1098      2.00000
    342       0.1232      2.00000
    343       0.1418      2.00000
    344       0.1571      2.00000
    345       0.1965      2.00000
    346       0.2036      2.00000
    347       0.2183      2.00000
    348       0.2259      2.00000
    349       0.2516      2.00000
    350       0.2594      2.00000
    351       0.2676      2.00000
    352       0.2905      2.00000
    353       0.3043      2.00000
    354       0.3176      2.00000
    355       0.3696      2.00000
    356       0.3763      2.00000
    357       0.3996      2.00000
    358       0.4034      2.00000
    359       0.4161      2.00000
    360       0.4314      2.00000
    361       0.4439      2.00000
    362       0.4478      2.00000
    363       0.5176      2.00000
    364       0.5186      2.00000
    365       0.5713      2.00000
    366       0.6499      2.00000
    367       0.6506      2.00000
    368       0.7241      2.00000
    369       0.7775      2.00000
    370       0.8189      2.00000
    371       0.8562      2.00000
    372       0.8770      2.00000
    373       0.8946      2.00000
    374       0.9186      2.00000
    375       0.9492      2.00000
    376       0.9754      2.00000
    377       0.9923      2.00000
    378       1.0125      2.00000
    379       1.0337      2.00000
    380       1.0714      2.00000
    381       1.1001      2.00000
    382       1.1191      2.00000
    383       1.1355      2.00000
    384       1.1465      2.00000
    385       1.1594      2.00000
    386       1.1639      2.00000
    387       1.2154      2.00000
    388       1.2245      2.00000
    389       1.2350      2.00000
    390       1.2442      2.00000
    391       1.2591      2.00000
    392       1.2705      2.00000
    393       1.2763      2.00000
    394       1.2830      2.00000
    395       1.3281      2.00000
    396       1.3393      2.00000
    397       1.3819      2.00000
    398       1.3943      2.00000
    399       1.4219      2.00000
    400       1.4371      2.00000
    401       1.4450      2.00000
    402       1.4580      2.00000
    403       1.4655      2.00000
    404       1.4722      2.00000
    405       1.4802      2.00000
    406       1.4989      2.00000
    407       1.5044      2.00000
    408       1.5398      2.00000
    409       1.5571      2.00000
    410       1.5595      2.00000
    411       1.5779      2.00000
    412       1.5841      2.00000
    413       1.6010      2.00000
    414       1.6098      2.00000
    415       1.6499      2.00000
    416       1.6504      2.00000
    417       1.6633      2.00000
    418       1.6864      2.00000
    419       1.7146      2.00000
    420       1.7441      2.00000
    421       1.7515      2.00000
    422       1.7836      2.00000
    423       1.8061      2.00000
    424       1.8140      2.00000
    425       1.8344      2.00000
    426       1.8797      2.00000
    427       1.9114      2.00000
    428       1.9156      2.00000
    429       1.9241      2.00000
    430       1.9909      2.00000
    431       1.9927      2.00000
    432       2.0119      2.00000
    433       6.8103      0.00000
    434       7.6183      0.00000
    435       7.7375      0.00000
    436       8.0398      0.00000
    437       8.1356      0.00000
    438       8.1730      0.00000
    439       8.2156      0.00000
    440       8.3885      0.00000
    441       8.4612      0.00000
    442       8.5072      0.00000
    443       8.5335      0.00000
    444       8.5534      0.00000
    445       8.5653      0.00000
    446       8.5701      0.00000
    447       8.6090      0.00000
    448       8.6743      0.00000
    449       8.6799      0.00000
    450       8.7106      0.00000
    451       8.7196      0.00000
    452       8.7441      0.00000
    453       8.7656      0.00000
    454       8.7763      0.00000
    455       8.8407      0.00000
    456       8.8503      0.00000
    457       8.8541      0.00000
    458       8.8686      0.00000
    459       8.9048      0.00000
    460       8.9330      0.00000
    461       8.9403      0.00000
    462       8.9523      0.00000
    463       8.9569      0.00000
    464       8.9778      0.00000
    465       8.9857      0.00000
    466       9.0000      0.00000
    467       9.0406      0.00000
    468       9.0725      0.00000
    469       9.1158      0.00000
    470       9.1241      0.00000
    471       9.1441      0.00000
    472       9.1690      0.00000
    473       9.1814      0.00000
    474       9.2053      0.00000
    475       9.2187      0.00000
    476       9.2292      0.00000
    477       9.2637      0.00000
    478       9.2760      0.00000
    479       9.2871      0.00000
    480       9.3032      0.00000
    481       9.3149      0.00000
    482       9.3184      0.00000
    483       9.3371      0.00000
    484       9.3448      0.00000
    485       9.3675      0.00000
    486       9.3871      0.00000
    487       9.4042      0.00000
    488       9.4306      0.00000
    489       9.4427      0.00000
    490       9.4508      0.00000
    491       9.4643      0.00000
    492       9.4770      0.00000
    493       9.4946      0.00000
    494       9.4990      0.00000
    495       9.5137      0.00000
    496       9.5254      0.00000
    497       9.5375      0.00000
    498       9.5528      0.00000
    499       9.5833      0.00000
    500       9.5934      0.00000
    501       9.6013      0.00000
    502       9.6214      0.00000
    503       9.6293      0.00000
    504       9.6480      0.00000
    505       9.6604      0.00000
    506       9.6749      0.00000
    507       9.6778      0.00000
    508       9.6924      0.00000
    509       9.7104      0.00000
    510       9.7289      0.00000
    511       9.7343      0.00000
    512       9.7497      0.00000
    513       9.7646      0.00000
    514       9.7828      0.00000
    515       9.7990      0.00000
    516       9.8113      0.00000
    517       9.8142      0.00000
    518       9.8396      0.00000
    519       9.8578      0.00000
    520       9.8630      0.00000
    521       9.8740      0.00000
    522       9.8960      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2754      2.00000
      3     -36.2302      2.00000
      4     -36.1864      2.00000
      5     -36.1631      2.00000
      6     -36.1298      2.00000
      7     -36.1104      2.00000
      8     -35.9544      2.00000
      9     -35.8990      2.00000
     10     -35.8730      2.00000
     11     -35.8558      2.00000
     12     -35.8101      2.00000
     13     -35.7751      2.00000
     14     -35.7542      2.00000
     15     -35.7460      2.00000
     16     -35.7347      2.00000
     17     -35.7246      2.00000
     18     -35.7091      2.00000
     19     -35.6934      2.00000
     20     -35.6812      2.00000
     21     -35.6651      2.00000
     22     -35.5380      2.00000
     23     -35.5340      2.00000
     24     -35.5264      2.00000
     25     -35.5197      2.00000
     26     -35.4971      2.00000
     27     -35.4948      2.00000
     28     -35.4302      2.00000
     29     -35.4280      2.00000
     30     -35.4246      2.00000
     31     -18.8397      2.00000
     32     -18.6916      2.00000
     33     -18.5479      2.00000
     34     -18.3791      2.00000
     35     -18.3721      2.00000
     36     -18.3284      2.00000
     37     -18.3153      2.00000
     38     -18.2521      2.00000
     39     -18.2412      2.00000
     40     -18.1962      2.00000
     41     -18.1114      2.00000
     42     -18.1023      2.00000
     43     -18.0492      2.00000
     44     -18.0339      2.00000
     45     -18.0092      2.00000
     46     -17.9930      2.00000
     47     -17.9783      2.00000
     48     -17.9076      2.00000
     49     -17.8518      2.00000
     50     -17.6722      2.00000
     51     -17.6491      2.00000
     52     -17.5383      2.00000
     53     -17.5256      2.00000
     54     -17.5069      2.00000
     55     -17.4740      2.00000
     56     -17.4547      2.00000
     57     -17.3909      2.00000
     58     -17.3804      2.00000
     59     -17.3455      2.00000
     60     -17.3351      2.00000
     61     -17.3195      2.00000
     62     -17.3057      2.00000
     63     -17.2870      2.00000
     64     -17.2353      2.00000
     65     -17.2188      2.00000
     66     -17.2078      2.00000
     67     -17.2045      2.00000
     68     -17.1942      2.00000
     69     -17.1814      2.00000
     70     -17.1603      2.00000
     71     -17.1581      2.00000
     72     -17.1457      2.00000
     73     -17.1234      2.00000
     74     -17.1131      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0609      2.00000
     78     -17.0412      2.00000
     79     -17.0346      2.00000
     80     -17.0242      2.00000
     81     -17.0181      2.00000
     82     -17.0084      2.00000
     83     -16.9972      2.00000
     84     -16.9885      2.00000
     85     -16.9801      2.00000
     86     -16.9648      2.00000
     87     -16.9617      2.00000
     88     -16.9542      2.00000
     89     -16.9418      2.00000
     90     -16.9270      2.00000
     91     -16.9180      2.00000
     92     -16.9128      2.00000
     93     -16.8970      2.00000
     94     -16.8936      2.00000
     95     -16.8827      2.00000
     96     -16.8601      2.00000
     97     -16.8531      2.00000
     98     -16.8456      2.00000
     99     -16.8409      2.00000
    100     -16.8237      2.00000
    101     -16.8195      2.00000
    102     -16.8074      2.00000
    103     -16.8048      2.00000
    104     -16.7903      2.00000
    105     -16.7808      2.00000
    106     -16.7705      2.00000
    107     -16.7606      2.00000
    108     -16.7579      2.00000
    109     -16.7457      2.00000
    110     -16.7411      2.00000
    111     -16.7288      2.00000
    112     -16.7102      2.00000
    113     -16.7064      2.00000
    114     -16.7004      2.00000
    115     -16.6906      2.00000
    116     -16.6901      2.00000
    117     -16.6712      2.00000
    118     -16.6679      2.00000
    119     -16.6478      2.00000
    120     -16.6316      2.00000
    121     -16.6247      2.00000
    122     -16.6183      2.00000
    123     -16.5976      2.00000
    124     -16.5877      2.00000
    125     -16.5792      2.00000
    126     -16.5709      2.00000
    127     -16.5666      2.00000
    128     -16.5523      2.00000
    129     -16.5458      2.00000
    130     -16.5362      2.00000
    131     -16.5279      2.00000
    132     -16.4797      2.00000
    133     -16.4643      2.00000
    134     -16.4332      2.00000
    135     -16.4257      2.00000
    136     -16.4015      2.00000
    137     -16.3944      2.00000
    138     -16.3605      2.00000
    139     -16.3344      2.00000
    140     -15.8437      2.00000
    141     -15.7686      2.00000
    142     -15.7437      2.00000
    143     -15.6634      2.00000
    144     -15.5759      2.00000
    145     -15.5459      2.00000
    146     -15.5148      2.00000
    147     -15.4986      2.00000
    148     -15.4528      2.00000
    149     -15.4040      2.00000
    150     -15.3866      2.00000
    151     -15.3755      2.00000
    152     -15.3609      2.00000
    153     -15.3574      2.00000
    154     -15.3401      2.00000
    155     -15.2998      2.00000
    156     -15.2858      2.00000
    157     -15.2759      2.00000
    158     -15.2415      2.00000
    159     -15.2161      2.00000
    160     -15.2062      2.00000
    161     -15.2015      2.00000
    162     -15.1967      2.00000
    163     -15.1891      2.00000
    164     -15.1798      2.00000
    165     -15.1719      2.00000
    166     -15.1667      2.00000
    167     -15.1497      2.00000
    168     -15.1384      2.00000
    169     -15.1095      2.00000
    170     -15.0937      2.00000
    171     -15.0748      2.00000
    172     -15.0665      2.00000
    173     -15.0485      2.00000
    174     -15.0388      2.00000
    175     -15.0305      2.00000
    176     -15.0074      2.00000
    177     -14.9959      2.00000
    178     -14.9850      2.00000
    179     -14.9755      2.00000
    180     -14.9529      2.00000
    181     -14.9306      2.00000
    182     -14.9192      2.00000
    183     -14.9087      2.00000
    184     -14.8935      2.00000
    185     -14.8805      2.00000
    186     -14.8622      2.00000
    187     -14.8541      2.00000
    188     -14.8448      2.00000
    189     -14.8218      2.00000
    190     -14.7909      2.00000
    191     -14.7731      2.00000
    192     -14.7666      2.00000
    193     -14.7513      2.00000
    194     -14.7305      2.00000
    195     -14.7188      2.00000
    196     -14.5485      2.00000
    197     -14.5298      2.00000
    198     -14.4524      2.00000
    199      -6.4622      2.00000
    200      -5.4395      2.00000
    201      -5.3452      2.00000
    202      -5.2470      2.00000
    203      -5.0875      2.00000
    204      -5.0790      2.00000
    205      -4.9953      2.00000
    206      -4.9787      2.00000
    207      -4.9504      2.00000
    208      -4.9292      2.00000
    209      -4.8829      2.00000
    210      -4.8024      2.00000
    211      -4.7885      2.00000
    212      -4.7447      2.00000
    213      -4.6987      2.00000
    214      -4.6771      2.00000
    215      -4.6639      2.00000
    216      -4.6015      2.00000
    217      -4.5335      2.00000
    218      -3.7449      2.00000
    219      -3.4752      2.00000
    220      -3.3822      2.00000
    221      -3.2623      2.00000
    222      -3.2051      2.00000
    223      -3.1507      2.00000
    224      -3.1302      2.00000
    225      -3.1070      2.00000
    226      -3.0918      2.00000
    227      -3.0589      2.00000
    228      -3.0151      2.00000
    229      -2.9974      2.00000
    230      -2.9596      2.00000
    231      -2.9555      2.00000
    232      -2.9414      2.00000
    233      -2.9349      2.00000
    234      -2.9043      2.00000
    235      -2.8542      2.00000
    236      -2.8319      2.00000
    237      -2.7946      2.00000
    238      -2.7713      2.00000
    239      -2.7699      2.00000
    240      -2.7420      2.00000
    241      -2.7298      2.00000
    242      -2.7215      2.00000
    243      -2.7127      2.00000
    244      -2.6985      2.00000
    245      -2.6888      2.00000
    246      -2.6704      2.00000
    247      -2.6516      2.00000
    248      -2.6332      2.00000
    249      -2.6195      2.00000
    250      -2.5922      2.00000
    251      -2.5839      2.00000
    252      -2.5797      2.00000
    253      -2.5659      2.00000
    254      -2.5330      2.00000
    255      -2.5110      2.00000
    256      -2.4881      2.00000
    257      -2.4797      2.00000
    258      -2.4429      2.00000
    259      -2.4162      2.00000
    260      -2.3946      2.00000
    261      -2.3848      2.00000
    262      -2.3717      2.00000
    263      -2.3421      2.00000
    264      -2.3340      2.00000
    265      -2.2878      2.00000
    266      -2.2775      2.00000
    267      -2.2487      2.00000
    268      -2.2174      2.00000
    269      -2.1975      2.00000
    270      -2.1898      2.00000
    271      -2.1750      2.00000
    272      -2.1466      2.00000
    273      -2.1187      2.00000
    274      -2.0802      2.00000
    275      -2.0213      2.00000
    276      -1.9309      2.00000
    277      -1.6202      2.00000
    278      -1.5116      2.00000
    279      -1.2187      2.00000
    280      -1.1368      2.00000
    281      -1.0885      2.00000
    282      -1.0484      2.00000
    283      -1.0052      2.00000
    284      -0.9916      2.00000
    285      -0.9613      2.00000
    286      -0.8662      2.00000
    287      -0.8510      2.00000
    288      -0.8404      2.00000
    289      -0.8071      2.00000
    290      -0.7810      2.00000
    291      -0.7703      2.00000
    292      -0.7402      2.00000
    293      -0.7322      2.00000
    294      -0.7179      2.00000
    295      -0.6927      2.00000
    296      -0.6817      2.00000
    297      -0.6720      2.00000
    298      -0.6409      2.00000
    299      -0.6200      2.00000
    300      -0.6084      2.00000
    301      -0.5882      2.00000
    302      -0.5566      2.00000
    303      -0.5526      2.00000
    304      -0.5458      2.00000
    305      -0.5298      2.00000
    306      -0.4919      2.00000
    307      -0.4637      2.00000
    308      -0.4609      2.00000
    309      -0.4439      2.00000
    310      -0.4249      2.00000
    311      -0.4013      2.00000
    312      -0.3773      2.00000
    313      -0.3680      2.00000
    314      -0.3656      2.00000
    315      -0.3461      2.00000
    316      -0.3336      2.00000
    317      -0.3040      2.00000
    318      -0.3019      2.00000
    319      -0.2894      2.00000
    320      -0.2831      2.00000
    321      -0.2610      2.00000
    322      -0.2351      2.00000
    323      -0.2290      2.00000
    324      -0.2236      2.00000
    325      -0.2177      2.00000
    326      -0.1957      2.00000
    327      -0.1797      2.00000
    328      -0.1640      2.00000
    329      -0.1548      2.00000
    330      -0.1351      2.00000
    331      -0.1176      2.00000
    332      -0.1172      2.00000
    333      -0.0819      2.00000
    334      -0.0730      2.00000
    335      -0.0514      2.00000
    336      -0.0210      2.00000
    337       0.0043      2.00000
    338       0.0122      2.00000
    339       0.0316      2.00000
    340       0.0431      2.00000
    341       0.0641      2.00000
    342       0.0794      2.00000
    343       0.0865      2.00000
    344       0.1193      2.00000
    345       0.1506      2.00000
    346       0.1743      2.00000
    347       0.2065      2.00000
    348       0.2158      2.00000
    349       0.2301      2.00000
    350       0.2354      2.00000
    351       0.2603      2.00000
    352       0.2796      2.00000
    353       0.3057      2.00000
    354       0.3329      2.00000
    355       0.3468      2.00000
    356       0.3801      2.00000
    357       0.4122      2.00000
    358       0.4227      2.00000
    359       0.4638      2.00000
    360       0.4763      2.00000
    361       0.4888      2.00000
    362       0.5321      2.00000
    363       0.5485      2.00000
    364       0.5592      2.00000
    365       0.6543      2.00000
    366       0.6764      2.00000
    367       0.6838      2.00000
    368       0.7039      2.00000
    369       0.7211      2.00000
    370       0.7521      2.00000
    371       0.8263      2.00000
    372       0.8608      2.00000
    373       0.9094      2.00000
    374       0.9231      2.00000
    375       0.9741      2.00000
    376       1.0022      2.00000
    377       1.0300      2.00000
    378       1.0494      2.00000
    379       1.0583      2.00000
    380       1.0894      2.00000
    381       1.1045      2.00000
    382       1.1175      2.00000
    383       1.1623      2.00000
    384       1.1663      2.00000
    385       1.1929      2.00000
    386       1.2001      2.00000
    387       1.2207      2.00000
    388       1.2407      2.00000
    389       1.2539      2.00000
    390       1.2635      2.00000
    391       1.2733      2.00000
    392       1.2856      2.00000
    393       1.2898      2.00000
    394       1.3226      2.00000
    395       1.3373      2.00000
    396       1.3487      2.00000
    397       1.3683      2.00000
    398       1.3803      2.00000
    399       1.4007      2.00000
    400       1.4038      2.00000
    401       1.4168      2.00000
    402       1.4348      2.00000
    403       1.4457      2.00000
    404       1.4707      2.00000
    405       1.4735      2.00000
    406       1.4825      2.00000
    407       1.4975      2.00000
    408       1.5110      2.00000
    409       1.5154      2.00000
    410       1.5452      2.00000
    411       1.5521      2.00000
    412       1.5707      2.00000
    413       1.6007      2.00000
    414       1.6105      2.00000
    415       1.6144      2.00000
    416       1.6268      2.00000
    417       1.6473      2.00000
    418       1.6525      2.00000
    419       1.6963      2.00000
    420       1.6987      2.00000
    421       1.7155      2.00000
    422       1.7460      2.00000
    423       1.7675      2.00000
    424       1.7855      2.00000
    425       1.7995      2.00000
    426       1.8215      2.00000
    427       1.8339      2.00000
    428       1.8777      2.00000
    429       1.9343      2.00000
    430       1.9676      2.00000
    431       1.9921      2.00000
    432       2.0467      2.00000
    433       7.2330      0.00000
    434       7.9352      0.00000
    435       8.0054      0.00000
    436       8.0709      0.00000
    437       8.0727      0.00000
    438       8.1575      0.00000
    439       8.2276      0.00000
    440       8.3577      0.00000
    441       8.4007      0.00000
    442       8.4415      0.00000
    443       8.4652      0.00000
    444       8.5193      0.00000
    445       8.5697      0.00000
    446       8.5989      0.00000
    447       8.6130      0.00000
    448       8.6253      0.00000
    449       8.6566      0.00000
    450       8.6724      0.00000
    451       8.7170      0.00000
    452       8.7413      0.00000
    453       8.7741      0.00000
    454       8.7989      0.00000
    455       8.8212      0.00000
    456       8.8275      0.00000
    457       8.8641      0.00000
    458       8.8836      0.00000
    459       8.9051      0.00000
    460       8.9136      0.00000
    461       8.9494      0.00000
    462       8.9834      0.00000
    463       8.9995      0.00000
    464       9.0074      0.00000
    465       9.0278      0.00000
    466       9.0438      0.00000
    467       9.0747      0.00000
    468       9.0908      0.00000
    469       9.1039      0.00000
    470       9.1220      0.00000
    471       9.1453      0.00000
    472       9.1606      0.00000
    473       9.1834      0.00000
    474       9.2047      0.00000
    475       9.2126      0.00000
    476       9.2243      0.00000
    477       9.2322      0.00000
    478       9.2588      0.00000
    479       9.2599      0.00000
    480       9.2721      0.00000
    481       9.3029      0.00000
    482       9.3141      0.00000
    483       9.3265      0.00000
    484       9.3371      0.00000
    485       9.3627      0.00000
    486       9.3780      0.00000
    487       9.3953      0.00000
    488       9.4044      0.00000
    489       9.4135      0.00000
    490       9.4156      0.00000
    491       9.4363      0.00000
    492       9.4426      0.00000
    493       9.4621      0.00000
    494       9.4721      0.00000
    495       9.5058      0.00000
    496       9.5136      0.00000
    497       9.5276      0.00000
    498       9.5389      0.00000
    499       9.5533      0.00000
    500       9.5715      0.00000
    501       9.5772      0.00000
    502       9.6004      0.00000
    503       9.6056      0.00000
    504       9.6174      0.00000
    505       9.6227      0.00000
    506       9.6375      0.00000
    507       9.6468      0.00000
    508       9.6601      0.00000
    509       9.6745      0.00000
    510       9.6876      0.00000
    511       9.7027      0.00000
    512       9.7084      0.00000
    513       9.7134      0.00000
    514       9.7352      0.00000
    515       9.7689      0.00000
    516       9.7871      0.00000
    517       9.8062      0.00000
    518       9.8165      0.00000
    519       9.8380      0.00000
    520       9.8537      0.00000
    521       9.8542      0.00000
    522       9.8855      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2754      2.00000
      3     -36.2302      2.00000
      4     -36.1864      2.00000
      5     -36.1631      2.00000
      6     -36.1298      2.00000
      7     -36.1104      2.00000
      8     -35.9544      2.00000
      9     -35.8990      2.00000
     10     -35.8730      2.00000
     11     -35.8558      2.00000
     12     -35.8101      2.00000
     13     -35.7751      2.00000
     14     -35.7542      2.00000
     15     -35.7460      2.00000
     16     -35.7347      2.00000
     17     -35.7246      2.00000
     18     -35.7091      2.00000
     19     -35.6934      2.00000
     20     -35.6812      2.00000
     21     -35.6651      2.00000
     22     -35.5380      2.00000
     23     -35.5340      2.00000
     24     -35.5264      2.00000
     25     -35.5197      2.00000
     26     -35.4971      2.00000
     27     -35.4948      2.00000
     28     -35.4302      2.00000
     29     -35.4280      2.00000
     30     -35.4246      2.00000
     31     -18.8448      2.00000
     32     -18.6535      2.00000
     33     -18.5911      2.00000
     34     -18.3746      2.00000
     35     -18.3705      2.00000
     36     -18.3277      2.00000
     37     -18.3106      2.00000
     38     -18.2617      2.00000
     39     -18.2275      2.00000
     40     -18.2061      2.00000
     41     -18.1174      2.00000
     42     -18.1020      2.00000
     43     -18.0413      2.00000
     44     -18.0272      2.00000
     45     -18.0139      2.00000
     46     -17.9913      2.00000
     47     -17.9827      2.00000
     48     -17.9159      2.00000
     49     -17.8483      2.00000
     50     -17.6539      2.00000
     51     -17.6272      2.00000
     52     -17.5756      2.00000
     53     -17.5259      2.00000
     54     -17.4838      2.00000
     55     -17.4605      2.00000
     56     -17.4390      2.00000
     57     -17.4249      2.00000
     58     -17.3941      2.00000
     59     -17.3632      2.00000
     60     -17.3394      2.00000
     61     -17.3197      2.00000
     62     -17.3004      2.00000
     63     -17.2690      2.00000
     64     -17.2292      2.00000
     65     -17.2235      2.00000
     66     -17.2171      2.00000
     67     -17.2110      2.00000
     68     -17.1954      2.00000
     69     -17.1859      2.00000
     70     -17.1705      2.00000
     71     -17.1647      2.00000
     72     -17.1323      2.00000
     73     -17.1179      2.00000
     74     -17.1032      2.00000
     75     -17.0807      2.00000
     76     -17.0656      2.00000
     77     -17.0554      2.00000
     78     -17.0428      2.00000
     79     -17.0300      2.00000
     80     -17.0261      2.00000
     81     -17.0117      2.00000
     82     -17.0072      2.00000
     83     -16.9995      2.00000
     84     -16.9882      2.00000
     85     -16.9742      2.00000
     86     -16.9674      2.00000
     87     -16.9639      2.00000
     88     -16.9603      2.00000
     89     -16.9511      2.00000
     90     -16.9372      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8912      2.00000
     94     -16.8860      2.00000
     95     -16.8760      2.00000
     96     -16.8647      2.00000
     97     -16.8530      2.00000
     98     -16.8425      2.00000
     99     -16.8414      2.00000
    100     -16.8249      2.00000
    101     -16.8208      2.00000
    102     -16.8123      2.00000
    103     -16.7904      2.00000
    104     -16.7882      2.00000
    105     -16.7858      2.00000
    106     -16.7754      2.00000
    107     -16.7672      2.00000
    108     -16.7543      2.00000
    109     -16.7472      2.00000
    110     -16.7384      2.00000
    111     -16.7330      2.00000
    112     -16.7212      2.00000
    113     -16.7091      2.00000
    114     -16.6960      2.00000
    115     -16.6932      2.00000
    116     -16.6863      2.00000
    117     -16.6782      2.00000
    118     -16.6611      2.00000
    119     -16.6442      2.00000
    120     -16.6349      2.00000
    121     -16.6244      2.00000
    122     -16.6131      2.00000
    123     -16.5934      2.00000
    124     -16.5914      2.00000
    125     -16.5755      2.00000
    126     -16.5669      2.00000
    127     -16.5635      2.00000
    128     -16.5506      2.00000
    129     -16.5445      2.00000
    130     -16.5371      2.00000
    131     -16.5263      2.00000
    132     -16.4876      2.00000
    133     -16.4644      2.00000
    134     -16.4340      2.00000
    135     -16.4277      2.00000
    136     -16.3978      2.00000
    137     -16.3945      2.00000
    138     -16.3615      2.00000
    139     -16.3330      2.00000
    140     -15.8385      2.00000
    141     -15.7539      2.00000
    142     -15.7332      2.00000
    143     -15.6815      2.00000
    144     -15.5880      2.00000
    145     -15.5538      2.00000
    146     -15.5290      2.00000
    147     -15.4992      2.00000
    148     -15.4301      2.00000
    149     -15.4036      2.00000
    150     -15.3917      2.00000
    151     -15.3832      2.00000
    152     -15.3767      2.00000
    153     -15.3435      2.00000
    154     -15.3265      2.00000
    155     -15.3158      2.00000
    156     -15.2869      2.00000
    157     -15.2655      2.00000
    158     -15.2373      2.00000
    159     -15.2193      2.00000
    160     -15.2149      2.00000
    161     -15.1961      2.00000
    162     -15.1951      2.00000
    163     -15.1829      2.00000
    164     -15.1776      2.00000
    165     -15.1724      2.00000
    166     -15.1647      2.00000
    167     -15.1588      2.00000
    168     -15.1361      2.00000
    169     -15.1098      2.00000
    170     -15.0969      2.00000
    171     -15.0760      2.00000
    172     -15.0663      2.00000
    173     -15.0469      2.00000
    174     -15.0391      2.00000
    175     -15.0247      2.00000
    176     -15.0027      2.00000
    177     -14.9965      2.00000
    178     -14.9876      2.00000
    179     -14.9726      2.00000
    180     -14.9546      2.00000
    181     -14.9307      2.00000
    182     -14.9221      2.00000
    183     -14.9063      2.00000
    184     -14.8921      2.00000
    185     -14.8869      2.00000
    186     -14.8640      2.00000
    187     -14.8527      2.00000
    188     -14.8391      2.00000
    189     -14.8242      2.00000
    190     -14.7885      2.00000
    191     -14.7733      2.00000
    192     -14.7633      2.00000
    193     -14.7565      2.00000
    194     -14.7304      2.00000
    195     -14.7191      2.00000
    196     -14.5489      2.00000
    197     -14.5297      2.00000
    198     -14.4524      2.00000
    199      -6.4604      2.00000
    200      -5.4314      2.00000
    201      -5.3151      2.00000
    202      -5.3008      2.00000
    203      -5.0884      2.00000
    204      -5.0751      2.00000
    205      -4.9876      2.00000
    206      -4.9624      2.00000
    207      -4.9562      2.00000
    208      -4.9339      2.00000
    209      -4.8803      2.00000
    210      -4.7990      2.00000
    211      -4.7892      2.00000
    212      -4.7483      2.00000
    213      -4.7012      2.00000
    214      -4.6736      2.00000
    215      -4.6648      2.00000
    216      -4.6027      2.00000
    217      -4.5342      2.00000
    218      -3.6840      2.00000
    219      -3.4952      2.00000
    220      -3.4004      2.00000
    221      -3.2734      2.00000
    222      -3.2488      2.00000
    223      -3.1908      2.00000
    224      -3.1396      2.00000
    225      -3.0896      2.00000
    226      -3.0717      2.00000
    227      -3.0450      2.00000
    228      -3.0066      2.00000
    229      -2.9820      2.00000
    230      -2.9763      2.00000
    231      -2.9639      2.00000
    232      -2.9563      2.00000
    233      -2.9157      2.00000
    234      -2.9023      2.00000
    235      -2.8615      2.00000
    236      -2.8213      2.00000
    237      -2.8016      2.00000
    238      -2.7918      2.00000
    239      -2.7671      2.00000
    240      -2.7356      2.00000
    241      -2.7272      2.00000
    242      -2.7200      2.00000
    243      -2.7144      2.00000
    244      -2.7002      2.00000
    245      -2.6907      2.00000
    246      -2.6839      2.00000
    247      -2.6481      2.00000
    248      -2.6326      2.00000
    249      -2.6181      2.00000
    250      -2.5888      2.00000
    251      -2.5816      2.00000
    252      -2.5643      2.00000
    253      -2.5549      2.00000
    254      -2.5369      2.00000
    255      -2.5112      2.00000
    256      -2.4936      2.00000
    257      -2.4743      2.00000
    258      -2.4429      2.00000
    259      -2.4174      2.00000
    260      -2.3866      2.00000
    261      -2.3833      2.00000
    262      -2.3718      2.00000
    263      -2.3398      2.00000
    264      -2.3287      2.00000
    265      -2.3028      2.00000
    266      -2.2811      2.00000
    267      -2.2433      2.00000
    268      -2.2155      2.00000
    269      -2.1974      2.00000
    270      -2.1810      2.00000
    271      -2.1738      2.00000
    272      -2.1422      2.00000
    273      -2.1206      2.00000
    274      -2.0828      2.00000
    275      -2.0188      2.00000
    276      -1.9325      2.00000
    277      -1.6202      2.00000
    278      -1.4669      2.00000
    279      -1.2217      2.00000
    280      -1.1635      2.00000
    281      -1.0977      2.00000
    282      -1.0729      2.00000
    283      -0.9946      2.00000
    284      -0.9874      2.00000
    285      -0.9530      2.00000
    286      -0.8784      2.00000
    287      -0.8534      2.00000
    288      -0.8410      2.00000
    289      -0.7998      2.00000
    290      -0.7884      2.00000
    291      -0.7657      2.00000
    292      -0.7424      2.00000
    293      -0.7346      2.00000
    294      -0.7250      2.00000
    295      -0.6887      2.00000
    296      -0.6730      2.00000
    297      -0.6567      2.00000
    298      -0.6452      2.00000
    299      -0.6302      2.00000
    300      -0.6213      2.00000
    301      -0.5957      2.00000
    302      -0.5613      2.00000
    303      -0.5489      2.00000
    304      -0.5431      2.00000
    305      -0.5350      2.00000
    306      -0.4932      2.00000
    307      -0.4768      2.00000
    308      -0.4530      2.00000
    309      -0.4496      2.00000
    310      -0.4213      2.00000
    311      -0.3900      2.00000
    312      -0.3883      2.00000
    313      -0.3804      2.00000
    314      -0.3621      2.00000
    315      -0.3380      2.00000
    316      -0.3218      2.00000
    317      -0.3060      2.00000
    318      -0.2987      2.00000
    319      -0.2838      2.00000
    320      -0.2754      2.00000
    321      -0.2660      2.00000
    322      -0.2432      2.00000
    323      -0.2335      2.00000
    324      -0.2252      2.00000
    325      -0.2096      2.00000
    326      -0.2052      2.00000
    327      -0.1778      2.00000
    328      -0.1569      2.00000
    329      -0.1520      2.00000
    330      -0.1398      2.00000
    331      -0.1155      2.00000
    332      -0.1114      2.00000
    333      -0.0813      2.00000
    334      -0.0687      2.00000
    335      -0.0395      2.00000
    336      -0.0140      2.00000
    337      -0.0039      2.00000
    338       0.0147      2.00000
    339       0.0232      2.00000
    340       0.0484      2.00000
    341       0.0661      2.00000
    342       0.0736      2.00000
    343       0.0762      2.00000
    344       0.1375      2.00000
    345       0.1557      2.00000
    346       0.1620      2.00000
    347       0.2024      2.00000
    348       0.2105      2.00000
    349       0.2301      2.00000
    350       0.2450      2.00000
    351       0.2544      2.00000
    352       0.2785      2.00000
    353       0.3093      2.00000
    354       0.3356      2.00000
    355       0.3412      2.00000
    356       0.3859      2.00000
    357       0.4076      2.00000
    358       0.4316      2.00000
    359       0.4497      2.00000
    360       0.4823      2.00000
    361       0.4917      2.00000
    362       0.5183      2.00000
    363       0.5516      2.00000
    364       0.5609      2.00000
    365       0.6508      2.00000
    366       0.6830      2.00000
    367       0.6974      2.00000
    368       0.7103      2.00000
    369       0.7249      2.00000
    370       0.7549      2.00000
    371       0.8403      2.00000
    372       0.8603      2.00000
    373       0.9082      2.00000
    374       0.9431      2.00000
    375       0.9579      2.00000
    376       1.0010      2.00000
    377       1.0172      2.00000
    378       1.0425      2.00000
    379       1.0595      2.00000
    380       1.0941      2.00000
    381       1.1078      2.00000
    382       1.1274      2.00000
    383       1.1487      2.00000
    384       1.1537      2.00000
    385       1.1783      2.00000
    386       1.2126      2.00000
    387       1.2230      2.00000
    388       1.2438      2.00000
    389       1.2483      2.00000
    390       1.2593      2.00000
    391       1.2669      2.00000
    392       1.2886      2.00000
    393       1.3038      2.00000
    394       1.3282      2.00000
    395       1.3351      2.00000
    396       1.3469      2.00000
    397       1.3760      2.00000
    398       1.3814      2.00000
    399       1.3916      2.00000
    400       1.4107      2.00000
    401       1.4168      2.00000
    402       1.4335      2.00000
    403       1.4436      2.00000
    404       1.4550      2.00000
    405       1.4693      2.00000
    406       1.4838      2.00000
    407       1.4940      2.00000
    408       1.5067      2.00000
    409       1.5205      2.00000
    410       1.5339      2.00000
    411       1.5562      2.00000
    412       1.5813      2.00000
    413       1.5906      2.00000
    414       1.6128      2.00000
    415       1.6203      2.00000
    416       1.6277      2.00000
    417       1.6445      2.00000
    418       1.6669      2.00000
    419       1.6874      2.00000
    420       1.7065      2.00000
    421       1.7225      2.00000
    422       1.7475      2.00000
    423       1.7613      2.00000
    424       1.7881      2.00000
    425       1.8048      2.00000
    426       1.8214      2.00000
    427       1.8335      2.00000
    428       1.8783      2.00000
    429       1.9325      2.00000
    430       1.9688      2.00000
    431       1.9916      2.00000
    432       2.0452      2.00000
    433       7.2406      0.00000
    434       7.8697      0.00000
    435       8.0174      0.00000
    436       8.0860      0.00000
    437       8.0979      0.00000
    438       8.1299      0.00000
    439       8.2826      0.00000
    440       8.3772      0.00000
    441       8.3808      0.00000
    442       8.4393      0.00000
    443       8.4663      0.00000
    444       8.5057      0.00000
    445       8.5323      0.00000
    446       8.5801      0.00000
    447       8.6293      0.00000
    448       8.6462      0.00000
    449       8.6749      0.00000
    450       8.7080      0.00000
    451       8.7471      0.00000
    452       8.7481      0.00000
    453       8.7554      0.00000
    454       8.7858      0.00000
    455       8.8227      0.00000
    456       8.8429      0.00000
    457       8.8789      0.00000
    458       8.8939      0.00000
    459       8.9115      0.00000
    460       8.9250      0.00000
    461       8.9407      0.00000
    462       8.9451      0.00000
    463       8.9864      0.00000
    464       9.0079      0.00000
    465       9.0351      0.00000
    466       9.0402      0.00000
    467       9.0634      0.00000
    468       9.0819      0.00000
    469       9.1038      0.00000
    470       9.1125      0.00000
    471       9.1355      0.00000
    472       9.1459      0.00000
    473       9.1656      0.00000
    474       9.1777      0.00000
    475       9.1935      0.00000
    476       9.2176      0.00000
    477       9.2269      0.00000
    478       9.2453      0.00000
    479       9.2709      0.00000
    480       9.2852      0.00000
    481       9.2977      0.00000
    482       9.3113      0.00000
    483       9.3272      0.00000
    484       9.3416      0.00000
    485       9.3592      0.00000
    486       9.3653      0.00000
    487       9.3779      0.00000
    488       9.3811      0.00000
    489       9.4046      0.00000
    490       9.4233      0.00000
    491       9.4394      0.00000
    492       9.4530      0.00000
    493       9.4553      0.00000
    494       9.4930      0.00000
    495       9.5081      0.00000
    496       9.5177      0.00000
    497       9.5311      0.00000
    498       9.5534      0.00000
    499       9.5570      0.00000
    500       9.5622      0.00000
    501       9.5782      0.00000
    502       9.5945      0.00000
    503       9.5981      0.00000
    504       9.6073      0.00000
    505       9.6273      0.00000
    506       9.6354      0.00000
    507       9.6434      0.00000
    508       9.6535      0.00000
    509       9.6743      0.00000
    510       9.6915      0.00000
    511       9.6991      0.00000
    512       9.7179      0.00000
    513       9.7214      0.00000
    514       9.7434      0.00000
    515       9.7559      0.00000
    516       9.7683      0.00000
    517       9.8124      0.00000
    518       9.8291      0.00000
    519       9.8457      0.00000
    520       9.8569      0.00000
    521       9.8638      0.00000
    522       9.8846      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2754      2.00000
      3     -36.2302      2.00000
      4     -36.1864      2.00000
      5     -36.1631      2.00000
      6     -36.1298      2.00000
      7     -36.1104      2.00000
      8     -35.9544      2.00000
      9     -35.8990      2.00000
     10     -35.8730      2.00000
     11     -35.8558      2.00000
     12     -35.8101      2.00000
     13     -35.7751      2.00000
     14     -35.7542      2.00000
     15     -35.7460      2.00000
     16     -35.7347      2.00000
     17     -35.7246      2.00000
     18     -35.7091      2.00000
     19     -35.6934      2.00000
     20     -35.6812      2.00000
     21     -35.6651      2.00000
     22     -35.5380      2.00000
     23     -35.5340      2.00000
     24     -35.5264      2.00000
     25     -35.5197      2.00000
     26     -35.4971      2.00000
     27     -35.4948      2.00000
     28     -35.4302      2.00000
     29     -35.4280      2.00000
     30     -35.4246      2.00000
     31     -18.8248      2.00000
     32     -18.6561      2.00000
     33     -18.6068      2.00000
     34     -18.3801      2.00000
     35     -18.3770      2.00000
     36     -18.3369      2.00000
     37     -18.2919      2.00000
     38     -18.2721      2.00000
     39     -18.2343      2.00000
     40     -18.2074      2.00000
     41     -18.1155      2.00000
     42     -18.0995      2.00000
     43     -18.0370      2.00000
     44     -18.0357      2.00000
     45     -18.0171      2.00000
     46     -17.9982      2.00000
     47     -17.9783      2.00000
     48     -17.9080      2.00000
     49     -17.8494      2.00000
     50     -17.6745      2.00000
     51     -17.5775      2.00000
     52     -17.5545      2.00000
     53     -17.5276      2.00000
     54     -17.5140      2.00000
     55     -17.4771      2.00000
     56     -17.4160      2.00000
     57     -17.3989      2.00000
     58     -17.3812      2.00000
     59     -17.3546      2.00000
     60     -17.3395      2.00000
     61     -17.3284      2.00000
     62     -17.3132      2.00000
     63     -17.2898      2.00000
     64     -17.2378      2.00000
     65     -17.2178      2.00000
     66     -17.2142      2.00000
     67     -17.2103      2.00000
     68     -17.1909      2.00000
     69     -17.1770      2.00000
     70     -17.1750      2.00000
     71     -17.1637      2.00000
     72     -17.1363      2.00000
     73     -17.1267      2.00000
     74     -17.1135      2.00000
     75     -17.0862      2.00000
     76     -17.0744      2.00000
     77     -17.0618      2.00000
     78     -17.0417      2.00000
     79     -17.0323      2.00000
     80     -17.0209      2.00000
     81     -17.0135      2.00000
     82     -17.0077      2.00000
     83     -16.9974      2.00000
     84     -16.9826      2.00000
     85     -16.9712      2.00000
     86     -16.9648      2.00000
     87     -16.9543      2.00000
     88     -16.9522      2.00000
     89     -16.9477      2.00000
     90     -16.9308      2.00000
     91     -16.9220      2.00000
     92     -16.9149      2.00000
     93     -16.8994      2.00000
     94     -16.8949      2.00000
     95     -16.8840      2.00000
     96     -16.8646      2.00000
     97     -16.8598      2.00000
     98     -16.8482      2.00000
     99     -16.8353      2.00000
    100     -16.8268      2.00000
    101     -16.8204      2.00000
    102     -16.8034      2.00000
    103     -16.7909      2.00000
    104     -16.7841      2.00000
    105     -16.7772      2.00000
    106     -16.7746      2.00000
    107     -16.7669      2.00000
    108     -16.7624      2.00000
    109     -16.7416      2.00000
    110     -16.7343      2.00000
    111     -16.7272      2.00000
    112     -16.7183      2.00000
    113     -16.7078      2.00000
    114     -16.6974      2.00000
    115     -16.6963      2.00000
    116     -16.6792      2.00000
    117     -16.6749      2.00000
    118     -16.6706      2.00000
    119     -16.6477      2.00000
    120     -16.6390      2.00000
    121     -16.6216      2.00000
    122     -16.6132      2.00000
    123     -16.5958      2.00000
    124     -16.5900      2.00000
    125     -16.5822      2.00000
    126     -16.5686      2.00000
    127     -16.5630      2.00000
    128     -16.5496      2.00000
    129     -16.5420      2.00000
    130     -16.5392      2.00000
    131     -16.5294      2.00000
    132     -16.4829      2.00000
    133     -16.4649      2.00000
    134     -16.4299      2.00000
    135     -16.4283      2.00000
    136     -16.3973      2.00000
    137     -16.3964      2.00000
    138     -16.3625      2.00000
    139     -16.3323      2.00000
    140     -15.8588      2.00000
    141     -15.7394      2.00000
    142     -15.7279      2.00000
    143     -15.6732      2.00000
    144     -15.5890      2.00000
    145     -15.5550      2.00000
    146     -15.5340      2.00000
    147     -15.4800      2.00000
    148     -15.4499      2.00000
    149     -15.4073      2.00000
    150     -15.4047      2.00000
    151     -15.3703      2.00000
    152     -15.3547      2.00000
    153     -15.3404      2.00000
    154     -15.3314      2.00000
    155     -15.3217      2.00000
    156     -15.2877      2.00000
    157     -15.2745      2.00000
    158     -15.2378      2.00000
    159     -15.2181      2.00000
    160     -15.2068      2.00000
    161     -15.2043      2.00000
    162     -15.1962      2.00000
    163     -15.1905      2.00000
    164     -15.1733      2.00000
    165     -15.1695      2.00000
    166     -15.1683      2.00000
    167     -15.1615      2.00000
    168     -15.1310      2.00000
    169     -15.1082      2.00000
    170     -15.0927      2.00000
    171     -15.0812      2.00000
    172     -15.0680      2.00000
    173     -15.0456      2.00000
    174     -15.0416      2.00000
    175     -15.0239      2.00000
    176     -15.0063      2.00000
    177     -14.9944      2.00000
    178     -14.9819      2.00000
    179     -14.9767      2.00000
    180     -14.9555      2.00000
    181     -14.9299      2.00000
    182     -14.9183      2.00000
    183     -14.9113      2.00000
    184     -14.8884      2.00000
    185     -14.8860      2.00000
    186     -14.8611      2.00000
    187     -14.8556      2.00000
    188     -14.8425      2.00000
    189     -14.8201      2.00000
    190     -14.7909      2.00000
    191     -14.7759      2.00000
    192     -14.7641      2.00000
    193     -14.7545      2.00000
    194     -14.7307      2.00000
    195     -14.7204      2.00000
    196     -14.5482      2.00000
    197     -14.5291      2.00000
    198     -14.4528      2.00000
    199      -6.4559      2.00000
    200      -5.4353      2.00000
    201      -5.3610      2.00000
    202      -5.2455      2.00000
    203      -5.0804      2.00000
    204      -5.0799      2.00000
    205      -4.9878      2.00000
    206      -4.9681      2.00000
    207      -4.9657      2.00000
    208      -4.9338      2.00000
    209      -4.8768      2.00000
    210      -4.7972      2.00000
    211      -4.7910      2.00000
    212      -4.7490      2.00000
    213      -4.7081      2.00000
    214      -4.6742      2.00000
    215      -4.6591      2.00000
    216      -4.5989      2.00000
    217      -4.5352      2.00000
    218      -3.6869      2.00000
    219      -3.4498      2.00000
    220      -3.3976      2.00000
    221      -3.2750      2.00000
    222      -3.2412      2.00000
    223      -3.1601      2.00000
    224      -3.1074      2.00000
    225      -3.0973      2.00000
    226      -3.0795      2.00000
    227      -3.0740      2.00000
    228      -3.0145      2.00000
    229      -2.9986      2.00000
    230      -2.9768      2.00000
    231      -2.9572      2.00000
    232      -2.9330      2.00000
    233      -2.9195      2.00000
    234      -2.9004      2.00000
    235      -2.8632      2.00000
    236      -2.8242      2.00000
    237      -2.8170      2.00000
    238      -2.7871      2.00000
    239      -2.7628      2.00000
    240      -2.7507      2.00000
    241      -2.7448      2.00000
    242      -2.7314      2.00000
    243      -2.7184      2.00000
    244      -2.7027      2.00000
    245      -2.6955      2.00000
    246      -2.6661      2.00000
    247      -2.6600      2.00000
    248      -2.6322      2.00000
    249      -2.6166      2.00000
    250      -2.5921      2.00000
    251      -2.5754      2.00000
    252      -2.5680      2.00000
    253      -2.5559      2.00000
    254      -2.5511      2.00000
    255      -2.5100      2.00000
    256      -2.4920      2.00000
    257      -2.4744      2.00000
    258      -2.4405      2.00000
    259      -2.4109      2.00000
    260      -2.3957      2.00000
    261      -2.3880      2.00000
    262      -2.3746      2.00000
    263      -2.3407      2.00000
    264      -2.3330      2.00000
    265      -2.2961      2.00000
    266      -2.2798      2.00000
    267      -2.2505      2.00000
    268      -2.2213      2.00000
    269      -2.1990      2.00000
    270      -2.1858      2.00000
    271      -2.1802      2.00000
    272      -2.1456      2.00000
    273      -2.1193      2.00000
    274      -2.0771      2.00000
    275      -2.0148      2.00000
    276      -1.9310      2.00000
    277      -1.6217      2.00000
    278      -1.5344      2.00000
    279      -1.2262      2.00000
    280      -1.1333      2.00000
    281      -1.0833      2.00000
    282      -1.0433      2.00000
    283      -0.9798      2.00000
    284      -0.9747      2.00000
    285      -0.9539      2.00000
    286      -0.9003      2.00000
    287      -0.8680      2.00000
    288      -0.8171      2.00000
    289      -0.8076      2.00000
    290      -0.7840      2.00000
    291      -0.7674      2.00000
    292      -0.7623      2.00000
    293      -0.7188      2.00000
    294      -0.7166      2.00000
    295      -0.6973      2.00000
    296      -0.6843      2.00000
    297      -0.6752      2.00000
    298      -0.6490      2.00000
    299      -0.6292      2.00000
    300      -0.6210      2.00000
    301      -0.6088      2.00000
    302      -0.5577      2.00000
    303      -0.5464      2.00000
    304      -0.5379      2.00000
    305      -0.5212      2.00000
    306      -0.4911      2.00000
    307      -0.4683      2.00000
    308      -0.4553      2.00000
    309      -0.4409      2.00000
    310      -0.4246      2.00000
    311      -0.3816      2.00000
    312      -0.3780      2.00000
    313      -0.3734      2.00000
    314      -0.3544      2.00000
    315      -0.3455      2.00000
    316      -0.3182      2.00000
    317      -0.3095      2.00000
    318      -0.2971      2.00000
    319      -0.2886      2.00000
    320      -0.2772      2.00000
    321      -0.2653      2.00000
    322      -0.2461      2.00000
    323      -0.2344      2.00000
    324      -0.2228      2.00000
    325      -0.2116      2.00000
    326      -0.2066      2.00000
    327      -0.1800      2.00000
    328      -0.1681      2.00000
    329      -0.1400      2.00000
    330      -0.1286      2.00000
    331      -0.1228      2.00000
    332      -0.1154      2.00000
    333      -0.0888      2.00000
    334      -0.0657      2.00000
    335      -0.0554      2.00000
    336      -0.0139      2.00000
    337       0.0074      2.00000
    338       0.0120      2.00000
    339       0.0292      2.00000
    340       0.0469      2.00000
    341       0.0746      2.00000
    342       0.0832      2.00000
    343       0.0887      2.00000
    344       0.1240      2.00000
    345       0.1576      2.00000
    346       0.1700      2.00000
    347       0.1990      2.00000
    348       0.2148      2.00000
    349       0.2233      2.00000
    350       0.2457      2.00000
    351       0.2521      2.00000
    352       0.2800      2.00000
    353       0.3046      2.00000
    354       0.3367      2.00000
    355       0.3505      2.00000
    356       0.3848      2.00000
    357       0.4082      2.00000
    358       0.4253      2.00000
    359       0.4545      2.00000
    360       0.4778      2.00000
    361       0.4933      2.00000
    362       0.5263      2.00000
    363       0.5514      2.00000
    364       0.5560      2.00000
    365       0.6516      2.00000
    366       0.6581      2.00000
    367       0.6805      2.00000
    368       0.7080      2.00000
    369       0.7238      2.00000
    370       0.8112      2.00000
    371       0.8424      2.00000
    372       0.8648      2.00000
    373       0.9085      2.00000
    374       0.9237      2.00000
    375       0.9612      2.00000
    376       0.9991      2.00000
    377       1.0199      2.00000
    378       1.0435      2.00000
    379       1.0493      2.00000
    380       1.0771      2.00000
    381       1.0895      2.00000
    382       1.1039      2.00000
    383       1.1504      2.00000
    384       1.1747      2.00000
    385       1.1975      2.00000
    386       1.2104      2.00000
    387       1.2252      2.00000
    388       1.2440      2.00000
    389       1.2500      2.00000
    390       1.2585      2.00000
    391       1.2725      2.00000
    392       1.2846      2.00000
    393       1.2967      2.00000
    394       1.3284      2.00000
    395       1.3422      2.00000
    396       1.3470      2.00000
    397       1.3721      2.00000
    398       1.3955      2.00000
    399       1.3959      2.00000
    400       1.4073      2.00000
    401       1.4186      2.00000
    402       1.4321      2.00000
    403       1.4340      2.00000
    404       1.4656      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5102      2.00000
    408       1.5143      2.00000
    409       1.5238      2.00000
    410       1.5344      2.00000
    411       1.5570      2.00000
    412       1.5732      2.00000
    413       1.5978      2.00000
    414       1.6094      2.00000
    415       1.6157      2.00000
    416       1.6250      2.00000
    417       1.6464      2.00000
    418       1.6636      2.00000
    419       1.6927      2.00000
    420       1.7012      2.00000
    421       1.7134      2.00000
    422       1.7365      2.00000
    423       1.7668      2.00000
    424       1.7818      2.00000
    425       1.8057      2.00000
    426       1.8200      2.00000
    427       1.8389      2.00000
    428       1.8737      2.00000
    429       1.9348      2.00000
    430       1.9691      2.00000
    431       1.9921      2.00000
    432       2.0452      2.00000
    433       7.1907      0.00000
    434       7.9284      0.00000
    435       7.9906      0.00000
    436       8.0581      0.00000
    437       8.1018      0.00000
    438       8.1346      0.00000
    439       8.2702      0.00000
    440       8.3352      0.00000
    441       8.3977      0.00000
    442       8.4709      0.00000
    443       8.4928      0.00000
    444       8.5171      0.00000
    445       8.5670      0.00000
    446       8.6012      0.00000
    447       8.6090      0.00000
    448       8.6305      0.00000
    449       8.6636      0.00000
    450       8.6930      0.00000
    451       8.7103      0.00000
    452       8.7440      0.00000
    453       8.7640      0.00000
    454       8.8049      0.00000
    455       8.8236      0.00000
    456       8.8473      0.00000
    457       8.8554      0.00000
    458       8.8801      0.00000
    459       8.8970      0.00000
    460       8.9443      0.00000
    461       8.9616      0.00000
    462       8.9775      0.00000
    463       8.9976      0.00000
    464       9.0167      0.00000
    465       9.0315      0.00000
    466       9.0460      0.00000
    467       9.0545      0.00000
    468       9.0932      0.00000
    469       9.1084      0.00000
    470       9.1373      0.00000
    471       9.1463      0.00000
    472       9.1612      0.00000
    473       9.1887      0.00000
    474       9.1943      0.00000
    475       9.2181      0.00000
    476       9.2254      0.00000
    477       9.2309      0.00000
    478       9.2403      0.00000
    479       9.2507      0.00000
    480       9.2653      0.00000
    481       9.2955      0.00000
    482       9.3037      0.00000
    483       9.3318      0.00000
    484       9.3446      0.00000
    485       9.3606      0.00000
    486       9.3663      0.00000
    487       9.3701      0.00000
    488       9.3944      0.00000
    489       9.4021      0.00000
    490       9.4101      0.00000
    491       9.4251      0.00000
    492       9.4329      0.00000
    493       9.4669      0.00000
    494       9.4754      0.00000
    495       9.4991      0.00000
    496       9.5226      0.00000
    497       9.5406      0.00000
    498       9.5450      0.00000
    499       9.5690      0.00000
    500       9.5744      0.00000
    501       9.5868      0.00000
    502       9.5979      0.00000
    503       9.6004      0.00000
    504       9.6147      0.00000
    505       9.6295      0.00000
    506       9.6492      0.00000
    507       9.6538      0.00000
    508       9.6668      0.00000
    509       9.6873      0.00000
    510       9.6998      0.00000
    511       9.7050      0.00000
    512       9.7165      0.00000
    513       9.7241      0.00000
    514       9.7423      0.00000
    515       9.7594      0.00000
    516       9.7817      0.00000
    517       9.8028      0.00000
    518       9.8107      0.00000
    519       9.8285      0.00000
    520       9.8523      0.00000
    521       9.8666      0.00000
    522       9.8742      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.146   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.43654-16760.31365-15824.33050     8.98032    -2.31641   -53.34863
  Hartree  5564.63361  5661.34132  6098.75207     5.93021     4.38662   -25.61488
  E(xc)   -4053.96443 -4053.26936 -4048.91590     0.14377    -0.24837    -0.11635
  Local   -1894.05532 -2165.33872 -3466.79963   -10.70759    -9.10380    73.21720
  n-local -2183.56081 -2183.00867 -2199.79575     0.38363     0.97977    -0.76756
  augment  1164.16809  1163.38100  1164.48674    -0.35683     0.29505     0.49703
  Kinetic 15140.66300 15123.12854 15063.02328    -7.45374     4.98595     5.99039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.64892   -50.17606   -49.67620    -3.08024    -1.02119    -0.14280
  in kB     -47.57246   -49.06581   -48.57702    -3.01209    -0.99860    -0.13964
  external pressure =      -48.41 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.370E+01 0.101E+03   -.113E+03 0.594E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.564E-04 -.112E-04 -.577E-04
   0.970E+02 0.459E+01 0.979E+02   -.117E+03 0.338E+01 -.124E+03   0.201E+02 -.797E+01 0.265E+02   -.911E-04 -.480E-05 0.199E-03
   0.107E+03 0.858E+01 0.908E+02   -.125E+03 0.155E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.197E-03 -.466E-04 -.540E-04
   -.885E+02 0.441E+01 -.977E+02   0.105E+03 -.158E+02 0.124E+03   -.164E+02 0.114E+02 -.261E+02   0.610E-04 0.178E-04 0.447E-04
   -.113E+03 0.399E+01 -.106E+03   0.132E+03 -.131E+02 0.133E+03   -.191E+02 0.907E+01 -.274E+02   0.147E-03 0.672E-04 0.775E-04
   -.898E+02 -.125E+01 -.992E+02   0.107E+03 -.931E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.279E-04 0.262E-04 -.130E-03
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.895E+00 0.199E+02 0.265E+02   0.123E-04 -.530E-04 -.131E-03
   -.548E+02 0.759E+02 0.991E+02   0.585E+02 -.965E+02 -.126E+03   -.368E+01 0.206E+02 0.271E+02   0.585E-04 -.678E-04 0.104E-03
   -.634E+02 0.899E+02 0.846E+02   0.638E+02 -.110E+03 -.110E+03   -.332E+00 0.202E+02 0.250E+02   0.176E-03 -.717E-04 -.101E-03
   0.399E+02 -.736E+02 -.100E+03   -.388E+02 0.933E+02 0.127E+03   -.117E+01 -.196E+02 -.266E+02   -.756E-04 -.443E-04 -.855E-04
   0.679E+02 -.889E+02 -.105E+03   -.708E+02 0.110E+03 0.132E+03   0.289E+01 -.206E+02 -.275E+02   -.118E-03 0.148E-03 -.811E-04
   0.450E+02 -.746E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.472E+00 -.197E+02 -.275E+02   -.482E-04 -.362E-04 -.131E-03
   -.418E+02 -.822E+02 0.102E+03   0.585E+02 0.920E+02 -.129E+03   -.168E+02 -.984E+01 0.269E+02   0.191E-04 0.185E-04 -.609E-04
   -.354E+02 -.833E+02 0.986E+02   0.521E+02 0.924E+02 -.126E+03   -.167E+02 -.910E+01 0.279E+02   0.770E-04 0.110E-03 0.190E-03
   -.435E+02 -.931E+02 0.105E+03   0.603E+02 0.102E+03 -.131E+03   -.168E+02 -.848E+01 0.264E+02   0.271E-04 0.729E-04 -.293E-04
   0.407E+02 0.688E+02 -.104E+03   -.577E+02 -.763E+02 0.131E+03   0.170E+02 0.750E+01 -.272E+02   -.128E-03 -.101E-03 0.226E-03
   0.553E+02 0.697E+02 -.102E+03   -.734E+02 -.768E+02 0.130E+03   0.182E+02 0.715E+01 -.285E+02   -.440E-04 -.309E-03 -.136E-04
   0.413E+02 0.763E+02 -.101E+03   -.585E+02 -.850E+02 0.128E+03   0.173E+02 0.867E+01 -.279E+02   -.296E-04 0.138E-04 -.108E-03
   -.913E+02 -.517E+01 0.101E+03   0.109E+03 -.408E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   0.303E-04 -.300E-04 -.162E-03
   -.100E+03 -.819E+00 0.980E+02   0.116E+03 -.869E+01 -.127E+03   -.163E+02 0.951E+01 0.288E+02   0.882E-04 0.775E-04 0.502E-03
   -.913E+02 -.616E+00 0.104E+03   0.108E+03 -.903E+01 -.131E+03   -.169E+02 0.964E+01 0.264E+02   0.679E-04 0.344E-04 -.288E-03
   0.856E+02 0.906E+00 -.102E+03   -.102E+03 0.961E+01 0.129E+03   0.160E+02 -.105E+02 -.274E+02   -.520E-05 -.252E-04 -.967E-04
   0.892E+02 0.221E+01 -.914E+02   -.104E+03 0.844E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.247E-03 -.115E-03 0.577E-03
   0.849E+02 0.612E+01 -.100E+03   -.101E+03 0.374E+01 0.128E+03   0.163E+02 -.986E+01 -.282E+02   -.568E-04 -.453E-04 -.464E-03
   0.516E+02 -.784E+02 0.100E+03   -.516E+02 0.983E+02 -.128E+03   0.298E-01 -.199E+02 0.272E+02   -.567E-04 -.172E-04 -.494E-04
   0.579E+02 -.821E+02 0.994E+02   -.579E+02 0.102E+03 -.128E+03   -.204E-01 -.196E+02 0.283E+02   -.923E-04 0.110E-03 0.598E-03
   0.494E+02 -.789E+02 0.104E+03   -.492E+02 0.985E+02 -.131E+03   -.138E+00 -.196E+02 0.266E+02   -.742E-04 0.533E-04 -.268E-03
   -.447E+02 0.752E+02 -.101E+03   0.433E+02 -.945E+02 0.128E+03   0.139E+01 0.194E+02 -.272E+02   -.180E-04 -.807E-05 -.108E-03
   -.494E+02 0.809E+02 -.847E+02   0.463E+02 -.100E+03 0.110E+03   0.311E+01 0.195E+02 -.255E+02   0.185E-03 -.973E-04 0.540E-03
   -.503E+02 0.767E+02 -.988E+02   0.497E+02 -.967E+02 0.127E+03   0.581E+00 0.200E+02 -.281E+02   0.442E-04 -.486E-04 -.370E-03
   0.431E+02 0.841E+02 0.100E+03   -.600E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.429E-04 -.331E-04 -.148E-03
   0.517E+02 0.605E+02 0.107E+03   -.669E+02 -.700E+02 -.133E+03   0.153E+02 0.948E+01 0.261E+02   -.260E-03 -.489E-03 0.516E-03
   0.464E+02 0.810E+02 0.997E+02   -.637E+02 -.913E+02 -.126E+03   0.173E+02 0.103E+02 0.258E+02   -.389E-04 -.116E-03 -.296E-03
   -.448E+02 -.765E+02 -.999E+02   0.624E+02 0.858E+02 0.127E+03   -.176E+02 -.933E+01 -.269E+02   0.208E-04 0.545E-04 -.806E-04
   -.497E+02 -.796E+02 -.104E+03   0.679E+02 0.888E+02 0.130E+03   -.182E+02 -.918E+01 -.254E+02   0.160E-03 0.112E-03 0.433E-03
   -.409E+02 -.843E+02 -.972E+02   0.584E+02 0.955E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   0.552E-04 0.153E-03 -.329E-03
   -.646E+02 -.235E+02 -.149E+01   0.904E+02 0.427E+02 0.188E+01   -.258E+02 -.191E+02 -.388E+00   0.587E-04 0.741E-04 -.721E-04
   -.731E+02 -.266E+02 -.115E+02   0.990E+02 0.456E+02 0.130E+02   -.259E+02 -.191E+02 -.149E+01   0.108E-03 0.282E-04 0.343E-03
   -.639E+02 -.250E+02 0.170E+00   0.899E+02 0.441E+02 0.276E+00   -.260E+02 -.190E+02 -.436E+00   -.114E-04 -.278E-04 -.271E-03
   0.614E+02 0.243E+02 0.251E+01   -.873E+02 -.432E+02 -.305E+01   0.258E+02 0.189E+02 0.537E+00   0.137E-03 0.133E-03 -.800E-04
   0.751E+02 0.199E+02 0.139E+00   -.988E+02 -.415E+02 -.527E+00   0.237E+02 0.216E+02 0.382E+00   0.204E-03 0.204E-03 0.300E-03
   0.646E+02 0.228E+02 0.385E+01   -.903E+02 -.419E+02 -.389E+01   0.257E+02 0.191E+02 0.342E-01   0.741E-04 0.773E-04 -.174E-03
   0.523E+02 -.411E+02 -.146E+01   -.818E+02 0.538E+02 0.164E+01   0.295E+02 -.127E+02 -.180E+00   0.230E-04 -.125E-04 -.524E-04
   0.528E+02 -.366E+02 -.670E+01   -.821E+02 0.504E+02 0.646E+01   0.293E+02 -.138E+02 0.238E+00   -.520E-04 0.522E-04 0.302E-03
   0.504E+02 -.506E+02 0.314E+01   -.797E+02 0.635E+02 -.262E+01   0.293E+02 -.129E+02 -.517E+00   0.289E-04 -.443E-05 -.291E-03
   -.522E+02 0.468E+02 0.209E+01   0.815E+02 -.595E+02 -.246E+01   -.293E+02 0.127E+02 0.368E+00   0.973E-04 -.458E-04 -.839E-04
   -.596E+02 0.190E+02 0.395E+01   0.903E+02 -.302E+02 -.434E+01   -.307E+02 0.113E+02 0.388E+00   -.169E-03 -.178E-03 0.395E-03
   -.522E+02 0.425E+02 0.337E+01   0.816E+02 -.553E+02 -.340E+01   -.294E+02 0.128E+02 0.275E-01   -.264E-04 -.122E-04 -.172E-03
   0.115E+02 0.662E+02 0.452E+01   -.776E+01 -.981E+02 -.490E+01   -.375E+01 0.318E+02 0.379E+00   -.232E-04 -.184E-04 -.601E-04
   0.104E+02 0.699E+02 0.262E+01   -.582E+01 -.102E+03 -.332E+01   -.463E+01 0.317E+02 0.693E+00   -.931E-04 0.241E-04 0.358E-03
   0.947E+01 0.708E+02 0.110E+02   -.568E+01 -.103E+03 -.116E+02   -.380E+01 0.320E+02 0.538E+00   -.121E-03 0.142E-03 -.266E-03
   -.910E+01 -.699E+02 -.805E+01   0.564E+01 0.102E+03 0.887E+01   0.345E+01 -.321E+02 -.824E+00   -.128E-04 0.963E-04 -.731E-04
   0.133E+02 -.571E+02 -.502E+01   -.206E+02 0.884E+02 0.524E+01   0.734E+01 -.313E+02 -.222E+00   0.325E-04 -.468E-04 0.326E-03
   -.109E+02 -.659E+02 -.246E+01   0.719E+01 0.978E+02 0.313E+01   0.374E+01 -.318E+02 -.662E+00   0.322E-04 0.155E-04 -.166E-03
   -.859E+02 0.133E+02 0.586E+01   0.114E+03 0.147E+01 -.688E+01   -.285E+02 -.148E+02 0.102E+01   0.870E-04 0.365E-04 -.420E-04
   -.833E+02 0.659E+01 0.185E+02   0.111E+03 0.900E+01 -.218E+02   -.280E+02 -.156E+02 0.335E+01   -.119E-03 -.751E-04 0.276E-03
   -.873E+02 0.173E+02 0.521E+01   0.116E+03 -.231E+01 -.579E+01   -.285E+02 -.150E+02 0.576E+00   -.802E-04 -.293E-04 -.223E-03
   0.860E+02 -.135E+02 -.426E+01   -.115E+03 -.120E+01 0.412E+01   0.286E+02 0.147E+02 0.138E+00   0.443E-04 0.855E-05 -.873E-04
   0.656E+02 0.104E+02 -.198E+02   -.918E+02 -.271E+02 0.219E+02   0.262E+02 0.167E+02 -.207E+01   -.148E-03 -.552E-05 0.230E-03
   0.852E+02 -.121E+02 0.319E+01   -.114E+03 -.277E+01 -.332E+01   0.284E+02 0.148E+02 0.131E+00   0.174E-04 0.721E-05 -.136E-03
   0.319E+02 -.809E+02 0.553E+01   -.589E+02 0.981E+02 -.654E+01   0.270E+02 -.172E+02 0.101E+01   -.559E-05 0.132E-04 -.589E-04
   0.309E+02 -.774E+02 0.561E+01   -.580E+02 0.945E+02 -.820E+01   0.272E+02 -.171E+02 0.260E+01   -.300E-04 0.114E-03 0.278E-03
   0.321E+02 -.870E+02 0.524E+01   -.594E+02 0.104E+03 -.582E+01   0.273E+02 -.175E+02 0.577E+00   0.347E-04 -.301E-04 -.241E-03
   -.333E+02 0.828E+02 -.245E+01   0.605E+02 -.100E+03 0.204E+01   -.272E+02 0.175E+02 0.410E+00   -.411E-04 0.281E-05 -.558E-04
   -.553E+02 0.518E+02 -.220E+01   0.834E+02 -.653E+02 0.307E+01   -.281E+02 0.135E+02 -.876E+00   -.766E-04 0.650E-04 0.276E-03
   -.321E+02 0.798E+02 0.153E+01   0.591E+02 -.971E+02 -.149E+01   -.271E+02 0.172E+02 -.413E-01   -.209E-04 -.169E-04 -.142E-03
   0.550E+02 0.673E+02 -.226E+01   -.564E+02 -.994E+02 0.228E+01   0.140E+01 0.320E+02 -.243E-01   0.783E-05 0.980E-04 -.591E-04
   0.655E+02 0.693E+02 -.105E+02   -.681E+02 -.101E+03 0.109E+02   0.263E+01 0.322E+02 -.395E+00   0.135E-04 0.724E-04 0.305E-03
   0.547E+02 0.638E+02 -.682E+01   -.560E+02 -.958E+02 0.849E+01   0.133E+01 0.320E+02 -.166E+01   -.442E-04 -.709E-04 -.275E-03
   -.516E+02 -.670E+02 0.976E+01   0.529E+02 0.989E+02 -.119E+02   -.133E+01 -.320E+02 0.212E+01   -.189E-05 0.106E-03 -.137E-03
   -.418E+02 -.665E+02 0.202E+02   0.421E+02 0.983E+02 -.246E+02   -.228E+00 -.319E+02 0.443E+01   -.339E-04 -.119E-03 0.502E-03
   -.545E+02 -.687E+02 0.999E+01   0.560E+02 0.101E+03 -.111E+02   -.142E+01 -.321E+02 0.110E+01   0.129E-04 0.162E-04 -.153E-03
   -.117E+00 0.222E+00 0.312E+02   0.313E+00 0.225E+00 -.641E+02   -.198E+00 -.449E+00 0.329E+02   -.899E-05 -.225E-04 -.627E-04
   -.582E+01 -.889E+01 0.174E+02   0.916E+01 0.165E+02 -.487E+02   -.338E+01 -.769E+01 0.317E+02   0.115E-03 -.167E-04 0.416E-03
   0.214E+01 0.310E+01 0.517E+02   -.201E+01 -.253E+01 -.845E+02   -.132E+00 -.561E+00 0.327E+02   0.419E-04 0.349E-04 -.372E-03
   -.587E+00 -.546E+00 0.286E+02   0.117E+01 0.173E+01 -.614E+02   -.587E+00 -.119E+01 0.328E+02   0.909E-05 -.416E-04 -.227E-04
   0.399E+02 0.917E+02 -.947E+00   -.513E+02 -.123E+03 -.189E+02   0.115E+02 0.312E+02 0.201E+02   0.232E-03 0.970E-04 0.481E-04
   0.317E+00 0.897E-01 0.352E+02   -.255E+00 0.339E+00 -.681E+02   -.635E-01 -.430E+00 0.329E+02   -.470E-05 -.108E-04 -.187E-03
   0.106E+03 0.459E+02 0.475E+01   -.104E+03 -.467E+02 -.465E+01   -.190E+01 0.816E+00 -.104E+00   -.933E-04 -.880E-04 -.229E-03
   0.992E+02 0.346E+02 -.226E+02   -.973E+02 -.355E+02 0.215E+02   -.190E+01 0.916E+00 0.108E+01   -.196E-03 -.190E-03 0.479E-03
   0.115E+03 0.518E+02 0.214E+02   -.113E+03 -.525E+02 -.205E+02   -.186E+01 0.771E+00 -.893E+00   -.851E-04 -.297E-03 -.586E-03
   -.108E+03 -.485E+02 -.424E+01   0.106E+03 0.492E+02 0.377E+01   0.199E+01 -.757E+00 0.466E+00   0.719E-04 0.694E-04 -.196E-03
   -.117E+03 -.757E+02 -.104E+02   0.114E+03 0.746E+02 0.104E+02   0.294E+01 0.114E+01 0.285E-01   0.352E-03 0.336E-03 0.443E-03
   -.107E+03 -.463E+02 0.182E+02   0.105E+03 0.471E+02 -.176E+02   0.201E+01 -.785E+00 -.565E+00   0.560E-04 0.565E-04 -.423E-03
   -.967E+02 0.693E+02 0.547E+01   0.963E+02 -.672E+02 -.542E+01   0.344E+00 -.208E+01 -.459E-01   0.897E-05 0.202E-04 -.152E-03
   -.934E+02 0.640E+02 -.188E+02   0.932E+02 -.622E+02 0.177E+02   0.192E+00 -.177E+01 0.108E+01   0.203E-03 0.310E-04 0.481E-03
   -.987E+02 0.797E+02 0.291E+02   0.986E+02 -.776E+02 -.283E+02   0.119E+00 -.206E+01 -.810E+00   0.257E-03 0.691E-04 -.424E-03
   0.909E+02 -.711E+02 -.121E+01   -.906E+02 0.690E+02 0.103E+01   -.286E+00 0.213E+01 0.184E+00   -.168E-03 -.388E-04 -.114E-03
   0.109E+03 -.363E+02 -.660E+01   -.107E+03 0.345E+02 0.677E+01   -.233E+01 0.183E+01 -.174E+00   -.525E-03 -.236E-04 0.399E-03
   0.953E+02 -.699E+02 0.135E+02   -.950E+02 0.677E+02 -.130E+02   -.316E+00 0.212E+01 -.524E+00   -.113E-03 -.157E-04 -.461E-03
   -.113E+02 -.118E+03 0.649E+01   0.970E+01 0.117E+03 -.636E+01   0.163E+01 0.135E+01 -.122E+00   -.235E-04 0.294E-04 -.129E-03
   -.920E+01 -.115E+03 -.177E+02   0.777E+01 0.114E+03 0.170E+02   0.142E+01 0.144E+01 0.688E+00   -.784E-04 0.100E-03 0.582E-03
   -.763E+01 -.121E+03 0.359E+02   0.600E+01 0.120E+03 -.349E+02   0.164E+01 0.122E+01 -.102E+01   -.825E-04 0.272E-03 -.511E-03
   0.137E+02 0.112E+03 -.498E+01   -.120E+02 -.111E+03 0.458E+01   -.166E+01 -.129E+01 0.407E+00   -.424E-04 0.146E-04 -.280E-04
   -.483E+02 0.107E+03 -.736E+01   0.472E+02 -.105E+03 0.725E+01   0.115E+01 -.271E+01 0.106E+00   0.224E-03 -.225E-03 0.458E-03
   0.115E+02 0.117E+03 0.130E+02   -.985E+01 -.116E+03 -.126E+02   -.163E+01 -.131E+01 -.475E+00   0.290E-04 -.294E-04 -.337E-03
   0.552E+01 0.640E+01 -.703E+02   -.532E+01 -.630E+01 0.698E+02   -.201E+00 -.104E+00 0.491E+00   -.126E-03 -.168E-03 0.154E-03
   -.100E+02 -.955E+01 -.301E+02   0.969E+01 0.929E+01 0.311E+02   0.334E+00 0.253E+00 -.985E+00   0.136E-04 -.249E-03 -.340E-04
   0.267E+01 -.541E-01 -.447E+02   -.260E+01 0.486E-01 0.452E+02   -.674E-01 0.387E-03 -.418E+00   -.590E-04 -.107E-03 -.194E-03
   0.115E+00 0.128E+02 0.363E+02   0.745E-02 -.125E+02 -.371E+02   -.120E+00 -.278E+00 0.786E+00   0.770E-04 -.127E-03 0.683E-04
   0.233E+01 -.688E+01 0.667E+02   -.267E+01 0.697E+01 -.658E+02   0.342E+00 -.863E-01 -.934E+00   -.921E-04 -.407E-04 0.913E-04
   -.147E+01 -.489E+00 0.590E+02   0.146E+01 0.497E+00 -.588E+02   0.139E-01 -.708E-02 -.149E+00   0.496E-04 -.565E-04 -.200E-03
   0.425E+01 0.405E-01 -.601E+02   -.413E+01 -.597E-01 0.599E+02   -.124E+00 0.150E-01 0.184E+00   0.257E-04 -.124E-03 -.203E-03
   0.991E+01 -.172E+02 -.654E+02   -.101E+02 0.169E+02 0.646E+02   0.236E+00 0.238E+00 0.781E+00   0.427E-04 -.714E-04 0.738E-03
   0.404E+01 -.230E+01 -.372E+02   -.399E+01 0.228E+01 0.381E+02   -.464E-01 0.150E-01 -.846E+00   -.793E-05 -.144E-03 -.550E-03
   -.437E+01 0.420E+01 0.445E+02   0.433E+01 -.415E+01 -.449E+02   0.284E-01 -.538E-01 0.444E+00   -.807E-04 -.900E-04 -.245E-03
   -.630E+01 0.224E+02 0.287E+02   0.642E+01 -.223E+02 -.297E+02   -.124E+00 -.991E-01 0.984E+00   -.175E-03 -.445E-04 0.701E-03
   -.484E+01 -.223E+01 0.710E+02   0.469E+01 0.225E+01 -.704E+02   0.142E+00 -.131E-01 -.536E+00   -.604E-04 -.481E-04 -.500E-03
   0.104E+02 0.414E+02 0.225E+01   -.114E+02 -.407E+02 -.208E+01   0.102E+01 -.760E+00 -.173E+00   0.336E-04 0.292E-04 -.478E-04
   0.120E+02 0.383E+02 0.486E+01   -.130E+02 -.377E+02 -.488E+01   0.104E+01 -.655E+00 0.282E-01   -.134E-03 0.174E-05 0.306E-03
   0.871E+01 0.458E+02 0.283E+01   -.969E+01 -.450E+02 -.236E+01   0.974E+00 -.796E+00 -.483E+00   -.106E-03 0.491E-04 -.232E-03
   -.705E+01 -.428E+02 -.784E+00   0.802E+01 0.419E+02 0.589E+00   -.979E+00 0.798E+00 0.197E+00   0.587E-04 0.773E-04 -.859E-04
   -.185E+02 -.299E+02 -.677E+01   0.204E+02 0.288E+02 0.662E+01   -.186E+01 0.100E+01 0.142E+00   0.225E-04 0.609E-05 0.258E-03
   -.990E+01 -.406E+02 0.340E+01   0.109E+02 0.398E+02 -.299E+01   -.102E+01 0.776E+00 -.404E+00   0.413E-04 0.360E-04 -.199E-03
   -.412E+02 -.129E+02 0.196E+01   0.410E+02 0.117E+02 -.184E+01   0.169E+00 0.126E+01 -.120E+00   0.440E-04 0.262E-04 -.117E-03
   -.427E+02 -.161E+02 0.128E+01   0.424E+02 0.148E+02 -.178E+01   0.264E+00 0.131E+01 0.510E+00   0.725E-04 -.269E-04 0.280E-03
   -.444E+02 -.132E+02 0.962E+00   0.441E+02 0.121E+02 -.300E+00   0.284E+00 0.108E+01 -.654E+00   0.583E-04 -.384E-04 -.269E-03
   0.401E+02 0.135E+02 0.128E-01   -.399E+02 -.123E+02 0.249E-01   -.240E+00 -.124E+01 -.303E-01   0.527E-04 0.472E-04 -.848E-04
   0.466E+02 -.285E+01 -.198E+01   -.467E+02 0.497E+01 0.207E+01   0.291E-01 -.210E+01 -.107E+00   0.179E-04 0.169E-03 0.230E-03
   0.409E+02 0.126E+02 0.307E+01   -.407E+02 -.113E+02 -.272E+01   -.179E+00 -.133E+01 -.345E+00   0.265E-04 0.415E-04 -.148E-03
   0.314E+02 -.283E+02 0.354E+00   -.302E+02 0.288E+02 -.187E+00   -.113E+01 -.527E+00 -.167E+00   0.405E-04 0.847E-04 -.462E-04
   0.325E+02 -.289E+02 -.753E+01   -.317E+02 0.292E+02 0.722E+01   -.804E+00 -.299E+00 0.297E+00   0.970E-04 0.155E-03 0.293E-03
   0.307E+02 -.359E+02 0.419E+01   -.295E+02 0.363E+02 -.351E+01   -.115E+01 -.477E+00 -.680E+00   0.125E-04 0.113E-04 -.203E-03
   -.299E+02 0.279E+02 0.129E+01   0.287E+02 -.285E+02 -.146E+01   0.121E+01 0.580E+00 0.163E+00   -.252E-04 -.425E-05 0.587E-05
   -.174E+02 0.117E+02 0.917E+01   0.172E+02 -.122E+02 -.717E+01   0.215E+00 0.491E+00 -.199E+01   -.151E-03 -.285E-03 0.307E-03
   -.318E+02 0.286E+02 0.355E+01   0.306E+02 -.290E+02 -.312E+01   0.119E+01 0.439E+00 -.428E+00   -.285E-04 -.854E-05 -.184E-03
   0.108E+01 0.207E+01 -.743E+02   -.122E+01 -.232E+01 0.822E+02   0.143E+00 0.254E+00 -.785E+01   0.553E-05 -.990E-06 0.226E-04
   0.238E+00 -.333E+01 -.769E+02   0.235E+00 0.497E+01 0.844E+02   -.498E+00 -.171E+01 -.776E+01   0.196E-04 -.971E-05 -.156E-04
   0.509E-01 0.621E+00 -.750E+02   -.616E-01 -.713E+00 0.828E+02   0.835E-02 0.876E-01 -.785E+01   0.199E-06 -.638E-06 -.259E-04
   0.373E+00 0.890E+00 -.751E+02   -.424E+00 -.987E+00 0.830E+02   0.491E-01 0.954E-01 -.785E+01   0.103E-05 -.783E-05 -.198E-04
   -.834E+01 -.136E+02 0.286E+02   0.100E+02 0.180E+02 -.316E+02   -.168E+01 -.435E+01 0.304E+01   -.237E-05 -.675E-04 0.797E-04
   0.416E+00 0.150E+01 -.732E+02   -.453E+00 -.168E+01 0.810E+02   0.383E-01 0.180E+00 -.783E+01   0.586E-05 0.234E-05 -.820E-04
   0.574E+01 0.131E+02 -.727E+02   -.643E+01 -.146E+02 0.796E+02   0.791E+00 0.174E+01 -.733E+01   0.322E-04 0.166E-04 0.152E-03
 -----------------------------------------------------------------------------------------------
   -.536E+01 -.141E+02 -.138E+03   0.252E-12 -.265E-12 -.114E-12   0.536E+01 0.141E+02 0.138E+03   -.537E-03 -.842E-03 -.430E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84011      0.70389      0.43103        -0.001269     -0.002936      0.004204
      2.73197      0.63182      7.38283         0.010736      0.007650     -0.004647
      2.84149      0.68033     14.25033        -0.008657      0.002188     -0.006029
      1.89820      7.53258      6.37790        -0.004520     -0.002518     -0.003336
      2.08469      7.57056     13.26155         0.010560      0.006998     -0.005690
      1.90200      7.55403     20.20915        -0.001502     -0.000806     -0.006780
      7.56890      2.12509      0.44567        -0.002883      0.001096      0.005823
      7.66764      2.09034      7.39715        -0.014801      0.006846      0.000360
      7.48578      2.13180     14.28128         0.005991      0.000699      0.001715
     -2.68749      6.12544      6.36160        -0.010931     -0.005358      0.000337
     -2.88534      6.21993     13.22697        -0.012241      0.000260      0.002056
     -2.72313      6.14141     20.19457        -0.004769     -0.004560     -0.003866
      3.94931      5.45602      0.41943        -0.002324     -0.007907     -0.000950
      3.93620      5.36200      7.32275        -0.003781      0.004793      0.006707
      3.92179      5.33883     14.19523        -0.006661     -0.012716     -0.000109
      0.83408      2.93312      6.41656         0.003516      0.001174     -0.011549
      0.78975      2.81624     13.37239         0.042559      0.065276     -0.029665
      0.83648      2.90253     20.22960         0.002835      0.004607     -0.005387
      1.92533      7.61176      3.88230        -0.004856     -0.003372      0.002387
      1.94921      7.55169     10.77539        -0.006314      0.000197     -0.000626
      1.91835      7.58708     17.70729        -0.005569     -0.003252     -0.000999
      2.93104      0.73376      2.93328         0.002522     -0.003831     -0.004514
      3.01254      0.71704      9.87623        -0.003967     -0.000678     -0.007638
      2.90687      0.68001     16.75186        -0.003212      0.000570      0.005333
     -2.71562      6.15631      3.86071        -0.007069     -0.000644     -0.001195
     -2.75042      6.16897     10.74361        -0.002223     -0.008290      0.002379
     -2.73671      6.15012     17.69169        -0.000030     -0.003117      0.002101
      7.46272      2.16547      2.94475        -0.005758      0.002622     -0.007534
      7.35405      2.17703      9.87574         0.009306      0.002984     -0.024523
      7.45260      2.15550     16.78005        -0.006888     -0.002658     -0.001994
      0.82860      2.73482      3.91829         0.005496      0.003295      0.007267
      0.76015      2.43524     10.92803         0.030003      0.026769      0.084451
      0.81780      2.80026     17.73157        -0.000511     -0.006334      0.003403
      3.96632      5.43784      2.92115        -0.002918     -0.000356     -0.005455
      3.96664      5.39344      9.83382         0.000030     -0.012578     -0.004724
      3.94997      5.47034     16.70660        -0.000299      0.010276     -0.012356
     -0.83537      4.03858      1.70040        -0.012235     -0.009632      0.000971
     -0.83139      4.01584      8.69410        -0.008822     -0.018385     -0.004180
     -0.86869      4.02736     15.51871        -0.004598     -0.002623      0.009616
      5.63265      4.26106      5.09992        -0.006851     -0.007929      0.001726
      5.67098      4.19136     11.99582         0.005820     -0.015344     -0.005570
      5.61868      4.25568     18.93723        -0.003751     -0.003347     -0.003978
      1.71805      5.53839      1.68129         0.006633     -0.006109     -0.001681
      1.71704      5.55115      8.59773         0.016378     -0.017507     -0.001602
      1.70533      5.50371     15.47656         0.014728     -0.005575      0.001583
      3.06525      2.74622      5.14624         0.000943     -0.000936     -0.003273
      3.03618      2.64064     12.07981        -0.046269      0.028744      0.001886
      3.06691      2.74969     18.95294         0.000854     -0.005240      0.000720
     -0.85074      7.00727      1.65655        -0.005698      0.010387     -0.000660
     -0.81865      6.99818      8.56226        -0.006520      0.012342     -0.002171
     -0.86278      6.96643     15.45726        -0.007119     -0.001774     -0.006173
      5.66889      1.30003      5.17202        -0.005347      0.006982     -0.000722
      5.66348      1.24254     12.06802        -0.005776      0.010817     -0.002136
      5.64448      1.28241     18.97294        -0.003314      0.002897      0.002872
      5.03796      1.04585      1.61883        -0.002441     -0.002956     -0.002332
      5.00690      1.05944      8.42751        -0.001279     -0.007835      0.009173
      5.02743      1.00779     15.44936         0.007547      0.000101     -0.009573
     -0.24687      7.26815      5.12001         0.005179     -0.000660      0.000905
     -0.13059      7.17549     12.12478         0.009791      0.001021      0.005276
     -0.24435      7.24362     18.94248         0.004329      0.000238      0.004976
      6.15780      3.84899      1.62926        -0.001113     -0.004600     -0.000360
      6.16309      3.83940      8.46791         0.000529     -0.006419      0.005861
      6.12505      3.85414     15.48639         0.001378     -0.006396      0.000925
     -1.35734      4.42849      5.09491        -0.000148     -0.004975      0.002662
     -1.37386      4.54666     12.07216         0.009231      0.000214      0.000736
     -1.37188      4.44174     18.93565        -0.002429     -0.003001     -0.000607
      3.16257      3.41731      1.66966        -0.000641      0.000740      0.002275
      3.08909      3.38092      8.62635         0.008663      0.019005     -0.008247
      3.14992      3.38171     15.54463         0.005356      0.014108      0.009166
      1.61846      4.86390      5.04190        -0.000770     -0.012359     -0.002360
      1.55655      4.69926     11.88318         0.004910     -0.057895     -0.016774
      1.62995      4.87522     18.90273         0.000273     -0.006272     -0.006056
      0.01100      0.01131      1.90546        -0.001987     -0.001876     -0.000724
      4.73169      8.20564      8.78258        -0.045912     -0.107774      0.516990
      4.76904      8.27739     15.74283         0.000551      0.002680     -0.013013
      0.00212     -0.01104      5.37500        -0.003121     -0.000656     -0.002320
      9.63090      0.21702     12.04471         0.043530      0.103067      0.205808
      0.00500      0.00976     19.16780        -0.001316     -0.001549      0.000916
      1.20347      2.08094      1.67378        -0.002598     -0.002927     -0.002276
      1.13325      2.01126      8.53604         0.004760      0.007807     -0.012905
      1.20585      2.05058     15.57984         0.001297      0.000190      0.006383
      3.57439      6.19815      5.08958        -0.001266     -0.000435     -0.005321
      3.52931      6.04411     12.01310         0.011812      0.017523     -0.004409
      3.58621      6.20456     18.95061        -0.000638     -0.001164     -0.002245
      7.16964      0.01198      1.66137        -0.001491     -0.004177      0.000058
      7.12027     -0.00394      8.51538         0.013854     -0.004104      0.008149
      7.16796      0.00081     15.53468        -0.000651     -0.004042     -0.002861
      2.38611      0.00711      5.09166        -0.002521     -0.004566      0.000923
      2.64964     -0.02194     12.03633        -0.007125     -0.004971     -0.000494
      2.39977      0.00117     18.96541        -0.002267     -0.002857     -0.002149
     -3.57441      6.21042      1.65084        -0.001433     -0.001201      0.000083
     -3.56948      6.18170      8.48734        -0.007608      0.009600      0.009193
      5.96103      6.21317     15.50910         0.004733      0.000530     -0.003225
     -1.19429      2.06153      5.10848        -0.000358     -0.000428     -0.002295
      7.96246      2.29198     12.06537        -0.016985     -0.005663     -0.001438
     -1.19308      2.08139     18.97815         0.000136     -0.002488     -0.000000
      0.02567      5.48873      6.82379        -0.003833     -0.001858     -0.002032
      0.03473      5.42218     13.81941         0.004604     -0.007604      0.001837
      0.01855      5.50760     20.69298        -0.000655     -0.005190     -0.000845
      4.73942      2.84070      6.79072         0.003221     -0.014874     -0.001137
      4.73133      2.77096     13.80506         0.002746      0.002916      0.003686
      4.76973      2.78544     20.67014        -0.002775      0.000107     -0.001110
      4.79883      2.74492      3.38541        -0.001779     -0.004353     -0.001593
      4.75483      2.70447     10.24965         0.003840     -0.002751     -0.000534
      4.79294      2.72755     17.26617         0.002007     -0.010524     -0.000536
     -0.01074      5.56145      3.36525        -0.003454     -0.001323     -0.001059
     -0.01010      5.59293     10.26273        -0.006669      0.010730     -0.002611
     -0.01308      5.53063     17.23526        -0.003328      0.003875     -0.001408
      3.68474      0.26569      1.65922        -0.003335     -0.015903     -0.000684
      3.67620      0.24953      8.54829         0.009318     -0.017406      0.003662
      3.67560      0.22622     15.48619        -0.005160     -0.016837     -0.011231
      1.11199      8.03816      5.13403        -0.003438     -0.024841      0.001944
      1.20230      7.99346     12.06072         0.001957     -0.020780     -0.003985
      1.10911      8.02394     18.96324        -0.001137     -0.015494      0.008355
      7.50923      3.06646      1.68034         0.007849     -0.000445      0.002616
      7.50493      3.05511      8.59524         0.014623     -0.011063      0.013528
      7.47099      3.06558     15.52915        -0.001339     -0.000246      0.007584
     -2.70307      5.22026      5.09911        -0.002711      0.006224      0.007385
     -2.76340      5.27365     12.00928        -0.000154      0.009588     -0.016433
     -2.72349      5.22555     18.94388        -0.001075      0.004726     -0.001795
      3.16360      4.98001      1.67430        -0.009133     -0.000204     -0.000857
      3.14108      4.94316      8.59067        -0.021107     -0.019679     -0.008046
      3.15081      4.94325     15.49343        -0.006620      0.000005     -0.002553
      1.61819      3.30345      5.12444        -0.017164      0.003821     -0.006232
      1.57220      3.15081     12.07739         0.021928      0.038708      0.010420
      1.62377      3.31431     18.95921        -0.008268      0.000063      0.003709
     -4.79180      8.22873      6.35260         0.000658      0.006731     -0.004105
      0.14910      0.45253     12.99970        -0.024684     -0.071309     -0.173338
      0.00384     -0.00163     20.14680        -0.002408     -0.004627      0.000315
      0.00487     -0.00106      2.88373        -0.001575     -0.001938     -0.000239
      0.39467      1.06719     11.51991        -0.004093      0.009553      0.021524
      4.76417      8.25519     16.72265         0.001251     -0.000326     -0.010211
      4.62774      7.97626      9.73759         0.101474      0.215799     -0.488649
 -----------------------------------------------------------------------------------
    total drift:                                0.007013     -0.003836     -0.013452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71452149 eV

  energy  without entropy=     -941.71452149  energy(sigma->0) =     -941.71452149
 
 d Force = 0.4115235E-01[ 0.217E-01, 0.606E-01]  d Energy = 0.4537027E-01-0.422E-02
 d Force =-0.5451786E+01[-0.499E+01,-0.592E+01]  d Ewald  =-0.5425598E+01-0.262E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.64892     -3.08025     -0.14280
     -3.08024    -50.17606     -1.02119
     -0.14280     -1.02119    -49.67620
  FORCES: max atom, RMS     0.543732    0.073009
  FORCE total and by dimension    0.841977    0.516990
  Stress total and by dimension   85.867229   50.176057
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.342E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9044
 eigenvalue spectrum of G is  0.9542  0.9542  0.8047


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61477.54 KBytes
  max/ min on nodes  :       5761.38       4788.26

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   17.96: real time   18.04


----------------------------------------- Iteration   82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1385632E+00  (-0.4984841E+01)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8854867 magnetization 

 Broyden mixing:
  rms(total) = 0.15334E+00    rms(broyden)= 0.15235E+00
  rms(prec ) = 0.15653E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.16446918
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01519801
  PAW double counting   =    101740.75351109  -101736.94598650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.62315187
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.57595764 eV

  energy without entropy =     -941.57595764  energy(sigma->0) =     -941.57595764


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1160742E+00  (-0.1306854E+00)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8872684 magnetization 

 Broyden mixing:
  rms(total) = 0.76297E-01    rms(broyden)= 0.76121E-01
  rms(prec ) = 0.79315E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9544
  0.9544

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17319.61538594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3631.97848974
  PAW double counting   =    101788.51861265  -101784.79527839
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.16741071
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.69203185 eV

  energy without entropy =     -941.69203185  energy(sigma->0) =     -941.69203185


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5122
 total energy-change (2. order) : 0.7660047E-02  (-0.3637307E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8823868 magnetization 

 Broyden mixing:
  rms(total) = 0.47423E-01    rms(broyden)= 0.47401E-01
  rms(prec ) = 0.49387E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6408
  1.0198  2.2619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.35082854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03115794
  PAW double counting   =    101789.01107143  -101785.31782301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.44689044
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68437180 eV

  energy without entropy =     -941.68437180  energy(sigma->0) =     -941.68437180


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4322
 total energy-change (2. order) : 0.5904440E-03  (-0.2734570E-02)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8762563 magnetization 

 Broyden mixing:
  rms(total) = 0.16318E-01    rms(broyden)= 0.16299E-01
  rms(prec ) = 0.17303E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3911
  2.2592  0.9571  0.9571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.87594559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07279973
  PAW double counting   =    101786.67841747  -101782.99201260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95598117
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68378136 eV

  energy without entropy =     -941.68378136  energy(sigma->0) =     -941.68378136


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6294
 total energy-change (2. order) : 0.8398279E-03  (-0.1985861E-03)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8755663 magnetization 

 Broyden mixing:
  rms(total) = 0.65528E-02    rms(broyden)= 0.65509E-02
  rms(prec ) = 0.68988E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4036
  2.3818  1.1579  1.1579  0.9167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.64111933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05641223
  PAW double counting   =    101786.74742723  -101783.04666805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.18793442
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68294153 eV

  energy without entropy =     -941.68294153  energy(sigma->0) =     -941.68294153


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.17: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6707
 total energy-change (2. order) :-0.2099380E-04  (-0.1030609E-03)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8757134 magnetization 

 Broyden mixing:
  rms(total) = 0.30261E-02    rms(broyden)= 0.30214E-02
  rms(prec ) = 0.32079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4430
  2.5068  1.0738  1.0738  1.2803  1.2803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.53287388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.04858459
  PAW double counting   =    101786.61586217  -101782.89093199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.31254422
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68296253 eV

  energy without entropy =     -941.68296253  energy(sigma->0) =     -941.68296253


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.57

 eigenvalue-minimisations  :  6599
 total energy-change (2. order) :-0.9996351E-05  (-0.3360444E-04)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8751152 magnetization 

 Broyden mixing:
  rms(total) = 0.21137E-02    rms(broyden)= 0.21127E-02
  rms(prec ) = 0.22472E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4177
  2.6106  1.8619  1.0881  1.0881  0.9288  0.9288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.59227215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05290671
  PAW double counting   =    101786.76653624  -101783.03046566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.26861847
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68297252 eV

  energy without entropy =     -941.68297252  energy(sigma->0) =     -941.68297252


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.17: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.58: real time    1.59

 eigenvalue-minimisations  :  6569
 total energy-change (2. order) : 0.1126362E-05  (-0.7928991E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8749300 magnetization 

 Broyden mixing:
  rms(total) = 0.83084E-03    rms(broyden)= 0.83066E-03
  rms(prec ) = 0.88804E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3834
  2.6194  2.0897  1.0186  1.0186  0.9318  1.0027  1.0027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.58834400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05252128
  PAW double counting   =    101786.75931858  -101783.01178189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.28362618
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68297140 eV

  energy without entropy =     -941.68297140  energy(sigma->0) =     -941.68297140


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.09: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.51

 eigenvalue-minimisations  :  6202
 total energy-change (2. order) :-0.2272864E-05  (-0.4288786E-05)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8750079 magnetization 

 Broyden mixing:
  rms(total) = 0.30288E-03    rms(broyden)= 0.30178E-03
  rms(prec ) = 0.32692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4447
  2.7453  2.3199  1.4673  1.1206  1.1206  0.9220  0.9310  0.9310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.57680228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05169770
  PAW double counting   =    101786.66893454  -101782.91799892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.29774551
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68297367 eV

  energy without entropy =     -941.68297367  energy(sigma->0) =     -941.68297367


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   82(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3743
 total energy-change (2. order) :-0.8466595E-06  (-0.7802362E-06)
 number of electron     864.0000011 magnetization 
 augmentation part      122.8750079 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49537.67945967
  -Hartree energ DENC   =    -17320.58063171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05201661
  PAW double counting   =    101786.61826875  -101782.86427725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.29729172
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68297452 eV

  energy without entropy =     -941.68297452  energy(sigma->0) =     -941.68297452


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2340       2 -71.5420       3 -71.5899       4 -71.3466       5 -71.8553
       6 -71.2543       7 -71.2230       8 -71.5104       9 -71.6591      10 -71.3454
      11 -71.7733      12 -71.2526      13 -71.2318      14 -71.5129      15 -71.6376
      16 -71.3358      17 -71.8383      18 -71.2608      19 -71.2868      20 -71.8433
      21 -71.3408      22 -71.2095      23 -71.5985      24 -71.4612      25 -71.3151
      26 -71.7930      27 -71.3299      28 -71.2050      29 -71.6642      30 -71.4859
      31 -71.2852      32 -72.1799      33 -71.3614      34 -71.2077      35 -71.6075
      36 -71.4665      37 -71.4460      38 -71.8040      39 -71.7867      40 -71.5538
      41 -72.0970      42 -71.5245      43 -71.4424      44 -71.7457      45 -71.8038
      46 -71.5630      47 -72.0569      48 -71.5325      49 -71.4559      50 -71.7952
      51 -71.7607      52 -71.5252      53 -72.1521      54 -71.5243      55 -71.4281
      56 -71.7672      57 -71.7259      58 -71.5117      59 -72.1968      60 -71.5043
      61 -71.4177      62 -71.7611      63 -71.7392      64 -71.5211      65 -72.1209
      66 -71.5029      67 -71.4239      68 -71.7267      69 -71.7544      70 -71.5302
      71 -72.1685      72 -71.5117      73 -70.9009      74 -71.2736      75 -71.1898
      76 -70.9926      77 -74.0331      78 -70.9718      79 -44.3037      80 -44.7734
      81 -44.5244      82 -44.4161      83 -45.2968      84 -44.4035      85 -44.3040
      86 -44.5867      87 -44.5919      88 -44.4086      89 -44.9881      90 -44.3672
      91 -44.3029      92 -44.6240      93 -44.6168      94 -44.4027      95 -45.1219
      96 -44.3678      97 -44.8599      98 -45.0783      99 -44.6442     100 -44.6769
     101 -45.0491     102 -44.5676     103 -44.6675     104 -45.1278     105 -44.7794
     106 -44.5691     107 -44.9930     108 -44.7416     109 -86.2656     110 -86.6046
     111 -86.5681     112 -86.3542     113 -86.9341     114 -86.3411     115 -86.2601
     116 -86.6168     117 -86.5942     118 -86.3653     119 -86.8727     120 -86.3388
     121 -86.2619     122 -86.5871     123 -86.5973     124 -86.3655     125 -87.0037
     126 -86.3503     127 -35.7049     128 -37.8673     129 -35.6856     130 -35.6322
     131 -36.8379     132 -35.8660     133 -36.1364
 
 
 
 E-fermi :   2.3207     XC(G=0): -10.0024     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4123      2.00000
      2     -36.2700      2.00000
      3     -36.2355      2.00000
      4     -36.1996      2.00000
      5     -36.1655      2.00000
      6     -36.1320      2.00000
      7     -36.1185      2.00000
      8     -35.9667      2.00000
      9     -35.8939      2.00000
     10     -35.8886      2.00000
     11     -35.8595      2.00000
     12     -35.8065      2.00000
     13     -35.7757      2.00000
     14     -35.7563      2.00000
     15     -35.7519      2.00000
     16     -35.7403      2.00000
     17     -35.7186      2.00000
     18     -35.7166      2.00000
     19     -35.6886      2.00000
     20     -35.6862      2.00000
     21     -35.6581      2.00000
     22     -35.5406      2.00000
     23     -35.5319      2.00000
     24     -35.5268      2.00000
     25     -35.5257      2.00000
     26     -35.4943      2.00000
     27     -35.4923      2.00000
     28     -35.4299      2.00000
     29     -35.4273      2.00000
     30     -35.4269      2.00000
     31     -18.8896      2.00000
     32     -18.6588      2.00000
     33     -18.5903      2.00000
     34     -18.4753      2.00000
     35     -18.3569      2.00000
     36     -18.3205      2.00000
     37     -18.3144      2.00000
     38     -18.2820      2.00000
     39     -18.2383      2.00000
     40     -18.2246      2.00000
     41     -18.0955      2.00000
     42     -18.0761      2.00000
     43     -18.0447      2.00000
     44     -18.0343      2.00000
     45     -18.0175      2.00000
     46     -18.0122      2.00000
     47     -17.9625      2.00000
     48     -17.8834      2.00000
     49     -17.8791      2.00000
     50     -17.7017      2.00000
     51     -17.6172      2.00000
     52     -17.5690      2.00000
     53     -17.5323      2.00000
     54     -17.5103      2.00000
     55     -17.4512      2.00000
     56     -17.4473      2.00000
     57     -17.4132      2.00000
     58     -17.3738      2.00000
     59     -17.3627      2.00000
     60     -17.3558      2.00000
     61     -17.3186      2.00000
     62     -17.2951      2.00000
     63     -17.2831      2.00000
     64     -17.2718      2.00000
     65     -17.2395      2.00000
     66     -17.2130      2.00000
     67     -17.2034      2.00000
     68     -17.1907      2.00000
     69     -17.1892      2.00000
     70     -17.1748      2.00000
     71     -17.1613      2.00000
     72     -17.1362      2.00000
     73     -17.1103      2.00000
     74     -17.0992      2.00000
     75     -17.0773      2.00000
     76     -17.0642      2.00000
     77     -17.0561      2.00000
     78     -17.0498      2.00000
     79     -17.0490      2.00000
     80     -17.0387      2.00000
     81     -17.0161      2.00000
     82     -17.0053      2.00000
     83     -17.0017      2.00000
     84     -16.9941      2.00000
     85     -16.9747      2.00000
     86     -16.9670      2.00000
     87     -16.9558      2.00000
     88     -16.9493      2.00000
     89     -16.9435      2.00000
     90     -16.9379      2.00000
     91     -16.9094      2.00000
     92     -16.9007      2.00000
     93     -16.8948      2.00000
     94     -16.8859      2.00000
     95     -16.8806      2.00000
     96     -16.8743      2.00000
     97     -16.8616      2.00000
     98     -16.8491      2.00000
     99     -16.8329      2.00000
    100     -16.8290      2.00000
    101     -16.8245      2.00000
    102     -16.8181      2.00000
    103     -16.8162      2.00000
    104     -16.7903      2.00000
    105     -16.7738      2.00000
    106     -16.7712      2.00000
    107     -16.7628      2.00000
    108     -16.7574      2.00000
    109     -16.7560      2.00000
    110     -16.7315      2.00000
    111     -16.7262      2.00000
    112     -16.7086      2.00000
    113     -16.6938      2.00000
    114     -16.6892      2.00000
    115     -16.6866      2.00000
    116     -16.6782      2.00000
    117     -16.6715      2.00000
    118     -16.6680      2.00000
    119     -16.6622      2.00000
    120     -16.6543      2.00000
    121     -16.6380      2.00000
    122     -16.6310      2.00000
    123     -16.5991      2.00000
    124     -16.5943      2.00000
    125     -16.5717      2.00000
    126     -16.5660      2.00000
    127     -16.5551      2.00000
    128     -16.5525      2.00000
    129     -16.5458      2.00000
    130     -16.5377      2.00000
    131     -16.5358      2.00000
    132     -16.4633      2.00000
    133     -16.4587      2.00000
    134     -16.4413      2.00000
    135     -16.4268      2.00000
    136     -16.4230      2.00000
    137     -16.3959      2.00000
    138     -16.3430      2.00000
    139     -16.3378      2.00000
    140     -15.8207      2.00000
    141     -15.7439      2.00000
    142     -15.7258      2.00000
    143     -15.7023      2.00000
    144     -15.5951      2.00000
    145     -15.5426      2.00000
    146     -15.5152      2.00000
    147     -15.4849      2.00000
    148     -15.4276      2.00000
    149     -15.4135      2.00000
    150     -15.3913      2.00000
    151     -15.3834      2.00000
    152     -15.3717      2.00000
    153     -15.3665      2.00000
    154     -15.3550      2.00000
    155     -15.3063      2.00000
    156     -15.2762      2.00000
    157     -15.2709      2.00000
    158     -15.2324      2.00000
    159     -15.2239      2.00000
    160     -15.1997      2.00000
    161     -15.1982      2.00000
    162     -15.1871      2.00000
    163     -15.1768      2.00000
    164     -15.1734      2.00000
    165     -15.1591      2.00000
    166     -15.1508      2.00000
    167     -15.1421      2.00000
    168     -15.1307      2.00000
    169     -15.1216      2.00000
    170     -15.0907      2.00000
    171     -15.0832      2.00000
    172     -15.0671      2.00000
    173     -15.0579      2.00000
    174     -15.0535      2.00000
    175     -15.0254      2.00000
    176     -14.9784      2.00000
    177     -14.9762      2.00000
    178     -14.9661      2.00000
    179     -14.9583      2.00000
    180     -14.9518      2.00000
    181     -14.9455      2.00000
    182     -14.9353      2.00000
    183     -14.9306      2.00000
    184     -14.9274      2.00000
    185     -14.8901      2.00000
    186     -14.8526      2.00000
    187     -14.8506      2.00000
    188     -14.8381      2.00000
    189     -14.8321      2.00000
    190     -14.8302      2.00000
    191     -14.8121      2.00000
    192     -14.7575      2.00000
    193     -14.7531      2.00000
    194     -14.7405      2.00000
    195     -14.7315      2.00000
    196     -14.5631      2.00000
    197     -14.5381      2.00000
    198     -14.4497      2.00000
    199      -6.5164      2.00000
    200      -5.5381      2.00000
    201      -5.2970      2.00000
    202      -5.2286      2.00000
    203      -5.1589      2.00000
    204      -5.1208      2.00000
    205      -4.9801      2.00000
    206      -4.9514      2.00000
    207      -4.9408      2.00000
    208      -4.9252      2.00000
    209      -4.9105      2.00000
    210      -4.8137      2.00000
    211      -4.7351      2.00000
    212      -4.7284      2.00000
    213      -4.6796      2.00000
    214      -4.6693      2.00000
    215      -4.6408      2.00000
    216      -4.5858      2.00000
    217      -4.5835      2.00000
    218      -3.6368      2.00000
    219      -3.3787      2.00000
    220      -3.3317      2.00000
    221      -3.2329      2.00000
    222      -3.1866      2.00000
    223      -3.0924      2.00000
    224      -3.0823      2.00000
    225      -3.0719      2.00000
    226      -3.0495      2.00000
    227      -3.0229      2.00000
    228      -3.0199      2.00000
    229      -2.9766      2.00000
    230      -2.9346      2.00000
    231      -2.9169      2.00000
    232      -2.8989      2.00000
    233      -2.8804      2.00000
    234      -2.8445      2.00000
    235      -2.8399      2.00000
    236      -2.8340      2.00000
    237      -2.8208      2.00000
    238      -2.8132      2.00000
    239      -2.7859      2.00000
    240      -2.7839      2.00000
    241      -2.7574      2.00000
    242      -2.7436      2.00000
    243      -2.7286      2.00000
    244      -2.7143      2.00000
    245      -2.6631      2.00000
    246      -2.6608      2.00000
    247      -2.6403      2.00000
    248      -2.6341      2.00000
    249      -2.6256      2.00000
    250      -2.6136      2.00000
    251      -2.6026      2.00000
    252      -2.5609      2.00000
    253      -2.5526      2.00000
    254      -2.5319      2.00000
    255      -2.5271      2.00000
    256      -2.5217      2.00000
    257      -2.4708      2.00000
    258      -2.4586      2.00000
    259      -2.4432      2.00000
    260      -2.4378      2.00000
    261      -2.3630      2.00000
    262      -2.3536      2.00000
    263      -2.3495      2.00000
    264      -2.3451      2.00000
    265      -2.3318      2.00000
    266      -2.3222      2.00000
    267      -2.2959      2.00000
    268      -2.2915      2.00000
    269      -2.2869      2.00000
    270      -2.2083      2.00000
    271      -2.1927      2.00000
    272      -2.1870      2.00000
    273      -2.1645      2.00000
    274      -2.1626      2.00000
    275      -2.0922      2.00000
    276      -1.9384      2.00000
    277      -1.6347      2.00000
    278      -1.5201      2.00000
    279      -1.3544      2.00000
    280      -1.2811      2.00000
    281      -1.1287      2.00000
    282      -1.0877      2.00000
    283      -1.0398      2.00000
    284      -1.0017      2.00000
    285      -0.9427      2.00000
    286      -0.9004      2.00000
    287      -0.8899      2.00000
    288      -0.8618      2.00000
    289      -0.8382      2.00000
    290      -0.8228      2.00000
    291      -0.7852      2.00000
    292      -0.7537      2.00000
    293      -0.7282      2.00000
    294      -0.7122      2.00000
    295      -0.6989      2.00000
    296      -0.6740      2.00000
    297      -0.6351      2.00000
    298      -0.6226      2.00000
    299      -0.6069      2.00000
    300      -0.5978      2.00000
    301      -0.5824      2.00000
    302      -0.5748      2.00000
    303      -0.5391      2.00000
    304      -0.5228      2.00000
    305      -0.5172      2.00000
    306      -0.5142      2.00000
    307      -0.4568      2.00000
    308      -0.4366      2.00000
    309      -0.4305      2.00000
    310      -0.4168      2.00000
    311      -0.4116      2.00000
    312      -0.4005      2.00000
    313      -0.3965      2.00000
    314      -0.3831      2.00000
    315      -0.3750      2.00000
    316      -0.3533      2.00000
    317      -0.3070      2.00000
    318      -0.2913      2.00000
    319      -0.2792      2.00000
    320      -0.2761      2.00000
    321      -0.2488      2.00000
    322      -0.2435      2.00000
    323      -0.2369      2.00000
    324      -0.2329      2.00000
    325      -0.1794      2.00000
    326      -0.1780      2.00000
    327      -0.1653      2.00000
    328      -0.1310      2.00000
    329      -0.1135      2.00000
    330      -0.1070      2.00000
    331      -0.1005      2.00000
    332      -0.0971      2.00000
    333      -0.0854      2.00000
    334      -0.0793      2.00000
    335      -0.0352      2.00000
    336      -0.0084      2.00000
    337       0.0028      2.00000
    338       0.0084      2.00000
    339       0.0890      2.00000
    340       0.1086      2.00000
    341       0.1107      2.00000
    342       0.1234      2.00000
    343       0.1415      2.00000
    344       0.1568      2.00000
    345       0.1952      2.00000
    346       0.2037      2.00000
    347       0.2193      2.00000
    348       0.2273      2.00000
    349       0.2515      2.00000
    350       0.2613      2.00000
    351       0.2704      2.00000
    352       0.2903      2.00000
    353       0.3053      2.00000
    354       0.3189      2.00000
    355       0.3706      2.00000
    356       0.3755      2.00000
    357       0.4004      2.00000
    358       0.4035      2.00000
    359       0.4157      2.00000
    360       0.4326      2.00000
    361       0.4458      2.00000
    362       0.4504      2.00000
    363       0.5180      2.00000
    364       0.5194      2.00000
    365       0.5725      2.00000
    366       0.6511      2.00000
    367       0.6526      2.00000
    368       0.7324      2.00000
    369       0.7777      2.00000
    370       0.8283      2.00000
    371       0.8583      2.00000
    372       0.8801      2.00000
    373       0.8993      2.00000
    374       0.9281      2.00000
    375       0.9611      2.00000
    376       0.9735      2.00000
    377       0.9943      2.00000
    378       1.0173      2.00000
    379       1.0319      2.00000
    380       1.0717      2.00000
    381       1.0989      2.00000
    382       1.1187      2.00000
    383       1.1358      2.00000
    384       1.1503      2.00000
    385       1.1567      2.00000
    386       1.1644      2.00000
    387       1.2142      2.00000
    388       1.2246      2.00000
    389       1.2352      2.00000
    390       1.2452      2.00000
    391       1.2568      2.00000
    392       1.2703      2.00000
    393       1.2790      2.00000
    394       1.2835      2.00000
    395       1.3276      2.00000
    396       1.3411      2.00000
    397       1.3800      2.00000
    398       1.3947      2.00000
    399       1.4229      2.00000
    400       1.4352      2.00000
    401       1.4437      2.00000
    402       1.4597      2.00000
    403       1.4668      2.00000
    404       1.4732      2.00000
    405       1.4806      2.00000
    406       1.4993      2.00000
    407       1.5059      2.00000
    408       1.5376      2.00000
    409       1.5602      2.00000
    410       1.5609      2.00000
    411       1.5773      2.00000
    412       1.5855      2.00000
    413       1.6018      2.00000
    414       1.6107      2.00000
    415       1.6489      2.00000
    416       1.6517      2.00000
    417       1.6647      2.00000
    418       1.6878      2.00000
    419       1.7150      2.00000
    420       1.7439      2.00000
    421       1.7523      2.00000
    422       1.7817      2.00000
    423       1.8054      2.00000
    424       1.8162      2.00000
    425       1.8324      2.00000
    426       1.8794      2.00000
    427       1.9134      2.00000
    428       1.9159      2.00000
    429       1.9244      2.00000
    430       1.9926      2.00000
    431       1.9946      2.00000
    432       2.0140      2.00000
    433       6.8272      0.00000
    434       7.6190      0.00000
    435       7.7425      0.00000
    436       8.0378      0.00000
    437       8.1336      0.00000
    438       8.1849      0.00000
    439       8.2094      0.00000
    440       8.3893      0.00000
    441       8.4604      0.00000
    442       8.5083      0.00000
    443       8.5329      0.00000
    444       8.5483      0.00000
    445       8.5600      0.00000
    446       8.5643      0.00000
    447       8.6043      0.00000
    448       8.6660      0.00000
    449       8.6795      0.00000
    450       8.6939      0.00000
    451       8.7189      0.00000
    452       8.7463      0.00000
    453       8.7633      0.00000
    454       8.7763      0.00000
    455       8.8415      0.00000
    456       8.8510      0.00000
    457       8.8527      0.00000
    458       8.8718      0.00000
    459       8.9064      0.00000
    460       8.9338      0.00000
    461       8.9407      0.00000
    462       8.9499      0.00000
    463       8.9566      0.00000
    464       8.9735      0.00000
    465       8.9856      0.00000
    466       9.0008      0.00000
    467       9.0384      0.00000
    468       9.0712      0.00000
    469       9.1168      0.00000
    470       9.1273      0.00000
    471       9.1452      0.00000
    472       9.1619      0.00000
    473       9.1780      0.00000
    474       9.2036      0.00000
    475       9.2166      0.00000
    476       9.2233      0.00000
    477       9.2615      0.00000
    478       9.2729      0.00000
    479       9.2848      0.00000
    480       9.2965      0.00000
    481       9.3136      0.00000
    482       9.3171      0.00000
    483       9.3366      0.00000
    484       9.3393      0.00000
    485       9.3681      0.00000
    486       9.3858      0.00000
    487       9.4036      0.00000
    488       9.4321      0.00000
    489       9.4420      0.00000
    490       9.4493      0.00000
    491       9.4640      0.00000
    492       9.4762      0.00000
    493       9.4943      0.00000
    494       9.4983      0.00000
    495       9.5133      0.00000
    496       9.5225      0.00000
    497       9.5370      0.00000
    498       9.5525      0.00000
    499       9.5853      0.00000
    500       9.5954      0.00000
    501       9.6008      0.00000
    502       9.6193      0.00000
    503       9.6289      0.00000
    504       9.6482      0.00000
    505       9.6600      0.00000
    506       9.6711      0.00000
    507       9.6763      0.00000
    508       9.6903      0.00000
    509       9.7090      0.00000
    510       9.7292      0.00000
    511       9.7375      0.00000
    512       9.7503      0.00000
    513       9.7649      0.00000
    514       9.7813      0.00000
    515       9.7974      0.00000
    516       9.8110      0.00000
    517       9.8138      0.00000
    518       9.8383      0.00000
    519       9.8562      0.00000
    520       9.8605      0.00000
    521       9.8730      0.00000
    522       9.8957      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4123      2.00000
      2     -36.2700      2.00000
      3     -36.2355      2.00000
      4     -36.1996      2.00000
      5     -36.1655      2.00000
      6     -36.1320      2.00000
      7     -36.1185      2.00000
      8     -35.9667      2.00000
      9     -35.8939      2.00000
     10     -35.8886      2.00000
     11     -35.8595      2.00000
     12     -35.8065      2.00000
     13     -35.7757      2.00000
     14     -35.7563      2.00000
     15     -35.7519      2.00000
     16     -35.7403      2.00000
     17     -35.7185      2.00000
     18     -35.7166      2.00000
     19     -35.6886      2.00000
     20     -35.6862      2.00000
     21     -35.6581      2.00000
     22     -35.5406      2.00000
     23     -35.5319      2.00000
     24     -35.5268      2.00000
     25     -35.5257      2.00000
     26     -35.4943      2.00000
     27     -35.4923      2.00000
     28     -35.4299      2.00000
     29     -35.4273      2.00000
     30     -35.4269      2.00000
     31     -18.9115      2.00000
     32     -18.6954      2.00000
     33     -18.5482      2.00000
     34     -18.4223      2.00000
     35     -18.3763      2.00000
     36     -18.3356      2.00000
     37     -18.3169      2.00000
     38     -18.2606      2.00000
     39     -18.2414      2.00000
     40     -18.1985      2.00000
     41     -18.1144      2.00000
     42     -18.1002      2.00000
     43     -18.0516      2.00000
     44     -18.0332      2.00000
     45     -18.0079      2.00000
     46     -17.9935      2.00000
     47     -17.9769      2.00000
     48     -17.9055      2.00000
     49     -17.8512      2.00000
     50     -17.6691      2.00000
     51     -17.6538      2.00000
     52     -17.5366      2.00000
     53     -17.5261      2.00000
     54     -17.5143      2.00000
     55     -17.4751      2.00000
     56     -17.4559      2.00000
     57     -17.3936      2.00000
     58     -17.3852      2.00000
     59     -17.3522      2.00000
     60     -17.3402      2.00000
     61     -17.3247      2.00000
     62     -17.3082      2.00000
     63     -17.2903      2.00000
     64     -17.2415      2.00000
     65     -17.2236      2.00000
     66     -17.2163      2.00000
     67     -17.2060      2.00000
     68     -17.1987      2.00000
     69     -17.1849      2.00000
     70     -17.1658      2.00000
     71     -17.1614      2.00000
     72     -17.1529      2.00000
     73     -17.1241      2.00000
     74     -17.1112      2.00000
     75     -17.0841      2.00000
     76     -17.0757      2.00000
     77     -17.0624      2.00000
     78     -17.0431      2.00000
     79     -17.0417      2.00000
     80     -17.0313      2.00000
     81     -17.0178      2.00000
     82     -17.0099      2.00000
     83     -17.0047      2.00000
     84     -16.9901      2.00000
     85     -16.9822      2.00000
     86     -16.9677      2.00000
     87     -16.9656      2.00000
     88     -16.9551      2.00000
     89     -16.9430      2.00000
     90     -16.9312      2.00000
     91     -16.9177      2.00000
     92     -16.9156      2.00000
     93     -16.8973      2.00000
     94     -16.8944      2.00000
     95     -16.8845      2.00000
     96     -16.8610      2.00000
     97     -16.8538      2.00000
     98     -16.8474      2.00000
     99     -16.8404      2.00000
    100     -16.8307      2.00000
    101     -16.8186      2.00000
    102     -16.8081      2.00000
    103     -16.8068      2.00000
    104     -16.7920      2.00000
    105     -16.7808      2.00000
    106     -16.7693      2.00000
    107     -16.7632      2.00000
    108     -16.7568      2.00000
    109     -16.7497      2.00000
    110     -16.7407      2.00000
    111     -16.7303      2.00000
    112     -16.7109      2.00000
    113     -16.7042      2.00000
    114     -16.7013      2.00000
    115     -16.6927      2.00000
    116     -16.6913      2.00000
    117     -16.6743      2.00000
    118     -16.6710      2.00000
    119     -16.6501      2.00000
    120     -16.6327      2.00000
    121     -16.6257      2.00000
    122     -16.6173      2.00000
    123     -16.5964      2.00000
    124     -16.5869      2.00000
    125     -16.5794      2.00000
    126     -16.5715      2.00000
    127     -16.5673      2.00000
    128     -16.5519      2.00000
    129     -16.5455      2.00000
    130     -16.5370      2.00000
    131     -16.5275      2.00000
    132     -16.4808      2.00000
    133     -16.4643      2.00000
    134     -16.4341      2.00000
    135     -16.4258      2.00000
    136     -16.4019      2.00000
    137     -16.3928      2.00000
    138     -16.3602      2.00000
    139     -16.3352      2.00000
    140     -15.8139      2.00000
    141     -15.7632      2.00000
    142     -15.7335      2.00000
    143     -15.6575      2.00000
    144     -15.5806      2.00000
    145     -15.5297      2.00000
    146     -15.5140      2.00000
    147     -15.5029      2.00000
    148     -15.4604      2.00000
    149     -15.4141      2.00000
    150     -15.3923      2.00000
    151     -15.3816      2.00000
    152     -15.3674      2.00000
    153     -15.3605      2.00000
    154     -15.3463      2.00000
    155     -15.3011      2.00000
    156     -15.2934      2.00000
    157     -15.2778      2.00000
    158     -15.2460      2.00000
    159     -15.2150      2.00000
    160     -15.2069      2.00000
    161     -15.2001      2.00000
    162     -15.1976      2.00000
    163     -15.1883      2.00000
    164     -15.1753      2.00000
    165     -15.1697      2.00000
    166     -15.1627      2.00000
    167     -15.1451      2.00000
    168     -15.1349      2.00000
    169     -15.1079      2.00000
    170     -15.0913      2.00000
    171     -15.0736      2.00000
    172     -15.0679      2.00000
    173     -15.0481      2.00000
    174     -15.0376      2.00000
    175     -15.0309      2.00000
    176     -15.0076      2.00000
    177     -14.9976      2.00000
    178     -14.9841      2.00000
    179     -14.9771      2.00000
    180     -14.9576      2.00000
    181     -14.9332      2.00000
    182     -14.9231      2.00000
    183     -14.9143      2.00000
    184     -14.8933      2.00000
    185     -14.8815      2.00000
    186     -14.8661      2.00000
    187     -14.8530      2.00000
    188     -14.8459      2.00000
    189     -14.8230      2.00000
    190     -14.8196      2.00000
    191     -14.7886      2.00000
    192     -14.7663      2.00000
    193     -14.7517      2.00000
    194     -14.7292      2.00000
    195     -14.7174      2.00000
    196     -14.5498      2.00000
    197     -14.5289      2.00000
    198     -14.4532      2.00000
    199      -6.5213      2.00000
    200      -5.4473      2.00000
    201      -5.3452      2.00000
    202      -5.2485      2.00000
    203      -5.0879      2.00000
    204      -5.0800      2.00000
    205      -4.9969      2.00000
    206      -4.9789      2.00000
    207      -4.9517      2.00000
    208      -4.9308      2.00000
    209      -4.8810      2.00000
    210      -4.8001      2.00000
    211      -4.7882      2.00000
    212      -4.7447      2.00000
    213      -4.6987      2.00000
    214      -4.6746      2.00000
    215      -4.6622      2.00000
    216      -4.5988      2.00000
    217      -4.5314      2.00000
    218      -3.7642      2.00000
    219      -3.4653      2.00000
    220      -3.3899      2.00000
    221      -3.2670      2.00000
    222      -3.2044      2.00000
    223      -3.1514      2.00000
    224      -3.1245      2.00000
    225      -3.1099      2.00000
    226      -3.0909      2.00000
    227      -3.0563      2.00000
    228      -3.0166      2.00000
    229      -2.9929      2.00000
    230      -2.9617      2.00000
    231      -2.9554      2.00000
    232      -2.9426      2.00000
    233      -2.9367      2.00000
    234      -2.9058      2.00000
    235      -2.8592      2.00000
    236      -2.8379      2.00000
    237      -2.7932      2.00000
    238      -2.7743      2.00000
    239      -2.7710      2.00000
    240      -2.7498      2.00000
    241      -2.7317      2.00000
    242      -2.7235      2.00000
    243      -2.7179      2.00000
    244      -2.7010      2.00000
    245      -2.6889      2.00000
    246      -2.6726      2.00000
    247      -2.6555      2.00000
    248      -2.6342      2.00000
    249      -2.6217      2.00000
    250      -2.5926      2.00000
    251      -2.5844      2.00000
    252      -2.5792      2.00000
    253      -2.5670      2.00000
    254      -2.5356      2.00000
    255      -2.5107      2.00000
    256      -2.4895      2.00000
    257      -2.4793      2.00000
    258      -2.4433      2.00000
    259      -2.4226      2.00000
    260      -2.4006      2.00000
    261      -2.3847      2.00000
    262      -2.3708      2.00000
    263      -2.3408      2.00000
    264      -2.3353      2.00000
    265      -2.2869      2.00000
    266      -2.2748      2.00000
    267      -2.2544      2.00000
    268      -2.2157      2.00000
    269      -2.2026      2.00000
    270      -2.1920      2.00000
    271      -2.1728      2.00000
    272      -2.1445      2.00000
    273      -2.1172      2.00000
    274      -2.0793      2.00000
    275      -2.0249      2.00000
    276      -1.9390      2.00000
    277      -1.6274      2.00000
    278      -1.5531      2.00000
    279      -1.2182      2.00000
    280      -1.1322      2.00000
    281      -1.0882      2.00000
    282      -1.0656      2.00000
    283      -1.0011      2.00000
    284      -0.9936      2.00000
    285      -0.9618      2.00000
    286      -0.8661      2.00000
    287      -0.8530      2.00000
    288      -0.8392      2.00000
    289      -0.8038      2.00000
    290      -0.7807      2.00000
    291      -0.7702      2.00000
    292      -0.7392      2.00000
    293      -0.7324      2.00000
    294      -0.7177      2.00000
    295      -0.6933      2.00000
    296      -0.6819      2.00000
    297      -0.6692      2.00000
    298      -0.6430      2.00000
    299      -0.6193      2.00000
    300      -0.6094      2.00000
    301      -0.5924      2.00000
    302      -0.5583      2.00000
    303      -0.5525      2.00000
    304      -0.5465      2.00000
    305      -0.5285      2.00000
    306      -0.4923      2.00000
    307      -0.4667      2.00000
    308      -0.4638      2.00000
    309      -0.4439      2.00000
    310      -0.4250      2.00000
    311      -0.3997      2.00000
    312      -0.3751      2.00000
    313      -0.3669      2.00000
    314      -0.3660      2.00000
    315      -0.3478      2.00000
    316      -0.3329      2.00000
    317      -0.3033      2.00000
    318      -0.3016      2.00000
    319      -0.2903      2.00000
    320      -0.2826      2.00000
    321      -0.2597      2.00000
    322      -0.2359      2.00000
    323      -0.2278      2.00000
    324      -0.2244      2.00000
    325      -0.2197      2.00000
    326      -0.1980      2.00000
    327      -0.1788      2.00000
    328      -0.1629      2.00000
    329      -0.1537      2.00000
    330      -0.1352      2.00000
    331      -0.1168      2.00000
    332      -0.1164      2.00000
    333      -0.0799      2.00000
    334      -0.0725      2.00000
    335      -0.0509      2.00000
    336      -0.0178      2.00000
    337       0.0050      2.00000
    338       0.0127      2.00000
    339       0.0330      2.00000
    340       0.0431      2.00000
    341       0.0651      2.00000
    342       0.0811      2.00000
    343       0.0891      2.00000
    344       0.1176      2.00000
    345       0.1510      2.00000
    346       0.1740      2.00000
    347       0.2042      2.00000
    348       0.2167      2.00000
    349       0.2322      2.00000
    350       0.2362      2.00000
    351       0.2604      2.00000
    352       0.2796      2.00000
    353       0.3059      2.00000
    354       0.3340      2.00000
    355       0.3470      2.00000
    356       0.3795      2.00000
    357       0.4131      2.00000
    358       0.4233      2.00000
    359       0.4640      2.00000
    360       0.4768      2.00000
    361       0.4901      2.00000
    362       0.5325      2.00000
    363       0.5493      2.00000
    364       0.5617      2.00000
    365       0.6538      2.00000
    366       0.6815      2.00000
    367       0.6885      2.00000
    368       0.7061      2.00000
    369       0.7226      2.00000
    370       0.7623      2.00000
    371       0.8298      2.00000
    372       0.8573      2.00000
    373       0.9081      2.00000
    374       0.9288      2.00000
    375       0.9746      2.00000
    376       1.0034      2.00000
    377       1.0399      2.00000
    378       1.0585      2.00000
    379       1.0658      2.00000
    380       1.0892      2.00000
    381       1.1044      2.00000
    382       1.1182      2.00000
    383       1.1576      2.00000
    384       1.1641      2.00000
    385       1.1940      2.00000
    386       1.2017      2.00000
    387       1.2221      2.00000
    388       1.2435      2.00000
    389       1.2535      2.00000
    390       1.2613      2.00000
    391       1.2739      2.00000
    392       1.2868      2.00000
    393       1.2891      2.00000
    394       1.3208      2.00000
    395       1.3372      2.00000
    396       1.3495      2.00000
    397       1.3684      2.00000
    398       1.3825      2.00000
    399       1.4006      2.00000
    400       1.4061      2.00000
    401       1.4176      2.00000
    402       1.4375      2.00000
    403       1.4450      2.00000
    404       1.4710      2.00000
    405       1.4759      2.00000
    406       1.4836      2.00000
    407       1.4944      2.00000
    408       1.5118      2.00000
    409       1.5160      2.00000
    410       1.5465      2.00000
    411       1.5534      2.00000
    412       1.5715      2.00000
    413       1.6024      2.00000
    414       1.6084      2.00000
    415       1.6161      2.00000
    416       1.6277      2.00000
    417       1.6448      2.00000
    418       1.6541      2.00000
    419       1.6972      2.00000
    420       1.7018      2.00000
    421       1.7170      2.00000
    422       1.7450      2.00000
    423       1.7689      2.00000
    424       1.7851      2.00000
    425       1.7984      2.00000
    426       1.8204      2.00000
    427       1.8356      2.00000
    428       1.8803      2.00000
    429       1.9360      2.00000
    430       1.9664      2.00000
    431       1.9937      2.00000
    432       2.0492      2.00000
    433       7.2661      0.00000
    434       7.9318      0.00000
    435       8.0061      0.00000
    436       8.0711      0.00000
    437       8.0779      0.00000
    438       8.1598      0.00000
    439       8.2247      0.00000
    440       8.3558      0.00000
    441       8.3906      0.00000
    442       8.4407      0.00000
    443       8.4634      0.00000
    444       8.5195      0.00000
    445       8.5682      0.00000
    446       8.5960      0.00000
    447       8.6084      0.00000
    448       8.6157      0.00000
    449       8.6507      0.00000
    450       8.6738      0.00000
    451       8.7127      0.00000
    452       8.7388      0.00000
    453       8.7733      0.00000
    454       8.7970      0.00000
    455       8.8205      0.00000
    456       8.8288      0.00000
    457       8.8640      0.00000
    458       8.8809      0.00000
    459       8.9020      0.00000
    460       8.9161      0.00000
    461       8.9444      0.00000
    462       8.9815      0.00000
    463       9.0001      0.00000
    464       9.0081      0.00000
    465       9.0244      0.00000
    466       9.0422      0.00000
    467       9.0711      0.00000
    468       9.0907      0.00000
    469       9.1014      0.00000
    470       9.1213      0.00000
    471       9.1478      0.00000
    472       9.1577      0.00000
    473       9.1827      0.00000
    474       9.2012      0.00000
    475       9.2094      0.00000
    476       9.2197      0.00000
    477       9.2292      0.00000
    478       9.2571      0.00000
    479       9.2600      0.00000
    480       9.2723      0.00000
    481       9.3021      0.00000
    482       9.3131      0.00000
    483       9.3230      0.00000
    484       9.3358      0.00000
    485       9.3644      0.00000
    486       9.3782      0.00000
    487       9.3935      0.00000
    488       9.4034      0.00000
    489       9.4123      0.00000
    490       9.4134      0.00000
    491       9.4328      0.00000
    492       9.4403      0.00000
    493       9.4640      0.00000
    494       9.4696      0.00000
    495       9.5042      0.00000
    496       9.5143      0.00000
    497       9.5267      0.00000
    498       9.5390      0.00000
    499       9.5546      0.00000
    500       9.5694      0.00000
    501       9.5773      0.00000
    502       9.6013      0.00000
    503       9.6054      0.00000
    504       9.6157      0.00000
    505       9.6218      0.00000
    506       9.6378      0.00000
    507       9.6489      0.00000
    508       9.6615      0.00000
    509       9.6738      0.00000
    510       9.6898      0.00000
    511       9.7000      0.00000
    512       9.7070      0.00000
    513       9.7125      0.00000
    514       9.7333      0.00000
    515       9.7682      0.00000
    516       9.7861      0.00000
    517       9.8045      0.00000
    518       9.8150      0.00000
    519       9.8349      0.00000
    520       9.8498      0.00000
    521       9.8521      0.00000
    522       9.8844      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4123      2.00000
      2     -36.2700      2.00000
      3     -36.2355      2.00000
      4     -36.1996      2.00000
      5     -36.1655      2.00000
      6     -36.1320      2.00000
      7     -36.1185      2.00000
      8     -35.9667      2.00000
      9     -35.8939      2.00000
     10     -35.8886      2.00000
     11     -35.8595      2.00000
     12     -35.8065      2.00000
     13     -35.7757      2.00000
     14     -35.7563      2.00000
     15     -35.7519      2.00000
     16     -35.7403      2.00000
     17     -35.7186      2.00000
     18     -35.7166      2.00000
     19     -35.6886      2.00000
     20     -35.6862      2.00000
     21     -35.6581      2.00000
     22     -35.5406      2.00000
     23     -35.5319      2.00000
     24     -35.5269      2.00000
     25     -35.5257      2.00000
     26     -35.4943      2.00000
     27     -35.4923      2.00000
     28     -35.4299      2.00000
     29     -35.4273      2.00000
     30     -35.4269      2.00000
     31     -18.9123      2.00000
     32     -18.6692      2.00000
     33     -18.5891      2.00000
     34     -18.4103      2.00000
     35     -18.3747      2.00000
     36     -18.3340      2.00000
     37     -18.3186      2.00000
     38     -18.2642      2.00000
     39     -18.2324      2.00000
     40     -18.2057      2.00000
     41     -18.1209      2.00000
     42     -18.1000      2.00000
     43     -18.0427      2.00000
     44     -18.0269      2.00000
     45     -18.0120      2.00000
     46     -17.9917      2.00000
     47     -17.9806      2.00000
     48     -17.9150      2.00000
     49     -17.8471      2.00000
     50     -17.6509      2.00000
     51     -17.6301      2.00000
     52     -17.5827      2.00000
     53     -17.5266      2.00000
     54     -17.4852      2.00000
     55     -17.4583      2.00000
     56     -17.4436      2.00000
     57     -17.4270      2.00000
     58     -17.3977      2.00000
     59     -17.3677      2.00000
     60     -17.3458      2.00000
     61     -17.3239      2.00000
     62     -17.3064      2.00000
     63     -17.2705      2.00000
     64     -17.2370      2.00000
     65     -17.2305      2.00000
     66     -17.2274      2.00000
     67     -17.2141      2.00000
     68     -17.1980      2.00000
     69     -17.1904      2.00000
     70     -17.1723      2.00000
     71     -17.1691      2.00000
     72     -17.1332      2.00000
     73     -17.1204      2.00000
     74     -17.1033      2.00000
     75     -17.0848      2.00000
     76     -17.0696      2.00000
     77     -17.0616      2.00000
     78     -17.0420      2.00000
     79     -17.0345      2.00000
     80     -17.0318      2.00000
     81     -17.0153      2.00000
     82     -17.0111      2.00000
     83     -17.0015      2.00000
     84     -16.9906      2.00000
     85     -16.9801      2.00000
     86     -16.9706      2.00000
     87     -16.9658      2.00000
     88     -16.9636      2.00000
     89     -16.9516      2.00000
     90     -16.9387      2.00000
     91     -16.9204      2.00000
     92     -16.9180      2.00000
     93     -16.8889      2.00000
     94     -16.8879      2.00000
     95     -16.8753      2.00000
     96     -16.8665      2.00000
     97     -16.8535      2.00000
     98     -16.8439      2.00000
     99     -16.8413      2.00000
    100     -16.8247      2.00000
    101     -16.8197      2.00000
    102     -16.8141      2.00000
    103     -16.7933      2.00000
    104     -16.7896      2.00000
    105     -16.7867      2.00000
    106     -16.7792      2.00000
    107     -16.7684      2.00000
    108     -16.7578      2.00000
    109     -16.7508      2.00000
    110     -16.7372      2.00000
    111     -16.7359      2.00000
    112     -16.7225      2.00000
    113     -16.7068      2.00000
    114     -16.6959      2.00000
    115     -16.6934      2.00000
    116     -16.6891      2.00000
    117     -16.6786      2.00000
    118     -16.6616      2.00000
    119     -16.6475      2.00000
    120     -16.6361      2.00000
    121     -16.6251      2.00000
    122     -16.6136      2.00000
    123     -16.5928      2.00000
    124     -16.5905      2.00000
    125     -16.5760      2.00000
    126     -16.5673      2.00000
    127     -16.5641      2.00000
    128     -16.5503      2.00000
    129     -16.5448      2.00000
    130     -16.5377      2.00000
    131     -16.5255      2.00000
    132     -16.4873      2.00000
    133     -16.4648      2.00000
    134     -16.4354      2.00000
    135     -16.4278      2.00000
    136     -16.3981      2.00000
    137     -16.3924      2.00000
    138     -16.3624      2.00000
    139     -16.3333      2.00000
    140     -15.8074      2.00000
    141     -15.7419      2.00000
    142     -15.7302      2.00000
    143     -15.6727      2.00000
    144     -15.5901      2.00000
    145     -15.5397      2.00000
    146     -15.5286      2.00000
    147     -15.5068      2.00000
    148     -15.4343      2.00000
    149     -15.4118      2.00000
    150     -15.3979      2.00000
    151     -15.3914      2.00000
    152     -15.3816      2.00000
    153     -15.3503      2.00000
    154     -15.3342      2.00000
    155     -15.3160      2.00000
    156     -15.2927      2.00000
    157     -15.2681      2.00000
    158     -15.2418      2.00000
    159     -15.2209      2.00000
    160     -15.2178      2.00000
    161     -15.1943      2.00000
    162     -15.1932      2.00000
    163     -15.1785      2.00000
    164     -15.1763      2.00000
    165     -15.1715      2.00000
    166     -15.1603      2.00000
    167     -15.1531      2.00000
    168     -15.1337      2.00000
    169     -15.1070      2.00000
    170     -15.0952      2.00000
    171     -15.0778      2.00000
    172     -15.0657      2.00000
    173     -15.0471      2.00000
    174     -15.0380      2.00000
    175     -15.0240      2.00000
    176     -15.0019      2.00000
    177     -14.9971      2.00000
    178     -14.9878      2.00000
    179     -14.9736      2.00000
    180     -14.9584      2.00000
    181     -14.9354      2.00000
    182     -14.9252      2.00000
    183     -14.9093      2.00000
    184     -14.8937      2.00000
    185     -14.8881      2.00000
    186     -14.8652      2.00000
    187     -14.8523      2.00000
    188     -14.8395      2.00000
    189     -14.8301      2.00000
    190     -14.8199      2.00000
    191     -14.7854      2.00000
    192     -14.7631      2.00000
    193     -14.7559      2.00000
    194     -14.7293      2.00000
    195     -14.7175      2.00000
    196     -14.5503      2.00000
    197     -14.5287      2.00000
    198     -14.4532      2.00000
    199      -6.5200      2.00000
    200      -5.4336      2.00000
    201      -5.3215      2.00000
    202      -5.2996      2.00000
    203      -5.0919      2.00000
    204      -5.0742      2.00000
    205      -4.9932      2.00000
    206      -4.9612      2.00000
    207      -4.9565      2.00000
    208      -4.9338      2.00000
    209      -4.8793      2.00000
    210      -4.7983      2.00000
    211      -4.7882      2.00000
    212      -4.7470      2.00000
    213      -4.6990      2.00000
    214      -4.6712      2.00000
    215      -4.6643      2.00000
    216      -4.6006      2.00000
    217      -4.5321      2.00000
    218      -3.6949      2.00000
    219      -3.5057      2.00000
    220      -3.3990      2.00000
    221      -3.2762      2.00000
    222      -3.2478      2.00000
    223      -3.1814      2.00000
    224      -3.1428      2.00000
    225      -3.0895      2.00000
    226      -3.0760      2.00000
    227      -3.0448      2.00000
    228      -3.0091      2.00000
    229      -2.9836      2.00000
    230      -2.9827      2.00000
    231      -2.9654      2.00000
    232      -2.9558      2.00000
    233      -2.9156      2.00000
    234      -2.8992      2.00000
    235      -2.8672      2.00000
    236      -2.8284      2.00000
    237      -2.8009      2.00000
    238      -2.7922      2.00000
    239      -2.7648      2.00000
    240      -2.7348      2.00000
    241      -2.7268      2.00000
    242      -2.7223      2.00000
    243      -2.7174      2.00000
    244      -2.7019      2.00000
    245      -2.6944      2.00000
    246      -2.6840      2.00000
    247      -2.6519      2.00000
    248      -2.6415      2.00000
    249      -2.6194      2.00000
    250      -2.5889      2.00000
    251      -2.5877      2.00000
    252      -2.5625      2.00000
    253      -2.5558      2.00000
    254      -2.5384      2.00000
    255      -2.5113      2.00000
    256      -2.4948      2.00000
    257      -2.4743      2.00000
    258      -2.4425      2.00000
    259      -2.4263      2.00000
    260      -2.3899      2.00000
    261      -2.3844      2.00000
    262      -2.3725      2.00000
    263      -2.3392      2.00000
    264      -2.3291      2.00000
    265      -2.3013      2.00000
    266      -2.2793      2.00000
    267      -2.2448      2.00000
    268      -2.2144      2.00000
    269      -2.2024      2.00000
    270      -2.1777      2.00000
    271      -2.1744      2.00000
    272      -2.1402      2.00000
    273      -2.1196      2.00000
    274      -2.0818      2.00000
    275      -2.0232      2.00000
    276      -1.9401      2.00000
    277      -1.6273      2.00000
    278      -1.5120      2.00000
    279      -1.2192      2.00000
    280      -1.1621      2.00000
    281      -1.1000      2.00000
    282      -1.0810      2.00000
    283      -0.9984      2.00000
    284      -0.9829      2.00000
    285      -0.9487      2.00000
    286      -0.8859      2.00000
    287      -0.8552      2.00000
    288      -0.8390      2.00000
    289      -0.7979      2.00000
    290      -0.7869      2.00000
    291      -0.7635      2.00000
    292      -0.7415      2.00000
    293      -0.7333      2.00000
    294      -0.7260      2.00000
    295      -0.6899      2.00000
    296      -0.6717      2.00000
    297      -0.6577      2.00000
    298      -0.6492      2.00000
    299      -0.6314      2.00000
    300      -0.6203      2.00000
    301      -0.5964      2.00000
    302      -0.5635      2.00000
    303      -0.5488      2.00000
    304      -0.5406      2.00000
    305      -0.5345      2.00000
    306      -0.4945      2.00000
    307      -0.4779      2.00000
    308      -0.4548      2.00000
    309      -0.4497      2.00000
    310      -0.4219      2.00000
    311      -0.3900      2.00000
    312      -0.3887      2.00000
    313      -0.3788      2.00000
    314      -0.3610      2.00000
    315      -0.3392      2.00000
    316      -0.3214      2.00000
    317      -0.3076      2.00000
    318      -0.2980      2.00000
    319      -0.2838      2.00000
    320      -0.2743      2.00000
    321      -0.2655      2.00000
    322      -0.2453      2.00000
    323      -0.2338      2.00000
    324      -0.2250      2.00000
    325      -0.2075      2.00000
    326      -0.2066      2.00000
    327      -0.1757      2.00000
    328      -0.1577      2.00000
    329      -0.1522      2.00000
    330      -0.1386      2.00000
    331      -0.1142      2.00000
    332      -0.1089      2.00000
    333      -0.0817      2.00000
    334      -0.0686      2.00000
    335      -0.0389      2.00000
    336      -0.0124      2.00000
    337      -0.0035      2.00000
    338       0.0144      2.00000
    339       0.0261      2.00000
    340       0.0475      2.00000
    341       0.0664      2.00000
    342       0.0742      2.00000
    343       0.0758      2.00000
    344       0.1377      2.00000
    345       0.1573      2.00000
    346       0.1623      2.00000
    347       0.2007      2.00000
    348       0.2122      2.00000
    349       0.2291      2.00000
    350       0.2463      2.00000
    351       0.2555      2.00000
    352       0.2784      2.00000
    353       0.3093      2.00000
    354       0.3360      2.00000
    355       0.3412      2.00000
    356       0.3873      2.00000
    357       0.4060      2.00000
    358       0.4316      2.00000
    359       0.4511      2.00000
    360       0.4829      2.00000
    361       0.4921      2.00000
    362       0.5189      2.00000
    363       0.5514      2.00000
    364       0.5633      2.00000
    365       0.6502      2.00000
    366       0.6842      2.00000
    367       0.6978      2.00000
    368       0.7107      2.00000
    369       0.7268      2.00000
    370       0.7664      2.00000
    371       0.8482      2.00000
    372       0.8701      2.00000
    373       0.9119      2.00000
    374       0.9404      2.00000
    375       0.9651      2.00000
    376       0.9984      2.00000
    377       1.0262      2.00000
    378       1.0458      2.00000
    379       1.0626      2.00000
    380       1.0979      2.00000
    381       1.1096      2.00000
    382       1.1270      2.00000
    383       1.1469      2.00000
    384       1.1558      2.00000
    385       1.1780      2.00000
    386       1.2105      2.00000
    387       1.2263      2.00000
    388       1.2446      2.00000
    389       1.2492      2.00000
    390       1.2580      2.00000
    391       1.2678      2.00000
    392       1.2897      2.00000
    393       1.3029      2.00000
    394       1.3314      2.00000
    395       1.3338      2.00000
    396       1.3473      2.00000
    397       1.3742      2.00000
    398       1.3822      2.00000
    399       1.3949      2.00000
    400       1.4116      2.00000
    401       1.4183      2.00000
    402       1.4337      2.00000
    403       1.4433      2.00000
    404       1.4560      2.00000
    405       1.4693      2.00000
    406       1.4844      2.00000
    407       1.4944      2.00000
    408       1.5052      2.00000
    409       1.5213      2.00000
    410       1.5326      2.00000
    411       1.5569      2.00000
    412       1.5819      2.00000
    413       1.5909      2.00000
    414       1.6144      2.00000
    415       1.6197      2.00000
    416       1.6257      2.00000
    417       1.6436      2.00000
    418       1.6693      2.00000
    419       1.6894      2.00000
    420       1.7089      2.00000
    421       1.7239      2.00000
    422       1.7473      2.00000
    423       1.7615      2.00000
    424       1.7883      2.00000
    425       1.8041      2.00000
    426       1.8199      2.00000
    427       1.8351      2.00000
    428       1.8806      2.00000
    429       1.9341      2.00000
    430       1.9676      2.00000
    431       1.9936      2.00000
    432       2.0477      2.00000
    433       7.2758      0.00000
    434       7.8690      0.00000
    435       8.0186      0.00000
    436       8.0802      0.00000
    437       8.1070      0.00000
    438       8.1260      0.00000
    439       8.2772      0.00000
    440       8.3708      0.00000
    441       8.3738      0.00000
    442       8.4402      0.00000
    443       8.4639      0.00000
    444       8.5048      0.00000
    445       8.5278      0.00000
    446       8.5757      0.00000
    447       8.6243      0.00000
    448       8.6446      0.00000
    449       8.6685      0.00000
    450       8.7015      0.00000
    451       8.7457      0.00000
    452       8.7472      0.00000
    453       8.7573      0.00000
    454       8.7887      0.00000
    455       8.8191      0.00000
    456       8.8427      0.00000
    457       8.8807      0.00000
    458       8.8922      0.00000
    459       8.9097      0.00000
    460       8.9263      0.00000
    461       8.9409      0.00000
    462       8.9457      0.00000
    463       8.9792      0.00000
    464       9.0094      0.00000
    465       9.0333      0.00000
    466       9.0383      0.00000
    467       9.0638      0.00000
    468       9.0826      0.00000
    469       9.0999      0.00000
    470       9.1104      0.00000
    471       9.1352      0.00000
    472       9.1468      0.00000
    473       9.1619      0.00000
    474       9.1767      0.00000
    475       9.1939      0.00000
    476       9.2145      0.00000
    477       9.2265      0.00000
    478       9.2410      0.00000
    479       9.2695      0.00000
    480       9.2809      0.00000
    481       9.2979      0.00000
    482       9.3153      0.00000
    483       9.3252      0.00000
    484       9.3394      0.00000
    485       9.3563      0.00000
    486       9.3661      0.00000
    487       9.3760      0.00000
    488       9.3803      0.00000
    489       9.4031      0.00000
    490       9.4227      0.00000
    491       9.4400      0.00000
    492       9.4491      0.00000
    493       9.4567      0.00000
    494       9.4913      0.00000
    495       9.5092      0.00000
    496       9.5161      0.00000
    497       9.5310      0.00000
    498       9.5499      0.00000
    499       9.5560      0.00000
    500       9.5607      0.00000
    501       9.5786      0.00000
    502       9.5952      0.00000
    503       9.5999      0.00000
    504       9.6046      0.00000
    505       9.6270      0.00000
    506       9.6368      0.00000
    507       9.6460      0.00000
    508       9.6531      0.00000
    509       9.6770      0.00000
    510       9.6914      0.00000
    511       9.6982      0.00000
    512       9.7175      0.00000
    513       9.7212      0.00000
    514       9.7441      0.00000
    515       9.7534      0.00000
    516       9.7631      0.00000
    517       9.8113      0.00000
    518       9.8283      0.00000
    519       9.8423      0.00000
    520       9.8541      0.00000
    521       9.8631      0.00000
    522       9.8804      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4123      2.00000
      2     -36.2700      2.00000
      3     -36.2355      2.00000
      4     -36.1996      2.00000
      5     -36.1655      2.00000
      6     -36.1320      2.00000
      7     -36.1185      2.00000
      8     -35.9667      2.00000
      9     -35.8939      2.00000
     10     -35.8886      2.00000
     11     -35.8595      2.00000
     12     -35.8065      2.00000
     13     -35.7757      2.00000
     14     -35.7563      2.00000
     15     -35.7519      2.00000
     16     -35.7403      2.00000
     17     -35.7185      2.00000
     18     -35.7166      2.00000
     19     -35.6886      2.00000
     20     -35.6862      2.00000
     21     -35.6581      2.00000
     22     -35.5406      2.00000
     23     -35.5319      2.00000
     24     -35.5269      2.00000
     25     -35.5257      2.00000
     26     -35.4943      2.00000
     27     -35.4923      2.00000
     28     -35.4299      2.00000
     29     -35.4273      2.00000
     30     -35.4269      2.00000
     31     -18.8991      2.00000
     32     -18.6664      2.00000
     33     -18.6051      2.00000
     34     -18.4165      2.00000
     35     -18.3810      2.00000
     36     -18.3439      2.00000
     37     -18.2921      2.00000
     38     -18.2800      2.00000
     39     -18.2322      2.00000
     40     -18.2103      2.00000
     41     -18.1202      2.00000
     42     -18.0977      2.00000
     43     -18.0370      2.00000
     44     -18.0336      2.00000
     45     -18.0161      2.00000
     46     -17.9983      2.00000
     47     -17.9782      2.00000
     48     -17.9077      2.00000
     49     -17.8479      2.00000
     50     -17.6780      2.00000
     51     -17.5834      2.00000
     52     -17.5527      2.00000
     53     -17.5276      2.00000
     54     -17.5109      2.00000
     55     -17.4756      2.00000
     56     -17.4263      2.00000
     57     -17.4055      2.00000
     58     -17.3867      2.00000
     59     -17.3584      2.00000
     60     -17.3440      2.00000
     61     -17.3375      2.00000
     62     -17.3152      2.00000
     63     -17.2942      2.00000
     64     -17.2438      2.00000
     65     -17.2218      2.00000
     66     -17.2174      2.00000
     67     -17.2112      2.00000
     68     -17.1933      2.00000
     69     -17.1817      2.00000
     70     -17.1812      2.00000
     71     -17.1661      2.00000
     72     -17.1444      2.00000
     73     -17.1293      2.00000
     74     -17.1122      2.00000
     75     -17.0925      2.00000
     76     -17.0800      2.00000
     77     -17.0648      2.00000
     78     -17.0418      2.00000
     79     -17.0353      2.00000
     80     -17.0247      2.00000
     81     -17.0189      2.00000
     82     -17.0108      2.00000
     83     -16.9980      2.00000
     84     -16.9847      2.00000
     85     -16.9752      2.00000
     86     -16.9670      2.00000
     87     -16.9575      2.00000
     88     -16.9542      2.00000
     89     -16.9515      2.00000
     90     -16.9355      2.00000
     91     -16.9228      2.00000
     92     -16.9187      2.00000
     93     -16.9010      2.00000
     94     -16.8951      2.00000
     95     -16.8851      2.00000
     96     -16.8663      2.00000
     97     -16.8600      2.00000
     98     -16.8468      2.00000
     99     -16.8350      2.00000
    100     -16.8268      2.00000
    101     -16.8192      2.00000
    102     -16.8093      2.00000
    103     -16.7922      2.00000
    104     -16.7840      2.00000
    105     -16.7826      2.00000
    106     -16.7753      2.00000
    107     -16.7673      2.00000
    108     -16.7651      2.00000
    109     -16.7413      2.00000
    110     -16.7356      2.00000
    111     -16.7277      2.00000
    112     -16.7224      2.00000
    113     -16.7061      2.00000
    114     -16.6996      2.00000
    115     -16.6965      2.00000
    116     -16.6814      2.00000
    117     -16.6751      2.00000
    118     -16.6718      2.00000
    119     -16.6500      2.00000
    120     -16.6398      2.00000
    121     -16.6225      2.00000
    122     -16.6142      2.00000
    123     -16.5954      2.00000
    124     -16.5886      2.00000
    125     -16.5826      2.00000
    126     -16.5695      2.00000
    127     -16.5631      2.00000
    128     -16.5500      2.00000
    129     -16.5416      2.00000
    130     -16.5400      2.00000
    131     -16.5284      2.00000
    132     -16.4836      2.00000
    133     -16.4647      2.00000
    134     -16.4314      2.00000
    135     -16.4282      2.00000
    136     -16.3969      2.00000
    137     -16.3952      2.00000
    138     -16.3627      2.00000
    139     -16.3331      2.00000
    140     -15.8280      2.00000
    141     -15.7336      2.00000
    142     -15.7182      2.00000
    143     -15.6641      2.00000
    144     -15.5942      2.00000
    145     -15.5398      2.00000
    146     -15.5297      2.00000
    147     -15.4892      2.00000
    148     -15.4555      2.00000
    149     -15.4144      2.00000
    150     -15.4099      2.00000
    151     -15.3838      2.00000
    152     -15.3587      2.00000
    153     -15.3414      2.00000
    154     -15.3379      2.00000
    155     -15.3247      2.00000
    156     -15.2941      2.00000
    157     -15.2763      2.00000
    158     -15.2420      2.00000
    159     -15.2177      2.00000
    160     -15.2076      2.00000
    161     -15.2065      2.00000
    162     -15.1940      2.00000
    163     -15.1890      2.00000
    164     -15.1698      2.00000
    165     -15.1672      2.00000
    166     -15.1636      2.00000
    167     -15.1563      2.00000
    168     -15.1293      2.00000
    169     -15.1034      2.00000
    170     -15.0930      2.00000
    171     -15.0800      2.00000
    172     -15.0690      2.00000
    173     -15.0447      2.00000
    174     -15.0406      2.00000
    175     -15.0255      2.00000
    176     -15.0050      2.00000
    177     -14.9947      2.00000
    178     -14.9832      2.00000
    179     -14.9775      2.00000
    180     -14.9592      2.00000
    181     -14.9365      2.00000
    182     -14.9218      2.00000
    183     -14.9133      2.00000
    184     -14.8892      2.00000
    185     -14.8857      2.00000
    186     -14.8635      2.00000
    187     -14.8551      2.00000
    188     -14.8437      2.00000
    189     -14.8278      2.00000
    190     -14.8197      2.00000
    191     -14.7882      2.00000
    192     -14.7645      2.00000
    193     -14.7543      2.00000
    194     -14.7289      2.00000
    195     -14.7191      2.00000
    196     -14.5496      2.00000
    197     -14.5282      2.00000
    198     -14.4536      2.00000
    199      -6.5169      2.00000
    200      -5.4396      2.00000
    201      -5.3610      2.00000
    202      -5.2468      2.00000
    203      -5.0855      2.00000
    204      -5.0799      2.00000
    205      -4.9890      2.00000
    206      -4.9680      2.00000
    207      -4.9647      2.00000
    208      -4.9339      2.00000
    209      -4.8767      2.00000
    210      -4.7963      2.00000
    211      -4.7890      2.00000
    212      -4.7490      2.00000
    213      -4.7064      2.00000
    214      -4.6720      2.00000
    215      -4.6586      2.00000
    216      -4.5963      2.00000
    217      -4.5329      2.00000
    218      -3.6937      2.00000
    219      -3.4616      2.00000
    220      -3.3975      2.00000
    221      -3.2754      2.00000
    222      -3.2435      2.00000
    223      -3.1543      2.00000
    224      -3.1118      2.00000
    225      -3.0970      2.00000
    226      -3.0793      2.00000
    227      -3.0705      2.00000
    228      -3.0173      2.00000
    229      -2.9985      2.00000
    230      -2.9804      2.00000
    231      -2.9560      2.00000
    232      -2.9437      2.00000
    233      -2.9198      2.00000
    234      -2.9012      2.00000
    235      -2.8652      2.00000
    236      -2.8314      2.00000
    237      -2.8174      2.00000
    238      -2.7916      2.00000
    239      -2.7667      2.00000
    240      -2.7503      2.00000
    241      -2.7437      2.00000
    242      -2.7356      2.00000
    243      -2.7196      2.00000
    244      -2.7039      2.00000
    245      -2.6944      2.00000
    246      -2.6666      2.00000
    247      -2.6630      2.00000
    248      -2.6323      2.00000
    249      -2.6190      2.00000
    250      -2.5911      2.00000
    251      -2.5744      2.00000
    252      -2.5732      2.00000
    253      -2.5561      2.00000
    254      -2.5530      2.00000
    255      -2.5086      2.00000
    256      -2.4942      2.00000
    257      -2.4740      2.00000
    258      -2.4401      2.00000
    259      -2.4123      2.00000
    260      -2.3973      2.00000
    261      -2.3935      2.00000
    262      -2.3766      2.00000
    263      -2.3417      2.00000
    264      -2.3318      2.00000
    265      -2.3037      2.00000
    266      -2.2787      2.00000
    267      -2.2549      2.00000
    268      -2.2212      2.00000
    269      -2.2028      2.00000
    270      -2.1864      2.00000
    271      -2.1773      2.00000
    272      -2.1438      2.00000
    273      -2.1178      2.00000
    274      -2.0761      2.00000
    275      -2.0167      2.00000
    276      -1.9398      2.00000
    277      -1.6290      2.00000
    278      -1.5731      2.00000
    279      -1.2265      2.00000
    280      -1.1354      2.00000
    281      -1.0781      2.00000
    282      -1.0419      2.00000
    283      -0.9993      2.00000
    284      -0.9754      2.00000
    285      -0.9543      2.00000
    286      -0.8908      2.00000
    287      -0.8698      2.00000
    288      -0.8170      2.00000
    289      -0.8111      2.00000
    290      -0.7838      2.00000
    291      -0.7667      2.00000
    292      -0.7607      2.00000
    293      -0.7200      2.00000
    294      -0.7139      2.00000
    295      -0.7002      2.00000
    296      -0.6852      2.00000
    297      -0.6752      2.00000
    298      -0.6488      2.00000
    299      -0.6307      2.00000
    300      -0.6222      2.00000
    301      -0.6100      2.00000
    302      -0.5570      2.00000
    303      -0.5466      2.00000
    304      -0.5379      2.00000
    305      -0.5234      2.00000
    306      -0.4920      2.00000
    307      -0.4678      2.00000
    308      -0.4542      2.00000
    309      -0.4385      2.00000
    310      -0.4267      2.00000
    311      -0.3823      2.00000
    312      -0.3769      2.00000
    313      -0.3713      2.00000
    314      -0.3539      2.00000
    315      -0.3443      2.00000
    316      -0.3171      2.00000
    317      -0.3095      2.00000
    318      -0.2983      2.00000
    319      -0.2877      2.00000
    320      -0.2784      2.00000
    321      -0.2658      2.00000
    322      -0.2425      2.00000
    323      -0.2320      2.00000
    324      -0.2217      2.00000
    325      -0.2107      2.00000
    326      -0.2055      2.00000
    327      -0.1796      2.00000
    328      -0.1672      2.00000
    329      -0.1405      2.00000
    330      -0.1285      2.00000
    331      -0.1235      2.00000
    332      -0.1174      2.00000
    333      -0.0882      2.00000
    334      -0.0682      2.00000
    335      -0.0530      2.00000
    336      -0.0145      2.00000
    337       0.0076      2.00000
    338       0.0136      2.00000
    339       0.0319      2.00000
    340       0.0460      2.00000
    341       0.0738      2.00000
    342       0.0851      2.00000
    343       0.0908      2.00000
    344       0.1239      2.00000
    345       0.1567      2.00000
    346       0.1716      2.00000
    347       0.1982      2.00000
    348       0.2155      2.00000
    349       0.2232      2.00000
    350       0.2462      2.00000
    351       0.2524      2.00000
    352       0.2803      2.00000
    353       0.3060      2.00000
    354       0.3373      2.00000
    355       0.3510      2.00000
    356       0.3848      2.00000
    357       0.4080      2.00000
    358       0.4239      2.00000
    359       0.4540      2.00000
    360       0.4791      2.00000
    361       0.4948      2.00000
    362       0.5273      2.00000
    363       0.5522      2.00000
    364       0.5568      2.00000
    365       0.6515      2.00000
    366       0.6651      2.00000
    367       0.6819      2.00000
    368       0.7096      2.00000
    369       0.7255      2.00000
    370       0.8292      2.00000
    371       0.8502      2.00000
    372       0.8682      2.00000
    373       0.9158      2.00000
    374       0.9323      2.00000
    375       0.9545      2.00000
    376       0.9989      2.00000
    377       1.0183      2.00000
    378       1.0436      2.00000
    379       1.0503      2.00000
    380       1.0803      2.00000
    381       1.0907      2.00000
    382       1.1077      2.00000
    383       1.1490      2.00000
    384       1.1748      2.00000
    385       1.1982      2.00000
    386       1.2129      2.00000
    387       1.2244      2.00000
    388       1.2436      2.00000
    389       1.2514      2.00000
    390       1.2592      2.00000
    391       1.2708      2.00000
    392       1.2844      2.00000
    393       1.2984      2.00000
    394       1.3276      2.00000
    395       1.3402      2.00000
    396       1.3477      2.00000
    397       1.3718      2.00000
    398       1.3937      2.00000
    399       1.3977      2.00000
    400       1.4086      2.00000
    401       1.4191      2.00000
    402       1.4303      2.00000
    403       1.4359      2.00000
    404       1.4649      2.00000
    405       1.4738      2.00000
    406       1.4817      2.00000
    407       1.5104      2.00000
    408       1.5133      2.00000
    409       1.5238      2.00000
    410       1.5365      2.00000
    411       1.5577      2.00000
    412       1.5736      2.00000
    413       1.5997      2.00000
    414       1.6095      2.00000
    415       1.6165      2.00000
    416       1.6245      2.00000
    417       1.6474      2.00000
    418       1.6631      2.00000
    419       1.6945      2.00000
    420       1.7043      2.00000
    421       1.7157      2.00000
    422       1.7365      2.00000
    423       1.7677      2.00000
    424       1.7831      2.00000
    425       1.8040      2.00000
    426       1.8187      2.00000
    427       1.8402      2.00000
    428       1.8768      2.00000
    429       1.9365      2.00000
    430       1.9683      2.00000
    431       1.9934      2.00000
    432       2.0474      2.00000
    433       7.2203      0.00000
    434       7.9287      0.00000
    435       7.9931      0.00000
    436       8.0653      0.00000
    437       8.0935      0.00000
    438       8.1358      0.00000
    439       8.2675      0.00000
    440       8.3306      0.00000
    441       8.3928      0.00000
    442       8.4680      0.00000
    443       8.4900      0.00000
    444       8.5185      0.00000
    445       8.5661      0.00000
    446       8.5963      0.00000
    447       8.6047      0.00000
    448       8.6251      0.00000
    449       8.6619      0.00000
    450       8.6895      0.00000
    451       8.7110      0.00000
    452       8.7357      0.00000
    453       8.7549      0.00000
    454       8.8054      0.00000
    455       8.8207      0.00000
    456       8.8491      0.00000
    457       8.8534      0.00000
    458       8.8815      0.00000
    459       8.8951      0.00000
    460       8.9430      0.00000
    461       8.9638      0.00000
    462       8.9780      0.00000
    463       8.9982      0.00000
    464       9.0142      0.00000
    465       9.0281      0.00000
    466       9.0457      0.00000
    467       9.0532      0.00000
    468       9.0903      0.00000
    469       9.1057      0.00000
    470       9.1322      0.00000
    471       9.1423      0.00000
    472       9.1591      0.00000
    473       9.1873      0.00000
    474       9.1923      0.00000
    475       9.2168      0.00000
    476       9.2235      0.00000
    477       9.2305      0.00000
    478       9.2404      0.00000
    479       9.2471      0.00000
    480       9.2673      0.00000
    481       9.2902      0.00000
    482       9.3009      0.00000
    483       9.3293      0.00000
    484       9.3439      0.00000
    485       9.3612      0.00000
    486       9.3653      0.00000
    487       9.3678      0.00000
    488       9.3939      0.00000
    489       9.4001      0.00000
    490       9.4117      0.00000
    491       9.4204      0.00000
    492       9.4330      0.00000
    493       9.4690      0.00000
    494       9.4744      0.00000
    495       9.5000      0.00000
    496       9.5213      0.00000
    497       9.5407      0.00000
    498       9.5428      0.00000
    499       9.5685      0.00000
    500       9.5747      0.00000
    501       9.5847      0.00000
    502       9.5933      0.00000
    503       9.6020      0.00000
    504       9.6143      0.00000
    505       9.6298      0.00000
    506       9.6480      0.00000
    507       9.6563      0.00000
    508       9.6705      0.00000
    509       9.6881      0.00000
    510       9.7006      0.00000
    511       9.7048      0.00000
    512       9.7154      0.00000
    513       9.7247      0.00000
    514       9.7442      0.00000
    515       9.7569      0.00000
    516       9.7825      0.00000
    517       9.8029      0.00000
    518       9.8098      0.00000
    519       9.8275      0.00000
    520       9.8487      0.00000
    521       9.8654      0.00000
    522       9.8705      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.024  -0.065  -0.043  -0.030   0.082   0.055
-15.018  18.308  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.035  10.332   0.071
 -0.043   0.055   0.020  -0.053  -8.541  -0.027   0.071  10.271
 -0.030   0.038  10.230  -0.035  -0.027 -12.144   0.047   0.036
  0.082  -0.105  -0.035  10.332   0.071   0.047 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.271   0.036  -0.096 -12.199
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.522  -0.088   0.247   0.166  -0.038   0.109   0.073
  0.522   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.044   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.166   0.155  -0.044   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16948.96363-16760.92570-15828.25807    14.42265    -6.69560   -55.04073
  Hartree  5564.66459  5659.57790  6096.33867     8.26597     4.06439   -25.58389
  E(xc)   -4054.04491 -4053.35505 -4049.02760     0.14788    -0.25351    -0.12591
  Local   -1895.46879 -2161.64126 -3461.39288   -17.78744    -5.97271    74.17645
  n-local -2183.67374 -2183.13877 -2200.04922     0.62321     0.97760    -0.67394
  augment  1164.22559  1163.32971  1164.68067    -0.42913     0.38859     0.52263
  Kinetic 15140.79922 15122.00237 15065.20743    -8.79304     6.39716     6.48863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.55819   -50.24731   -48.59752    -3.54991    -1.09408    -0.23676
  in kB     -47.48374   -49.13549   -47.52221    -3.47136    -1.06987    -0.23152
  external pressure =      -48.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.364E+01 0.100E+03   -.113E+03 0.600E+01 -.127E+03   0.177E+02 -.965E+01 0.266E+02   -.615E-04 0.713E-04 0.484E-03
   0.971E+02 0.331E+01 0.991E+02   -.117E+03 0.450E+01 -.126E+03   0.202E+02 -.781E+01 0.264E+02   0.734E-03 0.598E-03 -.680E-03
   0.106E+03 0.810E+01 0.900E+02   -.124E+03 0.207E+01 -.116E+03   0.178E+02 -.102E+02 0.256E+02   0.549E-03 -.631E-04 0.294E-03
   -.885E+02 0.440E+01 -.971E+02   0.105E+03 -.158E+02 0.123E+03   -.165E+02 0.114E+02 -.261E+02   -.120E-03 -.233E-03 -.442E-05
   -.112E+03 0.392E+01 -.106E+03   0.131E+03 -.131E+02 0.133E+03   -.190E+02 0.914E+01 -.275E+02   -.982E-04 -.280E-03 -.474E-03
   -.896E+02 -.140E+01 -.100E+03   0.107E+03 -.913E+01 0.127E+03   -.169E+02 0.105E+02 -.275E+02   0.137E-03 -.145E-03 0.617E-03
   -.502E+02 0.787E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.863E+00 0.199E+02 0.265E+02   -.652E-04 -.126E-03 0.456E-03
   -.555E+02 0.763E+02 0.100E+03   0.593E+02 -.969E+02 -.127E+03   -.387E+01 0.207E+02 0.270E+02   -.500E-03 -.370E-03 -.901E-03
   -.623E+02 0.898E+02 0.844E+02   0.626E+02 -.110E+03 -.109E+03   -.245E+00 0.202E+02 0.249E+02   -.692E-03 0.220E-03 0.318E-03
   0.401E+02 -.733E+02 -.984E+02   -.388E+02 0.929E+02 0.125E+03   -.124E+01 -.196E+02 -.265E+02   -.330E-03 -.172E-03 -.281E-03
   0.678E+02 -.877E+02 -.105E+03   -.705E+02 0.108E+03 0.132E+03   0.271E+01 -.206E+02 -.276E+02   -.148E-03 -.892E-03 -.641E-03
   0.451E+02 -.747E+02 -.101E+03   -.446E+02 0.944E+02 0.128E+03   -.487E+00 -.197E+02 -.275E+02   -.996E-04 -.107E-03 0.345E-03
   -.418E+02 -.821E+02 0.101E+03   0.586E+02 0.920E+02 -.128E+03   -.168E+02 -.987E+01 0.269E+02   -.253E-03 -.332E-03 0.436E-03
   -.356E+02 -.829E+02 0.988E+02   0.524E+02 0.920E+02 -.127E+03   -.168E+02 -.911E+01 0.278E+02   -.464E-03 -.535E-03 -.379E-03
   -.436E+02 -.925E+02 0.104E+03   0.605E+02 0.101E+03 -.131E+03   -.169E+02 -.866E+01 0.262E+02   -.558E-03 -.943E-03 -.574E-03
   0.403E+02 0.689E+02 -.105E+03   -.573E+02 -.765E+02 0.132E+03   0.170E+02 0.757E+01 -.273E+02   0.427E-04 0.117E-03 -.165E-03
   0.550E+02 0.691E+02 -.102E+03   -.731E+02 -.766E+02 0.131E+03   0.181E+02 0.755E+01 -.284E+02   0.859E-03 0.259E-02 -.234E-04
   0.413E+02 0.765E+02 -.101E+03   -.586E+02 -.852E+02 0.129E+03   0.173E+02 0.877E+01 -.279E+02   0.226E-05 0.167E-03 0.695E-03
   -.913E+02 -.502E+01 0.101E+03   0.109E+03 -.419E+01 -.128E+03   -.172E+02 0.921E+01 0.274E+02   -.274E-03 -.301E-03 0.365E-03
   -.999E+02 -.495E+00 0.984E+02   0.116E+03 -.905E+01 -.127E+03   -.164E+02 0.954E+01 0.288E+02   -.284E-03 -.314E-03 -.107E-02
   -.916E+02 -.637E+00 0.104E+03   0.108E+03 -.899E+01 -.130E+03   -.169E+02 0.962E+01 0.264E+02   -.339E-03 -.818E-04 0.474E-03
   0.856E+02 0.613E+00 -.102E+03   -.102E+03 0.994E+01 0.130E+03   0.160E+02 -.106E+02 -.274E+02   0.242E-04 0.527E-04 0.579E-03
   0.880E+02 0.942E+00 -.904E+02   -.103E+03 0.985E+01 0.118E+03   0.148E+02 -.108E+02 -.273E+02   0.596E-03 0.117E-03 -.172E-02
   0.848E+02 0.582E+01 -.101E+03   -.101E+03 0.408E+01 0.129E+03   0.163E+02 -.991E+01 -.281E+02   0.526E-03 -.231E-03 0.301E-03
   0.517E+02 -.784E+02 0.100E+03   -.518E+02 0.984E+02 -.128E+03   0.810E-01 -.200E+02 0.272E+02   0.131E-04 -.254E-03 0.805E-03
   0.584E+02 -.808E+02 0.100E+03   -.583E+02 0.100E+03 -.128E+03   -.782E-01 -.196E+02 0.283E+02   -.843E-04 -.634E-03 -.996E-03
   0.495E+02 -.789E+02 0.104E+03   -.494E+02 0.985E+02 -.131E+03   -.816E-01 -.196E+02 0.266E+02   0.153E-03 -.159E-03 0.473E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.129E+03   0.139E+01 0.194E+02 -.272E+02   -.809E-04 -.219E-03 0.778E-03
   -.481E+02 0.807E+02 -.843E+02   0.449E+02 -.100E+03 0.110E+03   0.326E+01 0.194E+02 -.256E+02   -.323E-03 -.583E-03 -.111E-02
   -.499E+02 0.763E+02 -.995E+02   0.493E+02 -.962E+02 0.128E+03   0.611E+00 0.199E+02 -.281E+02   -.327E-03 -.100E-03 0.881E-03
   0.427E+02 0.840E+02 0.101E+03   -.596E+02 -.959E+02 -.128E+03   0.169E+02 0.119E+02 0.268E+02   -.172E-03 -.156E-03 -.755E-04
   0.518E+02 0.617E+02 0.106E+03   -.672E+02 -.717E+02 -.132E+03   0.155E+02 0.997E+01 0.259E+02   0.331E-03 0.136E-03 -.963E-03
   0.461E+02 0.808E+02 0.995E+02   -.634E+02 -.910E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   -.465E-04 -.202E-04 0.625E-03
   -.447E+02 -.764E+02 -.100E+03   0.623E+02 0.857E+02 0.127E+03   -.176E+02 -.926E+01 -.269E+02   -.258E-03 -.250E-04 0.451E-03
   -.498E+02 -.778E+02 -.104E+03   0.680E+02 0.870E+02 0.129E+03   -.182E+02 -.922E+01 -.254E+02   -.664E-03 -.113E-02 -.107E-02
   -.409E+02 -.835E+02 -.977E+02   0.584E+02 0.944E+02 0.125E+03   -.175E+02 -.109E+02 -.276E+02   -.278E-03 0.261E-03 -.238E-03
   -.650E+02 -.237E+02 -.179E+01   0.907E+02 0.428E+02 0.216E+01   -.258E+02 -.191E+02 -.363E+00   0.871E-04 -.594E-04 0.623E-03
   -.742E+02 -.262E+02 -.101E+02   0.100E+03 0.454E+02 0.115E+02   -.259E+02 -.192E+02 -.147E+01   0.235E-03 -.297E-03 -.985E-03
   -.650E+02 -.251E+02 0.192E+00   0.911E+02 0.441E+02 0.224E+00   -.261E+02 -.190E+02 -.411E+00   -.145E-03 0.341E-03 0.609E-03
   0.616E+02 0.244E+02 0.276E+01   -.874E+02 -.433E+02 -.325E+01   0.259E+02 0.189E+02 0.496E+00   -.296E-03 -.270E-03 0.307E-03
   0.758E+02 0.203E+02 0.891E+00   -.995E+02 -.418E+02 -.128E+01   0.238E+02 0.214E+02 0.388E+00   -.231E-03 -.661E-03 -.807E-03
   0.643E+02 0.227E+02 0.288E+01   -.900E+02 -.418E+02 -.287E+01   0.257E+02 0.191E+02 -.145E-01   -.106E-03 -.110E-03 0.394E-03
   0.524E+02 -.411E+02 -.182E+01   -.819E+02 0.538E+02 0.198E+01   0.295E+02 -.127E+02 -.155E+00   -.142E-03 -.769E-04 0.540E-03
   0.531E+02 -.356E+02 -.627E+01   -.824E+02 0.494E+02 0.602E+01   0.293E+02 -.138E+02 0.252E+00   -.581E-04 -.274E-03 -.595E-03
   0.509E+02 -.495E+02 0.344E+01   -.803E+02 0.625E+02 -.293E+01   0.293E+02 -.130E+02 -.515E+00   -.129E-03 -.178E-03 -.909E-04
   -.521E+02 0.470E+02 0.233E+01   0.812E+02 -.598E+02 -.279E+01   -.292E+02 0.128E+02 0.456E+00   0.163E-04 0.121E-03 0.245E-03
   -.608E+02 0.165E+02 0.410E+01   0.916E+02 -.275E+02 -.447E+01   -.308E+02 0.109E+02 0.386E+00   0.974E-03 0.625E-03 -.534E-03
   -.521E+02 0.425E+02 0.269E+01   0.815E+02 -.553E+02 -.275E+01   -.294E+02 0.128E+02 0.510E-01   0.243E-05 -.567E-04 0.570E-03
   0.113E+02 0.664E+02 0.387E+01   -.754E+01 -.983E+02 -.421E+01   -.376E+01 0.319E+02 0.346E+00   0.143E-03 -.209E-03 0.450E-03
   0.837E+01 0.697E+02 0.343E+01   -.364E+01 -.101E+03 -.404E+01   -.472E+01 0.317E+02 0.606E+00   0.633E-03 -.357E-04 -.105E-02
   0.951E+01 0.709E+02 0.912E+01   -.573E+01 -.103E+03 -.953E+01   -.378E+01 0.320E+02 0.399E+00   0.327E-03 -.267E-03 0.175E-03
   -.895E+01 -.700E+02 -.818E+01   0.550E+01 0.102E+03 0.901E+01   0.345E+01 -.320E+02 -.832E+00   -.785E-04 -.381E-03 0.309E-03
   0.120E+02 -.580E+02 -.429E+01   -.191E+02 0.893E+02 0.450E+01   0.718E+01 -.313E+02 -.206E+00   -.493E-04 -.279E-03 -.772E-03
   -.109E+02 -.658E+02 -.263E+01   0.714E+01 0.976E+02 0.324E+01   0.375E+01 -.318E+02 -.604E+00   0.433E-04 -.199E-03 0.533E-03
   -.859E+02 0.132E+02 0.512E+01   0.114E+03 0.158E+01 -.612E+01   -.285E+02 -.148E+02 0.100E+01   -.976E-04 -.159E-03 0.439E-03
   -.829E+02 0.546E+01 0.204E+02   0.111E+03 0.102E+02 -.239E+02   -.279E+02 -.157E+02 0.353E+01   0.168E-03 0.140E-04 -.403E-03
   -.872E+02 0.168E+02 0.406E+01   0.116E+03 -.184E+01 -.458E+01   -.285E+02 -.150E+02 0.508E+00   -.189E-03 -.294E-03 0.887E-04
   0.858E+02 -.135E+02 -.365E+01   -.114E+03 -.123E+01 0.347E+01   0.287E+02 0.147E+02 0.190E+00   -.147E-03 -.311E-03 0.324E-03
   0.648E+02 0.103E+02 -.183E+02   -.911E+02 -.269E+02 0.203E+02   0.263E+02 0.166E+02 -.194E+01   0.735E-03 -.243E-03 -.418E-03
   0.852E+02 -.122E+02 0.293E+01   -.114E+03 -.268E+01 -.312E+01   0.285E+02 0.148E+02 0.185E+00   -.479E-05 -.163E-03 0.607E-03
   0.320E+02 -.808E+02 0.522E+01   -.590E+02 0.980E+02 -.626E+01   0.270E+02 -.172E+02 0.103E+01   -.231E-03 -.920E-04 0.519E-03
   0.320E+02 -.762E+02 0.649E+01   -.592E+02 0.933E+02 -.923E+01   0.272E+02 -.170E+02 0.275E+01   -.387E-03 -.439E-03 -.397E-03
   0.321E+02 -.868E+02 0.497E+01   -.594E+02 0.104E+03 -.556E+01   0.273E+02 -.175E+02 0.590E+00   -.392E-03 -.107E-03 0.450E-03
   -.335E+02 0.831E+02 -.222E+01   0.607E+02 -.101E+03 0.179E+01   -.272E+02 0.176E+02 0.433E+00   -.243E-03 0.747E-04 0.372E-03
   -.549E+02 0.526E+02 -.231E+01   0.829E+02 -.662E+02 0.321E+01   -.280E+02 0.136E+02 -.907E+00   -.115E-03 0.223E-03 -.791E-03
   -.320E+02 0.800E+02 0.926E+00   0.590E+02 -.972E+02 -.885E+00   -.270E+02 0.172E+02 -.434E-01   -.129E-03 -.189E-05 0.396E-03
   0.551E+02 0.674E+02 -.233E+01   -.565E+02 -.994E+02 0.227E+01   0.140E+01 0.320E+02 0.595E-01   -.135E-03 -.146E-03 0.620E-03
   0.667E+02 0.699E+02 -.985E+01   -.694E+02 -.102E+03 0.103E+02   0.273E+01 0.322E+02 -.449E+00   -.240E-04 -.841E-03 -.101E-02
   0.554E+02 0.639E+02 -.541E+01   -.568E+02 -.960E+02 0.684E+01   0.137E+01 0.321E+02 -.142E+01   0.273E-03 0.906E-04 0.547E-03
   -.518E+02 -.671E+02 0.992E+01   0.532E+02 0.990E+02 -.120E+02   -.138E+01 -.319E+02 0.212E+01   -.297E-04 0.111E-03 -.129E-04
   -.427E+02 -.668E+02 0.187E+02   0.428E+02 0.986E+02 -.226E+02   -.141E+00 -.317E+02 0.389E+01   0.763E-03 0.134E-02 -.150E-02
   -.546E+02 -.686E+02 0.887E+01   0.560E+02 0.101E+03 -.991E+01   -.143E+01 -.321E+02 0.103E+01   0.328E-05 -.412E-04 0.338E-03
   -.113E+00 0.221E+00 0.308E+02   0.296E+00 0.212E+00 -.638E+02   -.185E+00 -.434E+00 0.329E+02   -.125E-03 0.638E-04 0.483E-03
   -.822E+01 -.159E+02 0.186E+02   0.132E+02 0.270E+02 -.496E+02   -.495E+01 -.111E+02 0.309E+02   -.140E-04 0.801E-03 -.286E-02
   0.223E+01 0.335E+01 0.505E+02   -.216E+01 -.290E+01 -.832E+02   -.714E-01 -.453E+00 0.328E+02   -.149E-03 -.132E-03 0.732E-03
   -.436E+00 -.764E+00 0.286E+02   0.104E+01 0.203E+01 -.613E+02   -.604E+00 -.127E+01 0.327E+02   -.237E-03 -.337E-04 0.151E-03
   0.393E+02 0.884E+02 -.241E+01   -.514E+02 -.122E+03 -.150E+02   0.121E+02 0.336E+02 0.174E+02   0.154E-03 0.179E-02 -.905E-03
   0.281E+00 0.180E+00 0.346E+02   -.255E+00 0.173E+00 -.675E+02   -.259E-01 -.353E+00 0.329E+02   -.114E-03 -.140E-04 0.528E-03
   0.106E+03 0.456E+02 0.374E+01   -.104E+03 -.464E+02 -.366E+01   -.191E+01 0.821E+00 -.841E-01   0.865E-04 0.238E-03 0.102E-02
   0.987E+02 0.331E+02 -.180E+02   -.968E+02 -.340E+02 0.171E+02   -.192E+01 0.873E+00 0.873E+00   0.555E-03 0.427E-03 -.155E-02
   0.114E+03 0.496E+02 0.200E+02   -.112E+03 -.504E+02 -.191E+02   -.185E+01 0.796E+00 -.856E+00   0.435E-03 0.467E-03 0.102E-02
   -.107E+03 -.481E+02 -.348E+01   0.105E+03 0.488E+02 0.303E+01   0.198E+01 -.761E+00 0.449E+00   -.114E-03 -.400E-04 0.557E-03
   -.113E+03 -.704E+02 -.866E+01   0.111E+03 0.693E+02 0.870E+01   0.281E+01 0.106E+01 -.509E-01   -.142E-02 -.126E-02 -.920E-03
   -.107E+03 -.465E+02 0.168E+02   0.105E+03 0.473E+02 -.162E+02   0.200E+01 -.778E+00 -.551E+00   -.160E-03 -.202E-04 0.851E-03
   -.966E+02 0.695E+02 0.477E+01   0.962E+02 -.674E+02 -.473E+01   0.345E+00 -.209E+01 -.450E-01   -.104E-03 -.139E-03 0.788E-03
   -.921E+02 0.628E+02 -.171E+02   0.919E+02 -.610E+02 0.160E+02   0.196E+00 -.176E+01 0.113E+01   -.373E-03 -.180E-04 -.111E-02
   -.986E+02 0.795E+02 0.277E+02   0.985E+02 -.774E+02 -.269E+02   0.114E+00 -.207E+01 -.814E+00   -.589E-03 -.310E-03 0.378E-03
   0.903E+02 -.718E+02 -.710E+00   -.900E+02 0.696E+02 0.510E+00   -.272E+00 0.212E+01 0.196E+00   0.315E-03 0.924E-04 0.416E-03
   0.110E+03 -.374E+02 -.575E+01   -.108E+03 0.355E+02 0.593E+01   -.244E+01 0.183E+01 -.179E+00   0.123E-02 -.159E-04 -.933E-03
   0.953E+02 -.698E+02 0.123E+02   -.950E+02 0.677E+02 -.118E+02   -.323E+00 0.211E+01 -.513E+00   0.232E-03 0.320E-04 0.798E-03
   -.111E+02 -.118E+03 0.579E+01   0.944E+01 0.117E+03 -.568E+01   0.162E+01 0.135E+01 -.112E+00   -.307E-04 -.711E-04 0.703E-03
   -.624E+01 -.112E+03 -.161E+02   0.486E+01 0.111E+03 0.154E+02   0.135E+01 0.146E+01 0.748E+00   -.807E-04 -.162E-03 -.134E-02
   -.756E+01 -.121E+03 0.336E+02   0.591E+01 0.119E+03 -.326E+02   0.165E+01 0.122E+01 -.972E+00   0.846E-04 -.605E-03 0.724E-03
   0.141E+02 0.112E+03 -.522E+01   -.124E+02 -.111E+03 0.479E+01   -.167E+01 -.129E+01 0.427E+00   -.744E-04 -.428E-04 0.365E-03
   -.452E+02 0.109E+03 -.577E+01   0.441E+02 -.106E+03 0.570E+01   0.108E+01 -.286E+01 0.721E-01   -.120E-02 0.247E-03 -.153E-02
   0.116E+02 0.117E+03 0.120E+02   -.999E+01 -.116E+03 -.115E+02   -.162E+01 -.131E+01 -.475E+00   -.170E-03 0.419E-04 0.600E-03
   0.458E+01 0.702E+01 -.689E+02   -.435E+01 -.693E+01 0.684E+02   -.231E+00 -.916E-01 0.487E+00   0.363E-03 0.386E-03 -.371E-03
   -.123E+02 -.534E+01 -.311E+02   0.119E+02 0.515E+01 0.321E+02   0.364E+00 0.172E+00 -.943E+00   0.629E-03 0.371E-03 -.314E-03
   0.245E+01 0.249E+00 -.461E+02   -.239E+01 -.251E+00 0.465E+02   -.674E-01 -.435E-02 -.406E+00   0.174E-03 0.135E-03 0.761E-03
   0.114E+01 0.139E+02 0.367E+02   -.101E+01 -.136E+02 -.375E+02   -.125E+00 -.313E+00 0.783E+00   -.333E-03 0.283E-04 0.170E-05
   0.298E+01 -.832E+01 0.673E+02   -.330E+01 0.837E+01 -.663E+02   0.319E+00 -.512E-01 -.953E+00   -.805E-04 0.472E-03 -.452E-03
   -.119E+01 -.586E+00 0.576E+02   0.118E+01 0.588E+00 -.575E+02   0.663E-02 -.218E-02 -.130E+00   -.118E-03 0.846E-04 0.679E-03
   0.449E+01 0.291E+00 -.607E+02   -.436E+01 -.310E+00 0.605E+02   -.133E+00 0.135E-01 0.194E+00   -.973E-04 0.123E-03 0.886E-03
   0.984E+01 -.188E+02 -.639E+02   -.101E+02 0.186E+02 0.631E+02   0.260E+00 0.257E+00 0.768E+00   -.213E-03 0.233E-03 -.171E-02
   0.390E+01 -.191E+01 -.378E+02   -.384E+01 0.189E+01 0.386E+02   -.550E-01 0.109E-01 -.869E+00   0.778E-04 0.586E-04 0.583E-03
   -.510E+01 0.405E+01 0.442E+02   0.505E+01 -.401E+01 -.446E+02   0.387E-01 -.446E-01 0.454E+00   0.277E-03 0.159E-03 0.852E-03
   -.968E+01 0.236E+02 0.302E+02   0.974E+01 -.235E+02 -.312E+02   -.647E-01 -.102E+00 0.972E+00   0.977E-03 0.317E-03 -.131E-02
   -.471E+01 -.177E+01 0.706E+02   0.457E+01 0.179E+01 -.700E+02   0.132E+00 -.189E-01 -.566E+00   0.560E-04 0.237E-03 0.512E-03
   0.103E+02 0.412E+02 0.189E+01   -.114E+02 -.405E+02 -.172E+01   0.102E+01 -.728E+00 -.183E+00   -.324E-04 -.988E-04 0.380E-03
   0.110E+02 0.369E+02 0.610E+01   -.121E+02 -.363E+02 -.609E+01   0.107E+01 -.604E+00 -.257E-01   0.517E-03 0.129E-03 -.881E-03
   0.859E+01 0.452E+02 0.169E+01   -.958E+01 -.444E+02 -.125E+01   0.987E+00 -.742E+00 -.406E+00   0.234E-03 -.242E-03 0.178E-03
   -.685E+01 -.432E+02 -.348E+00   0.783E+01 0.423E+02 0.171E+00   -.979E+00 0.879E+00 0.158E+00   -.184E-03 -.350E-03 0.199E-03
   -.191E+02 -.308E+02 -.597E+01   0.209E+02 0.297E+02 0.584E+01   -.185E+01 0.108E+01 0.134E+00   0.188E-03 -.247E-03 -.599E-03
   -.987E+01 -.410E+02 0.302E+01   0.109E+02 0.402E+02 -.260E+01   -.102E+01 0.834E+00 -.405E+00   -.257E-04 -.143E-03 0.502E-03
   -.411E+02 -.130E+02 0.173E+01   0.409E+02 0.117E+02 -.159E+01   0.148E+00 0.127E+01 -.150E+00   -.117E-03 -.142E-03 0.510E-03
   -.423E+02 -.154E+02 0.222E+01   0.421E+02 0.141E+02 -.268E+01   0.203E+00 0.129E+01 0.449E+00   -.243E-03 -.482E-03 -.784E-03
   -.442E+02 -.134E+02 0.465E+00   0.439E+02 0.123E+02 0.198E+00   0.265E+00 0.106E+01 -.632E+00   -.364E-03 0.562E-04 0.631E-03
   0.404E+02 0.139E+02 0.690E+00   -.401E+02 -.127E+02 -.659E+00   -.272E+00 -.127E+01 -.494E-01   -.309E-03 -.217E-03 0.294E-03
   0.477E+02 -.156E+01 -.160E+01   -.477E+02 0.369E+01 0.169E+01   -.246E-01 -.216E+01 -.868E-01   -.207E-03 -.558E-03 -.742E-03
   0.411E+02 0.126E+02 0.256E+01   -.409E+02 -.113E+02 -.222E+01   -.205E+00 -.136E+01 -.323E+00   -.115E-03 -.125E-03 0.310E-03
   0.314E+02 -.282E+02 0.677E-01   -.303E+02 0.287E+02 0.999E-01   -.112E+01 -.530E+00 -.188E+00   -.211E-03 -.177E-03 0.388E-03
   0.322E+02 -.279E+02 -.719E+01   -.314E+02 0.282E+02 0.685E+01   -.728E+00 -.273E+00 0.328E+00   -.382E-03 -.764E-03 -.698E-03
   0.310E+02 -.354E+02 0.396E+01   -.299E+02 0.358E+02 -.330E+01   -.109E+01 -.453E+00 -.627E+00   -.139E-03 -.172E-03 -.153E-03
   -.301E+02 0.280E+02 0.109E+01   0.289E+02 -.286E+02 -.125E+01   0.128E+01 0.566E+00 0.131E+00   0.520E-05 -.267E-04 -.145E-03
   -.179E+02 0.105E+02 0.893E+01   0.176E+02 -.111E+02 -.712E+01   0.305E+00 0.644E+00 -.183E+01   0.738E-03 0.117E-02 -.917E-03
   -.320E+02 0.287E+02 0.294E+01   0.308E+02 -.291E+02 -.250E+01   0.123E+01 0.438E+00 -.434E+00   0.223E-04 -.492E-04 0.453E-03
   0.117E+01 0.212E+01 -.743E+02   -.131E+01 -.239E+01 0.821E+02   0.147E+00 0.273E+00 -.784E+01   -.314E-04 0.109E-04 0.569E-05
   -.956E+00 -.696E+01 -.764E+02   0.162E+01 0.917E+01 0.843E+02   -.670E+00 -.223E+01 -.778E+01   0.182E-04 0.180E-03 0.357E-03
   -.108E-01 0.503E+00 -.751E+02   0.798E-02 -.578E+00 0.830E+02   0.674E-03 0.709E-01 -.786E+01   -.154E-04 0.251E-05 0.867E-04
   0.357E+00 0.875E+00 -.752E+02   -.406E+00 -.971E+00 0.831E+02   0.468E-01 0.932E-01 -.786E+01   -.167E-04 0.230E-04 0.960E-04
   -.847E+01 -.165E+02 0.346E+02   0.103E+02 0.212E+02 -.381E+02   -.174E+01 -.465E+01 0.364E+01   0.103E-03 0.406E-03 -.381E-03
   0.344E+00 0.135E+01 -.733E+02   -.372E+00 -.151E+01 0.811E+02   0.277E-01 0.153E+00 -.783E+01   -.207E-04 -.525E-05 0.111E-03
   0.835E+01 0.180E+02 -.722E+02   -.949E+01 -.206E+02 0.798E+02   0.119E+01 0.262E+01 -.743E+01   -.843E-04 -.121E-04 -.340E-03
 -----------------------------------------------------------------------------------------------
   -.441E+01 -.140E+02 -.135E+03   0.206E-12 -.366E-12 0.540E-12   0.442E+01 0.140E+02 0.135E+03   -.234E-02 -.522E-02 -.396E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84223      0.70486      0.43041        -0.000309     -0.005189      0.007524
      2.72215      0.62657      7.38914         0.016340      0.002472     -0.001338
      2.84540      0.68277     14.24987        -0.009762     -0.004695     -0.009397
      1.89875      7.53651      6.37894         0.005220     -0.011883      0.012528
      2.07485      7.56807     13.26444         0.014089      0.000562     -0.004180
      1.89957      7.55603     20.20890         0.004874     -0.006800      0.003153
      7.56962      2.12615      0.44474         0.000406      0.001608      0.007109
      7.67626      2.09078      7.40320        -0.009478      0.001444     -0.003126
      7.48573      2.13064     14.27883         0.005252      0.003696      0.000372
     -2.67925      6.12715      6.35944        -0.009023      0.007153      0.017271
     -2.87518      6.22248     13.23174        -0.012835      0.001910     -0.003085
     -2.71980      6.14241     20.19470        -0.002159      0.001298      0.000373
      3.95076      5.46019      0.42082        -0.006189     -0.006922      0.005341
      3.94011      5.36786      7.32432        -0.011120     -0.004908      0.008659
      3.92546      5.35001     14.20307        -0.005206     -0.010410     -0.018394
      0.83645      2.93288      6.42075        -0.010848     -0.001913      0.007235
      0.78115      2.77717     13.36137         0.007358      0.054560      0.032597
      0.83737      2.89977     20.22799        -0.005300      0.003923      0.003968
      1.92901      7.61565      3.88382        -0.006491     -0.007178      0.003178
      1.94834      7.55291     10.77691         0.004316     -0.006135     -0.010131
      1.92145      7.58885     17.70734        -0.001687     -0.007964     -0.007829
      2.93111      0.73611      2.93251        -0.003905     -0.003525      0.007810
      3.01504      0.72296      9.87922        -0.003443     -0.009854     -0.003110
      2.90463      0.68437     16.75180         0.014622     -0.015828     -0.025519
     -2.71361      6.15825      3.85929        -0.001674     -0.003876      0.007775
     -2.74460      6.17088     10.74640        -0.005777      0.006813     -0.014122
     -2.73661      6.15042     17.69196         0.002849      0.008621     -0.013760
      7.46528      2.16710      2.94374        -0.001963     -0.006703      0.009508
      7.34871      2.18580      9.87860         0.009633     -0.014008      0.000157
      7.45548      2.15755     16.77757        -0.001142      0.012237     -0.019715
      0.83031      2.73753      3.92131        -0.002182     -0.000293      0.001065
      0.75579      2.43651     10.91760         0.006224     -0.001346      0.020460
      0.81852      2.80434     17.72995        -0.009285     -0.007971     -0.009101
      3.96735      5.43629      2.92259         0.002361      0.006021      0.007461
      3.96705      5.40749      9.83564        -0.000848     -0.015006      0.001498
      3.95079      5.46018     16.71408        -0.017028      0.005693     -0.036015
     -0.83347      4.03938      1.69894         0.003043      0.003226      0.003125
     -0.83383      4.02309      8.69559         0.015600      0.000754     -0.000530
     -0.86499      4.02626     15.51328         0.021363      0.023369      0.005339
      5.63502      4.26426      5.10077         0.009734      0.006778      0.000802
      5.66629      4.20082     11.99907         0.017336     -0.001226     -0.005354
      5.62092      4.25575     18.93921         0.015247      0.015252     -0.004070
      1.71967      5.54055      1.68206        -0.006541     -0.001073      0.000222
      1.71938      5.55835      8.59830        -0.018030     -0.004120      0.000768
      1.70715      5.50761     15.47915        -0.033470      0.006240     -0.006405
      3.06642      2.74603      5.14857        -0.019296      0.006645     -0.002012
      3.03130      2.63967     12.07607         0.010646      0.003936      0.005906
      3.06792      2.75192     18.95150        -0.023125      0.004095      0.000937
     -0.84934      7.00934      1.65781        -0.000691     -0.013051     -0.000335
     -0.82017      7.00046      8.56752         0.003633     -0.020835     -0.004662
     -0.86203      6.97036     15.46112         0.003028     -0.038190     -0.009695
      5.67105      1.30456      5.17286         0.000716     -0.029525     -0.000085
      5.66416      1.24587     12.06772         0.002591     -0.024045     -0.001302
      5.64473      1.28471     18.97005         0.003285     -0.026956      0.003318
      5.03905      1.04772      1.61994        -0.006138     -0.007398     -0.000081
      5.00281      1.06252      8.42251         0.003217     -0.010288      0.009240
      5.02849      1.01160     15.45233        -0.012318     -0.016005     -0.008955
     -0.24445      7.27197      5.11917        -0.012322     -0.013533      0.003050
     -0.13432      7.17978     12.12061        -0.002558     -0.012753      0.006266
     -0.24373      7.24563     18.93856        -0.008606     -0.011399      0.003600
      6.15953      3.85023      1.62864         0.003906     -0.003748      0.002308
      6.16357      3.84226      8.46216         0.009568     -0.006524      0.010263
      6.12814      3.85577     15.48257         0.004300     -0.001539      0.000844
     -1.35433      4.42882      5.09211         0.001665     -0.000537      0.005638
     -1.37422      4.54535     12.07566         0.000147      0.007265     -0.003990
     -1.37011      4.44274     18.93491         0.004892     -0.000956     -0.001400
      3.16329      3.41901      1.66719        -0.002505      0.001744      0.004781
      3.09116      3.38960      8.63108        -0.003993     -0.010180     -0.006094
      3.14759      3.38358     15.53522        -0.001317      0.001655      0.008365
      1.62070      4.86469      5.04681        -0.005182      0.008981     -0.004403
      1.54415      4.68850     11.90276         0.015280      0.031819     -0.027727
      1.62939      4.87648     18.90575        -0.003601      0.004382     -0.006688
      0.01210      0.01244      1.90552        -0.001765     -0.001600     -0.010053
      4.72563      8.19274      8.80243         0.026033      0.054165     -0.122324
      4.76849      8.27681     15.74344         0.001189      0.001087      0.009644
      0.00487     -0.00929      5.37635        -0.003881     -0.002772      0.017019
      9.62090      0.18121     12.04861         0.005574      0.015440     -0.057135
      0.00554      0.01041     19.16754        -0.000721     -0.000923     -0.013279
      1.20414      2.08266      1.67399         0.000351     -0.002847     -0.002318
      1.12979      2.00391      8.54583         0.006667      0.009039     -0.008509
      1.20417      2.05000     15.57836         0.004510     -0.001450      0.004641
      3.57590      6.20151      5.09082         0.000165     -0.006004     -0.003971
      3.52124      6.03826     12.02267         0.013328      0.007548     -0.011483
      3.58574      6.20618     18.95202         0.002778     -0.004705     -0.001831
      7.17063      0.01353      1.66090        -0.002051     -0.001079     -0.001319
      7.11606      0.00281      8.51568         0.007183     -0.006490     -0.001423
      7.16832      0.00239     15.53353         0.000582      0.001961      0.004399
      2.38791      0.00982      5.09158        -0.001982     -0.000656     -0.002447
      2.64878     -0.01781     12.03767         0.001376     -0.000659     -0.001738
      2.40034      0.00256     18.96430        -0.000435      0.001625      0.002022
     -3.57292      6.21180      1.65015        -0.003023     -0.003204     -0.001234
     -3.55136      6.18460      8.48424        -0.024963     -0.004758      0.002491
      5.96060      6.21486     15.50905        -0.004195     -0.003467      0.003300
     -1.19224      2.06254      5.10920        -0.005271     -0.001749     -0.003693
      7.97346      2.29326     12.06519        -0.016732     -0.000182      0.000324
     -1.19258      2.08233     18.97623        -0.004486     -0.002725      0.002939
      0.02836      5.49199      6.82524        -0.003666     -0.005044     -0.003404
      0.02993      5.43539     13.82124         0.007016     -0.019834     -0.003554
      0.01866      5.51136     20.69242        -0.000239     -0.005837      0.001166
      4.73802      2.84782      6.79113         0.002459     -0.010627     -0.003180
      4.73260      2.77019     13.80302        -0.000378      0.001219      0.004316
      4.77110      2.78488     20.66892        -0.002013      0.000646     -0.001313
      4.79972      2.74862      3.38501        -0.001303     -0.005501     -0.000305
      4.75614      2.70798     10.25081        -0.001044     -0.003877     -0.001260
      4.79282      2.73429     17.26420         0.000690     -0.010141      0.005028
     -0.00769      5.56174      3.36552        -0.004239     -0.001253     -0.003750
     -0.00852      5.59213     10.26703        -0.002256      0.000095     -0.004598
     -0.01216      5.52947     17.23518        -0.001186      0.002023      0.005372
      3.68581      0.26710      1.65968         0.001816      0.013439     -0.015766
      3.67409      0.25090      8.55109        -0.003317      0.025062     -0.009767
      3.67639      0.22921     15.48735        -0.005631      0.050396      0.033034
      1.11393      8.04151      5.13474        -0.001485      0.034428     -0.018304
      1.19953      7.99544     12.06034         0.001524      0.032573      0.007726
      1.10949      8.02539     18.96126        -0.002700      0.036567      0.006720
      7.51122      3.06763      1.67957        -0.016169     -0.002125     -0.014912
      7.50615      3.05976      8.59713        -0.024723     -0.012932     -0.014040
      7.47375      3.06654     15.52511        -0.040553     -0.042383      0.031937
     -2.69902      5.22214      5.09759        -0.026757     -0.019992     -0.018384
     -2.76149      5.27731     12.01242        -0.010781     -0.032982      0.004005
     -2.72147      5.22674     18.94401        -0.030859     -0.029422      0.011975
      3.16479      4.98171      1.67477         0.001905     -0.010172     -0.019639
      3.14333      4.95139      8.59235         0.019894     -0.015437     -0.016730
      3.15046      4.94506     15.49536         0.053640     -0.007958      0.035354
      1.61880      3.30455      5.12894         0.025589     -0.018938     -0.023340
      1.56363      3.13757     12.07386         0.010291      0.000469     -0.009786
      1.62369      3.31562     18.95888         0.035159     -0.012577      0.008969
     -4.78959      8.22820      6.35436        -0.001963      0.002730     -0.020782
      0.15804      0.47340     12.98085        -0.006215     -0.008634      0.082053
      0.00536      0.00116     20.14627        -0.002222     -0.004269      0.013638
      0.00629      0.00041      2.88355        -0.001959     -0.002104      0.010445
      0.36464      0.99175     11.48042         0.038779      0.100088      0.050200
      4.76506      8.25811     16.72358        -0.000673     -0.002930     -0.019346
      4.57948      7.87095      9.70985         0.047941      0.101776      0.138997
 -----------------------------------------------------------------------------------
    total drift:                                0.008735     -0.006576     -0.011046


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.68297452 eV

  energy  without entropy=     -941.68297452  energy(sigma->0) =     -941.68297452
 
 d Force =-0.2872322E-01[-0.439E-01,-0.136E-01]  d Energy =-0.3154698E-01 0.282E-02
 d Force = 0.3084018E+01[ 0.333E+01, 0.283E+01]  d Ewald  = 0.3066570E+01 0.174E-01


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.55819     -3.54991     -0.23676
     -3.54991    -50.24731     -1.09408
     -0.23676     -1.09408    -48.59752
  FORCES: max atom, RMS     0.178820    0.031849
  FORCE total and by dimension    0.367306    0.138997
  Stress total and by dimension   85.276719   50.247312
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.651E-02   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.8092
 eigenvalue spectrum of G is  6.8938  6.8938  0.6080  0.8412


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61470.21 KBytes
  max/ min on nodes  :       5765.04       4785.63

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   16.53: real time   16.61


----------------------------------------- Iteration   83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8196297E-01  (-0.5588830E+01)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8878289 magnetization 

 Broyden mixing:
  rms(total) = 0.15976E+00    rms(broyden)= 0.15874E+00
  rms(prec ) = 0.16294E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17326.62051821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05864011
  PAW double counting   =    101786.62201439  -101782.86728405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.48638103
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.60101070 eV

  energy without entropy =     -941.60101070  energy(sigma->0) =     -941.60101070


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1274878E+00  (-0.1417561E+00)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8871121 magnetization 

 Broyden mixing:
  rms(total) = 0.77580E-01    rms(broyden)= 0.77404E-01
  rms(prec ) = 0.80536E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9792
  0.9792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17325.94173134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01331148
  PAW double counting   =    101838.55823543  -101834.86823770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8039.18259444
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72849849 eV

  energy without entropy =     -941.72849849  energy(sigma->0) =     -941.72849849


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  5130
 total energy-change (2. order) : 0.7754287E-02  (-0.3885296E-02)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8819882 magnetization 

 Broyden mixing:
  rms(total) = 0.48303E-01    rms(broyden)= 0.48281E-01
  rms(prec ) = 0.50242E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6858
  1.0304  2.3412

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17326.70031193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06116043
  PAW double counting   =    101829.81320954  -101826.13586386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.45145647
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72074420 eV

  energy without entropy =     -941.72074420  energy(sigma->0) =     -941.72074420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4333
 total energy-change (2. order) : 0.5822260E-03  (-0.2644375E-02)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8753059 magnetization 

 Broyden mixing:
  rms(total) = 0.14819E-01    rms(broyden)= 0.14803E-01
  rms(prec ) = 0.15702E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3976
  2.3137  0.9396  0.9396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.49352089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10707515
  PAW double counting   =    101812.52816541  -101808.83342268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72097706
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72016198 eV

  energy without entropy =     -941.72016198  energy(sigma->0) =     -941.72016198


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6543
 total energy-change (2. order) : 0.7557381E-03  (-0.1671356E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8743185 magnetization 

 Broyden mixing:
  rms(total) = 0.67605E-02    rms(broyden)= 0.67588E-02
  rms(prec ) = 0.71137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4243
  2.3960  1.1915  1.1915  0.9183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.29588108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09300099
  PAW double counting   =    101812.16653259  -101808.45663528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.91894154
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71940624 eV

  energy without entropy =     -941.71940624  energy(sigma->0) =     -941.71940624


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.18: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  6698
 total energy-change (2. order) :-0.1723319E-04  (-0.1088012E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8748704 magnetization 

 Broyden mixing:
  rms(total) = 0.29982E-02    rms(broyden)= 0.29934E-02
  rms(prec ) = 0.31839E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4400
  2.5126  1.0461  1.0461  1.2976  1.2976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.20688079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08581298
  PAW double counting   =    101810.67409975  -101806.93570860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.02926489
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71942347 eV

  energy without entropy =     -941.71942347  energy(sigma->0) =     -941.71942347


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.18: real time    1.18
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.59: real time    1.59

 eigenvalue-minimisations  :  6684
 total energy-change (2. order) :-0.1126181E-04  (-0.3626164E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8740586 magnetization 

 Broyden mixing:
  rms(total) = 0.21825E-02    rms(broyden)= 0.21816E-02
  rms(prec ) = 0.23162E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4389
  2.6252  2.0020  1.0278  1.0278  0.9753  0.9753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.29312097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09129608
  PAW double counting   =    101811.08218452  -101807.33511403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95719843
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71943474 eV

  energy without entropy =     -941.71943474  energy(sigma->0) =     -941.71943474


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.18: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.60: real time    1.61

 eigenvalue-minimisations  :  6679
 total energy-change (2. order) : 0.6433693E-06  (-0.1051217E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8739959 magnetization 

 Broyden mixing:
  rms(total) = 0.43771E-03    rms(broyden)= 0.43706E-03
  rms(prec ) = 0.46899E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3968
  2.6163  2.0700  1.0319  1.0319  1.0503  1.0503  0.9267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.28604896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09027742
  PAW double counting   =    101811.14654235  -101807.38491253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97781046
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71943409 eV

  energy without entropy =     -941.71943409  energy(sigma->0) =     -941.71943409


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  5564
 total energy-change (2. order) :-0.3497029E-05  (-0.4044407E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8740432 magnetization 

 Broyden mixing:
  rms(total) = 0.26894E-03    rms(broyden)= 0.26836E-03
  rms(prec ) = 0.29018E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4738
  2.7649  2.3924  1.7412  0.9662  0.9662  1.0372  1.0372  0.8855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.28504849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09002866
  PAW double counting   =    101811.12507029  -101807.36068493
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.98132120
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71943759 eV

  energy without entropy =     -941.71943759  energy(sigma->0) =     -941.71943759


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   83(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3858
 total energy-change (2. order) :-0.6779301E-06  (-0.6095782E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8740432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.37588239
  -Hartree energ DENC   =    -17327.29443533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09041244
  PAW double counting   =    101811.21228822  -101807.44418340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97603827
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71943827 eV

  energy without entropy =     -941.71943827  energy(sigma->0) =     -941.71943827


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2399       2 -71.5306       3 -71.5908       4 -71.3416       5 -71.8499
       6 -71.2588       7 -71.2292       8 -71.4973       9 -71.6629      10 -71.3335
      11 -71.7775      12 -71.2544      13 -71.2359      14 -71.5219      15 -71.6314
      16 -71.3374      17 -71.8339      18 -71.2678      19 -71.2865      20 -71.8340
      21 -71.3426      22 -71.2100      23 -71.5922      24 -71.4684      25 -71.3139
      26 -71.7985      27 -71.3298      28 -71.2090      29 -71.6581      30 -71.4984
      31 -71.2876      32 -72.2376      33 -71.3622      34 -71.2069      35 -71.6040
      36 -71.4706      37 -71.4476      38 -71.7945      39 -71.7750      40 -71.5542
      41 -72.1049      42 -71.5365      43 -71.4419      44 -71.7466      45 -71.7915
      46 -71.5632      47 -72.0673      48 -71.5449      49 -71.4570      50 -71.7820
      51 -71.7482      52 -71.5289      53 -72.1509      54 -71.5365      55 -71.4325
      56 -71.7553      57 -71.7305      58 -71.5085      59 -72.1876      60 -71.5062
      61 -71.4231      62 -71.7521      63 -71.7445      64 -71.5156      65 -72.1241
      66 -71.5036      67 -71.4278      68 -71.7378      69 -71.7543      70 -71.5263
      71 -72.1692      72 -71.5141      73 -70.9032      74 -71.2788      75 -71.1940
      76 -70.9915      77 -73.9227      78 -70.9757      79 -44.3029      80 -44.7565
      81 -44.5306      82 -44.4146      83 -45.3019      84 -44.4122      85 -44.3064
      86 -44.5840      87 -44.5982      88 -44.4046      89 -44.9877      90 -44.3710
      91 -44.3056      92 -44.6095      93 -44.6224      94 -44.3973      95 -45.1280
      96 -44.3722      97 -44.8490      98 -45.0621      99 -44.6444     100 -44.6809
     101 -45.0459     102 -44.5761     103 -44.6660     104 -45.1221     105 -44.7853
     106 -44.5641     107 -44.9856     108 -44.7373     109 -86.2681     110 -86.5945
     111 -86.5694     112 -86.3532     113 -86.9292     114 -86.3461     115 -86.2636
     116 -86.6071     117 -86.5956     118 -86.3616     119 -86.8776     120 -86.3427
     121 -86.2634     122 -86.5891     123 -86.5939     124 -86.3643     125 -87.0117
     126 -86.3559     127 -35.7168     128 -37.7983     129 -35.6853     130 -35.6306
     131 -36.5984     132 -35.8729     133 -36.0513
 
 
 
 E-fermi :   2.3196     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4170      2.00000
      2     -36.2755      2.00000
      3     -36.2302      2.00000
      4     -36.1836      2.00000
      5     -36.1626      2.00000
      6     -36.1307      2.00000
      7     -36.1115      2.00000
      8     -35.9561      2.00000
      9     -35.9002      2.00000
     10     -35.8735      2.00000
     11     -35.8552      2.00000
     12     -35.8096      2.00000
     13     -35.7748      2.00000
     14     -35.7565      2.00000
     15     -35.7458      2.00000
     16     -35.7375      2.00000
     17     -35.7245      2.00000
     18     -35.7130      2.00000
     19     -35.6946      2.00000
     20     -35.6839      2.00000
     21     -35.6640      2.00000
     22     -35.5391      2.00000
     23     -35.5353      2.00000
     24     -35.5280      2.00000
     25     -35.5206      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4320      2.00000
     29     -35.4298      2.00000
     30     -35.4269      2.00000
     31     -18.8323      2.00000
     32     -18.6508      2.00000
     33     -18.5940      2.00000
     34     -18.4433      2.00000
     35     -18.3559      2.00000
     36     -18.3157      2.00000
     37     -18.3104      2.00000
     38     -18.2818      2.00000
     39     -18.2394      2.00000
     40     -18.2247      2.00000
     41     -18.0944      2.00000
     42     -18.0789      2.00000
     43     -18.0440      2.00000
     44     -18.0360      2.00000
     45     -18.0205      2.00000
     46     -18.0143      2.00000
     47     -17.9661      2.00000
     48     -17.8862      2.00000
     49     -17.8827      2.00000
     50     -17.7014      2.00000
     51     -17.6151      2.00000
     52     -17.5718      2.00000
     53     -17.5333      2.00000
     54     -17.5025      2.00000
     55     -17.4524      2.00000
     56     -17.4433      2.00000
     57     -17.4124      2.00000
     58     -17.3698      2.00000
     59     -17.3576      2.00000
     60     -17.3519      2.00000
     61     -17.3111      2.00000
     62     -17.2922      2.00000
     63     -17.2812      2.00000
     64     -17.2683      2.00000
     65     -17.2347      2.00000
     66     -17.2050      2.00000
     67     -17.1966      2.00000
     68     -17.1836      2.00000
     69     -17.1800      2.00000
     70     -17.1750      2.00000
     71     -17.1586      2.00000
     72     -17.1366      2.00000
     73     -17.1088      2.00000
     74     -17.0949      2.00000
     75     -17.0751      2.00000
     76     -17.0598      2.00000
     77     -17.0552      2.00000
     78     -17.0494      2.00000
     79     -17.0487      2.00000
     80     -17.0380      2.00000
     81     -17.0097      2.00000
     82     -17.0024      2.00000
     83     -16.9955      2.00000
     84     -16.9912      2.00000
     85     -16.9748      2.00000
     86     -16.9669      2.00000
     87     -16.9539      2.00000
     88     -16.9487      2.00000
     89     -16.9435      2.00000
     90     -16.9358      2.00000
     91     -16.9065      2.00000
     92     -16.9008      2.00000
     93     -16.8911      2.00000
     94     -16.8859      2.00000
     95     -16.8813      2.00000
     96     -16.8776      2.00000
     97     -16.8653      2.00000
     98     -16.8473      2.00000
     99     -16.8335      2.00000
    100     -16.8278      2.00000
    101     -16.8218      2.00000
    102     -16.8201      2.00000
    103     -16.8172      2.00000
    104     -16.7888      2.00000
    105     -16.7753      2.00000
    106     -16.7692      2.00000
    107     -16.7639      2.00000
    108     -16.7588      2.00000
    109     -16.7558      2.00000
    110     -16.7312      2.00000
    111     -16.7240      2.00000
    112     -16.7074      2.00000
    113     -16.6934      2.00000
    114     -16.6894      2.00000
    115     -16.6873      2.00000
    116     -16.6786      2.00000
    117     -16.6718      2.00000
    118     -16.6666      2.00000
    119     -16.6630      2.00000
    120     -16.6548      2.00000
    121     -16.6382      2.00000
    122     -16.6313      2.00000
    123     -16.6012      2.00000
    124     -16.5962      2.00000
    125     -16.5728      2.00000
    126     -16.5648      2.00000
    127     -16.5564      2.00000
    128     -16.5538      2.00000
    129     -16.5489      2.00000
    130     -16.5396      2.00000
    131     -16.5379      2.00000
    132     -16.4631      2.00000
    133     -16.4584      2.00000
    134     -16.4427      2.00000
    135     -16.4298      2.00000
    136     -16.4257      2.00000
    137     -16.3976      2.00000
    138     -16.3445      2.00000
    139     -16.3399      2.00000
    140     -15.8539      2.00000
    141     -15.7457      2.00000
    142     -15.7404      2.00000
    143     -15.7081      2.00000
    144     -15.5913      2.00000
    145     -15.5488      2.00000
    146     -15.5292      2.00000
    147     -15.4758      2.00000
    148     -15.4251      2.00000
    149     -15.4071      2.00000
    150     -15.3847      2.00000
    151     -15.3773      2.00000
    152     -15.3672      2.00000
    153     -15.3585      2.00000
    154     -15.3537      2.00000
    155     -15.3056      2.00000
    156     -15.2746      2.00000
    157     -15.2671      2.00000
    158     -15.2275      2.00000
    159     -15.2197      2.00000
    160     -15.2064      2.00000
    161     -15.2021      2.00000
    162     -15.1915      2.00000
    163     -15.1790      2.00000
    164     -15.1784      2.00000
    165     -15.1610      2.00000
    166     -15.1531      2.00000
    167     -15.1464      2.00000
    168     -15.1332      2.00000
    169     -15.1255      2.00000
    170     -15.0928      2.00000
    171     -15.0840      2.00000
    172     -15.0691      2.00000
    173     -15.0601      2.00000
    174     -15.0552      2.00000
    175     -15.0229      2.00000
    176     -14.9774      2.00000
    177     -14.9749      2.00000
    178     -14.9676      2.00000
    179     -14.9571      2.00000
    180     -14.9516      2.00000
    181     -14.9455      2.00000
    182     -14.9350      2.00000
    183     -14.9296      2.00000
    184     -14.9283      2.00000
    185     -14.8920      2.00000
    186     -14.8540      2.00000
    187     -14.8510      2.00000
    188     -14.8379      2.00000
    189     -14.8347      2.00000
    190     -14.8277      2.00000
    191     -14.7991      2.00000
    192     -14.7595      2.00000
    193     -14.7548      2.00000
    194     -14.7433      2.00000
    195     -14.7371      2.00000
    196     -14.5651      2.00000
    197     -14.5404      2.00000
    198     -14.4509      2.00000
    199      -6.4862      2.00000
    200      -5.5339      2.00000
    201      -5.2841      2.00000
    202      -5.2267      2.00000
    203      -5.1552      2.00000
    204      -5.1211      2.00000
    205      -4.9762      2.00000
    206      -4.9496      2.00000
    207      -4.9399      2.00000
    208      -4.9240      2.00000
    209      -4.9095      2.00000
    210      -4.8151      2.00000
    211      -4.7360      2.00000
    212      -4.7293      2.00000
    213      -4.6813      2.00000
    214      -4.6714      2.00000
    215      -4.6431      2.00000
    216      -4.5882      2.00000
    217      -4.5865      2.00000
    218      -3.6141      2.00000
    219      -3.3817      2.00000
    220      -3.3279      2.00000
    221      -3.2311      2.00000
    222      -3.1868      2.00000
    223      -3.0928      2.00000
    224      -3.0795      2.00000
    225      -3.0691      2.00000
    226      -3.0431      2.00000
    227      -3.0214      2.00000
    228      -3.0193      2.00000
    229      -2.9801      2.00000
    230      -2.9305      2.00000
    231      -2.9160      2.00000
    232      -2.8918      2.00000
    233      -2.8818      2.00000
    234      -2.8448      2.00000
    235      -2.8362      2.00000
    236      -2.8302      2.00000
    237      -2.8206      2.00000
    238      -2.8146      2.00000
    239      -2.7874      2.00000
    240      -2.7765      2.00000
    241      -2.7568      2.00000
    242      -2.7448      2.00000
    243      -2.7282      2.00000
    244      -2.7119      2.00000
    245      -2.6627      2.00000
    246      -2.6606      2.00000
    247      -2.6395      2.00000
    248      -2.6343      2.00000
    249      -2.6220      2.00000
    250      -2.6132      2.00000
    251      -2.6010      2.00000
    252      -2.5583      2.00000
    253      -2.5485      2.00000
    254      -2.5299      2.00000
    255      -2.5241      2.00000
    256      -2.5219      2.00000
    257      -2.4724      2.00000
    258      -2.4603      2.00000
    259      -2.4429      2.00000
    260      -2.4374      2.00000
    261      -2.3632      2.00000
    262      -2.3542      2.00000
    263      -2.3504      2.00000
    264      -2.3439      2.00000
    265      -2.3325      2.00000
    266      -2.3196      2.00000
    267      -2.2950      2.00000
    268      -2.2937      2.00000
    269      -2.2903      2.00000
    270      -2.2119      2.00000
    271      -2.1954      2.00000
    272      -2.1900      2.00000
    273      -2.1668      2.00000
    274      -2.1647      2.00000
    275      -2.0875      2.00000
    276      -1.9330      2.00000
    277      -1.6308      2.00000
    278      -1.4800      2.00000
    279      -1.3539      2.00000
    280      -1.2815      2.00000
    281      -1.1331      2.00000
    282      -1.0737      2.00000
    283      -1.0411      2.00000
    284      -0.9998      2.00000
    285      -0.9436      2.00000
    286      -0.8968      2.00000
    287      -0.8921      2.00000
    288      -0.8635      2.00000
    289      -0.8403      2.00000
    290      -0.8248      2.00000
    291      -0.7907      2.00000
    292      -0.7497      2.00000
    293      -0.7261      2.00000
    294      -0.7120      2.00000
    295      -0.6989      2.00000
    296      -0.6754      2.00000
    297      -0.6333      2.00000
    298      -0.6214      2.00000
    299      -0.6071      2.00000
    300      -0.5987      2.00000
    301      -0.5816      2.00000
    302      -0.5741      2.00000
    303      -0.5391      2.00000
    304      -0.5226      2.00000
    305      -0.5181      2.00000
    306      -0.5142      2.00000
    307      -0.4554      2.00000
    308      -0.4394      2.00000
    309      -0.4276      2.00000
    310      -0.4174      2.00000
    311      -0.4095      2.00000
    312      -0.4020      2.00000
    313      -0.3956      2.00000
    314      -0.3850      2.00000
    315      -0.3769      2.00000
    316      -0.3559      2.00000
    317      -0.3077      2.00000
    318      -0.2918      2.00000
    319      -0.2800      2.00000
    320      -0.2766      2.00000
    321      -0.2506      2.00000
    322      -0.2462      2.00000
    323      -0.2382      2.00000
    324      -0.2347      2.00000
    325      -0.1812      2.00000
    326      -0.1788      2.00000
    327      -0.1663      2.00000
    328      -0.1293      2.00000
    329      -0.1152      2.00000
    330      -0.1101      2.00000
    331      -0.1018      2.00000
    332      -0.0983      2.00000
    333      -0.0878      2.00000
    334      -0.0820      2.00000
    335      -0.0340      2.00000
    336      -0.0120      2.00000
    337      -0.0003      2.00000
    338       0.0093      2.00000
    339       0.0916      2.00000
    340       0.1062      2.00000
    341       0.1103      2.00000
    342       0.1231      2.00000
    343       0.1413      2.00000
    344       0.1564      2.00000
    345       0.1962      2.00000
    346       0.2029      2.00000
    347       0.2177      2.00000
    348       0.2252      2.00000
    349       0.2514      2.00000
    350       0.2585      2.00000
    351       0.2667      2.00000
    352       0.2893      2.00000
    353       0.3032      2.00000
    354       0.3169      2.00000
    355       0.3685      2.00000
    356       0.3750      2.00000
    357       0.3989      2.00000
    358       0.4025      2.00000
    359       0.4150      2.00000
    360       0.4301      2.00000
    361       0.4430      2.00000
    362       0.4469      2.00000
    363       0.5164      2.00000
    364       0.5175      2.00000
    365       0.5702      2.00000
    366       0.6486      2.00000
    367       0.6494      2.00000
    368       0.7278      2.00000
    369       0.7767      2.00000
    370       0.8232      2.00000
    371       0.8555      2.00000
    372       0.8802      2.00000
    373       0.8949      2.00000
    374       0.9213      2.00000
    375       0.9534      2.00000
    376       0.9747      2.00000
    377       0.9916      2.00000
    378       1.0142      2.00000
    379       1.0351      2.00000
    380       1.0717      2.00000
    381       1.1008      2.00000
    382       1.1180      2.00000
    383       1.1346      2.00000
    384       1.1460      2.00000
    385       1.1594      2.00000
    386       1.1628      2.00000
    387       1.2142      2.00000
    388       1.2240      2.00000
    389       1.2352      2.00000
    390       1.2448      2.00000
    391       1.2594      2.00000
    392       1.2704      2.00000
    393       1.2774      2.00000
    394       1.2834      2.00000
    395       1.3286      2.00000
    396       1.3389      2.00000
    397       1.3819      2.00000
    398       1.3944      2.00000
    399       1.4221      2.00000
    400       1.4366      2.00000
    401       1.4441      2.00000
    402       1.4573      2.00000
    403       1.4650      2.00000
    404       1.4718      2.00000
    405       1.4795      2.00000
    406       1.4983      2.00000
    407       1.5037      2.00000
    408       1.5395      2.00000
    409       1.5569      2.00000
    410       1.5591      2.00000
    411       1.5775      2.00000
    412       1.5837      2.00000
    413       1.6002      2.00000
    414       1.6092      2.00000
    415       1.6494      2.00000
    416       1.6505      2.00000
    417       1.6632      2.00000
    418       1.6867      2.00000
    419       1.7142      2.00000
    420       1.7432      2.00000
    421       1.7503      2.00000
    422       1.7829      2.00000
    423       1.8053      2.00000
    424       1.8130      2.00000
    425       1.8332      2.00000
    426       1.8788      2.00000
    427       1.9104      2.00000
    428       1.9145      2.00000
    429       1.9229      2.00000
    430       1.9902      2.00000
    431       1.9920      2.00000
    432       2.0111      2.00000
    433       6.8224      0.00000
    434       7.6200      0.00000
    435       7.7403      0.00000
    436       8.0410      0.00000
    437       8.1379      0.00000
    438       8.1804      0.00000
    439       8.2164      0.00000
    440       8.3925      0.00000
    441       8.4620      0.00000
    442       8.5076      0.00000
    443       8.5336      0.00000
    444       8.5534      0.00000
    445       8.5656      0.00000
    446       8.5714      0.00000
    447       8.6083      0.00000
    448       8.6730      0.00000
    449       8.6800      0.00000
    450       8.7110      0.00000
    451       8.7185      0.00000
    452       8.7442      0.00000
    453       8.7646      0.00000
    454       8.7754      0.00000
    455       8.8410      0.00000
    456       8.8511      0.00000
    457       8.8535      0.00000
    458       8.8700      0.00000
    459       8.9051      0.00000
    460       8.9339      0.00000
    461       8.9394      0.00000
    462       8.9527      0.00000
    463       8.9561      0.00000
    464       8.9784      0.00000
    465       8.9850      0.00000
    466       8.9997      0.00000
    467       9.0404      0.00000
    468       9.0722      0.00000
    469       9.1169      0.00000
    470       9.1241      0.00000
    471       9.1447      0.00000
    472       9.1693      0.00000
    473       9.1815      0.00000
    474       9.2054      0.00000
    475       9.2188      0.00000
    476       9.2295      0.00000
    477       9.2642      0.00000
    478       9.2757      0.00000
    479       9.2877      0.00000
    480       9.3027      0.00000
    481       9.3143      0.00000
    482       9.3177      0.00000
    483       9.3366      0.00000
    484       9.3444      0.00000
    485       9.3676      0.00000
    486       9.3870      0.00000
    487       9.4041      0.00000
    488       9.4303      0.00000
    489       9.4427      0.00000
    490       9.4509      0.00000
    491       9.4641      0.00000
    492       9.4767      0.00000
    493       9.4944      0.00000
    494       9.4987      0.00000
    495       9.5133      0.00000
    496       9.5248      0.00000
    497       9.5370      0.00000
    498       9.5524      0.00000
    499       9.5829      0.00000
    500       9.5932      0.00000
    501       9.6013      0.00000
    502       9.6214      0.00000
    503       9.6286      0.00000
    504       9.6478      0.00000
    505       9.6603      0.00000
    506       9.6748      0.00000
    507       9.6774      0.00000
    508       9.6920      0.00000
    509       9.7097      0.00000
    510       9.7288      0.00000
    511       9.7344      0.00000
    512       9.7491      0.00000
    513       9.7641      0.00000
    514       9.7826      0.00000
    515       9.7985      0.00000
    516       9.8106      0.00000
    517       9.8138      0.00000
    518       9.8392      0.00000
    519       9.8573      0.00000
    520       9.8618      0.00000
    521       9.8735      0.00000
    522       9.8954      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4170      2.00000
      2     -36.2755      2.00000
      3     -36.2302      2.00000
      4     -36.1836      2.00000
      5     -36.1626      2.00000
      6     -36.1307      2.00000
      7     -36.1115      2.00000
      8     -35.9561      2.00000
      9     -35.9002      2.00000
     10     -35.8735      2.00000
     11     -35.8552      2.00000
     12     -35.8096      2.00000
     13     -35.7748      2.00000
     14     -35.7565      2.00000
     15     -35.7458      2.00000
     16     -35.7375      2.00000
     17     -35.7245      2.00000
     18     -35.7130      2.00000
     19     -35.6946      2.00000
     20     -35.6839      2.00000
     21     -35.6640      2.00000
     22     -35.5391      2.00000
     23     -35.5353      2.00000
     24     -35.5280      2.00000
     25     -35.5206      2.00000
     26     -35.4986      2.00000
     27     -35.4963      2.00000
     28     -35.4321      2.00000
     29     -35.4298      2.00000
     30     -35.4269      2.00000
     31     -18.8554      2.00000
     32     -18.6932      2.00000
     33     -18.5480      2.00000
     34     -18.3895      2.00000
     35     -18.3733      2.00000
     36     -18.3310      2.00000
     37     -18.3168      2.00000
     38     -18.2538      2.00000
     39     -18.2432      2.00000
     40     -18.1973      2.00000
     41     -18.1130      2.00000
     42     -18.1037      2.00000
     43     -18.0506      2.00000
     44     -18.0354      2.00000
     45     -18.0108      2.00000
     46     -17.9948      2.00000
     47     -17.9799      2.00000
     48     -17.9100      2.00000
     49     -17.8540      2.00000
     50     -17.6725      2.00000
     51     -17.6496      2.00000
     52     -17.5391      2.00000
     53     -17.5267      2.00000
     54     -17.5079      2.00000
     55     -17.4741      2.00000
     56     -17.4542      2.00000
     57     -17.3912      2.00000
     58     -17.3798      2.00000
     59     -17.3447      2.00000
     60     -17.3348      2.00000
     61     -17.3198      2.00000
     62     -17.3065      2.00000
     63     -17.2873      2.00000
     64     -17.2358      2.00000
     65     -17.2193      2.00000
     66     -17.2093      2.00000
     67     -17.2046      2.00000
     68     -17.1943      2.00000
     69     -17.1816      2.00000
     70     -17.1628      2.00000
     71     -17.1588      2.00000
     72     -17.1473      2.00000
     73     -17.1240      2.00000
     74     -17.1133      2.00000
     75     -17.0818      2.00000
     76     -17.0705      2.00000
     77     -17.0615      2.00000
     78     -17.0421      2.00000
     79     -17.0353      2.00000
     80     -17.0255      2.00000
     81     -17.0189      2.00000
     82     -17.0093      2.00000
     83     -16.9981      2.00000
     84     -16.9894      2.00000
     85     -16.9808      2.00000
     86     -16.9657      2.00000
     87     -16.9625      2.00000
     88     -16.9547      2.00000
     89     -16.9429      2.00000
     90     -16.9279      2.00000
     91     -16.9187      2.00000
     92     -16.9142      2.00000
     93     -16.8976      2.00000
     94     -16.8947      2.00000
     95     -16.8840      2.00000
     96     -16.8609      2.00000
     97     -16.8537      2.00000
     98     -16.8467      2.00000
     99     -16.8419      2.00000
    100     -16.8251      2.00000
    101     -16.8201      2.00000
    102     -16.8084      2.00000
    103     -16.8058      2.00000
    104     -16.7915      2.00000
    105     -16.7819      2.00000
    106     -16.7717      2.00000
    107     -16.7616      2.00000
    108     -16.7587      2.00000
    109     -16.7472      2.00000
    110     -16.7424      2.00000
    111     -16.7301      2.00000
    112     -16.7114      2.00000
    113     -16.7072      2.00000
    114     -16.7020      2.00000
    115     -16.6916      2.00000
    116     -16.6913      2.00000
    117     -16.6729      2.00000
    118     -16.6693      2.00000
    119     -16.6493      2.00000
    120     -16.6328      2.00000
    121     -16.6257      2.00000
    122     -16.6196      2.00000
    123     -16.5988      2.00000
    124     -16.5887      2.00000
    125     -16.5804      2.00000
    126     -16.5725      2.00000
    127     -16.5679      2.00000
    128     -16.5538      2.00000
    129     -16.5473      2.00000
    130     -16.5376      2.00000
    131     -16.5295      2.00000
    132     -16.4810      2.00000
    133     -16.4659      2.00000
    134     -16.4346      2.00000
    135     -16.4270      2.00000
    136     -16.4030      2.00000
    137     -16.3960      2.00000
    138     -16.3625      2.00000
    139     -16.3365      2.00000
    140     -15.8444      2.00000
    141     -15.7677      2.00000
    142     -15.7456      2.00000
    143     -15.6648      2.00000
    144     -15.5781      2.00000
    145     -15.5428      2.00000
    146     -15.5144      2.00000
    147     -15.4998      2.00000
    148     -15.4546      2.00000
    149     -15.4060      2.00000
    150     -15.3869      2.00000
    151     -15.3768      2.00000
    152     -15.3620      2.00000
    153     -15.3593      2.00000
    154     -15.3408      2.00000
    155     -15.3002      2.00000
    156     -15.2879      2.00000
    157     -15.2765      2.00000
    158     -15.2431      2.00000
    159     -15.2168      2.00000
    160     -15.2076      2.00000
    161     -15.2023      2.00000
    162     -15.1972      2.00000
    163     -15.1895      2.00000
    164     -15.1806      2.00000
    165     -15.1733      2.00000
    166     -15.1666      2.00000
    167     -15.1500      2.00000
    168     -15.1386      2.00000
    169     -15.1107      2.00000
    170     -15.0945      2.00000
    171     -15.0763      2.00000
    172     -15.0679      2.00000
    173     -15.0499      2.00000
    174     -15.0404      2.00000
    175     -15.0319      2.00000
    176     -15.0085      2.00000
    177     -14.9972      2.00000
    178     -14.9862      2.00000
    179     -14.9776      2.00000
    180     -14.9546      2.00000
    181     -14.9324      2.00000
    182     -14.9206      2.00000
    183     -14.9113      2.00000
    184     -14.8950      2.00000
    185     -14.8824      2.00000
    186     -14.8658      2.00000
    187     -14.8560      2.00000
    188     -14.8470      2.00000
    189     -14.8237      2.00000
    190     -14.8020      2.00000
    191     -14.7922      2.00000
    192     -14.7682      2.00000
    193     -14.7540      2.00000
    194     -14.7320      2.00000
    195     -14.7208      2.00000
    196     -14.5525      2.00000
    197     -14.5312      2.00000
    198     -14.4541      2.00000
    199      -6.4928      2.00000
    200      -5.4338      2.00000
    201      -5.3397      2.00000
    202      -5.2472      2.00000
    203      -5.0843      2.00000
    204      -5.0775      2.00000
    205      -4.9941      2.00000
    206      -4.9769      2.00000
    207      -4.9497      2.00000
    208      -4.9292      2.00000
    209      -4.8827      2.00000
    210      -4.8023      2.00000
    211      -4.7886      2.00000
    212      -4.7454      2.00000
    213      -4.6995      2.00000
    214      -4.6772      2.00000
    215      -4.6642      2.00000
    216      -4.6017      2.00000
    217      -4.5338      2.00000
    218      -3.7402      2.00000
    219      -3.4710      2.00000
    220      -3.3817      2.00000
    221      -3.2613      2.00000
    222      -3.2031      2.00000
    223      -3.1502      2.00000
    224      -3.1290      2.00000
    225      -3.1074      2.00000
    226      -3.0919      2.00000
    227      -3.0579      2.00000
    228      -3.0152      2.00000
    229      -2.9973      2.00000
    230      -2.9601      2.00000
    231      -2.9557      2.00000
    232      -2.9416      2.00000
    233      -2.9351      2.00000
    234      -2.9033      2.00000
    235      -2.8546      2.00000
    236      -2.8354      2.00000
    237      -2.7951      2.00000
    238      -2.7724      2.00000
    239      -2.7708      2.00000
    240      -2.7416      2.00000
    241      -2.7302      2.00000
    242      -2.7218      2.00000
    243      -2.7119      2.00000
    244      -2.6994      2.00000
    245      -2.6896      2.00000
    246      -2.6710      2.00000
    247      -2.6511      2.00000
    248      -2.6334      2.00000
    249      -2.6200      2.00000
    250      -2.5930      2.00000
    251      -2.5844      2.00000
    252      -2.5803      2.00000
    253      -2.5663      2.00000
    254      -2.5334      2.00000
    255      -2.5119      2.00000
    256      -2.4885      2.00000
    257      -2.4807      2.00000
    258      -2.4438      2.00000
    259      -2.4166      2.00000
    260      -2.3955      2.00000
    261      -2.3858      2.00000
    262      -2.3724      2.00000
    263      -2.3430      2.00000
    264      -2.3348      2.00000
    265      -2.2892      2.00000
    266      -2.2789      2.00000
    267      -2.2526      2.00000
    268      -2.2185      2.00000
    269      -2.2009      2.00000
    270      -2.1906      2.00000
    271      -2.1760      2.00000
    272      -2.1477      2.00000
    273      -2.1198      2.00000
    274      -2.0818      2.00000
    275      -2.0233      2.00000
    276      -1.9347      2.00000
    277      -1.6233      2.00000
    278      -1.5146      2.00000
    279      -1.2187      2.00000
    280      -1.1371      2.00000
    281      -1.0880      2.00000
    282      -1.0492      2.00000
    283      -1.0042      2.00000
    284      -0.9919      2.00000
    285      -0.9617      2.00000
    286      -0.8659      2.00000
    287      -0.8513      2.00000
    288      -0.8401      2.00000
    289      -0.8071      2.00000
    290      -0.7817      2.00000
    291      -0.7707      2.00000
    292      -0.7395      2.00000
    293      -0.7325      2.00000
    294      -0.7178      2.00000
    295      -0.6923      2.00000
    296      -0.6821      2.00000
    297      -0.6723      2.00000
    298      -0.6405      2.00000
    299      -0.6201      2.00000
    300      -0.6088      2.00000
    301      -0.5882      2.00000
    302      -0.5575      2.00000
    303      -0.5529      2.00000
    304      -0.5462      2.00000
    305      -0.5305      2.00000
    306      -0.4917      2.00000
    307      -0.4642      2.00000
    308      -0.4617      2.00000
    309      -0.4444      2.00000
    310      -0.4255      2.00000
    311      -0.4019      2.00000
    312      -0.3784      2.00000
    313      -0.3686      2.00000
    314      -0.3659      2.00000
    315      -0.3461      2.00000
    316      -0.3342      2.00000
    317      -0.3047      2.00000
    318      -0.3026      2.00000
    319      -0.2901      2.00000
    320      -0.2834      2.00000
    321      -0.2613      2.00000
    322      -0.2356      2.00000
    323      -0.2299      2.00000
    324      -0.2245      2.00000
    325      -0.2183      2.00000
    326      -0.1966      2.00000
    327      -0.1806      2.00000
    328      -0.1645      2.00000
    329      -0.1550      2.00000
    330      -0.1358      2.00000
    331      -0.1186      2.00000
    332      -0.1180      2.00000
    333      -0.0822      2.00000
    334      -0.0729      2.00000
    335      -0.0519      2.00000
    336      -0.0217      2.00000
    337       0.0035      2.00000
    338       0.0114      2.00000
    339       0.0307      2.00000
    340       0.0426      2.00000
    341       0.0635      2.00000
    342       0.0791      2.00000
    343       0.0860      2.00000
    344       0.1189      2.00000
    345       0.1504      2.00000
    346       0.1739      2.00000
    347       0.2051      2.00000
    348       0.2150      2.00000
    349       0.2297      2.00000
    350       0.2350      2.00000
    351       0.2596      2.00000
    352       0.2790      2.00000
    353       0.3054      2.00000
    354       0.3318      2.00000
    355       0.3457      2.00000
    356       0.3791      2.00000
    357       0.4116      2.00000
    358       0.4219      2.00000
    359       0.4626      2.00000
    360       0.4751      2.00000
    361       0.4879      2.00000
    362       0.5315      2.00000
    363       0.5475      2.00000
    364       0.5584      2.00000
    365       0.6532      2.00000
    366       0.6776      2.00000
    367       0.6837      2.00000
    368       0.7031      2.00000
    369       0.7201      2.00000
    370       0.7567      2.00000
    371       0.8304      2.00000
    372       0.8595      2.00000
    373       0.9093      2.00000
    374       0.9252      2.00000
    375       0.9746      2.00000
    376       1.0055      2.00000
    377       1.0301      2.00000
    378       1.0497      2.00000
    379       1.0598      2.00000
    380       1.0900      2.00000
    381       1.1042      2.00000
    382       1.1161      2.00000
    383       1.1611      2.00000
    384       1.1651      2.00000
    385       1.1933      2.00000
    386       1.2003      2.00000
    387       1.2216      2.00000
    388       1.2411      2.00000
    389       1.2537      2.00000
    390       1.2636      2.00000
    391       1.2730      2.00000
    392       1.2866      2.00000
    393       1.2893      2.00000
    394       1.3220      2.00000
    395       1.3372      2.00000
    396       1.3483      2.00000
    397       1.3681      2.00000
    398       1.3800      2.00000
    399       1.4002      2.00000
    400       1.4033      2.00000
    401       1.4164      2.00000
    402       1.4344      2.00000
    403       1.4454      2.00000
    404       1.4701      2.00000
    405       1.4732      2.00000
    406       1.4823      2.00000
    407       1.4973      2.00000
    408       1.5103      2.00000
    409       1.5148      2.00000
    410       1.5454      2.00000
    411       1.5518      2.00000
    412       1.5703      2.00000
    413       1.6002      2.00000
    414       1.6103      2.00000
    415       1.6142      2.00000
    416       1.6268      2.00000
    417       1.6471      2.00000
    418       1.6516      2.00000
    419       1.6960      2.00000
    420       1.6982      2.00000
    421       1.7148      2.00000
    422       1.7450      2.00000
    423       1.7668      2.00000
    424       1.7847      2.00000
    425       1.7988      2.00000
    426       1.8208      2.00000
    427       1.8328      2.00000
    428       1.8768      2.00000
    429       1.9334      2.00000
    430       1.9667      2.00000
    431       1.9912      2.00000
    432       2.0460      2.00000
    433       7.2516      0.00000
    434       7.9377      0.00000
    435       8.0064      0.00000
    436       8.0730      0.00000
    437       8.0751      0.00000
    438       8.1591      0.00000
    439       8.2296      0.00000
    440       8.3584      0.00000
    441       8.4005      0.00000
    442       8.4423      0.00000
    443       8.4691      0.00000
    444       8.5188      0.00000
    445       8.5700      0.00000
    446       8.5985      0.00000
    447       8.6138      0.00000
    448       8.6270      0.00000
    449       8.6569      0.00000
    450       8.6723      0.00000
    451       8.7165      0.00000
    452       8.7412      0.00000
    453       8.7739      0.00000
    454       8.7991      0.00000
    455       8.8207      0.00000
    456       8.8279      0.00000
    457       8.8644      0.00000
    458       8.8839      0.00000
    459       8.9054      0.00000
    460       8.9136      0.00000
    461       8.9492      0.00000
    462       8.9838      0.00000
    463       8.9993      0.00000
    464       9.0066      0.00000
    465       9.0275      0.00000
    466       9.0430      0.00000
    467       9.0742      0.00000
    468       9.0911      0.00000
    469       9.1044      0.00000
    470       9.1218      0.00000
    471       9.1462      0.00000
    472       9.1617      0.00000
    473       9.1827      0.00000
    474       9.2038      0.00000
    475       9.2123      0.00000
    476       9.2244      0.00000
    477       9.2321      0.00000
    478       9.2580      0.00000
    479       9.2600      0.00000
    480       9.2715      0.00000
    481       9.3030      0.00000
    482       9.3140      0.00000
    483       9.3265      0.00000
    484       9.3376      0.00000
    485       9.3632      0.00000
    486       9.3777      0.00000
    487       9.3951      0.00000
    488       9.4041      0.00000
    489       9.4136      0.00000
    490       9.4154      0.00000
    491       9.4364      0.00000
    492       9.4423      0.00000
    493       9.4620      0.00000
    494       9.4719      0.00000
    495       9.5057      0.00000
    496       9.5130      0.00000
    497       9.5273      0.00000
    498       9.5385      0.00000
    499       9.5529      0.00000
    500       9.5710      0.00000
    501       9.5766      0.00000
    502       9.5998      0.00000
    503       9.6050      0.00000
    504       9.6169      0.00000
    505       9.6221      0.00000
    506       9.6371      0.00000
    507       9.6456      0.00000
    508       9.6602      0.00000
    509       9.6741      0.00000
    510       9.6873      0.00000
    511       9.7021      0.00000
    512       9.7078      0.00000
    513       9.7125      0.00000
    514       9.7346      0.00000
    515       9.7686      0.00000
    516       9.7865      0.00000
    517       9.8057      0.00000
    518       9.8166      0.00000
    519       9.8375      0.00000
    520       9.8532      0.00000
    521       9.8535      0.00000
    522       9.8849      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4170      2.00000
      2     -36.2755      2.00000
      3     -36.2302      2.00000
      4     -36.1836      2.00000
      5     -36.1626      2.00000
      6     -36.1307      2.00000
      7     -36.1115      2.00000
      8     -35.9561      2.00000
      9     -35.9002      2.00000
     10     -35.8735      2.00000
     11     -35.8552      2.00000
     12     -35.8096      2.00000
     13     -35.7748      2.00000
     14     -35.7565      2.00000
     15     -35.7458      2.00000
     16     -35.7375      2.00000
     17     -35.7245      2.00000
     18     -35.7130      2.00000
     19     -35.6946      2.00000
     20     -35.6839      2.00000
     21     -35.6640      2.00000
     22     -35.5391      2.00000
     23     -35.5353      2.00000
     24     -35.5280      2.00000
     25     -35.5206      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4321      2.00000
     29     -35.4298      2.00000
     30     -35.4269      2.00000
     31     -18.8598      2.00000
     32     -18.6556      2.00000
     33     -18.5922      2.00000
     34     -18.3820      2.00000
     35     -18.3741      2.00000
     36     -18.3302      2.00000
     37     -18.3119      2.00000
     38     -18.2639      2.00000
     39     -18.2283      2.00000
     40     -18.2081      2.00000
     41     -18.1189      2.00000
     42     -18.1033      2.00000
     43     -18.0428      2.00000
     44     -18.0288      2.00000
     45     -18.0158      2.00000
     46     -17.9931      2.00000
     47     -17.9843      2.00000
     48     -17.9181      2.00000
     49     -17.8505      2.00000
     50     -17.6536      2.00000
     51     -17.6270      2.00000
     52     -17.5777      2.00000
     53     -17.5270      2.00000
     54     -17.4849      2.00000
     55     -17.4605      2.00000
     56     -17.4389      2.00000
     57     -17.4245      2.00000
     58     -17.3946      2.00000
     59     -17.3626      2.00000
     60     -17.3386      2.00000
     61     -17.3199      2.00000
     62     -17.3005      2.00000
     63     -17.2693      2.00000
     64     -17.2292      2.00000
     65     -17.2235      2.00000
     66     -17.2182      2.00000
     67     -17.2123      2.00000
     68     -17.1958      2.00000
     69     -17.1867      2.00000
     70     -17.1714      2.00000
     71     -17.1658      2.00000
     72     -17.1331      2.00000
     73     -17.1193      2.00000
     74     -17.1037      2.00000
     75     -17.0811      2.00000
     76     -17.0667      2.00000
     77     -17.0567      2.00000
     78     -17.0436      2.00000
     79     -17.0310      2.00000
     80     -17.0273      2.00000
     81     -17.0125      2.00000
     82     -17.0079      2.00000
     83     -17.0006      2.00000
     84     -16.9885      2.00000
     85     -16.9751      2.00000
     86     -16.9686      2.00000
     87     -16.9645      2.00000
     88     -16.9615      2.00000
     89     -16.9518      2.00000
     90     -16.9381      2.00000
     91     -16.9199      2.00000
     92     -16.9130      2.00000
     93     -16.8917      2.00000
     94     -16.8870      2.00000
     95     -16.8769      2.00000
     96     -16.8657      2.00000
     97     -16.8537      2.00000
     98     -16.8435      2.00000
     99     -16.8423      2.00000
    100     -16.8259      2.00000
    101     -16.8216      2.00000
    102     -16.8131      2.00000
    103     -16.7919      2.00000
    104     -16.7890      2.00000
    105     -16.7874      2.00000
    106     -16.7769      2.00000
    107     -16.7681      2.00000
    108     -16.7558      2.00000
    109     -16.7487      2.00000
    110     -16.7396      2.00000
    111     -16.7345      2.00000
    112     -16.7222      2.00000
    113     -16.7099      2.00000
    114     -16.6969      2.00000
    115     -16.6944      2.00000
    116     -16.6879      2.00000
    117     -16.6793      2.00000
    118     -16.6617      2.00000
    119     -16.6456      2.00000
    120     -16.6360      2.00000
    121     -16.6255      2.00000
    122     -16.6146      2.00000
    123     -16.5948      2.00000
    124     -16.5925      2.00000
    125     -16.5769      2.00000
    126     -16.5682      2.00000
    127     -16.5650      2.00000
    128     -16.5522      2.00000
    129     -16.5461      2.00000
    130     -16.5385      2.00000
    131     -16.5278      2.00000
    132     -16.4891      2.00000
    133     -16.4658      2.00000
    134     -16.4353      2.00000
    135     -16.4291      2.00000
    136     -16.3994      2.00000
    137     -16.3960      2.00000
    138     -16.3636      2.00000
    139     -16.3351      2.00000
    140     -15.8391      2.00000
    141     -15.7554      2.00000
    142     -15.7325      2.00000
    143     -15.6821      2.00000
    144     -15.5898      2.00000
    145     -15.5511      2.00000
    146     -15.5293      2.00000
    147     -15.5008      2.00000
    148     -15.4325      2.00000
    149     -15.4067      2.00000
    150     -15.3930      2.00000
    151     -15.3830      2.00000
    152     -15.3756      2.00000
    153     -15.3458      2.00000
    154     -15.3277      2.00000
    155     -15.3167      2.00000
    156     -15.2874      2.00000
    157     -15.2664      2.00000
    158     -15.2392      2.00000
    159     -15.2209      2.00000
    160     -15.2149      2.00000
    161     -15.1971      2.00000
    162     -15.1956      2.00000
    163     -15.1834      2.00000
    164     -15.1788      2.00000
    165     -15.1727      2.00000
    166     -15.1653      2.00000
    167     -15.1594      2.00000
    168     -15.1370      2.00000
    169     -15.1109      2.00000
    170     -15.0972      2.00000
    171     -15.0776      2.00000
    172     -15.0673      2.00000
    173     -15.0481      2.00000
    174     -15.0407      2.00000
    175     -15.0254      2.00000
    176     -15.0041      2.00000
    177     -14.9984      2.00000
    178     -14.9896      2.00000
    179     -14.9745      2.00000
    180     -14.9565      2.00000
    181     -14.9333      2.00000
    182     -14.9230      2.00000
    183     -14.9085      2.00000
    184     -14.8938      2.00000
    185     -14.8887      2.00000
    186     -14.8666      2.00000
    187     -14.8549      2.00000
    188     -14.8406      2.00000
    189     -14.8263      2.00000
    190     -14.8041      2.00000
    191     -14.7895      2.00000
    192     -14.7650      2.00000
    193     -14.7581      2.00000
    194     -14.7319      2.00000
    195     -14.7213      2.00000
    196     -14.5529      2.00000
    197     -14.5310      2.00000
    198     -14.4541      2.00000
    199      -6.4910      2.00000
    200      -5.4257      2.00000
    201      -5.3135      2.00000
    202      -5.2955      2.00000
    203      -5.0865      2.00000
    204      -5.0739      2.00000
    205      -4.9865      2.00000
    206      -4.9606      2.00000
    207      -4.9563      2.00000
    208      -4.9325      2.00000
    209      -4.8804      2.00000
    210      -4.7993      2.00000
    211      -4.7893      2.00000
    212      -4.7486      2.00000
    213      -4.7016      2.00000
    214      -4.6738      2.00000
    215      -4.6652      2.00000
    216      -4.6031      2.00000
    217      -4.5345      2.00000
    218      -3.6786      2.00000
    219      -3.4930      2.00000
    220      -3.3990      2.00000
    221      -3.2718      2.00000
    222      -3.2475      2.00000
    223      -3.1884      2.00000
    224      -3.1401      2.00000
    225      -3.0896      2.00000
    226      -3.0708      2.00000
    227      -3.0451      2.00000
    228      -3.0071      2.00000
    229      -2.9827      2.00000
    230      -2.9767      2.00000
    231      -2.9638      2.00000
    232      -2.9568      2.00000
    233      -2.9160      2.00000
    234      -2.9016      2.00000
    235      -2.8613      2.00000
    236      -2.8248      2.00000
    237      -2.8021      2.00000
    238      -2.7922      2.00000
    239      -2.7677      2.00000
    240      -2.7353      2.00000
    241      -2.7268      2.00000
    242      -2.7206      2.00000
    243      -2.7145      2.00000
    244      -2.7010      2.00000
    245      -2.6917      2.00000
    246      -2.6845      2.00000
    247      -2.6490      2.00000
    248      -2.6317      2.00000
    249      -2.6186      2.00000
    250      -2.5895      2.00000
    251      -2.5808      2.00000
    252      -2.5650      2.00000
    253      -2.5550      2.00000
    254      -2.5374      2.00000
    255      -2.5122      2.00000
    256      -2.4943      2.00000
    257      -2.4749      2.00000
    258      -2.4437      2.00000
    259      -2.4188      2.00000
    260      -2.3870      2.00000
    261      -2.3839      2.00000
    262      -2.3726      2.00000
    263      -2.3409      2.00000
    264      -2.3295      2.00000
    265      -2.3048      2.00000
    266      -2.2823      2.00000
    267      -2.2466      2.00000
    268      -2.2171      2.00000
    269      -2.1999      2.00000
    270      -2.1823      2.00000
    271      -2.1749      2.00000
    272      -2.1433      2.00000
    273      -2.1220      2.00000
    274      -2.0844      2.00000
    275      -2.0210      2.00000
    276      -1.9362      2.00000
    277      -1.6232      2.00000
    278      -1.4708      2.00000
    279      -1.2212      2.00000
    280      -1.1626      2.00000
    281      -1.0977      2.00000
    282      -1.0734      2.00000
    283      -0.9947      2.00000
    284      -0.9870      2.00000
    285      -0.9528      2.00000
    286      -0.8778      2.00000
    287      -0.8534      2.00000
    288      -0.8408      2.00000
    289      -0.8004      2.00000
    290      -0.7886      2.00000
    291      -0.7657      2.00000
    292      -0.7425      2.00000
    293      -0.7351      2.00000
    294      -0.7254      2.00000
    295      -0.6889      2.00000
    296      -0.6734      2.00000
    297      -0.6574      2.00000
    298      -0.6456      2.00000
    299      -0.6306      2.00000
    300      -0.6207      2.00000
    301      -0.5965      2.00000
    302      -0.5616      2.00000
    303      -0.5493      2.00000
    304      -0.5436      2.00000
    305      -0.5355      2.00000
    306      -0.4925      2.00000
    307      -0.4772      2.00000
    308      -0.4531      2.00000
    309      -0.4496      2.00000
    310      -0.4219      2.00000
    311      -0.3906      2.00000
    312      -0.3886      2.00000
    313      -0.3812      2.00000
    314      -0.3624      2.00000
    315      -0.3383      2.00000
    316      -0.3226      2.00000
    317      -0.3068      2.00000
    318      -0.2998      2.00000
    319      -0.2846      2.00000
    320      -0.2763      2.00000
    321      -0.2667      2.00000
    322      -0.2440      2.00000
    323      -0.2343      2.00000
    324      -0.2257      2.00000
    325      -0.2105      2.00000
    326      -0.2059      2.00000
    327      -0.1787      2.00000
    328      -0.1574      2.00000
    329      -0.1530      2.00000
    330      -0.1407      2.00000
    331      -0.1160      2.00000
    332      -0.1122      2.00000
    333      -0.0826      2.00000
    334      -0.0687      2.00000
    335      -0.0400      2.00000
    336      -0.0142      2.00000
    337      -0.0045      2.00000
    338       0.0143      2.00000
    339       0.0227      2.00000
    340       0.0480      2.00000
    341       0.0652      2.00000
    342       0.0727      2.00000
    343       0.0761      2.00000
    344       0.1374      2.00000
    345       0.1555      2.00000
    346       0.1615      2.00000
    347       0.2019      2.00000
    348       0.2097      2.00000
    349       0.2292      2.00000
    350       0.2446      2.00000
    351       0.2540      2.00000
    352       0.2776      2.00000
    353       0.3086      2.00000
    354       0.3346      2.00000
    355       0.3403      2.00000
    356       0.3853      2.00000
    357       0.4063      2.00000
    358       0.4308      2.00000
    359       0.4489      2.00000
    360       0.4811      2.00000
    361       0.4910      2.00000
    362       0.5179      2.00000
    363       0.5506      2.00000
    364       0.5601      2.00000
    365       0.6497      2.00000
    366       0.6816      2.00000
    367       0.6966      2.00000
    368       0.7107      2.00000
    369       0.7246      2.00000
    370       0.7592      2.00000
    371       0.8422      2.00000
    372       0.8645      2.00000
    373       0.9102      2.00000
    374       0.9456      2.00000
    375       0.9599      2.00000
    376       1.0020      2.00000
    377       1.0174      2.00000
    378       1.0419      2.00000
    379       1.0595      2.00000
    380       1.0935      2.00000
    381       1.1072      2.00000
    382       1.1277      2.00000
    383       1.1492      2.00000
    384       1.1516      2.00000
    385       1.1772      2.00000
    386       1.2131      2.00000
    387       1.2239      2.00000
    388       1.2441      2.00000
    389       1.2489      2.00000
    390       1.2591      2.00000
    391       1.2666      2.00000
    392       1.2883      2.00000
    393       1.3035      2.00000
    394       1.3288      2.00000
    395       1.3345      2.00000
    396       1.3462      2.00000
    397       1.3752      2.00000
    398       1.3813      2.00000
    399       1.3916      2.00000
    400       1.4109      2.00000
    401       1.4170      2.00000
    402       1.4332      2.00000
    403       1.4431      2.00000
    404       1.4543      2.00000
    405       1.4691      2.00000
    406       1.4835      2.00000
    407       1.4939      2.00000
    408       1.5061      2.00000
    409       1.5200      2.00000
    410       1.5339      2.00000
    411       1.5556      2.00000
    412       1.5806      2.00000
    413       1.5900      2.00000
    414       1.6122      2.00000
    415       1.6204      2.00000
    416       1.6272      2.00000
    417       1.6439      2.00000
    418       1.6664      2.00000
    419       1.6871      2.00000
    420       1.7060      2.00000
    421       1.7219      2.00000
    422       1.7468      2.00000
    423       1.7606      2.00000
    424       1.7871      2.00000
    425       1.8041      2.00000
    426       1.8207      2.00000
    427       1.8327      2.00000
    428       1.8770      2.00000
    429       1.9317      2.00000
    430       1.9676      2.00000
    431       1.9907      2.00000
    432       2.0446      2.00000
    433       7.2595      0.00000
    434       7.8725      0.00000
    435       8.0173      0.00000
    436       8.0896      0.00000
    437       8.1007      0.00000
    438       8.1312      0.00000
    439       8.2831      0.00000
    440       8.3785      0.00000
    441       8.3814      0.00000
    442       8.4401      0.00000
    443       8.4672      0.00000
    444       8.5055      0.00000
    445       8.5318      0.00000
    446       8.5802      0.00000
    447       8.6297      0.00000
    448       8.6476      0.00000
    449       8.6747      0.00000
    450       8.7074      0.00000
    451       8.7467      0.00000
    452       8.7481      0.00000
    453       8.7557      0.00000
    454       8.7867      0.00000
    455       8.8224      0.00000
    456       8.8424      0.00000
    457       8.8792      0.00000
    458       8.8938      0.00000
    459       8.9117      0.00000
    460       8.9252      0.00000
    461       8.9408      0.00000
    462       8.9450      0.00000
    463       8.9868      0.00000
    464       9.0089      0.00000
    465       9.0354      0.00000
    466       9.0392      0.00000
    467       9.0626      0.00000
    468       9.0822      0.00000
    469       9.1050      0.00000
    470       9.1141      0.00000
    471       9.1354      0.00000
    472       9.1460      0.00000
    473       9.1650      0.00000
    474       9.1785      0.00000
    475       9.1936      0.00000
    476       9.2179      0.00000
    477       9.2266      0.00000
    478       9.2448      0.00000
    479       9.2711      0.00000
    480       9.2851      0.00000
    481       9.2973      0.00000
    482       9.3108      0.00000
    483       9.3271      0.00000
    484       9.3420      0.00000
    485       9.3598      0.00000
    486       9.3649      0.00000
    487       9.3778      0.00000
    488       9.3807      0.00000
    489       9.4045      0.00000
    490       9.4228      0.00000
    491       9.4392      0.00000
    492       9.4523      0.00000
    493       9.4555      0.00000
    494       9.4927      0.00000
    495       9.5080      0.00000
    496       9.5175      0.00000
    497       9.5303      0.00000
    498       9.5532      0.00000
    499       9.5570      0.00000
    500       9.5622      0.00000
    501       9.5778      0.00000
    502       9.5941      0.00000
    503       9.5978      0.00000
    504       9.6075      0.00000
    505       9.6270      0.00000
    506       9.6348      0.00000
    507       9.6425      0.00000
    508       9.6530      0.00000
    509       9.6739      0.00000
    510       9.6911      0.00000
    511       9.6982      0.00000
    512       9.7169      0.00000
    513       9.7212      0.00000
    514       9.7429      0.00000
    515       9.7552      0.00000
    516       9.7679      0.00000
    517       9.8123      0.00000
    518       9.8286      0.00000
    519       9.8455      0.00000
    520       9.8566      0.00000
    521       9.8631      0.00000
    522       9.8841      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4170      2.00000
      2     -36.2755      2.00000
      3     -36.2302      2.00000
      4     -36.1836      2.00000
      5     -36.1626      2.00000
      6     -36.1307      2.00000
      7     -36.1115      2.00000
      8     -35.9561      2.00000
      9     -35.9002      2.00000
     10     -35.8735      2.00000
     11     -35.8552      2.00000
     12     -35.8096      2.00000
     13     -35.7748      2.00000
     14     -35.7565      2.00000
     15     -35.7458      2.00000
     16     -35.7375      2.00000
     17     -35.7245      2.00000
     18     -35.7130      2.00000
     19     -35.6946      2.00000
     20     -35.6839      2.00000
     21     -35.6640      2.00000
     22     -35.5391      2.00000
     23     -35.5353      2.00000
     24     -35.5280      2.00000
     25     -35.5206      2.00000
     26     -35.4986      2.00000
     27     -35.4963      2.00000
     28     -35.4321      2.00000
     29     -35.4298      2.00000
     30     -35.4269      2.00000
     31     -18.8406      2.00000
     32     -18.6578      2.00000
     33     -18.6086      2.00000
     34     -18.3892      2.00000
     35     -18.3789      2.00000
     36     -18.3389      2.00000
     37     -18.2930      2.00000
     38     -18.2734      2.00000
     39     -18.2364      2.00000
     40     -18.2078      2.00000
     41     -18.1168      2.00000
     42     -18.1008      2.00000
     43     -18.0389      2.00000
     44     -18.0376      2.00000
     45     -18.0190      2.00000
     46     -18.0000      2.00000
     47     -17.9795      2.00000
     48     -17.9101      2.00000
     49     -17.8515      2.00000
     50     -17.6754      2.00000
     51     -17.5774      2.00000
     52     -17.5557      2.00000
     53     -17.5288      2.00000
     54     -17.5148      2.00000
     55     -17.4769      2.00000
     56     -17.4165      2.00000
     57     -17.3993      2.00000
     58     -17.3809      2.00000
     59     -17.3542      2.00000
     60     -17.3393      2.00000
     61     -17.3274      2.00000
     62     -17.3134      2.00000
     63     -17.2902      2.00000
     64     -17.2390      2.00000
     65     -17.2177      2.00000
     66     -17.2151      2.00000
     67     -17.2100      2.00000
     68     -17.1918      2.00000
     69     -17.1780      2.00000
     70     -17.1766      2.00000
     71     -17.1644      2.00000
     72     -17.1383      2.00000
     73     -17.1279      2.00000
     74     -17.1137      2.00000
     75     -17.0866      2.00000
     76     -17.0753      2.00000
     77     -17.0627      2.00000
     78     -17.0423      2.00000
     79     -17.0331      2.00000
     80     -17.0217      2.00000
     81     -17.0149      2.00000
     82     -17.0088      2.00000
     83     -16.9981      2.00000
     84     -16.9828      2.00000
     85     -16.9724      2.00000
     86     -16.9660      2.00000
     87     -16.9555      2.00000
     88     -16.9527      2.00000
     89     -16.9484      2.00000
     90     -16.9317      2.00000
     91     -16.9232      2.00000
     92     -16.9160      2.00000
     93     -16.9004      2.00000
     94     -16.8956      2.00000
     95     -16.8847      2.00000
     96     -16.8656      2.00000
     97     -16.8606      2.00000
     98     -16.8491      2.00000
     99     -16.8360      2.00000
    100     -16.8276      2.00000
    101     -16.8210      2.00000
    102     -16.8048      2.00000
    103     -16.7922      2.00000
    104     -16.7852      2.00000
    105     -16.7790      2.00000
    106     -16.7757      2.00000
    107     -16.7678      2.00000
    108     -16.7640      2.00000
    109     -16.7429      2.00000
    110     -16.7357      2.00000
    111     -16.7285      2.00000
    112     -16.7194      2.00000
    113     -16.7086      2.00000
    114     -16.6985      2.00000
    115     -16.6976      2.00000
    116     -16.6805      2.00000
    117     -16.6759      2.00000
    118     -16.6714      2.00000
    119     -16.6493      2.00000
    120     -16.6403      2.00000
    121     -16.6226      2.00000
    122     -16.6148      2.00000
    123     -16.5972      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5699      2.00000
    127     -16.5645      2.00000
    128     -16.5511      2.00000
    129     -16.5435      2.00000
    130     -16.5407      2.00000
    131     -16.5310      2.00000
    132     -16.4843      2.00000
    133     -16.4664      2.00000
    134     -16.4312      2.00000
    135     -16.4296      2.00000
    136     -16.3988      2.00000
    137     -16.3982      2.00000
    138     -16.3644      2.00000
    139     -16.3346      2.00000
    140     -15.8593      2.00000
    141     -15.7404      2.00000
    142     -15.7276      2.00000
    143     -15.6744      2.00000
    144     -15.5913      2.00000
    145     -15.5524      2.00000
    146     -15.5336      2.00000
    147     -15.4817      2.00000
    148     -15.4514      2.00000
    149     -15.4078      2.00000
    150     -15.4055      2.00000
    151     -15.3736      2.00000
    152     -15.3546      2.00000
    153     -15.3406      2.00000
    154     -15.3327      2.00000
    155     -15.3228      2.00000
    156     -15.2893      2.00000
    157     -15.2753      2.00000
    158     -15.2395      2.00000
    159     -15.2192      2.00000
    160     -15.2079      2.00000
    161     -15.2044      2.00000
    162     -15.1962      2.00000
    163     -15.1919      2.00000
    164     -15.1745      2.00000
    165     -15.1705      2.00000
    166     -15.1690      2.00000
    167     -15.1622      2.00000
    168     -15.1317      2.00000
    169     -15.1088      2.00000
    170     -15.0937      2.00000
    171     -15.0815      2.00000
    172     -15.0695      2.00000
    173     -15.0469      2.00000
    174     -15.0424      2.00000
    175     -15.0253      2.00000
    176     -15.0081      2.00000
    177     -14.9964      2.00000
    178     -14.9835      2.00000
    179     -14.9782      2.00000
    180     -14.9570      2.00000
    181     -14.9330      2.00000
    182     -14.9196      2.00000
    183     -14.9129      2.00000
    184     -14.8898      2.00000
    185     -14.8879      2.00000
    186     -14.8638      2.00000
    187     -14.8577      2.00000
    188     -14.8449      2.00000
    189     -14.8221      2.00000
    190     -14.8056      2.00000
    191     -14.7916      2.00000
    192     -14.7671      2.00000
    193     -14.7560      2.00000
    194     -14.7317      2.00000
    195     -14.7228      2.00000
    196     -14.5521      2.00000
    197     -14.5304      2.00000
    198     -14.4546      2.00000
    199      -6.4868      2.00000
    200      -5.4341      2.00000
    201      -5.3499      2.00000
    202      -5.2449      2.00000
    203      -5.0800      2.00000
    204      -5.0787      2.00000
    205      -4.9854      2.00000
    206      -4.9669      2.00000
    207      -4.9639      2.00000
    208      -4.9331      2.00000
    209      -4.8772      2.00000
    210      -4.7977      2.00000
    211      -4.7908      2.00000
    212      -4.7494      2.00000
    213      -4.7082      2.00000
    214      -4.6746      2.00000
    215      -4.6598      2.00000
    216      -4.5991      2.00000
    217      -4.5354      2.00000
    218      -3.6812      2.00000
    219      -3.4462      2.00000
    220      -3.3966      2.00000
    221      -3.2735      2.00000
    222      -3.2406      2.00000
    223      -3.1582      2.00000
    224      -3.1073      2.00000
    225      -3.0972      2.00000
    226      -3.0797      2.00000
    227      -3.0735      2.00000
    228      -3.0150      2.00000
    229      -2.9983      2.00000
    230      -2.9772      2.00000
    231      -2.9581      2.00000
    232      -2.9337      2.00000
    233      -2.9192      2.00000
    234      -2.9007      2.00000
    235      -2.8638      2.00000
    236      -2.8258      2.00000
    237      -2.8169      2.00000
    238      -2.7874      2.00000
    239      -2.7631      2.00000
    240      -2.7508      2.00000
    241      -2.7448      2.00000
    242      -2.7315      2.00000
    243      -2.7187      2.00000
    244      -2.7038      2.00000
    245      -2.6961      2.00000
    246      -2.6667      2.00000
    247      -2.6605      2.00000
    248      -2.6327      2.00000
    249      -2.6159      2.00000
    250      -2.5929      2.00000
    251      -2.5757      2.00000
    252      -2.5687      2.00000
    253      -2.5565      2.00000
    254      -2.5514      2.00000
    255      -2.5109      2.00000
    256      -2.4928      2.00000
    257      -2.4753      2.00000
    258      -2.4412      2.00000
    259      -2.4116      2.00000
    260      -2.3958      2.00000
    261      -2.3890      2.00000
    262      -2.3756      2.00000
    263      -2.3417      2.00000
    264      -2.3338      2.00000
    265      -2.2991      2.00000
    266      -2.2810      2.00000
    267      -2.2533      2.00000
    268      -2.2224      2.00000
    269      -2.2021      2.00000
    270      -2.1868      2.00000
    271      -2.1813      2.00000
    272      -2.1468      2.00000
    273      -2.1204      2.00000
    274      -2.0788      2.00000
    275      -2.0168      2.00000
    276      -1.9349      2.00000
    277      -1.6246      2.00000
    278      -1.5370      2.00000
    279      -1.2256      2.00000
    280      -1.1332      2.00000
    281      -1.0829      2.00000
    282      -1.0427      2.00000
    283      -0.9812      2.00000
    284      -0.9746      2.00000
    285      -0.9539      2.00000
    286      -0.8996      2.00000
    287      -0.8686      2.00000
    288      -0.8173      2.00000
    289      -0.8084      2.00000
    290      -0.7844      2.00000
    291      -0.7674      2.00000
    292      -0.7618      2.00000
    293      -0.7189      2.00000
    294      -0.7161      2.00000
    295      -0.6975      2.00000
    296      -0.6851      2.00000
    297      -0.6751      2.00000
    298      -0.6492      2.00000
    299      -0.6296      2.00000
    300      -0.6216      2.00000
    301      -0.6095      2.00000
    302      -0.5583      2.00000
    303      -0.5474      2.00000
    304      -0.5384      2.00000
    305      -0.5213      2.00000
    306      -0.4912      2.00000
    307      -0.4686      2.00000
    308      -0.4557      2.00000
    309      -0.4417      2.00000
    310      -0.4253      2.00000
    311      -0.3822      2.00000
    312      -0.3786      2.00000
    313      -0.3745      2.00000
    314      -0.3553      2.00000
    315      -0.3461      2.00000
    316      -0.3188      2.00000
    317      -0.3096      2.00000
    318      -0.2978      2.00000
    319      -0.2894      2.00000
    320      -0.2780      2.00000
    321      -0.2659      2.00000
    322      -0.2463      2.00000
    323      -0.2348      2.00000
    324      -0.2237      2.00000
    325      -0.2126      2.00000
    326      -0.2073      2.00000
    327      -0.1808      2.00000
    328      -0.1682      2.00000
    329      -0.1406      2.00000
    330      -0.1293      2.00000
    331      -0.1241      2.00000
    332      -0.1156      2.00000
    333      -0.0891      2.00000
    334      -0.0665      2.00000
    335      -0.0559      2.00000
    336      -0.0143      2.00000
    337       0.0067      2.00000
    338       0.0116      2.00000
    339       0.0283      2.00000
    340       0.0466      2.00000
    341       0.0740      2.00000
    342       0.0830      2.00000
    343       0.0883      2.00000
    344       0.1235      2.00000
    345       0.1572      2.00000
    346       0.1697      2.00000
    347       0.1984      2.00000
    348       0.2146      2.00000
    349       0.2227      2.00000
    350       0.2450      2.00000
    351       0.2514      2.00000
    352       0.2795      2.00000
    353       0.3043      2.00000
    354       0.3360      2.00000
    355       0.3493      2.00000
    356       0.3837      2.00000
    357       0.4077      2.00000
    358       0.4243      2.00000
    359       0.4535      2.00000
    360       0.4768      2.00000
    361       0.4925      2.00000
    362       0.5257      2.00000
    363       0.5506      2.00000
    364       0.5551      2.00000
    365       0.6511      2.00000
    366       0.6605      2.00000
    367       0.6793      2.00000
    368       0.7068      2.00000
    369       0.7227      2.00000
    370       0.8178      2.00000
    371       0.8421      2.00000
    372       0.8667      2.00000
    373       0.9134      2.00000
    374       0.9236      2.00000
    375       0.9583      2.00000
    376       0.9998      2.00000
    377       1.0200      2.00000
    378       1.0451      2.00000
    379       1.0486      2.00000
    380       1.0788      2.00000
    381       1.0892      2.00000
    382       1.1031      2.00000
    383       1.1492      2.00000
    384       1.1736      2.00000
    385       1.1985      2.00000
    386       1.2117      2.00000
    387       1.2261      2.00000
    388       1.2443      2.00000
    389       1.2497      2.00000
    390       1.2586      2.00000
    391       1.2726      2.00000
    392       1.2837      2.00000
    393       1.2956      2.00000
    394       1.3287      2.00000
    395       1.3416      2.00000
    396       1.3469      2.00000
    397       1.3729      2.00000
    398       1.3953      2.00000
    399       1.3960      2.00000
    400       1.4070      2.00000
    401       1.4178      2.00000
    402       1.4313      2.00000
    403       1.4335      2.00000
    404       1.4651      2.00000
    405       1.4721      2.00000
    406       1.4797      2.00000
    407       1.5097      2.00000
    408       1.5144      2.00000
    409       1.5234      2.00000
    410       1.5340      2.00000
    411       1.5567      2.00000
    412       1.5728      2.00000
    413       1.5969      2.00000
    414       1.6093      2.00000
    415       1.6153      2.00000
    416       1.6245      2.00000
    417       1.6459      2.00000
    418       1.6631      2.00000
    419       1.6924      2.00000
    420       1.7010      2.00000
    421       1.7132      2.00000
    422       1.7359      2.00000
    423       1.7660      2.00000
    424       1.7810      2.00000
    425       1.8046      2.00000
    426       1.8196      2.00000
    427       1.8380      2.00000
    428       1.8727      2.00000
    429       1.9340      2.00000
    430       1.9680      2.00000
    431       1.9911      2.00000
    432       2.0445      2.00000
    433       7.2101      0.00000
    434       7.9291      0.00000
    435       7.9925      0.00000
    436       8.0606      0.00000
    437       8.1026      0.00000
    438       8.1366      0.00000
    439       8.2712      0.00000
    440       8.3366      0.00000
    441       8.3980      0.00000
    442       8.4718      0.00000
    443       8.4929      0.00000
    444       8.5168      0.00000
    445       8.5671      0.00000
    446       8.6022      0.00000
    447       8.6075      0.00000
    448       8.6320      0.00000
    449       8.6644      0.00000
    450       8.6929      0.00000
    451       8.7116      0.00000
    452       8.7427      0.00000
    453       8.7651      0.00000
    454       8.8040      0.00000
    455       8.8239      0.00000
    456       8.8474      0.00000
    457       8.8553      0.00000
    458       8.8805      0.00000
    459       8.8982      0.00000
    460       8.9460      0.00000
    461       8.9612      0.00000
    462       8.9767      0.00000
    463       8.9972      0.00000
    464       9.0167      0.00000
    465       9.0314      0.00000
    466       9.0457      0.00000
    467       9.0541      0.00000
    468       9.0934      0.00000
    469       9.1081      0.00000
    470       9.1376      0.00000
    471       9.1462      0.00000
    472       9.1614      0.00000
    473       9.1884      0.00000
    474       9.1946      0.00000
    475       9.2177      0.00000
    476       9.2246      0.00000
    477       9.2321      0.00000
    478       9.2400      0.00000
    479       9.2514      0.00000
    480       9.2652      0.00000
    481       9.2957      0.00000
    482       9.3045      0.00000
    483       9.3316      0.00000
    484       9.3448      0.00000
    485       9.3606      0.00000
    486       9.3663      0.00000
    487       9.3699      0.00000
    488       9.3944      0.00000
    489       9.4020      0.00000
    490       9.4102      0.00000
    491       9.4254      0.00000
    492       9.4332      0.00000
    493       9.4664      0.00000
    494       9.4748      0.00000
    495       9.4996      0.00000
    496       9.5224      0.00000
    497       9.5404      0.00000
    498       9.5448      0.00000
    499       9.5682      0.00000
    500       9.5743      0.00000
    501       9.5861      0.00000
    502       9.5980      0.00000
    503       9.5999      0.00000
    504       9.6145      0.00000
    505       9.6287      0.00000
    506       9.6486      0.00000
    507       9.6538      0.00000
    508       9.6661      0.00000
    509       9.6864      0.00000
    510       9.7000      0.00000
    511       9.7052      0.00000
    512       9.7160      0.00000
    513       9.7233      0.00000
    514       9.7416      0.00000
    515       9.7590      0.00000
    516       9.7818      0.00000
    517       9.8022      0.00000
    518       9.8100      0.00000
    519       9.8277      0.00000
    520       9.8516      0.00000
    521       9.8658      0.00000
    522       9.8736      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.231  -0.035  -0.027 -12.146   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.037  -0.096 -12.202
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16949.74461-16758.06509-15824.03403     8.73234    -2.99593   -53.56517
  Hartree  5565.73491  5662.82102  6098.74551     5.51880     4.32844   -25.64112
  E(xc)   -4054.08988 -4053.39409 -4049.04271     0.14263    -0.24982    -0.11729
  Local   -1896.02795 -2169.16901 -3466.67348   -10.04779    -8.50085    73.40304
  n-local -2183.60987 -2183.02960 -2199.98039     0.39475     0.96567    -0.75854
  augment  1164.21799  1163.43766  1164.52739    -0.35173     0.29772     0.49842
  Kinetic 15141.23098 15123.73300 15063.64491    -7.38305     5.04574     6.00972
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.38495   -49.76262   -48.90931    -2.99406    -1.10903    -0.17095
  in kB     -47.31434   -48.66152   -47.82709    -2.92781    -1.08449    -0.16717
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.368E+01 0.101E+03   -.113E+03 0.597E+01 -.127E+03   0.178E+02 -.966E+01 0.266E+02   -.103E-04 -.954E-04 -.481E-03
   0.970E+02 0.464E+01 0.980E+02   -.117E+03 0.334E+01 -.125E+03   0.201E+02 -.798E+01 0.265E+02   -.626E-03 -.511E-03 0.585E-03
   0.107E+03 0.857E+01 0.907E+02   -.125E+03 0.156E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.454E-03 -.636E-04 -.107E-03
   -.887E+02 0.436E+01 -.978E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   0.162E-03 0.180E-03 0.232E-04
   -.113E+03 0.399E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.906E+01 -.274E+02   0.907E-04 0.355E-03 0.388E-03
   -.898E+02 -.123E+01 -.993E+02   0.107E+03 -.934E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   -.840E-04 0.124E-03 -.552E-03
   -.503E+02 0.788E+02 0.101E+03   0.512E+02 -.987E+02 -.127E+03   -.888E+00 0.199E+02 0.265E+02   0.616E-04 0.488E-04 -.494E-03
   -.548E+02 0.760E+02 0.993E+02   0.584E+02 -.966E+02 -.126E+03   -.365E+01 0.206E+02 0.271E+02   0.433E-03 0.264E-03 0.708E-03
   -.635E+02 0.898E+02 0.846E+02   0.639E+02 -.110E+03 -.110E+03   -.353E+00 0.202E+02 0.250E+02   0.543E-03 -.201E-03 -.154E-03
   0.400E+02 -.737E+02 -.100E+03   -.388E+02 0.933E+02 0.127E+03   -.116E+01 -.196E+02 -.266E+02   0.171E-03 0.144E-03 0.154E-03
   0.679E+02 -.888E+02 -.104E+03   -.708E+02 0.109E+03 0.132E+03   0.290E+01 -.206E+02 -.275E+02   0.780E-04 0.705E-03 0.402E-03
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.474E+00 -.197E+02 -.275E+02   0.290E-04 0.109E-03 -.338E-03
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.983E+01 0.269E+02   0.217E-03 0.271E-03 -.425E-03
   -.355E+02 -.835E+02 0.987E+02   0.522E+02 0.926E+02 -.127E+03   -.167E+02 -.910E+01 0.279E+02   0.489E-03 0.536E-03 0.309E-03
   -.436E+02 -.932E+02 0.105E+03   0.604E+02 0.102E+03 -.131E+03   -.168E+02 -.847E+01 0.264E+02   0.482E-03 0.675E-03 0.582E-03
   0.407E+02 0.689E+02 -.104E+03   -.578E+02 -.764E+02 0.132E+03   0.170E+02 0.750E+01 -.272E+02   -.133E-03 -.234E-03 0.255E-03
   0.556E+02 0.699E+02 -.102E+03   -.738E+02 -.769E+02 0.131E+03   0.182E+02 0.714E+01 -.286E+02   -.458E-03 -.175E-02 -.204E-03
   0.413E+02 0.763E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.867E+01 -.279E+02   -.348E-04 -.153E-03 -.595E-03
   -.914E+02 -.522E+01 0.101E+03   0.109E+03 -.403E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.223E-03 0.239E-03 -.359E-03
   -.100E+03 -.771E+00 0.980E+02   0.116E+03 -.874E+01 -.127E+03   -.163E+02 0.951E+01 0.288E+02   0.143E-03 0.342E-03 0.869E-03
   -.912E+02 -.674E+00 0.104E+03   0.108E+03 -.896E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   0.261E-03 0.851E-04 -.325E-03
   0.856E+02 0.879E+00 -.102E+03   -.102E+03 0.965E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.715E-04 -.110E-03 -.488E-03
   0.892E+02 0.216E+01 -.914E+02   -.104E+03 0.850E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.609E-03 -.174E-03 0.143E-02
   0.848E+02 0.615E+01 -.100E+03   -.101E+03 0.371E+01 0.128E+03   0.163E+02 -.986E+01 -.281E+02   -.384E-03 0.953E-04 -.247E-03
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.982E+02 -.127E+03   0.334E-01 -.199E+02 0.272E+02   -.491E-04 0.195E-03 -.618E-03
   0.579E+02 -.822E+02 0.995E+02   -.579E+02 0.102E+03 -.128E+03   -.224E-01 -.196E+02 0.283E+02   0.703E-04 0.501E-03 0.855E-03
   0.494E+02 -.789E+02 0.104E+03   -.492E+02 0.985E+02 -.131E+03   -.145E+00 -.196E+02 0.266E+02   -.141E-03 0.187E-03 -.313E-03
   -.447E+02 0.753E+02 -.101E+03   0.433E+02 -.947E+02 0.128E+03   0.140E+01 0.194E+02 -.272E+02   0.364E-04 0.120E-03 -.623E-03
   -.494E+02 0.811E+02 -.849E+02   0.463E+02 -.101E+03 0.110E+03   0.311E+01 0.195E+02 -.255E+02   0.371E-03 0.423E-03 0.907E-03
   -.503E+02 0.768E+02 -.990E+02   0.498E+02 -.968E+02 0.127E+03   0.579E+00 0.200E+02 -.281E+02   0.244E-03 0.361E-04 -.631E-03
   0.432E+02 0.842E+02 0.100E+03   -.601E+02 -.962E+02 -.127E+03   0.170E+02 0.120E+02 0.268E+02   0.999E-04 0.306E-04 -.266E-04
   0.521E+02 0.609E+02 0.108E+03   -.674E+02 -.705E+02 -.134E+03   0.153E+02 0.952E+01 0.261E+02   -.331E-03 -.510E-03 0.751E-03
   0.464E+02 0.810E+02 0.997E+02   -.637E+02 -.913E+02 -.126E+03   0.173E+02 0.103E+02 0.258E+02   0.607E-04 -.841E-04 -.425E-03
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.933E+01 -.269E+02   0.263E-03 0.983E-04 -.400E-03
   -.498E+02 -.798E+02 -.104E+03   0.679E+02 0.889E+02 0.130E+03   -.182E+02 -.917E+01 -.254E+02   0.645E-03 0.752E-03 0.733E-03
   -.411E+02 -.843E+02 -.974E+02   0.585E+02 0.956E+02 0.125E+03   -.175E+02 -.113E+02 -.276E+02   0.243E-03 -.866E-04 0.236E-03
   -.648E+02 -.237E+02 -.152E+01   0.905E+02 0.428E+02 0.191E+01   -.258E+02 -.192E+02 -.389E+00   -.414E-04 0.122E-03 -.574E-03
   -.733E+02 -.268E+02 -.115E+02   0.992E+02 0.459E+02 0.130E+02   -.259E+02 -.191E+02 -.148E+01   -.131E-03 0.178E-03 0.809E-03
   -.638E+02 -.250E+02 0.141E+00   0.898E+02 0.440E+02 0.303E+00   -.260E+02 -.190E+02 -.432E+00   -.975E-05 -.255E-03 -.339E-03
   0.614E+02 0.242E+02 0.248E+01   -.873E+02 -.431E+02 -.301E+01   0.258E+02 0.189E+02 0.534E+00   0.333E-03 0.321E-03 -.297E-03
   0.750E+02 0.198E+02 0.119E+00   -.988E+02 -.414E+02 -.500E+00   0.237E+02 0.216E+02 0.373E+00   0.404E-03 0.553E-03 0.634E-03
   0.647E+02 0.229E+02 0.386E+01   -.904E+02 -.420E+02 -.390E+01   0.257E+02 0.191E+02 0.407E-01   0.120E-03 0.151E-03 -.314E-03
   0.524E+02 -.412E+02 -.148E+01   -.819E+02 0.539E+02 0.166E+01   0.295E+02 -.127E+02 -.183E+00   0.110E-03 0.603E-04 -.528E-03
   0.530E+02 -.367E+02 -.664E+01   -.823E+02 0.506E+02 0.640E+01   0.294E+02 -.138E+02 0.237E+00   -.633E-04 0.212E-03 0.458E-03
   0.505E+02 -.507E+02 0.307E+01   -.798E+02 0.636E+02 -.255E+01   0.293E+02 -.129E+02 -.515E+00   0.703E-04 0.164E-03 0.171E-03
   -.523E+02 0.468E+02 0.206E+01   0.816E+02 -.595E+02 -.242E+01   -.293E+02 0.127E+02 0.362E+00   0.971E-07 -.169E-03 -.234E-03
   -.607E+02 0.194E+02 0.404E+01   0.915E+02 -.307E+02 -.443E+01   -.308E+02 0.113E+02 0.403E+00   -.704E-03 -.713E-03 0.472E-03
   -.522E+02 0.425E+02 0.337E+01   0.817E+02 -.553E+02 -.340E+01   -.294E+02 0.128E+02 0.322E-01   -.302E-04 -.137E-04 -.451E-03
   0.115E+02 0.664E+02 0.451E+01   -.771E+01 -.983E+02 -.489E+01   -.375E+01 0.318E+02 0.379E+00   -.165E-03 0.128E-03 -.442E-03
   0.105E+02 0.701E+02 0.274E+01   -.584E+01 -.102E+03 -.345E+01   -.462E+01 0.317E+02 0.705E+00   -.563E-03 0.357E-04 0.842E-03
   0.945E+01 0.707E+02 0.111E+02   -.565E+01 -.103E+03 -.116E+02   -.380E+01 0.320E+02 0.544E+00   -.349E-03 0.383E-03 -.385E-04
   -.917E+01 -.697E+02 -.801E+01   0.572E+01 0.102E+03 0.883E+01   0.345E+01 -.321E+02 -.821E+00   0.520E-04 0.248E-03 -.282E-03
   0.134E+02 -.570E+02 -.502E+01   -.207E+02 0.882E+02 0.524E+01   0.734E+01 -.312E+02 -.228E+00   0.157E-04 0.861E-04 0.630E-03
   -.110E+02 -.659E+02 -.249E+01   0.721E+01 0.978E+02 0.316E+01   0.374E+01 -.318E+02 -.660E+00   -.448E-04 0.110E-03 -.432E-03
   -.860E+02 0.133E+02 0.585E+01   0.114E+03 0.150E+01 -.688E+01   -.285E+02 -.148E+02 0.102E+01   0.901E-04 0.105E-03 -.432E-03
   -.835E+02 0.660E+01 0.185E+02   0.111E+03 0.899E+01 -.218E+02   -.280E+02 -.156E+02 0.334E+01   -.206E-03 -.697E-04 0.366E-03
   -.872E+02 0.174E+02 0.523E+01   0.116E+03 -.243E+01 -.582E+01   -.285E+02 -.150E+02 0.584E+00   0.922E-05 0.114E-03 0.373E-04
   0.861E+02 -.135E+02 -.428E+01   -.115E+03 -.124E+01 0.414E+01   0.287E+02 0.147E+02 0.137E+00   0.178E-04 0.210E-03 -.274E-03
   0.657E+02 0.104E+02 -.199E+02   -.919E+02 -.271E+02 0.220E+02   0.262E+02 0.167E+02 -.209E+01   -.667E-03 0.248E-03 0.350E-03
   0.852E+02 -.121E+02 0.315E+01   -.114E+03 -.278E+01 -.328E+01   0.285E+02 0.148E+02 0.134E+00   -.375E-04 0.143E-03 -.470E-03
   0.319E+02 -.809E+02 0.551E+01   -.590E+02 0.982E+02 -.652E+01   0.270E+02 -.172E+02 0.101E+01   0.159E-03 0.110E-03 -.476E-03
   0.309E+02 -.776E+02 0.575E+01   -.581E+02 0.947E+02 -.835E+01   0.272E+02 -.171E+02 0.260E+01   0.351E-03 0.433E-03 0.382E-03
   0.321E+02 -.871E+02 0.523E+01   -.594E+02 0.105E+03 -.581E+01   0.273E+02 -.175E+02 0.585E+00   0.325E-03 0.815E-04 -.275E-03
   -.332E+02 0.827E+02 -.245E+01   0.603E+02 -.100E+03 0.204E+01   -.271E+02 0.175E+02 0.408E+00   0.671E-04 0.208E-04 -.290E-03
   -.552E+02 0.517E+02 -.218E+01   0.833E+02 -.652E+02 0.306E+01   -.281E+02 0.135E+02 -.891E+00   -.773E-04 -.314E-04 0.571E-03
   -.320E+02 0.798E+02 0.150E+01   0.591E+02 -.971E+02 -.146E+01   -.271E+02 0.172E+02 -.366E-01   0.644E-04 0.181E-04 -.279E-03
   0.550E+02 0.674E+02 -.230E+01   -.564E+02 -.995E+02 0.233E+01   0.140E+01 0.320E+02 -.320E-01   0.116E-03 0.112E-03 -.575E-03
   0.655E+02 0.697E+02 -.104E+02   -.681E+02 -.102E+03 0.108E+02   0.261E+01 0.322E+02 -.394E+00   -.592E-04 0.429E-03 0.812E-03
   0.546E+02 0.641E+02 -.700E+01   -.560E+02 -.961E+02 0.868E+01   0.134E+01 0.320E+02 -.167E+01   -.182E-03 -.190E-03 -.263E-03
   -.516E+02 -.672E+02 0.974E+01   0.529E+02 0.991E+02 -.119E+02   -.134E+01 -.320E+02 0.211E+01   0.459E-05 -.233E-04 -.535E-04
   -.418E+02 -.677E+02 0.206E+02   0.421E+02 0.996E+02 -.251E+02   -.211E+00 -.319E+02 0.448E+01   -.503E-03 -.104E-02 0.109E-02
   -.546E+02 -.687E+02 0.100E+02   0.560E+02 0.101E+03 -.111E+02   -.141E+01 -.321E+02 0.112E+01   0.342E-05 0.402E-04 -.258E-03
   -.108E+00 0.216E+00 0.312E+02   0.304E+00 0.231E+00 -.641E+02   -.198E+00 -.449E+00 0.329E+02   0.109E-03 -.851E-04 -.423E-03
   -.572E+01 -.864E+01 0.183E+02   0.910E+01 0.163E+02 -.501E+02   -.340E+01 -.773E+01 0.320E+02   0.254E-03 -.359E-03 0.141E-02
   0.216E+01 0.309E+01 0.516E+02   -.202E+01 -.252E+01 -.844E+02   -.130E+00 -.567E+00 0.328E+02   0.188E-03 0.112E-03 -.429E-03
   -.563E+00 -.505E+00 0.285E+02   0.114E+01 0.168E+01 -.613E+02   -.581E+00 -.117E+01 0.328E+02   0.215E-03 -.139E-04 -.561E-04
   0.402E+02 0.921E+02 -.581E+00   -.516E+02 -.123E+03 -.196E+02   0.114E+02 0.311E+02 0.202E+02   0.325E-03 -.490E-03 0.584E-03
   0.329E+00 0.869E-01 0.352E+02   -.264E+00 0.348E+00 -.681E+02   -.658E-01 -.436E+00 0.329E+02   0.126E-03 -.671E-05 -.417E-03
   0.106E+03 0.459E+02 0.467E+01   -.104E+03 -.467E+02 -.457E+01   -.190E+01 0.818E+00 -.103E+00   -.130E-03 -.341E-03 -.955E-03
   0.992E+02 0.344E+02 -.227E+02   -.973E+02 -.353E+02 0.216E+02   -.189E+01 0.926E+00 0.108E+01   -.580E-03 -.488E-03 0.104E-02
   0.115E+03 0.518E+02 0.214E+02   -.113E+03 -.526E+02 -.205E+02   -.186E+01 0.768E+00 -.891E+00   -.266E-03 -.597E-03 -.488E-03
   -.108E+03 -.485E+02 -.440E+01   0.106E+03 0.493E+02 0.394E+01   0.199E+01 -.755E+00 0.466E+00   0.223E-03 0.133E-03 -.497E-03
   -.117E+03 -.759E+02 -.103E+02   0.114E+03 0.748E+02 0.103E+02   0.295E+01 0.115E+01 0.284E-01   0.124E-02 0.992E-03 0.617E-03
   -.107E+03 -.463E+02 0.181E+02   0.105E+03 0.471E+02 -.176E+02   0.201E+01 -.785E+00 -.562E+00   0.170E-03 0.653E-04 -.646E-03
   -.967E+02 0.693E+02 0.541E+01   0.963E+02 -.672E+02 -.536E+01   0.345E+00 -.208E+01 -.456E-01   0.944E-04 0.760E-04 -.716E-03
   -.936E+02 0.642E+02 -.184E+02   0.934E+02 -.624E+02 0.173E+02   0.200E+00 -.177E+01 0.107E+01   0.486E-03 -.410E-04 0.781E-03
   -.986E+02 0.797E+02 0.291E+02   0.985E+02 -.776E+02 -.283E+02   0.119E+00 -.206E+01 -.808E+00   0.485E-03 0.281E-03 -.892E-04
   0.910E+02 -.710E+02 -.128E+01   -.907E+02 0.689E+02 0.110E+01   -.287E+00 0.212E+01 0.183E+00   -.407E-03 -.176E-03 -.355E-03
   0.109E+03 -.362E+02 -.643E+01   -.107E+03 0.344E+02 0.661E+01   -.232E+01 0.182E+01 -.180E+00   -.110E-02 0.385E-04 0.666E-03
   0.953E+02 -.698E+02 0.135E+02   -.950E+02 0.677E+02 -.129E+02   -.315E+00 0.212E+01 -.522E+00   -.241E-03 -.699E-04 -.684E-03
   -.113E+02 -.118E+03 0.646E+01   0.970E+01 0.117E+03 -.633E+01   0.163E+01 0.135E+01 -.123E+00   -.329E-04 0.642E-04 -.619E-03
   -.909E+01 -.115E+03 -.173E+02   0.767E+01 0.114E+03 0.166E+02   0.142E+01 0.145E+01 0.682E+00   -.297E-03 0.124E-03 0.107E-02
   -.762E+01 -.121E+03 0.358E+02   0.599E+01 0.120E+03 -.348E+02   0.164E+01 0.122E+01 -.102E+01   0.118E-06 0.586E-03 -.391E-03
   0.137E+02 0.112E+03 -.503E+01   -.120E+02 -.111E+03 0.462E+01   -.166E+01 -.129E+01 0.404E+00   0.468E-04 -.618E-04 -.251E-03
   -.483E+02 0.107E+03 -.723E+01   0.472E+02 -.105E+03 0.712E+01   0.115E+01 -.271E+01 0.100E+00   0.686E-03 -.330E-03 0.112E-02
   0.115E+02 0.117E+03 0.130E+02   -.990E+01 -.116E+03 -.125E+02   -.163E+01 -.131E+01 -.473E+00   0.146E-03 -.812E-04 -.421E-03
   0.557E+01 0.632E+01 -.704E+02   -.537E+01 -.622E+01 0.699E+02   -.200E+00 -.100E+00 0.494E+00   -.447E-03 -.377E-03 0.306E-03
   -.988E+01 -.998E+01 -.301E+02   0.955E+01 0.969E+01 0.311E+02   0.333E+00 0.270E+00 -.986E+00   -.526E-03 -.511E-03 0.352E-03
   0.269E+01 -.813E-01 -.449E+02   -.262E+01 0.733E-01 0.453E+02   -.670E-01 0.250E-02 -.414E+00   -.216E-03 -.245E-03 -.672E-03
   0.943E-01 0.127E+02 0.363E+02   0.318E-01 -.124E+02 -.371E+02   -.122E+00 -.275E+00 0.789E+00   0.314E-03 -.289E-03 -.986E-05
   0.231E+01 -.673E+01 0.668E+02   -.265E+01 0.682E+01 -.659E+02   0.342E+00 -.885E-01 -.935E+00   0.523E-04 -.422E-03 0.508E-03
   -.149E+01 -.487E+00 0.589E+02   0.147E+01 0.493E+00 -.588E+02   0.134E-01 -.640E-02 -.150E+00   0.952E-04 -.112E-03 -.625E-03
   0.423E+01 0.120E-01 -.602E+02   -.411E+01 -.333E-01 0.600E+02   -.123E+00 0.168E-01 0.183E+00   0.804E-04 -.208E-03 -.775E-03
   0.100E+02 -.170E+02 -.653E+02   -.102E+02 0.168E+02 0.645E+02   0.233E+00 0.234E+00 0.780E+00   0.151E-03 -.287E-03 0.132E-02
   0.409E+01 -.229E+01 -.373E+02   -.404E+01 0.227E+01 0.382E+02   -.460E-01 0.159E-01 -.844E+00   -.925E-04 -.285E-03 -.363E-03
   -.431E+01 0.418E+01 0.445E+02   0.428E+01 -.413E+01 -.449E+02   0.285E-01 -.521E-01 0.442E+00   -.389E-03 -.155E-03 -.770E-03
   -.624E+01 0.223E+02 0.290E+02   0.637E+01 -.222E+02 -.299E+02   -.129E+00 -.919E-01 0.977E+00   -.945E-03 -.238E-03 0.853E-03
   -.485E+01 -.230E+01 0.709E+02   0.470E+01 0.231E+01 -.704E+02   0.143E+00 -.929E-02 -.533E+00   -.962E-04 -.130E-03 -.237E-03
   0.103E+02 0.413E+02 0.224E+01   -.114E+02 -.406E+02 -.207E+01   0.102E+01 -.742E+00 -.173E+00   0.412E-04 0.114E-03 -.335E-03
   0.120E+02 0.383E+02 0.492E+01   -.131E+02 -.377E+02 -.494E+01   0.102E+01 -.639E+00 0.147E-01   -.474E-03 -.109E-03 0.758E-03
   0.865E+01 0.457E+02 0.282E+01   -.963E+01 -.450E+02 -.236E+01   0.980E+00 -.788E+00 -.481E+00   -.205E-03 0.220E-03 -.456E-04
   -.712E+01 -.429E+02 -.828E+00   0.809E+01 0.421E+02 0.633E+00   -.974E+00 0.833E+00 0.199E+00   0.178E-03 0.349E-03 -.160E-03
   -.185E+02 -.299E+02 -.680E+01   0.203E+02 0.289E+02 0.665E+01   -.185E+01 0.103E+01 0.152E+00   -.205E-03 0.257E-03 0.475E-03
   -.993E+01 -.407E+02 0.345E+01   0.110E+02 0.399E+02 -.303E+01   -.102E+01 0.788E+00 -.425E+00   0.197E-04 0.173E-03 -.470E-03
   -.411E+02 -.130E+02 0.196E+01   0.410E+02 0.117E+02 -.183E+01   0.158E+00 0.127E+01 -.123E+00   0.153E-03 0.159E-03 -.502E-03
   -.426E+02 -.162E+02 0.146E+01   0.424E+02 0.149E+02 -.195E+01   0.245E+00 0.133E+01 0.468E+00   0.226E-03 0.479E-03 0.663E-03
   -.445E+02 -.132E+02 0.102E+01   0.442E+02 0.121E+02 -.358E+00   0.308E+00 0.109E+01 -.677E+00   0.284E-03 -.457E-04 -.475E-03
   0.401E+02 0.135E+02 0.659E-02   -.398E+02 -.122E+02 0.364E-01   -.220E+00 -.125E+01 -.380E-01   0.308E-03 0.254E-03 -.294E-03
   0.466E+02 -.289E+01 -.208E+01   -.466E+02 0.500E+01 0.217E+01   0.389E-01 -.210E+01 -.723E-01   0.219E-03 0.493E-03 0.579E-03
   0.408E+02 0.126E+02 0.305E+01   -.406E+02 -.113E+02 -.270E+01   -.164E+00 -.133E+01 -.350E+00   0.151E-03 0.164E-03 -.213E-03
   0.313E+02 -.283E+02 0.338E+00   -.302E+02 0.289E+02 -.171E+00   -.113E+01 -.522E+00 -.166E+00   0.242E-03 0.226E-03 -.348E-03
   0.325E+02 -.292E+02 -.741E+01   -.317E+02 0.294E+02 0.711E+01   -.784E+00 -.254E+00 0.293E+00   0.350E-03 0.662E-03 0.522E-03
   0.306E+02 -.360E+02 0.414E+01   -.295E+02 0.364E+02 -.347E+01   -.115E+01 -.461E+00 -.689E+00   0.983E-04 0.158E-03 0.248E-03
   -.300E+02 0.280E+02 0.123E+01   0.288E+02 -.285E+02 -.141E+01   0.123E+01 0.573E+00 0.181E+00   0.131E-04 -.752E-05 0.204E-03
   -.175E+02 0.118E+02 0.916E+01   0.173E+02 -.123E+02 -.716E+01   0.216E+00 0.470E+00 -.198E+01   -.473E-03 -.109E-02 0.461E-03
   -.318E+02 0.286E+02 0.358E+01   0.306E+02 -.290E+02 -.314E+01   0.118E+01 0.442E+00 -.443E+00   -.103E-04 0.474E-04 -.371E-03
   0.108E+01 0.206E+01 -.744E+02   -.122E+01 -.231E+01 0.823E+02   0.142E+00 0.251E+00 -.786E+01   0.320E-04 -.109E-04 0.168E-04
   0.330E+00 -.326E+01 -.774E+02   0.154E+00 0.496E+01 0.853E+02   -.492E+00 -.172E+01 -.789E+01   0.397E-04 -.397E-04 -.702E-04
   0.560E-01 0.630E+00 -.749E+02   -.671E-01 -.724E+00 0.828E+02   0.885E-02 0.890E-01 -.784E+01   0.168E-04 -.475E-05 -.764E-04
   0.373E+00 0.887E+00 -.751E+02   -.424E+00 -.984E+00 0.830E+02   0.489E-01 0.956E-01 -.785E+01   0.164E-04 -.257E-04 -.746E-04
   -.829E+01 -.137E+02 0.288E+02   0.998E+01 0.181E+02 -.318E+02   -.168E+01 -.437E+01 0.307E+01   0.549E-05 -.127E-03 0.166E-03
   0.418E+00 0.151E+01 -.732E+02   -.455E+00 -.169E+01 0.810E+02   0.380E-01 0.181E+00 -.783E+01   0.250E-04 0.408E-05 -.668E-04
   0.584E+01 0.133E+02 -.736E+02   -.658E+01 -.150E+02 0.810E+02   0.810E+00 0.178E+01 -.753E+01   0.874E-04 0.217E-04 0.233E-03
 -----------------------------------------------------------------------------------------------
   -.553E+01 -.145E+02 -.138E+03   -.155E-12 -.849E-12 -.142E-13   0.554E+01 0.145E+02 0.138E+03   0.137E-02 0.324E-02 0.200E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83999      0.70370      0.43123        -0.006115     -0.001452     -0.004012
      2.73253      0.63211      7.38264         0.011806      0.005809     -0.003435
      2.84105      0.68035     14.25000        -0.003197     -0.000325      0.002921
      1.89806      7.53234      6.37790        -0.002328     -0.003673      0.000891
      2.08532      7.57085     13.26127         0.009379      0.006946     -0.009262
      1.90201      7.55390     20.20897         0.004760     -0.003760      0.003867
      7.56880      2.12510      0.44591        -0.000589     -0.006089     -0.004864
      7.66699      2.09052      7.39708        -0.010395     -0.002887     -0.008838
      7.48612      2.13184     14.28136         0.004782      0.000555      0.003754
     -2.68805      6.12531      6.36180        -0.009540     -0.003724     -0.000052
     -2.88602      6.21995     13.22697        -0.011666     -0.007714     -0.014607
     -2.72336      6.14124     20.19444        -0.005361     -0.002015      0.000214
      3.94916      5.45562      0.41937        -0.000428     -0.005637     -0.005810
      3.93597      5.36228      7.32300        -0.000283      0.008778     -0.000258
      3.92149      5.33826     14.19505        -0.001272     -0.009132     -0.009485
      0.83409      2.93310      6.41616        -0.002312     -0.001769     -0.002123
      0.79156      2.81969     13.37205         0.008468      0.047434      0.050781
      0.83651      2.90274     20.22949        -0.002167      0.001399      0.005417
      1.92510      7.61150      3.88239        -0.001916     -0.005466     -0.003042
      1.94897      7.55163     10.77523        -0.002397     -0.001490     -0.005711
      1.91807      7.58684     17.70718        -0.008146     -0.000843      0.004609
      2.93111      0.73350      2.93313        -0.001638     -0.002420      0.002112
      3.01231      0.71691      9.87590        -0.005201     -0.000669      0.000272
      2.90683      0.67990     16.75188         0.001963     -0.001560     -0.002160
     -2.71596      6.15628      3.86071        -0.005824     -0.002966      0.003424
     -2.75054      6.16876     10.74349        -0.002900     -0.000343     -0.006674
     -2.73669      6.15006     17.69165        -0.000636     -0.002570      0.002411
      7.46247      2.16553      2.94451        -0.003963     -0.005903      0.005011
      7.35457      2.17687      9.87484         0.007534     -0.019216      0.013240
      7.45228      2.15537     16.77991        -0.007422     -0.013205      0.013975
      0.82871      2.73491      3.91850        -0.006752     -0.005552     -0.013301
      0.76125      2.43606     10.93145        -0.011517     -0.010696      0.003567
      0.81769      2.79990     17.73166         0.000950     -0.006552      0.006599
      3.96615      5.43786      2.92092        -0.001000      0.001535     -0.002354
      3.96651      5.39266      9.83349         0.004559     -0.006189      0.005580
      3.94996      5.47093     16.70597         0.008287      0.016432      0.001683
     -0.83573      4.03831      1.70047         0.000729      0.000453      0.001109
     -0.83152      4.01511      8.69390         0.010431     -0.002487     -0.000237
     -0.86879      4.02738     15.51921        -0.011761     -0.007958      0.011160
      5.63249      4.26082      5.10001        -0.005823     -0.006341      0.000572
      5.67148      4.19071     11.99550         0.006339     -0.012820     -0.006592
      5.61862      4.25565     18.93700        -0.009208     -0.007197     -0.003730
      1.71810      5.53817      1.68122        -0.003012     -0.002466     -0.002100
      1.71727      5.55040      8.59765        -0.005483     -0.008866     -0.000847
      1.70562      5.50356     15.47657         0.004087     -0.000585      0.001948
      3.06503      2.74625      5.14607         0.003193     -0.001720     -0.003398
      3.03480      2.64185     12.07993         0.046577     -0.001580      0.005467
      3.06672      2.74948     18.95298         0.006178     -0.007041      0.001304
     -0.85098      7.00740      1.65652        -0.002012     -0.008509     -0.001325
     -0.81891      6.99831      8.56211        -0.002536     -0.007740     -0.001524
     -0.86311      6.96603     15.45687        -0.008934      0.007455     -0.005581
      5.66868      1.29993      5.17200        -0.003067     -0.007374     -0.001792
      5.66327      1.24266     12.06789        -0.002564     -0.003749     -0.003253
      5.64436      1.28224     18.97310        -0.002731      0.001959      0.003523
      5.03778      1.04561      1.61873         0.000361     -0.002669     -0.003259
      5.00693      1.05896      8.42799         0.010682     -0.004129      0.008849
      5.02758      1.00760     15.44883        -0.005179     -0.005946     -0.008083
     -0.24679      7.26795      5.12007        -0.006105     -0.007418      0.000351
     -0.13026      7.17536     12.12507         0.001123     -0.003168      0.005179
     -0.24428      7.24349     18.94275        -0.002338     -0.002296      0.006246
      6.15782      3.84876      1.62927        -0.005236     -0.000611     -0.001132
      6.16325      3.83905      8.46824        -0.002233     -0.001306      0.007571
      6.12512      3.85385     15.48642        -0.008408     -0.001291      0.001951
     -1.35734      4.42831      5.09507        -0.009974      0.003739      0.001975
     -1.37349      4.54680     12.07214        -0.003796      0.006761     -0.002193
     -1.37196      4.44160     18.93561        -0.007115     -0.000585      0.000318
      3.16249      3.41735      1.66980        -0.001888     -0.007488      0.001611
      3.08936      3.38140      8.62586         0.004855     -0.022404     -0.008503
      3.15016      3.38225     15.54512         0.005549     -0.009910      0.012477
      1.61835      4.86350      5.04176        -0.001412      0.005321     -0.004173
      1.55694      4.69782     11.88204         0.011163      0.045949     -0.030182
      1.62991      4.87502     18.90240         0.001257     -0.004243     -0.004746
      0.01088      0.01121      1.90542        -0.002233     -0.001683      0.001142
      4.73276      8.20767      8.78683        -0.014604     -0.037931      0.188697
      4.76907      8.27751     15.74218         0.000874      0.002484     -0.007531
      0.00196     -0.01108      5.37497        -0.002774     -0.000304     -0.015268
      9.63231      0.21978     12.04703         0.009391      0.009510      0.032736
      0.00493      0.00968     19.16780        -0.001395     -0.001681      0.004582
      1.20337      2.08075      1.67362        -0.001332     -0.002641     -0.000940
      1.13348      2.01158      8.53560         0.006244      0.011347     -0.003978
      1.20592      2.05062     15.58005        -0.000179      0.005382     -0.002888
      3.57431      6.19801      5.08929        -0.001404     -0.002506     -0.002678
      3.53001      6.04498     12.01273         0.006797      0.009601     -0.004418
      3.58620      6.20446     18.95044        -0.001241     -0.001775     -0.004018
      7.16954      0.01179      1.66134        -0.002198     -0.003021      0.000440
      7.12092     -0.00423      8.51576         0.012840     -0.002012      0.004254
      7.16795      0.00062     15.53456         0.000112     -0.005047     -0.002812
      2.38602      0.00691      5.09165        -0.001393     -0.002269      0.001036
      2.64934     -0.02211     12.03633        -0.005359      0.000179     -0.001087
      2.39965      0.00105     18.96530        -0.001844     -0.002913     -0.001245
     -3.57453      6.21031      1.65081        -0.002043     -0.002599     -0.000200
     -3.57011      6.18197      8.48785        -0.009874      0.005018      0.006700
      5.96121      6.21317     15.50895         0.003396     -0.000789     -0.003311
     -1.19440      2.06152      5.10831        -0.002367      0.000061     -0.000290
      7.96159      2.29179     12.06537        -0.011026      0.000127     -0.001361
     -1.19311      2.08124     18.97814        -0.000290     -0.001645     -0.000132
      0.02546      5.48857      6.82368        -0.002470     -0.003655     -0.000760
      0.03504      5.42153     13.81947         0.007264     -0.014301      0.000544
      0.01850      5.50729     20.69290        -0.001129     -0.005645     -0.001438
      4.73960      2.83992      6.79065         0.003884     -0.013270     -0.000468
      4.73141      2.77111     13.80522        -0.001964      0.003992     -0.000417
      4.76958      2.78544     20.67006        -0.002221     -0.000111      0.000471
      4.79873      2.74466      3.38531        -0.001957     -0.004657     -0.000530
      4.75496      2.70436     10.24966        -0.000130     -0.000973      0.000076
      4.79302      2.72696     17.26615         0.001046     -0.009688     -0.001210
     -0.01095      5.56136      3.36516        -0.003112     -0.002192     -0.000549
     -0.01040      5.59337     10.26263        -0.001606      0.003014     -0.000485
     -0.01325      5.53081     17.23520        -0.002309      0.002428     -0.002634
      3.68463      0.26537      1.65914        -0.001090     -0.000930      0.001657
      3.67645      0.24922      8.54842        -0.005903      0.000403     -0.004883
      3.67536      0.22600     15.48587        -0.000022     -0.014119     -0.012834
      1.11182      8.03764      5.13405         0.000956      0.000323      0.005294
      1.20233      7.99313     12.06060         0.003557      0.002186      0.004226
      1.10903      8.02371     18.96351         0.001037     -0.010283     -0.008714
      7.50924      3.06632      1.68037        -0.003895      0.001581      0.000566
      7.50518      3.05475      8.59556        -0.003545      0.001544     -0.018524
      7.47074      3.06535     15.52953         0.017959      0.011875     -0.011357
     -2.70340      5.22024      5.09926         0.004249     -0.001553      0.004845
     -2.76349      5.27362     12.00881         0.010899      0.000230      0.011975
     -2.72374      5.22547     18.94384         0.010752      0.003139     -0.006289
      3.16345      4.97985      1.67421        -0.003604      0.000682      0.001053
      3.14082      4.94250      8.59055        -0.004022      0.008845     -0.010164
      3.15091      4.94320     15.49346        -0.010094      0.009549     -0.010868
      1.61795      3.30346      5.12415         0.000269     -0.001553      0.006058
      1.57299      3.15193     12.07790         0.002821      0.026540      0.014040
      1.62375      3.31417     18.95929        -0.010464      0.002839     -0.009531
     -4.79179      8.22907      6.35228         0.000327      0.006203      0.008580
      0.14850      0.45110     12.99867        -0.008085     -0.018386      0.006765
      0.00370     -0.00190     20.14687        -0.002289     -0.004564     -0.002817
      0.00477     -0.00118      2.88373        -0.001480     -0.001992     -0.002146
      0.39490      1.06861     11.52191         0.011374      0.042833      0.017496
      4.76423      8.25514     16.72208         0.001002     -0.000624     -0.014193
      4.63014      7.98107      9.73480         0.066662      0.138589     -0.163568
 -----------------------------------------------------------------------------------
    total drift:                                0.006978     -0.004174     -0.013152


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71943827 eV

  energy  without entropy=     -941.71943827  energy(sigma->0) =     -941.71943827
 
 d Force = 0.3484934E-01[ 0.254E-01, 0.443E-01]  d Energy = 0.3646375E-01-0.161E-02
 d Force =-0.6313098E+01[-0.604E+01,-0.658E+01]  d Ewald  =-0.6303577E+01-0.952E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.38495     -2.99406     -0.17095
     -2.99406    -49.76262     -1.10903
     -0.17095     -1.10903    -48.90931
  FORCES: max atom, RMS     0.224511    0.029527
  FORCE total and by dimension    0.340517    0.188697
  Stress total and by dimension   85.029343   49.762620
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.559E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9731
 eigenvalue spectrum of G is  0.9923  6.9538


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61475.88 KBytes
  max/ min on nodes  :       5764.02       4786.30

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   16.51: real time   16.58


----------------------------------------- Iteration   84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3071400E-01  (-0.8547517E+00)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8756410 magnetization 

 Broyden mixing:
  rms(total) = 0.66395E-01    rms(broyden)= 0.65994E-01
  rms(prec ) = 0.67715E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.85725810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06959059
  PAW double counting   =    101811.23970810  -101807.47093145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.57525933
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.68872359 eV

  energy without entropy =     -941.68872359  energy(sigma->0) =     -941.68872359


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1956853E-01  (-0.2229852E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8768499 magnetization 

 Broyden mixing:
  rms(total) = 0.31709E-01    rms(broyden)= 0.31633E-01
  rms(prec ) = 0.32945E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9830
  0.9830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.39862383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03828723
  PAW double counting   =    101783.31700282  -101779.56655846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.00382648
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70829212 eV

  energy without entropy =     -941.70829212  energy(sigma->0) =     -941.70829212


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5059
 total energy-change (2. order) : 0.1359784E-02  (-0.6003255E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8752407 magnetization 

 Broyden mixing:
  rms(total) = 0.19420E-01    rms(broyden)= 0.19410E-01
  rms(prec ) = 0.20208E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6590
  1.0201  2.2979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.51211393
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.04912844
  PAW double counting   =    101776.55737855  -101772.80813623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.89861576
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70693233 eV

  energy without entropy =     -941.70693233  energy(sigma->0) =     -941.70693233


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4276
 total energy-change (2. order) : 0.1178313E-03  (-0.4401780E-03)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8729390 magnetization 

 Broyden mixing:
  rms(total) = 0.62115E-02    rms(broyden)= 0.62040E-02
  rms(prec ) = 0.65843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4113
  2.2843  0.9748  0.9748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.55997797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05721921
  PAW double counting   =    101765.32980002  -101761.57136102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.86792134
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70681450 eV

  energy without entropy =     -941.70681450  energy(sigma->0) =     -941.70681450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.49

 eigenvalue-minimisations  :  6152
 total energy-change (2. order) : 0.1273869E-03  (-0.3137750E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8730614 magnetization 

 Broyden mixing:
  rms(total) = 0.24865E-02    rms(broyden)= 0.24855E-02
  rms(prec ) = 0.26125E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4068
  2.3813  1.1781  1.1781  0.8896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.48990831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05187841
  PAW double counting   =    101763.92819060  -101760.16571218
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.93656223
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70668711 eV

  energy without entropy =     -941.70668711  energy(sigma->0) =     -941.70668711


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6489
 total energy-change (2. order) :-0.3812485E-05  (-0.1464971E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8732795 magnetization 

 Broyden mixing:
  rms(total) = 0.12189E-02    rms(broyden)= 0.12174E-02
  rms(prec ) = 0.12930E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4473
  2.5127  1.0490  1.0490  1.3128  1.3128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.46176352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.04947395
  PAW double counting   =    101762.24900114  -101758.48110505
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.96772405
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70669093 eV

  energy without entropy =     -941.70669093  energy(sigma->0) =     -941.70669093


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.12
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6145
 total energy-change (2. order) :-0.1651773E-05  (-0.5291846E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8730572 magnetization 

 Broyden mixing:
  rms(total) = 0.84678E-03    rms(broyden)= 0.84637E-03
  rms(prec ) = 0.90049E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4255
  2.6067  1.9526  1.0327  1.0327  0.9641  0.9641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.48893706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05145592
  PAW double counting   =    101762.06795934  -101758.29703609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94556130
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70669258 eV

  energy without entropy =     -941.70669258  energy(sigma->0) =     -941.70669258


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  5322
 total energy-change (2. order) : 0.1746957E-06  (-0.1373386E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8730408 magnetization 

 Broyden mixing:
  rms(total) = 0.23641E-03    rms(broyden)= 0.23626E-03
  rms(prec ) = 0.25338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3845
  2.6005  2.0886  1.0405  1.0405  1.0051  1.0051  0.9111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.48652496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05116961
  PAW double counting   =    101761.83628790  -101758.06237214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95067941
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70669240 eV

  energy without entropy =     -941.70669240  energy(sigma->0) =     -941.70669240


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   84(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.60
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.96

 eigenvalue-minimisations  :  3068
 total energy-change (2. order) :-0.2441084E-06  (-0.4116608E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8730408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49535.16297387
  -Hartree energ DENC   =    -17323.48260676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05090891
  PAW double counting   =    101761.84737303  -101758.07254834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95524609
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70669265 eV

  energy without entropy =     -941.70669265  energy(sigma->0) =     -941.70669265


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2441       2 -71.5384       3 -71.5866       4 -71.3375       5 -71.8475
       6 -71.2572       7 -71.2333       8 -71.5070       9 -71.6643      10 -71.3314
      11 -71.7719      12 -71.2556      13 -71.2412      14 -71.5231      15 -71.6335
      16 -71.3342      17 -71.8373      18 -71.2659      19 -71.2866      20 -71.8256
      21 -71.3454      22 -71.2122      23 -71.5912      24 -71.4725      25 -71.3149
      26 -71.7817      27 -71.3288      28 -71.2087      29 -71.6532      30 -71.4999
      31 -71.2866      32 -72.2195      33 -71.3630      34 -71.2083      35 -71.5986
      36 -71.4797      37 -71.4477      38 -71.7894      39 -71.7740      40 -71.5594
      41 -72.0999      42 -71.5417      43 -71.4432      44 -71.7377      45 -71.7890
      46 -71.5729      47 -72.0623      48 -71.5503      49 -71.4549      50 -71.7737
      51 -71.7422      52 -71.5389      53 -72.1545      54 -71.5435      55 -71.4385
      56 -71.7577      57 -71.7331      58 -71.5026      59 -72.1796      60 -71.5050
      61 -71.4295      62 -71.7600      63 -71.7443      64 -71.5169      65 -72.1210
      66 -71.5062      67 -71.4316      68 -71.7289      69 -71.7551      70 -71.5238
      71 -72.1653      72 -71.5155      73 -70.9045      74 -71.2715      75 -71.1945
      76 -70.9924      77 -73.9623      78 -70.9773      79 -44.3049      80 -44.7609
      81 -44.5270      82 -44.4146      83 -45.2923      84 -44.4140      85 -44.3076
      86 -44.5795      87 -44.5978      88 -44.4061      89 -44.9816      90 -44.3737
      91 -44.3074      92 -44.6102      93 -44.6204      94 -44.4006      95 -45.1251
      96 -44.3749      97 -44.8444      98 -45.0607      99 -44.6440     100 -44.6855
     101 -45.0473     102 -44.5823     103 -44.6741     104 -45.1214     105 -44.7914
     106 -44.5633     107 -44.9765     108 -44.7350     109 -86.2717     110 -86.5951
     111 -86.5669     112 -86.3536     113 -86.9250     114 -86.3482     115 -86.2676
     116 -86.6110     117 -86.5968     118 -86.3623     119 -86.8697     120 -86.3448
     121 -86.2670     122 -86.5862     123 -86.5973     124 -86.3669     125 -87.0164
     126 -86.3578     127 -35.7141     128 -37.8026     129 -35.6845     130 -35.6293
     131 -36.6841     132 -35.8820     133 -36.1589
 
 
 
 E-fermi :   2.2707     XC(G=0): -10.0023     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4076      2.00000
      2     -36.2728      2.00000
      3     -36.2294      2.00000
      4     -36.1822      2.00000
      5     -36.1639      2.00000
      6     -36.1249      2.00000
      7     -36.1025      2.00000
      8     -35.9515      2.00000
      9     -35.9062      2.00000
     10     -35.8772      2.00000
     11     -35.8530      2.00000
     12     -35.8145      2.00000
     13     -35.7826      2.00000
     14     -35.7562      2.00000
     15     -35.7439      2.00000
     16     -35.7382      2.00000
     17     -35.7242      2.00000
     18     -35.7089      2.00000
     19     -35.7008      2.00000
     20     -35.6830      2.00000
     21     -35.6607      2.00000
     22     -35.5392      2.00000
     23     -35.5372      2.00000
     24     -35.5295      2.00000
     25     -35.5237      2.00000
     26     -35.5013      2.00000
     27     -35.4990      2.00000
     28     -35.4336      2.00000
     29     -35.4314      2.00000
     30     -35.4288      2.00000
     31     -18.8401      2.00000
     32     -18.6465      2.00000
     33     -18.5884      2.00000
     34     -18.4479      2.00000
     35     -18.3550      2.00000
     36     -18.3136      2.00000
     37     -18.3097      2.00000
     38     -18.2793      2.00000
     39     -18.2369      2.00000
     40     -18.2230      2.00000
     41     -18.0946      2.00000
     42     -18.0797      2.00000
     43     -18.0440      2.00000
     44     -18.0362      2.00000
     45     -18.0206      2.00000
     46     -18.0152      2.00000
     47     -17.9674      2.00000
     48     -17.8873      2.00000
     49     -17.8836      2.00000
     50     -17.6984      2.00000
     51     -17.6092      2.00000
     52     -17.5647      2.00000
     53     -17.5279      2.00000
     54     -17.5012      2.00000
     55     -17.4494      2.00000
     56     -17.4402      2.00000
     57     -17.4077      2.00000
     58     -17.3676      2.00000
     59     -17.3551      2.00000
     60     -17.3497      2.00000
     61     -17.3088      2.00000
     62     -17.2925      2.00000
     63     -17.2798      2.00000
     64     -17.2656      2.00000
     65     -17.2344      2.00000
     66     -17.2031      2.00000
     67     -17.1961      2.00000
     68     -17.1850      2.00000
     69     -17.1809      2.00000
     70     -17.1745      2.00000
     71     -17.1565      2.00000
     72     -17.1386      2.00000
     73     -17.1088      2.00000
     74     -17.0944      2.00000
     75     -17.0752      2.00000
     76     -17.0595      2.00000
     77     -17.0560      2.00000
     78     -17.0487      2.00000
     79     -17.0481      2.00000
     80     -17.0390      2.00000
     81     -17.0100      2.00000
     82     -17.0023      2.00000
     83     -16.9956      2.00000
     84     -16.9904      2.00000
     85     -16.9756      2.00000
     86     -16.9669      2.00000
     87     -16.9543      2.00000
     88     -16.9489      2.00000
     89     -16.9425      2.00000
     90     -16.9349      2.00000
     91     -16.9084      2.00000
     92     -16.9019      2.00000
     93     -16.8929      2.00000
     94     -16.8860      2.00000
     95     -16.8824      2.00000
     96     -16.8778      2.00000
     97     -16.8655      2.00000
     98     -16.8499      2.00000
     99     -16.8352      2.00000
    100     -16.8292      2.00000
    101     -16.8222      2.00000
    102     -16.8216      2.00000
    103     -16.8186      2.00000
    104     -16.7889      2.00000
    105     -16.7759      2.00000
    106     -16.7694      2.00000
    107     -16.7643      2.00000
    108     -16.7608      2.00000
    109     -16.7559      2.00000
    110     -16.7350      2.00000
    111     -16.7248      2.00000
    112     -16.7078      2.00000
    113     -16.6940      2.00000
    114     -16.6903      2.00000
    115     -16.6877      2.00000
    116     -16.6776      2.00000
    117     -16.6726      2.00000
    118     -16.6678      2.00000
    119     -16.6633      2.00000
    120     -16.6556      2.00000
    121     -16.6387      2.00000
    122     -16.6313      2.00000
    123     -16.6029      2.00000
    124     -16.5984      2.00000
    125     -16.5744      2.00000
    126     -16.5662      2.00000
    127     -16.5582      2.00000
    128     -16.5558      2.00000
    129     -16.5504      2.00000
    130     -16.5414      2.00000
    131     -16.5396      2.00000
    132     -16.4650      2.00000
    133     -16.4604      2.00000
    134     -16.4449      2.00000
    135     -16.4318      2.00000
    136     -16.4280      2.00000
    137     -16.3992      2.00000
    138     -16.3462      2.00000
    139     -16.3413      2.00000
    140     -15.8360      2.00000
    141     -15.7468      2.00000
    142     -15.7263      2.00000
    143     -15.7031      2.00000
    144     -15.5839      2.00000
    145     -15.5416      2.00000
    146     -15.5198      2.00000
    147     -15.4707      2.00000
    148     -15.4164      2.00000
    149     -15.4054      2.00000
    150     -15.3775      2.00000
    151     -15.3740      2.00000
    152     -15.3590      2.00000
    153     -15.3540      2.00000
    154     -15.3526      2.00000
    155     -15.3048      2.00000
    156     -15.2730      2.00000
    157     -15.2673      2.00000
    158     -15.2324      2.00000
    159     -15.2246      2.00000
    160     -15.2071      2.00000
    161     -15.2023      2.00000
    162     -15.1950      2.00000
    163     -15.1829      2.00000
    164     -15.1798      2.00000
    165     -15.1644      2.00000
    166     -15.1561      2.00000
    167     -15.1480      2.00000
    168     -15.1349      2.00000
    169     -15.1284      2.00000
    170     -15.0951      2.00000
    171     -15.0857      2.00000
    172     -15.0719      2.00000
    173     -15.0618      2.00000
    174     -15.0562      2.00000
    175     -15.0267      2.00000
    176     -14.9787      2.00000
    177     -14.9757      2.00000
    178     -14.9670      2.00000
    179     -14.9570      2.00000
    180     -14.9512      2.00000
    181     -14.9476      2.00000
    182     -14.9340      2.00000
    183     -14.9290      2.00000
    184     -14.9273      2.00000
    185     -14.8940      2.00000
    186     -14.8535      2.00000
    187     -14.8506      2.00000
    188     -14.8435      2.00000
    189     -14.8372      2.00000
    190     -14.8361      2.00000
    191     -14.8149      2.00000
    192     -14.7605      2.00000
    193     -14.7557      2.00000
    194     -14.7442      2.00000
    195     -14.7405      2.00000
    196     -14.5650      2.00000
    197     -14.5409      2.00000
    198     -14.4514      2.00000
    199      -6.4821      2.00000
    200      -5.5334      2.00000
    201      -5.2888      2.00000
    202      -5.2225      2.00000
    203      -5.1551      2.00000
    204      -5.1212      2.00000
    205      -4.9773      2.00000
    206      -4.9496      2.00000
    207      -4.9408      2.00000
    208      -4.9244      2.00000
    209      -4.9085      2.00000
    210      -4.8167      2.00000
    211      -4.7377      2.00000
    212      -4.7305      2.00000
    213      -4.6829      2.00000
    214      -4.6726      2.00000
    215      -4.6456      2.00000
    216      -4.5912      2.00000
    217      -4.5897      2.00000
    218      -3.6203      2.00000
    219      -3.3768      2.00000
    220      -3.3238      2.00000
    221      -3.2281      2.00000
    222      -3.1831      2.00000
    223      -3.0921      2.00000
    224      -3.0766      2.00000
    225      -3.0686      2.00000
    226      -3.0422      2.00000
    227      -3.0202      2.00000
    228      -3.0174      2.00000
    229      -2.9768      2.00000
    230      -2.9293      2.00000
    231      -2.9147      2.00000
    232      -2.8933      2.00000
    233      -2.8788      2.00000
    234      -2.8458      2.00000
    235      -2.8389      2.00000
    236      -2.8314      2.00000
    237      -2.8217      2.00000
    238      -2.8150      2.00000
    239      -2.7874      2.00000
    240      -2.7804      2.00000
    241      -2.7582      2.00000
    242      -2.7458      2.00000
    243      -2.7287      2.00000
    244      -2.7106      2.00000
    245      -2.6632      2.00000
    246      -2.6604      2.00000
    247      -2.6397      2.00000
    248      -2.6351      2.00000
    249      -2.6221      2.00000
    250      -2.6134      2.00000
    251      -2.6008      2.00000
    252      -2.5566      2.00000
    253      -2.5482      2.00000
    254      -2.5304      2.00000
    255      -2.5250      2.00000
    256      -2.5208      2.00000
    257      -2.4747      2.00000
    258      -2.4610      2.00000
    259      -2.4441      2.00000
    260      -2.4385      2.00000
    261      -2.3648      2.00000
    262      -2.3557      2.00000
    263      -2.3517      2.00000
    264      -2.3455      2.00000
    265      -2.3339      2.00000
    266      -2.3238      2.00000
    267      -2.2985      2.00000
    268      -2.2955      2.00000
    269      -2.2913      2.00000
    270      -2.2138      2.00000
    271      -2.1971      2.00000
    272      -2.1917      2.00000
    273      -2.1680      2.00000
    274      -2.1664      2.00000
    275      -2.0922      2.00000
    276      -1.9382      2.00000
    277      -1.6343      2.00000
    278      -1.4896      2.00000
    279      -1.3485      2.00000
    280      -1.2774      2.00000
    281      -1.1276      2.00000
    282      -1.0755      2.00000
    283      -1.0406      2.00000
    284      -0.9991      2.00000
    285      -0.9407      2.00000
    286      -0.8954      2.00000
    287      -0.8891      2.00000
    288      -0.8625      2.00000
    289      -0.8405      2.00000
    290      -0.8245      2.00000
    291      -0.7841      2.00000
    292      -0.7490      2.00000
    293      -0.7244      2.00000
    294      -0.7094      2.00000
    295      -0.6975      2.00000
    296      -0.6755      2.00000
    297      -0.6335      2.00000
    298      -0.6204      2.00000
    299      -0.6061      2.00000
    300      -0.5989      2.00000
    301      -0.5812      2.00000
    302      -0.5733      2.00000
    303      -0.5381      2.00000
    304      -0.5220      2.00000
    305      -0.5187      2.00000
    306      -0.5137      2.00000
    307      -0.4553      2.00000
    308      -0.4354      2.00000
    309      -0.4266      2.00000
    310      -0.4172      2.00000
    311      -0.4094      2.00000
    312      -0.4018      2.00000
    313      -0.3963      2.00000
    314      -0.3823      2.00000
    315      -0.3765      2.00000
    316      -0.3575      2.00000
    317      -0.3072      2.00000
    318      -0.2910      2.00000
    319      -0.2800      2.00000
    320      -0.2768      2.00000
    321      -0.2515      2.00000
    322      -0.2475      2.00000
    323      -0.2382      2.00000
    324      -0.2352      2.00000
    325      -0.1816      2.00000
    326      -0.1789      2.00000
    327      -0.1615      2.00000
    328      -0.1293      2.00000
    329      -0.1140      2.00000
    330      -0.1096      2.00000
    331      -0.0993      2.00000
    332      -0.0953      2.00000
    333      -0.0863      2.00000
    334      -0.0801      2.00000
    335      -0.0335      2.00000
    336      -0.0095      2.00000
    337       0.0000      2.00000
    338       0.0103      2.00000
    339       0.0916      2.00000
    340       0.1050      2.00000
    341       0.1103      2.00000
    342       0.1232      2.00000
    343       0.1416      2.00000
    344       0.1561      2.00000
    345       0.1965      2.00000
    346       0.2037      2.00000
    347       0.2176      2.00000
    348       0.2266      2.00000
    349       0.2518      2.00000
    350       0.2582      2.00000
    351       0.2665      2.00000
    352       0.2889      2.00000
    353       0.3028      2.00000
    354       0.3161      2.00000
    355       0.3682      2.00000
    356       0.3748      2.00000
    357       0.3986      2.00000
    358       0.4028      2.00000
    359       0.4157      2.00000
    360       0.4293      2.00000
    361       0.4410      2.00000
    362       0.4452      2.00000
    363       0.5164      2.00000
    364       0.5173      2.00000
    365       0.5684      2.00000
    366       0.6468      2.00000
    367       0.6476      2.00000
    368       0.7325      2.00000
    369       0.7762      2.00000
    370       0.8268      2.00000
    371       0.8595      2.00000
    372       0.8808      2.00000
    373       0.8983      2.00000
    374       0.9253      2.00000
    375       0.9566      2.00000
    376       0.9788      2.00000
    377       0.9957      2.00000
    378       1.0172      2.00000
    379       1.0380      2.00000
    380       1.0747      2.00000
    381       1.1027      2.00000
    382       1.1186      2.00000
    383       1.1334      2.00000
    384       1.1453      2.00000
    385       1.1597      2.00000
    386       1.1626      2.00000
    387       1.2132      2.00000
    388       1.2236      2.00000
    389       1.2345      2.00000
    390       1.2447      2.00000
    391       1.2592      2.00000
    392       1.2706      2.00000
    393       1.2782      2.00000
    394       1.2833      2.00000
    395       1.3288      2.00000
    396       1.3396      2.00000
    397       1.3804      2.00000
    398       1.3942      2.00000
    399       1.4209      2.00000
    400       1.4356      2.00000
    401       1.4429      2.00000
    402       1.4564      2.00000
    403       1.4655      2.00000
    404       1.4716      2.00000
    405       1.4782      2.00000
    406       1.4973      2.00000
    407       1.5025      2.00000
    408       1.5392      2.00000
    409       1.5575      2.00000
    410       1.5606      2.00000
    411       1.5771      2.00000
    412       1.5829      2.00000
    413       1.5985      2.00000
    414       1.6073      2.00000
    415       1.6479      2.00000
    416       1.6492      2.00000
    417       1.6613      2.00000
    418       1.6846      2.00000
    419       1.7125      2.00000
    420       1.7419      2.00000
    421       1.7497      2.00000
    422       1.7825      2.00000
    423       1.8040      2.00000
    424       1.8122      2.00000
    425       1.8326      2.00000
    426       1.8786      2.00000
    427       1.9089      2.00000
    428       1.9136      2.00000
    429       1.9219      2.00000
    430       1.9882      2.00000
    431       1.9902      2.00000
    432       2.0085      2.00000
    433       6.8264      0.00000
    434       7.6162      0.00000
    435       7.7443      0.00000
    436       8.0451      0.00000
    437       8.1394      0.00000
    438       8.1828      0.00000
    439       8.2164      0.00000
    440       8.4024      0.00000
    441       8.4641      0.00000
    442       8.5086      0.00000
    443       8.5359      0.00000
    444       8.5539      0.00000
    445       8.5664      0.00000
    446       8.5689      0.00000
    447       8.6094      0.00000
    448       8.6701      0.00000
    449       8.6806      0.00000
    450       8.7067      0.00000
    451       8.7199      0.00000
    452       8.7449      0.00000
    453       8.7626      0.00000
    454       8.7738      0.00000
    455       8.8397      0.00000
    456       8.8510      0.00000
    457       8.8547      0.00000
    458       8.8716      0.00000
    459       8.9075      0.00000
    460       8.9342      0.00000
    461       8.9389      0.00000
    462       8.9514      0.00000
    463       8.9550      0.00000
    464       8.9784      0.00000
    465       8.9860      0.00000
    466       9.0006      0.00000
    467       9.0398      0.00000
    468       9.0733      0.00000
    469       9.1182      0.00000
    470       9.1256      0.00000
    471       9.1449      0.00000
    472       9.1680      0.00000
    473       9.1817      0.00000
    474       9.2053      0.00000
    475       9.2194      0.00000
    476       9.2284      0.00000
    477       9.2645      0.00000
    478       9.2761      0.00000
    479       9.2882      0.00000
    480       9.3011      0.00000
    481       9.3130      0.00000
    482       9.3165      0.00000
    483       9.3375      0.00000
    484       9.3422      0.00000
    485       9.3672      0.00000
    486       9.3872      0.00000
    487       9.4047      0.00000
    488       9.4313      0.00000
    489       9.4423      0.00000
    490       9.4501      0.00000
    491       9.4638      0.00000
    492       9.4771      0.00000
    493       9.4945      0.00000
    494       9.4987      0.00000
    495       9.5138      0.00000
    496       9.5244      0.00000
    497       9.5365      0.00000
    498       9.5522      0.00000
    499       9.5858      0.00000
    500       9.5940      0.00000
    501       9.6008      0.00000
    502       9.6211      0.00000
    503       9.6278      0.00000
    504       9.6480      0.00000
    505       9.6605      0.00000
    506       9.6726      0.00000
    507       9.6777      0.00000
    508       9.6914      0.00000
    509       9.7097      0.00000
    510       9.7289      0.00000
    511       9.7364      0.00000
    512       9.7493      0.00000
    513       9.7641      0.00000
    514       9.7826      0.00000
    515       9.7969      0.00000
    516       9.8099      0.00000
    517       9.8134      0.00000
    518       9.8394      0.00000
    519       9.8568      0.00000
    520       9.8603      0.00000
    521       9.8729      0.00000
    522       9.8941      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4076      2.00000
      2     -36.2728      2.00000
      3     -36.2294      2.00000
      4     -36.1822      2.00000
      5     -36.1639      2.00000
      6     -36.1249      2.00000
      7     -36.1025      2.00000
      8     -35.9515      2.00000
      9     -35.9062      2.00000
     10     -35.8772      2.00000
     11     -35.8530      2.00000
     12     -35.8145      2.00000
     13     -35.7826      2.00000
     14     -35.7562      2.00000
     15     -35.7439      2.00000
     16     -35.7382      2.00000
     17     -35.7242      2.00000
     18     -35.7089      2.00000
     19     -35.7008      2.00000
     20     -35.6830      2.00000
     21     -35.6607      2.00000
     22     -35.5392      2.00000
     23     -35.5372      2.00000
     24     -35.5295      2.00000
     25     -35.5237      2.00000
     26     -35.5013      2.00000
     27     -35.4990      2.00000
     28     -35.4336      2.00000
     29     -35.4313      2.00000
     30     -35.4288      2.00000
     31     -18.8633      2.00000
     32     -18.6871      2.00000
     33     -18.5436      2.00000
     34     -18.3944      2.00000
     35     -18.3724      2.00000
     36     -18.3307      2.00000
     37     -18.3140      2.00000
     38     -18.2530      2.00000
     39     -18.2399      2.00000
     40     -18.1963      2.00000
     41     -18.1118      2.00000
     42     -18.1044      2.00000
     43     -18.0513      2.00000
     44     -18.0366      2.00000
     45     -18.0122      2.00000
     46     -17.9954      2.00000
     47     -17.9802      2.00000
     48     -17.9107      2.00000
     49     -17.8550      2.00000
     50     -17.6665      2.00000
     51     -17.6447      2.00000
     52     -17.5331      2.00000
     53     -17.5213      2.00000
     54     -17.5058      2.00000
     55     -17.4708      2.00000
     56     -17.4518      2.00000
     57     -17.3888      2.00000
     58     -17.3774      2.00000
     59     -17.3428      2.00000
     60     -17.3330      2.00000
     61     -17.3171      2.00000
     62     -17.3012      2.00000
     63     -17.2838      2.00000
     64     -17.2359      2.00000
     65     -17.2185      2.00000
     66     -17.2091      2.00000
     67     -17.2048      2.00000
     68     -17.1954      2.00000
     69     -17.1807      2.00000
     70     -17.1642      2.00000
     71     -17.1562      2.00000
     72     -17.1479      2.00000
     73     -17.1255      2.00000
     74     -17.1130      2.00000
     75     -17.0811      2.00000
     76     -17.0715      2.00000
     77     -17.0594      2.00000
     78     -17.0428      2.00000
     79     -17.0350      2.00000
     80     -17.0264      2.00000
     81     -17.0195      2.00000
     82     -17.0098      2.00000
     83     -16.9986      2.00000
     84     -16.9896      2.00000
     85     -16.9805      2.00000
     86     -16.9660      2.00000
     87     -16.9634      2.00000
     88     -16.9543      2.00000
     89     -16.9427      2.00000
     90     -16.9289      2.00000
     91     -16.9195      2.00000
     92     -16.9143      2.00000
     93     -16.8979      2.00000
     94     -16.8952      2.00000
     95     -16.8848      2.00000
     96     -16.8624      2.00000
     97     -16.8552      2.00000
     98     -16.8484      2.00000
     99     -16.8439      2.00000
    100     -16.8268      2.00000
    101     -16.8206      2.00000
    102     -16.8097      2.00000
    103     -16.8064      2.00000
    104     -16.7919      2.00000
    105     -16.7809      2.00000
    106     -16.7721      2.00000
    107     -16.7614      2.00000
    108     -16.7587      2.00000
    109     -16.7490      2.00000
    110     -16.7439      2.00000
    111     -16.7307      2.00000
    112     -16.7119      2.00000
    113     -16.7106      2.00000
    114     -16.7028      2.00000
    115     -16.6929      2.00000
    116     -16.6912      2.00000
    117     -16.6732      2.00000
    118     -16.6696      2.00000
    119     -16.6503      2.00000
    120     -16.6339      2.00000
    121     -16.6256      2.00000
    122     -16.6206      2.00000
    123     -16.6011      2.00000
    124     -16.5897      2.00000
    125     -16.5823      2.00000
    126     -16.5739      2.00000
    127     -16.5698      2.00000
    128     -16.5553      2.00000
    129     -16.5487      2.00000
    130     -16.5391      2.00000
    131     -16.5316      2.00000
    132     -16.4833      2.00000
    133     -16.4677      2.00000
    134     -16.4363      2.00000
    135     -16.4293      2.00000
    136     -16.4051      2.00000
    137     -16.3980      2.00000
    138     -16.3640      2.00000
    139     -16.3380      2.00000
    140     -15.8277      2.00000
    141     -15.7673      2.00000
    142     -15.7329      2.00000
    143     -15.6579      2.00000
    144     -15.5702      2.00000
    145     -15.5341      2.00000
    146     -15.5086      2.00000
    147     -15.4946      2.00000
    148     -15.4481      2.00000
    149     -15.4043      2.00000
    150     -15.3824      2.00000
    151     -15.3736      2.00000
    152     -15.3564      2.00000
    153     -15.3538      2.00000
    154     -15.3361      2.00000
    155     -15.2986      2.00000
    156     -15.2850      2.00000
    157     -15.2764      2.00000
    158     -15.2449      2.00000
    159     -15.2194      2.00000
    160     -15.2100      2.00000
    161     -15.2041      2.00000
    162     -15.1994      2.00000
    163     -15.1906      2.00000
    164     -15.1844      2.00000
    165     -15.1759      2.00000
    166     -15.1712      2.00000
    167     -15.1543      2.00000
    168     -15.1411      2.00000
    169     -15.1123      2.00000
    170     -15.0977      2.00000
    171     -15.0769      2.00000
    172     -15.0680      2.00000
    173     -15.0503      2.00000
    174     -15.0420      2.00000
    175     -15.0330      2.00000
    176     -15.0112      2.00000
    177     -14.9992      2.00000
    178     -14.9873      2.00000
    179     -14.9769      2.00000
    180     -14.9551      2.00000
    181     -14.9333      2.00000
    182     -14.9200      2.00000
    183     -14.9126      2.00000
    184     -14.8964      2.00000
    185     -14.8821      2.00000
    186     -14.8695      2.00000
    187     -14.8566      2.00000
    188     -14.8459      2.00000
    189     -14.8276      2.00000
    190     -14.8232      2.00000
    191     -14.7957      2.00000
    192     -14.7692      2.00000
    193     -14.7551      2.00000
    194     -14.7343      2.00000
    195     -14.7232      2.00000
    196     -14.5520      2.00000
    197     -14.5317      2.00000
    198     -14.4547      2.00000
    199      -6.4882      2.00000
    200      -5.4376      2.00000
    201      -5.3402      2.00000
    202      -5.2427      2.00000
    203      -5.0849      2.00000
    204      -5.0772      2.00000
    205      -4.9947      2.00000
    206      -4.9779      2.00000
    207      -4.9488      2.00000
    208      -4.9291      2.00000
    209      -4.8841      2.00000
    210      -4.8041      2.00000
    211      -4.7901      2.00000
    212      -4.7468      2.00000
    213      -4.7012      2.00000
    214      -4.6799      2.00000
    215      -4.6653      2.00000
    216      -4.6046      2.00000
    217      -4.5365      2.00000
    218      -3.7467      2.00000
    219      -3.4653      2.00000
    220      -3.3809      2.00000
    221      -3.2619      2.00000
    222      -3.1997      2.00000
    223      -3.1471      2.00000
    224      -3.1231      2.00000
    225      -3.1055      2.00000
    226      -3.0920      2.00000
    227      -3.0553      2.00000
    228      -3.0152      2.00000
    229      -2.9950      2.00000
    230      -2.9612      2.00000
    231      -2.9549      2.00000
    232      -2.9401      2.00000
    233      -2.9339      2.00000
    234      -2.9027      2.00000
    235      -2.8549      2.00000
    236      -2.8374      2.00000
    237      -2.7955      2.00000
    238      -2.7730      2.00000
    239      -2.7720      2.00000
    240      -2.7442      2.00000
    241      -2.7303      2.00000
    242      -2.7215      2.00000
    243      -2.7147      2.00000
    244      -2.6996      2.00000
    245      -2.6900      2.00000
    246      -2.6713      2.00000
    247      -2.6524      2.00000
    248      -2.6330      2.00000
    249      -2.6177      2.00000
    250      -2.5942      2.00000
    251      -2.5861      2.00000
    252      -2.5799      2.00000
    253      -2.5667      2.00000
    254      -2.5343      2.00000
    255      -2.5129      2.00000
    256      -2.4887      2.00000
    257      -2.4815      2.00000
    258      -2.4444      2.00000
    259      -2.4156      2.00000
    260      -2.3978      2.00000
    261      -2.3863      2.00000
    262      -2.3734      2.00000
    263      -2.3440      2.00000
    264      -2.3357      2.00000
    265      -2.2902      2.00000
    266      -2.2792      2.00000
    267      -2.2567      2.00000
    268      -2.2201      2.00000
    269      -2.2046      2.00000
    270      -2.1923      2.00000
    271      -2.1781      2.00000
    272      -2.1492      2.00000
    273      -2.1219      2.00000
    274      -2.0838      2.00000
    275      -2.0259      2.00000
    276      -1.9394      2.00000
    277      -1.6268      2.00000
    278      -1.5240      2.00000
    279      -1.2132      2.00000
    280      -1.1302      2.00000
    281      -1.0849      2.00000
    282      -1.0519      2.00000
    283      -1.0002      2.00000
    284      -0.9893      2.00000
    285      -0.9613      2.00000
    286      -0.8626      2.00000
    287      -0.8494      2.00000
    288      -0.8399      2.00000
    289      -0.8043      2.00000
    290      -0.7809      2.00000
    291      -0.7695      2.00000
    292      -0.7383      2.00000
    293      -0.7301      2.00000
    294      -0.7157      2.00000
    295      -0.6912      2.00000
    296      -0.6806      2.00000
    297      -0.6705      2.00000
    298      -0.6409      2.00000
    299      -0.6186      2.00000
    300      -0.6089      2.00000
    301      -0.5872      2.00000
    302      -0.5566      2.00000
    303      -0.5535      2.00000
    304      -0.5445      2.00000
    305      -0.5301      2.00000
    306      -0.4919      2.00000
    307      -0.4632      2.00000
    308      -0.4616      2.00000
    309      -0.4443      2.00000
    310      -0.4256      2.00000
    311      -0.4009      2.00000
    312      -0.3782      2.00000
    313      -0.3680      2.00000
    314      -0.3659      2.00000
    315      -0.3451      2.00000
    316      -0.3346      2.00000
    317      -0.3045      2.00000
    318      -0.3022      2.00000
    319      -0.2899      2.00000
    320      -0.2844      2.00000
    321      -0.2617      2.00000
    322      -0.2359      2.00000
    323      -0.2301      2.00000
    324      -0.2235      2.00000
    325      -0.2173      2.00000
    326      -0.1964      2.00000
    327      -0.1807      2.00000
    328      -0.1640      2.00000
    329      -0.1542      2.00000
    330      -0.1355      2.00000
    331      -0.1191      2.00000
    332      -0.1180      2.00000
    333      -0.0802      2.00000
    334      -0.0721      2.00000
    335      -0.0515      2.00000
    336      -0.0203      2.00000
    337       0.0054      2.00000
    338       0.0119      2.00000
    339       0.0316      2.00000
    340       0.0432      2.00000
    341       0.0635      2.00000
    342       0.0810      2.00000
    343       0.0851      2.00000
    344       0.1196      2.00000
    345       0.1497      2.00000
    346       0.1728      2.00000
    347       0.2063      2.00000
    348       0.2150      2.00000
    349       0.2302      2.00000
    350       0.2352      2.00000
    351       0.2591      2.00000
    352       0.2792      2.00000
    353       0.3052      2.00000
    354       0.3318      2.00000
    355       0.3457      2.00000
    356       0.3790      2.00000
    357       0.4119      2.00000
    358       0.4221      2.00000
    359       0.4622      2.00000
    360       0.4744      2.00000
    361       0.4865      2.00000
    362       0.5309      2.00000
    363       0.5471      2.00000
    364       0.5573      2.00000
    365       0.6529      2.00000
    366       0.6776      2.00000
    367       0.6862      2.00000
    368       0.7023      2.00000
    369       0.7186      2.00000
    370       0.7607      2.00000
    371       0.8316      2.00000
    372       0.8612      2.00000
    373       0.9126      2.00000
    374       0.9298      2.00000
    375       0.9768      2.00000
    376       1.0062      2.00000
    377       1.0350      2.00000
    378       1.0529      2.00000
    379       1.0642      2.00000
    380       1.0914      2.00000
    381       1.1031      2.00000
    382       1.1173      2.00000
    383       1.1597      2.00000
    384       1.1652      2.00000
    385       1.1939      2.00000
    386       1.2036      2.00000
    387       1.2214      2.00000
    388       1.2413      2.00000
    389       1.2535      2.00000
    390       1.2623      2.00000
    391       1.2727      2.00000
    392       1.2868      2.00000
    393       1.2903      2.00000
    394       1.3224      2.00000
    395       1.3365      2.00000
    396       1.3480      2.00000
    397       1.3680      2.00000
    398       1.3804      2.00000
    399       1.4008      2.00000
    400       1.4046      2.00000
    401       1.4158      2.00000
    402       1.4341      2.00000
    403       1.4462      2.00000
    404       1.4690      2.00000
    405       1.4729      2.00000
    406       1.4815      2.00000
    407       1.4963      2.00000
    408       1.5095      2.00000
    409       1.5145      2.00000
    410       1.5447      2.00000
    411       1.5505      2.00000
    412       1.5693      2.00000
    413       1.5990      2.00000
    414       1.6083      2.00000
    415       1.6129      2.00000
    416       1.6261      2.00000
    417       1.6451      2.00000
    418       1.6500      2.00000
    419       1.6944      2.00000
    420       1.6964      2.00000
    421       1.7137      2.00000
    422       1.7443      2.00000
    423       1.7654      2.00000
    424       1.7833      2.00000
    425       1.7985      2.00000
    426       1.8192      2.00000
    427       1.8320      2.00000
    428       1.8749      2.00000
    429       1.9319      2.00000
    430       1.9662      2.00000
    431       1.9898      2.00000
    432       2.0433      2.00000
    433       7.2587      0.00000
    434       7.9406      0.00000
    435       8.0044      0.00000
    436       8.0744      0.00000
    437       8.0829      0.00000
    438       8.1616      0.00000
    439       8.2324      0.00000
    440       8.3592      0.00000
    441       8.4004      0.00000
    442       8.4445      0.00000
    443       8.4684      0.00000
    444       8.5191      0.00000
    445       8.5682      0.00000
    446       8.5989      0.00000
    447       8.6126      0.00000
    448       8.6252      0.00000
    449       8.6568      0.00000
    450       8.6758      0.00000
    451       8.7140      0.00000
    452       8.7392      0.00000
    453       8.7746      0.00000
    454       8.7998      0.00000
    455       8.8199      0.00000
    456       8.8273      0.00000
    457       8.8638      0.00000
    458       8.8844      0.00000
    459       8.9060      0.00000
    460       8.9155      0.00000
    461       8.9474      0.00000
    462       8.9829      0.00000
    463       9.0003      0.00000
    464       9.0086      0.00000
    465       9.0270      0.00000
    466       9.0421      0.00000
    467       9.0758      0.00000
    468       9.0915      0.00000
    469       9.1042      0.00000
    470       9.1229      0.00000
    471       9.1494      0.00000
    472       9.1611      0.00000
    473       9.1834      0.00000
    474       9.2051      0.00000
    475       9.2112      0.00000
    476       9.2238      0.00000
    477       9.2308      0.00000
    478       9.2577      0.00000
    479       9.2614      0.00000
    480       9.2713      0.00000
    481       9.3028      0.00000
    482       9.3130      0.00000
    483       9.3263      0.00000
    484       9.3377      0.00000
    485       9.3628      0.00000
    486       9.3775      0.00000
    487       9.3959      0.00000
    488       9.4045      0.00000
    489       9.4136      0.00000
    490       9.4139      0.00000
    491       9.4366      0.00000
    492       9.4413      0.00000
    493       9.4623      0.00000
    494       9.4709      0.00000
    495       9.5054      0.00000
    496       9.5134      0.00000
    497       9.5271      0.00000
    498       9.5380      0.00000
    499       9.5528      0.00000
    500       9.5705      0.00000
    501       9.5757      0.00000
    502       9.6001      0.00000
    503       9.6045      0.00000
    504       9.6171      0.00000
    505       9.6216      0.00000
    506       9.6390      0.00000
    507       9.6474      0.00000
    508       9.6602      0.00000
    509       9.6729      0.00000
    510       9.6879      0.00000
    511       9.7022      0.00000
    512       9.7063      0.00000
    513       9.7113      0.00000
    514       9.7339      0.00000
    515       9.7695      0.00000
    516       9.7872      0.00000
    517       9.8057      0.00000
    518       9.8170      0.00000
    519       9.8355      0.00000
    520       9.8520      0.00000
    521       9.8530      0.00000
    522       9.8841      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4076      2.00000
      2     -36.2728      2.00000
      3     -36.2294      2.00000
      4     -36.1822      2.00000
      5     -36.1639      2.00000
      6     -36.1249      2.00000
      7     -36.1025      2.00000
      8     -35.9515      2.00000
      9     -35.9062      2.00000
     10     -35.8772      2.00000
     11     -35.8530      2.00000
     12     -35.8145      2.00000
     13     -35.7826      2.00000
     14     -35.7562      2.00000
     15     -35.7439      2.00000
     16     -35.7382      2.00000
     17     -35.7242      2.00000
     18     -35.7089      2.00000
     19     -35.7008      2.00000
     20     -35.6830      2.00000
     21     -35.6607      2.00000
     22     -35.5392      2.00000
     23     -35.5372      2.00000
     24     -35.5295      2.00000
     25     -35.5237      2.00000
     26     -35.5013      2.00000
     27     -35.4990      2.00000
     28     -35.4336      2.00000
     29     -35.4313      2.00000
     30     -35.4288      2.00000
     31     -18.8662      2.00000
     32     -18.6544      2.00000
     33     -18.5855      2.00000
     34     -18.3849      2.00000
     35     -18.3735      2.00000
     36     -18.3285      2.00000
     37     -18.3118      2.00000
     38     -18.2603      2.00000
     39     -18.2293      2.00000
     40     -18.2041      2.00000
     41     -18.1181      2.00000
     42     -18.1041      2.00000
     43     -18.0438      2.00000
     44     -18.0294      2.00000
     45     -18.0163      2.00000
     46     -17.9933      2.00000
     47     -17.9848      2.00000
     48     -17.9191      2.00000
     49     -17.8514      2.00000
     50     -17.6482      2.00000
     51     -17.6236      2.00000
     52     -17.5722      2.00000
     53     -17.5210      2.00000
     54     -17.4806      2.00000
     55     -17.4586      2.00000
     56     -17.4365      2.00000
     57     -17.4221      2.00000
     58     -17.3909      2.00000
     59     -17.3596      2.00000
     60     -17.3366      2.00000
     61     -17.3168      2.00000
     62     -17.2979      2.00000
     63     -17.2664      2.00000
     64     -17.2273      2.00000
     65     -17.2242      2.00000
     66     -17.2193      2.00000
     67     -17.2134      2.00000
     68     -17.1951      2.00000
     69     -17.1864      2.00000
     70     -17.1713      2.00000
     71     -17.1656      2.00000
     72     -17.1341      2.00000
     73     -17.1203      2.00000
     74     -17.1026      2.00000
     75     -17.0804      2.00000
     76     -17.0650      2.00000
     77     -17.0552      2.00000
     78     -17.0450      2.00000
     79     -17.0322      2.00000
     80     -17.0271      2.00000
     81     -17.0127      2.00000
     82     -17.0090      2.00000
     83     -17.0007      2.00000
     84     -16.9897      2.00000
     85     -16.9752      2.00000
     86     -16.9687      2.00000
     87     -16.9645      2.00000
     88     -16.9622      2.00000
     89     -16.9514      2.00000
     90     -16.9372      2.00000
     91     -16.9214      2.00000
     92     -16.9146      2.00000
     93     -16.8921      2.00000
     94     -16.8872      2.00000
     95     -16.8767      2.00000
     96     -16.8665      2.00000
     97     -16.8551      2.00000
     98     -16.8456      2.00000
     99     -16.8438      2.00000
    100     -16.8274      2.00000
    101     -16.8237      2.00000
    102     -16.8129      2.00000
    103     -16.7920      2.00000
    104     -16.7900      2.00000
    105     -16.7885      2.00000
    106     -16.7760      2.00000
    107     -16.7676      2.00000
    108     -16.7559      2.00000
    109     -16.7498      2.00000
    110     -16.7421      2.00000
    111     -16.7353      2.00000
    112     -16.7241      2.00000
    113     -16.7122      2.00000
    114     -16.6988      2.00000
    115     -16.6957      2.00000
    116     -16.6880      2.00000
    117     -16.6795      2.00000
    118     -16.6613      2.00000
    119     -16.6468      2.00000
    120     -16.6358      2.00000
    121     -16.6253      2.00000
    122     -16.6164      2.00000
    123     -16.5972      2.00000
    124     -16.5937      2.00000
    125     -16.5785      2.00000
    126     -16.5699      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5474      2.00000
    130     -16.5402      2.00000
    131     -16.5299      2.00000
    132     -16.4909      2.00000
    133     -16.4677      2.00000
    134     -16.4374      2.00000
    135     -16.4310      2.00000
    136     -16.4012      2.00000
    137     -16.3982      2.00000
    138     -16.3652      2.00000
    139     -16.3365      2.00000
    140     -15.8222      2.00000
    141     -15.7438      2.00000
    142     -15.7323      2.00000
    143     -15.6750      2.00000
    144     -15.5815      2.00000
    145     -15.5416      2.00000
    146     -15.5234      2.00000
    147     -15.4955      2.00000
    148     -15.4245      2.00000
    149     -15.4017      2.00000
    150     -15.3895      2.00000
    151     -15.3807      2.00000
    152     -15.3722      2.00000
    153     -15.3417      2.00000
    154     -15.3222      2.00000
    155     -15.3166      2.00000
    156     -15.2838      2.00000
    157     -15.2660      2.00000
    158     -15.2417      2.00000
    159     -15.2238      2.00000
    160     -15.2180      2.00000
    161     -15.1992      2.00000
    162     -15.1955      2.00000
    163     -15.1859      2.00000
    164     -15.1810      2.00000
    165     -15.1756      2.00000
    166     -15.1705      2.00000
    167     -15.1641      2.00000
    168     -15.1391      2.00000
    169     -15.1142      2.00000
    170     -15.0997      2.00000
    171     -15.0778      2.00000
    172     -15.0681      2.00000
    173     -15.0487      2.00000
    174     -15.0427      2.00000
    175     -15.0275      2.00000
    176     -15.0063      2.00000
    177     -14.9978      2.00000
    178     -14.9900      2.00000
    179     -14.9736      2.00000
    180     -14.9564      2.00000
    181     -14.9350      2.00000
    182     -14.9215      2.00000
    183     -14.9093      2.00000
    184     -14.8947      2.00000
    185     -14.8888      2.00000
    186     -14.8673      2.00000
    187     -14.8556      2.00000
    188     -14.8415      2.00000
    189     -14.8354      2.00000
    190     -14.8237      2.00000
    191     -14.7925      2.00000
    192     -14.7658      2.00000
    193     -14.7591      2.00000
    194     -14.7345      2.00000
    195     -14.7234      2.00000
    196     -14.5524      2.00000
    197     -14.5316      2.00000
    198     -14.4547      2.00000
    199      -6.4866      2.00000
    200      -5.4276      2.00000
    201      -5.3122      2.00000
    202      -5.2956      2.00000
    203      -5.0865      2.00000
    204      -5.0741      2.00000
    205      -4.9869      2.00000
    206      -4.9608      2.00000
    207      -4.9560      2.00000
    208      -4.9314      2.00000
    209      -4.8822      2.00000
    210      -4.8011      2.00000
    211      -4.7909      2.00000
    212      -4.7501      2.00000
    213      -4.7028      2.00000
    214      -4.6765      2.00000
    215      -4.6666      2.00000
    216      -4.6059      2.00000
    217      -4.5373      2.00000
    218      -3.6817      2.00000
    219      -3.4943      2.00000
    220      -3.3953      2.00000
    221      -3.2697      2.00000
    222      -3.2451      2.00000
    223      -3.1828      2.00000
    224      -3.1374      2.00000
    225      -3.0901      2.00000
    226      -3.0710      2.00000
    227      -3.0428      2.00000
    228      -3.0074      2.00000
    229      -2.9811      2.00000
    230      -2.9763      2.00000
    231      -2.9632      2.00000
    232      -2.9562      2.00000
    233      -2.9158      2.00000
    234      -2.8986      2.00000
    235      -2.8614      2.00000
    236      -2.8275      2.00000
    237      -2.8028      2.00000
    238      -2.7920      2.00000
    239      -2.7686      2.00000
    240      -2.7357      2.00000
    241      -2.7250      2.00000
    242      -2.7216      2.00000
    243      -2.7153      2.00000
    244      -2.7010      2.00000
    245      -2.6928      2.00000
    246      -2.6840      2.00000
    247      -2.6504      2.00000
    248      -2.6351      2.00000
    249      -2.6179      2.00000
    250      -2.5919      2.00000
    251      -2.5825      2.00000
    252      -2.5644      2.00000
    253      -2.5554      2.00000
    254      -2.5375      2.00000
    255      -2.5131      2.00000
    256      -2.4950      2.00000
    257      -2.4751      2.00000
    258      -2.4443      2.00000
    259      -2.4198      2.00000
    260      -2.3880      2.00000
    261      -2.3841      2.00000
    262      -2.3738      2.00000
    263      -2.3408      2.00000
    264      -2.3312      2.00000
    265      -2.3058      2.00000
    266      -2.2830      2.00000
    267      -2.2486      2.00000
    268      -2.2185      2.00000
    269      -2.2038      2.00000
    270      -2.1839      2.00000
    271      -2.1760      2.00000
    272      -2.1448      2.00000
    273      -2.1243      2.00000
    274      -2.0863      2.00000
    275      -2.0239      2.00000
    276      -1.9408      2.00000
    277      -1.6268      2.00000
    278      -1.4807      2.00000
    279      -1.2158      2.00000
    280      -1.1567      2.00000
    281      -1.0957      2.00000
    282      -1.0725      2.00000
    283      -0.9945      2.00000
    284      -0.9828      2.00000
    285      -0.9498      2.00000
    286      -0.8786      2.00000
    287      -0.8515      2.00000
    288      -0.8392      2.00000
    289      -0.7998      2.00000
    290      -0.7885      2.00000
    291      -0.7611      2.00000
    292      -0.7397      2.00000
    293      -0.7320      2.00000
    294      -0.7246      2.00000
    295      -0.6872      2.00000
    296      -0.6728      2.00000
    297      -0.6560      2.00000
    298      -0.6439      2.00000
    299      -0.6304      2.00000
    300      -0.6203      2.00000
    301      -0.5940      2.00000
    302      -0.5605      2.00000
    303      -0.5486      2.00000
    304      -0.5434      2.00000
    305      -0.5352      2.00000
    306      -0.4914      2.00000
    307      -0.4769      2.00000
    308      -0.4538      2.00000
    309      -0.4493      2.00000
    310      -0.4223      2.00000
    311      -0.3913      2.00000
    312      -0.3888      2.00000
    313      -0.3815      2.00000
    314      -0.3628      2.00000
    315      -0.3380      2.00000
    316      -0.3225      2.00000
    317      -0.3061      2.00000
    318      -0.2993      2.00000
    319      -0.2856      2.00000
    320      -0.2752      2.00000
    321      -0.2662      2.00000
    322      -0.2433      2.00000
    323      -0.2335      2.00000
    324      -0.2264      2.00000
    325      -0.2109      2.00000
    326      -0.2049      2.00000
    327      -0.1787      2.00000
    328      -0.1557      2.00000
    329      -0.1513      2.00000
    330      -0.1405      2.00000
    331      -0.1168      2.00000
    332      -0.1104      2.00000
    333      -0.0807      2.00000
    334      -0.0680      2.00000
    335      -0.0386      2.00000
    336      -0.0136      2.00000
    337      -0.0049      2.00000
    338       0.0143      2.00000
    339       0.0238      2.00000
    340       0.0478      2.00000
    341       0.0654      2.00000
    342       0.0726      2.00000
    343       0.0756      2.00000
    344       0.1376      2.00000
    345       0.1563      2.00000
    346       0.1618      2.00000
    347       0.2013      2.00000
    348       0.2103      2.00000
    349       0.2296      2.00000
    350       0.2455      2.00000
    351       0.2534      2.00000
    352       0.2781      2.00000
    353       0.3092      2.00000
    354       0.3343      2.00000
    355       0.3395      2.00000
    356       0.3847      2.00000
    357       0.4077      2.00000
    358       0.4303      2.00000
    359       0.4483      2.00000
    360       0.4806      2.00000
    361       0.4895      2.00000
    362       0.5169      2.00000
    363       0.5502      2.00000
    364       0.5582      2.00000
    365       0.6488      2.00000
    366       0.6807      2.00000
    367       0.6950      2.00000
    368       0.7129      2.00000
    369       0.7237      2.00000
    370       0.7638      2.00000
    371       0.8463      2.00000
    372       0.8679      2.00000
    373       0.9121      2.00000
    374       0.9465      2.00000
    375       0.9636      2.00000
    376       1.0030      2.00000
    377       1.0234      2.00000
    378       1.0458      2.00000
    379       1.0615      2.00000
    380       1.0926      2.00000
    381       1.1071      2.00000
    382       1.1307      2.00000
    383       1.1495      2.00000
    384       1.1528      2.00000
    385       1.1770      2.00000
    386       1.2131      2.00000
    387       1.2253      2.00000
    388       1.2440      2.00000
    389       1.2482      2.00000
    390       1.2578      2.00000
    391       1.2676      2.00000
    392       1.2876      2.00000
    393       1.3045      2.00000
    394       1.3299      2.00000
    395       1.3348      2.00000
    396       1.3457      2.00000
    397       1.3756      2.00000
    398       1.3821      2.00000
    399       1.3936      2.00000
    400       1.4100      2.00000
    401       1.4161      2.00000
    402       1.4349      2.00000
    403       1.4427      2.00000
    404       1.4535      2.00000
    405       1.4684      2.00000
    406       1.4825      2.00000
    407       1.4928      2.00000
    408       1.5053      2.00000
    409       1.5187      2.00000
    410       1.5321      2.00000
    411       1.5544      2.00000
    412       1.5789      2.00000
    413       1.5890      2.00000
    414       1.6118      2.00000
    415       1.6192      2.00000
    416       1.6260      2.00000
    417       1.6422      2.00000
    418       1.6649      2.00000
    419       1.6855      2.00000
    420       1.7042      2.00000
    421       1.7202      2.00000
    422       1.7455      2.00000
    423       1.7590      2.00000
    424       1.7864      2.00000
    425       1.8044      2.00000
    426       1.8193      2.00000
    427       1.8314      2.00000
    428       1.8757      2.00000
    429       1.9298      2.00000
    430       1.9675      2.00000
    431       1.9897      2.00000
    432       2.0417      2.00000
    433       7.2674      0.00000
    434       7.8749      0.00000
    435       8.0156      0.00000
    436       8.0908      0.00000
    437       8.1095      0.00000
    438       8.1321      0.00000
    439       8.2847      0.00000
    440       8.3783      0.00000
    441       8.3820      0.00000
    442       8.4425      0.00000
    443       8.4685      0.00000
    444       8.5066      0.00000
    445       8.5311      0.00000
    446       8.5797      0.00000
    447       8.6283      0.00000
    448       8.6466      0.00000
    449       8.6733      0.00000
    450       8.7058      0.00000
    451       8.7457      0.00000
    452       8.7494      0.00000
    453       8.7559      0.00000
    454       8.7885      0.00000
    455       8.8218      0.00000
    456       8.8422      0.00000
    457       8.8803      0.00000
    458       8.8941      0.00000
    459       8.9115      0.00000
    460       8.9254      0.00000
    461       8.9408      0.00000
    462       8.9464      0.00000
    463       8.9841      0.00000
    464       9.0108      0.00000
    465       9.0345      0.00000
    466       9.0381      0.00000
    467       9.0624      0.00000
    468       9.0839      0.00000
    469       9.1055      0.00000
    470       9.1143      0.00000
    471       9.1362      0.00000
    472       9.1471      0.00000
    473       9.1662      0.00000
    474       9.1795      0.00000
    475       9.1945      0.00000
    476       9.2172      0.00000
    477       9.2263      0.00000
    478       9.2446      0.00000
    479       9.2687      0.00000
    480       9.2843      0.00000
    481       9.2986      0.00000
    482       9.3121      0.00000
    483       9.3273      0.00000
    484       9.3412      0.00000
    485       9.3604      0.00000
    486       9.3662      0.00000
    487       9.3763      0.00000
    488       9.3803      0.00000
    489       9.4046      0.00000
    490       9.4233      0.00000
    491       9.4386      0.00000
    492       9.4532      0.00000
    493       9.4542      0.00000
    494       9.4921      0.00000
    495       9.5091      0.00000
    496       9.5170      0.00000
    497       9.5307      0.00000
    498       9.5511      0.00000
    499       9.5548      0.00000
    500       9.5611      0.00000
    501       9.5773      0.00000
    502       9.5946      0.00000
    503       9.5988      0.00000
    504       9.6075      0.00000
    505       9.6256      0.00000
    506       9.6349      0.00000
    507       9.6440      0.00000
    508       9.6521      0.00000
    509       9.6757      0.00000
    510       9.6900      0.00000
    511       9.6984      0.00000
    512       9.7170      0.00000
    513       9.7195      0.00000
    514       9.7441      0.00000
    515       9.7546      0.00000
    516       9.7661      0.00000
    517       9.8113      0.00000
    518       9.8282      0.00000
    519       9.8447      0.00000
    520       9.8560      0.00000
    521       9.8637      0.00000
    522       9.8833      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4076      2.00000
      2     -36.2728      2.00000
      3     -36.2294      2.00000
      4     -36.1822      2.00000
      5     -36.1639      2.00000
      6     -36.1249      2.00000
      7     -36.1025      2.00000
      8     -35.9515      2.00000
      9     -35.9062      2.00000
     10     -35.8772      2.00000
     11     -35.8530      2.00000
     12     -35.8145      2.00000
     13     -35.7826      2.00000
     14     -35.7562      2.00000
     15     -35.7439      2.00000
     16     -35.7382      2.00000
     17     -35.7242      2.00000
     18     -35.7089      2.00000
     19     -35.7008      2.00000
     20     -35.6830      2.00000
     21     -35.6607      2.00000
     22     -35.5392      2.00000
     23     -35.5372      2.00000
     24     -35.5295      2.00000
     25     -35.5237      2.00000
     26     -35.5013      2.00000
     27     -35.4990      2.00000
     28     -35.4336      2.00000
     29     -35.4313      2.00000
     30     -35.4288      2.00000
     31     -18.8491      2.00000
     32     -18.6545      2.00000
     33     -18.6016      2.00000
     34     -18.3919      2.00000
     35     -18.3782      2.00000
     36     -18.3387      2.00000
     37     -18.2897      2.00000
     38     -18.2734      2.00000
     39     -18.2308      2.00000
     40     -18.2084      2.00000
     41     -18.1164      2.00000
     42     -18.1018      2.00000
     43     -18.0399      2.00000
     44     -18.0366      2.00000
     45     -18.0199      2.00000
     46     -18.0009      2.00000
     47     -17.9804      2.00000
     48     -17.9115      2.00000
     49     -17.8525      2.00000
     50     -17.6694      2.00000
     51     -17.5748      2.00000
     52     -17.5487      2.00000
     53     -17.5225      2.00000
     54     -17.5104      2.00000
     55     -17.4747      2.00000
     56     -17.4149      2.00000
     57     -17.4001      2.00000
     58     -17.3791      2.00000
     59     -17.3518      2.00000
     60     -17.3368      2.00000
     61     -17.3248      2.00000
     62     -17.3091      2.00000
     63     -17.2861      2.00000
     64     -17.2392      2.00000
     65     -17.2178      2.00000
     66     -17.2130      2.00000
     67     -17.2102      2.00000
     68     -17.1913      2.00000
     69     -17.1772      2.00000
     70     -17.1752      2.00000
     71     -17.1640      2.00000
     72     -17.1386      2.00000
     73     -17.1297      2.00000
     74     -17.1142      2.00000
     75     -17.0865      2.00000
     76     -17.0746      2.00000
     77     -17.0625      2.00000
     78     -17.0444      2.00000
     79     -17.0343      2.00000
     80     -17.0228      2.00000
     81     -17.0134      2.00000
     82     -17.0084      2.00000
     83     -16.9981      2.00000
     84     -16.9830      2.00000
     85     -16.9721      2.00000
     86     -16.9670      2.00000
     87     -16.9554      2.00000
     88     -16.9518      2.00000
     89     -16.9484      2.00000
     90     -16.9327      2.00000
     91     -16.9233      2.00000
     92     -16.9174      2.00000
     93     -16.9016      2.00000
     94     -16.8961      2.00000
     95     -16.8854      2.00000
     96     -16.8666      2.00000
     97     -16.8620      2.00000
     98     -16.8500      2.00000
     99     -16.8378      2.00000
    100     -16.8292      2.00000
    101     -16.8228      2.00000
    102     -16.8050      2.00000
    103     -16.7933      2.00000
    104     -16.7851      2.00000
    105     -16.7793      2.00000
    106     -16.7761      2.00000
    107     -16.7678      2.00000
    108     -16.7637      2.00000
    109     -16.7452      2.00000
    110     -16.7364      2.00000
    111     -16.7296      2.00000
    112     -16.7201      2.00000
    113     -16.7115      2.00000
    114     -16.7001      2.00000
    115     -16.6986      2.00000
    116     -16.6815      2.00000
    117     -16.6750      2.00000
    118     -16.6720      2.00000
    119     -16.6502      2.00000
    120     -16.6409      2.00000
    121     -16.6226      2.00000
    122     -16.6161      2.00000
    123     -16.5996      2.00000
    124     -16.5926      2.00000
    125     -16.5847      2.00000
    126     -16.5717      2.00000
    127     -16.5660      2.00000
    128     -16.5529      2.00000
    129     -16.5451      2.00000
    130     -16.5422      2.00000
    131     -16.5327      2.00000
    132     -16.4864      2.00000
    133     -16.4681      2.00000
    134     -16.4333      2.00000
    135     -16.4317      2.00000
    136     -16.4010      2.00000
    137     -16.3998      2.00000
    138     -16.3663      2.00000
    139     -16.3358      2.00000
    140     -15.8424      2.00000
    141     -15.7350      2.00000
    142     -15.7220      2.00000
    143     -15.6656      2.00000
    144     -15.5829      2.00000
    145     -15.5428      2.00000
    146     -15.5279      2.00000
    147     -15.4769      2.00000
    148     -15.4450      2.00000
    149     -15.4035      2.00000
    150     -15.4011      2.00000
    151     -15.3703      2.00000
    152     -15.3520      2.00000
    153     -15.3390      2.00000
    154     -15.3259      2.00000
    155     -15.3187      2.00000
    156     -15.2894      2.00000
    157     -15.2729      2.00000
    158     -15.2413      2.00000
    159     -15.2213      2.00000
    160     -15.2106      2.00000
    161     -15.2083      2.00000
    162     -15.1971      2.00000
    163     -15.1919      2.00000
    164     -15.1774      2.00000
    165     -15.1738      2.00000
    166     -15.1719      2.00000
    167     -15.1665      2.00000
    168     -15.1340      2.00000
    169     -15.1122      2.00000
    170     -15.0953      2.00000
    171     -15.0835      2.00000
    172     -15.0699      2.00000
    173     -15.0483      2.00000
    174     -15.0445      2.00000
    175     -15.0263      2.00000
    176     -15.0096      2.00000
    177     -14.9966      2.00000
    178     -14.9835      2.00000
    179     -14.9789      2.00000
    180     -14.9574      2.00000
    181     -14.9354      2.00000
    182     -14.9191      2.00000
    183     -14.9135      2.00000
    184     -14.8912      2.00000
    185     -14.8878      2.00000
    186     -14.8661      2.00000
    187     -14.8575      2.00000
    188     -14.8455      2.00000
    189     -14.8322      2.00000
    190     -14.8217      2.00000
    191     -14.7947      2.00000
    192     -14.7681      2.00000
    193     -14.7573      2.00000
    194     -14.7343      2.00000
    195     -14.7247      2.00000
    196     -14.5518      2.00000
    197     -14.5310      2.00000
    198     -14.4551      2.00000
    199      -6.4826      2.00000
    200      -5.4324      2.00000
    201      -5.3556      2.00000
    202      -5.2411      2.00000
    203      -5.0797      2.00000
    204      -5.0783      2.00000
    205      -4.9868      2.00000
    206      -4.9658      2.00000
    207      -4.9636      2.00000
    208      -4.9337      2.00000
    209      -4.8786      2.00000
    210      -4.7994      2.00000
    211      -4.7923      2.00000
    212      -4.7510      2.00000
    213      -4.7100      2.00000
    214      -4.6771      2.00000
    215      -4.6608      2.00000
    216      -4.6021      2.00000
    217      -4.5380      2.00000
    218      -3.6830      2.00000
    219      -3.4489      2.00000
    220      -3.3935      2.00000
    221      -3.2702      2.00000
    222      -3.2394      2.00000
    223      -3.1531      2.00000
    224      -3.1066      2.00000
    225      -3.0950      2.00000
    226      -3.0785      2.00000
    227      -3.0696      2.00000
    228      -3.0147      2.00000
    229      -2.9980      2.00000
    230      -2.9760      2.00000
    231      -2.9595      2.00000
    232      -2.9359      2.00000
    233      -2.9192      2.00000
    234      -2.8987      2.00000
    235      -2.8622      2.00000
    236      -2.8266      2.00000
    237      -2.8181      2.00000
    238      -2.7891      2.00000
    239      -2.7640      2.00000
    240      -2.7509      2.00000
    241      -2.7440      2.00000
    242      -2.7337      2.00000
    243      -2.7200      2.00000
    244      -2.7042      2.00000
    245      -2.6958      2.00000
    246      -2.6659      2.00000
    247      -2.6597      2.00000
    248      -2.6331      2.00000
    249      -2.6161      2.00000
    250      -2.5948      2.00000
    251      -2.5747      2.00000
    252      -2.5715      2.00000
    253      -2.5559      2.00000
    254      -2.5518      2.00000
    255      -2.5117      2.00000
    256      -2.4940      2.00000
    257      -2.4751      2.00000
    258      -2.4419      2.00000
    259      -2.4115      2.00000
    260      -2.3951      2.00000
    261      -2.3912      2.00000
    262      -2.3760      2.00000
    263      -2.3426      2.00000
    264      -2.3347      2.00000
    265      -2.3024      2.00000
    266      -2.2824      2.00000
    267      -2.2567      2.00000
    268      -2.2244      2.00000
    269      -2.2056      2.00000
    270      -2.1879      2.00000
    271      -2.1827      2.00000
    272      -2.1482      2.00000
    273      -2.1226      2.00000
    274      -2.0809      2.00000
    275      -2.0186      2.00000
    276      -1.9399      2.00000
    277      -1.6282      2.00000
    278      -1.5456      2.00000
    279      -1.2219      2.00000
    280      -1.1313      2.00000
    281      -1.0771      2.00000
    282      -1.0372      2.00000
    283      -0.9843      2.00000
    284      -0.9730      2.00000
    285      -0.9545      2.00000
    286      -0.8937      2.00000
    287      -0.8665      2.00000
    288      -0.8150      2.00000
    289      -0.8073      2.00000
    290      -0.7834      2.00000
    291      -0.7671      2.00000
    292      -0.7595      2.00000
    293      -0.7190      2.00000
    294      -0.7119      2.00000
    295      -0.6959      2.00000
    296      -0.6840      2.00000
    297      -0.6738      2.00000
    298      -0.6474      2.00000
    299      -0.6286      2.00000
    300      -0.6195      2.00000
    301      -0.6094      2.00000
    302      -0.5579      2.00000
    303      -0.5462      2.00000
    304      -0.5390      2.00000
    305      -0.5214      2.00000
    306      -0.4909      2.00000
    307      -0.4671      2.00000
    308      -0.4555      2.00000
    309      -0.4403      2.00000
    310      -0.4252      2.00000
    311      -0.3826      2.00000
    312      -0.3785      2.00000
    313      -0.3748      2.00000
    314      -0.3534      2.00000
    315      -0.3454      2.00000
    316      -0.3183      2.00000
    317      -0.3089      2.00000
    318      -0.2980      2.00000
    319      -0.2896      2.00000
    320      -0.2776      2.00000
    321      -0.2661      2.00000
    322      -0.2444      2.00000
    323      -0.2337      2.00000
    324      -0.2231      2.00000
    325      -0.2118      2.00000
    326      -0.2064      2.00000
    327      -0.1815      2.00000
    328      -0.1681      2.00000
    329      -0.1404      2.00000
    330      -0.1282      2.00000
    331      -0.1234      2.00000
    332      -0.1159      2.00000
    333      -0.0895      2.00000
    334      -0.0651      2.00000
    335      -0.0548      2.00000
    336      -0.0137      2.00000
    337       0.0070      2.00000
    338       0.0114      2.00000
    339       0.0301      2.00000
    340       0.0467      2.00000
    341       0.0730      2.00000
    342       0.0835      2.00000
    343       0.0892      2.00000
    344       0.1246      2.00000
    345       0.1559      2.00000
    346       0.1701      2.00000
    347       0.1986      2.00000
    348       0.2143      2.00000
    349       0.2224      2.00000
    350       0.2451      2.00000
    351       0.2511      2.00000
    352       0.2795      2.00000
    353       0.3043      2.00000
    354       0.3350      2.00000
    355       0.3495      2.00000
    356       0.3832      2.00000
    357       0.4087      2.00000
    358       0.4240      2.00000
    359       0.4524      2.00000
    360       0.4757      2.00000
    361       0.4920      2.00000
    362       0.5244      2.00000
    363       0.5495      2.00000
    364       0.5541      2.00000
    365       0.6505      2.00000
    366       0.6642      2.00000
    367       0.6781      2.00000
    368       0.7053      2.00000
    369       0.7210      2.00000
    370       0.8227      2.00000
    371       0.8501      2.00000
    372       0.8687      2.00000
    373       0.9155      2.00000
    374       0.9292      2.00000
    375       0.9598      2.00000
    376       1.0038      2.00000
    377       1.0219      2.00000
    378       1.0443      2.00000
    379       1.0500      2.00000
    380       1.0808      2.00000
    381       1.0906      2.00000
    382       1.1018      2.00000
    383       1.1508      2.00000
    384       1.1728      2.00000
    385       1.1992      2.00000
    386       1.2124      2.00000
    387       1.2264      2.00000
    388       1.2440      2.00000
    389       1.2489      2.00000
    390       1.2590      2.00000
    391       1.2720      2.00000
    392       1.2835      2.00000
    393       1.2962      2.00000
    394       1.3292      2.00000
    395       1.3416      2.00000
    396       1.3464      2.00000
    397       1.3727      2.00000
    398       1.3949      2.00000
    399       1.3963      2.00000
    400       1.4078      2.00000
    401       1.4177      2.00000
    402       1.4312      2.00000
    403       1.4325      2.00000
    404       1.4650      2.00000
    405       1.4710      2.00000
    406       1.4790      2.00000
    407       1.5084      2.00000
    408       1.5144      2.00000
    409       1.5232      2.00000
    410       1.5352      2.00000
    411       1.5560      2.00000
    412       1.5718      2.00000
    413       1.5959      2.00000
    414       1.6082      2.00000
    415       1.6140      2.00000
    416       1.6236      2.00000
    417       1.6455      2.00000
    418       1.6608      2.00000
    419       1.6901      2.00000
    420       1.6994      2.00000
    421       1.7113      2.00000
    422       1.7351      2.00000
    423       1.7646      2.00000
    424       1.7795      2.00000
    425       1.8046      2.00000
    426       1.8185      2.00000
    427       1.8365      2.00000
    428       1.8712      2.00000
    429       1.9322      2.00000
    430       1.9679      2.00000
    431       1.9900      2.00000
    432       2.0416      2.00000
    433       7.2157      0.00000
    434       7.9341      0.00000
    435       7.9918      0.00000
    436       8.0678      0.00000
    437       8.1023      0.00000
    438       8.1389      0.00000
    439       8.2730      0.00000
    440       8.3390      0.00000
    441       8.3981      0.00000
    442       8.4724      0.00000
    443       8.4934      0.00000
    444       8.5175      0.00000
    445       8.5661      0.00000
    446       8.6027      0.00000
    447       8.6078      0.00000
    448       8.6320      0.00000
    449       8.6641      0.00000
    450       8.6928      0.00000
    451       8.7116      0.00000
    452       8.7401      0.00000
    453       8.7621      0.00000
    454       8.8040      0.00000
    455       8.8245      0.00000
    456       8.8482      0.00000
    457       8.8545      0.00000
    458       8.8810      0.00000
    459       8.8966      0.00000
    460       8.9472      0.00000
    461       8.9629      0.00000
    462       8.9762      0.00000
    463       8.9985      0.00000
    464       9.0170      0.00000
    465       9.0308      0.00000
    466       9.0461      0.00000
    467       9.0554      0.00000
    468       9.0939      0.00000
    469       9.1072      0.00000
    470       9.1374      0.00000
    471       9.1461      0.00000
    472       9.1607      0.00000
    473       9.1888      0.00000
    474       9.1950      0.00000
    475       9.2178      0.00000
    476       9.2246      0.00000
    477       9.2338      0.00000
    478       9.2412      0.00000
    479       9.2492      0.00000
    480       9.2668      0.00000
    481       9.2942      0.00000
    482       9.3026      0.00000
    483       9.3311      0.00000
    484       9.3450      0.00000
    485       9.3611      0.00000
    486       9.3644      0.00000
    487       9.3685      0.00000
    488       9.3958      0.00000
    489       9.4013      0.00000
    490       9.4106      0.00000
    491       9.4246      0.00000
    492       9.4315      0.00000
    493       9.4663      0.00000
    494       9.4741      0.00000
    495       9.5000      0.00000
    496       9.5215      0.00000
    497       9.5401      0.00000
    498       9.5436      0.00000
    499       9.5673      0.00000
    500       9.5751      0.00000
    501       9.5859      0.00000
    502       9.5964      0.00000
    503       9.6011      0.00000
    504       9.6137      0.00000
    505       9.6290      0.00000
    506       9.6488      0.00000
    507       9.6533      0.00000
    508       9.6664      0.00000
    509       9.6862      0.00000
    510       9.6993      0.00000
    511       9.7049      0.00000
    512       9.7155      0.00000
    513       9.7227      0.00000
    514       9.7433      0.00000
    515       9.7585      0.00000
    516       9.7852      0.00000
    517       9.8025      0.00000
    518       9.8095      0.00000
    519       9.8291      0.00000
    520       9.8500      0.00000
    521       9.8657      0.00000
    522       9.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.513   0.026   0.020  10.232  -0.034  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.034  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.544  -0.027   0.071  10.274
 -0.030   0.038  10.232  -0.034  -0.027 -12.147   0.046   0.036
  0.082  -0.105  -0.034  10.334   0.071   0.046 -12.285  -0.096
  0.055  -0.070  -0.027   0.071  10.274   0.036  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16949.87544-16761.08583-15824.66956    10.69451    -4.00897   -53.94272
  Hartree  5564.71771  5660.71928  6098.04604     6.85690     4.22049   -25.48812
  E(xc)   -4054.04249 -4053.35080 -4049.00368     0.14516    -0.25260    -0.12010
  Local   -1894.74951 -2163.55972 -3465.60923   -13.15936    -7.95607    73.33635
  n-local -2183.65114 -2183.14099 -2200.13797     0.44008     1.05553    -0.71832
  augment  1164.21103  1163.38203  1164.57683    -0.37850     0.33287     0.51026
  Kinetic 15140.88878 15122.92682 15064.12432    -7.86404     5.51248     6.20199
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.59756   -50.20573   -48.76977    -3.26524    -1.09627    -0.22066
  in kB     -47.52224   -49.09483   -47.69064    -3.19299    -1.07201    -0.21578
  external pressure =      -48.10 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.369E+01 0.101E+03   -.113E+03 0.595E+01 -.127E+03   0.178E+02 -.964E+01 0.266E+02   0.587E-04 0.281E-04 0.241E-03
   0.972E+02 0.412E+01 0.986E+02   -.117E+03 0.379E+01 -.125E+03   0.202E+02 -.790E+01 0.265E+02   0.362E-03 0.430E-03 -.849E-03
   0.107E+03 0.844E+01 0.905E+02   -.125E+03 0.167E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   0.192E-03 0.715E-04 0.517E-03
   -.885E+02 0.440E+01 -.974E+02   0.105E+03 -.158E+02 0.123E+03   -.164E+02 0.114E+02 -.261E+02   -.427E-04 -.167E-03 -.384E-03
   -.113E+03 0.401E+01 -.106E+03   0.132E+03 -.131E+02 0.133E+03   -.191E+02 0.913E+01 -.274E+02   0.117E-03 -.150E-04 0.171E-03
   -.897E+02 -.128E+01 -.995E+02   0.107E+03 -.928E+01 0.127E+03   -.169E+02 0.106E+02 -.274E+02   0.241E-04 -.397E-04 0.894E-04
   -.503E+02 0.787E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.902E+00 0.199E+02 0.265E+02   -.101E-03 0.473E-04 0.228E-03
   -.552E+02 0.761E+02 0.996E+02   0.589E+02 -.968E+02 -.127E+03   -.376E+01 0.207E+02 0.271E+02   -.248E-03 0.186E-04 -.696E-03
   -.631E+02 0.898E+02 0.845E+02   0.634E+02 -.110E+03 -.110E+03   -.332E+00 0.202E+02 0.250E+02   -.361E-03 0.113E-03 0.539E-03
   0.400E+02 -.735E+02 -.994E+02   -.388E+02 0.931E+02 0.126E+03   -.121E+01 -.196E+02 -.265E+02   -.283E-03 -.238E-03 -.471E-03
   0.678E+02 -.885E+02 -.105E+03   -.707E+02 0.109E+03 0.132E+03   0.283E+01 -.206E+02 -.275E+02   -.282E-03 -.474E-03 0.111E-03
   0.451E+02 -.747E+02 -.100E+03   -.446E+02 0.944E+02 0.128E+03   -.494E+00 -.197E+02 -.274E+02   -.110E-03 -.126E-03 0.814E-04
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.987E+01 0.269E+02   -.120E-03 -.233E-03 0.139E-03
   -.356E+02 -.833E+02 0.989E+02   0.524E+02 0.924E+02 -.127E+03   -.167E+02 -.914E+01 0.279E+02   -.334E-03 -.393E-03 -.442E-03
   -.434E+02 -.928E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.854E+01 0.264E+02   -.525E-03 -.743E-03 0.277E-03
   0.405E+02 0.688E+02 -.104E+03   -.575E+02 -.763E+02 0.132E+03   0.170E+02 0.750E+01 -.272E+02   0.131E-04 0.147E-03 -.499E-03
   0.552E+02 0.694E+02 -.102E+03   -.733E+02 -.766E+02 0.130E+03   0.181E+02 0.726E+01 -.285E+02   0.969E-03 0.214E-02 -.212E-03
   0.413E+02 0.764E+02 -.101E+03   -.585E+02 -.850E+02 0.129E+03   0.173E+02 0.869E+01 -.278E+02   0.313E-04 0.184E-03 0.151E-03
   -.913E+02 -.507E+01 0.101E+03   0.109E+03 -.420E+01 -.128E+03   -.172E+02 0.927E+01 0.274E+02   -.155E-03 -.178E-03 0.455E-04
   -.999E+02 -.625E+00 0.981E+02   0.116E+03 -.891E+01 -.127E+03   -.163E+02 0.955E+01 0.287E+02   -.902E-04 -.160E-03 -.555E-03
   -.914E+02 -.624E+00 0.104E+03   0.108E+03 -.904E+01 -.131E+03   -.169E+02 0.966E+01 0.264E+02   -.106E-03 -.119E-03 0.306E-03
   0.856E+02 0.834E+00 -.102E+03   -.102E+03 0.967E+01 0.129E+03   0.160E+02 -.105E+02 -.274E+02   0.141E-03 0.205E-04 0.953E-04
   0.887E+02 0.167E+01 -.910E+02   -.104E+03 0.902E+01 0.118E+03   0.149E+02 -.107E+02 -.273E+02   0.311E-03 0.411E-04 -.983E-03
   0.849E+02 0.601E+01 -.101E+03   -.101E+03 0.387E+01 0.129E+03   0.163E+02 -.987E+01 -.282E+02   0.122E-03 -.336E-04 0.687E-03
   0.516E+02 -.784E+02 0.100E+03   -.517E+02 0.984E+02 -.128E+03   0.390E-01 -.200E+02 0.272E+02   -.575E-04 -.106E-03 0.129E-03
   0.580E+02 -.815E+02 0.995E+02   -.580E+02 0.101E+03 -.128E+03   -.455E-01 -.196E+02 0.283E+02   -.232E-03 -.534E-03 -.435E-03
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.984E+02 -.131E+03   -.142E+00 -.196E+02 0.266E+02   -.806E-05 -.165E-03 0.445E-03
   -.447E+02 0.751E+02 -.101E+03   0.433E+02 -.945E+02 0.128E+03   0.137E+01 0.194E+02 -.272E+02   -.141E-03 0.591E-04 0.952E-04
   -.490E+02 0.807E+02 -.843E+02   0.459E+02 -.100E+03 0.110E+03   0.313E+01 0.194E+02 -.255E+02   -.605E-04 -.785E-04 -.102E-02
   -.502E+02 0.766E+02 -.993E+02   0.496E+02 -.966E+02 0.127E+03   0.577E+00 0.200E+02 -.281E+02   -.207E-03 -.318E-04 0.613E-03
   0.430E+02 0.841E+02 0.100E+03   -.599E+02 -.960E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.601E-04 0.105E-03 0.140E-03
   0.518E+02 0.611E+02 0.107E+03   -.672E+02 -.708E+02 -.133E+03   0.154E+02 0.970E+01 0.260E+02   0.653E-03 0.335E-03 0.430E-03
   0.463E+02 0.809E+02 0.995E+02   -.636E+02 -.912E+02 -.125E+03   0.173E+02 0.102E+02 0.258E+02   -.258E-05 0.476E-04 0.488E-03
   -.447E+02 -.764E+02 -.100E+03   0.623E+02 0.857E+02 0.127E+03   -.176E+02 -.930E+01 -.269E+02   -.174E-03 -.772E-04 0.645E-04
   -.497E+02 -.788E+02 -.104E+03   0.678E+02 0.880E+02 0.129E+03   -.181E+02 -.920E+01 -.254E+02   -.378E-03 -.781E-03 -.738E-03
   -.411E+02 -.841E+02 -.977E+02   0.586E+02 0.953E+02 0.125E+03   -.175E+02 -.112E+02 -.277E+02   -.190E-03 0.272E-03 0.154E-03
   -.647E+02 -.235E+02 -.167E+01   0.905E+02 0.426E+02 0.206E+01   -.258E+02 -.191E+02 -.394E+00   -.120E-03 -.144E-03 0.210E-03
   -.734E+02 -.263E+02 -.109E+02   0.993E+02 0.453E+02 0.124E+02   -.259E+02 -.191E+02 -.150E+01   0.230E-04 -.458E-03 -.855E-03
   -.641E+02 -.249E+02 0.111E+00   0.900E+02 0.439E+02 0.317E+00   -.260E+02 -.190E+02 -.418E+00   -.956E-04 0.851E-04 0.688E-03
   0.617E+02 0.244E+02 0.255E+01   -.875E+02 -.433E+02 -.305E+01   0.259E+02 0.189E+02 0.505E+00   -.208E-03 -.251E-03 -.744E-04
   0.754E+02 0.201E+02 0.487E+00   -.992E+02 -.417E+02 -.900E+00   0.238E+02 0.215E+02 0.412E+00   -.162E-03 -.531E-03 -.306E-03
   0.647E+02 0.229E+02 0.347E+01   -.904E+02 -.420E+02 -.350E+01   0.257E+02 0.191E+02 0.266E-01   -.113E-03 -.774E-04 0.186E-03
   0.523E+02 -.411E+02 -.166E+01   -.818E+02 0.538E+02 0.185E+01   0.295E+02 -.127E+02 -.187E+00   0.822E-04 -.144E-03 0.204E-03
   0.528E+02 -.361E+02 -.647E+01   -.821E+02 0.499E+02 0.625E+01   0.293E+02 -.138E+02 0.217E+00   0.311E-03 -.384E-03 -.626E-03
   0.503E+02 -.501E+02 0.323E+01   -.796E+02 0.630E+02 -.273E+01   0.293E+02 -.129E+02 -.493E+00   0.250E-03 -.319E-03 0.347E-03
   -.524E+02 0.469E+02 0.214E+01   0.817E+02 -.596E+02 -.254E+01   -.293E+02 0.128E+02 0.392E+00   0.519E-04 0.997E-04 -.119E-03
   -.600E+02 0.181E+02 0.412E+01   0.907E+02 -.292E+02 -.451E+01   -.307E+02 0.111E+02 0.394E+00   -.496E-03 0.766E-03 0.338E-04
   -.523E+02 0.425E+02 0.308E+01   0.818E+02 -.554E+02 -.312E+01   -.295E+02 0.128E+02 0.374E-01   0.581E-04 -.125E-04 0.272E-03
   0.115E+02 0.662E+02 0.422E+01   -.773E+01 -.980E+02 -.458E+01   -.375E+01 0.318E+02 0.353E+00   -.198E-05 0.143E-03 0.140E-03
   0.969E+01 0.696E+02 0.308E+01   -.504E+01 -.101E+03 -.373E+01   -.466E+01 0.316E+02 0.650E+00   0.329E-03 0.189E-03 -.903E-03
   0.954E+01 0.706E+02 0.103E+02   -.578E+01 -.102E+03 -.109E+02   -.378E+01 0.319E+02 0.514E+00   0.176E-03 -.131E-03 0.475E-03
   -.898E+01 -.702E+02 -.808E+01   0.551E+01 0.102E+03 0.892E+01   0.347E+01 -.321E+02 -.836E+00   -.144E-03 0.149E-03 -.111E-03
   0.129E+02 -.577E+02 -.474E+01   -.202E+02 0.890E+02 0.493E+01   0.730E+01 -.313E+02 -.197E+00   0.116E-05 0.985E-04 -.104E-03
   -.109E+02 -.661E+02 -.260E+01   0.710E+01 0.980E+02 0.325E+01   0.375E+01 -.318E+02 -.647E+00   -.242E-04 0.570E-04 0.318E-03
   -.860E+02 0.132E+02 0.554E+01   0.114E+03 0.155E+01 -.655E+01   -.285E+02 -.148E+02 0.100E+01   -.388E-04 -.226E-04 0.151E-03
   -.832E+02 0.621E+01 0.192E+02   0.111E+03 0.938E+01 -.226E+02   -.280E+02 -.156E+02 0.339E+01   0.851E-04 -.645E-04 -.463E-03
   -.874E+02 0.171E+02 0.481E+01   0.116E+03 -.215E+01 -.540E+01   -.285E+02 -.150E+02 0.587E+00   0.228E-03 0.153E-04 0.409E-03
   0.858E+02 -.136E+02 -.404E+01   -.114E+03 -.118E+01 0.389E+01   0.286E+02 0.147E+02 0.142E+00   0.143E-03 -.819E-04 -.716E-04
   0.653E+02 0.103E+02 -.193E+02   -.914E+02 -.270E+02 0.213E+02   0.262E+02 0.166E+02 -.202E+01   0.490E-03 -.131E-03 0.298E-04
   0.851E+02 -.121E+02 0.299E+01   -.114E+03 -.270E+01 -.313E+01   0.284E+02 0.148E+02 0.146E+00   0.133E-03 -.384E-04 0.341E-03
   0.320E+02 -.809E+02 0.535E+01   -.591E+02 0.981E+02 -.636E+01   0.270E+02 -.172E+02 0.101E+01   -.577E-04 -.143E-03 0.190E-03
   0.314E+02 -.771E+02 0.605E+01   -.587E+02 0.942E+02 -.868E+01   0.272E+02 -.171E+02 0.263E+01   -.203E-03 -.219E-03 -.430E-03
   0.321E+02 -.869E+02 0.510E+01   -.594E+02 0.104E+03 -.570E+01   0.273E+02 -.175E+02 0.602E+00   -.172E-03 -.149E-03 0.651E-03
   -.334E+02 0.829E+02 -.237E+01   0.606E+02 -.100E+03 0.197E+01   -.272E+02 0.175E+02 0.401E+00   0.277E-04 -.139E-03 0.347E-04
   -.553E+02 0.522E+02 -.218E+01   0.834E+02 -.657E+02 0.305E+01   -.281E+02 0.136E+02 -.873E+00   0.149E-03 -.150E-03 -.219E-03
   -.320E+02 0.799E+02 0.125E+01   0.591E+02 -.971E+02 -.122E+01   -.271E+02 0.172E+02 -.301E-01   -.479E-04 -.747E-04 0.218E-03
   0.551E+02 0.674E+02 -.237E+01   -.565E+02 -.994E+02 0.238E+01   0.141E+01 0.320E+02 -.120E-01   0.587E-06 0.457E-04 0.282E-03
   0.659E+02 0.695E+02 -.102E+02   -.686E+02 -.102E+03 0.106E+02   0.267E+01 0.322E+02 -.438E+00   0.142E-04 0.206E-03 -.794E-03
   0.550E+02 0.639E+02 -.637E+01   -.563E+02 -.959E+02 0.793E+01   0.138E+01 0.320E+02 -.154E+01   0.109E-03 0.359E-03 0.663E-03
   -.516E+02 -.669E+02 0.979E+01   0.529E+02 0.988E+02 -.119E+02   -.132E+01 -.319E+02 0.211E+01   -.121E-04 -.202E-03 -.186E-03
   -.422E+02 -.666E+02 0.198E+02   0.424E+02 0.984E+02 -.241E+02   -.192E+00 -.318E+02 0.426E+01   0.639E-03 -.522E-03 -.635E-03
   -.545E+02 -.686E+02 0.953E+01   0.559E+02 0.101E+03 -.106E+02   -.139E+01 -.321E+02 0.109E+01   0.470E-04 -.557E-04 0.978E-04
   -.116E+00 0.224E+00 0.310E+02   0.305E+00 0.218E+00 -.639E+02   -.191E+00 -.444E+00 0.329E+02   -.779E-04 -.154E-04 0.175E-03
   -.684E+01 -.118E+02 0.193E+02   0.109E+02 0.210E+02 -.514E+02   -.404E+01 -.912E+01 0.318E+02   0.460E-04 0.735E-03 -.265E-02
   0.218E+01 0.320E+01 0.512E+02   -.207E+01 -.267E+01 -.841E+02   -.111E+00 -.525E+00 0.328E+02   -.185E-03 -.967E-04 0.740E-03
   -.521E+00 -.609E+00 0.285E+02   0.110E+01 0.181E+01 -.613E+02   -.586E+00 -.120E+01 0.328E+02   -.145E-03 -.960E-05 -.529E-04
   0.397E+02 0.903E+02 -.148E+01   -.514E+02 -.122E+03 -.176E+02   0.117E+02 0.322E+02 0.191E+02   0.294E-03 0.195E-02 -.484E-03
   0.304E+00 0.127E+00 0.349E+02   -.254E+00 0.277E+00 -.677E+02   -.519E-01 -.406E+00 0.329E+02   -.844E-04 -.242E-04 0.239E-03
   0.106E+03 0.458E+02 0.426E+01   -.104E+03 -.466E+02 -.416E+01   -.190E+01 0.817E+00 -.977E-01   0.105E-03 0.161E-03 0.359E-03
   0.991E+02 0.339E+02 -.207E+02   -.972E+02 -.348E+02 0.197E+02   -.190E+01 0.898E+00 0.998E+00   0.384E-05 0.264E-03 -.198E-02
   0.114E+03 0.510E+02 0.207E+02   -.112E+03 -.518E+02 -.198E+02   -.185E+01 0.769E+00 -.866E+00   0.182E-03 0.448E-03 0.129E-02
   -.108E+03 -.484E+02 -.410E+01   0.106E+03 0.491E+02 0.363E+01   0.199E+01 -.760E+00 0.461E+00   -.135E-03 -.212E-03 -.977E-04
   -.115E+03 -.736E+02 -.969E+01   0.113E+03 0.725E+02 0.967E+01   0.290E+01 0.111E+01 0.500E-02   -.898E-03 -.113E-02 -.474E-03
   -.107E+03 -.464E+02 0.176E+02   0.105E+03 0.472E+02 -.170E+02   0.201E+01 -.789E+00 -.562E+00   -.922E-04 -.117E-03 0.381E-03
   -.966E+02 0.694E+02 0.510E+01   0.963E+02 -.673E+02 -.505E+01   0.343E+00 -.208E+01 -.463E-01   -.934E-04 0.670E-04 0.294E-03
   -.930E+02 0.636E+02 -.176E+02   0.928E+02 -.619E+02 0.165E+02   0.204E+00 -.176E+01 0.108E+01   -.212E-03 0.649E-05 -.113E-02
   -.986E+02 0.796E+02 0.285E+02   0.985E+02 -.775E+02 -.277E+02   0.118E+00 -.205E+01 -.804E+00   -.286E-03 -.131E-03 0.963E-03
   0.907E+02 -.713E+02 -.110E+01   -.905E+02 0.692E+02 0.915E+00   -.284E+00 0.213E+01 0.189E+00   0.158E-03 0.274E-03 -.208E-03
   0.109E+03 -.368E+02 -.620E+01   -.107E+03 0.349E+02 0.637E+01   -.237E+01 0.184E+01 -.176E+00   0.438E-03 0.369E-03 -.212E-03
   0.953E+02 -.699E+02 0.130E+02   -.950E+02 0.677E+02 -.125E+02   -.317E+00 0.213E+01 -.521E+00   0.851E-04 0.925E-04 0.474E-03
   -.112E+02 -.118E+03 0.613E+01   0.961E+01 0.117E+03 -.601E+01   0.162E+01 0.134E+01 -.120E+00   -.928E-04 -.109E-03 0.267E-03
   -.795E+01 -.114E+03 -.166E+02   0.655E+01 0.113E+03 0.159E+02   0.138E+01 0.145E+01 0.695E+00   -.541E-03 -.537E-03 -.132E-02
   -.761E+01 -.121E+03 0.349E+02   0.599E+01 0.120E+03 -.339E+02   0.163E+01 0.121E+01 -.994E+00   -.170E-03 -.405E-03 0.128E-02
   0.137E+02 0.112E+03 -.515E+01   -.121E+02 -.111E+03 0.473E+01   -.167E+01 -.129E+01 0.416E+00   -.822E-04 0.149E-03 -.427E-04
   -.474E+02 0.108E+03 -.678E+01   0.463E+02 -.105E+03 0.667E+01   0.113E+01 -.277E+01 0.102E+00   -.714E-03 0.547E-04 -.305E-03
   0.115E+02 0.117E+03 0.125E+02   -.990E+01 -.116E+03 -.121E+02   -.164E+01 -.131E+01 -.474E+00   -.135E-03 0.744E-04 0.381E-03
   0.515E+01 0.662E+01 -.696E+02   -.494E+01 -.652E+01 0.692E+02   -.213E+00 -.103E+00 0.482E+00   0.338E-03 -.138E-03 -.921E-03
   -.109E+02 -.813E+01 -.304E+02   0.105E+02 0.790E+01 0.314E+02   0.343E+00 0.223E+00 -.974E+00   0.628E-03 -.446E-03 0.641E-03
   0.258E+01 0.386E-01 -.453E+02   -.251E+01 -.398E-01 0.457E+02   -.665E-01 -.317E-02 -.414E+00   0.132E-03 -.608E-04 0.237E-03
   0.515E+00 0.130E+02 0.366E+02   -.393E+00 -.128E+02 -.373E+02   -.120E+00 -.289E+00 0.773E+00   -.163E-03 0.123E-04 -.859E-03
   0.252E+01 -.736E+01 0.669E+02   -.286E+01 0.745E+01 -.660E+02   0.343E+00 -.787E-01 -.935E+00   -.113E-04 0.368E-03 0.454E-03
   -.138E+01 -.525E+00 0.584E+02   0.136E+01 0.531E+00 -.583E+02   0.127E-01 -.590E-02 -.147E+00   0.732E-05 0.145E-04 0.261E-03
   0.433E+01 0.992E-01 -.604E+02   -.420E+01 -.115E+00 0.602E+02   -.126E+00 0.124E-01 0.192E+00   -.359E-04 0.181E-05 0.377E-03
   0.996E+01 -.178E+02 -.646E+02   -.102E+02 0.176E+02 0.638E+02   0.249E+00 0.241E+00 0.774E+00   0.603E-05 0.453E-03 -.102E-02
   0.399E+01 -.218E+01 -.376E+02   -.394E+01 0.216E+01 0.385E+02   -.488E-01 0.118E-01 -.843E+00   0.774E-04 0.113E-03 0.677E-03
   -.464E+01 0.414E+01 0.443E+02   0.460E+01 -.409E+01 -.447E+02   0.315E-01 -.528E-01 0.443E+00   0.267E-03 -.961E-04 0.327E-03
   -.755E+01 0.229E+02 0.295E+02   0.765E+01 -.228E+02 -.305E+02   -.106E+00 -.105E+00 0.980E+00   0.808E-03 -.185E-03 -.851E-03
   -.480E+01 -.209E+01 0.706E+02   0.466E+01 0.211E+01 -.701E+02   0.140E+00 -.157E-01 -.532E+00   0.172E-03 -.111E-03 0.697E-03
   0.104E+02 0.414E+02 0.202E+01   -.114E+02 -.407E+02 -.185E+01   0.101E+01 -.781E+00 -.152E+00   0.530E-04 0.731E-04 0.160E-03
   0.115E+02 0.380E+02 0.535E+01   -.126E+02 -.374E+02 -.536E+01   0.108E+01 -.694E+00 0.298E-01   0.201E-03 0.139E-03 -.629E-03
   0.861E+01 0.459E+02 0.255E+01   -.960E+01 -.451E+02 -.209E+01   0.988E+00 -.864E+00 -.512E+00   0.183E-03 0.218E-04 0.485E-03
   -.699E+01 -.426E+02 -.722E+00   0.797E+01 0.418E+02 0.532E+00   -.985E+00 0.738E+00 0.209E+00   0.994E-05 0.349E-04 -.802E-04
   -.187E+02 -.299E+02 -.639E+01   0.205E+02 0.289E+02 0.625E+01   -.185E+01 0.960E+00 0.112E+00   0.943E-04 -.211E-04 -.160E-03
   -.991E+01 -.406E+02 0.317E+01   0.109E+02 0.398E+02 -.276E+01   -.102E+01 0.737E+00 -.390E+00   0.186E-04 0.224E-04 0.190E-03
   -.412E+02 -.129E+02 0.175E+01   0.410E+02 0.117E+02 -.163E+01   0.187E+00 0.126E+01 -.997E-01   -.106E-04 -.182E-04 0.146E-03
   -.427E+02 -.159E+02 0.159E+01   0.425E+02 0.146E+02 -.208E+01   0.293E+00 0.131E+01 0.536E+00   -.445E-04 -.690E-04 -.600E-03
   -.444E+02 -.134E+02 0.813E+00   0.441E+02 0.123E+02 -.152E+00   0.316E+00 0.113E+01 -.669E+00   -.873E-04 0.615E-04 0.496E-03
   0.401E+02 0.135E+02 0.153E+00   -.399E+02 -.123E+02 -.121E+00   -.225E+00 -.122E+01 -.240E-02   -.408E-05 -.117E-03 -.777E-04
   0.470E+02 -.254E+01 -.169E+01   -.470E+02 0.464E+01 0.179E+01   0.815E-02 -.207E+01 -.147E+00   -.132E-03 -.329E-03 -.188E-03
   0.408E+02 0.125E+02 0.286E+01   -.407E+02 -.111E+02 -.252E+01   -.159E+00 -.129E+01 -.351E+00   -.110E-04 -.705E-04 0.194E-03
   0.314E+02 -.283E+02 0.110E+00   -.302E+02 0.288E+02 0.511E-01   -.113E+01 -.521E+00 -.141E+00   -.121E-04 -.437E-04 0.171E-03
   0.325E+02 -.285E+02 -.743E+01   -.317E+02 0.288E+02 0.711E+01   -.807E+00 -.302E+00 0.357E+00   -.252E-04 -.804E-04 -.403E-03
   0.311E+02 -.357E+02 0.423E+01   -.299E+02 0.362E+02 -.355E+01   -.122E+01 -.473E+00 -.722E+00   -.102E-03 -.197E-04 0.331E-03
   -.298E+02 0.278E+02 0.114E+01   0.286E+02 -.284E+02 -.131E+01   0.118E+01 0.608E+00 0.169E+00   0.660E-04 0.941E-04 -.416E-04
   -.178E+02 0.113E+02 0.902E+01   0.175E+02 -.118E+02 -.710E+01   0.284E+00 0.558E+00 -.189E+01   0.341E-03 0.553E-03 -.119E-03
   -.317E+02 0.286E+02 0.327E+01   0.305E+02 -.290E+02 -.284E+01   0.115E+01 0.448E+00 -.428E+00   0.364E-04 0.722E-04 0.188E-03
   0.110E+01 0.207E+01 -.744E+02   -.125E+01 -.233E+01 0.823E+02   0.143E+00 0.258E+00 -.785E+01   -.169E-04 0.167E-04 -.435E-04
   -.174E+00 -.477E+01 -.769E+02   0.718E+00 0.664E+01 0.846E+02   -.559E+00 -.191E+01 -.780E+01   0.739E-05 0.136E-03 0.186E-03
   0.293E-01 0.584E+00 -.750E+02   -.374E-01 -.670E+00 0.828E+02   0.572E-02 0.822E-01 -.784E+01   -.102E-04 -.198E-05 0.277E-04
   0.363E+00 0.882E+00 -.751E+02   -.413E+00 -.979E+00 0.830E+02   0.478E-01 0.945E-01 -.785E+01   -.940E-05 0.289E-05 0.174E-04
   -.836E+01 -.148E+02 0.310E+02   0.101E+02 0.194E+02 -.342E+02   -.170E+01 -.448E+01 0.328E+01   0.485E-04 0.204E-03 -.891E-04
   0.388E+00 0.146E+01 -.734E+02   -.421E+00 -.163E+01 0.812E+02   0.339E-01 0.171E+00 -.785E+01   -.243E-04 -.113E-04 0.114E-03
   0.691E+01 0.154E+02 -.739E+02   -.786E+01 -.175E+02 0.819E+02   0.981E+00 0.216E+01 -.769E+01   -.758E-04 -.435E-04 -.168E-03
 -----------------------------------------------------------------------------------------------
   -.506E+01 -.139E+02 -.137E+03   -.223E-12 -.707E-12 -.554E-12   0.507E+01 0.139E+02 0.137E+03   0.385E-03 -.468E-03 -.299E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84078      0.70405      0.43091        -0.005145      0.001695     -0.005375
      2.72870      0.62992      7.38534        -0.003550      0.014527     -0.024361
      2.84264      0.68129     14.24983        -0.004245      0.001987      0.005784
      1.89840      7.53379      6.37865        -0.009541      0.006970     -0.017828
      2.08134      7.56986     13.26229         0.014736      0.009997      0.001398
      1.90119      7.55457     20.20913        -0.004216      0.004195     -0.013419
      7.56915      2.12541      0.44541        -0.003992     -0.002702     -0.002796
      7.67052      2.09057      7.39942        -0.012137     -0.007749     -0.020202
      7.48620      2.13141     14.28038         0.001841     -0.003858      0.001519
     -2.68469      6.12615      6.36114        -0.012706     -0.014583     -0.015292
     -2.88192      6.22086     13.22855        -0.014306      0.000360      0.006062
     -2.72201      6.14172     20.19457        -0.006851     -0.008009     -0.005557
      3.94971      5.45730      0.41994         0.002827     -0.005754     -0.011036
      3.93752      5.36486      7.32375         0.009281      0.007184     -0.019547
      3.92307      5.34289     14.19787        -0.003328     -0.013319      0.002814
      0.83481      2.93291      6.41825         0.008497      0.000194     -0.020415
      0.78743      2.80373     13.36962         0.031587      0.061258     -0.011946
      0.83670      2.90157     20.22908         0.007102      0.005773     -0.009010
      1.92661      7.61299      3.88299        -0.003280      0.000385     -0.002280
      1.94872      7.55201     10.77558        -0.010110      0.007955      0.014442
      1.91927      7.58752     17.70722        -0.004283      0.001044     -0.000073
      2.93098      0.73449      2.93309         0.005438     -0.002631     -0.008968
      3.01327      0.71931      9.87729        -0.004847      0.000619     -0.005873
      2.90624      0.68146     16.75124        -0.013243      0.009155      0.029697
     -2.71514      6.15697      3.86036        -0.007423     -0.000975     -0.005343
     -2.74816      6.16983     10.74425        -0.003804     -0.021254      0.024304
     -2.73662      6.15033     17.69156        -0.002579     -0.010510      0.012645
      7.46354      2.16590      2.94453        -0.007382      0.007324     -0.015071
      7.35244      2.17989      9.87688         0.006680      0.006309     -0.031479
      7.45343      2.15619     16.77888        -0.008023     -0.014331      0.015409
      0.82916      2.73588      3.91935         0.005303     -0.000519      0.003130
      0.75865      2.43589     10.92593         0.007868      0.000677      0.034322
      0.81788      2.80147     17.73092         0.004928     -0.005536      0.009789
      3.96669      5.43735      2.92173        -0.006484     -0.004444     -0.015816
      3.96686      5.39861      9.83462        -0.004349     -0.018709     -0.016371
      3.95021      5.46686     16.70879         0.019138      0.023901      0.018510
     -0.83465      4.03886      1.69991        -0.016560     -0.012120     -0.000863
     -0.83188      4.01853      8.69462        -0.022064     -0.030165     -0.007734
     -0.86703      4.02715     15.51707        -0.024374     -0.018811      0.011251
      5.63363      4.26228      5.10038        -0.019751     -0.020195     -0.001205
      5.66978      4.19471     11.99674        -0.000642     -0.025033     -0.001453
      5.61967      4.25581     18.93776        -0.019706     -0.016697     -0.002959
      1.71855      5.53911      1.68153         0.006744     -0.006102     -0.003622
      1.71762      5.55352      8.59792         0.020500     -0.018181     -0.004426
      1.70569      5.50544     15.47761         0.036864     -0.012800      0.003253
      3.06531      2.74624      5.14701         0.026147     -0.010665     -0.003116
      3.03490      2.64093     12.07854        -0.030796      0.020389      0.003791
      3.06693      2.75042     18.95239         0.020194     -0.010980      0.000749
     -0.85033      7.00770      1.65704        -0.006304      0.019846     -0.003148
     -0.81945      6.99856      8.56432        -0.011013      0.034160     -0.006260
     -0.86284      6.96732     15.45835        -0.010614      0.029559     -0.002433
      5.66964      1.30109      5.17232        -0.009840      0.037437     -0.001363
      5.66364      1.24342     12.06769        -0.007879      0.033073      0.002183
      5.64451      1.28279     18.97195        -0.006095      0.025038      0.002521
      5.03821      1.04629      1.61916         0.004872      0.004103     -0.003991
      5.00552      1.06017      8.42606         0.004543     -0.000374      0.004516
      5.02756      1.00883     15.44992         0.016807      0.008440     -0.004311
     -0.24622      7.26919      5.11976         0.016877      0.011287     -0.000863
     -0.13206      7.17692     12.12342         0.016421      0.009504      0.007773
     -0.24430      7.24410     18.94118         0.010540      0.008332      0.005416
      6.15850      3.84930      1.62901        -0.012221      0.000967     -0.002457
      6.16353      3.84027      8.46603        -0.015921      0.002863      0.000920
      6.12628      3.85461     15.48482        -0.003562     -0.007186      0.004552
     -1.35629      4.42863      5.09396        -0.005152     -0.005081      0.000578
     -1.37392      4.54653     12.07352         0.014348     -0.008814      0.002135
     -1.37126      4.44206     18.93529        -0.005733     -0.005564      0.001530
      3.16273      3.41789      1.66881         0.001141     -0.004622      0.000693
      3.09019      3.38408      8.62775         0.007172      0.008841     -0.013013
      3.14917      3.38257     15.54136         0.009372      0.007345      0.015614
      1.61922      4.86437      5.04375         0.001556     -0.023743     -0.004284
      1.55203      4.69583     11.88957         0.011491     -0.028223     -0.017892
      1.62964      4.87563     18.90357         0.004622     -0.008423     -0.004717
      0.01131      0.01166      1.90529        -0.002067     -0.002314      0.010621
      4.72991      8.20150      8.79571         0.038332      0.078024     -0.239236
      4.76887      8.27730     15.74270         0.000098      0.001969     -0.035915
      0.00307     -0.01037      5.37548        -0.003124     -0.000226     -0.006124
      9.62771      0.20351     12.04716         0.020956      0.056308      0.062874
      0.00514      0.00993     19.16754        -0.001440     -0.001761      0.013355
      1.20367      2.08145      1.67370        -0.003828     -0.002092      0.000210
      1.13220      2.00876      8.53976         0.002348      0.010674     -0.002854
      1.20525      2.05048     15.57932         0.000886      0.004776      0.000214
      3.57496      6.19932      5.08979        -0.004492     -0.000586     -0.001535
      3.52668      6.04250     12.01668         0.009288      0.013582     -0.012646
      3.58602      6.20506     18.95097        -0.002096      0.000931     -0.001641
      7.16991      0.01244      1.66113        -0.000779     -0.004696      0.001917
      7.11933     -0.00137      8.51582         0.007302     -0.009239      0.007093
      7.16813      0.00129     15.53412        -0.001972     -0.007183     -0.004404
      2.38676      0.00809      5.09160        -0.001589     -0.008470      0.001713
      2.64897     -0.02025     12.03685        -0.000077     -0.008352     -0.003541
      2.39989      0.00166     18.96487        -0.002254     -0.005953     -0.001613
     -3.57395      6.21081      1.65049        -0.000415      0.000275      0.002122
     -3.56278      6.18315      8.48653        -0.011273      0.002550      0.010284
      5.96095      6.21381     15.50897         0.008398      0.000332     -0.005722
     -1.19364      2.06193      5.10861         0.002324      0.001107     -0.001435
      7.96608      2.29244     12.06526        -0.012175      0.000700     -0.003383
     -1.19298      2.08161     18.97737         0.003512     -0.001051      0.000696
      0.02657      5.48984      6.82427        -0.003046     -0.000579      0.001799
      0.03318      5.42671     13.82018         0.007778     -0.012133     -0.000642
      0.01853      5.50877     20.69267        -0.000481     -0.004296     -0.000378
      4.73908      2.84274      6.79078         0.002099     -0.011622      0.004177
      4.73186      2.77085     13.80434        -0.002705      0.004013     -0.000684
      4.77013      2.78520     20.66955        -0.002927      0.000471      0.001626
      4.79908      2.74613      3.38516        -0.001757     -0.003551     -0.001046
      4.75545      2.70583     10.25014        -0.000832     -0.001440     -0.000511
      4.79298      2.72965     17.26537         0.001201     -0.009600     -0.003037
     -0.00971      5.56143      3.36522        -0.002667     -0.000263      0.002936
     -0.00967      5.59292     10.26443        -0.003998      0.008706     -0.004537
     -0.01287      5.53034     17.23523        -0.003263      0.003833     -0.005584
      3.68515      0.26640      1.65909        -0.008865     -0.035572      0.015310
      3.67517      0.25051      8.54923         0.026417     -0.054078      0.021990
      3.67569      0.22807     15.48684        -0.001245     -0.067144     -0.045698
      1.11274      8.04008      5.13412        -0.007630     -0.080748      0.019435
      1.20124      7.99491     12.06078         0.001121     -0.062240     -0.025989
      1.10920      8.02493     18.96241        -0.001308     -0.052305      0.016372
      7.50963      3.06689      1.67972         0.023524     -0.005190      0.021670
      7.50496      3.05671      8.59539         0.043543     -0.000390      0.046856
      7.47171      3.06532     15.52794         0.022039      0.033794     -0.007472
     -2.70194      5.22059      5.09829         0.013387      0.026731      0.029219
     -2.76253      5.27452     12.01083        -0.002497      0.036010     -0.046625
     -2.72309      5.22548     18.94398         0.018890      0.031649     -0.010684
      3.16398      4.98046      1.67407        -0.009801      0.005444      0.020918
      3.14224      4.94631      8.59070        -0.034144     -0.017430      0.035663
      3.15156      4.94412     15.49472        -0.057042     -0.004655     -0.042250
      1.61889      3.30348      5.12592        -0.049198      0.026678      0.002856
      1.56920      3.14644     12.07635         0.029805      0.037572      0.023976
      1.62417      3.31461     18.95901        -0.039219      0.005252      0.003312
     -4.79087      8.22893      6.35300        -0.000815      0.004185     -0.000152
      0.15231      0.46016     12.99314        -0.014321     -0.038453     -0.036657
      0.00431     -0.00079     20.14682        -0.002410     -0.004196     -0.011717
      0.00535     -0.00059      2.88381        -0.001678     -0.001804     -0.012066
      0.38290      1.03856     11.50547         0.018519      0.051942      0.040456
      4.76461      8.25635     16.72191         0.000399     -0.001917      0.020327
      4.61095      7.93911      9.72294         0.025878      0.049989      0.256646
 -----------------------------------------------------------------------------------
    total drift:                                0.008206     -0.008943     -0.015075


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70669265 eV

  energy  without entropy=     -941.70669265  energy(sigma->0) =     -941.70669265
 
 d Force =-0.1258727E-01[-0.167E-01,-0.843E-02]  d Energy =-0.1274562E-01 0.158E-03
 d Force = 0.3788382E+01[ 0.381E+01, 0.377E+01]  d Ewald  = 0.3787091E+01 0.129E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.59756     -3.26524     -0.22066
     -3.26524    -50.20573     -1.09627
     -0.22066     -1.09627    -48.76977
  FORCES: max atom, RMS     0.262746    0.043375
  FORCE total and by dimension    0.500230    0.256646
  Stress total and by dimension   85.350178   50.205729
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.121E-01   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.7467
 eigenvalue spectrum of G is  7.0347  1.1862  0.0193


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61476.09 KBytes
  max/ min on nodes  :       5763.63       4785.97

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.56: real time   14.63


----------------------------------------- Iteration   85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2567144E-02  (-0.3107535E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8733743 magnetization 

 Broyden mixing:
  rms(total) = 0.20982E-01    rms(broyden)= 0.20933E-01
  rms(prec ) = 0.21245E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.08988578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.05694363
  PAW double counting   =    101761.92828556  -101758.15239723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.09856927
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70925955 eV

  energy without entropy =     -941.70925955  energy(sigma->0) =     -941.70925955


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7506274E-03  (-0.9275258E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8731154 magnetization 

 Broyden mixing:
  rms(total) = 0.75599E-02    rms(broyden)= 0.75419E-02
  rms(prec ) = 0.79433E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1037
  1.1037

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.16751463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06203688
  PAW double counting   =    101771.12896242  -101767.35224699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.02761141
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71001018 eV

  energy without entropy =     -941.71001018  energy(sigma->0) =     -941.71001018


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.78: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.19: real time    1.20

 eigenvalue-minimisations  :  4415
 total energy-change (2. order) : 0.1054162E-03  (-0.2922416E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8732958 magnetization 

 Broyden mixing:
  rms(total) = 0.41381E-02    rms(broyden)= 0.41350E-02
  rms(prec ) = 0.43741E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5957
  1.0072  2.1843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.18032385
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06194927
  PAW double counting   =    101773.06361309  -101769.28770717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.01379964
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70990476 eV

  energy without entropy =     -941.70990476  energy(sigma->0) =     -941.70990476


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4142
 total energy-change (2. order) : 0.2656943E-04  (-0.1828183E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8734991 magnetization 

 Broyden mixing:
  rms(total) = 0.10101E-02    rms(broyden)= 0.10074E-02
  rms(prec ) = 0.10959E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4586
  2.2340  1.0709  1.0709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.19910724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06219491
  PAW double counting   =    101775.61828851  -101771.84398124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.99363668
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70987819 eV

  energy without entropy =     -941.70987819  energy(sigma->0) =     -941.70987819


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.93
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.34

 eigenvalue-minimisations  :  4974
 total energy-change (2. order) : 0.3249181E-05  (-0.1715217E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8734573 magnetization 

 Broyden mixing:
  rms(total) = 0.52187E-03    rms(broyden)= 0.52134E-03
  rms(prec ) = 0.56081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4109
  2.4215  0.9262  1.1479  1.1479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.20328837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06252441
  PAW double counting   =    101776.18956645  -101772.41562250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.98941848
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70987494 eV

  energy without entropy =     -941.70987494  energy(sigma->0) =     -941.70987494


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   85(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.52
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2731
 total energy-change (2. order) : 0.3138848E-06  (-0.2469589E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8734573 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49534.42203692
  -Hartree energ DENC   =    -17324.20386901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06257568
  PAW double counting   =    101776.55037572  -101772.77667715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.98864342
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70987463 eV

  energy without entropy =     -941.70987463  energy(sigma->0) =     -941.70987463


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2377       2 -71.5347       3 -71.5898       4 -71.3432       5 -71.8515
       6 -71.2568       7 -71.2270       8 -71.5033       9 -71.6623      10 -71.3370
      11 -71.7762      12 -71.2535      13 -71.2343      14 -71.5190      15 -71.6346
      16 -71.3379      17 -71.8385      18 -71.2651      19 -71.2864      20 -71.8362
      21 -71.3431      22 -71.2096      23 -71.5944      24 -71.4647      25 -71.3139
      26 -71.7954      27 -71.3301      28 -71.2072      29 -71.6591      30 -71.4932
      31 -71.2867      32 -72.2221      33 -71.3626      34 -71.2068      35 -71.6036
      36 -71.4693      37 -71.4478      38 -71.7984      39 -71.7811      40 -71.5525
      41 -72.1007      42 -71.5309      43 -71.4427      44 -71.7471      45 -71.7975
      46 -71.5632      47 -72.0656      48 -71.5394      49 -71.4567      50 -71.7864
      51 -71.7528      52 -71.5278      53 -72.1507      54 -71.5315      55 -71.4310
      56 -71.7582      57 -71.7282      58 -71.5088      59 -72.1894      60 -71.5057
      61 -71.4216      62 -71.7564      63 -71.7420      64 -71.5181      65 -72.1243
      66 -71.5043      67 -71.4257      68 -71.7327      69 -71.7537      70 -71.5279
      71 -72.1723      72 -71.5140      73 -70.9020      74 -71.2774      75 -71.1927
      76 -70.9923      77 -73.9607      78 -70.9740      79 -44.3025      80 -44.7624
      81 -44.5274      82 -44.4145      83 -45.2989      84 -44.4090      85 -44.3052
      86 -44.5847      87 -44.5965      88 -44.4056      89 -44.9878      90 -44.3694
      91 -44.3044      92 -44.6141      93 -44.6207      94 -44.3991      95 -45.1269
      96 -44.3704      97 -44.8526      98 -45.0688      99 -44.6446     100 -44.6793
     101 -45.0457     102 -44.5722     103 -44.6659     104 -45.1223     105 -44.7821
     106 -44.5658     107 -44.9872     108 -44.7399     109 -86.2677     110 -86.5982
     111 -86.5678     112 -86.3535     113 -86.9301     114 -86.3445     115 -86.2633
     116 -86.6123     117 -86.5957     118 -86.3621     119 -86.8752     120 -86.3413
     121 -86.2631     122 -86.5892     123 -86.5965     124 -86.3659     125 -87.0170
     126 -86.3542     127 -35.7126     128 -37.8286     129 -35.6852     130 -35.6305
     131 -36.6736     132 -35.8720     133 -36.1237
 
 
 
 E-fermi :   2.3188     XC(G=0): -10.0022     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4141      2.00000
      2     -36.2746      2.00000
      3     -36.2303      2.00000
      4     -36.1902      2.00000
      5     -36.1623      2.00000
      6     -36.1311      2.00000
      7     -36.1131      2.00000
      8     -35.9596      2.00000
      9     -35.8969      2.00000
     10     -35.8788      2.00000
     11     -35.8578      2.00000
     12     -35.8082      2.00000
     13     -35.7746      2.00000
     14     -35.7567      2.00000
     15     -35.7441      2.00000
     16     -35.7420      2.00000
     17     -35.7229      2.00000
     18     -35.7140      2.00000
     19     -35.6908      2.00000
     20     -35.6855      2.00000
     21     -35.6610      2.00000
     22     -35.5391      2.00000
     23     -35.5322      2.00000
     24     -35.5290      2.00000
     25     -35.5223      2.00000
     26     -35.4968      2.00000
     27     -35.4947      2.00000
     28     -35.4309      2.00000
     29     -35.4286      2.00000
     30     -35.4264      2.00000
     31     -18.8473      2.00000
     32     -18.6525      2.00000
     33     -18.5931      2.00000
     34     -18.4547      2.00000
     35     -18.3555      2.00000
     36     -18.3160      2.00000
     37     -18.3108      2.00000
     38     -18.2810      2.00000
     39     -18.2381      2.00000
     40     -18.2242      2.00000
     41     -18.0943      2.00000
     42     -18.0778      2.00000
     43     -18.0437      2.00000
     44     -18.0349      2.00000
     45     -18.0191      2.00000
     46     -18.0135      2.00000
     47     -17.9642      2.00000
     48     -17.8846      2.00000
     49     -17.8808      2.00000
     50     -17.7011      2.00000
     51     -17.6152      2.00000
     52     -17.5703      2.00000
     53     -17.5322      2.00000
     54     -17.5055      2.00000
     55     -17.4519      2.00000
     56     -17.4451      2.00000
     57     -17.4125      2.00000
     58     -17.3711      2.00000
     59     -17.3589      2.00000
     60     -17.3525      2.00000
     61     -17.3132      2.00000
     62     -17.2930      2.00000
     63     -17.2815      2.00000
     64     -17.2693      2.00000
     65     -17.2359      2.00000
     66     -17.2072      2.00000
     67     -17.1983      2.00000
     68     -17.1867      2.00000
     69     -17.1836      2.00000
     70     -17.1747      2.00000
     71     -17.1593      2.00000
     72     -17.1358      2.00000
     73     -17.1092      2.00000
     74     -17.0961      2.00000
     75     -17.0756      2.00000
     76     -17.0609      2.00000
     77     -17.0549      2.00000
     78     -17.0494      2.00000
     79     -17.0491      2.00000
     80     -17.0378      2.00000
     81     -17.0117      2.00000
     82     -17.0034      2.00000
     83     -16.9974      2.00000
     84     -16.9921      2.00000
     85     -16.9747      2.00000
     86     -16.9671      2.00000
     87     -16.9542      2.00000
     88     -16.9491      2.00000
     89     -16.9436      2.00000
     90     -16.9364      2.00000
     91     -16.9069      2.00000
     92     -16.9006      2.00000
     93     -16.8921      2.00000
     94     -16.8857      2.00000
     95     -16.8811      2.00000
     96     -16.8764      2.00000
     97     -16.8637      2.00000
     98     -16.8477      2.00000
     99     -16.8327      2.00000
    100     -16.8278      2.00000
    101     -16.8227      2.00000
    102     -16.8186      2.00000
    103     -16.8171      2.00000
    104     -16.7891      2.00000
    105     -16.7745      2.00000
    106     -16.7696      2.00000
    107     -16.7634      2.00000
    108     -16.7579      2.00000
    109     -16.7559      2.00000
    110     -16.7299      2.00000
    111     -16.7251      2.00000
    112     -16.7074      2.00000
    113     -16.6934      2.00000
    114     -16.6892      2.00000
    115     -16.6870      2.00000
    116     -16.6782      2.00000
    117     -16.6713      2.00000
    118     -16.6670      2.00000
    119     -16.6628      2.00000
    120     -16.6544      2.00000
    121     -16.6380      2.00000
    122     -16.6311      2.00000
    123     -16.6001      2.00000
    124     -16.5953      2.00000
    125     -16.5721      2.00000
    126     -16.5649      2.00000
    127     -16.5555      2.00000
    128     -16.5530      2.00000
    129     -16.5475      2.00000
    130     -16.5386      2.00000
    131     -16.5370      2.00000
    132     -16.4627      2.00000
    133     -16.4582      2.00000
    134     -16.4418      2.00000
    135     -16.4285      2.00000
    136     -16.4245      2.00000
    137     -16.3966      2.00000
    138     -16.3435      2.00000
    139     -16.3388      2.00000
    140     -15.8410      2.00000
    141     -15.7451      2.00000
    142     -15.7335      2.00000
    143     -15.7053      2.00000
    144     -15.5919      2.00000
    145     -15.5475      2.00000
    146     -15.5240      2.00000
    147     -15.4784      2.00000
    148     -15.4255      2.00000
    149     -15.4097      2.00000
    150     -15.3862      2.00000
    151     -15.3801      2.00000
    152     -15.3683      2.00000
    153     -15.3618      2.00000
    154     -15.3544      2.00000
    155     -15.3053      2.00000
    156     -15.2740      2.00000
    157     -15.2680      2.00000
    158     -15.2290      2.00000
    159     -15.2216      2.00000
    160     -15.2031      2.00000
    161     -15.2000      2.00000
    162     -15.1896      2.00000
    163     -15.1779      2.00000
    164     -15.1761      2.00000
    165     -15.1599      2.00000
    166     -15.1518      2.00000
    167     -15.1442      2.00000
    168     -15.1316      2.00000
    169     -15.1238      2.00000
    170     -15.0915      2.00000
    171     -15.0831      2.00000
    172     -15.0684      2.00000
    173     -15.0593      2.00000
    174     -15.0545      2.00000
    175     -15.0253      2.00000
    176     -14.9775      2.00000
    177     -14.9762      2.00000
    178     -14.9665      2.00000
    179     -14.9580      2.00000
    180     -14.9518      2.00000
    181     -14.9464      2.00000
    182     -14.9352      2.00000
    183     -14.9298      2.00000
    184     -14.9281      2.00000
    185     -14.8912      2.00000
    186     -14.8531      2.00000
    187     -14.8505      2.00000
    188     -14.8387      2.00000
    189     -14.8334      2.00000
    190     -14.8318      2.00000
    191     -14.8117      2.00000
    192     -14.7582      2.00000
    193     -14.7536      2.00000
    194     -14.7419      2.00000
    195     -14.7356      2.00000
    196     -14.5644      2.00000
    197     -14.5394      2.00000
    198     -14.4500      2.00000
    199      -6.4955      2.00000
    200      -5.5365      2.00000
    201      -5.2917      2.00000
    202      -5.2271      2.00000
    203      -5.1568      2.00000
    204      -5.1214      2.00000
    205      -4.9781      2.00000
    206      -4.9505      2.00000
    207      -4.9405      2.00000
    208      -4.9250      2.00000
    209      -4.9097      2.00000
    210      -4.8146      2.00000
    211      -4.7359      2.00000
    212      -4.7289      2.00000
    213      -4.6809      2.00000
    214      -4.6707      2.00000
    215      -4.6425      2.00000
    216      -4.5876      2.00000
    217      -4.5858      2.00000
    218      -3.6217      2.00000
    219      -3.3810      2.00000
    220      -3.3288      2.00000
    221      -3.2319      2.00000
    222      -3.1870      2.00000
    223      -3.0930      2.00000
    224      -3.0801      2.00000
    225      -3.0699      2.00000
    226      -3.0449      2.00000
    227      -3.0212      2.00000
    228      -3.0197      2.00000
    229      -2.9791      2.00000
    230      -2.9318      2.00000
    231      -2.9165      2.00000
    232      -2.8945      2.00000
    233      -2.8820      2.00000
    234      -2.8443      2.00000
    235      -2.8371      2.00000
    236      -2.8314      2.00000
    237      -2.8209      2.00000
    238      -2.8140      2.00000
    239      -2.7867      2.00000
    240      -2.7796      2.00000
    241      -2.7571      2.00000
    242      -2.7440      2.00000
    243      -2.7283      2.00000
    244      -2.7126      2.00000
    245      -2.6627      2.00000
    246      -2.6606      2.00000
    247      -2.6393      2.00000
    248      -2.6341      2.00000
    249      -2.6229      2.00000
    250      -2.6133      2.00000
    251      -2.6016      2.00000
    252      -2.5586      2.00000
    253      -2.5498      2.00000
    254      -2.5306      2.00000
    255      -2.5251      2.00000
    256      -2.5215      2.00000
    257      -2.4718      2.00000
    258      -2.4596      2.00000
    259      -2.4428      2.00000
    260      -2.4373      2.00000
    261      -2.3629      2.00000
    262      -2.3536      2.00000
    263      -2.3501      2.00000
    264      -2.3443      2.00000
    265      -2.3326      2.00000
    266      -2.3219      2.00000
    267      -2.2964      2.00000
    268      -2.2927      2.00000
    269      -2.2890      2.00000
    270      -2.2108      2.00000
    271      -2.1942      2.00000
    272      -2.1888      2.00000
    273      -2.1658      2.00000
    274      -2.1638      2.00000
    275      -2.0897      2.00000
    276      -1.9357      2.00000
    277      -1.6322      2.00000
    278      -1.4931      2.00000
    279      -1.3539      2.00000
    280      -1.2812      2.00000
    281      -1.1312      2.00000
    282      -1.0786      2.00000
    283      -1.0404      2.00000
    284      -1.0000      2.00000
    285      -0.9431      2.00000
    286      -0.8978      2.00000
    287      -0.8915      2.00000
    288      -0.8628      2.00000
    289      -0.8394      2.00000
    290      -0.8240      2.00000
    291      -0.7882      2.00000
    292      -0.7509      2.00000
    293      -0.7268      2.00000
    294      -0.7119      2.00000
    295      -0.6988      2.00000
    296      -0.6749      2.00000
    297      -0.6338      2.00000
    298      -0.6214      2.00000
    299      -0.6068      2.00000
    300      -0.5984      2.00000
    301      -0.5815      2.00000
    302      -0.5743      2.00000
    303      -0.5389      2.00000
    304      -0.5223      2.00000
    305      -0.5177      2.00000
    306      -0.5140      2.00000
    307      -0.4561      2.00000
    308      -0.4383      2.00000
    309      -0.4283      2.00000
    310      -0.4169      2.00000
    311      -0.4101      2.00000
    312      -0.4014      2.00000
    313      -0.3957      2.00000
    314      -0.3839      2.00000
    315      -0.3762      2.00000
    316      -0.3547      2.00000
    317      -0.3073      2.00000
    318      -0.2914      2.00000
    319      -0.2795      2.00000
    320      -0.2761      2.00000
    321      -0.2498      2.00000
    322      -0.2450      2.00000
    323      -0.2376      2.00000
    324      -0.2339      2.00000
    325      -0.1804      2.00000
    326      -0.1783      2.00000
    327      -0.1656      2.00000
    328      -0.1296      2.00000
    329      -0.1145      2.00000
    330      -0.1088      2.00000
    331      -0.1012      2.00000
    332      -0.0979      2.00000
    333      -0.0871      2.00000
    334      -0.0809      2.00000
    335      -0.0341      2.00000
    336      -0.0105      2.00000
    337       0.0007      2.00000
    338       0.0094      2.00000
    339       0.0909      2.00000
    340       0.1072      2.00000
    341       0.1106      2.00000
    342       0.1233      2.00000
    343       0.1417      2.00000
    344       0.1568      2.00000
    345       0.1962      2.00000
    346       0.2033      2.00000
    347       0.2185      2.00000
    348       0.2261      2.00000
    349       0.2514      2.00000
    350       0.2597      2.00000
    351       0.2683      2.00000
    352       0.2899      2.00000
    353       0.3041      2.00000
    354       0.3178      2.00000
    355       0.3693      2.00000
    356       0.3753      2.00000
    357       0.3995      2.00000
    358       0.4032      2.00000
    359       0.4153      2.00000
    360       0.4311      2.00000
    361       0.4443      2.00000
    362       0.4483      2.00000
    363       0.5170      2.00000
    364       0.5182      2.00000
    365       0.5713      2.00000
    366       0.6497      2.00000
    367       0.6507      2.00000
    368       0.7292      2.00000
    369       0.7772      2.00000
    370       0.8236      2.00000
    371       0.8556      2.00000
    372       0.8794      2.00000
    373       0.8953      2.00000
    374       0.9224      2.00000
    375       0.9547      2.00000
    376       0.9744      2.00000
    377       0.9917      2.00000
    378       1.0148      2.00000
    379       1.0338      2.00000
    380       1.0713      2.00000
    381       1.0998      2.00000
    382       1.1183      2.00000
    383       1.1352      2.00000
    384       1.1474      2.00000
    385       1.1582      2.00000
    386       1.1635      2.00000
    387       1.2144      2.00000
    388       1.2242      2.00000
    389       1.2350      2.00000
    390       1.2447      2.00000
    391       1.2585      2.00000
    392       1.2703      2.00000
    393       1.2778      2.00000
    394       1.2834      2.00000
    395       1.3280      2.00000
    396       1.3398      2.00000
    397       1.3810      2.00000
    398       1.3944      2.00000
    399       1.4224      2.00000
    400       1.4360      2.00000
    401       1.4440      2.00000
    402       1.4583      2.00000
    403       1.4658      2.00000
    404       1.4722      2.00000
    405       1.4799      2.00000
    406       1.4987      2.00000
    407       1.5044      2.00000
    408       1.5387      2.00000
    409       1.5581      2.00000
    410       1.5598      2.00000
    411       1.5775      2.00000
    412       1.5843      2.00000
    413       1.6008      2.00000
    414       1.6097      2.00000
    415       1.6499      2.00000
    416       1.6503      2.00000
    417       1.6638      2.00000
    418       1.6872      2.00000
    419       1.7145      2.00000
    420       1.7436      2.00000
    421       1.7511      2.00000
    422       1.7824      2.00000
    423       1.8055      2.00000
    424       1.8141      2.00000
    425       1.8329      2.00000
    426       1.8790      2.00000
    427       1.9115      2.00000
    428       1.9150      2.00000
    429       1.9235      2.00000
    430       1.9911      2.00000
    431       1.9930      2.00000
    432       2.0123      2.00000
    433       6.8251      0.00000
    434       7.6195      0.00000
    435       7.7422      0.00000
    436       8.0408      0.00000
    437       8.1367      0.00000
    438       8.1830      0.00000
    439       8.2141      0.00000
    440       8.3942      0.00000
    441       8.4612      0.00000
    442       8.5077      0.00000
    443       8.5335      0.00000
    444       8.5521      0.00000
    445       8.5644      0.00000
    446       8.5676      0.00000
    447       8.6071      0.00000
    448       8.6699      0.00000
    449       8.6797      0.00000
    450       8.7051      0.00000
    451       8.7184      0.00000
    452       8.7451      0.00000
    453       8.7643      0.00000
    454       8.7759      0.00000
    455       8.8410      0.00000
    456       8.8512      0.00000
    457       8.8530      0.00000
    458       8.8701      0.00000
    459       8.9056      0.00000
    460       8.9338      0.00000
    461       8.9399      0.00000
    462       8.9519      0.00000
    463       8.9562      0.00000
    464       8.9765      0.00000
    465       8.9854      0.00000
    466       9.0002      0.00000
    467       9.0398      0.00000
    468       9.0720      0.00000
    469       9.1173      0.00000
    470       9.1249      0.00000
    471       9.1445      0.00000
    472       9.1669      0.00000
    473       9.1806      0.00000
    474       9.2048      0.00000
    475       9.2184      0.00000
    476       9.2273      0.00000
    477       9.2635      0.00000
    478       9.2750      0.00000
    479       9.2865      0.00000
    480       9.3007      0.00000
    481       9.3143      0.00000
    482       9.3178      0.00000
    483       9.3365      0.00000
    484       9.3426      0.00000
    485       9.3679      0.00000
    486       9.3868      0.00000
    487       9.4037      0.00000
    488       9.4308      0.00000
    489       9.4426      0.00000
    490       9.4506      0.00000
    491       9.4640      0.00000
    492       9.4766      0.00000
    493       9.4947      0.00000
    494       9.4986      0.00000
    495       9.5129      0.00000
    496       9.5243      0.00000
    497       9.5371      0.00000
    498       9.5524      0.00000
    499       9.5843      0.00000
    500       9.5940      0.00000
    501       9.6010      0.00000
    502       9.6207      0.00000
    503       9.6288      0.00000
    504       9.6482      0.00000
    505       9.6607      0.00000
    506       9.6738      0.00000
    507       9.6770      0.00000
    508       9.6913      0.00000
    509       9.7095      0.00000
    510       9.7290      0.00000
    511       9.7356      0.00000
    512       9.7497      0.00000
    513       9.7644      0.00000
    514       9.7821      0.00000
    515       9.7983      0.00000
    516       9.8107      0.00000
    517       9.8139      0.00000
    518       9.8387      0.00000
    519       9.8569      0.00000
    520       9.8614      0.00000
    521       9.8730      0.00000
    522       9.8938      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4141      2.00000
      2     -36.2746      2.00000
      3     -36.2303      2.00000
      4     -36.1902      2.00000
      5     -36.1623      2.00000
      6     -36.1311      2.00000
      7     -36.1131      2.00000
      8     -35.9596      2.00000
      9     -35.8969      2.00000
     10     -35.8788      2.00000
     11     -35.8578      2.00000
     12     -35.8082      2.00000
     13     -35.7746      2.00000
     14     -35.7567      2.00000
     15     -35.7441      2.00000
     16     -35.7420      2.00000
     17     -35.7229      2.00000
     18     -35.7140      2.00000
     19     -35.6908      2.00000
     20     -35.6855      2.00000
     21     -35.6610      2.00000
     22     -35.5391      2.00000
     23     -35.5322      2.00000
     24     -35.5290      2.00000
     25     -35.5223      2.00000
     26     -35.4969      2.00000
     27     -35.4947      2.00000
     28     -35.4309      2.00000
     29     -35.4286      2.00000
     30     -35.4263      2.00000
     31     -18.8704      2.00000
     32     -18.6931      2.00000
     33     -18.5484      2.00000
     34     -18.4003      2.00000
     35     -18.3734      2.00000
     36     -18.3318      2.00000
     37     -18.3159      2.00000
     38     -18.2550      2.00000
     39     -18.2420      2.00000
     40     -18.1972      2.00000
     41     -18.1130      2.00000
     42     -18.1025      2.00000
     43     -18.0502      2.00000
     44     -18.0343      2.00000
     45     -18.0094      2.00000
     46     -17.9937      2.00000
     47     -17.9786      2.00000
     48     -17.9078      2.00000
     49     -17.8523      2.00000
     50     -17.6708      2.00000
     51     -17.6506      2.00000
     52     -17.5374      2.00000
     53     -17.5256      2.00000
     54     -17.5105      2.00000
     55     -17.4747      2.00000
     56     -17.4544      2.00000
     57     -17.3918      2.00000
     58     -17.3814      2.00000
     59     -17.3472      2.00000
     60     -17.3361      2.00000
     61     -17.3212      2.00000
     62     -17.3069      2.00000
     63     -17.2883      2.00000
     64     -17.2377      2.00000
     65     -17.2200      2.00000
     66     -17.2116      2.00000
     67     -17.2045      2.00000
     68     -17.1955      2.00000
     69     -17.1824      2.00000
     70     -17.1643      2.00000
     71     -17.1595      2.00000
     72     -17.1494      2.00000
     73     -17.1236      2.00000
     74     -17.1123      2.00000
     75     -17.0824      2.00000
     76     -17.0722      2.00000
     77     -17.0615      2.00000
     78     -17.0420      2.00000
     79     -17.0373      2.00000
     80     -17.0275      2.00000
     81     -17.0183      2.00000
     82     -17.0091      2.00000
     83     -17.0002      2.00000
     84     -16.9896      2.00000
     85     -16.9813      2.00000
     86     -16.9665      2.00000
     87     -16.9634      2.00000
     88     -16.9549      2.00000
     89     -16.9429      2.00000
     90     -16.9289      2.00000
     91     -16.9178      2.00000
     92     -16.9149      2.00000
     93     -16.8968      2.00000
     94     -16.8948      2.00000
     95     -16.8840      2.00000
     96     -16.8608      2.00000
     97     -16.8535      2.00000
     98     -16.8468      2.00000
     99     -16.8411      2.00000
    100     -16.8267      2.00000
    101     -16.8195      2.00000
    102     -16.8079      2.00000
    103     -16.8060      2.00000
    104     -16.7915      2.00000
    105     -16.7813      2.00000
    106     -16.7707      2.00000
    107     -16.7619      2.00000
    108     -16.7577      2.00000
    109     -16.7479      2.00000
    110     -16.7415      2.00000
    111     -16.7300      2.00000
    112     -16.7108      2.00000
    113     -16.7057      2.00000
    114     -16.7017      2.00000
    115     -16.6916      2.00000
    116     -16.6912      2.00000
    117     -16.6731      2.00000
    118     -16.6698      2.00000
    119     -16.6493      2.00000
    120     -16.6327      2.00000
    121     -16.6255      2.00000
    122     -16.6187      2.00000
    123     -16.5976      2.00000
    124     -16.5878      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5674      2.00000
    128     -16.5528      2.00000
    129     -16.5464      2.00000
    130     -16.5371      2.00000
    131     -16.5285      2.00000
    132     -16.4806      2.00000
    133     -16.4650      2.00000
    134     -16.4340      2.00000
    135     -16.4263      2.00000
    136     -16.4023      2.00000
    137     -16.3946      2.00000
    138     -16.3613      2.00000
    139     -16.3356      2.00000
    140     -15.8321      2.00000
    141     -15.7664      2.00000
    142     -15.7397      2.00000
    143     -15.6609      2.00000
    144     -15.5782      2.00000
    145     -15.5379      2.00000
    146     -15.5141      2.00000
    147     -15.5017      2.00000
    148     -15.4565      2.00000
    149     -15.4092      2.00000
    150     -15.3888      2.00000
    151     -15.3784      2.00000
    152     -15.3630      2.00000
    153     -15.3601      2.00000
    154     -15.3431      2.00000
    155     -15.3000      2.00000
    156     -15.2899      2.00000
    157     -15.2763      2.00000
    158     -15.2446      2.00000
    159     -15.2152      2.00000
    160     -15.2065      2.00000
    161     -15.2009      2.00000
    162     -15.1972      2.00000
    163     -15.1886      2.00000
    164     -15.1782      2.00000
    165     -15.1716      2.00000
    166     -15.1649      2.00000
    167     -15.1477      2.00000
    168     -15.1368      2.00000
    169     -15.1087      2.00000
    170     -15.0931      2.00000
    171     -15.0752      2.00000
    172     -15.0675      2.00000
    173     -15.0485      2.00000
    174     -15.0390      2.00000
    175     -15.0313      2.00000
    176     -15.0080      2.00000
    177     -14.9977      2.00000
    178     -14.9853      2.00000
    179     -14.9773      2.00000
    180     -14.9563      2.00000
    181     -14.9333      2.00000
    182     -14.9220      2.00000
    183     -14.9132      2.00000
    184     -14.8943      2.00000
    185     -14.8817      2.00000
    186     -14.8668      2.00000
    187     -14.8548      2.00000
    188     -14.8463      2.00000
    189     -14.8236      2.00000
    190     -14.8198      2.00000
    191     -14.7906      2.00000
    192     -14.7669      2.00000
    193     -14.7527      2.00000
    194     -14.7311      2.00000
    195     -14.7201      2.00000
    196     -14.5514      2.00000
    197     -14.5302      2.00000
    198     -14.4533      2.00000
    199      -6.5016      2.00000
    200      -5.4404      2.00000
    201      -5.3434      2.00000
    202      -5.2474      2.00000
    203      -5.0865      2.00000
    204      -5.0788      2.00000
    205      -4.9954      2.00000
    206      -4.9783      2.00000
    207      -4.9504      2.00000
    208      -4.9296      2.00000
    209      -4.8823      2.00000
    210      -4.8017      2.00000
    211      -4.7885      2.00000
    212      -4.7451      2.00000
    213      -4.6991      2.00000
    214      -4.6767      2.00000
    215      -4.6636      2.00000
    216      -4.6010      2.00000
    217      -4.5332      2.00000
    218      -3.7486      2.00000
    219      -3.4690      2.00000
    220      -3.3845      2.00000
    221      -3.2635      2.00000
    222      -3.2036      2.00000
    223      -3.1505      2.00000
    224      -3.1276      2.00000
    225      -3.1079      2.00000
    226      -3.0914      2.00000
    227      -3.0572      2.00000
    228      -3.0156      2.00000
    229      -2.9960      2.00000
    230      -2.9603      2.00000
    231      -2.9555      2.00000
    232      -2.9421      2.00000
    233      -2.9354      2.00000
    234      -2.9038      2.00000
    235      -2.8559      2.00000
    236      -2.8380      2.00000
    237      -2.7944      2.00000
    238      -2.7730      2.00000
    239      -2.7706      2.00000
    240      -2.7438      2.00000
    241      -2.7305      2.00000
    242      -2.7222      2.00000
    243      -2.7143      2.00000
    244      -2.6998      2.00000
    245      -2.6895      2.00000
    246      -2.6714      2.00000
    247      -2.6526      2.00000
    248      -2.6337      2.00000
    249      -2.6201      2.00000
    250      -2.5929      2.00000
    251      -2.5841      2.00000
    252      -2.5799      2.00000
    253      -2.5666      2.00000
    254      -2.5340      2.00000
    255      -2.5113      2.00000
    256      -2.4887      2.00000
    257      -2.4800      2.00000
    258      -2.4434      2.00000
    259      -2.4179      2.00000
    260      -2.3976      2.00000
    261      -2.3856      2.00000
    262      -2.3717      2.00000
    263      -2.3423      2.00000
    264      -2.3348      2.00000
    265      -2.2886      2.00000
    266      -2.2777      2.00000
    267      -2.2545      2.00000
    268      -2.2173      2.00000
    269      -2.2025      2.00000
    270      -2.1908      2.00000
    271      -2.1747      2.00000
    272      -2.1465      2.00000
    273      -2.1189      2.00000
    274      -2.0808      2.00000
    275      -2.0238      2.00000
    276      -1.9370      2.00000
    277      -1.6248      2.00000
    278      -1.5272      2.00000
    279      -1.2182      2.00000
    280      -1.1352      2.00000
    281      -1.0876      2.00000
    282      -1.0550      2.00000
    283      -1.0029      2.00000
    284      -0.9921      2.00000
    285      -0.9614      2.00000
    286      -0.8660      2.00000
    287      -0.8516      2.00000
    288      -0.8395      2.00000
    289      -0.8058      2.00000
    290      -0.7809      2.00000
    291      -0.7704      2.00000
    292      -0.7392      2.00000
    293      -0.7323      2.00000
    294      -0.7180      2.00000
    295      -0.6926      2.00000
    296      -0.6820      2.00000
    297      -0.6712      2.00000
    298      -0.6414      2.00000
    299      -0.6196      2.00000
    300      -0.6087      2.00000
    301      -0.5895      2.00000
    302      -0.5575      2.00000
    303      -0.5527      2.00000
    304      -0.5459      2.00000
    305      -0.5297      2.00000
    306      -0.4919      2.00000
    307      -0.4646      2.00000
    308      -0.4622      2.00000
    309      -0.4441      2.00000
    310      -0.4253      2.00000
    311      -0.4009      2.00000
    312      -0.3769      2.00000
    313      -0.3677      2.00000
    314      -0.3657      2.00000
    315      -0.3466      2.00000
    316      -0.3336      2.00000
    317      -0.3040      2.00000
    318      -0.3020      2.00000
    319      -0.2900      2.00000
    320      -0.2830      2.00000
    321      -0.2606      2.00000
    322      -0.2356      2.00000
    323      -0.2289      2.00000
    324      -0.2242      2.00000
    325      -0.2188      2.00000
    326      -0.1968      2.00000
    327      -0.1799      2.00000
    328      -0.1638      2.00000
    329      -0.1545      2.00000
    330      -0.1354      2.00000
    331      -0.1177      2.00000
    332      -0.1173      2.00000
    333      -0.0813      2.00000
    334      -0.0730      2.00000
    335      -0.0513      2.00000
    336      -0.0200      2.00000
    337       0.0043      2.00000
    338       0.0121      2.00000
    339       0.0317      2.00000
    340       0.0430      2.00000
    341       0.0642      2.00000
    342       0.0799      2.00000
    343       0.0872      2.00000
    344       0.1189      2.00000
    345       0.1507      2.00000
    346       0.1742      2.00000
    347       0.2054      2.00000
    348       0.2159      2.00000
    349       0.2306      2.00000
    350       0.2357      2.00000
    351       0.2600      2.00000
    352       0.2794      2.00000
    353       0.3058      2.00000
    354       0.3328      2.00000
    355       0.3464      2.00000
    356       0.3795      2.00000
    357       0.4122      2.00000
    358       0.4225      2.00000
    359       0.4633      2.00000
    360       0.4759      2.00000
    361       0.4889      2.00000
    362       0.5321      2.00000
    363       0.5483      2.00000
    364       0.5597      2.00000
    365       0.6536      2.00000
    366       0.6789      2.00000
    367       0.6850      2.00000
    368       0.7042      2.00000
    369       0.7212      2.00000
    370       0.7572      2.00000
    371       0.8290      2.00000
    372       0.8579      2.00000
    373       0.9090      2.00000
    374       0.9262      2.00000
    375       0.9745      2.00000
    376       1.0038      2.00000
    377       1.0332      2.00000
    378       1.0512      2.00000
    379       1.0605      2.00000
    380       1.0896      2.00000
    381       1.1044      2.00000
    382       1.1170      2.00000
    383       1.1597      2.00000
    384       1.1642      2.00000
    385       1.1932      2.00000
    386       1.2008      2.00000
    387       1.2214      2.00000
    388       1.2417      2.00000
    389       1.2534      2.00000
    390       1.2628      2.00000
    391       1.2734      2.00000
    392       1.2867      2.00000
    393       1.2891      2.00000
    394       1.3215      2.00000
    395       1.3373      2.00000
    396       1.3486      2.00000
    397       1.3681      2.00000
    398       1.3807      2.00000
    399       1.4005      2.00000
    400       1.4041      2.00000
    401       1.4168      2.00000
    402       1.4354      2.00000
    403       1.4451      2.00000
    404       1.4705      2.00000
    405       1.4741      2.00000
    406       1.4828      2.00000
    407       1.4964      2.00000
    408       1.5110      2.00000
    409       1.5152      2.00000
    410       1.5460      2.00000
    411       1.5523      2.00000
    412       1.5706      2.00000
    413       1.6011      2.00000
    414       1.6097      2.00000
    415       1.6150      2.00000
    416       1.6271      2.00000
    417       1.6462      2.00000
    418       1.6526      2.00000
    419       1.6965      2.00000
    420       1.6994      2.00000
    421       1.7156      2.00000
    422       1.7451      2.00000
    423       1.7676      2.00000
    424       1.7849      2.00000
    425       1.7987      2.00000
    426       1.8208      2.00000
    427       1.8338      2.00000
    428       1.8781      2.00000
    429       1.9344      2.00000
    430       1.9665      2.00000
    431       1.9920      2.00000
    432       2.0472      2.00000
    433       7.2587      0.00000
    434       7.9359      0.00000
    435       8.0064      0.00000
    436       8.0725      0.00000
    437       8.0783      0.00000
    438       8.1596      0.00000
    439       8.2282      0.00000
    440       8.3571      0.00000
    441       8.3976      0.00000
    442       8.4412      0.00000
    443       8.4662      0.00000
    444       8.5193      0.00000
    445       8.5693      0.00000
    446       8.5976      0.00000
    447       8.6122      0.00000
    448       8.6232      0.00000
    449       8.6548      0.00000
    450       8.6730      0.00000
    451       8.7150      0.00000
    452       8.7406      0.00000
    453       8.7733      0.00000
    454       8.7981      0.00000
    455       8.8207      0.00000
    456       8.8278      0.00000
    457       8.8643      0.00000
    458       8.8832      0.00000
    459       8.9046      0.00000
    460       8.9144      0.00000
    461       8.9477      0.00000
    462       8.9829      0.00000
    463       9.0001      0.00000
    464       9.0071      0.00000
    465       9.0265      0.00000
    466       9.0432      0.00000
    467       9.0731      0.00000
    468       9.0910      0.00000
    469       9.1033      0.00000
    470       9.1216      0.00000
    471       9.1473      0.00000
    472       9.1604      0.00000
    473       9.1827      0.00000
    474       9.2031      0.00000
    475       9.2116      0.00000
    476       9.2230      0.00000
    477       9.2311      0.00000
    478       9.2579      0.00000
    479       9.2603      0.00000
    480       9.2718      0.00000
    481       9.3030      0.00000
    482       9.3139      0.00000
    483       9.3254      0.00000
    484       9.3371      0.00000
    485       9.3636      0.00000
    486       9.3779      0.00000
    487       9.3947      0.00000
    488       9.4038      0.00000
    489       9.4133      0.00000
    490       9.4147      0.00000
    491       9.4354      0.00000
    492       9.4418      0.00000
    493       9.4626      0.00000
    494       9.4713      0.00000
    495       9.5053      0.00000
    496       9.5131      0.00000
    497       9.5272      0.00000
    498       9.5386      0.00000
    499       9.5533      0.00000
    500       9.5706      0.00000
    501       9.5769      0.00000
    502       9.6008      0.00000
    503       9.6051      0.00000
    504       9.6167      0.00000
    505       9.6220      0.00000
    506       9.6374      0.00000
    507       9.6466      0.00000
    508       9.6608      0.00000
    509       9.6740      0.00000
    510       9.6886      0.00000
    511       9.7015      0.00000
    512       9.7076      0.00000
    513       9.7126      0.00000
    514       9.7341      0.00000
    515       9.7684      0.00000
    516       9.7864      0.00000
    517       9.8052      0.00000
    518       9.8162      0.00000
    519       9.8369      0.00000
    520       9.8516      0.00000
    521       9.8528      0.00000
    522       9.8843      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4141      2.00000
      2     -36.2746      2.00000
      3     -36.2303      2.00000
      4     -36.1902      2.00000
      5     -36.1623      2.00000
      6     -36.1311      2.00000
      7     -36.1131      2.00000
      8     -35.9596      2.00000
      9     -35.8969      2.00000
     10     -35.8788      2.00000
     11     -35.8578      2.00000
     12     -35.8082      2.00000
     13     -35.7746      2.00000
     14     -35.7567      2.00000
     15     -35.7441      2.00000
     16     -35.7420      2.00000
     17     -35.7229      2.00000
     18     -35.7140      2.00000
     19     -35.6908      2.00000
     20     -35.6855      2.00000
     21     -35.6610      2.00000
     22     -35.5391      2.00000
     23     -35.5322      2.00000
     24     -35.5290      2.00000
     25     -35.5223      2.00000
     26     -35.4969      2.00000
     27     -35.4947      2.00000
     28     -35.4309      2.00000
     29     -35.4286      2.00000
     30     -35.4263      2.00000
     31     -18.8733      2.00000
     32     -18.6601      2.00000
     33     -18.5908      2.00000
     34     -18.3913      2.00000
     35     -18.3737      2.00000
     36     -18.3304      2.00000
     37     -18.3133      2.00000
     38     -18.2629      2.00000
     39     -18.2296      2.00000
     40     -18.2062      2.00000
     41     -18.1191      2.00000
     42     -18.1021      2.00000
     43     -18.0421      2.00000
     44     -18.0278      2.00000
     45     -18.0141      2.00000
     46     -17.9919      2.00000
     47     -17.9827      2.00000
     48     -17.9164      2.00000
     49     -17.8486      2.00000
     50     -17.6525      2.00000
     51     -17.6280      2.00000
     52     -17.5787      2.00000
     53     -17.5260      2.00000
     54     -17.4848      2.00000
     55     -17.4601      2.00000
     56     -17.4401      2.00000
     57     -17.4254      2.00000
     58     -17.3952      2.00000
     59     -17.3643      2.00000
     60     -17.3409      2.00000
     61     -17.3206      2.00000
     62     -17.3026      2.00000
     63     -17.2694      2.00000
     64     -17.2315      2.00000
     65     -17.2247      2.00000
     66     -17.2221      2.00000
     67     -17.2128      2.00000
     68     -17.1960      2.00000
     69     -17.1877      2.00000
     70     -17.1715      2.00000
     71     -17.1667      2.00000
     72     -17.1328      2.00000
     73     -17.1198      2.00000
     74     -17.1032      2.00000
     75     -17.0824      2.00000
     76     -17.0678      2.00000
     77     -17.0581      2.00000
     78     -17.0428      2.00000
     79     -17.0320      2.00000
     80     -17.0286      2.00000
     81     -17.0130      2.00000
     82     -17.0090      2.00000
     83     -17.0008      2.00000
     84     -16.9893      2.00000
     85     -16.9766      2.00000
     86     -16.9692      2.00000
     87     -16.9650      2.00000
     88     -16.9622      2.00000
     89     -16.9517      2.00000
     90     -16.9384      2.00000
     91     -16.9193      2.00000
     92     -16.9150      2.00000
     93     -16.8905      2.00000
     94     -16.8871      2.00000
     95     -16.8760      2.00000
     96     -16.8658      2.00000
     97     -16.8533      2.00000
     98     -16.8430      2.00000
     99     -16.8423      2.00000
    100     -16.8250      2.00000
    101     -16.8206      2.00000
    102     -16.8132      2.00000
    103     -16.7921      2.00000
    104     -16.7882      2.00000
    105     -16.7878      2.00000
    106     -16.7775      2.00000
    107     -16.7681      2.00000
    108     -16.7563      2.00000
    109     -16.7493      2.00000
    110     -16.7384      2.00000
    111     -16.7349      2.00000
    112     -16.7221      2.00000
    113     -16.7085      2.00000
    114     -16.6963      2.00000
    115     -16.6939      2.00000
    116     -16.6881      2.00000
    117     -16.6789      2.00000
    118     -16.6614      2.00000
    119     -16.6459      2.00000
    120     -16.6358      2.00000
    121     -16.6252      2.00000
    122     -16.6142      2.00000
    123     -16.5937      2.00000
    124     -16.5916      2.00000
    125     -16.5763      2.00000
    126     -16.5675      2.00000
    127     -16.5644      2.00000
    128     -16.5513      2.00000
    129     -16.5453      2.00000
    130     -16.5380      2.00000
    131     -16.5267      2.00000
    132     -16.4881      2.00000
    133     -16.4651      2.00000
    134     -16.4350      2.00000
    135     -16.4284      2.00000
    136     -16.3986      2.00000
    137     -16.3944      2.00000
    138     -16.3627      2.00000
    139     -16.3341      2.00000
    140     -15.8264      2.00000
    141     -15.7497      2.00000
    142     -15.7313      2.00000
    143     -15.6780      2.00000
    144     -15.5894      2.00000
    145     -15.5468      2.00000
    146     -15.5293      2.00000
    147     -15.5029      2.00000
    148     -15.4327      2.00000
    149     -15.4081      2.00000
    150     -15.3947      2.00000
    151     -15.3864      2.00000
    152     -15.3785      2.00000
    153     -15.3471      2.00000
    154     -15.3299      2.00000
    155     -15.3156      2.00000
    156     -15.2893      2.00000
    157     -15.2662      2.00000
    158     -15.2403      2.00000
    159     -15.2198      2.00000
    160     -15.2167      2.00000
    161     -15.1952      2.00000
    162     -15.1941      2.00000
    163     -15.1812      2.00000
    164     -15.1775      2.00000
    165     -15.1719      2.00000
    166     -15.1629      2.00000
    167     -15.1567      2.00000
    168     -15.1353      2.00000
    169     -15.1088      2.00000
    170     -15.0961      2.00000
    171     -15.0773      2.00000
    172     -15.0663      2.00000
    173     -15.0470      2.00000
    174     -15.0395      2.00000
    175     -15.0249      2.00000
    176     -15.0031      2.00000
    177     -14.9978      2.00000
    178     -14.9890      2.00000
    179     -14.9741      2.00000
    180     -14.9578      2.00000
    181     -14.9349      2.00000
    182     -14.9240      2.00000
    183     -14.9093      2.00000
    184     -14.8936      2.00000
    185     -14.8883      2.00000
    186     -14.8661      2.00000
    187     -14.8538      2.00000
    188     -14.8402      2.00000
    189     -14.8297      2.00000
    190     -14.8204      2.00000
    191     -14.7877      2.00000
    192     -14.7636      2.00000
    193     -14.7567      2.00000
    194     -14.7311      2.00000
    195     -14.7203      2.00000
    196     -14.5519      2.00000
    197     -14.5301      2.00000
    198     -14.4533      2.00000
    199      -6.5000      2.00000
    200      -5.4304      2.00000
    201      -5.3164      2.00000
    202      -5.2990      2.00000
    203      -5.0889      2.00000
    204      -5.0744      2.00000
    205      -4.9892      2.00000
    206      -4.9612      2.00000
    207      -4.9561      2.00000
    208      -4.9332      2.00000
    209      -4.8801      2.00000
    210      -4.7990      2.00000
    211      -4.7891      2.00000
    212      -4.7482      2.00000
    213      -4.7008      2.00000
    214      -4.6731      2.00000
    215      -4.6650      2.00000
    216      -4.6024      2.00000
    217      -4.5339      2.00000
    218      -3.6841      2.00000
    219      -3.4974      2.00000
    220      -3.3990      2.00000
    221      -3.2736      2.00000
    222      -3.2475      2.00000
    223      -3.1866      2.00000
    224      -3.1407      2.00000
    225      -3.0895      2.00000
    226      -3.0727      2.00000
    227      -3.0446      2.00000
    228      -3.0075      2.00000
    229      -2.9829      2.00000
    230      -2.9785      2.00000
    231      -2.9641      2.00000
    232      -2.9564      2.00000
    233      -2.9158      2.00000
    234      -2.9008      2.00000
    235      -2.8632      2.00000
    236      -2.8275      2.00000
    237      -2.8015      2.00000
    238      -2.7921      2.00000
    239      -2.7666      2.00000
    240      -2.7350      2.00000
    241      -2.7264      2.00000
    242      -2.7201      2.00000
    243      -2.7160      2.00000
    244      -2.7012      2.00000
    245      -2.6928      2.00000
    246      -2.6842      2.00000
    247      -2.6501      2.00000
    248      -2.6351      2.00000
    249      -2.6187      2.00000
    250      -2.5890      2.00000
    251      -2.5835      2.00000
    252      -2.5639      2.00000
    253      -2.5553      2.00000
    254      -2.5375      2.00000
    255      -2.5116      2.00000
    256      -2.4943      2.00000
    257      -2.4745      2.00000
    258      -2.4432      2.00000
    259      -2.4212      2.00000
    260      -2.3879      2.00000
    261      -2.3840      2.00000
    262      -2.3724      2.00000
    263      -2.3401      2.00000
    264      -2.3293      2.00000
    265      -2.3042      2.00000
    266      -2.2814      2.00000
    267      -2.2470      2.00000
    268      -2.2161      2.00000
    269      -2.2015      2.00000
    270      -2.1805      2.00000
    271      -2.1747      2.00000
    272      -2.1422      2.00000
    273      -2.1212      2.00000
    274      -2.0834      2.00000
    275      -2.0217      2.00000
    276      -1.9383      2.00000
    277      -1.6247      2.00000
    278      -1.4843      2.00000
    279      -1.2205      2.00000
    280      -1.1622      2.00000
    281      -1.0981      2.00000
    282      -1.0759      2.00000
    283      -0.9959      2.00000
    284      -0.9855      2.00000
    285      -0.9512      2.00000
    286      -0.8805      2.00000
    287      -0.8538      2.00000
    288      -0.8399      2.00000
    289      -0.7993      2.00000
    290      -0.7880      2.00000
    291      -0.7643      2.00000
    292      -0.7421      2.00000
    293      -0.7344      2.00000
    294      -0.7255      2.00000
    295      -0.6891      2.00000
    296      -0.6727      2.00000
    297      -0.6572      2.00000
    298      -0.6465      2.00000
    299      -0.6308      2.00000
    300      -0.6206      2.00000
    301      -0.5965      2.00000
    302      -0.5619      2.00000
    303      -0.5490      2.00000
    304      -0.5424      2.00000
    305      -0.5350      2.00000
    306      -0.4930      2.00000
    307      -0.4773      2.00000
    308      -0.4536      2.00000
    309      -0.4494      2.00000
    310      -0.4217      2.00000
    311      -0.3897      2.00000
    312      -0.3888      2.00000
    313      -0.3801      2.00000
    314      -0.3618      2.00000
    315      -0.3385      2.00000
    316      -0.3219      2.00000
    317      -0.3068      2.00000
    318      -0.2991      2.00000
    319      -0.2841      2.00000
    320      -0.2754      2.00000
    321      -0.2660      2.00000
    322      -0.2441      2.00000
    323      -0.2339      2.00000
    324      -0.2253      2.00000
    325      -0.2092      2.00000
    326      -0.2061      2.00000
    327      -0.1777      2.00000
    328      -0.1571      2.00000
    329      -0.1525      2.00000
    330      -0.1398      2.00000
    331      -0.1152      2.00000
    332      -0.1110      2.00000
    333      -0.0820      2.00000
    334      -0.0685      2.00000
    335      -0.0395      2.00000
    336      -0.0133      2.00000
    337      -0.0040      2.00000
    338       0.0145      2.00000
    339       0.0240      2.00000
    340       0.0479      2.00000
    341       0.0659      2.00000
    342       0.0740      2.00000
    343       0.0755      2.00000
    344       0.1377      2.00000
    345       0.1565      2.00000
    346       0.1620      2.00000
    347       0.2017      2.00000
    348       0.2108      2.00000
    349       0.2295      2.00000
    350       0.2453      2.00000
    351       0.2546      2.00000
    352       0.2781      2.00000
    353       0.3091      2.00000
    354       0.3353      2.00000
    355       0.3408      2.00000
    356       0.3860      2.00000
    357       0.4065      2.00000
    358       0.4312      2.00000
    359       0.4498      2.00000
    360       0.4819      2.00000
    361       0.4916      2.00000
    362       0.5184      2.00000
    363       0.5510      2.00000
    364       0.5614      2.00000
    365       0.6501      2.00000
    366       0.6828      2.00000
    367       0.6973      2.00000
    368       0.7107      2.00000
    369       0.7255      2.00000
    370       0.7605      2.00000
    371       0.8432      2.00000
    372       0.8649      2.00000
    373       0.9102      2.00000
    374       0.9435      2.00000
    375       0.9610      2.00000
    376       0.9999      2.00000
    377       1.0198      2.00000
    378       1.0425      2.00000
    379       1.0604      2.00000
    380       1.0950      2.00000
    381       1.1078      2.00000
    382       1.1277      2.00000
    383       1.1483      2.00000
    384       1.1515      2.00000
    385       1.1773      2.00000
    386       1.2121      2.00000
    387       1.2244      2.00000
    388       1.2442      2.00000
    389       1.2487      2.00000
    390       1.2588      2.00000
    391       1.2668      2.00000
    392       1.2887      2.00000
    393       1.3032      2.00000
    394       1.3297      2.00000
    395       1.3341      2.00000
    396       1.3466      2.00000
    397       1.3751      2.00000
    398       1.3816      2.00000
    399       1.3923      2.00000
    400       1.4111      2.00000
    401       1.4173      2.00000
    402       1.4335      2.00000
    403       1.4432      2.00000
    404       1.4549      2.00000
    405       1.4691      2.00000
    406       1.4840      2.00000
    407       1.4940      2.00000
    408       1.5060      2.00000
    409       1.5205      2.00000
    410       1.5335      2.00000
    411       1.5561      2.00000
    412       1.5812      2.00000
    413       1.5904      2.00000
    414       1.6131      2.00000
    415       1.6203      2.00000
    416       1.6267      2.00000
    417       1.6438      2.00000
    418       1.6673      2.00000
    419       1.6880      2.00000
    420       1.7070      2.00000
    421       1.7227      2.00000
    422       1.7471      2.00000
    423       1.7610      2.00000
    424       1.7876      2.00000
    425       1.8039      2.00000
    426       1.8205      2.00000
    427       1.8335      2.00000
    428       1.8784      2.00000
    429       1.9327      2.00000
    430       1.9676      2.00000
    431       1.9917      2.00000
    432       2.0458      2.00000
    433       7.2674      0.00000
    434       7.8708      0.00000
    435       8.0178      0.00000
    436       8.0872      0.00000
    437       8.1048      0.00000
    438       8.1302      0.00000
    439       8.2814      0.00000
    440       8.3760      0.00000
    441       8.3787      0.00000
    442       8.4400      0.00000
    443       8.4659      0.00000
    444       8.5050      0.00000
    445       8.5311      0.00000
    446       8.5787      0.00000
    447       8.6275      0.00000
    448       8.6466      0.00000
    449       8.6723      0.00000
    450       8.7057      0.00000
    451       8.7465      0.00000
    452       8.7472      0.00000
    453       8.7565      0.00000
    454       8.7870      0.00000
    455       8.8204      0.00000
    456       8.8427      0.00000
    457       8.8795      0.00000
    458       8.8933      0.00000
    459       8.9112      0.00000
    460       8.9256      0.00000
    461       8.9408      0.00000
    462       8.9452      0.00000
    463       8.9842      0.00000
    464       9.0089      0.00000
    465       9.0348      0.00000
    466       9.0388      0.00000
    467       9.0632      0.00000
    468       9.0825      0.00000
    469       9.1038      0.00000
    470       9.1123      0.00000
    471       9.1355      0.00000
    472       9.1464      0.00000
    473       9.1645      0.00000
    474       9.1781      0.00000
    475       9.1937      0.00000
    476       9.2168      0.00000
    477       9.2267      0.00000
    478       9.2436      0.00000
    479       9.2706      0.00000
    480       9.2837      0.00000
    481       9.2980      0.00000
    482       9.3124      0.00000
    483       9.3268      0.00000
    484       9.3410      0.00000
    485       9.3589      0.00000
    486       9.3655      0.00000
    487       9.3774      0.00000
    488       9.3808      0.00000
    489       9.4042      0.00000
    490       9.4228      0.00000
    491       9.4396      0.00000
    492       9.4533      0.00000
    493       9.4538      0.00000
    494       9.4923      0.00000
    495       9.5083      0.00000
    496       9.5169      0.00000
    497       9.5305      0.00000
    498       9.5522      0.00000
    499       9.5568      0.00000
    500       9.5614      0.00000
    501       9.5782      0.00000
    502       9.5952      0.00000
    503       9.5981      0.00000
    504       9.6064      0.00000
    505       9.6270      0.00000
    506       9.6357      0.00000
    507       9.6437      0.00000
    508       9.6529      0.00000
    509       9.6753      0.00000
    510       9.6916      0.00000
    511       9.6983      0.00000
    512       9.7171      0.00000
    513       9.7213      0.00000
    514       9.7432      0.00000
    515       9.7547      0.00000
    516       9.7664      0.00000
    517       9.8121      0.00000
    518       9.8286      0.00000
    519       9.8441      0.00000
    520       9.8559      0.00000
    521       9.8629      0.00000
    522       9.8826      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4141      2.00000
      2     -36.2746      2.00000
      3     -36.2303      2.00000
      4     -36.1902      2.00000
      5     -36.1623      2.00000
      6     -36.1311      2.00000
      7     -36.1131      2.00000
      8     -35.9596      2.00000
      9     -35.8969      2.00000
     10     -35.8788      2.00000
     11     -35.8578      2.00000
     12     -35.8082      2.00000
     13     -35.7746      2.00000
     14     -35.7567      2.00000
     15     -35.7441      2.00000
     16     -35.7420      2.00000
     17     -35.7229      2.00000
     18     -35.7140      2.00000
     19     -35.6908      2.00000
     20     -35.6855      2.00000
     21     -35.6610      2.00000
     22     -35.5391      2.00000
     23     -35.5322      2.00000
     24     -35.5290      2.00000
     25     -35.5223      2.00000
     26     -35.4969      2.00000
     27     -35.4947      2.00000
     28     -35.4309      2.00000
     29     -35.4286      2.00000
     30     -35.4263      2.00000
     31     -18.8563      2.00000
     32     -18.6602      2.00000
     33     -18.6070      2.00000
     34     -18.3987      2.00000
     35     -18.3788      2.00000
     36     -18.3399      2.00000
     37     -18.2915      2.00000
     38     -18.2749      2.00000
     39     -18.2339      2.00000
     40     -18.2083      2.00000
     41     -18.1176      2.00000
     42     -18.0997      2.00000
     43     -18.0373      2.00000
     44     -18.0360      2.00000
     45     -18.0175      2.00000
     46     -17.9987      2.00000
     47     -17.9790      2.00000
     48     -17.9087      2.00000
     49     -17.8496      2.00000
     50     -17.6756      2.00000
     51     -17.5795      2.00000
     52     -17.5540      2.00000
     53     -17.5275      2.00000
     54     -17.5128      2.00000
     55     -17.4769      2.00000
     56     -17.4188      2.00000
     57     -17.4026      2.00000
     58     -17.3826      2.00000
     59     -17.3557      2.00000
     60     -17.3406      2.00000
     61     -17.3310      2.00000
     62     -17.3137      2.00000
     63     -17.2912      2.00000
     64     -17.2405      2.00000
     65     -17.2185      2.00000
     66     -17.2154      2.00000
     67     -17.2101      2.00000
     68     -17.1920      2.00000
     69     -17.1791      2.00000
     70     -17.1781      2.00000
     71     -17.1645      2.00000
     72     -17.1404      2.00000
     73     -17.1282      2.00000
     74     -17.1129      2.00000
     75     -17.0884      2.00000
     76     -17.0768      2.00000
     77     -17.0634      2.00000
     78     -17.0417      2.00000
     79     -17.0337      2.00000
     80     -17.0224      2.00000
     81     -17.0161      2.00000
     82     -17.0093      2.00000
     83     -16.9980      2.00000
     84     -16.9837      2.00000
     85     -16.9732      2.00000
     86     -16.9660      2.00000
     87     -16.9560      2.00000
     88     -16.9525      2.00000
     89     -16.9502      2.00000
     90     -16.9331      2.00000
     91     -16.9225      2.00000
     92     -16.9171      2.00000
     93     -16.9005      2.00000
     94     -16.8951      2.00000
     95     -16.8847      2.00000
     96     -16.8657      2.00000
     97     -16.8601      2.00000
     98     -16.8478      2.00000
     99     -16.8355      2.00000
    100     -16.8271      2.00000
    101     -16.8202      2.00000
    102     -16.8060      2.00000
    103     -16.7919      2.00000
    104     -16.7845      2.00000
    105     -16.7799      2.00000
    106     -16.7757      2.00000
    107     -16.7676      2.00000
    108     -16.7643      2.00000
    109     -16.7419      2.00000
    110     -16.7354      2.00000
    111     -16.7279      2.00000
    112     -16.7201      2.00000
    113     -16.7075      2.00000
    114     -16.6986      2.00000
    115     -16.6970      2.00000
    116     -16.6806      2.00000
    117     -16.6753      2.00000
    118     -16.6715      2.00000
    119     -16.6492      2.00000
    120     -16.6400      2.00000
    121     -16.6224      2.00000
    122     -16.6145      2.00000
    123     -16.5961      2.00000
    124     -16.5900      2.00000
    125     -16.5829      2.00000
    126     -16.5694      2.00000
    127     -16.5637      2.00000
    128     -16.5505      2.00000
    129     -16.5426      2.00000
    130     -16.5401      2.00000
    131     -16.5298      2.00000
    132     -16.4837      2.00000
    133     -16.4655      2.00000
    134     -16.4309      2.00000
    135     -16.4288      2.00000
    136     -16.3975      2.00000
    137     -16.3972      2.00000
    138     -16.3634      2.00000
    139     -16.3336      2.00000
    140     -15.8471      2.00000
    141     -15.7366      2.00000
    142     -15.7239      2.00000
    143     -15.6696      2.00000
    144     -15.5917      2.00000
    145     -15.5476      2.00000
    146     -15.5331      2.00000
    147     -15.4840      2.00000
    148     -15.4528      2.00000
    149     -15.4101      2.00000
    150     -15.4077      2.00000
    151     -15.3766      2.00000
    152     -15.3563      2.00000
    153     -15.3411      2.00000
    154     -15.3340      2.00000
    155     -15.3236      2.00000
    156     -15.2910      2.00000
    157     -15.2746      2.00000
    158     -15.2405      2.00000
    159     -15.2179      2.00000
    160     -15.2072      2.00000
    161     -15.2053      2.00000
    162     -15.1946      2.00000
    163     -15.1899      2.00000
    164     -15.1721      2.00000
    165     -15.1685      2.00000
    166     -15.1665      2.00000
    167     -15.1597      2.00000
    168     -15.1304      2.00000
    169     -15.1065      2.00000
    170     -15.0930      2.00000
    171     -15.0806      2.00000
    172     -15.0693      2.00000
    173     -15.0458      2.00000
    174     -15.0415      2.00000
    175     -15.0248      2.00000
    176     -15.0067      2.00000
    177     -14.9957      2.00000
    178     -14.9833      2.00000
    179     -14.9781      2.00000
    180     -14.9584      2.00000
    181     -14.9355      2.00000
    182     -14.9209      2.00000
    183     -14.9135      2.00000
    184     -14.8896      2.00000
    185     -14.8867      2.00000
    186     -14.8639      2.00000
    187     -14.8565      2.00000
    188     -14.8445      2.00000
    189     -14.8267      2.00000
    190     -14.8200      2.00000
    191     -14.7901      2.00000
    192     -14.7656      2.00000
    193     -14.7549      2.00000
    194     -14.7309      2.00000
    195     -14.7219      2.00000
    196     -14.5512      2.00000
    197     -14.5295      2.00000
    198     -14.4537      2.00000
    199      -6.4961      2.00000
    200      -5.4362      2.00000
    201      -5.3577      2.00000
    202      -5.2457      2.00000
    203      -5.0814      2.00000
    204      -5.0801      2.00000
    205      -4.9875      2.00000
    206      -4.9672      2.00000
    207      -4.9649      2.00000
    208      -4.9336      2.00000
    209      -4.8771      2.00000
    210      -4.7972      2.00000
    211      -4.7905      2.00000
    212      -4.7493      2.00000
    213      -4.7078      2.00000
    214      -4.6738      2.00000
    215      -4.6593      2.00000
    216      -4.5984      2.00000
    217      -4.5348      2.00000
    218      -3.6855      2.00000
    219      -3.4516      2.00000
    220      -3.3971      2.00000
    221      -3.2747      2.00000
    222      -3.2415      2.00000
    223      -3.1569      2.00000
    224      -3.1087      2.00000
    225      -3.0970      2.00000
    226      -3.0793      2.00000
    227      -3.0725      2.00000
    228      -3.0154      2.00000
    229      -2.9982      2.00000
    230      -2.9780      2.00000
    231      -2.9572      2.00000
    232      -2.9379      2.00000
    233      -2.9192      2.00000
    234      -2.9005      2.00000
    235      -2.8642      2.00000
    236      -2.8272      2.00000
    237      -2.8176      2.00000
    238      -2.7892      2.00000
    239      -2.7642      2.00000
    240      -2.7508      2.00000
    241      -2.7444      2.00000
    242      -2.7326      2.00000
    243      -2.7191      2.00000
    244      -2.7039      2.00000
    245      -2.6955      2.00000
    246      -2.6668      2.00000
    247      -2.6610      2.00000
    248      -2.6324      2.00000
    249      -2.6168      2.00000
    250      -2.5920      2.00000
    251      -2.5754      2.00000
    252      -2.5703      2.00000
    253      -2.5562      2.00000
    254      -2.5519      2.00000
    255      -2.5099      2.00000
    256      -2.4931      2.00000
    257      -2.4746      2.00000
    258      -2.4407      2.00000
    259      -2.4120      2.00000
    260      -2.3961      2.00000
    261      -2.3903      2.00000
    262      -2.3757      2.00000
    263      -2.3416      2.00000
    264      -2.3329      2.00000
    265      -2.3016      2.00000
    266      -2.2803      2.00000
    267      -2.2544      2.00000
    268      -2.2218      2.00000
    269      -2.2032      2.00000
    270      -2.1864      2.00000
    271      -2.1797      2.00000
    272      -2.1456      2.00000
    273      -2.1195      2.00000
    274      -2.0777      2.00000
    275      -2.0167      2.00000
    276      -1.9374      2.00000
    277      -1.6262      2.00000
    278      -1.5489      2.00000
    279      -1.2259      2.00000
    280      -1.1337      2.00000
    281      -1.0810      2.00000
    282      -1.0420      2.00000
    283      -0.9873      2.00000
    284      -0.9748      2.00000
    285      -0.9540      2.00000
    286      -0.8965      2.00000
    287      -0.8686      2.00000
    288      -0.8172      2.00000
    289      -0.8090      2.00000
    290      -0.7841      2.00000
    291      -0.7671      2.00000
    292      -0.7613      2.00000
    293      -0.7191      2.00000
    294      -0.7154      2.00000
    295      -0.6979      2.00000
    296      -0.6850      2.00000
    297      -0.6752      2.00000
    298      -0.6489      2.00000
    299      -0.6299      2.00000
    300      -0.6215      2.00000
    301      -0.6094      2.00000
    302      -0.5575      2.00000
    303      -0.5466      2.00000
    304      -0.5380      2.00000
    305      -0.5220      2.00000
    306      -0.4913      2.00000
    307      -0.4680      2.00000
    308      -0.4550      2.00000
    309      -0.4405      2.00000
    310      -0.4255      2.00000
    311      -0.3817      2.00000
    312      -0.3778      2.00000
    313      -0.3731      2.00000
    314      -0.3546      2.00000
    315      -0.3454      2.00000
    316      -0.3181      2.00000
    317      -0.3094      2.00000
    318      -0.2978      2.00000
    319      -0.2886      2.00000
    320      -0.2779      2.00000
    321      -0.2656      2.00000
    322      -0.2448      2.00000
    323      -0.2338      2.00000
    324      -0.2229      2.00000
    325      -0.2117      2.00000
    326      -0.2066      2.00000
    327      -0.1803      2.00000
    328      -0.1678      2.00000
    329      -0.1402      2.00000
    330      -0.1288      2.00000
    331      -0.1234      2.00000
    332      -0.1163      2.00000
    333      -0.0887      2.00000
    334      -0.0667      2.00000
    335      -0.0548      2.00000
    336      -0.0142      2.00000
    337       0.0074      2.00000
    338       0.0124      2.00000
    339       0.0297      2.00000
    340       0.0464      2.00000
    341       0.0742      2.00000
    342       0.0840      2.00000
    343       0.0892      2.00000
    344       0.1237      2.00000
    345       0.1574      2.00000
    346       0.1704      2.00000
    347       0.1986      2.00000
    348       0.2151      2.00000
    349       0.2231      2.00000
    350       0.2457      2.00000
    351       0.2517      2.00000
    352       0.2799      2.00000
    353       0.3051      2.00000
    354       0.3365      2.00000
    355       0.3500      2.00000
    356       0.3843      2.00000
    357       0.4079      2.00000
    358       0.4243      2.00000
    359       0.4538      2.00000
    360       0.4778      2.00000
    361       0.4935      2.00000
    362       0.5265      2.00000
    363       0.5514      2.00000
    364       0.5557      2.00000
    365       0.6514      2.00000
    366       0.6614      2.00000
    367       0.6804      2.00000
    368       0.7080      2.00000
    369       0.7240      2.00000
    370       0.8201      2.00000
    371       0.8450      2.00000
    372       0.8664      2.00000
    373       0.9136      2.00000
    374       0.9250      2.00000
    375       0.9558      2.00000
    376       0.9999      2.00000
    377       1.0189      2.00000
    378       1.0441      2.00000
    379       1.0486      2.00000
    380       1.0789      2.00000
    381       1.0896      2.00000
    382       1.1049      2.00000
    383       1.1482      2.00000
    384       1.1739      2.00000
    385       1.1981      2.00000
    386       1.2116      2.00000
    387       1.2253      2.00000
    388       1.2439      2.00000
    389       1.2503      2.00000
    390       1.2589      2.00000
    391       1.2718      2.00000
    392       1.2840      2.00000
    393       1.2964      2.00000
    394       1.3280      2.00000
    395       1.3411      2.00000
    396       1.3471      2.00000
    397       1.3723      2.00000
    398       1.3948      2.00000
    399       1.3964      2.00000
    400       1.4076      2.00000
    401       1.4183      2.00000
    402       1.4311      2.00000
    403       1.4343      2.00000
    404       1.4652      2.00000
    405       1.4727      2.00000
    406       1.4806      2.00000
    407       1.5100      2.00000
    408       1.5143      2.00000
    409       1.5236      2.00000
    410       1.5349      2.00000
    411       1.5570      2.00000
    412       1.5731      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6158      2.00000
    416       1.6246      2.00000
    417       1.6466      2.00000
    418       1.6633      2.00000
    419       1.6930      2.00000
    420       1.7022      2.00000
    421       1.7139      2.00000
    422       1.7360      2.00000
    423       1.7667      2.00000
    424       1.7817      2.00000
    425       1.8045      2.00000
    426       1.8193      2.00000
    427       1.8389      2.00000
    428       1.8742      2.00000
    429       1.9350      2.00000
    430       1.9681      2.00000
    431       1.9920      2.00000
    432       2.0457      2.00000
    433       7.2156      0.00000
    434       7.9294      0.00000
    435       7.9931      0.00000
    436       8.0638      0.00000
    437       8.1002      0.00000
    438       8.1369      0.00000
    439       8.2697      0.00000
    440       8.3345      0.00000
    441       8.3964      0.00000
    442       8.4701      0.00000
    443       8.4920      0.00000
    444       8.5173      0.00000
    445       8.5666      0.00000
    446       8.6002      0.00000
    447       8.6066      0.00000
    448       8.6295      0.00000
    449       8.6637      0.00000
    450       8.6920      0.00000
    451       8.7114      0.00000
    452       8.7407      0.00000
    453       8.7608      0.00000
    454       8.8045      0.00000
    455       8.8229      0.00000
    456       8.8484      0.00000
    457       8.8546      0.00000
    458       8.8804      0.00000
    459       8.8966      0.00000
    460       8.9451      0.00000
    461       8.9620      0.00000
    462       8.9771      0.00000
    463       8.9975      0.00000
    464       9.0160      0.00000
    465       9.0305      0.00000
    466       9.0458      0.00000
    467       9.0541      0.00000
    468       9.0924      0.00000
    469       9.1077      0.00000
    470       9.1366      0.00000
    471       9.1452      0.00000
    472       9.1602      0.00000
    473       9.1883      0.00000
    474       9.1936      0.00000
    475       9.2176      0.00000
    476       9.2242      0.00000
    477       9.2315      0.00000
    478       9.2402      0.00000
    479       9.2497      0.00000
    480       9.2661      0.00000
    481       9.2945      0.00000
    482       9.3025      0.00000
    483       9.3312      0.00000
    484       9.3445      0.00000
    485       9.3609      0.00000
    486       9.3661      0.00000
    487       9.3692      0.00000
    488       9.3940      0.00000
    489       9.4015      0.00000
    490       9.4106      0.00000
    491       9.4239      0.00000
    492       9.4331      0.00000
    493       9.4676      0.00000
    494       9.4748      0.00000
    495       9.4994      0.00000
    496       9.5219      0.00000
    497       9.5405      0.00000
    498       9.5443      0.00000
    499       9.5684      0.00000
    500       9.5746      0.00000
    501       9.5857      0.00000
    502       9.5966      0.00000
    503       9.6008      0.00000
    504       9.6144      0.00000
    505       9.6291      0.00000
    506       9.6490      0.00000
    507       9.6544      0.00000
    508       9.6677      0.00000
    509       9.6869      0.00000
    510       9.7003      0.00000
    511       9.7051      0.00000
    512       9.7159      0.00000
    513       9.7237      0.00000
    514       9.7428      0.00000
    515       9.7584      0.00000
    516       9.7822      0.00000
    517       9.8022      0.00000
    518       9.8099      0.00000
    519       9.8276      0.00000
    520       9.8507      0.00000
    521       9.8632      0.00000
    522       9.8723      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.920   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.02855-16760.32169-15824.53970    10.52785    -4.30334   -53.94913
  Hartree  5564.96581  5661.15843  6098.07939     6.60771     4.12674   -25.54840
  E(xc)   -4054.05637 -4053.36471 -4049.01662     0.14420    -0.25185    -0.11987
  Local   -1894.90453 -2164.85769 -3465.69421   -12.76614    -7.47259    73.46516
  n-local -2183.66341 -2183.10644 -2200.09240     0.45339     0.99133    -0.73074
  augment  1164.21426  1163.39450  1164.56621    -0.37377     0.32729     0.50760
  Kinetic 15141.00585 15123.10205 15064.03163    -7.79676     5.48134     6.17737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.56346   -50.09206   -48.76222    -3.20351    -1.10109    -0.19801
  in kB     -47.48890   -48.98368   -47.68326    -3.13263    -1.07673    -0.19363
  external pressure =      -48.05 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.368E+01 0.101E+03   -.113E+03 0.597E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.305E-03 -.304E-03 0.299E-03
   0.971E+02 0.419E+01 0.984E+02   -.117E+03 0.374E+01 -.125E+03   0.201E+02 -.793E+01 0.265E+02   0.220E-03 0.456E-03 0.611E-03
   0.107E+03 0.838E+01 0.905E+02   -.125E+03 0.177E+01 -.116E+03   0.178E+02 -.102E+02 0.256E+02   -.571E-03 -.568E-03 -.190E-02
   -.886E+02 0.437E+01 -.976E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.114E+02 -.261E+02   -.315E-03 -.193E-04 0.736E-03
   -.113E+03 0.396E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.908E+01 -.274E+02   0.610E-03 0.303E-03 -.154E-02
   -.897E+02 -.129E+01 -.995E+02   0.107E+03 -.926E+01 0.127E+03   -.170E+02 0.105E+02 -.275E+02   -.132E-03 -.103E-03 -.164E-03
   -.503E+02 0.787E+02 0.100E+03   0.511E+02 -.986E+02 -.127E+03   -.880E+00 0.199E+02 0.265E+02   0.592E-04 -.255E-04 0.400E-03
   -.550E+02 0.761E+02 0.995E+02   0.587E+02 -.967E+02 -.127E+03   -.371E+01 0.206E+02 0.271E+02   -.519E-03 -.140E-03 0.919E-03
   -.631E+02 0.898E+02 0.845E+02   0.634E+02 -.110E+03 -.109E+03   -.316E+00 0.202E+02 0.249E+02   0.269E-03 -.124E-03 -.214E-02
   0.400E+02 -.736E+02 -.996E+02   -.389E+02 0.932E+02 0.126E+03   -.118E+01 -.196E+02 -.266E+02   -.696E-03 -.230E-03 0.795E-03
   0.678E+02 -.884E+02 -.105E+03   -.707E+02 0.109E+03 0.132E+03   0.285E+01 -.206E+02 -.275E+02   -.464E-03 0.317E-03 -.157E-02
   0.451E+02 -.747E+02 -.100E+03   -.446E+02 0.944E+02 0.128E+03   -.472E+00 -.197E+02 -.275E+02   -.235E-03 -.623E-04 0.135E-04
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.984E+01 0.269E+02   0.629E-04 -.124E-03 0.127E-03
   -.356E+02 -.833E+02 0.987E+02   0.523E+02 0.924E+02 -.127E+03   -.167E+02 -.911E+01 0.278E+02   0.279E-03 -.126E-04 0.961E-03
   -.435E+02 -.929E+02 0.105E+03   0.604E+02 0.101E+03 -.131E+03   -.169E+02 -.852E+01 0.263E+02   -.315E-03 -.549E-03 -.193E-02
   0.406E+02 0.689E+02 -.105E+03   -.576E+02 -.764E+02 0.132E+03   0.170E+02 0.753E+01 -.272E+02   0.188E-03 -.130E-03 0.831E-03
   0.553E+02 0.695E+02 -.102E+03   -.734E+02 -.767E+02 0.130E+03   0.181E+02 0.726E+01 -.285E+02   0.127E-02 0.305E-02 -.228E-02
   0.413E+02 0.764E+02 -.101E+03   -.586E+02 -.851E+02 0.129E+03   0.173E+02 0.870E+01 -.279E+02   0.119E-03 0.311E-03 -.637E-04
   -.913E+02 -.516E+01 0.101E+03   0.109E+03 -.408E+01 -.128E+03   -.172E+02 0.923E+01 0.274E+02   -.263E-03 -.416E-03 0.662E-03
   -.100E+03 -.666E+00 0.982E+02   0.116E+03 -.886E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   -.653E-03 0.108E-03 0.790E-03
   -.913E+02 -.674E+00 0.104E+03   0.108E+03 -.896E+01 -.131E+03   -.169E+02 0.963E+01 0.264E+02   -.353E-03 -.215E-03 -.986E-03
   0.856E+02 0.804E+00 -.102E+03   -.102E+03 0.973E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.291E-04 -.657E-03 0.368E-03
   0.888E+02 0.171E+01 -.910E+02   -.104E+03 0.900E+01 0.118E+03   0.149E+02 -.107E+02 -.273E+02   -.286E-03 -.620E-03 0.620E-03
   0.848E+02 0.603E+01 -.100E+03   -.101E+03 0.384E+01 0.129E+03   0.163E+02 -.988E+01 -.281E+02   -.324E-03 -.128E-04 -.530E-03
   0.516E+02 -.784E+02 0.100E+03   -.517E+02 0.983E+02 -.128E+03   0.554E-01 -.199E+02 0.272E+02   -.153E-03 0.241E-03 0.666E-03
   0.580E+02 -.817E+02 0.996E+02   -.580E+02 0.101E+03 -.128E+03   -.360E-01 -.196E+02 0.283E+02   0.253E-04 -.542E-03 0.104E-02
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.119E+00 -.196E+02 0.266E+02   0.240E-05 -.136E-03 -.614E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.139E+01 0.194E+02 -.272E+02   -.647E-04 0.154E-03 0.222E-03
   -.490E+02 0.808E+02 -.845E+02   0.459E+02 -.100E+03 0.110E+03   0.315E+01 0.195E+02 -.255E+02   0.549E-03 0.357E-04 -.335E-04
   -.502E+02 0.766E+02 -.991E+02   0.496E+02 -.966E+02 0.127E+03   0.602E+00 0.200E+02 -.281E+02   -.455E-03 -.334E-03 -.964E-03
   0.430E+02 0.841E+02 0.100E+03   -.599E+02 -.961E+02 -.127E+03   0.169E+02 0.119E+02 0.268E+02   0.585E-05 -.136E-04 0.923E-03
   0.518E+02 0.611E+02 0.107E+03   -.672E+02 -.708E+02 -.133E+03   0.153E+02 0.966E+01 0.260E+02   0.381E-03 -.167E-03 0.197E-02
   0.463E+02 0.810E+02 0.996E+02   -.636E+02 -.912E+02 -.125E+03   0.173E+02 0.102E+02 0.259E+02   0.366E-03 -.236E-03 -.579E-03
   -.448E+02 -.765E+02 -.100E+03   0.624E+02 0.858E+02 0.127E+03   -.176E+02 -.931E+01 -.269E+02   -.262E-03 0.325E-03 0.154E-03
   -.497E+02 -.790E+02 -.104E+03   0.679E+02 0.882E+02 0.129E+03   -.182E+02 -.919E+01 -.254E+02   0.467E-04 -.120E-02 0.213E-03
   -.410E+02 -.840E+02 -.975E+02   0.585E+02 0.952E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   0.424E-03 0.103E-02 -.115E-02
   -.648E+02 -.236E+02 -.163E+01   0.906E+02 0.428E+02 0.202E+01   -.258E+02 -.192E+02 -.382E+00   -.550E-03 -.198E-03 0.562E-03
   -.735E+02 -.265E+02 -.110E+02   0.994E+02 0.456E+02 0.125E+02   -.259E+02 -.191E+02 -.148E+01   -.625E-03 -.102E-02 0.122E-02
   -.642E+02 -.251E+02 0.108E+00   0.902E+02 0.441E+02 0.335E+00   -.260E+02 -.190E+02 -.433E+00   -.877E-03 -.323E-03 -.178E-02
   0.615E+02 0.243E+02 0.256E+01   -.873E+02 -.432E+02 -.308E+01   0.258E+02 0.189E+02 0.522E+00   -.592E-03 -.433E-03 0.117E-02
   0.753E+02 0.200E+02 0.412E+00   -.990E+02 -.415E+02 -.803E+00   0.238E+02 0.215E+02 0.386E+00   0.488E-03 -.881E-03 -.836E-03
   0.645E+02 0.228E+02 0.352E+01   -.902E+02 -.419E+02 -.354E+01   0.257E+02 0.191E+02 0.232E-01   -.745E-03 -.284E-03 -.474E-03
   0.524E+02 -.411E+02 -.162E+01   -.819E+02 0.538E+02 0.179E+01   0.295E+02 -.127E+02 -.174E+00   0.157E-03 -.168E-03 0.466E-03
   0.530E+02 -.363E+02 -.648E+01   -.823E+02 0.501E+02 0.624E+01   0.294E+02 -.138E+02 0.239E+00   0.470E-03 -.886E-03 0.120E-02
   0.506E+02 -.503E+02 0.316E+01   -.800E+02 0.632E+02 -.264E+01   0.293E+02 -.129E+02 -.522E+00   0.104E-02 -.667E-03 -.220E-02
   -.522E+02 0.468E+02 0.214E+01   0.814E+02 -.595E+02 -.253E+01   -.292E+02 0.127E+02 0.395E+00   0.700E-03 -.438E-03 0.107E-02
   -.602E+02 0.184E+02 0.415E+01   0.909E+02 -.295E+02 -.455E+01   -.307E+02 0.112E+02 0.401E+00   -.150E-02 0.723E-03 -.354E-03
   -.521E+02 0.425E+02 0.313E+01   0.815E+02 -.553E+02 -.316E+01   -.294E+02 0.128E+02 0.359E-01   0.598E-03 -.597E-03 -.364E-03
   0.114E+02 0.664E+02 0.428E+01   -.767E+01 -.982E+02 -.465E+01   -.375E+01 0.318E+02 0.367E+00   -.396E-03 0.558E-03 0.526E-03
   0.977E+01 0.699E+02 0.304E+01   -.511E+01 -.102E+03 -.371E+01   -.465E+01 0.317E+02 0.672E+00   -.173E-03 0.117E-02 0.114E-02
   0.945E+01 0.709E+02 0.104E+02   -.566E+01 -.103E+03 -.109E+02   -.379E+01 0.320E+02 0.496E+00   -.510E-03 0.962E-03 -.231E-02
   -.910E+01 -.698E+02 -.804E+01   0.564E+01 0.102E+03 0.886E+01   0.345E+01 -.321E+02 -.820E+00   -.501E-03 0.984E-03 0.120E-02
   0.129E+02 -.573E+02 -.478E+01   -.202E+02 0.886E+02 0.500E+01   0.730E+01 -.313E+02 -.217E+00   -.133E-03 0.854E-03 -.623E-03
   -.109E+02 -.659E+02 -.258E+01   0.719E+01 0.977E+02 0.323E+01   0.374E+01 -.318E+02 -.645E+00   -.371E-03 0.766E-03 -.269E-03
   -.859E+02 0.133E+02 0.560E+01   0.114E+03 0.152E+01 -.662E+01   -.285E+02 -.148E+02 0.102E+01   0.329E-04 -.181E-03 0.408E-03
   -.832E+02 0.627E+01 0.191E+02   0.111E+03 0.934E+01 -.225E+02   -.280E+02 -.156E+02 0.340E+01   -.105E-03 -.236E-03 0.152E-02
   -.872E+02 0.172E+02 0.484E+01   0.116E+03 -.221E+01 -.541E+01   -.285E+02 -.150E+02 0.561E+00   0.398E-03 -.496E-04 -.197E-02
   0.860E+02 -.135E+02 -.406E+01   -.115E+03 -.121E+01 0.391E+01   0.287E+02 0.147E+02 0.157E+00   0.388E-03 0.228E-03 0.962E-03
   0.654E+02 0.104E+02 -.194E+02   -.916E+02 -.270E+02 0.214E+02   0.262E+02 0.166E+02 -.204E+01   0.256E-03 -.748E-04 -.357E-03
   0.852E+02 -.121E+02 0.303E+01   -.114E+03 -.272E+01 -.317E+01   0.285E+02 0.148E+02 0.144E+00   0.196E-03 0.280E-03 -.268E-04
   0.319E+02 -.809E+02 0.539E+01   -.590E+02 0.981E+02 -.641E+01   0.270E+02 -.172E+02 0.102E+01   -.249E-03 0.205E-03 0.429E-03
   0.313E+02 -.771E+02 0.603E+01   -.585E+02 0.942E+02 -.867E+01   0.272E+02 -.171E+02 0.264E+01   -.490E-03 0.390E-04 0.157E-02
   0.321E+02 -.869E+02 0.511E+01   -.594E+02 0.104E+03 -.569E+01   0.273E+02 -.175E+02 0.584E+00   -.164E-03 -.435E-04 -.158E-02
   -.333E+02 0.828E+02 -.237E+01   0.605E+02 -.100E+03 0.196E+01   -.272E+02 0.176E+02 0.417E+00   -.263E-03 0.500E-04 0.106E-02
   -.552E+02 0.521E+02 -.220E+01   0.833E+02 -.656E+02 0.309E+01   -.281E+02 0.136E+02 -.894E+00   0.620E-03 -.408E-04 -.710E-03
   -.320E+02 0.799E+02 0.128E+01   0.591E+02 -.971E+02 -.124E+01   -.271E+02 0.172E+02 -.403E-01   -.295E-03 0.209E-05 -.917E-04
   0.551E+02 0.674E+02 -.234E+01   -.565E+02 -.994E+02 0.235E+01   0.140E+01 0.320E+02 -.302E-02   -.355E-04 -.771E-04 0.486E-03
   0.658E+02 0.696E+02 -.102E+02   -.685E+02 -.102E+03 0.106E+02   0.264E+01 0.322E+02 -.408E+00   -.929E-04 -.244E-03 0.700E-03
   0.549E+02 0.639E+02 -.653E+01   -.562E+02 -.959E+02 0.813E+01   0.134E+01 0.320E+02 -.159E+01   0.391E-04 0.310E-04 -.120E-02
   -.517E+02 -.670E+02 0.978E+01   0.530E+02 0.990E+02 -.119E+02   -.135E+01 -.320E+02 0.212E+01   -.817E-04 -.692E-03 0.545E-03
   -.421E+02 -.669E+02 0.200E+02   0.423E+02 0.988E+02 -.243E+02   -.191E+00 -.318E+02 0.431E+01   0.239E-03 -.152E-02 -.115E-02
   -.546E+02 -.687E+02 0.962E+01   0.560E+02 0.101E+03 -.107E+02   -.142E+01 -.321E+02 0.109E+01   0.183E-03 -.362E-03 -.448E-03
   -.113E+00 0.219E+00 0.310E+02   0.304E+00 0.223E+00 -.640E+02   -.192E+00 -.444E+00 0.329E+02   0.633E-04 -.232E-03 0.872E-03
   -.660E+01 -.112E+02 0.189E+02   0.105E+02 0.201E+02 -.508E+02   -.393E+01 -.888E+01 0.318E+02   0.137E-02 0.216E-02 -.425E-02
   0.218E+01 0.318E+01 0.512E+02   -.207E+01 -.265E+01 -.840E+02   -.111E+00 -.531E+00 0.328E+02   0.280E-03 -.846E-04 -.300E-02
   -.523E+00 -.586E+00 0.285E+02   0.110E+01 0.178E+01 -.612E+02   -.584E+00 -.120E+01 0.328E+02   0.372E-04 -.172E-03 0.671E-03
   0.398E+02 0.906E+02 -.111E+01   -.515E+02 -.123E+03 -.182E+02   0.116E+02 0.320E+02 0.193E+02   0.136E-02 0.333E-02 0.234E-02
   0.310E+00 0.116E+00 0.350E+02   -.258E+00 0.294E+00 -.679E+02   -.532E-01 -.411E+00 0.329E+02   0.174E-03 -.149E-03 0.400E-03
   0.106E+03 0.458E+02 0.433E+01   -.104E+03 -.466E+02 -.423E+01   -.190E+01 0.819E+00 -.967E-01   -.320E-03 -.201E-03 0.952E-03
   0.991E+02 0.340E+02 -.211E+02   -.972E+02 -.349E+02 0.200E+02   -.190E+01 0.909E+00 0.101E+01   0.200E-04 -.374E-03 0.228E-02
   0.114E+03 0.512E+02 0.207E+02   -.112E+03 -.519E+02 -.199E+02   -.185E+01 0.775E+00 -.874E+00   0.300E-03 0.218E-03 -.391E-02
   -.108E+03 -.484E+02 -.413E+01   0.106E+03 0.491E+02 0.366E+01   0.199E+01 -.756E+00 0.460E+00   -.856E-04 0.459E-03 0.204E-02
   -.116E+03 -.740E+02 -.970E+01   0.113E+03 0.729E+02 0.969E+01   0.290E+01 0.112E+01 0.385E-02   0.329E-04 0.539E-03 -.940E-03
   -.107E+03 -.464E+02 0.176E+02   0.105E+03 0.472E+02 -.171E+02   0.201E+01 -.782E+00 -.559E+00   -.496E-04 -.545E-05 -.739E-03
   -.966E+02 0.694E+02 0.515E+01   0.963E+02 -.673E+02 -.511E+01   0.345E+00 -.209E+01 -.450E-01   0.360E-04 -.575E-03 0.124E-02
   -.931E+02 0.638E+02 -.178E+02   0.929E+02 -.620E+02 0.167E+02   0.201E+00 -.177E+01 0.109E+01   -.103E-03 -.199E-03 0.196E-02
   -.986E+02 0.796E+02 0.285E+02   0.984E+02 -.775E+02 -.277E+02   0.117E+00 -.206E+01 -.808E+00   -.374E-03 -.548E-03 -.393E-02
   0.908E+02 -.713E+02 -.111E+01   -.905E+02 0.692E+02 0.921E+00   -.283E+00 0.212E+01 0.189E+00   -.330E-03 -.582E-03 0.230E-02
   0.109E+03 -.367E+02 -.617E+01   -.107E+03 0.349E+02 0.635E+01   -.236E+01 0.183E+01 -.180E+00   -.448E-03 -.627E-03 -.112E-02
   0.953E+02 -.699E+02 0.130E+02   -.950E+02 0.677E+02 -.125E+02   -.317E+00 0.212E+01 -.520E+00   0.410E-04 -.293E-03 -.812E-03
   -.113E+02 -.118E+03 0.619E+01   0.963E+01 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.119E+00   0.322E-03 0.385E-03 0.118E-02
   -.812E+01 -.114E+03 -.167E+02   0.670E+01 0.113E+03 0.160E+02   0.140E+01 0.145E+01 0.701E+00   0.310E-03 0.280E-03 0.224E-02
   -.760E+01 -.121E+03 0.350E+02   0.596E+01 0.119E+03 -.340E+02   0.164E+01 0.122E+01 -.100E+01   0.720E-03 0.286E-03 -.403E-02
   0.138E+02 0.112E+03 -.511E+01   -.121E+02 -.111E+03 0.469E+01   -.166E+01 -.129E+01 0.413E+00   0.411E-03 -.183E-03 0.219E-02
   -.475E+02 0.108E+03 -.679E+01   0.464E+02 -.105E+03 0.669E+01   0.113E+01 -.276E+01 0.964E-01   0.969E-03 0.245E-03 -.121E-02
   0.115E+02 0.117E+03 0.126E+02   -.992E+01 -.116E+03 -.121E+02   -.163E+01 -.131E+01 -.474E+00   0.310E-03 0.136E-03 -.407E-03
   0.523E+01 0.656E+01 -.698E+02   -.502E+01 -.647E+01 0.693E+02   -.211E+00 -.987E-01 0.491E+00   -.207E-03 0.249E-03 0.310E-02
   -.107E+02 -.846E+01 -.305E+02   0.103E+02 0.821E+01 0.314E+02   0.344E+00 0.235E+00 -.969E+00   -.198E-03 -.210E-04 -.372E-02
   0.261E+01 0.231E-01 -.453E+02   -.254E+01 -.283E-01 0.457E+02   -.668E-01 -.348E-03 -.412E+00   -.140E-03 -.154E-04 0.740E-03
   0.462E+00 0.130E+02 0.364E+02   -.337E+00 -.127E+02 -.372E+02   -.122E+00 -.286E+00 0.787E+00   -.281E-05 -.268E-03 0.316E-02
   0.248E+01 -.725E+01 0.669E+02   -.282E+01 0.733E+01 -.659E+02   0.337E+00 -.771E-01 -.938E+00   -.192E-03 -.154E-03 -.330E-02
   -.139E+01 -.515E+00 0.584E+02   0.138E+01 0.521E+00 -.583E+02   0.118E-01 -.542E-02 -.141E+00   -.181E-03 0.225E-04 0.580E-03
   0.431E+01 0.912E-01 -.603E+02   -.419E+01 -.111E+00 0.601E+02   -.126E+00 0.151E-01 0.187E+00   -.464E-05 -.162E-03 0.142E-02
   0.999E+01 -.177E+02 -.647E+02   -.102E+02 0.174E+02 0.639E+02   0.243E+00 0.241E+00 0.774E+00   -.513E-04 -.266E-03 0.930E-03
   0.402E+01 -.219E+01 -.375E+02   -.397E+01 0.216E+01 0.384E+02   -.488E-01 0.141E-01 -.852E+00   -.271E-03 -.348E-03 -.263E-02
   -.457E+01 0.414E+01 0.443E+02   0.453E+01 -.409E+01 -.448E+02   0.317E-01 -.507E-01 0.446E+00   -.221E-03 0.253E-03 0.141E-02
   -.734E+01 0.228E+02 0.295E+02   0.744E+01 -.227E+02 -.305E+02   -.110E+00 -.976E-01 0.974E+00   -.472E-03 0.267E-03 0.131E-02
   -.480E+01 -.213E+01 0.707E+02   0.466E+01 0.215E+01 -.702E+02   0.140E+00 -.130E-01 -.545E+00   -.139E-03 0.285E-03 -.296E-02
   0.103E+02 0.413E+02 0.210E+01   -.114E+02 -.405E+02 -.193E+01   0.102E+01 -.737E+00 -.174E+00   -.128E-03 -.509E-03 0.551E-03
   0.117E+02 0.378E+02 0.534E+01   -.127E+02 -.372E+02 -.536E+01   0.104E+01 -.624E+00 0.347E-02   0.126E-04 -.519E-03 0.128E-02
   0.863E+01 0.456E+02 0.244E+01   -.961E+01 -.448E+02 -.197E+01   0.980E+00 -.770E+00 -.455E+00   -.131E-03 -.680E-03 -.188E-02
   -.702E+01 -.430E+02 -.672E+00   0.800E+01 0.421E+02 0.483E+00   -.981E+00 0.841E+00 0.184E+00   -.122E-04 -.634E-03 0.104E-02
   -.186E+02 -.302E+02 -.652E+01   0.205E+02 0.292E+02 0.638E+01   -.185E+01 0.104E+01 0.144E+00   -.261E-03 -.495E-03 -.596E-03
   -.990E+01 -.408E+02 0.325E+01   0.109E+02 0.400E+02 -.284E+01   -.103E+01 0.807E+00 -.408E+00   -.913E-04 -.500E-03 -.289E-03
   -.411E+02 -.129E+02 0.185E+01   0.409E+02 0.117E+02 -.172E+01   0.154E+00 0.126E+01 -.128E+00   0.390E-03 0.217E-03 0.484E-03
   -.425E+02 -.159E+02 0.170E+01   0.423E+02 0.146E+02 -.218E+01   0.238E+00 0.130E+01 0.480E+00   0.398E-03 0.306E-03 0.136E-02
   -.443E+02 -.132E+02 0.782E+00   0.440E+02 0.121E+02 -.119E+00   0.277E+00 0.107E+01 -.649E+00   0.388E-03 0.452E-03 -.189E-02
   0.402E+02 0.136E+02 0.220E+00   -.400E+02 -.124E+02 -.183E+00   -.250E+00 -.126E+01 -.394E-01   0.338E-03 0.559E-03 0.105E-02
   0.469E+02 -.243E+01 -.186E+01   -.470E+02 0.454E+01 0.196E+01   0.804E-02 -.212E+01 -.924E-01   0.421E-03 0.542E-03 -.627E-03
   0.410E+02 0.126E+02 0.286E+01   -.408E+02 -.113E+02 -.252E+01   -.191E+00 -.134E+01 -.339E+00   0.313E-03 0.501E-03 -.324E-03
   0.313E+02 -.283E+02 0.223E+00   -.302E+02 0.288E+02 -.575E-01   -.112E+01 -.531E+00 -.171E+00   -.186E-03 0.328E-03 0.557E-03
   0.323E+02 -.286E+02 -.731E+01   -.316E+02 0.289E+02 0.700E+01   -.762E+00 -.288E+00 0.311E+00   -.295E-03 0.139E-03 0.114E-02
   0.307E+02 -.357E+02 0.405E+01   -.296E+02 0.362E+02 -.338E+01   -.113E+01 -.469E+00 -.664E+00   -.585E-03 0.160E-03 -.183E-02
   -.300E+02 0.280E+02 0.119E+01   0.288E+02 -.285E+02 -.136E+01   0.124E+01 0.571E+00 0.158E+00   -.468E-03 0.238E-03 0.108E-02
   -.177E+02 0.115E+02 0.914E+01   0.174E+02 -.120E+02 -.720E+01   0.256E+00 0.521E+00 -.193E+01   -.515E-03 -.573E-04 -.271E-03
   -.319E+02 0.286E+02 0.333E+01   0.307E+02 -.291E+02 -.289E+01   0.121E+01 0.436E+00 -.432E+00   -.369E-03 0.117E-03 -.316E-03
   0.110E+01 0.207E+01 -.744E+02   -.124E+01 -.232E+01 0.822E+02   0.143E+00 0.257E+00 -.785E+01   0.229E-04 -.273E-04 0.333E-03
   -.109E+00 -.461E+01 -.772E+02   0.654E+00 0.649E+01 0.851E+02   -.552E+00 -.190E+01 -.787E+01   0.856E-04 0.885E-04 -.582E-03
   0.339E-01 0.591E+00 -.750E+02   -.424E-01 -.679E+00 0.829E+02   0.622E-02 0.834E-01 -.785E+01   0.233E-04 -.154E-04 0.214E-04
   0.364E+00 0.882E+00 -.752E+02   -.414E+00 -.979E+00 0.830E+02   0.479E-01 0.947E-01 -.786E+01   0.150E-04 -.366E-04 0.177E-03
   -.833E+01 -.146E+02 0.307E+02   0.100E+02 0.191E+02 -.339E+02   -.170E+01 -.446E+01 0.325E+01   0.368E-04 -.113E-04 0.311E-03
   0.391E+00 0.146E+01 -.733E+02   -.425E+00 -.164E+01 0.811E+02   0.343E-01 0.172E+00 -.783E+01   0.425E-04 -.254E-04 -.248E-03
   0.671E+01 0.150E+02 -.737E+02   -.761E+01 -.170E+02 0.814E+02   0.946E+00 0.208E+01 -.761E+01   0.663E-04 0.104E-04 0.318E-03
 -----------------------------------------------------------------------------------------------
   -.514E+01 -.142E+02 -.137E+03   -.117E-11 -.153E-12 -.426E-12   0.515E+01 0.142E+02 0.137E+03   -.193E-02 0.631E-03 -.644E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84060      0.70402      0.43087        -0.001794     -0.004076      0.003453
      2.72918      0.63037      7.38472         0.012949      0.003691     -0.001100
      2.84239      0.68120     14.24993        -0.007768     -0.001216     -0.005076
      1.89824      7.53368      6.37835         0.000375     -0.005921      0.004348
      2.08203      7.57012     13.26214         0.011390      0.004628     -0.005146
      1.90126      7.55452     20.20897         0.002883     -0.004303      0.000154
      7.56906      2.12532      0.44542        -0.000648      0.000348      0.003823
      7.66991      2.09047      7.39887        -0.010124      0.003209     -0.001797
      7.48623      2.13142     14.28053         0.005550      0.001610      0.001987
     -2.68528      6.12587      6.36104        -0.008616      0.001031      0.007391
     -2.88262      6.22072     13.22836        -0.011372     -0.000528     -0.003374
     -2.72227      6.14156     20.19449        -0.003555     -0.001280     -0.000509
      3.94968      5.45701      0.41972        -0.003899     -0.006624      0.000096
      3.93744      5.36467      7.32344        -0.006383      0.002536      0.005546
      3.92284      5.34214     14.19752        -0.004830     -0.010063     -0.008874
      0.83481      2.93293      6.41776        -0.003666     -0.000845     -0.002573
      0.78833      2.80655     13.36997         0.023453      0.058565      0.008283
      0.83675      2.90179     20.22905        -0.002339      0.003629      0.001798
      1.92638      7.61279      3.88288        -0.003884     -0.005651      0.000326
      1.94862      7.55205     10.77568         0.000018     -0.002579     -0.006662
      1.91904      7.58745     17.70723        -0.003807     -0.004680     -0.003446
      2.93105      0.73433      2.93300         0.000184     -0.004197     -0.000551
      3.01308      0.71903      9.87706        -0.003654     -0.004633     -0.003522
      2.90617      0.68138     16.75164         0.004512     -0.006085     -0.006855
     -2.71535      6.15686      3.86035        -0.004059     -0.001456      0.001757
     -2.74851      6.16945     10.74441        -0.002667      0.001085     -0.006897
     -2.73666      6.15016     17.69173         0.001244      0.001728     -0.004181
      7.46331      2.16591      2.94437        -0.003403     -0.000839     -0.001048
      7.35281      2.17952      9.87633         0.008825     -0.006330     -0.008502
      7.45317      2.15587     16.77924        -0.004215      0.001016     -0.005437
      0.82914      2.73574      3.91923        -0.001203     -0.000079     -0.000424
      0.75901      2.43589     10.92702         0.006782      0.000339      0.031095
      0.81792      2.80119     17.73115        -0.004063     -0.006987     -0.000907
      3.96655      5.43736      2.92145        -0.002220      0.001639     -0.002748
      3.96679      5.39766      9.83432        -0.002182     -0.012398     -0.003155
      3.95043      5.46769     16.70867        -0.004329      0.010944     -0.017515
     -0.83497      4.03865      1.69997        -0.000695     -0.000100      0.001389
     -0.83205      4.01776      8.69444         0.005580     -0.006527     -0.001810
     -0.86757      4.02693     15.51750         0.004978      0.007303      0.008529
      5.63324      4.26184      5.10032         0.002555      0.000072      0.000672
      5.67000      4.19389     11.99655         0.012413     -0.007464     -0.005080
      5.61928      4.25557     18.93762         0.004503      0.004504     -0.003865
      1.71856      5.53892      1.68144        -0.005315     -0.001475     -0.001398
      1.71780      5.55289      8.59783        -0.007418     -0.007824     -0.000503
      1.70612      5.50506     15.47753        -0.007377      0.001273     -0.001700
      3.06560      2.74611      5.14685        -0.010153      0.002922     -0.002599
      3.03472      2.64127     12.07877        -0.008537      0.014414      0.004211
      3.06717      2.75015     18.95248        -0.010336     -0.000594      0.000785
     -0.85049      7.00786      1.65693        -0.002171     -0.006364     -0.001324
     -0.81953      6.99890      8.56398        -0.001879     -0.009135     -0.002751
     -0.86303      6.96754     15.45812        -0.002949     -0.016252     -0.007330
      5.66940      1.30135      5.17226        -0.001840     -0.014185     -0.000913
      5.66349      1.24370     12.06773        -0.000523     -0.007787     -0.001662
      5.64441      1.28302     18.97213         0.000261     -0.012247      0.002869
      5.03821      1.04624      1.61905        -0.004659     -0.005718     -0.001942
      5.00578      1.06000      8.42638         0.002236     -0.009354      0.008679
      5.02774      1.00875     15.44971        -0.002449     -0.007842     -0.008476
     -0.24612      7.26914      5.11979        -0.003924     -0.007227      0.001485
     -0.13165      7.17683     12.12373         0.001162     -0.004712      0.005888
     -0.24418      7.24412     18.94146        -0.003056     -0.005415      0.004643
      6.15825      3.84925      1.62901         0.001217     -0.003589     -0.000003
      6.16331      3.84015      8.46634         0.004716     -0.004085      0.007577
      6.12606      3.85443     15.48508         0.001981     -0.003698      0.001255
     -1.35652      4.42855      5.09411         0.000173     -0.001652      0.003243
     -1.37372      4.54649     12.07337         0.005554      0.002357     -0.001572
     -1.37144      4.44194     18.93534         0.001205     -0.002591     -0.000565
      3.16270      3.41774      1.66894        -0.002122      0.001101      0.002723
      3.09020      3.38377      8.62734         0.002394      0.001071     -0.008580
      3.14942      3.38257     15.54204         0.002891      0.005765      0.010200
      1.61912      4.86401      5.04344        -0.003160     -0.000579     -0.003323
      1.55280      4.69592     11.88834         0.011651      0.005806     -0.022339
      1.62974      4.87544     18.90336        -0.001075     -0.000054     -0.005896
      0.01123      0.01157      1.90543        -0.001975     -0.001844     -0.002245
      4.73053      8.20274      8.79339         0.016349      0.030766     -0.077667
      4.76890      8.27736     15.74220         0.000772      0.001716     -0.005595
      0.00289     -0.01046      5.37528        -0.003129     -0.000849      0.001673
      9.62856      0.20622     12.04823         0.011958      0.024810     -0.034644
      0.00509      0.00987     19.16774        -0.001244     -0.001422     -0.002728
      1.20359      2.08133      1.67369        -0.000652     -0.003154     -0.001660
      1.13241      2.00928      8.53920         0.006542      0.009286     -0.005186
      1.20534      2.05057     15.57940         0.003224      0.000987      0.003441
      3.57483      6.19915      5.08971        -0.000019     -0.003735     -0.002987
      3.52721      6.04299     12.01605         0.011300      0.010245     -0.008059
      3.58601      6.20499     18.95087         0.001072     -0.003015     -0.002494
      7.16984      0.01230      1.66118        -0.001754     -0.001896     -0.000117
      7.11966     -0.00182      8.51591         0.009097     -0.004241      0.001740
      7.16808      0.00110     15.53411        -0.000162     -0.001297      0.000006
      2.38664      0.00784      5.09163        -0.001476     -0.001916     -0.000467
      2.64899     -0.02057     12.03674        -0.000736     -0.001686     -0.000805
      2.39983      0.00150     18.96490        -0.001257     -0.000442     -0.000540
     -3.57403      6.21074      1.65055        -0.002697     -0.002472     -0.000364
     -3.56382      6.18306      8.48683        -0.015861      0.000020      0.004636
      5.96109      6.21373     15.50888         0.000642     -0.001698     -0.000798
     -1.19372      2.06189      5.10856        -0.003477     -0.000783     -0.002554
      7.96536      2.29236     12.06523        -0.014361      0.000586      0.000226
     -1.19296      2.08155     18.97747        -0.002242     -0.002546      0.001137
      0.02639      5.48967      6.82421        -0.002960     -0.003283     -0.001892
      0.03352      5.42590     13.82009         0.006595     -0.014800     -0.001030
      0.01852      5.50852     20.69269        -0.000702     -0.005490     -0.000371
      4.73918      2.84221      6.79081         0.002886     -0.011773     -0.001421
      4.73177      2.77094     13.80444        -0.000034      0.002589      0.002417
      4.77002      2.78524     20.66963        -0.002341      0.000184     -0.000880
      4.79901      2.74589      3.38516        -0.001553     -0.004677     -0.000160
      4.75538      2.70563     10.25007         0.000210     -0.001725     -0.000919
      4.79300      2.72917     17.26542         0.001161     -0.009972      0.001310
     -0.00990      5.56141      3.36524        -0.003396     -0.001535     -0.001157
     -0.00981      5.59309     10.26416        -0.002944      0.003795     -0.003000
     -0.01296      5.53045     17.23515        -0.002255      0.002862      0.001014
      3.68498      0.26585      1.65928        -0.001874      0.004768     -0.003488
      3.67561      0.24973      8.54936         0.000339      0.011068     -0.005769
      3.67563      0.22698     15.48614        -0.004115      0.013104      0.004524
      1.11254      8.03886      5.13436        -0.003570      0.008184     -0.004379
      1.20140      7.99398     12.06048        -0.000120      0.008269      0.003357
      1.10917      8.02414     18.96269        -0.002743      0.010819      0.004293
      7.50984      3.06677      1.68005        -0.008944     -0.005990     -0.001926
      7.50548      3.05647      8.59587        -0.006836     -0.011865     -0.002967
      7.47193      3.06576     15.52800        -0.015641     -0.014377      0.012732
     -2.70194      5.22085      5.09876        -0.016598     -0.009145     -0.002014
     -2.76262      5.27483     12.01010        -0.007302     -0.010922     -0.001086
     -2.72291      5.22586     18.94381        -0.014344     -0.010586      0.001723
      3.16378      4.98045      1.67433         0.004022     -0.007352     -0.004897
      3.14164      4.94568      8.59103         0.010110     -0.013570     -0.006016
      3.15079      4.94400     15.49404         0.016514     -0.004914      0.009833
      1.61820      3.30378      5.12577         0.009143     -0.007261     -0.009015
      1.57002      3.14766     12.07687         0.013453      0.011974      0.010213
      1.62362      3.31464     18.95904         0.012411     -0.007493      0.002416
     -4.79099      8.22902      6.35295        -0.000475      0.004755     -0.007129
      0.15163      0.45849     12.99320        -0.006492     -0.011705      0.055449
      0.00420     -0.00099     20.14668        -0.002323     -0.004460      0.003728
      0.00525     -0.00069      2.88366        -0.001675     -0.002034      0.001541
      0.38459      1.04293     11.50796         0.018261      0.052327      0.043077
      4.76457      8.25619     16.72210         0.000436     -0.001426     -0.011701
      4.61393      7.94552      9.72592         0.044470      0.090891      0.099367
 -----------------------------------------------------------------------------------
    total drift:                                0.009154     -0.003581     -0.012501


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.70987463 eV

  energy  without entropy=     -941.70987463  energy(sigma->0) =     -941.70987463
 
 d Force = 0.3177922E-02[ 0.208E-02, 0.428E-02]  d Energy = 0.3181979E-02-0.406E-05
 d Force =-0.7409455E+00[-0.745E+00,-0.736E+00]  d Ewald  =-0.7409370E+00-0.853E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.56346     -3.20351     -0.19801
     -3.20351    -50.09206     -1.10109
     -0.19801     -1.10109    -48.76222
  FORCES: max atom, RMS     0.141819    0.020440
  FORCE total and by dimension    0.235721    0.099367
  Stress total and by dimension   85.254952   50.092063
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.268E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9176
 eigenvalue spectrum of G is  0.0760  3.7591


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61474.45 KBytes
  max/ min on nodes  :       5764.78       4785.87

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.74: real time    9.78


----------------------------------------- Iteration   86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2258026E-02  (-0.1456742E+00)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8737218 magnetization 

 Broyden mixing:
  rms(total) = 0.25662E-01    rms(broyden)= 0.25503E-01
  rms(prec ) = 0.26169E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.19647900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06526869
  PAW double counting   =    101776.73060576  -101772.95700613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.03469708
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71213297 eV

  energy without entropy =     -941.71213297  energy(sigma->0) =     -941.71213297


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3322557E-02  (-0.3683905E-02)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8734448 magnetization 

 Broyden mixing:
  rms(total) = 0.12432E-01    rms(broyden)= 0.12404E-01
  rms(prec ) = 0.12918E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9759
  0.9759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.23852908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06813702
  PAW double counting   =    101783.37102834  -101779.59760184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.99866475
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71545552 eV

  energy without entropy =     -941.71545552  energy(sigma->0) =     -941.71545552


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5120
 total energy-change (2. order) : 0.2111386E-03  (-0.1029304E-03)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8734214 magnetization 

 Broyden mixing:
  rms(total) = 0.77108E-02    rms(broyden)= 0.77072E-02
  rms(prec ) = 0.80299E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6729
  1.0250  2.3209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.25699275
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06858911
  PAW double counting   =    101783.63943666  -101779.86619246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.98025975
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71524438 eV

  energy without entropy =     -941.71524438  energy(sigma->0) =     -941.71524438


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4318
 total energy-change (2. order) : 0.1940007E-04  (-0.6949729E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8734821 magnetization 

 Broyden mixing:
  rms(total) = 0.24586E-02    rms(broyden)= 0.24561E-02
  rms(prec ) = 0.26052E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3948
  2.2958  0.9443  0.9443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.29084469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06939150
  PAW double counting   =    101783.91310247  -101780.13985377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94719530
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71522498 eV

  energy without entropy =     -941.71522498  energy(sigma->0) =     -941.71522498


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.07: real time    1.07
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.48: real time    1.49

 eigenvalue-minimisations  :  6026
 total energy-change (2. order) : 0.1933100E-04  (-0.4898057E-05)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8734249 magnetization 

 Broyden mixing:
  rms(total) = 0.10817E-02    rms(broyden)= 0.10815E-02
  rms(prec ) = 0.11382E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4173
  2.3958  1.1777  1.1777  0.9181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.29431677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06966858
  PAW double counting   =    101784.05747708  -101780.28413170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94407764
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71520565 eV

  energy without entropy =     -941.71520565  energy(sigma->0) =     -941.71520565


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.05: real time    1.05
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.46: real time    1.47

 eigenvalue-minimisations  :  5781
 total energy-change (2. order) :-0.3922760E-06  (-0.2796989E-05)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8733979 magnetization 

 Broyden mixing:
  rms(total) = 0.46639E-03    rms(broyden)= 0.46565E-03
  rms(prec ) = 0.49518E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4535
  2.5208  1.0558  1.0558  1.3176  1.3176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.29666388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06983416
  PAW double counting   =    101784.19917252  -101780.42551148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94221217
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71520605 eV

  energy without entropy =     -941.71520605  energy(sigma->0) =     -941.71520605


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   86(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4859
 total energy-change (2. order) :-0.3487512E-06  (-0.9457015E-06)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8733979 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.38822568
  -Hartree energ DENC   =    -17325.29741329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06981344
  PAW double counting   =    101784.22751730  -101780.45366656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94163209
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71520639 eV

  energy without entropy =     -941.71520639  energy(sigma->0) =     -941.71520639


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2375       2 -71.5347       3 -71.5915       4 -71.3423       5 -71.8521
       6 -71.2559       7 -71.2269       8 -71.5021       9 -71.6642      10 -71.3352
      11 -71.7793      12 -71.2527      13 -71.2340      14 -71.5210      15 -71.6344
      16 -71.3386      17 -71.8404      18 -71.2647      19 -71.2853      20 -71.8343
      21 -71.3432      22 -71.2099      23 -71.5941      24 -71.4658      25 -71.3129
      26 -71.7962      27 -71.3303      28 -71.2079      29 -71.6584      30 -71.4941
      31 -71.2855      32 -72.2294      33 -71.3628      34 -71.2071      35 -71.6035
      36 -71.4695      37 -71.4462      38 -71.7964      39 -71.7810      40 -71.5531
      41 -72.1026      42 -71.5318      43 -71.4404      44 -71.7460      45 -71.7969
      46 -71.5642      47 -72.0676      48 -71.5408      49 -71.4547      50 -71.7830
      51 -71.7522      52 -71.5298      53 -72.1517      54 -71.5330      55 -71.4314
      56 -71.7570      57 -71.7297      58 -71.5075      59 -72.1889      60 -71.5052
      61 -71.4218      62 -71.7551      63 -71.7433      64 -71.5169      65 -72.1252
      66 -71.5037      67 -71.4258      68 -71.7346      69 -71.7542      70 -71.5267
      71 -72.1710      72 -71.5137      73 -70.9016      74 -71.2781      75 -71.1939
      76 -70.9923      77 -73.9455      78 -70.9738      79 -44.3014      80 -44.7609
      81 -44.5293      82 -44.4144      83 -45.3004      84 -44.4095      85 -44.3047
      86 -44.5844      87 -44.5980      88 -44.4054      89 -44.9887      90 -44.3694
      91 -44.3040      92 -44.6117      93 -44.6223      94 -44.3984      95 -45.1287
      96 -44.3702      97 -44.8501      98 -45.0675      99 -44.6429     100 -44.6812
     101 -45.0460     102 -44.5730     103 -44.6662     104 -45.1221     105 -44.7828
     106 -44.5635     107 -44.9854     108 -44.7396     109 -86.2672     110 -86.5970
     111 -86.5689     112 -86.3532     113 -86.9301     114 -86.3445     115 -86.2628
     116 -86.6108     117 -86.5966     118 -86.3615     119 -86.8768     120 -86.3412
     121 -86.2624     122 -86.5893     123 -86.5965     124 -86.3655     125 -87.0176
     126 -86.3543     127 -35.7124     128 -37.8088     129 -35.6852     130 -35.6304
     131 -36.6412     132 -35.8734     133 -36.1093
 
 
 
 E-fermi :   2.3184     XC(G=0): -10.0022     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4156      2.00000
      2     -36.2763      2.00000
      3     -36.2303      2.00000
      4     -36.1889      2.00000
      5     -36.1627      2.00000
      6     -36.1319      2.00000
      7     -36.1114      2.00000
      8     -35.9572      2.00000
      9     -35.8977      2.00000
     10     -35.8776      2.00000
     11     -35.8574      2.00000
     12     -35.8099      2.00000
     13     -35.7750      2.00000
     14     -35.7551      2.00000
     15     -35.7457      2.00000
     16     -35.7397      2.00000
     17     -35.7244      2.00000
     18     -35.7136      2.00000
     19     -35.6916      2.00000
     20     -35.6833      2.00000
     21     -35.6629      2.00000
     22     -35.5390      2.00000
     23     -35.5326      2.00000
     24     -35.5288      2.00000
     25     -35.5217      2.00000
     26     -35.4967      2.00000
     27     -35.4947      2.00000
     28     -35.4304      2.00000
     29     -35.4282      2.00000
     30     -35.4254      2.00000
     31     -18.8389      2.00000
     32     -18.6521      2.00000
     33     -18.5945      2.00000
     34     -18.4495      2.00000
     35     -18.3560      2.00000
     36     -18.3159      2.00000
     37     -18.3108      2.00000
     38     -18.2814      2.00000
     39     -18.2388      2.00000
     40     -18.2247      2.00000
     41     -18.0938      2.00000
     42     -18.0777      2.00000
     43     -18.0433      2.00000
     44     -18.0348      2.00000
     45     -18.0191      2.00000
     46     -18.0133      2.00000
     47     -17.9642      2.00000
     48     -17.8845      2.00000
     49     -17.8808      2.00000
     50     -17.7018      2.00000
     51     -17.6156      2.00000
     52     -17.5714      2.00000
     53     -17.5331      2.00000
     54     -17.5050      2.00000
     55     -17.4529      2.00000
     56     -17.4446      2.00000
     57     -17.4131      2.00000
     58     -17.3713      2.00000
     59     -17.3588      2.00000
     60     -17.3524      2.00000
     61     -17.3127      2.00000
     62     -17.2928      2.00000
     63     -17.2814      2.00000
     64     -17.2694      2.00000
     65     -17.2357      2.00000
     66     -17.2062      2.00000
     67     -17.1978      2.00000
     68     -17.1859      2.00000
     69     -17.1826      2.00000
     70     -17.1753      2.00000
     71     -17.1593      2.00000
     72     -17.1360      2.00000
     73     -17.1095      2.00000
     74     -17.0958      2.00000
     75     -17.0756      2.00000
     76     -17.0603      2.00000
     77     -17.0548      2.00000
     78     -17.0493      2.00000
     79     -17.0488      2.00000
     80     -17.0378      2.00000
     81     -17.0109      2.00000
     82     -17.0030      2.00000
     83     -16.9968      2.00000
     84     -16.9915      2.00000
     85     -16.9745      2.00000
     86     -16.9670      2.00000
     87     -16.9538      2.00000
     88     -16.9489      2.00000
     89     -16.9436      2.00000
     90     -16.9361      2.00000
     91     -16.9067      2.00000
     92     -16.9006      2.00000
     93     -16.8916      2.00000
     94     -16.8857      2.00000
     95     -16.8809      2.00000
     96     -16.8771      2.00000
     97     -16.8645      2.00000
     98     -16.8475      2.00000
     99     -16.8329      2.00000
    100     -16.8278      2.00000
    101     -16.8222      2.00000
    102     -16.8190      2.00000
    103     -16.8172      2.00000
    104     -16.7886      2.00000
    105     -16.7745      2.00000
    106     -16.7690      2.00000
    107     -16.7631      2.00000
    108     -16.7578      2.00000
    109     -16.7559      2.00000
    110     -16.7302      2.00000
    111     -16.7246      2.00000
    112     -16.7074      2.00000
    113     -16.6928      2.00000
    114     -16.6889      2.00000
    115     -16.6870      2.00000
    116     -16.6783      2.00000
    117     -16.6711      2.00000
    118     -16.6666      2.00000
    119     -16.6625      2.00000
    120     -16.6543      2.00000
    121     -16.6378      2.00000
    122     -16.6310      2.00000
    123     -16.6000      2.00000
    124     -16.5952      2.00000
    125     -16.5718      2.00000
    126     -16.5647      2.00000
    127     -16.5552      2.00000
    128     -16.5526      2.00000
    129     -16.5474      2.00000
    130     -16.5383      2.00000
    131     -16.5368      2.00000
    132     -16.4625      2.00000
    133     -16.4580      2.00000
    134     -16.4416      2.00000
    135     -16.4286      2.00000
    136     -16.4244      2.00000
    137     -16.3960      2.00000
    138     -16.3429      2.00000
    139     -16.3383      2.00000
    140     -15.8456      2.00000
    141     -15.7459      2.00000
    142     -15.7365      2.00000
    143     -15.7068      2.00000
    144     -15.5922      2.00000
    145     -15.5491      2.00000
    146     -15.5283      2.00000
    147     -15.4773      2.00000
    148     -15.4261      2.00000
    149     -15.4089      2.00000
    150     -15.3851      2.00000
    151     -15.3803      2.00000
    152     -15.3668      2.00000
    153     -15.3618      2.00000
    154     -15.3545      2.00000
    155     -15.3058      2.00000
    156     -15.2745      2.00000
    157     -15.2681      2.00000
    158     -15.2296      2.00000
    159     -15.2214      2.00000
    160     -15.2039      2.00000
    161     -15.2010      2.00000
    162     -15.1902      2.00000
    163     -15.1780      2.00000
    164     -15.1767      2.00000
    165     -15.1603      2.00000
    166     -15.1521      2.00000
    167     -15.1449      2.00000
    168     -15.1321      2.00000
    169     -15.1244      2.00000
    170     -15.0922      2.00000
    171     -15.0836      2.00000
    172     -15.0685      2.00000
    173     -15.0590      2.00000
    174     -15.0539      2.00000
    175     -15.0246      2.00000
    176     -14.9768      2.00000
    177     -14.9754      2.00000
    178     -14.9659      2.00000
    179     -14.9575      2.00000
    180     -14.9514      2.00000
    181     -14.9462      2.00000
    182     -14.9345      2.00000
    183     -14.9291      2.00000
    184     -14.9275      2.00000
    185     -14.8907      2.00000
    186     -14.8526      2.00000
    187     -14.8498      2.00000
    188     -14.8381      2.00000
    189     -14.8334      2.00000
    190     -14.8311      2.00000
    191     -14.8100      2.00000
    192     -14.7583      2.00000
    193     -14.7537      2.00000
    194     -14.7419      2.00000
    195     -14.7368      2.00000
    196     -14.5640      2.00000
    197     -14.5394      2.00000
    198     -14.4498      2.00000
    199      -6.4909      2.00000
    200      -5.5363      2.00000
    201      -5.2896      2.00000
    202      -5.2276      2.00000
    203      -5.1565      2.00000
    204      -5.1216      2.00000
    205      -4.9778      2.00000
    206      -4.9507      2.00000
    207      -4.9401      2.00000
    208      -4.9251      2.00000
    209      -4.9100      2.00000
    210      -4.8146      2.00000
    211      -4.7356      2.00000
    212      -4.7286      2.00000
    213      -4.6807      2.00000
    214      -4.6705      2.00000
    215      -4.6421      2.00000
    216      -4.5872      2.00000
    217      -4.5854      2.00000
    218      -3.6190      2.00000
    219      -3.3821      2.00000
    220      -3.3289      2.00000
    221      -3.2323      2.00000
    222      -3.1875      2.00000
    223      -3.0936      2.00000
    224      -3.0800      2.00000
    225      -3.0701      2.00000
    226      -3.0444      2.00000
    227      -3.0218      2.00000
    228      -3.0199      2.00000
    229      -2.9800      2.00000
    230      -2.9316      2.00000
    231      -2.9168      2.00000
    232      -2.8936      2.00000
    233      -2.8826      2.00000
    234      -2.8443      2.00000
    235      -2.8366      2.00000
    236      -2.8307      2.00000
    237      -2.8206      2.00000
    238      -2.8139      2.00000
    239      -2.7868      2.00000
    240      -2.7784      2.00000
    241      -2.7568      2.00000
    242      -2.7439      2.00000
    243      -2.7281      2.00000
    244      -2.7124      2.00000
    245      -2.6628      2.00000
    246      -2.6606      2.00000
    247      -2.6392      2.00000
    248      -2.6340      2.00000
    249      -2.6226      2.00000
    250      -2.6133      2.00000
    251      -2.6016      2.00000
    252      -2.5583      2.00000
    253      -2.5496      2.00000
    254      -2.5306      2.00000
    255      -2.5250      2.00000
    256      -2.5216      2.00000
    257      -2.4716      2.00000
    258      -2.4595      2.00000
    259      -2.4424      2.00000
    260      -2.4370      2.00000
    261      -2.3626      2.00000
    262      -2.3533      2.00000
    263      -2.3498      2.00000
    264      -2.3437      2.00000
    265      -2.3324      2.00000
    266      -2.3210      2.00000
    267      -2.2960      2.00000
    268      -2.2927      2.00000
    269      -2.2893      2.00000
    270      -2.2110      2.00000
    271      -2.1939      2.00000
    272      -2.1885      2.00000
    273      -2.1656      2.00000
    274      -2.1636      2.00000
    275      -2.0885      2.00000
    276      -1.9347      2.00000
    277      -1.6313      2.00000
    278      -1.4881      2.00000
    279      -1.3544      2.00000
    280      -1.2819      2.00000
    281      -1.1326      2.00000
    282      -1.0770      2.00000
    283      -1.0410      2.00000
    284      -1.0000      2.00000
    285      -0.9437      2.00000
    286      -0.8977      2.00000
    287      -0.8923      2.00000
    288      -0.8632      2.00000
    289      -0.8393      2.00000
    290      -0.8240      2.00000
    291      -0.7897      2.00000
    292      -0.7507      2.00000
    293      -0.7270      2.00000
    294      -0.7123      2.00000
    295      -0.6991      2.00000
    296      -0.6754      2.00000
    297      -0.6335      2.00000
    298      -0.6212      2.00000
    299      -0.6069      2.00000
    300      -0.5987      2.00000
    301      -0.5812      2.00000
    302      -0.5745      2.00000
    303      -0.5389      2.00000
    304      -0.5224      2.00000
    305      -0.5175      2.00000
    306      -0.5141      2.00000
    307      -0.4562      2.00000
    308      -0.4392      2.00000
    309      -0.4282      2.00000
    310      -0.4173      2.00000
    311      -0.4101      2.00000
    312      -0.4016      2.00000
    313      -0.3957      2.00000
    314      -0.3844      2.00000
    315      -0.3763      2.00000
    316      -0.3546      2.00000
    317      -0.3072      2.00000
    318      -0.2913      2.00000
    319      -0.2795      2.00000
    320      -0.2760      2.00000
    321      -0.2497      2.00000
    322      -0.2451      2.00000
    323      -0.2374      2.00000
    324      -0.2337      2.00000
    325      -0.1804      2.00000
    326      -0.1781      2.00000
    327      -0.1659      2.00000
    328      -0.1296      2.00000
    329      -0.1149      2.00000
    330      -0.1091      2.00000
    331      -0.1016      2.00000
    332      -0.0987      2.00000
    333      -0.0873      2.00000
    334      -0.0812      2.00000
    335      -0.0339      2.00000
    336      -0.0111      2.00000
    337       0.0001      2.00000
    338       0.0093      2.00000
    339       0.0909      2.00000
    340       0.1067      2.00000
    341       0.1103      2.00000
    342       0.1230      2.00000
    343       0.1415      2.00000
    344       0.1568      2.00000
    345       0.1962      2.00000
    346       0.2031      2.00000
    347       0.2184      2.00000
    348       0.2256      2.00000
    349       0.2513      2.00000
    350       0.2594      2.00000
    351       0.2680      2.00000
    352       0.2902      2.00000
    353       0.3042      2.00000
    354       0.3177      2.00000
    355       0.3696      2.00000
    356       0.3757      2.00000
    357       0.3994      2.00000
    358       0.4031      2.00000
    359       0.4156      2.00000
    360       0.4313      2.00000
    361       0.4442      2.00000
    362       0.4482      2.00000
    363       0.5172      2.00000
    364       0.5183      2.00000
    365       0.5714      2.00000
    366       0.6499      2.00000
    367       0.6507      2.00000
    368       0.7279      2.00000
    369       0.7773      2.00000
    370       0.8225      2.00000
    371       0.8548      2.00000
    372       0.8790      2.00000
    373       0.8943      2.00000
    374       0.9210      2.00000
    375       0.9531      2.00000
    376       0.9744      2.00000
    377       0.9910      2.00000
    378       1.0133      2.00000
    379       1.0334      2.00000
    380       1.0709      2.00000
    381       1.0997      2.00000
    382       1.1182      2.00000
    383       1.1352      2.00000
    384       1.1470      2.00000
    385       1.1585      2.00000
    386       1.1634      2.00000
    387       1.2149      2.00000
    388       1.2244      2.00000
    389       1.2350      2.00000
    390       1.2445      2.00000
    391       1.2586      2.00000
    392       1.2702      2.00000
    393       1.2773      2.00000
    394       1.2832      2.00000
    395       1.3278      2.00000
    396       1.3397      2.00000
    397       1.3811      2.00000
    398       1.3942      2.00000
    399       1.4222      2.00000
    400       1.4364      2.00000
    401       1.4442      2.00000
    402       1.4583      2.00000
    403       1.4657      2.00000
    404       1.4722      2.00000
    405       1.4800      2.00000
    406       1.4988      2.00000
    407       1.5046      2.00000
    408       1.5389      2.00000
    409       1.5573      2.00000
    410       1.5594      2.00000
    411       1.5775      2.00000
    412       1.5841      2.00000
    413       1.6009      2.00000
    414       1.6100      2.00000
    415       1.6501      2.00000
    416       1.6503      2.00000
    417       1.6637      2.00000
    418       1.6868      2.00000
    419       1.7147      2.00000
    420       1.7438      2.00000
    421       1.7514      2.00000
    422       1.7828      2.00000
    423       1.8058      2.00000
    424       1.8141      2.00000
    425       1.8334      2.00000
    426       1.8794      2.00000
    427       1.9117      2.00000
    428       1.9154      2.00000
    429       1.9240      2.00000
    430       1.9913      2.00000
    431       1.9931      2.00000
    432       2.0124      2.00000
    433       6.8225      0.00000
    434       7.6193      0.00000
    435       7.7417      0.00000
    436       8.0404      0.00000
    437       8.1368      0.00000
    438       8.1806      0.00000
    439       8.2145      0.00000
    440       8.3947      0.00000
    441       8.4611      0.00000
    442       8.5070      0.00000
    443       8.5328      0.00000
    444       8.5525      0.00000
    445       8.5648      0.00000
    446       8.5687      0.00000
    447       8.6075      0.00000
    448       8.6705      0.00000
    449       8.6795      0.00000
    450       8.7071      0.00000
    451       8.7180      0.00000
    452       8.7450      0.00000
    453       8.7647      0.00000
    454       8.7760      0.00000
    455       8.8409      0.00000
    456       8.8509      0.00000
    457       8.8531      0.00000
    458       8.8696      0.00000
    459       8.9050      0.00000
    460       8.9336      0.00000
    461       8.9400      0.00000
    462       8.9524      0.00000
    463       8.9564      0.00000
    464       8.9772      0.00000
    465       8.9852      0.00000
    466       8.9999      0.00000
    467       9.0403      0.00000
    468       9.0718      0.00000
    469       9.1166      0.00000
    470       9.1244      0.00000
    471       9.1441      0.00000
    472       9.1677      0.00000
    473       9.1809      0.00000
    474       9.2050      0.00000
    475       9.2184      0.00000
    476       9.2284      0.00000
    477       9.2635      0.00000
    478       9.2753      0.00000
    479       9.2868      0.00000
    480       9.3017      0.00000
    481       9.3145      0.00000
    482       9.3181      0.00000
    483       9.3364      0.00000
    484       9.3434      0.00000
    485       9.3678      0.00000
    486       9.3867      0.00000
    487       9.4035      0.00000
    488       9.4305      0.00000
    489       9.4428      0.00000
    490       9.4509      0.00000
    491       9.4641      0.00000
    492       9.4767      0.00000
    493       9.4946      0.00000
    494       9.4987      0.00000
    495       9.5129      0.00000
    496       9.5246      0.00000
    497       9.5371      0.00000
    498       9.5523      0.00000
    499       9.5837      0.00000
    500       9.5934      0.00000
    501       9.6010      0.00000
    502       9.6209      0.00000
    503       9.6288      0.00000
    504       9.6481      0.00000
    505       9.6604      0.00000
    506       9.6744      0.00000
    507       9.6771      0.00000
    508       9.6916      0.00000
    509       9.7096      0.00000
    510       9.7289      0.00000
    511       9.7349      0.00000
    512       9.7497      0.00000
    513       9.7643      0.00000
    514       9.7824      0.00000
    515       9.7987      0.00000
    516       9.8108      0.00000
    517       9.8139      0.00000
    518       9.8388      0.00000
    519       9.8571      0.00000
    520       9.8619      0.00000
    521       9.8732      0.00000
    522       9.8936      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4156      2.00000
      2     -36.2763      2.00000
      3     -36.2303      2.00000
      4     -36.1889      2.00000
      5     -36.1627      2.00000
      6     -36.1319      2.00000
      7     -36.1114      2.00000
      8     -35.9572      2.00000
      9     -35.8977      2.00000
     10     -35.8776      2.00000
     11     -35.8574      2.00000
     12     -35.8099      2.00000
     13     -35.7750      2.00000
     14     -35.7551      2.00000
     15     -35.7457      2.00000
     16     -35.7397      2.00000
     17     -35.7244      2.00000
     18     -35.7136      2.00000
     19     -35.6916      2.00000
     20     -35.6833      2.00000
     21     -35.6628      2.00000
     22     -35.5390      2.00000
     23     -35.5326      2.00000
     24     -35.5288      2.00000
     25     -35.5217      2.00000
     26     -35.4967      2.00000
     27     -35.4947      2.00000
     28     -35.4304      2.00000
     29     -35.4282      2.00000
     30     -35.4254      2.00000
     31     -18.8622      2.00000
     32     -18.6935      2.00000
     33     -18.5491      2.00000
     34     -18.3953      2.00000
     35     -18.3736      2.00000
     36     -18.3316      2.00000
     37     -18.3165      2.00000
     38     -18.2544      2.00000
     39     -18.2427      2.00000
     40     -18.1975      2.00000
     41     -18.1125      2.00000
     42     -18.1024      2.00000
     43     -18.0499      2.00000
     44     -18.0341      2.00000
     45     -18.0093      2.00000
     46     -17.9936      2.00000
     47     -17.9786      2.00000
     48     -17.9079      2.00000
     49     -17.8523      2.00000
     50     -17.6721      2.00000
     51     -17.6506      2.00000
     52     -17.5385      2.00000
     53     -17.5264      2.00000
     54     -17.5102      2.00000
     55     -17.4752      2.00000
     56     -17.4548      2.00000
     57     -17.3920      2.00000
     58     -17.3814      2.00000
     59     -17.3468      2.00000
     60     -17.3359      2.00000
     61     -17.3209      2.00000
     62     -17.3070      2.00000
     63     -17.2884      2.00000
     64     -17.2373      2.00000
     65     -17.2197      2.00000
     66     -17.2106      2.00000
     67     -17.2047      2.00000
     68     -17.1953      2.00000
     69     -17.1823      2.00000
     70     -17.1641      2.00000
     71     -17.1593      2.00000
     72     -17.1487      2.00000
     73     -17.1238      2.00000
     74     -17.1131      2.00000
     75     -17.0820      2.00000
     76     -17.0716      2.00000
     77     -17.0620      2.00000
     78     -17.0418      2.00000
     79     -17.0365      2.00000
     80     -17.0267      2.00000
     81     -17.0182      2.00000
     82     -17.0091      2.00000
     83     -16.9994      2.00000
     84     -16.9895      2.00000
     85     -16.9809      2.00000
     86     -16.9658      2.00000
     87     -16.9631      2.00000
     88     -16.9550      2.00000
     89     -16.9428      2.00000
     90     -16.9285      2.00000
     91     -16.9182      2.00000
     92     -16.9146      2.00000
     93     -16.8972      2.00000
     94     -16.8946      2.00000
     95     -16.8839      2.00000
     96     -16.8607      2.00000
     97     -16.8536      2.00000
     98     -16.8468      2.00000
     99     -16.8411      2.00000
    100     -16.8260      2.00000
    101     -16.8198      2.00000
    102     -16.8079      2.00000
    103     -16.8059      2.00000
    104     -16.7913      2.00000
    105     -16.7816      2.00000
    106     -16.7708      2.00000
    107     -16.7612      2.00000
    108     -16.7580      2.00000
    109     -16.7475      2.00000
    110     -16.7415      2.00000
    111     -16.7295      2.00000
    112     -16.7110      2.00000
    113     -16.7061      2.00000
    114     -16.7016      2.00000
    115     -16.6913      2.00000
    116     -16.6912      2.00000
    117     -16.6727      2.00000
    118     -16.6694      2.00000
    119     -16.6489      2.00000
    120     -16.6323      2.00000
    121     -16.6254      2.00000
    122     -16.6185      2.00000
    123     -16.5976      2.00000
    124     -16.5878      2.00000
    125     -16.5797      2.00000
    126     -16.5714      2.00000
    127     -16.5672      2.00000
    128     -16.5526      2.00000
    129     -16.5461      2.00000
    130     -16.5368      2.00000
    131     -16.5281      2.00000
    132     -16.4804      2.00000
    133     -16.4647      2.00000
    134     -16.4339      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3943      2.00000
    138     -16.3609      2.00000
    139     -16.3349      2.00000
    140     -15.8364      2.00000
    141     -15.7675      2.00000
    142     -15.7423      2.00000
    143     -15.6628      2.00000
    144     -15.5788      2.00000
    145     -15.5419      2.00000
    146     -15.5150      2.00000
    147     -15.5014      2.00000
    148     -15.4561      2.00000
    149     -15.4080      2.00000
    150     -15.3889      2.00000
    151     -15.3784      2.00000
    152     -15.3632      2.00000
    153     -15.3598      2.00000
    154     -15.3426      2.00000
    155     -15.3003      2.00000
    156     -15.2892      2.00000
    157     -15.2768      2.00000
    158     -15.2451      2.00000
    159     -15.2153      2.00000
    160     -15.2065      2.00000
    161     -15.2014      2.00000
    162     -15.1978      2.00000
    163     -15.1893      2.00000
    164     -15.1787      2.00000
    165     -15.1719      2.00000
    166     -15.1659      2.00000
    167     -15.1483      2.00000
    168     -15.1375      2.00000
    169     -15.1091      2.00000
    170     -15.0936      2.00000
    171     -15.0750      2.00000
    172     -15.0676      2.00000
    173     -15.0488      2.00000
    174     -15.0390      2.00000
    175     -15.0312      2.00000
    176     -15.0077      2.00000
    177     -14.9965      2.00000
    178     -14.9853      2.00000
    179     -14.9766      2.00000
    180     -14.9557      2.00000
    181     -14.9329      2.00000
    182     -14.9215      2.00000
    183     -14.9123      2.00000
    184     -14.8939      2.00000
    185     -14.8812      2.00000
    186     -14.8660      2.00000
    187     -14.8543      2.00000
    188     -14.8458      2.00000
    189     -14.8230      2.00000
    190     -14.8172      2.00000
    191     -14.7906      2.00000
    192     -14.7670      2.00000
    193     -14.7529      2.00000
    194     -14.7317      2.00000
    195     -14.7205      2.00000
    196     -14.5511      2.00000
    197     -14.5302      2.00000
    198     -14.4531      2.00000
    199      -6.4972      2.00000
    200      -5.4384      2.00000
    201      -5.3429      2.00000
    202      -5.2480      2.00000
    203      -5.0860      2.00000
    204      -5.0788      2.00000
    205      -4.9953      2.00000
    206      -4.9782      2.00000
    207      -4.9504      2.00000
    208      -4.9299      2.00000
    209      -4.8822      2.00000
    210      -4.8017      2.00000
    211      -4.7882      2.00000
    212      -4.7448      2.00000
    213      -4.6988      2.00000
    214      -4.6763      2.00000
    215      -4.6635      2.00000
    216      -4.6006      2.00000
    217      -4.5328      2.00000
    218      -3.7454      2.00000
    219      -3.4706      2.00000
    220      -3.3837      2.00000
    221      -3.2630      2.00000
    222      -3.2040      2.00000
    223      -3.1508      2.00000
    224      -3.1287      2.00000
    225      -3.1080      2.00000
    226      -3.0916      2.00000
    227      -3.0579      2.00000
    228      -3.0156      2.00000
    229      -2.9969      2.00000
    230      -2.9599      2.00000
    231      -2.9558      2.00000
    232      -2.9424      2.00000
    233      -2.9355      2.00000
    234      -2.9040      2.00000
    235      -2.8556      2.00000
    236      -2.8376      2.00000
    237      -2.7945      2.00000
    238      -2.7726      2.00000
    239      -2.7703      2.00000
    240      -2.7429      2.00000
    241      -2.7302      2.00000
    242      -2.7221      2.00000
    243      -2.7135      2.00000
    244      -2.6994      2.00000
    245      -2.6895      2.00000
    246      -2.6713      2.00000
    247      -2.6519      2.00000
    248      -2.6337      2.00000
    249      -2.6201      2.00000
    250      -2.5927      2.00000
    251      -2.5841      2.00000
    252      -2.5799      2.00000
    253      -2.5664      2.00000
    254      -2.5339      2.00000
    255      -2.5111      2.00000
    256      -2.4885      2.00000
    257      -2.4799      2.00000
    258      -2.4432      2.00000
    259      -2.4172      2.00000
    260      -2.3968      2.00000
    261      -2.3858      2.00000
    262      -2.3718      2.00000
    263      -2.3423      2.00000
    264      -2.3345      2.00000
    265      -2.2887      2.00000
    266      -2.2781      2.00000
    267      -2.2537      2.00000
    268      -2.2171      2.00000
    269      -2.2020      2.00000
    270      -2.1905      2.00000
    271      -2.1746      2.00000
    272      -2.1464      2.00000
    273      -2.1189      2.00000
    274      -2.0802      2.00000
    275      -2.0231      2.00000
    276      -1.9361      2.00000
    277      -1.6238      2.00000
    278      -1.5224      2.00000
    279      -1.2190      2.00000
    280      -1.1366      2.00000
    281      -1.0882      2.00000
    282      -1.0529      2.00000
    283      -1.0038      2.00000
    284      -0.9922      2.00000
    285      -0.9617      2.00000
    286      -0.8664      2.00000
    287      -0.8519      2.00000
    288      -0.8400      2.00000
    289      -0.8063      2.00000
    290      -0.7811      2.00000
    291      -0.7707      2.00000
    292      -0.7395      2.00000
    293      -0.7328      2.00000
    294      -0.7183      2.00000
    295      -0.6927      2.00000
    296      -0.6819      2.00000
    297      -0.6718      2.00000
    298      -0.6412      2.00000
    299      -0.6200      2.00000
    300      -0.6087      2.00000
    301      -0.5891      2.00000
    302      -0.5573      2.00000
    303      -0.5528      2.00000
    304      -0.5462      2.00000
    305      -0.5300      2.00000
    306      -0.4917      2.00000
    307      -0.4644      2.00000
    308      -0.4620      2.00000
    309      -0.4443      2.00000
    310      -0.4252      2.00000
    311      -0.4013      2.00000
    312      -0.3772      2.00000
    313      -0.3681      2.00000
    314      -0.3657      2.00000
    315      -0.3463      2.00000
    316      -0.3337      2.00000
    317      -0.3041      2.00000
    318      -0.3020      2.00000
    319      -0.2897      2.00000
    320      -0.2831      2.00000
    321      -0.2608      2.00000
    322      -0.2354      2.00000
    323      -0.2292      2.00000
    324      -0.2242      2.00000
    325      -0.2186      2.00000
    326      -0.1964      2.00000
    327      -0.1799      2.00000
    328      -0.1640      2.00000
    329      -0.1547      2.00000
    330      -0.1353      2.00000
    331      -0.1177      2.00000
    332      -0.1174      2.00000
    333      -0.0817      2.00000
    334      -0.0732      2.00000
    335      -0.0516      2.00000
    336      -0.0207      2.00000
    337       0.0040      2.00000
    338       0.0119      2.00000
    339       0.0315      2.00000
    340       0.0429      2.00000
    341       0.0641      2.00000
    342       0.0795      2.00000
    343       0.0868      2.00000
    344       0.1189      2.00000
    345       0.1505      2.00000
    346       0.1741      2.00000
    347       0.2056      2.00000
    348       0.2156      2.00000
    349       0.2302      2.00000
    350       0.2355      2.00000
    351       0.2600      2.00000
    352       0.2794      2.00000
    353       0.3055      2.00000
    354       0.3327      2.00000
    355       0.3465      2.00000
    356       0.3797      2.00000
    357       0.4122      2.00000
    358       0.4226      2.00000
    359       0.4634      2.00000
    360       0.4761      2.00000
    361       0.4890      2.00000
    362       0.5320      2.00000
    363       0.5484      2.00000
    364       0.5595      2.00000
    365       0.6539      2.00000
    366       0.6783      2.00000
    367       0.6845      2.00000
    368       0.7043      2.00000
    369       0.7213      2.00000
    370       0.7563      2.00000
    371       0.8284      2.00000
    372       0.8580      2.00000
    373       0.9086      2.00000
    374       0.9251      2.00000
    375       0.9739      2.00000
    376       1.0036      2.00000
    377       1.0309      2.00000
    378       1.0497      2.00000
    379       1.0596      2.00000
    380       1.0892      2.00000
    381       1.1044      2.00000
    382       1.1168      2.00000
    383       1.1603      2.00000
    384       1.1646      2.00000
    385       1.1929      2.00000
    386       1.2002      2.00000
    387       1.2210      2.00000
    388       1.2412      2.00000
    389       1.2533      2.00000
    390       1.2630      2.00000
    391       1.2731      2.00000
    392       1.2864      2.00000
    393       1.2891      2.00000
    394       1.3216      2.00000
    395       1.3373      2.00000
    396       1.3485      2.00000
    397       1.3681      2.00000
    398       1.3803      2.00000
    399       1.4006      2.00000
    400       1.4038      2.00000
    401       1.4166      2.00000
    402       1.4351      2.00000
    403       1.4451      2.00000
    404       1.4707      2.00000
    405       1.4738      2.00000
    406       1.4827      2.00000
    407       1.4968      2.00000
    408       1.5110      2.00000
    409       1.5153      2.00000
    410       1.5459      2.00000
    411       1.5522      2.00000
    412       1.5708      2.00000
    413       1.6010      2.00000
    414       1.6102      2.00000
    415       1.6148      2.00000
    416       1.6270      2.00000
    417       1.6468      2.00000
    418       1.6526      2.00000
    419       1.6966      2.00000
    420       1.6992      2.00000
    421       1.7156      2.00000
    422       1.7454      2.00000
    423       1.7677      2.00000
    424       1.7853      2.00000
    425       1.7993      2.00000
    426       1.8212      2.00000
    427       1.8339      2.00000
    428       1.8783      2.00000
    429       1.9346      2.00000
    430       1.9672      2.00000
    431       1.9923      2.00000
    432       2.0473      2.00000
    433       7.2532      0.00000
    434       7.9365      0.00000
    435       8.0057      0.00000
    436       8.0721      0.00000
    437       8.0780      0.00000
    438       8.1589      0.00000
    439       8.2285      0.00000
    440       8.3569      0.00000
    441       8.3984      0.00000
    442       8.4414      0.00000
    443       8.4670      0.00000
    444       8.5190      0.00000
    445       8.5696      0.00000
    446       8.5976      0.00000
    447       8.6126      0.00000
    448       8.6245      0.00000
    449       8.6555      0.00000
    450       8.6724      0.00000
    451       8.7155      0.00000
    452       8.7410      0.00000
    453       8.7731      0.00000
    454       8.7982      0.00000
    455       8.8207      0.00000
    456       8.8275      0.00000
    457       8.8643      0.00000
    458       8.8835      0.00000
    459       8.9051      0.00000
    460       8.9137      0.00000
    461       8.9483      0.00000
    462       8.9833      0.00000
    463       8.9998      0.00000
    464       9.0067      0.00000
    465       9.0270      0.00000
    466       9.0435      0.00000
    467       9.0732      0.00000
    468       9.0908      0.00000
    469       9.1034      0.00000
    470       9.1215      0.00000
    471       9.1470      0.00000
    472       9.1606      0.00000
    473       9.1827      0.00000
    474       9.2036      0.00000
    475       9.2122      0.00000
    476       9.2237      0.00000
    477       9.2315      0.00000
    478       9.2579      0.00000
    479       9.2603      0.00000
    480       9.2717      0.00000
    481       9.3028      0.00000
    482       9.3140      0.00000
    483       9.3259      0.00000
    484       9.3371      0.00000
    485       9.3632      0.00000
    486       9.3777      0.00000
    487       9.3949      0.00000
    488       9.4039      0.00000
    489       9.4133      0.00000
    490       9.4151      0.00000
    491       9.4358      0.00000
    492       9.4420      0.00000
    493       9.4625      0.00000
    494       9.4716      0.00000
    495       9.5052      0.00000
    496       9.5129      0.00000
    497       9.5272      0.00000
    498       9.5386      0.00000
    499       9.5531      0.00000
    500       9.5708      0.00000
    501       9.5770      0.00000
    502       9.6004      0.00000
    503       9.6053      0.00000
    504       9.6169      0.00000
    505       9.6221      0.00000
    506       9.6371      0.00000
    507       9.6462      0.00000
    508       9.6607      0.00000
    509       9.6743      0.00000
    510       9.6881      0.00000
    511       9.7019      0.00000
    512       9.7080      0.00000
    513       9.7128      0.00000
    514       9.7345      0.00000
    515       9.7683      0.00000
    516       9.7864      0.00000
    517       9.8054      0.00000
    518       9.8164      0.00000
    519       9.8373      0.00000
    520       9.8520      0.00000
    521       9.8531      0.00000
    522       9.8843      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4156      2.00000
      2     -36.2763      2.00000
      3     -36.2303      2.00000
      4     -36.1889      2.00000
      5     -36.1627      2.00000
      6     -36.1319      2.00000
      7     -36.1114      2.00000
      8     -35.9572      2.00000
      9     -35.8977      2.00000
     10     -35.8776      2.00000
     11     -35.8574      2.00000
     12     -35.8099      2.00000
     13     -35.7750      2.00000
     14     -35.7551      2.00000
     15     -35.7457      2.00000
     16     -35.7397      2.00000
     17     -35.7244      2.00000
     18     -35.7136      2.00000
     19     -35.6916      2.00000
     20     -35.6833      2.00000
     21     -35.6628      2.00000
     22     -35.5390      2.00000
     23     -35.5326      2.00000
     24     -35.5288      2.00000
     25     -35.5217      2.00000
     26     -35.4967      2.00000
     27     -35.4947      2.00000
     28     -35.4304      2.00000
     29     -35.4282      2.00000
     30     -35.4254      2.00000
     31     -18.8658      2.00000
     32     -18.6586      2.00000
     33     -18.5921      2.00000
     34     -18.3869      2.00000
     35     -18.3743      2.00000
     36     -18.3303      2.00000
     37     -18.3129      2.00000
     38     -18.2633      2.00000
     39     -18.2295      2.00000
     40     -18.2070      2.00000
     41     -18.1185      2.00000
     42     -18.1020      2.00000
     43     -18.0418      2.00000
     44     -18.0276      2.00000
     45     -18.0141      2.00000
     46     -17.9919      2.00000
     47     -17.9828      2.00000
     48     -17.9162      2.00000
     49     -17.8486      2.00000
     50     -17.6535      2.00000
     51     -17.6283      2.00000
     52     -17.5785      2.00000
     53     -17.5267      2.00000
     54     -17.4855      2.00000
     55     -17.4611      2.00000
     56     -17.4401      2.00000
     57     -17.4258      2.00000
     58     -17.3952      2.00000
     59     -17.3641      2.00000
     60     -17.3405      2.00000
     61     -17.3203      2.00000
     62     -17.3024      2.00000
     63     -17.2696      2.00000
     64     -17.2309      2.00000
     65     -17.2245      2.00000
     66     -17.2206      2.00000
     67     -17.2128      2.00000
     68     -17.1961      2.00000
     69     -17.1876      2.00000
     70     -17.1712      2.00000
     71     -17.1664      2.00000
     72     -17.1330      2.00000
     73     -17.1199      2.00000
     74     -17.1036      2.00000
     75     -17.0818      2.00000
     76     -17.0678      2.00000
     77     -17.0572      2.00000
     78     -17.0430      2.00000
     79     -17.0319      2.00000
     80     -17.0278      2.00000
     81     -17.0126      2.00000
     82     -17.0087      2.00000
     83     -17.0007      2.00000
     84     -16.9890      2.00000
     85     -16.9760      2.00000
     86     -16.9684      2.00000
     87     -16.9650      2.00000
     88     -16.9617      2.00000
     89     -16.9518      2.00000
     90     -16.9384      2.00000
     91     -16.9193      2.00000
     92     -16.9140      2.00000
     93     -16.8911      2.00000
     94     -16.8870      2.00000
     95     -16.8764      2.00000
     96     -16.8655      2.00000
     97     -16.8535      2.00000
     98     -16.8431      2.00000
     99     -16.8422      2.00000
    100     -16.8252      2.00000
    101     -16.8210      2.00000
    102     -16.8133      2.00000
    103     -16.7917      2.00000
    104     -16.7884      2.00000
    105     -16.7874      2.00000
    106     -16.7772      2.00000
    107     -16.7681      2.00000
    108     -16.7555      2.00000
    109     -16.7489      2.00000
    110     -16.7383      2.00000
    111     -16.7343      2.00000
    112     -16.7218      2.00000
    113     -16.7087      2.00000
    114     -16.6963      2.00000
    115     -16.6938      2.00000
    116     -16.6878      2.00000
    117     -16.6789      2.00000
    118     -16.6614      2.00000
    119     -16.6454      2.00000
    120     -16.6357      2.00000
    121     -16.6252      2.00000
    122     -16.6136      2.00000
    123     -16.5935      2.00000
    124     -16.5916      2.00000
    125     -16.5762      2.00000
    126     -16.5674      2.00000
    127     -16.5641      2.00000
    128     -16.5510      2.00000
    129     -16.5451      2.00000
    130     -16.5376      2.00000
    131     -16.5265      2.00000
    132     -16.4880      2.00000
    133     -16.4648      2.00000
    134     -16.4348      2.00000
    135     -16.4283      2.00000
    136     -16.3983      2.00000
    137     -16.3943      2.00000
    138     -16.3620      2.00000
    139     -16.3335      2.00000
    140     -15.8309      2.00000
    141     -15.7522      2.00000
    142     -15.7324      2.00000
    143     -15.6801      2.00000
    144     -15.5902      2.00000
    145     -15.5503      2.00000
    146     -15.5304      2.00000
    147     -15.5022      2.00000
    148     -15.4332      2.00000
    149     -15.4073      2.00000
    150     -15.3939      2.00000
    151     -15.3860      2.00000
    152     -15.3786      2.00000
    153     -15.3467      2.00000
    154     -15.3292      2.00000
    155     -15.3162      2.00000
    156     -15.2887      2.00000
    157     -15.2667      2.00000
    158     -15.2404      2.00000
    159     -15.2200      2.00000
    160     -15.2171      2.00000
    161     -15.1959      2.00000
    162     -15.1949      2.00000
    163     -15.1821      2.00000
    164     -15.1775      2.00000
    165     -15.1727      2.00000
    166     -15.1634      2.00000
    167     -15.1574      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0966      2.00000
    171     -15.0770      2.00000
    172     -15.0665      2.00000
    173     -15.0474      2.00000
    174     -15.0392      2.00000
    175     -15.0249      2.00000
    176     -15.0029      2.00000
    177     -14.9972      2.00000
    178     -14.9885      2.00000
    179     -14.9735      2.00000
    180     -14.9573      2.00000
    181     -14.9343      2.00000
    182     -14.9236      2.00000
    183     -14.9087      2.00000
    184     -14.8932      2.00000
    185     -14.8877      2.00000
    186     -14.8656      2.00000
    187     -14.8533      2.00000
    188     -14.8397      2.00000
    189     -14.8281      2.00000
    190     -14.8184      2.00000
    191     -14.7879      2.00000
    192     -14.7638      2.00000
    193     -14.7569      2.00000
    194     -14.7317      2.00000
    195     -14.7209      2.00000
    196     -14.5515      2.00000
    197     -14.5300      2.00000
    198     -14.4531      2.00000
    199      -6.4956      2.00000
    200      -5.4294      2.00000
    201      -5.3156      2.00000
    202      -5.2987      2.00000
    203      -5.0881      2.00000
    204      -5.0749      2.00000
    205      -4.9884      2.00000
    206      -4.9615      2.00000
    207      -4.9566      2.00000
    208      -4.9333      2.00000
    209      -4.8799      2.00000
    210      -4.7988      2.00000
    211      -4.7888      2.00000
    212      -4.7480      2.00000
    213      -4.7008      2.00000
    214      -4.6727      2.00000
    215      -4.6647      2.00000
    216      -4.6019      2.00000
    217      -4.5335      2.00000
    218      -3.6823      2.00000
    219      -3.4962      2.00000
    220      -3.3995      2.00000
    221      -3.2734      2.00000
    222      -3.2481      2.00000
    223      -3.1878      2.00000
    224      -3.1408      2.00000
    225      -3.0896      2.00000
    226      -3.0724      2.00000
    227      -3.0450      2.00000
    228      -3.0073      2.00000
    229      -2.9830      2.00000
    230      -2.9780      2.00000
    231      -2.9642      2.00000
    232      -2.9562      2.00000
    233      -2.9163      2.00000
    234      -2.9018      2.00000
    235      -2.8628      2.00000
    236      -2.8269      2.00000
    237      -2.8016      2.00000
    238      -2.7921      2.00000
    239      -2.7667      2.00000
    240      -2.7353      2.00000
    241      -2.7266      2.00000
    242      -2.7201      2.00000
    243      -2.7153      2.00000
    244      -2.7009      2.00000
    245      -2.6923      2.00000
    246      -2.6841      2.00000
    247      -2.6499      2.00000
    248      -2.6338      2.00000
    249      -2.6186      2.00000
    250      -2.5888      2.00000
    251      -2.5827      2.00000
    252      -2.5642      2.00000
    253      -2.5553      2.00000
    254      -2.5373      2.00000
    255      -2.5114      2.00000
    256      -2.4940      2.00000
    257      -2.4744      2.00000
    258      -2.4431      2.00000
    259      -2.4200      2.00000
    260      -2.3878      2.00000
    261      -2.3838      2.00000
    262      -2.3722      2.00000
    263      -2.3400      2.00000
    264      -2.3291      2.00000
    265      -2.3044      2.00000
    266      -2.2816      2.00000
    267      -2.2467      2.00000
    268      -2.2160      2.00000
    269      -2.2007      2.00000
    270      -2.1808      2.00000
    271      -2.1746      2.00000
    272      -2.1421      2.00000
    273      -2.1212      2.00000
    274      -2.0828      2.00000
    275      -2.0209      2.00000
    276      -1.9375      2.00000
    277      -1.6237      2.00000
    278      -1.4791      2.00000
    279      -1.2212      2.00000
    280      -1.1629      2.00000
    281      -1.0983      2.00000
    282      -1.0755      2.00000
    283      -0.9959      2.00000
    284      -0.9866      2.00000
    285      -0.9521      2.00000
    286      -0.8797      2.00000
    287      -0.8538      2.00000
    288      -0.8406      2.00000
    289      -0.7995      2.00000
    290      -0.7882      2.00000
    291      -0.7651      2.00000
    292      -0.7427      2.00000
    293      -0.7349      2.00000
    294      -0.7255      2.00000
    295      -0.6893      2.00000
    296      -0.6729      2.00000
    297      -0.6573      2.00000
    298      -0.6461      2.00000
    299      -0.6309      2.00000
    300      -0.6210      2.00000
    301      -0.5968      2.00000
    302      -0.5618      2.00000
    303      -0.5491      2.00000
    304      -0.5427      2.00000
    305      -0.5352      2.00000
    306      -0.4928      2.00000
    307      -0.4774      2.00000
    308      -0.4534      2.00000
    309      -0.4496      2.00000
    310      -0.4217      2.00000
    311      -0.3898      2.00000
    312      -0.3888      2.00000
    313      -0.3802      2.00000
    314      -0.3620      2.00000
    315      -0.3385      2.00000
    316      -0.3219      2.00000
    317      -0.3066      2.00000
    318      -0.2991      2.00000
    319      -0.2840      2.00000
    320      -0.2757      2.00000
    321      -0.2662      2.00000
    322      -0.2440      2.00000
    323      -0.2340      2.00000
    324      -0.2254      2.00000
    325      -0.2094      2.00000
    326      -0.2058      2.00000
    327      -0.1777      2.00000
    328      -0.1571      2.00000
    329      -0.1526      2.00000
    330      -0.1398      2.00000
    331      -0.1153      2.00000
    332      -0.1115      2.00000
    333      -0.0822      2.00000
    334      -0.0686      2.00000
    335      -0.0399      2.00000
    336      -0.0137      2.00000
    337      -0.0041      2.00000
    338       0.0146      2.00000
    339       0.0234      2.00000
    340       0.0481      2.00000
    341       0.0657      2.00000
    342       0.0736      2.00000
    343       0.0756      2.00000
    344       0.1375      2.00000
    345       0.1562      2.00000
    346       0.1618      2.00000
    347       0.2019      2.00000
    348       0.2106      2.00000
    349       0.2295      2.00000
    350       0.2451      2.00000
    351       0.2546      2.00000
    352       0.2780      2.00000
    353       0.3088      2.00000
    354       0.3355      2.00000
    355       0.3409      2.00000
    356       0.3860      2.00000
    357       0.4067      2.00000
    358       0.4313      2.00000
    359       0.4499      2.00000
    360       0.4821      2.00000
    361       0.4917      2.00000
    362       0.5183      2.00000
    363       0.5513      2.00000
    364       0.5612      2.00000
    365       0.6505      2.00000
    366       0.6829      2.00000
    367       0.6975      2.00000
    368       0.7104      2.00000
    369       0.7255      2.00000
    370       0.7594      2.00000
    371       0.8417      2.00000
    372       0.8636      2.00000
    373       0.9095      2.00000
    374       0.9438      2.00000
    375       0.9595      2.00000
    376       1.0000      2.00000
    377       1.0180      2.00000
    378       1.0416      2.00000
    379       1.0592      2.00000
    380       1.0946      2.00000
    381       1.1073      2.00000
    382       1.1273      2.00000
    383       1.1488      2.00000
    384       1.1507      2.00000
    385       1.1777      2.00000
    386       1.2124      2.00000
    387       1.2237      2.00000
    388       1.2439      2.00000
    389       1.2485      2.00000
    390       1.2587      2.00000
    391       1.2664      2.00000
    392       1.2887      2.00000
    393       1.3033      2.00000
    394       1.3291      2.00000
    395       1.3342      2.00000
    396       1.3468      2.00000
    397       1.3754      2.00000
    398       1.3816      2.00000
    399       1.3916      2.00000
    400       1.4110      2.00000
    401       1.4172      2.00000
    402       1.4335      2.00000
    403       1.4433      2.00000
    404       1.4548      2.00000
    405       1.4692      2.00000
    406       1.4838      2.00000
    407       1.4940      2.00000
    408       1.5063      2.00000
    409       1.5207      2.00000
    410       1.5336      2.00000
    411       1.5561      2.00000
    412       1.5813      2.00000
    413       1.5907      2.00000
    414       1.6127      2.00000
    415       1.6205      2.00000
    416       1.6269      2.00000
    417       1.6443      2.00000
    418       1.6672      2.00000
    419       1.6879      2.00000
    420       1.7070      2.00000
    421       1.7226      2.00000
    422       1.7473      2.00000
    423       1.7614      2.00000
    424       1.7880      2.00000
    425       1.8044      2.00000
    426       1.8210      2.00000
    427       1.8336      2.00000
    428       1.8786      2.00000
    429       1.9329      2.00000
    430       1.9683      2.00000
    431       1.9918      2.00000
    432       2.0458      2.00000
    433       7.2615      0.00000
    434       7.8708      0.00000
    435       8.0171      0.00000
    436       8.0882      0.00000
    437       8.1038      0.00000
    438       8.1306      0.00000
    439       8.2819      0.00000
    440       8.3769      0.00000
    441       8.3794      0.00000
    442       8.4399      0.00000
    443       8.4660      0.00000
    444       8.5048      0.00000
    445       8.5315      0.00000
    446       8.5792      0.00000
    447       8.6283      0.00000
    448       8.6466      0.00000
    449       8.6730      0.00000
    450       8.7063      0.00000
    451       8.7465      0.00000
    452       8.7473      0.00000
    453       8.7561      0.00000
    454       8.7862      0.00000
    455       8.8208      0.00000
    456       8.8428      0.00000
    457       8.8789      0.00000
    458       8.8933      0.00000
    459       8.9114      0.00000
    460       8.9252      0.00000
    461       8.9406      0.00000
    462       8.9449      0.00000
    463       8.9851      0.00000
    464       9.0086      0.00000
    465       9.0350      0.00000
    466       9.0390      0.00000
    467       9.0632      0.00000
    468       9.0823      0.00000
    469       9.1041      0.00000
    470       9.1128      0.00000
    471       9.1354      0.00000
    472       9.1460      0.00000
    473       9.1650      0.00000
    474       9.1781      0.00000
    475       9.1935      0.00000
    476       9.2172      0.00000
    477       9.2269      0.00000
    478       9.2445      0.00000
    479       9.2708      0.00000
    480       9.2841      0.00000
    481       9.2977      0.00000
    482       9.3117      0.00000
    483       9.3271      0.00000
    484       9.3413      0.00000
    485       9.3591      0.00000
    486       9.3651      0.00000
    487       9.3776      0.00000
    488       9.3809      0.00000
    489       9.4044      0.00000
    490       9.4228      0.00000
    491       9.4393      0.00000
    492       9.4530      0.00000
    493       9.4544      0.00000
    494       9.4926      0.00000
    495       9.5079      0.00000
    496       9.5172      0.00000
    497       9.5304      0.00000
    498       9.5527      0.00000
    499       9.5569      0.00000
    500       9.5615      0.00000
    501       9.5781      0.00000
    502       9.5948      0.00000
    503       9.5977      0.00000
    504       9.6071      0.00000
    505       9.6271      0.00000
    506       9.6355      0.00000
    507       9.6433      0.00000
    508       9.6531      0.00000
    509       9.6748      0.00000
    510       9.6916      0.00000
    511       9.6984      0.00000
    512       9.7169      0.00000
    513       9.7216      0.00000
    514       9.7430      0.00000
    515       9.7553      0.00000
    516       9.7672      0.00000
    517       9.8122      0.00000
    518       9.8287      0.00000
    519       9.8446      0.00000
    520       9.8562      0.00000
    521       9.8629      0.00000
    522       9.8830      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4156      2.00000
      2     -36.2763      2.00000
      3     -36.2303      2.00000
      4     -36.1889      2.00000
      5     -36.1627      2.00000
      6     -36.1318      2.00000
      7     -36.1114      2.00000
      8     -35.9572      2.00000
      9     -35.8977      2.00000
     10     -35.8776      2.00000
     11     -35.8574      2.00000
     12     -35.8099      2.00000
     13     -35.7750      2.00000
     14     -35.7551      2.00000
     15     -35.7457      2.00000
     16     -35.7397      2.00000
     17     -35.7244      2.00000
     18     -35.7136      2.00000
     19     -35.6916      2.00000
     20     -35.6833      2.00000
     21     -35.6628      2.00000
     22     -35.5390      2.00000
     23     -35.5326      2.00000
     24     -35.5288      2.00000
     25     -35.5217      2.00000
     26     -35.4967      2.00000
     27     -35.4947      2.00000
     28     -35.4304      2.00000
     29     -35.4282      2.00000
     30     -35.4254      2.00000
     31     -18.8477      2.00000
     32     -18.6596      2.00000
     33     -18.6082      2.00000
     34     -18.3944      2.00000
     35     -18.3791      2.00000
     36     -18.3396      2.00000
     37     -18.2923      2.00000
     38     -18.2745      2.00000
     39     -18.2350      2.00000
     40     -18.2085      2.00000
     41     -18.1168      2.00000
     42     -18.0996      2.00000
     43     -18.0374      2.00000
     44     -18.0362      2.00000
     45     -18.0174      2.00000
     46     -17.9986      2.00000
     47     -17.9786      2.00000
     48     -17.9084      2.00000
     49     -17.8497      2.00000
     50     -17.6759      2.00000
     51     -17.5793      2.00000
     52     -17.5551      2.00000
     53     -17.5283      2.00000
     54     -17.5142      2.00000
     55     -17.4778      2.00000
     56     -17.4178      2.00000
     57     -17.4022      2.00000
     58     -17.3825      2.00000
     59     -17.3557      2.00000
     60     -17.3405      2.00000
     61     -17.3301      2.00000
     62     -17.3139      2.00000
     63     -17.2909      2.00000
     64     -17.2401      2.00000
     65     -17.2184      2.00000
     66     -17.2155      2.00000
     67     -17.2105      2.00000
     68     -17.1920      2.00000
     69     -17.1789      2.00000
     70     -17.1775      2.00000
     71     -17.1643      2.00000
     72     -17.1399      2.00000
     73     -17.1282      2.00000
     74     -17.1136      2.00000
     75     -17.0877      2.00000
     76     -17.0761      2.00000
     77     -17.0634      2.00000
     78     -17.0418      2.00000
     79     -17.0336      2.00000
     80     -17.0220      2.00000
     81     -17.0152      2.00000
     82     -17.0090      2.00000
     83     -16.9979      2.00000
     84     -16.9835      2.00000
     85     -16.9724      2.00000
     86     -16.9657      2.00000
     87     -16.9557      2.00000
     88     -16.9528      2.00000
     89     -16.9495      2.00000
     90     -16.9325      2.00000
     91     -16.9227      2.00000
     92     -16.9167      2.00000
     93     -16.9006      2.00000
     94     -16.8953      2.00000
     95     -16.8847      2.00000
     96     -16.8654      2.00000
     97     -16.8603      2.00000
     98     -16.8482      2.00000
     99     -16.8355      2.00000
    100     -16.8274      2.00000
    101     -16.8206      2.00000
    102     -16.8054      2.00000
    103     -16.7920      2.00000
    104     -16.7847      2.00000
    105     -16.7790      2.00000
    106     -16.7756      2.00000
    107     -16.7678      2.00000
    108     -16.7637      2.00000
    109     -16.7418      2.00000
    110     -16.7349      2.00000
    111     -16.7279      2.00000
    112     -16.7196      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6972      2.00000
    116     -16.6801      2.00000
    117     -16.6756      2.00000
    118     -16.6713      2.00000
    119     -16.6489      2.00000
    120     -16.6397      2.00000
    121     -16.6225      2.00000
    122     -16.6139      2.00000
    123     -16.5959      2.00000
    124     -16.5900      2.00000
    125     -16.5828      2.00000
    126     -16.5692      2.00000
    127     -16.5635      2.00000
    128     -16.5501      2.00000
    129     -16.5424      2.00000
    130     -16.5398      2.00000
    131     -16.5296      2.00000
    132     -16.4834      2.00000
    133     -16.4653      2.00000
    134     -16.4307      2.00000
    135     -16.4286      2.00000
    136     -16.3972      2.00000
    137     -16.3970      2.00000
    138     -16.3628      2.00000
    139     -16.3330      2.00000
    140     -15.8514      2.00000
    141     -15.7383      2.00000
    142     -15.7260      2.00000
    143     -15.6719      2.00000
    144     -15.5920      2.00000
    145     -15.5513      2.00000
    146     -15.5344      2.00000
    147     -15.4832      2.00000
    148     -15.4529      2.00000
    149     -15.4098      2.00000
    150     -15.4076      2.00000
    151     -15.3747      2.00000
    152     -15.3566      2.00000
    153     -15.3411      2.00000
    154     -15.3339      2.00000
    155     -15.3238      2.00000
    156     -15.2907      2.00000
    157     -15.2750      2.00000
    158     -15.2409      2.00000
    159     -15.2183      2.00000
    160     -15.2076      2.00000
    161     -15.2052      2.00000
    162     -15.1954      2.00000
    163     -15.1905      2.00000
    164     -15.1727      2.00000
    165     -15.1691      2.00000
    166     -15.1673      2.00000
    167     -15.1603      2.00000
    168     -15.1308      2.00000
    169     -15.1072      2.00000
    170     -15.0935      2.00000
    171     -15.0811      2.00000
    172     -15.0684      2.00000
    173     -15.0459      2.00000
    174     -15.0416      2.00000
    175     -15.0248      2.00000
    176     -15.0064      2.00000
    177     -14.9950      2.00000
    178     -14.9827      2.00000
    179     -14.9776      2.00000
    180     -14.9581      2.00000
    181     -14.9345      2.00000
    182     -14.9204      2.00000
    183     -14.9131      2.00000
    184     -14.8891      2.00000
    185     -14.8864      2.00000
    186     -14.8633      2.00000
    187     -14.8560      2.00000
    188     -14.8439      2.00000
    189     -14.8242      2.00000
    190     -14.8187      2.00000
    191     -14.7902      2.00000
    192     -14.7658      2.00000
    193     -14.7550      2.00000
    194     -14.7315      2.00000
    195     -14.7223      2.00000
    196     -14.5508      2.00000
    197     -14.5294      2.00000
    198     -14.4535      2.00000
    199      -6.4915      2.00000
    200      -5.4359      2.00000
    201      -5.3557      2.00000
    202      -5.2460      2.00000
    203      -5.0808      2.00000
    204      -5.0804      2.00000
    205      -4.9872      2.00000
    206      -4.9672      2.00000
    207      -4.9650      2.00000
    208      -4.9338      2.00000
    209      -4.8768      2.00000
    210      -4.7971      2.00000
    211      -4.7904      2.00000
    212      -4.7489      2.00000
    213      -4.7076      2.00000
    214      -4.6735      2.00000
    215      -4.6592      2.00000
    216      -4.5980      2.00000
    217      -4.5344      2.00000
    218      -3.6841      2.00000
    219      -3.4501      2.00000
    220      -3.3975      2.00000
    221      -3.2748      2.00000
    222      -3.2416      2.00000
    223      -3.1578      2.00000
    224      -3.1083      2.00000
    225      -3.0974      2.00000
    226      -3.0797      2.00000
    227      -3.0735      2.00000
    228      -3.0153      2.00000
    229      -2.9983      2.00000
    230      -2.9780      2.00000
    231      -2.9569      2.00000
    232      -2.9368      2.00000
    233      -2.9194      2.00000
    234      -2.9009      2.00000
    235      -2.8643      2.00000
    236      -2.8269      2.00000
    237      -2.8176      2.00000
    238      -2.7883      2.00000
    239      -2.7636      2.00000
    240      -2.7507      2.00000
    241      -2.7450      2.00000
    242      -2.7319      2.00000
    243      -2.7188      2.00000
    244      -2.7037      2.00000
    245      -2.6957      2.00000
    246      -2.6669      2.00000
    247      -2.6609      2.00000
    248      -2.6324      2.00000
    249      -2.6167      2.00000
    250      -2.5919      2.00000
    251      -2.5759      2.00000
    252      -2.5696      2.00000
    253      -2.5563      2.00000
    254      -2.5516      2.00000
    255      -2.5098      2.00000
    256      -2.4928      2.00000
    257      -2.4745      2.00000
    258      -2.4406      2.00000
    259      -2.4121      2.00000
    260      -2.3962      2.00000
    261      -2.3895      2.00000
    262      -2.3753      2.00000
    263      -2.3412      2.00000
    264      -2.3330      2.00000
    265      -2.3007      2.00000
    266      -2.2803      2.00000
    267      -2.2536      2.00000
    268      -2.2216      2.00000
    269      -2.2027      2.00000
    270      -2.1863      2.00000
    271      -2.1798      2.00000
    272      -2.1455      2.00000
    273      -2.1195      2.00000
    274      -2.0772      2.00000
    275      -2.0162      2.00000
    276      -1.9365      2.00000
    277      -1.6252      2.00000
    278      -1.5444      2.00000
    279      -1.2261      2.00000
    280      -1.1341      2.00000
    281      -1.0823      2.00000
    282      -1.0426      2.00000
    283      -0.9852      2.00000
    284      -0.9751      2.00000
    285      -0.9541      2.00000
    286      -0.8984      2.00000
    287      -0.8688      2.00000
    288      -0.8178      2.00000
    289      -0.8085      2.00000
    290      -0.7841      2.00000
    291      -0.7674      2.00000
    292      -0.7619      2.00000
    293      -0.7192      2.00000
    294      -0.7160      2.00000
    295      -0.6977      2.00000
    296      -0.6849      2.00000
    297      -0.6754      2.00000
    298      -0.6491      2.00000
    299      -0.6299      2.00000
    300      -0.6216      2.00000
    301      -0.6095      2.00000
    302      -0.5576      2.00000
    303      -0.5468      2.00000
    304      -0.5380      2.00000
    305      -0.5219      2.00000
    306      -0.4913      2.00000
    307      -0.4683      2.00000
    308      -0.4554      2.00000
    309      -0.4409      2.00000
    310      -0.4253      2.00000
    311      -0.3819      2.00000
    312      -0.3781      2.00000
    313      -0.3733      2.00000
    314      -0.3549      2.00000
    315      -0.3456      2.00000
    316      -0.3183      2.00000
    317      -0.3094      2.00000
    318      -0.2976      2.00000
    319      -0.2887      2.00000
    320      -0.2777      2.00000
    321      -0.2656      2.00000
    322      -0.2454      2.00000
    323      -0.2342      2.00000
    324      -0.2231      2.00000
    325      -0.2118      2.00000
    326      -0.2067      2.00000
    327      -0.1801      2.00000
    328      -0.1677      2.00000
    329      -0.1402      2.00000
    330      -0.1289      2.00000
    331      -0.1233      2.00000
    332      -0.1159      2.00000
    333      -0.0888      2.00000
    334      -0.0666      2.00000
    335      -0.0555      2.00000
    336      -0.0144      2.00000
    337       0.0072      2.00000
    338       0.0121      2.00000
    339       0.0292      2.00000
    340       0.0465      2.00000
    341       0.0744      2.00000
    342       0.0836      2.00000
    343       0.0889      2.00000
    344       0.1236      2.00000
    345       0.1573      2.00000
    346       0.1698      2.00000
    347       0.1988      2.00000
    348       0.2149      2.00000
    349       0.2231      2.00000
    350       0.2455      2.00000
    351       0.2518      2.00000
    352       0.2798      2.00000
    353       0.3047      2.00000
    354       0.3366      2.00000
    355       0.3501      2.00000
    356       0.3845      2.00000
    357       0.4079      2.00000
    358       0.4247      2.00000
    359       0.4542      2.00000
    360       0.4779      2.00000
    361       0.4934      2.00000
    362       0.5264      2.00000
    363       0.5515      2.00000
    364       0.5558      2.00000
    365       0.6517      2.00000
    366       0.6604      2.00000
    367       0.6806      2.00000
    368       0.7081      2.00000
    369       0.7240      2.00000
    370       0.8178      2.00000
    371       0.8432      2.00000
    372       0.8657      2.00000
    373       0.9124      2.00000
    374       0.9237      2.00000
    375       0.9560      2.00000
    376       0.9992      2.00000
    377       1.0188      2.00000
    378       1.0441      2.00000
    379       1.0480      2.00000
    380       1.0781      2.00000
    381       1.0891      2.00000
    382       1.1046      2.00000
    383       1.1481      2.00000
    384       1.1743      2.00000
    385       1.1980      2.00000
    386       1.2110      2.00000
    387       1.2253      2.00000
    388       1.2437      2.00000
    389       1.2500      2.00000
    390       1.2585      2.00000
    391       1.2720      2.00000
    392       1.2841      2.00000
    393       1.2959      2.00000
    394       1.3279      2.00000
    395       1.3413      2.00000
    396       1.3472      2.00000
    397       1.3724      2.00000
    398       1.3952      2.00000
    399       1.3958      2.00000
    400       1.4073      2.00000
    401       1.4184      2.00000
    402       1.4313      2.00000
    403       1.4342      2.00000
    404       1.4652      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5102      2.00000
    408       1.5144      2.00000
    409       1.5235      2.00000
    410       1.5346      2.00000
    411       1.5570      2.00000
    412       1.5733      2.00000
    413       1.5982      2.00000
    414       1.6094      2.00000
    415       1.6158      2.00000
    416       1.6249      2.00000
    417       1.6466      2.00000
    418       1.6635      2.00000
    419       1.6931      2.00000
    420       1.7019      2.00000
    421       1.7139      2.00000
    422       1.7363      2.00000
    423       1.7669      2.00000
    424       1.7819      2.00000
    425       1.8050      2.00000
    426       1.8198      2.00000
    427       1.8391      2.00000
    428       1.8742      2.00000
    429       1.9351      2.00000
    430       1.9687      2.00000
    431       1.9922      2.00000
    432       2.0458      2.00000
    433       7.2110      0.00000
    434       7.9290      0.00000
    435       7.9922      0.00000
    436       8.0634      0.00000
    437       8.1011      0.00000
    438       8.1364      0.00000
    439       8.2697      0.00000
    440       8.3351      0.00000
    441       8.3968      0.00000
    442       8.4704      0.00000
    443       8.4922      0.00000
    444       8.5167      0.00000
    445       8.5666      0.00000
    446       8.6010      0.00000
    447       8.6066      0.00000
    448       8.6303      0.00000
    449       8.6636      0.00000
    450       8.6924      0.00000
    451       8.7112      0.00000
    452       8.7415      0.00000
    453       8.7621      0.00000
    454       8.8043      0.00000
    455       8.8233      0.00000
    456       8.8479      0.00000
    457       8.8548      0.00000
    458       8.8803      0.00000
    459       8.8970      0.00000
    460       8.9452      0.00000
    461       8.9614      0.00000
    462       8.9772      0.00000
    463       8.9973      0.00000
    464       9.0163      0.00000
    465       9.0306      0.00000
    466       9.0457      0.00000
    467       9.0542      0.00000
    468       9.0926      0.00000
    469       9.1079      0.00000
    470       9.1373      0.00000
    471       9.1456      0.00000
    472       9.1605      0.00000
    473       9.1883      0.00000
    474       9.1937      0.00000
    475       9.2174      0.00000
    476       9.2247      0.00000
    477       9.2315      0.00000
    478       9.2400      0.00000
    479       9.2503      0.00000
    480       9.2656      0.00000
    481       9.2952      0.00000
    482       9.3030      0.00000
    483       9.3314      0.00000
    484       9.3444      0.00000
    485       9.3607      0.00000
    486       9.3663      0.00000
    487       9.3696      0.00000
    488       9.3939      0.00000
    489       9.4017      0.00000
    490       9.4103      0.00000
    491       9.4247      0.00000
    492       9.4331      0.00000
    493       9.4671      0.00000
    494       9.4751      0.00000
    495       9.4991      0.00000
    496       9.5221      0.00000
    497       9.5404      0.00000
    498       9.5447      0.00000
    499       9.5686      0.00000
    500       9.5745      0.00000
    501       9.5861      0.00000
    502       9.5973      0.00000
    503       9.6004      0.00000
    504       9.6146      0.00000
    505       9.6292      0.00000
    506       9.6492      0.00000
    507       9.6540      0.00000
    508       9.6671      0.00000
    509       9.6869      0.00000
    510       9.7002      0.00000
    511       9.7052      0.00000
    512       9.7161      0.00000
    513       9.7239      0.00000
    514       9.7424      0.00000
    515       9.7587      0.00000
    516       9.7817      0.00000
    517       9.8023      0.00000
    518       9.8101      0.00000
    519       9.8275      0.00000
    520       9.8511      0.00000
    521       9.8630      0.00000
    522       9.8727      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.06102-16759.73717-15824.05792     9.63952    -3.71405   -53.69801
  Hartree  5565.19016  5661.71532  6098.39303     6.14786     4.17365   -25.53371
  E(xc)   -4054.06501 -4053.37236 -4049.02126     0.14326    -0.25086    -0.11823
  Local   -1895.14213 -2166.19390 -3466.33273   -11.51616    -7.88280    73.30110
  n-local -2183.64867 -2183.08748 -2200.05994     0.41992     0.99185    -0.74581
  augment  1164.21490  1163.41140  1164.54488    -0.36225     0.31188     0.50350
  Kinetic 15141.08682 15123.36869 15063.80257    -7.58128     5.24527     6.09419
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.52146   -49.99202   -48.82788    -3.10914    -1.12505    -0.19696
  in kB     -47.44783   -48.88585   -47.74746    -3.04034    -1.10016    -0.19260
  external pressure =      -48.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.370E+01 0.101E+03   -.113E+03 0.595E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.394E-03 -.226E-03 0.202E-04
   0.971E+02 0.439E+01 0.983E+02   -.117E+03 0.357E+01 -.125E+03   0.201E+02 -.795E+01 0.265E+02   0.123E-02 0.944E-03 -.717E-03
   0.107E+03 0.844E+01 0.906E+02   -.125E+03 0.171E+01 -.116E+03   0.178E+02 -.102E+02 0.256E+02   -.940E-03 -.181E-03 0.189E-03
   -.886E+02 0.437E+01 -.977E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.114E+02 -.261E+02   -.628E-04 -.334E-03 -.369E-03
   -.113E+03 0.396E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.907E+01 -.274E+02   0.145E-02 0.613E-03 0.811E-04
   -.898E+02 -.127E+01 -.994E+02   0.107E+03 -.929E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.326E-03 -.291E-03 -.635E-05
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.887E+00 0.199E+02 0.265E+02   -.550E-05 -.927E-04 0.229E-04
   -.550E+02 0.760E+02 0.995E+02   0.586E+02 -.967E+02 -.127E+03   -.368E+01 0.206E+02 0.271E+02   -.996E-03 -.121E-03 -.839E-03
   -.633E+02 0.898E+02 0.845E+02   0.636E+02 -.110E+03 -.109E+03   -.332E+00 0.202E+02 0.249E+02   0.295E-03 0.186E-03 0.396E-03
   0.400E+02 -.736E+02 -.999E+02   -.389E+02 0.932E+02 0.126E+03   -.117E+01 -.196E+02 -.266E+02   -.108E-02 -.855E-04 -.359E-03
   0.678E+02 -.886E+02 -.105E+03   -.707E+02 0.109E+03 0.132E+03   0.288E+01 -.206E+02 -.275E+02   -.144E-02 -.211E-03 -.372E-03
   0.451E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.470E+00 -.197E+02 -.275E+02   -.475E-03 -.125E-03 -.306E-03
   -.418E+02 -.822E+02 0.102E+03   0.585E+02 0.920E+02 -.129E+03   -.168E+02 -.984E+01 0.269E+02   -.162E-03 -.656E-03 -.164E-03
   -.356E+02 -.834E+02 0.987E+02   0.523E+02 0.925E+02 -.127E+03   -.167E+02 -.912E+01 0.279E+02   -.289E-03 -.374E-03 -.282E-04
   -.436E+02 -.930E+02 0.105E+03   0.604E+02 0.101E+03 -.131E+03   -.168E+02 -.849E+01 0.264E+02   -.311E-03 -.155E-02 -.385E-03
   0.406E+02 0.689E+02 -.104E+03   -.577E+02 -.764E+02 0.132E+03   0.170E+02 0.752E+01 -.272E+02   -.119E-03 -.356E-03 -.348E-03
   0.555E+02 0.697E+02 -.102E+03   -.736E+02 -.768E+02 0.130E+03   0.182E+02 0.719E+01 -.285E+02   0.197E-02 0.541E-02 0.998E-03
   0.413E+02 0.763E+02 -.101E+03   -.585E+02 -.850E+02 0.129E+03   0.173E+02 0.868E+01 -.279E+02   -.167E-03 0.286E-03 0.111E-03
   -.913E+02 -.519E+01 0.101E+03   0.108E+03 -.405E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.433E-03 -.568E-03 -.345E-03
   -.100E+03 -.709E+00 0.981E+02   0.116E+03 -.881E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   0.673E-05 -.421E-04 0.183E-03
   -.913E+02 -.685E+00 0.104E+03   0.108E+03 -.895E+01 -.131E+03   -.169E+02 0.964E+01 0.264E+02   -.424E-03 -.935E-04 -.353E-03
   0.856E+02 0.843E+00 -.102E+03   -.102E+03 0.969E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.357E-04 -.417E-03 -.631E-04
   0.890E+02 0.188E+01 -.912E+02   -.104E+03 0.880E+01 0.118E+03   0.149E+02 -.107E+02 -.273E+02   -.378E-03 -.544E-03 -.313E-03
   0.848E+02 0.609E+01 -.100E+03   -.101E+03 0.377E+01 0.129E+03   0.163E+02 -.987E+01 -.281E+02   0.109E-03 -.506E-03 -.472E-03
   0.516E+02 -.783E+02 0.100E+03   -.517E+02 0.983E+02 -.127E+03   0.452E-01 -.199E+02 0.272E+02   -.350E-03 -.118E-03 0.255E-03
   0.579E+02 -.818E+02 0.995E+02   -.579E+02 0.101E+03 -.128E+03   -.295E-01 -.196E+02 0.283E+02   -.527E-03 -.655E-04 0.742E-04
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.128E+00 -.196E+02 0.266E+02   0.202E-04 0.490E-04 -.398E-03
   -.447E+02 0.752E+02 -.101E+03   0.433E+02 -.946E+02 0.128E+03   0.139E+01 0.194E+02 -.272E+02   -.258E-03 -.157E-03 0.123E-03
   -.492E+02 0.809E+02 -.846E+02   0.461E+02 -.100E+03 0.110E+03   0.312E+01 0.195E+02 -.255E+02   0.853E-03 -.988E-03 -.344E-04
   -.502E+02 0.767E+02 -.990E+02   0.496E+02 -.966E+02 0.127E+03   0.601E+00 0.200E+02 -.281E+02   -.448E-03 -.431E-03 0.196E-03
   0.430E+02 0.841E+02 0.100E+03   -.600E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.293E-03 -.541E-03 -.657E-03
   0.519E+02 0.610E+02 0.108E+03   -.672E+02 -.706E+02 -.134E+03   0.153E+02 0.960E+01 0.261E+02   0.662E-03 -.853E-03 0.288E-02
   0.464E+02 0.810E+02 0.996E+02   -.637E+02 -.913E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   -.425E-04 -.820E-03 -.240E-03
   -.448E+02 -.765E+02 -.100E+03   0.625E+02 0.858E+02 0.127E+03   -.176E+02 -.932E+01 -.269E+02   -.177E-03 0.168E-03 -.365E-03
   -.497E+02 -.793E+02 -.104E+03   0.679E+02 0.885E+02 0.130E+03   -.182E+02 -.918E+01 -.254E+02   0.456E-04 -.206E-02 -.325E-03
   -.410E+02 -.842E+02 -.974E+02   0.585E+02 0.954E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   -.208E-04 0.138E-02 -.147E-02
   -.647E+02 -.236E+02 -.160E+01   0.905E+02 0.428E+02 0.198E+01   -.258E+02 -.191E+02 -.383E+00   -.266E-03 -.741E-04 0.148E-03
   -.734E+02 -.266E+02 -.112E+02   0.993E+02 0.457E+02 0.127E+02   -.259E+02 -.191E+02 -.149E+01   0.273E-03 -.117E-02 -.130E-03
   -.640E+02 -.251E+02 0.826E-01   0.901E+02 0.441E+02 0.369E+00   -.260E+02 -.190E+02 -.444E+00   -.480E-03 0.762E-04 0.594E-03
   0.615E+02 0.243E+02 0.251E+01   -.873E+02 -.432E+02 -.304E+01   0.258E+02 0.189E+02 0.530E+00   -.216E-03 -.267E-03 -.340E-03
   0.752E+02 0.199E+02 0.306E+00   -.989E+02 -.415E+02 -.700E+00   0.237E+02 0.216E+02 0.390E+00   0.804E-03 -.137E-02 0.187E-03
   0.646E+02 0.228E+02 0.366E+01   -.903E+02 -.419E+02 -.370E+01   0.257E+02 0.191E+02 0.298E-01   -.206E-03 0.512E-04 -.513E-03
   0.523E+02 -.412E+02 -.157E+01   -.819E+02 0.538E+02 0.174E+01   0.295E+02 -.127E+02 -.175E+00   -.275E-03 -.242E-03 -.187E-03
   0.529E+02 -.364E+02 -.652E+01   -.823E+02 0.503E+02 0.629E+01   0.294E+02 -.138E+02 0.235E+00   -.400E-03 -.126E-02 -.680E-04
   0.506E+02 -.505E+02 0.308E+01   -.799E+02 0.634E+02 -.255E+01   0.293E+02 -.129E+02 -.528E+00   -.456E-04 -.722E-03 -.490E-03
   -.522E+02 0.468E+02 0.209E+01   0.815E+02 -.595E+02 -.248E+01   -.293E+02 0.127E+02 0.385E+00   -.404E-03 -.795E-04 -.482E-03
   -.602E+02 0.189E+02 0.420E+01   0.910E+02 -.301E+02 -.461E+01   -.307E+02 0.112E+02 0.416E+00   -.168E-03 0.677E-03 0.109E-02
   -.522E+02 0.424E+02 0.322E+01   0.816E+02 -.553E+02 -.325E+01   -.294E+02 0.128E+02 0.301E-01   -.210E-03 -.402E-03 -.103E-03
   0.115E+02 0.663E+02 0.437E+01   -.770E+01 -.982E+02 -.475E+01   -.375E+01 0.318E+02 0.375E+00   -.285E-03 -.415E-03 -.884E-04
   0.101E+02 0.699E+02 0.296E+01   -.546E+01 -.102E+03 -.365E+01   -.464E+01 0.317E+02 0.684E+00   0.505E-04 -.176E-03 -.501E-03
   0.943E+01 0.708E+02 0.107E+02   -.564E+01 -.103E+03 -.112E+02   -.379E+01 0.320E+02 0.514E+00   -.531E-03 -.476E-03 -.230E-03
   -.913E+01 -.698E+02 -.800E+01   0.567E+01 0.102E+03 0.881E+01   0.345E+01 -.321E+02 -.814E+00   -.341E-03 -.768E-03 -.145E-03
   0.131E+02 -.572E+02 -.489E+01   -.205E+02 0.884E+02 0.510E+01   0.732E+01 -.313E+02 -.217E+00   0.200E-03 -.346E-04 0.379E-03
   -.109E+02 -.659E+02 -.257E+01   0.719E+01 0.977E+02 0.323E+01   0.374E+01 -.318E+02 -.657E+00   -.933E-04 -.396E-03 -.144E-03
   -.860E+02 0.133E+02 0.571E+01   0.114E+03 0.150E+01 -.674E+01   -.285E+02 -.148E+02 0.102E+01   -.378E-03 -.389E-03 -.102E-03
   -.834E+02 0.645E+01 0.188E+02   0.111E+03 0.914E+01 -.222E+02   -.280E+02 -.156E+02 0.336E+01   0.674E-04 -.199E-03 0.563E-03
   -.872E+02 0.173E+02 0.502E+01   0.116E+03 -.231E+01 -.560E+01   -.285E+02 -.150E+02 0.570E+00   -.316E-03 -.411E-03 -.384E-03
   0.860E+02 -.135E+02 -.415E+01   -.115E+03 -.122E+01 0.400E+01   0.287E+02 0.147E+02 0.152E+00   -.624E-03 -.645E-03 -.812E-04
   0.656E+02 0.104E+02 -.196E+02   -.918E+02 -.270E+02 0.217E+02   0.262E+02 0.166E+02 -.207E+01   0.307E-03 -.416E-03 0.791E-03
   0.852E+02 -.121E+02 0.305E+01   -.114E+03 -.274E+01 -.317E+01   0.285E+02 0.148E+02 0.131E+00   -.266E-03 -.276E-03 0.191E-03
   0.319E+02 -.809E+02 0.543E+01   -.590E+02 0.981E+02 -.645E+01   0.270E+02 -.172E+02 0.102E+01   -.202E-03 -.692E-04 0.489E-04
   0.311E+02 -.774E+02 0.594E+01   -.583E+02 0.945E+02 -.855E+01   0.272E+02 -.171E+02 0.262E+01   0.146E-03 -.716E-03 0.801E-03
   0.321E+02 -.870E+02 0.513E+01   -.594E+02 0.104E+03 -.571E+01   0.273E+02 -.175E+02 0.579E+00   -.306E-03 -.210E-03 0.312E-03
   -.333E+02 0.828E+02 -.240E+01   0.604E+02 -.100E+03 0.199E+01   -.272E+02 0.175E+02 0.417E+00   -.457E-03 0.720E-04 0.229E-03
   -.552E+02 0.519E+02 -.217E+01   0.833E+02 -.655E+02 0.305E+01   -.281E+02 0.136E+02 -.886E+00   0.138E-03 -.260E-03 0.919E-04
   -.320E+02 0.799E+02 0.136E+01   0.591E+02 -.971E+02 -.132E+01   -.271E+02 0.172E+02 -.432E-01   -.338E-03 -.922E-04 -.184E-03
   0.551E+02 0.674E+02 -.234E+01   -.565E+02 -.994E+02 0.236E+01   0.140E+01 0.320E+02 -.146E-01   -.976E-04 -.207E-03 0.235E-03
   0.657E+02 0.695E+02 -.103E+02   -.683E+02 -.102E+03 0.106E+02   0.263E+01 0.322E+02 -.399E+00   -.555E-03 -.177E-02 -.657E-03
   0.547E+02 0.640E+02 -.682E+01   -.560E+02 -.960E+02 0.846E+01   0.133E+01 0.320E+02 -.164E+01   0.159E-03 -.276E-03 0.763E-03
   -.516E+02 -.671E+02 0.975E+01   0.530E+02 0.990E+02 -.119E+02   -.134E+01 -.320E+02 0.212E+01   -.261E-03 -.188E-03 -.843E-03
   -.420E+02 -.671E+02 0.204E+02   0.422E+02 0.990E+02 -.248E+02   -.200E+00 -.319E+02 0.442E+01   0.118E-02 0.619E-03 -.142E-02
   -.546E+02 -.687E+02 0.978E+01   0.560E+02 0.101E+03 -.109E+02   -.142E+01 -.321E+02 0.110E+01   0.612E-04 -.291E-03 -.571E-03
   -.113E+00 0.219E+00 0.311E+02   0.304E+00 0.226E+00 -.640E+02   -.194E+00 -.447E+00 0.329E+02   -.468E-04 -.120E-03 0.106E-03
   -.622E+01 -.101E+02 0.189E+02   0.990E+01 0.184E+02 -.509E+02   -.367E+01 -.833E+01 0.320E+02   0.123E-02 0.214E-02 -.282E-02
   0.217E+01 0.314E+01 0.514E+02   -.205E+01 -.259E+01 -.842E+02   -.118E+00 -.548E+00 0.328E+02   0.209E-03 0.199E-03 -.731E-03
   -.541E+00 -.543E+00 0.284E+02   0.112E+01 0.172E+01 -.612E+02   -.578E+00 -.118E+01 0.328E+02   -.110E-03 -.928E-04 -.520E-03
   0.400E+02 0.911E+02 -.972E+00   -.515E+02 -.123E+03 -.187E+02   0.115E+02 0.316E+02 0.197E+02   0.216E-02 0.539E-02 -.268E-04
   0.317E+00 0.101E+00 0.351E+02   -.259E+00 0.322E+00 -.680E+02   -.589E-01 -.425E+00 0.329E+02   0.341E-04 -.447E-04 -.151E-03
   0.106E+03 0.459E+02 0.446E+01   -.104E+03 -.467E+02 -.436E+01   -.190E+01 0.817E+00 -.990E-01   0.337E-04 -.392E-04 0.184E-03
   0.992E+02 0.342E+02 -.218E+02   -.973E+02 -.351E+02 0.207E+02   -.190E+01 0.915E+00 0.104E+01   0.779E-03 0.108E-03 -.378E-03
   0.114E+03 0.515E+02 0.210E+02   -.113E+03 -.523E+02 -.201E+02   -.186E+01 0.771E+00 -.882E+00   0.219E-03 -.358E-03 -.258E-03
   -.108E+03 -.484E+02 -.427E+01   0.106E+03 0.492E+02 0.381E+01   0.199E+01 -.756E+00 0.463E+00   0.297E-03 0.154E-03 -.513E-03
   -.116E+03 -.748E+02 -.995E+01   0.113E+03 0.737E+02 0.992E+01   0.292E+01 0.113E+01 0.167E-01   -.491E-03 -.385E-03 0.151E-02
   -.107E+03 -.464E+02 0.178E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.783E+00 -.561E+00   0.196E-03 0.133E-03 -.304E-03
   -.967E+02 0.693E+02 0.524E+01   0.963E+02 -.673E+02 -.520E+01   0.345E+00 -.208E+01 -.441E-01   0.143E-03 -.142E-03 -.109E-03
   -.933E+02 0.640E+02 -.179E+02   0.931E+02 -.622E+02 0.168E+02   0.201E+00 -.177E+01 0.107E+01   0.498E-03 0.846E-03 -.426E-03
   -.986E+02 0.796E+02 0.287E+02   0.984E+02 -.775E+02 -.279E+02   0.117E+00 -.206E+01 -.809E+00   0.681E-03 0.193E-03 -.232E-04
   0.909E+02 -.712E+02 -.121E+01   -.906E+02 0.691E+02 0.102E+01   -.285E+00 0.212E+01 0.189E+00   -.758E-04 -.128E-03 -.653E-04
   0.109E+03 -.365E+02 -.626E+01   -.107E+03 0.347E+02 0.644E+01   -.234E+01 0.182E+01 -.179E+00   -.710E-03 0.571E-03 0.108E-02
   0.953E+02 -.699E+02 0.132E+02   -.950E+02 0.677E+02 -.127E+02   -.316E+00 0.212E+01 -.523E+00   -.284E-05 -.730E-04 -.501E-03
   -.113E+02 -.118E+03 0.629E+01   0.968E+01 0.117E+03 -.617E+01   0.163E+01 0.135E+01 -.120E+00   0.740E-04 -.586E-05 -.110E-03
   -.855E+01 -.115E+03 -.169E+02   0.713E+01 0.113E+03 0.162E+02   0.141E+01 0.145E+01 0.689E+00   -.206E-03 0.570E-03 -.151E-03
   -.760E+01 -.121E+03 0.353E+02   0.597E+01 0.120E+03 -.343E+02   0.164E+01 0.122E+01 -.101E+01   0.291E-04 0.300E-03 -.794E-04
   0.137E+02 0.112E+03 -.509E+01   -.120E+02 -.111E+03 0.467E+01   -.166E+01 -.129E+01 0.411E+00   0.152E-03 -.357E-03 -.209E-03
   -.481E+02 0.108E+03 -.703E+01   0.469E+02 -.105E+03 0.692E+01   0.114E+01 -.274E+01 0.103E+00   0.122E-03 0.148E-03 0.572E-03
   0.115E+02 0.117E+03 0.127E+02   -.990E+01 -.116E+03 -.123E+02   -.163E+01 -.131E+01 -.474E+00   0.114E-04 -.130E-03 -.800E-03
   0.538E+01 0.646E+01 -.700E+02   -.518E+01 -.636E+01 0.695E+02   -.207E+00 -.100E+00 0.492E+00   -.422E-03 0.206E-03 -.656E-03
   -.103E+02 -.924E+01 -.303E+02   0.994E+01 0.898E+01 0.313E+02   0.338E+00 0.252E+00 -.974E+00   0.534E-03 -.870E-03 0.195E-03
   0.264E+01 -.312E-01 -.451E+02   -.258E+01 0.245E-01 0.455E+02   -.669E-01 0.869E-03 -.415E+00   -.478E-04 0.119E-03 -.180E-03
   0.308E+00 0.127E+02 0.364E+02   -.182E+00 -.125E+02 -.372E+02   -.122E+00 -.280E+00 0.788E+00   -.114E-03 -.440E-03 0.132E-03
   0.236E+01 -.697E+01 0.668E+02   -.270E+01 0.706E+01 -.659E+02   0.341E+00 -.834E-01 -.935E+00   -.408E-03 0.393E-03 0.414E-03
   -.144E+01 -.498E+00 0.586E+02   0.143E+01 0.504E+00 -.585E+02   0.128E-01 -.625E-02 -.144E+00   -.197E-03 0.332E-03 -.244E-03
   0.427E+01 0.423E-01 -.603E+02   -.414E+01 -.627E-01 0.601E+02   -.124E+00 0.155E-01 0.187E+00   -.505E-04 0.285E-03 -.120E-03
   0.100E+02 -.174E+02 -.649E+02   -.103E+02 0.171E+02 0.641E+02   0.238E+00 0.237E+00 0.776E+00   -.347E-03 -.289E-03 0.462E-03
   0.405E+01 -.224E+01 -.375E+02   -.400E+01 0.222E+01 0.383E+02   -.479E-01 0.148E-01 -.850E+00   0.126E-03 -.181E-03 -.572E-03
   -.444E+01 0.416E+01 0.444E+02   0.441E+01 -.411E+01 -.448E+02   0.299E-01 -.515E-01 0.446E+00   -.147E-03 0.433E-03 -.388E-04
   -.681E+01 0.226E+02 0.293E+02   0.692E+01 -.225E+02 -.303E+02   -.121E+00 -.956E-01 0.976E+00   0.172E-03 -.245E-03 0.123E-02
   -.483E+01 -.223E+01 0.708E+02   0.469E+01 0.224E+01 -.702E+02   0.141E+00 -.112E-01 -.543E+00   -.464E-03 0.319E-03 -.681E-03
   0.103E+02 0.413E+02 0.217E+01   -.114E+02 -.406E+02 -.200E+01   0.102E+01 -.748E+00 -.179E+00   -.268E-03 -.285E-03 -.403E-04
   0.118E+02 0.381E+02 0.515E+01   -.128E+02 -.374E+02 -.517E+01   0.104E+01 -.643E+00 0.196E-01   0.219E-03 0.173E-03 -.368E-03
   0.863E+01 0.456E+02 0.258E+01   -.961E+01 -.448E+02 -.212E+01   0.978E+00 -.770E+00 -.459E+00   -.381E-03 -.342E-03 -.254E-03
   -.708E+01 -.429E+02 -.735E+00   0.805E+01 0.420E+02 0.544E+00   -.977E+00 0.827E+00 0.186E+00   -.426E-03 -.583E-03 -.205E-03
   -.185E+02 -.301E+02 -.663E+01   0.204E+02 0.290E+02 0.648E+01   -.185E+01 0.103E+01 0.140E+00   0.414E-03 0.346E-05 0.338E-03
   -.991E+01 -.408E+02 0.330E+01   0.109E+02 0.400E+02 -.288E+01   -.102E+01 0.799E+00 -.408E+00   -.112E-03 -.238E-03 -.157E-04
   -.411E+02 -.130E+02 0.190E+01   0.410E+02 0.117E+02 -.177E+01   0.163E+00 0.127E+01 -.130E+00   -.298E-03 -.189E-03 0.148E-03
   -.426E+02 -.161E+02 0.159E+01   0.424E+02 0.148E+02 -.207E+01   0.246E+00 0.132E+01 0.488E+00   -.983E-04 -.878E-03 -.169E-03
   -.443E+02 -.132E+02 0.838E+00   0.440E+02 0.121E+02 -.177E+00   0.279E+00 0.107E+01 -.648E+00   -.294E-03 -.135E-03 0.426E-03
   0.401E+02 0.135E+02 0.130E+00   -.399E+02 -.123E+02 -.902E-01   -.236E+00 -.125E+01 -.429E-01   -.629E-03 -.200E-03 -.307E-05
   0.467E+02 -.263E+01 -.191E+01   -.468E+02 0.474E+01 0.200E+01   0.228E-01 -.212E+01 -.992E-01   -.295E-03 -.506E-03 -.203E-04
   0.409E+02 0.126E+02 0.291E+01   -.407E+02 -.113E+02 -.257E+01   -.184E+00 -.134E+01 -.339E+00   -.306E-03 -.639E-04 -.341E-03
   0.314E+02 -.283E+02 0.280E+00   -.302E+02 0.288E+02 -.113E+00   -.113E+01 -.526E+00 -.174E+00   -.129E-03 -.287E-03 -.942E-04
   0.324E+02 -.288E+02 -.734E+01   -.316E+02 0.291E+02 0.703E+01   -.780E+00 -.280E+00 0.310E+00   -.264E-03 -.146E-02 -.341E-03
   0.306E+02 -.358E+02 0.404E+01   -.295E+02 0.363E+02 -.337E+01   -.113E+01 -.469E+00 -.668E+00   -.268E-04 -.366E-03 -.446E-03
   -.300E+02 0.279E+02 0.123E+01   0.288E+02 -.285E+02 -.140E+01   0.123E+01 0.573E+00 0.159E+00   -.205E-03 -.335E-03 -.628E-03
   -.176E+02 0.117E+02 0.926E+01   0.174E+02 -.122E+02 -.730E+01   0.240E+00 0.492E+00 -.197E+01   0.540E-03 0.125E-02 0.611E-03
   -.319E+02 0.286E+02 0.340E+01   0.307E+02 -.290E+02 -.297E+01   0.120E+01 0.439E+00 -.429E+00   -.453E-04 -.330E-03 -.162E-03
   0.108E+01 0.205E+01 -.744E+02   -.122E+01 -.230E+01 0.822E+02   0.141E+00 0.252E+00 -.785E+01   0.100E-04 0.849E-05 0.133E-04
   0.110E+00 -.402E+01 -.772E+02   0.401E+00 0.580E+01 0.851E+02   -.521E+00 -.181E+01 -.786E+01   0.144E-03 0.323E-03 0.340E-03
   0.443E-01 0.613E+00 -.750E+02   -.541E-01 -.704E+00 0.828E+02   0.753E-02 0.865E-01 -.785E+01   0.106E-04 0.133E-05 -.363E-04
   0.366E+00 0.884E+00 -.751E+02   -.415E+00 -.981E+00 0.830E+02   0.481E-01 0.951E-01 -.786E+01   0.959E-05 0.366E-05 0.229E-04
   -.830E+01 -.143E+02 0.298E+02   0.100E+02 0.187E+02 -.330E+02   -.169E+01 -.442E+01 0.317E+01   0.940E-04 0.131E-03 0.130E-03
   0.401E+00 0.149E+01 -.733E+02   -.436E+00 -.166E+01 0.811E+02   0.357E-01 0.177E+00 -.783E+01   0.212E-04 0.181E-04 -.139E-03
   0.630E+01 0.142E+02 -.739E+02   -.714E+01 -.161E+02 0.815E+02   0.885E+00 0.195E+01 -.763E+01   0.137E-03 0.225E-03 -.582E-04
 -----------------------------------------------------------------------------------------------
   -.531E+01 -.143E+02 -.138E+03   -.728E-13 0.107E-12 -.227E-12   0.532E+01 0.143E+02 0.138E+03   -.551E-02 -.117E-01 -.107E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84021      0.70379      0.43099        -0.002672     -0.002988      0.002075
      2.73088      0.63125      7.38379         0.008128      0.006545     -0.006790
      2.84165      0.68087     14.24991        -0.007826     -0.000469     -0.005495
      1.89810      7.53303      6.37824        -0.000641     -0.003994      0.002889
      2.08371      7.57066     13.26155         0.011759      0.004766     -0.003372
      1.90166      7.55415     20.20898         0.001812     -0.003163     -0.001922
      7.56892      2.12513      0.44559        -0.001121     -0.001280      0.002370
      7.66839      2.09048      7.39795        -0.009422     -0.001506     -0.007633
      7.48642      2.13161     14.28094         0.006269      0.000839      0.000604
     -2.68670      6.12557      6.36143        -0.009091     -0.000224      0.005589
     -2.88437      6.22030     13.22755        -0.011645      0.000844     -0.001480
     -2.72287      6.14134     20.19444        -0.003966     -0.002376     -0.002296
      3.94940      5.45623      0.41945        -0.002506     -0.006648     -0.000991
      3.93679      5.36406      7.32333        -0.002353      0.005034      0.000805
      3.92220      5.34030     14.19627        -0.003888     -0.009322     -0.009253
      0.83446      2.93294      6.41700        -0.003043     -0.002028     -0.001276
      0.79033      2.81375     13.37175         0.017134      0.053091      0.023536
      0.83660      2.90227     20.22931        -0.000790      0.003621     -0.000235
      1.92578      7.61210      3.88265        -0.004557     -0.004056      0.002622
      1.94866      7.55185     10.77532        -0.003154     -0.000706     -0.001453
      1.91844      7.58710     17.70721        -0.004182     -0.003990     -0.003832
      2.93107      0.73388      2.93303        -0.001720     -0.002240      0.003350
      3.01261      0.71815      9.87654        -0.003848     -0.002847     -0.003527
      2.90649      0.68071     16.75165         0.004854     -0.005400     -0.008308
     -2.71580      6.15656      3.86056        -0.005039     -0.003418      0.004736
     -2.74936      6.16914     10.74390        -0.002255     -0.002010     -0.001317
     -2.73666      6.15008     17.69169         0.000756      0.001700     -0.004969
      7.46283      2.16568      2.94442        -0.004166     -0.004048      0.003461
      7.35381      2.17811      9.87569         0.008149     -0.008650     -0.004970
      7.45259      2.15543     16.77966        -0.004725      0.000512     -0.005630
      0.82886      2.73534      3.91874        -0.000077     -0.000025      0.000721
      0.75981      2.43577     10.92957         0.006664      0.002700      0.031421
      0.81777      2.80042     17.73147        -0.003734     -0.007820     -0.001859
      3.96631      5.43759      2.92108         0.000397      0.002261      0.000784
      3.96670      5.39539      9.83398        -0.000655     -0.011223     -0.001326
      3.95038      5.46950     16.70739        -0.002399      0.010814     -0.015308
     -0.83532      4.03848      1.70020        -0.004885     -0.003763      0.001499
     -0.83163      4.01649      8.69416         0.002445     -0.009239     -0.002074
     -0.86819      4.02705     15.51856         0.003550      0.005554      0.008222
      5.63285      4.26128      5.10023        -0.003341     -0.004737      0.001070
      5.67094      4.19224     11.99593         0.010042     -0.009332     -0.004354
      5.61891      4.25551     18.93723         0.000632      0.001239     -0.004428
      1.71825      5.53855      1.68128         0.000941     -0.003723     -0.001344
      1.71742      5.55158      8.59772        -0.000984     -0.010339     -0.000730
      1.70599      5.50449     15.47720        -0.006230      0.001515     -0.001466
      3.06532      2.74616      5.14644        -0.001577     -0.000404     -0.001872
      3.03522      2.64189     12.07940         0.003247      0.011082      0.005485
      3.06695      2.74973     18.95270        -0.004820     -0.002756      0.000165
     -0.85078      7.00748      1.65672        -0.003276     -0.001137     -0.000868
     -0.81944      6.99847      8.56319        -0.004443     -0.000110     -0.002734
     -0.86333      6.96686     15.45739        -0.004400     -0.011536     -0.007626
      5.66900      1.30053      5.17210        -0.003140     -0.005662     -0.000569
      5.66332      1.24321     12.06770        -0.001586     -0.003682     -0.001303
      5.64433      1.28258     18.97262        -0.000977     -0.006763      0.002466
      5.03797      1.04585      1.61881        -0.002277     -0.003469     -0.001878
      5.00645      1.05933      8.42734         0.004664     -0.006180      0.007756
      5.02760      1.00808     15.44903        -0.003145     -0.007692     -0.009126
     -0.24649      7.26846      5.11993        -0.003030     -0.005295      0.001648
     -0.13104      7.17617     12.12447         0.001567     -0.003117      0.006723
     -0.24429      7.24376     18.94216        -0.002592     -0.004333      0.004093
      6.15799      3.84898      1.62907        -0.002238     -0.002497      0.000044
      6.16330      3.83965      8.46734         0.002353     -0.003460      0.006744
      6.12561      3.85408     15.48564         0.000373     -0.002519      0.000267
     -1.35700      4.42847      5.09457        -0.003599     -0.000374      0.003323
     -1.37351      4.54674     12.07287         0.002413      0.003738     -0.000236
     -1.37174      4.44172     18.93544        -0.001086     -0.001734     -0.001191
      3.16255      3.41748      1.66935        -0.001291     -0.002810      0.002736
      3.09007      3.38259      8.62640         0.004009     -0.005291     -0.008802
      3.14989      3.38246     15.54367         0.002824      0.002140      0.009966
      1.61875      4.86381      5.04267        -0.001861     -0.001801     -0.002597
      1.55480      4.69742     11.88494         0.011444      0.011267     -0.021200
      1.62981      4.87518     18.90277        -0.000548     -0.002060     -0.006461
      0.01101      0.01136      1.90544        -0.001963     -0.001787     -0.003791
      4.73165      8.20495      8.79133         0.010340      0.017069     -0.027253
      4.76899      8.27751     15.74177         0.001134      0.002005     -0.008017
      0.00242     -0.01071      5.37492        -0.002879     -0.000708      0.006770
      9.63044      0.21206     12.04777         0.010458      0.022323      0.029455
      0.00497      0.00973     19.16783        -0.001108     -0.001425     -0.004049
      1.20346      2.08099      1.67361        -0.001558     -0.002479     -0.001685
      1.13307      2.01057      8.53771         0.005658      0.010428     -0.003714
      1.20562      2.05072     15.57967         0.002796      0.002036      0.003463
      3.57460      6.19860      5.08943        -0.001108     -0.002757     -0.003035
      3.52864      6.04418     12.01454         0.009484      0.010211     -0.008656
      3.58607      6.20470     18.95058         0.000226     -0.002520     -0.002128
      7.16965      0.01200      1.66125        -0.001993     -0.003116     -0.000320
      7.12059     -0.00286      8.51601         0.009232     -0.004885      0.002804
      7.16802      0.00078     15.53420        -0.000182     -0.002081      0.000169
      2.38636      0.00739      5.09165        -0.001484     -0.003094     -0.000868
      2.64900     -0.02119     12.03654        -0.001512     -0.001561     -0.002217
      2.39969      0.00125     18.96500        -0.001439     -0.001339     -0.000003
     -3.57431      6.21048      1.65064        -0.001733     -0.002147     -0.000627
     -3.56667      6.18277      8.48747        -0.012879      0.001011      0.005603
      5.96124      6.21348     15.50881         0.001322     -0.001571     -0.000649
     -1.19408      2.06175      5.10840        -0.002224     -0.000203     -0.002837
      7.96342      2.29218     12.06525        -0.012897      0.001003     -0.001606
     -1.19306      2.08134     18.97774        -0.001562     -0.002301      0.001532
      0.02593      5.48913      6.82397        -0.002608     -0.002866     -0.000970
      0.03438      5.42368     13.81985         0.006812     -0.013743     -0.001059
      0.01847      5.50783     20.69273        -0.000692     -0.005603      0.000279
      4.73948      2.84083      6.79072         0.003418     -0.011659     -0.000689
      4.73160      2.77115     13.80477        -0.000466      0.003154      0.001748
      4.76976      2.78531     20.66978        -0.002369      0.000173     -0.000634
      4.79883      2.74524      3.38520        -0.001637     -0.004571     -0.001054
      4.75523      2.70511     10.24990         0.000225     -0.001094     -0.000864
      4.79306      2.72793     17.26568         0.001483     -0.009801      0.001111
     -0.01042      5.56132      3.36519        -0.003136     -0.001778     -0.001546
     -0.01014      5.59337     10.26351        -0.002447      0.003733     -0.003384
     -0.01318      5.53071     17.23512        -0.002251      0.003048      0.001454
      3.68475      0.26563      1.65924        -0.000594     -0.005999     -0.006343
      3.67593      0.24960      8.54890         0.004167     -0.004638      0.002422
      3.67543      0.22642     15.48574        -0.003649      0.008001      0.005058
      1.11218      8.03829      5.13432        -0.001027     -0.004777     -0.004517
      1.20180      7.99365     12.06057         0.001401      0.002520     -0.004907
      1.10906      8.02385     18.96301        -0.001142      0.002418      0.006433
      7.50944      3.06647      1.68022        -0.000452      0.001252     -0.004995
      7.50533      3.05559      8.59556        -0.001209     -0.001426      0.000728
      7.47153      3.06561     15.52863        -0.011075     -0.012691      0.013960
     -2.70274      5.22049      5.09910        -0.005871     -0.002025     -0.003104
     -2.76293      5.27429     12.00962        -0.000037     -0.008084     -0.008630
     -2.72329      5.22565     18.94371        -0.007310     -0.007150      0.003809
      3.16366      4.98009      1.67427        -0.006976     -0.002160     -0.007425
      3.14138      4.94430      8.59069        -0.001937     -0.004334     -0.002283
      3.15082      4.94374     15.49370         0.013857     -0.000670      0.008300
      1.61813      3.30357      5.12509        -0.001517     -0.002150     -0.011253
      1.57158      3.15010     12.07783         0.010041      0.016652     -0.005192
      1.62362      3.31436     18.95904         0.004828     -0.003434      0.005020
     -4.79128      8.22928      6.35269        -0.000014      0.005492     -0.011918
      0.15016      0.45509     12.99650        -0.009659     -0.022928      0.002689
      0.00391     -0.00152     20.14674        -0.002315     -0.004509      0.004852
      0.00501     -0.00096      2.88363        -0.001601     -0.002019      0.003097
      0.38899      1.05434     11.51447         0.017996      0.053160      0.030760
      4.76448      8.25576     16.72165         0.000612     -0.001061     -0.011552
      4.62205      7.96302      9.72985         0.047393      0.096439      0.049190
 -----------------------------------------------------------------------------------
    total drift:                                0.007135     -0.005708     -0.013262


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71520639 eV

  energy  without entropy=     -941.71520639  energy(sigma->0) =     -941.71520639
 
 d Force = 0.5309461E-02[ 0.503E-02, 0.559E-02]  d Energy = 0.5331768E-02-0.223E-04
 d Force =-0.1033855E+01[-0.103E+01,-0.104E+01]  d Ewald  =-0.1033811E+01-0.434E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.52146     -3.10914     -0.19696
     -3.10914    -49.99202     -1.12505
     -0.19696     -1.12505    -48.82788
  FORCES: max atom, RMS     0.118179    0.016384
  FORCE total and by dimension    0.188946    0.096439
  Stress total and by dimension   85.203512   49.992022
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.172E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1161
 eigenvalue spectrum of G is  0.2077  0.0244


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61470.95 KBytes
  max/ min on nodes  :       5764.54       4785.70

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.83: real time   11.89


----------------------------------------- Iteration   87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1040832E-02  (-0.3165588E-01)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8736362 magnetization 

 Broyden mixing:
  rms(total) = 0.16898E-01    rms(broyden)= 0.16846E-01
  rms(prec ) = 0.17137E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.56607826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07199331
  PAW double counting   =    101784.26049555  -101780.48645607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.99368003
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71624688 eV

  energy without entropy =     -941.71624688  energy(sigma->0) =     -941.71624688


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.7660461E-03  (-0.8905630E-03)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8735075 magnetization 

 Broyden mixing:
  rms(total) = 0.62944E-02    rms(broyden)= 0.62756E-02
  rms(prec ) = 0.66201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0447
  1.0447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.58914391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07383672
  PAW double counting   =    101786.60848949  -101782.83422633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97344750
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71701292 eV

  energy without entropy =     -941.71701292  energy(sigma->0) =     -941.71701292


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5001
 total energy-change (2. order) : 0.8001036E-04  (-0.2658099E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8735153 magnetization 

 Broyden mixing:
  rms(total) = 0.36380E-02    rms(broyden)= 0.36352E-02
  rms(prec ) = 0.38540E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6155
  1.0257  2.2053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.59512939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07417716
  PAW double counting   =    101786.92824735  -101783.15401952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.96768712
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71693291 eV

  energy without entropy =     -941.71693291  energy(sigma->0) =     -941.71693291


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.23

 eigenvalue-minimisations  :  4321
 total energy-change (2. order) : 0.1902059E-04  (-0.1673352E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8735372 magnetization 

 Broyden mixing:
  rms(total) = 0.96585E-03    rms(broyden)= 0.96391E-03
  rms(prec ) = 0.10457E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
  2.2149  1.0065  1.0065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.60393331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07463851
  PAW double counting   =    101787.41593187  -101783.64193931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95909026
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71691389 eV

  energy without entropy =     -941.71691389  energy(sigma->0) =     -941.71691389


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  5268
 total energy-change (2. order) : 0.3112669E-05  (-0.1524624E-05)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8735371 magnetization 

 Broyden mixing:
  rms(total) = 0.48234E-03    rms(broyden)= 0.48199E-03
  rms(prec ) = 0.52271E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4084
  2.3669  0.9315  1.1676  1.1676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.60358770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07463474
  PAW double counting   =    101787.50417236  -101783.73022147
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95938732
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71691078 eV

  energy without entropy =     -941.71691078  energy(sigma->0) =     -941.71691078


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   87(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.94

 eigenvalue-minimisations  :  2942
 total energy-change (2. order) : 0.1528242E-06  (-0.3033568E-06)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8735371 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49533.07092186
  -Hartree energ DENC   =    -17325.60354953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07464783
  PAW double counting   =    101787.58771902  -101783.81386373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95934283
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71691063 eV

  energy without entropy =     -941.71691063  energy(sigma->0) =     -941.71691063


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2429       2 -71.5301       3 -71.5864       4 -71.3395       5 -71.8462
       6 -71.2610       7 -71.2323       8 -71.4986       9 -71.6611      10 -71.3316
      11 -71.7716      12 -71.2566      13 -71.2394      14 -71.5194      15 -71.6303
      16 -71.3350      17 -71.8299      18 -71.2698      19 -71.2886      20 -71.8330
      21 -71.3428      22 -71.2095      23 -71.5928      24 -71.4711      25 -71.3158
      26 -71.7952      27 -71.3281      28 -71.2079      29 -71.6576      30 -71.5019
      31 -71.2898      32 -72.2370      33 -71.3609      34 -71.2061      35 -71.6010
      36 -71.4755      37 -71.4519      38 -71.7954      39 -71.7696      40 -71.5533
      41 -72.1027      42 -71.5400      43 -71.4469      44 -71.7454      45 -71.7866
      46 -71.5635      47 -72.0654      48 -71.5479      49 -71.4603      50 -71.7828
      51 -71.7423      52 -71.5295      53 -72.1509      54 -71.5403      55 -71.4348
      56 -71.7551      57 -71.7310      58 -71.5072      59 -72.1834      60 -71.5066
      61 -71.4257      62 -71.7544      63 -71.7438      64 -71.5166      65 -72.1233
      66 -71.5052      67 -71.4294      68 -71.7340      69 -71.7532      70 -71.5264
      71 -72.1682      72 -71.5155      73 -70.9048      74 -71.2779      75 -71.1931
      76 -70.9911      77 -73.9371      78 -70.9771      79 -44.3051      80 -44.7594
      81 -44.5255      82 -44.4138      83 -45.2973      84 -44.4141      85 -44.3086
      86 -44.5823      87 -44.5970      88 -44.4043      89 -44.9852      90 -44.3731
      91 -44.3076      92 -44.6090      93 -44.6199      94 -44.3975      95 -45.1280
      96 -44.3744      97 -44.8488      98 -45.0578      99 -44.6472     100 -44.6806
     101 -45.0448     102 -44.5791     103 -44.6670     104 -45.1206     105 -44.7886
     106 -44.5671     107 -44.9836     108 -44.7343     109 -86.2707     110 -86.5950
     111 -86.5669     112 -86.3532     113 -86.9268     114 -86.3479     115 -86.2665
     116 -86.6092     117 -86.5948     118 -86.3614     119 -86.8743     120 -86.3442
     121 -86.2661     122 -86.5878     123 -86.5939     124 -86.3652     125 -87.0148
     126 -86.3574     127 -35.7222     128 -37.8271     129 -35.6832     130 -35.6290
     131 -36.6223     132 -35.8759     133 -36.0876
 
 
 
 E-fermi :   2.3177     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4124      2.00000
      2     -36.2755      2.00000
      3     -36.2287      2.00000
      4     -36.1794      2.00000
      5     -36.1614      2.00000
      6     -36.1283      2.00000
      7     -36.1095      2.00000
      8     -35.9559      2.00000
      9     -35.9035      2.00000
     10     -35.8761      2.00000
     11     -35.8523      2.00000
     12     -35.8094      2.00000
     13     -35.7757      2.00000
     14     -35.7593      2.00000
     15     -35.7433      2.00000
     16     -35.7370      2.00000
     17     -35.7233      2.00000
     18     -35.7114      2.00000
     19     -35.6976      2.00000
     20     -35.6868      2.00000
     21     -35.6592      2.00000
     22     -35.5384      2.00000
     23     -35.5372      2.00000
     24     -35.5277      2.00000
     25     -35.5208      2.00000
     26     -35.5008      2.00000
     27     -35.4985      2.00000
     28     -35.4341      2.00000
     29     -35.4319      2.00000
     30     -35.4291      2.00000
     31     -18.8379      2.00000
     32     -18.6485      2.00000
     33     -18.5922      2.00000
     34     -18.4471      2.00000
     35     -18.3547      2.00000
     36     -18.3143      2.00000
     37     -18.3090      2.00000
     38     -18.2800      2.00000
     39     -18.2373      2.00000
     40     -18.2232      2.00000
     41     -18.0945      2.00000
     42     -18.0796      2.00000
     43     -18.0439      2.00000
     44     -18.0365      2.00000
     45     -18.0209      2.00000
     46     -18.0151      2.00000
     47     -17.9671      2.00000
     48     -17.8872      2.00000
     49     -17.8836      2.00000
     50     -17.6996      2.00000
     51     -17.6122      2.00000
     52     -17.5684      2.00000
     53     -17.5304      2.00000
     54     -17.5018      2.00000
     55     -17.4512      2.00000
     56     -17.4417      2.00000
     57     -17.4104      2.00000
     58     -17.3678      2.00000
     59     -17.3557      2.00000
     60     -17.3507      2.00000
     61     -17.3088      2.00000
     62     -17.2923      2.00000
     63     -17.2807      2.00000
     64     -17.2668      2.00000
     65     -17.2339      2.00000
     66     -17.2042      2.00000
     67     -17.1952      2.00000
     68     -17.1839      2.00000
     69     -17.1802      2.00000
     70     -17.1741      2.00000
     71     -17.1575      2.00000
     72     -17.1370      2.00000
     73     -17.1078      2.00000
     74     -17.0944      2.00000
     75     -17.0747      2.00000
     76     -17.0596      2.00000
     77     -17.0556      2.00000
     78     -17.0492      2.00000
     79     -17.0489      2.00000
     80     -17.0383      2.00000
     81     -17.0097      2.00000
     82     -17.0025      2.00000
     83     -16.9955      2.00000
     84     -16.9914      2.00000
     85     -16.9751      2.00000
     86     -16.9667      2.00000
     87     -16.9538      2.00000
     88     -16.9484      2.00000
     89     -16.9428      2.00000
     90     -16.9354      2.00000
     91     -16.9071      2.00000
     92     -16.9012      2.00000
     93     -16.8916      2.00000
     94     -16.8856      2.00000
     95     -16.8817      2.00000
     96     -16.8769      2.00000
     97     -16.8644      2.00000
     98     -16.8479      2.00000
     99     -16.8342      2.00000
    100     -16.8275      2.00000
    101     -16.8218      2.00000
    102     -16.8204      2.00000
    103     -16.8172      2.00000
    104     -16.7893      2.00000
    105     -16.7759      2.00000
    106     -16.7700      2.00000
    107     -16.7645      2.00000
    108     -16.7599      2.00000
    109     -16.7555      2.00000
    110     -16.7323      2.00000
    111     -16.7239      2.00000
    112     -16.7071      2.00000
    113     -16.6943      2.00000
    114     -16.6899      2.00000
    115     -16.6877      2.00000
    116     -16.6777      2.00000
    117     -16.6724      2.00000
    118     -16.6670      2.00000
    119     -16.6635      2.00000
    120     -16.6553      2.00000
    121     -16.6382      2.00000
    122     -16.6311      2.00000
    123     -16.6022      2.00000
    124     -16.5975      2.00000
    125     -16.5739      2.00000
    126     -16.5651      2.00000
    127     -16.5578      2.00000
    128     -16.5553      2.00000
    129     -16.5502      2.00000
    130     -16.5411      2.00000
    131     -16.5391      2.00000
    132     -16.4639      2.00000
    133     -16.4592      2.00000
    134     -16.4440      2.00000
    135     -16.4309      2.00000
    136     -16.4270      2.00000
    137     -16.3996      2.00000
    138     -16.3464      2.00000
    139     -16.3418      2.00000
    140     -15.8502      2.00000
    141     -15.7454      2.00000
    142     -15.7345      2.00000
    143     -15.7062      2.00000
    144     -15.5879      2.00000
    145     -15.5460      2.00000
    146     -15.5214      2.00000
    147     -15.4739      2.00000
    148     -15.4212      2.00000
    149     -15.4063      2.00000
    150     -15.3830      2.00000
    151     -15.3732      2.00000
    152     -15.3660      2.00000
    153     -15.3541      2.00000
    154     -15.3523      2.00000
    155     -15.3046      2.00000
    156     -15.2723      2.00000
    157     -15.2663      2.00000
    158     -15.2268      2.00000
    159     -15.2204      2.00000
    160     -15.2079      2.00000
    161     -15.2014      2.00000
    162     -15.1927      2.00000
    163     -15.1813      2.00000
    164     -15.1793      2.00000
    165     -15.1614      2.00000
    166     -15.1546      2.00000
    167     -15.1463      2.00000
    168     -15.1336      2.00000
    169     -15.1264      2.00000
    170     -15.0925      2.00000
    171     -15.0840      2.00000
    172     -15.0701      2.00000
    173     -15.0617      2.00000
    174     -15.0573      2.00000
    175     -15.0244      2.00000
    176     -14.9788      2.00000
    177     -14.9759      2.00000
    178     -14.9690      2.00000
    179     -14.9569      2.00000
    180     -14.9516      2.00000
    181     -14.9458      2.00000
    182     -14.9353      2.00000
    183     -14.9299      2.00000
    184     -14.9288      2.00000
    185     -14.8938      2.00000
    186     -14.8550      2.00000
    187     -14.8520      2.00000
    188     -14.8388      2.00000
    189     -14.8357      2.00000
    190     -14.8301      2.00000
    191     -14.8064      2.00000
    192     -14.7599      2.00000
    193     -14.7549      2.00000
    194     -14.7443      2.00000
    195     -14.7374      2.00000
    196     -14.5667      2.00000
    197     -14.5407      2.00000
    198     -14.4513      2.00000
    199      -6.4952      2.00000
    200      -5.5335      2.00000
    201      -5.2861      2.00000
    202      -5.2247      2.00000
    203      -5.1547      2.00000
    204      -5.1210      2.00000
    205      -4.9763      2.00000
    206      -4.9490      2.00000
    207      -4.9405      2.00000
    208      -4.9234      2.00000
    209      -4.9083      2.00000
    210      -4.8157      2.00000
    211      -4.7370      2.00000
    212      -4.7301      2.00000
    213      -4.6822      2.00000
    214      -4.6722      2.00000
    215      -4.6450      2.00000
    216      -4.5903      2.00000
    217      -4.5888      2.00000
    218      -3.6153      2.00000
    219      -3.3800      2.00000
    220      -3.3259      2.00000
    221      -3.2299      2.00000
    222      -3.1853      2.00000
    223      -3.0915      2.00000
    224      -3.0783      2.00000
    225      -3.0680      2.00000
    226      -3.0425      2.00000
    227      -3.0201      2.00000
    228      -3.0178      2.00000
    229      -2.9787      2.00000
    230      -2.9295      2.00000
    231      -2.9152      2.00000
    232      -2.8917      2.00000
    233      -2.8807      2.00000
    234      -2.8449      2.00000
    235      -2.8369      2.00000
    236      -2.8305      2.00000
    237      -2.8211      2.00000
    238      -2.8149      2.00000
    239      -2.7876      2.00000
    240      -2.7773      2.00000
    241      -2.7576      2.00000
    242      -2.7455      2.00000
    243      -2.7283      2.00000
    244      -2.7111      2.00000
    245      -2.6626      2.00000
    246      -2.6604      2.00000
    247      -2.6393      2.00000
    248      -2.6347      2.00000
    249      -2.6217      2.00000
    250      -2.6129      2.00000
    251      -2.6005      2.00000
    252      -2.5572      2.00000
    253      -2.5478      2.00000
    254      -2.5294      2.00000
    255      -2.5236      2.00000
    256      -2.5213      2.00000
    257      -2.4738      2.00000
    258      -2.4608      2.00000
    259      -2.4435      2.00000
    260      -2.4379      2.00000
    261      -2.3638      2.00000
    262      -2.3553      2.00000
    263      -2.3511      2.00000
    264      -2.3446      2.00000
    265      -2.3333      2.00000
    266      -2.3216      2.00000
    267      -2.2965      2.00000
    268      -2.2946      2.00000
    269      -2.2908      2.00000
    270      -2.2128      2.00000
    271      -2.1970      2.00000
    272      -2.1917      2.00000
    273      -2.1678      2.00000
    274      -2.1659      2.00000
    275      -2.0899      2.00000
    276      -1.9352      2.00000
    277      -1.6325      2.00000
    278      -1.4842      2.00000
    279      -1.3517      2.00000
    280      -1.2793      2.00000
    281      -1.1309      2.00000
    282      -1.0742      2.00000
    283      -1.0405      2.00000
    284      -0.9987      2.00000
    285      -0.9421      2.00000
    286      -0.8958      2.00000
    287      -0.8903      2.00000
    288      -0.8631      2.00000
    289      -0.8410      2.00000
    290      -0.8252      2.00000
    291      -0.7881      2.00000
    292      -0.7489      2.00000
    293      -0.7249      2.00000
    294      -0.7105      2.00000
    295      -0.6979      2.00000
    296      -0.6749      2.00000
    297      -0.6335      2.00000
    298      -0.6212      2.00000
    299      -0.6063      2.00000
    300      -0.5986      2.00000
    301      -0.5817      2.00000
    302      -0.5733      2.00000
    303      -0.5385      2.00000
    304      -0.5223      2.00000
    305      -0.5187      2.00000
    306      -0.5137      2.00000
    307      -0.4550      2.00000
    308      -0.4375      2.00000
    309      -0.4273      2.00000
    310      -0.4170      2.00000
    311      -0.4091      2.00000
    312      -0.4017      2.00000
    313      -0.3957      2.00000
    314      -0.3837      2.00000
    315      -0.3771      2.00000
    316      -0.3569      2.00000
    317      -0.3078      2.00000
    318      -0.2919      2.00000
    319      -0.2798      2.00000
    320      -0.2766      2.00000
    321      -0.2512      2.00000
    322      -0.2469      2.00000
    323      -0.2384      2.00000
    324      -0.2354      2.00000
    325      -0.1815      2.00000
    326      -0.1793      2.00000
    327      -0.1651      2.00000
    328      -0.1290      2.00000
    329      -0.1144      2.00000
    330      -0.1101      2.00000
    331      -0.1008      2.00000
    332      -0.0959      2.00000
    333      -0.0874      2.00000
    334      -0.0817      2.00000
    335      -0.0340      2.00000
    336      -0.0112      2.00000
    337       0.0002      2.00000
    338       0.0101      2.00000
    339       0.0924      2.00000
    340       0.1061      2.00000
    341       0.1112      2.00000
    342       0.1236      2.00000
    343       0.1420      2.00000
    344       0.1566      2.00000
    345       0.1967      2.00000
    346       0.2030      2.00000
    347       0.2175      2.00000
    348       0.2257      2.00000
    349       0.2517      2.00000
    350       0.2583      2.00000
    351       0.2663      2.00000
    352       0.2887      2.00000
    353       0.3024      2.00000
    354       0.3165      2.00000
    355       0.3676      2.00000
    356       0.3742      2.00000
    357       0.3987      2.00000
    358       0.4026      2.00000
    359       0.4148      2.00000
    360       0.4291      2.00000
    361       0.4420      2.00000
    362       0.4461      2.00000
    363       0.5160      2.00000
    364       0.5170      2.00000
    365       0.5691      2.00000
    366       0.6472      2.00000
    367       0.6481      2.00000
    368       0.7299      2.00000
    369       0.7762      2.00000
    370       0.8244      2.00000
    371       0.8569      2.00000
    372       0.8813      2.00000
    373       0.8962      2.00000
    374       0.9224      2.00000
    375       0.9553      2.00000
    376       0.9762      2.00000
    377       0.9932      2.00000
    378       1.0167      2.00000
    379       1.0375      2.00000
    380       1.0732      2.00000
    381       1.1021      2.00000
    382       1.1183      2.00000
    383       1.1341      2.00000
    384       1.1455      2.00000
    385       1.1598      2.00000
    386       1.1626      2.00000
    387       1.2130      2.00000
    388       1.2234      2.00000
    389       1.2352      2.00000
    390       1.2453      2.00000
    391       1.2597      2.00000
    392       1.2706      2.00000
    393       1.2784      2.00000
    394       1.2837      2.00000
    395       1.3294      2.00000
    396       1.3386      2.00000
    397       1.3817      2.00000
    398       1.3947      2.00000
    399       1.4219      2.00000
    400       1.4362      2.00000
    401       1.4437      2.00000
    402       1.4565      2.00000
    403       1.4650      2.00000
    404       1.4716      2.00000
    405       1.4788      2.00000
    406       1.4978      2.00000
    407       1.5026      2.00000
    408       1.5392      2.00000
    409       1.5579      2.00000
    410       1.5596      2.00000
    411       1.5775      2.00000
    412       1.5834      2.00000
    413       1.5993      2.00000
    414       1.6081      2.00000
    415       1.6484      2.00000
    416       1.6501      2.00000
    417       1.6625      2.00000
    418       1.6864      2.00000
    419       1.7133      2.00000
    420       1.7424      2.00000
    421       1.7494      2.00000
    422       1.7830      2.00000
    423       1.8045      2.00000
    424       1.8121      2.00000
    425       1.8327      2.00000
    426       1.8783      2.00000
    427       1.9089      2.00000
    428       1.9134      2.00000
    429       1.9216      2.00000
    430       1.9890      2.00000
    431       1.9908      2.00000
    432       2.0096      2.00000
    433       6.8268      0.00000
    434       7.6197      0.00000
    435       7.7414      0.00000
    436       8.0444      0.00000
    437       8.1396      0.00000
    438       8.1853      0.00000
    439       8.2169      0.00000
    440       8.3956      0.00000
    441       8.4625      0.00000
    442       8.5085      0.00000
    443       8.5356      0.00000
    444       8.5543      0.00000
    445       8.5660      0.00000
    446       8.5710      0.00000
    447       8.6091      0.00000
    448       8.6723      0.00000
    449       8.6801      0.00000
    450       8.7094      0.00000
    451       8.7191      0.00000
    452       8.7439      0.00000
    453       8.7637      0.00000
    454       8.7743      0.00000
    455       8.8408      0.00000
    456       8.8507      0.00000
    457       8.8540      0.00000
    458       8.8706      0.00000
    459       8.9063      0.00000
    460       8.9341      0.00000
    461       8.9385      0.00000
    462       8.9520      0.00000
    463       8.9553      0.00000
    464       8.9785      0.00000
    465       8.9855      0.00000
    466       9.0000      0.00000
    467       9.0398      0.00000
    468       9.0729      0.00000
    469       9.1181      0.00000
    470       9.1248      0.00000
    471       9.1454      0.00000
    472       9.1696      0.00000
    473       9.1818      0.00000
    474       9.2057      0.00000
    475       9.2192      0.00000
    476       9.2292      0.00000
    477       9.2651      0.00000
    478       9.2759      0.00000
    479       9.2881      0.00000
    480       9.3022      0.00000
    481       9.3136      0.00000
    482       9.3169      0.00000
    483       9.3369      0.00000
    484       9.3437      0.00000
    485       9.3676      0.00000
    486       9.3873      0.00000
    487       9.4041      0.00000
    488       9.4307      0.00000
    489       9.4427      0.00000
    490       9.4506      0.00000
    491       9.4640      0.00000
    492       9.4769      0.00000
    493       9.4945      0.00000
    494       9.4986      0.00000
    495       9.5133      0.00000
    496       9.5246      0.00000
    497       9.5366      0.00000
    498       9.5524      0.00000
    499       9.5843      0.00000
    500       9.5939      0.00000
    501       9.6011      0.00000
    502       9.6219      0.00000
    503       9.6283      0.00000
    504       9.6481      0.00000
    505       9.6609      0.00000
    506       9.6743      0.00000
    507       9.6777      0.00000
    508       9.6920      0.00000
    509       9.7099      0.00000
    510       9.7290      0.00000
    511       9.7350      0.00000
    512       9.7488      0.00000
    513       9.7641      0.00000
    514       9.7820      0.00000
    515       9.7975      0.00000
    516       9.8098      0.00000
    517       9.8136      0.00000
    518       9.8385      0.00000
    519       9.8569      0.00000
    520       9.8606      0.00000
    521       9.8727      0.00000
    522       9.8922      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4124      2.00000
      2     -36.2755      2.00000
      3     -36.2287      2.00000
      4     -36.1794      2.00000
      5     -36.1614      2.00000
      6     -36.1283      2.00000
      7     -36.1095      2.00000
      8     -35.9559      2.00000
      9     -35.9035      2.00000
     10     -35.8761      2.00000
     11     -35.8523      2.00000
     12     -35.8094      2.00000
     13     -35.7757      2.00000
     14     -35.7593      2.00000
     15     -35.7433      2.00000
     16     -35.7370      2.00000
     17     -35.7233      2.00000
     18     -35.7114      2.00000
     19     -35.6976      2.00000
     20     -35.6868      2.00000
     21     -35.6592      2.00000
     22     -35.5384      2.00000
     23     -35.5372      2.00000
     24     -35.5277      2.00000
     25     -35.5208      2.00000
     26     -35.5008      2.00000
     27     -35.4985      2.00000
     28     -35.4341      2.00000
     29     -35.4319      2.00000
     30     -35.4291      2.00000
     31     -18.8609      2.00000
     32     -18.6904      2.00000
     33     -18.5465      2.00000
     34     -18.3930      2.00000
     35     -18.3722      2.00000
     36     -18.3301      2.00000
     37     -18.3148      2.00000
     38     -18.2529      2.00000
     39     -18.2411      2.00000
     40     -18.1960      2.00000
     41     -18.1126      2.00000
     42     -18.1045      2.00000
     43     -18.0506      2.00000
     44     -18.0362      2.00000
     45     -18.0119      2.00000
     46     -17.9952      2.00000
     47     -17.9805      2.00000
     48     -17.9110      2.00000
     49     -17.8548      2.00000
     50     -17.6698      2.00000
     51     -17.6469      2.00000
     52     -17.5363      2.00000
     53     -17.5237      2.00000
     54     -17.5069      2.00000
     55     -17.4729      2.00000
     56     -17.4528      2.00000
     57     -17.3897      2.00000
     58     -17.3773      2.00000
     59     -17.3424      2.00000
     60     -17.3329      2.00000
     61     -17.3186      2.00000
     62     -17.3045      2.00000
     63     -17.2854      2.00000
     64     -17.2355      2.00000
     65     -17.2185      2.00000
     66     -17.2096      2.00000
     67     -17.2043      2.00000
     68     -17.1938      2.00000
     69     -17.1806      2.00000
     70     -17.1634      2.00000
     71     -17.1575      2.00000
     72     -17.1476      2.00000
     73     -17.1240      2.00000
     74     -17.1122      2.00000
     75     -17.0817      2.00000
     76     -17.0705      2.00000
     77     -17.0604      2.00000
     78     -17.0426      2.00000
     79     -17.0357      2.00000
     80     -17.0254      2.00000
     81     -17.0194      2.00000
     82     -17.0095      2.00000
     83     -16.9982      2.00000
     84     -16.9895      2.00000
     85     -16.9805      2.00000
     86     -16.9664      2.00000
     87     -16.9628      2.00000
     88     -16.9540      2.00000
     89     -16.9427      2.00000
     90     -16.9281      2.00000
     91     -16.9186      2.00000
     92     -16.9140      2.00000
     93     -16.8973      2.00000
     94     -16.8946      2.00000
     95     -16.8841      2.00000
     96     -16.8613      2.00000
     97     -16.8539      2.00000
     98     -16.8470      2.00000
     99     -16.8427      2.00000
    100     -16.8253      2.00000
    101     -16.8197      2.00000
    102     -16.8086      2.00000
    103     -16.8062      2.00000
    104     -16.7918      2.00000
    105     -16.7812      2.00000
    106     -16.7722      2.00000
    107     -16.7619      2.00000
    108     -16.7582      2.00000
    109     -16.7478      2.00000
    110     -16.7431      2.00000
    111     -16.7310      2.00000
    112     -16.7113      2.00000
    113     -16.7083      2.00000
    114     -16.7024      2.00000
    115     -16.6918      2.00000
    116     -16.6911      2.00000
    117     -16.6732      2.00000
    118     -16.6696      2.00000
    119     -16.6499      2.00000
    120     -16.6335      2.00000
    121     -16.6257      2.00000
    122     -16.6206      2.00000
    123     -16.6002      2.00000
    124     -16.5890      2.00000
    125     -16.5814      2.00000
    126     -16.5736      2.00000
    127     -16.5687      2.00000
    128     -16.5551      2.00000
    129     -16.5486      2.00000
    130     -16.5385      2.00000
    131     -16.5312      2.00000
    132     -16.4822      2.00000
    133     -16.4672      2.00000
    134     -16.4353      2.00000
    135     -16.4283      2.00000
    136     -16.4043      2.00000
    137     -16.3978      2.00000
    138     -16.3644      2.00000
    139     -16.3385      2.00000
    140     -15.8409      2.00000
    141     -15.7669      2.00000
    142     -15.7405      2.00000
    143     -15.6621      2.00000
    144     -15.5744      2.00000
    145     -15.5359      2.00000
    146     -15.5124      2.00000
    147     -15.4973      2.00000
    148     -15.4520      2.00000
    149     -15.4057      2.00000
    150     -15.3835      2.00000
    151     -15.3741      2.00000
    152     -15.3589      2.00000
    153     -15.3562      2.00000
    154     -15.3381      2.00000
    155     -15.2989      2.00000
    156     -15.2868      2.00000
    157     -15.2756      2.00000
    158     -15.2417      2.00000
    159     -15.2182      2.00000
    160     -15.2099      2.00000
    161     -15.2023      2.00000
    162     -15.1959      2.00000
    163     -15.1887      2.00000
    164     -15.1826      2.00000
    165     -15.1749      2.00000
    166     -15.1668      2.00000
    167     -15.1521      2.00000
    168     -15.1389      2.00000
    169     -15.1111      2.00000
    170     -15.0954      2.00000
    171     -15.0778      2.00000
    172     -15.0678      2.00000
    173     -15.0498      2.00000
    174     -15.0415      2.00000
    175     -15.0326      2.00000
    176     -15.0100      2.00000
    177     -15.0000      2.00000
    178     -14.9869      2.00000
    179     -14.9786      2.00000
    180     -14.9543      2.00000
    181     -14.9327      2.00000
    182     -14.9196      2.00000
    183     -14.9117      2.00000
    184     -14.8963      2.00000
    185     -14.8831      2.00000
    186     -14.8677      2.00000
    187     -14.8577      2.00000
    188     -14.8475      2.00000
    189     -14.8243      2.00000
    190     -14.8115      2.00000
    191     -14.7942      2.00000
    192     -14.7682      2.00000
    193     -14.7542      2.00000
    194     -14.7324      2.00000
    195     -14.7214      2.00000
    196     -14.5543      2.00000
    197     -14.5313      2.00000
    198     -14.4545      2.00000
    199      -6.5015      2.00000
    200      -5.4352      2.00000
    201      -5.3399      2.00000
    202      -5.2452      2.00000
    203      -5.0843      2.00000
    204      -5.0766      2.00000
    205      -4.9940      2.00000
    206      -4.9767      2.00000
    207      -4.9491      2.00000
    208      -4.9283      2.00000
    209      -4.8835      2.00000
    210      -4.8031      2.00000
    211      -4.7895      2.00000
    212      -4.7463      2.00000
    213      -4.7003      2.00000
    214      -4.6793      2.00000
    215      -4.6649      2.00000
    216      -4.6039      2.00000
    217      -4.5357      2.00000
    218      -3.7420      2.00000
    219      -3.4681      2.00000
    220      -3.3810      2.00000
    221      -3.2607      2.00000
    222      -3.2019      2.00000
    223      -3.1486      2.00000
    224      -3.1271      2.00000
    225      -3.1060      2.00000
    226      -3.0918      2.00000
    227      -3.0564      2.00000
    228      -3.0147      2.00000
    229      -2.9964      2.00000
    230      -2.9609      2.00000
    231      -2.9552      2.00000
    232      -2.9408      2.00000
    233      -2.9343      2.00000
    234      -2.9022      2.00000
    235      -2.8542      2.00000
    236      -2.8363      2.00000
    237      -2.7951      2.00000
    238      -2.7724      2.00000
    239      -2.7715      2.00000
    240      -2.7422      2.00000
    241      -2.7301      2.00000
    242      -2.7213      2.00000
    243      -2.7122      2.00000
    244      -2.6995      2.00000
    245      -2.6896      2.00000
    246      -2.6709      2.00000
    247      -2.6512      2.00000
    248      -2.6328      2.00000
    249      -2.6187      2.00000
    250      -2.5936      2.00000
    251      -2.5849      2.00000
    252      -2.5800      2.00000
    253      -2.5665      2.00000
    254      -2.5330      2.00000
    255      -2.5129      2.00000
    256      -2.4885      2.00000
    257      -2.4813      2.00000
    258      -2.4442      2.00000
    259      -2.4160      2.00000
    260      -2.3959      2.00000
    261      -2.3857      2.00000
    262      -2.3729      2.00000
    263      -2.3435      2.00000
    264      -2.3351      2.00000
    265      -2.2899      2.00000
    266      -2.2792      2.00000
    267      -2.2547      2.00000
    268      -2.2197      2.00000
    269      -2.2026      2.00000
    270      -2.1908      2.00000
    271      -2.1774      2.00000
    272      -2.1489      2.00000
    273      -2.1208      2.00000
    274      -2.0840      2.00000
    275      -2.0248      2.00000
    276      -1.9369      2.00000
    277      -1.6249      2.00000
    278      -1.5184      2.00000
    279      -1.2160      2.00000
    280      -1.1347      2.00000
    281      -1.0864      2.00000
    282      -1.0501      2.00000
    283      -1.0024      2.00000
    284      -0.9904      2.00000
    285      -0.9609      2.00000
    286      -0.8639      2.00000
    287      -0.8501      2.00000
    288      -0.8395      2.00000
    289      -0.8063      2.00000
    290      -0.7818      2.00000
    291      -0.7701      2.00000
    292      -0.7390      2.00000
    293      -0.7310      2.00000
    294      -0.7168      2.00000
    295      -0.6915      2.00000
    296      -0.6819      2.00000
    297      -0.6713      2.00000
    298      -0.6403      2.00000
    299      -0.6190      2.00000
    300      -0.6086      2.00000
    301      -0.5875      2.00000
    302      -0.5576      2.00000
    303      -0.5528      2.00000
    304      -0.5450      2.00000
    305      -0.5302      2.00000
    306      -0.4917      2.00000
    307      -0.4635      2.00000
    308      -0.4616      2.00000
    309      -0.4442      2.00000
    310      -0.4257      2.00000
    311      -0.4015      2.00000
    312      -0.3786      2.00000
    313      -0.3683      2.00000
    314      -0.3655      2.00000
    315      -0.3456      2.00000
    316      -0.3343      2.00000
    317      -0.3048      2.00000
    318      -0.3023      2.00000
    319      -0.2905      2.00000
    320      -0.2837      2.00000
    321      -0.2612      2.00000
    322      -0.2357      2.00000
    323      -0.2299      2.00000
    324      -0.2241      2.00000
    325      -0.2177      2.00000
    326      -0.1969      2.00000
    327      -0.1809      2.00000
    328      -0.1644      2.00000
    329      -0.1547      2.00000
    330      -0.1357      2.00000
    331      -0.1189      2.00000
    332      -0.1183      2.00000
    333      -0.0815      2.00000
    334      -0.0726      2.00000
    335      -0.0514      2.00000
    336      -0.0210      2.00000
    337       0.0041      2.00000
    338       0.0115      2.00000
    339       0.0307      2.00000
    340       0.0430      2.00000
    341       0.0632      2.00000
    342       0.0801      2.00000
    343       0.0855      2.00000
    344       0.1197      2.00000
    345       0.1507      2.00000
    346       0.1737      2.00000
    347       0.2052      2.00000
    348       0.2150      2.00000
    349       0.2299      2.00000
    350       0.2352      2.00000
    351       0.2593      2.00000
    352       0.2792      2.00000
    353       0.3056      2.00000
    354       0.3315      2.00000
    355       0.3454      2.00000
    356       0.3786      2.00000
    357       0.4116      2.00000
    358       0.4218      2.00000
    359       0.4620      2.00000
    360       0.4743      2.00000
    361       0.4870      2.00000
    362       0.5314      2.00000
    363       0.5471      2.00000
    364       0.5578      2.00000
    365       0.6525      2.00000
    366       0.6773      2.00000
    367       0.6840      2.00000
    368       0.7020      2.00000
    369       0.7190      2.00000
    370       0.7578      2.00000
    371       0.8321      2.00000
    372       0.8598      2.00000
    373       0.9113      2.00000
    374       0.9273      2.00000
    375       0.9761      2.00000
    376       1.0069      2.00000
    377       1.0323      2.00000
    378       1.0511      2.00000
    379       1.0613      2.00000
    380       1.0912      2.00000
    381       1.1042      2.00000
    382       1.1165      2.00000
    383       1.1598      2.00000
    384       1.1648      2.00000
    385       1.1936      2.00000
    386       1.2021      2.00000
    387       1.2222      2.00000
    388       1.2413      2.00000
    389       1.2538      2.00000
    390       1.2636      2.00000
    391       1.2732      2.00000
    392       1.2876      2.00000
    393       1.2896      2.00000
    394       1.3219      2.00000
    395       1.3369      2.00000
    396       1.3481      2.00000
    397       1.3683      2.00000
    398       1.3803      2.00000
    399       1.4003      2.00000
    400       1.4036      2.00000
    401       1.4163      2.00000
    402       1.4344      2.00000
    403       1.4456      2.00000
    404       1.4694      2.00000
    405       1.4729      2.00000
    406       1.4822      2.00000
    407       1.4970      2.00000
    408       1.5097      2.00000
    409       1.5143      2.00000
    410       1.5451      2.00000
    411       1.5514      2.00000
    412       1.5696      2.00000
    413       1.5995      2.00000
    414       1.6095      2.00000
    415       1.6138      2.00000
    416       1.6266      2.00000
    417       1.6463      2.00000
    418       1.6508      2.00000
    419       1.6953      2.00000
    420       1.6971      2.00000
    421       1.7142      2.00000
    422       1.7444      2.00000
    423       1.7659      2.00000
    424       1.7836      2.00000
    425       1.7981      2.00000
    426       1.8199      2.00000
    427       1.8319      2.00000
    428       1.8751      2.00000
    429       1.9323      2.00000
    430       1.9657      2.00000
    431       1.9900      2.00000
    432       2.0446      2.00000
    433       7.2596      0.00000
    434       7.9393      0.00000
    435       8.0076      0.00000
    436       8.0745      0.00000
    437       8.0769      0.00000
    438       8.1607      0.00000
    439       8.2310      0.00000
    440       8.3584      0.00000
    441       8.4016      0.00000
    442       8.4432      0.00000
    443       8.4691      0.00000
    444       8.5189      0.00000
    445       8.5694      0.00000
    446       8.5989      0.00000
    447       8.6138      0.00000
    448       8.6265      0.00000
    449       8.6570      0.00000
    450       8.6740      0.00000
    451       8.7152      0.00000
    452       8.7405      0.00000
    453       8.7742      0.00000
    454       8.8000      0.00000
    455       8.8202      0.00000
    456       8.8281      0.00000
    457       8.8644      0.00000
    458       8.8846      0.00000
    459       8.9062      0.00000
    460       8.9141      0.00000
    461       8.9486      0.00000
    462       8.9832      0.00000
    463       8.9998      0.00000
    464       9.0073      0.00000
    465       9.0275      0.00000
    466       9.0422      0.00000
    467       9.0752      0.00000
    468       9.0918      0.00000
    469       9.1050      0.00000
    470       9.1226      0.00000
    471       9.1475      0.00000
    472       9.1621      0.00000
    473       9.1826      0.00000
    474       9.2041      0.00000
    475       9.2121      0.00000
    476       9.2246      0.00000
    477       9.2321      0.00000
    478       9.2579      0.00000
    479       9.2605      0.00000
    480       9.2713      0.00000
    481       9.3031      0.00000
    482       9.3137      0.00000
    483       9.3268      0.00000
    484       9.3381      0.00000
    485       9.3635      0.00000
    486       9.3777      0.00000
    487       9.3956      0.00000
    488       9.4041      0.00000
    489       9.4137      0.00000
    490       9.4152      0.00000
    491       9.4367      0.00000
    492       9.4420      0.00000
    493       9.4622      0.00000
    494       9.4719      0.00000
    495       9.5058      0.00000
    496       9.5130      0.00000
    497       9.5274      0.00000
    498       9.5382      0.00000
    499       9.5526      0.00000
    500       9.5707      0.00000
    501       9.5760      0.00000
    502       9.6002      0.00000
    503       9.6045      0.00000
    504       9.6171      0.00000
    505       9.6219      0.00000
    506       9.6378      0.00000
    507       9.6458      0.00000
    508       9.6600      0.00000
    509       9.6737      0.00000
    510       9.6874      0.00000
    511       9.7020      0.00000
    512       9.7072      0.00000
    513       9.7117      0.00000
    514       9.7338      0.00000
    515       9.7688      0.00000
    516       9.7866      0.00000
    517       9.8055      0.00000
    518       9.8165      0.00000
    519       9.8371      0.00000
    520       9.8523      0.00000
    521       9.8526      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4124      2.00000
      2     -36.2755      2.00000
      3     -36.2287      2.00000
      4     -36.1794      2.00000
      5     -36.1614      2.00000
      6     -36.1283      2.00000
      7     -36.1095      2.00000
      8     -35.9559      2.00000
      9     -35.9035      2.00000
     10     -35.8761      2.00000
     11     -35.8523      2.00000
     12     -35.8094      2.00000
     13     -35.7757      2.00000
     14     -35.7593      2.00000
     15     -35.7433      2.00000
     16     -35.7370      2.00000
     17     -35.7233      2.00000
     18     -35.7114      2.00000
     19     -35.6976      2.00000
     20     -35.6868      2.00000
     21     -35.6592      2.00000
     22     -35.5384      2.00000
     23     -35.5372      2.00000
     24     -35.5277      2.00000
     25     -35.5208      2.00000
     26     -35.5008      2.00000
     27     -35.4985      2.00000
     28     -35.4341      2.00000
     29     -35.4319      2.00000
     30     -35.4291      2.00000
     31     -18.8646      2.00000
     32     -18.6551      2.00000
     33     -18.5895      2.00000
     34     -18.3848      2.00000
     35     -18.3729      2.00000
     36     -18.3289      2.00000
     37     -18.3113      2.00000
     38     -18.2617      2.00000
     39     -18.2277      2.00000
     40     -18.2058      2.00000
     41     -18.1185      2.00000
     42     -18.1041      2.00000
     43     -18.0434      2.00000
     44     -18.0294      2.00000
     45     -18.0166      2.00000
     46     -17.9932      2.00000
     47     -17.9849      2.00000
     48     -17.9191      2.00000
     49     -17.8513      2.00000
     50     -17.6511      2.00000
     51     -17.6254      2.00000
     52     -17.5749      2.00000
     53     -17.5238      2.00000
     54     -17.4830      2.00000
     55     -17.4600      2.00000
     56     -17.4373      2.00000
     57     -17.4223      2.00000
     58     -17.3929      2.00000
     59     -17.3602      2.00000
     60     -17.3364      2.00000
     61     -17.3184      2.00000
     62     -17.2987      2.00000
     63     -17.2682      2.00000
     64     -17.2275      2.00000
     65     -17.2229      2.00000
     66     -17.2186      2.00000
     67     -17.2123      2.00000
     68     -17.1951      2.00000
     69     -17.1859      2.00000
     70     -17.1717      2.00000
     71     -17.1656      2.00000
     72     -17.1331      2.00000
     73     -17.1191      2.00000
     74     -17.1028      2.00000
     75     -17.0807      2.00000
     76     -17.0659      2.00000
     77     -17.0563      2.00000
     78     -17.0443      2.00000
     79     -17.0314      2.00000
     80     -17.0274      2.00000
     81     -17.0128      2.00000
     82     -17.0085      2.00000
     83     -17.0007      2.00000
     84     -16.9884      2.00000
     85     -16.9750      2.00000
     86     -16.9694      2.00000
     87     -16.9643      2.00000
     88     -16.9616      2.00000
     89     -16.9513      2.00000
     90     -16.9373      2.00000
     91     -16.9204      2.00000
     92     -16.9137      2.00000
     93     -16.8912      2.00000
     94     -16.8866      2.00000
     95     -16.8764      2.00000
     96     -16.8659      2.00000
     97     -16.8536      2.00000
     98     -16.8441      2.00000
     99     -16.8426      2.00000
    100     -16.8263      2.00000
    101     -16.8219      2.00000
    102     -16.8122      2.00000
    103     -16.7923      2.00000
    104     -16.7892      2.00000
    105     -16.7878      2.00000
    106     -16.7765      2.00000
    107     -16.7675      2.00000
    108     -16.7568      2.00000
    109     -16.7490      2.00000
    110     -16.7409      2.00000
    111     -16.7353      2.00000
    112     -16.7232      2.00000
    113     -16.7109      2.00000
    114     -16.6974      2.00000
    115     -16.6950      2.00000
    116     -16.6880      2.00000
    117     -16.6791      2.00000
    118     -16.6611      2.00000
    119     -16.6463      2.00000
    120     -16.6355      2.00000
    121     -16.6251      2.00000
    122     -16.6163      2.00000
    123     -16.5964      2.00000
    124     -16.5930      2.00000
    125     -16.5778      2.00000
    126     -16.5691      2.00000
    127     -16.5661      2.00000
    128     -16.5537      2.00000
    129     -16.5472      2.00000
    130     -16.5396      2.00000
    131     -16.5294      2.00000
    132     -16.4902      2.00000
    133     -16.4671      2.00000
    134     -16.4360      2.00000
    135     -16.4302      2.00000
    136     -16.4008      2.00000
    137     -16.3977      2.00000
    138     -16.3656      2.00000
    139     -16.3371      2.00000
    140     -15.8355      2.00000
    141     -15.7506      2.00000
    142     -15.7318      2.00000
    143     -15.6794      2.00000
    144     -15.5862      2.00000
    145     -15.5447      2.00000
    146     -15.5261      2.00000
    147     -15.4985      2.00000
    148     -15.4291      2.00000
    149     -15.4051      2.00000
    150     -15.3924      2.00000
    151     -15.3796      2.00000
    152     -15.3716      2.00000
    153     -15.3444      2.00000
    154     -15.3250      2.00000
    155     -15.3160      2.00000
    156     -15.2855      2.00000
    157     -15.2651      2.00000
    158     -15.2391      2.00000
    159     -15.2224      2.00000
    160     -15.2138      2.00000
    161     -15.1978      2.00000
    162     -15.1944      2.00000
    163     -15.1835      2.00000
    164     -15.1803      2.00000
    165     -15.1724      2.00000
    166     -15.1679      2.00000
    167     -15.1620      2.00000
    168     -15.1375      2.00000
    169     -15.1122      2.00000
    170     -15.0974      2.00000
    171     -15.0782      2.00000
    172     -15.0678      2.00000
    173     -15.0478      2.00000
    174     -15.0427      2.00000
    175     -15.0263      2.00000
    176     -15.0056      2.00000
    177     -14.9997      2.00000
    178     -14.9907      2.00000
    179     -14.9753      2.00000
    180     -14.9562      2.00000
    181     -14.9336      2.00000
    182     -14.9217      2.00000
    183     -14.9093      2.00000
    184     -14.8942      2.00000
    185     -14.8897      2.00000
    186     -14.8678      2.00000
    187     -14.8567      2.00000
    188     -14.8417      2.00000
    189     -14.8278      2.00000
    190     -14.8137      2.00000
    191     -14.7909      2.00000
    192     -14.7649      2.00000
    193     -14.7583      2.00000
    194     -14.7323      2.00000
    195     -14.7219      2.00000
    196     -14.5547      2.00000
    197     -14.5312      2.00000
    198     -14.4545      2.00000
    199      -6.4999      2.00000
    200      -5.4264      2.00000
    201      -5.3124      2.00000
    202      -5.2959      2.00000
    203      -5.0867      2.00000
    204      -5.0727      2.00000
    205      -4.9868      2.00000
    206      -4.9599      2.00000
    207      -4.9553      2.00000
    208      -4.9315      2.00000
    209      -4.8814      2.00000
    210      -4.8000      2.00000
    211      -4.7904      2.00000
    212      -4.7496      2.00000
    213      -4.7023      2.00000
    214      -4.6758      2.00000
    215      -4.6658      2.00000
    216      -4.6052      2.00000
    217      -4.5364      2.00000
    218      -3.6790      2.00000
    219      -3.4931      2.00000
    220      -3.3973      2.00000
    221      -3.2712      2.00000
    222      -3.2456      2.00000
    223      -3.1868      2.00000
    224      -3.1386      2.00000
    225      -3.0894      2.00000
    226      -3.0701      2.00000
    227      -3.0439      2.00000
    228      -3.0070      2.00000
    229      -2.9818      2.00000
    230      -2.9760      2.00000
    231      -2.9635      2.00000
    232      -2.9567      2.00000
    233      -2.9154      2.00000
    234      -2.9001      2.00000
    235      -2.8607      2.00000
    236      -2.8260      2.00000
    237      -2.8021      2.00000
    238      -2.7918      2.00000
    239      -2.7683      2.00000
    240      -2.7349      2.00000
    241      -2.7256      2.00000
    242      -2.7209      2.00000
    243      -2.7144      2.00000
    244      -2.7010      2.00000
    245      -2.6920      2.00000
    246      -2.6844      2.00000
    247      -2.6491      2.00000
    248      -2.6321      2.00000
    249      -2.6183      2.00000
    250      -2.5908      2.00000
    251      -2.5805      2.00000
    252      -2.5647      2.00000
    253      -2.5546      2.00000
    254      -2.5374      2.00000
    255      -2.5130      2.00000
    256      -2.4945      2.00000
    257      -2.4750      2.00000
    258      -2.4443      2.00000
    259      -2.4191      2.00000
    260      -2.3869      2.00000
    261      -2.3835      2.00000
    262      -2.3731      2.00000
    263      -2.3412      2.00000
    264      -2.3301      2.00000
    265      -2.3055      2.00000
    266      -2.2825      2.00000
    267      -2.2482      2.00000
    268      -2.2182      2.00000
    269      -2.2016      2.00000
    270      -2.1835      2.00000
    271      -2.1751      2.00000
    272      -2.1445      2.00000
    273      -2.1231      2.00000
    274      -2.0866      2.00000
    275      -2.0226      2.00000
    276      -1.9384      2.00000
    277      -1.6249      2.00000
    278      -1.4751      2.00000
    279      -1.2190      2.00000
    280      -1.1599      2.00000
    281      -1.0965      2.00000
    282      -1.0724      2.00000
    283      -0.9945      2.00000
    284      -0.9851      2.00000
    285      -0.9516      2.00000
    286      -0.8775      2.00000
    287      -0.8523      2.00000
    288      -0.8396      2.00000
    289      -0.8002      2.00000
    290      -0.7889      2.00000
    291      -0.7636      2.00000
    292      -0.7411      2.00000
    293      -0.7339      2.00000
    294      -0.7249      2.00000
    295      -0.6878      2.00000
    296      -0.6732      2.00000
    297      -0.6568      2.00000
    298      -0.6448      2.00000
    299      -0.6305      2.00000
    300      -0.6200      2.00000
    301      -0.5954      2.00000
    302      -0.5609      2.00000
    303      -0.5487      2.00000
    304      -0.5439      2.00000
    305      -0.5351      2.00000
    306      -0.4921      2.00000
    307      -0.4769      2.00000
    308      -0.4529      2.00000
    309      -0.4491      2.00000
    310      -0.4221      2.00000
    311      -0.3910      2.00000
    312      -0.3882      2.00000
    313      -0.3818      2.00000
    314      -0.3624      2.00000
    315      -0.3377      2.00000
    316      -0.3226      2.00000
    317      -0.3066      2.00000
    318      -0.3000      2.00000
    319      -0.2851      2.00000
    320      -0.2760      2.00000
    321      -0.2662      2.00000
    322      -0.2433      2.00000
    323      -0.2339      2.00000
    324      -0.2259      2.00000
    325      -0.2111      2.00000
    326      -0.2056      2.00000
    327      -0.1792      2.00000
    328      -0.1567      2.00000
    329      -0.1526      2.00000
    330      -0.1410      2.00000
    331      -0.1162      2.00000
    332      -0.1117      2.00000
    333      -0.0820      2.00000
    334      -0.0683      2.00000
    335      -0.0391      2.00000
    336      -0.0139      2.00000
    337      -0.0046      2.00000
    338       0.0142      2.00000
    339       0.0230      2.00000
    340       0.0479      2.00000
    341       0.0650      2.00000
    342       0.0728      2.00000
    343       0.0762      2.00000
    344       0.1378      2.00000
    345       0.1561      2.00000
    346       0.1616      2.00000
    347       0.2018      2.00000
    348       0.2097      2.00000
    349       0.2294      2.00000
    350       0.2451      2.00000
    351       0.2537      2.00000
    352       0.2779      2.00000
    353       0.3090      2.00000
    354       0.3342      2.00000
    355       0.3399      2.00000
    356       0.3846      2.00000
    357       0.4066      2.00000
    358       0.4303      2.00000
    359       0.4482      2.00000
    360       0.4803      2.00000
    361       0.4902      2.00000
    362       0.5177      2.00000
    363       0.5501      2.00000
    364       0.5592      2.00000
    365       0.6488      2.00000
    366       0.6804      2.00000
    367       0.6954      2.00000
    368       0.7117      2.00000
    369       0.7238      2.00000
    370       0.7600      2.00000
    371       0.8442      2.00000
    372       0.8662      2.00000
    373       0.9116      2.00000
    374       0.9467      2.00000
    375       0.9620      2.00000
    376       1.0030      2.00000
    377       1.0195      2.00000
    378       1.0435      2.00000
    379       1.0615      2.00000
    380       1.0927      2.00000
    381       1.1074      2.00000
    382       1.1295      2.00000
    383       1.1493      2.00000
    384       1.1518      2.00000
    385       1.1763      2.00000
    386       1.2135      2.00000
    387       1.2248      2.00000
    388       1.2445      2.00000
    389       1.2492      2.00000
    390       1.2592      2.00000
    391       1.2673      2.00000
    392       1.2881      2.00000
    393       1.3038      2.00000
    394       1.3296      2.00000
    395       1.3346      2.00000
    396       1.3457      2.00000
    397       1.3752      2.00000
    398       1.3814      2.00000
    399       1.3923      2.00000
    400       1.4109      2.00000
    401       1.4167      2.00000
    402       1.4339      2.00000
    403       1.4429      2.00000
    404       1.4540      2.00000
    405       1.4687      2.00000
    406       1.4834      2.00000
    407       1.4938      2.00000
    408       1.5057      2.00000
    409       1.5191      2.00000
    410       1.5335      2.00000
    411       1.5550      2.00000
    412       1.5795      2.00000
    413       1.5893      2.00000
    414       1.6119      2.00000
    415       1.6200      2.00000
    416       1.6268      2.00000
    417       1.6430      2.00000
    418       1.6655      2.00000
    419       1.6865      2.00000
    420       1.7049      2.00000
    421       1.7211      2.00000
    422       1.7461      2.00000
    423       1.7595      2.00000
    424       1.7862      2.00000
    425       1.8036      2.00000
    426       1.8198      2.00000
    427       1.8318      2.00000
    428       1.8754      2.00000
    429       1.9305      2.00000
    430       1.9666      2.00000
    431       1.9897      2.00000
    432       2.0431      2.00000
    433       7.2680      0.00000
    434       7.8739      0.00000
    435       8.0178      0.00000
    436       8.0911      0.00000
    437       8.1025      0.00000
    438       8.1326      0.00000
    439       8.2842      0.00000
    440       8.3790      0.00000
    441       8.3813      0.00000
    442       8.4413      0.00000
    443       8.4686      0.00000
    444       8.5062      0.00000
    445       8.5318      0.00000
    446       8.5802      0.00000
    447       8.6289      0.00000
    448       8.6477      0.00000
    449       8.6745      0.00000
    450       8.7074      0.00000
    451       8.7459      0.00000
    452       8.7486      0.00000
    453       8.7562      0.00000
    454       8.7875      0.00000
    455       8.8223      0.00000
    456       8.8423      0.00000
    457       8.8795      0.00000
    458       8.8941      0.00000
    459       8.9121      0.00000
    460       8.9257      0.00000
    461       8.9407      0.00000
    462       8.9462      0.00000
    463       8.9862      0.00000
    464       9.0098      0.00000
    465       9.0351      0.00000
    466       9.0383      0.00000
    467       9.0622      0.00000
    468       9.0830      0.00000
    469       9.1056      0.00000
    470       9.1152      0.00000
    471       9.1363      0.00000
    472       9.1469      0.00000
    473       9.1657      0.00000
    474       9.1787      0.00000
    475       9.1943      0.00000
    476       9.2178      0.00000
    477       9.2263      0.00000
    478       9.2445      0.00000
    479       9.2704      0.00000
    480       9.2855      0.00000
    481       9.2980      0.00000
    482       9.3109      0.00000
    483       9.3272      0.00000
    484       9.3418      0.00000
    485       9.3609      0.00000
    486       9.3655      0.00000
    487       9.3774      0.00000
    488       9.3807      0.00000
    489       9.4043      0.00000
    490       9.4229      0.00000
    491       9.4391      0.00000
    492       9.4524      0.00000
    493       9.4555      0.00000
    494       9.4924      0.00000
    495       9.5082      0.00000
    496       9.5175      0.00000
    497       9.5303      0.00000
    498       9.5525      0.00000
    499       9.5561      0.00000
    500       9.5619      0.00000
    501       9.5776      0.00000
    502       9.5946      0.00000
    503       9.5980      0.00000
    504       9.6075      0.00000
    505       9.6262      0.00000
    506       9.6347      0.00000
    507       9.6426      0.00000
    508       9.6526      0.00000
    509       9.6742      0.00000
    510       9.6906      0.00000
    511       9.6977      0.00000
    512       9.7170      0.00000
    513       9.7203      0.00000
    514       9.7434      0.00000
    515       9.7545      0.00000
    516       9.7672      0.00000
    517       9.8120      0.00000
    518       9.8280      0.00000
    519       9.8447      0.00000
    520       9.8563      0.00000
    521       9.8626      0.00000
    522       9.8831      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4124      2.00000
      2     -36.2755      2.00000
      3     -36.2287      2.00000
      4     -36.1794      2.00000
      5     -36.1614      2.00000
      6     -36.1283      2.00000
      7     -36.1095      2.00000
      8     -35.9559      2.00000
      9     -35.9035      2.00000
     10     -35.8761      2.00000
     11     -35.8523      2.00000
     12     -35.8094      2.00000
     13     -35.7757      2.00000
     14     -35.7593      2.00000
     15     -35.7433      2.00000
     16     -35.7370      2.00000
     17     -35.7233      2.00000
     18     -35.7114      2.00000
     19     -35.6976      2.00000
     20     -35.6868      2.00000
     21     -35.6592      2.00000
     22     -35.5384      2.00000
     23     -35.5372      2.00000
     24     -35.5277      2.00000
     25     -35.5208      2.00000
     26     -35.5008      2.00000
     27     -35.4985      2.00000
     28     -35.4341      2.00000
     29     -35.4319      2.00000
     30     -35.4291      2.00000
     31     -18.8464      2.00000
     32     -18.6563      2.00000
     33     -18.6059      2.00000
     34     -18.3921      2.00000
     35     -18.3778      2.00000
     36     -18.3383      2.00000
     37     -18.2904      2.00000
     38     -18.2728      2.00000
     39     -18.2334      2.00000
     40     -18.2072      2.00000
     41     -18.1166      2.00000
     42     -18.1017      2.00000
     43     -18.0398      2.00000
     44     -18.0371      2.00000
     45     -18.0199      2.00000
     46     -18.0005      2.00000
     47     -17.9802      2.00000
     48     -17.9114      2.00000
     49     -17.8524      2.00000
     50     -17.6722      2.00000
     51     -17.5760      2.00000
     52     -17.5524      2.00000
     53     -17.5255      2.00000
     54     -17.5126      2.00000
     55     -17.4761      2.00000
     56     -17.4154      2.00000
     57     -17.4001      2.00000
     58     -17.3788      2.00000
     59     -17.3524      2.00000
     60     -17.3374      2.00000
     61     -17.3248      2.00000
     62     -17.3114      2.00000
     63     -17.2886      2.00000
     64     -17.2386      2.00000
     65     -17.2170      2.00000
     66     -17.2138      2.00000
     67     -17.2092      2.00000
     68     -17.1915      2.00000
     69     -17.1772      2.00000
     70     -17.1764      2.00000
     71     -17.1642      2.00000
     72     -17.1381      2.00000
     73     -17.1282      2.00000
     74     -17.1129      2.00000
     75     -17.0865      2.00000
     76     -17.0753      2.00000
     77     -17.0624      2.00000
     78     -17.0431      2.00000
     79     -17.0335      2.00000
     80     -17.0220      2.00000
     81     -17.0150      2.00000
     82     -17.0088      2.00000
     83     -16.9982      2.00000
     84     -16.9822      2.00000
     85     -16.9729      2.00000
     86     -16.9665      2.00000
     87     -16.9551      2.00000
     88     -16.9517      2.00000
     89     -16.9479      2.00000
     90     -16.9320      2.00000
     91     -16.9231      2.00000
     92     -16.9165      2.00000
     93     -16.9005      2.00000
     94     -16.8954      2.00000
     95     -16.8846      2.00000
     96     -16.8660      2.00000
     97     -16.8607      2.00000
     98     -16.8492      2.00000
     99     -16.8365      2.00000
    100     -16.8276      2.00000
    101     -16.8210      2.00000
    102     -16.8048      2.00000
    103     -16.7925      2.00000
    104     -16.7850      2.00000
    105     -16.7797      2.00000
    106     -16.7758      2.00000
    107     -16.7675      2.00000
    108     -16.7645      2.00000
    109     -16.7440      2.00000
    110     -16.7365      2.00000
    111     -16.7289      2.00000
    112     -16.7194      2.00000
    113     -16.7097      2.00000
    114     -16.6988      2.00000
    115     -16.6978      2.00000
    116     -16.6811      2.00000
    117     -16.6749      2.00000
    118     -16.6714      2.00000
    119     -16.6499      2.00000
    120     -16.6409      2.00000
    121     -16.6223      2.00000
    122     -16.6162      2.00000
    123     -16.5987      2.00000
    124     -16.5919      2.00000
    125     -16.5840      2.00000
    126     -16.5709      2.00000
    127     -16.5656      2.00000
    128     -16.5524      2.00000
    129     -16.5448      2.00000
    130     -16.5417      2.00000
    131     -16.5324      2.00000
    132     -16.4854      2.00000
    133     -16.4677      2.00000
    134     -16.4321      2.00000
    135     -16.4306      2.00000
    136     -16.4007      2.00000
    137     -16.3995      2.00000
    138     -16.3664      2.00000
    139     -16.3365      2.00000
    140     -15.8557      2.00000
    141     -15.7372      2.00000
    142     -15.7256      2.00000
    143     -15.6710      2.00000
    144     -15.5875      2.00000
    145     -15.5456      2.00000
    146     -15.5313      2.00000
    147     -15.4796      2.00000
    148     -15.4483      2.00000
    149     -15.4066      2.00000
    150     -15.4012      2.00000
    151     -15.3737      2.00000
    152     -15.3517      2.00000
    153     -15.3397      2.00000
    154     -15.3291      2.00000
    155     -15.3198      2.00000
    156     -15.2889      2.00000
    157     -15.2732      2.00000
    158     -15.2387      2.00000
    159     -15.2202      2.00000
    160     -15.2081      2.00000
    161     -15.2048      2.00000
    162     -15.1951      2.00000
    163     -15.1917      2.00000
    164     -15.1763      2.00000
    165     -15.1725      2.00000
    166     -15.1693      2.00000
    167     -15.1641      2.00000
    168     -15.1322      2.00000
    169     -15.1101      2.00000
    170     -15.0935      2.00000
    171     -15.0817      2.00000
    172     -15.0713      2.00000
    173     -15.0481      2.00000
    174     -15.0431      2.00000
    175     -15.0255      2.00000
    176     -15.0098      2.00000
    177     -14.9985      2.00000
    178     -14.9845      2.00000
    179     -14.9790      2.00000
    180     -14.9564      2.00000
    181     -14.9337      2.00000
    182     -14.9190      2.00000
    183     -14.9130      2.00000
    184     -14.8910      2.00000
    185     -14.8886      2.00000
    186     -14.8653      2.00000
    187     -14.8591      2.00000
    188     -14.8458      2.00000
    189     -14.8235      2.00000
    190     -14.8151      2.00000
    191     -14.7930      2.00000
    192     -14.7674      2.00000
    193     -14.7561      2.00000
    194     -14.7321      2.00000
    195     -14.7233      2.00000
    196     -14.5540      2.00000
    197     -14.5306      2.00000
    198     -14.4549      2.00000
    199      -6.4958      2.00000
    200      -5.4330      2.00000
    201      -5.3524      2.00000
    202      -5.2432      2.00000
    203      -5.0790      2.00000
    204      -5.0783      2.00000
    205      -4.9854      2.00000
    206      -4.9660      2.00000
    207      -4.9635      2.00000
    208      -4.9326      2.00000
    209      -4.8781      2.00000
    210      -4.7985      2.00000
    211      -4.7918      2.00000
    212      -4.7503      2.00000
    213      -4.7091      2.00000
    214      -4.6765      2.00000
    215      -4.6604      2.00000
    216      -4.6014      2.00000
    217      -4.5373      2.00000
    218      -3.6810      2.00000
    219      -3.4469      2.00000
    220      -3.3949      2.00000
    221      -3.2731      2.00000
    222      -3.2391      2.00000
    223      -3.1562      2.00000
    224      -3.1067      2.00000
    225      -3.0962      2.00000
    226      -3.0788      2.00000
    227      -3.0719      2.00000
    228      -3.0145      2.00000
    229      -2.9977      2.00000
    230      -2.9762      2.00000
    231      -2.9595      2.00000
    232      -2.9335      2.00000
    233      -2.9185      2.00000
    234      -2.8995      2.00000
    235      -2.8630      2.00000
    236      -2.8257      2.00000
    237      -2.8169      2.00000
    238      -2.7879      2.00000
    239      -2.7633      2.00000
    240      -2.7507      2.00000
    241      -2.7438      2.00000
    242      -2.7323      2.00000
    243      -2.7189      2.00000
    244      -2.7043      2.00000
    245      -2.6961      2.00000
    246      -2.6664      2.00000
    247      -2.6599      2.00000
    248      -2.6327      2.00000
    249      -2.6152      2.00000
    250      -2.5939      2.00000
    251      -2.5748      2.00000
    252      -2.5694      2.00000
    253      -2.5562      2.00000
    254      -2.5515      2.00000
    255      -2.5117      2.00000
    256      -2.4932      2.00000
    257      -2.4754      2.00000
    258      -2.4418      2.00000
    259      -2.4110      2.00000
    260      -2.3948      2.00000
    261      -2.3899      2.00000
    262      -2.3760      2.00000
    263      -2.3422      2.00000
    264      -2.3341      2.00000
    265      -2.3003      2.00000
    266      -2.2816      2.00000
    267      -2.2552      2.00000
    268      -2.2235      2.00000
    269      -2.2038      2.00000
    270      -2.1870      2.00000
    271      -2.1825      2.00000
    272      -2.1480      2.00000
    273      -2.1214      2.00000
    274      -2.0811      2.00000
    275      -2.0180      2.00000
    276      -1.9372      2.00000
    277      -1.6263      2.00000
    278      -1.5404      2.00000
    279      -1.2243      2.00000
    280      -1.1320      2.00000
    281      -1.0803      2.00000
    282      -1.0404      2.00000
    283      -0.9820      2.00000
    284      -0.9735      2.00000
    285      -0.9537      2.00000
    286      -0.8970      2.00000
    287      -0.8675      2.00000
    288      -0.8161      2.00000
    289      -0.8080      2.00000
    290      -0.7846      2.00000
    291      -0.7668      2.00000
    292      -0.7602      2.00000
    293      -0.7185      2.00000
    294      -0.7142      2.00000
    295      -0.6966      2.00000
    296      -0.6849      2.00000
    297      -0.6741      2.00000
    298      -0.6483      2.00000
    299      -0.6288      2.00000
    300      -0.6206      2.00000
    301      -0.6093      2.00000
    302      -0.5584      2.00000
    303      -0.5468      2.00000
    304      -0.5384      2.00000
    305      -0.5207      2.00000
    306      -0.4907      2.00000
    307      -0.4678      2.00000
    308      -0.4553      2.00000
    309      -0.4414      2.00000
    310      -0.4253      2.00000
    311      -0.3820      2.00000
    312      -0.3786      2.00000
    313      -0.3751      2.00000
    314      -0.3544      2.00000
    315      -0.3457      2.00000
    316      -0.3185      2.00000
    317      -0.3092      2.00000
    318      -0.2980      2.00000
    319      -0.2894      2.00000
    320      -0.2779      2.00000
    321      -0.2657      2.00000
    322      -0.2457      2.00000
    323      -0.2345      2.00000
    324      -0.2236      2.00000
    325      -0.2126      2.00000
    326      -0.2072      2.00000
    327      -0.1814      2.00000
    328      -0.1684      2.00000
    329      -0.1404      2.00000
    330      -0.1287      2.00000
    331      -0.1242      2.00000
    332      -0.1157      2.00000
    333      -0.0892      2.00000
    334      -0.0658      2.00000
    335      -0.0552      2.00000
    336      -0.0135      2.00000
    337       0.0069      2.00000
    338       0.0116      2.00000
    339       0.0288      2.00000
    340       0.0467      2.00000
    341       0.0733      2.00000
    342       0.0833      2.00000
    343       0.0885      2.00000
    344       0.1239      2.00000
    345       0.1570      2.00000
    346       0.1703      2.00000
    347       0.1981      2.00000
    348       0.2148      2.00000
    349       0.2226      2.00000
    350       0.2450      2.00000
    351       0.2512      2.00000
    352       0.2796      2.00000
    353       0.3046      2.00000
    354       0.3354      2.00000
    355       0.3489      2.00000
    356       0.3832      2.00000
    357       0.4082      2.00000
    358       0.4237      2.00000
    359       0.4527      2.00000
    360       0.4758      2.00000
    361       0.4921      2.00000
    362       0.5253      2.00000
    363       0.5501      2.00000
    364       0.5544      2.00000
    365       0.6504      2.00000
    366       0.6616      2.00000
    367       0.6780      2.00000
    368       0.7056      2.00000
    369       0.7215      2.00000
    370       0.8202      2.00000
    371       0.8446      2.00000
    372       0.8685      2.00000
    373       0.9152      2.00000
    374       0.9253      2.00000
    375       0.9583      2.00000
    376       1.0021      2.00000
    377       1.0211      2.00000
    378       1.0455      2.00000
    379       1.0496      2.00000
    380       1.0806      2.00000
    381       1.0902      2.00000
    382       1.1022      2.00000
    383       1.1495      2.00000
    384       1.1722      2.00000
    385       1.1988      2.00000
    386       1.2126      2.00000
    387       1.2264      2.00000
    388       1.2448      2.00000
    389       1.2496      2.00000
    390       1.2593      2.00000
    391       1.2727      2.00000
    392       1.2835      2.00000
    393       1.2958      2.00000
    394       1.3290      2.00000
    395       1.3415      2.00000
    396       1.3469      2.00000
    397       1.3732      2.00000
    398       1.3949      2.00000
    399       1.3967      2.00000
    400       1.4076      2.00000
    401       1.4176      2.00000
    402       1.4314      2.00000
    403       1.4330      2.00000
    404       1.4652      2.00000
    405       1.4718      2.00000
    406       1.4791      2.00000
    407       1.5088      2.00000
    408       1.5146      2.00000
    409       1.5237      2.00000
    410       1.5343      2.00000
    411       1.5564      2.00000
    412       1.5723      2.00000
    413       1.5959      2.00000
    414       1.6089      2.00000
    415       1.6147      2.00000
    416       1.6238      2.00000
    417       1.6457      2.00000
    418       1.6623      2.00000
    419       1.6911      2.00000
    420       1.7002      2.00000
    421       1.7124      2.00000
    422       1.7354      2.00000
    423       1.7649      2.00000
    424       1.7798      2.00000
    425       1.8040      2.00000
    426       1.8188      2.00000
    427       1.8369      2.00000
    428       1.8712      2.00000
    429       1.9329      2.00000
    430       1.9670      2.00000
    431       1.9901      2.00000
    432       2.0431      2.00000
    433       7.2174      0.00000
    434       7.9321      0.00000
    435       7.9938      0.00000
    436       8.0615      0.00000
    437       8.1038      0.00000
    438       8.1378      0.00000
    439       8.2730      0.00000
    440       8.3374      0.00000
    441       8.3991      0.00000
    442       8.4724      0.00000
    443       8.4931      0.00000
    444       8.5165      0.00000
    445       8.5660      0.00000
    446       8.6025      0.00000
    447       8.6084      0.00000
    448       8.6327      0.00000
    449       8.6656      0.00000
    450       8.6931      0.00000
    451       8.7121      0.00000
    452       8.7412      0.00000
    453       8.7643      0.00000
    454       8.8037      0.00000
    455       8.8245      0.00000
    456       8.8475      0.00000
    457       8.8554      0.00000
    458       8.8804      0.00000
    459       8.8976      0.00000
    460       8.9468      0.00000
    461       8.9620      0.00000
    462       8.9760      0.00000
    463       8.9973      0.00000
    464       9.0167      0.00000
    465       9.0317      0.00000
    466       9.0458      0.00000
    467       9.0547      0.00000
    468       9.0941      0.00000
    469       9.1085      0.00000
    470       9.1376      0.00000
    471       9.1467      0.00000
    472       9.1611      0.00000
    473       9.1887      0.00000
    474       9.1955      0.00000
    475       9.2177      0.00000
    476       9.2241      0.00000
    477       9.2332      0.00000
    478       9.2406      0.00000
    479       9.2508      0.00000
    480       9.2662      0.00000
    481       9.2954      0.00000
    482       9.3039      0.00000
    483       9.3320      0.00000
    484       9.3452      0.00000
    485       9.3607      0.00000
    486       9.3657      0.00000
    487       9.3694      0.00000
    488       9.3944      0.00000
    489       9.4021      0.00000
    490       9.4103      0.00000
    491       9.4254      0.00000
    492       9.4328      0.00000
    493       9.4665      0.00000
    494       9.4744      0.00000
    495       9.5000      0.00000
    496       9.5219      0.00000
    497       9.5406      0.00000
    498       9.5446      0.00000
    499       9.5675      0.00000
    500       9.5747      0.00000
    501       9.5856      0.00000
    502       9.5975      0.00000
    503       9.6001      0.00000
    504       9.6143      0.00000
    505       9.6283      0.00000
    506       9.6484      0.00000
    507       9.6537      0.00000
    508       9.6662      0.00000
    509       9.6860      0.00000
    510       9.7000      0.00000
    511       9.7051      0.00000
    512       9.7155      0.00000
    513       9.7225      0.00000
    514       9.7421      0.00000
    515       9.7589      0.00000
    516       9.7832      0.00000
    517       9.8016      0.00000
    518       9.8093      0.00000
    519       9.8278      0.00000
    520       9.8508      0.00000
    521       9.8621      0.00000
    522       9.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.335 -15.020   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.020  18.311  -0.030   0.083   0.055   0.038  -0.105  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.232  -0.035  -0.027
 -0.065   0.083   0.026  -8.589  -0.053  -0.035  10.334   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.273
 -0.030   0.038  10.232  -0.035  -0.027 -12.147   0.047   0.037
  0.082  -0.105  -0.035  10.334   0.071   0.047 -12.284  -0.096
  0.055  -0.070  -0.027   0.071  10.273   0.037  -0.096 -12.203
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.113   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16949.95195-16759.48934-15824.09743     9.25041    -3.27088   -53.37330
  Hartree  5565.28795  5661.92612  6098.38812     5.98719     4.15355   -25.50026
  E(xc)   -4054.07080 -4053.37831 -4049.02484     0.14282    -0.25045    -0.11759
  Local   -1895.37196 -2166.74579 -3466.17995   -11.02528    -8.13043    73.02469
  n-local -2183.63756 -2183.06777 -2200.08671     0.40673     0.98781    -0.74469
  augment  1164.21668  1163.41806  1164.53742    -0.35707     0.30363     0.50091
  Kinetic 15141.12950 15123.46412 15063.74300    -7.49033     5.13725     6.04540
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.49467   -49.96942   -48.81690    -3.08553    -1.06953    -0.16485
  in kB     -47.42163   -48.86375   -47.73673    -3.01725    -1.04586    -0.16120
  external pressure =      -48.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.368E+01 0.101E+03   -.113E+03 0.598E+01 -.127E+03   0.178E+02 -.966E+01 0.266E+02   -.497E-04 -.110E-03 -.635E-03
   0.970E+02 0.444E+01 0.982E+02   -.117E+03 0.353E+01 -.125E+03   0.201E+02 -.796E+01 0.265E+02   0.313E-03 0.519E-03 -.108E-03
   0.107E+03 0.850E+01 0.906E+02   -.125E+03 0.162E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.813E-03 0.149E-03 0.130E-03
   -.886E+02 0.436E+01 -.977E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   0.303E-04 -.209E-03 0.136E-03
   -.113E+03 0.395E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.906E+01 -.274E+02   0.111E-02 0.774E-03 -.329E-03
   -.898E+02 -.123E+01 -.994E+02   0.107E+03 -.934E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.129E-03 -.577E-04 0.333E-03
   -.503E+02 0.788E+02 0.101E+03   0.512E+02 -.987E+02 -.127E+03   -.888E+00 0.199E+02 0.265E+02   -.199E-03 -.365E-04 -.722E-03
   -.549E+02 0.760E+02 0.994E+02   0.586E+02 -.966E+02 -.127E+03   -.366E+01 0.206E+02 0.271E+02   -.412E-03 -.674E-04 -.228E-04
   -.634E+02 0.898E+02 0.846E+02   0.638E+02 -.110E+03 -.110E+03   -.371E+00 0.202E+02 0.250E+02   0.391E-03 -.883E-04 0.468E-03
   0.400E+02 -.736E+02 -.999E+02   -.389E+02 0.932E+02 0.126E+03   -.116E+01 -.196E+02 -.266E+02   -.505E-03 -.107E-04 0.180E-03
   0.678E+02 -.886E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.289E+01 -.206E+02 -.275E+02   -.106E-02 0.311E-03 -.296E-03
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.944E+02 0.128E+03   -.479E+00 -.197E+02 -.274E+02   -.337E-03 -.146E-03 0.314E-03
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.984E+01 0.269E+02   -.687E-04 -.478E-03 -.753E-03
   -.356E+02 -.834E+02 0.988E+02   0.523E+02 0.925E+02 -.127E+03   -.167E+02 -.913E+01 0.279E+02   -.608E-04 0.265E-03 0.377E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.848E+01 0.264E+02   0.476E-04 -.654E-03 0.961E-04
   0.406E+02 0.689E+02 -.104E+03   -.576E+02 -.764E+02 0.132E+03   0.170E+02 0.751E+01 -.272E+02   -.256E-03 -.208E-03 0.341E-03
   0.554E+02 0.697E+02 -.102E+03   -.735E+02 -.768E+02 0.130E+03   0.181E+02 0.714E+01 -.285E+02   0.825E-03 0.250E-02 0.104E-02
   0.413E+02 0.764E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.868E+01 -.279E+02   -.363E-04 0.146E-03 0.422E-03
   -.913E+02 -.518E+01 0.101E+03   0.109E+03 -.407E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.308E-03 -.117E-03 -.182E-02
   -.100E+03 -.699E+00 0.982E+02   0.116E+03 -.883E+01 -.127E+03   -.163E+02 0.953E+01 0.288E+02   -.159E-03 0.412E-03 -.814E-03
   -.912E+02 -.710E+00 0.104E+03   0.108E+03 -.893E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.153E-03 -.122E-03 0.254E-02
   0.856E+02 0.876E+00 -.102E+03   -.102E+03 0.964E+01 0.129E+03   0.160E+02 -.105E+02 -.274E+02   -.196E-04 0.908E-05 -.200E-02
   0.891E+02 0.189E+01 -.912E+02   -.104E+03 0.880E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.326E-03 -.442E-04 -.725E-03
   0.848E+02 0.611E+01 -.101E+03   -.101E+03 0.376E+01 0.129E+03   0.163E+02 -.986E+01 -.282E+02   0.255E-03 -.425E-03 0.198E-02
   0.516E+02 -.784E+02 0.100E+03   -.517E+02 0.983E+02 -.128E+03   0.465E-01 -.200E+02 0.272E+02   -.401E-03 -.296E-03 -.159E-02
   0.579E+02 -.820E+02 0.995E+02   -.579E+02 0.102E+03 -.128E+03   -.283E-01 -.196E+02 0.283E+02   -.211E-03 -.116E-03 -.951E-03
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.150E+00 -.196E+02 0.266E+02   0.541E-04 0.202E-03 0.242E-02
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.945E+02 0.128E+03   0.140E+01 0.194E+02 -.272E+02   -.428E-03 -.226E-03 -.191E-02
   -.494E+02 0.809E+02 -.846E+02   0.463E+02 -.100E+03 0.110E+03   0.311E+01 0.195E+02 -.255E+02   0.527E-03 -.381E-03 -.649E-03
   -.503E+02 0.768E+02 -.992E+02   0.497E+02 -.968E+02 0.127E+03   0.578E+00 0.200E+02 -.281E+02   -.214E-03 0.133E-03 0.202E-02
   0.431E+02 0.842E+02 0.100E+03   -.601E+02 -.962E+02 -.127E+03   0.170E+02 0.120E+02 0.268E+02   0.146E-03 0.251E-04 -.169E-02
   0.521E+02 0.612E+02 0.108E+03   -.674E+02 -.708E+02 -.134E+03   0.153E+02 0.959E+01 0.261E+02   0.476E-03 0.206E-03 0.458E-03
   0.463E+02 0.810E+02 0.995E+02   -.636E+02 -.913E+02 -.125E+03   0.173E+02 0.102E+02 0.258E+02   -.311E-03 -.591E-03 0.245E-02
   -.448E+02 -.765E+02 -.100E+03   0.624E+02 0.858E+02 0.127E+03   -.176E+02 -.931E+01 -.269E+02   0.221E-03 0.347E-04 -.209E-02
   -.497E+02 -.794E+02 -.104E+03   0.679E+02 0.886E+02 0.130E+03   -.182E+02 -.917E+01 -.254E+02   0.267E-03 -.104E-02 -.725E-03
   -.411E+02 -.843E+02 -.977E+02   0.586E+02 0.956E+02 0.125E+03   -.175E+02 -.113E+02 -.276E+02   -.300E-03 0.694E-03 0.151E-02
   -.648E+02 -.237E+02 -.163E+01   0.906E+02 0.428E+02 0.203E+01   -.258E+02 -.192E+02 -.398E+00   -.468E-03 -.242E-03 -.186E-02
   -.734E+02 -.266E+02 -.113E+02   0.993E+02 0.457E+02 0.128E+02   -.259E+02 -.191E+02 -.148E+01   0.155E-03 -.817E-03 -.143E-03
   -.637E+02 -.249E+02 0.794E-01   0.897E+02 0.439E+02 0.355E+00   -.260E+02 -.190E+02 -.424E+00   0.456E-03 0.231E-03 0.222E-02
   0.615E+02 0.243E+02 0.247E+01   -.873E+02 -.432E+02 -.299E+01   0.258E+02 0.189E+02 0.518E+00   -.917E-04 -.208E-03 -.111E-02
   0.752E+02 0.199E+02 0.274E+00   -.989E+02 -.415E+02 -.657E+00   0.237E+02 0.216E+02 0.378E+00   0.731E-03 -.701E-03 -.105E-02
   0.647E+02 0.229E+02 0.371E+01   -.904E+02 -.420E+02 -.376E+01   0.257E+02 0.191E+02 0.462E-01   0.250E-03 0.136E-03 0.184E-02
   0.524E+02 -.412E+02 -.160E+01   -.820E+02 0.539E+02 0.179E+01   0.295E+02 -.127E+02 -.191E+00   0.324E-03 -.347E-03 -.204E-02
   0.530E+02 -.365E+02 -.651E+01   -.824E+02 0.503E+02 0.628E+01   0.294E+02 -.138E+02 0.233E+00   -.929E-04 -.866E-03 -.251E-03
   0.504E+02 -.505E+02 0.305E+01   -.796E+02 0.634E+02 -.254E+01   0.293E+02 -.129E+02 -.506E+00   -.557E-03 0.122E-03 0.171E-02
   -.523E+02 0.467E+02 0.204E+01   0.815E+02 -.595E+02 -.241E+01   -.293E+02 0.127E+02 0.361E+00   -.129E-03 -.117E-03 -.119E-02
   -.602E+02 0.191E+02 0.423E+01   0.910E+02 -.303E+02 -.462E+01   -.307E+02 0.112E+02 0.388E+00   0.392E-04 0.573E-03 -.407E-03
   -.523E+02 0.425E+02 0.326E+01   0.817E+02 -.553E+02 -.330E+01   -.294E+02 0.128E+02 0.425E-01   -.281E-03 -.971E-04 0.207E-02
   0.115E+02 0.664E+02 0.437E+01   -.770E+01 -.983E+02 -.473E+01   -.375E+01 0.319E+02 0.365E+00   -.186E-03 0.142E-03 -.193E-02
   0.102E+02 0.700E+02 0.299E+01   -.555E+01 -.102E+03 -.368E+01   -.462E+01 0.317E+02 0.697E+00   -.277E-03 0.177E-03 -.144E-03
   0.947E+01 0.706E+02 0.108E+02   -.570E+01 -.103E+03 -.114E+02   -.378E+01 0.319E+02 0.547E+00   -.429E-03 -.848E-03 0.165E-02
   -.913E+01 -.698E+02 -.798E+01   0.567E+01 0.102E+03 0.880E+01   0.346E+01 -.321E+02 -.824E+00   -.181E-03 -.165E-03 -.995E-03
   0.133E+02 -.572E+02 -.493E+01   -.206E+02 0.884E+02 0.515E+01   0.734E+01 -.313E+02 -.228E+00   0.230E-03 0.562E-04 -.905E-03
   -.109E+02 -.660E+02 -.259E+01   0.717E+01 0.978E+02 0.324E+01   0.375E+01 -.318E+02 -.652E+00   -.536E-04 -.476E-03 0.204E-02
   -.860E+02 0.132E+02 0.572E+01   0.114E+03 0.153E+01 -.673E+01   -.285E+02 -.148E+02 0.101E+01   -.901E-04 -.892E-05 -.189E-02
   -.834E+02 0.652E+01 0.188E+02   0.111E+03 0.908E+01 -.221E+02   -.280E+02 -.156E+02 0.335E+01   0.108E-03 -.985E-04 0.593E-03
   -.873E+02 0.173E+02 0.513E+01   0.116E+03 -.235E+01 -.574E+01   -.285E+02 -.150E+02 0.607E+00   -.127E-03 -.342E-03 0.124E-02
   0.860E+02 -.135E+02 -.418E+01   -.115E+03 -.122E+01 0.405E+01   0.286E+02 0.147E+02 0.134E+00   -.247E-03 -.273E-03 -.819E-03
   0.656E+02 0.104E+02 -.198E+02   -.918E+02 -.270E+02 0.219E+02   0.262E+02 0.167E+02 -.210E+01   -.153E-03 0.569E-04 -.673E-03
   0.852E+02 -.121E+02 0.301E+01   -.114E+03 -.272E+01 -.315E+01   0.284E+02 0.148E+02 0.142E+00   -.167E-03 -.279E-03 0.201E-02
   0.319E+02 -.809E+02 0.541E+01   -.590E+02 0.981E+02 -.641E+01   0.270E+02 -.172E+02 0.100E+01   -.259E-03 -.165E-03 -.181E-02
   0.311E+02 -.775E+02 0.596E+01   -.583E+02 0.946E+02 -.857E+01   0.272E+02 -.171E+02 0.261E+01   0.365E-03 -.453E-03 0.636E-03
   0.321E+02 -.870E+02 0.517E+01   -.594E+02 0.105E+03 -.577E+01   0.273E+02 -.175E+02 0.608E+00   0.201E-03 -.299E-03 0.162E-02
   -.333E+02 0.827E+02 -.243E+01   0.604E+02 -.100E+03 0.203E+01   -.271E+02 0.175E+02 0.399E+00   -.281E-03 -.104E-03 -.677E-03
   -.553E+02 0.519E+02 -.216E+01   0.834E+02 -.655E+02 0.307E+01   -.281E+02 0.135E+02 -.908E+00   -.222E-03 -.264E-03 -.993E-03
   -.320E+02 0.799E+02 0.137E+01   0.591E+02 -.971E+02 -.134E+01   -.271E+02 0.172E+02 -.229E-01   -.738E-04 -.963E-04 0.181E-02
   0.550E+02 0.674E+02 -.239E+01   -.564E+02 -.994E+02 0.243E+01   0.139E+01 0.320E+02 -.382E-01   0.161E-03 -.149E-03 -.173E-02
   0.656E+02 0.695E+02 -.102E+02   -.682E+02 -.102E+03 0.106E+02   0.261E+01 0.322E+02 -.388E+00   -.140E-03 -.756E-03 -.279E-03
   0.547E+02 0.640E+02 -.692E+01   -.560E+02 -.960E+02 0.856E+01   0.136E+01 0.320E+02 -.162E+01   0.425E-04 -.195E-04 0.208E-02
   -.516E+02 -.671E+02 0.971E+01   0.530E+02 0.990E+02 -.118E+02   -.134E+01 -.320E+02 0.210E+01   -.727E-04 -.181E-03 -.117E-02
   -.420E+02 -.672E+02 0.205E+02   0.422E+02 0.990E+02 -.250E+02   -.204E+00 -.319E+02 0.443E+01   0.660E-03 -.267E-03 -.161E-02
   -.546E+02 -.687E+02 0.984E+01   0.560E+02 0.101E+03 -.110E+02   -.140E+01 -.321E+02 0.113E+01   -.131E-04 0.350E-04 0.163E-02
   -.111E+00 0.219E+00 0.311E+02   0.302E+00 0.226E+00 -.639E+02   -.193E+00 -.446E+00 0.329E+02   -.922E-04 -.127E-03 -.233E-02
   -.605E+01 -.966E+01 0.187E+02   0.962E+01 0.178E+02 -.506E+02   -.357E+01 -.810E+01 0.320E+02   0.806E-03 0.149E-02 -.260E-02
   0.217E+01 0.313E+01 0.514E+02   -.205E+01 -.257E+01 -.842E+02   -.123E+00 -.557E+00 0.328E+02   0.916E-06 0.253E-03 0.948E-03
   -.547E+00 -.526E+00 0.285E+02   0.112E+01 0.169E+01 -.614E+02   -.574E+00 -.117E+01 0.328E+02   -.721E-04 -.272E-04 0.333E-03
   0.400E+02 0.911E+02 -.588E+00   -.514E+02 -.123E+03 -.194E+02   0.114E+02 0.315E+02 0.199E+02   0.720E-03 0.159E-02 0.280E-02
   0.322E+00 0.989E-01 0.350E+02   -.261E+00 0.330E+00 -.679E+02   -.630E-01 -.431E+00 0.329E+02   -.991E-04 -.370E-04 0.112E-02
   0.106E+03 0.459E+02 0.445E+01   -.104E+03 -.467E+02 -.435E+01   -.190E+01 0.820E+00 -.101E+00   0.909E-04 -.154E-04 -.324E-02
   0.993E+02 0.342E+02 -.221E+02   -.973E+02 -.351E+02 0.210E+02   -.190E+01 0.920E+00 0.107E+01   -.172E-03 0.171E-03 0.330E-03
   0.115E+03 0.517E+02 0.210E+02   -.113E+03 -.524E+02 -.201E+02   -.185E+01 0.761E+00 -.874E+00   -.145E-03 -.468E-03 0.311E-02
   -.108E+03 -.484E+02 -.431E+01   0.106E+03 0.492E+02 0.385E+01   0.199E+01 -.754E+00 0.461E+00   0.685E-04 -.152E-03 -.214E-02
   -.116E+03 -.751E+02 -.993E+01   0.113E+03 0.740E+02 0.990E+01   0.293E+01 0.114E+01 0.168E-01   0.569E-03 0.156E-04 -.925E-03
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.787E+00 -.561E+00   0.124E-03 0.713E-05 0.333E-02
   -.967E+02 0.693E+02 0.522E+01   0.963E+02 -.672E+02 -.517E+01   0.343E+00 -.209E+01 -.460E-01   -.162E-03 0.167E-04 -.332E-02
   -.934E+02 0.641E+02 -.179E+02   0.932E+02 -.623E+02 0.169E+02   0.201E+00 -.177E+01 0.107E+01   0.183E-03 0.585E-03 -.351E-03
   -.985E+02 0.795E+02 0.287E+02   0.984E+02 -.775E+02 -.279E+02   0.118E+00 -.205E+01 -.801E+00   0.571E-03 0.589E-03 0.329E-02
   0.909E+02 -.711E+02 -.122E+01   -.906E+02 0.690E+02 0.104E+01   -.287E+00 0.212E+01 0.184E+00   -.295E-04 -.416E-04 -.193E-02
   0.109E+03 -.365E+02 -.616E+01   -.107E+03 0.347E+02 0.636E+01   -.234E+01 0.183E+01 -.187E+00   -.522E-03 0.513E-03 -.144E-02
   0.953E+02 -.699E+02 0.133E+02   -.950E+02 0.677E+02 -.127E+02   -.314E+00 0.213E+01 -.522E+00   -.842E-04 0.518E-04 0.331E-02
   -.113E+02 -.118E+03 0.628E+01   0.969E+01 0.117E+03 -.615E+01   0.163E+01 0.135E+01 -.123E+00   -.167E-03 -.292E-03 -.317E-02
   -.865E+01 -.115E+03 -.169E+02   0.723E+01 0.113E+03 0.162E+02   0.141E+01 0.144E+01 0.687E+00   0.130E-03 -.263E-04 -.294E-03
   -.761E+01 -.121E+03 0.354E+02   0.599E+01 0.120E+03 -.344E+02   0.163E+01 0.122E+01 -.100E+01   -.392E-03 0.242E-03 0.312E-02
   0.137E+02 0.112E+03 -.506E+01   -.120E+02 -.111E+03 0.465E+01   -.166E+01 -.129E+01 0.406E+00   -.190E-03 0.110E-03 -.183E-02
   -.484E+02 0.107E+03 -.703E+01   0.472E+02 -.105E+03 0.694E+01   0.115E+01 -.273E+01 0.100E+00   0.183E-03 -.180E-03 -.128E-02
   0.115E+02 0.117E+03 0.127E+02   -.991E+01 -.116E+03 -.123E+02   -.164E+01 -.131E+01 -.473E+00   -.309E-03 -.272E-03 0.318E-02
   0.543E+01 0.642E+01 -.701E+02   -.523E+01 -.632E+01 0.696E+02   -.206E+00 -.997E-01 0.494E+00   -.234E-03 -.344E-03 0.991E-04
   -.101E+02 -.958E+01 -.302E+02   0.978E+01 0.931E+01 0.312E+02   0.336E+00 0.261E+00 -.986E+00   -.187E-03 -.422E-03 0.150E-03
   0.265E+01 -.604E-01 -.451E+02   -.259E+01 0.545E-01 0.455E+02   -.657E-01 0.780E-03 -.409E+00   -.341E-05 -.104E-03 -.225E-03
   0.270E+00 0.126E+02 0.364E+02   -.147E+00 -.123E+02 -.372E+02   -.120E+00 -.275E+00 0.788E+00   0.162E-03 -.261E-03 0.959E-04
   0.230E+01 -.685E+01 0.668E+02   -.264E+01 0.694E+01 -.658E+02   0.345E+00 -.873E-01 -.932E+00   0.250E-03 -.102E-03 0.129E-03
   -.146E+01 -.489E+00 0.587E+02   0.145E+01 0.495E+00 -.585E+02   0.137E-01 -.618E-02 -.150E+00   0.527E-04 0.203E-04 -.260E-03
   0.425E+01 0.145E-01 -.602E+02   -.413E+01 -.347E-01 0.601E+02   -.123E+00 0.158E-01 0.182E+00   0.401E-04 -.415E-04 -.421E-02
   0.101E+02 -.172E+02 -.649E+02   -.103E+02 0.170E+02 0.641E+02   0.238E+00 0.234E+00 0.776E+00   0.254E-03 -.267E-03 -.114E-02
   0.407E+01 -.227E+01 -.375E+02   -.402E+01 0.224E+01 0.384E+02   -.456E-01 0.146E-01 -.841E+00   0.269E-03 -.276E-03 0.549E-02
   -.439E+01 0.415E+01 0.444E+02   0.436E+01 -.410E+01 -.448E+02   0.300E-01 -.526E-01 0.438E+00   -.121E-03 -.964E-04 -.413E-02
   -.662E+01 0.226E+02 0.294E+02   0.674E+01 -.225E+02 -.304E+02   -.126E+00 -.966E-01 0.970E+00   -.493E-03 -.386E-03 -.172E-02
   -.484E+01 -.227E+01 0.707E+02   0.470E+01 0.228E+01 -.702E+02   0.143E+00 -.932E-02 -.527E+00   -.106E-03 0.819E-04 0.583E-02
   0.104E+02 0.413E+02 0.209E+01   -.114E+02 -.405E+02 -.192E+01   0.101E+01 -.732E+00 -.150E+00   0.152E-03 0.274E-04 -.167E-02
   0.119E+02 0.381E+02 0.516E+01   -.129E+02 -.374E+02 -.518E+01   0.102E+01 -.626E+00 0.590E-02   -.411E-04 0.104E-03 0.189E-03
   0.860E+01 0.459E+02 0.280E+01   -.958E+01 -.451E+02 -.233E+01   0.985E+00 -.835E+00 -.517E+00   -.175E-03 0.658E-03 0.184E-02
   -.706E+01 -.428E+02 -.832E+00   0.804E+01 0.420E+02 0.641E+00   -.985E+00 0.820E+00 0.213E+00   0.703E-04 0.115E-03 -.996E-03
   -.185E+02 -.299E+02 -.671E+01   0.203E+02 0.289E+02 0.656E+01   -.185E+01 0.101E+01 0.161E+00   0.743E-04 0.576E-03 -.705E-03
   -.993E+01 -.406E+02 0.335E+01   0.109E+02 0.398E+02 -.293E+01   -.102E+01 0.768E+00 -.428E+00   -.233E-04 0.353E-03 0.166E-02
   -.411E+02 -.129E+02 0.181E+01   0.409E+02 0.116E+02 -.169E+01   0.150E+00 0.125E+01 -.994E-01   -.585E-04 0.165E-03 -.172E-02
   -.427E+02 -.161E+02 0.160E+01   0.424E+02 0.148E+02 -.209E+01   0.256E+00 0.130E+01 0.479E+00   0.608E-04 0.618E-04 0.215E-03
   -.445E+02 -.134E+02 0.101E+01   0.442E+02 0.123E+02 -.343E+00   0.331E+00 0.113E+01 -.701E+00   -.364E-03 -.651E-03 0.160E-02
   0.401E+02 0.135E+02 0.490E-02   -.399E+02 -.123E+02 0.330E-01   -.234E+00 -.125E+01 -.118E-01   -.493E-05 0.324E-04 -.105E-02
   0.467E+02 -.279E+01 -.199E+01   -.467E+02 0.490E+01 0.208E+01   0.252E-01 -.208E+01 -.740E-01   -.153E-03 -.220E-03 -.772E-03
   0.408E+02 0.125E+02 0.298E+01   -.407E+02 -.112E+02 -.264E+01   -.159E+00 -.131E+01 -.367E+00   -.213E-03 -.266E-03 0.179E-02
   0.313E+02 -.283E+02 0.182E+00   -.301E+02 0.288E+02 -.178E-01   -.110E+01 -.530E+00 -.141E+00   -.280E-04 -.459E-04 -.172E-02
   0.324E+02 -.288E+02 -.732E+01   -.316E+02 0.291E+02 0.701E+01   -.774E+00 -.291E+00 0.310E+00   -.226E-04 -.130E-03 -.149E-03
   0.308E+02 -.358E+02 0.418E+01   -.297E+02 0.363E+02 -.350E+01   -.120E+01 -.467E+00 -.724E+00   0.605E-03 -.441E-04 0.174E-02
   -.300E+02 0.279E+02 0.113E+01   0.288E+02 -.285E+02 -.130E+01   0.123E+01 0.579E+00 0.198E+00   -.378E-04 -.761E-04 -.923E-03
   -.176E+02 0.118E+02 0.918E+01   0.173E+02 -.123E+02 -.720E+01   0.233E+00 0.489E+00 -.192E+01   -.128E-03 -.699E-03 -.898E-03
   -.318E+02 0.286E+02 0.349E+01   0.306E+02 -.290E+02 -.306E+01   0.117E+01 0.443E+00 -.455E+00   0.319E-03 -.333E-04 0.177E-02
   0.107E+01 0.204E+01 -.745E+02   -.121E+01 -.228E+01 0.824E+02   0.140E+00 0.251E+00 -.788E+01   0.238E-06 0.366E-05 -.168E-04
   0.162E+00 -.396E+01 -.775E+02   0.351E+00 0.576E+01 0.855E+02   -.515E+00 -.180E+01 -.793E+01   -.674E-05 -.288E-05 -.214E-03
   0.491E-01 0.623E+00 -.749E+02   -.594E-01 -.715E+00 0.827E+02   0.809E-02 0.878E-01 -.784E+01   -.786E-05 -.413E-05 0.755E-04
   0.364E+00 0.882E+00 -.751E+02   -.413E+00 -.979E+00 0.829E+02   0.479E-01 0.950E-01 -.785E+01   -.929E-06 -.117E-04 -.420E-03
   -.822E+01 -.140E+02 0.296E+02   0.990E+01 0.184E+02 -.327E+02   -.167E+01 -.438E+01 0.314E+01   0.130E-04 0.411E-04 0.153E-04
   0.406E+00 0.150E+01 -.733E+02   -.441E+00 -.168E+01 0.811E+02   0.360E-01 0.178E+00 -.784E+01   -.992E-05 0.199E-04 0.478E-03
   0.612E+01 0.139E+02 -.738E+02   -.692E+01 -.156E+02 0.813E+02   0.856E+00 0.189E+01 -.759E+01   0.482E-04 0.715E-04 -.415E-04
 -----------------------------------------------------------------------------------------------
   -.535E+01 -.143E+02 -.138E+03   0.178E-14 0.355E-14 0.384E-12   0.536E+01 0.143E+02 0.138E+03   -.174E-02 -.431E-02 -.944E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.84004      0.70362      0.43111        -0.006268     -0.001590     -0.006030
      2.73145      0.63166      7.38335         0.015557      0.003919      0.002063
      2.84118      0.68081     14.24963         0.000043     -0.000089      0.009398
      1.89806      7.53276      6.37838        -0.005716     -0.001444     -0.007477
      2.08446      7.57094     13.26133         0.005884      0.009048     -0.012746
      1.90180      7.55395     20.20889         0.004432     -0.002830      0.004102
      7.56885      2.12505      0.44572        -0.000582     -0.004439     -0.005430
      7.66777      2.09040      7.39747        -0.011198      0.005026     -0.000295
      7.48675      2.13167     14.28101         0.001846      0.000112      0.007303
     -2.68729      6.12553      6.36175        -0.008561     -0.008487     -0.008151
     -2.88513      6.22030     13.22740        -0.010517     -0.012437     -0.019048
     -2.72313      6.14121     20.19432        -0.005875     -0.001960      0.003131
      3.94925      5.45582      0.41938        -0.000391     -0.004551     -0.009429
      3.93661      5.36424      7.32335        -0.002083      0.004904     -0.000523
      3.92195      5.33965     14.19567        -0.002523     -0.011878     -0.000638
      0.83427      2.93283      6.41688         0.003185      0.001468     -0.015125
      0.79135      2.81708     13.37317         0.027522      0.056397     -0.001954
      0.83654      2.90249     20.22932        -0.001855      0.001590      0.006996
      1.92549      7.61183      3.88276         0.002022     -0.007370     -0.010757
      1.94850      7.55179     10.77522         0.000123     -0.000915     -0.009005
      1.91817      7.58687     17.70702        -0.009415      0.002000      0.009914
      2.93098      0.73373      2.93322         0.005893     -0.007097     -0.012596
      3.01237      0.71792      9.87631        -0.005282     -0.001824      0.000278
      2.90678      0.68037     16.75121        -0.009949      0.006854      0.023347
     -2.71610      6.15635      3.86083        -0.005316      0.003456     -0.008440
     -2.74956      6.16901     10.74378        -0.002431     -0.001760     -0.006262
     -2.73663      6.15016     17.69143        -0.001793     -0.010551      0.014567
      7.46257      2.16544      2.94462        -0.003486      0.006174     -0.013362
      7.35431      2.17752      9.87541         0.008122     -0.008256     -0.003313
      7.45230      2.15542     16.77941        -0.008393     -0.024045      0.030690
      0.82883      2.73530      3.91872        -0.008199     -0.006032     -0.016193
      0.76022      2.43590     10.93136        -0.010309     -0.015432      0.002398
      0.81757      2.79995     17.73140         0.007098     -0.003450      0.017409
      3.96632      5.43773      2.92111        -0.010201     -0.003519     -0.017946
      3.96666      5.39461      9.83389        -0.000762     -0.010660     -0.001456
      3.95025      5.47021     16.70649         0.020110      0.023036      0.020899
     -0.83560      4.03828      1.70030         0.004279      0.004183     -0.000202
     -0.83146      4.01591      8.69404         0.005687     -0.005751     -0.000475
     -0.86807      4.02734     15.51907        -0.029919     -0.022755      0.013014
      5.63264      4.26099      5.10028        -0.002828     -0.004385     -0.001126
      5.67153      4.19162     11.99565         0.003313     -0.017804     -0.006411
      5.61890      4.25557     18.93697        -0.015789     -0.012856     -0.002870
      1.71828      5.53832      1.68120        -0.012959      0.000939     -0.003416
      1.71734      5.55093      8.59768        -0.006725     -0.007828     -0.000504
      1.70565      5.50452     15.47709         0.029394     -0.009215      0.003258
      3.06522      2.74614      5.14630        -0.000678     -0.000745     -0.004792
      3.03551      2.64247     12.07974         0.008725      0.008436      0.000187
      3.06669      2.74955     18.95273         0.012285     -0.008563      0.001969
     -0.85097      7.00738      1.65666        -0.001317     -0.010456     -0.002640
     -0.81965      6.99843      8.56298        -0.002009     -0.009504     -0.001692
     -0.86357      6.96621     15.45693        -0.010612      0.025409     -0.002697
      5.66881      1.30016      5.17206        -0.003283     -0.003746     -0.002843
      5.66323      1.24297     12.06763        -0.003499      0.008565     -0.002854
      5.64427      1.28220     18.97279        -0.003663      0.011237      0.003870
      5.03784      1.04564      1.61870        -0.001036     -0.003962     -0.004664
      5.00676      1.05896      8.42782         0.005447     -0.006239      0.008500
      5.02742      1.00762     15.44851         0.007464      0.003292     -0.004499
     -0.24669      7.26812      5.12003         0.001243     -0.003955     -0.001161
     -0.13090      7.17595     12.12488         0.006658      0.001802      0.003084
     -0.24443      7.24350     18.94244         0.003915      0.002769      0.007619
      6.15784      3.84883      1.62908        -0.002217     -0.001088     -0.002726
      6.16341      3.83942      8.46778        -0.004609      0.001245      0.006639
      6.12558      3.85393     15.48571        -0.009535     -0.003754      0.004821
     -1.35725      4.42845      5.09478        -0.003610      0.000164      0.000271
     -1.37339      4.54696     12.07280         0.005601     -0.001162     -0.003858
     -1.37183      4.44162     18.93539        -0.006877     -0.002973      0.002650
      3.16247      3.41730      1.66952        -0.002893     -0.001144     -0.000220
      3.09025      3.38217      8.62587         0.004154     -0.001985     -0.008338
      3.15007      3.38253     15.54433         0.008677     -0.002805      0.015313
      1.61862      4.86371      5.04246        -0.002537     -0.001893     -0.005830
      1.55557      4.69819     11.88355         0.010855      0.011548     -0.027401
      1.62979      4.87505     18.90239         0.002987     -0.005592     -0.002413
      0.01089      0.01125      1.90524        -0.002081     -0.001909      0.012425
      4.73222      8.20591      8.79018         0.001519     -0.002417      0.056154
      4.76906      8.27762     15.74135         0.000485      0.001803     -0.014819
      0.00223     -0.01077      5.37524        -0.002181      0.000736     -0.040160
      9.63114      0.21374     12.04937         0.010293      0.020326     -0.081658
      0.00491      0.00964     19.16763        -0.001484     -0.001830      0.018678
      1.20336      2.08084      1.67352        -0.000859     -0.003939      0.000629
      1.13341      2.01122      8.53737         0.006795      0.010021     -0.007186
      1.20579      2.05084     15.57987        -0.000333      0.006148     -0.003704
      3.57452      6.19841      5.08925        -0.000696     -0.002790      0.000288
      3.52925      6.04480     12.01395         0.008450      0.010637     -0.005351
      3.58609      6.20455     18.95045        -0.001482     -0.000380     -0.004393
      7.16953      0.01181      1.66124        -0.001151     -0.001609      0.002288
      7.12114     -0.00321      8.51615         0.009446     -0.004196      0.001476
      7.16801      0.00064     15.53423        -0.001069     -0.007418     -0.005467
      2.38625      0.00719      5.09160        -0.001396     -0.002767      0.003122
      2.64892     -0.02133     12.03641        -0.000993     -0.004233      0.002289
      2.39961      0.00116     18.96501        -0.002130     -0.004360     -0.002901
     -3.57442      6.21035      1.65062        -0.003202     -0.002054      0.001830
     -3.56760      6.18279      8.48781        -0.013051      0.001604      0.004874
      5.96132      6.21337     15.50877         0.007348      0.000095     -0.006411
     -1.19422      2.06172      5.10824        -0.002294     -0.000424      0.001224
      7.96259      2.29221     12.06516        -0.011319      0.001495      0.003038
     -1.19315      2.08121     18.97784         0.001760     -0.001471     -0.000905
      0.02576      5.48893      6.82390        -0.002355     -0.003150     -0.000917
      0.03481      5.42277     13.81977         0.007240     -0.014416      0.002904
      0.01843      5.50748     20.69275        -0.001282     -0.005178     -0.003288
      4.73968      2.84011      6.79068         0.002656     -0.011797      0.000591
      4.73156      2.77133     13.80489        -0.002552      0.003603     -0.000468
      4.76961      2.78533     20.66977        -0.002437     -0.000129      0.002227
      4.79873      2.74495      3.38515        -0.001735     -0.004441      0.001465
      4.75522      2.70501     10.24984        -0.000924     -0.000811     -0.000733
      4.79314      2.72732     17.26576         0.000306     -0.009379     -0.002850
     -0.01063      5.56122      3.36510        -0.003143     -0.001533      0.003267
     -0.01029      5.59358     10.26328        -0.001974      0.004744     -0.000828
     -0.01331      5.53088     17.23520        -0.002801      0.002546     -0.007314
      3.68471      0.26530      1.65890        -0.008039      0.007744      0.019406
      3.67616      0.24934      8.54898        -0.006341      0.008543     -0.011929
      3.67523      0.22679     15.48598         0.001027     -0.050154     -0.045273
      1.11211      8.03801      5.13407        -0.006983     -0.007676      0.020743
      1.20191      7.99377     12.06032         0.000123     -0.017267      0.014982
      1.10900      8.02395     18.96335        -0.001543     -0.026716     -0.014801
      7.50939      3.06653      1.67996        -0.010862     -0.015708      0.020702
      7.50524      3.05547      8.59554         0.004832     -0.015566     -0.009366
      7.47094      3.06495     15.52939         0.038028      0.041915     -0.034387
     -2.70308      5.22036      5.09895        -0.004779     -0.001779      0.025085
     -2.76294      5.27382     12.00915         0.001810      0.017981      0.017002
     -2.72368      5.22526     18.94390         0.017398      0.019503     -0.022262
      3.16326      4.97996      1.67387         0.017842     -0.004988      0.021614
      3.14124      4.94398      8.59052         0.004392     -0.008979     -0.000877
      3.15154      4.94370     15.49410        -0.049758      0.004600     -0.040249
      1.61805      3.30344      5.12445         0.000555      0.002037      0.023688
      1.57221      3.15117     12.07760         0.010119      0.027585      0.055547
      1.62386      3.31417     18.95929        -0.023766      0.002188     -0.022248
     -4.79132      8.22958      6.35205        -0.000617      0.004187      0.032058
      0.14952      0.45358     12.99681        -0.002300      0.001290      0.093797
      0.00377     -0.00180     20.14700        -0.002274     -0.004271     -0.016314
      0.00490     -0.00108      2.88380        -0.001518     -0.001946     -0.013739
      0.39035      1.05817     11.51661         0.010936      0.032441      0.047432
      4.76450      8.25566     16.72101         0.000673     -0.001333     -0.002059
      4.62527      7.96967      9.73227         0.054851      0.112446     -0.031845
 -----------------------------------------------------------------------------------
    total drift:                                0.008055     -0.001708     -0.012850


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71691063 eV

  energy  without entropy=     -941.71691063  energy(sigma->0) =     -941.71691063
 
 d Force = 0.1697277E-02[ 0.113E-02, 0.227E-02]  d Energy = 0.1704233E-02-0.696E-05
 d Force =-0.3173069E+00[-0.319E+00,-0.316E+00]  d Ewald  =-0.3173038E+00-0.308E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.49467     -3.08553     -0.16485
     -3.08553    -49.96942     -1.06953
     -0.16485     -1.06953    -48.81690
  FORCES: max atom, RMS     0.129100    0.026315
  FORCE total and by dimension    0.303478    0.112446
  Stress total and by dimension   85.165420   49.969419
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.444E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1968
 eigenvalue spectrum of G is  0.2196  0.2186  0.1523


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61471.36 KBytes
  max/ min on nodes  :       5765.19       4785.19

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.00: real time   10.04


----------------------------------------- Iteration   88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.72

 eigenvalue-minimisations  :  4410
 total energy-change (2. order) :-0.1056972E-02  (-0.6880578E-02)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8736591 magnetization 

 Broyden mixing:
  rms(total) = 0.11101E-01    rms(broyden)= 0.11081E-01
  rms(prec ) = 0.11223E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.94779984
  -Hartree energ DENC   =    -17325.71724676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07512638
  PAW double counting   =    101787.62553329  -101783.85171892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97026238
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71796775 eV

  energy without entropy =     -941.71796775  energy(sigma->0) =     -941.71796775


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1752568E-03  (-0.2155789E-03)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8736308 magnetization 

 Broyden mixing:
  rms(total) = 0.38920E-02    rms(broyden)= 0.38838E-02
  rms(prec ) = 0.41050E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1251
  1.1251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.94779984
  -Hartree energ DENC   =    -17325.73324988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07613342
  PAW double counting   =    101787.22714426  -101783.45376652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95500492
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71814301 eV

  energy without entropy =     -941.71814301  energy(sigma->0) =     -941.71814301


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4510
 total energy-change (2. order) : 0.3105709E-04  (-0.8314310E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8736075 magnetization 

 Broyden mixing:
  rms(total) = 0.20416E-02    rms(broyden)= 0.20398E-02
  rms(prec ) = 0.21759E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5220
  1.0004  2.0436

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.94779984
  -Hartree energ DENC   =    -17325.73448215
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07606872
  PAW double counting   =    101787.02246940  -101783.24919108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95357747
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71811195 eV

  energy without entropy =     -941.71811195  energy(sigma->0) =     -941.71811195


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4041
 total energy-change (2. order) : 0.8316332E-05  (-0.4048512E-05)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8736006 magnetization 

 Broyden mixing:
  rms(total) = 0.51866E-03    rms(broyden)= 0.51743E-03
  rms(prec ) = 0.58043E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4511
  2.2369  1.0582  1.0582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.94779984
  -Hartree energ DENC   =    -17325.73598081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07591167
  PAW double counting   =    101786.70922036  -101782.93575040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95210509
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71810364 eV

  energy without entropy =     -941.71810364  energy(sigma->0) =     -941.71810364


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   88(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.06

 eigenvalue-minimisations  :  3806
 total energy-change (2. order) : 0.7072085E-06  (-0.6026154E-06)
 number of electron     864.0000022 magnetization 
 augmentation part      122.8736006 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.94779984
  -Hartree energ DENC   =    -17325.73988959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07608560
  PAW double counting   =    101786.61917400  -101782.84560551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94846806
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71810293 eV

  energy without entropy =     -941.71810293  energy(sigma->0) =     -941.71810293


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2390       2 -71.5327       3 -71.5902       4 -71.3417       5 -71.8504
       6 -71.2579       7 -71.2285       8 -71.5009       9 -71.6632      10 -71.3339
      11 -71.7777      12 -71.2539      13 -71.2354      14 -71.5206      15 -71.6329
      16 -71.3383      17 -71.8372      18 -71.2667      19 -71.2860      20 -71.8336
      21 -71.3438      22 -71.2098      23 -71.5935      24 -71.4662      25 -71.3132
      26 -71.7967      27 -71.3304      28 -71.2083      29 -71.6579      30 -71.4957
      31 -71.2868      32 -72.2356      33 -71.3631      34 -71.2068      35 -71.6020
      36 -71.4695      37 -71.4481      38 -71.7964      39 -71.7790      40 -71.5525
      41 -72.1025      42 -71.5333      43 -71.4425      44 -71.7466      45 -71.7951
      46 -71.5632      47 -72.0670      48 -71.5420      49 -71.4568      50 -71.7834
      51 -71.7505      52 -71.5291      53 -72.1504      54 -71.5342      55 -71.4322
      56 -71.7557      57 -71.7292      58 -71.5077      59 -72.1870      60 -71.5066
      61 -71.4231      62 -71.7544      63 -71.7429      64 -71.5167      65 -72.1255
      66 -71.5048      67 -71.4268      68 -71.7354      69 -71.7530      70 -71.5266
      71 -72.1711      72 -71.5149      73 -70.9026      74 -71.2785      75 -71.1937
      76 -70.9922      77 -73.9363      78 -70.9749      79 -44.3023      80 -44.7611
      81 -44.5280      82 -44.4140      83 -45.2996      84 -44.4111      85 -44.3060
      86 -44.5839      87 -44.5979      88 -44.4048      89 -44.9880      90 -44.3707
      91 -44.3052      92 -44.6101      93 -44.6217      94 -44.3977      95 -45.1293
      96 -44.3715      97 -44.8498      98 -45.0647      99 -44.6448     100 -44.6809
     101 -45.0444     102 -44.5744     103 -44.6659     104 -45.1207     105 -44.7832
     106 -44.5646     107 -44.9849     108 -44.7393     109 -86.2683     110 -86.5962
     111 -86.5683     112 -86.3531     113 -86.9288     114 -86.3458     115 -86.2641
     116 -86.6102     117 -86.5960     118 -86.3611     119 -86.8765     120 -86.3423
     121 -86.2635     122 -86.5891     123 -86.5954     124 -86.3653     125 -87.0174
     126 -86.3556     127 -35.7152     128 -37.8122     129 -35.6852     130 -35.6303
     131 -36.6208     132 -35.8743     133 -36.1086
 
 
 
 E-fermi :   2.3176     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2768      2.00000
      3     -36.2289      2.00000
      4     -36.1861      2.00000
      5     -36.1611      2.00000
      6     -36.1311      2.00000
      7     -36.1109      2.00000
      8     -35.9569      2.00000
      9     -35.8981      2.00000
     10     -35.8778      2.00000
     11     -35.8571      2.00000
     12     -35.8096      2.00000
     13     -35.7747      2.00000
     14     -35.7569      2.00000
     15     -35.7451      2.00000
     16     -35.7381      2.00000
     17     -35.7242      2.00000
     18     -35.7131      2.00000
     19     -35.6930      2.00000
     20     -35.6843      2.00000
     21     -35.6616      2.00000
     22     -35.5386      2.00000
     23     -35.5342      2.00000
     24     -35.5282      2.00000
     25     -35.5210      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4316      2.00000
     29     -35.4295      2.00000
     30     -35.4263      2.00000
     31     -18.8358      2.00000
     32     -18.6507      2.00000
     33     -18.5945      2.00000
     34     -18.4470      2.00000
     35     -18.3554      2.00000
     36     -18.3153      2.00000
     37     -18.3098      2.00000
     38     -18.2809      2.00000
     39     -18.2383      2.00000
     40     -18.2240      2.00000
     41     -18.0939      2.00000
     42     -18.0785      2.00000
     43     -18.0433      2.00000
     44     -18.0354      2.00000
     45     -18.0198      2.00000
     46     -18.0140      2.00000
     47     -17.9651      2.00000
     48     -17.8854      2.00000
     49     -17.8818      2.00000
     50     -17.7010      2.00000
     51     -17.6146      2.00000
     52     -17.5706      2.00000
     53     -17.5323      2.00000
     54     -17.5040      2.00000
     55     -17.4527      2.00000
     56     -17.4438      2.00000
     57     -17.4126      2.00000
     58     -17.3702      2.00000
     59     -17.3577      2.00000
     60     -17.3516      2.00000
     61     -17.3112      2.00000
     62     -17.2924      2.00000
     63     -17.2812      2.00000
     64     -17.2686      2.00000
     65     -17.2349      2.00000
     66     -17.2052      2.00000
     67     -17.1965      2.00000
     68     -17.1855      2.00000
     69     -17.1814      2.00000
     70     -17.1747      2.00000
     71     -17.1586      2.00000
     72     -17.1358      2.00000
     73     -17.1089      2.00000
     74     -17.0953      2.00000
     75     -17.0753      2.00000
     76     -17.0600      2.00000
     77     -17.0549      2.00000
     78     -17.0493      2.00000
     79     -17.0489      2.00000
     80     -17.0377      2.00000
     81     -17.0103      2.00000
     82     -17.0031      2.00000
     83     -16.9965      2.00000
     84     -16.9916      2.00000
     85     -16.9747      2.00000
     86     -16.9672      2.00000
     87     -16.9539      2.00000
     88     -16.9489      2.00000
     89     -16.9435      2.00000
     90     -16.9359      2.00000
     91     -16.9067      2.00000
     92     -16.9008      2.00000
     93     -16.8914      2.00000
     94     -16.8858      2.00000
     95     -16.8811      2.00000
     96     -16.8770      2.00000
     97     -16.8644      2.00000
     98     -16.8475      2.00000
     99     -16.8332      2.00000
    100     -16.8276      2.00000
    101     -16.8220      2.00000
    102     -16.8192      2.00000
    103     -16.8171      2.00000
    104     -16.7888      2.00000
    105     -16.7750      2.00000
    106     -16.7692      2.00000
    107     -16.7636      2.00000
    108     -16.7584      2.00000
    109     -16.7558      2.00000
    110     -16.7305      2.00000
    111     -16.7243      2.00000
    112     -16.7072      2.00000
    113     -16.6932      2.00000
    114     -16.6893      2.00000
    115     -16.6872      2.00000
    116     -16.6782      2.00000
    117     -16.6715      2.00000
    118     -16.6666      2.00000
    119     -16.6629      2.00000
    120     -16.6546      2.00000
    121     -16.6379      2.00000
    122     -16.6311      2.00000
    123     -16.6007      2.00000
    124     -16.5959      2.00000
    125     -16.5725      2.00000
    126     -16.5646      2.00000
    127     -16.5559      2.00000
    128     -16.5534      2.00000
    129     -16.5483      2.00000
    130     -16.5391      2.00000
    131     -16.5375      2.00000
    132     -16.4627      2.00000
    133     -16.4582      2.00000
    134     -16.4422      2.00000
    135     -16.4293      2.00000
    136     -16.4252      2.00000
    137     -16.3971      2.00000
    138     -16.3439      2.00000
    139     -16.3394      2.00000
    140     -15.8496      2.00000
    141     -15.7451      2.00000
    142     -15.7366      2.00000
    143     -15.7066      2.00000
    144     -15.5912      2.00000
    145     -15.5494      2.00000
    146     -15.5274      2.00000
    147     -15.4761      2.00000
    148     -15.4252      2.00000
    149     -15.4084      2.00000
    150     -15.3849      2.00000
    151     -15.3791      2.00000
    152     -15.3670      2.00000
    153     -15.3604      2.00000
    154     -15.3541      2.00000
    155     -15.3053      2.00000
    156     -15.2734      2.00000
    157     -15.2674      2.00000
    158     -15.2283      2.00000
    159     -15.2208      2.00000
    160     -15.2045      2.00000
    161     -15.2008      2.00000
    162     -15.1905      2.00000
    163     -15.1783      2.00000
    164     -15.1772      2.00000
    165     -15.1602      2.00000
    166     -15.1524      2.00000
    167     -15.1449      2.00000
    168     -15.1320      2.00000
    169     -15.1246      2.00000
    170     -15.0919      2.00000
    171     -15.0833      2.00000
    172     -15.0689      2.00000
    173     -15.0598      2.00000
    174     -15.0549      2.00000
    175     -15.0249      2.00000
    176     -14.9774      2.00000
    177     -14.9759      2.00000
    178     -14.9669      2.00000
    179     -14.9578      2.00000
    180     -14.9519      2.00000
    181     -14.9467      2.00000
    182     -14.9351      2.00000
    183     -14.9296      2.00000
    184     -14.9282      2.00000
    185     -14.8917      2.00000
    186     -14.8535      2.00000
    187     -14.8505      2.00000
    188     -14.8386      2.00000
    189     -14.8342      2.00000
    190     -14.8316      2.00000
    191     -14.8103      2.00000
    192     -14.7588      2.00000
    193     -14.7541      2.00000
    194     -14.7427      2.00000
    195     -14.7370      2.00000
    196     -14.5648      2.00000
    197     -14.5401      2.00000
    198     -14.4503      2.00000
    199      -6.4919      2.00000
    200      -5.5352      2.00000
    201      -5.2877      2.00000
    202      -5.2267      2.00000
    203      -5.1559      2.00000
    204      -5.1214      2.00000
    205      -4.9772      2.00000
    206      -4.9501      2.00000
    207      -4.9402      2.00000
    208      -4.9245      2.00000
    209      -4.9095      2.00000
    210      -4.8149      2.00000
    211      -4.7361      2.00000
    212      -4.7291      2.00000
    213      -4.6812      2.00000
    214      -4.6711      2.00000
    215      -4.6430      2.00000
    216      -4.5882      2.00000
    217      -4.5865      2.00000
    218      -3.6164      2.00000
    219      -3.3818      2.00000
    220      -3.3280      2.00000
    221      -3.2317      2.00000
    222      -3.1870      2.00000
    223      -3.0929      2.00000
    224      -3.0796      2.00000
    225      -3.0692      2.00000
    226      -3.0437      2.00000
    227      -3.0212      2.00000
    228      -3.0191      2.00000
    229      -2.9798      2.00000
    230      -2.9310      2.00000
    231      -2.9165      2.00000
    232      -2.8928      2.00000
    233      -2.8822      2.00000
    234      -2.8445      2.00000
    235      -2.8365      2.00000
    236      -2.8304      2.00000
    237      -2.8206      2.00000
    238      -2.8142      2.00000
    239      -2.7871      2.00000
    240      -2.7774      2.00000
    241      -2.7569      2.00000
    242      -2.7444      2.00000
    243      -2.7281      2.00000
    244      -2.7120      2.00000
    245      -2.6627      2.00000
    246      -2.6607      2.00000
    247      -2.6392      2.00000
    248      -2.6342      2.00000
    249      -2.6221      2.00000
    250      -2.6131      2.00000
    251      -2.6012      2.00000
    252      -2.5580      2.00000
    253      -2.5491      2.00000
    254      -2.5301      2.00000
    255      -2.5244      2.00000
    256      -2.5216      2.00000
    257      -2.4722      2.00000
    258      -2.4599      2.00000
    259      -2.4426      2.00000
    260      -2.4373      2.00000
    261      -2.3629      2.00000
    262      -2.3539      2.00000
    263      -2.3502      2.00000
    264      -2.3439      2.00000
    265      -2.3327      2.00000
    266      -2.3214      2.00000
    267      -2.2962      2.00000
    268      -2.2932      2.00000
    269      -2.2898      2.00000
    270      -2.2117      2.00000
    271      -2.1949      2.00000
    272      -2.1896      2.00000
    273      -2.1663      2.00000
    274      -2.1644      2.00000
    275      -2.0888      2.00000
    276      -1.9348      2.00000
    277      -1.6315      2.00000
    278      -1.4848      2.00000
    279      -1.3539      2.00000
    280      -1.2813      2.00000
    281      -1.1325      2.00000
    282      -1.0752      2.00000
    283      -1.0407      2.00000
    284      -0.9995      2.00000
    285      -0.9434      2.00000
    286      -0.8971      2.00000
    287      -0.8921      2.00000
    288      -0.8632      2.00000
    289      -0.8399      2.00000
    290      -0.8244      2.00000
    291      -0.7897      2.00000
    292      -0.7501      2.00000
    293      -0.7265      2.00000
    294      -0.7118      2.00000
    295      -0.6987      2.00000
    296      -0.6752      2.00000
    297      -0.6335      2.00000
    298      -0.6212      2.00000
    299      -0.6067      2.00000
    300      -0.5987      2.00000
    301      -0.5813      2.00000
    302      -0.5742      2.00000
    303      -0.5388      2.00000
    304      -0.5223      2.00000
    305      -0.5179      2.00000
    306      -0.5140      2.00000
    307      -0.4558      2.00000
    308      -0.4390      2.00000
    309      -0.4279      2.00000
    310      -0.4171      2.00000
    311      -0.4095      2.00000
    312      -0.4017      2.00000
    313      -0.3955      2.00000
    314      -0.3843      2.00000
    315      -0.3766      2.00000
    316      -0.3554      2.00000
    317      -0.3074      2.00000
    318      -0.2916      2.00000
    319      -0.2796      2.00000
    320      -0.2762      2.00000
    321      -0.2502      2.00000
    322      -0.2456      2.00000
    323      -0.2378      2.00000
    324      -0.2343      2.00000
    325      -0.1808      2.00000
    326      -0.1785      2.00000
    327      -0.1659      2.00000
    328      -0.1293      2.00000
    329      -0.1149      2.00000
    330      -0.1096      2.00000
    331      -0.1015      2.00000
    332      -0.0983      2.00000
    333      -0.0877      2.00000
    334      -0.0816      2.00000
    335      -0.0339      2.00000
    336      -0.0114      2.00000
    337      -0.0000      2.00000
    338       0.0097      2.00000
    339       0.0914      2.00000
    340       0.1067      2.00000
    341       0.1107      2.00000
    342       0.1232      2.00000
    343       0.1417      2.00000
    344       0.1567      2.00000
    345       0.1964      2.00000
    346       0.2030      2.00000
    347       0.2183      2.00000
    348       0.2256      2.00000
    349       0.2513      2.00000
    350       0.2590      2.00000
    351       0.2675      2.00000
    352       0.2898      2.00000
    353       0.3035      2.00000
    354       0.3173      2.00000
    355       0.3688      2.00000
    356       0.3752      2.00000
    357       0.3992      2.00000
    358       0.4029      2.00000
    359       0.4153      2.00000
    360       0.4304      2.00000
    361       0.4435      2.00000
    362       0.4474      2.00000
    363       0.5167      2.00000
    364       0.5178      2.00000
    365       0.5706      2.00000
    366       0.6490      2.00000
    367       0.6498      2.00000
    368       0.7284      2.00000
    369       0.7769      2.00000
    370       0.8224      2.00000
    371       0.8549      2.00000
    372       0.8796      2.00000
    373       0.8943      2.00000
    374       0.9208      2.00000
    375       0.9532      2.00000
    376       0.9751      2.00000
    377       0.9913      2.00000
    378       1.0140      2.00000
    379       1.0346      2.00000
    380       1.0715      2.00000
    381       1.1003      2.00000
    382       1.1182      2.00000
    383       1.1349      2.00000
    384       1.1464      2.00000
    385       1.1588      2.00000
    386       1.1631      2.00000
    387       1.2143      2.00000
    388       1.2241      2.00000
    389       1.2351      2.00000
    390       1.2447      2.00000
    391       1.2591      2.00000
    392       1.2703      2.00000
    393       1.2776      2.00000
    394       1.2835      2.00000
    395       1.3283      2.00000
    396       1.3393      2.00000
    397       1.3813      2.00000
    398       1.3943      2.00000
    399       1.4222      2.00000
    400       1.4365      2.00000
    401       1.4442      2.00000
    402       1.4577      2.00000
    403       1.4655      2.00000
    404       1.4719      2.00000
    405       1.4796      2.00000
    406       1.4985      2.00000
    407       1.5039      2.00000
    408       1.5391      2.00000
    409       1.5574      2.00000
    410       1.5595      2.00000
    411       1.5776      2.00000
    412       1.5839      2.00000
    413       1.6004      2.00000
    414       1.6094      2.00000
    415       1.6497      2.00000
    416       1.6503      2.00000
    417       1.6635      2.00000
    418       1.6872      2.00000
    419       1.7144      2.00000
    420       1.7434      2.00000
    421       1.7507      2.00000
    422       1.7828      2.00000
    423       1.8054      2.00000
    424       1.8133      2.00000
    425       1.8331      2.00000
    426       1.8789      2.00000
    427       1.9107      2.00000
    428       1.9147      2.00000
    429       1.9231      2.00000
    430       1.9905      2.00000
    431       1.9924      2.00000
    432       2.0116      2.00000
    433       6.8239      0.00000
    434       7.6195      0.00000
    435       7.7417      0.00000
    436       8.0420      0.00000
    437       8.1378      0.00000
    438       8.1823      0.00000
    439       8.2157      0.00000
    440       8.3961      0.00000
    441       8.4613      0.00000
    442       8.5073      0.00000
    443       8.5334      0.00000
    444       8.5532      0.00000
    445       8.5653      0.00000
    446       8.5697      0.00000
    447       8.6081      0.00000
    448       8.6709      0.00000
    449       8.6796      0.00000
    450       8.7082      0.00000
    451       8.7180      0.00000
    452       8.7448      0.00000
    453       8.7645      0.00000
    454       8.7756      0.00000
    455       8.8409      0.00000
    456       8.8506      0.00000
    457       8.8534      0.00000
    458       8.8697      0.00000
    459       8.9052      0.00000
    460       8.9338      0.00000
    461       8.9395      0.00000
    462       8.9526      0.00000
    463       8.9560      0.00000
    464       8.9777      0.00000
    465       8.9852      0.00000
    466       8.9999      0.00000
    467       9.0402      0.00000
    468       9.0721      0.00000
    469       9.1170      0.00000
    470       9.1245      0.00000
    471       9.1443      0.00000
    472       9.1685      0.00000
    473       9.1812      0.00000
    474       9.2052      0.00000
    475       9.2189      0.00000
    476       9.2290      0.00000
    477       9.2641      0.00000
    478       9.2755      0.00000
    479       9.2872      0.00000
    480       9.3022      0.00000
    481       9.3143      0.00000
    482       9.3179      0.00000
    483       9.3364      0.00000
    484       9.3438      0.00000
    485       9.3678      0.00000
    486       9.3869      0.00000
    487       9.4036      0.00000
    488       9.4303      0.00000
    489       9.4428      0.00000
    490       9.4511      0.00000
    491       9.4640      0.00000
    492       9.4767      0.00000
    493       9.4946      0.00000
    494       9.4986      0.00000
    495       9.5129      0.00000
    496       9.5247      0.00000
    497       9.5369      0.00000
    498       9.5523      0.00000
    499       9.5837      0.00000
    500       9.5935      0.00000
    501       9.6011      0.00000
    502       9.6214      0.00000
    503       9.6287      0.00000
    504       9.6481      0.00000
    505       9.6608      0.00000
    506       9.6749      0.00000
    507       9.6772      0.00000
    508       9.6918      0.00000
    509       9.7096      0.00000
    510       9.7288      0.00000
    511       9.7347      0.00000
    512       9.7493      0.00000
    513       9.7641      0.00000
    514       9.7822      0.00000
    515       9.7986      0.00000
    516       9.8103      0.00000
    517       9.8138      0.00000
    518       9.8385      0.00000
    519       9.8571      0.00000
    520       9.8615      0.00000
    521       9.8729      0.00000
    522       9.8925      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2768      2.00000
      3     -36.2289      2.00000
      4     -36.1861      2.00000
      5     -36.1611      2.00000
      6     -36.1311      2.00000
      7     -36.1109      2.00000
      8     -35.9569      2.00000
      9     -35.8981      2.00000
     10     -35.8778      2.00000
     11     -35.8571      2.00000
     12     -35.8096      2.00000
     13     -35.7747      2.00000
     14     -35.7569      2.00000
     15     -35.7451      2.00000
     16     -35.7381      2.00000
     17     -35.7242      2.00000
     18     -35.7130      2.00000
     19     -35.6930      2.00000
     20     -35.6843      2.00000
     21     -35.6616      2.00000
     22     -35.5386      2.00000
     23     -35.5342      2.00000
     24     -35.5282      2.00000
     25     -35.5210      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4317      2.00000
     29     -35.4295      2.00000
     30     -35.4263      2.00000
     31     -18.8590      2.00000
     32     -18.6928      2.00000
     33     -18.5488      2.00000
     34     -18.3928      2.00000
     35     -18.3730      2.00000
     36     -18.3307      2.00000
     37     -18.3159      2.00000
     38     -18.2536      2.00000
     39     -18.2422      2.00000
     40     -18.1967      2.00000
     41     -18.1125      2.00000
     42     -18.1034      2.00000
     43     -18.0499      2.00000
     44     -18.0348      2.00000
     45     -18.0102      2.00000
     46     -17.9940      2.00000
     47     -17.9794      2.00000
     48     -17.9090      2.00000
     49     -17.8531      2.00000
     50     -17.6716      2.00000
     51     -17.6494      2.00000
     52     -17.5380      2.00000
     53     -17.5256      2.00000
     54     -17.5092      2.00000
     55     -17.4749      2.00000
     56     -17.4540      2.00000
     57     -17.3913      2.00000
     58     -17.3800      2.00000
     59     -17.3454      2.00000
     60     -17.3347      2.00000
     61     -17.3201      2.00000
     62     -17.3065      2.00000
     63     -17.2876      2.00000
     64     -17.2366      2.00000
     65     -17.2190      2.00000
     66     -17.2101      2.00000
     67     -17.2042      2.00000
     68     -17.1942      2.00000
     69     -17.1816      2.00000
     70     -17.1640      2.00000
     71     -17.1588      2.00000
     72     -17.1482      2.00000
     73     -17.1236      2.00000
     74     -17.1126      2.00000
     75     -17.0820      2.00000
     76     -17.0713      2.00000
     77     -17.0614      2.00000
     78     -17.0419      2.00000
     79     -17.0365      2.00000
     80     -17.0260      2.00000
     81     -17.0185      2.00000
     82     -17.0093      2.00000
     83     -16.9989      2.00000
     84     -16.9895      2.00000
     85     -16.9811      2.00000
     86     -16.9663      2.00000
     87     -16.9629      2.00000
     88     -16.9549      2.00000
     89     -16.9429      2.00000
     90     -16.9283      2.00000
     91     -16.9183      2.00000
     92     -16.9145      2.00000
     93     -16.8971      2.00000
     94     -16.8946      2.00000
     95     -16.8838      2.00000
     96     -16.8609      2.00000
     97     -16.8537      2.00000
     98     -16.8467      2.00000
     99     -16.8415      2.00000
    100     -16.8255      2.00000
    101     -16.8197      2.00000
    102     -16.8080      2.00000
    103     -16.8059      2.00000
    104     -16.7915      2.00000
    105     -16.7815      2.00000
    106     -16.7713      2.00000
    107     -16.7614      2.00000
    108     -16.7581      2.00000
    109     -16.7474      2.00000
    110     -16.7419      2.00000
    111     -16.7300      2.00000
    112     -16.7110      2.00000
    113     -16.7065      2.00000
    114     -16.7018      2.00000
    115     -16.6913      2.00000
    116     -16.6912      2.00000
    117     -16.6729      2.00000
    118     -16.6694      2.00000
    119     -16.6491      2.00000
    120     -16.6327      2.00000
    121     -16.6254      2.00000
    122     -16.6193      2.00000
    123     -16.5983      2.00000
    124     -16.5882      2.00000
    125     -16.5802      2.00000
    126     -16.5720      2.00000
    127     -16.5676      2.00000
    128     -16.5534      2.00000
    129     -16.5469      2.00000
    130     -16.5373      2.00000
    131     -16.5290      2.00000
    132     -16.4808      2.00000
    133     -16.4655      2.00000
    134     -16.4342      2.00000
    135     -16.4267      2.00000
    136     -16.4026      2.00000
    137     -16.3954      2.00000
    138     -16.3620      2.00000
    139     -16.3360      2.00000
    140     -15.8401      2.00000
    141     -15.7671      2.00000
    142     -15.7423      2.00000
    143     -15.6626      2.00000
    144     -15.5777      2.00000
    145     -15.5412      2.00000
    146     -15.5151      2.00000
    147     -15.5003      2.00000
    148     -15.4553      2.00000
    149     -15.4076      2.00000
    150     -15.3878      2.00000
    151     -15.3775      2.00000
    152     -15.3621      2.00000
    153     -15.3597      2.00000
    154     -15.3419      2.00000
    155     -15.2998      2.00000
    156     -15.2888      2.00000
    157     -15.2761      2.00000
    158     -15.2442      2.00000
    159     -15.2156      2.00000
    160     -15.2067      2.00000
    161     -15.2015      2.00000
    162     -15.1968      2.00000
    163     -15.1889      2.00000
    164     -15.1793      2.00000
    165     -15.1724      2.00000
    166     -15.1659      2.00000
    167     -15.1487      2.00000
    168     -15.1375      2.00000
    169     -15.1092      2.00000
    170     -15.0938      2.00000
    171     -15.0758      2.00000
    172     -15.0676      2.00000
    173     -15.0488      2.00000
    174     -15.0396      2.00000
    175     -15.0315      2.00000
    176     -15.0084      2.00000
    177     -14.9975      2.00000
    178     -14.9858      2.00000
    179     -14.9774      2.00000
    180     -14.9557      2.00000
    181     -14.9333      2.00000
    182     -14.9216      2.00000
    183     -14.9125      2.00000
    184     -14.8948      2.00000
    185     -14.8819      2.00000
    186     -14.8668      2.00000
    187     -14.8556      2.00000
    188     -14.8465      2.00000
    189     -14.8237      2.00000
    190     -14.8177      2.00000
    191     -14.7916      2.00000
    192     -14.7674      2.00000
    193     -14.7534      2.00000
    194     -14.7320      2.00000
    195     -14.7209      2.00000
    196     -14.5519      2.00000
    197     -14.5309      2.00000
    198     -14.4536      2.00000
    199      -6.4983      2.00000
    200      -5.4366      2.00000
    201      -5.3417      2.00000
    202      -5.2472      2.00000
    203      -5.0854      2.00000
    204      -5.0781      2.00000
    205      -4.9948      2.00000
    206      -4.9777      2.00000
    207      -4.9500      2.00000
    208      -4.9293      2.00000
    209      -4.8826      2.00000
    210      -4.8021      2.00000
    211      -4.7886      2.00000
    212      -4.7453      2.00000
    213      -4.6993      2.00000
    214      -4.6773      2.00000
    215      -4.6640      2.00000
    216      -4.6017      2.00000
    217      -4.5338      2.00000
    218      -3.7429      2.00000
    219      -3.4703      2.00000
    220      -3.3827      2.00000
    221      -3.2621      2.00000
    222      -3.2035      2.00000
    223      -3.1503      2.00000
    224      -3.1287      2.00000
    225      -3.1073      2.00000
    226      -3.0917      2.00000
    227      -3.0575      2.00000
    228      -3.0152      2.00000
    229      -2.9971      2.00000
    230      -2.9601      2.00000
    231      -2.9557      2.00000
    232      -2.9421      2.00000
    233      -2.9351      2.00000
    234      -2.9031      2.00000
    235      -2.8550      2.00000
    236      -2.8374      2.00000
    237      -2.7947      2.00000
    238      -2.7725      2.00000
    239      -2.7707      2.00000
    240      -2.7421      2.00000
    241      -2.7301      2.00000
    242      -2.7218      2.00000
    243      -2.7126      2.00000
    244      -2.6993      2.00000
    245      -2.6897      2.00000
    246      -2.6711      2.00000
    247      -2.6513      2.00000
    248      -2.6335      2.00000
    249      -2.6196      2.00000
    250      -2.5930      2.00000
    251      -2.5842      2.00000
    252      -2.5800      2.00000
    253      -2.5664      2.00000
    254      -2.5335      2.00000
    255      -2.5116      2.00000
    256      -2.4885      2.00000
    257      -2.4804      2.00000
    258      -2.4435      2.00000
    259      -2.4167      2.00000
    260      -2.3962      2.00000
    261      -2.3859      2.00000
    262      -2.3721      2.00000
    263      -2.3427      2.00000
    264      -2.3346      2.00000
    265      -2.2892      2.00000
    266      -2.2787      2.00000
    267      -2.2542      2.00000
    268      -2.2179      2.00000
    269      -2.2022      2.00000
    270      -2.1904      2.00000
    271      -2.1755      2.00000
    272      -2.1473      2.00000
    273      -2.1196      2.00000
    274      -2.0815      2.00000
    275      -2.0236      2.00000
    276      -1.9364      2.00000
    277      -1.6240      2.00000
    278      -1.5192      2.00000
    279      -1.2185      2.00000
    280      -1.1367      2.00000
    281      -1.0877      2.00000
    282      -1.0511      2.00000
    283      -1.0035      2.00000
    284      -0.9917      2.00000
    285      -0.9613      2.00000
    286      -0.8660      2.00000
    287      -0.8512      2.00000
    288      -0.8397      2.00000
    289      -0.8066      2.00000
    290      -0.7814      2.00000
    291      -0.7705      2.00000
    292      -0.7395      2.00000
    293      -0.7324      2.00000
    294      -0.7181      2.00000
    295      -0.6923      2.00000
    296      -0.6820      2.00000
    297      -0.6720      2.00000
    298      -0.6409      2.00000
    299      -0.6198      2.00000
    300      -0.6085      2.00000
    301      -0.5886      2.00000
    302      -0.5574      2.00000
    303      -0.5527      2.00000
    304      -0.5458      2.00000
    305      -0.5302      2.00000
    306      -0.4916      2.00000
    307      -0.4640      2.00000
    308      -0.4617      2.00000
    309      -0.4443      2.00000
    310      -0.4254      2.00000
    311      -0.4015      2.00000
    312      -0.3777      2.00000
    313      -0.3680      2.00000
    314      -0.3656      2.00000
    315      -0.3461      2.00000
    316      -0.3339      2.00000
    317      -0.3044      2.00000
    318      -0.3022      2.00000
    319      -0.2900      2.00000
    320      -0.2833      2.00000
    321      -0.2610      2.00000
    322      -0.2355      2.00000
    323      -0.2295      2.00000
    324      -0.2242      2.00000
    325      -0.2184      2.00000
    326      -0.1964      2.00000
    327      -0.1804      2.00000
    328      -0.1642      2.00000
    329      -0.1550      2.00000
    330      -0.1354      2.00000
    331      -0.1182      2.00000
    332      -0.1177      2.00000
    333      -0.0819      2.00000
    334      -0.0732      2.00000
    335      -0.0516      2.00000
    336      -0.0209      2.00000
    337       0.0039      2.00000
    338       0.0116      2.00000
    339       0.0312      2.00000
    340       0.0428      2.00000
    341       0.0638      2.00000
    342       0.0794      2.00000
    343       0.0866      2.00000
    344       0.1192      2.00000
    345       0.1506      2.00000
    346       0.1742      2.00000
    347       0.2055      2.00000
    348       0.2154      2.00000
    349       0.2300      2.00000
    350       0.2354      2.00000
    351       0.2598      2.00000
    352       0.2793      2.00000
    353       0.3055      2.00000
    354       0.3322      2.00000
    355       0.3461      2.00000
    356       0.3793      2.00000
    357       0.4119      2.00000
    358       0.4223      2.00000
    359       0.4628      2.00000
    360       0.4754      2.00000
    361       0.4884      2.00000
    362       0.5319      2.00000
    363       0.5479      2.00000
    364       0.5589      2.00000
    365       0.6534      2.00000
    366       0.6779      2.00000
    367       0.6840      2.00000
    368       0.7035      2.00000
    369       0.7206      2.00000
    370       0.7562      2.00000
    371       0.8294      2.00000
    372       0.8583      2.00000
    373       0.9093      2.00000
    374       0.9255      2.00000
    375       0.9746      2.00000
    376       1.0047      2.00000
    377       1.0302      2.00000
    378       1.0496      2.00000
    379       1.0598      2.00000
    380       1.0899      2.00000
    381       1.1044      2.00000
    382       1.1166      2.00000
    383       1.1601      2.00000
    384       1.1644      2.00000
    385       1.1930      2.00000
    386       1.2008      2.00000
    387       1.2214      2.00000
    388       1.2411      2.00000
    389       1.2534      2.00000
    390       1.2634      2.00000
    391       1.2731      2.00000
    392       1.2868      2.00000
    393       1.2891      2.00000
    394       1.3216      2.00000
    395       1.3373      2.00000
    396       1.3483      2.00000
    397       1.3682      2.00000
    398       1.3801      2.00000
    399       1.4005      2.00000
    400       1.4036      2.00000
    401       1.4165      2.00000
    402       1.4346      2.00000
    403       1.4452      2.00000
    404       1.4703      2.00000
    405       1.4734      2.00000
    406       1.4825      2.00000
    407       1.4970      2.00000
    408       1.5105      2.00000
    409       1.5150      2.00000
    410       1.5458      2.00000
    411       1.5520      2.00000
    412       1.5703      2.00000
    413       1.6006      2.00000
    414       1.6101      2.00000
    415       1.6146      2.00000
    416       1.6270      2.00000
    417       1.6468      2.00000
    418       1.6520      2.00000
    419       1.6962      2.00000
    420       1.6986      2.00000
    421       1.7150      2.00000
    422       1.7452      2.00000
    423       1.7671      2.00000
    424       1.7849      2.00000
    425       1.7988      2.00000
    426       1.8209      2.00000
    427       1.8331      2.00000
    428       1.8773      2.00000
    429       1.9338      2.00000
    430       1.9667      2.00000
    431       1.9914      2.00000
    432       2.0464      2.00000
    433       7.2550      0.00000
    434       7.9376      0.00000
    435       8.0062      0.00000
    436       8.0730      0.00000
    437       8.0784      0.00000
    438       8.1596      0.00000
    439       8.2296      0.00000
    440       8.3572      0.00000
    441       8.3997      0.00000
    442       8.4415      0.00000
    443       8.4679      0.00000
    444       8.5189      0.00000
    445       8.5697      0.00000
    446       8.5980      0.00000
    447       8.6132      0.00000
    448       8.6253      0.00000
    449       8.6563      0.00000
    450       8.6728      0.00000
    451       8.7155      0.00000
    452       8.7411      0.00000
    453       8.7732      0.00000
    454       8.7987      0.00000
    455       8.8205      0.00000
    456       8.8276      0.00000
    457       8.8643      0.00000
    458       8.8841      0.00000
    459       8.9058      0.00000
    460       8.9135      0.00000
    461       8.9486      0.00000
    462       8.9834      0.00000
    463       8.9997      0.00000
    464       9.0067      0.00000
    465       9.0274      0.00000
    466       9.0433      0.00000
    467       9.0737      0.00000
    468       9.0912      0.00000
    469       9.1040      0.00000
    470       9.1219      0.00000
    471       9.1471      0.00000
    472       9.1613      0.00000
    473       9.1825      0.00000
    474       9.2037      0.00000
    475       9.2124      0.00000
    476       9.2243      0.00000
    477       9.2319      0.00000
    478       9.2580      0.00000
    479       9.2603      0.00000
    480       9.2716      0.00000
    481       9.3030      0.00000
    482       9.3141      0.00000
    483       9.3264      0.00000
    484       9.3375      0.00000
    485       9.3633      0.00000
    486       9.3776      0.00000
    487       9.3950      0.00000
    488       9.4039      0.00000
    489       9.4135      0.00000
    490       9.4154      0.00000
    491       9.4361      0.00000
    492       9.4422      0.00000
    493       9.4624      0.00000
    494       9.4719      0.00000
    495       9.5052      0.00000
    496       9.5128      0.00000
    497       9.5272      0.00000
    498       9.5384      0.00000
    499       9.5528      0.00000
    500       9.5707      0.00000
    501       9.5767      0.00000
    502       9.6003      0.00000
    503       9.6051      0.00000
    504       9.6169      0.00000
    505       9.6221      0.00000
    506       9.6372      0.00000
    507       9.6457      0.00000
    508       9.6605      0.00000
    509       9.6741      0.00000
    510       9.6878      0.00000
    511       9.7020      0.00000
    512       9.7078      0.00000
    513       9.7125      0.00000
    514       9.7343      0.00000
    515       9.7684      0.00000
    516       9.7863      0.00000
    517       9.8054      0.00000
    518       9.8166      0.00000
    519       9.8375      0.00000
    520       9.8520      0.00000
    521       9.8529      0.00000
    522       9.8836      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2768      2.00000
      3     -36.2289      2.00000
      4     -36.1861      2.00000
      5     -36.1611      2.00000
      6     -36.1311      2.00000
      7     -36.1109      2.00000
      8     -35.9569      2.00000
      9     -35.8981      2.00000
     10     -35.8778      2.00000
     11     -35.8571      2.00000
     12     -35.8096      2.00000
     13     -35.7747      2.00000
     14     -35.7569      2.00000
     15     -35.7451      2.00000
     16     -35.7381      2.00000
     17     -35.7242      2.00000
     18     -35.7130      2.00000
     19     -35.6930      2.00000
     20     -35.6843      2.00000
     21     -35.6616      2.00000
     22     -35.5386      2.00000
     23     -35.5342      2.00000
     24     -35.5282      2.00000
     25     -35.5210      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4317      2.00000
     29     -35.4295      2.00000
     30     -35.4263      2.00000
     31     -18.8629      2.00000
     32     -18.6570      2.00000
     33     -18.5918      2.00000
     34     -18.3848      2.00000
     35     -18.3736      2.00000
     36     -18.3297      2.00000
     37     -18.3121      2.00000
     38     -18.2627      2.00000
     39     -18.2286      2.00000
     40     -18.2066      2.00000
     41     -18.1184      2.00000
     42     -18.1030      2.00000
     43     -18.0421      2.00000
     44     -18.0282      2.00000
     45     -18.0151      2.00000
     46     -17.9923      2.00000
     47     -17.9836      2.00000
     48     -17.9172      2.00000
     49     -17.8495      2.00000
     50     -17.6530      2.00000
     51     -17.6274      2.00000
     52     -17.5772      2.00000
     53     -17.5258      2.00000
     54     -17.4848      2.00000
     55     -17.4610      2.00000
     56     -17.4390      2.00000
     57     -17.4247      2.00000
     58     -17.3945      2.00000
     59     -17.3630      2.00000
     60     -17.3391      2.00000
     61     -17.3196      2.00000
     62     -17.3014      2.00000
     63     -17.2691      2.00000
     64     -17.2297      2.00000
     65     -17.2237      2.00000
     66     -17.2193      2.00000
     67     -17.2126      2.00000
     68     -17.1954      2.00000
     69     -17.1867      2.00000
     70     -17.1713      2.00000
     71     -17.1660      2.00000
     72     -17.1328      2.00000
     73     -17.1196      2.00000
     74     -17.1031      2.00000
     75     -17.0815      2.00000
     76     -17.0672      2.00000
     77     -17.0569      2.00000
     78     -17.0433      2.00000
     79     -17.0320      2.00000
     80     -17.0276      2.00000
     81     -17.0127      2.00000
     82     -17.0088      2.00000
     83     -17.0007      2.00000
     84     -16.9889      2.00000
     85     -16.9758      2.00000
     86     -16.9689      2.00000
     87     -16.9648      2.00000
     88     -16.9617      2.00000
     89     -16.9517      2.00000
     90     -16.9382      2.00000
     91     -16.9195      2.00000
     92     -16.9139      2.00000
     93     -16.8912      2.00000
     94     -16.8868      2.00000
     95     -16.8764      2.00000
     96     -16.8657      2.00000
     97     -16.8534      2.00000
     98     -16.8433      2.00000
     99     -16.8424      2.00000
    100     -16.8254      2.00000
    101     -16.8211      2.00000
    102     -16.8130      2.00000
    103     -16.7917      2.00000
    104     -16.7886      2.00000
    105     -16.7873      2.00000
    106     -16.7769      2.00000
    107     -16.7680      2.00000
    108     -16.7559      2.00000
    109     -16.7489      2.00000
    110     -16.7390      2.00000
    111     -16.7346      2.00000
    112     -16.7221      2.00000
    113     -16.7092      2.00000
    114     -16.6966      2.00000
    115     -16.6941      2.00000
    116     -16.6878      2.00000
    117     -16.6790      2.00000
    118     -16.6613      2.00000
    119     -16.6456      2.00000
    120     -16.6357      2.00000
    121     -16.6253      2.00000
    122     -16.6145      2.00000
    123     -16.5942      2.00000
    124     -16.5921      2.00000
    125     -16.5766      2.00000
    126     -16.5678      2.00000
    127     -16.5647      2.00000
    128     -16.5518      2.00000
    129     -16.5457      2.00000
    130     -16.5382      2.00000
    131     -16.5274      2.00000
    132     -16.4886      2.00000
    133     -16.4654      2.00000
    134     -16.4350      2.00000
    135     -16.4288      2.00000
    136     -16.3990      2.00000
    137     -16.3954      2.00000
    138     -16.3631      2.00000
    139     -16.3347      2.00000
    140     -15.8346      2.00000
    141     -15.7525      2.00000
    142     -15.7316      2.00000
    143     -15.6801      2.00000
    144     -15.5896      2.00000
    145     -15.5498      2.00000
    146     -15.5298      2.00000
    147     -15.5012      2.00000
    148     -15.4325      2.00000
    149     -15.4071      2.00000
    150     -15.3937      2.00000
    151     -15.3847      2.00000
    152     -15.3774      2.00000
    153     -15.3462      2.00000
    154     -15.3285      2.00000
    155     -15.3158      2.00000
    156     -15.2880      2.00000
    157     -15.2659      2.00000
    158     -15.2398      2.00000
    159     -15.2205      2.00000
    160     -15.2159      2.00000
    161     -15.1961      2.00000
    162     -15.1944      2.00000
    163     -15.1822      2.00000
    164     -15.1780      2.00000
    165     -15.1724      2.00000
    166     -15.1636      2.00000
    167     -15.1580      2.00000
    168     -15.1359      2.00000
    169     -15.1097      2.00000
    170     -15.0964      2.00000
    171     -15.0773      2.00000
    172     -15.0666      2.00000
    173     -15.0472      2.00000
    174     -15.0402      2.00000
    175     -15.0253      2.00000
    176     -15.0036      2.00000
    177     -14.9981      2.00000
    178     -14.9894      2.00000
    179     -14.9743      2.00000
    180     -14.9574      2.00000
    181     -14.9345      2.00000
    182     -14.9236      2.00000
    183     -14.9092      2.00000
    184     -14.8936      2.00000
    185     -14.8885      2.00000
    186     -14.8664      2.00000
    187     -14.8545      2.00000
    188     -14.8405      2.00000
    189     -14.8285      2.00000
    190     -14.8190      2.00000
    191     -14.7888      2.00000
    192     -14.7641      2.00000
    193     -14.7574      2.00000
    194     -14.7319      2.00000
    195     -14.7212      2.00000
    196     -14.5523      2.00000
    197     -14.5307      2.00000
    198     -14.4536      2.00000
    199      -6.4966      2.00000
    200      -5.4280      2.00000
    201      -5.3142      2.00000
    202      -5.2977      2.00000
    203      -5.0876      2.00000
    204      -5.0742      2.00000
    205      -4.9878      2.00000
    206      -4.9609      2.00000
    207      -4.9561      2.00000
    208      -4.9327      2.00000
    209      -4.8804      2.00000
    210      -4.7992      2.00000
    211      -4.7893      2.00000
    212      -4.7485      2.00000
    213      -4.7014      2.00000
    214      -4.6738      2.00000
    215      -4.6651      2.00000
    216      -4.6030      2.00000
    217      -4.5345      2.00000
    218      -3.6803      2.00000
    219      -3.4945      2.00000
    220      -3.3990      2.00000
    221      -3.2729      2.00000
    222      -3.2474      2.00000
    223      -3.1881      2.00000
    224      -3.1400      2.00000
    225      -3.0895      2.00000
    226      -3.0714      2.00000
    227      -3.0447      2.00000
    228      -3.0071      2.00000
    229      -2.9827      2.00000
    230      -2.9770      2.00000
    231      -2.9638      2.00000
    232      -2.9566      2.00000
    233      -2.9160      2.00000
    234      -2.9015      2.00000
    235      -2.8620      2.00000
    236      -2.8268      2.00000
    237      -2.8017      2.00000
    238      -2.7919      2.00000
    239      -2.7673      2.00000
    240      -2.7351      2.00000
    241      -2.7263      2.00000
    242      -2.7203      2.00000
    243      -2.7146      2.00000
    244      -2.7009      2.00000
    245      -2.6922      2.00000
    246      -2.6843      2.00000
    247      -2.6496      2.00000
    248      -2.6326      2.00000
    249      -2.6184      2.00000
    250      -2.5893      2.00000
    251      -2.5817      2.00000
    252      -2.5645      2.00000
    253      -2.5549      2.00000
    254      -2.5372      2.00000
    255      -2.5118      2.00000
    256      -2.4941      2.00000
    257      -2.4746      2.00000
    258      -2.4435      2.00000
    259      -2.4195      2.00000
    260      -2.3874      2.00000
    261      -2.3838      2.00000
    262      -2.3724      2.00000
    263      -2.3405      2.00000
    264      -2.3293      2.00000
    265      -2.3050      2.00000
    266      -2.2821      2.00000
    267      -2.2476      2.00000
    268      -2.2167      2.00000
    269      -2.2009      2.00000
    270      -2.1817      2.00000
    271      -2.1747      2.00000
    272      -2.1429      2.00000
    273      -2.1218      2.00000
    274      -2.0841      2.00000
    275      -2.0213      2.00000
    276      -1.9379      2.00000
    277      -1.6240      2.00000
    278      -1.4757      2.00000
    279      -1.2210      2.00000
    280      -1.1624      2.00000
    281      -1.0976      2.00000
    282      -1.0741      2.00000
    283      -0.9953      2.00000
    284      -0.9865      2.00000
    285      -0.9522      2.00000
    286      -0.8787      2.00000
    287      -0.8533      2.00000
    288      -0.8404      2.00000
    289      -0.7998      2.00000
    290      -0.7886      2.00000
    291      -0.7649      2.00000
    292      -0.7423      2.00000
    293      -0.7349      2.00000
    294      -0.7254      2.00000
    295      -0.6888      2.00000
    296      -0.6731      2.00000
    297      -0.6572      2.00000
    298      -0.6457      2.00000
    299      -0.6308      2.00000
    300      -0.6207      2.00000
    301      -0.5966      2.00000
    302      -0.5615      2.00000
    303      -0.5489      2.00000
    304      -0.5431      2.00000
    305      -0.5353      2.00000
    306      -0.4926      2.00000
    307      -0.4772      2.00000
    308      -0.4532      2.00000
    309      -0.4493      2.00000
    310      -0.4218      2.00000
    311      -0.3900      2.00000
    312      -0.3884      2.00000
    313      -0.3806      2.00000
    314      -0.3621      2.00000
    315      -0.3384      2.00000
    316      -0.3221      2.00000
    317      -0.3066      2.00000
    318      -0.2995      2.00000
    319      -0.2844      2.00000
    320      -0.2760      2.00000
    321      -0.2662      2.00000
    322      -0.2437      2.00000
    323      -0.2341      2.00000
    324      -0.2254      2.00000
    325      -0.2101      2.00000
    326      -0.2057      2.00000
    327      -0.1785      2.00000
    328      -0.1570      2.00000
    329      -0.1527      2.00000
    330      -0.1402      2.00000
    331      -0.1157      2.00000
    332      -0.1119      2.00000
    333      -0.0823      2.00000
    334      -0.0685      2.00000
    335      -0.0399      2.00000
    336      -0.0139      2.00000
    337      -0.0043      2.00000
    338       0.0144      2.00000
    339       0.0231      2.00000
    340       0.0480      2.00000
    341       0.0655      2.00000
    342       0.0734      2.00000
    343       0.0758      2.00000
    344       0.1376      2.00000
    345       0.1562      2.00000
    346       0.1618      2.00000
    347       0.2019      2.00000
    348       0.2102      2.00000
    349       0.2295      2.00000
    350       0.2450      2.00000
    351       0.2543      2.00000
    352       0.2780      2.00000
    353       0.3088      2.00000
    354       0.3351      2.00000
    355       0.3406      2.00000
    356       0.3855      2.00000
    357       0.4066      2.00000
    358       0.4310      2.00000
    359       0.4493      2.00000
    360       0.4814      2.00000
    361       0.4913      2.00000
    362       0.5182      2.00000
    363       0.5508      2.00000
    364       0.5606      2.00000
    365       0.6500      2.00000
    366       0.6821      2.00000
    367       0.6970      2.00000
    368       0.7108      2.00000
    369       0.7250      2.00000
    370       0.7588      2.00000
    371       0.8417      2.00000
    372       0.8639      2.00000
    373       0.9100      2.00000
    374       0.9450      2.00000
    375       0.9599      2.00000
    376       1.0009      2.00000
    377       1.0175      2.00000
    378       1.0419      2.00000
    379       1.0598      2.00000
    380       1.0939      2.00000
    381       1.1072      2.00000
    382       1.1280      2.00000
    383       1.1490      2.00000
    384       1.1505      2.00000
    385       1.1772      2.00000
    386       1.2128      2.00000
    387       1.2239      2.00000
    388       1.2442      2.00000
    389       1.2487      2.00000
    390       1.2591      2.00000
    391       1.2664      2.00000
    392       1.2884      2.00000
    393       1.3035      2.00000
    394       1.3292      2.00000
    395       1.3343      2.00000
    396       1.3464      2.00000
    397       1.3753      2.00000
    398       1.3815      2.00000
    399       1.3915      2.00000
    400       1.4111      2.00000
    401       1.4170      2.00000
    402       1.4335      2.00000
    403       1.4432      2.00000
    404       1.4545      2.00000
    405       1.4690      2.00000
    406       1.4838      2.00000
    407       1.4939      2.00000
    408       1.5063      2.00000
    409       1.5202      2.00000
    410       1.5337      2.00000
    411       1.5558      2.00000
    412       1.5807      2.00000
    413       1.5903      2.00000
    414       1.6126      2.00000
    415       1.6205      2.00000
    416       1.6269      2.00000
    417       1.6439      2.00000
    418       1.6667      2.00000
    419       1.6875      2.00000
    420       1.7064      2.00000
    421       1.7222      2.00000
    422       1.7469      2.00000
    423       1.7608      2.00000
    424       1.7874      2.00000
    425       1.8040      2.00000
    426       1.8207      2.00000
    427       1.8329      2.00000
    428       1.8775      2.00000
    429       1.9321      2.00000
    430       1.9677      2.00000
    431       1.9909      2.00000
    432       2.0450      2.00000
    433       7.2633      0.00000
    434       7.8717      0.00000
    435       8.0171      0.00000
    436       8.0900      0.00000
    437       8.1036      0.00000
    438       8.1320      0.00000
    439       8.2828      0.00000
    440       8.3778      0.00000
    441       8.3802      0.00000
    442       8.4403      0.00000
    443       8.4667      0.00000
    444       8.5053      0.00000
    445       8.5319      0.00000
    446       8.5796      0.00000
    447       8.6286      0.00000
    448       8.6471      0.00000
    449       8.6737      0.00000
    450       8.7070      0.00000
    451       8.7462      0.00000
    452       8.7476      0.00000
    453       8.7562      0.00000
    454       8.7863      0.00000
    455       8.8211      0.00000
    456       8.8426      0.00000
    457       8.8788      0.00000
    458       8.8935      0.00000
    459       8.9117      0.00000
    460       8.9253      0.00000
    461       8.9406      0.00000
    462       8.9452      0.00000
    463       8.9857      0.00000
    464       9.0089      0.00000
    465       9.0352      0.00000
    466       9.0387      0.00000
    467       9.0628      0.00000
    468       9.0825      0.00000
    469       9.1046      0.00000
    470       9.1140      0.00000
    471       9.1358      0.00000
    472       9.1462      0.00000
    473       9.1653      0.00000
    474       9.1783      0.00000
    475       9.1939      0.00000
    476       9.2175      0.00000
    477       9.2267      0.00000
    478       9.2447      0.00000
    479       9.2710      0.00000
    480       9.2847      0.00000
    481       9.2979      0.00000
    482       9.3113      0.00000
    483       9.3273      0.00000
    484       9.3415      0.00000
    485       9.3600      0.00000
    486       9.3651      0.00000
    487       9.3778      0.00000
    488       9.3810      0.00000
    489       9.4044      0.00000
    490       9.4227      0.00000
    491       9.4393      0.00000
    492       9.4525      0.00000
    493       9.4552      0.00000
    494       9.4926      0.00000
    495       9.5078      0.00000
    496       9.5174      0.00000
    497       9.5302      0.00000
    498       9.5527      0.00000
    499       9.5568      0.00000
    500       9.5616      0.00000
    501       9.5779      0.00000
    502       9.5947      0.00000
    503       9.5975      0.00000
    504       9.6074      0.00000
    505       9.6269      0.00000
    506       9.6351      0.00000
    507       9.6429      0.00000
    508       9.6529      0.00000
    509       9.6743      0.00000
    510       9.6914      0.00000
    511       9.6980      0.00000
    512       9.7168      0.00000
    513       9.7213      0.00000
    514       9.7428      0.00000
    515       9.7552      0.00000
    516       9.7675      0.00000
    517       9.8122      0.00000
    518       9.8283      0.00000
    519       9.8447      0.00000
    520       9.8564      0.00000
    521       9.8624      0.00000
    522       9.8829      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2768      2.00000
      3     -36.2289      2.00000
      4     -36.1861      2.00000
      5     -36.1611      2.00000
      6     -36.1311      2.00000
      7     -36.1109      2.00000
      8     -35.9569      2.00000
      9     -35.8981      2.00000
     10     -35.8778      2.00000
     11     -35.8571      2.00000
     12     -35.8096      2.00000
     13     -35.7747      2.00000
     14     -35.7569      2.00000
     15     -35.7451      2.00000
     16     -35.7381      2.00000
     17     -35.7242      2.00000
     18     -35.7130      2.00000
     19     -35.6930      2.00000
     20     -35.6843      2.00000
     21     -35.6616      2.00000
     22     -35.5386      2.00000
     23     -35.5342      2.00000
     24     -35.5282      2.00000
     25     -35.5210      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4317      2.00000
     29     -35.4295      2.00000
     30     -35.4263      2.00000
     31     -18.8444      2.00000
     32     -18.6584      2.00000
     33     -18.6081      2.00000
     34     -18.3924      2.00000
     35     -18.3785      2.00000
     36     -18.3388      2.00000
     37     -18.2917      2.00000
     38     -18.2736      2.00000
     39     -18.2346      2.00000
     40     -18.2077      2.00000
     41     -18.1165      2.00000
     42     -18.1005      2.00000
     43     -18.0381      2.00000
     44     -18.0367      2.00000
     45     -18.0183      2.00000
     46     -17.9991      2.00000
     47     -17.9792      2.00000
     48     -17.9094      2.00000
     49     -17.8506      2.00000
     50     -17.6748      2.00000
     51     -17.5782      2.00000
     52     -17.5544      2.00000
     53     -17.5274      2.00000
     54     -17.5139      2.00000
     55     -17.4776      2.00000
     56     -17.4166      2.00000
     57     -17.4014      2.00000
     58     -17.3812      2.00000
     59     -17.3547      2.00000
     60     -17.3394      2.00000
     61     -17.3284      2.00000
     62     -17.3133      2.00000
     63     -17.2902      2.00000
     64     -17.2395      2.00000
     65     -17.2176      2.00000
     66     -17.2148      2.00000
     67     -17.2097      2.00000
     68     -17.1917      2.00000
     69     -17.1783      2.00000
     70     -17.1770      2.00000
     71     -17.1641      2.00000
     72     -17.1393      2.00000
     73     -17.1279      2.00000
     74     -17.1130      2.00000
     75     -17.0873      2.00000
     76     -17.0758      2.00000
     77     -17.0631      2.00000
     78     -17.0420      2.00000
     79     -17.0335      2.00000
     80     -17.0220      2.00000
     81     -17.0152      2.00000
     82     -17.0090      2.00000
     83     -16.9981      2.00000
     84     -16.9834      2.00000
     85     -16.9726      2.00000
     86     -16.9657      2.00000
     87     -16.9555      2.00000
     88     -16.9526      2.00000
     89     -16.9491      2.00000
     90     -16.9324      2.00000
     91     -16.9227      2.00000
     92     -16.9166      2.00000
     93     -16.9005      2.00000
     94     -16.8952      2.00000
     95     -16.8848      2.00000
     96     -16.8655      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8357      2.00000
    100     -16.8275      2.00000
    101     -16.8207      2.00000
    102     -16.8051      2.00000
    103     -16.7921      2.00000
    104     -16.7848      2.00000
    105     -16.7791      2.00000
    106     -16.7757      2.00000
    107     -16.7677      2.00000
    108     -16.7640      2.00000
    109     -16.7423      2.00000
    110     -16.7354      2.00000
    111     -16.7281      2.00000
    112     -16.7195      2.00000
    113     -16.7081      2.00000
    114     -16.6984      2.00000
    115     -16.6972      2.00000
    116     -16.6804      2.00000
    117     -16.6754      2.00000
    118     -16.6713      2.00000
    119     -16.6491      2.00000
    120     -16.6401      2.00000
    121     -16.6224      2.00000
    122     -16.6147      2.00000
    123     -16.5966      2.00000
    124     -16.5906      2.00000
    125     -16.5832      2.00000
    126     -16.5696      2.00000
    127     -16.5642      2.00000
    128     -16.5508      2.00000
    129     -16.5431      2.00000
    130     -16.5403      2.00000
    131     -16.5305      2.00000
    132     -16.4839      2.00000
    133     -16.4660      2.00000
    134     -16.4309      2.00000
    135     -16.4291      2.00000
    136     -16.3982      2.00000
    137     -16.3978      2.00000
    138     -16.3639      2.00000
    139     -16.3341      2.00000
    140     -15.8552      2.00000
    141     -15.7380      2.00000
    142     -15.7257      2.00000
    143     -15.6719      2.00000
    144     -15.5911      2.00000
    145     -15.5508      2.00000
    146     -15.5346      2.00000
    147     -15.4820      2.00000
    148     -15.4520      2.00000
    149     -15.4089      2.00000
    150     -15.4071      2.00000
    151     -15.3744      2.00000
    152     -15.3556      2.00000
    153     -15.3409      2.00000
    154     -15.3329      2.00000
    155     -15.3231      2.00000
    156     -15.2902      2.00000
    157     -15.2742      2.00000
    158     -15.2402      2.00000
    159     -15.2183      2.00000
    160     -15.2074      2.00000
    161     -15.2049      2.00000
    162     -15.1950      2.00000
    163     -15.1904      2.00000
    164     -15.1731      2.00000
    165     -15.1692      2.00000
    166     -15.1676      2.00000
    167     -15.1608      2.00000
    168     -15.1309      2.00000
    169     -15.1078      2.00000
    170     -15.0931      2.00000
    171     -15.0809      2.00000
    172     -15.0695      2.00000
    173     -15.0464      2.00000
    174     -15.0419      2.00000
    175     -15.0247      2.00000
    176     -15.0074      2.00000
    177     -14.9962      2.00000
    178     -14.9832      2.00000
    179     -14.9782      2.00000
    180     -14.9580      2.00000
    181     -14.9348      2.00000
    182     -14.9206      2.00000
    183     -14.9136      2.00000
    184     -14.8898      2.00000
    185     -14.8872      2.00000
    186     -14.8640      2.00000
    187     -14.8571      2.00000
    188     -14.8449      2.00000
    189     -14.8245      2.00000
    190     -14.8195      2.00000
    191     -14.7910      2.00000
    192     -14.7664      2.00000
    193     -14.7554      2.00000
    194     -14.7318      2.00000
    195     -14.7227      2.00000
    196     -14.5516      2.00000
    197     -14.5302      2.00000
    198     -14.4541      2.00000
    199      -6.4925      2.00000
    200      -5.4347      2.00000
    201      -5.3540      2.00000
    202      -5.2451      2.00000
    203      -5.0802      2.00000
    204      -5.0798      2.00000
    205      -4.9865      2.00000
    206      -4.9669      2.00000
    207      -4.9644      2.00000
    208      -4.9333      2.00000
    209      -4.8772      2.00000
    210      -4.7976      2.00000
    211      -4.7909      2.00000
    212      -4.7493      2.00000
    213      -4.7081      2.00000
    214      -4.6745      2.00000
    215      -4.6596      2.00000
    216      -4.5991      2.00000
    217      -4.5354      2.00000
    218      -3.6822      2.00000
    219      -3.4485      2.00000
    220      -3.3968      2.00000
    221      -3.2746      2.00000
    222      -3.2408      2.00000
    223      -3.1578      2.00000
    224      -3.1077      2.00000
    225      -3.0972      2.00000
    226      -3.0794      2.00000
    227      -3.0733      2.00000
    228      -3.0149      2.00000
    229      -2.9980      2.00000
    230      -2.9774      2.00000
    231      -2.9578      2.00000
    232      -2.9354      2.00000
    233      -2.9189      2.00000
    234      -2.9004      2.00000
    235      -2.8640      2.00000
    236      -2.8266      2.00000
    237      -2.8171      2.00000
    238      -2.7879      2.00000
    239      -2.7632      2.00000
    240      -2.7508      2.00000
    241      -2.7447      2.00000
    242      -2.7317      2.00000
    243      -2.7187      2.00000
    244      -2.7040      2.00000
    245      -2.6959      2.00000
    246      -2.6668      2.00000
    247      -2.6605      2.00000
    248      -2.6324      2.00000
    249      -2.6160      2.00000
    250      -2.5925      2.00000
    251      -2.5758      2.00000
    252      -2.5692      2.00000
    253      -2.5563      2.00000
    254      -2.5515      2.00000
    255      -2.5104      2.00000
    256      -2.4928      2.00000
    257      -2.4749      2.00000
    258      -2.4410      2.00000
    259      -2.4120      2.00000
    260      -2.3958      2.00000
    261      -2.3893      2.00000
    262      -2.3754      2.00000
    263      -2.3416      2.00000
    264      -2.3333      2.00000
    265      -2.3005      2.00000
    266      -2.2808      2.00000
    267      -2.2541      2.00000
    268      -2.2221      2.00000
    269      -2.2031      2.00000
    270      -2.1864      2.00000
    271      -2.1807      2.00000
    272      -2.1464      2.00000
    273      -2.1201      2.00000
    274      -2.0785      2.00000
    275      -2.0168      2.00000
    276      -1.9368      2.00000
    277      -1.6254      2.00000
    278      -1.5413      2.00000
    279      -1.2258      2.00000
    280      -1.1334      2.00000
    281      -1.0821      2.00000
    282      -1.0421      2.00000
    283      -0.9833      2.00000
    284      -0.9746      2.00000
    285      -0.9538      2.00000
    286      -0.8986      2.00000
    287      -0.8684      2.00000
    288      -0.8174      2.00000
    289      -0.8083      2.00000
    290      -0.7844      2.00000
    291      -0.7672      2.00000
    292      -0.7615      2.00000
    293      -0.7189      2.00000
    294      -0.7159      2.00000
    295      -0.6973      2.00000
    296      -0.6849      2.00000
    297      -0.6751      2.00000
    298      -0.6490      2.00000
    299      -0.6296      2.00000
    300      -0.6214      2.00000
    301      -0.6093      2.00000
    302      -0.5578      2.00000
    303      -0.5469      2.00000
    304      -0.5381      2.00000
    305      -0.5214      2.00000
    306      -0.4911      2.00000
    307      -0.4682      2.00000
    308      -0.4554      2.00000
    309      -0.4413      2.00000
    310      -0.4252      2.00000
    311      -0.3817      2.00000
    312      -0.3782      2.00000
    313      -0.3738      2.00000
    314      -0.3549      2.00000
    315      -0.3459      2.00000
    316      -0.3185      2.00000
    317      -0.3094      2.00000
    318      -0.2977      2.00000
    319      -0.2890      2.00000
    320      -0.2778      2.00000
    321      -0.2655      2.00000
    322      -0.2457      2.00000
    323      -0.2345      2.00000
    324      -0.2233      2.00000
    325      -0.2121      2.00000
    326      -0.2070      2.00000
    327      -0.1806      2.00000
    328      -0.1680      2.00000
    329      -0.1403      2.00000
    330      -0.1290      2.00000
    331      -0.1236      2.00000
    332      -0.1158      2.00000
    333      -0.0889      2.00000
    334      -0.0663      2.00000
    335      -0.0556      2.00000
    336      -0.0142      2.00000
    337       0.0071      2.00000
    338       0.0119      2.00000
    339       0.0289      2.00000
    340       0.0465      2.00000
    341       0.0743      2.00000
    342       0.0835      2.00000
    343       0.0886      2.00000
    344       0.1236      2.00000
    345       0.1575      2.00000
    346       0.1699      2.00000
    347       0.1985      2.00000
    348       0.2149      2.00000
    349       0.2230      2.00000
    350       0.2453      2.00000
    351       0.2517      2.00000
    352       0.2797      2.00000
    353       0.3047      2.00000
    354       0.3362      2.00000
    355       0.3496      2.00000
    356       0.3841      2.00000
    357       0.4078      2.00000
    358       0.4243      2.00000
    359       0.4537      2.00000
    360       0.4772      2.00000
    361       0.4929      2.00000
    362       0.5261      2.00000
    363       0.5509      2.00000
    364       0.5554      2.00000
    365       0.6512      2.00000
    366       0.6604      2.00000
    367       0.6797      2.00000
    368       0.7073      2.00000
    369       0.7233      2.00000
    370       0.8176      2.00000
    371       0.8427      2.00000
    372       0.8665      2.00000
    373       0.9130      2.00000
    374       0.9235      2.00000
    375       0.9564      2.00000
    376       1.0000      2.00000
    377       1.0196      2.00000
    378       1.0448      2.00000
    379       1.0484      2.00000
    380       1.0787      2.00000
    381       1.0894      2.00000
    382       1.1038      2.00000
    383       1.1481      2.00000
    384       1.1735      2.00000
    385       1.1981      2.00000
    386       1.2114      2.00000
    387       1.2257      2.00000
    388       1.2440      2.00000
    389       1.2499      2.00000
    390       1.2587      2.00000
    391       1.2723      2.00000
    392       1.2838      2.00000
    393       1.2957      2.00000
    394       1.3281      2.00000
    395       1.3413      2.00000
    396       1.3470      2.00000
    397       1.3727      2.00000
    398       1.3952      2.00000
    399       1.3960      2.00000
    400       1.4073      2.00000
    401       1.4181      2.00000
    402       1.4314      2.00000
    403       1.4337      2.00000
    404       1.4652      2.00000
    405       1.4723      2.00000
    406       1.4802      2.00000
    407       1.5099      2.00000
    408       1.5146      2.00000
    409       1.5235      2.00000
    410       1.5344      2.00000
    411       1.5568      2.00000
    412       1.5730      2.00000
    413       1.5975      2.00000
    414       1.6093      2.00000
    415       1.6156      2.00000
    416       1.6246      2.00000
    417       1.6464      2.00000
    418       1.6634      2.00000
    419       1.6926      2.00000
    420       1.7015      2.00000
    421       1.7134      2.00000
    422       1.7360      2.00000
    423       1.7663      2.00000
    424       1.7813      2.00000
    425       1.8046      2.00000
    426       1.8197      2.00000
    427       1.8383      2.00000
    428       1.8732      2.00000
    429       1.9343      2.00000
    430       1.9681      2.00000
    431       1.9914      2.00000
    432       2.0450      2.00000
    433       7.2131      0.00000
    434       7.9299      0.00000
    435       7.9926      0.00000
    436       8.0632      0.00000
    437       8.1028      0.00000
    438       8.1371      0.00000
    439       8.2708      0.00000
    440       8.3358      0.00000
    441       8.3977      0.00000
    442       8.4709      0.00000
    443       8.4925      0.00000
    444       8.5164      0.00000
    445       8.5665      0.00000
    446       8.6015      0.00000
    447       8.6071      0.00000
    448       8.6313      0.00000
    449       8.6644      0.00000
    450       8.6928      0.00000
    451       8.7117      0.00000
    452       8.7414      0.00000
    453       8.7632      0.00000
    454       8.8039      0.00000
    455       8.8239      0.00000
    456       8.8476      0.00000
    457       8.8552      0.00000
    458       8.8802      0.00000
    459       8.8973      0.00000
    460       8.9457      0.00000
    461       8.9614      0.00000
    462       8.9768      0.00000
    463       8.9972      0.00000
    464       9.0165      0.00000
    465       9.0310      0.00000
    466       9.0457      0.00000
    467       9.0543      0.00000
    468       9.0932      0.00000
    469       9.1084      0.00000
    470       9.1378      0.00000
    471       9.1462      0.00000
    472       9.1609      0.00000
    473       9.1884      0.00000
    474       9.1943      0.00000
    475       9.2174      0.00000
    476       9.2244      0.00000
    477       9.2321      0.00000
    478       9.2402      0.00000
    479       9.2508      0.00000
    480       9.2656      0.00000
    481       9.2956      0.00000
    482       9.3034      0.00000
    483       9.3318      0.00000
    484       9.3446      0.00000
    485       9.3606      0.00000
    486       9.3663      0.00000
    487       9.3698      0.00000
    488       9.3938      0.00000
    489       9.4021      0.00000
    490       9.4101      0.00000
    491       9.4252      0.00000
    492       9.4332      0.00000
    493       9.4669      0.00000
    494       9.4749      0.00000
    495       9.4991      0.00000
    496       9.5220      0.00000
    497       9.5402      0.00000
    498       9.5449      0.00000
    499       9.5683      0.00000
    500       9.5746      0.00000
    501       9.5859      0.00000
    502       9.5977      0.00000
    503       9.6002      0.00000
    504       9.6145      0.00000
    505       9.6288      0.00000
    506       9.6490      0.00000
    507       9.6540      0.00000
    508       9.6666      0.00000
    509       9.6866      0.00000
    510       9.7002      0.00000
    511       9.7052      0.00000
    512       9.7160      0.00000
    513       9.7233      0.00000
    514       9.7423      0.00000
    515       9.7589      0.00000
    516       9.7819      0.00000
    517       9.8018      0.00000
    518       9.8099      0.00000
    519       9.8274      0.00000
    520       9.8512      0.00000
    521       9.8620      0.00000
    522       9.8727      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.283  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.07984-16759.55189-15823.78387     9.07045    -3.29690   -53.40655
  Hartree  5565.29325  5661.95575  6098.49657     5.90613     4.16272   -25.48677
  E(xc)   -4054.07215 -4053.37963 -4049.02596     0.14258    -0.25015    -0.11710
  Local   -1895.26660 -2166.73844 -3466.54886   -10.77694    -8.11926    73.03904
  n-local -2183.64573 -2183.07975 -2200.08239     0.39873     0.99366    -0.75015
  augment  1164.21777  1163.42080  1164.53439    -0.35544     0.30143     0.50060
  Kinetic 15141.14615 15123.50721 15063.70521    -7.45295     5.08947     6.03338
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50366   -49.96246   -48.80142    -3.06743    -1.11904    -0.18754
  in kB     -47.43042   -48.85694   -47.72159    -2.99956    -1.09428    -0.18339
  external pressure =      -48.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.370E+01 0.101E+03   -.113E+03 0.596E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.516E-03 -.253E-03 0.417E-03
   0.971E+02 0.447E+01 0.982E+02   -.117E+03 0.350E+01 -.125E+03   0.201E+02 -.797E+01 0.265E+02   0.613E-03 0.286E-03 -.164E-03
   0.107E+03 0.845E+01 0.907E+02   -.125E+03 0.170E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.108E-03 -.528E-03 -.804E-04
   -.886E+02 0.436E+01 -.978E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   -.220E-03 -.907E-04 -.311E-03
   -.113E+03 0.395E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.905E+01 -.274E+02   -.191E-04 0.666E-04 0.332E-04
   -.898E+02 -.125E+01 -.994E+02   0.107E+03 -.930E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.138E-03 -.365E-03 -.416E-03
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.888E+00 0.199E+02 0.265E+02   0.283E-03 -.226E-03 0.418E-03
   -.549E+02 0.760E+02 0.994E+02   0.586E+02 -.966E+02 -.127E+03   -.365E+01 0.206E+02 0.271E+02   -.357E-03 0.154E-03 -.290E-03
   -.634E+02 0.898E+02 0.846E+02   0.638E+02 -.110E+03 -.109E+03   -.350E+00 0.202E+02 0.249E+02   0.476E-03 0.300E-03 -.485E-03
   0.400E+02 -.736E+02 -.100E+03   -.389E+02 0.933E+02 0.127E+03   -.116E+01 -.196E+02 -.266E+02   -.385E-03 -.252E-03 -.547E-03
   0.678E+02 -.887E+02 -.105E+03   -.707E+02 0.109E+03 0.132E+03   0.291E+01 -.206E+02 -.275E+02   -.270E-04 -.398E-03 -.376E-03
   0.451E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.467E+00 -.197E+02 -.275E+02   -.941E-05 0.124E-03 -.623E-03
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.983E+01 0.269E+02   0.618E-04 0.743E-04 0.352E-03
   -.356E+02 -.834E+02 0.988E+02   0.523E+02 0.925E+02 -.127E+03   -.167E+02 -.913E+01 0.279E+02   0.780E-04 0.953E-04 -.257E-03
   -.435E+02 -.930E+02 0.105E+03   0.604E+02 0.101E+03 -.131E+03   -.168E+02 -.847E+01 0.264E+02   -.361E-03 -.379E-03 -.480E-03
   0.407E+02 0.689E+02 -.104E+03   -.577E+02 -.765E+02 0.132E+03   0.170E+02 0.751E+01 -.272E+02   0.134E-03 -.117E-03 -.264E-03
   0.555E+02 0.698E+02 -.102E+03   -.736E+02 -.768E+02 0.130E+03   0.182E+02 0.714E+01 -.286E+02   0.929E-03 0.251E-02 0.249E-03
   0.413E+02 0.763E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.868E+01 -.279E+02   -.291E-03 0.112E-03 -.402E-03
   -.913E+02 -.522E+01 0.101E+03   0.109E+03 -.403E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.158E-03 -.503E-03 0.158E-02
   -.100E+03 -.724E+00 0.981E+02   0.116E+03 -.880E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   0.118E-03 -.148E-03 0.814E-03
   -.913E+02 -.713E+00 0.104E+03   0.108E+03 -.892E+01 -.131E+03   -.169E+02 0.963E+01 0.264E+02   -.530E-03 -.123E-03 -.271E-02
   0.856E+02 0.867E+00 -.102E+03   -.102E+03 0.966E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.391E-04 -.581E-03 0.196E-02
   0.891E+02 0.191E+01 -.912E+02   -.104E+03 0.877E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.630E-03 -.313E-03 0.749E-03
   0.847E+02 0.613E+01 -.100E+03   -.101E+03 0.374E+01 0.129E+03   0.163E+02 -.987E+01 -.281E+02   -.499E-03 0.187E-04 -.208E-02
   0.516E+02 -.783E+02 0.100E+03   -.517E+02 0.983E+02 -.127E+03   0.465E-01 -.199E+02 0.272E+02   -.931E-04 0.346E-03 0.189E-02
   0.579E+02 -.819E+02 0.995E+02   -.579E+02 0.102E+03 -.128E+03   -.231E-01 -.196E+02 0.283E+02   -.709E-04 0.273E-03 0.105E-02
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.133E+00 -.196E+02 0.266E+02   0.164E-03 -.311E-03 -.251E-02
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.140E+01 0.194E+02 -.272E+02   0.198E-03 0.115E-03 0.203E-02
   -.494E+02 0.809E+02 -.846E+02   0.463E+02 -.100E+03 0.110E+03   0.311E+01 0.195E+02 -.255E+02   0.738E-03 -.531E-03 0.829E-03
   -.502E+02 0.767E+02 -.990E+02   0.496E+02 -.967E+02 0.127E+03   0.604E+00 0.200E+02 -.281E+02   -.159E-03 -.817E-03 -.158E-02
   0.431E+02 0.842E+02 0.100E+03   -.600E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.552E-03 -.397E-03 0.135E-02
   0.520E+02 0.611E+02 0.108E+03   -.673E+02 -.707E+02 -.134E+03   0.153E+02 0.958E+01 0.261E+02   -.793E-03 -.172E-02 0.130E-02
   0.464E+02 0.811E+02 0.996E+02   -.637E+02 -.913E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.400E-03 0.269E-04 -.248E-02
   -.448E+02 -.765E+02 -.100E+03   0.625E+02 0.858E+02 0.127E+03   -.176E+02 -.932E+01 -.269E+02   -.368E-03 0.212E-03 0.179E-02
   -.497E+02 -.794E+02 -.104E+03   0.679E+02 0.886E+02 0.130E+03   -.182E+02 -.917E+01 -.254E+02   0.235E-03 -.166E-03 0.564E-03
   -.411E+02 -.842E+02 -.975E+02   0.585E+02 0.955E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   0.720E-03 0.104E-02 -.195E-02
   -.647E+02 -.236E+02 -.161E+01   0.905E+02 0.428E+02 0.200E+01   -.258E+02 -.192E+02 -.389E+00   0.339E-03 0.303E-03 0.185E-02
   -.734E+02 -.266E+02 -.113E+02   0.993E+02 0.457E+02 0.128E+02   -.259E+02 -.191E+02 -.149E+01   0.367E-03 -.261E-03 0.262E-03
   -.639E+02 -.251E+02 0.443E-01   0.899E+02 0.441E+02 0.413E+00   -.260E+02 -.190E+02 -.446E+00   -.121E-02 -.675E-03 -.175E-02
   0.615E+02 0.242E+02 0.248E+01   -.873E+02 -.431E+02 -.301E+01   0.258E+02 0.189E+02 0.530E+00   -.216E-05 0.576E-05 0.114E-02
   0.751E+02 0.199E+02 0.267E+00   -.988E+02 -.415E+02 -.661E+00   0.237E+02 0.216E+02 0.388E+00   0.364E-03 -.533E-03 0.876E-03
   0.646E+02 0.228E+02 0.372E+01   -.903E+02 -.419E+02 -.376E+01   0.257E+02 0.191E+02 0.394E-01   -.654E-03 -.281E-03 -.232E-02
   0.524E+02 -.412E+02 -.158E+01   -.819E+02 0.539E+02 0.175E+01   0.295E+02 -.127E+02 -.181E+00   -.601E-03 0.125E-03 0.176E-02
   0.530E+02 -.365E+02 -.651E+01   -.824E+02 0.503E+02 0.627E+01   0.294E+02 -.138E+02 0.232E+00   -.430E-03 -.379E-03 0.145E-03
   0.506E+02 -.506E+02 0.300E+01   -.799E+02 0.635E+02 -.247E+01   0.293E+02 -.129E+02 -.528E+00   0.909E-03 -.760E-03 -.206E-02
   -.523E+02 0.467E+02 0.205E+01   0.815E+02 -.594E+02 -.243E+01   -.293E+02 0.127E+02 0.373E+00   0.222E-04 -.202E-03 0.104E-02
   -.602E+02 0.191E+02 0.428E+01   0.909E+02 -.304E+02 -.469E+01   -.307E+02 0.113E+02 0.412E+00   0.118E-03 0.770E-04 0.121E-02
   -.522E+02 0.424E+02 0.326E+01   0.816E+02 -.553E+02 -.329E+01   -.294E+02 0.128E+02 0.323E-01   0.412E-03 -.567E-03 -.223E-02
   0.115E+02 0.664E+02 0.439E+01   -.771E+01 -.982E+02 -.477E+01   -.375E+01 0.318E+02 0.375E+00   -.207E-03 -.550E-03 0.179E-02
   0.102E+02 0.700E+02 0.299E+01   -.561E+01 -.102E+03 -.368E+01   -.462E+01 0.317E+02 0.695E+00   -.825E-04 -.237E-03 0.128E-03
   0.942E+01 0.708E+02 0.108E+02   -.563E+01 -.103E+03 -.114E+02   -.379E+01 0.320E+02 0.530E+00   -.481E-03 0.124E-02 -.208E-02
   -.915E+01 -.697E+02 -.795E+01   0.570E+01 0.102E+03 0.876E+01   0.345E+01 -.321E+02 -.811E+00   -.265E-03 -.759E-04 0.111E-02
   0.133E+02 -.571E+02 -.494E+01   -.206E+02 0.883E+02 0.516E+01   0.734E+01 -.313E+02 -.221E+00   -.750E-04 0.287E-03 0.938E-03
   -.109E+02 -.659E+02 -.260E+01   0.721E+01 0.977E+02 0.326E+01   0.374E+01 -.318E+02 -.660E+00   -.193E-03 0.560E-03 -.216E-02
   -.860E+02 0.133E+02 0.575E+01   0.114E+03 0.151E+01 -.678E+01   -.285E+02 -.148E+02 0.102E+01   -.650E-04 -.367E-03 0.173E-02
   -.834E+02 0.656E+01 0.187E+02   0.111E+03 0.902E+01 -.220E+02   -.280E+02 -.156E+02 0.334E+01   -.122E-03 -.147E-03 0.920E-04
   -.872E+02 0.173E+02 0.512E+01   0.116E+03 -.236E+01 -.571E+01   -.285E+02 -.150E+02 0.585E+00   0.674E-04 -.165E-03 -.189E-02
   0.860E+02 -.135E+02 -.419E+01   -.115E+03 -.122E+01 0.404E+01   0.287E+02 0.147E+02 0.147E+00   -.156E-03 -.223E-03 0.948E-03
   0.656E+02 0.104E+02 -.198E+02   -.919E+02 -.270E+02 0.219E+02   0.262E+02 0.167E+02 -.209E+01   0.777E-04 -.243E-03 0.132E-02
   0.852E+02 -.121E+02 0.301E+01   -.114E+03 -.273E+01 -.313E+01   0.285E+02 0.148E+02 0.126E+00   0.141E-04 -.719E-04 -.195E-02
   0.319E+02 -.809E+02 0.542E+01   -.590E+02 0.981E+02 -.644E+01   0.270E+02 -.172E+02 0.102E+01   0.255E-04 0.248E-03 0.175E-02
   0.311E+02 -.775E+02 0.594E+01   -.582E+02 0.946E+02 -.854E+01   0.272E+02 -.171E+02 0.261E+01   -.214E-03 0.711E-05 0.166E-03
   0.321E+02 -.870E+02 0.514E+01   -.594E+02 0.104E+03 -.572E+01   0.273E+02 -.175E+02 0.585E+00   -.228E-03 0.230E-03 -.168E-02
   -.333E+02 0.827E+02 -.242E+01   0.604E+02 -.100E+03 0.201E+01   -.271E+02 0.175E+02 0.413E+00   -.199E-03 0.154E-03 0.106E-02
   -.553E+02 0.519E+02 -.215E+01   0.834E+02 -.654E+02 0.304E+01   -.281E+02 0.135E+02 -.893E+00   0.351E-03 0.120E-03 0.111E-02
   -.320E+02 0.799E+02 0.137E+01   0.591E+02 -.971E+02 -.133E+01   -.271E+02 0.172E+02 -.384E-01   -.178E-03 0.179E-03 -.205E-02
   0.550E+02 0.674E+02 -.238E+01   -.564E+02 -.994E+02 0.241E+01   0.140E+01 0.320E+02 -.275E-01   -.268E-03 -.548E-04 0.182E-02
   0.655E+02 0.695E+02 -.102E+02   -.681E+02 -.102E+03 0.106E+02   0.260E+01 0.322E+02 -.387E+00   -.193E-03 -.702E-03 -.282E-03
   0.546E+02 0.640E+02 -.701E+01   -.559E+02 -.960E+02 0.868E+01   0.133E+01 0.320E+02 -.165E+01   -.204E-03 -.437E-03 -.154E-02
   -.516E+02 -.671E+02 0.972E+01   0.530E+02 0.990E+02 -.118E+02   -.134E+01 -.320E+02 0.211E+01   -.180E-03 0.293E-04 0.791E-03
   -.419E+02 -.672E+02 0.206E+02   0.422E+02 0.990E+02 -.251E+02   -.207E+00 -.319E+02 0.447E+01   -.755E-04 0.243E-03 0.612E-03
   -.546E+02 -.687E+02 0.986E+01   0.560E+02 0.101E+03 -.110E+02   -.142E+01 -.321E+02 0.111E+01   -.115E-03 -.303E-03 -.227E-02
   -.111E+00 0.220E+00 0.311E+02   0.302E+00 0.226E+00 -.640E+02   -.193E+00 -.448E+00 0.329E+02   0.729E-04 -.612E-04 0.236E-02
   -.604E+01 -.958E+01 0.190E+02   0.958E+01 0.176E+02 -.510E+02   -.353E+01 -.802E+01 0.321E+02   0.171E-03 -.224E-03 0.404E-02
   0.217E+01 0.312E+01 0.515E+02   -.204E+01 -.256E+01 -.842E+02   -.122E+00 -.558E+00 0.328E+02   0.288E-03 0.327E-04 -.239E-02
   -.547E+00 -.514E+00 0.284E+02   0.112E+01 0.168E+01 -.612E+02   -.572E+00 -.116E+01 0.328E+02   0.109E-03 0.129E-04 -.137E-02
   0.400E+02 0.912E+02 -.747E+00   -.514E+02 -.123E+03 -.192E+02   0.114E+02 0.314E+02 0.199E+02   0.120E-02 0.221E-02 -.305E-02
   0.323E+00 0.938E-01 0.351E+02   -.261E+00 0.338E+00 -.680E+02   -.631E-01 -.434E+00 0.329E+02   0.184E-03 -.361E-04 -.817E-03
   0.106E+03 0.459E+02 0.448E+01   -.104E+03 -.467E+02 -.438E+01   -.190E+01 0.818E+00 -.101E+00   -.273E-03 -.143E-03 0.295E-02
   0.993E+02 0.343E+02 -.221E+02   -.974E+02 -.352E+02 0.211E+02   -.190E+01 0.919E+00 0.107E+01   -.544E-04 -.409E-03 0.104E-02
   0.115E+03 0.518E+02 0.210E+02   -.113E+03 -.525E+02 -.201E+02   -.186E+01 0.767E+00 -.880E+00   0.231E-04 0.381E-03 -.378E-02
   -.108E+03 -.484E+02 -.435E+01   0.106E+03 0.492E+02 0.388E+01   0.199E+01 -.755E+00 0.463E+00   0.153E-03 0.410E-03 0.184E-02
   -.116E+03 -.752E+02 -.100E+02   0.114E+03 0.741E+02 0.997E+01   0.293E+01 0.114E+01 0.216E-01   -.125E-03 0.261E-03 0.164E-02
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.784E+00 -.560E+00   -.594E-04 -.229E-04 -.364E-02
   -.966E+02 0.693E+02 0.524E+01   0.963E+02 -.672E+02 -.520E+01   0.344E+00 -.208E+01 -.447E-01   0.198E-03 -.265E-03 0.305E-02
   -.934E+02 0.641E+02 -.178E+02   0.932E+02 -.624E+02 0.168E+02   0.202E+00 -.177E+01 0.107E+01   0.251E-03 0.128E-03 0.573E-03
   -.985E+02 0.795E+02 0.287E+02   0.984E+02 -.775E+02 -.279E+02   0.118E+00 -.206E+01 -.805E+00   -.205E-03 -.441E-03 -.351E-02
   0.909E+02 -.711E+02 -.127E+01   -.906E+02 0.690E+02 0.108E+01   -.286E+00 0.212E+01 0.187E+00   -.309E-03 -.151E-03 0.204E-02
   0.109E+03 -.365E+02 -.622E+01   -.107E+03 0.347E+02 0.640E+01   -.233E+01 0.182E+01 -.183E+00   -.459E-03 -.242E-03 0.140E-02
   0.953E+02 -.699E+02 0.133E+02   -.950E+02 0.677E+02 -.128E+02   -.315E+00 0.212E+01 -.523E+00   0.665E-04 -.208E-03 -.375E-02
   -.113E+02 -.118E+03 0.629E+01   0.970E+01 0.117E+03 -.617E+01   0.163E+01 0.135E+01 -.122E+00   0.286E-03 0.358E-03 0.295E-02
   -.874E+01 -.115E+03 -.168E+02   0.731E+01 0.113E+03 0.161E+02   0.141E+01 0.144E+01 0.682E+00   0.101E-03 0.477E-03 0.745E-03
   -.760E+01 -.121E+03 0.354E+02   0.596E+01 0.120E+03 -.344E+02   0.164E+01 0.122E+01 -.101E+01   0.750E-03 0.279E-03 -.355E-02
   0.137E+02 0.112E+03 -.508E+01   -.120E+02 -.111E+03 0.467E+01   -.166E+01 -.129E+01 0.409E+00   0.378E-03 -.201E-03 0.193E-02
   -.485E+02 0.107E+03 -.711E+01   0.473E+02 -.105E+03 0.701E+01   0.115E+01 -.273E+01 0.105E+00   0.111E-02 0.273E-03 0.136E-02
   0.115E+02 0.117E+03 0.128E+02   -.991E+01 -.116E+03 -.123E+02   -.163E+01 -.130E+01 -.472E+00   0.333E-03 0.281E-03 -.347E-02
   0.546E+01 0.640E+01 -.701E+02   -.526E+01 -.630E+01 0.696E+02   -.205E+00 -.100E+00 0.494E+00   -.123E-03 0.576E-04 0.129E-03
   -.100E+02 -.973E+01 -.302E+02   0.970E+01 0.945E+01 0.312E+02   0.335E+00 0.264E+00 -.978E+00   -.105E-03 -.141E-03 -.235E-03
   0.266E+01 -.692E-01 -.451E+02   -.259E+01 0.620E-01 0.455E+02   -.664E-01 0.164E-02 -.414E+00   -.157E-03 -.894E-05 -.116E-03
   0.248E+00 0.126E+02 0.364E+02   -.123E+00 -.123E+02 -.372E+02   -.121E+00 -.274E+00 0.790E+00   -.119E-03 -.161E-03 0.263E-03
   0.227E+01 -.680E+01 0.667E+02   -.261E+01 0.689E+01 -.658E+02   0.344E+00 -.877E-01 -.933E+00   -.348E-03 -.752E-04 -.153E-04
   -.147E+01 -.485E+00 0.587E+02   0.146E+01 0.492E+00 -.585E+02   0.137E-01 -.657E-02 -.145E+00   -.118E-03 0.354E-04 -.168E-03
   0.424E+01 0.619E-02 -.602E+02   -.412E+01 -.267E-01 0.601E+02   -.123E+00 0.160E-01 0.184E+00   -.437E-04 0.210E-04 0.422E-02
   0.101E+02 -.172E+02 -.649E+02   -.103E+02 0.170E+02 0.641E+02   0.236E+00 0.233E+00 0.775E+00   -.222E-03 -.195E-03 0.152E-02
   0.407E+01 -.228E+01 -.375E+02   -.402E+01 0.225E+01 0.383E+02   -.467E-01 0.148E-01 -.846E+00   -.230E-03 -.139E-03 -.582E-02
   -.437E+01 0.416E+01 0.444E+02   0.434E+01 -.411E+01 -.448E+02   0.293E-01 -.522E-01 0.443E+00   -.142E-03 0.135E-03 0.406E-02
   -.652E+01 0.226E+02 0.294E+02   0.665E+01 -.225E+02 -.304E+02   -.128E+00 -.955E-01 0.972E+00   -.273E-03 -.563E-04 0.200E-02
   -.485E+01 -.229E+01 0.707E+02   0.471E+01 0.230E+01 -.702E+02   0.142E+00 -.955E-02 -.538E+00   -.210E-03 0.108E-04 -.614E-02
   0.103E+02 0.413E+02 0.216E+01   -.114E+02 -.406E+02 -.199E+01   0.102E+01 -.742E+00 -.173E+00   -.264E-03 -.161E-03 0.166E-02
   0.119E+02 0.381E+02 0.511E+01   -.129E+02 -.375E+02 -.513E+01   0.103E+01 -.634E+00 0.177E-01   -.259E-03 0.521E-04 0.810E-04
   0.862E+01 0.456E+02 0.268E+01   -.960E+01 -.449E+02 -.221E+01   0.977E+00 -.776E+00 -.472E+00   -.112E-03 -.903E-03 -.190E-02
   -.709E+01 -.429E+02 -.781E+00   0.807E+01 0.420E+02 0.589E+00   -.980E+00 0.828E+00 0.191E+00   -.129E-03 -.186E-03 0.105E-02
   -.185E+02 -.300E+02 -.670E+01   0.203E+02 0.290E+02 0.655E+01   -.185E+01 0.103E+01 0.147E+00   -.173E-03 -.410E-03 0.962E-03
   -.992E+01 -.408E+02 0.331E+01   0.109E+02 0.400E+02 -.289E+01   -.102E+01 0.798E+00 -.411E+00   -.102E-03 -.584E-03 -.192E-02
   -.411E+02 -.129E+02 0.188E+01   0.410E+02 0.117E+02 -.176E+01   0.158E+00 0.126E+01 -.121E+00   0.152E-03 -.607E-04 0.165E-02
   -.426E+02 -.162E+02 0.157E+01   0.424E+02 0.148E+02 -.206E+01   0.250E+00 0.131E+01 0.488E+00   0.224E-03 -.926E-04 0.114E-03
   -.443E+02 -.132E+02 0.881E+00   0.440E+02 0.121E+02 -.219E+00   0.282E+00 0.107E+01 -.656E+00   0.745E-03 0.777E-03 -.198E-02
   0.401E+02 0.135E+02 0.607E-01   -.399E+02 -.123E+02 -.219E-01   -.238E+00 -.125E+01 -.372E-01   0.787E-04 0.172E-03 0.107E-02
   0.467E+02 -.273E+01 -.194E+01   -.467E+02 0.484E+01 0.204E+01   0.224E-01 -.211E+01 -.941E-01   0.396E-03 0.399E-03 0.104E-02
   0.409E+02 0.126E+02 0.293E+01   -.407E+02 -.113E+02 -.259E+01   -.184E+00 -.134E+01 -.345E+00   0.468E-03 0.492E-03 -.197E-02
   0.313E+02 -.283E+02 0.261E+00   -.302E+02 0.288E+02 -.966E-01   -.112E+01 -.529E+00 -.166E+00   0.818E-04 0.164E-03 0.168E-02
   0.324E+02 -.288E+02 -.730E+01   -.316E+02 0.291E+02 0.699E+01   -.777E+00 -.289E+00 0.307E+00   -.582E-05 -.382E-04 0.102E-03
   0.306E+02 -.358E+02 0.403E+01   -.295E+02 0.363E+02 -.335E+01   -.114E+01 -.473E+00 -.677E+00   -.915E-03 0.978E-04 -.191E-02
   -.300E+02 0.280E+02 0.122E+01   0.288E+02 -.285E+02 -.139E+01   0.123E+01 0.572E+00 0.168E+00   -.920E-04 -.261E-05 0.116E-02
   -.176E+02 0.119E+02 0.932E+01   0.173E+02 -.124E+02 -.734E+01   0.236E+00 0.472E+00 -.197E+01   -.467E-03 -.170E-04 0.127E-02
   -.319E+02 0.286E+02 0.344E+01   0.307E+02 -.290E+02 -.301E+01   0.120E+01 0.436E+00 -.432E+00   -.528E-03 0.943E-04 -.201E-02
   0.107E+01 0.203E+01 -.744E+02   -.121E+01 -.227E+01 0.823E+02   0.140E+00 0.249E+00 -.785E+01   0.238E-04 -.343E-05 0.787E-04
   0.211E+00 -.382E+01 -.773E+02   0.289E+00 0.559E+01 0.853E+02   -.507E+00 -.178E+01 -.789E+01   0.129E-03 0.222E-03 0.259E-04
   0.510E-01 0.627E+00 -.750E+02   -.616E-01 -.720E+00 0.828E+02   0.834E-02 0.885E-01 -.785E+01   0.263E-04 0.308E-06 -.122E-03
   0.364E+00 0.883E+00 -.751E+02   -.413E+00 -.980E+00 0.830E+02   0.479E-01 0.952E-01 -.785E+01   0.159E-04 -.725E-05 0.472E-03
   -.823E+01 -.140E+02 0.294E+02   0.993E+01 0.184E+02 -.325E+02   -.168E+01 -.439E+01 0.313E+01   -.257E-05 -.630E-04 0.101E-04
   0.406E+00 0.150E+01 -.733E+02   -.442E+00 -.168E+01 0.811E+02   0.361E-01 0.179E+00 -.783E+01   0.458E-04 -.512E-05 -.550E-03
   0.608E+01 0.138E+02 -.740E+02   -.689E+01 -.156E+02 0.817E+02   0.852E+00 0.188E+01 -.765E+01   0.967E-04 0.118E-03 0.110E-03
 -----------------------------------------------------------------------------------------------
   -.538E+01 -.143E+02 -.138E+03   0.286E-12 -.430E-12 0.242E-12   0.539E+01 0.143E+02 0.138E+03   -.238E-02 -.366E-02 -.274E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83992      0.70358      0.43105        -0.003531     -0.003094      0.000168
      2.73180      0.63182      7.38324         0.010606      0.005476     -0.003274
      2.84110      0.68077     14.24973        -0.005732     -0.000876     -0.001527
      1.89798      7.53268      6.37827        -0.001378     -0.003996      0.001490
      2.08472      7.57111     13.26112         0.010200      0.005173     -0.004864
      1.90189      7.55388     20.20893         0.002464     -0.003583     -0.000298
      7.56883      2.12497      0.44568        -0.000881     -0.001857      0.000510
      7.66748      2.09043      7.39733        -0.009472      0.000686     -0.005126
      7.48679      2.13169     14.28113         0.005693      0.001006      0.002335
     -2.68755      6.12540      6.36169        -0.008546     -0.001796      0.002840
     -2.88545      6.22012     13.22710        -0.010983     -0.002039     -0.004915
     -2.72326      6.14115     20.19434        -0.004143     -0.002162     -0.000772
      3.94922      5.45568      0.41924        -0.002461     -0.006047     -0.002892
      3.93654      5.36424      7.32331        -0.002774      0.005267      0.001075
      3.92185      5.33931     14.19552        -0.003674     -0.009488     -0.007558
      0.83426      2.93285      6.41663        -0.002198     -0.001456     -0.003494
      0.79185      2.81850     13.37344         0.018844      0.053725      0.016790
      0.83651      2.90256     20.22942        -0.001493      0.003375      0.001724
      1.92545      7.61167      3.88263        -0.002893     -0.005127     -0.000879
      1.94850      7.55177     10.77510        -0.002313     -0.001192     -0.004290
      1.91799      7.58686     17.70712        -0.004902     -0.003412     -0.001112
      2.93103      0.73361      2.93311         0.000365     -0.003724     -0.001424
      3.01225      0.71781      9.87626        -0.004420     -0.002516     -0.002279
      2.90671      0.68037     16.75146         0.002427     -0.003620     -0.002284
     -2.71621      6.15635      3.86078        -0.005073     -0.001579      0.001086
     -2.74969      6.16894     10.74368        -0.001589     -0.001701     -0.003144
     -2.73665      6.15004     17.69158         0.000645     -0.000590     -0.000719
      7.46247      2.16547      2.94451        -0.003911     -0.000943     -0.001658
      7.35451      2.17725      9.87533         0.008314     -0.007665     -0.005601
      7.45213      2.15510     16.77980        -0.005179     -0.003373      0.000962
      0.82871      2.73518      3.91849        -0.002139     -0.001261     -0.003492
      0.76019      2.43573     10.93168        -0.000050     -0.003513      0.019873
      0.81764      2.79982     17.73162        -0.002270     -0.007049      0.002199
      3.96619      5.43772      2.92088        -0.002526      0.000716     -0.004433
      3.96665      5.39424      9.83385        -0.001092     -0.010606     -0.001321
      3.95048      5.47068     16.70658         0.001234      0.013193     -0.008558
     -0.83561      4.03829      1.70032        -0.001450     -0.000712      0.000814
     -0.83136      4.01569      8.69400         0.005143     -0.006813     -0.001551
     -0.86848      4.02710     15.51934         0.000199      0.002516      0.009641
      5.63253      4.26085      5.10026        -0.001343     -0.003043      0.000506
      5.67166      4.19122     11.99551         0.010289     -0.009692     -0.004783
      5.61866      4.25540     18.93689        -0.000083      0.000427     -0.003781
      1.71812      5.53828      1.68114        -0.004081     -0.002059     -0.002111
      1.71725      5.55069      8.59766        -0.005163     -0.008454     -0.000652
      1.70596      5.50435     15.47709        -0.001870      0.000883     -0.000283
      3.06522      2.74612      5.14621        -0.002757     -0.000086     -0.002703
      3.03573      2.64261     12.07982         0.003269      0.010683      0.003328
      3.06683      2.74939     18.95277        -0.004498     -0.002761      0.000843
     -0.85102      7.00725      1.65660        -0.002529     -0.004927     -0.001497
     -0.81968      6.99831      8.56287        -0.003373     -0.005462     -0.002349
     -0.86373      6.96643     15.45682        -0.005325     -0.006915     -0.006417
      5.66872      1.30006      5.17201        -0.002854     -0.006757     -0.001174
      5.66317      1.24302     12.06759        -0.001474     -0.002217     -0.001882
      5.64421      1.28230     18.97289        -0.000970     -0.006419      0.003101
      5.03781      1.04556      1.61862        -0.002267     -0.004059     -0.002834
      5.00691      1.05883      8.42802         0.003954     -0.006982      0.008005
      5.02748      1.00758     15.44838        -0.001825     -0.006221     -0.007889
     -0.24672      7.26800      5.12003        -0.001998     -0.005491      0.000940
     -0.13076      7.17590     12.12501         0.001956     -0.002381      0.005614
     -0.24440      7.24349     18.94260        -0.002037     -0.003644      0.005087
      6.15777      3.84879      1.62906        -0.001919     -0.002092     -0.000891
      6.16335      3.83938      8.46796         0.000270     -0.001609      0.006498
      6.12541      3.85385     15.48582        -0.000030     -0.003474      0.001369
     -1.35736      4.42845      5.09484        -0.002586     -0.000496      0.002515
     -1.37333      4.54698     12.07271         0.005003      0.001795     -0.001153
     -1.37196      4.44157     18.93542        -0.000758     -0.002590     -0.000129
      3.16242      3.41724      1.66957        -0.001974     -0.001488      0.001737
      3.09029      3.38198      8.62567         0.003768     -0.002643     -0.008760
      3.15022      3.38247     15.54468         0.003816      0.002845      0.011316
      1.61856      4.86366      5.04232        -0.002311     -0.000818     -0.003360
      1.55592      4.69852     11.88286         0.010740      0.013862     -0.023395
      1.62984      4.87495     18.90229        -0.000098     -0.001287     -0.005379
      0.01084      0.01120      1.90537        -0.002050     -0.001917     -0.000091
      4.73233      8.20605      8.79089         0.011604      0.019660     -0.027379
      4.76908      8.27766     15.74113         0.001090      0.002021     -0.010476
      0.00215     -0.01079      5.37477        -0.002781     -0.000359     -0.002066
      9.63146      0.21462     12.04872         0.010128      0.022143     -0.006101
      0.00488      0.00961     19.16784        -0.001256     -0.001596      0.000468
      1.20333      2.08076      1.67352        -0.001224     -0.002882     -0.000940
      1.13356      2.01148      8.53713         0.006242      0.009787     -0.004262
      1.20582      2.05093     15.57986         0.002869      0.002467      0.001430
      3.57448      6.19832      5.08922        -0.000655     -0.002794     -0.001978
      3.52950      6.04505     12.01372         0.009586      0.010178     -0.007826
      3.58608      6.20451     18.95037         0.000411     -0.002472     -0.002976
      7.16950      0.01175      1.66127        -0.001822     -0.002522      0.000463
      7.12135     -0.00338      8.51618         0.008941     -0.004389      0.002580
      7.16799      0.00052     15.53418        -0.000139     -0.002367     -0.001329
      2.38620      0.00710      5.09164        -0.001436     -0.002647      0.000042
      2.64891     -0.02145     12.03640        -0.001372     -0.001674     -0.000964
      2.39957      0.00108     18.96499        -0.001493     -0.001294     -0.000978
     -3.57449      6.21030      1.65065        -0.002238     -0.002253      0.000046
     -3.56806      6.18278      8.48794        -0.012683      0.000761      0.005460
      5.96142      6.21334     15.50869         0.001881     -0.001388     -0.002072
     -1.19428      2.06170      5.10823        -0.002424     -0.000369     -0.001898
      7.96225      2.29221     12.06519        -0.012572      0.000890     -0.000385
     -1.19314      2.08117     18.97787        -0.001543     -0.002406      0.000640
      0.02568      5.48884      6.82387        -0.002389     -0.002938     -0.001063
      0.03499      5.42236     13.81978         0.006885     -0.013599     -0.000800
      0.01841      5.50734     20.69272        -0.000915     -0.005504     -0.000276
      4.73975      2.83982      6.79068         0.003101     -0.011336     -0.000423
      4.73151      2.77140     13.80492        -0.001053      0.003231      0.001238
      4.76956      2.78534     20.66981        -0.002391      0.000015     -0.000684
      4.79869      2.74482      3.38516        -0.001690     -0.004533     -0.000134
      4.75519      2.70494     10.24982        -0.000126     -0.000759     -0.000406
      4.79315      2.72708     17.26576         0.001235     -0.009589     -0.000064
     -0.01072      5.56119      3.36513        -0.002998     -0.001899     -0.000127
     -0.01035      5.59366     10.26319        -0.002093      0.003970     -0.002473
     -0.01336      5.53094     17.23512        -0.002345      0.003123     -0.000291
      3.68460      0.26531      1.65909        -0.002720     -0.000210      0.000180
      3.67614      0.24935      8.54883         0.000510      0.003600     -0.002490
      3.67522      0.22615     15.48544        -0.003145      0.001470     -0.004852
      1.11200      8.03780      5.13430        -0.003017     -0.002141      0.000317
      1.20197      7.99352     12.06046         0.000215      0.001529      0.000484
      1.10898      8.02358     18.96323        -0.001893      0.001865      0.001993
      7.50926      3.06636      1.68019        -0.004642     -0.004821      0.001523
      7.50530      3.05525      8.59541        -0.000874     -0.007786     -0.001152
      7.47134      3.06541     15.52909        -0.006328     -0.005425      0.004504
     -2.70318      5.22033      5.09926        -0.008346     -0.003735      0.002748
     -2.76291      5.27396     12.00926        -0.003509     -0.003348     -0.002351
     -2.72349      5.22547     18.94365        -0.006804     -0.003906     -0.001686
      3.16340      4.97989      1.67409         0.001672     -0.004287     -0.000104
      3.14120      4.94377      8.59048         0.003769     -0.007406     -0.002075
      3.15098      4.94375     15.49361         0.005575     -0.002227      0.000505
      1.61800      3.30346      5.12463         0.001556     -0.002584     -0.003076
      1.57248      3.15178     12.07825         0.014488      0.017098      0.014355
      1.62357      3.31418     18.95905         0.003794     -0.004982     -0.000403
     -4.79135      8.22966      6.35236         0.000028      0.005339     -0.003760
      0.14931      0.45315     12.99798        -0.007116     -0.014630      0.031001
      0.00371     -0.00190     20.14683        -0.002288     -0.004448      0.000833
      0.00486     -0.00114      2.88365        -0.001560     -0.002027     -0.000976
      0.39097      1.05983     11.51782         0.014604      0.042615      0.036347
      4.76449      8.25560     16.72093         0.000635     -0.001125     -0.008786
      4.62683      7.97296      9.73205         0.045112      0.091036      0.049538
 -----------------------------------------------------------------------------------
    total drift:                                0.007627     -0.003363     -0.013662


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71810293 eV

  energy  without entropy=     -941.71810293  energy(sigma->0) =     -941.71810293
 
 d Force = 0.1190287E-02[ 0.823E-03, 0.156E-02]  d Energy = 0.1192301E-02-0.201E-05
 d Force =-0.1231210E+00[-0.124E+00,-0.122E+00]  d Ewald  =-0.1231220E+00 0.102E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.50366     -3.06743     -0.18754
     -3.06743    -49.96246     -1.11904
     -0.18754     -1.11904    -48.80142
  FORCES: max atom, RMS     0.113034    0.015308
  FORCE total and by dimension    0.176543    0.091036
  Stress total and by dimension   85.157640   49.962460
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.150E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2621
 eigenvalue spectrum of G is  0.2621


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61469.70 KBytes
  max/ min on nodes  :       5765.22       4785.59

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.67: real time    8.71


----------------------------------------- Iteration   89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.8740738E-03  (-0.1525412E-01)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8729138 magnetization 

 Broyden mixing:
  rms(total) = 0.97529E-02    rms(broyden)= 0.97102E-02
  rms(prec ) = 0.99168E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.81916412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07137322
  PAW double counting   =    101786.57153275  -101782.79781803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.81554157
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71897771 eV

  energy without entropy =     -941.71897771  energy(sigma->0) =     -941.71897771


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3568913E-03  (-0.4081716E-03)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8728673 magnetization 

 Broyden mixing:
  rms(total) = 0.42191E-02    rms(broyden)= 0.42075E-02
  rms(prec ) = 0.44130E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0009
  1.0009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.77587218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06793360
  PAW double counting   =    101787.94736618  -101784.17282885
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85657338
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71933460 eV

  energy without entropy =     -941.71933460  energy(sigma->0) =     -941.71933460


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4935
 total energy-change (2. order) : 0.3277442E-04  (-0.1217905E-04)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8728899 magnetization 

 Broyden mixing:
  rms(total) = 0.25122E-02    rms(broyden)= 0.25104E-02
  rms(prec ) = 0.26345E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5646
  1.0382  2.0910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.77352812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06734801
  PAW double counting   =    101787.62663420  -101783.85132926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85906670
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71930183 eV

  energy without entropy =     -941.71930183  energy(sigma->0) =     -941.71930183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.07: real time    0.07
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4170
 total energy-change (2. order) : 0.6968912E-05  (-0.6714256E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8728621 magnetization 

 Broyden mixing:
  rms(total) = 0.68535E-03    rms(broyden)= 0.68419E-03
  rms(prec ) = 0.72818E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4015
  2.1970  1.0038  1.0038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.78209309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06742418
  PAW double counting   =    101787.17465692  -101783.39845190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85147101
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71929486 eV

  energy without entropy =     -941.71929486  energy(sigma->0) =     -941.71929486


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  3741
 total energy-change (2. order) : 0.1072811E-05  (-0.6029238E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8728627 magnetization 

 Broyden mixing:
  rms(total) = 0.31671E-03    rms(broyden)= 0.31653E-03
  rms(prec ) = 0.33733E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4126
  2.3191  0.9001  1.2156  1.2156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.78097592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06729260
  PAW double counting   =    101787.13808414  -101783.36162911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85270554
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71929379 eV

  energy without entropy =     -941.71929379  energy(sigma->0) =     -941.71929379


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   89(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.53: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2666
 total energy-change (2. order) : 0.1648732E-07  (-0.1666911E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8728627 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.99776044
  -Hartree energ DENC   =    -17325.78157197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06731063
  PAW double counting   =    101787.11487421  -101783.33827014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85227654
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71929377 eV

  energy without entropy =     -941.71929377  energy(sigma->0) =     -941.71929377


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2380       2 -71.5340       3 -71.5938       4 -71.3405       5 -71.8517
       6 -71.2557       7 -71.2274       8 -71.5012       9 -71.6659      10 -71.3330
      11 -71.7800      12 -71.2518      13 -71.2341      14 -71.5210      15 -71.6347
      16 -71.3379      17 -71.8408      18 -71.2647      19 -71.2845      20 -71.8328
      21 -71.3430      22 -71.2104      23 -71.5937      24 -71.4676      25 -71.3115
      26 -71.7973      27 -71.3303      28 -71.2094      29 -71.6588      30 -71.4973
      31 -71.2853      32 -72.2323      33 -71.3627      34 -71.2073      35 -71.6026
      36 -71.4705      37 -71.4444      38 -71.7935      39 -71.7780      40 -71.5544
      41 -72.1055      42 -71.5349      43 -71.4385      44 -71.7431      45 -71.7945
      46 -71.5647      47 -72.0705      48 -71.5438      49 -71.4534      50 -71.7800
      51 -71.7503      52 -71.5307      53 -72.1525      54 -71.5359      55 -71.4317
      56 -71.7564      57 -71.7316      58 -71.5070      59 -72.1872      60 -71.5049
      61 -71.4225      62 -71.7535      63 -71.7457      64 -71.5149      65 -72.1249
      66 -71.5023      67 -71.4267      68 -71.7373      69 -71.7560      70 -71.5251
      71 -72.1703      72 -71.5126      73 -70.9016      74 -71.2795      75 -71.1956
      76 -70.9918      77 -73.9355      78 -70.9740      79 -44.3009      80 -44.7601
      81 -44.5299      82 -44.4139      83 -45.3009      84 -44.4103      85 -44.3047
      86 -44.5835      87 -44.5993      88 -44.4052      89 -44.9898      90 -44.3702
      91 -44.3039      92 -44.6091      93 -44.6234      94 -44.3976      95 -45.1308
      96 -44.3707      97 -44.8474      98 -45.0642      99 -44.6414     100 -44.6828
     101 -45.0471     102 -44.5749     103 -44.6669     104 -45.1221     105 -44.7854
     106 -44.5618     107 -44.9822     108 -44.7379     109 -86.2671     110 -86.5959
     111 -86.5702     112 -86.3527     113 -86.9297     114 -86.3450     115 -86.2629
     116 -86.6094     117 -86.5975     118 -86.3606     119 -86.8779     120 -86.3415
     121 -86.2622     122 -86.5888     123 -86.5967     124 -86.3649     125 -87.0179
     126 -86.3548     127 -35.7139     128 -37.7953     129 -35.6849     130 -35.6304
     131 -36.6204     132 -35.8750     133 -36.0833
 
 
 
 E-fermi :   2.3173     XC(G=0): -10.0022     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2783      2.00000
      3     -36.2303      2.00000
      4     -36.1856      2.00000
      5     -36.1638      2.00000
      6     -36.1328      2.00000
      7     -36.1083      2.00000
      8     -35.9546      2.00000
      9     -35.9004      2.00000
     10     -35.8769      2.00000
     11     -35.8558      2.00000
     12     -35.8113      2.00000
     13     -35.7757      2.00000
     14     -35.7536      2.00000
     15     -35.7468      2.00000
     16     -35.7370      2.00000
     17     -35.7257      2.00000
     18     -35.7126      2.00000
     19     -35.6934      2.00000
     20     -35.6815      2.00000
     21     -35.6636      2.00000
     22     -35.5385      2.00000
     23     -35.5334      2.00000
     24     -35.5285      2.00000
     25     -35.5209      2.00000
     26     -35.4973      2.00000
     27     -35.4954      2.00000
     28     -35.4303      2.00000
     29     -35.4282      2.00000
     30     -35.4249      2.00000
     31     -18.8330      2.00000
     32     -18.6511      2.00000
     33     -18.5954      2.00000
     34     -18.4458      2.00000
     35     -18.3565      2.00000
     36     -18.3157      2.00000
     37     -18.3107      2.00000
     38     -18.2814      2.00000
     39     -18.2391      2.00000
     40     -18.2250      2.00000
     41     -18.0931      2.00000
     42     -18.0776      2.00000
     43     -18.0426      2.00000
     44     -18.0347      2.00000
     45     -18.0192      2.00000
     46     -18.0132      2.00000
     47     -17.9644      2.00000
     48     -17.8846      2.00000
     49     -17.8810      2.00000
     50     -17.7022      2.00000
     51     -17.6153      2.00000
     52     -17.5716      2.00000
     53     -17.5334      2.00000
     54     -17.5044      2.00000
     55     -17.4538      2.00000
     56     -17.4433      2.00000
     57     -17.4134      2.00000
     58     -17.3710      2.00000
     59     -17.3583      2.00000
     60     -17.3523      2.00000
     61     -17.3116      2.00000
     62     -17.2928      2.00000
     63     -17.2813      2.00000
     64     -17.2691      2.00000
     65     -17.2355      2.00000
     66     -17.2049      2.00000
     67     -17.1970      2.00000
     68     -17.1848      2.00000
     69     -17.1815      2.00000
     70     -17.1757      2.00000
     71     -17.1591      2.00000
     72     -17.1365      2.00000
     73     -17.1097      2.00000
     74     -17.0954      2.00000
     75     -17.0755      2.00000
     76     -17.0598      2.00000
     77     -17.0551      2.00000
     78     -17.0492      2.00000
     79     -17.0484      2.00000
     80     -17.0382      2.00000
     81     -17.0099      2.00000
     82     -17.0024      2.00000
     83     -16.9961      2.00000
     84     -16.9907      2.00000
     85     -16.9743      2.00000
     86     -16.9667      2.00000
     87     -16.9534      2.00000
     88     -16.9485      2.00000
     89     -16.9434      2.00000
     90     -16.9355      2.00000
     91     -16.9066      2.00000
     92     -16.9006      2.00000
     93     -16.8910      2.00000
     94     -16.8855      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8650      2.00000
     98     -16.8474      2.00000
     99     -16.8334      2.00000
    100     -16.8277      2.00000
    101     -16.8217      2.00000
    102     -16.8196      2.00000
    103     -16.8173      2.00000
    104     -16.7881      2.00000
    105     -16.7746      2.00000
    106     -16.7683      2.00000
    107     -16.7629      2.00000
    108     -16.7580      2.00000
    109     -16.7557      2.00000
    110     -16.7310      2.00000
    111     -16.7239      2.00000
    112     -16.7073      2.00000
    113     -16.6924      2.00000
    114     -16.6888      2.00000
    115     -16.6868      2.00000
    116     -16.6781      2.00000
    117     -16.6709      2.00000
    118     -16.6661      2.00000
    119     -16.6622      2.00000
    120     -16.6541      2.00000
    121     -16.6375      2.00000
    122     -16.6309      2.00000
    123     -16.6002      2.00000
    124     -16.5953      2.00000
    125     -16.5719      2.00000
    126     -16.5644      2.00000
    127     -16.5551      2.00000
    128     -16.5526      2.00000
    129     -16.5477      2.00000
    130     -16.5384      2.00000
    131     -16.5369      2.00000
    132     -16.4623      2.00000
    133     -16.4578      2.00000
    134     -16.4417      2.00000
    135     -16.4289      2.00000
    136     -16.4248      2.00000
    137     -16.3958      2.00000
    138     -16.3427      2.00000
    139     -16.3382      2.00000
    140     -15.8474      2.00000
    141     -15.7463      2.00000
    142     -15.7394      2.00000
    143     -15.7084      2.00000
    144     -15.5916      2.00000
    145     -15.5497      2.00000
    146     -15.5303      2.00000
    147     -15.4757      2.00000
    148     -15.4261      2.00000
    149     -15.4072      2.00000
    150     -15.3833      2.00000
    151     -15.3788      2.00000
    152     -15.3646      2.00000
    153     -15.3605      2.00000
    154     -15.3541      2.00000
    155     -15.3064      2.00000
    156     -15.2751      2.00000
    157     -15.2685      2.00000
    158     -15.2300      2.00000
    159     -15.2212      2.00000
    160     -15.2055      2.00000
    161     -15.2019      2.00000
    162     -15.1911      2.00000
    163     -15.1785      2.00000
    164     -15.1776      2.00000
    165     -15.1605      2.00000
    166     -15.1526      2.00000
    167     -15.1459      2.00000
    168     -15.1331      2.00000
    169     -15.1255      2.00000
    170     -15.0931      2.00000
    171     -15.0846      2.00000
    172     -15.0687      2.00000
    173     -15.0587      2.00000
    174     -15.0536      2.00000
    175     -15.0234      2.00000
    176     -14.9759      2.00000
    177     -14.9741      2.00000
    178     -14.9655      2.00000
    179     -14.9566      2.00000
    180     -14.9508      2.00000
    181     -14.9456      2.00000
    182     -14.9337      2.00000
    183     -14.9283      2.00000
    184     -14.9270      2.00000
    185     -14.8904      2.00000
    186     -14.8521      2.00000
    187     -14.8492      2.00000
    188     -14.8377      2.00000
    189     -14.8336      2.00000
    190     -14.8294      2.00000
    191     -14.8058      2.00000
    192     -14.7586      2.00000
    193     -14.7540      2.00000
    194     -14.7421      2.00000
    195     -14.7382      2.00000
    196     -14.5640      2.00000
    197     -14.5394      2.00000
    198     -14.4498      2.00000
    199      -6.4893      2.00000
    200      -5.5360      2.00000
    201      -5.2876      2.00000
    202      -5.2276      2.00000
    203      -5.1559      2.00000
    204      -5.1217      2.00000
    205      -4.9775      2.00000
    206      -4.9508      2.00000
    207      -4.9398      2.00000
    208      -4.9251      2.00000
    209      -4.9104      2.00000
    210      -4.8146      2.00000
    211      -4.7354      2.00000
    212      -4.7284      2.00000
    213      -4.6806      2.00000
    214      -4.6705      2.00000
    215      -4.6420      2.00000
    216      -4.5871      2.00000
    217      -4.5854      2.00000
    218      -3.6170      2.00000
    219      -3.3824      2.00000
    220      -3.3288      2.00000
    221      -3.2325      2.00000
    222      -3.1876      2.00000
    223      -3.0941      2.00000
    224      -3.0797      2.00000
    225      -3.0701      2.00000
    226      -3.0439      2.00000
    227      -3.0224      2.00000
    228      -3.0196      2.00000
    229      -2.9804      2.00000
    230      -2.9312      2.00000
    231      -2.9169      2.00000
    232      -2.8926      2.00000
    233      -2.8826      2.00000
    234      -2.8445      2.00000
    235      -2.8362      2.00000
    236      -2.8301      2.00000
    237      -2.8204      2.00000
    238      -2.8137      2.00000
    239      -2.7868      2.00000
    240      -2.7774      2.00000
    241      -2.7565      2.00000
    242      -2.7439      2.00000
    243      -2.7278      2.00000
    244      -2.7119      2.00000
    245      -2.6629      2.00000
    246      -2.6605      2.00000
    247      -2.6392      2.00000
    248      -2.6340      2.00000
    249      -2.6221      2.00000
    250      -2.6134      2.00000
    251      -2.6015      2.00000
    252      -2.5576      2.00000
    253      -2.5492      2.00000
    254      -2.5304      2.00000
    255      -2.5250      2.00000
    256      -2.5216      2.00000
    257      -2.4715      2.00000
    258      -2.4595      2.00000
    259      -2.4421      2.00000
    260      -2.4368      2.00000
    261      -2.3623      2.00000
    262      -2.3532      2.00000
    263      -2.3496      2.00000
    264      -2.3432      2.00000
    265      -2.3320      2.00000
    266      -2.3200      2.00000
    267      -2.2953      2.00000
    268      -2.2928      2.00000
    269      -2.2896      2.00000
    270      -2.2114      2.00000
    271      -2.1938      2.00000
    272      -2.1884      2.00000
    273      -2.1656      2.00000
    274      -2.1636      2.00000
    275      -2.0876      2.00000
    276      -1.9341      2.00000
    277      -1.6306      2.00000
    278      -1.4850      2.00000
    279      -1.3543      2.00000
    280      -1.2822      2.00000
    281      -1.1338      2.00000
    282      -1.0757      2.00000
    283      -1.0416      2.00000
    284      -0.9996      2.00000
    285      -0.9440      2.00000
    286      -0.8973      2.00000
    287      -0.8926      2.00000
    288      -0.8634      2.00000
    289      -0.8392      2.00000
    290      -0.8240      2.00000
    291      -0.7904      2.00000
    292      -0.7502      2.00000
    293      -0.7268      2.00000
    294      -0.7125      2.00000
    295      -0.6991      2.00000
    296      -0.6758      2.00000
    297      -0.6332      2.00000
    298      -0.6209      2.00000
    299      -0.6068      2.00000
    300      -0.5990      2.00000
    301      -0.5810      2.00000
    302      -0.5745      2.00000
    303      -0.5387      2.00000
    304      -0.5224      2.00000
    305      -0.5173      2.00000
    306      -0.5140      2.00000
    307      -0.4561      2.00000
    308      -0.4397      2.00000
    309      -0.4279      2.00000
    310      -0.4178      2.00000
    311      -0.4100      2.00000
    312      -0.4017      2.00000
    313      -0.3956      2.00000
    314      -0.3848      2.00000
    315      -0.3765      2.00000
    316      -0.3547      2.00000
    317      -0.3070      2.00000
    318      -0.2912      2.00000
    319      -0.2793      2.00000
    320      -0.2759      2.00000
    321      -0.2497      2.00000
    322      -0.2454      2.00000
    323      -0.2371      2.00000
    324      -0.2337      2.00000
    325      -0.1802      2.00000
    326      -0.1778      2.00000
    327      -0.1658      2.00000
    328      -0.1295      2.00000
    329      -0.1151      2.00000
    330      -0.1095      2.00000
    331      -0.1016      2.00000
    332      -0.0991      2.00000
    333      -0.0874      2.00000
    334      -0.0815      2.00000
    335      -0.0336      2.00000
    336      -0.0115      2.00000
    337      -0.0006      2.00000
    338       0.0093      2.00000
    339       0.0913      2.00000
    340       0.1059      2.00000
    341       0.1103      2.00000
    342       0.1230      2.00000
    343       0.1414      2.00000
    344       0.1568      2.00000
    345       0.1964      2.00000
    346       0.2029      2.00000
    347       0.2181      2.00000
    348       0.2252      2.00000
    349       0.2511      2.00000
    350       0.2591      2.00000
    351       0.2675      2.00000
    352       0.2903      2.00000
    353       0.3041      2.00000
    354       0.3176      2.00000
    355       0.3698      2.00000
    356       0.3761      2.00000
    357       0.3994      2.00000
    358       0.4030      2.00000
    359       0.4160      2.00000
    360       0.4313      2.00000
    361       0.4439      2.00000
    362       0.4478      2.00000
    363       0.5174      2.00000
    364       0.5185      2.00000
    365       0.5714      2.00000
    366       0.6499      2.00000
    367       0.6506      2.00000
    368       0.7272      2.00000
    369       0.7774      2.00000
    370       0.8220      2.00000
    371       0.8548      2.00000
    372       0.8788      2.00000
    373       0.8937      2.00000
    374       0.9202      2.00000
    375       0.9523      2.00000
    376       0.9747      2.00000
    377       0.9909      2.00000
    378       1.0124      2.00000
    379       1.0334      2.00000
    380       1.0708      2.00000
    381       1.1000      2.00000
    382       1.1184      2.00000
    383       1.1352      2.00000
    384       1.1463      2.00000
    385       1.1589      2.00000
    386       1.1634      2.00000
    387       1.2152      2.00000
    388       1.2245      2.00000
    389       1.2349      2.00000
    390       1.2444      2.00000
    391       1.2587      2.00000
    392       1.2700      2.00000
    393       1.2772      2.00000
    394       1.2831      2.00000
    395       1.3280      2.00000
    396       1.3396      2.00000
    397       1.3813      2.00000
    398       1.3941      2.00000
    399       1.4221      2.00000
    400       1.4367      2.00000
    401       1.4444      2.00000
    402       1.4581      2.00000
    403       1.4656      2.00000
    404       1.4721      2.00000
    405       1.4799      2.00000
    406       1.4990      2.00000
    407       1.5047      2.00000
    408       1.5391      2.00000
    409       1.5567      2.00000
    410       1.5590      2.00000
    411       1.5774      2.00000
    412       1.5838      2.00000
    413       1.6008      2.00000
    414       1.6100      2.00000
    415       1.6498      2.00000
    416       1.6503      2.00000
    417       1.6634      2.00000
    418       1.6861      2.00000
    419       1.7147      2.00000
    420       1.7440      2.00000
    421       1.7515      2.00000
    422       1.7835      2.00000
    423       1.8061      2.00000
    424       1.8140      2.00000
    425       1.8339      2.00000
    426       1.8799      2.00000
    427       1.9117      2.00000
    428       1.9158      2.00000
    429       1.9243      2.00000
    430       1.9913      2.00000
    431       1.9930      2.00000
    432       2.0122      2.00000
    433       6.8195      0.00000
    434       7.6191      0.00000
    435       7.7405      0.00000
    436       8.0406      0.00000
    437       8.1374      0.00000
    438       8.1788      0.00000
    439       8.2146      0.00000
    440       8.3943      0.00000
    441       8.4611      0.00000
    442       8.5063      0.00000
    443       8.5324      0.00000
    444       8.5534      0.00000
    445       8.5654      0.00000
    446       8.5696      0.00000
    447       8.6080      0.00000
    448       8.6713      0.00000
    449       8.6791      0.00000
    450       8.7082      0.00000
    451       8.7177      0.00000
    452       8.7448      0.00000
    453       8.7649      0.00000
    454       8.7758      0.00000
    455       8.8408      0.00000
    456       8.8505      0.00000
    457       8.8533      0.00000
    458       8.8692      0.00000
    459       8.9047      0.00000
    460       8.9334      0.00000
    461       8.9401      0.00000
    462       8.9529      0.00000
    463       8.9564      0.00000
    464       8.9779      0.00000
    465       8.9851      0.00000
    466       8.9996      0.00000
    467       9.0406      0.00000
    468       9.0716      0.00000
    469       9.1161      0.00000
    470       9.1241      0.00000
    471       9.1438      0.00000
    472       9.1686      0.00000
    473       9.1810      0.00000
    474       9.2052      0.00000
    475       9.2183      0.00000
    476       9.2294      0.00000
    477       9.2637      0.00000
    478       9.2757      0.00000
    479       9.2871      0.00000
    480       9.3028      0.00000
    481       9.3146      0.00000
    482       9.3183      0.00000
    483       9.3364      0.00000
    484       9.3441      0.00000
    485       9.3675      0.00000
    486       9.3866      0.00000
    487       9.4033      0.00000
    488       9.4302      0.00000
    489       9.4430      0.00000
    490       9.4510      0.00000
    491       9.4640      0.00000
    492       9.4769      0.00000
    493       9.4945      0.00000
    494       9.4987      0.00000
    495       9.5128      0.00000
    496       9.5247      0.00000
    497       9.5370      0.00000
    498       9.5521      0.00000
    499       9.5834      0.00000
    500       9.5930      0.00000
    501       9.6008      0.00000
    502       9.6214      0.00000
    503       9.6285      0.00000
    504       9.6481      0.00000
    505       9.6600      0.00000
    506       9.6748      0.00000
    507       9.6772      0.00000
    508       9.6919      0.00000
    509       9.7097      0.00000
    510       9.7289      0.00000
    511       9.7342      0.00000
    512       9.7496      0.00000
    513       9.7642      0.00000
    514       9.7827      0.00000
    515       9.7988      0.00000
    516       9.8107      0.00000
    517       9.8139      0.00000
    518       9.8386      0.00000
    519       9.8573      0.00000
    520       9.8622      0.00000
    521       9.8729      0.00000
    522       9.8924      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2783      2.00000
      3     -36.2303      2.00000
      4     -36.1856      2.00000
      5     -36.1638      2.00000
      6     -36.1328      2.00000
      7     -36.1083      2.00000
      8     -35.9546      2.00000
      9     -35.9003      2.00000
     10     -35.8769      2.00000
     11     -35.8558      2.00000
     12     -35.8113      2.00000
     13     -35.7757      2.00000
     14     -35.7536      2.00000
     15     -35.7468      2.00000
     16     -35.7370      2.00000
     17     -35.7257      2.00000
     18     -35.7126      2.00000
     19     -35.6934      2.00000
     20     -35.6815      2.00000
     21     -35.6636      2.00000
     22     -35.5385      2.00000
     23     -35.5334      2.00000
     24     -35.5285      2.00000
     25     -35.5209      2.00000
     26     -35.4973      2.00000
     27     -35.4954      2.00000
     28     -35.4304      2.00000
     29     -35.4281      2.00000
     30     -35.4249      2.00000
     31     -18.8563      2.00000
     32     -18.6933      2.00000
     33     -18.5496      2.00000
     34     -18.3918      2.00000
     35     -18.3738      2.00000
     36     -18.3315      2.00000
     37     -18.3168      2.00000
     38     -18.2538      2.00000
     39     -18.2429      2.00000
     40     -18.1976      2.00000
     41     -18.1116      2.00000
     42     -18.1024      2.00000
     43     -18.0493      2.00000
     44     -18.0340      2.00000
     45     -18.0094      2.00000
     46     -17.9934      2.00000
     47     -17.9786      2.00000
     48     -17.9082      2.00000
     49     -17.8524      2.00000
     50     -17.6727      2.00000
     51     -17.6499      2.00000
     52     -17.5390      2.00000
     53     -17.5268      2.00000
     54     -17.5098      2.00000
     55     -17.4754      2.00000
     56     -17.4552      2.00000
     57     -17.3920      2.00000
     58     -17.3807      2.00000
     59     -17.3458      2.00000
     60     -17.3354      2.00000
     61     -17.3202      2.00000
     62     -17.3066      2.00000
     63     -17.2881      2.00000
     64     -17.2366      2.00000
     65     -17.2193      2.00000
     66     -17.2096      2.00000
     67     -17.2050      2.00000
     68     -17.1952      2.00000
     69     -17.1821      2.00000
     70     -17.1637      2.00000
     71     -17.1587      2.00000
     72     -17.1482      2.00000
     73     -17.1242      2.00000
     74     -17.1138      2.00000
     75     -17.0815      2.00000
     76     -17.0707      2.00000
     77     -17.0625      2.00000
     78     -17.0418      2.00000
     79     -17.0355      2.00000
     80     -17.0256      2.00000
     81     -17.0183      2.00000
     82     -17.0091      2.00000
     83     -16.9985      2.00000
     84     -16.9894      2.00000
     85     -16.9804      2.00000
     86     -16.9650      2.00000
     87     -16.9627      2.00000
     88     -16.9548      2.00000
     89     -16.9426      2.00000
     90     -16.9281      2.00000
     91     -16.9187      2.00000
     92     -16.9142      2.00000
     93     -16.8977      2.00000
     94     -16.8944      2.00000
     95     -16.8836      2.00000
     96     -16.8608      2.00000
     97     -16.8538      2.00000
     98     -16.8468      2.00000
     99     -16.8413      2.00000
    100     -16.8252      2.00000
    101     -16.8200      2.00000
    102     -16.8080      2.00000
    103     -16.8058      2.00000
    104     -16.7912      2.00000
    105     -16.7815      2.00000
    106     -16.7710      2.00000
    107     -16.7606      2.00000
    108     -16.7580      2.00000
    109     -16.7471      2.00000
    110     -16.7417      2.00000
    111     -16.7289      2.00000
    112     -16.7111      2.00000
    113     -16.7068      2.00000
    114     -16.7015      2.00000
    115     -16.6913      2.00000
    116     -16.6908      2.00000
    117     -16.6723      2.00000
    118     -16.6689      2.00000
    119     -16.6486      2.00000
    120     -16.6321      2.00000
    121     -16.6250      2.00000
    122     -16.6184      2.00000
    123     -16.5978      2.00000
    124     -16.5879      2.00000
    125     -16.5798      2.00000
    126     -16.5713      2.00000
    127     -16.5671      2.00000
    128     -16.5526      2.00000
    129     -16.5462      2.00000
    130     -16.5368      2.00000
    131     -16.5282      2.00000
    132     -16.4804      2.00000
    133     -16.4648      2.00000
    134     -16.4339      2.00000
    135     -16.4263      2.00000
    136     -16.4020      2.00000
    137     -16.3945      2.00000
    138     -16.3608      2.00000
    139     -16.3346      2.00000
    140     -15.8381      2.00000
    141     -15.7680      2.00000
    142     -15.7449      2.00000
    143     -15.6649      2.00000
    144     -15.5786      2.00000
    145     -15.5437      2.00000
    146     -15.5151      2.00000
    147     -15.5000      2.00000
    148     -15.4550      2.00000
    149     -15.4060      2.00000
    150     -15.3879      2.00000
    151     -15.3778      2.00000
    152     -15.3621      2.00000
    153     -15.3586      2.00000
    154     -15.3411      2.00000
    155     -15.3005      2.00000
    156     -15.2882      2.00000
    157     -15.2777      2.00000
    158     -15.2450      2.00000
    159     -15.2158      2.00000
    160     -15.2068      2.00000
    161     -15.2025      2.00000
    162     -15.1981      2.00000
    163     -15.1902      2.00000
    164     -15.1797      2.00000
    165     -15.1727      2.00000
    166     -15.1671      2.00000
    167     -15.1494      2.00000
    168     -15.1386      2.00000
    169     -15.1099      2.00000
    170     -15.0943      2.00000
    171     -15.0754      2.00000
    172     -15.0677      2.00000
    173     -15.0496      2.00000
    174     -15.0392      2.00000
    175     -15.0309      2.00000
    176     -15.0074      2.00000
    177     -14.9952      2.00000
    178     -14.9853      2.00000
    179     -14.9759      2.00000
    180     -14.9546      2.00000
    181     -14.9320      2.00000
    182     -14.9205      2.00000
    183     -14.9111      2.00000
    184     -14.8935      2.00000
    185     -14.8809      2.00000
    186     -14.8651      2.00000
    187     -14.8539      2.00000
    188     -14.8453      2.00000
    189     -14.8227      2.00000
    190     -14.8109      2.00000
    191     -14.7909      2.00000
    192     -14.7675      2.00000
    193     -14.7534      2.00000
    194     -14.7325      2.00000
    195     -14.7210      2.00000
    196     -14.5512      2.00000
    197     -14.5302      2.00000
    198     -14.4531      2.00000
    199      -6.4959      2.00000
    200      -5.4368      2.00000
    201      -5.3422      2.00000
    202      -5.2480      2.00000
    203      -5.0856      2.00000
    204      -5.0785      2.00000
    205      -4.9952      2.00000
    206      -4.9780      2.00000
    207      -4.9503      2.00000
    208      -4.9302      2.00000
    209      -4.8821      2.00000
    210      -4.8018      2.00000
    211      -4.7880      2.00000
    212      -4.7446      2.00000
    213      -4.6986      2.00000
    214      -4.6762      2.00000
    215      -4.6635      2.00000
    216      -4.6006      2.00000
    217      -4.5328      2.00000
    218      -3.7433      2.00000
    219      -3.4713      2.00000
    220      -3.3829      2.00000
    221      -3.2624      2.00000
    222      -3.2041      2.00000
    223      -3.1507      2.00000
    224      -3.1293      2.00000
    225      -3.1078      2.00000
    226      -3.0919      2.00000
    227      -3.0584      2.00000
    228      -3.0155      2.00000
    229      -2.9977      2.00000
    230      -2.9597      2.00000
    231      -2.9560      2.00000
    232      -2.9427      2.00000
    233      -2.9354      2.00000
    234      -2.9041      2.00000
    235      -2.8552      2.00000
    236      -2.8366      2.00000
    237      -2.7947      2.00000
    238      -2.7721      2.00000
    239      -2.7702      2.00000
    240      -2.7423      2.00000
    241      -2.7297      2.00000
    242      -2.7220      2.00000
    243      -2.7131      2.00000
    244      -2.6987      2.00000
    245      -2.6894      2.00000
    246      -2.6712      2.00000
    247      -2.6512      2.00000
    248      -2.6334      2.00000
    249      -2.6197      2.00000
    250      -2.5926      2.00000
    251      -2.5843      2.00000
    252      -2.5797      2.00000
    253      -2.5663      2.00000
    254      -2.5340      2.00000
    255      -2.5110      2.00000
    256      -2.4881      2.00000
    257      -2.4799      2.00000
    258      -2.4431      2.00000
    259      -2.4163      2.00000
    260      -2.3959      2.00000
    261      -2.3859      2.00000
    262      -2.3719      2.00000
    263      -2.3422      2.00000
    264      -2.3341      2.00000
    265      -2.2887      2.00000
    266      -2.2784      2.00000
    267      -2.2528      2.00000
    268      -2.2172      2.00000
    269      -2.2013      2.00000
    270      -2.1900      2.00000
    271      -2.1749      2.00000
    272      -2.1465      2.00000
    273      -2.1192      2.00000
    274      -2.0800      2.00000
    275      -2.0226      2.00000
    276      -1.9356      2.00000
    277      -1.6232      2.00000
    278      -1.5194      2.00000
    279      -1.2193      2.00000
    280      -1.1376      2.00000
    281      -1.0886      2.00000
    282      -1.0514      2.00000
    283      -1.0044      2.00000
    284      -0.9918      2.00000
    285      -0.9619      2.00000
    286      -0.8664      2.00000
    287      -0.8521      2.00000
    288      -0.8404      2.00000
    289      -0.8063      2.00000
    290      -0.7814      2.00000
    291      -0.7707      2.00000
    292      -0.7397      2.00000
    293      -0.7329      2.00000
    294      -0.7182      2.00000
    295      -0.6925      2.00000
    296      -0.6817      2.00000
    297      -0.6720      2.00000
    298      -0.6409      2.00000
    299      -0.6198      2.00000
    300      -0.6088      2.00000
    301      -0.5886      2.00000
    302      -0.5571      2.00000
    303      -0.5529      2.00000
    304      -0.5462      2.00000
    305      -0.5304      2.00000
    306      -0.4915      2.00000
    307      -0.4642      2.00000
    308      -0.4618      2.00000
    309      -0.4447      2.00000
    310      -0.4251      2.00000
    311      -0.4014      2.00000
    312      -0.3773      2.00000
    313      -0.3684      2.00000
    314      -0.3657      2.00000
    315      -0.3457      2.00000
    316      -0.3337      2.00000
    317      -0.3042      2.00000
    318      -0.3019      2.00000
    319      -0.2894      2.00000
    320      -0.2831      2.00000
    321      -0.2610      2.00000
    322      -0.2353      2.00000
    323      -0.2296      2.00000
    324      -0.2241      2.00000
    325      -0.2182      2.00000
    326      -0.1960      2.00000
    327      -0.1799      2.00000
    328      -0.1642      2.00000
    329      -0.1547      2.00000
    330      -0.1351      2.00000
    331      -0.1179      2.00000
    332      -0.1173      2.00000
    333      -0.0819      2.00000
    334      -0.0731      2.00000
    335      -0.0518      2.00000
    336      -0.0214      2.00000
    337       0.0037      2.00000
    338       0.0118      2.00000
    339       0.0314      2.00000
    340       0.0429      2.00000
    341       0.0640      2.00000
    342       0.0793      2.00000
    343       0.0862      2.00000
    344       0.1192      2.00000
    345       0.1503      2.00000
    346       0.1738      2.00000
    347       0.2058      2.00000
    348       0.2153      2.00000
    349       0.2301      2.00000
    350       0.2355      2.00000
    351       0.2600      2.00000
    352       0.2794      2.00000
    353       0.3052      2.00000
    354       0.3326      2.00000
    355       0.3467      2.00000
    356       0.3798      2.00000
    357       0.4121      2.00000
    358       0.4228      2.00000
    359       0.4634      2.00000
    360       0.4762      2.00000
    361       0.4888      2.00000
    362       0.5320      2.00000
    363       0.5486      2.00000
    364       0.5593      2.00000
    365       0.6541      2.00000
    366       0.6777      2.00000
    367       0.6841      2.00000
    368       0.7042      2.00000
    369       0.7212      2.00000
    370       0.7561      2.00000
    371       0.8284      2.00000
    372       0.8587      2.00000
    373       0.9087      2.00000
    374       0.9243      2.00000
    375       0.9737      2.00000
    376       1.0038      2.00000
    377       1.0292      2.00000
    378       1.0488      2.00000
    379       1.0589      2.00000
    380       1.0891      2.00000
    381       1.1043      2.00000
    382       1.1164      2.00000
    383       1.1610      2.00000
    384       1.1651      2.00000
    385       1.1927      2.00000
    386       1.2002      2.00000
    387       1.2206      2.00000
    388       1.2408      2.00000
    389       1.2533      2.00000
    390       1.2633      2.00000
    391       1.2729      2.00000
    392       1.2865      2.00000
    393       1.2891      2.00000
    394       1.3217      2.00000
    395       1.3373      2.00000
    396       1.3484      2.00000
    397       1.3684      2.00000
    398       1.3797      2.00000
    399       1.4005      2.00000
    400       1.4036      2.00000
    401       1.4164      2.00000
    402       1.4347      2.00000
    403       1.4453      2.00000
    404       1.4710      2.00000
    405       1.4734      2.00000
    406       1.4826      2.00000
    407       1.4971      2.00000
    408       1.5108      2.00000
    409       1.5154      2.00000
    410       1.5457      2.00000
    411       1.5520      2.00000
    412       1.5709      2.00000
    413       1.6008      2.00000
    414       1.6105      2.00000
    415       1.6145      2.00000
    416       1.6270      2.00000
    417       1.6475      2.00000
    418       1.6524      2.00000
    419       1.6963      2.00000
    420       1.6986      2.00000
    421       1.7154      2.00000
    422       1.7458      2.00000
    423       1.7676      2.00000
    424       1.7857      2.00000
    425       1.7999      2.00000
    426       1.8217      2.00000
    427       1.8338      2.00000
    428       1.8782      2.00000
    429       1.9345      2.00000
    430       1.9679      2.00000
    431       1.9925      2.00000
    432       2.0470      2.00000
    433       7.2471      0.00000
    434       7.9372      0.00000
    435       8.0055      0.00000
    436       8.0719      0.00000
    437       8.0765      0.00000
    438       8.1583      0.00000
    439       8.2289      0.00000
    440       8.3565      0.00000
    441       8.3993      0.00000
    442       8.4420      0.00000
    443       8.4678      0.00000
    444       8.5186      0.00000
    445       8.5699      0.00000
    446       8.5975      0.00000
    447       8.6127      0.00000
    448       8.6253      0.00000
    449       8.6561      0.00000
    450       8.6722      0.00000
    451       8.7154      0.00000
    452       8.7411      0.00000
    453       8.7729      0.00000
    454       8.7988      0.00000
    455       8.8205      0.00000
    456       8.8273      0.00000
    457       8.8642      0.00000
    458       8.8839      0.00000
    459       8.9057      0.00000
    460       8.9131      0.00000
    461       8.9488      0.00000
    462       8.9835      0.00000
    463       8.9995      0.00000
    464       9.0064      0.00000
    465       9.0276      0.00000
    466       9.0436      0.00000
    467       9.0737      0.00000
    468       9.0907      0.00000
    469       9.1037      0.00000
    470       9.1216      0.00000
    471       9.1470      0.00000
    472       9.1610      0.00000
    473       9.1826      0.00000
    474       9.2043      0.00000
    475       9.2126      0.00000
    476       9.2245      0.00000
    477       9.2320      0.00000
    478       9.2578      0.00000
    479       9.2602      0.00000
    480       9.2714      0.00000
    481       9.3025      0.00000
    482       9.3139      0.00000
    483       9.3266      0.00000
    484       9.3371      0.00000
    485       9.3628      0.00000
    486       9.3775      0.00000
    487       9.3952      0.00000
    488       9.4041      0.00000
    489       9.4131      0.00000
    490       9.4153      0.00000
    491       9.4362      0.00000
    492       9.4421      0.00000
    493       9.4626      0.00000
    494       9.4719      0.00000
    495       9.5050      0.00000
    496       9.5129      0.00000
    497       9.5272      0.00000
    498       9.5386      0.00000
    499       9.5529      0.00000
    500       9.5709      0.00000
    501       9.5770      0.00000
    502       9.6001      0.00000
    503       9.6055      0.00000
    504       9.6171      0.00000
    505       9.6223      0.00000
    506       9.6369      0.00000
    507       9.6459      0.00000
    508       9.6603      0.00000
    509       9.6745      0.00000
    510       9.6876      0.00000
    511       9.7024      0.00000
    512       9.7083      0.00000
    513       9.7128      0.00000
    514       9.7346      0.00000
    515       9.7682      0.00000
    516       9.7864      0.00000
    517       9.8055      0.00000
    518       9.8167      0.00000
    519       9.8375      0.00000
    520       9.8521      0.00000
    521       9.8533      0.00000
    522       9.8835      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2783      2.00000
      3     -36.2303      2.00000
      4     -36.1856      2.00000
      5     -36.1638      2.00000
      6     -36.1328      2.00000
      7     -36.1083      2.00000
      8     -35.9546      2.00000
      9     -35.9003      2.00000
     10     -35.8769      2.00000
     11     -35.8558      2.00000
     12     -35.8113      2.00000
     13     -35.7757      2.00000
     14     -35.7536      2.00000
     15     -35.7468      2.00000
     16     -35.7370      2.00000
     17     -35.7257      2.00000
     18     -35.7126      2.00000
     19     -35.6934      2.00000
     20     -35.6815      2.00000
     21     -35.6636      2.00000
     22     -35.5385      2.00000
     23     -35.5334      2.00000
     24     -35.5285      2.00000
     25     -35.5209      2.00000
     26     -35.4973      2.00000
     27     -35.4954      2.00000
     28     -35.4303      2.00000
     29     -35.4281      2.00000
     30     -35.4249      2.00000
     31     -18.8603      2.00000
     32     -18.6571      2.00000
     33     -18.5927      2.00000
     34     -18.3838      2.00000
     35     -18.3748      2.00000
     36     -18.3302      2.00000
     37     -18.3126      2.00000
     38     -18.2632      2.00000
     39     -18.2296      2.00000
     40     -18.2073      2.00000
     41     -18.1175      2.00000
     42     -18.1020      2.00000
     43     -18.0414      2.00000
     44     -18.0276      2.00000
     45     -18.0143      2.00000
     46     -17.9918      2.00000
     47     -17.9829      2.00000
     48     -17.9162      2.00000
     49     -17.8489      2.00000
     50     -17.6538      2.00000
     51     -17.6285      2.00000
     52     -17.5777      2.00000
     53     -17.5268      2.00000
     54     -17.4860      2.00000
     55     -17.4622      2.00000
     56     -17.4398      2.00000
     57     -17.4257      2.00000
     58     -17.3947      2.00000
     59     -17.3633      2.00000
     60     -17.3394      2.00000
     61     -17.3197      2.00000
     62     -17.3018      2.00000
     63     -17.2697      2.00000
     64     -17.2295      2.00000
     65     -17.2243      2.00000
     66     -17.2195      2.00000
     67     -17.2128      2.00000
     68     -17.1963      2.00000
     69     -17.1872      2.00000
     70     -17.1709      2.00000
     71     -17.1658      2.00000
     72     -17.1334      2.00000
     73     -17.1201      2.00000
     74     -17.1041      2.00000
     75     -17.0808      2.00000
     76     -17.0679      2.00000
     77     -17.0561      2.00000
     78     -17.0436      2.00000
     79     -17.0318      2.00000
     80     -17.0268      2.00000
     81     -17.0123      2.00000
     82     -17.0087      2.00000
     83     -17.0005      2.00000
     84     -16.9885      2.00000
     85     -16.9754      2.00000
     86     -16.9677      2.00000
     87     -16.9647      2.00000
     88     -16.9611      2.00000
     89     -16.9517      2.00000
     90     -16.9381      2.00000
     91     -16.9193      2.00000
     92     -16.9131      2.00000
     93     -16.8916      2.00000
     94     -16.8869      2.00000
     95     -16.8766      2.00000
     96     -16.8652      2.00000
     97     -16.8537      2.00000
     98     -16.8433      2.00000
     99     -16.8422      2.00000
    100     -16.8257      2.00000
    101     -16.8215      2.00000
    102     -16.8132      2.00000
    103     -16.7913      2.00000
    104     -16.7888      2.00000
    105     -16.7869      2.00000
    106     -16.7767      2.00000
    107     -16.7679      2.00000
    108     -16.7546      2.00000
    109     -16.7485      2.00000
    110     -16.7387      2.00000
    111     -16.7338      2.00000
    112     -16.7216      2.00000
    113     -16.7093      2.00000
    114     -16.6964      2.00000
    115     -16.6938      2.00000
    116     -16.6875      2.00000
    117     -16.6789      2.00000
    118     -16.6612      2.00000
    119     -16.6450      2.00000
    120     -16.6355      2.00000
    121     -16.6251      2.00000
    122     -16.6134      2.00000
    123     -16.5937      2.00000
    124     -16.5918      2.00000
    125     -16.5762      2.00000
    126     -16.5674      2.00000
    127     -16.5640      2.00000
    128     -16.5510      2.00000
    129     -16.5450      2.00000
    130     -16.5376      2.00000
    131     -16.5266      2.00000
    132     -16.4881      2.00000
    133     -16.4648      2.00000
    134     -16.4347      2.00000
    135     -16.4284      2.00000
    136     -16.3982      2.00000
    137     -16.3948      2.00000
    138     -16.3618      2.00000
    139     -16.3333      2.00000
    140     -15.8329      2.00000
    141     -15.7541      2.00000
    142     -15.7333      2.00000
    143     -15.6822      2.00000
    144     -15.5902      2.00000
    145     -15.5518      2.00000
    146     -15.5304      2.00000
    147     -15.5009      2.00000
    148     -15.4334      2.00000
    149     -15.4055      2.00000
    150     -15.3924      2.00000
    151     -15.3846      2.00000
    152     -15.3769      2.00000
    153     -15.3460      2.00000
    154     -15.3278      2.00000
    155     -15.3171      2.00000
    156     -15.2874      2.00000
    157     -15.2674      2.00000
    158     -15.2403      2.00000
    159     -15.2206      2.00000
    160     -15.2170      2.00000
    161     -15.1966      2.00000
    162     -15.1957      2.00000
    163     -15.1829      2.00000
    164     -15.1781      2.00000
    165     -15.1733      2.00000
    166     -15.1645      2.00000
    167     -15.1589      2.00000
    168     -15.1368      2.00000
    169     -15.1102      2.00000
    170     -15.0971      2.00000
    171     -15.0768      2.00000
    172     -15.0671      2.00000
    173     -15.0482      2.00000
    174     -15.0391      2.00000
    175     -15.0249      2.00000
    176     -15.0028      2.00000
    177     -14.9965      2.00000
    178     -14.9883      2.00000
    179     -14.9728      2.00000
    180     -14.9564      2.00000
    181     -14.9331      2.00000
    182     -14.9228      2.00000
    183     -14.9079      2.00000
    184     -14.8928      2.00000
    185     -14.8872      2.00000
    186     -14.8650      2.00000
    187     -14.8529      2.00000
    188     -14.8392      2.00000
    189     -14.8261      2.00000
    190     -14.8128      2.00000
    191     -14.7884      2.00000
    192     -14.7642      2.00000
    193     -14.7573      2.00000
    194     -14.7325      2.00000
    195     -14.7214      2.00000
    196     -14.5516      2.00000
    197     -14.5300      2.00000
    198     -14.4531      2.00000
    199      -6.4942      2.00000
    200      -5.4286      2.00000
    201      -5.3146      2.00000
    202      -5.2981      2.00000
    203      -5.0871      2.00000
    204      -5.0753      2.00000
    205      -4.9876      2.00000
    206      -4.9616      2.00000
    207      -4.9571      2.00000
    208      -4.9332      2.00000
    209      -4.8798      2.00000
    210      -4.7988      2.00000
    211      -4.7887      2.00000
    212      -4.7479      2.00000
    213      -4.7008      2.00000
    214      -4.6727      2.00000
    215      -4.6645      2.00000
    216      -4.6018      2.00000
    217      -4.5335      2.00000
    218      -3.6810      2.00000
    219      -3.4954      2.00000
    220      -3.3994      2.00000
    221      -3.2732      2.00000
    222      -3.2484      2.00000
    223      -3.1883      2.00000
    224      -3.1405      2.00000
    225      -3.0898      2.00000
    226      -3.0718      2.00000
    227      -3.0453      2.00000
    228      -3.0072      2.00000
    229      -2.9829      2.00000
    230      -2.9774      2.00000
    231      -2.9641      2.00000
    232      -2.9561      2.00000
    233      -2.9168      2.00000
    234      -2.9023      2.00000
    235      -2.8622      2.00000
    236      -2.8260      2.00000
    237      -2.8017      2.00000
    238      -2.7917      2.00000
    239      -2.7669      2.00000
    240      -2.7357      2.00000
    241      -2.7265      2.00000
    242      -2.7203      2.00000
    243      -2.7146      2.00000
    244      -2.7004      2.00000
    245      -2.6918      2.00000
    246      -2.6840      2.00000
    247      -2.6495      2.00000
    248      -2.6326      2.00000
    249      -2.6185      2.00000
    250      -2.5888      2.00000
    251      -2.5819      2.00000
    252      -2.5645      2.00000
    253      -2.5552      2.00000
    254      -2.5371      2.00000
    255      -2.5113      2.00000
    256      -2.4937      2.00000
    257      -2.4742      2.00000
    258      -2.4430      2.00000
    259      -2.4188      2.00000
    260      -2.3878      2.00000
    261      -2.3837      2.00000
    262      -2.3720      2.00000
    263      -2.3398      2.00000
    264      -2.3290      2.00000
    265      -2.3043      2.00000
    266      -2.2817      2.00000
    267      -2.2464      2.00000
    268      -2.2160      2.00000
    269      -2.2001      2.00000
    270      -2.1812      2.00000
    271      -2.1743      2.00000
    272      -2.1422      2.00000
    273      -2.1213      2.00000
    274      -2.0826      2.00000
    275      -2.0203      2.00000
    276      -1.9371      2.00000
    277      -1.6231      2.00000
    278      -1.4760      2.00000
    279      -1.2214      2.00000
    280      -1.1633      2.00000
    281      -1.0985      2.00000
    282      -1.0750      2.00000
    283      -0.9962      2.00000
    284      -0.9873      2.00000
    285      -0.9526      2.00000
    286      -0.8789      2.00000
    287      -0.8535      2.00000
    288      -0.8409      2.00000
    289      -0.7996      2.00000
    290      -0.7882      2.00000
    291      -0.7654      2.00000
    292      -0.7430      2.00000
    293      -0.7350      2.00000
    294      -0.7254      2.00000
    295      -0.6892      2.00000
    296      -0.6729      2.00000
    297      -0.6572      2.00000
    298      -0.6454      2.00000
    299      -0.6309      2.00000
    300      -0.6215      2.00000
    301      -0.5968      2.00000
    302      -0.5615      2.00000
    303      -0.5492      2.00000
    304      -0.5430      2.00000
    305      -0.5355      2.00000
    306      -0.4925      2.00000
    307      -0.4774      2.00000
    308      -0.4530      2.00000
    309      -0.4496      2.00000
    310      -0.4215      2.00000
    311      -0.3900      2.00000
    312      -0.3886      2.00000
    313      -0.3803      2.00000
    314      -0.3622      2.00000
    315      -0.3383      2.00000
    316      -0.3220      2.00000
    317      -0.3064      2.00000
    318      -0.2990      2.00000
    319      -0.2840      2.00000
    320      -0.2759      2.00000
    321      -0.2664      2.00000
    322      -0.2439      2.00000
    323      -0.2341      2.00000
    324      -0.2254      2.00000
    325      -0.2097      2.00000
    326      -0.2054      2.00000
    327      -0.1778      2.00000
    328      -0.1569      2.00000
    329      -0.1525      2.00000
    330      -0.1398      2.00000
    331      -0.1153      2.00000
    332      -0.1120      2.00000
    333      -0.0821      2.00000
    334      -0.0686      2.00000
    335      -0.0401      2.00000
    336      -0.0141      2.00000
    337      -0.0043      2.00000
    338       0.0147      2.00000
    339       0.0231      2.00000
    340       0.0484      2.00000
    341       0.0654      2.00000
    342       0.0732      2.00000
    343       0.0758      2.00000
    344       0.1373      2.00000
    345       0.1559      2.00000
    346       0.1615      2.00000
    347       0.2021      2.00000
    348       0.2104      2.00000
    349       0.2295      2.00000
    350       0.2450      2.00000
    351       0.2545      2.00000
    352       0.2780      2.00000
    353       0.3085      2.00000
    354       0.3357      2.00000
    355       0.3411      2.00000
    356       0.3861      2.00000
    357       0.4068      2.00000
    358       0.4315      2.00000
    359       0.4500      2.00000
    360       0.4822      2.00000
    361       0.4918      2.00000
    362       0.5184      2.00000
    363       0.5516      2.00000
    364       0.5608      2.00000
    365       0.6509      2.00000
    366       0.6829      2.00000
    367       0.6976      2.00000
    368       0.7100      2.00000
    369       0.7255      2.00000
    370       0.7591      2.00000
    371       0.8406      2.00000
    372       0.8633      2.00000
    373       0.9089      2.00000
    374       0.9442      2.00000
    375       0.9587      2.00000
    376       1.0005      2.00000
    377       1.0169      2.00000
    378       1.0410      2.00000
    379       1.0583      2.00000
    380       1.0939      2.00000
    381       1.1072      2.00000
    382       1.1273      2.00000
    383       1.1489      2.00000
    384       1.1507      2.00000
    385       1.1780      2.00000
    386       1.2128      2.00000
    387       1.2232      2.00000
    388       1.2437      2.00000
    389       1.2483      2.00000
    390       1.2586      2.00000
    391       1.2662      2.00000
    392       1.2887      2.00000
    393       1.3037      2.00000
    394       1.3287      2.00000
    395       1.3344      2.00000
    396       1.3469      2.00000
    397       1.3756      2.00000
    398       1.3817      2.00000
    399       1.3912      2.00000
    400       1.4107      2.00000
    401       1.4172      2.00000
    402       1.4336      2.00000
    403       1.4434      2.00000
    404       1.4548      2.00000
    405       1.4693      2.00000
    406       1.4835      2.00000
    407       1.4940      2.00000
    408       1.5067      2.00000
    409       1.5206      2.00000
    410       1.5338      2.00000
    411       1.5559      2.00000
    412       1.5812      2.00000
    413       1.5908      2.00000
    414       1.6119      2.00000
    415       1.6207      2.00000
    416       1.6273      2.00000
    417       1.6446      2.00000
    418       1.6669      2.00000
    419       1.6876      2.00000
    420       1.7066      2.00000
    421       1.7221      2.00000
    422       1.7475      2.00000
    423       1.7616      2.00000
    424       1.7882      2.00000
    425       1.8051      2.00000
    426       1.8214      2.00000
    427       1.8336      2.00000
    428       1.8783      2.00000
    429       1.9328      2.00000
    430       1.9689      2.00000
    431       1.9919      2.00000
    432       2.0455      2.00000
    433       7.2550      0.00000
    434       7.8710      0.00000
    435       8.0168      0.00000
    436       8.0892      0.00000
    437       8.1015      0.00000
    438       8.1309      0.00000
    439       8.2827      0.00000
    440       8.3776      0.00000
    441       8.3798      0.00000
    442       8.4401      0.00000
    443       8.4665      0.00000
    444       8.5048      0.00000
    445       8.5318      0.00000
    446       8.5798      0.00000
    447       8.6289      0.00000
    448       8.6462      0.00000
    449       8.6735      0.00000
    450       8.7068      0.00000
    451       8.7465      0.00000
    452       8.7476      0.00000
    453       8.7555      0.00000
    454       8.7854      0.00000
    455       8.8213      0.00000
    456       8.8428      0.00000
    457       8.8782      0.00000
    458       8.8933      0.00000
    459       8.9116      0.00000
    460       8.9247      0.00000
    461       8.9405      0.00000
    462       8.9451      0.00000
    463       8.9858      0.00000
    464       9.0086      0.00000
    465       9.0352      0.00000
    466       9.0389      0.00000
    467       9.0629      0.00000
    468       9.0823      0.00000
    469       9.1044      0.00000
    470       9.1137      0.00000
    471       9.1354      0.00000
    472       9.1459      0.00000
    473       9.1657      0.00000
    474       9.1782      0.00000
    475       9.1936      0.00000
    476       9.2176      0.00000
    477       9.2271      0.00000
    478       9.2455      0.00000
    479       9.2706      0.00000
    480       9.2846      0.00000
    481       9.2975      0.00000
    482       9.3107      0.00000
    483       9.3273      0.00000
    484       9.3417      0.00000
    485       9.3596      0.00000
    486       9.3647      0.00000
    487       9.3779      0.00000
    488       9.3809      0.00000
    489       9.4044      0.00000
    490       9.4228      0.00000
    491       9.4390      0.00000
    492       9.4521      0.00000
    493       9.4555      0.00000
    494       9.4929      0.00000
    495       9.5076      0.00000
    496       9.5177      0.00000
    497       9.5304      0.00000
    498       9.5530      0.00000
    499       9.5567      0.00000
    500       9.5615      0.00000
    501       9.5779      0.00000
    502       9.5944      0.00000
    503       9.5975      0.00000
    504       9.6077      0.00000
    505       9.6271      0.00000
    506       9.6353      0.00000
    507       9.6431      0.00000
    508       9.6531      0.00000
    509       9.6741      0.00000
    510       9.6915      0.00000
    511       9.6985      0.00000
    512       9.7166      0.00000
    513       9.7216      0.00000
    514       9.7429      0.00000
    515       9.7557      0.00000
    516       9.7679      0.00000
    517       9.8120      0.00000
    518       9.8285      0.00000
    519       9.8449      0.00000
    520       9.8563      0.00000
    521       9.8625      0.00000
    522       9.8829      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2783      2.00000
      3     -36.2303      2.00000
      4     -36.1856      2.00000
      5     -36.1638      2.00000
      6     -36.1328      2.00000
      7     -36.1083      2.00000
      8     -35.9546      2.00000
      9     -35.9003      2.00000
     10     -35.8769      2.00000
     11     -35.8558      2.00000
     12     -35.8113      2.00000
     13     -35.7757      2.00000
     14     -35.7536      2.00000
     15     -35.7468      2.00000
     16     -35.7370      2.00000
     17     -35.7257      2.00000
     18     -35.7126      2.00000
     19     -35.6934      2.00000
     20     -35.6815      2.00000
     21     -35.6636      2.00000
     22     -35.5385      2.00000
     23     -35.5334      2.00000
     24     -35.5285      2.00000
     25     -35.5209      2.00000
     26     -35.4973      2.00000
     27     -35.4954      2.00000
     28     -35.4304      2.00000
     29     -35.4281      2.00000
     30     -35.4249      2.00000
     31     -18.8416      2.00000
     32     -18.6588      2.00000
     33     -18.6088      2.00000
     34     -18.3915      2.00000
     35     -18.3795      2.00000
     36     -18.3394      2.00000
     37     -18.2926      2.00000
     38     -18.2741      2.00000
     39     -18.2353      2.00000
     40     -18.2087      2.00000
     41     -18.1156      2.00000
     42     -18.0996      2.00000
     43     -18.0376      2.00000
     44     -18.0362      2.00000
     45     -18.0174      2.00000
     46     -17.9985      2.00000
     47     -17.9783      2.00000
     48     -17.9084      2.00000
     49     -17.8499      2.00000
     50     -17.6755      2.00000
     51     -17.5792      2.00000
     52     -17.5554      2.00000
     53     -17.5284      2.00000
     54     -17.5154      2.00000
     55     -17.4786      2.00000
     56     -17.4166      2.00000
     57     -17.4022      2.00000
     58     -17.3818      2.00000
     59     -17.3553      2.00000
     60     -17.3400      2.00000
     61     -17.3281      2.00000
     62     -17.3138      2.00000
     63     -17.2903      2.00000
     64     -17.2397      2.00000
     65     -17.2183      2.00000
     66     -17.2152      2.00000
     67     -17.2107      2.00000
     68     -17.1920      2.00000
     69     -17.1783      2.00000
     70     -17.1766      2.00000
     71     -17.1641      2.00000
     72     -17.1392      2.00000
     73     -17.1284      2.00000
     74     -17.1145      2.00000
     75     -17.0867      2.00000
     76     -17.0753      2.00000
     77     -17.0632      2.00000
     78     -17.0422      2.00000
     79     -17.0336      2.00000
     80     -17.0217      2.00000
     81     -17.0142      2.00000
     82     -17.0087      2.00000
     83     -16.9979      2.00000
     84     -16.9829      2.00000
     85     -16.9715      2.00000
     86     -16.9656      2.00000
     87     -16.9552      2.00000
     88     -16.9530      2.00000
     89     -16.9485      2.00000
     90     -16.9317      2.00000
     91     -16.9229      2.00000
     92     -16.9162      2.00000
     93     -16.9007      2.00000
     94     -16.8955      2.00000
     95     -16.8847      2.00000
     96     -16.8651      2.00000
     97     -16.8605      2.00000
     98     -16.8487      2.00000
     99     -16.8356      2.00000
    100     -16.8277      2.00000
    101     -16.8211      2.00000
    102     -16.8046      2.00000
    103     -16.7921      2.00000
    104     -16.7849      2.00000
    105     -16.7782      2.00000
    106     -16.7754      2.00000
    107     -16.7678      2.00000
    108     -16.7629      2.00000
    109     -16.7420      2.00000
    110     -16.7347      2.00000
    111     -16.7278      2.00000
    112     -16.7191      2.00000
    113     -16.7082      2.00000
    114     -16.6983      2.00000
    115     -16.6973      2.00000
    116     -16.6796      2.00000
    117     -16.6756      2.00000
    118     -16.6710      2.00000
    119     -16.6486      2.00000
    120     -16.6393      2.00000
    121     -16.6223      2.00000
    122     -16.6137      2.00000
    123     -16.5961      2.00000
    124     -16.5902      2.00000
    125     -16.5829      2.00000
    126     -16.5691      2.00000
    127     -16.5636      2.00000
    128     -16.5501      2.00000
    129     -16.5425      2.00000
    130     -16.5397      2.00000
    131     -16.5297      2.00000
    132     -16.4834      2.00000
    133     -16.4654      2.00000
    134     -16.4306      2.00000
    135     -16.4287      2.00000
    136     -16.3977      2.00000
    137     -16.3969      2.00000
    138     -16.3626      2.00000
    139     -16.3328      2.00000
    140     -15.8532      2.00000
    141     -15.7402      2.00000
    142     -15.7276      2.00000
    143     -15.6741      2.00000
    144     -15.5914      2.00000
    145     -15.5530      2.00000
    146     -15.5348      2.00000
    147     -15.4818      2.00000
    148     -15.4521      2.00000
    149     -15.4082      2.00000
    150     -15.4063      2.00000
    151     -15.3725      2.00000
    152     -15.3561      2.00000
    153     -15.3408      2.00000
    154     -15.3326      2.00000
    155     -15.3231      2.00000
    156     -15.2904      2.00000
    157     -15.2756      2.00000
    158     -15.2411      2.00000
    159     -15.2191      2.00000
    160     -15.2078      2.00000
    161     -15.2050      2.00000
    162     -15.1963      2.00000
    163     -15.1915      2.00000
    164     -15.1736      2.00000
    165     -15.1701      2.00000
    166     -15.1686      2.00000
    167     -15.1616      2.00000
    168     -15.1316      2.00000
    169     -15.1084      2.00000
    170     -15.0943      2.00000
    171     -15.0817      2.00000
    172     -15.0676      2.00000
    173     -15.0465      2.00000
    174     -15.0417      2.00000
    175     -15.0248      2.00000
    176     -15.0063      2.00000
    177     -14.9942      2.00000
    178     -14.9823      2.00000
    179     -14.9770      2.00000
    180     -14.9572      2.00000
    181     -14.9329      2.00000
    182     -14.9194      2.00000
    183     -14.9124      2.00000
    184     -14.8887      2.00000
    185     -14.8862      2.00000
    186     -14.8627      2.00000
    187     -14.8556      2.00000
    188     -14.8434      2.00000
    189     -14.8214      2.00000
    190     -14.8141      2.00000
    191     -14.7907      2.00000
    192     -14.7663      2.00000
    193     -14.7554      2.00000
    194     -14.7324      2.00000
    195     -14.7228      2.00000
    196     -14.5509      2.00000
    197     -14.5294      2.00000
    198     -14.4536      2.00000
    199      -6.4899      2.00000
    200      -5.4356      2.00000
    201      -5.3540      2.00000
    202      -5.2459      2.00000
    203      -5.0813      2.00000
    204      -5.0793      2.00000
    205      -4.9871      2.00000
    206      -4.9668      2.00000
    207      -4.9650      2.00000
    208      -4.9341      2.00000
    209      -4.8767      2.00000
    210      -4.7972      2.00000
    211      -4.7903      2.00000
    212      -4.7486      2.00000
    213      -4.7075      2.00000
    214      -4.6734      2.00000
    215      -4.6590      2.00000
    216      -4.5980      2.00000
    217      -4.5344      2.00000
    218      -3.6828      2.00000
    219      -3.4495      2.00000
    220      -3.3973      2.00000
    221      -3.2748      2.00000
    222      -3.2414      2.00000
    223      -3.1579      2.00000
    224      -3.1078      2.00000
    225      -3.0976      2.00000
    226      -3.0802      2.00000
    227      -3.0742      2.00000
    228      -3.0151      2.00000
    229      -2.9984      2.00000
    230      -2.9777      2.00000
    231      -2.9569      2.00000
    232      -2.9353      2.00000
    233      -2.9197      2.00000
    234      -2.9011      2.00000
    235      -2.8643      2.00000
    236      -2.8264      2.00000
    237      -2.8175      2.00000
    238      -2.7876      2.00000
    239      -2.7630      2.00000
    240      -2.7508      2.00000
    241      -2.7453      2.00000
    242      -2.7312      2.00000
    243      -2.7185      2.00000
    244      -2.7033      2.00000
    245      -2.6958      2.00000
    246      -2.6669      2.00000
    247      -2.6606      2.00000
    248      -2.6322      2.00000
    249      -2.6164      2.00000
    250      -2.5921      2.00000
    251      -2.5762      2.00000
    252      -2.5692      2.00000
    253      -2.5562      2.00000
    254      -2.5513      2.00000
    255      -2.5097      2.00000
    256      -2.4923      2.00000
    257      -2.4745      2.00000
    258      -2.4406      2.00000
    259      -2.4121      2.00000
    260      -2.3959      2.00000
    261      -2.3887      2.00000
    262      -2.3749      2.00000
    263      -2.3408      2.00000
    264      -2.3331      2.00000
    265      -2.2995      2.00000
    266      -2.2804      2.00000
    267      -2.2530      2.00000
    268      -2.2214      2.00000
    269      -2.2022      2.00000
    270      -2.1860      2.00000
    271      -2.1801      2.00000
    272      -2.1457      2.00000
    273      -2.1197      2.00000
    274      -2.0770      2.00000
    275      -2.0159      2.00000
    276      -1.9360      2.00000
    277      -1.6245      2.00000
    278      -1.5415      2.00000
    279      -1.2260      2.00000
    280      -1.1344      2.00000
    281      -1.0832      2.00000
    282      -1.0429      2.00000
    283      -0.9838      2.00000
    284      -0.9752      2.00000
    285      -0.9542      2.00000
    286      -0.8998      2.00000
    287      -0.8686      2.00000
    288      -0.8182      2.00000
    289      -0.8078      2.00000
    290      -0.7842      2.00000
    291      -0.7676      2.00000
    292      -0.7622      2.00000
    293      -0.7191      2.00000
    294      -0.7160      2.00000
    295      -0.6972      2.00000
    296      -0.6845      2.00000
    297      -0.6753      2.00000
    298      -0.6490      2.00000
    299      -0.6298      2.00000
    300      -0.6214      2.00000
    301      -0.6097      2.00000
    302      -0.5577      2.00000
    303      -0.5469      2.00000
    304      -0.5380      2.00000
    305      -0.5219      2.00000
    306      -0.4913      2.00000
    307      -0.4685      2.00000
    308      -0.4558      2.00000
    309      -0.4412      2.00000
    310      -0.4249      2.00000
    311      -0.3820      2.00000
    312      -0.3784      2.00000
    313      -0.3737      2.00000
    314      -0.3551      2.00000
    315      -0.3456      2.00000
    316      -0.3184      2.00000
    317      -0.3092      2.00000
    318      -0.2974      2.00000
    319      -0.2887      2.00000
    320      -0.2774      2.00000
    321      -0.2656      2.00000
    322      -0.2458      2.00000
    323      -0.2344      2.00000
    324      -0.2232      2.00000
    325      -0.2117      2.00000
    326      -0.2068      2.00000
    327      -0.1798      2.00000
    328      -0.1676      2.00000
    329      -0.1400      2.00000
    330      -0.1290      2.00000
    331      -0.1231      2.00000
    332      -0.1154      2.00000
    333      -0.0888      2.00000
    334      -0.0661      2.00000
    335      -0.0560      2.00000
    336      -0.0142      2.00000
    337       0.0071      2.00000
    338       0.0119      2.00000
    339       0.0288      2.00000
    340       0.0468      2.00000
    341       0.0745      2.00000
    342       0.0833      2.00000
    343       0.0886      2.00000
    344       0.1235      2.00000
    345       0.1571      2.00000
    346       0.1695      2.00000
    347       0.1991      2.00000
    348       0.2146      2.00000
    349       0.2231      2.00000
    350       0.2451      2.00000
    351       0.2519      2.00000
    352       0.2799      2.00000
    353       0.3044      2.00000
    354       0.3367      2.00000
    355       0.3502      2.00000
    356       0.3845      2.00000
    357       0.4081      2.00000
    358       0.4249      2.00000
    359       0.4545      2.00000
    360       0.4780      2.00000
    361       0.4933      2.00000
    362       0.5263      2.00000
    363       0.5514      2.00000
    364       0.5560      2.00000
    365       0.6521      2.00000
    366       0.6595      2.00000
    367       0.6806      2.00000
    368       0.7080      2.00000
    369       0.7239      2.00000
    370       0.8166      2.00000
    371       0.8421      2.00000
    372       0.8657      2.00000
    373       0.9118      2.00000
    374       0.9232      2.00000
    375       0.9566      2.00000
    376       0.9987      2.00000
    377       1.0190      2.00000
    378       1.0441      2.00000
    379       1.0478      2.00000
    380       1.0777      2.00000
    381       1.0890      2.00000
    382       1.1040      2.00000
    383       1.1485      2.00000
    384       1.1746      2.00000
    385       1.1980      2.00000
    386       1.2107      2.00000
    387       1.2254      2.00000
    388       1.2433      2.00000
    389       1.2494      2.00000
    390       1.2583      2.00000
    391       1.2723      2.00000
    392       1.2841      2.00000
    393       1.2954      2.00000
    394       1.3282      2.00000
    395       1.3415      2.00000
    396       1.3473      2.00000
    397       1.3726      2.00000
    398       1.3953      2.00000
    399       1.3956      2.00000
    400       1.4071      2.00000
    401       1.4185      2.00000
    402       1.4317      2.00000
    403       1.4339      2.00000
    404       1.4653      2.00000
    405       1.4721      2.00000
    406       1.4806      2.00000
    407       1.5104      2.00000
    408       1.5144      2.00000
    409       1.5235      2.00000
    410       1.5346      2.00000
    411       1.5570      2.00000
    412       1.5736      2.00000
    413       1.5981      2.00000
    414       1.6096      2.00000
    415       1.6155      2.00000
    416       1.6251      2.00000
    417       1.6466      2.00000
    418       1.6634      2.00000
    419       1.6929      2.00000
    420       1.7012      2.00000
    421       1.7137      2.00000
    422       1.7368      2.00000
    423       1.7670      2.00000
    424       1.7820      2.00000
    425       1.8056      2.00000
    426       1.8205      2.00000
    427       1.8390      2.00000
    428       1.8740      2.00000
    429       1.9350      2.00000
    430       1.9693      2.00000
    431       1.9924      2.00000
    432       2.0455      2.00000
    433       7.2056      0.00000
    434       7.9294      0.00000
    435       7.9916      0.00000
    436       8.0618      0.00000
    437       8.1021      0.00000
    438       8.1355      0.00000
    439       8.2702      0.00000
    440       8.3357      0.00000
    441       8.3975      0.00000
    442       8.4708      0.00000
    443       8.4923      0.00000
    444       8.5157      0.00000
    445       8.5660      0.00000
    446       8.6018      0.00000
    447       8.6069      0.00000
    448       8.6313      0.00000
    449       8.6636      0.00000
    450       8.6929      0.00000
    451       8.7109      0.00000
    452       8.7419      0.00000
    453       8.7631      0.00000
    454       8.8040      0.00000
    455       8.8237      0.00000
    456       8.8473      0.00000
    457       8.8550      0.00000
    458       8.8803      0.00000
    459       8.8972      0.00000
    460       8.9453      0.00000
    461       8.9610      0.00000
    462       8.9771      0.00000
    463       8.9970      0.00000
    464       9.0163      0.00000
    465       9.0305      0.00000
    466       9.0458      0.00000
    467       9.0545      0.00000
    468       9.0930      0.00000
    469       9.1080      0.00000
    470       9.1379      0.00000
    471       9.1461      0.00000
    472       9.1607      0.00000
    473       9.1882      0.00000
    474       9.1942      0.00000
    475       9.2173      0.00000
    476       9.2252      0.00000
    477       9.2320      0.00000
    478       9.2400      0.00000
    479       9.2509      0.00000
    480       9.2653      0.00000
    481       9.2956      0.00000
    482       9.3033      0.00000
    483       9.3316      0.00000
    484       9.3445      0.00000
    485       9.3604      0.00000
    486       9.3663      0.00000
    487       9.3700      0.00000
    488       9.3938      0.00000
    489       9.4020      0.00000
    490       9.4099      0.00000
    491       9.4254      0.00000
    492       9.4328      0.00000
    493       9.4665      0.00000
    494       9.4753      0.00000
    495       9.4987      0.00000
    496       9.5222      0.00000
    497       9.5403      0.00000
    498       9.5451      0.00000
    499       9.5688      0.00000
    500       9.5745      0.00000
    501       9.5864      0.00000
    502       9.5978      0.00000
    503       9.5999      0.00000
    504       9.6147      0.00000
    505       9.6291      0.00000
    506       9.6494      0.00000
    507       9.6536      0.00000
    508       9.6665      0.00000
    509       9.6868      0.00000
    510       9.6999      0.00000
    511       9.7052      0.00000
    512       9.7162      0.00000
    513       9.7239      0.00000
    514       9.7419      0.00000
    515       9.7591      0.00000
    516       9.7815      0.00000
    517       9.8022      0.00000
    518       9.8100      0.00000
    519       9.8275      0.00000
    520       9.8514      0.00000
    521       9.8617      0.00000
    522       9.8729      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.034  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.21583-16759.43114-15823.81859     9.03674    -3.26152   -53.36524
  Hartree  5565.28439  5662.00338  6098.49683     5.85727     4.13512   -25.47234
  E(xc)   -4054.06261 -4053.36997 -4049.01604     0.14235    -0.24948    -0.11643
  Local   -1895.13179 -2166.91993 -3466.57687   -10.70823    -8.07016    73.00858
  n-local -2183.63963 -2183.06512 -2200.00737     0.39681     0.98691    -0.76085
  augment  1164.21423  1163.41950  1164.52578    -0.35246     0.29672     0.49937
  Kinetic 15141.13676 15123.51778 15063.56521    -7.40493     5.02186     6.01340
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.51100   -49.94202   -48.92757    -3.03245    -1.14055    -0.19352
  in kB     -47.43760   -48.83696   -47.84495    -2.96535    -1.11531    -0.18924
  external pressure =      -48.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.371E+01 0.101E+03   -.113E+03 0.593E+01 -.127E+03   0.178E+02 -.964E+01 0.266E+02   -.564E-04 -.749E-05 0.196E-03
   0.971E+02 0.451E+01 0.983E+02   -.117E+03 0.347E+01 -.125E+03   0.201E+02 -.797E+01 0.265E+02   0.201E-03 0.300E-03 -.250E-03
   0.107E+03 0.844E+01 0.907E+02   -.125E+03 0.171E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.371E-03 0.722E-04 0.142E-03
   -.886E+02 0.436E+01 -.978E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.114E+02 -.261E+02   0.752E-04 0.819E-04 -.297E-03
   -.113E+03 0.394E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.905E+01 -.274E+02   0.525E-03 0.473E-03 0.574E-03
   -.898E+02 -.124E+01 -.994E+02   0.107E+03 -.932E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.255E-04 0.584E-04 -.262E-03
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.896E+00 0.199E+02 0.265E+02   -.162E-03 -.429E-04 0.187E-03
   -.549E+02 0.760E+02 0.995E+02   0.585E+02 -.966E+02 -.127E+03   -.365E+01 0.206E+02 0.271E+02   -.231E-03 -.357E-04 -.278E-03
   -.635E+02 0.899E+02 0.846E+02   0.639E+02 -.110E+03 -.110E+03   -.364E+00 0.202E+02 0.250E+02   0.200E-03 -.803E-04 0.166E-03
   0.400E+02 -.737E+02 -.100E+03   -.389E+02 0.933E+02 0.127E+03   -.116E+01 -.196E+02 -.266E+02   -.441E-03 0.715E-04 -.327E-03
   0.678E+02 -.887E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.291E+01 -.206E+02 -.275E+02   -.553E-03 0.183E-03 0.501E-03
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.473E+00 -.197E+02 -.275E+02   -.243E-03 -.669E-04 -.291E-03
   -.418E+02 -.822E+02 0.102E+03   0.585E+02 0.920E+02 -.129E+03   -.168E+02 -.983E+01 0.269E+02   0.721E-04 -.285E-03 0.131E-03
   -.356E+02 -.834E+02 0.988E+02   0.523E+02 0.925E+02 -.127E+03   -.167E+02 -.914E+01 0.279E+02   0.110E-03 0.166E-03 -.289E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.847E+01 0.264E+02   0.151E-03 -.323E-03 0.110E-03
   0.407E+02 0.690E+02 -.104E+03   -.577E+02 -.765E+02 0.132E+03   0.170E+02 0.751E+01 -.272E+02   0.366E-04 -.380E-03 -.214E-03
   0.556E+02 0.699E+02 -.102E+03   -.738E+02 -.769E+02 0.130E+03   0.182E+02 0.711E+01 -.286E+02   0.804E-03 0.146E-02 0.808E-03
   0.413E+02 0.763E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.866E+01 -.279E+02   0.695E-04 -.416E-04 -.220E-03
   -.913E+02 -.523E+01 0.101E+03   0.108E+03 -.402E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.261E-04 -.352E-04 0.348E-03
   -.100E+03 -.741E+00 0.981E+02   0.116E+03 -.878E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   -.389E-04 0.286E-03 0.578E-03
   -.913E+02 -.723E+00 0.104E+03   0.108E+03 -.892E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.704E-04 0.118E-03 -.113E-02
   0.856E+02 0.871E+00 -.102E+03   -.102E+03 0.966E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.317E-04 -.897E-04 0.509E-03
   0.891E+02 0.194E+01 -.913E+02   -.104E+03 0.873E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.438E-03 0.946E-04 0.362E-03
   0.847E+02 0.616E+01 -.100E+03   -.101E+03 0.370E+01 0.129E+03   0.163E+02 -.986E+01 -.281E+02   -.172E-04 0.474E-04 -.110E-02
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.982E+02 -.127E+03   0.389E-01 -.199E+02 0.272E+02   -.324E-03 0.861E-04 0.440E-03
   0.578E+02 -.820E+02 0.995E+02   -.578E+02 0.102E+03 -.128E+03   -.323E-01 -.196E+02 0.283E+02   -.110E-03 0.152E-03 0.618E-03
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.986E+02 -.131E+03   -.143E+00 -.196E+02 0.266E+02   -.148E-03 0.543E-04 -.111E-02
   -.447E+02 0.753E+02 -.101E+03   0.433E+02 -.946E+02 0.128E+03   0.139E+01 0.194E+02 -.272E+02   -.200E-03 -.972E-05 0.511E-03
   -.495E+02 0.809E+02 -.847E+02   0.464E+02 -.100E+03 0.110E+03   0.310E+01 0.195E+02 -.255E+02   0.385E-03 -.186E-03 0.234E-03
   -.503E+02 0.768E+02 -.990E+02   0.497E+02 -.967E+02 0.127E+03   0.600E+00 0.200E+02 -.281E+02   -.316E-03 -.157E-03 -.105E-02
   0.431E+02 0.842E+02 0.100E+03   -.600E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.186E-05 -.221E-03 0.370E-03
   0.519E+02 0.611E+02 0.108E+03   -.672E+02 -.706E+02 -.134E+03   0.153E+02 0.955E+01 0.261E+02   -.194E-03 -.834E-03 0.997E-03
   0.464E+02 0.811E+02 0.996E+02   -.637E+02 -.913E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.119E-03 -.447E-03 -.109E-02
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.934E+01 -.269E+02   0.398E-04 -.301E-04 0.445E-03
   -.497E+02 -.795E+02 -.104E+03   0.678E+02 0.887E+02 0.130E+03   -.182E+02 -.917E+01 -.254E+02   0.217E-03 -.581E-03 0.229E-03
   -.411E+02 -.843E+02 -.975E+02   0.585E+02 0.955E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   0.219E-03 0.335E-03 -.125E-02
   -.647E+02 -.236E+02 -.160E+01   0.904E+02 0.427E+02 0.199E+01   -.258E+02 -.191E+02 -.385E+00   -.440E-04 -.244E-04 0.548E-03
   -.733E+02 -.266E+02 -.113E+02   0.992E+02 0.457E+02 0.128E+02   -.259E+02 -.191E+02 -.149E+01   0.179E-03 -.487E-03 -.378E-05
   -.638E+02 -.250E+02 0.182E-01   0.898E+02 0.441E+02 0.448E+00   -.260E+02 -.190E+02 -.457E+00   -.547E-04 -.664E-04 -.330E-03
   0.615E+02 0.243E+02 0.248E+01   -.874E+02 -.432E+02 -.301E+01   0.258E+02 0.189E+02 0.534E+00   0.590E-04 -.355E-04 0.403E-04
   0.751E+02 0.199E+02 0.253E+00   -.988E+02 -.415E+02 -.652E+00   0.237E+02 0.216E+02 0.394E+00   0.371E-03 -.343E-03 0.731E-03
   0.647E+02 0.229E+02 0.375E+01   -.904E+02 -.420E+02 -.379E+01   0.257E+02 0.191E+02 0.375E-01   0.218E-04 -.141E-05 -.915E-03
   0.523E+02 -.412E+02 -.157E+01   -.818E+02 0.539E+02 0.174E+01   0.295E+02 -.127E+02 -.176E+00   -.651E-04 -.447E-04 0.464E-03
   0.529E+02 -.365E+02 -.650E+01   -.823E+02 0.503E+02 0.627E+01   0.294E+02 -.138E+02 0.231E+00   -.198E-03 -.326E-03 -.185E-03
   0.505E+02 -.507E+02 0.295E+01   -.798E+02 0.636E+02 -.242E+01   0.293E+02 -.129E+02 -.534E+00   0.864E-04 -.893E-04 -.538E-03
   -.523E+02 0.467E+02 0.204E+01   0.816E+02 -.594E+02 -.242E+01   -.293E+02 0.127E+02 0.374E+00   -.508E-04 -.156E-03 -.285E-04
   -.602E+02 0.193E+02 0.436E+01   0.910E+02 -.306E+02 -.479E+01   -.308E+02 0.113E+02 0.437E+00   -.180E-03 0.282E-03 0.954E-03
   -.523E+02 0.424E+02 0.328E+01   0.817E+02 -.553E+02 -.330E+01   -.294E+02 0.128E+02 0.273E-01   -.795E-04 -.198E-03 -.824E-03
   0.115E+02 0.663E+02 0.441E+01   -.773E+01 -.982E+02 -.479E+01   -.375E+01 0.318E+02 0.381E+00   -.205E-03 -.201E-04 0.518E-03
   0.103E+02 0.699E+02 0.300E+01   -.571E+01 -.102E+03 -.370E+01   -.461E+01 0.317E+02 0.695E+00   -.284E-03 -.742E-05 -.798E-04
   0.942E+01 0.708E+02 0.109E+02   -.564E+01 -.103E+03 -.114E+02   -.379E+01 0.320E+02 0.529E+00   -.401E-03 0.592E-04 -.617E-03
   -.916E+01 -.698E+02 -.792E+01   0.570E+01 0.102E+03 0.872E+01   0.345E+01 -.321E+02 -.806E+00   -.205E-03 -.426E-04 0.488E-04
   0.133E+02 -.570E+02 -.496E+01   -.207E+02 0.883E+02 0.517E+01   0.734E+01 -.313E+02 -.215E+00   -.393E-04 0.188E-03 0.763E-03
   -.109E+02 -.660E+02 -.261E+01   0.719E+01 0.978E+02 0.328E+01   0.374E+01 -.318E+02 -.667E+00   -.129E-03 -.838E-04 -.776E-03
   -.860E+02 0.133E+02 0.578E+01   0.114E+03 0.150E+01 -.682E+01   -.285E+02 -.148E+02 0.103E+01   -.118E-03 -.178E-04 0.447E-03
   -.835E+02 0.662E+01 0.186E+02   0.111E+03 0.896E+01 -.220E+02   -.280E+02 -.156E+02 0.333E+01   -.183E-03 -.378E-04 0.169E-04
   -.872E+02 0.174E+02 0.516E+01   0.116E+03 -.239E+01 -.576E+01   -.285E+02 -.150E+02 0.585E+00   -.108E-03 0.662E-04 -.615E-03
   0.861E+02 -.135E+02 -.419E+01   -.115E+03 -.124E+01 0.404E+01   0.286E+02 0.147E+02 0.148E+00   -.127E-03 0.513E-04 0.444E-04
   0.657E+02 0.104E+02 -.199E+02   -.919E+02 -.270E+02 0.220E+02   0.262E+02 0.167E+02 -.209E+01   -.251E-03 0.170E-03 0.844E-03
   0.852E+02 -.121E+02 0.299E+01   -.114E+03 -.273E+01 -.310E+01   0.284E+02 0.148E+02 0.117E+00   -.120E-03 0.117E-03 -.667E-03
   0.319E+02 -.809E+02 0.543E+01   -.589E+02 0.982E+02 -.645E+01   0.270E+02 -.172E+02 0.102E+01   -.122E-03 -.983E-04 0.481E-03
   0.310E+02 -.776E+02 0.594E+01   -.582E+02 0.947E+02 -.854E+01   0.272E+02 -.171E+02 0.260E+01   -.392E-04 -.197E-03 0.768E-04
   0.321E+02 -.870E+02 0.513E+01   -.594E+02 0.104E+03 -.571E+01   0.273E+02 -.175E+02 0.582E+00   -.780E-04 -.224E-03 -.463E-03
   -.332E+02 0.827E+02 -.241E+01   0.604E+02 -.100E+03 0.200E+01   -.271E+02 0.175E+02 0.416E+00   -.139E-03 -.145E-03 0.108E-03
   -.552E+02 0.518E+02 -.213E+01   0.833E+02 -.654E+02 0.302E+01   -.281E+02 0.135E+02 -.886E+00   0.729E-04 -.256E-03 0.722E-03
   -.320E+02 0.799E+02 0.137E+01   0.591E+02 -.971E+02 -.133E+01   -.271E+02 0.172E+02 -.437E-01   -.159E-03 -.140E-03 -.746E-03
   0.550E+02 0.674E+02 -.239E+01   -.564E+02 -.995E+02 0.242E+01   0.141E+01 0.320E+02 -.261E-01   0.840E-04 -.366E-04 0.528E-03
   0.655E+02 0.695E+02 -.102E+02   -.681E+02 -.102E+03 0.106E+02   0.261E+01 0.322E+02 -.381E+00   -.889E-05 -.369E-03 -.276E-03
   0.546E+02 0.640E+02 -.713E+01   -.559E+02 -.961E+02 0.881E+01   0.133E+01 0.320E+02 -.167E+01   0.147E-03 -.156E-03 -.311E-03
   -.516E+02 -.671E+02 0.972E+01   0.530E+02 0.990E+02 -.118E+02   -.133E+01 -.320E+02 0.212E+01   0.301E-04 -.834E-04 -.606E-04
   -.419E+02 -.671E+02 0.208E+02   0.421E+02 0.990E+02 -.254E+02   -.198E+00 -.319E+02 0.453E+01   0.269E-03 -.398E-03 0.380E-03
   -.546E+02 -.687E+02 0.990E+01   0.560E+02 0.101E+03 -.110E+02   -.141E+01 -.321E+02 0.111E+01   0.124E-03 -.932E-04 -.868E-03
   -.110E+00 0.219E+00 0.311E+02   0.300E+00 0.227E+00 -.640E+02   -.193E+00 -.448E+00 0.329E+02   0.226E-04 -.600E-04 0.666E-03
   -.589E+01 -.921E+01 0.188E+02   0.935E+01 0.171E+02 -.507E+02   -.346E+01 -.787E+01 0.320E+02   0.808E-03 0.128E-02 -.207E-02
   0.216E+01 0.310E+01 0.515E+02   -.204E+01 -.254E+01 -.842E+02   -.121E+00 -.561E+00 0.328E+02   0.176E-03 0.110E-03 -.136E-02
   -.547E+00 -.496E+00 0.284E+02   0.111E+01 0.165E+01 -.612E+02   -.566E+00 -.115E+01 0.328E+02   0.581E-04 0.307E-04 -.107E-03
   0.401E+02 0.912E+02 -.889E+00   -.515E+02 -.123E+03 -.190E+02   0.114E+02 0.314E+02 0.199E+02   0.623E-03 0.888E-03 -.493E-03
   0.325E+00 0.883E-01 0.351E+02   -.262E+00 0.348E+00 -.680E+02   -.643E-01 -.438E+00 0.329E+02   0.671E-04 -.221E-04 -.634E-03
   0.106E+03 0.459E+02 0.450E+01   -.104E+03 -.467E+02 -.440E+01   -.190E+01 0.816E+00 -.100E+00   0.179E-03 -.339E-03 0.844E-03
   0.993E+02 0.342E+02 -.223E+02   -.974E+02 -.351E+02 0.213E+02   -.190E+01 0.921E+00 0.107E+01   0.341E-04 -.499E-03 0.316E-03
   0.115E+03 0.519E+02 0.210E+02   -.113E+03 -.526E+02 -.201E+02   -.186E+01 0.764E+00 -.885E+00   0.206E-03 -.480E-03 -.131E-02
   -.108E+03 -.484E+02 -.436E+01   0.106E+03 0.492E+02 0.390E+01   0.199E+01 -.757E+00 0.463E+00   0.344E-03 0.295E-04 0.195E-04
   -.117E+03 -.754E+02 -.100E+02   0.114E+03 0.743E+02 0.100E+02   0.294E+01 0.114E+01 0.262E-01   0.664E-03 0.126E-03 0.169E-02
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.784E+00 -.562E+00   0.247E-03 -.173E-03 -.145E-02
   -.966E+02 0.693E+02 0.525E+01   0.963E+02 -.672E+02 -.521E+01   0.345E+00 -.208E+01 -.432E-01   0.320E-04 0.281E-03 0.919E-03
   -.935E+02 0.642E+02 -.178E+02   0.933E+02 -.625E+02 0.168E+02   0.202E+00 -.177E+01 0.106E+01   0.164E-03 0.633E-03 -.367E-03
   -.985E+02 0.795E+02 0.287E+02   0.984E+02 -.775E+02 -.279E+02   0.118E+00 -.206E+01 -.805E+00   0.292E-03 0.457E-03 -.100E-02
   0.909E+02 -.711E+02 -.129E+01   -.906E+02 0.690E+02 0.110E+01   -.285E+00 0.212E+01 0.188E+00   -.159E-03 0.287E-03 0.271E-03
   0.109E+03 -.365E+02 -.623E+01   -.107E+03 0.347E+02 0.641E+01   -.233E+01 0.182E+01 -.180E+00   -.529E-03 0.398E-03 0.129E-02
   0.953E+02 -.698E+02 0.133E+02   -.950E+02 0.677E+02 -.128E+02   -.315E+00 0.212E+01 -.526E+00   0.654E-04 0.298E-03 -.159E-02
   -.114E+02 -.118E+03 0.631E+01   0.973E+01 0.117E+03 -.619E+01   0.163E+01 0.135E+01 -.121E+00   -.184E-03 -.147E-05 0.893E-03
   -.881E+01 -.115E+03 -.168E+02   0.738E+01 0.114E+03 0.161E+02   0.141E+01 0.144E+01 0.680E+00   0.476E-04 0.216E-03 -.261E-03
   -.760E+01 -.121E+03 0.354E+02   0.596E+01 0.120E+03 -.344E+02   0.164E+01 0.122E+01 -.101E+01   -.211E-03 0.284E-03 -.112E-02
   0.137E+02 0.112E+03 -.506E+01   -.120E+02 -.111E+03 0.465E+01   -.166E+01 -.129E+01 0.408E+00   -.996E-04 -.188E-03 0.198E-03
   -.487E+02 0.107E+03 -.719E+01   0.475E+02 -.105E+03 0.708E+01   0.115E+01 -.273E+01 0.111E+00   0.560E-03 -.255E-03 0.131E-02
   0.115E+02 0.117E+03 0.128E+02   -.990E+01 -.116E+03 -.123E+02   -.163E+01 -.131E+01 -.474E+00   -.228E-03 -.870E-04 -.143E-02
   0.550E+01 0.637E+01 -.701E+02   -.530E+01 -.628E+01 0.696E+02   -.205E+00 -.101E+00 0.492E+00   -.132E-03 -.116E-03 -.685E-03
   -.990E+01 -.998E+01 -.302E+02   0.957E+01 0.970E+01 0.312E+02   0.334E+00 0.269E+00 -.979E+00   -.283E-03 -.103E-03 0.706E-03
   0.267E+01 -.881E-01 -.450E+02   -.260E+01 0.798E-01 0.455E+02   -.665E-01 0.261E-02 -.417E+00   -.977E-04 -.162E-05 -.222E-03
   0.217E+00 0.125E+02 0.364E+02   -.917E-01 -.122E+02 -.372E+02   -.122E+00 -.272E+00 0.789E+00   -.617E-04 -.221E-03 -.577E-03
   0.222E+01 -.671E+01 0.667E+02   -.257E+01 0.680E+01 -.657E+02   0.345E+00 -.897E-01 -.931E+00   -.824E-04 -.181E-03 0.737E-03
   -.149E+01 -.477E+00 0.587E+02   0.147E+01 0.484E+00 -.585E+02   0.137E-01 -.694E-02 -.148E+00   -.118E-04 -.108E-03 -.303E-03
   0.423E+01 -.130E-01 -.602E+02   -.411E+01 -.782E-02 0.601E+02   -.122E+00 0.164E-01 0.186E+00   -.123E-04 -.937E-04 0.105E-02
   0.102E+02 -.171E+02 -.649E+02   -.104E+02 0.169E+02 0.641E+02   0.234E+00 0.231E+00 0.777E+00   -.896E-04 -.230E-03 0.105E-02
   0.408E+01 -.229E+01 -.375E+02   -.403E+01 0.226E+01 0.383E+02   -.468E-01 0.153E-01 -.846E+00   -.923E-04 -.146E-03 -.201E-02
   -.433E+01 0.415E+01 0.444E+02   0.430E+01 -.410E+01 -.448E+02   0.287E-01 -.516E-01 0.446E+00   -.132E-03 0.233E-04 0.105E-02
   -.639E+01 0.225E+02 0.294E+02   0.652E+01 -.224E+02 -.304E+02   -.132E+00 -.938E-01 0.975E+00   -.463E-03 -.626E-04 0.972E-03
   -.486E+01 -.232E+01 0.707E+02   0.472E+01 0.233E+01 -.702E+02   0.143E+00 -.814E-02 -.540E+00   -.123E-03 0.341E-04 -.190E-02
   0.103E+02 0.414E+02 0.221E+01   -.113E+02 -.406E+02 -.203E+01   0.102E+01 -.759E+00 -.184E+00   -.338E-04 0.301E-03 0.506E-03
   0.119E+02 0.383E+02 0.504E+01   -.129E+02 -.376E+02 -.507E+01   0.104E+01 -.661E+00 0.330E-01   -.280E-03 0.413E-03 -.386E-04
   0.861E+01 0.457E+02 0.268E+01   -.959E+01 -.449E+02 -.221E+01   0.978E+00 -.787E+00 -.465E+00   -.112E-03 0.354E-03 -.353E-03
   -.713E+01 -.428E+02 -.779E+00   0.810E+01 0.420E+02 0.589E+00   -.974E+00 0.816E+00 0.187E+00   -.156E-04 0.353E-03 0.348E-04
   -.184E+02 -.299E+02 -.670E+01   0.203E+02 0.289E+02 0.655E+01   -.185E+01 0.102E+01 0.139E+00   -.688E-04 0.351E-03 0.752E-03
   -.993E+01 -.407E+02 0.330E+01   0.110E+02 0.399E+02 -.289E+01   -.102E+01 0.780E+00 -.408E+00   -.228E-04 0.348E-03 -.726E-03
   -.412E+02 -.130E+02 0.192E+01   0.410E+02 0.117E+02 -.179E+01   0.170E+00 0.128E+01 -.133E+00   -.151E-03 -.908E-04 0.460E-03
   -.427E+02 -.163E+02 0.157E+01   0.424E+02 0.149E+02 -.206E+01   0.254E+00 0.133E+01 0.488E+00   -.905E-04 -.231E-03 0.852E-04
   -.444E+02 -.132E+02 0.880E+00   0.441E+02 0.121E+02 -.219E+00   0.298E+00 0.108E+01 -.652E+00   -.222E-03 -.137E-03 -.588E-03
   0.401E+02 0.135E+02 0.661E-01   -.398E+02 -.122E+02 -.241E-01   -.221E+00 -.124E+01 -.450E-01   -.132E-03 -.734E-05 0.166E-04
   0.466E+02 -.278E+01 -.194E+01   -.466E+02 0.489E+01 0.203E+01   0.411E-01 -.211E+01 -.101E+00   -.187E-03 0.606E-04 0.778E-03
   0.409E+02 0.126E+02 0.292E+01   -.407E+02 -.113E+02 -.257E+01   -.167E+00 -.133E+01 -.341E+00   -.196E-03 -.672E-05 -.642E-03
   0.314E+02 -.283E+02 0.299E+00   -.303E+02 0.289E+02 -.131E+00   -.114E+01 -.521E+00 -.178E+00   0.323E-03 -.504E-04 0.500E-03
   0.325E+02 -.289E+02 -.728E+01   -.317E+02 0.292E+02 0.697E+01   -.801E+00 -.275E+00 0.307E+00   0.282E-03 -.188E-03 -.102E-03
   0.306E+02 -.359E+02 0.400E+01   -.295E+02 0.364E+02 -.332E+01   -.115E+01 -.462E+00 -.677E+00   0.214E-03 -.237E-03 -.400E-03
   -.300E+02 0.279E+02 0.124E+01   0.287E+02 -.285E+02 -.142E+01   0.122E+01 0.575E+00 0.161E+00   0.214E-03 -.172E-03 0.187E-03
   -.175E+02 0.120E+02 0.949E+01   0.172E+02 -.125E+02 -.750E+01   0.215E+00 0.466E+00 -.201E+01   -.147E-03 -.844E-03 0.701E-03
   -.318E+02 0.285E+02 0.344E+01   0.306E+02 -.290E+02 -.300E+01   0.118E+01 0.447E+00 -.427E+00   0.241E-03 -.183E-03 -.697E-03
   0.106E+01 0.202E+01 -.744E+02   -.120E+01 -.226E+01 0.822E+02   0.138E+00 0.247E+00 -.785E+01   0.228E-04 0.889E-05 0.285E-05
   0.277E+00 -.368E+01 -.772E+02   0.208E+00 0.540E+01 0.850E+02   -.497E+00 -.175E+01 -.785E+01   0.493E-04 0.575E-04 -.914E-05
   0.540E-01 0.635E+00 -.750E+02   -.649E-01 -.729E+00 0.828E+02   0.872E-02 0.896E-01 -.785E+01   0.133E-04 0.440E-06 -.418E-04
   0.362E+00 0.883E+00 -.751E+02   -.412E+00 -.980E+00 0.830E+02   0.478E-01 0.953E-01 -.786E+01   0.938E-05 -.555E-05 0.109E-03
   -.824E+01 -.140E+02 0.292E+02   0.994E+01 0.185E+02 -.323E+02   -.168E+01 -.440E+01 0.311E+01   -.132E-04 -.643E-04 0.118E-03
   0.408E+00 0.151E+01 -.733E+02   -.444E+00 -.169E+01 0.811E+02   0.363E-01 0.180E+00 -.783E+01   0.222E-04 0.554E-05 -.229E-03
   0.596E+01 0.135E+02 -.738E+02   -.673E+01 -.152E+02 0.814E+02   0.830E+00 0.183E+01 -.760E+01   0.637E-04 0.725E-04 0.239E-03
 -----------------------------------------------------------------------------------------------
   -.544E+01 -.144E+02 -.138E+03   0.148E-12 -.190E-12 0.853E-13   0.545E+01 0.144E+02 0.138E+03   -.117E-02 -.947E-03 -.554E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83975      0.70344      0.43104        -0.003330     -0.001899      0.000843
      2.73230      0.63207      7.38310         0.005763      0.009194     -0.010772
      2.84084      0.68074     14.24968        -0.008449      0.001638     -0.005858
      1.89790      7.53249      6.37833        -0.002340     -0.002040     -0.000150
      2.08518      7.57136     13.26088         0.010670      0.005654     -0.003296
      1.90201      7.55372     20.20893         0.000596     -0.001101     -0.003987
      7.56879      2.12488      0.44569        -0.001918     -0.002833      0.000783
      7.66703      2.09047      7.39710        -0.009642     -0.003422     -0.010149
      7.48706      2.13173     14.28125         0.005239     -0.001213     -0.000615
     -2.68795      6.12530      6.36180        -0.009423     -0.001688      0.002915
     -2.88596      6.22000     13.22684        -0.012357      0.000397     -0.001541
     -2.72346      6.14105     20.19431        -0.005335     -0.004146     -0.004124
      3.94911      5.45540      0.41909        -0.001211     -0.006839     -0.002196
      3.93641      5.36450      7.32336        -0.000143      0.004803     -0.001338
      3.92168      5.33887     14.19518        -0.002371     -0.010101     -0.008490
      0.83417      2.93278      6.41645        -0.001408     -0.002488     -0.002540
      0.79275      2.82102     13.37418         0.012640      0.047879      0.031805
      0.83644      2.90272     20.22951         0.001444      0.003285     -0.002007
      1.92532      7.61143      3.88257        -0.005160     -0.002752      0.003640
      1.94839      7.55171     10.77489        -0.005151      0.001371      0.002327
      1.91775      7.58671     17.70710        -0.005185     -0.001843     -0.002116
      2.93106      0.73343      2.93301        -0.003536     -0.000369      0.006460
      3.01204      0.71770      9.87616        -0.004062     -0.000864     -0.002297
      2.90680      0.68023     16.75141         0.003471     -0.002861     -0.005341
     -2.71645      6.15629      3.86081        -0.006025     -0.004879      0.006209
     -2.74976      6.16886     10.74352        -0.002843     -0.003352      0.001037
     -2.73662      6.14999     17.69158        -0.000751      0.000456     -0.004076
      7.46229      2.16544      2.94440        -0.004929     -0.007189      0.007515
      7.35490      2.17689      9.87507         0.006496     -0.012120      0.000435
      7.45188      2.15489     16.77990        -0.006245     -0.003435     -0.000585
      0.82860      2.73512      3.91830         0.001128     -0.000205      0.001379
      0.76016      2.43553     10.93257         0.010120      0.005796      0.034061
      0.81755      2.79950     17.73176        -0.001319     -0.008526     -0.000091
      3.96605      5.43774      2.92065         0.002988      0.002586      0.004078
      3.96660      5.39375      9.83379         0.002125     -0.009712      0.002303
      3.95058      5.47131     16.70625         0.001746      0.011831     -0.009856
     -0.83566      4.03827      1.70036        -0.009419     -0.007814      0.001482
     -0.83112      4.01537      8.69393        -0.001671     -0.012789     -0.002380
     -0.86853      4.02716     15.51980        -0.007461     -0.003883      0.008354
      5.63247      4.26071      5.10028        -0.009352     -0.009517      0.000844
      5.67213      4.19075     11.99529         0.004847     -0.013574     -0.003763
      5.61863      4.25539     18.93671        -0.008025     -0.005996     -0.004946
      1.71791      5.53819      1.68104         0.007775     -0.006241     -0.001266
      1.71700      5.55029      8.59763         0.008345     -0.013562     -0.000673
      1.70594      5.50438     15.47708         0.004666     -0.002038     -0.001018
      3.06509      2.74611      5.14608         0.005237     -0.003025     -0.001794
      3.03589      2.64311     12.07997         0.015295      0.006319      0.006370
      3.06665      2.74925     18.95282         0.006361     -0.006885     -0.000325
     -0.85114      7.00700      1.65653        -0.004515      0.004560     -0.000701
     -0.81984      6.99805      8.56276        -0.006845      0.009575     -0.003050
     -0.86400      6.96618     15.45653        -0.006866      0.000761     -0.007409
      5.66859      1.29975      5.17196        -0.004412      0.001320     -0.000701
      5.66309      1.24294     12.06750        -0.002697      0.002308     -0.000821
      5.64416      1.28204     18.97303        -0.003131      0.004716      0.002185
      5.03770      1.04537      1.61848        -0.000693     -0.001304     -0.002079
      5.00710      1.05851      8.42840         0.007025     -0.002427      0.006945
      5.02741      1.00731     15.44801        -0.000876     -0.004171     -0.008814
     -0.24680      7.26775      5.12007        -0.002147     -0.003418      0.001323
     -0.13066      7.17580     12.12526         0.002192     -0.000511      0.006884
     -0.24449      7.24334     18.94284        -0.000283     -0.000941      0.003983
      6.15768      3.84870      1.62901        -0.004495     -0.002520     -0.000177
      6.16336      3.83931      8.46827         0.001146     -0.004138      0.006647
      6.12540      3.85369     15.48589        -0.005236     -0.001399      0.000241
     -1.35748      4.42843      5.09495        -0.007559      0.000738      0.002968
     -1.37309      4.54706     12.07265        -0.003117      0.005248     -0.000082
     -1.37200      4.44144     18.93542        -0.006491     -0.000310     -0.001228
      3.16233      3.41717      1.66964        -0.000260     -0.006467      0.002540
      3.09047      3.38187      8.62526         0.005431     -0.010440     -0.008559
      3.15041      3.38259     15.54522         0.004211     -0.003969      0.010768
      1.61845      4.86362      5.04215        -0.000627     -0.003942     -0.002386
      1.55642      4.69917     11.88176         0.013007      0.009793     -0.018847
      1.62984      4.87488     18.90204         0.001082     -0.006733     -0.006421
      0.01074      0.01111      1.90539        -0.002031     -0.001820     -0.004350
      4.73285      8.20693      8.78975        -0.000319     -0.006440      0.075826
      4.76913      8.27775     15.74062         0.001410      0.001979     -0.006058
      0.00202     -0.01080      5.37460        -0.002592     -0.000393      0.001222
      9.63193      0.21563     12.04825         0.008286      0.021343      0.075826
      0.00482      0.00953     19.16790        -0.001115     -0.001524     -0.002782
      1.20328      2.08062      1.67348        -0.002457     -0.001655     -0.001611
      1.13386      2.01194      8.53693         0.004937      0.011894     -0.002854
      1.20594      2.05106     15.57991         0.001504      0.003647      0.003606
      3.57445      6.19819      5.08914        -0.001861     -0.001607     -0.001932
      3.52994      6.04553     12.01336         0.007259      0.010075     -0.008920
      3.58609      6.20440     18.95023        -0.001320     -0.001509     -0.001439
      7.16941      0.01164      1.66130        -0.002237     -0.004364     -0.000447
      7.12177     -0.00358      8.51630         0.008520     -0.006556      0.001853
      7.16798      0.00040     15.53410        -0.000491     -0.004060     -0.000005
      2.38614      0.00698      5.09165        -0.001835     -0.004080     -0.000580
      2.64885     -0.02153     12.03637        -0.000926     -0.002688     -0.003166
      2.39950      0.00101     18.96494        -0.001597     -0.002939      0.000675
     -3.57459      6.21019      1.65065        -0.000663     -0.001892     -0.000777
     -3.56864      6.18282      8.48819        -0.010914      0.001078      0.004734
      5.96152      6.21328     15.50858         0.003023     -0.001161     -0.000906
     -1.19440      2.06169      5.10815        -0.001080      0.000098     -0.002110
      7.96167      2.29225     12.06518        -0.010529      0.002104     -0.003016
     -1.19320      2.08106     18.97789        -0.000082     -0.001482      0.002128
      0.02557      5.48870      6.82382        -0.002212     -0.002901      0.000251
      0.03531      5.42173     13.81975         0.006614     -0.013027     -0.000623
      0.01837      5.50709     20.69270        -0.000752     -0.005667      0.000271
      4.73989      2.83929      6.79066         0.003705     -0.010472      0.000028
      4.73145      2.77155     13.80497        -0.000755      0.003366      0.000764
      4.76944      2.78534     20.66978        -0.002209      0.000065      0.000651
      4.79861      2.74461      3.38516        -0.001657     -0.004543     -0.001335
      4.75519      2.70491     10.24980        -0.000060     -0.000729     -0.001707
      4.79321      2.72663     17.26575         0.001409     -0.009629      0.001187
     -0.01086      5.56110      3.36513        -0.002841     -0.002258     -0.001577
     -0.01044      5.59385     10.26308        -0.001606      0.002792     -0.004107
     -0.01347      5.53109     17.23509        -0.002188      0.002903      0.001146
      3.68446      0.26532      1.65914         0.001567     -0.016077     -0.008962
      3.67615      0.24954      8.54869         0.005625     -0.020217      0.006538
      3.67508      0.22611     15.48512        -0.001184     -0.010428      0.002940
      1.11185      8.03770      5.13436         0.002167     -0.014868     -0.002718
      1.20197      7.99356     12.06052         0.003443     -0.006432     -0.008280
      1.10889      8.02361     18.96329         0.000524     -0.015190      0.006241
      7.50903      3.06611      1.68030         0.007292      0.009791     -0.008550
      7.50527      3.05486      8.59534         0.005427      0.010028     -0.001696
      7.47113      3.06525     15.52921         0.008843      0.001585      0.009176
     -2.70356      5.22016      5.09944         0.006516      0.005036     -0.002875
     -2.76307      5.27385     12.00919         0.012229     -0.003254     -0.009737
     -2.72377      5.22534     18.94353         0.009377      0.001009      0.004906
      3.16351      4.97969      1.67413        -0.018194      0.003412     -0.009721
      3.14139      4.94342      8.59039        -0.016536      0.006171     -0.002962
      3.15113      4.94366     15.49355        -0.002965      0.009456      0.002382
      1.61808      3.30335      5.12454        -0.011152      0.002554     -0.009330
      1.57315      3.15260     12.07902        -0.003283      0.021139     -0.021988
      1.62369      3.31396     18.95899        -0.011603      0.005595      0.005132
     -4.79135      8.22991      6.35226         0.000012      0.005344     -0.006826
      0.14899      0.45251     12.99958        -0.012213     -0.031671     -0.036750
      0.00360     -0.00211     20.14683        -0.002299     -0.004480      0.003243
      0.00479     -0.00123      2.88358        -0.001574     -0.002102      0.003517
      0.39163      1.06177     11.51954         0.020133      0.056920      0.024198
      4.76453      8.25555     16.72053         0.000648     -0.000895     -0.013538
      4.62894      7.97722      9.73423         0.055125      0.113294     -0.052663
 -----------------------------------------------------------------------------------
    total drift:                                0.008992     -0.002783     -0.010781


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71929377 eV

  energy  without entropy=     -941.71929377  energy(sigma->0) =     -941.71929377
 
 d Force = 0.1185032E-02[ 0.924E-03, 0.145E-02]  d Energy = 0.1190840E-02-0.581E-05
 d Force = 0.4995703E-01[ 0.496E-01, 0.503E-01]  d Ewald  = 0.4996060E-01-0.356E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.51100     -3.03245     -0.19352
     -3.03245    -49.94202     -1.14055
     -0.19352     -1.14055    -48.92757
  FORCES: max atom, RMS     0.136556    0.020407
  FORCE total and by dimension    0.235342    0.113294
  Stress total and by dimension   85.220288   49.942024
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.267E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2889
 eigenvalue spectrum of G is  0.3548  0.2231


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61470.66 KBytes
  max/ min on nodes  :       5764.97       4785.86

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.64: real time    9.69


----------------------------------------- Iteration   90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.63: real time    1.63
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  4572
 total energy-change (2. order) :-0.4272836E-03  (-0.2069030E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8735178 magnetization 

 Broyden mixing:
  rms(total) = 0.54498E-02    rms(broyden)= 0.54354E-02
  rms(prec ) = 0.55379E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.81557573
  -Hartree energ DENC   =    -17325.84727018
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07189513
  PAW double counting   =    101787.10113575  -101783.32442755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97387897
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71972107 eV

  energy without entropy =     -941.71972107  energy(sigma->0) =     -941.71972107


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4174
 total energy-change (2. order) :-0.5200040E-04  (-0.7077949E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8735109 magnetization 

 Broyden mixing:
  rms(total) = 0.21051E-02    rms(broyden)= 0.20985E-02
  rms(prec ) = 0.22209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0723
  1.0723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.81557573
  -Hartree energ DENC   =    -17325.89501651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07552871
  PAW double counting   =    101786.66338521  -101782.88729178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.92920344
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71977307 eV

  energy without entropy =     -941.71977307  energy(sigma->0) =     -941.71977307


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4211
 total energy-change (2. order) : 0.1029191E-04  (-0.2593903E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8734755 magnetization 

 Broyden mixing:
  rms(total) = 0.11508E-02    rms(broyden)= 0.11495E-02
  rms(prec ) = 0.12189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4883
  1.0427  1.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.81557573
  -Hartree energ DENC   =    -17325.90129423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07620680
  PAW double counting   =    101786.94173030  -101783.16628017
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.92295023
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71976278 eV

  energy without entropy =     -941.71976278  energy(sigma->0) =     -941.71976278


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  3578
 total energy-change (2. order) : 0.2822213E-05  (-0.1208712E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8734894 magnetization 

 Broyden mixing:
  rms(total) = 0.27244E-03    rms(broyden)= 0.27157E-03
  rms(prec ) = 0.29656E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4352
  2.2402  1.0326  1.0326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.81557573
  -Hartree energ DENC   =    -17325.89900064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07621503
  PAW double counting   =    101787.22214202  -101783.44720129
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.92473981
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71975995 eV

  energy without entropy =     -941.71975995  energy(sigma->0) =     -941.71975995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   90(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.84

 eigenvalue-minimisations  :  2545
 total energy-change (2. order) : 0.1905719E-06  (-0.1241667E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8734894 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.81557573
  -Hartree energ DENC   =    -17325.90077954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07635037
  PAW double counting   =    101787.28403224  -101783.50929455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.92289303
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71975976 eV

  energy without entropy =     -941.71975976  energy(sigma->0) =     -941.71975976


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2385       2 -71.5327       3 -71.5912       4 -71.3414       5 -71.8505
       6 -71.2574       7 -71.2280       8 -71.5005       9 -71.6640      10 -71.3334
      11 -71.7785      12 -71.2532      13 -71.2347      14 -71.5207      15 -71.6330
      16 -71.3384      17 -71.8379      18 -71.2664      19 -71.2860      20 -71.8335
      21 -71.3432      22 -71.2095      23 -71.5937      24 -71.4672      25 -71.3130
      26 -71.7979      27 -71.3299      28 -71.2083      29 -71.6581      30 -71.4969
      31 -71.2867      32 -72.2374      33 -71.3624      34 -71.2064      35 -71.6018
      36 -71.4702      37 -71.4475      38 -71.7961      39 -71.7783      40 -71.5526
      41 -72.1037      42 -71.5336      43 -71.4417      44 -71.7461      45 -71.7946
      46 -71.5632      47 -72.0683      48 -71.5423      49 -71.4561      50 -71.7828
      51 -71.7502      52 -71.5294      53 -72.1508      54 -71.5346      55 -71.4317
      56 -71.7554      57 -71.7302      58 -71.5078      59 -72.1870      60 -71.5060
      61 -71.4226      62 -71.7537      63 -71.7439      64 -71.5164      65 -72.1259
      66 -71.5038      67 -71.4263      68 -71.7363      69 -71.7537      70 -71.5264
      71 -72.1708      72 -71.5141      73 -70.9022      74 -71.2791      75 -71.1944
      76 -70.9924      77 -73.9337      78 -70.9743      79 -44.3017      80 -44.7612
      81 -44.5283      82 -44.4141      83 -45.3000      84 -44.4107      85 -44.3056
      86 -44.5840      87 -44.5986      88 -44.4051      89 -44.9888      90 -44.3704
      91 -44.3047      92 -44.6094      93 -44.6224      94 -44.3976      95 -45.1304
      96 -44.3710      97 -44.8493      98 -45.0640      99 -44.6438     100 -44.6815
     101 -45.0449     102 -44.5740     103 -44.6657     104 -45.1206     105 -44.7838
     106 -44.5642     107 -44.9841     108 -44.7386     109 -86.2677     110 -86.5961
     111 -86.5691     112 -86.3532     113 -86.9290     114 -86.3454     115 -86.2636
     116 -86.6098     117 -86.5965     118 -86.3610     119 -86.8774     120 -86.3418
     121 -86.2629     122 -86.5890     123 -86.5957     124 -86.3653     125 -87.0181
     126 -86.3551     127 -35.7160     128 -37.8094     129 -35.6844     130 -35.6299
     131 -36.6149     132 -35.8752     133 -36.1031
 
 
 
 E-fermi :   2.3171     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2779      2.00000
      3     -36.2288      2.00000
      4     -36.1855      2.00000
      5     -36.1617      2.00000
      6     -36.1319      2.00000
      7     -36.1102      2.00000
      8     -35.9565      2.00000
      9     -35.8988      2.00000
     10     -35.8780      2.00000
     11     -35.8565      2.00000
     12     -35.8101      2.00000
     13     -35.7745      2.00000
     14     -35.7560      2.00000
     15     -35.7458      2.00000
     16     -35.7373      2.00000
     17     -35.7249      2.00000
     18     -35.7130      2.00000
     19     -35.6926      2.00000
     20     -35.6839      2.00000
     21     -35.6620      2.00000
     22     -35.5386      2.00000
     23     -35.5338      2.00000
     24     -35.5285      2.00000
     25     -35.5210      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4257      2.00000
     31     -18.8346      2.00000
     32     -18.6507      2.00000
     33     -18.5953      2.00000
     34     -18.4464      2.00000
     35     -18.3558      2.00000
     36     -18.3154      2.00000
     37     -18.3100      2.00000
     38     -18.2811      2.00000
     39     -18.2386      2.00000
     40     -18.2244      2.00000
     41     -18.0937      2.00000
     42     -18.0781      2.00000
     43     -18.0431      2.00000
     44     -18.0351      2.00000
     45     -18.0196      2.00000
     46     -18.0136      2.00000
     47     -17.9647      2.00000
     48     -17.8850      2.00000
     49     -17.8814      2.00000
     50     -17.7014      2.00000
     51     -17.6149      2.00000
     52     -17.5710      2.00000
     53     -17.5326      2.00000
     54     -17.5042      2.00000
     55     -17.4533      2.00000
     56     -17.4437      2.00000
     57     -17.4131      2.00000
     58     -17.3704      2.00000
     59     -17.3578      2.00000
     60     -17.3517      2.00000
     61     -17.3111      2.00000
     62     -17.2925      2.00000
     63     -17.2813      2.00000
     64     -17.2688      2.00000
     65     -17.2350      2.00000
     66     -17.2050      2.00000
     67     -17.1964      2.00000
     68     -17.1854      2.00000
     69     -17.1814      2.00000
     70     -17.1751      2.00000
     71     -17.1588      2.00000
     72     -17.1359      2.00000
     73     -17.1091      2.00000
     74     -17.0953      2.00000
     75     -17.0754      2.00000
     76     -17.0599      2.00000
     77     -17.0550      2.00000
     78     -17.0493      2.00000
     79     -17.0488      2.00000
     80     -17.0378      2.00000
     81     -17.0102      2.00000
     82     -17.0030      2.00000
     83     -16.9965      2.00000
     84     -16.9914      2.00000
     85     -16.9745      2.00000
     86     -16.9670      2.00000
     87     -16.9536      2.00000
     88     -16.9487      2.00000
     89     -16.9435      2.00000
     90     -16.9358      2.00000
     91     -16.9067      2.00000
     92     -16.9007      2.00000
     93     -16.8912      2.00000
     94     -16.8857      2.00000
     95     -16.8810      2.00000
     96     -16.8773      2.00000
     97     -16.8645      2.00000
     98     -16.8474      2.00000
     99     -16.8332      2.00000
    100     -16.8275      2.00000
    101     -16.8219      2.00000
    102     -16.8192      2.00000
    103     -16.8171      2.00000
    104     -16.7886      2.00000
    105     -16.7748      2.00000
    106     -16.7690      2.00000
    107     -16.7634      2.00000
    108     -16.7581      2.00000
    109     -16.7557      2.00000
    110     -16.7304      2.00000
    111     -16.7241      2.00000
    112     -16.7072      2.00000
    113     -16.6930      2.00000
    114     -16.6891      2.00000
    115     -16.6871      2.00000
    116     -16.6782      2.00000
    117     -16.6713      2.00000
    118     -16.6665      2.00000
    119     -16.6627      2.00000
    120     -16.6544      2.00000
    121     -16.6378      2.00000
    122     -16.6311      2.00000
    123     -16.6004      2.00000
    124     -16.5956      2.00000
    125     -16.5722      2.00000
    126     -16.5646      2.00000
    127     -16.5556      2.00000
    128     -16.5530      2.00000
    129     -16.5480      2.00000
    130     -16.5388      2.00000
    131     -16.5373      2.00000
    132     -16.4626      2.00000
    133     -16.4581      2.00000
    134     -16.4420      2.00000
    135     -16.4291      2.00000
    136     -16.4249      2.00000
    137     -16.3967      2.00000
    138     -16.3435      2.00000
    139     -16.3390      2.00000
    140     -15.8504      2.00000
    141     -15.7454      2.00000
    142     -15.7378      2.00000
    143     -15.7075      2.00000
    144     -15.5914      2.00000
    145     -15.5501      2.00000
    146     -15.5284      2.00000
    147     -15.4758      2.00000
    148     -15.4257      2.00000
    149     -15.4082      2.00000
    150     -15.3847      2.00000
    151     -15.3788      2.00000
    152     -15.3666      2.00000
    153     -15.3604      2.00000
    154     -15.3540      2.00000
    155     -15.3056      2.00000
    156     -15.2736      2.00000
    157     -15.2676      2.00000
    158     -15.2286      2.00000
    159     -15.2208      2.00000
    160     -15.2051      2.00000
    161     -15.2012      2.00000
    162     -15.1909      2.00000
    163     -15.1784      2.00000
    164     -15.1775      2.00000
    165     -15.1602      2.00000
    166     -15.1524      2.00000
    167     -15.1451      2.00000
    168     -15.1323      2.00000
    169     -15.1249      2.00000
    170     -15.0921      2.00000
    171     -15.0835      2.00000
    172     -15.0688      2.00000
    173     -15.0596      2.00000
    174     -15.0547      2.00000
    175     -15.0246      2.00000
    176     -14.9771      2.00000
    177     -14.9755      2.00000
    178     -14.9666      2.00000
    179     -14.9574      2.00000
    180     -14.9515      2.00000
    181     -14.9462      2.00000
    182     -14.9347      2.00000
    183     -14.9292      2.00000
    184     -14.9279      2.00000
    185     -14.8913      2.00000
    186     -14.8532      2.00000
    187     -14.8501      2.00000
    188     -14.8381      2.00000
    189     -14.8338      2.00000
    190     -14.8310      2.00000
    191     -14.8095      2.00000
    192     -14.7585      2.00000
    193     -14.7538      2.00000
    194     -14.7424      2.00000
    195     -14.7376      2.00000
    196     -14.5649      2.00000
    197     -14.5396      2.00000
    198     -14.4500      2.00000
    199      -6.4931      2.00000
    200      -5.5355      2.00000
    201      -5.2875      2.00000
    202      -5.2271      2.00000
    203      -5.1559      2.00000
    204      -5.1215      2.00000
    205      -4.9773      2.00000
    206      -4.9503      2.00000
    207      -4.9401      2.00000
    208      -4.9247      2.00000
    209      -4.9098      2.00000
    210      -4.8147      2.00000
    211      -4.7358      2.00000
    212      -4.7288      2.00000
    213      -4.6809      2.00000
    214      -4.6709      2.00000
    215      -4.6426      2.00000
    216      -4.5877      2.00000
    217      -4.5860      2.00000
    218      -3.6161      2.00000
    219      -3.3824      2.00000
    220      -3.3284      2.00000
    221      -3.2322      2.00000
    222      -3.1874      2.00000
    223      -3.0934      2.00000
    224      -3.0797      2.00000
    225      -3.0695      2.00000
    226      -3.0438      2.00000
    227      -3.0217      2.00000
    228      -3.0192      2.00000
    229      -2.9802      2.00000
    230      -2.9311      2.00000
    231      -2.9167      2.00000
    232      -2.8926      2.00000
    233      -2.8825      2.00000
    234      -2.8444      2.00000
    235      -2.8362      2.00000
    236      -2.8303      2.00000
    237      -2.8204      2.00000
    238      -2.8140      2.00000
    239      -2.7871      2.00000
    240      -2.7770      2.00000
    241      -2.7567      2.00000
    242      -2.7442      2.00000
    243      -2.7279      2.00000
    244      -2.7120      2.00000
    245      -2.6627      2.00000
    246      -2.6606      2.00000
    247      -2.6391      2.00000
    248      -2.6341      2.00000
    249      -2.6220      2.00000
    250      -2.6132      2.00000
    251      -2.6013      2.00000
    252      -2.5579      2.00000
    253      -2.5491      2.00000
    254      -2.5302      2.00000
    255      -2.5245      2.00000
    256      -2.5217      2.00000
    257      -2.4719      2.00000
    258      -2.4598      2.00000
    259      -2.4424      2.00000
    260      -2.4371      2.00000
    261      -2.3626      2.00000
    262      -2.3536      2.00000
    263      -2.3500      2.00000
    264      -2.3436      2.00000
    265      -2.3325      2.00000
    266      -2.3209      2.00000
    267      -2.2959      2.00000
    268      -2.2929      2.00000
    269      -2.2897      2.00000
    270      -2.2115      2.00000
    271      -2.1945      2.00000
    272      -2.1891      2.00000
    273      -2.1660      2.00000
    274      -2.1640      2.00000
    275      -2.0884      2.00000
    276      -1.9346      2.00000
    277      -1.6311      2.00000
    278      -1.4844      2.00000
    279      -1.3542      2.00000
    280      -1.2817      2.00000
    281      -1.1332      2.00000
    282      -1.0751      2.00000
    283      -1.0411      2.00000
    284      -0.9995      2.00000
    285      -0.9437      2.00000
    286      -0.8972      2.00000
    287      -0.8924      2.00000
    288      -0.8633      2.00000
    289      -0.8397      2.00000
    290      -0.8243      2.00000
    291      -0.7903      2.00000
    292      -0.7501      2.00000
    293      -0.7266      2.00000
    294      -0.7121      2.00000
    295      -0.6989      2.00000
    296      -0.6754      2.00000
    297      -0.6334      2.00000
    298      -0.6211      2.00000
    299      -0.6067      2.00000
    300      -0.5989      2.00000
    301      -0.5812      2.00000
    302      -0.5744      2.00000
    303      -0.5388      2.00000
    304      -0.5224      2.00000
    305      -0.5177      2.00000
    306      -0.5140      2.00000
    307      -0.4560      2.00000
    308      -0.4394      2.00000
    309      -0.4280      2.00000
    310      -0.4174      2.00000
    311      -0.4097      2.00000
    312      -0.4017      2.00000
    313      -0.3955      2.00000
    314      -0.3845      2.00000
    315      -0.3766      2.00000
    316      -0.3550      2.00000
    317      -0.3073      2.00000
    318      -0.2915      2.00000
    319      -0.2795      2.00000
    320      -0.2761      2.00000
    321      -0.2500      2.00000
    322      -0.2454      2.00000
    323      -0.2376      2.00000
    324      -0.2341      2.00000
    325      -0.1806      2.00000
    326      -0.1783      2.00000
    327      -0.1661      2.00000
    328      -0.1292      2.00000
    329      -0.1150      2.00000
    330      -0.1096      2.00000
    331      -0.1017      2.00000
    332      -0.0986      2.00000
    333      -0.0876      2.00000
    334      -0.0817      2.00000
    335      -0.0338      2.00000
    336      -0.0116      2.00000
    337      -0.0002      2.00000
    338       0.0095      2.00000
    339       0.0914      2.00000
    340       0.1065      2.00000
    341       0.1106      2.00000
    342       0.1231      2.00000
    343       0.1416      2.00000
    344       0.1568      2.00000
    345       0.1964      2.00000
    346       0.2028      2.00000
    347       0.2182      2.00000
    348       0.2253      2.00000
    349       0.2512      2.00000
    350       0.2590      2.00000
    351       0.2675      2.00000
    352       0.2900      2.00000
    353       0.3037      2.00000
    354       0.3174      2.00000
    355       0.3691      2.00000
    356       0.3754      2.00000
    357       0.3992      2.00000
    358       0.4030      2.00000
    359       0.4154      2.00000
    360       0.4307      2.00000
    361       0.4438      2.00000
    362       0.4477      2.00000
    363       0.5169      2.00000
    364       0.5180      2.00000
    365       0.5710      2.00000
    366       0.6494      2.00000
    367       0.6502      2.00000
    368       0.7279      2.00000
    369       0.7771      2.00000
    370       0.8219      2.00000
    371       0.8545      2.00000
    372       0.8793      2.00000
    373       0.8938      2.00000
    374       0.9201      2.00000
    375       0.9526      2.00000
    376       0.9749      2.00000
    377       0.9910      2.00000
    378       1.0133      2.00000
    379       1.0342      2.00000
    380       1.0711      2.00000
    381       1.1001      2.00000
    382       1.1181      2.00000
    383       1.1350      2.00000
    384       1.1464      2.00000
    385       1.1588      2.00000
    386       1.1632      2.00000
    387       1.2147      2.00000
    388       1.2242      2.00000
    389       1.2350      2.00000
    390       1.2446      2.00000
    391       1.2589      2.00000
    392       1.2701      2.00000
    393       1.2775      2.00000
    394       1.2833      2.00000
    395       1.3282      2.00000
    396       1.3393      2.00000
    397       1.3813      2.00000
    398       1.3942      2.00000
    399       1.4222      2.00000
    400       1.4366      2.00000
    401       1.4442      2.00000
    402       1.4579      2.00000
    403       1.4655      2.00000
    404       1.4719      2.00000
    405       1.4798      2.00000
    406       1.4987      2.00000
    407       1.5042      2.00000
    408       1.5391      2.00000
    409       1.5571      2.00000
    410       1.5592      2.00000
    411       1.5776      2.00000
    412       1.5838      2.00000
    413       1.6006      2.00000
    414       1.6097      2.00000
    415       1.6498      2.00000
    416       1.6504      2.00000
    417       1.6635      2.00000
    418       1.6868      2.00000
    419       1.7146      2.00000
    420       1.7437      2.00000
    421       1.7510      2.00000
    422       1.7830      2.00000
    423       1.8057      2.00000
    424       1.8136      2.00000
    425       1.8334      2.00000
    426       1.8792      2.00000
    427       1.9111      2.00000
    428       1.9151      2.00000
    429       1.9236      2.00000
    430       1.9909      2.00000
    431       1.9927      2.00000
    432       2.0120      2.00000
    433       6.8229      0.00000
    434       7.6196      0.00000
    435       7.7414      0.00000
    436       8.0418      0.00000
    437       8.1378      0.00000
    438       8.1818      0.00000
    439       8.2155      0.00000
    440       8.3959      0.00000
    441       8.4610      0.00000
    442       8.5068      0.00000
    443       8.5330      0.00000
    444       8.5534      0.00000
    445       8.5653      0.00000
    446       8.5698      0.00000
    447       8.6080      0.00000
    448       8.6709      0.00000
    449       8.6794      0.00000
    450       8.7083      0.00000
    451       8.7177      0.00000
    452       8.7447      0.00000
    453       8.7647      0.00000
    454       8.7757      0.00000
    455       8.8409      0.00000
    456       8.8504      0.00000
    457       8.8535      0.00000
    458       8.8694      0.00000
    459       8.9049      0.00000
    460       8.9337      0.00000
    461       8.9396      0.00000
    462       8.9528      0.00000
    463       8.9561      0.00000
    464       8.9779      0.00000
    465       8.9851      0.00000
    466       8.9997      0.00000
    467       9.0404      0.00000
    468       9.0719      0.00000
    469       9.1166      0.00000
    470       9.1243      0.00000
    471       9.1441      0.00000
    472       9.1687      0.00000
    473       9.1812      0.00000
    474       9.2052      0.00000
    475       9.2188      0.00000
    476       9.2293      0.00000
    477       9.2640      0.00000
    478       9.2755      0.00000
    479       9.2872      0.00000
    480       9.3025      0.00000
    481       9.3144      0.00000
    482       9.3181      0.00000
    483       9.3363      0.00000
    484       9.3440      0.00000
    485       9.3677      0.00000
    486       9.3868      0.00000
    487       9.4034      0.00000
    488       9.4301      0.00000
    489       9.4429      0.00000
    490       9.4512      0.00000
    491       9.4640      0.00000
    492       9.4768      0.00000
    493       9.4945      0.00000
    494       9.4987      0.00000
    495       9.5128      0.00000
    496       9.5247      0.00000
    497       9.5369      0.00000
    498       9.5522      0.00000
    499       9.5835      0.00000
    500       9.5933      0.00000
    501       9.6010      0.00000
    502       9.6216      0.00000
    503       9.6287      0.00000
    504       9.6482      0.00000
    505       9.6606      0.00000
    506       9.6751      0.00000
    507       9.6772      0.00000
    508       9.6919      0.00000
    509       9.7096      0.00000
    510       9.7289      0.00000
    511       9.7345      0.00000
    512       9.7494      0.00000
    513       9.7641      0.00000
    514       9.7823      0.00000
    515       9.7988      0.00000
    516       9.8104      0.00000
    517       9.8139      0.00000
    518       9.8384      0.00000
    519       9.8572      0.00000
    520       9.8618      0.00000
    521       9.8729      0.00000
    522       9.8920      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2779      2.00000
      3     -36.2288      2.00000
      4     -36.1855      2.00000
      5     -36.1617      2.00000
      6     -36.1319      2.00000
      7     -36.1102      2.00000
      8     -35.9565      2.00000
      9     -35.8988      2.00000
     10     -35.8780      2.00000
     11     -35.8565      2.00000
     12     -35.8101      2.00000
     13     -35.7745      2.00000
     14     -35.7560      2.00000
     15     -35.7458      2.00000
     16     -35.7373      2.00000
     17     -35.7249      2.00000
     18     -35.7130      2.00000
     19     -35.6926      2.00000
     20     -35.6839      2.00000
     21     -35.6620      2.00000
     22     -35.5386      2.00000
     23     -35.5338      2.00000
     24     -35.5285      2.00000
     25     -35.5210      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4257      2.00000
     31     -18.8579      2.00000
     32     -18.6930      2.00000
     33     -18.5494      2.00000
     34     -18.3922      2.00000
     35     -18.3732      2.00000
     36     -18.3309      2.00000
     37     -18.3162      2.00000
     38     -18.2536      2.00000
     39     -18.2425      2.00000
     40     -18.1970      2.00000
     41     -18.1123      2.00000
     42     -18.1030      2.00000
     43     -18.0496      2.00000
     44     -18.0344      2.00000
     45     -18.0098      2.00000
     46     -17.9938      2.00000
     47     -17.9791      2.00000
     48     -17.9087      2.00000
     49     -17.8527      2.00000
     50     -17.6721      2.00000
     51     -17.6495      2.00000
     52     -17.5384      2.00000
     53     -17.5259      2.00000
     54     -17.5095      2.00000
     55     -17.4753      2.00000
     56     -17.4544      2.00000
     57     -17.3915      2.00000
     58     -17.3801      2.00000
     59     -17.3453      2.00000
     60     -17.3348      2.00000
     61     -17.3202      2.00000
     62     -17.3067      2.00000
     63     -17.2879      2.00000
     64     -17.2366      2.00000
     65     -17.2189      2.00000
     66     -17.2100      2.00000
     67     -17.2044      2.00000
     68     -17.1943      2.00000
     69     -17.1817      2.00000
     70     -17.1640      2.00000
     71     -17.1588      2.00000
     72     -17.1482      2.00000
     73     -17.1237      2.00000
     74     -17.1130      2.00000
     75     -17.0819      2.00000
     76     -17.0711      2.00000
     77     -17.0619      2.00000
     78     -17.0418      2.00000
     79     -17.0364      2.00000
     80     -17.0258      2.00000
     81     -17.0184      2.00000
     82     -17.0092      2.00000
     83     -16.9988      2.00000
     84     -16.9895      2.00000
     85     -16.9808      2.00000
     86     -16.9658      2.00000
     87     -16.9628      2.00000
     88     -16.9549      2.00000
     89     -16.9428      2.00000
     90     -16.9282      2.00000
     91     -16.9184      2.00000
     92     -16.9144      2.00000
     93     -16.8973      2.00000
     94     -16.8945      2.00000
     95     -16.8837      2.00000
     96     -16.8608      2.00000
     97     -16.8537      2.00000
     98     -16.8467      2.00000
     99     -16.8413      2.00000
    100     -16.8253      2.00000
    101     -16.8197      2.00000
    102     -16.8080      2.00000
    103     -16.8059      2.00000
    104     -16.7914      2.00000
    105     -16.7816      2.00000
    106     -16.7712      2.00000
    107     -16.7611      2.00000
    108     -16.7580      2.00000
    109     -16.7472      2.00000
    110     -16.7417      2.00000
    111     -16.7297      2.00000
    112     -16.7110      2.00000
    113     -16.7064      2.00000
    114     -16.7017      2.00000
    115     -16.6912      2.00000
    116     -16.6910      2.00000
    117     -16.6727      2.00000
    118     -16.6693      2.00000
    119     -16.6490      2.00000
    120     -16.6325      2.00000
    121     -16.6253      2.00000
    122     -16.6190      2.00000
    123     -16.5980      2.00000
    124     -16.5880      2.00000
    125     -16.5799      2.00000
    126     -16.5717      2.00000
    127     -16.5674      2.00000
    128     -16.5531      2.00000
    129     -16.5466      2.00000
    130     -16.5371      2.00000
    131     -16.5286      2.00000
    132     -16.4806      2.00000
    133     -16.4652      2.00000
    134     -16.4341      2.00000
    135     -16.4265      2.00000
    136     -16.4024      2.00000
    137     -16.3950      2.00000
    138     -16.3616      2.00000
    139     -16.3355      2.00000
    140     -15.8409      2.00000
    141     -15.7674      2.00000
    142     -15.7434      2.00000
    143     -15.6636      2.00000
    144     -15.5781      2.00000
    145     -15.5422      2.00000
    146     -15.5155      2.00000
    147     -15.5001      2.00000
    148     -15.4554      2.00000
    149     -15.4073      2.00000
    150     -15.3878      2.00000
    151     -15.3776      2.00000
    152     -15.3621      2.00000
    153     -15.3596      2.00000
    154     -15.3417      2.00000
    155     -15.2999      2.00000
    156     -15.2886      2.00000
    157     -15.2765      2.00000
    158     -15.2444      2.00000
    159     -15.2157      2.00000
    160     -15.2069      2.00000
    161     -15.2019      2.00000
    162     -15.1970      2.00000
    163     -15.1891      2.00000
    164     -15.1795      2.00000
    165     -15.1725      2.00000
    166     -15.1661      2.00000
    167     -15.1491      2.00000
    168     -15.1378      2.00000
    169     -15.1093      2.00000
    170     -15.0939      2.00000
    171     -15.0758      2.00000
    172     -15.0677      2.00000
    173     -15.0489      2.00000
    174     -15.0396      2.00000
    175     -15.0314      2.00000
    176     -15.0081      2.00000
    177     -14.9970      2.00000
    178     -14.9856      2.00000
    179     -14.9771      2.00000
    180     -14.9552      2.00000
    181     -14.9329      2.00000
    182     -14.9211      2.00000
    183     -14.9120      2.00000
    184     -14.8944      2.00000
    185     -14.8816      2.00000
    186     -14.8664      2.00000
    187     -14.8551      2.00000
    188     -14.8462      2.00000
    189     -14.8233      2.00000
    190     -14.8165      2.00000
    191     -14.7911      2.00000
    192     -14.7671      2.00000
    193     -14.7532      2.00000
    194     -14.7322      2.00000
    195     -14.7210      2.00000
    196     -14.5522      2.00000
    197     -14.5303      2.00000
    198     -14.4532      2.00000
    199      -6.4996      2.00000
    200      -5.4364      2.00000
    201      -5.3419      2.00000
    202      -5.2476      2.00000
    203      -5.0855      2.00000
    204      -5.0782      2.00000
    205      -4.9949      2.00000
    206      -4.9778      2.00000
    207      -4.9502      2.00000
    208      -4.9296      2.00000
    209      -4.8824      2.00000
    210      -4.8020      2.00000
    211      -4.7883      2.00000
    212      -4.7450      2.00000
    213      -4.6989      2.00000
    214      -4.6768      2.00000
    215      -4.6638      2.00000
    216      -4.6012      2.00000
    217      -4.5333      2.00000
    218      -3.7426      2.00000
    219      -3.4710      2.00000
    220      -3.3827      2.00000
    221      -3.2621      2.00000
    222      -3.2040      2.00000
    223      -3.1505      2.00000
    224      -3.1293      2.00000
    225      -3.1075      2.00000
    226      -3.0917      2.00000
    227      -3.0579      2.00000
    228      -3.0153      2.00000
    229      -2.9975      2.00000
    230      -2.9598      2.00000
    231      -2.9559      2.00000
    232      -2.9425      2.00000
    233      -2.9352      2.00000
    234      -2.9034      2.00000
    235      -2.8550      2.00000
    236      -2.8373      2.00000
    237      -2.7947      2.00000
    238      -2.7725      2.00000
    239      -2.7704      2.00000
    240      -2.7420      2.00000
    241      -2.7299      2.00000
    242      -2.7218      2.00000
    243      -2.7125      2.00000
    244      -2.6991      2.00000
    245      -2.6896      2.00000
    246      -2.6710      2.00000
    247      -2.6511      2.00000
    248      -2.6335      2.00000
    249      -2.6197      2.00000
    250      -2.5927      2.00000
    251      -2.5841      2.00000
    252      -2.5799      2.00000
    253      -2.5664      2.00000
    254      -2.5336      2.00000
    255      -2.5114      2.00000
    256      -2.4883      2.00000
    257      -2.4802      2.00000
    258      -2.4433      2.00000
    259      -2.4166      2.00000
    260      -2.3960      2.00000
    261      -2.3860      2.00000
    262      -2.3720      2.00000
    263      -2.3426      2.00000
    264      -2.3344      2.00000
    265      -2.2891      2.00000
    266      -2.2787      2.00000
    267      -2.2538      2.00000
    268      -2.2176      2.00000
    269      -2.2020      2.00000
    270      -2.1902      2.00000
    271      -2.1751      2.00000
    272      -2.1470      2.00000
    273      -2.1193      2.00000
    274      -2.0810      2.00000
    275      -2.0232      2.00000
    276      -1.9362      2.00000
    277      -1.6236      2.00000
    278      -1.5187      2.00000
    279      -1.2189      2.00000
    280      -1.1375      2.00000
    281      -1.0881      2.00000
    282      -1.0509      2.00000
    283      -1.0040      2.00000
    284      -0.9918      2.00000
    285      -0.9615      2.00000
    286      -0.8663      2.00000
    287      -0.8516      2.00000
    288      -0.8399      2.00000
    289      -0.8066      2.00000
    290      -0.7814      2.00000
    291      -0.7706      2.00000
    292      -0.7397      2.00000
    293      -0.7326      2.00000
    294      -0.7182      2.00000
    295      -0.6924      2.00000
    296      -0.6821      2.00000
    297      -0.6720      2.00000
    298      -0.6408      2.00000
    299      -0.6199      2.00000
    300      -0.6086      2.00000
    301      -0.5885      2.00000
    302      -0.5574      2.00000
    303      -0.5527      2.00000
    304      -0.5459      2.00000
    305      -0.5302      2.00000
    306      -0.4916      2.00000
    307      -0.4640      2.00000
    308      -0.4617      2.00000
    309      -0.4445      2.00000
    310      -0.4254      2.00000
    311      -0.4016      2.00000
    312      -0.3776      2.00000
    313      -0.3682      2.00000
    314      -0.3655      2.00000
    315      -0.3460      2.00000
    316      -0.3338      2.00000
    317      -0.3044      2.00000
    318      -0.3021      2.00000
    319      -0.2899      2.00000
    320      -0.2831      2.00000
    321      -0.2610      2.00000
    322      -0.2354      2.00000
    323      -0.2295      2.00000
    324      -0.2242      2.00000
    325      -0.2184      2.00000
    326      -0.1963      2.00000
    327      -0.1802      2.00000
    328      -0.1642      2.00000
    329      -0.1549      2.00000
    330      -0.1353      2.00000
    331      -0.1180      2.00000
    332      -0.1176      2.00000
    333      -0.0820      2.00000
    334      -0.0732      2.00000
    335      -0.0516      2.00000
    336      -0.0211      2.00000
    337       0.0038      2.00000
    338       0.0117      2.00000
    339       0.0311      2.00000
    340       0.0429      2.00000
    341       0.0638      2.00000
    342       0.0793      2.00000
    343       0.0865      2.00000
    344       0.1193      2.00000
    345       0.1505      2.00000
    346       0.1741      2.00000
    347       0.2056      2.00000
    348       0.2154      2.00000
    349       0.2300      2.00000
    350       0.2354      2.00000
    351       0.2598      2.00000
    352       0.2794      2.00000
    353       0.3054      2.00000
    354       0.3323      2.00000
    355       0.3463      2.00000
    356       0.3795      2.00000
    357       0.4119      2.00000
    358       0.4224      2.00000
    359       0.4630      2.00000
    360       0.4757      2.00000
    361       0.4887      2.00000
    362       0.5319      2.00000
    363       0.5481      2.00000
    364       0.5591      2.00000
    365       0.6536      2.00000
    366       0.6777      2.00000
    367       0.6839      2.00000
    368       0.7038      2.00000
    369       0.7209      2.00000
    370       0.7558      2.00000
    371       0.8290      2.00000
    372       0.8582      2.00000
    373       0.9091      2.00000
    374       0.9248      2.00000
    375       0.9742      2.00000
    376       1.0045      2.00000
    377       1.0293      2.00000
    378       1.0491      2.00000
    379       1.0592      2.00000
    380       1.0897      2.00000
    381       1.1045      2.00000
    382       1.1165      2.00000
    383       1.1603      2.00000
    384       1.1645      2.00000
    385       1.1928      2.00000
    386       1.2005      2.00000
    387       1.2211      2.00000
    388       1.2409      2.00000
    389       1.2533      2.00000
    390       1.2633      2.00000
    391       1.2731      2.00000
    392       1.2867      2.00000
    393       1.2891      2.00000
    394       1.3216      2.00000
    395       1.3373      2.00000
    396       1.3482      2.00000
    397       1.3682      2.00000
    398       1.3799      2.00000
    399       1.4005      2.00000
    400       1.4035      2.00000
    401       1.4164      2.00000
    402       1.4347      2.00000
    403       1.4451      2.00000
    404       1.4707      2.00000
    405       1.4734      2.00000
    406       1.4826      2.00000
    407       1.4971      2.00000
    408       1.5107      2.00000
    409       1.5151      2.00000
    410       1.5458      2.00000
    411       1.5520      2.00000
    412       1.5706      2.00000
    413       1.6007      2.00000
    414       1.6103      2.00000
    415       1.6146      2.00000
    416       1.6269      2.00000
    417       1.6471      2.00000
    418       1.6522      2.00000
    419       1.6963      2.00000
    420       1.6986      2.00000
    421       1.7153      2.00000
    422       1.7454      2.00000
    423       1.7674      2.00000
    424       1.7852      2.00000
    425       1.7992      2.00000
    426       1.8212      2.00000
    427       1.8333      2.00000
    428       1.8776      2.00000
    429       1.9342      2.00000
    430       1.9671      2.00000
    431       1.9918      2.00000
    432       2.0468      2.00000
    433       7.2532      0.00000
    434       7.9377      0.00000
    435       8.0062      0.00000
    436       8.0727      0.00000
    437       8.0779      0.00000
    438       8.1592      0.00000
    439       8.2295      0.00000
    440       8.3567      0.00000
    441       8.3998      0.00000
    442       8.4416      0.00000
    443       8.4680      0.00000
    444       8.5188      0.00000
    445       8.5699      0.00000
    446       8.5977      0.00000
    447       8.6131      0.00000
    448       8.6254      0.00000
    449       8.6563      0.00000
    450       8.6725      0.00000
    451       8.7154      0.00000
    452       8.7412      0.00000
    453       8.7729      0.00000
    454       8.7988      0.00000
    455       8.8205      0.00000
    456       8.8275      0.00000
    457       8.8643      0.00000
    458       8.8842      0.00000
    459       8.9060      0.00000
    460       8.9132      0.00000
    461       8.9487      0.00000
    462       8.9835      0.00000
    463       8.9996      0.00000
    464       9.0064      0.00000
    465       9.0275      0.00000
    466       9.0435      0.00000
    467       9.0737      0.00000
    468       9.0911      0.00000
    469       9.1040      0.00000
    470       9.1218      0.00000
    471       9.1471      0.00000
    472       9.1613      0.00000
    473       9.1824      0.00000
    474       9.2039      0.00000
    475       9.2127      0.00000
    476       9.2245      0.00000
    477       9.2321      0.00000
    478       9.2580      0.00000
    479       9.2603      0.00000
    480       9.2715      0.00000
    481       9.3028      0.00000
    482       9.3141      0.00000
    483       9.3266      0.00000
    484       9.3374      0.00000
    485       9.3632      0.00000
    486       9.3775      0.00000
    487       9.3951      0.00000
    488       9.4039      0.00000
    489       9.4134      0.00000
    490       9.4155      0.00000
    491       9.4362      0.00000
    492       9.4422      0.00000
    493       9.4625      0.00000
    494       9.4721      0.00000
    495       9.5050      0.00000
    496       9.5127      0.00000
    497       9.5272      0.00000
    498       9.5384      0.00000
    499       9.5528      0.00000
    500       9.5707      0.00000
    501       9.5768      0.00000
    502       9.6003      0.00000
    503       9.6052      0.00000
    504       9.6170      0.00000
    505       9.6222      0.00000
    506       9.6371      0.00000
    507       9.6456      0.00000
    508       9.6605      0.00000
    509       9.6744      0.00000
    510       9.6877      0.00000
    511       9.7021      0.00000
    512       9.7081      0.00000
    513       9.7126      0.00000
    514       9.7344      0.00000
    515       9.7683      0.00000
    516       9.7863      0.00000
    517       9.8055      0.00000
    518       9.8167      0.00000
    519       9.8376      0.00000
    520       9.8521      0.00000
    521       9.8530      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2779      2.00000
      3     -36.2288      2.00000
      4     -36.1855      2.00000
      5     -36.1617      2.00000
      6     -36.1319      2.00000
      7     -36.1102      2.00000
      8     -35.9565      2.00000
      9     -35.8988      2.00000
     10     -35.8780      2.00000
     11     -35.8565      2.00000
     12     -35.8101      2.00000
     13     -35.7745      2.00000
     14     -35.7560      2.00000
     15     -35.7458      2.00000
     16     -35.7373      2.00000
     17     -35.7249      2.00000
     18     -35.7130      2.00000
     19     -35.6926      2.00000
     20     -35.6839      2.00000
     21     -35.6620      2.00000
     22     -35.5386      2.00000
     23     -35.5338      2.00000
     24     -35.5285      2.00000
     25     -35.5210      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4257      2.00000
     31     -18.8618      2.00000
     32     -18.6569      2.00000
     33     -18.5924      2.00000
     34     -18.3843      2.00000
     35     -18.3740      2.00000
     36     -18.3298      2.00000
     37     -18.3122      2.00000
     38     -18.2629      2.00000
     39     -18.2289      2.00000
     40     -18.2069      2.00000
     41     -18.1182      2.00000
     42     -18.1025      2.00000
     43     -18.0418      2.00000
     44     -18.0279      2.00000
     45     -18.0148      2.00000
     46     -17.9922      2.00000
     47     -17.9833      2.00000
     48     -17.9167      2.00000
     49     -17.8492      2.00000
     50     -17.6534      2.00000
     51     -17.6279      2.00000
     52     -17.5773      2.00000
     53     -17.5261      2.00000
     54     -17.4854      2.00000
     55     -17.4617      2.00000
     56     -17.4392      2.00000
     57     -17.4250      2.00000
     58     -17.3946      2.00000
     59     -17.3630      2.00000
     60     -17.3390      2.00000
     61     -17.3195      2.00000
     62     -17.3015      2.00000
     63     -17.2694      2.00000
     64     -17.2295      2.00000
     65     -17.2238      2.00000
     66     -17.2193      2.00000
     67     -17.2126      2.00000
     68     -17.1957      2.00000
     69     -17.1868      2.00000
     70     -17.1711      2.00000
     71     -17.1660      2.00000
     72     -17.1329      2.00000
     73     -17.1198      2.00000
     74     -17.1035      2.00000
     75     -17.0813      2.00000
     76     -17.0676      2.00000
     77     -17.0568      2.00000
     78     -17.0434      2.00000
     79     -17.0321      2.00000
     80     -17.0274      2.00000
     81     -17.0126      2.00000
     82     -17.0088      2.00000
     83     -17.0006      2.00000
     84     -16.9886      2.00000
     85     -16.9757      2.00000
     86     -16.9686      2.00000
     87     -16.9648      2.00000
     88     -16.9614      2.00000
     89     -16.9517      2.00000
     90     -16.9381      2.00000
     91     -16.9194      2.00000
     92     -16.9135      2.00000
     93     -16.8913      2.00000
     94     -16.8868      2.00000
     95     -16.8765      2.00000
     96     -16.8655      2.00000
     97     -16.8535      2.00000
     98     -16.8431      2.00000
     99     -16.8423      2.00000
    100     -16.8254      2.00000
    101     -16.8211      2.00000
    102     -16.8130      2.00000
    103     -16.7916      2.00000
    104     -16.7887      2.00000
    105     -16.7871      2.00000
    106     -16.7769      2.00000
    107     -16.7679      2.00000
    108     -16.7555      2.00000
    109     -16.7487      2.00000
    110     -16.7388      2.00000
    111     -16.7344      2.00000
    112     -16.7219      2.00000
    113     -16.7091      2.00000
    114     -16.6964      2.00000
    115     -16.6940      2.00000
    116     -16.6877      2.00000
    117     -16.6789      2.00000
    118     -16.6613      2.00000
    119     -16.6454      2.00000
    120     -16.6356      2.00000
    121     -16.6253      2.00000
    122     -16.6141      2.00000
    123     -16.5939      2.00000
    124     -16.5919      2.00000
    125     -16.5764      2.00000
    126     -16.5677      2.00000
    127     -16.5644      2.00000
    128     -16.5515      2.00000
    129     -16.5455      2.00000
    130     -16.5379      2.00000
    131     -16.5270      2.00000
    132     -16.4884      2.00000
    133     -16.4651      2.00000
    134     -16.4349      2.00000
    135     -16.4286      2.00000
    136     -16.3987      2.00000
    137     -16.3950      2.00000
    138     -16.3626      2.00000
    139     -16.3342      2.00000
    140     -15.8355      2.00000
    141     -15.7534      2.00000
    142     -15.7321      2.00000
    143     -15.6811      2.00000
    144     -15.5900      2.00000
    145     -15.5507      2.00000
    146     -15.5303      2.00000
    147     -15.5011      2.00000
    148     -15.4330      2.00000
    149     -15.4068      2.00000
    150     -15.3935      2.00000
    151     -15.3845      2.00000
    152     -15.3772      2.00000
    153     -15.3462      2.00000
    154     -15.3284      2.00000
    155     -15.3161      2.00000
    156     -15.2878      2.00000
    157     -15.2662      2.00000
    158     -15.2400      2.00000
    159     -15.2207      2.00000
    160     -15.2161      2.00000
    161     -15.1963      2.00000
    162     -15.1946      2.00000
    163     -15.1824      2.00000
    164     -15.1781      2.00000
    165     -15.1726      2.00000
    166     -15.1641      2.00000
    167     -15.1584      2.00000
    168     -15.1361      2.00000
    169     -15.1097      2.00000
    170     -15.0966      2.00000
    171     -15.0771      2.00000
    172     -15.0668      2.00000
    173     -15.0474      2.00000
    174     -15.0399      2.00000
    175     -15.0252      2.00000
    176     -15.0034      2.00000
    177     -14.9977      2.00000
    178     -14.9891      2.00000
    179     -14.9739      2.00000
    180     -14.9571      2.00000
    181     -14.9341      2.00000
    182     -14.9231      2.00000
    183     -14.9089      2.00000
    184     -14.8932      2.00000
    185     -14.8881      2.00000
    186     -14.8660      2.00000
    187     -14.8541      2.00000
    188     -14.8401      2.00000
    189     -14.8278      2.00000
    190     -14.8179      2.00000
    191     -14.7884      2.00000
    192     -14.7639      2.00000
    193     -14.7571      2.00000
    194     -14.7322      2.00000
    195     -14.7214      2.00000
    196     -14.5526      2.00000
    197     -14.5301      2.00000
    198     -14.4532      2.00000
    199      -6.4979      2.00000
    200      -5.4282      2.00000
    201      -5.3142      2.00000
    202      -5.2979      2.00000
    203      -5.0875      2.00000
    204      -5.0745      2.00000
    205      -4.9878      2.00000
    206      -4.9611      2.00000
    207      -4.9564      2.00000
    208      -4.9329      2.00000
    209      -4.8801      2.00000
    210      -4.7990      2.00000
    211      -4.7890      2.00000
    212      -4.7483      2.00000
    213      -4.7012      2.00000
    214      -4.6733      2.00000
    215      -4.6648      2.00000
    216      -4.6025      2.00000
    217      -4.5340      2.00000
    218      -3.6803      2.00000
    219      -3.4947      2.00000
    220      -3.3993      2.00000
    221      -3.2732      2.00000
    222      -3.2478      2.00000
    223      -3.1886      2.00000
    224      -3.1402      2.00000
    225      -3.0895      2.00000
    226      -3.0715      2.00000
    227      -3.0450      2.00000
    228      -3.0071      2.00000
    229      -2.9828      2.00000
    230      -2.9770      2.00000
    231      -2.9639      2.00000
    232      -2.9564      2.00000
    233      -2.9163      2.00000
    234      -2.9020      2.00000
    235      -2.8620      2.00000
    236      -2.8267      2.00000
    237      -2.8016      2.00000
    238      -2.7919      2.00000
    239      -2.7671      2.00000
    240      -2.7353      2.00000
    241      -2.7264      2.00000
    242      -2.7202      2.00000
    243      -2.7145      2.00000
    244      -2.7007      2.00000
    245      -2.6920      2.00000
    246      -2.6842      2.00000
    247      -2.6495      2.00000
    248      -2.6322      2.00000
    249      -2.6185      2.00000
    250      -2.5889      2.00000
    251      -2.5815      2.00000
    252      -2.5645      2.00000
    253      -2.5550      2.00000
    254      -2.5371      2.00000
    255      -2.5116      2.00000
    256      -2.4939      2.00000
    257      -2.4745      2.00000
    258      -2.4433      2.00000
    259      -2.4192      2.00000
    260      -2.3875      2.00000
    261      -2.3838      2.00000
    262      -2.3722      2.00000
    263      -2.3403      2.00000
    264      -2.3291      2.00000
    265      -2.3049      2.00000
    266      -2.2819      2.00000
    267      -2.2473      2.00000
    268      -2.2165      2.00000
    269      -2.2006      2.00000
    270      -2.1815      2.00000
    271      -2.1746      2.00000
    272      -2.1427      2.00000
    273      -2.1215      2.00000
    274      -2.0835      2.00000
    275      -2.0209      2.00000
    276      -1.9377      2.00000
    277      -1.6235      2.00000
    278      -1.4754      2.00000
    279      -1.2213      2.00000
    280      -1.1628      2.00000
    281      -1.0979      2.00000
    282      -1.0743      2.00000
    283      -0.9957      2.00000
    284      -0.9870      2.00000
    285      -0.9526      2.00000
    286      -0.8787      2.00000
    287      -0.8534      2.00000
    288      -0.8406      2.00000
    289      -0.7998      2.00000
    290      -0.7885      2.00000
    291      -0.7652      2.00000
    292      -0.7427      2.00000
    293      -0.7351      2.00000
    294      -0.7254      2.00000
    295      -0.6890      2.00000
    296      -0.6731      2.00000
    297      -0.6573      2.00000
    298      -0.6456      2.00000
    299      -0.6308      2.00000
    300      -0.6210      2.00000
    301      -0.5968      2.00000
    302      -0.5614      2.00000
    303      -0.5490      2.00000
    304      -0.5431      2.00000
    305      -0.5354      2.00000
    306      -0.4926      2.00000
    307      -0.4773      2.00000
    308      -0.4531      2.00000
    309      -0.4494      2.00000
    310      -0.4217      2.00000
    311      -0.3900      2.00000
    312      -0.3884      2.00000
    313      -0.3805      2.00000
    314      -0.3621      2.00000
    315      -0.3383      2.00000
    316      -0.3221      2.00000
    317      -0.3066      2.00000
    318      -0.2994      2.00000
    319      -0.2842      2.00000
    320      -0.2760      2.00000
    321      -0.2663      2.00000
    322      -0.2437      2.00000
    323      -0.2341      2.00000
    324      -0.2254      2.00000
    325      -0.2100      2.00000
    326      -0.2057      2.00000
    327      -0.1782      2.00000
    328      -0.1571      2.00000
    329      -0.1527      2.00000
    330      -0.1401      2.00000
    331      -0.1155      2.00000
    332      -0.1121      2.00000
    333      -0.0823      2.00000
    334      -0.0685      2.00000
    335      -0.0399      2.00000
    336      -0.0140      2.00000
    337      -0.0043      2.00000
    338       0.0145      2.00000
    339       0.0230      2.00000
    340       0.0482      2.00000
    341       0.0654      2.00000
    342       0.0733      2.00000
    343       0.0759      2.00000
    344       0.1375      2.00000
    345       0.1561      2.00000
    346       0.1617      2.00000
    347       0.2020      2.00000
    348       0.2102      2.00000
    349       0.2295      2.00000
    350       0.2450      2.00000
    351       0.2544      2.00000
    352       0.2780      2.00000
    353       0.3087      2.00000
    354       0.3353      2.00000
    355       0.3408      2.00000
    356       0.3857      2.00000
    357       0.4066      2.00000
    358       0.4311      2.00000
    359       0.4496      2.00000
    360       0.4817      2.00000
    361       0.4916      2.00000
    362       0.5183      2.00000
    363       0.5511      2.00000
    364       0.5608      2.00000
    365       0.6503      2.00000
    366       0.6824      2.00000
    367       0.6972      2.00000
    368       0.7105      2.00000
    369       0.7252      2.00000
    370       0.7584      2.00000
    371       0.8410      2.00000
    372       0.8634      2.00000
    373       0.9095      2.00000
    374       0.9449      2.00000
    375       0.9592      2.00000
    376       1.0008      2.00000
    377       1.0168      2.00000
    378       1.0414      2.00000
    379       1.0592      2.00000
    380       1.0939      2.00000
    381       1.1070      2.00000
    382       1.1278      2.00000
    383       1.1489      2.00000
    384       1.1504      2.00000
    385       1.1775      2.00000
    386       1.2128      2.00000
    387       1.2235      2.00000
    388       1.2440      2.00000
    389       1.2485      2.00000
    390       1.2589      2.00000
    391       1.2663      2.00000
    392       1.2886      2.00000
    393       1.3035      2.00000
    394       1.3289      2.00000
    395       1.3343      2.00000
    396       1.3466      2.00000
    397       1.3754      2.00000
    398       1.3815      2.00000
    399       1.3912      2.00000
    400       1.4110      2.00000
    401       1.4172      2.00000
    402       1.4335      2.00000
    403       1.4434      2.00000
    404       1.4547      2.00000
    405       1.4692      2.00000
    406       1.4838      2.00000
    407       1.4940      2.00000
    408       1.5064      2.00000
    409       1.5204      2.00000
    410       1.5338      2.00000
    411       1.5559      2.00000
    412       1.5810      2.00000
    413       1.5905      2.00000
    414       1.6122      2.00000
    415       1.6207      2.00000
    416       1.6271      2.00000
    417       1.6443      2.00000
    418       1.6667      2.00000
    419       1.6876      2.00000
    420       1.7065      2.00000
    421       1.7222      2.00000
    422       1.7472      2.00000
    423       1.7612      2.00000
    424       1.7877      2.00000
    425       1.8043      2.00000
    426       1.8209      2.00000
    427       1.8333      2.00000
    428       1.8778      2.00000
    429       1.9325      2.00000
    430       1.9680      2.00000
    431       1.9913      2.00000
    432       2.0454      2.00000
    433       7.2613      0.00000
    434       7.8714      0.00000
    435       8.0170      0.00000
    436       8.0901      0.00000
    437       8.1028      0.00000
    438       8.1320      0.00000
    439       8.2829      0.00000
    440       8.3778      0.00000
    441       8.3800      0.00000
    442       8.4402      0.00000
    443       8.4666      0.00000
    444       8.5051      0.00000
    445       8.5320      0.00000
    446       8.5798      0.00000
    447       8.6287      0.00000
    448       8.6468      0.00000
    449       8.6738      0.00000
    450       8.7071      0.00000
    451       8.7462      0.00000
    452       8.7476      0.00000
    453       8.7561      0.00000
    454       8.7858      0.00000
    455       8.8211      0.00000
    456       8.8427      0.00000
    457       8.8784      0.00000
    458       8.8933      0.00000
    459       8.9119      0.00000
    460       8.9251      0.00000
    461       8.9405      0.00000
    462       8.9452      0.00000
    463       8.9859      0.00000
    464       9.0087      0.00000
    465       9.0352      0.00000
    466       9.0387      0.00000
    467       9.0629      0.00000
    468       9.0824      0.00000
    469       9.1046      0.00000
    470       9.1143      0.00000
    471       9.1357      0.00000
    472       9.1461      0.00000
    473       9.1655      0.00000
    474       9.1782      0.00000
    475       9.1938      0.00000
    476       9.2176      0.00000
    477       9.2269      0.00000
    478       9.2451      0.00000
    479       9.2710      0.00000
    480       9.2848      0.00000
    481       9.2978      0.00000
    482       9.3109      0.00000
    483       9.3274      0.00000
    484       9.3416      0.00000
    485       9.3600      0.00000
    486       9.3648      0.00000
    487       9.3780      0.00000
    488       9.3811      0.00000
    489       9.4044      0.00000
    490       9.4227      0.00000
    491       9.4392      0.00000
    492       9.4522      0.00000
    493       9.4555      0.00000
    494       9.4928      0.00000
    495       9.5076      0.00000
    496       9.5176      0.00000
    497       9.5302      0.00000
    498       9.5530      0.00000
    499       9.5568      0.00000
    500       9.5616      0.00000
    501       9.5779      0.00000
    502       9.5946      0.00000
    503       9.5974      0.00000
    504       9.6076      0.00000
    505       9.6270      0.00000
    506       9.6351      0.00000
    507       9.6429      0.00000
    508       9.6530      0.00000
    509       9.6741      0.00000
    510       9.6916      0.00000
    511       9.6980      0.00000
    512       9.7168      0.00000
    513       9.7216      0.00000
    514       9.7428      0.00000
    515       9.7554      0.00000
    516       9.7678      0.00000
    517       9.8123      0.00000
    518       9.8283      0.00000
    519       9.8447      0.00000
    520       9.8564      0.00000
    521       9.8621      0.00000
    522       9.8828      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2779      2.00000
      3     -36.2288      2.00000
      4     -36.1855      2.00000
      5     -36.1617      2.00000
      6     -36.1319      2.00000
      7     -36.1102      2.00000
      8     -35.9565      2.00000
      9     -35.8988      2.00000
     10     -35.8780      2.00000
     11     -35.8565      2.00000
     12     -35.8101      2.00000
     13     -35.7745      2.00000
     14     -35.7560      2.00000
     15     -35.7458      2.00000
     16     -35.7373      2.00000
     17     -35.7249      2.00000
     18     -35.7130      2.00000
     19     -35.6926      2.00000
     20     -35.6839      2.00000
     21     -35.6620      2.00000
     22     -35.5386      2.00000
     23     -35.5338      2.00000
     24     -35.5285      2.00000
     25     -35.5210      2.00000
     26     -35.4976      2.00000
     27     -35.4956      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4257      2.00000
     31     -18.8432      2.00000
     32     -18.6585      2.00000
     33     -18.6086      2.00000
     34     -18.3920      2.00000
     35     -18.3788      2.00000
     36     -18.3389      2.00000
     37     -18.2920      2.00000
     38     -18.2736      2.00000
     39     -18.2350      2.00000
     40     -18.2080      2.00000
     41     -18.1163      2.00000
     42     -18.1001      2.00000
     43     -18.0379      2.00000
     44     -18.0366      2.00000
     45     -18.0179      2.00000
     46     -17.9988      2.00000
     47     -17.9788      2.00000
     48     -17.9089      2.00000
     49     -17.8503      2.00000
     50     -17.6749      2.00000
     51     -17.5786      2.00000
     52     -17.5548      2.00000
     53     -17.5277      2.00000
     54     -17.5146      2.00000
     55     -17.4782      2.00000
     56     -17.4165      2.00000
     57     -17.4019      2.00000
     58     -17.3812      2.00000
     59     -17.3549      2.00000
     60     -17.3395      2.00000
     61     -17.3281      2.00000
     62     -17.3136      2.00000
     63     -17.2903      2.00000
     64     -17.2395      2.00000
     65     -17.2177      2.00000
     66     -17.2150      2.00000
     67     -17.2100      2.00000
     68     -17.1918      2.00000
     69     -17.1784      2.00000
     70     -17.1769      2.00000
     71     -17.1640      2.00000
     72     -17.1393      2.00000
     73     -17.1280      2.00000
     74     -17.1134      2.00000
     75     -17.0872      2.00000
     76     -17.0757      2.00000
     77     -17.0632      2.00000
     78     -17.0420      2.00000
     79     -17.0336      2.00000
     80     -17.0218      2.00000
     81     -17.0150      2.00000
     82     -17.0089      2.00000
     83     -16.9980      2.00000
     84     -16.9831      2.00000
     85     -16.9724      2.00000
     86     -16.9657      2.00000
     87     -16.9554      2.00000
     88     -16.9528      2.00000
     89     -16.9489      2.00000
     90     -16.9320      2.00000
     91     -16.9228      2.00000
     92     -16.9165      2.00000
     93     -16.9006      2.00000
     94     -16.8952      2.00000
     95     -16.8847      2.00000
     96     -16.8654      2.00000
     97     -16.8603      2.00000
     98     -16.8484      2.00000
     99     -16.8356      2.00000
    100     -16.8275      2.00000
    101     -16.8207      2.00000
    102     -16.8049      2.00000
    103     -16.7920      2.00000
    104     -16.7849      2.00000
    105     -16.7789      2.00000
    106     -16.7756      2.00000
    107     -16.7677      2.00000
    108     -16.7638      2.00000
    109     -16.7421      2.00000
    110     -16.7351      2.00000
    111     -16.7279      2.00000
    112     -16.7193      2.00000
    113     -16.7080      2.00000
    114     -16.6983      2.00000
    115     -16.6972      2.00000
    116     -16.6800      2.00000
    117     -16.6754      2.00000
    118     -16.6712      2.00000
    119     -16.6489      2.00000
    120     -16.6398      2.00000
    121     -16.6224      2.00000
    122     -16.6144      2.00000
    123     -16.5963      2.00000
    124     -16.5904      2.00000
    125     -16.5830      2.00000
    126     -16.5694      2.00000
    127     -16.5639      2.00000
    128     -16.5505      2.00000
    129     -16.5429      2.00000
    130     -16.5401      2.00000
    131     -16.5302      2.00000
    132     -16.4836      2.00000
    133     -16.4657      2.00000
    134     -16.4308      2.00000
    135     -16.4289      2.00000
    136     -16.3979      2.00000
    137     -16.3975      2.00000
    138     -16.3635      2.00000
    139     -16.3336      2.00000
    140     -15.8560      2.00000
    141     -15.7389      2.00000
    142     -15.7264      2.00000
    143     -15.6730      2.00000
    144     -15.5913      2.00000
    145     -15.5518      2.00000
    146     -15.5351      2.00000
    147     -15.4818      2.00000
    148     -15.4522      2.00000
    149     -15.4087      2.00000
    150     -15.4071      2.00000
    151     -15.3739      2.00000
    152     -15.3558      2.00000
    153     -15.3409      2.00000
    154     -15.3329      2.00000
    155     -15.3232      2.00000
    156     -15.2902      2.00000
    157     -15.2744      2.00000
    158     -15.2405      2.00000
    159     -15.2187      2.00000
    160     -15.2074      2.00000
    161     -15.2048      2.00000
    162     -15.1952      2.00000
    163     -15.1907      2.00000
    164     -15.1734      2.00000
    165     -15.1695      2.00000
    166     -15.1679      2.00000
    167     -15.1612      2.00000
    168     -15.1310      2.00000
    169     -15.1079      2.00000
    170     -15.0934      2.00000
    171     -15.0811      2.00000
    172     -15.0690      2.00000
    173     -15.0463      2.00000
    174     -15.0419      2.00000
    175     -15.0248      2.00000
    176     -15.0071      2.00000
    177     -14.9958      2.00000
    178     -14.9830      2.00000
    179     -14.9779      2.00000
    180     -14.9577      2.00000
    181     -14.9342      2.00000
    182     -14.9201      2.00000
    183     -14.9131      2.00000
    184     -14.8894      2.00000
    185     -14.8869      2.00000
    186     -14.8636      2.00000
    187     -14.8567      2.00000
    188     -14.8445      2.00000
    189     -14.8235      2.00000
    190     -14.8186      2.00000
    191     -14.7907      2.00000
    192     -14.7661      2.00000
    193     -14.7551      2.00000
    194     -14.7321      2.00000
    195     -14.7228      2.00000
    196     -14.5519      2.00000
    197     -14.5295      2.00000
    198     -14.4537      2.00000
    199      -6.4937      2.00000
    200      -5.4350      2.00000
    201      -5.3538      2.00000
    202      -5.2455      2.00000
    203      -5.0805      2.00000
    204      -5.0797      2.00000
    205      -4.9867      2.00000
    206      -4.9669      2.00000
    207      -4.9646      2.00000
    208      -4.9336      2.00000
    209      -4.8771      2.00000
    210      -4.7974      2.00000
    211      -4.7907      2.00000
    212      -4.7490      2.00000
    213      -4.7078      2.00000
    214      -4.6740      2.00000
    215      -4.6594      2.00000
    216      -4.5986      2.00000
    217      -4.5349      2.00000
    218      -3.6821      2.00000
    219      -3.4488      2.00000
    220      -3.3970      2.00000
    221      -3.2750      2.00000
    222      -3.2410      2.00000
    223      -3.1581      2.00000
    224      -3.1077      2.00000
    225      -3.0975      2.00000
    226      -3.0797      2.00000
    227      -3.0739      2.00000
    228      -3.0149      2.00000
    229      -2.9981      2.00000
    230      -2.9775      2.00000
    231      -2.9574      2.00000
    232      -2.9351      2.00000
    233      -2.9191      2.00000
    234      -2.9007      2.00000
    235      -2.8642      2.00000
    236      -2.8267      2.00000
    237      -2.8171      2.00000
    238      -2.7876      2.00000
    239      -2.7631      2.00000
    240      -2.7507      2.00000
    241      -2.7449      2.00000
    242      -2.7313      2.00000
    243      -2.7185      2.00000
    244      -2.7038      2.00000
    245      -2.6959      2.00000
    246      -2.6669      2.00000
    247      -2.6605      2.00000
    248      -2.6323      2.00000
    249      -2.6161      2.00000
    250      -2.5922      2.00000
    251      -2.5760      2.00000
    252      -2.5690      2.00000
    253      -2.5563      2.00000
    254      -2.5514      2.00000
    255      -2.5101      2.00000
    256      -2.4926      2.00000
    257      -2.4748      2.00000
    258      -2.4408      2.00000
    259      -2.4121      2.00000
    260      -2.3959      2.00000
    261      -2.3890      2.00000
    262      -2.3752      2.00000
    263      -2.3413      2.00000
    264      -2.3332      2.00000
    265      -2.3002      2.00000
    266      -2.2806      2.00000
    267      -2.2537      2.00000
    268      -2.2218      2.00000
    269      -2.2028      2.00000
    270      -2.1862      2.00000
    271      -2.1804      2.00000
    272      -2.1460      2.00000
    273      -2.1198      2.00000
    274      -2.0779      2.00000
    275      -2.0165      2.00000
    276      -1.9366      2.00000
    277      -1.6249      2.00000
    278      -1.5410      2.00000
    279      -1.2260      2.00000
    280      -1.1338      2.00000
    281      -1.0827      2.00000
    282      -1.0425      2.00000
    283      -0.9832      2.00000
    284      -0.9748      2.00000
    285      -0.9540      2.00000
    286      -0.8994      2.00000
    287      -0.8686      2.00000
    288      -0.8178      2.00000
    289      -0.8081      2.00000
    290      -0.7844      2.00000
    291      -0.7673      2.00000
    292      -0.7618      2.00000
    293      -0.7190      2.00000
    294      -0.7161      2.00000
    295      -0.6973      2.00000
    296      -0.6848      2.00000
    297      -0.6752      2.00000
    298      -0.6491      2.00000
    299      -0.6297      2.00000
    300      -0.6215      2.00000
    301      -0.6094      2.00000
    302      -0.5577      2.00000
    303      -0.5469      2.00000
    304      -0.5380      2.00000
    305      -0.5216      2.00000
    306      -0.4912      2.00000
    307      -0.4683      2.00000
    308      -0.4555      2.00000
    309      -0.4414      2.00000
    310      -0.4251      2.00000
    311      -0.3817      2.00000
    312      -0.3784      2.00000
    313      -0.3739      2.00000
    314      -0.3551      2.00000
    315      -0.3458      2.00000
    316      -0.3185      2.00000
    317      -0.3093      2.00000
    318      -0.2976      2.00000
    319      -0.2888      2.00000
    320      -0.2777      2.00000
    321      -0.2655      2.00000
    322      -0.2459      2.00000
    323      -0.2346      2.00000
    324      -0.2233      2.00000
    325      -0.2121      2.00000
    326      -0.2070      2.00000
    327      -0.1803      2.00000
    328      -0.1678      2.00000
    329      -0.1401      2.00000
    330      -0.1290      2.00000
    331      -0.1234      2.00000
    332      -0.1156      2.00000
    333      -0.0888      2.00000
    334      -0.0662      2.00000
    335      -0.0558      2.00000
    336      -0.0141      2.00000
    337       0.0071      2.00000
    338       0.0119      2.00000
    339       0.0288      2.00000
    340       0.0466      2.00000
    341       0.0744      2.00000
    342       0.0834      2.00000
    343       0.0885      2.00000
    344       0.1235      2.00000
    345       0.1575      2.00000
    346       0.1697      2.00000
    347       0.1987      2.00000
    348       0.2148      2.00000
    349       0.2230      2.00000
    350       0.2452      2.00000
    351       0.2517      2.00000
    352       0.2798      2.00000
    353       0.3046      2.00000
    354       0.3364      2.00000
    355       0.3497      2.00000
    356       0.3842      2.00000
    357       0.4079      2.00000
    358       0.4245      2.00000
    359       0.4540      2.00000
    360       0.4775      2.00000
    361       0.4931      2.00000
    362       0.5263      2.00000
    363       0.5512      2.00000
    364       0.5556      2.00000
    365       0.6515      2.00000
    366       0.6598      2.00000
    367       0.6801      2.00000
    368       0.7076      2.00000
    369       0.7235      2.00000
    370       0.8168      2.00000
    371       0.8419      2.00000
    372       0.8662      2.00000
    373       0.9125      2.00000
    374       0.9230      2.00000
    375       0.9562      2.00000
    376       0.9995      2.00000
    377       1.0193      2.00000
    378       1.0447      2.00000
    379       1.0480      2.00000
    380       1.0783      2.00000
    381       1.0891      2.00000
    382       1.1041      2.00000
    383       1.1480      2.00000
    384       1.1738      2.00000
    385       1.1979      2.00000
    386       1.2110      2.00000
    387       1.2255      2.00000
    388       1.2437      2.00000
    389       1.2497      2.00000
    390       1.2585      2.00000
    391       1.2723      2.00000
    392       1.2839      2.00000
    393       1.2955      2.00000
    394       1.3281      2.00000
    395       1.3413      2.00000
    396       1.3472      2.00000
    397       1.3727      2.00000
    398       1.3953      2.00000
    399       1.3957      2.00000
    400       1.4072      2.00000
    401       1.4181      2.00000
    402       1.4315      2.00000
    403       1.4339      2.00000
    404       1.4653      2.00000
    405       1.4723      2.00000
    406       1.4804      2.00000
    407       1.5100      2.00000
    408       1.5146      2.00000
    409       1.5236      2.00000
    410       1.5344      2.00000
    411       1.5569      2.00000
    412       1.5733      2.00000
    413       1.5977      2.00000
    414       1.6094      2.00000
    415       1.6155      2.00000
    416       1.6248      2.00000
    417       1.6465      2.00000
    418       1.6635      2.00000
    419       1.6928      2.00000
    420       1.7014      2.00000
    421       1.7136      2.00000
    422       1.7363      2.00000
    423       1.7666      2.00000
    424       1.7815      2.00000
    425       1.8049      2.00000
    426       1.8199      2.00000
    427       1.8387      2.00000
    428       1.8735      2.00000
    429       1.9347      2.00000
    430       1.9684      2.00000
    431       1.9918      2.00000
    432       2.0454      2.00000
    433       7.2115      0.00000
    434       7.9299      0.00000
    435       7.9924      0.00000
    436       8.0627      0.00000
    437       8.1030      0.00000
    438       8.1367      0.00000
    439       8.2707      0.00000
    440       8.3357      0.00000
    441       8.3978      0.00000
    442       8.4708      0.00000
    443       8.4924      0.00000
    444       8.5160      0.00000
    445       8.5663      0.00000
    446       8.6016      0.00000
    447       8.6071      0.00000
    448       8.6315      0.00000
    449       8.6643      0.00000
    450       8.6929      0.00000
    451       8.7116      0.00000
    452       8.7415      0.00000
    453       8.7633      0.00000
    454       8.8038      0.00000
    455       8.8239      0.00000
    456       8.8473      0.00000
    457       8.8552      0.00000
    458       8.8802      0.00000
    459       8.8974      0.00000
    460       8.9456      0.00000
    461       8.9611      0.00000
    462       8.9768      0.00000
    463       8.9970      0.00000
    464       9.0165      0.00000
    465       9.0309      0.00000
    466       9.0458      0.00000
    467       9.0545      0.00000
    468       9.0932      0.00000
    469       9.1084      0.00000
    470       9.1380      0.00000
    471       9.1463      0.00000
    472       9.1608      0.00000
    473       9.1884      0.00000
    474       9.1944      0.00000
    475       9.2173      0.00000
    476       9.2246      0.00000
    477       9.2322      0.00000
    478       9.2401      0.00000
    479       9.2509      0.00000
    480       9.2654      0.00000
    481       9.2958      0.00000
    482       9.3034      0.00000
    483       9.3319      0.00000
    484       9.3446      0.00000
    485       9.3605      0.00000
    486       9.3664      0.00000
    487       9.3700      0.00000
    488       9.3935      0.00000
    489       9.4022      0.00000
    490       9.4100      0.00000
    491       9.4255      0.00000
    492       9.4331      0.00000
    493       9.4668      0.00000
    494       9.4751      0.00000
    495       9.4988      0.00000
    496       9.5220      0.00000
    497       9.5403      0.00000
    498       9.5451      0.00000
    499       9.5685      0.00000
    500       9.5745      0.00000
    501       9.5861      0.00000
    502       9.5978      0.00000
    503       9.6001      0.00000
    504       9.6146      0.00000
    505       9.6289      0.00000
    506       9.6491      0.00000
    507       9.6539      0.00000
    508       9.6665      0.00000
    509       9.6866      0.00000
    510       9.7002      0.00000
    511       9.7053      0.00000
    512       9.7160      0.00000
    513       9.7235      0.00000
    514       9.7422      0.00000
    515       9.7590      0.00000
    516       9.7817      0.00000
    517       9.8018      0.00000
    518       9.8099      0.00000
    519       9.8273      0.00000
    520       9.8513      0.00000
    521       9.8614      0.00000
    522       9.8728      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.16504-16759.47308-15823.64531     8.85888    -3.13945   -53.28772
  Hartree  5565.32174  5662.03919  6098.54124     5.80595     4.13808   -25.46415
  E(xc)   -4054.07258 -4053.38022 -4049.02522     0.14220    -0.24959    -0.11639
  Local   -1895.23517 -2166.95118 -3466.67392   -10.49804    -8.16583    72.93541
  n-local -2183.64691 -2183.07351 -2200.07234     0.39028     0.99232    -0.75714
  augment  1164.21831  1163.42421  1164.52752    -0.35153     0.29539     0.49901
  Kinetic 15141.17299 15123.56690 15063.62245    -7.38443     4.99961     6.00269
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50318   -49.94421   -48.82209    -3.03670    -1.12945    -0.18829
  in kB     -47.42995   -48.83910   -47.74181    -2.96951    -1.10446    -0.18412
  external pressure =      -48.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.370E+01 0.101E+03   -.113E+03 0.595E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.123E-03 -.365E-03 -.175E-03
   0.971E+02 0.452E+01 0.982E+02   -.117E+03 0.347E+01 -.125E+03   0.201E+02 -.798E+01 0.265E+02   0.228E-04 -.673E-04 -.558E-04
   0.107E+03 0.844E+01 0.907E+02   -.125E+03 0.171E+01 -.116E+03   0.178E+02 -.101E+02 0.256E+02   -.380E-03 -.185E-03 -.288E-03
   -.886E+02 0.435E+01 -.978E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   -.195E-03 -.396E-03 0.155E-03
   -.113E+03 0.393E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.905E+01 -.274E+02   0.247E-03 -.434E-04 -.589E-03
   -.898E+02 -.124E+01 -.994E+02   0.107E+03 -.932E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   -.111E-03 -.349E-03 0.233E-03
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.890E+00 0.199E+02 0.265E+02   0.285E-03 0.547E-04 -.247E-03
   -.549E+02 0.760E+02 0.994E+02   0.585E+02 -.966E+02 -.127E+03   -.364E+01 0.206E+02 0.271E+02   0.114E-03 0.789E-04 -.308E-04
   -.635E+02 0.898E+02 0.846E+02   0.639E+02 -.110E+03 -.110E+03   -.363E+00 0.202E+02 0.249E+02   0.465E-03 -.353E-04 -.213E-03
   0.400E+02 -.737E+02 -.100E+03   -.389E+02 0.933E+02 0.127E+03   -.115E+01 -.196E+02 -.266E+02   0.269E-03 -.643E-04 0.156E-03
   0.678E+02 -.887E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.292E+01 -.206E+02 -.275E+02   -.503E-04 0.985E-04 -.527E-03
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.466E+00 -.197E+02 -.275E+02   0.252E-03 -.848E-04 0.232E-03
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.983E+01 0.269E+02   -.293E-03 0.120E-03 -.232E-03
   -.356E+02 -.834E+02 0.988E+02   0.523E+02 0.925E+02 -.127E+03   -.167E+02 -.914E+01 0.279E+02   -.263E-03 0.334E-03 0.235E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.846E+01 0.264E+02   -.218E-03 0.853E-04 -.286E-03
   0.407E+02 0.690E+02 -.104E+03   -.577E+02 -.765E+02 0.132E+03   0.170E+02 0.751E+01 -.272E+02   -.294E-03 0.310E-03 0.254E-03
   0.556E+02 0.698E+02 -.102E+03   -.737E+02 -.769E+02 0.130E+03   0.182E+02 0.711E+01 -.286E+02   -.277E-03 0.873E-03 0.469E-03
   0.413E+02 0.763E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.867E+01 -.279E+02   -.214E-03 0.373E-03 0.284E-03
   -.913E+02 -.523E+01 0.101E+03   0.109E+03 -.401E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.250E-03 -.377E-03 -.433E-03
   -.100E+03 -.736E+00 0.982E+02   0.116E+03 -.879E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   -.179E-03 -.131E-03 -.546E-03
   -.912E+02 -.736E+00 0.104E+03   0.108E+03 -.890E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.210E-03 -.364E-03 0.120E-02
   0.856E+02 0.878E+00 -.102E+03   -.102E+03 0.965E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.252E-03 -.288E-03 -.467E-03
   0.891E+02 0.192E+01 -.913E+02   -.104E+03 0.875E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.732E-04 -.289E-03 -.458E-03
   0.847E+02 0.615E+01 -.100E+03   -.101E+03 0.371E+01 0.129E+03   0.163E+02 -.987E+01 -.281E+02   0.610E-04 -.417E-03 0.920E-03
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.983E+02 -.127E+03   0.466E-01 -.199E+02 0.272E+02   0.248E-03 -.162E-03 -.322E-03
   0.578E+02 -.820E+02 0.995E+02   -.578E+02 0.102E+03 -.128E+03   -.242E-01 -.196E+02 0.283E+02   0.205E-03 -.130E-03 -.709E-03
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.138E+00 -.196E+02 0.266E+02   0.370E-03 0.507E-04 0.113E-02
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.140E+01 0.194E+02 -.272E+02   0.258E-03 -.161E-03 -.373E-03
   -.495E+02 0.809E+02 -.846E+02   0.464E+02 -.100E+03 0.110E+03   0.310E+01 0.195E+02 -.255E+02   0.355E-03 -.172E-03 -.192E-03
   -.503E+02 0.768E+02 -.990E+02   0.496E+02 -.968E+02 0.127E+03   0.606E+00 0.200E+02 -.281E+02   0.216E-03 0.371E-04 0.107E-02
   0.431E+02 0.842E+02 0.100E+03   -.601E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.164E-03 0.347E-03 -.423E-03
   0.520E+02 0.611E+02 0.108E+03   -.673E+02 -.707E+02 -.134E+03   0.153E+02 0.956E+01 0.261E+02   0.174E-03 0.934E-03 -.387E-03
   0.464E+02 0.811E+02 0.995E+02   -.637E+02 -.914E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   -.333E-03 0.138E-03 0.117E-02
   -.448E+02 -.765E+02 -.100E+03   0.625E+02 0.858E+02 0.127E+03   -.176E+02 -.933E+01 -.269E+02   -.922E-04 0.359E-03 -.489E-03
   -.497E+02 -.795E+02 -.104E+03   0.678E+02 0.886E+02 0.130E+03   -.182E+02 -.917E+01 -.254E+02   -.620E-04 0.219E-03 -.322E-03
   -.411E+02 -.843E+02 -.975E+02   0.586E+02 0.955E+02 0.125E+03   -.175E+02 -.112E+02 -.276E+02   -.250E-03 0.453E-03 0.901E-03
   -.647E+02 -.236E+02 -.162E+01   0.905E+02 0.428E+02 0.201E+01   -.258E+02 -.192E+02 -.389E+00   -.928E-04 0.500E-04 -.610E-03
   -.734E+02 -.266E+02 -.113E+02   0.993E+02 0.457E+02 0.128E+02   -.259E+02 -.191E+02 -.149E+01   0.950E-04 -.633E-04 -.420E-04
   -.638E+02 -.251E+02 0.114E-01   0.898E+02 0.441E+02 0.450E+00   -.260E+02 -.190E+02 -.454E+00   -.183E-04 -.368E-04 0.743E-03
   0.615E+02 0.242E+02 0.247E+01   -.873E+02 -.431E+02 -.300E+01   0.258E+02 0.189E+02 0.532E+00   -.404E-04 -.249E-05 -.139E-03
   0.751E+02 0.198E+02 0.253E+00   -.988E+02 -.415E+02 -.646E+00   0.237E+02 0.216E+02 0.389E+00   0.271E-03 -.224E-03 -.880E-03
   0.646E+02 0.228E+02 0.375E+01   -.904E+02 -.419E+02 -.380E+01   0.257E+02 0.191E+02 0.425E-01   -.336E-04 -.114E-04 0.871E-03
   0.524E+02 -.412E+02 -.158E+01   -.819E+02 0.539E+02 0.176E+01   0.295E+02 -.127E+02 -.180E+00   0.101E-04 -.150E-03 -.664E-03
   0.530E+02 -.365E+02 -.648E+01   -.824E+02 0.503E+02 0.625E+01   0.294E+02 -.138E+02 0.230E+00   0.480E-04 -.412E-03 -.351E-04
   0.506E+02 -.507E+02 0.294E+01   -.799E+02 0.636E+02 -.241E+01   0.293E+02 -.129E+02 -.531E+00   -.114E-03 0.485E-04 0.576E-03
   -.523E+02 0.467E+02 0.203E+01   0.815E+02 -.594E+02 -.240E+01   -.293E+02 0.127E+02 0.370E+00   -.140E-03 -.106E-04 -.163E-03
   -.601E+02 0.193E+02 0.436E+01   0.909E+02 -.306E+02 -.478E+01   -.307E+02 0.113E+02 0.422E+00   0.420E-03 0.139E-03 -.674E-03
   -.522E+02 0.424E+02 0.327E+01   0.816E+02 -.553E+02 -.331E+01   -.294E+02 0.128E+02 0.312E-01   0.408E-04 -.678E-04 0.957E-03
   0.115E+02 0.664E+02 0.440E+01   -.771E+01 -.982E+02 -.478E+01   -.375E+01 0.318E+02 0.378E+00   0.496E-04 -.127E-03 -.635E-03
   0.103E+02 0.700E+02 0.302E+01   -.571E+01 -.102E+03 -.372E+01   -.461E+01 0.317E+02 0.699E+00   -.150E-04 0.115E-03 -.159E-04
   0.941E+01 0.708E+02 0.109E+02   -.562E+01 -.103E+03 -.115E+02   -.379E+01 0.320E+02 0.536E+00   -.525E-04 -.187E-03 0.571E-03
   -.917E+01 -.697E+02 -.792E+01   0.572E+01 0.102E+03 0.872E+01   0.345E+01 -.321E+02 -.806E+00   0.590E-04 -.141E-03 -.107E-03
   0.134E+02 -.570E+02 -.497E+01   -.207E+02 0.883E+02 0.518E+01   0.735E+01 -.313E+02 -.220E+00   0.184E-03 -.651E-04 -.853E-03
   -.110E+02 -.659E+02 -.262E+01   0.721E+01 0.977E+02 0.329E+01   0.374E+01 -.318E+02 -.665E+00   0.361E-04 -.316E-04 0.918E-03
   -.860E+02 0.133E+02 0.577E+01   0.114E+03 0.151E+01 -.680E+01   -.285E+02 -.148E+02 0.103E+01   0.103E-03 -.401E-03 -.674E-03
   -.835E+02 0.663E+01 0.186E+02   0.111E+03 0.895E+01 -.220E+02   -.280E+02 -.156E+02 0.333E+01   0.213E-03 -.284E-03 0.294E-03
   -.872E+02 0.174E+02 0.518E+01   0.116E+03 -.239E+01 -.578E+01   -.285E+02 -.150E+02 0.591E+00   0.792E-04 -.406E-03 0.439E-03
   0.861E+02 -.135E+02 -.420E+01   -.115E+03 -.123E+01 0.405E+01   0.286E+02 0.147E+02 0.146E+00   0.177E-04 -.544E-03 -.107E-03
   0.657E+02 0.104E+02 -.199E+02   -.919E+02 -.270E+02 0.220E+02   0.262E+02 0.167E+02 -.210E+01   0.152E-03 -.322E-03 -.744E-03
   0.852E+02 -.121E+02 0.298E+01   -.114E+03 -.272E+01 -.310E+01   0.285E+02 0.148E+02 0.120E+00   0.806E-04 -.424E-03 0.957E-03
   0.319E+02 -.809E+02 0.542E+01   -.589E+02 0.981E+02 -.643E+01   0.270E+02 -.172E+02 0.102E+01   0.208E-03 0.253E-03 -.654E-03
   0.310E+02 -.776E+02 0.596E+01   -.582E+02 0.947E+02 -.855E+01   0.272E+02 -.171E+02 0.260E+01   0.416E-03 0.463E-04 0.270E-03
   0.321E+02 -.870E+02 0.513E+01   -.594E+02 0.104E+03 -.571E+01   0.273E+02 -.175E+02 0.585E+00   0.168E-03 0.167E-03 0.539E-03
   -.333E+02 0.827E+02 -.242E+01   0.604E+02 -.100E+03 0.201E+01   -.271E+02 0.175E+02 0.413E+00   0.123E-03 0.302E-03 -.727E-04
   -.553E+02 0.519E+02 -.213E+01   0.834E+02 -.654E+02 0.302E+01   -.281E+02 0.135E+02 -.894E+00   0.401E-04 0.184E-03 -.865E-03
   -.320E+02 0.799E+02 0.137E+01   0.591E+02 -.971E+02 -.133E+01   -.271E+02 0.172E+02 -.386E-01   0.106E-03 0.242E-03 0.900E-03
   0.550E+02 0.674E+02 -.241E+01   -.564E+02 -.994E+02 0.244E+01   0.140E+01 0.320E+02 -.311E-01   -.370E-03 0.956E-05 -.629E-03
   0.655E+02 0.695E+02 -.102E+02   -.681E+02 -.102E+03 0.106E+02   0.259E+01 0.322E+02 -.378E+00   -.347E-03 -.236E-03 -.386E-04
   0.546E+02 0.640E+02 -.715E+01   -.559E+02 -.960E+02 0.883E+01   0.133E+01 0.320E+02 -.167E+01   -.241E-03 -.228E-04 0.708E-03
   -.516E+02 -.671E+02 0.971E+01   0.530E+02 0.990E+02 -.118E+02   -.134E+01 -.320E+02 0.211E+01   -.412E-03 0.542E-04 -.217E-03
   -.419E+02 -.672E+02 0.208E+02   0.421E+02 0.990E+02 -.254E+02   -.208E+00 -.319E+02 0.452E+01   -.805E-04 0.406E-03 -.111E-02
   -.546E+02 -.687E+02 0.990E+01   0.560E+02 0.101E+03 -.110E+02   -.142E+01 -.321E+02 0.112E+01   -.303E-03 0.378E-04 0.854E-03
   -.110E+00 0.219E+00 0.311E+02   0.300E+00 0.227E+00 -.640E+02   -.192E+00 -.448E+00 0.329E+02   -.616E-04 -.371E-04 -.819E-03
   -.591E+01 -.926E+01 0.190E+02   0.937E+01 0.171E+02 -.511E+02   -.345E+01 -.785E+01 0.321E+02   -.366E-03 -.765E-03 0.375E-02
   0.217E+01 0.310E+01 0.515E+02   -.204E+01 -.253E+01 -.843E+02   -.123E+00 -.564E+00 0.328E+02   -.719E-04 0.735E-04 0.316E-03
   -.548E+00 -.494E+00 0.284E+02   0.111E+01 0.164E+01 -.612E+02   -.566E+00 -.115E+01 0.328E+02   -.626E-04 -.319E-05 -.386E-04
   0.401E+02 0.912E+02 -.710E+00   -.514E+02 -.123E+03 -.193E+02   0.114E+02 0.313E+02 0.200E+02   -.760E-04 0.106E-03 0.347E-02
   0.326E+00 0.881E-01 0.351E+02   -.262E+00 0.350E+00 -.680E+02   -.651E-01 -.439E+00 0.329E+02   -.853E-04 -.256E-04 0.652E-03
   0.106E+03 0.459E+02 0.448E+01   -.104E+03 -.467E+02 -.438E+01   -.190E+01 0.817E+00 -.101E+00   -.390E-03 0.385E-03 -.911E-03
   0.993E+02 0.343E+02 -.223E+02   -.974E+02 -.352E+02 0.213E+02   -.190E+01 0.921E+00 0.108E+01   -.337E-03 0.588E-03 0.117E-03
   0.115E+03 0.519E+02 0.210E+02   -.113E+03 -.527E+02 -.201E+02   -.186E+01 0.764E+00 -.882E+00   -.509E-03 0.215E-03 0.906E-03
   -.108E+03 -.484E+02 -.438E+01   0.106E+03 0.492E+02 0.391E+01   0.199E+01 -.755E+00 0.463E+00   -.402E-03 0.252E-03 -.301E-03
   -.117E+03 -.754E+02 -.100E+02   0.114E+03 0.743E+02 0.999E+01   0.294E+01 0.114E+01 0.256E-01   -.428E-03 0.172E-03 -.122E-02
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.784E+00 -.561E+00   -.423E-03 0.259E-03 0.162E-02
   -.966E+02 0.693E+02 0.524E+01   0.963E+02 -.672E+02 -.519E+01   0.344E+00 -.208E+01 -.436E-01   -.411E-04 -.486E-03 -.989E-03
   -.935E+02 0.642E+02 -.178E+02   0.933E+02 -.625E+02 0.167E+02   0.202E+00 -.178E+01 0.106E+01   -.846E-04 -.344E-03 0.124E-03
   -.985E+02 0.795E+02 0.287E+02   0.984E+02 -.774E+02 -.279E+02   0.118E+00 -.206E+01 -.804E+00   0.505E-04 -.318E-03 0.980E-03
   0.909E+02 -.711E+02 -.130E+01   -.907E+02 0.690E+02 0.111E+01   -.286E+00 0.212E+01 0.188E+00   -.189E-04 -.472E-03 -.314E-03
   0.109E+03 -.366E+02 -.619E+01   -.107E+03 0.347E+02 0.637E+01   -.233E+01 0.182E+01 -.183E+00   -.335E-05 -.363E-03 -.125E-02
   0.953E+02 -.698E+02 0.133E+02   -.950E+02 0.677E+02 -.128E+02   -.314E+00 0.212E+01 -.525E+00   0.241E-04 -.473E-03 0.162E-02
   -.114E+02 -.118E+03 0.630E+01   0.972E+01 0.117E+03 -.618E+01   0.163E+01 0.135E+01 -.122E+00   0.425E-03 0.116E-03 -.925E-03
   -.882E+01 -.115E+03 -.168E+02   0.739E+01 0.114E+03 0.161E+02   0.142E+01 0.144E+01 0.678E+00   0.426E-03 0.606E-04 0.169E-03
   -.760E+01 -.121E+03 0.354E+02   0.596E+01 0.119E+03 -.344E+02   0.164E+01 0.122E+01 -.101E+01   0.287E-03 0.149E-03 0.975E-03
   0.136E+02 0.112E+03 -.507E+01   -.120E+02 -.111E+03 0.466E+01   -.166E+01 -.129E+01 0.408E+00   0.393E-03 0.257E-03 -.229E-03
   -.487E+02 0.107E+03 -.717E+01   0.475E+02 -.105E+03 0.706E+01   0.116E+01 -.272E+01 0.109E+00   0.254E-03 0.232E-03 -.123E-02
   0.115E+02 0.117E+03 0.128E+02   -.991E+01 -.116E+03 -.123E+02   -.163E+01 -.130E+01 -.473E+00   0.299E-03 0.221E-03 0.152E-02
   0.551E+01 0.637E+01 -.702E+02   -.531E+01 -.627E+01 0.697E+02   -.205E+00 -.101E+00 0.494E+00   -.407E-04 -.867E-04 0.502E-03
   -.988E+01 -.100E+02 -.302E+02   0.955E+01 0.975E+01 0.312E+02   0.333E+00 0.271E+00 -.979E+00   0.495E-04 -.109E-03 -.569E-03
   0.267E+01 -.947E-01 -.451E+02   -.260E+01 0.868E-01 0.455E+02   -.662E-01 0.244E-02 -.415E+00   0.371E-04 0.379E-04 0.295E-03
   0.215E+00 0.124E+02 0.364E+02   -.911E-01 -.122E+02 -.372E+02   -.121E+00 -.271E+00 0.791E+00   0.556E-04 0.131E-03 0.531E-03
   0.221E+01 -.669E+01 0.667E+02   -.256E+01 0.678E+01 -.657E+02   0.346E+00 -.904E-01 -.931E+00   0.858E-04 0.421E-04 -.682E-03
   -.149E+01 -.478E+00 0.587E+02   0.147E+01 0.484E+00 -.585E+02   0.140E-01 -.689E-02 -.146E+00   0.654E-04 0.790E-04 0.245E-03
   0.422E+01 -.181E-01 -.602E+02   -.410E+01 -.274E-02 0.600E+02   -.122E+00 0.163E-01 0.184E+00   0.587E-04 0.958E-04 -.119E-02
   0.102E+02 -.171E+02 -.648E+02   -.104E+02 0.169E+02 0.640E+02   0.234E+00 0.231E+00 0.775E+00   0.140E-03 -.548E-04 -.103E-02
   0.408E+01 -.229E+01 -.375E+02   -.403E+01 0.227E+01 0.383E+02   -.463E-01 0.149E-01 -.846E+00   0.150E-03 0.241E-04 0.216E-02
   -.432E+01 0.415E+01 0.444E+02   0.429E+01 -.410E+01 -.448E+02   0.287E-01 -.521E-01 0.443E+00   0.505E-04 -.492E-04 -.120E-02
   -.636E+01 0.225E+02 0.294E+02   0.649E+01 -.224E+02 -.304E+02   -.133E+00 -.945E-01 0.972E+00   0.226E-05 -.268E-03 -.119E-02
   -.487E+01 -.233E+01 0.707E+02   0.472E+01 0.234E+01 -.702E+02   0.143E+00 -.818E-02 -.539E+00   0.235E-04 -.102E-05 0.222E-02
   0.103E+02 0.413E+02 0.217E+01   -.114E+02 -.406E+02 -.200E+01   0.102E+01 -.743E+00 -.174E+00   0.610E-04 -.681E-03 -.600E-03
   0.119E+02 0.382E+02 0.507E+01   -.130E+02 -.375E+02 -.509E+01   0.103E+01 -.638E+00 0.247E-01   0.115E-03 -.652E-03 0.121E-03
   0.861E+01 0.457E+02 0.272E+01   -.959E+01 -.449E+02 -.225E+01   0.977E+00 -.780E+00 -.475E+00   -.146E-04 -.446E-03 0.596E-03
   -.712E+01 -.429E+02 -.797E+00   0.809E+01 0.420E+02 0.605E+00   -.979E+00 0.827E+00 0.192E+00   0.436E-04 -.640E-03 -.172E-03
   -.184E+02 -.300E+02 -.673E+01   0.203E+02 0.289E+02 0.658E+01   -.185E+01 0.103E+01 0.149E+00   0.961E-04 -.331E-03 -.739E-03
   -.993E+01 -.407E+02 0.331E+01   0.110E+02 0.399E+02 -.290E+01   -.102E+01 0.794E+00 -.414E+00   -.242E-05 -.588E-03 0.836E-03
   -.411E+02 -.129E+02 0.188E+01   0.410E+02 0.117E+02 -.176E+01   0.158E+00 0.126E+01 -.122E+00   0.516E-03 0.399E-03 -.609E-03
   -.427E+02 -.162E+02 0.158E+01   0.424E+02 0.149E+02 -.207E+01   0.249E+00 0.131E+01 0.487E+00   0.473E-03 0.395E-03 0.406E-04
   -.443E+02 -.131E+02 0.898E+00   0.440E+02 0.121E+02 -.238E+00   0.287E+00 0.108E+01 -.659E+00   0.450E-03 0.906E-04 0.574E-03
   0.401E+02 0.135E+02 0.391E-01   -.399E+02 -.123E+02 0.161E-02   -.234E+00 -.125E+01 -.381E-01   0.526E-03 0.263E-03 -.198E-03
   0.466E+02 -.279E+01 -.196E+01   -.466E+02 0.489E+01 0.205E+01   0.293E-01 -.211E+01 -.930E-01   0.434E-03 0.302E-04 -.792E-03
   0.409E+02 0.126E+02 0.293E+01   -.407E+02 -.113E+02 -.259E+01   -.180E+00 -.134E+01 -.348E+00   0.506E-03 0.142E-03 0.870E-03
   0.313E+02 -.283E+02 0.261E+00   -.302E+02 0.288E+02 -.946E-01   -.112E+01 -.527E+00 -.168E+00   -.646E-03 0.303E-03 -.618E-03
   0.324E+02 -.289E+02 -.727E+01   -.316E+02 0.292E+02 0.696E+01   -.781E+00 -.288E+00 0.307E+00   -.611E-03 0.281E-03 -.456E-04
   0.306E+02 -.358E+02 0.401E+01   -.294E+02 0.363E+02 -.333E+01   -.114E+01 -.472E+00 -.682E+00   -.319E-03 0.385E-03 0.519E-03
   -.300E+02 0.280E+02 0.122E+01   0.288E+02 -.285E+02 -.139E+01   0.123E+01 0.572E+00 0.169E+00   -.567E-03 0.310E-03 -.208E-03
   -.175E+02 0.121E+02 0.943E+01   0.173E+02 -.125E+02 -.743E+01   0.227E+00 0.459E+00 -.199E+01   -.369E-03 0.398E-03 -.908E-03
   -.319E+02 0.286E+02 0.345E+01   0.307E+02 -.290E+02 -.302E+01   0.120E+01 0.438E+00 -.434E+00   -.468E-03 0.370E-03 0.883E-03
   0.105E+01 0.201E+01 -.744E+02   -.119E+01 -.225E+01 0.823E+02   0.138E+00 0.246E+00 -.785E+01   -.142E-04 -.514E-05 -.333E-04
   0.271E+00 -.372E+01 -.774E+02   0.219E+00 0.546E+01 0.853E+02   -.498E+00 -.176E+01 -.789E+01   -.420E-04 -.555E-04 -.140E-03
   0.548E-01 0.636E+00 -.750E+02   -.658E-01 -.731E+00 0.828E+02   0.882E-02 0.898E-01 -.785E+01   -.107E-04 -.274E-05 0.572E-04
   0.362E+00 0.882E+00 -.751E+02   -.411E+00 -.980E+00 0.830E+02   0.477E-01 0.952E-01 -.785E+01   -.460E-05 -.237E-05 -.978E-04
   -.821E+01 -.139E+02 0.292E+02   0.990E+01 0.184E+02 -.323E+02   -.167E+01 -.438E+01 0.311E+01   0.144E-04 0.951E-04 -.287E-04
   0.409E+00 0.151E+01 -.733E+02   -.445E+00 -.169E+01 0.811E+02   0.363E-01 0.181E+00 -.783E+01   -.134E-04 0.513E-05 0.224E-03
   0.595E+01 0.135E+02 -.740E+02   -.674E+01 -.153E+02 0.817E+02   0.832E+00 0.183E+01 -.765E+01   -.255E-05 0.520E-05 -.242E-03
 -----------------------------------------------------------------------------------------------
   -.544E+01 -.143E+02 -.138E+03   -.795E-12 -.409E-13 -.412E-12   0.544E+01 0.143E+02 0.138E+03   -.453E-03 -.162E-02 0.769E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83971      0.70342      0.43105        -0.003573     -0.002847      0.000277
      2.73237      0.63217      7.38298         0.009598      0.006351     -0.004743
      2.84075      0.68075     14.24961        -0.005789     -0.000278     -0.001484
      1.89788      7.53247      6.37833        -0.001618     -0.003418      0.000803
      2.08531      7.57142     13.26084         0.009425      0.005440     -0.005240
      1.90201      7.55370     20.20888         0.002642     -0.003256      0.000046
      7.56877      2.12484      0.44570        -0.001041     -0.002171      0.000459
      7.66692      2.09043      7.39699        -0.009259     -0.000086     -0.006149
      7.48712      2.13172     14.28125         0.005490      0.000817      0.002352
     -2.68806      6.12528      6.36184        -0.008450     -0.001656      0.002403
     -2.88610      6.22001     13.22682        -0.010869     -0.002423     -0.005634
     -2.72352      6.14101     20.19427        -0.004489     -0.002123     -0.000645
      3.94910      5.45532      0.41906        -0.002164     -0.006154     -0.002702
      3.93641      5.36455      7.32335        -0.002133      0.005243      0.000494
      3.92166      5.33875     14.19508        -0.003452     -0.009764     -0.006988
      0.83416      2.93275      6.41642        -0.001870     -0.001690     -0.003424
      0.79290      2.82157     13.37455         0.017704      0.051762      0.018691
      0.83646      2.90275     20.22949        -0.001323      0.002926      0.002204
      1.92526      7.61140      3.88261        -0.002945     -0.004733     -0.000176
      1.94833      7.55173     10.77491        -0.002771     -0.000699     -0.003215
      1.91770      7.58669     17.70707        -0.005462     -0.002599     -0.001086
      2.93102      0.73342      2.93309        -0.000233     -0.003278      0.000171
      3.01200      0.71769      9.87613        -0.004093     -0.002172     -0.002639
      2.90684      0.68019     16.75134         0.002139     -0.002804     -0.002071
     -2.71652      6.15623      3.86088        -0.005111     -0.001940      0.002099
     -2.74979      6.16882     10.74353        -0.001786     -0.001582     -0.002643
     -2.73663      6.14999     17.69153         0.000225     -0.000910     -0.001115
      7.46224      2.16536      2.94449        -0.003975     -0.002055      0.000320
      7.35498      2.17675      9.87507         0.007871     -0.008886     -0.003617
      7.45181      2.15486     16.77989        -0.005545     -0.004801      0.002222
      0.82861      2.73511      3.91832        -0.002039     -0.001408     -0.003007
      0.76028      2.43560     10.93297         0.002263     -0.001806      0.022579
      0.81753      2.79940     17.73175        -0.001329     -0.007307      0.002201
      3.96609      5.43777      2.92069        -0.001830      0.000854     -0.002805
      3.96663      5.39363      9.83381        -0.000709     -0.010329     -0.000977
      3.95059      5.47145     16.70613         0.002774      0.013653     -0.007101
     -0.83577      4.03818      1.70037        -0.002005     -0.001392      0.001202
     -0.83114      4.01523      8.69390         0.004590     -0.007288     -0.001599
     -0.86861      4.02712     15.51989        -0.003265     -0.000309      0.009130
      5.63236      4.26060      5.10029        -0.002578     -0.004025      0.000635
      5.67219      4.19060     11.99524         0.008838     -0.010502     -0.004393
      5.61854      4.25533     18.93666        -0.002655     -0.001715     -0.004312
      1.71800      5.53812      1.68102        -0.002941     -0.002375     -0.001630
      1.71710      5.55014      8.59762        -0.003286     -0.008704     -0.000628
      1.70598      5.50435     15.47707         0.000963     -0.000168     -0.000510
      3.06515      2.74608      5.14606        -0.001766     -0.000472     -0.002275
      3.03606      2.64319     12.08004         0.006180      0.009149      0.004014
      3.06672      2.74918     18.95281        -0.001414     -0.003911      0.000341
     -0.85119      7.00705      1.65652        -0.002686     -0.004447     -0.001053
     -0.81991      6.99816      8.56273        -0.004166     -0.002973     -0.002521
     -0.86407      6.96618     15.45644        -0.005845     -0.003597     -0.006747
      5.66854      1.29976      5.17195        -0.003045     -0.005902     -0.001053
      5.66306      1.24296     12.06749        -0.001654     -0.001400     -0.001526
      5.64413      1.28209     18.97306        -0.001585     -0.003285      0.002618
      5.03770      1.04535      1.61846        -0.002177     -0.003642     -0.002440
      5.00717      1.05848      8.42848         0.004442     -0.005856      0.007695
      5.02740      1.00726     15.44791        -0.001486     -0.005461     -0.008055
     -0.24683      7.26771      5.12008        -0.002549     -0.005147      0.001059
     -0.13064      7.17579     12.12534         0.002010     -0.001774      0.005931
     -0.24449      7.24332     18.94289        -0.001841     -0.002961      0.004657
      6.15763      3.84867      1.62901        -0.002190     -0.002282     -0.000580
      6.16337      3.83927      8.46834         0.001358     -0.002473      0.006598
      6.12534      3.85367     15.48589        -0.001670     -0.002885      0.000901
     -1.35757      4.42844      5.09498        -0.003704     -0.000180      0.002600
     -1.37312      4.54712     12.07265         0.002783      0.002916     -0.000855
     -1.37208      4.44144     18.93541        -0.002141     -0.002092     -0.000460
      3.16232      3.41710      1.66967        -0.001634     -0.002652      0.002132
      3.09054      3.38175      8.62516         0.004085     -0.004885     -0.008664
      3.15046      3.38255     15.54534         0.004045      0.001057      0.011313
      1.61844      4.86358      5.04213        -0.001798     -0.001258     -0.002880
      1.55657      4.69928     11.88154         0.011360      0.013236     -0.022061
      1.62985      4.87480     18.90197         0.000235     -0.002553     -0.005817
      0.01072      0.01109      1.90534        -0.002050     -0.001900      0.000045
      4.73285      8.20686      8.79059         0.009320      0.014567     -0.004293
      4.76914      8.27778     15.74056         0.001309      0.002052     -0.009515
      0.00199     -0.01081      5.37462        -0.002633     -0.000265     -0.003719
      9.63202      0.21588     12.04913         0.008612      0.019518      0.003274
      0.00481      0.00952     19.16786        -0.001194     -0.001620      0.001166
      1.20325      2.08060      1.67346        -0.001205     -0.002886     -0.001133
      1.13391      2.01208      8.53689         0.006215      0.010129     -0.004221
      1.20596      2.05110     15.57995         0.002384      0.003190      0.001700
      3.57443      6.19818      5.08911        -0.000643     -0.002728     -0.001875
      3.53003      6.04564     12.01326         0.008908      0.010106     -0.007668
      3.58608      6.20438     18.95021        -0.000024     -0.002031     -0.002467
      7.16939      0.01159      1.66129        -0.001802     -0.002566      0.000143
      7.12187     -0.00365      8.51632         0.008682     -0.004585      0.002045
      7.16798      0.00036     15.53411        -0.000267     -0.003160     -0.001172
      2.38612      0.00693      5.09164        -0.001333     -0.002670     -0.000045
      2.64884     -0.02156     12.03633        -0.000988     -0.002001     -0.000951
      2.39948      0.00098     18.96495        -0.001664     -0.001840     -0.000489
     -3.57460      6.21017      1.65064        -0.002281     -0.002308     -0.000275
     -3.56877      6.18283      8.48825        -0.012437      0.000663      0.004980
      5.96156      6.21327     15.50857         0.002687     -0.001290     -0.001975
     -1.19441      2.06169      5.10813        -0.002425     -0.000288     -0.001867
      7.96154      2.29228     12.06515        -0.011937      0.001220     -0.000576
     -1.19320      2.08104     18.97792        -0.000950     -0.002246      0.001043
      0.02554      5.48867      6.82382        -0.002282     -0.002953     -0.000837
      0.03539      5.42158     13.81974         0.006932     -0.013459     -0.000196
      0.01836      5.50702     20.69270        -0.000944     -0.005446     -0.000768
      4.73993      2.83917      6.79066         0.003252     -0.010839     -0.000304
      4.73145      2.77159     13.80498        -0.001231      0.003402      0.001040
      4.76942      2.78534     20.66979        -0.002385      0.000014     -0.000127
      4.79860      2.74456      3.38514        -0.001713     -0.004508     -0.000519
      4.75519      2.70490     10.24978        -0.000240     -0.000609     -0.000900
      4.79322      2.72652     17.26576         0.001236     -0.009527      0.000496
     -0.01090      5.56107      3.36511        -0.002875     -0.002014     -0.000355
     -0.01046      5.59388     10.26303        -0.001787      0.003670     -0.002518
     -0.01350      5.53112     17.23510        -0.002347      0.003058     -0.000286
      3.68448      0.26514      1.65904        -0.002209     -0.001188     -0.001138
      3.67621      0.24931      8.54877         0.001014      0.000110     -0.000251
      3.67507      0.22601     15.48517        -0.002590     -0.003460     -0.006116
      1.11188      8.03753      5.13432        -0.002177     -0.002874      0.000889
      1.20201      7.99349     12.06042         0.001175      0.000211      0.000378
      1.10890      8.02345     18.96336        -0.001305     -0.002472      0.000571
      7.50911      3.06622      1.68020        -0.004248     -0.003047     -0.000063
      7.50533      3.05498      8.59532        -0.001720     -0.004318     -0.002183
      7.47122      3.06526     15.52933        -0.000336     -0.000980      0.002487
     -2.70349      5.22021      5.09940        -0.006004     -0.002827      0.002516
     -2.76293      5.27381     12.00908         0.000486     -0.002855     -0.001135
     -2.72367      5.22534     18.94359        -0.002426     -0.002106     -0.002647
      3.16330      4.97972      1.67402        -0.000051     -0.003187     -0.001381
      3.14120      4.94349      8.59035         0.001264     -0.004147     -0.001540
      3.15111      4.94376     15.49359         0.000913      0.000531     -0.002612
      1.61795      3.30338      5.12443         0.000573     -0.002016     -0.003120
      1.57312      3.15284     12.07877         0.009678      0.017771      0.007501
      1.62357      3.31402     18.95905        -0.000328     -0.002673     -0.001948
     -4.79135      8.22997      6.35217         0.000029      0.005263     -0.002097
      0.14885      0.45215     12.99915        -0.007546     -0.016051      0.024612
      0.00358     -0.00216     20.14687        -0.002277     -0.004420     -0.000179
      0.00477     -0.00126      2.88362        -0.001555     -0.002057     -0.000887
      0.39186      1.06242     11.51981         0.015778      0.044826      0.034100
      4.76453      8.25554     16.72038         0.000637     -0.001048     -0.009674
      4.62957      7.97852      9.73366         0.046240      0.093503      0.026405
 -----------------------------------------------------------------------------------
    total drift:                                0.008064     -0.003747     -0.013468


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.71975976 eV

  energy  without entropy=     -941.71975976  energy(sigma->0) =     -941.71975976
 
 d Force = 0.4638642E-03[ 0.296E-03, 0.631E-03]  d Energy = 0.4659958E-03-0.213E-05
 d Force =-0.1821863E+00[-0.183E+00,-0.181E+00]  d Ewald  =-0.1821847E+00-0.161E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.50318     -3.03670     -0.18829
     -3.03670    -49.94421     -1.12946
     -0.18829     -1.12945    -48.82209
  FORCES: max atom, RMS     0.107602    0.014414
  FORCE total and by dimension    0.166226    0.093503
  Stress total and by dimension   85.156589   49.944209
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.133E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2863
 eigenvalue spectrum of G is  0.2863


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61468.87 KBytes
  max/ min on nodes  :       5764.80       4785.63

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.36: real time    8.40


----------------------------------------- Iteration   91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1001944E-02  (-0.1380252E-01)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8734681 magnetization 

 Broyden mixing:
  rms(total) = 0.74685E-02    rms(broyden)= 0.74241E-02
  rms(prec ) = 0.76182E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17325.99919597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07599046
  PAW double counting   =    101787.30248801  -101783.52784417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90743082
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72076190 eV

  energy without entropy =     -941.72076190  energy(sigma->0) =     -941.72076190


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3170922E-03  (-0.3495906E-03)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8734389 magnetization 

 Broyden mixing:
  rms(total) = 0.34847E-02    rms(broyden)= 0.34752E-02
  rms(prec ) = 0.36342E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9584
  0.9584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17325.99849564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07594194
  PAW double counting   =    101787.23526535  -101783.46063648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90838476
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72107899 eV

  energy without entropy =     -941.72107899  energy(sigma->0) =     -941.72107899


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5033
 total energy-change (2. order) : 0.2063664E-04  (-0.9975491E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8734208 magnetization 

 Broyden mixing:
  rms(total) = 0.21958E-02    rms(broyden)= 0.21946E-02
  rms(prec ) = 0.22974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6701
  1.0318  2.3084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17325.99892320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07590071
  PAW double counting   =    101787.06654832  -101783.29176112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90805365
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72105835 eV

  energy without entropy =     -941.72105835  energy(sigma->0) =     -941.72105835


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4142
 total energy-change (2. order) : 0.3158479E-05  (-0.6658080E-05)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8734063 magnetization 

 Broyden mixing:
  rms(total) = 0.75117E-03    rms(broyden)= 0.75042E-03
  rms(prec ) = 0.79541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3610
  2.2680  0.9076  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17326.00180515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07589898
  PAW double counting   =    101786.76310586  -101782.98790552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90557995
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72105520 eV

  energy without entropy =     -941.72105520  energy(sigma->0) =     -941.72105520


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.02

 eigenvalue-minimisations  :  3192
 total energy-change (2. order) : 0.1788125E-05  (-0.4056078E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8733934 magnetization 

 Broyden mixing:
  rms(total) = 0.37770E-03    rms(broyden)= 0.37766E-03
  rms(prec ) = 0.39790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4292
  2.3631  1.2132  1.2132  0.9272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17326.00283718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07595287
  PAW double counting   =    101786.75198767  -101782.97676468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90462267
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72105341 eV

  energy without entropy =     -941.72105341  energy(sigma->0) =     -941.72105341


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   91(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.66
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.03

 eigenvalue-minimisations  :  3428
 total energy-change (2. order) :-0.8061761E-07  (-0.4459423E-06)
 number of electron     864.0000024 magnetization 
 augmentation part      122.8733934 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.73316989
  -Hartree energ DENC   =    -17326.00376383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07598343
  PAW double counting   =    101786.71408490  -101782.93875416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90383442
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72105349 eV

  energy without entropy =     -941.72105349  energy(sigma->0) =     -941.72105349


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2389       2 -71.5321       3 -71.5916       4 -71.3410       5 -71.8507
       6 -71.2574       7 -71.2284       8 -71.5004       9 -71.6642      10 -71.3326
      11 -71.7790      12 -71.2529      13 -71.2351      14 -71.5211      15 -71.6333
      16 -71.3380      17 -71.8378      18 -71.2664      19 -71.2855      20 -71.8331
      21 -71.3437      22 -71.2093      23 -71.5940      24 -71.4669      25 -71.3123
      26 -71.7979      27 -71.3303      28 -71.2084      29 -71.6580      30 -71.4969
      31 -71.2865      32 -72.2395      33 -71.3631      34 -71.2062      35 -71.6021
      36 -71.4695      37 -71.4468      38 -71.7954      39 -71.7788      40 -71.5529
      41 -72.1041      42 -71.5338      43 -71.4411      44 -71.7458      45 -71.7949
      46 -71.5633      47 -72.0685      48 -71.5425      49 -71.4555      50 -71.7823
      51 -71.7506      52 -71.5297      53 -72.1509      54 -71.5348      55 -71.4319
      56 -71.7551      57 -71.7300      58 -71.5073      59 -72.1864      60 -71.5064
      61 -71.4231      62 -71.7542      63 -71.7437      64 -71.5158      65 -72.1266
      66 -71.5042      67 -71.4266      68 -71.7370      69 -71.7534      70 -71.5258
      71 -72.1713      72 -71.5144      73 -70.9020      74 -71.2795      75 -71.1947
      76 -70.9922      77 -73.9307      78 -70.9744      79 -44.3014      80 -44.7612
      81 -44.5282      82 -44.4138      83 -45.3003      84 -44.4109      85 -44.3056
      86 -44.5839      87 -44.5989      88 -44.4047      89 -44.9891      90 -44.3707
      91 -44.3048      92 -44.6089      93 -44.6225      94 -44.3972      95 -45.1312
      96 -44.3712      97 -44.8487      98 -45.0638      99 -44.6437     100 -44.6821
     101 -45.0444     102 -44.5743     103 -44.6658     104 -45.1204     105 -44.7835
     106 -44.5635     107 -44.9836     108 -44.7392     109 -86.2678     110 -86.5958
     111 -86.5691     112 -86.3529     113 -86.9288     114 -86.3457     115 -86.2637
     116 -86.6098     117 -86.5967     118 -86.3605     119 -86.8776     120 -86.3420
     121 -86.2629     122 -86.5893     123 -86.5957     124 -86.3650     125 -87.0185
     126 -86.3555     127 -35.7155     128 -37.8055     129 -35.6850     130 -35.6300
     131 -36.6080     132 -35.8758     133 -36.1035
 
 
 
 E-fermi :   2.3168     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2787      2.00000
      3     -36.2286      2.00000
      4     -36.1853      2.00000
      5     -36.1612      2.00000
      6     -36.1321      2.00000
      7     -36.1097      2.00000
      8     -35.9558      2.00000
      9     -35.8985      2.00000
     10     -35.8780      2.00000
     11     -35.8571      2.00000
     12     -35.8106      2.00000
     13     -35.7747      2.00000
     14     -35.7558      2.00000
     15     -35.7459      2.00000
     16     -35.7368      2.00000
     17     -35.7252      2.00000
     18     -35.7129      2.00000
     19     -35.6929      2.00000
     20     -35.6833      2.00000
     21     -35.6618      2.00000
     22     -35.5383      2.00000
     23     -35.5340      2.00000
     24     -35.5280      2.00000
     25     -35.5205      2.00000
     26     -35.4978      2.00000
     27     -35.4959      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4255      2.00000
     31     -18.8327      2.00000
     32     -18.6505      2.00000
     33     -18.5960      2.00000
     34     -18.4451      2.00000
     35     -18.3558      2.00000
     36     -18.3153      2.00000
     37     -18.3099      2.00000
     38     -18.2811      2.00000
     39     -18.2386      2.00000
     40     -18.2244      2.00000
     41     -18.0934      2.00000
     42     -18.0782      2.00000
     43     -18.0428      2.00000
     44     -18.0351      2.00000
     45     -18.0196      2.00000
     46     -18.0136      2.00000
     47     -17.9647      2.00000
     48     -17.8849      2.00000
     49     -17.8814      2.00000
     50     -17.7015      2.00000
     51     -17.6150      2.00000
     52     -17.5712      2.00000
     53     -17.5328      2.00000
     54     -17.5042      2.00000
     55     -17.4537      2.00000
     56     -17.4436      2.00000
     57     -17.4133      2.00000
     58     -17.3705      2.00000
     59     -17.3577      2.00000
     60     -17.3516      2.00000
     61     -17.3109      2.00000
     62     -17.2925      2.00000
     63     -17.2813      2.00000
     64     -17.2688      2.00000
     65     -17.2349      2.00000
     66     -17.2048      2.00000
     67     -17.1961      2.00000
     68     -17.1853      2.00000
     69     -17.1811      2.00000
     70     -17.1751      2.00000
     71     -17.1587      2.00000
     72     -17.1358      2.00000
     73     -17.1091      2.00000
     74     -17.0952      2.00000
     75     -17.0753      2.00000
     76     -17.0598      2.00000
     77     -17.0550      2.00000
     78     -17.0493      2.00000
     79     -17.0487      2.00000
     80     -17.0377      2.00000
     81     -17.0099      2.00000
     82     -17.0029      2.00000
     83     -16.9964      2.00000
     84     -16.9913      2.00000
     85     -16.9745      2.00000
     86     -16.9671      2.00000
     87     -16.9536      2.00000
     88     -16.9488      2.00000
     89     -16.9435      2.00000
     90     -16.9357      2.00000
     91     -16.9067      2.00000
     92     -16.9007      2.00000
     93     -16.8911      2.00000
     94     -16.8857      2.00000
     95     -16.8809      2.00000
     96     -16.8773      2.00000
     97     -16.8646      2.00000
     98     -16.8474      2.00000
     99     -16.8332      2.00000
    100     -16.8274      2.00000
    101     -16.8218      2.00000
    102     -16.8193      2.00000
    103     -16.8171      2.00000
    104     -16.7884      2.00000
    105     -16.7748      2.00000
    106     -16.7688      2.00000
    107     -16.7633      2.00000
    108     -16.7581      2.00000
    109     -16.7557      2.00000
    110     -16.7305      2.00000
    111     -16.7239      2.00000
    112     -16.7071      2.00000
    113     -16.6928      2.00000
    114     -16.6890      2.00000
    115     -16.6871      2.00000
    116     -16.6781      2.00000
    117     -16.6712      2.00000
    118     -16.6663      2.00000
    119     -16.6626      2.00000
    120     -16.6543      2.00000
    121     -16.6376      2.00000
    122     -16.6310      2.00000
    123     -16.6004      2.00000
    124     -16.5956      2.00000
    125     -16.5722      2.00000
    126     -16.5644      2.00000
    127     -16.5555      2.00000
    128     -16.5530      2.00000
    129     -16.5480      2.00000
    130     -16.5388      2.00000
    131     -16.5372      2.00000
    132     -16.4624      2.00000
    133     -16.4579      2.00000
    134     -16.4419      2.00000
    135     -16.4291      2.00000
    136     -16.4249      2.00000
    137     -16.3965      2.00000
    138     -16.3433      2.00000
    139     -16.3389      2.00000
    140     -15.8519      2.00000
    141     -15.7455      2.00000
    142     -15.7380      2.00000
    143     -15.7077      2.00000
    144     -15.5914      2.00000
    145     -15.5508      2.00000
    146     -15.5288      2.00000
    147     -15.4756      2.00000
    148     -15.4258      2.00000
    149     -15.4082      2.00000
    150     -15.3845      2.00000
    151     -15.3792      2.00000
    152     -15.3664      2.00000
    153     -15.3607      2.00000
    154     -15.3541      2.00000
    155     -15.3058      2.00000
    156     -15.2738      2.00000
    157     -15.2677      2.00000
    158     -15.2283      2.00000
    159     -15.2207      2.00000
    160     -15.2049      2.00000
    161     -15.2012      2.00000
    162     -15.1907      2.00000
    163     -15.1783      2.00000
    164     -15.1774      2.00000
    165     -15.1602      2.00000
    166     -15.1523      2.00000
    167     -15.1452      2.00000
    168     -15.1322      2.00000
    169     -15.1250      2.00000
    170     -15.0922      2.00000
    171     -15.0836      2.00000
    172     -15.0688      2.00000
    173     -15.0593      2.00000
    174     -15.0544      2.00000
    175     -15.0244      2.00000
    176     -14.9768      2.00000
    177     -14.9752      2.00000
    178     -14.9664      2.00000
    179     -14.9574      2.00000
    180     -14.9516      2.00000
    181     -14.9464      2.00000
    182     -14.9345      2.00000
    183     -14.9291      2.00000
    184     -14.9277      2.00000
    185     -14.8912      2.00000
    186     -14.8530      2.00000
    187     -14.8499      2.00000
    188     -14.8382      2.00000
    189     -14.8340      2.00000
    190     -14.8311      2.00000
    191     -14.8096      2.00000
    192     -14.7585      2.00000
    193     -14.7538      2.00000
    194     -14.7425      2.00000
    195     -14.7379      2.00000
    196     -14.5646      2.00000
    197     -14.5398      2.00000
    198     -14.4500      2.00000
    199      -6.4923      2.00000
    200      -5.5355      2.00000
    201      -5.2870      2.00000
    202      -5.2272      2.00000
    203      -5.1558      2.00000
    204      -5.1216      2.00000
    205      -4.9773      2.00000
    206      -4.9504      2.00000
    207      -4.9400      2.00000
    208      -4.9247      2.00000
    209      -4.9099      2.00000
    210      -4.8147      2.00000
    211      -4.7358      2.00000
    212      -4.7287      2.00000
    213      -4.6809      2.00000
    214      -4.6709      2.00000
    215      -4.6426      2.00000
    216      -4.5877      2.00000
    217      -4.5861      2.00000
    218      -3.6157      2.00000
    219      -3.3826      2.00000
    220      -3.3285      2.00000
    221      -3.2325      2.00000
    222      -3.1876      2.00000
    223      -3.0935      2.00000
    224      -3.0798      2.00000
    225      -3.0695      2.00000
    226      -3.0437      2.00000
    227      -3.0217      2.00000
    228      -3.0192      2.00000
    229      -2.9804      2.00000
    230      -2.9310      2.00000
    231      -2.9168      2.00000
    232      -2.8925      2.00000
    233      -2.8826      2.00000
    234      -2.8443      2.00000
    235      -2.8361      2.00000
    236      -2.8300      2.00000
    237      -2.8203      2.00000
    238      -2.8140      2.00000
    239      -2.7871      2.00000
    240      -2.7767      2.00000
    241      -2.7566      2.00000
    242      -2.7442      2.00000
    243      -2.7278      2.00000
    244      -2.7120      2.00000
    245      -2.6627      2.00000
    246      -2.6607      2.00000
    247      -2.6391      2.00000
    248      -2.6341      2.00000
    249      -2.6219      2.00000
    250      -2.6132      2.00000
    251      -2.6012      2.00000
    252      -2.5578      2.00000
    253      -2.5491      2.00000
    254      -2.5301      2.00000
    255      -2.5245      2.00000
    256      -2.5216      2.00000
    257      -2.4718      2.00000
    258      -2.4597      2.00000
    259      -2.4423      2.00000
    260      -2.4370      2.00000
    261      -2.3625      2.00000
    262      -2.3536      2.00000
    263      -2.3499      2.00000
    264      -2.3435      2.00000
    265      -2.3324      2.00000
    266      -2.3209      2.00000
    267      -2.2958      2.00000
    268      -2.2929      2.00000
    269      -2.2898      2.00000
    270      -2.2116      2.00000
    271      -2.1944      2.00000
    272      -2.1891      2.00000
    273      -2.1660      2.00000
    274      -2.1640      2.00000
    275      -2.0882      2.00000
    276      -1.9346      2.00000
    277      -1.6309      2.00000
    278      -1.4834      2.00000
    279      -1.3544      2.00000
    280      -1.2819      2.00000
    281      -1.1336      2.00000
    282      -1.0747      2.00000
    283      -1.0412      2.00000
    284      -0.9993      2.00000
    285      -0.9438      2.00000
    286      -0.8973      2.00000
    287      -0.8926      2.00000
    288      -0.8634      2.00000
    289      -0.8397      2.00000
    290      -0.8243      2.00000
    291      -0.7906      2.00000
    292      -0.7500      2.00000
    293      -0.7268      2.00000
    294      -0.7121      2.00000
    295      -0.6990      2.00000
    296      -0.6755      2.00000
    297      -0.6334      2.00000
    298      -0.6210      2.00000
    299      -0.6067      2.00000
    300      -0.5990      2.00000
    301      -0.5811      2.00000
    302      -0.5744      2.00000
    303      -0.5387      2.00000
    304      -0.5223      2.00000
    305      -0.5176      2.00000
    306      -0.5140      2.00000
    307      -0.4561      2.00000
    308      -0.4396      2.00000
    309      -0.4280      2.00000
    310      -0.4174      2.00000
    311      -0.4096      2.00000
    312      -0.4017      2.00000
    313      -0.3954      2.00000
    314      -0.3846      2.00000
    315      -0.3766      2.00000
    316      -0.3551      2.00000
    317      -0.3073      2.00000
    318      -0.2915      2.00000
    319      -0.2795      2.00000
    320      -0.2760      2.00000
    321      -0.2500      2.00000
    322      -0.2455      2.00000
    323      -0.2376      2.00000
    324      -0.2340      2.00000
    325      -0.1806      2.00000
    326      -0.1782      2.00000
    327      -0.1662      2.00000
    328      -0.1292      2.00000
    329      -0.1151      2.00000
    330      -0.1097      2.00000
    331      -0.1018      2.00000
    332      -0.0988      2.00000
    333      -0.0877      2.00000
    334      -0.0818      2.00000
    335      -0.0338      2.00000
    336      -0.0117      2.00000
    337      -0.0004      2.00000
    338       0.0096      2.00000
    339       0.0915      2.00000
    340       0.1064      2.00000
    341       0.1106      2.00000
    342       0.1231      2.00000
    343       0.1416      2.00000
    344       0.1568      2.00000
    345       0.1965      2.00000
    346       0.2028      2.00000
    347       0.2183      2.00000
    348       0.2252      2.00000
    349       0.2512      2.00000
    350       0.2589      2.00000
    351       0.2675      2.00000
    352       0.2901      2.00000
    353       0.3037      2.00000
    354       0.3174      2.00000
    355       0.3692      2.00000
    356       0.3755      2.00000
    357       0.3992      2.00000
    358       0.4030      2.00000
    359       0.4156      2.00000
    360       0.4307      2.00000
    361       0.4438      2.00000
    362       0.4476      2.00000
    363       0.5170      2.00000
    364       0.5180      2.00000
    365       0.5710      2.00000
    366       0.6494      2.00000
    367       0.6502      2.00000
    368       0.7277      2.00000
    369       0.7772      2.00000
    370       0.8216      2.00000
    371       0.8543      2.00000
    372       0.8792      2.00000
    373       0.8935      2.00000
    374       0.9197      2.00000
    375       0.9524      2.00000
    376       0.9750      2.00000
    377       0.9908      2.00000
    378       1.0130      2.00000
    379       1.0342      2.00000
    380       1.0711      2.00000
    381       1.1001      2.00000
    382       1.1182      2.00000
    383       1.1350      2.00000
    384       1.1462      2.00000
    385       1.1588      2.00000
    386       1.1632      2.00000
    387       1.2148      2.00000
    388       1.2242      2.00000
    389       1.2350      2.00000
    390       1.2446      2.00000
    391       1.2590      2.00000
    392       1.2701      2.00000
    393       1.2774      2.00000
    394       1.2833      2.00000
    395       1.3282      2.00000
    396       1.3393      2.00000
    397       1.3813      2.00000
    398       1.3942      2.00000
    399       1.4222      2.00000
    400       1.4367      2.00000
    401       1.4443      2.00000
    402       1.4579      2.00000
    403       1.4655      2.00000
    404       1.4719      2.00000
    405       1.4798      2.00000
    406       1.4987      2.00000
    407       1.5043      2.00000
    408       1.5391      2.00000
    409       1.5570      2.00000
    410       1.5591      2.00000
    411       1.5776      2.00000
    412       1.5838      2.00000
    413       1.6006      2.00000
    414       1.6097      2.00000
    415       1.6498      2.00000
    416       1.6504      2.00000
    417       1.6636      2.00000
    418       1.6870      2.00000
    419       1.7146      2.00000
    420       1.7438      2.00000
    421       1.7510      2.00000
    422       1.7833      2.00000
    423       1.8058      2.00000
    424       1.8135      2.00000
    425       1.8336      2.00000
    426       1.8793      2.00000
    427       1.9111      2.00000
    428       1.9152      2.00000
    429       1.9236      2.00000
    430       1.9909      2.00000
    431       1.9927      2.00000
    432       2.0119      2.00000
    433       6.8223      0.00000
    434       7.6195      0.00000
    435       7.7413      0.00000
    436       8.0419      0.00000
    437       8.1379      0.00000
    438       8.1815      0.00000
    439       8.2156      0.00000
    440       8.3962      0.00000
    441       8.4610      0.00000
    442       8.5066      0.00000
    443       8.5328      0.00000
    444       8.5535      0.00000
    445       8.5655      0.00000
    446       8.5699      0.00000
    447       8.6081      0.00000
    448       8.6709      0.00000
    449       8.6793      0.00000
    450       8.7085      0.00000
    451       8.7175      0.00000
    452       8.7449      0.00000
    453       8.7648      0.00000
    454       8.7757      0.00000
    455       8.8409      0.00000
    456       8.8501      0.00000
    457       8.8535      0.00000
    458       8.8692      0.00000
    459       8.9048      0.00000
    460       8.9336      0.00000
    461       8.9397      0.00000
    462       8.9530      0.00000
    463       8.9561      0.00000
    464       8.9780      0.00000
    465       8.9850      0.00000
    466       8.9996      0.00000
    467       9.0405      0.00000
    468       9.0719      0.00000
    469       9.1164      0.00000
    470       9.1243      0.00000
    471       9.1440      0.00000
    472       9.1689      0.00000
    473       9.1811      0.00000
    474       9.2053      0.00000
    475       9.2189      0.00000
    476       9.2296      0.00000
    477       9.2641      0.00000
    478       9.2756      0.00000
    479       9.2872      0.00000
    480       9.3028      0.00000
    481       9.3145      0.00000
    482       9.3182      0.00000
    483       9.3363      0.00000
    484       9.3442      0.00000
    485       9.3677      0.00000
    486       9.3868      0.00000
    487       9.4032      0.00000
    488       9.4300      0.00000
    489       9.4430      0.00000
    490       9.4513      0.00000
    491       9.4640      0.00000
    492       9.4769      0.00000
    493       9.4945      0.00000
    494       9.4987      0.00000
    495       9.5128      0.00000
    496       9.5248      0.00000
    497       9.5369      0.00000
    498       9.5521      0.00000
    499       9.5835      0.00000
    500       9.5932      0.00000
    501       9.6010      0.00000
    502       9.6217      0.00000
    503       9.6287      0.00000
    504       9.6482      0.00000
    505       9.6607      0.00000
    506       9.6753      0.00000
    507       9.6773      0.00000
    508       9.6920      0.00000
    509       9.7097      0.00000
    510       9.7289      0.00000
    511       9.7344      0.00000
    512       9.7494      0.00000
    513       9.7641      0.00000
    514       9.7823      0.00000
    515       9.7989      0.00000
    516       9.8104      0.00000
    517       9.8139      0.00000
    518       9.8385      0.00000
    519       9.8573      0.00000
    520       9.8619      0.00000
    521       9.8730      0.00000
    522       9.8917      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2787      2.00000
      3     -36.2286      2.00000
      4     -36.1853      2.00000
      5     -36.1612      2.00000
      6     -36.1321      2.00000
      7     -36.1097      2.00000
      8     -35.9558      2.00000
      9     -35.8985      2.00000
     10     -35.8780      2.00000
     11     -35.8571      2.00000
     12     -35.8106      2.00000
     13     -35.7747      2.00000
     14     -35.7558      2.00000
     15     -35.7459      2.00000
     16     -35.7368      2.00000
     17     -35.7252      2.00000
     18     -35.7129      2.00000
     19     -35.6929      2.00000
     20     -35.6833      2.00000
     21     -35.6618      2.00000
     22     -35.5383      2.00000
     23     -35.5340      2.00000
     24     -35.5280      2.00000
     25     -35.5205      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4255      2.00000
     31     -18.8560      2.00000
     32     -18.6931      2.00000
     33     -18.5498      2.00000
     34     -18.3909      2.00000
     35     -18.3731      2.00000
     36     -18.3307      2.00000
     37     -18.3162      2.00000
     38     -18.2534      2.00000
     39     -18.2425      2.00000
     40     -18.1969      2.00000
     41     -18.1120      2.00000
     42     -18.1031      2.00000
     43     -18.0494      2.00000
     44     -18.0343      2.00000
     45     -18.0098      2.00000
     46     -17.9936      2.00000
     47     -17.9791      2.00000
     48     -17.9087      2.00000
     49     -17.8526      2.00000
     50     -17.6724      2.00000
     51     -17.6495      2.00000
     52     -17.5386      2.00000
     53     -17.5261      2.00000
     54     -17.5096      2.00000
     55     -17.4755      2.00000
     56     -17.4543      2.00000
     57     -17.3916      2.00000
     58     -17.3801      2.00000
     59     -17.3452      2.00000
     60     -17.3346      2.00000
     61     -17.3201      2.00000
     62     -17.3067      2.00000
     63     -17.2879      2.00000
     64     -17.2365      2.00000
     65     -17.2188      2.00000
     66     -17.2097      2.00000
     67     -17.2043      2.00000
     68     -17.1940      2.00000
     69     -17.1816      2.00000
     70     -17.1640      2.00000
     71     -17.1587      2.00000
     72     -17.1481      2.00000
     73     -17.1237      2.00000
     74     -17.1129      2.00000
     75     -17.0818      2.00000
     76     -17.0710      2.00000
     77     -17.0619      2.00000
     78     -17.0418      2.00000
     79     -17.0362      2.00000
     80     -17.0256      2.00000
     81     -17.0184      2.00000
     82     -17.0092      2.00000
     83     -16.9986      2.00000
     84     -16.9895      2.00000
     85     -16.9809      2.00000
     86     -16.9658      2.00000
     87     -16.9627      2.00000
     88     -16.9549      2.00000
     89     -16.9429      2.00000
     90     -16.9282      2.00000
     91     -16.9184      2.00000
     92     -16.9144      2.00000
     93     -16.8973      2.00000
     94     -16.8944      2.00000
     95     -16.8836      2.00000
     96     -16.8608      2.00000
     97     -16.8537      2.00000
     98     -16.8467      2.00000
     99     -16.8414      2.00000
    100     -16.8251      2.00000
    101     -16.8197      2.00000
    102     -16.8079      2.00000
    103     -16.8059      2.00000
    104     -16.7913      2.00000
    105     -16.7815      2.00000
    106     -16.7712      2.00000
    107     -16.7609      2.00000
    108     -16.7580      2.00000
    109     -16.7470      2.00000
    110     -16.7417      2.00000
    111     -16.7295      2.00000
    112     -16.7111      2.00000
    113     -16.7065      2.00000
    114     -16.7016      2.00000
    115     -16.6912      2.00000
    116     -16.6908      2.00000
    117     -16.6726      2.00000
    118     -16.6691      2.00000
    119     -16.6488      2.00000
    120     -16.6325      2.00000
    121     -16.6251      2.00000
    122     -16.6190      2.00000
    123     -16.5980      2.00000
    124     -16.5880      2.00000
    125     -16.5799      2.00000
    126     -16.5716      2.00000
    127     -16.5672      2.00000
    128     -16.5530      2.00000
    129     -16.5466      2.00000
    130     -16.5370      2.00000
    131     -16.5286      2.00000
    132     -16.4805      2.00000
    133     -16.4651      2.00000
    134     -16.4340      2.00000
    135     -16.4264      2.00000
    136     -16.4023      2.00000
    137     -16.3950      2.00000
    138     -16.3616      2.00000
    139     -16.3354      2.00000
    140     -15.8423      2.00000
    141     -15.7676      2.00000
    142     -15.7436      2.00000
    143     -15.6638      2.00000
    144     -15.5781      2.00000
    145     -15.5426      2.00000
    146     -15.5161      2.00000
    147     -15.5001      2.00000
    148     -15.4554      2.00000
    149     -15.4072      2.00000
    150     -15.3880      2.00000
    151     -15.3776      2.00000
    152     -15.3623      2.00000
    153     -15.3596      2.00000
    154     -15.3418      2.00000
    155     -15.3001      2.00000
    156     -15.2887      2.00000
    157     -15.2767      2.00000
    158     -15.2444      2.00000
    159     -15.2154      2.00000
    160     -15.2067      2.00000
    161     -15.2018      2.00000
    162     -15.1968      2.00000
    163     -15.1892      2.00000
    164     -15.1794      2.00000
    165     -15.1724      2.00000
    166     -15.1662      2.00000
    167     -15.1489      2.00000
    168     -15.1378      2.00000
    169     -15.1092      2.00000
    170     -15.0940      2.00000
    171     -15.0756      2.00000
    172     -15.0676      2.00000
    173     -15.0489      2.00000
    174     -15.0394      2.00000
    175     -15.0312      2.00000
    176     -15.0080      2.00000
    177     -14.9966      2.00000
    178     -14.9856      2.00000
    179     -14.9768      2.00000
    180     -14.9552      2.00000
    181     -14.9329      2.00000
    182     -14.9212      2.00000
    183     -14.9119      2.00000
    184     -14.8944      2.00000
    185     -14.8814      2.00000
    186     -14.8663      2.00000
    187     -14.8551      2.00000
    188     -14.8460      2.00000
    189     -14.8232      2.00000
    190     -14.8167      2.00000
    191     -14.7913      2.00000
    192     -14.7671      2.00000
    193     -14.7532      2.00000
    194     -14.7323      2.00000
    195     -14.7210      2.00000
    196     -14.5518      2.00000
    197     -14.5306      2.00000
    198     -14.4532      2.00000
    199      -6.4989      2.00000
    200      -5.4360      2.00000
    201      -5.3417      2.00000
    202      -5.2477      2.00000
    203      -5.0855      2.00000
    204      -5.0782      2.00000
    205      -4.9950      2.00000
    206      -4.9778      2.00000
    207      -4.9502      2.00000
    208      -4.9296      2.00000
    209      -4.8824      2.00000
    210      -4.8020      2.00000
    211      -4.7883      2.00000
    212      -4.7449      2.00000
    213      -4.6989      2.00000
    214      -4.6769      2.00000
    215      -4.6639      2.00000
    216      -4.6012      2.00000
    217      -4.5334      2.00000
    218      -3.7421      2.00000
    219      -3.4713      2.00000
    220      -3.3827      2.00000
    221      -3.2620      2.00000
    222      -3.2042      2.00000
    223      -3.1506      2.00000
    224      -3.1296      2.00000
    225      -3.1075      2.00000
    226      -3.0918      2.00000
    227      -3.0580      2.00000
    228      -3.0152      2.00000
    229      -2.9977      2.00000
    230      -2.9598      2.00000
    231      -2.9560      2.00000
    232      -2.9427      2.00000
    233      -2.9352      2.00000
    234      -2.9033      2.00000
    235      -2.8549      2.00000
    236      -2.8372      2.00000
    237      -2.7947      2.00000
    238      -2.7723      2.00000
    239      -2.7704      2.00000
    240      -2.7418      2.00000
    241      -2.7298      2.00000
    242      -2.7218      2.00000
    243      -2.7123      2.00000
    244      -2.6989      2.00000
    245      -2.6897      2.00000
    246      -2.6710      2.00000
    247      -2.6509      2.00000
    248      -2.6335      2.00000
    249      -2.6197      2.00000
    250      -2.5927      2.00000
    251      -2.5841      2.00000
    252      -2.5798      2.00000
    253      -2.5663      2.00000
    254      -2.5335      2.00000
    255      -2.5114      2.00000
    256      -2.4882      2.00000
    257      -2.4802      2.00000
    258      -2.4432      2.00000
    259      -2.4164      2.00000
    260      -2.3958      2.00000
    261      -2.3860      2.00000
    262      -2.3720      2.00000
    263      -2.3425      2.00000
    264      -2.3342      2.00000
    265      -2.2891      2.00000
    266      -2.2788      2.00000
    267      -2.2537      2.00000
    268      -2.2175      2.00000
    269      -2.2019      2.00000
    270      -2.1900      2.00000
    271      -2.1752      2.00000
    272      -2.1470      2.00000
    273      -2.1193      2.00000
    274      -2.0808      2.00000
    275      -2.0230      2.00000
    276      -1.9362      2.00000
    277      -1.6235      2.00000
    278      -1.5178      2.00000
    279      -1.2191      2.00000
    280      -1.1380      2.00000
    281      -1.0882      2.00000
    282      -1.0505      2.00000
    283      -1.0042      2.00000
    284      -0.9917      2.00000
    285      -0.9614      2.00000
    286      -0.8664      2.00000
    287      -0.8515      2.00000
    288      -0.8400      2.00000
    289      -0.8068      2.00000
    290      -0.7815      2.00000
    291      -0.7706      2.00000
    292      -0.7398      2.00000
    293      -0.7327      2.00000
    294      -0.7184      2.00000
    295      -0.6923      2.00000
    296      -0.6821      2.00000
    297      -0.6722      2.00000
    298      -0.6408      2.00000
    299      -0.6199      2.00000
    300      -0.6085      2.00000
    301      -0.5884      2.00000
    302      -0.5574      2.00000
    303      -0.5527      2.00000
    304      -0.5459      2.00000
    305      -0.5303      2.00000
    306      -0.4916      2.00000
    307      -0.4639      2.00000
    308      -0.4616      2.00000
    309      -0.4445      2.00000
    310      -0.4253      2.00000
    311      -0.4017      2.00000
    312      -0.3776      2.00000
    313      -0.3682      2.00000
    314      -0.3655      2.00000
    315      -0.3460      2.00000
    316      -0.3339      2.00000
    317      -0.3044      2.00000
    318      -0.3020      2.00000
    319      -0.2898      2.00000
    320      -0.2832      2.00000
    321      -0.2610      2.00000
    322      -0.2354      2.00000
    323      -0.2296      2.00000
    324      -0.2241      2.00000
    325      -0.2183      2.00000
    326      -0.1961      2.00000
    327      -0.1803      2.00000
    328      -0.1643      2.00000
    329      -0.1550      2.00000
    330      -0.1352      2.00000
    331      -0.1180      2.00000
    332      -0.1176      2.00000
    333      -0.0822      2.00000
    334      -0.0734      2.00000
    335      -0.0517      2.00000
    336      -0.0212      2.00000
    337       0.0037      2.00000
    338       0.0116      2.00000
    339       0.0311      2.00000
    340       0.0428      2.00000
    341       0.0638      2.00000
    342       0.0792      2.00000
    343       0.0865      2.00000
    344       0.1194      2.00000
    345       0.1505      2.00000
    346       0.1742      2.00000
    347       0.2056      2.00000
    348       0.2153      2.00000
    349       0.2299      2.00000
    350       0.2354      2.00000
    351       0.2598      2.00000
    352       0.2794      2.00000
    353       0.3054      2.00000
    354       0.3323      2.00000
    355       0.3464      2.00000
    356       0.3795      2.00000
    357       0.4119      2.00000
    358       0.4225      2.00000
    359       0.4630      2.00000
    360       0.4758      2.00000
    361       0.4887      2.00000
    362       0.5320      2.00000
    363       0.5482      2.00000
    364       0.5591      2.00000
    365       0.6537      2.00000
    366       0.6775      2.00000
    367       0.6837      2.00000
    368       0.7038      2.00000
    369       0.7209      2.00000
    370       0.7556      2.00000
    371       0.8289      2.00000
    372       0.8582      2.00000
    373       0.9090      2.00000
    374       0.9247      2.00000
    375       0.9742      2.00000
    376       1.0045      2.00000
    377       1.0287      2.00000
    378       1.0488      2.00000
    379       1.0590      2.00000
    380       1.0896      2.00000
    381       1.1045      2.00000
    382       1.1165      2.00000
    383       1.1604      2.00000
    384       1.1646      2.00000
    385       1.1928      2.00000
    386       1.2004      2.00000
    387       1.2211      2.00000
    388       1.2408      2.00000
    389       1.2533      2.00000
    390       1.2635      2.00000
    391       1.2730      2.00000
    392       1.2867      2.00000
    393       1.2891      2.00000
    394       1.3216      2.00000
    395       1.3374      2.00000
    396       1.3483      2.00000
    397       1.3684      2.00000
    398       1.3798      2.00000
    399       1.4005      2.00000
    400       1.4034      2.00000
    401       1.4164      2.00000
    402       1.4345      2.00000
    403       1.4451      2.00000
    404       1.4707      2.00000
    405       1.4733      2.00000
    406       1.4826      2.00000
    407       1.4972      2.00000
    408       1.5106      2.00000
    409       1.5151      2.00000
    410       1.5458      2.00000
    411       1.5520      2.00000
    412       1.5706      2.00000
    413       1.6007      2.00000
    414       1.6105      2.00000
    415       1.6146      2.00000
    416       1.6270      2.00000
    417       1.6473      2.00000
    418       1.6522      2.00000
    419       1.6963      2.00000
    420       1.6986      2.00000
    421       1.7152      2.00000
    422       1.7456      2.00000
    423       1.7673      2.00000
    424       1.7854      2.00000
    425       1.7993      2.00000
    426       1.8214      2.00000
    427       1.8333      2.00000
    428       1.8776      2.00000
    429       1.9341      2.00000
    430       1.9673      2.00000
    431       1.9918      2.00000
    432       2.0467      2.00000
    433       7.2518      0.00000
    434       7.9378      0.00000
    435       8.0061      0.00000
    436       8.0726      0.00000
    437       8.0780      0.00000
    438       8.1592      0.00000
    439       8.2296      0.00000
    440       8.3565      0.00000
    441       8.3999      0.00000
    442       8.4414      0.00000
    443       8.4682      0.00000
    444       8.5187      0.00000
    445       8.5699      0.00000
    446       8.5976      0.00000
    447       8.6132      0.00000
    448       8.6255      0.00000
    449       8.6566      0.00000
    450       8.6725      0.00000
    451       8.7154      0.00000
    452       8.7414      0.00000
    453       8.7728      0.00000
    454       8.7988      0.00000
    455       8.8205      0.00000
    456       8.8274      0.00000
    457       8.8643      0.00000
    458       8.8843      0.00000
    459       8.9062      0.00000
    460       8.9130      0.00000
    461       8.9489      0.00000
    462       8.9836      0.00000
    463       8.9995      0.00000
    464       9.0063      0.00000
    465       9.0277      0.00000
    466       9.0436      0.00000
    467       9.0737      0.00000
    468       9.0911      0.00000
    469       9.1041      0.00000
    470       9.1218      0.00000
    471       9.1471      0.00000
    472       9.1614      0.00000
    473       9.1823      0.00000
    474       9.2040      0.00000
    475       9.2129      0.00000
    476       9.2247      0.00000
    477       9.2321      0.00000
    478       9.2580      0.00000
    479       9.2603      0.00000
    480       9.2714      0.00000
    481       9.3028      0.00000
    482       9.3142      0.00000
    483       9.3268      0.00000
    484       9.3375      0.00000
    485       9.3632      0.00000
    486       9.3775      0.00000
    487       9.3952      0.00000
    488       9.4039      0.00000
    489       9.4134      0.00000
    490       9.4157      0.00000
    491       9.4362      0.00000
    492       9.4423      0.00000
    493       9.4625      0.00000
    494       9.4722      0.00000
    495       9.5049      0.00000
    496       9.5126      0.00000
    497       9.5272      0.00000
    498       9.5384      0.00000
    499       9.5526      0.00000
    500       9.5707      0.00000
    501       9.5768      0.00000
    502       9.6002      0.00000
    503       9.6053      0.00000
    504       9.6170      0.00000
    505       9.6222      0.00000
    506       9.6371      0.00000
    507       9.6455      0.00000
    508       9.6604      0.00000
    509       9.6744      0.00000
    510       9.6877      0.00000
    511       9.7022      0.00000
    512       9.7082      0.00000
    513       9.7126      0.00000
    514       9.7345      0.00000
    515       9.7683      0.00000
    516       9.7862      0.00000
    517       9.8055      0.00000
    518       9.8168      0.00000
    519       9.8377      0.00000
    520       9.8521      0.00000
    521       9.8531      0.00000
    522       9.8832      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2787      2.00000
      3     -36.2286      2.00000
      4     -36.1853      2.00000
      5     -36.1612      2.00000
      6     -36.1321      2.00000
      7     -36.1097      2.00000
      8     -35.9558      2.00000
      9     -35.8985      2.00000
     10     -35.8780      2.00000
     11     -35.8571      2.00000
     12     -35.8106      2.00000
     13     -35.7747      2.00000
     14     -35.7558      2.00000
     15     -35.7459      2.00000
     16     -35.7368      2.00000
     17     -35.7252      2.00000
     18     -35.7129      2.00000
     19     -35.6929      2.00000
     20     -35.6833      2.00000
     21     -35.6618      2.00000
     22     -35.5383      2.00000
     23     -35.5340      2.00000
     24     -35.5281      2.00000
     25     -35.5205      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4255      2.00000
     31     -18.8601      2.00000
     32     -18.6567      2.00000
     33     -18.5929      2.00000
     34     -18.3833      2.00000
     35     -18.3739      2.00000
     36     -18.3297      2.00000
     37     -18.3120      2.00000
     38     -18.2628      2.00000
     39     -18.2288      2.00000
     40     -18.2069      2.00000
     41     -18.1178      2.00000
     42     -18.1027      2.00000
     43     -18.0416      2.00000
     44     -18.0279      2.00000
     45     -18.0148      2.00000
     46     -17.9920      2.00000
     47     -17.9833      2.00000
     48     -17.9166      2.00000
     49     -17.8492      2.00000
     50     -17.6537      2.00000
     51     -17.6280      2.00000
     52     -17.5772      2.00000
     53     -17.5262      2.00000
     54     -17.4856      2.00000
     55     -17.4621      2.00000
     56     -17.4391      2.00000
     57     -17.4251      2.00000
     58     -17.3946      2.00000
     59     -17.3629      2.00000
     60     -17.3389      2.00000
     61     -17.3194      2.00000
     62     -17.3015      2.00000
     63     -17.2694      2.00000
     64     -17.2294      2.00000
     65     -17.2236      2.00000
     66     -17.2189      2.00000
     67     -17.2126      2.00000
     68     -17.1955      2.00000
     69     -17.1867      2.00000
     70     -17.1710      2.00000
     71     -17.1659      2.00000
     72     -17.1329      2.00000
     73     -17.1198      2.00000
     74     -17.1034      2.00000
     75     -17.0812      2.00000
     76     -17.0676      2.00000
     77     -17.0565      2.00000
     78     -17.0434      2.00000
     79     -17.0322      2.00000
     80     -17.0271      2.00000
     81     -17.0125      2.00000
     82     -17.0088      2.00000
     83     -17.0005      2.00000
     84     -16.9886      2.00000
     85     -16.9756      2.00000
     86     -16.9685      2.00000
     87     -16.9648      2.00000
     88     -16.9613      2.00000
     89     -16.9517      2.00000
     90     -16.9381      2.00000
     91     -16.9193      2.00000
     92     -16.9134      2.00000
     93     -16.8914      2.00000
     94     -16.8867      2.00000
     95     -16.8765      2.00000
     96     -16.8654      2.00000
     97     -16.8535      2.00000
     98     -16.8432      2.00000
     99     -16.8423      2.00000
    100     -16.8254      2.00000
    101     -16.8211      2.00000
    102     -16.8130      2.00000
    103     -16.7914      2.00000
    104     -16.7887      2.00000
    105     -16.7869      2.00000
    106     -16.7767      2.00000
    107     -16.7678      2.00000
    108     -16.7554      2.00000
    109     -16.7486      2.00000
    110     -16.7388      2.00000
    111     -16.7343      2.00000
    112     -16.7218      2.00000
    113     -16.7091      2.00000
    114     -16.6964      2.00000
    115     -16.6939      2.00000
    116     -16.6876      2.00000
    117     -16.6790      2.00000
    118     -16.6611      2.00000
    119     -16.6452      2.00000
    120     -16.6355      2.00000
    121     -16.6252      2.00000
    122     -16.6140      2.00000
    123     -16.5939      2.00000
    124     -16.5920      2.00000
    125     -16.5764      2.00000
    126     -16.5676      2.00000
    127     -16.5643      2.00000
    128     -16.5515      2.00000
    129     -16.5454      2.00000
    130     -16.5378      2.00000
    131     -16.5270      2.00000
    132     -16.4883      2.00000
    133     -16.4651      2.00000
    134     -16.4347      2.00000
    135     -16.4286      2.00000
    136     -16.3986      2.00000
    137     -16.3951      2.00000
    138     -16.3624      2.00000
    139     -16.3341      2.00000
    140     -15.8369      2.00000
    141     -15.7538      2.00000
    142     -15.7322      2.00000
    143     -15.6814      2.00000
    144     -15.5902      2.00000
    145     -15.5512      2.00000
    146     -15.5306      2.00000
    147     -15.5009      2.00000
    148     -15.4330      2.00000
    149     -15.4067      2.00000
    150     -15.3933      2.00000
    151     -15.3848      2.00000
    152     -15.3776      2.00000
    153     -15.3463      2.00000
    154     -15.3283      2.00000
    155     -15.3162      2.00000
    156     -15.2879      2.00000
    157     -15.2663      2.00000
    158     -15.2399      2.00000
    159     -15.2205      2.00000
    160     -15.2157      2.00000
    161     -15.1962      2.00000
    162     -15.1948      2.00000
    163     -15.1824      2.00000
    164     -15.1779      2.00000
    165     -15.1726      2.00000
    166     -15.1636      2.00000
    167     -15.1583      2.00000
    168     -15.1361      2.00000
    169     -15.1097      2.00000
    170     -15.0965      2.00000
    171     -15.0769      2.00000
    172     -15.0667      2.00000
    173     -15.0474      2.00000
    174     -15.0397      2.00000
    175     -15.0252      2.00000
    176     -15.0033      2.00000
    177     -14.9975      2.00000
    178     -14.9889      2.00000
    179     -14.9739      2.00000
    180     -14.9571      2.00000
    181     -14.9340      2.00000
    182     -14.9232      2.00000
    183     -14.9088      2.00000
    184     -14.8931      2.00000
    185     -14.8879      2.00000
    186     -14.8658      2.00000
    187     -14.8541      2.00000
    188     -14.8400      2.00000
    189     -14.8277      2.00000
    190     -14.8181      2.00000
    191     -14.7887      2.00000
    192     -14.7638      2.00000
    193     -14.7571      2.00000
    194     -14.7323      2.00000
    195     -14.7214      2.00000
    196     -14.5522      2.00000
    197     -14.5304      2.00000
    198     -14.4532      2.00000
    199      -6.4972      2.00000
    200      -5.4280      2.00000
    201      -5.3140      2.00000
    202      -5.2979      2.00000
    203      -5.0874      2.00000
    204      -5.0746      2.00000
    205      -4.9876      2.00000
    206      -4.9612      2.00000
    207      -4.9565      2.00000
    208      -4.9330      2.00000
    209      -4.8801      2.00000
    210      -4.7989      2.00000
    211      -4.7890      2.00000
    212      -4.7483      2.00000
    213      -4.7013      2.00000
    214      -4.6734      2.00000
    215      -4.6648      2.00000
    216      -4.6025      2.00000
    217      -4.5340      2.00000
    218      -3.6800      2.00000
    219      -3.4946      2.00000
    220      -3.3994      2.00000
    221      -3.2733      2.00000
    222      -3.2479      2.00000
    223      -3.1889      2.00000
    224      -3.1402      2.00000
    225      -3.0896      2.00000
    226      -3.0714      2.00000
    227      -3.0451      2.00000
    228      -3.0070      2.00000
    229      -2.9829      2.00000
    230      -2.9769      2.00000
    231      -2.9639      2.00000
    232      -2.9564      2.00000
    233      -2.9164      2.00000
    234      -2.9023      2.00000
    235      -2.8619      2.00000
    236      -2.8266      2.00000
    237      -2.8015      2.00000
    238      -2.7918      2.00000
    239      -2.7671      2.00000
    240      -2.7354      2.00000
    241      -2.7264      2.00000
    242      -2.7203      2.00000
    243      -2.7143      2.00000
    244      -2.7006      2.00000
    245      -2.6920      2.00000
    246      -2.6842      2.00000
    247      -2.6494      2.00000
    248      -2.6319      2.00000
    249      -2.6184      2.00000
    250      -2.5889      2.00000
    251      -2.5814      2.00000
    252      -2.5646      2.00000
    253      -2.5549      2.00000
    254      -2.5371      2.00000
    255      -2.5115      2.00000
    256      -2.4938      2.00000
    257      -2.4745      2.00000
    258      -2.4433      2.00000
    259      -2.4190      2.00000
    260      -2.3875      2.00000
    261      -2.3838      2.00000
    262      -2.3721      2.00000
    263      -2.3403      2.00000
    264      -2.3290      2.00000
    265      -2.3050      2.00000
    266      -2.2819      2.00000
    267      -2.2474      2.00000
    268      -2.2165      2.00000
    269      -2.2005      2.00000
    270      -2.1816      2.00000
    271      -2.1745      2.00000
    272      -2.1427      2.00000
    273      -2.1216      2.00000
    274      -2.0834      2.00000
    275      -2.0208      2.00000
    276      -1.9377      2.00000
    277      -1.6234      2.00000
    278      -1.4744      2.00000
    279      -1.2216      2.00000
    280      -1.1631      2.00000
    281      -1.0980      2.00000
    282      -1.0742      2.00000
    283      -0.9958      2.00000
    284      -0.9872      2.00000
    285      -0.9528      2.00000
    286      -0.8786      2.00000
    287      -0.8534      2.00000
    288      -0.8407      2.00000
    289      -0.7998      2.00000
    290      -0.7886      2.00000
    291      -0.7653      2.00000
    292      -0.7428      2.00000
    293      -0.7353      2.00000
    294      -0.7254      2.00000
    295      -0.6890      2.00000
    296      -0.6731      2.00000
    297      -0.6573      2.00000
    298      -0.6455      2.00000
    299      -0.6309      2.00000
    300      -0.6210      2.00000
    301      -0.5969      2.00000
    302      -0.5614      2.00000
    303      -0.5490      2.00000
    304      -0.5431      2.00000
    305      -0.5355      2.00000
    306      -0.4926      2.00000
    307      -0.4773      2.00000
    308      -0.4530      2.00000
    309      -0.4494      2.00000
    310      -0.4217      2.00000
    311      -0.3899      2.00000
    312      -0.3883      2.00000
    313      -0.3805      2.00000
    314      -0.3621      2.00000
    315      -0.3383      2.00000
    316      -0.3221      2.00000
    317      -0.3065      2.00000
    318      -0.2994      2.00000
    319      -0.2842      2.00000
    320      -0.2760      2.00000
    321      -0.2662      2.00000
    322      -0.2436      2.00000
    323      -0.2341      2.00000
    324      -0.2254      2.00000
    325      -0.2101      2.00000
    326      -0.2055      2.00000
    327      -0.1783      2.00000
    328      -0.1571      2.00000
    329      -0.1527      2.00000
    330      -0.1401      2.00000
    331      -0.1155      2.00000
    332      -0.1122      2.00000
    333      -0.0823      2.00000
    334      -0.0685      2.00000
    335      -0.0401      2.00000
    336      -0.0140      2.00000
    337      -0.0043      2.00000
    338       0.0145      2.00000
    339       0.0229      2.00000
    340       0.0482      2.00000
    341       0.0654      2.00000
    342       0.0733      2.00000
    343       0.0759      2.00000
    344       0.1375      2.00000
    345       0.1561      2.00000
    346       0.1617      2.00000
    347       0.2021      2.00000
    348       0.2101      2.00000
    349       0.2296      2.00000
    350       0.2449      2.00000
    351       0.2544      2.00000
    352       0.2780      2.00000
    353       0.3086      2.00000
    354       0.3354      2.00000
    355       0.3409      2.00000
    356       0.3857      2.00000
    357       0.4066      2.00000
    358       0.4312      2.00000
    359       0.4496      2.00000
    360       0.4817      2.00000
    361       0.4916      2.00000
    362       0.5184      2.00000
    363       0.5512      2.00000
    364       0.5607      2.00000
    365       0.6505      2.00000
    366       0.6824      2.00000
    367       0.6973      2.00000
    368       0.7104      2.00000
    369       0.7252      2.00000
    370       0.7581      2.00000
    371       0.8406      2.00000
    372       0.8631      2.00000
    373       0.9094      2.00000
    374       0.9450      2.00000
    375       0.9590      2.00000
    376       1.0008      2.00000
    377       1.0163      2.00000
    378       1.0413      2.00000
    379       1.0590      2.00000
    380       1.0937      2.00000
    381       1.1070      2.00000
    382       1.1278      2.00000
    383       1.1488      2.00000
    384       1.1503      2.00000
    385       1.1776      2.00000
    386       1.2129      2.00000
    387       1.2233      2.00000
    388       1.2440      2.00000
    389       1.2485      2.00000
    390       1.2590      2.00000
    391       1.2662      2.00000
    392       1.2885      2.00000
    393       1.3036      2.00000
    394       1.3288      2.00000
    395       1.3344      2.00000
    396       1.3466      2.00000
    397       1.3755      2.00000
    398       1.3814      2.00000
    399       1.3910      2.00000
    400       1.4111      2.00000
    401       1.4171      2.00000
    402       1.4335      2.00000
    403       1.4434      2.00000
    404       1.4546      2.00000
    405       1.4691      2.00000
    406       1.4838      2.00000
    407       1.4940      2.00000
    408       1.5066      2.00000
    409       1.5205      2.00000
    410       1.5339      2.00000
    411       1.5559      2.00000
    412       1.5810      2.00000
    413       1.5906      2.00000
    414       1.6122      2.00000
    415       1.6208      2.00000
    416       1.6272      2.00000
    417       1.6444      2.00000
    418       1.6667      2.00000
    419       1.6876      2.00000
    420       1.7064      2.00000
    421       1.7222      2.00000
    422       1.7472      2.00000
    423       1.7613      2.00000
    424       1.7878      2.00000
    425       1.8044      2.00000
    426       1.8212      2.00000
    427       1.8333      2.00000
    428       1.8778      2.00000
    429       1.9325      2.00000
    430       1.9682      2.00000
    431       1.9912      2.00000
    432       2.0453      2.00000
    433       7.2599      0.00000
    434       7.8713      0.00000
    435       8.0169      0.00000
    436       8.0905      0.00000
    437       8.1027      0.00000
    438       8.1323      0.00000
    439       8.2831      0.00000
    440       8.3780      0.00000
    441       8.3801      0.00000
    442       8.4402      0.00000
    443       8.4665      0.00000
    444       8.5050      0.00000
    445       8.5321      0.00000
    446       8.5798      0.00000
    447       8.6288      0.00000
    448       8.6468      0.00000
    449       8.6739      0.00000
    450       8.7073      0.00000
    451       8.7462      0.00000
    452       8.7476      0.00000
    453       8.7560      0.00000
    454       8.7856      0.00000
    455       8.8211      0.00000
    456       8.8427      0.00000
    457       8.8781      0.00000
    458       8.8933      0.00000
    459       8.9119      0.00000
    460       8.9249      0.00000
    461       8.9405      0.00000
    462       8.9452      0.00000
    463       8.9860      0.00000
    464       9.0087      0.00000
    465       9.0353      0.00000
    466       9.0387      0.00000
    467       9.0628      0.00000
    468       9.0824      0.00000
    469       9.1046      0.00000
    470       9.1145      0.00000
    471       9.1358      0.00000
    472       9.1461      0.00000
    473       9.1657      0.00000
    474       9.1782      0.00000
    475       9.1939      0.00000
    476       9.2177      0.00000
    477       9.2270      0.00000
    478       9.2453      0.00000
    479       9.2710      0.00000
    480       9.2850      0.00000
    481       9.2978      0.00000
    482       9.3107      0.00000
    483       9.3274      0.00000
    484       9.3417      0.00000
    485       9.3602      0.00000
    486       9.3647      0.00000
    487       9.3781      0.00000
    488       9.3811      0.00000
    489       9.4044      0.00000
    490       9.4226      0.00000
    491       9.4392      0.00000
    492       9.4519      0.00000
    493       9.4558      0.00000
    494       9.4929      0.00000
    495       9.5075      0.00000
    496       9.5177      0.00000
    497       9.5301      0.00000
    498       9.5530      0.00000
    499       9.5567      0.00000
    500       9.5616      0.00000
    501       9.5779      0.00000
    502       9.5945      0.00000
    503       9.5973      0.00000
    504       9.6078      0.00000
    505       9.6270      0.00000
    506       9.6351      0.00000
    507       9.6427      0.00000
    508       9.6530      0.00000
    509       9.6740      0.00000
    510       9.6916      0.00000
    511       9.6980      0.00000
    512       9.7167      0.00000
    513       9.7216      0.00000
    514       9.7427      0.00000
    515       9.7555      0.00000
    516       9.7680      0.00000
    517       9.8123      0.00000
    518       9.8283      0.00000
    519       9.8448      0.00000
    520       9.8565      0.00000
    521       9.8621      0.00000
    522       9.8828      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2787      2.00000
      3     -36.2286      2.00000
      4     -36.1853      2.00000
      5     -36.1612      2.00000
      6     -36.1321      2.00000
      7     -36.1097      2.00000
      8     -35.9558      2.00000
      9     -35.8985      2.00000
     10     -35.8780      2.00000
     11     -35.8571      2.00000
     12     -35.8106      2.00000
     13     -35.7747      2.00000
     14     -35.7558      2.00000
     15     -35.7459      2.00000
     16     -35.7368      2.00000
     17     -35.7252      2.00000
     18     -35.7129      2.00000
     19     -35.6929      2.00000
     20     -35.6833      2.00000
     21     -35.6618      2.00000
     22     -35.5383      2.00000
     23     -35.5340      2.00000
     24     -35.5280      2.00000
     25     -35.5205      2.00000
     26     -35.4978      2.00000
     27     -35.4958      2.00000
     28     -35.4312      2.00000
     29     -35.4290      2.00000
     30     -35.4255      2.00000
     31     -18.8412      2.00000
     32     -18.6584      2.00000
     33     -18.6090      2.00000
     34     -18.3911      2.00000
     35     -18.3788      2.00000
     36     -18.3387      2.00000
     37     -18.2921      2.00000
     38     -18.2734      2.00000
     39     -18.2351      2.00000
     40     -18.2079      2.00000
     41     -18.1159      2.00000
     42     -18.1002      2.00000
     43     -18.0379      2.00000
     44     -18.0364      2.00000
     45     -18.0178      2.00000
     46     -17.9986      2.00000
     47     -17.9788      2.00000
     48     -17.9088      2.00000
     49     -17.8503      2.00000
     50     -17.6749      2.00000
     51     -17.5786      2.00000
     52     -17.5549      2.00000
     53     -17.5278      2.00000
     54     -17.5149      2.00000
     55     -17.4786      2.00000
     56     -17.4162      2.00000
     57     -17.4020      2.00000
     58     -17.3812      2.00000
     59     -17.3548      2.00000
     60     -17.3394      2.00000
     61     -17.3279      2.00000
     62     -17.3136      2.00000
     63     -17.2902      2.00000
     64     -17.2395      2.00000
     65     -17.2176      2.00000
     66     -17.2149      2.00000
     67     -17.2098      2.00000
     68     -17.1917      2.00000
     69     -17.1783      2.00000
     70     -17.1768      2.00000
     71     -17.1639      2.00000
     72     -17.1392      2.00000
     73     -17.1279      2.00000
     74     -17.1134      2.00000
     75     -17.0870      2.00000
     76     -17.0755      2.00000
     77     -17.0632      2.00000
     78     -17.0420      2.00000
     79     -17.0336      2.00000
     80     -17.0218      2.00000
     81     -17.0147      2.00000
     82     -17.0088      2.00000
     83     -16.9980      2.00000
     84     -16.9833      2.00000
     85     -16.9722      2.00000
     86     -16.9655      2.00000
     87     -16.9553      2.00000
     88     -16.9528      2.00000
     89     -16.9488      2.00000
     90     -16.9320      2.00000
     91     -16.9228      2.00000
     92     -16.9164      2.00000
     93     -16.9006      2.00000
     94     -16.8952      2.00000
     95     -16.8847      2.00000
     96     -16.8653      2.00000
     97     -16.8604      2.00000
     98     -16.8484      2.00000
     99     -16.8356      2.00000
    100     -16.8275      2.00000
    101     -16.8208      2.00000
    102     -16.8048      2.00000
    103     -16.7920      2.00000
    104     -16.7849      2.00000
    105     -16.7787      2.00000
    106     -16.7755      2.00000
    107     -16.7678      2.00000
    108     -16.7636      2.00000
    109     -16.7421      2.00000
    110     -16.7350      2.00000
    111     -16.7279      2.00000
    112     -16.7192      2.00000
    113     -16.7080      2.00000
    114     -16.6982      2.00000
    115     -16.6972      2.00000
    116     -16.6799      2.00000
    117     -16.6754      2.00000
    118     -16.6710      2.00000
    119     -16.6488      2.00000
    120     -16.6397      2.00000
    121     -16.6224      2.00000
    122     -16.6142      2.00000
    123     -16.5963      2.00000
    124     -16.5904      2.00000
    125     -16.5830      2.00000
    126     -16.5693      2.00000
    127     -16.5639      2.00000
    128     -16.5504      2.00000
    129     -16.5428      2.00000
    130     -16.5400      2.00000
    131     -16.5302      2.00000
    132     -16.4835      2.00000
    133     -16.4657      2.00000
    134     -16.4307      2.00000
    135     -16.4288      2.00000
    136     -16.3979      2.00000
    137     -16.3974      2.00000
    138     -16.3633      2.00000
    139     -16.3335      2.00000
    140     -15.8575      2.00000
    141     -15.7391      2.00000
    142     -15.7266      2.00000
    143     -15.6733      2.00000
    144     -15.5913      2.00000
    145     -15.5522      2.00000
    146     -15.5358      2.00000
    147     -15.4817      2.00000
    148     -15.4523      2.00000
    149     -15.4088      2.00000
    150     -15.4072      2.00000
    151     -15.3735      2.00000
    152     -15.3560      2.00000
    153     -15.3412      2.00000
    154     -15.3329      2.00000
    155     -15.3232      2.00000
    156     -15.2903      2.00000
    157     -15.2745      2.00000
    158     -15.2403      2.00000
    159     -15.2184      2.00000
    160     -15.2073      2.00000
    161     -15.2047      2.00000
    162     -15.1953      2.00000
    163     -15.1905      2.00000
    164     -15.1733      2.00000
    165     -15.1694      2.00000
    166     -15.1678      2.00000
    167     -15.1611      2.00000
    168     -15.1311      2.00000
    169     -15.1081      2.00000
    170     -15.0934      2.00000
    171     -15.0811      2.00000
    172     -15.0687      2.00000
    173     -15.0462      2.00000
    174     -15.0418      2.00000
    175     -15.0246      2.00000
    176     -15.0071      2.00000
    177     -14.9955      2.00000
    178     -14.9828      2.00000
    179     -14.9778      2.00000
    180     -14.9577      2.00000
    181     -14.9342      2.00000
    182     -14.9202      2.00000
    183     -14.9131      2.00000
    184     -14.8894      2.00000
    185     -14.8867      2.00000
    186     -14.8635      2.00000
    187     -14.8566      2.00000
    188     -14.8444      2.00000
    189     -14.8236      2.00000
    190     -14.8187      2.00000
    191     -14.7908      2.00000
    192     -14.7661      2.00000
    193     -14.7551      2.00000
    194     -14.7322      2.00000
    195     -14.7228      2.00000
    196     -14.5515      2.00000
    197     -14.5298      2.00000
    198     -14.4537      2.00000
    199      -6.4929      2.00000
    200      -5.4349      2.00000
    201      -5.3535      2.00000
    202      -5.2456      2.00000
    203      -5.0806      2.00000
    204      -5.0795      2.00000
    205      -4.9867      2.00000
    206      -4.9670      2.00000
    207      -4.9647      2.00000
    208      -4.9336      2.00000
    209      -4.8770      2.00000
    210      -4.7974      2.00000
    211      -4.7907      2.00000
    212      -4.7489      2.00000
    213      -4.7078      2.00000
    214      -4.6740      2.00000
    215      -4.6594      2.00000
    216      -4.5987      2.00000
    217      -4.5350      2.00000
    218      -3.6818      2.00000
    219      -3.4488      2.00000
    220      -3.3971      2.00000
    221      -3.2753      2.00000
    222      -3.2410      2.00000
    223      -3.1583      2.00000
    224      -3.1076      2.00000
    225      -3.0976      2.00000
    226      -3.0798      2.00000
    227      -3.0741      2.00000
    228      -3.0148      2.00000
    229      -2.9980      2.00000
    230      -2.9775      2.00000
    231      -2.9574      2.00000
    232      -2.9348      2.00000
    233      -2.9191      2.00000
    234      -2.9008      2.00000
    235      -2.8643      2.00000
    236      -2.8267      2.00000
    237      -2.8171      2.00000
    238      -2.7874      2.00000
    239      -2.7629      2.00000
    240      -2.7507      2.00000
    241      -2.7450      2.00000
    242      -2.7311      2.00000
    243      -2.7184      2.00000
    244      -2.7037      2.00000
    245      -2.6959      2.00000
    246      -2.6669      2.00000
    247      -2.6604      2.00000
    248      -2.6323      2.00000
    249      -2.6160      2.00000
    250      -2.5922      2.00000
    251      -2.5761      2.00000
    252      -2.5688      2.00000
    253      -2.5563      2.00000
    254      -2.5513      2.00000
    255      -2.5101      2.00000
    256      -2.4924      2.00000
    257      -2.4748      2.00000
    258      -2.4408      2.00000
    259      -2.4122      2.00000
    260      -2.3960      2.00000
    261      -2.3888      2.00000
    262      -2.3751      2.00000
    263      -2.3412      2.00000
    264      -2.3332      2.00000
    265      -2.3000      2.00000
    266      -2.2807      2.00000
    267      -2.2536      2.00000
    268      -2.2217      2.00000
    269      -2.2028      2.00000
    270      -2.1860      2.00000
    271      -2.1805      2.00000
    272      -2.1460      2.00000
    273      -2.1198      2.00000
    274      -2.0778      2.00000
    275      -2.0164      2.00000
    276      -1.9366      2.00000
    277      -1.6248      2.00000
    278      -1.5401      2.00000
    279      -1.2262      2.00000
    280      -1.1340      2.00000
    281      -1.0830      2.00000
    282      -1.0426      2.00000
    283      -0.9827      2.00000
    284      -0.9749      2.00000
    285      -0.9540      2.00000
    286      -0.8997      2.00000
    287      -0.8685      2.00000
    288      -0.8180      2.00000
    289      -0.8080      2.00000
    290      -0.7845      2.00000
    291      -0.7673      2.00000
    292      -0.7618      2.00000
    293      -0.7190      2.00000
    294      -0.7162      2.00000
    295      -0.6972      2.00000
    296      -0.6848      2.00000
    297      -0.6752      2.00000
    298      -0.6491      2.00000
    299      -0.6297      2.00000
    300      -0.6216      2.00000
    301      -0.6094      2.00000
    302      -0.5577      2.00000
    303      -0.5469      2.00000
    304      -0.5379      2.00000
    305      -0.5215      2.00000
    306      -0.4912      2.00000
    307      -0.4684      2.00000
    308      -0.4556      2.00000
    309      -0.4415      2.00000
    310      -0.4251      2.00000
    311      -0.3817      2.00000
    312      -0.3784      2.00000
    313      -0.3738      2.00000
    314      -0.3551      2.00000
    315      -0.3459      2.00000
    316      -0.3186      2.00000
    317      -0.3094      2.00000
    318      -0.2975      2.00000
    319      -0.2889      2.00000
    320      -0.2776      2.00000
    321      -0.2655      2.00000
    322      -0.2459      2.00000
    323      -0.2347      2.00000
    324      -0.2234      2.00000
    325      -0.2120      2.00000
    326      -0.2070      2.00000
    327      -0.1803      2.00000
    328      -0.1678      2.00000
    329      -0.1401      2.00000
    330      -0.1290      2.00000
    331      -0.1234      2.00000
    332      -0.1156      2.00000
    333      -0.0888      2.00000
    334      -0.0661      2.00000
    335      -0.0560      2.00000
    336      -0.0141      2.00000
    337       0.0071      2.00000
    338       0.0119      2.00000
    339       0.0288      2.00000
    340       0.0466      2.00000
    341       0.0745      2.00000
    342       0.0833      2.00000
    343       0.0885      2.00000
    344       0.1234      2.00000
    345       0.1575      2.00000
    346       0.1696      2.00000
    347       0.1987      2.00000
    348       0.2148      2.00000
    349       0.2230      2.00000
    350       0.2451      2.00000
    351       0.2518      2.00000
    352       0.2798      2.00000
    353       0.3045      2.00000
    354       0.3364      2.00000
    355       0.3498      2.00000
    356       0.3843      2.00000
    357       0.4078      2.00000
    358       0.4246      2.00000
    359       0.4541      2.00000
    360       0.4775      2.00000
    361       0.4931      2.00000
    362       0.5263      2.00000
    363       0.5512      2.00000
    364       0.5557      2.00000
    365       0.6516      2.00000
    366       0.6596      2.00000
    367       0.6801      2.00000
    368       0.7075      2.00000
    369       0.7235      2.00000
    370       0.8162      2.00000
    371       0.8414      2.00000
    372       0.8661      2.00000
    373       0.9123      2.00000
    374       0.9227      2.00000
    375       0.9561      2.00000
    376       0.9993      2.00000
    377       1.0194      2.00000
    378       1.0448      2.00000
    379       1.0480      2.00000
    380       1.0782      2.00000
    381       1.0891      2.00000
    382       1.1039      2.00000
    383       1.1480      2.00000
    384       1.1739      2.00000
    385       1.1979      2.00000
    386       1.2110      2.00000
    387       1.2255      2.00000
    388       1.2437      2.00000
    389       1.2496      2.00000
    390       1.2584      2.00000
    391       1.2724      2.00000
    392       1.2839      2.00000
    393       1.2954      2.00000
    394       1.3281      2.00000
    395       1.3414      2.00000
    396       1.3472      2.00000
    397       1.3728      2.00000
    398       1.3954      2.00000
    399       1.3956      2.00000
    400       1.4071      2.00000
    401       1.4182      2.00000
    402       1.4316      2.00000
    403       1.4337      2.00000
    404       1.4653      2.00000
    405       1.4723      2.00000
    406       1.4804      2.00000
    407       1.5101      2.00000
    408       1.5146      2.00000
    409       1.5235      2.00000
    410       1.5344      2.00000
    411       1.5569      2.00000
    412       1.5733      2.00000
    413       1.5978      2.00000
    414       1.6095      2.00000
    415       1.6156      2.00000
    416       1.6249      2.00000
    417       1.6465      2.00000
    418       1.6636      2.00000
    419       1.6928      2.00000
    420       1.7014      2.00000
    421       1.7135      2.00000
    422       1.7364      2.00000
    423       1.7666      2.00000
    424       1.7816      2.00000
    425       1.8051      2.00000
    426       1.8201      2.00000
    427       1.8387      2.00000
    428       1.8734      2.00000
    429       1.9346      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0453      2.00000
    433       7.2103      0.00000
    434       7.9299      0.00000
    435       7.9923      0.00000
    436       8.0627      0.00000
    437       8.1034      0.00000
    438       8.1366      0.00000
    439       8.2707      0.00000
    440       8.3357      0.00000
    441       8.3979      0.00000
    442       8.4708      0.00000
    443       8.4924      0.00000
    444       8.5157      0.00000
    445       8.5661      0.00000
    446       8.6017      0.00000
    447       8.6071      0.00000
    448       8.6317      0.00000
    449       8.6643      0.00000
    450       8.6930      0.00000
    451       8.7115      0.00000
    452       8.7415      0.00000
    453       8.7635      0.00000
    454       8.8037      0.00000
    455       8.8240      0.00000
    456       8.8472      0.00000
    457       8.8553      0.00000
    458       8.8801      0.00000
    459       8.8974      0.00000
    460       8.9456      0.00000
    461       8.9609      0.00000
    462       8.9768      0.00000
    463       8.9969      0.00000
    464       9.0165      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0545      0.00000
    468       9.0933      0.00000
    469       9.1086      0.00000
    470       9.1383      0.00000
    471       9.1464      0.00000
    472       9.1609      0.00000
    473       9.1883      0.00000
    474       9.1944      0.00000
    475       9.2173      0.00000
    476       9.2247      0.00000
    477       9.2322      0.00000
    478       9.2402      0.00000
    479       9.2511      0.00000
    480       9.2654      0.00000
    481       9.2959      0.00000
    482       9.3035      0.00000
    483       9.3320      0.00000
    484       9.3446      0.00000
    485       9.3604      0.00000
    486       9.3664      0.00000
    487       9.3701      0.00000
    488       9.3934      0.00000
    489       9.4023      0.00000
    490       9.4099      0.00000
    491       9.4258      0.00000
    492       9.4331      0.00000
    493       9.4667      0.00000
    494       9.4752      0.00000
    495       9.4987      0.00000
    496       9.5221      0.00000
    497       9.5401      0.00000
    498       9.5453      0.00000
    499       9.5685      0.00000
    500       9.5745      0.00000
    501       9.5861      0.00000
    502       9.5980      0.00000
    503       9.6000      0.00000
    504       9.6146      0.00000
    505       9.6289      0.00000
    506       9.6492      0.00000
    507       9.6539      0.00000
    508       9.6664      0.00000
    509       9.6866      0.00000
    510       9.7002      0.00000
    511       9.7053      0.00000
    512       9.7161      0.00000
    513       9.7235      0.00000
    514       9.7421      0.00000
    515       9.7592      0.00000
    516       9.7816      0.00000
    517       9.8017      0.00000
    518       9.8099      0.00000
    519       9.8273      0.00000
    520       9.8515      0.00000
    521       9.8613      0.00000
    522       9.8729      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.20381-16759.43933-15823.55787     8.64368    -2.91578   -53.14205
  Hartree  5565.33054  5662.09669  6098.57865     5.73652     4.13759   -25.43738
  E(xc)   -4054.07217 -4053.37989 -4049.02390     0.14205    -0.24916    -0.11579
  Local   -1895.22089 -2167.08250 -3466.75167   -10.24523    -8.31424    72.79595
  n-local -2183.64601 -2183.07066 -2200.07519     0.37826     0.99830    -0.75957
  augment  1164.21872  1163.42622  1164.52239    -0.34842     0.29047     0.49780
  Kinetic 15141.18681 15123.60276 15063.56482    -7.32616     4.92107     5.97398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50332   -49.94322   -48.83930    -3.01930    -1.13175    -0.18706
  in kB     -47.43009   -48.83813   -47.75863    -2.95249    -1.10671    -0.18292
  external pressure =      -48.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.371E+01 0.101E+03   -.113E+03 0.594E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.110E-03 -.121E-03 -.110E-03
   0.971E+02 0.456E+01 0.982E+02   -.117E+03 0.343E+01 -.125E+03   0.201E+02 -.799E+01 0.265E+02   0.181E-03 0.274E-03 -.283E-04
   0.107E+03 0.842E+01 0.907E+02   -.125E+03 0.173E+01 -.116E+03   0.178E+02 -.102E+02 0.256E+02   -.287E-03 -.313E-04 0.130E-03
   -.887E+02 0.435E+01 -.978E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   0.589E-05 -.653E-04 0.147E-04
   -.113E+03 0.393E+01 -.106E+03   0.132E+03 -.130E+02 0.133E+03   -.191E+02 0.904E+01 -.274E+02   0.419E-03 0.449E-03 0.238E-04
   -.898E+02 -.124E+01 -.994E+02   0.107E+03 -.932E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   0.703E-04 -.773E-04 -.116E-03
   -.503E+02 0.787E+02 0.101E+03   0.512E+02 -.986E+02 -.127E+03   -.894E+00 0.199E+02 0.265E+02   -.313E-04 -.348E-04 -.143E-03
   -.549E+02 0.760E+02 0.994E+02   0.585E+02 -.966E+02 -.127E+03   -.363E+01 0.206E+02 0.271E+02   -.196E-03 0.103E-03 0.488E-04
   -.635E+02 0.899E+02 0.846E+02   0.639E+02 -.110E+03 -.110E+03   -.369E+00 0.202E+02 0.249E+02   0.317E-03 0.723E-05 0.314E-04
   0.400E+02 -.737E+02 -.100E+03   -.389E+02 0.933E+02 0.127E+03   -.115E+01 -.196E+02 -.266E+02   -.290E-03 -.518E-04 -.117E-04
   0.678E+02 -.887E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.293E+01 -.206E+02 -.275E+02   -.415E-03 0.103E-03 -.221E-04
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.464E+00 -.197E+02 -.275E+02   -.159E-03 -.147E-04 -.740E-04
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.983E+01 0.269E+02   -.112E-04 -.143E-03 -.187E-03
   -.356E+02 -.834E+02 0.988E+02   0.523E+02 0.926E+02 -.127E+03   -.167E+02 -.914E+01 0.279E+02   0.181E-04 0.235E-03 0.174E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.845E+01 0.264E+02   0.226E-04 -.277E-03 0.378E-04
   0.407E+02 0.690E+02 -.104E+03   -.578E+02 -.765E+02 0.132E+03   0.170E+02 0.751E+01 -.272E+02   -.881E-04 -.140E-03 0.152E-03
   0.556E+02 0.699E+02 -.101E+03   -.737E+02 -.769E+02 0.130E+03   0.182E+02 0.708E+01 -.286E+02   0.389E-03 0.139E-02 0.670E-03
   0.413E+02 0.763E+02 -.101E+03   -.585E+02 -.850E+02 0.129E+03   0.173E+02 0.866E+01 -.279E+02   -.832E-04 0.727E-04 -.401E-04
   -.913E+02 -.524E+01 0.101E+03   0.108E+03 -.401E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.246E-04 -.120E-03 -.141E-03
   -.100E+03 -.744E+00 0.982E+02   0.116E+03 -.878E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   -.518E-05 0.244E-03 0.439E-04
   -.912E+02 -.749E+00 0.104E+03   0.108E+03 -.889E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.170E-03 -.593E-04 -.886E-04
   0.856E+02 0.894E+00 -.102E+03   -.102E+03 0.963E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.279E-04 -.141E-03 -.896E-04
   0.892E+02 0.193E+01 -.913E+02   -.104E+03 0.874E+01 0.119E+03   0.149E+02 -.107E+02 -.273E+02   -.436E-03 -.108E-05 0.118E-03
   0.847E+02 0.617E+01 -.100E+03   -.101E+03 0.369E+01 0.129E+03   0.163E+02 -.987E+01 -.281E+02   -.249E-04 -.324E-04 0.711E-05
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.983E+02 -.127E+03   0.461E-01 -.199E+02 0.272E+02   -.224E-03 0.453E-05 -.665E-04
   0.578E+02 -.820E+02 0.995E+02   -.578E+02 0.102E+03 -.128E+03   -.224E-01 -.196E+02 0.283E+02   -.910E-04 0.775E-04 0.922E-04
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.138E+00 -.196E+02 0.266E+02   0.359E-04 0.253E-04 -.581E-04
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.140E+01 0.194E+02 -.272E+02   -.143E-03 -.443E-04 -.790E-04
   -.496E+02 0.809E+02 -.846E+02   0.465E+02 -.100E+03 0.110E+03   0.309E+01 0.195E+02 -.255E+02   0.511E-03 -.191E-03 0.993E-04
   -.503E+02 0.768E+02 -.990E+02   0.496E+02 -.968E+02 0.127E+03   0.612E+00 0.200E+02 -.281E+02   -.200E-03 -.101E-03 -.884E-04
   0.431E+02 0.842E+02 0.100E+03   -.601E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.465E-04 -.196E-04 -.466E-04
   0.520E+02 0.612E+02 0.108E+03   -.673E+02 -.707E+02 -.134E+03   0.153E+02 0.956E+01 0.261E+02   -.208E-03 -.452E-03 0.329E-03
   0.464E+02 0.811E+02 0.995E+02   -.637E+02 -.914E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.397E-04 -.244E-03 -.342E-04
   -.448E+02 -.765E+02 -.100E+03   0.625E+02 0.858E+02 0.127E+03   -.176E+02 -.933E+01 -.269E+02   0.402E-04 0.106E-03 -.136E-03
   -.497E+02 -.795E+02 -.104E+03   0.678E+02 0.887E+02 0.130E+03   -.182E+02 -.916E+01 -.254E+02   0.274E-03 -.321E-03 0.385E-04
   -.411E+02 -.843E+02 -.975E+02   0.586E+02 0.956E+02 0.125E+03   -.175E+02 -.113E+02 -.276E+02   0.910E-04 0.448E-03 -.180E-03
   -.647E+02 -.236E+02 -.163E+01   0.905E+02 0.428E+02 0.202E+01   -.258E+02 -.191E+02 -.392E+00   0.761E-05 0.528E-04 -.139E-03
   -.734E+02 -.266E+02 -.114E+02   0.993E+02 0.457E+02 0.129E+02   -.259E+02 -.191E+02 -.149E+01   0.296E-03 -.348E-03 0.176E-03
   -.638E+02 -.251E+02 -.244E-01   0.898E+02 0.441E+02 0.493E+00   -.260E+02 -.190E+02 -.460E+00   -.592E-04 -.102E-03 0.168E-03
   0.615E+02 0.242E+02 0.246E+01   -.873E+02 -.431E+02 -.299E+01   0.258E+02 0.189E+02 0.534E+00   0.128E-03 0.604E-05 -.368E-04
   0.750E+02 0.198E+02 0.249E+00   -.987E+02 -.414E+02 -.646E+00   0.237E+02 0.216E+02 0.392E+00   0.449E-03 -.283E-03 -.258E-04
   0.646E+02 0.228E+02 0.377E+01   -.904E+02 -.419E+02 -.382E+01   0.257E+02 0.191E+02 0.455E-01   0.124E-05 -.175E-04 -.150E-03
   0.524E+02 -.412E+02 -.159E+01   -.819E+02 0.539E+02 0.177E+01   0.295E+02 -.127E+02 -.182E+00   -.731E-04 -.858E-04 -.217E-03
   0.530E+02 -.366E+02 -.646E+01   -.824E+02 0.504E+02 0.623E+01   0.294E+02 -.138E+02 0.230E+00   -.207E-03 -.379E-03 -.192E-04
   0.506E+02 -.508E+02 0.288E+01   -.799E+02 0.637E+02 -.235E+01   0.293E+02 -.129E+02 -.535E+00   -.162E-04 -.811E-04 0.430E-04
   -.523E+02 0.467E+02 0.202E+01   0.816E+02 -.594E+02 -.238E+01   -.293E+02 0.127E+02 0.367E+00   -.917E-04 -.108E-03 -.896E-04
   -.601E+02 0.195E+02 0.442E+01   0.908E+02 -.307E+02 -.484E+01   -.307E+02 0.113E+02 0.425E+00   -.680E-04 0.212E-03 0.202E-03
   -.522E+02 0.424E+02 0.328E+01   0.816E+02 -.553E+02 -.331E+01   -.294E+02 0.128E+02 0.301E-01   -.239E-04 -.199E-03 -.101E-03
   0.115E+02 0.664E+02 0.440E+01   -.773E+01 -.982E+02 -.478E+01   -.375E+01 0.318E+02 0.377E+00   -.156E-03 -.986E-04 -.162E-03
   0.104E+02 0.700E+02 0.305E+01   -.578E+01 -.102E+03 -.375E+01   -.460E+01 0.317E+02 0.705E+00   -.205E-03 -.509E-04 0.112E-03
   0.939E+01 0.708E+02 0.110E+02   -.561E+01 -.103E+03 -.115E+02   -.379E+01 0.320E+02 0.540E+00   -.303E-03 0.621E-05 -.822E-04
   -.918E+01 -.697E+02 -.789E+01   0.572E+01 0.102E+03 0.869E+01   0.345E+01 -.321E+02 -.803E+00   -.132E-03 -.288E-04 -.227E-04
   0.134E+02 -.570E+02 -.498E+01   -.208E+02 0.882E+02 0.520E+01   0.735E+01 -.312E+02 -.219E+00   0.829E-04 0.612E-04 0.751E-04
   -.110E+02 -.659E+02 -.265E+01   0.721E+01 0.977E+02 0.332E+01   0.374E+01 -.318E+02 -.669E+00   -.110E-03 0.759E-06 -.372E-04
   -.860E+02 0.133E+02 0.579E+01   0.114E+03 0.150E+01 -.682E+01   -.285E+02 -.148E+02 0.103E+01   0.442E-05 -.716E-04 -.188E-03
   -.835E+02 0.669E+01 0.186E+02   0.111E+03 0.888E+01 -.219E+02   -.280E+02 -.156E+02 0.332E+01   -.232E-04 -.514E-04 0.288E-03
   -.873E+02 0.174E+02 0.522E+01   0.116E+03 -.241E+01 -.582E+01   -.285E+02 -.150E+02 0.594E+00   0.278E-04 -.516E-04 -.120E-03
   0.861E+02 -.135E+02 -.421E+01   -.115E+03 -.124E+01 0.406E+01   0.286E+02 0.147E+02 0.146E+00   -.656E-04 -.975E-04 -.197E-04
   0.657E+02 0.104E+02 -.200E+02   -.920E+02 -.270E+02 0.221E+02   0.262E+02 0.167E+02 -.211E+01   -.215E-03 0.663E-04 0.231E-03
   0.852E+02 -.121E+02 0.295E+01   -.114E+03 -.271E+01 -.306E+01   0.285E+02 0.148E+02 0.114E+00   -.366E-04 -.480E-04 -.158E-05
   0.319E+02 -.809E+02 0.541E+01   -.589E+02 0.982E+02 -.643E+01   0.270E+02 -.172E+02 0.102E+01   -.191E-04 -.362E-04 -.155E-03
   0.310E+02 -.777E+02 0.597E+01   -.582E+02 0.948E+02 -.855E+01   0.272E+02 -.171E+02 0.259E+01   0.104E-03 -.126E-03 0.343E-03
   0.321E+02 -.870E+02 0.512E+01   -.594E+02 0.104E+03 -.570E+01   0.273E+02 -.175E+02 0.584E+00   0.212E-04 -.120E-03 -.285E-04
   -.333E+02 0.827E+02 -.242E+01   0.604E+02 -.100E+03 0.201E+01   -.271E+02 0.175E+02 0.413E+00   -.804E-04 -.868E-04 0.561E-04
   -.553E+02 0.518E+02 -.211E+01   0.834E+02 -.654E+02 0.300E+01   -.281E+02 0.135E+02 -.893E+00   -.338E-04 -.110E-03 0.656E-04
   -.320E+02 0.799E+02 0.137E+01   0.591E+02 -.971E+02 -.133E+01   -.271E+02 0.172E+02 -.400E-01   -.599E-04 -.455E-04 -.465E-04
   0.550E+02 0.674E+02 -.243E+01   -.564E+02 -.994E+02 0.247E+01   0.140E+01 0.320E+02 -.365E-01   0.799E-06 -.101E-04 -.104E-03
   0.654E+02 0.695E+02 -.102E+02   -.680E+02 -.102E+03 0.105E+02   0.259E+01 0.322E+02 -.369E+00   -.711E-04 -.295E-03 -.777E-04
   0.545E+02 0.640E+02 -.726E+01   -.558E+02 -.960E+02 0.896E+01   0.133E+01 0.320E+02 -.168E+01   0.883E-05 -.169E-03 0.294E-03
   -.516E+02 -.671E+02 0.970E+01   0.530E+02 0.990E+02 -.118E+02   -.134E+01 -.320E+02 0.211E+01   -.656E-04 -.522E-04 -.121E-03
   -.419E+02 -.671E+02 0.210E+02   0.421E+02 0.990E+02 -.256E+02   -.212E+00 -.319E+02 0.455E+01   0.156E-03 -.528E-03 -.308E-03
   -.546E+02 -.687E+02 0.993E+01   0.560E+02 0.101E+03 -.111E+02   -.142E+01 -.321E+02 0.112E+01   0.103E-05 -.220E-04 -.206E-03
   -.109E+00 0.219E+00 0.311E+02   0.298E+00 0.227E+00 -.640E+02   -.192E+00 -.448E+00 0.329E+02   -.210E-04 -.869E-04 -.122E-03
   -.581E+01 -.902E+01 0.190E+02   0.921E+01 0.167E+02 -.511E+02   -.339E+01 -.772E+01 0.321E+02   0.420E-03 0.655E-03 0.187E-03
   0.217E+01 0.309E+01 0.515E+02   -.204E+01 -.252E+01 -.843E+02   -.125E+00 -.568E+00 0.328E+02   0.974E-04 0.121E-03 -.514E-03
   -.549E+00 -.477E+00 0.284E+02   0.111E+01 0.162E+01 -.612E+02   -.562E+00 -.114E+01 0.328E+02   0.149E-04 0.173E-05 -.189E-03
   0.401E+02 0.912E+02 -.680E+00   -.514E+02 -.122E+03 -.194E+02   0.113E+02 0.313E+02 0.201E+02   0.437E-03 0.753E-03 0.880E-04
   0.330E+00 0.834E-01 0.351E+02   -.264E+00 0.359E+00 -.680E+02   -.671E-01 -.444E+00 0.329E+02   0.155E-04 -.287E-04 0.229E-04
   0.106E+03 0.459E+02 0.448E+01   -.104E+03 -.468E+02 -.438E+01   -.190E+01 0.817E+00 -.101E+00   -.823E-04 -.990E-04 -.348E-03
   0.994E+02 0.343E+02 -.225E+02   -.975E+02 -.352E+02 0.214E+02   -.190E+01 0.923E+00 0.109E+01   -.285E-03 -.559E-04 0.908E-03
   0.115E+03 0.520E+02 0.210E+02   -.113E+03 -.528E+02 -.201E+02   -.186E+01 0.762E+00 -.882E+00   -.500E-04 -.161E-04 -.205E-03
   -.108E+03 -.484E+02 -.441E+01   0.106E+03 0.492E+02 0.394E+01   0.199E+01 -.755E+00 0.464E+00   0.702E-04 0.460E-04 -.222E-03
   -.117E+03 -.756E+02 -.100E+02   0.114E+03 0.744E+02 0.100E+02   0.295E+01 0.114E+01 0.285E-01   0.698E-03 0.356E-03 0.244E-03
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.173E+02   0.201E+01 -.784E+00 -.561E+00   -.628E-04 0.813E-05 -.120E-03
   -.966E+02 0.693E+02 0.523E+01   0.963E+02 -.672E+02 -.518E+01   0.344E+00 -.208E+01 -.436E-01   -.414E-04 0.891E-04 -.207E-03
   -.935E+02 0.643E+02 -.177E+02   0.934E+02 -.625E+02 0.167E+02   0.203E+00 -.178E+01 0.106E+01   0.252E-03 0.145E-03 0.683E-04
   -.985E+02 0.795E+02 0.287E+02   0.983E+02 -.774E+02 -.279E+02   0.118E+00 -.206E+01 -.803E+00   -.335E-04 0.174E-03 -.148E-04
   0.910E+02 -.711E+02 -.133E+01   -.907E+02 0.689E+02 0.114E+01   -.287E+00 0.212E+01 0.188E+00   -.185E-03 0.542E-04 -.521E-04
   0.109E+03 -.366E+02 -.616E+01   -.107E+03 0.348E+02 0.635E+01   -.232E+01 0.182E+01 -.184E+00   -.510E-03 0.188E-04 -.609E-04
   0.953E+02 -.698E+02 0.133E+02   -.950E+02 0.677E+02 -.128E+02   -.314E+00 0.212E+01 -.526E+00   -.514E-04 0.585E-04 -.337E-03
   -.114E+02 -.118E+03 0.629E+01   0.974E+01 0.117E+03 -.617E+01   0.163E+01 0.135E+01 -.122E+00   0.653E-05 0.286E-04 -.193E-03
   -.889E+01 -.115E+03 -.167E+02   0.746E+01 0.114E+03 0.160E+02   0.142E+01 0.144E+01 0.675E+00   -.539E-05 0.130E-04 0.223E-03
   -.759E+01 -.121E+03 0.355E+02   0.595E+01 0.119E+03 -.345E+02   0.164E+01 0.122E+01 -.101E+01   0.121E-03 0.111E-03 -.223E-03
   0.136E+02 0.112E+03 -.507E+01   -.120E+02 -.111E+03 0.466E+01   -.166E+01 -.129E+01 0.408E+00   -.188E-04 0.105E-03 0.604E-05
   -.489E+02 0.107E+03 -.721E+01   0.478E+02 -.105E+03 0.710E+01   0.116E+01 -.272E+01 0.111E+00   0.781E-03 -.795E-04 0.205E-03
   0.115E+02 0.117E+03 0.128E+02   -.990E+01 -.116E+03 -.123E+02   -.163E+01 -.130E+01 -.473E+00   0.159E-04 0.194E-04 -.238E-04
   0.554E+01 0.634E+01 -.702E+02   -.534E+01 -.624E+01 0.697E+02   -.204E+00 -.101E+00 0.495E+00   -.110E-03 -.348E-03 0.189E-03
   -.976E+01 -.103E+02 -.302E+02   0.944E+01 0.999E+01 0.312E+02   0.331E+00 0.277E+00 -.979E+00   -.342E-03 -.270E-03 0.423E-03
   0.267E+01 -.114E+00 -.451E+02   -.261E+01 0.106E+00 0.455E+02   -.659E-01 0.296E-02 -.416E+00   -.591E-04 -.158E-03 -.308E-03
   0.189E+00 0.123E+02 0.364E+02   -.662E-01 -.121E+02 -.372E+02   -.120E+00 -.268E+00 0.791E+00   0.135E-03 -.173E-03 0.152E-03
   0.216E+01 -.660E+01 0.666E+02   -.251E+01 0.669E+01 -.657E+02   0.347E+00 -.925E-01 -.930E+00   0.152E-03 -.171E-03 0.355E-03
   -.150E+01 -.472E+00 0.587E+02   0.149E+01 0.480E+00 -.585E+02   0.145E-01 -.703E-02 -.146E+00   0.883E-04 -.171E-03 -.261E-03
   0.421E+01 -.385E-01 -.602E+02   -.409E+01 0.177E-01 0.600E+02   -.121E+00 0.166E-01 0.184E+00   0.640E-04 -.181E-03 -.212E-03
   0.102E+02 -.170E+02 -.648E+02   -.104E+02 0.168E+02 0.640E+02   0.233E+00 0.230E+00 0.774E+00   0.109E-03 -.129E-03 0.143E-03
   0.408E+01 -.231E+01 -.375E+02   -.404E+01 0.229E+01 0.383E+02   -.460E-01 0.151E-01 -.846E+00   -.545E-04 -.300E-03 -.104E-03
   -.429E+01 0.414E+01 0.444E+02   0.426E+01 -.409E+01 -.448E+02   0.284E-01 -.524E-01 0.443E+00   -.134E-03 -.206E-03 -.216E-03
   -.622E+01 0.225E+02 0.295E+02   0.636E+01 -.224E+02 -.304E+02   -.136E+00 -.945E-01 0.972E+00   -.571E-03 -.251E-03 -.188E-03
   -.488E+01 -.235E+01 0.707E+02   0.473E+01 0.237E+01 -.701E+02   0.144E+00 -.761E-02 -.539E+00   0.145E-04 -.956E-04 -.266E-04
   0.103E+02 0.414E+02 0.217E+01   -.114E+02 -.406E+02 -.200E+01   0.102E+01 -.749E+00 -.172E+00   0.943E-04 0.175E-03 -.596E-04
   0.120E+02 0.382E+02 0.505E+01   -.130E+02 -.376E+02 -.508E+01   0.103E+01 -.641E+00 0.243E-01   -.194E-03 0.142E-03 0.182E-03
   0.860E+01 0.457E+02 0.273E+01   -.958E+01 -.449E+02 -.226E+01   0.976E+00 -.777E+00 -.474E+00   0.531E-04 0.212E-03 0.357E-03
   -.712E+01 -.428E+02 -.807E+00   0.810E+01 0.420E+02 0.615E+00   -.980E+00 0.821E+00 0.192E+00   0.133E-03 0.308E-03 -.720E-04
   -.184E+02 -.299E+02 -.674E+01   0.202E+02 0.289E+02 0.659E+01   -.186E+01 0.103E+01 0.147E+00   -.754E-04 0.198E-03 0.192E-03
   -.994E+01 -.407E+02 0.329E+01   0.110E+02 0.399E+02 -.288E+01   -.102E+01 0.793E+00 -.409E+00   0.312E-04 0.185E-03 -.184E-03
   -.411E+02 -.129E+02 0.187E+01   0.410E+02 0.117E+02 -.175E+01   0.163E+00 0.126E+01 -.119E+00   0.122E-03 0.152E-03 -.154E-03
   -.427E+02 -.162E+02 0.157E+01   0.424E+02 0.149E+02 -.207E+01   0.258E+00 0.131E+01 0.490E+00   0.648E-04 0.235E-03 0.266E-03
   -.443E+02 -.131E+02 0.886E+00   0.440E+02 0.120E+02 -.227E+00   0.281E+00 0.107E+01 -.654E+00   0.961E-04 0.553E-04 -.326E-03
   0.401E+02 0.135E+02 0.162E-01   -.399E+02 -.122E+02 0.242E-01   -.232E+00 -.125E+01 -.373E-01   0.248E-03 0.160E-03 -.161E-03
   0.465E+02 -.283E+01 -.194E+01   -.466E+02 0.493E+01 0.204E+01   0.288E-01 -.211E+01 -.993E-01   0.408E-04 0.177E-03 0.297E-03
   0.409E+02 0.126E+02 0.292E+01   -.407E+02 -.113E+02 -.258E+01   -.182E+00 -.134E+01 -.346E+00   0.141E-03 0.117E-03 0.648E-04
   0.313E+02 -.283E+02 0.254E+00   -.302E+02 0.289E+02 -.882E-01   -.113E+01 -.526E+00 -.165E+00   0.154E-03 0.164E-03 -.537E-04
   0.324E+02 -.289E+02 -.723E+01   -.317E+02 0.292E+02 0.692E+01   -.787E+00 -.292E+00 0.305E+00   0.863E-04 0.185E-03 0.128E-03
   0.305E+02 -.359E+02 0.396E+01   -.294E+02 0.363E+02 -.328E+01   -.114E+01 -.474E+00 -.677E+00   -.793E-04 -.654E-04 0.123E-03
   -.300E+02 0.279E+02 0.122E+01   0.288E+02 -.285E+02 -.140E+01   0.122E+01 0.572E+00 0.171E+00   0.535E-04 0.407E-04 0.206E-03
   -.175E+02 0.122E+02 0.949E+01   0.173E+02 -.126E+02 -.749E+01   0.227E+00 0.450E+00 -.199E+01   -.654E-03 -.118E-02 -.119E-03
   -.319E+02 0.286E+02 0.344E+01   0.307E+02 -.290E+02 -.301E+01   0.120E+01 0.436E+00 -.429E+00   0.517E-04 0.119E-03 -.781E-04
   0.105E+01 0.200E+01 -.744E+02   -.118E+01 -.224E+01 0.823E+02   0.137E+00 0.244E+00 -.785E+01   0.769E-05 -.116E-05 0.540E-04
   0.318E+00 -.363E+01 -.773E+02   0.165E+00 0.535E+01 0.852E+02   -.491E+00 -.174E+01 -.789E+01   0.162E-04 0.332E-04 -.156E-03
   0.581E-01 0.644E+00 -.750E+02   -.695E-01 -.739E+00 0.828E+02   0.921E-02 0.909E-01 -.785E+01   0.508E-05 -.380E-05 -.364E-04
   0.360E+00 0.882E+00 -.751E+02   -.409E+00 -.979E+00 0.830E+02   0.475E-01 0.953E-01 -.786E+01   0.355E-05 -.139E-04 -.214E-04
   -.819E+01 -.139E+02 0.290E+02   0.988E+01 0.183E+02 -.321E+02   -.167E+01 -.437E+01 0.309E+01   -.265E-06 0.395E-04 -.537E-05
   0.412E+00 0.152E+01 -.733E+02   -.448E+00 -.170E+01 0.811E+02   0.366E-01 0.182E+00 -.783E+01   0.133E-04 0.610E-05 0.445E-04
   0.586E+01 0.133E+02 -.741E+02   -.663E+01 -.151E+02 0.818E+02   0.817E+00 0.180E+01 -.766E+01   0.538E-04 0.758E-04 0.645E-04
 -----------------------------------------------------------------------------------------------
   -.547E+01 -.143E+02 -.138E+03   -.105E-12 -.373E-12 -.455E-12   0.548E+01 0.143E+02 0.138E+03   -.345E-03 -.984E-03 -.518E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83954      0.70328      0.43107        -0.004067     -0.002487     -0.000637
      2.73282      0.63248      7.38274         0.010046      0.006324     -0.003759
      2.84046      0.68075     14.24953        -0.006083     -0.000341     -0.002203
      1.89780      7.53231      6.37836        -0.001655     -0.002917      0.000746
      2.08576      7.57168     13.26060         0.009929      0.004964     -0.003765
      1.90213      7.55355     20.20888         0.001471     -0.002738     -0.002112
      7.56872      2.12474      0.44572        -0.001277     -0.002583     -0.000273
      7.66648      2.09042      7.39669        -0.009539      0.000588     -0.005392
      7.48738      2.13175     14.28135         0.005782      0.000589      0.001448
     -2.68846      6.12520      6.36196        -0.008512     -0.002267      0.001935
     -2.88662      6.21990     13.22656        -0.010758     -0.001202     -0.003418
     -2.72373      6.14090     20.19423        -0.004373     -0.003162     -0.002302
      3.94900      5.45503      0.41894        -0.001448     -0.005839     -0.003732
      3.93631      5.36480      7.32337        -0.001798      0.005264      0.000776
      3.92149      5.33829     14.19475        -0.003008     -0.009123     -0.008374
      0.83407      2.93267      6.41626        -0.001254     -0.001548     -0.004041
      0.79373      2.82403     13.37546         0.017446      0.050753      0.017155
      0.83640      2.90289     20.22959        -0.000252      0.003740     -0.000261
      1.92512      7.61118      3.88261        -0.003065     -0.004276      0.000015
      1.94820      7.55170     10.77477        -0.003029     -0.000444     -0.002467
      1.91744      7.58656     17.70702        -0.005147     -0.003083     -0.001671
      2.93100      0.73327      2.93311         0.000135     -0.003125     -0.000860
      3.01180      0.71759      9.87601        -0.004576     -0.001493     -0.001230
      2.90694      0.68006     16.75123         0.002285     -0.003249     -0.002069
     -2.71676      6.15613      3.86099        -0.005183     -0.001949      0.001467
     -2.74988      6.16875     10.74342        -0.001522     -0.002884     -0.000970
     -2.73662      6.14995     17.69147         0.000575     -0.000829     -0.001155
      7.46205      2.16525      2.94452        -0.004334     -0.001365     -0.001164
      7.35535      2.17632      9.87491         0.007557     -0.007678     -0.004908
      7.45155      2.15463     16.77999        -0.005024     -0.003201      0.000460
      0.82852      2.73505      3.91818        -0.001431     -0.001086     -0.002587
      0.76040      2.43553     10.93406         0.000790     -0.002759      0.019455
      0.81747      2.79905     17.73185        -0.001912     -0.007415      0.001847
      3.96601      5.43782      2.92058        -0.001840      0.000499     -0.003550
      3.96660      5.39314      9.83378         0.000278     -0.009491      0.000336
      3.95072      5.47209     16.70578         0.001201      0.013008     -0.008996
     -0.83588      4.03810      1.70043        -0.004078     -0.002969      0.000796
     -0.83093      4.01487      8.69383         0.002480     -0.008528     -0.001633
     -0.86878      4.02710     15.52033        -0.000211      0.002212      0.008995
      5.63223      4.26040      5.10032        -0.003612     -0.004893      0.000732
      5.67260      4.19009     11.99504         0.009171     -0.010257     -0.004213
      5.61840      4.25524     18.93645        -0.001367     -0.000746     -0.004141
      1.71789      5.53800      1.68095        -0.000472     -0.003333     -0.001955
      1.71696      5.54971      8.59759        -0.001341     -0.009001     -0.000433
      1.70604      5.50434     15.47704        -0.000977      0.000627     -0.000636
      3.06508      2.74605      5.14595         0.000610     -0.001326     -0.002223
      3.03638      2.64362     12.08024         0.003991      0.009514      0.003331
      3.06667      2.74898     18.95283        -0.002474     -0.003477      0.000442
     -0.85132      7.00686      1.65647        -0.003207     -0.001260     -0.001378
     -0.82012      6.99804      8.56261        -0.004298     -0.001922     -0.002260
     -0.86435      6.96602     15.45612        -0.005461     -0.005541     -0.006739
      5.66839      1.29950      5.17190        -0.003531     -0.002733     -0.000954
      5.66298      1.24291     12.06742        -0.001686     -0.000154     -0.001348
      5.64405      1.28195     18.97318        -0.001393     -0.004014      0.002728
      5.03760      1.04519      1.61834        -0.001135     -0.002892     -0.002698
      5.00739      1.05821      8.42884         0.004563     -0.005593      0.007757
      5.02733      1.00700     15.44753        -0.001272     -0.005812     -0.008097
     -0.24695      7.26747      5.12014        -0.000930     -0.004089      0.001092
     -0.13054      7.17571     12.12563         0.002550     -0.001429      0.005984
     -0.24458      7.24319     18.94311        -0.001260     -0.002838      0.004469
      6.15752      3.84856      1.62898        -0.003470     -0.001800     -0.000925
      6.16343      3.83914      8.46866        -0.001632     -0.000564      0.006186
      6.12525      3.85354     15.48593        -0.000394     -0.003024      0.000719
     -1.35775      4.42843      5.09511        -0.003530     -0.000513      0.002506
     -1.37300      4.54727     12.07261         0.004665      0.001866     -0.000485
     -1.37219      4.44134     18.93538        -0.001488     -0.002305     -0.000606
      3.16225      3.41696      1.66978        -0.001371     -0.002526      0.001845
      3.09073      3.38150      8.62475         0.004448     -0.002711     -0.008465
      3.15065      3.38259     15.54588         0.003686      0.002115      0.011266
      1.61836      4.86351      5.04199        -0.001596     -0.001957     -0.002650
      1.55711      4.69990     11.88050         0.010858      0.012176     -0.021882
      1.62986      4.87467     18.90169         0.000008     -0.002212     -0.005996
      0.01062      0.01100      1.90533        -0.002054     -0.001949     -0.001364
      4.73328      8.20751      8.79056         0.009215      0.014522     -0.003647
      4.76921      8.27787     15.74011         0.001295      0.002028     -0.010310
      0.00187     -0.01082      5.37445        -0.002729     -0.000379     -0.001090
      9.63243      0.21681     12.04944         0.009115      0.022586      0.014639
      0.00475      0.00944     19.16791        -0.001245     -0.001590     -0.001069
      1.20319      2.08047      1.67340        -0.001668     -0.002563     -0.000762
      1.13421      2.01256      8.53670         0.005757      0.010128     -0.004530
      1.20607      2.05125     15.58004         0.002673      0.002900      0.001653
      3.57440      6.19805      5.08902        -0.000990     -0.002305     -0.001805
      3.53045      6.04612     12.01289         0.008394      0.009891     -0.007605
      3.58607      6.20429     18.95009        -0.000008     -0.002070     -0.002569
      7.16930      0.01146      1.66130        -0.001843     -0.003036      0.000491
      7.12228     -0.00388      8.51642         0.008328     -0.004621      0.001902
      7.16796      0.00020     15.53405        -0.000214     -0.002729     -0.001107
      2.38605      0.00680      5.09164        -0.001377     -0.003086      0.000063
      2.64879     -0.02166     12.03628        -0.000884     -0.002055     -0.001214
      2.39940      0.00089     18.96493        -0.001669     -0.001836     -0.000576
     -3.57471      6.21006      1.65063        -0.001749     -0.001987      0.000050
     -3.56936      6.18286      8.48848        -0.011491      0.001059      0.004583
      5.96169      6.21321     15.50848         0.002413     -0.001333     -0.001833
     -1.19452      2.06168      5.10804        -0.001825     -0.000175     -0.001847
      7.96098      2.29234     12.06511        -0.011514      0.001208     -0.000764
     -1.19325      2.08094     18.97797        -0.000971     -0.002279      0.000996
      0.02543      5.48852      6.82378        -0.002176     -0.002856     -0.000887
      0.03572      5.42094     13.81973         0.006912     -0.012983     -0.000559
      0.01832      5.50676     20.69267        -0.000880     -0.005416      0.000031
      4.74009      2.83865      6.79065         0.002938     -0.010626     -0.000257
      4.73139      2.77175     13.80503        -0.001314      0.003310      0.001174
      4.76931      2.78534     20.66978        -0.002434     -0.000012     -0.000382
      4.79851      2.74435      3.38512        -0.001750     -0.004473     -0.000425
      4.75518      2.70487     10.24973        -0.000343     -0.000694     -0.000648
      4.79328      2.72606     17.26579         0.001280     -0.009270     -0.000098
     -0.01103      5.56098      3.36509        -0.002738     -0.002008     -0.000321
     -0.01055      5.59406     10.26291        -0.001771      0.003811     -0.002926
     -0.01361      5.53126     17.23509        -0.002317      0.003173     -0.000231
      3.68438      0.26505      1.65897        -0.002361     -0.006191      0.000996
      3.67627      0.24927      8.54877         0.000778     -0.001689     -0.002899
      3.67495      0.22583     15.48489        -0.002552     -0.001081     -0.004332
      1.11178      8.03737      5.13436        -0.002844     -0.008226      0.000363
      1.20207      7.99348     12.06042        -0.000038     -0.001661     -0.001850
      1.10884      8.02330     18.96340        -0.001307     -0.002256      0.003644
      7.50893      3.06610      1.68018         0.000277     -0.001786      0.002325
      7.50526      3.05480      8.59522         0.004683     -0.005786     -0.000662
      7.47123      3.06522     15.52946        -0.004963     -0.004335      0.005342
     -2.70375      5.22010      5.09951        -0.003883     -0.000477      0.003021
     -2.76288      5.27367     12.00901        -0.001382     -0.001688     -0.005586
     -2.72376      5.22525     18.94348        -0.003920     -0.001706     -0.000314
      3.16326      4.97959      1.67394        -0.003956     -0.001861      0.000776
      3.14122      4.94332      8.59028        -0.002572     -0.005675     -0.003077
      3.15114      4.94381     15.49348         0.003913     -0.000574      0.001625
      1.61795      3.30329      5.12427        -0.003365     -0.000460     -0.002488
      1.57355      3.15369     12.07906         0.012773      0.018134      0.010428
      1.62352      3.31391     18.95897        -0.000128     -0.003661      0.001644
     -4.79135      8.23022      6.35206         0.000136      0.005326     -0.004679
      0.14848      0.45135     13.00019        -0.008383     -0.018815      0.013446
      0.00347     -0.00237     20.14687        -0.002285     -0.004436      0.001968
      0.00469     -0.00135      2.88359        -0.001568     -0.002107      0.000318
      0.39262      1.06458     11.52141         0.015409      0.043194      0.033755
      4.76456      8.25549     16.71991         0.000645     -0.001086     -0.008789
      4.63179      7.98301      9.73474         0.045278      0.091324      0.025392
 -----------------------------------------------------------------------------------
    total drift:                                0.009578     -0.000920     -0.011612


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.72105349 eV

  energy  without entropy=     -941.72105349  energy(sigma->0) =     -941.72105349
 
 d Force = 0.1290705E-02[ 0.127E-02, 0.131E-02]  d Energy = 0.1293724E-02-0.302E-05
 d Force =-0.8240562E-01[-0.819E-01,-0.829E-01]  d Ewald  =-0.8240584E-01 0.222E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.50332     -3.01930     -0.18706
     -3.01930    -49.94322     -1.13175
     -0.18706     -1.13175    -48.83930
  FORCES: max atom, RMS     0.105047    0.014174
  FORCE total and by dimension    0.163465    0.091324
  Stress total and by dimension   85.164773   49.943221
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.129E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.6184
 eigenvalue spectrum of G is  0.6184  0.6184


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61468.12 KBytes
  max/ min on nodes  :       5765.21       4785.74

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.68: real time    9.73


----------------------------------------- Iteration   92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.9514864E-03  (-0.1466090E-01)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8735455 magnetization 

 Broyden mixing:
  rms(total) = 0.87005E-02    rms(broyden)= 0.86580E-02
  rms(prec ) = 0.88511E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.15668120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07714547
  PAW double counting   =    101786.71267570  -101782.93730475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.93199417
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72200489 eV

  energy without entropy =     -941.72200489  energy(sigma->0) =     -941.72200489


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3432870E-03  (-0.3820681E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8734787 magnetization 

 Broyden mixing:
  rms(total) = 0.37419E-02    rms(broyden)= 0.37315E-02
  rms(prec ) = 0.39017E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9923
  0.9923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.17357464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07831335
  PAW double counting   =    101787.96047978  -101784.18513903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.91658170
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72234818 eV

  energy without entropy =     -941.72234818  energy(sigma->0) =     -941.72234818


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5012
 total energy-change (2. order) : 0.2372838E-04  (-0.1084116E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8734749 magnetization 

 Broyden mixing:
  rms(total) = 0.22920E-02    rms(broyden)= 0.22906E-02
  rms(prec ) = 0.23974E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  1.0291  2.2912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.17778358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07847841
  PAW double counting   =    101788.15368206  -101784.37840249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.91245292
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72232445 eV

  energy without entropy =     -941.72232445  energy(sigma->0) =     -941.72232445


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4186
 total energy-change (2. order) : 0.3837980E-05  (-0.6623101E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8734997 magnetization 

 Broyden mixing:
  rms(total) = 0.70328E-03    rms(broyden)= 0.70240E-03
  rms(prec ) = 0.74512E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  2.2312  0.9709  0.9709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.18368298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07864179
  PAW double counting   =    101788.44519488  -101784.66997636
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90665200
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72232062 eV

  energy without entropy =     -941.72232062  energy(sigma->0) =     -941.72232062


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.06

 eigenvalue-minimisations  :  3427
 total energy-change (2. order) : 0.1596956E-05  (-0.5003068E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8734864 magnetization 

 Broyden mixing:
  rms(total) = 0.31558E-03    rms(broyden)= 0.31549E-03
  rms(prec ) = 0.33178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4238
  2.3451  1.2039  1.2039  0.9422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.18455193
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07870366
  PAW double counting   =    101788.47155383  -101784.69634098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90583767
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72231902 eV

  energy without entropy =     -941.72231902  energy(sigma->0) =     -941.72231902


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   92(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.56
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.92: real time    0.93

 eigenvalue-minimisations  :  2826
 total energy-change (2. order) :-0.6187474E-07  (-0.2782074E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8734864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49532.55424641
  -Hartree energ DENC   =    -17326.18506593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07873045
  PAW double counting   =    101788.51121992  -101784.73599882
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.90535877
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72231908 eV

  energy without entropy =     -941.72231908  energy(sigma->0) =     -941.72231908


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2382       2 -71.5332       3 -71.5915       4 -71.3419       5 -71.8492
       6 -71.2579       7 -71.2279       8 -71.5007       9 -71.6637      10 -71.3337
      11 -71.7778      12 -71.2532      13 -71.2341      14 -71.5209      15 -71.6319
      16 -71.3399      17 -71.8374      18 -71.2672      19 -71.2868      20 -71.8330
      21 -71.3424      22 -71.2103      23 -71.5934      24 -71.4672      25 -71.3133
      26 -71.7994      27 -71.3294      28 -71.2097      29 -71.6584      30 -71.4980
      31 -71.2877      32 -72.2390      33 -71.3616      34 -71.2070      35 -71.6007
      36 -71.4703      37 -71.4488      38 -71.7966      39 -71.7752      40 -71.5523
      41 -72.1043      42 -71.5343      43 -71.4429      44 -71.7468      45 -71.7922
      46 -71.5625      47 -72.0696      48 -71.5429      49 -71.4577      50 -71.7830
      51 -71.7483      52 -71.5288      53 -72.1501      54 -71.5352      55 -71.4313
      56 -71.7547      57 -71.7303      58 -71.5096      59 -72.1861      60 -71.5059
      61 -71.4223      62 -71.7515      63 -71.7443      64 -71.5169      65 -72.1251
      66 -71.5028      67 -71.4264      68 -71.7382      69 -71.7537      70 -71.5273
      71 -72.1701      72 -71.5133      73 -70.9028      74 -71.2801      75 -71.1942
      76 -70.9932      77 -73.9273      78 -70.9743      79 -44.3020      80 -44.7616
      81 -44.5274      82 -44.4146      83 -45.2995      84 -44.4108      85 -44.3063
      86 -44.5845      87 -44.5983      88 -44.4060      89 -44.9890      90 -44.3705
      91 -44.3052      92 -44.6083      93 -44.6219      94 -44.3980      95 -45.1308
      96 -44.3710      97 -44.8500      98 -45.0611      99 -44.6445     100 -44.6816
     101 -45.0443     102 -44.5742     103 -44.6652     104 -45.1198     105 -44.7843
     106 -44.5655     107 -44.9835     108 -44.7371     109 -86.2682     110 -86.5960
     111 -86.5688     112 -86.3538     113 -86.9283     114 -86.3454     115 -86.2641
     116 -86.6095     117 -86.5961     118 -86.3612     119 -86.8774     120 -86.3416
     121 -86.2632     122 -86.5893     123 -86.5949     124 -86.3659     125 -87.0180
     126 -86.3550     127 -35.7188     128 -37.8099     129 -35.6833     130 -35.6299
     131 -36.6001     132 -35.8746     133 -36.0990
 
 
 
 E-fermi :   2.3167     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4146      2.00000
      2     -36.2783      2.00000
      3     -36.2280      2.00000
      4     -36.1826      2.00000
      5     -36.1611      2.00000
      6     -36.1320      2.00000
      7     -36.1096      2.00000
      8     -35.9572      2.00000
      9     -35.8993      2.00000
     10     -35.8785      2.00000
     11     -35.8550      2.00000
     12     -35.8102      2.00000
     13     -35.7741      2.00000
     14     -35.7566      2.00000
     15     -35.7453      2.00000
     16     -35.7363      2.00000
     17     -35.7246      2.00000
     18     -35.7135      2.00000
     19     -35.6927      2.00000
     20     -35.6852      2.00000
     21     -35.6610      2.00000
     22     -35.5392      2.00000
     23     -35.5339      2.00000
     24     -35.5294      2.00000
     25     -35.5214      2.00000
     26     -35.4976      2.00000
     27     -35.4957      2.00000
     28     -35.4318      2.00000
     29     -35.4295      2.00000
     30     -35.4261      2.00000
     31     -18.8318      2.00000
     32     -18.6498      2.00000
     33     -18.5954      2.00000
     34     -18.4445      2.00000
     35     -18.3554      2.00000
     36     -18.3153      2.00000
     37     -18.3093      2.00000
     38     -18.2809      2.00000
     39     -18.2384      2.00000
     40     -18.2241      2.00000
     41     -18.0941      2.00000
     42     -18.0781      2.00000
     43     -18.0435      2.00000
     44     -18.0356      2.00000
     45     -18.0198      2.00000
     46     -18.0137      2.00000
     47     -17.9650      2.00000
     48     -17.8853      2.00000
     49     -17.8818      2.00000
     50     -17.7011      2.00000
     51     -17.6142      2.00000
     52     -17.5704      2.00000
     53     -17.5321      2.00000
     54     -17.5034      2.00000
     55     -17.4533      2.00000
     56     -17.4430      2.00000
     57     -17.4128      2.00000
     58     -17.3696      2.00000
     59     -17.3571      2.00000
     60     -17.3514      2.00000
     61     -17.3100      2.00000
     62     -17.2922      2.00000
     63     -17.2811      2.00000
     64     -17.2683      2.00000
     65     -17.2344      2.00000
     66     -17.2044      2.00000
     67     -17.1955      2.00000
     68     -17.1852      2.00000
     69     -17.1807      2.00000
     70     -17.1747      2.00000
     71     -17.1584      2.00000
     72     -17.1358      2.00000
     73     -17.1088      2.00000
     74     -17.0953      2.00000
     75     -17.0754      2.00000
     76     -17.0600      2.00000
     77     -17.0550      2.00000
     78     -17.0494      2.00000
     79     -17.0489      2.00000
     80     -17.0376      2.00000
     81     -17.0100      2.00000
     82     -17.0030      2.00000
     83     -16.9967      2.00000
     84     -16.9916      2.00000
     85     -16.9744      2.00000
     86     -16.9667      2.00000
     87     -16.9535      2.00000
     88     -16.9484      2.00000
     89     -16.9434      2.00000
     90     -16.9359      2.00000
     91     -16.9069      2.00000
     92     -16.9008      2.00000
     93     -16.8911      2.00000
     94     -16.8854      2.00000
     95     -16.8813      2.00000
     96     -16.8771      2.00000
     97     -16.8642      2.00000
     98     -16.8474      2.00000
     99     -16.8333      2.00000
    100     -16.8273      2.00000
    101     -16.8219      2.00000
    102     -16.8192      2.00000
    103     -16.8171      2.00000
    104     -16.7890      2.00000
    105     -16.7750      2.00000
    106     -16.7694      2.00000
    107     -16.7636      2.00000
    108     -16.7583      2.00000
    109     -16.7555      2.00000
    110     -16.7304      2.00000
    111     -16.7238      2.00000
    112     -16.7072      2.00000
    113     -16.6932      2.00000
    114     -16.6893      2.00000
    115     -16.6871      2.00000
    116     -16.6781      2.00000
    117     -16.6715      2.00000
    118     -16.6668      2.00000
    119     -16.6629      2.00000
    120     -16.6543      2.00000
    121     -16.6378      2.00000
    122     -16.6311      2.00000
    123     -16.6005      2.00000
    124     -16.5958      2.00000
    125     -16.5725      2.00000
    126     -16.5649      2.00000
    127     -16.5560      2.00000
    128     -16.5534      2.00000
    129     -16.5483      2.00000
    130     -16.5390      2.00000
    131     -16.5375      2.00000
    132     -16.4630      2.00000
    133     -16.4585      2.00000
    134     -16.4423      2.00000
    135     -16.4293      2.00000
    136     -16.4250      2.00000
    137     -16.3973      2.00000
    138     -16.3439      2.00000
    139     -16.3396      2.00000
    140     -15.8511      2.00000
    141     -15.7446      2.00000
    142     -15.7391      2.00000
    143     -15.7077      2.00000
    144     -15.5909      2.00000
    145     -15.5501      2.00000
    146     -15.5288      2.00000
    147     -15.4748      2.00000
    148     -15.4258      2.00000
    149     -15.4075      2.00000
    150     -15.3848      2.00000
    151     -15.3772      2.00000
    152     -15.3668      2.00000
    153     -15.3590      2.00000
    154     -15.3533      2.00000
    155     -15.3053      2.00000
    156     -15.2731      2.00000
    157     -15.2672      2.00000
    158     -15.2290      2.00000
    159     -15.2207      2.00000
    160     -15.2059      2.00000
    161     -15.2016      2.00000
    162     -15.1913      2.00000
    163     -15.1785      2.00000
    164     -15.1774      2.00000
    165     -15.1603      2.00000
    166     -15.1526      2.00000
    167     -15.1450      2.00000
    168     -15.1323      2.00000
    169     -15.1249      2.00000
    170     -15.0919      2.00000
    171     -15.0836      2.00000
    172     -15.0690      2.00000
    173     -15.0600      2.00000
    174     -15.0554      2.00000
    175     -15.0250      2.00000
    176     -14.9775      2.00000
    177     -14.9757      2.00000
    178     -14.9672      2.00000
    179     -14.9574      2.00000
    180     -14.9513      2.00000
    181     -14.9459      2.00000
    182     -14.9351      2.00000
    183     -14.9298      2.00000
    184     -14.9284      2.00000
    185     -14.8916      2.00000
    186     -14.8536      2.00000
    187     -14.8505      2.00000
    188     -14.8381      2.00000
    189     -14.8337      2.00000
    190     -14.8310      2.00000
    191     -14.8093      2.00000
    192     -14.7588      2.00000
    193     -14.7541      2.00000
    194     -14.7427      2.00000
    195     -14.7372      2.00000
    196     -14.5661      2.00000
    197     -14.5394      2.00000
    198     -14.4502      2.00000
    199      -6.4943      2.00000
    200      -5.5349      2.00000
    201      -5.2861      2.00000
    202      -5.2266      2.00000
    203      -5.1556      2.00000
    204      -5.1214      2.00000
    205      -4.9770      2.00000
    206      -4.9502      2.00000
    207      -4.9401      2.00000
    208      -4.9244      2.00000
    209      -4.9097      2.00000
    210      -4.8148      2.00000
    211      -4.7361      2.00000
    212      -4.7291      2.00000
    213      -4.6811      2.00000
    214      -4.6710      2.00000
    215      -4.6430      2.00000
    216      -4.5881      2.00000
    217      -4.5864      2.00000
    218      -3.6140      2.00000
    219      -3.3821      2.00000
    220      -3.3279      2.00000
    221      -3.2319      2.00000
    222      -3.1872      2.00000
    223      -3.0929      2.00000
    224      -3.0797      2.00000
    225      -3.0689      2.00000
    226      -3.0435      2.00000
    227      -3.0213      2.00000
    228      -3.0190      2.00000
    229      -2.9801      2.00000
    230      -2.9308      2.00000
    231      -2.9166      2.00000
    232      -2.8920      2.00000
    233      -2.8824      2.00000
    234      -2.8443      2.00000
    235      -2.8358      2.00000
    236      -2.8303      2.00000
    237      -2.8203      2.00000
    238      -2.8142      2.00000
    239      -2.7873      2.00000
    240      -2.7762      2.00000
    241      -2.7567      2.00000
    242      -2.7444      2.00000
    243      -2.7279      2.00000
    244      -2.7118      2.00000
    245      -2.6625      2.00000
    246      -2.6606      2.00000
    247      -2.6391      2.00000
    248      -2.6341      2.00000
    249      -2.6217      2.00000
    250      -2.6130      2.00000
    251      -2.6011      2.00000
    252      -2.5578      2.00000
    253      -2.5488      2.00000
    254      -2.5298      2.00000
    255      -2.5239      2.00000
    256      -2.5218      2.00000
    257      -2.4722      2.00000
    258      -2.4599      2.00000
    259      -2.4425      2.00000
    260      -2.4372      2.00000
    261      -2.3628      2.00000
    262      -2.3539      2.00000
    263      -2.3501      2.00000
    264      -2.3436      2.00000
    265      -2.3327      2.00000
    266      -2.3208      2.00000
    267      -2.2959      2.00000
    268      -2.2930      2.00000
    269      -2.2901      2.00000
    270      -2.2115      2.00000
    271      -2.1948      2.00000
    272      -2.1896      2.00000
    273      -2.1663      2.00000
    274      -2.1643      2.00000
    275      -2.0885      2.00000
    276      -1.9347      2.00000
    277      -1.6311      2.00000
    278      -1.4823      2.00000
    279      -1.3538      2.00000
    280      -1.2814      2.00000
    281      -1.1334      2.00000
    282      -1.0739      2.00000
    283      -1.0410      2.00000
    284      -0.9996      2.00000
    285      -0.9434      2.00000
    286      -0.8969      2.00000
    287      -0.8924      2.00000
    288      -0.8632      2.00000
    289      -0.8400      2.00000
    290      -0.8245      2.00000
    291      -0.7904      2.00000
    292      -0.7498      2.00000
    293      -0.7262      2.00000
    294      -0.7121      2.00000
    295      -0.6987      2.00000
    296      -0.6752      2.00000
    297      -0.6332      2.00000
    298      -0.6211      2.00000
    299      -0.6066      2.00000
    300      -0.5987      2.00000
    301      -0.5810      2.00000
    302      -0.5742      2.00000
    303      -0.5388      2.00000
    304      -0.5225      2.00000
    305      -0.5177      2.00000
    306      -0.5141      2.00000
    307      -0.4555      2.00000
    308      -0.4394      2.00000
    309      -0.4278      2.00000
    310      -0.4172      2.00000
    311      -0.4094      2.00000
    312      -0.4017      2.00000
    313      -0.3955      2.00000
    314      -0.3846      2.00000
    315      -0.3768      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2918      2.00000
    319      -0.2797      2.00000
    320      -0.2762      2.00000
    321      -0.2502      2.00000
    322      -0.2455      2.00000
    323      -0.2380      2.00000
    324      -0.2342      2.00000
    325      -0.1808      2.00000
    326      -0.1784      2.00000
    327      -0.1662      2.00000
    328      -0.1290      2.00000
    329      -0.1150      2.00000
    330      -0.1098      2.00000
    331      -0.1018      2.00000
    332      -0.0982      2.00000
    333      -0.0876      2.00000
    334      -0.0819      2.00000
    335      -0.0339      2.00000
    336      -0.0118      2.00000
    337      -0.0001      2.00000
    338       0.0096      2.00000
    339       0.0914      2.00000
    340       0.1067      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1416      2.00000
    344       0.1569      2.00000
    345       0.1963      2.00000
    346       0.2026      2.00000
    347       0.2180      2.00000
    348       0.2251      2.00000
    349       0.2514      2.00000
    350       0.2588      2.00000
    351       0.2673      2.00000
    352       0.2897      2.00000
    353       0.3033      2.00000
    354       0.3172      2.00000
    355       0.3689      2.00000
    356       0.3751      2.00000
    357       0.3991      2.00000
    358       0.4028      2.00000
    359       0.4149      2.00000
    360       0.4305      2.00000
    361       0.4437      2.00000
    362       0.4475      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5708      2.00000
    366       0.6491      2.00000
    367       0.6499      2.00000
    368       0.7280      2.00000
    369       0.7769      2.00000
    370       0.8218      2.00000
    371       0.8544      2.00000
    372       0.8799      2.00000
    373       0.8935      2.00000
    374       0.9197      2.00000
    375       0.9527      2.00000
    376       0.9753      2.00000
    377       0.9910      2.00000
    378       1.0134      2.00000
    379       1.0347      2.00000
    380       1.0713      2.00000
    381       1.1002      2.00000
    382       1.1178      2.00000
    383       1.1349      2.00000
    384       1.1462      2.00000
    385       1.1590      2.00000
    386       1.1631      2.00000
    387       1.2143      2.00000
    388       1.2239      2.00000
    389       1.2351      2.00000
    390       1.2447      2.00000
    391       1.2591      2.00000
    392       1.2700      2.00000
    393       1.2775      2.00000
    394       1.2834      2.00000
    395       1.3283      2.00000
    396       1.3391      2.00000
    397       1.3812      2.00000
    398       1.3941      2.00000
    399       1.4224      2.00000
    400       1.4366      2.00000
    401       1.4442      2.00000
    402       1.4578      2.00000
    403       1.4652      2.00000
    404       1.4716      2.00000
    405       1.4797      2.00000
    406       1.4985      2.00000
    407       1.5038      2.00000
    408       1.5392      2.00000
    409       1.5570      2.00000
    410       1.5592      2.00000
    411       1.5774      2.00000
    412       1.5836      2.00000
    413       1.6004      2.00000
    414       1.6094      2.00000
    415       1.6496      2.00000
    416       1.6504      2.00000
    417       1.6633      2.00000
    418       1.6870      2.00000
    419       1.7143      2.00000
    420       1.7434      2.00000
    421       1.7506      2.00000
    422       1.7826      2.00000
    423       1.8055      2.00000
    424       1.8134      2.00000
    425       1.8330      2.00000
    426       1.8790      2.00000
    427       1.9107      2.00000
    428       1.9147      2.00000
    429       1.9234      2.00000
    430       1.9907      2.00000
    431       1.9923      2.00000
    432       2.0117      2.00000
    433       6.8232      0.00000
    434       7.6196      0.00000
    435       7.7411      0.00000
    436       8.0428      0.00000
    437       8.1386      0.00000
    438       8.1826      0.00000
    439       8.2162      0.00000
    440       8.3965      0.00000
    441       8.4607      0.00000
    442       8.5071      0.00000
    443       8.5334      0.00000
    444       8.5538      0.00000
    445       8.5656      0.00000
    446       8.5707      0.00000
    447       8.6082      0.00000
    448       8.6710      0.00000
    449       8.6795      0.00000
    450       8.7092      0.00000
    451       8.7175      0.00000
    452       8.7445      0.00000
    453       8.7646      0.00000
    454       8.7754      0.00000
    455       8.8410      0.00000
    456       8.8502      0.00000
    457       8.8538      0.00000
    458       8.8691      0.00000
    459       8.9051      0.00000
    460       8.9336      0.00000
    461       8.9392      0.00000
    462       8.9531      0.00000
    463       8.9559      0.00000
    464       8.9782      0.00000
    465       8.9851      0.00000
    466       8.9998      0.00000
    467       9.0404      0.00000
    468       9.0720      0.00000
    469       9.1167      0.00000
    470       9.1243      0.00000
    471       9.1444      0.00000
    472       9.1692      0.00000
    473       9.1814      0.00000
    474       9.2053      0.00000
    475       9.2189      0.00000
    476       9.2297      0.00000
    477       9.2646      0.00000
    478       9.2756      0.00000
    479       9.2874      0.00000
    480       9.3028      0.00000
    481       9.3144      0.00000
    482       9.3182      0.00000
    483       9.3362      0.00000
    484       9.3444      0.00000
    485       9.3678      0.00000
    486       9.3868      0.00000
    487       9.4033      0.00000
    488       9.4301      0.00000
    489       9.4430      0.00000
    490       9.4514      0.00000
    491       9.4641      0.00000
    492       9.4769      0.00000
    493       9.4944      0.00000
    494       9.4989      0.00000
    495       9.5128      0.00000
    496       9.5246      0.00000
    497       9.5368      0.00000
    498       9.5521      0.00000
    499       9.5836      0.00000
    500       9.5932      0.00000
    501       9.6010      0.00000
    502       9.6218      0.00000
    503       9.6287      0.00000
    504       9.6484      0.00000
    505       9.6610      0.00000
    506       9.6755      0.00000
    507       9.6773      0.00000
    508       9.6920      0.00000
    509       9.7096      0.00000
    510       9.7288      0.00000
    511       9.7343      0.00000
    512       9.7493      0.00000
    513       9.7641      0.00000
    514       9.7822      0.00000
    515       9.7989      0.00000
    516       9.8102      0.00000
    517       9.8140      0.00000
    518       9.8382      0.00000
    519       9.8572      0.00000
    520       9.8615      0.00000
    521       9.8732      0.00000
    522       9.8914      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4146      2.00000
      2     -36.2783      2.00000
      3     -36.2280      2.00000
      4     -36.1826      2.00000
      5     -36.1611      2.00000
      6     -36.1320      2.00000
      7     -36.1096      2.00000
      8     -35.9572      2.00000
      9     -35.8993      2.00000
     10     -35.8785      2.00000
     11     -35.8550      2.00000
     12     -35.8102      2.00000
     13     -35.7741      2.00000
     14     -35.7566      2.00000
     15     -35.7453      2.00000
     16     -35.7363      2.00000
     17     -35.7246      2.00000
     18     -35.7135      2.00000
     19     -35.6927      2.00000
     20     -35.6852      2.00000
     21     -35.6610      2.00000
     22     -35.5392      2.00000
     23     -35.5339      2.00000
     24     -35.5294      2.00000
     25     -35.5213      2.00000
     26     -35.4976      2.00000
     27     -35.4957      2.00000
     28     -35.4318      2.00000
     29     -35.4295      2.00000
     30     -35.4261      2.00000
     31     -18.8551      2.00000
     32     -18.6924      2.00000
     33     -18.5492      2.00000
     34     -18.3904      2.00000
     35     -18.3729      2.00000
     36     -18.3304      2.00000
     37     -18.3159      2.00000
     38     -18.2531      2.00000
     39     -18.2423      2.00000
     40     -18.1966      2.00000
     41     -18.1129      2.00000
     42     -18.1029      2.00000
     43     -18.0499      2.00000
     44     -18.0346      2.00000
     45     -18.0099      2.00000
     46     -17.9942      2.00000
     47     -17.9793      2.00000
     48     -17.9092      2.00000
     49     -17.8530      2.00000
     50     -17.6717      2.00000
     51     -17.6486      2.00000
     52     -17.5380      2.00000
     53     -17.5255      2.00000
     54     -17.5089      2.00000
     55     -17.4751      2.00000
     56     -17.4541      2.00000
     57     -17.3912      2.00000
     58     -17.3790      2.00000
     59     -17.3441      2.00000
     60     -17.3339      2.00000
     61     -17.3197      2.00000
     62     -17.3064      2.00000
     63     -17.2874      2.00000
     64     -17.2360      2.00000
     65     -17.2185      2.00000
     66     -17.2098      2.00000
     67     -17.2041      2.00000
     68     -17.1936      2.00000
     69     -17.1813      2.00000
     70     -17.1640      2.00000
     71     -17.1584      2.00000
     72     -17.1479      2.00000
     73     -17.1236      2.00000
     74     -17.1126      2.00000
     75     -17.0819      2.00000
     76     -17.0711      2.00000
     77     -17.0617      2.00000
     78     -17.0418      2.00000
     79     -17.0367      2.00000
     80     -17.0256      2.00000
     81     -17.0183      2.00000
     82     -17.0092      2.00000
     83     -16.9987      2.00000
     84     -16.9895      2.00000
     85     -16.9806      2.00000
     86     -16.9658      2.00000
     87     -16.9628      2.00000
     88     -16.9546      2.00000
     89     -16.9428      2.00000
     90     -16.9283      2.00000
     91     -16.9182      2.00000
     92     -16.9143      2.00000
     93     -16.8973      2.00000
     94     -16.8944      2.00000
     95     -16.8836      2.00000
     96     -16.8607      2.00000
     97     -16.8536      2.00000
     98     -16.8468      2.00000
     99     -16.8413      2.00000
    100     -16.8251      2.00000
    101     -16.8194      2.00000
    102     -16.8081      2.00000
    103     -16.8061      2.00000
    104     -16.7916      2.00000
    105     -16.7816      2.00000
    106     -16.7713      2.00000
    107     -16.7613      2.00000
    108     -16.7578      2.00000
    109     -16.7473      2.00000
    110     -16.7419      2.00000
    111     -16.7300      2.00000
    112     -16.7110      2.00000
    113     -16.7065      2.00000
    114     -16.7019      2.00000
    115     -16.6913      2.00000
    116     -16.6909      2.00000
    117     -16.6729      2.00000
    118     -16.6695      2.00000
    119     -16.6492      2.00000
    120     -16.6327      2.00000
    121     -16.6254      2.00000
    122     -16.6192      2.00000
    123     -16.5983      2.00000
    124     -16.5880      2.00000
    125     -16.5801      2.00000
    126     -16.5721      2.00000
    127     -16.5676      2.00000
    128     -16.5534      2.00000
    129     -16.5469      2.00000
    130     -16.5373      2.00000
    131     -16.5289      2.00000
    132     -16.4810      2.00000
    133     -16.4655      2.00000
    134     -16.4345      2.00000
    135     -16.4267      2.00000
    136     -16.4027      2.00000
    137     -16.3952      2.00000
    138     -16.3622      2.00000
    139     -16.3361      2.00000
    140     -15.8415      2.00000
    141     -15.7667      2.00000
    142     -15.7444      2.00000
    143     -15.6642      2.00000
    144     -15.5778      2.00000
    145     -15.5425      2.00000
    146     -15.5152      2.00000
    147     -15.4992      2.00000
    148     -15.4551      2.00000
    149     -15.4066      2.00000
    150     -15.3868      2.00000
    151     -15.3769      2.00000
    152     -15.3618      2.00000
    153     -15.3591      2.00000
    154     -15.3409      2.00000
    155     -15.2995      2.00000
    156     -15.2881      2.00000
    157     -15.2763      2.00000
    158     -15.2444      2.00000
    159     -15.2160      2.00000
    160     -15.2075      2.00000
    161     -15.2020      2.00000
    162     -15.1973      2.00000
    163     -15.1891      2.00000
    164     -15.1799      2.00000
    165     -15.1728      2.00000
    166     -15.1662      2.00000
    167     -15.1490      2.00000
    168     -15.1377      2.00000
    169     -15.1094      2.00000
    170     -15.0940      2.00000
    171     -15.0762      2.00000
    172     -15.0680      2.00000
    173     -15.0491      2.00000
    174     -15.0400      2.00000
    175     -15.0317      2.00000
    176     -15.0082      2.00000
    177     -14.9975      2.00000
    178     -14.9857      2.00000
    179     -14.9776      2.00000
    180     -14.9552      2.00000
    181     -14.9332      2.00000
    182     -14.9210      2.00000
    183     -14.9121      2.00000
    184     -14.8945      2.00000
    185     -14.8821      2.00000
    186     -14.8668      2.00000
    187     -14.8552      2.00000
    188     -14.8465      2.00000
    189     -14.8238      2.00000
    190     -14.8160      2.00000
    191     -14.7909      2.00000
    192     -14.7676      2.00000
    193     -14.7535      2.00000
    194     -14.7322      2.00000
    195     -14.7209      2.00000
    196     -14.5536      2.00000
    197     -14.5299      2.00000
    198     -14.4534      2.00000
    199      -6.5009      2.00000
    200      -5.4352      2.00000
    201      -5.3411      2.00000
    202      -5.2472      2.00000
    203      -5.0852      2.00000
    204      -5.0778      2.00000
    205      -4.9947      2.00000
    206      -4.9774      2.00000
    207      -4.9502      2.00000
    208      -4.9293      2.00000
    209      -4.8826      2.00000
    210      -4.8021      2.00000
    211      -4.7885      2.00000
    212      -4.7453      2.00000
    213      -4.6990      2.00000
    214      -4.6772      2.00000
    215      -4.6640      2.00000
    216      -4.6016      2.00000
    217      -4.5336      2.00000
    218      -3.7405      2.00000
    219      -3.4707      2.00000
    220      -3.3820      2.00000
    221      -3.2614      2.00000
    222      -3.2037      2.00000
    223      -3.1502      2.00000
    224      -3.1294      2.00000
    225      -3.1074      2.00000
    226      -3.0916      2.00000
    227      -3.0578      2.00000
    228      -3.0151      2.00000
    229      -2.9976      2.00000
    230      -2.9599      2.00000
    231      -2.9560      2.00000
    232      -2.9424      2.00000
    233      -2.9351      2.00000
    234      -2.9029      2.00000
    235      -2.8546      2.00000
    236      -2.8374      2.00000
    237      -2.7945      2.00000
    238      -2.7728      2.00000
    239      -2.7701      2.00000
    240      -2.7414      2.00000
    241      -2.7299      2.00000
    242      -2.7216      2.00000
    243      -2.7116      2.00000
    244      -2.6993      2.00000
    245      -2.6895      2.00000
    246      -2.6707      2.00000
    247      -2.6506      2.00000
    248      -2.6335      2.00000
    249      -2.6198      2.00000
    250      -2.5926      2.00000
    251      -2.5840      2.00000
    252      -2.5800      2.00000
    253      -2.5663      2.00000
    254      -2.5331      2.00000
    255      -2.5117      2.00000
    256      -2.4883      2.00000
    257      -2.4805      2.00000
    258      -2.4435      2.00000
    259      -2.4164      2.00000
    260      -2.3954      2.00000
    261      -2.3859      2.00000
    262      -2.3722      2.00000
    263      -2.3428      2.00000
    264      -2.3345      2.00000
    265      -2.2895      2.00000
    266      -2.2790      2.00000
    267      -2.2538      2.00000
    268      -2.2178      2.00000
    269      -2.2019      2.00000
    270      -2.1905      2.00000
    271      -2.1752      2.00000
    272      -2.1472      2.00000
    273      -2.1195      2.00000
    274      -2.0815      2.00000
    275      -2.0235      2.00000
    276      -1.9363      2.00000
    277      -1.6236      2.00000
    278      -1.5166      2.00000
    279      -1.2188      2.00000
    280      -1.1377      2.00000
    281      -1.0879      2.00000
    282      -1.0497      2.00000
    283      -1.0038      2.00000
    284      -0.9917      2.00000
    285      -0.9612      2.00000
    286      -0.8661      2.00000
    287      -0.8513      2.00000
    288      -0.8398      2.00000
    289      -0.8066      2.00000
    290      -0.7814      2.00000
    291      -0.7706      2.00000
    292      -0.7395      2.00000
    293      -0.7324      2.00000
    294      -0.7180      2.00000
    295      -0.6925      2.00000
    296      -0.6821      2.00000
    297      -0.6720      2.00000
    298      -0.6404      2.00000
    299      -0.6199      2.00000
    300      -0.6083      2.00000
    301      -0.5882      2.00000
    302      -0.5575      2.00000
    303      -0.5525      2.00000
    304      -0.5458      2.00000
    305      -0.5302      2.00000
    306      -0.4913      2.00000
    307      -0.4639      2.00000
    308      -0.4615      2.00000
    309      -0.4444      2.00000
    310      -0.4254      2.00000
    311      -0.4020      2.00000
    312      -0.3781      2.00000
    313      -0.3684      2.00000
    314      -0.3652      2.00000
    315      -0.3458      2.00000
    316      -0.3339      2.00000
    317      -0.3045      2.00000
    318      -0.3022      2.00000
    319      -0.2900      2.00000
    320      -0.2830      2.00000
    321      -0.2611      2.00000
    322      -0.2353      2.00000
    323      -0.2296      2.00000
    324      -0.2242      2.00000
    325      -0.2185      2.00000
    326      -0.1964      2.00000
    327      -0.1802      2.00000
    328      -0.1642      2.00000
    329      -0.1551      2.00000
    330      -0.1353      2.00000
    331      -0.1181      2.00000
    332      -0.1176      2.00000
    333      -0.0823      2.00000
    334      -0.0731      2.00000
    335      -0.0515      2.00000
    336      -0.0214      2.00000
    337       0.0036      2.00000
    338       0.0115      2.00000
    339       0.0310      2.00000
    340       0.0429      2.00000
    341       0.0636      2.00000
    342       0.0791      2.00000
    343       0.0863      2.00000
    344       0.1192      2.00000
    345       0.1508      2.00000
    346       0.1743      2.00000
    347       0.2054      2.00000
    348       0.2153      2.00000
    349       0.2299      2.00000
    350       0.2354      2.00000
    351       0.2597      2.00000
    352       0.2793      2.00000
    353       0.3055      2.00000
    354       0.3320      2.00000
    355       0.3461      2.00000
    356       0.3792      2.00000
    357       0.4119      2.00000
    358       0.4221      2.00000
    359       0.4627      2.00000
    360       0.4754      2.00000
    361       0.4886      2.00000
    362       0.5317      2.00000
    363       0.5478      2.00000
    364       0.5590      2.00000
    365       0.6531      2.00000
    366       0.6775      2.00000
    367       0.6836      2.00000
    368       0.7035      2.00000
    369       0.7206      2.00000
    370       0.7559      2.00000
    371       0.8297      2.00000
    372       0.8583      2.00000
    373       0.9095      2.00000
    374       0.9247      2.00000
    375       0.9746      2.00000
    376       1.0051      2.00000
    377       1.0283      2.00000
    378       1.0490      2.00000
    379       1.0590      2.00000
    380       1.0901      2.00000
    381       1.1045      2.00000
    382       1.1164      2.00000
    383       1.1600      2.00000
    384       1.1643      2.00000
    385       1.1928      2.00000
    386       1.2006      2.00000
    387       1.2214      2.00000
    388       1.2407      2.00000
    389       1.2532      2.00000
    390       1.2636      2.00000
    391       1.2732      2.00000
    392       1.2869      2.00000
    393       1.2891      2.00000
    394       1.3214      2.00000
    395       1.3372      2.00000
    396       1.3479      2.00000
    397       1.3680      2.00000
    398       1.3798      2.00000
    399       1.4003      2.00000
    400       1.4032      2.00000
    401       1.4164      2.00000
    402       1.4347      2.00000
    403       1.4450      2.00000
    404       1.4706      2.00000
    405       1.4733      2.00000
    406       1.4826      2.00000
    407       1.4971      2.00000
    408       1.5105      2.00000
    409       1.5148      2.00000
    410       1.5456      2.00000
    411       1.5520      2.00000
    412       1.5703      2.00000
    413       1.6004      2.00000
    414       1.6103      2.00000
    415       1.6145      2.00000
    416       1.6266      2.00000
    417       1.6470      2.00000
    418       1.6519      2.00000
    419       1.6962      2.00000
    420       1.6985      2.00000
    421       1.7152      2.00000
    422       1.7449      2.00000
    423       1.7671      2.00000
    424       1.7849      2.00000
    425       1.7989      2.00000
    426       1.8209      2.00000
    427       1.8329      2.00000
    428       1.8775      2.00000
    429       1.9338      2.00000
    430       1.9666      2.00000
    431       1.9918      2.00000
    432       2.0465      2.00000
    433       7.2531      0.00000
    434       7.9384      0.00000
    435       8.0062      0.00000
    436       8.0733      0.00000
    437       8.0778      0.00000
    438       8.1595      0.00000
    439       8.2301      0.00000
    440       8.3566      0.00000
    441       8.4007      0.00000
    442       8.4420      0.00000
    443       8.4684      0.00000
    444       8.5187      0.00000
    445       8.5701      0.00000
    446       8.5977      0.00000
    447       8.6133      0.00000
    448       8.6260      0.00000
    449       8.6569      0.00000
    450       8.6727      0.00000
    451       8.7154      0.00000
    452       8.7414      0.00000
    453       8.7728      0.00000
    454       8.7991      0.00000
    455       8.8204      0.00000
    456       8.8277      0.00000
    457       8.8644      0.00000
    458       8.8846      0.00000
    459       8.9065      0.00000
    460       8.9127      0.00000
    461       8.9488      0.00000
    462       8.9837      0.00000
    463       8.9996      0.00000
    464       9.0063      0.00000
    465       9.0277      0.00000
    466       9.0433      0.00000
    467       9.0739      0.00000
    468       9.0915      0.00000
    469       9.1044      0.00000
    470       9.1221      0.00000
    471       9.1471      0.00000
    472       9.1617      0.00000
    473       9.1821      0.00000
    474       9.2037      0.00000
    475       9.2130      0.00000
    476       9.2251      0.00000
    477       9.2325      0.00000
    478       9.2579      0.00000
    479       9.2604      0.00000
    480       9.2714      0.00000
    481       9.3029      0.00000
    482       9.3140      0.00000
    483       9.3270      0.00000
    484       9.3378      0.00000
    485       9.3633      0.00000
    486       9.3773      0.00000
    487       9.3951      0.00000
    488       9.4040      0.00000
    489       9.4134      0.00000
    490       9.4158      0.00000
    491       9.4364      0.00000
    492       9.4422      0.00000
    493       9.4627      0.00000
    494       9.4724      0.00000
    495       9.5048      0.00000
    496       9.5124      0.00000
    497       9.5273      0.00000
    498       9.5385      0.00000
    499       9.5528      0.00000
    500       9.5705      0.00000
    501       9.5767      0.00000
    502       9.6004      0.00000
    503       9.6051      0.00000
    504       9.6168      0.00000
    505       9.6223      0.00000
    506       9.6372      0.00000
    507       9.6452      0.00000
    508       9.6605      0.00000
    509       9.6748      0.00000
    510       9.6877      0.00000
    511       9.7021      0.00000
    512       9.7083      0.00000
    513       9.7125      0.00000
    514       9.7343      0.00000
    515       9.7682      0.00000
    516       9.7862      0.00000
    517       9.8056      0.00000
    518       9.8169      0.00000
    519       9.8378      0.00000
    520       9.8523      0.00000
    521       9.8529      0.00000
    522       9.8830      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4146      2.00000
      2     -36.2783      2.00000
      3     -36.2280      2.00000
      4     -36.1826      2.00000
      5     -36.1611      2.00000
      6     -36.1320      2.00000
      7     -36.1096      2.00000
      8     -35.9572      2.00000
      9     -35.8993      2.00000
     10     -35.8785      2.00000
     11     -35.8550      2.00000
     12     -35.8102      2.00000
     13     -35.7741      2.00000
     14     -35.7566      2.00000
     15     -35.7453      2.00000
     16     -35.7363      2.00000
     17     -35.7246      2.00000
     18     -35.7135      2.00000
     19     -35.6927      2.00000
     20     -35.6852      2.00000
     21     -35.6610      2.00000
     22     -35.5392      2.00000
     23     -35.5339      2.00000
     24     -35.5294      2.00000
     25     -35.5213      2.00000
     26     -35.4976      2.00000
     27     -35.4957      2.00000
     28     -35.4318      2.00000
     29     -35.4295      2.00000
     30     -35.4261      2.00000
     31     -18.8592      2.00000
     32     -18.6558      2.00000
     33     -18.5923      2.00000
     34     -18.3830      2.00000
     35     -18.3735      2.00000
     36     -18.3295      2.00000
     37     -18.3117      2.00000
     38     -18.2627      2.00000
     39     -18.2282      2.00000
     40     -18.2068      2.00000
     41     -18.1187      2.00000
     42     -18.1024      2.00000
     43     -18.0421      2.00000
     44     -18.0283      2.00000
     45     -18.0151      2.00000
     46     -17.9927      2.00000
     47     -17.9834      2.00000
     48     -17.9171      2.00000
     49     -17.8495      2.00000
     50     -17.6529      2.00000
     51     -17.6275      2.00000
     52     -17.5764      2.00000
     53     -17.5255      2.00000
     54     -17.4851      2.00000
     55     -17.4618      2.00000
     56     -17.4385      2.00000
     57     -17.4242      2.00000
     58     -17.3943      2.00000
     59     -17.3620      2.00000
     60     -17.3379      2.00000
     61     -17.3190      2.00000
     62     -17.3009      2.00000
     63     -17.2691      2.00000
     64     -17.2286      2.00000
     65     -17.2233      2.00000
     66     -17.2186      2.00000
     67     -17.2124      2.00000
     68     -17.1954      2.00000
     69     -17.1864      2.00000
     70     -17.1711      2.00000
     71     -17.1658      2.00000
     72     -17.1328      2.00000
     73     -17.1196      2.00000
     74     -17.1031      2.00000
     75     -17.0810      2.00000
     76     -17.0674      2.00000
     77     -17.0571      2.00000
     78     -17.0434      2.00000
     79     -17.0323      2.00000
     80     -17.0276      2.00000
     81     -17.0127      2.00000
     82     -17.0089      2.00000
     83     -17.0005      2.00000
     84     -16.9880      2.00000
     85     -16.9757      2.00000
     86     -16.9688      2.00000
     87     -16.9645      2.00000
     88     -16.9612      2.00000
     89     -16.9516      2.00000
     90     -16.9378      2.00000
     91     -16.9194      2.00000
     92     -16.9135      2.00000
     93     -16.8911      2.00000
     94     -16.8868      2.00000
     95     -16.8764      2.00000
     96     -16.8655      2.00000
     97     -16.8535      2.00000
     98     -16.8431      2.00000
     99     -16.8423      2.00000
    100     -16.8254      2.00000
    101     -16.8210      2.00000
    102     -16.8128      2.00000
    103     -16.7919      2.00000
    104     -16.7886      2.00000
    105     -16.7871      2.00000
    106     -16.7768      2.00000
    107     -16.7678      2.00000
    108     -16.7558      2.00000
    109     -16.7486      2.00000
    110     -16.7390      2.00000
    111     -16.7346      2.00000
    112     -16.7221      2.00000
    113     -16.7091      2.00000
    114     -16.6966      2.00000
    115     -16.6942      2.00000
    116     -16.6878      2.00000
    117     -16.6789      2.00000
    118     -16.6613      2.00000
    119     -16.6456      2.00000
    120     -16.6355      2.00000
    121     -16.6253      2.00000
    122     -16.6144      2.00000
    123     -16.5941      2.00000
    124     -16.5921      2.00000
    125     -16.5766      2.00000
    126     -16.5680      2.00000
    127     -16.5648      2.00000
    128     -16.5519      2.00000
    129     -16.5459      2.00000
    130     -16.5381      2.00000
    131     -16.5273      2.00000
    132     -16.4888      2.00000
    133     -16.4654      2.00000
    134     -16.4352      2.00000
    135     -16.4290      2.00000
    136     -16.3992      2.00000
    137     -16.3952      2.00000
    138     -16.3631      2.00000
    139     -16.3348      2.00000
    140     -15.8361      2.00000
    141     -15.7542      2.00000
    142     -15.7316      2.00000
    143     -15.6816      2.00000
    144     -15.5899      2.00000
    145     -15.5511      2.00000
    146     -15.5299      2.00000
    147     -15.5002      2.00000
    148     -15.4332      2.00000
    149     -15.4067      2.00000
    150     -15.3932      2.00000
    151     -15.3830      2.00000
    152     -15.3755      2.00000
    153     -15.3458      2.00000
    154     -15.3277      2.00000
    155     -15.3159      2.00000
    156     -15.2868      2.00000
    157     -15.2660      2.00000
    158     -15.2399      2.00000
    159     -15.2212      2.00000
    160     -15.2165      2.00000
    161     -15.1967      2.00000
    162     -15.1942      2.00000
    163     -15.1827      2.00000
    164     -15.1784      2.00000
    165     -15.1727      2.00000
    166     -15.1643      2.00000
    167     -15.1585      2.00000
    168     -15.1363      2.00000
    169     -15.1099      2.00000
    170     -15.0965      2.00000
    171     -15.0776      2.00000
    172     -15.0671      2.00000
    173     -15.0475      2.00000
    174     -15.0404      2.00000
    175     -15.0254      2.00000
    176     -15.0037      2.00000
    177     -14.9982      2.00000
    178     -14.9897      2.00000
    179     -14.9742      2.00000
    180     -14.9574      2.00000
    181     -14.9340      2.00000
    182     -14.9230      2.00000
    183     -14.9093      2.00000
    184     -14.8934      2.00000
    185     -14.8884      2.00000
    186     -14.8666      2.00000
    187     -14.8542      2.00000
    188     -14.8403      2.00000
    189     -14.8279      2.00000
    190     -14.8176      2.00000
    191     -14.7884      2.00000
    192     -14.7643      2.00000
    193     -14.7574      2.00000
    194     -14.7321      2.00000
    195     -14.7214      2.00000
    196     -14.5540      2.00000
    197     -14.5297      2.00000
    198     -14.4534      2.00000
    199      -6.4992      2.00000
    200      -5.4274      2.00000
    201      -5.3133      2.00000
    202      -5.2972      2.00000
    203      -5.0874      2.00000
    204      -5.0739      2.00000
    205      -4.9878      2.00000
    206      -4.9609      2.00000
    207      -4.9560      2.00000
    208      -4.9329      2.00000
    209      -4.8803      2.00000
    210      -4.7991      2.00000
    211      -4.7892      2.00000
    212      -4.7486      2.00000
    213      -4.7015      2.00000
    214      -4.6737      2.00000
    215      -4.6649      2.00000
    216      -4.6028      2.00000
    217      -4.5343      2.00000
    218      -3.6787      2.00000
    219      -3.4935      2.00000
    220      -3.3989      2.00000
    221      -3.2728      2.00000
    222      -3.2473      2.00000
    223      -3.1889      2.00000
    224      -3.1398      2.00000
    225      -3.0894      2.00000
    226      -3.0710      2.00000
    227      -3.0449      2.00000
    228      -3.0069      2.00000
    229      -2.9828      2.00000
    230      -2.9764      2.00000
    231      -2.9638      2.00000
    232      -2.9565      2.00000
    233      -2.9162      2.00000
    234      -2.9021      2.00000
    235      -2.8616      2.00000
    236      -2.8267      2.00000
    237      -2.8014      2.00000
    238      -2.7921      2.00000
    239      -2.7669      2.00000
    240      -2.7350      2.00000
    241      -2.7263      2.00000
    242      -2.7202      2.00000
    243      -2.7141      2.00000
    244      -2.7008      2.00000
    245      -2.6918      2.00000
    246      -2.6843      2.00000
    247      -2.6494      2.00000
    248      -2.6312      2.00000
    249      -2.6183      2.00000
    250      -2.5890      2.00000
    251      -2.5808      2.00000
    252      -2.5647      2.00000
    253      -2.5546      2.00000
    254      -2.5371      2.00000
    255      -2.5118      2.00000
    256      -2.4939      2.00000
    257      -2.4746      2.00000
    258      -2.4436      2.00000
    259      -2.4190      2.00000
    260      -2.3870      2.00000
    261      -2.3838      2.00000
    262      -2.3723      2.00000
    263      -2.3407      2.00000
    264      -2.3291      2.00000
    265      -2.3053      2.00000
    266      -2.2819      2.00000
    267      -2.2477      2.00000
    268      -2.2168      2.00000
    269      -2.2005      2.00000
    270      -2.1817      2.00000
    271      -2.1751      2.00000
    272      -2.1429      2.00000
    273      -2.1217      2.00000
    274      -2.0841      2.00000
    275      -2.0212      2.00000
    276      -1.9378      2.00000
    277      -1.6236      2.00000
    278      -1.4732      2.00000
    279      -1.2211      2.00000
    280      -1.1627      2.00000
    281      -1.0976      2.00000
    282      -1.0735      2.00000
    283      -0.9953      2.00000
    284      -0.9869      2.00000
    285      -0.9530      2.00000
    286      -0.8778      2.00000
    287      -0.8532      2.00000
    288      -0.8407      2.00000
    289      -0.8002      2.00000
    290      -0.7883      2.00000
    291      -0.7651      2.00000
    292      -0.7425      2.00000
    293      -0.7351      2.00000
    294      -0.7253      2.00000
    295      -0.6889      2.00000
    296      -0.6730      2.00000
    297      -0.6573      2.00000
    298      -0.6452      2.00000
    299      -0.6308      2.00000
    300      -0.6207      2.00000
    301      -0.5966      2.00000
    302      -0.5612      2.00000
    303      -0.5489      2.00000
    304      -0.5434      2.00000
    305      -0.5354      2.00000
    306      -0.4924      2.00000
    307      -0.4771      2.00000
    308      -0.4529      2.00000
    309      -0.4493      2.00000
    310      -0.4218      2.00000
    311      -0.3902      2.00000
    312      -0.3882      2.00000
    313      -0.3806      2.00000
    314      -0.3621      2.00000
    315      -0.3382      2.00000
    316      -0.3222      2.00000
    317      -0.3066      2.00000
    318      -0.2996      2.00000
    319      -0.2842      2.00000
    320      -0.2762      2.00000
    321      -0.2666      2.00000
    322      -0.2436      2.00000
    323      -0.2341      2.00000
    324      -0.2254      2.00000
    325      -0.2102      2.00000
    326      -0.2058      2.00000
    327      -0.1783      2.00000
    328      -0.1571      2.00000
    329      -0.1528      2.00000
    330      -0.1403      2.00000
    331      -0.1154      2.00000
    332      -0.1125      2.00000
    333      -0.0823      2.00000
    334      -0.0684      2.00000
    335      -0.0398      2.00000
    336      -0.0140      2.00000
    337      -0.0045      2.00000
    338       0.0144      2.00000
    339       0.0228      2.00000
    340       0.0484      2.00000
    341       0.0651      2.00000
    342       0.0732      2.00000
    343       0.0761      2.00000
    344       0.1376      2.00000
    345       0.1559      2.00000
    346       0.1617      2.00000
    347       0.2020      2.00000
    348       0.2100      2.00000
    349       0.2295      2.00000
    350       0.2449      2.00000
    351       0.2542      2.00000
    352       0.2780      2.00000
    353       0.3086      2.00000
    354       0.3351      2.00000
    355       0.3407      2.00000
    356       0.3855      2.00000
    357       0.4064      2.00000
    358       0.4309      2.00000
    359       0.4493      2.00000
    360       0.4813      2.00000
    361       0.4914      2.00000
    362       0.5182      2.00000
    363       0.5507      2.00000
    364       0.5608      2.00000
    365       0.6501      2.00000
    366       0.6819      2.00000
    367       0.6971      2.00000
    368       0.7106      2.00000
    369       0.7250      2.00000
    370       0.7581      2.00000
    371       0.8408      2.00000
    372       0.8635      2.00000
    373       0.9098      2.00000
    374       0.9455      2.00000
    375       0.9592      2.00000
    376       1.0012      2.00000
    377       1.0160      2.00000
    378       1.0414      2.00000
    379       1.0596      2.00000
    380       1.0938      2.00000
    381       1.1065      2.00000
    382       1.1281      2.00000
    383       1.1487      2.00000
    384       1.1500      2.00000
    385       1.1771      2.00000
    386       1.2130      2.00000
    387       1.2236      2.00000
    388       1.2442      2.00000
    389       1.2486      2.00000
    390       1.2591      2.00000
    391       1.2663      2.00000
    392       1.2886      2.00000
    393       1.3033      2.00000
    394       1.3289      2.00000
    395       1.3342      2.00000
    396       1.3464      2.00000
    397       1.3750      2.00000
    398       1.3813      2.00000
    399       1.3909      2.00000
    400       1.4112      2.00000
    401       1.4172      2.00000
    402       1.4335      2.00000
    403       1.4433      2.00000
    404       1.4545      2.00000
    405       1.4691      2.00000
    406       1.4838      2.00000
    407       1.4941      2.00000
    408       1.5063      2.00000
    409       1.5203      2.00000
    410       1.5338      2.00000
    411       1.5558      2.00000
    412       1.5808      2.00000
    413       1.5903      2.00000
    414       1.6120      2.00000
    415       1.6205      2.00000
    416       1.6268      2.00000
    417       1.6440      2.00000
    418       1.6664      2.00000
    419       1.6875      2.00000
    420       1.7064      2.00000
    421       1.7223      2.00000
    422       1.7469      2.00000
    423       1.7609      2.00000
    424       1.7872      2.00000
    425       1.8038      2.00000
    426       1.8205      2.00000
    427       1.8329      2.00000
    428       1.8776      2.00000
    429       1.9323      2.00000
    430       1.9674      2.00000
    431       1.9911      2.00000
    432       2.0452      2.00000
    433       7.2612      0.00000
    434       7.8719      0.00000
    435       8.0168      0.00000
    436       8.0912      0.00000
    437       8.1022      0.00000
    438       8.1329      0.00000
    439       8.2836      0.00000
    440       8.3784      0.00000
    441       8.3806      0.00000
    442       8.4405      0.00000
    443       8.4671      0.00000
    444       8.5052      0.00000
    445       8.5324      0.00000
    446       8.5800      0.00000
    447       8.6291      0.00000
    448       8.6471      0.00000
    449       8.6745      0.00000
    450       8.7073      0.00000
    451       8.7461      0.00000
    452       8.7477      0.00000
    453       8.7564      0.00000
    454       8.7856      0.00000
    455       8.8213      0.00000
    456       8.8426      0.00000
    457       8.8782      0.00000
    458       8.8932      0.00000
    459       8.9123      0.00000
    460       8.9251      0.00000
    461       8.9404      0.00000
    462       8.9455      0.00000
    463       8.9862      0.00000
    464       9.0088      0.00000
    465       9.0352      0.00000
    466       9.0385      0.00000
    467       9.0628      0.00000
    468       9.0826      0.00000
    469       9.1049      0.00000
    470       9.1153      0.00000
    471       9.1361      0.00000
    472       9.1462      0.00000
    473       9.1657      0.00000
    474       9.1782      0.00000
    475       9.1939      0.00000
    476       9.2177      0.00000
    477       9.2269      0.00000
    478       9.2453      0.00000
    479       9.2713      0.00000
    480       9.2852      0.00000
    481       9.2979      0.00000
    482       9.3106      0.00000
    483       9.3274      0.00000
    484       9.3418      0.00000
    485       9.3606      0.00000
    486       9.3647      0.00000
    487       9.3782      0.00000
    488       9.3812      0.00000
    489       9.4041      0.00000
    490       9.4227      0.00000
    491       9.4392      0.00000
    492       9.4518      0.00000
    493       9.4562      0.00000
    494       9.4929      0.00000
    495       9.5075      0.00000
    496       9.5177      0.00000
    497       9.5298      0.00000
    498       9.5531      0.00000
    499       9.5567      0.00000
    500       9.5618      0.00000
    501       9.5779      0.00000
    502       9.5945      0.00000
    503       9.5971      0.00000
    504       9.6080      0.00000
    505       9.6268      0.00000
    506       9.6349      0.00000
    507       9.6426      0.00000
    508       9.6529      0.00000
    509       9.6739      0.00000
    510       9.6916      0.00000
    511       9.6975      0.00000
    512       9.7169      0.00000
    513       9.7217      0.00000
    514       9.7428      0.00000
    515       9.7553      0.00000
    516       9.7681      0.00000
    517       9.8125      0.00000
    518       9.8281      0.00000
    519       9.8447      0.00000
    520       9.8565      0.00000
    521       9.8619      0.00000
    522       9.8829      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4146      2.00000
      2     -36.2783      2.00000
      3     -36.2280      2.00000
      4     -36.1826      2.00000
      5     -36.1611      2.00000
      6     -36.1320      2.00000
      7     -36.1096      2.00000
      8     -35.9572      2.00000
      9     -35.8993      2.00000
     10     -35.8785      2.00000
     11     -35.8550      2.00000
     12     -35.8102      2.00000
     13     -35.7741      2.00000
     14     -35.7566      2.00000
     15     -35.7453      2.00000
     16     -35.7363      2.00000
     17     -35.7246      2.00000
     18     -35.7135      2.00000
     19     -35.6927      2.00000
     20     -35.6852      2.00000
     21     -35.6610      2.00000
     22     -35.5392      2.00000
     23     -35.5339      2.00000
     24     -35.5294      2.00000
     25     -35.5213      2.00000
     26     -35.4976      2.00000
     27     -35.4957      2.00000
     28     -35.4318      2.00000
     29     -35.4295      2.00000
     30     -35.4261      2.00000
     31     -18.8403      2.00000
     32     -18.6576      2.00000
     33     -18.6084      2.00000
     34     -18.3906      2.00000
     35     -18.3784      2.00000
     36     -18.3385      2.00000
     37     -18.2917      2.00000
     38     -18.2731      2.00000
     39     -18.2351      2.00000
     40     -18.2075      2.00000
     41     -18.1168      2.00000
     42     -18.0999      2.00000
     43     -18.0383      2.00000
     44     -18.0370      2.00000
     45     -18.0181      2.00000
     46     -17.9991      2.00000
     47     -17.9789      2.00000
     48     -17.9092      2.00000
     49     -17.8506      2.00000
     50     -17.6742      2.00000
     51     -17.5781      2.00000
     52     -17.5542      2.00000
     53     -17.5272      2.00000
     54     -17.5145      2.00000
     55     -17.4781      2.00000
     56     -17.4157      2.00000
     57     -17.4013      2.00000
     58     -17.3803      2.00000
     59     -17.3541      2.00000
     60     -17.3388      2.00000
     61     -17.3266      2.00000
     62     -17.3133      2.00000
     63     -17.2899      2.00000
     64     -17.2392      2.00000
     65     -17.2174      2.00000
     66     -17.2147      2.00000
     67     -17.2094      2.00000
     68     -17.1916      2.00000
     69     -17.1779      2.00000
     70     -17.1768      2.00000
     71     -17.1638      2.00000
     72     -17.1391      2.00000
     73     -17.1279      2.00000
     74     -17.1130      2.00000
     75     -17.0871      2.00000
     76     -17.0756      2.00000
     77     -17.0631      2.00000
     78     -17.0418      2.00000
     79     -17.0337      2.00000
     80     -17.0219      2.00000
     81     -17.0153      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9826      2.00000
     85     -16.9725      2.00000
     86     -16.9657      2.00000
     87     -16.9552      2.00000
     88     -16.9525      2.00000
     89     -16.9485      2.00000
     90     -16.9317      2.00000
     91     -16.9229      2.00000
     92     -16.9167      2.00000
     93     -16.9006      2.00000
     94     -16.8952      2.00000
     95     -16.8846      2.00000
     96     -16.8656      2.00000
     97     -16.8602      2.00000
     98     -16.8484      2.00000
     99     -16.8355      2.00000
    100     -16.8273      2.00000
    101     -16.8206      2.00000
    102     -16.8049      2.00000
    103     -16.7921      2.00000
    104     -16.7849      2.00000
    105     -16.7792      2.00000
    106     -16.7756      2.00000
    107     -16.7676      2.00000
    108     -16.7640      2.00000
    109     -16.7423      2.00000
    110     -16.7354      2.00000
    111     -16.7281      2.00000
    112     -16.7192      2.00000
    113     -16.7080      2.00000
    114     -16.6984      2.00000
    115     -16.6972      2.00000
    116     -16.6801      2.00000
    117     -16.6753      2.00000
    118     -16.6713      2.00000
    119     -16.6492      2.00000
    120     -16.6400      2.00000
    121     -16.6224      2.00000
    122     -16.6148      2.00000
    123     -16.5965      2.00000
    124     -16.5905      2.00000
    125     -16.5832      2.00000
    126     -16.5698      2.00000
    127     -16.5643      2.00000
    128     -16.5507      2.00000
    129     -16.5431      2.00000
    130     -16.5404      2.00000
    131     -16.5305      2.00000
    132     -16.4840      2.00000
    133     -16.4661      2.00000
    134     -16.4312      2.00000
    135     -16.4291      2.00000
    136     -16.3982      2.00000
    137     -16.3979      2.00000
    138     -16.3639      2.00000
    139     -16.3343      2.00000
    140     -15.8566      2.00000
    141     -15.7394      2.00000
    142     -15.7263      2.00000
    143     -15.6736      2.00000
    144     -15.5909      2.00000
    145     -15.5522      2.00000
    146     -15.5349      2.00000
    147     -15.4808      2.00000
    148     -15.4520      2.00000
    149     -15.4084      2.00000
    150     -15.4058      2.00000
    151     -15.3735      2.00000
    152     -15.3548      2.00000
    153     -15.3404      2.00000
    154     -15.3323      2.00000
    155     -15.3226      2.00000
    156     -15.2899      2.00000
    157     -15.2740      2.00000
    158     -15.2407      2.00000
    159     -15.2192      2.00000
    160     -15.2076      2.00000
    161     -15.2048      2.00000
    162     -15.1949      2.00000
    163     -15.1910      2.00000
    164     -15.1739      2.00000
    165     -15.1698      2.00000
    166     -15.1682      2.00000
    167     -15.1614      2.00000
    168     -15.1310      2.00000
    169     -15.1081      2.00000
    170     -15.0935      2.00000
    171     -15.0811      2.00000
    172     -15.0695      2.00000
    173     -15.0468      2.00000
    174     -15.0420      2.00000
    175     -15.0251      2.00000
    176     -15.0074      2.00000
    177     -14.9963      2.00000
    178     -14.9834      2.00000
    179     -14.9780      2.00000
    180     -14.9578      2.00000
    181     -14.9342      2.00000
    182     -14.9202      2.00000
    183     -14.9133      2.00000
    184     -14.8895      2.00000
    185     -14.8874      2.00000
    186     -14.8640      2.00000
    187     -14.8569      2.00000
    188     -14.8449      2.00000
    189     -14.8236      2.00000
    190     -14.8183      2.00000
    191     -14.7906      2.00000
    192     -14.7666      2.00000
    193     -14.7553      2.00000
    194     -14.7320      2.00000
    195     -14.7228      2.00000
    196     -14.5532      2.00000
    197     -14.5291      2.00000
    198     -14.4539      2.00000
    199      -6.4949      2.00000
    200      -5.4344      2.00000
    201      -5.3525      2.00000
    202      -5.2450      2.00000
    203      -5.0801      2.00000
    204      -5.0795      2.00000
    205      -4.9863      2.00000
    206      -4.9672      2.00000
    207      -4.9643      2.00000
    208      -4.9332      2.00000
    209      -4.8773      2.00000
    210      -4.7975      2.00000
    211      -4.7909      2.00000
    212      -4.7492      2.00000
    213      -4.7079      2.00000
    214      -4.6744      2.00000
    215      -4.6596      2.00000
    216      -4.5990      2.00000
    217      -4.5353      2.00000
    218      -3.6805      2.00000
    219      -3.4478      2.00000
    220      -3.3965      2.00000
    221      -3.2748      2.00000
    222      -3.2404      2.00000
    223      -3.1581      2.00000
    224      -3.1075      2.00000
    225      -3.0973      2.00000
    226      -3.0794      2.00000
    227      -3.0739      2.00000
    228      -3.0146      2.00000
    229      -2.9977      2.00000
    230      -2.9773      2.00000
    231      -2.9577      2.00000
    232      -2.9342      2.00000
    233      -2.9189      2.00000
    234      -2.9006      2.00000
    235      -2.8642      2.00000
    236      -2.8267      2.00000
    237      -2.8166      2.00000
    238      -2.7873      2.00000
    239      -2.7630      2.00000
    240      -2.7504      2.00000
    241      -2.7447      2.00000
    242      -2.7310      2.00000
    243      -2.7183      2.00000
    244      -2.7041      2.00000
    245      -2.6958      2.00000
    246      -2.6670      2.00000
    247      -2.6605      2.00000
    248      -2.6322      2.00000
    249      -2.6157      2.00000
    250      -2.5923      2.00000
    251      -2.5759      2.00000
    252      -2.5684      2.00000
    253      -2.5564      2.00000
    254      -2.5514      2.00000
    255      -2.5104      2.00000
    256      -2.4926      2.00000
    257      -2.4750      2.00000
    258      -2.4409      2.00000
    259      -2.4120      2.00000
    260      -2.3958      2.00000
    261      -2.3888      2.00000
    262      -2.3752      2.00000
    263      -2.3414      2.00000
    264      -2.3334      2.00000
    265      -2.3002      2.00000
    266      -2.2807      2.00000
    267      -2.2537      2.00000
    268      -2.2220      2.00000
    269      -2.2029      2.00000
    270      -2.1866      2.00000
    271      -2.1805      2.00000
    272      -2.1463      2.00000
    273      -2.1198      2.00000
    274      -2.0785      2.00000
    275      -2.0169      2.00000
    276      -1.9367      2.00000
    277      -1.6249      2.00000
    278      -1.5389      2.00000
    279      -1.2256      2.00000
    280      -1.1333      2.00000
    281      -1.0829      2.00000
    282      -1.0423      2.00000
    283      -0.9820      2.00000
    284      -0.9746      2.00000
    285      -0.9538      2.00000
    286      -0.8997      2.00000
    287      -0.8685      2.00000
    288      -0.8178      2.00000
    289      -0.8078      2.00000
    290      -0.7844      2.00000
    291      -0.7673      2.00000
    292      -0.7617      2.00000
    293      -0.7186      2.00000
    294      -0.7163      2.00000
    295      -0.6969      2.00000
    296      -0.6848      2.00000
    297      -0.6748      2.00000
    298      -0.6491      2.00000
    299      -0.6294      2.00000
    300      -0.6214      2.00000
    301      -0.6093      2.00000
    302      -0.5578      2.00000
    303      -0.5471      2.00000
    304      -0.5378      2.00000
    305      -0.5212      2.00000
    306      -0.4910      2.00000
    307      -0.4682      2.00000
    308      -0.4555      2.00000
    309      -0.4418      2.00000
    310      -0.4251      2.00000
    311      -0.3817      2.00000
    312      -0.3784      2.00000
    313      -0.3742      2.00000
    314      -0.3554      2.00000
    315      -0.3458      2.00000
    316      -0.3186      2.00000
    317      -0.3093      2.00000
    318      -0.2976      2.00000
    319      -0.2889      2.00000
    320      -0.2777      2.00000
    321      -0.2656      2.00000
    322      -0.2462      2.00000
    323      -0.2348      2.00000
    324      -0.2235      2.00000
    325      -0.2126      2.00000
    326      -0.2072      2.00000
    327      -0.1802      2.00000
    328      -0.1677      2.00000
    329      -0.1401      2.00000
    330      -0.1290      2.00000
    331      -0.1237      2.00000
    332      -0.1152      2.00000
    333      -0.0887      2.00000
    334      -0.0661      2.00000
    335      -0.0559      2.00000
    336      -0.0139      2.00000
    337       0.0071      2.00000
    338       0.0117      2.00000
    339       0.0285      2.00000
    340       0.0467      2.00000
    341       0.0743      2.00000
    342       0.0833      2.00000
    343       0.0884      2.00000
    344       0.1233      2.00000
    345       0.1577      2.00000
    346       0.1696      2.00000
    347       0.1987      2.00000
    348       0.2149      2.00000
    349       0.2229      2.00000
    350       0.2450      2.00000
    351       0.2517      2.00000
    352       0.2797      2.00000
    353       0.3046      2.00000
    354       0.3362      2.00000
    355       0.3494      2.00000
    356       0.3840      2.00000
    357       0.4078      2.00000
    358       0.4242      2.00000
    359       0.4539      2.00000
    360       0.4772      2.00000
    361       0.4927      2.00000
    362       0.5262      2.00000
    363       0.5512      2.00000
    364       0.5554      2.00000
    365       0.6511      2.00000
    366       0.6597      2.00000
    367       0.6798      2.00000
    368       0.7072      2.00000
    369       0.7232      2.00000
    370       0.8165      2.00000
    371       0.8410      2.00000
    372       0.8669      2.00000
    373       0.9127      2.00000
    374       0.9226      2.00000
    375       0.9562      2.00000
    376       0.9997      2.00000
    377       1.0197      2.00000
    378       1.0453      2.00000
    379       1.0483      2.00000
    380       1.0783      2.00000
    381       1.0889      2.00000
    382       1.1040      2.00000
    383       1.1477      2.00000
    384       1.1733      2.00000
    385       1.1979      2.00000
    386       1.2111      2.00000
    387       1.2258      2.00000
    388       1.2439      2.00000
    389       1.2497      2.00000
    390       1.2586      2.00000
    391       1.2724      2.00000
    392       1.2836      2.00000
    393       1.2953      2.00000
    394       1.3279      2.00000
    395       1.3410      2.00000
    396       1.3471      2.00000
    397       1.3729      2.00000
    398       1.3952      2.00000
    399       1.3960      2.00000
    400       1.4070      2.00000
    401       1.4178      2.00000
    402       1.4314      2.00000
    403       1.4339      2.00000
    404       1.4652      2.00000
    405       1.4722      2.00000
    406       1.4803      2.00000
    407       1.5097      2.00000
    408       1.5146      2.00000
    409       1.5235      2.00000
    410       1.5342      2.00000
    411       1.5568      2.00000
    412       1.5732      2.00000
    413       1.5975      2.00000
    414       1.6091      2.00000
    415       1.6154      2.00000
    416       1.6244      2.00000
    417       1.6461      2.00000
    418       1.6634      2.00000
    419       1.6925      2.00000
    420       1.7013      2.00000
    421       1.7138      2.00000
    422       1.7359      2.00000
    423       1.7663      2.00000
    424       1.7811      2.00000
    425       1.8046      2.00000
    426       1.8196      2.00000
    427       1.8385      2.00000
    428       1.8732      2.00000
    429       1.9344      2.00000
    430       1.9678      2.00000
    431       1.9916      2.00000
    432       2.0451      2.00000
    433       7.2117      0.00000
    434       7.9306      0.00000
    435       7.9922      0.00000
    436       8.0622      0.00000
    437       8.1043      0.00000
    438       8.1370      0.00000
    439       8.2714      0.00000
    440       8.3359      0.00000
    441       8.3986      0.00000
    442       8.4711      0.00000
    443       8.4926      0.00000
    444       8.5157      0.00000
    445       8.5661      0.00000
    446       8.6019      0.00000
    447       8.6074      0.00000
    448       8.6322      0.00000
    449       8.6648      0.00000
    450       8.6930      0.00000
    451       8.7119      0.00000
    452       8.7414      0.00000
    453       8.7642      0.00000
    454       8.8035      0.00000
    455       8.8245      0.00000
    456       8.8470      0.00000
    457       8.8555      0.00000
    458       8.8800      0.00000
    459       8.8975      0.00000
    460       8.9459      0.00000
    461       8.9610      0.00000
    462       8.9766      0.00000
    463       8.9966      0.00000
    464       9.0165      0.00000
    465       9.0312      0.00000
    466       9.0457      0.00000
    467       9.0547      0.00000
    468       9.0937      0.00000
    469       9.1090      0.00000
    470       9.1384      0.00000
    471       9.1467      0.00000
    472       9.1609      0.00000
    473       9.1885      0.00000
    474       9.1949      0.00000
    475       9.2169      0.00000
    476       9.2244      0.00000
    477       9.2326      0.00000
    478       9.2401      0.00000
    479       9.2513      0.00000
    480       9.2656      0.00000
    481       9.2960      0.00000
    482       9.3038      0.00000
    483       9.3320      0.00000
    484       9.3447      0.00000
    485       9.3604      0.00000
    486       9.3663      0.00000
    487       9.3701      0.00000
    488       9.3931      0.00000
    489       9.4024      0.00000
    490       9.4098      0.00000
    491       9.4260      0.00000
    492       9.4333      0.00000
    493       9.4668      0.00000
    494       9.4753      0.00000
    495       9.4986      0.00000
    496       9.5218      0.00000
    497       9.5404      0.00000
    498       9.5454      0.00000
    499       9.5684      0.00000
    500       9.5746      0.00000
    501       9.5860      0.00000
    502       9.5981      0.00000
    503       9.6000      0.00000
    504       9.6148      0.00000
    505       9.6286      0.00000
    506       9.6490      0.00000
    507       9.6541      0.00000
    508       9.6663      0.00000
    509       9.6864      0.00000
    510       9.7003      0.00000
    511       9.7054      0.00000
    512       9.7160      0.00000
    513       9.7233      0.00000
    514       9.7421      0.00000
    515       9.7593      0.00000
    516       9.7819      0.00000
    517       9.8015      0.00000
    518       9.8096      0.00000
    519       9.8271      0.00000
    520       9.8515      0.00000
    521       9.8611      0.00000
    522       9.8729      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.36698-16759.33660-15823.31854     8.54643    -2.91591   -53.11759
  Hartree  5565.36856  5662.18891  6098.62845     5.64788     4.09774   -25.43979
  E(xc)   -4054.07528 -4053.38318 -4049.02639     0.14162    -0.24866    -0.11527
  Local   -1895.13082 -2167.32618 -3466.96278   -10.07821    -8.21153    72.80198
  n-local -2183.65685 -2183.06698 -2200.06446     0.37914     0.98373    -0.76839
  augment  1164.22041  1163.43070  1164.51689    -0.34532     0.28587     0.49648
  Kinetic 15141.22943 15123.66652 15063.50302    -7.27755     4.86157     5.95359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50805   -49.92333   -48.82032    -2.98601    -1.14719    -0.18900
  in kB     -47.43472   -48.81868   -47.74007    -2.91994    -1.12181    -0.18482
  external pressure =      -48.00 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.371E+01 0.101E+03   -.113E+03 0.594E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.120E-03 -.957E-04 0.246E-03
   0.971E+02 0.460E+01 0.982E+02   -.117E+03 0.341E+01 -.125E+03   0.201E+02 -.800E+01 0.265E+02   0.212E-03 0.200E-03 -.380E-03
   0.107E+03 0.842E+01 0.907E+02   -.125E+03 0.173E+01 -.116E+03   0.178E+02 -.102E+02 0.256E+02   -.405E-03 0.676E-05 -.683E-05
   -.887E+02 0.433E+01 -.979E+02   0.105E+03 -.157E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   -.549E-04 -.879E-04 -.304E-03
   -.113E+03 0.391E+01 -.106E+03   0.132E+03 -.129E+02 0.133E+03   -.192E+02 0.903E+01 -.274E+02   0.494E-03 0.431E-03 0.348E-04
   -.899E+02 -.122E+01 -.994E+02   0.107E+03 -.935E+01 0.127E+03   -.170E+02 0.106E+02 -.275E+02   -.654E-04 -.236E-04 0.138E-03
   -.503E+02 0.787E+02 0.101E+03   0.511E+02 -.986E+02 -.127E+03   -.888E+00 0.199E+02 0.265E+02   -.750E-04 -.624E-04 0.220E-03
   -.548E+02 0.760E+02 0.995E+02   0.584E+02 -.966E+02 -.127E+03   -.361E+01 0.206E+02 0.271E+02   -.112E-03 0.392E-04 -.366E-03
   -.636E+02 0.898E+02 0.846E+02   0.640E+02 -.110E+03 -.110E+03   -.386E+00 0.202E+02 0.250E+02   0.305E-03 -.771E-04 0.145E-04
   0.400E+02 -.737E+02 -.100E+03   -.389E+02 0.933E+02 0.127E+03   -.114E+01 -.196E+02 -.266E+02   -.209E-03 0.580E-04 -.337E-03
   0.677E+02 -.887E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.294E+01 -.206E+02 -.275E+02   -.489E-03 0.218E-03 0.210E-04
   0.450E+02 -.747E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.464E+00 -.197E+02 -.275E+02   -.142E-03 -.107E-03 0.159E-03
   -.418E+02 -.822E+02 0.102E+03   0.585E+02 0.920E+02 -.129E+03   -.168E+02 -.982E+01 0.269E+02   0.206E-04 -.203E-03 0.156E-03
   -.357E+02 -.834E+02 0.988E+02   0.524E+02 0.926E+02 -.127E+03   -.167E+02 -.915E+01 0.279E+02   -.245E-04 0.299E-03 -.264E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.845E+01 0.264E+02   0.683E-04 -.290E-03 -.804E-04
   0.408E+02 0.690E+02 -.104E+03   -.578E+02 -.765E+02 0.132E+03   0.170E+02 0.752E+01 -.272E+02   -.615E-04 -.161E-03 -.234E-03
   0.556E+02 0.699E+02 -.101E+03   -.738E+02 -.769E+02 0.130E+03   0.182E+02 0.706E+01 -.286E+02   0.597E-03 0.145E-02 0.529E-03
   0.413E+02 0.763E+02 -.101E+03   -.586E+02 -.850E+02 0.129E+03   0.173E+02 0.866E+01 -.279E+02   0.561E-04 0.117E-03 0.184E-03
   -.913E+02 -.526E+01 0.101E+03   0.109E+03 -.398E+01 -.128E+03   -.172E+02 0.923E+01 0.274E+02   -.887E-04 -.188E-03 0.401E-04
   -.100E+03 -.761E+00 0.982E+02   0.116E+03 -.876E+01 -.127E+03   -.163E+02 0.952E+01 0.288E+02   -.122E-03 0.233E-03 -.309E-03
   -.912E+02 -.775E+00 0.104E+03   0.108E+03 -.886E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.166E-03 -.618E-04 0.120E-03
   0.856E+02 0.885E+00 -.102E+03   -.102E+03 0.965E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.258E-04 -.224E-03 0.101E-03
   0.892E+02 0.195E+01 -.913E+02   -.104E+03 0.872E+01 0.119E+03   0.149E+02 -.107E+02 -.272E+02   -.366E-03 -.620E-05 -.302E-03
   0.847E+02 0.620E+01 -.100E+03   -.101E+03 0.367E+01 0.129E+03   0.163E+02 -.986E+01 -.282E+02   -.120E-04 -.926E-04 0.684E-04
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.982E+02 -.127E+03   0.507E-01 -.199E+02 0.272E+02   -.138E-03 0.848E-04 0.891E-04
   0.578E+02 -.821E+02 0.995E+02   -.578E+02 0.102E+03 -.128E+03   -.245E-01 -.196E+02 0.283E+02   -.341E-04 0.431E-04 -.232E-03
   0.494E+02 -.789E+02 0.104E+03   -.493E+02 0.985E+02 -.131E+03   -.145E+00 -.196E+02 0.266E+02   0.301E-04 0.491E-04 0.163E-03
   -.446E+02 0.753E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.141E+01 0.194E+02 -.272E+02   -.682E-04 -.123E-04 0.898E-04
   -.496E+02 0.810E+02 -.846E+02   0.465E+02 -.100E+03 0.110E+03   0.309E+01 0.195E+02 -.255E+02   0.424E-03 -.169E-03 -.457E-03
   -.503E+02 0.769E+02 -.990E+02   0.497E+02 -.969E+02 0.127E+03   0.607E+00 0.200E+02 -.281E+02   -.200E-03 -.978E-04 0.386E-04
   0.431E+02 0.842E+02 0.100E+03   -.601E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.822E-04 -.299E-04 0.864E-04
   0.520E+02 0.612E+02 0.108E+03   -.673E+02 -.707E+02 -.134E+03   0.153E+02 0.954E+01 0.261E+02   -.196E-03 -.534E-03 -.234E-04
   0.464E+02 0.811E+02 0.995E+02   -.638E+02 -.914E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.214E-04 -.321E-03 0.195E-03
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.934E+01 -.269E+02   -.576E-04 0.105E-03 0.248E-04
   -.497E+02 -.796E+02 -.104E+03   0.678E+02 0.887E+02 0.130E+03   -.182E+02 -.915E+01 -.254E+02   0.244E-03 -.403E-03 -.348E-03
   -.411E+02 -.843E+02 -.975E+02   0.586E+02 0.956E+02 0.125E+03   -.175E+02 -.113E+02 -.276E+02   0.178E-04 0.445E-03 -.191E-03
   -.647E+02 -.237E+02 -.163E+01   0.905E+02 0.428E+02 0.202E+01   -.258E+02 -.192E+02 -.388E+00   -.135E-03 -.586E-04 0.290E-03
   -.734E+02 -.267E+02 -.114E+02   0.993E+02 0.458E+02 0.129E+02   -.259E+02 -.191E+02 -.150E+01   0.155E-03 -.442E-03 -.436E-03
   -.636E+02 -.250E+02 -.473E-01   0.896E+02 0.441E+02 0.519E+00   -.260E+02 -.190E+02 -.463E+00   0.139E-03 0.814E-04 0.331E-03
   0.615E+02 0.242E+02 0.246E+01   -.873E+02 -.431E+02 -.299E+01   0.258E+02 0.189E+02 0.535E+00   0.399E-04 -.526E-04 -.112E-03
   0.750E+02 0.198E+02 0.232E+00   -.987E+02 -.414E+02 -.625E+00   0.237E+02 0.216E+02 0.388E+00   0.428E-03 -.386E-03 -.199E-03
   0.647E+02 0.229E+02 0.380E+01   -.904E+02 -.419E+02 -.385E+01   0.257E+02 0.191E+02 0.499E-01   0.753E-04 0.624E-04 0.127E-03
   0.524E+02 -.412E+02 -.159E+01   -.819E+02 0.539E+02 0.176E+01   0.295E+02 -.127E+02 -.177E+00   0.412E-04 -.151E-03 0.206E-03
   0.530E+02 -.366E+02 -.645E+01   -.824E+02 0.504E+02 0.622E+01   0.294E+02 -.138E+02 0.225E+00   -.155E-03 -.423E-03 -.554E-03
   0.505E+02 -.508E+02 0.284E+01   -.798E+02 0.637E+02 -.231E+01   0.293E+02 -.129E+02 -.533E+00   -.966E-04 0.226E-05 0.118E-03
   -.522E+02 0.466E+02 0.201E+01   0.815E+02 -.593E+02 -.238E+01   -.293E+02 0.127E+02 0.366E+00   -.470E-04 -.211E-03 -.167E-03
   -.601E+02 0.196E+02 0.450E+01   0.908E+02 -.309E+02 -.493E+01   -.307E+02 0.113E+02 0.436E+00   -.111E-03 0.249E-03 0.751E-04
   -.522E+02 0.424E+02 0.330E+01   0.817E+02 -.553E+02 -.333E+01   -.294E+02 0.128E+02 0.333E-01   -.138E-03 -.187E-03 0.223E-03
   0.115E+02 0.664E+02 0.441E+01   -.771E+01 -.983E+02 -.480E+01   -.375E+01 0.319E+02 0.384E+00   -.178E-03 0.115E-03 0.256E-03
   0.104E+02 0.700E+02 0.307E+01   -.585E+01 -.102E+03 -.377E+01   -.460E+01 0.317E+02 0.703E+00   -.225E-03 0.194E-04 -.448E-03
   0.939E+01 0.708E+02 0.110E+02   -.562E+01 -.103E+03 -.116E+02   -.378E+01 0.320E+02 0.546E+00   -.342E-03 -.110E-03 0.331E-05
   -.922E+01 -.696E+02 -.785E+01   0.576E+01 0.102E+03 0.865E+01   0.345E+01 -.320E+02 -.799E+00   -.192E-03 0.267E-04 -.867E-04
   0.135E+02 -.569E+02 -.500E+01   -.208E+02 0.881E+02 0.522E+01   0.736E+01 -.312E+02 -.222E+00   0.173E-04 0.188E-03 -.131E-03
   -.110E+02 -.659E+02 -.266E+01   0.721E+01 0.977E+02 0.334E+01   0.374E+01 -.318E+02 -.669E+00   -.102E-03 -.134E-03 0.262E-03
   -.859E+02 0.133E+02 0.582E+01   0.114E+03 0.150E+01 -.685E+01   -.285E+02 -.148E+02 0.103E+01   -.376E-05 -.942E-04 0.137E-03
   -.835E+02 0.675E+01 0.185E+02   0.112E+03 0.882E+01 -.218E+02   -.280E+02 -.156E+02 0.331E+01   -.639E-04 -.136E-03 -.125E-03
   -.873E+02 0.174E+02 0.526E+01   0.116E+03 -.244E+01 -.587E+01   -.285E+02 -.150E+02 0.602E+00   -.473E-04 -.115E-03 -.888E-04
   0.861E+02 -.135E+02 -.421E+01   -.115E+03 -.125E+01 0.407E+01   0.287E+02 0.147E+02 0.145E+00   -.164E-06 -.102E-03 -.519E-04
   0.658E+02 0.104E+02 -.200E+02   -.920E+02 -.270E+02 0.222E+02   0.262E+02 0.167E+02 -.213E+01   -.130E-03 0.153E-03 0.898E-05
   0.852E+02 -.121E+02 0.292E+01   -.114E+03 -.271E+01 -.303E+01   0.285E+02 0.148E+02 0.114E+00   -.349E-04 -.179E-04 0.298E-03
   0.319E+02 -.809E+02 0.541E+01   -.589E+02 0.981E+02 -.643E+01   0.270E+02 -.172E+02 0.102E+01   -.119E-03 -.544E-05 0.150E-03
   0.309E+02 -.777E+02 0.598E+01   -.581E+02 0.948E+02 -.855E+01   0.272E+02 -.171E+02 0.258E+01   -.916E-04 -.499E-04 -.899E-04
   0.321E+02 -.870E+02 0.512E+01   -.594E+02 0.105E+03 -.571E+01   0.273E+02 -.175E+02 0.590E+00   0.646E-04 -.150E-03 0.881E-04
   -.332E+02 0.826E+02 -.242E+01   0.604E+02 -.100E+03 0.201E+01   -.271E+02 0.175E+02 0.413E+00   0.169E-04 -.349E-04 -.151E-05
   -.553E+02 0.518E+02 -.210E+01   0.834E+02 -.653E+02 0.300E+01   -.281E+02 0.135E+02 -.901E+00   0.124E-03 -.189E-03 -.133E-03
   -.320E+02 0.799E+02 0.136E+01   0.591E+02 -.971E+02 -.133E+01   -.270E+02 0.172E+02 -.353E-01   -.502E-04 -.532E-04 0.233E-03
   0.550E+02 0.674E+02 -.244E+01   -.564E+02 -.994E+02 0.248E+01   0.139E+01 0.320E+02 -.365E-01   -.272E-04 -.492E-04 0.216E-03
   0.654E+02 0.695E+02 -.101E+02   -.679E+02 -.102E+03 0.105E+02   0.257E+01 0.322E+02 -.365E+00   -.893E-04 -.299E-03 -.577E-03
   0.545E+02 0.640E+02 -.737E+01   -.558E+02 -.960E+02 0.908E+01   0.133E+01 0.320E+02 -.169E+01   0.297E-05 -.101E-03 0.370E-03
   -.516E+02 -.671E+02 0.969E+01   0.530E+02 0.991E+02 -.118E+02   -.134E+01 -.320E+02 0.211E+01   -.177E-03 -.848E-04 -.189E-03
   -.418E+02 -.671E+02 0.212E+02   0.420E+02 0.991E+02 -.258E+02   -.208E+00 -.319E+02 0.459E+01   0.224E-03 -.291E-03 -.526E-03
   -.546E+02 -.687E+02 0.997E+01   0.560E+02 0.101E+03 -.111E+02   -.142E+01 -.321E+02 0.114E+01   0.290E-06 -.470E-04 0.733E-04
   -.107E+00 0.218E+00 0.311E+02   0.296E+00 0.229E+00 -.640E+02   -.191E+00 -.448E+00 0.329E+02   0.741E-05 -.552E-04 0.186E-03
   -.570E+01 -.874E+01 0.190E+02   0.904E+01 0.163E+02 -.511E+02   -.333E+01 -.758E+01 0.322E+02   0.604E-03 0.868E-03 -.834E-03
   0.217E+01 0.307E+01 0.515E+02   -.204E+01 -.250E+01 -.843E+02   -.126E+00 -.573E+00 0.328E+02   0.122E-03 0.135E-03 -.640E-03
   -.551E+00 -.461E+00 0.284E+02   0.110E+01 0.159E+01 -.612E+02   -.557E+00 -.113E+01 0.328E+02   0.349E-04 0.509E-04 -.533E-04
   0.401E+02 0.912E+02 -.568E+00   -.514E+02 -.122E+03 -.196E+02   0.113E+02 0.312E+02 0.202E+02   0.510E-03 0.957E-03 0.804E-03
   0.334E+00 0.794E-01 0.351E+02   -.267E+00 0.368E+00 -.680E+02   -.689E-01 -.449E+00 0.329E+02   0.295E-04 -.240E-04 0.782E-04
   0.106E+03 0.460E+02 0.449E+01   -.104E+03 -.468E+02 -.439E+01   -.190E+01 0.818E+00 -.101E+00   -.701E-04 -.605E-04 0.449E-03
   0.994E+02 0.343E+02 -.227E+02   -.975E+02 -.352E+02 0.216E+02   -.190E+01 0.926E+00 0.109E+01   -.721E-04 -.769E-04 -.449E-03
   0.115E+03 0.521E+02 0.210E+02   -.113E+03 -.529E+02 -.201E+02   -.186E+01 0.760E+00 -.883E+00   0.109E-03 -.214E-03 -.431E-04
   -.108E+03 -.484E+02 -.442E+01   0.106E+03 0.492E+02 0.396E+01   0.199E+01 -.754E+00 0.463E+00   -.293E-04 0.284E-03 -.349E-03
   -.117E+03 -.758E+02 -.100E+02   0.114E+03 0.746E+02 0.100E+02   0.295E+01 0.115E+01 0.304E-01   0.511E-03 0.224E-03 -.342E-04
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.174E+02   0.201E+01 -.784E+00 -.562E+00   0.110E-04 -.478E-04 0.355E-03
   -.966E+02 0.693E+02 0.522E+01   0.963E+02 -.672E+02 -.518E+01   0.344E+00 -.208E+01 -.423E-01   -.843E-04 -.351E-04 0.522E-03
   -.936E+02 0.644E+02 -.177E+02   0.934E+02 -.626E+02 0.166E+02   0.204E+00 -.178E+01 0.105E+01   0.171E-03 0.171E-03 -.883E-03
   -.984E+02 0.794E+02 0.287E+02   0.983E+02 -.774E+02 -.279E+02   0.118E+00 -.206E+01 -.800E+00   0.139E-03 0.219E-03 0.180E-03
   0.910E+02 -.710E+02 -.135E+01   -.907E+02 0.689E+02 0.116E+01   -.287E+00 0.212E+01 0.189E+00   -.218E-03 -.524E-04 -.719E-04
   0.109E+03 -.366E+02 -.612E+01   -.106E+03 0.348E+02 0.630E+01   -.232E+01 0.182E+01 -.186E+00   -.363E-03 0.202E-03 -.316E-03
   0.953E+02 -.698E+02 0.133E+02   -.950E+02 0.677E+02 -.128E+02   -.313E+00 0.212E+01 -.527E+00   0.281E-04 0.623E-04 0.267E-03
   -.114E+02 -.118E+03 0.629E+01   0.975E+01 0.117E+03 -.617E+01   0.163E+01 0.135E+01 -.122E+00   0.120E-03 0.931E-04 0.502E-03
   -.896E+01 -.115E+03 -.167E+02   0.752E+01 0.114E+03 0.160E+02   0.142E+01 0.144E+01 0.672E+00   0.146E-03 0.295E-03 -.724E-03
   -.758E+01 -.121E+03 0.355E+02   0.595E+01 0.119E+03 -.345E+02   0.163E+01 0.122E+01 -.101E+01   0.146E-05 0.217E-03 0.442E-04
   0.136E+02 0.112E+03 -.506E+01   -.120E+02 -.111E+03 0.465E+01   -.166E+01 -.129E+01 0.407E+00   0.274E-03 -.283E-04 -.135E-03
   -.491E+02 0.107E+03 -.724E+01   0.480E+02 -.105E+03 0.713E+01   0.116E+01 -.272E+01 0.112E+00   0.424E-03 -.121E-03 -.174E-03
   0.115E+02 0.117E+03 0.128E+02   -.991E+01 -.116E+03 -.123E+02   -.163E+01 -.130E+01 -.473E+00   -.537E-04 -.256E-04 0.434E-03
   0.559E+01 0.631E+01 -.702E+02   -.539E+01 -.621E+01 0.697E+02   -.204E+00 -.101E+00 0.495E+00   -.137E-03 -.181E-03 -.595E-03
   -.963E+01 -.105E+02 -.301E+02   0.931E+01 0.102E+02 0.311E+02   0.331E+00 0.283E+00 -.982E+00   -.158E-03 -.250E-03 0.187E-03
   0.268E+01 -.136E+00 -.451E+02   -.262E+01 0.127E+00 0.455E+02   -.657E-01 0.389E-02 -.412E+00   -.692E-04 -.821E-04 0.610E-03
   0.155E+00 0.122E+02 0.364E+02   -.293E-01 -.120E+02 -.371E+02   -.122E+00 -.266E+00 0.793E+00   -.414E-04 -.381E-03 -.435E-03
   0.212E+01 -.651E+01 0.666E+02   -.247E+01 0.661E+01 -.656E+02   0.348E+00 -.946E-01 -.928E+00   -.147E-04 -.159E-03 0.146E-03
   -.152E+01 -.464E+00 0.587E+02   0.150E+01 0.472E+00 -.585E+02   0.145E-01 -.725E-02 -.148E+00   -.142E-04 -.132E-03 0.440E-03
   0.420E+01 -.585E-01 -.602E+02   -.408E+01 0.372E-01 0.600E+02   -.120E+00 0.171E-01 0.182E+00   -.385E-04 -.205E-03 0.759E-04
   0.102E+02 -.169E+02 -.648E+02   -.105E+02 0.167E+02 0.640E+02   0.231E+00 0.227E+00 0.775E+00   -.292E-04 -.278E-03 -.525E-03
   0.409E+01 -.232E+01 -.375E+02   -.405E+01 0.230E+01 0.384E+02   -.453E-01 0.158E-01 -.845E+00   -.344E-04 -.290E-03 0.325E-03
   -.425E+01 0.414E+01 0.444E+02   0.422E+01 -.409E+01 -.448E+02   0.281E-01 -.517E-01 0.442E+00   -.106E-03 -.635E-04 0.221E-03
   -.608E+01 0.225E+02 0.295E+02   0.622E+01 -.224E+02 -.305E+02   -.140E+00 -.931E-01 0.968E+00   -.463E-03 -.285E-04 -.940E-03
   -.489E+01 -.239E+01 0.706E+02   0.474E+01 0.240E+01 -.701E+02   0.144E+00 -.568E-02 -.536E+00   -.686E-04 0.796E-04 0.496E-03
   0.103E+02 0.413E+02 0.220E+01   -.113E+02 -.406E+02 -.203E+01   0.102E+01 -.733E+00 -.183E+00   0.237E-04 0.363E-05 0.285E-03
   0.120E+02 0.383E+02 0.499E+01   -.130E+02 -.376E+02 -.502E+01   0.103E+01 -.640E+00 0.390E-01   -.186E-03 0.532E-04 -.318E-03
   0.859E+01 0.457E+02 0.277E+01   -.957E+01 -.449E+02 -.229E+01   0.976E+00 -.787E+00 -.478E+00   -.686E-04 0.245E-03 0.257E-03
   -.715E+01 -.429E+02 -.818E+00   0.813E+01 0.420E+02 0.627E+00   -.977E+00 0.839E+00 0.192E+00   0.621E-05 0.177E-05 -.114E-03
   -.184E+02 -.299E+02 -.678E+01   0.202E+02 0.289E+02 0.663E+01   -.185E+01 0.103E+01 0.154E+00   -.842E-04 0.200E-03 -.672E-04
   -.994E+01 -.407E+02 0.331E+01   0.110E+02 0.399E+02 -.290E+01   -.103E+01 0.789E+00 -.420E+00   -.159E-05 0.144E-03 0.167E-03
   -.411E+02 -.129E+02 0.190E+01   0.409E+02 0.117E+02 -.178E+01   0.150E+00 0.126E+01 -.130E+00   0.154E-03 0.118E-03 0.216E-03
   -.426E+02 -.163E+02 0.159E+01   0.424E+02 0.150E+02 -.208E+01   0.237E+00 0.132E+01 0.487E+00   0.194E-03 0.477E-04 -.174E-03
   -.444E+02 -.131E+02 0.921E+00   0.441E+02 0.121E+02 -.261E+00   0.303E+00 0.109E+01 -.663E+00   -.930E-04 -.129E-03 -.420E-04
   0.401E+02 0.135E+02 0.143E-01   -.399E+02 -.122E+02 0.285E-01   -.234E+00 -.126E+01 -.424E-01   0.261E-03 0.194E-03 -.153E-03
   0.465E+02 -.286E+01 -.199E+01   -.465E+02 0.496E+01 0.208E+01   0.403E-01 -.211E+01 -.846E-01   -.557E-04 0.105E-03 -.580E-04
   0.409E+02 0.126E+02 0.293E+01   -.407E+02 -.113E+02 -.259E+01   -.172E+00 -.134E+01 -.353E+00   0.168E-04 0.925E-04 0.301E-03
   0.313E+02 -.283E+02 0.282E+00   -.302E+02 0.288E+02 -.114E+00   -.112E+01 -.529E+00 -.176E+00   0.193E-04 0.108E-03 0.269E-03
   0.324E+02 -.290E+02 -.722E+01   -.316E+02 0.292E+02 0.692E+01   -.778E+00 -.285E+00 0.310E+00   -.524E-04 -.131E-04 -.368E-03
   0.306E+02 -.359E+02 0.398E+01   -.294E+02 0.364E+02 -.330E+01   -.116E+01 -.468E+00 -.693E+00   0.886E-04 -.114E-03 0.210E-03
   -.300E+02 0.280E+02 0.124E+01   0.288E+02 -.285E+02 -.141E+01   0.124E+01 0.567E+00 0.168E+00   -.129E-03 0.348E-04 0.731E-04
   -.174E+02 0.123E+02 0.961E+01   0.172E+02 -.127E+02 -.760E+01   0.207E+00 0.438E+00 -.202E+01   -.279E-03 -.784E-03 -.703E-04
   -.319E+02 0.285E+02 0.348E+01   0.307E+02 -.290E+02 -.305E+01   0.119E+01 0.443E+00 -.439E+00   0.654E-04 -.617E-05 0.245E-03
   0.104E+01 0.199E+01 -.744E+02   -.117E+01 -.222E+01 0.823E+02   0.136E+00 0.242E+00 -.786E+01   0.187E-04 0.121E-04 -.517E-04
   0.360E+00 -.356E+01 -.774E+02   0.119E+00 0.528E+01 0.854E+02   -.485E+00 -.173E+01 -.791E+01   0.279E-04 0.383E-04 -.125E-03
   0.615E-01 0.651E+00 -.750E+02   -.733E-01 -.747E+00 0.828E+02   0.960E-02 0.920E-01 -.784E+01   0.852E-05 0.685E-06 0.666E-04
   0.359E+00 0.881E+00 -.751E+02   -.407E+00 -.978E+00 0.830E+02   0.473E-01 0.953E-01 -.785E+01   0.770E-05 -.479E-05 0.642E-04
   -.817E+01 -.138E+02 0.288E+02   0.985E+01 0.182E+02 -.319E+02   -.167E+01 -.436E+01 0.307E+01   0.378E-05 0.873E-05 0.971E-05
   0.415E+00 0.152E+01 -.733E+02   -.451E+00 -.171E+01 0.811E+02   0.368E-01 0.183E+00 -.783E+01   0.128E-04 0.496E-05 0.394E-04
   0.576E+01 0.132E+02 -.741E+02   -.651E+01 -.148E+02 0.818E+02   0.801E+00 0.177E+01 -.765E+01   0.577E-04 0.700E-04 -.360E-04
 -----------------------------------------------------------------------------------------------
   -.552E+01 -.144E+02 -.138E+03   0.284E-13 -.426E-13 0.682E-12   0.553E+01 0.144E+02 0.138E+03   -.856E-03 -.105E-02 -.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83934      0.70316      0.43103        -0.001930     -0.004359      0.003464
      2.73331      0.63279      7.38256         0.007055      0.007150     -0.008238
      2.84017      0.68073     14.24942        -0.005683      0.000731     -0.001624
      1.89772      7.53217      6.37840        -0.001578     -0.004114      0.001004
      2.08625      7.57193     13.26041         0.007193      0.005778     -0.007306
      1.90221      7.55342     20.20877         0.003818     -0.003734      0.002763
      7.56865      2.12461      0.44571        -0.000544     -0.000537      0.003107
      7.66601      2.09045      7.39642        -0.007744     -0.001679     -0.008006
      7.48766      2.13178     14.28142         0.004658      0.000413      0.002658
     -2.68888      6.12509      6.36205        -0.007642     -0.000075      0.003539
     -2.88715      6.21984     13.22639        -0.010479     -0.003994     -0.008592
     -2.72395      6.14075     20.19412        -0.004700     -0.000871      0.001603
      3.94893      5.45474      0.41875        -0.004351     -0.006931      0.000855
      3.93622      5.36506      7.32341        -0.002768      0.005281      0.000539
      3.92134      5.33784     14.19434        -0.003740     -0.010839     -0.004516
      0.83401      2.93260      6.41606        -0.003238     -0.001882     -0.001281
      0.79459      2.82653     13.37631         0.016264      0.048378      0.020591
      0.83639      2.90308     20.22958        -0.002911      0.001744      0.006062
      1.92497      7.61097      3.88261        -0.002660     -0.005473     -0.000949
      1.94805      7.55167     10.77465        -0.002488     -0.000826     -0.004628
      1.91718      7.58641     17.70693        -0.006583     -0.001556      0.001641
      2.93101      0.73312      2.93307        -0.001700     -0.003289      0.002547
      3.01158      0.71751      9.87595        -0.002591     -0.002781     -0.005890
      2.90706      0.67990     16.75113         0.001645     -0.001825     -0.000428
     -2.71702      6.15603      3.86106        -0.004336     -0.001689      0.002186
     -2.74995      6.16860     10.74337        -0.001847      0.001089     -0.007015
     -2.73659      6.14991     17.69142        -0.000203     -0.001418      0.000204
      7.46183      2.16518      2.94446        -0.003107     -0.004101      0.003737
      7.35572      2.17595      9.87467         0.007913     -0.010312     -0.001410
      7.45130      2.15447     16.78001        -0.006243     -0.007880      0.006861
      0.82845      2.73500      3.91805        -0.002571     -0.001093     -0.003191
      0.76044      2.43539     10.93502         0.005782      0.000806      0.026067
      0.81737      2.79869     17.73195        -0.000039     -0.007307      0.004874
      3.96592      5.43784      2.92040        -0.001290      0.001879     -0.000550
      3.96661      5.39268      9.83379        -0.002756     -0.010721     -0.003746
      3.95078      5.47273     16.70534         0.005819      0.014962     -0.002250
     -0.83608      4.03795      1.70047         0.001677      0.001366      0.001667
     -0.83081      4.01445      8.69375         0.007796     -0.004857     -0.001588
     -0.86879      4.02721     15.52077        -0.011355     -0.007110      0.009318
      5.63205      4.26016      5.10036        -0.000234     -0.001693      0.000530
      5.67306      4.18959     11.99483         0.007208     -0.011358     -0.004909
      5.61834      4.25520     18.93624        -0.005507     -0.003998     -0.004177
      1.71786      5.53783      1.68085        -0.006921     -0.000958     -0.001143
      1.71690      5.54927      8.59757        -0.005122     -0.007542     -0.000749
      1.70599      5.50437     15.47701         0.007515     -0.002373      0.000124
      3.06511      2.74599      5.14584        -0.006512      0.001058     -0.002162
      3.03657      2.64409     12.08040         0.011922      0.006756      0.003978
      3.06654      2.74881     18.95285         0.001858     -0.005099      0.000759
     -0.85148      7.00680      1.65641        -0.001800     -0.009978     -0.000555
     -0.82033      6.99794      8.56250        -0.004442     -0.003030     -0.003150
     -0.86462      6.96574     15.45579        -0.006809      0.002298     -0.006400
      5.66821      1.29936      5.17185        -0.002159     -0.012113     -0.001399
      5.66290      1.24290     12.06736        -0.001636     -0.001992     -0.001763
      5.64398      1.28175     18.97332        -0.001988     -0.000302      0.002889
      5.03754      1.04504      1.61821        -0.004464     -0.005759     -0.002015
      5.00762      1.05793      8.42922         0.003771     -0.006225      0.007144
      5.02727      1.00672     15.44713        -0.000097     -0.003696     -0.007568
     -0.24699      7.26727      5.12019        -0.005848     -0.007617      0.000762
     -0.13041      7.17564     12.12592         0.000488     -0.002267      0.005171
     -0.24464      7.24305     18.94333        -0.001459     -0.002239      0.005282
      6.15735      3.84847      1.62894         0.001229     -0.003746     -0.000228
      6.16335      3.83912      8.46896         0.008364     -0.006198      0.007146
      6.12523      3.85339     15.48597        -0.005647     -0.001676      0.001197
     -1.35792      4.42840      5.09523        -0.002922      0.000381      0.002230
     -1.37277      4.54736     12.07259        -0.000877      0.004855     -0.001979
     -1.37226      4.44123     18.93535        -0.004714     -0.000844      0.000258
      3.16218      3.41684      1.66987        -0.002378     -0.001724      0.002278
      3.09095      3.38137      8.62433         0.003096     -0.007894     -0.008684
      3.15083      3.38269     15.54643         0.004682     -0.002014      0.012003
      1.61828      4.86342      5.04186        -0.002324      0.000336     -0.002573
      1.55765      4.70050     11.87942         0.011723      0.012968     -0.021229
      1.62986      4.87456     18.90140         0.000533     -0.004859     -0.004924
      0.01052      0.01091      1.90526        -0.002063     -0.001890      0.002692
      4.73373      8.20823      8.79036         0.006935      0.010289      0.014646
      4.76927      8.27797     15.73960         0.001354      0.001898     -0.006236
      0.00173     -0.01084      5.37440        -0.002333      0.000002     -0.009536
      9.63288      0.21792     12.05015         0.006583      0.014971     -0.008929
      0.00469      0.00936     19.16786        -0.001247     -0.001709      0.006068
      1.20311      2.08034      1.67336        -0.000773     -0.002968     -0.001558
      1.13449      2.01306      8.53647         0.005991      0.009775     -0.002648
      1.20621      2.05139     15.58012         0.001393      0.003686      0.001676
      3.57435      6.19793      5.08894        -0.000206     -0.002841     -0.001268
      3.53086      6.04661     12.01252         0.007811      0.010000     -0.006795
      3.58607      6.20418     18.94997        -0.000754     -0.001916     -0.002635
      7.16921      0.01131      1.66132        -0.001949     -0.002275     -0.000518
      7.12269     -0.00410      8.51652         0.008195     -0.004527      0.002204
      7.16795      0.00007     15.53400        -0.000250     -0.004109     -0.001607
      2.38598      0.00665      5.09164        -0.001474     -0.002122     -0.000080
      2.64874     -0.02176     12.03622        -0.001037     -0.002145     -0.000653
      2.39932      0.00080     18.96490        -0.001511     -0.002187     -0.000859
     -3.57479      6.20997      1.65063        -0.002608     -0.002803     -0.000932
     -3.56992      6.18292      8.48871        -0.012096     -0.000018      0.005135
      5.96180      6.21314     15.50839         0.003524     -0.000841     -0.002558
     -1.19461      2.06167      5.10795        -0.003026     -0.000581     -0.001603
      7.96041      2.29240     12.06508        -0.010513      0.001687     -0.000531
     -1.19330      2.08082     18.97802        -0.000729     -0.001801      0.000642
      0.02533      5.48838      6.82374        -0.002171     -0.002872      0.000040
      0.03606      5.42030     13.81970         0.006400     -0.013039      0.000537
      0.01827      5.50650     20.69267        -0.000950     -0.005570     -0.002224
      4.74023      2.83813      6.79064         0.003893     -0.009909     -0.000033
      4.73132      2.77191     13.80509        -0.001078      0.003461      0.000592
      4.76919      2.78534     20.66976        -0.002203     -0.000034      0.000524
      4.79843      2.74413      3.38510        -0.001613     -0.004400     -0.000515
      4.75516      2.70484     10.24970         0.000089     -0.000263     -0.001182
      4.79335      2.72561     17.26578         0.001064     -0.009511      0.000434
     -0.01117      5.56088      3.36508        -0.002777     -0.002411     -0.000403
     -0.01063      5.59425     10.26277        -0.001477      0.002940     -0.001488
     -0.01372      5.53142     17.23508        -0.002258      0.002749     -0.001316
      3.68427      0.26475      1.65902        -0.001030      0.007258     -0.007492
      3.67631      0.24919      8.54863         0.002767      0.000622      0.007114
      3.67482      0.22578     15.48468        -0.001757     -0.012238     -0.006622
      1.11164      8.03696      5.13438         0.000414      0.007409      0.001298
      1.20207      7.99340     12.06033         0.003603      0.001641      0.004434
      1.10878      8.02319     18.96358        -0.001653     -0.006298     -0.004955
      7.50894      3.06601      1.68030        -0.011789     -0.003541     -0.007112
      7.50549      3.05451      8.59519        -0.013023      0.001895     -0.003185
      7.47098      3.06500     15.52972         0.014019      0.008763     -0.002949
     -2.70395      5.22007      5.09966        -0.008581     -0.006172      0.000314
     -2.76295      5.27359     12.00873         0.006768     -0.004605      0.007140
     -2.72395      5.22516     18.94346         0.004667     -0.001990     -0.005857
      3.16307      4.97949      1.67398         0.005412     -0.005156     -0.007763
      3.14110      4.94304      8.59013         0.006473      0.001431      0.001827
      3.15134      4.94378     15.49356        -0.008902      0.006269     -0.010058
      1.61779      3.30327      5.12415         0.007753     -0.004623     -0.004701
      1.57418      3.15458     12.07958        -0.000581      0.017083     -0.002494
      1.62352      3.31373     18.95905        -0.003704      0.002126     -0.008095
     -4.79134      8.23048      6.35183        -0.000027      0.004993      0.003581
      0.14807      0.45043     13.00087        -0.006675     -0.012900      0.036543
      0.00336     -0.00259     20.14697        -0.002262     -0.004364     -0.004891
      0.00462     -0.00146      2.88360        -0.001535     -0.002121     -0.003351
      0.39338      1.06671     11.52308         0.015640      0.043897      0.033618
      4.76459      8.25544     16.71948         0.000689     -0.000963     -0.012354
      4.63402      7.98751      9.73601         0.046105      0.093086      0.006704
 -----------------------------------------------------------------------------------
    total drift:                                0.009694     -0.000395     -0.010804


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.72231908 eV

  energy  without entropy=     -941.72231908  energy(sigma->0) =     -941.72231908
 
 d Force = 0.1258276E-02[ 0.120E-02, 0.132E-02]  d Energy = 0.1265591E-02-0.732E-05
 d Force =-0.1789247E+00[-0.179E+00,-0.179E+00]  d Ewald  =-0.1789235E+00-0.125E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.50805     -2.98601     -0.18900
     -2.98601    -49.92333     -1.14719
     -0.18900     -1.14719    -48.82032
  FORCES: max atom, RMS     0.104094    0.015033
  FORCE total and by dimension    0.173370    0.093086
  Stress total and by dimension   85.142995   49.923329
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.5847
 eigenvalue spectrum of G is  0.3109  4.8442  2.5989


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.18 KBytes
  max/ min on nodes  :       5768.71       4784.95

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.60: real time    9.65


----------------------------------------- Iteration   93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9484376E-01  (-0.5281848E+01)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8853087 magnetization 

 Broyden mixing:
  rms(total) = 0.14481E+00    rms(broyden)= 0.14394E+00
  rms(prec ) = 0.14778E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.48354882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07155099
  PAW double counting   =    101788.52150683  -101784.74625812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.95553363
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.62747526 eV

  energy without entropy =     -941.62747526  energy(sigma->0) =     -941.62747526


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1232710E+00  (-0.1358834E+00)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8861258 magnetization 

 Broyden mixing:
  rms(total) = 0.68255E-01    rms(broyden)= 0.68068E-01
  rms(prec ) = 0.71156E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9418
  0.9418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17327.64863114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.01573644
  PAW double counting   =    101824.34538370  -101820.63766926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.79037349
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75074625 eV

  energy without entropy =     -941.75074625  energy(sigma->0) =     -941.75074625


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5110
 total energy-change (2. order) : 0.7471549E-02  (-0.3787324E-02)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8810441 magnetization 

 Broyden mixing:
  rms(total) = 0.43715E-01    rms(broyden)= 0.43691E-01
  rms(prec ) = 0.45690E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6670
  1.0364  2.2976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.36203331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06358051
  PAW double counting   =    101814.85209826  -101811.15804474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.10368291
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74327470 eV

  energy without entropy =     -941.74327470  energy(sigma->0) =     -941.74327470


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4391
 total energy-change (2. order) : 0.1178191E-02  (-0.2605000E-02)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8739792 magnetization 

 Broyden mixing:
  rms(total) = 0.15083E-01    rms(broyden)= 0.15068E-01
  rms(prec ) = 0.15980E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3641
  2.2505  0.9209  0.9209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17329.10877843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11129989
  PAW double counting   =    101795.48410199  -101791.77272264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.42080482
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74209650 eV

  energy without entropy =     -941.74209650  energy(sigma->0) =     -941.74209650


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.15
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.57

 eigenvalue-minimisations  :  6537
 total energy-change (2. order) : 0.7192198E-03  (-0.1714374E-03)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8731198 magnetization 

 Broyden mixing:
  rms(total) = 0.72179E-02    rms(broyden)= 0.72167E-02
  rms(prec ) = 0.75905E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4207
  2.3582  1.2042  1.2042  0.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.90087955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09618847
  PAW double counting   =    101794.73465633  -101791.00989100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.62625903
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74137729 eV

  energy without entropy =     -941.74137729  energy(sigma->0) =     -941.74137729


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6454
 total energy-change (2. order) :-0.1959021E-04  (-0.1336627E-03)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8739595 magnetization 

 Broyden mixing:
  rms(total) = 0.32097E-02    rms(broyden)= 0.32041E-02
  rms(prec ) = 0.34072E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4163
  2.4873  1.0342  1.0342  1.2629  1.2629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.79310312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08726715
  PAW double counting   =    101792.18106258  -101788.42712706
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75430393
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74139688 eV

  energy without entropy =     -941.74139688  energy(sigma->0) =     -941.74139688


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.15: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.57

 eigenvalue-minimisations  :  6586
 total energy-change (2. order) :-0.5222741E-05  (-0.3992707E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8731633 magnetization 

 Broyden mixing:
  rms(total) = 0.22125E-02    rms(broyden)= 0.22115E-02
  rms(prec ) = 0.23421E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4428
  2.6074  2.0061  1.0353  1.0353  0.9864  0.9864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.88253251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09329053
  PAW double counting   =    101792.58830941  -101788.82883174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.67644529
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74140210 eV

  energy without entropy =     -941.74140210  energy(sigma->0) =     -941.74140210


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.16: real time    1.16
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.57: real time    1.58

 eigenvalue-minimisations  :  6587
 total energy-change (2. order) : 0.2744637E-06  (-0.1153211E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8731131 magnetization 

 Broyden mixing:
  rms(total) = 0.34141E-03    rms(broyden)= 0.34059E-03
  rms(prec ) = 0.36466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  2.6106  2.0535  1.0374  1.0374  1.0369  1.0369  0.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.87486148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09214412
  PAW double counting   =    101792.55059219  -101788.77584078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69824338
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74140182 eV

  energy without entropy =     -941.74140182  energy(sigma->0) =     -941.74140182


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5179
 total energy-change (2. order) :-0.4000321E-05  (-0.4400047E-05)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8731659 magnetization 

 Broyden mixing:
  rms(total) = 0.24216E-03    rms(broyden)= 0.24174E-03
  rms(prec ) = 0.25922E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4608
  2.7236  2.2736  1.7727  1.0026  1.0026  1.0066  1.0066  0.8979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.87560560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09206333
  PAW double counting   =    101792.54727492  -101788.77013703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69980894
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74140582 eV

  energy without entropy =     -941.74140582  energy(sigma->0) =     -941.74140582


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   93(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4070
 total energy-change (2. order) :-0.7602212E-06  (-0.7544495E-06)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8731659 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.10359298
  -Hartree energ DENC   =    -17328.88371521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09244846
  PAW double counting   =    101792.64326575  -101788.86300950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69520359
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74140658 eV

  energy without entropy =     -941.74140658  energy(sigma->0) =     -941.74140658


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2368       2 -71.5260       3 -71.5974       4 -71.3386       5 -71.8507
       6 -71.2572       7 -71.2275       8 -71.4927       9 -71.6681      10 -71.3264
      11 -71.7882      12 -71.2490      13 -71.2317      14 -71.5244      15 -71.6305
      16 -71.3418      17 -71.8485      18 -71.2678      19 -71.2834      20 -71.8268
      21 -71.3449      22 -71.2083      23 -71.5956      24 -71.4704      25 -71.3072
      26 -71.8087      27 -71.3319      28 -71.2118      29 -71.6585      30 -71.5017
      31 -71.2845      32 -72.2740      33 -71.3643      34 -71.2045      35 -71.6008
      36 -71.4668      37 -71.4449      38 -71.7946      39 -71.7824      40 -71.5511
      41 -72.1115      42 -71.5318      43 -71.4368      44 -71.7470      45 -71.7988
      46 -71.5606      47 -72.0779      48 -71.5417      49 -71.4522      50 -71.7786
      51 -71.7554      52 -71.5318      53 -72.1462      54 -71.5352      55 -71.4299
      56 -71.7479      57 -71.7330      58 -71.5068      59 -72.1831      60 -71.5092
      61 -71.4219      62 -71.7446      63 -71.7468      64 -71.5109      65 -72.1325
      66 -71.5024      67 -71.4249      68 -71.7503      69 -71.7527      70 -71.5225
      71 -72.1701      72 -71.5145      73 -70.9005      74 -71.2827      75 -71.1986
      76 -70.9938      77 -73.8664      78 -70.9729      79 -44.2980      80 -44.7631
      81 -44.5293      82 -44.4130      83 -45.3025      84 -44.4124      85 -44.3060
      86 -44.5853      87 -44.6050      88 -44.4043      89 -44.9946      90 -44.3727
      91 -44.3038      92 -44.5978      93 -44.6260      94 -44.3925      95 -45.1411
      96 -44.3704      97 -44.8442      98 -45.0541      99 -44.6420     100 -44.6884
     101 -45.0390     102 -44.5734     103 -44.6637     104 -45.1137     105 -44.7823
     106 -44.5601     107 -44.9763     108 -44.7426     109 -86.2651     110 -86.5928
     111 -86.5755     112 -86.3525     113 -86.9269     114 -86.3452     115 -86.2626
     116 -86.6054     117 -86.6009     118 -86.3572     119 -86.8855     120 -86.3396
     121 -86.2594     122 -86.5917     123 -86.5967     124 -86.3637     125 -87.0295
     126 -86.3548     127 -35.7214     128 -37.7655     129 -35.6846     130 -35.6294
     131 -36.4733     132 -35.8854     133 -36.0643
 
 
 
 E-fermi :   2.3161     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4174      2.00000
      2     -36.2884      2.00000
      3     -36.2225      2.00000
      4     -36.1761      2.00000
      5     -36.1563      2.00000
      6     -36.1370      2.00000
      7     -36.1030      2.00000
      8     -35.9516      2.00000
      9     -35.8975      2.00000
     10     -35.8807      2.00000
     11     -35.8604      2.00000
     12     -35.8159      2.00000
     13     -35.7730      2.00000
     14     -35.7542      2.00000
     15     -35.7494      2.00000
     16     -35.7311      2.00000
     17     -35.7257      2.00000
     18     -35.7135      2.00000
     19     -35.6919      2.00000
     20     -35.6799      2.00000
     21     -35.6633      2.00000
     22     -35.5374      2.00000
     23     -35.5353      2.00000
     24     -35.5276      2.00000
     25     -35.5162      2.00000
     26     -35.4986      2.00000
     27     -35.4961      2.00000
     28     -35.4309      2.00000
     29     -35.4283      2.00000
     30     -35.4224      2.00000
     31     -18.8066      2.00000
     32     -18.6464      2.00000
     33     -18.6042      2.00000
     34     -18.4222      2.00000
     35     -18.3560      2.00000
     36     -18.3155      2.00000
     37     -18.3073      2.00000
     38     -18.2812      2.00000
     39     -18.2399      2.00000
     40     -18.2244      2.00000
     41     -18.0913      2.00000
     42     -18.0785      2.00000
     43     -18.0401      2.00000
     44     -18.0353      2.00000
     45     -18.0202      2.00000
     46     -18.0134      2.00000
     47     -17.9641      2.00000
     48     -17.8843      2.00000
     49     -17.8814      2.00000
     50     -17.7029      2.00000
     51     -17.6152      2.00000
     52     -17.5725      2.00000
     53     -17.5341      2.00000
     54     -17.5031      2.00000
     55     -17.4592      2.00000
     56     -17.4414      2.00000
     57     -17.4172      2.00000
     58     -17.3697      2.00000
     59     -17.3561      2.00000
     60     -17.3493      2.00000
     61     -17.3068      2.00000
     62     -17.2912      2.00000
     63     -17.2806      2.00000
     64     -17.2675      2.00000
     65     -17.2325      2.00000
     66     -17.1997      2.00000
     67     -17.1908      2.00000
     68     -17.1837      2.00000
     69     -17.1757      2.00000
     70     -17.1748      2.00000
     71     -17.1571      2.00000
     72     -17.1341      2.00000
     73     -17.1087      2.00000
     74     -17.0944      2.00000
     75     -17.0753      2.00000
     76     -17.0586      2.00000
     77     -17.0553      2.00000
     78     -17.0496      2.00000
     79     -17.0478      2.00000
     80     -17.0369      2.00000
     81     -17.0070      2.00000
     82     -17.0030      2.00000
     83     -16.9961      2.00000
     84     -16.9906      2.00000
     85     -16.9741      2.00000
     86     -16.9682      2.00000
     87     -16.9530      2.00000
     88     -16.9488      2.00000
     89     -16.9433      2.00000
     90     -16.9349      2.00000
     91     -16.9065      2.00000
     92     -16.9006      2.00000
     93     -16.8890      2.00000
     94     -16.8856      2.00000
     95     -16.8808      2.00000
     96     -16.8780      2.00000
     97     -16.8656      2.00000
     98     -16.8465      2.00000
     99     -16.8335      2.00000
    100     -16.8263      2.00000
    101     -16.8207      2.00000
    102     -16.8194      2.00000
    103     -16.8167      2.00000
    104     -16.7875      2.00000
    105     -16.7749      2.00000
    106     -16.7677      2.00000
    107     -16.7628      2.00000
    108     -16.7574      2.00000
    109     -16.7554      2.00000
    110     -16.7302      2.00000
    111     -16.7214      2.00000
    112     -16.7068      2.00000
    113     -16.6913      2.00000
    114     -16.6889      2.00000
    115     -16.6867      2.00000
    116     -16.6782      2.00000
    117     -16.6711      2.00000
    118     -16.6650      2.00000
    119     -16.6618      2.00000
    120     -16.6537      2.00000
    121     -16.6367      2.00000
    122     -16.6309      2.00000
    123     -16.5996      2.00000
    124     -16.5949      2.00000
    125     -16.5716      2.00000
    126     -16.5633      2.00000
    127     -16.5546      2.00000
    128     -16.5516      2.00000
    129     -16.5478      2.00000
    130     -16.5385      2.00000
    131     -16.5364      2.00000
    132     -16.4613      2.00000
    133     -16.4569      2.00000
    134     -16.4411      2.00000
    135     -16.4294      2.00000
    136     -16.4245      2.00000
    137     -16.3953      2.00000
    138     -16.3416      2.00000
    139     -16.3383      2.00000
    140     -15.8702      2.00000
    141     -15.7488      2.00000
    142     -15.7412      2.00000
    143     -15.7127      2.00000
    144     -15.5932      2.00000
    145     -15.5613      2.00000
    146     -15.5434      2.00000
    147     -15.4702      2.00000
    148     -15.4311      2.00000
    149     -15.4076      2.00000
    150     -15.3857      2.00000
    151     -15.3822      2.00000
    152     -15.3668      2.00000
    153     -15.3640      2.00000
    154     -15.3536      2.00000
    155     -15.3067      2.00000
    156     -15.2728      2.00000
    157     -15.2672      2.00000
    158     -15.2258      2.00000
    159     -15.2170      2.00000
    160     -15.2065      2.00000
    161     -15.2027      2.00000
    162     -15.1907      2.00000
    163     -15.1783      2.00000
    164     -15.1771      2.00000
    165     -15.1588      2.00000
    166     -15.1513      2.00000
    167     -15.1452      2.00000
    168     -15.1315      2.00000
    169     -15.1252      2.00000
    170     -15.0919      2.00000
    171     -15.0831      2.00000
    172     -15.0684      2.00000
    173     -15.0579      2.00000
    174     -15.0535      2.00000
    175     -15.0226      2.00000
    176     -14.9761      2.00000
    177     -14.9718      2.00000
    178     -14.9656      2.00000
    179     -14.9568      2.00000
    180     -14.9519      2.00000
    181     -14.9470      2.00000
    182     -14.9337      2.00000
    183     -14.9290      2.00000
    184     -14.9257      2.00000
    185     -14.8900      2.00000
    186     -14.8526      2.00000
    187     -14.8482      2.00000
    188     -14.8368      2.00000
    189     -14.8340      2.00000
    190     -14.8289      2.00000
    191     -14.8042      2.00000
    192     -14.7579      2.00000
    193     -14.7535      2.00000
    194     -14.7443      2.00000
    195     -14.7407      2.00000
    196     -14.5652      2.00000
    197     -14.5400      2.00000
    198     -14.4492      2.00000
    199      -6.4989      2.00000
    200      -5.5357      2.00000
    201      -5.2791      2.00000
    202      -5.2290      2.00000
    203      -5.1552      2.00000
    204      -5.1228      2.00000
    205      -4.9767      2.00000
    206      -4.9523      2.00000
    207      -4.9390      2.00000
    208      -4.9255      2.00000
    209      -4.9123      2.00000
    210      -4.8139      2.00000
    211      -4.7344      2.00000
    212      -4.7274      2.00000
    213      -4.6797      2.00000
    214      -4.6700      2.00000
    215      -4.6409      2.00000
    216      -4.5857      2.00000
    217      -4.5842      2.00000
    218      -3.6007      2.00000
    219      -3.3875      2.00000
    220      -3.3296      2.00000
    221      -3.2357      2.00000
    222      -3.1904      2.00000
    223      -3.0955      2.00000
    224      -3.0808      2.00000
    225      -3.0692      2.00000
    226      -3.0427      2.00000
    227      -3.0243      2.00000
    228      -3.0186      2.00000
    229      -2.9836      2.00000
    230      -2.9309      2.00000
    231      -2.9180      2.00000
    232      -2.8917      2.00000
    233      -2.8797      2.00000
    234      -2.8435      2.00000
    235      -2.8331      2.00000
    236      -2.8283      2.00000
    237      -2.8174      2.00000
    238      -2.8130      2.00000
    239      -2.7875      2.00000
    240      -2.7696      2.00000
    241      -2.7540      2.00000
    242      -2.7435      2.00000
    243      -2.7262      2.00000
    244      -2.7121      2.00000
    245      -2.6627      2.00000
    246      -2.6612      2.00000
    247      -2.6393      2.00000
    248      -2.6334      2.00000
    249      -2.6202      2.00000
    250      -2.6132      2.00000
    251      -2.6003      2.00000
    252      -2.5577      2.00000
    253      -2.5493      2.00000
    254      -2.5295      2.00000
    255      -2.5249      2.00000
    256      -2.5220      2.00000
    257      -2.4704      2.00000
    258      -2.4591      2.00000
    259      -2.4403      2.00000
    260      -2.4359      2.00000
    261      -2.3606      2.00000
    262      -2.3531      2.00000
    263      -2.3486      2.00000
    264      -2.3413      2.00000
    265      -2.3310      2.00000
    266      -2.3173      2.00000
    267      -2.2929      2.00000
    268      -2.2914      2.00000
    269      -2.2907      2.00000
    270      -2.2121      2.00000
    271      -2.1928      2.00000
    272      -2.1883      2.00000
    273      -2.1650      2.00000
    274      -2.1630      2.00000
    275      -2.0848      2.00000
    276      -1.9342      2.00000
    277      -1.6282      2.00000
    278      -1.4648      2.00000
    279      -1.3572      2.00000
    280      -1.2845      2.00000
    281      -1.1400      2.00000
    282      -1.0653      2.00000
    283      -1.0432      2.00000
    284      -0.9982      2.00000
    285      -0.9461      2.00000
    286      -0.8995      2.00000
    287      -0.8952      2.00000
    288      -0.8648      2.00000
    289      -0.8396      2.00000
    290      -0.8242      2.00000
    291      -0.7973      2.00000
    292      -0.7489      2.00000
    293      -0.7277      2.00000
    294      -0.7134      2.00000
    295      -0.6999      2.00000
    296      -0.6767      2.00000
    297      -0.6321      2.00000
    298      -0.6201      2.00000
    299      -0.6068      2.00000
    300      -0.6000      2.00000
    301      -0.5796      2.00000
    302      -0.5751      2.00000
    303      -0.5381      2.00000
    304      -0.5227      2.00000
    305      -0.5172      2.00000
    306      -0.5138      2.00000
    307      -0.4566      2.00000
    308      -0.4432      2.00000
    309      -0.4280      2.00000
    310      -0.4190      2.00000
    311      -0.4078      2.00000
    312      -0.4023      2.00000
    313      -0.3945      2.00000
    314      -0.3856      2.00000
    315      -0.3770      2.00000
    316      -0.3544      2.00000
    317      -0.3071      2.00000
    318      -0.2919      2.00000
    319      -0.2793      2.00000
    320      -0.2752      2.00000
    321      -0.2496      2.00000
    322      -0.2451      2.00000
    323      -0.2373      2.00000
    324      -0.2336      2.00000
    325      -0.1804      2.00000
    326      -0.1775      2.00000
    327      -0.1685      2.00000
    328      -0.1286      2.00000
    329      -0.1168      2.00000
    330      -0.1110      2.00000
    331      -0.1055      2.00000
    332      -0.1022      2.00000
    333      -0.0885      2.00000
    334      -0.0829      2.00000
    335      -0.0332      2.00000
    336      -0.0140      2.00000
    337      -0.0028      2.00000
    338       0.0097      2.00000
    339       0.0937      2.00000
    340       0.1051      2.00000
    341       0.1103      2.00000
    342       0.1225      2.00000
    343       0.1413      2.00000
    344       0.1570      2.00000
    345       0.1969      2.00000
    346       0.2017      2.00000
    347       0.2175      2.00000
    348       0.2240      2.00000
    349       0.2503      2.00000
    350       0.2574      2.00000
    351       0.2671      2.00000
    352       0.2912      2.00000
    353       0.3030      2.00000
    354       0.3174      2.00000
    355       0.3697      2.00000
    356       0.3765      2.00000
    357       0.3991      2.00000
    358       0.4029      2.00000
    359       0.4167      2.00000
    360       0.4305      2.00000
    361       0.4446      2.00000
    362       0.4476      2.00000
    363       0.5173      2.00000
    364       0.5184      2.00000
    365       0.5718      2.00000
    366       0.6500      2.00000
    367       0.6510      2.00000
    368       0.7241      2.00000
    369       0.7776      2.00000
    370       0.8153      2.00000
    371       0.8494      2.00000
    372       0.8772      2.00000
    373       0.8894      2.00000
    374       0.9122      2.00000
    375       0.9466      2.00000
    376       0.9773      2.00000
    377       0.9881      2.00000
    378       1.0060      2.00000
    379       1.0307      2.00000
    380       1.0698      2.00000
    381       1.0974      2.00000
    382       1.1180      2.00000
    383       1.1353      2.00000
    384       1.1439      2.00000
    385       1.1582      2.00000
    386       1.1635      2.00000
    387       1.2165      2.00000
    388       1.2242      2.00000
    389       1.2346      2.00000
    390       1.2431      2.00000
    391       1.2591      2.00000
    392       1.2693      2.00000
    393       1.2760      2.00000
    394       1.2828      2.00000
    395       1.3267      2.00000
    396       1.3391      2.00000
    397       1.3812      2.00000
    398       1.3935      2.00000
    399       1.4223      2.00000
    400       1.4389      2.00000
    401       1.4457      2.00000
    402       1.4582      2.00000
    403       1.4651      2.00000
    404       1.4714      2.00000
    405       1.4805      2.00000
    406       1.4994      2.00000
    407       1.5054      2.00000
    408       1.5400      2.00000
    409       1.5543      2.00000
    410       1.5576      2.00000
    411       1.5776      2.00000
    412       1.5835      2.00000
    413       1.6014      2.00000
    414       1.6108      2.00000
    415       1.6502      2.00000
    416       1.6521      2.00000
    417       1.6641      2.00000
    418       1.6876      2.00000
    419       1.7161      2.00000
    420       1.7450      2.00000
    421       1.7519      2.00000
    422       1.7851      2.00000
    423       1.8072      2.00000
    424       1.8132      2.00000
    425       1.8350      2.00000
    426       1.8803      2.00000
    427       1.9118      2.00000
    428       1.9166      2.00000
    429       1.9252      2.00000
    430       1.9922      2.00000
    431       1.9936      2.00000
    432       2.0135      2.00000
    433       6.8185      0.00000
    434       7.6214      0.00000
    435       7.7385      0.00000
    436       8.0451      0.00000
    437       8.1402      0.00000
    438       8.1826      0.00000
    439       8.2188      0.00000
    440       8.4023      0.00000
    441       8.4579      0.00000
    442       8.5026      0.00000
    443       8.5284      0.00000
    444       8.5559      0.00000
    445       8.5672      0.00000
    446       8.5722      0.00000
    447       8.6091      0.00000
    448       8.6689      0.00000
    449       8.6788      0.00000
    450       8.7119      0.00000
    451       8.7129      0.00000
    452       8.7471      0.00000
    453       8.7665      0.00000
    454       8.7758      0.00000
    455       8.8407      0.00000
    456       8.8452      0.00000
    457       8.8555      0.00000
    458       8.8655      0.00000
    459       8.9026      0.00000
    460       8.9321      0.00000
    461       8.9396      0.00000
    462       8.9545      0.00000
    463       8.9572      0.00000
    464       8.9793      0.00000
    465       8.9842      0.00000
    466       8.9987      0.00000
    467       9.0424      0.00000
    468       9.0718      0.00000
    469       9.1131      0.00000
    470       9.1234      0.00000
    471       9.1415      0.00000
    472       9.1712      0.00000
    473       9.1809      0.00000
    474       9.2055      0.00000
    475       9.2200      0.00000
    476       9.2348      0.00000
    477       9.2648      0.00000
    478       9.2759      0.00000
    479       9.2878      0.00000
    480       9.3073      0.00000
    481       9.3150      0.00000
    482       9.3201      0.00000
    483       9.3344      0.00000
    484       9.3484      0.00000
    485       9.3671      0.00000
    486       9.3867      0.00000
    487       9.4021      0.00000
    488       9.4269      0.00000
    489       9.4442      0.00000
    490       9.4533      0.00000
    491       9.4638      0.00000
    492       9.4779      0.00000
    493       9.4937      0.00000
    494       9.4991      0.00000
    495       9.5127      0.00000
    496       9.5246      0.00000
    497       9.5367      0.00000
    498       9.5511      0.00000
    499       9.5816      0.00000
    500       9.5916      0.00000
    501       9.6007      0.00000
    502       9.6247      0.00000
    503       9.6287      0.00000
    504       9.6495      0.00000
    505       9.6617      0.00000
    506       9.6783      0.00000
    507       9.6799      0.00000
    508       9.6945      0.00000
    509       9.7098      0.00000
    510       9.7279      0.00000
    511       9.7345      0.00000
    512       9.7493      0.00000
    513       9.7635      0.00000
    514       9.7820      0.00000
    515       9.8018      0.00000
    516       9.8096      0.00000
    517       9.8145      0.00000
    518       9.8387      0.00000
    519       9.8584      0.00000
    520       9.8633      0.00000
    521       9.8756      0.00000
    522       9.8913      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4174      2.00000
      2     -36.2884      2.00000
      3     -36.2225      2.00000
      4     -36.1761      2.00000
      5     -36.1563      2.00000
      6     -36.1370      2.00000
      7     -36.1030      2.00000
      8     -35.9516      2.00000
      9     -35.8975      2.00000
     10     -35.8807      2.00000
     11     -35.8604      2.00000
     12     -35.8159      2.00000
     13     -35.7730      2.00000
     14     -35.7542      2.00000
     15     -35.7494      2.00000
     16     -35.7311      2.00000
     17     -35.7257      2.00000
     18     -35.7135      2.00000
     19     -35.6919      2.00000
     20     -35.6799      2.00000
     21     -35.6633      2.00000
     22     -35.5374      2.00000
     23     -35.5353      2.00000
     24     -35.5276      2.00000
     25     -35.5162      2.00000
     26     -35.4986      2.00000
     27     -35.4961      2.00000
     28     -35.4310      2.00000
     29     -35.4283      2.00000
     30     -35.4224      2.00000
     31     -18.8299      2.00000
     32     -18.6935      2.00000
     33     -18.5543      2.00000
     34     -18.3736      2.00000
     35     -18.3697      2.00000
     36     -18.3274      2.00000
     37     -18.3175      2.00000
     38     -18.2516      2.00000
     39     -18.2420      2.00000
     40     -18.1960      2.00000
     41     -18.1102      2.00000
     42     -18.1042      2.00000
     43     -18.0464      2.00000
     44     -18.0329      2.00000
     45     -18.0096      2.00000
     46     -17.9923      2.00000
     47     -17.9801      2.00000
     48     -17.9094      2.00000
     49     -17.8519      2.00000
     50     -17.6759      2.00000
     51     -17.6474      2.00000
     52     -17.5407      2.00000
     53     -17.5274      2.00000
     54     -17.5092      2.00000
     55     -17.4791      2.00000
     56     -17.4547      2.00000
     57     -17.3918      2.00000
     58     -17.3777      2.00000
     59     -17.3424      2.00000
     60     -17.3317      2.00000
     61     -17.3185      2.00000
     62     -17.3073      2.00000
     63     -17.2883      2.00000
     64     -17.2342      2.00000
     65     -17.2160      2.00000
     66     -17.2067      2.00000
     67     -17.2026      2.00000
     68     -17.1894      2.00000
     69     -17.1799      2.00000
     70     -17.1640      2.00000
     71     -17.1568      2.00000
     72     -17.1455      2.00000
     73     -17.1226      2.00000
     74     -17.1133      2.00000
     75     -17.0814      2.00000
     76     -17.0691      2.00000
     77     -17.0632      2.00000
     78     -17.0413      2.00000
     79     -17.0360      2.00000
     80     -17.0222      2.00000
     81     -17.0180      2.00000
     82     -17.0095      2.00000
     83     -16.9959      2.00000
     84     -16.9899      2.00000
     85     -16.9808      2.00000
     86     -16.9653      2.00000
     87     -16.9616      2.00000
     88     -16.9559      2.00000
     89     -16.9433      2.00000
     90     -16.9270      2.00000
     91     -16.9195      2.00000
     92     -16.9138      2.00000
     93     -16.8983      2.00000
     94     -16.8934      2.00000
     95     -16.8822      2.00000
     96     -16.8606      2.00000
     97     -16.8542      2.00000
     98     -16.8462      2.00000
     99     -16.8408      2.00000
    100     -16.8223      2.00000
    101     -16.8189      2.00000
    102     -16.8077      2.00000
    103     -16.8057      2.00000
    104     -16.7908      2.00000
    105     -16.7826      2.00000
    106     -16.7720      2.00000
    107     -16.7593      2.00000
    108     -16.7583      2.00000
    109     -16.7449      2.00000
    110     -16.7411      2.00000
    111     -16.7284      2.00000
    112     -16.7115      2.00000
    113     -16.7061      2.00000
    114     -16.7013      2.00000
    115     -16.6910      2.00000
    116     -16.6888      2.00000
    117     -16.6719      2.00000
    118     -16.6680      2.00000
    119     -16.6477      2.00000
    120     -16.6318      2.00000
    121     -16.6246      2.00000
    122     -16.6188      2.00000
    123     -16.5973      2.00000
    124     -16.5879      2.00000
    125     -16.5792      2.00000
    126     -16.5707      2.00000
    127     -16.5661      2.00000
    128     -16.5525      2.00000
    129     -16.5460      2.00000
    130     -16.5360      2.00000
    131     -16.5275      2.00000
    132     -16.4797      2.00000
    133     -16.4647      2.00000
    134     -16.4336      2.00000
    135     -16.4256      2.00000
    136     -16.4014      2.00000
    137     -16.3941      2.00000
    138     -16.3610      2.00000
    139     -16.3337      2.00000
    140     -15.8588      2.00000
    141     -15.7668      2.00000
    142     -15.7517      2.00000
    143     -15.6703      2.00000
    144     -15.5819      2.00000
    145     -15.5561      2.00000
    146     -15.5225      2.00000
    147     -15.4972      2.00000
    148     -15.4575      2.00000
    149     -15.4045      2.00000
    150     -15.3910      2.00000
    151     -15.3794      2.00000
    152     -15.3665      2.00000
    153     -15.3617      2.00000
    154     -15.3429      2.00000
    155     -15.3006      2.00000
    156     -15.2876      2.00000
    157     -15.2769      2.00000
    158     -15.2441      2.00000
    159     -15.2143      2.00000
    160     -15.2057      2.00000
    161     -15.2008      2.00000
    162     -15.1955      2.00000
    163     -15.1887      2.00000
    164     -15.1793      2.00000
    165     -15.1714      2.00000
    166     -15.1662      2.00000
    167     -15.1487      2.00000
    168     -15.1380      2.00000
    169     -15.1083      2.00000
    170     -15.0934      2.00000
    171     -15.0754      2.00000
    172     -15.0674      2.00000
    173     -15.0486      2.00000
    174     -15.0389      2.00000
    175     -15.0300      2.00000
    176     -15.0067      2.00000
    177     -14.9930      2.00000
    178     -14.9851      2.00000
    179     -14.9755      2.00000
    180     -14.9542      2.00000
    181     -14.9331      2.00000
    182     -14.9217      2.00000
    183     -14.9095      2.00000
    184     -14.8934      2.00000
    185     -14.8804      2.00000
    186     -14.8644      2.00000
    187     -14.8550      2.00000
    188     -14.8451      2.00000
    189     -14.8230      2.00000
    190     -14.8098      2.00000
    191     -14.7902      2.00000
    192     -14.7666      2.00000
    193     -14.7537      2.00000
    194     -14.7359      2.00000
    195     -14.7217      2.00000
    196     -14.5528      2.00000
    197     -14.5306      2.00000
    198     -14.4523      2.00000
    199      -6.5067      2.00000
    200      -5.4290      2.00000
    201      -5.3403      2.00000
    202      -5.2495      2.00000
    203      -5.0859      2.00000
    204      -5.0786      2.00000
    205      -4.9956      2.00000
    206      -4.9772      2.00000
    207      -4.9516      2.00000
    208      -4.9315      2.00000
    209      -4.8815      2.00000
    210      -4.8013      2.00000
    211      -4.7869      2.00000
    212      -4.7436      2.00000
    213      -4.6969      2.00000
    214      -4.6752      2.00000
    215      -4.6634      2.00000
    216      -4.5996      2.00000
    217      -4.5315      2.00000
    218      -3.7267      2.00000
    219      -3.4772      2.00000
    220      -3.3806      2.00000
    221      -3.2601      2.00000
    222      -3.2073      2.00000
    223      -3.1529      2.00000
    224      -3.1344      2.00000
    225      -3.1078      2.00000
    226      -3.0921      2.00000
    227      -3.0604      2.00000
    228      -3.0146      2.00000
    229      -3.0015      2.00000
    230      -2.9583      2.00000
    231      -2.9577      2.00000
    232      -2.9461      2.00000
    233      -2.9350      2.00000
    234      -2.9030      2.00000
    235      -2.8542      2.00000
    236      -2.8334      2.00000
    237      -2.7942      2.00000
    238      -2.7712      2.00000
    239      -2.7687      2.00000
    240      -2.7386      2.00000
    241      -2.7280      2.00000
    242      -2.7209      2.00000
    243      -2.7077      2.00000
    244      -2.6964      2.00000
    245      -2.6903      2.00000
    246      -2.6699      2.00000
    247      -2.6465      2.00000
    248      -2.6327      2.00000
    249      -2.6207      2.00000
    250      -2.5909      2.00000
    251      -2.5834      2.00000
    252      -2.5791      2.00000
    253      -2.5651      2.00000
    254      -2.5327      2.00000
    255      -2.5104      2.00000
    256      -2.4876      2.00000
    257      -2.4795      2.00000
    258      -2.4424      2.00000
    259      -2.4155      2.00000
    260      -2.3924      2.00000
    261      -2.3867      2.00000
    262      -2.3719      2.00000
    263      -2.3420      2.00000
    264      -2.3328      2.00000
    265      -2.2899      2.00000
    266      -2.2807      2.00000
    267      -2.2506      2.00000
    268      -2.2163      2.00000
    269      -2.1992      2.00000
    270      -2.1873      2.00000
    271      -2.1744      2.00000
    272      -2.1465      2.00000
    273      -2.1190      2.00000
    274      -2.0791      2.00000
    275      -2.0209      2.00000
    276      -1.9363      2.00000
    277      -1.6208      2.00000
    278      -1.4988      2.00000
    279      -1.2238      2.00000
    280      -1.1462      2.00000
    281      -1.0907      2.00000
    282      -1.0412      2.00000
    283      -1.0066      2.00000
    284      -0.9910      2.00000
    285      -0.9610      2.00000
    286      -0.8697      2.00000
    287      -0.8524      2.00000
    288      -0.8404      2.00000
    289      -0.8084      2.00000
    290      -0.7826      2.00000
    291      -0.7707      2.00000
    292      -0.7424      2.00000
    293      -0.7344      2.00000
    294      -0.7201      2.00000
    295      -0.6926      2.00000
    296      -0.6819      2.00000
    297      -0.6745      2.00000
    298      -0.6395      2.00000
    299      -0.6211      2.00000
    300      -0.6080      2.00000
    301      -0.5872      2.00000
    302      -0.5574      2.00000
    303      -0.5516      2.00000
    304      -0.5460      2.00000
    305      -0.5310      2.00000
    306      -0.4908      2.00000
    307      -0.4633      2.00000
    308      -0.4593      2.00000
    309      -0.4457      2.00000
    310      -0.4257      2.00000
    311      -0.4037      2.00000
    312      -0.3785      2.00000
    313      -0.3685      2.00000
    314      -0.3647      2.00000
    315      -0.3452      2.00000
    316      -0.3338      2.00000
    317      -0.3056      2.00000
    318      -0.3017      2.00000
    319      -0.2890      2.00000
    320      -0.2831      2.00000
    321      -0.2614      2.00000
    322      -0.2347      2.00000
    323      -0.2305      2.00000
    324      -0.2243      2.00000
    325      -0.2174      2.00000
    326      -0.1944      2.00000
    327      -0.1806      2.00000
    328      -0.1650      2.00000
    329      -0.1565      2.00000
    330      -0.1341      2.00000
    331      -0.1180      2.00000
    332      -0.1176      2.00000
    333      -0.0849      2.00000
    334      -0.0741      2.00000
    335      -0.0523      2.00000
    336      -0.0241      2.00000
    337       0.0020      2.00000
    338       0.0107      2.00000
    339       0.0305      2.00000
    340       0.0425      2.00000
    341       0.0631      2.00000
    342       0.0770      2.00000
    343       0.0859      2.00000
    344       0.1212      2.00000
    345       0.1506      2.00000
    346       0.1747      2.00000
    347       0.2057      2.00000
    348       0.2141      2.00000
    349       0.2283      2.00000
    350       0.2350      2.00000
    351       0.2594      2.00000
    352       0.2793      2.00000
    353       0.3041      2.00000
    354       0.3318      2.00000
    355       0.3467      2.00000
    356       0.3797      2.00000
    357       0.4111      2.00000
    358       0.4229      2.00000
    359       0.4626      2.00000
    360       0.4762      2.00000
    361       0.4896      2.00000
    362       0.5321      2.00000
    363       0.5484      2.00000
    364       0.5590      2.00000
    365       0.6540      2.00000
    366       0.6723      2.00000
    367       0.6829      2.00000
    368       0.7040      2.00000
    369       0.7217      2.00000
    370       0.7513      2.00000
    371       0.8268      2.00000
    372       0.8589      2.00000
    373       0.9067      2.00000
    374       0.9196      2.00000
    375       0.9731      2.00000
    376       1.0046      2.00000
    377       1.0162      2.00000
    378       1.0453      2.00000
    379       1.0538      2.00000
    380       1.0890      2.00000
    381       1.1050      2.00000
    382       1.1159      2.00000
    383       1.1610      2.00000
    384       1.1653      2.00000
    385       1.1916      2.00000
    386       1.1992      2.00000
    387       1.2193      2.00000
    388       1.2379      2.00000
    389       1.2526      2.00000
    390       1.2645      2.00000
    391       1.2724      2.00000
    392       1.2861      2.00000
    393       1.2888      2.00000
    394       1.3211      2.00000
    395       1.3372      2.00000
    396       1.3477      2.00000
    397       1.3689      2.00000
    398       1.3770      2.00000
    399       1.3999      2.00000
    400       1.4025      2.00000
    401       1.4156      2.00000
    402       1.4332      2.00000
    403       1.4446      2.00000
    404       1.4720      2.00000
    405       1.4721      2.00000
    406       1.4827      2.00000
    407       1.4990      2.00000
    408       1.5109      2.00000
    409       1.5153      2.00000
    410       1.5456      2.00000
    411       1.5523      2.00000
    412       1.5713      2.00000
    413       1.6012      2.00000
    414       1.6127      2.00000
    415       1.6148      2.00000
    416       1.6270      2.00000
    417       1.6501      2.00000
    418       1.6529      2.00000
    419       1.6958      2.00000
    420       1.6991      2.00000
    421       1.7152      2.00000
    422       1.7471      2.00000
    423       1.7679      2.00000
    424       1.7876      2.00000
    425       1.8014      2.00000
    426       1.8237      2.00000
    427       1.8330      2.00000
    428       1.8786      2.00000
    429       1.9349      2.00000
    430       1.9696      2.00000
    431       1.9926      2.00000
    432       2.0477      2.00000
    433       7.2419      0.00000
    434       7.9408      0.00000
    435       8.0063      0.00000
    436       8.0730      0.00000
    437       8.0793      0.00000
    438       8.1588      0.00000
    439       8.2312      0.00000
    440       8.3526      0.00000
    441       8.4026      0.00000
    442       8.4396      0.00000
    443       8.4708      0.00000
    444       8.5160      0.00000
    445       8.5716      0.00000
    446       8.5962      0.00000
    447       8.6137      0.00000
    448       8.6275      0.00000
    449       8.6611      0.00000
    450       8.6709      0.00000
    451       8.7156      0.00000
    452       8.7436      0.00000
    453       8.7699      0.00000
    454       8.7989      0.00000
    455       8.8194      0.00000
    456       8.8270      0.00000
    457       8.8634      0.00000
    458       8.8864      0.00000
    459       8.9088      0.00000
    460       8.9104      0.00000
    461       8.9507      0.00000
    462       8.9838      0.00000
    463       8.9979      0.00000
    464       9.0044      0.00000
    465       9.0304      0.00000
    466       9.0450      0.00000
    467       9.0736      0.00000
    468       9.0907      0.00000
    469       9.1063      0.00000
    470       9.1225      0.00000
    471       9.1472      0.00000
    472       9.1626      0.00000
    473       9.1803      0.00000
    474       9.2046      0.00000
    475       9.2161      0.00000
    476       9.2286      0.00000
    477       9.2349      0.00000
    478       9.2575      0.00000
    479       9.2608      0.00000
    480       9.2714      0.00000
    481       9.3015      0.00000
    482       9.3150      0.00000
    483       9.3302      0.00000
    484       9.3379      0.00000
    485       9.3631      0.00000
    486       9.3751      0.00000
    487       9.3963      0.00000
    488       9.4032      0.00000
    489       9.4132      0.00000
    490       9.4189      0.00000
    491       9.4373      0.00000
    492       9.4431      0.00000
    493       9.4635      0.00000
    494       9.4755      0.00000
    495       9.5011      0.00000
    496       9.5120      0.00000
    497       9.5279      0.00000
    498       9.5377      0.00000
    499       9.5516      0.00000
    500       9.5694      0.00000
    501       9.5767      0.00000
    502       9.5999      0.00000
    503       9.6069      0.00000
    504       9.6167      0.00000
    505       9.6236      0.00000
    506       9.6368      0.00000
    507       9.6440      0.00000
    508       9.6601      0.00000
    509       9.6768      0.00000
    510       9.6867      0.00000
    511       9.7041      0.00000
    512       9.7111      0.00000
    513       9.7132      0.00000
    514       9.7353      0.00000
    515       9.7679      0.00000
    516       9.7848      0.00000
    517       9.8069      0.00000
    518       9.8196      0.00000
    519       9.8403      0.00000
    520       9.8530      0.00000
    521       9.8553      0.00000
    522       9.8838      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4174      2.00000
      2     -36.2884      2.00000
      3     -36.2225      2.00000
      4     -36.1761      2.00000
      5     -36.1563      2.00000
      6     -36.1370      2.00000
      7     -36.1030      2.00000
      8     -35.9516      2.00000
      9     -35.8975      2.00000
     10     -35.8807      2.00000
     11     -35.8604      2.00000
     12     -35.8159      2.00000
     13     -35.7730      2.00000
     14     -35.7542      2.00000
     15     -35.7494      2.00000
     16     -35.7311      2.00000
     17     -35.7257      2.00000
     18     -35.7135      2.00000
     19     -35.6919      2.00000
     20     -35.6799      2.00000
     21     -35.6633      2.00000
     22     -35.5374      2.00000
     23     -35.5353      2.00000
     24     -35.5276      2.00000
     25     -35.5162      2.00000
     26     -35.4986      2.00000
     27     -35.4961      2.00000
     28     -35.4310      2.00000
     29     -35.4283      2.00000
     30     -35.4224      2.00000
     31     -18.8366      2.00000
     32     -18.6509      2.00000
     33     -18.5975      2.00000
     34     -18.3756      2.00000
     35     -18.3650      2.00000
     36     -18.3277      2.00000
     37     -18.3093      2.00000
     38     -18.2625      2.00000
     39     -18.2267      2.00000
     40     -18.2083      2.00000
     41     -18.1149      2.00000
     42     -18.1038      2.00000
     43     -18.0393      2.00000
     44     -18.0278      2.00000
     45     -18.0156      2.00000
     46     -17.9915      2.00000
     47     -17.9838      2.00000
     48     -17.9155      2.00000
     49     -17.8490      2.00000
     50     -17.6561      2.00000
     51     -17.6295      2.00000
     52     -17.5746      2.00000
     53     -17.5267      2.00000
     54     -17.4881      2.00000
     55     -17.4676      2.00000
     56     -17.4373      2.00000
     57     -17.4247      2.00000
     58     -17.3941      2.00000
     59     -17.3612      2.00000
     60     -17.3355      2.00000
     61     -17.3166      2.00000
     62     -17.3011      2.00000
     63     -17.2693      2.00000
     64     -17.2249      2.00000
     65     -17.2210      2.00000
     66     -17.2134      2.00000
     67     -17.2110      2.00000
     68     -17.1939      2.00000
     69     -17.1840      2.00000
     70     -17.1698      2.00000
     71     -17.1637      2.00000
     72     -17.1322      2.00000
     73     -17.1198      2.00000
     74     -17.1032      2.00000
     75     -17.0794      2.00000
     76     -17.0683      2.00000
     77     -17.0549      2.00000
     78     -17.0444      2.00000
     79     -17.0340      2.00000
     80     -17.0253      2.00000
     81     -17.0124      2.00000
     82     -17.0090      2.00000
     83     -17.0000      2.00000
     84     -16.9874      2.00000
     85     -16.9744      2.00000
     86     -16.9680      2.00000
     87     -16.9655      2.00000
     88     -16.9595      2.00000
     89     -16.9521      2.00000
     90     -16.9378      2.00000
     91     -16.9187      2.00000
     92     -16.9104      2.00000
     93     -16.8931      2.00000
     94     -16.8860      2.00000
     95     -16.8775      2.00000
     96     -16.8647      2.00000
     97     -16.8542      2.00000
     98     -16.8434      2.00000
     99     -16.8417      2.00000
    100     -16.8253      2.00000
    101     -16.8213      2.00000
    102     -16.8130      2.00000
    103     -16.7902      2.00000
    104     -16.7891      2.00000
    105     -16.7844      2.00000
    106     -16.7753      2.00000
    107     -16.7671      2.00000
    108     -16.7538      2.00000
    109     -16.7467      2.00000
    110     -16.7378      2.00000
    111     -16.7332      2.00000
    112     -16.7209      2.00000
    113     -16.7087      2.00000
    114     -16.6958      2.00000
    115     -16.6934      2.00000
    116     -16.6869      2.00000
    117     -16.6791      2.00000
    118     -16.6607      2.00000
    119     -16.6437      2.00000
    120     -16.6350      2.00000
    121     -16.6257      2.00000
    122     -16.6126      2.00000
    123     -16.5929      2.00000
    124     -16.5920      2.00000
    125     -16.5760      2.00000
    126     -16.5673      2.00000
    127     -16.5632      2.00000
    128     -16.5510      2.00000
    129     -16.5448      2.00000
    130     -16.5365      2.00000
    131     -16.5264      2.00000
    132     -16.4882      2.00000
    133     -16.4640      2.00000
    134     -16.4337      2.00000
    135     -16.4283      2.00000
    136     -16.3977      2.00000
    137     -16.3949      2.00000
    138     -16.3608      2.00000
    139     -16.3329      2.00000
    140     -15.8538      2.00000
    141     -15.7631      2.00000
    142     -15.7295      2.00000
    143     -15.6881      2.00000
    144     -15.5957      2.00000
    145     -15.5654      2.00000
    146     -15.5364      2.00000
    147     -15.4978      2.00000
    148     -15.4376      2.00000
    149     -15.4073      2.00000
    150     -15.3927      2.00000
    151     -15.3860      2.00000
    152     -15.3797      2.00000
    153     -15.3473      2.00000
    154     -15.3293      2.00000
    155     -15.3163      2.00000
    156     -15.2866      2.00000
    157     -15.2666      2.00000
    158     -15.2389      2.00000
    159     -15.2198      2.00000
    160     -15.2134      2.00000
    161     -15.1965      2.00000
    162     -15.1951      2.00000
    163     -15.1823      2.00000
    164     -15.1770      2.00000
    165     -15.1728      2.00000
    166     -15.1620      2.00000
    167     -15.1584      2.00000
    168     -15.1357      2.00000
    169     -15.1087      2.00000
    170     -15.0954      2.00000
    171     -15.0756      2.00000
    172     -15.0663      2.00000
    173     -15.0473      2.00000
    174     -15.0386      2.00000
    175     -15.0249      2.00000
    176     -15.0025      2.00000
    177     -14.9970      2.00000
    178     -14.9879      2.00000
    179     -14.9735      2.00000
    180     -14.9570      2.00000
    181     -14.9325      2.00000
    182     -14.9233      2.00000
    183     -14.9084      2.00000
    184     -14.8919      2.00000
    185     -14.8867      2.00000
    186     -14.8645      2.00000
    187     -14.8537      2.00000
    188     -14.8391      2.00000
    189     -14.8245      2.00000
    190     -14.8119      2.00000
    191     -14.7884      2.00000
    192     -14.7634      2.00000
    193     -14.7572      2.00000
    194     -14.7356      2.00000
    195     -14.7226      2.00000
    196     -14.5531      2.00000
    197     -14.5303      2.00000
    198     -14.4524      2.00000
    199      -6.5046      2.00000
    200      -5.4261      2.00000
    201      -5.3114      2.00000
    202      -5.2961      2.00000
    203      -5.0854      2.00000
    204      -5.0768      2.00000
    205      -4.9857      2.00000
    206      -4.9628      2.00000
    207      -4.9589      2.00000
    208      -4.9349      2.00000
    209      -4.8791      2.00000
    210      -4.7977      2.00000
    211      -4.7878      2.00000
    212      -4.7474      2.00000
    213      -4.7013      2.00000
    214      -4.6718      2.00000
    215      -4.6630      2.00000
    216      -4.6002      2.00000
    217      -4.5322      2.00000
    218      -3.6709      2.00000
    219      -3.4881      2.00000
    220      -3.4015      2.00000
    221      -3.2751      2.00000
    222      -3.2503      2.00000
    223      -3.1941      2.00000
    224      -3.1399      2.00000
    225      -3.0897      2.00000
    226      -3.0694      2.00000
    227      -3.0467      2.00000
    228      -3.0061      2.00000
    229      -2.9835      2.00000
    230      -2.9742      2.00000
    231      -2.9646      2.00000
    232      -2.9557      2.00000
    233      -2.9181      2.00000
    234      -2.9069      2.00000
    235      -2.8608      2.00000
    236      -2.8241      2.00000
    237      -2.8004      2.00000
    238      -2.7907      2.00000
    239      -2.7668      2.00000
    240      -2.7365      2.00000
    241      -2.7274      2.00000
    242      -2.7203      2.00000
    243      -2.7107      2.00000
    244      -2.6989      2.00000
    245      -2.6901      2.00000
    246      -2.6839      2.00000
    247      -2.6485      2.00000
    248      -2.6245      2.00000
    249      -2.6177      2.00000
    250      -2.5868      2.00000
    251      -2.5771      2.00000
    252      -2.5658      2.00000
    253      -2.5538      2.00000
    254      -2.5362      2.00000
    255      -2.5103      2.00000
    256      -2.4924      2.00000
    257      -2.4740      2.00000
    258      -2.4430      2.00000
    259      -2.4159      2.00000
    260      -2.3884      2.00000
    261      -2.3831      2.00000
    262      -2.3708      2.00000
    263      -2.3404      2.00000
    264      -2.3274      2.00000
    265      -2.3052      2.00000
    266      -2.2815      2.00000
    267      -2.2473      2.00000
    268      -2.2158      2.00000
    269      -2.1970      2.00000
    270      -2.1824      2.00000
    271      -2.1737      2.00000
    272      -2.1424      2.00000
    273      -2.1209      2.00000
    274      -2.0817      2.00000
    275      -2.0181      2.00000
    276      -1.9380      2.00000
    277      -1.6208      2.00000
    278      -1.4554      2.00000
    279      -1.2252      2.00000
    280      -1.1673      2.00000
    281      -1.0982      2.00000
    282      -1.0701      2.00000
    283      -0.9974      2.00000
    284      -0.9904      2.00000
    285      -0.9573      2.00000
    286      -0.8754      2.00000
    287      -0.8536      2.00000
    288      -0.8423      2.00000
    289      -0.8010      2.00000
    290      -0.7894      2.00000
    291      -0.7685      2.00000
    292      -0.7445      2.00000
    293      -0.7380      2.00000
    294      -0.7251      2.00000
    295      -0.6896      2.00000
    296      -0.6736      2.00000
    297      -0.6578      2.00000
    298      -0.6436      2.00000
    299      -0.6314      2.00000
    300      -0.6224      2.00000
    301      -0.5989      2.00000
    302      -0.5608      2.00000
    303      -0.5488      2.00000
    304      -0.5440      2.00000
    305      -0.5368      2.00000
    306      -0.4922      2.00000
    307      -0.4779      2.00000
    308      -0.4519      2.00000
    309      -0.4491      2.00000
    310      -0.4211      2.00000
    311      -0.3897      2.00000
    312      -0.3867      2.00000
    313      -0.3802      2.00000
    314      -0.3627      2.00000
    315      -0.3388      2.00000
    316      -0.3223      2.00000
    317      -0.3064      2.00000
    318      -0.3001      2.00000
    319      -0.2839      2.00000
    320      -0.2773      2.00000
    321      -0.2671      2.00000
    322      -0.2426      2.00000
    323      -0.2350      2.00000
    324      -0.2250      2.00000
    325      -0.2117      2.00000
    326      -0.2043      2.00000
    327      -0.1796      2.00000
    328      -0.1577      2.00000
    329      -0.1529      2.00000
    330      -0.1398      2.00000
    331      -0.1166      2.00000
    332      -0.1144      2.00000
    333      -0.0830      2.00000
    334      -0.0684      2.00000
    335      -0.0418      2.00000
    336      -0.0154      2.00000
    337      -0.0047      2.00000
    338       0.0146      2.00000
    339       0.0212      2.00000
    340       0.0495      2.00000
    341       0.0650      2.00000
    342       0.0727      2.00000
    343       0.0772      2.00000
    344       0.1370      2.00000
    345       0.1550      2.00000
    346       0.1617      2.00000
    347       0.2030      2.00000
    348       0.2087      2.00000
    349       0.2297      2.00000
    350       0.2442      2.00000
    351       0.2544      2.00000
    352       0.2781      2.00000
    353       0.3067      2.00000
    354       0.3361      2.00000
    355       0.3417      2.00000
    356       0.3854      2.00000
    357       0.4060      2.00000
    358       0.4315      2.00000
    359       0.4502      2.00000
    360       0.4816      2.00000
    361       0.4927      2.00000
    362       0.5192      2.00000
    363       0.5521      2.00000
    364       0.5606      2.00000
    365       0.6522      2.00000
    366       0.6823      2.00000
    367       0.6986      2.00000
    368       0.7089      2.00000
    369       0.7256      2.00000
    370       0.7517      2.00000
    371       0.8323      2.00000
    372       0.8577      2.00000
    373       0.9064      2.00000
    374       0.9468      2.00000
    375       0.9528      2.00000
    376       1.0018      2.00000
    377       1.0061      2.00000
    378       1.0391      2.00000
    379       1.0560      2.00000
    380       1.0918      2.00000
    381       1.1050      2.00000
    382       1.1272      2.00000
    383       1.1439      2.00000
    384       1.1523      2.00000
    385       1.1790      2.00000
    386       1.2140      2.00000
    387       1.2194      2.00000
    388       1.2433      2.00000
    389       1.2468      2.00000
    390       1.2594      2.00000
    391       1.2646      2.00000
    392       1.2884      2.00000
    393       1.3041      2.00000
    394       1.3264      2.00000
    395       1.3347      2.00000
    396       1.3472      2.00000
    397       1.3753      2.00000
    398       1.3806      2.00000
    399       1.3879      2.00000
    400       1.4117      2.00000
    401       1.4172      2.00000
    402       1.4333      2.00000
    403       1.4445      2.00000
    404       1.4547      2.00000
    405       1.4697      2.00000
    406       1.4843      2.00000
    407       1.4944      2.00000
    408       1.5083      2.00000
    409       1.5214      2.00000
    410       1.5352      2.00000
    411       1.5560      2.00000
    412       1.5814      2.00000
    413       1.5922      2.00000
    414       1.6097      2.00000
    415       1.6224      2.00000
    416       1.6283      2.00000
    417       1.6471      2.00000
    418       1.6662      2.00000
    419       1.6876      2.00000
    420       1.7064      2.00000
    421       1.7217      2.00000
    422       1.7483      2.00000
    423       1.7633      2.00000
    424       1.7890      2.00000
    425       1.8053      2.00000
    426       1.8233      2.00000
    427       1.8337      2.00000
    428       1.8781      2.00000
    429       1.9341      2.00000
    430       1.9699      2.00000
    431       1.9914      2.00000
    432       2.0465      2.00000
    433       7.2491      0.00000
    434       7.8699      0.00000
    435       8.0153      0.00000
    436       8.0957      0.00000
    437       8.1006      0.00000
    438       8.1383      0.00000
    439       8.2869      0.00000
    440       8.3781      0.00000
    441       8.3842      0.00000
    442       8.4394      0.00000
    443       8.4649      0.00000
    444       8.5047      0.00000
    445       8.5340      0.00000
    446       8.5805      0.00000
    447       8.6307      0.00000
    448       8.6457      0.00000
    449       8.6778      0.00000
    450       8.7104      0.00000
    451       8.7447      0.00000
    452       8.7473      0.00000
    453       8.7559      0.00000
    454       8.7801      0.00000
    455       8.8207      0.00000
    456       8.8424      0.00000
    457       8.8733      0.00000
    458       8.8915      0.00000
    459       8.9141      0.00000
    460       8.9223      0.00000
    461       8.9395      0.00000
    462       8.9461      0.00000
    463       8.9893      0.00000
    464       9.0080      0.00000
    465       9.0363      0.00000
    466       9.0381      0.00000
    467       9.0620      0.00000
    468       9.0823      0.00000
    469       9.1046      0.00000
    470       9.1215      0.00000
    471       9.1373      0.00000
    472       9.1452      0.00000
    473       9.1663      0.00000
    474       9.1788      0.00000
    475       9.1951      0.00000
    476       9.2185      0.00000
    477       9.2284      0.00000
    478       9.2497      0.00000
    479       9.2725      0.00000
    480       9.2873      0.00000
    481       9.2978      0.00000
    482       9.3072      0.00000
    483       9.3281      0.00000
    484       9.3425      0.00000
    485       9.3613      0.00000
    486       9.3633      0.00000
    487       9.3805      0.00000
    488       9.3831      0.00000
    489       9.4044      0.00000
    490       9.4220      0.00000
    491       9.4385      0.00000
    492       9.4472      0.00000
    493       9.4619      0.00000
    494       9.4945      0.00000
    495       9.5056      0.00000
    496       9.5198      0.00000
    497       9.5289      0.00000
    498       9.5547      0.00000
    499       9.5562      0.00000
    500       9.5614      0.00000
    501       9.5767      0.00000
    502       9.5912      0.00000
    503       9.5973      0.00000
    504       9.6119      0.00000
    505       9.6274      0.00000
    506       9.6345      0.00000
    507       9.6410      0.00000
    508       9.6531      0.00000
    509       9.6713      0.00000
    510       9.6925      0.00000
    511       9.6964      0.00000
    512       9.7169      0.00000
    513       9.7236      0.00000
    514       9.7417      0.00000
    515       9.7578      0.00000
    516       9.7722      0.00000
    517       9.8139      0.00000
    518       9.8275      0.00000
    519       9.8459      0.00000
    520       9.8593      0.00000
    521       9.8611      0.00000
    522       9.8854      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4174      2.00000
      2     -36.2884      2.00000
      3     -36.2225      2.00000
      4     -36.1761      2.00000
      5     -36.1563      2.00000
      6     -36.1370      2.00000
      7     -36.1030      2.00000
      8     -35.9516      2.00000
      9     -35.8975      2.00000
     10     -35.8807      2.00000
     11     -35.8604      2.00000
     12     -35.8159      2.00000
     13     -35.7730      2.00000
     14     -35.7542      2.00000
     15     -35.7494      2.00000
     16     -35.7311      2.00000
     17     -35.7257      2.00000
     18     -35.7135      2.00000
     19     -35.6919      2.00000
     20     -35.6799      2.00000
     21     -35.6633      2.00000
     22     -35.5374      2.00000
     23     -35.5353      2.00000
     24     -35.5276      2.00000
     25     -35.5162      2.00000
     26     -35.4986      2.00000
     27     -35.4961      2.00000
     28     -35.4310      2.00000
     29     -35.4283      2.00000
     30     -35.4224      2.00000
     31     -18.8143      2.00000
     32     -18.6556      2.00000
     33     -18.6129      2.00000
     34     -18.3801      2.00000
     35     -18.3735      2.00000
     36     -18.3353      2.00000
     37     -18.2944      2.00000
     38     -18.2702      2.00000
     39     -18.2383      2.00000
     40     -18.2062      2.00000
     41     -18.1122      2.00000
     42     -18.1014      2.00000
     43     -18.0394      2.00000
     44     -18.0361      2.00000
     45     -18.0172      2.00000
     46     -17.9969      2.00000
     47     -17.9778      2.00000
     48     -17.9079      2.00000
     49     -17.8502      2.00000
     50     -17.6739      2.00000
     51     -17.5793      2.00000
     52     -17.5556      2.00000
     53     -17.5289      2.00000
     54     -17.5198      2.00000
     55     -17.4832      2.00000
     56     -17.4132      2.00000
     57     -17.3993      2.00000
     58     -17.3785      2.00000
     59     -17.3538      2.00000
     60     -17.3369      2.00000
     61     -17.3230      2.00000
     62     -17.3145      2.00000
     63     -17.2889      2.00000
     64     -17.2377      2.00000
     65     -17.2156      2.00000
     66     -17.2141      2.00000
     67     -17.2082      2.00000
     68     -17.1910      2.00000
     69     -17.1762      2.00000
     70     -17.1743      2.00000
     71     -17.1618      2.00000
     72     -17.1372      2.00000
     73     -17.1265      2.00000
     74     -17.1133      2.00000
     75     -17.0852      2.00000
     76     -17.0735      2.00000
     77     -17.0634      2.00000
     78     -17.0419      2.00000
     79     -17.0343      2.00000
     80     -17.0210      2.00000
     81     -17.0129      2.00000
     82     -17.0086      2.00000
     83     -16.9979      2.00000
     84     -16.9837      2.00000
     85     -16.9708      2.00000
     86     -16.9643      2.00000
     87     -16.9544      2.00000
     88     -16.9539      2.00000
     89     -16.9473      2.00000
     90     -16.9293      2.00000
     91     -16.9233      2.00000
     92     -16.9150      2.00000
     93     -16.9012      2.00000
     94     -16.8950      2.00000
     95     -16.8847      2.00000
     96     -16.8645      2.00000
     97     -16.8605      2.00000
     98     -16.8485      2.00000
     99     -16.8353      2.00000
    100     -16.8280      2.00000
    101     -16.8213      2.00000
    102     -16.8029      2.00000
    103     -16.7917      2.00000
    104     -16.7856      2.00000
    105     -16.7775      2.00000
    106     -16.7743      2.00000
    107     -16.7679      2.00000
    108     -16.7624      2.00000
    109     -16.7413      2.00000
    110     -16.7337      2.00000
    111     -16.7270      2.00000
    112     -16.7175      2.00000
    113     -16.7074      2.00000
    114     -16.6977      2.00000
    115     -16.6964      2.00000
    116     -16.6783      2.00000
    117     -16.6759      2.00000
    118     -16.6699      2.00000
    119     -16.6480      2.00000
    120     -16.6387      2.00000
    121     -16.6226      2.00000
    122     -16.6134      2.00000
    123     -16.5951      2.00000
    124     -16.5901      2.00000
    125     -16.5829      2.00000
    126     -16.5685      2.00000
    127     -16.5636      2.00000
    128     -16.5492      2.00000
    129     -16.5426      2.00000
    130     -16.5388      2.00000
    131     -16.5299      2.00000
    132     -16.4821      2.00000
    133     -16.4653      2.00000
    134     -16.4298      2.00000
    135     -16.4279      2.00000
    136     -16.3981      2.00000
    137     -16.3969      2.00000
    138     -16.3617      2.00000
    139     -16.3324      2.00000
    140     -15.8751      2.00000
    141     -15.7459      2.00000
    142     -15.7257      2.00000
    143     -15.6812      2.00000
    144     -15.5935      2.00000
    145     -15.5667      2.00000
    146     -15.5439      2.00000
    147     -15.4773      2.00000
    148     -15.4557      2.00000
    149     -15.4131      2.00000
    150     -15.4085      2.00000
    151     -15.3686      2.00000
    152     -15.3601      2.00000
    153     -15.3417      2.00000
    154     -15.3355      2.00000
    155     -15.3252      2.00000
    156     -15.2892      2.00000
    157     -15.2740      2.00000
    158     -15.2399      2.00000
    159     -15.2177      2.00000
    160     -15.2065      2.00000
    161     -15.2010      2.00000
    162     -15.1951      2.00000
    163     -15.1904      2.00000
    164     -15.1738      2.00000
    165     -15.1695      2.00000
    166     -15.1670      2.00000
    167     -15.1606      2.00000
    168     -15.1306      2.00000
    169     -15.1087      2.00000
    170     -15.0923      2.00000
    171     -15.0809      2.00000
    172     -15.0671      2.00000
    173     -15.0459      2.00000
    174     -15.0408      2.00000
    175     -15.0240      2.00000
    176     -15.0062      2.00000
    177     -14.9948      2.00000
    178     -14.9819      2.00000
    179     -14.9759      2.00000
    180     -14.9574      2.00000
    181     -14.9323      2.00000
    182     -14.9203      2.00000
    183     -14.9128      2.00000
    184     -14.8881      2.00000
    185     -14.8859      2.00000
    186     -14.8621      2.00000
    187     -14.8560      2.00000
    188     -14.8445      2.00000
    189     -14.8206      2.00000
    190     -14.8120      2.00000
    191     -14.7901      2.00000
    192     -14.7662      2.00000
    193     -14.7548      2.00000
    194     -14.7359      2.00000
    195     -14.7235      2.00000
    196     -14.5524      2.00000
    197     -14.5297      2.00000
    198     -14.4528      2.00000
    199      -6.4997      2.00000
    200      -5.4344      2.00000
    201      -5.3471      2.00000
    202      -5.2468      2.00000
    203      -5.0839      2.00000
    204      -5.0772      2.00000
    205      -4.9870      2.00000
    206      -4.9689      2.00000
    207      -4.9654      2.00000
    208      -4.9344      2.00000
    209      -4.8764      2.00000
    210      -4.7969      2.00000
    211      -4.7901      2.00000
    212      -4.7469      2.00000
    213      -4.7064      2.00000
    214      -4.6723      2.00000
    215      -4.6586      2.00000
    216      -4.5970      2.00000
    217      -4.5332      2.00000
    218      -3.6719      2.00000
    219      -3.4452      2.00000
    220      -3.3979      2.00000
    221      -3.2784      2.00000
    222      -3.2414      2.00000
    223      -3.1625      2.00000
    224      -3.1059      2.00000
    225      -3.1003      2.00000
    226      -3.0817      2.00000
    227      -3.0782      2.00000
    228      -3.0134      2.00000
    229      -2.9974      2.00000
    230      -2.9770      2.00000
    231      -2.9562      2.00000
    232      -2.9286      2.00000
    233      -2.9187      2.00000
    234      -2.9021      2.00000
    235      -2.8658      2.00000
    236      -2.8275      2.00000
    237      -2.8154      2.00000
    238      -2.7828      2.00000
    239      -2.7601      2.00000
    240      -2.7489      2.00000
    241      -2.7469      2.00000
    242      -2.7267      2.00000
    243      -2.7159      2.00000
    244      -2.7030      2.00000
    245      -2.6963      2.00000
    246      -2.6676      2.00000
    247      -2.6597      2.00000
    248      -2.6313      2.00000
    249      -2.6152      2.00000
    250      -2.5914      2.00000
    251      -2.5785      2.00000
    252      -2.5651      2.00000
    253      -2.5565      2.00000
    254      -2.5499      2.00000
    255      -2.5097      2.00000
    256      -2.4900      2.00000
    257      -2.4750      2.00000
    258      -2.4404      2.00000
    259      -2.4144      2.00000
    260      -2.3970      2.00000
    261      -2.3853      2.00000
    262      -2.3733      2.00000
    263      -2.3396      2.00000
    264      -2.3336      2.00000
    265      -2.2960      2.00000
    266      -2.2804      2.00000
    267      -2.2509      2.00000
    268      -2.2201      2.00000
    269      -2.2005      2.00000
    270      -2.1842      2.00000
    271      -2.1802      2.00000
    272      -2.1455      2.00000
    273      -2.1190      2.00000
    274      -2.0764      2.00000
    275      -2.0153      2.00000
    276      -1.9366      2.00000
    277      -1.6219      2.00000
    278      -1.5235      2.00000
    279      -1.2278      2.00000
    280      -1.1346      2.00000
    281      -1.0892      2.00000
    282      -1.0444      2.00000
    283      -0.9781      2.00000
    284      -0.9715      2.00000
    285      -0.9536      2.00000
    286      -0.9077      2.00000
    287      -0.8694      2.00000
    288      -0.8209      2.00000
    289      -0.8056      2.00000
    290      -0.7866      2.00000
    291      -0.7679      2.00000
    292      -0.7630      2.00000
    293      -0.7220      2.00000
    294      -0.7165      2.00000
    295      -0.6953      2.00000
    296      -0.6837      2.00000
    297      -0.6758      2.00000
    298      -0.6500      2.00000
    299      -0.6296      2.00000
    300      -0.6228      2.00000
    301      -0.6091      2.00000
    302      -0.5575      2.00000
    303      -0.5480      2.00000
    304      -0.5370      2.00000
    305      -0.5206      2.00000
    306      -0.4916      2.00000
    307      -0.4691      2.00000
    308      -0.4572      2.00000
    309      -0.4440      2.00000
    310      -0.4238      2.00000
    311      -0.3816      2.00000
    312      -0.3798      2.00000
    313      -0.3743      2.00000
    314      -0.3569      2.00000
    315      -0.3475      2.00000
    316      -0.3199      2.00000
    317      -0.3097      2.00000
    318      -0.2965      2.00000
    319      -0.2888      2.00000
    320      -0.2766      2.00000
    321      -0.2649      2.00000
    322      -0.2486      2.00000
    323      -0.2376      2.00000
    324      -0.2239      2.00000
    325      -0.2128      2.00000
    326      -0.2076      2.00000
    327      -0.1797      2.00000
    328      -0.1671      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1233      2.00000
    332      -0.1136      2.00000
    333      -0.0879      2.00000
    334      -0.0646      2.00000
    335      -0.0588      2.00000
    336      -0.0137      2.00000
    337       0.0065      2.00000
    338       0.0109      2.00000
    339       0.0274      2.00000
    340       0.0474      2.00000
    341       0.0759      2.00000
    342       0.0822      2.00000
    343       0.0869      2.00000
    344       0.1221      2.00000
    345       0.1586      2.00000
    346       0.1682      2.00000
    347       0.1997      2.00000
    348       0.2139      2.00000
    349       0.2228      2.00000
    350       0.2437      2.00000
    351       0.2527      2.00000
    352       0.2793      2.00000
    353       0.3027      2.00000
    354       0.3369      2.00000
    355       0.3492      2.00000
    356       0.3848      2.00000
    357       0.4069      2.00000
    358       0.4252      2.00000
    359       0.4555      2.00000
    360       0.4779      2.00000
    361       0.4930      2.00000
    362       0.5270      2.00000
    363       0.5514      2.00000
    364       0.5568      2.00000
    365       0.6515      2.00000
    366       0.6551      2.00000
    367       0.6808      2.00000
    368       0.7079      2.00000
    369       0.7241      2.00000
    370       0.8050      2.00000
    371       0.8297      2.00000
    372       0.8653      2.00000
    373       0.9063      2.00000
    374       0.9185      2.00000
    375       0.9564      2.00000
    376       0.9953      2.00000
    377       1.0207      2.00000
    378       1.0451      2.00000
    379       1.0495      2.00000
    380       1.0743      2.00000
    381       1.0882      2.00000
    382       1.1042      2.00000
    383       1.1470      2.00000
    384       1.1744      2.00000
    385       1.1962      2.00000
    386       1.2088      2.00000
    387       1.2243      2.00000
    388       1.2413      2.00000
    389       1.2482      2.00000
    390       1.2570      2.00000
    391       1.2731      2.00000
    392       1.2832      2.00000
    393       1.2937      2.00000
    394       1.3276      2.00000
    395       1.3411      2.00000
    396       1.3477      2.00000
    397       1.3732      2.00000
    398       1.3926      2.00000
    399       1.3968      2.00000
    400       1.4056      2.00000
    401       1.4183      2.00000
    402       1.4325      2.00000
    403       1.4335      2.00000
    404       1.4650      2.00000
    405       1.4726      2.00000
    406       1.4809      2.00000
    407       1.5107      2.00000
    408       1.5153      2.00000
    409       1.5233      2.00000
    410       1.5340      2.00000
    411       1.5570      2.00000
    412       1.5747      2.00000
    413       1.5988      2.00000
    414       1.6105      2.00000
    415       1.6156      2.00000
    416       1.6262      2.00000
    417       1.6469      2.00000
    418       1.6655      2.00000
    419       1.6937      2.00000
    420       1.7006      2.00000
    421       1.7137      2.00000
    422       1.7380      2.00000
    423       1.7679      2.00000
    424       1.7825      2.00000
    425       1.8064      2.00000
    426       1.8228      2.00000
    427       1.8396      2.00000
    428       1.8734      2.00000
    429       1.9356      2.00000
    430       1.9700      2.00000
    431       1.9926      2.00000
    432       2.0467      2.00000
    433       7.2038      0.00000
    434       7.9314      0.00000
    435       7.9904      0.00000
    436       8.0612      0.00000
    437       8.1123      0.00000
    438       8.1363      0.00000
    439       8.2715      0.00000
    440       8.3356      0.00000
    441       8.4010      0.00000
    442       8.4701      0.00000
    443       8.4903      0.00000
    444       8.5122      0.00000
    445       8.5647      0.00000
    446       8.6017      0.00000
    447       8.6083      0.00000
    448       8.6355      0.00000
    449       8.6651      0.00000
    450       8.6946      0.00000
    451       8.7124      0.00000
    452       8.7419      0.00000
    453       8.7681      0.00000
    454       8.8006      0.00000
    455       8.8261      0.00000
    456       8.8439      0.00000
    457       8.8554      0.00000
    458       8.8792      0.00000
    459       8.8986      0.00000
    460       8.9440      0.00000
    461       8.9581      0.00000
    462       8.9759      0.00000
    463       8.9958      0.00000
    464       9.0170      0.00000
    465       9.0304      0.00000
    466       9.0455      0.00000
    467       9.0553      0.00000
    468       9.0952      0.00000
    469       9.1106      0.00000
    470       9.1417      0.00000
    471       9.1488      0.00000
    472       9.1630      0.00000
    473       9.1876      0.00000
    474       9.1964      0.00000
    475       9.2152      0.00000
    476       9.2254      0.00000
    477       9.2338      0.00000
    478       9.2405      0.00000
    479       9.2544      0.00000
    480       9.2638      0.00000
    481       9.2970      0.00000
    482       9.3065      0.00000
    483       9.3342      0.00000
    484       9.3442      0.00000
    485       9.3587      0.00000
    486       9.3677      0.00000
    487       9.3730      0.00000
    488       9.3903      0.00000
    489       9.4040      0.00000
    490       9.4083      0.00000
    491       9.4305      0.00000
    492       9.4341      0.00000
    493       9.4655      0.00000
    494       9.4766      0.00000
    495       9.4948      0.00000
    496       9.5223      0.00000
    497       9.5389      0.00000
    498       9.5486      0.00000
    499       9.5692      0.00000
    500       9.5746      0.00000
    501       9.5867      0.00000
    502       9.5986      0.00000
    503       9.6013      0.00000
    504       9.6151      0.00000
    505       9.6282      0.00000
    506       9.6486      0.00000
    507       9.6560      0.00000
    508       9.6646      0.00000
    509       9.6864      0.00000
    510       9.7003      0.00000
    511       9.7064      0.00000
    512       9.7167      0.00000
    513       9.7238      0.00000
    514       9.7412      0.00000
    515       9.7621      0.00000
    516       9.7797      0.00000
    517       9.7999      0.00000
    518       9.8101      0.00000
    519       9.8269      0.00000
    520       9.8536      0.00000
    521       9.8619      0.00000
    522       9.8749      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.113  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.113   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.97985-16757.27535-15822.31633     5.14736     0.37515   -51.22268
  Hartree  5566.01843  5663.67730  6099.19174     4.04810     3.99473   -25.12401
  E(xc)   -4054.09027 -4053.39728 -4049.02852     0.13778    -0.23892    -0.10378
  Local   -1895.50377 -2171.47535 -3467.74481    -5.50582   -10.03068    71.18463
  n-local -2183.65344 -2182.97573 -2200.06432     0.22878     0.99724    -0.85741
  augment  1164.23717  1163.47666  1164.43180    -0.29232     0.19168     0.47241
  Kinetic 15141.61992 15124.37448 15062.59698    -6.29277     3.40676     5.45297
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44834   -49.69178   -49.02998    -2.52887    -1.30404    -0.19787
  in kB     -47.37632   -48.59225   -47.94509    -2.47292    -1.27519    -0.19350
  external pressure =      -47.97 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.375E+01 0.101E+03   -.113E+03 0.590E+01 -.127E+03   0.178E+02 -.964E+01 0.265E+02   0.764E-04 -.631E-04 0.527E-06
   0.973E+02 0.540E+01 0.981E+02   -.117E+03 0.279E+01 -.125E+03   0.199E+02 -.818E+01 0.266E+02   -.490E-03 -.216E-03 0.998E-04
   0.107E+03 0.810E+01 0.910E+02   -.125E+03 0.210E+01 -.116E+03   0.178E+02 -.102E+02 0.255E+02   -.103E-03 -.118E-04 0.234E-03
   -.888E+02 0.419E+01 -.984E+02   0.105E+03 -.155E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   0.804E-04 0.128E-03 -.252E-03
   -.113E+03 0.368E+01 -.106E+03   0.133E+03 -.126E+02 0.133E+03   -.193E+02 0.889E+01 -.273E+02   0.533E-04 0.336E-03 0.437E-03
   -.902E+02 -.110E+01 -.994E+02   0.107E+03 -.948E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.112E-03 0.118E-03 -.289E-03
   -.503E+02 0.788E+02 0.101E+03   0.512E+02 -.987E+02 -.127E+03   -.915E+00 0.199E+02 0.265E+02   0.313E-05 0.132E-03 -.209E-04
   -.545E+02 0.758E+02 0.995E+02   0.578E+02 -.964E+02 -.127E+03   -.336E+01 0.206E+02 0.272E+02   0.382E-03 0.275E-03 0.336E-03
   -.646E+02 0.899E+02 0.845E+02   0.652E+02 -.110E+03 -.109E+03   -.528E+00 0.202E+02 0.249E+02   0.250E-03 -.473E-04 -.102E-03
   0.400E+02 -.740E+02 -.101E+03   -.389E+02 0.936E+02 0.128E+03   -.107E+01 -.196E+02 -.266E+02   0.165E-03 0.100E-03 -.110E-03
   0.676E+02 -.893E+02 -.104E+03   -.708E+02 0.110E+03 0.131E+03   0.319E+01 -.207E+02 -.275E+02   0.102E-03 0.373E-03 0.336E-03
   0.450E+02 -.746E+02 -.101E+03   -.446E+02 0.943E+02 0.128E+03   -.409E+00 -.197E+02 -.275E+02   0.219E-04 0.142E-03 0.219E-04
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.976E+01 0.270E+02   0.143E-03 0.205E-03 -.364E-05
   -.360E+02 -.837E+02 0.993E+02   0.527E+02 0.930E+02 -.127E+03   -.167E+02 -.927E+01 0.279E+02   0.172E-03 0.273E-04 0.328E-04
   -.435E+02 -.929E+02 0.105E+03   0.602E+02 0.101E+03 -.131E+03   -.167E+02 -.825E+01 0.265E+02   0.271E-03 0.220E-03 0.630E-03
   0.412E+02 0.694E+02 -.104E+03   -.583E+02 -.769E+02 0.131E+03   0.171E+02 0.751E+01 -.271E+02   -.809E-04 -.120E-03 0.168E-03
   0.559E+02 0.712E+02 -.995E+02   -.740E+02 -.777E+02 0.128E+03   0.181E+02 0.657E+01 -.289E+02   -.388E-03 -.132E-02 -.528E-03
   0.413E+02 0.761E+02 -.101E+03   -.585E+02 -.847E+02 0.129E+03   0.173E+02 0.854E+01 -.279E+02   -.562E-05 -.277E-04 -.305E-03
   -.912E+02 -.549E+01 0.101E+03   0.108E+03 -.376E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.884E-04 0.125E-03 0.115E-04
   -.996E+02 -.105E+01 0.984E+02   0.116E+03 -.846E+01 -.127E+03   -.162E+02 0.951E+01 0.288E+02   0.117E-03 0.375E-03 0.410E-03
   -.910E+02 -.114E+01 0.105E+03   0.108E+03 -.849E+01 -.131E+03   -.168E+02 0.963E+01 0.265E+02   0.142E-03 0.819E-04 -.343E-03
   0.856E+02 0.105E+01 -.102E+03   -.102E+03 0.948E+01 0.130E+03   0.160E+02 -.105E+02 -.275E+02   -.280E-04 -.545E-04 0.138E-03
   0.901E+02 0.211E+01 -.917E+02   -.105E+03 0.851E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.504E-03 0.367E-04 0.617E-03
   0.843E+02 0.652E+01 -.100E+03   -.100E+03 0.332E+01 0.129E+03   0.161E+02 -.985E+01 -.282E+02   -.209E-03 0.160E-03 -.138E-03
   0.514E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.519E-01 -.199E+02 0.272E+02   0.468E-04 0.152E-03 -.189E-03
   0.573E+02 -.827E+02 0.995E+02   -.573E+02 0.102E+03 -.128E+03   0.343E-03 -.196E+02 0.283E+02   0.919E-05 0.288E-03 0.431E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.988E+02 -.131E+03   -.167E+00 -.196E+02 0.265E+02   -.389E-04 0.162E-03 -.279E-03
   -.446E+02 0.753E+02 -.101E+03   0.432E+02 -.947E+02 0.128E+03   0.144E+01 0.194E+02 -.272E+02   0.210E-04 0.129E-03 -.195E-04
   -.509E+02 0.812E+02 -.845E+02   0.479E+02 -.101E+03 0.110E+03   0.294E+01 0.196E+02 -.254E+02   0.400E-03 0.364E-03 0.357E-03
   -.503E+02 0.774E+02 -.987E+02   0.496E+02 -.974E+02 0.127E+03   0.705E+00 0.200E+02 -.280E+02   0.895E-04 0.168E-03 -.690E-03
   0.433E+02 0.842E+02 0.100E+03   -.603E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.977E-04 0.982E-04 0.404E-03
   0.521E+02 0.616E+02 0.109E+03   -.672E+02 -.710E+02 -.135E+03   0.152E+02 0.939E+01 0.260E+02   -.260E-03 -.373E-03 0.333E-04
   0.469E+02 0.815E+02 0.991E+02   -.642E+02 -.919E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   0.184E-03 0.424E-04 -.389E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.942E+01 -.268E+02   0.223E-03 0.138E-03 0.279E-03
   -.495E+02 -.804E+02 -.104E+03   0.677E+02 0.894E+02 0.129E+03   -.181E+02 -.905E+01 -.255E+02   0.420E-03 0.241E-03 0.406E-04
   -.415E+02 -.848E+02 -.976E+02   0.590E+02 0.964E+02 0.125E+03   -.175E+02 -.115E+02 -.275E+02   -.579E-04 -.272E-03 -.850E-04
   -.644E+02 -.237E+02 -.183E+01   0.902E+02 0.428E+02 0.225E+01   -.258E+02 -.192E+02 -.413E+00   0.832E-04 0.187E-03 0.246E-04
   -.731E+02 -.269E+02 -.121E+02   0.990E+02 0.459E+02 0.136E+02   -.259E+02 -.190E+02 -.151E+01   0.659E-04 -.554E-04 0.255E-03
   -.627E+02 -.252E+02 -.630E+00   0.887E+02 0.443E+02 0.122E+01   -.260E+02 -.191E+02 -.583E+00   -.106E-03 -.113E-03 -.289E-03
   0.616E+02 0.241E+02 0.230E+01   -.874E+02 -.431E+02 -.287E+01   0.258E+02 0.190E+02 0.566E+00   0.374E-03 0.301E-03 -.142E-03
   0.744E+02 0.194E+02 0.645E-01   -.980E+02 -.412E+02 -.487E+00   0.236E+02 0.218E+02 0.421E+00   0.309E-03 0.282E-03 0.390E-03
   0.650E+02 0.230E+02 0.420E+01   -.908E+02 -.421E+02 -.432E+01   0.257E+02 0.191E+02 0.109E+00   0.201E-03 0.150E-03 -.235E-03
   0.524E+02 -.414E+02 -.169E+01   -.819E+02 0.541E+02 0.187E+01   0.295E+02 -.127E+02 -.184E+00   0.100E-03 0.128E-04 0.623E-04
   0.533E+02 -.370E+02 -.605E+01   -.827E+02 0.507E+02 0.585E+01   0.294E+02 -.137E+02 0.202E+00   -.128E-03 -.541E-04 -.629E-04
   0.506E+02 -.521E+02 0.180E+01   -.800E+02 0.650E+02 -.122E+01   0.293E+02 -.129E+02 -.589E+00   -.227E-04 -.218E-04 0.982E-04
   -.525E+02 0.461E+02 0.176E+01   0.818E+02 -.588E+02 -.207E+01   -.293E+02 0.127E+02 0.314E+00   -.527E-04 -.124E-03 -.168E-04
   -.592E+02 0.223E+02 0.569E+01   0.899E+02 -.339E+02 -.625E+01   -.307E+02 0.115E+02 0.559E+00   -.729E-03 -.620E-03 0.145E-03
   -.524E+02 0.423E+02 0.346E+01   0.818E+02 -.551E+02 -.349E+01   -.294E+02 0.128E+02 0.212E-01   -.198E-04 -.277E-04 -.414E-03
   0.115E+02 0.665E+02 0.450E+01   -.779E+01 -.983E+02 -.490E+01   -.373E+01 0.318E+02 0.404E+00   -.121E-03 0.229E-03 0.108E-03
   0.118E+02 0.703E+02 0.362E+01   -.733E+01 -.102E+03 -.441E+01   -.443E+01 0.317E+02 0.788E+00   -.272E-03 0.571E-04 0.139E-03
   0.914E+01 0.709E+02 0.121E+02   -.540E+01 -.103E+03 -.127E+02   -.374E+01 0.321E+02 0.655E+00   -.110E-03 0.336E-03 0.956E-04
   -.946E+01 -.693E+02 -.725E+01   0.600E+01 0.101E+03 0.798E+01   0.346E+01 -.320E+02 -.728E+00   -.282E-04 0.279E-03 -.765E-04
   0.146E+02 -.558E+02 -.536E+01   -.221E+02 0.870E+02 0.557E+01   0.747E+01 -.312E+02 -.214E+00   0.957E-04 0.613E-04 0.427E-03
   -.111E+02 -.659E+02 -.311E+01   0.733E+01 0.977E+02 0.386E+01   0.373E+01 -.318E+02 -.740E+00   -.787E-04 0.145E-03 -.374E-03
   -.860E+02 0.133E+02 0.616E+01   0.114E+03 0.149E+01 -.725E+01   -.285E+02 -.148E+02 0.109E+01   0.200E-03 0.144E-03 0.106E-03
   -.842E+02 0.782E+01 0.174E+02   0.112E+03 0.763E+01 -.205E+02   -.281E+02 -.155E+02 0.311E+01   -.266E-03 0.971E-04 -.194E-03
   -.873E+02 0.178E+02 0.611E+01   0.116E+03 -.284E+01 -.682E+01   -.285E+02 -.149E+02 0.702E+00   0.666E-04 0.235E-03 0.192E-03
   0.864E+02 -.134E+02 -.438E+01   -.115E+03 -.134E+01 0.424E+01   0.286E+02 0.147E+02 0.140E+00   0.131E-03 0.229E-03 -.114E-03
   0.666E+02 0.104E+02 -.215E+02   -.929E+02 -.271E+02 0.238E+02   0.262E+02 0.167E+02 -.232E+01   -.492E-03 0.169E-03 0.157E-03
   0.854E+02 -.122E+02 0.230E+01   -.114E+03 -.265E+01 -.231E+01   0.285E+02 0.148E+02 0.508E-02   0.128E-03 0.205E-03 -.410E-03
   0.318E+02 -.810E+02 0.529E+01   -.589E+02 0.983E+02 -.632E+01   0.270E+02 -.172E+02 0.103E+01   0.188E-03 0.672E-04 0.585E-04
   0.304E+02 -.788E+02 0.625E+01   -.575E+02 0.960E+02 -.870E+01   0.272E+02 -.172E+02 0.246E+01   0.198E-03 0.199E-03 -.322E-04
   0.321E+02 -.869E+02 0.495E+01   -.594E+02 0.104E+03 -.555E+01   0.273E+02 -.174E+02 0.595E+00   0.159E-03 -.475E-04 -.198E-03
   -.330E+02 0.821E+02 -.247E+01   0.601E+02 -.996E+02 0.205E+01   -.271E+02 0.175E+02 0.415E+00   0.224E-03 -.725E-04 -.937E-04
   -.556E+02 0.513E+02 -.180E+01   0.838E+02 -.648E+02 0.271E+01   -.282E+02 0.135E+02 -.907E+00   -.124E-03 -.201E-03 0.300E-03
   -.322E+02 0.799E+02 0.131E+01   0.592E+02 -.972E+02 -.126E+01   -.270E+02 0.172E+02 -.454E-01   0.657E-04 0.173E-04 -.195E-03
   0.549E+02 0.675E+02 -.286E+01   -.563E+02 -.996E+02 0.297E+01   0.140E+01 0.320E+02 -.112E+00   0.786E-04 0.204E-03 0.166E-04
   0.643E+02 0.692E+02 -.953E+01   -.667E+02 -.101E+03 0.974E+01   0.240E+01 0.322E+02 -.214E+00   -.350E-03 0.107E-03 0.357E-03
   0.534E+02 0.641E+02 -.957E+01   -.546E+02 -.961E+02 0.115E+02   0.126E+01 0.320E+02 -.196E+01   -.969E-04 -.294E-03 -.171E-03
   -.517E+02 -.671E+02 0.949E+01   0.530E+02 0.991E+02 -.116E+02   -.131E+01 -.320E+02 0.211E+01   -.540E-04 -.131E-04 0.116E-04
   -.412E+02 -.670E+02 0.241E+02   0.415E+02 0.990E+02 -.294E+02   -.268E+00 -.320E+02 0.528E+01   -.381E-03 -.129E-02 0.601E-03
   -.547E+02 -.688E+02 0.106E+02   0.561E+02 0.101E+03 -.118E+02   -.143E+01 -.321E+02 0.123E+01   -.843E-05 0.127E-03 -.221E-03
   -.845E-01 0.200E+00 0.311E+02   0.261E+00 0.254E+00 -.640E+02   -.179E+00 -.456E+00 0.329E+02   0.138E-03 -.455E-04 0.844E-04
   -.380E+01 -.387E+01 0.194E+02   0.591E+01 0.883E+01 -.520E+02   -.211E+01 -.496E+01 0.327E+02   0.279E-03 0.526E-04 0.232E-03
   0.219E+01 0.277E+01 0.518E+02   -.203E+01 -.211E+01 -.846E+02   -.154E+00 -.663E+00 0.328E+02   0.144E-03 0.126E-03 -.473E-04
   -.567E+00 -.128E+00 0.280E+02   0.103E+01 0.107E+01 -.608E+02   -.468E+00 -.946E+00 0.328E+02   0.215E-03 0.415E-04 0.151E-03
   0.403E+02 0.910E+02 0.238E+00   -.510E+02 -.121E+03 -.218E+02   0.107E+02 0.296E+02 0.216E+02   0.284E-03 0.132E-03 0.162E-03
   0.400E+00 -.381E-02 0.353E+02   -.298E+00 0.544E+00 -.682E+02   -.104E+00 -.542E+00 0.329E+02   0.134E-03 0.292E-04 -.371E-03
   0.106E+03 0.463E+02 0.453E+01   -.105E+03 -.471E+02 -.442E+01   -.190E+01 0.812E+00 -.108E+00   -.223E-03 -.273E-03 -.119E-03
   0.100E+03 0.347E+02 -.255E+02   -.981E+02 -.357E+02 0.243E+02   -.189E+01 0.959E+00 0.127E+01   -.329E-03 0.319E-05 0.632E-03
   0.115E+03 0.543E+02 0.209E+02   -.113E+03 -.550E+02 -.200E+02   -.187E+01 0.732E+00 -.897E+00   0.405E-04 -.242E-03 -.353E-03
   -.108E+03 -.484E+02 -.491E+01   0.106E+03 0.491E+02 0.444E+01   0.200E+01 -.756E+00 0.465E+00   0.666E-04 0.516E-04 -.472E-03
   -.119E+03 -.789E+02 -.103E+02   0.116E+03 0.777E+02 0.102E+02   0.305E+01 0.118E+01 0.837E-01   0.115E-02 0.898E-03 0.324E-03
   -.107E+03 -.461E+02 0.180E+02   0.105E+03 0.469E+02 -.175E+02   0.200E+01 -.786E+00 -.564E+00   -.574E-04 -.344E-04 -.569E-03
   -.965E+02 0.691E+02 0.513E+01   0.961E+02 -.671E+02 -.509E+01   0.343E+00 -.208E+01 -.380E-01   -.167E-03 0.591E-04 0.113E-03
   -.949E+02 0.656E+02 -.165E+02   0.947E+02 -.638E+02 0.156E+02   0.219E+00 -.181E+01 0.961E+00   0.614E-03 0.847E-04 0.114E-03
   -.980E+02 0.787E+02 0.283E+02   0.979E+02 -.767E+02 -.275E+02   0.122E+00 -.206E+01 -.774E+00   0.108E-03 0.260E-03 -.171E-03
   0.915E+02 -.705E+02 -.189E+01   -.912E+02 0.683E+02 0.169E+01   -.294E+00 0.212E+01 0.195E+00   -.367E-03 0.677E-05 -.504E-04
   0.108E+03 -.370E+02 -.550E+01   -.105E+03 0.351E+02 0.570E+01   -.223E+01 0.182E+01 -.208E+00   -.887E-03 0.136E-03 0.173E-03
   0.952E+02 -.698E+02 0.136E+02   -.949E+02 0.677E+02 -.131E+02   -.302E+00 0.212E+01 -.546E+00   -.202E-03 0.276E-04 -.795E-03
   -.117E+02 -.118E+03 0.630E+01   0.100E+02 0.117E+03 -.618E+01   0.163E+01 0.135E+01 -.130E+00   0.260E-04 -.283E-05 0.954E-04
   -.102E+02 -.117E+03 -.158E+02   0.871E+01 0.115E+03 0.152E+02   0.145E+01 0.143E+01 0.610E+00   -.138E-03 0.197E-03 0.364E-03
   -.737E+01 -.120E+03 0.357E+02   0.574E+01 0.119E+03 -.347E+02   0.163E+01 0.122E+01 -.103E+01   0.166E-03 0.248E-03 -.410E-03
   0.133E+02 0.112E+03 -.494E+01   -.116E+02 -.111E+03 0.454E+01   -.165E+01 -.129E+01 0.396E+00   0.191E-04 0.115E-03 0.427E-04
   -.531E+02 0.107E+03 -.796E+01   0.518E+02 -.104E+03 0.779E+01   0.123E+01 -.263E+01 0.153E+00   0.603E-03 -.108E-03 0.608E-03
   0.116E+02 0.117E+03 0.127E+02   -.998E+01 -.116E+03 -.122E+02   -.163E+01 -.130E+01 -.468E+00   0.535E-05 -.717E-04 -.391E-03
   0.635E+01 0.574E+01 -.707E+02   -.615E+01 -.564E+01 0.702E+02   -.194E+00 -.101E+00 0.513E+00   -.308E-03 -.630E-03 -.902E-04
   -.718E+01 -.154E+02 -.297E+02   0.689E+01 0.149E+02 0.307E+02   0.298E+00 0.404E+00 -.984E+00   -.316E-03 -.620E-03 0.463E-03
   0.280E+01 -.566E+00 -.449E+02   -.274E+01 0.544E+00 0.454E+02   -.613E-01 0.158E-01 -.428E+00   -.176E-03 -.472E-03 -.252E-03
   -.433E+00 0.103E+02 0.364E+02   0.555E+00 -.100E+02 -.372E+02   -.117E+00 -.212E+00 0.808E+00   0.187E-03 -.620E-03 -.194E-03
   0.125E+01 -.476E+01 0.655E+02   -.162E+01 0.490E+01 -.646E+02   0.370E+00 -.136E+00 -.898E+00   0.757E-04 -.233E-03 0.713E-03
   -.178E+01 -.348E+00 0.589E+02   0.176E+01 0.360E+00 -.587E+02   0.207E-01 -.114E-01 -.150E+00   0.125E-03 -.341E-03 -.266E-03
   0.393E+01 -.472E+00 -.600E+02   -.382E+01 0.446E+00 0.599E+02   -.105E+00 0.235E-01 0.176E+00   0.346E-04 -.496E-03 0.253E-04
   0.110E+02 -.153E+02 -.642E+02   -.112E+02 0.151E+02 0.634E+02   0.203E+00 0.197E+00 0.766E+00   0.654E-05 -.138E-03 0.414E-03
   0.420E+01 -.262E+01 -.378E+02   -.416E+01 0.260E+01 0.386E+02   -.385E-01 0.170E-01 -.836E+00   -.148E-03 -.591E-03 -.697E-03
   -.358E+01 0.401E+01 0.444E+02   0.355E+01 -.396E+01 -.448E+02   0.218E-01 -.517E-01 0.438E+00   -.306E-03 -.413E-03 0.904E-04
   -.344E+01 0.220E+02 0.302E+02   0.365E+01 -.219E+02 -.312E+02   -.212E+00 -.840E-01 0.952E+00   -.807E-03 -.382E-03 -.170E-04
   -.515E+01 -.293E+01 0.702E+02   0.499E+01 0.293E+01 -.696E+02   0.155E+00 0.110E-01 -.540E+00   0.387E-04 -.149E-03 -.417E-03
   0.102E+02 0.414E+02 0.225E+01   -.112E+02 -.407E+02 -.207E+01   0.103E+01 -.757E+00 -.186E+00   0.193E-03 0.296E-03 0.167E-03
   0.126E+02 0.391E+02 0.461E+01   -.136E+02 -.384E+02 -.469E+01   0.969E+00 -.667E+00 0.798E-01   -.363E-03 0.217E-04 0.161E-03
   0.848E+01 0.455E+02 0.322E+01   -.944E+01 -.448E+02 -.273E+01   0.951E+00 -.721E+00 -.500E+00   -.233E-05 0.327E-03 0.259E-03
   -.745E+01 -.426E+02 -.100E+01   0.842E+01 0.418E+02 0.808E+00   -.974E+00 0.807E+00 0.187E+00   0.167E-03 0.452E-03 -.144E-03
   -.177E+02 -.296E+02 -.715E+01   0.195E+02 0.286E+02 0.698E+01   -.185E+01 0.104E+01 0.156E+00   -.100E-03 0.226E-03 0.341E-03
   -.101E+02 -.408E+02 0.316E+01   0.111E+02 0.400E+02 -.274E+01   -.103E+01 0.808E+00 -.413E+00   0.105E-03 0.324E-03 -.394E-03
   -.412E+02 -.130E+02 0.184E+01   0.410E+02 0.117E+02 -.173E+01   0.170E+00 0.128E+01 -.118E+00   0.240E-03 0.266E-03 -.170E-04
   -.429E+02 -.170E+02 0.173E+01   0.426E+02 0.157E+02 -.222E+01   0.252E+00 0.136E+01 0.465E+00   0.203E-03 0.349E-03 0.249E-03
   -.441E+02 -.125E+02 0.940E+00   0.438E+02 0.114E+02 -.294E+00   0.249E+00 0.101E+01 -.638E+00   0.534E-04 0.326E-04 -.423E-03
   0.398E+02 0.132E+02 -.287E+00   -.396E+02 -.119E+02 0.339E+00   -.177E+00 -.124E+01 -.650E-01   0.445E-03 0.211E-03 -.241E-03
   0.455E+02 -.362E+01 -.205E+01   -.456E+02 0.571E+01 0.215E+01   0.933E-01 -.210E+01 -.102E+00   0.120E-03 0.275E-03 0.364E-03
   0.409E+02 0.128E+02 0.284E+01   -.408E+02 -.114E+02 -.247E+01   -.184E+00 -.135E+01 -.362E+00   0.181E-03 0.232E-03 -.404E-05
   0.314E+02 -.285E+02 0.218E+00   -.302E+02 0.290E+02 -.508E-01   -.115E+01 -.513E+00 -.175E+00   0.232E-03 0.308E-03 0.183E-03
   0.325E+02 -.295E+02 -.668E+01   -.317E+02 0.298E+02 0.637E+01   -.825E+00 -.304E+00 0.301E+00   0.997E-04 0.200E-03 0.123E-03
   0.297E+02 -.360E+02 0.342E+01   -.285E+02 0.365E+02 -.272E+01   -.111E+01 -.507E+00 -.703E+00   -.332E-04 -.141E-03 0.145E-03
   -.300E+02 0.280E+02 0.136E+01   0.288E+02 -.285E+02 -.155E+01   0.119E+01 0.565E+00 0.173E+00   0.338E-05 0.884E-04 0.283E-03
   -.166E+02 0.147E+02 0.111E+02   0.165E+02 -.149E+02 -.891E+01   0.110E+00 0.209E+00 -.221E+01   -.498E-03 -.117E-02 -.791E-04
   -.320E+02 0.283E+02 0.351E+01   0.308E+02 -.288E+02 -.309E+01   0.121E+01 0.437E+00 -.414E+00   0.685E-04 0.165E-03 -.257E-03
   0.850E+00 0.173E+01 -.745E+02   -.963E+00 -.192E+01 0.824E+02   0.115E+00 0.199E+00 -.785E+01   0.347E-04 0.125E-04 0.109E-04
   0.125E+01 -.184E+01 -.776E+02   -.910E+00 0.324E+01 0.855E+02   -.352E+00 -.142E+01 -.794E+01   0.276E-04 0.272E-04 -.791E-04
   0.124E+00 0.797E+00 -.750E+02   -.143E+00 -.915E+00 0.828E+02   0.171E-01 0.113E+00 -.785E+01   0.186E-04 -.404E-05 -.399E-04
   0.326E+00 0.868E+00 -.751E+02   -.370E+00 -.967E+00 0.830E+02   0.432E-01 0.964E-01 -.786E+01   0.178E-04 -.203E-04 0.142E-04
   -.780E+01 -.124E+02 0.253E+02   0.941E+01 0.166E+02 -.281E+02   -.160E+01 -.416E+01 0.276E+01   0.216E-04 0.102E-04 0.528E-04
   0.473E+00 0.166E+01 -.734E+02   -.514E+00 -.187E+01 0.813E+02   0.414E-01 0.206E+00 -.784E+01   0.246E-04 0.108E-04 -.349E-04
   0.389E+01 0.951E+01 -.746E+02   -.437E+01 -.106E+02 0.822E+02   0.514E+00 0.116E+01 -.772E+01   0.781E-04 0.722E-04 0.725E-04
 -----------------------------------------------------------------------------------------------
   -.622E+01 -.150E+02 -.140E+03   0.733E-12 0.464E-12 0.227E-12   0.623E+01 0.150E+02 0.140E+03   0.188E-02 0.219E-02 0.141E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83595      0.70036      0.43136        -0.006647     -0.000937     -0.005795
      2.74223      0.63901      7.37797         0.009374      0.007060     -0.001433
      2.83446      0.68064     14.24747         0.001462     -0.001882      0.011848
      1.89616      7.52910      6.37918        -0.002505     -0.000784     -0.002083
      2.09509      7.57685     13.25600         0.004470      0.001190      0.000459
      1.90416      7.55057     20.20789         0.005969     -0.005620      0.006278
      7.56761      2.12262      0.44622        -0.000036     -0.007285     -0.005240
      7.65732      2.09051      7.39069        -0.005867      0.001507     -0.003099
      7.49292      2.13231     14.28309         0.008771      0.008411      0.010041
     -2.69680      6.12343      6.36426        -0.004858     -0.000039     -0.000949
     -2.89735      6.21804     13.22193        -0.005048     -0.005328     -0.006341
     -2.72819      6.13826     20.19283        -0.003074      0.002832      0.003912
      3.94688      5.44892      0.41624         0.001042     -0.003012     -0.006615
      3.93427      5.37009      7.32410         0.002351      0.009254     -0.003105
      3.91830      5.32874     14.18723        -0.009729     -0.012033      0.005717
      0.83235      2.93105      6.41283        -0.000303     -0.003003     -0.001078
      0.81098      2.87443     13.39341         0.006139      0.024878      0.023472
      0.83553      2.90619     20.23079        -0.004269      0.001176      0.008974
      1.92214      7.60660      3.88239        -0.005529     -0.000661      0.007230
      1.94529      7.55116     10.77178        -0.010386      0.001143      0.009589
      1.91194      7.58382     17.70610        -0.001400     -0.004166     -0.011185
      2.93073      0.73009      2.93300        -0.004759      0.001607      0.009635
      3.00767      0.71579      9.87370        -0.001821      0.001697     -0.002018
      2.90908      0.67712     16.74954         0.010610     -0.007307     -0.014210
     -2.72177      6.15425      3.86261        -0.004969     -0.010048      0.014376
     -2.75148      6.16677     10.74105         0.002460     -0.003903      0.005380
     -2.73622      6.14898     17.69064         0.002429      0.007091     -0.014022
      7.45798      2.16327      2.94445        -0.003598     -0.009934      0.012816
      7.36302      2.16803      9.87077         0.002065     -0.016786      0.018006
      7.44623      2.15034     16.78193        -0.002723      0.005781     -0.010998
      0.82681      2.73395      3.91543         0.002333      0.000753      0.002990
      0.76231      2.43355     10.95506         0.027225      0.033881      0.055909
      0.81598      2.79164     17.73441        -0.008082     -0.013023     -0.010953
      3.96427      5.43863      2.91767         0.002948      0.002213      0.007263
      3.96617      5.38334      9.83317         0.000839     -0.002719      0.004488
      3.95299      5.48560     16.69831        -0.002455      0.012494     -0.011756
     -0.83863      4.03613      1.70143        -0.007706     -0.007092      0.001030
     -0.82720      4.00717      8.69220         0.008753     -0.001950     -0.000512
     -0.87152      4.02720     15.52943         0.011243      0.008625      0.004058
      5.62940      4.25624      5.10101        -0.015132     -0.011767      0.000795
      5.68137      4.17956     11.99065         0.009729     -0.006762     -0.001268
      5.61611      4.25376     18.93229        -0.006181     -0.006351     -0.005633
      1.71589      5.53521      1.67917         0.004004     -0.004012     -0.000562
      1.71471      5.54103      8.59708         0.005043     -0.007046      0.001466
      1.70699      5.50429     15.47658        -0.015785      0.008341     -0.000009
      3.06403      2.74528      5.14373         0.009708     -0.004055      0.000774
      3.04216      2.65254     12.08372         0.004934      0.004732      0.005414
      3.06515      2.74514     18.95335         0.002795     -0.003818     -0.000604
     -0.85421      7.00357      1.65528        -0.003330     -0.001134     -0.000476
     -0.82445      6.99581      8.56014        -0.007802      0.006474     -0.001966
     -0.87014      6.96223     15.44944        -0.002304     -0.013701     -0.003826
      5.66516      1.29458      5.17084        -0.003720      0.002404     -0.000921
      5.66131      1.24231     12.06597         0.000673     -0.013311      0.001098
      5.64252      1.27874     18.97596        -0.002382     -0.002410      0.001186
      5.03569      1.04162      1.61579        -0.000414     -0.000855     -0.001931
      5.01178      1.05244      8.43649         0.010155      0.000562      0.003876
      5.02632      1.00165     15.43953        -0.012435     -0.012146     -0.004388
     -0.24901      7.26255      5.12116        -0.001324     -0.001327      0.001659
     -0.12845      7.17408     12.13144        -0.002494     -0.003151      0.007935
     -0.24589      7.24047     18.94778        -0.015070     -0.008024      0.000887
      6.15513      3.84631      1.62821        -0.006019     -0.000702     -0.000106
      6.16409      3.83729      8.47508         0.011631     -0.005494      0.007650
      6.12367      3.85081     15.48677         0.006794     -0.002956     -0.001228
     -1.36114      4.42812      5.09756        -0.016158      0.008413      0.002261
     -1.36957      4.54981     12.07178        -0.009143      0.010753      0.002184
     -1.37440      4.43936     18.93498         0.004597     -0.003998     -0.002338
      3.16064      3.41463      1.67172        -0.000947     -0.016585      0.002176
      3.09488      3.37762      8.61620         0.004673     -0.017695     -0.006670
      3.15458      3.38378     15.55735        -0.000645      0.008241      0.008793
      1.61659      4.86208      5.03935         0.002512     -0.005269      0.002429
      1.56820      4.71231     11.85868         0.008141      0.005290     -0.010442
      1.62999      4.87186     18.89592        -0.000409      0.003813     -0.008731
      0.00856      0.00906      1.90491        -0.001917     -0.001505     -0.007651
      4.74204      8.22119      8.79077         0.001164     -0.001614      0.138106
      4.77052      8.27988     15.73068         0.003590      0.002173     -0.016663
     -0.00078     -0.01111      5.37140        -0.001633     -0.000417      0.009491
      9.64100      0.23772     12.05845        -0.008006     -0.002831      0.076217
      0.00350      0.00782     19.16849        -0.001137     -0.002026     -0.008223
      1.20173      2.07780      1.67246        -0.001669     -0.000694     -0.000033
      1.14004      2.02264      8.53258         0.005120      0.008590     -0.004897
      1.20847      2.05434     15.58169         0.003594      0.000687      0.003948
      3.57359      6.19561      5.08734        -0.001648     -0.000149     -0.000628
      3.53874      6.05607     12.00545         0.003857      0.009244     -0.006711
      3.58590      6.20224     18.94750        -0.000648     -0.002089      0.000122
      7.16743      0.00860      1.66156        -0.002115     -0.003587     -0.000928
      7.13061     -0.00848      8.51840         0.005738      0.000231      0.001609
      7.16774     -0.00285     15.53282         0.001882      0.000607      0.000835
      2.38465      0.00393      5.09167        -0.000453     -0.002076     -0.001091
      2.64787     -0.02374     12.03520        -0.003332      0.000514     -0.003401
      2.39776     -0.00103     18.96428        -0.001415     -0.001138      0.002726
     -3.57667      6.20788      1.65046        -0.000531     -0.002390     -0.001433
     -3.58103      6.18368      8.49321        -0.003887      0.003191      0.005393
      5.96436      6.21198     15.50647         0.001166     -0.000623     -0.000210
     -1.19663      2.06141      5.10624        -0.000808      0.000689     -0.001125
      7.94965      2.29366     12.06441        -0.008150     -0.002672     -0.007495
     -1.19417      2.07876     18.97888        -0.002621     -0.001912      0.003056
      0.02325      5.48566      6.82310        -0.001048     -0.001995     -0.000697
      0.04254      5.40790     13.81942         0.003660     -0.001564     -0.002401
      0.01742      5.50129     20.69218        -0.000842     -0.005711      0.002760
      4.74325      2.82815      6.79044         0.004890     -0.004755      0.002330
      4.73012      2.77511     13.80607        -0.001159      0.003223      0.000243
      4.76692      2.78532     20.66960        -0.001797      0.000240     -0.001479
      4.79679      2.73988      3.38467        -0.001619     -0.003524     -0.001688
      4.75493      2.70427     10.24896         0.000369      0.000855     -0.001484
      4.79452      2.71671     17.26581         0.003163     -0.007492      0.003567
     -0.01379      5.55887      3.36476        -0.001128     -0.003204     -0.000341
     -0.01226      5.59768     10.26031         0.000258      0.002000     -0.003836
     -0.01592      5.53435     17.23461        -0.001587      0.004125      0.005385
      3.68230      0.26197      1.65805         0.001760     -0.014598     -0.005861
      3.67749      0.24818      8.54813        -0.007381     -0.009937     -0.000866
      3.67256      0.22222     15.47999        -0.005409      0.029614     -0.006145
      1.10966      8.03274      5.13495         0.003039     -0.015450     -0.006341
      1.20286      7.99260     12.06004         0.007091      0.020145     -0.014768
      1.10744      8.02016     18.96506         0.002465      0.009216      0.004718
      7.50640      3.06386      1.68039         0.003669      0.011455     -0.007678
      7.50588      3.05070      8.59397        -0.014344      0.011919     -0.027856
      7.47056      3.06385     15.53290        -0.021096     -0.025405      0.007647
     -2.70877      5.21828      5.10194         0.022981      0.007288     -0.012576
     -2.76245      5.27131     12.00635         0.016490     -0.007824     -0.005473
     -2.72577      5.22346     18.94187        -0.005393     -0.010050      0.004454
      3.16151      4.97694      1.67279        -0.016197      0.006455     -0.007549
      3.14078      4.93921      8.58832        -0.010212      0.015996     -0.000162
      3.15215      4.94476     15.49241         0.033717     -0.005021     -0.005208
      1.61717      3.30186      5.12129        -0.014847      0.005136     -0.010361
      1.58336      3.17163     12.08668        -0.006082     -0.000885     -0.063663
      1.62262      3.31153     18.95836         0.007021     -0.003014      0.006854
     -4.79125      8.23549      6.34927         0.001217      0.005947     -0.013892
      0.14048      0.43389     13.01921        -0.008221     -0.020515     -0.025439
      0.00118     -0.00681     20.14726        -0.002151     -0.004154      0.008531
      0.00313     -0.00347      2.88305        -0.001530     -0.002737      0.006352
      0.40812      1.10804     11.55529         0.015081      0.035904      0.010436
      4.76522      8.25443     16.71029         0.000600     -0.000971     -0.003680
      4.67738      8.07497      9.75625         0.030019      0.058551     -0.126414
 -----------------------------------------------------------------------------------
    total drift:                                0.004501     -0.013435     -0.007816


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74140658 eV

  energy  without entropy=     -941.74140658  energy(sigma->0) =     -941.74140658
 
 d Force = 0.1860236E-01[ 0.127E-01, 0.245E-01]  d Energy = 0.1908750E-01-0.485E-03
 d Force =-0.2453612E+01[-0.224E+01,-0.266E+01]  d Ewald  =-0.2450653E+01-0.296E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44834     -2.52887     -0.19787
     -2.52887    -49.69178     -1.30404
     -0.19787     -1.30404    -49.02998
  FORCES: max atom, RMS     0.142513    0.024330
  FORCE total and by dimension    0.280590    0.138106
  Stress total and by dimension   85.068929   49.691781
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.380E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9363
 eigenvalue spectrum of G is  0.5948  7.2779


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61471.48 KBytes
  max/ min on nodes  :       5765.38       4785.38

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   16.49: real time   16.56


----------------------------------------- Iteration   94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9223777E-01  (-0.3574368E+01)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8816538 magnetization 

 Broyden mixing:
  rms(total) = 0.11905E+00    rms(broyden)= 0.11832E+00
  rms(prec ) = 0.12153E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.78582750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08960691
  PAW double counting   =    101792.68121821  -101788.90009497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84447928
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.64916805 eV

  energy without entropy =     -941.64916805  energy(sigma->0) =     -941.64916805


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8363269E-01  (-0.9242462E-01)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8834451 magnetization 

 Broyden mixing:
  rms(total) = 0.56555E-01    rms(broyden)= 0.56403E-01
  rms(prec ) = 0.58972E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9435
  0.9435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.02043746
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.03755016
  PAW double counting   =    101807.81780563  -101804.08742100
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.59070664
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73280074 eV

  energy without entropy =     -941.73280074  energy(sigma->0) =     -941.73280074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5097
 total energy-change (2. order) : 0.5150834E-02  (-0.2566479E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8798480 magnetization 

 Broyden mixing:
  rms(total) = 0.35975E-01    rms(broyden)= 0.35956E-01
  rms(prec ) = 0.37619E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6646
  1.0311  2.2981

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.53887243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07423545
  PAW double counting   =    101802.45682037  -101798.73852383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.09171805
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72764991 eV

  energy without entropy =     -941.72764991  energy(sigma->0) =     -941.72764991


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4355
 total energy-change (2. order) : 0.7809257E-03  (-0.1810868E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8746448 magnetization 

 Broyden mixing:
  rms(total) = 0.12892E-01    rms(broyden)= 0.12878E-01
  rms(prec ) = 0.13663E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3550
  2.2541  0.9054  0.9054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17327.00955278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10918202
  PAW double counting   =    101791.39347500  -101787.66732690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66305490
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72686898 eV

  energy without entropy =     -941.72686898  energy(sigma->0) =     -941.72686898


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6418
 total energy-change (2. order) : 0.5121076E-03  (-0.1173339E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8742432 magnetization 

 Broyden mixing:
  rms(total) = 0.62303E-02    rms(broyden)= 0.62294E-02
  rms(prec ) = 0.65621E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4155
  2.3571  1.1946  1.1946  0.9156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.82185113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09589313
  PAW double counting   =    101790.80669323  -101787.07181908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84568159
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72635688 eV

  energy without entropy =     -941.72635688  energy(sigma->0) =     -941.72635688


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6323
 total energy-change (2. order) :-0.8340678E-05  (-0.9962568E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8749226 magnetization 

 Broyden mixing:
  rms(total) = 0.27082E-02    rms(broyden)= 0.27031E-02
  rms(prec ) = 0.28761E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4113
  2.4843  1.0470  1.0470  1.2390  1.2390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.69996919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08687243
  PAW double counting   =    101789.18660486  -101785.43245154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.97783034
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72636522 eV

  energy without entropy =     -941.72636522  energy(sigma->0) =     -941.72636522


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.55

 eigenvalue-minimisations  :  6522
 total energy-change (2. order) :-0.7936615E-06  (-0.2636572E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8743622 magnetization 

 Broyden mixing:
  rms(total) = 0.17306E-02    rms(broyden)= 0.17298E-02
  rms(prec ) = 0.18298E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4357
  2.6130  1.9541  1.0471  1.0471  0.9764  0.9764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.76215956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09137052
  PAW double counting   =    101789.37562678  -101785.61769975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.92391257
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72636601 eV

  energy without entropy =     -941.72636601  energy(sigma->0) =     -941.72636601


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.56: real time    1.56

 eigenvalue-minimisations  :  6376
 total energy-change (2. order) :-0.6080227E-06  (-0.6781981E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8742552 magnetization 

 Broyden mixing:
  rms(total) = 0.40843E-03    rms(broyden)= 0.40818E-03
  rms(prec ) = 0.43678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3871
  2.6224  2.0728  1.0296  1.0296  1.0103  1.0103  0.9349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.75481194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09074350
  PAW double counting   =    101789.31529377  -101785.54746452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94053602
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72636662 eV

  energy without entropy =     -941.72636662  energy(sigma->0) =     -941.72636662


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  4907
 total energy-change (2. order) :-0.2479457E-05  (-0.2918661E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8743008 magnetization 

 Broyden mixing:
  rms(total) = 0.19177E-03    rms(broyden)= 0.19131E-03
  rms(prec ) = 0.20630E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4445
  2.7011  2.2147  1.6940  1.0133  1.0133  1.0674  0.9260  0.9260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.74920525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09035274
  PAW double counting   =    101789.27737408  -101785.50755073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94774851
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72636910 eV

  energy without entropy =     -941.72636910  energy(sigma->0) =     -941.72636910


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   94(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.78
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.7721101E-06  (-0.7098797E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8743008 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.95799190
  -Hartree energ DENC   =    -17326.75208478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09057704
  PAW double counting   =    101789.30523973  -101785.53316717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.94734326
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72636987 eV

  energy without entropy =     -941.72636987  energy(sigma->0) =     -941.72636987


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2390       2 -71.5318       3 -71.5914       4 -71.3416       5 -71.8482
       6 -71.2581       7 -71.2290       8 -71.5005       9 -71.6641      10 -71.3319
      11 -71.7789      12 -71.2530      13 -71.2355      14 -71.5223      15 -71.6319
      16 -71.3403      17 -71.8341      18 -71.2674      19 -71.2871      20 -71.8319
      21 -71.3434      22 -71.2095      23 -71.5947      24 -71.4669      25 -71.3138
      26 -71.7997      27 -71.3293      28 -71.2091      29 -71.6569      30 -71.4980
      31 -71.2879      32 -72.2515      33 -71.3618      34 -71.2066      35 -71.6019
      36 -71.4684      37 -71.4495      38 -71.7964      39 -71.7745      40 -71.5506
      41 -72.1041      42 -71.5341      43 -71.4431      44 -71.7483      45 -71.7908
      46 -71.5620      47 -72.0684      48 -71.5431      49 -71.4570      50 -71.7829
      51 -71.7465      52 -71.5300      53 -72.1501      54 -71.5364      55 -71.4326
      56 -71.7530      57 -71.7302      58 -71.5083      59 -72.1833      60 -71.5061
      61 -71.4239      62 -71.7544      63 -71.7434      64 -71.5178      65 -72.1273
      66 -71.5039      67 -71.4262      68 -71.7391      69 -71.7521      70 -71.5272
      71 -72.1687      72 -71.5145      73 -70.9028      74 -71.2808      75 -71.1940
      76 -70.9941      77 -73.9175      78 -70.9742      79 -44.3016      80 -44.7632
      81 -44.5257      82 -44.4145      83 -45.2998      84 -44.4113      85 -44.3067
      86 -44.5853      87 -44.5988      88 -44.4056      89 -44.9896      90 -44.3708
      91 -44.3058      92 -44.6077      93 -44.6216      94 -44.3976      95 -45.1331
      96 -44.3712      97 -44.8496      98 -45.0581      99 -44.6446     100 -44.6832
     101 -45.0426     102 -44.5748     103 -44.6649     104 -45.1184     105 -44.7835
     106 -44.5655     107 -44.9823     108 -44.7370     109 -86.2685     110 -86.5956
     111 -86.5681     112 -86.3537     113 -86.9270     114 -86.3462     115 -86.2650
     116 -86.6100     117 -86.5955     118 -86.3606     119 -86.8778     120 -86.3421
     121 -86.2637     122 -86.5905     123 -86.5938     124 -86.3659     125 -87.0186
     126 -86.3558     127 -35.7210     128 -37.8085     129 -35.6835     130 -35.6296
     131 -36.5763     132 -35.8754     133 -36.1291
 
 
 
 E-fermi :   2.3164     XC(G=0): -10.0021     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2806      2.00000
      3     -36.2268      2.00000
      4     -36.1797      2.00000
      5     -36.1595      2.00000
      6     -36.1324      2.00000
      7     -36.1085      2.00000
      8     -35.9568      2.00000
      9     -35.8985      2.00000
     10     -35.8801      2.00000
     11     -35.8549      2.00000
     12     -35.8115      2.00000
     13     -35.7739      2.00000
     14     -35.7567      2.00000
     15     -35.7450      2.00000
     16     -35.7356      2.00000
     17     -35.7251      2.00000
     18     -35.7141      2.00000
     19     -35.6934      2.00000
     20     -35.6852      2.00000
     21     -35.6595      2.00000
     22     -35.5390      2.00000
     23     -35.5343      2.00000
     24     -35.5290      2.00000
     25     -35.5210      2.00000
     26     -35.4979      2.00000
     27     -35.4960      2.00000
     28     -35.4322      2.00000
     29     -35.4301      2.00000
     30     -35.4258      2.00000
     31     -18.8281      2.00000
     32     -18.6486      2.00000
     33     -18.5973      2.00000
     34     -18.4412      2.00000
     35     -18.3552      2.00000
     36     -18.3152      2.00000
     37     -18.3087      2.00000
     38     -18.2811      2.00000
     39     -18.2385      2.00000
     40     -18.2238      2.00000
     41     -18.0940      2.00000
     42     -18.0781      2.00000
     43     -18.0434      2.00000
     44     -18.0356      2.00000
     45     -18.0198      2.00000
     46     -18.0136      2.00000
     47     -17.9651      2.00000
     48     -17.8853      2.00000
     49     -17.8819      2.00000
     50     -17.7009      2.00000
     51     -17.6140      2.00000
     52     -17.5705      2.00000
     53     -17.5323      2.00000
     54     -17.5032      2.00000
     55     -17.4543      2.00000
     56     -17.4423      2.00000
     57     -17.4131      2.00000
     58     -17.3690      2.00000
     59     -17.3564      2.00000
     60     -17.3509      2.00000
     61     -17.3086      2.00000
     62     -17.2920      2.00000
     63     -17.2810      2.00000
     64     -17.2679      2.00000
     65     -17.2341      2.00000
     66     -17.2035      2.00000
     67     -17.1941      2.00000
     68     -17.1865      2.00000
     69     -17.1797      2.00000
     70     -17.1744      2.00000
     71     -17.1582      2.00000
     72     -17.1354      2.00000
     73     -17.1085      2.00000
     74     -17.0952      2.00000
     75     -17.0754      2.00000
     76     -17.0599      2.00000
     77     -17.0550      2.00000
     78     -17.0492      2.00000
     79     -17.0490      2.00000
     80     -17.0373      2.00000
     81     -17.0099      2.00000
     82     -17.0032      2.00000
     83     -16.9972      2.00000
     84     -16.9917      2.00000
     85     -16.9743      2.00000
     86     -16.9666      2.00000
     87     -16.9533      2.00000
     88     -16.9483      2.00000
     89     -16.9434      2.00000
     90     -16.9359      2.00000
     91     -16.9072      2.00000
     92     -16.9010      2.00000
     93     -16.8911      2.00000
     94     -16.8853      2.00000
     95     -16.8813      2.00000
     96     -16.8770      2.00000
     97     -16.8639      2.00000
     98     -16.8475      2.00000
     99     -16.8333      2.00000
    100     -16.8273      2.00000
    101     -16.8220      2.00000
    102     -16.8190      2.00000
    103     -16.8173      2.00000
    104     -16.7890      2.00000
    105     -16.7751      2.00000
    106     -16.7694      2.00000
    107     -16.7635      2.00000
    108     -16.7584      2.00000
    109     -16.7555      2.00000
    110     -16.7305      2.00000
    111     -16.7239      2.00000
    112     -16.7072      2.00000
    113     -16.6932      2.00000
    114     -16.6893      2.00000
    115     -16.6871      2.00000
    116     -16.6779      2.00000
    117     -16.6716      2.00000
    118     -16.6667      2.00000
    119     -16.6629      2.00000
    120     -16.6543      2.00000
    121     -16.6377      2.00000
    122     -16.6310      2.00000
    123     -16.6005      2.00000
    124     -16.5960      2.00000
    125     -16.5727      2.00000
    126     -16.5649      2.00000
    127     -16.5561      2.00000
    128     -16.5535      2.00000
    129     -16.5484      2.00000
    130     -16.5390      2.00000
    131     -16.5376      2.00000
    132     -16.4629      2.00000
    133     -16.4585      2.00000
    134     -16.4424      2.00000
    135     -16.4295      2.00000
    136     -16.4250      2.00000
    137     -16.3973      2.00000
    138     -16.3439      2.00000
    139     -16.3398      2.00000
    140     -15.8589      2.00000
    141     -15.7450      2.00000
    142     -15.7385      2.00000
    143     -15.7077      2.00000
    144     -15.5899      2.00000
    145     -15.5523      2.00000
    146     -15.5279      2.00000
    147     -15.4739      2.00000
    148     -15.4257      2.00000
    149     -15.4077      2.00000
    150     -15.3845      2.00000
    151     -15.3768      2.00000
    152     -15.3671      2.00000
    153     -15.3581      2.00000
    154     -15.3532      2.00000
    155     -15.3055      2.00000
    156     -15.2733      2.00000
    157     -15.2675      2.00000
    158     -15.2283      2.00000
    159     -15.2214      2.00000
    160     -15.2058      2.00000
    161     -15.2017      2.00000
    162     -15.1912      2.00000
    163     -15.1787      2.00000
    164     -15.1770      2.00000
    165     -15.1603      2.00000
    166     -15.1528      2.00000
    167     -15.1453      2.00000
    168     -15.1321      2.00000
    169     -15.1251      2.00000
    170     -15.0923      2.00000
    171     -15.0834      2.00000
    172     -15.0693      2.00000
    173     -15.0602      2.00000
    174     -15.0555      2.00000
    175     -15.0264      2.00000
    176     -14.9780      2.00000
    177     -14.9765      2.00000
    178     -14.9674      2.00000
    179     -14.9577      2.00000
    180     -14.9513      2.00000
    181     -14.9467      2.00000
    182     -14.9351      2.00000
    183     -14.9298      2.00000
    184     -14.9285      2.00000
    185     -14.8920      2.00000
    186     -14.8538      2.00000
    187     -14.8505      2.00000
    188     -14.8403      2.00000
    189     -14.8343      2.00000
    190     -14.8337      2.00000
    191     -14.8135      2.00000
    192     -14.7586      2.00000
    193     -14.7540      2.00000
    194     -14.7429      2.00000
    195     -14.7373      2.00000
    196     -14.5669      2.00000
    197     -14.5397      2.00000
    198     -14.4503      2.00000
    199      -6.4964      2.00000
    200      -5.5343      2.00000
    201      -5.2840      2.00000
    202      -5.2263      2.00000
    203      -5.1553      2.00000
    204      -5.1214      2.00000
    205      -4.9770      2.00000
    206      -4.9501      2.00000
    207      -4.9401      2.00000
    208      -4.9243      2.00000
    209      -4.9095      2.00000
    210      -4.8149      2.00000
    211      -4.7363      2.00000
    212      -4.7293      2.00000
    213      -4.6813      2.00000
    214      -4.6713      2.00000
    215      -4.6433      2.00000
    216      -4.5884      2.00000
    217      -4.5869      2.00000
    218      -3.6121      2.00000
    219      -3.3829      2.00000
    220      -3.3277      2.00000
    221      -3.2326      2.00000
    222      -3.1873      2.00000
    223      -3.0926      2.00000
    224      -3.0801      2.00000
    225      -3.0683      2.00000
    226      -3.0434      2.00000
    227      -3.0211      2.00000
    228      -3.0189      2.00000
    229      -2.9806      2.00000
    230      -2.9308      2.00000
    231      -2.9169      2.00000
    232      -2.8917      2.00000
    233      -2.8827      2.00000
    234      -2.8441      2.00000
    235      -2.8355      2.00000
    236      -2.8300      2.00000
    237      -2.8199      2.00000
    238      -2.8142      2.00000
    239      -2.7875      2.00000
    240      -2.7747      2.00000
    241      -2.7564      2.00000
    242      -2.7445      2.00000
    243      -2.7277      2.00000
    244      -2.7118      2.00000
    245      -2.6623      2.00000
    246      -2.6607      2.00000
    247      -2.6392      2.00000
    248      -2.6342      2.00000
    249      -2.6216      2.00000
    250      -2.6128      2.00000
    251      -2.6009      2.00000
    252      -2.5578      2.00000
    253      -2.5486      2.00000
    254      -2.5295      2.00000
    255      -2.5233      2.00000
    256      -2.5218      2.00000
    257      -2.4723      2.00000
    258      -2.4600      2.00000
    259      -2.4424      2.00000
    260      -2.4371      2.00000
    261      -2.3627      2.00000
    262      -2.3541      2.00000
    263      -2.3502      2.00000
    264      -2.3435      2.00000
    265      -2.3332      2.00000
    266      -2.3216      2.00000
    267      -2.2965      2.00000
    268      -2.2929      2.00000
    269      -2.2905      2.00000
    270      -2.2117      2.00000
    271      -2.1950      2.00000
    272      -2.1899      2.00000
    273      -2.1664      2.00000
    274      -2.1645      2.00000
    275      -2.0889      2.00000
    276      -1.9355      2.00000
    277      -1.6312      2.00000
    278      -1.4793      2.00000
    279      -1.3541      2.00000
    280      -1.2816      2.00000
    281      -1.1340      2.00000
    282      -1.0723      2.00000
    283      -1.0410      2.00000
    284      -0.9995      2.00000
    285      -0.9438      2.00000
    286      -0.8969      2.00000
    287      -0.8926      2.00000
    288      -0.8634      2.00000
    289      -0.8404      2.00000
    290      -0.8248      2.00000
    291      -0.7912      2.00000
    292      -0.7496      2.00000
    293      -0.7263      2.00000
    294      -0.7119      2.00000
    295      -0.6987      2.00000
    296      -0.6752      2.00000
    297      -0.6335      2.00000
    298      -0.6208      2.00000
    299      -0.6065      2.00000
    300      -0.5989      2.00000
    301      -0.5809      2.00000
    302      -0.5741      2.00000
    303      -0.5387      2.00000
    304      -0.5225      2.00000
    305      -0.5178      2.00000
    306      -0.5143      2.00000
    307      -0.4557      2.00000
    308      -0.4400      2.00000
    309      -0.4281      2.00000
    310      -0.4170      2.00000
    311      -0.4088      2.00000
    312      -0.4018      2.00000
    313      -0.3954      2.00000
    314      -0.3846      2.00000
    315      -0.3769      2.00000
    316      -0.3555      2.00000
    317      -0.3077      2.00000
    318      -0.2919      2.00000
    319      -0.2798      2.00000
    320      -0.2761      2.00000
    321      -0.2504      2.00000
    322      -0.2456      2.00000
    323      -0.2380      2.00000
    324      -0.2341      2.00000
    325      -0.1809      2.00000
    326      -0.1785      2.00000
    327      -0.1668      2.00000
    328      -0.1287      2.00000
    329      -0.1151      2.00000
    330      -0.1102      2.00000
    331      -0.1020      2.00000
    332      -0.0983      2.00000
    333      -0.0881      2.00000
    334      -0.0823      2.00000
    335      -0.0340      2.00000
    336      -0.0121      2.00000
    337      -0.0004      2.00000
    338       0.0097      2.00000
    339       0.0914      2.00000
    340       0.1068      2.00000
    341       0.1107      2.00000
    342       0.1234      2.00000
    343       0.1417      2.00000
    344       0.1571      2.00000
    345       0.1963      2.00000
    346       0.2023      2.00000
    347       0.2181      2.00000
    348       0.2247      2.00000
    349       0.2514      2.00000
    350       0.2586      2.00000
    351       0.2672      2.00000
    352       0.2897      2.00000
    353       0.3030      2.00000
    354       0.3171      2.00000
    355       0.3688      2.00000
    356       0.3749      2.00000
    357       0.3987      2.00000
    358       0.4027      2.00000
    359       0.4147      2.00000
    360       0.4305      2.00000
    361       0.4436      2.00000
    362       0.4472      2.00000
    363       0.5165      2.00000
    364       0.5175      2.00000
    365       0.5705      2.00000
    366       0.6488      2.00000
    367       0.6495      2.00000
    368       0.7280      2.00000
    369       0.7769      2.00000
    370       0.8209      2.00000
    371       0.8532      2.00000
    372       0.8800      2.00000
    373       0.8927      2.00000
    374       0.9183      2.00000
    375       0.9524      2.00000
    376       0.9759      2.00000
    377       0.9907      2.00000
    378       1.0134      2.00000
    379       1.0354      2.00000
    380       1.0714      2.00000
    381       1.1003      2.00000
    382       1.1175      2.00000
    383       1.1347      2.00000
    384       1.1458      2.00000
    385       1.1590      2.00000
    386       1.1630      2.00000
    387       1.2142      2.00000
    388       1.2238      2.00000
    389       1.2352      2.00000
    390       1.2448      2.00000
    391       1.2593      2.00000
    392       1.2699      2.00000
    393       1.2773      2.00000
    394       1.2833      2.00000
    395       1.3285      2.00000
    396       1.3390      2.00000
    397       1.3809      2.00000
    398       1.3938      2.00000
    399       1.4224      2.00000
    400       1.4368      2.00000
    401       1.4442      2.00000
    402       1.4576      2.00000
    403       1.4650      2.00000
    404       1.4713      2.00000
    405       1.4797      2.00000
    406       1.4984      2.00000
    407       1.5037      2.00000
    408       1.5390      2.00000
    409       1.5564      2.00000
    410       1.5592      2.00000
    411       1.5775      2.00000
    412       1.5836      2.00000
    413       1.6003      2.00000
    414       1.6093      2.00000
    415       1.6495      2.00000
    416       1.6503      2.00000
    417       1.6633      2.00000
    418       1.6875      2.00000
    419       1.7143      2.00000
    420       1.7435      2.00000
    421       1.7505      2.00000
    422       1.7827      2.00000
    423       1.8056      2.00000
    424       1.8132      2.00000
    425       1.8330      2.00000
    426       1.8788      2.00000
    427       1.9104      2.00000
    428       1.9146      2.00000
    429       1.9233      2.00000
    430       1.9904      2.00000
    431       1.9921      2.00000
    432       2.0115      2.00000
    433       6.8246      0.00000
    434       7.6196      0.00000
    435       7.7417      0.00000
    436       8.0442      0.00000
    437       8.1394      0.00000
    438       8.1841      0.00000
    439       8.2169      0.00000
    440       8.3997      0.00000
    441       8.4605      0.00000
    442       8.5069      0.00000
    443       8.5334      0.00000
    444       8.5539      0.00000
    445       8.5659      0.00000
    446       8.5714      0.00000
    447       8.6083      0.00000
    448       8.6700      0.00000
    449       8.6796      0.00000
    450       8.7098      0.00000
    451       8.7167      0.00000
    452       8.7448      0.00000
    453       8.7647      0.00000
    454       8.7753      0.00000
    455       8.8410      0.00000
    456       8.8494      0.00000
    457       8.8541      0.00000
    458       8.8687      0.00000
    459       8.9049      0.00000
    460       8.9336      0.00000
    461       8.9390      0.00000
    462       8.9534      0.00000
    463       8.9560      0.00000
    464       8.9789      0.00000
    465       8.9850      0.00000
    466       8.9996      0.00000
    467       9.0406      0.00000
    468       9.0719      0.00000
    469       9.1166      0.00000
    470       9.1244      0.00000
    471       9.1443      0.00000
    472       9.1697      0.00000
    473       9.1817      0.00000
    474       9.2053      0.00000
    475       9.2193      0.00000
    476       9.2304      0.00000
    477       9.2652      0.00000
    478       9.2756      0.00000
    479       9.2877      0.00000
    480       9.3034      0.00000
    481       9.3143      0.00000
    482       9.3183      0.00000
    483       9.3358      0.00000
    484       9.3450      0.00000
    485       9.3678      0.00000
    486       9.3868      0.00000
    487       9.4029      0.00000
    488       9.4297      0.00000
    489       9.4433      0.00000
    490       9.4517      0.00000
    491       9.4640      0.00000
    492       9.4769      0.00000
    493       9.4943      0.00000
    494       9.4989      0.00000
    495       9.5128      0.00000
    496       9.5247      0.00000
    497       9.5365      0.00000
    498       9.5519      0.00000
    499       9.5834      0.00000
    500       9.5930      0.00000
    501       9.6010      0.00000
    502       9.6223      0.00000
    503       9.6286      0.00000
    504       9.6487      0.00000
    505       9.6615      0.00000
    506       9.6764      0.00000
    507       9.6774      0.00000
    508       9.6924      0.00000
    509       9.7096      0.00000
    510       9.7288      0.00000
    511       9.7344      0.00000
    512       9.7492      0.00000
    513       9.7640      0.00000
    514       9.7820      0.00000
    515       9.7993      0.00000
    516       9.8098      0.00000
    517       9.8140      0.00000
    518       9.8381      0.00000
    519       9.8574      0.00000
    520       9.8616      0.00000
    521       9.8736      0.00000
    522       9.8911      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2806      2.00000
      3     -36.2268      2.00000
      4     -36.1797      2.00000
      5     -36.1595      2.00000
      6     -36.1324      2.00000
      7     -36.1085      2.00000
      8     -35.9568      2.00000
      9     -35.8985      2.00000
     10     -35.8801      2.00000
     11     -35.8549      2.00000
     12     -35.8115      2.00000
     13     -35.7739      2.00000
     14     -35.7567      2.00000
     15     -35.7450      2.00000
     16     -35.7356      2.00000
     17     -35.7251      2.00000
     18     -35.7141      2.00000
     19     -35.6934      2.00000
     20     -35.6852      2.00000
     21     -35.6595      2.00000
     22     -35.5390      2.00000
     23     -35.5343      2.00000
     24     -35.5290      2.00000
     25     -35.5210      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4322      2.00000
     29     -35.4300      2.00000
     30     -35.4257      2.00000
     31     -18.8514      2.00000
     32     -18.6924      2.00000
     33     -18.5502      2.00000
     34     -18.3871      2.00000
     35     -18.3727      2.00000
     36     -18.3296      2.00000
     37     -18.3158      2.00000
     38     -18.2529      2.00000
     39     -18.2423      2.00000
     40     -18.1962      2.00000
     41     -18.1128      2.00000
     42     -18.1030      2.00000
     43     -18.0497      2.00000
     44     -18.0345      2.00000
     45     -18.0099      2.00000
     46     -17.9941      2.00000
     47     -17.9793      2.00000
     48     -17.9096      2.00000
     49     -17.8529      2.00000
     50     -17.6723      2.00000
     51     -17.6479      2.00000
     52     -17.5385      2.00000
     53     -17.5255      2.00000
     54     -17.5087      2.00000
     55     -17.4757      2.00000
     56     -17.4537      2.00000
     57     -17.3910      2.00000
     58     -17.3780      2.00000
     59     -17.3429      2.00000
     60     -17.3330      2.00000
     61     -17.3193      2.00000
     62     -17.3064      2.00000
     63     -17.2874      2.00000
     64     -17.2358      2.00000
     65     -17.2181      2.00000
     66     -17.2096      2.00000
     67     -17.2037      2.00000
     68     -17.1925      2.00000
     69     -17.1808      2.00000
     70     -17.1649      2.00000
     71     -17.1580      2.00000
     72     -17.1477      2.00000
     73     -17.1234      2.00000
     74     -17.1121      2.00000
     75     -17.0817      2.00000
     76     -17.0712      2.00000
     77     -17.0617      2.00000
     78     -17.0416      2.00000
     79     -17.0372      2.00000
     80     -17.0253      2.00000
     81     -17.0182      2.00000
     82     -17.0092      2.00000
     83     -16.9986      2.00000
     84     -16.9896      2.00000
     85     -16.9805      2.00000
     86     -16.9658      2.00000
     87     -16.9629      2.00000
     88     -16.9545      2.00000
     89     -16.9430      2.00000
     90     -16.9284      2.00000
     91     -16.9182      2.00000
     92     -16.9145      2.00000
     93     -16.8972      2.00000
     94     -16.8943      2.00000
     95     -16.8837      2.00000
     96     -16.8607      2.00000
     97     -16.8537      2.00000
     98     -16.8471      2.00000
     99     -16.8413      2.00000
    100     -16.8250      2.00000
    101     -16.8192      2.00000
    102     -16.8080      2.00000
    103     -16.8064      2.00000
    104     -16.7917      2.00000
    105     -16.7816      2.00000
    106     -16.7715      2.00000
    107     -16.7610      2.00000
    108     -16.7575      2.00000
    109     -16.7473      2.00000
    110     -16.7419      2.00000
    111     -16.7300      2.00000
    112     -16.7111      2.00000
    113     -16.7066      2.00000
    114     -16.7021      2.00000
    115     -16.6912      2.00000
    116     -16.6907      2.00000
    117     -16.6729      2.00000
    118     -16.6695      2.00000
    119     -16.6492      2.00000
    120     -16.6326      2.00000
    121     -16.6252      2.00000
    122     -16.6193      2.00000
    123     -16.5985      2.00000
    124     -16.5880      2.00000
    125     -16.5802      2.00000
    126     -16.5723      2.00000
    127     -16.5676      2.00000
    128     -16.5535      2.00000
    129     -16.5470      2.00000
    130     -16.5373      2.00000
    131     -16.5291      2.00000
    132     -16.4810      2.00000
    133     -16.4656      2.00000
    134     -16.4346      2.00000
    135     -16.4267      2.00000
    136     -16.4027      2.00000
    137     -16.3953      2.00000
    138     -16.3625      2.00000
    139     -16.3361      2.00000
    140     -15.8489      2.00000
    141     -15.7676      2.00000
    142     -15.7437      2.00000
    143     -15.6640      2.00000
    144     -15.5768      2.00000
    145     -15.5423      2.00000
    146     -15.5170      2.00000
    147     -15.4985      2.00000
    148     -15.4549      2.00000
    149     -15.4073      2.00000
    150     -15.3862      2.00000
    151     -15.3762      2.00000
    152     -15.3624      2.00000
    153     -15.3583      2.00000
    154     -15.3405      2.00000
    155     -15.3000      2.00000
    156     -15.2890      2.00000
    157     -15.2765      2.00000
    158     -15.2448      2.00000
    159     -15.2155      2.00000
    160     -15.2077      2.00000
    161     -15.2018      2.00000
    162     -15.1966      2.00000
    163     -15.1891      2.00000
    164     -15.1798      2.00000
    165     -15.1731      2.00000
    166     -15.1663      2.00000
    167     -15.1490      2.00000
    168     -15.1379      2.00000
    169     -15.1090      2.00000
    170     -15.0945      2.00000
    171     -15.0766      2.00000
    172     -15.0679      2.00000
    173     -15.0489      2.00000
    174     -15.0400      2.00000
    175     -15.0318      2.00000
    176     -15.0086      2.00000
    177     -14.9979      2.00000
    178     -14.9858      2.00000
    179     -14.9777      2.00000
    180     -14.9556      2.00000
    181     -14.9339      2.00000
    182     -14.9214      2.00000
    183     -14.9125      2.00000
    184     -14.8951      2.00000
    185     -14.8819      2.00000
    186     -14.8682      2.00000
    187     -14.8555      2.00000
    188     -14.8464      2.00000
    189     -14.8266      2.00000
    190     -14.8221      2.00000
    191     -14.7915      2.00000
    192     -14.7672      2.00000
    193     -14.7534      2.00000
    194     -14.7323      2.00000
    195     -14.7210      2.00000
    196     -14.5544      2.00000
    197     -14.5301      2.00000
    198     -14.4535      2.00000
    199      -6.5032      2.00000
    200      -5.4332      2.00000
    201      -5.3402      2.00000
    202      -5.2468      2.00000
    203      -5.0853      2.00000
    204      -5.0773      2.00000
    205      -4.9947      2.00000
    206      -4.9773      2.00000
    207      -4.9504      2.00000
    208      -4.9289      2.00000
    209      -4.8828      2.00000
    210      -4.8023      2.00000
    211      -4.7886      2.00000
    212      -4.7454      2.00000
    213      -4.6990      2.00000
    214      -4.6777      2.00000
    215      -4.6643      2.00000
    216      -4.6020      2.00000
    217      -4.5341      2.00000
    218      -3.7384      2.00000
    219      -3.4716      2.00000
    220      -3.3815      2.00000
    221      -3.2608      2.00000
    222      -3.2043      2.00000
    223      -3.1504      2.00000
    224      -3.1302      2.00000
    225      -3.1072      2.00000
    226      -3.0917      2.00000
    227      -3.0579      2.00000
    228      -3.0149      2.00000
    229      -2.9981      2.00000
    230      -2.9598      2.00000
    231      -2.9563      2.00000
    232      -2.9427      2.00000
    233      -2.9351      2.00000
    234      -2.9022      2.00000
    235      -2.8543      2.00000
    236      -2.8383      2.00000
    237      -2.7944      2.00000
    238      -2.7729      2.00000
    239      -2.7699      2.00000
    240      -2.7405      2.00000
    241      -2.7297      2.00000
    242      -2.7214      2.00000
    243      -2.7104      2.00000
    244      -2.6992      2.00000
    245      -2.6897      2.00000
    246      -2.6704      2.00000
    247      -2.6497      2.00000
    248      -2.6337      2.00000
    249      -2.6199      2.00000
    250      -2.5925      2.00000
    251      -2.5838      2.00000
    252      -2.5800      2.00000
    253      -2.5662      2.00000
    254      -2.5325      2.00000
    255      -2.5117      2.00000
    256      -2.4882      2.00000
    257      -2.4806      2.00000
    258      -2.4434      2.00000
    259      -2.4164      2.00000
    260      -2.3949      2.00000
    261      -2.3860      2.00000
    262      -2.3723      2.00000
    263      -2.3430      2.00000
    264      -2.3343      2.00000
    265      -2.2901      2.00000
    266      -2.2797      2.00000
    267      -2.2546      2.00000
    268      -2.2180      2.00000
    269      -2.2025      2.00000
    270      -2.1903      2.00000
    271      -2.1753      2.00000
    272      -2.1475      2.00000
    273      -2.1196      2.00000
    274      -2.0817      2.00000
    275      -2.0237      2.00000
    276      -1.9372      2.00000
    277      -1.6237      2.00000
    278      -1.5134      2.00000
    279      -1.2189      2.00000
    280      -1.1390      2.00000
    281      -1.0881      2.00000
    282      -1.0482      2.00000
    283      -1.0040      2.00000
    284      -0.9916      2.00000
    285      -0.9607      2.00000
    286      -0.8662      2.00000
    287      -0.8511      2.00000
    288      -0.8397      2.00000
    289      -0.8072      2.00000
    290      -0.7817      2.00000
    291      -0.7706      2.00000
    292      -0.7401      2.00000
    293      -0.7322      2.00000
    294      -0.7183      2.00000
    295      -0.6924      2.00000
    296      -0.6826      2.00000
    297      -0.6725      2.00000
    298      -0.6401      2.00000
    299      -0.6202      2.00000
    300      -0.6080      2.00000
    301      -0.5878      2.00000
    302      -0.5578      2.00000
    303      -0.5524      2.00000
    304      -0.5458      2.00000
    305      -0.5304      2.00000
    306      -0.4911      2.00000
    307      -0.4635      2.00000
    308      -0.4613      2.00000
    309      -0.4444      2.00000
    310      -0.4255      2.00000
    311      -0.4025      2.00000
    312      -0.3785      2.00000
    313      -0.3684      2.00000
    314      -0.3651      2.00000
    315      -0.3458      2.00000
    316      -0.3341      2.00000
    317      -0.3048      2.00000
    318      -0.3022      2.00000
    319      -0.2901      2.00000
    320      -0.2829      2.00000
    321      -0.2613      2.00000
    322      -0.2353      2.00000
    323      -0.2297      2.00000
    324      -0.2241      2.00000
    325      -0.2186      2.00000
    326      -0.1962      2.00000
    327      -0.1802      2.00000
    328      -0.1644      2.00000
    329      -0.1555      2.00000
    330      -0.1352      2.00000
    331      -0.1183      2.00000
    332      -0.1178      2.00000
    333      -0.0827      2.00000
    334      -0.0736      2.00000
    335      -0.0515      2.00000
    336      -0.0217      2.00000
    337       0.0033      2.00000
    338       0.0112      2.00000
    339       0.0309      2.00000
    340       0.0427      2.00000
    341       0.0631      2.00000
    342       0.0786      2.00000
    343       0.0864      2.00000
    344       0.1194      2.00000
    345       0.1509      2.00000
    346       0.1746      2.00000
    347       0.2054      2.00000
    348       0.2152      2.00000
    349       0.2295      2.00000
    350       0.2350      2.00000
    351       0.2595      2.00000
    352       0.2794      2.00000
    353       0.3054      2.00000
    354       0.3318      2.00000
    355       0.3460      2.00000
    356       0.3791      2.00000
    357       0.4117      2.00000
    358       0.4219      2.00000
    359       0.4624      2.00000
    360       0.4753      2.00000
    361       0.4887      2.00000
    362       0.5317      2.00000
    363       0.5476      2.00000
    364       0.5588      2.00000
    365       0.6530      2.00000
    366       0.6768      2.00000
    367       0.6831      2.00000
    368       0.7033      2.00000
    369       0.7205      2.00000
    370       0.7551      2.00000
    371       0.8303      2.00000
    372       0.8577      2.00000
    373       0.9097      2.00000
    374       0.9246      2.00000
    375       0.9747      2.00000
    376       1.0060      2.00000
    377       1.0259      2.00000
    378       1.0483      2.00000
    379       1.0588      2.00000
    380       1.0904      2.00000
    381       1.1048      2.00000
    382       1.1164      2.00000
    383       1.1593      2.00000
    384       1.1639      2.00000
    385       1.1927      2.00000
    386       1.2007      2.00000
    387       1.2216      2.00000
    388       1.2402      2.00000
    389       1.2532      2.00000
    390       1.2640      2.00000
    391       1.2733      2.00000
    392       1.2871      2.00000
    393       1.2891      2.00000
    394       1.3212      2.00000
    395       1.3374      2.00000
    396       1.3480      2.00000
    397       1.3678      2.00000
    398       1.3795      2.00000
    399       1.4001      2.00000
    400       1.4029      2.00000
    401       1.4164      2.00000
    402       1.4344      2.00000
    403       1.4447      2.00000
    404       1.4706      2.00000
    405       1.4730      2.00000
    406       1.4826      2.00000
    407       1.4973      2.00000
    408       1.5103      2.00000
    409       1.5145      2.00000
    410       1.5454      2.00000
    411       1.5521      2.00000
    412       1.5701      2.00000
    413       1.6002      2.00000
    414       1.6104      2.00000
    415       1.6146      2.00000
    416       1.6266      2.00000
    417       1.6470      2.00000
    418       1.6518      2.00000
    419       1.6961      2.00000
    420       1.6984      2.00000
    421       1.7153      2.00000
    422       1.7450      2.00000
    423       1.7668      2.00000
    424       1.7848      2.00000
    425       1.7989      2.00000
    426       1.8210      2.00000
    427       1.8326      2.00000
    428       1.8774      2.00000
    429       1.9336      2.00000
    430       1.9664      2.00000
    431       1.9915      2.00000
    432       2.0462      2.00000
    433       7.2546      0.00000
    434       7.9398      0.00000
    435       8.0061      0.00000
    436       8.0735      0.00000
    437       8.0800      0.00000
    438       8.1600      0.00000
    439       8.2311      0.00000
    440       8.3560      0.00000
    441       8.4014      0.00000
    442       8.4419      0.00000
    443       8.4693      0.00000
    444       8.5185      0.00000
    445       8.5703      0.00000
    446       8.5973      0.00000
    447       8.6137      0.00000
    448       8.6266      0.00000
    449       8.6576      0.00000
    450       8.6728      0.00000
    451       8.7153      0.00000
    452       8.7418      0.00000
    453       8.7721      0.00000
    454       8.7992      0.00000
    455       8.8202      0.00000
    456       8.8276      0.00000
    457       8.8644      0.00000
    458       8.8852      0.00000
    459       8.9076      0.00000
    460       8.9121      0.00000
    461       8.9491      0.00000
    462       8.9838      0.00000
    463       8.9994      0.00000
    464       9.0060      0.00000
    465       9.0280      0.00000
    466       9.0434      0.00000
    467       9.0740      0.00000
    468       9.0917      0.00000
    469       9.1050      0.00000
    470       9.1225      0.00000
    471       9.1474      0.00000
    472       9.1621      0.00000
    473       9.1816      0.00000
    474       9.2037      0.00000
    475       9.2138      0.00000
    476       9.2259      0.00000
    477       9.2330      0.00000
    478       9.2579      0.00000
    479       9.2605      0.00000
    480       9.2713      0.00000
    481       9.3028      0.00000
    482       9.3141      0.00000
    483       9.3275      0.00000
    484       9.3382      0.00000
    485       9.3634      0.00000
    486       9.3770      0.00000
    487       9.3953      0.00000
    488       9.4039      0.00000
    489       9.4136      0.00000
    490       9.4164      0.00000
    491       9.4368      0.00000
    492       9.4422      0.00000
    493       9.4630      0.00000
    494       9.4729      0.00000
    495       9.5043      0.00000
    496       9.5120      0.00000
    497       9.5274      0.00000
    498       9.5384      0.00000
    499       9.5524      0.00000
    500       9.5700      0.00000
    501       9.5766      0.00000
    502       9.6004      0.00000
    503       9.6052      0.00000
    504       9.6167      0.00000
    505       9.6224      0.00000
    506       9.6373      0.00000
    507       9.6447      0.00000
    508       9.6606      0.00000
    509       9.6751      0.00000
    510       9.6874      0.00000
    511       9.7025      0.00000
    512       9.7086      0.00000
    513       9.7124      0.00000
    514       9.7343      0.00000
    515       9.7682      0.00000
    516       9.7860      0.00000
    517       9.8058      0.00000
    518       9.8172      0.00000
    519       9.8381      0.00000
    520       9.8523      0.00000
    521       9.8531      0.00000
    522       9.8830      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2806      2.00000
      3     -36.2268      2.00000
      4     -36.1797      2.00000
      5     -36.1595      2.00000
      6     -36.1324      2.00000
      7     -36.1085      2.00000
      8     -35.9568      2.00000
      9     -35.8985      2.00000
     10     -35.8801      2.00000
     11     -35.8549      2.00000
     12     -35.8115      2.00000
     13     -35.7739      2.00000
     14     -35.7567      2.00000
     15     -35.7450      2.00000
     16     -35.7356      2.00000
     17     -35.7251      2.00000
     18     -35.7141      2.00000
     19     -35.6934      2.00000
     20     -35.6852      2.00000
     21     -35.6595      2.00000
     22     -35.5390      2.00000
     23     -35.5343      2.00000
     24     -35.5290      2.00000
     25     -35.5210      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4322      2.00000
     29     -35.4300      2.00000
     30     -35.4257      2.00000
     31     -18.8560      2.00000
     32     -18.6547      2.00000
     33     -18.5933      2.00000
     34     -18.3806      2.00000
     35     -18.3729      2.00000
     36     -18.3293      2.00000
     37     -18.3112      2.00000
     38     -18.2626      2.00000
     39     -18.2277      2.00000
     40     -18.2068      2.00000
     41     -18.1186      2.00000
     42     -18.1024      2.00000
     43     -18.0420      2.00000
     44     -18.0282      2.00000
     45     -18.0152      2.00000
     46     -17.9929      2.00000
     47     -17.9834      2.00000
     48     -17.9170      2.00000
     49     -17.8496      2.00000
     50     -17.6534      2.00000
     51     -17.6274      2.00000
     52     -17.5757      2.00000
     53     -17.5254      2.00000
     54     -17.4854      2.00000
     55     -17.4629      2.00000
     56     -17.4378      2.00000
     57     -17.4236      2.00000
     58     -17.3941      2.00000
     59     -17.3611      2.00000
     60     -17.3367      2.00000
     61     -17.3184      2.00000
     62     -17.3005      2.00000
     63     -17.2690      2.00000
     64     -17.2277      2.00000
     65     -17.2229      2.00000
     66     -17.2175      2.00000
     67     -17.2124      2.00000
     68     -17.1950      2.00000
     69     -17.1860      2.00000
     70     -17.1708      2.00000
     71     -17.1657      2.00000
     72     -17.1327      2.00000
     73     -17.1199      2.00000
     74     -17.1028      2.00000
     75     -17.0807      2.00000
     76     -17.0674      2.00000
     77     -17.0569      2.00000
     78     -17.0434      2.00000
     79     -17.0331      2.00000
     80     -17.0274      2.00000
     81     -17.0130      2.00000
     82     -17.0091      2.00000
     83     -17.0004      2.00000
     84     -16.9879      2.00000
     85     -16.9757      2.00000
     86     -16.9688      2.00000
     87     -16.9644      2.00000
     88     -16.9612      2.00000
     89     -16.9515      2.00000
     90     -16.9377      2.00000
     91     -16.9194      2.00000
     92     -16.9136      2.00000
     93     -16.8912      2.00000
     94     -16.8866      2.00000
     95     -16.8764      2.00000
     96     -16.8655      2.00000
     97     -16.8536      2.00000
     98     -16.8433      2.00000
     99     -16.8423      2.00000
    100     -16.8254      2.00000
    101     -16.8211      2.00000
    102     -16.8126      2.00000
    103     -16.7918      2.00000
    104     -16.7886      2.00000
    105     -16.7870      2.00000
    106     -16.7768      2.00000
    107     -16.7676      2.00000
    108     -16.7557      2.00000
    109     -16.7488      2.00000
    110     -16.7391      2.00000
    111     -16.7348      2.00000
    112     -16.7222      2.00000
    113     -16.7091      2.00000
    114     -16.6966      2.00000
    115     -16.6942      2.00000
    116     -16.6878      2.00000
    117     -16.6789      2.00000
    118     -16.6608      2.00000
    119     -16.6456      2.00000
    120     -16.6353      2.00000
    121     -16.6252      2.00000
    122     -16.6145      2.00000
    123     -16.5942      2.00000
    124     -16.5922      2.00000
    125     -16.5767      2.00000
    126     -16.5681      2.00000
    127     -16.5649      2.00000
    128     -16.5521      2.00000
    129     -16.5461      2.00000
    130     -16.5381      2.00000
    131     -16.5275      2.00000
    132     -16.4889      2.00000
    133     -16.4654      2.00000
    134     -16.4351      2.00000
    135     -16.4292      2.00000
    136     -16.3993      2.00000
    137     -16.3953      2.00000
    138     -16.3630      2.00000
    139     -16.3350      2.00000
    140     -15.8436      2.00000
    141     -15.7542      2.00000
    142     -15.7318      2.00000
    143     -15.6819      2.00000
    144     -15.5899      2.00000
    145     -15.5511      2.00000
    146     -15.5302      2.00000
    147     -15.4994      2.00000
    148     -15.4332      2.00000
    149     -15.4071      2.00000
    150     -15.3935      2.00000
    151     -15.3821      2.00000
    152     -15.3753      2.00000
    153     -15.3460      2.00000
    154     -15.3270      2.00000
    155     -15.3160      2.00000
    156     -15.2875      2.00000
    157     -15.2661      2.00000
    158     -15.2402      2.00000
    159     -15.2214      2.00000
    160     -15.2158      2.00000
    161     -15.1968      2.00000
    162     -15.1946      2.00000
    163     -15.1829      2.00000
    164     -15.1784      2.00000
    165     -15.1729      2.00000
    166     -15.1631      2.00000
    167     -15.1584      2.00000
    168     -15.1362      2.00000
    169     -15.1100      2.00000
    170     -15.0968      2.00000
    171     -15.0773      2.00000
    172     -15.0672      2.00000
    173     -15.0473      2.00000
    174     -15.0405      2.00000
    175     -15.0258      2.00000
    176     -15.0040      2.00000
    177     -14.9982      2.00000
    178     -14.9899      2.00000
    179     -14.9744      2.00000
    180     -14.9581      2.00000
    181     -14.9349      2.00000
    182     -14.9229      2.00000
    183     -14.9100      2.00000
    184     -14.8935      2.00000
    185     -14.8886      2.00000
    186     -14.8670      2.00000
    187     -14.8547      2.00000
    188     -14.8406      2.00000
    189     -14.8325      2.00000
    190     -14.8225      2.00000
    191     -14.7890      2.00000
    192     -14.7640      2.00000
    193     -14.7572      2.00000
    194     -14.7323      2.00000
    195     -14.7215      2.00000
    196     -14.5548      2.00000
    197     -14.5299      2.00000
    198     -14.4535      2.00000
    199      -6.5014      2.00000
    200      -5.4262      2.00000
    201      -5.3120      2.00000
    202      -5.2965      2.00000
    203      -5.0876      2.00000
    204      -5.0732      2.00000
    205      -4.9877      2.00000
    206      -4.9607      2.00000
    207      -4.9555      2.00000
    208      -4.9330      2.00000
    209      -4.8805      2.00000
    210      -4.7992      2.00000
    211      -4.7894      2.00000
    212      -4.7489      2.00000
    213      -4.7019      2.00000
    214      -4.6741      2.00000
    215      -4.6649      2.00000
    216      -4.6031      2.00000
    217      -4.5347      2.00000
    218      -3.6773      2.00000
    219      -3.4928      2.00000
    220      -3.3991      2.00000
    221      -3.2731      2.00000
    222      -3.2470      2.00000
    223      -3.1901      2.00000
    224      -3.1393      2.00000
    225      -3.0892      2.00000
    226      -3.0704      2.00000
    227      -3.0452      2.00000
    228      -3.0068      2.00000
    229      -2.9829      2.00000
    230      -2.9755      2.00000
    231      -2.9636      2.00000
    232      -2.9567      2.00000
    233      -2.9164      2.00000
    234      -2.9028      2.00000
    235      -2.8612      2.00000
    236      -2.8276      2.00000
    237      -2.8010      2.00000
    238      -2.7920      2.00000
    239      -2.7670      2.00000
    240      -2.7348      2.00000
    241      -2.7266      2.00000
    242      -2.7203      2.00000
    243      -2.7136      2.00000
    244      -2.7006      2.00000
    245      -2.6917      2.00000
    246      -2.6844      2.00000
    247      -2.6494      2.00000
    248      -2.6298      2.00000
    249      -2.6181      2.00000
    250      -2.5890      2.00000
    251      -2.5797      2.00000
    252      -2.5651      2.00000
    253      -2.5543      2.00000
    254      -2.5371      2.00000
    255      -2.5117      2.00000
    256      -2.4937      2.00000
    257      -2.4748      2.00000
    258      -2.4437      2.00000
    259      -2.4189      2.00000
    260      -2.3867      2.00000
    261      -2.3837      2.00000
    262      -2.3723      2.00000
    263      -2.3409      2.00000
    264      -2.3289      2.00000
    265      -2.3062      2.00000
    266      -2.2821      2.00000
    267      -2.2489      2.00000
    268      -2.2171      2.00000
    269      -2.2007      2.00000
    270      -2.1821      2.00000
    271      -2.1753      2.00000
    272      -2.1431      2.00000
    273      -2.1219      2.00000
    274      -2.0843      2.00000
    275      -2.0214      2.00000
    276      -1.9387      2.00000
    277      -1.6237      2.00000
    278      -1.4701      2.00000
    279      -1.2216      2.00000
    280      -1.1625      2.00000
    281      -1.0975      2.00000
    282      -1.0726      2.00000
    283      -0.9952      2.00000
    284      -0.9872      2.00000
    285      -0.9537      2.00000
    286      -0.8776      2.00000
    287      -0.8530      2.00000
    288      -0.8410      2.00000
    289      -0.8005      2.00000
    290      -0.7888      2.00000
    291      -0.7654      2.00000
    292      -0.7427      2.00000
    293      -0.7356      2.00000
    294      -0.7253      2.00000
    295      -0.6888      2.00000
    296      -0.6733      2.00000
    297      -0.6573      2.00000
    298      -0.6449      2.00000
    299      -0.6309      2.00000
    300      -0.6205      2.00000
    301      -0.5970      2.00000
    302      -0.5612      2.00000
    303      -0.5488      2.00000
    304      -0.5436      2.00000
    305      -0.5355      2.00000
    306      -0.4926      2.00000
    307      -0.4771      2.00000
    308      -0.4526      2.00000
    309      -0.4493      2.00000
    310      -0.4220      2.00000
    311      -0.3904      2.00000
    312      -0.3880      2.00000
    313      -0.3806      2.00000
    314      -0.3620      2.00000
    315      -0.3382      2.00000
    316      -0.3222      2.00000
    317      -0.3067      2.00000
    318      -0.2998      2.00000
    319      -0.2842      2.00000
    320      -0.2765      2.00000
    321      -0.2667      2.00000
    322      -0.2431      2.00000
    323      -0.2342      2.00000
    324      -0.2254      2.00000
    325      -0.2107      2.00000
    326      -0.2057      2.00000
    327      -0.1786      2.00000
    328      -0.1573      2.00000
    329      -0.1528      2.00000
    330      -0.1405      2.00000
    331      -0.1155      2.00000
    332      -0.1130      2.00000
    333      -0.0824      2.00000
    334      -0.0683      2.00000
    335      -0.0400      2.00000
    336      -0.0144      2.00000
    337      -0.0048      2.00000
    338       0.0143      2.00000
    339       0.0223      2.00000
    340       0.0484      2.00000
    341       0.0650      2.00000
    342       0.0733      2.00000
    343       0.0763      2.00000
    344       0.1378      2.00000
    345       0.1560      2.00000
    346       0.1616      2.00000
    347       0.2021      2.00000
    348       0.2096      2.00000
    349       0.2295      2.00000
    350       0.2447      2.00000
    351       0.2542      2.00000
    352       0.2782      2.00000
    353       0.3083      2.00000
    354       0.3350      2.00000
    355       0.3407      2.00000
    356       0.3852      2.00000
    357       0.4064      2.00000
    358       0.4308      2.00000
    359       0.4492      2.00000
    360       0.4810      2.00000
    361       0.4913      2.00000
    362       0.5181      2.00000
    363       0.5506      2.00000
    364       0.5607      2.00000
    365       0.6502      2.00000
    366       0.6817      2.00000
    367       0.6970      2.00000
    368       0.7107      2.00000
    369       0.7249      2.00000
    370       0.7565      2.00000
    371       0.8397      2.00000
    372       0.8630      2.00000
    373       0.9101      2.00000
    374       0.9466      2.00000
    375       0.9589      2.00000
    376       1.0013      2.00000
    377       1.0144      2.00000
    378       1.0413      2.00000
    379       1.0598      2.00000
    380       1.0933      2.00000
    381       1.1058      2.00000
    382       1.1284      2.00000
    383       1.1479      2.00000
    384       1.1494      2.00000
    385       1.1772      2.00000
    386       1.2134      2.00000
    387       1.2233      2.00000
    388       1.2443      2.00000
    389       1.2484      2.00000
    390       1.2595      2.00000
    391       1.2660      2.00000
    392       1.2885      2.00000
    393       1.3031      2.00000
    394       1.3287      2.00000
    395       1.3342      2.00000
    396       1.3463      2.00000
    397       1.3749      2.00000
    398       1.3808      2.00000
    399       1.3902      2.00000
    400       1.4116      2.00000
    401       1.4172      2.00000
    402       1.4333      2.00000
    403       1.4435      2.00000
    404       1.4544      2.00000
    405       1.4689      2.00000
    406       1.4840      2.00000
    407       1.4941      2.00000
    408       1.5063      2.00000
    409       1.5203      2.00000
    410       1.5338      2.00000
    411       1.5559      2.00000
    412       1.5807      2.00000
    413       1.5903      2.00000
    414       1.6120      2.00000
    415       1.6207      2.00000
    416       1.6267      2.00000
    417       1.6442      2.00000
    418       1.6661      2.00000
    419       1.6874      2.00000
    420       1.7062      2.00000
    421       1.7225      2.00000
    422       1.7469      2.00000
    423       1.7606      2.00000
    424       1.7870      2.00000
    425       1.8036      2.00000
    426       1.8206      2.00000
    427       1.8328      2.00000
    428       1.8775      2.00000
    429       1.9321      2.00000
    430       1.9673      2.00000
    431       1.9908      2.00000
    432       2.0448      2.00000
    433       7.2626      0.00000
    434       7.8722      0.00000
    435       8.0163      0.00000
    436       8.0932      0.00000
    437       8.1033      0.00000
    438       8.1347      0.00000
    439       8.2843      0.00000
    440       8.3787      0.00000
    441       8.3814      0.00000
    442       8.4409      0.00000
    443       8.4672      0.00000
    444       8.5053      0.00000
    445       8.5326      0.00000
    446       8.5802      0.00000
    447       8.6293      0.00000
    448       8.6473      0.00000
    449       8.6750      0.00000
    450       8.7078      0.00000
    451       8.7455      0.00000
    452       8.7478      0.00000
    453       8.7567      0.00000
    454       8.7850      0.00000
    455       8.8210      0.00000
    456       8.8424      0.00000
    457       8.8776      0.00000
    458       8.8930      0.00000
    459       8.9128      0.00000
    460       8.9250      0.00000
    461       8.9402      0.00000
    462       8.9455      0.00000
    463       8.9867      0.00000
    464       9.0088      0.00000
    465       9.0353      0.00000
    466       9.0381      0.00000
    467       9.0626      0.00000
    468       9.0828      0.00000
    469       9.1051      0.00000
    470       9.1170      0.00000
    471       9.1367      0.00000
    472       9.1462      0.00000
    473       9.1660      0.00000
    474       9.1784      0.00000
    475       9.1942      0.00000
    476       9.2180      0.00000
    477       9.2270      0.00000
    478       9.2459      0.00000
    479       9.2716      0.00000
    480       9.2858      0.00000
    481       9.2980      0.00000
    482       9.3100      0.00000
    483       9.3276      0.00000
    484       9.3419      0.00000
    485       9.3614      0.00000
    486       9.3643      0.00000
    487       9.3787      0.00000
    488       9.3815      0.00000
    489       9.4041      0.00000
    490       9.4226      0.00000
    491       9.4392      0.00000
    492       9.4510      0.00000
    493       9.4572      0.00000
    494       9.4933      0.00000
    495       9.5070      0.00000
    496       9.5181      0.00000
    497       9.5295      0.00000
    498       9.5532      0.00000
    499       9.5565      0.00000
    500       9.5618      0.00000
    501       9.5779      0.00000
    502       9.5943      0.00000
    503       9.5968      0.00000
    504       9.6088      0.00000
    505       9.6268      0.00000
    506       9.6347      0.00000
    507       9.6420      0.00000
    508       9.6528      0.00000
    509       9.6737      0.00000
    510       9.6918      0.00000
    511       9.6970      0.00000
    512       9.7169      0.00000
    513       9.7219      0.00000
    514       9.7428      0.00000
    515       9.7555      0.00000
    516       9.7686      0.00000
    517       9.8127      0.00000
    518       9.8278      0.00000
    519       9.8449      0.00000
    520       9.8568      0.00000
    521       9.8616      0.00000
    522       9.8832      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2806      2.00000
      3     -36.2268      2.00000
      4     -36.1797      2.00000
      5     -36.1595      2.00000
      6     -36.1324      2.00000
      7     -36.1085      2.00000
      8     -35.9568      2.00000
      9     -35.8985      2.00000
     10     -35.8801      2.00000
     11     -35.8549      2.00000
     12     -35.8115      2.00000
     13     -35.7739      2.00000
     14     -35.7567      2.00000
     15     -35.7450      2.00000
     16     -35.7356      2.00000
     17     -35.7251      2.00000
     18     -35.7141      2.00000
     19     -35.6934      2.00000
     20     -35.6852      2.00000
     21     -35.6595      2.00000
     22     -35.5390      2.00000
     23     -35.5343      2.00000
     24     -35.5290      2.00000
     25     -35.5210      2.00000
     26     -35.4979      2.00000
     27     -35.4959      2.00000
     28     -35.4322      2.00000
     29     -35.4300      2.00000
     30     -35.4257      2.00000
     31     -18.8364      2.00000
     32     -18.6569      2.00000
     33     -18.6095      2.00000
     34     -18.3884      2.00000
     35     -18.3782      2.00000
     36     -18.3380      2.00000
     37     -18.2918      2.00000
     38     -18.2726      2.00000
     39     -18.2354      2.00000
     40     -18.2071      2.00000
     41     -18.1165      2.00000
     42     -18.0999      2.00000
     43     -18.0386      2.00000
     44     -18.0371      2.00000
     45     -18.0181      2.00000
     46     -17.9990      2.00000
     47     -17.9787      2.00000
     48     -17.9092      2.00000
     49     -17.8508      2.00000
     50     -17.6735      2.00000
     51     -17.5778      2.00000
     52     -17.5543      2.00000
     53     -17.5271      2.00000
     54     -17.5154      2.00000
     55     -17.4790      2.00000
     56     -17.4148      2.00000
     57     -17.4013      2.00000
     58     -17.3793      2.00000
     59     -17.3534      2.00000
     60     -17.3379      2.00000
     61     -17.3250      2.00000
     62     -17.3132      2.00000
     63     -17.2895      2.00000
     64     -17.2392      2.00000
     65     -17.2169      2.00000
     66     -17.2146      2.00000
     67     -17.2087      2.00000
     68     -17.1915      2.00000
     69     -17.1778      2.00000
     70     -17.1766      2.00000
     71     -17.1634      2.00000
     72     -17.1394      2.00000
     73     -17.1277      2.00000
     74     -17.1124      2.00000
     75     -17.0871      2.00000
     76     -17.0753      2.00000
     77     -17.0631      2.00000
     78     -17.0417      2.00000
     79     -17.0340      2.00000
     80     -17.0219      2.00000
     81     -17.0152      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9825      2.00000
     85     -16.9725      2.00000
     86     -16.9657      2.00000
     87     -16.9551      2.00000
     88     -16.9523      2.00000
     89     -16.9483      2.00000
     90     -16.9317      2.00000
     91     -16.9230      2.00000
     92     -16.9168      2.00000
     93     -16.9010      2.00000
     94     -16.8949      2.00000
     95     -16.8846      2.00000
     96     -16.8656      2.00000
     97     -16.8603      2.00000
     98     -16.8483      2.00000
     99     -16.8354      2.00000
    100     -16.8275      2.00000
    101     -16.8207      2.00000
    102     -16.8048      2.00000
    103     -16.7922      2.00000
    104     -16.7849      2.00000
    105     -16.7793      2.00000
    106     -16.7755      2.00000
    107     -16.7677      2.00000
    108     -16.7639      2.00000
    109     -16.7424      2.00000
    110     -16.7353      2.00000
    111     -16.7281      2.00000
    112     -16.7191      2.00000
    113     -16.7081      2.00000
    114     -16.6983      2.00000
    115     -16.6973      2.00000
    116     -16.6800      2.00000
    117     -16.6751      2.00000
    118     -16.6711      2.00000
    119     -16.6492      2.00000
    120     -16.6400      2.00000
    121     -16.6224      2.00000
    122     -16.6148      2.00000
    123     -16.5966      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5699      2.00000
    127     -16.5644      2.00000
    128     -16.5507      2.00000
    129     -16.5433      2.00000
    130     -16.5404      2.00000
    131     -16.5306      2.00000
    132     -16.4840      2.00000
    133     -16.4662      2.00000
    134     -16.4312      2.00000
    135     -16.4291      2.00000
    136     -16.3984      2.00000
    137     -16.3981      2.00000
    138     -16.3640      2.00000
    139     -16.3344      2.00000
    140     -15.8642      2.00000
    141     -15.7389      2.00000
    142     -15.7268      2.00000
    143     -15.6736      2.00000
    144     -15.5898      2.00000
    145     -15.5520      2.00000
    146     -15.5370      2.00000
    147     -15.4802      2.00000
    148     -15.4520      2.00000
    149     -15.4085      2.00000
    150     -15.4057      2.00000
    151     -15.3731      2.00000
    152     -15.3542      2.00000
    153     -15.3418      2.00000
    154     -15.3318      2.00000
    155     -15.3220      2.00000
    156     -15.2904      2.00000
    157     -15.2740      2.00000
    158     -15.2407      2.00000
    159     -15.2187      2.00000
    160     -15.2075      2.00000
    161     -15.2052      2.00000
    162     -15.1952      2.00000
    163     -15.1902      2.00000
    164     -15.1737      2.00000
    165     -15.1696      2.00000
    166     -15.1680      2.00000
    167     -15.1612      2.00000
    168     -15.1311      2.00000
    169     -15.1087      2.00000
    170     -15.0936      2.00000
    171     -15.0815      2.00000
    172     -15.0696      2.00000
    173     -15.0469      2.00000
    174     -15.0425      2.00000
    175     -15.0247      2.00000
    176     -15.0077      2.00000
    177     -14.9965      2.00000
    178     -14.9835      2.00000
    179     -14.9782      2.00000
    180     -14.9584      2.00000
    181     -14.9354      2.00000
    182     -14.9205      2.00000
    183     -14.9136      2.00000
    184     -14.8900      2.00000
    185     -14.8872      2.00000
    186     -14.8649      2.00000
    187     -14.8569      2.00000
    188     -14.8454      2.00000
    189     -14.8297      2.00000
    190     -14.8208      2.00000
    191     -14.7911      2.00000
    192     -14.7664      2.00000
    193     -14.7553      2.00000
    194     -14.7321      2.00000
    195     -14.7229      2.00000
    196     -14.5541      2.00000
    197     -14.5293      2.00000
    198     -14.4539      2.00000
    199      -6.4971      2.00000
    200      -5.4335      2.00000
    201      -5.3507      2.00000
    202      -5.2446      2.00000
    203      -5.0798      2.00000
    204      -5.0791      2.00000
    205      -4.9862      2.00000
    206      -4.9678      2.00000
    207      -4.9641      2.00000
    208      -4.9328      2.00000
    209      -4.8775      2.00000
    210      -4.7977      2.00000
    211      -4.7912      2.00000
    212      -4.7493      2.00000
    213      -4.7081      2.00000
    214      -4.6747      2.00000
    215      -4.6598      2.00000
    216      -4.5995      2.00000
    217      -4.5357      2.00000
    218      -3.6791      2.00000
    219      -3.4472      2.00000
    220      -3.3964      2.00000
    221      -3.2757      2.00000
    222      -3.2401      2.00000
    223      -3.1588      2.00000
    224      -3.1074      2.00000
    225      -3.0976      2.00000
    226      -3.0793      2.00000
    227      -3.0745      2.00000
    228      -3.0143      2.00000
    229      -2.9974      2.00000
    230      -2.9772      2.00000
    231      -2.9579      2.00000
    232      -2.9335      2.00000
    233      -2.9186      2.00000
    234      -2.9006      2.00000
    235      -2.8644      2.00000
    236      -2.8274      2.00000
    237      -2.8160      2.00000
    238      -2.7866      2.00000
    239      -2.7627      2.00000
    240      -2.7501      2.00000
    241      -2.7448      2.00000
    242      -2.7305      2.00000
    243      -2.7179      2.00000
    244      -2.7044      2.00000
    245      -2.6959      2.00000
    246      -2.6672      2.00000
    247      -2.6605      2.00000
    248      -2.6321      2.00000
    249      -2.6152      2.00000
    250      -2.5924      2.00000
    251      -2.5761      2.00000
    252      -2.5677      2.00000
    253      -2.5565      2.00000
    254      -2.5513      2.00000
    255      -2.5105      2.00000
    256      -2.4924      2.00000
    257      -2.4752      2.00000
    258      -2.4410      2.00000
    259      -2.4121      2.00000
    260      -2.3958      2.00000
    261      -2.3886      2.00000
    262      -2.3751      2.00000
    263      -2.3414      2.00000
    264      -2.3336      2.00000
    265      -2.3006      2.00000
    266      -2.2809      2.00000
    267      -2.2542      2.00000
    268      -2.2221      2.00000
    269      -2.2034      2.00000
    270      -2.1865      2.00000
    271      -2.1807      2.00000
    272      -2.1464      2.00000
    273      -2.1199      2.00000
    274      -2.0788      2.00000
    275      -2.0172      2.00000
    276      -1.9376      2.00000
    277      -1.6250      2.00000
    278      -1.5362      2.00000
    279      -1.2262      2.00000
    280      -1.1335      2.00000
    281      -1.0835      2.00000
    282      -1.0423      2.00000
    283      -0.9803      2.00000
    284      -0.9745      2.00000
    285      -0.9538      2.00000
    286      -0.9009      2.00000
    287      -0.8684      2.00000
    288      -0.8180      2.00000
    289      -0.8074      2.00000
    290      -0.7848      2.00000
    291      -0.7673      2.00000
    292      -0.7615      2.00000
    293      -0.7187      2.00000
    294      -0.7166      2.00000
    295      -0.6967      2.00000
    296      -0.6847      2.00000
    297      -0.6747      2.00000
    298      -0.6493      2.00000
    299      -0.6291      2.00000
    300      -0.6216      2.00000
    301      -0.6092      2.00000
    302      -0.5578      2.00000
    303      -0.5472      2.00000
    304      -0.5376      2.00000
    305      -0.5210      2.00000
    306      -0.4907      2.00000
    307      -0.4686      2.00000
    308      -0.4555      2.00000
    309      -0.4424      2.00000
    310      -0.4251      2.00000
    311      -0.3814      2.00000
    312      -0.3785      2.00000
    313      -0.3743      2.00000
    314      -0.3556      2.00000
    315      -0.3460      2.00000
    316      -0.3188      2.00000
    317      -0.3094      2.00000
    318      -0.2975      2.00000
    319      -0.2889      2.00000
    320      -0.2777      2.00000
    321      -0.2656      2.00000
    322      -0.2466      2.00000
    323      -0.2352      2.00000
    324      -0.2237      2.00000
    325      -0.2128      2.00000
    326      -0.2074      2.00000
    327      -0.1803      2.00000
    328      -0.1678      2.00000
    329      -0.1400      2.00000
    330      -0.1291      2.00000
    331      -0.1237      2.00000
    332      -0.1149      2.00000
    333      -0.0888      2.00000
    334      -0.0659      2.00000
    335      -0.0563      2.00000
    336      -0.0138      2.00000
    337       0.0069      2.00000
    338       0.0117      2.00000
    339       0.0282      2.00000
    340       0.0467      2.00000
    341       0.0746      2.00000
    342       0.0829      2.00000
    343       0.0882      2.00000
    344       0.1229      2.00000
    345       0.1580      2.00000
    346       0.1693      2.00000
    347       0.1983      2.00000
    348       0.2149      2.00000
    349       0.2227      2.00000
    350       0.2447      2.00000
    351       0.2517      2.00000
    352       0.2796      2.00000
    353       0.3044      2.00000
    354       0.3359      2.00000
    355       0.3492      2.00000
    356       0.3840      2.00000
    357       0.4076      2.00000
    358       0.4241      2.00000
    359       0.4539      2.00000
    360       0.4769      2.00000
    361       0.4925      2.00000
    362       0.5263      2.00000
    363       0.5511      2.00000
    364       0.5553      2.00000
    365       0.6510      2.00000
    366       0.6591      2.00000
    367       0.6796      2.00000
    368       0.7069      2.00000
    369       0.7230      2.00000
    370       0.8153      2.00000
    371       0.8392      2.00000
    372       0.8673      2.00000
    373       0.9127      2.00000
    374       0.9216      2.00000
    375       0.9554      2.00000
    376       1.0000      2.00000
    377       1.0201      2.00000
    378       1.0460      2.00000
    379       1.0482      2.00000
    380       1.0784      2.00000
    381       1.0888      2.00000
    382       1.1040      2.00000
    383       1.1469      2.00000
    384       1.1729      2.00000
    385       1.1977      2.00000
    386       1.2112      2.00000
    387       1.2259      2.00000
    388       1.2441      2.00000
    389       1.2497      2.00000
    390       1.2586      2.00000
    391       1.2725      2.00000
    392       1.2834      2.00000
    393       1.2949      2.00000
    394       1.3276      2.00000
    395       1.3409      2.00000
    396       1.3472      2.00000
    397       1.3730      2.00000
    398       1.3952      2.00000
    399       1.3960      2.00000
    400       1.4069      2.00000
    401       1.4176      2.00000
    402       1.4312      2.00000
    403       1.4337      2.00000
    404       1.4652      2.00000
    405       1.4722      2.00000
    406       1.4803      2.00000
    407       1.5094      2.00000
    408       1.5145      2.00000
    409       1.5235      2.00000
    410       1.5338      2.00000
    411       1.5568      2.00000
    412       1.5732      2.00000
    413       1.5974      2.00000
    414       1.6089      2.00000
    415       1.6157      2.00000
    416       1.6243      2.00000
    417       1.6461      2.00000
    418       1.6639      2.00000
    419       1.6923      2.00000
    420       1.7014      2.00000
    421       1.7139      2.00000
    422       1.7358      2.00000
    423       1.7660      2.00000
    424       1.7808      2.00000
    425       1.8045      2.00000
    426       1.8196      2.00000
    427       1.8384      2.00000
    428       1.8729      2.00000
    429       1.9340      2.00000
    430       1.9677      2.00000
    431       1.9915      2.00000
    432       2.0449      2.00000
    433       7.2138      0.00000
    434       7.9313      0.00000
    435       7.9921      0.00000
    436       8.0634      0.00000
    437       8.1062      0.00000
    438       8.1377      0.00000
    439       8.2721      0.00000
    440       8.3363      0.00000
    441       8.3993      0.00000
    442       8.4710      0.00000
    443       8.4927      0.00000
    444       8.5150      0.00000
    445       8.5657      0.00000
    446       8.6018      0.00000
    447       8.6075      0.00000
    448       8.6332      0.00000
    449       8.6654      0.00000
    450       8.6932      0.00000
    451       8.7123      0.00000
    452       8.7410      0.00000
    453       8.7651      0.00000
    454       8.8029      0.00000
    455       8.8251      0.00000
    456       8.8465      0.00000
    457       8.8557      0.00000
    458       8.8798      0.00000
    459       8.8977      0.00000
    460       8.9462      0.00000
    461       8.9605      0.00000
    462       8.9764      0.00000
    463       8.9964      0.00000
    464       9.0166      0.00000
    465       9.0314      0.00000
    466       9.0457      0.00000
    467       9.0549      0.00000
    468       9.0941      0.00000
    469       9.1099      0.00000
    470       9.1391      0.00000
    471       9.1472      0.00000
    472       9.1613      0.00000
    473       9.1885      0.00000
    474       9.1956      0.00000
    475       9.2167      0.00000
    476       9.2242      0.00000
    477       9.2332      0.00000
    478       9.2402      0.00000
    479       9.2518      0.00000
    480       9.2655      0.00000
    481       9.2965      0.00000
    482       9.3040      0.00000
    483       9.3325      0.00000
    484       9.3448      0.00000
    485       9.3602      0.00000
    486       9.3665      0.00000
    487       9.3705      0.00000
    488       9.3925      0.00000
    489       9.4027      0.00000
    490       9.4096      0.00000
    491       9.4268      0.00000
    492       9.4336      0.00000
    493       9.4667      0.00000
    494       9.4755      0.00000
    495       9.4980      0.00000
    496       9.5216      0.00000
    497       9.5403      0.00000
    498       9.5460      0.00000
    499       9.5683      0.00000
    500       9.5747      0.00000
    501       9.5859      0.00000
    502       9.5988      0.00000
    503       9.5998      0.00000
    504       9.6149      0.00000
    505       9.6284      0.00000
    506       9.6490      0.00000
    507       9.6542      0.00000
    508       9.6659      0.00000
    509       9.6862      0.00000
    510       9.7005      0.00000
    511       9.7056      0.00000
    512       9.7160      0.00000
    513       9.7231      0.00000
    514       9.7419      0.00000
    515       9.7597      0.00000
    516       9.7820      0.00000
    517       9.8010      0.00000
    518       9.8094      0.00000
    519       9.8269      0.00000
    520       9.8518      0.00000
    521       9.8611      0.00000
    522       9.8732      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.035  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.035  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.035  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.035  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.53896-16759.20689-15822.68004     7.64283    -2.07614   -52.59109
  Hartree  5565.45128  5662.46329  6098.83756     5.37672     4.12215   -25.35677
  E(xc)   -4054.08818 -4053.39655 -4049.03668     0.14134    -0.24759    -0.11345
  Local   -1895.12707 -2167.88959 -3467.52273    -9.02306    -8.83178    72.30310
  n-local -2183.67031 -2183.07198 -2200.12377     0.32609     1.01608    -0.76844
  augment  1164.23030  1163.44507  1164.50610    -0.33458     0.26959     0.49271
  Kinetic 15141.33832 15123.84243 15063.39936    -7.07045     4.59415     5.85513
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.50113   -49.91074   -48.71672    -2.94111    -1.15355    -0.17881
  in kB     -47.42795   -48.80636   -47.63877    -2.87604    -1.12802    -0.17485
  external pressure =      -47.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.371E+01 0.101E+03   -.113E+03 0.594E+01 -.127E+03   0.178E+02 -.965E+01 0.266E+02   -.808E-04 0.177E-04 0.649E-04
   0.972E+02 0.474E+01 0.982E+02   -.117E+03 0.330E+01 -.125E+03   0.200E+02 -.804E+01 0.265E+02   0.475E-03 0.247E-03 0.589E-05
   0.107E+03 0.836E+01 0.908E+02   -.125E+03 0.180E+01 -.116E+03   0.178E+02 -.102E+02 0.255E+02   0.128E-03 -.300E-04 -.242E-03
   -.887E+02 0.431E+01 -.980E+02   0.105E+03 -.156E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   -.817E-04 -.154E-03 0.208E-03
   -.113E+03 0.389E+01 -.106E+03   0.132E+03 -.129E+02 0.133E+03   -.192E+02 0.901E+01 -.273E+02   -.362E-04 -.222E-03 -.546E-03
   -.899E+02 -.120E+01 -.994E+02   0.107E+03 -.936E+01 0.127E+03   -.170E+02 0.106E+02 -.274E+02   0.777E-04 -.828E-04 0.230E-03
   -.503E+02 0.787E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.897E+00 0.199E+02 0.265E+02   -.244E-05 -.114E-03 0.446E-04
   -.548E+02 0.760E+02 0.995E+02   0.584E+02 -.966E+02 -.127E+03   -.357E+01 0.206E+02 0.271E+02   -.369E-03 -.161E-03 -.198E-03
   -.638E+02 0.899E+02 0.846E+02   0.642E+02 -.110E+03 -.110E+03   -.415E+00 0.202E+02 0.250E+02   -.293E-03 0.558E-04 0.598E-04
   0.400E+02 -.738E+02 -.100E+03   -.389E+02 0.934E+02 0.127E+03   -.113E+01 -.196E+02 -.266E+02   -.243E-03 -.126E-03 0.116E-03
   0.677E+02 -.888E+02 -.104E+03   -.707E+02 0.109E+03 0.132E+03   0.299E+01 -.206E+02 -.275E+02   -.163E-03 -.381E-03 -.464E-03
   0.450E+02 -.746E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.454E+00 -.197E+02 -.275E+02   -.702E-04 -.191E-03 -.390E-04
   -.418E+02 -.822E+02 0.102E+03   0.586E+02 0.920E+02 -.129E+03   -.168E+02 -.981E+01 0.269E+02   -.168E-03 -.252E-03 0.256E-04
   -.357E+02 -.835E+02 0.989E+02   0.524E+02 0.926E+02 -.127E+03   -.167E+02 -.917E+01 0.279E+02   -.197E-03 0.261E-04 0.116E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.168E+02 -.841E+01 0.264E+02   -.335E-03 -.311E-03 -.569E-03
   0.408E+02 0.691E+02 -.104E+03   -.579E+02 -.766E+02 0.131E+03   0.170E+02 0.751E+01 -.272E+02   0.770E-04 0.746E-04 -.660E-04
   0.556E+02 0.701E+02 -.101E+03   -.737E+02 -.770E+02 0.130E+03   0.181E+02 0.696E+01 -.286E+02   0.770E-03 0.169E-02 -.517E-04
   0.413E+02 0.763E+02 -.101E+03   -.585E+02 -.849E+02 0.129E+03   0.173E+02 0.864E+01 -.279E+02   0.260E-04 0.684E-04 0.280E-03
   -.913E+02 -.529E+01 0.101E+03   0.108E+03 -.395E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.123E-03 -.150E-03 0.183E-04
   -.999E+02 -.779E+00 0.983E+02   0.116E+03 -.875E+01 -.127E+03   -.163E+02 0.953E+01 0.288E+02   -.180E-03 -.302E-03 -.464E-03
   -.912E+02 -.835E+00 0.104E+03   0.108E+03 -.880E+01 -.131E+03   -.168E+02 0.964E+01 0.264E+02   -.232E-03 -.954E-04 0.469E-03
   0.856E+02 0.936E+00 -.102E+03   -.102E+03 0.959E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.377E-04 0.254E-05 -.185E-03
   0.894E+02 0.196E+01 -.914E+02   -.104E+03 0.870E+01 0.119E+03   0.149E+02 -.107E+02 -.272E+02   0.407E-03 -.190E-04 -.668E-03
   0.846E+02 0.625E+01 -.101E+03   -.101E+03 0.360E+01 0.129E+03   0.162E+02 -.986E+01 -.282E+02   0.215E-03 -.176E-03 0.211E-03
   0.516E+02 -.783E+02 0.100E+03   -.516E+02 0.982E+02 -.127E+03   0.574E-01 -.199E+02 0.272E+02   -.918E-04 -.142E-03 0.197E-03
   0.577E+02 -.822E+02 0.995E+02   -.577E+02 0.102E+03 -.128E+03   -.154E-01 -.196E+02 0.283E+02   -.147E-04 -.296E-03 -.489E-03
   0.495E+02 -.790E+02 0.104E+03   -.493E+02 0.986E+02 -.131E+03   -.149E+00 -.196E+02 0.266E+02   0.452E-04 -.183E-03 0.414E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.141E+01 0.194E+02 -.272E+02   -.428E-04 -.922E-04 -.549E-04
   -.499E+02 0.809E+02 -.845E+02   0.468E+02 -.100E+03 0.110E+03   0.305E+01 0.195E+02 -.255E+02   -.253E-03 -.296E-03 -.506E-03
   -.503E+02 0.769E+02 -.990E+02   0.497E+02 -.970E+02 0.127E+03   0.623E+00 0.200E+02 -.281E+02   -.147E-03 -.125E-03 0.714E-03
   0.432E+02 0.842E+02 0.100E+03   -.601E+02 -.962E+02 -.127E+03   0.170E+02 0.120E+02 0.268E+02   -.773E-04 -.845E-04 -.345E-03
   0.521E+02 0.614E+02 0.108E+03   -.674E+02 -.710E+02 -.134E+03   0.153E+02 0.954E+01 0.261E+02   0.332E-03 0.335E-03 -.129E-04
   0.465E+02 0.812E+02 0.993E+02   -.638E+02 -.915E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   -.119E-03 -.799E-04 0.550E-03
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.934E+01 -.269E+02   -.235E-03 -.129E-03 -.325E-03
   -.496E+02 -.797E+02 -.104E+03   0.678E+02 0.888E+02 0.130E+03   -.182E+02 -.914E+01 -.255E+02   -.396E-03 -.365E-03 -.198E-03
   -.412E+02 -.844E+02 -.976E+02   0.587E+02 0.958E+02 0.125E+03   -.175E+02 -.113E+02 -.276E+02   -.743E-05 0.316E-03 0.494E-04
   -.647E+02 -.236E+02 -.169E+01   0.904E+02 0.428E+02 0.209E+01   -.258E+02 -.192E+02 -.397E+00   -.123E-03 -.201E-03 -.364E-04
   -.733E+02 -.267E+02 -.115E+02   0.992E+02 0.457E+02 0.131E+02   -.259E+02 -.191E+02 -.150E+01   -.430E-04 -.874E-04 -.245E-03
   -.635E+02 -.251E+02 -.165E+00   0.895E+02 0.441E+02 0.655E+00   -.260E+02 -.190E+02 -.481E+00   -.990E-05 0.141E-03 0.407E-03
   0.615E+02 0.241E+02 0.242E+01   -.873E+02 -.431E+02 -.295E+01   0.258E+02 0.189E+02 0.538E+00   -.297E-03 -.218E-03 0.157E-03
   0.749E+02 0.197E+02 0.215E+00   -.986E+02 -.414E+02 -.614E+00   0.237E+02 0.216E+02 0.395E+00   -.168E-03 -.275E-03 -.511E-03
   0.647E+02 0.228E+02 0.386E+01   -.904E+02 -.419E+02 -.392E+01   0.257E+02 0.191E+02 0.632E-01   -.110E-03 -.681E-04 0.285E-03
   0.524E+02 -.413E+02 -.162E+01   -.819E+02 0.539E+02 0.180E+01   0.295E+02 -.127E+02 -.183E+00   -.546E-04 -.565E-04 -.947E-04
   0.531E+02 -.367E+02 -.636E+01   -.825E+02 0.504E+02 0.613E+01   0.294E+02 -.138E+02 0.222E+00   0.161E-03 -.100E-03 0.370E-04
   0.505E+02 -.510E+02 0.264E+01   -.798E+02 0.639E+02 -.210E+01   0.293E+02 -.129E+02 -.547E+00   0.791E-04 -.220E-04 -.706E-04
   -.523E+02 0.465E+02 0.195E+01   0.815E+02 -.592E+02 -.231E+01   -.293E+02 0.127E+02 0.353E+00   -.930E-05 0.123E-03 0.389E-04
   -.599E+02 0.201E+02 0.466E+01   0.906E+02 -.314E+02 -.509E+01   -.307E+02 0.113E+02 0.431E+00   0.523E-03 0.665E-03 -.266E-03
   -.522E+02 0.424E+02 0.332E+01   0.817E+02 -.552E+02 -.335E+01   -.294E+02 0.128E+02 0.326E-01   -.571E-04 0.943E-05 0.477E-03
   0.115E+02 0.664E+02 0.441E+01   -.774E+01 -.983E+02 -.480E+01   -.374E+01 0.318E+02 0.383E+00   0.839E-04 -.162E-03 -.106E-03
   0.107E+02 0.701E+02 0.318E+01   -.610E+01 -.102E+03 -.391E+01   -.457E+01 0.317E+02 0.721E+00   0.205E-03 -.154E-04 -.135E-03
   0.935E+01 0.708E+02 0.112E+02   -.558E+01 -.103E+03 -.118E+02   -.377E+01 0.320E+02 0.563E+00   0.504E-04 -.224E-03 -.660E-04
   -.925E+01 -.696E+02 -.775E+01   0.579E+01 0.102E+03 0.854E+01   0.346E+01 -.320E+02 -.787E+00   -.226E-04 -.313E-03 0.117E-03
   0.137E+02 -.568E+02 -.507E+01   -.211E+02 0.880E+02 0.530E+01   0.739E+01 -.312E+02 -.224E+00   -.132E-03 -.982E-04 -.528E-03
   -.110E+02 -.659E+02 -.276E+01   0.724E+01 0.977E+02 0.345E+01   0.374E+01 -.318E+02 -.682E+00   0.578E-04 -.227E-03 0.450E-03
   -.860E+02 0.133E+02 0.587E+01   0.114E+03 0.150E+01 -.691E+01   -.285E+02 -.148E+02 0.104E+01   -.204E-03 -.168E-03 -.140E-03
   -.836E+02 0.696E+01 0.183E+02   0.112E+03 0.859E+01 -.216E+02   -.280E+02 -.155E+02 0.327E+01   0.150E-03 -.141E-03 0.224E-03
   -.873E+02 0.175E+02 0.541E+01   0.116E+03 -.249E+01 -.604E+01   -.285E+02 -.150E+02 0.619E+00   -.918E-04 -.274E-03 -.163E-03
   0.861E+02 -.135E+02 -.425E+01   -.115E+03 -.125E+01 0.410E+01   0.286E+02 0.147E+02 0.141E+00   -.104E-03 -.218E-03 0.144E-03
   0.659E+02 0.104E+02 -.203E+02   -.921E+02 -.270E+02 0.225E+02   0.262E+02 0.167E+02 -.216E+01   0.475E-03 -.101E-03 -.234E-03
   0.852E+02 -.122E+02 0.279E+01   -.114E+03 -.268E+01 -.288E+01   0.284E+02 0.148E+02 0.961E-01   -.403E-04 -.163E-03 0.486E-03
   0.319E+02 -.809E+02 0.538E+01   -.589E+02 0.982E+02 -.639E+01   0.270E+02 -.172E+02 0.102E+01   -.158E-03 -.971E-04 -.834E-04
   0.309E+02 -.779E+02 0.603E+01   -.581E+02 0.951E+02 -.858E+01   0.272E+02 -.171E+02 0.255E+01   -.133E-03 -.203E-03 0.804E-04
   0.321E+02 -.870E+02 0.508E+01   -.594E+02 0.104E+03 -.567E+01   0.273E+02 -.175E+02 0.590E+00   -.118E-03 0.102E-04 0.219E-03
   -.332E+02 0.826E+02 -.244E+01   0.604E+02 -.100E+03 0.203E+01   -.271E+02 0.175E+02 0.409E+00   -.219E-03 0.716E-04 0.138E-03
   -.554E+02 0.518E+02 -.204E+01   0.836E+02 -.653E+02 0.295E+01   -.281E+02 0.135E+02 -.905E+00   0.102E-03 0.206E-03 -.432E-03
   -.321E+02 0.799E+02 0.134E+01   0.591E+02 -.971E+02 -.131E+01   -.271E+02 0.172E+02 -.343E-01   -.130E-03 -.459E-05 0.273E-03
   0.550E+02 0.674E+02 -.253E+01   -.564E+02 -.994E+02 0.259E+01   0.140E+01 0.320E+02 -.552E-01   -.858E-04 -.127E-03 -.698E-05
   0.652E+02 0.693E+02 -.100E+02   -.677E+02 -.102E+03 0.103E+02   0.254E+01 0.322E+02 -.335E+00   0.301E-03 -.435E-04 -.344E-03
   0.543E+02 0.640E+02 -.778E+01   -.556E+02 -.960E+02 0.953E+01   0.133E+01 0.320E+02 -.174E+01   0.118E-03 0.354E-03 0.228E-03
   -.517E+02 -.671E+02 0.965E+01   0.530E+02 0.991E+02 -.118E+02   -.134E+01 -.320E+02 0.211E+01   0.468E-04 -.108E-04 0.533E-05
   -.417E+02 -.672E+02 0.216E+02   0.420E+02 0.991E+02 -.263E+02   -.225E+00 -.319E+02 0.468E+01   0.466E-03 0.840E-03 -.729E-03
   -.546E+02 -.687E+02 0.101E+02   0.560E+02 0.101E+03 -.112E+02   -.142E+01 -.321E+02 0.116E+01   0.916E-05 -.162E-03 0.237E-03
   -.105E+00 0.216E+00 0.311E+02   0.292E+00 0.232E+00 -.640E+02   -.189E+00 -.451E+00 0.329E+02   -.136E-03 0.371E-04 -.848E-04
   -.542E+01 -.801E+01 0.194E+02   0.857E+01 0.152E+02 -.519E+02   -.313E+01 -.716E+01 0.324E+02   -.116E-03 0.129E-03 -.471E-03
   0.218E+01 0.302E+01 0.515E+02   -.204E+01 -.243E+01 -.843E+02   -.133E+00 -.590E+00 0.328E+02   -.108E-03 -.138E-03 0.308E-04
   -.553E+00 -.403E+00 0.283E+02   0.109E+01 0.150E+01 -.611E+02   -.542E+00 -.110E+01 0.328E+02   -.185E-03 -.378E-04 -.118E-03
   0.401E+02 0.911E+02 -.343E+00   -.513E+02 -.122E+03 -.201E+02   0.112E+02 0.309E+02 0.204E+02   -.103E-03 0.138E-03 -.233E-03
   0.346E+00 0.636E-01 0.352E+02   -.271E+00 0.400E+00 -.680E+02   -.759E-01 -.466E+00 0.329E+02   -.126E-03 -.307E-04 0.453E-03
   0.106E+03 0.460E+02 0.447E+01   -.104E+03 -.468E+02 -.437E+01   -.190E+01 0.816E+00 -.101E+00   0.167E-03 0.224E-03 0.918E-04
   0.996E+02 0.344E+02 -.232E+02   -.977E+02 -.353E+02 0.220E+02   -.190E+01 0.931E+00 0.113E+01   0.229E-03 -.353E-04 -.564E-03
   0.115E+03 0.525E+02 0.209E+02   -.113E+03 -.532E+02 -.200E+02   -.186E+01 0.753E+00 -.882E+00   0.454E-04 0.210E-03 0.569E-03
   -.108E+03 -.484E+02 -.452E+01   0.106E+03 0.492E+02 0.406E+01   0.199E+01 -.753E+00 0.464E+00   -.289E-04 -.371E-04 0.497E-03
   -.117E+03 -.763E+02 -.101E+02   0.114E+03 0.751E+02 0.101E+02   0.297E+01 0.115E+01 0.394E-01   -.947E-03 -.771E-03 -.519E-03
   -.107E+03 -.463E+02 0.179E+02   0.105E+03 0.471E+02 -.174E+02   0.201E+01 -.785E+00 -.561E+00   0.698E-04 0.445E-04 0.692E-03
   -.966E+02 0.693E+02 0.518E+01   0.963E+02 -.672E+02 -.514E+01   0.343E+00 -.208E+01 -.411E-01   0.135E-03 -.354E-04 -.165E-03
   -.939E+02 0.646E+02 -.174E+02   0.937E+02 -.628E+02 0.164E+02   0.209E+00 -.179E+01 0.103E+01   -.473E-03 -.840E-04 -.778E-04
   -.984E+02 0.793E+02 0.286E+02   0.982E+02 -.773E+02 -.278E+02   0.119E+00 -.206E+01 -.795E+00   -.155E-03 -.259E-03 0.200E-03
   0.911E+02 -.709E+02 -.146E+01   -.908E+02 0.688E+02 0.127E+01   -.290E+00 0.212E+01 0.190E+00   0.296E-03 0.551E-05 0.106E-03
   0.109E+03 -.367E+02 -.601E+01   -.106E+03 0.348E+02 0.620E+01   -.230E+01 0.182E+01 -.191E+00   0.757E-03 -.946E-04 -.426E-03
   0.953E+02 -.698E+02 0.134E+02   -.950E+02 0.677E+02 -.129E+02   -.312E+00 0.212E+01 -.530E+00   0.160E-03 -.231E-04 0.831E-03
   -.114E+02 -.118E+03 0.627E+01   0.980E+01 0.117E+03 -.614E+01   0.163E+01 0.135E+01 -.122E+00   -.134E-04 0.163E-04 -.110E-03
   -.915E+01 -.115E+03 -.165E+02   0.771E+01 0.114E+03 0.158E+02   0.143E+01 0.144E+01 0.659E+00   0.118E-03 -.173E-03 -.366E-03
   -.754E+01 -.121E+03 0.355E+02   0.591E+01 0.119E+03 -.345E+02   0.163E+01 0.122E+01 -.102E+01   -.874E-04 -.236E-03 0.470E-03
   0.135E+02 0.112E+03 -.506E+01   -.119E+02 -.111E+03 0.465E+01   -.165E+01 -.129E+01 0.406E+00   -.514E-05 -.132E-03 0.155E-04
   -.499E+02 0.107E+03 -.738E+01   0.487E+02 -.104E+03 0.726E+01   0.118E+01 -.270E+01 0.120E+00   -.626E-03 0.128E-03 -.871E-03
   0.115E+02 0.117E+03 0.127E+02   -.991E+01 -.116E+03 -.123E+02   -.163E+01 -.130E+01 -.471E+00   -.658E-05 0.400E-04 0.553E-03
   0.571E+01 0.621E+01 -.703E+02   -.551E+01 -.611E+01 0.698E+02   -.202E+00 -.101E+00 0.499E+00   0.277E-03 0.495E-03 0.134E-03
   -.924E+01 -.113E+02 -.301E+02   0.892E+01 0.110E+02 0.311E+02   0.324E+00 0.303E+00 -.985E+00   0.325E-03 0.515E-03 -.523E-03
   0.269E+01 -.215E+00 -.450E+02   -.263E+01 0.204E+00 0.455E+02   -.647E-01 0.504E-02 -.415E+00   0.158E-03 0.382E-03 0.286E-03
   0.610E-01 0.119E+02 0.364E+02   0.598E-01 -.116E+02 -.372E+02   -.118E+00 -.256E+00 0.797E+00   -.163E-03 0.550E-03 0.271E-03
   0.197E+01 -.620E+01 0.664E+02   -.232E+01 0.631E+01 -.654E+02   0.353E+00 -.103E+00 -.922E+00   -.105E-03 0.274E-03 -.767E-03
   -.157E+01 -.448E+00 0.587E+02   0.155E+01 0.456E+00 -.585E+02   0.166E-01 -.826E-02 -.147E+00   -.820E-04 0.277E-03 0.318E-03
   0.415E+01 -.135E+00 -.602E+02   -.403E+01 0.113E+00 0.600E+02   -.117E+00 0.173E-01 0.180E+00   -.234E-04 0.425E-03 -.841E-04
   0.104E+02 -.167E+02 -.646E+02   -.106E+02 0.164E+02 0.639E+02   0.228E+00 0.222E+00 0.771E+00   -.225E-04 0.183E-03 -.545E-03
   0.412E+01 -.239E+01 -.375E+02   -.407E+01 0.237E+01 0.384E+02   -.437E-01 0.147E-01 -.842E+00   0.114E-03 0.507E-03 0.763E-03
   -.414E+01 0.412E+01 0.444E+02   0.411E+01 -.407E+01 -.448E+02   0.265E-01 -.533E-01 0.441E+00   0.312E-03 0.364E-03 -.815E-04
   -.562E+01 0.224E+02 0.297E+02   0.577E+01 -.223E+02 -.306E+02   -.153E+00 -.929E-01 0.963E+00   0.645E-03 0.285E-03 -.169E-03
   -.495E+01 -.247E+01 0.705E+02   0.480E+01 0.248E+01 -.700E+02   0.146E+00 -.359E-02 -.533E+00   -.125E-04 0.129E-03 0.576E-03
   0.103E+02 0.413E+02 0.217E+01   -.113E+02 -.406E+02 -.200E+01   0.101E+01 -.740E+00 -.171E+00   -.163E-03 -.274E-03 -.159E-03
   0.121E+02 0.384E+02 0.496E+01   -.131E+02 -.378E+02 -.500E+01   0.102E+01 -.636E+00 0.385E-01   0.301E-03 -.605E-05 -.121E-03
   0.855E+01 0.457E+02 0.284E+01   -.953E+01 -.450E+02 -.237E+01   0.976E+00 -.793E+00 -.480E+00   0.632E-05 -.300E-03 -.201E-03
   -.718E+01 -.428E+02 -.864E+00   0.816E+01 0.420E+02 0.671E+00   -.984E+00 0.829E+00 0.196E+00   -.186E-03 -.449E-03 0.157E-03
   -.182E+02 -.298E+02 -.686E+01   0.201E+02 0.288E+02 0.670E+01   -.186E+01 0.101E+01 0.161E+00   0.774E-04 -.176E-03 -.411E-03
   -.996E+01 -.407E+02 0.325E+01   0.110E+02 0.399E+02 -.284E+01   -.103E+01 0.786E+00 -.412E+00   -.929E-04 -.287E-03 0.447E-03
   -.411E+02 -.129E+02 0.184E+01   0.409E+02 0.116E+02 -.173E+01   0.156E+00 0.125E+01 -.113E+00   -.240E-03 -.262E-03 -.506E-05
   -.428E+02 -.164E+02 0.156E+01   0.425E+02 0.151E+02 -.205E+01   0.268E+00 0.131E+01 0.506E+00   -.145E-03 -.306E-03 -.230E-03
   -.443E+02 -.131E+02 0.901E+00   0.440E+02 0.120E+02 -.246E+00   0.293E+00 0.108E+01 -.655E+00   -.886E-04 0.709E-05 0.417E-03
   0.401E+02 0.135E+02 -.852E-01   -.399E+02 -.122E+02 0.125E+00   -.244E+00 -.126E+01 -.318E-01   -.457E-03 -.200E-03 0.252E-03
   0.464E+02 -.300E+01 -.196E+01   -.464E+02 0.510E+01 0.206E+01   0.318E-01 -.210E+01 -.980E-01   -.102E-03 -.245E-03 -.458E-03
   0.409E+02 0.126E+02 0.291E+01   -.407E+02 -.113E+02 -.256E+01   -.180E+00 -.133E+01 -.354E+00   -.167E-03 -.211E-03 0.454E-04
   0.313E+02 -.283E+02 0.231E+00   -.302E+02 0.289E+02 -.655E-01   -.112E+01 -.533E+00 -.163E+00   -.248E-03 -.319E-03 -.189E-03
   0.324E+02 -.290E+02 -.709E+01   -.316E+02 0.293E+02 0.679E+01   -.784E+00 -.309E+00 0.303E+00   -.822E-04 -.198E-03 -.122E-03
   0.305E+02 -.359E+02 0.383E+01   -.293E+02 0.364E+02 -.315E+01   -.116E+01 -.474E+00 -.679E+00   -.257E-04 0.130E-03 -.132E-03
   -.300E+02 0.280E+02 0.124E+01   0.288E+02 -.285E+02 -.142E+01   0.123E+01 0.565E+00 0.178E+00   -.246E-04 -.863E-04 -.239E-03
   -.173E+02 0.127E+02 0.970E+01   0.171E+02 -.131E+02 -.767E+01   0.217E+00 0.411E+00 -.199E+01   0.626E-03 0.102E-02 -.229E-03
   -.319E+02 0.285E+02 0.346E+01   0.307E+02 -.290E+02 -.304E+01   0.119E+01 0.436E+00 -.431E+00   -.721E-04 -.177E-03 0.311E-03
   0.100E+01 0.194E+01 -.745E+02   -.114E+01 -.217E+01 0.823E+02   0.132E+00 0.234E+00 -.786E+01   -.277E-04 -.984E-05 0.568E-05
   0.502E+00 -.329E+01 -.775E+02   -.435E-01 0.497E+01 0.855E+02   -.464E+00 -.168E+01 -.793E+01   -.160E-04 -.178E-04 0.933E-04
   0.725E-01 0.677E+00 -.750E+02   -.856E-01 -.777E+00 0.828E+02   0.110E-01 0.957E-01 -.784E+01   -.174E-04 0.446E-05 0.478E-04
   0.352E+00 0.879E+00 -.751E+02   -.400E+00 -.977E+00 0.830E+02   0.465E-01 0.955E-01 -.785E+01   -.146E-04 0.183E-04 -.121E-04
   -.809E+01 -.135E+02 0.282E+02   0.976E+01 0.178E+02 -.312E+02   -.165E+01 -.432E+01 0.301E+01   0.633E-05 0.431E-04 -.107E-03
   0.427E+00 0.155E+01 -.733E+02   -.464E+00 -.174E+01 0.811E+02   0.377E-01 0.187E+00 -.783E+01   -.192E-04 -.121E-04 0.706E-04
   0.547E+01 0.126E+02 -.746E+02   -.620E+01 -.142E+02 0.825E+02   0.760E+00 0.168E+01 -.776E+01   -.616E-04 -.545E-04 -.101E-03
 -----------------------------------------------------------------------------------------------
   -.563E+01 -.144E+02 -.139E+03   0.173E-12 -.421E-12 -.455E-12   0.564E+01 0.144E+02 0.139E+03   -.180E-02 -.219E-02 -.203E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83872      0.70266      0.43108        -0.002983     -0.003445      0.000952
      2.73489      0.63393      7.38172         0.007263      0.006066     -0.004846
      2.83920      0.68071     14.24918        -0.007633      0.002174     -0.005371
      1.89743      7.53162      6.37852        -0.000878     -0.003479      0.000943
      2.08778      7.57279     13.25963         0.007148      0.005793     -0.006094
      1.90261      7.55287     20.20871         0.001314     -0.002364     -0.001492
      7.56848      2.12423      0.44578        -0.001096     -0.001180      0.001321
      7.66448      2.09045      7.39539        -0.007711     -0.000846     -0.007890
      7.48863      2.13194     14.28180         0.004951     -0.001984     -0.001209
     -2.69027      6.12482      6.36244        -0.006852     -0.001696      0.001202
     -2.88894      6.21947     13.22553        -0.009447     -0.002194     -0.005154
     -2.72471      6.14036     20.19396        -0.004286     -0.003774     -0.001937
      3.94856      5.45371      0.41831        -0.002627     -0.005655     -0.002096
      3.93590      5.36600      7.32350        -0.001974      0.006216      0.001441
      3.92074      5.33616     14.19319         0.001145     -0.007614     -0.011773
      0.83370      2.93230      6.41552        -0.002025     -0.001267     -0.003905
      0.79745      2.83494     13.37946         0.019817      0.046771      0.005464
      0.83618      2.90361     20.22991        -0.000127      0.003845      0.001110
      1.92444      7.61020      3.88262        -0.001081     -0.005388     -0.002721
      1.94750      7.55159     10.77421        -0.000836     -0.000756     -0.007076
      1.91626      7.58595     17.70673        -0.006365     -0.001201      0.001834
      2.93091      0.73261      2.93316         0.001527     -0.004587     -0.003340
      3.01091      0.71722      9.87550        -0.004688     -0.001203     -0.001794
      2.90748      0.67938     16.75076         0.000388     -0.000511      0.002316
     -2.71787      6.15565      3.86144        -0.003879      0.001225     -0.003018
     -2.75020      6.16829     10.74296        -0.000795     -0.001200     -0.003762
     -2.73652      6.14980     17.69118         0.000402     -0.003513      0.003385
      7.46115      2.16475      2.94460        -0.003619      0.001298     -0.004424
      7.35700      2.17443      9.87417         0.007611     -0.002638     -0.011498
      7.45040      2.15377     16.78031        -0.005826     -0.007725      0.006902
      0.82818      2.73482      3.91762        -0.003696     -0.001615     -0.005070
      0.76102      2.43537     10.93896        -0.007180     -0.011128      0.002746
      0.81709      2.79737     17.73231         0.000560     -0.006503      0.006894
      3.96567      5.43801      2.92001        -0.004153     -0.000238     -0.006423
      3.96652      5.39104      9.83368        -0.000998     -0.008436     -0.001943
      3.95118      5.47506     16.70410         0.005035      0.014522     -0.004597
     -0.83653      4.03762      1.70065        -0.000513      0.000232      0.001058
     -0.83008      4.01321      8.69348         0.001662     -0.008374     -0.002508
     -0.86927      4.02720     15.52229        -0.009140     -0.005219      0.009451
      5.63151      4.25942      5.10047         0.003026      0.000539      0.000369
      5.67455      4.18780     11.99409         0.009303     -0.009903     -0.004489
      5.61787      4.25488     18.93552        -0.002583     -0.002220     -0.003813
      1.71750      5.53737      1.68056        -0.005804     -0.001255     -0.001661
      1.71653      5.54781      8.59749        -0.005743     -0.005475     -0.000522
      1.70611      5.50440     15.47694         0.009591     -0.002288     -0.000177
      3.06494      2.74585      5.14548        -0.005634      0.000815     -0.002046
      3.03764      2.64555     12.08102         0.004354      0.007553      0.000553
      3.06636      2.74814     18.95293        -0.000661     -0.003739      0.000981
     -0.85197      7.00616      1.65622        -0.002270     -0.006070     -0.000847
     -0.82110      6.99762      8.56207        -0.004337     -0.004860     -0.002602
     -0.86560      6.96510     15.45467        -0.006869      0.004192     -0.006322
      5.66767      1.29848      5.17167        -0.002250     -0.008285     -0.001217
      5.66263      1.24268     12.06712        -0.002230      0.005065     -0.001435
      5.64371      1.28124     18.97378        -0.001641     -0.001398      0.002961
      5.03719      1.04442      1.61779        -0.002730     -0.004500     -0.002757
      5.00841      1.05698      8.43050         0.001849     -0.006991      0.007161
      5.02702      1.00577     15.44579         0.002573     -0.001760     -0.007090
     -0.24739      7.26641      5.12037        -0.002264     -0.005630      0.000619
     -0.13011      7.17534     12.12693         0.004418      0.001162      0.004497
     -0.24497      7.24255     18.94411         0.001734     -0.000373      0.005236
      6.15696      3.84808      1.62882        -0.001990     -0.001782     -0.001087
      6.16366      3.83871      8.47008        -0.003585      0.002043      0.004772
      6.12497      3.85294     15.48610        -0.003605     -0.002539      0.000805
     -1.35860      4.42843      5.09565         0.002103     -0.002438      0.001637
     -1.37234      4.54789     12.07245         0.007749     -0.000241     -0.001228
     -1.37262      4.44089     18.93528        -0.003007     -0.002063      0.000547
      3.16190      3.41634      1.67021        -0.001958      0.000999      0.001570
      3.09165      3.38054      8.62288         0.003713      0.001655     -0.008065
      3.15148      3.38291     15.54839         0.005136     -0.000604      0.011824
      1.61800      4.86317      5.04145        -0.002201      0.000259     -0.002271
      1.55954      4.70258     11.87578         0.010199      0.014296     -0.023022
      1.62989      4.87411     18.90040         0.000459     -0.004109     -0.004919
      0.01017      0.01058      1.90518        -0.002016     -0.002152      0.002817
      4.73515      8.21041      8.79168         0.019493      0.037464     -0.102301
      4.76951      8.27832     15.73797         0.001271      0.001818     -0.005839
      0.00129     -0.01089      5.37388        -0.002417      0.000173     -0.007670
      9.63420      0.22124     12.05198         0.008051      0.020570     -0.026768
      0.00448      0.00908     19.16796        -0.001380     -0.001750      0.004299
      1.20287      2.07989      1.67320        -0.001066     -0.002995     -0.000937
      1.13549      2.01477      8.53578         0.005524      0.008997     -0.003199
      1.20661      2.05191     15.58042         0.001770      0.003961     -0.000001
      3.57421      6.19753      5.08866        -0.000028     -0.002836     -0.001277
      3.53224      6.04831     12.01125         0.007801      0.010074     -0.005948
      3.58603      6.20383     18.94954        -0.000384     -0.001714     -0.003419
      7.16889      0.01082      1.66135        -0.001660     -0.002098      0.000122
      7.12410     -0.00485      8.51685         0.007216     -0.003360      0.002399
      7.16793     -0.00044     15.53380        -0.000235     -0.003865     -0.001861
      2.38575      0.00617      5.09163        -0.000857     -0.001886      0.000248
      2.64857     -0.02210     12.03602        -0.000230     -0.002212      0.000235
      2.39904      0.00047     18.96481        -0.001691     -0.002026     -0.001749
     -3.57513      6.20958      1.65058        -0.002360     -0.002090     -0.000405
     -3.57187      6.18306      8.48953        -0.010618      0.001030      0.004821
      5.96226      6.21294     15.50805         0.004002     -0.000680     -0.002259
     -1.19497      2.06162      5.10765        -0.002604     -0.000345     -0.002002
      7.95850      2.29260     12.06490        -0.010478      0.001900      0.000984
     -1.19346      2.08046     18.97819        -0.000530     -0.002079      0.000035
      0.02496      5.48790      6.82363        -0.001971     -0.002368     -0.000080
      0.03720      5.41815     13.81964         0.007590     -0.012736      0.001056
      0.01812      5.50555     20.69259        -0.000999     -0.005221     -0.001759
      4.74080      2.83638      6.79062         0.002585     -0.009442     -0.000620
      4.73111      2.77249     13.80525        -0.001999      0.003683      0.000550
      4.76878      2.78534     20.66973        -0.002539     -0.000076     -0.000194
      4.79813      2.74337      3.38501        -0.001763     -0.004151      0.000233
      4.75513      2.70475     10.24956        -0.000416     -0.000517      0.000132
      4.79357      2.72401     17.26582         0.001226     -0.009112     -0.000646
     -0.01163      5.56051      3.36502        -0.002217     -0.001946     -0.000189
     -0.01091      5.59484     10.26233        -0.001790      0.004470     -0.000816
     -0.01411      5.53195     17.23503        -0.002333      0.003568     -0.002697
      3.68395      0.26427      1.65873        -0.005157      0.001766      0.001943
      3.67647      0.24896      8.54862         0.004375      0.004587     -0.000434
      3.67440      0.22530     15.48381        -0.000023     -0.017749     -0.005334
      1.11135      8.03625      5.13443        -0.005054      0.000832      0.003181
      1.20229      7.99345     12.06022        -0.002851     -0.008910      0.007170
      1.10856      8.02271     18.96380        -0.002969     -0.008659     -0.000465
      7.50843      3.06572      1.68017        -0.005789     -0.009838      0.004270
      7.50530      3.05402      8.59474         0.007794     -0.010042      0.010341
      7.47091      3.06472     15.53026         0.009203      0.010464      0.000683
     -2.70463      5.21977      5.09993        -0.017938     -0.007019      0.008384
     -2.76267      5.27311     12.00839        -0.004697     -0.000599     -0.000564
     -2.72423      5.22479     18.94318        -0.001041      0.002158     -0.006084
      3.16275      4.97908      1.67364         0.005286     -0.007506      0.002179
      3.14104      4.94256      8.58986         0.005291     -0.010671     -0.001442
      3.15163      4.94397     15.49322        -0.014323      0.003941      0.001329
      1.61766      3.30303      5.12355         0.006664     -0.004623      0.000950
      1.57560      3.15750     12.08019         0.016601      0.023207      0.036329
      1.62339      3.31338     18.95891        -0.004690     -0.003355     -0.004571
     -4.79132      8.23139      6.35135         0.000261      0.005086      0.002112
      0.14671      0.44747     13.00401        -0.005484     -0.008859      0.049155
      0.00297     -0.00335     20.14703        -0.002226     -0.004237     -0.003136
      0.00435     -0.00183      2.88353        -0.001568     -0.002142     -0.003852
      0.39603      1.07411     11.52870         0.011400      0.030878      0.038481
      4.76471      8.25526     16.71783         0.000745     -0.000978     -0.012451
      4.64173      8.00303      9.73833         0.030982      0.059746      0.121488
 -----------------------------------------------------------------------------------
    total drift:                                0.007980     -0.007181     -0.009590


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.72636987 eV

  energy  without entropy=     -941.72636987  energy(sigma->0) =     -941.72636987
 
 d Force =-0.1459129E-01[-0.193E-01,-0.988E-02]  d Energy =-0.1503671E-01 0.445E-03
 d Force = 0.1857165E+01[ 0.200E+01, 0.172E+01]  d Ewald  = 0.1854399E+01 0.277E-02


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.50113     -2.94111     -0.17881
     -2.94111    -49.91074     -1.15355
     -0.17881     -1.15355    -48.71672
  FORCES: max atom, RMS     0.138884    0.019744
  FORCE total and by dimension    0.227697    0.121488
  Stress total and by dimension   85.069301   49.910737
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.250E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8719
 eigenvalue spectrum of G is  1.8719


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61470.22 KBytes
  max/ min on nodes  :       5766.62       4785.27

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   16.30: real time   16.38


----------------------------------------- Iteration   95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9151598E-02  (-0.8288781E+00)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8758554 magnetization 

 Broyden mixing:
  rms(total) = 0.56790E-01    rms(broyden)= 0.56436E-01
  rms(prec ) = 0.57970E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.61246765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08771970
  PAW double counting   =    101789.32893077  -101785.55602855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.89642908
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.71721750 eV

  energy without entropy =     -941.71721750  energy(sigma->0) =     -941.71721750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1894721E-01  (-0.2093700E-01)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8757288 magnetization 

 Broyden mixing:
  rms(total) = 0.26806E-01    rms(broyden)= 0.26731E-01
  rms(prec ) = 0.27947E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9491
  0.9491

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.49371422
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.07983967
  PAW double counting   =    101795.76105791  -101791.99781393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.01659146
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73616471 eV

  energy without entropy =     -941.73616471  energy(sigma->0) =     -941.73616471


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5064
 total energy-change (2. order) : 0.1166294E-02  (-0.5802911E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8749188 magnetization 

 Broyden mixing:
  rms(total) = 0.17041E-01    rms(broyden)= 0.17031E-01
  rms(prec ) = 0.17821E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6744
  1.0338  2.3150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.59975445
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08662042
  PAW double counting   =    101793.81617711  -101790.05409952
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.91499928
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73499842 eV

  energy without entropy =     -941.73499842  energy(sigma->0) =     -941.73499842


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4330
 total energy-change (2. order) : 0.1848391E-03  (-0.4002436E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8739031 magnetization 

 Broyden mixing:
  rms(total) = 0.59150E-02    rms(broyden)= 0.59090E-02
  rms(prec ) = 0.62658E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3542
  2.2739  0.8944  0.8944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.72384335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09373667
  PAW double counting   =    101789.99628624  -101786.22979390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.80225654
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73481358 eV

  energy without entropy =     -941.73481358  energy(sigma->0) =     -941.73481358


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.53: real time    1.54

 eigenvalue-minimisations  :  6433
 total energy-change (2. order) : 0.1095073E-03  (-0.2399471E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737784 magnetization 

 Broyden mixing:
  rms(total) = 0.29924E-02    rms(broyden)= 0.29920E-02
  rms(prec ) = 0.31513E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4212
  2.3619  1.2059  1.2059  0.9112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.69807257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09180859
  PAW double counting   =    101789.87789580  -101786.10959914
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.82779406
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73470407 eV

  energy without entropy =     -941.73470407  energy(sigma->0) =     -941.73470407


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.08
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  6111
 total energy-change (2. order) :-0.9194919E-06  (-0.2243036E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8738428 magnetization 

 Broyden mixing:
  rms(total) = 0.12543E-02    rms(broyden)= 0.12519E-02
  rms(prec ) = 0.13318E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4108
  2.4822  1.0414  1.0414  1.2444  1.2444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.68417708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09054221
  PAW double counting   =    101789.40935289  -101785.63677701
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84470331
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73470499 eV

  energy without entropy =     -941.73470499  energy(sigma->0) =     -941.73470499


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6139
 total energy-change (2. order) : 0.3523310E-06  (-0.5401483E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737185 magnetization 

 Broyden mixing:
  rms(total) = 0.77795E-03    rms(broyden)= 0.77761E-03
  rms(prec ) = 0.82083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4536
  2.6248  2.0390  1.0487  1.0487  0.9801  0.9801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.69867616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09145822
  PAW double counting   =    101789.48353715  -101785.70971451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83236664
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73470464 eV

  energy without entropy =     -941.73470464  energy(sigma->0) =     -941.73470464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.99: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  5330
 total energy-change (2. order) :-0.1904118E-06  (-0.1473130E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736827 magnetization 

 Broyden mixing:
  rms(total) = 0.13739E-03    rms(broyden)= 0.13721E-03
  rms(prec ) = 0.14637E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3910
  2.6175  2.0706  1.0478  1.0478  1.0100  1.0100  0.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.69980765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09137967
  PAW double counting   =    101789.49410791  -101785.71766995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83377212
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73470483 eV

  energy without entropy =     -941.73470483  energy(sigma->0) =     -941.73470483


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   95(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.56: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2878
 total energy-change (2. order) :-0.2557208E-06  (-0.3374605E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736827 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49531.13734316
  -Hartree energ DENC   =    -17327.70021023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09137219
  PAW double counting   =    101789.49497884  -101785.71815998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83374322
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73470508 eV

  energy without entropy =     -941.73470508  energy(sigma->0) =     -941.73470508


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2387       2 -71.5295       3 -71.5932       4 -71.3409       5 -71.8470
       6 -71.2588       7 -71.2294       8 -71.4989       9 -71.6647      10 -71.3292
      11 -71.7809      12 -71.2518      13 -71.2349      14 -71.5240      15 -71.6307
      16 -71.3417      17 -71.8340      18 -71.2685      19 -71.2870      20 -71.8301
      21 -71.3439      22 -71.2094      23 -71.5954      24 -71.4668      25 -71.3124
      26 -71.8034      27 -71.3298      28 -71.2107      29 -71.6565      30 -71.4998
      31 -71.2885      32 -72.2663      33 -71.3620      34 -71.2060      35 -71.6026
      36 -71.4668      37 -71.4498      38 -71.7965      39 -71.7729      40 -71.5494
      41 -72.1061      42 -71.5344      43 -71.4430      44 -71.7500      45 -71.7896
      46 -71.5605      47 -72.0708      48 -71.5435      49 -71.4572      50 -71.7822
      51 -71.7456      52 -71.5299      53 -72.1488      54 -71.5372      55 -71.4319
      56 -71.7500      57 -71.7305      58 -71.5088      59 -72.1807      60 -71.5071
      61 -71.4242      62 -71.7523      63 -71.7439      64 -71.5169      65 -72.1295
      66 -71.5034      67 -71.4261      68 -71.7441      69 -71.7512      70 -71.5267
      71 -72.1677      72 -71.5145      73 -70.9026      74 -71.2831      75 -71.1949
      76 -70.9947      77 -73.8939      78 -70.9736      79 -44.3005      80 -44.7636
      81 -44.5246      82 -44.4142      83 -45.3005      84 -44.4118      85 -44.3073
      86 -44.5865      87 -44.6005      88 -44.4055      89 -44.9916      90 -44.3713
      91 -44.3059      92 -44.6046      93 -44.6221      94 -44.3962      95 -45.1369
      96 -44.3710      97 -44.8487      98 -45.0527      99 -44.6445     100 -44.6855
     101 -45.0403     102 -44.5747     103 -44.6638     104 -45.1159     105 -44.7829
     106 -44.5654     107 -44.9799     108 -44.7368     109 -86.2685     110 -86.5947
     111 -86.5685     112 -86.3536     113 -86.9256     114 -86.3471     115 -86.2656
     116 -86.6094     117 -86.5956     118 -86.3592     119 -86.8795     120 -86.3423
     121 -86.2636     122 -86.5927     123 -86.5931     124 -86.3658     125 -87.0210
     126 -86.3565     127 -35.7248     128 -37.7937     129 -35.6823     130 -35.6291
     131 -36.5253     132 -35.8779     133 -36.1067
 
 
 
 E-fermi :   2.3160     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2842      2.00000
      3     -36.2245      2.00000
      4     -36.1745      2.00000
      5     -36.1574      2.00000
      6     -36.1342      2.00000
      7     -36.1063      2.00000
      8     -35.9559      2.00000
      9     -35.8981      2.00000
     10     -35.8809      2.00000
     11     -35.8547      2.00000
     12     -35.8133      2.00000
     13     -35.7730      2.00000
     14     -35.7566      2.00000
     15     -35.7455      2.00000
     16     -35.7324      2.00000
     17     -35.7266      2.00000
     18     -35.7150      2.00000
     19     -35.6933      2.00000
     20     -35.6852      2.00000
     21     -35.6585      2.00000
     22     -35.5388      2.00000
     23     -35.5348      2.00000
     24     -35.5289      2.00000
     25     -35.5198      2.00000
     26     -35.4979      2.00000
     27     -35.4961      2.00000
     28     -35.4325      2.00000
     29     -35.4303      2.00000
     30     -35.4248      2.00000
     31     -18.8179      2.00000
     32     -18.6471      2.00000
     33     -18.6006      2.00000
     34     -18.4327      2.00000
     35     -18.3549      2.00000
     36     -18.3150      2.00000
     37     -18.3074      2.00000
     38     -18.2812      2.00000
     39     -18.2388      2.00000
     40     -18.2236      2.00000
     41     -18.0935      2.00000
     42     -18.0780      2.00000
     43     -18.0427      2.00000
     44     -18.0356      2.00000
     45     -18.0199      2.00000
     46     -18.0132      2.00000
     47     -17.9648      2.00000
     48     -17.8850      2.00000
     49     -17.8819      2.00000
     50     -17.7011      2.00000
     51     -17.6138      2.00000
     52     -17.5709      2.00000
     53     -17.5327      2.00000
     54     -17.5024      2.00000
     55     -17.4562      2.00000
     56     -17.4411      2.00000
     57     -17.4141      2.00000
     58     -17.3682      2.00000
     59     -17.3553      2.00000
     60     -17.3500      2.00000
     61     -17.3064      2.00000
     62     -17.2915      2.00000
     63     -17.2808      2.00000
     64     -17.2672      2.00000
     65     -17.2330      2.00000
     66     -17.2016      2.00000
     67     -17.1919      2.00000
     68     -17.1859      2.00000
     69     -17.1772      2.00000
     70     -17.1742      2.00000
     71     -17.1575      2.00000
     72     -17.1347      2.00000
     73     -17.1081      2.00000
     74     -17.0949      2.00000
     75     -17.0752      2.00000
     76     -17.0595      2.00000
     77     -17.0550      2.00000
     78     -17.0492      2.00000
     79     -17.0488      2.00000
     80     -17.0368      2.00000
     81     -17.0090      2.00000
     82     -17.0032      2.00000
     83     -16.9972      2.00000
     84     -16.9915      2.00000
     85     -16.9739      2.00000
     86     -16.9665      2.00000
     87     -16.9529      2.00000
     88     -16.9482      2.00000
     89     -16.9433      2.00000
     90     -16.9356      2.00000
     91     -16.9073      2.00000
     92     -16.9010      2.00000
     93     -16.8904      2.00000
     94     -16.8851      2.00000
     95     -16.8811      2.00000
     96     -16.8772      2.00000
     97     -16.8638      2.00000
     98     -16.8472      2.00000
     99     -16.8334      2.00000
    100     -16.8268      2.00000
    101     -16.8217      2.00000
    102     -16.8189      2.00000
    103     -16.8174      2.00000
    104     -16.7888      2.00000
    105     -16.7752      2.00000
    106     -16.7693      2.00000
    107     -16.7634      2.00000
    108     -16.7583      2.00000
    109     -16.7553      2.00000
    110     -16.7304      2.00000
    111     -16.7232      2.00000
    112     -16.7071      2.00000
    113     -16.6928      2.00000
    114     -16.6891      2.00000
    115     -16.6871      2.00000
    116     -16.6778      2.00000
    117     -16.6715      2.00000
    118     -16.6663      2.00000
    119     -16.6628      2.00000
    120     -16.6540      2.00000
    121     -16.6373      2.00000
    122     -16.6309      2.00000
    123     -16.6003      2.00000
    124     -16.5959      2.00000
    125     -16.5726      2.00000
    126     -16.5647      2.00000
    127     -16.5560      2.00000
    128     -16.5532      2.00000
    129     -16.5484      2.00000
    130     -16.5388      2.00000
    131     -16.5375      2.00000
    132     -16.4626      2.00000
    133     -16.4582      2.00000
    134     -16.4422      2.00000
    135     -16.4296      2.00000
    136     -16.4248      2.00000
    137     -16.3972      2.00000
    138     -16.3435      2.00000
    139     -16.3399      2.00000
    140     -15.8680      2.00000
    141     -15.7440      2.00000
    142     -15.7416      2.00000
    143     -15.7093      2.00000
    144     -15.5898      2.00000
    145     -15.5562      2.00000
    146     -15.5306      2.00000
    147     -15.4720      2.00000
    148     -15.4271      2.00000
    149     -15.4070      2.00000
    150     -15.3847      2.00000
    151     -15.3764      2.00000
    152     -15.3672      2.00000
    153     -15.3582      2.00000
    154     -15.3525      2.00000
    155     -15.3056      2.00000
    156     -15.2731      2.00000
    157     -15.2673      2.00000
    158     -15.2275      2.00000
    159     -15.2203      2.00000
    160     -15.2066      2.00000
    161     -15.2024      2.00000
    162     -15.1913      2.00000
    163     -15.1788      2.00000
    164     -15.1765      2.00000
    165     -15.1599      2.00000
    166     -15.1527      2.00000
    167     -15.1453      2.00000
    168     -15.1318      2.00000
    169     -15.1252      2.00000
    170     -15.0921      2.00000
    171     -15.0832      2.00000
    172     -15.0691      2.00000
    173     -15.0599      2.00000
    174     -15.0555      2.00000
    175     -15.0256      2.00000
    176     -14.9779      2.00000
    177     -14.9756      2.00000
    178     -14.9675      2.00000
    179     -14.9573      2.00000
    180     -14.9511      2.00000
    181     -14.9465      2.00000
    182     -14.9350      2.00000
    183     -14.9299      2.00000
    184     -14.9281      2.00000
    185     -14.8917      2.00000
    186     -14.8537      2.00000
    187     -14.8501      2.00000
    188     -14.8386      2.00000
    189     -14.8340      2.00000
    190     -14.8326      2.00000
    191     -14.8115      2.00000
    192     -14.7583      2.00000
    193     -14.7538      2.00000
    194     -14.7429      2.00000
    195     -14.7383      2.00000
    196     -14.5676      2.00000
    197     -14.5394      2.00000
    198     -14.4500      2.00000
    199      -6.4980      2.00000
    200      -5.5336      2.00000
    201      -5.2800      2.00000
    202      -5.2261      2.00000
    203      -5.1549      2.00000
    204      -5.1216      2.00000
    205      -4.9767      2.00000
    206      -4.9505      2.00000
    207      -4.9398      2.00000
    208      -4.9243      2.00000
    209      -4.9097      2.00000
    210      -4.8148      2.00000
    211      -4.7362      2.00000
    212      -4.7292      2.00000
    213      -4.6813      2.00000
    214      -4.6714      2.00000
    215      -4.6434      2.00000
    216      -4.5884      2.00000
    217      -4.5871      2.00000
    218      -3.6068      2.00000
    219      -3.3843      2.00000
    220      -3.3278      2.00000
    221      -3.2337      2.00000
    222      -3.1880      2.00000
    223      -3.0927      2.00000
    224      -3.0808      2.00000
    225      -3.0676      2.00000
    226      -3.0431      2.00000
    227      -3.0214      2.00000
    228      -3.0187      2.00000
    229      -2.9815      2.00000
    230      -2.9305      2.00000
    231      -2.9171      2.00000
    232      -2.8906      2.00000
    233      -2.8821      2.00000
    234      -2.8437      2.00000
    235      -2.8343      2.00000
    236      -2.8294      2.00000
    237      -2.8189      2.00000
    238      -2.8140      2.00000
    239      -2.7878      2.00000
    240      -2.7718      2.00000
    241      -2.7554      2.00000
    242      -2.7445      2.00000
    243      -2.7271      2.00000
    244      -2.7118      2.00000
    245      -2.6621      2.00000
    246      -2.6608      2.00000
    247      -2.6393      2.00000
    248      -2.6340      2.00000
    249      -2.6210      2.00000
    250      -2.6126      2.00000
    251      -2.6004      2.00000
    252      -2.5577      2.00000
    253      -2.5483      2.00000
    254      -2.5291      2.00000
    255      -2.5226      2.00000
    256      -2.5221      2.00000
    257      -2.4721      2.00000
    258      -2.4598      2.00000
    259      -2.4419      2.00000
    260      -2.4368      2.00000
    261      -2.3621      2.00000
    262      -2.3541      2.00000
    263      -2.3498      2.00000
    264      -2.3427      2.00000
    265      -2.3328      2.00000
    266      -2.3203      2.00000
    267      -2.2956      2.00000
    268      -2.2925      2.00000
    269      -2.2909      2.00000
    270      -2.2119      2.00000
    271      -2.1948      2.00000
    272      -2.1900      2.00000
    273      -2.1663      2.00000
    274      -2.1645      2.00000
    275      -2.0878      2.00000
    276      -1.9353      2.00000
    277      -1.6302      2.00000
    278      -1.4722      2.00000
    279      -1.3549      2.00000
    280      -1.2822      2.00000
    281      -1.1361      2.00000
    282      -1.0688      2.00000
    283      -1.0415      2.00000
    284      -0.9993      2.00000
    285      -0.9444      2.00000
    286      -0.8971      2.00000
    287      -0.8933      2.00000
    288      -0.8638      2.00000
    289      -0.8405      2.00000
    290      -0.8249      2.00000
    291      -0.7935      2.00000
    292      -0.7491      2.00000
    293      -0.7265      2.00000
    294      -0.7121      2.00000
    295      -0.6988      2.00000
    296      -0.6754      2.00000
    297      -0.6332      2.00000
    298      -0.6205      2.00000
    299      -0.6063      2.00000
    300      -0.5992      2.00000
    301      -0.5803      2.00000
    302      -0.5742      2.00000
    303      -0.5385      2.00000
    304      -0.5226      2.00000
    305      -0.5176      2.00000
    306      -0.5144      2.00000
    307      -0.4556      2.00000
    308      -0.4412      2.00000
    309      -0.4283      2.00000
    310      -0.4172      2.00000
    311      -0.4080      2.00000
    312      -0.4019      2.00000
    313      -0.3951      2.00000
    314      -0.3849      2.00000
    315      -0.3771      2.00000
    316      -0.3555      2.00000
    317      -0.3078      2.00000
    318      -0.2922      2.00000
    319      -0.2798      2.00000
    320      -0.2759      2.00000
    321      -0.2504      2.00000
    322      -0.2455      2.00000
    323      -0.2380      2.00000
    324      -0.2339      2.00000
    325      -0.1810      2.00000
    326      -0.1784      2.00000
    327      -0.1678      2.00000
    328      -0.1282      2.00000
    329      -0.1155      2.00000
    330      -0.1108      2.00000
    331      -0.1030      2.00000
    332      -0.0991      2.00000
    333      -0.0885      2.00000
    334      -0.0829      2.00000
    335      -0.0339      2.00000
    336      -0.0130      2.00000
    337      -0.0010      2.00000
    338       0.0098      2.00000
    339       0.0920      2.00000
    340       0.1067      2.00000
    341       0.1107      2.00000
    342       0.1235      2.00000
    343       0.1417      2.00000
    344       0.1574      2.00000
    345       0.1963      2.00000
    346       0.2018      2.00000
    347       0.2179      2.00000
    348       0.2242      2.00000
    349       0.2513      2.00000
    350       0.2582      2.00000
    351       0.2670      2.00000
    352       0.2900      2.00000
    353       0.3026      2.00000
    354       0.3170      2.00000
    355       0.3687      2.00000
    356       0.3750      2.00000
    357       0.3985      2.00000
    358       0.4026      2.00000
    359       0.4147      2.00000
    360       0.4303      2.00000
    361       0.4437      2.00000
    362       0.4470      2.00000
    363       0.5164      2.00000
    364       0.5175      2.00000
    365       0.5706      2.00000
    366       0.6488      2.00000
    367       0.6496      2.00000
    368       0.7272      2.00000
    369       0.7770      2.00000
    370       0.8192      2.00000
    371       0.8514      2.00000
    372       0.8799      2.00000
    373       0.8913      2.00000
    374       0.9158      2.00000
    375       0.9514      2.00000
    376       0.9767      2.00000
    377       0.9900      2.00000
    378       1.0121      2.00000
    379       1.0353      2.00000
    380       1.0712      2.00000
    381       1.1000      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1450      2.00000
    385       1.1591      2.00000
    386       1.1631      2.00000
    387       1.2145      2.00000
    388       1.2236      2.00000
    389       1.2353      2.00000
    390       1.2447      2.00000
    391       1.2595      2.00000
    392       1.2696      2.00000
    393       1.2769      2.00000
    394       1.2832      2.00000
    395       1.3285      2.00000
    396       1.3386      2.00000
    397       1.3808      2.00000
    398       1.3935      2.00000
    399       1.4226      2.00000
    400       1.4375      2.00000
    401       1.4446      2.00000
    402       1.4574      2.00000
    403       1.4646      2.00000
    404       1.4708      2.00000
    405       1.4798      2.00000
    406       1.4984      2.00000
    407       1.5037      2.00000
    408       1.5392      2.00000
    409       1.5552      2.00000
    410       1.5589      2.00000
    411       1.5776      2.00000
    412       1.5834      2.00000
    413       1.6004      2.00000
    414       1.6094      2.00000
    415       1.6495      2.00000
    416       1.6505      2.00000
    417       1.6634      2.00000
    418       1.6880      2.00000
    419       1.7144      2.00000
    420       1.7438      2.00000
    421       1.7505      2.00000
    422       1.7832      2.00000
    423       1.8059      2.00000
    424       1.8129      2.00000
    425       1.8333      2.00000
    426       1.8788      2.00000
    427       1.9102      2.00000
    428       1.9147      2.00000
    429       1.9235      2.00000
    430       1.9905      2.00000
    431       1.9920      2.00000
    432       2.0116      2.00000
    433       6.8229      0.00000
    434       7.6201      0.00000
    435       7.7402      0.00000
    436       8.0460      0.00000
    437       8.1407      0.00000
    438       8.1847      0.00000
    439       8.2181      0.00000
    440       8.4010      0.00000
    441       8.4596      0.00000
    442       8.5059      0.00000
    443       8.5324      0.00000
    444       8.5547      0.00000
    445       8.5666      0.00000
    446       8.5728      0.00000
    447       8.6088      0.00000
    448       8.6695      0.00000
    449       8.6796      0.00000
    450       8.7114      0.00000
    451       8.7150      0.00000
    452       8.7453      0.00000
    453       8.7652      0.00000
    454       8.7752      0.00000
    455       8.8411      0.00000
    456       8.8477      0.00000
    457       8.8549      0.00000
    458       8.8674      0.00000
    459       8.9043      0.00000
    460       8.9332      0.00000
    461       8.9387      0.00000
    462       8.9535      0.00000
    463       8.9568      0.00000
    464       8.9799      0.00000
    465       8.9846      0.00000
    466       8.9993      0.00000
    467       9.0411      0.00000
    468       9.0719      0.00000
    469       9.1159      0.00000
    470       9.1243      0.00000
    471       9.1438      0.00000
    472       9.1706      0.00000
    473       9.1819      0.00000
    474       9.2054      0.00000
    475       9.2196      0.00000
    476       9.2321      0.00000
    477       9.2659      0.00000
    478       9.2756      0.00000
    479       9.2881      0.00000
    480       9.3050      0.00000
    481       9.3144      0.00000
    482       9.3189      0.00000
    483       9.3351      0.00000
    484       9.3465      0.00000
    485       9.3676      0.00000
    486       9.3867      0.00000
    487       9.4024      0.00000
    488       9.4288      0.00000
    489       9.4437      0.00000
    490       9.4522      0.00000
    491       9.4640      0.00000
    492       9.4772      0.00000
    493       9.4938      0.00000
    494       9.4992      0.00000
    495       9.5128      0.00000
    496       9.5246      0.00000
    497       9.5362      0.00000
    498       9.5516      0.00000
    499       9.5828      0.00000
    500       9.5925      0.00000
    501       9.6010      0.00000
    502       9.6234      0.00000
    503       9.6286      0.00000
    504       9.6493      0.00000
    505       9.6620      0.00000
    506       9.6776      0.00000
    507       9.6781      0.00000
    508       9.6933      0.00000
    509       9.7096      0.00000
    510       9.7285      0.00000
    511       9.7345      0.00000
    512       9.7490      0.00000
    513       9.7638      0.00000
    514       9.7818      0.00000
    515       9.8002      0.00000
    516       9.8093      0.00000
    517       9.8142      0.00000
    518       9.8380      0.00000
    519       9.8577      0.00000
    520       9.8619      0.00000
    521       9.8748      0.00000
    522       9.8908      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2842      2.00000
      3     -36.2245      2.00000
      4     -36.1745      2.00000
      5     -36.1574      2.00000
      6     -36.1342      2.00000
      7     -36.1063      2.00000
      8     -35.9559      2.00000
      9     -35.8981      2.00000
     10     -35.8809      2.00000
     11     -35.8547      2.00000
     12     -35.8133      2.00000
     13     -35.7730      2.00000
     14     -35.7566      2.00000
     15     -35.7455      2.00000
     16     -35.7324      2.00000
     17     -35.7266      2.00000
     18     -35.7150      2.00000
     19     -35.6933      2.00000
     20     -35.6852      2.00000
     21     -35.6585      2.00000
     22     -35.5388      2.00000
     23     -35.5348      2.00000
     24     -35.5289      2.00000
     25     -35.5198      2.00000
     26     -35.4979      2.00000
     27     -35.4961      2.00000
     28     -35.4325      2.00000
     29     -35.4303      2.00000
     30     -35.4248      2.00000
     31     -18.8412      2.00000
     32     -18.6926      2.00000
     33     -18.5522      2.00000
     34     -18.3793      2.00000
     35     -18.3723      2.00000
     36     -18.3283      2.00000
     37     -18.3159      2.00000
     38     -18.2520      2.00000
     39     -18.2422      2.00000
     40     -18.1957      2.00000
     41     -18.1125      2.00000
     42     -18.1030      2.00000
     43     -18.0489      2.00000
     44     -18.0339      2.00000
     45     -18.0095      2.00000
     46     -17.9938      2.00000
     47     -17.9793      2.00000
     48     -17.9100      2.00000
     49     -17.8525      2.00000
     50     -17.6735      2.00000
     51     -17.6468      2.00000
     52     -17.5393      2.00000
     53     -17.5258      2.00000
     54     -17.5081      2.00000
     55     -17.4768      2.00000
     56     -17.4536      2.00000
     57     -17.3909      2.00000
     58     -17.3765      2.00000
     59     -17.3411      2.00000
     60     -17.3315      2.00000
     61     -17.3184      2.00000
     62     -17.3064      2.00000
     63     -17.2873      2.00000
     64     -17.2347      2.00000
     65     -17.2170      2.00000
     66     -17.2085      2.00000
     67     -17.2030      2.00000
     68     -17.1905      2.00000
     69     -17.1800      2.00000
     70     -17.1648      2.00000
     71     -17.1572      2.00000
     72     -17.1467      2.00000
     73     -17.1229      2.00000
     74     -17.1118      2.00000
     75     -17.0815      2.00000
     76     -17.0705      2.00000
     77     -17.0621      2.00000
     78     -17.0413      2.00000
     79     -17.0373      2.00000
     80     -17.0241      2.00000
     81     -17.0179      2.00000
     82     -17.0092      2.00000
     83     -16.9978      2.00000
     84     -16.9896      2.00000
     85     -16.9802      2.00000
     86     -16.9655      2.00000
     87     -16.9625      2.00000
     88     -16.9545      2.00000
     89     -16.9431      2.00000
     90     -16.9281      2.00000
     91     -16.9183      2.00000
     92     -16.9142      2.00000
     93     -16.8973      2.00000
     94     -16.8939      2.00000
     95     -16.8833      2.00000
     96     -16.8605      2.00000
     97     -16.8537      2.00000
     98     -16.8471      2.00000
     99     -16.8411      2.00000
    100     -16.8241      2.00000
    101     -16.8189      2.00000
    102     -16.8079      2.00000
    103     -16.8065      2.00000
    104     -16.7917      2.00000
    105     -16.7818      2.00000
    106     -16.7717      2.00000
    107     -16.7605      2.00000
    108     -16.7572      2.00000
    109     -16.7467      2.00000
    110     -16.7418      2.00000
    111     -16.7298      2.00000
    112     -16.7111      2.00000
    113     -16.7064      2.00000
    114     -16.7022      2.00000
    115     -16.6909      2.00000
    116     -16.6902      2.00000
    117     -16.6727      2.00000
    118     -16.6692      2.00000
    119     -16.6489      2.00000
    120     -16.6324      2.00000
    121     -16.6250      2.00000
    122     -16.6193      2.00000
    123     -16.5985      2.00000
    124     -16.5879      2.00000
    125     -16.5800      2.00000
    126     -16.5721      2.00000
    127     -16.5673      2.00000
    128     -16.5535      2.00000
    129     -16.5470      2.00000
    130     -16.5371      2.00000
    131     -16.5289      2.00000
    132     -16.4808      2.00000
    133     -16.4655      2.00000
    134     -16.4346      2.00000
    135     -16.4265      2.00000
    136     -16.4024      2.00000
    137     -16.3950      2.00000
    138     -16.3626      2.00000
    139     -16.3358      2.00000
    140     -15.8574      2.00000
    141     -15.7676      2.00000
    142     -15.7462      2.00000
    143     -15.6660      2.00000
    144     -15.5772      2.00000
    145     -15.5452      2.00000
    146     -15.5195      2.00000
    147     -15.4972      2.00000
    148     -15.4551      2.00000
    149     -15.4063      2.00000
    150     -15.3862      2.00000
    151     -15.3756      2.00000
    152     -15.3639      2.00000
    153     -15.3577      2.00000
    154     -15.3401      2.00000
    155     -15.3003      2.00000
    156     -15.2885      2.00000
    157     -15.2765      2.00000
    158     -15.2445      2.00000
    159     -15.2152      2.00000
    160     -15.2077      2.00000
    161     -15.2016      2.00000
    162     -15.1961      2.00000
    163     -15.1891      2.00000
    164     -15.1798      2.00000
    165     -15.1731      2.00000
    166     -15.1664      2.00000
    167     -15.1489      2.00000
    168     -15.1380      2.00000
    169     -15.1087      2.00000
    170     -15.0943      2.00000
    171     -15.0768      2.00000
    172     -15.0679      2.00000
    173     -15.0488      2.00000
    174     -15.0400      2.00000
    175     -15.0315      2.00000
    176     -15.0082      2.00000
    177     -14.9973      2.00000
    178     -14.9856      2.00000
    179     -14.9775      2.00000
    180     -14.9549      2.00000
    181     -14.9339      2.00000
    182     -14.9211      2.00000
    183     -14.9116      2.00000
    184     -14.8949      2.00000
    185     -14.8818      2.00000
    186     -14.8675      2.00000
    187     -14.8554      2.00000
    188     -14.8461      2.00000
    189     -14.8249      2.00000
    190     -14.8200      2.00000
    191     -14.7911      2.00000
    192     -14.7669      2.00000
    193     -14.7534      2.00000
    194     -14.7330      2.00000
    195     -14.7212      2.00000
    196     -14.5554      2.00000
    197     -14.5297      2.00000
    198     -14.4531      2.00000
    199      -6.5053      2.00000
    200      -5.4298      2.00000
    201      -5.3387      2.00000
    202      -5.2467      2.00000
    203      -5.0852      2.00000
    204      -5.0769      2.00000
    205      -4.9946      2.00000
    206      -4.9771      2.00000
    207      -4.9507      2.00000
    208      -4.9288      2.00000
    209      -4.8829      2.00000
    210      -4.8025      2.00000
    211      -4.7885      2.00000
    212      -4.7453      2.00000
    213      -4.6987      2.00000
    214      -4.6778      2.00000
    215      -4.6645      2.00000
    216      -4.6021      2.00000
    217      -4.5341      2.00000
    218      -3.7329      2.00000
    219      -3.4733      2.00000
    220      -3.3804      2.00000
    221      -3.2596      2.00000
    222      -3.2055      2.00000
    223      -3.1509      2.00000
    224      -3.1318      2.00000
    225      -3.1073      2.00000
    226      -3.0918      2.00000
    227      -3.0585      2.00000
    228      -3.0144      2.00000
    229      -2.9993      2.00000
    230      -2.9594      2.00000
    231      -2.9569      2.00000
    232      -2.9437      2.00000
    233      -2.9351      2.00000
    234      -2.9016      2.00000
    235      -2.8539      2.00000
    236      -2.8369      2.00000
    237      -2.7940      2.00000
    238      -2.7726      2.00000
    239      -2.7693      2.00000
    240      -2.7391      2.00000
    241      -2.7292      2.00000
    242      -2.7210      2.00000
    243      -2.7081      2.00000
    244      -2.6986      2.00000
    245      -2.6897      2.00000
    246      -2.6699      2.00000
    247      -2.6480      2.00000
    248      -2.6336      2.00000
    249      -2.6202      2.00000
    250      -2.5918      2.00000
    251      -2.5833      2.00000
    252      -2.5798      2.00000
    253      -2.5659      2.00000
    254      -2.5317      2.00000
    255      -2.5116      2.00000
    256      -2.4879      2.00000
    257      -2.4806      2.00000
    258      -2.4432      2.00000
    259      -2.4160      2.00000
    260      -2.3934      2.00000
    261      -2.3862      2.00000
    262      -2.3724      2.00000
    263      -2.3429      2.00000
    264      -2.3338      2.00000
    265      -2.2905      2.00000
    266      -2.2805      2.00000
    267      -2.2535      2.00000
    268      -2.2177      2.00000
    269      -2.2015      2.00000
    270      -2.1895      2.00000
    271      -2.1751      2.00000
    272      -2.1475      2.00000
    273      -2.1196      2.00000
    274      -2.0815      2.00000
    275      -2.0231      2.00000
    276      -1.9372      2.00000
    277      -1.6228      2.00000
    278      -1.5062      2.00000
    279      -1.2201      2.00000
    280      -1.1418      2.00000
    281      -1.0888      2.00000
    282      -1.0447      2.00000
    283      -1.0047      2.00000
    284      -0.9914      2.00000
    285      -0.9602      2.00000
    286      -0.8669      2.00000
    287      -0.8511      2.00000
    288      -0.8397      2.00000
    289      -0.8078      2.00000
    290      -0.7821      2.00000
    291      -0.7707      2.00000
    292      -0.7409      2.00000
    293      -0.7325      2.00000
    294      -0.7188      2.00000
    295      -0.6924      2.00000
    296      -0.6828      2.00000
    297      -0.6734      2.00000
    298      -0.6395      2.00000
    299      -0.6206      2.00000
    300      -0.6076      2.00000
    301      -0.5870      2.00000
    302      -0.5579      2.00000
    303      -0.5520      2.00000
    304      -0.5458      2.00000
    305      -0.5306      2.00000
    306      -0.4906      2.00000
    307      -0.4632      2.00000
    308      -0.4605      2.00000
    309      -0.4447      2.00000
    310      -0.4257      2.00000
    311      -0.4034      2.00000
    312      -0.3790      2.00000
    313      -0.3685      2.00000
    314      -0.3646      2.00000
    315      -0.3454      2.00000
    316      -0.3342      2.00000
    317      -0.3052      2.00000
    318      -0.3020      2.00000
    319      -0.2900      2.00000
    320      -0.2827      2.00000
    321      -0.2614      2.00000
    322      -0.2351      2.00000
    323      -0.2301      2.00000
    324      -0.2240      2.00000
    325      -0.2184      2.00000
    326      -0.1956      2.00000
    327      -0.1802      2.00000
    328      -0.1646      2.00000
    329      -0.1561      2.00000
    330      -0.1348      2.00000
    331      -0.1184      2.00000
    332      -0.1178      2.00000
    333      -0.0837      2.00000
    334      -0.0739      2.00000
    335      -0.0516      2.00000
    336      -0.0226      2.00000
    337       0.0027      2.00000
    338       0.0108      2.00000
    339       0.0306      2.00000
    340       0.0426      2.00000
    341       0.0626      2.00000
    342       0.0778      2.00000
    343       0.0862      2.00000
    344       0.1199      2.00000
    345       0.1512      2.00000
    346       0.1751      2.00000
    347       0.2053      2.00000
    348       0.2149      2.00000
    349       0.2289      2.00000
    350       0.2347      2.00000
    351       0.2593      2.00000
    352       0.2795      2.00000
    353       0.3051      2.00000
    354       0.3315      2.00000
    355       0.3459      2.00000
    356       0.3790      2.00000
    357       0.4115      2.00000
    358       0.4219      2.00000
    359       0.4621      2.00000
    360       0.4753      2.00000
    361       0.4890      2.00000
    362       0.5317      2.00000
    363       0.5474      2.00000
    364       0.5587      2.00000
    365       0.6528      2.00000
    366       0.6753      2.00000
    367       0.6825      2.00000
    368       0.7032      2.00000
    369       0.7206      2.00000
    370       0.7539      2.00000
    371       0.8306      2.00000
    372       0.8579      2.00000
    373       0.9094      2.00000
    374       0.9235      2.00000
    375       0.9746      2.00000
    376       1.0070      2.00000
    377       1.0214      2.00000
    378       1.0475      2.00000
    379       1.0573      2.00000
    380       1.0906      2.00000
    381       1.1051      2.00000
    382       1.1162      2.00000
    383       1.1592      2.00000
    384       1.1639      2.00000
    385       1.1924      2.00000
    386       1.2006      2.00000
    387       1.2215      2.00000
    388       1.2393      2.00000
    389       1.2530      2.00000
    390       1.2647      2.00000
    391       1.2733      2.00000
    392       1.2871      2.00000
    393       1.2893      2.00000
    394       1.3209      2.00000
    395       1.3375      2.00000
    396       1.3479      2.00000
    397       1.3678      2.00000
    398       1.3786      2.00000
    399       1.3999      2.00000
    400       1.4023      2.00000
    401       1.4162      2.00000
    402       1.4339      2.00000
    403       1.4444      2.00000
    404       1.4709      2.00000
    405       1.4725      2.00000
    406       1.4827      2.00000
    407       1.4978      2.00000
    408       1.5102      2.00000
    409       1.5142      2.00000
    410       1.5450      2.00000
    411       1.5521      2.00000
    412       1.5700      2.00000
    413       1.6000      2.00000
    414       1.6112      2.00000
    415       1.6146      2.00000
    416       1.6265      2.00000
    417       1.6477      2.00000
    418       1.6518      2.00000
    419       1.6959      2.00000
    420       1.6984      2.00000
    421       1.7152      2.00000
    422       1.7453      2.00000
    423       1.7666      2.00000
    424       1.7853      2.00000
    425       1.7992      2.00000
    426       1.8214      2.00000
    427       1.8322      2.00000
    428       1.8775      2.00000
    429       1.9335      2.00000
    430       1.9668      2.00000
    431       1.9915      2.00000
    432       2.0461      2.00000
    433       7.2502      0.00000
    434       7.9412      0.00000
    435       8.0063      0.00000
    436       8.0739      0.00000
    437       8.0796      0.00000
    438       8.1600      0.00000
    439       8.2321      0.00000
    440       8.3547      0.00000
    441       8.4028      0.00000
    442       8.4416      0.00000
    443       8.4707      0.00000
    444       8.5177      0.00000
    445       8.5710      0.00000
    446       8.5967      0.00000
    447       8.6141      0.00000
    448       8.6277      0.00000
    449       8.6592      0.00000
    450       8.6724      0.00000
    451       8.7155      0.00000
    452       8.7426      0.00000
    453       8.7711      0.00000
    454       8.7995      0.00000
    455       8.8198      0.00000
    456       8.8277      0.00000
    457       8.8643      0.00000
    458       8.8861      0.00000
    459       8.9091      0.00000
    460       8.9105      0.00000
    461       8.9498      0.00000
    462       8.9839      0.00000
    463       8.9988      0.00000
    464       9.0053      0.00000
    465       9.0290      0.00000
    466       9.0437      0.00000
    467       9.0740      0.00000
    468       9.0919      0.00000
    469       9.1061      0.00000
    470       9.1230      0.00000
    471       9.1474      0.00000
    472       9.1627      0.00000
    473       9.1808      0.00000
    474       9.2038      0.00000
    475       9.2150      0.00000
    476       9.2273      0.00000
    477       9.2342      0.00000
    478       9.2578      0.00000
    479       9.2607      0.00000
    480       9.2711      0.00000
    481       9.3025      0.00000
    482       9.3143      0.00000
    483       9.3286      0.00000
    484       9.3387      0.00000
    485       9.3636      0.00000
    486       9.3762      0.00000
    487       9.3957      0.00000
    488       9.4039      0.00000
    489       9.4136      0.00000
    490       9.4175      0.00000
    491       9.4372      0.00000
    492       9.4423      0.00000
    493       9.4634      0.00000
    494       9.4742      0.00000
    495       9.5029      0.00000
    496       9.5116      0.00000
    497       9.5276      0.00000
    498       9.5382      0.00000
    499       9.5520      0.00000
    500       9.5694      0.00000
    501       9.5764      0.00000
    502       9.6004      0.00000
    503       9.6056      0.00000
    504       9.6165      0.00000
    505       9.6229      0.00000
    506       9.6372      0.00000
    507       9.6438      0.00000
    508       9.6605      0.00000
    509       9.6760      0.00000
    510       9.6869      0.00000
    511       9.7032      0.00000
    512       9.7095      0.00000
    513       9.7124      0.00000
    514       9.7344      0.00000
    515       9.7681      0.00000
    516       9.7855      0.00000
    517       9.8062      0.00000
    518       9.8180      0.00000
    519       9.8391      0.00000
    520       9.8525      0.00000
    521       9.8539      0.00000
    522       9.8832      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2842      2.00000
      3     -36.2245      2.00000
      4     -36.1745      2.00000
      5     -36.1574      2.00000
      6     -36.1342      2.00000
      7     -36.1063      2.00000
      8     -35.9559      2.00000
      9     -35.8981      2.00000
     10     -35.8809      2.00000
     11     -35.8547      2.00000
     12     -35.8133      2.00000
     13     -35.7730      2.00000
     14     -35.7566      2.00000
     15     -35.7455      2.00000
     16     -35.7324      2.00000
     17     -35.7266      2.00000
     18     -35.7150      2.00000
     19     -35.6933      2.00000
     20     -35.6852      2.00000
     21     -35.6585      2.00000
     22     -35.5388      2.00000
     23     -35.5348      2.00000
     24     -35.5289      2.00000
     25     -35.5198      2.00000
     26     -35.4979      2.00000
     27     -35.4961      2.00000
     28     -35.4325      2.00000
     29     -35.4303      2.00000
     30     -35.4248      2.00000
     31     -18.8467      2.00000
     32     -18.6527      2.00000
     33     -18.5953      2.00000
     34     -18.3760      2.00000
     35     -18.3707      2.00000
     36     -18.3285      2.00000
     37     -18.3100      2.00000
     38     -18.2624      2.00000
     39     -18.2268      2.00000
     40     -18.2071      2.00000
     41     -18.1180      2.00000
     42     -18.1022      2.00000
     43     -18.0413      2.00000
     44     -18.0281      2.00000
     45     -18.0153      2.00000
     46     -17.9929      2.00000
     47     -17.9832      2.00000
     48     -17.9165      2.00000
     49     -17.8494      2.00000
     50     -17.6542      2.00000
     51     -17.6277      2.00000
     52     -17.5746      2.00000
     53     -17.5254      2.00000
     54     -17.4862      2.00000
     55     -17.4649      2.00000
     56     -17.4367      2.00000
     57     -17.4230      2.00000
     58     -17.3939      2.00000
     59     -17.3599      2.00000
     60     -17.3348      2.00000
     61     -17.3173      2.00000
     62     -17.2999      2.00000
     63     -17.2689      2.00000
     64     -17.2256      2.00000
     65     -17.2218      2.00000
     66     -17.2153      2.00000
     67     -17.2116      2.00000
     68     -17.1944      2.00000
     69     -17.1849      2.00000
     70     -17.1702      2.00000
     71     -17.1650      2.00000
     72     -17.1324      2.00000
     73     -17.1197      2.00000
     74     -17.1025      2.00000
     75     -17.0799      2.00000
     76     -17.0676      2.00000
     77     -17.0566      2.00000
     78     -17.0435      2.00000
     79     -17.0338      2.00000
     80     -17.0269      2.00000
     81     -17.0131      2.00000
     82     -17.0089      2.00000
     83     -17.0001      2.00000
     84     -16.9871      2.00000
     85     -16.9753      2.00000
     86     -16.9687      2.00000
     87     -16.9643      2.00000
     88     -16.9607      2.00000
     89     -16.9515      2.00000
     90     -16.9374      2.00000
     91     -16.9191      2.00000
     92     -16.9128      2.00000
     93     -16.8915      2.00000
     94     -16.8863      2.00000
     95     -16.8766      2.00000
     96     -16.8652      2.00000
     97     -16.8537      2.00000
     98     -16.8433      2.00000
     99     -16.8421      2.00000
    100     -16.8253      2.00000
    101     -16.8210      2.00000
    102     -16.8124      2.00000
    103     -16.7915      2.00000
    104     -16.7886      2.00000
    105     -16.7862      2.00000
    106     -16.7765      2.00000
    107     -16.7673      2.00000
    108     -16.7554      2.00000
    109     -16.7483      2.00000
    110     -16.7389      2.00000
    111     -16.7346      2.00000
    112     -16.7219      2.00000
    113     -16.7089      2.00000
    114     -16.6964      2.00000
    115     -16.6941      2.00000
    116     -16.6877      2.00000
    117     -16.6788      2.00000
    118     -16.6604      2.00000
    119     -16.6452      2.00000
    120     -16.6350      2.00000
    121     -16.6253      2.00000
    122     -16.6143      2.00000
    123     -16.5940      2.00000
    124     -16.5923      2.00000
    125     -16.5765      2.00000
    126     -16.5681      2.00000
    127     -16.5647      2.00000
    128     -16.5521      2.00000
    129     -16.5461      2.00000
    130     -16.5377      2.00000
    131     -16.5274      2.00000
    132     -16.4889      2.00000
    133     -16.4651      2.00000
    134     -16.4348      2.00000
    135     -16.4292      2.00000
    136     -16.3992      2.00000
    137     -16.3952      2.00000
    138     -16.3627      2.00000
    139     -16.3349      2.00000
    140     -15.8522      2.00000
    141     -15.7568      2.00000
    142     -15.7314      2.00000
    143     -15.6842      2.00000
    144     -15.5913      2.00000
    145     -15.5542      2.00000
    146     -15.5316      2.00000
    147     -15.4981      2.00000
    148     -15.4345      2.00000
    149     -15.4070      2.00000
    150     -15.3931      2.00000
    151     -15.3812      2.00000
    152     -15.3749      2.00000
    153     -15.3460      2.00000
    154     -15.3267      2.00000
    155     -15.3159      2.00000
    156     -15.2870      2.00000
    157     -15.2660      2.00000
    158     -15.2395      2.00000
    159     -15.2214      2.00000
    160     -15.2151      2.00000
    161     -15.1972      2.00000
    162     -15.1947      2.00000
    163     -15.1832      2.00000
    164     -15.1782      2.00000
    165     -15.1730      2.00000
    166     -15.1623      2.00000
    167     -15.1582      2.00000
    168     -15.1361      2.00000
    169     -15.1097      2.00000
    170     -15.0966      2.00000
    171     -15.0770      2.00000
    172     -15.0673      2.00000
    173     -15.0472      2.00000
    174     -15.0404      2.00000
    175     -15.0259      2.00000
    176     -15.0039      2.00000
    177     -14.9982      2.00000
    178     -14.9899      2.00000
    179     -14.9744      2.00000
    180     -14.9580      2.00000
    181     -14.9341      2.00000
    182     -14.9227      2.00000
    183     -14.9100      2.00000
    184     -14.8930      2.00000
    185     -14.8883      2.00000
    186     -14.8667      2.00000
    187     -14.8546      2.00000
    188     -14.8401      2.00000
    189     -14.8294      2.00000
    190     -14.8208      2.00000
    191     -14.7889      2.00000
    192     -14.7638      2.00000
    193     -14.7571      2.00000
    194     -14.7328      2.00000
    195     -14.7218      2.00000
    196     -14.5558      2.00000
    197     -14.5294      2.00000
    198     -14.4531      2.00000
    199      -6.5033      2.00000
    200      -5.4246      2.00000
    201      -5.3104      2.00000
    202      -5.2949      2.00000
    203      -5.0874      2.00000
    204      -5.0729      2.00000
    205      -4.9872      2.00000
    206      -4.9610      2.00000
    207      -4.9554      2.00000
    208      -4.9336      2.00000
    209      -4.8805      2.00000
    210      -4.7990      2.00000
    211      -4.7894      2.00000
    212      -4.7490      2.00000
    213      -4.7023      2.00000
    214      -4.6743      2.00000
    215      -4.6646      2.00000
    216      -4.6031      2.00000
    217      -4.5348      2.00000
    218      -3.6739      2.00000
    219      -3.4906      2.00000
    220      -3.3995      2.00000
    221      -3.2737      2.00000
    222      -3.2471      2.00000
    223      -3.1920      2.00000
    224      -3.1389      2.00000
    225      -3.0891      2.00000
    226      -3.0693      2.00000
    227      -3.0458      2.00000
    228      -3.0064      2.00000
    229      -2.9831      2.00000
    230      -2.9741      2.00000
    231      -2.9635      2.00000
    232      -2.9568      2.00000
    233      -2.9167      2.00000
    234      -2.9044      2.00000
    235      -2.8605      2.00000
    236      -2.8265      2.00000
    237      -2.8004      2.00000
    238      -2.7917      2.00000
    239      -2.7668      2.00000
    240      -2.7348      2.00000
    241      -2.7269      2.00000
    242      -2.7202      2.00000
    243      -2.7124      2.00000
    244      -2.7001      2.00000
    245      -2.6909      2.00000
    246      -2.6844      2.00000
    247      -2.6489      2.00000
    248      -2.6269      2.00000
    249      -2.6177      2.00000
    250      -2.5885      2.00000
    251      -2.5776      2.00000
    252      -2.5657      2.00000
    253      -2.5537      2.00000
    254      -2.5369      2.00000
    255      -2.5114      2.00000
    256      -2.4933      2.00000
    257      -2.4748      2.00000
    258      -2.4437      2.00000
    259      -2.4179      2.00000
    260      -2.3865      2.00000
    261      -2.3835      2.00000
    262      -2.3719      2.00000
    263      -2.3412      2.00000
    264      -2.3283      2.00000
    265      -2.3065      2.00000
    266      -2.2819      2.00000
    267      -2.2491      2.00000
    268      -2.2171      2.00000
    269      -2.1994      2.00000
    270      -2.1825      2.00000
    271      -2.1752      2.00000
    272      -2.1431      2.00000
    273      -2.1218      2.00000
    274      -2.0842      2.00000
    275      -2.0206      2.00000
    276      -1.9388      2.00000
    277      -1.6227      2.00000
    278      -1.4629      2.00000
    279      -1.2227      2.00000
    280      -1.1635      2.00000
    281      -1.0975      2.00000
    282      -1.0709      2.00000
    283      -0.9956      2.00000
    284      -0.9881      2.00000
    285      -0.9554      2.00000
    286      -0.8764      2.00000
    287      -0.8528      2.00000
    288      -0.8416      2.00000
    289      -0.8011      2.00000
    290      -0.7890      2.00000
    291      -0.7663      2.00000
    292      -0.7432      2.00000
    293      -0.7365      2.00000
    294      -0.7251      2.00000
    295      -0.6889      2.00000
    296      -0.6734      2.00000
    297      -0.6575      2.00000
    298      -0.6441      2.00000
    299      -0.6310      2.00000
    300      -0.6206      2.00000
    301      -0.5975      2.00000
    302      -0.5609      2.00000
    303      -0.5487      2.00000
    304      -0.5438      2.00000
    305      -0.5359      2.00000
    306      -0.4926      2.00000
    307      -0.4770      2.00000
    308      -0.4520      2.00000
    309      -0.4492      2.00000
    310      -0.4220      2.00000
    311      -0.3905      2.00000
    312      -0.3872      2.00000
    313      -0.3806      2.00000
    314      -0.3620      2.00000
    315      -0.3383      2.00000
    316      -0.3222      2.00000
    317      -0.3067      2.00000
    318      -0.3001      2.00000
    319      -0.2841      2.00000
    320      -0.2769      2.00000
    321      -0.2671      2.00000
    322      -0.2426      2.00000
    323      -0.2345      2.00000
    324      -0.2253      2.00000
    325      -0.2114      2.00000
    326      -0.2054      2.00000
    327      -0.1791      2.00000
    328      -0.1576      2.00000
    329      -0.1529      2.00000
    330      -0.1406      2.00000
    331      -0.1156      2.00000
    332      -0.1140      2.00000
    333      -0.0826      2.00000
    334      -0.0682      2.00000
    335      -0.0404      2.00000
    336      -0.0148      2.00000
    337      -0.0051      2.00000
    338       0.0141      2.00000
    339       0.0216      2.00000
    340       0.0490      2.00000
    341       0.0648      2.00000
    342       0.0731      2.00000
    343       0.0769      2.00000
    344       0.1377      2.00000
    345       0.1556      2.00000
    346       0.1617      2.00000
    347       0.2025      2.00000
    348       0.2090      2.00000
    349       0.2296      2.00000
    350       0.2445      2.00000
    351       0.2541      2.00000
    352       0.2783      2.00000
    353       0.3076      2.00000
    354       0.3351      2.00000
    355       0.3409      2.00000
    356       0.3851      2.00000
    357       0.4062      2.00000
    358       0.4307      2.00000
    359       0.4492      2.00000
    360       0.4808      2.00000
    361       0.4915      2.00000
    362       0.5184      2.00000
    363       0.5507      2.00000
    364       0.5608      2.00000
    365       0.6507      2.00000
    366       0.6814      2.00000
    367       0.6973      2.00000
    368       0.7104      2.00000
    369       0.7249      2.00000
    370       0.7542      2.00000
    371       0.8372      2.00000
    372       0.8619      2.00000
    373       0.9096      2.00000
    374       0.9480      2.00000
    375       0.9573      2.00000
    376       1.0018      2.00000
    377       1.0112      2.00000
    378       1.0409      2.00000
    379       1.0594      2.00000
    380       1.0925      2.00000
    381       1.1050      2.00000
    382       1.1286      2.00000
    383       1.1460      2.00000
    384       1.1499      2.00000
    385       1.1774      2.00000
    386       1.2141      2.00000
    387       1.2222      2.00000
    388       1.2442      2.00000
    389       1.2482      2.00000
    390       1.2599      2.00000
    391       1.2655      2.00000
    392       1.2886      2.00000
    393       1.3030      2.00000
    394       1.3280      2.00000
    395       1.3343      2.00000
    396       1.3464      2.00000
    397       1.3747      2.00000
    398       1.3802      2.00000
    399       1.3890      2.00000
    400       1.4120      2.00000
    401       1.4172      2.00000
    402       1.4331      2.00000
    403       1.4438      2.00000
    404       1.4543      2.00000
    405       1.4689      2.00000
    406       1.4841      2.00000
    407       1.4943      2.00000
    408       1.5068      2.00000
    409       1.5204      2.00000
    410       1.5342      2.00000
    411       1.5560      2.00000
    412       1.5806      2.00000
    413       1.5906      2.00000
    414       1.6113      2.00000
    415       1.6211      2.00000
    416       1.6269      2.00000
    417       1.6448      2.00000
    418       1.6656      2.00000
    419       1.6873      2.00000
    420       1.7060      2.00000
    421       1.7225      2.00000
    422       1.7470      2.00000
    423       1.7609      2.00000
    424       1.7870      2.00000
    425       1.8035      2.00000
    426       1.8210      2.00000
    427       1.8326      2.00000
    428       1.8773      2.00000
    429       1.9323      2.00000
    430       1.9675      2.00000
    431       1.9905      2.00000
    432       2.0449      2.00000
    433       7.2579      0.00000
    434       7.8721      0.00000
    435       8.0159      0.00000
    436       8.0958      0.00000
    437       8.1013      0.00000
    438       8.1371      0.00000
    439       8.2858      0.00000
    440       8.3788      0.00000
    441       8.3831      0.00000
    442       8.4411      0.00000
    443       8.4670      0.00000
    444       8.5053      0.00000
    445       8.5332      0.00000
    446       8.5806      0.00000
    447       8.6301      0.00000
    448       8.6472      0.00000
    449       8.6768      0.00000
    450       8.7089      0.00000
    451       8.7450      0.00000
    452       8.7478      0.00000
    453       8.7567      0.00000
    454       8.7833      0.00000
    455       8.8211      0.00000
    456       8.8421      0.00000
    457       8.8759      0.00000
    458       8.8925      0.00000
    459       8.9138      0.00000
    460       8.9243      0.00000
    461       8.9397      0.00000
    462       8.9459      0.00000
    463       8.9880      0.00000
    464       9.0085      0.00000
    465       9.0356      0.00000
    466       9.0377      0.00000
    467       9.0622      0.00000
    468       9.0829      0.00000
    469       9.1053      0.00000
    470       9.1198      0.00000
    471       9.1375      0.00000
    472       9.1460      0.00000
    473       9.1664      0.00000
    474       9.1785      0.00000
    475       9.1946      0.00000
    476       9.2183      0.00000
    477       9.2273      0.00000
    478       9.2474      0.00000
    479       9.2722      0.00000
    480       9.2869      0.00000
    481       9.2981      0.00000
    482       9.3086      0.00000
    483       9.3278      0.00000
    484       9.3422      0.00000
    485       9.3627      0.00000
    486       9.3633      0.00000
    487       9.3796      0.00000
    488       9.3822      0.00000
    489       9.4039      0.00000
    490       9.4224      0.00000
    491       9.4390      0.00000
    492       9.4493      0.00000
    493       9.4595      0.00000
    494       9.4940      0.00000
    495       9.5063      0.00000
    496       9.5189      0.00000
    497       9.5288      0.00000
    498       9.5538      0.00000
    499       9.5562      0.00000
    500       9.5619      0.00000
    501       9.5776      0.00000
    502       9.5934      0.00000
    503       9.5965      0.00000
    504       9.6101      0.00000
    505       9.6268      0.00000
    506       9.6343      0.00000
    507       9.6412      0.00000
    508       9.6527      0.00000
    509       9.6727      0.00000
    510       9.6921      0.00000
    511       9.6963      0.00000
    512       9.7170      0.00000
    513       9.7225      0.00000
    514       9.7425      0.00000
    515       9.7561      0.00000
    516       9.7701      0.00000
    517       9.8133      0.00000
    518       9.8273      0.00000
    519       9.8452      0.00000
    520       9.8577      0.00000
    521       9.8612      0.00000
    522       9.8841      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4155      2.00000
      2     -36.2842      2.00000
      3     -36.2245      2.00000
      4     -36.1745      2.00000
      5     -36.1574      2.00000
      6     -36.1342      2.00000
      7     -36.1063      2.00000
      8     -35.9559      2.00000
      9     -35.8981      2.00000
     10     -35.8809      2.00000
     11     -35.8547      2.00000
     12     -35.8133      2.00000
     13     -35.7730      2.00000
     14     -35.7566      2.00000
     15     -35.7455      2.00000
     16     -35.7324      2.00000
     17     -35.7266      2.00000
     18     -35.7150      2.00000
     19     -35.6933      2.00000
     20     -35.6852      2.00000
     21     -35.6585      2.00000
     22     -35.5388      2.00000
     23     -35.5348      2.00000
     24     -35.5289      2.00000
     25     -35.5198      2.00000
     26     -35.4979      2.00000
     27     -35.4961      2.00000
     28     -35.4325      2.00000
     29     -35.4303      2.00000
     30     -35.4248      2.00000
     31     -18.8258      2.00000
     32     -18.6560      2.00000
     33     -18.6112      2.00000
     34     -18.3830      2.00000
     35     -18.3772      2.00000
     36     -18.3367      2.00000
     37     -18.2924      2.00000
     38     -18.2713      2.00000
     39     -18.2364      2.00000
     40     -18.2064      2.00000
     41     -18.1157      2.00000
     42     -18.0997      2.00000
     43     -18.0389      2.00000
     44     -18.0372      2.00000
     45     -18.0178      2.00000
     46     -17.9984      2.00000
     47     -17.9782      2.00000
     48     -17.9087      2.00000
     49     -17.8508      2.00000
     50     -17.6728      2.00000
     51     -17.5777      2.00000
     52     -17.5545      2.00000
     53     -17.5274      2.00000
     54     -17.5171      2.00000
     55     -17.4805      2.00000
     56     -17.4134      2.00000
     57     -17.4003      2.00000
     58     -17.3777      2.00000
     59     -17.3525      2.00000
     60     -17.3366      2.00000
     61     -17.3223      2.00000
     62     -17.3134      2.00000
     63     -17.2890      2.00000
     64     -17.2385      2.00000
     65     -17.2159      2.00000
     66     -17.2141      2.00000
     67     -17.2079      2.00000
     68     -17.1912      2.00000
     69     -17.1768      2.00000
     70     -17.1757      2.00000
     71     -17.1627      2.00000
     72     -17.1385      2.00000
     73     -17.1271      2.00000
     74     -17.1119      2.00000
     75     -17.0866      2.00000
     76     -17.0746      2.00000
     77     -17.0630      2.00000
     78     -17.0415      2.00000
     79     -17.0342      2.00000
     80     -17.0216      2.00000
     81     -17.0149      2.00000
     82     -17.0091      2.00000
     83     -16.9978      2.00000
     84     -16.9821      2.00000
     85     -16.9721      2.00000
     86     -16.9653      2.00000
     87     -16.9546      2.00000
     88     -16.9524      2.00000
     89     -16.9475      2.00000
     90     -16.9307      2.00000
     91     -16.9231      2.00000
     92     -16.9165      2.00000
     93     -16.9013      2.00000
     94     -16.8947      2.00000
     95     -16.8844      2.00000
     96     -16.8653      2.00000
     97     -16.8602      2.00000
     98     -16.8483      2.00000
     99     -16.8351      2.00000
    100     -16.8275      2.00000
    101     -16.8207      2.00000
    102     -16.8043      2.00000
    103     -16.7921      2.00000
    104     -16.7851      2.00000
    105     -16.7790      2.00000
    106     -16.7753      2.00000
    107     -16.7677      2.00000
    108     -16.7637      2.00000
    109     -16.7422      2.00000
    110     -16.7350      2.00000
    111     -16.7279      2.00000
    112     -16.7184      2.00000
    113     -16.7079      2.00000
    114     -16.6981      2.00000
    115     -16.6972      2.00000
    116     -16.6795      2.00000
    117     -16.6751      2.00000
    118     -16.6706      2.00000
    119     -16.6491      2.00000
    120     -16.6398      2.00000
    121     -16.6223      2.00000
    122     -16.6147      2.00000
    123     -16.5963      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5697      2.00000
    127     -16.5644      2.00000
    128     -16.5504      2.00000
    129     -16.5433      2.00000
    130     -16.5402      2.00000
    131     -16.5307      2.00000
    132     -16.4836      2.00000
    133     -16.4662      2.00000
    134     -16.4310      2.00000
    135     -16.4288      2.00000
    136     -16.3985      2.00000
    137     -16.3981      2.00000
    138     -16.3638      2.00000
    139     -16.3343      2.00000
    140     -15.8730      2.00000
    141     -15.7406      2.00000
    142     -15.7273      2.00000
    143     -15.6760      2.00000
    144     -15.5898      2.00000
    145     -15.5551      2.00000
    146     -15.5402      2.00000
    147     -15.4785      2.00000
    148     -15.4528      2.00000
    149     -15.4086      2.00000
    150     -15.4057      2.00000
    151     -15.3714      2.00000
    152     -15.3544      2.00000
    153     -15.3424      2.00000
    154     -15.3321      2.00000
    155     -15.3216      2.00000
    156     -15.2899      2.00000
    157     -15.2739      2.00000
    158     -15.2404      2.00000
    159     -15.2186      2.00000
    160     -15.2072      2.00000
    161     -15.2044      2.00000
    162     -15.1953      2.00000
    163     -15.1900      2.00000
    164     -15.1740      2.00000
    165     -15.1696      2.00000
    166     -15.1676      2.00000
    167     -15.1610      2.00000
    168     -15.1310      2.00000
    169     -15.1091      2.00000
    170     -15.0932      2.00000
    171     -15.0815      2.00000
    172     -15.0695      2.00000
    173     -15.0469      2.00000
    174     -15.0424      2.00000
    175     -15.0244      2.00000
    176     -15.0076      2.00000
    177     -14.9966      2.00000
    178     -14.9832      2.00000
    179     -14.9778      2.00000
    180     -14.9579      2.00000
    181     -14.9345      2.00000
    182     -14.9204      2.00000
    183     -14.9134      2.00000
    184     -14.8898      2.00000
    185     -14.8870      2.00000
    186     -14.8643      2.00000
    187     -14.8567      2.00000
    188     -14.8452      2.00000
    189     -14.8258      2.00000
    190     -14.8200      2.00000
    191     -14.7909      2.00000
    192     -14.7664      2.00000
    193     -14.7550      2.00000
    194     -14.7328      2.00000
    195     -14.7232      2.00000
    196     -14.5551      2.00000
    197     -14.5288      2.00000
    198     -14.4536      2.00000
    199      -6.4987      2.00000
    200      -5.4326      2.00000
    201      -5.3473      2.00000
    202      -5.2443      2.00000
    203      -5.0796      2.00000
    204      -5.0788      2.00000
    205      -4.9859      2.00000
    206      -4.9689      2.00000
    207      -4.9640      2.00000
    208      -4.9325      2.00000
    209      -4.8775      2.00000
    210      -4.7978      2.00000
    211      -4.7914      2.00000
    212      -4.7490      2.00000
    213      -4.7080      2.00000
    214      -4.6747      2.00000
    215      -4.6598      2.00000
    216      -4.5997      2.00000
    217      -4.5357      2.00000
    218      -3.6755      2.00000
    219      -3.4457      2.00000
    220      -3.3964      2.00000
    221      -3.2768      2.00000
    222      -3.2398      2.00000
    223      -3.1602      2.00000
    224      -3.1068      2.00000
    225      -3.0983      2.00000
    226      -3.0796      2.00000
    227      -3.0758      2.00000
    228      -3.0137      2.00000
    229      -2.9969      2.00000
    230      -2.9769      2.00000
    231      -2.9579      2.00000
    232      -2.9307      2.00000
    233      -2.9183      2.00000
    234      -2.9008      2.00000
    235      -2.8649      2.00000
    236      -2.8275      2.00000
    237      -2.8150      2.00000
    238      -2.7850      2.00000
    239      -2.7618      2.00000
    240      -2.7493      2.00000
    241      -2.7451      2.00000
    242      -2.7289      2.00000
    243      -2.7169      2.00000
    244      -2.7044      2.00000
    245      -2.6959      2.00000
    246      -2.6674      2.00000
    247      -2.6603      2.00000
    248      -2.6317      2.00000
    249      -2.6146      2.00000
    250      -2.5921      2.00000
    251      -2.5767      2.00000
    252      -2.5661      2.00000
    253      -2.5565      2.00000
    254      -2.5510      2.00000
    255      -2.5106      2.00000
    256      -2.4915      2.00000
    257      -2.4754      2.00000
    258      -2.4409      2.00000
    259      -2.4124      2.00000
    260      -2.3961      2.00000
    261      -2.3874      2.00000
    262      -2.3745      2.00000
    263      -2.3410      2.00000
    264      -2.3338      2.00000
    265      -2.2992      2.00000
    266      -2.2809      2.00000
    267      -2.2533      2.00000
    268      -2.2217      2.00000
    269      -2.2026      2.00000
    270      -2.1861      2.00000
    271      -2.1807      2.00000
    272      -2.1464      2.00000
    273      -2.1196      2.00000
    274      -2.0788      2.00000
    275      -2.0170      2.00000
    276      -1.9376      2.00000
    277      -1.6239      2.00000
    278      -1.5298      2.00000
    279      -1.2268      2.00000
    280      -1.1336      2.00000
    281      -1.0855      2.00000
    282      -1.0427      2.00000
    283      -0.9775      2.00000
    284      -0.9738      2.00000
    285      -0.9536      2.00000
    286      -0.9036      2.00000
    287      -0.8685      2.00000
    288      -0.8189      2.00000
    289      -0.8065      2.00000
    290      -0.7855      2.00000
    291      -0.7673      2.00000
    292      -0.7617      2.00000
    293      -0.7194      2.00000
    294      -0.7167      2.00000
    295      -0.6961      2.00000
    296      -0.6844      2.00000
    297      -0.6748      2.00000
    298      -0.6495      2.00000
    299      -0.6288      2.00000
    300      -0.6220      2.00000
    301      -0.6090      2.00000
    302      -0.5578      2.00000
    303      -0.5476      2.00000
    304      -0.5371      2.00000
    305      -0.5206      2.00000
    306      -0.4906      2.00000
    307      -0.4689      2.00000
    308      -0.4559      2.00000
    309      -0.4435      2.00000
    310      -0.4248      2.00000
    311      -0.3812      2.00000
    312      -0.3789      2.00000
    313      -0.3746      2.00000
    314      -0.3563      2.00000
    315      -0.3464      2.00000
    316      -0.3193      2.00000
    317      -0.3095      2.00000
    318      -0.2972      2.00000
    319      -0.2888      2.00000
    320      -0.2775      2.00000
    321      -0.2654      2.00000
    322      -0.2476      2.00000
    323      -0.2362      2.00000
    324      -0.2240      2.00000
    325      -0.2132      2.00000
    326      -0.2077      2.00000
    327      -0.1800      2.00000
    328      -0.1675      2.00000
    329      -0.1398      2.00000
    330      -0.1292      2.00000
    331      -0.1237      2.00000
    332      -0.1142      2.00000
    333      -0.0886      2.00000
    334      -0.0654      2.00000
    335      -0.0572      2.00000
    336      -0.0135      2.00000
    337       0.0067      2.00000
    338       0.0114      2.00000
    339       0.0277      2.00000
    340       0.0470      2.00000
    341       0.0750      2.00000
    342       0.0824      2.00000
    343       0.0878      2.00000
    344       0.1224      2.00000
    345       0.1586      2.00000
    346       0.1687      2.00000
    347       0.1985      2.00000
    348       0.2148      2.00000
    349       0.2226      2.00000
    350       0.2441      2.00000
    351       0.2520      2.00000
    352       0.2796      2.00000
    353       0.3039      2.00000
    354       0.3359      2.00000
    355       0.3489      2.00000
    356       0.3841      2.00000
    357       0.4073      2.00000
    358       0.4241      2.00000
    359       0.4543      2.00000
    360       0.4769      2.00000
    361       0.4923      2.00000
    362       0.5266      2.00000
    363       0.5512      2.00000
    364       0.5555      2.00000
    365       0.6509      2.00000
    366       0.6575      2.00000
    367       0.6797      2.00000
    368       0.7068      2.00000
    369       0.7230      2.00000
    370       0.8121      2.00000
    371       0.8350      2.00000
    372       0.8678      2.00000
    373       0.9114      2.00000
    374       0.9202      2.00000
    375       0.9555      2.00000
    376       0.9993      2.00000
    377       1.0208      2.00000
    378       1.0471      2.00000
    379       1.0484      2.00000
    380       1.0778      2.00000
    381       1.0884      2.00000
    382       1.1040      2.00000
    383       1.1465      2.00000
    384       1.1727      2.00000
    385       1.1972      2.00000
    386       1.2107      2.00000
    387       1.2260      2.00000
    388       1.2438      2.00000
    389       1.2495      2.00000
    390       1.2582      2.00000
    391       1.2728      2.00000
    392       1.2832      2.00000
    393       1.2944      2.00000
    394       1.3273      2.00000
    395       1.3408      2.00000
    396       1.3474      2.00000
    397       1.3733      2.00000
    398       1.3951      2.00000
    399       1.3961      2.00000
    400       1.4064      2.00000
    401       1.4175      2.00000
    402       1.4313      2.00000
    403       1.4335      2.00000
    404       1.4652      2.00000
    405       1.4723      2.00000
    406       1.4803      2.00000
    407       1.5093      2.00000
    408       1.5145      2.00000
    409       1.5233      2.00000
    410       1.5334      2.00000
    411       1.5567      2.00000
    412       1.5735      2.00000
    413       1.5975      2.00000
    414       1.6089      2.00000
    415       1.6159      2.00000
    416       1.6243      2.00000
    417       1.6461      2.00000
    418       1.6645      2.00000
    419       1.6923      2.00000
    420       1.7012      2.00000
    421       1.7140      2.00000
    422       1.7361      2.00000
    423       1.7660      2.00000
    424       1.7807      2.00000
    425       1.8048      2.00000
    426       1.8201      2.00000
    427       1.8385      2.00000
    428       1.8726      2.00000
    429       1.9339      2.00000
    430       1.9677      2.00000
    431       1.9915      2.00000
    432       2.0450      2.00000
    433       7.2106      0.00000
    434       7.9322      0.00000
    435       7.9914      0.00000
    436       8.0621      0.00000
    437       8.1098      0.00000
    438       8.1376      0.00000
    439       8.2730      0.00000
    440       8.3363      0.00000
    441       8.4007      0.00000
    442       8.4710      0.00000
    443       8.4923      0.00000
    444       8.5136      0.00000
    445       8.5651      0.00000
    446       8.6018      0.00000
    447       8.6083      0.00000
    448       8.6349      0.00000
    449       8.6660      0.00000
    450       8.6937      0.00000
    451       8.7127      0.00000
    452       8.7411      0.00000
    453       8.7670      0.00000
    454       8.8018      0.00000
    455       8.8261      0.00000
    456       8.8453      0.00000
    457       8.8560      0.00000
    458       8.8793      0.00000
    459       8.8981      0.00000
    460       8.9458      0.00000
    461       8.9595      0.00000
    462       8.9760      0.00000
    463       8.9957      0.00000
    464       9.0166      0.00000
    465       9.0316      0.00000
    466       9.0457      0.00000
    467       9.0553      0.00000
    468       9.0949      0.00000
    469       9.1113      0.00000
    470       9.1403      0.00000
    471       9.1481      0.00000
    472       9.1619      0.00000
    473       9.1884      0.00000
    474       9.1967      0.00000
    475       9.2159      0.00000
    476       9.2243      0.00000
    477       9.2340      0.00000
    478       9.2403      0.00000
    479       9.2530      0.00000
    480       9.2651      0.00000
    481       9.2971      0.00000
    482       9.3052      0.00000
    483       9.3334      0.00000
    484       9.3448      0.00000
    485       9.3596      0.00000
    486       9.3668      0.00000
    487       9.3716      0.00000
    488       9.3911      0.00000
    489       9.4034      0.00000
    490       9.4090      0.00000
    491       9.4286      0.00000
    492       9.4339      0.00000
    493       9.4664      0.00000
    494       9.4761      0.00000
    495       9.4967      0.00000
    496       9.5216      0.00000
    497       9.5401      0.00000
    498       9.5472      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5859      0.00000
    502       9.5993      0.00000
    503       9.6001      0.00000
    504       9.6151      0.00000
    505       9.6279      0.00000
    506       9.6487      0.00000
    507       9.6547      0.00000
    508       9.6651      0.00000
    509       9.6860      0.00000
    510       9.7006      0.00000
    511       9.7059      0.00000
    512       9.7161      0.00000
    513       9.7230      0.00000
    514       9.7415      0.00000
    515       9.7607      0.00000
    516       9.7815      0.00000
    517       9.8001      0.00000
    518       9.8091      0.00000
    519       9.8265      0.00000
    520       9.8525      0.00000
    521       9.8614      0.00000
    522       9.8738      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.047   0.037
  0.082  -0.104  -0.034  10.333   0.071   0.047 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.264  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.86248-16758.47927-15822.26352     6.37936    -0.70968   -51.73626
  Hartree  5565.63903  5663.02367  6099.04269     4.85536     4.08100   -25.23409
  E(xc)   -4054.08891 -4053.39720 -4049.03245     0.14037    -0.24414    -0.10916
  Local   -1895.11944 -2169.42432 -3467.83805    -7.42449    -9.61127    71.57193
  n-local -2183.66755 -2183.03019 -2200.10545     0.25816     1.02345    -0.79419
  augment  1164.23429  1163.46034  1164.46970    -0.31270     0.23345     0.48337
  Kinetic 15141.47814 15124.09652 15063.00749    -6.67532     4.04419     5.65806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.48343   -49.84697   -48.81610    -2.77925    -1.18300    -0.16036
  in kB     -47.41064   -48.74401   -47.73595    -2.71776    -1.15682    -0.15681
  external pressure =      -47.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.373E+01 0.101E+03   -.113E+03 0.592E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   0.818E-04 0.524E-04 -.121E-03
   0.972E+02 0.505E+01 0.982E+02   -.117E+03 0.307E+01 -.125E+03   0.200E+02 -.811E+01 0.266E+02   -.564E-03 -.364E-03 0.183E-03
   0.107E+03 0.823E+01 0.910E+02   -.125E+03 0.195E+01 -.117E+03   0.178E+02 -.102E+02 0.255E+02   -.145E-03 0.561E-04 -.941E-04
   -.887E+02 0.425E+01 -.982E+02   0.105E+03 -.156E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   0.112E-03 0.187E-03 -.106E-03
   -.113E+03 0.381E+01 -.106E+03   0.132E+03 -.128E+02 0.133E+03   -.192E+02 0.896E+01 -.273E+02   -.185E-03 0.187E-04 0.346E-03
   -.900E+02 -.115E+01 -.993E+02   0.107E+03 -.942E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.112E-03 0.120E-03 -.919E-04
   -.503E+02 0.787E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.905E+00 0.199E+02 0.265E+02   0.510E-04 0.110E-03 -.430E-04
   -.547E+02 0.759E+02 0.995E+02   0.581E+02 -.965E+02 -.127E+03   -.348E+01 0.206E+02 0.272E+02   0.487E-03 0.298E-04 0.304E-03
   -.642E+02 0.899E+02 0.846E+02   0.647E+02 -.110E+03 -.110E+03   -.483E+00 0.202E+02 0.250E+02   0.177E-03 -.366E-04 -.743E-04
   0.401E+02 -.739E+02 -.101E+03   -.390E+02 0.935E+02 0.127E+03   -.109E+01 -.196E+02 -.266E+02   0.300E-03 0.225E-03 0.893E-04
   0.677E+02 -.891E+02 -.104E+03   -.708E+02 0.110E+03 0.132E+03   0.309E+01 -.206E+02 -.275E+02   0.402E-03 0.375E-03 0.274E-03
   0.450E+02 -.746E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.436E+00 -.197E+02 -.275E+02   0.144E-03 0.989E-04 -.397E-04
   -.417E+02 -.821E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.978E+01 0.269E+02   0.120E-03 0.210E-03 0.316E-04
   -.359E+02 -.835E+02 0.991E+02   0.525E+02 0.928E+02 -.127E+03   -.167E+02 -.921E+01 0.279E+02   0.208E-03 -.157E-03 -.110E-03
   -.435E+02 -.930E+02 0.105E+03   0.603E+02 0.101E+03 -.131E+03   -.167E+02 -.834E+01 0.265E+02   0.371E-03 0.494E-03 0.450E-03
   0.410E+02 0.692E+02 -.104E+03   -.580E+02 -.767E+02 0.131E+03   0.170E+02 0.752E+01 -.271E+02   0.320E-04 -.818E-04 0.975E-04
   0.558E+02 0.705E+02 -.100E+03   -.738E+02 -.773E+02 0.129E+03   0.181E+02 0.676E+01 -.287E+02   -.896E-03 -.266E-02 -.736E-03
   0.412E+02 0.762E+02 -.101E+03   -.585E+02 -.847E+02 0.129E+03   0.173E+02 0.859E+01 -.279E+02   0.337E-04 -.145E-03 -.207E-03
   -.913E+02 -.538E+01 0.101E+03   0.108E+03 -.387E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.875E-04 0.195E-03 -.245E-04
   -.998E+02 -.874E+00 0.984E+02   0.116E+03 -.866E+01 -.127E+03   -.162E+02 0.953E+01 0.288E+02   0.230E-03 0.245E-03 0.218E-03
   -.911E+02 -.984E+00 0.104E+03   0.108E+03 -.865E+01 -.131E+03   -.168E+02 0.964E+01 0.265E+02   0.191E-03 0.196E-03 0.382E-04
   0.856E+02 0.100E+01 -.102E+03   -.102E+03 0.953E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.457E-04 0.298E-04 -.180E-04
   0.898E+02 0.204E+01 -.916E+02   -.105E+03 0.861E+01 0.119E+03   0.150E+02 -.106E+02 -.272E+02   -.279E-03 0.723E-04 0.397E-03
   0.845E+02 0.638E+01 -.101E+03   -.101E+03 0.347E+01 0.129E+03   0.162E+02 -.985E+01 -.282E+02   -.243E-03 0.984E-04 0.513E-04
   0.515E+02 -.783E+02 0.100E+03   -.516E+02 0.982E+02 -.127E+03   0.636E-01 -.199E+02 0.272E+02   0.201E-03 0.140E-03 -.185E-03
   0.576E+02 -.825E+02 0.996E+02   -.575E+02 0.102E+03 -.128E+03   -.651E-02 -.196E+02 0.283E+02   0.868E-04 0.351E-03 0.148E-03
   0.495E+02 -.790E+02 0.104E+03   -.493E+02 0.986E+02 -.131E+03   -.165E+00 -.196E+02 0.265E+02   -.269E-04 0.133E-03 -.569E-04
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.143E+01 0.194E+02 -.272E+02   0.177E-03 0.122E-03 -.870E-04
   -.504E+02 0.810E+02 -.844E+02   0.474E+02 -.101E+03 0.110E+03   0.300E+01 0.195E+02 -.254E+02   0.153E-03 0.398E-03 0.215E-03
   -.503E+02 0.772E+02 -.990E+02   0.497E+02 -.972E+02 0.127E+03   0.654E+00 0.200E+02 -.281E+02   0.309E-03 0.996E-04 -.181E-03
   0.432E+02 0.842E+02 0.100E+03   -.602E+02 -.962E+02 -.127E+03   0.170E+02 0.120E+02 0.268E+02   0.212E-05 -.585E-04 0.107E-03
   0.523E+02 0.617E+02 0.109E+03   -.675E+02 -.712E+02 -.135E+03   0.153E+02 0.949E+01 0.261E+02   -.222E-03 -.263E-03 -.327E-03
   0.466E+02 0.813E+02 0.991E+02   -.640E+02 -.916E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.546E-04 0.120E-03 -.208E-03
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.937E+01 -.268E+02   0.112E-03 -.456E-04 -.364E-05
   -.496E+02 -.800E+02 -.104E+03   0.678E+02 0.891E+02 0.129E+03   -.181E+02 -.909E+01 -.255E+02   0.213E-03 0.336E-03 -.143E-03
   -.413E+02 -.846E+02 -.976E+02   0.588E+02 0.961E+02 0.125E+03   -.175E+02 -.114E+02 -.275E+02   0.151E-04 -.512E-03 0.310E-03
   -.645E+02 -.237E+02 -.177E+01   0.903E+02 0.428E+02 0.217E+01   -.258E+02 -.192E+02 -.406E+00   -.523E-04 0.208E-04 -.570E-04
   -.732E+02 -.267E+02 -.118E+02   0.991E+02 0.458E+02 0.134E+02   -.259E+02 -.190E+02 -.152E+01   -.232E-03 0.224E-04 0.198E-03
   -.631E+02 -.251E+02 -.391E+00   0.891E+02 0.442E+02 0.924E+00   -.260E+02 -.191E+02 -.525E+00   -.597E-04 -.193E-03 -.251E-03
   0.615E+02 0.241E+02 0.235E+01   -.873E+02 -.430E+02 -.290E+01   0.258E+02 0.189E+02 0.548E+00   0.585E-04 0.106E-03 -.861E-04
   0.747E+02 0.196E+02 0.153E+00   -.983E+02 -.413E+02 -.560E+00   0.237E+02 0.217E+02 0.403E+00   -.127E-03 0.425E-03 0.283E-03
   0.648E+02 0.229E+02 0.401E+01   -.905E+02 -.419E+02 -.410E+01   0.257E+02 0.191E+02 0.883E-01   0.352E-04 0.359E-04 -.423E-05
   0.524E+02 -.413E+02 -.166E+01   -.819E+02 0.540E+02 0.184E+01   0.295E+02 -.127E+02 -.184E+00   0.262E-04 0.116E-03 -.360E-04
   0.532E+02 -.368E+02 -.619E+01   -.826E+02 0.506E+02 0.598E+01   0.294E+02 -.137E+02 0.211E+00   -.248E-04 0.169E-03 -.634E-04
   0.505E+02 -.515E+02 0.224E+01   -.798E+02 0.643E+02 -.167E+01   0.293E+02 -.129E+02 -.569E+00   -.250E-04 0.195E-04 0.214E-03
   -.523E+02 0.463E+02 0.185E+01   0.816E+02 -.590E+02 -.218E+01   -.293E+02 0.127E+02 0.330E+00   -.804E-04 -.186E-04 0.210E-04
   -.596E+02 0.211E+02 0.511E+01   0.903E+02 -.326E+02 -.557E+01   -.307E+02 0.114E+02 0.467E+00   -.567E-03 -.860E-03 -.108E-03
   -.522E+02 0.423E+02 0.339E+01   0.817E+02 -.552E+02 -.342E+01   -.294E+02 0.128E+02 0.310E-01   0.455E-05 0.835E-04 -.127E-03
   0.115E+02 0.664E+02 0.444E+01   -.776E+01 -.983E+02 -.484E+01   -.374E+01 0.319E+02 0.393E+00   0.398E-04 0.490E-04 -.684E-05
   0.112E+02 0.703E+02 0.340E+01   -.666E+01 -.102E+03 -.415E+01   -.450E+01 0.317E+02 0.752E+00   -.138E-03 0.816E-04 0.762E-04
   0.926E+01 0.708E+02 0.116E+02   -.551E+01 -.103E+03 -.122E+02   -.375E+01 0.320E+02 0.603E+00   0.482E-04 0.159E-03 0.246E-03
   -.935E+01 -.694E+02 -.752E+01   0.589E+01 0.101E+03 0.828E+01   0.346E+01 -.320E+02 -.760E+00   0.129E-03 0.518E-04 -.169E-04
   0.142E+02 -.564E+02 -.522E+01   -.216E+02 0.876E+02 0.545E+01   0.743E+01 -.312E+02 -.225E+00   0.465E-04 0.922E-04 0.203E-03
   -.110E+02 -.658E+02 -.295E+01   0.729E+01 0.976E+02 0.366E+01   0.374E+01 -.318E+02 -.708E+00   0.307E-04 0.179E-04 -.181E-03
   -.860E+02 0.133E+02 0.601E+01   0.114E+03 0.149E+01 -.707E+01   -.285E+02 -.148E+02 0.106E+01   -.809E-05 0.923E-04 0.122E-04
   -.839E+02 0.739E+01 0.179E+02   0.112E+03 0.810E+01 -.211E+02   -.281E+02 -.155E+02 0.319E+01   -.177E-03 0.236E-03 -.267E-03
   -.874E+02 0.176E+02 0.575E+01   0.116E+03 -.262E+01 -.641E+01   -.285E+02 -.149E+02 0.656E+00   -.360E-05 0.220E-03 0.307E-03
   0.863E+02 -.134E+02 -.431E+01   -.115E+03 -.129E+01 0.417E+01   0.286E+02 0.147E+02 0.137E+00   -.109E-03 0.136E-03 -.960E-04
   0.662E+02 0.104E+02 -.208E+02   -.925E+02 -.271E+02 0.231E+02   0.262E+02 0.167E+02 -.224E+01   -.369E-03 0.146E-03 -.858E-04
   0.852E+02 -.122E+02 0.253E+01   -.114E+03 -.262E+01 -.258E+01   0.285E+02 0.148E+02 0.579E-01   -.356E-04 0.136E-03 -.209E-03
   0.318E+02 -.809E+02 0.533E+01   -.589E+02 0.982E+02 -.635E+01   0.270E+02 -.172E+02 0.102E+01   0.145E-03 0.891E-04 -.143E-04
   0.307E+02 -.784E+02 0.612E+01   -.579E+02 0.956E+02 -.862E+01   0.272E+02 -.172E+02 0.250E+01   0.229E-03 0.566E-04 -.209E-03
   0.321E+02 -.870E+02 0.502E+01   -.595E+02 0.104E+03 -.561E+01   0.273E+02 -.175E+02 0.597E+00   0.156E-03 0.705E-04 -.145E-04
   -.332E+02 0.824E+02 -.246E+01   0.603E+02 -.999E+02 0.205E+01   -.271E+02 0.175E+02 0.407E+00   0.139E-03 0.113E-04 -.112E-03
   -.556E+02 0.516E+02 -.194E+01   0.838E+02 -.651E+02 0.285E+01   -.282E+02 0.135E+02 -.916E+00   -.700E-04 -.223E-03 0.105E-03
   -.321E+02 0.799E+02 0.132E+01   0.591E+02 -.971E+02 -.128E+01   -.271E+02 0.172E+02 -.346E-01   0.616E-04 0.564E-04 -.561E-04
   0.549E+02 0.674E+02 -.269E+01   -.563E+02 -.994E+02 0.277E+01   0.139E+01 0.320E+02 -.857E-01   0.692E-04 0.170E-04 -.116E-03
   0.647E+02 0.692E+02 -.975E+01   -.672E+02 -.101E+03 0.100E+02   0.247E+01 0.322E+02 -.274E+00   -.341E-03 -.471E-04 0.401E-03
   0.539E+02 0.641E+02 -.866E+01   -.552E+02 -.961E+02 0.105E+02   0.131E+01 0.320E+02 -.185E+01   -.136E-03 -.233E-03 -.220E-03
   -.517E+02 -.671E+02 0.956E+01   0.530E+02 0.991E+02 -.117E+02   -.133E+01 -.320E+02 0.211E+01   -.141E-05 -.689E-04 0.401E-04
   -.415E+02 -.671E+02 0.228E+02   0.417E+02 0.991E+02 -.277E+02   -.245E+00 -.319E+02 0.494E+01   -.624E-03 -.633E-03 0.728E-03
   -.546E+02 -.687E+02 0.103E+02   0.560E+02 0.101E+03 -.115E+02   -.142E+01 -.321E+02 0.120E+01   -.274E-04 -.438E-04 0.105E-03
   -.976E-01 0.211E+00 0.311E+02   0.280E+00 0.241E+00 -.640E+02   -.184E+00 -.454E+00 0.329E+02   0.958E-04 0.568E-04 0.375E-05
   -.462E+01 -.600E+01 0.195E+02   0.729E+01 0.122E+02 -.521E+02   -.266E+01 -.615E+01 0.326E+02   -.848E-04 -.331E-03 0.326E-03
   0.219E+01 0.291E+01 0.516E+02   -.204E+01 -.228E+01 -.844E+02   -.146E+00 -.627E+00 0.328E+02   0.645E-04 0.122E-03 0.419E-03
   -.560E+00 -.266E+00 0.282E+02   0.106E+01 0.129E+01 -.610E+02   -.506E+00 -.102E+01 0.328E+02   0.164E-03 0.740E-04 0.208E-03
   0.401E+02 0.909E+02 0.536E-01   -.511E+02 -.121E+03 -.211E+02   0.110E+02 0.303E+02 0.210E+02   0.808E-04 -.231E-03 -.189E-03
   0.371E+00 0.275E-01 0.352E+02   -.283E+00 0.473E+00 -.681E+02   -.904E-01 -.502E+00 0.329E+02   0.886E-04 0.738E-04 -.219E-03
   0.106E+03 0.462E+02 0.447E+01   -.104E+03 -.470E+02 -.437E+01   -.191E+01 0.815E+00 -.103E+00   -.290E-04 -.100E-03 -.770E-04
   0.998E+02 0.345E+02 -.244E+02   -.979E+02 -.355E+02 0.232E+02   -.189E+01 0.948E+00 0.120E+01   -.977E-04 -.571E-04 0.797E-03
   0.115E+03 0.533E+02 0.209E+02   -.113E+03 -.540E+02 -.200E+02   -.186E+01 0.740E+00 -.886E+00   -.212E-03 -.409E-03 -.204E-03
   -.108E+03 -.484E+02 -.470E+01   0.106E+03 0.492E+02 0.423E+01   0.199E+01 -.753E+00 0.464E+00   0.126E-03 0.914E-04 -.805E-04
   -.118E+03 -.775E+02 -.102E+02   0.115E+03 0.763E+02 0.102E+02   0.301E+01 0.117E+01 0.593E-01   0.588E-03 0.450E-03 0.458E-03
   -.107E+03 -.462E+02 0.180E+02   0.105E+03 0.470E+02 -.174E+02   0.201E+01 -.786E+00 -.561E+00   0.702E-04 0.351E-04 -.174E-03
   -.965E+02 0.692E+02 0.512E+01   0.962E+02 -.671E+02 -.508E+01   0.342E+00 -.208E+01 -.380E-01   0.377E-04 0.252E-04 -.123E-03
   -.944E+02 0.651E+02 -.170E+02   0.942E+02 -.633E+02 0.160E+02   0.217E+00 -.180E+01 0.998E+00   0.482E-03 0.176E-03 -.224E-03
   -.982E+02 0.790E+02 0.284E+02   0.981E+02 -.770E+02 -.276E+02   0.120E+00 -.205E+01 -.784E+00   0.303E-03 0.307E-03 0.146E-03
   0.913E+02 -.707E+02 -.166E+01   -.910E+02 0.686E+02 0.147E+01   -.292E+00 0.212E+01 0.192E+00   -.131E-03 -.610E-04 0.834E-04
   0.108E+03 -.368E+02 -.576E+01   -.106E+03 0.350E+02 0.596E+01   -.227E+01 0.182E+01 -.200E+00   -.543E-03 0.353E-03 0.119E-03
   0.953E+02 -.698E+02 0.135E+02   -.950E+02 0.677E+02 -.130E+02   -.308E+00 0.213E+01 -.537E+00   -.901E-05 0.838E-05 -.286E-03
   -.115E+02 -.118E+03 0.624E+01   0.990E+01 0.117E+03 -.612E+01   0.163E+01 0.135E+01 -.124E+00   0.829E-04 -.824E-05 -.829E-04
   -.957E+01 -.116E+03 -.161E+02   0.813E+01 0.115E+03 0.155E+02   0.144E+01 0.143E+01 0.637E+00   0.247E-03 0.433E-03 -.520E-05
   -.745E+01 -.120E+03 0.356E+02   0.583E+01 0.119E+03 -.346E+02   0.163E+01 0.122E+01 -.103E+01   0.489E-04 0.230E-03 -.119E-03
   0.134E+02 0.112E+03 -.500E+01   -.118E+02 -.111E+03 0.459E+01   -.165E+01 -.129E+01 0.403E+00   0.160E-03 -.521E-04 -.512E-04
   -.514E+02 0.107E+03 -.768E+01   0.502E+02 -.104E+03 0.754E+01   0.120E+01 -.266E+01 0.136E+00   0.113E-02 -.650E-04 0.338E-03
   0.116E+02 0.117E+03 0.127E+02   -.993E+01 -.116E+03 -.123E+02   -.164E+01 -.130E+01 -.469E+00   0.542E-04 -.449E-04 -.225E-03
   0.600E+01 0.599E+01 -.705E+02   -.580E+01 -.589E+01 0.700E+02   -.198E+00 -.101E+00 0.505E+00   -.290E-03 -.900E-04 -.318E-04
   -.830E+01 -.132E+02 -.299E+02   0.800E+01 0.128E+02 0.309E+02   0.311E+00 0.349E+00 -.990E+00   -.529E-03 0.249E-03 0.143E-03
   0.273E+01 -.388E+00 -.450E+02   -.267E+01 0.373E+00 0.454E+02   -.624E-01 0.999E-02 -.418E+00   -.850E-04 0.926E-04 -.175E-03
   -.173E+00 0.111E+02 0.364E+02   0.291E+00 -.108E+02 -.372E+02   -.116E+00 -.234E+00 0.805E+00   0.728E-04 0.160E-03 0.272E-04
   0.162E+01 -.552E+01 0.660E+02   -.198E+01 0.565E+01 -.650E+02   0.362E+00 -.120E+00 -.910E+00   0.310E-04 -.356E-03 0.347E-03
   -.168E+01 -.405E+00 0.587E+02   0.165E+01 0.414E+00 -.586E+02   0.195E-01 -.961E-02 -.149E+00   0.529E-05 0.146E-04 -.185E-03
   0.403E+01 -.299E+00 -.601E+02   -.392E+01 0.275E+00 0.599E+02   -.111E+00 0.199E-01 0.176E+00   0.154E-04 0.733E-04 -.164E-03
   0.106E+02 -.161E+02 -.644E+02   -.109E+02 0.158E+02 0.636E+02   0.217E+00 0.211E+00 0.767E+00   -.176E-03 -.327E-03 0.745E-04
   0.417E+01 -.253E+01 -.376E+02   -.413E+01 0.250E+01 0.385E+02   -.407E-01 0.161E-01 -.839E+00   -.196E-04 -.177E-04 -.344E-04
   -.389E+01 0.407E+01 0.444E+02   0.386E+01 -.402E+01 -.448E+02   0.244E-01 -.535E-01 0.439E+00   -.200E-03 0.681E-04 -.101E-03
   -.457E+01 0.222E+02 0.300E+02   0.475E+01 -.221E+02 -.309E+02   -.181E+00 -.894E-01 0.954E+00   -.676E-03 -.308E-03 0.201E-04
   -.506E+01 -.266E+01 0.703E+02   0.490E+01 0.266E+01 -.698E+02   0.151E+00 0.276E-02 -.531E+00   -.143E-03 0.465E-04 0.106E-04
   0.103E+02 0.414E+02 0.220E+01   -.113E+02 -.406E+02 -.202E+01   0.101E+01 -.739E+00 -.176E+00   -.861E-04 -.116E-03 -.803E-04
   0.123E+02 0.387E+02 0.478E+01   -.133E+02 -.381E+02 -.484E+01   0.101E+01 -.640E+00 0.614E-01   -.232E-03 -.183E-04 0.926E-04
   0.850E+01 0.458E+02 0.304E+01   -.946E+01 -.450E+02 -.255E+01   0.970E+00 -.789E+00 -.489E+00   -.161E-03 0.858E-05 -.367E-04
   -.729E+01 -.427E+02 -.944E+00   0.827E+01 0.419E+02 0.750E+00   -.984E+00 0.829E+00 0.198E+00   -.777E-04 -.109E-03 -.480E-04
   -.179E+02 -.297E+02 -.702E+01   0.198E+02 0.287E+02 0.686E+01   -.186E+01 0.101E+01 0.170E+00   -.795E-04 0.132E-03 0.180E-03
   -.100E+02 -.406E+02 0.318E+01   0.110E+02 0.399E+02 -.277E+01   -.103E+01 0.783E+00 -.410E+00   -.596E-04 -.521E-04 -.342E-04
   -.411E+02 -.129E+02 0.183E+01   0.409E+02 0.116E+02 -.172E+01   0.154E+00 0.125E+01 -.110E+00   -.720E-04 -.478E-04 -.241E-04
   -.429E+02 -.166E+02 0.157E+01   0.426E+02 0.153E+02 -.207E+01   0.275E+00 0.132E+01 0.512E+00   0.159E-03 -.578E-05 0.910E-04
   -.443E+02 -.129E+02 0.915E+00   0.440E+02 0.118E+02 -.267E+00   0.290E+00 0.107E+01 -.649E+00   0.681E-04 -.111E-03 -.194E-04
   0.401E+02 0.134E+02 -.226E+00   -.398E+02 -.121E+02 0.268E+00   -.239E+00 -.126E+01 -.335E-01   -.493E-04 0.443E-05 -.111E-04
   0.460E+02 -.330E+01 -.198E+01   -.461E+02 0.540E+01 0.208E+01   0.452E-01 -.210E+01 -.102E+00   0.126E-03 0.148E-03 0.106E-03
   0.409E+02 0.127E+02 0.287E+01   -.408E+02 -.114E+02 -.252E+01   -.181E+00 -.134E+01 -.359E+00   -.569E-04 -.229E-04 -.123E-03
   0.313E+02 -.284E+02 0.223E+00   -.302E+02 0.289E+02 -.555E-01   -.112E+01 -.535E+00 -.166E+00   -.201E-04 -.527E-04 -.894E-04
   0.324E+02 -.292E+02 -.687E+01   -.316E+02 0.295E+02 0.657E+01   -.794E+00 -.327E+00 0.299E+00   0.181E-04 -.150E-03 -.113E-03
   0.302E+02 -.360E+02 0.360E+01   -.290E+02 0.365E+02 -.292E+01   -.117E+01 -.481E+00 -.684E+00   0.961E-04 -.514E-04 0.141E-03
   -.301E+02 0.280E+02 0.129E+01   0.289E+02 -.286E+02 -.147E+01   0.122E+01 0.560E+00 0.181E+00   -.101E-03 -.130E-03 -.409E-04
   -.171E+02 0.136E+02 0.102E+02   0.169E+02 -.139E+02 -.809E+01   0.188E+00 0.337E+00 -.204E+01   -.366E-03 -.702E-03 -.357E-04
   -.319E+02 0.284E+02 0.349E+01   0.307E+02 -.289E+02 -.307E+01   0.119E+01 0.436E+00 -.425E+00   -.252E-04 -.116E-03 -.995E-04
   0.930E+00 0.184E+01 -.745E+02   -.105E+01 -.205E+01 0.824E+02   0.124E+00 0.217E+00 -.786E+01   0.205E-04 0.933E-05 0.120E-04
   0.835E+00 -.265E+01 -.776E+02   -.427E+00 0.420E+01 0.856E+02   -.413E+00 -.156E+01 -.795E+01   0.315E-04 0.422E-04 -.342E-04
   0.972E-01 0.734E+00 -.749E+02   -.113E+00 -.842E+00 0.828E+02   0.139E-01 0.104E+00 -.784E+01   0.874E-05 0.566E-05 -.203E-04
   0.339E+00 0.875E+00 -.751E+02   -.385E+00 -.974E+00 0.830E+02   0.449E-01 0.961E-01 -.785E+01   0.112E-04 0.621E-05 -.251E-05
   -.795E+01 -.129E+02 0.269E+02   0.958E+01 0.172E+02 -.297E+02   -.162E+01 -.424E+01 0.289E+01   0.842E-05 -.190E-04 0.311E-04
   0.453E+00 0.160E+01 -.734E+02   -.492E+00 -.180E+01 0.812E+02   0.399E-01 0.196E+00 -.783E+01   0.142E-04 0.191E-04 -.216E-04
   0.474E+01 0.112E+02 -.747E+02   -.536E+01 -.126E+02 0.825E+02   0.646E+00 0.144E+01 -.776E+01   0.571E-04 0.585E-04 0.467E-04
 -----------------------------------------------------------------------------------------------
   -.591E+01 -.146E+02 -.139E+03   -.275E-13 0.304E-12 0.270E-12   0.592E+01 0.146E+02 0.139E+03   -.399E-03 -.769E-05 0.164E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83731      0.70155      0.43111        -0.001798     -0.004348      0.002912
      2.73844      0.63642      7.37994         0.006337      0.006558     -0.005182
      2.83698      0.68070     14.24854        -0.008449      0.003531     -0.007283
      1.89681      7.53043      6.37878        -0.000851     -0.003548      0.001383
      2.09121      7.57472     13.25791         0.006115      0.005291     -0.005393
      1.90343      7.55170     20.20845        -0.000314     -0.001772     -0.003404
      7.56807      2.12335      0.44590        -0.001222     -0.000474      0.003075
      7.66107      2.09048      7.39309        -0.007273      0.000098     -0.006804
      7.49079      2.13222     14.28253         0.004939     -0.003148     -0.002474
     -2.69337      6.12418      6.36324        -0.005737     -0.001099      0.001471
     -2.89292      6.21868     13.22371        -0.007764     -0.001468     -0.003265
     -2.72639      6.13941     20.19350        -0.004262     -0.005054     -0.004126
      3.94778      5.45143      0.41722        -0.003659     -0.006245      0.000082
      3.93519      5.36812      7.32373        -0.002524      0.006364      0.004109
      3.91952      5.33251     14.19042         0.001447     -0.007379     -0.011049
      0.83306      2.93166      6.41423        -0.002044     -0.001309     -0.003850
      0.80394      2.85373     13.38610         0.018616      0.039495      0.002681
      0.83581      2.90485     20.23050         0.001222      0.004316     -0.000426
      1.92331      7.60849      3.88260        -0.000435     -0.005662     -0.003724
      1.94631      7.55141     10.77317        -0.000528     -0.000965     -0.007836
      1.91420      7.58491     17.70628        -0.007080     -0.000442      0.003308
      2.93078      0.73143      2.93320         0.001377     -0.004690     -0.003460
      3.00935      0.71661      9.87464        -0.003605     -0.000370     -0.001976
      2.90840      0.67824     16.75001        -0.000291      0.000251      0.004223
     -2.71975      6.15487      3.86216        -0.003662      0.001992     -0.004869
     -2.75072      6.16752     10.74214         0.000441     -0.000183     -0.005176
     -2.73633      6.14950     17.69075         0.000526     -0.004583      0.004393
      7.45961      2.16394      2.94468        -0.003341      0.001281     -0.004618
      7.35984      2.17126      9.87276         0.006043     -0.000652     -0.013305
      7.44839      2.15220     16.78097        -0.005856     -0.008232      0.008242
      0.82754      2.73442      3.91660        -0.003315     -0.000863     -0.004417
      0.76194      2.43499     10.94712        -0.008972     -0.011572     -0.003447
      0.81646      2.79446     17.73318         0.001938     -0.006567      0.009436
      3.96501      5.43831      2.91898        -0.004570     -0.000789     -0.006105
      3.96636      5.38744      9.83350        -0.000841     -0.005672     -0.001204
      3.95205      5.48025     16.70124         0.005532      0.015055     -0.003398
     -0.83761      4.03684      1.70104        -0.000107      0.000162      0.001207
     -0.82861      4.01034      8.69285         0.002279     -0.007325     -0.002599
     -0.87025      4.02723     15.52571        -0.008719     -0.005551      0.008141
      5.63037      4.25782      5.10073         0.003259      0.001204      0.000289
      5.67794      4.18385     11.99246         0.008401     -0.010503     -0.004569
      5.61691      4.25420     18.93391        -0.000922     -0.001162     -0.003810
      1.71673      5.53632      1.67991        -0.005036     -0.001508     -0.001160
      1.71569      5.54460      8.59733        -0.004624     -0.004257      0.000005
      1.70642      5.50446     15.47678         0.010752     -0.001931     -0.000037
      3.06460      2.74554      5.14469        -0.005784      0.000843     -0.001490
      3.03981      2.64887     12.08231         0.006625      0.006073     -0.000477
      3.06588      2.74666     18.95312        -0.001678     -0.003119      0.000972
     -0.85306      7.00485      1.65578        -0.002564     -0.005713     -0.000386
     -0.82282      6.99684      8.56113        -0.005010     -0.004658     -0.002315
     -0.86779      6.96370     15.45216        -0.006383      0.004748     -0.005872
      5.66645      1.29663      5.17126        -0.002187     -0.008012     -0.001274
      5.66201      1.24238     12.06661        -0.002419      0.006795     -0.001026
      5.64310      1.28008     18.97482        -0.001372     -0.002186      0.002955
      5.03646      1.04308      1.61681        -0.003918     -0.005211     -0.002617
      5.01012      1.05485      8.43335         0.000903     -0.006702      0.006221
      5.02653      1.00370     15.44281         0.005819      0.000393     -0.006620
     -0.24818      7.26457      5.12076        -0.002756     -0.005563      0.000293
     -0.12933      7.17476     12.12916         0.003059      0.001787      0.004058
     -0.24563      7.24148     18.94585         0.004188      0.001341      0.004896
      6.15599      3.84725      1.62853        -0.000203     -0.002952     -0.000963
      6.16398      3.83804      8.47252        -0.002975      0.002843      0.004197
      6.12445      3.85189     15.48638        -0.005170     -0.001249      0.000475
     -1.35997      4.42840      5.09656         0.004089     -0.003802      0.001359
     -1.37112      4.54893     12.07217         0.009825     -0.001741     -0.000982
     -1.37337      4.44009     18.93511        -0.005093     -0.000713      0.000476
      3.16128      3.41528      1.67095        -0.001873      0.003176      0.001222
      3.09324      3.37896      8.61965         0.004373      0.006115     -0.007245
      3.15294      3.38344     15.55275         0.004349     -0.001786      0.010954
      1.61738      4.86260      5.04053        -0.001566      0.000806     -0.001267
      1.56371      4.70727     11.86758         0.010025      0.012396     -0.021276
      1.62993      4.87311     18.89816         0.000301     -0.006427     -0.004789
      0.00938      0.00983      1.90498        -0.001959     -0.001999      0.003351
      4.73867      8.21604      8.79134         0.009923      0.016817     -0.015204
      4.77006      8.27908     15.73433         0.001765      0.001634     -0.005794
      0.00030     -0.01099      5.37280        -0.002003      0.000457     -0.010828
      9.63718      0.22884     12.05561         0.005694      0.021721     -0.011781
      0.00399      0.00844     19.16814        -0.001497     -0.001906      0.005791
      1.20231      2.07890      1.67285        -0.001103     -0.003006     -0.000587
      1.13770      2.01858      8.53421         0.005690      0.009279     -0.003704
      1.20753      2.05308     15.58105         0.001677      0.004180     -0.000671
      3.57391      6.19662      5.08804         0.000270     -0.002117     -0.000737
      3.53533      6.05212     12.00845         0.005046      0.008644     -0.003538
      3.58595      6.20306     18.94857        -0.000538     -0.001616     -0.003331
      7.16817      0.00973      1.66142        -0.001689     -0.002030      0.000081
      7.12722     -0.00650      8.51762         0.006062     -0.001203      0.002117
      7.16788     -0.00157     15.53334        -0.000041     -0.003259     -0.002103
      2.38524      0.00511      5.09163        -0.000611     -0.001421      0.000481
      2.64819     -0.02285     12.03560        -0.000540     -0.001864      0.000650
      2.39841     -0.00025     18.96459        -0.001841     -0.001776     -0.001862
     -3.57586      6.20874      1.65049        -0.002308     -0.002089     -0.000405
     -3.57618      6.18342      8.49136        -0.007663      0.002106      0.004364
      5.96330      6.21250     15.50731         0.004505     -0.000442     -0.002488
     -1.19578      2.06154      5.10696        -0.002451     -0.000491     -0.001536
      7.95424      2.29305     12.06456        -0.008579      0.001470      0.000994
     -1.19384      2.07963     18.97855        -0.000649     -0.002172     -0.000063
      0.02415      5.48683      6.82339        -0.001704     -0.001819     -0.000109
      0.03978      5.41336     13.81953         0.006555     -0.009419      0.001397
      0.01777      5.50346     20.69242        -0.001044     -0.005292     -0.001757
      4.74203      2.83249      6.79058         0.002534     -0.007501     -0.000495
      4.73061      2.77378     13.80563        -0.002152      0.003758      0.000165
      4.76787      2.78533     20.66964        -0.002501     -0.000249     -0.000014
      4.79747      2.74168      3.38484        -0.001793     -0.003996      0.000422
      4.75504      2.70455     10.24928        -0.000087     -0.000248      0.000435
      4.79408      2.72047     17.26587         0.001363     -0.008350     -0.000791
     -0.01264      5.55968      3.36489        -0.001607     -0.002296      0.000161
     -0.01153      5.59623     10.26136        -0.001222      0.004275     -0.000173
     -0.01499      5.53317     17.23489        -0.002159      0.003532     -0.002960
      3.68314      0.26303      1.65837        -0.004818      0.003489     -0.000008
      3.67688      0.24854      8.54838         0.004499      0.006074      0.000498
      3.67350      0.22410     15.48189         0.000616     -0.018742     -0.003062
      1.11055      8.03444      5.13461        -0.004200      0.003508      0.003583
      1.20261      7.99326     12.06003        -0.003406     -0.009173      0.008711
      1.10805      8.02157     18.96443        -0.003941     -0.009666     -0.000370
      7.50748      3.06489      1.68022        -0.007468     -0.009918      0.002611
      7.50546      3.05256      8.59412         0.006736     -0.010318      0.010969
      7.47057      3.06411     15.53157         0.012395      0.012371     -0.000696
     -2.70643      5.21909      5.10077        -0.018214     -0.006159      0.008523
     -2.76236      5.27216     12.00738        -0.004425     -0.000200      0.000831
     -2.72503      5.22407     18.94254         0.000354      0.001797     -0.004950
      3.16203      4.97809      1.67318         0.006132     -0.008376      0.000541
      3.14086      4.94116      8.58915         0.005578     -0.011155     -0.003349
      3.15216      4.94431     15.49280        -0.015686      0.006413      0.000911
      1.61732      3.30250      5.12239         0.007613     -0.005132      0.001970
      1.57926      3.16420     12.08266         0.015358      0.023837      0.036988
      1.62308      3.31243     18.95869        -0.005533     -0.002168     -0.004500
     -4.79126      8.23341      6.35023         0.000519      0.004902      0.005368
      0.14371      0.44096     13.01137        -0.005873     -0.010122      0.035920
      0.00209     -0.00504     20.14722        -0.002203     -0.004130     -0.004696
      0.00375     -0.00265      2.88335        -0.001569     -0.002381     -0.004415
      0.40186      1.09029     11.54141         0.008510      0.021355      0.034915
      4.76496      8.25485     16.71417         0.000827     -0.000901     -0.012835
      4.65854      8.03683      9.74676         0.030828      0.059730      0.031590
 -----------------------------------------------------------------------------------
    total drift:                                0.009801     -0.004253     -0.008761


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.73470508 eV

  energy  without entropy=     -941.73470508  energy(sigma->0) =     -941.73470508
 
 d Force = 0.8270406E-02[ 0.745E-02, 0.909E-02]  d Energy = 0.8335213E-02-0.648E-04
 d Force =-0.8208718E+00[-0.790E+00,-0.852E+00]  d Ewald  =-0.8206487E+00-0.223E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.48343     -2.77925     -0.16036
     -2.77925    -49.84697     -1.18300
     -0.16036     -1.18300    -48.81610
  FORCES: max atom, RMS     0.074269    0.013305
  FORCE total and by dimension    0.153446    0.059730
  Stress total and by dimension   85.068643   49.846972
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.114E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6932
 eigenvalue spectrum of G is  4.3881  4.9983


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61473.00 KBytes
  max/ min on nodes  :       5767.46       4785.01

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.51: real time   14.57


----------------------------------------- Iteration   96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.6855219E-03  (-0.5519259E-01)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8741006 magnetization 

 Broyden mixing:
  rms(total) = 0.15724E-01    rms(broyden)= 0.15638E-01
  rms(prec ) = 0.16018E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17327.96108901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09365108
  PAW double counting   =    101789.50680882  -101785.72932352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.89624900
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73539035 eV

  energy without entropy =     -941.73539035  energy(sigma->0) =     -941.73539035


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1282252E-02  (-0.1419243E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8740060 magnetization 

 Broyden mixing:
  rms(total) = 0.71057E-02    rms(broyden)= 0.70862E-02
  rms(prec ) = 0.74084E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9694
  0.9694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17327.99659774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09627938
  PAW double counting   =    101790.70958993  -101786.93285851
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.86389694
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73667260 eV

  energy without entropy =     -941.73667260  energy(sigma->0) =     -941.73667260


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  5118
 total energy-change (2. order) : 0.8794549E-04  (-0.4091687E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8739391 magnetization 

 Broyden mixing:
  rms(total) = 0.44253E-02    rms(broyden)= 0.44227E-02
  rms(prec ) = 0.46269E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6535
  1.0295  2.2774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17328.00504927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09681561
  PAW double counting   =    101790.78098111  -101787.00452746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.85561593
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73658466 eV

  energy without entropy =     -941.73658466  energy(sigma->0) =     -941.73658466


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4363
 total energy-change (2. order) : 0.1345354E-04  (-0.2600838E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8739434 magnetization 

 Broyden mixing:
  rms(total) = 0.14570E-02    rms(broyden)= 0.14554E-02
  rms(prec ) = 0.15436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3778
  2.2263  0.9536  0.9536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17328.01165926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09700801
  PAW double counting   =    101790.76719983  -101786.99049898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84943207
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73657120 eV

  energy without entropy =     -941.73657120  energy(sigma->0) =     -941.73657120


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5549
 total energy-change (2. order) : 0.6568662E-05  (-0.2117976E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8739014 magnetization 

 Broyden mixing:
  rms(total) = 0.64850E-03    rms(broyden)= 0.64834E-03
  rms(prec ) = 0.68102E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  2.3531  1.1920  1.1920  0.9149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17328.01561362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09726152
  PAW double counting   =    101790.78086083  -101787.00408734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84579731
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73656463 eV

  energy without entropy =     -941.73656463  energy(sigma->0) =     -941.73656463


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4652
 total energy-change (2. order) :-0.3123132E-06  (-0.1070345E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8738820 magnetization 

 Broyden mixing:
  rms(total) = 0.28133E-03    rms(broyden)= 0.28094E-03
  rms(prec ) = 0.29871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  2.5248  1.0258  1.0258  1.3315  1.3315

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17328.01787562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09737520
  PAW double counting   =    101790.77756904  -101787.00050135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84394350
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73656495 eV

  energy without entropy =     -941.73656495  energy(sigma->0) =     -941.73656495


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   96(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.96: real time    0.97

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.3165042E-07  (-0.2494686E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8738820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.81758920
  -Hartree energ DENC   =    -17328.01808567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09735888
  PAW double counting   =    101790.78708576  -101787.00977740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.84395784
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73656498 eV

  energy without entropy =     -941.73656498  energy(sigma->0) =     -941.73656498


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2385       2 -71.5286       3 -71.5941       4 -71.3399       5 -71.8489
       6 -71.2583       7 -71.2291       8 -71.4972       9 -71.6655      10 -71.3283
      11 -71.7835      12 -71.2513      13 -71.2344      14 -71.5243      15 -71.6308
      16 -71.3414      17 -71.8386      18 -71.2683      19 -71.2853      20 -71.8288
      21 -71.3447      22 -71.2090      23 -71.5954      24 -71.4678      25 -71.3103
      26 -71.8044      27 -71.3309      28 -71.2109      29 -71.6574      30 -71.4996
      31 -71.2867      32 -72.2661      33 -71.3633      34 -71.2056      35 -71.6016
      36 -71.4667      37 -71.4477      38 -71.7955      39 -71.7775      40 -71.5505
      41 -72.1074      42 -71.5335      43 -71.4405      44 -71.7484      45 -71.7939
      46 -71.5612      47 -72.0721      48 -71.5427      49 -71.4549      50 -71.7807
      51 -71.7500      52 -71.5311      53 -72.1480      54 -71.5364      55 -71.4316
      56 -71.7499      57 -71.7311      58 -71.5074      59 -72.1821      60 -71.5082
      61 -71.4238      62 -71.7503      63 -71.7444      64 -71.5145      65 -72.1302
      66 -71.5036      67 -71.4259      68 -71.7459      69 -71.7515      70 -71.5250
      71 -72.1680      72 -71.5150      73 -70.9018      74 -71.2823      75 -71.1960
      76 -70.9945      77 -73.8880      78 -70.9735      79 -44.2997      80 -44.7629
      81 -44.5263      82 -44.4137      83 -45.3010      84 -44.4121      85 -44.3067
      86 -44.5863      87 -44.6019      88 -44.4049      89 -44.9926      90 -44.3719
      91 -44.3052      92 -44.6030      93 -44.6234      94 -44.3950      95 -45.1378
      96 -44.3710      97 -44.8468      98 -45.0549      99 -44.6437     100 -44.6868
     101 -45.0397     102 -44.5743     103 -44.6642     104 -45.1154     105 -44.7822
     106 -44.5631     107 -44.9788     108 -44.7397     109 -86.2675     110 -86.5941
     111 -86.5707     112 -86.3530     113 -86.9262     114 -86.3468     115 -86.2647
     116 -86.6084     117 -86.5974     118 -86.3584     119 -86.8811     120 -86.3418
     121 -86.2624     122 -86.5922     123 -86.5945     124 -86.3650     125 -87.0226
     126 -86.3562     127 -35.7222     128 -37.7873     129 -35.6840     130 -35.6295
     131 -36.5135     132 -35.8807     133 -36.1163
 
 
 
 E-fermi :   2.3160     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2850      2.00000
      3     -36.2241      2.00000
      4     -36.1767      2.00000
      5     -36.1569      2.00000
      6     -36.1351      2.00000
      7     -36.1052      2.00000
      8     -35.9541      2.00000
      9     -35.8974      2.00000
     10     -35.8803      2.00000
     11     -35.8575      2.00000
     12     -35.8145      2.00000
     13     -35.7734      2.00000
     14     -35.7558      2.00000
     15     -35.7468      2.00000
     16     -35.7308      2.00000
     17     -35.7281      2.00000
     18     -35.7148      2.00000
     19     -35.6929      2.00000
     20     -35.6829      2.00000
     21     -35.6602      2.00000
     22     -35.5382      2.00000
     23     -35.5351      2.00000
     24     -35.5282      2.00000
     25     -35.5186      2.00000
     26     -35.4982      2.00000
     27     -35.4964      2.00000
     28     -35.4319      2.00000
     29     -35.4296      2.00000
     30     -35.4241      2.00000
     31     -18.8149      2.00000
     32     -18.6473      2.00000
     33     -18.6016      2.00000
     34     -18.4307      2.00000
     35     -18.3553      2.00000
     36     -18.3151      2.00000
     37     -18.3076      2.00000
     38     -18.2812      2.00000
     39     -18.2392      2.00000
     40     -18.2240      2.00000
     41     -18.0926      2.00000
     42     -18.0782      2.00000
     43     -18.0418      2.00000
     44     -18.0354      2.00000
     45     -18.0200      2.00000
     46     -18.0134      2.00000
     47     -17.9646      2.00000
     48     -17.8847      2.00000
     49     -17.8817      2.00000
     50     -17.7017      2.00000
     51     -17.6143      2.00000
     52     -17.5713      2.00000
     53     -17.5331      2.00000
     54     -17.5028      2.00000
     55     -17.4569      2.00000
     56     -17.4415      2.00000
     57     -17.4151      2.00000
     58     -17.3689      2.00000
     59     -17.3558      2.00000
     60     -17.3498      2.00000
     61     -17.3069      2.00000
     62     -17.2915      2.00000
     63     -17.2808      2.00000
     64     -17.2674      2.00000
     65     -17.2329      2.00000
     66     -17.2012      2.00000
     67     -17.1918      2.00000
     68     -17.1857      2.00000
     69     -17.1769      2.00000
     70     -17.1747      2.00000
     71     -17.1575      2.00000
     72     -17.1346      2.00000
     73     -17.1084      2.00000
     74     -17.0948      2.00000
     75     -17.0752      2.00000
     76     -17.0591      2.00000
     77     -17.0552      2.00000
     78     -17.0493      2.00000
     79     -17.0485      2.00000
     80     -17.0369      2.00000
     81     -17.0084      2.00000
     82     -17.0032      2.00000
     83     -16.9968      2.00000
     84     -16.9912      2.00000
     85     -16.9741      2.00000
     86     -16.9673      2.00000
     87     -16.9530      2.00000
     88     -16.9486      2.00000
     89     -16.9434      2.00000
     90     -16.9355      2.00000
     91     -16.9071      2.00000
     92     -16.9009      2.00000
     93     -16.8900      2.00000
     94     -16.8856      2.00000
     95     -16.8808      2.00000
     96     -16.8777      2.00000
     97     -16.8645      2.00000
     98     -16.8471      2.00000
     99     -16.8334      2.00000
    100     -16.8269      2.00000
    101     -16.8215      2.00000
    102     -16.8192      2.00000
    103     -16.8174      2.00000
    104     -16.7883      2.00000
    105     -16.7751      2.00000
    106     -16.7687      2.00000
    107     -16.7632      2.00000
    108     -16.7581      2.00000
    109     -16.7555      2.00000
    110     -16.7304      2.00000
    111     -16.7228      2.00000
    112     -16.7071      2.00000
    113     -16.6922      2.00000
    114     -16.6890      2.00000
    115     -16.6871      2.00000
    116     -16.6780      2.00000
    117     -16.6714      2.00000
    118     -16.6659      2.00000
    119     -16.6625      2.00000
    120     -16.6540      2.00000
    121     -16.6371      2.00000
    122     -16.6310      2.00000
    123     -16.6001      2.00000
    124     -16.5956      2.00000
    125     -16.5723      2.00000
    126     -16.5642      2.00000
    127     -16.5555      2.00000
    128     -16.5527      2.00000
    129     -16.5483      2.00000
    130     -16.5388      2.00000
    131     -16.5373      2.00000
    132     -16.4621      2.00000
    133     -16.4578      2.00000
    134     -16.4419      2.00000
    135     -16.4295      2.00000
    136     -16.4248      2.00000
    137     -16.3965      2.00000
    138     -16.3428      2.00000
    139     -16.3393      2.00000
    140     -15.8669      2.00000
    141     -15.7433      2.00000
    142     -15.7431      2.00000
    143     -15.7102      2.00000
    144     -15.5912      2.00000
    145     -15.5577      2.00000
    146     -15.5347      2.00000
    147     -15.4717      2.00000
    148     -15.4284      2.00000
    149     -15.4075      2.00000
    150     -15.3849      2.00000
    151     -15.3792      2.00000
    152     -15.3664      2.00000
    153     -15.3613      2.00000
    154     -15.3534      2.00000
    155     -15.3060      2.00000
    156     -15.2729      2.00000
    157     -15.2674      2.00000
    158     -15.2270      2.00000
    159     -15.2195      2.00000
    160     -15.2066      2.00000
    161     -15.2025      2.00000
    162     -15.1909      2.00000
    163     -15.1785      2.00000
    164     -15.1768      2.00000
    165     -15.1595      2.00000
    166     -15.1521      2.00000
    167     -15.1452      2.00000
    168     -15.1316      2.00000
    169     -15.1252      2.00000
    170     -15.0921      2.00000
    171     -15.0832      2.00000
    172     -15.0691      2.00000
    173     -15.0592      2.00000
    174     -15.0546      2.00000
    175     -15.0254      2.00000
    176     -14.9774      2.00000
    177     -14.9744      2.00000
    178     -14.9667      2.00000
    179     -14.9575      2.00000
    180     -14.9516      2.00000
    181     -14.9472      2.00000
    182     -14.9346      2.00000
    183     -14.9295      2.00000
    184     -14.9273      2.00000
    185     -14.8912      2.00000
    186     -14.8534      2.00000
    187     -14.8494      2.00000
    188     -14.8394      2.00000
    189     -14.8343      2.00000
    190     -14.8334      2.00000
    191     -14.8124      2.00000
    192     -14.7583      2.00000
    193     -14.7538      2.00000
    194     -14.7430      2.00000
    195     -14.7396      2.00000
    196     -14.5665      2.00000
    197     -14.5400      2.00000
    198     -14.4499      2.00000
    199      -6.4980      2.00000
    200      -5.5342      2.00000
    201      -5.2798      2.00000
    202      -5.2270      2.00000
    203      -5.1551      2.00000
    204      -5.1221      2.00000
    205      -4.9768      2.00000
    206      -4.9511      2.00000
    207      -4.9396      2.00000
    208      -4.9248      2.00000
    209      -4.9106      2.00000
    210      -4.8146      2.00000
    211      -4.7357      2.00000
    212      -4.7286      2.00000
    213      -4.6809      2.00000
    214      -4.6710      2.00000
    215      -4.6426      2.00000
    216      -4.5876      2.00000
    217      -4.5863      2.00000
    218      -3.6047      2.00000
    219      -3.3850      2.00000
    220      -3.3284      2.00000
    221      -3.2341      2.00000
    222      -3.1885      2.00000
    223      -3.0937      2.00000
    224      -3.0807      2.00000
    225      -3.0682      2.00000
    226      -3.0430      2.00000
    227      -3.0223      2.00000
    228      -3.0187      2.00000
    229      -2.9820      2.00000
    230      -2.9309      2.00000
    231      -2.9175      2.00000
    232      -2.8909      2.00000
    233      -2.8820      2.00000
    234      -2.8437      2.00000
    235      -2.8342      2.00000
    236      -2.8290      2.00000
    237      -2.8185      2.00000
    238      -2.8137      2.00000
    239      -2.7877      2.00000
    240      -2.7714      2.00000
    241      -2.7551      2.00000
    242      -2.7442      2.00000
    243      -2.7269      2.00000
    244      -2.7120      2.00000
    245      -2.6624      2.00000
    246      -2.6610      2.00000
    247      -2.6393      2.00000
    248      -2.6339      2.00000
    249      -2.6208      2.00000
    250      -2.6129      2.00000
    251      -2.6005      2.00000
    252      -2.5577      2.00000
    253      -2.5487      2.00000
    254      -2.5294      2.00000
    255      -2.5236      2.00000
    256      -2.5221      2.00000
    257      -2.4716      2.00000
    258      -2.4597      2.00000
    259      -2.4414      2.00000
    260      -2.4365      2.00000
    261      -2.3617      2.00000
    262      -2.3538      2.00000
    263      -2.3495      2.00000
    264      -2.3423      2.00000
    265      -2.3325      2.00000
    266      -2.3202      2.00000
    267      -2.2953      2.00000
    268      -2.2923      2.00000
    269      -2.2909      2.00000
    270      -2.2121      2.00000
    271      -2.1942      2.00000
    272      -2.1894      2.00000
    273      -2.1659      2.00000
    274      -2.1641      2.00000
    275      -2.0873      2.00000
    276      -1.9355      2.00000
    277      -1.6299      2.00000
    278      -1.4706      2.00000
    279      -1.3556      2.00000
    280      -1.2830      2.00000
    281      -1.1371      2.00000
    282      -1.0680      2.00000
    283      -1.0420      2.00000
    284      -0.9989      2.00000
    285      -0.9449      2.00000
    286      -0.8977      2.00000
    287      -0.8941      2.00000
    288      -0.8640      2.00000
    289      -0.8402      2.00000
    290      -0.8247      2.00000
    291      -0.7943      2.00000
    292      -0.7491      2.00000
    293      -0.7269      2.00000
    294      -0.7125      2.00000
    295      -0.6993      2.00000
    296      -0.6759      2.00000
    297      -0.6329      2.00000
    298      -0.6204      2.00000
    299      -0.6064      2.00000
    300      -0.5996      2.00000
    301      -0.5801      2.00000
    302      -0.5746      2.00000
    303      -0.5383      2.00000
    304      -0.5226      2.00000
    305      -0.5175      2.00000
    306      -0.5142      2.00000
    307      -0.4559      2.00000
    308      -0.4418      2.00000
    309      -0.4282      2.00000
    310      -0.4178      2.00000
    311      -0.4080      2.00000
    312      -0.4020      2.00000
    313      -0.3949      2.00000
    314      -0.3852      2.00000
    315      -0.3771      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2920      2.00000
    319      -0.2796      2.00000
    320      -0.2757      2.00000
    321      -0.2502      2.00000
    322      -0.2454      2.00000
    323      -0.2378      2.00000
    324      -0.2339      2.00000
    325      -0.1808      2.00000
    326      -0.1781      2.00000
    327      -0.1678      2.00000
    328      -0.1284      2.00000
    329      -0.1159      2.00000
    330      -0.1108      2.00000
    331      -0.1036      2.00000
    332      -0.1003      2.00000
    333      -0.0885      2.00000
    334      -0.0829      2.00000
    335      -0.0337      2.00000
    336      -0.0132      2.00000
    337      -0.0016      2.00000
    338       0.0097      2.00000
    339       0.0925      2.00000
    340       0.1062      2.00000
    341       0.1106      2.00000
    342       0.1230      2.00000
    343       0.1416      2.00000
    344       0.1572      2.00000
    345       0.1965      2.00000
    346       0.2018      2.00000
    347       0.2179      2.00000
    348       0.2242      2.00000
    349       0.2509      2.00000
    350       0.2580      2.00000
    351       0.2670      2.00000
    352       0.2904      2.00000
    353       0.3028      2.00000
    354       0.3172      2.00000
    355       0.3690      2.00000
    356       0.3755      2.00000
    357       0.3987      2.00000
    358       0.4027      2.00000
    359       0.4155      2.00000
    360       0.4303      2.00000
    361       0.4439      2.00000
    362       0.4471      2.00000
    363       0.5167      2.00000
    364       0.5178      2.00000
    365       0.5709      2.00000
    366       0.6492      2.00000
    367       0.6500      2.00000
    368       0.7265      2.00000
    369       0.7772      2.00000
    370       0.8183      2.00000
    371       0.8508      2.00000
    372       0.8791      2.00000
    373       0.8907      2.00000
    374       0.9150      2.00000
    375       0.9501      2.00000
    376       0.9769      2.00000
    377       0.9893      2.00000
    378       1.0101      2.00000
    379       1.0338      2.00000
    380       1.0707      2.00000
    381       1.0992      2.00000
    382       1.1175      2.00000
    383       1.1349      2.00000
    384       1.1446      2.00000
    385       1.1587      2.00000
    386       1.1631      2.00000
    387       1.2152      2.00000
    388       1.2238      2.00000
    389       1.2350      2.00000
    390       1.2442      2.00000
    391       1.2593      2.00000
    392       1.2695      2.00000
    393       1.2766      2.00000
    394       1.2831      2.00000
    395       1.3279      2.00000
    396       1.3388      2.00000
    397       1.3808      2.00000
    398       1.3935      2.00000
    399       1.4224      2.00000
    400       1.4379      2.00000
    401       1.4448      2.00000
    402       1.4576      2.00000
    403       1.4648      2.00000
    404       1.4710      2.00000
    405       1.4799      2.00000
    406       1.4987      2.00000
    407       1.5043      2.00000
    408       1.5394      2.00000
    409       1.5550      2.00000
    410       1.5585      2.00000
    411       1.5776      2.00000
    412       1.5834      2.00000
    413       1.6006      2.00000
    414       1.6098      2.00000
    415       1.6497      2.00000
    416       1.6509      2.00000
    417       1.6636      2.00000
    418       1.6878      2.00000
    419       1.7149      2.00000
    420       1.7442      2.00000
    421       1.7509      2.00000
    422       1.7839      2.00000
    423       1.8063      2.00000
    424       1.8129      2.00000
    425       1.8339      2.00000
    426       1.8793      2.00000
    427       1.9107      2.00000
    428       1.9153      2.00000
    429       1.9239      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0121      2.00000
    433       6.8226      0.00000
    434       7.6204      0.00000
    435       7.7404      0.00000
    436       8.0457      0.00000
    437       8.1405      0.00000
    438       8.1844      0.00000
    439       8.2183      0.00000
    440       8.4025      0.00000
    441       8.4593      0.00000
    442       8.5048      0.00000
    443       8.5311      0.00000
    444       8.5549      0.00000
    445       8.5668      0.00000
    446       8.5724      0.00000
    447       8.6088      0.00000
    448       8.6690      0.00000
    449       8.6793      0.00000
    450       8.7113      0.00000
    451       8.7144      0.00000
    452       8.7460      0.00000
    453       8.7655      0.00000
    454       8.7754      0.00000
    455       8.8409      0.00000
    456       8.8471      0.00000
    457       8.8549      0.00000
    458       8.8670      0.00000
    459       8.9038      0.00000
    460       8.9329      0.00000
    461       8.9390      0.00000
    462       8.9539      0.00000
    463       8.9568      0.00000
    464       8.9796      0.00000
    465       8.9843      0.00000
    466       8.9991      0.00000
    467       9.0415      0.00000
    468       9.0720      0.00000
    469       9.1152      0.00000
    470       9.1241      0.00000
    471       9.1429      0.00000
    472       9.1708      0.00000
    473       9.1815      0.00000
    474       9.2054      0.00000
    475       9.2198      0.00000
    476       9.2329      0.00000
    477       9.2654      0.00000
    478       9.2758      0.00000
    479       9.2880      0.00000
    480       9.3056      0.00000
    481       9.3146      0.00000
    482       9.3192      0.00000
    483       9.3348      0.00000
    484       9.3468      0.00000
    485       9.3675      0.00000
    486       9.3867      0.00000
    487       9.4024      0.00000
    488       9.4282      0.00000
    489       9.4438      0.00000
    490       9.4525      0.00000
    491       9.4638      0.00000
    492       9.4775      0.00000
    493       9.4938      0.00000
    494       9.4991      0.00000
    495       9.5127      0.00000
    496       9.5247      0.00000
    497       9.5364      0.00000
    498       9.5514      0.00000
    499       9.5825      0.00000
    500       9.5922      0.00000
    501       9.6010      0.00000
    502       9.6237      0.00000
    503       9.6286      0.00000
    504       9.6493      0.00000
    505       9.6619      0.00000
    506       9.6778      0.00000
    507       9.6785      0.00000
    508       9.6934      0.00000
    509       9.7096      0.00000
    510       9.7285      0.00000
    511       9.7344      0.00000
    512       9.7491      0.00000
    513       9.7636      0.00000
    514       9.7819      0.00000
    515       9.8006      0.00000
    516       9.8094      0.00000
    517       9.8143      0.00000
    518       9.8383      0.00000
    519       9.8579      0.00000
    520       9.8623      0.00000
    521       9.8748      0.00000
    522       9.8909      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2850      2.00000
      3     -36.2241      2.00000
      4     -36.1767      2.00000
      5     -36.1569      2.00000
      6     -36.1351      2.00000
      7     -36.1052      2.00000
      8     -35.9541      2.00000
      9     -35.8974      2.00000
     10     -35.8803      2.00000
     11     -35.8575      2.00000
     12     -35.8145      2.00000
     13     -35.7734      2.00000
     14     -35.7558      2.00000
     15     -35.7468      2.00000
     16     -35.7308      2.00000
     17     -35.7281      2.00000
     18     -35.7148      2.00000
     19     -35.6929      2.00000
     20     -35.6829      2.00000
     21     -35.6602      2.00000
     22     -35.5382      2.00000
     23     -35.5351      2.00000
     24     -35.5282      2.00000
     25     -35.5186      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4319      2.00000
     29     -35.4296      2.00000
     30     -35.4241      2.00000
     31     -18.8383      2.00000
     32     -18.6931      2.00000
     33     -18.5529      2.00000
     34     -18.3777      2.00000
     35     -18.3723      2.00000
     36     -18.3282      2.00000
     37     -18.3164      2.00000
     38     -18.2519      2.00000
     39     -18.2424      2.00000
     40     -18.1960      2.00000
     41     -18.1115      2.00000
     42     -18.1035      2.00000
     43     -18.0480      2.00000
     44     -18.0336      2.00000
     45     -18.0096      2.00000
     46     -17.9932      2.00000
     47     -17.9796      2.00000
     48     -17.9097      2.00000
     49     -17.8523      2.00000
     50     -17.6741      2.00000
     51     -17.6472      2.00000
     52     -17.5395      2.00000
     53     -17.5263      2.00000
     54     -17.5087      2.00000
     55     -17.4774      2.00000
     56     -17.4539      2.00000
     57     -17.3912      2.00000
     58     -17.3773      2.00000
     59     -17.3420      2.00000
     60     -17.3318      2.00000
     61     -17.3186      2.00000
     62     -17.3067      2.00000
     63     -17.2878      2.00000
     64     -17.2348      2.00000
     65     -17.2168      2.00000
     66     -17.2080      2.00000
     67     -17.2028      2.00000
     68     -17.1904      2.00000
     69     -17.1801      2.00000
     70     -17.1649      2.00000
     71     -17.1572      2.00000
     72     -17.1465      2.00000
     73     -17.1229      2.00000
     74     -17.1123      2.00000
     75     -17.0814      2.00000
     76     -17.0702      2.00000
     77     -17.0625      2.00000
     78     -17.0413      2.00000
     79     -17.0366      2.00000
     80     -17.0237      2.00000
     81     -17.0180      2.00000
     82     -17.0093      2.00000
     83     -16.9973      2.00000
     84     -16.9897      2.00000
     85     -16.9807      2.00000
     86     -16.9656      2.00000
     87     -16.9623      2.00000
     88     -16.9552      2.00000
     89     -16.9433      2.00000
     90     -16.9278      2.00000
     91     -16.9188      2.00000
     92     -16.9142      2.00000
     93     -16.8976      2.00000
     94     -16.8938      2.00000
     95     -16.8831      2.00000
     96     -16.8606      2.00000
     97     -16.8540      2.00000
     98     -16.8469      2.00000
     99     -16.8411      2.00000
    100     -16.8236      2.00000
    101     -16.8192      2.00000
    102     -16.8078      2.00000
    103     -16.8062      2.00000
    104     -16.7914      2.00000
    105     -16.7821      2.00000
    106     -16.7718      2.00000
    107     -16.7600      2.00000
    108     -16.7578      2.00000
    109     -16.7462      2.00000
    110     -16.7416      2.00000
    111     -16.7293      2.00000
    112     -16.7114      2.00000
    113     -16.7064      2.00000
    114     -16.7020      2.00000
    115     -16.6910      2.00000
    116     -16.6899      2.00000
    117     -16.6725      2.00000
    118     -16.6688      2.00000
    119     -16.6485      2.00000
    120     -16.6323      2.00000
    121     -16.6248      2.00000
    122     -16.6192      2.00000
    123     -16.5981      2.00000
    124     -16.5880      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5669      2.00000
    128     -16.5531      2.00000
    129     -16.5467      2.00000
    130     -16.5368      2.00000
    131     -16.5284      2.00000
    132     -16.4804      2.00000
    133     -16.4653      2.00000
    134     -16.4342      2.00000
    135     -16.4262      2.00000
    136     -16.4021      2.00000
    137     -16.3948      2.00000
    138     -16.3620      2.00000
    139     -16.3350      2.00000
    140     -15.8561      2.00000
    141     -15.7671      2.00000
    142     -15.7476      2.00000
    143     -15.6670      2.00000
    144     -15.5789      2.00000
    145     -15.5487      2.00000
    146     -15.5204      2.00000
    147     -15.4976      2.00000
    148     -15.4560      2.00000
    149     -15.4061      2.00000
    150     -15.3883      2.00000
    151     -15.3775      2.00000
    152     -15.3646      2.00000
    153     -15.3597      2.00000
    154     -15.3415      2.00000
    155     -15.3004      2.00000
    156     -15.2886      2.00000
    157     -15.2767      2.00000
    158     -15.2449      2.00000
    159     -15.2147      2.00000
    160     -15.2066      2.00000
    161     -15.2013      2.00000
    162     -15.1960      2.00000
    163     -15.1891      2.00000
    164     -15.1796      2.00000
    165     -15.1724      2.00000
    166     -15.1664      2.00000
    167     -15.1488      2.00000
    168     -15.1379      2.00000
    169     -15.1086      2.00000
    170     -15.0941      2.00000
    171     -15.0761      2.00000
    172     -15.0677      2.00000
    173     -15.0487      2.00000
    174     -15.0396      2.00000
    175     -15.0310      2.00000
    176     -15.0078      2.00000
    177     -14.9956      2.00000
    178     -14.9855      2.00000
    179     -14.9768      2.00000
    180     -14.9552      2.00000
    181     -14.9340      2.00000
    182     -14.9216      2.00000
    183     -14.9115      2.00000
    184     -14.8946      2.00000
    185     -14.8813      2.00000
    186     -14.8673      2.00000
    187     -14.8554      2.00000
    188     -14.8458      2.00000
    189     -14.8257      2.00000
    190     -14.8213      2.00000
    191     -14.7911      2.00000
    192     -14.7669      2.00000
    193     -14.7536      2.00000
    194     -14.7339      2.00000
    195     -14.7217      2.00000
    196     -14.5540      2.00000
    197     -14.5304      2.00000
    198     -14.4530      2.00000
    199      -6.5053      2.00000
    200      -5.4297      2.00000
    201      -5.3392      2.00000
    202      -5.2475      2.00000
    203      -5.0852      2.00000
    204      -5.0778      2.00000
    205      -4.9949      2.00000
    206      -4.9773      2.00000
    207      -4.9509      2.00000
    208      -4.9298      2.00000
    209      -4.8825      2.00000
    210      -4.8022      2.00000
    211      -4.7881      2.00000
    212      -4.7448      2.00000
    213      -4.6982      2.00000
    214      -4.6770      2.00000
    215      -4.6642      2.00000
    216      -4.6014      2.00000
    217      -4.5334      2.00000
    218      -3.7311      2.00000
    219      -3.4740      2.00000
    220      -3.3805      2.00000
    221      -3.2600      2.00000
    222      -3.2057      2.00000
    223      -3.1515      2.00000
    224      -3.1324      2.00000
    225      -3.1075      2.00000
    226      -3.0919      2.00000
    227      -3.0590      2.00000
    228      -3.0145      2.00000
    229      -3.0000      2.00000
    230      -2.9590      2.00000
    231      -2.9571      2.00000
    232      -2.9445      2.00000
    233      -2.9352      2.00000
    234      -2.9020      2.00000
    235      -2.8541      2.00000
    236      -2.8366      2.00000
    237      -2.7941      2.00000
    238      -2.7721      2.00000
    239      -2.7693      2.00000
    240      -2.7391      2.00000
    241      -2.7288      2.00000
    242      -2.7211      2.00000
    243      -2.7082      2.00000
    244      -2.6979      2.00000
    245      -2.6901      2.00000
    246      -2.6701      2.00000
    247      -2.6476      2.00000
    248      -2.6334      2.00000
    249      -2.6203      2.00000
    250      -2.5917      2.00000
    251      -2.5834      2.00000
    252      -2.5796      2.00000
    253      -2.5657      2.00000
    254      -2.5322      2.00000
    255      -2.5112      2.00000
    256      -2.4879      2.00000
    257      -2.4802      2.00000
    258      -2.4430      2.00000
    259      -2.4158      2.00000
    260      -2.3933      2.00000
    261      -2.3867      2.00000
    262      -2.3723      2.00000
    263      -2.3427      2.00000
    264      -2.3335      2.00000
    265      -2.2905      2.00000
    266      -2.2807      2.00000
    267      -2.2533      2.00000
    268      -2.2173      2.00000
    269      -2.2014      2.00000
    270      -2.1888      2.00000
    271      -2.1750      2.00000
    272      -2.1472      2.00000
    273      -2.1195      2.00000
    274      -2.0807      2.00000
    275      -2.0226      2.00000
    276      -1.9374      2.00000
    277      -1.6225      2.00000
    278      -1.5046      2.00000
    279      -1.2212      2.00000
    280      -1.1429      2.00000
    281      -1.0893      2.00000
    282      -1.0440      2.00000
    283      -1.0051      2.00000
    284      -0.9912      2.00000
    285      -0.9606      2.00000
    286      -0.8678      2.00000
    287      -0.8515      2.00000
    288      -0.8399      2.00000
    289      -0.8079      2.00000
    290      -0.7823      2.00000
    291      -0.7707      2.00000
    292      -0.7412      2.00000
    293      -0.7332      2.00000
    294      -0.7192      2.00000
    295      -0.6923      2.00000
    296      -0.6824      2.00000
    297      -0.6738      2.00000
    298      -0.6396      2.00000
    299      -0.6207      2.00000
    300      -0.6078      2.00000
    301      -0.5872      2.00000
    302      -0.5577      2.00000
    303      -0.5519      2.00000
    304      -0.5458      2.00000
    305      -0.5308      2.00000
    306      -0.4907      2.00000
    307      -0.4632      2.00000
    308      -0.4602      2.00000
    309      -0.4451      2.00000
    310      -0.4257      2.00000
    311      -0.4034      2.00000
    312      -0.3787      2.00000
    313      -0.3684      2.00000
    314      -0.3648      2.00000
    315      -0.3454      2.00000
    316      -0.3341      2.00000
    317      -0.3053      2.00000
    318      -0.3019      2.00000
    319      -0.2896      2.00000
    320      -0.2829      2.00000
    321      -0.2614      2.00000
    322      -0.2350      2.00000
    323      -0.2302      2.00000
    324      -0.2241      2.00000
    325      -0.2180      2.00000
    326      -0.1952      2.00000
    327      -0.1804      2.00000
    328      -0.1647      2.00000
    329      -0.1561      2.00000
    330      -0.1346      2.00000
    331      -0.1182      2.00000
    332      -0.1178      2.00000
    333      -0.0839      2.00000
    334      -0.0740      2.00000
    335      -0.0519      2.00000
    336      -0.0230      2.00000
    337       0.0025      2.00000
    338       0.0108      2.00000
    339       0.0306      2.00000
    340       0.0425      2.00000
    341       0.0629      2.00000
    342       0.0776      2.00000
    343       0.0861      2.00000
    344       0.1204      2.00000
    345       0.1509      2.00000
    346       0.1749      2.00000
    347       0.2054      2.00000
    348       0.2146      2.00000
    349       0.2287      2.00000
    350       0.2348      2.00000
    351       0.2594      2.00000
    352       0.2794      2.00000
    353       0.3047      2.00000
    354       0.3316      2.00000
    355       0.3462      2.00000
    356       0.3793      2.00000
    357       0.4114      2.00000
    358       0.4223      2.00000
    359       0.4623      2.00000
    360       0.4756      2.00000
    361       0.4891      2.00000
    362       0.5318      2.00000
    363       0.5478      2.00000
    364       0.5587      2.00000
    365       0.6533      2.00000
    366       0.6748      2.00000
    367       0.6826      2.00000
    368       0.7034      2.00000
    369       0.7209      2.00000
    370       0.7534      2.00000
    371       0.8293      2.00000
    372       0.8581      2.00000
    373       0.9085      2.00000
    374       0.9225      2.00000
    375       0.9742      2.00000
    376       1.0061      2.00000
    377       1.0199      2.00000
    378       1.0469      2.00000
    379       1.0564      2.00000
    380       1.0901      2.00000
    381       1.1049      2.00000
    382       1.1160      2.00000
    383       1.1597      2.00000
    384       1.1644      2.00000
    385       1.1922      2.00000
    386       1.2001      2.00000
    387       1.2208      2.00000
    388       1.2389      2.00000
    389       1.2528      2.00000
    390       1.2645      2.00000
    391       1.2730      2.00000
    392       1.2867      2.00000
    393       1.2890      2.00000
    394       1.3209      2.00000
    395       1.3375      2.00000
    396       1.3478      2.00000
    397       1.3682      2.00000
    398       1.3781      2.00000
    399       1.4000      2.00000
    400       1.4023      2.00000
    401       1.4160      2.00000
    402       1.4336      2.00000
    403       1.4445      2.00000
    404       1.4712      2.00000
    405       1.4724      2.00000
    406       1.4826      2.00000
    407       1.4981      2.00000
    408       1.5103      2.00000
    409       1.5146      2.00000
    410       1.5452      2.00000
    411       1.5521      2.00000
    412       1.5704      2.00000
    413       1.6004      2.00000
    414       1.6118      2.00000
    415       1.6145      2.00000
    416       1.6267      2.00000
    417       1.6485      2.00000
    418       1.6521      2.00000
    419       1.6959      2.00000
    420       1.6985      2.00000
    421       1.7151      2.00000
    422       1.7459      2.00000
    423       1.7670      2.00000
    424       1.7861      2.00000
    425       1.7999      2.00000
    426       1.8222      2.00000
    427       1.8324      2.00000
    428       1.8777      2.00000
    429       1.9339      2.00000
    430       1.9678      2.00000
    431       1.9917      2.00000
    432       2.0465      2.00000
    433       7.2495      0.00000
    434       7.9411      0.00000
    435       8.0062      0.00000
    436       8.0736      0.00000
    437       8.0807      0.00000
    438       8.1598      0.00000
    439       8.2320      0.00000
    440       8.3542      0.00000
    441       8.4024      0.00000
    442       8.4408      0.00000
    443       8.4708      0.00000
    444       8.5172      0.00000
    445       8.5710      0.00000
    446       8.5966      0.00000
    447       8.6140      0.00000
    448       8.6275      0.00000
    449       8.6597      0.00000
    450       8.6720      0.00000
    451       8.7155      0.00000
    452       8.7428      0.00000
    453       8.7707      0.00000
    454       8.7992      0.00000
    455       8.8197      0.00000
    456       8.8273      0.00000
    457       8.8640      0.00000
    458       8.8862      0.00000
    459       8.9094      0.00000
    460       8.9101      0.00000
    461       8.9500      0.00000
    462       8.9840      0.00000
    463       8.9985      0.00000
    464       9.0051      0.00000
    465       9.0294      0.00000
    466       9.0442      0.00000
    467       9.0738      0.00000
    468       9.0914      0.00000
    469       9.1060      0.00000
    470       9.1228      0.00000
    471       9.1476      0.00000
    472       9.1627      0.00000
    473       9.1807      0.00000
    474       9.2041      0.00000
    475       9.2152      0.00000
    476       9.2275      0.00000
    477       9.2341      0.00000
    478       9.2578      0.00000
    479       9.2608      0.00000
    480       9.2711      0.00000
    481       9.3023      0.00000
    482       9.3146      0.00000
    483       9.3290      0.00000
    484       9.3384      0.00000
    485       9.3634      0.00000
    486       9.3759      0.00000
    487       9.3959      0.00000
    488       9.4036      0.00000
    489       9.4135      0.00000
    490       9.4178      0.00000
    491       9.4372      0.00000
    492       9.4426      0.00000
    493       9.4633      0.00000
    494       9.4744      0.00000
    495       9.5024      0.00000
    496       9.5117      0.00000
    497       9.5276      0.00000
    498       9.5380      0.00000
    499       9.5518      0.00000
    500       9.5695      0.00000
    501       9.5765      0.00000
    502       9.6002      0.00000
    503       9.6060      0.00000
    504       9.6166      0.00000
    505       9.6230      0.00000
    506       9.6371      0.00000
    507       9.6440      0.00000
    508       9.6604      0.00000
    509       9.6760      0.00000
    510       9.6869      0.00000
    511       9.7034      0.00000
    512       9.7098      0.00000
    513       9.7126      0.00000
    514       9.7346      0.00000
    515       9.7680      0.00000
    516       9.7853      0.00000
    517       9.8063      0.00000
    518       9.8184      0.00000
    519       9.8394      0.00000
    520       9.8525      0.00000
    521       9.8542      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2850      2.00000
      3     -36.2241      2.00000
      4     -36.1767      2.00000
      5     -36.1569      2.00000
      6     -36.1352      2.00000
      7     -36.1052      2.00000
      8     -35.9541      2.00000
      9     -35.8974      2.00000
     10     -35.8803      2.00000
     11     -35.8575      2.00000
     12     -35.8145      2.00000
     13     -35.7734      2.00000
     14     -35.7558      2.00000
     15     -35.7468      2.00000
     16     -35.7308      2.00000
     17     -35.7281      2.00000
     18     -35.7147      2.00000
     19     -35.6929      2.00000
     20     -35.6829      2.00000
     21     -35.6602      2.00000
     22     -35.5382      2.00000
     23     -35.5351      2.00000
     24     -35.5282      2.00000
     25     -35.5186      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4319      2.00000
     29     -35.4296      2.00000
     30     -35.4241      2.00000
     31     -18.8441      2.00000
     32     -18.6526      2.00000
     33     -18.5960      2.00000
     34     -18.3756      2.00000
     35     -18.3701      2.00000
     36     -18.3284      2.00000
     37     -18.3099      2.00000
     38     -18.2624      2.00000
     39     -18.2271      2.00000
     40     -18.2075      2.00000
     41     -18.1168      2.00000
     42     -18.1029      2.00000
     43     -18.0406      2.00000
     44     -18.0279      2.00000
     45     -18.0154      2.00000
     46     -17.9923      2.00000
     47     -17.9835      2.00000
     48     -17.9162      2.00000
     49     -17.8493      2.00000
     50     -17.6547      2.00000
     51     -17.6283      2.00000
     52     -17.5748      2.00000
     53     -17.5258      2.00000
     54     -17.4867      2.00000
     55     -17.4655      2.00000
     56     -17.4370      2.00000
     57     -17.4238      2.00000
     58     -17.3940      2.00000
     59     -17.3606      2.00000
     60     -17.3354      2.00000
     61     -17.3171      2.00000
     62     -17.3006      2.00000
     63     -17.2690      2.00000
     64     -17.2257      2.00000
     65     -17.2217      2.00000
     66     -17.2149      2.00000
     67     -17.2116      2.00000
     68     -17.1942      2.00000
     69     -17.1848      2.00000
     70     -17.1701      2.00000
     71     -17.1647      2.00000
     72     -17.1324      2.00000
     73     -17.1200      2.00000
     74     -17.1027      2.00000
     75     -17.0799      2.00000
     76     -17.0679      2.00000
     77     -17.0560      2.00000
     78     -17.0438      2.00000
     79     -17.0338      2.00000
     80     -17.0263      2.00000
     81     -17.0128      2.00000
     82     -17.0089      2.00000
     83     -17.0002      2.00000
     84     -16.9875      2.00000
     85     -16.9751      2.00000
     86     -16.9684      2.00000
     87     -16.9649      2.00000
     88     -16.9605      2.00000
     89     -16.9517      2.00000
     90     -16.9377      2.00000
     91     -16.9191      2.00000
     92     -16.9122      2.00000
     93     -16.8922      2.00000
     94     -16.8862      2.00000
     95     -16.8770      2.00000
     96     -16.8651      2.00000
     97     -16.8539      2.00000
     98     -16.8435      2.00000
     99     -16.8421      2.00000
    100     -16.8254      2.00000
    101     -16.8212      2.00000
    102     -16.8127      2.00000
    103     -16.7910      2.00000
    104     -16.7888      2.00000
    105     -16.7857      2.00000
    106     -16.7762      2.00000
    107     -16.7674      2.00000
    108     -16.7548      2.00000
    109     -16.7479      2.00000
    110     -16.7386      2.00000
    111     -16.7342      2.00000
    112     -16.7216      2.00000
    113     -16.7090      2.00000
    114     -16.6963      2.00000
    115     -16.6939      2.00000
    116     -16.6875      2.00000
    117     -16.6790      2.00000
    118     -16.6605      2.00000
    119     -16.6447      2.00000
    120     -16.6351      2.00000
    121     -16.6255      2.00000
    122     -16.6137      2.00000
    123     -16.5937      2.00000
    124     -16.5923      2.00000
    125     -16.5764      2.00000
    126     -16.5678      2.00000
    127     -16.5642      2.00000
    128     -16.5517      2.00000
    129     -16.5457      2.00000
    130     -16.5374      2.00000
    131     -16.5271      2.00000
    132     -16.4886      2.00000
    133     -16.4648      2.00000
    134     -16.4344      2.00000
    135     -16.4289      2.00000
    136     -16.3986      2.00000
    137     -16.3952      2.00000
    138     -16.3620      2.00000
    139     -16.3342      2.00000
    140     -15.8509      2.00000
    141     -15.7583      2.00000
    142     -15.7307      2.00000
    143     -15.6852      2.00000
    144     -15.5928      2.00000
    145     -15.5576      2.00000
    146     -15.5334      2.00000
    147     -15.4983      2.00000
    148     -15.4354      2.00000
    149     -15.4073      2.00000
    150     -15.3928      2.00000
    151     -15.3838      2.00000
    152     -15.3773      2.00000
    153     -15.3466      2.00000
    154     -15.3280      2.00000
    155     -15.3161      2.00000
    156     -15.2872      2.00000
    157     -15.2663      2.00000
    158     -15.2397      2.00000
    159     -15.2208      2.00000
    160     -15.2145      2.00000
    161     -15.1970      2.00000
    162     -15.1948      2.00000
    163     -15.1830      2.00000
    164     -15.1776      2.00000
    165     -15.1730      2.00000
    166     -15.1620      2.00000
    167     -15.1582      2.00000
    168     -15.1359      2.00000
    169     -15.1094      2.00000
    170     -15.0962      2.00000
    171     -15.0765      2.00000
    172     -15.0668      2.00000
    173     -15.0472      2.00000
    174     -15.0397      2.00000
    175     -15.0256      2.00000
    176     -15.0035      2.00000
    177     -14.9977      2.00000
    178     -14.9891      2.00000
    179     -14.9741      2.00000
    180     -14.9579      2.00000
    181     -14.9343      2.00000
    182     -14.9230      2.00000
    183     -14.9096      2.00000
    184     -14.8928      2.00000
    185     -14.8878      2.00000
    186     -14.8662      2.00000
    187     -14.8545      2.00000
    188     -14.8400      2.00000
    189     -14.8308      2.00000
    190     -14.8213      2.00000
    191     -14.7890      2.00000
    192     -14.7638      2.00000
    193     -14.7572      2.00000
    194     -14.7337      2.00000
    195     -14.7224      2.00000
    196     -14.5543      2.00000
    197     -14.5302      2.00000
    198     -14.4530      2.00000
    199      -6.5034      2.00000
    200      -5.4250      2.00000
    201      -5.3108      2.00000
    202      -5.2952      2.00000
    203      -5.0868      2.00000
    204      -5.0743      2.00000
    205      -4.9867      2.00000
    206      -4.9616      2.00000
    207      -4.9566      2.00000
    208      -4.9341      2.00000
    209      -4.8801      2.00000
    210      -4.7987      2.00000
    211      -4.7889      2.00000
    212      -4.7485      2.00000
    213      -4.7020      2.00000
    214      -4.6736      2.00000
    215      -4.6642      2.00000
    216      -4.6022      2.00000
    217      -4.5341      2.00000
    218      -3.6729      2.00000
    219      -3.4899      2.00000
    220      -3.4000      2.00000
    221      -3.2739      2.00000
    222      -3.2481      2.00000
    223      -3.1923      2.00000
    224      -3.1394      2.00000
    225      -3.0893      2.00000
    226      -3.0694      2.00000
    227      -3.0461      2.00000
    228      -3.0064      2.00000
    229      -2.9833      2.00000
    230      -2.9744      2.00000
    231      -2.9638      2.00000
    232      -2.9565      2.00000
    233      -2.9172      2.00000
    234      -2.9050      2.00000
    235      -2.8607      2.00000
    236      -2.8264      2.00000
    237      -2.8005      2.00000
    238      -2.7913      2.00000
    239      -2.7669      2.00000
    240      -2.7354      2.00000
    241      -2.7270      2.00000
    242      -2.7203      2.00000
    243      -2.7119      2.00000
    244      -2.6997      2.00000
    245      -2.6909      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6265      2.00000
    249      -2.6178      2.00000
    250      -2.5880      2.00000
    251      -2.5778      2.00000
    252      -2.5657      2.00000
    253      -2.5538      2.00000
    254      -2.5367      2.00000
    255      -2.5110      2.00000
    256      -2.4931      2.00000
    257      -2.4746      2.00000
    258      -2.4435      2.00000
    259      -2.4175      2.00000
    260      -2.3872      2.00000
    261      -2.3836      2.00000
    262      -2.3716      2.00000
    263      -2.3409      2.00000
    264      -2.3282      2.00000
    265      -2.3064      2.00000
    266      -2.2820      2.00000
    267      -2.2490      2.00000
    268      -2.2168      2.00000
    269      -2.1991      2.00000
    270      -2.1826      2.00000
    271      -2.1747      2.00000
    272      -2.1429      2.00000
    273      -2.1217      2.00000
    274      -2.0833      2.00000
    275      -2.0200      2.00000
    276      -1.9390      2.00000
    277      -1.6225      2.00000
    278      -1.4613      2.00000
    279      -1.2234      2.00000
    280      -1.1646      2.00000
    281      -1.0977      2.00000
    282      -1.0710      2.00000
    283      -0.9961      2.00000
    284      -0.9888      2.00000
    285      -0.9557      2.00000
    286      -0.8762      2.00000
    287      -0.8531      2.00000
    288      -0.8418      2.00000
    289      -0.8009      2.00000
    290      -0.7892      2.00000
    291      -0.7668      2.00000
    292      -0.7436      2.00000
    293      -0.7370      2.00000
    294      -0.7252      2.00000
    295      -0.6891      2.00000
    296      -0.6735      2.00000
    297      -0.6576      2.00000
    298      -0.6440      2.00000
    299      -0.6312      2.00000
    300      -0.6212      2.00000
    301      -0.5980      2.00000
    302      -0.5610      2.00000
    303      -0.5488      2.00000
    304      -0.5438      2.00000
    305      -0.5362      2.00000
    306      -0.4924      2.00000
    307      -0.4774      2.00000
    308      -0.4521      2.00000
    309      -0.4491      2.00000
    310      -0.4217      2.00000
    311      -0.3901      2.00000
    312      -0.3871      2.00000
    313      -0.3804      2.00000
    314      -0.3622      2.00000
    315      -0.3385      2.00000
    316      -0.3222      2.00000
    317      -0.3066      2.00000
    318      -0.3001      2.00000
    319      -0.2841      2.00000
    320      -0.2770      2.00000
    321      -0.2670      2.00000
    322      -0.2427      2.00000
    323      -0.2347      2.00000
    324      -0.2253      2.00000
    325      -0.2114      2.00000
    326      -0.2050      2.00000
    327      -0.1793      2.00000
    328      -0.1575      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1159      2.00000
    332      -0.1141      2.00000
    333      -0.0828      2.00000
    334      -0.0683      2.00000
    335      -0.0409      2.00000
    336      -0.0149      2.00000
    337      -0.0049      2.00000
    338       0.0143      2.00000
    339       0.0215      2.00000
    340       0.0490      2.00000
    341       0.0650      2.00000
    342       0.0730      2.00000
    343       0.0768      2.00000
    344       0.1375      2.00000
    345       0.1555      2.00000
    346       0.1617      2.00000
    347       0.2026      2.00000
    348       0.2089      2.00000
    349       0.2296      2.00000
    350       0.2444      2.00000
    351       0.2543      2.00000
    352       0.2782      2.00000
    353       0.3074      2.00000
    354       0.3354      2.00000
    355       0.3411      2.00000
    356       0.3852      2.00000
    357       0.4061      2.00000
    358       0.4310      2.00000
    359       0.4495      2.00000
    360       0.4811      2.00000
    361       0.4918      2.00000
    362       0.5186      2.00000
    363       0.5512      2.00000
    364       0.5606      2.00000
    365       0.6512      2.00000
    366       0.6818      2.00000
    367       0.6977      2.00000
    368       0.7100      2.00000
    369       0.7251      2.00000
    370       0.7538      2.00000
    371       0.8358      2.00000
    372       0.8608      2.00000
    373       0.9087      2.00000
    374       0.9477      2.00000
    375       0.9560      2.00000
    376       1.0016      2.00000
    377       1.0098      2.00000
    378       1.0403      2.00000
    379       1.0582      2.00000
    380       1.0923      2.00000
    381       1.1051      2.00000
    382       1.1281      2.00000
    383       1.1455      2.00000
    384       1.1504      2.00000
    385       1.1779      2.00000
    386       1.2140      2.00000
    387       1.2213      2.00000
    388       1.2439      2.00000
    389       1.2478      2.00000
    390       1.2597      2.00000
    391       1.2651      2.00000
    392       1.2884      2.00000
    393       1.3034      2.00000
    394       1.3276      2.00000
    395       1.3344      2.00000
    396       1.3466      2.00000
    397       1.3750      2.00000
    398       1.3804      2.00000
    399       1.3887      2.00000
    400       1.4118      2.00000
    401       1.4171      2.00000
    402       1.4332      2.00000
    403       1.4439      2.00000
    404       1.4543      2.00000
    405       1.4691      2.00000
    406       1.4841      2.00000
    407       1.4943      2.00000
    408       1.5073      2.00000
    409       1.5206      2.00000
    410       1.5345      2.00000
    411       1.5560      2.00000
    412       1.5808      2.00000
    413       1.5911      2.00000
    414       1.6109      2.00000
    415       1.6215      2.00000
    416       1.6273      2.00000
    417       1.6454      2.00000
    418       1.6657      2.00000
    419       1.6873      2.00000
    420       1.7060      2.00000
    421       1.7222      2.00000
    422       1.7474      2.00000
    423       1.7617      2.00000
    424       1.7877      2.00000
    425       1.8042      2.00000
    426       1.8218      2.00000
    427       1.8329      2.00000
    428       1.8775      2.00000
    429       1.9328      2.00000
    430       1.9684      2.00000
    431       1.9906      2.00000
    432       2.0453      2.00000
    433       7.2571      0.00000
    434       7.8714      0.00000
    435       8.0157      0.00000
    436       8.0966      0.00000
    437       8.1017      0.00000
    438       8.1374      0.00000
    439       8.2861      0.00000
    440       8.3786      0.00000
    441       8.3834      0.00000
    442       8.4406      0.00000
    443       8.4663      0.00000
    444       8.5050      0.00000
    445       8.5334      0.00000
    446       8.5805      0.00000
    447       8.6302      0.00000
    448       8.6467      0.00000
    449       8.6768      0.00000
    450       8.7092      0.00000
    451       8.7449      0.00000
    452       8.7477      0.00000
    453       8.7564      0.00000
    454       8.7824      0.00000
    455       8.8207      0.00000
    456       8.8422      0.00000
    457       8.8752      0.00000
    458       8.8922      0.00000
    459       8.9138      0.00000
    460       8.9236      0.00000
    461       8.9397      0.00000
    462       8.9458      0.00000
    463       8.9883      0.00000
    464       9.0084      0.00000
    465       9.0359      0.00000
    466       9.0379      0.00000
    467       9.0621      0.00000
    468       9.0828      0.00000
    469       9.1051      0.00000
    470       9.1200      0.00000
    471       9.1373      0.00000
    472       9.1457      0.00000
    473       9.1665      0.00000
    474       9.1787      0.00000
    475       9.1947      0.00000
    476       9.2184      0.00000
    477       9.2276      0.00000
    478       9.2480      0.00000
    479       9.2723      0.00000
    480       9.2868      0.00000
    481       9.2980      0.00000
    482       9.3083      0.00000
    483       9.3279      0.00000
    484       9.3422      0.00000
    485       9.3626      0.00000
    486       9.3628      0.00000
    487       9.3797      0.00000
    488       9.3824      0.00000
    489       9.4043      0.00000
    490       9.4221      0.00000
    491       9.4388      0.00000
    492       9.4487      0.00000
    493       9.4600      0.00000
    494       9.4941      0.00000
    495       9.5061      0.00000
    496       9.5191      0.00000
    497       9.5289      0.00000
    498       9.5540      0.00000
    499       9.5562      0.00000
    500       9.5616      0.00000
    501       9.5773      0.00000
    502       9.5928      0.00000
    503       9.5967      0.00000
    504       9.6106      0.00000
    505       9.6270      0.00000
    506       9.6344      0.00000
    507       9.6412      0.00000
    508       9.6527      0.00000
    509       9.6724      0.00000
    510       9.6921      0.00000
    511       9.6965      0.00000
    512       9.7168      0.00000
    513       9.7227      0.00000
    514       9.7422      0.00000
    515       9.7567      0.00000
    516       9.7706      0.00000
    517       9.8134      0.00000
    518       9.8274      0.00000
    519       9.8454      0.00000
    520       9.8581      0.00000
    521       9.8612      0.00000
    522       9.8843      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2850      2.00000
      3     -36.2241      2.00000
      4     -36.1767      2.00000
      5     -36.1569      2.00000
      6     -36.1351      2.00000
      7     -36.1052      2.00000
      8     -35.9541      2.00000
      9     -35.8974      2.00000
     10     -35.8803      2.00000
     11     -35.8575      2.00000
     12     -35.8145      2.00000
     13     -35.7734      2.00000
     14     -35.7558      2.00000
     15     -35.7468      2.00000
     16     -35.7308      2.00000
     17     -35.7281      2.00000
     18     -35.7147      2.00000
     19     -35.6929      2.00000
     20     -35.6829      2.00000
     21     -35.6602      2.00000
     22     -35.5382      2.00000
     23     -35.5351      2.00000
     24     -35.5282      2.00000
     25     -35.5186      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4319      2.00000
     29     -35.4296      2.00000
     30     -35.4241      2.00000
     31     -18.8228      2.00000
     32     -18.6562      2.00000
     33     -18.6118      2.00000
     34     -18.3820      2.00000
     35     -18.3771      2.00000
     36     -18.3364      2.00000
     37     -18.2930      2.00000
     38     -18.2711      2.00000
     39     -18.2370      2.00000
     40     -18.2065      2.00000
     41     -18.1144      2.00000
     42     -18.1004      2.00000
     43     -18.0389      2.00000
     44     -18.0368      2.00000
     45     -18.0177      2.00000
     46     -17.9979      2.00000
     47     -17.9781      2.00000
     48     -17.9084      2.00000
     49     -17.8506      2.00000
     50     -17.6733      2.00000
     51     -17.5782      2.00000
     52     -17.5548      2.00000
     53     -17.5278      2.00000
     54     -17.5178      2.00000
     55     -17.4812      2.00000
     56     -17.4133      2.00000
     57     -17.4003      2.00000
     58     -17.3784      2.00000
     59     -17.3532      2.00000
     60     -17.3370      2.00000
     61     -17.3231      2.00000
     62     -17.3138      2.00000
     63     -17.2890      2.00000
     64     -17.2385      2.00000
     65     -17.2158      2.00000
     66     -17.2142      2.00000
     67     -17.2081      2.00000
     68     -17.1912      2.00000
     69     -17.1769      2.00000
     70     -17.1754      2.00000
     71     -17.1625      2.00000
     72     -17.1384      2.00000
     73     -17.1270      2.00000
     74     -17.1124      2.00000
     75     -17.0861      2.00000
     76     -17.0742      2.00000
     77     -17.0633      2.00000
     78     -17.0417      2.00000
     79     -17.0342      2.00000
     80     -17.0215      2.00000
     81     -17.0141      2.00000
     82     -17.0089      2.00000
     83     -16.9979      2.00000
     84     -16.9830      2.00000
     85     -16.9717      2.00000
     86     -16.9650      2.00000
     87     -16.9545      2.00000
     88     -16.9532      2.00000
     89     -16.9477      2.00000
     90     -16.9305      2.00000
     91     -16.9232      2.00000
     92     -16.9160      2.00000
     93     -16.9014      2.00000
     94     -16.8948      2.00000
     95     -16.8847      2.00000
     96     -16.8651      2.00000
     97     -16.8604      2.00000
     98     -16.8484      2.00000
     99     -16.8352      2.00000
    100     -16.8279      2.00000
    101     -16.8211      2.00000
    102     -16.8039      2.00000
    103     -16.7921      2.00000
    104     -16.7853      2.00000
    105     -16.7784      2.00000
    106     -16.7751      2.00000
    107     -16.7679      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7345      2.00000
    111     -16.7277      2.00000
    112     -16.7182      2.00000
    113     -16.7078      2.00000
    114     -16.6979      2.00000
    115     -16.6972      2.00000
    116     -16.6792      2.00000
    117     -16.6755      2.00000
    118     -16.6704      2.00000
    119     -16.6487      2.00000
    120     -16.6395      2.00000
    121     -16.6225      2.00000
    122     -16.6143      2.00000
    123     -16.5960      2.00000
    124     -16.5906      2.00000
    125     -16.5831      2.00000
    126     -16.5693      2.00000
    127     -16.5641      2.00000
    128     -16.5501      2.00000
    129     -16.5431      2.00000
    130     -16.5398      2.00000
    131     -16.5304      2.00000
    132     -16.4831      2.00000
    133     -16.4659      2.00000
    134     -16.4306      2.00000
    135     -16.4285      2.00000
    136     -16.3983      2.00000
    137     -16.3977      2.00000
    138     -16.3631      2.00000
    139     -16.3336      2.00000
    140     -15.8720      2.00000
    141     -15.7418      2.00000
    142     -15.7267      2.00000
    143     -15.6773      2.00000
    144     -15.5913      2.00000
    145     -15.5587      2.00000
    146     -15.5413      2.00000
    147     -15.4785      2.00000
    148     -15.4539      2.00000
    149     -15.4092      2.00000
    150     -15.4085      2.00000
    151     -15.3708      2.00000
    152     -15.3569      2.00000
    153     -15.3421      2.00000
    154     -15.3335      2.00000
    155     -15.3233      2.00000
    156     -15.2900      2.00000
    157     -15.2739      2.00000
    158     -15.2405      2.00000
    159     -15.2181      2.00000
    160     -15.2071      2.00000
    161     -15.2033      2.00000
    162     -15.1953      2.00000
    163     -15.1901      2.00000
    164     -15.1738      2.00000
    165     -15.1696      2.00000
    166     -15.1672      2.00000
    167     -15.1608      2.00000
    168     -15.1309      2.00000
    169     -15.1089      2.00000
    170     -15.0930      2.00000
    171     -15.0813      2.00000
    172     -15.0685      2.00000
    173     -15.0464      2.00000
    174     -15.0418      2.00000
    175     -15.0243      2.00000
    176     -15.0072      2.00000
    177     -14.9958      2.00000
    178     -14.9826      2.00000
    179     -14.9774      2.00000
    180     -14.9581      2.00000
    181     -14.9346      2.00000
    182     -14.9206      2.00000
    183     -14.9134      2.00000
    184     -14.8894      2.00000
    185     -14.8867      2.00000
    186     -14.8641      2.00000
    187     -14.8566      2.00000
    188     -14.8452      2.00000
    189     -14.8277      2.00000
    190     -14.8200      2.00000
    191     -14.7908      2.00000
    192     -14.7664      2.00000
    193     -14.7551      2.00000
    194     -14.7338      2.00000
    195     -14.7236      2.00000
    196     -14.5536      2.00000
    197     -14.5296      2.00000
    198     -14.4535      2.00000
    199      -6.4987      2.00000
    200      -5.4332      2.00000
    201      -5.3472      2.00000
    202      -5.2450      2.00000
    203      -5.0809      2.00000
    204      -5.0785      2.00000
    205      -4.9863      2.00000
    206      -4.9687      2.00000
    207      -4.9646      2.00000
    208      -4.9332      2.00000
    209      -4.8772      2.00000
    210      -4.7976      2.00000
    211      -4.7910      2.00000
    212      -4.7484      2.00000
    213      -4.7076      2.00000
    214      -4.6740      2.00000
    215      -4.6594      2.00000
    216      -4.5989      2.00000
    217      -4.5350      2.00000
    218      -3.6743      2.00000
    219      -3.4453      2.00000
    220      -3.3969      2.00000
    221      -3.2770      2.00000
    222      -3.2404      2.00000
    223      -3.1607      2.00000
    224      -3.1065      2.00000
    225      -3.0988      2.00000
    226      -3.0803      2.00000
    227      -3.0764      2.00000
    228      -3.0137      2.00000
    229      -2.9971      2.00000
    230      -2.9770      2.00000
    231      -2.9573      2.00000
    232      -2.9307      2.00000
    233      -2.9185      2.00000
    234      -2.9012      2.00000
    235      -2.8653      2.00000
    236      -2.8277      2.00000
    237      -2.8154      2.00000
    238      -2.7845      2.00000
    239      -2.7613      2.00000
    240      -2.7494      2.00000
    241      -2.7457      2.00000
    242      -2.7283      2.00000
    243      -2.7168      2.00000
    244      -2.7040      2.00000
    245      -2.6962      2.00000
    246      -2.6675      2.00000
    247      -2.6601      2.00000
    248      -2.6317      2.00000
    249      -2.6148      2.00000
    250      -2.5920      2.00000
    251      -2.5774      2.00000
    252      -2.5661      2.00000
    253      -2.5565      2.00000
    254      -2.5507      2.00000
    255      -2.5103      2.00000
    256      -2.4911      2.00000
    257      -2.4752      2.00000
    258      -2.4407      2.00000
    259      -2.4132      2.00000
    260      -2.3966      2.00000
    261      -2.3869      2.00000
    262      -2.3743      2.00000
    263      -2.3406      2.00000
    264      -2.3337      2.00000
    265      -2.2988      2.00000
    266      -2.2810      2.00000
    267      -2.2530      2.00000
    268      -2.2213      2.00000
    269      -2.2025      2.00000
    270      -2.1855      2.00000
    271      -2.1807      2.00000
    272      -2.1461      2.00000
    273      -2.1196      2.00000
    274      -2.0780      2.00000
    275      -2.0166      2.00000
    276      -1.9378      2.00000
    277      -1.6237      2.00000
    278      -1.5286      2.00000
    279      -1.2270      2.00000
    280      -1.1339      2.00000
    281      -1.0864      2.00000
    282      -1.0430      2.00000
    283      -0.9777      2.00000
    284      -0.9736      2.00000
    285      -0.9537      2.00000
    286      -0.9045      2.00000
    287      -0.8688      2.00000
    288      -0.8196      2.00000
    289      -0.8064      2.00000
    290      -0.7857      2.00000
    291      -0.7675      2.00000
    292      -0.7622      2.00000
    293      -0.7200      2.00000
    294      -0.7167      2.00000
    295      -0.6958      2.00000
    296      -0.6842      2.00000
    297      -0.6753      2.00000
    298      -0.6497      2.00000
    299      -0.6292      2.00000
    300      -0.6223      2.00000
    301      -0.6091      2.00000
    302      -0.5576      2.00000
    303      -0.5477      2.00000
    304      -0.5371      2.00000
    305      -0.5207      2.00000
    306      -0.4910      2.00000
    307      -0.4690      2.00000
    308      -0.4563      2.00000
    309      -0.4435      2.00000
    310      -0.4245      2.00000
    311      -0.3813      2.00000
    312      -0.3791      2.00000
    313      -0.3744      2.00000
    314      -0.3564      2.00000
    315      -0.3468      2.00000
    316      -0.3195      2.00000
    317      -0.3096      2.00000
    318      -0.2970      2.00000
    319      -0.2889      2.00000
    320      -0.2772      2.00000
    321      -0.2652      2.00000
    322      -0.2478      2.00000
    323      -0.2365      2.00000
    324      -0.2240      2.00000
    325      -0.2130      2.00000
    326      -0.2077      2.00000
    327      -0.1800      2.00000
    328      -0.1674      2.00000
    329      -0.1398      2.00000
    330      -0.1294      2.00000
    331      -0.1235      2.00000
    332      -0.1142      2.00000
    333      -0.0884      2.00000
    334      -0.0652      2.00000
    335      -0.0577      2.00000
    336      -0.0137      2.00000
    337       0.0066      2.00000
    338       0.0113      2.00000
    339       0.0277      2.00000
    340       0.0471      2.00000
    341       0.0753      2.00000
    342       0.0824      2.00000
    343       0.0876      2.00000
    344       0.1223      2.00000
    345       0.1586      2.00000
    346       0.1685      2.00000
    347       0.1989      2.00000
    348       0.2145      2.00000
    349       0.2227      2.00000
    350       0.2440      2.00000
    351       0.2522      2.00000
    352       0.2795      2.00000
    353       0.3035      2.00000
    354       0.3362      2.00000
    355       0.3490      2.00000
    356       0.3843      2.00000
    357       0.4072      2.00000
    358       0.4245      2.00000
    359       0.4546      2.00000
    360       0.4772      2.00000
    361       0.4926      2.00000
    362       0.5266      2.00000
    363       0.5512      2.00000
    364       0.5559      2.00000
    365       0.6515      2.00000
    366       0.6568      2.00000
    367       0.6800      2.00000
    368       0.7072      2.00000
    369       0.7233      2.00000
    370       0.8103      2.00000
    371       0.8338      2.00000
    372       0.8668      2.00000
    373       0.9101      2.00000
    374       0.9197      2.00000
    375       0.9554      2.00000
    376       0.9981      2.00000
    377       1.0206      2.00000
    378       1.0465      2.00000
    379       1.0485      2.00000
    380       1.0768      2.00000
    381       1.0882      2.00000
    382       1.1040      2.00000
    383       1.1465      2.00000
    384       1.1733      2.00000
    385       1.1970      2.00000
    386       1.2101      2.00000
    387       1.2255      2.00000
    388       1.2430      2.00000
    389       1.2490      2.00000
    390       1.2578      2.00000
    391       1.2729      2.00000
    392       1.2832      2.00000
    393       1.2941      2.00000
    394       1.3274      2.00000
    395       1.3409      2.00000
    396       1.3475      2.00000
    397       1.3732      2.00000
    398       1.3944      2.00000
    399       1.3962      2.00000
    400       1.4062      2.00000
    401       1.4178      2.00000
    402       1.4316      2.00000
    403       1.4332      2.00000
    404       1.4651      2.00000
    405       1.4723      2.00000
    406       1.4804      2.00000
    407       1.5099      2.00000
    408       1.5148      2.00000
    409       1.5232      2.00000
    410       1.5336      2.00000
    411       1.5567      2.00000
    412       1.5738      2.00000
    413       1.5979      2.00000
    414       1.6094      2.00000
    415       1.6158      2.00000
    416       1.6250      2.00000
    417       1.6463      2.00000
    418       1.6647      2.00000
    419       1.6927      2.00000
    420       1.7010      2.00000
    421       1.7137      2.00000
    422       1.7367      2.00000
    423       1.7666      2.00000
    424       1.7814      2.00000
    425       1.8053      2.00000
    426       1.8210      2.00000
    427       1.8388      2.00000
    428       1.8728      2.00000
    429       1.9344      2.00000
    430       1.9686      2.00000
    431       1.9917      2.00000
    432       2.0454      2.00000
    433       7.2103      0.00000
    434       7.9319      0.00000
    435       7.9913      0.00000
    436       8.0628      0.00000
    437       8.1103      0.00000
    438       8.1376      0.00000
    439       8.2722      0.00000
    440       8.3363      0.00000
    441       8.4006      0.00000
    442       8.4707      0.00000
    443       8.4918      0.00000
    444       8.5133      0.00000
    445       8.5650      0.00000
    446       8.6018      0.00000
    447       8.6081      0.00000
    448       8.6348      0.00000
    449       8.6656      0.00000
    450       8.6940      0.00000
    451       8.7127      0.00000
    452       8.7413      0.00000
    453       8.7670      0.00000
    454       8.8014      0.00000
    455       8.8259      0.00000
    456       8.8450      0.00000
    457       8.8558      0.00000
    458       8.8793      0.00000
    459       8.8982      0.00000
    460       8.9454      0.00000
    461       8.9591      0.00000
    462       8.9760      0.00000
    463       8.9958      0.00000
    464       9.0168      0.00000
    465       9.0311      0.00000
    466       9.0456      0.00000
    467       9.0552      0.00000
    468       9.0949      0.00000
    469       9.1109      0.00000
    470       9.1408      0.00000
    471       9.1482      0.00000
    472       9.1622      0.00000
    473       9.1881      0.00000
    474       9.1963      0.00000
    475       9.2159      0.00000
    476       9.2247      0.00000
    477       9.2339      0.00000
    478       9.2404      0.00000
    479       9.2534      0.00000
    480       9.2647      0.00000
    481       9.2971      0.00000
    482       9.3054      0.00000
    483       9.3336      0.00000
    484       9.3446      0.00000
    485       9.3594      0.00000
    486       9.3671      0.00000
    487       9.3719      0.00000
    488       9.3910      0.00000
    489       9.4035      0.00000
    490       9.4088      0.00000
    491       9.4292      0.00000
    492       9.4338      0.00000
    493       9.4661      0.00000
    494       9.4761      0.00000
    495       9.4963      0.00000
    496       9.5218      0.00000
    497       9.5395      0.00000
    498       9.5475      0.00000
    499       9.5686      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5992      0.00000
    503       9.6004      0.00000
    504       9.6150      0.00000
    505       9.6281      0.00000
    506       9.6488      0.00000
    507       9.6550      0.00000
    508       9.6649      0.00000
    509       9.6862      0.00000
    510       9.7004      0.00000
    511       9.7060      0.00000
    512       9.7163      0.00000
    513       9.7233      0.00000
    514       9.7414      0.00000
    515       9.7610      0.00000
    516       9.7810      0.00000
    517       9.8000      0.00000
    518       9.8094      0.00000
    519       9.8267      0.00000
    520       9.8528      0.00000
    521       9.8613      0.00000
    522       9.8740      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.333   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.333   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.378   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.93231-16758.18717-15822.16604     6.26217    -0.58554   -51.75012
  Hartree  5565.72296  5663.19227  6099.10440     4.72067     4.05130   -25.23281
  E(xc)   -4054.09552 -4053.40382 -4049.03792     0.13979    -0.24314    -0.10797
  Local   -1895.17172 -2169.93557 -3467.89419    -7.18924    -9.60816    71.61898
  n-local -2183.67683 -2183.02382 -2200.13198     0.25852     1.01699    -0.81424
  augment  1164.23630  1163.46524  1164.46217    -0.30823     0.22520     0.48139
  Kinetic 15141.53583 15124.17983 15062.96306    -6.59697     3.91580     5.62214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.47782   -49.80957   -48.79701    -2.71328    -1.22755    -0.18263
  in kB     -47.40515   -48.70743   -47.71728    -2.65324    -1.20039    -0.17859
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.374E+01 0.101E+03   -.113E+03 0.591E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.293E-03 -.342E-03 -.464E-04
   0.972E+02 0.514E+01 0.982E+02   -.117E+03 0.299E+01 -.125E+03   0.200E+02 -.812E+01 0.266E+02   0.768E-03 0.734E-03 -.508E-03
   0.107E+03 0.820E+01 0.910E+02   -.125E+03 0.199E+01 -.116E+03   0.178E+02 -.102E+02 0.255E+02   -.853E-03 0.125E-03 -.119E-04
   -.888E+02 0.423E+01 -.982E+02   0.105E+03 -.156E+02 0.124E+03   -.164E+02 0.113E+02 -.261E+02   -.129E-03 -.270E-03 -.164E-03
   -.113E+03 0.378E+01 -.106E+03   0.133E+03 -.127E+02 0.133E+03   -.193E+02 0.895E+01 -.273E+02   0.866E-03 0.599E-03 0.235E-03
   -.900E+02 -.114E+01 -.993E+02   0.107E+03 -.943E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.390E-04 -.182E-03 -.539E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.911E+00 0.199E+02 0.265E+02   -.450E-04 -.975E-04 -.887E-04
   -.546E+02 0.759E+02 0.995E+02   0.581E+02 -.965E+02 -.127E+03   -.345E+01 0.206E+02 0.272E+02   -.721E-03 0.111E-03 -.572E-03
   -.643E+02 0.899E+02 0.846E+02   0.648E+02 -.110E+03 -.110E+03   -.490E+00 0.202E+02 0.250E+02   0.600E-03 -.640E-04 0.142E-03
   0.401E+02 -.739E+02 -.101E+03   -.390E+02 0.935E+02 0.127E+03   -.109E+01 -.196E+02 -.266E+02   -.613E-03 -.766E-04 -.182E-03
   0.677E+02 -.891E+02 -.104E+03   -.708E+02 0.110E+03 0.132E+03   0.312E+01 -.206E+02 -.275E+02   -.945E-03 0.216E-04 0.252E-03
   0.450E+02 -.746E+02 -.100E+03   -.446E+02 0.943E+02 0.128E+03   -.429E+00 -.197E+02 -.275E+02   -.368E-03 -.296E-03 -.628E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.978E+01 0.270E+02   -.167E-03 -.539E-03 -.245E-03
   -.359E+02 -.836E+02 0.991E+02   0.526E+02 0.928E+02 -.127E+03   -.167E+02 -.923E+01 0.279E+02   -.156E-03 0.546E-03 0.132E-03
   -.435E+02 -.929E+02 0.105E+03   0.602E+02 0.101E+03 -.131E+03   -.167E+02 -.831E+01 0.265E+02   -.722E-04 -.867E-03 -.203E-03
   0.411E+02 0.693E+02 -.104E+03   -.581E+02 -.768E+02 0.131E+03   0.170E+02 0.751E+01 -.271E+02   -.575E-04 -.204E-03 -.160E-03
   0.558E+02 0.707E+02 -.100E+03   -.739E+02 -.774E+02 0.129E+03   0.181E+02 0.673E+01 -.288E+02   0.160E-02 0.406E-02 0.167E-02
   0.412E+02 0.761E+02 -.101E+03   -.585E+02 -.847E+02 0.129E+03   0.173E+02 0.858E+01 -.279E+02   0.849E-05 0.342E-03 -.374E-03
   -.913E+02 -.540E+01 0.101E+03   0.108E+03 -.384E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.148E-03 -.425E-03 -.915E-04
   -.997E+02 -.925E+00 0.984E+02   0.116E+03 -.860E+01 -.127E+03   -.162E+02 0.952E+01 0.288E+02   -.195E-03 -.255E-04 0.211E-03
   -.911E+02 -.102E+01 0.104E+03   0.108E+03 -.861E+01 -.131E+03   -.168E+02 0.963E+01 0.265E+02   -.564E-03 -.160E-03 -.538E-03
   0.856E+02 0.102E+01 -.102E+03   -.102E+03 0.951E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.346E-05 -.364E-03 0.188E-04
   0.898E+02 0.205E+01 -.916E+02   -.105E+03 0.858E+01 0.119E+03   0.150E+02 -.106E+02 -.272E+02   -.501E-03 -.732E-04 0.161E-03
   0.845E+02 0.640E+01 -.101E+03   -.101E+03 0.345E+01 0.129E+03   0.162E+02 -.985E+01 -.282E+02   0.609E-04 -.122E-03 -.476E-03
   0.515E+02 -.782E+02 0.100E+03   -.515E+02 0.981E+02 -.127E+03   0.559E-01 -.199E+02 0.272E+02   -.437E-03 0.556E-04 0.747E-04
   0.575E+02 -.825E+02 0.995E+02   -.575E+02 0.102E+03 -.128E+03   -.614E-02 -.196E+02 0.283E+02   -.438E-04 0.286E-06 0.181E-03
   0.495E+02 -.790E+02 0.104E+03   -.494E+02 0.986E+02 -.131E+03   -.164E+00 -.196E+02 0.265E+02   0.989E-04 -.104E-03 -.506E-03
   -.446E+02 0.752E+02 -.101E+03   0.432E+02 -.946E+02 0.128E+03   0.142E+01 0.194E+02 -.272E+02   -.289E-03 -.729E-04 0.690E-04
   -.505E+02 0.810E+02 -.844E+02   0.475E+02 -.101E+03 0.110E+03   0.298E+01 0.196E+02 -.254E+02   0.709E-03 -.433E-03 -.717E-04
   -.503E+02 0.772E+02 -.989E+02   0.496E+02 -.972E+02 0.127E+03   0.673E+00 0.200E+02 -.281E+02   -.514E-03 -.449E-03 -.129E-03
   0.432E+02 0.842E+02 0.100E+03   -.602E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.184E-03 -.140E-03 -.149E-03
   0.522E+02 0.617E+02 0.109E+03   -.674E+02 -.712E+02 -.135E+03   0.152E+02 0.946E+01 0.261E+02   0.104E-04 -.618E-03 0.185E-02
   0.467E+02 0.814E+02 0.991E+02   -.640E+02 -.917E+02 -.125E+03   0.173E+02 0.103E+02 0.258E+02   0.871E-04 -.696E-03 -.285E-03
   -.449E+02 -.765E+02 -.100E+03   0.625E+02 0.859E+02 0.127E+03   -.176E+02 -.939E+01 -.268E+02   -.177E-03 0.104E-03 -.225E-03
   -.496E+02 -.801E+02 -.104E+03   0.677E+02 0.892E+02 0.129E+03   -.181E+02 -.909E+01 -.255E+02   0.806E-04 -.832E-03 0.129E-03
   -.414E+02 -.847E+02 -.976E+02   0.588E+02 0.961E+02 0.125E+03   -.175E+02 -.114E+02 -.275E+02   0.269E-03 0.124E-02 -.934E-03
   -.645E+02 -.237E+02 -.179E+01   0.903E+02 0.428E+02 0.219E+01   -.258E+02 -.192E+02 -.409E+00   -.165E-03 -.325E-04 0.675E-04
   -.731E+02 -.268E+02 -.119E+02   0.990E+02 0.458E+02 0.134E+02   -.259E+02 -.190E+02 -.151E+01   0.390E-03 -.709E-03 -.500E-04
   -.630E+02 -.252E+02 -.450E+00   0.890E+02 0.443E+02 0.996E+00   -.260E+02 -.191E+02 -.539E+00   -.315E-03 -.168E-03 0.489E-03
   0.616E+02 0.241E+02 0.235E+01   -.874E+02 -.431E+02 -.290E+01   0.258E+02 0.189E+02 0.554E+00   -.182E-04 -.132E-03 -.397E-04
   0.746E+02 0.195E+02 0.138E+00   -.983E+02 -.412E+02 -.550E+00   0.236E+02 0.217E+02 0.409E+00   0.775E-03 -.106E-02 0.315E-03
   0.649E+02 0.229E+02 0.405E+01   -.906E+02 -.419E+02 -.415E+01   0.257E+02 0.191E+02 0.932E-01   -.643E-04 -.217E-04 -.837E-03
   0.524E+02 -.414E+02 -.167E+01   -.819E+02 0.540E+02 0.185E+01   0.295E+02 -.127E+02 -.187E+00   -.186E-03 -.211E-03 -.137E-03
   0.532E+02 -.369E+02 -.614E+01   -.826E+02 0.506E+02 0.594E+01   0.294E+02 -.137E+02 0.207E+00   -.279E-03 -.832E-03 0.873E-05
   0.506E+02 -.516E+02 0.213E+01   -.799E+02 0.645E+02 -.155E+01   0.293E+02 -.129E+02 -.574E+00   0.294E-03 -.243E-03 -.222E-03
   -.524E+02 0.463E+02 0.183E+01   0.817E+02 -.590E+02 -.216E+01   -.293E+02 0.127E+02 0.326E+00   -.244E-03 -.151E-03 -.192E-03
   -.595E+02 0.214E+02 0.526E+01   0.902E+02 -.329E+02 -.575E+01   -.307E+02 0.115E+02 0.496E+00   0.479E-03 0.711E-03 0.979E-03
   -.523E+02 0.423E+02 0.341E+01   0.817E+02 -.551E+02 -.343E+01   -.294E+02 0.128E+02 0.280E-01   -.184E-03 -.386E-03 -.522E-03
   0.115E+02 0.664E+02 0.445E+01   -.777E+01 -.983E+02 -.485E+01   -.374E+01 0.318E+02 0.393E+00   -.338E-03 -.316E-03 -.380E-04
   0.113E+02 0.703E+02 0.346E+01   -.683E+01 -.102E+03 -.422E+01   -.448E+01 0.317E+02 0.762E+00   -.459E-03 -.179E-03 -.678E-04
   0.922E+01 0.709E+02 0.117E+02   -.548E+01 -.103E+03 -.123E+02   -.375E+01 0.320E+02 0.615E+00   -.702E-03 -.273E-04 -.376E-03
   -.937E+01 -.694E+02 -.745E+01   0.591E+01 0.101E+03 0.821E+01   0.346E+01 -.320E+02 -.752E+00   -.356E-03 -.409E-03 -.580E-04
   0.142E+02 -.563E+02 -.525E+01   -.217E+02 0.875E+02 0.547E+01   0.744E+01 -.312E+02 -.220E+00   -.201E-04 0.440E-03 0.495E-03
   -.111E+02 -.658E+02 -.300E+01   0.731E+01 0.976E+02 0.372E+01   0.374E+01 -.318E+02 -.716E+00   -.216E-03 -.257E-03 -.463E-03
   -.860E+02 0.133E+02 0.604E+01   0.114E+03 0.149E+01 -.710E+01   -.285E+02 -.148E+02 0.107E+01   -.295E-03 -.410E-03 -.150E-03
   -.839E+02 0.749E+01 0.178E+02   0.112E+03 0.799E+01 -.209E+02   -.281E+02 -.155E+02 0.317E+01   0.140E-05 -.335E-03 0.524E-03
   -.874E+02 0.176E+02 0.584E+01   0.116E+03 -.267E+01 -.651E+01   -.285E+02 -.150E+02 0.666E+00   0.334E-04 -.205E-03 -.559E-03
   0.863E+02 -.134E+02 -.432E+01   -.115E+03 -.131E+01 0.418E+01   0.286E+02 0.147E+02 0.138E+00   -.305E-03 -.421E-03 0.218E-04
   0.663E+02 0.104E+02 -.210E+02   -.926E+02 -.271E+02 0.232E+02   0.262E+02 0.167E+02 -.226E+01   0.120E-03 -.350E-04 0.864E-03
   0.853E+02 -.122E+02 0.246E+01   -.114E+03 -.264E+01 -.250E+01   0.285E+02 0.148E+02 0.431E-01   0.360E-05 -.812E-04 -.206E-03
   0.318E+02 -.810E+02 0.532E+01   -.589E+02 0.982E+02 -.634E+01   0.270E+02 -.172E+02 0.102E+01   -.108E-03 -.102E-03 -.640E-04
   0.306E+02 -.785E+02 0.617E+01   -.578E+02 0.957E+02 -.865E+01   0.272E+02 -.172E+02 0.249E+01   0.484E-04 -.215E-03 0.606E-03
   0.321E+02 -.870E+02 0.500E+01   -.594E+02 0.104E+03 -.559E+01   0.273E+02 -.175E+02 0.595E+00   -.241E-03 -.176E-03 -.102E-03
   -.331E+02 0.823E+02 -.246E+01   0.603E+02 -.998E+02 0.205E+01   -.271E+02 0.175E+02 0.411E+00   -.605E-04 -.112E-03 0.168E-03
   -.556E+02 0.516E+02 -.191E+01   0.838E+02 -.651E+02 0.282E+01   -.282E+02 0.135E+02 -.912E+00   0.433E-03 -.186E-03 0.501E-03
   -.321E+02 0.799E+02 0.131E+01   0.592E+02 -.971E+02 -.127E+01   -.271E+02 0.172E+02 -.397E-01   -.337E-03 -.171E-04 -.500E-03
   0.549E+02 0.674E+02 -.273E+01   -.563E+02 -.994E+02 0.283E+01   0.140E+01 0.320E+02 -.931E-01   -.105E-03 0.325E-05 0.129E-03
   0.646E+02 0.692E+02 -.969E+01   -.671E+02 -.101E+03 0.995E+01   0.245E+01 0.322E+02 -.261E+00   0.476E-04 -.411E-03 -.598E-03
   0.537E+02 0.641E+02 -.889E+01   -.550E+02 -.961E+02 0.108E+02   0.129E+01 0.320E+02 -.187E+01   0.148E-03 -.224E-03 0.609E-03
   -.517E+02 -.671E+02 0.954E+01   0.530E+02 0.991E+02 -.117E+02   -.132E+01 -.320E+02 0.211E+01   -.146E-03 -.788E-04 -.249E-03
   -.414E+02 -.671E+02 0.231E+02   0.417E+02 0.991E+02 -.281E+02   -.249E+00 -.320E+02 0.504E+01   0.699E-03 0.846E-03 -.824E-03
   -.546E+02 -.687E+02 0.104E+02   0.560E+02 0.101E+03 -.116E+02   -.143E+01 -.321E+02 0.121E+01   0.317E-04 -.396E-03 -.914E-03
   -.946E-01 0.210E+00 0.311E+02   0.275E+00 0.243E+00 -.640E+02   -.183E+00 -.455E+00 0.329E+02   -.671E-04 -.184E-03 0.115E-03
   -.444E+01 -.555E+01 0.197E+02   0.700E+01 0.115E+02 -.524E+02   -.255E+01 -.591E+01 0.326E+02   0.811E-03 0.104E-02 0.119E-02
   0.219E+01 0.287E+01 0.517E+02   -.204E+01 -.223E+01 -.845E+02   -.149E+00 -.636E+00 0.328E+02   0.210E-03 0.213E-03 -.138E-02
   -.559E+00 -.226E+00 0.281E+02   0.105E+01 0.123E+01 -.609E+02   -.496E+00 -.100E+01 0.328E+02   -.415E-04 -.294E-05 -.709E-03
   0.401E+02 0.909E+02 0.906E-01   -.510E+02 -.121E+03 -.212E+02   0.109E+02 0.301E+02 0.211E+02   0.971E-03 0.210E-02 0.142E-02
   0.377E+00 0.175E-01 0.353E+02   -.285E+00 0.493E+00 -.681E+02   -.933E-01 -.512E+00 0.329E+02   0.212E-04 -.105E-03 -.241E-03
   0.106E+03 0.462E+02 0.448E+01   -.105E+03 -.470E+02 -.438E+01   -.190E+01 0.813E+00 -.105E+00   0.369E-04 -.935E-04 -.360E-04
   0.999E+02 0.346E+02 -.246E+02   -.980E+02 -.355E+02 0.234E+02   -.189E+01 0.950E+00 0.121E+01   0.324E-03 0.108E-03 0.135E-03
   0.115E+03 0.535E+02 0.209E+02   -.113E+03 -.542E+02 -.200E+02   -.186E+01 0.740E+00 -.888E+00   -.570E-05 -.154E-03 -.488E-03
   -.108E+03 -.484E+02 -.475E+01   0.106E+03 0.492E+02 0.429E+01   0.199E+01 -.754E+00 0.464E+00   0.132E-03 0.965E-04 -.169E-03
   -.119E+03 -.778E+02 -.102E+02   0.116E+03 0.766E+02 0.102E+02   0.302E+01 0.117E+01 0.660E-01   -.192E-03 -.899E-04 0.115E-02
   -.107E+03 -.462E+02 0.180E+02   0.105E+03 0.470E+02 -.174E+02   0.200E+01 -.786E+00 -.561E+00   0.279E-04 -.111E-05 -.876E-03
   -.965E+02 0.692E+02 0.511E+01   0.962E+02 -.671E+02 -.508E+01   0.342E+00 -.208E+01 -.385E-01   0.727E-04 -.448E-04 -.315E-04
   -.946E+02 0.653E+02 -.168E+02   0.943E+02 -.635E+02 0.158E+02   0.219E+00 -.180E+01 0.988E+00   0.410E-04 0.297E-03 -.292E-04
   -.982E+02 0.790E+02 0.284E+02   0.980E+02 -.769E+02 -.276E+02   0.121E+00 -.206E+01 -.782E+00   0.298E-03 0.158E-03 -.189E-03
   0.914E+02 -.706E+02 -.172E+01   -.911E+02 0.685E+02 0.153E+01   -.293E+00 0.212E+01 0.193E+00   -.212E-04 0.598E-04 -.515E-04
   0.108E+03 -.369E+02 -.569E+01   -.106E+03 0.350E+02 0.588E+01   -.226E+01 0.182E+01 -.202E+00   -.388E-03 0.327E-03 0.109E-02
   0.953E+02 -.698E+02 0.135E+02   -.950E+02 0.677E+02 -.130E+02   -.307E+00 0.212E+01 -.540E+00   0.616E-04 0.119E-04 -.983E-03
   -.116E+02 -.118E+03 0.625E+01   0.993E+01 0.117E+03 -.613E+01   0.163E+01 0.135E+01 -.126E+00   0.509E-04 0.555E-04 -.355E-04
   -.968E+01 -.116E+03 -.160E+02   0.824E+01 0.115E+03 0.154E+02   0.144E+01 0.143E+01 0.629E+00   0.156E-03 0.154E-03 0.113E-03
   -.742E+01 -.120E+03 0.357E+02   0.580E+01 0.119E+03 -.346E+02   0.163E+01 0.122E+01 -.103E+01   -.153E-06 0.275E-03 -.194E-03
   0.134E+02 0.112E+03 -.499E+01   -.117E+02 -.111E+03 0.459E+01   -.165E+01 -.129E+01 0.401E+00   0.717E-04 -.371E-04 -.503E-04
   -.518E+02 0.107E+03 -.774E+01   0.506E+02 -.104E+03 0.760E+01   0.121E+01 -.265E+01 0.140E+00   -.190E-03 0.161E-03 0.112E-02
   0.116E+02 0.117E+03 0.127E+02   -.993E+01 -.116E+03 -.122E+02   -.163E+01 -.130E+01 -.468E+00   0.592E-04 0.580E-04 -.961E-03
   0.608E+01 0.592E+01 -.705E+02   -.588E+01 -.582E+01 0.700E+02   -.197E+00 -.101E+00 0.508E+00   -.130E-03 -.607E-04 -.266E-03
   -.804E+01 -.136E+02 -.299E+02   0.774E+01 0.133E+02 0.309E+02   0.308E+00 0.361E+00 -.986E+00   0.445E-03 -.748E-03 0.555E-03
   0.275E+01 -.436E+00 -.450E+02   -.269E+01 0.418E+00 0.454E+02   -.621E-01 0.118E-01 -.422E+00   -.545E-04 0.791E-04 -.550E-03
   -.242E+00 0.109E+02 0.364E+02   0.362E+00 -.106E+02 -.372E+02   -.116E+00 -.229E+00 0.805E+00   -.560E-04 -.167E-03 -.152E-03
   0.153E+01 -.535E+01 0.658E+02   -.190E+01 0.547E+01 -.649E+02   0.364E+00 -.124E+00 -.907E+00   -.220E-03 0.158E-03 0.539E-03
   -.170E+01 -.395E+00 0.587E+02   0.168E+01 0.404E+00 -.586E+02   0.199E-01 -.985E-02 -.148E+00   -.482E-04 0.531E-04 -.576E-03
   0.400E+01 -.342E+00 -.601E+02   -.390E+01 0.317E+00 0.599E+02   -.110E+00 0.209E-01 0.177E+00   -.278E-04 0.563E-04 0.191E-03
   0.107E+02 -.159E+02 -.643E+02   -.109E+02 0.157E+02 0.636E+02   0.214E+00 0.207E+00 0.766E+00   -.653E-04 -.881E-04 0.865E-03
   0.419E+01 -.257E+01 -.376E+02   -.415E+01 0.254E+01 0.385E+02   -.407E-01 0.167E-01 -.838E+00   -.151E-04 -.173E-03 -.962E-03
   -.381E+01 0.405E+01 0.444E+02   0.379E+01 -.400E+01 -.448E+02   0.241E-01 -.530E-01 0.439E+00   -.400E-04 0.106E-03 0.170E-03
   -.429E+01 0.221E+02 0.301E+02   0.448E+01 -.221E+02 -.310E+02   -.189E+00 -.874E-01 0.954E+00   0.153E-03 -.213E-03 0.110E-02
   -.508E+01 -.270E+01 0.703E+02   0.493E+01 0.270E+01 -.698E+02   0.152E+00 0.435E-02 -.536E+00   -.151E-03 0.411E-04 -.938E-03
   0.103E+02 0.414E+02 0.220E+01   -.113E+02 -.407E+02 -.203E+01   0.102E+01 -.750E+00 -.176E+00   -.152E-03 -.102E-03 -.761E-05
   0.124E+02 0.388E+02 0.476E+01   -.134E+02 -.382E+02 -.482E+01   0.996E+00 -.651E+00 0.634E-01   -.547E-04 0.145E-03 0.518E-04
   0.849E+01 0.457E+02 0.309E+01   -.946E+01 -.449E+02 -.260E+01   0.964E+00 -.760E+00 -.494E+00   -.221E-03 -.121E-03 -.149E-03
   -.733E+01 -.427E+02 -.950E+00   0.831E+01 0.419E+02 0.757E+00   -.981E+00 0.816E+00 0.193E+00   -.155E-03 -.739E-04 -.443E-04
   -.179E+02 -.297E+02 -.703E+01   0.197E+02 0.287E+02 0.686E+01   -.185E+01 0.102E+01 0.160E+00   0.816E-04 0.923E-04 0.487E-03
   -.100E+02 -.407E+02 0.316E+01   0.111E+02 0.399E+02 -.275E+01   -.103E+01 0.794E+00 -.409E+00   -.124E-03 -.118E-03 -.445E-03
   -.411E+02 -.129E+02 0.183E+01   0.409E+02 0.117E+02 -.172E+01   0.163E+00 0.126E+01 -.111E+00   -.111E-03 -.580E-04 0.925E-05
   -.429E+02 -.167E+02 0.163E+01   0.426E+02 0.154E+02 -.213E+01   0.269E+00 0.133E+01 0.494E+00   0.642E-04 -.203E-03 0.131E-03
   -.442E+02 -.127E+02 0.902E+00   0.439E+02 0.117E+02 -.256E+00   0.268E+00 0.105E+01 -.641E+00   0.660E-04 0.227E-04 -.880E-04
   0.400E+02 0.133E+02 -.232E+00   -.398E+02 -.121E+02 0.277E+00   -.215E+00 -.125E+01 -.441E-01   -.229E-03 -.268E-04 -.410E-05
   0.459E+02 -.337E+01 -.198E+01   -.460E+02 0.547E+01 0.208E+01   0.576E-01 -.210E+01 -.107E+00   -.125E-04 -.197E-03 0.366E-03
   0.410E+02 0.127E+02 0.286E+01   -.408E+02 -.114E+02 -.250E+01   -.185E+00 -.134E+01 -.359E+00   -.247E-04 0.259E-04 -.492E-03
   0.313E+02 -.284E+02 0.220E+00   -.302E+02 0.289E+02 -.520E-01   -.113E+01 -.526E+00 -.167E+00   0.187E-04 -.980E-04 -.480E-04
   0.324E+02 -.292E+02 -.682E+01   -.316E+02 0.296E+02 0.652E+01   -.805E+00 -.315E+00 0.303E+00   -.246E-05 -.313E-03 -.454E-04
   0.300E+02 -.360E+02 0.354E+01   -.289E+02 0.365E+02 -.286E+01   -.114E+01 -.493E+00 -.686E+00   -.834E-04 -.222E-04 -.165E-03
   -.300E+02 0.280E+02 0.132E+01   0.288E+02 -.285E+02 -.150E+01   0.121E+01 0.564E+00 0.177E+00   -.101E-05 -.116E-03 -.384E-04
   -.170E+02 0.138E+02 0.104E+02   0.168E+02 -.141E+02 -.832E+01   0.174E+00 0.302E+00 -.210E+01   0.441E-03 0.997E-03 0.100E-02
   -.319E+02 0.284E+02 0.349E+01   0.307E+02 -.288E+02 -.306E+01   0.120E+01 0.435E+00 -.419E+00   -.404E-04 -.125E-03 -.484E-03
   0.910E+00 0.181E+01 -.745E+02   -.103E+01 -.202E+01 0.824E+02   0.121E+00 0.213E+00 -.785E+01   0.978E-05 -.454E-06 -.223E-04
   0.922E+00 -.246E+01 -.776E+02   -.528E+00 0.397E+01 0.856E+02   -.400E+00 -.153E+01 -.795E+01   0.547E-04 0.104E-03 0.182E-03
   0.103E+00 0.749E+00 -.750E+02   -.120E+00 -.860E+00 0.828E+02   0.147E-01 0.106E+00 -.785E+01   0.899E-05 -.652E-05 -.713E-04
   0.336E+00 0.875E+00 -.751E+02   -.382E+00 -.974E+00 0.830E+02   0.445E-01 0.963E-01 -.786E+01   0.434E-05 -.137E-04 0.213E-04
   -.794E+01 -.128E+02 0.265E+02   0.957E+01 0.171E+02 -.294E+02   -.162E+01 -.422E+01 0.286E+01   0.137E-04 -.514E-04 0.186E-03
   0.460E+00 0.162E+01 -.734E+02   -.500E+00 -.182E+01 0.812E+02   0.405E-01 0.199E+00 -.783E+01   0.223E-04 0.840E-05 -.145E-03
   0.457E+01 0.109E+02 -.749E+02   -.517E+01 -.122E+02 0.828E+02   0.621E+00 0.139E+01 -.780E+01   0.857E-04 0.111E-03 0.323E-04
 -----------------------------------------------------------------------------------------------
   -.600E+01 -.146E+02 -.140E+03   -.194E-12 -.549E-12 -.711E-13   0.601E+01 0.146E+02 0.140E+03   -.202E-02 -.274E-02 -.329E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83697      0.70123      0.43118        -0.004223     -0.002715     -0.000879
      2.73934      0.63710      7.37945         0.007260      0.006736     -0.003615
      2.83634      0.68076     14.24828        -0.004490      0.000675     -0.000902
      1.89665      7.53010      6.37887        -0.001347     -0.001952      0.000618
      2.09208      7.57523     13.25745         0.007046      0.003061     -0.001147
      1.90360      7.55141     20.20832         0.000818     -0.002830     -0.001874
      7.56796      2.12315      0.44598        -0.001241     -0.003002     -0.000020
      7.66018      2.09050      7.39247        -0.007104      0.000426     -0.004745
      7.49136      2.13223     14.28265         0.006494      0.000992      0.001713
     -2.69415      6.12402      6.36344        -0.006470     -0.000757      0.002007
     -2.89393      6.21849     13.22326        -0.007119     -0.000977     -0.001937
     -2.72684      6.13911     20.19331        -0.003992     -0.002975     -0.002383
      3.94754      5.45081      0.41700        -0.001585     -0.005444     -0.002797
      3.93499      5.36870      7.32387        -0.000113      0.006880      0.000638
      3.91926      5.33156     14.18964        -0.002537     -0.008099     -0.005915
      0.83288      2.93150      6.41388        -0.001260     -0.002106     -0.002911
      0.80569      2.85855     13.38765         0.012380      0.035388      0.016095
      0.83575      2.90520     20.23062        -0.000014      0.003569      0.000784
      1.92305      7.60802      3.88253        -0.002869     -0.003256      0.000630
      1.94603      7.55135     10.77281        -0.004174      0.000326     -0.000658
      1.91362      7.58467     17.70623        -0.005253     -0.002303     -0.001190
      2.93076      0.73109      2.93316        -0.000332     -0.002566     -0.000575
      3.00895      0.71647      9.87441        -0.002822      0.000478     -0.001438
      2.90860      0.67799     16.74991         0.002789     -0.002578     -0.001266
     -2.72024      6.15473      3.86224        -0.004616     -0.002311      0.001499
     -2.75082      6.16735     10.74187         0.000790     -0.002000     -0.000558
     -2.73628      6.14936     17.69072         0.001225     -0.000908     -0.001455
      7.45921      2.16377      2.94463        -0.004082     -0.002009     -0.000204
      7.36056      2.17053      9.87224         0.004599     -0.006402     -0.003228
      7.44784      2.15172     16.78125        -0.004201     -0.001655     -0.000406
      0.82735      2.73432      3.91631        -0.000472     -0.000075     -0.001438
      0.76201      2.43474     10.94890         0.002905      0.001115      0.015881
      0.81635      2.79369     17.73353        -0.001957     -0.008522      0.002106
      3.96480      5.43837      2.91866        -0.002017     -0.000543     -0.002853
      3.96631      5.38655      9.83345        -0.000755     -0.005808     -0.001033
      3.95233      5.48167     16.70054         0.001315      0.013073     -0.007917
     -0.83785      4.03666      1.70114        -0.004841     -0.004079      0.000758
     -0.82824      4.00959      8.69267         0.002478     -0.007216     -0.001904
     -0.87060      4.02716     15.52660         0.002800      0.003519      0.007049
      5.63015      4.25747      5.10079        -0.005014     -0.004983      0.000736
      5.67883      4.18278     11.99202         0.008524     -0.009334     -0.003700
      5.61670      4.25404     18.93348        -0.000509     -0.000725     -0.004208
      1.71649      5.53606      1.67975         0.000485     -0.003492     -0.001623
      1.71545      5.54381      8.59730         0.000420     -0.006347     -0.000097
      1.70665      5.50446     15.47675        -0.002641      0.002838     -0.000352
      3.06444      2.74548      5.14449         0.001646     -0.001678     -0.000969
      3.04042      2.64970     12.08259         0.005442      0.007114      0.001848
      3.06573      2.74629     18.95318        -0.002984     -0.002528      0.000557
     -0.85336      7.00448      1.65568        -0.003476     -0.000947     -0.000836
     -0.82330      6.99660      8.56088        -0.005863      0.000200     -0.002019
     -0.86838      6.96344     15.45151        -0.003991     -0.006661     -0.005798
      5.66614      1.29609      5.17115        -0.003160     -0.001575     -0.000902
      5.66183      1.24243     12.06648        -0.001078     -0.000375     -0.000293
      5.64295      1.27977     18.97511        -0.001127     -0.004916      0.002683
      5.03623      1.04268      1.61655        -0.002094     -0.003114     -0.002570
      5.01052      1.05426      8.43409         0.004318     -0.003630      0.005391
      5.02653      1.00325     15.44203        -0.001050     -0.004965     -0.006368
     -0.24840      7.26407      5.12085        -0.001280     -0.003267      0.000783
     -0.12912      7.17466     12.12973        -0.000217     -0.000771      0.005671
     -0.24570      7.24126     18.94632        -0.002456     -0.002654      0.003512
      6.15578      3.84701      1.62845        -0.003168     -0.002328     -0.000920
      6.16403      3.83794      8.47314         0.001571     -0.000415      0.004992
      6.12424      3.85164     15.48645         0.000891     -0.002182     -0.000055
     -1.36021      4.42833      5.09679        -0.004233      0.000272      0.001887
     -1.37069      4.54914     12.07210         0.004935      0.001615      0.000342
     -1.37364      4.43991     18.93508        -0.001609     -0.001834     -0.000752
      3.16111      3.41511      1.67113        -0.001138     -0.003444      0.001231
      3.09368      3.37873      8.61881         0.004578     -0.002742     -0.007261
      3.15333      3.38353     15.55390         0.002396      0.003730      0.010284
      1.61723      4.86248      5.04031        -0.000098     -0.002377     -0.000359
      1.56482      4.70851     11.86540         0.010123      0.013530     -0.016893
      1.62995      4.87276     18.89757        -0.000397     -0.002948     -0.006229
      0.00917      0.00964      1.90498        -0.001937     -0.001823     -0.002138
      4.73952      8.21735      8.79204         0.013103      0.024976     -0.058876
      4.77021      8.27928     15.73341         0.002103      0.001945     -0.010573
      0.00005     -0.01100      5.37237        -0.002006      0.000078      0.002489
      9.63792      0.23091     12.05647         0.002531      0.014630      0.009733
      0.00386      0.00827     19.16827        -0.001348     -0.001809     -0.002127
      1.20217      2.07862      1.67277        -0.001798     -0.002206     -0.000084
      1.13830      2.01960      8.53379         0.004889      0.008921     -0.002391
      1.20777      2.05341     15.58118         0.002726      0.002630      0.000508
      3.57385      6.19639      5.08789        -0.000808     -0.001266     -0.001094
      3.53609      6.05311     12.00778         0.005416      0.008935     -0.005328
      3.58592      6.20286     18.94830        -0.000393     -0.001850     -0.002272
      7.16798      0.00945      1.66144        -0.001895     -0.003036      0.000288
      7.12801     -0.00688      8.51782         0.006208     -0.001822      0.001704
      7.16787     -0.00187     15.53321         0.000641     -0.001213     -0.000984
      2.38512      0.00485      5.09164        -0.000591     -0.002302     -0.000104
      2.64809     -0.02305     12.03552        -0.001459     -0.000758     -0.001014
      2.39824     -0.00044     18.96452        -0.001826     -0.001316     -0.000644
     -3.57607      6.20852      1.65046        -0.001490     -0.002065     -0.000194
     -3.57726      6.18355      8.49184        -0.006621      0.002239      0.004402
      5.96361      6.21239     15.50710         0.002755     -0.000813     -0.001915
     -1.19599      2.06151      5.10679        -0.001489      0.000211     -0.001728
      7.95315      2.29317     12.06450        -0.007895      0.000738     -0.001578
     -1.19393      2.07941     18.97863        -0.001492     -0.002340      0.000810
      0.02394      5.48656      6.82333        -0.001603     -0.001858     -0.000451
      0.04045      5.41215     13.81952         0.005571     -0.007930     -0.000693
      0.01768      5.50290     20.69236        -0.000989     -0.005475      0.000484
      4.74235      2.83150      6.79056         0.003337     -0.006992      0.000392
      4.73046      2.77413     13.80571        -0.001734      0.003520      0.000617
      4.76763      2.78533     20.66962        -0.002314     -0.000222     -0.000763
      4.79730      2.74123      3.38480        -0.001767     -0.004013     -0.000415
      4.75502      2.70450     10.24922        -0.000034      0.000186      0.000108
      4.79421      2.71954     17.26587         0.001965     -0.008276      0.000014
     -0.01289      5.55946      3.36487        -0.001679     -0.002507      0.000037
     -0.01169      5.59661     10.26114        -0.000910      0.003403     -0.002040
     -0.01522      5.53350     17.23481        -0.002092      0.003715      0.000244
      3.68289      0.26280      1.65827        -0.001823     -0.006684      0.000712
      3.67703      0.24855      8.54834         0.000081     -0.001955     -0.001015
      3.67330      0.22356     15.48143        -0.001853      0.004115     -0.004038
      1.11032      8.03410      5.13470        -0.001682     -0.007928     -0.000644
      1.20263      7.99309     12.06012         0.000431      0.001890     -0.003299
      1.10787      8.02116     18.96457        -0.000940      0.000103      0.002700
      7.50713      3.06456      1.68025         0.000555     -0.000609      0.001293
      7.50558      3.05208      8.59413         0.002152     -0.000465     -0.002378
      7.47070      3.06415     15.53185        -0.006311     -0.006338      0.004387
     -2.70710      5.21886      5.10108         0.000248      0.000299      0.000445
     -2.76234      5.27194     12.00717         0.001413     -0.002669     -0.004814
     -2.72520      5.22392     18.94234        -0.003537     -0.003039     -0.000907
      3.16195      4.97773      1.67306        -0.004600     -0.001167      0.000179
      3.14090      4.94068      8.58892        -0.001666      0.001115      0.000827
      3.15206      4.94451     15.49271         0.007518     -0.000786      0.001333
      1.61736      3.30231      5.12216        -0.003479      0.000449     -0.002627
      1.58031      3.16608     12.08374         0.009187      0.011309     -0.001465
      1.62292      3.31219     18.95858         0.001473     -0.003600      0.001601
     -4.79123      8.23395      6.35008         0.000780      0.005320     -0.007296
      0.14293      0.43929     13.01342        -0.006471     -0.012523      0.021317
      0.00186     -0.00549     20.14718        -0.002205     -0.004165      0.002917
      0.00359     -0.00287      2.88324        -0.001548     -0.002464      0.000830
      0.40329      1.09424     11.54480         0.010343      0.026964      0.028324
      4.76503      8.25475     16.71314         0.000779     -0.000946     -0.008498
      4.66286      8.04550      9.74813         0.025322      0.047321      0.073445
 -----------------------------------------------------------------------------------
    total drift:                                0.006703     -0.009625     -0.008308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.73656498 eV

  energy  without entropy=     -941.73656498  energy(sigma->0) =     -941.73656498
 
 d Force = 0.1852944E-02[ 0.172E-02, 0.199E-02]  d Energy = 0.1859895E-02-0.695E-05
 d Force =-0.3197518E+00[-0.318E+00,-0.321E+00]  d Ewald  =-0.3197540E+00 0.222E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.47782     -2.71328     -0.18263
     -2.71328    -49.80957     -1.22755
     -0.18263     -1.22755    -48.79701
  FORCES: max atom, RMS     0.090965    0.012940
  FORCE total and by dimension    0.149230    0.073445
  Stress total and by dimension   85.029665   49.809565
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-02   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0164
 eigenvalue spectrum of G is  6.2765  1.7562


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.50 KBytes
  max/ min on nodes  :       5768.62       4785.22

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time   11.34: real time   11.39


----------------------------------------- Iteration   97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8351785E-02  (-0.6579308E+00)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8752503 magnetization 

 Broyden mixing:
  rms(total) = 0.50506E-01    rms(broyden)= 0.50189E-01
  rms(prec ) = 0.51564E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.84169973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09564715
  PAW double counting   =    101790.79078718  -101787.01321570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.82487691
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.72821316 eV

  energy without entropy =     -941.72821316  energy(sigma->0) =     -941.72821316


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1510624E-01  (-0.1671676E-01)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8751503 magnetization 

 Broyden mixing:
  rms(total) = 0.23777E-01    rms(broyden)= 0.23707E-01
  rms(prec ) = 0.24800E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9474
  0.9474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.75471993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09017179
  PAW double counting   =    101795.69480991  -101791.92503177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.91369426
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74331940 eV

  energy without entropy =     -941.74331940  energy(sigma->0) =     -941.74331940


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5105
 total energy-change (2. order) : 0.9646765E-03  (-0.4700881E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8745223 magnetization 

 Broyden mixing:
  rms(total) = 0.15140E-01    rms(broyden)= 0.15132E-01
  rms(prec ) = 0.15842E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6748
  1.0339  2.3158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.83549620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09550584
  PAW double counting   =    101794.20241697  -101790.43372876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83619743
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74235472 eV

  energy without entropy =     -941.74235472  energy(sigma->0) =     -941.74235472


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4381
 total energy-change (2. order) : 0.1537392E-03  (-0.3227981E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8737501 magnetization 

 Broyden mixing:
  rms(total) = 0.52814E-02    rms(broyden)= 0.52761E-02
  rms(prec ) = 0.55951E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3515
  2.2734  0.8906  0.8906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.93201531
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10122988
  PAW double counting   =    101791.26190368  -101787.49007575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74838833
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74220099 eV

  energy without entropy =     -941.74220099  energy(sigma->0) =     -941.74220099


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.13: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.55

 eigenvalue-minimisations  :  6505
 total energy-change (2. order) : 0.8489854E-04  (-0.2088570E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8736543 magnetization 

 Broyden mixing:
  rms(total) = 0.27029E-02    rms(broyden)= 0.27025E-02
  rms(prec ) = 0.28475E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4206
  2.3548  1.2083  1.2083  0.9110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.91270630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09978308
  PAW double counting   =    101791.17094270  -101787.39773269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76754772
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74211609 eV

  energy without entropy =     -941.74211609  energy(sigma->0) =     -941.74211609


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.49: real time    1.50

 eigenvalue-minimisations  :  6134
 total energy-change (2. order) :-0.9392243E-06  (-0.1894793E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8737359 magnetization 

 Broyden mixing:
  rms(total) = 0.11337E-02    rms(broyden)= 0.11315E-02
  rms(prec ) = 0.12039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4031
  2.4737  1.0398  1.0398  1.2310  1.2310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.90217971
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09881449
  PAW double counting   =    101790.79147912  -101787.01492550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.78045028
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74211703 eV

  energy without entropy =     -941.74211703  energy(sigma->0) =     -941.74211703


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.11: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6123
 total energy-change (2. order) : 0.1151639E-06  (-0.4549905E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8736285 magnetization 

 Broyden mixing:
  rms(total) = 0.67904E-03    rms(broyden)= 0.67873E-03
  rms(prec ) = 0.71556E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4496
  2.6170  2.0285  1.0510  1.0510  0.9750  0.9750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.91269054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09948398
  PAW double counting   =    101790.85685956  -101787.07954132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77137344
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74211691 eV

  energy without entropy =     -941.74211691  energy(sigma->0) =     -941.74211691


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.31: real time    0.31
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  4967
 total energy-change (2. order) :-0.3560563E-06  (-0.1236645E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8735858 magnetization 

 Broyden mixing:
  rms(total) = 0.13848E-03    rms(broyden)= 0.13838E-03
  rms(prec ) = 0.14752E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3914
  2.6163  2.0735  1.0453  1.0453  1.0143  1.0143  0.9307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.91407177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09945284
  PAW double counting   =    101790.87092887  -101787.09157359
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77199847
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74211727 eV

  energy without entropy =     -941.74211727  energy(sigma->0) =     -941.74211727


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   97(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.94

 eigenvalue-minimisations  :  2882
 total energy-change (2. order) :-0.2379529E-06  (-0.3265867E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8735858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49530.00325562
  -Hartree energ DENC   =    -17328.91429309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09943701
  PAW double counting   =    101790.87233406  -101787.09259983
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77214050
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74211750 eV

  energy without entropy =     -941.74211750  energy(sigma->0) =     -941.74211750


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2378       2 -71.5268       3 -71.5957       4 -71.3403       5 -71.8466
       6 -71.2590       7 -71.2293       8 -71.4960       9 -71.6659      10 -71.3270
      11 -71.7842      12 -71.2501      13 -71.2337      14 -71.5254      15 -71.6296
      16 -71.3437      17 -71.8374      18 -71.2692      19 -71.2867      20 -71.8281
      21 -71.3435      22 -71.2086      23 -71.5965      24 -71.4687      25 -71.3108
      26 -71.8087      27 -71.3294      28 -71.2120      29 -71.6568      30 -71.5025
      31 -71.2884      32 -72.2802      33 -71.3614      34 -71.2047      35 -71.6023
      36 -71.4663      37 -71.4498      38 -71.7967      39 -71.7722      40 -71.5480
      41 -72.1096      42 -71.5342      43 -71.4421      44 -71.7513      45 -71.7890
      46 -71.5586      47 -72.0752      48 -71.5432      49 -71.4566      50 -71.7814
      51 -71.7461      52 -71.5302      53 -72.1472      54 -71.5378      55 -71.4308
      56 -71.7471      57 -71.7323      58 -71.5093      59 -72.1789      60 -71.5079
      61 -71.4239      62 -71.7483      63 -71.7452      64 -71.5158      65 -72.1314
      66 -71.5022      67 -71.4253      68 -71.7503      69 -71.7509      70 -71.5260
      71 -72.1677      72 -71.5141      73 -70.9022      74 -71.2840      75 -71.1963
      76 -70.9956      77 -73.8662      78 -70.9729      79 -44.2994      80 -44.7643
      81 -44.5245      82 -44.4140      83 -45.3012      84 -44.4127      85 -44.3078
      86 -44.5878      87 -44.6026      88 -44.4055      89 -44.9944      90 -44.3721
      91 -44.3060      92 -44.6007      93 -44.6229      94 -44.3945      95 -45.1404
      96 -44.3709      97 -44.8477      98 -45.0466      99 -44.6446     100 -44.6877
     101 -45.0380     102 -44.5746     103 -44.6624     104 -45.1131     105 -44.7828
     106 -44.5653     107 -44.9774     108 -44.7369     109 -86.2673     110 -86.5938
     111 -86.5714     112 -86.3538     113 -86.9250     114 -86.3463     115 -86.2652
     116 -86.6077     117 -86.5973     118 -86.3584     119 -86.8832     120 -86.3407
     121 -86.2620     122 -86.5939     123 -86.5933     124 -86.3655     125 -87.0263
     126 -86.3555     127 -35.7285     128 -37.7793     129 -35.6816     130 -35.6285
     131 -36.4700     132 -35.8814     133 -36.0965
 
 
 
 E-fermi :   2.3158     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2876      2.00000
      3     -36.2219      2.00000
      4     -36.1687      2.00000
      5     -36.1553      2.00000
      6     -36.1367      2.00000
      7     -36.1040      2.00000
      8     -35.9551      2.00000
      9     -35.8981      2.00000
     10     -35.8819      2.00000
     11     -35.8548      2.00000
     12     -35.8151      2.00000
     13     -35.7717      2.00000
     14     -35.7567      2.00000
     15     -35.7463      2.00000
     16     -35.7287      2.00000
     17     -35.7285      2.00000
     18     -35.7160      2.00000
     19     -35.6932      2.00000
     20     -35.6850      2.00000
     21     -35.6586      2.00000
     22     -35.5385      2.00000
     23     -35.5356      2.00000
     24     -35.5288      2.00000
     25     -35.5182      2.00000
     26     -35.4983      2.00000
     27     -35.4964      2.00000
     28     -35.4329      2.00000
     29     -35.4304      2.00000
     30     -35.4238      2.00000
     31     -18.8074      2.00000
     32     -18.6453      2.00000
     33     -18.6035      2.00000
     34     -18.4222      2.00000
     35     -18.3546      2.00000
     36     -18.3152      2.00000
     37     -18.3061      2.00000
     38     -18.2814      2.00000
     39     -18.2391      2.00000
     40     -18.2232      2.00000
     41     -18.0928      2.00000
     42     -18.0784      2.00000
     43     -18.0418      2.00000
     44     -18.0358      2.00000
     45     -18.0205      2.00000
     46     -18.0133      2.00000
     47     -17.9650      2.00000
     48     -17.8851      2.00000
     49     -17.8823      2.00000
     50     -17.7016      2.00000
     51     -17.6137      2.00000
     52     -17.5712      2.00000
     53     -17.5331      2.00000
     54     -17.5015      2.00000
     55     -17.4580      2.00000
     56     -17.4399      2.00000
     57     -17.4155      2.00000
     58     -17.3675      2.00000
     59     -17.3543      2.00000
     60     -17.3491      2.00000
     61     -17.3045      2.00000
     62     -17.2908      2.00000
     63     -17.2805      2.00000
     64     -17.2663      2.00000
     65     -17.2319      2.00000
     66     -17.1995      2.00000
     67     -17.1897      2.00000
     68     -17.1854      2.00000
     69     -17.1748      2.00000
     70     -17.1737      2.00000
     71     -17.1567      2.00000
     72     -17.1340      2.00000
     73     -17.1078      2.00000
     74     -17.0947      2.00000
     75     -17.0751      2.00000
     76     -17.0591      2.00000
     77     -17.0553      2.00000
     78     -17.0492      2.00000
     79     -17.0487      2.00000
     80     -17.0364      2.00000
     81     -17.0080      2.00000
     82     -17.0032      2.00000
     83     -16.9973      2.00000
     84     -16.9914      2.00000
     85     -16.9736      2.00000
     86     -16.9666      2.00000
     87     -16.9525      2.00000
     88     -16.9482      2.00000
     89     -16.9432      2.00000
     90     -16.9354      2.00000
     91     -16.9074      2.00000
     92     -16.9010      2.00000
     93     -16.8895      2.00000
     94     -16.8850      2.00000
     95     -16.8809      2.00000
     96     -16.8775      2.00000
     97     -16.8641      2.00000
     98     -16.8468      2.00000
     99     -16.8336      2.00000
    100     -16.8264      2.00000
    101     -16.8215      2.00000
    102     -16.8190      2.00000
    103     -16.8173      2.00000
    104     -16.7886      2.00000
    105     -16.7753      2.00000
    106     -16.7691      2.00000
    107     -16.7634      2.00000
    108     -16.7581      2.00000
    109     -16.7551      2.00000
    110     -16.7303      2.00000
    111     -16.7224      2.00000
    112     -16.7070      2.00000
    113     -16.6925      2.00000
    114     -16.6891      2.00000
    115     -16.6871      2.00000
    116     -16.6778      2.00000
    117     -16.6715      2.00000
    118     -16.6660      2.00000
    119     -16.6627      2.00000
    120     -16.6537      2.00000
    121     -16.6370      2.00000
    122     -16.6310      2.00000
    123     -16.6001      2.00000
    124     -16.5958      2.00000
    125     -16.5726      2.00000
    126     -16.5643      2.00000
    127     -16.5558      2.00000
    128     -16.5529      2.00000
    129     -16.5485      2.00000
    130     -16.5388      2.00000
    131     -16.5374      2.00000
    132     -16.4623      2.00000
    133     -16.4580      2.00000
    134     -16.4421      2.00000
    135     -16.4298      2.00000
    136     -16.4248      2.00000
    137     -16.3972      2.00000
    138     -16.3432      2.00000
    139     -16.3401      2.00000
    140     -15.8755      2.00000
    141     -15.7457      2.00000
    142     -15.7421      2.00000
    143     -15.7113      2.00000
    144     -15.5901      2.00000
    145     -15.5600      2.00000
    146     -15.5349      2.00000
    147     -15.4697      2.00000
    148     -15.4290      2.00000
    149     -15.4065      2.00000
    150     -15.3855      2.00000
    151     -15.3764      2.00000
    152     -15.3674      2.00000
    153     -15.3588      2.00000
    154     -15.3516      2.00000
    155     -15.3058      2.00000
    156     -15.2728      2.00000
    157     -15.2671      2.00000
    158     -15.2261      2.00000
    159     -15.2188      2.00000
    160     -15.2079      2.00000
    161     -15.2032      2.00000
    162     -15.1916      2.00000
    163     -15.1792      2.00000
    164     -15.1764      2.00000
    165     -15.1594      2.00000
    166     -15.1525      2.00000
    167     -15.1454      2.00000
    168     -15.1316      2.00000
    169     -15.1255      2.00000
    170     -15.0920      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0597      2.00000
    174     -15.0557      2.00000
    175     -15.0253      2.00000
    176     -14.9781      2.00000
    177     -14.9745      2.00000
    178     -14.9676      2.00000
    179     -14.9571      2.00000
    180     -14.9513      2.00000
    181     -14.9466      2.00000
    182     -14.9351      2.00000
    183     -14.9302      2.00000
    184     -14.9278      2.00000
    185     -14.8916      2.00000
    186     -14.8538      2.00000
    187     -14.8497      2.00000
    188     -14.8380      2.00000
    189     -14.8342      2.00000
    190     -14.8323      2.00000
    191     -14.8107      2.00000
    192     -14.7581      2.00000
    193     -14.7537      2.00000
    194     -14.7432      2.00000
    195     -14.7398      2.00000
    196     -14.5685      2.00000
    197     -14.5393      2.00000
    198     -14.4497      2.00000
    199      -6.5025      2.00000
    200      -5.5340      2.00000
    201      -5.2770      2.00000
    202      -5.2270      2.00000
    203      -5.1546      2.00000
    204      -5.1221      2.00000
    205      -4.9765      2.00000
    206      -4.9514      2.00000
    207      -4.9395      2.00000
    208      -4.9247      2.00000
    209      -4.9109      2.00000
    210      -4.8144      2.00000
    211      -4.7357      2.00000
    212      -4.7287      2.00000
    213      -4.6806      2.00000
    214      -4.6709      2.00000
    215      -4.6427      2.00000
    216      -4.5876      2.00000
    217      -4.5863      2.00000
    218      -3.5990      2.00000
    219      -3.3862      2.00000
    220      -3.3283      2.00000
    221      -3.2347      2.00000
    222      -3.1890      2.00000
    223      -3.0931      2.00000
    224      -3.0816      2.00000
    225      -3.0673      2.00000
    226      -3.0429      2.00000
    227      -3.0223      2.00000
    228      -3.0185      2.00000
    229      -2.9825      2.00000
    230      -2.9306      2.00000
    231      -2.9175      2.00000
    232      -2.8907      2.00000
    233      -2.8804      2.00000
    234      -2.8432      2.00000
    235      -2.8332      2.00000
    236      -2.8289      2.00000
    237      -2.8175      2.00000
    238      -2.8137      2.00000
    239      -2.7881      2.00000
    240      -2.7689      2.00000
    241      -2.7538      2.00000
    242      -2.7445      2.00000
    243      -2.7264      2.00000
    244      -2.7118      2.00000
    245      -2.6620      2.00000
    246      -2.6609      2.00000
    247      -2.6396      2.00000
    248      -2.6337      2.00000
    249      -2.6205      2.00000
    250      -2.6126      2.00000
    251      -2.5999      2.00000
    252      -2.5578      2.00000
    253      -2.5482      2.00000
    254      -2.5288      2.00000
    255      -2.5230      2.00000
    256      -2.5218      2.00000
    257      -2.4716      2.00000
    258      -2.4597      2.00000
    259      -2.4412      2.00000
    260      -2.4365      2.00000
    261      -2.3615      2.00000
    262      -2.3541      2.00000
    263      -2.3495      2.00000
    264      -2.3419      2.00000
    265      -2.3324      2.00000
    266      -2.3190      2.00000
    267      -2.2945      2.00000
    268      -2.2920      2.00000
    269      -2.2914      2.00000
    270      -2.2120      2.00000
    271      -2.1944      2.00000
    272      -2.1900      2.00000
    273      -2.1660      2.00000
    274      -2.1642      2.00000
    275      -2.0868      2.00000
    276      -1.9356      2.00000
    277      -1.6294      2.00000
    278      -1.4642      2.00000
    279      -1.3560      2.00000
    280      -1.2831      2.00000
    281      -1.1387      2.00000
    282      -1.0645      2.00000
    283      -1.0422      2.00000
    284      -0.9991      2.00000
    285      -0.9452      2.00000
    286      -0.8981      2.00000
    287      -0.8940      2.00000
    288      -0.8643      2.00000
    289      -0.8406      2.00000
    290      -0.8251      2.00000
    291      -0.7962      2.00000
    292      -0.7486      2.00000
    293      -0.7265      2.00000
    294      -0.7125      2.00000
    295      -0.6991      2.00000
    296      -0.6758      2.00000
    297      -0.6327      2.00000
    298      -0.6201      2.00000
    299      -0.6061      2.00000
    300      -0.5996      2.00000
    301      -0.5797      2.00000
    302      -0.5744      2.00000
    303      -0.5382      2.00000
    304      -0.5229      2.00000
    305      -0.5175      2.00000
    306      -0.5144      2.00000
    307      -0.4556      2.00000
    308      -0.4425      2.00000
    309      -0.4285      2.00000
    310      -0.4177      2.00000
    311      -0.4071      2.00000
    312      -0.4022      2.00000
    313      -0.3948      2.00000
    314      -0.3851      2.00000
    315      -0.3773      2.00000
    316      -0.3553      2.00000
    317      -0.3078      2.00000
    318      -0.2925      2.00000
    319      -0.2798      2.00000
    320      -0.2756      2.00000
    321      -0.2504      2.00000
    322      -0.2454      2.00000
    323      -0.2380      2.00000
    324      -0.2338      2.00000
    325      -0.1810      2.00000
    326      -0.1783      2.00000
    327      -0.1689      2.00000
    328      -0.1279      2.00000
    329      -0.1161      2.00000
    330      -0.1114      2.00000
    331      -0.1045      2.00000
    332      -0.1002      2.00000
    333      -0.0890      2.00000
    334      -0.0834      2.00000
    335      -0.0338      2.00000
    336      -0.0139      2.00000
    337      -0.0018      2.00000
    338       0.0097      2.00000
    339       0.0929      2.00000
    340       0.1062      2.00000
    341       0.1106      2.00000
    342       0.1234      2.00000
    343       0.1416      2.00000
    344       0.1575      2.00000
    345       0.1964      2.00000
    346       0.2012      2.00000
    347       0.2173      2.00000
    348       0.2237      2.00000
    349       0.2511      2.00000
    350       0.2576      2.00000
    351       0.2667      2.00000
    352       0.2903      2.00000
    353       0.3022      2.00000
    354       0.3169      2.00000
    355       0.3688      2.00000
    356       0.3752      2.00000
    357       0.3984      2.00000
    358       0.4025      2.00000
    359       0.4149      2.00000
    360       0.4301      2.00000
    361       0.4440      2.00000
    362       0.4470      2.00000
    363       0.5164      2.00000
    364       0.5176      2.00000
    365       0.5708      2.00000
    366       0.6489      2.00000
    367       0.6498      2.00000
    368       0.7255      2.00000
    369       0.7771      2.00000
    370       0.8167      2.00000
    371       0.8492      2.00000
    372       0.8793      2.00000
    373       0.8898      2.00000
    374       0.9129      2.00000
    375       0.9497      2.00000
    376       0.9775      2.00000
    377       0.9891      2.00000
    378       1.0096      2.00000
    379       1.0337      2.00000
    380       1.0708      2.00000
    381       1.0988      2.00000
    382       1.1171      2.00000
    383       1.1348      2.00000
    384       1.1440      2.00000
    385       1.1590      2.00000
    386       1.1632      2.00000
    387       1.2150      2.00000
    388       1.2235      2.00000
    389       1.2351      2.00000
    390       1.2441      2.00000
    391       1.2595      2.00000
    392       1.2691      2.00000
    393       1.2763      2.00000
    394       1.2830      2.00000
    395       1.3280      2.00000
    396       1.3383      2.00000
    397       1.3806      2.00000
    398       1.3932      2.00000
    399       1.4227      2.00000
    400       1.4384      2.00000
    401       1.4451      2.00000
    402       1.4576      2.00000
    403       1.4642      2.00000
    404       1.4704      2.00000
    405       1.4801      2.00000
    406       1.4987      2.00000
    407       1.5041      2.00000
    408       1.5396      2.00000
    409       1.5539      2.00000
    410       1.5584      2.00000
    411       1.5777      2.00000
    412       1.5832      2.00000
    413       1.6008      2.00000
    414       1.6098      2.00000
    415       1.6495      2.00000
    416       1.6511      2.00000
    417       1.6634      2.00000
    418       1.6882      2.00000
    419       1.7150      2.00000
    420       1.7442      2.00000
    421       1.7508      2.00000
    422       1.7839      2.00000
    423       1.8065      2.00000
    424       1.8128      2.00000
    425       1.8337      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9151      2.00000
    429       1.9241      2.00000
    430       1.9910      2.00000
    431       1.9924      2.00000
    432       2.0122      2.00000
    433       6.8228      0.00000
    434       7.6212      0.00000
    435       7.7392      0.00000
    436       8.0477      0.00000
    437       8.1420      0.00000
    438       8.1862      0.00000
    439       8.2196      0.00000
    440       8.4037      0.00000
    441       8.4582      0.00000
    442       8.5046      0.00000
    443       8.5310      0.00000
    444       8.5556      0.00000
    445       8.5672      0.00000
    446       8.5737      0.00000
    447       8.6091      0.00000
    448       8.6681      0.00000
    449       8.6798      0.00000
    450       8.7124      0.00000
    451       8.7128      0.00000
    452       8.7465      0.00000
    453       8.7659      0.00000
    454       8.7750      0.00000
    455       8.8409      0.00000
    456       8.8456      0.00000
    457       8.8558      0.00000
    458       8.8657      0.00000
    459       8.9034      0.00000
    460       8.9325      0.00000
    461       8.9385      0.00000
    462       8.9533      0.00000
    463       8.9578      0.00000
    464       8.9801      0.00000
    465       8.9843      0.00000
    466       8.9989      0.00000
    467       9.0418      0.00000
    468       9.0721      0.00000
    469       9.1149      0.00000
    470       9.1241      0.00000
    471       9.1429      0.00000
    472       9.1711      0.00000
    473       9.1821      0.00000
    474       9.2052      0.00000
    475       9.2200      0.00000
    476       9.2342      0.00000
    477       9.2663      0.00000
    478       9.2756      0.00000
    479       9.2883      0.00000
    480       9.3066      0.00000
    481       9.3145      0.00000
    482       9.3196      0.00000
    483       9.3341      0.00000
    484       9.3483      0.00000
    485       9.3673      0.00000
    486       9.3868      0.00000
    487       9.4020      0.00000
    488       9.4277      0.00000
    489       9.4442      0.00000
    490       9.4530      0.00000
    491       9.4639      0.00000
    492       9.4776      0.00000
    493       9.4932      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5243      0.00000
    497       9.5361      0.00000
    498       9.5513      0.00000
    499       9.5821      0.00000
    500       9.5919      0.00000
    501       9.6008      0.00000
    502       9.6247      0.00000
    503       9.6287      0.00000
    504       9.6500      0.00000
    505       9.6626      0.00000
    506       9.6780      0.00000
    507       9.6799      0.00000
    508       9.6945      0.00000
    509       9.7096      0.00000
    510       9.7280      0.00000
    511       9.7350      0.00000
    512       9.7489      0.00000
    513       9.7636      0.00000
    514       9.7816      0.00000
    515       9.8013      0.00000
    516       9.8088      0.00000
    517       9.8146      0.00000
    518       9.8380      0.00000
    519       9.8579      0.00000
    520       9.8623      0.00000
    521       9.8761      0.00000
    522       9.8907      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2876      2.00000
      3     -36.2219      2.00000
      4     -36.1687      2.00000
      5     -36.1553      2.00000
      6     -36.1367      2.00000
      7     -36.1040      2.00000
      8     -35.9551      2.00000
      9     -35.8981      2.00000
     10     -35.8819      2.00000
     11     -35.8548      2.00000
     12     -35.8151      2.00000
     13     -35.7717      2.00000
     14     -35.7567      2.00000
     15     -35.7463      2.00000
     16     -35.7287      2.00000
     17     -35.7285      2.00000
     18     -35.7160      2.00000
     19     -35.6932      2.00000
     20     -35.6850      2.00000
     21     -35.6586      2.00000
     22     -35.5385      2.00000
     23     -35.5356      2.00000
     24     -35.5288      2.00000
     25     -35.5182      2.00000
     26     -35.4983      2.00000
     27     -35.4963      2.00000
     28     -35.4329      2.00000
     29     -35.4304      2.00000
     30     -35.4238      2.00000
     31     -18.8306      2.00000
     32     -18.6925      2.00000
     33     -18.5536      2.00000
     34     -18.3723      2.00000
     35     -18.3700      2.00000
     36     -18.3267      2.00000
     37     -18.3160      2.00000
     38     -18.2517      2.00000
     39     -18.2413      2.00000
     40     -18.1949      2.00000
     41     -18.1120      2.00000
     42     -18.1037      2.00000
     43     -18.0478      2.00000
     44     -18.0336      2.00000
     45     -18.0097      2.00000
     46     -17.9935      2.00000
     47     -17.9801      2.00000
     48     -17.9107      2.00000
     49     -17.8525      2.00000
     50     -17.6749      2.00000
     51     -17.6458      2.00000
     52     -17.5399      2.00000
     53     -17.5262      2.00000
     54     -17.5075      2.00000
     55     -17.4779      2.00000
     56     -17.4536      2.00000
     57     -17.3908      2.00000
     58     -17.3750      2.00000
     59     -17.3394      2.00000
     60     -17.3302      2.00000
     61     -17.3175      2.00000
     62     -17.3064      2.00000
     63     -17.2872      2.00000
     64     -17.2336      2.00000
     65     -17.2160      2.00000
     66     -17.2074      2.00000
     67     -17.2023      2.00000
     68     -17.1885      2.00000
     69     -17.1792      2.00000
     70     -17.1650      2.00000
     71     -17.1561      2.00000
     72     -17.1456      2.00000
     73     -17.1224      2.00000
     74     -17.1117      2.00000
     75     -17.0813      2.00000
     76     -17.0699      2.00000
     77     -17.0626      2.00000
     78     -17.0411      2.00000
     79     -17.0375      2.00000
     80     -17.0229      2.00000
     81     -17.0177      2.00000
     82     -17.0092      2.00000
     83     -16.9969      2.00000
     84     -16.9897      2.00000
     85     -16.9801      2.00000
     86     -16.9653      2.00000
     87     -16.9622      2.00000
     88     -16.9548      2.00000
     89     -16.9433      2.00000
     90     -16.9278      2.00000
     91     -16.9187      2.00000
     92     -16.9140      2.00000
     93     -16.8977      2.00000
     94     -16.8935      2.00000
     95     -16.8829      2.00000
     96     -16.8604      2.00000
     97     -16.8538      2.00000
     98     -16.8470      2.00000
     99     -16.8409      2.00000
    100     -16.8230      2.00000
    101     -16.8186      2.00000
    102     -16.8079      2.00000
    103     -16.8065      2.00000
    104     -16.7916      2.00000
    105     -16.7822      2.00000
    106     -16.7721      2.00000
    107     -16.7601      2.00000
    108     -16.7572      2.00000
    109     -16.7461      2.00000
    110     -16.7416      2.00000
    111     -16.7295      2.00000
    112     -16.7113      2.00000
    113     -16.7063      2.00000
    114     -16.7023      2.00000
    115     -16.6907      2.00000
    116     -16.6896      2.00000
    117     -16.6725      2.00000
    118     -16.6689      2.00000
    119     -16.6486      2.00000
    120     -16.6323      2.00000
    121     -16.6248      2.00000
    122     -16.6194      2.00000
    123     -16.5984      2.00000
    124     -16.5878      2.00000
    125     -16.5798      2.00000
    126     -16.5719      2.00000
    127     -16.5669      2.00000
    128     -16.5534      2.00000
    129     -16.5470      2.00000
    130     -16.5369      2.00000
    131     -16.5286      2.00000
    132     -16.4806      2.00000
    133     -16.4656      2.00000
    134     -16.4346      2.00000
    135     -16.4263      2.00000
    136     -16.4023      2.00000
    137     -16.3950      2.00000
    138     -16.3629      2.00000
    139     -16.3356      2.00000
    140     -15.8641      2.00000
    141     -15.7670      2.00000
    142     -15.7493      2.00000
    143     -15.6687      2.00000
    144     -15.5782      2.00000
    145     -15.5492      2.00000
    146     -15.5216      2.00000
    147     -15.4958      2.00000
    148     -15.4557      2.00000
    149     -15.4053      2.00000
    150     -15.3866      2.00000
    151     -15.3758      2.00000
    152     -15.3660      2.00000
    153     -15.3572      2.00000
    154     -15.3400      2.00000
    155     -15.3005      2.00000
    156     -15.2882      2.00000
    157     -15.2767      2.00000
    158     -15.2443      2.00000
    159     -15.2151      2.00000
    160     -15.2075      2.00000
    161     -15.2012      2.00000
    162     -15.1955      2.00000
    163     -15.1890      2.00000
    164     -15.1801      2.00000
    165     -15.1730      2.00000
    166     -15.1664      2.00000
    167     -15.1491      2.00000
    168     -15.1381      2.00000
    169     -15.1084      2.00000
    170     -15.0944      2.00000
    171     -15.0772      2.00000
    172     -15.0681      2.00000
    173     -15.0488      2.00000
    174     -15.0401      2.00000
    175     -15.0313      2.00000
    176     -15.0079      2.00000
    177     -14.9964      2.00000
    178     -14.9856      2.00000
    179     -14.9774      2.00000
    180     -14.9546      2.00000
    181     -14.9342      2.00000
    182     -14.9211      2.00000
    183     -14.9109      2.00000
    184     -14.8949      2.00000
    185     -14.8816      2.00000
    186     -14.8672      2.00000
    187     -14.8557      2.00000
    188     -14.8459      2.00000
    189     -14.8250      2.00000
    190     -14.8191      2.00000
    191     -14.7908      2.00000
    192     -14.7668      2.00000
    193     -14.7536      2.00000
    194     -14.7341      2.00000
    195     -14.7216      2.00000
    196     -14.5564      2.00000
    197     -14.5295      2.00000
    198     -14.4528      2.00000
    199      -6.5102      2.00000
    200      -5.4273      2.00000
    201      -5.3383      2.00000
    202      -5.2475      2.00000
    203      -5.0853      2.00000
    204      -5.0772      2.00000
    205      -4.9947      2.00000
    206      -4.9769      2.00000
    207      -4.9514      2.00000
    208      -4.9297      2.00000
    209      -4.8825      2.00000
    210      -4.8021      2.00000
    211      -4.7881      2.00000
    212      -4.7448      2.00000
    213      -4.6978      2.00000
    214      -4.6772      2.00000
    215      -4.6641      2.00000
    216      -4.6015      2.00000
    217      -4.5334      2.00000
    218      -3.7256      2.00000
    219      -3.4753      2.00000
    220      -3.3793      2.00000
    221      -3.2586      2.00000
    222      -3.2066      2.00000
    223      -3.1519      2.00000
    224      -3.1334      2.00000
    225      -3.1077      2.00000
    226      -3.0919      2.00000
    227      -3.0593      2.00000
    228      -3.0142      2.00000
    229      -3.0007      2.00000
    230      -2.9589      2.00000
    231      -2.9576      2.00000
    232      -2.9450      2.00000
    233      -2.9351      2.00000
    234      -2.9014      2.00000
    235      -2.8539      2.00000
    236      -2.8352      2.00000
    237      -2.7937      2.00000
    238      -2.7723      2.00000
    239      -2.7686      2.00000
    240      -2.7379      2.00000
    241      -2.7286      2.00000
    242      -2.7207      2.00000
    243      -2.7059      2.00000
    244      -2.6977      2.00000
    245      -2.6898      2.00000
    246      -2.6693      2.00000
    247      -2.6462      2.00000
    248      -2.6333      2.00000
    249      -2.6207      2.00000
    250      -2.5910      2.00000
    251      -2.5830      2.00000
    252      -2.5794      2.00000
    253      -2.5654      2.00000
    254      -2.5312      2.00000
    255      -2.5114      2.00000
    256      -2.4878      2.00000
    257      -2.4803      2.00000
    258      -2.4430      2.00000
    259      -2.4159      2.00000
    260      -2.3918      2.00000
    261      -2.3865      2.00000
    262      -2.3725      2.00000
    263      -2.3427      2.00000
    264      -2.3333      2.00000
    265      -2.2910      2.00000
    266      -2.2813      2.00000
    267      -2.2524      2.00000
    268      -2.2173      2.00000
    269      -2.2006      2.00000
    270      -2.1885      2.00000
    271      -2.1748      2.00000
    272      -2.1475      2.00000
    273      -2.1195      2.00000
    274      -2.0812      2.00000
    275      -2.0225      2.00000
    276      -1.9377      2.00000
    277      -1.6220      2.00000
    278      -1.4979      2.00000
    279      -1.2219      2.00000
    280      -1.1451      2.00000
    281      -1.0897      2.00000
    282      -1.0408      2.00000
    283      -1.0055      2.00000
    284      -0.9911      2.00000
    285      -0.9599      2.00000
    286      -0.8681      2.00000
    287      -0.8513      2.00000
    288      -0.8397      2.00000
    289      -0.8083      2.00000
    290      -0.7827      2.00000
    291      -0.7707      2.00000
    292      -0.7420      2.00000
    293      -0.7328      2.00000
    294      -0.7192      2.00000
    295      -0.6924      2.00000
    296      -0.6828      2.00000
    297      -0.6743      2.00000
    298      -0.6388      2.00000
    299      -0.6210      2.00000
    300      -0.6073      2.00000
    301      -0.5864      2.00000
    302      -0.5581      2.00000
    303      -0.5515      2.00000
    304      -0.5456      2.00000
    305      -0.5308      2.00000
    306      -0.4902      2.00000
    307      -0.4631      2.00000
    308      -0.4594      2.00000
    309      -0.4451      2.00000
    310      -0.4258      2.00000
    311      -0.4045      2.00000
    312      -0.3796      2.00000
    313      -0.3687      2.00000
    314      -0.3642      2.00000
    315      -0.3451      2.00000
    316      -0.3341      2.00000
    317      -0.3058      2.00000
    318      -0.3019      2.00000
    319      -0.2898      2.00000
    320      -0.2825      2.00000
    321      -0.2616      2.00000
    322      -0.2348      2.00000
    323      -0.2305      2.00000
    324      -0.2241      2.00000
    325      -0.2180      2.00000
    326      -0.1951      2.00000
    327      -0.1804      2.00000
    328      -0.1649      2.00000
    329      -0.1567      2.00000
    330      -0.1344      2.00000
    331      -0.1184      2.00000
    332      -0.1179      2.00000
    333      -0.0848      2.00000
    334      -0.0740      2.00000
    335      -0.0518      2.00000
    336      -0.0239      2.00000
    337       0.0019      2.00000
    338       0.0104      2.00000
    339       0.0302      2.00000
    340       0.0425      2.00000
    341       0.0621      2.00000
    342       0.0769      2.00000
    343       0.0859      2.00000
    344       0.1207      2.00000
    345       0.1514      2.00000
    346       0.1753      2.00000
    347       0.2051      2.00000
    348       0.2144      2.00000
    349       0.2283      2.00000
    350       0.2344      2.00000
    351       0.2590      2.00000
    352       0.2794      2.00000
    353       0.3045      2.00000
    354       0.3312      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4111      2.00000
    358       0.4219      2.00000
    359       0.4618      2.00000
    360       0.4753      2.00000
    361       0.4893      2.00000
    362       0.5316      2.00000
    363       0.5474      2.00000
    364       0.5586      2.00000
    365       0.6527      2.00000
    366       0.6728      2.00000
    367       0.6821      2.00000
    368       0.7031      2.00000
    369       0.7207      2.00000
    370       0.7521      2.00000
    371       0.8301      2.00000
    372       0.8582      2.00000
    373       0.9082      2.00000
    374       0.9216      2.00000
    375       0.9742      2.00000
    376       1.0073      2.00000
    377       1.0162      2.00000
    378       1.0467      2.00000
    379       1.0551      2.00000
    380       1.0905      2.00000
    381       1.1054      2.00000
    382       1.1159      2.00000
    383       1.1590      2.00000
    384       1.1641      2.00000
    385       1.1920      2.00000
    386       1.2002      2.00000
    387       1.2209      2.00000
    388       1.2381      2.00000
    389       1.2527      2.00000
    390       1.2651      2.00000
    391       1.2731      2.00000
    392       1.2867      2.00000
    393       1.2894      2.00000
    394       1.3205      2.00000
    395       1.3374      2.00000
    396       1.3474      2.00000
    397       1.3679      2.00000
    398       1.3774      2.00000
    399       1.3996      2.00000
    400       1.4019      2.00000
    401       1.4158      2.00000
    402       1.4334      2.00000
    403       1.4441      2.00000
    404       1.4713      2.00000
    405       1.4723      2.00000
    406       1.4828      2.00000
    407       1.4985      2.00000
    408       1.5103      2.00000
    409       1.5141      2.00000
    410       1.5447      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6001      2.00000
    414       1.6122      2.00000
    415       1.6146      2.00000
    416       1.6263      2.00000
    417       1.6488      2.00000
    418       1.6521      2.00000
    419       1.6957      2.00000
    420       1.6986      2.00000
    421       1.7155      2.00000
    422       1.7457      2.00000
    423       1.7667      2.00000
    424       1.7860      2.00000
    425       1.7999      2.00000
    426       1.8223      2.00000
    427       1.8320      2.00000
    428       1.8778      2.00000
    429       1.9338      2.00000
    430       1.9674      2.00000
    431       1.9920      2.00000
    432       2.0465      2.00000
    433       7.2490      0.00000
    434       7.9426      0.00000
    435       8.0067      0.00000
    436       8.0740      0.00000
    437       8.0806      0.00000
    438       8.1599      0.00000
    439       8.2328      0.00000
    440       8.3533      0.00000
    441       8.4040      0.00000
    442       8.4411      0.00000
    443       8.4715      0.00000
    444       8.5165      0.00000
    445       8.5717      0.00000
    446       8.5962      0.00000
    447       8.6141      0.00000
    448       8.6283      0.00000
    449       8.6612      0.00000
    450       8.6717      0.00000
    451       8.7157      0.00000
    452       8.7433      0.00000
    453       8.7697      0.00000
    454       8.7994      0.00000
    455       8.8193      0.00000
    456       8.8278      0.00000
    457       8.8639      0.00000
    458       8.8867      0.00000
    459       8.9088      0.00000
    460       8.9110      0.00000
    461       8.9504      0.00000
    462       8.9837      0.00000
    463       8.9982      0.00000
    464       9.0046      0.00000
    465       9.0300      0.00000
    466       9.0441      0.00000
    467       9.0739      0.00000
    468       9.0916      0.00000
    469       9.1073      0.00000
    470       9.1235      0.00000
    471       9.1476      0.00000
    472       9.1632      0.00000
    473       9.1798      0.00000
    474       9.2038      0.00000
    475       9.2163      0.00000
    476       9.2287      0.00000
    477       9.2355      0.00000
    478       9.2574      0.00000
    479       9.2611      0.00000
    480       9.2712      0.00000
    481       9.3019      0.00000
    482       9.3146      0.00000
    483       9.3298      0.00000
    484       9.3389      0.00000
    485       9.3638      0.00000
    486       9.3751      0.00000
    487       9.3963      0.00000
    488       9.4036      0.00000
    489       9.4136      0.00000
    490       9.4189      0.00000
    491       9.4377      0.00000
    492       9.4424      0.00000
    493       9.4638      0.00000
    494       9.4758      0.00000
    495       9.5010      0.00000
    496       9.5114      0.00000
    497       9.5279      0.00000
    498       9.5380      0.00000
    499       9.5517      0.00000
    500       9.5687      0.00000
    501       9.5762      0.00000
    502       9.6005      0.00000
    503       9.6062      0.00000
    504       9.6162      0.00000
    505       9.6235      0.00000
    506       9.6371      0.00000
    507       9.6433      0.00000
    508       9.6604      0.00000
    509       9.6770      0.00000
    510       9.6864      0.00000
    511       9.7042      0.00000
    512       9.7106      0.00000
    513       9.7124      0.00000
    514       9.7346      0.00000
    515       9.7679      0.00000
    516       9.7849      0.00000
    517       9.8068      0.00000
    518       9.8191      0.00000
    519       9.8401      0.00000
    520       9.8525      0.00000
    521       9.8550      0.00000
    522       9.8834      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2876      2.00000
      3     -36.2219      2.00000
      4     -36.1687      2.00000
      5     -36.1553      2.00000
      6     -36.1367      2.00000
      7     -36.1040      2.00000
      8     -35.9551      2.00000
      9     -35.8981      2.00000
     10     -35.8819      2.00000
     11     -35.8548      2.00000
     12     -35.8151      2.00000
     13     -35.7717      2.00000
     14     -35.7567      2.00000
     15     -35.7463      2.00000
     16     -35.7287      2.00000
     17     -35.7285      2.00000
     18     -35.7160      2.00000
     19     -35.6932      2.00000
     20     -35.6850      2.00000
     21     -35.6586      2.00000
     22     -35.5385      2.00000
     23     -35.5356      2.00000
     24     -35.5288      2.00000
     25     -35.5182      2.00000
     26     -35.4983      2.00000
     27     -35.4963      2.00000
     28     -35.4329      2.00000
     29     -35.4304      2.00000
     30     -35.4238      2.00000
     31     -18.8372      2.00000
     32     -18.6502      2.00000
     33     -18.5966      2.00000
     34     -18.3746      2.00000
     35     -18.3645      2.00000
     36     -18.3275      2.00000
     37     -18.3087      2.00000
     38     -18.2623      2.00000
     39     -18.2254      2.00000
     40     -18.2074      2.00000
     41     -18.1170      2.00000
     42     -18.1028      2.00000
     43     -18.0405      2.00000
     44     -18.0283      2.00000
     45     -18.0160      2.00000
     46     -17.9929      2.00000
     47     -17.9837      2.00000
     48     -17.9164      2.00000
     49     -17.8497      2.00000
     50     -17.6550      2.00000
     51     -17.6281      2.00000
     52     -17.5733      2.00000
     53     -17.5254      2.00000
     54     -17.4871      2.00000
     55     -17.4668      2.00000
     56     -17.4356      2.00000
     57     -17.4222      2.00000
     58     -17.3937      2.00000
     59     -17.3586      2.00000
     60     -17.3329      2.00000
     61     -17.3161      2.00000
     62     -17.2996      2.00000
     63     -17.2688      2.00000
     64     -17.2233      2.00000
     65     -17.2207      2.00000
     66     -17.2136      2.00000
     67     -17.2102      2.00000
     68     -17.1938      2.00000
     69     -17.1839      2.00000
     70     -17.1697      2.00000
     71     -17.1642      2.00000
     72     -17.1322      2.00000
     73     -17.1198      2.00000
     74     -17.1023      2.00000
     75     -17.0791      2.00000
     76     -17.0679      2.00000
     77     -17.0562      2.00000
     78     -17.0439      2.00000
     79     -17.0346      2.00000
     80     -17.0264      2.00000
     81     -17.0134      2.00000
     82     -17.0088      2.00000
     83     -17.0000      2.00000
     84     -16.9863      2.00000
     85     -16.9749      2.00000
     86     -16.9686      2.00000
     87     -16.9643      2.00000
     88     -16.9601      2.00000
     89     -16.9516      2.00000
     90     -16.9372      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8921      2.00000
     94     -16.8861      2.00000
     95     -16.8769      2.00000
     96     -16.8649      2.00000
     97     -16.8539      2.00000
     98     -16.8433      2.00000
     99     -16.8418      2.00000
    100     -16.8254      2.00000
    101     -16.8211      2.00000
    102     -16.8123      2.00000
    103     -16.7912      2.00000
    104     -16.7887      2.00000
    105     -16.7853      2.00000
    106     -16.7761      2.00000
    107     -16.7670      2.00000
    108     -16.7550      2.00000
    109     -16.7476      2.00000
    110     -16.7387      2.00000
    111     -16.7345      2.00000
    112     -16.7217      2.00000
    113     -16.7088      2.00000
    114     -16.6963      2.00000
    115     -16.6940      2.00000
    116     -16.6876      2.00000
    117     -16.6788      2.00000
    118     -16.6603      2.00000
    119     -16.6448      2.00000
    120     -16.6348      2.00000
    121     -16.6255      2.00000
    122     -16.6140      2.00000
    123     -16.5938      2.00000
    124     -16.5924      2.00000
    125     -16.5764      2.00000
    126     -16.5681      2.00000
    127     -16.5644      2.00000
    128     -16.5522      2.00000
    129     -16.5461      2.00000
    130     -16.5373      2.00000
    131     -16.5273      2.00000
    132     -16.4890      2.00000
    133     -16.4649      2.00000
    134     -16.4345      2.00000
    135     -16.4293      2.00000
    136     -16.3991      2.00000
    137     -16.3954      2.00000
    138     -16.3624      2.00000
    139     -16.3349      2.00000
    140     -15.8592      2.00000
    141     -15.7602      2.00000
    142     -15.7303      2.00000
    143     -15.6869      2.00000
    144     -15.5933      2.00000
    145     -15.5586      2.00000
    146     -15.5332      2.00000
    147     -15.4966      2.00000
    148     -15.4362      2.00000
    149     -15.4074      2.00000
    150     -15.3929      2.00000
    151     -15.3806      2.00000
    152     -15.3745      2.00000
    153     -15.3462      2.00000
    154     -15.3268      2.00000
    155     -15.3159      2.00000
    156     -15.2864      2.00000
    157     -15.2662      2.00000
    158     -15.2390      2.00000
    159     -15.2215      2.00000
    160     -15.2139      2.00000
    161     -15.1976      2.00000
    162     -15.1947      2.00000
    163     -15.1835      2.00000
    164     -15.1781      2.00000
    165     -15.1729      2.00000
    166     -15.1619      2.00000
    167     -15.1585      2.00000
    168     -15.1360      2.00000
    169     -15.1096      2.00000
    170     -15.0964      2.00000
    171     -15.0768      2.00000
    172     -15.0674      2.00000
    173     -15.0472      2.00000
    174     -15.0403      2.00000
    175     -15.0259      2.00000
    176     -15.0039      2.00000
    177     -14.9983      2.00000
    178     -14.9899      2.00000
    179     -14.9745      2.00000
    180     -14.9582      2.00000
    181     -14.9337      2.00000
    182     -14.9225      2.00000
    183     -14.9101      2.00000
    184     -14.8927      2.00000
    185     -14.8881      2.00000
    186     -14.8665      2.00000
    187     -14.8547      2.00000
    188     -14.8400      2.00000
    189     -14.8283      2.00000
    190     -14.8201      2.00000
    191     -14.7891      2.00000
    192     -14.7638      2.00000
    193     -14.7571      2.00000
    194     -14.7338      2.00000
    195     -14.7225      2.00000
    196     -14.5568      2.00000
    197     -14.5292      2.00000
    198     -14.4528      2.00000
    199      -6.5081      2.00000
    200      -5.4242      2.00000
    201      -5.3097      2.00000
    202      -5.2941      2.00000
    203      -5.0868      2.00000
    204      -5.0734      2.00000
    205      -4.9867      2.00000
    206      -4.9617      2.00000
    207      -4.9563      2.00000
    208      -4.9345      2.00000
    209      -4.8801      2.00000
    210      -4.7985      2.00000
    211      -4.7889      2.00000
    212      -4.7486      2.00000
    213      -4.7023      2.00000
    214      -4.6737      2.00000
    215      -4.6639      2.00000
    216      -4.6022      2.00000
    217      -4.5341      2.00000
    218      -3.6694      2.00000
    219      -3.4870      2.00000
    220      -3.4003      2.00000
    221      -3.2743      2.00000
    222      -3.2477      2.00000
    223      -3.1940      2.00000
    224      -3.1387      2.00000
    225      -3.0890      2.00000
    226      -3.0684      2.00000
    227      -3.0466      2.00000
    228      -3.0060      2.00000
    229      -2.9834      2.00000
    230      -2.9730      2.00000
    231      -2.9637      2.00000
    232      -2.9568      2.00000
    233      -2.9173      2.00000
    234      -2.9063      2.00000
    235      -2.8600      2.00000
    236      -2.8255      2.00000
    237      -2.7998      2.00000
    238      -2.7913      2.00000
    239      -2.7665      2.00000
    240      -2.7351      2.00000
    241      -2.7273      2.00000
    242      -2.7202      2.00000
    243      -2.7111      2.00000
    244      -2.6994      2.00000
    245      -2.6901      2.00000
    246      -2.6844      2.00000
    247      -2.6485      2.00000
    248      -2.6240      2.00000
    249      -2.6171      2.00000
    250      -2.5877      2.00000
    251      -2.5754      2.00000
    252      -2.5664      2.00000
    253      -2.5530      2.00000
    254      -2.5366      2.00000
    255      -2.5110      2.00000
    256      -2.4927      2.00000
    257      -2.4747      2.00000
    258      -2.4437      2.00000
    259      -2.4171      2.00000
    260      -2.3865      2.00000
    261      -2.3833      2.00000
    262      -2.3714      2.00000
    263      -2.3415      2.00000
    264      -2.3276      2.00000
    265      -2.3067      2.00000
    266      -2.2816      2.00000
    267      -2.2492      2.00000
    268      -2.2170      2.00000
    269      -2.1980      2.00000
    270      -2.1829      2.00000
    271      -2.1751      2.00000
    272      -2.1431      2.00000
    273      -2.1215      2.00000
    274      -2.0838      2.00000
    275      -2.0198      2.00000
    276      -1.9393      2.00000
    277      -1.6219      2.00000
    278      -1.4547      2.00000
    279      -1.2240      2.00000
    280      -1.1651      2.00000
    281      -1.0977      2.00000
    282      -1.0690      2.00000
    283      -0.9963      2.00000
    284      -0.9887      2.00000
    285      -0.9572      2.00000
    286      -0.8749      2.00000
    287      -0.8529      2.00000
    288      -0.8422      2.00000
    289      -0.8017      2.00000
    290      -0.7893      2.00000
    291      -0.7676      2.00000
    292      -0.7438      2.00000
    293      -0.7376      2.00000
    294      -0.7250      2.00000
    295      -0.6890      2.00000
    296      -0.6736      2.00000
    297      -0.6577      2.00000
    298      -0.6433      2.00000
    299      -0.6312      2.00000
    300      -0.6209      2.00000
    301      -0.5982      2.00000
    302      -0.5608      2.00000
    303      -0.5488      2.00000
    304      -0.5440      2.00000
    305      -0.5364      2.00000
    306      -0.4925      2.00000
    307      -0.4771      2.00000
    308      -0.4514      2.00000
    309      -0.4491      2.00000
    310      -0.4219      2.00000
    311      -0.3906      2.00000
    312      -0.3864      2.00000
    313      -0.3805      2.00000
    314      -0.3622      2.00000
    315      -0.3384      2.00000
    316      -0.3223      2.00000
    317      -0.3067      2.00000
    318      -0.3005      2.00000
    319      -0.2840      2.00000
    320      -0.2775      2.00000
    321      -0.2676      2.00000
    322      -0.2421      2.00000
    323      -0.2348      2.00000
    324      -0.2252      2.00000
    325      -0.2122      2.00000
    326      -0.2050      2.00000
    327      -0.1796      2.00000
    328      -0.1579      2.00000
    329      -0.1529      2.00000
    330      -0.1406      2.00000
    331      -0.1164      2.00000
    332      -0.1146      2.00000
    333      -0.0829      2.00000
    334      -0.0683      2.00000
    335      -0.0409      2.00000
    336      -0.0154      2.00000
    337      -0.0054      2.00000
    338       0.0141      2.00000
    339       0.0209      2.00000
    340       0.0496      2.00000
    341       0.0646      2.00000
    342       0.0729      2.00000
    343       0.0775      2.00000
    344       0.1375      2.00000
    345       0.1551      2.00000
    346       0.1617      2.00000
    347       0.2028      2.00000
    348       0.2083      2.00000
    349       0.2295      2.00000
    350       0.2442      2.00000
    351       0.2541      2.00000
    352       0.2784      2.00000
    353       0.3068      2.00000
    354       0.3352      2.00000
    355       0.3412      2.00000
    356       0.3848      2.00000
    357       0.4057      2.00000
    358       0.4307      2.00000
    359       0.4494      2.00000
    360       0.4806      2.00000
    361       0.4918      2.00000
    362       0.5187      2.00000
    363       0.5508      2.00000
    364       0.5608      2.00000
    365       0.6513      2.00000
    366       0.6812      2.00000
    367       0.6976      2.00000
    368       0.7097      2.00000
    369       0.7249      2.00000
    370       0.7513      2.00000
    371       0.8337      2.00000
    372       0.8602      2.00000
    373       0.9085      2.00000
    374       0.9487      2.00000
    375       0.9549      2.00000
    376       1.0018      2.00000
    377       1.0075      2.00000
    378       1.0402      2.00000
    379       1.0586      2.00000
    380       1.0917      2.00000
    381       1.1042      2.00000
    382       1.1284      2.00000
    383       1.1438      2.00000
    384       1.1506      2.00000
    385       1.1778      2.00000
    386       1.2145      2.00000
    387       1.2207      2.00000
    388       1.2439      2.00000
    389       1.2478      2.00000
    390       1.2601      2.00000
    391       1.2650      2.00000
    392       1.2885      2.00000
    393       1.3031      2.00000
    394       1.3271      2.00000
    395       1.3343      2.00000
    396       1.3465      2.00000
    397       1.3743      2.00000
    398       1.3796      2.00000
    399       1.3879      2.00000
    400       1.4124      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4443      2.00000
    404       1.4544      2.00000
    405       1.4692      2.00000
    406       1.4843      2.00000
    407       1.4946      2.00000
    408       1.5073      2.00000
    409       1.5207      2.00000
    410       1.5347      2.00000
    411       1.5561      2.00000
    412       1.5808      2.00000
    413       1.5912      2.00000
    414       1.6101      2.00000
    415       1.6216      2.00000
    416       1.6272      2.00000
    417       1.6458      2.00000
    418       1.6653      2.00000
    419       1.6874      2.00000
    420       1.7059      2.00000
    421       1.7224      2.00000
    422       1.7474      2.00000
    423       1.7615      2.00000
    424       1.7873      2.00000
    425       1.8036      2.00000
    426       1.8217      2.00000
    427       1.8329      2.00000
    428       1.8774      2.00000
    429       1.9330      2.00000
    430       1.9679      2.00000
    431       1.9905      2.00000
    432       2.0454      2.00000
    433       7.2564      0.00000
    434       7.8716      0.00000
    435       8.0153      0.00000
    436       8.0972      0.00000
    437       8.1017      0.00000
    438       8.1397      0.00000
    439       8.2875      0.00000
    440       8.3786      0.00000
    441       8.3853      0.00000
    442       8.4407      0.00000
    443       8.4663      0.00000
    444       8.5052      0.00000
    445       8.5339      0.00000
    446       8.5806      0.00000
    447       8.6309      0.00000
    448       8.6466      0.00000
    449       8.6784      0.00000
    450       8.7101      0.00000
    451       8.7442      0.00000
    452       8.7477      0.00000
    453       8.7569      0.00000
    454       8.7809      0.00000
    455       8.8208      0.00000
    456       8.8416      0.00000
    457       8.8739      0.00000
    458       8.8915      0.00000
    459       8.9148      0.00000
    460       8.9233      0.00000
    461       8.9393      0.00000
    462       8.9465      0.00000
    463       8.9892      0.00000
    464       9.0085      0.00000
    465       9.0360      0.00000
    466       9.0373      0.00000
    467       9.0617      0.00000
    468       9.0829      0.00000
    469       9.1054      0.00000
    470       9.1229      0.00000
    471       9.1382      0.00000
    472       9.1457      0.00000
    473       9.1660      0.00000
    474       9.1792      0.00000
    475       9.1952      0.00000
    476       9.2185      0.00000
    477       9.2280      0.00000
    478       9.2492      0.00000
    479       9.2729      0.00000
    480       9.2879      0.00000
    481       9.2980      0.00000
    482       9.3071      0.00000
    483       9.3277      0.00000
    484       9.3425      0.00000
    485       9.3616      0.00000
    486       9.3641      0.00000
    487       9.3806      0.00000
    488       9.3830      0.00000
    489       9.4039      0.00000
    490       9.4222      0.00000
    491       9.4387      0.00000
    492       9.4474      0.00000
    493       9.4620      0.00000
    494       9.4947      0.00000
    495       9.5055      0.00000
    496       9.5199      0.00000
    497       9.5282      0.00000
    498       9.5546      0.00000
    499       9.5560      0.00000
    500       9.5619      0.00000
    501       9.5771      0.00000
    502       9.5919      0.00000
    503       9.5966      0.00000
    504       9.6119      0.00000
    505       9.6269      0.00000
    506       9.6339      0.00000
    507       9.6404      0.00000
    508       9.6527      0.00000
    509       9.6716      0.00000
    510       9.6924      0.00000
    511       9.6953      0.00000
    512       9.7172      0.00000
    513       9.7233      0.00000
    514       9.7422      0.00000
    515       9.7569      0.00000
    516       9.7717      0.00000
    517       9.8141      0.00000
    518       9.8269      0.00000
    519       9.8453      0.00000
    520       9.8589      0.00000
    521       9.8610      0.00000
    522       9.8853      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2876      2.00000
      3     -36.2219      2.00000
      4     -36.1687      2.00000
      5     -36.1553      2.00000
      6     -36.1367      2.00000
      7     -36.1040      2.00000
      8     -35.9551      2.00000
      9     -35.8981      2.00000
     10     -35.8819      2.00000
     11     -35.8548      2.00000
     12     -35.8151      2.00000
     13     -35.7717      2.00000
     14     -35.7567      2.00000
     15     -35.7463      2.00000
     16     -35.7287      2.00000
     17     -35.7285      2.00000
     18     -35.7160      2.00000
     19     -35.6932      2.00000
     20     -35.6850      2.00000
     21     -35.6586      2.00000
     22     -35.5385      2.00000
     23     -35.5356      2.00000
     24     -35.5288      2.00000
     25     -35.5182      2.00000
     26     -35.4983      2.00000
     27     -35.4963      2.00000
     28     -35.4329      2.00000
     29     -35.4304      2.00000
     30     -35.4238      2.00000
     31     -18.8150      2.00000
     32     -18.6546      2.00000
     33     -18.6121      2.00000
     34     -18.3797      2.00000
     35     -18.3727      2.00000
     36     -18.3351      2.00000
     37     -18.2934      2.00000
     38     -18.2698      2.00000
     39     -18.2374      2.00000
     40     -18.2054      2.00000
     41     -18.1144      2.00000
     42     -18.1004      2.00000
     43     -18.0396      2.00000
     44     -18.0374      2.00000
     45     -18.0180      2.00000
     46     -17.9979      2.00000
     47     -17.9780      2.00000
     48     -17.9087      2.00000
     49     -17.8511      2.00000
     50     -17.6721      2.00000
     51     -17.5779      2.00000
     52     -17.5545      2.00000
     53     -17.5278      2.00000
     54     -17.5190      2.00000
     55     -17.4820      2.00000
     56     -17.4124      2.00000
     57     -17.3983      2.00000
     58     -17.3762      2.00000
     59     -17.3515      2.00000
     60     -17.3352      2.00000
     61     -17.3195      2.00000
     62     -17.3136      2.00000
     63     -17.2885      2.00000
     64     -17.2379      2.00000
     65     -17.2150      2.00000
     66     -17.2139      2.00000
     67     -17.2071      2.00000
     68     -17.1909      2.00000
     69     -17.1758      2.00000
     70     -17.1749      2.00000
     71     -17.1619      2.00000
     72     -17.1378      2.00000
     73     -17.1266      2.00000
     74     -17.1117      2.00000
     75     -17.0859      2.00000
     76     -17.0738      2.00000
     77     -17.0630      2.00000
     78     -17.0414      2.00000
     79     -17.0346      2.00000
     80     -17.0212      2.00000
     81     -17.0145      2.00000
     82     -17.0091      2.00000
     83     -16.9977      2.00000
     84     -16.9819      2.00000
     85     -16.9718      2.00000
     86     -16.9651      2.00000
     87     -16.9540      2.00000
     88     -16.9528      2.00000
     89     -16.9467      2.00000
     90     -16.9297      2.00000
     91     -16.9234      2.00000
     92     -16.9160      2.00000
     93     -16.9016      2.00000
     94     -16.8946      2.00000
     95     -16.8842      2.00000
     96     -16.8651      2.00000
     97     -16.8602      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8276      2.00000
    101     -16.8209      2.00000
    102     -16.8037      2.00000
    103     -16.7921      2.00000
    104     -16.7854      2.00000
    105     -16.7788      2.00000
    106     -16.7750      2.00000
    107     -16.7678      2.00000
    108     -16.7635      2.00000
    109     -16.7420      2.00000
    110     -16.7347      2.00000
    111     -16.7277      2.00000
    112     -16.7178      2.00000
    113     -16.7077      2.00000
    114     -16.6978      2.00000
    115     -16.6972      2.00000
    116     -16.6790      2.00000
    117     -16.6753      2.00000
    118     -16.6702      2.00000
    119     -16.6489      2.00000
    120     -16.6396      2.00000
    121     -16.6224      2.00000
    122     -16.6147      2.00000
    123     -16.5960      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5696      2.00000
    127     -16.5644      2.00000
    128     -16.5501      2.00000
    129     -16.5433      2.00000
    130     -16.5399      2.00000
    131     -16.5308      2.00000
    132     -16.4832      2.00000
    133     -16.4663      2.00000
    134     -16.4307      2.00000
    135     -16.4286      2.00000
    136     -16.3988      2.00000
    137     -16.3982      2.00000
    138     -16.3636      2.00000
    139     -16.3343      2.00000
    140     -15.8802      2.00000
    141     -15.7435      2.00000
    142     -15.7266      2.00000
    143     -15.6791      2.00000
    144     -15.5902      2.00000
    145     -15.5596      2.00000
    146     -15.5430      2.00000
    147     -15.4766      2.00000
    148     -15.4539      2.00000
    149     -15.4093      2.00000
    150     -15.4061      2.00000
    151     -15.3697      2.00000
    152     -15.3552      2.00000
    153     -15.3427      2.00000
    154     -15.3331      2.00000
    155     -15.3214      2.00000
    156     -15.2895      2.00000
    157     -15.2737      2.00000
    158     -15.2401      2.00000
    159     -15.2185      2.00000
    160     -15.2070      2.00000
    161     -15.2028      2.00000
    162     -15.1954      2.00000
    163     -15.1902      2.00000
    164     -15.1745      2.00000
    165     -15.1699      2.00000
    166     -15.1674      2.00000
    167     -15.1610      2.00000
    168     -15.1310      2.00000
    169     -15.1095      2.00000
    170     -15.0930      2.00000
    171     -15.0816      2.00000
    172     -15.0694      2.00000
    173     -15.0471      2.00000
    174     -15.0422      2.00000
    175     -15.0242      2.00000
    176     -15.0076      2.00000
    177     -14.9967      2.00000
    178     -14.9830      2.00000
    179     -14.9775      2.00000
    180     -14.9579      2.00000
    181     -14.9340      2.00000
    182     -14.9205      2.00000
    183     -14.9135      2.00000
    184     -14.8897      2.00000
    185     -14.8870      2.00000
    186     -14.8641      2.00000
    187     -14.8567      2.00000
    188     -14.8455      2.00000
    189     -14.8245      2.00000
    190     -14.8195      2.00000
    191     -14.7907      2.00000
    192     -14.7665      2.00000
    193     -14.7549      2.00000
    194     -14.7340      2.00000
    195     -14.7236      2.00000
    196     -14.5560      2.00000
    197     -14.5286      2.00000
    198     -14.4533      2.00000
    199      -6.5032      2.00000
    200      -5.4327      2.00000
    201      -5.3449      2.00000
    202      -5.2449      2.00000
    203      -5.0805      2.00000
    204      -5.0784      2.00000
    205      -4.9859      2.00000
    206      -4.9700      2.00000
    207      -4.9643      2.00000
    208      -4.9328      2.00000
    209      -4.8773      2.00000
    210      -4.7975      2.00000
    211      -4.7912      2.00000
    212      -4.7482      2.00000
    213      -4.7072      2.00000
    214      -4.6740      2.00000
    215      -4.6594      2.00000
    216      -4.5991      2.00000
    217      -4.5350      2.00000
    218      -3.6706      2.00000
    219      -3.4433      2.00000
    220      -3.3965      2.00000
    221      -3.2776      2.00000
    222      -3.2397      2.00000
    223      -3.1619      2.00000
    224      -3.1062      2.00000
    225      -3.0994      2.00000
    226      -3.0806      2.00000
    227      -3.0771      2.00000
    228      -3.0132      2.00000
    229      -2.9965      2.00000
    230      -2.9767      2.00000
    231      -2.9576      2.00000
    232      -2.9281      2.00000
    233      -2.9180      2.00000
    234      -2.9013      2.00000
    235      -2.8656      2.00000
    236      -2.8279      2.00000
    237      -2.8143      2.00000
    238      -2.7832      2.00000
    239      -2.7608      2.00000
    240      -2.7484      2.00000
    241      -2.7456      2.00000
    242      -2.7270      2.00000
    243      -2.7158      2.00000
    244      -2.7044      2.00000
    245      -2.6958      2.00000
    246      -2.6676      2.00000
    247      -2.6601      2.00000
    248      -2.6313      2.00000
    249      -2.6143      2.00000
    250      -2.5918      2.00000
    251      -2.5776      2.00000
    252      -2.5644      2.00000
    253      -2.5566      2.00000
    254      -2.5505      2.00000
    255      -2.5107      2.00000
    256      -2.4905      2.00000
    257      -2.4756      2.00000
    258      -2.4408      2.00000
    259      -2.4131      2.00000
    260      -2.3966      2.00000
    261      -2.3862      2.00000
    262      -2.3740      2.00000
    263      -2.3405      2.00000
    264      -2.3340      2.00000
    265      -2.2978      2.00000
    266      -2.2809      2.00000
    267      -2.2524      2.00000
    268      -2.2213      2.00000
    269      -2.2019      2.00000
    270      -2.1854      2.00000
    271      -2.1807      2.00000
    272      -2.1463      2.00000
    273      -2.1193      2.00000
    274      -2.0787      2.00000
    275      -2.0168      2.00000
    276      -1.9381      2.00000
    277      -1.6231      2.00000
    278      -1.5227      2.00000
    279      -1.2274      2.00000
    280      -1.1337      2.00000
    281      -1.0881      2.00000
    282      -1.0432      2.00000
    283      -0.9767      2.00000
    284      -0.9707      2.00000
    285      -0.9535      2.00000
    286      -0.9066      2.00000
    287      -0.8689      2.00000
    288      -0.8200      2.00000
    289      -0.8055      2.00000
    290      -0.7863      2.00000
    291      -0.7673      2.00000
    292      -0.7620      2.00000
    293      -0.7208      2.00000
    294      -0.7163      2.00000
    295      -0.6955      2.00000
    296      -0.6839      2.00000
    297      -0.6748      2.00000
    298      -0.6498      2.00000
    299      -0.6287      2.00000
    300      -0.6225      2.00000
    301      -0.6089      2.00000
    302      -0.5577      2.00000
    303      -0.5481      2.00000
    304      -0.5366      2.00000
    305      -0.5201      2.00000
    306      -0.4907      2.00000
    307      -0.4692      2.00000
    308      -0.4566      2.00000
    309      -0.4447      2.00000
    310      -0.4244      2.00000
    311      -0.3810      2.00000
    312      -0.3794      2.00000
    313      -0.3750      2.00000
    314      -0.3572      2.00000
    315      -0.3469      2.00000
    316      -0.3198      2.00000
    317      -0.3098      2.00000
    318      -0.2968      2.00000
    319      -0.2887      2.00000
    320      -0.2772      2.00000
    321      -0.2653      2.00000
    322      -0.2488      2.00000
    323      -0.2374      2.00000
    324      -0.2243      2.00000
    325      -0.2138      2.00000
    326      -0.2080      2.00000
    327      -0.1798      2.00000
    328      -0.1672      2.00000
    329      -0.1397      2.00000
    330      -0.1295      2.00000
    331      -0.1238      2.00000
    332      -0.1133      2.00000
    333      -0.0881      2.00000
    334      -0.0647      2.00000
    335      -0.0582      2.00000
    336      -0.0133      2.00000
    337       0.0064      2.00000
    338       0.0110      2.00000
    339       0.0271      2.00000
    340       0.0474      2.00000
    341       0.0753      2.00000
    342       0.0820      2.00000
    343       0.0873      2.00000
    344       0.1217      2.00000
    345       0.1590      2.00000
    346       0.1683      2.00000
    347       0.1988      2.00000
    348       0.2145      2.00000
    349       0.2223      2.00000
    350       0.2434      2.00000
    351       0.2524      2.00000
    352       0.2794      2.00000
    353       0.3032      2.00000
    354       0.3360      2.00000
    355       0.3484      2.00000
    356       0.3841      2.00000
    357       0.4068      2.00000
    358       0.4242      2.00000
    359       0.4548      2.00000
    360       0.4769      2.00000
    361       0.4922      2.00000
    362       0.5269      2.00000
    363       0.5514      2.00000
    364       0.5557      2.00000
    365       0.6507      2.00000
    366       0.6553      2.00000
    367       0.6798      2.00000
    368       0.7068      2.00000
    369       0.7231      2.00000
    370       0.8077      2.00000
    371       0.8297      2.00000
    372       0.8679      2.00000
    373       0.9090      2.00000
    374       0.9191      2.00000
    375       0.9557      2.00000
    376       0.9974      2.00000
    377       1.0214      2.00000
    378       1.0473      2.00000
    379       1.0494      2.00000
    380       1.0763      2.00000
    381       1.0879      2.00000
    382       1.1043      2.00000
    383       1.1461      2.00000
    384       1.1726      2.00000
    385       1.1965      2.00000
    386       1.2097      2.00000
    387       1.2256      2.00000
    388       1.2428      2.00000
    389       1.2490      2.00000
    390       1.2577      2.00000
    391       1.2731      2.00000
    392       1.2827      2.00000
    393       1.2937      2.00000
    394       1.3271      2.00000
    395       1.3405      2.00000
    396       1.3476      2.00000
    397       1.3735      2.00000
    398       1.3942      2.00000
    399       1.3963      2.00000
    400       1.4058      2.00000
    401       1.4173      2.00000
    402       1.4315      2.00000
    403       1.4335      2.00000
    404       1.4651      2.00000
    405       1.4723      2.00000
    406       1.4806      2.00000
    407       1.5093      2.00000
    408       1.5147      2.00000
    409       1.5231      2.00000
    410       1.5332      2.00000
    411       1.5567      2.00000
    412       1.5741      2.00000
    413       1.5978      2.00000
    414       1.6092      2.00000
    415       1.6159      2.00000
    416       1.6247      2.00000
    417       1.6461      2.00000
    418       1.6653      2.00000
    419       1.6925      2.00000
    420       1.7008      2.00000
    421       1.7144      2.00000
    422       1.7367      2.00000
    423       1.7664      2.00000
    424       1.7809      2.00000
    425       1.8051      2.00000
    426       1.8209      2.00000
    427       1.8389      2.00000
    428       1.8726      2.00000
    429       1.9342      2.00000
    430       1.9679      2.00000
    431       1.9919      2.00000
    432       2.0456      2.00000
    433       7.2107      0.00000
    434       7.9330      0.00000
    435       7.9910      0.00000
    436       8.0615      0.00000
    437       8.1136      0.00000
    438       8.1379      0.00000
    439       8.2736      0.00000
    440       8.3362      0.00000
    441       8.4022      0.00000
    442       8.4708      0.00000
    443       8.4910      0.00000
    444       8.5123      0.00000
    445       8.5646      0.00000
    446       8.6011      0.00000
    447       8.6092      0.00000
    448       8.6365      0.00000
    449       8.6664      0.00000
    450       8.6943      0.00000
    451       8.7133      0.00000
    452       8.7411      0.00000
    453       8.7690      0.00000
    454       8.8003      0.00000
    455       8.8267      0.00000
    456       8.8440      0.00000
    457       8.8559      0.00000
    458       8.8788      0.00000
    459       8.8985      0.00000
    460       8.9448      0.00000
    461       8.9585      0.00000
    462       8.9754      0.00000
    463       8.9953      0.00000
    464       9.0167      0.00000
    465       9.0314      0.00000
    466       9.0456      0.00000
    467       9.0555      0.00000
    468       9.0958      0.00000
    469       9.1123      0.00000
    470       9.1415      0.00000
    471       9.1491      0.00000
    472       9.1630      0.00000
    473       9.1882      0.00000
    474       9.1978      0.00000
    475       9.2149      0.00000
    476       9.2245      0.00000
    477       9.2346      0.00000
    478       9.2404      0.00000
    479       9.2545      0.00000
    480       9.2645      0.00000
    481       9.2972      0.00000
    482       9.3068      0.00000
    483       9.3342      0.00000
    484       9.3446      0.00000
    485       9.3588      0.00000
    486       9.3675      0.00000
    487       9.3727      0.00000
    488       9.3898      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4306      0.00000
    492       9.4344      0.00000
    493       9.4658      0.00000
    494       9.4767      0.00000
    495       9.4951      0.00000
    496       9.5216      0.00000
    497       9.5397      0.00000
    498       9.5486      0.00000
    499       9.5685      0.00000
    500       9.5748      0.00000
    501       9.5861      0.00000
    502       9.5987      0.00000
    503       9.6013      0.00000
    504       9.6153      0.00000
    505       9.6275      0.00000
    506       9.6483      0.00000
    507       9.6558      0.00000
    508       9.6643      0.00000
    509       9.6858      0.00000
    510       9.7007      0.00000
    511       9.7063      0.00000
    512       9.7163      0.00000
    513       9.7229      0.00000
    514       9.7411      0.00000
    515       9.7619      0.00000
    516       9.7809      0.00000
    517       9.7991      0.00000
    518       9.8089      0.00000
    519       9.8262      0.00000
    520       9.8532      0.00000
    521       9.8619      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.13704-16757.31873-15822.01547     5.05912     0.67049   -51.02766
  Hartree  5565.95134  5663.75040  6099.21715     4.19038     4.03141   -25.14083
  E(xc)   -4054.09690 -4053.40477 -4049.03713     0.13931    -0.24005    -0.10425
  Local   -1895.31049 -2171.53842 -3467.91788    -5.59735   -10.36863    71.02012
  n-local -2183.68182 -2182.98926 -2200.11285     0.19564     1.02556    -0.83760
  augment  1164.24221  1163.47820  1164.43411    -0.29113     0.19406     0.47347
  Kinetic 15141.66227 15124.36655 15062.67171    -6.27639     3.43511     5.45183
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.46696   -49.75255   -48.85688    -2.58042    -1.25205    -0.16490
  in kB     -47.39453   -48.65168   -47.77583    -2.52333    -1.22434    -0.16125
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.374E+01 0.101E+03   -.113E+03 0.591E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   0.636E-04 0.762E-04 -.604E-04
   0.973E+02 0.542E+01 0.981E+02   -.117E+03 0.278E+01 -.125E+03   0.199E+02 -.820E+01 0.266E+02   -.471E-03 -.299E-03 0.158E-03
   0.107E+03 0.810E+01 0.911E+02   -.125E+03 0.210E+01 -.117E+03   0.179E+02 -.102E+02 0.255E+02   -.114E-03 0.364E-04 -.106E-03
   -.888E+02 0.417E+01 -.984E+02   0.105E+03 -.155E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   0.905E-04 0.169E-03 -.102E-03
   -.113E+03 0.370E+01 -.106E+03   0.133E+03 -.126E+02 0.133E+03   -.193E+02 0.890E+01 -.273E+02   -.186E-03 0.303E-04 0.174E-03
   -.902E+02 -.106E+01 -.994E+02   0.107E+03 -.952E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.548E-04 0.737E-04 0.824E-04
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.916E+00 0.199E+02 0.265E+02   0.435E-04 0.869E-04 -.290E-05
   -.545E+02 0.759E+02 0.995E+02   0.579E+02 -.964E+02 -.127E+03   -.336E+01 0.206E+02 0.272E+02   0.429E-03 -.137E-05 0.214E-03
   -.647E+02 0.899E+02 0.846E+02   0.652E+02 -.110E+03 -.110E+03   -.562E+00 0.202E+02 0.250E+02   0.161E-03 0.175E-04 -.865E-04
   0.401E+02 -.740E+02 -.101E+03   -.390E+02 0.936E+02 0.128E+03   -.106E+01 -.196E+02 -.266E+02   0.249E-03 0.160E-03 0.272E-04
   0.676E+02 -.892E+02 -.104E+03   -.708E+02 0.110E+03 0.131E+03   0.320E+01 -.207E+02 -.275E+02   0.345E-03 0.249E-03 0.711E-04
   0.450E+02 -.746E+02 -.101E+03   -.446E+02 0.943E+02 0.128E+03   -.413E+00 -.197E+02 -.275E+02   0.143E-03 0.139E-03 0.123E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.976E+01 0.270E+02   0.133E-03 0.194E-03 0.526E-04
   -.360E+02 -.837E+02 0.993E+02   0.527E+02 0.930E+02 -.127E+03   -.167E+02 -.927E+01 0.279E+02   0.191E-03 -.148E-03 -.140E-03
   -.435E+02 -.929E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.167E+02 -.825E+01 0.265E+02   0.324E-03 0.427E-03 0.327E-03
   0.412E+02 0.694E+02 -.104E+03   -.583E+02 -.769E+02 0.131E+03   0.170E+02 0.752E+01 -.271E+02   0.388E-04 -.678E-04 0.102E-03
   0.559E+02 0.711E+02 -.994E+02   -.739E+02 -.776E+02 0.128E+03   0.181E+02 0.655E+01 -.288E+02   -.683E-03 -.227E-02 -.862E-03
   0.413E+02 0.761E+02 -.101E+03   -.585E+02 -.846E+02 0.129E+03   0.173E+02 0.854E+01 -.279E+02   -.276E-04 -.156E-03 -.259E-04
   -.913E+02 -.549E+01 0.101E+03   0.108E+03 -.376E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.737E-04 0.166E-03 -.172E-04
   -.997E+02 -.102E+01 0.986E+02   0.116E+03 -.851E+01 -.127E+03   -.162E+02 0.953E+01 0.288E+02   0.171E-03 0.209E-03 0.108E-03
   -.910E+02 -.114E+01 0.104E+03   0.108E+03 -.849E+01 -.131E+03   -.168E+02 0.963E+01 0.265E+02   0.205E-03 0.149E-03 0.692E-04
   0.856E+02 0.107E+01 -.102E+03   -.102E+03 0.946E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.607E-04 0.551E-04 0.133E-04
   0.902E+02 0.211E+01 -.918E+02   -.105E+03 0.851E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.239E-03 0.784E-04 0.273E-03
   0.843E+02 0.652E+01 -.101E+03   -.100E+03 0.331E+01 0.129E+03   0.162E+02 -.983E+01 -.282E+02   -.196E-03 0.496E-04 0.295E-04
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.981E+02 -.127E+03   0.695E-01 -.199E+02 0.272E+02   0.163E-03 0.923E-04 -.117E-03
   0.574E+02 -.828E+02 0.995E+02   -.574E+02 0.102E+03 -.128E+03   -.116E-03 -.196E+02 0.283E+02   0.662E-04 0.275E-03 0.114E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.183E+00 -.196E+02 0.265E+02   -.255E-04 0.149E-03 -.700E-05
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.144E+01 0.194E+02 -.272E+02   0.158E-03 0.894E-04 -.511E-04
   -.510E+02 0.811E+02 -.843E+02   0.480E+02 -.101E+03 0.110E+03   0.293E+01 0.196E+02 -.254E+02   0.120E-03 0.320E-03 0.157E-03
   -.504E+02 0.774E+02 -.988E+02   0.497E+02 -.974E+02 0.127E+03   0.692E+00 0.200E+02 -.281E+02   0.292E-03 0.978E-04 -.101E-03
   0.433E+02 0.843E+02 0.100E+03   -.603E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.115E-05 -.650E-04 0.635E-04
   0.523E+02 0.620E+02 0.109E+03   -.675E+02 -.714E+02 -.135E+03   0.152E+02 0.943E+01 0.261E+02   -.102E-03 -.180E-03 -.178E-03
   0.468E+02 0.815E+02 0.990E+02   -.642E+02 -.919E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   0.475E-05 0.106E-03 -.159E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.941E+01 -.268E+02   0.130E-03 -.210E-04 0.475E-04
   -.496E+02 -.804E+02 -.104E+03   0.677E+02 0.894E+02 0.129E+03   -.181E+02 -.904E+01 -.255E+02   0.193E-03 0.238E-03 -.159E-03
   -.415E+02 -.849E+02 -.977E+02   0.590E+02 0.964E+02 0.125E+03   -.175E+02 -.116E+02 -.275E+02   -.360E-05 -.464E-03 0.329E-03
   -.644E+02 -.237E+02 -.186E+01   0.902E+02 0.429E+02 0.228E+01   -.258E+02 -.192E+02 -.416E+00   0.139E-04 0.721E-04 -.175E-04
   -.731E+02 -.269E+02 -.122E+02   0.990E+02 0.459E+02 0.137E+02   -.259E+02 -.190E+02 -.153E+01   -.176E-03 0.572E-04 0.136E-03
   -.626E+02 -.251E+02 -.648E+00   0.885E+02 0.442E+02 0.123E+01   -.260E+02 -.191E+02 -.575E+00   -.131E-03 -.233E-03 -.205E-03
   0.615E+02 0.240E+02 0.230E+01   -.873E+02 -.429E+02 -.286E+01   0.258E+02 0.189E+02 0.563E+00   0.982E-04 0.138E-03 -.819E-04
   0.744E+02 0.193E+02 0.771E-01   -.980E+02 -.411E+02 -.494E+00   0.236E+02 0.218E+02 0.414E+00   -.703E-04 0.425E-03 0.173E-03
   0.650E+02 0.229E+02 0.419E+01   -.907E+02 -.420E+02 -.431E+01   0.257E+02 0.191E+02 0.119E+00   -.436E-04 -.310E-04 0.104E-03
   0.525E+02 -.415E+02 -.170E+01   -.820E+02 0.542E+02 0.189E+01   0.295E+02 -.127E+02 -.187E+00   -.550E-04 0.133E-03 0.632E-05
   0.533E+02 -.371E+02 -.598E+01   -.828E+02 0.508E+02 0.578E+01   0.294E+02 -.137E+02 0.197E+00   -.934E-04 0.147E-03 -.102E-03
   0.505E+02 -.520E+02 0.175E+01   -.797E+02 0.648E+02 -.116E+01   0.293E+02 -.129E+02 -.590E+00   0.377E-04 -.161E-04 0.181E-03
   -.524E+02 0.460E+02 0.174E+01   0.817E+02 -.587E+02 -.205E+01   -.293E+02 0.127E+02 0.304E+00   -.108E-03 -.575E-05 0.108E-04
   -.591E+02 0.223E+02 0.564E+01   0.898E+02 -.339E+02 -.616E+01   -.307E+02 0.116E+02 0.520E+00   -.602E-03 -.726E-03 -.165E-03
   -.524E+02 0.422E+02 0.348E+01   0.818E+02 -.551E+02 -.351E+01   -.294E+02 0.128E+02 0.308E-01   0.103E-03 0.554E-04 -.100E-04
   0.115E+02 0.665E+02 0.447E+01   -.777E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.402E+00   0.626E-04 -.332E-04 0.255E-04
   0.117E+02 0.704E+02 0.366E+01   -.731E+01 -.102E+03 -.445E+01   -.442E+01 0.317E+02 0.790E+00   -.953E-04 0.553E-04 0.286E-04
   0.918E+01 0.707E+02 0.121E+02   -.545E+01 -.103E+03 -.127E+02   -.373E+01 0.320E+02 0.653E+00   0.118E-05 0.230E-03 0.212E-03
   -.948E+01 -.692E+02 -.725E+01   0.602E+01 0.101E+03 0.797E+01   0.346E+01 -.320E+02 -.729E+00   0.127E-03 -.128E-04 -.156E-04
   0.146E+02 -.559E+02 -.539E+01   -.221E+02 0.871E+02 0.561E+01   0.749E+01 -.312E+02 -.226E+00   0.244E-04 0.560E-04 0.818E-04
   -.111E+02 -.659E+02 -.317E+01   0.734E+01 0.977E+02 0.391E+01   0.374E+01 -.318E+02 -.738E+00   0.160E-04 0.117E-03 -.617E-04
   -.860E+02 0.133E+02 0.616E+01   0.114E+03 0.150E+01 -.724E+01   -.285E+02 -.148E+02 0.108E+01   0.342E-04 0.116E-03 0.480E-04
   -.841E+02 0.789E+01 0.174E+02   0.112E+03 0.755E+01 -.205E+02   -.281E+02 -.154E+02 0.311E+01   -.175E-03 0.198E-03 -.247E-03
   -.874E+02 0.177E+02 0.615E+01   0.116E+03 -.280E+01 -.686E+01   -.285E+02 -.149E+02 0.703E+00   -.799E-04 0.150E-03 0.253E-03
   0.864E+02 -.134E+02 -.437E+01   -.115E+03 -.134E+01 0.424E+01   0.286E+02 0.147E+02 0.133E+00   -.879E-04 0.114E-03 -.780E-04
   0.666E+02 0.104E+02 -.215E+02   -.928E+02 -.271E+02 0.238E+02   0.262E+02 0.167E+02 -.234E+01   -.282E-03 0.140E-03 -.172E-03
   0.853E+02 -.122E+02 0.221E+01   -.114E+03 -.263E+01 -.222E+01   0.285E+02 0.148E+02 0.141E-01   -.771E-04 0.745E-04 -.962E-04
   0.318E+02 -.810E+02 0.527E+01   -.588E+02 0.982E+02 -.630E+01   0.270E+02 -.172E+02 0.102E+01   0.997E-04 0.943E-04 0.149E-04
   0.305E+02 -.790E+02 0.625E+01   -.576E+02 0.962E+02 -.869E+01   0.272E+02 -.172E+02 0.244E+01   0.177E-03 0.431E-04 -.207E-03
   0.321E+02 -.870E+02 0.495E+01   -.595E+02 0.104E+03 -.555E+01   0.273E+02 -.175E+02 0.604E+00   0.174E-03 0.600E-04 -.201E-04
   -.331E+02 0.822E+02 -.247E+01   0.602E+02 -.997E+02 0.207E+01   -.271E+02 0.175E+02 0.407E+00   0.899E-04 0.314E-04 -.982E-04
   -.557E+02 0.514E+02 -.182E+01   0.839E+02 -.649E+02 0.275E+01   -.282E+02 0.135E+02 -.930E+00   -.128E-03 -.163E-03 0.320E-05
   -.322E+02 0.799E+02 0.129E+01   0.592E+02 -.972E+02 -.125E+01   -.271E+02 0.172E+02 -.333E-01   0.117E-03 0.154E-04 0.358E-04
   0.549E+02 0.674E+02 -.288E+01   -.563E+02 -.995E+02 0.300E+01   0.139E+01 0.320E+02 -.120E+00   0.620E-04 -.268E-04 -.692E-04
   0.643E+02 0.691E+02 -.946E+01   -.666E+02 -.101E+03 0.966E+01   0.238E+01 0.322E+02 -.204E+00   -.323E-03 -.123E-03 0.324E-03
   0.534E+02 0.641E+02 -.969E+01   -.546E+02 -.961E+02 0.117E+02   0.129E+01 0.320E+02 -.196E+01   -.138E-03 -.196E-03 -.218E-03
   -.517E+02 -.672E+02 0.947E+01   0.531E+02 0.992E+02 -.116E+02   -.133E+01 -.320E+02 0.210E+01   -.847E-05 -.423E-04 0.175E-04
   -.412E+02 -.669E+02 0.240E+02   0.414E+02 0.989E+02 -.293E+02   -.268E+00 -.320E+02 0.526E+01   -.563E-03 -.644E-03 0.582E-03
   -.546E+02 -.688E+02 0.106E+02   0.561E+02 0.101E+03 -.119E+02   -.143E+01 -.321E+02 0.126E+01   -.249E-04 0.354E-04 0.190E-03
   -.863E-01 0.209E+00 0.310E+02   0.263E+00 0.249E+00 -.640E+02   -.178E+00 -.460E+00 0.329E+02   0.984E-04 0.758E-04 0.538E-04
   -.376E+01 -.383E+01 0.197E+02   0.591E+01 0.888E+01 -.524E+02   -.214E+01 -.504E+01 0.328E+02   -.780E-04 -.274E-03 0.132E-03
   0.220E+01 0.276E+01 0.517E+02   -.203E+01 -.209E+01 -.845E+02   -.163E+00 -.669E+00 0.328E+02   0.587E-04 0.112E-03 0.407E-03
   -.565E+00 -.100E+00 0.280E+02   0.103E+01 0.104E+01 -.609E+02   -.464E+00 -.935E+00 0.329E+02   0.144E-03 0.622E-04 0.167E-03
   0.401E+02 0.908E+02 0.507E+00   -.508E+02 -.120E+03 -.221E+02   0.107E+02 0.296E+02 0.216E+02   0.148E-03 -.152E-03 -.372E-03
   0.402E+00 -.145E-01 0.353E+02   -.296E+00 0.558E+00 -.682E+02   -.107E+00 -.546E+00 0.329E+02   0.803E-04 0.852E-04 -.927E-04
   0.106E+03 0.463E+02 0.448E+01   -.105E+03 -.471E+02 -.438E+01   -.191E+01 0.813E+00 -.106E+00   -.513E-04 -.852E-04 0.852E-05
   0.100E+03 0.347E+02 -.256E+02   -.982E+02 -.357E+02 0.244E+02   -.189E+01 0.962E+00 0.127E+01   -.152E-04 -.779E-05 0.600E-03
   0.115E+03 0.542E+02 0.208E+02   -.113E+03 -.549E+02 -.200E+02   -.186E+01 0.727E+00 -.891E+00   -.172E-03 -.362E-03 -.199E-03
   -.108E+03 -.484E+02 -.489E+01   0.106E+03 0.491E+02 0.443E+01   0.199E+01 -.753E+00 0.463E+00   0.103E-03 0.855E-04 -.931E-04
   -.120E+03 -.788E+02 -.103E+02   0.117E+03 0.776E+02 0.102E+02   0.306E+01 0.118E+01 0.814E-01   0.490E-03 0.323E-03 0.270E-03
   -.107E+03 -.461E+02 0.180E+02   0.105E+03 0.469E+02 -.174E+02   0.200E+01 -.788E+00 -.561E+00   0.532E-04 -.446E-05 -.809E-05
   -.965E+02 0.691E+02 0.506E+01   0.961E+02 -.671E+02 -.503E+01   0.341E+00 -.208E+01 -.355E-01   0.110E-04 -.371E-06 -.388E-04
   -.951E+02 0.658E+02 -.164E+02   0.948E+02 -.639E+02 0.154E+02   0.226E+00 -.182E+01 0.956E+00   0.414E-03 0.139E-03 -.280E-03
   -.980E+02 0.787E+02 0.282E+02   0.979E+02 -.767E+02 -.274E+02   0.123E+00 -.205E+01 -.770E+00   0.291E-03 0.272E-03 0.152E-03
   0.915E+02 -.704E+02 -.190E+01   -.913E+02 0.683E+02 0.170E+01   -.296E+00 0.212E+01 0.195E+00   -.135E-03 -.692E-04 0.582E-04
   0.108E+03 -.370E+02 -.540E+01   -.106E+03 0.352E+02 0.562E+01   -.223E+01 0.182E+01 -.212E+00   -.470E-03 0.340E-03 -.503E-04
   0.953E+02 -.698E+02 0.136E+02   -.950E+02 0.677E+02 -.131E+02   -.303E+00 0.213E+01 -.546E+00   -.169E-04 -.498E-05 -.885E-04
   -.116E+02 -.118E+03 0.624E+01   0.100E+02 0.117E+03 -.612E+01   0.163E+01 0.135E+01 -.128E+00   0.703E-04 -.328E-04 -.167E-04
   -.100E+02 -.117E+03 -.157E+02   0.857E+01 0.115E+03 0.151E+02   0.145E+01 0.143E+01 0.608E+00   0.221E-03 0.375E-03 -.528E-04
   -.735E+01 -.120E+03 0.357E+02   0.573E+01 0.119E+03 -.347E+02   0.162E+01 0.121E+01 -.103E+01   0.403E-04 0.207E-03 -.128E-03
   0.133E+02 0.112E+03 -.492E+01   -.116E+02 -.111E+03 0.453E+01   -.165E+01 -.129E+01 0.397E+00   0.143E-03 -.566E-04 -.545E-04
   -.532E+02 0.106E+03 -.794E+01   0.520E+02 -.104E+03 0.779E+01   0.123E+01 -.262E+01 0.152E+00   0.997E-03 0.122E-04 0.153E-03
   0.116E+02 0.117E+03 0.127E+02   -.993E+01 -.116E+03 -.122E+02   -.164E+01 -.130E+01 -.466E+00   0.304E-04 -.552E-04 -.461E-04
   0.633E+01 0.571E+01 -.707E+02   -.614E+01 -.561E+01 0.702E+02   -.193E+00 -.102E+00 0.514E+00   -.249E-03 -.865E-04 -.192E-04
   -.719E+01 -.152E+02 -.297E+02   0.690E+01 0.148E+02 0.307E+02   0.296E+00 0.404E+00 -.994E+00   -.451E-03 0.195E-03 -.503E-04
   0.278E+01 -.604E+00 -.449E+02   -.272E+01 0.583E+00 0.453E+02   -.601E-01 0.165E-01 -.422E+00   -.829E-04 0.627E-04 0.243E-04
   -.451E+00 0.102E+02 0.364E+02   0.568E+00 -.995E+01 -.372E+02   -.114E+00 -.210E+00 0.814E+00   0.395E-04 0.143E-03 0.323E-04
   0.122E+01 -.475E+01 0.654E+02   -.160E+01 0.489E+01 -.645E+02   0.372E+00 -.140E+00 -.895E+00   -.355E-06 -.309E-03 0.172E-03
   -.181E+01 -.361E+00 0.588E+02   0.178E+01 0.372E+00 -.586E+02   0.230E-01 -.112E-01 -.151E+00   0.881E-05 0.812E-05 -.401E-04
   0.390E+01 -.490E+00 -.600E+02   -.380E+01 0.463E+00 0.598E+02   -.104E+00 0.229E-01 0.171E+00   0.103E-04 0.622E-04 -.164E-03
   0.110E+02 -.154E+02 -.641E+02   -.112E+02 0.152E+02 0.633E+02   0.204E+00 0.197E+00 0.761E+00   -.203E-03 -.307E-03 -.464E-04
   0.426E+01 -.271E+01 -.377E+02   -.422E+01 0.268E+01 0.386E+02   -.380E-01 0.172E-01 -.834E+00   -.139E-04 -.124E-04 0.120E-03
   -.359E+01 0.401E+01 0.444E+02   0.356E+01 -.396E+01 -.449E+02   0.219E-01 -.535E-01 0.436E+00   -.179E-03 0.415E-04 -.108E-03
   -.335E+01 0.220E+02 0.304E+02   0.356E+01 -.219E+02 -.313E+02   -.215E+00 -.842E-01 0.943E+00   -.573E-03 -.275E-03 -.110E-03
   -.519E+01 -.284E+01 0.701E+02   0.503E+01 0.283E+01 -.696E+02   0.156E+00 0.103E-01 -.530E+00   -.132E-03 0.290E-04 0.154E-03
   0.103E+02 0.414E+02 0.222E+01   -.113E+02 -.406E+02 -.204E+01   0.101E+01 -.737E+00 -.179E+00   -.624E-04 -.882E-04 -.320E-04
   0.126E+02 0.391E+02 0.461E+01   -.136E+02 -.384E+02 -.470E+01   0.982E+00 -.647E+00 0.808E-01   -.181E-03 -.433E-05 0.532E-04
   0.844E+01 0.457E+02 0.328E+01   -.940E+01 -.450E+02 -.278E+01   0.961E+00 -.777E+00 -.508E+00   -.171E-03 -.451E-05 -.619E-04
   -.742E+01 -.427E+02 -.103E+01   0.840E+01 0.418E+02 0.830E+00   -.984E+00 0.829E+00 0.197E+00   -.618E-04 -.108E-03 -.408E-04
   -.176E+02 -.296E+02 -.720E+01   0.195E+02 0.285E+02 0.702E+01   -.185E+01 0.102E+01 0.180E+00   -.712E-04 0.123E-03 0.830E-04
   -.101E+02 -.406E+02 0.311E+01   0.111E+02 0.398E+02 -.270E+01   -.103E+01 0.785E+00 -.415E+00   -.502E-04 -.503E-04 0.414E-04
   -.411E+02 -.129E+02 0.181E+01   0.409E+02 0.116E+02 -.170E+01   0.153E+00 0.125E+01 -.108E+00   -.603E-04 -.323E-04 0.439E-05
   -.430E+02 -.170E+02 0.165E+01   0.427E+02 0.156E+02 -.215E+01   0.272E+00 0.133E+01 0.498E+00   0.147E-03 -.259E-04 0.426E-04
   -.442E+02 -.127E+02 0.934E+00   0.440E+02 0.116E+02 -.295E+00   0.287E+00 0.106E+01 -.642E+00   0.729E-04 -.943E-04 -.983E-05
   0.400E+02 0.133E+02 -.363E+00   -.398E+02 -.120E+02 0.408E+00   -.225E+00 -.126E+01 -.422E-01   -.691E-04 -.104E-04 -.676E-05
   0.456E+02 -.364E+01 -.203E+01   -.457E+02 0.573E+01 0.213E+01   0.721E-01 -.209E+01 -.989E-01   0.108E-03 0.114E-03 0.245E-04
   0.410E+02 0.128E+02 0.284E+01   -.408E+02 -.114E+02 -.248E+01   -.181E+00 -.134E+01 -.372E+00   -.439E-04 -.178E-04 -.262E-04
   0.313E+02 -.284E+02 0.203E+00   -.301E+02 0.289E+02 -.346E-01   -.112E+01 -.532E+00 -.169E+00   -.119E-04 -.436E-04 -.426E-04
   0.324E+02 -.294E+02 -.661E+01   -.316E+02 0.297E+02 0.631E+01   -.804E+00 -.334E+00 0.300E+00   -.948E-06 -.188E-03 -.133E-03
   0.299E+02 -.360E+02 0.334E+01   -.287E+02 0.365E+02 -.265E+01   -.117E+01 -.495E+00 -.696E+00   0.819E-04 -.444E-04 0.117E-03
   -.301E+02 0.280E+02 0.137E+01   0.289E+02 -.286E+02 -.155E+01   0.122E+01 0.553E+00 0.182E+00   -.850E-04 -.114E-03 -.421E-04
   -.167E+02 0.146E+02 0.108E+02   0.166E+02 -.148E+02 -.865E+01   0.138E+00 0.240E+00 -.212E+01   -.285E-03 -.556E-03 -.387E-04
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.288E+02 -.312E+01   0.119E+01 0.437E+00 -.422E+00   -.229E-04 -.928E-04 -.119E-04
   0.843E+00 0.172E+01 -.746E+02   -.956E+00 -.191E+01 0.825E+02   0.114E+00 0.197E+00 -.786E+01   0.170E-04 0.789E-05 0.844E-05
   0.120E+01 -.188E+01 -.777E+02   -.844E+00 0.330E+01 0.858E+02   -.357E+00 -.142E+01 -.798E+01   0.358E-04 0.458E-04 -.343E-04
   0.125E+00 0.800E+00 -.749E+02   -.145E+00 -.918E+00 0.828E+02   0.173E-01 0.113E+00 -.784E+01   0.735E-05 0.624E-05 -.277E-05
   0.324E+00 0.874E+00 -.751E+02   -.369E+00 -.973E+00 0.830E+02   0.430E-01 0.970E-01 -.785E+01   0.102E-04 0.670E-05 0.283E-05
   -.782E+01 -.123E+02 0.254E+02   0.942E+01 0.164E+02 -.281E+02   -.159E+01 -.415E+01 0.275E+01   0.143E-04 -.183E-04 0.203E-04
   0.486E+00 0.166E+01 -.734E+02   -.528E+00 -.187E+01 0.812E+02   0.428E-01 0.207E+00 -.783E+01   0.117E-04 0.181E-04 -.152E-04
   0.395E+01 0.965E+01 -.749E+02   -.445E+01 -.108E+02 0.827E+02   0.523E+00 0.118E+01 -.779E+01   0.496E-04 0.500E-04 0.259E-04
 -----------------------------------------------------------------------------------------------
   -.624E+01 -.148E+02 -.140E+03   0.105E-12 0.119E-12 -.156E-12   0.624E+01 0.148E+02 0.140E+03   -.392E-03 -.217E-03 0.130E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83568      0.70018      0.43123        -0.003817     -0.003854      0.000017
      2.74250      0.63945      7.37784         0.006762      0.005504     -0.001794
      2.83432      0.68084     14.24765        -0.002238      0.002606      0.001583
      1.89609      7.52905      6.37913        -0.001512     -0.002732      0.000314
      2.09513      7.57691     13.25604         0.001124      0.005111     -0.007645
      1.90424      7.55036     20.20794         0.003369     -0.004166      0.003823
      7.56757      2.12233      0.44614        -0.000775     -0.002599      0.000341
      7.65712      2.09059      7.39044        -0.005759      0.001277     -0.004664
      7.49341      2.13246     14.28327         0.004910     -0.000137      0.001410
     -2.69690      6.12349      6.36419        -0.003420     -0.000772     -0.000804
     -2.89740      6.21784     13.22178        -0.005458     -0.005996     -0.008791
     -2.72838      6.13816     20.19274        -0.004301     -0.000201      0.003395
      3.94681      5.44870      0.41608        -0.001931     -0.004397     -0.003111
      3.93440      5.37074      7.32419        -0.000472      0.008337      0.001345
      3.91817      5.32826     14.18716        -0.000261     -0.008397     -0.006028
      0.83231      2.93088      6.41272        -0.002736     -0.002170     -0.001343
      0.81145      2.87503     13.39364         0.019775      0.031087     -0.003033
      0.83551      2.90638     20.23108        -0.002400      0.001863      0.007021
      1.92202      7.60648      3.88250        -0.001488     -0.004746     -0.001351
      1.94489      7.55121     10.77192        -0.003040     -0.000081     -0.003949
      1.91168      7.58376     17.70587        -0.004701     -0.000800     -0.000559
      2.93063      0.73002      2.93316        -0.000912     -0.003111      0.000064
      3.00760      0.71603      9.87364        -0.002379      0.000963     -0.001498
      2.90945      0.67699     16.74932         0.002656      0.000225      0.000009
     -2.72197      6.15402      3.86282        -0.003325     -0.000723     -0.000126
     -2.75115      6.16668     10.74113         0.001626     -0.001290     -0.002294
     -2.73606      6.14903     17.69034         0.000461     -0.001857     -0.000218
      7.45780      2.16303      2.94468        -0.002762     -0.001750      0.000203
      7.36300      2.16776      9.87088         0.004043     -0.004321     -0.002420
      7.44603      2.15037     16.78181        -0.004997     -0.005438      0.004561
      0.82682      2.73403      3.91545        -0.002530     -0.000080     -0.003900
      0.76282      2.43446     10.95596         0.002933      0.004716      0.013439
      0.81581      2.79094     17.73443        -0.000539     -0.008828      0.003787
      3.96416      5.43857      2.91771        -0.002209      0.000093     -0.001297
      3.96616      5.38349      9.83328         0.000111     -0.002092      0.001309
      3.95310      5.48648     16.69791         0.004785      0.013199     -0.002741
     -0.83893      4.03584      1.70150         0.002249      0.002010      0.001344
     -0.82692      4.00698      8.69207         0.006493     -0.002570     -0.001694
     -0.87124      4.02735     15.52962        -0.011455     -0.009741      0.006139
      5.62901      4.25598      5.10103         0.005066      0.003413      0.000493
      5.68193      4.17913     11.99053         0.009642     -0.006531     -0.002906
      5.61597      4.25351     18.93199        -0.006495     -0.006239     -0.004078
      1.71593      5.53504      1.67916        -0.008539     -0.000385     -0.000927
      1.71484      5.54098      8.59719        -0.006802     -0.002169      0.000450
      1.70682      5.50466     15.47661         0.012250     -0.000971      0.000719
      3.06423      2.74516      5.14383        -0.006628      0.001097     -0.000831
      3.04251      2.65264     12.08367         0.002190      0.006824     -0.000516
      3.06516      2.74501     18.95336         0.005207     -0.004890      0.001006
     -0.85442      7.00340      1.65531        -0.001939     -0.010205     -0.000203
     -0.82499      6.99599      8.56004        -0.004933     -0.003477     -0.001568
     -0.87031      6.96202     15.44924        -0.006170      0.010714     -0.003918
      5.66502      1.29454      5.17077        -0.001326     -0.009901     -0.001355
      5.66128      1.24224     12.06607        -0.001072      0.001115     -0.000483
      5.64242      1.27857     18.97607        -0.002458      0.004200      0.002668
      5.03549      1.04143      1.61565        -0.001466     -0.003935     -0.002532
      5.01206      1.05239      8.43660         0.001564     -0.005158      0.004951
      5.02622      1.00143     15.43935        -0.000050     -0.001248     -0.005621
     -0.24911      7.26243      5.12119        -0.002331     -0.005075      0.000402
     -0.12856      7.17419     12.13177         0.002361      0.002572      0.003413
     -0.24625      7.24034     18.94787        -0.003206     -0.001718      0.004370
      6.15492      3.84619      1.62817        -0.002334     -0.001726     -0.001011
      6.16439      3.83741      8.47532         0.002317      0.001834      0.004161
      6.12381      3.85075     15.48666        -0.002174     -0.002268     -0.000200
     -1.36144      4.42827      5.09760        -0.000443     -0.000065      0.001041
     -1.36939      4.54999     12.07190         0.000869      0.003356     -0.001132
     -1.37440      4.43923     18.93491         0.000051     -0.003944      0.000449
      3.16057      3.41418      1.67177        -0.002232     -0.002932      0.001075
      3.09520      3.37750      8.61590         0.004144     -0.000536     -0.005721
      3.15458      3.38408     15.55786         0.004385      0.001340      0.010808
      1.61675      4.86194      5.03960        -0.001085      0.001628      0.000050
      1.56865      4.71284     11.85808         0.008312      0.000587     -0.013639
      1.62996      4.87173     18.89548         0.000272     -0.000847     -0.005350
      0.00845      0.00896      1.90475        -0.001789     -0.001935      0.003119
      4.74260      8.22227      8.79231         0.007164      0.011657      0.017208
      4.77077      8.27998     15.72998         0.002603      0.001683     -0.006395
     -0.00083     -0.01107      5.37150        -0.001270      0.000710     -0.010085
      9.64034      0.23775     12.06042        -0.001070      0.007964     -0.005049
      0.00341      0.00767     19.16837        -0.001561     -0.002008      0.005206
      1.20164      2.07772      1.67250        -0.000711     -0.002507     -0.000616
      1.14032      2.02309      8.53240         0.004986      0.007867     -0.003096
      1.20863      2.05448     15.58168         0.000945      0.003988      0.000324
      3.57358      6.19563      5.08737         0.000685     -0.001727     -0.000511
      3.53872      6.05653     12.00538         0.004547      0.009024     -0.002873
      3.58583      6.20215     18.94742        -0.001314     -0.001400     -0.002245
      7.16731      0.00844      1.66152        -0.001709     -0.001789     -0.000476
      7.13076     -0.00820      8.51851         0.005742      0.000923      0.001710
      7.16787     -0.00281     15.53279         0.000783     -0.003101     -0.001070
      2.38469      0.00391      5.09165        -0.000343     -0.000424     -0.000015
      2.64771     -0.02368     12.03515        -0.001921     -0.001020      0.000261
      2.39765     -0.00108     18.96430        -0.001740     -0.002085     -0.000832
     -3.57673      6.20775      1.65037        -0.002203     -0.002420     -0.001299
     -3.58092      6.18398      8.49349        -0.004065      0.002981      0.003605
      5.96459      6.21200     15.50640         0.005147      0.000114     -0.001863
     -1.19670      2.06144      5.10618        -0.002335     -0.000427     -0.001396
      7.94943      2.29355     12.06415        -0.006524      0.000042     -0.001360
     -1.19431      2.07863     18.97896        -0.000573     -0.001740      0.000423
      0.02322      5.48563      6.82311        -0.001229     -0.001293      0.000117
      0.04275      5.40806     13.81941         0.004802     -0.003998      0.002369
      0.01735      5.50096     20.69225        -0.001062     -0.005268     -0.001806
      4.74349      2.82811      6.79055         0.003200     -0.005682     -0.000069
      4.72996      2.77534     13.80603        -0.001718      0.003798      0.000466
      4.76679      2.78530     20.66952        -0.002406     -0.000404     -0.000017
      4.79668      2.73969      3.38465        -0.001841     -0.003568      0.000193
      4.75496      2.70436     10.24901         0.000510      0.000294     -0.000537
      4.79472      2.71632     17.26591         0.001775     -0.007747      0.000622
     -0.01376      5.55866      3.36478        -0.001021     -0.002643     -0.000057
     -0.01221      5.59788     10.26029        -0.000863      0.003422     -0.000412
     -0.01601      5.53465     17.23469        -0.001914      0.003733     -0.001584
      3.68216      0.26155      1.65794        -0.004281      0.004843     -0.000963
      3.67736      0.24818      8.54813         0.000899      0.005831     -0.002004
      3.67251      0.22275     15.47979        -0.000546     -0.016884     -0.007435
      1.10962      8.03237      5.13483        -0.002539      0.005949      0.001998
      1.20288      7.99301     12.05987        -0.000863     -0.003004      0.008436
      1.10737      8.02021     18.96521        -0.001676     -0.008303     -0.004361
      7.50633      3.06386      1.68029        -0.008488     -0.008199      0.000342
      7.50578      3.05088      8.59354        -0.002808     -0.004250     -0.001355
      7.47025      3.06343     15.53306         0.015022      0.012514     -0.002774
     -2.70854      5.21836      5.10178        -0.014140     -0.007219      0.003304
     -2.76202      5.27106     12.00619         0.005061     -0.002180      0.006135
     -2.72596      5.22318     18.94182         0.002655      0.002096     -0.008060
      3.16118      4.97685      1.67264         0.006210     -0.005874     -0.000313
      3.14069      4.93958      8.58832         0.007077     -0.002230     -0.001571
      3.15279      4.94484     15.49242        -0.015589      0.006007     -0.004346
      1.61696      3.30189      5.12114         0.009888     -0.005488      0.000304
      1.58365      3.17202     12.08568         0.002898      0.013374      0.012148
      1.62271      3.31130     18.95848        -0.005689     -0.001506     -0.006858
     -4.79114      8.23582      6.34895         0.000885      0.004898      0.005534
      0.14019      0.43342     13.01984        -0.004533     -0.005811      0.035443
      0.00106     -0.00704     20.14742        -0.002110     -0.003981     -0.004028
      0.00303     -0.00366      2.88311        -0.001532     -0.002582     -0.004151
      0.40835      1.10815     11.55622         0.006210      0.016755      0.026302
      4.76528      8.25438     16.70978         0.000995     -0.000836     -0.012680
      4.67755      8.07488      9.75494         0.022470      0.042467     -0.005915
 -----------------------------------------------------------------------------------
    total drift:                                0.006121     -0.010911     -0.006321


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74211750 eV

  energy  without entropy=     -941.74211750  energy(sigma->0) =     -941.74211750
 
 d Force = 0.5501693E-02[ 0.473E-02, 0.627E-02]  d Energy = 0.5552526E-02-0.508E-04
 d Force =-0.8144787E+00[-0.792E+00,-0.837E+00]  d Ewald  =-0.8143336E+00-0.145E-03


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.46696     -2.58042     -0.16490
     -2.58042    -49.75255     -1.25205
     -0.16490     -1.25205    -48.85688
  FORCES: max atom, RMS     0.048408    0.010350
  FORCE total and by dimension    0.119360    0.042467
  Stress total and by dimension   85.016847   49.752552
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.687E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1051
 eigenvalue spectrum of G is  3.1051  3.1051


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.81 KBytes
  max/ min on nodes  :       5768.62       4784.89

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.58: real time   14.64


----------------------------------------- Iteration   98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.1318158E-03  (-0.5081259E-01)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8734126 magnetization 

 Broyden mixing:
  rms(total) = 0.17558E-01    rms(broyden)= 0.17488E-01
  rms(prec ) = 0.17802E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.07870681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09776433
  PAW double counting   =    101790.88081978  -101787.10050446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73087765
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74224908 eV

  energy without entropy =     -941.74224908  energy(sigma->0) =     -941.74224908


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1188700E-02  (-0.1320423E-02)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8733497 magnetization 

 Broyden mixing:
  rms(total) = 0.68719E-02    rms(broyden)= 0.68526E-02
  rms(prec ) = 0.71884E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0055
  1.0055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.07520358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09737137
  PAW double counting   =    101792.54828974  -101788.76767351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73547752
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74343778 eV

  energy without entropy =     -941.74343778  energy(sigma->0) =     -941.74343778


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5077
 total energy-change (2. order) : 0.9615757E-04  (-0.3947181E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8733450 magnetization 

 Broyden mixing:
  rms(total) = 0.41331E-02    rms(broyden)= 0.41304E-02
  rms(prec ) = 0.43360E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6320
  1.0244  2.2396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.07665883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09719900
  PAW double counting   =    101792.24899098  -101788.46812461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73400390
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74334163 eV

  energy without entropy =     -941.74334163  energy(sigma->0) =     -941.74334163


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.19

 eigenvalue-minimisations  :  4378
 total energy-change (2. order) : 0.1658867E-04  (-0.2391547E-04)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8733329 magnetization 

 Broyden mixing:
  rms(total) = 0.13382E-02    rms(broyden)= 0.13365E-02
  rms(prec ) = 0.14141E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3844
  2.1977  0.9777  0.9777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.08533844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09732788
  PAW double counting   =    101791.74236853  -101787.96093902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72599970
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74332504 eV

  energy without entropy =     -941.74332504  energy(sigma->0) =     -941.74332504


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5564
 total energy-change (2. order) : 0.5175258E-05  (-0.2049265E-05)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8733109 magnetization 

 Broyden mixing:
  rms(total) = 0.60990E-03    rms(broyden)= 0.60973E-03
  rms(prec ) = 0.63782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4168
  2.3661  0.9038  1.1986  1.1986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.08704292
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09740903
  PAW double counting   =    101791.74432228  -101787.96279157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72447241
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74331986 eV

  energy without entropy =     -941.74331986  energy(sigma->0) =     -941.74331986


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   98(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4291
 total energy-change (2. order) :-0.2686138E-06  (-0.7706364E-06)
 number of electron     864.0000018 magnetization 
 augmentation part      122.8733109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.87914476
  -Hartree energ DENC   =    -17329.08914015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09750175
  PAW double counting   =    101791.72388928  -101787.94215163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72267510
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74332013 eV

  energy without entropy =     -941.74332013  energy(sigma->0) =     -941.74332013


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2379       2 -71.5275       3 -71.5970       4 -71.3387       5 -71.8486
       6 -71.2584       7 -71.2296       8 -71.4977       9 -71.6655      10 -71.3244
      11 -71.7866      12 -71.2489      13 -71.2339      14 -71.5274      15 -71.6294
      16 -71.3426      17 -71.8370      18 -71.2687      19 -71.2850      20 -71.8262
      21 -71.3468      22 -71.2092      23 -71.5959      24 -71.4660      25 -71.3084
      26 -71.8070      27 -71.3330      28 -71.2129      29 -71.6555      30 -71.5004
      31 -71.2870      32 -72.2849      33 -71.3645      34 -71.2055      35 -71.6044
      36 -71.4630      37 -71.4470      38 -71.7949      39 -71.7782      40 -71.5505
      41 -72.1083      42 -71.5326      43 -71.4394      44 -71.7503      45 -71.7942
      46 -71.5617      47 -72.0720      48 -71.5421      49 -71.4534      50 -71.7792
      51 -71.7511      52 -71.5328      53 -72.1466      54 -71.5368      55 -71.4311
      56 -71.7467      57 -71.7303      58 -71.5071      59 -72.1783      60 -71.5093
      61 -71.4246      62 -71.7508      63 -71.7436      64 -71.5135      65 -72.1339
      66 -71.5036      67 -71.4256      68 -71.7514      69 -71.7496      70 -71.5240
      71 -72.1660      72 -71.5155      73 -70.9013      74 -71.2846      75 -71.1975
      76 -70.9954      77 -73.8623      78 -70.9724      79 -44.2978      80 -44.7642
      81 -44.5257      82 -44.4136      83 -45.3018      84 -44.4123      85 -44.3069
      86 -44.5880      87 -44.6042      88 -44.4051      89 -44.9956      90 -44.3719
      91 -44.3051      92 -44.6005      93 -44.6242      94 -44.3939      95 -45.1418
      96 -44.3705      97 -44.8453      98 -45.0496      99 -44.6427     100 -44.6910
     101 -45.0363     102 -44.5734     103 -44.6641     104 -45.1122     105 -44.7799
     106 -44.5622     107 -44.9758     108 -44.7411     109 -86.2674     110 -86.5931
     111 -86.5707     112 -86.3528     113 -86.9242     114 -86.3483     115 -86.2655
     116 -86.6085     117 -86.5970     118 -86.3566     119 -86.8824     120 -86.3425
     121 -86.2625     122 -86.5955     123 -86.5932     124 -86.3652     125 -87.0236
     126 -86.3574     127 -35.7256     128 -37.7639     129 -35.6828     130 -35.6293
     131 -36.4618     132 -35.8846     133 -36.0931
 
 
 
 E-fermi :   2.3154     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2889      2.00000
      3     -36.2211      2.00000
      4     -36.1717      2.00000
      5     -36.1537      2.00000
      6     -36.1378      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8952      2.00000
     10     -35.8820      2.00000
     11     -35.8589      2.00000
     12     -35.8183      2.00000
     13     -35.7735      2.00000
     14     -35.7549      2.00000
     15     -35.7476      2.00000
     16     -35.7302      2.00000
     17     -35.7283      2.00000
     18     -35.7161      2.00000
     19     -35.6920      2.00000
     20     -35.6819      2.00000
     21     -35.6597      2.00000
     22     -35.5380      2.00000
     23     -35.5352      2.00000
     24     -35.5284      2.00000
     25     -35.5176      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4319      2.00000
     29     -35.4295      2.00000
     30     -35.4223      2.00000
     31     -18.8053      2.00000
     32     -18.6459      2.00000
     33     -18.6061      2.00000
     34     -18.4192      2.00000
     35     -18.3551      2.00000
     36     -18.3154      2.00000
     37     -18.3063      2.00000
     38     -18.2817      2.00000
     39     -18.2396      2.00000
     40     -18.2241      2.00000
     41     -18.0921      2.00000
     42     -18.0777      2.00000
     43     -18.0411      2.00000
     44     -18.0350      2.00000
     45     -18.0197      2.00000
     46     -18.0125      2.00000
     47     -17.9639      2.00000
     48     -17.8839      2.00000
     49     -17.8813      2.00000
     50     -17.7017      2.00000
     51     -17.6143      2.00000
     52     -17.5717      2.00000
     53     -17.5335      2.00000
     54     -17.5021      2.00000
     55     -17.4590      2.00000
     56     -17.4403      2.00000
     57     -17.4164      2.00000
     58     -17.3680      2.00000
     59     -17.3549      2.00000
     60     -17.3486      2.00000
     61     -17.3047      2.00000
     62     -17.2908      2.00000
     63     -17.2805      2.00000
     64     -17.2666      2.00000
     65     -17.2320      2.00000
     66     -17.1990      2.00000
     67     -17.1895      2.00000
     68     -17.1854      2.00000
     69     -17.1750      2.00000
     70     -17.1733      2.00000
     71     -17.1568      2.00000
     72     -17.1337      2.00000
     73     -17.1081      2.00000
     74     -17.0947      2.00000
     75     -17.0752      2.00000
     76     -17.0589      2.00000
     77     -17.0551      2.00000
     78     -17.0491      2.00000
     79     -17.0484      2.00000
     80     -17.0361      2.00000
     81     -17.0077      2.00000
     82     -17.0034      2.00000
     83     -16.9974      2.00000
     84     -16.9910      2.00000
     85     -16.9738      2.00000
     86     -16.9674      2.00000
     87     -16.9526      2.00000
     88     -16.9487      2.00000
     89     -16.9435      2.00000
     90     -16.9353      2.00000
     91     -16.9076      2.00000
     92     -16.9011      2.00000
     93     -16.8896      2.00000
     94     -16.8854      2.00000
     95     -16.8807      2.00000
     96     -16.8778      2.00000
     97     -16.8645      2.00000
     98     -16.8472      2.00000
     99     -16.8333      2.00000
    100     -16.8269      2.00000
    101     -16.8215      2.00000
    102     -16.8190      2.00000
    103     -16.8176      2.00000
    104     -16.7881      2.00000
    105     -16.7750      2.00000
    106     -16.7685      2.00000
    107     -16.7630      2.00000
    108     -16.7579      2.00000
    109     -16.7554      2.00000
    110     -16.7302      2.00000
    111     -16.7224      2.00000
    112     -16.7072      2.00000
    113     -16.6916      2.00000
    114     -16.6889      2.00000
    115     -16.6871      2.00000
    116     -16.6781      2.00000
    117     -16.6712      2.00000
    118     -16.6656      2.00000
    119     -16.6622      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6310      2.00000
    123     -16.5997      2.00000
    124     -16.5954      2.00000
    125     -16.5721      2.00000
    126     -16.5642      2.00000
    127     -16.5551      2.00000
    128     -16.5522      2.00000
    129     -16.5480      2.00000
    130     -16.5384      2.00000
    131     -16.5368      2.00000
    132     -16.4618      2.00000
    133     -16.4576      2.00000
    134     -16.4415      2.00000
    135     -16.4294      2.00000
    136     -16.4243      2.00000
    137     -16.3957      2.00000
    138     -16.3419      2.00000
    139     -16.3389      2.00000
    140     -15.8800      2.00000
    141     -15.7445      2.00000
    142     -15.7423      2.00000
    143     -15.7112      2.00000
    144     -15.5912      2.00000
    145     -15.5631      2.00000
    146     -15.5369      2.00000
    147     -15.4701      2.00000
    148     -15.4299      2.00000
    149     -15.4074      2.00000
    150     -15.3849      2.00000
    151     -15.3802      2.00000
    152     -15.3664      2.00000
    153     -15.3627      2.00000
    154     -15.3532      2.00000
    155     -15.3060      2.00000
    156     -15.2731      2.00000
    157     -15.2676      2.00000
    158     -15.2272      2.00000
    159     -15.2192      2.00000
    160     -15.2074      2.00000
    161     -15.2024      2.00000
    162     -15.1904      2.00000
    163     -15.1780      2.00000
    164     -15.1757      2.00000
    165     -15.1594      2.00000
    166     -15.1522      2.00000
    167     -15.1452      2.00000
    168     -15.1310      2.00000
    169     -15.1250      2.00000
    170     -15.0924      2.00000
    171     -15.0828      2.00000
    172     -15.0688      2.00000
    173     -15.0585      2.00000
    174     -15.0541      2.00000
    175     -15.0242      2.00000
    176     -14.9770      2.00000
    177     -14.9735      2.00000
    178     -14.9665      2.00000
    179     -14.9571      2.00000
    180     -14.9513      2.00000
    181     -14.9476      2.00000
    182     -14.9341      2.00000
    183     -14.9292      2.00000
    184     -14.9262      2.00000
    185     -14.8906      2.00000
    186     -14.8528      2.00000
    187     -14.8484      2.00000
    188     -14.8379      2.00000
    189     -14.8341      2.00000
    190     -14.8321      2.00000
    191     -14.8100      2.00000
    192     -14.7579      2.00000
    193     -14.7536      2.00000
    194     -14.7435      2.00000
    195     -14.7406      2.00000
    196     -14.5671      2.00000
    197     -14.5395      2.00000
    198     -14.4495      2.00000
    199      -6.4995      2.00000
    200      -5.5331      2.00000
    201      -5.2746      2.00000
    202      -5.2264      2.00000
    203      -5.1548      2.00000
    204      -5.1223      2.00000
    205      -4.9767      2.00000
    206      -4.9516      2.00000
    207      -4.9393      2.00000
    208      -4.9250      2.00000
    209      -4.9108      2.00000
    210      -4.8147      2.00000
    211      -4.7358      2.00000
    212      -4.7285      2.00000
    213      -4.6811      2.00000
    214      -4.6712      2.00000
    215      -4.6427      2.00000
    216      -4.5876      2.00000
    217      -4.5865      2.00000
    218      -3.5990      2.00000
    219      -3.3866      2.00000
    220      -3.3288      2.00000
    221      -3.2356      2.00000
    222      -3.1890      2.00000
    223      -3.0936      2.00000
    224      -3.0819      2.00000
    225      -3.0674      2.00000
    226      -3.0431      2.00000
    227      -3.0226      2.00000
    228      -3.0186      2.00000
    229      -2.9829      2.00000
    230      -2.9309      2.00000
    231      -2.9179      2.00000
    232      -2.8910      2.00000
    233      -2.8799      2.00000
    234      -2.8432      2.00000
    235      -2.8330      2.00000
    236      -2.8287      2.00000
    237      -2.8171      2.00000
    238      -2.8133      2.00000
    239      -2.7881      2.00000
    240      -2.7684      2.00000
    241      -2.7533      2.00000
    242      -2.7442      2.00000
    243      -2.7261      2.00000
    244      -2.7121      2.00000
    245      -2.6622      2.00000
    246      -2.6612      2.00000
    247      -2.6398      2.00000
    248      -2.6336      2.00000
    249      -2.6205      2.00000
    250      -2.6128      2.00000
    251      -2.5999      2.00000
    252      -2.5580      2.00000
    253      -2.5487      2.00000
    254      -2.5291      2.00000
    255      -2.5236      2.00000
    256      -2.5218      2.00000
    257      -2.4711      2.00000
    258      -2.4594      2.00000
    259      -2.4409      2.00000
    260      -2.4362      2.00000
    261      -2.3612      2.00000
    262      -2.3538      2.00000
    263      -2.3491      2.00000
    264      -2.3415      2.00000
    265      -2.3320      2.00000
    266      -2.3186      2.00000
    267      -2.2941      2.00000
    268      -2.2917      2.00000
    269      -2.2913      2.00000
    270      -2.2122      2.00000
    271      -2.1936      2.00000
    272      -2.1893      2.00000
    273      -2.1656      2.00000
    274      -2.1639      2.00000
    275      -2.0862      2.00000
    276      -1.9357      2.00000
    277      -1.6290      2.00000
    278      -1.4632      2.00000
    279      -1.3568      2.00000
    280      -1.2837      2.00000
    281      -1.1392      2.00000
    282      -1.0639      2.00000
    283      -1.0424      2.00000
    284      -0.9989      2.00000
    285      -0.9458      2.00000
    286      -0.8990      2.00000
    287      -0.8944      2.00000
    288      -0.8644      2.00000
    289      -0.8403      2.00000
    290      -0.8247      2.00000
    291      -0.7971      2.00000
    292      -0.7489      2.00000
    293      -0.7274      2.00000
    294      -0.7127      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6329      2.00000
    298      -0.6197      2.00000
    299      -0.6064      2.00000
    300      -0.5999      2.00000
    301      -0.5794      2.00000
    302      -0.5750      2.00000
    303      -0.5382      2.00000
    304      -0.5227      2.00000
    305      -0.5173      2.00000
    306      -0.5144      2.00000
    307      -0.4561      2.00000
    308      -0.4432      2.00000
    309      -0.4286      2.00000
    310      -0.4181      2.00000
    311      -0.4070      2.00000
    312      -0.4024      2.00000
    313      -0.3946      2.00000
    314      -0.3850      2.00000
    315      -0.3770      2.00000
    316      -0.3551      2.00000
    317      -0.3075      2.00000
    318      -0.2923      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2502      2.00000
    322      -0.2451      2.00000
    323      -0.2378      2.00000
    324      -0.2334      2.00000
    325      -0.1807      2.00000
    326      -0.1780      2.00000
    327      -0.1689      2.00000
    328      -0.1281      2.00000
    329      -0.1165      2.00000
    330      -0.1115      2.00000
    331      -0.1048      2.00000
    332      -0.1013      2.00000
    333      -0.0890      2.00000
    334      -0.0833      2.00000
    335      -0.0338      2.00000
    336      -0.0140      2.00000
    337      -0.0022      2.00000
    338       0.0098      2.00000
    339       0.0928      2.00000
    340       0.1060      2.00000
    341       0.1106      2.00000
    342       0.1230      2.00000
    343       0.1415      2.00000
    344       0.1573      2.00000
    345       0.1964      2.00000
    346       0.2013      2.00000
    347       0.2175      2.00000
    348       0.2240      2.00000
    349       0.2507      2.00000
    350       0.2575      2.00000
    351       0.2671      2.00000
    352       0.2909      2.00000
    353       0.3024      2.00000
    354       0.3172      2.00000
    355       0.3692      2.00000
    356       0.3758      2.00000
    357       0.3984      2.00000
    358       0.4025      2.00000
    359       0.4157      2.00000
    360       0.4305      2.00000
    361       0.4441      2.00000
    362       0.4470      2.00000
    363       0.5168      2.00000
    364       0.5180      2.00000
    365       0.5711      2.00000
    366       0.6493      2.00000
    367       0.6503      2.00000
    368       0.7261      2.00000
    369       0.7774      2.00000
    370       0.8168      2.00000
    371       0.8486      2.00000
    372       0.8789      2.00000
    373       0.8896      2.00000
    374       0.9124      2.00000
    375       0.9493      2.00000
    376       0.9780      2.00000
    377       0.9887      2.00000
    378       1.0088      2.00000
    379       1.0336      2.00000
    380       1.0707      2.00000
    381       1.0985      2.00000
    382       1.1174      2.00000
    383       1.1349      2.00000
    384       1.1437      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2157      2.00000
    388       1.2237      2.00000
    389       1.2350      2.00000
    390       1.2440      2.00000
    391       1.2594      2.00000
    392       1.2691      2.00000
    393       1.2760      2.00000
    394       1.2830      2.00000
    395       1.3276      2.00000
    396       1.3386      2.00000
    397       1.3803      2.00000
    398       1.3930      2.00000
    399       1.4226      2.00000
    400       1.4386      2.00000
    401       1.4454      2.00000
    402       1.4575      2.00000
    403       1.4645      2.00000
    404       1.4704      2.00000
    405       1.4800      2.00000
    406       1.4986      2.00000
    407       1.5046      2.00000
    408       1.5394      2.00000
    409       1.5534      2.00000
    410       1.5582      2.00000
    411       1.5775      2.00000
    412       1.5833      2.00000
    413       1.6008      2.00000
    414       1.6099      2.00000
    415       1.6499      2.00000
    416       1.6510      2.00000
    417       1.6638      2.00000
    418       1.6888      2.00000
    419       1.7151      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7845      2.00000
    423       1.8067      2.00000
    424       1.8127      2.00000
    425       1.8344      2.00000
    426       1.8793      2.00000
    427       1.9106      2.00000
    428       1.9157      2.00000
    429       1.9242      2.00000
    430       1.9910      2.00000
    431       1.9924      2.00000
    432       2.0122      2.00000
    433       6.8208      0.00000
    434       7.6208      0.00000
    435       7.7386      0.00000
    436       8.0477      0.00000
    437       8.1415      0.00000
    438       8.1852      0.00000
    439       8.2198      0.00000
    440       8.4039      0.00000
    441       8.4583      0.00000
    442       8.5037      0.00000
    443       8.5295      0.00000
    444       8.5555      0.00000
    445       8.5675      0.00000
    446       8.5734      0.00000
    447       8.6093      0.00000
    448       8.6676      0.00000
    449       8.6794      0.00000
    450       8.7120      0.00000
    451       8.7123      0.00000
    452       8.7472      0.00000
    453       8.7661      0.00000
    454       8.7752      0.00000
    455       8.8408      0.00000
    456       8.8451      0.00000
    457       8.8559      0.00000
    458       8.8656      0.00000
    459       8.9030      0.00000
    460       8.9324      0.00000
    461       8.9391      0.00000
    462       8.9537      0.00000
    463       8.9582      0.00000
    464       8.9801      0.00000
    465       8.9844      0.00000
    466       8.9990      0.00000
    467       9.0422      0.00000
    468       9.0721      0.00000
    469       9.1145      0.00000
    470       9.1241      0.00000
    471       9.1423      0.00000
    472       9.1711      0.00000
    473       9.1815      0.00000
    474       9.2052      0.00000
    475       9.2203      0.00000
    476       9.2348      0.00000
    477       9.2661      0.00000
    478       9.2755      0.00000
    479       9.2885      0.00000
    480       9.3071      0.00000
    481       9.3147      0.00000
    482       9.3200      0.00000
    483       9.3339      0.00000
    484       9.3484      0.00000
    485       9.3672      0.00000
    486       9.3867      0.00000
    487       9.4018      0.00000
    488       9.4272      0.00000
    489       9.4443      0.00000
    490       9.4532      0.00000
    491       9.4637      0.00000
    492       9.4778      0.00000
    493       9.4930      0.00000
    494       9.4993      0.00000
    495       9.5129      0.00000
    496       9.5245      0.00000
    497       9.5360      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5917      0.00000
    501       9.6011      0.00000
    502       9.6247      0.00000
    503       9.6286      0.00000
    504       9.6500      0.00000
    505       9.6626      0.00000
    506       9.6779      0.00000
    507       9.6804      0.00000
    508       9.6945      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7350      0.00000
    512       9.7490      0.00000
    513       9.7633      0.00000
    514       9.7817      0.00000
    515       9.8016      0.00000
    516       9.8087      0.00000
    517       9.8145      0.00000
    518       9.8381      0.00000
    519       9.8581      0.00000
    520       9.8625      0.00000
    521       9.8761      0.00000
    522       9.8903      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2889      2.00000
      3     -36.2211      2.00000
      4     -36.1717      2.00000
      5     -36.1537      2.00000
      6     -36.1378      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8952      2.00000
     10     -35.8820      2.00000
     11     -35.8589      2.00000
     12     -35.8183      2.00000
     13     -35.7735      2.00000
     14     -35.7549      2.00000
     15     -35.7476      2.00000
     16     -35.7302      2.00000
     17     -35.7283      2.00000
     18     -35.7161      2.00000
     19     -35.6920      2.00000
     20     -35.6819      2.00000
     21     -35.6597      2.00000
     22     -35.5380      2.00000
     23     -35.5353      2.00000
     24     -35.5284      2.00000
     25     -35.5176      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4320      2.00000
     29     -35.4295      2.00000
     30     -35.4223      2.00000
     31     -18.8285      2.00000
     32     -18.6939      2.00000
     33     -18.5556      2.00000
     34     -18.3725      2.00000
     35     -18.3678      2.00000
     36     -18.3264      2.00000
     37     -18.3165      2.00000
     38     -18.2520      2.00000
     39     -18.2416      2.00000
     40     -18.1954      2.00000
     41     -18.1111      2.00000
     42     -18.1031      2.00000
     43     -18.0472      2.00000
     44     -18.0327      2.00000
     45     -18.0087      2.00000
     46     -17.9927      2.00000
     47     -17.9792      2.00000
     48     -17.9098      2.00000
     49     -17.8514      2.00000
     50     -17.6755      2.00000
     51     -17.6462      2.00000
     52     -17.5405      2.00000
     53     -17.5267      2.00000
     54     -17.5080      2.00000
     55     -17.4787      2.00000
     56     -17.4534      2.00000
     57     -17.3911      2.00000
     58     -17.3758      2.00000
     59     -17.3403      2.00000
     60     -17.3303      2.00000
     61     -17.3177      2.00000
     62     -17.3065      2.00000
     63     -17.2880      2.00000
     64     -17.2338      2.00000
     65     -17.2158      2.00000
     66     -17.2069      2.00000
     67     -17.2019      2.00000
     68     -17.1880      2.00000
     69     -17.1793      2.00000
     70     -17.1651      2.00000
     71     -17.1562      2.00000
     72     -17.1454      2.00000
     73     -17.1223      2.00000
     74     -17.1119      2.00000
     75     -17.0811      2.00000
     76     -17.0699      2.00000
     77     -17.0629      2.00000
     78     -17.0408      2.00000
     79     -17.0370      2.00000
     80     -17.0227      2.00000
     81     -17.0174      2.00000
     82     -17.0094      2.00000
     83     -16.9966      2.00000
     84     -16.9898      2.00000
     85     -16.9806      2.00000
     86     -16.9654      2.00000
     87     -16.9621      2.00000
     88     -16.9555      2.00000
     89     -16.9436      2.00000
     90     -16.9278      2.00000
     91     -16.9190      2.00000
     92     -16.9143      2.00000
     93     -16.8977      2.00000
     94     -16.8935      2.00000
     95     -16.8829      2.00000
     96     -16.8605      2.00000
     97     -16.8543      2.00000
     98     -16.8473      2.00000
     99     -16.8409      2.00000
    100     -16.8231      2.00000
    101     -16.8189      2.00000
    102     -16.8076      2.00000
    103     -16.8066      2.00000
    104     -16.7914      2.00000
    105     -16.7824      2.00000
    106     -16.7720      2.00000
    107     -16.7593      2.00000
    108     -16.7575      2.00000
    109     -16.7458      2.00000
    110     -16.7413      2.00000
    111     -16.7289      2.00000
    112     -16.7115      2.00000
    113     -16.7062      2.00000
    114     -16.7021      2.00000
    115     -16.6908      2.00000
    116     -16.6894      2.00000
    117     -16.6723      2.00000
    118     -16.6686      2.00000
    119     -16.6482      2.00000
    120     -16.6321      2.00000
    121     -16.6246      2.00000
    122     -16.6190      2.00000
    123     -16.5979      2.00000
    124     -16.5879      2.00000
    125     -16.5795      2.00000
    126     -16.5713      2.00000
    127     -16.5665      2.00000
    128     -16.5529      2.00000
    129     -16.5464      2.00000
    130     -16.5364      2.00000
    131     -16.5279      2.00000
    132     -16.4802      2.00000
    133     -16.4649      2.00000
    134     -16.4342      2.00000
    135     -16.4258      2.00000
    136     -16.4016      2.00000
    137     -16.3940      2.00000
    138     -16.3618      2.00000
    139     -16.3341      2.00000
    140     -15.8685      2.00000
    141     -15.7676      2.00000
    142     -15.7482      2.00000
    143     -15.6681      2.00000
    144     -15.5792      2.00000
    145     -15.5515      2.00000
    146     -15.5243      2.00000
    147     -15.4966      2.00000
    148     -15.4564      2.00000
    149     -15.4055      2.00000
    150     -15.3891      2.00000
    151     -15.3770      2.00000
    152     -15.3663      2.00000
    153     -15.3602      2.00000
    154     -15.3414      2.00000
    155     -15.3012      2.00000
    156     -15.2885      2.00000
    157     -15.2768      2.00000
    158     -15.2452      2.00000
    159     -15.2139      2.00000
    160     -15.2065      2.00000
    161     -15.2009      2.00000
    162     -15.1962      2.00000
    163     -15.1895      2.00000
    164     -15.1790      2.00000
    165     -15.1723      2.00000
    166     -15.1668      2.00000
    167     -15.1479      2.00000
    168     -15.1378      2.00000
    169     -15.1082      2.00000
    170     -15.0936      2.00000
    171     -15.0758      2.00000
    172     -15.0675      2.00000
    173     -15.0484      2.00000
    174     -15.0395      2.00000
    175     -15.0305      2.00000
    176     -15.0072      2.00000
    177     -14.9945      2.00000
    178     -14.9851      2.00000
    179     -14.9761      2.00000
    180     -14.9546      2.00000
    181     -14.9342      2.00000
    182     -14.9216      2.00000
    183     -14.9102      2.00000
    184     -14.8941      2.00000
    185     -14.8808      2.00000
    186     -14.8662      2.00000
    187     -14.8548      2.00000
    188     -14.8450      2.00000
    189     -14.8244      2.00000
    190     -14.8182      2.00000
    191     -14.7906      2.00000
    192     -14.7664      2.00000
    193     -14.7537      2.00000
    194     -14.7351      2.00000
    195     -14.7218      2.00000
    196     -14.5549      2.00000
    197     -14.5297      2.00000
    198     -14.4526      2.00000
    199      -6.5073      2.00000
    200      -5.4254      2.00000
    201      -5.3369      2.00000
    202      -5.2469      2.00000
    203      -5.0854      2.00000
    204      -5.0775      2.00000
    205      -4.9949      2.00000
    206      -4.9773      2.00000
    207      -4.9514      2.00000
    208      -4.9296      2.00000
    209      -4.8827      2.00000
    210      -4.8026      2.00000
    211      -4.7880      2.00000
    212      -4.7448      2.00000
    213      -4.6979      2.00000
    214      -4.6773      2.00000
    215      -4.6645      2.00000
    216      -4.6014      2.00000
    217      -4.5335      2.00000
    218      -3.7251      2.00000
    219      -3.4762      2.00000
    220      -3.3795      2.00000
    221      -3.2588      2.00000
    222      -3.2072      2.00000
    223      -3.1525      2.00000
    224      -3.1337      2.00000
    225      -3.1079      2.00000
    226      -3.0920      2.00000
    227      -3.0595      2.00000
    228      -3.0142      2.00000
    229      -3.0011      2.00000
    230      -2.9586      2.00000
    231      -2.9579      2.00000
    232      -2.9457      2.00000
    233      -2.9353      2.00000
    234      -2.9013      2.00000
    235      -2.8542      2.00000
    236      -2.8346      2.00000
    237      -2.7937      2.00000
    238      -2.7720      2.00000
    239      -2.7685      2.00000
    240      -2.7378      2.00000
    241      -2.7284      2.00000
    242      -2.7206      2.00000
    243      -2.7057      2.00000
    244      -2.6971      2.00000
    245      -2.6902      2.00000
    246      -2.6694      2.00000
    247      -2.6458      2.00000
    248      -2.6333      2.00000
    249      -2.6210      2.00000
    250      -2.5908      2.00000
    251      -2.5829      2.00000
    252      -2.5793      2.00000
    253      -2.5652      2.00000
    254      -2.5314      2.00000
    255      -2.5109      2.00000
    256      -2.4878      2.00000
    257      -2.4800      2.00000
    258      -2.4427      2.00000
    259      -2.4159      2.00000
    260      -2.3919      2.00000
    261      -2.3869      2.00000
    262      -2.3724      2.00000
    263      -2.3426      2.00000
    264      -2.3330      2.00000
    265      -2.2909      2.00000
    266      -2.2816      2.00000
    267      -2.2519      2.00000
    268      -2.2169      2.00000
    269      -2.2002      2.00000
    270      -2.1882      2.00000
    271      -2.1745      2.00000
    272      -2.1471      2.00000
    273      -2.1195      2.00000
    274      -2.0800      2.00000
    275      -2.0220      2.00000
    276      -1.9377      2.00000
    277      -1.6216      2.00000
    278      -1.4967      2.00000
    279      -1.2227      2.00000
    280      -1.1464      2.00000
    281      -1.0900      2.00000
    282      -1.0403      2.00000
    283      -1.0057      2.00000
    284      -0.9911      2.00000
    285      -0.9600      2.00000
    286      -0.8688      2.00000
    287      -0.8514      2.00000
    288      -0.8399      2.00000
    289      -0.8088      2.00000
    290      -0.7826      2.00000
    291      -0.7708      2.00000
    292      -0.7424      2.00000
    293      -0.7333      2.00000
    294      -0.7201      2.00000
    295      -0.6923      2.00000
    296      -0.6828      2.00000
    297      -0.6749      2.00000
    298      -0.6391      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5862      2.00000
    302      -0.5580      2.00000
    303      -0.5514      2.00000
    304      -0.5457      2.00000
    305      -0.5311      2.00000
    306      -0.4903      2.00000
    307      -0.4631      2.00000
    308      -0.4591      2.00000
    309      -0.4454      2.00000
    310      -0.4259      2.00000
    311      -0.4047      2.00000
    312      -0.3792      2.00000
    313      -0.3683      2.00000
    314      -0.3644      2.00000
    315      -0.3452      2.00000
    316      -0.3342      2.00000
    317      -0.3059      2.00000
    318      -0.3018      2.00000
    319      -0.2894      2.00000
    320      -0.2827      2.00000
    321      -0.2616      2.00000
    322      -0.2348      2.00000
    323      -0.2306      2.00000
    324      -0.2240      2.00000
    325      -0.2178      2.00000
    326      -0.1945      2.00000
    327      -0.1804      2.00000
    328      -0.1648      2.00000
    329      -0.1570      2.00000
    330      -0.1340      2.00000
    331      -0.1183      2.00000
    332      -0.1178      2.00000
    333      -0.0850      2.00000
    334      -0.0746      2.00000
    335      -0.0521      2.00000
    336      -0.0239      2.00000
    337       0.0018      2.00000
    338       0.0102      2.00000
    339       0.0304      2.00000
    340       0.0424      2.00000
    341       0.0622      2.00000
    342       0.0767      2.00000
    343       0.0863      2.00000
    344       0.1208      2.00000
    345       0.1511      2.00000
    346       0.1756      2.00000
    347       0.2053      2.00000
    348       0.2143      2.00000
    349       0.2280      2.00000
    350       0.2344      2.00000
    351       0.2591      2.00000
    352       0.2794      2.00000
    353       0.3043      2.00000
    354       0.3313      2.00000
    355       0.3461      2.00000
    356       0.3792      2.00000
    357       0.4112      2.00000
    358       0.4225      2.00000
    359       0.4620      2.00000
    360       0.4756      2.00000
    361       0.4896      2.00000
    362       0.5318      2.00000
    363       0.5478      2.00000
    364       0.5587      2.00000
    365       0.6532      2.00000
    366       0.6731      2.00000
    367       0.6825      2.00000
    368       0.7037      2.00000
    369       0.7212      2.00000
    370       0.7523      2.00000
    371       0.8299      2.00000
    372       0.8583      2.00000
    373       0.9078      2.00000
    374       0.9217      2.00000
    375       0.9741      2.00000
    376       1.0074      2.00000
    377       1.0151      2.00000
    378       1.0463      2.00000
    379       1.0551      2.00000
    380       1.0905      2.00000
    381       1.1053      2.00000
    382       1.1160      2.00000
    383       1.1589      2.00000
    384       1.1645      2.00000
    385       1.1919      2.00000
    386       1.2000      2.00000
    387       1.2206      2.00000
    388       1.2377      2.00000
    389       1.2526      2.00000
    390       1.2652      2.00000
    391       1.2730      2.00000
    392       1.2866      2.00000
    393       1.2896      2.00000
    394       1.3206      2.00000
    395       1.3377      2.00000
    396       1.3478      2.00000
    397       1.3681      2.00000
    398       1.3771      2.00000
    399       1.3996      2.00000
    400       1.4019      2.00000
    401       1.4157      2.00000
    402       1.4329      2.00000
    403       1.4441      2.00000
    404       1.4713      2.00000
    405       1.4721      2.00000
    406       1.4827      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5142      2.00000
    410       1.5447      2.00000
    411       1.5521      2.00000
    412       1.5702      2.00000
    413       1.6003      2.00000
    414       1.6125      2.00000
    415       1.6147      2.00000
    416       1.6267      2.00000
    417       1.6490      2.00000
    418       1.6522      2.00000
    419       1.6956      2.00000
    420       1.6988      2.00000
    421       1.7151      2.00000
    422       1.7464      2.00000
    423       1.7668      2.00000
    424       1.7867      2.00000
    425       1.8004      2.00000
    426       1.8226      2.00000
    427       1.8320      2.00000
    428       1.8782      2.00000
    429       1.9338      2.00000
    430       1.9684      2.00000
    431       1.9917      2.00000
    432       2.0463      2.00000
    433       7.2447      0.00000
    434       7.9428      0.00000
    435       8.0061      0.00000
    436       8.0738      0.00000
    437       8.0807      0.00000
    438       8.1599      0.00000
    439       8.2333      0.00000
    440       8.3526      0.00000
    441       8.4035      0.00000
    442       8.4400      0.00000
    443       8.4726      0.00000
    444       8.5161      0.00000
    445       8.5717      0.00000
    446       8.5959      0.00000
    447       8.6139      0.00000
    448       8.6282      0.00000
    449       8.6616      0.00000
    450       8.6714      0.00000
    451       8.7157      0.00000
    452       8.7436      0.00000
    453       8.7696      0.00000
    454       8.7994      0.00000
    455       8.8189      0.00000
    456       8.8274      0.00000
    457       8.8636      0.00000
    458       8.8869      0.00000
    459       8.9086      0.00000
    460       8.9110      0.00000
    461       8.9507      0.00000
    462       8.9835      0.00000
    463       8.9981      0.00000
    464       9.0046      0.00000
    465       9.0303      0.00000
    466       9.0446      0.00000
    467       9.0737      0.00000
    468       9.0913      0.00000
    469       9.1071      0.00000
    470       9.1235      0.00000
    471       9.1475      0.00000
    472       9.1630      0.00000
    473       9.1798      0.00000
    474       9.2040      0.00000
    475       9.2167      0.00000
    476       9.2288      0.00000
    477       9.2353      0.00000
    478       9.2576      0.00000
    479       9.2612      0.00000
    480       9.2713      0.00000
    481       9.3017      0.00000
    482       9.3149      0.00000
    483       9.3301      0.00000
    484       9.3387      0.00000
    485       9.3638      0.00000
    486       9.3747      0.00000
    487       9.3964      0.00000
    488       9.4035      0.00000
    489       9.4138      0.00000
    490       9.4193      0.00000
    491       9.4376      0.00000
    492       9.4426      0.00000
    493       9.4639      0.00000
    494       9.4759      0.00000
    495       9.5003      0.00000
    496       9.5113      0.00000
    497       9.5279      0.00000
    498       9.5376      0.00000
    499       9.5515      0.00000
    500       9.5685      0.00000
    501       9.5763      0.00000
    502       9.6003      0.00000
    503       9.6067      0.00000
    504       9.6161      0.00000
    505       9.6236      0.00000
    506       9.6371      0.00000
    507       9.6434      0.00000
    508       9.6604      0.00000
    509       9.6770      0.00000
    510       9.6864      0.00000
    511       9.7043      0.00000
    512       9.7109      0.00000
    513       9.7127      0.00000
    514       9.7345      0.00000
    515       9.7680      0.00000
    516       9.7847      0.00000
    517       9.8067      0.00000
    518       9.8194      0.00000
    519       9.8402      0.00000
    520       9.8524      0.00000
    521       9.8549      0.00000
    522       9.8833      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2889      2.00000
      3     -36.2211      2.00000
      4     -36.1717      2.00000
      5     -36.1537      2.00000
      6     -36.1378      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8952      2.00000
     10     -35.8820      2.00000
     11     -35.8589      2.00000
     12     -35.8183      2.00000
     13     -35.7735      2.00000
     14     -35.7549      2.00000
     15     -35.7476      2.00000
     16     -35.7302      2.00000
     17     -35.7283      2.00000
     18     -35.7161      2.00000
     19     -35.6920      2.00000
     20     -35.6819      2.00000
     21     -35.6597      2.00000
     22     -35.5380      2.00000
     23     -35.5353      2.00000
     24     -35.5284      2.00000
     25     -35.5176      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4320      2.00000
     29     -35.4295      2.00000
     30     -35.4223      2.00000
     31     -18.8355      2.00000
     32     -18.6509      2.00000
     33     -18.5985      2.00000
     34     -18.3748      2.00000
     35     -18.3627      2.00000
     36     -18.3273      2.00000
     37     -18.3089      2.00000
     38     -18.2622      2.00000
     39     -18.2263      2.00000
     40     -18.2078      2.00000
     41     -18.1162      2.00000
     42     -18.1022      2.00000
     43     -18.0397      2.00000
     44     -18.0275      2.00000
     45     -18.0151      2.00000
     46     -17.9924      2.00000
     47     -17.9828      2.00000
     48     -17.9151      2.00000
     49     -17.8487      2.00000
     50     -17.6557      2.00000
     51     -17.6286      2.00000
     52     -17.5736      2.00000
     53     -17.5259      2.00000
     54     -17.4875      2.00000
     55     -17.4677      2.00000
     56     -17.4357      2.00000
     57     -17.4231      2.00000
     58     -17.3938      2.00000
     59     -17.3594      2.00000
     60     -17.3335      2.00000
     61     -17.3157      2.00000
     62     -17.3004      2.00000
     63     -17.2686      2.00000
     64     -17.2238      2.00000
     65     -17.2209      2.00000
     66     -17.2131      2.00000
     67     -17.2099      2.00000
     68     -17.1934      2.00000
     69     -17.1838      2.00000
     70     -17.1694      2.00000
     71     -17.1640      2.00000
     72     -17.1319      2.00000
     73     -17.1200      2.00000
     74     -17.1021      2.00000
     75     -17.0792      2.00000
     76     -17.0683      2.00000
     77     -17.0557      2.00000
     78     -17.0438      2.00000
     79     -17.0352      2.00000
     80     -17.0259      2.00000
     81     -17.0131      2.00000
     82     -17.0085      2.00000
     83     -16.9999      2.00000
     84     -16.9872      2.00000
     85     -16.9748      2.00000
     86     -16.9683      2.00000
     87     -16.9651      2.00000
     88     -16.9601      2.00000
     89     -16.9517      2.00000
     90     -16.9377      2.00000
     91     -16.9189      2.00000
     92     -16.9117      2.00000
     93     -16.8928      2.00000
     94     -16.8859      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8544      2.00000
     98     -16.8435      2.00000
     99     -16.8421      2.00000
    100     -16.8252      2.00000
    101     -16.8214      2.00000
    102     -16.8127      2.00000
    103     -16.7906      2.00000
    104     -16.7888      2.00000
    105     -16.7850      2.00000
    106     -16.7760      2.00000
    107     -16.7672      2.00000
    108     -16.7542      2.00000
    109     -16.7476      2.00000
    110     -16.7381      2.00000
    111     -16.7341      2.00000
    112     -16.7214      2.00000
    113     -16.7086      2.00000
    114     -16.6962      2.00000
    115     -16.6937      2.00000
    116     -16.6874      2.00000
    117     -16.6791      2.00000
    118     -16.6601      2.00000
    119     -16.6443      2.00000
    120     -16.6350      2.00000
    121     -16.6257      2.00000
    122     -16.6132      2.00000
    123     -16.5932      2.00000
    124     -16.5923      2.00000
    125     -16.5761      2.00000
    126     -16.5677      2.00000
    127     -16.5638      2.00000
    128     -16.5516      2.00000
    129     -16.5455      2.00000
    130     -16.5368      2.00000
    131     -16.5267      2.00000
    132     -16.4884      2.00000
    133     -16.4643      2.00000
    134     -16.4341      2.00000
    135     -16.4289      2.00000
    136     -16.3983      2.00000
    137     -16.3946      2.00000
    138     -16.3610      2.00000
    139     -16.3336      2.00000
    140     -15.8635      2.00000
    141     -15.7596      2.00000
    142     -15.7303      2.00000
    143     -15.6869      2.00000
    144     -15.5948      2.00000
    145     -15.5609      2.00000
    146     -15.5353      2.00000
    147     -15.4972      2.00000
    148     -15.4366      2.00000
    149     -15.4074      2.00000
    150     -15.3923      2.00000
    151     -15.3842      2.00000
    152     -15.3782      2.00000
    153     -15.3469      2.00000
    154     -15.3279      2.00000
    155     -15.3159      2.00000
    156     -15.2874      2.00000
    157     -15.2664      2.00000
    158     -15.2393      2.00000
    159     -15.2206      2.00000
    160     -15.2146      2.00000
    161     -15.1974      2.00000
    162     -15.1953      2.00000
    163     -15.1836      2.00000
    164     -15.1770      2.00000
    165     -15.1737      2.00000
    166     -15.1603      2.00000
    167     -15.1567      2.00000
    168     -15.1355      2.00000
    169     -15.1087      2.00000
    170     -15.0960      2.00000
    171     -15.0757      2.00000
    172     -15.0666      2.00000
    173     -15.0470      2.00000
    174     -15.0391      2.00000
    175     -15.0260      2.00000
    176     -15.0033      2.00000
    177     -14.9971      2.00000
    178     -14.9886      2.00000
    179     -14.9738      2.00000
    180     -14.9578      2.00000
    181     -14.9336      2.00000
    182     -14.9232      2.00000
    183     -14.9095      2.00000
    184     -14.8920      2.00000
    185     -14.8873      2.00000
    186     -14.8654      2.00000
    187     -14.8539      2.00000
    188     -14.8390      2.00000
    189     -14.8275      2.00000
    190     -14.8192      2.00000
    191     -14.7889      2.00000
    192     -14.7635      2.00000
    193     -14.7571      2.00000
    194     -14.7347      2.00000
    195     -14.7227      2.00000
    196     -14.5552      2.00000
    197     -14.5294      2.00000
    198     -14.4527      2.00000
    199      -6.5052      2.00000
    200      -5.4228      2.00000
    201      -5.3092      2.00000
    202      -5.2921      2.00000
    203      -5.0870      2.00000
    204      -5.0737      2.00000
    205      -4.9864      2.00000
    206      -4.9621      2.00000
    207      -4.9562      2.00000
    208      -4.9349      2.00000
    209      -4.8802      2.00000
    210      -4.7987      2.00000
    211      -4.7889      2.00000
    212      -4.7487      2.00000
    213      -4.7027      2.00000
    214      -4.6738      2.00000
    215      -4.6639      2.00000
    216      -4.6022      2.00000
    217      -4.5342      2.00000
    218      -3.6693      2.00000
    219      -3.4874      2.00000
    220      -3.4007      2.00000
    221      -3.2746      2.00000
    222      -3.2483      2.00000
    223      -3.1943      2.00000
    224      -3.1390      2.00000
    225      -3.0891      2.00000
    226      -3.0683      2.00000
    227      -3.0468      2.00000
    228      -3.0060      2.00000
    229      -2.9836      2.00000
    230      -2.9730      2.00000
    231      -2.9639      2.00000
    232      -2.9565      2.00000
    233      -2.9176      2.00000
    234      -2.9070      2.00000
    235      -2.8601      2.00000
    236      -2.8252      2.00000
    237      -2.7997      2.00000
    238      -2.7910      2.00000
    239      -2.7664      2.00000
    240      -2.7354      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7108      2.00000
    244      -2.6991      2.00000
    245      -2.6901      2.00000
    246      -2.6843      2.00000
    247      -2.6488      2.00000
    248      -2.6237      2.00000
    249      -2.6171      2.00000
    250      -2.5874      2.00000
    251      -2.5752      2.00000
    252      -2.5666      2.00000
    253      -2.5531      2.00000
    254      -2.5364      2.00000
    255      -2.5105      2.00000
    256      -2.4926      2.00000
    257      -2.4746      2.00000
    258      -2.4434      2.00000
    259      -2.4168      2.00000
    260      -2.3871      2.00000
    261      -2.3835      2.00000
    262      -2.3712      2.00000
    263      -2.3412      2.00000
    264      -2.3275      2.00000
    265      -2.3066      2.00000
    266      -2.2816      2.00000
    267      -2.2489      2.00000
    268      -2.2166      2.00000
    269      -2.1976      2.00000
    270      -2.1828      2.00000
    271      -2.1749      2.00000
    272      -2.1427      2.00000
    273      -2.1214      2.00000
    274      -2.0827      2.00000
    275      -2.0192      2.00000
    276      -1.9394      2.00000
    277      -1.6215      2.00000
    278      -1.4537      2.00000
    279      -1.2247      2.00000
    280      -1.1653      2.00000
    281      -1.0978      2.00000
    282      -1.0691      2.00000
    283      -0.9972      2.00000
    284      -0.9889      2.00000
    285      -0.9577      2.00000
    286      -0.8755      2.00000
    287      -0.8530      2.00000
    288      -0.8428      2.00000
    289      -0.8016      2.00000
    290      -0.7895      2.00000
    291      -0.7680      2.00000
    292      -0.7442      2.00000
    293      -0.7381      2.00000
    294      -0.7250      2.00000
    295      -0.6893      2.00000
    296      -0.6737      2.00000
    297      -0.6577      2.00000
    298      -0.6435      2.00000
    299      -0.6314      2.00000
    300      -0.6212      2.00000
    301      -0.5988      2.00000
    302      -0.5609      2.00000
    303      -0.5485      2.00000
    304      -0.5439      2.00000
    305      -0.5368      2.00000
    306      -0.4925      2.00000
    307      -0.4774      2.00000
    308      -0.4515      2.00000
    309      -0.4490      2.00000
    310      -0.4217      2.00000
    311      -0.3902      2.00000
    312      -0.3864      2.00000
    313      -0.3801      2.00000
    314      -0.3622      2.00000
    315      -0.3389      2.00000
    316      -0.3222      2.00000
    317      -0.3067      2.00000
    318      -0.3003      2.00000
    319      -0.2840      2.00000
    320      -0.2775      2.00000
    321      -0.2674      2.00000
    322      -0.2420      2.00000
    323      -0.2350      2.00000
    324      -0.2252      2.00000
    325      -0.2121      2.00000
    326      -0.2047      2.00000
    327      -0.1797      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1401      2.00000
    331      -0.1166      2.00000
    332      -0.1146      2.00000
    333      -0.0830      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0154      2.00000
    337      -0.0054      2.00000
    338       0.0141      2.00000
    339       0.0208      2.00000
    340       0.0495      2.00000
    341       0.0649      2.00000
    342       0.0732      2.00000
    343       0.0773      2.00000
    344       0.1374      2.00000
    345       0.1552      2.00000
    346       0.1619      2.00000
    347       0.2030      2.00000
    348       0.2082      2.00000
    349       0.2296      2.00000
    350       0.2439      2.00000
    351       0.2543      2.00000
    352       0.2784      2.00000
    353       0.3065      2.00000
    354       0.3356      2.00000
    355       0.3415      2.00000
    356       0.3851      2.00000
    357       0.4059      2.00000
    358       0.4311      2.00000
    359       0.4496      2.00000
    360       0.4810      2.00000
    361       0.4921      2.00000
    362       0.5188      2.00000
    363       0.5514      2.00000
    364       0.5607      2.00000
    365       0.6519      2.00000
    366       0.6817      2.00000
    367       0.6982      2.00000
    368       0.7100      2.00000
    369       0.7253      2.00000
    370       0.7513      2.00000
    371       0.8330      2.00000
    372       0.8599      2.00000
    373       0.9083      2.00000
    374       0.9495      2.00000
    375       0.9544      2.00000
    376       1.0017      2.00000
    377       1.0070      2.00000
    378       1.0405      2.00000
    379       1.0578      2.00000
    380       1.0915      2.00000
    381       1.1040      2.00000
    382       1.1283      2.00000
    383       1.1434      2.00000
    384       1.1507      2.00000
    385       1.1785      2.00000
    386       1.2147      2.00000
    387       1.2201      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2600      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3267      2.00000
    395       1.3346      2.00000
    396       1.3467      2.00000
    397       1.3745      2.00000
    398       1.3796      2.00000
    399       1.3877      2.00000
    400       1.4125      2.00000
    401       1.4171      2.00000
    402       1.4329      2.00000
    403       1.4443      2.00000
    404       1.4542      2.00000
    405       1.4691      2.00000
    406       1.4843      2.00000
    407       1.4945      2.00000
    408       1.5079      2.00000
    409       1.5208      2.00000
    410       1.5347      2.00000
    411       1.5562      2.00000
    412       1.5807      2.00000
    413       1.5915      2.00000
    414       1.6103      2.00000
    415       1.6217      2.00000
    416       1.6273      2.00000
    417       1.6461      2.00000
    418       1.6651      2.00000
    419       1.6872      2.00000
    420       1.7058      2.00000
    421       1.7225      2.00000
    422       1.7475      2.00000
    423       1.7622      2.00000
    424       1.7880      2.00000
    425       1.8043      2.00000
    426       1.8222      2.00000
    427       1.8327      2.00000
    428       1.8777      2.00000
    429       1.9330      2.00000
    430       1.9689      2.00000
    431       1.9903      2.00000
    432       2.0453      2.00000
    433       7.2519      0.00000
    434       7.8713      0.00000
    435       8.0149      0.00000
    436       8.0970      0.00000
    437       8.1021      0.00000
    438       8.1407      0.00000
    439       8.2877      0.00000
    440       8.3783      0.00000
    441       8.3853      0.00000
    442       8.4407      0.00000
    443       8.4654      0.00000
    444       8.5051      0.00000
    445       8.5339      0.00000
    446       8.5804      0.00000
    447       8.6310      0.00000
    448       8.6463      0.00000
    449       8.6785      0.00000
    450       8.7102      0.00000
    451       8.7442      0.00000
    452       8.7476      0.00000
    453       8.7566      0.00000
    454       8.7804      0.00000
    455       8.8208      0.00000
    456       8.8417      0.00000
    457       8.8733      0.00000
    458       8.8913      0.00000
    459       8.9148      0.00000
    460       8.9226      0.00000
    461       8.9392      0.00000
    462       8.9462      0.00000
    463       8.9893      0.00000
    464       9.0083      0.00000
    465       9.0362      0.00000
    466       9.0375      0.00000
    467       9.0617      0.00000
    468       9.0832      0.00000
    469       9.1053      0.00000
    470       9.1230      0.00000
    471       9.1383      0.00000
    472       9.1455      0.00000
    473       9.1661      0.00000
    474       9.1796      0.00000
    475       9.1953      0.00000
    476       9.2185      0.00000
    477       9.2281      0.00000
    478       9.2497      0.00000
    479       9.2732      0.00000
    480       9.2878      0.00000
    481       9.2981      0.00000
    482       9.3071      0.00000
    483       9.3278      0.00000
    484       9.3424      0.00000
    485       9.3612      0.00000
    486       9.3642      0.00000
    487       9.3806      0.00000
    488       9.3834      0.00000
    489       9.4041      0.00000
    490       9.4221      0.00000
    491       9.4387      0.00000
    492       9.4468      0.00000
    493       9.4624      0.00000
    494       9.4949      0.00000
    495       9.5054      0.00000
    496       9.5201      0.00000
    497       9.5283      0.00000
    498       9.5543      0.00000
    499       9.5558      0.00000
    500       9.5616      0.00000
    501       9.5769      0.00000
    502       9.5915      0.00000
    503       9.5968      0.00000
    504       9.6123      0.00000
    505       9.6269      0.00000
    506       9.6340      0.00000
    507       9.6404      0.00000
    508       9.6523      0.00000
    509       9.6714      0.00000
    510       9.6926      0.00000
    511       9.6955      0.00000
    512       9.7171      0.00000
    513       9.7235      0.00000
    514       9.7420      0.00000
    515       9.7574      0.00000
    516       9.7722      0.00000
    517       9.8140      0.00000
    518       9.8266      0.00000
    519       9.8452      0.00000
    520       9.8590      0.00000
    521       9.8608      0.00000
    522       9.8851      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2889      2.00000
      3     -36.2211      2.00000
      4     -36.1717      2.00000
      5     -36.1537      2.00000
      6     -36.1378      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8952      2.00000
     10     -35.8820      2.00000
     11     -35.8589      2.00000
     12     -35.8183      2.00000
     13     -35.7735      2.00000
     14     -35.7549      2.00000
     15     -35.7476      2.00000
     16     -35.7302      2.00000
     17     -35.7283      2.00000
     18     -35.7161      2.00000
     19     -35.6920      2.00000
     20     -35.6819      2.00000
     21     -35.6597      2.00000
     22     -35.5380      2.00000
     23     -35.5353      2.00000
     24     -35.5284      2.00000
     25     -35.5176      2.00000
     26     -35.4980      2.00000
     27     -35.4960      2.00000
     28     -35.4320      2.00000
     29     -35.4295      2.00000
     30     -35.4223      2.00000
     31     -18.8128      2.00000
     32     -18.6556      2.00000
     33     -18.6140      2.00000
     34     -18.3796      2.00000
     35     -18.3713      2.00000
     36     -18.3348      2.00000
     37     -18.2940      2.00000
     38     -18.2699      2.00000
     39     -18.2379      2.00000
     40     -18.2060      2.00000
     41     -18.1135      2.00000
     42     -18.0998      2.00000
     43     -18.0389      2.00000
     44     -18.0369      2.00000
     45     -18.0169      2.00000
     46     -17.9970      2.00000
     47     -17.9772      2.00000
     48     -17.9075      2.00000
     49     -17.8502      2.00000
     50     -17.6725      2.00000
     51     -17.5783      2.00000
     52     -17.5547      2.00000
     53     -17.5284      2.00000
     54     -17.5198      2.00000
     55     -17.4829      2.00000
     56     -17.4126      2.00000
     57     -17.3981      2.00000
     58     -17.3768      2.00000
     59     -17.3522      2.00000
     60     -17.3355      2.00000
     61     -17.3205      2.00000
     62     -17.3140      2.00000
     63     -17.2884      2.00000
     64     -17.2381      2.00000
     65     -17.2149      2.00000
     66     -17.2135      2.00000
     67     -17.2070      2.00000
     68     -17.1910      2.00000
     69     -17.1759      2.00000
     70     -17.1746      2.00000
     71     -17.1615      2.00000
     72     -17.1378      2.00000
     73     -17.1263      2.00000
     74     -17.1117      2.00000
     75     -17.0858      2.00000
     76     -17.0734      2.00000
     77     -17.0634      2.00000
     78     -17.0413      2.00000
     79     -17.0347      2.00000
     80     -17.0213      2.00000
     81     -17.0137      2.00000
     82     -17.0088      2.00000
     83     -16.9978      2.00000
     84     -16.9831      2.00000
     85     -16.9713      2.00000
     86     -16.9647      2.00000
     87     -16.9543      2.00000
     88     -16.9535      2.00000
     89     -16.9472      2.00000
     90     -16.9298      2.00000
     91     -16.9234      2.00000
     92     -16.9158      2.00000
     93     -16.9021      2.00000
     94     -16.8945      2.00000
     95     -16.8847      2.00000
     96     -16.8649      2.00000
     97     -16.8605      2.00000
     98     -16.8482      2.00000
     99     -16.8351      2.00000
    100     -16.8281      2.00000
    101     -16.8213      2.00000
    102     -16.8037      2.00000
    103     -16.7920      2.00000
    104     -16.7855      2.00000
    105     -16.7782      2.00000
    106     -16.7750      2.00000
    107     -16.7680      2.00000
    108     -16.7630      2.00000
    109     -16.7418      2.00000
    110     -16.7338      2.00000
    111     -16.7275      2.00000
    112     -16.7178      2.00000
    113     -16.7075      2.00000
    114     -16.6976      2.00000
    115     -16.6973      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6701      2.00000
    119     -16.6485      2.00000
    120     -16.6392      2.00000
    121     -16.6226      2.00000
    122     -16.6139      2.00000
    123     -16.5954      2.00000
    124     -16.5905      2.00000
    125     -16.5830      2.00000
    126     -16.5691      2.00000
    127     -16.5639      2.00000
    128     -16.5495      2.00000
    129     -16.5429      2.00000
    130     -16.5393      2.00000
    131     -16.5302      2.00000
    132     -16.4826      2.00000
    133     -16.4657      2.00000
    134     -16.4304      2.00000
    135     -16.4280      2.00000
    136     -16.3980      2.00000
    137     -16.3974      2.00000
    138     -16.3623      2.00000
    139     -16.3329      2.00000
    140     -15.8848      2.00000
    141     -15.7423      2.00000
    142     -15.7268      2.00000
    143     -15.6788      2.00000
    144     -15.5912      2.00000
    145     -15.5616      2.00000
    146     -15.5461      2.00000
    147     -15.4771      2.00000
    148     -15.4548      2.00000
    149     -15.4108      2.00000
    150     -15.4084      2.00000
    151     -15.3687      2.00000
    152     -15.3580      2.00000
    153     -15.3434      2.00000
    154     -15.3338      2.00000
    155     -15.3232      2.00000
    156     -15.2898      2.00000
    157     -15.2740      2.00000
    158     -15.2407      2.00000
    159     -15.2176      2.00000
    160     -15.2072      2.00000
    161     -15.2033      2.00000
    162     -15.1959      2.00000
    163     -15.1892      2.00000
    164     -15.1740      2.00000
    165     -15.1701      2.00000
    166     -15.1653      2.00000
    167     -15.1598      2.00000
    168     -15.1308      2.00000
    169     -15.1093      2.00000
    170     -15.0924      2.00000
    171     -15.0816      2.00000
    172     -15.0678      2.00000
    173     -15.0460      2.00000
    174     -15.0418      2.00000
    175     -15.0239      2.00000
    176     -15.0067      2.00000
    177     -14.9952      2.00000
    178     -14.9821      2.00000
    179     -14.9768      2.00000
    180     -14.9576      2.00000
    181     -14.9338      2.00000
    182     -14.9207      2.00000
    183     -14.9131      2.00000
    184     -14.8890      2.00000
    185     -14.8861      2.00000
    186     -14.8631      2.00000
    187     -14.8557      2.00000
    188     -14.8448      2.00000
    189     -14.8236      2.00000
    190     -14.8186      2.00000
    191     -14.7905      2.00000
    192     -14.7662      2.00000
    193     -14.7549      2.00000
    194     -14.7351      2.00000
    195     -14.7236      2.00000
    196     -14.5545      2.00000
    197     -14.5289      2.00000
    198     -14.4531      2.00000
    199      -6.5002      2.00000
    200      -5.4320      2.00000
    201      -5.3424      2.00000
    202      -5.2441      2.00000
    203      -5.0808      2.00000
    204      -5.0783      2.00000
    205      -4.9862      2.00000
    206      -4.9705      2.00000
    207      -4.9645      2.00000
    208      -4.9328      2.00000
    209      -4.8772      2.00000
    210      -4.7979      2.00000
    211      -4.7914      2.00000
    212      -4.7481      2.00000
    213      -4.7076      2.00000
    214      -4.6740      2.00000
    215      -4.6596      2.00000
    216      -4.5992      2.00000
    217      -4.5351      2.00000
    218      -3.6703      2.00000
    219      -3.4437      2.00000
    220      -3.3969      2.00000
    221      -3.2780      2.00000
    222      -3.2404      2.00000
    223      -3.1623      2.00000
    224      -3.1061      2.00000
    225      -3.0999      2.00000
    226      -3.0809      2.00000
    227      -3.0775      2.00000
    228      -3.0132      2.00000
    229      -2.9965      2.00000
    230      -2.9770      2.00000
    231      -2.9571      2.00000
    232      -2.9279      2.00000
    233      -2.9180      2.00000
    234      -2.9016      2.00000
    235      -2.8659      2.00000
    236      -2.8280      2.00000
    237      -2.8145      2.00000
    238      -2.7827      2.00000
    239      -2.7605      2.00000
    240      -2.7483      2.00000
    241      -2.7461      2.00000
    242      -2.7266      2.00000
    243      -2.7156      2.00000
    244      -2.7040      2.00000
    245      -2.6959      2.00000
    246      -2.6676      2.00000
    247      -2.6601      2.00000
    248      -2.6312      2.00000
    249      -2.6143      2.00000
    250      -2.5917      2.00000
    251      -2.5783      2.00000
    252      -2.5641      2.00000
    253      -2.5567      2.00000
    254      -2.5504      2.00000
    255      -2.5103      2.00000
    256      -2.4901      2.00000
    257      -2.4755      2.00000
    258      -2.4406      2.00000
    259      -2.4138      2.00000
    260      -2.3970      2.00000
    261      -2.3858      2.00000
    262      -2.3736      2.00000
    263      -2.3400      2.00000
    264      -2.3340      2.00000
    265      -2.2972      2.00000
    266      -2.2809      2.00000
    267      -2.2519      2.00000
    268      -2.2208      2.00000
    269      -2.2016      2.00000
    270      -2.1851      2.00000
    271      -2.1804      2.00000
    272      -2.1459      2.00000
    273      -2.1192      2.00000
    274      -2.0776      2.00000
    275      -2.0163      2.00000
    276      -1.9381      2.00000
    277      -1.6226      2.00000
    278      -1.5220      2.00000
    279      -1.2280      2.00000
    280      -1.1343      2.00000
    281      -1.0886      2.00000
    282      -1.0432      2.00000
    283      -0.9771      2.00000
    284      -0.9703      2.00000
    285      -0.9537      2.00000
    286      -0.9075      2.00000
    287      -0.8690      2.00000
    288      -0.8207      2.00000
    289      -0.8054      2.00000
    290      -0.7865      2.00000
    291      -0.7676      2.00000
    292      -0.7622      2.00000
    293      -0.7217      2.00000
    294      -0.7161      2.00000
    295      -0.6954      2.00000
    296      -0.6838      2.00000
    297      -0.6755      2.00000
    298      -0.6500      2.00000
    299      -0.6289      2.00000
    300      -0.6228      2.00000
    301      -0.6089      2.00000
    302      -0.5574      2.00000
    303      -0.5482      2.00000
    304      -0.5365      2.00000
    305      -0.5203      2.00000
    306      -0.4909      2.00000
    307      -0.4694      2.00000
    308      -0.4570      2.00000
    309      -0.4447      2.00000
    310      -0.4242      2.00000
    311      -0.3812      2.00000
    312      -0.3795      2.00000
    313      -0.3745      2.00000
    314      -0.3572      2.00000
    315      -0.3474      2.00000
    316      -0.3201      2.00000
    317      -0.3099      2.00000
    318      -0.2967      2.00000
    319      -0.2888      2.00000
    320      -0.2769      2.00000
    321      -0.2650      2.00000
    322      -0.2488      2.00000
    323      -0.2376      2.00000
    324      -0.2242      2.00000
    325      -0.2134      2.00000
    326      -0.2078      2.00000
    327      -0.1797      2.00000
    328      -0.1670      2.00000
    329      -0.1397      2.00000
    330      -0.1295      2.00000
    331      -0.1234      2.00000
    332      -0.1134      2.00000
    333      -0.0882      2.00000
    334      -0.0646      2.00000
    335      -0.0588      2.00000
    336      -0.0135      2.00000
    337       0.0062      2.00000
    338       0.0110      2.00000
    339       0.0274      2.00000
    340       0.0473      2.00000
    341       0.0759      2.00000
    342       0.0818      2.00000
    343       0.0874      2.00000
    344       0.1215      2.00000
    345       0.1591      2.00000
    346       0.1678      2.00000
    347       0.1989      2.00000
    348       0.2145      2.00000
    349       0.2223      2.00000
    350       0.2435      2.00000
    351       0.2525      2.00000
    352       0.2793      2.00000
    353       0.3028      2.00000
    354       0.3363      2.00000
    355       0.3488      2.00000
    356       0.3846      2.00000
    357       0.4068      2.00000
    358       0.4245      2.00000
    359       0.4551      2.00000
    360       0.4773      2.00000
    361       0.4924      2.00000
    362       0.5269      2.00000
    363       0.5513      2.00000
    364       0.5563      2.00000
    365       0.6512      2.00000
    366       0.6555      2.00000
    367       0.6804      2.00000
    368       0.7073      2.00000
    369       0.7234      2.00000
    370       0.8073      2.00000
    371       0.8290      2.00000
    372       0.8672      2.00000
    373       0.9090      2.00000
    374       0.9187      2.00000
    375       0.9558      2.00000
    376       0.9975      2.00000
    377       1.0216      2.00000
    378       1.0466      2.00000
    379       1.0498      2.00000
    380       1.0762      2.00000
    381       1.0878      2.00000
    382       1.1044      2.00000
    383       1.1461      2.00000
    384       1.1731      2.00000
    385       1.1964      2.00000
    386       1.2096      2.00000
    387       1.2254      2.00000
    388       1.2426      2.00000
    389       1.2491      2.00000
    390       1.2572      2.00000
    391       1.2730      2.00000
    392       1.2829      2.00000
    393       1.2938      2.00000
    394       1.3269      2.00000
    395       1.3406      2.00000
    396       1.3478      2.00000
    397       1.3736      2.00000
    398       1.3937      2.00000
    399       1.3966      2.00000
    400       1.4057      2.00000
    401       1.4176      2.00000
    402       1.4313      2.00000
    403       1.4331      2.00000
    404       1.4650      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5095      2.00000
    408       1.5145      2.00000
    409       1.5228      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5741      2.00000
    413       1.5983      2.00000
    414       1.6092      2.00000
    415       1.6165      2.00000
    416       1.6249      2.00000
    417       1.6463      2.00000
    418       1.6656      2.00000
    419       1.6926      2.00000
    420       1.7010      2.00000
    421       1.7140      2.00000
    422       1.7371      2.00000
    423       1.7668      2.00000
    424       1.7814      2.00000
    425       1.8057      2.00000
    426       1.8214      2.00000
    427       1.8390      2.00000
    428       1.8726      2.00000
    429       1.9343      2.00000
    430       1.9688      2.00000
    431       1.9918      2.00000
    432       2.0455      2.00000
    433       7.2067      0.00000
    434       7.9329      0.00000
    435       7.9903      0.00000
    436       8.0618      0.00000
    437       8.1145      0.00000
    438       8.1377      0.00000
    439       8.2731      0.00000
    440       8.3362      0.00000
    441       8.4019      0.00000
    442       8.4704      0.00000
    443       8.4907      0.00000
    444       8.5123      0.00000
    445       8.5646      0.00000
    446       8.6012      0.00000
    447       8.6088      0.00000
    448       8.6363      0.00000
    449       8.6659      0.00000
    450       8.6943      0.00000
    451       8.7133      0.00000
    452       8.7411      0.00000
    453       8.7687      0.00000
    454       8.8000      0.00000
    455       8.8268      0.00000
    456       8.8439      0.00000
    457       8.8556      0.00000
    458       8.8790      0.00000
    459       8.8987      0.00000
    460       8.9443      0.00000
    461       8.9583      0.00000
    462       8.9756      0.00000
    463       8.9954      0.00000
    464       9.0167      0.00000
    465       9.0309      0.00000
    466       9.0458      0.00000
    467       9.0554      0.00000
    468       9.0959      0.00000
    469       9.1125      0.00000
    470       9.1416      0.00000
    471       9.1494      0.00000
    472       9.1631      0.00000
    473       9.1879      0.00000
    474       9.1975      0.00000
    475       9.2150      0.00000
    476       9.2249      0.00000
    477       9.2348      0.00000
    478       9.2406      0.00000
    479       9.2547      0.00000
    480       9.2642      0.00000
    481       9.2971      0.00000
    482       9.3072      0.00000
    483       9.3345      0.00000
    484       9.3444      0.00000
    485       9.3585      0.00000
    486       9.3675      0.00000
    487       9.3733      0.00000
    488       9.3895      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4310      0.00000
    492       9.4346      0.00000
    493       9.4657      0.00000
    494       9.4768      0.00000
    495       9.4944      0.00000
    496       9.5217      0.00000
    497       9.5392      0.00000
    498       9.5489      0.00000
    499       9.5686      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5987      0.00000
    503       9.6017      0.00000
    504       9.6152      0.00000
    505       9.6277      0.00000
    506       9.6485      0.00000
    507       9.6559      0.00000
    508       9.6641      0.00000
    509       9.6860      0.00000
    510       9.7006      0.00000
    511       9.7063      0.00000
    512       9.7164      0.00000
    513       9.7232      0.00000
    514       9.7410      0.00000
    515       9.7621      0.00000
    516       9.7804      0.00000
    517       9.7991      0.00000
    518       9.8091      0.00000
    519       9.8263      0.00000
    520       9.8532      0.00000
    521       9.8620      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16950.93207-16757.05435-15822.36067     4.82332     1.19418   -50.60215
  Hartree  5566.02171  5663.91659  6099.15339     4.16299     4.07331   -25.09595
  E(xc)   -4054.09469 -4053.40222 -4049.03478     0.13961    -0.23944    -0.10348
  Local   -1895.58438 -2171.99525 -3467.52361    -5.37044   -10.81377    70.62076
  n-local -2183.66335 -2182.97826 -2200.10561     0.17212     1.04806    -0.82420
  augment  1164.24151  1163.47772  1164.42773    -0.28707     0.18634     0.47166
  Kinetic 15141.66775 15124.38042 15062.61917    -6.19647     3.30711     5.39508
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44005   -49.75187   -48.92090    -2.55593    -1.24420    -0.13828
  in kB     -47.36821   -48.65101   -47.83843    -2.49938    -1.21667    -0.13522
  external pressure =      -47.95 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.955E+02 0.376E+01 0.101E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.521E-03 -.335E-03 -.413E-03
   0.973E+02 0.549E+01 0.982E+02   -.117E+03 0.273E+01 -.125E+03   0.199E+02 -.821E+01 0.266E+02   0.680E-03 0.814E-03 -.303E-03
   0.107E+03 0.801E+01 0.913E+02   -.125E+03 0.222E+01 -.117E+03   0.179E+02 -.102E+02 0.255E+02   -.483E-03 -.920E-04 0.104E-02
   -.888E+02 0.417E+01 -.985E+02   0.105E+03 -.155E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   -.588E-04 -.174E-03 -.237E-03
   -.113E+03 0.371E+01 -.106E+03   0.133E+03 -.126E+02 0.133E+03   -.193E+02 0.889E+01 -.273E+02   0.670E-03 0.819E-03 0.355E-03
   -.901E+02 -.108E+01 -.992E+02   0.107E+03 -.949E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.436E-03 -.470E-03 -.116E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.925E+00 0.199E+02 0.265E+02   -.116E-04 -.282E-03 -.438E-03
   -.545E+02 0.759E+02 0.996E+02   0.578E+02 -.964E+02 -.127E+03   -.335E+01 0.206E+02 0.272E+02   -.593E-03 0.195E-03 -.474E-03
   -.647E+02 0.899E+02 0.846E+02   0.653E+02 -.110E+03 -.110E+03   -.563E+00 0.202E+02 0.250E+02   0.895E-03 0.161E-03 0.742E-03
   0.401E+02 -.741E+02 -.101E+03   -.390E+02 0.937E+02 0.128E+03   -.106E+01 -.196E+02 -.266E+02   -.666E-03 -.243E-03 -.370E-03
   0.677E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.324E+01 -.207E+02 -.275E+02   -.758E-03 -.163E-03 0.162E-03
   0.451E+02 -.745E+02 -.100E+03   -.447E+02 0.941E+02 0.128E+03   -.403E+00 -.197E+02 -.275E+02   -.420E-03 0.189E-03 -.103E-03
   -.417E+02 -.821E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.975E+01 0.270E+02   0.344E-04 -.333E-03 -.677E-03
   -.361E+02 -.837E+02 0.993E+02   0.527E+02 0.930E+02 -.127E+03   -.167E+02 -.929E+01 0.279E+02   0.106E-03 0.708E-03 -.274E-03
   -.436E+02 -.929E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.167E+02 -.822E+01 0.265E+02   -.681E-04 -.730E-03 0.404E-03
   0.413E+02 0.694E+02 -.103E+03   -.583E+02 -.769E+02 0.131E+03   0.171E+02 0.751E+01 -.271E+02   -.139E-03 -.354E-03 0.174E-03
   0.559E+02 0.712E+02 -.994E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.651E+01 -.289E+02   0.140E-02 0.317E-02 0.129E-02
   0.412E+02 0.760E+02 -.101E+03   -.584E+02 -.845E+02 0.128E+03   0.173E+02 0.852E+01 -.279E+02   -.435E-03 0.149E-03 0.135E-03
   -.913E+02 -.548E+01 0.101E+03   0.108E+03 -.377E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.165E-03 -.320E-03 0.340E-03
   -.996E+02 -.102E+01 0.986E+02   0.116E+03 -.850E+01 -.127E+03   -.162E+02 0.953E+01 0.288E+02   -.152E-03 0.376E-03 0.119E-03
   -.910E+02 -.119E+01 0.104E+03   0.108E+03 -.844E+01 -.131E+03   -.168E+02 0.963E+01 0.265E+02   -.364E-03 -.286E-03 -.948E-03
   0.856E+02 0.111E+01 -.102E+03   -.102E+03 0.942E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.190E-03 -.231E-03 0.449E-03
   0.902E+02 0.214E+01 -.918E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.804E-03 0.215E-03 -.128E-03
   0.843E+02 0.652E+01 -.101E+03   -.100E+03 0.332E+01 0.129E+03   0.161E+02 -.984E+01 -.282E+02   0.194E-03 -.226E-03 -.599E-03
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.981E+02 -.127E+03   0.612E-01 -.199E+02 0.272E+02   -.573E-03 -.270E-03 0.650E-03
   0.574E+02 -.828E+02 0.995E+02   -.574E+02 0.102E+03 -.128E+03   0.741E-02 -.196E+02 0.283E+02   -.557E-05 -.590E-04 0.212E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.178E+00 -.196E+02 0.265E+02   0.200E-03 0.169E-03 -.949E-03
   -.446E+02 0.752E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.144E+01 0.194E+02 -.272E+02   -.334E-03 -.241E-03 0.563E-03
   -.511E+02 0.810E+02 -.842E+02   0.482E+02 -.101E+03 0.110E+03   0.291E+01 0.196E+02 -.254E+02   0.864E-03 -.634E-03 0.168E-03
   -.504E+02 0.774E+02 -.988E+02   0.496E+02 -.975E+02 0.127E+03   0.720E+00 0.200E+02 -.280E+02   -.397E-03 -.235E-03 -.408E-03
   0.433E+02 0.842E+02 0.100E+03   -.603E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.116E-03 -.763E-04 0.178E-03
   0.525E+02 0.622E+02 0.109E+03   -.677E+02 -.717E+02 -.136E+03   0.152E+02 0.944E+01 0.261E+02   0.273E-03 0.149E-03 0.143E-02
   0.469E+02 0.815E+02 0.989E+02   -.642E+02 -.920E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   -.224E-03 -.913E-03 -.795E-03
   -.449E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.942E+01 -.268E+02   0.951E-04 0.170E-03 0.401E-03
   -.496E+02 -.804E+02 -.104E+03   0.677E+02 0.894E+02 0.129E+03   -.181E+02 -.903E+01 -.255E+02   0.396E-03 -.594E-03 -.129E-03
   -.415E+02 -.849E+02 -.976E+02   0.590E+02 0.965E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.188E-03 0.133E-02 -.762E-03
   -.643E+02 -.237E+02 -.188E+01   0.901E+02 0.428E+02 0.231E+01   -.258E+02 -.192E+02 -.420E+00   0.155E-03 0.162E-03 0.394E-04
   -.730E+02 -.268E+02 -.122E+02   0.989E+02 0.458E+02 0.138E+02   -.259E+02 -.190E+02 -.153E+01   0.831E-03 -.590E-03 -.164E-03
   -.627E+02 -.253E+02 -.704E+00   0.887E+02 0.444E+02 0.130E+01   -.260E+02 -.191E+02 -.590E+00   -.671E-03 -.619E-03 0.614E-03
   0.616E+02 0.241E+02 0.228E+01   -.875E+02 -.430E+02 -.285E+01   0.258E+02 0.190E+02 0.566E+00   0.363E-03 0.230E-03 0.227E-03
   0.744E+02 0.193E+02 0.923E-01   -.980E+02 -.411E+02 -.519E+00   0.236E+02 0.218E+02 0.425E+00   0.116E-02 -.614E-03 0.226E-03
   0.649E+02 0.228E+02 0.420E+01   -.906E+02 -.418E+02 -.432E+01   0.257E+02 0.191E+02 0.118E+00   -.521E-03 -.488E-03 -.957E-03
   0.523E+02 -.414E+02 -.171E+01   -.819E+02 0.541E+02 0.189E+01   0.295E+02 -.127E+02 -.187E+00   -.547E-03 -.124E-03 -.176E-03
   0.533E+02 -.371E+02 -.592E+01   -.827E+02 0.507E+02 0.572E+01   0.294E+02 -.137E+02 0.196E+00   -.595E-03 -.731E-03 -.382E-03
   0.507E+02 -.521E+02 0.164E+01   -.800E+02 0.650E+02 -.103E+01   0.293E+02 -.129E+02 -.603E+00   0.478E-03 -.165E-03 0.187E-03
   -.525E+02 0.460E+02 0.171E+01   0.818E+02 -.587E+02 -.200E+01   -.293E+02 0.127E+02 0.297E+00   -.352E-03 -.700E-04 0.765E-04
   -.591E+02 0.226E+02 0.573E+01   0.898E+02 -.342E+02 -.625E+01   -.307E+02 0.116E+02 0.522E+00   -.402E-03 0.785E-03 0.669E-03
   -.522E+02 0.422E+02 0.349E+01   0.816E+02 -.550E+02 -.351E+01   -.294E+02 0.128E+02 0.238E-01   0.450E-03 -.608E-03 -.608E-03
   0.115E+02 0.664E+02 0.448E+01   -.781E+01 -.982E+02 -.488E+01   -.373E+01 0.318E+02 0.403E+00   -.345E-03 -.697E-03 -.684E-04
   0.118E+02 0.704E+02 0.371E+01   -.744E+01 -.102E+03 -.450E+01   -.440E+01 0.317E+02 0.794E+00   -.555E-03 -.201E-03 -.238E-03
   0.910E+01 0.710E+02 0.122E+02   -.537E+01 -.103E+03 -.128E+02   -.373E+01 0.321E+02 0.654E+00   -.786E-03 0.548E-03 -.943E-04
   -.947E+01 -.693E+02 -.719E+01   0.600E+01 0.101E+03 0.791E+01   0.346E+01 -.320E+02 -.722E+00   -.280E-03 -.457E-03 0.156E-03
   0.148E+02 -.559E+02 -.541E+01   -.223E+02 0.871E+02 0.563E+01   0.750E+01 -.312E+02 -.219E+00   0.232E-03 0.205E-04 0.437E-03
   -.111E+02 -.657E+02 -.325E+01   0.740E+01 0.975E+02 0.401E+01   0.374E+01 -.318E+02 -.752E+00   -.317E-03 0.417E-03 -.562E-03
   -.860E+02 0.133E+02 0.619E+01   0.114E+03 0.146E+01 -.729E+01   -.285E+02 -.148E+02 0.109E+01   0.858E-04 -.193E-03 -.129E-03
   -.842E+02 0.800E+01 0.173E+02   0.112E+03 0.743E+01 -.203E+02   -.281E+02 -.154E+02 0.308E+01   -.937E-07 -.819E-04 0.130E-03
   -.875E+02 0.177E+02 0.622E+01   0.116E+03 -.278E+01 -.693E+01   -.285E+02 -.149E+02 0.704E+00   -.244E-03 -.312E-03 -.205E-03
   0.864E+02 -.134E+02 -.437E+01   -.115E+03 -.136E+01 0.424E+01   0.286E+02 0.147E+02 0.134E+00   -.966E-04 -.316E-03 0.199E-03
   0.667E+02 0.104E+02 -.216E+02   -.929E+02 -.271E+02 0.239E+02   0.262E+02 0.167E+02 -.234E+01   -.219E-03 0.154E-03 0.940E-03
   0.852E+02 -.122E+02 0.210E+01   -.114E+03 -.257E+01 -.209E+01   0.285E+02 0.148E+02 -.945E-02   -.493E-03 -.369E-03 -.472E-03
   0.318E+02 -.810E+02 0.526E+01   -.588E+02 0.982E+02 -.629E+01   0.270E+02 -.172E+02 0.103E+01   -.275E-03 -.349E-05 -.150E-04
   0.305E+02 -.791E+02 0.627E+01   -.577E+02 0.963E+02 -.868E+01   0.272E+02 -.172E+02 0.242E+01   0.307E-03 -.201E-03 0.240E-03
   0.322E+02 -.869E+02 0.491E+01   -.595E+02 0.104E+03 -.551E+01   0.273E+02 -.174E+02 0.599E+00   0.182E-03 -.285E-03 0.354E-04
   -.331E+02 0.822E+02 -.248E+01   0.603E+02 -.996E+02 0.207E+01   -.271E+02 0.175E+02 0.406E+00   -.432E-03 0.954E-05 0.341E-03
   -.559E+02 0.515E+02 -.181E+01   0.841E+02 -.650E+02 0.273E+01   -.282E+02 0.135E+02 -.920E+00   -.349E-03 0.917E-04 0.455E-03
   -.321E+02 0.799E+02 0.126E+01   0.592E+02 -.971E+02 -.122E+01   -.270E+02 0.172E+02 -.468E-01   0.166E-03 -.342E-03 -.656E-03
   0.549E+02 0.674E+02 -.292E+01   -.563E+02 -.994E+02 0.305E+01   0.140E+01 0.320E+02 -.124E+00   -.895E-04 -.310E-03 0.147E-03
   0.641E+02 0.689E+02 -.937E+01   -.665E+02 -.101E+03 0.956E+01   0.237E+01 0.321E+02 -.188E+00   -.690E-04 -.939E-03 -.728E-03
   0.532E+02 0.641E+02 -.994E+01   -.545E+02 -.961E+02 0.120E+02   0.126E+01 0.320E+02 -.200E+01   0.644E-04 -.985E-04 0.851E-03
   -.517E+02 -.671E+02 0.943E+01   0.530E+02 0.991E+02 -.115E+02   -.131E+01 -.320E+02 0.210E+01   -.367E-04 -.190E-04 0.853E-04
   -.411E+02 -.671E+02 0.243E+02   0.414E+02 0.991E+02 -.296E+02   -.286E+00 -.320E+02 0.532E+01   0.536E-03 -.128E-02 -.440E-03
   -.546E+02 -.687E+02 0.107E+02   0.561E+02 0.101E+03 -.120E+02   -.144E+01 -.321E+02 0.126E+01   0.169E-04 0.261E-03 -.111E-02
   -.822E-01 0.211E+00 0.311E+02   0.258E+00 0.250E+00 -.640E+02   -.177E+00 -.462E+00 0.329E+02   -.744E-04 -.181E-03 0.163E-03
   -.358E+01 -.339E+01 0.197E+02   0.563E+01 0.824E+01 -.524E+02   -.205E+01 -.484E+01 0.328E+02   0.927E-03 0.152E-02 0.767E-04
   0.221E+01 0.273E+01 0.518E+02   -.204E+01 -.205E+01 -.846E+02   -.169E+00 -.679E+00 0.328E+02   0.253E-03 0.267E-03 -.137E-02
   -.561E+00 -.612E-01 0.279E+02   0.101E+01 0.976E+00 -.608E+02   -.454E+00 -.914E+00 0.329E+02   -.455E-04 0.502E-05 -.586E-03
   0.401E+02 0.907E+02 0.506E+00   -.507E+02 -.120E+03 -.222E+02   0.107E+02 0.295E+02 0.217E+02   0.444E-03 0.112E-02 0.729E-03
   0.407E+00 -.271E-01 0.354E+02   -.298E+00 0.580E+00 -.682E+02   -.110E+00 -.555E+00 0.329E+02   -.181E-04 -.123E-03 -.257E-03
   0.106E+03 0.464E+02 0.447E+01   -.105E+03 -.472E+02 -.436E+01   -.190E+01 0.810E+00 -.106E+00   -.147E-03 -.251E-03 -.349E-04
   0.100E+03 0.347E+02 -.259E+02   -.983E+02 -.357E+02 0.246E+02   -.189E+01 0.963E+00 0.129E+01   -.326E-03 -.872E-04 0.100E-02
   0.115E+03 0.543E+02 0.209E+02   -.113E+03 -.550E+02 -.200E+02   -.187E+01 0.728E+00 -.894E+00   -.242E-03 0.502E-04 -.420E-03
   -.108E+03 -.484E+02 -.494E+01   0.106E+03 0.491E+02 0.447E+01   0.200E+01 -.755E+00 0.463E+00   0.279E-03 -.138E-03 0.110E-03
   -.120E+03 -.790E+02 -.103E+02   0.117E+03 0.778E+02 0.102E+02   0.306E+01 0.119E+01 0.865E-01   0.896E-03 0.396E-03 0.131E-02
   -.107E+03 -.461E+02 0.180E+02   0.105E+03 0.468E+02 -.175E+02   0.200E+01 -.787E+00 -.562E+00   -.136E-03 0.272E-04 -.110E-02
   -.965E+02 0.691E+02 0.503E+01   0.961E+02 -.671E+02 -.499E+01   0.342E+00 -.208E+01 -.338E-01   -.532E-05 0.463E-04 0.261E-04
   -.952E+02 0.659E+02 -.162E+02   0.950E+02 -.641E+02 0.153E+02   0.231E+00 -.182E+01 0.946E+00   0.468E-03 0.450E-03 -.397E-03
   -.980E+02 0.786E+02 0.281E+02   0.979E+02 -.766E+02 -.274E+02   0.123E+00 -.206E+01 -.769E+00   0.183E-03 0.798E-04 0.313E-04
   0.916E+02 -.704E+02 -.196E+01   -.913E+02 0.682E+02 0.177E+01   -.297E+00 0.212E+01 0.197E+00   -.260E-03 0.128E-03 0.308E-03
   0.108E+03 -.370E+02 -.536E+01   -.106E+03 0.352E+02 0.556E+01   -.223E+01 0.182E+01 -.210E+00   -.818E-03 -.131E-04 0.831E-03
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.677E+02 -.131E+02   -.304E+00 0.212E+01 -.549E+00   -.134E-03 -.987E-04 -.137E-02
   -.117E+02 -.118E+03 0.621E+01   0.100E+02 0.117E+03 -.608E+01   0.163E+01 0.135E+01 -.127E+00   -.156E-03 -.439E-04 0.535E-04
   -.101E+02 -.117E+03 -.156E+02   0.861E+01 0.115E+03 0.150E+02   0.145E+01 0.143E+01 0.603E+00   0.117E-04 0.774E-04 -.225E-03
   -.729E+01 -.120E+03 0.358E+02   0.566E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   0.416E-03 0.373E-03 -.229E-03
   0.132E+02 0.112E+03 -.492E+01   -.116E+02 -.111E+03 0.452E+01   -.165E+01 -.129E+01 0.398E+00   -.215E-03 0.444E-04 0.350E-03
   -.536E+02 0.106E+03 -.804E+01   0.524E+02 -.104E+03 0.788E+01   0.124E+01 -.261E+01 0.158E+00   0.163E-02 -.412E-04 0.103E-02
   0.116E+02 0.117E+03 0.127E+02   -.992E+01 -.116E+03 -.122E+02   -.164E+01 -.129E+01 -.466E+00   0.842E-04 0.206E-05 -.109E-02
   0.637E+01 0.567E+01 -.707E+02   -.618E+01 -.557E+01 0.702E+02   -.192E+00 -.102E+00 0.515E+00   -.113E-03 -.503E-03 -.175E-03
   -.697E+01 -.156E+02 -.297E+02   0.669E+01 0.152E+02 0.307E+02   0.291E+00 0.414E+00 -.987E+00   -.733E-03 -.145E-03 0.181E-02
   0.279E+01 -.659E+00 -.449E+02   -.273E+01 0.637E+00 0.453E+02   -.593E-01 0.179E-01 -.428E+00   -.806E-04 -.263E-03 -.944E-03
   -.496E+00 0.993E+01 0.364E+02   0.610E+00 -.973E+01 -.372E+02   -.112E+00 -.204E+00 0.812E+00   0.578E-04 -.168E-03 -.231E-03
   0.114E+01 -.459E+01 0.653E+02   -.152E+01 0.474E+01 -.644E+02   0.374E+00 -.145E+00 -.892E+00   0.145E-03 -.264E-03 0.147E-02
   -.184E+01 -.361E+00 0.587E+02   0.181E+01 0.372E+00 -.586E+02   0.240E-01 -.117E-01 -.147E+00   0.741E-04 -.104E-03 -.701E-03
   0.387E+01 -.539E+00 -.600E+02   -.377E+01 0.511E+00 0.598E+02   -.103E+00 0.241E-01 0.175E+00   0.695E-04 -.110E-03 0.858E-03
   0.110E+02 -.153E+02 -.640E+02   -.112E+02 0.151E+02 0.632E+02   0.203E+00 0.196E+00 0.757E+00   0.356E-04 -.454E-04 -.175E-03
   0.427E+01 -.277E+01 -.377E+02   -.423E+01 0.274E+01 0.385E+02   -.380E-01 0.173E-01 -.836E+00   -.335E-04 -.316E-03 -.110E-02
   -.353E+01 0.399E+01 0.444E+02   0.351E+01 -.394E+01 -.448E+02   0.216E-01 -.538E-01 0.439E+00   -.168E-03 -.266E-03 0.625E-03
   -.312E+01 0.219E+02 0.304E+02   0.335E+01 -.218E+02 -.314E+02   -.222E+00 -.844E-01 0.945E+00   -.864E-03 -.533E-03 -.250E-03
   -.522E+01 -.283E+01 0.701E+02   0.506E+01 0.282E+01 -.696E+02   0.156E+00 0.105E-01 -.538E+00   -.106E-03 -.711E-04 -.113E-02
   0.102E+02 0.415E+02 0.223E+01   -.113E+02 -.407E+02 -.205E+01   0.102E+01 -.760E+00 -.180E+00   0.649E-04 0.322E-03 0.106E-03
   0.126E+02 0.392E+02 0.455E+01   -.136E+02 -.385E+02 -.463E+01   0.986E+00 -.659E+00 0.971E-01   -.288E-03 0.331E-03 -.114E-03
   0.842E+01 0.456E+02 0.326E+01   -.938E+01 -.448E+02 -.276E+01   0.959E+00 -.742E+00 -.489E+00   -.647E-04 -.847E-04 0.377E-03
   -.745E+01 -.425E+02 -.104E+01   0.843E+01 0.417E+02 0.843E+00   -.984E+00 0.803E+00 0.196E+00   0.145E-03 0.496E-03 0.107E-03
   -.175E+02 -.295E+02 -.717E+01   0.194E+02 0.285E+02 0.700E+01   -.186E+01 0.101E+01 0.163E+00   0.267E-04 0.148E-03 0.662E-03
   -.101E+02 -.406E+02 0.301E+01   0.111E+02 0.399E+02 -.260E+01   -.104E+01 0.795E+00 -.392E+00   0.375E-04 0.231E-04 -.803E-03
   -.411E+02 -.129E+02 0.181E+01   0.409E+02 0.117E+02 -.170E+01   0.167E+00 0.126E+01 -.106E+00   0.567E-04 0.103E-03 0.105E-04
   -.431E+02 -.170E+02 0.158E+01   0.428E+02 0.157E+02 -.209E+01   0.301E+00 0.133E+01 0.525E+00   -.456E-04 0.155E-03 -.684E-04
   -.441E+02 -.125E+02 0.888E+00   0.438E+02 0.115E+02 -.254E+00   0.245E+00 0.102E+01 -.625E+00   0.384E-03 0.206E-03 -.299E-03
   0.399E+02 0.132E+02 -.404E+00   -.397E+02 -.120E+02 0.447E+00   -.204E+00 -.125E+01 -.380E-01   -.300E-04 -.281E-05 0.286E-04
   0.456E+02 -.371E+01 -.194E+01   -.457E+02 0.580E+01 0.205E+01   0.561E-01 -.209E+01 -.129E+00   0.800E-04 0.276E-03 0.806E-03
   0.410E+02 0.128E+02 0.276E+01   -.408E+02 -.115E+02 -.240E+01   -.195E+00 -.135E+01 -.350E+00   0.263E-03 0.206E-03 -.536E-03
   0.313E+02 -.284E+02 0.207E+00   -.302E+02 0.290E+02 -.383E-01   -.114E+01 -.529E+00 -.172E+00   0.291E-03 0.199E-03 0.123E-03
   0.324E+02 -.294E+02 -.654E+01   -.316E+02 0.297E+02 0.624E+01   -.823E+00 -.348E+00 0.296E+00   0.117E-03 -.808E-04 -.294E-03
   0.296E+02 -.360E+02 0.323E+01   -.285E+02 0.365E+02 -.254E+01   -.113E+01 -.503E+00 -.679E+00   -.369E-03 -.400E-04 0.140E-03
   -.300E+02 0.280E+02 0.137E+01   0.288E+02 -.285E+02 -.156E+01   0.118E+01 0.563E+00 0.184E+00   0.256E-03 -.640E-04 0.361E-03
   -.168E+02 0.148E+02 0.108E+02   0.166E+02 -.150E+02 -.870E+01   0.170E+00 0.233E+00 -.211E+01   -.114E-02 -.158E-02 0.252E-03
   -.319E+02 0.283E+02 0.348E+01   0.307E+02 -.288E+02 -.307E+01   0.120E+01 0.432E+00 -.401E+00   -.787E-04 0.193E-03 -.693E-03
   0.824E+00 0.169E+01 -.746E+02   -.934E+00 -.188E+01 0.825E+02   0.111E+00 0.193E+00 -.786E+01   0.444E-05 -.215E-05 0.527E-04
   0.125E+01 -.172E+01 -.776E+02   -.916E+00 0.310E+01 0.856E+02   -.346E+00 -.139E+01 -.796E+01   0.271E-04 0.567E-04 -.125E-03
   0.131E+00 0.815E+00 -.750E+02   -.151E+00 -.934E+00 0.828E+02   0.180E-01 0.116E+00 -.785E+01   0.794E-05 -.670E-05 -.110E-03
   0.321E+00 0.875E+00 -.751E+02   -.365E+00 -.976E+00 0.830E+02   0.427E-01 0.975E-01 -.786E+01   0.423E-05 -.182E-04 0.466E-04
   -.781E+01 -.122E+02 0.250E+02   0.940E+01 0.163E+02 -.277E+02   -.159E+01 -.413E+01 0.272E+01   -.309E-05 0.724E-04 0.457E-04
   0.498E+00 0.168E+01 -.735E+02   -.541E+00 -.189E+01 0.813E+02   0.438E-01 0.210E+00 -.783E+01   0.222E-04 0.144E-04 -.366E-04
   0.381E+01 0.938E+01 -.749E+02   -.428E+01 -.105E+02 0.827E+02   0.501E+00 0.114E+01 -.779E+01   0.931E-04 0.143E-03 0.351E-04
 -----------------------------------------------------------------------------------------------
   -.632E+01 -.148E+02 -.141E+03   0.227E-12 0.142E-12 -.114E-12   0.633E+01 0.147E+02 0.141E+03   -.253E-02 -.419E-02 -.119E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83522      0.69983      0.43118        -0.002553     -0.003426      0.002493
      2.74342      0.64014      7.37750         0.001873      0.007961     -0.008484
      2.83392      0.68093     14.24773        -0.009463      0.002805     -0.010529
      1.89590      7.52875      6.37918        -0.001184     -0.000501      0.000637
      2.09575      7.57742     13.25548         0.008620      0.001020      0.005436
      1.90455      7.54994     20.20810        -0.004796     -0.000387     -0.011524
      7.56746      2.12201      0.44613        -0.001913     -0.001773      0.002522
      7.65629      2.09067      7.38989        -0.006960     -0.000668     -0.008281
      7.49404      2.13256     14.28353         0.007455     -0.000765     -0.002763
     -2.69758      6.12336      6.36429        -0.005197     -0.001819     -0.000095
     -2.89828      6.21744     13.22110        -0.005428      0.004960      0.008703
     -2.72886      6.13802     20.19285        -0.002984     -0.009242     -0.012756
      3.94662      5.44812      0.41571        -0.002762     -0.005908      0.001048
      3.93431      5.37152      7.32426         0.000248      0.007382      0.003330
      3.91790      5.32724     14.18652        -0.001718     -0.005850     -0.008848
      0.83208      2.93065      6.41246         0.001673     -0.001860     -0.006115
      0.81334      2.87944     13.39478         0.008766      0.024429      0.013715
      0.83532      2.90667     20.23153         0.004728      0.006429     -0.009287
      1.92173      7.60601      3.88251        -0.001685     -0.002682     -0.000482
      1.94447      7.55120     10.77169        -0.003198      0.000244     -0.001309
      1.91114      7.58353     17.70570        -0.004058     -0.002605     -0.002996
      2.93053      0.72972      2.93322        -0.000039     -0.001744     -0.000780
      3.00726      0.71601      9.87344        -0.002299      0.001402     -0.002372
      2.90979      0.67677     16.74912         0.003118     -0.003054     -0.002854
     -2.72246      6.15378      3.86302        -0.005034     -0.000454     -0.002172
     -2.75113      6.16646     10.74097         0.002430     -0.003488      0.002047
     -2.73599      6.14894     17.69016         0.002241     -0.000143     -0.003385
      7.45739      2.16275      2.94477        -0.004354     -0.000864     -0.001858
      7.36362      2.16694      9.87070         0.003743      0.003741     -0.015219
      7.44549      2.14997     16.78198        -0.001941      0.000626     -0.002568
      0.82666      2.73398      3.91516         0.001707      0.001077      0.000627
      0.76332      2.43487     10.95824        -0.013238     -0.010309     -0.009522
      0.81562      2.78999     17.73464        -0.001518     -0.007485      0.002591
      3.96398      5.43861      2.91754        -0.001569     -0.001456     -0.002549
      3.96614      5.38284      9.83332         0.002034     -0.000635      0.001611
      3.95340      5.48795     16.69723        -0.002952      0.010465     -0.012723
     -0.83909      4.03572      1.70162        -0.009495     -0.007865      0.000834
     -0.82636      4.00640      8.69189        -0.004418     -0.010457     -0.002904
     -0.87173      4.02705     15.53044         0.015989      0.013084      0.004973
      5.62892      4.25578      5.10110        -0.010703     -0.010067      0.000838
      5.68296      4.17818     11.99014         0.009496     -0.007234     -0.001609
      5.61552      4.25311     18.93151         0.008440      0.006462     -0.004726
      1.71550      5.53481      1.67900         0.007701     -0.005898     -0.000885
      1.71448      5.54033      8.59719         0.006181     -0.006009      0.000524
      1.70723      5.50473     15.47661        -0.012862      0.007478     -0.000787
      3.06400      2.74511      5.14368         0.010039     -0.004776     -0.000272
      3.04297      2.65352     12.08388         0.002581      0.004815     -0.001462
      3.06530      2.74455     18.95344        -0.011117      0.000783      0.000238
     -0.85471      7.00278      1.65522        -0.005091      0.007400     -0.000167
     -0.82555      6.99580      8.55981        -0.006207      0.003178     -0.001889
     -0.87092      6.96210     15.44864        -0.001298     -0.018035     -0.005300
      5.66473      1.29388      5.17065        -0.004147      0.007051     -0.000594
      5.66115      1.24214     12.06599        -0.001430      0.005228      0.000822
      5.64221      1.27852     18.97637         0.000969     -0.012462      0.001917
      5.03532      1.04104      1.61537        -0.003307     -0.002894     -0.001805
      5.01247      1.05185      8.43728         0.002829     -0.002749      0.003156
      5.02604      1.00095     15.43860         0.001416     -0.004143     -0.006810
     -0.24933      7.26193      5.12128         0.000881     -0.000777      0.000605
     -0.12839      7.17418     12.13233        -0.000096      0.000806      0.005437
     -0.24663      7.24002     18.94834         0.004493      0.000535      0.002208
      6.15460      3.84597      1.62807        -0.002340     -0.003696     -0.000279
      6.16465      3.83735      8.47592        -0.007384      0.006644      0.001202
      6.12373      3.85046     15.48668         0.002817     -0.000324     -0.001127
     -1.36182      4.42832      5.09781        -0.000553     -0.003228      0.000976
     -1.36921      4.55037     12.07183         0.017016     -0.004795      0.002417
     -1.37447      4.43890     18.93488        -0.004017      0.000833     -0.001855
      3.16037      3.41376      1.67194        -0.000138      0.002020      0.001826
      3.09567      3.37710      8.61510         0.006781      0.010343     -0.005733
      3.15499      3.38434     15.55909         0.000322      0.002085      0.009543
      1.61664      4.86187      5.03949         0.001201     -0.005044      0.000815
      1.56974      4.71366     11.85618         0.006138      0.013161     -0.014532
      1.62997      4.87157     18.89482        -0.001695     -0.006860     -0.007186
      0.00823      0.00875      1.90476        -0.001777     -0.001923     -0.004194
      4.74355      8.22384      8.79255         0.005704      0.007924      0.031051
      4.77100      8.28020     15.72897         0.002746      0.001882     -0.012915
     -0.00105     -0.01105      5.37107        -0.001431      0.000471      0.003551
      9.64067      0.23923     12.06125         0.002877      0.020963      0.046953
      0.00325      0.00747     19.16851        -0.001518     -0.001757     -0.002976
      1.20149      2.07744      1.67243        -0.002239     -0.001849     -0.000084
      1.14091      2.02409      8.53202         0.004023      0.008871     -0.002466
      1.20885      2.05484     15.58181         0.003676      0.002184     -0.001049
      3.57354      6.19542      5.08724        -0.000895      0.000322     -0.000677
      3.53942      6.05760     12.00477         0.003852      0.006892     -0.002838
      3.58576      6.20195     18.94717         0.000255     -0.002190     -0.002023
      7.16711      0.00815      1.66151        -0.001742     -0.003326      0.000217
      7.13154     -0.00841      8.51870         0.004638      0.000197      0.002064
      7.16792     -0.00310     15.53268         0.000745      0.000912     -0.001134
      2.38460      0.00371      5.09163        -0.000613     -0.003207     -0.000053
      2.64753     -0.02382     12.03507        -0.000989     -0.000198     -0.001184
      2.39745     -0.00128     18.96425        -0.001800     -0.000246     -0.000754
     -3.57694      6.20749      1.65030        -0.000409     -0.001423     -0.000427
     -3.58176      6.18421      8.49397        -0.000921      0.004427      0.003044
      5.96499      6.21194     15.50619         0.001432     -0.001576     -0.002057
     -1.19693      2.06142      5.10600         0.000284      0.000542     -0.001915
      7.94845      2.29361     12.06397        -0.007522      0.000285     -0.001012
     -1.19442      2.07840     18.97905        -0.001962     -0.002796      0.000683
      0.02304      5.48540      6.82307        -0.001396     -0.000969     -0.000708
      0.04338      5.40715     13.81947         0.005454     -0.003870     -0.001196
      0.01724      5.50035     20.69218        -0.001070     -0.005010      0.001269
      4.74386      2.82724      6.79055         0.002426     -0.005721      0.000571
      4.72980      2.77574     13.80611        -0.002169      0.003945      0.000694
      4.76652      2.78528     20.66949        -0.002350     -0.000349     -0.001378
      4.79648      2.73924      3.38462        -0.001560     -0.003563     -0.001216
      4.75498      2.70436     10.24894        -0.000021     -0.000510      0.001913
      4.79491      2.71537     17.26596         0.002043     -0.007567     -0.001138
     -0.01397      5.55839      3.36476        -0.001140     -0.002511      0.000161
     -0.01234      5.59826     10.26008        -0.000551      0.004205     -0.001301
     -0.01625      5.53504     17.23465        -0.001788      0.004062      0.000839
      3.68187      0.26140      1.65784        -0.001155     -0.014659     -0.002344
      3.67739      0.24826      8.54797         0.005691     -0.005081      0.007262
      3.67230      0.22217     15.47911         0.000063      0.016591      0.010391
      1.10942      8.03217      5.13488        -0.002409     -0.017375      0.000467
      1.20295      7.99304     12.06004        -0.006373     -0.002724     -0.008218
      1.10726      8.01980     18.96516        -0.004984      0.002996      0.014852
      7.50590      3.06349      1.68029         0.005163      0.001795      0.000732
      7.50559      3.05062      8.59313         0.019034     -0.005606      0.018382
      7.47059      3.06360     15.53322        -0.020625     -0.016795      0.008398
     -2.70918      5.21802      5.10192         0.005009      0.009743      0.004994
     -2.76161      5.27075     12.00623        -0.011277     -0.001577     -0.017549
     -2.72603      5.22307     18.94140        -0.010004     -0.007307      0.012139
      3.16117      4.97652      1.67254        -0.010837     -0.002689     -0.002834
      3.14088      4.93949      8.58821        -0.009231     -0.007964     -0.003949
      3.15254      4.94508     15.49216         0.021446     -0.001128      0.010583
      1.61719      3.30164      5.12089        -0.016910      0.005254      0.000349
      1.58427      3.17353     12.08595         0.030700      0.021236      0.022817
      1.62251      3.31105     18.95823         0.004924     -0.006136      0.010926
     -4.79107      8.23641      6.34881         0.001117      0.004989     -0.007373
      0.13947      0.43205     13.02247        -0.007241     -0.015395     -0.015812
      0.00081     -0.00751     20.14739        -0.002110     -0.004090      0.003352
      0.00286     -0.00393      2.88298        -0.001558     -0.002678      0.003074
      0.40959      1.11156     11.55943         0.004129      0.011564      0.024836
      4.76537      8.25428     16.70863         0.001055     -0.001023     -0.006756
      4.68120      8.08203      9.75649         0.021301      0.040521     -0.020733
 -----------------------------------------------------------------------------------
    total drift:                                0.006398     -0.010067     -0.005143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74332013 eV

  energy  without entropy=     -941.74332013  energy(sigma->0) =     -941.74332013
 
 d Force = 0.1188948E-02[ 0.949E-03, 0.143E-02]  d Energy = 0.1202625E-02-0.137E-04
 d Force =-0.1241118E+00[-0.124E+00,-0.124E+00]  d Ewald  =-0.1241109E+00-0.889E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44005     -2.55593     -0.13828
     -2.55593    -49.75187     -1.24420
     -0.13828     -1.24420    -48.92090
  FORCES: max atom, RMS     0.051500    0.013316
  FORCE total and by dimension    0.153568    0.046953
  Stress total and by dimension   85.036114   49.751867
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.114E-02   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5147
 eigenvalue spectrum of G is  5.0899  5.0899  0.3645


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.00 KBytes
  max/ min on nodes  :       5767.60       4784.96

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.28: real time   10.33


----------------------------------------- Iteration   99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.1066276E-03  (-0.5827105E-01)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8739734 magnetization 

 Broyden mixing:
  rms(total) = 0.16416E-01    rms(broyden)= 0.16325E-01
  rms(prec ) = 0.16728E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.38704765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10145674
  PAW double counting   =    101791.70514970  -101787.92323935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83290147
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74342649 eV

  energy without entropy =     -941.74342649  energy(sigma->0) =     -941.74342649


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1357671E-02  (-0.1518298E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8738967 magnetization 

 Broyden mixing:
  rms(total) = 0.72663E-02    rms(broyden)= 0.72439E-02
  rms(prec ) = 0.75844E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9705
  0.9705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.43113929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10504107
  PAW double counting   =    101792.29250576  -101788.51171704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.79263020
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74478416 eV

  energy without entropy =     -941.74478416  energy(sigma->0) =     -941.74478416


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.28: real time    0.27
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.34: real time    1.35

 eigenvalue-minimisations  :  5077
 total energy-change (2. order) : 0.9582959E-04  (-0.4329761E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8738240 magnetization 

 Broyden mixing:
  rms(total) = 0.45306E-02    rms(broyden)= 0.45278E-02
  rms(prec ) = 0.47445E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6604
  1.0336  2.2873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.43915067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10581942
  PAW double counting   =    101792.49184237  -101788.71159326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.78476173
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74468833 eV

  energy without entropy =     -941.74468833  energy(sigma->0) =     -941.74468833


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4355
 total energy-change (2. order) : 0.1651996E-04  (-0.2779723E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8738263 magnetization 

 Broyden mixing:
  rms(total) = 0.14694E-02    rms(broyden)= 0.14676E-02
  rms(prec ) = 0.15563E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3653
  2.2433  0.9264  0.9264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.44258234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10616653
  PAW double counting   =    101792.75875484  -101788.97869033
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.78147604
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74467181 eV

  energy without entropy =     -941.74467181  energy(sigma->0) =     -941.74467181


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5599
 total energy-change (2. order) : 0.6392991E-05  (-0.2123096E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737945 magnetization 

 Broyden mixing:
  rms(total) = 0.71015E-03    rms(broyden)= 0.70997E-03
  rms(prec ) = 0.74642E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4140
  2.3328  1.2059  1.2059  0.9113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.44562189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10636511
  PAW double counting   =    101792.76194586  -101788.98184922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77866081
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74466542 eV

  energy without entropy =     -941.74466542  energy(sigma->0) =     -941.74466542


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.32

 eigenvalue-minimisations  :  4907
 total energy-change (2. order) :-0.2901070E-06  (-0.1339428E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737768 magnetization 

 Broyden mixing:
  rms(total) = 0.31181E-03    rms(broyden)= 0.31134E-03
  rms(prec ) = 0.33080E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4235
  2.4934  1.0319  1.0319  1.2802  1.2802

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.44742829
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10645985
  PAW double counting   =    101792.76001927  -101788.97970411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77716795
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74466571 eV

  energy without entropy =     -941.74466571  energy(sigma->0) =     -941.74466571


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration   99(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.28: real time    0.28
  RMM-DIIS:  cpu time    0.63: real time    0.64
    ORTHCH:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.06: real time    0.07
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.16

 eigenvalue-minimisations  :  3061
 total energy-change (2. order) : 0.1215085E-07  (-0.2865048E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737768 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.47524494
  -Hartree energ DENC   =    -17329.44729988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10643757
  PAW double counting   =    101792.78017199  -101788.99969182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77743909
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74466570 eV

  energy without entropy =     -941.74466570  energy(sigma->0) =     -941.74466570


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2383       2 -71.5262       3 -71.5960       4 -71.3397       5 -71.8462
       6 -71.2597       7 -71.2300       8 -71.4960       9 -71.6654      10 -71.3254
      11 -71.7851      12 -71.2503      13 -71.2343      14 -71.5270      15 -71.6287
      16 -71.3446      17 -71.8360      18 -71.2701      19 -71.2864      20 -71.8264
      21 -71.3449      22 -71.2088      23 -71.5969      24 -71.4682      25 -71.3097
      26 -71.8094      27 -71.3307      28 -71.2129      29 -71.6568      30 -71.5024
      31 -71.2883      32 -72.2868      33 -71.3623      34 -71.2050      35 -71.6033
      36 -71.4646      37 -71.4498      38 -71.7968      39 -71.7726      40 -71.5476
      41 -72.1096      42 -71.5343      43 -71.4418      44 -71.7522      45 -71.7893
      46 -71.5587      47 -72.0745      48 -71.5434      49 -71.4559      50 -71.7809
      51 -71.7467      52 -71.5310      53 -72.1462      54 -71.5387      55 -71.4312
      56 -71.7461      57 -71.7318      58 -71.5087      59 -72.1776      60 -71.5090
      61 -71.4246      62 -71.7482      63 -71.7447      64 -71.5150      65 -72.1322
      66 -71.5028      67 -71.4255      68 -71.7530      69 -71.7499      70 -71.5256
      71 -72.1648      72 -71.5150      73 -70.9020      74 -71.2844      75 -71.1967
      76 -70.9962      77 -73.8547      78 -70.9727      79 -44.2987      80 -44.7648
      81 -44.5243      82 -44.4139      83 -45.3012      84 -44.4132      85 -44.3080
      86 -44.5890      87 -44.6036      88 -44.4054      89 -44.9958      90 -44.3726
      91 -44.3061      92 -44.6000      93 -44.6231      94 -44.3939      95 -45.1416
      96 -44.3709      97 -44.8471      98 -45.0443      99 -44.6444     100 -44.6896
     101 -45.0365     102 -44.5744     103 -44.6624     104 -45.1119     105 -44.7816
     106 -44.5647     107 -44.9761     108 -44.7379     109 -86.2679     110 -86.5934
     111 -86.5707     112 -86.3535     113 -86.9237     114 -86.3481     115 -86.2661
     116 -86.6082     117 -86.5966     118 -86.3571     119 -86.8828     120 -86.3421
     121 -86.2627     122 -86.5957     123 -86.5925     124 -86.3656     125 -87.0243
     126 -86.3570     127 -35.7291     128 -37.7702     129 -35.6820     130 -35.6287
     131 -36.4465     132 -35.8836     133 -36.1066
 
 
 
 E-fermi :   2.3152     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2887      2.00000
      3     -36.2208      2.00000
      4     -36.1665      2.00000
      5     -36.1538      2.00000
      6     -36.1379      2.00000
      7     -36.1027      2.00000
      8     -35.9545      2.00000
      9     -35.8970      2.00000
     10     -35.8826      2.00000
     11     -35.8558      2.00000
     12     -35.8168      2.00000
     13     -35.7718      2.00000
     14     -35.7566      2.00000
     15     -35.7465      2.00000
     16     -35.7296      2.00000
     17     -35.7277      2.00000
     18     -35.7170      2.00000
     19     -35.6930      2.00000
     20     -35.6844      2.00000
     21     -35.6583      2.00000
     22     -35.5383      2.00000
     23     -35.5361      2.00000
     24     -35.5287      2.00000
     25     -35.5176      2.00000
     26     -35.4987      2.00000
     27     -35.4966      2.00000
     28     -35.4331      2.00000
     29     -35.4306      2.00000
     30     -35.4232      2.00000
     31     -18.8033      2.00000
     32     -18.6449      2.00000
     33     -18.6055      2.00000
     34     -18.4173      2.00000
     35     -18.3546      2.00000
     36     -18.3155      2.00000
     37     -18.3056      2.00000
     38     -18.2816      2.00000
     39     -18.2393      2.00000
     40     -18.2235      2.00000
     41     -18.0926      2.00000
     42     -18.0781      2.00000
     43     -18.0416      2.00000
     44     -18.0357      2.00000
     45     -18.0203      2.00000
     46     -18.0129      2.00000
     47     -17.9646      2.00000
     48     -17.8846      2.00000
     49     -17.8820      2.00000
     50     -17.7015      2.00000
     51     -17.6135      2.00000
     52     -17.5710      2.00000
     53     -17.5331      2.00000
     54     -17.5009      2.00000
     55     -17.4586      2.00000
     56     -17.4394      2.00000
     57     -17.4159      2.00000
     58     -17.3670      2.00000
     59     -17.3539      2.00000
     60     -17.3485      2.00000
     61     -17.3035      2.00000
     62     -17.2905      2.00000
     63     -17.2804      2.00000
     64     -17.2658      2.00000
     65     -17.2315      2.00000
     66     -17.1986      2.00000
     67     -17.1891      2.00000
     68     -17.1857      2.00000
     69     -17.1744      2.00000
     70     -17.1725      2.00000
     71     -17.1563      2.00000
     72     -17.1337      2.00000
     73     -17.1077      2.00000
     74     -17.0947      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0553      2.00000
     78     -17.0492      2.00000
     79     -17.0488      2.00000
     80     -17.0361      2.00000
     81     -17.0078      2.00000
     82     -17.0033      2.00000
     83     -16.9977      2.00000
     84     -16.9913      2.00000
     85     -16.9736      2.00000
     86     -16.9669      2.00000
     87     -16.9525      2.00000
     88     -16.9485      2.00000
     89     -16.9432      2.00000
     90     -16.9354      2.00000
     91     -16.9077      2.00000
     92     -16.9012      2.00000
     93     -16.8895      2.00000
     94     -16.8851      2.00000
     95     -16.8809      2.00000
     96     -16.8776      2.00000
     97     -16.8641      2.00000
     98     -16.8470      2.00000
     99     -16.8336      2.00000
    100     -16.8265      2.00000
    101     -16.8217      2.00000
    102     -16.8191      2.00000
    103     -16.8176      2.00000
    104     -16.7886      2.00000
    105     -16.7754      2.00000
    106     -16.7691      2.00000
    107     -16.7634      2.00000
    108     -16.7582      2.00000
    109     -16.7552      2.00000
    110     -16.7303      2.00000
    111     -16.7224      2.00000
    112     -16.7072      2.00000
    113     -16.6924      2.00000
    114     -16.6892      2.00000
    115     -16.6872      2.00000
    116     -16.6779      2.00000
    117     -16.6716      2.00000
    118     -16.6659      2.00000
    119     -16.6627      2.00000
    120     -16.6538      2.00000
    121     -16.6369      2.00000
    122     -16.6312      2.00000
    123     -16.6001      2.00000
    124     -16.5959      2.00000
    125     -16.5727      2.00000
    126     -16.5643      2.00000
    127     -16.5558      2.00000
    128     -16.5528      2.00000
    129     -16.5486      2.00000
    130     -16.5389      2.00000
    131     -16.5374      2.00000
    132     -16.4622      2.00000
    133     -16.4579      2.00000
    134     -16.4421      2.00000
    135     -16.4299      2.00000
    136     -16.4248      2.00000
    137     -16.3969      2.00000
    138     -16.3429      2.00000
    139     -16.3400      2.00000
    140     -15.8802      2.00000
    141     -15.7466      2.00000
    142     -15.7416      2.00000
    143     -15.7119      2.00000
    144     -15.5903      2.00000
    145     -15.5622      2.00000
    146     -15.5359      2.00000
    147     -15.4688      2.00000
    148     -15.4296      2.00000
    149     -15.4066      2.00000
    150     -15.3857      2.00000
    151     -15.3772      2.00000
    152     -15.3673      2.00000
    153     -15.3599      2.00000
    154     -15.3517      2.00000
    155     -15.3059      2.00000
    156     -15.2727      2.00000
    157     -15.2673      2.00000
    158     -15.2260      2.00000
    159     -15.2187      2.00000
    160     -15.2086      2.00000
    161     -15.2032      2.00000
    162     -15.1914      2.00000
    163     -15.1791      2.00000
    164     -15.1762      2.00000
    165     -15.1592      2.00000
    166     -15.1524      2.00000
    167     -15.1454      2.00000
    168     -15.1313      2.00000
    169     -15.1256      2.00000
    170     -15.0922      2.00000
    171     -15.0830      2.00000
    172     -15.0691      2.00000
    173     -15.0595      2.00000
    174     -15.0555      2.00000
    175     -15.0257      2.00000
    176     -14.9783      2.00000
    177     -14.9742      2.00000
    178     -14.9676      2.00000
    179     -14.9573      2.00000
    180     -14.9513      2.00000
    181     -14.9471      2.00000
    182     -14.9350      2.00000
    183     -14.9302      2.00000
    184     -14.9275      2.00000
    185     -14.8915      2.00000
    186     -14.8538      2.00000
    187     -14.8495      2.00000
    188     -14.8388      2.00000
    189     -14.8343      2.00000
    190     -14.8334      2.00000
    191     -14.8123      2.00000
    192     -14.7581      2.00000
    193     -14.7538      2.00000
    194     -14.7434      2.00000
    195     -14.7404      2.00000
    196     -14.5686      2.00000
    197     -14.5396      2.00000
    198     -14.4497      2.00000
    199      -6.5023      2.00000
    200      -5.5329      2.00000
    201      -5.2736      2.00000
    202      -5.2260      2.00000
    203      -5.1545      2.00000
    204      -5.1222      2.00000
    205      -4.9765      2.00000
    206      -4.9516      2.00000
    207      -4.9395      2.00000
    208      -4.9247      2.00000
    209      -4.9108      2.00000
    210      -4.8147      2.00000
    211      -4.7361      2.00000
    212      -4.7288      2.00000
    213      -4.6812      2.00000
    214      -4.6713      2.00000
    215      -4.6432      2.00000
    216      -4.5881      2.00000
    217      -4.5869      2.00000
    218      -3.5954      2.00000
    219      -3.3864      2.00000
    220      -3.3282      2.00000
    221      -3.2347      2.00000
    222      -3.1888      2.00000
    223      -3.0929      2.00000
    224      -3.0821      2.00000
    225      -3.0668      2.00000
    226      -3.0429      2.00000
    227      -3.0223      2.00000
    228      -3.0184      2.00000
    229      -2.9827      2.00000
    230      -2.9308      2.00000
    231      -2.9176      2.00000
    232      -2.8908      2.00000
    233      -2.8796      2.00000
    234      -2.8431      2.00000
    235      -2.8329      2.00000
    236      -2.8289      2.00000
    237      -2.8170      2.00000
    238      -2.8136      2.00000
    239      -2.7884      2.00000
    240      -2.7678      2.00000
    241      -2.7529      2.00000
    242      -2.7446      2.00000
    243      -2.7261      2.00000
    244      -2.7119      2.00000
    245      -2.6620      2.00000
    246      -2.6611      2.00000
    247      -2.6399      2.00000
    248      -2.6338      2.00000
    249      -2.6204      2.00000
    250      -2.6126      2.00000
    251      -2.5996      2.00000
    252      -2.5580      2.00000
    253      -2.5482      2.00000
    254      -2.5288      2.00000
    255      -2.5234      2.00000
    256      -2.5215      2.00000
    257      -2.4716      2.00000
    258      -2.4597      2.00000
    259      -2.4411      2.00000
    260      -2.4365      2.00000
    261      -2.3614      2.00000
    262      -2.3543      2.00000
    263      -2.3495      2.00000
    264      -2.3417      2.00000
    265      -2.3325      2.00000
    266      -2.3190      2.00000
    267      -2.2946      2.00000
    268      -2.2921      2.00000
    269      -2.2916      2.00000
    270      -2.2123      2.00000
    271      -2.1943      2.00000
    272      -2.1901      2.00000
    273      -2.1661      2.00000
    274      -2.1644      2.00000
    275      -2.0869      2.00000
    276      -1.9364      2.00000
    277      -1.6294      2.00000
    278      -1.4606      2.00000
    279      -1.3563      2.00000
    280      -1.2833      2.00000
    281      -1.1394      2.00000
    282      -1.0625      2.00000
    283      -1.0424      2.00000
    284      -0.9991      2.00000
    285      -0.9455      2.00000
    286      -0.8985      2.00000
    287      -0.8940      2.00000
    288      -0.8644      2.00000
    289      -0.8407      2.00000
    290      -0.8251      2.00000
    291      -0.7973      2.00000
    292      -0.7485      2.00000
    293      -0.7265      2.00000
    294      -0.7126      2.00000
    295      -0.6992      2.00000
    296      -0.6759      2.00000
    297      -0.6327      2.00000
    298      -0.6199      2.00000
    299      -0.6061      2.00000
    300      -0.5998      2.00000
    301      -0.5794      2.00000
    302      -0.5745      2.00000
    303      -0.5381      2.00000
    304      -0.5230      2.00000
    305      -0.5175      2.00000
    306      -0.5145      2.00000
    307      -0.4555      2.00000
    308      -0.4431      2.00000
    309      -0.4287      2.00000
    310      -0.4179      2.00000
    311      -0.4067      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3850      2.00000
    315      -0.3774      2.00000
    316      -0.3554      2.00000
    317      -0.3078      2.00000
    318      -0.2927      2.00000
    319      -0.2799      2.00000
    320      -0.2755      2.00000
    321      -0.2505      2.00000
    322      -0.2454      2.00000
    323      -0.2381      2.00000
    324      -0.2337      2.00000
    325      -0.1811      2.00000
    326      -0.1783      2.00000
    327      -0.1693      2.00000
    328      -0.1278      2.00000
    329      -0.1163      2.00000
    330      -0.1117      2.00000
    331      -0.1049      2.00000
    332      -0.1007      2.00000
    333      -0.0892      2.00000
    334      -0.0836      2.00000
    335      -0.0339      2.00000
    336      -0.0141      2.00000
    337      -0.0021      2.00000
    338       0.0097      2.00000
    339       0.0931      2.00000
    340       0.1062      2.00000
    341       0.1106      2.00000
    342       0.1234      2.00000
    343       0.1415      2.00000
    344       0.1575      2.00000
    345       0.1964      2.00000
    346       0.2010      2.00000
    347       0.2171      2.00000
    348       0.2237      2.00000
    349       0.2510      2.00000
    350       0.2574      2.00000
    351       0.2666      2.00000
    352       0.2904      2.00000
    353       0.3019      2.00000
    354       0.3169      2.00000
    355       0.3687      2.00000
    356       0.3752      2.00000
    357       0.3983      2.00000
    358       0.4023      2.00000
    359       0.4150      2.00000
    360       0.4300      2.00000
    361       0.4439      2.00000
    362       0.4467      2.00000
    363       0.5163      2.00000
    364       0.5175      2.00000
    365       0.5707      2.00000
    366       0.6488      2.00000
    367       0.6498      2.00000
    368       0.7259      2.00000
    369       0.7770      2.00000
    370       0.8166      2.00000
    371       0.8482      2.00000
    372       0.8796      2.00000
    373       0.8895      2.00000
    374       0.9121      2.00000
    375       0.9499      2.00000
    376       0.9783      2.00000
    377       0.9891      2.00000
    378       1.0093      2.00000
    379       1.0340      2.00000
    380       1.0711      2.00000
    381       1.0987      2.00000
    382       1.1170      2.00000
    383       1.1347      2.00000
    384       1.1435      2.00000
    385       1.1588      2.00000
    386       1.1631      2.00000
    387       1.2151      2.00000
    388       1.2233      2.00000
    389       1.2351      2.00000
    390       1.2441      2.00000
    391       1.2595      2.00000
    392       1.2690      2.00000
    393       1.2762      2.00000
    394       1.2830      2.00000
    395       1.3281      2.00000
    396       1.3382      2.00000
    397       1.3803      2.00000
    398       1.3929      2.00000
    399       1.4226      2.00000
    400       1.4386      2.00000
    401       1.4452      2.00000
    402       1.4573      2.00000
    403       1.4640      2.00000
    404       1.4700      2.00000
    405       1.4799      2.00000
    406       1.4984      2.00000
    407       1.5040      2.00000
    408       1.5394      2.00000
    409       1.5531      2.00000
    410       1.5584      2.00000
    411       1.5776      2.00000
    412       1.5830      2.00000
    413       1.6006      2.00000
    414       1.6096      2.00000
    415       1.6494      2.00000
    416       1.6510      2.00000
    417       1.6634      2.00000
    418       1.6887      2.00000
    419       1.7148      2.00000
    420       1.7442      2.00000
    421       1.7506      2.00000
    422       1.7840      2.00000
    423       1.8064      2.00000
    424       1.8123      2.00000
    425       1.8338      2.00000
    426       1.8789      2.00000
    427       1.9100      2.00000
    428       1.9151      2.00000
    429       1.9238      2.00000
    430       1.9906      2.00000
    431       1.9921      2.00000
    432       2.0119      2.00000
    433       6.8238      0.00000
    434       7.6214      0.00000
    435       7.7389      0.00000
    436       8.0491      0.00000
    437       8.1427      0.00000
    438       8.1876      0.00000
    439       8.2206      0.00000
    440       8.4057      0.00000
    441       8.4579      0.00000
    442       8.5042      0.00000
    443       8.5305      0.00000
    444       8.5558      0.00000
    445       8.5677      0.00000
    446       8.5742      0.00000
    447       8.6094      0.00000
    448       8.6669      0.00000
    449       8.6800      0.00000
    450       8.7117      0.00000
    451       8.7127      0.00000
    452       8.7473      0.00000
    453       8.7660      0.00000
    454       8.7748      0.00000
    455       8.8407      0.00000
    456       8.8449      0.00000
    457       8.8561      0.00000
    458       8.8653      0.00000
    459       8.9032      0.00000
    460       8.9324      0.00000
    461       8.9385      0.00000
    462       8.9531      0.00000
    463       8.9584      0.00000
    464       8.9802      0.00000
    465       8.9844      0.00000
    466       8.9989      0.00000
    467       9.0420      0.00000
    468       9.0723      0.00000
    469       9.1149      0.00000
    470       9.1242      0.00000
    471       9.1427      0.00000
    472       9.1712      0.00000
    473       9.1822      0.00000
    474       9.2051      0.00000
    475       9.2203      0.00000
    476       9.2351      0.00000
    477       9.2667      0.00000
    478       9.2754      0.00000
    479       9.2887      0.00000
    480       9.3072      0.00000
    481       9.3145      0.00000
    482       9.3198      0.00000
    483       9.3336      0.00000
    484       9.3489      0.00000
    485       9.3672      0.00000
    486       9.3868      0.00000
    487       9.4018      0.00000
    488       9.4272      0.00000
    489       9.4444      0.00000
    490       9.4532      0.00000
    491       9.4638      0.00000
    492       9.4777      0.00000
    493       9.4928      0.00000
    494       9.4995      0.00000
    495       9.5130      0.00000
    496       9.5242      0.00000
    497       9.5358      0.00000
    498       9.5510      0.00000
    499       9.5818      0.00000
    500       9.5917      0.00000
    501       9.6009      0.00000
    502       9.6251      0.00000
    503       9.6286      0.00000
    504       9.6503      0.00000
    505       9.6630      0.00000
    506       9.6780      0.00000
    507       9.6807      0.00000
    508       9.6949      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7353      0.00000
    512       9.7488      0.00000
    513       9.7634      0.00000
    514       9.7815      0.00000
    515       9.8015      0.00000
    516       9.8083      0.00000
    517       9.8146      0.00000
    518       9.8378      0.00000
    519       9.8578      0.00000
    520       9.8622      0.00000
    521       9.8764      0.00000
    522       9.8899      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2887      2.00000
      3     -36.2208      2.00000
      4     -36.1665      2.00000
      5     -36.1538      2.00000
      6     -36.1379      2.00000
      7     -36.1027      2.00000
      8     -35.9544      2.00000
      9     -35.8970      2.00000
     10     -35.8826      2.00000
     11     -35.8558      2.00000
     12     -35.8168      2.00000
     13     -35.7718      2.00000
     14     -35.7566      2.00000
     15     -35.7465      2.00000
     16     -35.7296      2.00000
     17     -35.7277      2.00000
     18     -35.7170      2.00000
     19     -35.6930      2.00000
     20     -35.6844      2.00000
     21     -35.6583      2.00000
     22     -35.5383      2.00000
     23     -35.5361      2.00000
     24     -35.5287      2.00000
     25     -35.5176      2.00000
     26     -35.4987      2.00000
     27     -35.4966      2.00000
     28     -35.4331      2.00000
     29     -35.4305      2.00000
     30     -35.4232      2.00000
     31     -18.8264      2.00000
     32     -18.6930      2.00000
     33     -18.5549      2.00000
     34     -18.3721      2.00000
     35     -18.3665      2.00000
     36     -18.3260      2.00000
     37     -18.3160      2.00000
     38     -18.2518      2.00000
     39     -18.2409      2.00000
     40     -18.1949      2.00000
     41     -18.1118      2.00000
     42     -18.1035      2.00000
     43     -18.0475      2.00000
     44     -18.0331      2.00000
     45     -18.0092      2.00000
     46     -17.9932      2.00000
     47     -17.9798      2.00000
     48     -17.9107      2.00000
     49     -17.8520      2.00000
     50     -17.6751      2.00000
     51     -17.6451      2.00000
     52     -17.5400      2.00000
     53     -17.5261      2.00000
     54     -17.5070      2.00000
     55     -17.4782      2.00000
     56     -17.4533      2.00000
     57     -17.3907      2.00000
     58     -17.3743      2.00000
     59     -17.3387      2.00000
     60     -17.3295      2.00000
     61     -17.3170      2.00000
     62     -17.3062      2.00000
     63     -17.2873      2.00000
     64     -17.2332      2.00000
     65     -17.2157      2.00000
     66     -17.2070      2.00000
     67     -17.2019      2.00000
     68     -17.1875      2.00000
     69     -17.1788      2.00000
     70     -17.1655      2.00000
     71     -17.1556      2.00000
     72     -17.1452      2.00000
     73     -17.1222      2.00000
     74     -17.1115      2.00000
     75     -17.0812      2.00000
     76     -17.0698      2.00000
     77     -17.0628      2.00000
     78     -17.0410      2.00000
     79     -17.0377      2.00000
     80     -17.0226      2.00000
     81     -17.0176      2.00000
     82     -17.0094      2.00000
     83     -16.9967      2.00000
     84     -16.9898      2.00000
     85     -16.9803      2.00000
     86     -16.9654      2.00000
     87     -16.9622      2.00000
     88     -16.9551      2.00000
     89     -16.9436      2.00000
     90     -16.9279      2.00000
     91     -16.9189      2.00000
     92     -16.9142      2.00000
     93     -16.8978      2.00000
     94     -16.8934      2.00000
     95     -16.8829      2.00000
     96     -16.8604      2.00000
     97     -16.8541      2.00000
     98     -16.8472      2.00000
     99     -16.8410      2.00000
    100     -16.8230      2.00000
    101     -16.8186      2.00000
    102     -16.8078      2.00000
    103     -16.8067      2.00000
    104     -16.7917      2.00000
    105     -16.7825      2.00000
    106     -16.7724      2.00000
    107     -16.7599      2.00000
    108     -16.7572      2.00000
    109     -16.7460      2.00000
    110     -16.7416      2.00000
    111     -16.7295      2.00000
    112     -16.7116      2.00000
    113     -16.7063      2.00000
    114     -16.7025      2.00000
    115     -16.6908      2.00000
    116     -16.6895      2.00000
    117     -16.6726      2.00000
    118     -16.6689      2.00000
    119     -16.6486      2.00000
    120     -16.6323      2.00000
    121     -16.6248      2.00000
    122     -16.6196      2.00000
    123     -16.5985      2.00000
    124     -16.5879      2.00000
    125     -16.5799      2.00000
    126     -16.5719      2.00000
    127     -16.5669      2.00000
    128     -16.5535      2.00000
    129     -16.5470      2.00000
    130     -16.5368      2.00000
    131     -16.5286      2.00000
    132     -16.4806      2.00000
    133     -16.4656      2.00000
    134     -16.4346      2.00000
    135     -16.4263      2.00000
    136     -16.4022      2.00000
    137     -16.3948      2.00000
    138     -16.3628      2.00000
    139     -16.3352      2.00000
    140     -15.8686      2.00000
    141     -15.7671      2.00000
    142     -15.7497      2.00000
    143     -15.6694      2.00000
    144     -15.5787      2.00000
    145     -15.5504      2.00000
    146     -15.5231      2.00000
    147     -15.4952      2.00000
    148     -15.4559      2.00000
    149     -15.4054      2.00000
    150     -15.3872      2.00000
    151     -15.3760      2.00000
    152     -15.3669      2.00000
    153     -15.3576      2.00000
    154     -15.3403      2.00000
    155     -15.3007      2.00000
    156     -15.2885      2.00000
    157     -15.2768      2.00000
    158     -15.2448      2.00000
    159     -15.2148      2.00000
    160     -15.2072      2.00000
    161     -15.2011      2.00000
    162     -15.1955      2.00000
    163     -15.1892      2.00000
    164     -15.1799      2.00000
    165     -15.1728      2.00000
    166     -15.1666      2.00000
    167     -15.1489      2.00000
    168     -15.1382      2.00000
    169     -15.1083      2.00000
    170     -15.0943      2.00000
    171     -15.0770      2.00000
    172     -15.0681      2.00000
    173     -15.0487      2.00000
    174     -15.0400      2.00000
    175     -15.0312      2.00000
    176     -15.0078      2.00000
    177     -14.9959      2.00000
    178     -14.9856      2.00000
    179     -14.9772      2.00000
    180     -14.9547      2.00000
    181     -14.9347      2.00000
    182     -14.9213      2.00000
    183     -14.9109      2.00000
    184     -14.8949      2.00000
    185     -14.8815      2.00000
    186     -14.8676      2.00000
    187     -14.8557      2.00000
    188     -14.8458      2.00000
    189     -14.8262      2.00000
    190     -14.8213      2.00000
    191     -14.7908      2.00000
    192     -14.7666      2.00000
    193     -14.7539      2.00000
    194     -14.7348      2.00000
    195     -14.7219      2.00000
    196     -14.5566      2.00000
    197     -14.5297      2.00000
    198     -14.4528      2.00000
    199      -6.5102      2.00000
    200      -5.4247      2.00000
    201      -5.3364      2.00000
    202      -5.2465      2.00000
    203      -5.0853      2.00000
    204      -5.0769      2.00000
    205      -4.9947      2.00000
    206      -4.9769      2.00000
    207      -4.9516      2.00000
    208      -4.9295      2.00000
    209      -4.8829      2.00000
    210      -4.8026      2.00000
    211      -4.7882      2.00000
    212      -4.7451      2.00000
    213      -4.6980      2.00000
    214      -4.6778      2.00000
    215      -4.6646      2.00000
    216      -4.6020      2.00000
    217      -4.5339      2.00000
    218      -3.7221      2.00000
    219      -3.4755      2.00000
    220      -3.3787      2.00000
    221      -3.2580      2.00000
    222      -3.2067      2.00000
    223      -3.1522      2.00000
    224      -3.1337      2.00000
    225      -3.1079      2.00000
    226      -3.0919      2.00000
    227      -3.0593      2.00000
    228      -3.0140      2.00000
    229      -3.0012      2.00000
    230      -2.9588      2.00000
    231      -2.9579      2.00000
    232      -2.9455      2.00000
    233      -2.9351      2.00000
    234      -2.9009      2.00000
    235      -2.8540      2.00000
    236      -2.8348      2.00000
    237      -2.7936      2.00000
    238      -2.7723      2.00000
    239      -2.7685      2.00000
    240      -2.7374      2.00000
    241      -2.7284      2.00000
    242      -2.7206      2.00000
    243      -2.7048      2.00000
    244      -2.6973      2.00000
    245      -2.6901      2.00000
    246      -2.6691      2.00000
    247      -2.6453      2.00000
    248      -2.6332      2.00000
    249      -2.6210      2.00000
    250      -2.5908      2.00000
    251      -2.5829      2.00000
    252      -2.5793      2.00000
    253      -2.5653      2.00000
    254      -2.5309      2.00000
    255      -2.5114      2.00000
    256      -2.4879      2.00000
    257      -2.4803      2.00000
    258      -2.4430      2.00000
    259      -2.4160      2.00000
    260      -2.3914      2.00000
    261      -2.3868      2.00000
    262      -2.3726      2.00000
    263      -2.3429      2.00000
    264      -2.3332      2.00000
    265      -2.2914      2.00000
    266      -2.2820      2.00000
    267      -2.2525      2.00000
    268      -2.2173      2.00000
    269      -2.2006      2.00000
    270      -2.1882      2.00000
    271      -2.1749      2.00000
    272      -2.1476      2.00000
    273      -2.1197      2.00000
    274      -2.0811      2.00000
    275      -2.0226      2.00000
    276      -1.9385      2.00000
    277      -1.6220      2.00000
    278      -1.4940      2.00000
    279      -1.2224      2.00000
    280      -1.1464      2.00000
    281      -1.0899      2.00000
    282      -1.0390      2.00000
    283      -1.0055      2.00000
    284      -0.9909      2.00000
    285      -0.9597      2.00000
    286      -0.8684      2.00000
    287      -0.8512      2.00000
    288      -0.8397      2.00000
    289      -0.8086      2.00000
    290      -0.7830      2.00000
    291      -0.7707      2.00000
    292      -0.7424      2.00000
    293      -0.7329      2.00000
    294      -0.7195      2.00000
    295      -0.6923      2.00000
    296      -0.6828      2.00000
    297      -0.6748      2.00000
    298      -0.6386      2.00000
    299      -0.6213      2.00000
    300      -0.6072      2.00000
    301      -0.5860      2.00000
    302      -0.5583      2.00000
    303      -0.5513      2.00000
    304      -0.5455      2.00000
    305      -0.5310      2.00000
    306      -0.4900      2.00000
    307      -0.4631      2.00000
    308      -0.4590      2.00000
    309      -0.4453      2.00000
    310      -0.4260      2.00000
    311      -0.4050      2.00000
    312      -0.3799      2.00000
    313      -0.3686      2.00000
    314      -0.3641      2.00000
    315      -0.3450      2.00000
    316      -0.3342      2.00000
    317      -0.3062      2.00000
    318      -0.3019      2.00000
    319      -0.2897      2.00000
    320      -0.2826      2.00000
    321      -0.2618      2.00000
    322      -0.2348      2.00000
    323      -0.2307      2.00000
    324      -0.2241      2.00000
    325      -0.2179      2.00000
    326      -0.1948      2.00000
    327      -0.1805      2.00000
    328      -0.1649      2.00000
    329      -0.1570      2.00000
    330      -0.1342      2.00000
    331      -0.1185      2.00000
    332      -0.1180      2.00000
    333      -0.0853      2.00000
    334      -0.0742      2.00000
    335      -0.0520      2.00000
    336      -0.0243      2.00000
    337       0.0016      2.00000
    338       0.0101      2.00000
    339       0.0302      2.00000
    340       0.0423      2.00000
    341       0.0619      2.00000
    342       0.0765      2.00000
    343       0.0859      2.00000
    344       0.1209      2.00000
    345       0.1514      2.00000
    346       0.1755      2.00000
    347       0.2049      2.00000
    348       0.2142      2.00000
    349       0.2279      2.00000
    350       0.2342      2.00000
    351       0.2589      2.00000
    352       0.2793      2.00000
    353       0.3043      2.00000
    354       0.3309      2.00000
    355       0.3458      2.00000
    356       0.3788      2.00000
    357       0.4110      2.00000
    358       0.4220      2.00000
    359       0.4616      2.00000
    360       0.4752      2.00000
    361       0.4894      2.00000
    362       0.5316      2.00000
    363       0.5472      2.00000
    364       0.5584      2.00000
    365       0.6525      2.00000
    366       0.6726      2.00000
    367       0.6819      2.00000
    368       0.7031      2.00000
    369       0.7207      2.00000
    370       0.7523      2.00000
    371       0.8309      2.00000
    372       0.8582      2.00000
    373       0.9080      2.00000
    374       0.9217      2.00000
    375       0.9744      2.00000
    376       1.0083      2.00000
    377       1.0142      2.00000
    378       1.0468      2.00000
    379       1.0549      2.00000
    380       1.0910      2.00000
    381       1.1055      2.00000
    382       1.1157      2.00000
    383       1.1584      2.00000
    384       1.1640      2.00000
    385       1.1919      2.00000
    386       1.2003      2.00000
    387       1.2209      2.00000
    388       1.2376      2.00000
    389       1.2526      2.00000
    390       1.2654      2.00000
    391       1.2731      2.00000
    392       1.2867      2.00000
    393       1.2897      2.00000
    394       1.3203      2.00000
    395       1.3374      2.00000
    396       1.3474      2.00000
    397       1.3678      2.00000
    398       1.3769      2.00000
    399       1.3994      2.00000
    400       1.4017      2.00000
    401       1.4156      2.00000
    402       1.4329      2.00000
    403       1.4438      2.00000
    404       1.4712      2.00000
    405       1.4720      2.00000
    406       1.4827      2.00000
    407       1.4985      2.00000
    408       1.5100      2.00000
    409       1.5138      2.00000
    410       1.5444      2.00000
    411       1.5521      2.00000
    412       1.5700      2.00000
    413       1.5999      2.00000
    414       1.6124      2.00000
    415       1.6145      2.00000
    416       1.6262      2.00000
    417       1.6489      2.00000
    418       1.6519      2.00000
    419       1.6954      2.00000
    420       1.6985      2.00000
    421       1.7152      2.00000
    422       1.7457      2.00000
    423       1.7664      2.00000
    424       1.7862      2.00000
    425       1.7999      2.00000
    426       1.8224      2.00000
    427       1.8315      2.00000
    428       1.8776      2.00000
    429       1.9334      2.00000
    430       1.9675      2.00000
    431       1.9915      2.00000
    432       2.0461      2.00000
    433       7.2497      0.00000
    434       7.9438      0.00000
    435       8.0066      0.00000
    436       8.0744      0.00000
    437       8.0818      0.00000
    438       8.1602      0.00000
    439       8.2339      0.00000
    440       8.3528      0.00000
    441       8.4045      0.00000
    442       8.4408      0.00000
    443       8.4727      0.00000
    444       8.5159      0.00000
    445       8.5719      0.00000
    446       8.5959      0.00000
    447       8.6141      0.00000
    448       8.6286      0.00000
    449       8.6620      0.00000
    450       8.6716      0.00000
    451       8.7158      0.00000
    452       8.7435      0.00000
    453       8.7692      0.00000
    454       8.7994      0.00000
    455       8.8188      0.00000
    456       8.8279      0.00000
    457       8.8637      0.00000
    458       8.8872      0.00000
    459       8.9082      0.00000
    460       8.9117      0.00000
    461       8.9506      0.00000
    462       8.9834      0.00000
    463       8.9980      0.00000
    464       9.0045      0.00000
    465       9.0304      0.00000
    466       9.0442      0.00000
    467       9.0738      0.00000
    468       9.0915      0.00000
    469       9.1079      0.00000
    470       9.1238      0.00000
    471       9.1478      0.00000
    472       9.1635      0.00000
    473       9.1793      0.00000
    474       9.2037      0.00000
    475       9.2168      0.00000
    476       9.2291      0.00000
    477       9.2360      0.00000
    478       9.2573      0.00000
    479       9.2613      0.00000
    480       9.2712      0.00000
    481       9.3017      0.00000
    482       9.3147      0.00000
    483       9.3303      0.00000
    484       9.3392      0.00000
    485       9.3641      0.00000
    486       9.3745      0.00000
    487       9.3966      0.00000
    488       9.4036      0.00000
    489       9.4138      0.00000
    490       9.4196      0.00000
    491       9.4378      0.00000
    492       9.4424      0.00000
    493       9.4640      0.00000
    494       9.4763      0.00000
    495       9.5000      0.00000
    496       9.5112      0.00000
    497       9.5280      0.00000
    498       9.5377      0.00000
    499       9.5515      0.00000
    500       9.5682      0.00000
    501       9.5759      0.00000
    502       9.6005      0.00000
    503       9.6065      0.00000
    504       9.6159      0.00000
    505       9.6237      0.00000
    506       9.6372      0.00000
    507       9.6431      0.00000
    508       9.6604      0.00000
    509       9.6773      0.00000
    510       9.6861      0.00000
    511       9.7046      0.00000
    512       9.7110      0.00000
    513       9.7123      0.00000
    514       9.7343      0.00000
    515       9.7679      0.00000
    516       9.7845      0.00000
    517       9.8068      0.00000
    518       9.8195      0.00000
    519       9.8404      0.00000
    520       9.8523      0.00000
    521       9.8552      0.00000
    522       9.8831      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2887      2.00000
      3     -36.2208      2.00000
      4     -36.1665      2.00000
      5     -36.1538      2.00000
      6     -36.1379      2.00000
      7     -36.1027      2.00000
      8     -35.9544      2.00000
      9     -35.8970      2.00000
     10     -35.8826      2.00000
     11     -35.8558      2.00000
     12     -35.8168      2.00000
     13     -35.7718      2.00000
     14     -35.7566      2.00000
     15     -35.7465      2.00000
     16     -35.7296      2.00000
     17     -35.7277      2.00000
     18     -35.7170      2.00000
     19     -35.6930      2.00000
     20     -35.6844      2.00000
     21     -35.6583      2.00000
     22     -35.5383      2.00000
     23     -35.5361      2.00000
     24     -35.5287      2.00000
     25     -35.5176      2.00000
     26     -35.4987      2.00000
     27     -35.4966      2.00000
     28     -35.4331      2.00000
     29     -35.4305      2.00000
     30     -35.4232      2.00000
     31     -18.8335      2.00000
     32     -18.6497      2.00000
     33     -18.5979      2.00000
     34     -18.3744      2.00000
     35     -18.3614      2.00000
     36     -18.3269      2.00000
     37     -18.3083      2.00000
     38     -18.2622      2.00000
     39     -18.2255      2.00000
     40     -18.2075      2.00000
     41     -18.1168      2.00000
     42     -18.1025      2.00000
     43     -18.0401      2.00000
     44     -18.0281      2.00000
     45     -18.0158      2.00000
     46     -17.9930      2.00000
     47     -17.9833      2.00000
     48     -17.9158      2.00000
     49     -17.8494      2.00000
     50     -17.6551      2.00000
     51     -17.6280      2.00000
     52     -17.5727      2.00000
     53     -17.5252      2.00000
     54     -17.4871      2.00000
     55     -17.4675      2.00000
     56     -17.4349      2.00000
     57     -17.4218      2.00000
     58     -17.3936      2.00000
     59     -17.3580      2.00000
     60     -17.3321      2.00000
     61     -17.3154      2.00000
     62     -17.2995      2.00000
     63     -17.2685      2.00000
     64     -17.2226      2.00000
     65     -17.2204      2.00000
     66     -17.2131      2.00000
     67     -17.2092      2.00000
     68     -17.1934      2.00000
     69     -17.1835      2.00000
     70     -17.1695      2.00000
     71     -17.1640      2.00000
     72     -17.1321      2.00000
     73     -17.1200      2.00000
     74     -17.1019      2.00000
     75     -17.0789      2.00000
     76     -17.0681      2.00000
     77     -17.0561      2.00000
     78     -17.0440      2.00000
     79     -17.0353      2.00000
     80     -17.0263      2.00000
     81     -17.0136      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9863      2.00000
     85     -16.9749      2.00000
     86     -16.9687      2.00000
     87     -16.9645      2.00000
     88     -16.9601      2.00000
     89     -16.9517      2.00000
     90     -16.9373      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8925      2.00000
     94     -16.8860      2.00000
     95     -16.8772      2.00000
     96     -16.8650      2.00000
     97     -16.8542      2.00000
     98     -16.8436      2.00000
     99     -16.8419      2.00000
    100     -16.8254      2.00000
    101     -16.8212      2.00000
    102     -16.8124      2.00000
    103     -16.7912      2.00000
    104     -16.7888      2.00000
    105     -16.7851      2.00000
    106     -16.7762      2.00000
    107     -16.7670      2.00000
    108     -16.7549      2.00000
    109     -16.7476      2.00000
    110     -16.7386      2.00000
    111     -16.7345      2.00000
    112     -16.7217      2.00000
    113     -16.7088      2.00000
    114     -16.6964      2.00000
    115     -16.6940      2.00000
    116     -16.6877      2.00000
    117     -16.6790      2.00000
    118     -16.6602      2.00000
    119     -16.6447      2.00000
    120     -16.6349      2.00000
    121     -16.6257      2.00000
    122     -16.6139      2.00000
    123     -16.5938      2.00000
    124     -16.5926      2.00000
    125     -16.5765      2.00000
    126     -16.5682      2.00000
    127     -16.5644      2.00000
    128     -16.5523      2.00000
    129     -16.5462      2.00000
    130     -16.5372      2.00000
    131     -16.5274      2.00000
    132     -16.4891      2.00000
    133     -16.4648      2.00000
    134     -16.4344      2.00000
    135     -16.4294      2.00000
    136     -16.3991      2.00000
    137     -16.3953      2.00000
    138     -16.3621      2.00000
    139     -16.3347      2.00000
    140     -15.8638      2.00000
    141     -15.7609      2.00000
    142     -15.7300      2.00000
    143     -15.6878      2.00000
    144     -15.5943      2.00000
    145     -15.5601      2.00000
    146     -15.5341      2.00000
    147     -15.4960      2.00000
    148     -15.4367      2.00000
    149     -15.4078      2.00000
    150     -15.3927      2.00000
    151     -15.3811      2.00000
    152     -15.3751      2.00000
    153     -15.3466      2.00000
    154     -15.3271      2.00000
    155     -15.3159      2.00000
    156     -15.2865      2.00000
    157     -15.2663      2.00000
    158     -15.2391      2.00000
    159     -15.2215      2.00000
    160     -15.2138      2.00000
    161     -15.1977      2.00000
    162     -15.1949      2.00000
    163     -15.1838      2.00000
    164     -15.1778      2.00000
    165     -15.1732      2.00000
    166     -15.1613      2.00000
    167     -15.1581      2.00000
    168     -15.1359      2.00000
    169     -15.1093      2.00000
    170     -15.0962      2.00000
    171     -15.0765      2.00000
    172     -15.0674      2.00000
    173     -15.0472      2.00000
    174     -15.0401      2.00000
    175     -15.0261      2.00000
    176     -15.0039      2.00000
    177     -14.9981      2.00000
    178     -14.9898      2.00000
    179     -14.9745      2.00000
    180     -14.9585      2.00000
    181     -14.9341      2.00000
    182     -14.9226      2.00000
    183     -14.9104      2.00000
    184     -14.8926      2.00000
    185     -14.8880      2.00000
    186     -14.8665      2.00000
    187     -14.8549      2.00000
    188     -14.8400      2.00000
    189     -14.8302      2.00000
    190     -14.8214      2.00000
    191     -14.7892      2.00000
    192     -14.7638      2.00000
    193     -14.7572      2.00000
    194     -14.7344      2.00000
    195     -14.7228      2.00000
    196     -14.5569      2.00000
    197     -14.5294      2.00000
    198     -14.4528      2.00000
    199      -6.5081      2.00000
    200      -5.4224      2.00000
    201      -5.3086      2.00000
    202      -5.2914      2.00000
    203      -5.0870      2.00000
    204      -5.0729      2.00000
    205      -4.9865      2.00000
    206      -4.9619      2.00000
    207      -4.9559      2.00000
    208      -4.9349      2.00000
    209      -4.8804      2.00000
    210      -4.7988      2.00000
    211      -4.7892      2.00000
    212      -4.7490      2.00000
    213      -4.7029      2.00000
    214      -4.6743      2.00000
    215      -4.6640      2.00000
    216      -4.6026      2.00000
    217      -4.5346      2.00000
    218      -3.6671      2.00000
    219      -3.4852      2.00000
    220      -3.4003      2.00000
    221      -3.2741      2.00000
    222      -3.2476      2.00000
    223      -3.1946      2.00000
    224      -3.1385      2.00000
    225      -3.0890      2.00000
    226      -3.0677      2.00000
    227      -3.0469      2.00000
    228      -3.0059      2.00000
    229      -2.9836      2.00000
    230      -2.9724      2.00000
    231      -2.9637      2.00000
    232      -2.9569      2.00000
    233      -2.9175      2.00000
    234      -2.9070      2.00000
    235      -2.8598      2.00000
    236      -2.8255      2.00000
    237      -2.7995      2.00000
    238      -2.7912      2.00000
    239      -2.7665      2.00000
    240      -2.7351      2.00000
    241      -2.7275      2.00000
    242      -2.7203      2.00000
    243      -2.7106      2.00000
    244      -2.6992      2.00000
    245      -2.6900      2.00000
    246      -2.6845      2.00000
    247      -2.6486      2.00000
    248      -2.6231      2.00000
    249      -2.6168      2.00000
    250      -2.5876      2.00000
    251      -2.5741      2.00000
    252      -2.5669      2.00000
    253      -2.5527      2.00000
    254      -2.5365      2.00000
    255      -2.5109      2.00000
    256      -2.4927      2.00000
    257      -2.4749      2.00000
    258      -2.4439      2.00000
    259      -2.4170      2.00000
    260      -2.3866      2.00000
    261      -2.3834      2.00000
    262      -2.3714      2.00000
    263      -2.3417      2.00000
    264      -2.3275      2.00000
    265      -2.3072      2.00000
    266      -2.2817      2.00000
    267      -2.2498      2.00000
    268      -2.2171      2.00000
    269      -2.1978      2.00000
    270      -2.1833      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1217      2.00000
    274      -2.0837      2.00000
    275      -2.0198      2.00000
    276      -1.9402      2.00000
    277      -1.6220      2.00000
    278      -1.4511      2.00000
    279      -1.2243      2.00000
    280      -1.1651      2.00000
    281      -1.0976      2.00000
    282      -1.0680      2.00000
    283      -0.9968      2.00000
    284      -0.9885      2.00000
    285      -0.9580      2.00000
    286      -0.8745      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8020      2.00000
    290      -0.7895      2.00000
    291      -0.7680      2.00000
    292      -0.7439      2.00000
    293      -0.7380      2.00000
    294      -0.7249      2.00000
    295      -0.6890      2.00000
    296      -0.6737      2.00000
    297      -0.6578      2.00000
    298      -0.6429      2.00000
    299      -0.6313      2.00000
    300      -0.6209      2.00000
    301      -0.5985      2.00000
    302      -0.5607      2.00000
    303      -0.5487      2.00000
    304      -0.5441      2.00000
    305      -0.5368      2.00000
    306      -0.4925      2.00000
    307      -0.4772      2.00000
    308      -0.4512      2.00000
    309      -0.4490      2.00000
    310      -0.4219      2.00000
    311      -0.3907      2.00000
    312      -0.3860      2.00000
    313      -0.3804      2.00000
    314      -0.3623      2.00000
    315      -0.3387      2.00000
    316      -0.3224      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2778      2.00000
    321      -0.2678      2.00000
    322      -0.2418      2.00000
    323      -0.2350      2.00000
    324      -0.2253      2.00000
    325      -0.2126      2.00000
    326      -0.2048      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1169      2.00000
    332      -0.1147      2.00000
    333      -0.0830      2.00000
    334      -0.0682      2.00000
    335      -0.0412      2.00000
    336      -0.0156      2.00000
    337      -0.0056      2.00000
    338       0.0140      2.00000
    339       0.0206      2.00000
    340       0.0497      2.00000
    341       0.0646      2.00000
    342       0.0730      2.00000
    343       0.0777      2.00000
    344       0.1374      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2029      2.00000
    348       0.2079      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2541      2.00000
    352       0.2784      2.00000
    353       0.3063      2.00000
    354       0.3352      2.00000
    355       0.3412      2.00000
    356       0.3847      2.00000
    357       0.4055      2.00000
    358       0.4307      2.00000
    359       0.4493      2.00000
    360       0.4804      2.00000
    361       0.4918      2.00000
    362       0.5187      2.00000
    363       0.5508      2.00000
    364       0.5606      2.00000
    365       0.6515      2.00000
    366       0.6810      2.00000
    367       0.6978      2.00000
    368       0.7100      2.00000
    369       0.7249      2.00000
    370       0.7508      2.00000
    371       0.8328      2.00000
    372       0.8604      2.00000
    373       0.9087      2.00000
    374       0.9499      2.00000
    375       0.9545      2.00000
    376       1.0014      2.00000
    377       1.0071      2.00000
    378       1.0405      2.00000
    379       1.0586      2.00000
    380       1.0912      2.00000
    381       1.1037      2.00000
    382       1.1287      2.00000
    383       1.1430      2.00000
    384       1.1506      2.00000
    385       1.1780      2.00000
    386       1.2149      2.00000
    387       1.2202      2.00000
    388       1.2438      2.00000
    389       1.2477      2.00000
    390       1.2603      2.00000
    391       1.2647      2.00000
    392       1.2885      2.00000
    393       1.3031      2.00000
    394       1.3268      2.00000
    395       1.3344      2.00000
    396       1.3465      2.00000
    397       1.3741      2.00000
    398       1.3791      2.00000
    399       1.3875      2.00000
    400       1.4127      2.00000
    401       1.4172      2.00000
    402       1.4329      2.00000
    403       1.4443      2.00000
    404       1.4540      2.00000
    405       1.4689      2.00000
    406       1.4843      2.00000
    407       1.4946      2.00000
    408       1.5076      2.00000
    409       1.5205      2.00000
    410       1.5347      2.00000
    411       1.5560      2.00000
    412       1.5804      2.00000
    413       1.5912      2.00000
    414       1.6099      2.00000
    415       1.6216      2.00000
    416       1.6270      2.00000
    417       1.6459      2.00000
    418       1.6648      2.00000
    419       1.6871      2.00000
    420       1.7055      2.00000
    421       1.7223      2.00000
    422       1.7472      2.00000
    423       1.7615      2.00000
    424       1.7873      2.00000
    425       1.8035      2.00000
    426       1.8218      2.00000
    427       1.8325      2.00000
    428       1.8771      2.00000
    429       1.9327      2.00000
    430       1.9680      2.00000
    431       1.9900      2.00000
    432       2.0450      2.00000
    433       7.2570      0.00000
    434       7.8720      0.00000
    435       8.0149      0.00000
    436       8.0979      0.00000
    437       8.1029      0.00000
    438       8.1415      0.00000
    439       8.2884      0.00000
    440       8.3786      0.00000
    441       8.3864      0.00000
    442       8.4410      0.00000
    443       8.4660      0.00000
    444       8.5054      0.00000
    445       8.5341      0.00000
    446       8.5805      0.00000
    447       8.6313      0.00000
    448       8.6465      0.00000
    449       8.6791      0.00000
    450       8.7105      0.00000
    451       8.7438      0.00000
    452       8.7478      0.00000
    453       8.7570      0.00000
    454       8.7802      0.00000
    455       8.8207      0.00000
    456       8.8413      0.00000
    457       8.8732      0.00000
    458       8.8911      0.00000
    459       8.9153      0.00000
    460       8.9228      0.00000
    461       8.9391      0.00000
    462       8.9467      0.00000
    463       8.9895      0.00000
    464       9.0086      0.00000
    465       9.0361      0.00000
    466       9.0370      0.00000
    467       9.0614      0.00000
    468       9.0832      0.00000
    469       9.1057      0.00000
    470       9.1243      0.00000
    471       9.1387      0.00000
    472       9.1456      0.00000
    473       9.1657      0.00000
    474       9.1800      0.00000
    475       9.1955      0.00000
    476       9.2186      0.00000
    477       9.2281      0.00000
    478       9.2499      0.00000
    479       9.2732      0.00000
    480       9.2882      0.00000
    481       9.2980      0.00000
    482       9.3065      0.00000
    483       9.3277      0.00000
    484       9.3425      0.00000
    485       9.3609      0.00000
    486       9.3648      0.00000
    487       9.3809      0.00000
    488       9.3834      0.00000
    489       9.4038      0.00000
    490       9.4221      0.00000
    491       9.4386      0.00000
    492       9.4466      0.00000
    493       9.4631      0.00000
    494       9.4950      0.00000
    495       9.5052      0.00000
    496       9.5204      0.00000
    497       9.5279      0.00000
    498       9.5546      0.00000
    499       9.5558      0.00000
    500       9.5618      0.00000
    501       9.5769      0.00000
    502       9.5914      0.00000
    503       9.5966      0.00000
    504       9.6127      0.00000
    505       9.6268      0.00000
    506       9.6336      0.00000
    507       9.6399      0.00000
    508       9.6523      0.00000
    509       9.6712      0.00000
    510       9.6925      0.00000
    511       9.6949      0.00000
    512       9.7173      0.00000
    513       9.7235      0.00000
    514       9.7421      0.00000
    515       9.7571      0.00000
    516       9.7724      0.00000
    517       9.8143      0.00000
    518       9.8263      0.00000
    519       9.8451      0.00000
    520       9.8591      0.00000
    521       9.8608      0.00000
    522       9.8853      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4161      2.00000
      2     -36.2887      2.00000
      3     -36.2208      2.00000
      4     -36.1665      2.00000
      5     -36.1538      2.00000
      6     -36.1379      2.00000
      7     -36.1027      2.00000
      8     -35.9544      2.00000
      9     -35.8970      2.00000
     10     -35.8826      2.00000
     11     -35.8558      2.00000
     12     -35.8168      2.00000
     13     -35.7718      2.00000
     14     -35.7566      2.00000
     15     -35.7465      2.00000
     16     -35.7296      2.00000
     17     -35.7277      2.00000
     18     -35.7170      2.00000
     19     -35.6930      2.00000
     20     -35.6844      2.00000
     21     -35.6583      2.00000
     22     -35.5383      2.00000
     23     -35.5361      2.00000
     24     -35.5287      2.00000
     25     -35.5176      2.00000
     26     -35.4987      2.00000
     27     -35.4966      2.00000
     28     -35.4331      2.00000
     29     -35.4305      2.00000
     30     -35.4232      2.00000
     31     -18.8107      2.00000
     32     -18.6546      2.00000
     33     -18.6133      2.00000
     34     -18.3793      2.00000
     35     -18.3699      2.00000
     36     -18.3344      2.00000
     37     -18.2938      2.00000
     38     -18.2694      2.00000
     39     -18.2377      2.00000
     40     -18.2054      2.00000
     41     -18.1141      2.00000
     42     -18.1001      2.00000
     43     -18.0396      2.00000
     44     -18.0374      2.00000
     45     -18.0176      2.00000
     46     -17.9975      2.00000
     47     -17.9776      2.00000
     48     -17.9082      2.00000
     49     -17.8509      2.00000
     50     -17.6715      2.00000
     51     -17.5777      2.00000
     52     -17.5540      2.00000
     53     -17.5279      2.00000
     54     -17.5197      2.00000
     55     -17.4825      2.00000
     56     -17.4121      2.00000
     57     -17.3970      2.00000
     58     -17.3756      2.00000
     59     -17.3510      2.00000
     60     -17.3345      2.00000
     61     -17.3184      2.00000
     62     -17.3136      2.00000
     63     -17.2882      2.00000
     64     -17.2379      2.00000
     65     -17.2147      2.00000
     66     -17.2136      2.00000
     67     -17.2066      2.00000
     68     -17.1908      2.00000
     69     -17.1755      2.00000
     70     -17.1747      2.00000
     71     -17.1615      2.00000
     72     -17.1377      2.00000
     73     -17.1264      2.00000
     74     -17.1114      2.00000
     75     -17.0858      2.00000
     76     -17.0735      2.00000
     77     -17.0632      2.00000
     78     -17.0414      2.00000
     79     -17.0349      2.00000
     80     -17.0213      2.00000
     81     -17.0144      2.00000
     82     -17.0092      2.00000
     83     -16.9978      2.00000
     84     -16.9821      2.00000
     85     -16.9717      2.00000
     86     -16.9650      2.00000
     87     -16.9540      2.00000
     88     -16.9531      2.00000
     89     -16.9466      2.00000
     90     -16.9295      2.00000
     91     -16.9235      2.00000
     92     -16.9160      2.00000
     93     -16.9021      2.00000
     94     -16.8945      2.00000
     95     -16.8843      2.00000
     96     -16.8651      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8279      2.00000
    101     -16.8212      2.00000
    102     -16.8038      2.00000
    103     -16.7922      2.00000
    104     -16.7856      2.00000
    105     -16.7788      2.00000
    106     -16.7750      2.00000
    107     -16.7680      2.00000
    108     -16.7635      2.00000
    109     -16.7421      2.00000
    110     -16.7345      2.00000
    111     -16.7278      2.00000
    112     -16.7177      2.00000
    113     -16.7077      2.00000
    114     -16.6978      2.00000
    115     -16.6974      2.00000
    116     -16.6789      2.00000
    117     -16.6755      2.00000
    118     -16.6701      2.00000
    119     -16.6490      2.00000
    120     -16.6396      2.00000
    121     -16.6226      2.00000
    122     -16.6147      2.00000
    123     -16.5959      2.00000
    124     -16.5908      2.00000
    125     -16.5833      2.00000
    126     -16.5696      2.00000
    127     -16.5645      2.00000
    128     -16.5501      2.00000
    129     -16.5434      2.00000
    130     -16.5398      2.00000
    131     -16.5308      2.00000
    132     -16.4831      2.00000
    133     -16.4663      2.00000
    134     -16.4308      2.00000
    135     -16.4284      2.00000
    136     -16.3987      2.00000
    137     -16.3982      2.00000
    138     -16.3633      2.00000
    139     -16.3341      2.00000
    140     -15.8849      2.00000
    141     -15.7440      2.00000
    142     -15.7265      2.00000
    143     -15.6799      2.00000
    144     -15.5904      2.00000
    145     -15.5609      2.00000
    146     -15.5449      2.00000
    147     -15.4759      2.00000
    148     -15.4544      2.00000
    149     -15.4096      2.00000
    150     -15.4071      2.00000
    151     -15.3692      2.00000
    152     -15.3561      2.00000
    153     -15.3431      2.00000
    154     -15.3334      2.00000
    155     -15.3216      2.00000
    156     -15.2897      2.00000
    157     -15.2736      2.00000
    158     -15.2404      2.00000
    159     -15.2182      2.00000
    160     -15.2071      2.00000
    161     -15.2026      2.00000
    162     -15.1955      2.00000
    163     -15.1899      2.00000
    164     -15.1745      2.00000
    165     -15.1702      2.00000
    166     -15.1666      2.00000
    167     -15.1609      2.00000
    168     -15.1309      2.00000
    169     -15.1097      2.00000
    170     -15.0929      2.00000
    171     -15.0817      2.00000
    172     -15.0690      2.00000
    173     -15.0469      2.00000
    174     -15.0422      2.00000
    175     -15.0242      2.00000
    176     -15.0075      2.00000
    177     -14.9965      2.00000
    178     -14.9829      2.00000
    179     -14.9774      2.00000
    180     -14.9581      2.00000
    181     -14.9343      2.00000
    182     -14.9207      2.00000
    183     -14.9136      2.00000
    184     -14.8897      2.00000
    185     -14.8868      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8457      2.00000
    189     -14.8269      2.00000
    190     -14.8201      2.00000
    191     -14.7907      2.00000
    192     -14.7666      2.00000
    193     -14.7550      2.00000
    194     -14.7347      2.00000
    195     -14.7239      2.00000
    196     -14.5562      2.00000
    197     -14.5288      2.00000
    198     -14.4533      2.00000
    199      -6.5030      2.00000
    200      -5.4317      2.00000
    201      -5.3416      2.00000
    202      -5.2437      2.00000
    203      -5.0802      2.00000
    204      -5.0784      2.00000
    205      -4.9858      2.00000
    206      -4.9709      2.00000
    207      -4.9641      2.00000
    208      -4.9325      2.00000
    209      -4.8776      2.00000
    210      -4.7980      2.00000
    211      -4.7916      2.00000
    212      -4.7484      2.00000
    213      -4.7076      2.00000
    214      -4.6745      2.00000
    215      -4.6598      2.00000
    216      -4.5997      2.00000
    217      -4.5355      2.00000
    218      -3.6680      2.00000
    219      -3.4419      2.00000
    220      -3.3963      2.00000
    221      -3.2776      2.00000
    222      -3.2396      2.00000
    223      -3.1623      2.00000
    224      -3.1059      2.00000
    225      -3.0997      2.00000
    226      -3.0808      2.00000
    227      -3.0773      2.00000
    228      -3.0130      2.00000
    229      -2.9963      2.00000
    230      -2.9767      2.00000
    231      -2.9577      2.00000
    232      -2.9272      2.00000
    233      -2.9177      2.00000
    234      -2.9014      2.00000
    235      -2.8659      2.00000
    236      -2.8282      2.00000
    237      -2.8141      2.00000
    238      -2.7825      2.00000
    239      -2.7605      2.00000
    240      -2.7479      2.00000
    241      -2.7457      2.00000
    242      -2.7264      2.00000
    243      -2.7153      2.00000
    244      -2.7045      2.00000
    245      -2.6958      2.00000
    246      -2.6676      2.00000
    247      -2.6601      2.00000
    248      -2.6312      2.00000
    249      -2.6141      2.00000
    250      -2.5919      2.00000
    251      -2.5780      2.00000
    252      -2.5637      2.00000
    253      -2.5566      2.00000
    254      -2.5505      2.00000
    255      -2.5108      2.00000
    256      -2.4902      2.00000
    257      -2.4759      2.00000
    258      -2.4408      2.00000
    259      -2.4135      2.00000
    260      -2.3969      2.00000
    261      -2.3859      2.00000
    262      -2.3739      2.00000
    263      -2.3404      2.00000
    264      -2.3343      2.00000
    265      -2.2976      2.00000
    266      -2.2811      2.00000
    267      -2.2525      2.00000
    268      -2.2213      2.00000
    269      -2.2020      2.00000
    270      -2.1853      2.00000
    271      -2.1809      2.00000
    272      -2.1464      2.00000
    273      -2.1193      2.00000
    274      -2.0787      2.00000
    275      -2.0170      2.00000
    276      -1.9390      2.00000
    277      -1.6231      2.00000
    278      -1.5195      2.00000
    279      -1.2276      2.00000
    280      -1.1337      2.00000
    281      -1.0889      2.00000
    282      -1.0430      2.00000
    283      -0.9767      2.00000
    284      -0.9690      2.00000
    285      -0.9535      2.00000
    286      -0.9076      2.00000
    287      -0.8690      2.00000
    288      -0.8204      2.00000
    289      -0.8052      2.00000
    290      -0.7867      2.00000
    291      -0.7673      2.00000
    292      -0.7620      2.00000
    293      -0.7214      2.00000
    294      -0.7160      2.00000
    295      -0.6953      2.00000
    296      -0.6837      2.00000
    297      -0.6749      2.00000
    298      -0.6499      2.00000
    299      -0.6286      2.00000
    300      -0.6227      2.00000
    301      -0.6088      2.00000
    302      -0.5576      2.00000
    303      -0.5484      2.00000
    304      -0.5364      2.00000
    305      -0.5199      2.00000
    306      -0.4907      2.00000
    307      -0.4694      2.00000
    308      -0.4569      2.00000
    309      -0.4452      2.00000
    310      -0.4243      2.00000
    311      -0.3811      2.00000
    312      -0.3796      2.00000
    313      -0.3751      2.00000
    314      -0.3575      2.00000
    315      -0.3473      2.00000
    316      -0.3201      2.00000
    317      -0.3099      2.00000
    318      -0.2967      2.00000
    319      -0.2887      2.00000
    320      -0.2771      2.00000
    321      -0.2652      2.00000
    322      -0.2492      2.00000
    323      -0.2379      2.00000
    324      -0.2244      2.00000
    325      -0.2140      2.00000
    326      -0.2081      2.00000
    327      -0.1798      2.00000
    328      -0.1670      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1238      2.00000
    332      -0.1130      2.00000
    333      -0.0879      2.00000
    334      -0.0645      2.00000
    335      -0.0587      2.00000
    336      -0.0132      2.00000
    337       0.0061      2.00000
    338       0.0109      2.00000
    339       0.0270      2.00000
    340       0.0475      2.00000
    341       0.0755      2.00000
    342       0.0818      2.00000
    343       0.0872      2.00000
    344       0.1214      2.00000
    345       0.1592      2.00000
    346       0.1680      2.00000
    347       0.1988      2.00000
    348       0.2144      2.00000
    349       0.2221      2.00000
    350       0.2430      2.00000
    351       0.2525      2.00000
    352       0.2793      2.00000
    353       0.3028      2.00000
    354       0.3359      2.00000
    355       0.3482      2.00000
    356       0.3842      2.00000
    357       0.4066      2.00000
    358       0.4241      2.00000
    359       0.4548      2.00000
    360       0.4768      2.00000
    361       0.4920      2.00000
    362       0.5268      2.00000
    363       0.5512      2.00000
    364       0.5558      2.00000
    365       0.6507      2.00000
    366       0.6551      2.00000
    367       0.6798      2.00000
    368       0.7067      2.00000
    369       0.7230      2.00000
    370       0.8072      2.00000
    371       0.8279      2.00000
    372       0.8683      2.00000
    373       0.9090      2.00000
    374       0.9190      2.00000
    375       0.9557      2.00000
    376       0.9975      2.00000
    377       1.0221      2.00000
    378       1.0474      2.00000
    379       1.0503      2.00000
    380       1.0764      2.00000
    381       1.0878      2.00000
    382       1.1042      2.00000
    383       1.1457      2.00000
    384       1.1724      2.00000
    385       1.1963      2.00000
    386       1.2095      2.00000
    387       1.2257      2.00000
    388       1.2427      2.00000
    389       1.2490      2.00000
    390       1.2574      2.00000
    391       1.2731      2.00000
    392       1.2825      2.00000
    393       1.2936      2.00000
    394       1.3269      2.00000
    395       1.3403      2.00000
    396       1.3477      2.00000
    397       1.3736      2.00000
    398       1.3939      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4171      2.00000
    402       1.4312      2.00000
    403       1.4331      2.00000
    404       1.4649      2.00000
    405       1.4723      2.00000
    406       1.4804      2.00000
    407       1.5092      2.00000
    408       1.5145      2.00000
    409       1.5227      2.00000
    410       1.5330      2.00000
    411       1.5565      2.00000
    412       1.5740      2.00000
    413       1.5977      2.00000
    414       1.6089      2.00000
    415       1.6161      2.00000
    416       1.6245      2.00000
    417       1.6460      2.00000
    418       1.6655      2.00000
    419       1.6923      2.00000
    420       1.7007      2.00000
    421       1.7142      2.00000
    422       1.7367      2.00000
    423       1.7662      2.00000
    424       1.7807      2.00000
    425       1.8051      2.00000
    426       1.8211      2.00000
    427       1.8387      2.00000
    428       1.8722      2.00000
    429       1.9339      2.00000
    430       1.9679      2.00000
    431       1.9915      2.00000
    432       2.0453      2.00000
    433       7.2118      0.00000
    434       7.9338      0.00000
    435       7.9907      0.00000
    436       8.0620      0.00000
    437       8.1156      0.00000
    438       8.1386      0.00000
    439       8.2741      0.00000
    440       8.3364      0.00000
    441       8.4028      0.00000
    442       8.4708      0.00000
    443       8.4906      0.00000
    444       8.5121      0.00000
    445       8.5645      0.00000
    446       8.6007      0.00000
    447       8.6096      0.00000
    448       8.6373      0.00000
    449       8.6665      0.00000
    450       8.6945      0.00000
    451       8.7139      0.00000
    452       8.7407      0.00000
    453       8.7697      0.00000
    454       8.7995      0.00000
    455       8.8271      0.00000
    456       8.8437      0.00000
    457       8.8557      0.00000
    458       8.8787      0.00000
    459       8.8987      0.00000
    460       8.9444      0.00000
    461       8.9584      0.00000
    462       8.9752      0.00000
    463       8.9952      0.00000
    464       9.0166      0.00000
    465       9.0312      0.00000
    466       9.0456      0.00000
    467       9.0555      0.00000
    468       9.0963      0.00000
    469       9.1130      0.00000
    470       9.1417      0.00000
    471       9.1498      0.00000
    472       9.1635      0.00000
    473       9.1880      0.00000
    474       9.1983      0.00000
    475       9.2146      0.00000
    476       9.2246      0.00000
    477       9.2353      0.00000
    478       9.2406      0.00000
    479       9.2552      0.00000
    480       9.2643      0.00000
    481       9.2971      0.00000
    482       9.3078      0.00000
    483       9.3346      0.00000
    484       9.3445      0.00000
    485       9.3584      0.00000
    486       9.3676      0.00000
    487       9.3732      0.00000
    488       9.3891      0.00000
    489       9.4042      0.00000
    490       9.4083      0.00000
    491       9.4314      0.00000
    492       9.4348      0.00000
    493       9.4656      0.00000
    494       9.4769      0.00000
    495       9.4943      0.00000
    496       9.5215      0.00000
    497       9.5395      0.00000
    498       9.5492      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5860      0.00000
    502       9.5985      0.00000
    503       9.6019      0.00000
    504       9.6153      0.00000
    505       9.6273      0.00000
    506       9.6481      0.00000
    507       9.6562      0.00000
    508       9.6639      0.00000
    509       9.6857      0.00000
    510       9.7008      0.00000
    511       9.7064      0.00000
    512       9.7163      0.00000
    513       9.7228      0.00000
    514       9.7409      0.00000
    515       9.7623      0.00000
    516       9.7808      0.00000
    517       9.7986      0.00000
    518       9.8087      0.00000
    519       9.8261      0.00000
    520       9.8531      0.00000
    521       9.8621      0.00000
    522       9.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.310  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.512   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.543  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.07: real time    0.07
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.45: real time    0.45
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.17967-16756.72507-15822.03848     4.57668     1.32427   -50.65821
  Hartree  5566.08945  5664.11071  6099.24798     3.99730     4.03343   -25.11413
  E(xc)   -4054.10408 -4053.41176 -4049.04395     0.13922    -0.23857    -0.10237
  Local   -1895.46852 -2172.57485 -3467.77725    -4.98436   -10.79804    70.73136
  n-local -2183.69075 -2182.97649 -2200.13813     0.16571     1.03643    -0.84651
  augment  1164.24678  1163.48466  1164.42189    -0.28258     0.17873     0.46977
  Kinetic 15141.75014 15124.46272 15062.59621    -6.11819     3.19195     5.36371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45316   -49.72661   -48.82823    -2.50621    -1.27181    -0.15638
  in kB     -47.38104   -48.62631   -47.74781    -2.45076    -1.24367    -0.15292
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.589E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.327E-03 -.318E-03 -.295E-04
   0.973E+02 0.558E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.199E+02 -.823E+01 0.266E+02   0.708E-03 0.788E-03 -.450E-03
   0.107E+03 0.800E+01 0.913E+02   -.125E+03 0.221E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.901E-03 0.866E-04 -.213E-03
   -.889E+02 0.414E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   -.168E-03 -.243E-03 -.575E-04
   -.113E+03 0.367E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.193E+02 0.888E+01 -.272E+02   0.102E-02 0.598E-03 -.112E-03
   -.902E+02 -.103E+01 -.993E+02   0.107E+03 -.955E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.105E-05 -.151E-03 -.213E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.923E+00 0.199E+02 0.265E+02   -.123E-03 -.172E-03 -.754E-04
   -.544E+02 0.758E+02 0.996E+02   0.578E+02 -.964E+02 -.127E+03   -.331E+01 0.206E+02 0.272E+02   -.737E-03 0.955E-04 -.470E-03
   -.649E+02 0.899E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.596E+00 0.201E+02 0.250E+02   0.748E-03 -.367E-04 -.177E-04
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.105E+01 -.196E+02 -.267E+02   -.613E-03 -.844E-04 -.865E-04
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.326E+01 -.207E+02 -.275E+02   -.977E-03 0.157E-03 -.106E-03
   0.450E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.402E+00 -.197E+02 -.275E+02   -.413E-03 -.379E-03 -.288E-03
   -.417E+02 -.821E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.975E+01 0.270E+02   -.118E-03 -.578E-03 -.207E-03
   -.361E+02 -.838E+02 0.993E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.930E+01 0.279E+02   -.966E-04 0.641E-03 0.237E-03
   -.435E+02 -.929E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.820E+01 0.266E+02   -.142E-03 -.832E-03 -.400E-03
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.130E+03   0.171E+02 0.752E+01 -.271E+02   -.749E-05 -.211E-03 -.707E-04
   0.559E+02 0.713E+02 -.992E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.646E+01 -.289E+02   0.138E-02 0.387E-02 0.155E-02
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.851E+01 -.279E+02   0.555E-04 0.379E-03 -.251E-04
   -.913E+02 -.552E+01 0.101E+03   0.108E+03 -.373E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.220E-03 -.385E-03 -.293E-03
   -.996E+02 -.105E+01 0.987E+02   0.116E+03 -.848E+01 -.128E+03   -.162E+02 0.953E+01 0.288E+02   -.272E-03 0.111E-03 -.271E-03
   -.909E+02 -.124E+01 0.104E+03   0.108E+03 -.839E+01 -.131E+03   -.167E+02 0.963E+01 0.265E+02   -.533E-03 -.258E-03 0.239E-03
   0.856E+02 0.112E+01 -.102E+03   -.102E+03 0.941E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.399E-04 -.306E-03 -.286E-03
   0.903E+02 0.214E+01 -.918E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.436E-03 -.317E-04 -.302E-03
   0.843E+02 0.656E+01 -.101E+03   -.100E+03 0.328E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.192E-03 -.248E-03 0.101E-03
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.981E+02 -.127E+03   0.718E-01 -.199E+02 0.272E+02   -.491E-03 -.536E-04 -.113E-03
   0.573E+02 -.829E+02 0.996E+02   -.573E+02 0.103E+03 -.128E+03   0.561E-02 -.196E+02 0.283E+02   -.575E-04 -.115E-03 -.290E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.190E+00 -.196E+02 0.265E+02   0.195E-03 0.778E-05 0.257E-03
   -.446E+02 0.752E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.364E-03 -.157E-03 -.242E-03
   -.512E+02 0.811E+02 -.842E+02   0.483E+02 -.101E+03 0.110E+03   0.291E+01 0.196E+02 -.254E+02   0.640E-03 -.433E-03 -.474E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.715E+00 0.200E+02 -.280E+02   -.441E-03 -.235E-03 0.352E-03
   0.434E+02 0.843E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.805E-04 -.574E-04 -.313E-03
   0.525E+02 0.622E+02 0.109E+03   -.677E+02 -.717E+02 -.136E+03   0.152E+02 0.941E+01 0.261E+02   -.144E-05 -.446E-03 0.113E-02
   0.469E+02 0.816E+02 0.988E+02   -.643E+02 -.920E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   -.456E-04 -.772E-03 0.503E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.942E+01 -.268E+02   -.929E-04 0.992E-04 -.527E-03
   -.496E+02 -.805E+02 -.104E+03   0.677E+02 0.895E+02 0.129E+03   -.181E+02 -.902E+01 -.255E+02   0.198E-03 -.740E-03 -.199E-03
   -.416E+02 -.850E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.326E-04 0.127E-02 -.439E-03
   -.643E+02 -.237E+02 -.191E+01   0.901E+02 0.429E+02 0.234E+01   -.258E+02 -.192E+02 -.423E+00   -.447E-03 -.241E-03 -.178E-03
   -.730E+02 -.269E+02 -.123E+02   0.989E+02 0.459E+02 0.138E+02   -.259E+02 -.190E+02 -.153E+01   0.271E-03 -.800E-03 -.223E-03
   -.625E+02 -.251E+02 -.759E+00   0.885E+02 0.443E+02 0.136E+01   -.260E+02 -.191E+02 -.597E+00   0.359E-03 0.294E-03 0.810E-03
   0.616E+02 0.240E+02 0.227E+01   -.874E+02 -.429E+02 -.284E+01   0.258E+02 0.190E+02 0.569E+00   -.392E-03 -.418E-03 -.106E-03
   0.743E+02 0.193E+02 0.702E-01   -.979E+02 -.411E+02 -.492E+00   0.236E+02 0.218E+02 0.419E+00   0.904E-03 -.100E-02 -.413E-03
   0.650E+02 0.229E+02 0.425E+01   -.907E+02 -.419E+02 -.438E+01   0.257E+02 0.191E+02 0.132E+00   0.128E-03 0.113E-03 -.118E-05
   0.524E+02 -.415E+02 -.173E+01   -.819E+02 0.542E+02 0.191E+01   0.295E+02 -.127E+02 -.189E+00   0.140E-03 -.360E-03 -.388E-03
   0.533E+02 -.371E+02 -.586E+01   -.828E+02 0.508E+02 0.567E+01   0.294E+02 -.137E+02 0.190E+00   -.400E-04 -.937E-03 -.134E-03
   0.505E+02 -.522E+02 0.152E+01   -.798E+02 0.650E+02 -.920E+00   0.293E+02 -.129E+02 -.603E+00   -.335E-03 0.778E-04 0.986E-04
   -.524E+02 0.459E+02 0.168E+01   0.817E+02 -.586E+02 -.198E+01   -.293E+02 0.127E+02 0.291E+00   0.162E-03 -.312E-03 -.239E-03
   -.590E+02 0.229E+02 0.587E+01   0.897E+02 -.345E+02 -.640E+01   -.307E+02 0.116E+02 0.536E+00   0.377E-03 0.764E-03 0.232E-03
   -.523E+02 0.422E+02 0.351E+01   0.817E+02 -.550E+02 -.354E+01   -.294E+02 0.128E+02 0.298E-01   -.345E-03 -.316E-03 0.345E-03
   0.115E+02 0.665E+02 0.448E+01   -.779E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.404E+00   -.422E-03 0.132E-04 -.284E-03
   0.120E+02 0.705E+02 0.378E+01   -.758E+01 -.102E+03 -.459E+01   -.438E+01 0.317E+02 0.805E+00   -.531E-03 0.345E-04 -.179E-03
   0.912E+01 0.708E+02 0.123E+02   -.541E+01 -.103E+03 -.129E+02   -.372E+01 0.320E+02 0.671E+00   -.619E-03 -.633E-03 -.780E-04
   -.953E+01 -.691E+02 -.713E+01   0.606E+01 0.101E+03 0.784E+01   0.346E+01 -.320E+02 -.715E+00   -.435E-03 -.388E-04 -.122E-03
   0.149E+02 -.558E+02 -.545E+01   -.224E+02 0.870E+02 0.568E+01   0.751E+01 -.312E+02 -.226E+00   0.461E-04 0.304E-03 -.228E-03
   -.111E+02 -.658E+02 -.330E+01   0.740E+01 0.975E+02 0.406E+01   0.374E+01 -.318E+02 -.753E+00   -.181E-03 -.482E-03 0.411E-03
   -.860E+02 0.133E+02 0.622E+01   0.114E+03 0.147E+01 -.732E+01   -.285E+02 -.148E+02 0.109E+01   -.210E-03 -.294E-03 -.422E-03
   -.842E+02 0.811E+01 0.172E+02   0.112E+03 0.731E+01 -.202E+02   -.282E+02 -.154E+02 0.307E+01   0.113E-03 -.226E-03 0.505E-03
   -.875E+02 0.177E+02 0.632E+01   0.116E+03 -.282E+01 -.705E+01   -.285E+02 -.149E+02 0.723E+00   -.133E-03 -.449E-03 -.326E-03
   0.864E+02 -.133E+02 -.439E+01   -.115E+03 -.137E+01 0.426E+01   0.286E+02 0.147E+02 0.132E+00   -.171E-03 -.312E-03 0.435E-05
   0.668E+02 0.104E+02 -.217E+02   -.930E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.238E+01   0.356E-04 -.119E-05 0.230E-03
   0.853E+02 -.122E+02 0.202E+01   -.114E+03 -.259E+01 -.201E+01   0.285E+02 0.148E+02 -.912E-02   -.733E-04 -.170E-03 0.513E-03
   0.318E+02 -.810E+02 0.525E+01   -.588E+02 0.982E+02 -.627E+01   0.270E+02 -.172E+02 0.102E+01   -.255E-03 -.126E-03 -.335E-03
   0.304E+02 -.792E+02 0.631E+01   -.576E+02 0.964E+02 -.872E+01   0.272E+02 -.172E+02 0.241E+01   -.631E-04 -.156E-03 0.583E-03
   0.322E+02 -.870E+02 0.490E+01   -.595E+02 0.104E+03 -.551E+01   0.273E+02 -.175E+02 0.607E+00   0.840E-04 -.194E-03 0.142E-03
   -.331E+02 0.821E+02 -.248E+01   0.602E+02 -.996E+02 0.208E+01   -.271E+02 0.175E+02 0.405E+00   -.258E-03 -.415E-04 0.121E-03
   -.559E+02 0.514E+02 -.179E+01   0.841E+02 -.649E+02 0.272E+01   -.282E+02 0.135E+02 -.935E+00   0.472E-03 -.204E-03 -.121E-03
   -.321E+02 0.799E+02 0.126E+01   0.592E+02 -.971E+02 -.123E+01   -.271E+02 0.172E+02 -.351E-01   -.254E-03 -.268E-04 0.238E-03
   0.548E+02 0.674E+02 -.297E+01   -.562E+02 -.994E+02 0.311E+01   0.140E+01 0.320E+02 -.136E+00   -.160E-04 -.128E-03 -.129E-03
   0.640E+02 0.689E+02 -.930E+01   -.664E+02 -.101E+03 0.947E+01   0.234E+01 0.321E+02 -.172E+00   0.149E-03 -.435E-03 -.683E-03
   0.532E+02 0.641E+02 -.102E+02   -.544E+02 -.961E+02 0.122E+02   0.127E+01 0.320E+02 -.202E+01   0.224E-04 -.228E-04 0.975E-03
   -.518E+02 -.672E+02 0.941E+01   0.531E+02 0.992E+02 -.115E+02   -.132E+01 -.320E+02 0.210E+01   -.884E-04 -.255E-03 -.270E-03
   -.410E+02 -.670E+02 0.246E+02   0.413E+02 0.990E+02 -.300E+02   -.280E+00 -.320E+02 0.539E+01   0.740E-03 0.784E-03 -.143E-02
   -.546E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.120E+02   -.143E+01 -.321E+02 0.128E+01   -.171E-04 -.296E-03 -.228E-03
   -.783E-01 0.211E+00 0.310E+02   0.253E+00 0.251E+00 -.639E+02   -.176E+00 -.464E+00 0.329E+02   -.853E-04 -.212E-03 -.373E-03
   -.341E+01 -.295E+01 0.198E+02   0.535E+01 0.757E+01 -.527E+02   -.194E+01 -.461E+01 0.329E+02   0.797E-03 0.102E-02 0.152E-02
   0.222E+01 0.270E+01 0.518E+02   -.204E+01 -.201E+01 -.846E+02   -.174E+00 -.690E+00 0.328E+02   0.217E-03 0.257E-03 -.138E-02
   -.559E+00 -.218E-01 0.279E+02   0.100E+01 0.917E+00 -.608E+02   -.445E+00 -.894E+00 0.329E+02   -.534E-04 -.101E-04 -.345E-03
   0.401E+02 0.906E+02 0.720E+00   -.507E+02 -.120E+03 -.226E+02   0.106E+02 0.293E+02 0.219E+02   0.776E-03 0.194E-02 0.243E-02
   0.413E+00 -.355E-01 0.354E+02   -.301E+00 0.599E+00 -.682E+02   -.114E+00 -.565E+00 0.329E+02   -.216E-04 -.137E-03 0.274E-03
   0.107E+03 0.464E+02 0.446E+01   -.105E+03 -.472E+02 -.435E+01   -.191E+01 0.811E+00 -.107E+00   0.272E-04 -.927E-04 -.378E-03
   0.100E+03 0.348E+02 -.262E+02   -.984E+02 -.358E+02 0.249E+02   -.189E+01 0.967E+00 0.130E+01   0.267E-03 0.148E-03 -.687E-04
   0.115E+03 0.545E+02 0.208E+02   -.113E+03 -.552E+02 -.199E+02   -.186E+01 0.723E+00 -.893E+00   -.320E-04 -.252E-03 0.662E-04
   -.108E+03 -.484E+02 -.498E+01   0.106E+03 0.491E+02 0.452E+01   0.199E+01 -.753E+00 0.463E+00   0.792E-04 0.167E-03 -.329E-03
   -.120E+03 -.793E+02 -.103E+02   0.117E+03 0.781E+02 0.102E+02   0.308E+01 0.119E+01 0.906E-01   0.164E-04 -.265E-04 -.634E-04
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.468E+02 -.175E+02   0.200E+01 -.789E+00 -.561E+00   0.276E-04 -.898E-05 0.551E-03
   -.964E+02 0.691E+02 0.500E+01   0.961E+02 -.670E+02 -.497E+01   0.341E+00 -.208E+01 -.337E-01   0.150E-04 -.283E-04 -.396E-03
   -.954E+02 0.661E+02 -.161E+02   0.952E+02 -.642E+02 0.151E+02   0.233E+00 -.183E+01 0.936E+00   0.489E-04 0.229E-03 -.239E-03
   -.979E+02 0.785E+02 0.281E+02   0.978E+02 -.765E+02 -.273E+02   0.124E+00 -.205E+01 -.764E+00   0.364E-03 0.170E-03 0.321E-03
   0.917E+02 -.703E+02 -.202E+01   -.914E+02 0.682E+02 0.182E+01   -.298E+00 0.212E+01 0.197E+00   -.108E-03 -.443E-04 -.161E-03
   0.108E+03 -.371E+02 -.523E+01   -.105E+03 0.353E+02 0.545E+01   -.222E+01 0.182E+01 -.216E+00   -.380E-03 0.320E-03 -.151E-03
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.677E+02 -.132E+02   -.302E+00 0.213E+01 -.550E+00   0.714E-04 -.280E-05 0.456E-03
   -.117E+02 -.118E+03 0.620E+01   0.100E+02 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.129E+00   0.290E-04 -.627E-05 -.375E-03
   -.101E+02 -.117E+03 -.154E+02   0.869E+01 0.116E+03 0.149E+02   0.145E+01 0.143E+01 0.596E+00   0.177E-03 0.188E-03 -.657E-04
   -.726E+01 -.120E+03 0.358E+02   0.565E+01 0.119E+03 -.347E+02   0.162E+01 0.121E+01 -.104E+01   -.618E-04 0.287E-03 0.233E-03
   0.132E+02 0.112E+03 -.490E+01   -.115E+02 -.111E+03 0.451E+01   -.164E+01 -.129E+01 0.396E+00   0.148E-03 -.446E-04 -.185E-03
   -.540E+02 0.106E+03 -.806E+01   0.528E+02 -.104E+03 0.790E+01   0.124E+01 -.260E+01 0.159E+00   -.193E-03 0.887E-04 -.739E-04
   0.116E+02 0.117E+03 0.127E+02   -.992E+01 -.116E+03 -.122E+02   -.164E+01 -.129E+01 -.464E+00   -.318E-04 0.102E-04 0.483E-03
   0.645E+01 0.560E+01 -.708E+02   -.626E+01 -.550E+01 0.703E+02   -.191E+00 -.102E+00 0.518E+00   -.138E-03 -.961E-04 0.414E-04
   -.671E+01 -.161E+02 -.296E+02   0.643E+01 0.156E+02 0.306E+02   0.289E+00 0.428E+00 -.994E+00   0.317E-03 -.639E-03 -.101E-03
   0.280E+01 -.713E+00 -.449E+02   -.274E+01 0.688E+00 0.453E+02   -.588E-01 0.198E-01 -.425E+00   -.719E-04 0.413E-04 0.723E-05
   -.559E+00 0.972E+01 0.364E+02   0.674E+00 -.953E+01 -.372E+02   -.112E+00 -.199E+00 0.817E+00   -.460E-04 -.201E-03 0.236E-03
   0.105E+01 -.441E+01 0.652E+02   -.143E+01 0.456E+01 -.643E+02   0.376E+00 -.150E+00 -.888E+00   -.143E-03 0.950E-04 -.284E-03
   -.187E+01 -.353E+00 0.587E+02   0.184E+01 0.364E+00 -.586E+02   0.249E-01 -.118E-01 -.151E+00   -.108E-06 0.230E-04 0.323E-04
   0.384E+01 -.581E+00 -.599E+02   -.374E+01 0.553E+00 0.598E+02   -.101E+00 0.244E-01 0.170E+00   -.815E-06 0.981E-05 -.595E-03
   0.111E+02 -.151E+02 -.639E+02   -.113E+02 0.149E+02 0.631E+02   0.199E+00 0.192E+00 0.757E+00   -.117E-04 -.132E-03 -.216E-03
   0.429E+01 -.282E+01 -.377E+02   -.425E+01 0.279E+01 0.386E+02   -.368E-01 0.176E-01 -.833E+00   0.357E-04 -.218E-03 0.875E-03
   -.346E+01 0.397E+01 0.444E+02   0.344E+01 -.392E+01 -.448E+02   0.211E-01 -.537E-01 0.436E+00   -.513E-04 0.551E-04 -.518E-03
   -.285E+01 0.219E+02 0.306E+02   0.308E+01 -.218E+02 -.315E+02   -.229E+00 -.820E-01 0.938E+00   -.127E-05 -.156E-03 -.164E-03
   -.525E+01 -.286E+01 0.700E+02   0.509E+01 0.285E+01 -.695E+02   0.157E+00 0.129E-01 -.531E+00   -.131E-03 0.827E-04 0.877E-03
   0.102E+02 0.414E+02 0.222E+01   -.113E+02 -.407E+02 -.204E+01   0.102E+01 -.742E+00 -.177E+00   -.895E-04 -.158E-03 -.217E-03
   0.127E+02 0.392E+02 0.454E+01   -.137E+02 -.386E+02 -.463E+01   0.975E+00 -.651E+00 0.918E-01   -.403E-04 0.837E-04 -.737E-05
   0.841E+01 0.457E+02 0.336E+01   -.937E+01 -.449E+02 -.286E+01   0.958E+00 -.768E+00 -.510E+00   -.232E-03 0.778E-04 0.161E-03
   -.748E+01 -.426E+02 -.106E+01   0.846E+01 0.418E+02 0.863E+00   -.984E+00 0.824E+00 0.196E+00   -.126E-03 -.196E-03 -.111E-03
   -.175E+02 -.295E+02 -.723E+01   0.193E+02 0.285E+02 0.706E+01   -.185E+01 0.101E+01 0.178E+00   0.889E-04 0.194E-03 -.123E-03
   -.101E+02 -.406E+02 0.304E+01   0.111E+02 0.398E+02 -.263E+01   -.103E+01 0.786E+00 -.411E+00   -.119E-03 -.218E-04 0.265E-03
   -.411E+02 -.129E+02 0.179E+01   0.409E+02 0.116E+02 -.169E+01   0.155E+00 0.125E+01 -.104E+00   -.591E-04 0.214E-04 -.212E-03
   -.431E+02 -.171E+02 0.166E+01   0.428E+02 0.157E+02 -.216E+01   0.282E+00 0.133E+01 0.504E+00   0.103E-03 -.133E-03 0.644E-04
   -.442E+02 -.126E+02 0.920E+00   0.439E+02 0.115E+02 -.288E+00   0.276E+00 0.104E+01 -.634E+00   -.550E-04 -.154E-03 0.193E-03
   0.399E+02 0.132E+02 -.427E+00   -.397E+02 -.120E+02 0.473E+00   -.217E+00 -.126E+01 -.420E-01   -.482E-04 0.984E-04 -.946E-04
   0.455E+02 -.379E+01 -.200E+01   -.456E+02 0.588E+01 0.211E+01   0.734E-01 -.209E+01 -.107E+00   -.662E-04 -.178E-03 -.234E-03
   0.410E+02 0.128E+02 0.280E+01   -.408E+02 -.114E+02 -.244E+01   -.183E+00 -.134E+01 -.372E+00   -.739E-04 -.283E-04 0.257E-03
   0.313E+02 -.285E+02 0.187E+00   -.301E+02 0.290E+02 -.170E-01   -.112E+01 -.531E+00 -.168E+00   -.518E-04 -.624E-04 -.257E-03
   0.324E+02 -.295E+02 -.648E+01   -.316E+02 0.298E+02 0.618E+01   -.811E+00 -.344E+00 0.301E+00   -.677E-04 -.248E-03 -.118E-03
   0.297E+02 -.360E+02 0.320E+01   -.285E+02 0.365E+02 -.251E+01   -.116E+01 -.501E+00 -.695E+00   0.954E-04 -.208E-04 0.124E-03
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.286E+02 -.157E+01   0.121E+01 0.552E+00 0.184E+00   -.151E-03 -.402E-04 -.742E-04
   -.166E+02 0.150E+02 0.110E+02   0.165E+02 -.152E+02 -.884E+01   0.133E+00 0.202E+00 -.214E+01   0.421E-03 0.718E-03 0.370E-03
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.119E+01 0.436E+00 -.415E+00   0.364E-04 -.128E-03 0.251E-03
   0.804E+00 0.166E+01 -.747E+02   -.912E+00 -.184E+01 0.825E+02   0.109E+00 0.188E+00 -.786E+01   0.103E-04 -.180E-06 -.316E-04
   0.132E+01 -.158E+01 -.777E+02   -.992E+00 0.294E+01 0.858E+02   -.336E+00 -.137E+01 -.799E+01   0.324E-04 0.679E-04 0.328E-05
   0.138E+00 0.830E+00 -.749E+02   -.159E+00 -.952E+00 0.828E+02   0.188E-01 0.118E+00 -.785E+01   0.567E-05 -.991E-05 0.241E-04
   0.318E+00 0.875E+00 -.751E+02   -.362E+00 -.976E+00 0.830E+02   0.422E-01 0.978E-01 -.785E+01   0.355E-05 -.168E-04 -.295E-04
   -.778E+01 -.120E+02 0.247E+02   0.936E+01 0.161E+02 -.274E+02   -.158E+01 -.411E+01 0.270E+01   0.171E-06 -.556E-04 0.125E-03
   0.507E+00 0.169E+01 -.735E+02   -.550E+00 -.191E+01 0.813E+02   0.447E-01 0.212E+00 -.783E+01   0.179E-04 0.107E-04 0.893E-05
   0.364E+01 0.907E+01 -.751E+02   -.411E+01 -.101E+02 0.830E+02   0.477E+00 0.108E+01 -.784E+01   0.770E-04 0.944E-04 -.933E-04
 -----------------------------------------------------------------------------------------------
   -.639E+01 -.148E+02 -.141E+03   0.273E-12 0.213E-13 0.753E-12   0.639E+01 0.148E+02 0.141E+03   -.225E-02 -.290E-02 -.132E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83482      0.69949      0.43121        -0.002847     -0.004033      0.001556
      2.74430      0.64088      7.37696         0.005604      0.005618     -0.002412
      2.83328      0.68099     14.24747        -0.005442      0.003432     -0.004597
      1.89573      7.52846      6.37925        -0.000507     -0.002315      0.001829
      2.09665      7.57790     13.25515         0.002864      0.003191     -0.002508
      1.90468      7.54963     20.20789        -0.000596     -0.002387     -0.002790
      7.56733      2.12175      0.44620        -0.001181     -0.001595      0.001945
      7.65537      2.09069      7.38923        -0.005938      0.001933     -0.003616
      7.49471      2.13263     14.28368         0.005294     -0.001689     -0.001800
     -2.69837      6.12319      6.36447        -0.003593      0.001081      0.002192
     -2.89928      6.21729     13.22078        -0.004833     -0.001776     -0.001861
     -2.72932      6.13766     20.19257        -0.003742     -0.004399     -0.003712
      3.94639      5.44748      0.41545        -0.003114     -0.005349     -0.000028
      3.93417      5.37220      7.32438        -0.001204      0.008053      0.004069
      3.91757      5.32625     14.18575        -0.000185     -0.006924     -0.007856
      0.83194      2.93045      6.41207        -0.001773     -0.002144     -0.002110
      0.81506      2.88419     13.39651         0.013653      0.023972      0.006353
      0.83529      2.90707     20.23158         0.001015      0.003801     -0.000192
      1.92142      7.60556      3.88250        -0.001010     -0.004630     -0.002082
      1.94410      7.55117     10.77144        -0.002489     -0.000113     -0.004668
      1.91057      7.58324     17.70553        -0.006910      0.000170      0.003296
      2.93048      0.72941      2.93323         0.000845     -0.003482     -0.003303
      3.00687      0.71593      9.87319        -0.001896      0.001481     -0.001388
      2.91008      0.67646     16.74889         0.000229      0.000902      0.004181
     -2.72299      6.15357      3.86317        -0.003577      0.000812     -0.002860
     -2.75117      6.16622     10.74082         0.002177      0.000034     -0.004494
     -2.73590      6.14887     17.68998         0.001239     -0.004035      0.003283
      7.45695      2.16252      2.94479        -0.003161     -0.000156     -0.002732
      7.36432      2.16623      9.87019         0.003603     -0.001165     -0.006452
      7.44497      2.14962     16.78208        -0.003841     -0.005556      0.005586
      0.82654      2.73392      3.91493        -0.001647      0.000425     -0.003061
      0.76342      2.43476     10.96011        -0.004567     -0.003378      0.002390
      0.81543      2.78911     17.73489         0.001340     -0.007138      0.007314
      3.96380      5.43865      2.91728        -0.003910     -0.001705     -0.005272
      3.96613      5.38204      9.83333        -0.000918     -0.001418     -0.001756
      3.95357      5.48940     16.69635         0.004227      0.013827     -0.003206
     -0.83949      4.03541      1.70173        -0.002246     -0.001765      0.000916
     -0.82603      4.00558      8.69169         0.003284     -0.004316     -0.001894
     -0.87172      4.02723     15.53132        -0.003070     -0.003060      0.005498
      5.62849      4.25526      5.10118         0.000176     -0.000531      0.000704
      5.68395      4.17712     11.98972         0.006121     -0.009720     -0.002586
      5.61539      4.25301     18.93104        -0.000573     -0.001065     -0.004051
      1.71541      5.53446      1.67883        -0.002231     -0.002394     -0.000960
      1.71437      5.53950      8.59717        -0.001661     -0.003345      0.000126
      1.70714      5.50489     15.47657         0.005881      0.001472      0.000244
      3.06406      2.74496      5.14350        -0.004139      0.000214     -0.000556
      3.04353      2.65439     12.08415         0.010711      0.002800     -0.001551
      3.06505      2.74419     18.95349        -0.002209     -0.002354      0.001088
     -0.85507      7.00254      1.65512        -0.002923     -0.004263     -0.000239
     -0.82609      6.99568      8.55957        -0.004786     -0.002411     -0.001402
     -0.87146      6.96154     15.44797        -0.004281      0.001331     -0.003761
      5.66438      1.29353      5.17053        -0.001901     -0.005970     -0.001174
      5.66099      1.24213     12.06589        -0.001724      0.004782     -0.000177
      5.64207      1.27807     18.97666        -0.000697     -0.003688      0.002674
      5.03509      1.04067      1.61510        -0.004462     -0.005070     -0.002510
      5.01293      1.05131      8.43799         0.002304     -0.003988      0.003950
      5.02594      1.00040     15.43779         0.004356      0.000417     -0.005739
     -0.24951      7.26148      5.12138        -0.002832     -0.004633      0.000296
     -0.12824      7.17408     12.13295        -0.000904      0.001267      0.003430
     -0.24676      7.23977     18.94879         0.001935      0.000570      0.004138
      6.15432      3.84570      1.62800        -0.000407     -0.003357     -0.000891
      6.16467      3.83731      8.47653         0.002179      0.002167      0.003019
      6.12367      3.85021     15.48672        -0.003193      0.000005     -0.000516
     -1.36218      4.42828      5.09804         0.001509     -0.001901      0.000635
     -1.36868      4.55057     12.07181         0.008449     -0.000749     -0.000026
     -1.37470      4.43870     18.93481        -0.004871     -0.000086      0.000167
      3.16022      3.41350      1.67214        -0.001513      0.000822      0.000912
      3.09618      3.37689      8.61424         0.005272      0.004484     -0.005087
      3.15534      3.38454     15.56031         0.002813      0.000101      0.010600
      1.61653      4.86166      5.03932        -0.000596      0.000085      0.000647
      1.57085      4.71491     11.85404         0.007248      0.012923     -0.013698
      1.62995      4.87123     18.89415        -0.000601     -0.007052     -0.005492
      0.00801      0.00853      1.90465        -0.001817     -0.001751      0.001028
      4.74443      8.22522      8.79357         0.009326      0.016724     -0.026210
      4.77120      8.28041     15.72786         0.002608      0.001704     -0.007782
     -0.00130     -0.01106      5.37086        -0.001208      0.000690     -0.004334
      9.64131      0.24128     12.06304         0.000807      0.011828     -0.000239
      0.00310      0.00728     19.16850        -0.001572     -0.001956      0.002428
      1.20132      2.07717      1.67236        -0.001212     -0.002584      0.000059
      1.14151      2.02516      8.53161         0.004367      0.007381     -0.001578
      1.20913      2.05517     15.58194         0.001460      0.003855     -0.001631
      3.57346      6.19522      5.08709         0.000535     -0.001036     -0.000371
      3.54019      6.05863     12.00409         0.003692      0.008317     -0.001815
      3.58573      6.20173     18.94691        -0.000888     -0.001559     -0.002785
      7.16690      0.00783      1.66153        -0.001628     -0.002285      0.000209
      7.13235     -0.00874      8.51892         0.005230      0.001233      0.001791
      7.16794     -0.00334     15.53256         0.000766     -0.001739     -0.001747
      2.38448      0.00341      5.09163        -0.000160     -0.000947      0.000115
      2.64740     -0.02399     12.03495        -0.002127     -0.000694      0.000629
      2.39727     -0.00146     18.96419        -0.002045     -0.001427     -0.001544
     -3.57713      6.20726      1.65026        -0.001749     -0.002048     -0.000363
     -3.58273      6.18440      8.49446        -0.001572      0.003754      0.003144
      5.96529      6.21181     15.50598         0.004396     -0.000344     -0.002761
     -1.19712      2.06141      5.10580        -0.001734     -0.000076     -0.001448
      7.94735      2.29370     12.06385        -0.005358      0.000497     -0.000364
     -1.19455      2.07815     18.97916        -0.000904     -0.002208     -0.000174
      0.02283      5.48514      6.82300        -0.001293     -0.000851     -0.000232
      0.04407      5.40604     13.81944         0.004474     -0.002898      0.001720
      0.01714      5.49974     20.69216        -0.001056     -0.005167     -0.001113
      4.74422      2.82625      6.79056         0.003162     -0.005301     -0.000359
      4.72964      2.77613     13.80621        -0.001996      0.003801      0.000428
      4.76626      2.78527     20.66944        -0.002378     -0.000405     -0.000021
      4.79629      2.73877      3.38456        -0.001785     -0.003397      0.000376
      4.75497      2.70431     10.24890         0.000439      0.000357      0.000555
      4.79508      2.71439     17.26596         0.001841     -0.007514     -0.000731
     -0.01422      5.55813      3.36474        -0.001020     -0.002591      0.000411
     -0.01249      5.59866     10.25984        -0.000418      0.003214      0.000606
     -0.01649      5.53542     17.23464        -0.001927      0.003776     -0.001964
      3.68165      0.26088      1.65770        -0.003201      0.000902      0.000954
      3.67755      0.24811      8.54800         0.000821      0.004444     -0.000568
      3.67209      0.22215     15.47878        -0.000090     -0.009414     -0.004482
      1.10920      8.03150      5.13492        -0.002123      0.002683      0.001105
      1.20293      7.99301     12.05988        -0.001183     -0.003073      0.004251
      1.10706      8.01957     18.96551        -0.002288     -0.005746     -0.001373
      7.50573      3.06331      1.68029        -0.005369     -0.005645      0.002081
      7.50585      3.05024      8.59317         0.000756     -0.003435      0.002002
      7.47024      3.06321     15.53364         0.008441      0.005984     -0.001136
     -2.70950      5.21800      5.10216        -0.009453     -0.004453      0.003157
     -2.76162      5.27048     12.00576         0.001381      0.000014      0.002302
     -2.72635      5.22278     18.94140         0.001217     -0.000226     -0.004950
      3.16083      4.97625      1.67237         0.002625     -0.005054      0.001322
      3.14072      4.93913      8.58799         0.004650     -0.001972     -0.000735
      3.15300      4.94517     15.49219        -0.008119      0.004960     -0.001195
      1.61688      3.30158      5.12062         0.005720     -0.003528      0.000258
      1.58553      3.17539     12.08669         0.006726      0.013663      0.015533
      1.62250      3.31073     18.95833        -0.003421     -0.001575     -0.003713
     -4.79102      8.23699      6.34843         0.001073      0.004823      0.000235
      0.13864      0.43028     13.02400        -0.004293     -0.004887      0.028858
      0.00056     -0.00799     20.14749        -0.002061     -0.003939     -0.001262
      0.00269     -0.00419      2.88298        -0.001532     -0.002667     -0.002116
      0.41099      1.11543     11.56283         0.002395      0.008272      0.025799
      4.76545      8.25416     16.70760         0.001192     -0.000841     -0.011192
      4.68543      8.09045      9.75749         0.015253      0.027293      0.034961
 -----------------------------------------------------------------------------------
    total drift:                                0.003549     -0.014667     -0.007362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74466570 eV

  energy  without entropy=     -941.74466570  energy(sigma->0) =     -941.74466570
 
 d Force = 0.1333499E-02[ 0.114E-02, 0.152E-02]  d Energy = 0.1345566E-02-0.121E-04
 d Force =-0.4038961E+00[-0.403E+00,-0.405E+00]  d Ewald  =-0.4038998E+00 0.371E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45316     -2.50621     -0.15638
     -2.50621    -49.72661     -1.27181
     -0.15638     -1.27181    -48.82823
  FORCES: max atom, RMS     0.046903    0.009147
  FORCE total and by dimension    0.105494    0.034961
  Stress total and by dimension   84.973444   49.726606
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.537E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1519
 eigenvalue spectrum of G is  0.5270  3.7767


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.40 KBytes
  max/ min on nodes  :       5767.97       4784.73

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   11.64: real time   11.70


----------------------------------------- Iteration  100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.57
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.67: real time    1.68

 eigenvalue-minimisations  :  4302
 total energy-change (2. order) : 0.8709319E-03  (-0.1340324E-01)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736368 magnetization 

 Broyden mixing:
  rms(total) = 0.10690E-01    rms(broyden)= 0.10659E-01
  rms(prec ) = 0.10817E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.25235016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10457924
  PAW double counting   =    101792.78727149  -101789.00654862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73862731
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74379478 eV

  energy without entropy =     -941.74379478  energy(sigma->0) =     -941.74379478


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3107769E-03  (-0.3520008E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736647 magnetization 

 Broyden mixing:
  rms(total) = 0.37587E-02    rms(broyden)= 0.37484E-02
  rms(prec ) = 0.39453E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0389
  1.0389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.22881891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10268095
  PAW double counting   =    101793.29677278  -101789.51648611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76013485
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74410555 eV

  energy without entropy =     -941.74410555  energy(sigma->0) =     -941.74410555


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.26

 eigenvalue-minimisations  :  4780
 total energy-change (2. order) : 0.2739627E-04  (-0.1007464E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736440 magnetization 

 Broyden mixing:
  rms(total) = 0.21911E-02    rms(broyden)= 0.21897E-02
  rms(prec ) = 0.23094E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6300
  1.0253  2.2347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.23396980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10294111
  PAW double counting   =    101793.28440742  -101789.50419749
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75513997
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74407816 eV

  energy without entropy =     -941.74407816  energy(sigma->0) =     -941.74407816


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3973
 total energy-change (2. order) : 0.5846989E-05  (-0.6297719E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736086 magnetization 

 Broyden mixing:
  rms(total) = 0.62543E-03    rms(broyden)= 0.62441E-03
  rms(prec ) = 0.66338E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4126
  2.2250  1.0064  1.0064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.23682344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10312385
  PAW double counting   =    101793.17348672  -101789.39324837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75249166
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74407231 eV

  energy without entropy =     -941.74407231  energy(sigma->0) =     -941.74407231


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.60: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.02

 eigenvalue-minimisations  :  3180
 total energy-change (2. order) : 0.1345630E-05  (-0.3665464E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736196 magnetization 

 Broyden mixing:
  rms(total) = 0.30818E-03    rms(broyden)= 0.30806E-03
  rms(prec ) = 0.32616E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4418
  2.3650  0.9161  1.2431  1.2431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.23310062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10288085
  PAW double counting   =    101793.17056301  -101789.39017810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75611670
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74407096 eV

  energy without entropy =     -941.74407096  energy(sigma->0) =     -941.74407096


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  100(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.50: real time    0.50
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.87

 eigenvalue-minimisations  :  2551
 total energy-change (2. order) :-0.1775334E-07  (-0.1494645E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736196 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.70651989
  -Hartree energ DENC   =    -17329.23173031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10280559
  PAW double counting   =    101793.16658699  -101789.38607485
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75753899
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74407098 eV

  energy without entropy =     -941.74407098  energy(sigma->0) =     -941.74407098


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2376       2 -71.5253       3 -71.5972       4 -71.3384       5 -71.8491
       6 -71.2588       7 -71.2290       8 -71.4938       9 -71.6667      10 -71.3253
      11 -71.7875      12 -71.2497      13 -71.2331      14 -71.5254      15 -71.6297
      16 -71.3431      17 -71.8421      18 -71.2692      19 -71.2845      20 -71.8268
      21 -71.3451      22 -71.2084      23 -71.5966      24 -71.4697      25 -71.3077
      26 -71.8103      27 -71.3315      28 -71.2127      29 -71.6585      30 -71.5023
      31 -71.2861      32 -72.2777      33 -71.3632      34 -71.2043      35 -71.6018
      36 -71.4657      37 -71.4471      38 -71.7955      39 -71.7778      40 -71.5493
      41 -72.1110      42 -71.5333      43 -71.4389      44 -71.7491      45 -71.7946
      46 -71.5594      47 -72.0762      48 -71.5423      49 -71.4536      50 -71.7795
      51 -71.7521      52 -71.5316      53 -72.1461      54 -71.5371      55 -71.4304
      56 -71.7470      57 -71.7329      58 -71.5072      59 -72.1808      60 -71.5097
      61 -71.4236      62 -71.7454      63 -71.7458      64 -71.5124      65 -72.1320
      66 -71.5027      67 -71.4254      68 -71.7528      69 -71.7512      70 -71.5236
      71 -72.1671      72 -71.5149      73 -70.9011      74 -71.2837      75 -71.1981
      76 -70.9948      77 -73.8601      78 -70.9729      79 -44.2981      80 -44.7626
      81 -44.5267      82 -44.4130      83 -45.3018      84 -44.4133      85 -44.3071
      86 -44.5880      87 -44.6049      88 -44.4044      89 -44.9967      90 -44.3730
      91 -44.3051      92 -44.5992      93 -44.6247      94 -44.3926      95 -45.1415
      96 -44.3709      97 -44.8453      98 -45.0489      99 -44.6437     100 -44.6895
     101 -45.0372     102 -44.5740     103 -44.6630     104 -45.1123     105 -44.7818
     106 -44.5622     107 -44.9758     108 -44.7408     109 -86.2663     110 -86.5930
     111 -86.5738     112 -86.3527     113 -86.9256     114 -86.3469     115 -86.2644
     116 -86.6066     117 -86.5991     118 -86.3568     119 -86.8847     120 -86.3410
     121 -86.2609     122 -86.5937     123 -86.5949     124 -86.3643     125 -87.0259
     126 -86.3558     127 -35.7251     128 -37.7696     129 -35.6836     130 -35.6288
     131 -36.4569     132 -35.8856     133 -36.0964
 
 
 
 E-fermi :   2.3152     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2886      2.00000
      3     -36.2212      2.00000
      4     -36.1710      2.00000
      5     -36.1546      2.00000
      6     -36.1388      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8971      2.00000
     10     -35.8804      2.00000
     11     -35.8586      2.00000
     12     -35.8167      2.00000
     13     -35.7723      2.00000
     14     -35.7558      2.00000
     15     -35.7481      2.00000
     16     -35.7309      2.00000
     17     -35.7269      2.00000
     18     -35.7160      2.00000
     19     -35.6926      2.00000
     20     -35.6820      2.00000
     21     -35.6608      2.00000
     22     -35.5374      2.00000
     23     -35.5362      2.00000
     24     -35.5277      2.00000
     25     -35.5164      2.00000
     26     -35.4990      2.00000
     27     -35.4966      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4226      2.00000
     31     -18.8039      2.00000
     32     -18.6460      2.00000
     33     -18.6052      2.00000
     34     -18.4198      2.00000
     35     -18.3551      2.00000
     36     -18.3154      2.00000
     37     -18.3063      2.00000
     38     -18.2814      2.00000
     39     -18.2396      2.00000
     40     -18.2241      2.00000
     41     -18.0917      2.00000
     42     -18.0785      2.00000
     43     -18.0406      2.00000
     44     -18.0354      2.00000
     45     -18.0203      2.00000
     46     -18.0133      2.00000
     47     -17.9644      2.00000
     48     -17.8844      2.00000
     49     -17.8818      2.00000
     50     -17.7022      2.00000
     51     -17.6145      2.00000
     52     -17.5717      2.00000
     53     -17.5336      2.00000
     54     -17.5020      2.00000
     55     -17.4589      2.00000
     56     -17.4402      2.00000
     57     -17.4168      2.00000
     58     -17.3682      2.00000
     59     -17.3553      2.00000
     60     -17.3487      2.00000
     61     -17.3050      2.00000
     62     -17.2908      2.00000
     63     -17.2805      2.00000
     64     -17.2665      2.00000
     65     -17.2317      2.00000
     66     -17.1990      2.00000
     67     -17.1896      2.00000
     68     -17.1849      2.00000
     69     -17.1752      2.00000
     70     -17.1736      2.00000
     71     -17.1568      2.00000
     72     -17.1339      2.00000
     73     -17.1082      2.00000
     74     -17.0947      2.00000
     75     -17.0752      2.00000
     76     -17.0587      2.00000
     77     -17.0554      2.00000
     78     -17.0494      2.00000
     79     -17.0483      2.00000
     80     -17.0365      2.00000
     81     -17.0072      2.00000
     82     -17.0031      2.00000
     83     -16.9967      2.00000
     84     -16.9909      2.00000
     85     -16.9739      2.00000
     86     -16.9677      2.00000
     87     -16.9528      2.00000
     88     -16.9489      2.00000
     89     -16.9434      2.00000
     90     -16.9352      2.00000
     91     -16.9070      2.00000
     92     -16.9010      2.00000
     93     -16.8892      2.00000
     94     -16.8855      2.00000
     95     -16.8807      2.00000
     96     -16.8780      2.00000
     97     -16.8650      2.00000
     98     -16.8468      2.00000
     99     -16.8336      2.00000
    100     -16.8265      2.00000
    101     -16.8213      2.00000
    102     -16.8194      2.00000
    103     -16.8174      2.00000
    104     -16.7880      2.00000
    105     -16.7753      2.00000
    106     -16.7684      2.00000
    107     -16.7631      2.00000
    108     -16.7578      2.00000
    109     -16.7554      2.00000
    110     -16.7304      2.00000
    111     -16.7218      2.00000
    112     -16.7071      2.00000
    113     -16.6918      2.00000
    114     -16.6891      2.00000
    115     -16.6872      2.00000
    116     -16.6782      2.00000
    117     -16.6714      2.00000
    118     -16.6653      2.00000
    119     -16.6622      2.00000
    120     -16.6538      2.00000
    121     -16.6367      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5954      2.00000
    125     -16.5721      2.00000
    126     -16.5636      2.00000
    127     -16.5551      2.00000
    128     -16.5522      2.00000
    129     -16.5483      2.00000
    130     -16.5388      2.00000
    131     -16.5369      2.00000
    132     -16.4616      2.00000
    133     -16.4572      2.00000
    134     -16.4416      2.00000
    135     -16.4297      2.00000
    136     -16.4248      2.00000
    137     -16.3961      2.00000
    138     -16.3422      2.00000
    139     -16.3392      2.00000
    140     -15.8734      2.00000
    141     -15.7477      2.00000
    142     -15.7411      2.00000
    143     -15.7126      2.00000
    144     -15.5923      2.00000
    145     -15.5621      2.00000
    146     -15.5399      2.00000
    147     -15.4696      2.00000
    148     -15.4310      2.00000
    149     -15.4071      2.00000
    150     -15.3857      2.00000
    151     -15.3800      2.00000
    152     -15.3665      2.00000
    153     -15.3631      2.00000
    154     -15.3527      2.00000
    155     -15.3064      2.00000
    156     -15.2727      2.00000
    157     -15.2674      2.00000
    158     -15.2255      2.00000
    159     -15.2175      2.00000
    160     -15.2080      2.00000
    161     -15.2028      2.00000
    162     -15.1910      2.00000
    163     -15.1789      2.00000
    164     -15.1768      2.00000
    165     -15.1588      2.00000
    166     -15.1517      2.00000
    167     -15.1453      2.00000
    168     -15.1314      2.00000
    169     -15.1256      2.00000
    170     -15.0921      2.00000
    171     -15.0833      2.00000
    172     -15.0689      2.00000
    173     -15.0586      2.00000
    174     -15.0544      2.00000
    175     -15.0245      2.00000
    176     -14.9773      2.00000
    177     -14.9726      2.00000
    178     -14.9666      2.00000
    179     -14.9572      2.00000
    180     -14.9518      2.00000
    181     -14.9473      2.00000
    182     -14.9344      2.00000
    183     -14.9296      2.00000
    184     -14.9265      2.00000
    185     -14.8907      2.00000
    186     -14.8532      2.00000
    187     -14.8488      2.00000
    188     -14.8379      2.00000
    189     -14.8343      2.00000
    190     -14.8323      2.00000
    191     -14.8104      2.00000
    192     -14.7579      2.00000
    193     -14.7537      2.00000
    194     -14.7440      2.00000
    195     -14.7410      2.00000
    196     -14.5668      2.00000
    197     -14.5400      2.00000
    198     -14.4494      2.00000
    199      -6.5025      2.00000
    200      -5.5344      2.00000
    201      -5.2757      2.00000
    202      -5.2277      2.00000
    203      -5.1548      2.00000
    204      -5.1226      2.00000
    205      -4.9765      2.00000
    206      -4.9521      2.00000
    207      -4.9392      2.00000
    208      -4.9252      2.00000
    209      -4.9119      2.00000
    210      -4.8143      2.00000
    211      -4.7351      2.00000
    212      -4.7280      2.00000
    213      -4.6803      2.00000
    214      -4.6706      2.00000
    215      -4.6420      2.00000
    216      -4.5868      2.00000
    217      -4.5856      2.00000
    218      -3.5962      2.00000
    219      -3.3865      2.00000
    220      -3.3293      2.00000
    221      -3.2350      2.00000
    222      -3.1892      2.00000
    223      -3.0942      2.00000
    224      -3.0817      2.00000
    225      -3.0681      2.00000
    226      -3.0428      2.00000
    227      -3.0235      2.00000
    228      -3.0183      2.00000
    229      -2.9831      2.00000
    230      -2.9310      2.00000
    231      -2.9180      2.00000
    232      -2.8915      2.00000
    233      -2.8796      2.00000
    234      -2.8432      2.00000
    235      -2.8330      2.00000
    236      -2.8285      2.00000
    237      -2.8169      2.00000
    238      -2.8131      2.00000
    239      -2.7880      2.00000
    240      -2.7684      2.00000
    241      -2.7534      2.00000
    242      -2.7441      2.00000
    243      -2.7260      2.00000
    244      -2.7120      2.00000
    245      -2.6624      2.00000
    246      -2.6612      2.00000
    247      -2.6397      2.00000
    248      -2.6336      2.00000
    249      -2.6203      2.00000
    250      -2.6131      2.00000
    251      -2.6000      2.00000
    252      -2.5578      2.00000
    253      -2.5488      2.00000
    254      -2.5291      2.00000
    255      -2.5242      2.00000
    256      -2.5219      2.00000
    257      -2.4710      2.00000
    258      -2.4594      2.00000
    259      -2.4406      2.00000
    260      -2.4362      2.00000
    261      -2.3609      2.00000
    262      -2.3537      2.00000
    263      -2.3490      2.00000
    264      -2.3414      2.00000
    265      -2.3318      2.00000
    266      -2.3185      2.00000
    267      -2.2939      2.00000
    268      -2.2916      2.00000
    269      -2.2913      2.00000
    270      -2.2124      2.00000
    271      -2.1935      2.00000
    272      -2.1892      2.00000
    273      -2.1655      2.00000
    274      -2.1637      2.00000
    275      -2.0860      2.00000
    276      -1.9359      2.00000
    277      -1.6290      2.00000
    278      -1.4627      2.00000
    279      -1.3569      2.00000
    280      -1.2841      2.00000
    281      -1.1399      2.00000
    282      -1.0634      2.00000
    283      -1.0429      2.00000
    284      -0.9985      2.00000
    285      -0.9458      2.00000
    286      -0.8989      2.00000
    287      -0.8947      2.00000
    288      -0.8647      2.00000
    289      -0.8402      2.00000
    290      -0.8247      2.00000
    291      -0.7973      2.00000
    292      -0.7487      2.00000
    293      -0.7270      2.00000
    294      -0.7129      2.00000
    295      -0.6997      2.00000
    296      -0.6764      2.00000
    297      -0.6323      2.00000
    298      -0.6200      2.00000
    299      -0.6064      2.00000
    300      -0.6000      2.00000
    301      -0.5795      2.00000
    302      -0.5748      2.00000
    303      -0.5380      2.00000
    304      -0.5229      2.00000
    305      -0.5174      2.00000
    306      -0.5141      2.00000
    307      -0.4560      2.00000
    308      -0.4433      2.00000
    309      -0.4283      2.00000
    310      -0.4186      2.00000
    311      -0.4072      2.00000
    312      -0.4023      2.00000
    313      -0.3945      2.00000
    314      -0.3854      2.00000
    315      -0.3772      2.00000
    316      -0.3549      2.00000
    317      -0.3073      2.00000
    318      -0.2923      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2500      2.00000
    322      -0.2453      2.00000
    323      -0.2376      2.00000
    324      -0.2338      2.00000
    325      -0.1807      2.00000
    326      -0.1778      2.00000
    327      -0.1689      2.00000
    328      -0.1282      2.00000
    329      -0.1167      2.00000
    330      -0.1115      2.00000
    331      -0.1054      2.00000
    332      -0.1016      2.00000
    333      -0.0888      2.00000
    334      -0.0834      2.00000
    335      -0.0335      2.00000
    336      -0.0142      2.00000
    337      -0.0026      2.00000
    338       0.0096      2.00000
    339       0.0937      2.00000
    340       0.1056      2.00000
    341       0.1106      2.00000
    342       0.1229      2.00000
    343       0.1414      2.00000
    344       0.1572      2.00000
    345       0.1967      2.00000
    346       0.2013      2.00000
    347       0.2173      2.00000
    348       0.2238      2.00000
    349       0.2505      2.00000
    350       0.2573      2.00000
    351       0.2668      2.00000
    352       0.2909      2.00000
    353       0.3023      2.00000
    354       0.3172      2.00000
    355       0.3692      2.00000
    356       0.3760      2.00000
    357       0.3987      2.00000
    358       0.4026      2.00000
    359       0.4161      2.00000
    360       0.4301      2.00000
    361       0.4442      2.00000
    362       0.4470      2.00000
    363       0.5168      2.00000
    364       0.5180      2.00000
    365       0.5713      2.00000
    366       0.6494      2.00000
    367       0.6505      2.00000
    368       0.7252      2.00000
    369       0.7773      2.00000
    370       0.8161      2.00000
    371       0.8485      2.00000
    372       0.8785      2.00000
    373       0.8893      2.00000
    374       0.9122      2.00000
    375       0.9485      2.00000
    376       0.9778      2.00000
    377       0.9883      2.00000
    378       1.0073      2.00000
    379       1.0319      2.00000
    380       1.0703      2.00000
    381       1.0978      2.00000
    382       1.1176      2.00000
    383       1.1350      2.00000
    384       1.1435      2.00000
    385       1.1584      2.00000
    386       1.1633      2.00000
    387       1.2160      2.00000
    388       1.2238      2.00000
    389       1.2348      2.00000
    390       1.2436      2.00000
    391       1.2593      2.00000
    392       1.2690      2.00000
    393       1.2761      2.00000
    394       1.2829      2.00000
    395       1.3272      2.00000
    396       1.3386      2.00000
    397       1.3806      2.00000
    398       1.3932      2.00000
    399       1.4225      2.00000
    400       1.4389      2.00000
    401       1.4455      2.00000
    402       1.4577      2.00000
    403       1.4645      2.00000
    404       1.4706      2.00000
    405       1.4801      2.00000
    406       1.4989      2.00000
    407       1.5049      2.00000
    408       1.5397      2.00000
    409       1.5537      2.00000
    410       1.5577      2.00000
    411       1.5776      2.00000
    412       1.5832      2.00000
    413       1.6010      2.00000
    414       1.6102      2.00000
    415       1.6498      2.00000
    416       1.6516      2.00000
    417       1.6637      2.00000
    418       1.6881      2.00000
    419       1.7155      2.00000
    420       1.7447      2.00000
    421       1.7513      2.00000
    422       1.7848      2.00000
    423       1.8069      2.00000
    424       1.8126      2.00000
    425       1.8346      2.00000
    426       1.8797      2.00000
    427       1.9109      2.00000
    428       1.9160      2.00000
    429       1.9245      2.00000
    430       1.9914      2.00000
    431       1.9929      2.00000
    432       2.0127      2.00000
    433       6.8218      0.00000
    434       7.6217      0.00000
    435       7.7386      0.00000
    436       8.0474      0.00000
    437       8.1418      0.00000
    438       8.1858      0.00000
    439       8.2199      0.00000
    440       8.4043      0.00000
    441       8.4578      0.00000
    442       8.5031      0.00000
    443       8.5290      0.00000
    444       8.5560      0.00000
    445       8.5676      0.00000
    446       8.5732      0.00000
    447       8.6093      0.00000
    448       8.6676      0.00000
    449       8.6792      0.00000
    450       8.7117      0.00000
    451       8.7122      0.00000
    452       8.7474      0.00000
    453       8.7663      0.00000
    454       8.7752      0.00000
    455       8.8406      0.00000
    456       8.8449      0.00000
    457       8.8558      0.00000
    458       8.8652      0.00000
    459       8.9028      0.00000
    460       8.9320      0.00000
    461       8.9390      0.00000
    462       8.9538      0.00000
    463       8.9579      0.00000
    464       8.9795      0.00000
    465       8.9843      0.00000
    466       8.9987      0.00000
    467       9.0422      0.00000
    468       9.0723      0.00000
    469       9.1141      0.00000
    470       9.1239      0.00000
    471       9.1419      0.00000
    472       9.1714      0.00000
    473       9.1813      0.00000
    474       9.2053      0.00000
    475       9.2202      0.00000
    476       9.2351      0.00000
    477       9.2657      0.00000
    478       9.2757      0.00000
    479       9.2883      0.00000
    480       9.3074      0.00000
    481       9.3147      0.00000
    482       9.3200      0.00000
    483       9.3337      0.00000
    484       9.3487      0.00000
    485       9.3670      0.00000
    486       9.3868      0.00000
    487       9.4018      0.00000
    488       9.4268      0.00000
    489       9.4443      0.00000
    490       9.4532      0.00000
    491       9.4637      0.00000
    492       9.4779      0.00000
    493       9.4931      0.00000
    494       9.4993      0.00000
    495       9.5128      0.00000
    496       9.5242      0.00000
    497       9.5362      0.00000
    498       9.5511      0.00000
    499       9.5816      0.00000
    500       9.5915      0.00000
    501       9.6008      0.00000
    502       9.6251      0.00000
    503       9.6286      0.00000
    504       9.6501      0.00000
    505       9.6625      0.00000
    506       9.6782      0.00000
    507       9.6804      0.00000
    508       9.6947      0.00000
    509       9.7096      0.00000
    510       9.7280      0.00000
    511       9.7349      0.00000
    512       9.7489      0.00000
    513       9.7633      0.00000
    514       9.7817      0.00000
    515       9.8015      0.00000
    516       9.8087      0.00000
    517       9.8146      0.00000
    518       9.8381      0.00000
    519       9.8580      0.00000
    520       9.8626      0.00000
    521       9.8759      0.00000
    522       9.8900      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2886      2.00000
      3     -36.2212      2.00000
      4     -36.1710      2.00000
      5     -36.1546      2.00000
      6     -36.1388      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8971      2.00000
     10     -35.8804      2.00000
     11     -35.8586      2.00000
     12     -35.8167      2.00000
     13     -35.7723      2.00000
     14     -35.7558      2.00000
     15     -35.7481      2.00000
     16     -35.7309      2.00000
     17     -35.7269      2.00000
     18     -35.7160      2.00000
     19     -35.6926      2.00000
     20     -35.6820      2.00000
     21     -35.6608      2.00000
     22     -35.5374      2.00000
     23     -35.5362      2.00000
     24     -35.5277      2.00000
     25     -35.5163      2.00000
     26     -35.4990      2.00000
     27     -35.4966      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4226      2.00000
     31     -18.8273      2.00000
     32     -18.6935      2.00000
     33     -18.5551      2.00000
     34     -18.3726      2.00000
     35     -18.3681      2.00000
     36     -18.3266      2.00000
     37     -18.3167      2.00000
     38     -18.2517      2.00000
     39     -18.2413      2.00000
     40     -18.1955      2.00000
     41     -18.1107      2.00000
     42     -18.1041      2.00000
     43     -18.0466      2.00000
     44     -18.0329      2.00000
     45     -18.0095      2.00000
     46     -17.9926      2.00000
     47     -17.9802      2.00000
     48     -17.9102      2.00000
     49     -17.8519      2.00000
     50     -17.6755      2.00000
     51     -17.6464      2.00000
     52     -17.5403      2.00000
     53     -17.5268      2.00000
     54     -17.5082      2.00000
     55     -17.4786      2.00000
     56     -17.4540      2.00000
     57     -17.3913      2.00000
     58     -17.3758      2.00000
     59     -17.3405      2.00000
     60     -17.3305      2.00000
     61     -17.3176      2.00000
     62     -17.3067      2.00000
     63     -17.2880      2.00000
     64     -17.2336      2.00000
     65     -17.2157      2.00000
     66     -17.2068      2.00000
     67     -17.2021      2.00000
     68     -17.1883      2.00000
     69     -17.1793      2.00000
     70     -17.1650      2.00000
     71     -17.1562      2.00000
     72     -17.1456      2.00000
     73     -17.1224      2.00000
     74     -17.1125      2.00000
     75     -17.0813      2.00000
     76     -17.0693      2.00000
     77     -17.0633      2.00000
     78     -17.0412      2.00000
     79     -17.0364      2.00000
     80     -17.0224      2.00000
     81     -17.0178      2.00000
     82     -17.0095      2.00000
     83     -16.9961      2.00000
     84     -16.9898      2.00000
     85     -16.9807      2.00000
     86     -16.9655      2.00000
     87     -16.9619      2.00000
     88     -16.9557      2.00000
     89     -16.9436      2.00000
     90     -16.9274      2.00000
     91     -16.9194      2.00000
     92     -16.9141      2.00000
     93     -16.8982      2.00000
     94     -16.8934      2.00000
     95     -16.8826      2.00000
     96     -16.8606      2.00000
     97     -16.8542      2.00000
     98     -16.8468      2.00000
     99     -16.8410      2.00000
    100     -16.8226      2.00000
    101     -16.8189      2.00000
    102     -16.8076      2.00000
    103     -16.8061      2.00000
    104     -16.7913      2.00000
    105     -16.7827      2.00000
    106     -16.7724      2.00000
    107     -16.7594      2.00000
    108     -16.7580      2.00000
    109     -16.7453      2.00000
    110     -16.7414      2.00000
    111     -16.7289      2.00000
    112     -16.7117      2.00000
    113     -16.7063      2.00000
    114     -16.7020      2.00000
    115     -16.6909      2.00000
    116     -16.6892      2.00000
    117     -16.6723      2.00000
    118     -16.6685      2.00000
    119     -16.6480      2.00000
    120     -16.6321      2.00000
    121     -16.6246      2.00000
    122     -16.6193      2.00000
    123     -16.5979      2.00000
    124     -16.5880      2.00000
    125     -16.5795      2.00000
    126     -16.5712      2.00000
    127     -16.5664      2.00000
    128     -16.5530      2.00000
    129     -16.5465      2.00000
    130     -16.5364      2.00000
    131     -16.5281      2.00000
    132     -16.4801      2.00000
    133     -16.4652      2.00000
    134     -16.4340      2.00000
    135     -16.4259      2.00000
    136     -16.4018      2.00000
    137     -16.3945      2.00000
    138     -16.3620      2.00000
    139     -16.3344      2.00000
    140     -15.8618      2.00000
    141     -15.7668      2.00000
    142     -15.7508      2.00000
    143     -15.6702      2.00000
    144     -15.5809      2.00000
    145     -15.5534      2.00000
    146     -15.5230      2.00000
    147     -15.4964      2.00000
    148     -15.4571      2.00000
    149     -15.4049      2.00000
    150     -15.3895      2.00000
    151     -15.3782      2.00000
    152     -15.3667      2.00000
    153     -15.3602      2.00000
    154     -15.3418      2.00000
    155     -15.3007      2.00000
    156     -15.2882      2.00000
    157     -15.2770      2.00000
    158     -15.2445      2.00000
    159     -15.2144      2.00000
    160     -15.2062      2.00000
    161     -15.2008      2.00000
    162     -15.1953      2.00000
    163     -15.1889      2.00000
    164     -15.1796      2.00000
    165     -15.1720      2.00000
    166     -15.1664      2.00000
    167     -15.1490      2.00000
    168     -15.1381      2.00000
    169     -15.1082      2.00000
    170     -15.0940      2.00000
    171     -15.0762      2.00000
    172     -15.0679      2.00000
    173     -15.0487      2.00000
    174     -15.0395      2.00000
    175     -15.0305      2.00000
    176     -15.0073      2.00000
    177     -14.9942      2.00000
    178     -14.9854      2.00000
    179     -14.9763      2.00000
    180     -14.9546      2.00000
    181     -14.9340      2.00000
    182     -14.9216      2.00000
    183     -14.9103      2.00000
    184     -14.8942      2.00000
    185     -14.8810      2.00000
    186     -14.8663      2.00000
    187     -14.8556      2.00000
    188     -14.8455      2.00000
    189     -14.8246      2.00000
    190     -14.8189      2.00000
    191     -14.7906      2.00000
    192     -14.7666      2.00000
    193     -14.7539      2.00000
    194     -14.7357      2.00000
    195     -14.7221      2.00000
    196     -14.5544      2.00000
    197     -14.5304      2.00000
    198     -14.4525      2.00000
    199      -6.5104      2.00000
    200      -5.4267      2.00000
    201      -5.3382      2.00000
    202      -5.2482      2.00000
    203      -5.0853      2.00000
    204      -5.0781      2.00000
    205      -4.9952      2.00000
    206      -4.9771      2.00000
    207      -4.9516      2.00000
    208      -4.9308      2.00000
    209      -4.8821      2.00000
    210      -4.8019      2.00000
    211      -4.7875      2.00000
    212      -4.7442      2.00000
    213      -4.6974      2.00000
    214      -4.6764      2.00000
    215      -4.6639      2.00000
    216      -4.6007      2.00000
    217      -4.5327      2.00000
    218      -3.7232      2.00000
    219      -3.4758      2.00000
    220      -3.3794      2.00000
    221      -3.2588      2.00000
    222      -3.2066      2.00000
    223      -3.1525      2.00000
    224      -3.1341      2.00000
    225      -3.1080      2.00000
    226      -3.0920      2.00000
    227      -3.0598      2.00000
    228      -3.0143      2.00000
    229      -3.0015      2.00000
    230      -2.9585      2.00000
    231      -2.9578      2.00000
    232      -2.9462      2.00000
    233      -2.9352      2.00000
    234      -2.9019      2.00000
    235      -2.8542      2.00000
    236      -2.8343      2.00000
    237      -2.7938      2.00000
    238      -2.7716      2.00000
    239      -2.7687      2.00000
    240      -2.7380      2.00000
    241      -2.7281      2.00000
    242      -2.7207      2.00000
    243      -2.7060      2.00000
    244      -2.6967      2.00000
    245      -2.6903      2.00000
    246      -2.6696      2.00000
    247      -2.6457      2.00000
    248      -2.6328      2.00000
    249      -2.6209      2.00000
    250      -2.5908      2.00000
    251      -2.5831      2.00000
    252      -2.5791      2.00000
    253      -2.5651      2.00000
    254      -2.5319      2.00000
    255      -2.5109      2.00000
    256      -2.4878      2.00000
    257      -2.4798      2.00000
    258      -2.4427      2.00000
    259      -2.4157      2.00000
    260      -2.3919      2.00000
    261      -2.3870      2.00000
    262      -2.3723      2.00000
    263      -2.3424      2.00000
    264      -2.3329      2.00000
    265      -2.2908      2.00000
    266      -2.2816      2.00000
    267      -2.2518      2.00000
    268      -2.2167      2.00000
    269      -2.2002      2.00000
    270      -2.1874      2.00000
    271      -2.1747      2.00000
    272      -2.1471      2.00000
    273      -2.1195      2.00000
    274      -2.0800      2.00000
    275      -2.0217      2.00000
    276      -1.9380      2.00000
    277      -1.6216      2.00000
    278      -1.4963      2.00000
    279      -1.2234      2.00000
    280      -1.1466      2.00000
    281      -1.0903      2.00000
    282      -1.0402      2.00000
    283      -1.0058      2.00000
    284      -0.9907      2.00000
    285      -0.9604      2.00000
    286      -0.8692      2.00000
    287      -0.8518      2.00000
    288      -0.8399      2.00000
    289      -0.8085      2.00000
    290      -0.7829      2.00000
    291      -0.7706      2.00000
    292      -0.7424      2.00000
    293      -0.7338      2.00000
    294      -0.7199      2.00000
    295      -0.6922      2.00000
    296      -0.6822      2.00000
    297      -0.6748      2.00000
    298      -0.6389      2.00000
    299      -0.6211      2.00000
    300      -0.6076      2.00000
    301      -0.5865      2.00000
    302      -0.5579      2.00000
    303      -0.5513      2.00000
    304      -0.5457      2.00000
    305      -0.5311      2.00000
    306      -0.4903      2.00000
    307      -0.4632      2.00000
    308      -0.4591      2.00000
    309      -0.4457      2.00000
    310      -0.4259      2.00000
    311      -0.4044      2.00000
    312      -0.3792      2.00000
    313      -0.3685      2.00000
    314      -0.3644      2.00000
    315      -0.3450      2.00000
    316      -0.3340      2.00000
    317      -0.3059      2.00000
    318      -0.3018      2.00000
    319      -0.2893      2.00000
    320      -0.2829      2.00000
    321      -0.2615      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2243      2.00000
    325      -0.2175      2.00000
    326      -0.1945      2.00000
    327      -0.1807      2.00000
    328      -0.1650      2.00000
    329      -0.1567      2.00000
    330      -0.1340      2.00000
    331      -0.1183      2.00000
    332      -0.1179      2.00000
    333      -0.0852      2.00000
    334      -0.0742      2.00000
    335      -0.0523      2.00000
    336      -0.0244      2.00000
    337       0.0016      2.00000
    338       0.0104      2.00000
    339       0.0303      2.00000
    340       0.0424      2.00000
    341       0.0624      2.00000
    342       0.0767      2.00000
    343       0.0858      2.00000
    344       0.1214      2.00000
    345       0.1510      2.00000
    346       0.1751      2.00000
    347       0.2052      2.00000
    348       0.2140      2.00000
    349       0.2280      2.00000
    350       0.2346      2.00000
    351       0.2591      2.00000
    352       0.2793      2.00000
    353       0.3041      2.00000
    354       0.3313      2.00000
    355       0.3462      2.00000
    356       0.3793      2.00000
    357       0.4110      2.00000
    358       0.4226      2.00000
    359       0.4621      2.00000
    360       0.4757      2.00000
    361       0.4895      2.00000
    362       0.5319      2.00000
    363       0.5479      2.00000
    364       0.5586      2.00000
    365       0.6532      2.00000
    366       0.6723      2.00000
    367       0.6823      2.00000
    368       0.7036      2.00000
    369       0.7213      2.00000
    370       0.7521      2.00000
    371       0.8289      2.00000
    372       0.8586      2.00000
    373       0.9070      2.00000
    374       0.9206      2.00000
    375       0.9736      2.00000
    376       1.0066      2.00000
    377       1.0146      2.00000
    378       1.0461      2.00000
    379       1.0541      2.00000
    380       1.0899      2.00000
    381       1.1052      2.00000
    382       1.1156      2.00000
    383       1.1597      2.00000
    384       1.1648      2.00000
    385       1.1918      2.00000
    386       1.1996      2.00000
    387       1.2199      2.00000
    388       1.2376      2.00000
    389       1.2526      2.00000
    390       1.2650      2.00000
    391       1.2727      2.00000
    392       1.2865      2.00000
    393       1.2891      2.00000
    394       1.3205      2.00000
    395       1.3374      2.00000
    396       1.3475      2.00000
    397       1.3685      2.00000
    398       1.3767      2.00000
    399       1.3995      2.00000
    400       1.4021      2.00000
    401       1.4155      2.00000
    402       1.4329      2.00000
    403       1.4442      2.00000
    404       1.4717      2.00000
    405       1.4720      2.00000
    406       1.4827      2.00000
    407       1.4987      2.00000
    408       1.5104      2.00000
    409       1.5145      2.00000
    410       1.5450      2.00000
    411       1.5522      2.00000
    412       1.5707      2.00000
    413       1.6007      2.00000
    414       1.6128      2.00000
    415       1.6146      2.00000
    416       1.6267      2.00000
    417       1.6497      2.00000
    418       1.6525      2.00000
    419       1.6955      2.00000
    420       1.6988      2.00000
    421       1.7152      2.00000
    422       1.7465      2.00000
    423       1.7671      2.00000
    424       1.7871      2.00000
    425       1.8008      2.00000
    426       1.8232      2.00000
    427       1.8322      2.00000
    428       1.8780      2.00000
    429       1.9342      2.00000
    430       1.9688      2.00000
    431       1.9920      2.00000
    432       2.0469      2.00000
    433       7.2468      0.00000
    434       7.9425      0.00000
    435       8.0068      0.00000
    436       8.0737      0.00000
    437       8.0807      0.00000
    438       8.1595      0.00000
    439       8.2328      0.00000
    440       8.3526      0.00000
    441       8.4035      0.00000
    442       8.4400      0.00000
    443       8.4720      0.00000
    444       8.5156      0.00000
    445       8.5717      0.00000
    446       8.5960      0.00000
    447       8.6137      0.00000
    448       8.6281      0.00000
    449       8.6619      0.00000
    450       8.6710      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7693      0.00000
    454       8.7991      0.00000
    455       8.8189      0.00000
    456       8.8274      0.00000
    457       8.8635      0.00000
    458       8.8866      0.00000
    459       8.9084      0.00000
    460       8.9111      0.00000
    461       8.9507      0.00000
    462       8.9835      0.00000
    463       8.9978      0.00000
    464       9.0045      0.00000
    465       9.0306      0.00000
    466       9.0446      0.00000
    467       9.0736      0.00000
    468       9.0910      0.00000
    469       9.1073      0.00000
    470       9.1232      0.00000
    471       9.1477      0.00000
    472       9.1632      0.00000
    473       9.1797      0.00000
    474       9.2041      0.00000
    475       9.2166      0.00000
    476       9.2289      0.00000
    477       9.2354      0.00000
    478       9.2574      0.00000
    479       9.2612      0.00000
    480       9.2712      0.00000
    481       9.3016      0.00000
    482       9.3149      0.00000
    483       9.3303      0.00000
    484       9.3385      0.00000
    485       9.3638      0.00000
    486       9.3746      0.00000
    487       9.3966      0.00000
    488       9.4033      0.00000
    489       9.4135      0.00000
    490       9.4194      0.00000
    491       9.4375      0.00000
    492       9.4427      0.00000
    493       9.4637      0.00000
    494       9.4760      0.00000
    495       9.5003      0.00000
    496       9.5116      0.00000
    497       9.5279      0.00000
    498       9.5374      0.00000
    499       9.5515      0.00000
    500       9.5688      0.00000
    501       9.5762      0.00000
    502       9.6003      0.00000
    503       9.6069      0.00000
    504       9.6162      0.00000
    505       9.6237      0.00000
    506       9.6371      0.00000
    507       9.6435      0.00000
    508       9.6602      0.00000
    509       9.6770      0.00000
    510       9.6864      0.00000
    511       9.7043      0.00000
    512       9.7111      0.00000
    513       9.7126      0.00000
    514       9.7346      0.00000
    515       9.7677      0.00000
    516       9.7844      0.00000
    517       9.8066      0.00000
    518       9.8196      0.00000
    519       9.8404      0.00000
    520       9.8523      0.00000
    521       9.8551      0.00000
    522       9.8827      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2886      2.00000
      3     -36.2212      2.00000
      4     -36.1710      2.00000
      5     -36.1546      2.00000
      6     -36.1388      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8971      2.00000
     10     -35.8804      2.00000
     11     -35.8586      2.00000
     12     -35.8167      2.00000
     13     -35.7723      2.00000
     14     -35.7558      2.00000
     15     -35.7481      2.00000
     16     -35.7309      2.00000
     17     -35.7269      2.00000
     18     -35.7160      2.00000
     19     -35.6926      2.00000
     20     -35.6820      2.00000
     21     -35.6608      2.00000
     22     -35.5374      2.00000
     23     -35.5362      2.00000
     24     -35.5277      2.00000
     25     -35.5163      2.00000
     26     -35.4990      2.00000
     27     -35.4966      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4226      2.00000
     31     -18.8342      2.00000
     32     -18.6506      2.00000
     33     -18.5980      2.00000
     34     -18.3749      2.00000
     35     -18.3632      2.00000
     36     -18.3273      2.00000
     37     -18.3087      2.00000
     38     -18.2622      2.00000
     39     -18.2262      2.00000
     40     -18.2079      2.00000
     41     -18.1154      2.00000
     42     -18.1034      2.00000
     43     -18.0395      2.00000
     44     -18.0280      2.00000
     45     -18.0159      2.00000
     46     -17.9922      2.00000
     47     -17.9837      2.00000
     48     -17.9156      2.00000
     49     -17.8493      2.00000
     50     -17.6555      2.00000
     51     -17.6289      2.00000
     52     -17.5738      2.00000
     53     -17.5260      2.00000
     54     -17.4878      2.00000
     55     -17.4675      2.00000
     56     -17.4360      2.00000
     57     -17.4232      2.00000
     58     -17.3940      2.00000
     59     -17.3595      2.00000
     60     -17.3337      2.00000
     61     -17.3158      2.00000
     62     -17.3005      2.00000
     63     -17.2688      2.00000
     64     -17.2234      2.00000
     65     -17.2205      2.00000
     66     -17.2132      2.00000
     67     -17.2100      2.00000
     68     -17.1936      2.00000
     69     -17.1838      2.00000
     70     -17.1697      2.00000
     71     -17.1638      2.00000
     72     -17.1322      2.00000
     73     -17.1200      2.00000
     74     -17.1025      2.00000
     75     -17.0791      2.00000
     76     -17.0687      2.00000
     77     -17.0554      2.00000
     78     -17.0444      2.00000
     79     -17.0344      2.00000
     80     -17.0256      2.00000
     81     -17.0127      2.00000
     82     -17.0087      2.00000
     83     -17.0000      2.00000
     84     -16.9869      2.00000
     85     -16.9745      2.00000
     86     -16.9684      2.00000
     87     -16.9651      2.00000
     88     -16.9599      2.00000
     89     -16.9520      2.00000
     90     -16.9377      2.00000
     91     -16.9189      2.00000
     92     -16.9111      2.00000
     93     -16.8930      2.00000
     94     -16.8860      2.00000
     95     -16.8775      2.00000
     96     -16.8648      2.00000
     97     -16.8543      2.00000
     98     -16.8436      2.00000
     99     -16.8418      2.00000
    100     -16.8254      2.00000
    101     -16.8213      2.00000
    102     -16.8128      2.00000
    103     -16.7906      2.00000
    104     -16.7892      2.00000
    105     -16.7848      2.00000
    106     -16.7758      2.00000
    107     -16.7672      2.00000
    108     -16.7544      2.00000
    109     -16.7471      2.00000
    110     -16.7382      2.00000
    111     -16.7339      2.00000
    112     -16.7213      2.00000
    113     -16.7088      2.00000
    114     -16.6961      2.00000
    115     -16.6937      2.00000
    116     -16.6874      2.00000
    117     -16.6792      2.00000
    118     -16.6603      2.00000
    119     -16.6441      2.00000
    120     -16.6351      2.00000
    121     -16.6258      2.00000
    122     -16.6133      2.00000
    123     -16.5933      2.00000
    124     -16.5924      2.00000
    125     -16.5763      2.00000
    126     -16.5677      2.00000
    127     -16.5638      2.00000
    128     -16.5517      2.00000
    129     -16.5455      2.00000
    130     -16.5368      2.00000
    131     -16.5270      2.00000
    132     -16.4886      2.00000
    133     -16.4644      2.00000
    134     -16.4339      2.00000
    135     -16.4288      2.00000
    136     -16.3984      2.00000
    137     -16.3953      2.00000
    138     -16.3614      2.00000
    139     -16.3338      2.00000
    140     -15.8569      2.00000
    141     -15.7621      2.00000
    142     -15.7296      2.00000
    143     -15.6881      2.00000
    144     -15.5956      2.00000
    145     -15.5629      2.00000
    146     -15.5357      2.00000
    147     -15.4971      2.00000
    148     -15.4377      2.00000
    149     -15.4076      2.00000
    150     -15.3926      2.00000
    151     -15.3841      2.00000
    152     -15.3776      2.00000
    153     -15.3472      2.00000
    154     -15.3285      2.00000
    155     -15.3163      2.00000
    156     -15.2866      2.00000
    157     -15.2666      2.00000
    158     -15.2391      2.00000
    159     -15.2206      2.00000
    160     -15.2132      2.00000
    161     -15.1971      2.00000
    162     -15.1950      2.00000
    163     -15.1829      2.00000
    164     -15.1774      2.00000
    165     -15.1730      2.00000
    166     -15.1617      2.00000
    167     -15.1584      2.00000
    168     -15.1358      2.00000
    169     -15.1090      2.00000
    170     -15.0958      2.00000
    171     -15.0761      2.00000
    172     -15.0669      2.00000
    173     -15.0473      2.00000
    174     -15.0393      2.00000
    175     -15.0254      2.00000
    176     -15.0032      2.00000
    177     -14.9976      2.00000
    178     -14.9887      2.00000
    179     -14.9742      2.00000
    180     -14.9578      2.00000
    181     -14.9335      2.00000
    182     -14.9229      2.00000
    183     -14.9095      2.00000
    184     -14.8923      2.00000
    185     -14.8873      2.00000
    186     -14.8655      2.00000
    187     -14.8545      2.00000
    188     -14.8397      2.00000
    189     -14.8278      2.00000
    190     -14.8195      2.00000
    191     -14.7890      2.00000
    192     -14.7637      2.00000
    193     -14.7572      2.00000
    194     -14.7354      2.00000
    195     -14.7230      2.00000
    196     -14.5548      2.00000
    197     -14.5301      2.00000
    198     -14.4525      2.00000
    199      -6.5083      2.00000
    200      -5.4243      2.00000
    201      -5.3101      2.00000
    202      -5.2934      2.00000
    203      -5.0861      2.00000
    204      -5.0750      2.00000
    205      -4.9860      2.00000
    206      -4.9624      2.00000
    207      -4.9577      2.00000
    208      -4.9352      2.00000
    209      -4.8797      2.00000
    210      -4.7982      2.00000
    211      -4.7884      2.00000
    212      -4.7481      2.00000
    213      -4.7020      2.00000
    214      -4.6731      2.00000
    215      -4.6634      2.00000
    216      -4.6013      2.00000
    217      -4.5334      2.00000
    218      -3.6680      2.00000
    219      -3.4860      2.00000
    220      -3.4007      2.00000
    221      -3.2742      2.00000
    222      -3.2489      2.00000
    223      -3.1939      2.00000
    224      -3.1394      2.00000
    225      -3.0893      2.00000
    226      -3.0683      2.00000
    227      -3.0469      2.00000
    228      -3.0061      2.00000
    229      -2.9837      2.00000
    230      -2.9734      2.00000
    231      -2.9643      2.00000
    232      -2.9563      2.00000
    233      -2.9179      2.00000
    234      -2.9071      2.00000
    235      -2.8603      2.00000
    236      -2.8249      2.00000
    237      -2.8000      2.00000
    238      -2.7907      2.00000
    239      -2.7666      2.00000
    240      -2.7358      2.00000
    241      -2.7273      2.00000
    242      -2.7204      2.00000
    243      -2.7105      2.00000
    244      -2.6989      2.00000
    245      -2.6901      2.00000
    246      -2.6841      2.00000
    247      -2.6486      2.00000
    248      -2.6236      2.00000
    249      -2.6173      2.00000
    250      -2.5872      2.00000
    251      -2.5756      2.00000
    252      -2.5664      2.00000
    253      -2.5533      2.00000
    254      -2.5364      2.00000
    255      -2.5105      2.00000
    256      -2.4925      2.00000
    257      -2.4745      2.00000
    258      -2.4434      2.00000
    259      -2.4166      2.00000
    260      -2.3877      2.00000
    261      -2.3833      2.00000
    262      -2.3710      2.00000
    263      -2.3411      2.00000
    264      -2.3274      2.00000
    265      -2.3063      2.00000
    266      -2.2815      2.00000
    267      -2.2489      2.00000
    268      -2.2165      2.00000
    269      -2.1975      2.00000
    270      -2.1831      2.00000
    271      -2.1743      2.00000
    272      -2.1429      2.00000
    273      -2.1214      2.00000
    274      -2.0827      2.00000
    275      -2.0189      2.00000
    276      -1.9397      2.00000
    277      -1.6215      2.00000
    278      -1.4533      2.00000
    279      -1.2249      2.00000
    280      -1.1663      2.00000
    281      -1.0980      2.00000
    282      -1.0692      2.00000
    283      -0.9972      2.00000
    284      -0.9893      2.00000
    285      -0.9575      2.00000
    286      -0.8748      2.00000
    287      -0.8531      2.00000
    288      -0.8424      2.00000
    289      -0.8015      2.00000
    290      -0.7895      2.00000
    291      -0.7682      2.00000
    292      -0.7443      2.00000
    293      -0.7381      2.00000
    294      -0.7250      2.00000
    295      -0.6893      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6431      2.00000
    299      -0.6315      2.00000
    300      -0.6216      2.00000
    301      -0.5988      2.00000
    302      -0.5608      2.00000
    303      -0.5487      2.00000
    304      -0.5441      2.00000
    305      -0.5369      2.00000
    306      -0.4922      2.00000
    307      -0.4776      2.00000
    308      -0.4515      2.00000
    309      -0.4489      2.00000
    310      -0.4214      2.00000
    311      -0.3901      2.00000
    312      -0.3862      2.00000
    313      -0.3803      2.00000
    314      -0.3625      2.00000
    315      -0.3388      2.00000
    316      -0.3224      2.00000
    317      -0.3066      2.00000
    318      -0.3005      2.00000
    319      -0.2841      2.00000
    320      -0.2777      2.00000
    321      -0.2675      2.00000
    322      -0.2422      2.00000
    323      -0.2351      2.00000
    324      -0.2252      2.00000
    325      -0.2123      2.00000
    326      -0.2044      2.00000
    327      -0.1799      2.00000
    328      -0.1578      2.00000
    329      -0.1529      2.00000
    330      -0.1401      2.00000
    331      -0.1169      2.00000
    332      -0.1146      2.00000
    333      -0.0832      2.00000
    334      -0.0683      2.00000
    335      -0.0416      2.00000
    336      -0.0155      2.00000
    337      -0.0052      2.00000
    338       0.0143      2.00000
    339       0.0209      2.00000
    340       0.0497      2.00000
    341       0.0648      2.00000
    342       0.0728      2.00000
    343       0.0775      2.00000
    344       0.1372      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2081      2.00000
    349       0.2295      2.00000
    350       0.2441      2.00000
    351       0.2543      2.00000
    352       0.2782      2.00000
    353       0.3064      2.00000
    354       0.3357      2.00000
    355       0.3416      2.00000
    356       0.3850      2.00000
    357       0.4056      2.00000
    358       0.4311      2.00000
    359       0.4498      2.00000
    360       0.4810      2.00000
    361       0.4923      2.00000
    362       0.5191      2.00000
    363       0.5515      2.00000
    364       0.5605      2.00000
    365       0.6520      2.00000
    366       0.6817      2.00000
    367       0.6983      2.00000
    368       0.7093      2.00000
    369       0.7253      2.00000
    370       0.7515      2.00000
    371       0.8322      2.00000
    372       0.8593      2.00000
    373       0.9074      2.00000
    374       0.9486      2.00000
    375       0.9535      2.00000
    376       1.0017      2.00000
    377       1.0060      2.00000
    378       1.0396      2.00000
    379       1.0570      2.00000
    380       1.0913      2.00000
    381       1.1044      2.00000
    382       1.1278      2.00000
    383       1.1433      2.00000
    384       1.1512      2.00000
    385       1.1786      2.00000
    386       1.2145      2.00000
    387       1.2195      2.00000
    388       1.2436      2.00000
    389       1.2472      2.00000
    390       1.2599      2.00000
    391       1.2645      2.00000
    392       1.2884      2.00000
    393       1.3037      2.00000
    394       1.3265      2.00000
    395       1.3345      2.00000
    396       1.3468      2.00000
    397       1.3746      2.00000
    398       1.3798      2.00000
    399       1.3876      2.00000
    400       1.4122      2.00000
    401       1.4172      2.00000
    402       1.4331      2.00000
    403       1.4444      2.00000
    404       1.4543      2.00000
    405       1.4693      2.00000
    406       1.4843      2.00000
    407       1.4946      2.00000
    408       1.5081      2.00000
    409       1.5209      2.00000
    410       1.5351      2.00000
    411       1.5559      2.00000
    412       1.5809      2.00000
    413       1.5918      2.00000
    414       1.6095      2.00000
    415       1.6221      2.00000
    416       1.6278      2.00000
    417       1.6467      2.00000
    418       1.6654      2.00000
    419       1.6874      2.00000
    420       1.7058      2.00000
    421       1.7218      2.00000
    422       1.7478      2.00000
    423       1.7626      2.00000
    424       1.7883      2.00000
    425       1.8045      2.00000
    426       1.8228      2.00000
    427       1.8331      2.00000
    428       1.8774      2.00000
    429       1.9335      2.00000
    430       1.9691      2.00000
    431       1.9906      2.00000
    432       2.0458      2.00000
    433       7.2541      0.00000
    434       7.8709      0.00000
    435       8.0152      0.00000
    436       8.0970      0.00000
    437       8.1020      0.00000
    438       8.1402      0.00000
    439       8.2880      0.00000
    440       8.3783      0.00000
    441       8.3854      0.00000
    442       8.4400      0.00000
    443       8.4653      0.00000
    444       8.5050      0.00000
    445       8.5341      0.00000
    446       8.5804      0.00000
    447       8.6311      0.00000
    448       8.6459      0.00000
    449       8.6785      0.00000
    450       8.7105      0.00000
    451       8.7441      0.00000
    452       8.7475      0.00000
    453       8.7564      0.00000
    454       8.7798      0.00000
    455       8.8205      0.00000
    456       8.8417      0.00000
    457       8.8730      0.00000
    458       8.8911      0.00000
    459       8.9148      0.00000
    460       8.9222      0.00000
    461       8.9394      0.00000
    462       8.9464      0.00000
    463       8.9897      0.00000
    464       9.0085      0.00000
    465       9.0364      0.00000
    466       9.0375      0.00000
    467       9.0615      0.00000
    468       9.0829      0.00000
    469       9.1053      0.00000
    470       9.1231      0.00000
    471       9.1380      0.00000
    472       9.1454      0.00000
    473       9.1658      0.00000
    474       9.1798      0.00000
    475       9.1954      0.00000
    476       9.2186      0.00000
    477       9.2284      0.00000
    478       9.2499      0.00000
    479       9.2730      0.00000
    480       9.2877      0.00000
    481       9.2979      0.00000
    482       9.3066      0.00000
    483       9.3277      0.00000
    484       9.3425      0.00000
    485       9.3607      0.00000
    486       9.3640      0.00000
    487       9.3807      0.00000
    488       9.3834      0.00000
    489       9.4043      0.00000
    490       9.4218      0.00000
    491       9.4385      0.00000
    492       9.4466      0.00000
    493       9.4628      0.00000
    494       9.4948      0.00000
    495       9.5054      0.00000
    496       9.5203      0.00000
    497       9.5284      0.00000
    498       9.5548      0.00000
    499       9.5559      0.00000
    500       9.5616      0.00000
    501       9.5766      0.00000
    502       9.5911      0.00000
    503       9.5970      0.00000
    504       9.6125      0.00000
    505       9.6271      0.00000
    506       9.6340      0.00000
    507       9.6403      0.00000
    508       9.6525      0.00000
    509       9.6711      0.00000
    510       9.6924      0.00000
    511       9.6956      0.00000
    512       9.7169      0.00000
    513       9.7235      0.00000
    514       9.7417      0.00000
    515       9.7575      0.00000
    516       9.7725      0.00000
    517       9.8140      0.00000
    518       9.8268      0.00000
    519       9.8452      0.00000
    520       9.8592      0.00000
    521       9.8607      0.00000
    522       9.8849      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4167      2.00000
      2     -36.2886      2.00000
      3     -36.2212      2.00000
      4     -36.1710      2.00000
      5     -36.1546      2.00000
      6     -36.1388      2.00000
      7     -36.1025      2.00000
      8     -35.9527      2.00000
      9     -35.8971      2.00000
     10     -35.8804      2.00000
     11     -35.8586      2.00000
     12     -35.8167      2.00000
     13     -35.7723      2.00000
     14     -35.7558      2.00000
     15     -35.7481      2.00000
     16     -35.7309      2.00000
     17     -35.7269      2.00000
     18     -35.7160      2.00000
     19     -35.6926      2.00000
     20     -35.6820      2.00000
     21     -35.6608      2.00000
     22     -35.5374      2.00000
     23     -35.5362      2.00000
     24     -35.5277      2.00000
     25     -35.5163      2.00000
     26     -35.4990      2.00000
     27     -35.4966      2.00000
     28     -35.4321      2.00000
     29     -35.4296      2.00000
     30     -35.4226      2.00000
     31     -18.8116      2.00000
     32     -18.6554      2.00000
     33     -18.6133      2.00000
     34     -18.3796      2.00000
     35     -18.3718      2.00000
     36     -18.3348      2.00000
     37     -18.2941      2.00000
     38     -18.2697      2.00000
     39     -18.2382      2.00000
     40     -18.2058      2.00000
     41     -18.1127      2.00000
     42     -18.1011      2.00000
     43     -18.0397      2.00000
     44     -18.0367      2.00000
     45     -18.0174      2.00000
     46     -17.9970      2.00000
     47     -17.9777      2.00000
     48     -17.9081      2.00000
     49     -17.8507      2.00000
     50     -17.6728      2.00000
     51     -17.5787      2.00000
     52     -17.5548      2.00000
     53     -17.5284      2.00000
     54     -17.5199      2.00000
     55     -17.4828      2.00000
     56     -17.4127      2.00000
     57     -17.3978      2.00000
     58     -17.3770      2.00000
     59     -17.3524      2.00000
     60     -17.3357      2.00000
     61     -17.3204      2.00000
     62     -17.3144      2.00000
     63     -17.2886      2.00000
     64     -17.2379      2.00000
     65     -17.2149      2.00000
     66     -17.2138      2.00000
     67     -17.2073      2.00000
     68     -17.1910      2.00000
     69     -17.1758      2.00000
     70     -17.1744      2.00000
     71     -17.1616      2.00000
     72     -17.1375      2.00000
     73     -17.1264      2.00000
     74     -17.1125      2.00000
     75     -17.0852      2.00000
     76     -17.0735      2.00000
     77     -17.0634      2.00000
     78     -17.0416      2.00000
     79     -17.0346      2.00000
     80     -17.0211      2.00000
     81     -17.0135      2.00000
     82     -17.0088      2.00000
     83     -16.9980      2.00000
     84     -16.9831      2.00000
     85     -16.9712      2.00000
     86     -16.9647      2.00000
     87     -16.9541      2.00000
     88     -16.9539      2.00000
     89     -16.9470      2.00000
     90     -16.9293      2.00000
     91     -16.9235      2.00000
     92     -16.9153      2.00000
     93     -16.9017      2.00000
     94     -16.8948      2.00000
     95     -16.8846      2.00000
     96     -16.8648      2.00000
     97     -16.8605      2.00000
     98     -16.8484      2.00000
     99     -16.8351      2.00000
    100     -16.8281      2.00000
    101     -16.8213      2.00000
    102     -16.8033      2.00000
    103     -16.7921      2.00000
    104     -16.7858      2.00000
    105     -16.7782      2.00000
    106     -16.7747      2.00000
    107     -16.7681      2.00000
    108     -16.7630      2.00000
    109     -16.7418      2.00000
    110     -16.7341      2.00000
    111     -16.7274      2.00000
    112     -16.7175      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6971      2.00000
    116     -16.6786      2.00000
    117     -16.6759      2.00000
    118     -16.6699      2.00000
    119     -16.6485      2.00000
    120     -16.6392      2.00000
    121     -16.6227      2.00000
    122     -16.6141      2.00000
    123     -16.5955      2.00000
    124     -16.5905      2.00000
    125     -16.5831      2.00000
    126     -16.5690      2.00000
    127     -16.5640      2.00000
    128     -16.5496      2.00000
    129     -16.5431      2.00000
    130     -16.5392      2.00000
    131     -16.5304      2.00000
    132     -16.4825      2.00000
    133     -16.4659      2.00000
    134     -16.4302      2.00000
    135     -16.4281      2.00000
    136     -16.3986      2.00000
    137     -16.3976      2.00000
    138     -16.3625      2.00000
    139     -16.3332      2.00000
    140     -15.8783      2.00000
    141     -15.7451      2.00000
    142     -15.7258      2.00000
    143     -15.6808      2.00000
    144     -15.5925      2.00000
    145     -15.5641      2.00000
    146     -15.5447      2.00000
    147     -15.4768      2.00000
    148     -15.4554      2.00000
    149     -15.4104      2.00000
    150     -15.4093      2.00000
    151     -15.3688      2.00000
    152     -15.3587      2.00000
    153     -15.3423      2.00000
    154     -15.3346      2.00000
    155     -15.3239      2.00000
    156     -15.2897      2.00000
    157     -15.2738      2.00000
    158     -15.2401      2.00000
    159     -15.2177      2.00000
    160     -15.2067      2.00000
    161     -15.2014      2.00000
    162     -15.1952      2.00000
    163     -15.1903      2.00000
    164     -15.1741      2.00000
    165     -15.1699      2.00000
    166     -15.1668      2.00000
    167     -15.1608      2.00000
    168     -15.1309      2.00000
    169     -15.1093      2.00000
    170     -15.0926      2.00000
    171     -15.0813      2.00000
    172     -15.0679      2.00000
    173     -15.0464      2.00000
    174     -15.0415      2.00000
    175     -15.0241      2.00000
    176     -15.0069      2.00000
    177     -14.9957      2.00000
    178     -14.9823      2.00000
    179     -14.9766      2.00000
    180     -14.9579      2.00000
    181     -14.9335      2.00000
    182     -14.9206      2.00000
    183     -14.9133      2.00000
    184     -14.8889      2.00000
    185     -14.8864      2.00000
    186     -14.8634      2.00000
    187     -14.8564      2.00000
    188     -14.8453      2.00000
    189     -14.8241      2.00000
    190     -14.8189      2.00000
    191     -14.7904      2.00000
    192     -14.7665      2.00000
    193     -14.7550      2.00000
    194     -14.7357      2.00000
    195     -14.7239      2.00000
    196     -14.5540      2.00000
    197     -14.5295      2.00000
    198     -14.4530      2.00000
    199      -6.5033      2.00000
    200      -5.4333      2.00000
    201      -5.3436      2.00000
    202      -5.2453      2.00000
    203      -5.0823      2.00000
    204      -5.0777      2.00000
    205      -4.9864      2.00000
    206      -4.9699      2.00000
    207      -4.9650      2.00000
    208      -4.9336      2.00000
    209      -4.8769      2.00000
    210      -4.7975      2.00000
    211      -4.7908      2.00000
    212      -4.7475      2.00000
    213      -4.7068      2.00000
    214      -4.6733      2.00000
    215      -4.6591      2.00000
    216      -4.5984      2.00000
    217      -4.5343      2.00000
    218      -3.6688      2.00000
    219      -3.4427      2.00000
    220      -3.3970      2.00000
    221      -3.2773      2.00000
    222      -3.2405      2.00000
    223      -3.1621      2.00000
    224      -3.1058      2.00000
    225      -3.1001      2.00000
    226      -3.0813      2.00000
    227      -3.0779      2.00000
    228      -3.0133      2.00000
    229      -2.9968      2.00000
    230      -2.9770      2.00000
    231      -2.9569      2.00000
    232      -2.9279      2.00000
    233      -2.9181      2.00000
    234      -2.9019      2.00000
    235      -2.8660      2.00000
    236      -2.8280      2.00000
    237      -2.8148      2.00000
    238      -2.7826      2.00000
    239      -2.7602      2.00000
    240      -2.7484      2.00000
    241      -2.7463      2.00000
    242      -2.7264      2.00000
    243      -2.7155      2.00000
    244      -2.7037      2.00000
    245      -2.6961      2.00000
    246      -2.6677      2.00000
    247      -2.6599      2.00000
    248      -2.6312      2.00000
    249      -2.6146      2.00000
    250      -2.5917      2.00000
    251      -2.5785      2.00000
    252      -2.5644      2.00000
    253      -2.5565      2.00000
    254      -2.5503      2.00000
    255      -2.5103      2.00000
    256      -2.4899      2.00000
    257      -2.4755      2.00000
    258      -2.4406      2.00000
    259      -2.4142      2.00000
    260      -2.3971      2.00000
    261      -2.3855      2.00000
    262      -2.3736      2.00000
    263      -2.3399      2.00000
    264      -2.3340      2.00000
    265      -2.2969      2.00000
    266      -2.2810      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2016      2.00000
    270      -2.1844      2.00000
    271      -2.1807      2.00000
    272      -2.1460      2.00000
    273      -2.1192      2.00000
    274      -2.0776      2.00000
    275      -2.0162      2.00000
    276      -1.9384      2.00000
    277      -1.6226      2.00000
    278      -1.5217      2.00000
    279      -1.2276      2.00000
    280      -1.1341      2.00000
    281      -1.0893      2.00000
    282      -1.0434      2.00000
    283      -0.9775      2.00000
    284      -0.9703      2.00000
    285      -0.9535      2.00000
    286      -0.9076      2.00000
    287      -0.8692      2.00000
    288      -0.8209      2.00000
    289      -0.8053      2.00000
    290      -0.7867      2.00000
    291      -0.7675      2.00000
    292      -0.7624      2.00000
    293      -0.7216      2.00000
    294      -0.7161      2.00000
    295      -0.6950      2.00000
    296      -0.6837      2.00000
    297      -0.6755      2.00000
    298      -0.6498      2.00000
    299      -0.6291      2.00000
    300      -0.6228      2.00000
    301      -0.6091      2.00000
    302      -0.5575      2.00000
    303      -0.5484      2.00000
    304      -0.5366      2.00000
    305      -0.5203      2.00000
    306      -0.4912      2.00000
    307      -0.4693      2.00000
    308      -0.4572      2.00000
    309      -0.4447      2.00000
    310      -0.4240      2.00000
    311      -0.3813      2.00000
    312      -0.3798      2.00000
    313      -0.3747      2.00000
    314      -0.3573      2.00000
    315      -0.3475      2.00000
    316      -0.3201      2.00000
    317      -0.3099      2.00000
    318      -0.2965      2.00000
    319      -0.2888      2.00000
    320      -0.2768      2.00000
    321      -0.2650      2.00000
    322      -0.2489      2.00000
    323      -0.2378      2.00000
    324      -0.2243      2.00000
    325      -0.2135      2.00000
    326      -0.2079      2.00000
    327      -0.1797      2.00000
    328      -0.1669      2.00000
    329      -0.1397      2.00000
    330      -0.1297      2.00000
    331      -0.1235      2.00000
    332      -0.1133      2.00000
    333      -0.0878      2.00000
    334      -0.0644      2.00000
    335      -0.0589      2.00000
    336      -0.0134      2.00000
    337       0.0062      2.00000
    338       0.0109      2.00000
    339       0.0272      2.00000
    340       0.0475      2.00000
    341       0.0757      2.00000
    342       0.0820      2.00000
    343       0.0870      2.00000
    344       0.1216      2.00000
    345       0.1589      2.00000
    346       0.1681      2.00000
    347       0.1995      2.00000
    348       0.2141      2.00000
    349       0.2225      2.00000
    350       0.2432      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3027      2.00000
    354       0.3364      2.00000
    355       0.3486      2.00000
    356       0.3846      2.00000
    357       0.4067      2.00000
    358       0.4247      2.00000
    359       0.4552      2.00000
    360       0.4774      2.00000
    361       0.4926      2.00000
    362       0.5269      2.00000
    363       0.5513      2.00000
    364       0.5564      2.00000
    365       0.6512      2.00000
    366       0.6549      2.00000
    367       0.6803      2.00000
    368       0.7073      2.00000
    369       0.7236      2.00000
    370       0.8063      2.00000
    371       0.8284      2.00000
    372       0.8667      2.00000
    373       0.9079      2.00000
    374       0.9186      2.00000
    375       0.9557      2.00000
    376       0.9961      2.00000
    377       1.0213      2.00000
    378       1.0461      2.00000
    379       1.0501      2.00000
    380       1.0751      2.00000
    381       1.0881      2.00000
    382       1.1042      2.00000
    383       1.1463      2.00000
    384       1.1734      2.00000
    385       1.1962      2.00000
    386       1.2091      2.00000
    387       1.2248      2.00000
    388       1.2419      2.00000
    389       1.2484      2.00000
    390       1.2571      2.00000
    391       1.2731      2.00000
    392       1.2828      2.00000
    393       1.2935      2.00000
    394       1.3273      2.00000
    395       1.3407      2.00000
    396       1.3478      2.00000
    397       1.3735      2.00000
    398       1.3932      2.00000
    399       1.3966      2.00000
    400       1.4055      2.00000
    401       1.4178      2.00000
    402       1.4317      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5101      2.00000
    408       1.5148      2.00000
    409       1.5229      2.00000
    410       1.5336      2.00000
    411       1.5568      2.00000
    412       1.5745      2.00000
    413       1.5982      2.00000
    414       1.6098      2.00000
    415       1.6159      2.00000
    416       1.6255      2.00000
    417       1.6465      2.00000
    418       1.6656      2.00000
    419       1.6930      2.00000
    420       1.7005      2.00000
    421       1.7138      2.00000
    422       1.7376      2.00000
    423       1.7671      2.00000
    424       1.7817      2.00000
    425       1.8059      2.00000
    426       1.8222      2.00000
    427       1.8392      2.00000
    428       1.8727      2.00000
    429       1.9347      2.00000
    430       1.9692      2.00000
    431       1.9920      2.00000
    432       2.0461      2.00000
    433       7.2090      0.00000
    434       7.9328      0.00000
    435       7.9908      0.00000
    436       8.0614      0.00000
    437       8.1144      0.00000
    438       8.1377      0.00000
    439       8.2727      0.00000
    440       8.3360      0.00000
    441       8.4021      0.00000
    442       8.4705      0.00000
    443       8.4901      0.00000
    444       8.5120      0.00000
    445       8.5645      0.00000
    446       8.6011      0.00000
    447       8.6089      0.00000
    448       8.6363      0.00000
    449       8.6657      0.00000
    450       8.6947      0.00000
    451       8.7133      0.00000
    452       8.7412      0.00000
    453       8.7690      0.00000
    454       8.7997      0.00000
    455       8.8264      0.00000
    456       8.8437      0.00000
    457       8.8554      0.00000
    458       8.8788      0.00000
    459       8.8987      0.00000
    460       8.9441      0.00000
    461       8.9580      0.00000
    462       8.9753      0.00000
    463       8.9956      0.00000
    464       9.0168      0.00000
    465       9.0307      0.00000
    466       9.0456      0.00000
    467       9.0553      0.00000
    468       9.0959      0.00000
    469       9.1118      0.00000
    470       9.1418      0.00000
    471       9.1495      0.00000
    472       9.1635      0.00000
    473       9.1876      0.00000
    474       9.1973      0.00000
    475       9.2150      0.00000
    476       9.2250      0.00000
    477       9.2346      0.00000
    478       9.2406      0.00000
    479       9.2551      0.00000
    480       9.2641      0.00000
    481       9.2969      0.00000
    482       9.3076      0.00000
    483       9.3346      0.00000
    484       9.3443      0.00000
    485       9.3584      0.00000
    486       9.3678      0.00000
    487       9.3732      0.00000
    488       9.3895      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4313      0.00000
    492       9.4345      0.00000
    493       9.4654      0.00000
    494       9.4767      0.00000
    495       9.4944      0.00000
    496       9.5220      0.00000
    497       9.5390      0.00000
    498       9.5491      0.00000
    499       9.5687      0.00000
    500       9.5747      0.00000
    501       9.5863      0.00000
    502       9.5984      0.00000
    503       9.6017      0.00000
    504       9.6150      0.00000
    505       9.6277      0.00000
    506       9.6483      0.00000
    507       9.6562      0.00000
    508       9.6641      0.00000
    509       9.6860      0.00000
    510       9.7004      0.00000
    511       9.7065      0.00000
    512       9.7165      0.00000
    513       9.7232      0.00000
    514       9.7409      0.00000
    515       9.7622      0.00000
    516       9.7800      0.00000
    517       9.7989      0.00000
    518       9.8092      0.00000
    519       9.8262      0.00000
    520       9.8532      0.00000
    521       9.8612      0.00000
    522       9.8744      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.19548-16756.75154-15822.22744     5.08887     0.77774   -51.08907
  Hartree  5566.03954  5663.99490  6099.19759     4.12144     3.95990   -25.18173
  E(xc)   -4054.10052 -4053.40844 -4049.04049     0.13897    -0.23914    -0.10283
  Local   -1895.38112 -2172.38264 -3467.62846    -5.56859   -10.29019    71.16629
  n-local -2183.68554 -2182.97070 -2200.12037     0.19709     1.01710    -0.86432
  augment  1164.24477  1163.48215  1164.42554    -0.28542     0.18471     0.47153
  Kinetic 15141.72029 15124.42293 15062.61149    -6.18385     3.29212     5.41474
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45457   -49.70985   -48.87865    -2.49149    -1.29775    -0.18539
  in kB     -47.38242   -48.60993   -47.79712    -2.43636    -1.26903    -0.18129
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.589E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   0.137E-03 0.239E-04 0.420E-04
   0.973E+02 0.555E+01 0.981E+02   -.117E+03 0.268E+01 -.125E+03   0.199E+02 -.822E+01 0.266E+02   -.967E-04 -.218E-03 0.175E-05
   0.107E+03 0.803E+01 0.911E+02   -.125E+03 0.219E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   0.110E-03 0.813E-04 -.180E-03
   -.888E+02 0.415E+01 -.985E+02   0.105E+03 -.155E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   0.350E-06 0.827E-04 -.277E-04
   -.113E+03 0.367E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.193E+02 0.888E+01 -.272E+02   -.419E-03 -.337E-03 0.601E-03
   -.902E+02 -.103E+01 -.994E+02   0.107E+03 -.955E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.191E-03 0.108E-03 -.541E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.924E+00 0.199E+02 0.265E+02   0.310E-04 0.821E-04 0.612E-04
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.332E+01 0.205E+02 0.272E+02   0.323E-04 -.621E-04 0.195E-04
   -.648E+02 0.898E+02 0.845E+02   0.654E+02 -.110E+03 -.109E+03   -.577E+00 0.201E+02 0.250E+02   -.215E-03 -.121E-03 -.771E-04
   0.401E+02 -.741E+02 -.101E+03   -.390E+02 0.937E+02 0.128E+03   -.106E+01 -.196E+02 -.266E+02   0.203E-03 0.123E-03 0.289E-04
   0.676E+02 -.893E+02 -.104E+03   -.708E+02 0.110E+03 0.131E+03   0.324E+01 -.207E+02 -.275E+02   0.414E-03 0.455E-04 0.744E-03
   0.451E+02 -.746E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.402E+00 -.197E+02 -.275E+02   0.132E-03 -.121E-03 -.581E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.975E+01 0.270E+02   -.653E-04 0.917E-04 0.117E-03
   -.361E+02 -.838E+02 0.993E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.931E+01 0.279E+02   -.624E-04 -.192E-03 0.553E-04
   -.435E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.131E+03   -.167E+02 -.820E+01 0.265E+02   0.876E-04 0.264E-03 0.779E-04
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.131E+03   0.171E+02 0.752E+01 -.271E+02   0.127E-03 0.903E-04 -.278E-03
   0.560E+02 0.712E+02 -.993E+02   -.741E+02 -.777E+02 0.128E+03   0.181E+02 0.651E+01 -.289E+02   -.351E-03 -.130E-02 -.398E-04
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.851E+01 -.279E+02   0.199E-03 0.272E-04 -.611E-03
   -.912E+02 -.551E+01 0.101E+03   0.108E+03 -.374E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   0.861E-04 0.101E-03 0.205E-04
   -.996E+02 -.107E+01 0.986E+02   0.116E+03 -.845E+01 -.127E+03   -.162E+02 0.952E+01 0.288E+02   -.417E-04 -.186E-03 0.769E-03
   -.910E+02 -.121E+01 0.104E+03   0.108E+03 -.841E+01 -.131E+03   -.168E+02 0.962E+01 0.265E+02   -.778E-05 0.773E-04 -.732E-03
   0.856E+02 0.109E+01 -.102E+03   -.102E+03 0.944E+01 0.130E+03   0.160E+02 -.105E+02 -.275E+02   0.144E-03 0.670E-04 0.555E-04
   0.903E+02 0.213E+01 -.918E+02   -.105E+03 0.848E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.360E-03 -.103E-03 0.651E-03
   0.843E+02 0.654E+01 -.101E+03   -.100E+03 0.330E+01 0.129E+03   0.161E+02 -.984E+01 -.282E+02   -.679E-04 0.131E-03 -.609E-03
   0.514E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.608E-01 -.199E+02 0.272E+02   0.139E-03 0.165E-03 -.140E-03
   0.573E+02 -.829E+02 0.995E+02   -.573E+02 0.102E+03 -.128E+03   -.118E-02 -.196E+02 0.283E+02   0.184E-03 0.626E-04 0.747E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.185E+00 -.196E+02 0.265E+02   -.664E-05 -.151E-03 -.732E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.947E+02 0.128E+03   0.144E+01 0.194E+02 -.272E+02   0.334E-04 0.113E-03 0.358E-04
   -.511E+02 0.811E+02 -.844E+02   0.482E+02 -.101E+03 0.110E+03   0.292E+01 0.196E+02 -.254E+02   -.360E-03 0.312E-03 0.432E-03
   -.504E+02 0.774E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.719E+00 0.200E+02 -.280E+02   0.110E-03 -.479E-04 -.614E-03
   0.433E+02 0.842E+02 0.100E+03   -.603E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.462E-04 -.282E-04 -.550E-05
   0.523E+02 0.621E+02 0.109E+03   -.675E+02 -.715E+02 -.135E+03   0.152E+02 0.940E+01 0.261E+02   -.305E-03 -.195E-03 0.296E-03
   0.469E+02 0.816E+02 0.989E+02   -.643E+02 -.920E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   0.174E-03 0.292E-03 -.689E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   -.115E-03 -.163E-03 0.562E-04
   -.496E+02 -.805E+02 -.104E+03   0.677E+02 0.895E+02 0.129E+03   -.181E+02 -.903E+01 -.255E+02   -.234E-03 0.308E-03 0.586E-03
   -.416E+02 -.849E+02 -.977E+02   0.591E+02 0.965E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   -.168E-04 -.301E-03 -.612E-03
   -.644E+02 -.237E+02 -.189E+01   0.901E+02 0.429E+02 0.232E+01   -.258E+02 -.192E+02 -.422E+00   0.676E-05 -.336E-04 0.115E-03
   -.730E+02 -.269E+02 -.122E+02   0.990E+02 0.459E+02 0.138E+02   -.259E+02 -.190E+02 -.152E+01   -.363E-03 0.265E-03 0.339E-03
   -.626E+02 -.252E+02 -.729E+00   0.886E+02 0.443E+02 0.133E+01   -.260E+02 -.191E+02 -.596E+00   0.204E-04 0.133E-03 -.622E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.430E+02 -.286E+01   0.258E+02 0.190E+02 0.571E+00   -.740E-04 -.205E-04 -.749E-04
   0.743E+02 0.192E+02 0.800E-01   -.979E+02 -.410E+02 -.504E+00   0.236E+02 0.218E+02 0.420E+00   -.341E-03 0.201E-03 0.936E-03
   0.651E+02 0.229E+02 0.424E+01   -.908E+02 -.420E+02 -.437E+01   0.257E+02 0.191E+02 0.127E+00   0.157E-03 0.162E-03 -.701E-03
   0.524E+02 -.415E+02 -.171E+01   -.819E+02 0.542E+02 0.190E+01   0.295E+02 -.127E+02 -.190E+00   0.977E-04 0.772E-04 0.194E-03
   0.533E+02 -.371E+02 -.589E+01   -.827E+02 0.508E+02 0.570E+01   0.294E+02 -.137E+02 0.191E+00   0.180E-03 0.427E-03 0.423E-03
   0.506E+02 -.521E+02 0.158E+01   -.799E+02 0.650E+02 -.977E+00   0.293E+02 -.129E+02 -.601E+00   0.756E-04 0.524E-04 -.422E-03
   -.524E+02 0.460E+02 0.170E+01   0.818E+02 -.587E+02 -.200E+01   -.293E+02 0.127E+02 0.295E+00   0.462E-04 0.827E-04 -.460E-04
   -.590E+02 0.227E+02 0.587E+01   0.897E+02 -.343E+02 -.643E+01   -.307E+02 0.116E+02 0.560E+00   0.166E-03 -.354E-03 0.672E-03
   -.524E+02 0.422E+02 0.351E+01   0.818E+02 -.550E+02 -.353E+01   -.294E+02 0.128E+02 0.266E-01   -.179E-03 0.195E-03 -.737E-03
   0.115E+02 0.665E+02 0.448E+01   -.778E+01 -.984E+02 -.489E+01   -.373E+01 0.319E+02 0.401E+00   0.807E-04 0.131E-03 0.156E-03
   0.119E+02 0.704E+02 0.375E+01   -.752E+01 -.102E+03 -.456E+01   -.439E+01 0.317E+02 0.804E+00   0.133E-03 -.707E-05 0.352E-03
   0.914E+01 0.709E+02 0.122E+02   -.541E+01 -.103E+03 -.129E+02   -.372E+01 0.321E+02 0.666E+00   0.283E-03 -.354E-04 -.409E-03
   -.951E+01 -.692E+02 -.715E+01   0.605E+01 0.101E+03 0.787E+01   0.346E+01 -.320E+02 -.718E+00   0.567E-04 0.799E-05 -.900E-04
   0.148E+02 -.558E+02 -.542E+01   -.223E+02 0.869E+02 0.564E+01   0.750E+01 -.312E+02 -.222E+00   -.124E-03 0.350E-04 0.850E-03
   -.111E+02 -.658E+02 -.328E+01   0.739E+01 0.976E+02 0.403E+01   0.373E+01 -.318E+02 -.751E+00   0.843E-04 -.161E-03 -.756E-03
   -.860E+02 0.133E+02 0.621E+01   0.114E+03 0.149E+01 -.730E+01   -.285E+02 -.148E+02 0.109E+01   -.136E-03 -.328E-04 0.250E-03
   -.842E+02 0.804E+01 0.172E+02   0.112E+03 0.738E+01 -.203E+02   -.282E+02 -.154E+02 0.308E+01   -.549E-04 -.783E-04 0.203E-04
   -.874E+02 0.177E+02 0.629E+01   0.116E+03 -.282E+01 -.702E+01   -.285E+02 -.149E+02 0.719E+00   0.197E-03 0.194E-03 -.304E-03
   0.864E+02 -.133E+02 -.438E+01   -.115E+03 -.137E+01 0.424E+01   0.286E+02 0.147E+02 0.135E+00   -.327E-04 0.138E-03 -.849E-04
   0.668E+02 0.104E+02 -.216E+02   -.930E+02 -.271E+02 0.240E+02   0.262E+02 0.167E+02 -.236E+01   0.875E-04 0.203E-05 0.659E-03
   0.853E+02 -.122E+02 0.206E+01   -.114E+03 -.264E+01 -.204E+01   0.285E+02 0.148E+02 -.934E-02   0.271E-03 0.176E-03 -.748E-03
   0.318E+02 -.810E+02 0.526E+01   -.588E+02 0.983E+02 -.628E+01   0.270E+02 -.172E+02 0.103E+01   0.108E-03 -.340E-04 0.207E-03
   0.304E+02 -.791E+02 0.631E+01   -.575E+02 0.963E+02 -.873E+01   0.272E+02 -.172E+02 0.242E+01   -.109E-03 0.173E-03 -.729E-05
   0.322E+02 -.869E+02 0.490E+01   -.595E+02 0.104E+03 -.550E+01   0.273E+02 -.174E+02 0.603E+00   -.215E-03 0.206E-03 -.408E-03
   -.330E+02 0.821E+02 -.247E+01   0.601E+02 -.995E+02 0.206E+01   -.271E+02 0.175E+02 0.410E+00   0.239E-03 -.839E-04 -.177E-03
   -.558E+02 0.514E+02 -.181E+01   0.840E+02 -.648E+02 0.273E+01   -.282E+02 0.135E+02 -.926E+00   0.281E-03 0.262E-04 0.840E-03
   -.322E+02 0.799E+02 0.127E+01   0.592E+02 -.972E+02 -.123E+01   -.271E+02 0.172E+02 -.403E-01   -.133E-03 0.185E-03 -.705E-03
   0.549E+02 0.675E+02 -.295E+01   -.563E+02 -.995E+02 0.308E+01   0.140E+01 0.320E+02 -.131E+00   0.981E-05 0.211E-03 0.174E-03
   0.641E+02 0.690E+02 -.935E+01   -.664E+02 -.101E+03 0.953E+01   0.236E+01 0.322E+02 -.182E+00   0.151E-03 0.537E-03 0.359E-03
   0.532E+02 0.641E+02 -.101E+02   -.544E+02 -.961E+02 0.121E+02   0.126E+01 0.320E+02 -.201E+01   0.101E-04 -.414E-04 -.576E-03
   -.518E+02 -.672E+02 0.942E+01   0.531E+02 0.991E+02 -.115E+02   -.132E+01 -.320E+02 0.210E+01   0.111E-03 0.956E-04 -.247E-05
   -.410E+02 -.669E+02 0.245E+02   0.413E+02 0.990E+02 -.299E+02   -.270E+00 -.320E+02 0.539E+01   -.290E-03 0.433E-03 0.111E-02
   -.546E+02 -.688E+02 0.107E+02   0.561E+02 0.101E+03 -.120E+02   -.144E+01 -.321E+02 0.127E+01   -.296E-04 -.233E-03 -.627E-03
   -.770E-01 0.211E+00 0.311E+02   0.252E+00 0.251E+00 -.640E+02   -.177E+00 -.463E+00 0.329E+02   0.300E-04 0.437E-04 0.224E-03
   -.348E+01 -.314E+01 0.197E+02   0.549E+01 0.789E+01 -.525E+02   -.200E+01 -.474E+01 0.328E+02   -.268E-03 -.440E-03 -.540E-03
   0.221E+01 0.271E+01 0.517E+02   -.204E+01 -.202E+01 -.846E+02   -.172E+00 -.685E+00 0.328E+02   -.396E-04 -.128E-03 0.990E-06
   -.554E+00 -.300E-01 0.279E+02   0.100E+01 0.934E+00 -.608E+02   -.448E+00 -.903E+00 0.329E+02   -.292E-05 -.167E-04 -.145E-03
   0.401E+02 0.907E+02 0.606E+00   -.507E+02 -.120E+03 -.224E+02   0.106E+02 0.294E+02 0.218E+02   -.242E-03 -.370E-03 0.130E-03
   0.410E+00 -.303E-01 0.354E+02   -.299E+00 0.590E+00 -.682E+02   -.112E+00 -.562E+00 0.329E+02   0.214E-04 0.984E-05 -.527E-03
   0.107E+03 0.464E+02 0.448E+01   -.105E+03 -.472E+02 -.438E+01   -.191E+01 0.811E+00 -.108E+00   0.157E-03 0.852E-05 0.111E-03
   0.100E+03 0.348E+02 -.260E+02   -.983E+02 -.357E+02 0.247E+02   -.188E+01 0.966E+00 0.129E+01   0.293E-03 -.315E-04 0.881E-04
   0.115E+03 0.544E+02 0.208E+02   -.113E+03 -.551E+02 -.199E+02   -.187E+01 0.727E+00 -.895E+00   0.416E-04 0.133E-03 -.643E-03
   -.108E+03 -.484E+02 -.495E+01   0.106E+03 0.491E+02 0.449E+01   0.200E+01 -.755E+00 0.462E+00   0.104E-04 -.177E-03 -.284E-05
   -.120E+03 -.792E+02 -.103E+02   0.117E+03 0.780E+02 0.102E+02   0.307E+01 0.119E+01 0.891E-01   -.369E-03 -.881E-04 0.131E-02
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.468E+02 -.174E+02   0.200E+01 -.789E+00 -.562E+00   -.324E-04 -.165E-05 -.128E-02
   -.964E+02 0.691E+02 0.504E+01   0.961E+02 -.671E+02 -.500E+01   0.341E+00 -.208E+01 -.357E-01   0.145E-04 0.144E-04 0.812E-04
   -.953E+02 0.660E+02 -.161E+02   0.951E+02 -.642E+02 0.152E+02   0.232E+00 -.182E+01 0.943E+00   -.380E-03 -.150E-03 0.675E-03
   -.980E+02 0.786E+02 0.281E+02   0.978E+02 -.765E+02 -.273E+02   0.124E+00 -.206E+01 -.766E+00   -.124E-03 -.298E-03 -.759E-03
   0.916E+02 -.703E+02 -.198E+01   -.913E+02 0.682E+02 0.178E+01   -.297E+00 0.212E+01 0.197E+00   0.305E-03 0.135E-03 -.132E-03
   0.108E+03 -.370E+02 -.523E+01   -.106E+03 0.352E+02 0.545E+01   -.222E+01 0.182E+01 -.215E+00   0.452E-03 -.216E-03 0.151E-02
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.302E+00 0.213E+01 -.550E+00   0.586E-04 -.823E-04 -.113E-02
   -.117E+02 -.118E+03 0.624E+01   0.100E+02 0.117E+03 -.611E+01   0.163E+01 0.135E+01 -.131E+00   -.618E-04 0.182E-04 -.133E-04
   -.101E+02 -.117E+03 -.155E+02   0.862E+01 0.115E+03 0.149E+02   0.145E+01 0.143E+01 0.600E+00   0.465E-04 -.848E-04 0.516E-03
   -.727E+01 -.120E+03 0.357E+02   0.565E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   0.614E-04 -.956E-04 -.565E-03
   0.132E+02 0.112E+03 -.489E+01   -.116E+02 -.111E+03 0.450E+01   -.165E+01 -.129E+01 0.395E+00   -.201E-03 -.912E-04 -.221E-03
   -.538E+02 0.106E+03 -.801E+01   0.526E+02 -.104E+03 0.785E+01   0.124E+01 -.261E+01 0.158E+00   -.446E-03 0.305E-04 0.142E-02
   0.116E+02 0.117E+03 0.126E+02   -.992E+01 -.116E+03 -.122E+02   -.164E+01 -.129E+01 -.464E+00   0.121E-03 0.694E-04 -.125E-02
   0.641E+01 0.562E+01 -.708E+02   -.622E+01 -.552E+01 0.703E+02   -.192E+00 -.102E+00 0.518E+00   0.875E-04 0.389E-03 -.133E-03
   -.682E+01 -.158E+02 -.296E+02   0.653E+01 0.154E+02 0.306E+02   0.293E+00 0.420E+00 -.989E+00   0.139E-03 0.365E-03 0.540E-03
   0.280E+01 -.695E+00 -.449E+02   -.274E+01 0.669E+00 0.453E+02   -.592E-01 0.200E-01 -.428E+00   0.428E-04 0.116E-03 -.568E-03
   -.533E+00 0.982E+01 0.364E+02   0.651E+00 -.962E+01 -.372E+02   -.114E+00 -.202E+00 0.814E+00   -.108E-03 0.464E-04 -.279E-03
   0.110E+01 -.450E+01 0.652E+02   -.147E+01 0.465E+01 -.643E+02   0.374E+00 -.147E+00 -.889E+00   -.563E-04 0.845E-04 0.584E-03
   -.186E+01 -.358E+00 0.588E+02   0.183E+01 0.369E+00 -.586E+02   0.241E-01 -.115E-01 -.150E+00   -.880E-04 0.661E-04 -.428E-03
   0.385E+01 -.560E+00 -.600E+02   -.375E+01 0.532E+00 0.598E+02   -.102E+00 0.244E-01 0.172E+00   -.495E-04 0.465E-04 0.332E-03
   0.111E+02 -.152E+02 -.639E+02   -.113E+02 0.150E+02 0.631E+02   0.200E+00 0.192E+00 0.758E+00   -.160E-04 0.239E-04 0.137E-02
   0.429E+01 -.282E+01 -.377E+02   -.425E+01 0.279E+01 0.386E+02   -.377E-01 0.178E-01 -.834E+00   -.805E-04 0.214E-03 -.169E-02
   -.349E+01 0.397E+01 0.444E+02   0.347E+01 -.392E+01 -.448E+02   0.217E-01 -.530E-01 0.436E+00   0.119E-03 0.198E-03 0.218E-03
   -.298E+01 0.219E+02 0.305E+02   0.320E+01 -.218E+02 -.315E+02   -.227E+00 -.804E-01 0.942E+00   0.255E-03 0.440E-03 0.170E-02
   -.523E+01 -.283E+01 0.700E+02   0.507E+01 0.282E+01 -.695E+02   0.156E+00 0.123E-01 -.537E+00   0.438E-04 0.415E-04 -.180E-02
   0.102E+02 0.415E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.752E+00 -.181E+00   -.639E-04 -.127E-04 0.995E-04
   0.127E+02 0.392E+02 0.457E+01   -.136E+02 -.386E+02 -.466E+01   0.970E+00 -.661E+00 0.843E-01   0.151E-03 -.101E-03 0.196E-03
   0.844E+01 0.456E+02 0.336E+01   -.940E+01 -.448E+02 -.285E+01   0.952E+00 -.743E+00 -.514E+00   0.567E-04 -.292E-03 -.534E-03
   -.749E+01 -.426E+02 -.103E+01   0.847E+01 0.417E+02 0.839E+00   -.979E+00 0.811E+00 0.191E+00   -.113E-03 -.393E-04 -.777E-05
   -.175E+02 -.296E+02 -.718E+01   0.194E+02 0.286E+02 0.700E+01   -.184E+01 0.103E+01 0.166E+00   -.425E-04 -.223E-03 0.636E-03
   -.101E+02 -.407E+02 0.305E+01   0.111E+02 0.399E+02 -.264E+01   -.103E+01 0.798E+00 -.413E+00   -.213E-04 -.164E-03 -.549E-03
   -.411E+02 -.129E+02 0.182E+01   0.409E+02 0.117E+02 -.171E+01   0.163E+00 0.126E+01 -.112E+00   -.117E-03 -.131E-03 0.150E-03
   -.430E+02 -.171E+02 0.174E+01   0.427E+02 0.158E+02 -.224E+01   0.266E+00 0.135E+01 0.475E+00   -.115E-03 -.182E-03 0.233E-03
   -.441E+02 -.125E+02 0.907E+00   0.438E+02 0.115E+02 -.273E+00   0.259E+00 0.103E+01 -.629E+00   0.254E-04 0.158E-03 -.219E-03
   0.398E+02 0.132E+02 -.373E+00   -.396E+02 -.120E+02 0.421E+00   -.195E+00 -.126E+01 -.543E-01   -.249E-03 -.146E-03 0.433E-04
   0.455E+02 -.375E+01 -.200E+01   -.455E+02 0.584E+01 0.210E+01   0.876E-01 -.209E+01 -.108E+00   0.516E-05 -.204E-04 0.586E-03
   0.410E+02 0.128E+02 0.281E+01   -.408E+02 -.115E+02 -.244E+01   -.186E+00 -.135E+01 -.372E+00   -.380E-04 0.435E-05 -.689E-03
   0.313E+02 -.285E+02 0.207E+00   -.302E+02 0.290E+02 -.356E-01   -.114E+01 -.521E+00 -.174E+00   -.709E-05 -.107E-03 0.976E-04
   0.324E+02 -.295E+02 -.653E+01   -.316E+02 0.298E+02 0.623E+01   -.819E+00 -.322E+00 0.306E+00   0.338E-04 -.598E-04 0.249E-03
   0.296E+02 -.360E+02 0.325E+01   -.285E+02 0.365E+02 -.255E+01   -.113E+01 -.509E+00 -.701E+00   -.121E-03 0.421E-04 -.359E-03
   -.301E+02 0.280E+02 0.141E+01   0.289E+02 -.285E+02 -.159E+01   0.120E+01 0.557E+00 0.176E+00   0.115E-03 -.554E-04 -.206E-03
   -.166E+02 0.150E+02 0.111E+02   0.165E+02 -.152E+02 -.897E+01   0.127E+00 0.195E+00 -.219E+01   0.218E-03 0.553E-03 0.934E-03
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.287E+02 -.311E+01   0.120E+01 0.436E+00 -.413E+00   -.780E-04 -.440E-04 -.628E-03
   0.813E+00 0.167E+01 -.746E+02   -.921E+00 -.186E+01 0.825E+02   0.110E+00 0.190E+00 -.785E+01   -.159E-05 -.742E-05 -.219E-04
   0.129E+01 -.164E+01 -.777E+02   -.950E+00 0.301E+01 0.857E+02   -.341E+00 -.138E+01 -.798E+01   -.679E-06 0.130E-04 0.257E-03
   0.135E+00 0.824E+00 -.750E+02   -.155E+00 -.945E+00 0.828E+02   0.184E-01 0.117E+00 -.785E+01   0.121E-05 0.141E-05 -.710E-04
   0.320E+00 0.877E+00 -.751E+02   -.364E+00 -.977E+00 0.830E+02   0.424E-01 0.978E-01 -.786E+01   -.230E-05 0.659E-05 0.332E-05
   -.783E+01 -.122E+02 0.249E+02   0.943E+01 0.163E+02 -.276E+02   -.159E+01 -.413E+01 0.272E+01   0.766E-05 0.158E-04 0.141E-03
   0.504E+00 0.169E+01 -.735E+02   -.548E+00 -.190E+01 0.813E+02   0.446E-01 0.211E+00 -.783E+01   -.213E-05 -.129E-04 -.178E-03
   0.374E+01 0.925E+01 -.750E+02   -.421E+01 -.103E+02 0.828E+02   0.490E+00 0.111E+01 -.781E+01   -.439E-04 -.715E-04 0.191E-03
 -----------------------------------------------------------------------------------------------
   -.637E+01 -.148E+02 -.140E+03   0.175E-12 0.327E-12 -.256E-12   0.638E+01 0.148E+02 0.140E+03   0.299E-03 0.150E-02 -.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83500      0.69957      0.43128        -0.005493     -0.002523     -0.002502
      2.74385      0.64062      7.37714         0.008397      0.005580     -0.000004
      2.83344      0.68109     14.24736         0.000634     -0.000922      0.005906
      1.89582      7.52859      6.37925        -0.001952     -0.000822     -0.000078
      2.09621      7.57767     13.25538         0.003781      0.001892     -0.000538
      1.90450      7.54979     20.20780         0.003113     -0.004701      0.002548
      7.56737      2.12187      0.44625        -0.001134     -0.004447     -0.001530
      7.65576      2.09071      7.38946        -0.006284      0.002966     -0.000214
      7.49448      2.13252     14.28348         0.006751      0.003365      0.004625
     -2.69798      6.12330      6.36439        -0.005002      0.000345      0.001658
     -2.89878      6.21742     13.22107        -0.004944     -0.002642     -0.003759
     -2.72914      6.13766     20.19248        -0.003961      0.000296      0.002027
      3.94642      5.44771      0.41565        -0.000611     -0.004465     -0.004159
      3.93423      5.37203      7.32445         0.001295      0.008239     -0.000628
      3.91778      5.32668     14.18594        -0.005565     -0.008957     -0.000672
      0.83202      2.93052      6.41220        -0.001471     -0.002856     -0.000725
      0.81436      2.88186     13.39561         0.008191      0.024937      0.023209
      0.83541      2.90698     20.23141        -0.002446      0.001855      0.005006
      1.92159      7.60571      3.88243        -0.004067     -0.002178      0.003134
      1.94426      7.55119     10.77145        -0.006376      0.001510      0.003537
      1.91073      7.58341     17.70569        -0.003979     -0.002684     -0.003642
      2.93054      0.72950      2.93313        -0.002479     -0.000878      0.002874
      3.00705      0.71604      9.87329        -0.001684      0.001793      0.000070
      2.90992      0.67666     16.74912         0.004768     -0.002807     -0.004331
     -2.72278      6.15375      3.86295        -0.004600     -0.005214      0.006196
     -2.75105      6.16634     10.74083         0.001618     -0.001881      0.000838
     -2.73590      6.14881     17.69015         0.001542      0.001269     -0.005093
      7.45712      2.16267      2.94467        -0.003987     -0.005585      0.004778
      7.36398      2.16677      9.87013         0.002652     -0.011472      0.009359
      7.44520      2.14971     16.78214        -0.002848      0.001889     -0.004998
      0.82659      2.73399      3.91501         0.001055      0.001088     -0.000078
      0.76301      2.43457     10.95867         0.014553      0.014540      0.032767
      0.81558      2.78944     17.73496        -0.004011     -0.010497     -0.002634
      3.96380      5.43856      2.91728         0.000587      0.000145      0.001509
      3.96614      5.38255      9.83331         0.000094     -0.001916      0.000657
      3.95353      5.48889     16.69671         0.000809      0.012677     -0.007565
     -0.83938      4.03549      1.70169        -0.004606     -0.004031      0.000606
     -0.82624      4.00589      8.69174         0.006358     -0.002533     -0.000302
     -0.87162      4.02718     15.53092         0.004678      0.003331      0.005046
      5.62867      4.25549      5.10116        -0.006793     -0.005672      0.001031
      5.68355      4.17752     11.98992         0.007849     -0.007246     -0.002313
      5.61558      4.25314     18.93120        -0.003537     -0.003394     -0.004629
      1.71551      5.53456      1.67892         0.000468     -0.003701     -0.001405
      1.71447      5.53991      8.59719         0.001469     -0.005702      0.000170
      1.70721      5.50490     15.47659        -0.005613      0.004952     -0.000228
      3.06403      2.74501      5.14360         0.002829     -0.002220     -0.000433
      3.04343      2.65393     12.08390         0.006316      0.006499      0.002388
      3.06502      2.74439     18.95348         0.000423     -0.003371      0.000443
     -0.85496      7.00269      1.65519        -0.003393     -0.002551     -0.000855
     -0.82592      6.99573      8.55968        -0.005511      0.002495     -0.000836
     -0.87122      6.96175     15.44827        -0.003109     -0.006492     -0.004261
      5.66452      1.29370      5.17057        -0.003043     -0.000518     -0.001005
      5.66104      1.24235     12.06597         0.000391     -0.006599      0.000224
      5.64216      1.27813     18.97655        -0.001566     -0.002377      0.002456
      5.03509      1.04076      1.61520        -0.000856     -0.002223     -0.002569
      5.01270      1.05153      8.43764         0.006056     -0.001306      0.004327
      5.02615      1.00075     15.43811        -0.004938     -0.006326     -0.005628
     -0.24944      7.26166      5.12132        -0.000961     -0.002617      0.000782
     -0.12835      7.17421     12.13268        -0.003729     -0.001650      0.005390
     -0.24654      7.23998     18.94862        -0.008001     -0.005274      0.002962
      6.15448      3.84575      1.62802        -0.004235     -0.002191     -0.000767
      6.16458      3.83750      8.47620         0.008562     -0.002954      0.005217
      6.12365      3.85038     15.48667         0.003700     -0.002343     -0.000743
     -1.36187      4.42820      5.09790        -0.009244      0.003674      0.001434
     -1.36858      4.55034     12.07185        -0.002972      0.006257      0.000693
     -1.37473      4.43885     18.93484         0.001274     -0.003281     -0.001041
      3.16028      3.41375      1.67205        -0.001084     -0.008693      0.001138
      3.09606      3.37733      8.61463         0.005015     -0.009320     -0.005513
      3.15518      3.38442     15.55987         0.001202      0.006520      0.010058
      1.61660      4.86174      5.03946         0.000500     -0.002449      0.000935
      1.57034      4.71453     11.85496         0.009102      0.009362     -0.008401
      1.62992      4.87119     18.89438        -0.000737      0.000487     -0.007199
      0.00810      0.00861      1.90471        -0.001885     -0.001687     -0.003501
      4.74411      8.22474      8.79296         0.006436      0.010228      0.014490
      4.77116      8.28033     15.72827         0.002855      0.002073     -0.012810
     -0.00117     -0.01103      5.37089        -0.001252      0.000237      0.003857
      9.64094      0.24048     12.06241        -0.002811      0.001515      0.028153
      0.00314      0.00733     19.16855        -0.001378     -0.001904     -0.003990
      1.20138      2.07727      1.67241        -0.001794     -0.001724      0.000077
      1.14126      2.02473      8.53181         0.004003      0.007944     -0.000003
      1.20902      2.05507     15.58179         0.002381      0.002274      0.001329
      3.57352      6.19534      5.08718        -0.000708     -0.000308     -0.000599
      3.53980      6.05822     12.00448         0.004574      0.008494     -0.004631
      3.58573      6.20181     18.94699        -0.001028     -0.001905     -0.001058
      7.16698      0.00795      1.66152        -0.002077     -0.003354      0.000029
      7.13199     -0.00847      8.51885         0.005790     -0.000449     -0.000121
      7.16795     -0.00321     15.53258         0.001254     -0.000248      0.000048
      2.38455      0.00355      5.09164        -0.000599     -0.001776     -0.000379
      2.64742     -0.02390     12.03504        -0.002424      0.000600     -0.001817
      2.39732     -0.00138     18.96418        -0.001910     -0.001243      0.000392
     -3.57705      6.20735      1.65027        -0.001054     -0.002223     -0.000465
     -3.58211      6.18442      8.49424        -0.002600      0.003054      0.002133
      5.96522      6.21187     15.50603         0.002460     -0.000729     -0.001398
     -1.19703      2.06142      5.10587        -0.000770      0.000365     -0.001153
      7.94787      2.29365     12.06392        -0.005325      0.000646     -0.003837
     -1.19450      2.07823     18.97909        -0.001597     -0.002099      0.001378
      0.02292      5.48529      6.82303        -0.001088     -0.001302     -0.000414
      0.04379      5.40668     13.81950         0.003733     -0.003318     -0.000759
      0.01717      5.49996     20.69215        -0.000916     -0.005522      0.001189
      4.74408      2.82672      6.79055         0.004111     -0.005167      0.000915
      4.72967      2.77601     13.80616        -0.001302      0.003508      0.000840
      4.76635      2.78526     20.66946        -0.002094     -0.000399     -0.000606
      4.79635      2.73896      3.38460        -0.001799     -0.003607     -0.000692
      4.75498      2.70434     10.24897         0.000450      0.000833     -0.000874
      4.79503      2.71477     17.26593         0.002351     -0.007809      0.001075
     -0.01409      5.55821      3.36477        -0.001271     -0.002925      0.000132
     -0.01240      5.59852     10.26001        -0.000202      0.001750     -0.002557
     -0.01640      5.53531     17.23460        -0.001925      0.003701      0.002164
      3.68170      0.26109      1.65778        -0.000141     -0.007754     -0.001442
      3.67756      0.24828      8.54808        -0.004642     -0.004307     -0.004743
      3.67224      0.22208     15.47905        -0.004010      0.012945     -0.007018
      1.10925      8.03182      5.13494         0.001439     -0.009184     -0.002646
      1.20280      7.99287     12.06003         0.003677      0.011814     -0.006806
      1.10706      8.01959     18.96544         0.001608      0.003807      0.000345
      7.50576      3.06329      1.68035         0.001350      0.004088     -0.002589
      7.50598      3.05030      8.59351        -0.008992      0.008374     -0.020200
      7.47047      3.06346     15.53342        -0.007960     -0.011081      0.004445
     -2.70951      5.21802      5.10218         0.009959      0.002217     -0.006427
     -2.76176      5.27066     12.00591         0.012205     -0.005624     -0.000995
     -2.72623      5.22289     18.94144        -0.001979     -0.004647     -0.001941
      3.16101      4.97625      1.67247        -0.008068      0.002998     -0.002323
      3.14084      4.93917      8.58805        -0.002461      0.013121      0.001693
      3.15271      4.94524     15.49229         0.014281     -0.002279     -0.003458
      1.61703      3.30159      5.12084        -0.005050      0.001559     -0.005343
      1.58529      3.17479     12.08704        -0.004255     -0.002440     -0.038295
      1.62246      3.31083     18.95831         0.003190     -0.002482      0.001450
     -4.79102      8.23677      6.34865         0.001052      0.005041     -0.007834
      0.13901      0.43117     13.02346        -0.005450     -0.009347      0.009438
      0.00065     -0.00782     20.14740        -0.002105     -0.004042      0.004891
      0.00275     -0.00411      2.88295        -0.001529     -0.002696      0.002235
      0.41013      1.11311     11.56149         0.007658      0.023539      0.017828
      4.76544      8.25421     16.70792         0.001103     -0.000874     -0.006834
      4.68321      8.08594      9.75707         0.019323      0.036248     -0.004684
 -----------------------------------------------------------------------------------
    total drift:                                0.003783     -0.017496     -0.007084


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74407098 eV

  energy  without entropy=     -941.74407098  energy(sigma->0) =     -941.74407098
 
 d Force =-0.5950950E-03[-0.736E-03,-0.455E-03]  d Energy =-0.5947139E-03-0.381E-06
 d Force = 0.2312756E+00[ 0.231E+00, 0.232E+00]  d Ewald  = 0.2312750E+00 0.621E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45457     -2.49149     -0.18539
     -2.49149    -49.70985     -1.29775
     -0.18539     -1.29775    -48.87865
  FORCES: max atom, RMS     0.041343    0.010800
  FORCE total and by dimension    0.124557    0.038295
  Stress total and by dimension   84.993471   49.709854
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.748E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9763
 eigenvalue spectrum of G is  5.6101  0.1594  0.1594


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61479.27 KBytes
  max/ min on nodes  :       5767.78       4785.16

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    9.45: real time    9.50


----------------------------------------- Iteration  101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.56: real time    1.56
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.66: real time    1.67

 eigenvalue-minimisations  :  4266
 total energy-change (2. order) :-0.2998100E-03  (-0.6571760E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8735246 magnetization 

 Broyden mixing:
  rms(total) = 0.75177E-02    rms(broyden)= 0.74956E-02
  rms(prec ) = 0.75976E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.68663722
  -Hartree energ DENC   =    -17329.27546309
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10202226
  PAW double counting   =    101793.15505558  -101789.37449194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73325685
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74437077 eV

  energy without entropy =     -941.74437077  energy(sigma->0) =     -941.74437077


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1555370E-03  (-0.1748568E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8735184 magnetization 

 Broyden mixing:
  rms(total) = 0.25547E-02    rms(broyden)= 0.25470E-02
  rms(prec ) = 0.26848E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0247
  1.0247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.68663722
  -Hartree energ DENC   =    -17329.26535602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10133896
  PAW double counting   =    101792.53808499  -101788.75736525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74299225
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74452631 eV

  energy without entropy =     -941.74452631  energy(sigma->0) =     -941.74452631


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4793
 total energy-change (2. order) : 0.1379315E-04  (-0.5026059E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8735064 magnetization 

 Broyden mixing:
  rms(total) = 0.14884E-02    rms(broyden)= 0.14874E-02
  rms(prec ) = 0.15743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6088
  1.0347  2.1829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.68663722
  -Hartree energ DENC   =    -17329.26385627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10122323
  PAW double counting   =    101792.29894491  -101788.51795580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74463185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74451252 eV

  energy without entropy =     -941.74451252  energy(sigma->0) =     -941.74451252


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3876
 total energy-change (2. order) : 0.3594381E-05  (-0.2990072E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8734820 magnetization 

 Broyden mixing:
  rms(total) = 0.42271E-03    rms(broyden)= 0.42201E-03
  rms(prec ) = 0.44836E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3649
  2.1552  0.9697  0.9697

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.68663722
  -Hartree energ DENC   =    -17329.26551610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10125714
  PAW double counting   =    101791.99478666  -101788.21340950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74339039
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74450892 eV

  energy without entropy =     -941.74450892  energy(sigma->0) =     -941.74450892


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.53
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.89: real time    0.89

 eigenvalue-minimisations  :  2642
 total energy-change (2. order) : 0.5634793E-06  (-0.1663868E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8734820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.68663722
  -Hartree energ DENC   =    -17329.26581397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10124848
  PAW double counting   =    101791.96854989  -101788.18712594
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74313008
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74450836 eV

  energy without entropy =     -941.74450836  energy(sigma->0) =     -941.74450836


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2373       2 -71.5262       3 -71.5973       4 -71.3392       5 -71.8475
       6 -71.2589       7 -71.2292       8 -71.4957       9 -71.6661      10 -71.3253
      11 -71.7865      12 -71.2493      13 -71.2333      14 -71.5262      15 -71.6295
      16 -71.3438      17 -71.8376      18 -71.2692      19 -71.2860      20 -71.8271
      21 -71.3449      22 -71.2086      23 -71.5966      24 -71.4688      25 -71.3093
      26 -71.8100      27 -71.3308      28 -71.2127      29 -71.6565      30 -71.5027
      31 -71.2877      32 -72.2847      33 -71.3621      34 -71.2046      35 -71.6030
      36 -71.4649      37 -71.4488      38 -71.7960      39 -71.7744      40 -71.5483
      41 -72.1101      42 -71.5335      43 -71.4407      44 -71.7510      45 -71.7911
      46 -71.5591      47 -72.0749      48 -71.5426      49 -71.4549      50 -71.7803
      51 -71.7489      52 -71.5313      53 -72.1465      54 -71.5379      55 -71.4306
      56 -71.7461      57 -71.7326      58 -71.5082      59 -72.1785      60 -71.5087
      61 -71.4240      62 -71.7478      63 -71.7452      64 -71.5146      65 -72.1327
      66 -71.5025      67 -71.4250      68 -71.7524      69 -71.7506      70 -71.5249
      71 -72.1658      72 -71.5146      73 -70.9016      74 -71.2846      75 -71.1975
      76 -70.9956      77 -73.8587      78 -70.9725      79 -44.2982      80 -44.7637
      81 -44.5249      82 -44.4137      83 -45.3016      84 -44.4130      85 -44.3076
      86 -44.5887      87 -44.6043      88 -44.4052      89 -44.9966      90 -44.3723
      91 -44.3056      92 -44.5998      93 -44.6238      94 -44.3936      95 -45.1417
      96 -44.3707      97 -44.8464      98 -45.0459      99 -44.6440     100 -44.6897
     101 -45.0368     102 -44.5740     103 -44.6626     104 -45.1116     105 -44.7817
     106 -44.5640     107 -44.9760     108 -44.7388     109 -86.2668     110 -86.5932
     111 -86.5725     112 -86.3534     113 -86.9248     114 -86.3470     115 -86.2652
     116 -86.6075     117 -86.5979     118 -86.3574     119 -86.8841     120 -86.3410
     121 -86.2616     122 -86.5947     123 -86.5936     124 -86.3651     125 -87.0258
     126 -86.3558     127 -35.7283     128 -37.7700     129 -35.6818     130 -35.6284
     131 -36.4541     132 -35.8844     133 -36.0950
 
 
 
 E-fermi :   2.3150     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4165      2.00000
      2     -36.2888      2.00000
      3     -36.2206      2.00000
      4     -36.1681      2.00000
      5     -36.1542      2.00000
      6     -36.1387      2.00000
      7     -36.1026      2.00000
      8     -35.9538      2.00000
      9     -35.8971      2.00000
     10     -35.8815      2.00000
     11     -35.8567      2.00000
     12     -35.8169      2.00000
     13     -35.7720      2.00000
     14     -35.7561      2.00000
     15     -35.7472      2.00000
     16     -35.7303      2.00000
     17     -35.7276      2.00000
     18     -35.7167      2.00000
     19     -35.6925      2.00000
     20     -35.6837      2.00000
     21     -35.6590      2.00000
     22     -35.5381      2.00000
     23     -35.5358      2.00000
     24     -35.5285      2.00000
     25     -35.5174      2.00000
     26     -35.4984      2.00000
     27     -35.4963      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4227      2.00000
     31     -18.8040      2.00000
     32     -18.6453      2.00000
     33     -18.6054      2.00000
     34     -18.4186      2.00000
     35     -18.3547      2.00000
     36     -18.3153      2.00000
     37     -18.3059      2.00000
     38     -18.2815      2.00000
     39     -18.2394      2.00000
     40     -18.2237      2.00000
     41     -18.0923      2.00000
     42     -18.0783      2.00000
     43     -18.0412      2.00000
     44     -18.0356      2.00000
     45     -18.0203      2.00000
     46     -18.0131      2.00000
     47     -17.9645      2.00000
     48     -17.8846      2.00000
     49     -17.8819      2.00000
     50     -17.7018      2.00000
     51     -17.6141      2.00000
     52     -17.5715      2.00000
     53     -17.5334      2.00000
     54     -17.5015      2.00000
     55     -17.4588      2.00000
     56     -17.4396      2.00000
     57     -17.4163      2.00000
     58     -17.3674      2.00000
     59     -17.3545      2.00000
     60     -17.3485      2.00000
     61     -17.3040      2.00000
     62     -17.2906      2.00000
     63     -17.2804      2.00000
     64     -17.2661      2.00000
     65     -17.2316      2.00000
     66     -17.1987      2.00000
     67     -17.1891      2.00000
     68     -17.1852      2.00000
     69     -17.1749      2.00000
     70     -17.1730      2.00000
     71     -17.1565      2.00000
     72     -17.1337      2.00000
     73     -17.1079      2.00000
     74     -17.0948      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0554      2.00000
     78     -17.0492      2.00000
     79     -17.0486      2.00000
     80     -17.0362      2.00000
     81     -17.0076      2.00000
     82     -17.0032      2.00000
     83     -16.9973      2.00000
     84     -16.9911      2.00000
     85     -16.9736      2.00000
     86     -16.9671      2.00000
     87     -16.9525      2.00000
     88     -16.9486      2.00000
     89     -16.9434      2.00000
     90     -16.9353      2.00000
     91     -16.9074      2.00000
     92     -16.9011      2.00000
     93     -16.8893      2.00000
     94     -16.8852      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8644      2.00000
     98     -16.8469      2.00000
     99     -16.8336      2.00000
    100     -16.8264      2.00000
    101     -16.8216      2.00000
    102     -16.8191      2.00000
    103     -16.8175      2.00000
    104     -16.7884      2.00000
    105     -16.7753      2.00000
    106     -16.7689      2.00000
    107     -16.7632      2.00000
    108     -16.7579      2.00000
    109     -16.7553      2.00000
    110     -16.7302      2.00000
    111     -16.7222      2.00000
    112     -16.7072      2.00000
    113     -16.6921      2.00000
    114     -16.6891      2.00000
    115     -16.6872      2.00000
    116     -16.6780      2.00000
    117     -16.6714      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6311      2.00000
    123     -16.5999      2.00000
    124     -16.5956      2.00000
    125     -16.5724      2.00000
    126     -16.5641      2.00000
    127     -16.5554      2.00000
    128     -16.5524      2.00000
    129     -16.5484      2.00000
    130     -16.5387      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4577      2.00000
    134     -16.4418      2.00000
    135     -16.4298      2.00000
    136     -16.4246      2.00000
    137     -16.3966      2.00000
    138     -16.3425      2.00000
    139     -16.3396      2.00000
    140     -15.8782      2.00000
    141     -15.7461      2.00000
    142     -15.7416      2.00000
    143     -15.7119      2.00000
    144     -15.5909      2.00000
    145     -15.5624      2.00000
    146     -15.5362      2.00000
    147     -15.4695      2.00000
    148     -15.4302      2.00000
    149     -15.4067      2.00000
    150     -15.3855      2.00000
    151     -15.3780      2.00000
    152     -15.3669      2.00000
    153     -15.3610      2.00000
    154     -15.3521      2.00000
    155     -15.3060      2.00000
    156     -15.2729      2.00000
    157     -15.2673      2.00000
    158     -15.2262      2.00000
    159     -15.2185      2.00000
    160     -15.2082      2.00000
    161     -15.2031      2.00000
    162     -15.1913      2.00000
    163     -15.1790      2.00000
    164     -15.1763      2.00000
    165     -15.1591      2.00000
    166     -15.1522      2.00000
    167     -15.1454      2.00000
    168     -15.1313      2.00000
    169     -15.1256      2.00000
    170     -15.0922      2.00000
    171     -15.0830      2.00000
    172     -15.0689      2.00000
    173     -15.0591      2.00000
    174     -15.0552      2.00000
    175     -15.0249      2.00000
    176     -14.9777      2.00000
    177     -14.9737      2.00000
    178     -14.9672      2.00000
    179     -14.9571      2.00000
    180     -14.9514      2.00000
    181     -14.9470      2.00000
    182     -14.9347      2.00000
    183     -14.9299      2.00000
    184     -14.9271      2.00000
    185     -14.8911      2.00000
    186     -14.8534      2.00000
    187     -14.8491      2.00000
    188     -14.8379      2.00000
    189     -14.8341      2.00000
    190     -14.8323      2.00000
    191     -14.8105      2.00000
    192     -14.7579      2.00000
    193     -14.7536      2.00000
    194     -14.7435      2.00000
    195     -14.7407      2.00000
    196     -14.5681      2.00000
    197     -14.5393      2.00000
    198     -14.4494      2.00000
    199      -6.5039      2.00000
    200      -5.5338      2.00000
    201      -5.2750      2.00000
    202      -5.2271      2.00000
    203      -5.1546      2.00000
    204      -5.1224      2.00000
    205      -4.9765      2.00000
    206      -4.9519      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9115      2.00000
    210      -4.8144      2.00000
    211      -4.7354      2.00000
    212      -4.7284      2.00000
    213      -4.6805      2.00000
    214      -4.6709      2.00000
    215      -4.6424      2.00000
    216      -4.5872      2.00000
    217      -4.5861      2.00000
    218      -3.5964      2.00000
    219      -3.3866      2.00000
    220      -3.3289      2.00000
    221      -3.2351      2.00000
    222      -3.1889      2.00000
    223      -3.0935      2.00000
    224      -3.0820      2.00000
    225      -3.0674      2.00000
    226      -3.0429      2.00000
    227      -3.0228      2.00000
    228      -3.0184      2.00000
    229      -2.9829      2.00000
    230      -2.9309      2.00000
    231      -2.9179      2.00000
    232      -2.8912      2.00000
    233      -2.8795      2.00000
    234      -2.8431      2.00000
    235      -2.8328      2.00000
    236      -2.8287      2.00000
    237      -2.8169      2.00000
    238      -2.8133      2.00000
    239      -2.7882      2.00000
    240      -2.7680      2.00000
    241      -2.7530      2.00000
    242      -2.7443      2.00000
    243      -2.7260      2.00000
    244      -2.7119      2.00000
    245      -2.6621      2.00000
    246      -2.6610      2.00000
    247      -2.6398      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6128      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5484      2.00000
    254      -2.5289      2.00000
    255      -2.5236      2.00000
    256      -2.5217      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4409      2.00000
    260      -2.4363      2.00000
    261      -2.3611      2.00000
    262      -2.3540      2.00000
    263      -2.3492      2.00000
    264      -2.3415      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2941      2.00000
    268      -2.2918      2.00000
    269      -2.2914      2.00000
    270      -2.2122      2.00000
    271      -2.1938      2.00000
    272      -2.1897      2.00000
    273      -2.1657      2.00000
    274      -2.1640      2.00000
    275      -2.0864      2.00000
    276      -1.9361      2.00000
    277      -1.6290      2.00000
    278      -1.4623      2.00000
    279      -1.3566      2.00000
    280      -1.2836      2.00000
    281      -1.1395      2.00000
    282      -1.0631      2.00000
    283      -1.0426      2.00000
    284      -0.9989      2.00000
    285      -0.9456      2.00000
    286      -0.8987      2.00000
    287      -0.8943      2.00000
    288      -0.8646      2.00000
    289      -0.8404      2.00000
    290      -0.8250      2.00000
    291      -0.7972      2.00000
    292      -0.7486      2.00000
    293      -0.7268      2.00000
    294      -0.7127      2.00000
    295      -0.6994      2.00000
    296      -0.6761      2.00000
    297      -0.6326      2.00000
    298      -0.6199      2.00000
    299      -0.6062      2.00000
    300      -0.5999      2.00000
    301      -0.5794      2.00000
    302      -0.5747      2.00000
    303      -0.5381      2.00000
    304      -0.5229      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4558      2.00000
    308      -0.4432      2.00000
    309      -0.4286      2.00000
    310      -0.4182      2.00000
    311      -0.4070      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3851      2.00000
    315      -0.3773      2.00000
    316      -0.3551      2.00000
    317      -0.3076      2.00000
    318      -0.2925      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2502      2.00000
    322      -0.2452      2.00000
    323      -0.2378      2.00000
    324      -0.2336      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1691      2.00000
    328      -0.1279      2.00000
    329      -0.1165      2.00000
    330      -0.1116      2.00000
    331      -0.1051      2.00000
    332      -0.1010      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0142      2.00000
    337      -0.0023      2.00000
    338       0.0097      2.00000
    339       0.0933      2.00000
    340       0.1059      2.00000
    341       0.1106      2.00000
    342       0.1233      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2011      2.00000
    347       0.2172      2.00000
    348       0.2237      2.00000
    349       0.2508      2.00000
    350       0.2573      2.00000
    351       0.2668      2.00000
    352       0.2907      2.00000
    353       0.3021      2.00000
    354       0.3170      2.00000
    355       0.3690      2.00000
    356       0.3756      2.00000
    357       0.3984      2.00000
    358       0.4025      2.00000
    359       0.4154      2.00000
    360       0.4302      2.00000
    361       0.4442      2.00000
    362       0.4470      2.00000
    363       0.5166      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6491      2.00000
    367       0.6502      2.00000
    368       0.7255      2.00000
    369       0.7772      2.00000
    370       0.8163      2.00000
    371       0.8483      2.00000
    372       0.8790      2.00000
    373       0.8894      2.00000
    374       0.9120      2.00000
    375       0.9493      2.00000
    376       0.9779      2.00000
    377       0.9886      2.00000
    378       1.0084      2.00000
    379       1.0331      2.00000
    380       1.0706      2.00000
    381       1.0983      2.00000
    382       1.1173      2.00000
    383       1.1349      2.00000
    384       1.1435      2.00000
    385       1.1587      2.00000
    386       1.1632      2.00000
    387       1.2155      2.00000
    388       1.2236      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2689      2.00000
    393       1.2761      2.00000
    394       1.2829      2.00000
    395       1.3277      2.00000
    396       1.3384      2.00000
    397       1.3804      2.00000
    398       1.3931      2.00000
    399       1.4227      2.00000
    400       1.4387      2.00000
    401       1.4454      2.00000
    402       1.4577      2.00000
    403       1.4642      2.00000
    404       1.4703      2.00000
    405       1.4801      2.00000
    406       1.4988      2.00000
    407       1.5045      2.00000
    408       1.5396      2.00000
    409       1.5534      2.00000
    410       1.5580      2.00000
    411       1.5776      2.00000
    412       1.5831      2.00000
    413       1.6009      2.00000
    414       1.6100      2.00000
    415       1.6497      2.00000
    416       1.6513      2.00000
    417       1.6636      2.00000
    418       1.6884      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7510      2.00000
    422       1.7844      2.00000
    423       1.8068      2.00000
    424       1.8127      2.00000
    425       1.8342      2.00000
    426       1.8794      2.00000
    427       1.9105      2.00000
    428       1.9156      2.00000
    429       1.9243      2.00000
    430       1.9912      2.00000
    431       1.9926      2.00000
    432       2.0125      2.00000
    433       6.8222      0.00000
    434       7.6215      0.00000
    435       7.7384      0.00000
    436       8.0483      0.00000
    437       8.1423      0.00000
    438       8.1866      0.00000
    439       8.2201      0.00000
    440       8.4043      0.00000
    441       8.4578      0.00000
    442       8.5038      0.00000
    443       8.5297      0.00000
    444       8.5559      0.00000
    445       8.5675      0.00000
    446       8.5738      0.00000
    447       8.6093      0.00000
    448       8.6674      0.00000
    449       8.6795      0.00000
    450       8.7115      0.00000
    451       8.7125      0.00000
    452       8.7472      0.00000
    453       8.7661      0.00000
    454       8.7750      0.00000
    455       8.8408      0.00000
    456       8.8448      0.00000
    457       8.8561      0.00000
    458       8.8652      0.00000
    459       8.9029      0.00000
    460       8.9321      0.00000
    461       8.9388      0.00000
    462       8.9534      0.00000
    463       8.9582      0.00000
    464       8.9799      0.00000
    465       8.9843      0.00000
    466       8.9989      0.00000
    467       9.0421      0.00000
    468       9.0722      0.00000
    469       9.1146      0.00000
    470       9.1241      0.00000
    471       9.1424      0.00000
    472       9.1713      0.00000
    473       9.1818      0.00000
    474       9.2052      0.00000
    475       9.2201      0.00000
    476       9.2350      0.00000
    477       9.2663      0.00000
    478       9.2755      0.00000
    479       9.2885      0.00000
    480       9.3072      0.00000
    481       9.3146      0.00000
    482       9.3200      0.00000
    483       9.3337      0.00000
    484       9.3488      0.00000
    485       9.3671      0.00000
    486       9.3869      0.00000
    487       9.4017      0.00000
    488       9.4271      0.00000
    489       9.4444      0.00000
    490       9.4532      0.00000
    491       9.4638      0.00000
    492       9.4778      0.00000
    493       9.4929      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5242      0.00000
    497       9.5360      0.00000
    498       9.5511      0.00000
    499       9.5817      0.00000
    500       9.5916      0.00000
    501       9.6008      0.00000
    502       9.6251      0.00000
    503       9.6286      0.00000
    504       9.6503      0.00000
    505       9.6628      0.00000
    506       9.6781      0.00000
    507       9.6805      0.00000
    508       9.6948      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7351      0.00000
    512       9.7488      0.00000
    513       9.7634      0.00000
    514       9.7815      0.00000
    515       9.8015      0.00000
    516       9.8085      0.00000
    517       9.8146      0.00000
    518       9.8378      0.00000
    519       9.8578      0.00000
    520       9.8623      0.00000
    521       9.8762      0.00000
    522       9.8897      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4165      2.00000
      2     -36.2888      2.00000
      3     -36.2206      2.00000
      4     -36.1681      2.00000
      5     -36.1542      2.00000
      6     -36.1387      2.00000
      7     -36.1026      2.00000
      8     -35.9538      2.00000
      9     -35.8971      2.00000
     10     -35.8815      2.00000
     11     -35.8567      2.00000
     12     -35.8169      2.00000
     13     -35.7720      2.00000
     14     -35.7561      2.00000
     15     -35.7472      2.00000
     16     -35.7303      2.00000
     17     -35.7276      2.00000
     18     -35.7167      2.00000
     19     -35.6925      2.00000
     20     -35.6837      2.00000
     21     -35.6590      2.00000
     22     -35.5381      2.00000
     23     -35.5358      2.00000
     24     -35.5285      2.00000
     25     -35.5174      2.00000
     26     -35.4984      2.00000
     27     -35.4963      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4227      2.00000
     31     -18.8272      2.00000
     32     -18.6931      2.00000
     33     -18.5550      2.00000
     34     -18.3722      2.00000
     35     -18.3673      2.00000
     36     -18.3262      2.00000
     37     -18.3162      2.00000
     38     -18.2518      2.00000
     39     -18.2411      2.00000
     40     -18.1951      2.00000
     41     -18.1114      2.00000
     42     -18.1038      2.00000
     43     -18.0471      2.00000
     44     -18.0331      2.00000
     45     -18.0093      2.00000
     46     -17.9930      2.00000
     47     -17.9800      2.00000
     48     -17.9105      2.00000
     49     -17.8520      2.00000
     50     -17.6754      2.00000
     51     -17.6458      2.00000
     52     -17.5403      2.00000
     53     -17.5265      2.00000
     54     -17.5076      2.00000
     55     -17.4784      2.00000
     56     -17.4535      2.00000
     57     -17.3910      2.00000
     58     -17.3748      2.00000
     59     -17.3394      2.00000
     60     -17.3299      2.00000
     61     -17.3172      2.00000
     62     -17.3064      2.00000
     63     -17.2876      2.00000
     64     -17.2334      2.00000
     65     -17.2156      2.00000
     66     -17.2070      2.00000
     67     -17.2020      2.00000
     68     -17.1878      2.00000
     69     -17.1790      2.00000
     70     -17.1652      2.00000
     71     -17.1558      2.00000
     72     -17.1455      2.00000
     73     -17.1222      2.00000
     74     -17.1119      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0631      2.00000
     78     -17.0410      2.00000
     79     -17.0372      2.00000
     80     -17.0225      2.00000
     81     -17.0176      2.00000
     82     -17.0093      2.00000
     83     -16.9964      2.00000
     84     -16.9898      2.00000
     85     -16.9803      2.00000
     86     -16.9654      2.00000
     87     -16.9621      2.00000
     88     -16.9553      2.00000
     89     -16.9436      2.00000
     90     -16.9277      2.00000
     91     -16.9191      2.00000
     92     -16.9141      2.00000
     93     -16.8980      2.00000
     94     -16.8934      2.00000
     95     -16.8828      2.00000
     96     -16.8604      2.00000
     97     -16.8541      2.00000
     98     -16.8471      2.00000
     99     -16.8408      2.00000
    100     -16.8228      2.00000
    101     -16.8187      2.00000
    102     -16.8077      2.00000
    103     -16.8065      2.00000
    104     -16.7915      2.00000
    105     -16.7825      2.00000
    106     -16.7723      2.00000
    107     -16.7597      2.00000
    108     -16.7574      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7292      2.00000
    112     -16.7116      2.00000
    113     -16.7062      2.00000
    114     -16.7023      2.00000
    115     -16.6907      2.00000
    116     -16.6894      2.00000
    117     -16.6725      2.00000
    118     -16.6688      2.00000
    119     -16.6483      2.00000
    120     -16.6322      2.00000
    121     -16.6247      2.00000
    122     -16.6194      2.00000
    123     -16.5981      2.00000
    124     -16.5878      2.00000
    125     -16.5796      2.00000
    126     -16.5716      2.00000
    127     -16.5667      2.00000
    128     -16.5532      2.00000
    129     -16.5467      2.00000
    130     -16.5366      2.00000
    131     -16.5282      2.00000
    132     -16.4804      2.00000
    133     -16.4653      2.00000
    134     -16.4344      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3946      2.00000
    138     -16.3625      2.00000
    139     -16.3348      2.00000
    140     -15.8666      2.00000
    141     -15.7671      2.00000
    142     -15.7495      2.00000
    143     -15.6693      2.00000
    144     -15.5792      2.00000
    145     -15.5507      2.00000
    146     -15.5233      2.00000
    147     -15.4959      2.00000
    148     -15.4563      2.00000
    149     -15.4051      2.00000
    150     -15.3879      2.00000
    151     -15.3764      2.00000
    152     -15.3666      2.00000
    153     -15.3585      2.00000
    154     -15.3407      2.00000
    155     -15.3009      2.00000
    156     -15.2883      2.00000
    157     -15.2769      2.00000
    158     -15.2447      2.00000
    159     -15.2146      2.00000
    160     -15.2070      2.00000
    161     -15.2011      2.00000
    162     -15.1956      2.00000
    163     -15.1892      2.00000
    164     -15.1797      2.00000
    165     -15.1726      2.00000
    166     -15.1666      2.00000
    167     -15.1489      2.00000
    168     -15.1382      2.00000
    169     -15.1082      2.00000
    170     -15.0942      2.00000
    171     -15.0767      2.00000
    172     -15.0680      2.00000
    173     -15.0487      2.00000
    174     -15.0398      2.00000
    175     -15.0309      2.00000
    176     -15.0076      2.00000
    177     -14.9954      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9545      2.00000
    181     -14.9343      2.00000
    182     -14.9212      2.00000
    183     -14.9105      2.00000
    184     -14.8945      2.00000
    185     -14.8813      2.00000
    186     -14.8668      2.00000
    187     -14.8554      2.00000
    188     -14.8455      2.00000
    189     -14.8250      2.00000
    190     -14.8190      2.00000
    191     -14.7906      2.00000
    192     -14.7665      2.00000
    193     -14.7537      2.00000
    194     -14.7351      2.00000
    195     -14.7219      2.00000
    196     -14.5560      2.00000
    197     -14.5295      2.00000
    198     -14.4525      2.00000
    199      -6.5118      2.00000
    200      -5.4260      2.00000
    201      -5.3376      2.00000
    202      -5.2476      2.00000
    203      -5.0852      2.00000
    204      -5.0776      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9516      2.00000
    208      -4.9302      2.00000
    209      -4.8824      2.00000
    210      -4.8021      2.00000
    211      -4.7878      2.00000
    212      -4.7446      2.00000
    213      -4.6976      2.00000
    214      -4.6769      2.00000
    215      -4.6641      2.00000
    216      -4.6012      2.00000
    217      -4.5331      2.00000
    218      -3.7231      2.00000
    219      -3.4759      2.00000
    220      -3.3791      2.00000
    221      -3.2583      2.00000
    222      -3.2069      2.00000
    223      -3.1524      2.00000
    224      -3.1339      2.00000
    225      -3.1080      2.00000
    226      -3.0920      2.00000
    227      -3.0596      2.00000
    228      -3.0142      2.00000
    229      -3.0013      2.00000
    230      -2.9587      2.00000
    231      -2.9579      2.00000
    232      -2.9459      2.00000
    233      -2.9352      2.00000
    234      -2.9013      2.00000
    235      -2.8541      2.00000
    236      -2.8345      2.00000
    237      -2.7936      2.00000
    238      -2.7721      2.00000
    239      -2.7684      2.00000
    240      -2.7376      2.00000
    241      -2.7282      2.00000
    242      -2.7206      2.00000
    243      -2.7053      2.00000
    244      -2.6971      2.00000
    245      -2.6900      2.00000
    246      -2.6693      2.00000
    247      -2.6454      2.00000
    248      -2.6331      2.00000
    249      -2.6211      2.00000
    250      -2.5907      2.00000
    251      -2.5829      2.00000
    252      -2.5792      2.00000
    253      -2.5652      2.00000
    254      -2.5313      2.00000
    255      -2.5111      2.00000
    256      -2.4878      2.00000
    257      -2.4800      2.00000
    258      -2.4428      2.00000
    259      -2.4159      2.00000
    260      -2.3915      2.00000
    261      -2.3869      2.00000
    262      -2.3725      2.00000
    263      -2.3426      2.00000
    264      -2.3330      2.00000
    265      -2.2911      2.00000
    266      -2.2818      2.00000
    267      -2.2519      2.00000
    268      -2.2169      2.00000
    269      -2.2002      2.00000
    270      -2.1879      2.00000
    271      -2.1746      2.00000
    272      -2.1473      2.00000
    273      -2.1195      2.00000
    274      -2.0805      2.00000
    275      -2.0221      2.00000
    276      -1.9382      2.00000
    277      -1.6217      2.00000
    278      -1.4957      2.00000
    279      -1.2228      2.00000
    280      -1.1466      2.00000
    281      -1.0901      2.00000
    282      -1.0398      2.00000
    283      -1.0055      2.00000
    284      -0.9908      2.00000
    285      -0.9599      2.00000
    286      -0.8687      2.00000
    287      -0.8515      2.00000
    288      -0.8398      2.00000
    289      -0.8086      2.00000
    290      -0.7829      2.00000
    291      -0.7707      2.00000
    292      -0.7424      2.00000
    293      -0.7332      2.00000
    294      -0.7197      2.00000
    295      -0.6923      2.00000
    296      -0.6827      2.00000
    297      -0.6748      2.00000
    298      -0.6387      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5861      2.00000
    302      -0.5581      2.00000
    303      -0.5513      2.00000
    304      -0.5456      2.00000
    305      -0.5310      2.00000
    306      -0.4901      2.00000
    307      -0.4631      2.00000
    308      -0.4591      2.00000
    309      -0.4455      2.00000
    310      -0.4259      2.00000
    311      -0.4047      2.00000
    312      -0.3796      2.00000
    313      -0.3686      2.00000
    314      -0.3642      2.00000
    315      -0.3450      2.00000
    316      -0.3341      2.00000
    317      -0.3060      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2241      2.00000
    325      -0.2178      2.00000
    326      -0.1947      2.00000
    327      -0.1805      2.00000
    328      -0.1649      2.00000
    329      -0.1569      2.00000
    330      -0.1341      2.00000
    331      -0.1183      2.00000
    332      -0.1180      2.00000
    333      -0.0852      2.00000
    334      -0.0743      2.00000
    335      -0.0520      2.00000
    336      -0.0243      2.00000
    337       0.0017      2.00000
    338       0.0102      2.00000
    339       0.0302      2.00000
    340       0.0424      2.00000
    341       0.0620      2.00000
    342       0.0766      2.00000
    343       0.0859      2.00000
    344       0.1211      2.00000
    345       0.1513      2.00000
    346       0.1754      2.00000
    347       0.2051      2.00000
    348       0.2142      2.00000
    349       0.2280      2.00000
    350       0.2344      2.00000
    351       0.2590      2.00000
    352       0.2794      2.00000
    353       0.3043      2.00000
    354       0.3311      2.00000
    355       0.3460      2.00000
    356       0.3790      2.00000
    357       0.4110      2.00000
    358       0.4223      2.00000
    359       0.4618      2.00000
    360       0.4755      2.00000
    361       0.4896      2.00000
    362       0.5317      2.00000
    363       0.5476      2.00000
    364       0.5586      2.00000
    365       0.6528      2.00000
    366       0.6723      2.00000
    367       0.6822      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7521      2.00000
    371       0.8300      2.00000
    372       0.8584      2.00000
    373       0.9075      2.00000
    374       0.9212      2.00000
    375       0.9739      2.00000
    376       1.0075      2.00000
    377       1.0144      2.00000
    378       1.0464      2.00000
    379       1.0545      2.00000
    380       1.0904      2.00000
    381       1.1054      2.00000
    382       1.1157      2.00000
    383       1.1589      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.1999      2.00000
    387       1.2205      2.00000
    388       1.2376      2.00000
    389       1.2526      2.00000
    390       1.2653      2.00000
    391       1.2730      2.00000
    392       1.2867      2.00000
    393       1.2895      2.00000
    394       1.3204      2.00000
    395       1.3375      2.00000
    396       1.3475      2.00000
    397       1.3681      2.00000
    398       1.3768      2.00000
    399       1.3994      2.00000
    400       1.4019      2.00000
    401       1.4156      2.00000
    402       1.4331      2.00000
    403       1.4440      2.00000
    404       1.4714      2.00000
    405       1.4722      2.00000
    406       1.4828      2.00000
    407       1.4987      2.00000
    408       1.5103      2.00000
    409       1.5141      2.00000
    410       1.5447      2.00000
    411       1.5522      2.00000
    412       1.5704      2.00000
    413       1.6003      2.00000
    414       1.6127      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6492      2.00000
    418       1.6523      2.00000
    419       1.6955      2.00000
    420       1.6988      2.00000
    421       1.7154      2.00000
    422       1.7461      2.00000
    423       1.7669      2.00000
    424       1.7866      2.00000
    425       1.8004      2.00000
    426       1.8227      2.00000
    427       1.8319      2.00000
    428       1.8781      2.00000
    429       1.9339      2.00000
    430       1.9681      2.00000
    431       1.9920      2.00000
    432       2.0466      2.00000
    433       7.2474      0.00000
    434       7.9431      0.00000
    435       8.0068      0.00000
    436       8.0739      0.00000
    437       8.0806      0.00000
    438       8.1597      0.00000
    439       8.2333      0.00000
    440       8.3526      0.00000
    441       8.4041      0.00000
    442       8.4404      0.00000
    443       8.4723      0.00000
    444       8.5158      0.00000
    445       8.5719      0.00000
    446       8.5958      0.00000
    447       8.6138      0.00000
    448       8.6283      0.00000
    449       8.6620      0.00000
    450       8.6711      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7692      0.00000
    454       8.7994      0.00000
    455       8.8188      0.00000
    456       8.8277      0.00000
    457       8.8636      0.00000
    458       8.8868      0.00000
    459       8.9083      0.00000
    460       8.9114      0.00000
    461       8.9507      0.00000
    462       8.9834      0.00000
    463       8.9980      0.00000
    464       9.0045      0.00000
    465       9.0305      0.00000
    466       9.0444      0.00000
    467       9.0737      0.00000
    468       9.0913      0.00000
    469       9.1076      0.00000
    470       9.1235      0.00000
    471       9.1477      0.00000
    472       9.1633      0.00000
    473       9.1795      0.00000
    474       9.2039      0.00000
    475       9.2169      0.00000
    476       9.2291      0.00000
    477       9.2357      0.00000
    478       9.2574      0.00000
    479       9.2612      0.00000
    480       9.2712      0.00000
    481       9.3017      0.00000
    482       9.3148      0.00000
    483       9.3302      0.00000
    484       9.3389      0.00000
    485       9.3640      0.00000
    486       9.3745      0.00000
    487       9.3966      0.00000
    488       9.4035      0.00000
    489       9.4136      0.00000
    490       9.4195      0.00000
    491       9.4377      0.00000
    492       9.4425      0.00000
    493       9.4640      0.00000
    494       9.4762      0.00000
    495       9.5001      0.00000
    496       9.5114      0.00000
    497       9.5280      0.00000
    498       9.5376      0.00000
    499       9.5516      0.00000
    500       9.5684      0.00000
    501       9.5761      0.00000
    502       9.6005      0.00000
    503       9.6067      0.00000
    504       9.6160      0.00000
    505       9.6237      0.00000
    506       9.6371      0.00000
    507       9.6432      0.00000
    508       9.6603      0.00000
    509       9.6773      0.00000
    510       9.6863      0.00000
    511       9.7044      0.00000
    512       9.7110      0.00000
    513       9.7124      0.00000
    514       9.7344      0.00000
    515       9.7677      0.00000
    516       9.7844      0.00000
    517       9.8067      0.00000
    518       9.8195      0.00000
    519       9.8404      0.00000
    520       9.8522      0.00000
    521       9.8551      0.00000
    522       9.8825      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4165      2.00000
      2     -36.2888      2.00000
      3     -36.2206      2.00000
      4     -36.1681      2.00000
      5     -36.1542      2.00000
      6     -36.1387      2.00000
      7     -36.1026      2.00000
      8     -35.9538      2.00000
      9     -35.8971      2.00000
     10     -35.8815      2.00000
     11     -35.8567      2.00000
     12     -35.8169      2.00000
     13     -35.7720      2.00000
     14     -35.7561      2.00000
     15     -35.7472      2.00000
     16     -35.7303      2.00000
     17     -35.7276      2.00000
     18     -35.7167      2.00000
     19     -35.6925      2.00000
     20     -35.6837      2.00000
     21     -35.6590      2.00000
     22     -35.5381      2.00000
     23     -35.5359      2.00000
     24     -35.5285      2.00000
     25     -35.5174      2.00000
     26     -35.4984      2.00000
     27     -35.4963      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4227      2.00000
     31     -18.8342      2.00000
     32     -18.6501      2.00000
     33     -18.5978      2.00000
     34     -18.3746      2.00000
     35     -18.3622      2.00000
     36     -18.3271      2.00000
     37     -18.3085      2.00000
     38     -18.2621      2.00000
     39     -18.2257      2.00000
     40     -18.2076      2.00000
     41     -18.1163      2.00000
     42     -18.1028      2.00000
     43     -18.0398      2.00000
     44     -18.0281      2.00000
     45     -18.0159      2.00000
     46     -17.9927      2.00000
     47     -17.9835      2.00000
     48     -17.9157      2.00000
     49     -17.8494      2.00000
     50     -17.6554      2.00000
     51     -17.6285      2.00000
     52     -17.5733      2.00000
     53     -17.5257      2.00000
     54     -17.4876      2.00000
     55     -17.4676      2.00000
     56     -17.4353      2.00000
     57     -17.4224      2.00000
     58     -17.3938      2.00000
     59     -17.3585      2.00000
     60     -17.3327      2.00000
     61     -17.3155      2.00000
     62     -17.2999      2.00000
     63     -17.2687      2.00000
     64     -17.2228      2.00000
     65     -17.2205      2.00000
     66     -17.2131      2.00000
     67     -17.2096      2.00000
     68     -17.1935      2.00000
     69     -17.1837      2.00000
     70     -17.1695      2.00000
     71     -17.1639      2.00000
     72     -17.1320      2.00000
     73     -17.1200      2.00000
     74     -17.1022      2.00000
     75     -17.0789      2.00000
     76     -17.0685      2.00000
     77     -17.0559      2.00000
     78     -17.0441      2.00000
     79     -17.0349      2.00000
     80     -17.0260      2.00000
     81     -17.0132      2.00000
     82     -17.0086      2.00000
     83     -16.9999      2.00000
     84     -16.9865      2.00000
     85     -16.9747      2.00000
     86     -16.9685      2.00000
     87     -16.9647      2.00000
     88     -16.9600      2.00000
     89     -16.9518      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8926      2.00000
     94     -16.8860      2.00000
     95     -16.8773      2.00000
     96     -16.8649      2.00000
     97     -16.8542      2.00000
     98     -16.8435      2.00000
     99     -16.8419      2.00000
    100     -16.8254      2.00000
    101     -16.8212      2.00000
    102     -16.8125      2.00000
    103     -16.7910      2.00000
    104     -16.7889      2.00000
    105     -16.7850      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7546      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7343      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6876      2.00000
    117     -16.6790      2.00000
    118     -16.6602      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6257      2.00000
    122     -16.6136      2.00000
    123     -16.5934      2.00000
    124     -16.5924      2.00000
    125     -16.5763      2.00000
    126     -16.5679      2.00000
    127     -16.5641      2.00000
    128     -16.5520      2.00000
    129     -16.5459      2.00000
    130     -16.5370      2.00000
    131     -16.5271      2.00000
    132     -16.4888      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4291      2.00000
    136     -16.3988      2.00000
    137     -16.3952      2.00000
    138     -16.3617      2.00000
    139     -16.3343      2.00000
    140     -15.8618      2.00000
    141     -15.7606      2.00000
    142     -15.7300      2.00000
    143     -15.6875      2.00000
    144     -15.5947      2.00000
    145     -15.5603      2.00000
    146     -15.5346      2.00000
    147     -15.4966      2.00000
    148     -15.4372      2.00000
    149     -15.4074      2.00000
    150     -15.3926      2.00000
    151     -15.3821      2.00000
    152     -15.3759      2.00000
    153     -15.3467      2.00000
    154     -15.3275      2.00000
    155     -15.3160      2.00000
    156     -15.2866      2.00000
    157     -15.2664      2.00000
    158     -15.2391      2.00000
    159     -15.2212      2.00000
    160     -15.2139      2.00000
    161     -15.1976      2.00000
    162     -15.1950      2.00000
    163     -15.1836      2.00000
    164     -15.1777      2.00000
    165     -15.1732      2.00000
    166     -15.1614      2.00000
    167     -15.1580      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0961      2.00000
    171     -15.0763      2.00000
    172     -15.0673      2.00000
    173     -15.0472      2.00000
    174     -15.0398      2.00000
    175     -15.0260      2.00000
    176     -15.0036      2.00000
    177     -14.9978      2.00000
    178     -14.9894      2.00000
    179     -14.9743      2.00000
    180     -14.9581      2.00000
    181     -14.9336      2.00000
    182     -14.9227      2.00000
    183     -14.9100      2.00000
    184     -14.8923      2.00000
    185     -14.8876      2.00000
    186     -14.8660      2.00000
    187     -14.8544      2.00000
    188     -14.8396      2.00000
    189     -14.8280      2.00000
    190     -14.8198      2.00000
    191     -14.7890      2.00000
    192     -14.7636      2.00000
    193     -14.7570      2.00000
    194     -14.7347      2.00000
    195     -14.7228      2.00000
    196     -14.5563      2.00000
    197     -14.5292      2.00000
    198     -14.4525      2.00000
    199      -6.5097      2.00000
    200      -5.4236      2.00000
    201      -5.3095      2.00000
    202      -5.2928      2.00000
    203      -5.0866      2.00000
    204      -5.0738      2.00000
    205      -4.9863      2.00000
    206      -4.9621      2.00000
    207      -4.9568      2.00000
    208      -4.9351      2.00000
    209      -4.8800      2.00000
    210      -4.7984      2.00000
    211      -4.7887      2.00000
    212      -4.7484      2.00000
    213      -4.7024      2.00000
    214      -4.6735      2.00000
    215      -4.6636      2.00000
    216      -4.6017      2.00000
    217      -4.5338      2.00000
    218      -3.6679      2.00000
    219      -3.4861      2.00000
    220      -3.4005      2.00000
    221      -3.2743      2.00000
    222      -3.2482      2.00000
    223      -3.1943      2.00000
    224      -3.1389      2.00000
    225      -3.0890      2.00000
    226      -3.0680      2.00000
    227      -3.0469      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9728      2.00000
    231      -2.9640      2.00000
    232      -2.9566      2.00000
    233      -2.9177      2.00000
    234      -2.9071      2.00000
    235      -2.8600      2.00000
    236      -2.8252      2.00000
    237      -2.7996      2.00000
    238      -2.7910      2.00000
    239      -2.7663      2.00000
    240      -2.7353      2.00000
    241      -2.7274      2.00000
    242      -2.7203      2.00000
    243      -2.7106      2.00000
    244      -2.6991      2.00000
    245      -2.6899      2.00000
    246      -2.6843      2.00000
    247      -2.6486      2.00000
    248      -2.6232      2.00000
    249      -2.6169      2.00000
    250      -2.5873      2.00000
    251      -2.5747      2.00000
    252      -2.5666      2.00000
    253      -2.5529      2.00000
    254      -2.5365      2.00000
    255      -2.5106      2.00000
    256      -2.4925      2.00000
    257      -2.4747      2.00000
    258      -2.4436      2.00000
    259      -2.4168      2.00000
    260      -2.3870      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3414      2.00000
    264      -2.3274      2.00000
    265      -2.3067      2.00000
    266      -2.2814      2.00000
    267      -2.2492      2.00000
    268      -2.2168      2.00000
    269      -2.1975      2.00000
    270      -2.1831      2.00000
    271      -2.1749      2.00000
    272      -2.1429      2.00000
    273      -2.1215      2.00000
    274      -2.0832      2.00000
    275      -2.0193      2.00000
    276      -1.9398      2.00000
    277      -1.6216      2.00000
    278      -1.4529      2.00000
    279      -1.2246      2.00000
    280      -1.1654      2.00000
    281      -1.0979      2.00000
    282      -1.0687      2.00000
    283      -0.9970      2.00000
    284      -0.9888      2.00000
    285      -0.9578      2.00000
    286      -0.8747      2.00000
    287      -0.8529      2.00000
    288      -0.8425      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7680      2.00000
    292      -0.7442      2.00000
    293      -0.7381      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6578      2.00000
    298      -0.6431      2.00000
    299      -0.6314      2.00000
    300      -0.6211      2.00000
    301      -0.5987      2.00000
    302      -0.5607      2.00000
    303      -0.5486      2.00000
    304      -0.5440      2.00000
    305      -0.5368      2.00000
    306      -0.4924      2.00000
    307      -0.4773      2.00000
    308      -0.4513      2.00000
    309      -0.4490      2.00000
    310      -0.4217      2.00000
    311      -0.3904      2.00000
    312      -0.3861      2.00000
    313      -0.3803      2.00000
    314      -0.3623      2.00000
    315      -0.3387      2.00000
    316      -0.3224      2.00000
    317      -0.3067      2.00000
    318      -0.3006      2.00000
    319      -0.2840      2.00000
    320      -0.2777      2.00000
    321      -0.2676      2.00000
    322      -0.2419      2.00000
    323      -0.2350      2.00000
    324      -0.2252      2.00000
    325      -0.2124      2.00000
    326      -0.2047      2.00000
    327      -0.1798      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1168      2.00000
    332      -0.1146      2.00000
    333      -0.0831      2.00000
    334      -0.0681      2.00000
    335      -0.0413      2.00000
    336      -0.0155      2.00000
    337      -0.0056      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0498      2.00000
    341       0.0647      2.00000
    342       0.0730      2.00000
    343       0.0776      2.00000
    344       0.1374      2.00000
    345       0.1550      2.00000
    346       0.1618      2.00000
    347       0.2029      2.00000
    348       0.2080      2.00000
    349       0.2295      2.00000
    350       0.2441      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3064      2.00000
    354       0.3354      2.00000
    355       0.3415      2.00000
    356       0.3848      2.00000
    357       0.4056      2.00000
    358       0.4309      2.00000
    359       0.4496      2.00000
    360       0.4807      2.00000
    361       0.4920      2.00000
    362       0.5189      2.00000
    363       0.5512      2.00000
    364       0.5607      2.00000
    365       0.6518      2.00000
    366       0.6814      2.00000
    367       0.6980      2.00000
    368       0.7096      2.00000
    369       0.7251      2.00000
    370       0.7508      2.00000
    371       0.8325      2.00000
    372       0.8599      2.00000
    373       0.9080      2.00000
    374       0.9493      2.00000
    375       0.9540      2.00000
    376       1.0015      2.00000
    377       1.0066      2.00000
    378       1.0401      2.00000
    379       1.0578      2.00000
    380       1.0913      2.00000
    381       1.1039      2.00000
    382       1.1282      2.00000
    383       1.1431      2.00000
    384       1.1508      2.00000
    385       1.1783      2.00000
    386       1.2147      2.00000
    387       1.2199      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2600      2.00000
    391       1.2647      2.00000
    392       1.2885      2.00000
    393       1.3033      2.00000
    394       1.3267      2.00000
    395       1.3344      2.00000
    396       1.3467      2.00000
    397       1.3743      2.00000
    398       1.3795      2.00000
    399       1.3875      2.00000
    400       1.4126      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4444      2.00000
    404       1.4543      2.00000
    405       1.4692      2.00000
    406       1.4843      2.00000
    407       1.4947      2.00000
    408       1.5078      2.00000
    409       1.5209      2.00000
    410       1.5349      2.00000
    411       1.5561      2.00000
    412       1.5808      2.00000
    413       1.5916      2.00000
    414       1.6096      2.00000
    415       1.6219      2.00000
    416       1.6273      2.00000
    417       1.6463      2.00000
    418       1.6651      2.00000
    419       1.6874      2.00000
    420       1.7058      2.00000
    421       1.7222      2.00000
    422       1.7476      2.00000
    423       1.7621      2.00000
    424       1.7878      2.00000
    425       1.8040      2.00000
    426       1.8222      2.00000
    427       1.8329      2.00000
    428       1.8775      2.00000
    429       1.9333      2.00000
    430       1.9685      2.00000
    431       1.9905      2.00000
    432       2.0456      2.00000
    433       7.2547      0.00000
    434       7.8713      0.00000
    435       8.0151      0.00000
    436       8.0967      0.00000
    437       8.1024      0.00000
    438       8.1410      0.00000
    439       8.2882      0.00000
    440       8.3784      0.00000
    441       8.3859      0.00000
    442       8.4404      0.00000
    443       8.4656      0.00000
    444       8.5052      0.00000
    445       8.5341      0.00000
    446       8.5804      0.00000
    447       8.6312      0.00000
    448       8.6462      0.00000
    449       8.6788      0.00000
    450       8.7104      0.00000
    451       8.7440      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7799      0.00000
    455       8.8206      0.00000
    456       8.8415      0.00000
    457       8.8730      0.00000
    458       8.8910      0.00000
    459       8.9151      0.00000
    460       8.9225      0.00000
    461       8.9393      0.00000
    462       8.9466      0.00000
    463       8.9896      0.00000
    464       9.0085      0.00000
    465       9.0362      0.00000
    466       9.0372      0.00000
    467       9.0615      0.00000
    468       9.0831      0.00000
    469       9.1055      0.00000
    470       9.1237      0.00000
    471       9.1384      0.00000
    472       9.1456      0.00000
    473       9.1657      0.00000
    474       9.1799      0.00000
    475       9.1954      0.00000
    476       9.2185      0.00000
    477       9.2284      0.00000
    478       9.2499      0.00000
    479       9.2732      0.00000
    480       9.2880      0.00000
    481       9.2980      0.00000
    482       9.3066      0.00000
    483       9.3276      0.00000
    484       9.3425      0.00000
    485       9.3608      0.00000
    486       9.3644      0.00000
    487       9.3809      0.00000
    488       9.3834      0.00000
    489       9.4040      0.00000
    490       9.4220      0.00000
    491       9.4386      0.00000
    492       9.4466      0.00000
    493       9.4630      0.00000
    494       9.4950      0.00000
    495       9.5053      0.00000
    496       9.5204      0.00000
    497       9.5281      0.00000
    498       9.5547      0.00000
    499       9.5559      0.00000
    500       9.5617      0.00000
    501       9.5768      0.00000
    502       9.5913      0.00000
    503       9.5968      0.00000
    504       9.6125      0.00000
    505       9.6269      0.00000
    506       9.6338      0.00000
    507       9.6402      0.00000
    508       9.6524      0.00000
    509       9.6711      0.00000
    510       9.6926      0.00000
    511       9.6952      0.00000
    512       9.7171      0.00000
    513       9.7236      0.00000
    514       9.7419      0.00000
    515       9.7573      0.00000
    516       9.7724      0.00000
    517       9.8142      0.00000
    518       9.8265      0.00000
    519       9.8450      0.00000
    520       9.8590      0.00000
    521       9.8606      0.00000
    522       9.8850      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4165      2.00000
      2     -36.2888      2.00000
      3     -36.2206      2.00000
      4     -36.1681      2.00000
      5     -36.1542      2.00000
      6     -36.1386      2.00000
      7     -36.1026      2.00000
      8     -35.9538      2.00000
      9     -35.8971      2.00000
     10     -35.8815      2.00000
     11     -35.8567      2.00000
     12     -35.8169      2.00000
     13     -35.7720      2.00000
     14     -35.7561      2.00000
     15     -35.7472      2.00000
     16     -35.7303      2.00000
     17     -35.7276      2.00000
     18     -35.7167      2.00000
     19     -35.6925      2.00000
     20     -35.6837      2.00000
     21     -35.6590      2.00000
     22     -35.5381      2.00000
     23     -35.5359      2.00000
     24     -35.5285      2.00000
     25     -35.5174      2.00000
     26     -35.4984      2.00000
     27     -35.4963      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4227      2.00000
     31     -18.8115      2.00000
     32     -18.6549      2.00000
     33     -18.6132      2.00000
     34     -18.3794      2.00000
     35     -18.3708      2.00000
     36     -18.3345      2.00000
     37     -18.2939      2.00000
     38     -18.2695      2.00000
     39     -18.2379      2.00000
     40     -18.2055      2.00000
     41     -18.1136      2.00000
     42     -18.1005      2.00000
     43     -18.0396      2.00000
     44     -18.0372      2.00000
     45     -18.0175      2.00000
     46     -17.9973      2.00000
     47     -17.9777      2.00000
     48     -17.9082      2.00000
     49     -17.8508      2.00000
     50     -17.6721      2.00000
     51     -17.5782      2.00000
     52     -17.5545      2.00000
     53     -17.5282      2.00000
     54     -17.5199      2.00000
     55     -17.4826      2.00000
     56     -17.4124      2.00000
     57     -17.3975      2.00000
     58     -17.3761      2.00000
     59     -17.3515      2.00000
     60     -17.3349      2.00000
     61     -17.3191      2.00000
     62     -17.3140      2.00000
     63     -17.2884      2.00000
     64     -17.2379      2.00000
     65     -17.2147      2.00000
     66     -17.2136      2.00000
     67     -17.2069      2.00000
     68     -17.1909      2.00000
     69     -17.1756      2.00000
     70     -17.1746      2.00000
     71     -17.1615      2.00000
     72     -17.1376      2.00000
     73     -17.1263      2.00000
     74     -17.1119      2.00000
     75     -17.0856      2.00000
     76     -17.0735      2.00000
     77     -17.0633      2.00000
     78     -17.0414      2.00000
     79     -17.0348      2.00000
     80     -17.0212      2.00000
     81     -17.0141      2.00000
     82     -17.0090      2.00000
     83     -16.9978      2.00000
     84     -16.9824      2.00000
     85     -16.9715      2.00000
     86     -16.9649      2.00000
     87     -16.9541      2.00000
     88     -16.9534      2.00000
     89     -16.9467      2.00000
     90     -16.9294      2.00000
     91     -16.9235      2.00000
     92     -16.9157      2.00000
     93     -16.9020      2.00000
     94     -16.8946      2.00000
     95     -16.8843      2.00000
     96     -16.8650      2.00000
     97     -16.8603      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8279      2.00000
    101     -16.8212      2.00000
    102     -16.8036      2.00000
    103     -16.7921      2.00000
    104     -16.7857      2.00000
    105     -16.7786      2.00000
    106     -16.7750      2.00000
    107     -16.7680      2.00000
    108     -16.7633      2.00000
    109     -16.7419      2.00000
    110     -16.7343      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6973      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6700      2.00000
    119     -16.6487      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.6144      2.00000
    123     -16.5956      2.00000
    124     -16.5906      2.00000
    125     -16.5831      2.00000
    126     -16.5693      2.00000
    127     -16.5642      2.00000
    128     -16.5498      2.00000
    129     -16.5432      2.00000
    130     -16.5395      2.00000
    131     -16.5305      2.00000
    132     -16.4828      2.00000
    133     -16.4661      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3986      2.00000
    137     -16.3979      2.00000
    138     -16.3629      2.00000
    139     -16.3337      2.00000
    140     -15.8830      2.00000
    141     -15.7437      2.00000
    142     -15.7264      2.00000
    143     -15.6797      2.00000
    144     -15.5910      2.00000
    145     -15.5612      2.00000
    146     -15.5451      2.00000
    147     -15.4765      2.00000
    148     -15.4548      2.00000
    149     -15.4092      2.00000
    150     -15.4081      2.00000
    151     -15.3688      2.00000
    152     -15.3569      2.00000
    153     -15.3430      2.00000
    154     -15.3336      2.00000
    155     -15.3222      2.00000
    156     -15.2896      2.00000
    157     -15.2738      2.00000
    158     -15.2403      2.00000
    159     -15.2181      2.00000
    160     -15.2070      2.00000
    161     -15.2025      2.00000
    162     -15.1955      2.00000
    163     -15.1898      2.00000
    164     -15.1744      2.00000
    165     -15.1701      2.00000
    166     -15.1666      2.00000
    167     -15.1608      2.00000
    168     -15.1310      2.00000
    169     -15.1096      2.00000
    170     -15.0928      2.00000
    171     -15.0817      2.00000
    172     -15.0687      2.00000
    173     -15.0467      2.00000
    174     -15.0420      2.00000
    175     -15.0240      2.00000
    176     -15.0072      2.00000
    177     -14.9962      2.00000
    178     -14.9826      2.00000
    179     -14.9772      2.00000
    180     -14.9578      2.00000
    181     -14.9338      2.00000
    182     -14.9206      2.00000
    183     -14.9133      2.00000
    184     -14.8893      2.00000
    185     -14.8866      2.00000
    186     -14.8637      2.00000
    187     -14.8563      2.00000
    188     -14.8453      2.00000
    189     -14.8242      2.00000
    190     -14.8192      2.00000
    191     -14.7905      2.00000
    192     -14.7664      2.00000
    193     -14.7549      2.00000
    194     -14.7351      2.00000
    195     -14.7238      2.00000
    196     -14.5556      2.00000
    197     -14.5286      2.00000
    198     -14.4530      2.00000
    199      -6.5047      2.00000
    200      -5.4327      2.00000
    201      -5.3430      2.00000
    202      -5.2447      2.00000
    203      -5.0812      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9705      2.00000
    207      -4.9645      2.00000
    208      -4.9331      2.00000
    209      -4.8772      2.00000
    210      -4.7976      2.00000
    211      -4.7911      2.00000
    212      -4.7479      2.00000
    213      -4.7070      2.00000
    214      -4.6737      2.00000
    215      -4.6594      2.00000
    216      -4.5989      2.00000
    217      -4.5348      2.00000
    218      -3.6688      2.00000
    219      -3.4427      2.00000
    220      -3.3967      2.00000
    221      -3.2776      2.00000
    222      -3.2400      2.00000
    223      -3.1622      2.00000
    224      -3.1060      2.00000
    225      -3.1000      2.00000
    226      -3.0810      2.00000
    227      -3.0776      2.00000
    228      -3.0131      2.00000
    229      -2.9964      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9274      2.00000
    233      -2.9179      2.00000
    234      -2.9017      2.00000
    235      -2.8660      2.00000
    236      -2.8280      2.00000
    237      -2.8143      2.00000
    238      -2.7825      2.00000
    239      -2.7604      2.00000
    240      -2.7481      2.00000
    241      -2.7460      2.00000
    242      -2.7263      2.00000
    243      -2.7154      2.00000
    244      -2.7042      2.00000
    245      -2.6958      2.00000
    246      -2.6677      2.00000
    247      -2.6600      2.00000
    248      -2.6311      2.00000
    249      -2.6143      2.00000
    250      -2.5917      2.00000
    251      -2.5782      2.00000
    252      -2.5640      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5105      2.00000
    256      -2.4900      2.00000
    257      -2.4757      2.00000
    258      -2.4406      2.00000
    259      -2.4137      2.00000
    260      -2.3970      2.00000
    261      -2.3857      2.00000
    262      -2.3737      2.00000
    263      -2.3401      2.00000
    264      -2.3341      2.00000
    265      -2.2972      2.00000
    266      -2.2809      2.00000
    267      -2.2520      2.00000
    268      -2.2209      2.00000
    269      -2.2016      2.00000
    270      -2.1850      2.00000
    271      -2.1806      2.00000
    272      -2.1461      2.00000
    273      -2.1191      2.00000
    274      -2.0781      2.00000
    275      -2.0165      2.00000
    276      -1.9386      2.00000
    277      -1.6227      2.00000
    278      -1.5211      2.00000
    279      -1.2278      2.00000
    280      -1.1340      2.00000
    281      -1.0890      2.00000
    282      -1.0430      2.00000
    283      -0.9771      2.00000
    284      -0.9699      2.00000
    285      -0.9536      2.00000
    286      -0.9077      2.00000
    287      -0.8691      2.00000
    288      -0.8207      2.00000
    289      -0.8052      2.00000
    290      -0.7866      2.00000
    291      -0.7674      2.00000
    292      -0.7621      2.00000
    293      -0.7215      2.00000
    294      -0.7160      2.00000
    295      -0.6952      2.00000
    296      -0.6837      2.00000
    297      -0.6751      2.00000
    298      -0.6498      2.00000
    299      -0.6288      2.00000
    300      -0.6227      2.00000
    301      -0.6089      2.00000
    302      -0.5575      2.00000
    303      -0.5483      2.00000
    304      -0.5364      2.00000
    305      -0.5201      2.00000
    306      -0.4908      2.00000
    307      -0.4694      2.00000
    308      -0.4570      2.00000
    309      -0.4450      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3797      2.00000
    313      -0.3749      2.00000
    314      -0.3574      2.00000
    315      -0.3473      2.00000
    316      -0.3201      2.00000
    317      -0.3099      2.00000
    318      -0.2967      2.00000
    319      -0.2887      2.00000
    320      -0.2770      2.00000
    321      -0.2651      2.00000
    322      -0.2491      2.00000
    323      -0.2378      2.00000
    324      -0.2243      2.00000
    325      -0.2138      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1670      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1236      2.00000
    332      -0.1131      2.00000
    333      -0.0879      2.00000
    334      -0.0645      2.00000
    335      -0.0588      2.00000
    336      -0.0132      2.00000
    337       0.0062      2.00000
    338       0.0109      2.00000
    339       0.0272      2.00000
    340       0.0475      2.00000
    341       0.0756      2.00000
    342       0.0818      2.00000
    343       0.0872      2.00000
    344       0.1214      2.00000
    345       0.1590      2.00000
    346       0.1680      2.00000
    347       0.1991      2.00000
    348       0.2143      2.00000
    349       0.2223      2.00000
    350       0.2431      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3028      2.00000
    354       0.3362      2.00000
    355       0.3484      2.00000
    356       0.3844      2.00000
    357       0.4067      2.00000
    358       0.4244      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5561      2.00000
    365       0.6508      2.00000
    366       0.6549      2.00000
    367       0.6801      2.00000
    368       0.7070      2.00000
    369       0.7233      2.00000
    370       0.8068      2.00000
    371       0.8281      2.00000
    372       0.8675      2.00000
    373       0.9085      2.00000
    374       0.9187      2.00000
    375       0.9557      2.00000
    376       0.9968      2.00000
    377       1.0216      2.00000
    378       1.0468      2.00000
    379       1.0501      2.00000
    380       1.0758      2.00000
    381       1.0878      2.00000
    382       1.1045      2.00000
    383       1.1461      2.00000
    384       1.1729      2.00000
    385       1.1963      2.00000
    386       1.2093      2.00000
    387       1.2253      2.00000
    388       1.2423      2.00000
    389       1.2488      2.00000
    390       1.2573      2.00000
    391       1.2730      2.00000
    392       1.2826      2.00000
    393       1.2936      2.00000
    394       1.3270      2.00000
    395       1.3404      2.00000
    396       1.3478      2.00000
    397       1.3737      2.00000
    398       1.3936      2.00000
    399       1.3965      2.00000
    400       1.4056      2.00000
    401       1.4174      2.00000
    402       1.4315      2.00000
    403       1.4333      2.00000
    404       1.4650      2.00000
    405       1.4724      2.00000
    406       1.4807      2.00000
    407       1.5095      2.00000
    408       1.5147      2.00000
    409       1.5228      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5744      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6160      2.00000
    416       1.6250      2.00000
    417       1.6462      2.00000
    418       1.6656      2.00000
    419       1.6927      2.00000
    420       1.7007      2.00000
    421       1.7143      2.00000
    422       1.7372      2.00000
    423       1.7667      2.00000
    424       1.7813      2.00000
    425       1.8055      2.00000
    426       1.8215      2.00000
    427       1.8391      2.00000
    428       1.8726      2.00000
    429       1.9344      2.00000
    430       1.9685      2.00000
    431       1.9920      2.00000
    432       2.0459      2.00000
    433       7.2095      0.00000
    434       7.9332      0.00000
    435       7.9907      0.00000
    436       8.0611      0.00000
    437       8.1151      0.00000
    438       8.1379      0.00000
    439       8.2735      0.00000
    440       8.3361      0.00000
    441       8.4025      0.00000
    442       8.4706      0.00000
    443       8.4902      0.00000
    444       8.5120      0.00000
    445       8.5644      0.00000
    446       8.6008      0.00000
    447       8.6092      0.00000
    448       8.6368      0.00000
    449       8.6661      0.00000
    450       8.6945      0.00000
    451       8.7135      0.00000
    452       8.7410      0.00000
    453       8.7693      0.00000
    454       8.7997      0.00000
    455       8.8267      0.00000
    456       8.8437      0.00000
    457       8.8555      0.00000
    458       8.8787      0.00000
    459       8.8987      0.00000
    460       8.9442      0.00000
    461       8.9581      0.00000
    462       8.9752      0.00000
    463       8.9953      0.00000
    464       9.0167      0.00000
    465       9.0310      0.00000
    466       9.0457      0.00000
    467       9.0554      0.00000
    468       9.0961      0.00000
    469       9.1126      0.00000
    470       9.1417      0.00000
    471       9.1497      0.00000
    472       9.1634      0.00000
    473       9.1879      0.00000
    474       9.1980      0.00000
    475       9.2147      0.00000
    476       9.2248      0.00000
    477       9.2349      0.00000
    478       9.2406      0.00000
    479       9.2551      0.00000
    480       9.2643      0.00000
    481       9.2970      0.00000
    482       9.3076      0.00000
    483       9.3346      0.00000
    484       9.3445      0.00000
    485       9.3584      0.00000
    486       9.3676      0.00000
    487       9.3733      0.00000
    488       9.3893      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4314      0.00000
    492       9.4347      0.00000
    493       9.4656      0.00000
    494       9.4769      0.00000
    495       9.4943      0.00000
    496       9.5217      0.00000
    497       9.5393      0.00000
    498       9.5492      0.00000
    499       9.5686      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5984      0.00000
    503       9.6018      0.00000
    504       9.6152      0.00000
    505       9.6275      0.00000
    506       9.6482      0.00000
    507       9.6562      0.00000
    508       9.6640      0.00000
    509       9.6858      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7164      0.00000
    513       9.7229      0.00000
    514       9.7409      0.00000
    515       9.7622      0.00000
    516       9.7803      0.00000
    517       9.7987      0.00000
    518       9.8088      0.00000
    519       9.8260      0.00000
    520       9.8531      0.00000
    521       9.8613      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.15924-16756.78189-15822.21345     4.75036     1.13783   -50.75470
  Hartree  5566.04042  5664.03140  6099.19590     4.08026     3.98693   -25.14546
  E(xc)   -4054.09851 -4053.40637 -4049.03859     0.13945    -0.23914    -0.10273
  Local   -1895.42354 -2172.41217 -3467.61831    -5.22825   -10.61179    70.83945
  n-local -2183.68308 -2182.97334 -2200.11546     0.16940     1.03639    -0.84660
  augment  1164.24465  1163.48158  1164.42237    -0.28349     0.18157     0.47073
  Kinetic 15141.72125 15124.42508 15062.58069    -6.14027     3.23990     5.38455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45457   -49.73222   -48.88336    -2.51253    -1.26832    -0.15476
  in kB     -47.38242   -48.63180   -47.80172    -2.45693    -1.24025    -0.15134
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.589E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.311E-03 -.127E-03 0.152E-03
   0.973E+02 0.555E+01 0.982E+02   -.117E+03 0.269E+01 -.125E+03   0.199E+02 -.823E+01 0.266E+02   0.303E-03 0.362E-03 0.729E-04
   0.107E+03 0.801E+01 0.912E+02   -.125E+03 0.221E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.472E-03 -.154E-04 -.217E-04
   -.888E+02 0.414E+01 -.985E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   0.549E-04 -.285E-03 -.236E-04
   -.113E+03 0.367E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.193E+02 0.888E+01 -.272E+02   0.830E-03 0.521E-03 -.819E-03
   -.902E+02 -.102E+01 -.994E+02   0.107E+03 -.956E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.359E-03 -.280E-03 0.105E-02
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.923E+00 0.199E+02 0.265E+02   -.234E-04 -.227E-03 0.579E-04
   -.544E+02 0.758E+02 0.996E+02   0.578E+02 -.964E+02 -.127E+03   -.332E+01 0.206E+02 0.272E+02   -.167E-03 0.124E-03 -.298E-03
   -.648E+02 0.898E+02 0.846E+02   0.654E+02 -.110E+03 -.110E+03   -.591E+00 0.201E+02 0.250E+02   0.534E-03 0.591E-05 0.786E-04
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.105E+01 -.196E+02 -.266E+02   -.223E-03 -.541E-04 -.181E-03
   0.676E+02 -.893E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.325E+01 -.207E+02 -.275E+02   -.711E-03 -.792E-04 -.105E-02
   0.451E+02 -.746E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.400E+00 -.197E+02 -.275E+02   -.209E-03 -.443E-04 0.804E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.975E+01 0.270E+02   -.254E-04 -.261E-03 0.882E-04
   -.361E+02 -.837E+02 0.993E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.931E+01 0.279E+02   0.306E-04 0.780E-03 -.256E-03
   -.435E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.167E+02 -.820E+01 0.266E+02   -.496E-04 -.366E-03 -.430E-03
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.130E+03   0.171E+02 0.752E+01 -.271E+02   -.252E-03 -.190E-03 0.310E-03
   0.559E+02 0.712E+02 -.991E+02   -.739E+02 -.777E+02 0.128E+03   0.180E+02 0.647E+01 -.289E+02   0.487E-03 0.151E-02 0.534E-03
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.851E+01 -.279E+02   -.347E-03 0.363E-04 0.120E-02
   -.912E+02 -.551E+01 0.101E+03   0.108E+03 -.373E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.217E-03 -.360E-03 0.180E-03
   -.996E+02 -.106E+01 0.987E+02   0.116E+03 -.847E+01 -.127E+03   -.162E+02 0.953E+01 0.288E+02   -.148E-03 0.211E-03 -.590E-03
   -.910E+02 -.122E+01 0.104E+03   0.108E+03 -.841E+01 -.131E+03   -.167E+02 0.963E+01 0.265E+02   -.823E-04 0.773E-04 0.580E-03
   0.856E+02 0.111E+01 -.102E+03   -.102E+03 0.943E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.251E-03 -.226E-03 0.228E-03
   0.903E+02 0.214E+01 -.918E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.419E-03 0.241E-03 -.951E-03
   0.843E+02 0.656E+01 -.101E+03   -.100E+03 0.327E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.296E-03 -.176E-03 0.488E-04
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.981E+02 -.127E+03   0.699E-01 -.199E+02 0.272E+02   -.799E-04 -.445E-03 0.666E-03
   0.573E+02 -.829E+02 0.995E+02   -.573E+02 0.102E+03 -.128E+03   0.311E-02 -.196E+02 0.283E+02   -.475E-04 -.133E-03 -.837E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.188E+00 -.196E+02 0.265E+02   0.140E-06 0.106E-03 0.504E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   0.179E-04 -.315E-03 0.513E-03
   -.512E+02 0.811E+02 -.843E+02   0.483E+02 -.101E+03 0.110E+03   0.291E+01 0.196E+02 -.254E+02   0.284E-03 -.670E-03 -.181E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.718E+00 0.200E+02 -.280E+02   -.298E-03 -.170E-03 0.435E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.231E-03 0.887E-04 -.358E-04
   0.524E+02 0.622E+02 0.109E+03   -.676E+02 -.716E+02 -.135E+03   0.152E+02 0.942E+01 0.261E+02   0.104E-02 0.108E-02 0.360E-03
   0.469E+02 0.816E+02 0.989E+02   -.643E+02 -.920E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   -.385E-03 -.812E-03 0.462E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.942E+01 -.268E+02   -.157E-04 0.194E-03 0.997E-04
   -.496E+02 -.805E+02 -.104E+03   0.677E+02 0.895E+02 0.129E+03   -.181E+02 -.902E+01 -.255E+02   0.649E-04 -.246E-03 -.690E-03
   -.416E+02 -.849E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.273E-03 0.852E-03 0.230E-03
   -.644E+02 -.237E+02 -.191E+01   0.901E+02 0.429E+02 0.233E+01   -.258E+02 -.192E+02 -.422E+00   -.193E-03 -.352E-04 0.275E-03
   -.730E+02 -.269E+02 -.123E+02   0.989E+02 0.459E+02 0.138E+02   -.259E+02 -.190E+02 -.153E+01   0.619E-03 -.296E-03 -.611E-03
   -.625E+02 -.251E+02 -.751E+00   0.885E+02 0.442E+02 0.135E+01   -.260E+02 -.191E+02 -.597E+00   -.952E-04 -.347E-03 0.547E-03
   0.616E+02 0.240E+02 0.228E+01   -.874E+02 -.429E+02 -.285E+01   0.258E+02 0.190E+02 0.569E+00   -.891E-04 -.566E-04 0.133E-03
   0.743E+02 0.192E+02 0.862E-01   -.979E+02 -.410E+02 -.509E+00   0.236E+02 0.218E+02 0.421E+00   0.607E-03 -.601E-03 -.954E-03
   0.651E+02 0.229E+02 0.424E+01   -.908E+02 -.419E+02 -.437E+01   0.257E+02 0.191E+02 0.130E+00   -.433E-03 -.486E-03 0.559E-03
   0.525E+02 -.415E+02 -.172E+01   -.820E+02 0.542E+02 0.191E+01   0.295E+02 -.127E+02 -.188E+00   -.272E-03 -.898E-04 0.128E-03
   0.534E+02 -.371E+02 -.586E+01   -.828E+02 0.508E+02 0.567E+01   0.294E+02 -.137E+02 0.191E+00   -.135E-03 -.579E-03 -.548E-03
   0.505E+02 -.521E+02 0.154E+01   -.798E+02 0.650E+02 -.931E+00   0.293E+02 -.129E+02 -.604E+00   0.798E-04 0.201E-03 0.985E-04
   -.524E+02 0.459E+02 0.168E+01   0.817E+02 -.586E+02 -.197E+01   -.293E+02 0.127E+02 0.291E+00   -.170E-03 -.429E-04 0.737E-04
   -.589E+02 0.228E+02 0.586E+01   0.896E+02 -.344E+02 -.640E+01   -.307E+02 0.116E+02 0.540E+00   0.444E-03 0.380E-03 -.781E-03
   -.524E+02 0.422E+02 0.351E+01   0.818E+02 -.550E+02 -.354E+01   -.294E+02 0.128E+02 0.277E-01   0.427E-03 -.309E-03 0.865E-03
   0.115E+02 0.665E+02 0.448E+01   -.778E+01 -.984E+02 -.489E+01   -.373E+01 0.319E+02 0.404E+00   -.103E-03 -.564E-03 0.216E-03
   0.119E+02 0.705E+02 0.377E+01   -.754E+01 -.102E+03 -.457E+01   -.439E+01 0.317E+02 0.803E+00   -.387E-03 0.454E-04 -.577E-03
   0.914E+01 0.708E+02 0.122E+02   -.542E+01 -.103E+03 -.129E+02   -.372E+01 0.320E+02 0.667E+00   -.539E-03 0.101E-04 0.961E-04
   -.952E+01 -.691E+02 -.713E+01   0.606E+01 0.101E+03 0.785E+01   0.346E+01 -.320E+02 -.716E+00   -.353E-04 -.316E-03 0.106E-03
   0.148E+02 -.558E+02 -.544E+01   -.224E+02 0.870E+02 0.567E+01   0.751E+01 -.312E+02 -.226E+00   0.324E-03 -.140E-03 -.908E-03
   -.111E+02 -.658E+02 -.331E+01   0.738E+01 0.976E+02 0.406E+01   0.374E+01 -.318E+02 -.755E+00   -.673E-04 0.155E-03 0.759E-03
   -.860E+02 0.133E+02 0.622E+01   0.114E+03 0.149E+01 -.732E+01   -.285E+02 -.148E+02 0.110E+01   -.511E-04 -.271E-03 -.702E-04
   -.842E+02 0.809E+01 0.172E+02   0.112E+03 0.732E+01 -.202E+02   -.282E+02 -.154E+02 0.307E+01   0.147E-03 0.630E-04 -.948E-05
   -.874E+02 0.177E+02 0.632E+01   0.116E+03 -.283E+01 -.704E+01   -.285E+02 -.149E+02 0.722E+00   -.359E-03 -.272E-03 -.309E-04
   0.864E+02 -.133E+02 -.438E+01   -.115E+03 -.137E+01 0.425E+01   0.286E+02 0.147E+02 0.133E+00   -.221E-03 -.589E-03 0.915E-04
   0.668E+02 0.103E+02 -.217E+02   -.930E+02 -.271E+02 0.240E+02   0.262E+02 0.167E+02 -.237E+01   -.677E-04 0.149E-04 -.726E-03
   0.853E+02 -.122E+02 0.201E+01   -.114E+03 -.261E+01 -.200E+01   0.285E+02 0.148E+02 -.122E-01   -.611E-03 -.356E-03 0.935E-03
   0.318E+02 -.810E+02 0.525E+01   -.588E+02 0.982E+02 -.628E+01   0.270E+02 -.172E+02 0.103E+01   -.224E-03 0.142E-03 0.109E-04
   0.304E+02 -.792E+02 0.630E+01   -.576E+02 0.964E+02 -.871E+01   0.272E+02 -.172E+02 0.241E+01   0.673E-03 -.354E-03 -.507E-04
   0.322E+02 -.869E+02 0.489E+01   -.595E+02 0.104E+03 -.550E+01   0.273E+02 -.175E+02 0.605E+00   0.225E-03 -.355E-03 0.191E-03
   -.331E+02 0.821E+02 -.248E+01   0.602E+02 -.996E+02 0.207E+01   -.271E+02 0.175E+02 0.406E+00   -.545E-03 0.382E-03 0.176E-03
   -.559E+02 0.514E+02 -.180E+01   0.841E+02 -.649E+02 0.273E+01   -.282E+02 0.135E+02 -.932E+00   -.361E-03 -.142E-04 -.102E-02
   -.322E+02 0.799E+02 0.126E+01   0.592E+02 -.972E+02 -.122E+01   -.271E+02 0.172E+02 -.386E-01   -.431E-04 -.271E-03 0.809E-03
   0.548E+02 0.674E+02 -.296E+01   -.562E+02 -.995E+02 0.310E+01   0.140E+01 0.320E+02 -.133E+00   -.110E-03 -.508E-03 0.878E-04
   0.640E+02 0.689E+02 -.931E+01   -.664E+02 -.101E+03 0.948E+01   0.235E+01 0.321E+02 -.174E+00   -.282E-03 -.109E-02 -.532E-03
   0.532E+02 0.641E+02 -.102E+02   -.544E+02 -.961E+02 0.122E+02   0.127E+01 0.320E+02 -.202E+01   0.170E-03 0.160E-03 0.542E-03
   -.518E+02 -.672E+02 0.941E+01   0.531E+02 0.992E+02 -.115E+02   -.132E+01 -.320E+02 0.209E+01   -.203E-03 -.462E-04 0.474E-04
   -.410E+02 -.669E+02 0.245E+02   0.413E+02 0.989E+02 -.299E+02   -.279E+00 -.320E+02 0.538E+01   0.566E-03 0.760E-03 -.173E-02
   -.546E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.120E+02   -.143E+01 -.321E+02 0.128E+01   0.117E-03 0.155E-03 0.633E-03
   -.755E-01 0.212E+00 0.310E+02   0.250E+00 0.251E+00 -.639E+02   -.176E+00 -.465E+00 0.329E+02   -.144E-03 -.948E-04 -.852E-04
   -.342E+01 -.301E+01 0.197E+02   0.540E+01 0.769E+01 -.525E+02   -.197E+01 -.468E+01 0.328E+02   0.526E-03 0.897E-03 -.699E-03
   0.222E+01 0.271E+01 0.517E+02   -.204E+01 -.202E+01 -.845E+02   -.175E+00 -.689E+00 0.328E+02   0.405E-04 0.206E-03 -.165E-02
   -.554E+00 -.204E-01 0.279E+02   0.998E+00 0.917E+00 -.608E+02   -.445E+00 -.896E+00 0.329E+02   -.905E-04 0.224E-05 0.343E-03
   0.400E+02 0.906E+02 0.691E+00   -.507E+02 -.120E+03 -.225E+02   0.106E+02 0.293E+02 0.218E+02   0.140E-03 0.472E-03 0.219E-02
   0.413E+00 -.327E-01 0.353E+02   -.301E+00 0.596E+00 -.682E+02   -.114E+00 -.565E+00 0.329E+02   -.175E-03 -.734E-04 0.508E-03
   0.107E+03 0.464E+02 0.447E+01   -.105E+03 -.472E+02 -.437E+01   -.191E+01 0.811E+00 -.107E+00   -.169E-03 0.167E-03 0.511E-03
   0.100E+03 0.348E+02 -.261E+02   -.983E+02 -.357E+02 0.248E+02   -.188E+01 0.967E+00 0.130E+01   -.864E-04 0.158E-03 -.581E-03
   0.115E+03 0.544E+02 0.208E+02   -.113E+03 -.551E+02 -.199E+02   -.186E+01 0.724E+00 -.893E+00   -.277E-03 -.696E-03 0.268E-04
   -.108E+03 -.484E+02 -.495E+01   0.106E+03 0.491E+02 0.449E+01   0.199E+01 -.754E+00 0.462E+00   -.371E-04 0.318E-03 0.350E-03
   -.120E+03 -.793E+02 -.103E+02   0.117E+03 0.781E+02 0.102E+02   0.308E+01 0.119E+01 0.894E-01   -.331E-04 0.376E-05 -.120E-02
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.468E+02 -.174E+02   0.200E+01 -.789E+00 -.562E+00   0.137E-03 -.121E-04 0.140E-02
   -.964E+02 0.691E+02 0.502E+01   0.961E+02 -.670E+02 -.498E+01   0.341E+00 -.208E+01 -.340E-01   0.121E-03 -.212E-03 0.325E-03
   -.954E+02 0.661E+02 -.161E+02   0.951E+02 -.643E+02 0.152E+02   0.234E+00 -.183E+01 0.940E+00   0.513E-03 0.250E-03 -.103E-02
   -.980E+02 0.785E+02 0.280E+02   0.978E+02 -.765E+02 -.273E+02   0.124E+00 -.205E+01 -.764E+00   0.752E-03 0.528E-03 0.262E-03
   0.916E+02 -.703E+02 -.199E+01   -.913E+02 0.682E+02 0.180E+01   -.298E+00 0.212E+01 0.197E+00   -.222E-03 -.414E-03 0.275E-03
   0.108E+03 -.371E+02 -.520E+01   -.106E+03 0.352E+02 0.541E+01   -.222E+01 0.182E+01 -.215E+00   -.609E-03 0.335E-03 -.119E-02
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.302E+00 0.213E+01 -.551E+00   0.122E-03 0.117E-04 0.142E-02
   -.117E+02 -.118E+03 0.622E+01   0.100E+02 0.117E+03 -.609E+01   0.163E+01 0.135E+01 -.129E+00   0.177E-03 -.998E-04 0.512E-03
   -.101E+02 -.117E+03 -.155E+02   0.861E+01 0.116E+03 0.149E+02   0.145E+01 0.143E+01 0.599E+00   0.370E-05 0.274E-03 -.873E-03
   -.725E+01 -.120E+03 0.357E+02   0.564E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   -.415E-03 0.458E-03 0.104E-03
   0.132E+02 0.112E+03 -.489E+01   -.116E+02 -.111E+03 0.449E+01   -.164E+01 -.129E+01 0.396E+00   0.270E-03 0.211E-04 0.327E-03
   -.540E+02 0.106E+03 -.803E+01   0.527E+02 -.104E+03 0.787E+01   0.124E+01 -.261E+01 0.160E+00   -.299E-04 -.545E-04 -.139E-02
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.122E+02   -.164E+01 -.129E+01 -.464E+00   -.338E-03 -.697E-04 0.122E-02
   0.642E+01 0.561E+01 -.708E+02   -.623E+01 -.551E+01 0.703E+02   -.192E+00 -.102E+00 0.518E+00   -.908E-04 -.206E-03 -.216E-03
   -.677E+01 -.159E+02 -.296E+02   0.648E+01 0.155E+02 0.306E+02   0.290E+00 0.424E+00 -.992E+00   -.747E-05 -.392E-03 -.134E-02
   0.279E+01 -.716E+00 -.449E+02   -.274E+01 0.690E+00 0.453E+02   -.587E-01 0.200E-01 -.426E+00   -.362E-04 0.126E-03 0.138E-02
   -.535E+00 0.973E+01 0.364E+02   0.650E+00 -.954E+01 -.372E+02   -.112E+00 -.200E+00 0.816E+00   0.987E-04 0.901E-04 0.210E-03
   0.107E+01 -.445E+01 0.652E+02   -.145E+01 0.460E+01 -.643E+02   0.375E+00 -.149E+00 -.887E+00   -.387E-05 0.289E-05 -.103E-02
   -.187E+01 -.359E+00 0.588E+02   0.184E+01 0.370E+00 -.586E+02   0.250E-01 -.118E-01 -.151E+00   0.985E-04 0.230E-03 0.654E-03
   0.384E+01 -.576E+00 -.600E+02   -.374E+01 0.548E+00 0.598E+02   -.101E+00 0.243E-01 0.171E+00   0.750E-04 0.286E-03 0.293E-04
   0.111E+02 -.152E+02 -.638E+02   -.113E+02 0.150E+02 0.631E+02   0.200E+00 0.192E+00 0.756E+00   -.390E-05 -.694E-06 -.140E-02
   0.430E+01 -.284E+01 -.377E+02   -.426E+01 0.281E+01 0.386E+02   -.371E-01 0.177E-01 -.834E+00   0.391E-03 -.348E-04 0.159E-02
   -.348E+01 0.397E+01 0.444E+02   0.345E+01 -.392E+01 -.449E+02   0.213E-01 -.536E-01 0.436E+00   -.850E-04 0.768E-04 0.196E-03
   -.290E+01 0.219E+02 0.306E+02   0.313E+01 -.218E+02 -.315E+02   -.228E+00 -.814E-01 0.939E+00   0.147E-03 -.659E-03 -.156E-02
   -.525E+01 -.283E+01 0.700E+02   0.509E+01 0.282E+01 -.695E+02   0.157E+00 0.123E-01 -.534E+00   -.262E-03 0.142E-03 0.173E-02
   0.102E+02 0.414E+02 0.223E+01   -.113E+02 -.407E+02 -.205E+01   0.102E+01 -.746E+00 -.181E+00   -.851E-04 -.465E-03 0.126E-03
   0.127E+02 0.392E+02 0.453E+01   -.136E+02 -.386E+02 -.463E+01   0.978E+00 -.655E+00 0.944E-01   -.247E-03 0.255E-04 -.386E-03
   0.842E+01 0.457E+02 0.335E+01   -.938E+01 -.449E+02 -.284E+01   0.957E+00 -.762E+00 -.508E+00   -.279E-03 0.428E-03 -.932E-04
   -.748E+01 -.426E+02 -.105E+01   0.847E+01 0.418E+02 0.856E+00   -.984E+00 0.818E+00 0.195E+00   -.136E-04 -.584E-03 0.134E-04
   -.175E+02 -.295E+02 -.721E+01   0.193E+02 0.285E+02 0.704E+01   -.185E+01 0.101E+01 0.176E+00   0.331E-03 0.372E-03 -.817E-03
   -.101E+02 -.406E+02 0.302E+01   0.111E+02 0.398E+02 -.261E+01   -.103E+01 0.789E+00 -.409E+00   0.202E-04 0.108E-03 0.692E-03
   -.411E+02 -.129E+02 0.180E+01   0.409E+02 0.117E+02 -.170E+01   0.157E+00 0.125E+01 -.107E+00   0.542E-04 0.991E-04 0.136E-03
   -.431E+02 -.171E+02 0.166E+01   0.428E+02 0.157E+02 -.216E+01   0.283E+00 0.133E+01 0.505E+00   0.344E-04 0.134E-04 -.748E-03
   -.441E+02 -.125E+02 0.913E+00   0.439E+02 0.115E+02 -.280E+00   0.270E+00 0.104E+01 -.632E+00   -.286E-03 -.594E-03 0.325E-03
   0.399E+02 0.132E+02 -.418E+00   -.397E+02 -.120E+02 0.462E+00   -.213E+00 -.126E+01 -.421E-01   0.248E-03 0.849E-04 -.445E-05
   0.455E+02 -.378E+01 -.198E+01   -.456E+02 0.586E+01 0.209E+01   0.745E-01 -.209E+01 -.110E+00   0.145E-03 -.196E-03 -.788E-03
   0.410E+02 0.128E+02 0.280E+01   -.408E+02 -.114E+02 -.243E+01   -.187E+00 -.135E+01 -.370E+00   -.173E-03 -.261E-03 0.587E-03
   0.313E+02 -.285E+02 0.199E+00   -.302E+02 0.290E+02 -.292E-01   -.113E+01 -.530E+00 -.172E+00   -.334E-03 0.578E-04 0.636E-04
   0.324E+02 -.294E+02 -.650E+01   -.316E+02 0.298E+02 0.620E+01   -.814E+00 -.343E+00 0.302E+00   -.206E-03 0.782E-04 -.418E-03
   0.297E+02 -.360E+02 0.321E+01   -.285E+02 0.365E+02 -.251E+01   -.115E+01 -.503E+00 -.695E+00   0.581E-03 0.346E-04 -.897E-05
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.554E+00 0.182E+00   -.371E-03 0.673E-04 -.161E-04
   -.166E+02 0.150E+02 0.110E+02   0.165E+02 -.152E+02 -.885E+01   0.138E+00 0.208E+00 -.214E+01   0.102E-03 0.224E-03 -.135E-02
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.435E+00 -.413E+00   0.107E-03 -.207E-03 0.755E-03
   0.807E+00 0.166E+01 -.746E+02   -.915E+00 -.185E+01 0.825E+02   0.109E+00 0.188E+00 -.786E+01   -.119E-04 0.783E-05 0.927E-05
   0.130E+01 -.161E+01 -.777E+02   -.965E+00 0.297E+01 0.857E+02   -.339E+00 -.137E+01 -.798E+01   0.215E-05 -.403E-06 0.109E-04
   0.137E+00 0.829E+00 -.749E+02   -.157E+00 -.951E+00 0.828E+02   0.187E-01 0.118E+00 -.785E+01   -.183E-04 0.142E-05 0.134E-03
   0.319E+00 0.877E+00 -.751E+02   -.363E+00 -.978E+00 0.830E+02   0.423E-01 0.980E-01 -.785E+01   -.554E-05 -.606E-06 0.484E-04
   -.781E+01 -.121E+02 0.248E+02   0.941E+01 0.162E+02 -.275E+02   -.159E+01 -.412E+01 0.271E+01   0.503E-04 0.108E-03 -.123E-03
   0.509E+00 0.169E+01 -.735E+02   -.552E+00 -.191E+01 0.813E+02   0.449E-01 0.212E+00 -.783E+01   -.200E-04 0.193E-04 0.122E-04
   0.369E+01 0.916E+01 -.750E+02   -.415E+01 -.102E+02 0.828E+02   0.483E+00 0.110E+01 -.781E+01   0.246E-04 0.247E-04 -.211E-03
 -----------------------------------------------------------------------------------------------
   -.638E+01 -.148E+02 -.141E+03   0.178E-12 -.529E-12 0.469E-12   0.639E+01 0.148E+02 0.141E+03   -.144E-02 -.334E-02 0.387E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83482      0.69945      0.43124        -0.003723     -0.003513      0.000329
      2.74418      0.64087      7.37704         0.004879      0.006099     -0.003841
      2.83331      0.68110     14.24740        -0.002848      0.001590     -0.000264
      1.89576      7.52851      6.37928        -0.001520     -0.001378      0.000128
      2.09645      7.57781     13.25527         0.002451      0.003291     -0.003320
      1.90458      7.54964     20.20780         0.001548     -0.003525      0.000247
      7.56732      2.12175      0.44624        -0.001081     -0.002654      0.000475
      7.65546      2.09077      7.38933        -0.005964      0.000526     -0.005660
      7.49473      2.13258     14.28358         0.005521      0.000480      0.001357
     -2.69823      6.12329      6.36447        -0.003764     -0.001238     -0.000993
     -2.89908      6.21732     13.22092        -0.004465     -0.002433     -0.003338
     -2.72930      6.13759     20.19247        -0.003784     -0.001949     -0.000536
      3.94636      5.44749      0.41553        -0.001761     -0.004555     -0.002280
      3.93422      5.37232      7.32448         0.000620      0.008451      0.000908
      3.91763      5.32632     14.18575        -0.001825     -0.007465     -0.005459
      0.83195      2.93042      6.41211        -0.001221     -0.002196     -0.002388
      0.81489      2.88328     13.39632         0.015434      0.026102      0.003391
      0.83536      2.90710     20.23152        -0.001044      0.002671      0.002948
      1.92147      7.60557      3.88247        -0.001922     -0.003635     -0.000249
      1.94408      7.55120     10.77144        -0.003403      0.000596     -0.001521
      1.91053      7.58332     17.70563        -0.003630     -0.001817     -0.002928
      2.93050      0.72941      2.93315        -0.001385     -0.001993      0.001136
      3.00695      0.71606      9.87324        -0.001706      0.001096     -0.001540
      2.91005      0.67657     16.74904         0.003505     -0.001069     -0.002331
     -2.72297      6.15363      3.86306        -0.003748     -0.001509      0.000656
     -2.75103      6.16628     10.74078         0.001914     -0.002296      0.000674
     -2.73586      6.14879     17.69007         0.001264     -0.000295     -0.002959
      7.45696      2.16254      2.94474        -0.003349     -0.002473      0.000996
      7.36417      2.16643      9.87017         0.003457     -0.002484     -0.004288
      7.44503      2.14964     16.78212        -0.003420     -0.002310      0.000521
      0.82657      2.73399      3.91494        -0.000677      0.000631     -0.002076
      0.76326      2.43478     10.95960         0.000841      0.001462      0.010610
      0.81550      2.78908     17.73500        -0.001653     -0.008994      0.001433
      3.96376      5.43857      2.91723        -0.000975     -0.000012     -0.000083
      3.96613      5.38235      9.83330         0.001173     -0.000064      0.002032
      3.95361      5.48943     16.69643         0.002115      0.012580     -0.006469
     -0.83953      4.03537      1.70172        -0.001155     -0.000913      0.001015
     -0.82604      4.00569      8.69169         0.003574     -0.003844     -0.001594
     -0.87160      4.02723     15.53120        -0.001995     -0.002043      0.005250
      5.62850      4.25531      5.10119        -0.000013     -0.000623      0.000756
      5.68388      4.17715     11.98979         0.009722     -0.005747     -0.002229
      5.61548      4.25305     18.93102        -0.002632     -0.002940     -0.004462
      1.71547      5.53444      1.67886        -0.003696     -0.001965     -0.000888
      1.71445      5.53965      8.59719        -0.002532     -0.003058      0.000387
      1.70717      5.50500     15.47659         0.003241      0.002029     -0.000151
      3.06404      2.74496      5.14356        -0.000418     -0.001186     -0.000622
      3.04371      2.65421     12.08398         0.001279      0.006609     -0.000796
      3.06499      2.74425     18.95351         0.001036     -0.003442      0.000588
     -0.85509      7.00256      1.65515        -0.002790     -0.004706     -0.000204
     -0.82612      6.99572      8.55961        -0.005064     -0.000425     -0.001198
     -0.87140      6.96158     15.44806        -0.004568      0.002039     -0.004179
      5.66440      1.29357      5.17053        -0.002227     -0.003988     -0.001135
      5.66100      1.24226     12.06595        -0.000748      0.000776      0.000073
      5.64210      1.27801     18.97666        -0.001534      0.000065      0.002255
      5.03502      1.04062      1.61510        -0.001154     -0.003089     -0.002251
      5.01289      1.05139      8.43787         0.002202     -0.003600      0.003989
      5.02608      1.00055     15.43784        -0.000913     -0.002789     -0.005752
     -0.24951      7.26150      5.12135        -0.000714     -0.003025      0.000421
     -0.12839      7.17417     12.13289         0.001029      0.002039      0.003836
     -0.24669      7.23985     18.94877        -0.002542     -0.002072      0.003321
      6.15436      3.84565      1.62799        -0.002913     -0.002076     -0.000659
      6.16475      3.83744      8.47641        -0.000072      0.003112      0.002941
      6.12367      3.85029     15.48666         0.001018     -0.001969     -0.000629
     -1.36208      4.42825      5.09797        -0.001796     -0.000240      0.000868
     -1.36851      4.55048     12.07186         0.003776      0.002178      0.000435
     -1.37477      4.43876     18.93482         0.000377     -0.003174     -0.000596
      3.16023      3.41356      1.67211        -0.001427     -0.002995      0.001282
      3.09625      3.37714      8.61435         0.005252      0.001410     -0.004994
      3.15529      3.38455     15.56030         0.002347      0.002759      0.009961
      1.61658      4.86168      5.03945        -0.000149     -0.000637      0.000551
      1.57074      4.71497     11.85435         0.007438      0.003382     -0.010537
      1.62991      4.87110     18.89412        -0.000498     -0.000987     -0.006367
      0.00802      0.00854      1.90465        -0.001831     -0.001799      0.000572
      4.74444      8.22527      8.79302         0.005602      0.008295      0.022413
      4.77125      8.28041     15.72784         0.002523      0.001760     -0.008636
     -0.00125     -0.01102      5.37089        -0.001159      0.000641     -0.004952
      9.64102      0.24093     12.06308        -0.000381      0.007876      0.013693
      0.00309      0.00726     19.16851        -0.001550     -0.001954      0.002188
      1.20132      2.07718      1.67239        -0.001191     -0.002270     -0.000594
      1.14146      2.02509      8.53173         0.004434      0.008089     -0.001379
      1.20912      2.05519     15.58183         0.001557      0.003605      0.000268
      3.57350      6.19529      5.08714         0.000281     -0.000963     -0.000416
      3.54004      6.05859     12.00427         0.003831      0.007593     -0.002719
      3.58570      6.20174     18.94691        -0.000983     -0.001806     -0.001734
      7.16690      0.00783      1.66153        -0.001859     -0.002449     -0.000466
      7.13226     -0.00854      8.51889         0.005147      0.000799      0.001008
      7.16798     -0.00327     15.53255         0.000839     -0.001644     -0.000756
      2.38452      0.00347      5.09163        -0.000428     -0.001148     -0.000129
      2.64735     -0.02393     12.03499        -0.001456     -0.000247     -0.000696
      2.39725     -0.00144     18.96416        -0.001902     -0.001566     -0.000351
     -3.57711      6.20726      1.65025        -0.001582     -0.002194     -0.001203
     -3.58236      6.18452      8.49438        -0.002142      0.003369      0.002309
      5.96533      6.21183     15.50595         0.003771     -0.000526     -0.001532
     -1.19709      2.06142      5.10581        -0.001193     -0.000139     -0.001472
      7.94755      2.29369     12.06384        -0.005941      0.000935     -0.001645
     -1.19456      2.07814     18.97913        -0.000823     -0.002014      0.000846
      0.02286      5.48521      6.82302        -0.001012     -0.001015      0.000047
      0.04399      5.40639     13.81949         0.004781     -0.003602      0.000893
      0.01713      5.49974     20.69216        -0.001008     -0.005080     -0.000677
      4.74423      2.82642      6.79056         0.002930     -0.005271      0.000247
      4.72961      2.77616     13.80620        -0.001708      0.003914      0.000378
      4.76626      2.78525     20.66944        -0.002369     -0.000381     -0.000300
      4.79628      2.73880      3.38458        -0.001814     -0.003447     -0.000419
      4.75499      2.70435     10.24895         0.000521      0.000235     -0.000160
      4.79511      2.71443     17.26594         0.001820     -0.007393      0.000474
     -0.01416      5.55811      3.36477        -0.000930     -0.002622     -0.000101
     -0.01244      5.59864     10.25993        -0.000424      0.003063     -0.000916
     -0.01648      5.53545     17.23462        -0.001866      0.003609     -0.000239
      3.68164      0.26091      1.65775        -0.003037     -0.002197     -0.002554
      3.67751      0.24822      8.54799         0.002147      0.001299      0.001267
      3.67214      0.22219     15.47882        -0.000916     -0.003488     -0.002137
      1.10923      8.03160      5.13491        -0.002175     -0.002486      0.001129
      1.20287      7.99304     12.05993        -0.002019     -0.000593      0.002172
      1.10704      8.01957     18.96547        -0.002312     -0.003768      0.001786
      7.50570      3.06328      1.68033        -0.003639     -0.004049     -0.000681
      7.50585      3.05035      8.59317         0.002171     -0.001929      0.002261
      7.47037      3.06328     15.53355         0.002798      0.001634      0.000892
     -2.70948      5.21800      5.10213        -0.005688     -0.001196      0.002298
     -2.76154      5.27052     12.00585         0.001901     -0.002812     -0.001094
     -2.72629      5.22277     18.94135        -0.001799     -0.001316     -0.001589
      3.16086      4.97622      1.67242         0.000012     -0.003893     -0.001949
      3.14081      4.93931      8.58804         0.001592     -0.001250     -0.001379
      3.15293      4.94525     15.49221        -0.001423      0.003159      0.000207
      1.61696      3.30157      5.12070         0.000217     -0.001501     -0.000373
      1.58544      3.17515     12.08662         0.007485      0.012271      0.007676
      1.62248      3.31073     18.95830        -0.001538     -0.003129     -0.001060
     -4.79099      8.23698      6.34846         0.000978      0.004648      0.000737
      0.13875      0.43067     13.02413        -0.004920     -0.007025      0.017882
      0.00056     -0.00799     20.14749        -0.002068     -0.003970     -0.001208
      0.00268     -0.00422      2.88297        -0.001531     -0.002653     -0.001532
      0.41054      1.11428     11.56254         0.004447      0.014412      0.022854
      4.76548      8.25417     16.70757         0.001247     -0.000819     -0.010465
      4.68439      8.08825      9.75760         0.018983      0.035816     -0.012988
 -----------------------------------------------------------------------------------
    total drift:                                0.004810     -0.013110     -0.007134


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74450836 eV

  energy  without entropy=     -941.74450836  energy(sigma->0) =     -941.74450836
 
 d Force = 0.4374873E-03[ 0.370E-03, 0.505E-03]  d Energy = 0.4373782E-03 0.109E-06
 d Force =-0.1988301E-01[-0.201E-01,-0.197E-01]  d Ewald  =-0.1988268E-01-0.337E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45457     -2.51253     -0.15476
     -2.51253    -49.73222     -1.26832
     -0.15476     -1.26832    -48.88336
  FORCES: max atom, RMS     0.042566    0.007949
  FORCE total and by dimension    0.091671    0.035816
  Stress total and by dimension   85.009487   49.732219
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.405E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.2936
 eigenvalue spectrum of G is  6.0363  0.5739  0.2704


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61479.09 KBytes
  max/ min on nodes  :       5767.74       4785.10

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.46: real time    8.50


----------------------------------------- Iteration  102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.58: real time    1.59
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.70

 eigenvalue-minimisations  :  4320
 total energy-change (2. order) :-0.2290079E-03  (-0.3648625E-02)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736107 magnetization 

 Broyden mixing:
  rms(total) = 0.41563E-02    rms(broyden)= 0.41332E-02
  rms(prec ) = 0.42303E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62313471
  -Hartree energ DENC   =    -17329.30648145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10201023
  PAW double counting   =    101791.92143841  -101788.13992822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76704268
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74473793 eV

  energy without entropy =     -941.74473793  energy(sigma->0) =     -941.74473793


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8651191E-04  (-0.9646246E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8735973 magnetization 

 Broyden mixing:
  rms(total) = 0.18385E-02    rms(broyden)= 0.18327E-02
  rms(prec ) = 0.19193E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9647
  0.9647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62313471
  -Hartree energ DENC   =    -17329.32060884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10306312
  PAW double counting   =    101792.12129858  -101788.33991247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75393059
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74482444 eV

  energy without entropy =     -941.74482444  energy(sigma->0) =     -941.74482444


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4765
 total energy-change (2. order) : 0.6659611E-05  (-0.2850930E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8735947 magnetization 

 Broyden mixing:
  rms(total) = 0.11355E-02    rms(broyden)= 0.11348E-02
  rms(prec ) = 0.11887E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6157
  1.0310  2.2004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62313471
  -Hartree energ DENC   =    -17329.32078032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10310443
  PAW double counting   =    101792.17148658  -101788.39024020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75365403
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74481778 eV

  energy without entropy =     -941.74481778  energy(sigma->0) =     -941.74481778


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) : 0.1193126E-05  (-0.1745073E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736165 magnetization 

 Broyden mixing:
  rms(total) = 0.37283E-03    rms(broyden)= 0.37235E-03
  rms(prec ) = 0.39404E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3808
  2.1917  0.9754  0.9754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62313471
  -Hartree energ DENC   =    -17329.31953307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10301377
  PAW double counting   =    101792.22609104  -101788.44495371
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75470037
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74481659 eV

  energy without entropy =     -941.74481659  energy(sigma->0) =     -941.74481659


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  102(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.50
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.86

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) : 0.4296453E-06  (-0.1081198E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8736165 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62313471
  -Hartree energ DENC   =    -17329.32141832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10313910
  PAW double counting   =    101792.23612694  -101788.45502682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75290283
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74481616 eV

  energy without entropy =     -941.74481616  energy(sigma->0) =     -941.74481616


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2378       2 -71.5259       3 -71.5972       4 -71.3390       5 -71.8478
       6 -71.2591       7 -71.2295       8 -71.4956       9 -71.6659      10 -71.3251
      11 -71.7867      12 -71.2494      13 -71.2337      14 -71.5264      15 -71.6292
      16 -71.3438      17 -71.8380      18 -71.2693      19 -71.2855      20 -71.8266
      21 -71.3453      22 -71.2085      23 -71.5967      24 -71.4686      25 -71.3087
      26 -71.8099      27 -71.3313      28 -71.2129      29 -71.6570      30 -71.5023
      31 -71.2874      32 -72.2842      33 -71.3626      34 -71.2046      35 -71.6030
      36 -71.4645      37 -71.4483      38 -71.7960      39 -71.7754      40 -71.5487
      41 -72.1101      42 -71.5335      43 -71.4403      44 -71.7508      45 -71.7920
      46 -71.5593      47 -72.0745      48 -71.5425      49 -71.4544      50 -71.7801
      51 -71.7497      52 -71.5316      53 -72.1462      54 -71.5378      55 -71.4307
      56 -71.7463      57 -71.7322      58 -71.5079      59 -72.1787      60 -71.5093
      61 -71.4243      62 -71.7476      63 -71.7449      64 -71.5139      65 -72.1328
      66 -71.5027      67 -71.4253      68 -71.7531      69 -71.7503      70 -71.5245
      71 -72.1655      72 -71.5149      73 -70.9015      74 -71.2844      75 -71.1976
      76 -70.9957      77 -73.8575      78 -70.9725      79 -44.2981      80 -44.7637
      81 -44.5251      82 -44.4135      83 -45.3015      84 -44.4131      85 -44.3076
      86 -44.5889      87 -44.6045      88 -44.4050      89 -44.9968      90 -44.3726
      91 -44.3056      92 -44.5998      93 -44.6239      94 -44.3933      95 -45.1419
      96 -44.3708      97 -44.8461      98 -45.0462      99 -44.6439     100 -44.6902
     101 -45.0364     102 -44.5740     103 -44.6628     104 -45.1116     105 -44.7813
     106 -44.5635     107 -44.9758     108 -44.7395     109 -86.2670     110 -86.5932
     111 -86.5723     112 -86.3532     113 -86.9246     114 -86.3475     115 -86.2653
     116 -86.6076     117 -86.5977     118 -86.3570     119 -86.8840     120 -86.3414
     121 -86.2618     122 -86.5950     123 -86.5935     124 -86.3650     125 -87.0251
     126 -86.3563     127 -35.7273     128 -37.7681     129 -35.6825     130 -35.6288
     131 -36.4517     132 -35.8850     133 -36.1008
 
 
 
 E-fermi :   2.3149     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2890      2.00000
      3     -36.2205      2.00000
      4     -36.1684      2.00000
      5     -36.1538      2.00000
      6     -36.1388      2.00000
      7     -36.1024      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8816      2.00000
     11     -35.8573      2.00000
     12     -35.8174      2.00000
     13     -35.7722      2.00000
     14     -35.7560      2.00000
     15     -35.7473      2.00000
     16     -35.7304      2.00000
     17     -35.7275      2.00000
     18     -35.7168      2.00000
     19     -35.6926      2.00000
     20     -35.6832      2.00000
     21     -35.6592      2.00000
     22     -35.5379      2.00000
     23     -35.5360      2.00000
     24     -35.5283      2.00000
     25     -35.5171      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4226      2.00000
     31     -18.8033      2.00000
     32     -18.6453      2.00000
     33     -18.6058      2.00000
     34     -18.4180      2.00000
     35     -18.3547      2.00000
     36     -18.3154      2.00000
     37     -18.3058      2.00000
     38     -18.2815      2.00000
     39     -18.2394      2.00000
     40     -18.2238      2.00000
     41     -18.0921      2.00000
     42     -18.0782      2.00000
     43     -18.0411      2.00000
     44     -18.0355      2.00000
     45     -18.0203      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8845      2.00000
     49     -17.8819      2.00000
     50     -17.7018      2.00000
     51     -17.6141      2.00000
     52     -17.5714      2.00000
     53     -17.5334      2.00000
     54     -17.5016      2.00000
     55     -17.4589      2.00000
     56     -17.4397      2.00000
     57     -17.4165      2.00000
     58     -17.3675      2.00000
     59     -17.3546      2.00000
     60     -17.3485      2.00000
     61     -17.3040      2.00000
     62     -17.2906      2.00000
     63     -17.2804      2.00000
     64     -17.2661      2.00000
     65     -17.2315      2.00000
     66     -17.1987      2.00000
     67     -17.1891      2.00000
     68     -17.1854      2.00000
     69     -17.1749      2.00000
     70     -17.1729      2.00000
     71     -17.1565      2.00000
     72     -17.1337      2.00000
     73     -17.1079      2.00000
     74     -17.0948      2.00000
     75     -17.0752      2.00000
     76     -17.0589      2.00000
     77     -17.0554      2.00000
     78     -17.0493      2.00000
     79     -17.0485      2.00000
     80     -17.0362      2.00000
     81     -17.0076      2.00000
     82     -17.0032      2.00000
     83     -16.9973      2.00000
     84     -16.9911      2.00000
     85     -16.9737      2.00000
     86     -16.9673      2.00000
     87     -16.9526      2.00000
     88     -16.9487      2.00000
     89     -16.9434      2.00000
     90     -16.9353      2.00000
     91     -16.9075      2.00000
     92     -16.9011      2.00000
     93     -16.8894      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8645      2.00000
     98     -16.8470      2.00000
     99     -16.8336      2.00000
    100     -16.8265      2.00000
    101     -16.8216      2.00000
    102     -16.8192      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7753      2.00000
    106     -16.7688      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7222      2.00000
    112     -16.7072      2.00000
    113     -16.6920      2.00000
    114     -16.6891      2.00000
    115     -16.6872      2.00000
    116     -16.6780      2.00000
    117     -16.6714      2.00000
    118     -16.6656      2.00000
    119     -16.6624      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6311      2.00000
    123     -16.5999      2.00000
    124     -16.5956      2.00000
    125     -16.5724      2.00000
    126     -16.5640      2.00000
    127     -16.5554      2.00000
    128     -16.5524      2.00000
    129     -16.5484      2.00000
    130     -16.5387      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4418      2.00000
    135     -16.4298      2.00000
    136     -16.4247      2.00000
    137     -16.3964      2.00000
    138     -16.3424      2.00000
    139     -16.3396      2.00000
    140     -15.8781      2.00000
    141     -15.7461      2.00000
    142     -15.7414      2.00000
    143     -15.7121      2.00000
    144     -15.5911      2.00000
    145     -15.5627      2.00000
    146     -15.5370      2.00000
    147     -15.4693      2.00000
    148     -15.4303      2.00000
    149     -15.4069      2.00000
    150     -15.3856      2.00000
    151     -15.3786      2.00000
    152     -15.3668      2.00000
    153     -15.3617      2.00000
    154     -15.3523      2.00000
    155     -15.3061      2.00000
    156     -15.2728      2.00000
    157     -15.2674      2.00000
    158     -15.2260      2.00000
    159     -15.2183      2.00000
    160     -15.2083      2.00000
    161     -15.2029      2.00000
    162     -15.1911      2.00000
    163     -15.1789      2.00000
    164     -15.1763      2.00000
    165     -15.1590      2.00000
    166     -15.1521      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1256      2.00000
    170     -15.0922      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0590      2.00000
    174     -15.0549      2.00000
    175     -15.0250      2.00000
    176     -14.9777      2.00000
    177     -14.9734      2.00000
    178     -14.9670      2.00000
    179     -14.9572      2.00000
    180     -14.9515      2.00000
    181     -14.9473      2.00000
    182     -14.9346      2.00000
    183     -14.9298      2.00000
    184     -14.9269      2.00000
    185     -14.8911      2.00000
    186     -14.8534      2.00000
    187     -14.8490      2.00000
    188     -14.8383      2.00000
    189     -14.8343      2.00000
    190     -14.8329      2.00000
    191     -14.8113      2.00000
    192     -14.7579      2.00000
    193     -14.7537      2.00000
    194     -14.7437      2.00000
    195     -14.7409      2.00000
    196     -14.5678      2.00000
    197     -14.5396      2.00000
    198     -14.4495      2.00000
    199      -6.5034      2.00000
    200      -5.5337      2.00000
    201      -5.2744      2.00000
    202      -5.2270      2.00000
    203      -5.1547      2.00000
    204      -5.1224      2.00000
    205      -4.9765      2.00000
    206      -4.9519      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9114      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7284      2.00000
    213      -4.6807      2.00000
    214      -4.6710      2.00000
    215      -4.6425      2.00000
    216      -4.5873      2.00000
    217      -4.5862      2.00000
    218      -3.5958      2.00000
    219      -3.3865      2.00000
    220      -3.3289      2.00000
    221      -3.2351      2.00000
    222      -3.1888      2.00000
    223      -3.0935      2.00000
    224      -3.0821      2.00000
    225      -3.0673      2.00000
    226      -3.0429      2.00000
    227      -3.0228      2.00000
    228      -3.0184      2.00000
    229      -2.9829      2.00000
    230      -2.9310      2.00000
    231      -2.9179      2.00000
    232      -2.8912      2.00000
    233      -2.8795      2.00000
    234      -2.8431      2.00000
    235      -2.8328      2.00000
    236      -2.8287      2.00000
    237      -2.8168      2.00000
    238      -2.8133      2.00000
    239      -2.7882      2.00000
    240      -2.7679      2.00000
    241      -2.7530      2.00000
    242      -2.7443      2.00000
    243      -2.7260      2.00000
    244      -2.7120      2.00000
    245      -2.6622      2.00000
    246      -2.6611      2.00000
    247      -2.6398      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6128      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5485      2.00000
    254      -2.5289      2.00000
    255      -2.5237      2.00000
    256      -2.5217      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.3611      2.00000
    262      -2.3540      2.00000
    263      -2.3491      2.00000
    264      -2.3415      2.00000
    265      -2.3321      2.00000
    266      -2.3187      2.00000
    267      -2.2942      2.00000
    268      -2.2918      2.00000
    269      -2.2914      2.00000
    270      -2.2123      2.00000
    271      -2.1938      2.00000
    272      -2.1896      2.00000
    273      -2.1657      2.00000
    274      -2.1640      2.00000
    275      -2.0865      2.00000
    276      -1.9363      2.00000
    277      -1.6291      2.00000
    278      -1.4619      2.00000
    279      -1.3567      2.00000
    280      -1.2837      2.00000
    281      -1.1396      2.00000
    282      -1.0628      2.00000
    283      -1.0426      2.00000
    284      -0.9989      2.00000
    285      -0.9457      2.00000
    286      -0.8988      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8404      2.00000
    290      -0.8249      2.00000
    291      -0.7973      2.00000
    292      -0.7486      2.00000
    293      -0.7268      2.00000
    294      -0.7127      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6326      2.00000
    298      -0.6199      2.00000
    299      -0.6062      2.00000
    300      -0.6000      2.00000
    301      -0.5794      2.00000
    302      -0.5747      2.00000
    303      -0.5380      2.00000
    304      -0.5229      2.00000
    305      -0.5174      2.00000
    306      -0.5143      2.00000
    307      -0.4558      2.00000
    308      -0.4433      2.00000
    309      -0.4286      2.00000
    310      -0.4182      2.00000
    311      -0.4069      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3851      2.00000
    315      -0.3773      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2925      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2502      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1780      2.00000
    327      -0.1691      2.00000
    328      -0.1279      2.00000
    329      -0.1165      2.00000
    330      -0.1117      2.00000
    331      -0.1052      2.00000
    332      -0.1012      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0142      2.00000
    337      -0.0023      2.00000
    338       0.0097      2.00000
    339       0.0933      2.00000
    340       0.1059      2.00000
    341       0.1106      2.00000
    342       0.1232      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1965      2.00000
    346       0.2011      2.00000
    347       0.2172      2.00000
    348       0.2237      2.00000
    349       0.2507      2.00000
    350       0.2573      2.00000
    351       0.2668      2.00000
    352       0.2907      2.00000
    353       0.3021      2.00000
    354       0.3171      2.00000
    355       0.3690      2.00000
    356       0.3757      2.00000
    357       0.3984      2.00000
    358       0.4025      2.00000
    359       0.4155      2.00000
    360       0.4301      2.00000
    361       0.4441      2.00000
    362       0.4469      2.00000
    363       0.5166      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6491      2.00000
    367       0.6502      2.00000
    368       0.7257      2.00000
    369       0.7772      2.00000
    370       0.8164      2.00000
    371       0.8481      2.00000
    372       0.8790      2.00000
    373       0.8893      2.00000
    374       0.9119      2.00000
    375       0.9493      2.00000
    376       0.9781      2.00000
    377       0.9886      2.00000
    378       1.0083      2.00000
    379       1.0330      2.00000
    380       1.0706      2.00000
    381       1.0982      2.00000
    382       1.1173      2.00000
    383       1.1349      2.00000
    384       1.1434      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2236      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2689      2.00000
    393       1.2761      2.00000
    394       1.2829      2.00000
    395       1.3276      2.00000
    396       1.3384      2.00000
    397       1.3803      2.00000
    398       1.3930      2.00000
    399       1.4226      2.00000
    400       1.4388      2.00000
    401       1.4454      2.00000
    402       1.4576      2.00000
    403       1.4642      2.00000
    404       1.4703      2.00000
    405       1.4801      2.00000
    406       1.4987      2.00000
    407       1.5045      2.00000
    408       1.5395      2.00000
    409       1.5533      2.00000
    410       1.5580      2.00000
    411       1.5776      2.00000
    412       1.5831      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6497      2.00000
    416       1.6513      2.00000
    417       1.6636      2.00000
    418       1.6885      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7510      2.00000
    422       1.7845      2.00000
    423       1.8068      2.00000
    424       1.8126      2.00000
    425       1.8342      2.00000
    426       1.8794      2.00000
    427       1.9105      2.00000
    428       1.9156      2.00000
    429       1.9243      2.00000
    430       1.9911      2.00000
    431       1.9925      2.00000
    432       2.0124      2.00000
    433       6.8224      0.00000
    434       7.6215      0.00000
    435       7.7385      0.00000
    436       8.0484      0.00000
    437       8.1423      0.00000
    438       8.1868      0.00000
    439       8.2203      0.00000
    440       8.4048      0.00000
    441       8.4578      0.00000
    442       8.5036      0.00000
    443       8.5295      0.00000
    444       8.5559      0.00000
    445       8.5676      0.00000
    446       8.5737      0.00000
    447       8.6094      0.00000
    448       8.6671      0.00000
    449       8.6795      0.00000
    450       8.7114      0.00000
    451       8.7125      0.00000
    452       8.7475      0.00000
    453       8.7662      0.00000
    454       8.7750      0.00000
    455       8.8407      0.00000
    456       8.8447      0.00000
    457       8.8561      0.00000
    458       8.8651      0.00000
    459       8.9029      0.00000
    460       8.9321      0.00000
    461       8.9388      0.00000
    462       8.9534      0.00000
    463       8.9583      0.00000
    464       8.9798      0.00000
    465       8.9844      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0723      0.00000
    469       9.1145      0.00000
    470       9.1241      0.00000
    471       9.1423      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2352      0.00000
    477       9.2663      0.00000
    478       9.2755      0.00000
    479       9.2885      0.00000
    480       9.3073      0.00000
    481       9.3146      0.00000
    482       9.3200      0.00000
    483       9.3336      0.00000
    484       9.3488      0.00000
    485       9.3671      0.00000
    486       9.3869      0.00000
    487       9.4017      0.00000
    488       9.4269      0.00000
    489       9.4444      0.00000
    490       9.4532      0.00000
    491       9.4638      0.00000
    492       9.4779      0.00000
    493       9.4928      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5241      0.00000
    497       9.5359      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5915      0.00000
    501       9.6009      0.00000
    502       9.6251      0.00000
    503       9.6286      0.00000
    504       9.6503      0.00000
    505       9.6629      0.00000
    506       9.6781      0.00000
    507       9.6806      0.00000
    508       9.6948      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7352      0.00000
    512       9.7488      0.00000
    513       9.7633      0.00000
    514       9.7815      0.00000
    515       9.8016      0.00000
    516       9.8085      0.00000
    517       9.8146      0.00000
    518       9.8378      0.00000
    519       9.8578      0.00000
    520       9.8623      0.00000
    521       9.8762      0.00000
    522       9.8896      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2890      2.00000
      3     -36.2205      2.00000
      4     -36.1684      2.00000
      5     -36.1538      2.00000
      6     -36.1388      2.00000
      7     -36.1024      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8816      2.00000
     11     -35.8573      2.00000
     12     -35.8174      2.00000
     13     -35.7722      2.00000
     14     -35.7560      2.00000
     15     -35.7473      2.00000
     16     -35.7304      2.00000
     17     -35.7275      2.00000
     18     -35.7168      2.00000
     19     -35.6926      2.00000
     20     -35.6832      2.00000
     21     -35.6592      2.00000
     22     -35.5379      2.00000
     23     -35.5360      2.00000
     24     -35.5283      2.00000
     25     -35.5171      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4226      2.00000
     31     -18.8266      2.00000
     32     -18.6933      2.00000
     33     -18.5553      2.00000
     34     -18.3722      2.00000
     35     -18.3669      2.00000
     36     -18.3261      2.00000
     37     -18.3163      2.00000
     38     -18.2518      2.00000
     39     -18.2411      2.00000
     40     -18.1951      2.00000
     41     -18.1112      2.00000
     42     -18.1038      2.00000
     43     -18.0470      2.00000
     44     -18.0330      2.00000
     45     -18.0093      2.00000
     46     -17.9929      2.00000
     47     -17.9800      2.00000
     48     -17.9105      2.00000
     49     -17.8519      2.00000
     50     -17.6754      2.00000
     51     -17.6458      2.00000
     52     -17.5402      2.00000
     53     -17.5265      2.00000
     54     -17.5076      2.00000
     55     -17.4785      2.00000
     56     -17.4535      2.00000
     57     -17.3910      2.00000
     58     -17.3749      2.00000
     59     -17.3395      2.00000
     60     -17.3299      2.00000
     61     -17.3173      2.00000
     62     -17.3064      2.00000
     63     -17.2877      2.00000
     64     -17.2334      2.00000
     65     -17.2156      2.00000
     66     -17.2069      2.00000
     67     -17.2019      2.00000
     68     -17.1877      2.00000
     69     -17.1790      2.00000
     70     -17.1653      2.00000
     71     -17.1558      2.00000
     72     -17.1454      2.00000
     73     -17.1222      2.00000
     74     -17.1118      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0631      2.00000
     78     -17.0410      2.00000
     79     -17.0371      2.00000
     80     -17.0225      2.00000
     81     -17.0176      2.00000
     82     -17.0094      2.00000
     83     -16.9964      2.00000
     84     -16.9898      2.00000
     85     -16.9805      2.00000
     86     -16.9654      2.00000
     87     -16.9621      2.00000
     88     -16.9554      2.00000
     89     -16.9437      2.00000
     90     -16.9277      2.00000
     91     -16.9192      2.00000
     92     -16.9142      2.00000
     93     -16.8980      2.00000
     94     -16.8934      2.00000
     95     -16.8828      2.00000
     96     -16.8605      2.00000
     97     -16.8542      2.00000
     98     -16.8471      2.00000
     99     -16.8409      2.00000
    100     -16.8229      2.00000
    101     -16.8188      2.00000
    102     -16.8076      2.00000
    103     -16.8065      2.00000
    104     -16.7915      2.00000
    105     -16.7826      2.00000
    106     -16.7724      2.00000
    107     -16.7596      2.00000
    108     -16.7575      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7292      2.00000
    112     -16.7117      2.00000
    113     -16.7063      2.00000
    114     -16.7023      2.00000
    115     -16.6908      2.00000
    116     -16.6894      2.00000
    117     -16.6725      2.00000
    118     -16.6687      2.00000
    119     -16.6483      2.00000
    120     -16.6322      2.00000
    121     -16.6247      2.00000
    122     -16.6194      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5715      2.00000
    127     -16.5666      2.00000
    128     -16.5532      2.00000
    129     -16.5467      2.00000
    130     -16.5366      2.00000
    131     -16.5282      2.00000
    132     -16.4803      2.00000
    133     -16.4653      2.00000
    134     -16.4344      2.00000
    135     -16.4261      2.00000
    136     -16.4019      2.00000
    137     -16.3945      2.00000
    138     -16.3624      2.00000
    139     -16.3347      2.00000
    140     -15.8664      2.00000
    141     -15.7670      2.00000
    142     -15.7495      2.00000
    143     -15.6695      2.00000
    144     -15.5795      2.00000
    145     -15.5513      2.00000
    146     -15.5235      2.00000
    147     -15.4958      2.00000
    148     -15.4565      2.00000
    149     -15.4052      2.00000
    150     -15.3883      2.00000
    151     -15.3768      2.00000
    152     -15.3668      2.00000
    153     -15.3590      2.00000
    154     -15.3410      2.00000
    155     -15.3009      2.00000
    156     -15.2884      2.00000
    157     -15.2769      2.00000
    158     -15.2448      2.00000
    159     -15.2144      2.00000
    160     -15.2067      2.00000
    161     -15.2010      2.00000
    162     -15.1956      2.00000
    163     -15.1892      2.00000
    164     -15.1796      2.00000
    165     -15.1725      2.00000
    166     -15.1666      2.00000
    167     -15.1487      2.00000
    168     -15.1382      2.00000
    169     -15.1082      2.00000
    170     -15.0941      2.00000
    171     -15.0765      2.00000
    172     -15.0679      2.00000
    173     -15.0487      2.00000
    174     -15.0397      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9950      2.00000
    178     -14.9854      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9344      2.00000
    182     -14.9214      2.00000
    183     -14.9105      2.00000
    184     -14.8946      2.00000
    185     -14.8812      2.00000
    186     -14.8669      2.00000
    187     -14.8555      2.00000
    188     -14.8455      2.00000
    189     -14.8253      2.00000
    190     -14.8201      2.00000
    191     -14.7907      2.00000
    192     -14.7665      2.00000
    193     -14.7539      2.00000
    194     -14.7353      2.00000
    195     -14.7220      2.00000
    196     -14.5556      2.00000
    197     -14.5298      2.00000
    198     -14.4526      2.00000
    199      -6.5113      2.00000
    200      -5.4256      2.00000
    201      -5.3372      2.00000
    202      -5.2474      2.00000
    203      -5.0852      2.00000
    204      -5.0776      2.00000
    205      -4.9949      2.00000
    206      -4.9771      2.00000
    207      -4.9517      2.00000
    208      -4.9302      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7446      2.00000
    213      -4.6976      2.00000
    214      -4.6770      2.00000
    215      -4.6642      2.00000
    216      -4.6012      2.00000
    217      -4.5332      2.00000
    218      -3.7225      2.00000
    219      -3.4758      2.00000
    220      -3.3790      2.00000
    221      -3.2583      2.00000
    222      -3.2068      2.00000
    223      -3.1524      2.00000
    224      -3.1339      2.00000
    225      -3.1081      2.00000
    226      -3.0920      2.00000
    227      -3.0596      2.00000
    228      -3.0142      2.00000
    229      -3.0013      2.00000
    230      -2.9586      2.00000
    231      -2.9579      2.00000
    232      -2.9460      2.00000
    233      -2.9352      2.00000
    234      -2.9013      2.00000
    235      -2.8541      2.00000
    236      -2.8345      2.00000
    237      -2.7936      2.00000
    238      -2.7720      2.00000
    239      -2.7684      2.00000
    240      -2.7376      2.00000
    241      -2.7282      2.00000
    242      -2.7206      2.00000
    243      -2.7052      2.00000
    244      -2.6970      2.00000
    245      -2.6901      2.00000
    246      -2.6693      2.00000
    247      -2.6453      2.00000
    248      -2.6330      2.00000
    249      -2.6211      2.00000
    250      -2.5907      2.00000
    251      -2.5829      2.00000
    252      -2.5792      2.00000
    253      -2.5652      2.00000
    254      -2.5313      2.00000
    255      -2.5111      2.00000
    256      -2.4878      2.00000
    257      -2.4800      2.00000
    258      -2.4428      2.00000
    259      -2.4159      2.00000
    260      -2.3916      2.00000
    261      -2.3870      2.00000
    262      -2.3725      2.00000
    263      -2.3426      2.00000
    264      -2.3330      2.00000
    265      -2.2911      2.00000
    266      -2.2819      2.00000
    267      -2.2520      2.00000
    268      -2.2169      2.00000
    269      -2.2004      2.00000
    270      -2.1878      2.00000
    271      -2.1747      2.00000
    272      -2.1473      2.00000
    273      -2.1196      2.00000
    274      -2.0804      2.00000
    275      -2.0221      2.00000
    276      -1.9384      2.00000
    277      -1.6218      2.00000
    278      -1.4952      2.00000
    279      -1.2229      2.00000
    280      -1.1467      2.00000
    281      -1.0901      2.00000
    282      -1.0396      2.00000
    283      -1.0055      2.00000
    284      -0.9908      2.00000
    285      -0.9599      2.00000
    286      -0.8688      2.00000
    287      -0.8515      2.00000
    288      -0.8397      2.00000
    289      -0.8086      2.00000
    290      -0.7829      2.00000
    291      -0.7707      2.00000
    292      -0.7425      2.00000
    293      -0.7333      2.00000
    294      -0.7198      2.00000
    295      -0.6922      2.00000
    296      -0.6826      2.00000
    297      -0.6749      2.00000
    298      -0.6387      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5861      2.00000
    302      -0.5581      2.00000
    303      -0.5512      2.00000
    304      -0.5456      2.00000
    305      -0.5311      2.00000
    306      -0.4901      2.00000
    307      -0.4631      2.00000
    308      -0.4590      2.00000
    309      -0.4455      2.00000
    310      -0.4259      2.00000
    311      -0.4048      2.00000
    312      -0.3796      2.00000
    313      -0.3685      2.00000
    314      -0.3642      2.00000
    315      -0.3450      2.00000
    316      -0.3341      2.00000
    317      -0.3061      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2827      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2241      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1805      2.00000
    328      -0.1649      2.00000
    329      -0.1570      2.00000
    330      -0.1340      2.00000
    331      -0.1183      2.00000
    332      -0.1180      2.00000
    333      -0.0853      2.00000
    334      -0.0743      2.00000
    335      -0.0521      2.00000
    336      -0.0244      2.00000
    337       0.0016      2.00000
    338       0.0102      2.00000
    339       0.0303      2.00000
    340       0.0424      2.00000
    341       0.0620      2.00000
    342       0.0765      2.00000
    343       0.0859      2.00000
    344       0.1212      2.00000
    345       0.1513      2.00000
    346       0.1754      2.00000
    347       0.2051      2.00000
    348       0.2141      2.00000
    349       0.2279      2.00000
    350       0.2344      2.00000
    351       0.2590      2.00000
    352       0.2793      2.00000
    353       0.3042      2.00000
    354       0.3311      2.00000
    355       0.3460      2.00000
    356       0.3790      2.00000
    357       0.4110      2.00000
    358       0.4223      2.00000
    359       0.4618      2.00000
    360       0.4755      2.00000
    361       0.4896      2.00000
    362       0.5317      2.00000
    363       0.5476      2.00000
    364       0.5585      2.00000
    365       0.6528      2.00000
    366       0.6723      2.00000
    367       0.6822      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7522      2.00000
    371       0.8300      2.00000
    372       0.8583      2.00000
    373       0.9075      2.00000
    374       0.9212      2.00000
    375       0.9739      2.00000
    376       1.0076      2.00000
    377       1.0141      2.00000
    378       1.0464      2.00000
    379       1.0545      2.00000
    380       1.0905      2.00000
    381       1.1054      2.00000
    382       1.1157      2.00000
    383       1.1589      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.1999      2.00000
    387       1.2204      2.00000
    388       1.2375      2.00000
    389       1.2526      2.00000
    390       1.2653      2.00000
    391       1.2729      2.00000
    392       1.2867      2.00000
    393       1.2895      2.00000
    394       1.3204      2.00000
    395       1.3375      2.00000
    396       1.3475      2.00000
    397       1.3681      2.00000
    398       1.3767      2.00000
    399       1.3994      2.00000
    400       1.4019      2.00000
    401       1.4155      2.00000
    402       1.4330      2.00000
    403       1.4439      2.00000
    404       1.4714      2.00000
    405       1.4722      2.00000
    406       1.4827      2.00000
    407       1.4987      2.00000
    408       1.5103      2.00000
    409       1.5141      2.00000
    410       1.5446      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6003      2.00000
    414       1.6127      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6522      2.00000
    419       1.6955      2.00000
    420       1.6987      2.00000
    421       1.7153      2.00000
    422       1.7462      2.00000
    423       1.7668      2.00000
    424       1.7867      2.00000
    425       1.8005      2.00000
    426       1.8228      2.00000
    427       1.8318      2.00000
    428       1.8780      2.00000
    429       1.9339      2.00000
    430       1.9682      2.00000
    431       1.9919      2.00000
    432       2.0465      2.00000
    433       7.2476      0.00000
    434       7.9433      0.00000
    435       8.0067      0.00000
    436       8.0740      0.00000
    437       8.0811      0.00000
    438       8.1598      0.00000
    439       8.2335      0.00000
    440       8.3525      0.00000
    441       8.4040      0.00000
    442       8.4402      0.00000
    443       8.4725      0.00000
    444       8.5157      0.00000
    445       8.5719      0.00000
    446       8.5958      0.00000
    447       8.6138      0.00000
    448       8.6283      0.00000
    449       8.6621      0.00000
    450       8.6711      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7692      0.00000
    454       8.7994      0.00000
    455       8.8187      0.00000
    456       8.8276      0.00000
    457       8.8636      0.00000
    458       8.8868      0.00000
    459       8.9082      0.00000
    460       8.9115      0.00000
    461       8.9507      0.00000
    462       8.9834      0.00000
    463       8.9979      0.00000
    464       9.0045      0.00000
    465       9.0306      0.00000
    466       9.0444      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1076      0.00000
    470       9.1236      0.00000
    471       9.1477      0.00000
    472       9.1633      0.00000
    473       9.1795      0.00000
    474       9.2039      0.00000
    475       9.2169      0.00000
    476       9.2291      0.00000
    477       9.2357      0.00000
    478       9.2574      0.00000
    479       9.2613      0.00000
    480       9.2712      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3303      0.00000
    484       9.3388      0.00000
    485       9.3641      0.00000
    486       9.3744      0.00000
    487       9.3966      0.00000
    488       9.4034      0.00000
    489       9.4137      0.00000
    490       9.4196      0.00000
    491       9.4377      0.00000
    492       9.4425      0.00000
    493       9.4640      0.00000
    494       9.4763      0.00000
    495       9.4999      0.00000
    496       9.5113      0.00000
    497       9.5280      0.00000
    498       9.5375      0.00000
    499       9.5515      0.00000
    500       9.5683      0.00000
    501       9.5761      0.00000
    502       9.6004      0.00000
    503       9.6068      0.00000
    504       9.6160      0.00000
    505       9.6238      0.00000
    506       9.6372      0.00000
    507       9.6432      0.00000
    508       9.6603      0.00000
    509       9.6772      0.00000
    510       9.6863      0.00000
    511       9.7044      0.00000
    512       9.7111      0.00000
    513       9.7124      0.00000
    514       9.7344      0.00000
    515       9.7677      0.00000
    516       9.7843      0.00000
    517       9.8066      0.00000
    518       9.8195      0.00000
    519       9.8404      0.00000
    520       9.8521      0.00000
    521       9.8551      0.00000
    522       9.8824      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2890      2.00000
      3     -36.2205      2.00000
      4     -36.1684      2.00000
      5     -36.1538      2.00000
      6     -36.1388      2.00000
      7     -36.1024      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8816      2.00000
     11     -35.8573      2.00000
     12     -35.8174      2.00000
     13     -35.7722      2.00000
     14     -35.7560      2.00000
     15     -35.7473      2.00000
     16     -35.7304      2.00000
     17     -35.7275      2.00000
     18     -35.7168      2.00000
     19     -35.6926      2.00000
     20     -35.6832      2.00000
     21     -35.6592      2.00000
     22     -35.5379      2.00000
     23     -35.5360      2.00000
     24     -35.5283      2.00000
     25     -35.5171      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4226      2.00000
     31     -18.8336      2.00000
     32     -18.6502      2.00000
     33     -18.5981      2.00000
     34     -18.3746      2.00000
     35     -18.3619      2.00000
     36     -18.3270      2.00000
     37     -18.3085      2.00000
     38     -18.2621      2.00000
     39     -18.2258      2.00000
     40     -18.2077      2.00000
     41     -18.1161      2.00000
     42     -18.1028      2.00000
     43     -18.0397      2.00000
     44     -18.0281      2.00000
     45     -18.0158      2.00000
     46     -17.9926      2.00000
     47     -17.9834      2.00000
     48     -17.9156      2.00000
     49     -17.8493      2.00000
     50     -17.6554      2.00000
     51     -17.6285      2.00000
     52     -17.5732      2.00000
     53     -17.5256      2.00000
     54     -17.4875      2.00000
     55     -17.4677      2.00000
     56     -17.4353      2.00000
     57     -17.4224      2.00000
     58     -17.3938      2.00000
     59     -17.3586      2.00000
     60     -17.3328      2.00000
     61     -17.3154      2.00000
     62     -17.3000      2.00000
     63     -17.2686      2.00000
     64     -17.2228      2.00000
     65     -17.2205      2.00000
     66     -17.2131      2.00000
     67     -17.2095      2.00000
     68     -17.1934      2.00000
     69     -17.1836      2.00000
     70     -17.1695      2.00000
     71     -17.1639      2.00000
     72     -17.1321      2.00000
     73     -17.1201      2.00000
     74     -17.1021      2.00000
     75     -17.0790      2.00000
     76     -17.0686      2.00000
     77     -17.0558      2.00000
     78     -17.0441      2.00000
     79     -17.0350      2.00000
     80     -17.0260      2.00000
     81     -17.0131      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9866      2.00000
     85     -16.9747      2.00000
     86     -16.9685      2.00000
     87     -16.9648      2.00000
     88     -16.9600      2.00000
     89     -16.9518      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8928      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8543      2.00000
     98     -16.8436      2.00000
     99     -16.8419      2.00000
    100     -16.8254      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7909      2.00000
    104     -16.7889      2.00000
    105     -16.7850      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7546      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7342      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6938      2.00000
    116     -16.6876      2.00000
    117     -16.6791      2.00000
    118     -16.6602      2.00000
    119     -16.6444      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6135      2.00000
    123     -16.5935      2.00000
    124     -16.5925      2.00000
    125     -16.5763      2.00000
    126     -16.5679      2.00000
    127     -16.5641      2.00000
    128     -16.5519      2.00000
    129     -16.5458      2.00000
    130     -16.5369      2.00000
    131     -16.5271      2.00000
    132     -16.4888      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4291      2.00000
    136     -16.3987      2.00000
    137     -16.3952      2.00000
    138     -16.3616      2.00000
    139     -16.3342      2.00000
    140     -15.8615      2.00000
    141     -15.7608      2.00000
    142     -15.7298      2.00000
    143     -15.6877      2.00000
    144     -15.5950      2.00000
    145     -15.5610      2.00000
    146     -15.5350      2.00000
    147     -15.4966      2.00000
    148     -15.4372      2.00000
    149     -15.4076      2.00000
    150     -15.3926      2.00000
    151     -15.3827      2.00000
    152     -15.3765      2.00000
    153     -15.3469      2.00000
    154     -15.3277      2.00000
    155     -15.3160      2.00000
    156     -15.2867      2.00000
    157     -15.2665      2.00000
    158     -15.2391      2.00000
    159     -15.2210      2.00000
    160     -15.2137      2.00000
    161     -15.1975      2.00000
    162     -15.1950      2.00000
    163     -15.1835      2.00000
    164     -15.1775      2.00000
    165     -15.1732      2.00000
    166     -15.1612      2.00000
    167     -15.1579      2.00000
    168     -15.1358      2.00000
    169     -15.1091      2.00000
    170     -15.0960      2.00000
    171     -15.0762      2.00000
    172     -15.0671      2.00000
    173     -15.0472      2.00000
    174     -15.0397      2.00000
    175     -15.0259      2.00000
    176     -15.0036      2.00000
    177     -14.9977      2.00000
    178     -14.9892      2.00000
    179     -14.9743      2.00000
    180     -14.9582      2.00000
    181     -14.9338      2.00000
    182     -14.9228      2.00000
    183     -14.9100      2.00000
    184     -14.8923      2.00000
    185     -14.8876      2.00000
    186     -14.8659      2.00000
    187     -14.8546      2.00000
    188     -14.8397      2.00000
    189     -14.8289      2.00000
    190     -14.8205      2.00000
    191     -14.7891      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7349      2.00000
    195     -14.7229      2.00000
    196     -14.5559      2.00000
    197     -14.5295      2.00000
    198     -14.4526      2.00000
    199      -6.5092      2.00000
    200      -5.4233      2.00000
    201      -5.3093      2.00000
    202      -5.2924      2.00000
    203      -5.0866      2.00000
    204      -5.0738      2.00000
    205      -4.9863      2.00000
    206      -4.9622      2.00000
    207      -4.9568      2.00000
    208      -4.9351      2.00000
    209      -4.8801      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7025      2.00000
    214      -4.6736      2.00000
    215      -4.6637      2.00000
    216      -4.6018      2.00000
    217      -4.5339      2.00000
    218      -3.6674      2.00000
    219      -3.4858      2.00000
    220      -3.4005      2.00000
    221      -3.2742      2.00000
    222      -3.2482      2.00000
    223      -3.1942      2.00000
    224      -3.1389      2.00000
    225      -3.0890      2.00000
    226      -3.0679      2.00000
    227      -3.0469      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9728      2.00000
    231      -2.9640      2.00000
    232      -2.9566      2.00000
    233      -2.9178      2.00000
    234      -2.9072      2.00000
    235      -2.8600      2.00000
    236      -2.8252      2.00000
    237      -2.7996      2.00000
    238      -2.7909      2.00000
    239      -2.7664      2.00000
    240      -2.7354      2.00000
    241      -2.7274      2.00000
    242      -2.7203      2.00000
    243      -2.7106      2.00000
    244      -2.6990      2.00000
    245      -2.6900      2.00000
    246      -2.6843      2.00000
    247      -2.6486      2.00000
    248      -2.6232      2.00000
    249      -2.6170      2.00000
    250      -2.5874      2.00000
    251      -2.5747      2.00000
    252      -2.5667      2.00000
    253      -2.5529      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4925      2.00000
    257      -2.4747      2.00000
    258      -2.4436      2.00000
    259      -2.4168      2.00000
    260      -2.3871      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3414      2.00000
    264      -2.3274      2.00000
    265      -2.3068      2.00000
    266      -2.2815      2.00000
    267      -2.2494      2.00000
    268      -2.2168      2.00000
    269      -2.1976      2.00000
    270      -2.1832      2.00000
    271      -2.1749      2.00000
    272      -2.1429      2.00000
    273      -2.1215      2.00000
    274      -2.0831      2.00000
    275      -2.0193      2.00000
    276      -1.9400      2.00000
    277      -1.6217      2.00000
    278      -1.4524      2.00000
    279      -1.2246      2.00000
    280      -1.1655      2.00000
    281      -1.0979      2.00000
    282      -1.0686      2.00000
    283      -0.9972      2.00000
    284      -0.9888      2.00000
    285      -0.9579      2.00000
    286      -0.8747      2.00000
    287      -0.8529      2.00000
    288      -0.8426      2.00000
    289      -0.8017      2.00000
    290      -0.7895      2.00000
    291      -0.7681      2.00000
    292      -0.7442      2.00000
    293      -0.7381      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6578      2.00000
    298      -0.6430      2.00000
    299      -0.6314      2.00000
    300      -0.6212      2.00000
    301      -0.5987      2.00000
    302      -0.5608      2.00000
    303      -0.5486      2.00000
    304      -0.5440      2.00000
    305      -0.5369      2.00000
    306      -0.4924      2.00000
    307      -0.4773      2.00000
    308      -0.4513      2.00000
    309      -0.4489      2.00000
    310      -0.4217      2.00000
    311      -0.3904      2.00000
    312      -0.3861      2.00000
    313      -0.3803      2.00000
    314      -0.3624      2.00000
    315      -0.3388      2.00000
    316      -0.3224      2.00000
    317      -0.3067      2.00000
    318      -0.3006      2.00000
    319      -0.2841      2.00000
    320      -0.2778      2.00000
    321      -0.2676      2.00000
    322      -0.2419      2.00000
    323      -0.2351      2.00000
    324      -0.2252      2.00000
    325      -0.2124      2.00000
    326      -0.2046      2.00000
    327      -0.1799      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1169      2.00000
    332      -0.1146      2.00000
    333      -0.0831      2.00000
    334      -0.0682      2.00000
    335      -0.0414      2.00000
    336      -0.0155      2.00000
    337      -0.0055      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0498      2.00000
    341       0.0647      2.00000
    342       0.0730      2.00000
    343       0.0776      2.00000
    344       0.1374      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2080      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3063      2.00000
    354       0.3355      2.00000
    355       0.3415      2.00000
    356       0.3849      2.00000
    357       0.4056      2.00000
    358       0.4309      2.00000
    359       0.4496      2.00000
    360       0.4807      2.00000
    361       0.4920      2.00000
    362       0.5189      2.00000
    363       0.5512      2.00000
    364       0.5607      2.00000
    365       0.6519      2.00000
    366       0.6814      2.00000
    367       0.6981      2.00000
    368       0.7097      2.00000
    369       0.7251      2.00000
    370       0.7509      2.00000
    371       0.8324      2.00000
    372       0.8599      2.00000
    373       0.9080      2.00000
    374       0.9495      2.00000
    375       0.9540      2.00000
    376       1.0014      2.00000
    377       1.0065      2.00000
    378       1.0401      2.00000
    379       1.0578      2.00000
    380       1.0912      2.00000
    381       1.1039      2.00000
    382       1.1283      2.00000
    383       1.1430      2.00000
    384       1.1508      2.00000
    385       1.1784      2.00000
    386       1.2148      2.00000
    387       1.2198      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2601      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3266      2.00000
    395       1.3345      2.00000
    396       1.3467      2.00000
    397       1.3743      2.00000
    398       1.3794      2.00000
    399       1.3875      2.00000
    400       1.4126      2.00000
    401       1.4173      2.00000
    402       1.4330      2.00000
    403       1.4444      2.00000
    404       1.4542      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4947      2.00000
    408       1.5078      2.00000
    409       1.5208      2.00000
    410       1.5349      2.00000
    411       1.5560      2.00000
    412       1.5807      2.00000
    413       1.5916      2.00000
    414       1.6097      2.00000
    415       1.6219      2.00000
    416       1.6273      2.00000
    417       1.6464      2.00000
    418       1.6650      2.00000
    419       1.6873      2.00000
    420       1.7057      2.00000
    421       1.7222      2.00000
    422       1.7475      2.00000
    423       1.7621      2.00000
    424       1.7878      2.00000
    425       1.8040      2.00000
    426       1.8223      2.00000
    427       1.8329      2.00000
    428       1.8774      2.00000
    429       1.9332      2.00000
    430       1.9686      2.00000
    431       1.9903      2.00000
    432       2.0455      2.00000
    433       7.2548      0.00000
    434       7.8713      0.00000
    435       8.0150      0.00000
    436       8.0971      0.00000
    437       8.1026      0.00000
    438       8.1412      0.00000
    439       8.2883      0.00000
    440       8.3783      0.00000
    441       8.3860      0.00000
    442       8.4405      0.00000
    443       8.4655      0.00000
    444       8.5052      0.00000
    445       8.5341      0.00000
    446       8.5803      0.00000
    447       8.6312      0.00000
    448       8.6462      0.00000
    449       8.6788      0.00000
    450       8.7105      0.00000
    451       8.7439      0.00000
    452       8.7476      0.00000
    453       8.7567      0.00000
    454       8.7798      0.00000
    455       8.8205      0.00000
    456       8.8414      0.00000
    457       8.8729      0.00000
    458       8.8910      0.00000
    459       8.9152      0.00000
    460       8.9224      0.00000
    461       8.9393      0.00000
    462       8.9466      0.00000
    463       8.9896      0.00000
    464       9.0086      0.00000
    465       9.0363      0.00000
    466       9.0372      0.00000
    467       9.0615      0.00000
    468       9.0831      0.00000
    469       9.1055      0.00000
    470       9.1238      0.00000
    471       9.1385      0.00000
    472       9.1455      0.00000
    473       9.1657      0.00000
    474       9.1800      0.00000
    475       9.1955      0.00000
    476       9.2185      0.00000
    477       9.2284      0.00000
    478       9.2500      0.00000
    479       9.2732      0.00000
    480       9.2880      0.00000
    481       9.2980      0.00000
    482       9.3065      0.00000
    483       9.3276      0.00000
    484       9.3425      0.00000
    485       9.3607      0.00000
    486       9.3644      0.00000
    487       9.3809      0.00000
    488       9.3835      0.00000
    489       9.4040      0.00000
    490       9.4219      0.00000
    491       9.4386      0.00000
    492       9.4465      0.00000
    493       9.4631      0.00000
    494       9.4950      0.00000
    495       9.5052      0.00000
    496       9.5204      0.00000
    497       9.5281      0.00000
    498       9.5547      0.00000
    499       9.5558      0.00000
    500       9.5617      0.00000
    501       9.5767      0.00000
    502       9.5912      0.00000
    503       9.5968      0.00000
    504       9.6127      0.00000
    505       9.6269      0.00000
    506       9.6338      0.00000
    507       9.6401      0.00000
    508       9.6523      0.00000
    509       9.6711      0.00000
    510       9.6925      0.00000
    511       9.6952      0.00000
    512       9.7171      0.00000
    513       9.7235      0.00000
    514       9.7419      0.00000
    515       9.7574      0.00000
    516       9.7725      0.00000
    517       9.8141      0.00000
    518       9.8264      0.00000
    519       9.8449      0.00000
    520       9.8591      0.00000
    521       9.8606      0.00000
    522       9.8849      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2890      2.00000
      3     -36.2205      2.00000
      4     -36.1684      2.00000
      5     -36.1538      2.00000
      6     -36.1388      2.00000
      7     -36.1024      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8816      2.00000
     11     -35.8573      2.00000
     12     -35.8174      2.00000
     13     -35.7722      2.00000
     14     -35.7560      2.00000
     15     -35.7473      2.00000
     16     -35.7304      2.00000
     17     -35.7275      2.00000
     18     -35.7168      2.00000
     19     -35.6926      2.00000
     20     -35.6832      2.00000
     21     -35.6592      2.00000
     22     -35.5379      2.00000
     23     -35.5360      2.00000
     24     -35.5283      2.00000
     25     -35.5171      2.00000
     26     -35.4986      2.00000
     27     -35.4964      2.00000
     28     -35.4326      2.00000
     29     -35.4300      2.00000
     30     -35.4226      2.00000
     31     -18.8108      2.00000
     32     -18.6550      2.00000
     33     -18.6134      2.00000
     34     -18.3794      2.00000
     35     -18.3705      2.00000
     36     -18.3345      2.00000
     37     -18.2939      2.00000
     38     -18.2695      2.00000
     39     -18.2380      2.00000
     40     -18.2055      2.00000
     41     -18.1134      2.00000
     42     -18.1005      2.00000
     43     -18.0396      2.00000
     44     -18.0371      2.00000
     45     -18.0174      2.00000
     46     -17.9971      2.00000
     47     -17.9776      2.00000
     48     -17.9081      2.00000
     49     -17.8508      2.00000
     50     -17.6721      2.00000
     51     -17.5783      2.00000
     52     -17.5544      2.00000
     53     -17.5282      2.00000
     54     -17.5199      2.00000
     55     -17.4828      2.00000
     56     -17.4124      2.00000
     57     -17.3973      2.00000
     58     -17.3761      2.00000
     59     -17.3516      2.00000
     60     -17.3349      2.00000
     61     -17.3192      2.00000
     62     -17.3141      2.00000
     63     -17.2883      2.00000
     64     -17.2380      2.00000
     65     -17.2147      2.00000
     66     -17.2136      2.00000
     67     -17.2068      2.00000
     68     -17.1909      2.00000
     69     -17.1756      2.00000
     70     -17.1746      2.00000
     71     -17.1615      2.00000
     72     -17.1376      2.00000
     73     -17.1263      2.00000
     74     -17.1118      2.00000
     75     -17.0856      2.00000
     76     -17.0735      2.00000
     77     -17.0633      2.00000
     78     -17.0414      2.00000
     79     -17.0348      2.00000
     80     -17.0212      2.00000
     81     -17.0140      2.00000
     82     -17.0090      2.00000
     83     -16.9979      2.00000
     84     -16.9826      2.00000
     85     -16.9714      2.00000
     86     -16.9649      2.00000
     87     -16.9541      2.00000
     88     -16.9535      2.00000
     89     -16.9468      2.00000
     90     -16.9294      2.00000
     91     -16.9236      2.00000
     92     -16.9157      2.00000
     93     -16.9021      2.00000
     94     -16.8946      2.00000
     95     -16.8845      2.00000
     96     -16.8649      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8350      2.00000
    100     -16.8280      2.00000
    101     -16.8213      2.00000
    102     -16.8036      2.00000
    103     -16.7922      2.00000
    104     -16.7857      2.00000
    105     -16.7785      2.00000
    106     -16.7749      2.00000
    107     -16.7681      2.00000
    108     -16.7632      2.00000
    109     -16.7419      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6973      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6700      2.00000
    119     -16.6487      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.6143      2.00000
    123     -16.5956      2.00000
    124     -16.5906      2.00000
    125     -16.5832      2.00000
    126     -16.5693      2.00000
    127     -16.5642      2.00000
    128     -16.5498      2.00000
    129     -16.5432      2.00000
    130     -16.5395      2.00000
    131     -16.5305      2.00000
    132     -16.4828      2.00000
    133     -16.4661      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3986      2.00000
    137     -16.3978      2.00000
    138     -16.3628      2.00000
    139     -16.3336      2.00000
    140     -15.8828      2.00000
    141     -15.7438      2.00000
    142     -15.7262      2.00000
    143     -15.6799      2.00000
    144     -15.5913      2.00000
    145     -15.5619      2.00000
    146     -15.5454      2.00000
    147     -15.4764      2.00000
    148     -15.4549      2.00000
    149     -15.4094      2.00000
    150     -15.4089      2.00000
    151     -15.3689      2.00000
    152     -15.3574      2.00000
    153     -15.3430      2.00000
    154     -15.3338      2.00000
    155     -15.3227      2.00000
    156     -15.2897      2.00000
    157     -15.2737      2.00000
    158     -15.2403      2.00000
    159     -15.2179      2.00000
    160     -15.2070      2.00000
    161     -15.2023      2.00000
    162     -15.1955      2.00000
    163     -15.1898      2.00000
    164     -15.1743      2.00000
    165     -15.1701      2.00000
    166     -15.1663      2.00000
    167     -15.1607      2.00000
    168     -15.1309      2.00000
    169     -15.1096      2.00000
    170     -15.0927      2.00000
    171     -15.0816      2.00000
    172     -15.0684      2.00000
    173     -15.0466      2.00000
    174     -15.0419      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9960      2.00000
    178     -14.9825      2.00000
    179     -14.9771      2.00000
    180     -14.9579      2.00000
    181     -14.9339      2.00000
    182     -14.9207      2.00000
    183     -14.9134      2.00000
    184     -14.8893      2.00000
    185     -14.8865      2.00000
    186     -14.8638      2.00000
    187     -14.8563      2.00000
    188     -14.8454      2.00000
    189     -14.8254      2.00000
    190     -14.8196      2.00000
    191     -14.7906      2.00000
    192     -14.7664      2.00000
    193     -14.7549      2.00000
    194     -14.7353      2.00000
    195     -14.7239      2.00000
    196     -14.5552      2.00000
    197     -14.5290      2.00000
    198     -14.4531      2.00000
    199      -6.5041      2.00000
    200      -5.4325      2.00000
    201      -5.3424      2.00000
    202      -5.2445      2.00000
    203      -5.0812      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9706      2.00000
    207      -4.9646      2.00000
    208      -4.9330      2.00000
    209      -4.8772      2.00000
    210      -4.7977      2.00000
    211      -4.7912      2.00000
    212      -4.7479      2.00000
    213      -4.7071      2.00000
    214      -4.6738      2.00000
    215      -4.6594      2.00000
    216      -4.5990      2.00000
    217      -4.5349      2.00000
    218      -3.6683      2.00000
    219      -3.4425      2.00000
    220      -3.3967      2.00000
    221      -3.2775      2.00000
    222      -3.2401      2.00000
    223      -3.1622      2.00000
    224      -3.1059      2.00000
    225      -3.1000      2.00000
    226      -3.0810      2.00000
    227      -3.0776      2.00000
    228      -3.0131      2.00000
    229      -2.9964      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9275      2.00000
    233      -2.9179      2.00000
    234      -2.9017      2.00000
    235      -2.8660      2.00000
    236      -2.8281      2.00000
    237      -2.8144      2.00000
    238      -2.7825      2.00000
    239      -2.7604      2.00000
    240      -2.7480      2.00000
    241      -2.7460      2.00000
    242      -2.7262      2.00000
    243      -2.7153      2.00000
    244      -2.7042      2.00000
    245      -2.6958      2.00000
    246      -2.6677      2.00000
    247      -2.6600      2.00000
    248      -2.6311      2.00000
    249      -2.6143      2.00000
    250      -2.5917      2.00000
    251      -2.5783      2.00000
    252      -2.5639      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5105      2.00000
    256      -2.4900      2.00000
    257      -2.4757      2.00000
    258      -2.4406      2.00000
    259      -2.4139      2.00000
    260      -2.3971      2.00000
    261      -2.3856      2.00000
    262      -2.3737      2.00000
    263      -2.3401      2.00000
    264      -2.3342      2.00000
    265      -2.2973      2.00000
    266      -2.2810      2.00000
    267      -2.2521      2.00000
    268      -2.2209      2.00000
    269      -2.2017      2.00000
    270      -2.1849      2.00000
    271      -2.1807      2.00000
    272      -2.1461      2.00000
    273      -2.1192      2.00000
    274      -2.0781      2.00000
    275      -2.0166      2.00000
    276      -1.9388      2.00000
    277      -1.6228      2.00000
    278      -1.5208      2.00000
    279      -1.2278      2.00000
    280      -1.1340      2.00000
    281      -1.0891      2.00000
    282      -1.0429      2.00000
    283      -0.9771      2.00000
    284      -0.9697      2.00000
    285      -0.9536      2.00000
    286      -0.9077      2.00000
    287      -0.8691      2.00000
    288      -0.8208      2.00000
    289      -0.8052      2.00000
    290      -0.7867      2.00000
    291      -0.7674      2.00000
    292      -0.7621      2.00000
    293      -0.7216      2.00000
    294      -0.7160      2.00000
    295      -0.6951      2.00000
    296      -0.6836      2.00000
    297      -0.6752      2.00000
    298      -0.6499      2.00000
    299      -0.6288      2.00000
    300      -0.6228      2.00000
    301      -0.6089      2.00000
    302      -0.5575      2.00000
    303      -0.5484      2.00000
    304      -0.5364      2.00000
    305      -0.5201      2.00000
    306      -0.4909      2.00000
    307      -0.4694      2.00000
    308      -0.4571      2.00000
    309      -0.4450      2.00000
    310      -0.4242      2.00000
    311      -0.3812      2.00000
    312      -0.3797      2.00000
    313      -0.3749      2.00000
    314      -0.3575      2.00000
    315      -0.3474      2.00000
    316      -0.3202      2.00000
    317      -0.3099      2.00000
    318      -0.2966      2.00000
    319      -0.2887      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2491      2.00000
    323      -0.2379      2.00000
    324      -0.2243      2.00000
    325      -0.2138      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1669      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1236      2.00000
    332      -0.1131      2.00000
    333      -0.0879      2.00000
    334      -0.0644      2.00000
    335      -0.0589      2.00000
    336      -0.0133      2.00000
    337       0.0062      2.00000
    338       0.0109      2.00000
    339       0.0272      2.00000
    340       0.0475      2.00000
    341       0.0756      2.00000
    342       0.0818      2.00000
    343       0.0871      2.00000
    344       0.1214      2.00000
    345       0.1591      2.00000
    346       0.1680      2.00000
    347       0.1991      2.00000
    348       0.2143      2.00000
    349       0.2223      2.00000
    350       0.2431      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3027      2.00000
    354       0.3362      2.00000
    355       0.3484      2.00000
    356       0.3844      2.00000
    357       0.4066      2.00000
    358       0.4244      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6509      2.00000
    366       0.6549      2.00000
    367       0.6801      2.00000
    368       0.7070      2.00000
    369       0.7233      2.00000
    370       0.8068      2.00000
    371       0.8279      2.00000
    372       0.8675      2.00000
    373       0.9085      2.00000
    374       0.9187      2.00000
    375       0.9556      2.00000
    376       0.9968      2.00000
    377       1.0217      2.00000
    378       1.0468      2.00000
    379       1.0503      2.00000
    380       1.0758      2.00000
    381       1.0878      2.00000
    382       1.1044      2.00000
    383       1.1460      2.00000
    384       1.1729      2.00000
    385       1.1962      2.00000
    386       1.2093      2.00000
    387       1.2252      2.00000
    388       1.2423      2.00000
    389       1.2488      2.00000
    390       1.2572      2.00000
    391       1.2731      2.00000
    392       1.2826      2.00000
    393       1.2935      2.00000
    394       1.3269      2.00000
    395       1.3404      2.00000
    396       1.3478      2.00000
    397       1.3737      2.00000
    398       1.3935      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4174      2.00000
    402       1.4314      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5095      2.00000
    408       1.5146      2.00000
    409       1.5228      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5743      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6161      2.00000
    416       1.6250      2.00000
    417       1.6462      2.00000
    418       1.6656      2.00000
    419       1.6926      2.00000
    420       1.7007      2.00000
    421       1.7142      2.00000
    422       1.7372      2.00000
    423       1.7667      2.00000
    424       1.7813      2.00000
    425       1.8055      2.00000
    426       1.8216      2.00000
    427       1.8391      2.00000
    428       1.8725      2.00000
    429       1.9343      2.00000
    430       1.9686      2.00000
    431       1.9919      2.00000
    432       2.0458      2.00000
    433       7.2097      0.00000
    434       7.9333      0.00000
    435       7.9906      0.00000
    436       8.0615      0.00000
    437       8.1154      0.00000
    438       8.1381      0.00000
    439       8.2735      0.00000
    440       8.3361      0.00000
    441       8.4025      0.00000
    442       8.4705      0.00000
    443       8.4902      0.00000
    444       8.5120      0.00000
    445       8.5644      0.00000
    446       8.6008      0.00000
    447       8.6092      0.00000
    448       8.6368      0.00000
    449       8.6660      0.00000
    450       8.6946      0.00000
    451       8.7136      0.00000
    452       8.7409      0.00000
    453       8.7694      0.00000
    454       8.7995      0.00000
    455       8.8267      0.00000
    456       8.8437      0.00000
    457       8.8555      0.00000
    458       8.8787      0.00000
    459       8.8988      0.00000
    460       8.9441      0.00000
    461       8.9581      0.00000
    462       8.9752      0.00000
    463       8.9954      0.00000
    464       9.0167      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0554      0.00000
    468       9.0962      0.00000
    469       9.1126      0.00000
    470       9.1417      0.00000
    471       9.1498      0.00000
    472       9.1635      0.00000
    473       9.1878      0.00000
    474       9.1979      0.00000
    475       9.2147      0.00000
    476       9.2248      0.00000
    477       9.2350      0.00000
    478       9.2407      0.00000
    479       9.2552      0.00000
    480       9.2643      0.00000
    481       9.2970      0.00000
    482       9.3078      0.00000
    483       9.3347      0.00000
    484       9.3444      0.00000
    485       9.3583      0.00000
    486       9.3677      0.00000
    487       9.3734      0.00000
    488       9.3892      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4315      0.00000
    492       9.4347      0.00000
    493       9.4655      0.00000
    494       9.4768      0.00000
    495       9.4942      0.00000
    496       9.5217      0.00000
    497       9.5392      0.00000
    498       9.5492      0.00000
    499       9.5685      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5984      0.00000
    503       9.6019      0.00000
    504       9.6152      0.00000
    505       9.6275      0.00000
    506       9.6482      0.00000
    507       9.6562      0.00000
    508       9.6639      0.00000
    509       9.6858      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7165      0.00000
    513       9.7230      0.00000
    514       9.7408      0.00000
    515       9.7622      0.00000
    516       9.7803      0.00000
    517       9.7986      0.00000
    518       9.8088      0.00000
    519       9.8260      0.00000
    520       9.8530      0.00000
    521       9.8612      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.109   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.109   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.18169-16756.68799-15822.22145     4.80271     1.15487   -50.77064
  Hartree  5566.05148  5664.07533  6099.19646     4.08509     3.97923   -25.15894
  E(xc)   -4054.10053 -4053.40847 -4049.04064     0.13939    -0.23900    -0.10253
  Local   -1895.42154 -2172.55441 -3467.58563    -5.28295   -10.60734    70.87480
  n-local -2183.68640 -2182.97123 -2200.12711     0.17235     1.03600    -0.84908
  augment  1164.24623  1163.48290  1164.42220    -0.28285     0.18018     0.47044
  Kinetic 15141.73655 15124.43473 15062.58602    -6.13032     3.21719     5.37786
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45241   -49.72567   -48.86665    -2.49657    -1.27887    -0.15808
  in kB     -47.38030   -48.62540   -47.78538    -2.44133    -1.25057    -0.15458
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.589E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.350E-03 -.144E-03 -.404E-03
   0.973E+02 0.557E+01 0.982E+02   -.117E+03 0.267E+01 -.125E+03   0.199E+02 -.824E+01 0.266E+02   0.461E-03 0.556E-03 -.142E-03
   0.107E+03 0.799E+01 0.912E+02   -.125E+03 0.223E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.348E-03 -.594E-04 0.297E-03
   -.888E+02 0.414E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.261E+02   -.111E-03 -.435E-04 -.489E-05
   -.113E+03 0.367E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.193E+02 0.888E+01 -.272E+02   0.175E-03 0.243E-03 0.376E-05
   -.902E+02 -.102E+01 -.993E+02   0.107E+03 -.956E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.256E-03 -.327E-03 0.313E-04
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.926E+00 0.199E+02 0.265E+02   -.117E-04 -.281E-03 -.473E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.331E+01 0.205E+02 0.272E+02   -.459E-03 -.804E-04 -.384E-03
   -.649E+02 0.898E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.593E+00 0.201E+02 0.250E+02   0.503E-03 0.169E-03 0.409E-03
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.105E+01 -.196E+02 -.266E+02   -.361E-03 -.237E-03 -.277E-03
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.326E+01 -.207E+02 -.275E+02   -.289E-03 -.287E-03 -.135E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.398E+00 -.197E+02 -.275E+02   -.185E-03 0.737E-05 -.238E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.975E+01 0.270E+02   0.360E-04 -.253E-03 -.508E-03
   -.361E+02 -.838E+02 0.993E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.931E+01 0.279E+02   0.146E-03 0.410E-03 -.143E-03
   -.435E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.819E+01 0.266E+02   -.202E-03 -.386E-03 -.446E-04
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.130E+03   0.171E+02 0.752E+01 -.271E+02   0.389E-04 -.224E-03 0.129E-03
   0.559E+02 0.713E+02 -.991E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.647E+01 -.289E+02   0.140E-02 0.208E-02 0.444E-05
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.850E+01 -.279E+02   -.213E-03 0.118E-04 0.903E-04
   -.912E+02 -.552E+01 0.101E+03   0.108E+03 -.373E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.679E-04 -.149E-03 -.292E-04
   -.996E+02 -.106E+01 0.987E+02   0.116E+03 -.846E+01 -.128E+03   -.162E+02 0.953E+01 0.288E+02   -.306E-03 0.548E-04 0.142E-03
   -.910E+02 -.124E+01 0.104E+03   0.108E+03 -.839E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.212E-03 -.259E-03 -.376E-03
   0.856E+02 0.111E+01 -.102E+03   -.102E+03 0.942E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.149E-03 -.384E-04 -.279E-04
   0.904E+02 0.214E+01 -.919E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.119E-03 0.117E-03 -.119E-03
   0.843E+02 0.656E+01 -.101E+03   -.100E+03 0.328E+01 0.129E+03   0.161E+02 -.984E+01 -.282E+02   0.318E-03 -.373E-03 -.428E-03
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.681E-01 -.199E+02 0.272E+02   -.372E-03 -.211E-03 0.266E-03
   0.573E+02 -.829E+02 0.995E+02   -.573E+02 0.102E+03 -.128E+03   0.366E-02 -.196E+02 0.283E+02   0.129E-03 -.238E-03 0.214E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.189E+00 -.196E+02 0.265E+02   0.228E-03 0.124E-03 -.383E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.144E+01 0.194E+02 -.272E+02   -.216E-03 -.283E-03 0.163E-03
   -.512E+02 0.811E+02 -.843E+02   0.483E+02 -.101E+03 0.110E+03   0.291E+01 0.196E+02 -.254E+02   0.177E-03 -.202E-03 -.579E-04
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.723E+00 0.200E+02 -.280E+02   -.949E-04 -.868E-04 0.106E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.399E-04 -.180E-03 -.254E-03
   0.524E+02 0.623E+02 0.109E+03   -.677E+02 -.717E+02 -.135E+03   0.152E+02 0.942E+01 0.261E+02   0.531E-03 0.427E-03 0.130E-02
   0.469E+02 0.816E+02 0.988E+02   -.643E+02 -.920E+02 -.125E+03   0.173E+02 0.104E+02 0.258E+02   -.280E-03 -.514E-03 -.261E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   0.766E-04 -.359E-04 -.954E-04
   -.496E+02 -.805E+02 -.104E+03   0.677E+02 0.895E+02 0.129E+03   -.181E+02 -.902E+01 -.255E+02   0.177E-03 -.220E-03 0.179E-03
   -.416E+02 -.849E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.458E-04 0.853E-03 -.265E-03
   -.643E+02 -.237E+02 -.192E+01   0.901E+02 0.429E+02 0.234E+01   -.258E+02 -.192E+02 -.424E+00   -.351E-05 0.335E-04 -.273E-03
   -.730E+02 -.269E+02 -.123E+02   0.989E+02 0.459E+02 0.138E+02   -.259E+02 -.190E+02 -.153E+01   0.313E-03 -.251E-03 -.219E-05
   -.625E+02 -.252E+02 -.766E+00   0.885E+02 0.443E+02 0.137E+01   -.260E+02 -.191E+02 -.601E+00   -.333E-03 -.256E-03 0.529E-03
   0.616E+02 0.240E+02 0.228E+01   -.874E+02 -.430E+02 -.285E+01   0.258E+02 0.190E+02 0.570E+00   0.299E-04 0.881E-04 0.103E-03
   0.743E+02 0.192E+02 0.902E-01   -.979E+02 -.410E+02 -.515E+00   0.236E+02 0.218E+02 0.422E+00   0.820E-03 -.345E-03 0.455E-05
   0.650E+02 0.229E+02 0.424E+01   -.908E+02 -.419E+02 -.438E+01   0.257E+02 0.191E+02 0.132E+00   -.373E-03 -.325E-03 -.344E-03
   0.524E+02 -.415E+02 -.172E+01   -.819E+02 0.542E+02 0.191E+01   0.295E+02 -.127E+02 -.189E+00   -.377E-03 -.265E-04 -.383E-03
   0.533E+02 -.371E+02 -.585E+01   -.828E+02 0.508E+02 0.566E+01   0.294E+02 -.137E+02 0.190E+00   -.328E-03 -.328E-03 0.197E-04
   0.506E+02 -.521E+02 0.150E+01   -.799E+02 0.650E+02 -.896E+00   0.293E+02 -.129E+02 -.606E+00   0.268E-03 0.109E-05 0.100E-03
   -.524E+02 0.459E+02 0.167E+01   0.818E+02 -.586E+02 -.196E+01   -.293E+02 0.127E+02 0.290E+00   0.135E-04 -.107E-03 0.628E-05
   -.589E+02 0.229E+02 0.590E+01   0.896E+02 -.345E+02 -.645E+01   -.307E+02 0.116E+02 0.545E+00   -.314E-03 0.662E-03 0.311E-03
   -.523E+02 0.422E+02 0.351E+01   0.818E+02 -.550E+02 -.354E+01   -.294E+02 0.128E+02 0.272E-01   0.310E-03 -.323E-03 -.438E-04
   0.115E+02 0.665E+02 0.448E+01   -.778E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.403E+00   -.180E-03 -.486E-03 -.340E-03
   0.119E+02 0.705E+02 0.379E+01   -.757E+01 -.102E+03 -.459E+01   -.438E+01 0.317E+02 0.805E+00   -.265E-03 0.425E-04 0.492E-05
   0.913E+01 0.709E+02 0.122E+02   -.541E+01 -.103E+03 -.129E+02   -.372E+01 0.320E+02 0.670E+00   -.437E-03 0.353E-03 0.826E-04
   -.952E+01 -.692E+02 -.712E+01   0.606E+01 0.101E+03 0.783E+01   0.346E+01 -.320E+02 -.714E+00   -.182E-03 -.312E-03 0.690E-04
   0.149E+02 -.558E+02 -.545E+01   -.224E+02 0.869E+02 0.567E+01   0.751E+01 -.312E+02 -.225E+00   0.598E-04 0.706E-04 0.956E-04
   -.111E+02 -.658E+02 -.333E+01   0.740E+01 0.976E+02 0.409E+01   0.374E+01 -.318E+02 -.757E+00   -.208E-03 0.227E-03 -.930E-04
   -.860E+02 0.133E+02 0.623E+01   0.114E+03 0.148E+01 -.733E+01   -.285E+02 -.148E+02 0.110E+01   -.144E-03 -.141E-03 -.326E-03
   -.842E+02 0.812E+01 0.172E+02   0.112E+03 0.730E+01 -.202E+02   -.282E+02 -.154E+02 0.306E+01   -.883E-05 -.533E-04 0.215E-03
   -.874E+02 0.177E+02 0.634E+01   0.116E+03 -.282E+01 -.707E+01   -.285E+02 -.149E+02 0.725E+00   -.368E-03 -.458E-03 -.964E-04
   0.864E+02 -.133E+02 -.438E+01   -.115E+03 -.137E+01 0.424E+01   0.286E+02 0.147E+02 0.134E+00   -.161E-03 -.157E-03 0.107E-03
   0.668E+02 0.104E+02 -.217E+02   -.931E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.237E+01   0.176E-03 0.853E-04 0.389E-03
   0.853E+02 -.122E+02 0.198E+01   -.114E+03 -.261E+01 -.196E+01   0.285E+02 0.148E+02 -.159E-01   -.473E-03 -.359E-03 -.980E-04
   0.318E+02 -.810E+02 0.525E+01   -.588E+02 0.983E+02 -.627E+01   0.270E+02 -.172E+02 0.102E+01   -.405E-03 0.420E-04 -.263E-03
   0.304E+02 -.792E+02 0.631E+01   -.576E+02 0.964E+02 -.872E+01   0.272E+02 -.172E+02 0.241E+01   -.180E-04 -.656E-04 0.211E-03
   0.322E+02 -.869E+02 0.488E+01   -.595E+02 0.104E+03 -.549E+01   0.273E+02 -.175E+02 0.605E+00   0.355E-03 -.120E-03 0.126E-03
   -.331E+02 0.821E+02 -.248E+01   0.602E+02 -.996E+02 0.207E+01   -.271E+02 0.175E+02 0.406E+00   -.439E-03 0.657E-04 0.154E-03
   -.559E+02 0.514E+02 -.179E+01   0.841E+02 -.649E+02 0.273E+01   -.282E+02 0.135E+02 -.931E+00   0.847E-04 0.215E-04 0.166E-03
   -.322E+02 0.799E+02 0.126E+01   0.592E+02 -.972E+02 -.122E+01   -.271E+02 0.172E+02 -.395E-01   0.145E-03 -.150E-03 -.272E-03
   0.548E+02 0.674E+02 -.298E+01   -.562E+02 -.994E+02 0.311E+01   0.140E+01 0.320E+02 -.136E+00   0.249E-05 -.406E-03 -.197E-03
   0.640E+02 0.689E+02 -.928E+01   -.663E+02 -.101E+03 0.945E+01   0.234E+01 0.321E+02 -.170E+00   0.121E-03 -.469E-03 -.286E-03
   0.531E+02 0.641E+02 -.102E+02   -.544E+02 -.961E+02 0.123E+02   0.127E+01 0.320E+02 -.203E+01   -.977E-04 0.192E-03 0.505E-03
   -.518E+02 -.672E+02 0.940E+01   0.531E+02 0.992E+02 -.115E+02   -.132E+01 -.320E+02 0.209E+01   0.747E-04 -.455E-04 0.403E-04
   -.410E+02 -.669E+02 0.246E+02   0.413E+02 0.990E+02 -.300E+02   -.281E+00 -.320E+02 0.540E+01   0.377E-03 -.263E-04 -.235E-03
   -.546E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.121E+02   -.143E+01 -.321E+02 0.128E+01   -.580E-04 0.906E-04 -.477E-03
   -.735E-01 0.213E+00 0.310E+02   0.248E+00 0.251E+00 -.640E+02   -.176E+00 -.466E+00 0.329E+02   -.571E-04 -.966E-04 -.158E-03
   -.339E+01 -.292E+01 0.198E+02   0.535E+01 0.757E+01 -.526E+02   -.195E+01 -.464E+01 0.328E+02   0.387E-03 0.508E-03 0.155E-02
   0.222E+01 0.270E+01 0.517E+02   -.204E+01 -.201E+01 -.845E+02   -.177E+00 -.692E+00 0.328E+02   0.147E-03 0.137E-03 -.112E-02
   -.551E+00 -.933E-02 0.279E+02   0.992E+00 0.900E+00 -.608E+02   -.442E+00 -.890E+00 0.329E+02   -.492E-04 0.504E-05 -.624E-03
   0.400E+02 0.906E+02 0.708E+00   -.506E+02 -.120E+03 -.225E+02   0.106E+02 0.293E+02 0.218E+02   0.317E-03 0.886E-03 0.145E-02
   0.415E+00 -.353E-01 0.354E+02   -.302E+00 0.601E+00 -.682E+02   -.114E+00 -.568E+00 0.329E+02   -.166E-04 -.932E-04 0.222E-03
   0.107E+03 0.464E+02 0.447E+01   -.105E+03 -.472E+02 -.436E+01   -.191E+01 0.811E+00 -.107E+00   0.187E-03 -.294E-04 -.441E-03
   0.100E+03 0.348E+02 -.262E+02   -.983E+02 -.357E+02 0.249E+02   -.188E+01 0.968E+00 0.130E+01   0.259E-03 0.661E-04 0.325E-04
   0.115E+03 0.544E+02 0.208E+02   -.113E+03 -.552E+02 -.199E+02   -.186E+01 0.724E+00 -.893E+00   -.233E-03 -.204E-03 0.151E-03
   -.108E+03 -.484E+02 -.497E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.754E+00 0.462E+00   0.263E-03 0.588E-05 0.140E-03
   -.120E+03 -.793E+02 -.103E+02   0.117E+03 0.781E+02 0.102E+02   0.308E+01 0.119E+01 0.906E-01   -.411E-03 -.447E-03 0.529E-03
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.468E+02 -.174E+02   0.200E+01 -.789E+00 -.561E+00   0.877E-04 0.428E-05 -.176E-03
   -.964E+02 0.691E+02 0.501E+01   0.961E+02 -.671E+02 -.497E+01   0.341E+00 -.208E+01 -.342E-01   0.201E-03 0.262E-04 -.496E-03
   -.954E+02 0.661E+02 -.160E+02   0.952E+02 -.643E+02 0.151E+02   0.235E+00 -.183E+01 0.937E+00   -.152E-03 0.337E-03 -.102E-04
   -.979E+02 0.785E+02 0.280E+02   0.978E+02 -.765E+02 -.272E+02   0.125E+00 -.205E+01 -.764E+00   0.330E-03 -.706E-04 0.211E-03
   0.917E+02 -.703E+02 -.201E+01   -.914E+02 0.682E+02 0.181E+01   -.298E+00 0.212E+01 0.198E+00   0.246E-04 0.902E-04 0.366E-04
   0.108E+03 -.371E+02 -.517E+01   -.106E+03 0.353E+02 0.538E+01   -.222E+01 0.182E+01 -.216E+00   -.180E-04 0.187E-03 0.498E-03
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.302E+00 0.213E+01 -.551E+00   0.172E-03 -.862E-04 -.116E-03
   -.117E+02 -.118E+03 0.622E+01   0.100E+02 0.117E+03 -.609E+01   0.163E+01 0.135E+01 -.129E+00   -.148E-05 0.298E-04 -.447E-03
   -.101E+02 -.117E+03 -.155E+02   0.861E+01 0.116E+03 0.149E+02   0.145E+01 0.143E+01 0.597E+00   0.583E-04 -.716E-04 0.767E-04
   -.723E+01 -.120E+03 0.357E+02   0.562E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   0.875E-04 0.358E-03 0.341E-03
   0.132E+02 0.112E+03 -.489E+01   -.115E+02 -.111E+03 0.449E+01   -.164E+01 -.129E+01 0.396E+00   -.377E-04 -.182E-03 0.457E-04
   -.541E+02 0.106E+03 -.803E+01   0.528E+02 -.104E+03 0.787E+01   0.124E+01 -.260E+01 0.160E+00   -.625E-04 0.285E-03 0.374E-03
   0.116E+02 0.117E+03 0.126E+02   -.992E+01 -.116E+03 -.122E+02   -.164E+01 -.129E+01 -.464E+00   0.947E-04 0.129E-03 -.305E-03
   0.643E+01 0.560E+01 -.708E+02   -.624E+01 -.550E+01 0.703E+02   -.192E+00 -.102E+00 0.518E+00   -.247E-04 0.699E-04 0.149E-03
   -.670E+01 -.160E+02 -.296E+02   0.642E+01 0.156E+02 0.306E+02   0.289E+00 0.427E+00 -.991E+00   0.107E-03 -.209E-03 0.245E-03
   0.280E+01 -.732E+00 -.449E+02   -.274E+01 0.706E+00 0.453E+02   -.585E-01 0.208E-01 -.427E+00   -.329E-04 0.251E-03 -.576E-03
   -.545E+00 0.967E+01 0.364E+02   0.660E+00 -.948E+01 -.372E+02   -.112E+00 -.198E+00 0.816E+00   -.832E-04 0.281E-04 0.143E-03
   0.106E+01 -.441E+01 0.651E+02   -.143E+01 0.456E+01 -.642E+02   0.375E+00 -.150E+00 -.887E+00   -.124E-03 0.417E-05 0.128E-03
   -.188E+01 -.361E+00 0.587E+02   0.185E+01 0.371E+00 -.586E+02   0.253E-01 -.117E-01 -.150E+00   -.987E-04 0.239E-03 -.519E-03
   0.383E+01 -.590E+00 -.600E+02   -.373E+01 0.561E+00 0.598E+02   -.101E+00 0.248E-01 0.171E+00   -.422E-04 0.272E-03 -.683E-04
   0.111E+02 -.151E+02 -.638E+02   -.113E+02 0.149E+02 0.630E+02   0.200E+00 0.192E+00 0.755E+00   -.402E-04 -.104E-03 0.313E-04
   0.430E+01 -.286E+01 -.377E+02   -.426E+01 0.284E+01 0.386E+02   -.371E-01 0.180E-01 -.834E+00   0.865E-04 0.104E-03 0.270E-03
   -.346E+01 0.396E+01 0.444E+02   0.344E+01 -.391E+01 -.448E+02   0.213E-01 -.534E-01 0.437E+00   0.342E-04 0.276E-03 -.221E-03
   -.285E+01 0.219E+02 0.306E+02   0.308E+01 -.218E+02 -.315E+02   -.230E+00 -.811E-01 0.939E+00   0.105E-03 -.271E-03 0.486E-03
   -.526E+01 -.282E+01 0.700E+02   0.510E+01 0.281E+01 -.694E+02   0.157E+00 0.125E-01 -.535E+00   -.214E-03 0.915E-04 -.497E-04
   0.102E+02 0.415E+02 0.222E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.749E+00 -.178E+00   -.226E-03 -.114E-03 -.310E-03
   0.127E+02 0.392E+02 0.454E+01   -.137E+02 -.386E+02 -.463E+01   0.974E+00 -.657E+00 0.931E-01   0.629E-04 0.219E-03 0.547E-04
   0.842E+01 0.456E+02 0.336E+01   -.938E+01 -.449E+02 -.285E+01   0.956E+00 -.754E+00 -.509E+00   -.196E-03 -.327E-03 -.554E-04
   -.750E+01 -.426E+02 -.105E+01   0.848E+01 0.418E+02 0.855E+00   -.982E+00 0.816E+00 0.194E+00   -.131E-03 -.862E-04 0.848E-04
   -.175E+02 -.295E+02 -.720E+01   0.193E+02 0.285E+02 0.703E+01   -.185E+01 0.102E+01 0.172E+00   -.308E-04 0.128E-04 0.234E-03
   -.101E+02 -.406E+02 0.301E+01   0.111E+02 0.398E+02 -.260E+01   -.103E+01 0.792E+00 -.408E+00   -.188E-03 -.281E-03 -.110E-03
   -.411E+02 -.129E+02 0.180E+01   0.409E+02 0.117E+02 -.169E+01   0.160E+00 0.125E+01 -.106E+00   -.263E-03 -.207E-03 -.212E-03
   -.431E+02 -.171E+02 0.168E+01   0.428E+02 0.158E+02 -.218E+01   0.283E+00 0.134E+01 0.500E+00   -.139E-04 -.173E-03 0.372E-04
   -.441E+02 -.125E+02 0.904E+00   0.439E+02 0.115E+02 -.273E+00   0.263E+00 0.103E+01 -.629E+00   0.271E-03 0.732E-04 0.196E-03
   0.399E+02 0.132E+02 -.418E+00   -.397E+02 -.120E+02 0.462E+00   -.206E+00 -.126E+01 -.442E-01   -.449E-03 -.126E-03 0.114E-03
   0.455E+02 -.380E+01 -.198E+01   -.456E+02 0.588E+01 0.209E+01   0.758E-01 -.209E+01 -.112E+00   0.173E-03 -.198E-03 0.909E-04
   0.410E+02 0.128E+02 0.279E+01   -.408E+02 -.115E+02 -.242E+01   -.187E+00 -.135E+01 -.369E+00   -.278E-04 -.546E-04 -.290E-03
   0.313E+02 -.285E+02 0.192E+00   -.302E+02 0.290E+02 -.212E-01   -.113E+01 -.527E+00 -.171E+00   0.418E-04 -.236E-03 -.303E-03
   0.324E+02 -.295E+02 -.648E+01   -.316E+02 0.298E+02 0.618E+01   -.817E+00 -.340E+00 0.303E+00   0.758E-04 -.221E-03 -.114E-03
   0.296E+02 -.360E+02 0.319E+01   -.285E+02 0.365E+02 -.249E+01   -.114E+01 -.506E+00 -.695E+00   -.169E-03 0.240E-03 0.482E-04
   -.301E+02 0.280E+02 0.140E+01   0.289E+02 -.285E+02 -.158E+01   0.120E+01 0.555E+00 0.181E+00   0.107E-03 -.191E-03 0.620E-06
   -.166E+02 0.150E+02 0.111E+02   0.165E+02 -.152E+02 -.891E+01   0.139E+00 0.201E+00 -.215E+01   0.323E-03 0.699E-03 0.445E-03
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.287E+02 -.311E+01   0.120E+01 0.435E+00 -.411E+00   -.106E-03 -.164E-03 -.195E-03
   0.801E+00 0.165E+01 -.746E+02   -.908E+00 -.184E+01 0.825E+02   0.108E+00 0.187E+00 -.786E+01   -.336E-05 -.591E-05 -.258E-04
   0.131E+01 -.157E+01 -.777E+02   -.979E+00 0.293E+01 0.857E+02   -.336E+00 -.137E+01 -.798E+01   0.341E-04 0.829E-04 0.182E-03
   0.138E+00 0.833E+00 -.750E+02   -.159E+00 -.956E+00 0.828E+02   0.189E-01 0.118E+00 -.785E+01   0.425E-05 -.155E-05 -.336E-04
   0.318E+00 0.878E+00 -.751E+02   -.362E+00 -.979E+00 0.830E+02   0.422E-01 0.982E-01 -.786E+01   0.166E-06 0.869E-06 -.178E-04
   -.781E+01 -.121E+02 0.248E+02   0.941E+01 0.162E+02 -.274E+02   -.159E+01 -.412E+01 0.270E+01   0.326E-04 0.383E-04 0.627E-04
   0.512E+00 0.170E+01 -.735E+02   -.556E+00 -.191E+01 0.813E+02   0.453E-01 0.213E+00 -.783E+01   0.957E-05 0.618E-05 -.811E-04
   0.366E+01 0.911E+01 -.751E+02   -.412E+01 -.102E+02 0.829E+02   0.479E+00 0.109E+01 -.782E+01   0.247E-04 0.201E-04 -.623E-04
 -----------------------------------------------------------------------------------------------
   -.641E+01 -.148E+02 -.141E+03   -.258E-12 -.172E-12 0.284E-13   0.642E+01 0.148E+02 0.141E+03   -.110E-02 -.176E-02 -.679E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83469      0.69933      0.43125        -0.004178     -0.003154     -0.000481
      2.74440      0.64108      7.37691         0.005629      0.005810     -0.002634
      2.83318      0.68114     14.24738        -0.003123      0.001348     -0.000748
      1.89571      7.52844      6.37929        -0.001282     -0.001172      0.000544
      2.09660      7.57794     13.25515         0.003469      0.002393     -0.001181
      1.90464      7.54952     20.20780         0.000709     -0.003216     -0.001060
      7.56728      2.12166      0.44626        -0.001200     -0.003041     -0.000009
      7.65523      2.09080      7.38914        -0.006178      0.001558     -0.003969
      7.49492      2.13259     14.28363         0.005962      0.000583      0.001026
     -2.69840      6.12325      6.36448        -0.004031     -0.000481      0.000312
     -2.89929      6.21724     13.22079        -0.004433     -0.001563     -0.001869
     -2.72944      6.13752     20.19244        -0.003735     -0.002640     -0.001808
      3.94629      5.44732      0.41545        -0.001514     -0.004625     -0.002346
      3.93421      5.37259      7.32452         0.000559      0.008224      0.001214
      3.91756      5.32604     14.18555        -0.002475     -0.007340     -0.004810
      0.83190      2.93035      6.41202        -0.001071     -0.002342     -0.002196
      0.81543      2.88439     13.39661         0.012146      0.024724      0.009525
      0.83532      2.90720     20.23160        -0.000367      0.003031      0.001273
      1.92139      7.60543      3.88246        -0.002360     -0.003231      0.000532
      1.94396      7.55121     10.77137        -0.003947      0.000859     -0.000487
      1.91037      7.58326     17.70557        -0.004383     -0.001800     -0.001734
      2.93047      0.72933      2.93317        -0.000839     -0.002082     -0.000004
      3.00686      0.71607      9.87318        -0.001702      0.001374     -0.001127
      2.91015      0.67652     16.74898         0.003053     -0.001224     -0.001601
     -2.72311      6.15357      3.86310        -0.003975     -0.001864      0.001117
     -2.75099      6.16621     10.74076         0.001901     -0.002109      0.000243
     -2.73582      6.14876     17.69000         0.001463     -0.000569     -0.002341
      7.45684      2.16246      2.94476        -0.003570     -0.002424      0.000578
      7.36433      2.16628      9.87005         0.003234     -0.003365     -0.002780
      7.44490      2.14954     16.78216        -0.002931     -0.001197     -0.000687
      0.82654      2.73400      3.91487        -0.000079      0.000900     -0.001299
      0.76332      2.43482     10.96008         0.001073      0.001603      0.011374
      0.81544      2.78878     17.73507        -0.001693     -0.008786      0.001579
      3.96371      5.43857      2.91719        -0.001299     -0.000574     -0.001208
      3.96615      5.38226      9.83333         0.000598     -0.000536      0.000723
      3.95369      5.48989     16.69621         0.001451      0.012610     -0.007077
     -0.83959      4.03532      1.70176        -0.003557     -0.003000      0.000834
     -0.82591      4.00552      8.69163         0.003064     -0.004308     -0.001481
     -0.87167      4.02718     15.53142         0.002657      0.001744      0.005093
      5.62847      4.25526      5.10122        -0.003291     -0.003236      0.000898
      5.68420      4.17689     11.98969         0.008588     -0.006848     -0.002210
      5.61539      4.25296     18.93087        -0.001034     -0.001438     -0.004335
      1.71536      5.53436      1.67882        -0.000396     -0.003220     -0.001065
      1.71437      5.53949      8.59720         0.000040     -0.004091      0.000261
      1.70726      5.50506     15.47658        -0.001211      0.003532     -0.000255
      3.06401      2.74492      5.14352         0.001099     -0.001664     -0.000514
      3.04383      2.65444     12.08400         0.002972      0.006031     -0.000579
      3.06499      2.74413     18.95353        -0.001332     -0.002658      0.000638
     -0.85519      7.00241      1.65513        -0.003198     -0.002126     -0.000384
     -0.82630      6.99569      8.55955        -0.005094      0.000316     -0.001138
     -0.87156      6.96159     15.44789        -0.003541     -0.003335     -0.004188
      5.66432      1.29342      5.17049        -0.002542     -0.001774     -0.001042
      5.66097      1.24228     12.06594        -0.000686      0.000447      0.000147
      5.64205      1.27797     18.97674        -0.001007     -0.003084      0.002396
      5.03496      1.04051      1.61501        -0.001831     -0.003112     -0.002391
      5.01300      1.05125      8.43804         0.003411     -0.002712      0.003844
      5.02605      1.00043     15.43763        -0.000993     -0.003328     -0.005691
     -0.24956      7.26137      5.12137        -0.000959     -0.002919      0.000553
     -0.12836      7.17420     12.13305        -0.000615      0.000926      0.004099
     -0.24677      7.23977     18.94890        -0.002399     -0.002192      0.003262
      6.15427      3.84558      1.62797        -0.002850     -0.002382     -0.000744
      6.16479      3.83749      8.47655         0.001101      0.002153      0.002993
      6.12367      3.85023     15.48665         0.001556     -0.001595     -0.000733
     -1.36216      4.42825      5.09802        -0.003096      0.000241      0.000973
     -1.36838      4.55056     12.07186         0.004916      0.001563      0.000721
     -1.37480      4.43866     18.93480        -0.000946     -0.002125     -0.000693
      3.16018      3.41346      1.67216        -0.001231     -0.003177      0.001138
      3.09642      3.37712      8.61415         0.005348      0.000566     -0.004946
      3.15538      3.38464     15.56067         0.001862      0.003483      0.009849
      1.61656      4.86165      5.03944         0.000071     -0.001494      0.000711
      1.57103      4.71521     11.85388         0.007117      0.006738     -0.010576
      1.62990      4.87103     18.89390        -0.000702     -0.002443     -0.006478
      0.00795      0.00847      1.90466        -0.001837     -0.001807     -0.001655
      4.74468      8.22566      8.79338         0.006923      0.011454     -0.001872
      4.77133      8.28048     15.72752         0.002535      0.001872     -0.010490
     -0.00130     -0.01101      5.37075        -0.001212      0.000514      0.000431
      9.64108      0.24132     12.06348        -0.000199      0.008405      0.019512
      0.00304      0.00719     19.16856        -0.001533     -0.001916     -0.000868
      1.20127      2.07709      1.67237        -0.001592     -0.002089     -0.000175
      1.14163      2.02539      8.53165         0.004196      0.007830     -0.000721
      1.20918      2.05531     15.58185         0.002082      0.003029      0.000190
      3.57350      6.19524      5.08711        -0.000154     -0.000613     -0.000578
      3.54021      6.05888     12.00413         0.003842      0.007556     -0.002868
      3.58567      6.20167     18.94684        -0.000832     -0.001863     -0.001878
      7.16684      0.00774      1.66152        -0.001906     -0.002891     -0.000021
      7.13247     -0.00856      8.51894         0.005179      0.000386      0.000933
      7.16800     -0.00334     15.53251         0.000857     -0.000801     -0.000750
      2.38450      0.00341      5.09163        -0.000405     -0.001524     -0.000213
      2.64730     -0.02395     12.03497        -0.001733      0.000039     -0.000762
      2.39718     -0.00150     18.96414        -0.002011     -0.001275     -0.000537
     -3.57717      6.20718      1.65022        -0.001274     -0.001992     -0.000653
     -3.58251      6.18462      8.49449        -0.001841      0.003418      0.002355
      5.96546      6.21181     15.50589         0.003037     -0.000745     -0.001784
     -1.19714      2.06141      5.10576        -0.000886      0.000139     -0.001496
      7.94730      2.29372     12.06379        -0.005739      0.000900     -0.001648
     -1.19459      2.07807     18.97916        -0.001182     -0.002188      0.000668
      0.02281      5.48516      6.82301        -0.001023     -0.001006     -0.000274
      0.04418      5.40619     13.81951         0.004531     -0.003360      0.000117
      0.01709      5.49956     20.69214        -0.000972     -0.005235      0.000107
      4.74434      2.82619      6.79057         0.003114     -0.005271      0.000309
      4.72955      2.77629     13.80621        -0.001733      0.003742      0.000627
      4.76617      2.78524     20.66943        -0.002240     -0.000438     -0.000577
      4.79622      2.73867      3.38457        -0.001763     -0.003537     -0.000435
      4.75500      2.70435     10.24894         0.000454      0.000390      0.000206
      4.79517      2.71415     17.26595         0.001966     -0.007426     -0.000026
     -0.01421      5.55802      3.36477        -0.001032     -0.002695      0.000027
     -0.01246      5.59875     10.25988        -0.000202      0.002906     -0.001091
     -0.01655      5.53557     17.23460        -0.001884      0.003611      0.000271
      3.68154      0.26082      1.65769        -0.001872     -0.005090     -0.000160
      3.67755      0.24825      8.54800         0.000089     -0.000340     -0.000318
      3.67209      0.22207     15.47870        -0.000931      0.003155     -0.002350
      1.10916      8.03150      5.13494        -0.000963     -0.004933     -0.000681
      1.20284      7.99304     12.05998        -0.000994      0.001480     -0.001525
      1.10698      8.01945     18.96551        -0.001322     -0.000770      0.002235
      7.50559      3.06316      1.68032        -0.000645     -0.001073      0.000541
      7.50588      3.05028      8.59316         0.001659     -0.000412     -0.001414
      7.47044      3.06331     15.53360        -0.003198     -0.004076      0.002552
     -2.70966      5.21795      5.10219        -0.000193      0.000713      0.000346
     -2.76146      5.27043     12.00582         0.002007     -0.001964     -0.002542
     -2.72634      5.22272     18.94128        -0.002269     -0.002847     -0.000693
      3.16084      4.97610      1.67238        -0.003567     -0.001755     -0.000392
      3.14086      4.93927      8.58800        -0.000252      0.001868     -0.000347
      3.15290      4.94534     15.49219         0.005094      0.001188      0.000454
      1.61698      3.30151      5.12065        -0.002362     -0.000025     -0.001475
      1.58569      3.17560     12.08682         0.008695      0.009800      0.000367
      1.62243      3.31063     18.95826         0.000283     -0.003036      0.000723
     -4.79096      8.23715      6.34843         0.001031      0.004758     -0.004286
      0.13855      0.43034     13.02480        -0.005116     -0.007867      0.012668
      0.00049     -0.00813     20.14747        -0.002075     -0.004009      0.001850
      0.00263     -0.00430      2.88293        -0.001527     -0.002688      0.000577
      0.41079      1.11503     11.56343         0.004405      0.014502      0.021905
      4.76551      8.25414     16.70721         0.001239     -0.000881     -0.008686
      4.68527      8.08994      9.75767         0.017074      0.031621      0.010721
 -----------------------------------------------------------------------------------
    total drift:                                0.004424     -0.013315     -0.006659


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74481616 eV

  energy  without entropy=     -941.74481616  energy(sigma->0) =     -941.74481616
 
 d Force = 0.3034147E-03[ 0.289E-03, 0.317E-03]  d Energy = 0.3078009E-03-0.439E-05
 d Force =-0.6350430E-01[-0.635E-01,-0.635E-01]  d Ewald  =-0.6350250E-01-0.180E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45241     -2.49657     -0.15808
     -2.49657    -49.72567     -1.27887
     -0.15808     -1.27887    -48.86665
  FORCES: max atom, RMS     0.037501    0.007437
  FORCE total and by dimension    0.085770    0.031621
  Stress total and by dimension   84.994206   49.725674
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.355E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5651
 eigenvalue spectrum of G is  0.5651  0.5651


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61479.05 KBytes
  max/ min on nodes  :       5768.33       4784.67

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.46: real time    8.50


----------------------------------------- Iteration  103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2149422E-03  (-0.5233821E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736622 magnetization 

 Broyden mixing:
  rms(total) = 0.50847E-02    rms(broyden)= 0.50558E-02
  rms(prec ) = 0.51695E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.58834260
  -Hartree energ DENC   =    -17329.34442776
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10349156
  PAW double counting   =    101792.24359142  -101788.46251413
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76523051
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74503153 eV

  energy without entropy =     -941.74503153  energy(sigma->0) =     -941.74503153


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1259516E-03  (-0.1406666E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736494 magnetization 

 Broyden mixing:
  rms(total) = 0.22033E-02    rms(broyden)= 0.21957E-02
  rms(prec ) = 0.23027E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9619
  0.9619

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.58834260
  -Hartree energ DENC   =    -17329.34987680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10394752
  PAW double counting   =    101792.58152861  -101788.80052344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76029125
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74515748 eV

  energy without entropy =     -941.74515748  energy(sigma->0) =     -941.74515748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4875
 total energy-change (2. order) : 0.9785726E-05  (-0.4121013E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736515 magnetization 

 Broyden mixing:
  rms(total) = 0.13659E-02    rms(broyden)= 0.13649E-02
  rms(prec ) = 0.14326E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6255
  1.0339  2.2172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.58834260
  -Hartree energ DENC   =    -17329.34977968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10398693
  PAW double counting   =    101792.64818332  -101788.86725848
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76033766
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74514770 eV

  energy without entropy =     -941.74514770  energy(sigma->0) =     -941.74514770


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3949
 total energy-change (2. order) : 0.1974331E-05  (-0.2611121E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736655 magnetization 

 Broyden mixing:
  rms(total) = 0.44839E-03    rms(broyden)= 0.44773E-03
  rms(prec ) = 0.47493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3641
  2.1520  0.9701  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.58834260
  -Hartree energ DENC   =    -17329.34925245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10399410
  PAW double counting   =    101792.76488132  -101788.98405408
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76077250
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74514572 eV

  energy without entropy =     -941.74514572  energy(sigma->0) =     -941.74514572


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  103(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.52
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2617
 total energy-change (2. order) : 0.6366026E-06  (-0.1525252E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736655 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.58834260
  -Hartree energ DENC   =    -17329.34981462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10403269
  PAW double counting   =    101792.77548267  -101788.99465170
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76025201
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74514509 eV

  energy without entropy =     -941.74514509  energy(sigma->0) =     -941.74514509


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2377       2 -71.5255       3 -71.5970       4 -71.3390       5 -71.8471
       6 -71.2597       7 -71.2296       8 -71.4951       9 -71.6657      10 -71.3253
      11 -71.7862      12 -71.2499      13 -71.2337      14 -71.5259      15 -71.6292
      16 -71.3442      17 -71.8372      18 -71.2699      19 -71.2859      20 -71.8268
      21 -71.3449      22 -71.2086      23 -71.5969      24 -71.4692      25 -71.3089
      26 -71.8107      27 -71.3309      28 -71.2131      29 -71.6577      30 -71.5032
      31 -71.2878      32 -72.2829      33 -71.3621      34 -71.2045      35 -71.6027
      36 -71.4651      37 -71.4492      38 -71.7966      39 -71.7734      40 -71.5477
      41 -72.1106      42 -71.5342      43 -71.4412      44 -71.7511      45 -71.7905
      46 -71.5583      47 -72.0754      48 -71.5431      49 -71.4553      50 -71.7806
      51 -71.7485      52 -71.5309      53 -72.1460      54 -71.5386      55 -71.4306
      56 -71.7461      57 -71.7329      58 -71.5084      59 -72.1787      60 -71.5094
      61 -71.4241      62 -71.7463      63 -71.7455      64 -71.5141      65 -72.1319
      66 -71.5025      67 -71.4253      68 -71.7536      69 -71.7506      70 -71.5249
      71 -72.1651      72 -71.5148      73 -70.9017      74 -71.2846      75 -71.1975
      76 -70.9956      77 -73.8564      78 -70.9727      79 -44.2983      80 -44.7635
      81 -44.5247      82 -44.4135      83 -45.3014      84 -44.4134      85 -44.3079
      86 -44.5892      87 -44.6044      88 -44.4050      89 -44.9972      90 -44.3729
      91 -44.3059      92 -44.5996      93 -44.6236      94 -44.3932      95 -45.1417
      96 -44.3710      97 -44.8466      98 -45.0447      99 -44.6445     100 -44.6896
     101 -45.0368     102 -44.5742     103 -44.6622     104 -45.1115     105 -44.7820
     106 -44.5643     107 -44.9759     108 -44.7385     109 -86.2672     110 -86.5932
     111 -86.5723     112 -86.3532     113 -86.9244     114 -86.3477     115 -86.2656
     116 -86.6075     117 -86.5976     118 -86.3569     119 -86.8839     120 -86.3415
     121 -86.2620     122 -86.5950     123 -86.5934     124 -86.3651     125 -87.0244
     126 -86.3564     127 -35.7287     128 -37.7709     129 -35.6819     130 -35.6283
     131 -36.4491     132 -35.8848     133 -36.0995
 
 
 
 E-fermi :   2.3148     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4163      2.00000
      2     -36.2888      2.00000
      3     -36.2205      2.00000
      4     -36.1670      2.00000
      5     -36.1541      2.00000
      6     -36.1392      2.00000
      7     -36.1025      2.00000
      8     -35.9540      2.00000
      9     -35.8974      2.00000
     10     -35.8814      2.00000
     11     -35.8564      2.00000
     12     -35.8168      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7304      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6928      2.00000
     20     -35.6840      2.00000
     21     -35.6588      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4989      2.00000
     27     -35.4966      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4229      2.00000
     31     -18.8030      2.00000
     32     -18.6453      2.00000
     33     -18.6057      2.00000
     34     -18.4183      2.00000
     35     -18.3546      2.00000
     36     -18.3154      2.00000
     37     -18.3057      2.00000
     38     -18.2815      2.00000
     39     -18.2393      2.00000
     40     -18.2238      2.00000
     41     -18.0922      2.00000
     42     -18.0783      2.00000
     43     -18.0411      2.00000
     44     -18.0356      2.00000
     45     -18.0204      2.00000
     46     -18.0131      2.00000
     47     -17.9645      2.00000
     48     -17.8845      2.00000
     49     -17.8820      2.00000
     50     -17.7018      2.00000
     51     -17.6140      2.00000
     52     -17.5713      2.00000
     53     -17.5333      2.00000
     54     -17.5013      2.00000
     55     -17.4587      2.00000
     56     -17.4394      2.00000
     57     -17.4164      2.00000
     58     -17.3672      2.00000
     59     -17.3544      2.00000
     60     -17.3485      2.00000
     61     -17.3038      2.00000
     62     -17.2906      2.00000
     63     -17.2804      2.00000
     64     -17.2659      2.00000
     65     -17.2314      2.00000
     66     -17.1986      2.00000
     67     -17.1890      2.00000
     68     -17.1852      2.00000
     69     -17.1748      2.00000
     70     -17.1728      2.00000
     71     -17.1564      2.00000
     72     -17.1337      2.00000
     73     -17.1078      2.00000
     74     -17.0949      2.00000
     75     -17.0752      2.00000
     76     -17.0589      2.00000
     77     -17.0555      2.00000
     78     -17.0493      2.00000
     79     -17.0486      2.00000
     80     -17.0362      2.00000
     81     -17.0075      2.00000
     82     -17.0031      2.00000
     83     -16.9972      2.00000
     84     -16.9912      2.00000
     85     -16.9737      2.00000
     86     -16.9671      2.00000
     87     -16.9525      2.00000
     88     -16.9487      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9074      2.00000
     92     -16.9011      2.00000
     93     -16.8893      2.00000
     94     -16.8852      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8644      2.00000
     98     -16.8468      2.00000
     99     -16.8337      2.00000
    100     -16.8264      2.00000
    101     -16.8216      2.00000
    102     -16.8192      2.00000
    103     -16.8175      2.00000
    104     -16.7884      2.00000
    105     -16.7755      2.00000
    106     -16.7690      2.00000
    107     -16.7633      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7221      2.00000
    112     -16.7072      2.00000
    113     -16.6922      2.00000
    114     -16.6892      2.00000
    115     -16.6872      2.00000
    116     -16.6780      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6538      2.00000
    121     -16.6368      2.00000
    122     -16.6312      2.00000
    123     -16.6000      2.00000
    124     -16.5957      2.00000
    125     -16.5725      2.00000
    126     -16.5640      2.00000
    127     -16.5556      2.00000
    128     -16.5526      2.00000
    129     -16.5486      2.00000
    130     -16.5389      2.00000
    131     -16.5372      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4419      2.00000
    135     -16.4299      2.00000
    136     -16.4248      2.00000
    137     -16.3967      2.00000
    138     -16.3426      2.00000
    139     -16.3399      2.00000
    140     -15.8772      2.00000
    141     -15.7472      2.00000
    142     -15.7413      2.00000
    143     -15.7125      2.00000
    144     -15.5910      2.00000
    145     -15.5624      2.00000
    146     -15.5366      2.00000
    147     -15.4691      2.00000
    148     -15.4304      2.00000
    149     -15.4066      2.00000
    150     -15.3858      2.00000
    151     -15.3777      2.00000
    152     -15.3671      2.00000
    153     -15.3609      2.00000
    154     -15.3518      2.00000
    155     -15.3061      2.00000
    156     -15.2727      2.00000
    157     -15.2673      2.00000
    158     -15.2257      2.00000
    159     -15.2181      2.00000
    160     -15.2085      2.00000
    161     -15.2032      2.00000
    162     -15.1914      2.00000
    163     -15.1793      2.00000
    164     -15.1765      2.00000
    165     -15.1589      2.00000
    166     -15.1522      2.00000
    167     -15.1453      2.00000
    168     -15.1314      2.00000
    169     -15.1258      2.00000
    170     -15.0921      2.00000
    171     -15.0832      2.00000
    172     -15.0690      2.00000
    173     -15.0592      2.00000
    174     -15.0554      2.00000
    175     -15.0252      2.00000
    176     -14.9780      2.00000
    177     -14.9735      2.00000
    178     -14.9673      2.00000
    179     -14.9572      2.00000
    180     -14.9515      2.00000
    181     -14.9471      2.00000
    182     -14.9348      2.00000
    183     -14.9301      2.00000
    184     -14.9272      2.00000
    185     -14.8912      2.00000
    186     -14.8537      2.00000
    187     -14.8492      2.00000
    188     -14.8381      2.00000
    189     -14.8343      2.00000
    190     -14.8328      2.00000
    191     -14.8112      2.00000
    192     -14.7579      2.00000
    193     -14.7538      2.00000
    194     -14.7436      2.00000
    195     -14.7409      2.00000
    196     -14.5682      2.00000
    197     -14.5395      2.00000
    198     -14.4495      2.00000
    199      -6.5043      2.00000
    200      -5.5335      2.00000
    201      -5.2740      2.00000
    202      -5.2267      2.00000
    203      -5.1545      2.00000
    204      -5.1224      2.00000
    205      -4.9764      2.00000
    206      -4.9519      2.00000
    207      -4.9393      2.00000
    208      -4.9248      2.00000
    209      -4.9114      2.00000
    210      -4.8145      2.00000
    211      -4.7356      2.00000
    212      -4.7285      2.00000
    213      -4.6807      2.00000
    214      -4.6711      2.00000
    215      -4.6427      2.00000
    216      -4.5875      2.00000
    217      -4.5864      2.00000
    218      -3.5947      2.00000
    219      -3.3862      2.00000
    220      -3.3288      2.00000
    221      -3.2347      2.00000
    222      -3.1887      2.00000
    223      -3.0933      2.00000
    224      -3.0821      2.00000
    225      -3.0672      2.00000
    226      -3.0428      2.00000
    227      -3.0228      2.00000
    228      -3.0182      2.00000
    229      -2.9828      2.00000
    230      -2.9309      2.00000
    231      -2.9179      2.00000
    232      -2.8911      2.00000
    233      -2.8793      2.00000
    234      -2.8430      2.00000
    235      -2.8328      2.00000
    236      -2.8287      2.00000
    237      -2.8168      2.00000
    238      -2.8133      2.00000
    239      -2.7883      2.00000
    240      -2.7678      2.00000
    241      -2.7529      2.00000
    242      -2.7444      2.00000
    243      -2.7260      2.00000
    244      -2.7119      2.00000
    245      -2.6622      2.00000
    246      -2.6611      2.00000
    247      -2.6398      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6128      2.00000
    251      -2.5997      2.00000
    252      -2.5578      2.00000
    253      -2.5484      2.00000
    254      -2.5288      2.00000
    255      -2.5237      2.00000
    256      -2.5217      2.00000
    257      -2.4714      2.00000
    258      -2.4596      2.00000
    259      -2.4409      2.00000
    260      -2.4364      2.00000
    261      -2.3611      2.00000
    262      -2.3541      2.00000
    263      -2.3492      2.00000
    264      -2.3415      2.00000
    265      -2.3322      2.00000
    266      -2.3188      2.00000
    267      -2.2942      2.00000
    268      -2.2919      2.00000
    269      -2.2915      2.00000
    270      -2.2124      2.00000
    271      -2.1940      2.00000
    272      -2.1899      2.00000
    273      -2.1659      2.00000
    274      -2.1641      2.00000
    275      -2.0866      2.00000
    276      -1.9364      2.00000
    277      -1.6292      2.00000
    278      -1.4615      2.00000
    279      -1.3566      2.00000
    280      -1.2836      2.00000
    281      -1.1397      2.00000
    282      -1.0626      2.00000
    283      -1.0427      2.00000
    284      -0.9988      2.00000
    285      -0.9456      2.00000
    286      -0.8985      2.00000
    287      -0.8943      2.00000
    288      -0.8645      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7973      2.00000
    292      -0.7485      2.00000
    293      -0.7266      2.00000
    294      -0.7126      2.00000
    295      -0.6994      2.00000
    296      -0.6761      2.00000
    297      -0.6325      2.00000
    298      -0.6200      2.00000
    299      -0.6061      2.00000
    300      -0.5999      2.00000
    301      -0.5794      2.00000
    302      -0.5745      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5143      2.00000
    307      -0.4556      2.00000
    308      -0.4432      2.00000
    309      -0.4286      2.00000
    310      -0.4183      2.00000
    311      -0.4069      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3851      2.00000
    315      -0.3774      2.00000
    316      -0.3552      2.00000
    317      -0.3076      2.00000
    318      -0.2927      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2503      2.00000
    322      -0.2454      2.00000
    323      -0.2378      2.00000
    324      -0.2338      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1693      2.00000
    328      -0.1279      2.00000
    329      -0.1164      2.00000
    330      -0.1117      2.00000
    331      -0.1052      2.00000
    332      -0.1010      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0143      2.00000
    337      -0.0023      2.00000
    338       0.0097      2.00000
    339       0.0935      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1415      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2010      2.00000
    347       0.2170      2.00000
    348       0.2236      2.00000
    349       0.2507      2.00000
    350       0.2573      2.00000
    351       0.2667      2.00000
    352       0.2906      2.00000
    353       0.3019      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3755      2.00000
    357       0.3984      2.00000
    358       0.4024      2.00000
    359       0.4153      2.00000
    360       0.4300      2.00000
    361       0.4441      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6501      2.00000
    368       0.7258      2.00000
    369       0.7771      2.00000
    370       0.8166      2.00000
    371       0.8482      2.00000
    372       0.8794      2.00000
    373       0.8894      2.00000
    374       0.9121      2.00000
    375       0.9497      2.00000
    376       0.9782      2.00000
    377       0.9887      2.00000
    378       1.0085      2.00000
    379       1.0332      2.00000
    380       1.0708      2.00000
    381       1.0983      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1433      2.00000
    385       1.1587      2.00000
    386       1.1632      2.00000
    387       1.2154      2.00000
    388       1.2235      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2689      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3278      2.00000
    396       1.3383      2.00000
    397       1.3803      2.00000
    398       1.3931      2.00000
    399       1.4227      2.00000
    400       1.4388      2.00000
    401       1.4454      2.00000
    402       1.4575      2.00000
    403       1.4641      2.00000
    404       1.4701      2.00000
    405       1.4799      2.00000
    406       1.4986      2.00000
    407       1.5044      2.00000
    408       1.5396      2.00000
    409       1.5533      2.00000
    410       1.5580      2.00000
    411       1.5775      2.00000
    412       1.5830      2.00000
    413       1.6008      2.00000
    414       1.6098      2.00000
    415       1.6495      2.00000
    416       1.6512      2.00000
    417       1.6635      2.00000
    418       1.6885      2.00000
    419       1.7151      2.00000
    420       1.7444      2.00000
    421       1.7508      2.00000
    422       1.7844      2.00000
    423       1.8067      2.00000
    424       1.8124      2.00000
    425       1.8341      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9154      2.00000
    429       1.9241      2.00000
    430       1.9910      2.00000
    431       1.9924      2.00000
    432       2.0123      2.00000
    433       6.8231      0.00000
    434       7.6218      0.00000
    435       7.7383      0.00000
    436       8.0488      0.00000
    437       8.1427      0.00000
    438       8.1874      0.00000
    439       8.2205      0.00000
    440       8.4046      0.00000
    441       8.4577      0.00000
    442       8.5037      0.00000
    443       8.5297      0.00000
    444       8.5561      0.00000
    445       8.5677      0.00000
    446       8.5739      0.00000
    447       8.6094      0.00000
    448       8.6671      0.00000
    449       8.6796      0.00000
    450       8.7112      0.00000
    451       8.7126      0.00000
    452       8.7474      0.00000
    453       8.7661      0.00000
    454       8.7748      0.00000
    455       8.8407      0.00000
    456       8.8447      0.00000
    457       8.8561      0.00000
    458       8.8651      0.00000
    459       8.9029      0.00000
    460       8.9321      0.00000
    461       8.9386      0.00000
    462       8.9532      0.00000
    463       8.9584      0.00000
    464       8.9798      0.00000
    465       8.9844      0.00000
    466       8.9988      0.00000
    467       9.0421      0.00000
    468       9.0724      0.00000
    469       9.1147      0.00000
    470       9.1241      0.00000
    471       9.1424      0.00000
    472       9.1714      0.00000
    473       9.1818      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2352      0.00000
    477       9.2664      0.00000
    478       9.2755      0.00000
    479       9.2886      0.00000
    480       9.3074      0.00000
    481       9.3145      0.00000
    482       9.3200      0.00000
    483       9.3335      0.00000
    484       9.3489      0.00000
    485       9.3670      0.00000
    486       9.3869      0.00000
    487       9.4017      0.00000
    488       9.4269      0.00000
    489       9.4444      0.00000
    490       9.4532      0.00000
    491       9.4638      0.00000
    492       9.4779      0.00000
    493       9.4928      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5240      0.00000
    497       9.5359      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5915      0.00000
    501       9.6008      0.00000
    502       9.6253      0.00000
    503       9.6285      0.00000
    504       9.6504      0.00000
    505       9.6629      0.00000
    506       9.6781      0.00000
    507       9.6807      0.00000
    508       9.6949      0.00000
    509       9.7095      0.00000
    510       9.7279      0.00000
    511       9.7352      0.00000
    512       9.7488      0.00000
    513       9.7633      0.00000
    514       9.7815      0.00000
    515       9.8015      0.00000
    516       9.8083      0.00000
    517       9.8147      0.00000
    518       9.8378      0.00000
    519       9.8577      0.00000
    520       9.8622      0.00000
    521       9.8763      0.00000
    522       9.8894      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4163      2.00000
      2     -36.2888      2.00000
      3     -36.2205      2.00000
      4     -36.1670      2.00000
      5     -36.1541      2.00000
      6     -36.1392      2.00000
      7     -36.1025      2.00000
      8     -35.9540      2.00000
      9     -35.8974      2.00000
     10     -35.8814      2.00000
     11     -35.8564      2.00000
     12     -35.8168      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7304      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6928      2.00000
     20     -35.6840      2.00000
     21     -35.6588      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4989      2.00000
     27     -35.4966      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4229      2.00000
     31     -18.8263      2.00000
     32     -18.6932      2.00000
     33     -18.5552      2.00000
     34     -18.3722      2.00000
     35     -18.3670      2.00000
     36     -18.3262      2.00000
     37     -18.3162      2.00000
     38     -18.2518      2.00000
     39     -18.2409      2.00000
     40     -18.1952      2.00000
     41     -18.1114      2.00000
     42     -18.1038      2.00000
     43     -18.0470      2.00000
     44     -18.0330      2.00000
     45     -18.0093      2.00000
     46     -17.9929      2.00000
     47     -17.9801      2.00000
     48     -17.9107      2.00000
     49     -17.8520      2.00000
     50     -17.6753      2.00000
     51     -17.6456      2.00000
     52     -17.5401      2.00000
     53     -17.5264      2.00000
     54     -17.5074      2.00000
     55     -17.4783      2.00000
     56     -17.4536      2.00000
     57     -17.3910      2.00000
     58     -17.3745      2.00000
     59     -17.3391      2.00000
     60     -17.3298      2.00000
     61     -17.3171      2.00000
     62     -17.3064      2.00000
     63     -17.2875      2.00000
     64     -17.2332      2.00000
     65     -17.2156      2.00000
     66     -17.2070      2.00000
     67     -17.2020      2.00000
     68     -17.1877      2.00000
     69     -17.1789      2.00000
     70     -17.1653      2.00000
     71     -17.1557      2.00000
     72     -17.1455      2.00000
     73     -17.1222      2.00000
     74     -17.1118      2.00000
     75     -17.0812      2.00000
     76     -17.0695      2.00000
     77     -17.0632      2.00000
     78     -17.0411      2.00000
     79     -17.0372      2.00000
     80     -17.0225      2.00000
     81     -17.0177      2.00000
     82     -17.0094      2.00000
     83     -16.9964      2.00000
     84     -16.9898      2.00000
     85     -16.9804      2.00000
     86     -16.9654      2.00000
     87     -16.9620      2.00000
     88     -16.9553      2.00000
     89     -16.9436      2.00000
     90     -16.9277      2.00000
     91     -16.9192      2.00000
     92     -16.9141      2.00000
     93     -16.8980      2.00000
     94     -16.8934      2.00000
     95     -16.8828      2.00000
     96     -16.8604      2.00000
     97     -16.8542      2.00000
     98     -16.8471      2.00000
     99     -16.8409      2.00000
    100     -16.8228      2.00000
    101     -16.8187      2.00000
    102     -16.8077      2.00000
    103     -16.8064      2.00000
    104     -16.7916      2.00000
    105     -16.7826      2.00000
    106     -16.7725      2.00000
    107     -16.7598      2.00000
    108     -16.7574      2.00000
    109     -16.7457      2.00000
    110     -16.7416      2.00000
    111     -16.7293      2.00000
    112     -16.7117      2.00000
    113     -16.7063      2.00000
    114     -16.7024      2.00000
    115     -16.6907      2.00000
    116     -16.6894      2.00000
    117     -16.6725      2.00000
    118     -16.6688      2.00000
    119     -16.6484      2.00000
    120     -16.6323      2.00000
    121     -16.6247      2.00000
    122     -16.6196      2.00000
    123     -16.5983      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5534      2.00000
    129     -16.5469      2.00000
    130     -16.5367      2.00000
    131     -16.5284      2.00000
    132     -16.4804      2.00000
    133     -16.4655      2.00000
    134     -16.4344      2.00000
    135     -16.4262      2.00000
    136     -16.4020      2.00000
    137     -16.3947      2.00000
    138     -16.3627      2.00000
    139     -16.3350      2.00000
    140     -15.8655      2.00000
    141     -15.7669      2.00000
    142     -15.7503      2.00000
    143     -15.6701      2.00000
    144     -15.5796      2.00000
    145     -15.5508      2.00000
    146     -15.5231      2.00000
    147     -15.4955      2.00000
    148     -15.4564      2.00000
    149     -15.4051      2.00000
    150     -15.3879      2.00000
    151     -15.3766      2.00000
    152     -15.3668      2.00000
    153     -15.3583      2.00000
    154     -15.3407      2.00000
    155     -15.3008      2.00000
    156     -15.2883      2.00000
    157     -15.2770      2.00000
    158     -15.2445      2.00000
    159     -15.2147      2.00000
    160     -15.2070      2.00000
    161     -15.2010      2.00000
    162     -15.1953      2.00000
    163     -15.1890      2.00000
    164     -15.1799      2.00000
    165     -15.1726      2.00000
    166     -15.1664      2.00000
    167     -15.1491      2.00000
    168     -15.1383      2.00000
    169     -15.1082      2.00000
    170     -15.0943      2.00000
    171     -15.0769      2.00000
    172     -15.0681      2.00000
    173     -15.0488      2.00000
    174     -15.0399      2.00000
    175     -15.0309      2.00000
    176     -15.0076      2.00000
    177     -14.9953      2.00000
    178     -14.9855      2.00000
    179     -14.9769      2.00000
    180     -14.9546      2.00000
    181     -14.9345      2.00000
    182     -14.9213      2.00000
    183     -14.9106      2.00000
    184     -14.8947      2.00000
    185     -14.8814      2.00000
    186     -14.8670      2.00000
    187     -14.8557      2.00000
    188     -14.8457      2.00000
    189     -14.8254      2.00000
    190     -14.8200      2.00000
    191     -14.7906      2.00000
    192     -14.7665      2.00000
    193     -14.7539      2.00000
    194     -14.7353      2.00000
    195     -14.7220      2.00000
    196     -14.5561      2.00000
    197     -14.5297      2.00000
    198     -14.4525      2.00000
    199      -6.5122      2.00000
    200      -5.4253      2.00000
    201      -5.3369      2.00000
    202      -5.2472      2.00000
    203      -5.0852      2.00000
    204      -5.0774      2.00000
    205      -4.9948      2.00000
    206      -4.9769      2.00000
    207      -4.9517      2.00000
    208      -4.9302      2.00000
    209      -4.8825      2.00000
    210      -4.8023      2.00000
    211      -4.7880      2.00000
    212      -4.7447      2.00000
    213      -4.6977      2.00000
    214      -4.6772      2.00000
    215      -4.6643      2.00000
    216      -4.6014      2.00000
    217      -4.5334      2.00000
    218      -3.7218      2.00000
    219      -3.4754      2.00000
    220      -3.3788      2.00000
    221      -3.2580      2.00000
    222      -3.2065      2.00000
    223      -3.1523      2.00000
    224      -3.1338      2.00000
    225      -3.1081      2.00000
    226      -3.0920      2.00000
    227      -3.0595      2.00000
    228      -3.0141      2.00000
    229      -3.0014      2.00000
    230      -2.9587      2.00000
    231      -2.9579      2.00000
    232      -2.9460      2.00000
    233      -2.9352      2.00000
    234      -2.9012      2.00000
    235      -2.8541      2.00000
    236      -2.8344      2.00000
    237      -2.7936      2.00000
    238      -2.7721      2.00000
    239      -2.7685      2.00000
    240      -2.7376      2.00000
    241      -2.7282      2.00000
    242      -2.7206      2.00000
    243      -2.7051      2.00000
    244      -2.6970      2.00000
    245      -2.6901      2.00000
    246      -2.6692      2.00000
    247      -2.6453      2.00000
    248      -2.6330      2.00000
    249      -2.6211      2.00000
    250      -2.5906      2.00000
    251      -2.5829      2.00000
    252      -2.5791      2.00000
    253      -2.5652      2.00000
    254      -2.5313      2.00000
    255      -2.5113      2.00000
    256      -2.4879      2.00000
    257      -2.4801      2.00000
    258      -2.4429      2.00000
    259      -2.4159      2.00000
    260      -2.3915      2.00000
    261      -2.3870      2.00000
    262      -2.3726      2.00000
    263      -2.3426      2.00000
    264      -2.3330      2.00000
    265      -2.2912      2.00000
    266      -2.2820      2.00000
    267      -2.2521      2.00000
    268      -2.2171      2.00000
    269      -2.2004      2.00000
    270      -2.1878      2.00000
    271      -2.1748      2.00000
    272      -2.1474      2.00000
    273      -2.1197      2.00000
    274      -2.0807      2.00000
    275      -2.0223      2.00000
    276      -1.9386      2.00000
    277      -1.6218      2.00000
    278      -1.4948      2.00000
    279      -1.2229      2.00000
    280      -1.1467      2.00000
    281      -1.0900      2.00000
    282      -1.0395      2.00000
    283      -1.0055      2.00000
    284      -0.9907      2.00000
    285      -0.9599      2.00000
    286      -0.8687      2.00000
    287      -0.8515      2.00000
    288      -0.8396      2.00000
    289      -0.8085      2.00000
    290      -0.7830      2.00000
    291      -0.7706      2.00000
    292      -0.7424      2.00000
    293      -0.7332      2.00000
    294      -0.7196      2.00000
    295      -0.6922      2.00000
    296      -0.6826      2.00000
    297      -0.6748      2.00000
    298      -0.6386      2.00000
    299      -0.6212      2.00000
    300      -0.6073      2.00000
    301      -0.5861      2.00000
    302      -0.5582      2.00000
    303      -0.5512      2.00000
    304      -0.5455      2.00000
    305      -0.5311      2.00000
    306      -0.4900      2.00000
    307      -0.4631      2.00000
    308      -0.4590      2.00000
    309      -0.4455      2.00000
    310      -0.4260      2.00000
    311      -0.4048      2.00000
    312      -0.3797      2.00000
    313      -0.3687      2.00000
    314      -0.3641      2.00000
    315      -0.3449      2.00000
    316      -0.3341      2.00000
    317      -0.3061      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2242      2.00000
    325      -0.2177      2.00000
    326      -0.1947      2.00000
    327      -0.1806      2.00000
    328      -0.1650      2.00000
    329      -0.1569      2.00000
    330      -0.1341      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0853      2.00000
    334      -0.0742      2.00000
    335      -0.0521      2.00000
    336      -0.0245      2.00000
    337       0.0015      2.00000
    338       0.0102      2.00000
    339       0.0302      2.00000
    340       0.0424      2.00000
    341       0.0620      2.00000
    342       0.0765      2.00000
    343       0.0857      2.00000
    344       0.1213      2.00000
    345       0.1514      2.00000
    346       0.1753      2.00000
    347       0.2050      2.00000
    348       0.2140      2.00000
    349       0.2279      2.00000
    350       0.2344      2.00000
    351       0.2589      2.00000
    352       0.2793      2.00000
    353       0.3042      2.00000
    354       0.3310      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4110      2.00000
    358       0.4222      2.00000
    359       0.4617      2.00000
    360       0.4754      2.00000
    361       0.4895      2.00000
    362       0.5317      2.00000
    363       0.5475      2.00000
    364       0.5585      2.00000
    365       0.6526      2.00000
    366       0.6723      2.00000
    367       0.6820      2.00000
    368       0.7033      2.00000
    369       0.7210      2.00000
    370       0.7524      2.00000
    371       0.8304      2.00000
    372       0.8584      2.00000
    373       0.9076      2.00000
    374       0.9214      2.00000
    375       0.9740      2.00000
    376       1.0079      2.00000
    377       1.0141      2.00000
    378       1.0466      2.00000
    379       1.0546      2.00000
    380       1.0906      2.00000
    381       1.1055      2.00000
    382       1.1156      2.00000
    383       1.1589      2.00000
    384       1.1643      2.00000
    385       1.1918      2.00000
    386       1.2000      2.00000
    387       1.2205      2.00000
    388       1.2375      2.00000
    389       1.2526      2.00000
    390       1.2653      2.00000
    391       1.2730      2.00000
    392       1.2867      2.00000
    393       1.2896      2.00000
    394       1.3203      2.00000
    395       1.3374      2.00000
    396       1.3474      2.00000
    397       1.3681      2.00000
    398       1.3766      2.00000
    399       1.3994      2.00000
    400       1.4018      2.00000
    401       1.4155      2.00000
    402       1.4329      2.00000
    403       1.4439      2.00000
    404       1.4714      2.00000
    405       1.4721      2.00000
    406       1.4827      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5140      2.00000
    410       1.5445      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6002      2.00000
    414       1.6127      2.00000
    415       1.6146      2.00000
    416       1.6263      2.00000
    417       1.6492      2.00000
    418       1.6521      2.00000
    419       1.6953      2.00000
    420       1.6986      2.00000
    421       1.7152      2.00000
    422       1.7460      2.00000
    423       1.7667      2.00000
    424       1.7865      2.00000
    425       1.8003      2.00000
    426       1.8227      2.00000
    427       1.8317      2.00000
    428       1.8778      2.00000
    429       1.9337      2.00000
    430       1.9680      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2487      0.00000
    434       7.9435      0.00000
    435       8.0071      0.00000
    436       8.0741      0.00000
    437       8.0808      0.00000
    438       8.1598      0.00000
    439       8.2336      0.00000
    440       8.3526      0.00000
    441       8.4043      0.00000
    442       8.4404      0.00000
    443       8.4726      0.00000
    444       8.5156      0.00000
    445       8.5719      0.00000
    446       8.5958      0.00000
    447       8.6138      0.00000
    448       8.6284      0.00000
    449       8.6622      0.00000
    450       8.6711      0.00000
    451       8.7158      0.00000
    452       8.7435      0.00000
    453       8.7691      0.00000
    454       8.7995      0.00000
    455       8.8187      0.00000
    456       8.8278      0.00000
    457       8.8636      0.00000
    458       8.8868      0.00000
    459       8.9082      0.00000
    460       8.9116      0.00000
    461       8.9507      0.00000
    462       8.9833      0.00000
    463       8.9979      0.00000
    464       9.0044      0.00000
    465       9.0306      0.00000
    466       9.0443      0.00000
    467       9.0737      0.00000
    468       9.0913      0.00000
    469       9.1079      0.00000
    470       9.1237      0.00000
    471       9.1478      0.00000
    472       9.1635      0.00000
    473       9.1793      0.00000
    474       9.2038      0.00000
    475       9.2169      0.00000
    476       9.2291      0.00000
    477       9.2359      0.00000
    478       9.2573      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3016      0.00000
    482       9.3147      0.00000
    483       9.3303      0.00000
    484       9.3390      0.00000
    485       9.3642      0.00000
    486       9.3743      0.00000
    487       9.3967      0.00000
    488       9.4035      0.00000
    489       9.4137      0.00000
    490       9.4196      0.00000
    491       9.4377      0.00000
    492       9.4424      0.00000
    493       9.4639      0.00000
    494       9.4764      0.00000
    495       9.4999      0.00000
    496       9.5114      0.00000
    497       9.5280      0.00000
    498       9.5375      0.00000
    499       9.5515      0.00000
    500       9.5683      0.00000
    501       9.5759      0.00000
    502       9.6005      0.00000
    503       9.6068      0.00000
    504       9.6159      0.00000
    505       9.6238      0.00000
    506       9.6372      0.00000
    507       9.6432      0.00000
    508       9.6602      0.00000
    509       9.6773      0.00000
    510       9.6862      0.00000
    511       9.7045      0.00000
    512       9.7111      0.00000
    513       9.7123      0.00000
    514       9.7343      0.00000
    515       9.7676      0.00000
    516       9.7843      0.00000
    517       9.8066      0.00000
    518       9.8195      0.00000
    519       9.8405      0.00000
    520       9.8520      0.00000
    521       9.8551      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4163      2.00000
      2     -36.2888      2.00000
      3     -36.2205      2.00000
      4     -36.1670      2.00000
      5     -36.1541      2.00000
      6     -36.1392      2.00000
      7     -36.1025      2.00000
      8     -35.9540      2.00000
      9     -35.8973      2.00000
     10     -35.8814      2.00000
     11     -35.8564      2.00000
     12     -35.8168      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7304      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6928      2.00000
     20     -35.6840      2.00000
     21     -35.6588      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4989      2.00000
     27     -35.4966      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4229      2.00000
     31     -18.8333      2.00000
     32     -18.6501      2.00000
     33     -18.5980      2.00000
     34     -18.3746      2.00000
     35     -18.3620      2.00000
     36     -18.3270      2.00000
     37     -18.3084      2.00000
     38     -18.2621      2.00000
     39     -18.2258      2.00000
     40     -18.2076      2.00000
     41     -18.1162      2.00000
     42     -18.1028      2.00000
     43     -18.0397      2.00000
     44     -18.0282      2.00000
     45     -18.0160      2.00000
     46     -17.9927      2.00000
     47     -17.9835      2.00000
     48     -17.9157      2.00000
     49     -17.8494      2.00000
     50     -17.6551      2.00000
     51     -17.6284      2.00000
     52     -17.5732      2.00000
     53     -17.5255      2.00000
     54     -17.4875      2.00000
     55     -17.4676      2.00000
     56     -17.4352      2.00000
     57     -17.4221      2.00000
     58     -17.3938      2.00000
     59     -17.3582      2.00000
     60     -17.3325      2.00000
     61     -17.3154      2.00000
     62     -17.2998      2.00000
     63     -17.2687      2.00000
     64     -17.2225      2.00000
     65     -17.2203      2.00000
     66     -17.2131      2.00000
     67     -17.2094      2.00000
     68     -17.1935      2.00000
     69     -17.1836      2.00000
     70     -17.1696      2.00000
     71     -17.1638      2.00000
     72     -17.1321      2.00000
     73     -17.1200      2.00000
     74     -17.1022      2.00000
     75     -17.0788      2.00000
     76     -17.0687      2.00000
     77     -17.0559      2.00000
     78     -17.0443      2.00000
     79     -17.0348      2.00000
     80     -17.0261      2.00000
     81     -17.0132      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9864      2.00000
     85     -16.9746      2.00000
     86     -16.9686      2.00000
     87     -16.9646      2.00000
     88     -16.9600      2.00000
     89     -16.9519      2.00000
     90     -16.9374      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8927      2.00000
     94     -16.8860      2.00000
     95     -16.8773      2.00000
     96     -16.8649      2.00000
     97     -16.8542      2.00000
     98     -16.8436      2.00000
     99     -16.8419      2.00000
    100     -16.8255      2.00000
    101     -16.8212      2.00000
    102     -16.8125      2.00000
    103     -16.7910      2.00000
    104     -16.7890      2.00000
    105     -16.7850      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7548      2.00000
    109     -16.7474      2.00000
    110     -16.7384      2.00000
    111     -16.7343      2.00000
    112     -16.7215      2.00000
    113     -16.7088      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6791      2.00000
    118     -16.6602      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5925      2.00000
    125     -16.5764      2.00000
    126     -16.5680      2.00000
    127     -16.5642      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5371      2.00000
    131     -16.5273      2.00000
    132     -16.4889      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4292      2.00000
    136     -16.3989      2.00000
    137     -16.3954      2.00000
    138     -16.3618      2.00000
    139     -16.3345      2.00000
    140     -15.8607      2.00000
    141     -15.7615      2.00000
    142     -15.7298      2.00000
    143     -15.6881      2.00000
    144     -15.5950      2.00000
    145     -15.5606      2.00000
    146     -15.5347      2.00000
    147     -15.4964      2.00000
    148     -15.4374      2.00000
    149     -15.4076      2.00000
    150     -15.3927      2.00000
    151     -15.3818      2.00000
    152     -15.3754      2.00000
    153     -15.3468      2.00000
    154     -15.3276      2.00000
    155     -15.3161      2.00000
    156     -15.2864      2.00000
    157     -15.2665      2.00000
    158     -15.2390      2.00000
    159     -15.2213      2.00000
    160     -15.2134      2.00000
    161     -15.1976      2.00000
    162     -15.1949      2.00000
    163     -15.1834      2.00000
    164     -15.1779      2.00000
    165     -15.1731      2.00000
    166     -15.1617      2.00000
    167     -15.1584      2.00000
    168     -15.1359      2.00000
    169     -15.1093      2.00000
    170     -15.0960      2.00000
    171     -15.0764      2.00000
    172     -15.0674      2.00000
    173     -15.0473      2.00000
    174     -15.0400      2.00000
    175     -15.0259      2.00000
    176     -15.0037      2.00000
    177     -14.9980      2.00000
    178     -14.9895      2.00000
    179     -14.9745      2.00000
    180     -14.9582      2.00000
    181     -14.9337      2.00000
    182     -14.9226      2.00000
    183     -14.9101      2.00000
    184     -14.8924      2.00000
    185     -14.8878      2.00000
    186     -14.8662      2.00000
    187     -14.8547      2.00000
    188     -14.8399      2.00000
    189     -14.8287      2.00000
    190     -14.8205      2.00000
    191     -14.7891      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7349      2.00000
    195     -14.7230      2.00000
    196     -14.5565      2.00000
    197     -14.5294      2.00000
    198     -14.4526      2.00000
    199      -6.5101      2.00000
    200      -5.4231      2.00000
    201      -5.3091      2.00000
    202      -5.2920      2.00000
    203      -5.0866      2.00000
    204      -5.0736      2.00000
    205      -4.9863      2.00000
    206      -4.9621      2.00000
    207      -4.9567      2.00000
    208      -4.9351      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7889      2.00000
    212      -4.7486      2.00000
    213      -4.7026      2.00000
    214      -4.6738      2.00000
    215      -4.6637      2.00000
    216      -4.6020      2.00000
    217      -4.5341      2.00000
    218      -3.6668      2.00000
    219      -3.4852      2.00000
    220      -3.4003      2.00000
    221      -3.2740      2.00000
    222      -3.2480      2.00000
    223      -3.1941      2.00000
    224      -3.1388      2.00000
    225      -3.0890      2.00000
    226      -3.0677      2.00000
    227      -3.0469      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9728      2.00000
    231      -2.9640      2.00000
    232      -2.9567      2.00000
    233      -2.9177      2.00000
    234      -2.9071      2.00000
    235      -2.8599      2.00000
    236      -2.8252      2.00000
    237      -2.7996      2.00000
    238      -2.7909      2.00000
    239      -2.7664      2.00000
    240      -2.7353      2.00000
    241      -2.7273      2.00000
    242      -2.7203      2.00000
    243      -2.7105      2.00000
    244      -2.6990      2.00000
    245      -2.6899      2.00000
    246      -2.6844      2.00000
    247      -2.6485      2.00000
    248      -2.6230      2.00000
    249      -2.6169      2.00000
    250      -2.5874      2.00000
    251      -2.5745      2.00000
    252      -2.5667      2.00000
    253      -2.5529      2.00000
    254      -2.5365      2.00000
    255      -2.5107      2.00000
    256      -2.4925      2.00000
    257      -2.4747      2.00000
    258      -2.4437      2.00000
    259      -2.4169      2.00000
    260      -2.3871      2.00000
    261      -2.3834      2.00000
    262      -2.3713      2.00000
    263      -2.3416      2.00000
    264      -2.3274      2.00000
    265      -2.3068      2.00000
    266      -2.2814      2.00000
    267      -2.2495      2.00000
    268      -2.2169      2.00000
    269      -2.1975      2.00000
    270      -2.1834      2.00000
    271      -2.1749      2.00000
    272      -2.1431      2.00000
    273      -2.1216      2.00000
    274      -2.0833      2.00000
    275      -2.0194      2.00000
    276      -1.9402      2.00000
    277      -1.6218      2.00000
    278      -1.4521      2.00000
    279      -1.2245      2.00000
    280      -1.1655      2.00000
    281      -1.0979      2.00000
    282      -1.0685      2.00000
    283      -0.9970      2.00000
    284      -0.9887      2.00000
    285      -0.9578      2.00000
    286      -0.8744      2.00000
    287      -0.8529      2.00000
    288      -0.8424      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7680      2.00000
    292      -0.7441      2.00000
    293      -0.7381      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6428      2.00000
    299      -0.6314      2.00000
    300      -0.6211      2.00000
    301      -0.5987      2.00000
    302      -0.5607      2.00000
    303      -0.5486      2.00000
    304      -0.5441      2.00000
    305      -0.5369      2.00000
    306      -0.4923      2.00000
    307      -0.4773      2.00000
    308      -0.4512      2.00000
    309      -0.4489      2.00000
    310      -0.4217      2.00000
    311      -0.3905      2.00000
    312      -0.3860      2.00000
    313      -0.3804      2.00000
    314      -0.3624      2.00000
    315      -0.3387      2.00000
    316      -0.3224      2.00000
    317      -0.3067      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2779      2.00000
    321      -0.2677      2.00000
    322      -0.2419      2.00000
    323      -0.2351      2.00000
    324      -0.2253      2.00000
    325      -0.2126      2.00000
    326      -0.2046      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1170      2.00000
    332      -0.1146      2.00000
    333      -0.0831      2.00000
    334      -0.0682      2.00000
    335      -0.0414      2.00000
    336      -0.0155      2.00000
    337      -0.0056      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0499      2.00000
    341       0.0646      2.00000
    342       0.0729      2.00000
    343       0.0777      2.00000
    344       0.1373      2.00000
    345       0.1548      2.00000
    346       0.1618      2.00000
    347       0.2029      2.00000
    348       0.2079      2.00000
    349       0.2295      2.00000
    350       0.2441      2.00000
    351       0.2542      2.00000
    352       0.2783      2.00000
    353       0.3062      2.00000
    354       0.3354      2.00000
    355       0.3414      2.00000
    356       0.3848      2.00000
    357       0.4054      2.00000
    358       0.4308      2.00000
    359       0.4495      2.00000
    360       0.4806      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5511      2.00000
    364       0.5606      2.00000
    365       0.6518      2.00000
    366       0.6812      2.00000
    367       0.6980      2.00000
    368       0.7097      2.00000
    369       0.7251      2.00000
    370       0.7511      2.00000
    371       0.8325      2.00000
    372       0.8603      2.00000
    373       0.9082      2.00000
    374       0.9497      2.00000
    375       0.9541      2.00000
    376       1.0015      2.00000
    377       1.0067      2.00000
    378       1.0402      2.00000
    379       1.0580      2.00000
    380       1.0911      2.00000
    381       1.1039      2.00000
    382       1.1284      2.00000
    383       1.1430      2.00000
    384       1.1508      2.00000
    385       1.1782      2.00000
    386       1.2148      2.00000
    387       1.2198      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3267      2.00000
    395       1.3344      2.00000
    396       1.3466      2.00000
    397       1.3741      2.00000
    398       1.3793      2.00000
    399       1.3875      2.00000
    400       1.4126      2.00000
    401       1.4173      2.00000
    402       1.4330      2.00000
    403       1.4444      2.00000
    404       1.4542      2.00000
    405       1.4691      2.00000
    406       1.4843      2.00000
    407       1.4948      2.00000
    408       1.5078      2.00000
    409       1.5207      2.00000
    410       1.5349      2.00000
    411       1.5559      2.00000
    412       1.5806      2.00000
    413       1.5915      2.00000
    414       1.6095      2.00000
    415       1.6218      2.00000
    416       1.6273      2.00000
    417       1.6463      2.00000
    418       1.6649      2.00000
    419       1.6872      2.00000
    420       1.7055      2.00000
    421       1.7220      2.00000
    422       1.7475      2.00000
    423       1.7620      2.00000
    424       1.7876      2.00000
    425       1.8038      2.00000
    426       1.8223      2.00000
    427       1.8328      2.00000
    428       1.8771      2.00000
    429       1.9331      2.00000
    430       1.9684      2.00000
    431       1.9902      2.00000
    432       2.0454      2.00000
    433       7.2560      0.00000
    434       7.8715      0.00000
    435       8.0152      0.00000
    436       8.0967      0.00000
    437       8.1028      0.00000
    438       8.1414      0.00000
    439       8.2886      0.00000
    440       8.3784      0.00000
    441       8.3862      0.00000
    442       8.4405      0.00000
    443       8.4656      0.00000
    444       8.5054      0.00000
    445       8.5342      0.00000
    446       8.5804      0.00000
    447       8.6313      0.00000
    448       8.6462      0.00000
    449       8.6790      0.00000
    450       8.7105      0.00000
    451       8.7438      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7798      0.00000
    455       8.8206      0.00000
    456       8.8413      0.00000
    457       8.8729      0.00000
    458       8.8909      0.00000
    459       8.9153      0.00000
    460       8.9224      0.00000
    461       8.9392      0.00000
    462       8.9468      0.00000
    463       8.9897      0.00000
    464       9.0087      0.00000
    465       9.0363      0.00000
    466       9.0371      0.00000
    467       9.0614      0.00000
    468       9.0831      0.00000
    469       9.1057      0.00000
    470       9.1241      0.00000
    471       9.1385      0.00000
    472       9.1456      0.00000
    473       9.1656      0.00000
    474       9.1802      0.00000
    475       9.1955      0.00000
    476       9.2185      0.00000
    477       9.2284      0.00000
    478       9.2500      0.00000
    479       9.2732      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3063      0.00000
    483       9.3276      0.00000
    484       9.3426      0.00000
    485       9.3605      0.00000
    486       9.3646      0.00000
    487       9.3809      0.00000
    488       9.3835      0.00000
    489       9.4039      0.00000
    490       9.4219      0.00000
    491       9.4385      0.00000
    492       9.4465      0.00000
    493       9.4633      0.00000
    494       9.4951      0.00000
    495       9.5052      0.00000
    496       9.5205      0.00000
    497       9.5280      0.00000
    498       9.5548      0.00000
    499       9.5558      0.00000
    500       9.5617      0.00000
    501       9.5767      0.00000
    502       9.5912      0.00000
    503       9.5968      0.00000
    504       9.6127      0.00000
    505       9.6269      0.00000
    506       9.6336      0.00000
    507       9.6400      0.00000
    508       9.6523      0.00000
    509       9.6710      0.00000
    510       9.6925      0.00000
    511       9.6950      0.00000
    512       9.7171      0.00000
    513       9.7235      0.00000
    514       9.7419      0.00000
    515       9.7573      0.00000
    516       9.7726      0.00000
    517       9.8142      0.00000
    518       9.8263      0.00000
    519       9.8449      0.00000
    520       9.8591      0.00000
    521       9.8605      0.00000
    522       9.8849      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4163      2.00000
      2     -36.2888      2.00000
      3     -36.2205      2.00000
      4     -36.1670      2.00000
      5     -36.1542      2.00000
      6     -36.1392      2.00000
      7     -36.1025      2.00000
      8     -35.9540      2.00000
      9     -35.8974      2.00000
     10     -35.8814      2.00000
     11     -35.8564      2.00000
     12     -35.8168      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7304      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6928      2.00000
     20     -35.6840      2.00000
     21     -35.6588      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4989      2.00000
     27     -35.4966      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4229      2.00000
     31     -18.8105      2.00000
     32     -18.6549      2.00000
     33     -18.6133      2.00000
     34     -18.3794      2.00000
     35     -18.3707      2.00000
     36     -18.3345      2.00000
     37     -18.2939      2.00000
     38     -18.2694      2.00000
     39     -18.2380      2.00000
     40     -18.2055      2.00000
     41     -18.1135      2.00000
     42     -18.1005      2.00000
     43     -18.0397      2.00000
     44     -18.0372      2.00000
     45     -18.0175      2.00000
     46     -17.9972      2.00000
     47     -17.9776      2.00000
     48     -17.9082      2.00000
     49     -17.8509      2.00000
     50     -17.6720      2.00000
     51     -17.5782      2.00000
     52     -17.5542      2.00000
     53     -17.5281      2.00000
     54     -17.5199      2.00000
     55     -17.4825      2.00000
     56     -17.4123      2.00000
     57     -17.3971      2.00000
     58     -17.3758      2.00000
     59     -17.3513      2.00000
     60     -17.3347      2.00000
     61     -17.3187      2.00000
     62     -17.3140      2.00000
     63     -17.2883      2.00000
     64     -17.2379      2.00000
     65     -17.2146      2.00000
     66     -17.2136      2.00000
     67     -17.2068      2.00000
     68     -17.1910      2.00000
     69     -17.1755      2.00000
     70     -17.1746      2.00000
     71     -17.1616      2.00000
     72     -17.1376      2.00000
     73     -17.1264      2.00000
     74     -17.1119      2.00000
     75     -17.0855      2.00000
     76     -17.0735      2.00000
     77     -17.0633      2.00000
     78     -17.0414      2.00000
     79     -17.0348      2.00000
     80     -17.0212      2.00000
     81     -17.0141      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9823      2.00000
     85     -16.9715      2.00000
     86     -16.9650      2.00000
     87     -16.9540      2.00000
     88     -16.9534      2.00000
     89     -16.9466      2.00000
     90     -16.9293      2.00000
     91     -16.9236      2.00000
     92     -16.9156      2.00000
     93     -16.9020      2.00000
     94     -16.8946      2.00000
     95     -16.8843      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8484      2.00000
     99     -16.8349      2.00000
    100     -16.8280      2.00000
    101     -16.8212      2.00000
    102     -16.8036      2.00000
    103     -16.7922      2.00000
    104     -16.7858      2.00000
    105     -16.7787      2.00000
    106     -16.7749      2.00000
    107     -16.7681      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7344      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6973      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6699      2.00000
    119     -16.6488      2.00000
    120     -16.6395      2.00000
    121     -16.6226      2.00000
    122     -16.6146      2.00000
    123     -16.5958      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5694      2.00000
    127     -16.5643      2.00000
    128     -16.5499      2.00000
    129     -16.5434      2.00000
    130     -16.5396      2.00000
    131     -16.5307      2.00000
    132     -16.4828      2.00000
    133     -16.4662      2.00000
    134     -16.4305      2.00000
    135     -16.4283      2.00000
    136     -16.3988      2.00000
    137     -16.3980      2.00000
    138     -16.3631      2.00000
    139     -16.3339      2.00000
    140     -15.8819      2.00000
    141     -15.7447      2.00000
    142     -15.7261      2.00000
    143     -15.6805      2.00000
    144     -15.5913      2.00000
    145     -15.5615      2.00000
    146     -15.5449      2.00000
    147     -15.4761      2.00000
    148     -15.4549      2.00000
    149     -15.4096      2.00000
    150     -15.4077      2.00000
    151     -15.3689      2.00000
    152     -15.3570      2.00000
    153     -15.3428      2.00000
    154     -15.3338      2.00000
    155     -15.3221      2.00000
    156     -15.2897      2.00000
    157     -15.2737      2.00000
    158     -15.2402      2.00000
    159     -15.2182      2.00000
    160     -15.2069      2.00000
    161     -15.2019      2.00000
    162     -15.1953      2.00000
    163     -15.1901      2.00000
    164     -15.1745      2.00000
    165     -15.1701      2.00000
    166     -15.1668      2.00000
    167     -15.1611      2.00000
    168     -15.1310      2.00000
    169     -15.1096      2.00000
    170     -15.0928      2.00000
    171     -15.0816      2.00000
    172     -15.0688      2.00000
    173     -15.0469      2.00000
    174     -15.0420      2.00000
    175     -15.0241      2.00000
    176     -15.0073      2.00000
    177     -14.9964      2.00000
    178     -14.9827      2.00000
    179     -14.9772      2.00000
    180     -14.9579      2.00000
    181     -14.9339      2.00000
    182     -14.9206      2.00000
    183     -14.9134      2.00000
    184     -14.8894      2.00000
    185     -14.8867      2.00000
    186     -14.8640      2.00000
    187     -14.8565      2.00000
    188     -14.8456      2.00000
    189     -14.8252      2.00000
    190     -14.8196      2.00000
    191     -14.7905      2.00000
    192     -14.7665      2.00000
    193     -14.7549      2.00000
    194     -14.7352      2.00000
    195     -14.7239      2.00000
    196     -14.5557      2.00000
    197     -14.5288      2.00000
    198     -14.4530      2.00000
    199      -6.5051      2.00000
    200      -5.4325      2.00000
    201      -5.3419      2.00000
    202      -5.2443      2.00000
    203      -5.0810      2.00000
    204      -5.0781      2.00000
    205      -4.9860      2.00000
    206      -4.9706      2.00000
    207      -4.9645      2.00000
    208      -4.9329      2.00000
    209      -4.8773      2.00000
    210      -4.7978      2.00000
    211      -4.7913      2.00000
    212      -4.7480      2.00000
    213      -4.7072      2.00000
    214      -4.6740      2.00000
    215      -4.6595      2.00000
    216      -4.5992      2.00000
    217      -4.5350      2.00000
    218      -3.6676      2.00000
    219      -3.4419      2.00000
    220      -3.3965      2.00000
    221      -3.2772      2.00000
    222      -3.2398      2.00000
    223      -3.1621      2.00000
    224      -3.1058      2.00000
    225      -3.1000      2.00000
    226      -3.0809      2.00000
    227      -3.0776      2.00000
    228      -3.0131      2.00000
    229      -2.9964      2.00000
    230      -2.9768      2.00000
    231      -2.9574      2.00000
    232      -2.9273      2.00000
    233      -2.9178      2.00000
    234      -2.9017      2.00000
    235      -2.8660      2.00000
    236      -2.8281      2.00000
    237      -2.8143      2.00000
    238      -2.7824      2.00000
    239      -2.7604      2.00000
    240      -2.7480      2.00000
    241      -2.7459      2.00000
    242      -2.7262      2.00000
    243      -2.7153      2.00000
    244      -2.7042      2.00000
    245      -2.6958      2.00000
    246      -2.6677      2.00000
    247      -2.6600      2.00000
    248      -2.6311      2.00000
    249      -2.6142      2.00000
    250      -2.5918      2.00000
    251      -2.5782      2.00000
    252      -2.5639      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5107      2.00000
    256      -2.4899      2.00000
    257      -2.4758      2.00000
    258      -2.4407      2.00000
    259      -2.4138      2.00000
    260      -2.3970      2.00000
    261      -2.3856      2.00000
    262      -2.3738      2.00000
    263      -2.3402      2.00000
    264      -2.3343      2.00000
    265      -2.2973      2.00000
    266      -2.2811      2.00000
    267      -2.2522      2.00000
    268      -2.2210      2.00000
    269      -2.2018      2.00000
    270      -2.1848      2.00000
    271      -2.1808      2.00000
    272      -2.1463      2.00000
    273      -2.1192      2.00000
    274      -2.0784      2.00000
    275      -2.0167      2.00000
    276      -1.9390      2.00000
    277      -1.6228      2.00000
    278      -1.5204      2.00000
    279      -1.2276      2.00000
    280      -1.1338      2.00000
    281      -1.0892      2.00000
    282      -1.0430      2.00000
    283      -0.9771      2.00000
    284      -0.9695      2.00000
    285      -0.9535      2.00000
    286      -0.9077      2.00000
    287      -0.8691      2.00000
    288      -0.8208      2.00000
    289      -0.8051      2.00000
    290      -0.7867      2.00000
    291      -0.7673      2.00000
    292      -0.7620      2.00000
    293      -0.7214      2.00000
    294      -0.7159      2.00000
    295      -0.6951      2.00000
    296      -0.6836      2.00000
    297      -0.6750      2.00000
    298      -0.6498      2.00000
    299      -0.6288      2.00000
    300      -0.6227      2.00000
    301      -0.6090      2.00000
    302      -0.5575      2.00000
    303      -0.5485      2.00000
    304      -0.5364      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4693      2.00000
    308      -0.4571      2.00000
    309      -0.4451      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3797      2.00000
    313      -0.3751      2.00000
    314      -0.3575      2.00000
    315      -0.3474      2.00000
    316      -0.3202      2.00000
    317      -0.3099      2.00000
    318      -0.2966      2.00000
    319      -0.2887      2.00000
    320      -0.2770      2.00000
    321      -0.2652      2.00000
    322      -0.2492      2.00000
    323      -0.2380      2.00000
    324      -0.2244      2.00000
    325      -0.2139      2.00000
    326      -0.2080      2.00000
    327      -0.1797      2.00000
    328      -0.1669      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1237      2.00000
    332      -0.1130      2.00000
    333      -0.0878      2.00000
    334      -0.0644      2.00000
    335      -0.0589      2.00000
    336      -0.0131      2.00000
    337       0.0062      2.00000
    338       0.0109      2.00000
    339       0.0271      2.00000
    340       0.0476      2.00000
    341       0.0755      2.00000
    342       0.0819      2.00000
    343       0.0870      2.00000
    344       0.1213      2.00000
    345       0.1591      2.00000
    346       0.1681      2.00000
    347       0.1991      2.00000
    348       0.2143      2.00000
    349       0.2222      2.00000
    350       0.2429      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3027      2.00000
    354       0.3361      2.00000
    355       0.3483      2.00000
    356       0.3843      2.00000
    357       0.4066      2.00000
    358       0.4243      2.00000
    359       0.4550      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5269      2.00000
    363       0.5513      2.00000
    364       0.5561      2.00000
    365       0.6508      2.00000
    366       0.6549      2.00000
    367       0.6800      2.00000
    368       0.7068      2.00000
    369       0.7232      2.00000
    370       0.8072      2.00000
    371       0.8278      2.00000
    372       0.8679      2.00000
    373       0.9088      2.00000
    374       0.9188      2.00000
    375       0.9557      2.00000
    376       0.9969      2.00000
    377       1.0219      2.00000
    378       1.0469      2.00000
    379       1.0505      2.00000
    380       1.0759      2.00000
    381       1.0879      2.00000
    382       1.1043      2.00000
    383       1.1460      2.00000
    384       1.1726      2.00000
    385       1.1963      2.00000
    386       1.2093      2.00000
    387       1.2253      2.00000
    388       1.2423      2.00000
    389       1.2487      2.00000
    390       1.2573      2.00000
    391       1.2731      2.00000
    392       1.2825      2.00000
    393       1.2935      2.00000
    394       1.3270      2.00000
    395       1.3404      2.00000
    396       1.3478      2.00000
    397       1.3737      2.00000
    398       1.3936      2.00000
    399       1.3964      2.00000
    400       1.4055      2.00000
    401       1.4173      2.00000
    402       1.4314      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5095      2.00000
    408       1.5146      2.00000
    409       1.5228      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5743      2.00000
    413       1.5979      2.00000
    414       1.6093      2.00000
    415       1.6160      2.00000
    416       1.6249      2.00000
    417       1.6462      2.00000
    418       1.6656      2.00000
    419       1.6925      2.00000
    420       1.7005      2.00000
    421       1.7141      2.00000
    422       1.7371      2.00000
    423       1.7666      2.00000
    424       1.7811      2.00000
    425       1.8053      2.00000
    426       1.8216      2.00000
    427       1.8389      2.00000
    428       1.8723      2.00000
    429       1.9342      2.00000
    430       1.9684      2.00000
    431       1.9918      2.00000
    432       2.0457      2.00000
    433       7.2109      0.00000
    434       7.9336      0.00000
    435       7.9909      0.00000
    436       8.0610      0.00000
    437       8.1157      0.00000
    438       8.1381      0.00000
    439       8.2737      0.00000
    440       8.3361      0.00000
    441       8.4028      0.00000
    442       8.4707      0.00000
    443       8.4901      0.00000
    444       8.5120      0.00000
    445       8.5643      0.00000
    446       8.6007      0.00000
    447       8.6094      0.00000
    448       8.6369      0.00000
    449       8.6662      0.00000
    450       8.6947      0.00000
    451       8.7137      0.00000
    452       8.7408      0.00000
    453       8.7696      0.00000
    454       8.7994      0.00000
    455       8.8268      0.00000
    456       8.8436      0.00000
    457       8.8555      0.00000
    458       8.8786      0.00000
    459       8.8988      0.00000
    460       8.9441      0.00000
    461       8.9582      0.00000
    462       8.9750      0.00000
    463       8.9953      0.00000
    464       9.0166      0.00000
    465       9.0310      0.00000
    466       9.0456      0.00000
    467       9.0554      0.00000
    468       9.0963      0.00000
    469       9.1127      0.00000
    470       9.1417      0.00000
    471       9.1499      0.00000
    472       9.1636      0.00000
    473       9.1878      0.00000
    474       9.1981      0.00000
    475       9.2147      0.00000
    476       9.2247      0.00000
    477       9.2351      0.00000
    478       9.2407      0.00000
    479       9.2553      0.00000
    480       9.2643      0.00000
    481       9.2969      0.00000
    482       9.3080      0.00000
    483       9.3347      0.00000
    484       9.3445      0.00000
    485       9.3583      0.00000
    486       9.3677      0.00000
    487       9.3733      0.00000
    488       9.3891      0.00000
    489       9.4042      0.00000
    490       9.4084      0.00000
    491       9.4316      0.00000
    492       9.4348      0.00000
    493       9.4655      0.00000
    494       9.4768      0.00000
    495       9.4942      0.00000
    496       9.5217      0.00000
    497       9.5393      0.00000
    498       9.5493      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5983      0.00000
    503       9.6019      0.00000
    504       9.6152      0.00000
    505       9.6273      0.00000
    506       9.6481      0.00000
    507       9.6563      0.00000
    508       9.6639      0.00000
    509       9.6858      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7164      0.00000
    513       9.7228      0.00000
    514       9.7408      0.00000
    515       9.7623      0.00000
    516       9.7803      0.00000
    517       9.7984      0.00000
    518       9.8087      0.00000
    519       9.8259      0.00000
    520       9.8530      0.00000
    521       9.8611      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.26745-16756.57075-15822.21817     4.83515     1.11158   -50.88761
  Hartree  5566.04879  5664.11462  6099.18666     4.08462     3.94839   -25.20366
  E(xc)   -4054.10144 -4053.40961 -4049.04175     0.13942    -0.23894    -0.10237
  Local   -1895.34947 -2172.71622 -3467.55747    -5.31630   -10.52141    71.03720
  n-local -2183.69334 -2182.96559 -2200.12665     0.17354     1.03031    -0.85817
  augment  1164.24740  1163.48373  1164.42088    -0.28201     0.17921     0.47030
  Kinetic 15141.75489 15124.43959 15062.57639    -6.12014     3.20551     5.37910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45715   -49.72074   -48.85662    -2.48572    -1.28534    -0.16521
  in kB     -47.38494   -48.62057   -47.77558    -2.43072    -1.25690    -0.16155
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.589E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.343E-03 -.230E-03 -.229E-03
   0.973E+02 0.559E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.199E+02 -.824E+01 0.266E+02   0.348E-03 0.372E-03 -.115E-03
   0.107E+03 0.798E+01 0.912E+02   -.125E+03 0.224E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.543E-03 0.258E-03 -.183E-03
   -.889E+02 0.413E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.151E-03 -.218E-03 0.119E-04
   -.113E+03 0.366E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.193E+02 0.887E+01 -.272E+02   0.429E-03 0.322E-03 -.657E-04
   -.902E+02 -.100E+01 -.994E+02   0.107E+03 -.958E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.428E-04 -.199E-03 0.152E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.924E+00 0.199E+02 0.265E+02   -.219E-04 -.291E-03 -.345E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.330E+01 0.205E+02 0.272E+02   -.293E-03 -.103E-03 -.283E-03
   -.649E+02 0.898E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.605E+00 0.201E+02 0.250E+02   0.333E-03 -.178E-03 0.171E-03
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.105E+01 -.196E+02 -.267E+02   -.141E-03 -.130E-05 -.254E-03
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.327E+01 -.207E+02 -.275E+02   -.545E-03 -.598E-04 -.173E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.397E+00 -.197E+02 -.275E+02   -.238E-03 -.327E-03 -.197E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.969E-04 -.365E-03 -.281E-03
   -.362E+02 -.838E+02 0.993E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.932E+01 0.279E+02   -.108E-04 0.767E-03 0.150E-04
   -.435E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.818E+01 0.266E+02   0.387E-04 -.457E-03 -.307E-03
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   -.768E-04 -.151E-03 0.965E-05
   0.560E+02 0.713E+02 -.991E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.646E+01 -.289E+02   0.148E-02 0.166E-02 0.521E-04
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.850E+01 -.279E+02   0.372E-06 0.128E-03 0.256E-03
   -.912E+02 -.552E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.924E+01 0.274E+02   -.190E-03 -.380E-03 -.279E-03
   -.996E+02 -.107E+01 0.988E+02   0.116E+03 -.846E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.493E-03 0.733E-04 -.550E-06
   -.910E+02 -.126E+01 0.104E+03   0.108E+03 -.837E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.269E-03 -.172E-06 0.214E-03
   0.856E+02 0.111E+01 -.102E+03   -.102E+03 0.942E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.105E-03 -.317E-03 -.424E-03
   0.904E+02 0.214E+01 -.919E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.530E-04 0.632E-04 -.213E-03
   0.843E+02 0.657E+01 -.101E+03   -.100E+03 0.327E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.385E-03 -.103E-03 -.422E-04
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.720E-01 -.199E+02 0.272E+02   -.135E-03 -.101E-03 -.538E-04
   0.573E+02 -.829E+02 0.995E+02   -.573E+02 0.103E+03 -.128E+03   0.150E-02 -.196E+02 0.283E+02   0.226E-03 -.261E-03 -.209E-05
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.194E+00 -.196E+02 0.265E+02   0.497E-04 0.192E-04 0.158E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.677E-04 -.238E-03 -.149E-03
   -.513E+02 0.811E+02 -.843E+02   0.484E+02 -.101E+03 0.110E+03   0.291E+01 0.196E+02 -.254E+02   0.484E-04 -.772E-04 -.384E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.721E+00 0.200E+02 -.280E+02   -.393E-03 -.203E-03 0.351E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.152E-03 0.555E-04 -.456E-03
   0.525E+02 0.623E+02 0.109E+03   -.677E+02 -.717E+02 -.135E+03   0.152E+02 0.941E+01 0.261E+02   0.552E-03 0.615E-03 0.754E-03
   0.469E+02 0.816E+02 0.988E+02   -.643E+02 -.920E+02 -.125E+03   0.174E+02 0.104E+02 0.258E+02   -.114E-03 -.789E-03 0.357E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   -.209E-03 -.501E-05 -.563E-03
   -.496E+02 -.805E+02 -.104E+03   0.677E+02 0.895E+02 0.129E+03   -.181E+02 -.901E+01 -.255E+02   0.733E-04 -.142E-03 0.103E-03
   -.416E+02 -.850E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.212E-03 0.876E-03 -.124E-03
   -.643E+02 -.237E+02 -.193E+01   0.901E+02 0.429E+02 0.235E+01   -.258E+02 -.192E+02 -.425E+00   -.287E-03 -.154E-03 -.219E-03
   -.730E+02 -.269E+02 -.123E+02   0.990E+02 0.459E+02 0.138E+02   -.259E+02 -.190E+02 -.153E+01   0.267E-03 -.258E-03 -.191E-03
   -.625E+02 -.251E+02 -.780E+00   0.884E+02 0.442E+02 0.139E+01   -.260E+02 -.191E+02 -.602E+00   0.109E-03 0.366E-04 0.641E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.429E+02 -.285E+01   0.258E+02 0.190E+02 0.570E+00   -.176E-03 -.492E-04 -.670E-04
   0.743E+02 0.192E+02 0.954E-01   -.979E+02 -.410E+02 -.519E+00   0.236E+02 0.218E+02 0.421E+00   0.691E-03 -.535E-03 -.141E-03
   0.651E+02 0.229E+02 0.425E+01   -.908E+02 -.419E+02 -.439E+01   0.257E+02 0.191E+02 0.136E+00   -.176E-03 -.201E-03 -.577E-04
   0.524E+02 -.415E+02 -.172E+01   -.820E+02 0.542E+02 0.191E+01   0.295E+02 -.127E+02 -.189E+00   -.115E-03 -.187E-03 -.335E-03
   0.534E+02 -.372E+02 -.583E+01   -.828E+02 0.508E+02 0.564E+01   0.294E+02 -.137E+02 0.189E+00   -.851E-04 -.329E-03 -.765E-04
   0.505E+02 -.521E+02 0.146E+01   -.798E+02 0.650E+02 -.856E+00   0.293E+02 -.129E+02 -.606E+00   0.130E-03 0.306E-03 0.135E-03
   -.524E+02 0.459E+02 0.166E+01   0.817E+02 -.586E+02 -.195E+01   -.293E+02 0.127E+02 0.288E+00   0.291E-04 -.195E-03 -.155E-03
   -.589E+02 0.230E+02 0.595E+01   0.896E+02 -.346E+02 -.650E+01   -.307E+02 0.116E+02 0.553E+00   -.184E-04 0.704E-03 0.138E-03
   -.523E+02 0.421E+02 0.352E+01   0.818E+02 -.550E+02 -.355E+01   -.294E+02 0.128E+02 0.286E-01   0.981E-04 -.251E-03 0.329E-03
   0.115E+02 0.665E+02 0.448E+01   -.777E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.403E+00   -.218E-03 -.279E-03 -.258E-03
   0.120E+02 0.705E+02 0.381E+01   -.759E+01 -.102E+03 -.462E+01   -.437E+01 0.317E+02 0.808E+00   -.341E-03 0.119E-03 -.875E-04
   0.914E+01 0.708E+02 0.123E+02   -.543E+01 -.103E+03 -.129E+02   -.372E+01 0.320E+02 0.674E+00   -.422E-03 0.780E-05 0.106E-03
   -.954E+01 -.691E+02 -.710E+01   0.608E+01 0.101E+03 0.781E+01   0.346E+01 -.320E+02 -.712E+00   -.190E-03 -.311E-03 -.118E-03
   0.149E+02 -.557E+02 -.545E+01   -.224E+02 0.869E+02 0.568E+01   0.751E+01 -.312E+02 -.228E+00   -.595E-04 0.295E-03 -.461E-04
   -.111E+02 -.658E+02 -.335E+01   0.741E+01 0.976E+02 0.411E+01   0.374E+01 -.318E+02 -.759E+00   -.145E-03 -.126E-03 0.252E-03
   -.860E+02 0.133E+02 0.624E+01   0.114E+03 0.148E+01 -.734E+01   -.285E+02 -.148E+02 0.110E+01   -.292E-03 -.421E-03 -.474E-03
   -.842E+02 0.815E+01 0.171E+02   0.112E+03 0.726E+01 -.202E+02   -.282E+02 -.154E+02 0.306E+01   0.970E-04 -.189E-03 0.308E-03
   -.875E+02 0.177E+02 0.638E+01   0.116E+03 -.282E+01 -.711E+01   -.285E+02 -.149E+02 0.733E+00   -.212E-03 -.127E-03 -.541E-04
   0.864E+02 -.133E+02 -.437E+01   -.115E+03 -.138E+01 0.424E+01   0.286E+02 0.147E+02 0.132E+00   -.168E-03 -.409E-03 -.651E-04
   0.669E+02 0.104E+02 -.217E+02   -.931E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.238E+01   0.869E-04 0.248E-03 -.303E-04
   0.853E+02 -.122E+02 0.194E+01   -.114E+03 -.261E+01 -.192E+01   0.285E+02 0.148E+02 -.171E-01   -.353E-03 -.147E-03 0.463E-03
   0.317E+02 -.810E+02 0.524E+01   -.588E+02 0.982E+02 -.627E+01   0.270E+02 -.172E+02 0.102E+01   -.284E-03 0.505E-04 -.428E-03
   0.304E+02 -.792E+02 0.632E+01   -.576E+02 0.965E+02 -.872E+01   0.272E+02 -.172E+02 0.241E+01   0.253E-04 0.689E-04 0.317E-03
   0.322E+02 -.869E+02 0.487E+01   -.595E+02 0.104E+03 -.548E+01   0.273E+02 -.175E+02 0.608E+00   0.876E-04 -.257E-03 0.190E-03
   -.330E+02 0.821E+02 -.248E+01   0.602E+02 -.995E+02 0.207E+01   -.271E+02 0.175E+02 0.406E+00   -.206E-03 0.210E-03 -.750E-04
   -.559E+02 0.514E+02 -.179E+01   0.841E+02 -.649E+02 0.273E+01   -.282E+02 0.134E+02 -.936E+00   0.282E-03 -.913E-04 -.204E-03
   -.322E+02 0.799E+02 0.125E+01   0.592E+02 -.972E+02 -.121E+01   -.271E+02 0.172E+02 -.364E-01   -.196E-03 -.126E-03 0.306E-03
   0.548E+02 0.674E+02 -.299E+01   -.562E+02 -.994E+02 0.313E+01   0.140E+01 0.320E+02 -.138E+00   -.124E-03 -.273E-03 -.347E-03
   0.640E+02 0.689E+02 -.925E+01   -.663E+02 -.101E+03 0.941E+01   0.234E+01 0.321E+02 -.164E+00   0.100E-03 -.111E-03 -.200E-03
   0.531E+02 0.641E+02 -.103E+02   -.544E+02 -.961E+02 0.124E+02   0.127E+01 0.320E+02 -.204E+01   0.191E-03 0.152E-03 0.653E-03
   -.518E+02 -.672E+02 0.938E+01   0.531E+02 0.992E+02 -.115E+02   -.132E+01 -.320E+02 0.209E+01   -.152E-03 -.195E-04 -.119E-03
   -.410E+02 -.670E+02 0.247E+02   0.413E+02 0.990E+02 -.301E+02   -.277E+00 -.320E+02 0.542E+01   0.606E-03 0.298E-03 -.550E-03
   -.547E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.121E+02   -.143E+01 -.321E+02 0.129E+01   0.781E-04 -.206E-03 0.321E-04
   -.698E-01 0.213E+00 0.310E+02   0.244E+00 0.252E+00 -.639E+02   -.176E+00 -.467E+00 0.329E+02   -.929E-04 -.986E-04 -.492E-03
   -.334E+01 -.282E+01 0.197E+02   0.528E+01 0.743E+01 -.526E+02   -.194E+01 -.460E+01 0.329E+02   0.525E-03 0.741E-03 -.437E-03
   0.222E+01 0.269E+01 0.517E+02   -.204E+01 -.199E+01 -.845E+02   -.180E+00 -.696E+00 0.328E+02   0.124E-03 0.105E-03 -.176E-02
   -.547E+00 0.353E-02 0.279E+02   0.985E+00 0.880E+00 -.608E+02   -.439E+00 -.883E+00 0.329E+02   -.438E-04 0.266E-04 -.780E-04
   0.400E+02 0.906E+02 0.793E+00   -.506E+02 -.120E+03 -.227E+02   0.106E+02 0.293E+02 0.219E+02   0.435E-04 0.446E-03 0.339E-02
   0.418E+00 -.367E-01 0.354E+02   -.304E+00 0.606E+00 -.682E+02   -.115E+00 -.571E+00 0.329E+02   -.867E-04 -.122E-03 0.325E-03
   0.107E+03 0.464E+02 0.446E+01   -.105E+03 -.473E+02 -.435E+01   -.191E+01 0.811E+00 -.107E+00   0.782E-04 0.490E-04 -.480E-03
   0.100E+03 0.348E+02 -.263E+02   -.983E+02 -.358E+02 0.250E+02   -.188E+01 0.970E+00 0.130E+01   0.153E-03 -.257E-04 -.512E-03
   0.115E+03 0.545E+02 0.208E+02   -.113E+03 -.552E+02 -.199E+02   -.186E+01 0.722E+00 -.893E+00   0.181E-04 -.656E-03 0.258E-03
   -.108E+03 -.484E+02 -.496E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.753E+00 0.461E+00   -.715E-04 0.247E-03 -.606E-04
   -.120E+03 -.794E+02 -.102E+02   0.117E+03 0.782E+02 0.101E+02   0.308E+01 0.119E+01 0.913E-01   -.292E-03 -.515E-03 0.275E-03
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.468E+02 -.174E+02   0.200E+01 -.790E+00 -.562E+00   0.239E-03 -.931E-04 0.379E-03
   -.964E+02 0.691E+02 0.499E+01   0.961E+02 -.670E+02 -.496E+01   0.341E+00 -.208E+01 -.338E-01   0.151E-03 -.179E-03 -.514E-03
   -.955E+02 0.662E+02 -.160E+02   0.952E+02 -.644E+02 0.151E+02   0.236E+00 -.183E+01 0.936E+00   -.170E-03 0.123E-03 -.260E-03
   -.979E+02 0.785E+02 0.280E+02   0.978E+02 -.764E+02 -.272E+02   0.125E+00 -.205E+01 -.762E+00   0.505E-03 0.280E-03 0.219E-03
   0.917E+02 -.703E+02 -.202E+01   -.914E+02 0.682E+02 0.182E+01   -.298E+00 0.212E+01 0.198E+00   0.508E-04 -.242E-03 -.149E-03
   0.108E+03 -.371E+02 -.510E+01   -.106E+03 0.353E+02 0.532E+01   -.222E+01 0.182E+01 -.218E+00   0.196E-03 0.277E-03 0.284E-03
   0.953E+02 -.698E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.302E+00 0.213E+01 -.552E+00   0.234E-03 0.617E-04 0.544E-03
   -.117E+02 -.118E+03 0.621E+01   0.100E+02 0.117E+03 -.608E+01   0.163E+01 0.135E+01 -.130E+00   0.182E-03 0.668E-04 -.438E-03
   -.100E+02 -.117E+03 -.155E+02   0.859E+01 0.116E+03 0.149E+02   0.145E+01 0.143E+01 0.597E+00   0.168E-03 0.182E-03 -.126E-03
   -.722E+01 -.120E+03 0.357E+02   0.560E+01 0.119E+03 -.347E+02   0.162E+01 0.121E+01 -.104E+01   -.448E-03 0.347E-03 0.337E-03
   0.132E+02 0.112E+03 -.487E+01   -.115E+02 -.111E+03 0.448E+01   -.164E+01 -.129E+01 0.395E+00   0.242E-03 -.104E-03 -.286E-03
   -.542E+02 0.106E+03 -.802E+01   0.529E+02 -.104E+03 0.786E+01   0.124E+01 -.260E+01 0.161E+00   -.569E-03 0.156E-03 0.274E-03
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.464E+00   -.145E-03 -.642E-05 0.397E-03
   0.644E+01 0.558E+01 -.708E+02   -.625E+01 -.548E+01 0.703E+02   -.192E+00 -.103E+00 0.519E+00   -.504E-05 0.160E-03 -.150E-04
   -.664E+01 -.161E+02 -.296E+02   0.635E+01 0.157E+02 0.306E+02   0.288E+00 0.430E+00 -.993E+00   0.185E-03 -.398E-04 -.438E-03
   0.280E+01 -.757E+00 -.449E+02   -.274E+01 0.729E+00 0.453E+02   -.582E-01 0.217E-01 -.426E+00   -.397E-04 0.314E-03 0.182E-03
   -.548E+00 0.960E+01 0.364E+02   0.664E+00 -.941E+01 -.372E+02   -.113E+00 -.197E+00 0.817E+00   -.116E-03 -.907E-04 0.204E-03
   0.104E+01 -.436E+01 0.651E+02   -.141E+01 0.452E+01 -.642E+02   0.375E+00 -.152E+00 -.885E+00   -.118E-03 -.534E-04 -.268E-03
   -.189E+01 -.364E+00 0.587E+02   0.187E+01 0.375E+00 -.586E+02   0.257E-01 -.116E-01 -.151E+00   -.105E-03 0.277E-03 -.307E-03
   0.382E+01 -.607E+00 -.599E+02   -.372E+01 0.579E+00 0.598E+02   -.100E+00 0.250E-01 0.170E+00   -.694E-04 0.215E-03 -.714E-03
   0.112E+02 -.151E+02 -.638E+02   -.113E+02 0.149E+02 0.630E+02   0.199E+00 0.191E+00 0.755E+00   -.779E-04 -.198E-03 0.151E-03
   0.431E+01 -.290E+01 -.378E+02   -.427E+01 0.288E+01 0.386E+02   -.367E-01 0.185E-01 -.834E+00   0.167E-03 0.811E-04 0.857E-03
   -.344E+01 0.395E+01 0.444E+02   0.342E+01 -.390E+01 -.449E+02   0.213E-01 -.532E-01 0.436E+00   0.505E-04 0.355E-03 -.586E-03
   -.280E+01 0.219E+02 0.307E+02   0.303E+01 -.218E+02 -.316E+02   -.232E+00 -.800E-01 0.937E+00   0.123E-03 -.142E-04 0.435E-05
   -.526E+01 -.280E+01 0.699E+02   0.511E+01 0.279E+01 -.694E+02   0.157E+00 0.130E-01 -.533E+00   -.233E-03 0.233E-03 0.940E-03
   0.102E+02 0.414E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.742E+00 -.180E+00   -.234E-03 -.519E-03 -.304E-03
   0.127E+02 0.392E+02 0.454E+01   -.137E+02 -.386E+02 -.463E+01   0.972E+00 -.655E+00 0.919E-01   0.524E-04 0.158E-04 0.620E-04
   0.842E+01 0.457E+02 0.338E+01   -.938E+01 -.449E+02 -.287E+01   0.955E+00 -.764E+00 -.516E+00   -.164E-03 0.320E-03 0.354E-05
   -.751E+01 -.426E+02 -.105E+01   0.849E+01 0.418E+02 0.861E+00   -.982E+00 0.822E+00 0.195E+00   -.161E-03 -.580E-03 -.117E-03
   -.175E+02 -.295E+02 -.720E+01   0.193E+02 0.285E+02 0.703E+01   -.185E+01 0.102E+01 0.177E+00   -.859E-04 0.162E-03 -.116E-03
   -.101E+02 -.406E+02 0.301E+01   0.111E+02 0.398E+02 -.260E+01   -.103E+01 0.789E+00 -.413E+00   -.201E-03 -.504E-04 0.374E-03
   -.411E+02 -.129E+02 0.180E+01   0.409E+02 0.117E+02 -.169E+01   0.155E+00 0.125E+01 -.108E+00   -.457E-04 -.106E-03 -.220E-03
   -.430E+02 -.171E+02 0.171E+01   0.428E+02 0.158E+02 -.220E+01   0.275E+00 0.134E+01 0.491E+00   0.240E-03 -.138E-03 0.362E-04
   -.442E+02 -.125E+02 0.915E+00   0.439E+02 0.115E+02 -.284E+00   0.276E+00 0.104E+01 -.632E+00   -.343E-03 -.404E-03 0.384E-03
   0.399E+02 0.132E+02 -.417E+00   -.397E+02 -.120E+02 0.462E+00   -.210E+00 -.126E+01 -.455E-01   -.308E-04 0.151E-03 -.662E-04
   0.454E+02 -.381E+01 -.199E+01   -.455E+02 0.590E+01 0.210E+01   0.830E-01 -.209E+01 -.106E+00   -.249E-04 -.213E-03 -.273E-03
   0.410E+02 0.128E+02 0.279E+01   -.408E+02 -.114E+02 -.242E+01   -.183E+00 -.134E+01 -.376E+00   -.281E-03 -.259E-03 0.144E-03
   0.313E+02 -.285E+02 0.190E+00   -.301E+02 0.290E+02 -.187E-01   -.113E+01 -.528E+00 -.172E+00   -.307E-03 -.180E-03 -.345E-03
   0.324E+02 -.295E+02 -.647E+01   -.315E+02 0.298E+02 0.616E+01   -.813E+00 -.338E+00 0.305E+00   -.122E-03 0.827E-05 -.671E-04
   0.296E+02 -.360E+02 0.317E+01   -.285E+02 0.365E+02 -.247E+01   -.116E+01 -.505E+00 -.701E+00   0.492E-03 0.135E-03 0.151E-03
   -.301E+02 0.280E+02 0.140E+01   0.289E+02 -.285E+02 -.158E+01   0.121E+01 0.552E+00 0.181E+00   -.300E-03 0.105E-04 -.170E-03
   -.165E+02 0.151E+02 0.111E+02   0.164E+02 -.153E+02 -.898E+01   0.124E+00 0.191E+00 -.216E+01   0.911E-03 0.839E-03 0.286E-03
   -.319E+02 0.283E+02 0.354E+01   0.307E+02 -.287E+02 -.313E+01   0.120E+01 0.438E+00 -.415E+00   0.103E-03 -.342E-03 0.319E-03
   0.795E+00 0.164E+01 -.747E+02   -.902E+00 -.183E+01 0.825E+02   0.107E+00 0.186E+00 -.786E+01   0.211E-05 -.930E-06 -.204E-04
   0.132E+01 -.155E+01 -.777E+02   -.984E+00 0.291E+01 0.857E+02   -.335E+00 -.136E+01 -.799E+01   0.114E-04 0.144E-04 0.113E-03
   0.140E+00 0.838E+00 -.749E+02   -.161E+00 -.961E+00 0.828E+02   0.190E-01 0.119E+00 -.785E+01   -.240E-05 0.235E-05 0.302E-04
   0.318E+00 0.880E+00 -.751E+02   -.361E+00 -.981E+00 0.830E+02   0.420E-01 0.985E-01 -.785E+01   -.229E-05 0.630E-05 -.552E-04
   -.782E+01 -.121E+02 0.247E+02   0.941E+01 0.162E+02 -.274E+02   -.159E+01 -.411E+01 0.270E+01   0.140E-04 -.366E-04 0.161E-03
   0.517E+00 0.170E+01 -.735E+02   -.561E+00 -.192E+01 0.813E+02   0.457E-01 0.214E+00 -.783E+01   -.202E-05 -.683E-06 -.668E-04
   0.364E+01 0.906E+01 -.751E+02   -.409E+01 -.101E+02 0.829E+02   0.475E+00 0.108E+01 -.782E+01   0.693E-05 -.291E-04 -.103E-03
 -----------------------------------------------------------------------------------------------
   -.643E+01 -.148E+02 -.141E+03   0.678E-12 0.817E-13 0.853E-13   0.644E+01 0.148E+02 0.141E+03   -.138E-02 -.163E-02 -.171E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83450      0.69918      0.43124        -0.003290     -0.003730      0.000693
      2.74466      0.64136      7.37677         0.006637      0.004983     -0.000968
      2.83303      0.68121     14.24732        -0.002361      0.001838      0.000053
      1.89565      7.52838      6.37932        -0.001150     -0.001618      0.000743
      2.09676      7.57806     13.25508         0.002030      0.002641     -0.002955
      1.90467      7.54937     20.20775         0.001323     -0.003406      0.000313
      7.56723      2.12152      0.44627        -0.000946     -0.002158      0.000985
      7.65494      2.09086      7.38893        -0.005896      0.002662     -0.001856
      7.49520      2.13261     14.28367         0.005120     -0.000116      0.000844
     -2.69859      6.12322      6.36448        -0.003571      0.001054      0.001950
     -2.89950      6.21716     13.22069        -0.004438     -0.002553     -0.003623
     -2.72962      6.13739     20.19235        -0.003788     -0.001970     -0.000463
      3.94621      5.44710      0.41535        -0.002425     -0.004897     -0.001095
      3.93424      5.37298      7.32458        -0.000524      0.007667      0.002375
      3.91745      5.32569     14.18530        -0.001748     -0.007540     -0.004723
      0.83185      2.93024      6.41191        -0.001990     -0.002311     -0.001032
      0.81604      2.88558     13.39697         0.011554      0.023894      0.011584
      0.83531      2.90734     20.23166        -0.000888      0.002549      0.002693
      1.92129      7.60527      3.88247        -0.001540     -0.003822     -0.000850
      1.94379      7.55125     10.77132        -0.003285      0.000537     -0.001982
      1.91017      7.58317     17.70548        -0.005728     -0.000777      0.001081
      2.93043      0.72923      2.93317        -0.000551     -0.002547     -0.000491
      3.00678      0.71613      9.87312        -0.001590      0.001249     -0.000657
      2.91029      0.67647     16.74891         0.001640      0.000358      0.001436
     -2.72329      6.15350      3.86313        -0.003536     -0.000913      0.000215
     -2.75090      6.16611     10.74077         0.001463      0.000110     -0.003255
     -2.73575      6.14873     17.68989         0.001179     -0.002352      0.000639
      7.45667      2.16236      2.94478        -0.003108     -0.002266      0.000381
      7.36449      2.16615      9.86987         0.003201     -0.005584      0.000924
      7.44475      2.14946     16.78216        -0.003494     -0.003846      0.002936
      0.82653      2.73404      3.91479        -0.001100      0.000681     -0.002433
      0.76332      2.43485     10.96055         0.004299      0.003103      0.015855
      0.81537      2.78837     17.73516        -0.000180     -0.008105      0.003941
      3.96364      5.43854      2.91713        -0.002200     -0.000747     -0.002355
      3.96618      5.38224      9.83338        -0.000605     -0.000913     -0.000632
      3.95377      5.49048     16.69588         0.004078      0.013762     -0.003304
     -0.83974      4.03520      1.70180        -0.001303     -0.001212      0.000851
     -0.82577      4.00531      8.69156         0.005377     -0.002433     -0.001001
     -0.87159      4.02722     15.53166        -0.003918     -0.003647      0.005236
      5.62835      4.25513      5.10126        -0.000374     -0.000741      0.000791
      5.68462      4.17657     11.98959         0.006110     -0.008671     -0.002523
      5.61534      4.25289     18.93066        -0.002951     -0.002929     -0.004170
      1.71531      5.53422      1.67877        -0.003260     -0.002153     -0.000999
      1.71435      5.53931      8.59721        -0.001672     -0.003518      0.000255
      1.70725      5.50521     15.47657         0.004657      0.001382      0.000043
      3.06405      2.74485      5.14350        -0.003462     -0.000020     -0.000683
      3.04395      2.65473     12.08396         0.010629      0.003841     -0.000163
      3.06495      2.74400     18.95356         0.000175     -0.003208      0.000771
     -0.85534      7.00229      1.65512        -0.002542     -0.005551     -0.000396
     -0.82654      6.99569      8.55950        -0.004520     -0.001349     -0.000922
     -0.87174      6.96149     15.44769        -0.004168      0.002020     -0.003805
      5.66420      1.29331      5.17044        -0.001905     -0.005461     -0.001366
      5.66093      1.24232     12.06594        -0.000875      0.000222     -0.000163
      5.64200      1.27784     18.97685        -0.001265     -0.001348      0.002505
      5.03487      1.04036      1.61490        -0.003066     -0.004172     -0.002420
      5.01314      1.05111      8.43822         0.003154     -0.003009      0.004198
      5.02602      1.00029     15.43735         0.001597     -0.001035     -0.005284
     -0.24961      7.26123      5.12140        -0.002239     -0.004122      0.000332
     -0.12836      7.17426     12.13324        -0.002078      0.000149      0.003421
     -0.24686      7.23968     18.94906        -0.001792     -0.001454      0.003725
      6.15414      3.84546      1.62793        -0.001082     -0.002952     -0.000829
      6.16481      3.83761      8.47669         0.005776     -0.000623      0.003978
      6.12373      3.85015     15.48662        -0.001886     -0.000559     -0.000562
     -1.36228      4.42824      5.09806        -0.001949      0.000314      0.000827
     -1.36814      4.55062     12.07189         0.001917      0.002944     -0.000033
     -1.37484      4.43856     18.93477        -0.002487     -0.001509     -0.000123
      3.16012      3.41333      1.67221        -0.001572     -0.002529      0.000935
      3.09667      3.37719      8.61391         0.004761     -0.000900     -0.004622
      3.15548      3.38478     15.56113         0.002661      0.001865      0.010176
      1.61656      4.86159      5.03947        -0.000448     -0.000020      0.000556
      1.57137      4.71550     11.85337         0.007725      0.010296     -0.010803
      1.62986      4.87092     18.89360        -0.000395     -0.003998     -0.005858
      0.00786      0.00839      1.90460        -0.001824     -0.001851      0.001129
      4.74500      8.22618      8.79344         0.006011      0.009717      0.004747
      4.77145      8.28056     15.72705         0.002402      0.001821     -0.008009
     -0.00136     -0.01098      5.37072        -0.001064      0.000641     -0.005286
      9.64108      0.24174     12.06433        -0.000655      0.005598      0.002828
      0.00296      0.00710     19.16855        -0.001529     -0.001959      0.002009
      1.20120      2.07699      1.67236        -0.001213     -0.002424     -0.000168
      1.14183      2.02576      8.53161         0.004298      0.007344      0.000069
      1.20927      2.05546     15.58186         0.001268      0.003561     -0.000172
      3.57350      6.19521      5.08709         0.000358     -0.000968     -0.000231
      3.54039      6.05923     12.00400         0.003522      0.007707     -0.002348
      3.58563      6.20159     18.94675        -0.001139     -0.001640     -0.001988
      7.16675      0.00761      1.66151        -0.001807     -0.002488     -0.000022
      7.13271     -0.00854      8.51899         0.005137      0.000393      0.000322
      7.16804     -0.00339     15.53248         0.000780     -0.001734     -0.001145
      2.38448      0.00334      5.09162        -0.000348     -0.000869      0.000045
      2.64722     -0.02395     12.03494        -0.002056     -0.000096     -0.000205
      2.39709     -0.00156     18.96412        -0.002064     -0.001594     -0.000779
     -3.57723      6.20709      1.65019        -0.001748     -0.002272     -0.000507
     -3.58260      6.18478      8.49460        -0.002179      0.002896      0.001917
      5.96561      6.21178     15.50581         0.003986     -0.000267     -0.002221
     -1.19718      2.06142      5.10569        -0.001471     -0.000017     -0.001084
      7.94702      2.29376     12.06372        -0.004861      0.001426     -0.001307
     -1.19464      2.07797     18.97919        -0.000847     -0.002069      0.000450
      0.02276      5.48511      6.82300        -0.000951     -0.000945     -0.000166
      0.04439      5.40603     13.81952         0.004161     -0.003668      0.000969
      0.01705      5.49931     20.69213        -0.000959     -0.005196     -0.000767
      4.74448      2.82594      6.79058         0.003397     -0.004995     -0.000002
      4.72947      2.77647     13.80624        -0.001637      0.003664      0.000323
      4.76607      2.78522     20.66941        -0.002121     -0.000467      0.000102
      4.79614      2.73851      3.38455        -0.001732     -0.003361      0.000137
      4.75502      2.70437     10.24895         0.000709      0.000671     -0.000504
      4.79526      2.71380     17.26595         0.001778     -0.007371      0.000078
     -0.01426      5.55789      3.36477        -0.001074     -0.002688      0.000330
     -0.01248      5.59889     10.25984        -0.000079      0.002282     -0.000429
     -0.01664      5.53575     17.23461        -0.001978      0.003382     -0.000899
      3.68144      0.26062      1.65766        -0.002357      0.000702     -0.001072
      3.67759      0.24826      8.54801        -0.001176      0.002296     -0.002631
      3.67206      0.22213     15.47860        -0.001846     -0.005905     -0.006843
      1.10910      8.03130      5.13493        -0.001184      0.001267      0.000829
      1.20277      7.99305     12.05995         0.001385      0.002728      0.002141
      1.10690      8.01937     18.96562        -0.000756     -0.003966     -0.002175
      7.50552      3.06307      1.68034        -0.005184     -0.003302     -0.000649
      7.50599      3.05022      8.59319        -0.006094      0.001991     -0.008486
      7.47035      3.06318     15.53370         0.008401      0.003811     -0.001162
     -2.70975      5.21796      5.10225        -0.004767     -0.004169     -0.000451
     -2.76140      5.27034     12.00571         0.007803     -0.002280      0.003541
     -2.72645      5.22261     18.94124         0.001696     -0.000646     -0.005323
      3.16072      4.97599      1.67235         0.001547     -0.002661     -0.000700
      3.14087      4.93929      8.58797         0.004242      0.004255     -0.000325
      3.15306      4.94542     15.49222        -0.004894      0.004019     -0.003677
      1.61690      3.30150      5.12060         0.004861     -0.002608     -0.001098
      1.58613      3.17613     12.08702        -0.003601      0.005518     -0.006159
      1.62242      3.31049     18.95828        -0.002254     -0.001094     -0.003547
     -4.79091      8.23738      6.34828         0.000920      0.004511      0.001217
      0.13831      0.42998     13.02545        -0.004239     -0.004533      0.027826
      0.00039     -0.00832     20.14752        -0.002064     -0.003964     -0.000864
      0.00256     -0.00443      2.88293        -0.001497     -0.002670     -0.002118
      0.41100      1.11569     11.56449         0.004194      0.014573      0.022089
      4.76557      8.25410     16.70678         0.001313     -0.000804     -0.010713
      4.68609      8.09148      9.75804         0.017160      0.031946      0.004289
 -----------------------------------------------------------------------------------
    total drift:                                0.003944     -0.013100     -0.006133


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74514509 eV

  energy  without entropy=     -941.74514509  energy(sigma->0) =     -941.74514509
 
 d Force = 0.3247709E-03[ 0.307E-03, 0.343E-03]  d Energy = 0.3289269E-03-0.416E-05
 d Force =-0.3479309E-01[-0.348E-01,-0.348E-01]  d Ewald  =-0.3479212E-01-0.978E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45715     -2.48572     -0.16521
     -2.48572    -49.72074     -1.28534
     -0.16521     -1.28534    -48.85662
  FORCES: max atom, RMS     0.036516    0.007828
  FORCE total and by dimension    0.090277    0.031946
  Stress total and by dimension   84.987842   49.720737
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.393E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.9781
 eigenvalue spectrum of G is  0.4169  1.2587  1.2587


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.59 KBytes
  max/ min on nodes  :       5768.81       4784.61

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time    8.46: real time    8.50


----------------------------------------- Iteration  104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.59: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.70: real time    1.71

 eigenvalue-minimisations  :  4356
 total energy-change (2. order) :-0.1654482E-03  (-0.1865693E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735419 magnetization 

 Broyden mixing:
  rms(total) = 0.36039E-02    rms(broyden)= 0.35910E-02
  rms(prec ) = 0.36508E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62236146
  -Hartree energ DENC   =    -17329.34346474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10288479
  PAW double counting   =    101792.79369088  -101789.01283872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73162240
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74531117 eV

  energy without entropy =     -941.74531117  energy(sigma->0) =     -941.74531117


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.4552517E-04  (-0.5086677E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735337 magnetization 

 Broyden mixing:
  rms(total) = 0.13735E-02    rms(broyden)= 0.13695E-02
  rms(prec ) = 0.14395E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0116
  1.0116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62236146
  -Hartree energ DENC   =    -17329.33472350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10218077
  PAW double counting   =    101792.71588459  -101788.93501412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73972345
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74535670 eV

  energy without entropy =     -941.74535670  energy(sigma->0) =     -941.74535670


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.81: real time    0.81
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.22: real time    1.23

 eigenvalue-minimisations  :  4546
 total energy-change (2. order) : 0.4307687E-05  (-0.1619989E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735345 magnetization 

 Broyden mixing:
  rms(total) = 0.81026E-03    rms(broyden)= 0.80970E-03
  rms(prec ) = 0.85296E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5862
  1.0263  2.1461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62236146
  -Hartree energ DENC   =    -17329.33367388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10203893
  PAW double counting   =    101792.56983776  -101788.78883633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74075789
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74535239 eV

  energy without entropy =     -941.74535239  energy(sigma->0) =     -941.74535239


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.05: real time    1.05

 eigenvalue-minimisations  :  3753
 total energy-change (2. order) : 0.8325442E-06  (-0.8799272E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.62236146
  -Hartree energ DENC   =    -17329.33489509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10201317
  PAW double counting   =    101792.34733147  -101788.56611583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73972430
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74535156 eV

  energy without entropy =     -941.74535156  energy(sigma->0) =     -941.74535156


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2374       2 -71.5258       3 -71.5974       4 -71.3388       5 -71.8478
       6 -71.2591       7 -71.2294       8 -71.4954       9 -71.6659      10 -71.3248
      11 -71.7872      12 -71.2494      13 -71.2335      14 -71.5262      15 -71.6292
      16 -71.3439      17 -71.8379      18 -71.2694      19 -71.2856      20 -71.8266
      21 -71.3454      22 -71.2087      23 -71.5968      24 -71.4689      25 -71.3086
      26 -71.8105      27 -71.3313      28 -71.2131      29 -71.6570      30 -71.5025
      31 -71.2873      32 -72.2848      33 -71.3623      34 -71.2047      35 -71.6030
      36 -71.4643      37 -71.4486      38 -71.7961      39 -71.7752      40 -71.5483
      41 -72.1103      42 -71.5334      43 -71.4403      44 -71.7507      45 -71.7918
      46 -71.5592      47 -72.0745      48 -71.5424      49 -71.4542      50 -71.7801
      51 -71.7499      52 -71.5318      53 -72.1459      54 -71.5382      55 -71.4308
      56 -71.7460      57 -71.7326      58 -71.5078      59 -72.1785      60 -71.5093
      61 -71.4242      62 -71.7472      63 -71.7451      64 -71.5140      65 -72.1326
      66 -71.5027      67 -71.4250      68 -71.7535      69 -71.7504      70 -71.5245
      71 -72.1645      72 -71.5150      73 -70.9015      74 -71.2848      75 -71.1976
      76 -70.9956      77 -73.8568      78 -70.9725      79 -44.2980      80 -44.7635
      81 -44.5248      82 -44.4135      83 -45.3015      84 -44.4133      85 -44.3077
      86 -44.5892      87 -44.6047      88 -44.4050      89 -44.9974      90 -44.3727
      91 -44.3057      92 -44.5996      93 -44.6239      94 -44.3932      95 -45.1420
      96 -44.3708      97 -44.8461      98 -45.0455      99 -44.6441     100 -44.6905
     101 -45.0361     102 -44.5740     103 -44.6627     104 -45.1112     105 -44.7813
     106 -44.5636     107 -44.9756     108 -44.7395     109 -86.2668     110 -86.5931
     111 -86.5728     112 -86.3532     113 -86.9245     114 -86.3474     115 -86.2653
     116 -86.6075     117 -86.5979     118 -86.3569     119 -86.8843     120 -86.3412
     121 -86.2617     122 -86.5949     123 -86.5936     124 -86.3650     125 -87.0250
     126 -86.3561     127 -35.7278     128 -37.7668     129 -35.6822     130 -35.6286
     131 -36.4494     132 -35.8855     133 -36.0968
 
 
 
 E-fermi :   2.3147     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2891      2.00000
      3     -36.2201      2.00000
      4     -36.1677      2.00000
      5     -36.1536      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8814      2.00000
     11     -35.8574      2.00000
     12     -35.8176      2.00000
     13     -35.7722      2.00000
     14     -35.7563      2.00000
     15     -35.7473      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6926      2.00000
     20     -35.6833      2.00000
     21     -35.6589      2.00000
     22     -35.5379      2.00000
     23     -35.5362      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4987      2.00000
     27     -35.4965      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4225      2.00000
     31     -18.8027      2.00000
     32     -18.6452      2.00000
     33     -18.6061      2.00000
     34     -18.4176      2.00000
     35     -18.3546      2.00000
     36     -18.3154      2.00000
     37     -18.3057      2.00000
     38     -18.2815      2.00000
     39     -18.2394      2.00000
     40     -18.2238      2.00000
     41     -18.0921      2.00000
     42     -18.0783      2.00000
     43     -18.0410      2.00000
     44     -18.0355      2.00000
     45     -18.0203      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8845      2.00000
     49     -17.8819      2.00000
     50     -17.7017      2.00000
     51     -17.6141      2.00000
     52     -17.5714      2.00000
     53     -17.5334      2.00000
     54     -17.5015      2.00000
     55     -17.4589      2.00000
     56     -17.4395      2.00000
     57     -17.4166      2.00000
     58     -17.3673      2.00000
     59     -17.3545      2.00000
     60     -17.3483      2.00000
     61     -17.3038      2.00000
     62     -17.2905      2.00000
     63     -17.2804      2.00000
     64     -17.2660      2.00000
     65     -17.2314      2.00000
     66     -17.1985      2.00000
     67     -17.1889      2.00000
     68     -17.1852      2.00000
     69     -17.1749      2.00000
     70     -17.1726      2.00000
     71     -17.1564      2.00000
     72     -17.1336      2.00000
     73     -17.1078      2.00000
     74     -17.0949      2.00000
     75     -17.0752      2.00000
     76     -17.0589      2.00000
     77     -17.0554      2.00000
     78     -17.0493      2.00000
     79     -17.0485      2.00000
     80     -17.0361      2.00000
     81     -17.0075      2.00000
     82     -17.0032      2.00000
     83     -16.9973      2.00000
     84     -16.9911      2.00000
     85     -16.9737      2.00000
     86     -16.9673      2.00000
     87     -16.9525      2.00000
     88     -16.9487      2.00000
     89     -16.9434      2.00000
     90     -16.9353      2.00000
     91     -16.9075      2.00000
     92     -16.9011      2.00000
     93     -16.8893      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8645      2.00000
     98     -16.8470      2.00000
     99     -16.8336      2.00000
    100     -16.8265      2.00000
    101     -16.8216      2.00000
    102     -16.8192      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7754      2.00000
    106     -16.7688      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7221      2.00000
    112     -16.7073      2.00000
    113     -16.6920      2.00000
    114     -16.6891      2.00000
    115     -16.6872      2.00000
    116     -16.6780      2.00000
    117     -16.6714      2.00000
    118     -16.6656      2.00000
    119     -16.6624      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5956      2.00000
    125     -16.5724      2.00000
    126     -16.5640      2.00000
    127     -16.5554      2.00000
    128     -16.5524      2.00000
    129     -16.5484      2.00000
    130     -16.5388      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4418      2.00000
    135     -16.4298      2.00000
    136     -16.4247      2.00000
    137     -16.3965      2.00000
    138     -16.3424      2.00000
    139     -16.3396      2.00000
    140     -15.8781      2.00000
    141     -15.7461      2.00000
    142     -15.7412      2.00000
    143     -15.7122      2.00000
    144     -15.5912      2.00000
    145     -15.5630      2.00000
    146     -15.5370      2.00000
    147     -15.4692      2.00000
    148     -15.4306      2.00000
    149     -15.4068      2.00000
    150     -15.3856      2.00000
    151     -15.3785      2.00000
    152     -15.3668      2.00000
    153     -15.3618      2.00000
    154     -15.3521      2.00000
    155     -15.3061      2.00000
    156     -15.2728      2.00000
    157     -15.2674      2.00000
    158     -15.2260      2.00000
    159     -15.2182      2.00000
    160     -15.2083      2.00000
    161     -15.2029      2.00000
    162     -15.1911      2.00000
    163     -15.1789      2.00000
    164     -15.1763      2.00000
    165     -15.1590      2.00000
    166     -15.1521      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1257      2.00000
    170     -15.0922      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0589      2.00000
    174     -15.0550      2.00000
    175     -15.0249      2.00000
    176     -14.9777      2.00000
    177     -14.9734      2.00000
    178     -14.9671      2.00000
    179     -14.9571      2.00000
    180     -14.9515      2.00000
    181     -14.9473      2.00000
    182     -14.9346      2.00000
    183     -14.9298      2.00000
    184     -14.9269      2.00000
    185     -14.8911      2.00000
    186     -14.8534      2.00000
    187     -14.8489      2.00000
    188     -14.8380      2.00000
    189     -14.8343      2.00000
    190     -14.8326      2.00000
    191     -14.8108      2.00000
    192     -14.7579      2.00000
    193     -14.7537      2.00000
    194     -14.7438      2.00000
    195     -14.7409      2.00000
    196     -14.5678      2.00000
    197     -14.5395      2.00000
    198     -14.4495      2.00000
    199      -6.5042      2.00000
    200      -5.5336      2.00000
    201      -5.2740      2.00000
    202      -5.2270      2.00000
    203      -5.1546      2.00000
    204      -5.1225      2.00000
    205      -4.9765      2.00000
    206      -4.9520      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9116      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7284      2.00000
    213      -4.6806      2.00000
    214      -4.6710      2.00000
    215      -4.6425      2.00000
    216      -4.5873      2.00000
    217      -4.5862      2.00000
    218      -3.5951      2.00000
    219      -3.3864      2.00000
    220      -3.3290      2.00000
    221      -3.2351      2.00000
    222      -3.1886      2.00000
    223      -3.0935      2.00000
    224      -3.0822      2.00000
    225      -3.0673      2.00000
    226      -3.0429      2.00000
    227      -3.0229      2.00000
    228      -3.0182      2.00000
    229      -2.9829      2.00000
    230      -2.9309      2.00000
    231      -2.9180      2.00000
    232      -2.8912      2.00000
    233      -2.8792      2.00000
    234      -2.8430      2.00000
    235      -2.8327      2.00000
    236      -2.8287      2.00000
    237      -2.8167      2.00000
    238      -2.8132      2.00000
    239      -2.7883      2.00000
    240      -2.7677      2.00000
    241      -2.7528      2.00000
    242      -2.7443      2.00000
    243      -2.7259      2.00000
    244      -2.7120      2.00000
    245      -2.6622      2.00000
    246      -2.6611      2.00000
    247      -2.6398      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6129      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5485      2.00000
    254      -2.5289      2.00000
    255      -2.5239      2.00000
    256      -2.5217      2.00000
    257      -2.4712      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.3610      2.00000
    262      -2.3540      2.00000
    263      -2.3491      2.00000
    264      -2.3414      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2941      2.00000
    268      -2.2918      2.00000
    269      -2.2914      2.00000
    270      -2.2123      2.00000
    271      -2.1937      2.00000
    272      -2.1897      2.00000
    273      -2.1657      2.00000
    274      -2.1640      2.00000
    275      -2.0864      2.00000
    276      -1.9364      2.00000
    277      -1.6291      2.00000
    278      -1.4617      2.00000
    279      -1.3567      2.00000
    280      -1.2837      2.00000
    281      -1.1397      2.00000
    282      -1.0625      2.00000
    283      -1.0427      2.00000
    284      -0.9988      2.00000
    285      -0.9457      2.00000
    286      -0.8987      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8404      2.00000
    290      -0.8249      2.00000
    291      -0.7974      2.00000
    292      -0.7486      2.00000
    293      -0.7268      2.00000
    294      -0.7126      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6325      2.00000
    298      -0.6199      2.00000
    299      -0.6062      2.00000
    300      -0.6000      2.00000
    301      -0.5793      2.00000
    302      -0.5747      2.00000
    303      -0.5380      2.00000
    304      -0.5229      2.00000
    305      -0.5174      2.00000
    306      -0.5143      2.00000
    307      -0.4557      2.00000
    308      -0.4433      2.00000
    309      -0.4286      2.00000
    310      -0.4183      2.00000
    311      -0.4069      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3850      2.00000
    315      -0.3773      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2926      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2502      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1780      2.00000
    327      -0.1692      2.00000
    328      -0.1279      2.00000
    329      -0.1166      2.00000
    330      -0.1117      2.00000
    331      -0.1052      2.00000
    332      -0.1012      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0337      2.00000
    336      -0.0143      2.00000
    337      -0.0024      2.00000
    338       0.0097      2.00000
    339       0.0934      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2010      2.00000
    347       0.2171      2.00000
    348       0.2237      2.00000
    349       0.2507      2.00000
    350       0.2573      2.00000
    351       0.2668      2.00000
    352       0.2908      2.00000
    353       0.3020      2.00000
    354       0.3171      2.00000
    355       0.3690      2.00000
    356       0.3757      2.00000
    357       0.3984      2.00000
    358       0.4024      2.00000
    359       0.4155      2.00000
    360       0.4301      2.00000
    361       0.4442      2.00000
    362       0.4468      2.00000
    363       0.5166      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6491      2.00000
    367       0.6502      2.00000
    368       0.7258      2.00000
    369       0.7772      2.00000
    370       0.8164      2.00000
    371       0.8480      2.00000
    372       0.8791      2.00000
    373       0.8894      2.00000
    374       0.9119      2.00000
    375       0.9494      2.00000
    376       0.9782      2.00000
    377       0.9885      2.00000
    378       1.0082      2.00000
    379       1.0329      2.00000
    380       1.0706      2.00000
    381       1.0981      2.00000
    382       1.1173      2.00000
    383       1.1349      2.00000
    384       1.1433      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2236      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2689      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3276      2.00000
    396       1.3384      2.00000
    397       1.3803      2.00000
    398       1.3931      2.00000
    399       1.4227      2.00000
    400       1.4388      2.00000
    401       1.4455      2.00000
    402       1.4576      2.00000
    403       1.4642      2.00000
    404       1.4702      2.00000
    405       1.4800      2.00000
    406       1.4987      2.00000
    407       1.5046      2.00000
    408       1.5396      2.00000
    409       1.5532      2.00000
    410       1.5580      2.00000
    411       1.5775      2.00000
    412       1.5831      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6497      2.00000
    416       1.6513      2.00000
    417       1.6636      2.00000
    418       1.6886      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7510      2.00000
    422       1.7846      2.00000
    423       1.8068      2.00000
    424       1.8125      2.00000
    425       1.8343      2.00000
    426       1.8794      2.00000
    427       1.9105      2.00000
    428       1.9156      2.00000
    429       1.9243      2.00000
    430       1.9911      2.00000
    431       1.9925      2.00000
    432       2.0125      2.00000
    433       6.8222      0.00000
    434       7.6217      0.00000
    435       7.7381      0.00000
    436       8.0487      0.00000
    437       8.1425      0.00000
    438       8.1870      0.00000
    439       8.2205      0.00000
    440       8.4045      0.00000
    441       8.4577      0.00000
    442       8.5035      0.00000
    443       8.5293      0.00000
    444       8.5560      0.00000
    445       8.5677      0.00000
    446       8.5737      0.00000
    447       8.6094      0.00000
    448       8.6670      0.00000
    449       8.6794      0.00000
    450       8.7111      0.00000
    451       8.7125      0.00000
    452       8.7475      0.00000
    453       8.7662      0.00000
    454       8.7749      0.00000
    455       8.8407      0.00000
    456       8.8445      0.00000
    457       8.8562      0.00000
    458       8.8650      0.00000
    459       8.9028      0.00000
    460       8.9320      0.00000
    461       8.9388      0.00000
    462       8.9533      0.00000
    463       8.9584      0.00000
    464       8.9798      0.00000
    465       8.9844      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0724      0.00000
    469       9.1146      0.00000
    470       9.1241      0.00000
    471       9.1422      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2353      0.00000
    477       9.2663      0.00000
    478       9.2755      0.00000
    479       9.2885      0.00000
    480       9.3074      0.00000
    481       9.3146      0.00000
    482       9.3201      0.00000
    483       9.3335      0.00000
    484       9.3489      0.00000
    485       9.3670      0.00000
    486       9.3869      0.00000
    487       9.4017      0.00000
    488       9.4268      0.00000
    489       9.4444      0.00000
    490       9.4533      0.00000
    491       9.4637      0.00000
    492       9.4779      0.00000
    493       9.4927      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5241      0.00000
    497       9.5359      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5915      0.00000
    501       9.6009      0.00000
    502       9.6252      0.00000
    503       9.6286      0.00000
    504       9.6504      0.00000
    505       9.6629      0.00000
    506       9.6781      0.00000
    507       9.6808      0.00000
    508       9.6949      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7352      0.00000
    512       9.7488      0.00000
    513       9.7632      0.00000
    514       9.7815      0.00000
    515       9.8016      0.00000
    516       9.8084      0.00000
    517       9.8147      0.00000
    518       9.8378      0.00000
    519       9.8578      0.00000
    520       9.8623      0.00000
    521       9.8763      0.00000
    522       9.8893      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2891      2.00000
      3     -36.2201      2.00000
      4     -36.1677      2.00000
      5     -36.1536      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8814      2.00000
     11     -35.8574      2.00000
     12     -35.8176      2.00000
     13     -35.7722      2.00000
     14     -35.7563      2.00000
     15     -35.7473      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6926      2.00000
     20     -35.6833      2.00000
     21     -35.6589      2.00000
     22     -35.5379      2.00000
     23     -35.5362      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4987      2.00000
     27     -35.4965      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4225      2.00000
     31     -18.8259      2.00000
     32     -18.6933      2.00000
     33     -18.5555      2.00000
     34     -18.3721      2.00000
     35     -18.3665      2.00000
     36     -18.3260      2.00000
     37     -18.3162      2.00000
     38     -18.2518      2.00000
     39     -18.2409      2.00000
     40     -18.1951      2.00000
     41     -18.1112      2.00000
     42     -18.1038      2.00000
     43     -18.0469      2.00000
     44     -18.0329      2.00000
     45     -18.0093      2.00000
     46     -17.9928      2.00000
     47     -17.9801      2.00000
     48     -17.9106      2.00000
     49     -17.8519      2.00000
     50     -17.6754      2.00000
     51     -17.6457      2.00000
     52     -17.5402      2.00000
     53     -17.5265      2.00000
     54     -17.5076      2.00000
     55     -17.4785      2.00000
     56     -17.4534      2.00000
     57     -17.3910      2.00000
     58     -17.3746      2.00000
     59     -17.3393      2.00000
     60     -17.3297      2.00000
     61     -17.3171      2.00000
     62     -17.3064      2.00000
     63     -17.2877      2.00000
     64     -17.2332      2.00000
     65     -17.2155      2.00000
     66     -17.2069      2.00000
     67     -17.2018      2.00000
     68     -17.1875      2.00000
     69     -17.1790      2.00000
     70     -17.1653      2.00000
     71     -17.1557      2.00000
     72     -17.1454      2.00000
     73     -17.1222      2.00000
     74     -17.1118      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0632      2.00000
     78     -17.0410      2.00000
     79     -17.0371      2.00000
     80     -17.0225      2.00000
     81     -17.0176      2.00000
     82     -17.0094      2.00000
     83     -16.9963      2.00000
     84     -16.9898      2.00000
     85     -16.9805      2.00000
     86     -16.9655      2.00000
     87     -16.9620      2.00000
     88     -16.9555      2.00000
     89     -16.9437      2.00000
     90     -16.9277      2.00000
     91     -16.9192      2.00000
     92     -16.9142      2.00000
     93     -16.8980      2.00000
     94     -16.8934      2.00000
     95     -16.8828      2.00000
     96     -16.8605      2.00000
     97     -16.8543      2.00000
     98     -16.8472      2.00000
     99     -16.8409      2.00000
    100     -16.8228      2.00000
    101     -16.8188      2.00000
    102     -16.8076      2.00000
    103     -16.8065      2.00000
    104     -16.7915      2.00000
    105     -16.7826      2.00000
    106     -16.7725      2.00000
    107     -16.7596      2.00000
    108     -16.7574      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7292      2.00000
    112     -16.7117      2.00000
    113     -16.7063      2.00000
    114     -16.7024      2.00000
    115     -16.6907      2.00000
    116     -16.6893      2.00000
    117     -16.6725      2.00000
    118     -16.6687      2.00000
    119     -16.6483      2.00000
    120     -16.6322      2.00000
    121     -16.6246      2.00000
    122     -16.6194      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5715      2.00000
    127     -16.5666      2.00000
    128     -16.5532      2.00000
    129     -16.5467      2.00000
    130     -16.5366      2.00000
    131     -16.5282      2.00000
    132     -16.4803      2.00000
    133     -16.4653      2.00000
    134     -16.4344      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3945      2.00000
    138     -16.3625      2.00000
    139     -16.3347      2.00000
    140     -15.8664      2.00000
    141     -15.7668      2.00000
    142     -15.7495      2.00000
    143     -15.6696      2.00000
    144     -15.5796      2.00000
    145     -15.5513      2.00000
    146     -15.5236      2.00000
    147     -15.4958      2.00000
    148     -15.4566      2.00000
    149     -15.4051      2.00000
    150     -15.3884      2.00000
    151     -15.3768      2.00000
    152     -15.3669      2.00000
    153     -15.3589      2.00000
    154     -15.3410      2.00000
    155     -15.3009      2.00000
    156     -15.2883      2.00000
    157     -15.2769      2.00000
    158     -15.2447      2.00000
    159     -15.2144      2.00000
    160     -15.2066      2.00000
    161     -15.2009      2.00000
    162     -15.1956      2.00000
    163     -15.1892      2.00000
    164     -15.1796      2.00000
    165     -15.1725      2.00000
    166     -15.1666      2.00000
    167     -15.1488      2.00000
    168     -15.1382      2.00000
    169     -15.1081      2.00000
    170     -15.0941      2.00000
    171     -15.0766      2.00000
    172     -15.0680      2.00000
    173     -15.0487      2.00000
    174     -15.0398      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9950      2.00000
    178     -14.9854      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9344      2.00000
    182     -14.9214      2.00000
    183     -14.9104      2.00000
    184     -14.8945      2.00000
    185     -14.8812      2.00000
    186     -14.8667      2.00000
    187     -14.8555      2.00000
    188     -14.8454      2.00000
    189     -14.8252      2.00000
    190     -14.8194      2.00000
    191     -14.7906      2.00000
    192     -14.7665      2.00000
    193     -14.7539      2.00000
    194     -14.7354      2.00000
    195     -14.7220      2.00000
    196     -14.5557      2.00000
    197     -14.5297      2.00000
    198     -14.4526      2.00000
    199      -6.5121      2.00000
    200      -5.4253      2.00000
    201      -5.3371      2.00000
    202      -5.2474      2.00000
    203      -5.0852      2.00000
    204      -5.0776      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9517      2.00000
    208      -4.9303      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7446      2.00000
    213      -4.6976      2.00000
    214      -4.6770      2.00000
    215      -4.6642      2.00000
    216      -4.6012      2.00000
    217      -4.5332      2.00000
    218      -3.7219      2.00000
    219      -3.4758      2.00000
    220      -3.3789      2.00000
    221      -3.2581      2.00000
    222      -3.2067      2.00000
    223      -3.1524      2.00000
    224      -3.1339      2.00000
    225      -3.1081      2.00000
    226      -3.0920      2.00000
    227      -3.0595      2.00000
    228      -3.0142      2.00000
    229      -3.0014      2.00000
    230      -2.9587      2.00000
    231      -2.9580      2.00000
    232      -2.9462      2.00000
    233      -2.9352      2.00000
    234      -2.9012      2.00000
    235      -2.8541      2.00000
    236      -2.8343      2.00000
    237      -2.7935      2.00000
    238      -2.7720      2.00000
    239      -2.7684      2.00000
    240      -2.7376      2.00000
    241      -2.7282      2.00000
    242      -2.7205      2.00000
    243      -2.7051      2.00000
    244      -2.6969      2.00000
    245      -2.6901      2.00000
    246      -2.6692      2.00000
    247      -2.6452      2.00000
    248      -2.6330      2.00000
    249      -2.6211      2.00000
    250      -2.5906      2.00000
    251      -2.5828      2.00000
    252      -2.5791      2.00000
    253      -2.5651      2.00000
    254      -2.5314      2.00000
    255      -2.5111      2.00000
    256      -2.4878      2.00000
    257      -2.4800      2.00000
    258      -2.4428      2.00000
    259      -2.4159      2.00000
    260      -2.3915      2.00000
    261      -2.3870      2.00000
    262      -2.3725      2.00000
    263      -2.3425      2.00000
    264      -2.3330      2.00000
    265      -2.2912      2.00000
    266      -2.2820      2.00000
    267      -2.2519      2.00000
    268      -2.2169      2.00000
    269      -2.2002      2.00000
    270      -2.1877      2.00000
    271      -2.1747      2.00000
    272      -2.1473      2.00000
    273      -2.1196      2.00000
    274      -2.0804      2.00000
    275      -2.0221      2.00000
    276      -1.9385      2.00000
    277      -1.6217      2.00000
    278      -1.4950      2.00000
    279      -1.2230      2.00000
    280      -1.1469      2.00000
    281      -1.0901      2.00000
    282      -1.0395      2.00000
    283      -1.0054      2.00000
    284      -0.9907      2.00000
    285      -0.9599      2.00000
    286      -0.8688      2.00000
    287      -0.8515      2.00000
    288      -0.8397      2.00000
    289      -0.8086      2.00000
    290      -0.7830      2.00000
    291      -0.7706      2.00000
    292      -0.7425      2.00000
    293      -0.7333      2.00000
    294      -0.7198      2.00000
    295      -0.6921      2.00000
    296      -0.6826      2.00000
    297      -0.6749      2.00000
    298      -0.6386      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5861      2.00000
    302      -0.5582      2.00000
    303      -0.5512      2.00000
    304      -0.5455      2.00000
    305      -0.5311      2.00000
    306      -0.4900      2.00000
    307      -0.4631      2.00000
    308      -0.4590      2.00000
    309      -0.4455      2.00000
    310      -0.4260      2.00000
    311      -0.4048      2.00000
    312      -0.3796      2.00000
    313      -0.3686      2.00000
    314      -0.3641      2.00000
    315      -0.3450      2.00000
    316      -0.3341      2.00000
    317      -0.3061      2.00000
    318      -0.3018      2.00000
    319      -0.2894      2.00000
    320      -0.2827      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2242      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1806      2.00000
    328      -0.1650      2.00000
    329      -0.1570      2.00000
    330      -0.1340      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0853      2.00000
    334      -0.0744      2.00000
    335      -0.0521      2.00000
    336      -0.0244      2.00000
    337       0.0015      2.00000
    338       0.0101      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0619      2.00000
    342       0.0765      2.00000
    343       0.0858      2.00000
    344       0.1213      2.00000
    345       0.1513      2.00000
    346       0.1754      2.00000
    347       0.2050      2.00000
    348       0.2141      2.00000
    349       0.2279      2.00000
    350       0.2344      2.00000
    351       0.2589      2.00000
    352       0.2793      2.00000
    353       0.3041      2.00000
    354       0.3311      2.00000
    355       0.3460      2.00000
    356       0.3790      2.00000
    357       0.4110      2.00000
    358       0.4224      2.00000
    359       0.4617      2.00000
    360       0.4754      2.00000
    361       0.4896      2.00000
    362       0.5317      2.00000
    363       0.5476      2.00000
    364       0.5585      2.00000
    365       0.6528      2.00000
    366       0.6723      2.00000
    367       0.6821      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7523      2.00000
    371       0.8302      2.00000
    372       0.8584      2.00000
    373       0.9074      2.00000
    374       0.9212      2.00000
    375       0.9739      2.00000
    376       1.0078      2.00000
    377       1.0138      2.00000
    378       1.0465      2.00000
    379       1.0545      2.00000
    380       1.0905      2.00000
    381       1.1055      2.00000
    382       1.1156      2.00000
    383       1.1589      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.2000      2.00000
    387       1.2204      2.00000
    388       1.2374      2.00000
    389       1.2526      2.00000
    390       1.2653      2.00000
    391       1.2730      2.00000
    392       1.2867      2.00000
    393       1.2896      2.00000
    394       1.3203      2.00000
    395       1.3375      2.00000
    396       1.3475      2.00000
    397       1.3681      2.00000
    398       1.3766      2.00000
    399       1.3994      2.00000
    400       1.4019      2.00000
    401       1.4155      2.00000
    402       1.4329      2.00000
    403       1.4439      2.00000
    404       1.4714      2.00000
    405       1.4722      2.00000
    406       1.4828      2.00000
    407       1.4987      2.00000
    408       1.5103      2.00000
    409       1.5141      2.00000
    410       1.5446      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6004      2.00000
    414       1.6128      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6523      2.00000
    419       1.6954      2.00000
    420       1.6988      2.00000
    421       1.7153      2.00000
    422       1.7462      2.00000
    423       1.7668      2.00000
    424       1.7867      2.00000
    425       1.8006      2.00000
    426       1.8229      2.00000
    427       1.8318      2.00000
    428       1.8780      2.00000
    429       1.9339      2.00000
    430       1.9683      2.00000
    431       1.9919      2.00000
    432       2.0465      2.00000
    433       7.2472      0.00000
    434       7.9434      0.00000
    435       8.0069      0.00000
    436       8.0740      0.00000
    437       8.0807      0.00000
    438       8.1598      0.00000
    439       8.2336      0.00000
    440       8.3524      0.00000
    441       8.4042      0.00000
    442       8.4402      0.00000
    443       8.4726      0.00000
    444       8.5155      0.00000
    445       8.5719      0.00000
    446       8.5958      0.00000
    447       8.6137      0.00000
    448       8.6283      0.00000
    449       8.6623      0.00000
    450       8.6710      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7691      0.00000
    454       8.7995      0.00000
    455       8.8186      0.00000
    456       8.8277      0.00000
    457       8.8636      0.00000
    458       8.8868      0.00000
    459       8.9081      0.00000
    460       8.9116      0.00000
    461       8.9508      0.00000
    462       8.9833      0.00000
    463       8.9979      0.00000
    464       9.0045      0.00000
    465       9.0307      0.00000
    466       9.0444      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1078      0.00000
    470       9.1236      0.00000
    471       9.1478      0.00000
    472       9.1634      0.00000
    473       9.1794      0.00000
    474       9.2038      0.00000
    475       9.2170      0.00000
    476       9.2292      0.00000
    477       9.2359      0.00000
    478       9.2574      0.00000
    479       9.2613      0.00000
    480       9.2712      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3303      0.00000
    484       9.3389      0.00000
    485       9.3642      0.00000
    486       9.3743      0.00000
    487       9.3967      0.00000
    488       9.4034      0.00000
    489       9.4137      0.00000
    490       9.4197      0.00000
    491       9.4377      0.00000
    492       9.4424      0.00000
    493       9.4640      0.00000
    494       9.4764      0.00000
    495       9.4997      0.00000
    496       9.5113      0.00000
    497       9.5280      0.00000
    498       9.5374      0.00000
    499       9.5515      0.00000
    500       9.5683      0.00000
    501       9.5760      0.00000
    502       9.6005      0.00000
    503       9.6069      0.00000
    504       9.6159      0.00000
    505       9.6238      0.00000
    506       9.6372      0.00000
    507       9.6432      0.00000
    508       9.6602      0.00000
    509       9.6773      0.00000
    510       9.6862      0.00000
    511       9.7045      0.00000
    512       9.7112      0.00000
    513       9.7123      0.00000
    514       9.7343      0.00000
    515       9.7676      0.00000
    516       9.7842      0.00000
    517       9.8066      0.00000
    518       9.8196      0.00000
    519       9.8405      0.00000
    520       9.8520      0.00000
    521       9.8551      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2891      2.00000
      3     -36.2201      2.00000
      4     -36.1677      2.00000
      5     -36.1536      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8814      2.00000
     11     -35.8574      2.00000
     12     -35.8176      2.00000
     13     -35.7722      2.00000
     14     -35.7563      2.00000
     15     -35.7473      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6926      2.00000
     20     -35.6833      2.00000
     21     -35.6589      2.00000
     22     -35.5379      2.00000
     23     -35.5362      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4987      2.00000
     27     -35.4965      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4225      2.00000
     31     -18.8330      2.00000
     32     -18.6502      2.00000
     33     -18.5982      2.00000
     34     -18.3745      2.00000
     35     -18.3616      2.00000
     36     -18.3269      2.00000
     37     -18.3084      2.00000
     38     -18.2620      2.00000
     39     -18.2258      2.00000
     40     -18.2076      2.00000
     41     -18.1161      2.00000
     42     -18.1029      2.00000
     43     -18.0396      2.00000
     44     -18.0281      2.00000
     45     -18.0159      2.00000
     46     -17.9927      2.00000
     47     -17.9834      2.00000
     48     -17.9155      2.00000
     49     -17.8493      2.00000
     50     -17.6553      2.00000
     51     -17.6285      2.00000
     52     -17.5732      2.00000
     53     -17.5256      2.00000
     54     -17.4876      2.00000
     55     -17.4677      2.00000
     56     -17.4352      2.00000
     57     -17.4222      2.00000
     58     -17.3938      2.00000
     59     -17.3584      2.00000
     60     -17.3326      2.00000
     61     -17.3152      2.00000
     62     -17.3000      2.00000
     63     -17.2686      2.00000
     64     -17.2226      2.00000
     65     -17.2204      2.00000
     66     -17.2130      2.00000
     67     -17.2093      2.00000
     68     -17.1934      2.00000
     69     -17.1835      2.00000
     70     -17.1695      2.00000
     71     -17.1638      2.00000
     72     -17.1320      2.00000
     73     -17.1200      2.00000
     74     -17.1021      2.00000
     75     -17.0789      2.00000
     76     -17.0688      2.00000
     77     -17.0558      2.00000
     78     -17.0442      2.00000
     79     -17.0350      2.00000
     80     -17.0260      2.00000
     81     -17.0131      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9866      2.00000
     85     -16.9746      2.00000
     86     -16.9686      2.00000
     87     -16.9648      2.00000
     88     -16.9600      2.00000
     89     -16.9519      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8928      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8544      2.00000
     98     -16.8436      2.00000
     99     -16.8419      2.00000
    100     -16.8254      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7909      2.00000
    104     -16.7890      2.00000
    105     -16.7849      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7546      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7343      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6876      2.00000
    117     -16.6791      2.00000
    118     -16.6601      2.00000
    119     -16.6444      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6136      2.00000
    123     -16.5935      2.00000
    124     -16.5925      2.00000
    125     -16.5763      2.00000
    126     -16.5680      2.00000
    127     -16.5641      2.00000
    128     -16.5520      2.00000
    129     -16.5459      2.00000
    130     -16.5369      2.00000
    131     -16.5271      2.00000
    132     -16.4888      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4292      2.00000
    136     -16.3987      2.00000
    137     -16.3952      2.00000
    138     -16.3616      2.00000
    139     -16.3343      2.00000
    140     -15.8615      2.00000
    141     -15.7607      2.00000
    142     -15.7297      2.00000
    143     -15.6877      2.00000
    144     -15.5952      2.00000
    145     -15.5610      2.00000
    146     -15.5350      2.00000
    147     -15.4966      2.00000
    148     -15.4375      2.00000
    149     -15.4075      2.00000
    150     -15.3926      2.00000
    151     -15.3826      2.00000
    152     -15.3763      2.00000
    153     -15.3469      2.00000
    154     -15.3278      2.00000
    155     -15.3160      2.00000
    156     -15.2866      2.00000
    157     -15.2665      2.00000
    158     -15.2390      2.00000
    159     -15.2210      2.00000
    160     -15.2137      2.00000
    161     -15.1976      2.00000
    162     -15.1950      2.00000
    163     -15.1835      2.00000
    164     -15.1776      2.00000
    165     -15.1733      2.00000
    166     -15.1612      2.00000
    167     -15.1579      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0960      2.00000
    171     -15.0762      2.00000
    172     -15.0672      2.00000
    173     -15.0472      2.00000
    174     -15.0397      2.00000
    175     -15.0259      2.00000
    176     -15.0036      2.00000
    177     -14.9977      2.00000
    178     -14.9892      2.00000
    179     -14.9743      2.00000
    180     -14.9581      2.00000
    181     -14.9336      2.00000
    182     -14.9228      2.00000
    183     -14.9100      2.00000
    184     -14.8923      2.00000
    185     -14.8876      2.00000
    186     -14.8659      2.00000
    187     -14.8545      2.00000
    188     -14.8397      2.00000
    189     -14.8283      2.00000
    190     -14.8201      2.00000
    191     -14.7891      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7350      2.00000
    195     -14.7230      2.00000
    196     -14.5560      2.00000
    197     -14.5294      2.00000
    198     -14.4526      2.00000
    199      -6.5100      2.00000
    200      -5.4232      2.00000
    201      -5.3092      2.00000
    202      -5.2921      2.00000
    203      -5.0865      2.00000
    204      -5.0738      2.00000
    205      -4.9863      2.00000
    206      -4.9622      2.00000
    207      -4.9569      2.00000
    208      -4.9352      2.00000
    209      -4.8801      2.00000
    210      -4.7984      2.00000
    211      -4.7887      2.00000
    212      -4.7485      2.00000
    213      -4.7025      2.00000
    214      -4.6736      2.00000
    215      -4.6636      2.00000
    216      -4.6018      2.00000
    217      -4.5339      2.00000
    218      -3.6670      2.00000
    219      -3.4855      2.00000
    220      -3.4005      2.00000
    221      -3.2741      2.00000
    222      -3.2482      2.00000
    223      -3.1942      2.00000
    224      -3.1389      2.00000
    225      -3.0890      2.00000
    226      -3.0678      2.00000
    227      -3.0469      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9728      2.00000
    231      -2.9640      2.00000
    232      -2.9565      2.00000
    233      -2.9178      2.00000
    234      -2.9073      2.00000
    235      -2.8600      2.00000
    236      -2.8251      2.00000
    237      -2.7995      2.00000
    238      -2.7908      2.00000
    239      -2.7663      2.00000
    240      -2.7354      2.00000
    241      -2.7274      2.00000
    242      -2.7203      2.00000
    243      -2.7105      2.00000
    244      -2.6989      2.00000
    245      -2.6899      2.00000
    246      -2.6843      2.00000
    247      -2.6486      2.00000
    248      -2.6230      2.00000
    249      -2.6169      2.00000
    250      -2.5873      2.00000
    251      -2.5745      2.00000
    252      -2.5667      2.00000
    253      -2.5529      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4925      2.00000
    257      -2.4747      2.00000
    258      -2.4436      2.00000
    259      -2.4169      2.00000
    260      -2.3872      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3415      2.00000
    264      -2.3274      2.00000
    265      -2.3067      2.00000
    266      -2.2814      2.00000
    267      -2.2493      2.00000
    268      -2.2168      2.00000
    269      -2.1974      2.00000
    270      -2.1833      2.00000
    271      -2.1749      2.00000
    272      -2.1430      2.00000
    273      -2.1215      2.00000
    274      -2.0831      2.00000
    275      -2.0193      2.00000
    276      -1.9401      2.00000
    277      -1.6217      2.00000
    278      -1.4523      2.00000
    279      -1.2246      2.00000
    280      -1.1654      2.00000
    281      -1.0979      2.00000
    282      -1.0685      2.00000
    283      -0.9972      2.00000
    284      -0.9887      2.00000
    285      -0.9579      2.00000
    286      -0.8746      2.00000
    287      -0.8529      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7681      2.00000
    292      -0.7442      2.00000
    293      -0.7382      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6429      2.00000
    299      -0.6315      2.00000
    300      -0.6211      2.00000
    301      -0.5988      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5370      2.00000
    306      -0.4923      2.00000
    307      -0.4773      2.00000
    308      -0.4513      2.00000
    309      -0.4489      2.00000
    310      -0.4217      2.00000
    311      -0.3904      2.00000
    312      -0.3860      2.00000
    313      -0.3802      2.00000
    314      -0.3624      2.00000
    315      -0.3388      2.00000
    316      -0.3224      2.00000
    317      -0.3067      2.00000
    318      -0.3006      2.00000
    319      -0.2841      2.00000
    320      -0.2779      2.00000
    321      -0.2677      2.00000
    322      -0.2418      2.00000
    323      -0.2351      2.00000
    324      -0.2253      2.00000
    325      -0.2125      2.00000
    326      -0.2046      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1170      2.00000
    332      -0.1147      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0155      2.00000
    337      -0.0056      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0498      2.00000
    341       0.0647      2.00000
    342       0.0730      2.00000
    343       0.0776      2.00000
    344       0.1373      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2079      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3062      2.00000
    354       0.3355      2.00000
    355       0.3415      2.00000
    356       0.3848      2.00000
    357       0.4055      2.00000
    358       0.4309      2.00000
    359       0.4496      2.00000
    360       0.4807      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5512      2.00000
    364       0.5606      2.00000
    365       0.6519      2.00000
    366       0.6813      2.00000
    367       0.6981      2.00000
    368       0.7097      2.00000
    369       0.7252      2.00000
    370       0.7510      2.00000
    371       0.8322      2.00000
    372       0.8600      2.00000
    373       0.9080      2.00000
    374       0.9497      2.00000
    375       0.9539      2.00000
    376       1.0014      2.00000
    377       1.0065      2.00000
    378       1.0402      2.00000
    379       1.0578      2.00000
    380       1.0911      2.00000
    381       1.1038      2.00000
    382       1.1283      2.00000
    383       1.1429      2.00000
    384       1.1508      2.00000
    385       1.1784      2.00000
    386       1.2149      2.00000
    387       1.2197      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2601      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3266      2.00000
    395       1.3345      2.00000
    396       1.3467      2.00000
    397       1.3742      2.00000
    398       1.3794      2.00000
    399       1.3874      2.00000
    400       1.4127      2.00000
    401       1.4173      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4542      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4948      2.00000
    408       1.5079      2.00000
    409       1.5208      2.00000
    410       1.5349      2.00000
    411       1.5560      2.00000
    412       1.5807      2.00000
    413       1.5916      2.00000
    414       1.6095      2.00000
    415       1.6219      2.00000
    416       1.6273      2.00000
    417       1.6464      2.00000
    418       1.6649      2.00000
    419       1.6873      2.00000
    420       1.7057      2.00000
    421       1.7221      2.00000
    422       1.7476      2.00000
    423       1.7622      2.00000
    424       1.7878      2.00000
    425       1.8041      2.00000
    426       1.8224      2.00000
    427       1.8328      2.00000
    428       1.8774      2.00000
    429       1.9333      2.00000
    430       1.9686      2.00000
    431       1.9903      2.00000
    432       2.0455      2.00000
    433       7.2544      0.00000
    434       7.8713      0.00000
    435       8.0151      0.00000
    436       8.0964      0.00000
    437       8.1029      0.00000
    438       8.1416      0.00000
    439       8.2886      0.00000
    440       8.3783      0.00000
    441       8.3861      0.00000
    442       8.4404      0.00000
    443       8.4654      0.00000
    444       8.5053      0.00000
    445       8.5342      0.00000
    446       8.5802      0.00000
    447       8.6313      0.00000
    448       8.6461      0.00000
    449       8.6790      0.00000
    450       8.7105      0.00000
    451       8.7438      0.00000
    452       8.7476      0.00000
    453       8.7567      0.00000
    454       8.7796      0.00000
    455       8.8205      0.00000
    456       8.8413      0.00000
    457       8.8727      0.00000
    458       8.8908      0.00000
    459       8.9153      0.00000
    460       8.9222      0.00000
    461       8.9393      0.00000
    462       8.9467      0.00000
    463       8.9897      0.00000
    464       9.0086      0.00000
    465       9.0363      0.00000
    466       9.0372      0.00000
    467       9.0614      0.00000
    468       9.0832      0.00000
    469       9.1056      0.00000
    470       9.1241      0.00000
    471       9.1385      0.00000
    472       9.1455      0.00000
    473       9.1656      0.00000
    474       9.1802      0.00000
    475       9.1956      0.00000
    476       9.2185      0.00000
    477       9.2285      0.00000
    478       9.2502      0.00000
    479       9.2733      0.00000
    480       9.2880      0.00000
    481       9.2980      0.00000
    482       9.3064      0.00000
    483       9.3276      0.00000
    484       9.3425      0.00000
    485       9.3605      0.00000
    486       9.3645      0.00000
    487       9.3810      0.00000
    488       9.3836      0.00000
    489       9.4040      0.00000
    490       9.4219      0.00000
    491       9.4386      0.00000
    492       9.4464      0.00000
    493       9.4634      0.00000
    494       9.4951      0.00000
    495       9.5052      0.00000
    496       9.5205      0.00000
    497       9.5280      0.00000
    498       9.5547      0.00000
    499       9.5557      0.00000
    500       9.5617      0.00000
    501       9.5767      0.00000
    502       9.5911      0.00000
    503       9.5968      0.00000
    504       9.6128      0.00000
    505       9.6269      0.00000
    506       9.6337      0.00000
    507       9.6400      0.00000
    508       9.6522      0.00000
    509       9.6710      0.00000
    510       9.6925      0.00000
    511       9.6951      0.00000
    512       9.7171      0.00000
    513       9.7236      0.00000
    514       9.7419      0.00000
    515       9.7574      0.00000
    516       9.7727      0.00000
    517       9.8142      0.00000
    518       9.8263      0.00000
    519       9.8448      0.00000
    520       9.8591      0.00000
    521       9.8605      0.00000
    522       9.8848      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2891      2.00000
      3     -36.2201      2.00000
      4     -36.1677      2.00000
      5     -36.1536      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9535      2.00000
      9     -35.8966      2.00000
     10     -35.8814      2.00000
     11     -35.8574      2.00000
     12     -35.8176      2.00000
     13     -35.7722      2.00000
     14     -35.7563      2.00000
     15     -35.7473      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7171      2.00000
     19     -35.6926      2.00000
     20     -35.6833      2.00000
     21     -35.6589      2.00000
     22     -35.5379      2.00000
     23     -35.5362      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4987      2.00000
     27     -35.4965      2.00000
     28     -35.4327      2.00000
     29     -35.4301      2.00000
     30     -35.4225      2.00000
     31     -18.8102      2.00000
     32     -18.6550      2.00000
     33     -18.6134      2.00000
     34     -18.3793      2.00000
     35     -18.3702      2.00000
     36     -18.3343      2.00000
     37     -18.2940      2.00000
     38     -18.2694      2.00000
     39     -18.2380      2.00000
     40     -18.2055      2.00000
     41     -18.1133      2.00000
     42     -18.1005      2.00000
     43     -18.0397      2.00000
     44     -18.0371      2.00000
     45     -18.0174      2.00000
     46     -17.9971      2.00000
     47     -17.9776      2.00000
     48     -17.9081      2.00000
     49     -17.8508      2.00000
     50     -17.6720      2.00000
     51     -17.5783      2.00000
     52     -17.5543      2.00000
     53     -17.5282      2.00000
     54     -17.5200      2.00000
     55     -17.4827      2.00000
     56     -17.4123      2.00000
     57     -17.3971      2.00000
     58     -17.3759      2.00000
     59     -17.3514      2.00000
     60     -17.3347      2.00000
     61     -17.3189      2.00000
     62     -17.3141      2.00000
     63     -17.2883      2.00000
     64     -17.2379      2.00000
     65     -17.2146      2.00000
     66     -17.2135      2.00000
     67     -17.2067      2.00000
     68     -17.1910      2.00000
     69     -17.1754      2.00000
     70     -17.1745      2.00000
     71     -17.1614      2.00000
     72     -17.1375      2.00000
     73     -17.1262      2.00000
     74     -17.1118      2.00000
     75     -17.0855      2.00000
     76     -17.0734      2.00000
     77     -17.0634      2.00000
     78     -17.0414      2.00000
     79     -17.0348      2.00000
     80     -17.0212      2.00000
     81     -17.0140      2.00000
     82     -17.0090      2.00000
     83     -16.9979      2.00000
     84     -16.9826      2.00000
     85     -16.9714      2.00000
     86     -16.9649      2.00000
     87     -16.9541      2.00000
     88     -16.9535      2.00000
     89     -16.9467      2.00000
     90     -16.9293      2.00000
     91     -16.9236      2.00000
     92     -16.9156      2.00000
     93     -16.9021      2.00000
     94     -16.8946      2.00000
     95     -16.8844      2.00000
     96     -16.8649      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8350      2.00000
    100     -16.8281      2.00000
    101     -16.8213      2.00000
    102     -16.8036      2.00000
    103     -16.7922      2.00000
    104     -16.7858      2.00000
    105     -16.7786      2.00000
    106     -16.7749      2.00000
    107     -16.7681      2.00000
    108     -16.7632      2.00000
    109     -16.7419      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6973      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6699      2.00000
    119     -16.6487      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.6144      2.00000
    123     -16.5956      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5693      2.00000
    127     -16.5642      2.00000
    128     -16.5497      2.00000
    129     -16.5432      2.00000
    130     -16.5395      2.00000
    131     -16.5306      2.00000
    132     -16.4827      2.00000
    133     -16.4661      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3987      2.00000
    137     -16.3979      2.00000
    138     -16.3629      2.00000
    139     -16.3336      2.00000
    140     -15.8828      2.00000
    141     -15.7438      2.00000
    142     -15.7260      2.00000
    143     -15.6800      2.00000
    144     -15.5913      2.00000
    145     -15.5619      2.00000
    146     -15.5456      2.00000
    147     -15.4763      2.00000
    148     -15.4551      2.00000
    149     -15.4094      2.00000
    150     -15.4089      2.00000
    151     -15.3686      2.00000
    152     -15.3575      2.00000
    153     -15.3430      2.00000
    154     -15.3338      2.00000
    155     -15.3226      2.00000
    156     -15.2897      2.00000
    157     -15.2737      2.00000
    158     -15.2403      2.00000
    159     -15.2179      2.00000
    160     -15.2069      2.00000
    161     -15.2022      2.00000
    162     -15.1955      2.00000
    163     -15.1898      2.00000
    164     -15.1743      2.00000
    165     -15.1701      2.00000
    166     -15.1663      2.00000
    167     -15.1607      2.00000
    168     -15.1310      2.00000
    169     -15.1096      2.00000
    170     -15.0926      2.00000
    171     -15.0817      2.00000
    172     -15.0684      2.00000
    173     -15.0467      2.00000
    174     -15.0420      2.00000
    175     -15.0240      2.00000
    176     -15.0071      2.00000
    177     -14.9961      2.00000
    178     -14.9825      2.00000
    179     -14.9770      2.00000
    180     -14.9578      2.00000
    181     -14.9338      2.00000
    182     -14.9207      2.00000
    183     -14.9133      2.00000
    184     -14.8893      2.00000
    185     -14.8865      2.00000
    186     -14.8637      2.00000
    187     -14.8563      2.00000
    188     -14.8454      2.00000
    189     -14.8246      2.00000
    190     -14.8193      2.00000
    191     -14.7905      2.00000
    192     -14.7664      2.00000
    193     -14.7550      2.00000
    194     -14.7355      2.00000
    195     -14.7239      2.00000
    196     -14.5553      2.00000
    197     -14.5289      2.00000
    198     -14.4531      2.00000
    199      -6.5049      2.00000
    200      -5.4326      2.00000
    201      -5.3420      2.00000
    202      -5.2445      2.00000
    203      -5.0813      2.00000
    204      -5.0780      2.00000
    205      -4.9861      2.00000
    206      -4.9706      2.00000
    207      -4.9646      2.00000
    208      -4.9330      2.00000
    209      -4.8772      2.00000
    210      -4.7977      2.00000
    211      -4.7912      2.00000
    212      -4.7478      2.00000
    213      -4.7071      2.00000
    214      -4.6737      2.00000
    215      -4.6594      2.00000
    216      -4.5990      2.00000
    217      -4.5348      2.00000
    218      -3.6678      2.00000
    219      -3.4423      2.00000
    220      -3.3966      2.00000
    221      -3.2773      2.00000
    222      -3.2400      2.00000
    223      -3.1622      2.00000
    224      -3.1059      2.00000
    225      -3.1001      2.00000
    226      -3.0810      2.00000
    227      -3.0777      2.00000
    228      -3.0131      2.00000
    229      -2.9964      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9273      2.00000
    233      -2.9178      2.00000
    234      -2.9018      2.00000
    235      -2.8661      2.00000
    236      -2.8280      2.00000
    237      -2.8143      2.00000
    238      -2.7824      2.00000
    239      -2.7603      2.00000
    240      -2.7479      2.00000
    241      -2.7460      2.00000
    242      -2.7261      2.00000
    243      -2.7152      2.00000
    244      -2.7041      2.00000
    245      -2.6958      2.00000
    246      -2.6677      2.00000
    247      -2.6600      2.00000
    248      -2.6310      2.00000
    249      -2.6143      2.00000
    250      -2.5917      2.00000
    251      -2.5783      2.00000
    252      -2.5639      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5105      2.00000
    256      -2.4899      2.00000
    257      -2.4757      2.00000
    258      -2.4406      2.00000
    259      -2.4139      2.00000
    260      -2.3971      2.00000
    261      -2.3855      2.00000
    262      -2.3737      2.00000
    263      -2.3400      2.00000
    264      -2.3342      2.00000
    265      -2.2971      2.00000
    266      -2.2811      2.00000
    267      -2.2521      2.00000
    268      -2.2209      2.00000
    269      -2.2016      2.00000
    270      -2.1848      2.00000
    271      -2.1807      2.00000
    272      -2.1461      2.00000
    273      -2.1191      2.00000
    274      -2.0781      2.00000
    275      -2.0165      2.00000
    276      -1.9389      2.00000
    277      -1.6227      2.00000
    278      -1.5207      2.00000
    279      -1.2278      2.00000
    280      -1.1339      2.00000
    281      -1.0892      2.00000
    282      -1.0427      2.00000
    283      -0.9771      2.00000
    284      -0.9696      2.00000
    285      -0.9536      2.00000
    286      -0.9079      2.00000
    287      -0.8691      2.00000
    288      -0.8209      2.00000
    289      -0.8051      2.00000
    290      -0.7867      2.00000
    291      -0.7674      2.00000
    292      -0.7620      2.00000
    293      -0.7216      2.00000
    294      -0.7159      2.00000
    295      -0.6950      2.00000
    296      -0.6836      2.00000
    297      -0.6752      2.00000
    298      -0.6498      2.00000
    299      -0.6288      2.00000
    300      -0.6228      2.00000
    301      -0.6090      2.00000
    302      -0.5575      2.00000
    303      -0.5485      2.00000
    304      -0.5363      2.00000
    305      -0.5201      2.00000
    306      -0.4909      2.00000
    307      -0.4694      2.00000
    308      -0.4572      2.00000
    309      -0.4451      2.00000
    310      -0.4241      2.00000
    311      -0.3811      2.00000
    312      -0.3797      2.00000
    313      -0.3749      2.00000
    314      -0.3575      2.00000
    315      -0.3474      2.00000
    316      -0.3202      2.00000
    317      -0.3099      2.00000
    318      -0.2966      2.00000
    319      -0.2887      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2491      2.00000
    323      -0.2380      2.00000
    324      -0.2244      2.00000
    325      -0.2138      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1668      2.00000
    329      -0.1397      2.00000
    330      -0.1297      2.00000
    331      -0.1236      2.00000
    332      -0.1130      2.00000
    333      -0.0879      2.00000
    334      -0.0644      2.00000
    335      -0.0590      2.00000
    336      -0.0132      2.00000
    337       0.0061      2.00000
    338       0.0109      2.00000
    339       0.0272      2.00000
    340       0.0476      2.00000
    341       0.0756      2.00000
    342       0.0818      2.00000
    343       0.0871      2.00000
    344       0.1213      2.00000
    345       0.1591      2.00000
    346       0.1679      2.00000
    347       0.1992      2.00000
    348       0.2142      2.00000
    349       0.2222      2.00000
    350       0.2430      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3026      2.00000
    354       0.3361      2.00000
    355       0.3484      2.00000
    356       0.3844      2.00000
    357       0.4066      2.00000
    358       0.4244      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6509      2.00000
    366       0.6549      2.00000
    367       0.6802      2.00000
    368       0.7069      2.00000
    369       0.7233      2.00000
    370       0.8068      2.00000
    371       0.8276      2.00000
    372       0.8676      2.00000
    373       0.9085      2.00000
    374       0.9187      2.00000
    375       0.9556      2.00000
    376       0.9968      2.00000
    377       1.0218      2.00000
    378       1.0468      2.00000
    379       1.0505      2.00000
    380       1.0758      2.00000
    381       1.0879      2.00000
    382       1.1045      2.00000
    383       1.1461      2.00000
    384       1.1728      2.00000
    385       1.1962      2.00000
    386       1.2092      2.00000
    387       1.2252      2.00000
    388       1.2422      2.00000
    389       1.2487      2.00000
    390       1.2572      2.00000
    391       1.2731      2.00000
    392       1.2826      2.00000
    393       1.2935      2.00000
    394       1.3269      2.00000
    395       1.3404      2.00000
    396       1.3478      2.00000
    397       1.3737      2.00000
    398       1.3935      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4174      2.00000
    402       1.4314      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5095      2.00000
    408       1.5146      2.00000
    409       1.5227      2.00000
    410       1.5334      2.00000
    411       1.5567      2.00000
    412       1.5744      2.00000
    413       1.5981      2.00000
    414       1.6094      2.00000
    415       1.6161      2.00000
    416       1.6250      2.00000
    417       1.6463      2.00000
    418       1.6657      2.00000
    419       1.6926      2.00000
    420       1.7006      2.00000
    421       1.7142      2.00000
    422       1.7373      2.00000
    423       1.7667      2.00000
    424       1.7813      2.00000
    425       1.8055      2.00000
    426       1.8217      2.00000
    427       1.8391      2.00000
    428       1.8724      2.00000
    429       1.9343      2.00000
    430       1.9686      2.00000
    431       1.9919      2.00000
    432       2.0458      2.00000
    433       7.2094      0.00000
    434       7.9334      0.00000
    435       7.9906      0.00000
    436       8.0610      0.00000
    437       8.1158      0.00000
    438       8.1380      0.00000
    439       8.2736      0.00000
    440       8.3361      0.00000
    441       8.4027      0.00000
    442       8.4706      0.00000
    443       8.4900      0.00000
    444       8.5119      0.00000
    445       8.5643      0.00000
    446       8.6007      0.00000
    447       8.6093      0.00000
    448       8.6368      0.00000
    449       8.6660      0.00000
    450       8.6946      0.00000
    451       8.7136      0.00000
    452       8.7409      0.00000
    453       8.7695      0.00000
    454       8.7994      0.00000
    455       8.8267      0.00000
    456       8.8436      0.00000
    457       8.8554      0.00000
    458       8.8786      0.00000
    459       8.8988      0.00000
    460       8.9440      0.00000
    461       8.9581      0.00000
    462       8.9751      0.00000
    463       8.9953      0.00000
    464       9.0166      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0554      0.00000
    468       9.0963      0.00000
    469       9.1127      0.00000
    470       9.1417      0.00000
    471       9.1500      0.00000
    472       9.1635      0.00000
    473       9.1878      0.00000
    474       9.1980      0.00000
    475       9.2147      0.00000
    476       9.2248      0.00000
    477       9.2351      0.00000
    478       9.2407      0.00000
    479       9.2553      0.00000
    480       9.2643      0.00000
    481       9.2969      0.00000
    482       9.3080      0.00000
    483       9.3347      0.00000
    484       9.3444      0.00000
    485       9.3583      0.00000
    486       9.3677      0.00000
    487       9.3735      0.00000
    488       9.3890      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4317      0.00000
    492       9.4348      0.00000
    493       9.4655      0.00000
    494       9.4769      0.00000
    495       9.4940      0.00000
    496       9.5217      0.00000
    497       9.5391      0.00000
    498       9.5493      0.00000
    499       9.5685      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5984      0.00000
    503       9.6019      0.00000
    504       9.6151      0.00000
    505       9.6274      0.00000
    506       9.6482      0.00000
    507       9.6564      0.00000
    508       9.6639      0.00000
    509       9.6858      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7165      0.00000
    513       9.7229      0.00000
    514       9.7408      0.00000
    515       9.7623      0.00000
    516       9.7802      0.00000
    517       9.7984      0.00000
    518       9.8087      0.00000
    519       9.8259      0.00000
    520       9.8530      0.00000
    521       9.8611      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.21395-16756.55369-15822.32274     4.79151     1.21453   -50.79053
  Hartree  5566.05162  5664.12089  6099.16435     4.08839     3.95087   -25.19833
  E(xc)   -4054.09917 -4053.40730 -4049.03955     0.13958    -0.23898    -0.10230
  Local   -1895.40176 -2172.73743 -3467.44993    -5.28272   -10.60946    70.94790
  n-local -2183.68796 -2182.96424 -2200.11962     0.16702     1.03838    -0.85270
  augment  1164.24708  1163.48285  1164.41982    -0.28145     0.17803     0.47010
  Kinetic 15141.74736 15124.43075 15062.55882    -6.10756     3.18456     5.36975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45330   -49.72468   -48.88537    -2.48524    -1.28206    -0.15610
  in kB     -47.38117   -48.62443   -47.80368    -2.43025    -1.25370    -0.15265
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.119E-03 -.129E-03 0.166E-03
   0.973E+02 0.559E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.199E+02 -.825E+01 0.266E+02   0.308E-03 0.481E-03 -.111E-03
   0.107E+03 0.796E+01 0.912E+02   -.125E+03 0.226E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.780E-03 -.143E-03 -.262E-03
   -.889E+02 0.413E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   0.167E-03 0.109E-03 -.124E-05
   -.113E+03 0.366E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.887E+01 -.272E+02   0.370E-03 0.292E-04 0.397E-03
   -.902E+02 -.998E+00 -.994E+02   0.107E+03 -.959E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.366E-04 -.133E-03 -.360E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.927E+00 0.199E+02 0.265E+02   -.508E-04 -.770E-04 0.864E-04
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.330E+01 0.205E+02 0.272E+02   -.485E-03 0.144E-03 -.255E-03
   -.649E+02 0.898E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.603E+00 0.201E+02 0.250E+02   0.834E-03 -.722E-05 -.992E-04
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.105E+01 -.196E+02 -.266E+02   -.442E-03 0.343E-04 0.127E-04
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.327E+01 -.207E+02 -.275E+02   -.621E-04 0.113E-03 0.363E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.394E+00 -.197E+02 -.275E+02   -.866E-04 -.340E-03 -.700E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.127E-03 -.308E-03 0.290E-03
   -.362E+02 -.838E+02 0.994E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.932E+01 0.279E+02   0.102E-03 0.319E-03 -.116E-03
   -.436E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.817E+01 0.266E+02   -.160E-03 0.178E-04 -.218E-03
   0.413E+02 0.695E+02 -.103E+03   -.584E+02 -.770E+02 0.130E+03   0.171E+02 0.752E+01 -.271E+02   0.110E-03 -.370E-03 0.137E-03
   0.560E+02 0.713E+02 -.990E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.645E+01 -.289E+02   0.103E-03 0.113E-02 0.107E-02
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.845E+02 0.129E+03   0.173E+02 0.849E+01 -.279E+02   -.109E-04 0.135E-03 -.364E-03
   -.912E+02 -.552E+01 0.101E+03   0.108E+03 -.373E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   0.102E-03 0.380E-04 0.259E-03
   -.996E+02 -.108E+01 0.988E+02   0.116E+03 -.845E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.256E-04 -.635E-04 0.317E-03
   -.910E+02 -.126E+01 0.104E+03   0.108E+03 -.837E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.548E-03 -.667E-04 -.420E-03
   0.856E+02 0.112E+01 -.102E+03   -.102E+03 0.941E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.111E-03 0.967E-06 0.304E-03
   0.904E+02 0.215E+01 -.919E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.369E-03 0.172E-03 -.437E-04
   0.843E+02 0.657E+01 -.101E+03   -.100E+03 0.326E+01 0.129E+03   0.161E+02 -.984E+01 -.282E+02   -.112E-03 -.300E-03 -.506E-03
   0.514E+02 -.781E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.701E-01 -.199E+02 0.272E+02   -.424E-03 -.138E-03 0.448E-03
   0.573E+02 -.829E+02 0.995E+02   -.573E+02 0.103E+03 -.128E+03   0.350E-02 -.196E+02 0.283E+02   0.151E-03 0.249E-03 -.567E-06
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.192E+00 -.196E+02 0.265E+02   0.384E-03 -.217E-03 -.489E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.301E-03 -.120E-03 0.591E-03
   -.513E+02 0.811E+02 -.843E+02   0.484E+02 -.101E+03 0.110E+03   0.290E+01 0.196E+02 -.254E+02   0.231E-03 -.156E-03 0.129E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.729E+00 0.200E+02 -.280E+02   0.170E-03 -.320E-03 -.220E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.523E-04 -.217E-03 0.218E-03
   0.525E+02 0.624E+02 0.109E+03   -.677E+02 -.718E+02 -.135E+03   0.152E+02 0.942E+01 0.261E+02   0.982E-04 -.221E-04 0.102E-02
   0.470E+02 0.816E+02 0.988E+02   -.643E+02 -.921E+02 -.125E+03   0.174E+02 0.104E+02 0.258E+02   -.857E-04 -.152E-03 -.549E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   -.415E-04 -.280E-03 0.100E-03
   -.496E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.901E+01 -.255E+02   -.544E-04 -.136E-03 -.244E-03
   -.416E+02 -.850E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.138E-03 0.102E-02 -.484E-03
   -.643E+02 -.237E+02 -.193E+01   0.901E+02 0.429E+02 0.236E+01   -.258E+02 -.192E+02 -.425E+00   -.428E-03 -.240E-03 0.233E-03
   -.730E+02 -.269E+02 -.123E+02   0.989E+02 0.459E+02 0.139E+02   -.259E+02 -.190E+02 -.153E+01   0.199E-03 -.371E-03 -.646E-04
   -.625E+02 -.251E+02 -.793E+00   0.885E+02 0.443E+02 0.140E+01   -.260E+02 -.191E+02 -.606E+00   0.761E-05 -.599E-04 -.110E-03
   0.616E+02 0.240E+02 0.228E+01   -.874E+02 -.430E+02 -.285E+01   0.258E+02 0.190E+02 0.571E+00   -.281E-03 -.258E-03 0.202E-03
   0.743E+02 0.192E+02 0.103E+00   -.979E+02 -.410E+02 -.530E+00   0.236E+02 0.218E+02 0.424E+00   0.423E-03 -.738E-03 0.279E-03
   0.651E+02 0.229E+02 0.425E+01   -.908E+02 -.419E+02 -.439E+01   0.257E+02 0.191E+02 0.136E+00   0.727E-04 0.653E-04 -.578E-03
   0.524E+02 -.415E+02 -.172E+01   -.820E+02 0.542E+02 0.191E+01   0.295E+02 -.127E+02 -.188E+00   0.138E-03 -.951E-04 0.171E-03
   0.534E+02 -.371E+02 -.581E+01   -.828E+02 0.508E+02 0.563E+01   0.294E+02 -.137E+02 0.189E+00   0.184E-03 -.391E-03 -.569E-04
   0.506E+02 -.522E+02 0.144E+01   -.799E+02 0.650E+02 -.829E+00   0.293E+02 -.129E+02 -.609E+00   -.133E-03 0.507E-04 -.353E-03
   -.525E+02 0.459E+02 0.165E+01   0.818E+02 -.586E+02 -.194E+01   -.293E+02 0.127E+02 0.287E+00   0.164E-04 0.927E-05 0.132E-03
   -.589E+02 0.230E+02 0.597E+01   0.895E+02 -.346E+02 -.652E+01   -.307E+02 0.116E+02 0.552E+00   0.858E-03 -.160E-03 0.375E-03
   -.523E+02 0.421E+02 0.352E+01   0.818E+02 -.550E+02 -.355E+01   -.294E+02 0.128E+02 0.270E-01   -.319E-03 -.894E-04 -.363E-03
   0.115E+02 0.665E+02 0.448E+01   -.778E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.404E+00   -.206E-03 -.210E-03 0.230E-03
   0.120E+02 0.705E+02 0.382E+01   -.761E+01 -.102E+03 -.462E+01   -.437E+01 0.317E+02 0.808E+00   -.429E-03 0.794E-04 -.100E-03
   0.913E+01 0.709E+02 0.123E+02   -.542E+01 -.103E+03 -.130E+02   -.372E+01 0.320E+02 0.674E+00   -.248E-03 -.324E-03 -.326E-03
   -.954E+01 -.691E+02 -.709E+01   0.607E+01 0.101E+03 0.780E+01   0.346E+01 -.320E+02 -.711E+00   -.178E-03 -.519E-04 0.154E-03
   0.149E+02 -.557E+02 -.546E+01   -.224E+02 0.869E+02 0.568E+01   0.751E+01 -.312E+02 -.227E+00   0.139E-03 0.325E-03 0.333E-03
   -.112E+02 -.658E+02 -.337E+01   0.741E+01 0.976E+02 0.414E+01   0.374E+01 -.318E+02 -.762E+00   0.322E-04 -.460E-03 -.459E-03
   -.860E+02 0.133E+02 0.624E+01   0.114E+03 0.148E+01 -.735E+01   -.285E+02 -.148E+02 0.110E+01   -.488E-03 -.196E-03 0.349E-03
   -.843E+02 0.817E+01 0.171E+02   0.112E+03 0.724E+01 -.202E+02   -.282E+02 -.154E+02 0.305E+01   0.461E-04 0.222E-03 -.180E-03
   -.875E+02 0.177E+02 0.639E+01   0.116E+03 -.283E+01 -.713E+01   -.285E+02 -.149E+02 0.733E+00   0.199E-03 -.368E-03 -.411E-03
   0.864E+02 -.133E+02 -.437E+01   -.115E+03 -.138E+01 0.424E+01   0.286E+02 0.147E+02 0.133E+00   -.419E-03 -.637E-04 0.171E-03
   0.669E+02 0.104E+02 -.217E+02   -.931E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.238E+01   -.229E-03 -.326E-03 0.716E-03
   0.853E+02 -.122E+02 0.191E+01   -.114E+03 -.261E+01 -.189E+01   0.285E+02 0.148E+02 -.226E-01   -.900E-04 -.228E-03 -.618E-03
   0.318E+02 -.810E+02 0.524E+01   -.588E+02 0.983E+02 -.627E+01   0.270E+02 -.172E+02 0.103E+01   -.160E-03 -.866E-04 0.400E-03
   0.304E+02 -.793E+02 0.632E+01   -.576E+02 0.965E+02 -.872E+01   0.272E+02 -.172E+02 0.240E+01   0.453E-03 -.364E-03 -.159E-03
   0.322E+02 -.869E+02 0.486E+01   -.595E+02 0.104E+03 -.547E+01   0.273E+02 -.175E+02 0.606E+00   0.302E-03 0.221E-03 -.337E-03
   -.330E+02 0.821E+02 -.248E+01   0.602E+02 -.995E+02 0.207E+01   -.271E+02 0.175E+02 0.405E+00   -.450E-03 -.114E-03 0.227E-03
   -.559E+02 0.514E+02 -.179E+01   0.841E+02 -.649E+02 0.272E+01   -.282E+02 0.134E+02 -.934E+00   0.515E-03 -.197E-03 0.583E-03
   -.322E+02 0.799E+02 0.124E+01   0.592E+02 -.972E+02 -.120E+01   -.271E+02 0.172E+02 -.397E-01   -.268E-03 0.244E-03 -.715E-03
   0.548E+02 0.674E+02 -.300E+01   -.562E+02 -.995E+02 0.314E+01   0.140E+01 0.320E+02 -.139E+00   0.166E-03 -.130E-03 0.434E-03
   0.640E+02 0.689E+02 -.923E+01   -.663E+02 -.101E+03 0.939E+01   0.234E+01 0.321E+02 -.162E+00   0.333E-04 -.280E-03 -.419E-03
   0.531E+02 0.641E+02 -.104E+02   -.543E+02 -.961E+02 0.124E+02   0.126E+01 0.320E+02 -.205E+01   -.381E-03 0.113E-03 -.213E-04
   -.518E+02 -.672E+02 0.937E+01   0.531E+02 0.992E+02 -.115E+02   -.132E+01 -.320E+02 0.209E+01   0.288E-03 -.184E-03 0.205E-03
   -.410E+02 -.669E+02 0.247E+02   0.413E+02 0.989E+02 -.302E+02   -.283E+00 -.320E+02 0.542E+01   -.269E-04 0.130E-02 -.251E-04
   -.547E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.121E+02   -.143E+01 -.321E+02 0.129E+01   -.157E-03 -.496E-03 -.851E-03
   -.684E-01 0.213E+00 0.310E+02   0.242E+00 0.253E+00 -.639E+02   -.176E+00 -.468E+00 0.329E+02   -.960E-04 -.154E-03 0.421E-03
   -.331E+01 -.275E+01 0.197E+02   0.524E+01 0.733E+01 -.526E+02   -.192E+01 -.458E+01 0.328E+02   0.476E-03 0.725E-03 -.673E-03
   0.222E+01 0.269E+01 0.517E+02   -.204E+01 -.199E+01 -.845E+02   -.181E+00 -.698E+00 0.328E+02   0.142E-03 0.219E-03 -.171E-02
   -.545E+00 0.113E-01 0.279E+02   0.981E+00 0.868E+00 -.608E+02   -.437E+00 -.879E+00 0.329E+02   -.380E-04 -.229E-04 -.355E-03
   0.400E+02 0.905E+02 0.780E+00   -.506E+02 -.120E+03 -.226E+02   0.106E+02 0.293E+02 0.219E+02   0.358E-03 0.986E-03 0.108E-02
   0.419E+00 -.379E-01 0.354E+02   -.304E+00 0.609E+00 -.682E+02   -.116E+00 -.573E+00 0.329E+02   -.591E-04 -.842E-04 -.160E-03
   0.107E+03 0.464E+02 0.446E+01   -.105E+03 -.473E+02 -.436E+01   -.191E+01 0.811E+00 -.107E+00   0.205E-03 -.253E-03 0.480E-03
   0.100E+03 0.348E+02 -.263E+02   -.983E+02 -.357E+02 0.250E+02   -.188E+01 0.970E+00 0.131E+01   0.392E-03 0.223E-03 -.208E-03
   0.115E+03 0.545E+02 0.207E+02   -.113E+03 -.552E+02 -.198E+02   -.186E+01 0.722E+00 -.893E+00   -.637E-03 0.593E-04 -.797E-03
   -.108E+03 -.484E+02 -.497E+01   0.106E+03 0.491E+02 0.451E+01   0.199E+01 -.754E+00 0.461E+00   0.482E-03 -.173E-03 0.493E-03
   -.120E+03 -.794E+02 -.102E+02   0.117E+03 0.782E+02 0.101E+02   0.308E+01 0.119E+01 0.919E-01   -.397E-03 0.366E-03 0.759E-03
   -.107E+03 -.460E+02 0.180E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.790E+00 -.561E+00   -.566E-04 0.162E-04 -.977E-03
   -.964E+02 0.691E+02 0.499E+01   0.961E+02 -.670E+02 -.496E+01   0.340E+00 -.208E+01 -.337E-01   0.161E-03 -.228E-04 0.449E-03
   -.955E+02 0.662E+02 -.160E+02   0.953E+02 -.644E+02 0.151E+02   0.237E+00 -.183E+01 0.934E+00   0.671E-03 0.458E-03 -.388E-03
   -.979E+02 0.785E+02 0.279E+02   0.978E+02 -.764E+02 -.272E+02   0.125E+00 -.205E+01 -.761E+00   0.549E-03 -.315E-03 -.718E-03
   0.917E+02 -.703E+02 -.203E+01   -.914E+02 0.681E+02 0.183E+01   -.298E+00 0.212E+01 0.198E+00   -.203E-04 0.141E-03 0.352E-03
   0.108E+03 -.371E+02 -.508E+01   -.106E+03 0.353E+02 0.530E+01   -.222E+01 0.182E+01 -.218E+00   -.478E-03 0.554E-04 0.102E-02
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.302E+00 0.213E+01 -.553E+00   0.610E-04 -.291E-03 -.839E-03
   -.117E+02 -.118E+03 0.621E+01   0.100E+02 0.117E+03 -.608E+01   0.163E+01 0.135E+01 -.130E+00   -.256E-03 -.273E-03 0.591E-03
   -.100E+02 -.117E+03 -.154E+02   0.858E+01 0.116E+03 0.149E+02   0.145E+01 0.143E+01 0.596E+00   -.358E-03 0.302E-03 -.149E-03
   -.720E+01 -.120E+03 0.357E+02   0.559E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   0.538E-03 0.592E-03 -.671E-03
   0.132E+02 0.112E+03 -.487E+01   -.115E+02 -.111E+03 0.448E+01   -.164E+01 -.129E+01 0.395E+00   -.401E-03 -.252E-03 0.222E-03
   -.543E+02 0.106E+03 -.802E+01   0.530E+02 -.104E+03 0.786E+01   0.124E+01 -.260E+01 0.162E+00   -.135E-03 0.423E-03 0.800E-03
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.463E+00   0.718E-04 0.285E-04 -.927E-03
   0.644E+01 0.558E+01 -.708E+02   -.625E+01 -.548E+01 0.703E+02   -.192E+00 -.103E+00 0.520E+00   -.165E-03 -.136E-03 -.198E-03
   -.660E+01 -.161E+02 -.296E+02   0.632E+01 0.157E+02 0.306E+02   0.287E+00 0.431E+00 -.992E+00   0.265E-03 -.681E-03 0.430E-03
   0.280E+01 -.770E+00 -.449E+02   -.274E+01 0.743E+00 0.453E+02   -.579E-01 0.221E-01 -.428E+00   -.127E-03 -.625E-04 -.629E-03
   -.546E+00 0.955E+01 0.364E+02   0.661E+00 -.936E+01 -.372E+02   -.112E+00 -.196E+00 0.817E+00   0.291E-03 -.227E-03 -.438E-03
   0.103E+01 -.434E+01 0.651E+02   -.141E+01 0.449E+01 -.642E+02   0.376E+00 -.153E+00 -.884E+00   -.185E-03 0.199E-03 -.187E-03
   -.190E+01 -.366E+00 0.587E+02   0.187E+01 0.377E+00 -.586E+02   0.261E-01 -.117E-01 -.151E+00   -.196E-03 0.290E-03 0.145E-03
   0.381E+01 -.617E+00 -.600E+02   -.371E+01 0.589E+00 0.598E+02   -.997E-01 0.252E-01 0.171E+00   -.111E-03 0.166E-03 0.101E-02
   0.112E+02 -.151E+02 -.637E+02   -.114E+02 0.149E+02 0.630E+02   0.199E+00 0.191E+00 0.753E+00   0.619E-04 -.483E-04 0.203E-03
   0.431E+01 -.292E+01 -.377E+02   -.427E+01 0.290E+01 0.386E+02   -.368E-01 0.186E-01 -.834E+00   0.293E-03 -.430E-03 -.757E-03
   -.344E+01 0.394E+01 0.444E+02   0.341E+01 -.389E+01 -.449E+02   0.212E-01 -.533E-01 0.436E+00   -.117E-03 0.163E-03 0.735E-03
   -.276E+01 0.219E+02 0.307E+02   0.299E+01 -.218E+02 -.316E+02   -.234E+00 -.802E-01 0.937E+00   0.200E-03 -.391E-03 0.117E-02
   -.527E+01 -.280E+01 0.699E+02   0.511E+01 0.279E+01 -.694E+02   0.157E+00 0.128E-01 -.535E+00   -.465E-03 0.291E-03 -.146E-02
   0.102E+02 0.415E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.749E+00 -.181E+00   -.293E-03 -.608E-04 0.219E-03
   0.127E+02 0.393E+02 0.452E+01   -.137E+02 -.386E+02 -.462E+01   0.974E+00 -.658E+00 0.967E-01   -.140E-03 0.425E-03 -.182E-03
   0.842E+01 0.456E+02 0.337E+01   -.937E+01 -.449E+02 -.286E+01   0.955E+00 -.754E+00 -.510E+00   -.289E-03 -.739E-03 -.723E-03
   -.751E+01 -.426E+02 -.105E+01   0.850E+01 0.417E+02 0.859E+00   -.982E+00 0.815E+00 0.194E+00   -.154E-03 0.160E-03 0.176E-03
   -.175E+02 -.295E+02 -.720E+01   0.193E+02 0.285E+02 0.702E+01   -.185E+01 0.102E+01 0.174E+00   0.104E-03 -.281E-04 0.531E-03
   -.101E+02 -.406E+02 0.299E+01   0.111E+02 0.398E+02 -.257E+01   -.103E+01 0.792E+00 -.407E+00   -.190E-03 -.516E-03 -.497E-03
   -.411E+02 -.129E+02 0.180E+01   0.409E+02 0.117E+02 -.169E+01   0.160E+00 0.125E+01 -.107E+00   -.579E-03 -.387E-03 0.318E-03
   -.431E+02 -.171E+02 0.168E+01   0.428E+02 0.158E+02 -.218E+01   0.285E+00 0.134E+01 0.501E+00   -.236E-03 -.168E-03 -.424E-03
   -.441E+02 -.125E+02 0.900E+00   0.438E+02 0.115E+02 -.270E+00   0.263E+00 0.103E+01 -.627E+00   0.828E-03 0.202E-03 -.219E-03
   0.399E+02 0.132E+02 -.426E+00   -.397E+02 -.120E+02 0.470E+00   -.206E+00 -.126E+01 -.436E-01   -.781E-03 -.414E-03 0.226E-03
   0.455E+02 -.382E+01 -.196E+01   -.455E+02 0.591E+01 0.207E+01   0.778E-01 -.209E+01 -.113E+00   0.620E-03 -.151E-03 0.408E-03
   0.410E+02 0.128E+02 0.278E+01   -.408E+02 -.115E+02 -.241E+01   -.189E+00 -.135E+01 -.371E+00   0.156E-03 -.950E-04 -.835E-03
   0.313E+02 -.285E+02 0.192E+00   -.302E+02 0.290E+02 -.209E-01   -.113E+01 -.527E+00 -.173E+00   0.152E-03 -.381E-03 0.215E-03
   0.324E+02 -.295E+02 -.646E+01   -.316E+02 0.298E+02 0.615E+01   -.818E+00 -.343E+00 0.305E+00   0.329E-03 -.214E-04 -.284E-03
   0.296E+02 -.360E+02 0.314E+01   -.284E+02 0.365E+02 -.244E+01   -.114E+01 -.508E+00 -.696E+00   -.478E-03 0.589E-03 -.417E-03
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.285E+02 -.158E+01   0.120E+01 0.555E+00 0.181E+00   0.459E-03 -.371E-03 0.790E-04
   -.166E+02 0.151E+02 0.111E+02   0.164E+02 -.153E+02 -.898E+01   0.136E+00 0.193E+00 -.216E+01   0.538E-04 0.958E-03 0.428E-03
   -.319E+02 0.283E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.435E+00 -.410E+00   -.307E-03 -.171E-03 -.640E-03
   0.791E+00 0.164E+01 -.746E+02   -.897E+00 -.182E+01 0.825E+02   0.107E+00 0.185E+00 -.786E+01   -.178E-05 -.370E-05 -.209E-05
   0.132E+01 -.153E+01 -.777E+02   -.996E+00 0.287E+01 0.857E+02   -.333E+00 -.136E+01 -.798E+01   0.460E-04 0.126E-03 0.325E-03
   0.141E+00 0.842E+00 -.749E+02   -.162E+00 -.965E+00 0.828E+02   0.192E-01 0.119E+00 -.785E+01   -.404E-05 0.179E-05 -.207E-04
   0.317E+00 0.881E+00 -.751E+02   -.361E+00 -.982E+00 0.830E+02   0.420E-01 0.987E-01 -.786E+01   -.334E-05 -.793E-05 0.820E-04
   -.782E+01 -.121E+02 0.247E+02   0.941E+01 0.162E+02 -.273E+02   -.159E+01 -.411E+01 0.269E+01   0.344E-04 0.809E-04 0.342E-04
   0.519E+00 0.171E+01 -.735E+02   -.563E+00 -.192E+01 0.813E+02   0.459E-01 0.215E+00 -.783E+01   0.536E-05 0.183E-04 -.263E-03
   0.362E+01 0.902E+01 -.750E+02   -.407E+01 -.101E+02 0.828E+02   0.471E+00 0.107E+01 -.781E+01   0.317E-04 0.288E-04 -.269E-04
 -----------------------------------------------------------------------------------------------
   -.645E+01 -.148E+02 -.141E+03   -.105E-12 -.130E-12 -.895E-12   0.645E+01 0.148E+02 0.141E+03   -.135E-02 -.259E-02 -.386E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83441      0.69908      0.43126        -0.003890     -0.003338      0.000059
      2.74484      0.64151      7.37672         0.005218      0.005898     -0.003119
      2.83293      0.68126     14.24730        -0.002880      0.001462     -0.000571
      1.89561      7.52833      6.37934        -0.001459     -0.000984      0.000222
      2.09684      7.57814     13.25500         0.003060      0.002230     -0.001420
      1.90470      7.54928     20.20773         0.000993     -0.003354     -0.000578
      7.56720      2.12146      0.44629        -0.001109     -0.002771      0.000356
      7.65476      2.09092      7.38885        -0.006143      0.001257     -0.004501
      7.49535      2.13261     14.28368         0.005873      0.000623      0.001278
     -2.69870      6.12323      6.36452        -0.003866     -0.000596     -0.000092
     -2.89964      6.21710     13.22061        -0.004335     -0.001430     -0.001789
     -2.72972      6.13732     20.19232        -0.003679     -0.002530     -0.001640
      3.94615      5.44696      0.41531        -0.001748     -0.004726     -0.001904
      3.93422      5.37319      7.32464         0.000803      0.008247      0.000781
      3.91740      5.32548     14.18515        -0.002288     -0.007273     -0.004847
      0.83180      2.93018      6.41187        -0.000901     -0.002262     -0.002096
      0.81638      2.88631     13.39726         0.011830      0.024644      0.009888
      0.83529      2.90742     20.23171        -0.000612      0.002886      0.001715
      1.92124      7.60516      3.88245        -0.002229     -0.003084      0.000439
      1.94370      7.55126     10.77127        -0.003697      0.000861     -0.000693
      1.91002      7.58314     17.70550        -0.004171     -0.001873     -0.002041
      2.93042      0.72916      2.93315        -0.001231     -0.001844      0.000916
      3.00673      0.71616      9.87309        -0.001594      0.001285     -0.001272
      2.91034      0.67646     16.74893         0.003548     -0.001187     -0.002357
     -2.72339      6.15347      3.86313        -0.003895     -0.002008      0.001399
     -2.75087      6.16609     10.74070         0.001758     -0.001802      0.000046
     -2.73572      6.14868     17.68990         0.001539     -0.000401     -0.002552
      7.45658      2.16230      2.94478        -0.003506     -0.002856      0.001216
      7.36459      2.16602      9.86983         0.003164     -0.003451     -0.002434
      7.44465      2.14936     16.78222        -0.002802     -0.001130     -0.000814
      0.82650      2.73405      3.91473        -0.000069      0.001045     -0.001240
      0.76338      2.43488     10.96092         0.002365      0.002054      0.013312
      0.81536      2.78815     17.73526        -0.001803     -0.008969      0.001296
      3.96358      5.43852      2.91706        -0.000956     -0.000268     -0.000632
      3.96617      5.38219      9.83336         0.000772     -0.000027      0.001009
      3.95386      5.49085     16.69576         0.001602      0.012773     -0.006981
     -0.83979      4.03515      1.70182        -0.003084     -0.002712      0.000814
     -0.82565      4.00522      8.69152         0.002974     -0.004092     -0.001489
     -0.87165      4.02717     15.53181         0.001898      0.001061      0.005119
      5.62832      4.25509      5.10128        -0.002957     -0.002989      0.000840
      5.68481      4.17634     11.98951         0.008753     -0.006396     -0.002194
      5.61528      4.25283     18.93055        -0.001359     -0.001713     -0.004375
      1.71525      5.53415      1.67874        -0.001158     -0.002950     -0.001000
      1.71431      5.53920      8.59722        -0.000142     -0.003877      0.000283
      1.70734      5.50525     15.47657        -0.000691      0.003300     -0.000228
      3.06398      2.74484      5.14348         0.001270     -0.001719     -0.000535
      3.04418      2.65486     12.08396         0.003411      0.006055     -0.000442
      3.06493      2.74392     18.95358        -0.000961     -0.002785      0.000677
     -0.85541      7.00217      1.65511        -0.002987     -0.002783     -0.000320
     -0.82666      6.99566      8.55947        -0.004897      0.000687     -0.001043
     -0.87185      6.96149     15.44758        -0.003582     -0.002433     -0.004096
      5.66414      1.29318      5.17041        -0.002554     -0.001825     -0.001196
      5.66090      1.24234     12.06593        -0.000559     -0.000002      0.000119
      5.64197      1.27778     18.97692        -0.001062     -0.002558      0.002387
      5.03479      1.04025      1.61483        -0.001774     -0.003144     -0.002354
      5.01323      1.05101      8.43834         0.003055     -0.002778      0.003891
      5.02605      1.00024     15.43720        -0.001167     -0.003169     -0.005503
     -0.24966      7.26112      5.12141        -0.000810     -0.002866      0.000483
     -0.12839      7.17426     12.13334        -0.000470      0.000940      0.003711
     -0.24690      7.23964     18.94916        -0.002682     -0.002319      0.003251
      6.15410      3.84539      1.62791        -0.002829     -0.002233     -0.000726
      6.16491      3.83762      8.47679         0.001360      0.002012      0.003132
      6.12370      3.85012     15.48661         0.001784     -0.001828     -0.000764
     -1.36233      4.42824      5.09809        -0.003024      0.000353      0.000898
     -1.36804      4.55068     12.07189         0.004128      0.002111      0.000634
     -1.37491      4.43852     18.93476        -0.000419     -0.002482     -0.000602
      3.16007      3.41327      1.67224        -0.001248     -0.003449      0.001116
      3.09681      3.37719      8.61377         0.005312      0.000491     -0.004719
      3.15555      3.38484     15.56141         0.002001      0.003897      0.010098
      1.61655      4.86157      5.03948         0.000084     -0.001440      0.000755
      1.57158      4.71577     11.85303         0.007044      0.007274     -0.010429
      1.62985      4.87081     18.89344        -0.000629     -0.002084     -0.006448
      0.00781      0.00834      1.90461        -0.001866     -0.001928     -0.001041
      4.74519      8.22648      8.79340         0.005370      0.008024      0.015729
      4.77152      8.28061     15.72682         0.002430      0.001979     -0.010490
     -0.00139     -0.01097      5.37062        -0.001165      0.000557     -0.001436
      9.64110      0.24197     12.06451        -0.000091      0.007985      0.021022
      0.00292      0.00705     19.16859        -0.001583     -0.001981      0.000210
      1.20117      2.07693      1.67235        -0.001484     -0.002012     -0.000323
      1.14195      2.02597      8.53159         0.003988      0.007558     -0.000250
      1.20932      2.05555     15.58185         0.002012      0.002932      0.000477
      3.57350      6.19518      5.08707        -0.000118     -0.000479     -0.000397
      3.54050      6.05945     12.00392         0.003489      0.006841     -0.002549
      3.58561      6.20154     18.94669        -0.000762     -0.001879     -0.001676
      7.16670      0.00754      1.66152        -0.001840     -0.002823     -0.000186
      7.13286     -0.00854      8.51901         0.004795      0.000303      0.000597
      7.16806     -0.00343     15.53244         0.000792     -0.000771     -0.000664
      2.38447      0.00331      5.09162        -0.000466     -0.001513     -0.000163
      2.64717     -0.02396     12.03493        -0.001506      0.000253     -0.000888
      2.39703     -0.00161     18.96410        -0.001906     -0.001249     -0.000380
     -3.57728      6.20703      1.65018        -0.001156     -0.001996     -0.000776
     -3.58269      6.18486      8.49467        -0.001618      0.003188      0.001901
      5.96571      6.21176     15.50575         0.002882     -0.000671     -0.001627
     -1.19722      2.06142      5.10565        -0.000618      0.000140     -0.001348
      7.94686      2.29379     12.06368        -0.005634      0.001238     -0.001731
     -1.19466      2.07791     18.97920        -0.001088     -0.002142      0.000727
      0.02273      5.48508      6.82299        -0.000841     -0.000873     -0.000132
      0.04452      5.40590     13.81954         0.004423     -0.003310     -0.000128
      0.01702      5.49917     20.69212        -0.000903     -0.004931      0.000148
      4.74457      2.82579      6.79058         0.002947     -0.004952      0.000439
      4.72942      2.77657     13.80625        -0.001641      0.003695      0.000397
      4.76601      2.78521     20.66940        -0.002128     -0.000376     -0.000606
      4.79609      2.73841      3.38455        -0.001689     -0.003291     -0.000582
      4.75504      2.70438     10.24894         0.000576      0.000377      0.000101
      4.79531      2.71360     17.26595         0.001882     -0.007082      0.000096
     -0.01429      5.55782      3.36477        -0.000931     -0.002542     -0.000007
     -0.01248      5.59896     10.25982        -0.000070      0.002711     -0.001159
     -0.01669      5.53584     17.23459        -0.001891      0.003502      0.000349
      3.68138      0.26059      1.65765        -0.002046     -0.005022     -0.002002
      3.67758      0.24830      8.54797         0.001020     -0.000790      0.000501
      3.67202      0.22202     15.47846        -0.001624      0.002847     -0.001995
      1.10906      8.03129      5.13494        -0.001198     -0.005569     -0.000201
      1.20278      7.99309     12.05999        -0.001160      0.002227     -0.001065
      1.10687      8.01928     18.96560        -0.001611     -0.001126      0.002543
      7.50542      3.06299      1.68034        -0.000937     -0.001437     -0.000785
      7.50592      3.05022      8.59306         0.001350      0.000379     -0.001185
      7.47049      3.06323     15.53370        -0.002551     -0.003423      0.002685
     -2.70987      5.21788      5.10226        -0.000770      0.000866      0.000369
     -2.76127      5.27029     12.00574         0.002671     -0.003092     -0.002625
     -2.72644      5.22257     18.94114        -0.002760     -0.002646     -0.000531
      3.16072      4.97591      1.67234        -0.003191     -0.002081     -0.001922
      3.14095      4.93935      8.58795        -0.000276      0.002015     -0.000405
      3.15299      4.94551     15.49216         0.004739      0.001410      0.000595
      1.61697      3.30144      5.12057        -0.002918     -0.000040     -0.001406
      1.58618      3.17637     12.08701         0.007136      0.008763     -0.001626
      1.62238      3.31044     18.95821         0.000410     -0.003346      0.000583
     -4.79089      8.23750      6.34827         0.000969      0.004540     -0.002625
      0.13818      0.42980     13.02610        -0.005095     -0.007662      0.011167
      0.00033     -0.00843     20.14752        -0.002062     -0.003990      0.000919
      0.00251     -0.00450      2.88289        -0.001506     -0.002679      0.000064
      0.41114      1.11615     11.56514         0.004264      0.014579      0.021040
      4.76561      8.25407     16.70650         0.001331     -0.000839     -0.008860
      4.68663      8.09249      9.75836         0.017535      0.032975     -0.006994
 -----------------------------------------------------------------------------------
    total drift:                                0.003593     -0.013182     -0.006628


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74535156 eV

  energy  without entropy=     -941.74535156  energy(sigma->0) =     -941.74535156
 
 d Force = 0.2057344E-03[ 0.191E-03, 0.221E-03]  d Energy = 0.2064697E-03-0.735E-06
 d Force = 0.3401885E-01[ 0.340E-01, 0.341E-01]  d Ewald  = 0.3401886E-01-0.946E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45330     -2.48524     -0.15610
     -2.48524    -49.72468     -1.28206
     -0.15610     -1.28206    -48.88537
  FORCES: max atom, RMS     0.037997    0.007490
  FORCE total and by dimension    0.086379    0.032975
  Stress total and by dimension   85.004319   49.724684
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.360E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1587
 eigenvalue spectrum of G is  0.1587


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61477.87 KBytes
  max/ min on nodes  :       5769.09       4784.45

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.53: real time    7.56


----------------------------------------- Iteration  105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1649175E-03  (-0.3434785E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737408 magnetization 

 Broyden mixing:
  rms(total) = 0.42693E-02    rms(broyden)= 0.42456E-02
  rms(prec ) = 0.43430E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55671108
  -Hartree energ DENC   =    -17329.36288352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10337811
  PAW double counting   =    101792.33064340  -101788.54937516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77896953
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74551731 eV

  energy without entropy =     -941.74551731  energy(sigma->0) =     -941.74551731


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8076918E-04  (-0.9259483E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737454 magnetization 

 Broyden mixing:
  rms(total) = 0.18133E-02    rms(broyden)= 0.18063E-02
  rms(prec ) = 0.18985E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9602
  0.9602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55671108
  -Hartree energ DENC   =    -17329.37972171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10465918
  PAW double counting   =    101791.99647964  -101788.21544480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76325979
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74559808 eV

  energy without entropy =     -941.74559808  energy(sigma->0) =     -941.74559808


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.27

 eigenvalue-minimisations  :  4784
 total energy-change (2. order) : 0.7307710E-05  (-0.2796537E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737289 magnetization 

 Broyden mixing:
  rms(total) = 0.11180E-02    rms(broyden)= 0.11171E-02
  rms(prec ) = 0.11751E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5680
  1.0554  2.0807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55671108
  -Hartree energ DENC   =    -17329.38093476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10481718
  PAW double counting   =    101792.02513600  -101788.24428193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76201666
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74559077 eV

  energy without entropy =     -941.74559077  energy(sigma->0) =     -941.74559077


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.69: real time    0.69
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3836
 total energy-change (2. order) : 0.1647437E-05  (-0.1671494E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737395 magnetization 

 Broyden mixing:
  rms(total) = 0.34047E-03    rms(broyden)= 0.33992E-03
  rms(prec ) = 0.35887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3455
  2.1664  0.9351  0.9351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55671108
  -Hartree energ DENC   =    -17329.37940794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10474044
  PAW double counting   =    101792.05286358  -101788.27209248
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76338212
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74558912 eV

  energy without entropy =     -941.74558912  energy(sigma->0) =     -941.74558912


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  105(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.48
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.84: real time    0.85

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.3273453E-06  (-0.8990690E-07)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737395 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55671108
  -Hartree energ DENC   =    -17329.38115878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10484772
  PAW double counting   =    101792.05305798  -101788.27232062
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76170449
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74558879 eV

  energy without entropy =     -941.74558879  energy(sigma->0) =     -941.74558879


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2378       2 -71.5260       3 -71.5975       4 -71.3392       5 -71.8472
       6 -71.2593       7 -71.2298       8 -71.4962       9 -71.6655      10 -71.3249
      11 -71.7867      12 -71.2492      13 -71.2339      14 -71.5266      15 -71.6290
      16 -71.3442      17 -71.8360      18 -71.2695      19 -71.2858      20 -71.8263
      21 -71.3454      22 -71.2084      23 -71.5969      24 -71.4686      25 -71.3089
      26 -71.8102      27 -71.3313      28 -71.2130      29 -71.6564      30 -71.5026
      31 -71.2878      32 -72.2875      33 -71.3622      34 -71.2045      35 -71.6033
      36 -71.4640      37 -71.4488      38 -71.7965      39 -71.7745      40 -71.5482
      41 -72.1100      42 -71.5336      43 -71.4407      44 -71.7513      45 -71.7910
      46 -71.5590      47 -72.0738      48 -71.5426      49 -71.4545      50 -71.7805
      51 -71.7491      52 -71.5316      53 -72.1461      54 -71.5384      55 -71.4307
      56 -71.7459      57 -71.7322      58 -71.5082      59 -72.1776      60 -71.5093
      61 -71.4245      62 -71.7482      63 -71.7446      64 -71.5145      65 -72.1333
      66 -71.5026      67 -71.4251      68 -71.7536      69 -71.7500      70 -71.5248
      71 -72.1641      72 -71.5149      73 -70.9015      74 -71.2848      75 -71.1976
      76 -70.9961      77 -73.8559      78 -70.9724      79 -44.2980      80 -44.7643
      81 -44.5242      82 -44.4137      83 -45.3011      84 -44.4133      85 -44.3078
      86 -44.5896      87 -44.6046      88 -44.4052      89 -44.9975      90 -44.3727
      91 -44.3059      92 -44.5999      93 -44.6235      94 -44.3934      95 -45.1422
      96 -44.3708      97 -44.8465      98 -45.0445      99 -44.6442     100 -44.6908
     101 -45.0358     102 -44.5740     103 -44.6626     104 -45.1108     105 -44.7811
     106 -44.5640     107 -44.9756     108 -44.7391     109 -86.2670     110 -86.5933
     111 -86.5723     112 -86.3534     113 -86.9241     114 -86.3477     115 -86.2656
     116 -86.6080     117 -86.5974     118 -86.3570     119 -86.8840     120 -86.3414
     121 -86.2619     122 -86.5954     123 -86.5931     124 -86.3652     125 -87.0248
     126 -86.3563     127 -35.7280     128 -37.7673     129 -35.6822     130 -35.6287
     131 -36.4485     132 -35.8853     133 -36.1081
 
 
 
 E-fermi :   2.3146     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2893      2.00000
      3     -36.2198      2.00000
      4     -36.1668      2.00000
      5     -36.1532      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9539      2.00000
      9     -35.8965      2.00000
     10     -35.8822      2.00000
     11     -35.8570      2.00000
     12     -35.8179      2.00000
     13     -35.7720      2.00000
     14     -35.7563      2.00000
     15     -35.7469      2.00000
     16     -35.7305      2.00000
     17     -35.7276      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6837      2.00000
     21     -35.6583      2.00000
     22     -35.5381      2.00000
     23     -35.5362      2.00000
     24     -35.5285      2.00000
     25     -35.5172      2.00000
     26     -35.4987      2.00000
     27     -35.4964      2.00000
     28     -35.4328      2.00000
     29     -35.4303      2.00000
     30     -35.4225      2.00000
     31     -18.8026      2.00000
     32     -18.6449      2.00000
     33     -18.6063      2.00000
     34     -18.4170      2.00000
     35     -18.3545      2.00000
     36     -18.3154      2.00000
     37     -18.3056      2.00000
     38     -18.2816      2.00000
     39     -18.2393      2.00000
     40     -18.2237      2.00000
     41     -18.0922      2.00000
     42     -18.0782      2.00000
     43     -18.0412      2.00000
     44     -18.0356      2.00000
     45     -18.0203      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8845      2.00000
     49     -17.8820      2.00000
     50     -17.7016      2.00000
     51     -17.6139      2.00000
     52     -17.5711      2.00000
     53     -17.5331      2.00000
     54     -17.5013      2.00000
     55     -17.4589      2.00000
     56     -17.4394      2.00000
     57     -17.4164      2.00000
     58     -17.3670      2.00000
     59     -17.3542      2.00000
     60     -17.3482      2.00000
     61     -17.3034      2.00000
     62     -17.2904      2.00000
     63     -17.2804      2.00000
     64     -17.2659      2.00000
     65     -17.2314      2.00000
     66     -17.1984      2.00000
     67     -17.1889      2.00000
     68     -17.1856      2.00000
     69     -17.1748      2.00000
     70     -17.1724      2.00000
     71     -17.1563      2.00000
     72     -17.1335      2.00000
     73     -17.1078      2.00000
     74     -17.0950      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0554      2.00000
     78     -17.0493      2.00000
     79     -17.0487      2.00000
     80     -17.0361      2.00000
     81     -17.0077      2.00000
     82     -17.0033      2.00000
     83     -16.9976      2.00000
     84     -16.9912      2.00000
     85     -16.9736      2.00000
     86     -16.9672      2.00000
     87     -16.9525      2.00000
     88     -16.9487      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9077      2.00000
     92     -16.9012      2.00000
     93     -16.8895      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8643      2.00000
     98     -16.8471      2.00000
     99     -16.8336      2.00000
    100     -16.8266      2.00000
    101     -16.8218      2.00000
    102     -16.8192      2.00000
    103     -16.8177      2.00000
    104     -16.7884      2.00000
    105     -16.7754      2.00000
    106     -16.7690      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7223      2.00000
    112     -16.7073      2.00000
    113     -16.6921      2.00000
    114     -16.6891      2.00000
    115     -16.6873      2.00000
    116     -16.6780      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5957      2.00000
    125     -16.5725      2.00000
    126     -16.5642      2.00000
    127     -16.5555      2.00000
    128     -16.5525      2.00000
    129     -16.5485      2.00000
    130     -16.5388      2.00000
    131     -16.5372      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4419      2.00000
    135     -16.4299      2.00000
    136     -16.4247      2.00000
    137     -16.3966      2.00000
    138     -16.3424      2.00000
    139     -16.3398      2.00000
    140     -15.8801      2.00000
    141     -15.7452      2.00000
    142     -15.7414      2.00000
    143     -15.7120      2.00000
    144     -15.5906      2.00000
    145     -15.5633      2.00000
    146     -15.5355      2.00000
    147     -15.4689      2.00000
    148     -15.4302      2.00000
    149     -15.4070      2.00000
    150     -15.3856      2.00000
    151     -15.3781      2.00000
    152     -15.3670      2.00000
    153     -15.3613      2.00000
    154     -15.3521      2.00000
    155     -15.3060      2.00000
    156     -15.2727      2.00000
    157     -15.2674      2.00000
    158     -15.2262      2.00000
    159     -15.2187      2.00000
    160     -15.2086      2.00000
    161     -15.2029      2.00000
    162     -15.1911      2.00000
    163     -15.1790      2.00000
    164     -15.1762      2.00000
    165     -15.1590      2.00000
    166     -15.1522      2.00000
    167     -15.1453      2.00000
    168     -15.1311      2.00000
    169     -15.1257      2.00000
    170     -15.0923      2.00000
    171     -15.0830      2.00000
    172     -15.0691      2.00000
    173     -15.0591      2.00000
    174     -15.0552      2.00000
    175     -15.0255      2.00000
    176     -14.9780      2.00000
    177     -14.9737      2.00000
    178     -14.9672      2.00000
    179     -14.9573      2.00000
    180     -14.9514      2.00000
    181     -14.9474      2.00000
    182     -14.9347      2.00000
    183     -14.9300      2.00000
    184     -14.9270      2.00000
    185     -14.8912      2.00000
    186     -14.8535      2.00000
    187     -14.8491      2.00000
    188     -14.8389      2.00000
    189     -14.8344      2.00000
    190     -14.8335      2.00000
    191     -14.8123      2.00000
    192     -14.7579      2.00000
    193     -14.7538      2.00000
    194     -14.7437      2.00000
    195     -14.7409      2.00000
    196     -14.5681      2.00000
    197     -14.5395      2.00000
    198     -14.4496      2.00000
    199      -6.5049      2.00000
    200      -5.5334      2.00000
    201      -5.2736      2.00000
    202      -5.2267      2.00000
    203      -5.1546      2.00000
    204      -5.1224      2.00000
    205      -4.9765      2.00000
    206      -4.9519      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9114      2.00000
    210      -4.8145      2.00000
    211      -4.7356      2.00000
    212      -4.7286      2.00000
    213      -4.6807      2.00000
    214      -4.6711      2.00000
    215      -4.6426      2.00000
    216      -4.5874      2.00000
    217      -4.5864      2.00000
    218      -3.5948      2.00000
    219      -3.3863      2.00000
    220      -3.3288      2.00000
    221      -3.2351      2.00000
    222      -3.1885      2.00000
    223      -3.0932      2.00000
    224      -3.0824      2.00000
    225      -3.0670      2.00000
    226      -3.0430      2.00000
    227      -3.0227      2.00000
    228      -3.0183      2.00000
    229      -2.9828      2.00000
    230      -2.9310      2.00000
    231      -2.9179      2.00000
    232      -2.8911      2.00000
    233      -2.8794      2.00000
    234      -2.8430      2.00000
    235      -2.8327      2.00000
    236      -2.8288      2.00000
    237      -2.8166      2.00000
    238      -2.8133      2.00000
    239      -2.7884      2.00000
    240      -2.7676      2.00000
    241      -2.7526      2.00000
    242      -2.7444      2.00000
    243      -2.7259      2.00000
    244      -2.7120      2.00000
    245      -2.6621      2.00000
    246      -2.6611      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6128      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5485      2.00000
    254      -2.5289      2.00000
    255      -2.5238      2.00000
    256      -2.5216      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4409      2.00000
    260      -2.4364      2.00000
    261      -2.3611      2.00000
    262      -2.3541      2.00000
    263      -2.3492      2.00000
    264      -2.3415      2.00000
    265      -2.3323      2.00000
    266      -2.3190      2.00000
    267      -2.2945      2.00000
    268      -2.2920      2.00000
    269      -2.2914      2.00000
    270      -2.2123      2.00000
    271      -2.1938      2.00000
    272      -2.1898      2.00000
    273      -2.1658      2.00000
    274      -2.1641      2.00000
    275      -2.0867      2.00000
    276      -1.9368      2.00000
    277      -1.6293      2.00000
    278      -1.4615      2.00000
    279      -1.3567      2.00000
    280      -1.2836      2.00000
    281      -1.1396      2.00000
    282      -1.0623      2.00000
    283      -1.0426      2.00000
    284      -0.9990      2.00000
    285      -0.9457      2.00000
    286      -0.8987      2.00000
    287      -0.8943      2.00000
    288      -0.8645      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7973      2.00000
    292      -0.7486      2.00000
    293      -0.7267      2.00000
    294      -0.7125      2.00000
    295      -0.6994      2.00000
    296      -0.6760      2.00000
    297      -0.6327      2.00000
    298      -0.6198      2.00000
    299      -0.6061      2.00000
    300      -0.6000      2.00000
    301      -0.5793      2.00000
    302      -0.5746      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4433      2.00000
    309      -0.4288      2.00000
    310      -0.4182      2.00000
    311      -0.4067      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3849      2.00000
    315      -0.3773      2.00000
    316      -0.3552      2.00000
    317      -0.3076      2.00000
    318      -0.2927      2.00000
    319      -0.2798      2.00000
    320      -0.2754      2.00000
    321      -0.2503      2.00000
    322      -0.2453      2.00000
    323      -0.2379      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1693      2.00000
    328      -0.1278      2.00000
    329      -0.1165      2.00000
    330      -0.1118      2.00000
    331      -0.1051      2.00000
    332      -0.1010      2.00000
    333      -0.0891      2.00000
    334      -0.0836      2.00000
    335      -0.0339      2.00000
    336      -0.0142      2.00000
    337      -0.0023      2.00000
    338       0.0097      2.00000
    339       0.0933      2.00000
    340       0.1060      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1965      2.00000
    346       0.2009      2.00000
    347       0.2171      2.00000
    348       0.2236      2.00000
    349       0.2507      2.00000
    350       0.2573      2.00000
    351       0.2667      2.00000
    352       0.2907      2.00000
    353       0.3019      2.00000
    354       0.3170      2.00000
    355       0.3690      2.00000
    356       0.3755      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4153      2.00000
    360       0.4301      2.00000
    361       0.4441      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6501      2.00000
    368       0.7260      2.00000
    369       0.7772      2.00000
    370       0.8165      2.00000
    371       0.8478      2.00000
    372       0.8793      2.00000
    373       0.8893      2.00000
    374       0.9117      2.00000
    375       0.9498      2.00000
    376       0.9784      2.00000
    377       0.9887      2.00000
    378       1.0086      2.00000
    379       1.0334      2.00000
    380       1.0708      2.00000
    381       1.0983      2.00000
    382       1.1172      2.00000
    383       1.1348      2.00000
    384       1.1433      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2155      2.00000
    388       1.2235      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2688      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3277      2.00000
    396       1.3383      2.00000
    397       1.3801      2.00000
    398       1.3929      2.00000
    399       1.4227      2.00000
    400       1.4388      2.00000
    401       1.4454      2.00000
    402       1.4576      2.00000
    403       1.4641      2.00000
    404       1.4701      2.00000
    405       1.4800      2.00000
    406       1.4986      2.00000
    407       1.5045      2.00000
    408       1.5394      2.00000
    409       1.5530      2.00000
    410       1.5581      2.00000
    411       1.5775      2.00000
    412       1.5831      2.00000
    413       1.6008      2.00000
    414       1.6098      2.00000
    415       1.6496      2.00000
    416       1.6511      2.00000
    417       1.6636      2.00000
    418       1.6887      2.00000
    419       1.7151      2.00000
    420       1.7445      2.00000
    421       1.7509      2.00000
    422       1.7844      2.00000
    423       1.8068      2.00000
    424       1.8124      2.00000
    425       1.8341      2.00000
    426       1.8792      2.00000
    427       1.9104      2.00000
    428       1.9155      2.00000
    429       1.9242      2.00000
    430       1.9910      2.00000
    431       1.9924      2.00000
    432       2.0124      2.00000
    433       6.8230      0.00000
    434       7.6217      0.00000
    435       7.7383      0.00000
    436       8.0492      0.00000
    437       8.1427      0.00000
    438       8.1877      0.00000
    439       8.2206      0.00000
    440       8.4053      0.00000
    441       8.4576      0.00000
    442       8.5037      0.00000
    443       8.5295      0.00000
    444       8.5559      0.00000
    445       8.5677      0.00000
    446       8.5739      0.00000
    447       8.6094      0.00000
    448       8.6666      0.00000
    449       8.6794      0.00000
    450       8.7110      0.00000
    451       8.7125      0.00000
    452       8.7476      0.00000
    453       8.7661      0.00000
    454       8.7748      0.00000
    455       8.8406      0.00000
    456       8.8444      0.00000
    457       8.8563      0.00000
    458       8.8650      0.00000
    459       8.9028      0.00000
    460       8.9321      0.00000
    461       8.9387      0.00000
    462       8.9531      0.00000
    463       8.9586      0.00000
    464       8.9799      0.00000
    465       8.9844      0.00000
    466       8.9989      0.00000
    467       9.0422      0.00000
    468       9.0724      0.00000
    469       9.1148      0.00000
    470       9.1242      0.00000
    471       9.1423      0.00000
    472       9.1712      0.00000
    473       9.1818      0.00000
    474       9.2051      0.00000
    475       9.2203      0.00000
    476       9.2353      0.00000
    477       9.2665      0.00000
    478       9.2754      0.00000
    479       9.2886      0.00000
    480       9.3074      0.00000
    481       9.3146      0.00000
    482       9.3201      0.00000
    483       9.3334      0.00000
    484       9.3489      0.00000
    485       9.3670      0.00000
    486       9.3870      0.00000
    487       9.4016      0.00000
    488       9.4268      0.00000
    489       9.4445      0.00000
    490       9.4533      0.00000
    491       9.4637      0.00000
    492       9.4779      0.00000
    493       9.4926      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5240      0.00000
    497       9.5358      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5915      0.00000
    501       9.6009      0.00000
    502       9.6252      0.00000
    503       9.6286      0.00000
    504       9.6505      0.00000
    505       9.6631      0.00000
    506       9.6781      0.00000
    507       9.6809      0.00000
    508       9.6949      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7354      0.00000
    512       9.7488      0.00000
    513       9.7633      0.00000
    514       9.7815      0.00000
    515       9.8016      0.00000
    516       9.8082      0.00000
    517       9.8147      0.00000
    518       9.8377      0.00000
    519       9.8577      0.00000
    520       9.8622      0.00000
    521       9.8764      0.00000
    522       9.8892      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2893      2.00000
      3     -36.2198      2.00000
      4     -36.1668      2.00000
      5     -36.1532      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9539      2.00000
      9     -35.8965      2.00000
     10     -35.8822      2.00000
     11     -35.8570      2.00000
     12     -35.8179      2.00000
     13     -35.7720      2.00000
     14     -35.7563      2.00000
     15     -35.7469      2.00000
     16     -35.7305      2.00000
     17     -35.7276      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6837      2.00000
     21     -35.6583      2.00000
     22     -35.5381      2.00000
     23     -35.5362      2.00000
     24     -35.5285      2.00000
     25     -35.5172      2.00000
     26     -35.4987      2.00000
     27     -35.4964      2.00000
     28     -35.4328      2.00000
     29     -35.4303      2.00000
     30     -35.4225      2.00000
     31     -18.8259      2.00000
     32     -18.6931      2.00000
     33     -18.5555      2.00000
     34     -18.3720      2.00000
     35     -18.3662      2.00000
     36     -18.3258      2.00000
     37     -18.3161      2.00000
     38     -18.2519      2.00000
     39     -18.2409      2.00000
     40     -18.1950      2.00000
     41     -18.1114      2.00000
     42     -18.1037      2.00000
     43     -18.0470      2.00000
     44     -18.0329      2.00000
     45     -18.0092      2.00000
     46     -17.9929      2.00000
     47     -17.9800      2.00000
     48     -17.9107      2.00000
     49     -17.8519      2.00000
     50     -17.6753      2.00000
     51     -17.6454      2.00000
     52     -17.5401      2.00000
     53     -17.5262      2.00000
     54     -17.5074      2.00000
     55     -17.4785      2.00000
     56     -17.4533      2.00000
     57     -17.3909      2.00000
     58     -17.3743      2.00000
     59     -17.3389      2.00000
     60     -17.3295      2.00000
     61     -17.3170      2.00000
     62     -17.3062      2.00000
     63     -17.2876      2.00000
     64     -17.2332      2.00000
     65     -17.2155      2.00000
     66     -17.2070      2.00000
     67     -17.2018      2.00000
     68     -17.1873      2.00000
     69     -17.1789      2.00000
     70     -17.1656      2.00000
     71     -17.1556      2.00000
     72     -17.1454      2.00000
     73     -17.1221      2.00000
     74     -17.1116      2.00000
     75     -17.0812      2.00000
     76     -17.0698      2.00000
     77     -17.0631      2.00000
     78     -17.0409      2.00000
     79     -17.0375      2.00000
     80     -17.0226      2.00000
     81     -17.0175      2.00000
     82     -17.0094      2.00000
     83     -16.9966      2.00000
     84     -16.9899      2.00000
     85     -16.9804      2.00000
     86     -16.9655      2.00000
     87     -16.9622      2.00000
     88     -16.9554      2.00000
     89     -16.9437      2.00000
     90     -16.9279      2.00000
     91     -16.9191      2.00000
     92     -16.9143      2.00000
     93     -16.8979      2.00000
     94     -16.8934      2.00000
     95     -16.8829      2.00000
     96     -16.8605      2.00000
     97     -16.8543      2.00000
     98     -16.8473      2.00000
     99     -16.8409      2.00000
    100     -16.8230      2.00000
    101     -16.8187      2.00000
    102     -16.8076      2.00000
    103     -16.8067      2.00000
    104     -16.7916      2.00000
    105     -16.7826      2.00000
    106     -16.7724      2.00000
    107     -16.7597      2.00000
    108     -16.7572      2.00000
    109     -16.7458      2.00000
    110     -16.7415      2.00000
    111     -16.7293      2.00000
    112     -16.7117      2.00000
    113     -16.7063      2.00000
    114     -16.7025      2.00000
    115     -16.6908      2.00000
    116     -16.6894      2.00000
    117     -16.6726      2.00000
    118     -16.6688      2.00000
    119     -16.6484      2.00000
    120     -16.6323      2.00000
    121     -16.6247      2.00000
    122     -16.6195      2.00000
    123     -16.5983      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5533      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4805      2.00000
    133     -16.4654      2.00000
    134     -16.4345      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3945      2.00000
    138     -16.3626      2.00000
    139     -16.3348      2.00000
    140     -15.8683      2.00000
    141     -15.7670      2.00000
    142     -15.7488      2.00000
    143     -15.6692      2.00000
    144     -15.5789      2.00000
    145     -15.5503      2.00000
    146     -15.5239      2.00000
    147     -15.4955      2.00000
    148     -15.4563      2.00000
    149     -15.4055      2.00000
    150     -15.3880      2.00000
    151     -15.3764      2.00000
    152     -15.3670      2.00000
    153     -15.3585      2.00000
    154     -15.3408      2.00000
    155     -15.3010      2.00000
    156     -15.2886      2.00000
    157     -15.2769      2.00000
    158     -15.2450      2.00000
    159     -15.2143      2.00000
    160     -15.2069      2.00000
    161     -15.2010      2.00000
    162     -15.1956      2.00000
    163     -15.1892      2.00000
    164     -15.1796      2.00000
    165     -15.1727      2.00000
    166     -15.1667      2.00000
    167     -15.1487      2.00000
    168     -15.1382      2.00000
    169     -15.1081      2.00000
    170     -15.0942      2.00000
    171     -15.0767      2.00000
    172     -15.0680      2.00000
    173     -15.0487      2.00000
    174     -15.0399      2.00000
    175     -15.0309      2.00000
    176     -15.0076      2.00000
    177     -14.9952      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9548      2.00000
    181     -14.9347      2.00000
    182     -14.9215      2.00000
    183     -14.9107      2.00000
    184     -14.8947      2.00000
    185     -14.8813      2.00000
    186     -14.8673      2.00000
    187     -14.8556      2.00000
    188     -14.8455      2.00000
    189     -14.8264      2.00000
    190     -14.8214      2.00000
    191     -14.7908      2.00000
    192     -14.7664      2.00000
    193     -14.7539      2.00000
    194     -14.7354      2.00000
    195     -14.7221      2.00000
    196     -14.5559      2.00000
    197     -14.5297      2.00000
    198     -14.4526      2.00000
    199      -6.5128      2.00000
    200      -5.4250      2.00000
    201      -5.3368      2.00000
    202      -5.2471      2.00000
    203      -5.0853      2.00000
    204      -5.0774      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9518      2.00000
    208      -4.9301      2.00000
    209      -4.8825      2.00000
    210      -4.8023      2.00000
    211      -4.7880      2.00000
    212      -4.7448      2.00000
    213      -4.6977      2.00000
    214      -4.6772      2.00000
    215      -4.6643      2.00000
    216      -4.6014      2.00000
    217      -4.5334      2.00000
    218      -3.7217      2.00000
    219      -3.4758      2.00000
    220      -3.3788      2.00000
    221      -3.2580      2.00000
    222      -3.2068      2.00000
    223      -3.1524      2.00000
    224      -3.1337      2.00000
    225      -3.1081      2.00000
    226      -3.0919      2.00000
    227      -3.0594      2.00000
    228      -3.0141      2.00000
    229      -3.0013      2.00000
    230      -2.9587      2.00000
    231      -2.9580      2.00000
    232      -2.9461      2.00000
    233      -2.9352      2.00000
    234      -2.9009      2.00000
    235      -2.8541      2.00000
    236      -2.8347      2.00000
    237      -2.7934      2.00000
    238      -2.7722      2.00000
    239      -2.7684      2.00000
    240      -2.7375      2.00000
    241      -2.7282      2.00000
    242      -2.7205      2.00000
    243      -2.7048      2.00000
    244      -2.6970      2.00000
    245      -2.6901      2.00000
    246      -2.6691      2.00000
    247      -2.6451      2.00000
    248      -2.6331      2.00000
    249      -2.6212      2.00000
    250      -2.5906      2.00000
    251      -2.5828      2.00000
    252      -2.5791      2.00000
    253      -2.5652      2.00000
    254      -2.5312      2.00000
    255      -2.5112      2.00000
    256      -2.4879      2.00000
    257      -2.4801      2.00000
    258      -2.4429      2.00000
    259      -2.4160      2.00000
    260      -2.3915      2.00000
    261      -2.3870      2.00000
    262      -2.3726      2.00000
    263      -2.3426      2.00000
    264      -2.3330      2.00000
    265      -2.2914      2.00000
    266      -2.2821      2.00000
    267      -2.2523      2.00000
    268      -2.2170      2.00000
    269      -2.2005      2.00000
    270      -2.1879      2.00000
    271      -2.1747      2.00000
    272      -2.1474      2.00000
    273      -2.1197      2.00000
    274      -2.0805      2.00000
    275      -2.0223      2.00000
    276      -1.9389      2.00000
    277      -1.6219      2.00000
    278      -1.4946      2.00000
    279      -1.2228      2.00000
    280      -1.1470      2.00000
    281      -1.0900      2.00000
    282      -1.0393      2.00000
    283      -1.0053      2.00000
    284      -0.9907      2.00000
    285      -0.9597      2.00000
    286      -0.8686      2.00000
    287      -0.8513      2.00000
    288      -0.8396      2.00000
    289      -0.8087      2.00000
    290      -0.7830      2.00000
    291      -0.7707      2.00000
    292      -0.7425      2.00000
    293      -0.7331      2.00000
    294      -0.7198      2.00000
    295      -0.6921      2.00000
    296      -0.6828      2.00000
    297      -0.6750      2.00000
    298      -0.6386      2.00000
    299      -0.6213      2.00000
    300      -0.6072      2.00000
    301      -0.5859      2.00000
    302      -0.5583      2.00000
    303      -0.5512      2.00000
    304      -0.5455      2.00000
    305      -0.5311      2.00000
    306      -0.4900      2.00000
    307      -0.4630      2.00000
    308      -0.4589      2.00000
    309      -0.4455      2.00000
    310      -0.4260      2.00000
    311      -0.4050      2.00000
    312      -0.3797      2.00000
    313      -0.3686      2.00000
    314      -0.3641      2.00000
    315      -0.3450      2.00000
    316      -0.3342      2.00000
    317      -0.3062      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2617      2.00000
    322      -0.2347      2.00000
    323      -0.2307      2.00000
    324      -0.2241      2.00000
    325      -0.2178      2.00000
    326      -0.1946      2.00000
    327      -0.1805      2.00000
    328      -0.1649      2.00000
    329      -0.1571      2.00000
    330      -0.1339      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0853      2.00000
    334      -0.0745      2.00000
    335      -0.0521      2.00000
    336      -0.0244      2.00000
    337       0.0015      2.00000
    338       0.0101      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0618      2.00000
    342       0.0765      2.00000
    343       0.0859      2.00000
    344       0.1213      2.00000
    345       0.1514      2.00000
    346       0.1755      2.00000
    347       0.2050      2.00000
    348       0.2141      2.00000
    349       0.2278      2.00000
    350       0.2343      2.00000
    351       0.2588      2.00000
    352       0.2793      2.00000
    353       0.3041      2.00000
    354       0.3310      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4110      2.00000
    358       0.4223      2.00000
    359       0.4616      2.00000
    360       0.4754      2.00000
    361       0.4896      2.00000
    362       0.5316      2.00000
    363       0.5475      2.00000
    364       0.5585      2.00000
    365       0.6527      2.00000
    366       0.6723      2.00000
    367       0.6821      2.00000
    368       0.7034      2.00000
    369       0.7210      2.00000
    370       0.7523      2.00000
    371       0.8306      2.00000
    372       0.8582      2.00000
    373       0.9076      2.00000
    374       0.9215      2.00000
    375       0.9741      2.00000
    376       1.0081      2.00000
    377       1.0136      2.00000
    378       1.0465      2.00000
    379       1.0546      2.00000
    380       1.0907      2.00000
    381       1.1055      2.00000
    382       1.1157      2.00000
    383       1.1585      2.00000
    384       1.1643      2.00000
    385       1.1918      2.00000
    386       1.2001      2.00000
    387       1.2206      2.00000
    388       1.2374      2.00000
    389       1.2526      2.00000
    390       1.2654      2.00000
    391       1.2730      2.00000
    392       1.2868      2.00000
    393       1.2897      2.00000
    394       1.3202      2.00000
    395       1.3375      2.00000
    396       1.3474      2.00000
    397       1.3680      2.00000
    398       1.3766      2.00000
    399       1.3993      2.00000
    400       1.4018      2.00000
    401       1.4155      2.00000
    402       1.4329      2.00000
    403       1.4438      2.00000
    404       1.4713      2.00000
    405       1.4722      2.00000
    406       1.4828      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5139      2.00000
    410       1.5445      2.00000
    411       1.5522      2.00000
    412       1.5702      2.00000
    413       1.6003      2.00000
    414       1.6127      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6492      2.00000
    418       1.6522      2.00000
    419       1.6954      2.00000
    420       1.6987      2.00000
    421       1.7153      2.00000
    422       1.7461      2.00000
    423       1.7666      2.00000
    424       1.7865      2.00000
    425       1.8004      2.00000
    426       1.8227      2.00000
    427       1.8317      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9680      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2485      0.00000
    434       7.9438      0.00000
    435       8.0069      0.00000
    436       8.0741      0.00000
    437       8.0813      0.00000
    438       8.1600      0.00000
    439       8.2340      0.00000
    440       8.3524      0.00000
    441       8.4044      0.00000
    442       8.4402      0.00000
    443       8.4728      0.00000
    444       8.5155      0.00000
    445       8.5719      0.00000
    446       8.5956      0.00000
    447       8.6137      0.00000
    448       8.6284      0.00000
    449       8.6623      0.00000
    450       8.6711      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7689      0.00000
    454       8.7995      0.00000
    455       8.8186      0.00000
    456       8.8277      0.00000
    457       8.8636      0.00000
    458       8.8869      0.00000
    459       8.9081      0.00000
    460       8.9118      0.00000
    461       8.9507      0.00000
    462       8.9832      0.00000
    463       8.9979      0.00000
    464       9.0045      0.00000
    465       9.0307      0.00000
    466       9.0443      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1080      0.00000
    470       9.1238      0.00000
    471       9.1478      0.00000
    472       9.1634      0.00000
    473       9.1792      0.00000
    474       9.2037      0.00000
    475       9.2171      0.00000
    476       9.2292      0.00000
    477       9.2360      0.00000
    478       9.2573      0.00000
    479       9.2614      0.00000
    480       9.2712      0.00000
    481       9.3017      0.00000
    482       9.3148      0.00000
    483       9.3303      0.00000
    484       9.3390      0.00000
    485       9.3643      0.00000
    486       9.3742      0.00000
    487       9.3967      0.00000
    488       9.4035      0.00000
    489       9.4138      0.00000
    490       9.4197      0.00000
    491       9.4378      0.00000
    492       9.4423      0.00000
    493       9.4640      0.00000
    494       9.4765      0.00000
    495       9.4996      0.00000
    496       9.5112      0.00000
    497       9.5280      0.00000
    498       9.5375      0.00000
    499       9.5515      0.00000
    500       9.5681      0.00000
    501       9.5759      0.00000
    502       9.6006      0.00000
    503       9.6069      0.00000
    504       9.6158      0.00000
    505       9.6238      0.00000
    506       9.6373      0.00000
    507       9.6432      0.00000
    508       9.6603      0.00000
    509       9.6774      0.00000
    510       9.6862      0.00000
    511       9.7046      0.00000
    512       9.7112      0.00000
    513       9.7123      0.00000
    514       9.7342      0.00000
    515       9.7677      0.00000
    516       9.7842      0.00000
    517       9.8066      0.00000
    518       9.8196      0.00000
    519       9.8405      0.00000
    520       9.8519      0.00000
    521       9.8551      0.00000
    522       9.8820      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2893      2.00000
      3     -36.2198      2.00000
      4     -36.1668      2.00000
      5     -36.1532      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9539      2.00000
      9     -35.8965      2.00000
     10     -35.8822      2.00000
     11     -35.8570      2.00000
     12     -35.8179      2.00000
     13     -35.7720      2.00000
     14     -35.7563      2.00000
     15     -35.7469      2.00000
     16     -35.7305      2.00000
     17     -35.7276      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6837      2.00000
     21     -35.6583      2.00000
     22     -35.5381      2.00000
     23     -35.5362      2.00000
     24     -35.5285      2.00000
     25     -35.5172      2.00000
     26     -35.4987      2.00000
     27     -35.4964      2.00000
     28     -35.4328      2.00000
     29     -35.4303      2.00000
     30     -35.4225      2.00000
     31     -18.8330      2.00000
     32     -18.6500      2.00000
     33     -18.5981      2.00000
     34     -18.3744      2.00000
     35     -18.3612      2.00000
     36     -18.3268      2.00000
     37     -18.3084      2.00000
     38     -18.2620      2.00000
     39     -18.2257      2.00000
     40     -18.2075      2.00000
     41     -18.1163      2.00000
     42     -18.1027      2.00000
     43     -18.0397      2.00000
     44     -18.0282      2.00000
     45     -18.0159      2.00000
     46     -17.9928      2.00000
     47     -17.9834      2.00000
     48     -17.9155      2.00000
     49     -17.8494      2.00000
     50     -17.6552      2.00000
     51     -17.6283      2.00000
     52     -17.5729      2.00000
     53     -17.5253      2.00000
     54     -17.4874      2.00000
     55     -17.4678      2.00000
     56     -17.4349      2.00000
     57     -17.4219      2.00000
     58     -17.3937      2.00000
     59     -17.3580      2.00000
     60     -17.3322      2.00000
     61     -17.3151      2.00000
     62     -17.2999      2.00000
     63     -17.2685      2.00000
     64     -17.2225      2.00000
     65     -17.2204      2.00000
     66     -17.2130      2.00000
     67     -17.2091      2.00000
     68     -17.1933      2.00000
     69     -17.1835      2.00000
     70     -17.1694      2.00000
     71     -17.1639      2.00000
     72     -17.1320      2.00000
     73     -17.1201      2.00000
     74     -17.1019      2.00000
     75     -17.0789      2.00000
     76     -17.0687      2.00000
     77     -17.0561      2.00000
     78     -17.0441      2.00000
     79     -17.0353      2.00000
     80     -17.0262      2.00000
     81     -17.0134      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9865      2.00000
     85     -16.9747      2.00000
     86     -16.9686      2.00000
     87     -16.9648      2.00000
     88     -16.9601      2.00000
     89     -16.9518      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9117      2.00000
     93     -16.8928      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8650      2.00000
     97     -16.8544      2.00000
     98     -16.8436      2.00000
     99     -16.8420      2.00000
    100     -16.8254      2.00000
    101     -16.8213      2.00000
    102     -16.8125      2.00000
    103     -16.7910      2.00000
    104     -16.7889      2.00000
    105     -16.7850      2.00000
    106     -16.7761      2.00000
    107     -16.7671      2.00000
    108     -16.7547      2.00000
    109     -16.7475      2.00000
    110     -16.7383      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6963      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6791      2.00000
    118     -16.6600      2.00000
    119     -16.6446      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5925      2.00000
    125     -16.5764      2.00000
    126     -16.5681      2.00000
    127     -16.5642      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5370      2.00000
    131     -16.5272      2.00000
    132     -16.4889      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4293      2.00000
    136     -16.3988      2.00000
    137     -16.3952      2.00000
    138     -16.3616      2.00000
    139     -16.3344      2.00000
    140     -15.8635      2.00000
    141     -15.7600      2.00000
    142     -15.7298      2.00000
    143     -15.6875      2.00000
    144     -15.5949      2.00000
    145     -15.5600      2.00000
    146     -15.5347      2.00000
    147     -15.4962      2.00000
    148     -15.4371      2.00000
    149     -15.4077      2.00000
    150     -15.3927      2.00000
    151     -15.3821      2.00000
    152     -15.3760      2.00000
    153     -15.3469      2.00000
    154     -15.3275      2.00000
    155     -15.3159      2.00000
    156     -15.2867      2.00000
    157     -15.2665      2.00000
    158     -15.2392      2.00000
    159     -15.2212      2.00000
    160     -15.2138      2.00000
    161     -15.1977      2.00000
    162     -15.1950      2.00000
    163     -15.1837      2.00000
    164     -15.1776      2.00000
    165     -15.1733      2.00000
    166     -15.1611      2.00000
    167     -15.1577      2.00000
    168     -15.1357      2.00000
    169     -15.1091      2.00000
    170     -15.0961      2.00000
    171     -15.0762      2.00000
    172     -15.0673      2.00000
    173     -15.0472      2.00000
    174     -15.0398      2.00000
    175     -15.0261      2.00000
    176     -15.0037      2.00000
    177     -14.9978      2.00000
    178     -14.9894      2.00000
    179     -14.9744      2.00000
    180     -14.9585      2.00000
    181     -14.9340      2.00000
    182     -14.9227      2.00000
    183     -14.9103      2.00000
    184     -14.8923      2.00000
    185     -14.8877      2.00000
    186     -14.8661      2.00000
    187     -14.8547      2.00000
    188     -14.8398      2.00000
    189     -14.8305      2.00000
    190     -14.8213      2.00000
    191     -14.7892      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7349      2.00000
    195     -14.7230      2.00000
    196     -14.5563      2.00000
    197     -14.5294      2.00000
    198     -14.4527      2.00000
    199      -6.5107      2.00000
    200      -5.4230      2.00000
    201      -5.3089      2.00000
    202      -5.2919      2.00000
    203      -5.0868      2.00000
    204      -5.0734      2.00000
    205      -4.9865      2.00000
    206      -4.9621      2.00000
    207      -4.9566      2.00000
    208      -4.9352      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7027      2.00000
    214      -4.6738      2.00000
    215      -4.6637      2.00000
    216      -4.6019      2.00000
    217      -4.5341      2.00000
    218      -3.6667      2.00000
    219      -3.4854      2.00000
    220      -3.4004      2.00000
    221      -3.2742      2.00000
    222      -3.2479      2.00000
    223      -3.1943      2.00000
    224      -3.1387      2.00000
    225      -3.0890      2.00000
    226      -3.0676      2.00000
    227      -3.0470      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9726      2.00000
    231      -2.9639      2.00000
    232      -2.9566      2.00000
    233      -2.9178      2.00000
    234      -2.9073      2.00000
    235      -2.8599      2.00000
    236      -2.8255      2.00000
    237      -2.7994      2.00000
    238      -2.7909      2.00000
    239      -2.7663      2.00000
    240      -2.7352      2.00000
    241      -2.7274      2.00000
    242      -2.7202      2.00000
    243      -2.7105      2.00000
    244      -2.6990      2.00000
    245      -2.6900      2.00000
    246      -2.6844      2.00000
    247      -2.6487      2.00000
    248      -2.6229      2.00000
    249      -2.6168      2.00000
    250      -2.5874      2.00000
    251      -2.5742      2.00000
    252      -2.5669      2.00000
    253      -2.5528      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4925      2.00000
    257      -2.4748      2.00000
    258      -2.4437      2.00000
    259      -2.4171      2.00000
    260      -2.3871      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3416      2.00000
    264      -2.3274      2.00000
    265      -2.3071      2.00000
    266      -2.2814      2.00000
    267      -2.2497      2.00000
    268      -2.2169      2.00000
    269      -2.1976      2.00000
    270      -2.1833      2.00000
    271      -2.1751      2.00000
    272      -2.1430      2.00000
    273      -2.1216      2.00000
    274      -2.0832      2.00000
    275      -2.0195      2.00000
    276      -1.9405      2.00000
    277      -1.6219      2.00000
    278      -1.4520      2.00000
    279      -1.2246      2.00000
    280      -1.1650      2.00000
    281      -1.0978      2.00000
    282      -1.0682      2.00000
    283      -0.9973      2.00000
    284      -0.9885      2.00000
    285      -0.9581      2.00000
    286      -0.8747      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7895      2.00000
    291      -0.7680      2.00000
    292      -0.7442      2.00000
    293      -0.7382      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6578      2.00000
    298      -0.6429      2.00000
    299      -0.6315      2.00000
    300      -0.6210      2.00000
    301      -0.5988      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5369      2.00000
    306      -0.4925      2.00000
    307      -0.4773      2.00000
    308      -0.4512      2.00000
    309      -0.4489      2.00000
    310      -0.4218      2.00000
    311      -0.3905      2.00000
    312      -0.3859      2.00000
    313      -0.3802      2.00000
    314      -0.3623      2.00000
    315      -0.3388      2.00000
    316      -0.3224      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2779      2.00000
    321      -0.2678      2.00000
    322      -0.2417      2.00000
    323      -0.2351      2.00000
    324      -0.2253      2.00000
    325      -0.2126      2.00000
    326      -0.2046      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1170      2.00000
    332      -0.1147      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0414      2.00000
    336      -0.0156      2.00000
    337      -0.0057      2.00000
    338       0.0140      2.00000
    339       0.0206      2.00000
    340       0.0498      2.00000
    341       0.0647      2.00000
    342       0.0731      2.00000
    343       0.0776      2.00000
    344       0.1374      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2029      2.00000
    348       0.2079      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3061      2.00000
    354       0.3354      2.00000
    355       0.3415      2.00000
    356       0.3848      2.00000
    357       0.4055      2.00000
    358       0.4308      2.00000
    359       0.4495      2.00000
    360       0.4805      2.00000
    361       0.4920      2.00000
    362       0.5189      2.00000
    363       0.5511      2.00000
    364       0.5607      2.00000
    365       0.6519      2.00000
    366       0.6812      2.00000
    367       0.6981      2.00000
    368       0.7098      2.00000
    369       0.7251      2.00000
    370       0.7507      2.00000
    371       0.8322      2.00000
    372       0.8603      2.00000
    373       0.9083      2.00000
    374       0.9500      2.00000
    375       0.9541      2.00000
    376       1.0011      2.00000
    377       1.0068      2.00000
    378       1.0404      2.00000
    379       1.0581      2.00000
    380       1.0910      2.00000
    381       1.1037      2.00000
    382       1.1286      2.00000
    383       1.1427      2.00000
    384       1.1505      2.00000
    385       1.1784      2.00000
    386       1.2149      2.00000
    387       1.2198      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3033      2.00000
    394       1.3266      2.00000
    395       1.3344      2.00000
    396       1.3466      2.00000
    397       1.3741      2.00000
    398       1.3792      2.00000
    399       1.3874      2.00000
    400       1.4128      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4542      2.00000
    405       1.4691      2.00000
    406       1.4844      2.00000
    407       1.4948      2.00000
    408       1.5078      2.00000
    409       1.5207      2.00000
    410       1.5348      2.00000
    411       1.5560      2.00000
    412       1.5806      2.00000
    413       1.5916      2.00000
    414       1.6095      2.00000
    415       1.6219      2.00000
    416       1.6271      2.00000
    417       1.6463      2.00000
    418       1.6648      2.00000
    419       1.6873      2.00000
    420       1.7056      2.00000
    421       1.7222      2.00000
    422       1.7475      2.00000
    423       1.7620      2.00000
    424       1.7876      2.00000
    425       1.8038      2.00000
    426       1.8222      2.00000
    427       1.8328      2.00000
    428       1.8773      2.00000
    429       1.9332      2.00000
    430       1.9684      2.00000
    431       1.9902      2.00000
    432       2.0454      2.00000
    433       7.2558      0.00000
    434       7.8715      0.00000
    435       8.0150      0.00000
    436       8.0970      0.00000
    437       8.1031      0.00000
    438       8.1421      0.00000
    439       8.2887      0.00000
    440       8.3782      0.00000
    441       8.3864      0.00000
    442       8.4406      0.00000
    443       8.4654      0.00000
    444       8.5054      0.00000
    445       8.5342      0.00000
    446       8.5802      0.00000
    447       8.6312      0.00000
    448       8.6461      0.00000
    449       8.6790      0.00000
    450       8.7105      0.00000
    451       8.7436      0.00000
    452       8.7477      0.00000
    453       8.7568      0.00000
    454       8.7796      0.00000
    455       8.8204      0.00000
    456       8.8412      0.00000
    457       8.8727      0.00000
    458       8.8908      0.00000
    459       8.9154      0.00000
    460       8.9223      0.00000
    461       8.9392      0.00000
    462       8.9467      0.00000
    463       8.9896      0.00000
    464       9.0087      0.00000
    465       9.0362      0.00000
    466       9.0370      0.00000
    467       9.0613      0.00000
    468       9.0833      0.00000
    469       9.1057      0.00000
    470       9.1243      0.00000
    471       9.1387      0.00000
    472       9.1456      0.00000
    473       9.1655      0.00000
    474       9.1803      0.00000
    475       9.1956      0.00000
    476       9.2185      0.00000
    477       9.2285      0.00000
    478       9.2502      0.00000
    479       9.2733      0.00000
    480       9.2881      0.00000
    481       9.2981      0.00000
    482       9.3064      0.00000
    483       9.3275      0.00000
    484       9.3425      0.00000
    485       9.3604      0.00000
    486       9.3647      0.00000
    487       9.3810      0.00000
    488       9.3836      0.00000
    489       9.4039      0.00000
    490       9.4219      0.00000
    491       9.4386      0.00000
    492       9.4463      0.00000
    493       9.4635      0.00000
    494       9.4952      0.00000
    495       9.5051      0.00000
    496       9.5205      0.00000
    497       9.5279      0.00000
    498       9.5546      0.00000
    499       9.5557      0.00000
    500       9.5617      0.00000
    501       9.5767      0.00000
    502       9.5911      0.00000
    503       9.5967      0.00000
    504       9.6129      0.00000
    505       9.6268      0.00000
    506       9.6337      0.00000
    507       9.6400      0.00000
    508       9.6521      0.00000
    509       9.6711      0.00000
    510       9.6926      0.00000
    511       9.6949      0.00000
    512       9.7172      0.00000
    513       9.7236      0.00000
    514       9.7420      0.00000
    515       9.7574      0.00000
    516       9.7727      0.00000
    517       9.8143      0.00000
    518       9.8262      0.00000
    519       9.8447      0.00000
    520       9.8590      0.00000
    521       9.8605      0.00000
    522       9.8848      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4160      2.00000
      2     -36.2893      2.00000
      3     -36.2198      2.00000
      4     -36.1668      2.00000
      5     -36.1532      2.00000
      6     -36.1394      2.00000
      7     -36.1022      2.00000
      8     -35.9539      2.00000
      9     -35.8965      2.00000
     10     -35.8822      2.00000
     11     -35.8570      2.00000
     12     -35.8179      2.00000
     13     -35.7720      2.00000
     14     -35.7563      2.00000
     15     -35.7469      2.00000
     16     -35.7305      2.00000
     17     -35.7276      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6837      2.00000
     21     -35.6583      2.00000
     22     -35.5381      2.00000
     23     -35.5362      2.00000
     24     -35.5285      2.00000
     25     -35.5172      2.00000
     26     -35.4987      2.00000
     27     -35.4964      2.00000
     28     -35.4328      2.00000
     29     -35.4303      2.00000
     30     -35.4225      2.00000
     31     -18.8101      2.00000
     32     -18.6548      2.00000
     33     -18.6134      2.00000
     34     -18.3793      2.00000
     35     -18.3698      2.00000
     36     -18.3343      2.00000
     37     -18.2939      2.00000
     38     -18.2694      2.00000
     39     -18.2379      2.00000
     40     -18.2054      2.00000
     41     -18.1135      2.00000
     42     -18.1004      2.00000
     43     -18.0397      2.00000
     44     -18.0373      2.00000
     45     -18.0174      2.00000
     46     -17.9971      2.00000
     47     -17.9776      2.00000
     48     -17.9081      2.00000
     49     -17.8509      2.00000
     50     -17.6717      2.00000
     51     -17.5782      2.00000
     52     -17.5540      2.00000
     53     -17.5280      2.00000
     54     -17.5200      2.00000
     55     -17.4828      2.00000
     56     -17.4122      2.00000
     57     -17.3970      2.00000
     58     -17.3756      2.00000
     59     -17.3512      2.00000
     60     -17.3345      2.00000
     61     -17.3185      2.00000
     62     -17.3139      2.00000
     63     -17.2882      2.00000
     64     -17.2381      2.00000
     65     -17.2146      2.00000
     66     -17.2134      2.00000
     67     -17.2065      2.00000
     68     -17.1909      2.00000
     69     -17.1755      2.00000
     70     -17.1746      2.00000
     71     -17.1614      2.00000
     72     -17.1377      2.00000
     73     -17.1262      2.00000
     74     -17.1115      2.00000
     75     -17.0858      2.00000
     76     -17.0735      2.00000
     77     -17.0634      2.00000
     78     -17.0414      2.00000
     79     -17.0350      2.00000
     80     -17.0213      2.00000
     81     -17.0142      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9825      2.00000
     85     -16.9715      2.00000
     86     -16.9650      2.00000
     87     -16.9541      2.00000
     88     -16.9534      2.00000
     89     -16.9468      2.00000
     90     -16.9294      2.00000
     91     -16.9236      2.00000
     92     -16.9158      2.00000
     93     -16.9023      2.00000
     94     -16.8945      2.00000
     95     -16.8844      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8281      2.00000
    101     -16.8213      2.00000
    102     -16.8038      2.00000
    103     -16.7922      2.00000
    104     -16.7858      2.00000
    105     -16.7787      2.00000
    106     -16.7750      2.00000
    107     -16.7681      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6974      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6699      2.00000
    119     -16.6489      2.00000
    120     -16.6395      2.00000
    121     -16.6226      2.00000
    122     -16.6145      2.00000
    123     -16.5957      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5694      2.00000
    127     -16.5643      2.00000
    128     -16.5498      2.00000
    129     -16.5433      2.00000
    130     -16.5395      2.00000
    131     -16.5306      2.00000
    132     -16.4828      2.00000
    133     -16.4662      2.00000
    134     -16.4306      2.00000
    135     -16.4282      2.00000
    136     -16.3987      2.00000
    137     -16.3980      2.00000
    138     -16.3630      2.00000
    139     -16.3337      2.00000
    140     -15.8848      2.00000
    141     -15.7431      2.00000
    142     -15.7262      2.00000
    143     -15.6795      2.00000
    144     -15.5908      2.00000
    145     -15.5608      2.00000
    146     -15.5459      2.00000
    147     -15.4760      2.00000
    148     -15.4548      2.00000
    149     -15.4096      2.00000
    150     -15.4084      2.00000
    151     -15.3689      2.00000
    152     -15.3571      2.00000
    153     -15.3433      2.00000
    154     -15.3336      2.00000
    155     -15.3221      2.00000
    156     -15.2898      2.00000
    157     -15.2737      2.00000
    158     -15.2405      2.00000
    159     -15.2179      2.00000
    160     -15.2071      2.00000
    161     -15.2026      2.00000
    162     -15.1955      2.00000
    163     -15.1896      2.00000
    164     -15.1744      2.00000
    165     -15.1702      2.00000
    166     -15.1661      2.00000
    167     -15.1607      2.00000
    168     -15.1310      2.00000
    169     -15.1097      2.00000
    170     -15.0927      2.00000
    171     -15.0818      2.00000
    172     -15.0686      2.00000
    173     -15.0467      2.00000
    174     -15.0421      2.00000
    175     -15.0241      2.00000
    176     -15.0073      2.00000
    177     -14.9962      2.00000
    178     -14.9826      2.00000
    179     -14.9772      2.00000
    180     -14.9580      2.00000
    181     -14.9343      2.00000
    182     -14.9209      2.00000
    183     -14.9135      2.00000
    184     -14.8895      2.00000
    185     -14.8865      2.00000
    186     -14.8641      2.00000
    187     -14.8564      2.00000
    188     -14.8456      2.00000
    189     -14.8272      2.00000
    190     -14.8200      2.00000
    191     -14.7906      2.00000
    192     -14.7664      2.00000
    193     -14.7550      2.00000
    194     -14.7354      2.00000
    195     -14.7240      2.00000
    196     -14.5555      2.00000
    197     -14.5289      2.00000
    198     -14.4531      2.00000
    199      -6.5057      2.00000
    200      -5.4323      2.00000
    201      -5.3416      2.00000
    202      -5.2442      2.00000
    203      -5.0809      2.00000
    204      -5.0782      2.00000
    205      -4.9860      2.00000
    206      -4.9709      2.00000
    207      -4.9645      2.00000
    208      -4.9329      2.00000
    209      -4.8773      2.00000
    210      -4.7978      2.00000
    211      -4.7913      2.00000
    212      -4.7480      2.00000
    213      -4.7072      2.00000
    214      -4.6739      2.00000
    215      -4.6596      2.00000
    216      -4.5992      2.00000
    217      -4.5350      2.00000
    218      -3.6675      2.00000
    219      -3.4421      2.00000
    220      -3.3964      2.00000
    221      -3.2773      2.00000
    222      -3.2399      2.00000
    223      -3.1622      2.00000
    224      -3.1059      2.00000
    225      -3.1001      2.00000
    226      -3.0809      2.00000
    227      -3.0776      2.00000
    228      -3.0130      2.00000
    229      -2.9962      2.00000
    230      -2.9769      2.00000
    231      -2.9573      2.00000
    232      -2.9273      2.00000
    233      -2.9177      2.00000
    234      -2.9017      2.00000
    235      -2.8661      2.00000
    236      -2.8282      2.00000
    237      -2.8142      2.00000
    238      -2.7824      2.00000
    239      -2.7604      2.00000
    240      -2.7478      2.00000
    241      -2.7459      2.00000
    242      -2.7260      2.00000
    243      -2.7152      2.00000
    244      -2.7044      2.00000
    245      -2.6957      2.00000
    246      -2.6677      2.00000
    247      -2.6601      2.00000
    248      -2.6311      2.00000
    249      -2.6142      2.00000
    250      -2.5917      2.00000
    251      -2.5783      2.00000
    252      -2.5637      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4899      2.00000
    257      -2.4758      2.00000
    258      -2.4407      2.00000
    259      -2.4139      2.00000
    260      -2.3971      2.00000
    261      -2.3856      2.00000
    262      -2.3738      2.00000
    263      -2.3401      2.00000
    264      -2.3343      2.00000
    265      -2.2975      2.00000
    266      -2.2811      2.00000
    267      -2.2523      2.00000
    268      -2.2210      2.00000
    269      -2.2019      2.00000
    270      -2.1850      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1191      2.00000
    274      -2.0783      2.00000
    275      -2.0167      2.00000
    276      -1.9394      2.00000
    277      -1.6229      2.00000
    278      -1.5204      2.00000
    279      -1.2279      2.00000
    280      -1.1339      2.00000
    281      -1.0891      2.00000
    282      -1.0425      2.00000
    283      -0.9770      2.00000
    284      -0.9694      2.00000
    285      -0.9536      2.00000
    286      -0.9078      2.00000
    287      -0.8691      2.00000
    288      -0.8208      2.00000
    289      -0.8050      2.00000
    290      -0.7867      2.00000
    291      -0.7673      2.00000
    292      -0.7619      2.00000
    293      -0.7216      2.00000
    294      -0.7158      2.00000
    295      -0.6951      2.00000
    296      -0.6836      2.00000
    297      -0.6751      2.00000
    298      -0.6498      2.00000
    299      -0.6287      2.00000
    300      -0.6228      2.00000
    301      -0.6089      2.00000
    302      -0.5575      2.00000
    303      -0.5485      2.00000
    304      -0.5363      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4694      2.00000
    308      -0.4571      2.00000
    309      -0.4453      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3797      2.00000
    313      -0.3750      2.00000
    314      -0.3576      2.00000
    315      -0.3474      2.00000
    316      -0.3203      2.00000
    317      -0.3100      2.00000
    318      -0.2967      2.00000
    319      -0.2887      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2492      2.00000
    323      -0.2380      2.00000
    324      -0.2244      2.00000
    325      -0.2139      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1668      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1236      2.00000
    332      -0.1130      2.00000
    333      -0.0879      2.00000
    334      -0.0644      2.00000
    335      -0.0590      2.00000
    336      -0.0131      2.00000
    337       0.0061      2.00000
    338       0.0109      2.00000
    339       0.0271      2.00000
    340       0.0476      2.00000
    341       0.0756      2.00000
    342       0.0817      2.00000
    343       0.0871      2.00000
    344       0.1212      2.00000
    345       0.1592      2.00000
    346       0.1679      2.00000
    347       0.1990      2.00000
    348       0.2143      2.00000
    349       0.2221      2.00000
    350       0.2429      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3026      2.00000
    354       0.3360      2.00000
    355       0.3483      2.00000
    356       0.3844      2.00000
    357       0.4066      2.00000
    358       0.4242      2.00000
    359       0.4550      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5561      2.00000
    365       0.6507      2.00000
    366       0.6549      2.00000
    367       0.6801      2.00000
    368       0.7068      2.00000
    369       0.7232      2.00000
    370       0.8070      2.00000
    371       0.8274      2.00000
    372       0.8679      2.00000
    373       0.9088      2.00000
    374       0.9187      2.00000
    375       0.9554      2.00000
    376       0.9971      2.00000
    377       1.0220      2.00000
    378       1.0470      2.00000
    379       1.0505      2.00000
    380       1.0761      2.00000
    381       1.0878      2.00000
    382       1.1045      2.00000
    383       1.1458      2.00000
    384       1.1726      2.00000
    385       1.1962      2.00000
    386       1.2092      2.00000
    387       1.2253      2.00000
    388       1.2423      2.00000
    389       1.2488      2.00000
    390       1.2572      2.00000
    391       1.2730      2.00000
    392       1.2825      2.00000
    393       1.2935      2.00000
    394       1.3268      2.00000
    395       1.3403      2.00000
    396       1.3478      2.00000
    397       1.3738      2.00000
    398       1.3936      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4173      2.00000
    402       1.4313      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5093      2.00000
    408       1.5146      2.00000
    409       1.5227      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5744      2.00000
    413       1.5981      2.00000
    414       1.6092      2.00000
    415       1.6162      2.00000
    416       1.6248      2.00000
    417       1.6462      2.00000
    418       1.6657      2.00000
    419       1.6925      2.00000
    420       1.7007      2.00000
    421       1.7143      2.00000
    422       1.7372      2.00000
    423       1.7665      2.00000
    424       1.7811      2.00000
    425       1.8054      2.00000
    426       1.8215      2.00000
    427       1.8391      2.00000
    428       1.8724      2.00000
    429       1.9342      2.00000
    430       1.9684      2.00000
    431       1.9918      2.00000
    432       2.0457      2.00000
    433       7.2108      0.00000
    434       7.9337      0.00000
    435       7.9907      0.00000
    436       8.0614      0.00000
    437       8.1163      0.00000
    438       8.1383      0.00000
    439       8.2739      0.00000
    440       8.3361      0.00000
    441       8.4029      0.00000
    442       8.4705      0.00000
    443       8.4900      0.00000
    444       8.5119      0.00000
    445       8.5643      0.00000
    446       8.6005      0.00000
    447       8.6094      0.00000
    448       8.6370      0.00000
    449       8.6661      0.00000
    450       8.6946      0.00000
    451       8.7138      0.00000
    452       8.7407      0.00000
    453       8.7696      0.00000
    454       8.7993      0.00000
    455       8.8268      0.00000
    456       8.8436      0.00000
    457       8.8554      0.00000
    458       8.8786      0.00000
    459       8.8988      0.00000
    460       8.9441      0.00000
    461       8.9581      0.00000
    462       8.9750      0.00000
    463       8.9953      0.00000
    464       9.0166      0.00000
    465       9.0310      0.00000
    466       9.0457      0.00000
    467       9.0554      0.00000
    468       9.0964      0.00000
    469       9.1130      0.00000
    470       9.1417      0.00000
    471       9.1501      0.00000
    472       9.1635      0.00000
    473       9.1878      0.00000
    474       9.1982      0.00000
    475       9.2146      0.00000
    476       9.2247      0.00000
    477       9.2352      0.00000
    478       9.2407      0.00000
    479       9.2553      0.00000
    480       9.2644      0.00000
    481       9.2969      0.00000
    482       9.3080      0.00000
    483       9.3348      0.00000
    484       9.3445      0.00000
    485       9.3582      0.00000
    486       9.3677      0.00000
    487       9.3735      0.00000
    488       9.3889      0.00000
    489       9.4042      0.00000
    490       9.4084      0.00000
    491       9.4317      0.00000
    492       9.4349      0.00000
    493       9.4655      0.00000
    494       9.4769      0.00000
    495       9.4939      0.00000
    496       9.5216      0.00000
    497       9.5392      0.00000
    498       9.5494      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5984      0.00000
    503       9.6020      0.00000
    504       9.6152      0.00000
    505       9.6273      0.00000
    506       9.6482      0.00000
    507       9.6564      0.00000
    508       9.6638      0.00000
    509       9.6857      0.00000
    510       9.7007      0.00000
    511       9.7064      0.00000
    512       9.7165      0.00000
    513       9.7229      0.00000
    514       9.7408      0.00000
    515       9.7623      0.00000
    516       9.7804      0.00000
    517       9.7983      0.00000
    518       9.8086      0.00000
    519       9.8258      0.00000
    520       9.8530      0.00000
    521       9.8611      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.588  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.22179-16756.55472-15822.24821     4.73429     1.33813   -50.67503
  Hartree  5566.05529  5664.14971  6099.17920     4.09284     3.95524   -25.19969
  E(xc)   -4054.10210 -4053.41037 -4049.04265     0.13973    -0.23910    -0.10229
  Local   -1895.40896 -2172.77794 -3467.48978    -5.23923   -10.71897    70.84924
  n-local -2183.69316 -2182.96877 -2200.13877     0.16039     1.04813    -0.84471
  augment  1164.24925  1163.48419  1164.42015    -0.28082     0.17685     0.46989
  Kinetic 15141.76545 15124.44185 15062.57541    -6.09396     3.16301     5.35712
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45252   -49.73255   -48.84116    -2.48676    -1.27672    -0.14547
  in kB     -47.38041   -48.63212   -47.76045    -2.43174    -1.24847    -0.14225
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.101E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.290E-03 -.192E-03 -.200E-03
   0.974E+02 0.559E+01 0.982E+02   -.117E+03 0.267E+01 -.125E+03   0.198E+02 -.825E+01 0.266E+02   0.379E-03 0.408E-03 -.218E-04
   0.107E+03 0.794E+01 0.913E+02   -.125E+03 0.228E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.429E-03 0.419E-04 0.698E-04
   -.889E+02 0.412E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.710E-04 -.119E-03 0.641E-04
   -.113E+03 0.366E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.887E+01 -.272E+02   0.395E-03 0.265E-03 -.242E-03
   -.902E+02 -.990E+00 -.993E+02   0.107E+03 -.960E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.224E-03 -.274E-03 0.253E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.928E+00 0.199E+02 0.265E+02   -.120E-04 -.213E-03 -.277E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.329E+01 0.205E+02 0.272E+02   -.378E-03 0.177E-03 -.242E-03
   -.649E+02 0.898E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.609E+00 0.201E+02 0.250E+02   0.543E-03 0.370E-04 0.238E-03
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.104E+01 -.196E+02 -.266E+02   -.168E-03 -.106E-03 -.817E-04
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.328E+01 -.207E+02 -.275E+02   -.355E-03 -.864E-04 -.307E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.393E+00 -.197E+02 -.275E+02   -.190E-03 -.139E-03 -.776E-04
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.723E-04 -.297E-03 -.215E-03
   -.362E+02 -.838E+02 0.994E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.932E+01 0.279E+02   0.101E-03 0.621E-03 -.983E-04
   -.436E+02 -.928E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.817E+01 0.266E+02   -.623E-04 -.288E-03 -.226E-03
   0.414E+02 0.695E+02 -.103E+03   -.584E+02 -.771E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   -.108E-03 -.154E-03 0.215E-03
   0.559E+02 0.713E+02 -.989E+02   -.739E+02 -.777E+02 0.128E+03   0.180E+02 0.643E+01 -.289E+02   0.685E-03 0.125E-02 0.427E-03
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.844E+02 0.129E+03   0.173E+02 0.849E+01 -.279E+02   -.174E-03 0.442E-04 0.331E-03
   -.912E+02 -.552E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.993E-04 -.230E-03 0.104E-03
   -.995E+02 -.107E+01 0.988E+02   0.116E+03 -.846E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.177E-03 0.104E-03 -.245E-03
   -.910E+02 -.127E+01 0.104E+03   0.108E+03 -.835E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.257E-03 -.473E-04 0.153E-03
   0.856E+02 0.113E+01 -.102E+03   -.102E+03 0.941E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.208E-03 -.121E-03 0.692E-04
   0.904E+02 0.215E+01 -.919E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.194E-03 0.192E-03 -.414E-03
   0.843E+02 0.658E+01 -.101E+03   -.100E+03 0.326E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.317E-03 -.198E-03 -.808E-04
   0.514E+02 -.782E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.728E-01 -.199E+02 0.272E+02   -.208E-03 -.264E-03 0.391E-03
   0.574E+02 -.829E+02 0.995E+02   -.574E+02 0.103E+03 -.128E+03   0.629E-02 -.196E+02 0.283E+02   0.104E-03 -.893E-04 -.416E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.194E+00 -.196E+02 0.265E+02   0.159E-03 0.153E-04 0.105E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.989E-04 -.306E-03 0.324E-03
   -.513E+02 0.811E+02 -.842E+02   0.485E+02 -.101E+03 0.110E+03   0.290E+01 0.196E+02 -.254E+02   0.139E-03 -.245E-03 -.173E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.731E+00 0.200E+02 -.280E+02   -.141E-03 -.854E-04 0.233E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.871E-04 0.199E-04 -.120E-04
   0.525E+02 0.624E+02 0.109E+03   -.678E+02 -.719E+02 -.136E+03   0.152E+02 0.944E+01 0.261E+02   0.721E-03 0.808E-03 0.634E-03
   0.470E+02 0.816E+02 0.988E+02   -.643E+02 -.921E+02 -.125E+03   0.174E+02 0.104E+02 0.258E+02   -.258E-03 -.654E-03 0.147E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   0.868E-06 0.220E-04 -.816E-04
   -.496E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.901E+01 -.255E+02   0.107E-03 0.978E-04 -.212E-03
   -.416E+02 -.850E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.227E-03 0.918E-03 0.831E-04
   -.643E+02 -.237E+02 -.195E+01   0.901E+02 0.429E+02 0.237E+01   -.258E+02 -.192E+02 -.427E+00   -.199E-03 -.779E-04 -.102E-03
   -.730E+02 -.269E+02 -.123E+02   0.989E+02 0.458E+02 0.139E+02   -.259E+02 -.190E+02 -.154E+01   0.373E-03 -.192E-03 -.260E-03
   -.625E+02 -.251E+02 -.809E+00   0.885E+02 0.443E+02 0.142E+01   -.260E+02 -.191E+02 -.608E+00   -.120E-03 -.257E-03 0.534E-03
   0.616E+02 0.240E+02 0.228E+01   -.874E+02 -.429E+02 -.285E+01   0.258E+02 0.190E+02 0.571E+00   -.968E-04 -.388E-04 0.223E-03
   0.743E+02 0.191E+02 0.113E+00   -.979E+02 -.410E+02 -.540E+00   0.236E+02 0.218E+02 0.424E+00   0.690E-03 -.515E-03 -.396E-03
   0.651E+02 0.229E+02 0.425E+01   -.908E+02 -.419E+02 -.440E+01   0.257E+02 0.191E+02 0.138E+00   -.283E-03 -.296E-03 -.589E-04
   0.524E+02 -.415E+02 -.173E+01   -.819E+02 0.542E+02 0.192E+01   0.295E+02 -.127E+02 -.190E+00   -.232E-03 -.925E-04 -.210E-03
   0.534E+02 -.371E+02 -.579E+01   -.828E+02 0.508E+02 0.560E+01   0.295E+02 -.136E+02 0.188E+00   -.972E-04 -.379E-03 -.166E-03
   0.506E+02 -.522E+02 0.140E+01   -.798E+02 0.650E+02 -.793E+00   0.293E+02 -.129E+02 -.610E+00   0.883E-04 0.193E-03 0.162E-03
   -.524E+02 0.459E+02 0.164E+01   0.818E+02 -.586E+02 -.192E+01   -.293E+02 0.127E+02 0.285E+00   -.338E-04 -.792E-04 0.133E-03
   -.588E+02 0.230E+02 0.598E+01   0.895E+02 -.346E+02 -.652E+01   -.307E+02 0.116E+02 0.546E+00   0.375E-03 0.301E-03 -.305E-03
   -.523E+02 0.421E+02 0.352E+01   0.818E+02 -.550E+02 -.355E+01   -.294E+02 0.128E+02 0.273E-01   0.210E-03 -.257E-03 0.288E-03
   0.115E+02 0.665E+02 0.447E+01   -.778E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.402E+00   -.174E-03 -.487E-03 -.158E-03
   0.120E+02 0.705E+02 0.384E+01   -.763E+01 -.102E+03 -.464E+01   -.436E+01 0.317E+02 0.808E+00   -.353E-03 0.112E-03 -.217E-03
   0.913E+01 0.709E+02 0.123E+02   -.541E+01 -.103E+03 -.130E+02   -.372E+01 0.320E+02 0.675E+00   -.409E-03 0.108E-03 0.164E-03
   -.954E+01 -.691E+02 -.708E+01   0.608E+01 0.101E+03 0.778E+01   0.346E+01 -.320E+02 -.708E+00   -.106E-03 -.229E-03 0.157E-03
   0.149E+02 -.557E+02 -.546E+01   -.225E+02 0.869E+02 0.569E+01   0.751E+01 -.312E+02 -.228E+00   0.122E-03 0.822E-04 -.319E-03
   -.112E+02 -.658E+02 -.340E+01   0.742E+01 0.976E+02 0.416E+01   0.374E+01 -.318E+02 -.764E+00   -.122E-03 0.322E-04 0.200E-03
   -.860E+02 0.133E+02 0.624E+01   0.114E+03 0.148E+01 -.735E+01   -.285E+02 -.148E+02 0.110E+01   -.234E-03 -.274E-03 -.317E-03
   -.843E+02 0.819E+01 0.171E+02   0.112E+03 0.721E+01 -.201E+02   -.282E+02 -.154E+02 0.305E+01   0.120E-03 0.119E-04 0.955E-04
   -.875E+02 0.177E+02 0.641E+01   0.116E+03 -.283E+01 -.715E+01   -.285E+02 -.149E+02 0.736E+00   -.216E-03 -.244E-03 0.214E-04
   0.864E+02 -.133E+02 -.437E+01   -.115E+03 -.138E+01 0.424E+01   0.286E+02 0.147E+02 0.133E+00   -.179E-03 -.349E-03 0.184E-03
   0.669E+02 0.103E+02 -.217E+02   -.931E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.239E+01   -.407E-04 0.225E-04 -.139E-03
   0.853E+02 -.122E+02 0.188E+01   -.114E+03 -.260E+01 -.185E+01   0.285E+02 0.148E+02 -.254E-01   -.480E-03 -.283E-03 0.277E-03
   0.318E+02 -.810E+02 0.523E+01   -.588E+02 0.983E+02 -.626E+01   0.270E+02 -.172E+02 0.103E+01   -.265E-03 0.586E-04 -.232E-03
   0.305E+02 -.793E+02 0.632E+01   -.576E+02 0.966E+02 -.872E+01   0.272E+02 -.172E+02 0.239E+01   0.419E-03 -.137E-03 0.460E-04
   0.322E+02 -.869E+02 0.485E+01   -.595E+02 0.104E+03 -.546E+01   0.273E+02 -.175E+02 0.607E+00   0.349E-03 -.202E-03 0.184E-03
   -.331E+02 0.821E+02 -.248E+01   0.602E+02 -.995E+02 0.208E+01   -.271E+02 0.175E+02 0.404E+00   -.386E-03 0.180E-03 0.231E-03
   -.559E+02 0.514E+02 -.178E+01   0.842E+02 -.649E+02 0.272E+01   -.282E+02 0.134E+02 -.937E+00   0.682E-04 -.469E-04 -.340E-03
   -.322E+02 0.799E+02 0.123E+01   0.592E+02 -.972E+02 -.120E+01   -.271E+02 0.172E+02 -.394E-01   -.369E-04 -.136E-03 0.121E-03
   0.548E+02 0.674E+02 -.302E+01   -.562E+02 -.994E+02 0.316E+01   0.140E+01 0.320E+02 -.142E+00   -.471E-04 -.396E-03 -.167E-03
   0.639E+02 0.689E+02 -.920E+01   -.662E+02 -.101E+03 0.935E+01   0.233E+01 0.321E+02 -.157E+00   0.877E-05 -.370E-03 -.287E-03
   0.530E+02 0.641E+02 -.104E+02   -.543E+02 -.961E+02 0.125E+02   0.126E+01 0.320E+02 -.206E+01   0.228E-04 0.251E-03 0.644E-03
   -.518E+02 -.672E+02 0.936E+01   0.531E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.209E+01   -.554E-04 -.892E-04 0.203E-03
   -.410E+02 -.669E+02 0.248E+02   0.413E+02 0.989E+02 -.302E+02   -.289E+00 -.320E+02 0.543E+01   0.363E-03 0.689E-03 -.907E-03
   -.547E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.121E+02   -.143E+01 -.321E+02 0.130E+01   0.173E-04 -.710E-04 -.967E-04
   -.669E-01 0.212E+00 0.310E+02   0.241E+00 0.256E+00 -.639E+02   -.175E+00 -.469E+00 0.329E+02   -.933E-04 -.119E-03 -.144E-03
   -.329E+01 -.272E+01 0.198E+02   0.521E+01 0.729E+01 -.527E+02   -.191E+01 -.455E+01 0.329E+02   0.226E-03 0.246E-03 0.244E-02
   0.223E+01 0.268E+01 0.517E+02   -.204E+01 -.198E+01 -.845E+02   -.183E+00 -.701E+00 0.328E+02   0.118E-03 0.179E-03 -.145E-02
   -.543E+00 0.188E-01 0.279E+02   0.976E+00 0.855E+00 -.607E+02   -.435E+00 -.874E+00 0.329E+02   -.550E-04 0.328E-04 -.330E-03
   0.399E+02 0.905E+02 0.830E+00   -.505E+02 -.120E+03 -.227E+02   0.106E+02 0.292E+02 0.219E+02   -.242E-04 0.280E-03 0.234E-02
   0.420E+00 -.398E-01 0.354E+02   -.305E+00 0.614E+00 -.682E+02   -.117E+00 -.576E+00 0.329E+02   -.862E-04 -.105E-03 0.383E-03
   0.107E+03 0.465E+02 0.445E+01   -.105E+03 -.473E+02 -.434E+01   -.191E+01 0.811E+00 -.107E+00   0.803E-04 0.271E-04 -.175E-03
   0.100E+03 0.348E+02 -.263E+02   -.984E+02 -.358E+02 0.250E+02   -.188E+01 0.970E+00 0.131E+01   0.102E-03 0.321E-03 -.172E-03
   0.115E+03 0.545E+02 0.207E+02   -.113E+03 -.552E+02 -.198E+02   -.186E+01 0.721E+00 -.892E+00   -.331E-03 -.449E-03 0.202E-03
   -.108E+03 -.484E+02 -.497E+01   0.106E+03 0.491E+02 0.451E+01   0.199E+01 -.754E+00 0.461E+00   0.136E-03 0.126E-03 0.403E-03
   -.120E+03 -.794E+02 -.102E+02   0.117E+03 0.782E+02 0.101E+02   0.308E+01 0.119E+01 0.921E-01   -.166E-03 -.812E-04 -.395E-03
   -.107E+03 -.459E+02 0.180E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.790E+00 -.561E+00   0.161E-03 -.355E-04 0.349E-03
   -.964E+02 0.691E+02 0.498E+01   0.961E+02 -.670E+02 -.494E+01   0.340E+00 -.208E+01 -.334E-01   0.207E-03 -.961E-04 -.255E-03
   -.955E+02 0.663E+02 -.159E+02   0.953E+02 -.644E+02 0.150E+02   0.239E+00 -.183E+01 0.932E+00   0.117E-03 0.216E-03 -.306E-03
   -.979E+02 0.784E+02 0.279E+02   0.978E+02 -.764E+02 -.271E+02   0.126E+00 -.205E+01 -.760E+00   0.533E-03 0.203E-03 0.257E-03
   0.917E+02 -.703E+02 -.205E+01   -.914E+02 0.681E+02 0.185E+01   -.298E+00 0.212E+01 0.199E+00   -.798E-04 -.155E-03 0.241E-03
   0.108E+03 -.371E+02 -.504E+01   -.106E+03 0.353E+02 0.526E+01   -.222E+01 0.182E+01 -.218E+00   -.244E-03 0.260E-03 -.226E-03
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.301E+00 0.213E+01 -.553E+00   0.185E-03 -.409E-04 0.433E-03
   -.117E+02 -.118E+03 0.620E+01   0.100E+02 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.130E+00   0.878E-04 -.195E-04 -.117E-03
   -.100E+02 -.117E+03 -.154E+02   0.856E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.595E+00   -.226E-04 -.572E-05 -.139E-03
   -.719E+01 -.120E+03 0.357E+02   0.557E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   -.134E-03 0.417E-03 0.322E-03
   0.132E+02 0.112E+03 -.488E+01   -.115E+02 -.111E+03 0.448E+01   -.164E+01 -.129E+01 0.395E+00   0.105E-03 -.767E-04 0.265E-03
   -.544E+02 0.106E+03 -.802E+01   0.531E+02 -.104E+03 0.785E+01   0.125E+01 -.260E+01 0.162E+00   -.184E-03 0.204E-03 -.345E-03
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.463E+00   -.742E-04 0.538E-04 0.261E-03
   0.645E+01 0.557E+01 -.708E+02   -.626E+01 -.547E+01 0.703E+02   -.192E+00 -.103E+00 0.520E+00   -.860E-04 -.102E-03 0.122E-03
   -.656E+01 -.162E+02 -.296E+02   0.628E+01 0.158E+02 0.306E+02   0.286E+00 0.433E+00 -.992E+00   0.480E-04 -.318E-03 -.381E-03
   0.279E+01 -.787E+00 -.449E+02   -.274E+01 0.759E+00 0.453E+02   -.576E-01 0.225E-01 -.428E+00   -.734E-04 0.202E-03 0.290E-04
   -.542E+00 0.949E+01 0.364E+02   0.655E+00 -.930E+01 -.372E+02   -.111E+00 -.194E+00 0.818E+00   0.132E-03 0.444E-04 0.258E-03
   0.102E+01 -.431E+01 0.650E+02   -.140E+01 0.446E+01 -.641E+02   0.376E+00 -.154E+00 -.883E+00   -.468E-04 -.185E-04 -.401E-03
   -.191E+01 -.369E+00 0.587E+02   0.188E+01 0.380E+00 -.586E+02   0.265E-01 -.117E-01 -.151E+00   -.727E-04 0.279E-03 -.209E-03
   0.380E+01 -.630E+00 -.599E+02   -.370E+01 0.601E+00 0.598E+02   -.992E-01 0.255E-01 0.170E+00   -.250E-04 0.281E-03 0.291E-04
   0.112E+02 -.151E+02 -.637E+02   -.114E+02 0.149E+02 0.629E+02   0.200E+00 0.190E+00 0.752E+00   0.451E-04 -.906E-04 -.554E-03
   0.432E+01 -.295E+01 -.378E+02   -.428E+01 0.293E+01 0.386E+02   -.366E-01 0.187E-01 -.833E+00   0.241E-03 -.391E-04 0.892E-03
   -.343E+01 0.394E+01 0.444E+02   0.340E+01 -.389E+01 -.448E+02   0.211E-01 -.535E-01 0.436E+00   -.399E-04 0.204E-03 0.447E-04
   -.272E+01 0.218E+02 0.307E+02   0.295E+01 -.218E+02 -.317E+02   -.235E+00 -.807E-01 0.936E+00   0.984E-04 -.473E-03 -.426E-03
   -.528E+01 -.278E+01 0.699E+02   0.512E+01 0.277E+01 -.694E+02   0.157E+00 0.128E-01 -.535E+00   -.295E-03 0.143E-03 0.706E-03
   0.102E+02 0.415E+02 0.222E+01   -.112E+02 -.407E+02 -.204E+01   0.102E+01 -.748E+00 -.176E+00   -.220E-03 -.336E-03 -.244E-03
   0.127E+02 0.393E+02 0.452E+01   -.137E+02 -.386E+02 -.462E+01   0.974E+00 -.656E+00 0.985E-01   -.282E-04 0.115E-03 -.104E-03
   0.841E+01 0.456E+02 0.337E+01   -.936E+01 -.449E+02 -.287E+01   0.957E+00 -.759E+00 -.510E+00   -.232E-03 0.564E-04 -.327E-04
   -.752E+01 -.426E+02 -.105E+01   0.850E+01 0.417E+02 0.861E+00   -.983E+00 0.818E+00 0.194E+00   -.934E-04 -.355E-03 0.136E-03
   -.174E+02 -.295E+02 -.720E+01   0.193E+02 0.285E+02 0.702E+01   -.185E+01 0.101E+01 0.176E+00   0.723E-04 0.224E-03 -.227E-03
   -.101E+02 -.406E+02 0.297E+01   0.111E+02 0.398E+02 -.256E+01   -.103E+01 0.790E+00 -.406E+00   -.155E-03 -.131E-03 0.215E-03
   -.411E+02 -.129E+02 0.178E+01   0.409E+02 0.117E+02 -.167E+01   0.159E+00 0.125E+01 -.102E+00   -.162E-03 -.115E-03 -.146E-03
   -.431E+02 -.171E+02 0.166E+01   0.428E+02 0.158E+02 -.216E+01   0.292E+00 0.133E+01 0.510E+00   0.354E-05 0.486E-04 -.331E-03
   -.441E+02 -.125E+02 0.897E+00   0.438E+02 0.115E+02 -.269E+00   0.264E+00 0.103E+01 -.627E+00   0.898E-04 -.223E-03 0.287E-03
   0.399E+02 0.132E+02 -.441E+00   -.397E+02 -.120E+02 0.483E+00   -.210E+00 -.126E+01 -.395E-01   -.123E-03 -.264E-04 0.125E-03
   0.455E+02 -.385E+01 -.195E+01   -.455E+02 0.593E+01 0.206E+01   0.723E-01 -.208E+01 -.115E+00   0.286E-03 -.256E-03 -.313E-03
   0.410E+02 0.128E+02 0.277E+01   -.408E+02 -.115E+02 -.240E+01   -.188E+00 -.135E+01 -.371E+00   -.121E-03 -.187E-03 0.679E-06
   0.313E+02 -.285E+02 0.175E+00   -.301E+02 0.290E+02 -.426E-02   -.113E+01 -.529E+00 -.169E+00   -.142E-03 -.160E-03 -.241E-03
   0.324E+02 -.295E+02 -.643E+01   -.315E+02 0.298E+02 0.613E+01   -.817E+00 -.350E+00 0.304E+00   -.211E-05 0.115E-03 -.197E-03
   0.296E+02 -.360E+02 0.311E+01   -.284E+02 0.365E+02 -.242E+01   -.115E+01 -.506E+00 -.694E+00   0.204E-03 0.255E-03 0.105E-03
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.554E+00 0.183E+00   -.145E-03 -.569E-04 0.810E-04
   -.166E+02 0.151E+02 0.111E+02   0.164E+02 -.153E+02 -.896E+01   0.145E+00 0.199E+00 -.214E+01   0.264E-03 0.491E-03 -.482E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.435E+00 -.409E+00   0.687E-05 -.247E-03 0.155E-03
   0.786E+00 0.163E+01 -.747E+02   -.891E+00 -.181E+01 0.825E+02   0.106E+00 0.183E+00 -.786E+01   -.791E-05 0.296E-05 -.367E-04
   0.133E+01 -.151E+01 -.777E+02   -.999E+00 0.286E+01 0.857E+02   -.332E+00 -.135E+01 -.799E+01   0.238E-05 0.582E-05 0.842E-04
   0.142E+00 0.846E+00 -.749E+02   -.164E+00 -.970E+00 0.828E+02   0.193E-01 0.120E+00 -.785E+01   -.436E-05 -.723E-06 0.271E-04
   0.316E+00 0.881E+00 -.751E+02   -.360E+00 -.983E+00 0.830E+02   0.419E-01 0.989E-01 -.786E+01   -.181E-05 -.708E-07 0.203E-04
   -.782E+01 -.120E+02 0.246E+02   0.941E+01 0.162E+02 -.273E+02   -.158E+01 -.411E+01 0.269E+01   0.320E-04 0.554E-04 -.702E-05
   0.522E+00 0.171E+01 -.735E+02   -.567E+00 -.193E+01 0.813E+02   0.462E-01 0.215E+00 -.783E+01   -.813E-06 0.110E-04 -.582E-04
   0.360E+01 0.900E+01 -.752E+02   -.406E+01 -.100E+02 0.830E+02   0.470E+00 0.107E+01 -.784E+01   0.164E-04 0.631E-05 -.148E-03
 -----------------------------------------------------------------------------------------------
   -.647E+01 -.148E+02 -.141E+03   0.576E-12 -.208E-12 0.995E-13   0.647E+01 0.148E+02 0.141E+03   -.847E-03 -.175E-02 0.203E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83427      0.69895      0.43127        -0.004149     -0.003180     -0.000603
      2.74505      0.64172      7.37663         0.004453      0.005615     -0.003201
      2.83284      0.68132     14.24729        -0.004038      0.002113     -0.002450
      1.89556      7.52829      6.37935        -0.000881     -0.001363      0.001007
      2.09694      7.57823     13.25493         0.002770      0.002513     -0.001664
      1.90474      7.54915     20.20773         0.000320     -0.002915     -0.001617
      7.56716      2.12136      0.44631        -0.001088     -0.002873     -0.000124
      7.65454      2.09098      7.38871        -0.005984      0.000880     -0.005470
      7.49556      2.13263     14.28373         0.005625     -0.000061      0.000197
     -2.69884      6.12323      6.36454        -0.003651     -0.000864     -0.000487
     -2.89980      6.21704     13.22052        -0.003795     -0.001823     -0.002052
     -2.72986      6.13723     20.19227        -0.003683     -0.003049     -0.002273
      3.94608      5.44678      0.41525        -0.001302     -0.004316     -0.002654
      3.93424      5.37350      7.32468         0.000602      0.008186      0.001239
      3.91732      5.32521     14.18498        -0.001437     -0.006549     -0.005923
      0.83176      2.93009      6.41180        -0.000938     -0.002156     -0.002176
      0.81682      2.88721     13.39766         0.013921      0.024826      0.002751
      0.83526      2.90752     20.23180         0.000099      0.003202      0.000524
      1.92116      7.60504      3.88246        -0.001799     -0.003391     -0.000029
      1.94356      7.55129     10.77123        -0.003155      0.000957     -0.001551
      1.90984      7.58308     17.70545        -0.004269     -0.001712     -0.001459
      2.93037      0.72908      2.93318        -0.000061     -0.002606     -0.001248
      3.00667      0.71621      9.87305        -0.001643      0.001158     -0.001638
      2.91046      0.67643     16.74888         0.002445     -0.000526     -0.000780
     -2.72354      6.15340      3.86318        -0.003703     -0.000790     -0.000417
     -2.75080      6.16604     10.74067         0.001979     -0.002576      0.000715
     -2.73566      6.14864     17.68983         0.001507     -0.000854     -0.001804
      7.45646      2.16220      2.94482        -0.003387     -0.001150     -0.001223
      7.36470      2.16587      9.86978         0.003483     -0.000097     -0.007257
      7.44454      2.14930     16.78223        -0.002694     -0.002113      0.000603
      0.82649      2.73409      3.91467        -0.000655      0.000856     -0.001595
      0.76351      2.43499     10.96147        -0.003973     -0.003771      0.003299
      0.81531      2.78782     17.73534        -0.001093     -0.008380      0.002561
      3.96353      5.43851      2.91702        -0.001902     -0.000797     -0.002268
      3.96619      5.38219      9.83339         0.000861      0.000190      0.000684
      3.95395      5.49135     16.69553         0.001683      0.012635     -0.006940
     -0.83989      4.03506      1.70185        -0.002662     -0.002275      0.000749
     -0.82551      4.00508      8.69147         0.001983     -0.004529     -0.001840
     -0.87164      4.02715     15.53200         0.001593      0.000871      0.005100
      5.62823      4.25500      5.10131        -0.001460     -0.001885      0.000849
      5.68511      4.17608     11.98943         0.009184     -0.006215     -0.002213
      5.61521      4.25275     18.93038        -0.000794     -0.001173     -0.004160
      1.71518      5.53405      1.67870        -0.001161     -0.002865     -0.001052
      1.71429      5.53906      8.59723        -0.001132     -0.003030      0.000148
      1.70737      5.50536     15.47656         0.000726      0.002743     -0.000202
      3.06398      2.74479      5.14346         0.000028     -0.001210     -0.000486
      3.04439      2.65507     12.08394        -0.000203      0.006475     -0.001684
      3.06491      2.74380     18.95361        -0.001077     -0.002688      0.000730
     -0.85552      7.00203      1.65509        -0.002966     -0.002378     -0.000439
     -0.82685      6.99567      8.55943        -0.004434     -0.000825     -0.001231
     -0.87199      6.96145     15.44743        -0.003807     -0.001182     -0.003978
      5.66405      1.29308      5.17036        -0.002324     -0.002969     -0.001053
      5.66088      1.24234     12.06594        -0.001022      0.003155      0.000163
      5.64192      1.27770     18.97701        -0.000965     -0.002466      0.002415
      5.03471      1.04012      1.61474        -0.001760     -0.003196     -0.002474
      5.01334      1.05091      8.43849         0.002366     -0.003164      0.003673
      5.02603      1.00015     15.43700        -0.000416     -0.002429     -0.005420
     -0.24970      7.26100      5.12143        -0.000970     -0.003080      0.000527
     -0.12843      7.17429     12.13347         0.001018      0.002140      0.003280
     -0.24700      7.23956     18.94929        -0.000991     -0.001353      0.003228
      6.15401      3.84530      1.62788        -0.002603     -0.002196     -0.000813
      6.16501      3.83767      8.47692        -0.002184      0.004415      0.002193
      6.12373      3.85007     15.48658         0.001275     -0.001555     -0.000722
     -1.36244      4.42826      5.09812        -0.001138     -0.000705      0.000852
     -1.36791      4.55078     12.07191         0.007632      0.000003      0.000598
     -1.37494      4.43843     18.93475        -0.001323     -0.001981     -0.000491
      3.16002      3.41314      1.67228        -0.001160     -0.001662      0.000984
      3.09700      3.37718      8.61360         0.005321      0.003873     -0.004624
      3.15563      3.38497     15.56180         0.002192      0.002731      0.010035
      1.61655      4.86153      5.03951        -0.000046     -0.000954      0.000739
      1.57185      4.71607     11.85265         0.005847      0.003435     -0.011098
      1.62983      4.87072     18.89320        -0.000570     -0.002764     -0.006240
      0.00774      0.00826      1.90460        -0.001848     -0.001928     -0.001367
      4.74539      8.22679      8.79397         0.008114      0.014233     -0.029884
      4.77161      8.28069     15.72644         0.002398      0.001866     -0.009088
     -0.00143     -0.01095      5.37052        -0.001219      0.000460      0.001087
      9.64108      0.24223     12.06513         0.000931      0.010372      0.012455
      0.00286      0.00697     19.16862        -0.001559     -0.001936     -0.000458
      1.20111      2.07685      1.67234        -0.001399     -0.002198     -0.000253
      1.14211      2.02625      8.53159         0.004205      0.007165     -0.000488
      1.20938      2.05567     15.58187         0.001864      0.003373     -0.000025
      3.57350      6.19516      5.08706         0.000109     -0.000800     -0.000712
      3.54063      6.05971     12.00383         0.003428      0.006954     -0.002159
      3.58557      6.20147     18.94662        -0.000852     -0.001831     -0.002063
      7.16663      0.00743      1.66151        -0.001832     -0.002663     -0.000017
      7.13304     -0.00852      8.51903         0.004722      0.000554      0.001209
      7.16809     -0.00347     15.53242         0.000572     -0.001124     -0.001002
      2.38445      0.00326      5.09162        -0.000272     -0.001239     -0.000230
      2.64711     -0.02395     12.03490        -0.001382     -0.000220     -0.000431
      2.39696     -0.00166     18.96408        -0.002014     -0.001389     -0.000798
     -3.57733      6.20695      1.65015        -0.001349     -0.002026     -0.000703
     -3.58274      6.18498      8.49474        -0.001685      0.003362      0.002230
      5.96583      6.21174     15.50568         0.003236     -0.000627     -0.001960
     -1.19725      2.06142      5.10560        -0.000960      0.000121     -0.001687
      7.94666      2.29384     12.06362        -0.006031      0.001248     -0.000778
     -1.19470      2.07783     18.97922        -0.000912     -0.002179      0.000451
      0.02270      5.48505      6.82299        -0.000843     -0.000834     -0.000153
      0.04468      5.40578     13.81955         0.004964     -0.003567      0.000342
      0.01699      5.49898     20.69211        -0.000948     -0.005043     -0.000350
      4.74469      2.82561      6.79059         0.002537     -0.005172     -0.000045
      4.72936      2.77671     13.80627        -0.001853      0.003904      0.000442
      4.76593      2.78520     20.66939        -0.002169     -0.000423     -0.000490
      4.79602      2.73829      3.38453        -0.001747     -0.003446     -0.000361
      4.75506      2.70440     10.24894         0.000563      0.000277      0.000436
      4.79538      2.71333     17.26595         0.001832     -0.007191     -0.000394
     -0.01433      5.55772      3.36477        -0.000878     -0.002546     -0.000103
     -0.01248      5.59906     10.25978        -0.000053      0.003523     -0.000515
     -0.01677      5.53597     17.23459        -0.001933      0.003554     -0.000430
      3.68129      0.26046      1.65757        -0.002681     -0.004158      0.001355
      3.67759      0.24830      8.54795         0.001554      0.001545      0.001275
      3.67195      0.22204     15.47833         0.000668     -0.000712     -0.001495
      1.10901      8.03115      5.13494        -0.001941     -0.002545     -0.000526
      1.20277      7.99319     12.05998        -0.002374     -0.003189      0.000375
      1.10682      8.01921     18.96564        -0.002260     -0.002703      0.002763
      7.50534      3.06292      1.68031        -0.001461     -0.003226      0.002436
      7.50588      3.05027      8.59292         0.005823     -0.004345      0.006090
      7.47051      3.06318     15.53376        -0.001442     -0.001406      0.001703
     -2.70993      5.21786      5.10226        -0.004328     -0.000315      0.002674
     -2.76109      5.27018     12.00571        -0.002298      0.000589     -0.002969
     -2.72649      5.22249     18.94107        -0.002098     -0.002300     -0.000588
      3.16065      4.97583      1.67227        -0.002161     -0.003583      0.001055
      3.14099      4.93947      8.58794         0.001115     -0.002261     -0.000502
      3.15307      4.94559     15.49214         0.001653      0.002715      0.001727
      1.61694      3.30141      5.12052        -0.000524     -0.000869     -0.000410
      1.58631      3.17665     12.08686         0.014312      0.015607      0.016905
      1.62237      3.31034     18.95819        -0.001187     -0.003263      0.000262
     -4.79085      8.23768      6.34822         0.001013      0.004481     -0.004838
      0.13800      0.42955     13.02670        -0.004716     -0.006179      0.016764
      0.00025     -0.00858     20.14753        -0.002069     -0.004003      0.001548
      0.00246     -0.00460      2.88287        -0.001514     -0.002682      0.000366
      0.41129      1.11668     11.56594         0.002838      0.010461      0.023213
      4.76566      8.25404     16.70614         0.001370     -0.000823     -0.009777
      4.68727      8.09369      9.75810         0.014506      0.026254      0.038169
 -----------------------------------------------------------------------------------
    total drift:                                0.003828     -0.012701     -0.006421


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74558879 eV

  energy  without entropy=     -941.74558879  energy(sigma->0) =     -941.74558879
 
 d Force = 0.2376415E-03[ 0.204E-03, 0.271E-03]  d Energy = 0.2372367E-03 0.405E-06
 d Force =-0.6564987E-01[-0.657E-01,-0.656E-01]  d Ewald  =-0.6565038E-01 0.508E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45252     -2.48676     -0.14547
     -2.48676    -49.73255     -1.27672
     -0.14547     -1.27672    -48.84116
  FORCES: max atom, RMS     0.048545    0.008477
  FORCE total and by dimension    0.097760    0.038169
  Stress total and by dimension   84.982952   49.732552
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.461E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2688
 eigenvalue spectrum of G is  0.2688  0.2688


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.09 KBytes
  max/ min on nodes  :       5769.29       4784.33

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.40: real time    8.45


----------------------------------------- Iteration  106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.63: real time    1.64
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.74: real time    1.75

 eigenvalue-minimisations  :  4536
 total energy-change (2. order) :-0.9031473E-04  (-0.4773661E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735625 magnetization 

 Broyden mixing:
  rms(total) = 0.21658E-02    rms(broyden)= 0.21578E-02
  rms(prec ) = 0.21975E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.59311815
  -Hartree energ DENC   =    -17329.37347640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10379233
  PAW double counting   =    101792.04988327  -101788.26916680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73199416
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74567944 eV

  energy without entropy =     -941.74567944  energy(sigma->0) =     -941.74567944


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4157
 total energy-change (2. order) :-0.1190552E-04  (-0.1470718E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735612 magnetization 

 Broyden mixing:
  rms(total) = 0.90435E-03    rms(broyden)= 0.90145E-03
  rms(prec ) = 0.94282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0441
  1.0441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.59311815
  -Hartree energ DENC   =    -17329.36255700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10295915
  PAW double counting   =    101792.33543673  -101788.55449634
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74231621
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74569134 eV

  energy without entropy =     -941.74569134  energy(sigma->0) =     -941.74569134


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3229
 total energy-change (2. order) : 0.1718246E-05  (-0.5080965E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735731 magnetization 

 Broyden mixing:
  rms(total) = 0.49043E-03    rms(broyden)= 0.48989E-03
  rms(prec ) = 0.51068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4310
  1.0346  1.8273

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.59311815
  -Hartree energ DENC   =    -17329.36119439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10281410
  PAW double counting   =    101792.30503712  -101788.52391730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74371147
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74568962 eV

  energy without entropy =     -941.74568962  energy(sigma->0) =     -941.74568962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.48: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.85

 eigenvalue-minimisations  :  2622
 total energy-change (2. order) : 0.2762245E-06  (-0.1912861E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735731 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.59311815
  -Hartree energ DENC   =    -17329.36214028
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10284925
  PAW double counting   =    101792.28986672  -101788.50861953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74292785
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74568935 eV

  energy without entropy =     -941.74568935  energy(sigma->0) =     -941.74568935


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2376       2 -71.5256       3 -71.5976       4 -71.3389       5 -71.8474
       6 -71.2594       7 -71.2296       8 -71.4956       9 -71.6656      10 -71.3248
      11 -71.7869      12 -71.2493      13 -71.2337      14 -71.5262      15 -71.6292
      16 -71.3440      17 -71.8368      18 -71.2696      19 -71.2858      20 -71.8265
      21 -71.3453      22 -71.2085      23 -71.5970      24 -71.4688      25 -71.3086
      26 -71.8107      27 -71.3313      28 -71.2132      29 -71.6572      30 -71.5029
      31 -71.2877      32 -72.2853      33 -71.3622      34 -71.2044      35 -71.6032
      36 -71.4643      37 -71.4488      38 -71.7965      39 -71.7744      40 -71.5481
      41 -72.1104      42 -71.5338      43 -71.4407      44 -71.7511      45 -71.7911
      46 -71.5588      47 -72.0745      48 -71.5426      49 -71.4546      50 -71.7804
      51 -71.7493      52 -71.5315      53 -72.1459      54 -71.5384      55 -71.4305
      56 -71.7460      57 -71.7326      58 -71.5081      59 -72.1781      60 -71.5095
      61 -71.4243      62 -71.7472      63 -71.7450      64 -71.5141      65 -72.1328
      66 -71.5026      67 -71.4251      68 -71.7538      69 -71.7502      70 -71.5247
      71 -72.1645      72 -71.5149      73 -70.9015      74 -71.2850      75 -71.1977
      76 -70.9957      77 -73.8558      78 -70.9724      79 -44.2980      80 -44.7638
      81 -44.5244      82 -44.4135      83 -45.3013      84 -44.4134      85 -44.3078
      86 -44.5895      87 -44.6047      88 -44.4050      89 -44.9977      90 -44.3728
      91 -44.3058      92 -44.5996      93 -44.6236      94 -44.3932      95 -45.1422
      96 -44.3708      97 -44.8464      98 -45.0445      99 -44.6443     100 -44.6906
     101 -45.0361     102 -44.5740     103 -44.6625     104 -45.1109     105 -44.7813
     106 -44.5639     107 -44.9755     108 -44.7391     109 -86.2669     110 -86.5932
     111 -86.5725     112 -86.3532     113 -86.9243     114 -86.3477     115 -86.2655
     116 -86.6077     117 -86.5976     118 -86.3569     119 -86.8842     120 -86.3414
     121 -86.2618     122 -86.5952     123 -86.5933     124 -86.3651     125 -87.0245
     126 -86.3562     127 -35.7285     128 -37.7675     129 -35.6820     130 -35.6284
     131 -36.4480     132 -35.8855     133 -36.0989
 
 
 
 E-fermi :   2.3145     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2199      2.00000
      4     -36.1668      2.00000
      5     -36.1535      2.00000
      6     -36.1397      2.00000
      7     -36.1022      2.00000
      8     -35.9538      2.00000
      9     -35.8967      2.00000
     10     -35.8817      2.00000
     11     -35.8570      2.00000
     12     -35.8177      2.00000
     13     -35.7719      2.00000
     14     -35.7564      2.00000
     15     -35.7471      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7174      2.00000
     19     -35.6926      2.00000
     20     -35.6836      2.00000
     21     -35.6585      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4988      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8024      2.00000
     32     -18.6451      2.00000
     33     -18.6063      2.00000
     34     -18.4174      2.00000
     35     -18.3545      2.00000
     36     -18.3154      2.00000
     37     -18.3056      2.00000
     38     -18.2816      2.00000
     39     -18.2393      2.00000
     40     -18.2238      2.00000
     41     -18.0921      2.00000
     42     -18.0782      2.00000
     43     -18.0410      2.00000
     44     -18.0356      2.00000
     45     -18.0203      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8844      2.00000
     49     -17.8819      2.00000
     50     -17.7017      2.00000
     51     -17.6140      2.00000
     52     -17.5712      2.00000
     53     -17.5333      2.00000
     54     -17.5013      2.00000
     55     -17.4589      2.00000
     56     -17.4394      2.00000
     57     -17.4165      2.00000
     58     -17.3671      2.00000
     59     -17.3544      2.00000
     60     -17.3483      2.00000
     61     -17.3035      2.00000
     62     -17.2905      2.00000
     63     -17.2804      2.00000
     64     -17.2659      2.00000
     65     -17.2313      2.00000
     66     -17.1984      2.00000
     67     -17.1888      2.00000
     68     -17.1853      2.00000
     69     -17.1749      2.00000
     70     -17.1725      2.00000
     71     -17.1563      2.00000
     72     -17.1336      2.00000
     73     -17.1078      2.00000
     74     -17.0949      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0555      2.00000
     78     -17.0493      2.00000
     79     -17.0486      2.00000
     80     -17.0361      2.00000
     81     -17.0076      2.00000
     82     -17.0032      2.00000
     83     -16.9974      2.00000
     84     -16.9912      2.00000
     85     -16.9736      2.00000
     86     -16.9672      2.00000
     87     -16.9525      2.00000
     88     -16.9487      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9076      2.00000
     92     -16.9012      2.00000
     93     -16.8894      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8643      2.00000
     98     -16.8470      2.00000
     99     -16.8336      2.00000
    100     -16.8265      2.00000
    101     -16.8217      2.00000
    102     -16.8192      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7754      2.00000
    106     -16.7689      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7222      2.00000
    112     -16.7073      2.00000
    113     -16.6921      2.00000
    114     -16.6891      2.00000
    115     -16.6873      2.00000
    116     -16.6780      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5957      2.00000
    125     -16.5724      2.00000
    126     -16.5641      2.00000
    127     -16.5555      2.00000
    128     -16.5524      2.00000
    129     -16.5485      2.00000
    130     -16.5388      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4419      2.00000
    135     -16.4299      2.00000
    136     -16.4247      2.00000
    137     -16.3966      2.00000
    138     -16.3424      2.00000
    139     -16.3397      2.00000
    140     -15.8786      2.00000
    141     -15.7461      2.00000
    142     -15.7412      2.00000
    143     -15.7123      2.00000
    144     -15.5909      2.00000
    145     -15.5631      2.00000
    146     -15.5363      2.00000
    147     -15.4690      2.00000
    148     -15.4305      2.00000
    149     -15.4068      2.00000
    150     -15.3857      2.00000
    151     -15.3781      2.00000
    152     -15.3669      2.00000
    153     -15.3615      2.00000
    154     -15.3520      2.00000
    155     -15.3061      2.00000
    156     -15.2728      2.00000
    157     -15.2674      2.00000
    158     -15.2259      2.00000
    159     -15.2182      2.00000
    160     -15.2085      2.00000
    161     -15.2030      2.00000
    162     -15.1912      2.00000
    163     -15.1791      2.00000
    164     -15.1763      2.00000
    165     -15.1589      2.00000
    166     -15.1522      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1258      2.00000
    170     -15.0922      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0590      2.00000
    174     -15.0552      2.00000
    175     -15.0251      2.00000
    176     -14.9778      2.00000
    177     -14.9734      2.00000
    178     -14.9672      2.00000
    179     -14.9572      2.00000
    180     -14.9515      2.00000
    181     -14.9472      2.00000
    182     -14.9347      2.00000
    183     -14.9300      2.00000
    184     -14.9270      2.00000
    185     -14.8911      2.00000
    186     -14.8535      2.00000
    187     -14.8490      2.00000
    188     -14.8381      2.00000
    189     -14.8343      2.00000
    190     -14.8328      2.00000
    191     -14.8112      2.00000
    192     -14.7578      2.00000
    193     -14.7537      2.00000
    194     -14.7438      2.00000
    195     -14.7410      2.00000
    196     -14.5681      2.00000
    197     -14.5395      2.00000
    198     -14.4494      2.00000
    199      -6.5050      2.00000
    200      -5.5335      2.00000
    201      -5.2736      2.00000
    202      -5.2268      2.00000
    203      -5.1546      2.00000
    204      -5.1224      2.00000
    205      -4.9765      2.00000
    206      -4.9520      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9115      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7285      2.00000
    213      -4.6807      2.00000
    214      -4.6710      2.00000
    215      -4.6426      2.00000
    216      -4.5874      2.00000
    217      -4.5863      2.00000
    218      -3.5945      2.00000
    219      -3.3863      2.00000
    220      -3.3289      2.00000
    221      -3.2350      2.00000
    222      -3.1885      2.00000
    223      -3.0933      2.00000
    224      -3.0823      2.00000
    225      -3.0672      2.00000
    226      -3.0429      2.00000
    227      -3.0228      2.00000
    228      -3.0182      2.00000
    229      -2.9828      2.00000
    230      -2.9310      2.00000
    231      -2.9179      2.00000
    232      -2.8912      2.00000
    233      -2.8791      2.00000
    234      -2.8430      2.00000
    235      -2.8326      2.00000
    236      -2.8287      2.00000
    237      -2.8166      2.00000
    238      -2.8132      2.00000
    239      -2.7883      2.00000
    240      -2.7676      2.00000
    241      -2.7527      2.00000
    242      -2.7444      2.00000
    243      -2.7259      2.00000
    244      -2.7120      2.00000
    245      -2.6621      2.00000
    246      -2.6611      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6128      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5485      2.00000
    254      -2.5289      2.00000
    255      -2.5238      2.00000
    256      -2.5216      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.3610      2.00000
    262      -2.3541      2.00000
    263      -2.3491      2.00000
    264      -2.3414      2.00000
    265      -2.3321      2.00000
    266      -2.3187      2.00000
    267      -2.2942      2.00000
    268      -2.2919      2.00000
    269      -2.2914      2.00000
    270      -2.2123      2.00000
    271      -2.1938      2.00000
    272      -2.1898      2.00000
    273      -2.1657      2.00000
    274      -2.1641      2.00000
    275      -2.0865      2.00000
    276      -1.9366      2.00000
    277      -1.6291      2.00000
    278      -1.4615      2.00000
    279      -1.3567      2.00000
    280      -1.2837      2.00000
    281      -1.1398      2.00000
    282      -1.0623      2.00000
    283      -1.0427      2.00000
    284      -0.9989      2.00000
    285      -0.9457      2.00000
    286      -0.8987      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7974      2.00000
    292      -0.7485      2.00000
    293      -0.7267      2.00000
    294      -0.7126      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6325      2.00000
    298      -0.6199      2.00000
    299      -0.6061      2.00000
    300      -0.6000      2.00000
    301      -0.5793      2.00000
    302      -0.5746      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4433      2.00000
    309      -0.4287      2.00000
    310      -0.4183      2.00000
    311      -0.4068      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3850      2.00000
    315      -0.3773      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2927      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2503      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1693      2.00000
    328      -0.1279      2.00000
    329      -0.1165      2.00000
    330      -0.1118      2.00000
    331      -0.1052      2.00000
    332      -0.1011      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0143      2.00000
    337      -0.0024      2.00000
    338       0.0097      2.00000
    339       0.0935      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2010      2.00000
    347       0.2171      2.00000
    348       0.2236      2.00000
    349       0.2507      2.00000
    350       0.2572      2.00000
    351       0.2667      2.00000
    352       0.2907      2.00000
    353       0.3019      2.00000
    354       0.3170      2.00000
    355       0.3690      2.00000
    356       0.3756      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4154      2.00000
    360       0.4301      2.00000
    361       0.4442      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6502      2.00000
    368       0.7260      2.00000
    369       0.7772      2.00000
    370       0.8165      2.00000
    371       0.8479      2.00000
    372       0.8793      2.00000
    373       0.8893      2.00000
    374       0.9118      2.00000
    375       0.9497      2.00000
    376       0.9784      2.00000
    377       0.9886      2.00000
    378       1.0084      2.00000
    379       1.0331      2.00000
    380       1.0707      2.00000
    381       1.0982      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1432      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2235      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2688      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3277      2.00000
    396       1.3383      2.00000
    397       1.3802      2.00000
    398       1.3930      2.00000
    399       1.4227      2.00000
    400       1.4388      2.00000
    401       1.4455      2.00000
    402       1.4576      2.00000
    403       1.4641      2.00000
    404       1.4701      2.00000
    405       1.4800      2.00000
    406       1.4987      2.00000
    407       1.5045      2.00000
    408       1.5395      2.00000
    409       1.5531      2.00000
    410       1.5580      2.00000
    411       1.5775      2.00000
    412       1.5830      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6496      2.00000
    416       1.6512      2.00000
    417       1.6636      2.00000
    418       1.6886      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7509      2.00000
    422       1.7846      2.00000
    423       1.8068      2.00000
    424       1.8124      2.00000
    425       1.8342      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9156      2.00000
    429       1.9242      2.00000
    430       1.9910      2.00000
    431       1.9925      2.00000
    432       2.0124      2.00000
    433       6.8226      0.00000
    434       7.6218      0.00000
    435       7.7380      0.00000
    436       8.0490      0.00000
    437       8.1427      0.00000
    438       8.1875      0.00000
    439       8.2206      0.00000
    440       8.4046      0.00000
    441       8.4575      0.00000
    442       8.5036      0.00000
    443       8.5294      0.00000
    444       8.5561      0.00000
    445       8.5677      0.00000
    446       8.5738      0.00000
    447       8.6095      0.00000
    448       8.6668      0.00000
    449       8.6794      0.00000
    450       8.7109      0.00000
    451       8.7126      0.00000
    452       8.7476      0.00000
    453       8.7661      0.00000
    454       8.7748      0.00000
    455       8.8406      0.00000
    456       8.8444      0.00000
    457       8.8563      0.00000
    458       8.8649      0.00000
    459       8.9028      0.00000
    460       8.9320      0.00000
    461       8.9387      0.00000
    462       8.9532      0.00000
    463       8.9585      0.00000
    464       8.9798      0.00000
    465       8.9844      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0725      0.00000
    469       9.1147      0.00000
    470       9.1241      0.00000
    471       9.1423      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2353      0.00000
    477       9.2664      0.00000
    478       9.2755      0.00000
    479       9.2886      0.00000
    480       9.3075      0.00000
    481       9.3146      0.00000
    482       9.3201      0.00000
    483       9.3334      0.00000
    484       9.3490      0.00000
    485       9.3670      0.00000
    486       9.3870      0.00000
    487       9.4016      0.00000
    488       9.4268      0.00000
    489       9.4444      0.00000
    490       9.4533      0.00000
    491       9.4637      0.00000
    492       9.4779      0.00000
    493       9.4926      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5240      0.00000
    497       9.5358      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5915      0.00000
    501       9.6008      0.00000
    502       9.6253      0.00000
    503       9.6285      0.00000
    504       9.6505      0.00000
    505       9.6631      0.00000
    506       9.6781      0.00000
    507       9.6809      0.00000
    508       9.6950      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7353      0.00000
    512       9.7487      0.00000
    513       9.7633      0.00000
    514       9.7815      0.00000
    515       9.8016      0.00000
    516       9.8083      0.00000
    517       9.8147      0.00000
    518       9.8377      0.00000
    519       9.8577      0.00000
    520       9.8622      0.00000
    521       9.8764      0.00000
    522       9.8891      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2199      2.00000
      4     -36.1668      2.00000
      5     -36.1535      2.00000
      6     -36.1397      2.00000
      7     -36.1022      2.00000
      8     -35.9538      2.00000
      9     -35.8967      2.00000
     10     -35.8817      2.00000
     11     -35.8570      2.00000
     12     -35.8177      2.00000
     13     -35.7719      2.00000
     14     -35.7564      2.00000
     15     -35.7471      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7174      2.00000
     19     -35.6926      2.00000
     20     -35.6836      2.00000
     21     -35.6585      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4988      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8257      2.00000
     32     -18.6932      2.00000
     33     -18.5556      2.00000
     34     -18.3721      2.00000
     35     -18.3664      2.00000
     36     -18.3259      2.00000
     37     -18.3161      2.00000
     38     -18.2518      2.00000
     39     -18.2409      2.00000
     40     -18.1951      2.00000
     41     -18.1113      2.00000
     42     -18.1038      2.00000
     43     -18.0469      2.00000
     44     -18.0329      2.00000
     45     -18.0092      2.00000
     46     -17.9929      2.00000
     47     -17.9801      2.00000
     48     -17.9106      2.00000
     49     -17.8518      2.00000
     50     -17.6754      2.00000
     51     -17.6455      2.00000
     52     -17.5401      2.00000
     53     -17.5264      2.00000
     54     -17.5075      2.00000
     55     -17.4785      2.00000
     56     -17.4534      2.00000
     57     -17.3909      2.00000
     58     -17.3744      2.00000
     59     -17.3390      2.00000
     60     -17.3296      2.00000
     61     -17.3170      2.00000
     62     -17.3063      2.00000
     63     -17.2876      2.00000
     64     -17.2331      2.00000
     65     -17.2155      2.00000
     66     -17.2070      2.00000
     67     -17.2018      2.00000
     68     -17.1874      2.00000
     69     -17.1789      2.00000
     70     -17.1654      2.00000
     71     -17.1556      2.00000
     72     -17.1455      2.00000
     73     -17.1221      2.00000
     74     -17.1117      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0632      2.00000
     78     -17.0410      2.00000
     79     -17.0373      2.00000
     80     -17.0225      2.00000
     81     -17.0176      2.00000
     82     -17.0094      2.00000
     83     -16.9964      2.00000
     84     -16.9898      2.00000
     85     -16.9804      2.00000
     86     -16.9655      2.00000
     87     -16.9621      2.00000
     88     -16.9555      2.00000
     89     -16.9437      2.00000
     90     -16.9278      2.00000
     91     -16.9192      2.00000
     92     -16.9142      2.00000
     93     -16.8980      2.00000
     94     -16.8933      2.00000
     95     -16.8828      2.00000
     96     -16.8604      2.00000
     97     -16.8543      2.00000
     98     -16.8472      2.00000
     99     -16.8409      2.00000
    100     -16.8229      2.00000
    101     -16.8187      2.00000
    102     -16.8076      2.00000
    103     -16.8066      2.00000
    104     -16.7916      2.00000
    105     -16.7826      2.00000
    106     -16.7725      2.00000
    107     -16.7596      2.00000
    108     -16.7573      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7292      2.00000
    112     -16.7117      2.00000
    113     -16.7062      2.00000
    114     -16.7024      2.00000
    115     -16.6907      2.00000
    116     -16.6893      2.00000
    117     -16.6726      2.00000
    118     -16.6688      2.00000
    119     -16.6483      2.00000
    120     -16.6322      2.00000
    121     -16.6246      2.00000
    122     -16.6195      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5716      2.00000
    127     -16.5667      2.00000
    128     -16.5533      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4804      2.00000
    133     -16.4654      2.00000
    134     -16.4344      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3946      2.00000
    138     -16.3626      2.00000
    139     -16.3348      2.00000
    140     -15.8669      2.00000
    141     -15.7668      2.00000
    142     -15.7495      2.00000
    143     -15.6697      2.00000
    144     -15.5794      2.00000
    145     -15.5507      2.00000
    146     -15.5237      2.00000
    147     -15.4956      2.00000
    148     -15.4565      2.00000
    149     -15.4052      2.00000
    150     -15.3881      2.00000
    151     -15.3766      2.00000
    152     -15.3669      2.00000
    153     -15.3586      2.00000
    154     -15.3409      2.00000
    155     -15.3009      2.00000
    156     -15.2884      2.00000
    157     -15.2770      2.00000
    158     -15.2447      2.00000
    159     -15.2144      2.00000
    160     -15.2068      2.00000
    161     -15.2010      2.00000
    162     -15.1955      2.00000
    163     -15.1892      2.00000
    164     -15.1797      2.00000
    165     -15.1726      2.00000
    166     -15.1666      2.00000
    167     -15.1489      2.00000
    168     -15.1383      2.00000
    169     -15.1081      2.00000
    170     -15.0942      2.00000
    171     -15.0767      2.00000
    172     -15.0681      2.00000
    173     -15.0487      2.00000
    174     -15.0398      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9951      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9546      2.00000
    181     -14.9345      2.00000
    182     -14.9213      2.00000
    183     -14.9105      2.00000
    184     -14.8946      2.00000
    185     -14.8813      2.00000
    186     -14.8669      2.00000
    187     -14.8556      2.00000
    188     -14.8455      2.00000
    189     -14.8254      2.00000
    190     -14.8199      2.00000
    191     -14.7906      2.00000
    192     -14.7664      2.00000
    193     -14.7539      2.00000
    194     -14.7355      2.00000
    195     -14.7220      2.00000
    196     -14.5560      2.00000
    197     -14.5297      2.00000
    198     -14.4525      2.00000
    199      -6.5129      2.00000
    200      -5.4250      2.00000
    201      -5.3368      2.00000
    202      -5.2472      2.00000
    203      -5.0852      2.00000
    204      -5.0775      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9518      2.00000
    208      -4.9303      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7447      2.00000
    213      -4.6976      2.00000
    214      -4.6771      2.00000
    215      -4.6642      2.00000
    216      -4.6013      2.00000
    217      -4.5333      2.00000
    218      -3.7214      2.00000
    219      -3.4756      2.00000
    220      -3.3788      2.00000
    221      -3.2579      2.00000
    222      -3.2067      2.00000
    223      -3.1524      2.00000
    224      -3.1338      2.00000
    225      -3.1081      2.00000
    226      -3.0919      2.00000
    227      -3.0595      2.00000
    228      -3.0141      2.00000
    229      -3.0014      2.00000
    230      -2.9587      2.00000
    231      -2.9580      2.00000
    232      -2.9462      2.00000
    233      -2.9352      2.00000
    234      -2.9011      2.00000
    235      -2.8542      2.00000
    236      -2.8344      2.00000
    237      -2.7935      2.00000
    238      -2.7721      2.00000
    239      -2.7684      2.00000
    240      -2.7375      2.00000
    241      -2.7282      2.00000
    242      -2.7205      2.00000
    243      -2.7049      2.00000
    244      -2.6969      2.00000
    245      -2.6901      2.00000
    246      -2.6692      2.00000
    247      -2.6451      2.00000
    248      -2.6330      2.00000
    249      -2.6212      2.00000
    250      -2.5905      2.00000
    251      -2.5828      2.00000
    252      -2.5791      2.00000
    253      -2.5651      2.00000
    254      -2.5313      2.00000
    255      -2.5112      2.00000
    256      -2.4879      2.00000
    257      -2.4800      2.00000
    258      -2.4429      2.00000
    259      -2.4160      2.00000
    260      -2.3915      2.00000
    261      -2.3870      2.00000
    262      -2.3726      2.00000
    263      -2.3425      2.00000
    264      -2.3330      2.00000
    265      -2.2913      2.00000
    266      -2.2821      2.00000
    267      -2.2520      2.00000
    268      -2.2169      2.00000
    269      -2.2003      2.00000
    270      -2.1877      2.00000
    271      -2.1747      2.00000
    272      -2.1474      2.00000
    273      -2.1197      2.00000
    274      -2.0805      2.00000
    275      -2.0222      2.00000
    276      -1.9387      2.00000
    277      -1.6218      2.00000
    278      -1.4946      2.00000
    279      -1.2230      2.00000
    280      -1.1471      2.00000
    281      -1.0901      2.00000
    282      -1.0394      2.00000
    283      -1.0054      2.00000
    284      -0.9906      2.00000
    285      -0.9598      2.00000
    286      -0.8687      2.00000
    287      -0.8514      2.00000
    288      -0.8396      2.00000
    289      -0.8086      2.00000
    290      -0.7830      2.00000
    291      -0.7706      2.00000
    292      -0.7425      2.00000
    293      -0.7332      2.00000
    294      -0.7198      2.00000
    295      -0.6921      2.00000
    296      -0.6826      2.00000
    297      -0.6749      2.00000
    298      -0.6385      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5860      2.00000
    302      -0.5582      2.00000
    303      -0.5512      2.00000
    304      -0.5455      2.00000
    305      -0.5311      2.00000
    306      -0.4900      2.00000
    307      -0.4631      2.00000
    308      -0.4589      2.00000
    309      -0.4456      2.00000
    310      -0.4260      2.00000
    311      -0.4049      2.00000
    312      -0.3797      2.00000
    313      -0.3686      2.00000
    314      -0.3641      2.00000
    315      -0.3450      2.00000
    316      -0.3341      2.00000
    317      -0.3061      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2308      2.00000
    324      -0.2241      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1806      2.00000
    328      -0.1649      2.00000
    329      -0.1570      2.00000
    330      -0.1339      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0854      2.00000
    334      -0.0744      2.00000
    335      -0.0521      2.00000
    336      -0.0245      2.00000
    337       0.0015      2.00000
    338       0.0101      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0619      2.00000
    342       0.0765      2.00000
    343       0.0858      2.00000
    344       0.1214      2.00000
    345       0.1514      2.00000
    346       0.1754      2.00000
    347       0.2050      2.00000
    348       0.2140      2.00000
    349       0.2279      2.00000
    350       0.2343      2.00000
    351       0.2588      2.00000
    352       0.2793      2.00000
    353       0.3041      2.00000
    354       0.3310      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4110      2.00000
    358       0.4223      2.00000
    359       0.4617      2.00000
    360       0.4754      2.00000
    361       0.4896      2.00000
    362       0.5317      2.00000
    363       0.5475      2.00000
    364       0.5585      2.00000
    365       0.6527      2.00000
    366       0.6722      2.00000
    367       0.6821      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7524      2.00000
    371       0.8305      2.00000
    372       0.8584      2.00000
    373       0.9075      2.00000
    374       0.9214      2.00000
    375       0.9740      2.00000
    376       1.0081      2.00000
    377       1.0136      2.00000
    378       1.0465      2.00000
    379       1.0545      2.00000
    380       1.0906      2.00000
    381       1.1055      2.00000
    382       1.1156      2.00000
    383       1.1587      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.2000      2.00000
    387       1.2205      2.00000
    388       1.2374      2.00000
    389       1.2526      2.00000
    390       1.2654      2.00000
    391       1.2730      2.00000
    392       1.2868      2.00000
    393       1.2897      2.00000
    394       1.3202      2.00000
    395       1.3375      2.00000
    396       1.3474      2.00000
    397       1.3681      2.00000
    398       1.3765      2.00000
    399       1.3993      2.00000
    400       1.4018      2.00000
    401       1.4155      2.00000
    402       1.4329      2.00000
    403       1.4438      2.00000
    404       1.4714      2.00000
    405       1.4722      2.00000
    406       1.4828      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5140      2.00000
    410       1.5445      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6003      2.00000
    414       1.6128      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6522      2.00000
    419       1.6953      2.00000
    420       1.6987      2.00000
    421       1.7153      2.00000
    422       1.7461      2.00000
    423       1.7667      2.00000
    424       1.7866      2.00000
    425       1.8005      2.00000
    426       1.8228      2.00000
    427       1.8317      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9682      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2478      0.00000
    434       7.9436      0.00000
    435       8.0071      0.00000
    436       8.0740      0.00000
    437       8.0807      0.00000
    438       8.1598      0.00000
    439       8.2338      0.00000
    440       8.3524      0.00000
    441       8.4044      0.00000
    442       8.4402      0.00000
    443       8.4728      0.00000
    444       8.5154      0.00000
    445       8.5720      0.00000
    446       8.5957      0.00000
    447       8.6136      0.00000
    448       8.6284      0.00000
    449       8.6624      0.00000
    450       8.6710      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7690      0.00000
    454       8.7996      0.00000
    455       8.8185      0.00000
    456       8.8277      0.00000
    457       8.8636      0.00000
    458       8.8868      0.00000
    459       8.9081      0.00000
    460       8.9117      0.00000
    461       8.9507      0.00000
    462       8.9832      0.00000
    463       8.9979      0.00000
    464       9.0045      0.00000
    465       9.0307      0.00000
    466       9.0443      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1080      0.00000
    470       9.1237      0.00000
    471       9.1478      0.00000
    472       9.1635      0.00000
    473       9.1793      0.00000
    474       9.2038      0.00000
    475       9.2171      0.00000
    476       9.2292      0.00000
    477       9.2360      0.00000
    478       9.2573      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3304      0.00000
    484       9.3389      0.00000
    485       9.3643      0.00000
    486       9.3742      0.00000
    487       9.3967      0.00000
    488       9.4034      0.00000
    489       9.4138      0.00000
    490       9.4198      0.00000
    491       9.4377      0.00000
    492       9.4424      0.00000
    493       9.4640      0.00000
    494       9.4765      0.00000
    495       9.4996      0.00000
    496       9.5113      0.00000
    497       9.5280      0.00000
    498       9.5374      0.00000
    499       9.5515      0.00000
    500       9.5682      0.00000
    501       9.5759      0.00000
    502       9.6006      0.00000
    503       9.6069      0.00000
    504       9.6158      0.00000
    505       9.6238      0.00000
    506       9.6372      0.00000
    507       9.6432      0.00000
    508       9.6602      0.00000
    509       9.6774      0.00000
    510       9.6862      0.00000
    511       9.7046      0.00000
    512       9.7112      0.00000
    513       9.7123      0.00000
    514       9.7342      0.00000
    515       9.7676      0.00000
    516       9.7842      0.00000
    517       9.8066      0.00000
    518       9.8196      0.00000
    519       9.8405      0.00000
    520       9.8519      0.00000
    521       9.8551      0.00000
    522       9.8818      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2199      2.00000
      4     -36.1668      2.00000
      5     -36.1535      2.00000
      6     -36.1397      2.00000
      7     -36.1022      2.00000
      8     -35.9538      2.00000
      9     -35.8967      2.00000
     10     -35.8817      2.00000
     11     -35.8570      2.00000
     12     -35.8177      2.00000
     13     -35.7719      2.00000
     14     -35.7564      2.00000
     15     -35.7471      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7174      2.00000
     19     -35.6926      2.00000
     20     -35.6836      2.00000
     21     -35.6585      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4988      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8328      2.00000
     32     -18.6501      2.00000
     33     -18.5982      2.00000
     34     -18.3745      2.00000
     35     -18.3614      2.00000
     36     -18.3268      2.00000
     37     -18.3084      2.00000
     38     -18.2620      2.00000
     39     -18.2258      2.00000
     40     -18.2076      2.00000
     41     -18.1161      2.00000
     42     -18.1028      2.00000
     43     -18.0396      2.00000
     44     -18.0282      2.00000
     45     -18.0159      2.00000
     46     -17.9927      2.00000
     47     -17.9834      2.00000
     48     -17.9155      2.00000
     49     -17.8493      2.00000
     50     -17.6552      2.00000
     51     -17.6285      2.00000
     52     -17.5731      2.00000
     53     -17.5254      2.00000
     54     -17.4876      2.00000
     55     -17.4678      2.00000
     56     -17.4350      2.00000
     57     -17.4220      2.00000
     58     -17.3937      2.00000
     59     -17.3581      2.00000
     60     -17.3323      2.00000
     61     -17.3151      2.00000
     62     -17.2999      2.00000
     63     -17.2686      2.00000
     64     -17.2224      2.00000
     65     -17.2203      2.00000
     66     -17.2130      2.00000
     67     -17.2091      2.00000
     68     -17.1934      2.00000
     69     -17.1835      2.00000
     70     -17.1695      2.00000
     71     -17.1638      2.00000
     72     -17.1320      2.00000
     73     -17.1201      2.00000
     74     -17.1020      2.00000
     75     -17.0788      2.00000
     76     -17.0688      2.00000
     77     -17.0559      2.00000
     78     -17.0442      2.00000
     79     -17.0351      2.00000
     80     -17.0261      2.00000
     81     -17.0132      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9864      2.00000
     85     -16.9746      2.00000
     86     -16.9686      2.00000
     87     -16.9647      2.00000
     88     -16.9600      2.00000
     89     -16.9519      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8928      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8544      2.00000
     98     -16.8436      2.00000
     99     -16.8420      2.00000
    100     -16.8254      2.00000
    101     -16.8212      2.00000
    102     -16.8126      2.00000
    103     -16.7909      2.00000
    104     -16.7890      2.00000
    105     -16.7849      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7546      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6791      2.00000
    118     -16.6601      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5925      2.00000
    125     -16.5763      2.00000
    126     -16.5680      2.00000
    127     -16.5641      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5370      2.00000
    131     -16.5272      2.00000
    132     -16.4889      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4292      2.00000
    136     -16.3988      2.00000
    137     -16.3952      2.00000
    138     -16.3616      2.00000
    139     -16.3344      2.00000
    140     -15.8621      2.00000
    141     -15.7607      2.00000
    142     -15.7297      2.00000
    143     -15.6878      2.00000
    144     -15.5952      2.00000
    145     -15.5605      2.00000
    146     -15.5349      2.00000
    147     -15.4963      2.00000
    148     -15.4375      2.00000
    149     -15.4075      2.00000
    150     -15.3927      2.00000
    151     -15.3822      2.00000
    152     -15.3759      2.00000
    153     -15.3469      2.00000
    154     -15.3276      2.00000
    155     -15.3161      2.00000
    156     -15.2866      2.00000
    157     -15.2666      2.00000
    158     -15.2390      2.00000
    159     -15.2211      2.00000
    160     -15.2136      2.00000
    161     -15.1976      2.00000
    162     -15.1950      2.00000
    163     -15.1835      2.00000
    164     -15.1777      2.00000
    165     -15.1732      2.00000
    166     -15.1613      2.00000
    167     -15.1579      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0960      2.00000
    171     -15.0762      2.00000
    172     -15.0673      2.00000
    173     -15.0472      2.00000
    174     -15.0398      2.00000
    175     -15.0260      2.00000
    176     -15.0036      2.00000
    177     -14.9978      2.00000
    178     -14.9893      2.00000
    179     -14.9744      2.00000
    180     -14.9582      2.00000
    181     -14.9337      2.00000
    182     -14.9227      2.00000
    183     -14.9101      2.00000
    184     -14.8923      2.00000
    185     -14.8876      2.00000
    186     -14.8660      2.00000
    187     -14.8546      2.00000
    188     -14.8397      2.00000
    189     -14.8287      2.00000
    190     -14.8204      2.00000
    191     -14.7891      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7350      2.00000
    195     -14.7230      2.00000
    196     -14.5563      2.00000
    197     -14.5294      2.00000
    198     -14.4525      2.00000
    199      -6.5108      2.00000
    200      -5.4231      2.00000
    201      -5.3090      2.00000
    202      -5.2918      2.00000
    203      -5.0866      2.00000
    204      -5.0736      2.00000
    205      -4.9864      2.00000
    206      -4.9622      2.00000
    207      -4.9568      2.00000
    208      -4.9352      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7026      2.00000
    214      -4.6737      2.00000
    215      -4.6636      2.00000
    216      -4.6019      2.00000
    217      -4.5340      2.00000
    218      -3.6666      2.00000
    219      -3.4852      2.00000
    220      -3.4004      2.00000
    221      -3.2741      2.00000
    222      -3.2480      2.00000
    223      -3.1942      2.00000
    224      -3.1388      2.00000
    225      -3.0890      2.00000
    226      -3.0676      2.00000
    227      -3.0470      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9727      2.00000
    231      -2.9640      2.00000
    232      -2.9566      2.00000
    233      -2.9178      2.00000
    234      -2.9073      2.00000
    235      -2.8599      2.00000
    236      -2.8251      2.00000
    237      -2.7995      2.00000
    238      -2.7908      2.00000
    239      -2.7663      2.00000
    240      -2.7353      2.00000
    241      -2.7274      2.00000
    242      -2.7203      2.00000
    243      -2.7105      2.00000
    244      -2.6989      2.00000
    245      -2.6899      2.00000
    246      -2.6843      2.00000
    247      -2.6486      2.00000
    248      -2.6229      2.00000
    249      -2.6168      2.00000
    250      -2.5873      2.00000
    251      -2.5743      2.00000
    252      -2.5668      2.00000
    253      -2.5528      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4925      2.00000
    257      -2.4747      2.00000
    258      -2.4437      2.00000
    259      -2.4170      2.00000
    260      -2.3872      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3416      2.00000
    264      -2.3274      2.00000
    265      -2.3068      2.00000
    266      -2.2813      2.00000
    267      -2.2495      2.00000
    268      -2.2169      2.00000
    269      -2.1974      2.00000
    270      -2.1833      2.00000
    271      -2.1749      2.00000
    272      -2.1430      2.00000
    273      -2.1215      2.00000
    274      -2.0831      2.00000
    275      -2.0193      2.00000
    276      -1.9404      2.00000
    277      -1.6217      2.00000
    278      -1.4520      2.00000
    279      -1.2246      2.00000
    280      -1.1653      2.00000
    281      -1.0979      2.00000
    282      -1.0683      2.00000
    283      -0.9973      2.00000
    284      -0.9886      2.00000
    285      -0.9580      2.00000
    286      -0.8745      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7680      2.00000
    292      -0.7442      2.00000
    293      -0.7382      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6428      2.00000
    299      -0.6315      2.00000
    300      -0.6211      2.00000
    301      -0.5988      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5370      2.00000
    306      -0.4924      2.00000
    307      -0.4773      2.00000
    308      -0.4512      2.00000
    309      -0.4489      2.00000
    310      -0.4217      2.00000
    311      -0.3904      2.00000
    312      -0.3859      2.00000
    313      -0.3802      2.00000
    314      -0.3624      2.00000
    315      -0.3388      2.00000
    316      -0.3224      2.00000
    317      -0.3067      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2779      2.00000
    321      -0.2677      2.00000
    322      -0.2418      2.00000
    323      -0.2352      2.00000
    324      -0.2253      2.00000
    325      -0.2126      2.00000
    326      -0.2046      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1171      2.00000
    332      -0.1146      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0155      2.00000
    337      -0.0056      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0499      2.00000
    341       0.0647      2.00000
    342       0.0730      2.00000
    343       0.0777      2.00000
    344       0.1373      2.00000
    345       0.1549      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2079      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3061      2.00000
    354       0.3354      2.00000
    355       0.3415      2.00000
    356       0.3848      2.00000
    357       0.4054      2.00000
    358       0.4308      2.00000
    359       0.4496      2.00000
    360       0.4806      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5512      2.00000
    364       0.5607      2.00000
    365       0.6520      2.00000
    366       0.6812      2.00000
    367       0.6981      2.00000
    368       0.7097      2.00000
    369       0.7251      2.00000
    370       0.7509      2.00000
    371       0.8322      2.00000
    372       0.8603      2.00000
    373       0.9081      2.00000
    374       0.9499      2.00000
    375       0.9540      2.00000
    376       1.0013      2.00000
    377       1.0067      2.00000
    378       1.0403      2.00000
    379       1.0579      2.00000
    380       1.0910      2.00000
    381       1.1038      2.00000
    382       1.1285      2.00000
    383       1.1427      2.00000
    384       1.1507      2.00000
    385       1.1784      2.00000
    386       1.2149      2.00000
    387       1.2197      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3266      2.00000
    395       1.3344      2.00000
    396       1.3467      2.00000
    397       1.3741      2.00000
    398       1.3793      2.00000
    399       1.3874      2.00000
    400       1.4128      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4542      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4948      2.00000
    408       1.5079      2.00000
    409       1.5207      2.00000
    410       1.5349      2.00000
    411       1.5560      2.00000
    412       1.5806      2.00000
    413       1.5916      2.00000
    414       1.6094      2.00000
    415       1.6219      2.00000
    416       1.6272      2.00000
    417       1.6464      2.00000
    418       1.6648      2.00000
    419       1.6873      2.00000
    420       1.7056      2.00000
    421       1.7221      2.00000
    422       1.7475      2.00000
    423       1.7621      2.00000
    424       1.7877      2.00000
    425       1.8039      2.00000
    426       1.8223      2.00000
    427       1.8328      2.00000
    428       1.8773      2.00000
    429       1.9332      2.00000
    430       1.9685      2.00000
    431       1.9902      2.00000
    432       2.0455      2.00000
    433       7.2550      0.00000
    434       7.8714      0.00000
    435       8.0151      0.00000
    436       8.0963      0.00000
    437       8.1031      0.00000
    438       8.1419      0.00000
    439       8.2887      0.00000
    440       8.3782      0.00000
    441       8.3863      0.00000
    442       8.4405      0.00000
    443       8.4654      0.00000
    444       8.5054      0.00000
    445       8.5342      0.00000
    446       8.5802      0.00000
    447       8.6313      0.00000
    448       8.6460      0.00000
    449       8.6791      0.00000
    450       8.7105      0.00000
    451       8.7437      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7796      0.00000
    455       8.8205      0.00000
    456       8.8412      0.00000
    457       8.8727      0.00000
    458       8.8908      0.00000
    459       8.9154      0.00000
    460       8.9222      0.00000
    461       8.9392      0.00000
    462       8.9468      0.00000
    463       8.9897      0.00000
    464       9.0087      0.00000
    465       9.0363      0.00000
    466       9.0371      0.00000
    467       9.0613      0.00000
    468       9.0832      0.00000
    469       9.1057      0.00000
    470       9.1243      0.00000
    471       9.1387      0.00000
    472       9.1456      0.00000
    473       9.1655      0.00000
    474       9.1803      0.00000
    475       9.1956      0.00000
    476       9.2185      0.00000
    477       9.2285      0.00000
    478       9.2502      0.00000
    479       9.2733      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3062      0.00000
    483       9.3275      0.00000
    484       9.3425      0.00000
    485       9.3604      0.00000
    486       9.3646      0.00000
    487       9.3810      0.00000
    488       9.3836      0.00000
    489       9.4039      0.00000
    490       9.4219      0.00000
    491       9.4385      0.00000
    492       9.4463      0.00000
    493       9.4635      0.00000
    494       9.4952      0.00000
    495       9.5052      0.00000
    496       9.5206      0.00000
    497       9.5280      0.00000
    498       9.5547      0.00000
    499       9.5557      0.00000
    500       9.5617      0.00000
    501       9.5766      0.00000
    502       9.5911      0.00000
    503       9.5968      0.00000
    504       9.6129      0.00000
    505       9.6268      0.00000
    506       9.6337      0.00000
    507       9.6400      0.00000
    508       9.6521      0.00000
    509       9.6710      0.00000
    510       9.6926      0.00000
    511       9.6949      0.00000
    512       9.7171      0.00000
    513       9.7236      0.00000
    514       9.7419      0.00000
    515       9.7574      0.00000
    516       9.7728      0.00000
    517       9.8142      0.00000
    518       9.8262      0.00000
    519       9.8447      0.00000
    520       9.8590      0.00000
    521       9.8604      0.00000
    522       9.8846      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2199      2.00000
      4     -36.1668      2.00000
      5     -36.1535      2.00000
      6     -36.1397      2.00000
      7     -36.1022      2.00000
      8     -35.9538      2.00000
      9     -35.8967      2.00000
     10     -35.8817      2.00000
     11     -35.8570      2.00000
     12     -35.8177      2.00000
     13     -35.7719      2.00000
     14     -35.7564      2.00000
     15     -35.7471      2.00000
     16     -35.7307      2.00000
     17     -35.7273      2.00000
     18     -35.7174      2.00000
     19     -35.6926      2.00000
     20     -35.6836      2.00000
     21     -35.6585      2.00000
     22     -35.5379      2.00000
     23     -35.5363      2.00000
     24     -35.5283      2.00000
     25     -35.5170      2.00000
     26     -35.4988      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8099      2.00000
     32     -18.6550      2.00000
     33     -18.6135      2.00000
     34     -18.3793      2.00000
     35     -18.3701      2.00000
     36     -18.3343      2.00000
     37     -18.2939      2.00000
     38     -18.2693      2.00000
     39     -18.2380      2.00000
     40     -18.2054      2.00000
     41     -18.1134      2.00000
     42     -18.1005      2.00000
     43     -18.0397      2.00000
     44     -18.0372      2.00000
     45     -18.0174      2.00000
     46     -17.9970      2.00000
     47     -17.9775      2.00000
     48     -17.9081      2.00000
     49     -17.8508      2.00000
     50     -17.6718      2.00000
     51     -17.5783      2.00000
     52     -17.5541      2.00000
     53     -17.5281      2.00000
     54     -17.5201      2.00000
     55     -17.4827      2.00000
     56     -17.4123      2.00000
     57     -17.3970      2.00000
     58     -17.3757      2.00000
     59     -17.3512      2.00000
     60     -17.3345      2.00000
     61     -17.3185      2.00000
     62     -17.3140      2.00000
     63     -17.2882      2.00000
     64     -17.2380      2.00000
     65     -17.2146      2.00000
     66     -17.2134      2.00000
     67     -17.2066      2.00000
     68     -17.1910      2.00000
     69     -17.1754      2.00000
     70     -17.1745      2.00000
     71     -17.1614      2.00000
     72     -17.1376      2.00000
     73     -17.1262      2.00000
     74     -17.1117      2.00000
     75     -17.0856      2.00000
     76     -17.0735      2.00000
     77     -17.0634      2.00000
     78     -17.0414      2.00000
     79     -17.0349      2.00000
     80     -17.0213      2.00000
     81     -17.0141      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9825      2.00000
     85     -16.9715      2.00000
     86     -16.9649      2.00000
     87     -16.9541      2.00000
     88     -16.9534      2.00000
     89     -16.9467      2.00000
     90     -16.9293      2.00000
     91     -16.9236      2.00000
     92     -16.9157      2.00000
     93     -16.9022      2.00000
     94     -16.8946      2.00000
     95     -16.8844      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8281      2.00000
    101     -16.8212      2.00000
    102     -16.8037      2.00000
    103     -16.7922      2.00000
    104     -16.7858      2.00000
    105     -16.7787      2.00000
    106     -16.7749      2.00000
    107     -16.7681      2.00000
    108     -16.7633      2.00000
    109     -16.7419      2.00000
    110     -16.7343      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6974      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6699      2.00000
    119     -16.6488      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.6145      2.00000
    123     -16.5957      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5694      2.00000
    127     -16.5643      2.00000
    128     -16.5498      2.00000
    129     -16.5433      2.00000
    130     -16.5395      2.00000
    131     -16.5306      2.00000
    132     -16.4828      2.00000
    133     -16.4662      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3987      2.00000
    137     -16.3980      2.00000
    138     -16.3629      2.00000
    139     -16.3337      2.00000
    140     -15.8834      2.00000
    141     -15.7438      2.00000
    142     -15.7260      2.00000
    143     -15.6800      2.00000
    144     -15.5911      2.00000
    145     -15.5613      2.00000
    146     -15.5457      2.00000
    147     -15.4761      2.00000
    148     -15.4550      2.00000
    149     -15.4095      2.00000
    150     -15.4084      2.00000
    151     -15.3687      2.00000
    152     -15.3573      2.00000
    153     -15.3431      2.00000
    154     -15.3337      2.00000
    155     -15.3223      2.00000
    156     -15.2897      2.00000
    157     -15.2737      2.00000
    158     -15.2403      2.00000
    159     -15.2180      2.00000
    160     -15.2069      2.00000
    161     -15.2022      2.00000
    162     -15.1955      2.00000
    163     -15.1898      2.00000
    164     -15.1744      2.00000
    165     -15.1702      2.00000
    166     -15.1663      2.00000
    167     -15.1608      2.00000
    168     -15.1311      2.00000
    169     -15.1097      2.00000
    170     -15.0927      2.00000
    171     -15.0817      2.00000
    172     -15.0686      2.00000
    173     -15.0467      2.00000
    174     -15.0420      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9962      2.00000
    178     -14.9826      2.00000
    179     -14.9771      2.00000
    180     -14.9578      2.00000
    181     -14.9339      2.00000
    182     -14.9207      2.00000
    183     -14.9133      2.00000
    184     -14.8894      2.00000
    185     -14.8865      2.00000
    186     -14.8638      2.00000
    187     -14.8564      2.00000
    188     -14.8455      2.00000
    189     -14.8251      2.00000
    190     -14.8196      2.00000
    191     -14.7905      2.00000
    192     -14.7664      2.00000
    193     -14.7549      2.00000
    194     -14.7355      2.00000
    195     -14.7239      2.00000
    196     -14.5556      2.00000
    197     -14.5288      2.00000
    198     -14.4530      2.00000
    199      -6.5058      2.00000
    200      -5.4324      2.00000
    201      -5.3416      2.00000
    202      -5.2443      2.00000
    203      -5.0811      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9708      2.00000
    207      -4.9645      2.00000
    208      -4.9329      2.00000
    209      -4.8773      2.00000
    210      -4.7978      2.00000
    211      -4.7913      2.00000
    212      -4.7479      2.00000
    213      -4.7071      2.00000
    214      -4.6738      2.00000
    215      -4.6595      2.00000
    216      -4.5991      2.00000
    217      -4.5349      2.00000
    218      -3.6673      2.00000
    219      -3.4420      2.00000
    220      -3.3965      2.00000
    221      -3.2772      2.00000
    222      -3.2399      2.00000
    223      -3.1622      2.00000
    224      -3.1059      2.00000
    225      -3.1001      2.00000
    226      -3.0810      2.00000
    227      -3.0776      2.00000
    228      -3.0131      2.00000
    229      -2.9963      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9272      2.00000
    233      -2.9177      2.00000
    234      -2.9017      2.00000
    235      -2.8661      2.00000
    236      -2.8280      2.00000
    237      -2.8142      2.00000
    238      -2.7823      2.00000
    239      -2.7604      2.00000
    240      -2.7479      2.00000
    241      -2.7459      2.00000
    242      -2.7260      2.00000
    243      -2.7152      2.00000
    244      -2.7042      2.00000
    245      -2.6957      2.00000
    246      -2.6678      2.00000
    247      -2.6600      2.00000
    248      -2.6310      2.00000
    249      -2.6142      2.00000
    250      -2.5917      2.00000
    251      -2.5784      2.00000
    252      -2.5638      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4898      2.00000
    257      -2.4758      2.00000
    258      -2.4406      2.00000
    259      -2.4139      2.00000
    260      -2.3971      2.00000
    261      -2.3855      2.00000
    262      -2.3738      2.00000
    263      -2.3401      2.00000
    264      -2.3343      2.00000
    265      -2.2972      2.00000
    266      -2.2811      2.00000
    267      -2.2521      2.00000
    268      -2.2209      2.00000
    269      -2.2017      2.00000
    270      -2.1848      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1191      2.00000
    274      -2.0782      2.00000
    275      -2.0166      2.00000
    276      -1.9392      2.00000
    277      -1.6228      2.00000
    278      -1.5204      2.00000
    279      -1.2278      2.00000
    280      -1.1339      2.00000
    281      -1.0893      2.00000
    282      -1.0427      2.00000
    283      -0.9771      2.00000
    284      -0.9695      2.00000
    285      -0.9536      2.00000
    286      -0.9079      2.00000
    287      -0.8691      2.00000
    288      -0.8209      2.00000
    289      -0.8050      2.00000
    290      -0.7868      2.00000
    291      -0.7673      2.00000
    292      -0.7619      2.00000
    293      -0.7215      2.00000
    294      -0.7158      2.00000
    295      -0.6950      2.00000
    296      -0.6835      2.00000
    297      -0.6751      2.00000
    298      -0.6498      2.00000
    299      -0.6288      2.00000
    300      -0.6228      2.00000
    301      -0.6090      2.00000
    302      -0.5575      2.00000
    303      -0.5485      2.00000
    304      -0.5363      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4694      2.00000
    308      -0.4572      2.00000
    309      -0.4452      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3797      2.00000
    313      -0.3750      2.00000
    314      -0.3576      2.00000
    315      -0.3474      2.00000
    316      -0.3203      2.00000
    317      -0.3100      2.00000
    318      -0.2966      2.00000
    319      -0.2887      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2492      2.00000
    323      -0.2380      2.00000
    324      -0.2244      2.00000
    325      -0.2139      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1668      2.00000
    329      -0.1397      2.00000
    330      -0.1296      2.00000
    331      -0.1236      2.00000
    332      -0.1130      2.00000
    333      -0.0878      2.00000
    334      -0.0643      2.00000
    335      -0.0590      2.00000
    336      -0.0131      2.00000
    337       0.0061      2.00000
    338       0.0109      2.00000
    339       0.0271      2.00000
    340       0.0476      2.00000
    341       0.0756      2.00000
    342       0.0818      2.00000
    343       0.0871      2.00000
    344       0.1212      2.00000
    345       0.1591      2.00000
    346       0.1680      2.00000
    347       0.1991      2.00000
    348       0.2143      2.00000
    349       0.2222      2.00000
    350       0.2429      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3026      2.00000
    354       0.3361      2.00000
    355       0.3483      2.00000
    356       0.3844      2.00000
    357       0.4066      2.00000
    358       0.4243      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6508      2.00000
    366       0.6548      2.00000
    367       0.6801      2.00000
    368       0.7069      2.00000
    369       0.7232      2.00000
    370       0.8070      2.00000
    371       0.8274      2.00000
    372       0.8678      2.00000
    373       0.9087      2.00000
    374       0.9187      2.00000
    375       0.9555      2.00000
    376       0.9969      2.00000
    377       1.0219      2.00000
    378       1.0469      2.00000
    379       1.0506      2.00000
    380       1.0759      2.00000
    381       1.0878      2.00000
    382       1.1045      2.00000
    383       1.1460      2.00000
    384       1.1727      2.00000
    385       1.1962      2.00000
    386       1.2092      2.00000
    387       1.2252      2.00000
    388       1.2423      2.00000
    389       1.2487      2.00000
    390       1.2572      2.00000
    391       1.2731      2.00000
    392       1.2825      2.00000
    393       1.2935      2.00000
    394       1.3269      2.00000
    395       1.3403      2.00000
    396       1.3479      2.00000
    397       1.3738      2.00000
    398       1.3935      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4174      2.00000
    402       1.4313      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5095      2.00000
    408       1.5146      2.00000
    409       1.5227      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5744      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6161      2.00000
    416       1.6249      2.00000
    417       1.6462      2.00000
    418       1.6657      2.00000
    419       1.6925      2.00000
    420       1.7006      2.00000
    421       1.7143      2.00000
    422       1.7373      2.00000
    423       1.7666      2.00000
    424       1.7812      2.00000
    425       1.8054      2.00000
    426       1.8216      2.00000
    427       1.8391      2.00000
    428       1.8724      2.00000
    429       1.9342      2.00000
    430       1.9685      2.00000
    431       1.9919      2.00000
    432       2.0458      2.00000
    433       7.2101      0.00000
    434       7.9336      0.00000
    435       7.9907      0.00000
    436       8.0608      0.00000
    437       8.1162      0.00000
    438       8.1381      0.00000
    439       8.2738      0.00000
    440       8.3361      0.00000
    441       8.4029      0.00000
    442       8.4706      0.00000
    443       8.4899      0.00000
    444       8.5119      0.00000
    445       8.5643      0.00000
    446       8.6006      0.00000
    447       8.6094      0.00000
    448       8.6369      0.00000
    449       8.6661      0.00000
    450       8.6947      0.00000
    451       8.7137      0.00000
    452       8.7408      0.00000
    453       8.7696      0.00000
    454       8.7993      0.00000
    455       8.8268      0.00000
    456       8.8436      0.00000
    457       8.8554      0.00000
    458       8.8786      0.00000
    459       8.8988      0.00000
    460       8.9440      0.00000
    461       8.9581      0.00000
    462       8.9750      0.00000
    463       8.9953      0.00000
    464       9.0166      0.00000
    465       9.0310      0.00000
    466       9.0457      0.00000
    467       9.0554      0.00000
    468       9.0964      0.00000
    469       9.1129      0.00000
    470       9.1417      0.00000
    471       9.1501      0.00000
    472       9.1636      0.00000
    473       9.1877      0.00000
    474       9.1982      0.00000
    475       9.2146      0.00000
    476       9.2247      0.00000
    477       9.2352      0.00000
    478       9.2408      0.00000
    479       9.2554      0.00000
    480       9.2644      0.00000
    481       9.2968      0.00000
    482       9.3081      0.00000
    483       9.3348      0.00000
    484       9.3445      0.00000
    485       9.3582      0.00000
    486       9.3677      0.00000
    487       9.3735      0.00000
    488       9.3889      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4317      0.00000
    492       9.4349      0.00000
    493       9.4655      0.00000
    494       9.4769      0.00000
    495       9.4939      0.00000
    496       9.5217      0.00000
    497       9.5392      0.00000
    498       9.5494      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5983      0.00000
    503       9.6020      0.00000
    504       9.6152      0.00000
    505       9.6273      0.00000
    506       9.6482      0.00000
    507       9.6564      0.00000
    508       9.6638      0.00000
    509       9.6858      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7165      0.00000
    513       9.7228      0.00000
    514       9.7407      0.00000
    515       9.7624      0.00000
    516       9.7803      0.00000
    517       9.7983      0.00000
    518       9.8086      0.00000
    519       9.8259      0.00000
    520       9.8530      0.00000
    521       9.8610      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.307
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.307  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.25396-16756.47616-15822.33100     4.79764     1.26092   -50.78804
  Hartree  5566.05093  5664.15443  6099.15587     4.09592     3.93519   -25.22536
  E(xc)   -4054.09994 -4053.40828 -4049.04055     0.13968    -0.23900    -0.10218
  Local   -1895.37329 -2172.85332 -3467.41032    -5.30031   -10.62257    70.98223
  n-local -2183.69285 -2182.96183 -2200.12408     0.16481     1.04044    -0.85306
  augment  1164.24830  1163.48326  1164.41885    -0.28072     0.17678     0.46994
  Kinetic 15141.76186 15124.43271 15062.55424    -6.09505     3.16520     5.36285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45548   -49.72570   -48.87350    -2.47804    -1.28304    -0.15362
  in kB     -47.38331   -48.62542   -47.79207    -2.42321    -1.25465    -0.15022
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   0.163E-03 0.465E-04 -.515E-04
   0.974E+02 0.560E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.825E+01 0.266E+02   -.730E-04 -.273E-03 0.293E-03
   0.107E+03 0.794E+01 0.913E+02   -.125E+03 0.228E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   0.103E-03 0.835E-04 0.592E-04
   -.889E+02 0.412E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.762E-04 0.393E-04 -.518E-04
   -.113E+03 0.365E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.887E+01 -.272E+02   -.130E-03 -.470E-04 0.255E-03
   -.902E+02 -.986E+00 -.994E+02   0.107E+03 -.960E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.551E-04 0.444E-04 -.211E-04
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.927E+00 0.199E+02 0.265E+02   0.401E-04 0.798E-04 -.609E-04
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.329E+01 0.205E+02 0.272E+02   0.218E-03 -.160E-03 0.427E-03
   -.649E+02 0.898E+02 0.846E+02   0.655E+02 -.110E+03 -.110E+03   -.611E+00 0.201E+02 0.250E+02   -.230E-03 -.792E-04 0.461E-04
   0.401E+02 -.741E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.104E+01 -.196E+02 -.266E+02   0.171E-03 0.179E-03 0.140E-04
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.328E+01 -.207E+02 -.275E+02   0.520E-04 0.149E-03 0.210E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.392E+00 -.197E+02 -.275E+02   0.149E-03 0.593E-04 -.541E-04
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.141E-04 0.155E-03 0.568E-05
   -.362E+02 -.838E+02 0.994E+02   0.528E+02 0.931E+02 -.127E+03   -.167E+02 -.932E+01 0.279E+02   -.769E-04 -.289E-03 0.588E-04
   -.436E+02 -.927E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.817E+01 0.266E+02   0.104E-03 0.132E-03 0.275E-03
   0.414E+02 0.695E+02 -.103E+03   -.584E+02 -.771E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   0.109E-03 0.967E-04 0.284E-05
   0.560E+02 0.713E+02 -.989E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.643E+01 -.289E+02   -.259E-03 -.103E-02 0.184E-03
   0.412E+02 0.760E+02 -.101E+03   -.585E+02 -.844E+02 0.129E+03   0.173E+02 0.849E+01 -.279E+02   0.281E-04 -.105E-03 -.129E-03
   -.912E+02 -.553E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   0.289E-04 0.920E-04 -.330E-03
   -.995E+02 -.108E+01 0.988E+02   0.116E+03 -.845E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.532E-04 0.685E-04 0.459E-03
   -.910E+02 -.128E+01 0.104E+03   0.108E+03 -.835E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   0.129E-03 0.122E-03 -.966E-04
   0.856E+02 0.112E+01 -.102E+03   -.102E+03 0.941E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.229E-04 0.374E-04 -.186E-03
   0.904E+02 0.215E+01 -.919E+02   -.105E+03 0.847E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.262E-03 -.187E-03 0.513E-03
   0.843E+02 0.658E+01 -.101E+03   -.100E+03 0.325E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   -.416E-04 0.831E-04 -.226E-03
   0.514E+02 -.781E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.724E-01 -.199E+02 0.272E+02   0.148E-03 0.702E-04 -.279E-03
   0.574E+02 -.830E+02 0.995E+02   -.574E+02 0.103E+03 -.128E+03   0.403E-02 -.196E+02 0.283E+02   -.319E-04 0.261E-03 0.392E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.195E+00 -.196E+02 0.265E+02   -.150E-03 0.272E-04 -.880E-04
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   0.997E-04 -.487E-04 -.193E-03
   -.514E+02 0.811E+02 -.843E+02   0.485E+02 -.101E+03 0.110E+03   0.290E+01 0.196E+02 -.254E+02   -.304E-03 -.215E-03 0.783E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.730E+00 0.200E+02 -.280E+02   -.341E-04 -.910E-05 -.197E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.367E-04 -.470E-04 -.295E-03
   0.525E+02 0.624E+02 0.109E+03   -.677E+02 -.719E+02 -.135E+03   0.152E+02 0.943E+01 0.261E+02   0.479E-03 0.173E-03 0.947E-03
   0.470E+02 0.816E+02 0.988E+02   -.643E+02 -.921E+02 -.125E+03   0.174E+02 0.104E+02 0.257E+02   0.132E-03 0.243E-03 -.279E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   0.551E-05 0.553E-05 -.200E-03
   -.496E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.901E+01 -.255E+02   -.238E-04 -.769E-04 0.410E-03
   -.417E+02 -.850E+02 -.977E+02   0.591E+02 0.966E+02 0.125E+03   -.175E+02 -.116E+02 -.274E+02   0.501E-04 -.518E-03 0.796E-04
   -.643E+02 -.237E+02 -.194E+01   0.901E+02 0.429E+02 0.237E+01   -.258E+02 -.192E+02 -.427E+00   0.728E-04 0.752E-04 -.196E-03
   -.730E+02 -.269E+02 -.123E+02   0.990E+02 0.459E+02 0.139E+02   -.259E+02 -.190E+02 -.153E+01   -.877E-04 0.289E-03 0.324E-03
   -.625E+02 -.251E+02 -.810E+00   0.884E+02 0.443E+02 0.142E+01   -.260E+02 -.191E+02 -.608E+00   -.147E-03 -.114E-03 -.238E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.429E+02 -.286E+01   0.258E+02 0.190E+02 0.571E+00   -.577E-04 0.489E-04 -.316E-03
   0.743E+02 0.191E+02 0.113E+00   -.979E+02 -.410E+02 -.539E+00   0.236E+02 0.218E+02 0.424E+00   -.425E-03 0.159E-03 0.431E-03
   0.651E+02 0.229E+02 0.426E+01   -.908E+02 -.419E+02 -.440E+01   0.257E+02 0.191E+02 0.139E+00   -.635E-04 0.995E-05 -.145E-03
   0.524E+02 -.415E+02 -.173E+01   -.820E+02 0.542E+02 0.192E+01   0.295E+02 -.127E+02 -.189E+00   -.184E-04 0.136E-03 -.131E-03
   0.534E+02 -.372E+02 -.579E+01   -.828E+02 0.508E+02 0.560E+01   0.295E+02 -.136E+02 0.188E+00   0.466E-04 0.216E-03 0.221E-03
   0.506E+02 -.522E+02 0.139E+01   -.798E+02 0.650E+02 -.784E+00   0.293E+02 -.129E+02 -.610E+00   0.151E-03 -.119E-03 -.541E-04
   -.524E+02 0.459E+02 0.164E+01   0.818E+02 -.586E+02 -.192E+01   -.293E+02 0.127E+02 0.284E+00   0.588E-05 0.271E-04 -.220E-03
   -.588E+02 0.230E+02 0.600E+01   0.895E+02 -.347E+02 -.656E+01   -.307E+02 0.116E+02 0.554E+00   0.208E-03 -.254E-03 0.592E-03
   -.523E+02 0.421E+02 0.352E+01   0.818E+02 -.550E+02 -.355E+01   -.294E+02 0.128E+02 0.275E-01   0.530E-04 0.112E-03 -.288E-03
   0.115E+02 0.665E+02 0.448E+01   -.777E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.403E+00   0.127E-03 0.288E-04 -.154E-03
   0.120E+02 0.705E+02 0.384E+01   -.764E+01 -.102E+03 -.465E+01   -.436E+01 0.317E+02 0.810E+00   0.132E-03 0.134E-03 0.368E-03
   0.913E+01 0.708E+02 0.123E+02   -.542E+01 -.103E+03 -.130E+02   -.371E+01 0.320E+02 0.676E+00   0.109E-03 0.222E-03 -.476E-05
   -.955E+01 -.691E+02 -.707E+01   0.608E+01 0.101E+03 0.778E+01   0.346E+01 -.320E+02 -.708E+00   0.111E-04 0.477E-06 -.260E-03
   0.149E+02 -.557E+02 -.547E+01   -.225E+02 0.869E+02 0.569E+01   0.751E+01 -.312E+02 -.228E+00   -.882E-04 -.140E-03 0.316E-03
   -.112E+02 -.658E+02 -.340E+01   0.743E+01 0.976E+02 0.417E+01   0.373E+01 -.318E+02 -.764E+00   -.563E-05 0.536E-04 -.287E-03
   -.860E+02 0.133E+02 0.625E+01   0.114E+03 0.148E+01 -.736E+01   -.285E+02 -.148E+02 0.110E+01   -.264E-04 -.929E-05 -.192E-04
   -.843E+02 0.820E+01 0.171E+02   0.112E+03 0.720E+01 -.201E+02   -.282E+02 -.154E+02 0.305E+01   -.832E-04 -.171E-04 0.262E-03
   -.875E+02 0.177E+02 0.642E+01   0.116E+03 -.283E+01 -.716E+01   -.285E+02 -.149E+02 0.738E+00   -.116E-04 0.204E-03 0.641E-04
   0.864E+02 -.133E+02 -.437E+01   -.115E+03 -.139E+01 0.424E+01   0.286E+02 0.147E+02 0.133E+00   -.174E-04 0.968E-04 -.244E-03
   0.669E+02 0.104E+02 -.217E+02   -.931E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.239E+01   -.146E-03 0.715E-04 0.117E-03
   0.853E+02 -.122E+02 0.187E+01   -.114E+03 -.260E+01 -.184E+01   0.285E+02 0.148E+02 -.257E-01   -.989E-05 0.719E-04 -.179E-03
   0.317E+02 -.810E+02 0.523E+01   -.588E+02 0.983E+02 -.626E+01   0.270E+02 -.172E+02 0.103E+01   0.123E-03 0.546E-04 -.108E-03
   0.304E+02 -.793E+02 0.633E+01   -.576E+02 0.965E+02 -.872E+01   0.272E+02 -.172E+02 0.240E+01   0.147E-03 -.234E-03 0.339E-03
   0.322E+02 -.869E+02 0.485E+01   -.595E+02 0.104E+03 -.546E+01   0.273E+02 -.175E+02 0.607E+00   -.254E-03 -.119E-04 -.407E-04
   -.330E+02 0.821E+02 -.248E+01   0.602E+02 -.995E+02 0.207E+01   -.271E+02 0.175E+02 0.405E+00   0.374E-04 0.131E-03 -.312E-03
   -.559E+02 0.514E+02 -.178E+01   0.841E+02 -.649E+02 0.272E+01   -.282E+02 0.134E+02 -.937E+00   -.434E-03 0.141E-03 0.299E-03
   -.322E+02 0.799E+02 0.123E+01   0.592E+02 -.972E+02 -.120E+01   -.271E+02 0.172E+02 -.390E-01   -.333E-04 0.935E-04 -.697E-04
   0.548E+02 0.674E+02 -.302E+01   -.562E+02 -.994E+02 0.316E+01   0.140E+01 0.320E+02 -.142E+00   -.397E-05 0.130E-04 -.158E-03
   0.639E+02 0.689E+02 -.920E+01   -.662E+02 -.101E+03 0.935E+01   0.233E+01 0.321E+02 -.156E+00   -.550E-04 -.222E-03 0.424E-03
   0.530E+02 0.641E+02 -.105E+02   -.543E+02 -.961E+02 0.125E+02   0.126E+01 0.320E+02 -.206E+01   0.448E-04 -.141E-03 -.444E-03
   -.518E+02 -.672E+02 0.935E+01   0.531E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.209E+01   -.193E-05 0.755E-04 -.272E-03
   -.410E+02 -.669E+02 0.248E+02   0.412E+02 0.989E+02 -.302E+02   -.284E+00 -.320E+02 0.544E+01   0.156E-05 0.416E-04 0.889E-03
   -.547E+02 -.687E+02 0.108E+02   0.561E+02 0.101E+03 -.122E+02   -.143E+01 -.321E+02 0.130E+01   0.582E-04 0.775E-05 0.783E-04
   -.660E-01 0.211E+00 0.310E+02   0.239E+00 0.256E+00 -.639E+02   -.175E+00 -.470E+00 0.329E+02   0.321E-04 0.397E-04 -.120E-03
   -.327E+01 -.267E+01 0.197E+02   0.518E+01 0.722E+01 -.526E+02   -.191E+01 -.454E+01 0.329E+02   -.185E-03 -.373E-03 0.766E-03
   0.223E+01 0.268E+01 0.517E+02   -.204E+01 -.198E+01 -.845E+02   -.183E+00 -.702E+00 0.328E+02   -.252E-04 -.299E-04 -.790E-04
   -.542E+00 0.221E-01 0.279E+02   0.974E+00 0.851E+00 -.608E+02   -.434E+00 -.872E+00 0.329E+02   0.662E-04 -.418E-04 -.198E-03
   0.399E+02 0.905E+02 0.844E+00   -.505E+02 -.120E+03 -.227E+02   0.106E+02 0.292E+02 0.219E+02   0.772E-04 -.302E-03 0.293E-03
   0.421E+00 -.401E-01 0.354E+02   -.306E+00 0.615E+00 -.682E+02   -.117E+00 -.577E+00 0.329E+02   0.475E-04 -.980E-06 -.913E-04
   0.107E+03 0.465E+02 0.445E+01   -.105E+03 -.473E+02 -.434E+01   -.191E+01 0.811E+00 -.107E+00   -.151E-04 -.407E-04 -.275E-03
   0.100E+03 0.348E+02 -.264E+02   -.983E+02 -.358E+02 0.251E+02   -.188E+01 0.971E+00 0.131E+01   0.295E-03 -.613E-04 -.753E-05
   0.115E+03 0.545E+02 0.207E+02   -.113E+03 -.552E+02 -.198E+02   -.186E+01 0.721E+00 -.892E+00   0.198E-03 -.154E-03 -.267E-03
   -.108E+03 -.484E+02 -.497E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.754E+00 0.460E+00   -.690E-04 -.191E-04 -.417E-03
   -.120E+03 -.794E+02 -.102E+02   0.117E+03 0.783E+02 0.101E+02   0.309E+01 0.119E+01 0.923E-01   0.419E-04 -.922E-04 0.695E-03
   -.107E+03 -.459E+02 0.180E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.790E+00 -.561E+00   0.256E-04 -.125E-03 -.445E-03
   -.964E+02 0.691E+02 0.498E+01   0.961E+02 -.670E+02 -.494E+01   0.340E+00 -.208E+01 -.334E-01   -.710E-04 -.104E-03 -.250E-03
   -.956E+02 0.663E+02 -.159E+02   0.953E+02 -.645E+02 0.150E+02   0.239E+00 -.183E+01 0.932E+00   -.114E-03 -.165E-04 0.505E-03
   -.979E+02 0.784E+02 0.279E+02   0.978E+02 -.764E+02 -.271E+02   0.126E+00 -.205E+01 -.760E+00   0.978E-04 0.101E-03 -.208E-03
   0.917E+02 -.702E+02 -.205E+01   -.914E+02 0.681E+02 0.185E+01   -.298E+00 0.212E+01 0.199E+00   0.124E-03 -.212E-04 -.352E-03
   0.108E+03 -.371E+02 -.502E+01   -.106E+03 0.353E+02 0.524E+01   -.222E+01 0.182E+01 -.219E+00   0.249E-03 -.113E-04 0.612E-03
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.301E+00 0.213E+01 -.554E+00   0.380E-04 -.606E-05 -.343E-03
   -.117E+02 -.118E+03 0.621E+01   0.100E+02 0.117E+03 -.608E+01   0.163E+01 0.135E+01 -.130E+00   0.330E-04 0.124E-04 -.334E-03
   -.100E+02 -.117E+03 -.154E+02   0.856E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.596E+00   0.104E-03 0.297E-03 0.485E-03
   -.718E+01 -.120E+03 0.357E+02   0.557E+01 0.119E+03 -.347E+02   0.162E+01 0.122E+01 -.104E+01   -.202E-03 0.230E-04 -.207E-03
   0.132E+02 0.112E+03 -.486E+01   -.115E+02 -.111E+03 0.447E+01   -.164E+01 -.129E+01 0.395E+00   0.217E-04 -.724E-04 -.598E-03
   -.544E+02 0.106E+03 -.801E+01   0.531E+02 -.104E+03 0.785E+01   0.125E+01 -.260E+01 0.162E+00   -.387E-03 -.106E-03 0.771E-03
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.463E+00   -.412E-04 -.485E-04 -.272E-03
   0.645E+01 0.557E+01 -.708E+02   -.626E+01 -.547E+01 0.703E+02   -.192E+00 -.103E+00 0.520E+00   0.271E-04 0.206E-03 0.437E-04
   -.654E+01 -.162E+02 -.296E+02   0.625E+01 0.158E+02 0.306E+02   0.286E+00 0.434E+00 -.992E+00   0.201E-03 0.138E-03 0.982E-04
   0.280E+01 -.793E+00 -.449E+02   -.274E+01 0.765E+00 0.453E+02   -.576E-01 0.229E-01 -.428E+00   -.636E-05 0.661E-04 -.148E-03
   -.545E+00 0.948E+01 0.364E+02   0.660E+00 -.929E+01 -.372E+02   -.112E+00 -.194E+00 0.818E+00   -.207E-03 -.178E-03 0.197E-05
   0.101E+01 -.429E+01 0.650E+02   -.139E+01 0.445E+01 -.641E+02   0.376E+00 -.155E+00 -.883E+00   -.165E-03 0.838E-05 0.237E-03
   -.191E+01 -.370E+00 0.587E+02   0.189E+01 0.381E+00 -.586E+02   0.266E-01 -.116E-01 -.151E+00   -.524E-04 0.274E-04 -.319E-03
   0.380E+01 -.634E+00 -.599E+02   -.370E+01 0.606E+00 0.598E+02   -.990E-01 0.256E-01 0.170E+00   -.483E-04 -.726E-04 -.465E-03
   0.112E+02 -.151E+02 -.637E+02   -.114E+02 0.149E+02 0.629E+02   0.199E+00 0.190E+00 0.752E+00   -.102E-03 -.201E-03 0.901E-03
   0.432E+01 -.296E+01 -.378E+02   -.428E+01 0.294E+01 0.386E+02   -.365E-01 0.190E-01 -.833E+00   -.126E-04 -.475E-05 -.459E-03
   -.342E+01 0.393E+01 0.444E+02   0.340E+01 -.388E+01 -.449E+02   0.212E-01 -.533E-01 0.436E+00   0.556E-04 0.121E-03 -.538E-03
   -.270E+01 0.218E+02 0.307E+02   0.294E+01 -.218E+02 -.317E+02   -.236E+00 -.801E-01 0.936E+00   -.770E-04 0.527E-03 0.736E-03
   -.528E+01 -.278E+01 0.699E+02   0.513E+01 0.277E+01 -.694E+02   0.157E+00 0.130E-01 -.535E+00   -.319E-06 0.146E-03 -.237E-03
   0.102E+02 0.415E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.747E+00 -.179E+00   -.486E-04 -.157E-03 -.888E-04
   0.127E+02 0.393E+02 0.452E+01   -.137E+02 -.386E+02 -.462E+01   0.973E+00 -.657E+00 0.968E-01   0.784E-04 -.135E-04 0.355E-03
   0.841E+01 0.456E+02 0.339E+01   -.937E+01 -.449E+02 -.288E+01   0.955E+00 -.759E+00 -.513E+00   -.834E-05 0.128E-03 -.160E-03
   -.752E+01 -.426E+02 -.106E+01   0.851E+01 0.417E+02 0.863E+00   -.983E+00 0.817E+00 0.194E+00   -.818E-04 -.113E-03 -.217E-03
   -.174E+02 -.295E+02 -.719E+01   0.193E+02 0.285E+02 0.702E+01   -.185E+01 0.101E+01 0.176E+00   -.132E-03 -.149E-04 0.240E-03
   -.101E+02 -.406E+02 0.297E+01   0.112E+02 0.398E+02 -.256E+01   -.103E+01 0.790E+00 -.408E+00   -.744E-04 -.623E-04 -.591E-04
   -.411E+02 -.129E+02 0.179E+01   0.409E+02 0.117E+02 -.168E+01   0.158E+00 0.125E+01 -.105E+00   -.171E-04 -.855E-04 -.804E-04
   -.431E+02 -.171E+02 0.169E+01   0.428E+02 0.158E+02 -.219E+01   0.285E+00 0.134E+01 0.500E+00   0.903E-04 -.131E-03 0.451E-03
   -.441E+02 -.125E+02 0.901E+00   0.439E+02 0.115E+02 -.272E+00   0.268E+00 0.104E+01 -.627E+00   -.174E-03 -.114E-03 -.303E-04
   0.399E+02 0.132E+02 -.433E+00   -.397E+02 -.120E+02 0.476E+00   -.208E+00 -.126E+01 -.422E-01   -.974E-04 0.576E-04 -.162E-03
   0.454E+02 -.385E+01 -.196E+01   -.455E+02 0.593E+01 0.207E+01   0.788E-01 -.209E+01 -.112E+00   -.138E-03 0.879E-04 0.177E-03
   0.410E+02 0.128E+02 0.277E+01   -.408E+02 -.115E+02 -.240E+01   -.187E+00 -.135E+01 -.373E+00   -.119E-03 -.679E-04 -.143E-03
   0.313E+02 -.285E+02 0.182E+00   -.301E+02 0.290E+02 -.110E-01   -.113E+01 -.528E+00 -.172E+00   -.980E-04 -.575E-04 -.113E-03
   0.324E+02 -.295E+02 -.643E+01   -.315E+02 0.298E+02 0.613E+01   -.817E+00 -.345E+00 0.304E+00   0.122E-04 -.527E-04 0.227E-03
   0.296E+02 -.360E+02 0.312E+01   -.284E+02 0.365E+02 -.242E+01   -.115E+01 -.507E+00 -.697E+00   0.176E-03 -.259E-04 -.249E-04
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.553E+00 0.182E+00   0.127E-04 -.107E-04 -.210E-03
   -.165E+02 0.152E+02 0.112E+02   0.164E+02 -.153E+02 -.901E+01   0.135E+00 0.191E+00 -.215E+01   0.545E-03 0.308E-03 0.783E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.436E+00 -.410E+00   0.267E-04 -.792E-04 -.141E-03
   0.785E+00 0.163E+01 -.747E+02   -.890E+00 -.181E+01 0.825E+02   0.106E+00 0.183E+00 -.786E+01   0.119E-04 -.114E-04 -.187E-05
   0.133E+01 -.150E+01 -.777E+02   -.100E+01 0.285E+01 0.857E+02   -.331E+00 -.135E+01 -.799E+01   0.295E-04 0.511E-04 0.997E-04
   0.143E+00 0.847E+00 -.749E+02   -.164E+00 -.971E+00 0.828E+02   0.193E-01 0.120E+00 -.785E+01   0.406E-05 0.287E-05 -.231E-04
   0.316E+00 0.882E+00 -.751E+02   -.359E+00 -.983E+00 0.830E+02   0.418E-01 0.990E-01 -.785E+01   0.756E-06 0.827E-05 -.603E-04
   -.782E+01 -.120E+02 0.246E+02   0.941E+01 0.162E+02 -.273E+02   -.158E+01 -.411E+01 0.269E+01   -.171E-04 -.123E-03 0.134E-03
   0.523E+00 0.171E+01 -.735E+02   -.568E+00 -.193E+01 0.813E+02   0.463E-01 0.216E+00 -.783E+01   -.273E-06 -.375E-05 -.919E-04
   0.359E+01 0.898E+01 -.751E+02   -.404E+01 -.100E+02 0.829E+02   0.468E+00 0.107E+01 -.782E+01   -.224E-04 -.577E-04 0.289E-04
 -----------------------------------------------------------------------------------------------
   -.647E+01 -.148E+02 -.141E+03   -.304E-12 -.249E-13 -.483E-12   0.647E+01 0.148E+02 0.141E+03   0.253E-03 -.497E-03 0.367E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83421      0.69891      0.43126        -0.003708     -0.003492      0.000191
      2.74510      0.64179      7.37659         0.005352      0.005391     -0.002247
      2.83279      0.68135     14.24726        -0.003170      0.001862     -0.001235
      1.89555      7.52828      6.37936        -0.001203     -0.001215      0.000476
      2.09698      7.57826     13.25491         0.002665      0.002303     -0.001732
      1.90475      7.54912     20.20771         0.000698     -0.003165     -0.000768
      7.56715      2.12132      0.44631        -0.001051     -0.002483      0.000456
      7.65446      2.09099      7.38864        -0.006034      0.001876     -0.003724
      7.49563      2.13262     14.28373         0.005565      0.000055      0.000562
     -2.69888      6.12322      6.36453        -0.003683     -0.000189      0.000394
     -2.89985      6.21701     13.22049        -0.004054     -0.001660     -0.002166
     -2.72991      6.13719     20.19224        -0.003706     -0.002609     -0.001644
      3.94606      5.44673      0.41521        -0.001892     -0.004727     -0.001731
      3.93425      5.37360      7.32470         0.000222      0.007859      0.001659
      3.91730      5.32512     14.18490        -0.001781     -0.006871     -0.005186
      0.83175      2.93007      6.41177        -0.001126     -0.002208     -0.001797
      0.81700      2.88753     13.39770         0.012124      0.024209      0.008128
      0.83527      2.90756     20.23180        -0.000393      0.002882      0.001438
      1.92114      7.60500      3.88246        -0.001789     -0.003417     -0.000177
      1.94352      7.55130     10.77121        -0.003175      0.000811     -0.001493
      1.90979      7.58306     17.70543        -0.004727     -0.001520     -0.000764
      2.93037      0.72905      2.93316        -0.000667     -0.002371     -0.000212
      3.00665      0.71623      9.87303        -0.001724      0.001288     -0.001059
      2.91049      0.67643     16.74887         0.002482     -0.000445     -0.000628
     -2.72359      6.15339      3.86317        -0.003679     -0.001234      0.000329
     -2.75077      6.16601     10.74068         0.001696     -0.001327     -0.000938
     -2.73565      6.14863     17.68981         0.001476     -0.001240     -0.001250
      7.45641      2.16218      2.94480        -0.003308     -0.002104      0.000211
      7.36475      2.16587      9.86969         0.003334     -0.002913     -0.002881
      7.44451      2.14927     16.78223        -0.002849     -0.002361      0.000903
      0.82648      2.73410      3.91465        -0.000616      0.000818     -0.001593
      0.76346      2.43494     10.96151         0.000734      0.000337      0.010548
      0.81529      2.78771     17.73537        -0.001098     -0.008442      0.002599
      3.96351      5.43850      2.91699        -0.001669     -0.000647     -0.001721
      3.96620      5.38219      9.83340         0.000527      0.000035      0.000453
      3.95397      5.49151     16.69544         0.002481      0.013113     -0.005700
     -0.83992      4.03503      1.70186        -0.002412     -0.002186      0.000788
     -0.82548      4.00503      8.69145         0.003344     -0.003693     -0.001403
     -0.87162      4.02717     15.53207         0.000167     -0.000332      0.005081
      5.62821      4.25497      5.10132        -0.001830     -0.002070      0.000870
      5.68523      4.17600     11.98940         0.008071     -0.006855     -0.002383
      5.61520      4.25273     18.93033        -0.001474     -0.001777     -0.004151
      1.71517      5.53401      1.67869        -0.001638     -0.002780     -0.001015
      1.71428      5.53902      8.59723        -0.000641     -0.003429      0.000206
      1.70738      5.50540     15.47656         0.001301      0.002536     -0.000139
      3.06398      2.74478      5.14345        -0.000440     -0.001066     -0.000538
      3.04439      2.65515     12.08392         0.004421      0.005508     -0.000770
      3.06489      2.74377     18.95362        -0.000891     -0.002798      0.000746
     -0.85556      7.00200      1.65509        -0.002844     -0.003348     -0.000388
     -0.82690      6.99566      8.55941        -0.004481     -0.000423     -0.001087
     -0.87204      6.96144     15.44738        -0.003787     -0.000922     -0.003907
      5.66402      1.29304      5.17034        -0.002360     -0.003021     -0.001157
      5.66087      1.24238     12.06594        -0.000705      0.001064      0.000071
      5.64191      1.27767     18.97705        -0.001035     -0.002386      0.002432
      5.03469      1.04008      1.61471        -0.002247     -0.003531     -0.002399
      5.01337      1.05087      8.43854         0.002896     -0.002738      0.003741
      5.02603      1.00011     15.43693         0.000138     -0.002096     -0.005363
     -0.24972      7.26096      5.12143        -0.001290     -0.003251      0.000459
     -0.12842      7.17432     12.13352        -0.000549      0.001018      0.003335
     -0.24701      7.23954     18.94933        -0.001687     -0.001689      0.003296
      6.15398      3.84527      1.62787        -0.002094     -0.002510     -0.000737
      6.16498      3.83772      8.47695         0.001583      0.001920      0.003007
      6.12375      3.85005     15.48657         0.000401     -0.001209     -0.000722
     -1.36245      4.42825      5.09813        -0.002053     -0.000095      0.000878
     -1.36782      4.55078     12.07192         0.004550      0.001680      0.000349
     -1.37496      4.43841     18.93474        -0.001514     -0.001933     -0.000432
      3.16001      3.41312      1.67229        -0.001282     -0.002463      0.001014
      3.09707      3.37723      8.61354         0.005159      0.001393     -0.004508
      3.15566      3.38500     15.56193         0.002260      0.002851      0.010080
      1.61655      4.86152      5.03952        -0.000080     -0.000877      0.000724
      1.57193      4.71612     11.85250         0.006590      0.006784     -0.010760
      1.62982      4.87068     18.89312        -0.000547     -0.003036     -0.006167
      0.00772      0.00824      1.90458        -0.001864     -0.001931     -0.000332
      4.74549      8.22697      8.79360         0.005633      0.008756      0.008014
      4.77164      8.28071     15.72632         0.002417      0.001853     -0.009552
     -0.00145     -0.01094      5.37053        -0.001134      0.000540     -0.002639
      9.64109      0.24236     12.06530         0.000109      0.007774      0.014156
      0.00284      0.00695     19.16861        -0.001565     -0.001969      0.000787
      1.20110      2.07682      1.67234        -0.001316     -0.002158     -0.000249
      1.14216      2.02634      8.53159         0.003992      0.007014      0.000034
      1.20941      2.05571     15.58187         0.001671      0.003166      0.000272
      3.57350      6.19515      5.08705         0.000097     -0.000660     -0.000366
      3.54067      6.05980     12.00381         0.003289      0.006839     -0.002189
      3.58556      6.20145     18.94660        -0.000902     -0.001725     -0.001758
      7.16660      0.00740      1.66151        -0.001758     -0.002594     -0.000063
      7.13310     -0.00851      8.51904         0.004727      0.000303      0.000356
      7.16810     -0.00349     15.53240         0.000627     -0.001181     -0.000842
      2.38445      0.00324      5.09161        -0.000385     -0.001177     -0.000002
      2.64709     -0.02396     12.03489        -0.001582      0.000075     -0.000491
      2.39693     -0.00167     18.96407        -0.001944     -0.001382     -0.000614
     -3.57735      6.20692      1.65014        -0.001413     -0.002092     -0.000620
     -3.58277      6.18502      8.49477        -0.001723      0.002994      0.001634
      5.96587      6.21174     15.50565         0.003257     -0.000455     -0.001863
     -1.19727      2.06142      5.10558        -0.000934      0.000097     -0.001183
      7.94659      2.29386     12.06361        -0.005310      0.001540     -0.001198
     -1.19471      2.07780     18.97923        -0.000931     -0.002102      0.000558
      0.02269      5.48504      6.82299        -0.000785     -0.000842     -0.000189
      0.04475      5.40574     13.81955         0.004317     -0.003461      0.000352
      0.01697      5.49891     20.69211        -0.000931     -0.004920     -0.000329
      4.74472      2.82554      6.79059         0.002878     -0.004819      0.000124
      4.72934      2.77676     13.80627        -0.001610      0.003643      0.000397
      4.76590      2.78519     20.66938        -0.002052     -0.000409     -0.000263
      4.79600      2.73824      3.38453        -0.001665     -0.003263     -0.000290
      4.75507      2.70440     10.24894         0.000673      0.000445     -0.000102
      4.79540      2.71324     17.26595         0.001717     -0.007040     -0.000083
     -0.01434      5.55769      3.36477        -0.000960     -0.002532      0.000122
     -0.01248      5.59910     10.25977        -0.000036      0.002732     -0.000737
     -0.01679      5.53602     17.23458        -0.001924      0.003372     -0.000328
      3.68126      0.26041      1.65759        -0.002274     -0.002929     -0.000687
      3.67761      0.24832      8.54797         0.000306      0.000859     -0.000631
      3.67196      0.22204     15.47831        -0.000893     -0.000904     -0.003021
      1.10899      8.03112      5.13494        -0.001309     -0.002619      0.000335
      1.20274      7.99315     12.05998        -0.000907      0.000799      0.000334
      1.10679      8.01917     18.96568        -0.001544     -0.002403      0.001288
      7.50532      3.06288      1.68034        -0.002379     -0.002419      0.000236
      7.50595      3.05022      8.59300         0.000389     -0.000731     -0.001705
      7.47049      3.06316     15.53379         0.001327     -0.000519      0.001169
     -2.70998      5.21786      5.10229        -0.002895     -0.000944      0.001023
     -2.76112      5.27018     12.00568         0.002678     -0.001763     -0.000916
     -2.72652      5.22246     18.94106        -0.001108     -0.001868     -0.001796
      3.16062      4.97578      1.67229        -0.001097     -0.002684     -0.000651
      3.14100      4.93944      8.58793         0.001403      0.001336     -0.001043
      3.15309      4.94563     15.49216         0.000730      0.002737     -0.000178
      1.61693      3.30140      5.12052         0.000050     -0.001027     -0.000666
      1.58650      3.17685     12.08707         0.005908      0.009376      0.003014
      1.62235      3.31030     18.95820        -0.000838     -0.002576     -0.000676
     -4.79084      8.23773      6.34816         0.000940      0.004377     -0.001162
      0.13794      0.42947     13.02691        -0.004724     -0.006203      0.016636
      0.00023     -0.00863     20.14755        -0.002067     -0.003988      0.000347
      0.00244     -0.00464      2.88288        -0.001504     -0.002685     -0.000676
      0.41132      1.11682     11.56623         0.003787      0.013349      0.021613
      4.76568      8.25403     16.70602         0.001376     -0.000811     -0.009510
      4.68746      8.09403      9.75858         0.016709      0.031366      0.000043
 -----------------------------------------------------------------------------------
    total drift:                                0.004286     -0.012499     -0.006264


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74568935 eV

  energy  without entropy=     -941.74568935  energy(sigma->0) =     -941.74568935
 
 d Force = 0.1003623E-03[ 0.790E-04, 0.122E-03]  d Energy = 0.1005531E-03-0.191E-06
 d Force = 0.3640718E-01[ 0.363E-01, 0.365E-01]  d Ewald  = 0.3640707E-01 0.107E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45548     -2.47804     -0.15362
     -2.47804    -49.72570     -1.28304
     -0.15361     -1.28304    -48.87350
  FORCES: max atom, RMS     0.035539    0.007028
  FORCE total and by dimension    0.081054    0.031366
  Stress total and by dimension   84.998934   49.725701
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.317E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2280
 eigenvalue spectrum of G is  0.2280


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61479.20 KBytes
  max/ min on nodes  :       5769.64       4784.39

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.17: real time    7.20


----------------------------------------- Iteration  107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.55
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.2034659E-03  (-0.4601628E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736532 magnetization 

 Broyden mixing:
  rms(total) = 0.42336E-02    rms(broyden)= 0.42042E-02
  rms(prec ) = 0.43188E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55871126
  -Hartree energ DENC   =    -17329.38136490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10319677
  PAW double counting   =    101792.29134697  -101788.51004165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75871950
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74589309 eV

  energy without entropy =     -941.74589309  energy(sigma->0) =     -941.74589309


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1070642E-03  (-0.1195115E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736469 magnetization 

 Broyden mixing:
  rms(total) = 0.19736E-02    rms(broyden)= 0.19666E-02
  rms(prec ) = 0.20600E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9289
  0.9289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55871126
  -Hartree energ DENC   =    -17329.38931514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10380772
  PAW double counting   =    101792.52434350  -101788.74317650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75134896
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74600015 eV

  energy without entropy =     -941.74600015  energy(sigma->0) =     -941.74600015


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4865
 total energy-change (2. order) : 0.7497176E-05  (-0.3497647E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736451 magnetization 

 Broyden mixing:
  rms(total) = 0.12666E-02    rms(broyden)= 0.12658E-02
  rms(prec ) = 0.13270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6518
  1.0390  2.2647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55871126
  -Hartree energ DENC   =    -17329.38950453
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10385458
  PAW double counting   =    101792.56669405  -101788.78565288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75107308
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74599266 eV

  energy without entropy =     -941.74599266  energy(sigma->0) =     -941.74599266


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.12: real time    1.13

 eigenvalue-minimisations  :  3908
 total energy-change (2. order) : 0.1480134E-05  (-0.2391130E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736626 magnetization 

 Broyden mixing:
  rms(total) = 0.45911E-03    rms(broyden)= 0.45858E-03
  rms(prec ) = 0.48662E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3260
  2.2259  0.8760  0.8760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55871126
  -Hartree energ DENC   =    -17329.38849639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10380025
  PAW double counting   =    101792.61538177  -101788.83447308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75189294
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74599118 eV

  energy without entropy =     -941.74599118  energy(sigma->0) =     -941.74599118


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  107(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.85: real time    0.85

 eigenvalue-minimisations  :  2540
 total energy-change (2. order) : 0.6359332E-06  (-0.1117259E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736626 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.55871126
  -Hartree energ DENC   =    -17329.38955083
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10386947
  PAW double counting   =    101792.62103248  -101788.84013281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75089808
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74599054 eV

  energy without entropy =     -941.74599054  energy(sigma->0) =     -941.74599054


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2374       2 -71.5256       3 -71.5977       4 -71.3389       5 -71.8475
       6 -71.2595       7 -71.2295       8 -71.4955       9 -71.6656      10 -71.3248
      11 -71.7872      12 -71.2493      13 -71.2336      14 -71.5262      15 -71.6292
      16 -71.3441      17 -71.8372      18 -71.2697      19 -71.2857      20 -71.8264
      21 -71.3454      22 -71.2086      23 -71.5970      24 -71.4691      25 -71.3083
      26 -71.8110      27 -71.3314      28 -71.2134      29 -71.6573      30 -71.5030
      31 -71.2876      32 -72.2847      33 -71.3621      34 -71.2045      35 -71.6028
      36 -71.4644      37 -71.4488      38 -71.7964      39 -71.7746      40 -71.5481
      41 -72.1106      42 -71.5337      43 -71.4406      44 -71.7508      45 -71.7914
      46 -71.5588      47 -72.0747      48 -71.5425      49 -71.4544      50 -71.7804
      51 -71.7498      52 -71.5316      53 -72.1456      54 -71.5385      55 -71.4305
      56 -71.7459      57 -71.7329      58 -71.5080      59 -72.1783      60 -71.5096
      61 -71.4244      62 -71.7467      63 -71.7451      64 -71.5140      65 -72.1326
      66 -71.5026      67 -71.4251      68 -71.7542      69 -71.7504      70 -71.5246
      71 -72.1641      72 -71.5150      73 -70.9015      74 -71.2850      75 -71.1978
      76 -70.9958      77 -73.8551      78 -70.9724      79 -44.2979      80 -44.7637
      81 -44.5244      82 -44.4135      83 -45.3012      84 -44.4135      85 -44.3078
      86 -44.5897      87 -44.6050      88 -44.4050      89 -44.9981      90 -44.3729
      91 -44.3058      92 -44.5993      93 -44.6237      94 -44.3931      95 -45.1421
      96 -44.3708      97 -44.8462      98 -45.0444      99 -44.6444     100 -44.6908
     101 -45.0361     102 -44.5740     103 -44.6625     104 -45.1107     105 -44.7813
     106 -44.5638     107 -44.9753     108 -44.7393     109 -86.2669     110 -86.5932
     111 -86.5729     112 -86.3532     113 -86.9243     114 -86.3477     115 -86.2655
     116 -86.6075     117 -86.5979     118 -86.3568     119 -86.8843     120 -86.3413
     121 -86.2617     122 -86.5951     123 -86.5935     124 -86.3650     125 -87.0244
     126 -86.3562     127 -35.7283     128 -37.7667     129 -35.6820     130 -35.6285
     131 -36.4464     132 -35.8860     133 -36.1015
 
 
 
 E-fermi :   2.3145     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2197      2.00000
      4     -36.1667      2.00000
      5     -36.1535      2.00000
      6     -36.1401      2.00000
      7     -36.1020      2.00000
      8     -35.9536      2.00000
      9     -35.8967      2.00000
     10     -35.8816      2.00000
     11     -35.8572      2.00000
     12     -35.8178      2.00000
     13     -35.7720      2.00000
     14     -35.7565      2.00000
     15     -35.7471      2.00000
     16     -35.7309      2.00000
     17     -35.7271      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6835      2.00000
     21     -35.6586      2.00000
     22     -35.5379      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5169      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8018      2.00000
     32     -18.6451      2.00000
     33     -18.6064      2.00000
     34     -18.4171      2.00000
     35     -18.3545      2.00000
     36     -18.3154      2.00000
     37     -18.3056      2.00000
     38     -18.2815      2.00000
     39     -18.2393      2.00000
     40     -18.2239      2.00000
     41     -18.0921      2.00000
     42     -18.0783      2.00000
     43     -18.0410      2.00000
     44     -18.0356      2.00000
     45     -18.0204      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8844      2.00000
     49     -17.8820      2.00000
     50     -17.7017      2.00000
     51     -17.6140      2.00000
     52     -17.5712      2.00000
     53     -17.5332      2.00000
     54     -17.5013      2.00000
     55     -17.4589      2.00000
     56     -17.4393      2.00000
     57     -17.4166      2.00000
     58     -17.3671      2.00000
     59     -17.3544      2.00000
     60     -17.3482      2.00000
     61     -17.3035      2.00000
     62     -17.2904      2.00000
     63     -17.2804      2.00000
     64     -17.2658      2.00000
     65     -17.2313      2.00000
     66     -17.1983      2.00000
     67     -17.1888      2.00000
     68     -17.1852      2.00000
     69     -17.1749      2.00000
     70     -17.1725      2.00000
     71     -17.1563      2.00000
     72     -17.1336      2.00000
     73     -17.1078      2.00000
     74     -17.0950      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0555      2.00000
     78     -17.0493      2.00000
     79     -17.0486      2.00000
     80     -17.0361      2.00000
     81     -17.0075      2.00000
     82     -17.0032      2.00000
     83     -16.9974      2.00000
     84     -16.9912      2.00000
     85     -16.9737      2.00000
     86     -16.9673      2.00000
     87     -16.9525      2.00000
     88     -16.9488      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9076      2.00000
     92     -16.9012      2.00000
     93     -16.8893      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8779      2.00000
     97     -16.8644      2.00000
     98     -16.8470      2.00000
     99     -16.8337      2.00000
    100     -16.8265      2.00000
    101     -16.8217      2.00000
    102     -16.8192      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7755      2.00000
    106     -16.7690      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7221      2.00000
    112     -16.7073      2.00000
    113     -16.6921      2.00000
    114     -16.6892      2.00000
    115     -16.6873      2.00000
    116     -16.6780      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6368      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5957      2.00000
    125     -16.5725      2.00000
    126     -16.5641      2.00000
    127     -16.5555      2.00000
    128     -16.5524      2.00000
    129     -16.5485      2.00000
    130     -16.5389      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4419      2.00000
    135     -16.4299      2.00000
    136     -16.4247      2.00000
    137     -16.3966      2.00000
    138     -16.3424      2.00000
    139     -16.3398      2.00000
    140     -15.8780      2.00000
    141     -15.7464      2.00000
    142     -15.7410      2.00000
    143     -15.7124      2.00000
    144     -15.5911      2.00000
    145     -15.5633      2.00000
    146     -15.5367      2.00000
    147     -15.4689      2.00000
    148     -15.4308      2.00000
    149     -15.4068      2.00000
    150     -15.3857      2.00000
    151     -15.3783      2.00000
    152     -15.3669      2.00000
    153     -15.3618      2.00000
    154     -15.3520      2.00000
    155     -15.3061      2.00000
    156     -15.2727      2.00000
    157     -15.2674      2.00000
    158     -15.2259      2.00000
    159     -15.2182      2.00000
    160     -15.2086      2.00000
    161     -15.2030      2.00000
    162     -15.1912      2.00000
    163     -15.1791      2.00000
    164     -15.1763      2.00000
    165     -15.1589      2.00000
    166     -15.1521      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1258      2.00000
    170     -15.0922      2.00000
    171     -15.0832      2.00000
    172     -15.0690      2.00000
    173     -15.0590      2.00000
    174     -15.0552      2.00000
    175     -15.0252      2.00000
    176     -14.9779      2.00000
    177     -14.9733      2.00000
    178     -14.9672      2.00000
    179     -14.9572      2.00000
    180     -14.9515      2.00000
    181     -14.9473      2.00000
    182     -14.9347      2.00000
    183     -14.9300      2.00000
    184     -14.9269      2.00000
    185     -14.8911      2.00000
    186     -14.8535      2.00000
    187     -14.8490      2.00000
    188     -14.8383      2.00000
    189     -14.8343      2.00000
    190     -14.8331      2.00000
    191     -14.8115      2.00000
    192     -14.7579      2.00000
    193     -14.7538      2.00000
    194     -14.7439      2.00000
    195     -14.7411      2.00000
    196     -14.5680      2.00000
    197     -14.5395      2.00000
    198     -14.4494      2.00000
    199      -6.5051      2.00000
    200      -5.5335      2.00000
    201      -5.2734      2.00000
    202      -5.2268      2.00000
    203      -5.1546      2.00000
    204      -5.1225      2.00000
    205      -4.9765      2.00000
    206      -4.9521      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9117      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7285      2.00000
    213      -4.6806      2.00000
    214      -4.6710      2.00000
    215      -4.6426      2.00000
    216      -4.5873      2.00000
    217      -4.5863      2.00000
    218      -3.5938      2.00000
    219      -3.3862      2.00000
    220      -3.3290      2.00000
    221      -3.2349      2.00000
    222      -3.1884      2.00000
    223      -3.0933      2.00000
    224      -3.0823      2.00000
    225      -3.0672      2.00000
    226      -3.0429      2.00000
    227      -3.0229      2.00000
    228      -3.0181      2.00000
    229      -2.9828      2.00000
    230      -2.9310      2.00000
    231      -2.9180      2.00000
    232      -2.8912      2.00000
    233      -2.8790      2.00000
    234      -2.8429      2.00000
    235      -2.8326      2.00000
    236      -2.8287      2.00000
    237      -2.8165      2.00000
    238      -2.8132      2.00000
    239      -2.7884      2.00000
    240      -2.7675      2.00000
    241      -2.7526      2.00000
    242      -2.7444      2.00000
    243      -2.7258      2.00000
    244      -2.7120      2.00000
    245      -2.6622      2.00000
    246      -2.6612      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6129      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5486      2.00000
    254      -2.5289      2.00000
    255      -2.5240      2.00000
    256      -2.5216      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.3610      2.00000
    262      -2.3541      2.00000
    263      -2.3491      2.00000
    264      -2.3414      2.00000
    265      -2.3321      2.00000
    266      -2.3188      2.00000
    267      -2.2942      2.00000
    268      -2.2920      2.00000
    269      -2.2914      2.00000
    270      -2.2124      2.00000
    271      -2.1937      2.00000
    272      -2.1898      2.00000
    273      -2.1657      2.00000
    274      -2.1641      2.00000
    275      -2.0865      2.00000
    276      -1.9368      2.00000
    277      -1.6291      2.00000
    278      -1.4612      2.00000
    279      -1.3568      2.00000
    280      -1.2837      2.00000
    281      -1.1399      2.00000
    282      -1.0620      2.00000
    283      -1.0427      2.00000
    284      -0.9988      2.00000
    285      -0.9457      2.00000
    286      -0.8987      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7975      2.00000
    292      -0.7485      2.00000
    293      -0.7267      2.00000
    294      -0.7126      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6325      2.00000
    298      -0.6199      2.00000
    299      -0.6061      2.00000
    300      -0.6001      2.00000
    301      -0.5793      2.00000
    302      -0.5746      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4434      2.00000
    309      -0.4287      2.00000
    310      -0.4184      2.00000
    311      -0.4068      2.00000
    312      -0.4023      2.00000
    313      -0.3945      2.00000
    314      -0.3850      2.00000
    315      -0.3774      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2927      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2503      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1780      2.00000
    327      -0.1693      2.00000
    328      -0.1279      2.00000
    329      -0.1166      2.00000
    330      -0.1118      2.00000
    331      -0.1053      2.00000
    332      -0.1012      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0143      2.00000
    337      -0.0025      2.00000
    338       0.0097      2.00000
    339       0.0936      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1233      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2009      2.00000
    347       0.2170      2.00000
    348       0.2236      2.00000
    349       0.2506      2.00000
    350       0.2572      2.00000
    351       0.2667      2.00000
    352       0.2908      2.00000
    353       0.3018      2.00000
    354       0.3170      2.00000
    355       0.3690      2.00000
    356       0.3756      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4155      2.00000
    360       0.4300      2.00000
    361       0.4441      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6502      2.00000
    368       0.7260      2.00000
    369       0.7772      2.00000
    370       0.8165      2.00000
    371       0.8478      2.00000
    372       0.8793      2.00000
    373       0.8893      2.00000
    374       0.9117      2.00000
    375       0.9497      2.00000
    376       0.9785      2.00000
    377       0.9886      2.00000
    378       1.0081      2.00000
    379       1.0330      2.00000
    380       1.0707      2.00000
    381       1.0981      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1431      2.00000
    385       1.1585      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2235      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2688      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3276      2.00000
    396       1.3383      2.00000
    397       1.3801      2.00000
    398       1.3930      2.00000
    399       1.4227      2.00000
    400       1.4389      2.00000
    401       1.4455      2.00000
    402       1.4576      2.00000
    403       1.4641      2.00000
    404       1.4701      2.00000
    405       1.4800      2.00000
    406       1.4987      2.00000
    407       1.5045      2.00000
    408       1.5395      2.00000
    409       1.5531      2.00000
    410       1.5580      2.00000
    411       1.5775      2.00000
    412       1.5830      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6496      2.00000
    416       1.6513      2.00000
    417       1.6636      2.00000
    418       1.6886      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7510      2.00000
    422       1.7846      2.00000
    423       1.8068      2.00000
    424       1.8124      2.00000
    425       1.8342      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9156      2.00000
    429       1.9243      2.00000
    430       1.9911      2.00000
    431       1.9925      2.00000
    432       2.0124      2.00000
    433       6.8228      0.00000
    434       7.6219      0.00000
    435       7.7380      0.00000
    436       8.0492      0.00000
    437       8.1428      0.00000
    438       8.1877      0.00000
    439       8.2207      0.00000
    440       8.4048      0.00000
    441       8.4575      0.00000
    442       8.5034      0.00000
    443       8.5292      0.00000
    444       8.5562      0.00000
    445       8.5678      0.00000
    446       8.5738      0.00000
    447       8.6095      0.00000
    448       8.6667      0.00000
    449       8.6794      0.00000
    450       8.7107      0.00000
    451       8.7126      0.00000
    452       8.7477      0.00000
    453       8.7662      0.00000
    454       8.7747      0.00000
    455       8.8406      0.00000
    456       8.8444      0.00000
    457       8.8563      0.00000
    458       8.8649      0.00000
    459       8.9028      0.00000
    460       8.9319      0.00000
    461       8.9387      0.00000
    462       8.9531      0.00000
    463       8.9586      0.00000
    464       8.9797      0.00000
    465       8.9844      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0726      0.00000
    469       9.1147      0.00000
    470       9.1241      0.00000
    471       9.1422      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2354      0.00000
    477       9.2664      0.00000
    478       9.2755      0.00000
    479       9.2886      0.00000
    480       9.3075      0.00000
    481       9.3146      0.00000
    482       9.3202      0.00000
    483       9.3333      0.00000
    484       9.3490      0.00000
    485       9.3669      0.00000
    486       9.3870      0.00000
    487       9.4016      0.00000
    488       9.4267      0.00000
    489       9.4445      0.00000
    490       9.4533      0.00000
    491       9.4637      0.00000
    492       9.4780      0.00000
    493       9.4926      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5239      0.00000
    497       9.5358      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5914      0.00000
    501       9.6008      0.00000
    502       9.6254      0.00000
    503       9.6285      0.00000
    504       9.6506      0.00000
    505       9.6631      0.00000
    506       9.6781      0.00000
    507       9.6809      0.00000
    508       9.6950      0.00000
    509       9.7095      0.00000
    510       9.7279      0.00000
    511       9.7354      0.00000
    512       9.7487      0.00000
    513       9.7632      0.00000
    514       9.7815      0.00000
    515       9.8016      0.00000
    516       9.8082      0.00000
    517       9.8148      0.00000
    518       9.8378      0.00000
    519       9.8577      0.00000
    520       9.8622      0.00000
    521       9.8764      0.00000
    522       9.8890      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2197      2.00000
      4     -36.1667      2.00000
      5     -36.1535      2.00000
      6     -36.1401      2.00000
      7     -36.1020      2.00000
      8     -35.9536      2.00000
      9     -35.8967      2.00000
     10     -35.8816      2.00000
     11     -35.8572      2.00000
     12     -35.8178      2.00000
     13     -35.7720      2.00000
     14     -35.7565      2.00000
     15     -35.7471      2.00000
     16     -35.7309      2.00000
     17     -35.7271      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6835      2.00000
     21     -35.6586      2.00000
     22     -35.5379      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5169      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8252      2.00000
     32     -18.6932      2.00000
     33     -18.5557      2.00000
     34     -18.3721      2.00000
     35     -18.3661      2.00000
     36     -18.3259      2.00000
     37     -18.3162      2.00000
     38     -18.2518      2.00000
     39     -18.2408      2.00000
     40     -18.1951      2.00000
     41     -18.1112      2.00000
     42     -18.1039      2.00000
     43     -18.0468      2.00000
     44     -18.0329      2.00000
     45     -18.0093      2.00000
     46     -17.9928      2.00000
     47     -17.9801      2.00000
     48     -17.9107      2.00000
     49     -17.8518      2.00000
     50     -17.6753      2.00000
     51     -17.6455      2.00000
     52     -17.5401      2.00000
     53     -17.5263      2.00000
     54     -17.5075      2.00000
     55     -17.4784      2.00000
     56     -17.4534      2.00000
     57     -17.3910      2.00000
     58     -17.3743      2.00000
     59     -17.3390      2.00000
     60     -17.3295      2.00000
     61     -17.3170      2.00000
     62     -17.3063      2.00000
     63     -17.2877      2.00000
     64     -17.2331      2.00000
     65     -17.2154      2.00000
     66     -17.2069      2.00000
     67     -17.2018      2.00000
     68     -17.1873      2.00000
     69     -17.1789      2.00000
     70     -17.1654      2.00000
     71     -17.1556      2.00000
     72     -17.1455      2.00000
     73     -17.1221      2.00000
     74     -17.1117      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0633      2.00000
     78     -17.0410      2.00000
     79     -17.0372      2.00000
     80     -17.0224      2.00000
     81     -17.0176      2.00000
     82     -17.0094      2.00000
     83     -16.9963      2.00000
     84     -16.9899      2.00000
     85     -16.9805      2.00000
     86     -16.9655      2.00000
     87     -16.9621      2.00000
     88     -16.9555      2.00000
     89     -16.9438      2.00000
     90     -16.9278      2.00000
     91     -16.9192      2.00000
     92     -16.9142      2.00000
     93     -16.8981      2.00000
     94     -16.8933      2.00000
     95     -16.8828      2.00000
     96     -16.8605      2.00000
     97     -16.8543      2.00000
     98     -16.8472      2.00000
     99     -16.8409      2.00000
    100     -16.8228      2.00000
    101     -16.8187      2.00000
    102     -16.8076      2.00000
    103     -16.8066      2.00000
    104     -16.7916      2.00000
    105     -16.7827      2.00000
    106     -16.7726      2.00000
    107     -16.7596      2.00000
    108     -16.7573      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7292      2.00000
    112     -16.7118      2.00000
    113     -16.7063      2.00000
    114     -16.7024      2.00000
    115     -16.6907      2.00000
    116     -16.6893      2.00000
    117     -16.6726      2.00000
    118     -16.6688      2.00000
    119     -16.6483      2.00000
    120     -16.6323      2.00000
    121     -16.6247      2.00000
    122     -16.6195      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5716      2.00000
    127     -16.5667      2.00000
    128     -16.5533      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4804      2.00000
    133     -16.4654      2.00000
    134     -16.4345      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3946      2.00000
    138     -16.3626      2.00000
    139     -16.3348      2.00000
    140     -15.8663      2.00000
    141     -15.7667      2.00000
    142     -15.7497      2.00000
    143     -15.6699      2.00000
    144     -15.5797      2.00000
    145     -15.5510      2.00000
    146     -15.5237      2.00000
    147     -15.4956      2.00000
    148     -15.4566      2.00000
    149     -15.4052      2.00000
    150     -15.3883      2.00000
    151     -15.3767      2.00000
    152     -15.3670      2.00000
    153     -15.3588      2.00000
    154     -15.3410      2.00000
    155     -15.3009      2.00000
    156     -15.2884      2.00000
    157     -15.2770      2.00000
    158     -15.2448      2.00000
    159     -15.2144      2.00000
    160     -15.2067      2.00000
    161     -15.2009      2.00000
    162     -15.1955      2.00000
    163     -15.1892      2.00000
    164     -15.1797      2.00000
    165     -15.1725      2.00000
    166     -15.1666      2.00000
    167     -15.1489      2.00000
    168     -15.1383      2.00000
    169     -15.1081      2.00000
    170     -15.0942      2.00000
    171     -15.0767      2.00000
    172     -15.0681      2.00000
    173     -15.0487      2.00000
    174     -15.0398      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9950      2.00000
    178     -14.9854      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9346      2.00000
    182     -14.9214      2.00000
    183     -14.9105      2.00000
    184     -14.8946      2.00000
    185     -14.8813      2.00000
    186     -14.8670      2.00000
    187     -14.8556      2.00000
    188     -14.8455      2.00000
    189     -14.8257      2.00000
    190     -14.8204      2.00000
    191     -14.7906      2.00000
    192     -14.7665      2.00000
    193     -14.7539      2.00000
    194     -14.7356      2.00000
    195     -14.7221      2.00000
    196     -14.5559      2.00000
    197     -14.5297      2.00000
    198     -14.4525      2.00000
    199      -6.5131      2.00000
    200      -5.4249      2.00000
    201      -5.3367      2.00000
    202      -5.2472      2.00000
    203      -5.0852      2.00000
    204      -5.0776      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9518      2.00000
    208      -4.9304      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7447      2.00000
    213      -4.6976      2.00000
    214      -4.6771      2.00000
    215      -4.6642      2.00000
    216      -4.6013      2.00000
    217      -4.5333      2.00000
    218      -3.7209      2.00000
    219      -3.4756      2.00000
    220      -3.3787      2.00000
    221      -3.2579      2.00000
    222      -3.2066      2.00000
    223      -3.1524      2.00000
    224      -3.1338      2.00000
    225      -3.1082      2.00000
    226      -3.0919      2.00000
    227      -3.0595      2.00000
    228      -3.0141      2.00000
    229      -3.0015      2.00000
    230      -2.9587      2.00000
    231      -2.9580      2.00000
    232      -2.9463      2.00000
    233      -2.9352      2.00000
    234      -2.9011      2.00000
    235      -2.8542      2.00000
    236      -2.8344      2.00000
    237      -2.7934      2.00000
    238      -2.7721      2.00000
    239      -2.7684      2.00000
    240      -2.7375      2.00000
    241      -2.7281      2.00000
    242      -2.7205      2.00000
    243      -2.7048      2.00000
    244      -2.6969      2.00000
    245      -2.6902      2.00000
    246      -2.6692      2.00000
    247      -2.6450      2.00000
    248      -2.6329      2.00000
    249      -2.6212      2.00000
    250      -2.5905      2.00000
    251      -2.5828      2.00000
    252      -2.5791      2.00000
    253      -2.5651      2.00000
    254      -2.5313      2.00000
    255      -2.5111      2.00000
    256      -2.4879      2.00000
    257      -2.4800      2.00000
    258      -2.4429      2.00000
    259      -2.4159      2.00000
    260      -2.3915      2.00000
    261      -2.3871      2.00000
    262      -2.3726      2.00000
    263      -2.3425      2.00000
    264      -2.3330      2.00000
    265      -2.2914      2.00000
    266      -2.2822      2.00000
    267      -2.2520      2.00000
    268      -2.2169      2.00000
    269      -2.2003      2.00000
    270      -2.1877      2.00000
    271      -2.1747      2.00000
    272      -2.1474      2.00000
    273      -2.1197      2.00000
    274      -2.0804      2.00000
    275      -2.0222      2.00000
    276      -1.9389      2.00000
    277      -1.6218      2.00000
    278      -1.4943      2.00000
    279      -1.2231      2.00000
    280      -1.1472      2.00000
    281      -1.0901      2.00000
    282      -1.0393      2.00000
    283      -1.0053      2.00000
    284      -0.9906      2.00000
    285      -0.9598      2.00000
    286      -0.8688      2.00000
    287      -0.8514      2.00000
    288      -0.8395      2.00000
    289      -0.8086      2.00000
    290      -0.7831      2.00000
    291      -0.7706      2.00000
    292      -0.7425      2.00000
    293      -0.7333      2.00000
    294      -0.7198      2.00000
    295      -0.6921      2.00000
    296      -0.6826      2.00000
    297      -0.6750      2.00000
    298      -0.6385      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5860      2.00000
    302      -0.5582      2.00000
    303      -0.5512      2.00000
    304      -0.5455      2.00000
    305      -0.5312      2.00000
    306      -0.4900      2.00000
    307      -0.4631      2.00000
    308      -0.4589      2.00000
    309      -0.4456      2.00000
    310      -0.4260      2.00000
    311      -0.4049      2.00000
    312      -0.3797      2.00000
    313      -0.3686      2.00000
    314      -0.3641      2.00000
    315      -0.3449      2.00000
    316      -0.3342      2.00000
    317      -0.3062      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2827      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2308      2.00000
    324      -0.2242      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1806      2.00000
    328      -0.1650      2.00000
    329      -0.1571      2.00000
    330      -0.1339      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0854      2.00000
    334      -0.0744      2.00000
    335      -0.0521      2.00000
    336      -0.0246      2.00000
    337       0.0014      2.00000
    338       0.0101      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0618      2.00000
    342       0.0764      2.00000
    343       0.0858      2.00000
    344       0.1215      2.00000
    345       0.1514      2.00000
    346       0.1754      2.00000
    347       0.2049      2.00000
    348       0.2139      2.00000
    349       0.2278      2.00000
    350       0.2343      2.00000
    351       0.2588      2.00000
    352       0.2793      2.00000
    353       0.3040      2.00000
    354       0.3310      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4110      2.00000
    358       0.4224      2.00000
    359       0.4616      2.00000
    360       0.4754      2.00000
    361       0.4896      2.00000
    362       0.5317      2.00000
    363       0.5475      2.00000
    364       0.5585      2.00000
    365       0.6527      2.00000
    366       0.6722      2.00000
    367       0.6821      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7525      2.00000
    371       0.8305      2.00000
    372       0.8584      2.00000
    373       0.9074      2.00000
    374       0.9213      2.00000
    375       0.9740      2.00000
    376       1.0081      2.00000
    377       1.0135      2.00000
    378       1.0466      2.00000
    379       1.0544      2.00000
    380       1.0906      2.00000
    381       1.1055      2.00000
    382       1.1156      2.00000
    383       1.1587      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.2000      2.00000
    387       1.2204      2.00000
    388       1.2373      2.00000
    389       1.2526      2.00000
    390       1.2654      2.00000
    391       1.2730      2.00000
    392       1.2868      2.00000
    393       1.2896      2.00000
    394       1.3202      2.00000
    395       1.3375      2.00000
    396       1.3474      2.00000
    397       1.3681      2.00000
    398       1.3764      2.00000
    399       1.3993      2.00000
    400       1.4019      2.00000
    401       1.4154      2.00000
    402       1.4329      2.00000
    403       1.4438      2.00000
    404       1.4714      2.00000
    405       1.4722      2.00000
    406       1.4827      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5140      2.00000
    410       1.5445      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6003      2.00000
    414       1.6128      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6522      2.00000
    419       1.6952      2.00000
    420       1.6987      2.00000
    421       1.7153      2.00000
    422       1.7462      2.00000
    423       1.7667      2.00000
    424       1.7867      2.00000
    425       1.8006      2.00000
    426       1.8229      2.00000
    427       1.8316      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9682      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2481      0.00000
    434       7.9437      0.00000
    435       8.0072      0.00000
    436       8.0741      0.00000
    437       8.0808      0.00000
    438       8.1598      0.00000
    439       8.2339      0.00000
    440       8.3523      0.00000
    441       8.4044      0.00000
    442       8.4401      0.00000
    443       8.4729      0.00000
    444       8.5153      0.00000
    445       8.5720      0.00000
    446       8.5957      0.00000
    447       8.6136      0.00000
    448       8.6283      0.00000
    449       8.6625      0.00000
    450       8.6709      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7689      0.00000
    454       8.7996      0.00000
    455       8.8185      0.00000
    456       8.8277      0.00000
    457       8.8636      0.00000
    458       8.8867      0.00000
    459       8.9080      0.00000
    460       8.9117      0.00000
    461       8.9507      0.00000
    462       8.9832      0.00000
    463       8.9978      0.00000
    464       9.0045      0.00000
    465       9.0308      0.00000
    466       9.0443      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1080      0.00000
    470       9.1237      0.00000
    471       9.1478      0.00000
    472       9.1635      0.00000
    473       9.1792      0.00000
    474       9.2038      0.00000
    475       9.2172      0.00000
    476       9.2292      0.00000
    477       9.2360      0.00000
    478       9.2573      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3305      0.00000
    484       9.3389      0.00000
    485       9.3643      0.00000
    486       9.3741      0.00000
    487       9.3968      0.00000
    488       9.4034      0.00000
    489       9.4138      0.00000
    490       9.4198      0.00000
    491       9.4377      0.00000
    492       9.4424      0.00000
    493       9.4640      0.00000
    494       9.4766      0.00000
    495       9.4995      0.00000
    496       9.5113      0.00000
    497       9.5280      0.00000
    498       9.5373      0.00000
    499       9.5515      0.00000
    500       9.5681      0.00000
    501       9.5759      0.00000
    502       9.6006      0.00000
    503       9.6070      0.00000
    504       9.6158      0.00000
    505       9.6239      0.00000
    506       9.6373      0.00000
    507       9.6432      0.00000
    508       9.6602      0.00000
    509       9.6774      0.00000
    510       9.6862      0.00000
    511       9.7046      0.00000
    512       9.7112      0.00000
    513       9.7123      0.00000
    514       9.7342      0.00000
    515       9.7675      0.00000
    516       9.7841      0.00000
    517       9.8065      0.00000
    518       9.8197      0.00000
    519       9.8406      0.00000
    520       9.8519      0.00000
    521       9.8551      0.00000
    522       9.8818      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2197      2.00000
      4     -36.1667      2.00000
      5     -36.1535      2.00000
      6     -36.1401      2.00000
      7     -36.1020      2.00000
      8     -35.9536      2.00000
      9     -35.8967      2.00000
     10     -35.8816      2.00000
     11     -35.8572      2.00000
     12     -35.8178      2.00000
     13     -35.7720      2.00000
     14     -35.7565      2.00000
     15     -35.7471      2.00000
     16     -35.7309      2.00000
     17     -35.7271      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6835      2.00000
     21     -35.6586      2.00000
     22     -35.5379      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5169      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8323      2.00000
     32     -18.6501      2.00000
     33     -18.5983      2.00000
     34     -18.3744      2.00000
     35     -18.3613      2.00000
     36     -18.3268      2.00000
     37     -18.3083      2.00000
     38     -18.2620      2.00000
     39     -18.2259      2.00000
     40     -18.2076      2.00000
     41     -18.1160      2.00000
     42     -18.1029      2.00000
     43     -18.0396      2.00000
     44     -18.0282      2.00000
     45     -18.0160      2.00000
     46     -17.9927      2.00000
     47     -17.9834      2.00000
     48     -17.9154      2.00000
     49     -17.8494      2.00000
     50     -17.6552      2.00000
     51     -17.6285      2.00000
     52     -17.5731      2.00000
     53     -17.5254      2.00000
     54     -17.4876      2.00000
     55     -17.4678      2.00000
     56     -17.4350      2.00000
     57     -17.4220      2.00000
     58     -17.3937      2.00000
     59     -17.3581      2.00000
     60     -17.3323      2.00000
     61     -17.3150      2.00000
     62     -17.2999      2.00000
     63     -17.2685      2.00000
     64     -17.2223      2.00000
     65     -17.2203      2.00000
     66     -17.2129      2.00000
     67     -17.2091      2.00000
     68     -17.1934      2.00000
     69     -17.1835      2.00000
     70     -17.1695      2.00000
     71     -17.1638      2.00000
     72     -17.1320      2.00000
     73     -17.1201      2.00000
     74     -17.1020      2.00000
     75     -17.0788      2.00000
     76     -17.0690      2.00000
     77     -17.0559      2.00000
     78     -17.0443      2.00000
     79     -17.0351      2.00000
     80     -17.0260      2.00000
     81     -17.0132      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9865      2.00000
     85     -16.9746      2.00000
     86     -16.9687      2.00000
     87     -16.9648      2.00000
     88     -16.9600      2.00000
     89     -16.9519      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9115      2.00000
     93     -16.8929      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8544      2.00000
     98     -16.8437      2.00000
     99     -16.8420      2.00000
    100     -16.8254      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7909      2.00000
    104     -16.7890      2.00000
    105     -16.7849      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7546      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6792      2.00000
    118     -16.6601      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6259      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5926      2.00000
    125     -16.5764      2.00000
    126     -16.5680      2.00000
    127     -16.5641      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5369      2.00000
    131     -16.5272      2.00000
    132     -16.4889      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4292      2.00000
    136     -16.3988      2.00000
    137     -16.3953      2.00000
    138     -16.3616      2.00000
    139     -16.3344      2.00000
    140     -15.8615      2.00000
    141     -15.7609      2.00000
    142     -15.7295      2.00000
    143     -15.6880      2.00000
    144     -15.5954      2.00000
    145     -15.5609      2.00000
    146     -15.5350      2.00000
    147     -15.4963      2.00000
    148     -15.4377      2.00000
    149     -15.4076      2.00000
    150     -15.3926      2.00000
    151     -15.3824      2.00000
    152     -15.3760      2.00000
    153     -15.3470      2.00000
    154     -15.3278      2.00000
    155     -15.3161      2.00000
    156     -15.2865      2.00000
    157     -15.2666      2.00000
    158     -15.2391      2.00000
    159     -15.2211      2.00000
    160     -15.2136      2.00000
    161     -15.1977      2.00000
    162     -15.1950      2.00000
    163     -15.1835      2.00000
    164     -15.1777      2.00000
    165     -15.1733      2.00000
    166     -15.1613      2.00000
    167     -15.1580      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0960      2.00000
    171     -15.0762      2.00000
    172     -15.0673      2.00000
    173     -15.0473      2.00000
    174     -15.0398      2.00000
    175     -15.0260      2.00000
    176     -15.0036      2.00000
    177     -14.9978      2.00000
    178     -14.9893      2.00000
    179     -14.9744      2.00000
    180     -14.9583      2.00000
    181     -14.9337      2.00000
    182     -14.9227      2.00000
    183     -14.9102      2.00000
    184     -14.8923      2.00000
    185     -14.8876      2.00000
    186     -14.8660      2.00000
    187     -14.8546      2.00000
    188     -14.8398      2.00000
    189     -14.8291      2.00000
    190     -14.8206      2.00000
    191     -14.7892      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7352      2.00000
    195     -14.7231      2.00000
    196     -14.5562      2.00000
    197     -14.5294      2.00000
    198     -14.4525      2.00000
    199      -6.5110      2.00000
    200      -5.4230      2.00000
    201      -5.3090      2.00000
    202      -5.2917      2.00000
    203      -5.0865      2.00000
    204      -5.0737      2.00000
    205      -4.9863      2.00000
    206      -4.9622      2.00000
    207      -4.9569      2.00000
    208      -4.9353      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7026      2.00000
    214      -4.6737      2.00000
    215      -4.6636      2.00000
    216      -4.6018      2.00000
    217      -4.5340      2.00000
    218      -3.6662      2.00000
    219      -3.4849      2.00000
    220      -3.4004      2.00000
    221      -3.2740      2.00000
    222      -3.2480      2.00000
    223      -3.1941      2.00000
    224      -3.1388      2.00000
    225      -3.0890      2.00000
    226      -3.0675      2.00000
    227      -3.0470      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9727      2.00000
    231      -2.9641      2.00000
    232      -2.9565      2.00000
    233      -2.9179      2.00000
    234      -2.9074      2.00000
    235      -2.8599      2.00000
    236      -2.8252      2.00000
    237      -2.7994      2.00000
    238      -2.7907      2.00000
    239      -2.7663      2.00000
    240      -2.7354      2.00000
    241      -2.7273      2.00000
    242      -2.7203      2.00000
    243      -2.7104      2.00000
    244      -2.6989      2.00000
    245      -2.6899      2.00000
    246      -2.6843      2.00000
    247      -2.6487      2.00000
    248      -2.6228      2.00000
    249      -2.6168      2.00000
    250      -2.5873      2.00000
    251      -2.5743      2.00000
    252      -2.5668      2.00000
    253      -2.5528      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4924      2.00000
    257      -2.4747      2.00000
    258      -2.4437      2.00000
    259      -2.4170      2.00000
    260      -2.3873      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3416      2.00000
    264      -2.3274      2.00000
    265      -2.3068      2.00000
    266      -2.2813      2.00000
    267      -2.2496      2.00000
    268      -2.2169      2.00000
    269      -2.1974      2.00000
    270      -2.1834      2.00000
    271      -2.1749      2.00000
    272      -2.1430      2.00000
    273      -2.1216      2.00000
    274      -2.0831      2.00000
    275      -2.0193      2.00000
    276      -1.9405      2.00000
    277      -1.6218      2.00000
    278      -1.4518      2.00000
    279      -1.2246      2.00000
    280      -1.1654      2.00000
    281      -1.0979      2.00000
    282      -1.0683      2.00000
    283      -0.9973      2.00000
    284      -0.9887      2.00000
    285      -0.9580      2.00000
    286      -0.8745      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7681      2.00000
    292      -0.7443      2.00000
    293      -0.7382      2.00000
    294      -0.7249      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6428      2.00000
    299      -0.6315      2.00000
    300      -0.6211      2.00000
    301      -0.5988      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5370      2.00000
    306      -0.4923      2.00000
    307      -0.4773      2.00000
    308      -0.4512      2.00000
    309      -0.4488      2.00000
    310      -0.4217      2.00000
    311      -0.3904      2.00000
    312      -0.3859      2.00000
    313      -0.3802      2.00000
    314      -0.3624      2.00000
    315      -0.3389      2.00000
    316      -0.3225      2.00000
    317      -0.3067      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2780      2.00000
    321      -0.2678      2.00000
    322      -0.2418      2.00000
    323      -0.2352      2.00000
    324      -0.2253      2.00000
    325      -0.2127      2.00000
    326      -0.2045      2.00000
    327      -0.1801      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1172      2.00000
    332      -0.1146      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0155      2.00000
    337      -0.0057      2.00000
    338       0.0141      2.00000
    339       0.0207      2.00000
    340       0.0499      2.00000
    341       0.0647      2.00000
    342       0.0730      2.00000
    343       0.0777      2.00000
    344       0.1373      2.00000
    345       0.1548      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2078      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3060      2.00000
    354       0.3354      2.00000
    355       0.3415      2.00000
    356       0.3848      2.00000
    357       0.4054      2.00000
    358       0.4308      2.00000
    359       0.4496      2.00000
    360       0.4806      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5512      2.00000
    364       0.5606      2.00000
    365       0.6520      2.00000
    366       0.6812      2.00000
    367       0.6981      2.00000
    368       0.7097      2.00000
    369       0.7252      2.00000
    370       0.7510      2.00000
    371       0.8320      2.00000
    372       0.8603      2.00000
    373       0.9081      2.00000
    374       0.9500      2.00000
    375       0.9539      2.00000
    376       1.0012      2.00000
    377       1.0066      2.00000
    378       1.0403      2.00000
    379       1.0578      2.00000
    380       1.0910      2.00000
    381       1.1037      2.00000
    382       1.1285      2.00000
    383       1.1427      2.00000
    384       1.1507      2.00000
    385       1.1784      2.00000
    386       1.2149      2.00000
    387       1.2196      2.00000
    388       1.2437      2.00000
    389       1.2474      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3035      2.00000
    394       1.3266      2.00000
    395       1.3344      2.00000
    396       1.3467      2.00000
    397       1.3741      2.00000
    398       1.3793      2.00000
    399       1.3873      2.00000
    400       1.4128      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4542      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4948      2.00000
    408       1.5079      2.00000
    409       1.5207      2.00000
    410       1.5350      2.00000
    411       1.5560      2.00000
    412       1.5806      2.00000
    413       1.5916      2.00000
    414       1.6093      2.00000
    415       1.6219      2.00000
    416       1.6272      2.00000
    417       1.6465      2.00000
    418       1.6648      2.00000
    419       1.6872      2.00000
    420       1.7055      2.00000
    421       1.7220      2.00000
    422       1.7475      2.00000
    423       1.7622      2.00000
    424       1.7878      2.00000
    425       1.8040      2.00000
    426       1.8224      2.00000
    427       1.8328      2.00000
    428       1.8772      2.00000
    429       1.9333      2.00000
    430       1.9686      2.00000
    431       1.9902      2.00000
    432       2.0455      2.00000
    433       7.2554      0.00000
    434       7.8714      0.00000
    435       8.0152      0.00000
    436       8.0963      0.00000
    437       8.1032      0.00000
    438       8.1420      0.00000
    439       8.2889      0.00000
    440       8.3782      0.00000
    441       8.3864      0.00000
    442       8.4404      0.00000
    443       8.4653      0.00000
    444       8.5054      0.00000
    445       8.5343      0.00000
    446       8.5802      0.00000
    447       8.6313      0.00000
    448       8.6460      0.00000
    449       8.6791      0.00000
    450       8.7105      0.00000
    451       8.7436      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7794      0.00000
    455       8.8205      0.00000
    456       8.8412      0.00000
    457       8.8725      0.00000
    458       8.8907      0.00000
    459       8.9155      0.00000
    460       8.9221      0.00000
    461       8.9393      0.00000
    462       8.9469      0.00000
    463       8.9897      0.00000
    464       9.0088      0.00000
    465       9.0363      0.00000
    466       9.0370      0.00000
    467       9.0613      0.00000
    468       9.0833      0.00000
    469       9.1058      0.00000
    470       9.1244      0.00000
    471       9.1387      0.00000
    472       9.1456      0.00000
    473       9.1655      0.00000
    474       9.1805      0.00000
    475       9.1956      0.00000
    476       9.2184      0.00000
    477       9.2285      0.00000
    478       9.2503      0.00000
    479       9.2733      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3062      0.00000
    483       9.3275      0.00000
    484       9.3425      0.00000
    485       9.3602      0.00000
    486       9.3646      0.00000
    487       9.3810      0.00000
    488       9.3837      0.00000
    489       9.4040      0.00000
    490       9.4218      0.00000
    491       9.4385      0.00000
    492       9.4462      0.00000
    493       9.4637      0.00000
    494       9.4952      0.00000
    495       9.5052      0.00000
    496       9.5206      0.00000
    497       9.5279      0.00000
    498       9.5547      0.00000
    499       9.5557      0.00000
    500       9.5617      0.00000
    501       9.5766      0.00000
    502       9.5910      0.00000
    503       9.5968      0.00000
    504       9.6130      0.00000
    505       9.6268      0.00000
    506       9.6337      0.00000
    507       9.6399      0.00000
    508       9.6521      0.00000
    509       9.6709      0.00000
    510       9.6926      0.00000
    511       9.6949      0.00000
    512       9.7171      0.00000
    513       9.7236      0.00000
    514       9.7419      0.00000
    515       9.7574      0.00000
    516       9.7729      0.00000
    517       9.8143      0.00000
    518       9.8262      0.00000
    519       9.8447      0.00000
    520       9.8591      0.00000
    521       9.8604      0.00000
    522       9.8846      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2892      2.00000
      3     -36.2197      2.00000
      4     -36.1667      2.00000
      5     -36.1535      2.00000
      6     -36.1400      2.00000
      7     -36.1020      2.00000
      8     -35.9536      2.00000
      9     -35.8967      2.00000
     10     -35.8816      2.00000
     11     -35.8572      2.00000
     12     -35.8178      2.00000
     13     -35.7720      2.00000
     14     -35.7565      2.00000
     15     -35.7471      2.00000
     16     -35.7309      2.00000
     17     -35.7271      2.00000
     18     -35.7175      2.00000
     19     -35.6926      2.00000
     20     -35.6835      2.00000
     21     -35.6586      2.00000
     22     -35.5379      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5169      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4328      2.00000
     29     -35.4302      2.00000
     30     -35.4225      2.00000
     31     -18.8093      2.00000
     32     -18.6550      2.00000
     33     -18.6135      2.00000
     34     -18.3793      2.00000
     35     -18.3700      2.00000
     36     -18.3342      2.00000
     37     -18.2940      2.00000
     38     -18.2693      2.00000
     39     -18.2380      2.00000
     40     -18.2054      2.00000
     41     -18.1133      2.00000
     42     -18.1005      2.00000
     43     -18.0398      2.00000
     44     -18.0371      2.00000
     45     -18.0174      2.00000
     46     -17.9970      2.00000
     47     -17.9775      2.00000
     48     -17.9081      2.00000
     49     -17.8509      2.00000
     50     -17.6718      2.00000
     51     -17.5784      2.00000
     52     -17.5540      2.00000
     53     -17.5281      2.00000
     54     -17.5201      2.00000
     55     -17.4827      2.00000
     56     -17.4123      2.00000
     57     -17.3968      2.00000
     58     -17.3757      2.00000
     59     -17.3512      2.00000
     60     -17.3345      2.00000
     61     -17.3185      2.00000
     62     -17.3140      2.00000
     63     -17.2882      2.00000
     64     -17.2380      2.00000
     65     -17.2145      2.00000
     66     -17.2134      2.00000
     67     -17.2066      2.00000
     68     -17.1910      2.00000
     69     -17.1754      2.00000
     70     -17.1745      2.00000
     71     -17.1614      2.00000
     72     -17.1376      2.00000
     73     -17.1262      2.00000
     74     -17.1118      2.00000
     75     -17.0855      2.00000
     76     -17.0734      2.00000
     77     -17.0635      2.00000
     78     -17.0414      2.00000
     79     -17.0350      2.00000
     80     -17.0213      2.00000
     81     -17.0141      2.00000
     82     -17.0091      2.00000
     83     -16.9979      2.00000
     84     -16.9825      2.00000
     85     -16.9714      2.00000
     86     -16.9650      2.00000
     87     -16.9541      2.00000
     88     -16.9535      2.00000
     89     -16.9467      2.00000
     90     -16.9292      2.00000
     91     -16.9237      2.00000
     92     -16.9156      2.00000
     93     -16.9022      2.00000
     94     -16.8946      2.00000
     95     -16.8844      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8350      2.00000
    100     -16.8281      2.00000
    101     -16.8213      2.00000
    102     -16.8037      2.00000
    103     -16.7922      2.00000
    104     -16.7859      2.00000
    105     -16.7787      2.00000
    106     -16.7749      2.00000
    107     -16.7682      2.00000
    108     -16.7633      2.00000
    109     -16.7419      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7176      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6974      2.00000
    116     -16.6787      2.00000
    117     -16.6757      2.00000
    118     -16.6699      2.00000
    119     -16.6488      2.00000
    120     -16.6394      2.00000
    121     -16.6227      2.00000
    122     -16.6145      2.00000
    123     -16.5957      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5693      2.00000
    127     -16.5643      2.00000
    128     -16.5498      2.00000
    129     -16.5433      2.00000
    130     -16.5395      2.00000
    131     -16.5307      2.00000
    132     -16.4827      2.00000
    133     -16.4662      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3988      2.00000
    137     -16.3980      2.00000
    138     -16.3629      2.00000
    139     -16.3337      2.00000
    140     -15.8828      2.00000
    141     -15.7441      2.00000
    142     -15.7258      2.00000
    143     -15.6802      2.00000
    144     -15.5913      2.00000
    145     -15.5617      2.00000
    146     -15.5458      2.00000
    147     -15.4761      2.00000
    148     -15.4552      2.00000
    149     -15.4095      2.00000
    150     -15.4087      2.00000
    151     -15.3686      2.00000
    152     -15.3576      2.00000
    153     -15.3430      2.00000
    154     -15.3338      2.00000
    155     -15.3224      2.00000
    156     -15.2897      2.00000
    157     -15.2737      2.00000
    158     -15.2404      2.00000
    159     -15.2180      2.00000
    160     -15.2069      2.00000
    161     -15.2021      2.00000
    162     -15.1954      2.00000
    163     -15.1898      2.00000
    164     -15.1744      2.00000
    165     -15.1702      2.00000
    166     -15.1663      2.00000
    167     -15.1609      2.00000
    168     -15.1311      2.00000
    169     -15.1097      2.00000
    170     -15.0927      2.00000
    171     -15.0817      2.00000
    172     -15.0685      2.00000
    173     -15.0468      2.00000
    174     -15.0420      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9962      2.00000
    178     -14.9826      2.00000
    179     -14.9771      2.00000
    180     -14.9579      2.00000
    181     -14.9340      2.00000
    182     -14.9208      2.00000
    183     -14.9134      2.00000
    184     -14.8894      2.00000
    185     -14.8865      2.00000
    186     -14.8639      2.00000
    187     -14.8564      2.00000
    188     -14.8456      2.00000
    189     -14.8257      2.00000
    190     -14.8197      2.00000
    191     -14.7905      2.00000
    192     -14.7665      2.00000
    193     -14.7550      2.00000
    194     -14.7357      2.00000
    195     -14.7240      2.00000
    196     -14.5555      2.00000
    197     -14.5288      2.00000
    198     -14.4530      2.00000
    199      -6.5059      2.00000
    200      -5.4325      2.00000
    201      -5.3413      2.00000
    202      -5.2443      2.00000
    203      -5.0813      2.00000
    204      -5.0780      2.00000
    205      -4.9861      2.00000
    206      -4.9708      2.00000
    207      -4.9646      2.00000
    208      -4.9330      2.00000
    209      -4.8773      2.00000
    210      -4.7978      2.00000
    211      -4.7913      2.00000
    212      -4.7478      2.00000
    213      -4.7070      2.00000
    214      -4.6738      2.00000
    215      -4.6595      2.00000
    216      -4.5991      2.00000
    217      -4.5349      2.00000
    218      -3.6669      2.00000
    219      -3.4418      2.00000
    220      -3.3964      2.00000
    221      -3.2770      2.00000
    222      -3.2399      2.00000
    223      -3.1621      2.00000
    224      -3.1058      2.00000
    225      -3.1002      2.00000
    226      -3.0810      2.00000
    227      -3.0777      2.00000
    228      -3.0130      2.00000
    229      -2.9963      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9272      2.00000
    233      -2.9177      2.00000
    234      -2.9018      2.00000
    235      -2.8661      2.00000
    236      -2.8281      2.00000
    237      -2.8143      2.00000
    238      -2.7823      2.00000
    239      -2.7604      2.00000
    240      -2.7478      2.00000
    241      -2.7460      2.00000
    242      -2.7259      2.00000
    243      -2.7151      2.00000
    244      -2.7042      2.00000
    245      -2.6958      2.00000
    246      -2.6678      2.00000
    247      -2.6600      2.00000
    248      -2.6310      2.00000
    249      -2.6143      2.00000
    250      -2.5918      2.00000
    251      -2.5784      2.00000
    252      -2.5638      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4898      2.00000
    257      -2.4758      2.00000
    258      -2.4406      2.00000
    259      -2.4141      2.00000
    260      -2.3972      2.00000
    261      -2.3855      2.00000
    262      -2.3738      2.00000
    263      -2.3400      2.00000
    264      -2.3343      2.00000
    265      -2.2973      2.00000
    266      -2.2812      2.00000
    267      -2.2522      2.00000
    268      -2.2209      2.00000
    269      -2.2018      2.00000
    270      -2.1847      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1191      2.00000
    274      -2.0782      2.00000
    275      -2.0166      2.00000
    276      -1.9393      2.00000
    277      -1.6228      2.00000
    278      -1.5202      2.00000
    279      -1.2277      2.00000
    280      -1.1338      2.00000
    281      -1.0894      2.00000
    282      -1.0426      2.00000
    283      -0.9771      2.00000
    284      -0.9694      2.00000
    285      -0.9536      2.00000
    286      -0.9079      2.00000
    287      -0.8691      2.00000
    288      -0.8210      2.00000
    289      -0.8050      2.00000
    290      -0.7868      2.00000
    291      -0.7673      2.00000
    292      -0.7619      2.00000
    293      -0.7215      2.00000
    294      -0.7158      2.00000
    295      -0.6949      2.00000
    296      -0.6835      2.00000
    297      -0.6751      2.00000
    298      -0.6498      2.00000
    299      -0.6288      2.00000
    300      -0.6229      2.00000
    301      -0.6090      2.00000
    302      -0.5574      2.00000
    303      -0.5486      2.00000
    304      -0.5363      2.00000
    305      -0.5200      2.00000
    306      -0.4909      2.00000
    307      -0.4694      2.00000
    308      -0.4572      2.00000
    309      -0.4453      2.00000
    310      -0.4242      2.00000
    311      -0.3812      2.00000
    312      -0.3798      2.00000
    313      -0.3750      2.00000
    314      -0.3577      2.00000
    315      -0.3475      2.00000
    316      -0.3203      2.00000
    317      -0.3100      2.00000
    318      -0.2966      2.00000
    319      -0.2887      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2492      2.00000
    323      -0.2381      2.00000
    324      -0.2245      2.00000
    325      -0.2139      2.00000
    326      -0.2080      2.00000
    327      -0.1796      2.00000
    328      -0.1667      2.00000
    329      -0.1397      2.00000
    330      -0.1297      2.00000
    331      -0.1236      2.00000
    332      -0.1129      2.00000
    333      -0.0878      2.00000
    334      -0.0643      2.00000
    335      -0.0591      2.00000
    336      -0.0131      2.00000
    337       0.0061      2.00000
    338       0.0108      2.00000
    339       0.0271      2.00000
    340       0.0476      2.00000
    341       0.0756      2.00000
    342       0.0818      2.00000
    343       0.0870      2.00000
    344       0.1211      2.00000
    345       0.1591      2.00000
    346       0.1679      2.00000
    347       0.1992      2.00000
    348       0.2142      2.00000
    349       0.2221      2.00000
    350       0.2428      2.00000
    351       0.2526      2.00000
    352       0.2793      2.00000
    353       0.3026      2.00000
    354       0.3361      2.00000
    355       0.3483      2.00000
    356       0.3844      2.00000
    357       0.4065      2.00000
    358       0.4243      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6508      2.00000
    366       0.6548      2.00000
    367       0.6801      2.00000
    368       0.7069      2.00000
    369       0.7232      2.00000
    370       0.8070      2.00000
    371       0.8273      2.00000
    372       0.8678      2.00000
    373       0.9087      2.00000
    374       0.9187      2.00000
    375       0.9555      2.00000
    376       0.9968      2.00000
    377       1.0220      2.00000
    378       1.0468      2.00000
    379       1.0507      2.00000
    380       1.0758      2.00000
    381       1.0878      2.00000
    382       1.1045      2.00000
    383       1.1460      2.00000
    384       1.1727      2.00000
    385       1.1962      2.00000
    386       1.2091      2.00000
    387       1.2252      2.00000
    388       1.2421      2.00000
    389       1.2487      2.00000
    390       1.2572      2.00000
    391       1.2730      2.00000
    392       1.2825      2.00000
    393       1.2934      2.00000
    394       1.3269      2.00000
    395       1.3403      2.00000
    396       1.3479      2.00000
    397       1.3738      2.00000
    398       1.3934      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4174      2.00000
    402       1.4313      2.00000
    403       1.4332      2.00000
    404       1.4648      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5095      2.00000
    408       1.5146      2.00000
    409       1.5227      2.00000
    410       1.5334      2.00000
    411       1.5567      2.00000
    412       1.5745      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6161      2.00000
    416       1.6250      2.00000
    417       1.6462      2.00000
    418       1.6657      2.00000
    419       1.6925      2.00000
    420       1.7005      2.00000
    421       1.7142      2.00000
    422       1.7373      2.00000
    423       1.7667      2.00000
    424       1.7812      2.00000
    425       1.8055      2.00000
    426       1.8217      2.00000
    427       1.8391      2.00000
    428       1.8723      2.00000
    429       1.9342      2.00000
    430       1.9685      2.00000
    431       1.9918      2.00000
    432       2.0458      2.00000
    433       7.2105      0.00000
    434       7.9337      0.00000
    435       7.9908      0.00000
    436       8.0608      0.00000
    437       8.1164      0.00000
    438       8.1382      0.00000
    439       8.2738      0.00000
    440       8.3361      0.00000
    441       8.4030      0.00000
    442       8.4706      0.00000
    443       8.4897      0.00000
    444       8.5119      0.00000
    445       8.5642      0.00000
    446       8.6006      0.00000
    447       8.6094      0.00000
    448       8.6369      0.00000
    449       8.6660      0.00000
    450       8.6947      0.00000
    451       8.7138      0.00000
    452       8.7407      0.00000
    453       8.7697      0.00000
    454       8.7991      0.00000
    455       8.8267      0.00000
    456       8.8436      0.00000
    457       8.8553      0.00000
    458       8.8786      0.00000
    459       8.8989      0.00000
    460       8.9439      0.00000
    461       8.9581      0.00000
    462       8.9749      0.00000
    463       8.9953      0.00000
    464       9.0166      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0553      0.00000
    468       9.0965      0.00000
    469       9.1129      0.00000
    470       9.1418      0.00000
    471       9.1502      0.00000
    472       9.1636      0.00000
    473       9.1877      0.00000
    474       9.1982      0.00000
    475       9.2146      0.00000
    476       9.2247      0.00000
    477       9.2353      0.00000
    478       9.2408      0.00000
    479       9.2555      0.00000
    480       9.2644      0.00000
    481       9.2968      0.00000
    482       9.3082      0.00000
    483       9.3348      0.00000
    484       9.3444      0.00000
    485       9.3582      0.00000
    486       9.3677      0.00000
    487       9.3736      0.00000
    488       9.3888      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4319      0.00000
    492       9.4349      0.00000
    493       9.4655      0.00000
    494       9.4769      0.00000
    495       9.4938      0.00000
    496       9.5217      0.00000
    497       9.5391      0.00000
    498       9.5495      0.00000
    499       9.5684      0.00000
    500       9.5746      0.00000
    501       9.5861      0.00000
    502       9.5983      0.00000
    503       9.6020      0.00000
    504       9.6151      0.00000
    505       9.6273      0.00000
    506       9.6482      0.00000
    507       9.6565      0.00000
    508       9.6637      0.00000
    509       9.6857      0.00000
    510       9.7006      0.00000
    511       9.7065      0.00000
    512       9.7165      0.00000
    513       9.7228      0.00000
    514       9.7407      0.00000
    515       9.7624      0.00000
    516       9.7802      0.00000
    517       9.7982      0.00000
    518       9.8086      0.00000
    519       9.8259      0.00000
    520       9.8530      0.00000
    521       9.8610      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.155  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.155  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.28188-16756.40109-15822.34370     4.80886     1.26190   -50.84708
  Hartree  5566.05973  5664.18424  6099.14745     4.09468     3.91700   -25.25811
  E(xc)   -4054.10102 -4053.40946 -4049.04173     0.13972    -0.23896    -0.10205
  Local   -1895.36486 -2172.96162 -3467.37012    -5.31170   -10.59491    71.07688
  n-local -2183.69656 -2182.95958 -2200.12681     0.16428     1.03983    -0.85729
  augment  1164.24976  1163.48423  1164.41827    -0.28001     0.17570     0.46978
  Kinetic 15141.77718 15124.43878 15062.55153    -6.08434     3.14848     5.36046
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45418   -49.72103   -48.86164    -2.46850    -1.29097    -0.15741
  in kB     -47.38203   -48.62085   -47.78048    -2.41388    -1.26240    -0.15393
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.456E-03 -.351E-03 -.511E-04
   0.974E+02 0.561E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.826E+01 0.266E+02   0.729E-03 0.681E-03 -.365E-03
   0.107E+03 0.793E+01 0.913E+02   -.125E+03 0.230E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.848E-03 0.257E-03 -.304E-03
   -.889E+02 0.412E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.142E-03 -.153E-03 -.776E-04
   -.113E+03 0.364E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.887E+01 -.272E+02   0.476E-03 0.212E-03 0.246E-03
   -.902E+02 -.974E+00 -.994E+02   0.107E+03 -.961E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.404E-04 -.302E-03 -.166E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.928E+00 0.199E+02 0.265E+02   -.417E-04 -.334E-03 -.201E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.328E+01 0.205E+02 0.272E+02   -.783E-03 0.152E-03 -.554E-03
   -.649E+02 0.898E+02 0.846E+02   0.656E+02 -.110E+03 -.110E+03   -.616E+00 0.201E+02 0.250E+02   0.765E-03 -.145E-03 0.160E-03
   0.401E+02 -.742E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.104E+01 -.196E+02 -.267E+02   -.416E-03 -.434E-05 -.287E-03
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.329E+01 -.207E+02 -.275E+02   -.540E-03 -.888E-04 0.180E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.389E+00 -.197E+02 -.275E+02   -.342E-03 -.513E-03 -.680E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.227E-03 -.653E-03 -.107E-03
   -.362E+02 -.838E+02 0.994E+02   0.529E+02 0.931E+02 -.127E+03   -.167E+02 -.933E+01 0.279E+02   0.274E-04 0.966E-03 -.339E-04
   -.436E+02 -.927E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.816E+01 0.266E+02   -.136E-03 -.594E-03 -.528E-03
   0.414E+02 0.695E+02 -.103E+03   -.584E+02 -.771E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   -.140E-05 -.310E-03 -.185E-03
   0.560E+02 0.713E+02 -.989E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.642E+01 -.289E+02   0.178E-02 0.287E-02 0.919E-03
   0.412E+02 0.759E+02 -.101E+03   -.585E+02 -.844E+02 0.129E+03   0.173E+02 0.848E+01 -.279E+02   0.240E-04 0.258E-03 -.265E-04
   -.912E+02 -.553E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.142E-03 -.388E-03 -.559E-04
   -.995E+02 -.109E+01 0.988E+02   0.116E+03 -.843E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.503E-03 -.391E-04 0.177E-03
   -.910E+02 -.129E+01 0.104E+03   0.108E+03 -.833E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.703E-03 -.105E-03 -.207E-03
   0.856E+02 0.112E+01 -.102E+03   -.102E+03 0.941E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.495E-04 -.319E-03 -.141E-03
   0.905E+02 0.215E+01 -.919E+02   -.105E+03 0.846E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.848E-04 0.161E-03 -.911E-04
   0.843E+02 0.659E+01 -.101E+03   -.100E+03 0.325E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.324E-03 -.166E-03 -.351E-03
   0.514E+02 -.781E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.730E-01 -.199E+02 0.272E+02   -.421E-03 -.103E-03 0.202E-03
   0.574E+02 -.830E+02 0.995E+02   -.574E+02 0.103E+03 -.128E+03   0.380E-02 -.196E+02 0.283E+02   0.299E-03 -.152E-03 0.214E-04
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.197E+00 -.196E+02 0.265E+02   0.311E-03 -.207E-03 -.291E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.285E-03 -.297E-03 0.237E-03
   -.514E+02 0.811E+02 -.843E+02   0.485E+02 -.101E+03 0.110E+03   0.290E+01 0.196E+02 -.254E+02   0.138E-03 -.141E-03 -.363E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.975E+02 0.127E+03   0.734E+00 0.200E+02 -.280E+02   -.309E-03 -.381E-03 0.155E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.977E-04 -.426E-04 -.229E-03
   0.525E+02 0.625E+02 0.109E+03   -.677E+02 -.719E+02 -.135E+03   0.152E+02 0.943E+01 0.261E+02   0.497E-03 0.410E-03 0.151E-02
   0.470E+02 0.817E+02 0.988E+02   -.643E+02 -.921E+02 -.124E+03   0.174E+02 0.104E+02 0.257E+02   -.127E-03 -.986E-03 -.376E-04
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.944E+01 -.268E+02   -.295E-03 -.196E-03 -.421E-03
   -.497E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.901E+01 -.255E+02   0.325E-04 -.832E-04 0.103E-03
   -.417E+02 -.850E+02 -.977E+02   0.592E+02 0.967E+02 0.125E+03   -.175E+02 -.117E+02 -.274E+02   0.341E-03 0.166E-02 -.606E-03
   -.643E+02 -.237E+02 -.195E+01   0.901E+02 0.429E+02 0.238E+01   -.258E+02 -.192E+02 -.427E+00   -.430E-03 -.300E-03 0.198E-04
   -.730E+02 -.269E+02 -.124E+02   0.990E+02 0.459E+02 0.139E+02   -.259E+02 -.190E+02 -.153E+01   0.349E-03 -.428E-03 -.266E-03
   -.625E+02 -.251E+02 -.827E+00   0.884E+02 0.443E+02 0.144E+01   -.260E+02 -.191E+02 -.612E+00   0.855E-04 -.626E-07 0.568E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.429E+02 -.286E+01   0.258E+02 0.190E+02 0.572E+00   -.299E-03 -.218E-03 0.926E-04
   0.743E+02 0.191E+02 0.121E+00   -.979E+02 -.410E+02 -.548E+00   0.236E+02 0.218E+02 0.425E+00   0.945E-03 -.993E-03 0.115E-03
   0.651E+02 0.229E+02 0.427E+01   -.908E+02 -.419E+02 -.441E+01   0.257E+02 0.191E+02 0.142E+00   -.124E-03 -.163E-03 -.626E-03
   0.524E+02 -.416E+02 -.173E+01   -.820E+02 0.542E+02 0.192E+01   0.295E+02 -.127E+02 -.189E+00   -.883E-04 -.309E-03 -.144E-03
   0.534E+02 -.372E+02 -.577E+01   -.828E+02 0.508E+02 0.558E+01   0.295E+02 -.136E+02 0.187E+00   0.326E-04 -.493E-03 -.543E-04
   0.506E+02 -.522E+02 0.136E+01   -.798E+02 0.651E+02 -.745E+00   0.293E+02 -.129E+02 -.611E+00   0.112E-03 0.292E-03 -.176E-03
   -.524E+02 0.458E+02 0.162E+01   0.818E+02 -.585E+02 -.191E+01   -.293E+02 0.127E+02 0.283E+00   -.310E-04 -.177E-03 -.109E-03
   -.588E+02 0.231E+02 0.605E+01   0.895E+02 -.347E+02 -.661E+01   -.307E+02 0.116E+02 0.562E+00   0.583E-03 0.781E-03 0.489E-03
   -.524E+02 0.421E+02 0.353E+01   0.818E+02 -.549E+02 -.355E+01   -.294E+02 0.128E+02 0.270E-01   -.140E-03 -.337E-03 -.290E-04
   0.115E+02 0.665E+02 0.448E+01   -.777E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.403E+00   -.368E-03 -.424E-03 -.387E-04
   0.120E+02 0.705E+02 0.386E+01   -.766E+01 -.102E+03 -.467E+01   -.436E+01 0.317E+02 0.811E+00   -.541E-03 0.723E-04 -.174E-03
   0.913E+01 0.709E+02 0.123E+02   -.542E+01 -.103E+03 -.130E+02   -.371E+01 0.321E+02 0.679E+00   -.524E-03 -.162E-03 -.211E-03
   -.955E+01 -.691E+02 -.705E+01   0.609E+01 0.101E+03 0.776E+01   0.346E+01 -.320E+02 -.706E+00   -.344E-03 -.390E-03 -.529E-04
   0.150E+02 -.557E+02 -.547E+01   -.225E+02 0.869E+02 0.570E+01   0.751E+01 -.312E+02 -.229E+00   -.906E-04 0.508E-03 0.294E-03
   -.112E+02 -.658E+02 -.342E+01   0.743E+01 0.976E+02 0.419E+01   0.373E+01 -.318E+02 -.767E+00   -.149E-03 -.402E-03 -.115E-03
   -.860E+02 0.133E+02 0.626E+01   0.114E+03 0.148E+01 -.737E+01   -.285E+02 -.148E+02 0.111E+01   -.602E-03 -.573E-03 -.229E-03
   -.843E+02 0.823E+01 0.171E+02   0.112E+03 0.717E+01 -.201E+02   -.282E+02 -.154E+02 0.304E+01   0.217E-03 -.116E-03 0.208E-03
   -.875E+02 0.177E+02 0.645E+01   0.116E+03 -.283E+01 -.720E+01   -.285E+02 -.149E+02 0.743E+00   -.344E-05 -.268E-03 -.426E-03
   0.864E+02 -.133E+02 -.437E+01   -.115E+03 -.139E+01 0.423E+01   0.286E+02 0.147E+02 0.133E+00   -.371E-03 -.436E-03 0.531E-04
   0.669E+02 0.103E+02 -.217E+02   -.932E+02 -.271E+02 0.241E+02   0.262E+02 0.167E+02 -.239E+01   0.319E-04 0.381E-04 0.565E-03
   0.853E+02 -.122E+02 0.183E+01   -.114E+03 -.261E+01 -.180E+01   0.285E+02 0.148E+02 -.296E-01   -.326E-03 -.240E-03 0.590E-05
   0.317E+02 -.810E+02 0.523E+01   -.588E+02 0.983E+02 -.626E+01   0.270E+02 -.172E+02 0.103E+01   -.348E-03 -.115E-03 -.112E-03
   0.304E+02 -.793E+02 0.633E+01   -.576E+02 0.966E+02 -.872E+01   0.272E+02 -.172E+02 0.239E+01   0.222E-03 -.469E-04 0.232E-03
   0.322E+02 -.869E+02 0.484E+01   -.595E+02 0.104E+03 -.545E+01   0.273E+02 -.175E+02 0.608E+00   0.179E-03 -.889E-04 -.770E-04
   -.330E+02 0.820E+02 -.248E+01   0.602E+02 -.995E+02 0.207E+01   -.271E+02 0.175E+02 0.404E+00   -.373E-03 0.600E-04 0.735E-04
   -.559E+02 0.514E+02 -.178E+01   0.842E+02 -.648E+02 0.272E+01   -.282E+02 0.134E+02 -.938E+00   0.692E-03 -.951E-04 0.322E-03
   -.322E+02 0.799E+02 0.123E+01   0.592E+02 -.972E+02 -.119E+01   -.271E+02 0.172E+02 -.392E-01   -.388E-03 -.208E-04 -.291E-03
   0.548E+02 0.674E+02 -.303E+01   -.562E+02 -.994E+02 0.318E+01   0.140E+01 0.320E+02 -.143E+00   -.767E-04 -.320E-03 0.248E-04
   0.639E+02 0.689E+02 -.917E+01   -.662E+02 -.101E+03 0.932E+01   0.232E+01 0.321E+02 -.152E+00   0.355E-03 0.440E-04 -.512E-03
   0.530E+02 0.641E+02 -.106E+02   -.543E+02 -.961E+02 0.126E+02   0.126E+01 0.320E+02 -.207E+01   0.125E-04 0.288E-03 0.770E-03
   -.518E+02 -.672E+02 0.934E+01   0.531E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.209E+01   0.166E-04 -.132E-03 0.331E-04
   -.409E+02 -.669E+02 0.249E+02   0.412E+02 0.989E+02 -.304E+02   -.285E+00 -.320E+02 0.546E+01   0.681E-03 0.106E-02 -.535E-03
   -.547E+02 -.687E+02 0.109E+02   0.561E+02 0.101E+03 -.122E+02   -.143E+01 -.321E+02 0.131E+01   -.198E-04 -.575E-03 -.748E-03
   -.639E-01 0.210E+00 0.310E+02   0.237E+00 0.259E+00 -.639E+02   -.175E+00 -.471E+00 0.329E+02   -.152E-03 -.162E-03 -.549E-04
   -.324E+01 -.259E+01 0.198E+02   0.513E+01 0.711E+01 -.526E+02   -.189E+01 -.451E+01 0.329E+02   0.618E-03 0.789E-03 0.940E-03
   0.223E+01 0.267E+01 0.517E+02   -.204E+01 -.197E+01 -.845E+02   -.185E+00 -.706E+00 0.328E+02   0.236E-03 0.215E-03 -.249E-02
   -.539E+00 0.320E-01 0.279E+02   0.968E+00 0.834E+00 -.607E+02   -.430E+00 -.866E+00 0.329E+02   -.743E-04 0.326E-04 -.662E-03
   0.399E+02 0.905E+02 0.882E+00   -.505E+02 -.120E+03 -.228E+02   0.106E+02 0.292E+02 0.219E+02   0.160E-03 0.883E-03 0.361E-02
   0.423E+00 -.421E-01 0.354E+02   -.306E+00 0.621E+00 -.682E+02   -.118E+00 -.580E+00 0.329E+02   -.121E-03 -.158E-03 0.175E-03
   0.107E+03 0.465E+02 0.444E+01   -.105E+03 -.473E+02 -.434E+01   -.191E+01 0.810E+00 -.107E+00   0.224E-03 -.878E-04 -.715E-04
   0.100E+03 0.348E+02 -.264E+02   -.983E+02 -.358E+02 0.251E+02   -.188E+01 0.972E+00 0.131E+01   0.388E-03 0.203E-03 -.620E-03
   0.115E+03 0.545E+02 0.207E+02   -.113E+03 -.553E+02 -.198E+02   -.186E+01 0.721E+00 -.892E+00   -.262E-03 -.367E-03 -.173E-03
   -.108E+03 -.484E+02 -.496E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.754E+00 0.460E+00   0.187E-03 0.903E-04 0.202E-03
   -.120E+03 -.795E+02 -.101E+02   0.117E+03 0.783E+02 0.100E+02   0.309E+01 0.119E+01 0.932E-01   -.575E-03 -.395E-03 0.814E-03
   -.107E+03 -.459E+02 0.179E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.791E+00 -.561E+00   0.203E-03 -.109E-03 -.455E-03
   -.964E+02 0.691E+02 0.497E+01   0.961E+02 -.670E+02 -.493E+01   0.340E+00 -.208E+01 -.333E-01   0.236E-03 -.164E-03 -.934E-04
   -.956E+02 0.663E+02 -.159E+02   0.954E+02 -.645E+02 0.150E+02   0.240E+00 -.183E+01 0.930E+00   -.545E-04 0.288E-03 -.288E-03
   -.979E+02 0.784E+02 0.278E+02   0.978E+02 -.763E+02 -.271E+02   0.126E+00 -.205E+01 -.759E+00   0.562E-03 -.678E-05 -.274E-03
   0.917E+02 -.702E+02 -.206E+01   -.914E+02 0.681E+02 0.186E+01   -.298E+00 0.212E+01 0.199E+00   0.969E-04 -.755E-04 -.303E-04
   0.108E+03 -.371E+02 -.497E+01   -.106E+03 0.353E+02 0.519E+01   -.222E+01 0.182E+01 -.220E+00   0.102E-03 0.282E-03 0.102E-02
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.301E+00 0.213E+01 -.555E+00   0.244E-03 -.681E-04 -.190E-03
   -.117E+02 -.118E+03 0.620E+01   0.100E+02 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.130E+00   0.341E-04 -.352E-04 0.380E-04
   -.100E+02 -.117E+03 -.154E+02   0.855E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.595E+00   -.307E-04 0.123E-03 -.110E-03
   -.717E+01 -.120E+03 0.357E+02   0.555E+01 0.119E+03 -.346E+02   0.162E+01 0.122E+01 -.104E+01   -.966E-04 0.491E-03 -.423E-04
   0.132E+02 0.112E+03 -.486E+01   -.115E+02 -.111E+03 0.446E+01   -.164E+01 -.129E+01 0.394E+00   0.196E-05 -.201E-03 -.198E-03
   -.545E+02 0.106E+03 -.800E+01   0.532E+02 -.104E+03 0.783E+01   0.125E+01 -.260E+01 0.163E+00   -.740E-03 0.399E-03 0.909E-03
   0.116E+02 0.117E+03 0.126E+02   -.991E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.462E+00   -.264E-04 0.405E-04 -.391E-03
   0.646E+01 0.556E+01 -.708E+02   -.627E+01 -.546E+01 0.703E+02   -.192E+00 -.103E+00 0.521E+00   -.564E-04 0.137E-03 -.308E-03
   -.647E+01 -.163E+02 -.296E+02   0.619E+01 0.159E+02 0.306E+02   0.285E+00 0.436E+00 -.992E+00   0.452E-03 -.374E-03 0.815E-04
   0.280E+01 -.814E+00 -.449E+02   -.274E+01 0.785E+00 0.453E+02   -.573E-01 0.236E-01 -.428E+00   -.102E-03 0.218E-03 -.236E-03
   -.544E+00 0.941E+01 0.364E+02   0.658E+00 -.922E+01 -.372E+02   -.112E+00 -.193E+00 0.818E+00   0.776E-04 -.227E-03 -.244E-03
   0.999E+00 -.425E+01 0.650E+02   -.138E+01 0.441E+01 -.641E+02   0.376E+00 -.156E+00 -.881E+00   -.247E-03 0.886E-04 -.176E-03
   -.193E+01 -.372E+00 0.587E+02   0.190E+01 0.383E+00 -.586E+02   0.270E-01 -.116E-01 -.151E+00   -.275E-03 0.391E-03 -.257E-03
   0.379E+01 -.649E+00 -.599E+02   -.369E+01 0.619E+00 0.598E+02   -.985E-01 0.258E-01 0.170E+00   -.183E-03 0.247E-03 0.102E-03
   0.112E+02 -.151E+02 -.636E+02   -.114E+02 0.149E+02 0.629E+02   0.199E+00 0.189E+00 0.751E+00   0.171E-05 -.159E-03 0.492E-03
   0.432E+01 -.300E+01 -.378E+02   -.428E+01 0.297E+01 0.386E+02   -.363E-01 0.193E-01 -.833E+00   0.257E-03 -.151E-03 -.461E-05
   -.341E+01 0.392E+01 0.444E+02   0.338E+01 -.387E+01 -.449E+02   0.212E-01 -.532E-01 0.436E+00   0.110E-04 0.387E-03 0.521E-04
   -.265E+01 0.218E+02 0.308E+02   0.289E+01 -.217E+02 -.317E+02   -.238E+00 -.793E-01 0.935E+00   0.323E-03 -.905E-04 0.866E-03
   -.529E+01 -.277E+01 0.699E+02   0.514E+01 0.276E+01 -.693E+02   0.157E+00 0.132E-01 -.535E+00   -.427E-03 0.317E-03 -.357E-03
   0.102E+02 0.415E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.747E+00 -.180E+00   -.376E-03 -.428E-03 -.895E-04
   0.127E+02 0.393E+02 0.451E+01   -.137E+02 -.386E+02 -.461E+01   0.973E+00 -.659E+00 0.992E-01   0.491E-04 0.239E-03 -.962E-04
   0.842E+01 0.456E+02 0.340E+01   -.937E+01 -.449E+02 -.289E+01   0.954E+00 -.756E+00 -.514E+00   -.219E-03 -.141E-03 -.370E-03
   -.753E+01 -.426E+02 -.105E+01   0.852E+01 0.417E+02 0.861E+00   -.982E+00 0.817E+00 0.193E+00   -.241E-03 -.352E-03 0.844E-05
   -.174E+02 -.295E+02 -.719E+01   0.193E+02 0.285E+02 0.701E+01   -.185E+01 0.102E+01 0.176E+00   -.877E-04 0.573E-04 0.312E-03
   -.101E+02 -.406E+02 0.295E+01   0.112E+02 0.398E+02 -.254E+01   -.103E+01 0.791E+00 -.409E+00   -.297E-03 -.316E-03 -.492E-04
   -.411E+02 -.129E+02 0.179E+01   0.409E+02 0.117E+02 -.168E+01   0.159E+00 0.125E+01 -.106E+00   -.318E-03 -.315E-03 0.330E-04
   -.431E+02 -.171E+02 0.170E+01   0.428E+02 0.158E+02 -.220E+01   0.284E+00 0.134E+01 0.499E+00   0.252E-04 -.192E-03 -.209E-03
   -.441E+02 -.125E+02 0.896E+00   0.438E+02 0.115E+02 -.269E+00   0.266E+00 0.103E+01 -.626E+00   0.194E-03 -.124E-03 0.180E-03
   0.399E+02 0.132E+02 -.431E+00   -.397E+02 -.120E+02 0.474E+00   -.206E+00 -.126E+01 -.435E-01   -.444E-03 -.931E-04 0.756E-04
   0.454E+02 -.387E+01 -.195E+01   -.455E+02 0.595E+01 0.206E+01   0.815E-01 -.209E+01 -.112E+00   0.255E-03 -.275E-03 0.110E-03
   0.410E+02 0.128E+02 0.276E+01   -.408E+02 -.115E+02 -.239E+01   -.188E+00 -.135E+01 -.374E+00   -.138E-03 -.253E-03 -.446E-03
   0.313E+02 -.285E+02 0.181E+00   -.301E+02 0.290E+02 -.976E-02   -.113E+01 -.527E+00 -.173E+00   -.149E-03 -.405E-03 -.129E-03
   0.324E+02 -.295E+02 -.642E+01   -.315E+02 0.298E+02 0.612E+01   -.818E+00 -.344E+00 0.307E+00   0.127E-03 0.730E-04 -.188E-03
   0.295E+02 -.360E+02 0.309E+01   -.284E+02 0.365E+02 -.239E+01   -.115E+01 -.509E+00 -.699E+00   0.703E-04 0.448E-03 -.133E-03
   -.301E+02 0.280E+02 0.139E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.553E+00 0.181E+00   0.144E-04 -.184E-03 -.109E-03
   -.165E+02 0.152E+02 0.112E+02   0.164E+02 -.154E+02 -.908E+01   0.130E+00 0.183E+00 -.217E+01   0.917E-03 0.132E-02 0.784E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.437E+00 -.410E+00   -.840E-04 -.410E-03 -.188E-03
   0.779E+00 0.162E+01 -.747E+02   -.883E+00 -.179E+01 0.825E+02   0.105E+00 0.182E+00 -.786E+01   -.101E-05 -.490E-05 -.679E-04
   0.134E+01 -.148E+01 -.777E+02   -.101E+01 0.282E+01 0.857E+02   -.329E+00 -.135E+01 -.799E+01   0.228E-04 0.444E-04 0.255E-03
   0.144E+00 0.852E+00 -.749E+02   -.166E+00 -.977E+00 0.828E+02   0.195E-01 0.121E+00 -.785E+01   -.370E-05 0.484E-05 0.435E-05
   0.315E+00 0.883E+00 -.751E+02   -.358E+00 -.985E+00 0.830E+02   0.417E-01 0.993E-01 -.785E+01   -.375E-05 0.408E-05 0.141E-04
   -.783E+01 -.120E+02 0.246E+02   0.942E+01 0.162E+02 -.272E+02   -.158E+01 -.411E+01 0.269E+01   0.236E-04 -.246E-04 0.206E-03
   0.527E+00 0.172E+01 -.735E+02   -.572E+00 -.194E+01 0.813E+02   0.467E-01 0.217E+00 -.783E+01   0.715E-05 0.711E-05 -.210E-03
   0.357E+01 0.893E+01 -.751E+02   -.402E+01 -.997E+01 0.829E+02   0.464E+00 0.106E+01 -.783E+01   0.216E-04 -.101E-04 -.755E-04
 -----------------------------------------------------------------------------------------------
   -.649E+01 -.148E+02 -.141E+03   -.298E-12 0.888E-14 0.767E-12   0.649E+01 0.148E+02 0.141E+03   -.193E-02 -.264E-02 -.231E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83404      0.69875      0.43126        -0.003642     -0.003436      0.000381
      2.74535      0.64205      7.37648         0.004925      0.005283     -0.002534
      2.83264      0.68143     14.24720        -0.002255      0.001532     -0.000102
      1.89549      7.52822      6.37939        -0.001114     -0.001084      0.000513
      2.09710      7.57837     13.25483         0.002303      0.002064     -0.001681
      1.90478      7.54897     20.20767         0.000948     -0.003274     -0.000321
      7.56710      2.12121      0.44633        -0.001004     -0.002422      0.000583
      7.65418      2.09108      7.38846        -0.005782      0.001299     -0.003914
      7.49589      2.13263     14.28376         0.005476      0.000534      0.001120
     -2.69906      6.12320      6.36455        -0.003571      0.000131      0.000601
     -2.90003      6.21694     13.22039        -0.003955     -0.001560     -0.002092
     -2.73008      6.13707     20.19216        -0.003601     -0.002232     -0.001194
      3.94597      5.44651      0.41513        -0.001797     -0.004606     -0.001639
      3.93426      5.37397      7.32477         0.000468      0.007733      0.000784
      3.91722      5.32480     14.18466        -0.002214     -0.006961     -0.004281
      0.83169      2.92996      6.41169        -0.001048     -0.002186     -0.001522
      0.81758      2.88867     13.39806         0.010614      0.022796      0.011233
      0.83525      2.90770     20.23187        -0.000683      0.002741      0.001863
      1.92105      7.60484      3.88245        -0.001995     -0.003063      0.000209
      1.94337      7.55134     10.77114        -0.003372      0.000943     -0.000801
      1.90957      7.58299     17.70539        -0.004551     -0.001616     -0.001031
      2.93034      0.72894      2.93315        -0.001053     -0.002015      0.000552
      3.00657      0.71629      9.87298        -0.001384      0.001155     -0.001249
      2.91061      0.67640     16.74884         0.002762     -0.000622     -0.001136
     -2.72376      6.15334      3.86318        -0.003681     -0.001683      0.001001
     -2.75069      6.16594     10.74064         0.001577     -0.001013     -0.000920
     -2.73558      6.14858     17.68975         0.001501     -0.000995     -0.001507
      7.45626      2.16209      2.94481        -0.003225     -0.002547      0.000923
      7.36490      2.16574      9.86954         0.002983     -0.003896     -0.001208
      7.44438      2.14916     16.78227        -0.002713     -0.001738      0.000000
      0.82645      2.73414      3.91458        -0.000327      0.000948     -0.001324
      0.76347      2.43494     10.96198         0.002839      0.001864      0.014085
      0.81524      2.78731     17.73549        -0.001296     -0.008488      0.002048
      3.96343      5.43847      2.91691        -0.001082     -0.000402     -0.000779
      3.96623      5.38219      9.83342         0.000240     -0.000027      0.000122
      3.95408      5.49212     16.69517         0.002140      0.012759     -0.005988
     -0.84004      4.03493      1.70190        -0.002544     -0.002341      0.000805
     -0.82533      4.00485      8.69138         0.003349     -0.003526     -0.001322
     -0.87161      4.02716     15.53231         0.000664     -0.000021      0.004769
      5.62813      4.25488      5.10136        -0.002148     -0.002260      0.000776
      5.68561      4.17568     11.98929         0.007383     -0.006820     -0.002215
      5.61513      4.25265     18.93014        -0.001630     -0.001765     -0.004077
      1.71509      5.53388      1.67864        -0.001258     -0.002838     -0.001001
      1.71425      5.53886      8.59724        -0.000354     -0.003390      0.000120
      1.70744      5.50552     15.47655         0.000476      0.002679     -0.000166
      3.06397      2.74472      5.14343        -0.000030     -0.001181     -0.000547
      3.04457      2.65541     12.08388         0.005679      0.005033     -0.000218
      3.06485      2.74364     18.95365        -0.000714     -0.002744      0.000653
     -0.85569      7.00185      1.65507        -0.002781     -0.003248     -0.000399
     -0.82711      6.99563      8.55936        -0.004472      0.000290     -0.001050
     -0.87222      6.96139     15.44719        -0.003501     -0.001347     -0.003885
      5.66391      1.29290      5.17029        -0.002348     -0.002550     -0.001214
      5.66083      1.24244     12.06594        -0.000585     -0.000067      0.000126
      5.64186      1.27756     18.97716        -0.001031     -0.002287      0.002327
      5.03459      1.03991      1.61460        -0.002026     -0.003322     -0.002281
      5.01351      1.05074      8.43871         0.002788     -0.002518      0.003641
      5.02603      1.00001     15.43668        -0.000228     -0.002288     -0.005229
     -0.24978      7.26081      5.12146        -0.001071     -0.002969      0.000456
     -0.12844      7.17437     12.13367        -0.001077      0.000582      0.003221
     -0.24709      7.23946     18.94948        -0.002272     -0.002017      0.003280
      6.15388      3.84515      1.62784        -0.002188     -0.002376     -0.000616
      6.16504      3.83782      8.47709         0.002663      0.001056      0.003116
      6.12377      3.84999     15.48654         0.000790     -0.001368     -0.000769
     -1.36254      4.42824      5.09817        -0.002572      0.000244      0.000867
     -1.36759      4.55085     12.07193         0.003184      0.002586      0.000448
     -1.37503      4.43832     18.93472        -0.000967     -0.002156     -0.000448
      3.15995      3.41301      1.67234        -0.001224     -0.003117      0.001102
      3.09732      3.37731      8.61333         0.005006      0.000172     -0.004378
      3.15576      3.38514     15.56240         0.002177      0.003474      0.009858
      1.61654      4.86148      5.03955         0.000022     -0.001012      0.000787
      1.57223      4.71642     11.85200         0.006423      0.007610     -0.010012
      1.62980      4.87054     18.89283        -0.000573     -0.002515     -0.006120
      0.00763      0.00815      1.90456        -0.001793     -0.001888     -0.000641
      4.74577      8.22740      8.79383         0.005931      0.009617     -0.002936
      4.77175      8.28080     15.72588         0.002360      0.001950     -0.009025
     -0.00150     -0.01092      5.37042        -0.001095      0.000484     -0.000902
      9.64110      0.24274     12.06595        -0.000075      0.006667      0.013703
      0.00277      0.00686     19.16864        -0.001533     -0.001921      0.000310
      1.20103      2.07672      1.67233        -0.001435     -0.002184     -0.000294
      1.14235      2.02667      8.53159         0.004068      0.007157      0.000497
      1.20949      2.05586     15.58188         0.001826      0.003159      0.000426
      3.57351      6.19511      5.08703         0.000027     -0.000669     -0.000529
      3.54083      6.06012     12.00370         0.003293      0.006977     -0.002531
      3.58552      6.20136     18.94651        -0.000938     -0.001817     -0.001747
      7.16652      0.00728      1.66151        -0.001883     -0.002733     -0.000118
      7.13332     -0.00850      8.51906         0.004833      0.000141      0.000583
      7.16813     -0.00354     15.53236         0.000712     -0.001075     -0.000780
      2.38443      0.00319      5.09161        -0.000397     -0.001240     -0.000163
      2.64702     -0.02395     12.03487        -0.001820      0.000161     -0.000760
      2.39684     -0.00174     18.96404        -0.002034     -0.001416     -0.000568
     -3.57741      6.20683      1.65011        -0.001374     -0.002155     -0.000705
     -3.58285      6.18516      8.49484        -0.001751      0.002946      0.001941
      5.96603      6.21171     15.50557         0.003261     -0.000474     -0.001942
     -1.19731      2.06143      5.10553        -0.000855      0.000212     -0.001302
      7.94634      2.29393     12.06355        -0.005319      0.001516     -0.001657
     -1.19476      2.07770     18.97926        -0.000984     -0.002196      0.000642
      0.02265      5.48500      6.82298        -0.000748     -0.000902     -0.000094
      0.04495      5.40558     13.81957         0.004291     -0.003471      0.000074
      0.01693      5.49868     20.69209        -0.000890     -0.005076     -0.000188
      4.74485      2.82531      6.79060         0.002988     -0.004876      0.000256
      4.72926      2.77693     13.80629        -0.001597      0.003752      0.000391
      4.76580      2.78517     20.66937        -0.002036     -0.000473     -0.000391
      4.79592      2.73809      3.38451        -0.001689     -0.003389     -0.000380
      4.75510      2.70442     10.24894         0.000785      0.000579     -0.000216
      4.79548      2.71291     17.26594         0.001778     -0.007160      0.000026
     -0.01438      5.55757      3.36478        -0.000964     -0.002651      0.000067
     -0.01249      5.59924     10.25974         0.000027      0.002606     -0.000975
     -0.01688      5.53617     17.23457        -0.001990      0.003429     -0.000067
      3.68115      0.26026      1.65757        -0.001999     -0.003389     -0.001751
      3.67763      0.24836      8.54795         0.000662     -0.000066      0.000264
      3.67192      0.22199     15.47818        -0.001724      0.000774     -0.003494
      1.10893      8.03099      5.13495        -0.001275     -0.003374     -0.000323
      1.20269      7.99317     12.06000         0.000059      0.002434     -0.000418
      1.10671      8.01906     18.96574        -0.001335     -0.001814      0.000826
      7.50521      3.06276      1.68036        -0.001921     -0.001834     -0.000857
      7.50599      3.05017      8.59295        -0.000961      0.001835     -0.002682
      7.47054      3.06313     15.53384         0.000363     -0.001771      0.001504
     -2.71013      5.21782      5.10235        -0.001487     -0.000501     -0.000242
     -2.76102      5.27011     12.00562         0.004378     -0.002300     -0.000932
     -2.72658      5.22237     18.94098        -0.001454     -0.002036     -0.002028
      3.16057      4.97565      1.67226        -0.002141     -0.001985     -0.001463
      3.14106      4.93949      8.58788         0.001126      0.003047      0.000611
      3.15313      4.94575     15.49216         0.002430      0.002157     -0.000663
      1.61694      3.30136      5.12049        -0.000702     -0.000703     -0.001328
      1.58681      3.17731     12.08727         0.003207      0.006972     -0.004317
      1.62231      3.31017     18.95817        -0.000316     -0.002568     -0.000657
     -4.79079      8.23794      6.34809         0.000941      0.004324     -0.002880
      0.13772      0.42918     13.02769        -0.004659     -0.005965      0.016938
      0.00013     -0.00882     20.14757        -0.002054     -0.004000      0.000785
      0.00237     -0.00477      2.88285        -0.001505     -0.002700     -0.000294
      0.41150      1.11743     11.56725         0.003877      0.013857      0.020660
      4.76574      8.25399     16.70557         0.001404     -0.000784     -0.009559
      4.68823      8.09548      9.75873         0.015660      0.029198      0.011093
 -----------------------------------------------------------------------------------
    total drift:                                0.003847     -0.012386     -0.005365


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74599054 eV

  energy  without entropy=     -941.74599054  energy(sigma->0) =     -941.74599054
 
 d Force = 0.3001545E-03[ 0.294E-03, 0.306E-03]  d Energy = 0.3011931E-03-0.104E-05
 d Force =-0.3440561E-01[-0.343E-01,-0.345E-01]  d Ewald  =-0.3440689E-01 0.128E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45418     -2.46850     -0.15741
     -2.46850    -49.72103     -1.29097
     -0.15741     -1.29097    -48.86164
  FORCES: max atom, RMS     0.034940    0.006943
  FORCE total and by dimension    0.080076    0.029198
  Stress total and by dimension   84.988335   49.721025
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.309E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0290
 eigenvalue spectrum of G is  0.2119  1.8462


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.73 KBytes
  max/ min on nodes  :       5769.62       4784.47

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.44: real time    8.48


----------------------------------------- Iteration  108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1526166E-03  (-0.2172359E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735789 magnetization 

 Broyden mixing:
  rms(total) = 0.34414E-02    rms(broyden)= 0.34245E-02
  rms(prec ) = 0.34924E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.57782522
  -Hartree energ DENC   =    -17329.38894611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10320037
  PAW double counting   =    101792.63099892  -101788.85009798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73187424
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74614379 eV

  energy without entropy =     -941.74614379  energy(sigma->0) =     -941.74614379


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5264152E-04  (-0.5855393E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735764 magnetization 

 Broyden mixing:
  rms(total) = 0.14084E-02    rms(broyden)= 0.14035E-02
  rms(prec ) = 0.14758E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9708
  0.9708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.57782522
  -Hartree energ DENC   =    -17329.38177301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10267358
  PAW double counting   =    101792.39120876  -101788.61026919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73861182
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74619643 eV

  energy without entropy =     -941.74619643  energy(sigma->0) =     -941.74619643


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.82: real time    0.82
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.23: real time    1.24

 eigenvalue-minimisations  :  4605
 total energy-change (2. order) : 0.4555230E-05  (-0.1782209E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735721 magnetization 

 Broyden mixing:
  rms(total) = 0.85979E-03    rms(broyden)= 0.85918E-03
  rms(prec ) = 0.90486E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5944
  1.0386  2.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.57782522
  -Hartree energ DENC   =    -17329.38068632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10258628
  PAW double counting   =    101792.27050614  -101788.48943933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73973389
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74619188 eV

  energy without entropy =     -941.74619188  energy(sigma->0) =     -941.74619188


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.09: real time    1.09

 eigenvalue-minimisations  :  3764
 total energy-change (2. order) : 0.8968200E-06  (-0.1081788E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735617 magnetization 

 Broyden mixing:
  rms(total) = 0.27996E-03    rms(broyden)= 0.27957E-03
  rms(prec ) = 0.29587E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3658
  2.1163  0.9905  0.9905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.57782522
  -Hartree energ DENC   =    -17329.38105321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10257116
  PAW double counting   =    101792.09887024  -101788.31757480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73957962
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74619098 eV

  energy without entropy =     -941.74619098  energy(sigma->0) =     -941.74619098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  108(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.47: real time    0.47
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.83: real time    0.84

 eigenvalue-minimisations  :  2459
 total energy-change (2. order) : 0.2413144E-06  (-0.5643274E-07)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735617 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.57782522
  -Hartree energ DENC   =    -17329.38119153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10256489
  PAW double counting   =    101792.08620473  -101788.30487295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73947114
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74619074 eV

  energy without entropy =     -941.74619074  energy(sigma->0) =     -941.74619074


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2376       2 -71.5253       3 -71.5980       4 -71.3388       5 -71.8473
       6 -71.2596       7 -71.2298       8 -71.4956       9 -71.6655      10 -71.3246
      11 -71.7870      12 -71.2491      13 -71.2337      14 -71.5261      15 -71.6293
      16 -71.3441      17 -71.8357      18 -71.2697      19 -71.2858      20 -71.8264
      21 -71.3454      22 -71.2083      23 -71.5973      24 -71.4690      25 -71.3085
      26 -71.8111      27 -71.3314      28 -71.2132      29 -71.6569      30 -71.5032
      31 -71.2878      32 -72.2873      33 -71.3620      34 -71.2042      35 -71.6034
      36 -71.4642      37 -71.4489      38 -71.7968      39 -71.7739      40 -71.5478
      41 -72.1104      42 -71.5339      43 -71.4409      44 -71.7513      45 -71.7906
      46 -71.5584      47 -72.0742      48 -71.5426      49 -71.4546      50 -71.7807
      51 -71.7492      52 -71.5313      53 -72.1459      54 -71.5387      55 -71.4304
      56 -71.7458      57 -71.7327      58 -71.5082      59 -72.1776      60 -71.5096
      61 -71.4245      62 -71.7475      63 -71.7449      64 -71.5142      65 -72.1333
      66 -71.5025      67 -71.4250      68 -71.7541      69 -71.7501      70 -71.5246
      71 -72.1640      72 -71.5149      73 -70.9014      74 -71.2854      75 -71.1979
      76 -70.9958      77 -73.8549      78 -70.9723      79 -44.2979      80 -44.7641
      81 -44.5239      82 -44.4134      83 -45.3012      84 -44.4135      85 -44.3079
      86 -44.5898      87 -44.6050      88 -44.4050      89 -44.9983      90 -44.3730
      91 -44.3059      92 -44.5994      93 -44.6236      94 -44.3930      95 -45.1425
      96 -44.3708      97 -44.8465      98 -45.0436      99 -44.6445     100 -44.6908
     101 -45.0359     102 -44.5740     103 -44.6623     104 -45.1105     105 -44.7813
     106 -44.5641     107 -44.9755     108 -44.7390     109 -86.2669     110 -86.5932
     111 -86.5727     112 -86.3532     113 -86.9241     114 -86.3478     115 -86.2656
     116 -86.6078     117 -86.5976     118 -86.3567     119 -86.8844     120 -86.3414
     121 -86.2619     122 -86.5954     123 -86.5932     124 -86.3650     125 -87.0246
     126 -86.3563     127 -35.7289     128 -37.7662     129 -35.6818     130 -35.6283
     131 -36.4462     132 -35.8862     133 -36.0988
 
 
 
 E-fermi :   2.3144     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2895      2.00000
      3     -36.2195      2.00000
      4     -36.1659      2.00000
      5     -36.1533      2.00000
      6     -36.1402      2.00000
      7     -36.1021      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8820      2.00000
     11     -35.8569      2.00000
     12     -35.8179      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7309      2.00000
     17     -35.7272      2.00000
     18     -35.7177      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5168      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4224      2.00000
     31     -18.8019      2.00000
     32     -18.6449      2.00000
     33     -18.6067      2.00000
     34     -18.4167      2.00000
     35     -18.3544      2.00000
     36     -18.3154      2.00000
     37     -18.3055      2.00000
     38     -18.2816      2.00000
     39     -18.2393      2.00000
     40     -18.2238      2.00000
     41     -18.0921      2.00000
     42     -18.0782      2.00000
     43     -18.0410      2.00000
     44     -18.0356      2.00000
     45     -18.0204      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8844      2.00000
     49     -17.8819      2.00000
     50     -17.7017      2.00000
     51     -17.6140      2.00000
     52     -17.5712      2.00000
     53     -17.5333      2.00000
     54     -17.5013      2.00000
     55     -17.4591      2.00000
     56     -17.4392      2.00000
     57     -17.4166      2.00000
     58     -17.3670      2.00000
     59     -17.3543      2.00000
     60     -17.3482      2.00000
     61     -17.3033      2.00000
     62     -17.2904      2.00000
     63     -17.2804      2.00000
     64     -17.2658      2.00000
     65     -17.2313      2.00000
     66     -17.1982      2.00000
     67     -17.1887      2.00000
     68     -17.1853      2.00000
     69     -17.1749      2.00000
     70     -17.1723      2.00000
     71     -17.1562      2.00000
     72     -17.1335      2.00000
     73     -17.1078      2.00000
     74     -17.0951      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0555      2.00000
     78     -17.0493      2.00000
     79     -17.0487      2.00000
     80     -17.0361      2.00000
     81     -17.0076      2.00000
     82     -17.0032      2.00000
     83     -16.9975      2.00000
     84     -16.9912      2.00000
     85     -16.9736      2.00000
     86     -16.9672      2.00000
     87     -16.9524      2.00000
     88     -16.9488      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9076      2.00000
     92     -16.9012      2.00000
     93     -16.8894      2.00000
     94     -16.8852      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8643      2.00000
     98     -16.8470      2.00000
     99     -16.8337      2.00000
    100     -16.8265      2.00000
    101     -16.8218      2.00000
    102     -16.8192      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7755      2.00000
    106     -16.7690      2.00000
    107     -16.7632      2.00000
    108     -16.7579      2.00000
    109     -16.7553      2.00000
    110     -16.7303      2.00000
    111     -16.7221      2.00000
    112     -16.7073      2.00000
    113     -16.6921      2.00000
    114     -16.6891      2.00000
    115     -16.6873      2.00000
    116     -16.6779      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6367      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5957      2.00000
    125     -16.5724      2.00000
    126     -16.5640      2.00000
    127     -16.5555      2.00000
    128     -16.5524      2.00000
    129     -16.5485      2.00000
    130     -16.5388      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4419      2.00000
    135     -16.4299      2.00000
    136     -16.4247      2.00000
    137     -16.3966      2.00000
    138     -16.3424      2.00000
    139     -16.3398      2.00000
    140     -15.8799      2.00000
    141     -15.7457      2.00000
    142     -15.7412      2.00000
    143     -15.7123      2.00000
    144     -15.5907      2.00000
    145     -15.5636      2.00000
    146     -15.5354      2.00000
    147     -15.4689      2.00000
    148     -15.4306      2.00000
    149     -15.4068      2.00000
    150     -15.3857      2.00000
    151     -15.3778      2.00000
    152     -15.3671      2.00000
    153     -15.3614      2.00000
    154     -15.3519      2.00000
    155     -15.3060      2.00000
    156     -15.2728      2.00000
    157     -15.2676      2.00000
    158     -15.2258      2.00000
    159     -15.2182      2.00000
    160     -15.2085      2.00000
    161     -15.2030      2.00000
    162     -15.1913      2.00000
    163     -15.1792      2.00000
    164     -15.1762      2.00000
    165     -15.1588      2.00000
    166     -15.1522      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1259      2.00000
    170     -15.0922      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0590      2.00000
    174     -15.0553      2.00000
    175     -15.0251      2.00000
    176     -14.9779      2.00000
    177     -14.9735      2.00000
    178     -14.9673      2.00000
    179     -14.9571      2.00000
    180     -14.9515      2.00000
    181     -14.9472      2.00000
    182     -14.9347      2.00000
    183     -14.9300      2.00000
    184     -14.9269      2.00000
    185     -14.8911      2.00000
    186     -14.8535      2.00000
    187     -14.8490      2.00000
    188     -14.8381      2.00000
    189     -14.8343      2.00000
    190     -14.8328      2.00000
    191     -14.8112      2.00000
    192     -14.7577      2.00000
    193     -14.7537      2.00000
    194     -14.7439      2.00000
    195     -14.7411      2.00000
    196     -14.5682      2.00000
    197     -14.5394      2.00000
    198     -14.4494      2.00000
    199      -6.5059      2.00000
    200      -5.5335      2.00000
    201      -5.2733      2.00000
    202      -5.2268      2.00000
    203      -5.1546      2.00000
    204      -5.1225      2.00000
    205      -4.9765      2.00000
    206      -4.9521      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9116      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7285      2.00000
    213      -4.6806      2.00000
    214      -4.6711      2.00000
    215      -4.6426      2.00000
    216      -4.5874      2.00000
    217      -4.5863      2.00000
    218      -3.5940      2.00000
    219      -3.3863      2.00000
    220      -3.3290      2.00000
    221      -3.2352      2.00000
    222      -3.1884      2.00000
    223      -3.0932      2.00000
    224      -3.0825      2.00000
    225      -3.0671      2.00000
    226      -3.0430      2.00000
    227      -3.0228      2.00000
    228      -3.0181      2.00000
    229      -2.9828      2.00000
    230      -2.9310      2.00000
    231      -2.9180      2.00000
    232      -2.8912      2.00000
    233      -2.8789      2.00000
    234      -2.8429      2.00000
    235      -2.8325      2.00000
    236      -2.8287      2.00000
    237      -2.8165      2.00000
    238      -2.8132      2.00000
    239      -2.7884      2.00000
    240      -2.7674      2.00000
    241      -2.7525      2.00000
    242      -2.7444      2.00000
    243      -2.7258      2.00000
    244      -2.7120      2.00000
    245      -2.6621      2.00000
    246      -2.6611      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6129      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5485      2.00000
    254      -2.5288      2.00000
    255      -2.5239      2.00000
    256      -2.5216      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4363      2.00000
    261      -2.3610      2.00000
    262      -2.3541      2.00000
    263      -2.3491      2.00000
    264      -2.3414      2.00000
    265      -2.3321      2.00000
    266      -2.3187      2.00000
    267      -2.2942      2.00000
    268      -2.2920      2.00000
    269      -2.2913      2.00000
    270      -2.2124      2.00000
    271      -2.1937      2.00000
    272      -2.1898      2.00000
    273      -2.1657      2.00000
    274      -2.1641      2.00000
    275      -2.0865      2.00000
    276      -1.9368      2.00000
    277      -1.6291      2.00000
    278      -1.4613      2.00000
    279      -1.3568      2.00000
    280      -1.2837      2.00000
    281      -1.1399      2.00000
    282      -1.0620      2.00000
    283      -1.0427      2.00000
    284      -0.9989      2.00000
    285      -0.9458      2.00000
    286      -0.8987      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7976      2.00000
    292      -0.7485      2.00000
    293      -0.7267      2.00000
    294      -0.7125      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6326      2.00000
    298      -0.6198      2.00000
    299      -0.6061      2.00000
    300      -0.6001      2.00000
    301      -0.5793      2.00000
    302      -0.5746      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4434      2.00000
    309      -0.4288      2.00000
    310      -0.4183      2.00000
    311      -0.4068      2.00000
    312      -0.4023      2.00000
    313      -0.3946      2.00000
    314      -0.3850      2.00000
    315      -0.3773      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2927      2.00000
    319      -0.2797      2.00000
    320      -0.2753      2.00000
    321      -0.2503      2.00000
    322      -0.2452      2.00000
    323      -0.2378      2.00000
    324      -0.2337      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1695      2.00000
    328      -0.1278      2.00000
    329      -0.1166      2.00000
    330      -0.1119      2.00000
    331      -0.1052      2.00000
    332      -0.1011      2.00000
    333      -0.0891      2.00000
    334      -0.0836      2.00000
    335      -0.0338      2.00000
    336      -0.0143      2.00000
    337      -0.0024      2.00000
    338       0.0097      2.00000
    339       0.0936      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1234      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2009      2.00000
    347       0.2170      2.00000
    348       0.2236      2.00000
    349       0.2506      2.00000
    350       0.2572      2.00000
    351       0.2667      2.00000
    352       0.2908      2.00000
    353       0.3018      2.00000
    354       0.3170      2.00000
    355       0.3690      2.00000
    356       0.3756      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4154      2.00000
    360       0.4300      2.00000
    361       0.4442      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6502      2.00000
    368       0.7260      2.00000
    369       0.7772      2.00000
    370       0.8165      2.00000
    371       0.8477      2.00000
    372       0.8793      2.00000
    373       0.8892      2.00000
    374       0.9116      2.00000
    375       0.9499      2.00000
    376       0.9785      2.00000
    377       0.9886      2.00000
    378       1.0084      2.00000
    379       1.0332      2.00000
    380       1.0707      2.00000
    381       1.0981      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1431      2.00000
    385       1.1586      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2235      2.00000
    389       1.2349      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2688      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3277      2.00000
    396       1.3383      2.00000
    397       1.3801      2.00000
    398       1.3930      2.00000
    399       1.4228      2.00000
    400       1.4389      2.00000
    401       1.4455      2.00000
    402       1.4576      2.00000
    403       1.4641      2.00000
    404       1.4700      2.00000
    405       1.4800      2.00000
    406       1.4987      2.00000
    407       1.5045      2.00000
    408       1.5395      2.00000
    409       1.5530      2.00000
    410       1.5580      2.00000
    411       1.5775      2.00000
    412       1.5830      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6496      2.00000
    416       1.6512      2.00000
    417       1.6636      2.00000
    418       1.6887      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7510      2.00000
    422       1.7847      2.00000
    423       1.8069      2.00000
    424       1.8124      2.00000
    425       1.8342      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9156      2.00000
    429       1.9243      2.00000
    430       1.9911      2.00000
    431       1.9925      2.00000
    432       2.0125      2.00000
    433       6.8226      0.00000
    434       7.6220      0.00000
    435       7.7377      0.00000
    436       8.0494      0.00000
    437       8.1428      0.00000
    438       8.1878      0.00000
    439       8.2207      0.00000
    440       8.4045      0.00000
    441       8.4574      0.00000
    442       8.5035      0.00000
    443       8.5292      0.00000
    444       8.5562      0.00000
    445       8.5678      0.00000
    446       8.5739      0.00000
    447       8.6095      0.00000
    448       8.6667      0.00000
    449       8.6793      0.00000
    450       8.7105      0.00000
    451       8.7126      0.00000
    452       8.7477      0.00000
    453       8.7662      0.00000
    454       8.7747      0.00000
    455       8.8406      0.00000
    456       8.8442      0.00000
    457       8.8564      0.00000
    458       8.8648      0.00000
    459       8.9027      0.00000
    460       8.9319      0.00000
    461       8.9387      0.00000
    462       8.9531      0.00000
    463       8.9587      0.00000
    464       8.9797      0.00000
    465       8.9845      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0726      0.00000
    469       9.1147      0.00000
    470       9.1242      0.00000
    471       9.1423      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2354      0.00000
    477       9.2665      0.00000
    478       9.2754      0.00000
    479       9.2886      0.00000
    480       9.3076      0.00000
    481       9.3146      0.00000
    482       9.3202      0.00000
    483       9.3333      0.00000
    484       9.3491      0.00000
    485       9.3669      0.00000
    486       9.3870      0.00000
    487       9.4015      0.00000
    488       9.4267      0.00000
    489       9.4445      0.00000
    490       9.4533      0.00000
    491       9.4637      0.00000
    492       9.4780      0.00000
    493       9.4925      0.00000
    494       9.4995      0.00000
    495       9.5129      0.00000
    496       9.5239      0.00000
    497       9.5358      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5914      0.00000
    501       9.6008      0.00000
    502       9.6254      0.00000
    503       9.6285      0.00000
    504       9.6506      0.00000
    505       9.6632      0.00000
    506       9.6781      0.00000
    507       9.6810      0.00000
    508       9.6951      0.00000
    509       9.7095      0.00000
    510       9.7278      0.00000
    511       9.7354      0.00000
    512       9.7487      0.00000
    513       9.7632      0.00000
    514       9.7814      0.00000
    515       9.8016      0.00000
    516       9.8082      0.00000
    517       9.8148      0.00000
    518       9.8377      0.00000
    519       9.8577      0.00000
    520       9.8622      0.00000
    521       9.8765      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2895      2.00000
      3     -36.2195      2.00000
      4     -36.1659      2.00000
      5     -36.1533      2.00000
      6     -36.1402      2.00000
      7     -36.1021      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8820      2.00000
     11     -35.8569      2.00000
     12     -35.8179      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7309      2.00000
     17     -35.7272      2.00000
     18     -35.7177      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5168      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4224      2.00000
     31     -18.8252      2.00000
     32     -18.6932      2.00000
     33     -18.5559      2.00000
     34     -18.3720      2.00000
     35     -18.3659      2.00000
     36     -18.3258      2.00000
     37     -18.3161      2.00000
     38     -18.2519      2.00000
     39     -18.2408      2.00000
     40     -18.1951      2.00000
     41     -18.1113      2.00000
     42     -18.1038      2.00000
     43     -18.0468      2.00000
     44     -18.0328      2.00000
     45     -18.0092      2.00000
     46     -17.9928      2.00000
     47     -17.9801      2.00000
     48     -17.9107      2.00000
     49     -17.8518      2.00000
     50     -17.6754      2.00000
     51     -17.6454      2.00000
     52     -17.5402      2.00000
     53     -17.5263      2.00000
     54     -17.5074      2.00000
     55     -17.4785      2.00000
     56     -17.4533      2.00000
     57     -17.3909      2.00000
     58     -17.3741      2.00000
     59     -17.3387      2.00000
     60     -17.3294      2.00000
     61     -17.3169      2.00000
     62     -17.3063      2.00000
     63     -17.2877      2.00000
     64     -17.2331      2.00000
     65     -17.2154      2.00000
     66     -17.2070      2.00000
     67     -17.2018      2.00000
     68     -17.1872      2.00000
     69     -17.1788      2.00000
     70     -17.1655      2.00000
     71     -17.1555      2.00000
     72     -17.1455      2.00000
     73     -17.1221      2.00000
     74     -17.1116      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0633      2.00000
     78     -17.0410      2.00000
     79     -17.0374      2.00000
     80     -17.0224      2.00000
     81     -17.0175      2.00000
     82     -17.0094      2.00000
     83     -16.9964      2.00000
     84     -16.9899      2.00000
     85     -16.9804      2.00000
     86     -16.9655      2.00000
     87     -16.9621      2.00000
     88     -16.9555      2.00000
     89     -16.9438      2.00000
     90     -16.9278      2.00000
     91     -16.9192      2.00000
     92     -16.9142      2.00000
     93     -16.8980      2.00000
     94     -16.8933      2.00000
     95     -16.8828      2.00000
     96     -16.8604      2.00000
     97     -16.8543      2.00000
     98     -16.8473      2.00000
     99     -16.8409      2.00000
    100     -16.8229      2.00000
    101     -16.8187      2.00000
    102     -16.8076      2.00000
    103     -16.8066      2.00000
    104     -16.7916      2.00000
    105     -16.7826      2.00000
    106     -16.7726      2.00000
    107     -16.7596      2.00000
    108     -16.7571      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7293      2.00000
    112     -16.7117      2.00000
    113     -16.7062      2.00000
    114     -16.7025      2.00000
    115     -16.6907      2.00000
    116     -16.6893      2.00000
    117     -16.6726      2.00000
    118     -16.6688      2.00000
    119     -16.6483      2.00000
    120     -16.6322      2.00000
    121     -16.6246      2.00000
    122     -16.6195      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5533      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4804      2.00000
    133     -16.4654      2.00000
    134     -16.4344      2.00000
    135     -16.4261      2.00000
    136     -16.4020      2.00000
    137     -16.3945      2.00000
    138     -16.3626      2.00000
    139     -16.3348      2.00000
    140     -15.8681      2.00000
    141     -15.7669      2.00000
    142     -15.7492      2.00000
    143     -15.6697      2.00000
    144     -15.5792      2.00000
    145     -15.5502      2.00000
    146     -15.5240      2.00000
    147     -15.4955      2.00000
    148     -15.4565      2.00000
    149     -15.4054      2.00000
    150     -15.3880      2.00000
    151     -15.3763      2.00000
    152     -15.3670      2.00000
    153     -15.3584      2.00000
    154     -15.3408      2.00000
    155     -15.3011      2.00000
    156     -15.2885      2.00000
    157     -15.2771      2.00000
    158     -15.2447      2.00000
    159     -15.2144      2.00000
    160     -15.2068      2.00000
    161     -15.2010      2.00000
    162     -15.1954      2.00000
    163     -15.1891      2.00000
    164     -15.1796      2.00000
    165     -15.1726      2.00000
    166     -15.1666      2.00000
    167     -15.1489      2.00000
    168     -15.1383      2.00000
    169     -15.1081      2.00000
    170     -15.0942      2.00000
    171     -15.0768      2.00000
    172     -15.0680      2.00000
    173     -15.0487      2.00000
    174     -15.0399      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9952      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9546      2.00000
    181     -14.9346      2.00000
    182     -14.9213      2.00000
    183     -14.9104      2.00000
    184     -14.8946      2.00000
    185     -14.8812      2.00000
    186     -14.8669      2.00000
    187     -14.8556      2.00000
    188     -14.8454      2.00000
    189     -14.8254      2.00000
    190     -14.8200      2.00000
    191     -14.7906      2.00000
    192     -14.7663      2.00000
    193     -14.7539      2.00000
    194     -14.7356      2.00000
    195     -14.7221      2.00000
    196     -14.5561      2.00000
    197     -14.5296      2.00000
    198     -14.4524      2.00000
    199      -6.5139      2.00000
    200      -5.4248      2.00000
    201      -5.3367      2.00000
    202      -5.2472      2.00000
    203      -5.0852      2.00000
    204      -5.0774      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9519      2.00000
    208      -4.9303      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7447      2.00000
    213      -4.6976      2.00000
    214      -4.6772      2.00000
    215      -4.6642      2.00000
    216      -4.6013      2.00000
    217      -4.5333      2.00000
    218      -3.7210      2.00000
    219      -3.4758      2.00000
    220      -3.3787      2.00000
    221      -3.2578      2.00000
    222      -3.2068      2.00000
    223      -3.1524      2.00000
    224      -3.1338      2.00000
    225      -3.1082      2.00000
    226      -3.0919      2.00000
    227      -3.0595      2.00000
    228      -3.0141      2.00000
    229      -3.0015      2.00000
    230      -2.9587      2.00000
    231      -2.9580      2.00000
    232      -2.9464      2.00000
    233      -2.9352      2.00000
    234      -2.9009      2.00000
    235      -2.8542      2.00000
    236      -2.8343      2.00000
    237      -2.7934      2.00000
    238      -2.7721      2.00000
    239      -2.7683      2.00000
    240      -2.7374      2.00000
    241      -2.7281      2.00000
    242      -2.7205      2.00000
    243      -2.7047      2.00000
    244      -2.6969      2.00000
    245      -2.6901      2.00000
    246      -2.6691      2.00000
    247      -2.6449      2.00000
    248      -2.6329      2.00000
    249      -2.6212      2.00000
    250      -2.5905      2.00000
    251      -2.5827      2.00000
    252      -2.5790      2.00000
    253      -2.5651      2.00000
    254      -2.5312      2.00000
    255      -2.5112      2.00000
    256      -2.4879      2.00000
    257      -2.4800      2.00000
    258      -2.4429      2.00000
    259      -2.4160      2.00000
    260      -2.3914      2.00000
    261      -2.3870      2.00000
    262      -2.3726      2.00000
    263      -2.3425      2.00000
    264      -2.3329      2.00000
    265      -2.2914      2.00000
    266      -2.2822      2.00000
    267      -2.2519      2.00000
    268      -2.2169      2.00000
    269      -2.2003      2.00000
    270      -2.1876      2.00000
    271      -2.1747      2.00000
    272      -2.1474      2.00000
    273      -2.1197      2.00000
    274      -2.0805      2.00000
    275      -2.0222      2.00000
    276      -1.9389      2.00000
    277      -1.6217      2.00000
    278      -1.4943      2.00000
    279      -1.2230      2.00000
    280      -1.1474      2.00000
    281      -1.0901      2.00000
    282      -1.0393      2.00000
    283      -1.0054      2.00000
    284      -0.9906      2.00000
    285      -0.9597      2.00000
    286      -0.8687      2.00000
    287      -0.8514      2.00000
    288      -0.8395      2.00000
    289      -0.8087      2.00000
    290      -0.7831      2.00000
    291      -0.7706      2.00000
    292      -0.7426      2.00000
    293      -0.7332      2.00000
    294      -0.7199      2.00000
    295      -0.6920      2.00000
    296      -0.6827      2.00000
    297      -0.6750      2.00000
    298      -0.6385      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5859      2.00000
    302      -0.5583      2.00000
    303      -0.5511      2.00000
    304      -0.5454      2.00000
    305      -0.5311      2.00000
    306      -0.4899      2.00000
    307      -0.4631      2.00000
    308      -0.4589      2.00000
    309      -0.4456      2.00000
    310      -0.4261      2.00000
    311      -0.4050      2.00000
    312      -0.3797      2.00000
    313      -0.3686      2.00000
    314      -0.3640      2.00000
    315      -0.3450      2.00000
    316      -0.3342      2.00000
    317      -0.3062      2.00000
    318      -0.3017      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2308      2.00000
    324      -0.2241      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1806      2.00000
    328      -0.1649      2.00000
    329      -0.1571      2.00000
    330      -0.1339      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0854      2.00000
    334      -0.0745      2.00000
    335      -0.0521      2.00000
    336      -0.0245      2.00000
    337       0.0014      2.00000
    338       0.0100      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0618      2.00000
    342       0.0764      2.00000
    343       0.0858      2.00000
    344       0.1215      2.00000
    345       0.1514      2.00000
    346       0.1754      2.00000
    347       0.2049      2.00000
    348       0.2140      2.00000
    349       0.2278      2.00000
    350       0.2343      2.00000
    351       0.2588      2.00000
    352       0.2793      2.00000
    353       0.3040      2.00000
    354       0.3310      2.00000
    355       0.3459      2.00000
    356       0.3789      2.00000
    357       0.4110      2.00000
    358       0.4224      2.00000
    359       0.4616      2.00000
    360       0.4754      2.00000
    361       0.4897      2.00000
    362       0.5317      2.00000
    363       0.5475      2.00000
    364       0.5585      2.00000
    365       0.6526      2.00000
    366       0.6721      2.00000
    367       0.6820      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7524      2.00000
    371       0.8307      2.00000
    372       0.8583      2.00000
    373       0.9075      2.00000
    374       0.9214      2.00000
    375       0.9740      2.00000
    376       1.0083      2.00000
    377       1.0134      2.00000
    378       1.0465      2.00000
    379       1.0545      2.00000
    380       1.0907      2.00000
    381       1.1056      2.00000
    382       1.1156      2.00000
    383       1.1586      2.00000
    384       1.1644      2.00000
    385       1.1918      2.00000
    386       1.2001      2.00000
    387       1.2205      2.00000
    388       1.2373      2.00000
    389       1.2526      2.00000
    390       1.2655      2.00000
    391       1.2730      2.00000
    392       1.2868      2.00000
    393       1.2898      2.00000
    394       1.3202      2.00000
    395       1.3375      2.00000
    396       1.3474      2.00000
    397       1.3681      2.00000
    398       1.3764      2.00000
    399       1.3993      2.00000
    400       1.4018      2.00000
    401       1.4154      2.00000
    402       1.4329      2.00000
    403       1.4437      2.00000
    404       1.4713      2.00000
    405       1.4723      2.00000
    406       1.4828      2.00000
    407       1.4986      2.00000
    408       1.5102      2.00000
    409       1.5139      2.00000
    410       1.5445      2.00000
    411       1.5522      2.00000
    412       1.5702      2.00000
    413       1.6003      2.00000
    414       1.6129      2.00000
    415       1.6147      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6523      2.00000
    419       1.6952      2.00000
    420       1.6988      2.00000
    421       1.7153      2.00000
    422       1.7462      2.00000
    423       1.7667      2.00000
    424       1.7867      2.00000
    425       1.8005      2.00000
    426       1.8229      2.00000
    427       1.8316      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9682      2.00000
    431       1.9919      2.00000
    432       2.0464      2.00000
    433       7.2478      0.00000
    434       7.9438      0.00000
    435       8.0073      0.00000
    436       8.0740      0.00000
    437       8.0805      0.00000
    438       8.1598      0.00000
    439       8.2339      0.00000
    440       8.3522      0.00000
    441       8.4046      0.00000
    442       8.4401      0.00000
    443       8.4730      0.00000
    444       8.5153      0.00000
    445       8.5720      0.00000
    446       8.5956      0.00000
    447       8.6135      0.00000
    448       8.6284      0.00000
    449       8.6625      0.00000
    450       8.6708      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7689      0.00000
    454       8.7997      0.00000
    455       8.8184      0.00000
    456       8.8278      0.00000
    457       8.8636      0.00000
    458       8.8867      0.00000
    459       8.9080      0.00000
    460       8.9118      0.00000
    461       8.9508      0.00000
    462       8.9831      0.00000
    463       8.9978      0.00000
    464       9.0045      0.00000
    465       9.0309      0.00000
    466       9.0443      0.00000
    467       9.0736      0.00000
    468       9.0912      0.00000
    469       9.1081      0.00000
    470       9.1238      0.00000
    471       9.1478      0.00000
    472       9.1635      0.00000
    473       9.1791      0.00000
    474       9.2037      0.00000
    475       9.2173      0.00000
    476       9.2293      0.00000
    477       9.2361      0.00000
    478       9.2573      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3304      0.00000
    484       9.3390      0.00000
    485       9.3644      0.00000
    486       9.3741      0.00000
    487       9.3968      0.00000
    488       9.4034      0.00000
    489       9.4138      0.00000
    490       9.4199      0.00000
    491       9.4378      0.00000
    492       9.4423      0.00000
    493       9.4640      0.00000
    494       9.4767      0.00000
    495       9.4994      0.00000
    496       9.5113      0.00000
    497       9.5280      0.00000
    498       9.5373      0.00000
    499       9.5515      0.00000
    500       9.5680      0.00000
    501       9.5758      0.00000
    502       9.6006      0.00000
    503       9.6070      0.00000
    504       9.6158      0.00000
    505       9.6239      0.00000
    506       9.6373      0.00000
    507       9.6431      0.00000
    508       9.6602      0.00000
    509       9.6775      0.00000
    510       9.6862      0.00000
    511       9.7047      0.00000
    512       9.7113      0.00000
    513       9.7122      0.00000
    514       9.7341      0.00000
    515       9.7675      0.00000
    516       9.7840      0.00000
    517       9.8065      0.00000
    518       9.8197      0.00000
    519       9.8406      0.00000
    520       9.8518      0.00000
    521       9.8552      0.00000
    522       9.8816      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2895      2.00000
      3     -36.2195      2.00000
      4     -36.1659      2.00000
      5     -36.1533      2.00000
      6     -36.1402      2.00000
      7     -36.1021      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8820      2.00000
     11     -35.8569      2.00000
     12     -35.8179      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7309      2.00000
     17     -35.7272      2.00000
     18     -35.7177      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5168      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4224      2.00000
     31     -18.8324      2.00000
     32     -18.6501      2.00000
     33     -18.5984      2.00000
     34     -18.3744      2.00000
     35     -18.3610      2.00000
     36     -18.3267      2.00000
     37     -18.3083      2.00000
     38     -18.2620      2.00000
     39     -18.2258      2.00000
     40     -18.2076      2.00000
     41     -18.1161      2.00000
     42     -18.1028      2.00000
     43     -18.0395      2.00000
     44     -18.0282      2.00000
     45     -18.0159      2.00000
     46     -17.9927      2.00000
     47     -17.9834      2.00000
     48     -17.9154      2.00000
     49     -17.8493      2.00000
     50     -17.6553      2.00000
     51     -17.6285      2.00000
     52     -17.5730      2.00000
     53     -17.5254      2.00000
     54     -17.4876      2.00000
     55     -17.4680      2.00000
     56     -17.4348      2.00000
     57     -17.4218      2.00000
     58     -17.3938      2.00000
     59     -17.3579      2.00000
     60     -17.3321      2.00000
     61     -17.3150      2.00000
     62     -17.2999      2.00000
     63     -17.2686      2.00000
     64     -17.2222      2.00000
     65     -17.2203      2.00000
     66     -17.2129      2.00000
     67     -17.2090      2.00000
     68     -17.1933      2.00000
     69     -17.1835      2.00000
     70     -17.1695      2.00000
     71     -17.1638      2.00000
     72     -17.1320      2.00000
     73     -17.1201      2.00000
     74     -17.1020      2.00000
     75     -17.0788      2.00000
     76     -17.0690      2.00000
     77     -17.0560      2.00000
     78     -17.0443      2.00000
     79     -17.0352      2.00000
     80     -17.0261      2.00000
     81     -17.0133      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9864      2.00000
     85     -16.9746      2.00000
     86     -16.9687      2.00000
     87     -16.9647      2.00000
     88     -16.9601      2.00000
     89     -16.9519      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9116      2.00000
     93     -16.8929      2.00000
     94     -16.8859      2.00000
     95     -16.8774      2.00000
     96     -16.8649      2.00000
     97     -16.8543      2.00000
     98     -16.8436      2.00000
     99     -16.8420      2.00000
    100     -16.8254      2.00000
    101     -16.8212      2.00000
    102     -16.8125      2.00000
    103     -16.7909      2.00000
    104     -16.7890      2.00000
    105     -16.7849      2.00000
    106     -16.7761      2.00000
    107     -16.7670      2.00000
    108     -16.7547      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6791      2.00000
    118     -16.6600      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6258      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5925      2.00000
    125     -16.5763      2.00000
    126     -16.5680      2.00000
    127     -16.5641      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5369      2.00000
    131     -16.5272      2.00000
    132     -16.4889      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4292      2.00000
    136     -16.3988      2.00000
    137     -16.3953      2.00000
    138     -16.3616      2.00000
    139     -16.3344      2.00000
    140     -15.8634      2.00000
    141     -15.7604      2.00000
    142     -15.7298      2.00000
    143     -15.6879      2.00000
    144     -15.5952      2.00000
    145     -15.5601      2.00000
    146     -15.5348      2.00000
    147     -15.4962      2.00000
    148     -15.4375      2.00000
    149     -15.4075      2.00000
    150     -15.3928      2.00000
    151     -15.3820      2.00000
    152     -15.3757      2.00000
    153     -15.3470      2.00000
    154     -15.3276      2.00000
    155     -15.3160      2.00000
    156     -15.2866      2.00000
    157     -15.2666      2.00000
    158     -15.2390      2.00000
    159     -15.2212      2.00000
    160     -15.2135      2.00000
    161     -15.1977      2.00000
    162     -15.1950      2.00000
    163     -15.1835      2.00000
    164     -15.1777      2.00000
    165     -15.1732      2.00000
    166     -15.1613      2.00000
    167     -15.1578      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0960      2.00000
    171     -15.0762      2.00000
    172     -15.0675      2.00000
    173     -15.0472      2.00000
    174     -15.0398      2.00000
    175     -15.0260      2.00000
    176     -15.0036      2.00000
    177     -14.9978      2.00000
    178     -14.9894      2.00000
    179     -14.9744      2.00000
    180     -14.9583      2.00000
    181     -14.9336      2.00000
    182     -14.9226      2.00000
    183     -14.9102      2.00000
    184     -14.8922      2.00000
    185     -14.8877      2.00000
    186     -14.8659      2.00000
    187     -14.8547      2.00000
    188     -14.8397      2.00000
    189     -14.8287      2.00000
    190     -14.8205      2.00000
    191     -14.7891      2.00000
    192     -14.7636      2.00000
    193     -14.7570      2.00000
    194     -14.7352      2.00000
    195     -14.7230      2.00000
    196     -14.5564      2.00000
    197     -14.5293      2.00000
    198     -14.4525      2.00000
    199      -6.5118      2.00000
    200      -5.4230      2.00000
    201      -5.3089      2.00000
    202      -5.2917      2.00000
    203      -5.0867      2.00000
    204      -5.0734      2.00000
    205      -4.9864      2.00000
    206      -4.9622      2.00000
    207      -4.9568      2.00000
    208      -4.9353      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7026      2.00000
    214      -4.6738      2.00000
    215      -4.6636      2.00000
    216      -4.6018      2.00000
    217      -4.5340      2.00000
    218      -3.6663      2.00000
    219      -3.4851      2.00000
    220      -3.4004      2.00000
    221      -3.2741      2.00000
    222      -3.2479      2.00000
    223      -3.1942      2.00000
    224      -3.1388      2.00000
    225      -3.0889      2.00000
    226      -3.0675      2.00000
    227      -3.0470      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9726      2.00000
    231      -2.9640      2.00000
    232      -2.9566      2.00000
    233      -2.9179      2.00000
    234      -2.9074      2.00000
    235      -2.8599      2.00000
    236      -2.8251      2.00000
    237      -2.7994      2.00000
    238      -2.7907      2.00000
    239      -2.7662      2.00000
    240      -2.7353      2.00000
    241      -2.7274      2.00000
    242      -2.7202      2.00000
    243      -2.7104      2.00000
    244      -2.6989      2.00000
    245      -2.6899      2.00000
    246      -2.6844      2.00000
    247      -2.6486      2.00000
    248      -2.6227      2.00000
    249      -2.6168      2.00000
    250      -2.5873      2.00000
    251      -2.5740      2.00000
    252      -2.5669      2.00000
    253      -2.5528      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4924      2.00000
    257      -2.4748      2.00000
    258      -2.4437      2.00000
    259      -2.4170      2.00000
    260      -2.3872      2.00000
    261      -2.3834      2.00000
    262      -2.3712      2.00000
    263      -2.3416      2.00000
    264      -2.3274      2.00000
    265      -2.3068      2.00000
    266      -2.2812      2.00000
    267      -2.2496      2.00000
    268      -2.2169      2.00000
    269      -2.1974      2.00000
    270      -2.1834      2.00000
    271      -2.1749      2.00000
    272      -2.1430      2.00000
    273      -2.1216      2.00000
    274      -2.0831      2.00000
    275      -2.0193      2.00000
    276      -1.9406      2.00000
    277      -1.6217      2.00000
    278      -1.4519      2.00000
    279      -1.2247      2.00000
    280      -1.1652      2.00000
    281      -1.0979      2.00000
    282      -1.0682      2.00000
    283      -0.9974      2.00000
    284      -0.9886      2.00000
    285      -0.9581      2.00000
    286      -0.8746      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7681      2.00000
    292      -0.7443      2.00000
    293      -0.7383      2.00000
    294      -0.7248      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6428      2.00000
    299      -0.6315      2.00000
    300      -0.6210      2.00000
    301      -0.5989      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5370      2.00000
    306      -0.4924      2.00000
    307      -0.4773      2.00000
    308      -0.4511      2.00000
    309      -0.4488      2.00000
    310      -0.4217      2.00000
    311      -0.3905      2.00000
    312      -0.3858      2.00000
    313      -0.3802      2.00000
    314      -0.3624      2.00000
    315      -0.3389      2.00000
    316      -0.3224      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2780      2.00000
    321      -0.2678      2.00000
    322      -0.2417      2.00000
    323      -0.2352      2.00000
    324      -0.2253      2.00000
    325      -0.2127      2.00000
    326      -0.2045      2.00000
    327      -0.1800      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1172      2.00000
    332      -0.1146      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0156      2.00000
    337      -0.0057      2.00000
    338       0.0140      2.00000
    339       0.0206      2.00000
    340       0.0499      2.00000
    341       0.0646      2.00000
    342       0.0731      2.00000
    343       0.0777      2.00000
    344       0.1373      2.00000
    345       0.1548      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2078      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3060      2.00000
    354       0.3354      2.00000
    355       0.3416      2.00000
    356       0.3847      2.00000
    357       0.4054      2.00000
    358       0.4308      2.00000
    359       0.4496      2.00000
    360       0.4805      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5512      2.00000
    364       0.5607      2.00000
    365       0.6520      2.00000
    366       0.6812      2.00000
    367       0.6981      2.00000
    368       0.7097      2.00000
    369       0.7252      2.00000
    370       0.7507      2.00000
    371       0.8320      2.00000
    372       0.8604      2.00000
    373       0.9081      2.00000
    374       0.9502      2.00000
    375       0.9540      2.00000
    376       1.0011      2.00000
    377       1.0067      2.00000
    378       1.0404      2.00000
    379       1.0579      2.00000
    380       1.0909      2.00000
    381       1.1037      2.00000
    382       1.1286      2.00000
    383       1.1426      2.00000
    384       1.1506      2.00000
    385       1.1784      2.00000
    386       1.2150      2.00000
    387       1.2196      2.00000
    388       1.2437      2.00000
    389       1.2475      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3034      2.00000
    394       1.3266      2.00000
    395       1.3345      2.00000
    396       1.3467      2.00000
    397       1.3740      2.00000
    398       1.3792      2.00000
    399       1.3873      2.00000
    400       1.4129      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4542      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4949      2.00000
    408       1.5079      2.00000
    409       1.5208      2.00000
    410       1.5350      2.00000
    411       1.5560      2.00000
    412       1.5806      2.00000
    413       1.5917      2.00000
    414       1.6093      2.00000
    415       1.6219      2.00000
    416       1.6272      2.00000
    417       1.6465      2.00000
    418       1.6647      2.00000
    419       1.6873      2.00000
    420       1.7055      2.00000
    421       1.7220      2.00000
    422       1.7475      2.00000
    423       1.7621      2.00000
    424       1.7877      2.00000
    425       1.8039      2.00000
    426       1.8224      2.00000
    427       1.8329      2.00000
    428       1.8772      2.00000
    429       1.9333      2.00000
    430       1.9685      2.00000
    431       1.9902      2.00000
    432       2.0455      2.00000
    433       7.2550      0.00000
    434       7.8714      0.00000
    435       8.0152      0.00000
    436       8.0959      0.00000
    437       8.1033      0.00000
    438       8.1423      0.00000
    439       8.2889      0.00000
    440       8.3781      0.00000
    441       8.3864      0.00000
    442       8.4404      0.00000
    443       8.4653      0.00000
    444       8.5055      0.00000
    445       8.5342      0.00000
    446       8.5802      0.00000
    447       8.6313      0.00000
    448       8.6460      0.00000
    449       8.6792      0.00000
    450       8.7106      0.00000
    451       8.7436      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7794      0.00000
    455       8.8205      0.00000
    456       8.8411      0.00000
    457       8.8725      0.00000
    458       8.8906      0.00000
    459       8.9155      0.00000
    460       8.9221      0.00000
    461       8.9393      0.00000
    462       8.9469      0.00000
    463       8.9897      0.00000
    464       9.0087      0.00000
    465       9.0363      0.00000
    466       9.0370      0.00000
    467       9.0613      0.00000
    468       9.0833      0.00000
    469       9.1058      0.00000
    470       9.1245      0.00000
    471       9.1388      0.00000
    472       9.1456      0.00000
    473       9.1654      0.00000
    474       9.1805      0.00000
    475       9.1957      0.00000
    476       9.2184      0.00000
    477       9.2286      0.00000
    478       9.2503      0.00000
    479       9.2734      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3061      0.00000
    483       9.3274      0.00000
    484       9.3425      0.00000
    485       9.3602      0.00000
    486       9.3647      0.00000
    487       9.3811      0.00000
    488       9.3837      0.00000
    489       9.4039      0.00000
    490       9.4218      0.00000
    491       9.4385      0.00000
    492       9.4462      0.00000
    493       9.4638      0.00000
    494       9.4953      0.00000
    495       9.5051      0.00000
    496       9.5207      0.00000
    497       9.5279      0.00000
    498       9.5547      0.00000
    499       9.5557      0.00000
    500       9.5617      0.00000
    501       9.5766      0.00000
    502       9.5910      0.00000
    503       9.5968      0.00000
    504       9.6130      0.00000
    505       9.6268      0.00000
    506       9.6336      0.00000
    507       9.6399      0.00000
    508       9.6521      0.00000
    509       9.6709      0.00000
    510       9.6926      0.00000
    511       9.6948      0.00000
    512       9.7172      0.00000
    513       9.7236      0.00000
    514       9.7419      0.00000
    515       9.7574      0.00000
    516       9.7729      0.00000
    517       9.8143      0.00000
    518       9.8262      0.00000
    519       9.8446      0.00000
    520       9.8590      0.00000
    521       9.8604      0.00000
    522       9.8845      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4162      2.00000
      2     -36.2895      2.00000
      3     -36.2195      2.00000
      4     -36.1659      2.00000
      5     -36.1533      2.00000
      6     -36.1402      2.00000
      7     -36.1021      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8820      2.00000
     11     -35.8569      2.00000
     12     -35.8179      2.00000
     13     -35.7717      2.00000
     14     -35.7566      2.00000
     15     -35.7470      2.00000
     16     -35.7309      2.00000
     17     -35.7272      2.00000
     18     -35.7177      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5364      2.00000
     24     -35.5283      2.00000
     25     -35.5168      2.00000
     26     -35.4989      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4224      2.00000
     31     -18.8094      2.00000
     32     -18.6550      2.00000
     33     -18.6136      2.00000
     34     -18.3792      2.00000
     35     -18.3697      2.00000
     36     -18.3342      2.00000
     37     -18.2939      2.00000
     38     -18.2693      2.00000
     39     -18.2380      2.00000
     40     -18.2054      2.00000
     41     -18.1133      2.00000
     42     -18.1005      2.00000
     43     -18.0398      2.00000
     44     -18.0371      2.00000
     45     -18.0174      2.00000
     46     -17.9969      2.00000
     47     -17.9775      2.00000
     48     -17.9080      2.00000
     49     -17.8508      2.00000
     50     -17.6717      2.00000
     51     -17.5784      2.00000
     52     -17.5540      2.00000
     53     -17.5281      2.00000
     54     -17.5202      2.00000
     55     -17.4828      2.00000
     56     -17.4123      2.00000
     57     -17.3968      2.00000
     58     -17.3755      2.00000
     59     -17.3511      2.00000
     60     -17.3343      2.00000
     61     -17.3182      2.00000
     62     -17.3140      2.00000
     63     -17.2882      2.00000
     64     -17.2380      2.00000
     65     -17.2145      2.00000
     66     -17.2133      2.00000
     67     -17.2065      2.00000
     68     -17.1910      2.00000
     69     -17.1753      2.00000
     70     -17.1745      2.00000
     71     -17.1614      2.00000
     72     -17.1376      2.00000
     73     -17.1262      2.00000
     74     -17.1117      2.00000
     75     -17.0856      2.00000
     76     -17.0735      2.00000
     77     -17.0635      2.00000
     78     -17.0414      2.00000
     79     -17.0350      2.00000
     80     -17.0213      2.00000
     81     -17.0142      2.00000
     82     -17.0092      2.00000
     83     -16.9979      2.00000
     84     -16.9824      2.00000
     85     -16.9715      2.00000
     86     -16.9650      2.00000
     87     -16.9541      2.00000
     88     -16.9535      2.00000
     89     -16.9466      2.00000
     90     -16.9292      2.00000
     91     -16.9236      2.00000
     92     -16.9157      2.00000
     93     -16.9023      2.00000
     94     -16.8946      2.00000
     95     -16.8844      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8281      2.00000
    101     -16.8212      2.00000
    102     -16.8037      2.00000
    103     -16.7922      2.00000
    104     -16.7859      2.00000
    105     -16.7788      2.00000
    106     -16.7749      2.00000
    107     -16.7682      2.00000
    108     -16.7633      2.00000
    109     -16.7419      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7175      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6974      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6698      2.00000
    119     -16.6488      2.00000
    120     -16.6394      2.00000
    121     -16.6226      2.00000
    122     -16.6145      2.00000
    123     -16.5956      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5693      2.00000
    127     -16.5643      2.00000
    128     -16.5497      2.00000
    129     -16.5433      2.00000
    130     -16.5395      2.00000
    131     -16.5307      2.00000
    132     -16.4827      2.00000
    133     -16.4662      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3988      2.00000
    137     -16.3980      2.00000
    138     -16.3629      2.00000
    139     -16.3337      2.00000
    140     -15.8847      2.00000
    141     -15.7436      2.00000
    142     -15.7261      2.00000
    143     -15.6799      2.00000
    144     -15.5909      2.00000
    145     -15.5608      2.00000
    146     -15.5462      2.00000
    147     -15.4760      2.00000
    148     -15.4550      2.00000
    149     -15.4097      2.00000
    150     -15.4082      2.00000
    151     -15.3687      2.00000
    152     -15.3573      2.00000
    153     -15.3433      2.00000
    154     -15.3336      2.00000
    155     -15.3220      2.00000
    156     -15.2898      2.00000
    157     -15.2737      2.00000
    158     -15.2403      2.00000
    159     -15.2180      2.00000
    160     -15.2069      2.00000
    161     -15.2022      2.00000
    162     -15.1955      2.00000
    163     -15.1896      2.00000
    164     -15.1744      2.00000
    165     -15.1702      2.00000
    166     -15.1662      2.00000
    167     -15.1608      2.00000
    168     -15.1311      2.00000
    169     -15.1098      2.00000
    170     -15.0927      2.00000
    171     -15.0818      2.00000
    172     -15.0686      2.00000
    173     -15.0468      2.00000
    174     -15.0420      2.00000
    175     -15.0240      2.00000
    176     -15.0072      2.00000
    177     -14.9963      2.00000
    178     -14.9826      2.00000
    179     -14.9771      2.00000
    180     -14.9578      2.00000
    181     -14.9339      2.00000
    182     -14.9207      2.00000
    183     -14.9133      2.00000
    184     -14.8894      2.00000
    185     -14.8865      2.00000
    186     -14.8638      2.00000
    187     -14.8564      2.00000
    188     -14.8455      2.00000
    189     -14.8251      2.00000
    190     -14.8196      2.00000
    191     -14.7905      2.00000
    192     -14.7664      2.00000
    193     -14.7549      2.00000
    194     -14.7357      2.00000
    195     -14.7239      2.00000
    196     -14.5557      2.00000
    197     -14.5287      2.00000
    198     -14.4529      2.00000
    199      -6.5067      2.00000
    200      -5.4324      2.00000
    201      -5.3413      2.00000
    202      -5.2442      2.00000
    203      -5.0811      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9709      2.00000
    207      -4.9645      2.00000
    208      -4.9329      2.00000
    209      -4.8773      2.00000
    210      -4.7978      2.00000
    211      -4.7913      2.00000
    212      -4.7478      2.00000
    213      -4.7070      2.00000
    214      -4.6738      2.00000
    215      -4.6595      2.00000
    216      -4.5992      2.00000
    217      -4.5349      2.00000
    218      -3.6670      2.00000
    219      -3.4420      2.00000
    220      -3.3964      2.00000
    221      -3.2772      2.00000
    222      -3.2399      2.00000
    223      -3.1622      2.00000
    224      -3.1059      2.00000
    225      -3.1002      2.00000
    226      -3.0810      2.00000
    227      -3.0777      2.00000
    228      -3.0130      2.00000
    229      -2.9962      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9270      2.00000
    233      -2.9177      2.00000
    234      -2.9018      2.00000
    235      -2.8662      2.00000
    236      -2.8280      2.00000
    237      -2.8142      2.00000
    238      -2.7822      2.00000
    239      -2.7604      2.00000
    240      -2.7477      2.00000
    241      -2.7459      2.00000
    242      -2.7258      2.00000
    243      -2.7151      2.00000
    244      -2.7043      2.00000
    245      -2.6957      2.00000
    246      -2.6678      2.00000
    247      -2.6600      2.00000
    248      -2.6310      2.00000
    249      -2.6142      2.00000
    250      -2.5917      2.00000
    251      -2.5784      2.00000
    252      -2.5637      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4897      2.00000
    257      -2.4759      2.00000
    258      -2.4406      2.00000
    259      -2.4140      2.00000
    260      -2.3972      2.00000
    261      -2.3855      2.00000
    262      -2.3738      2.00000
    263      -2.3400      2.00000
    264      -2.3343      2.00000
    265      -2.2972      2.00000
    266      -2.2811      2.00000
    267      -2.2521      2.00000
    268      -2.2209      2.00000
    269      -2.2017      2.00000
    270      -2.1847      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1191      2.00000
    274      -2.0783      2.00000
    275      -2.0166      2.00000
    276      -1.9394      2.00000
    277      -1.6228      2.00000
    278      -1.5203      2.00000
    279      -1.2279      2.00000
    280      -1.1340      2.00000
    281      -1.0894      2.00000
    282      -1.0426      2.00000
    283      -0.9771      2.00000
    284      -0.9694      2.00000
    285      -0.9536      2.00000
    286      -0.9080      2.00000
    287      -0.8691      2.00000
    288      -0.8210      2.00000
    289      -0.8049      2.00000
    290      -0.7868      2.00000
    291      -0.7673      2.00000
    292      -0.7618      2.00000
    293      -0.7216      2.00000
    294      -0.7157      2.00000
    295      -0.6950      2.00000
    296      -0.6835      2.00000
    297      -0.6751      2.00000
    298      -0.6498      2.00000
    299      -0.6287      2.00000
    300      -0.6229      2.00000
    301      -0.6090      2.00000
    302      -0.5574      2.00000
    303      -0.5486      2.00000
    304      -0.5362      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4694      2.00000
    308      -0.4572      2.00000
    309      -0.4454      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3798      2.00000
    313      -0.3751      2.00000
    314      -0.3577      2.00000
    315      -0.3475      2.00000
    316      -0.3203      2.00000
    317      -0.3100      2.00000
    318      -0.2966      2.00000
    319      -0.2886      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2493      2.00000
    323      -0.2381      2.00000
    324      -0.2245      2.00000
    325      -0.2140      2.00000
    326      -0.2080      2.00000
    327      -0.1795      2.00000
    328      -0.1667      2.00000
    329      -0.1396      2.00000
    330      -0.1296      2.00000
    331      -0.1235      2.00000
    332      -0.1129      2.00000
    333      -0.0878      2.00000
    334      -0.0642      2.00000
    335      -0.0591      2.00000
    336      -0.0130      2.00000
    337       0.0061      2.00000
    338       0.0109      2.00000
    339       0.0271      2.00000
    340       0.0477      2.00000
    341       0.0756      2.00000
    342       0.0817      2.00000
    343       0.0871      2.00000
    344       0.1211      2.00000
    345       0.1591      2.00000
    346       0.1679      2.00000
    347       0.1991      2.00000
    348       0.2142      2.00000
    349       0.2221      2.00000
    350       0.2428      2.00000
    351       0.2527      2.00000
    352       0.2793      2.00000
    353       0.3026      2.00000
    354       0.3361      2.00000
    355       0.3483      2.00000
    356       0.3844      2.00000
    357       0.4065      2.00000
    358       0.4242      2.00000
    359       0.4551      2.00000
    360       0.4771      2.00000
    361       0.4923      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6507      2.00000
    366       0.6547      2.00000
    367       0.6801      2.00000
    368       0.7068      2.00000
    369       0.7232      2.00000
    370       0.8070      2.00000
    371       0.8271      2.00000
    372       0.8679      2.00000
    373       0.9088      2.00000
    374       0.9187      2.00000
    375       0.9555      2.00000
    376       0.9969      2.00000
    377       1.0220      2.00000
    378       1.0469      2.00000
    379       1.0507      2.00000
    380       1.0760      2.00000
    381       1.0879      2.00000
    382       1.1045      2.00000
    383       1.1460      2.00000
    384       1.1726      2.00000
    385       1.1961      2.00000
    386       1.2091      2.00000
    387       1.2252      2.00000
    388       1.2422      2.00000
    389       1.2487      2.00000
    390       1.2572      2.00000
    391       1.2731      2.00000
    392       1.2825      2.00000
    393       1.2934      2.00000
    394       1.3268      2.00000
    395       1.3403      2.00000
    396       1.3479      2.00000
    397       1.3739      2.00000
    398       1.3935      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4173      2.00000
    402       1.4313      2.00000
    403       1.4332      2.00000
    404       1.4649      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5094      2.00000
    408       1.5146      2.00000
    409       1.5226      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5745      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6162      2.00000
    416       1.6249      2.00000
    417       1.6462      2.00000
    418       1.6658      2.00000
    419       1.6925      2.00000
    420       1.7006      2.00000
    421       1.7143      2.00000
    422       1.7373      2.00000
    423       1.7666      2.00000
    424       1.7812      2.00000
    425       1.8054      2.00000
    426       1.8217      2.00000
    427       1.8391      2.00000
    428       1.8723      2.00000
    429       1.9342      2.00000
    430       1.9685      2.00000
    431       1.9919      2.00000
    432       2.0458      2.00000
    433       7.2102      0.00000
    434       7.9337      0.00000
    435       7.9908      0.00000
    436       8.0605      0.00000
    437       8.1166      0.00000
    438       8.1381      0.00000
    439       8.2739      0.00000
    440       8.3360      0.00000
    441       8.4031      0.00000
    442       8.4706      0.00000
    443       8.4896      0.00000
    444       8.5118      0.00000
    445       8.5642      0.00000
    446       8.6005      0.00000
    447       8.6094      0.00000
    448       8.6370      0.00000
    449       8.6661      0.00000
    450       8.6947      0.00000
    451       8.7138      0.00000
    452       8.7407      0.00000
    453       8.7697      0.00000
    454       8.7991      0.00000
    455       8.8268      0.00000
    456       8.8436      0.00000
    457       8.8553      0.00000
    458       8.8785      0.00000
    459       8.8989      0.00000
    460       8.9439      0.00000
    461       8.9581      0.00000
    462       8.9749      0.00000
    463       8.9953      0.00000
    464       9.0165      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0553      0.00000
    468       9.0965      0.00000
    469       9.1131      0.00000
    470       9.1417      0.00000
    471       9.1502      0.00000
    472       9.1636      0.00000
    473       9.1877      0.00000
    474       9.1983      0.00000
    475       9.2145      0.00000
    476       9.2247      0.00000
    477       9.2353      0.00000
    478       9.2408      0.00000
    479       9.2555      0.00000
    480       9.2644      0.00000
    481       9.2968      0.00000
    482       9.3082      0.00000
    483       9.3349      0.00000
    484       9.3445      0.00000
    485       9.3581      0.00000
    486       9.3677      0.00000
    487       9.3736      0.00000
    488       9.3888      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4319      0.00000
    492       9.4350      0.00000
    493       9.4655      0.00000
    494       9.4769      0.00000
    495       9.4937      0.00000
    496       9.5217      0.00000
    497       9.5391      0.00000
    498       9.5495      0.00000
    499       9.5684      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5983      0.00000
    503       9.6021      0.00000
    504       9.6151      0.00000
    505       9.6272      0.00000
    506       9.6482      0.00000
    507       9.6566      0.00000
    508       9.6637      0.00000
    509       9.6857      0.00000
    510       9.7006      0.00000
    511       9.7064      0.00000
    512       9.7165      0.00000
    513       9.7228      0.00000
    514       9.7407      0.00000
    515       9.7624      0.00000
    516       9.7803      0.00000
    517       9.7982      0.00000
    518       9.8086      0.00000
    519       9.8258      0.00000
    520       9.8530      0.00000
    521       9.8610      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.27196-16756.37520-15822.39863     4.76257     1.37746   -50.73432
  Hartree  5566.05259  5664.19853  6099.13094     4.09872     3.91631   -25.25894
  E(xc)   -4054.09946 -4053.40796 -4049.04027     0.13989    -0.23903    -0.10205
  Local   -1895.37031 -2173.00406 -3467.30153    -5.27714   -10.68749    70.98171
  n-local -2183.69556 -2182.95754 -2200.12348     0.15830     1.04709    -0.85053
  augment  1164.24965  1163.48342  1164.41697    -0.27946     0.17450     0.46952
  Kinetic 15141.77600 15124.43101 15062.53679    -6.07278     3.12926     5.34949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45558   -49.72831   -48.87572    -2.46990    -1.28191    -0.14512
  in kB     -47.38340   -48.62798   -47.79425    -2.41525    -1.25354    -0.14191
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   -.141E-03 -.127E-03 -.135E-03
   0.974E+02 0.561E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.827E+01 0.266E+02   0.709E-04 0.199E-03 0.270E-03
   0.107E+03 0.791E+01 0.913E+02   -.125E+03 0.231E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.355E-03 0.287E-04 -.181E-03
   -.889E+02 0.411E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   0.201E-04 -.937E-04 0.241E-03
   -.113E+03 0.364E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.887E+01 -.272E+02   0.298E-03 0.183E-03 -.317E-03
   -.902E+02 -.968E+00 -.994E+02   0.107E+03 -.962E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.108E-03 -.143E-03 0.177E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.929E+00 0.199E+02 0.265E+02   0.245E-05 -.102E-03 -.207E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.328E+01 0.205E+02 0.272E+02   -.111E-03 0.387E-04 0.775E-04
   -.650E+02 0.898E+02 0.846E+02   0.656E+02 -.110E+03 -.110E+03   -.621E+00 0.201E+02 0.250E+02   0.357E-03 -.342E-04 -.493E-04
   0.401E+02 -.742E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.104E+01 -.196E+02 -.266E+02   -.911E-04 -.259E-04 0.148E-03
   0.676E+02 -.894E+02 -.104E+03   -.709E+02 0.110E+03 0.131E+03   0.330E+01 -.207E+02 -.275E+02   -.225E-03 0.276E-04 -.326E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.388E+00 -.197E+02 -.275E+02   -.911E-04 -.123E-03 -.551E-04
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   -.472E-04 -.163E-03 -.147E-03
   -.362E+02 -.838E+02 0.994E+02   0.529E+02 0.931E+02 -.127E+03   -.167E+02 -.933E+01 0.279E+02   0.642E-04 0.398E-03 0.127E-03
   -.436E+02 -.927E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.815E+01 0.266E+02   -.418E-05 -.880E-04 -.273E-03
   0.414E+02 0.695E+02 -.103E+03   -.584E+02 -.771E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   -.753E-04 -.107E-03 0.370E-03
   0.559E+02 0.713E+02 -.988E+02   -.739E+02 -.777E+02 0.128E+03   0.180E+02 0.641E+01 -.289E+02   0.228E-03 0.559E-03 0.176E-03
   0.412E+02 0.759E+02 -.101E+03   -.585E+02 -.844E+02 0.129E+03   0.173E+02 0.848E+01 -.279E+02   -.938E-04 0.201E-04 0.219E-03
   -.912E+02 -.553E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.651E-04 -.150E-03 -.847E-04
   -.995E+02 -.109E+01 0.989E+02   0.116E+03 -.844E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.129E-03 0.469E-04 -.609E-04
   -.910E+02 -.130E+01 0.104E+03   0.108E+03 -.832E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.135E-03 0.437E-04 0.237E-03
   0.856E+02 0.113E+01 -.102E+03   -.102E+03 0.940E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.991E-04 -.112E-03 -.163E-03
   0.905E+02 0.215E+01 -.919E+02   -.106E+03 0.846E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.173E-03 0.120E-03 -.169E-03
   0.843E+02 0.659E+01 -.101E+03   -.100E+03 0.324E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.134E-03 -.107E-03 0.735E-06
   0.514E+02 -.781E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.755E-01 -.199E+02 0.272E+02   -.756E-04 -.169E-03 0.981E-04
   0.574E+02 -.830E+02 0.995E+02   -.574E+02 0.103E+03 -.128E+03   0.584E-02 -.196E+02 0.283E+02   0.116E-03 -.149E-04 -.255E-03
   0.496E+02 -.791E+02 0.104E+03   -.494E+02 0.987E+02 -.130E+03   -.199E+00 -.196E+02 0.265E+02   0.547E-04 -.822E-06 0.212E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   -.279E-04 -.140E-03 0.250E-04
   -.514E+02 0.811E+02 -.842E+02   0.485E+02 -.101E+03 0.110E+03   0.289E+01 0.196E+02 -.254E+02   0.114E-03 -.807E-04 0.232E-04
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.976E+02 0.127E+03   0.735E+00 0.200E+02 -.280E+02   -.789E-04 -.122E-03 0.184E-03
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.962E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.734E-04 0.361E-04 -.114E-03
   0.526E+02 0.625E+02 0.109E+03   -.678E+02 -.720E+02 -.136E+03   0.152E+02 0.944E+01 0.261E+02   0.372E-03 0.456E-03 0.263E-03
   0.470E+02 0.817E+02 0.987E+02   -.644E+02 -.921E+02 -.124E+03   0.174E+02 0.104E+02 0.257E+02   -.151E-03 -.392E-03 0.174E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.943E+01 -.268E+02   -.805E-05 -.123E-05 -.218E-03
   -.497E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.900E+01 -.255E+02   0.898E-05 -.186E-04 -.640E-04
   -.417E+02 -.850E+02 -.978E+02   0.592E+02 0.967E+02 0.125E+03   -.175E+02 -.117E+02 -.274E+02   0.184E-03 0.550E-03 0.964E-04
   -.643E+02 -.237E+02 -.196E+01   0.901E+02 0.429E+02 0.239E+01   -.258E+02 -.192E+02 -.429E+00   -.149E-03 -.490E-04 -.167E-03
   -.730E+02 -.269E+02 -.124E+02   0.990E+02 0.458E+02 0.139E+02   -.259E+02 -.190E+02 -.154E+01   0.242E-03 -.121E-03 0.620E-04
   -.624E+02 -.251E+02 -.840E+00   0.884E+02 0.443E+02 0.146E+01   -.260E+02 -.191E+02 -.613E+00   -.597E-04 -.188E-03 0.202E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.429E+02 -.286E+01   0.258E+02 0.190E+02 0.572E+00   -.593E-04 -.127E-04 0.127E-03
   0.743E+02 0.191E+02 0.128E+00   -.979E+02 -.409E+02 -.555E+00   0.236E+02 0.218E+02 0.425E+00   0.364E-03 -.358E-03 -.320E-03
   0.651E+02 0.229E+02 0.427E+01   -.908E+02 -.419E+02 -.442E+01   0.257E+02 0.191E+02 0.143E+00   -.144E-03 -.147E-03 0.765E-04
   0.524E+02 -.416E+02 -.174E+01   -.820E+02 0.542E+02 0.193E+01   0.295E+02 -.127E+02 -.189E+00   -.110E-03 -.561E-04 -.234E-03
   0.534E+02 -.372E+02 -.575E+01   -.828E+02 0.508E+02 0.557E+01   0.295E+02 -.136E+02 0.188E+00   -.607E-04 -.243E-03 0.834E-04
   0.506E+02 -.522E+02 0.133E+01   -.798E+02 0.651E+02 -.717E+00   0.293E+02 -.129E+02 -.613E+00   0.998E-04 0.112E-03 0.621E-05
   -.524E+02 0.458E+02 0.161E+01   0.818E+02 -.585E+02 -.189E+01   -.293E+02 0.127E+02 0.281E+00   -.594E-04 -.120E-04 0.102E-03
   -.588E+02 0.231E+02 0.606E+01   0.895E+02 -.348E+02 -.661E+01   -.307E+02 0.116E+02 0.556E+00   0.354E-03 0.966E-04 -.297E-03
   -.524E+02 0.421E+02 0.353E+01   0.818E+02 -.549E+02 -.355E+01   -.294E+02 0.128E+02 0.270E-01   0.119E-03 -.133E-03 0.262E-03
   0.115E+02 0.665E+02 0.447E+01   -.777E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.402E+00   -.913E-04 -.277E-03 -.202E-03
   0.120E+02 0.705E+02 0.387E+01   -.767E+01 -.102E+03 -.468E+01   -.435E+01 0.317E+02 0.813E+00   -.219E-03 0.599E-04 0.692E-04
   0.913E+01 0.708E+02 0.123E+02   -.542E+01 -.103E+03 -.130E+02   -.371E+01 0.320E+02 0.680E+00   -.264E-03 0.637E-04 0.355E-04
   -.956E+01 -.691E+02 -.704E+01   0.609E+01 0.101E+03 0.775E+01   0.346E+01 -.320E+02 -.705E+00   -.398E-04 -.134E-03 0.101E-03
   0.150E+02 -.557E+02 -.548E+01   -.225E+02 0.869E+02 0.571E+01   0.752E+01 -.312E+02 -.230E+00   0.927E-04 0.791E-04 -.275E-03
   -.112E+02 -.658E+02 -.344E+01   0.744E+01 0.976E+02 0.421E+01   0.373E+01 -.318E+02 -.769E+00   -.458E-04 -.282E-04 0.185E-03
   -.860E+02 0.133E+02 0.626E+01   0.114E+03 0.148E+01 -.737E+01   -.285E+02 -.148E+02 0.111E+01   -.166E-03 -.195E-03 -.297E-03
   -.843E+02 0.825E+01 0.171E+02   0.112E+03 0.715E+01 -.201E+02   -.282E+02 -.154E+02 0.304E+01   0.349E-04 0.238E-04 0.254E-03
   -.875E+02 0.177E+02 0.647E+01   0.116E+03 -.283E+01 -.722E+01   -.285E+02 -.149E+02 0.745E+00   -.672E-04 -.848E-04 -.378E-04
   0.864E+02 -.133E+02 -.436E+01   -.115E+03 -.139E+01 0.423E+01   0.286E+02 0.147E+02 0.133E+00   -.148E-03 -.251E-03 0.898E-04
   0.669E+02 0.103E+02 -.218E+02   -.931E+02 -.271E+02 0.242E+02   0.262E+02 0.167E+02 -.240E+01   -.368E-04 0.159E-05 -.250E-03
   0.853E+02 -.122E+02 0.180E+01   -.114E+03 -.260E+01 -.176E+01   0.285E+02 0.148E+02 -.322E-01   -.267E-03 -.141E-03 0.266E-03
   0.317E+02 -.810E+02 0.522E+01   -.588E+02 0.983E+02 -.625E+01   0.270E+02 -.172E+02 0.103E+01   -.119E-03 0.624E-04 -.244E-03
   0.305E+02 -.794E+02 0.633E+01   -.576E+02 0.966E+02 -.872E+01   0.272E+02 -.172E+02 0.239E+01   0.303E-03 -.888E-04 0.217E-03
   0.322E+02 -.869E+02 0.483E+01   -.596E+02 0.104E+03 -.544E+01   0.273E+02 -.175E+02 0.609E+00   0.185E-03 -.133E-03 0.354E-04
   -.331E+02 0.820E+02 -.248E+01   0.602E+02 -.995E+02 0.208E+01   -.271E+02 0.175E+02 0.403E+00   -.193E-03 0.109E-03 0.126E-03
   -.560E+02 0.514E+02 -.177E+01   0.842E+02 -.649E+02 0.272E+01   -.282E+02 0.134E+02 -.941E+00   0.727E-04 -.793E-04 -.351E-03
   -.322E+02 0.799E+02 0.122E+01   0.592E+02 -.972E+02 -.118E+01   -.271E+02 0.172E+02 -.393E-01   -.886E-04 -.466E-04 0.194E-03
   0.548E+02 0.674E+02 -.304E+01   -.562E+02 -.994E+02 0.319E+01   0.140E+01 0.320E+02 -.146E+00   -.315E-04 -.213E-03 -.229E-03
   0.639E+02 0.689E+02 -.914E+01   -.662E+02 -.101E+03 0.929E+01   0.232E+01 0.321E+02 -.147E+00   -.891E-04 -.227E-03 0.689E-04
   0.530E+02 0.641E+02 -.106E+02   -.542E+02 -.961E+02 0.127E+02   0.126E+01 0.320E+02 -.208E+01   0.295E-04 0.159E-03 0.271E-03
   -.518E+02 -.672E+02 0.933E+01   0.531E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.209E+01   -.555E-04 -.521E-04 0.113E-03
   -.409E+02 -.669E+02 0.249E+02   0.412E+02 0.989E+02 -.304E+02   -.289E+00 -.320E+02 0.546E+01   0.180E-03 0.538E-03 -.678E-03
   -.547E+02 -.687E+02 0.109E+02   0.561E+02 0.101E+03 -.122E+02   -.143E+01 -.321E+02 0.131E+01   0.312E-04 -.787E-04 0.105E-03
   -.622E-01 0.209E+00 0.310E+02   0.235E+00 0.261E+00 -.639E+02   -.175E+00 -.472E+00 0.329E+02   -.617E-04 -.811E-04 -.260E-03
   -.321E+01 -.253E+01 0.197E+02   0.509E+01 0.702E+01 -.526E+02   -.188E+01 -.448E+01 0.329E+02   0.310E-03 0.477E-03 -.460E-03
   0.223E+01 0.267E+01 0.517E+02   -.204E+01 -.196E+01 -.845E+02   -.187E+00 -.708E+00 0.328E+02   0.620E-04 0.116E-03 -.106E-02
   -.536E+00 0.374E-01 0.279E+02   0.964E+00 0.825E+00 -.607E+02   -.428E+00 -.862E+00 0.329E+02   -.323E-04 0.158E-04 0.131E-03
   0.399E+02 0.904E+02 0.919E+00   -.505E+02 -.120E+03 -.228E+02   0.106E+02 0.292E+02 0.219E+02   0.613E-04 0.260E-03 0.138E-02
   0.424E+00 -.431E-01 0.354E+02   -.307E+00 0.624E+00 -.682E+02   -.118E+00 -.583E+00 0.329E+02   -.661E-04 -.710E-04 0.266E-03
   0.107E+03 0.465E+02 0.444E+01   -.105E+03 -.473E+02 -.433E+01   -.191E+01 0.810E+00 -.107E+00   0.718E-04 0.875E-04 -.296E-03
   0.100E+03 0.348E+02 -.265E+02   -.984E+02 -.358E+02 0.251E+02   -.188E+01 0.973E+00 0.131E+01   -.146E-03 -.410E-04 0.216E-03
   0.115E+03 0.546E+02 0.207E+02   -.113E+03 -.553E+02 -.198E+02   -.186E+01 0.720E+00 -.891E+00   -.304E-03 -.491E-03 -.738E-04
   -.108E+03 -.483E+02 -.496E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.754E+00 0.459E+00   0.560E-04 0.726E-04 0.310E-03
   -.121E+03 -.795E+02 -.101E+02   0.117E+03 0.783E+02 0.100E+02   0.309E+01 0.119E+01 0.933E-01   -.183E-03 -.173E-03 -.259E-03
   -.107E+03 -.459E+02 0.179E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.791E+00 -.561E+00   0.150E-03 0.270E-04 0.351E-03
   -.964E+02 0.691E+02 0.496E+01   0.961E+02 -.670E+02 -.492E+01   0.340E+00 -.208E+01 -.331E-01   0.152E-03 -.368E-04 -.353E-03
   -.956E+02 0.664E+02 -.159E+02   0.954E+02 -.645E+02 0.150E+02   0.241E+00 -.184E+01 0.929E+00   0.862E-04 0.130E-03 -.340E-04
   -.979E+02 0.784E+02 0.278E+02   0.978E+02 -.763E+02 -.271E+02   0.127E+00 -.205E+01 -.758E+00   0.455E-03 0.236E-03 0.258E-04
   0.917E+02 -.702E+02 -.207E+01   -.914E+02 0.681E+02 0.187E+01   -.299E+00 0.212E+01 0.199E+00   -.231E-04 -.131E-03 0.202E-03
   0.108E+03 -.371E+02 -.494E+01   -.106E+03 0.353E+02 0.516E+01   -.222E+01 0.182E+01 -.220E+00   -.222E-03 0.189E-03 -.233E-03
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.301E+00 0.213E+01 -.555E+00   0.167E-03 -.568E-05 0.392E-03
   -.117E+02 -.118E+03 0.620E+01   0.100E+02 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.130E+00   0.116E-03 0.954E-05 -.229E-03
   -.998E+01 -.117E+03 -.154E+02   0.853E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.595E+00   0.468E-04 0.234E-04 0.666E-04
   -.715E+01 -.120E+03 0.357E+02   0.554E+01 0.119E+03 -.346E+02   0.162E+01 0.122E+01 -.104E+01   -.256E-03 0.366E-03 0.574E-04
   0.131E+02 0.112E+03 -.485E+01   -.115E+02 -.111E+03 0.446E+01   -.164E+01 -.129E+01 0.394E+00   0.100E-03 -.308E-05 0.239E-03
   -.546E+02 0.106E+03 -.799E+01   0.533E+02 -.104E+03 0.783E+01   0.125E+01 -.259E+01 0.163E+00   0.102E-03 0.748E-04 -.297E-03
   0.116E+02 0.117E+03 0.126E+02   -.992E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.462E+00   -.633E-04 0.461E-04 0.250E-03
   0.646E+01 0.556E+01 -.709E+02   -.627E+01 -.545E+01 0.703E+02   -.192E+00 -.103E+00 0.522E+00   -.585E-04 -.899E-04 0.419E-03
   -.644E+01 -.163E+02 -.296E+02   0.616E+01 0.159E+02 0.306E+02   0.284E+00 0.438E+00 -.993E+00   -.842E-04 -.163E-03 -.626E-03
   0.280E+01 -.830E+00 -.449E+02   -.274E+01 0.801E+00 0.453E+02   -.569E-01 0.240E-01 -.428E+00   -.364E-04 0.257E-03 0.589E-04
   -.539E+00 0.936E+01 0.364E+02   0.653E+00 -.918E+01 -.372E+02   -.111E+00 -.191E+00 0.819E+00   0.370E-04 0.165E-03 0.490E-03
   0.991E+00 -.423E+01 0.649E+02   -.137E+01 0.439E+01 -.641E+02   0.376E+00 -.157E+00 -.880E+00   0.909E-05 -.116E-03 -.571E-03
   -.193E+01 -.375E+00 0.587E+02   0.190E+01 0.386E+00 -.586E+02   0.273E-01 -.116E-01 -.151E+00   0.837E-05 0.200E-03 -.146E-03
   0.378E+01 -.660E+00 -.599E+02   -.368E+01 0.631E+00 0.598E+02   -.981E-01 0.260E-01 0.169E+00   0.357E-04 0.270E-03 -.238E-03
   0.112E+02 -.151E+02 -.636E+02   -.114E+02 0.149E+02 0.628E+02   0.199E+00 0.189E+00 0.750E+00   -.585E-05 -.656E-04 -.186E-03
   0.432E+01 -.302E+01 -.378E+02   -.429E+01 0.300E+01 0.386E+02   -.360E-01 0.194E-01 -.833E+00   0.160E-03 0.105E-03 0.664E-03
   -.340E+01 0.392E+01 0.444E+02   0.338E+01 -.387E+01 -.449E+02   0.211E-01 -.532E-01 0.436E+00   -.213E-04 0.195E-03 -.222E-03
   -.261E+01 0.218E+02 0.308E+02   0.285E+01 -.217E+02 -.318E+02   -.239E+00 -.797E-01 0.934E+00   0.374E-04 -.433E-03 -.133E-03
   -.530E+01 -.276E+01 0.699E+02   0.514E+01 0.275E+01 -.693E+02   0.157E+00 0.133E-01 -.535E+00   -.170E-03 0.485E-04 0.599E-03
   0.102E+02 0.415E+02 0.222E+01   -.112E+02 -.407E+02 -.204E+01   0.102E+01 -.747E+00 -.177E+00   -.137E-03 -.267E-03 -.255E-03
   0.127E+02 0.393E+02 0.451E+01   -.137E+02 -.386E+02 -.461E+01   0.972E+00 -.657E+00 0.990E-01   -.491E-04 0.479E-04 0.151E-03
   0.840E+01 0.456E+02 0.340E+01   -.936E+01 -.449E+02 -.289E+01   0.956E+00 -.761E+00 -.513E+00   -.187E-03 0.973E-04 -.126E-03
   -.754E+01 -.426E+02 -.106E+01   0.852E+01 0.417E+02 0.865E+00   -.983E+00 0.818E+00 0.194E+00   -.644E-04 -.269E-03 0.632E-04
   -.174E+02 -.295E+02 -.719E+01   0.193E+02 0.285E+02 0.701E+01   -.185E+01 0.101E+01 0.178E+00   0.830E-04 0.151E-03 -.225E-03
   -.101E+02 -.406E+02 0.294E+01   0.112E+02 0.398E+02 -.253E+01   -.103E+01 0.789E+00 -.407E+00   -.100E-03 -.774E-04 0.195E-03
   -.411E+02 -.129E+02 0.178E+01   0.409E+02 0.117E+02 -.167E+01   0.158E+00 0.125E+01 -.103E+00   -.924E-04 -.573E-04 -.189E-03
   -.431E+02 -.171E+02 0.168E+01   0.428E+02 0.158E+02 -.218E+01   0.291E+00 0.133E+01 0.504E+00   0.502E-04 0.899E-04 -.142E-04
   -.441E+02 -.125E+02 0.895E+00   0.438E+02 0.115E+02 -.268E+00   0.268E+00 0.104E+01 -.626E+00   0.297E-04 -.233E-03 0.105E-03
   0.399E+02 0.132E+02 -.445E+00   -.397E+02 -.120E+02 0.487E+00   -.210E+00 -.126E+01 -.394E-01   -.548E-04 -.735E-05 0.670E-04
   0.454E+02 -.389E+01 -.194E+01   -.455E+02 0.597E+01 0.206E+01   0.760E-01 -.208E+01 -.114E+00   0.225E-03 -.139E-03 -.277E-03
   0.410E+02 0.128E+02 0.276E+01   -.408E+02 -.115E+02 -.238E+01   -.187E+00 -.135E+01 -.374E+00   -.103E-03 -.133E-03 0.579E-04
   0.313E+02 -.285E+02 0.169E+00   -.301E+02 0.290E+02 0.195E-02   -.113E+01 -.529E+00 -.170E+00   -.133E-03 -.963E-04 -.251E-03
   0.323E+02 -.295E+02 -.640E+01   -.315E+02 0.298E+02 0.610E+01   -.817E+00 -.350E+00 0.304E+00   -.292E-04 0.837E-04 0.692E-04
   0.295E+02 -.360E+02 0.307E+01   -.284E+02 0.365E+02 -.237E+01   -.115E+01 -.507E+00 -.697E+00   0.221E-03 0.193E-03 -.851E-05
   -.301E+02 0.280E+02 0.138E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.552E+00 0.182E+00   -.127E-03 -.254E-04 0.634E-04
   -.165E+02 0.152E+02 0.112E+02   0.164E+02 -.154E+02 -.905E+01   0.137E+00 0.188E+00 -.215E+01   0.119E-03 0.273E-03 -.490E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.287E+02 -.312E+01   0.120E+01 0.436E+00 -.409E+00   0.178E-04 -.177E-03 0.169E-03
   0.775E+00 0.161E+01 -.747E+02   -.879E+00 -.179E+01 0.825E+02   0.105E+00 0.181E+00 -.786E+01   -.320E-05 0.463E-05 0.507E-04
   0.134E+01 -.146E+01 -.777E+02   -.102E+01 0.280E+01 0.857E+02   -.328E+00 -.134E+01 -.799E+01   0.700E-05 0.151E-04 0.358E-04
   0.145E+00 0.855E+00 -.749E+02   -.167E+00 -.981E+00 0.828E+02   0.197E-01 0.122E+00 -.785E+01   -.408E-05 0.431E-06 0.171E-04
   0.314E+00 0.883E+00 -.751E+02   -.357E+00 -.986E+00 0.830E+02   0.416E-01 0.995E-01 -.785E+01   -.130E-05 0.534E-07 -.240E-04
   -.782E+01 -.120E+02 0.245E+02   0.941E+01 0.161E+02 -.272E+02   -.158E+01 -.410E+01 0.268E+01   0.230E-04 0.499E-04 -.829E-05
   0.530E+00 0.172E+01 -.735E+02   -.575E+00 -.194E+01 0.813E+02   0.469E-01 0.217E+00 -.783E+01   -.391E-05 0.761E-05 -.601E-04
   0.355E+01 0.890E+01 -.751E+02   -.399E+01 -.992E+01 0.829E+02   0.461E+00 0.105E+01 -.782E+01   0.154E-04 0.696E-05 -.534E-04
 -----------------------------------------------------------------------------------------------
   -.651E+01 -.148E+02 -.141E+03   0.192E-12 0.693E-13 0.639E-12   0.651E+01 0.148E+02 0.141E+03   -.385E-03 -.645E-03 -.722E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83392      0.69864      0.43128        -0.003958     -0.003358     -0.000272
      2.74551      0.64222      7.37640         0.005369      0.004986     -0.001776
      2.83256      0.68148     14.24719        -0.003506      0.002272     -0.002034
      1.89546      7.52818      6.37940        -0.001183     -0.001228      0.000469
      2.09718      7.57843     13.25478         0.002302      0.002331     -0.001935
      1.90481      7.54886     20.20766         0.000475     -0.002973     -0.001098
      7.56706      2.12113      0.44635        -0.000953     -0.002725     -0.000036
      7.65399      2.09112      7.38833        -0.005995      0.002257     -0.003401
      7.49607      2.13264     14.28379         0.005310     -0.000162      0.000153
     -2.69917      6.12321      6.36457        -0.003245     -0.000502     -0.000284
     -2.90016      6.21689     13.22033        -0.003743     -0.001886     -0.002522
     -2.73020      6.13700     20.19213        -0.003645     -0.002748     -0.001847
      3.94592      5.44636      0.41507        -0.001649     -0.004429     -0.002152
      3.93428      5.37422      7.32480        -0.000004      0.007511      0.002042
      3.91715      5.32458     14.18452        -0.001165     -0.006490     -0.005735
      0.83166      2.92989      6.41164        -0.001062     -0.002028     -0.001758
      0.81792      2.88941     13.39842         0.013699      0.023829      0.003652
      0.83523      2.90779     20.23193        -0.000152      0.003002      0.001153
      1.92099      7.60474      3.88246        -0.001533     -0.003427     -0.000562
      1.94326      7.55137     10.77112        -0.002599      0.000820     -0.001890
      1.90942      7.58294     17.70536        -0.004479     -0.001528     -0.001065
      2.93031      0.72887      2.93317        -0.000151     -0.002646     -0.001173
      3.00653      0.71632      9.87294        -0.001769      0.001158     -0.000790
      2.91070      0.67638     16.74880         0.002275     -0.000166     -0.000365
     -2.72388      6.15328      3.86322        -0.003460     -0.000673     -0.000502
     -2.75064      6.16591     10.74061         0.001697     -0.001517     -0.000437
     -2.73553      6.14854     17.68970         0.001397     -0.001117     -0.001355
      7.45615      2.16200      2.94484        -0.003132     -0.001387     -0.000871
      7.36500      2.16561      9.86950         0.003325     -0.001266     -0.004815
      7.44429      2.14910     16.78227        -0.002759     -0.002744      0.001406
      0.82644      2.73417      3.91454        -0.000856      0.000731     -0.001933
      0.76357      2.43501     10.96244        -0.002172     -0.002599      0.006064
      0.81520      2.78704     17.73556        -0.000875     -0.008262      0.002846
      3.96340      5.43846      2.91689        -0.002044     -0.000838     -0.002385
      3.96623      5.38219      9.83342         0.000989      0.000701      0.001222
      3.95415      5.49253     16.69498         0.002410      0.012789     -0.005670
     -0.84012      4.03485      1.70193        -0.001937     -0.001806      0.000734
     -0.82522      4.00474      8.69134         0.003174     -0.003313     -0.001348
     -0.87159      4.02715     15.53246        -0.000455     -0.000860      0.004926
      5.62806      4.25480      5.10139        -0.000740     -0.001252      0.000739
      5.68585      4.17546     11.98922         0.008529     -0.006049     -0.002248
      5.61508      4.25259     18.93001        -0.001617     -0.001754     -0.004106
      1.71505      5.53379      1.67861        -0.002303     -0.002385     -0.001017
      1.71424      5.53875      8.59724        -0.001361     -0.002705      0.000330
      1.70745      5.50560     15.47655         0.002397      0.002128     -0.000126
      3.06396      2.74469      5.14341        -0.001017     -0.000813     -0.000598
      3.04476      2.65557     12.08387         0.001810      0.005801     -0.001295
      3.06483      2.74355     18.95367        -0.000473     -0.002856      0.000702
     -0.85578      7.00174      1.65506        -0.002704     -0.003551     -0.000465
     -0.82726      6.99564      8.55933        -0.004013     -0.001202     -0.000925
     -0.87233      6.96135     15.44707        -0.003905      0.000480     -0.003877
      5.66384      1.29282      5.17025        -0.002152     -0.003687     -0.001173
      5.66081      1.24243     12.06595        -0.000863      0.002405      0.000119
      5.64183      1.27749     18.97723        -0.001018     -0.001885      0.002309
      5.03452      1.03980      1.61453        -0.002034     -0.003468     -0.002470
      5.01360      1.05066      8.43883         0.002455     -0.002860      0.003783
      5.02602      0.99994     15.43651        -0.000013     -0.001884     -0.005194
     -0.24981      7.26072      5.12147        -0.001381     -0.003395      0.000407
     -0.12848      7.17439     12.13378         0.000637      0.001886      0.002768
     -0.24716      7.23940     18.94959        -0.001319     -0.001407      0.003367
      6.15381      3.84507      1.62782        -0.002091     -0.002326     -0.000793
      6.16513      3.83786      8.47719        -0.000572      0.003389      0.002718
      6.12379      3.84995     15.48651         0.000468     -0.001302     -0.000689
     -1.36263      4.42825      5.09820        -0.001084     -0.000428      0.000762
     -1.36749      4.55093     12.07195         0.006031      0.000942      0.000321
     -1.37506      4.43825     18.93470        -0.001541     -0.001962     -0.000393
      3.15991      3.41291      1.67238        -0.001305     -0.001789      0.000973
      3.09748      3.37731      8.61319         0.005139      0.002964     -0.004045
      3.15583      3.38525     15.56272         0.002513      0.002435      0.009921
      1.61654      4.86145      5.03958        -0.000211     -0.000566      0.000719
      1.57244      4.71667     11.85168         0.005798      0.004734     -0.010904
      1.62978      4.87046     18.89263        -0.000483     -0.002936     -0.006080
      0.00757      0.00809      1.90454        -0.001825     -0.001953     -0.000221
      4.74596      8.22771      8.79377         0.005173      0.007670      0.009933
      4.77183      8.28086     15.72559         0.002344      0.001989     -0.009603
     -0.00154     -0.01090      5.37039        -0.001077      0.000587     -0.003726
      9.64109      0.24295     12.06640         0.000805      0.009008      0.012898
      0.00272      0.00680     19.16866        -0.001563     -0.001964      0.001000
      1.20099      2.07665      1.67232        -0.001316     -0.002260     -0.000193
      1.14248      2.02690      8.53160         0.004292      0.006923     -0.000483
      1.20955      2.05596     15.58189         0.001663      0.003496      0.000146
      3.57351      6.19509      5.08702         0.000251     -0.000761     -0.000494
      3.54094      6.06035     12.00362         0.003154      0.006605     -0.001957
      3.58549      6.20131     18.94646        -0.000943     -0.001765     -0.001890
      7.16646      0.00719      1.66150        -0.001792     -0.002532     -0.000001
      7.13348     -0.00849      8.51908         0.004725      0.000535      0.000499
      7.16815     -0.00358     15.53234         0.000504     -0.001337     -0.000920
      2.38442      0.00315      5.09161        -0.000377     -0.001018     -0.000003
      2.64696     -0.02395     12.03485        -0.001329     -0.000095     -0.000376
      2.39678     -0.00178     18.96402        -0.002015     -0.001485     -0.000725
     -3.57746      6.20676      1.65009        -0.001481     -0.002133     -0.000650
     -3.58290      6.18526      8.49491        -0.001726      0.003231      0.001630
      5.96613      6.21170     15.50550         0.003465     -0.000497     -0.001966
     -1.19734      2.06144      5.10548        -0.000963      0.000035     -0.001289
      7.94616      2.29398     12.06350        -0.005723      0.001597     -0.000824
     -1.19479      2.07763     18.97928        -0.000811     -0.002139      0.000509
      0.02263      5.48497      6.82297        -0.000671     -0.000800     -0.000236
      0.04509      5.40546     13.81957         0.004700     -0.003558      0.000510
      0.01690      5.49852     20.69209        -0.000930     -0.004990     -0.000499
      4.74495      2.82516      6.79061         0.002559     -0.004918     -0.000152
      4.72921      2.77705     13.80630        -0.001748      0.003847      0.000387
      4.76574      2.78516     20.66936        -0.002057     -0.000414     -0.000241
      4.79587      2.73798      3.38450        -0.001701     -0.003338     -0.000201
      4.75513      2.70444     10.24893         0.000761      0.000388      0.000034
      4.79554      2.71267     17.26595         0.001700     -0.007078     -0.000228
     -0.01441      5.55748      3.36478        -0.000882     -0.002563      0.000040
     -0.01249      5.59932     10.25971         0.000031      0.003307     -0.000644
     -0.01694      5.53629     17.23457        -0.001972      0.003427     -0.000614
      3.68109      0.26016      1.65751        -0.002574     -0.002535      0.000891
      3.67765      0.24836      8.54795         0.000339      0.002127     -0.001146
      3.67186      0.22202     15.47806         0.000426     -0.002728     -0.002315
      1.10889      8.03089      5.13494        -0.001548     -0.001375      0.000558
      1.20269      7.99326     12.05999        -0.002154     -0.001712      0.001280
      1.10667      8.01900     18.96577        -0.001835     -0.003267      0.001770
      7.50515      3.06270      1.68033        -0.002696     -0.003350      0.001789
      7.50595      3.05023      8.59285         0.002638     -0.004177      0.000945
      7.47056      3.06307     15.53389         0.001969      0.001008      0.000741
     -2.71017      5.21780      5.10234        -0.004724     -0.001307      0.002327
     -2.76087      5.27003     12.00560        -0.000425     -0.000248     -0.001050
     -2.72662      5.22231     18.94091        -0.000866     -0.001633     -0.001477
      3.16050      4.97559      1.67221        -0.000112     -0.003585      0.000791
      3.14110      4.93959      8.58790         0.001992     -0.000779     -0.002236
      3.15321      4.94582     15.49213        -0.001260      0.003232      0.000273
      1.61691      3.30133      5.12044         0.001041     -0.001313     -0.000041
      1.58690      3.17753     12.08712         0.009348      0.012286      0.012913
      1.62230      3.31009     18.95814        -0.001592     -0.002568     -0.000702
     -4.79076      8.23808      6.34800         0.000918      0.004174     -0.000172
      0.13756      0.42899     13.02824        -0.004644     -0.005816      0.016214
      0.00006     -0.00895     20.14760        -0.002049     -0.004003      0.000163
      0.00232     -0.00485      2.88284        -0.001517     -0.002709     -0.000716
      0.41162      1.11788     11.56792         0.003024      0.011194      0.021969
      4.76578      8.25397     16.70526         0.001451     -0.000802     -0.008967
      4.68874      8.09643      9.75905         0.016109      0.030436     -0.001449
 -----------------------------------------------------------------------------------
    total drift:                                0.003240     -0.012579     -0.005650


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74619074 eV

  energy  without entropy=     -941.74619074  energy(sigma->0) =     -941.74619074
 
 d Force = 0.1984210E-03[ 0.190E-03, 0.207E-03]  d Energy = 0.2002007E-03-0.178E-05
 d Force = 0.1911385E-01[ 0.191E-01, 0.191E-01]  d Ewald  = 0.1911397E-01-0.112E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45558     -2.46990     -0.14512
     -2.46990    -49.72831     -1.28191
     -0.14512     -1.28191    -48.87572
  FORCES: max atom, RMS     0.034467    0.007061
  FORCE total and by dimension    0.081428    0.030436
  Stress total and by dimension   85.001257   49.728314
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.320E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4112
 eigenvalue spectrum of G is  1.3609  5.4616


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61478.77 KBytes
  max/ min on nodes  :       5768.84       4783.75

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    8.34: real time    8.38


----------------------------------------- Iteration  109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4331337E-03  (-0.7392430E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736303 magnetization 

 Broyden mixing:
  rms(total) = 0.16915E-01    rms(broyden)= 0.16799E-01
  rms(prec ) = 0.17255E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.42541199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10099453
  PAW double counting   =    101792.06148486  -101788.28009429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72181388
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74575785 eV

  energy without entropy =     -941.74575785  energy(sigma->0) =     -941.74575785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1725141E-02  (-0.1924739E-02)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8736094 magnetization 

 Broyden mixing:
  rms(total) = 0.79067E-02    rms(broyden)= 0.78789E-02
  rms(prec ) = 0.82494E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9313
  0.9313

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.41523123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10030048
  PAW double counting   =    101793.17565394  -101789.39518382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73210527
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74748299 eV

  energy without entropy =     -941.74748299  energy(sigma->0) =     -941.74748299


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5058
 total energy-change (2. order) : 0.1174952E-03  (-0.5544687E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735523 magnetization 

 Broyden mixing:
  rms(total) = 0.50744E-02    rms(broyden)= 0.50712E-02
  rms(prec ) = 0.53142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6515
  1.0392  2.2639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.42164123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10074224
  PAW double counting   =    101792.99612372  -101789.21584724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72582591
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74736549 eV

  energy without entropy =     -941.74736549  energy(sigma->0) =     -941.74736549


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4339
 total energy-change (2. order) : 0.2270497E-04  (-0.3805376E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8735015 magnetization 

 Broyden mixing:
  rms(total) = 0.18434E-02    rms(broyden)= 0.18413E-02
  rms(prec ) = 0.19538E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3252
  2.2217  0.8770  0.8770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.42943945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10119812
  PAW double counting   =    101792.61840999  -101788.83787293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71872144
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74734279 eV

  energy without entropy =     -941.74734279  energy(sigma->0) =     -941.74734279


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
WARNING in EDDRMM: call to ZHEGV failed, returncode =   8  4 45
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5686
 total energy-change (2. order) : 0.9737094E-05  (-0.2409908E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8734865 magnetization 

 Broyden mixing:
  rms(total) = 0.96383E-03    rms(broyden)= 0.96369E-03
  rms(prec ) = 0.10171E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4091
  2.2959  1.2114  1.2114  0.9175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.42882948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10113310
  PAW double counting   =    101792.61867738  -101788.83797844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71941853
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74733305 eV

  energy without entropy =     -941.74733305  energy(sigma->0) =     -941.74733305


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.90: real time    0.90
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.31: real time    1.31

 eigenvalue-minimisations  :  4994
 total energy-change (2. order) :-0.7553899E-07  (-0.2609602E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8734778 magnetization 

 Broyden mixing:
  rms(total) = 0.41844E-03    rms(broyden)= 0.41762E-03
  rms(prec ) = 0.44437E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3924
  2.4631  1.0307  1.0307  1.2187  1.2187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.42943831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10113278
  PAW double counting   =    101792.59400387  -101788.81289244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71922195
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74733313 eV

  energy without entropy =     -941.74733313  energy(sigma->0) =     -941.74733313


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  109(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  3856
 total energy-change (2. order) : 0.1434091E-06  (-0.5743956E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8734778 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.54931756
  -Hartree energ DENC   =    -17329.43046781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10119468
  PAW double counting   =    101792.59233952  -101788.81111837
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71836393
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74733298 eV

  energy without entropy =     -941.74733298  energy(sigma->0) =     -941.74733298


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2370       2 -71.5249       3 -71.5985       4 -71.3381       5 -71.8477
       6 -71.2600       7 -71.2295       8 -71.4952       9 -71.6652      10 -71.3240
      11 -71.7883      12 -71.2489      13 -71.2333      14 -71.5258      15 -71.6294
      16 -71.3440      17 -71.8367      18 -71.2701      19 -71.2856      20 -71.8260
      21 -71.3458      22 -71.2087      23 -71.5975      24 -71.4693      25 -71.3074
      26 -71.8125      27 -71.3319      28 -71.2142      29 -71.6580      30 -71.5035
      31 -71.2875      32 -72.2851      33 -71.3620      34 -71.2045      35 -71.6031
      36 -71.4639      37 -71.4487      38 -71.7966      39 -71.7745      40 -71.5478
      41 -72.1114      42 -71.5338      43 -71.4405      44 -71.7505      45 -71.7915
      46 -71.5585      47 -72.0747      48 -71.5421      49 -71.4539      50 -71.7802
      51 -71.7507      52 -71.5320      53 -72.1449      54 -71.5390      55 -71.4302
      56 -71.7457      57 -71.7334      58 -71.5078      59 -72.1780      60 -71.5102
      61 -71.4244      62 -71.7455      63 -71.7453      64 -71.5133      65 -72.1325
      66 -71.5026      67 -71.4251      68 -71.7557      69 -71.7504      70 -71.5241
      71 -72.1630      72 -71.5151      73 -70.9012      74 -71.2858      75 -71.1984
      76 -70.9956      77 -73.8521      78 -70.9722      79 -44.2976      80 -44.7637
      81 -44.5238      82 -44.4131      83 -45.3014      84 -44.4138      85 -44.3080
      86 -44.5905      87 -44.6059      88 -44.4048      89 -45.0000      90 -44.3733
      91 -44.3058      92 -44.5984      93 -44.6238      94 -44.3925      95 -45.1426
      96 -44.3707      97 -44.8458      98 -45.0429      99 -44.6447     100 -44.6919
     101 -45.0357     102 -44.5737     103 -44.6625     104 -45.1097     105 -44.7810
     106 -44.5637     107 -44.9746     108 -44.7398     109 -86.2667     110 -86.5931
     111 -86.5734     112 -86.3530     113 -86.9240     114 -86.3483     115 -86.2657
     116 -86.6076     117 -86.5978     118 -86.3561     119 -86.8849     120 -86.3416
     121 -86.2618     122 -86.5955     123 -86.5935     124 -86.3648     125 -87.0236
     126 -86.3564     127 -35.7291     128 -37.7622     129 -35.6813     130 -35.6278
     131 -36.4410     132 -35.8876     133 -36.0913
 
 
 
 E-fermi :   2.3143     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2896      2.00000
      3     -36.2188      2.00000
      4     -36.1653      2.00000
      5     -36.1532      2.00000
      6     -36.1417      2.00000
      7     -36.1013      2.00000
      8     -35.9532      2.00000
      9     -35.8965      2.00000
     10     -35.8817      2.00000
     11     -35.8576      2.00000
     12     -35.8188      2.00000
     13     -35.7720      2.00000
     14     -35.7567      2.00000
     15     -35.7473      2.00000
     16     -35.7318      2.00000
     17     -35.7262      2.00000
     18     -35.7182      2.00000
     19     -35.6923      2.00000
     20     -35.6834      2.00000
     21     -35.6580      2.00000
     22     -35.5375      2.00000
     23     -35.5367      2.00000
     24     -35.5281      2.00000
     25     -35.5164      2.00000
     26     -35.4991      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4302      2.00000
     30     -35.4221      2.00000
     31     -18.8000      2.00000
     32     -18.6451      2.00000
     33     -18.6075      2.00000
     34     -18.4158      2.00000
     35     -18.3544      2.00000
     36     -18.3154      2.00000
     37     -18.3055      2.00000
     38     -18.2816      2.00000
     39     -18.2394      2.00000
     40     -18.2242      2.00000
     41     -18.0918      2.00000
     42     -18.0782      2.00000
     43     -18.0406      2.00000
     44     -18.0355      2.00000
     45     -18.0203      2.00000
     46     -18.0129      2.00000
     47     -17.9642      2.00000
     48     -17.8842      2.00000
     49     -17.8819      2.00000
     50     -17.7018      2.00000
     51     -17.6143      2.00000
     52     -17.5713      2.00000
     53     -17.5334      2.00000
     54     -17.5013      2.00000
     55     -17.4592      2.00000
     56     -17.4389      2.00000
     57     -17.4171      2.00000
     58     -17.3668      2.00000
     59     -17.3545      2.00000
     60     -17.3479      2.00000
     61     -17.3031      2.00000
     62     -17.2903      2.00000
     63     -17.2803      2.00000
     64     -17.2656      2.00000
     65     -17.2310      2.00000
     66     -17.1979      2.00000
     67     -17.1884      2.00000
     68     -17.1847      2.00000
     69     -17.1751      2.00000
     70     -17.1720      2.00000
     71     -17.1561      2.00000
     72     -17.1334      2.00000
     73     -17.1078      2.00000
     74     -17.0953      2.00000
     75     -17.0752      2.00000
     76     -17.0589      2.00000
     77     -17.0556      2.00000
     78     -17.0494      2.00000
     79     -17.0486      2.00000
     80     -17.0360      2.00000
     81     -17.0074      2.00000
     82     -17.0032      2.00000
     83     -16.9974      2.00000
     84     -16.9911      2.00000
     85     -16.9737      2.00000
     86     -16.9674      2.00000
     87     -16.9524      2.00000
     88     -16.9490      2.00000
     89     -16.9435      2.00000
     90     -16.9353      2.00000
     91     -16.9077      2.00000
     92     -16.9012      2.00000
     93     -16.8893      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8779      2.00000
     97     -16.8644      2.00000
     98     -16.8470      2.00000
     99     -16.8338      2.00000
    100     -16.8264      2.00000
    101     -16.8218      2.00000
    102     -16.8193      2.00000
    103     -16.8177      2.00000
    104     -16.7882      2.00000
    105     -16.7756      2.00000
    106     -16.7690      2.00000
    107     -16.7631      2.00000
    108     -16.7579      2.00000
    109     -16.7554      2.00000
    110     -16.7304      2.00000
    111     -16.7219      2.00000
    112     -16.7073      2.00000
    113     -16.6920      2.00000
    114     -16.6892      2.00000
    115     -16.6874      2.00000
    116     -16.6780      2.00000
    117     -16.6714      2.00000
    118     -16.6655      2.00000
    119     -16.6624      2.00000
    120     -16.6536      2.00000
    121     -16.6366      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5956      2.00000
    125     -16.5724      2.00000
    126     -16.5639      2.00000
    127     -16.5554      2.00000
    128     -16.5523      2.00000
    129     -16.5485      2.00000
    130     -16.5389      2.00000
    131     -16.5370      2.00000
    132     -16.4618      2.00000
    133     -16.4575      2.00000
    134     -16.4418      2.00000
    135     -16.4299      2.00000
    136     -16.4247      2.00000
    137     -16.3965      2.00000
    138     -16.3422      2.00000
    139     -16.3398      2.00000
    140     -15.8781      2.00000
    141     -15.7466      2.00000
    142     -15.7404      2.00000
    143     -15.7130      2.00000
    144     -15.5914      2.00000
    145     -15.5642      2.00000
    146     -15.5367      2.00000
    147     -15.4688      2.00000
    148     -15.4318      2.00000
    149     -15.4066      2.00000
    150     -15.3857      2.00000
    151     -15.3784      2.00000
    152     -15.3668      2.00000
    153     -15.3626      2.00000
    154     -15.3518      2.00000
    155     -15.3062      2.00000
    156     -15.2729      2.00000
    157     -15.2676      2.00000
    158     -15.2258      2.00000
    159     -15.2176      2.00000
    160     -15.2087      2.00000
    161     -15.2031      2.00000
    162     -15.1913      2.00000
    163     -15.1792      2.00000
    164     -15.1763      2.00000
    165     -15.1587      2.00000
    166     -15.1520      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1260      2.00000
    170     -15.0923      2.00000
    171     -15.0833      2.00000
    172     -15.0690      2.00000
    173     -15.0587      2.00000
    174     -15.0551      2.00000
    175     -15.0246      2.00000
    176     -14.9776      2.00000
    177     -14.9728      2.00000
    178     -14.9672      2.00000
    179     -14.9570      2.00000
    180     -14.9515      2.00000
    181     -14.9472      2.00000
    182     -14.9345      2.00000
    183     -14.9300      2.00000
    184     -14.9266      2.00000
    185     -14.8910      2.00000
    186     -14.8534      2.00000
    187     -14.8488      2.00000
    188     -14.8376      2.00000
    189     -14.8343      2.00000
    190     -14.8323      2.00000
    191     -14.8101      2.00000
    192     -14.7577      2.00000
    193     -14.7538      2.00000
    194     -14.7442      2.00000
    195     -14.7413      2.00000
    196     -14.5680      2.00000
    197     -14.5393      2.00000
    198     -14.4491      2.00000
    199      -6.5070      2.00000
    200      -5.5334      2.00000
    201      -5.2722      2.00000
    202      -5.2268      2.00000
    203      -5.1545      2.00000
    204      -5.1226      2.00000
    205      -4.9764      2.00000
    206      -4.9524      2.00000
    207      -4.9392      2.00000
    208      -4.9249      2.00000
    209      -4.9120      2.00000
    210      -4.8145      2.00000
    211      -4.7354      2.00000
    212      -4.7284      2.00000
    213      -4.6806      2.00000
    214      -4.6711      2.00000
    215      -4.6425      2.00000
    216      -4.5872      2.00000
    217      -4.5863      2.00000
    218      -3.5917      2.00000
    219      -3.3861      2.00000
    220      -3.3294      2.00000
    221      -3.2349      2.00000
    222      -3.1881      2.00000
    223      -3.0933      2.00000
    224      -3.0827      2.00000
    225      -3.0672      2.00000
    226      -3.0430      2.00000
    227      -3.0231      2.00000
    228      -3.0179      2.00000
    229      -2.9828      2.00000
    230      -2.9310      2.00000
    231      -2.9182      2.00000
    232      -2.8914      2.00000
    233      -2.8783      2.00000
    234      -2.8428      2.00000
    235      -2.8323      2.00000
    236      -2.8286      2.00000
    237      -2.8161      2.00000
    238      -2.8130      2.00000
    239      -2.7885      2.00000
    240      -2.7670      2.00000
    241      -2.7522      2.00000
    242      -2.7444      2.00000
    243      -2.7256      2.00000
    244      -2.7120      2.00000
    245      -2.6622      2.00000
    246      -2.6612      2.00000
    247      -2.6400      2.00000
    248      -2.6335      2.00000
    249      -2.6204      2.00000
    250      -2.6131      2.00000
    251      -2.5997      2.00000
    252      -2.5578      2.00000
    253      -2.5487      2.00000
    254      -2.5288      2.00000
    255      -2.5244      2.00000
    256      -2.5215      2.00000
    257      -2.4711      2.00000
    258      -2.4594      2.00000
    259      -2.4406      2.00000
    260      -2.4363      2.00000
    261      -2.3607      2.00000
    262      -2.3542      2.00000
    263      -2.3490      2.00000
    264      -2.3412      2.00000
    265      -2.3319      2.00000
    266      -2.3184      2.00000
    267      -2.2939      2.00000
    268      -2.2920      2.00000
    269      -2.2912      2.00000
    270      -2.2125      2.00000
    271      -2.1935      2.00000
    272      -2.1898      2.00000
    273      -2.1656      2.00000
    274      -2.1640      2.00000
    275      -2.0863      2.00000
    276      -1.9371      2.00000
    277      -1.6289      2.00000
    278      -1.4605      2.00000
    279      -1.3570      2.00000
    280      -1.2840      2.00000
    281      -1.1404      2.00000
    282      -1.0612      2.00000
    283      -1.0429      2.00000
    284      -0.9987      2.00000
    285      -0.9459      2.00000
    286      -0.8988      2.00000
    287      -0.8946      2.00000
    288      -0.8647      2.00000
    289      -0.8404      2.00000
    290      -0.8249      2.00000
    291      -0.7979      2.00000
    292      -0.7485      2.00000
    293      -0.7266      2.00000
    294      -0.7125      2.00000
    295      -0.6997      2.00000
    296      -0.6762      2.00000
    297      -0.6323      2.00000
    298      -0.6198      2.00000
    299      -0.6061      2.00000
    300      -0.6002      2.00000
    301      -0.5792      2.00000
    302      -0.5746      2.00000
    303      -0.5379      2.00000
    304      -0.5231      2.00000
    305      -0.5173      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4436      2.00000
    309      -0.4288      2.00000
    310      -0.4187      2.00000
    311      -0.4068      2.00000
    312      -0.4023      2.00000
    313      -0.3945      2.00000
    314      -0.3849      2.00000
    315      -0.3774      2.00000
    316      -0.3551      2.00000
    317      -0.3074      2.00000
    318      -0.2928      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2502      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2338      2.00000
    325      -0.1808      2.00000
    326      -0.1779      2.00000
    327      -0.1695      2.00000
    328      -0.1279      2.00000
    329      -0.1168      2.00000
    330      -0.1120      2.00000
    331      -0.1056      2.00000
    332      -0.1014      2.00000
    333      -0.0890      2.00000
    334      -0.0835      2.00000
    335      -0.0338      2.00000
    336      -0.0144      2.00000
    337      -0.0027      2.00000
    338       0.0096      2.00000
    339       0.0940      2.00000
    340       0.1057      2.00000
    341       0.1108      2.00000
    342       0.1234      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1967      2.00000
    346       0.2008      2.00000
    347       0.2168      2.00000
    348       0.2236      2.00000
    349       0.2504      2.00000
    350       0.2571      2.00000
    351       0.2667      2.00000
    352       0.2909      2.00000
    353       0.3016      2.00000
    354       0.3171      2.00000
    355       0.3690      2.00000
    356       0.3758      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4157      2.00000
    360       0.4300      2.00000
    361       0.4442      2.00000
    362       0.4467      2.00000
    363       0.5166      2.00000
    364       0.5179      2.00000
    365       0.5711      2.00000
    366       0.6491      2.00000
    367       0.6504      2.00000
    368       0.7263      2.00000
    369       0.7772      2.00000
    370       0.8166      2.00000
    371       0.8475      2.00000
    372       0.8794      2.00000
    373       0.8892      2.00000
    374       0.9114      2.00000
    375       0.9500      2.00000
    376       0.9789      2.00000
    377       0.9884      2.00000
    378       1.0077      2.00000
    379       1.0326      2.00000
    380       1.0706      2.00000
    381       1.0978      2.00000
    382       1.1175      2.00000
    383       1.1349      2.00000
    384       1.1428      2.00000
    385       1.1584      2.00000
    386       1.1633      2.00000
    387       1.2159      2.00000
    388       1.2236      2.00000
    389       1.2348      2.00000
    390       1.2438      2.00000
    391       1.2593      2.00000
    392       1.2687      2.00000
    393       1.2763      2.00000
    394       1.2829      2.00000
    395       1.3275      2.00000
    396       1.3382      2.00000
    397       1.3799      2.00000
    398       1.3930      2.00000
    399       1.4228      2.00000
    400       1.4391      2.00000
    401       1.4457      2.00000
    402       1.4576      2.00000
    403       1.4640      2.00000
    404       1.4699      2.00000
    405       1.4799      2.00000
    406       1.4987      2.00000
    407       1.5047      2.00000
    408       1.5395      2.00000
    409       1.5529      2.00000
    410       1.5579      2.00000
    411       1.5774      2.00000
    412       1.5829      2.00000
    413       1.6010      2.00000
    414       1.6099      2.00000
    415       1.6496      2.00000
    416       1.6513      2.00000
    417       1.6637      2.00000
    418       1.6888      2.00000
    419       1.7152      2.00000
    420       1.7446      2.00000
    421       1.7510      2.00000
    422       1.7850      2.00000
    423       1.8071      2.00000
    424       1.8122      2.00000
    425       1.8345      2.00000
    426       1.8794      2.00000
    427       1.9104      2.00000
    428       1.9157      2.00000
    429       1.9243      2.00000
    430       1.9911      2.00000
    431       1.9925      2.00000
    432       2.0125      2.00000
    433       6.8224      0.00000
    434       7.6225      0.00000
    435       7.7369      0.00000
    436       8.0497      0.00000
    437       8.1432      0.00000
    438       8.1883      0.00000
    439       8.2211      0.00000
    440       8.4039      0.00000
    441       8.4570      0.00000
    442       8.5030      0.00000
    443       8.5285      0.00000
    444       8.5566      0.00000
    445       8.5679      0.00000
    446       8.5738      0.00000
    447       8.6097      0.00000
    448       8.6664      0.00000
    449       8.6791      0.00000
    450       8.7098      0.00000
    451       8.7127      0.00000
    452       8.7480      0.00000
    453       8.7662      0.00000
    454       8.7745      0.00000
    455       8.8404      0.00000
    456       8.8440      0.00000
    457       8.8566      0.00000
    458       8.8645      0.00000
    459       8.9026      0.00000
    460       8.9316      0.00000
    461       8.9387      0.00000
    462       8.9529      0.00000
    463       8.9589      0.00000
    464       8.9794      0.00000
    465       8.9846      0.00000
    466       8.9987      0.00000
    467       9.0423      0.00000
    468       9.0729      0.00000
    469       9.1147      0.00000
    470       9.1242      0.00000
    471       9.1420      0.00000
    472       9.1714      0.00000
    473       9.1815      0.00000
    474       9.2052      0.00000
    475       9.2202      0.00000
    476       9.2357      0.00000
    477       9.2665      0.00000
    478       9.2754      0.00000
    479       9.2886      0.00000
    480       9.3079      0.00000
    481       9.3146      0.00000
    482       9.3204      0.00000
    483       9.3331      0.00000
    484       9.3493      0.00000
    485       9.3667      0.00000
    486       9.3871      0.00000
    487       9.4015      0.00000
    488       9.4262      0.00000
    489       9.4445      0.00000
    490       9.4534      0.00000
    491       9.4636      0.00000
    492       9.4782      0.00000
    493       9.4922      0.00000
    494       9.4996      0.00000
    495       9.5129      0.00000
    496       9.5237      0.00000
    497       9.5357      0.00000
    498       9.5511      0.00000
    499       9.5816      0.00000
    500       9.5912      0.00000
    501       9.6008      0.00000
    502       9.6257      0.00000
    503       9.6285      0.00000
    504       9.6509      0.00000
    505       9.6633      0.00000
    506       9.6782      0.00000
    507       9.6813      0.00000
    508       9.6953      0.00000
    509       9.7094      0.00000
    510       9.7278      0.00000
    511       9.7356      0.00000
    512       9.7487      0.00000
    513       9.7631      0.00000
    514       9.7814      0.00000
    515       9.8017      0.00000
    516       9.8080      0.00000
    517       9.8150      0.00000
    518       9.8378      0.00000
    519       9.8575      0.00000
    520       9.8622      0.00000
    521       9.8767      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2896      2.00000
      3     -36.2188      2.00000
      4     -36.1653      2.00000
      5     -36.1532      2.00000
      6     -36.1417      2.00000
      7     -36.1013      2.00000
      8     -35.9532      2.00000
      9     -35.8965      2.00000
     10     -35.8817      2.00000
     11     -35.8576      2.00000
     12     -35.8188      2.00000
     13     -35.7720      2.00000
     14     -35.7567      2.00000
     15     -35.7473      2.00000
     16     -35.7318      2.00000
     17     -35.7262      2.00000
     18     -35.7182      2.00000
     19     -35.6923      2.00000
     20     -35.6834      2.00000
     21     -35.6580      2.00000
     22     -35.5375      2.00000
     23     -35.5367      2.00000
     24     -35.5281      2.00000
     25     -35.5164      2.00000
     26     -35.4991      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4302      2.00000
     30     -35.4221      2.00000
     31     -18.8234      2.00000
     32     -18.6935      2.00000
     33     -18.5565      2.00000
     34     -18.3720      2.00000
     35     -18.3651      2.00000
     36     -18.3257      2.00000
     37     -18.3162      2.00000
     38     -18.2519      2.00000
     39     -18.2406      2.00000
     40     -18.1953      2.00000
     41     -18.1110      2.00000
     42     -18.1039      2.00000
     43     -18.0464      2.00000
     44     -18.0326      2.00000
     45     -18.0091      2.00000
     46     -17.9926      2.00000
     47     -17.9802      2.00000
     48     -17.9108      2.00000
     49     -17.8516      2.00000
     50     -17.6756      2.00000
     51     -17.6455      2.00000
     52     -17.5402      2.00000
     53     -17.5265      2.00000
     54     -17.5075      2.00000
     55     -17.4785      2.00000
     56     -17.4533      2.00000
     57     -17.3910      2.00000
     58     -17.3740      2.00000
     59     -17.3387      2.00000
     60     -17.3293      2.00000
     61     -17.3167      2.00000
     62     -17.3062      2.00000
     63     -17.2877      2.00000
     64     -17.2327      2.00000
     65     -17.2152      2.00000
     66     -17.2068      2.00000
     67     -17.2017      2.00000
     68     -17.1870      2.00000
     69     -17.1788      2.00000
     70     -17.1654      2.00000
     71     -17.1553      2.00000
     72     -17.1455      2.00000
     73     -17.1221      2.00000
     74     -17.1116      2.00000
     75     -17.0812      2.00000
     76     -17.0694      2.00000
     77     -17.0637      2.00000
     78     -17.0410      2.00000
     79     -17.0372      2.00000
     80     -17.0222      2.00000
     81     -17.0175      2.00000
     82     -17.0095      2.00000
     83     -16.9961      2.00000
     84     -16.9899      2.00000
     85     -16.9805      2.00000
     86     -16.9657      2.00000
     87     -16.9620      2.00000
     88     -16.9558      2.00000
     89     -16.9440      2.00000
     90     -16.9278      2.00000
     91     -16.9194      2.00000
     92     -16.9142      2.00000
     93     -16.8982      2.00000
     94     -16.8933      2.00000
     95     -16.8826      2.00000
     96     -16.8605      2.00000
     97     -16.8545      2.00000
     98     -16.8473      2.00000
     99     -16.8409      2.00000
    100     -16.8228      2.00000
    101     -16.8187      2.00000
    102     -16.8075      2.00000
    103     -16.8066      2.00000
    104     -16.7915      2.00000
    105     -16.7827      2.00000
    106     -16.7728      2.00000
    107     -16.7595      2.00000
    108     -16.7571      2.00000
    109     -16.7455      2.00000
    110     -16.7414      2.00000
    111     -16.7292      2.00000
    112     -16.7119      2.00000
    113     -16.7062      2.00000
    114     -16.7025      2.00000
    115     -16.6907      2.00000
    116     -16.6891      2.00000
    117     -16.6725      2.00000
    118     -16.6687      2.00000
    119     -16.6482      2.00000
    120     -16.6322      2.00000
    121     -16.6246      2.00000
    122     -16.6196      2.00000
    123     -16.5982      2.00000
    124     -16.5879      2.00000
    125     -16.5796      2.00000
    126     -16.5715      2.00000
    127     -16.5665      2.00000
    128     -16.5533      2.00000
    129     -16.5468      2.00000
    130     -16.5365      2.00000
    131     -16.5282      2.00000
    132     -16.4803      2.00000
    133     -16.4654      2.00000
    134     -16.4344      2.00000
    135     -16.4260      2.00000
    136     -16.4019      2.00000
    137     -16.3944      2.00000
    138     -16.3626      2.00000
    139     -16.3346      2.00000
    140     -15.8662      2.00000
    141     -15.7665      2.00000
    142     -15.7500      2.00000
    143     -15.6706      2.00000
    144     -15.5802      2.00000
    145     -15.5511      2.00000
    146     -15.5240      2.00000
    147     -15.4955      2.00000
    148     -15.4571      2.00000
    149     -15.4049      2.00000
    150     -15.3888      2.00000
    151     -15.3769      2.00000
    152     -15.3670      2.00000
    153     -15.3590      2.00000
    154     -15.3412      2.00000
    155     -15.3011      2.00000
    156     -15.2883      2.00000
    157     -15.2773      2.00000
    158     -15.2447      2.00000
    159     -15.2143      2.00000
    160     -15.2066      2.00000
    161     -15.2008      2.00000
    162     -15.1955      2.00000
    163     -15.1892      2.00000
    164     -15.1797      2.00000
    165     -15.1724      2.00000
    166     -15.1667      2.00000
    167     -15.1489      2.00000
    168     -15.1384      2.00000
    169     -15.1080      2.00000
    170     -15.0941      2.00000
    171     -15.0767      2.00000
    172     -15.0682      2.00000
    173     -15.0488      2.00000
    174     -15.0398      2.00000
    175     -15.0306      2.00000
    176     -15.0074      2.00000
    177     -14.9946      2.00000
    178     -14.9853      2.00000
    179     -14.9765      2.00000
    180     -14.9543      2.00000
    181     -14.9345      2.00000
    182     -14.9212      2.00000
    183     -14.9101      2.00000
    184     -14.8944      2.00000
    185     -14.8812      2.00000
    186     -14.8666      2.00000
    187     -14.8555      2.00000
    188     -14.8453      2.00000
    189     -14.8251      2.00000
    190     -14.8186      2.00000
    191     -14.7904      2.00000
    192     -14.7663      2.00000
    193     -14.7540      2.00000
    194     -14.7361      2.00000
    195     -14.7221      2.00000
    196     -14.5560      2.00000
    197     -14.5294      2.00000
    198     -14.4522      2.00000
    199      -6.5151      2.00000
    200      -5.4243      2.00000
    201      -5.3362      2.00000
    202      -5.2471      2.00000
    203      -5.0851      2.00000
    204      -5.0776      2.00000
    205      -4.9950      2.00000
    206      -4.9769      2.00000
    207      -4.9520      2.00000
    208      -4.9307      2.00000
    209      -4.8823      2.00000
    210      -4.8022      2.00000
    211      -4.7878      2.00000
    212      -4.7446      2.00000
    213      -4.6975      2.00000
    214      -4.6771      2.00000
    215      -4.6642      2.00000
    216      -4.6012      2.00000
    217      -4.5333      2.00000
    218      -3.7192      2.00000
    219      -3.4755      2.00000
    220      -3.3785      2.00000
    221      -3.2575      2.00000
    222      -3.2065      2.00000
    223      -3.1525      2.00000
    224      -3.1339      2.00000
    225      -3.1084      2.00000
    226      -3.0919      2.00000
    227      -3.0595      2.00000
    228      -3.0141      2.00000
    229      -3.0017      2.00000
    230      -2.9587      2.00000
    231      -2.9581      2.00000
    232      -2.9469      2.00000
    233      -2.9352      2.00000
    234      -2.9009      2.00000
    235      -2.8543      2.00000
    236      -2.8337      2.00000
    237      -2.7932      2.00000
    238      -2.7719      2.00000
    239      -2.7683      2.00000
    240      -2.7374      2.00000
    241      -2.7279      2.00000
    242      -2.7204      2.00000
    243      -2.7045      2.00000
    244      -2.6965      2.00000
    245      -2.6902      2.00000
    246      -2.6691      2.00000
    247      -2.6446      2.00000
    248      -2.6327      2.00000
    249      -2.6214      2.00000
    250      -2.5903      2.00000
    251      -2.5826      2.00000
    252      -2.5789      2.00000
    253      -2.5650      2.00000
    254      -2.5314      2.00000
    255      -2.5111      2.00000
    256      -2.4880      2.00000
    257      -2.4799      2.00000
    258      -2.4429      2.00000
    259      -2.4160      2.00000
    260      -2.3914      2.00000
    261      -2.3872      2.00000
    262      -2.3727      2.00000
    263      -2.3423      2.00000
    264      -2.3328      2.00000
    265      -2.2914      2.00000
    266      -2.2825      2.00000
    267      -2.2515      2.00000
    268      -2.2167      2.00000
    269      -2.2000      2.00000
    270      -2.1873      2.00000
    271      -2.1747      2.00000
    272      -2.1473      2.00000
    273      -2.1198      2.00000
    274      -2.0802      2.00000
    275      -2.0220      2.00000
    276      -1.9392      2.00000
    277      -1.6215      2.00000
    278      -1.4934      2.00000
    279      -1.2236      2.00000
    280      -1.1479      2.00000
    281      -1.0902      2.00000
    282      -1.0389      2.00000
    283      -1.0052      2.00000
    284      -0.9903      2.00000
    285      -0.9597      2.00000
    286      -0.8690      2.00000
    287      -0.8515      2.00000
    288      -0.8393      2.00000
    289      -0.8087      2.00000
    290      -0.7833      2.00000
    291      -0.7706      2.00000
    292      -0.7427      2.00000
    293      -0.7334      2.00000
    294      -0.7200      2.00000
    295      -0.6919      2.00000
    296      -0.6824      2.00000
    297      -0.6751      2.00000
    298      -0.6383      2.00000
    299      -0.6212      2.00000
    300      -0.6074      2.00000
    301      -0.5858      2.00000
    302      -0.5582      2.00000
    303      -0.5511      2.00000
    304      -0.5454      2.00000
    305      -0.5313      2.00000
    306      -0.4899      2.00000
    307      -0.4631      2.00000
    308      -0.4588      2.00000
    309      -0.4458      2.00000
    310      -0.4261      2.00000
    311      -0.4051      2.00000
    312      -0.3797      2.00000
    313      -0.3687      2.00000
    314      -0.3639      2.00000
    315      -0.3449      2.00000
    316      -0.3341      2.00000
    317      -0.3063      2.00000
    318      -0.3017      2.00000
    319      -0.2893      2.00000
    320      -0.2827      2.00000
    321      -0.2616      2.00000
    322      -0.2347      2.00000
    323      -0.2309      2.00000
    324      -0.2243      2.00000
    325      -0.2175      2.00000
    326      -0.1945      2.00000
    327      -0.1807      2.00000
    328      -0.1650      2.00000
    329      -0.1572      2.00000
    330      -0.1337      2.00000
    331      -0.1184      2.00000
    332      -0.1181      2.00000
    333      -0.0856      2.00000
    334      -0.0745      2.00000
    335      -0.0522      2.00000
    336      -0.0248      2.00000
    337       0.0012      2.00000
    338       0.0100      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0617      2.00000
    342       0.0763      2.00000
    343       0.0856      2.00000
    344       0.1219      2.00000
    345       0.1515      2.00000
    346       0.1754      2.00000
    347       0.2048      2.00000
    348       0.2138      2.00000
    349       0.2277      2.00000
    350       0.2343      2.00000
    351       0.2586      2.00000
    352       0.2793      2.00000
    353       0.3038      2.00000
    354       0.3309      2.00000
    355       0.3459      2.00000
    356       0.3788      2.00000
    357       0.4109      2.00000
    358       0.4226      2.00000
    359       0.4616      2.00000
    360       0.4754      2.00000
    361       0.4898      2.00000
    362       0.5317      2.00000
    363       0.5476      2.00000
    364       0.5584      2.00000
    365       0.6526      2.00000
    366       0.6719      2.00000
    367       0.6820      2.00000
    368       0.7035      2.00000
    369       0.7212      2.00000
    370       0.7529      2.00000
    371       0.8308      2.00000
    372       0.8586      2.00000
    373       0.9073      2.00000
    374       0.9213      2.00000
    375       0.9740      2.00000
    376       1.0084      2.00000
    377       1.0128      2.00000
    378       1.0467      2.00000
    379       1.0542      2.00000
    380       1.0907      2.00000
    381       1.1057      2.00000
    382       1.1154      2.00000
    383       1.1588      2.00000
    384       1.1645      2.00000
    385       1.1917      2.00000
    386       1.2000      2.00000
    387       1.2202      2.00000
    388       1.2370      2.00000
    389       1.2525      2.00000
    390       1.2656      2.00000
    391       1.2730      2.00000
    392       1.2869      2.00000
    393       1.2899      2.00000
    394       1.3200      2.00000
    395       1.3375      2.00000
    396       1.3473      2.00000
    397       1.3683      2.00000
    398       1.3760      2.00000
    399       1.3992      2.00000
    400       1.4019      2.00000
    401       1.4152      2.00000
    402       1.4327      2.00000
    403       1.4437      2.00000
    404       1.4713      2.00000
    405       1.4724      2.00000
    406       1.4828      2.00000
    407       1.4986      2.00000
    408       1.5101      2.00000
    409       1.5139      2.00000
    410       1.5444      2.00000
    411       1.5522      2.00000
    412       1.5703      2.00000
    413       1.6004      2.00000
    414       1.6131      2.00000
    415       1.6147      2.00000
    416       1.6264      2.00000
    417       1.6496      2.00000
    418       1.6523      2.00000
    419       1.6950      2.00000
    420       1.6988      2.00000
    421       1.7152      2.00000
    422       1.7464      2.00000
    423       1.7667      2.00000
    424       1.7869      2.00000
    425       1.8009      2.00000
    426       1.8231      2.00000
    427       1.8314      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2473      0.00000
    434       7.9439      0.00000
    435       8.0078      0.00000
    436       8.0739      0.00000
    437       8.0798      0.00000
    438       8.1597      0.00000
    439       8.2340      0.00000
    440       8.3519      0.00000
    441       8.4047      0.00000
    442       8.4398      0.00000
    443       8.4734      0.00000
    444       8.5147      0.00000
    445       8.5721      0.00000
    446       8.5955      0.00000
    447       8.6132      0.00000
    448       8.6282      0.00000
    449       8.6629      0.00000
    450       8.6704      0.00000
    451       8.7159      0.00000
    452       8.7436      0.00000
    453       8.7688      0.00000
    454       8.7999      0.00000
    455       8.8181      0.00000
    456       8.8278      0.00000
    457       8.8635      0.00000
    458       8.8865      0.00000
    459       8.9077      0.00000
    460       8.9119      0.00000
    461       8.9509      0.00000
    462       8.9828      0.00000
    463       8.9977      0.00000
    464       9.0045      0.00000
    465       9.0312      0.00000
    466       9.0444      0.00000
    467       9.0735      0.00000
    468       9.0910      0.00000
    469       9.1084      0.00000
    470       9.1239      0.00000
    471       9.1478      0.00000
    472       9.1637      0.00000
    473       9.1789      0.00000
    474       9.2038      0.00000
    475       9.2176      0.00000
    476       9.2294      0.00000
    477       9.2363      0.00000
    478       9.2572      0.00000
    479       9.2613      0.00000
    480       9.2710      0.00000
    481       9.3014      0.00000
    482       9.3148      0.00000
    483       9.3307      0.00000
    484       9.3389      0.00000
    485       9.3646      0.00000
    486       9.3737      0.00000
    487       9.3970      0.00000
    488       9.4034      0.00000
    489       9.4139      0.00000
    490       9.4201      0.00000
    491       9.4377      0.00000
    492       9.4423      0.00000
    493       9.4640      0.00000
    494       9.4770      0.00000
    495       9.4989      0.00000
    496       9.5112      0.00000
    497       9.5280      0.00000
    498       9.5371      0.00000
    499       9.5516      0.00000
    500       9.5679      0.00000
    501       9.5757      0.00000
    502       9.6007      0.00000
    503       9.6073      0.00000
    504       9.6156      0.00000
    505       9.6240      0.00000
    506       9.6373      0.00000
    507       9.6431      0.00000
    508       9.6601      0.00000
    509       9.6776      0.00000
    510       9.6861      0.00000
    511       9.7049      0.00000
    512       9.7115      0.00000
    513       9.7122      0.00000
    514       9.7339      0.00000
    515       9.7673      0.00000
    516       9.7837      0.00000
    517       9.8065      0.00000
    518       9.8199      0.00000
    519       9.8408      0.00000
    520       9.8518      0.00000
    521       9.8553      0.00000
    522       9.8816      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2896      2.00000
      3     -36.2188      2.00000
      4     -36.1653      2.00000
      5     -36.1532      2.00000
      6     -36.1417      2.00000
      7     -36.1013      2.00000
      8     -35.9532      2.00000
      9     -35.8965      2.00000
     10     -35.8817      2.00000
     11     -35.8576      2.00000
     12     -35.8188      2.00000
     13     -35.7720      2.00000
     14     -35.7567      2.00000
     15     -35.7473      2.00000
     16     -35.7318      2.00000
     17     -35.7262      2.00000
     18     -35.7182      2.00000
     19     -35.6923      2.00000
     20     -35.6834      2.00000
     21     -35.6580      2.00000
     22     -35.5375      2.00000
     23     -35.5367      2.00000
     24     -35.5281      2.00000
     25     -35.5164      2.00000
     26     -35.4991      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4302      2.00000
     30     -35.4221      2.00000
     31     -18.8306      2.00000
     32     -18.6503      2.00000
     33     -18.5989      2.00000
     34     -18.3744      2.00000
     35     -18.3605      2.00000
     36     -18.3265      2.00000
     37     -18.3082      2.00000
     38     -18.2619      2.00000
     39     -18.2261      2.00000
     40     -18.2076      2.00000
     41     -18.1156      2.00000
     42     -18.1028      2.00000
     43     -18.0392      2.00000
     44     -18.0282      2.00000
     45     -18.0160      2.00000
     46     -17.9927      2.00000
     47     -17.9833      2.00000
     48     -17.9151      2.00000
     49     -17.8493      2.00000
     50     -17.6551      2.00000
     51     -17.6287      2.00000
     52     -17.5732      2.00000
     53     -17.5255      2.00000
     54     -17.4878      2.00000
     55     -17.4680      2.00000
     56     -17.4347      2.00000
     57     -17.4218      2.00000
     58     -17.3937      2.00000
     59     -17.3577      2.00000
     60     -17.3320      2.00000
     61     -17.3146      2.00000
     62     -17.3000      2.00000
     63     -17.2685      2.00000
     64     -17.2218      2.00000
     65     -17.2201      2.00000
     66     -17.2127      2.00000
     67     -17.2087      2.00000
     68     -17.1933      2.00000
     69     -17.1834      2.00000
     70     -17.1695      2.00000
     71     -17.1635      2.00000
     72     -17.1320      2.00000
     73     -17.1201      2.00000
     74     -17.1019      2.00000
     75     -17.0786      2.00000
     76     -17.0695      2.00000
     77     -17.0558      2.00000
     78     -17.0445      2.00000
     79     -17.0353      2.00000
     80     -17.0259      2.00000
     81     -17.0132      2.00000
     82     -17.0085      2.00000
     83     -17.0000      2.00000
     84     -16.9864      2.00000
     85     -16.9745      2.00000
     86     -16.9687      2.00000
     87     -16.9649      2.00000
     88     -16.9600      2.00000
     89     -16.9520      2.00000
     90     -16.9375      2.00000
     91     -16.9188      2.00000
     92     -16.9114      2.00000
     93     -16.8931      2.00000
     94     -16.8859      2.00000
     95     -16.8775      2.00000
     96     -16.8649      2.00000
     97     -16.8545      2.00000
     98     -16.8437      2.00000
     99     -16.8420      2.00000
    100     -16.8255      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7908      2.00000
    104     -16.7891      2.00000
    105     -16.7846      2.00000
    106     -16.7759      2.00000
    107     -16.7671      2.00000
    108     -16.7545      2.00000
    109     -16.7472      2.00000
    110     -16.7382      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6961      2.00000
    115     -16.6939      2.00000
    116     -16.6877      2.00000
    117     -16.6792      2.00000
    118     -16.6599      2.00000
    119     -16.6444      2.00000
    120     -16.6349      2.00000
    121     -16.6259      2.00000
    122     -16.6136      2.00000
    123     -16.5934      2.00000
    124     -16.5926      2.00000
    125     -16.5763      2.00000
    126     -16.5680      2.00000
    127     -16.5640      2.00000
    128     -16.5521      2.00000
    129     -16.5459      2.00000
    130     -16.5368      2.00000
    131     -16.5271      2.00000
    132     -16.4889      2.00000
    133     -16.4644      2.00000
    134     -16.4340      2.00000
    135     -16.4292      2.00000
    136     -16.3987      2.00000
    137     -16.3952      2.00000
    138     -16.3614      2.00000
    139     -16.3343      2.00000
    140     -15.8614      2.00000
    141     -15.7612      2.00000
    142     -15.7293      2.00000
    143     -15.6884      2.00000
    144     -15.5961      2.00000
    145     -15.5611      2.00000
    146     -15.5354      2.00000
    147     -15.4963      2.00000
    148     -15.4385      2.00000
    149     -15.4073      2.00000
    150     -15.3925      2.00000
    151     -15.3827      2.00000
    152     -15.3760      2.00000
    153     -15.3472      2.00000
    154     -15.3281      2.00000
    155     -15.3162      2.00000
    156     -15.2864      2.00000
    157     -15.2669      2.00000
    158     -15.2389      2.00000
    159     -15.2210      2.00000
    160     -15.2134      2.00000
    161     -15.1977      2.00000
    162     -15.1951      2.00000
    163     -15.1833      2.00000
    164     -15.1777      2.00000
    165     -15.1733      2.00000
    166     -15.1614      2.00000
    167     -15.1578      2.00000
    168     -15.1358      2.00000
    169     -15.1091      2.00000
    170     -15.0958      2.00000
    171     -15.0761      2.00000
    172     -15.0674      2.00000
    173     -15.0474      2.00000
    174     -15.0397      2.00000
    175     -15.0260      2.00000
    176     -15.0035      2.00000
    177     -14.9977      2.00000
    178     -14.9891      2.00000
    179     -14.9745      2.00000
    180     -14.9581      2.00000
    181     -14.9333      2.00000
    182     -14.9226      2.00000
    183     -14.9100      2.00000
    184     -14.8921      2.00000
    185     -14.8875      2.00000
    186     -14.8657      2.00000
    187     -14.8545      2.00000
    188     -14.8396      2.00000
    189     -14.8274      2.00000
    190     -14.8194      2.00000
    191     -14.7891      2.00000
    192     -14.7638      2.00000
    193     -14.7570      2.00000
    194     -14.7356      2.00000
    195     -14.7231      2.00000
    196     -14.5563      2.00000
    197     -14.5291      2.00000
    198     -14.4522      2.00000
    199      -6.5129      2.00000
    200      -5.4228      2.00000
    201      -5.3088      2.00000
    202      -5.2910      2.00000
    203      -5.0864      2.00000
    204      -5.0736      2.00000
    205      -4.9863      2.00000
    206      -4.9624      2.00000
    207      -4.9571      2.00000
    208      -4.9356      2.00000
    209      -4.8802      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7027      2.00000
    214      -4.6738      2.00000
    215      -4.6634      2.00000
    216      -4.6017      2.00000
    217      -4.5340      2.00000
    218      -3.6650      2.00000
    219      -3.4841      2.00000
    220      -3.4003      2.00000
    221      -3.2739      2.00000
    222      -3.2481      2.00000
    223      -3.1939      2.00000
    224      -3.1389      2.00000
    225      -3.0889      2.00000
    226      -3.0672      2.00000
    227      -3.0471      2.00000
    228      -3.0059      2.00000
    229      -2.9838      2.00000
    230      -2.9726      2.00000
    231      -2.9643      2.00000
    232      -2.9564      2.00000
    233      -2.9180      2.00000
    234      -2.9077      2.00000
    235      -2.8599      2.00000
    236      -2.8247      2.00000
    237      -2.7992      2.00000
    238      -2.7904      2.00000
    239      -2.7661      2.00000
    240      -2.7354      2.00000
    241      -2.7272      2.00000
    242      -2.7203      2.00000
    243      -2.7102      2.00000
    244      -2.6987      2.00000
    245      -2.6898      2.00000
    246      -2.6842      2.00000
    247      -2.6486      2.00000
    248      -2.6224      2.00000
    249      -2.6167      2.00000
    250      -2.5872      2.00000
    251      -2.5739      2.00000
    252      -2.5669      2.00000
    253      -2.5528      2.00000
    254      -2.5363      2.00000
    255      -2.5105      2.00000
    256      -2.4923      2.00000
    257      -2.4747      2.00000
    258      -2.4437      2.00000
    259      -2.4170      2.00000
    260      -2.3877      2.00000
    261      -2.3834      2.00000
    262      -2.3711      2.00000
    263      -2.3417      2.00000
    264      -2.3273      2.00000
    265      -2.3065      2.00000
    266      -2.2810      2.00000
    267      -2.2495      2.00000
    268      -2.2168      2.00000
    269      -2.1970      2.00000
    270      -2.1836      2.00000
    271      -2.1748      2.00000
    272      -2.1430      2.00000
    273      -2.1215      2.00000
    274      -2.0829      2.00000
    275      -2.0191      2.00000
    276      -1.9409      2.00000
    277      -1.6215      2.00000
    278      -1.4511      2.00000
    279      -1.2248      2.00000
    280      -1.1655      2.00000
    281      -1.0980      2.00000
    282      -1.0681      2.00000
    283      -0.9976      2.00000
    284      -0.9886      2.00000
    285      -0.9582      2.00000
    286      -0.8743      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8019      2.00000
    290      -0.7894      2.00000
    291      -0.7682      2.00000
    292      -0.7444      2.00000
    293      -0.7384      2.00000
    294      -0.7248      2.00000
    295      -0.6893      2.00000
    296      -0.6737      2.00000
    297      -0.6580      2.00000
    298      -0.6425      2.00000
    299      -0.6317      2.00000
    300      -0.6212      2.00000
    301      -0.5991      2.00000
    302      -0.5607      2.00000
    303      -0.5484      2.00000
    304      -0.5440      2.00000
    305      -0.5373      2.00000
    306      -0.4923      2.00000
    307      -0.4773      2.00000
    308      -0.4511      2.00000
    309      -0.4487      2.00000
    310      -0.4216      2.00000
    311      -0.3904      2.00000
    312      -0.3856      2.00000
    313      -0.3801      2.00000
    314      -0.3625      2.00000
    315      -0.3390      2.00000
    316      -0.3225      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2842      2.00000
    320      -0.2781      2.00000
    321      -0.2679      2.00000
    322      -0.2417      2.00000
    323      -0.2354      2.00000
    324      -0.2254      2.00000
    325      -0.2129      2.00000
    326      -0.2043      2.00000
    327      -0.1802      2.00000
    328      -0.1579      2.00000
    329      -0.1529      2.00000
    330      -0.1403      2.00000
    331      -0.1175      2.00000
    332      -0.1146      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0417      2.00000
    336      -0.0156      2.00000
    337      -0.0058      2.00000
    338       0.0140      2.00000
    339       0.0206      2.00000
    340       0.0501      2.00000
    341       0.0646      2.00000
    342       0.0731      2.00000
    343       0.0778      2.00000
    344       0.1372      2.00000
    345       0.1547      2.00000
    346       0.1619      2.00000
    347       0.2030      2.00000
    348       0.2077      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2543      2.00000
    352       0.2784      2.00000
    353       0.3057      2.00000
    354       0.3355      2.00000
    355       0.3417      2.00000
    356       0.3847      2.00000
    357       0.4052      2.00000
    358       0.4308      2.00000
    359       0.4497      2.00000
    360       0.4805      2.00000
    361       0.4921      2.00000
    362       0.5192      2.00000
    363       0.5513      2.00000
    364       0.5606      2.00000
    365       0.6523      2.00000
    366       0.6812      2.00000
    367       0.6983      2.00000
    368       0.7097      2.00000
    369       0.7253      2.00000
    370       0.7510      2.00000
    371       0.8315      2.00000
    372       0.8606      2.00000
    373       0.9079      2.00000
    374       0.9505      2.00000
    375       0.9536      2.00000
    376       1.0011      2.00000
    377       1.0065      2.00000
    378       1.0403      2.00000
    379       1.0577      2.00000
    380       1.0907      2.00000
    381       1.1037      2.00000
    382       1.1286      2.00000
    383       1.1424      2.00000
    384       1.1507      2.00000
    385       1.1786      2.00000
    386       1.2152      2.00000
    387       1.2192      2.00000
    388       1.2437      2.00000
    389       1.2474      2.00000
    390       1.2603      2.00000
    391       1.2645      2.00000
    392       1.2885      2.00000
    393       1.3036      2.00000
    394       1.3265      2.00000
    395       1.3345      2.00000
    396       1.3468      2.00000
    397       1.3739      2.00000
    398       1.3791      2.00000
    399       1.3872      2.00000
    400       1.4130      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4446      2.00000
    404       1.4542      2.00000
    405       1.4693      2.00000
    406       1.4844      2.00000
    407       1.4950      2.00000
    408       1.5081      2.00000
    409       1.5207      2.00000
    410       1.5351      2.00000
    411       1.5559      2.00000
    412       1.5805      2.00000
    413       1.5918      2.00000
    414       1.6088      2.00000
    415       1.6220      2.00000
    416       1.6272      2.00000
    417       1.6468      2.00000
    418       1.6645      2.00000
    419       1.6872      2.00000
    420       1.7054      2.00000
    421       1.7218      2.00000
    422       1.7476      2.00000
    423       1.7624      2.00000
    424       1.7880      2.00000
    425       1.8041      2.00000
    426       1.8226      2.00000
    427       1.8328      2.00000
    428       1.8771      2.00000
    429       1.9334      2.00000
    430       1.9688      2.00000
    431       1.9901      2.00000
    432       2.0455      2.00000
    433       7.2545      0.00000
    434       7.8712      0.00000
    435       8.0154      0.00000
    436       8.0944      0.00000
    437       8.1039      0.00000
    438       8.1428      0.00000
    439       8.2895      0.00000
    440       8.3779      0.00000
    441       8.3867      0.00000
    442       8.4402      0.00000
    443       8.4650      0.00000
    444       8.5055      0.00000
    445       8.5344      0.00000
    446       8.5799      0.00000
    447       8.6315      0.00000
    448       8.6456      0.00000
    449       8.6795      0.00000
    450       8.7106      0.00000
    451       8.7434      0.00000
    452       8.7475      0.00000
    453       8.7567      0.00000
    454       8.7788      0.00000
    455       8.8205      0.00000
    456       8.8410      0.00000
    457       8.8720      0.00000
    458       8.8903      0.00000
    459       8.9158      0.00000
    460       8.9215      0.00000
    461       8.9393      0.00000
    462       8.9472      0.00000
    463       8.9898      0.00000
    464       9.0089      0.00000
    465       9.0364      0.00000
    466       9.0369      0.00000
    467       9.0611      0.00000
    468       9.0834      0.00000
    469       9.1060      0.00000
    470       9.1248      0.00000
    471       9.1389      0.00000
    472       9.1455      0.00000
    473       9.1652      0.00000
    474       9.1811      0.00000
    475       9.1958      0.00000
    476       9.2183      0.00000
    477       9.2288      0.00000
    478       9.2506      0.00000
    479       9.2734      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3057      0.00000
    483       9.3273      0.00000
    484       9.3425      0.00000
    485       9.3596      0.00000
    486       9.3649      0.00000
    487       9.3812      0.00000
    488       9.3839      0.00000
    489       9.4039      0.00000
    490       9.4216      0.00000
    491       9.4384      0.00000
    492       9.4458      0.00000
    493       9.4643      0.00000
    494       9.4955      0.00000
    495       9.5051      0.00000
    496       9.5209      0.00000
    497       9.5279      0.00000
    498       9.5547      0.00000
    499       9.5555      0.00000
    500       9.5616      0.00000
    501       9.5764      0.00000
    502       9.5907      0.00000
    503       9.5968      0.00000
    504       9.6133      0.00000
    505       9.6268      0.00000
    506       9.6336      0.00000
    507       9.6398      0.00000
    508       9.6518      0.00000
    509       9.6707      0.00000
    510       9.6927      0.00000
    511       9.6947      0.00000
    512       9.7171      0.00000
    513       9.7237      0.00000
    514       9.7418      0.00000
    515       9.7576      0.00000
    516       9.7733      0.00000
    517       9.8144      0.00000
    518       9.8261      0.00000
    519       9.8445      0.00000
    520       9.8591      0.00000
    521       9.8605      0.00000
    522       9.8847      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4164      2.00000
      2     -36.2896      2.00000
      3     -36.2188      2.00000
      4     -36.1653      2.00000
      5     -36.1532      2.00000
      6     -36.1417      2.00000
      7     -36.1013      2.00000
      8     -35.9532      2.00000
      9     -35.8965      2.00000
     10     -35.8817      2.00000
     11     -35.8576      2.00000
     12     -35.8188      2.00000
     13     -35.7720      2.00000
     14     -35.7567      2.00000
     15     -35.7473      2.00000
     16     -35.7318      2.00000
     17     -35.7262      2.00000
     18     -35.7182      2.00000
     19     -35.6923      2.00000
     20     -35.6834      2.00000
     21     -35.6580      2.00000
     22     -35.5375      2.00000
     23     -35.5367      2.00000
     24     -35.5281      2.00000
     25     -35.5164      2.00000
     26     -35.4991      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4302      2.00000
     30     -35.4221      2.00000
     31     -18.8075      2.00000
     32     -18.6552      2.00000
     33     -18.6140      2.00000
     34     -18.3792      2.00000
     35     -18.3694      2.00000
     36     -18.3340      2.00000
     37     -18.2941      2.00000
     38     -18.2692      2.00000
     39     -18.2382      2.00000
     40     -18.2055      2.00000
     41     -18.1128      2.00000
     42     -18.1005      2.00000
     43     -18.0399      2.00000
     44     -18.0370      2.00000
     45     -18.0172      2.00000
     46     -17.9966      2.00000
     47     -17.9773      2.00000
     48     -17.9079      2.00000
     49     -17.8508      2.00000
     50     -17.6718      2.00000
     51     -17.5787      2.00000
     52     -17.5540      2.00000
     53     -17.5284      2.00000
     54     -17.5205      2.00000
     55     -17.4828      2.00000
     56     -17.4123      2.00000
     57     -17.3963      2.00000
     58     -17.3754      2.00000
     59     -17.3510      2.00000
     60     -17.3341      2.00000
     61     -17.3178      2.00000
     62     -17.3142      2.00000
     63     -17.2881      2.00000
     64     -17.2380      2.00000
     65     -17.2144      2.00000
     66     -17.2132      2.00000
     67     -17.2064      2.00000
     68     -17.1911      2.00000
     69     -17.1751      2.00000
     70     -17.1743      2.00000
     71     -17.1613      2.00000
     72     -17.1373      2.00000
     73     -17.1261      2.00000
     74     -17.1118      2.00000
     75     -17.0853      2.00000
     76     -17.0733      2.00000
     77     -17.0636      2.00000
     78     -17.0414      2.00000
     79     -17.0351      2.00000
     80     -17.0213      2.00000
     81     -17.0140      2.00000
     82     -17.0092      2.00000
     83     -16.9980      2.00000
     84     -16.9826      2.00000
     85     -16.9714      2.00000
     86     -16.9649      2.00000
     87     -16.9540      2.00000
     88     -16.9537      2.00000
     89     -16.9466      2.00000
     90     -16.9290      2.00000
     91     -16.9237      2.00000
     92     -16.9155      2.00000
     93     -16.9025      2.00000
     94     -16.8946      2.00000
     95     -16.8845      2.00000
     96     -16.8649      2.00000
     97     -16.8604      2.00000
     98     -16.8482      2.00000
     99     -16.8349      2.00000
    100     -16.8283      2.00000
    101     -16.8214      2.00000
    102     -16.8036      2.00000
    103     -16.7923      2.00000
    104     -16.7860      2.00000
    105     -16.7788      2.00000
    106     -16.7748      2.00000
    107     -16.7683      2.00000
    108     -16.7632      2.00000
    109     -16.7419      2.00000
    110     -16.7341      2.00000
    111     -16.7275      2.00000
    112     -16.7174      2.00000
    113     -16.7076      2.00000
    114     -16.6976      2.00000
    115     -16.6974      2.00000
    116     -16.6785      2.00000
    117     -16.6756      2.00000
    118     -16.6697      2.00000
    119     -16.6488      2.00000
    120     -16.6394      2.00000
    121     -16.6227      2.00000
    122     -16.6145      2.00000
    123     -16.5955      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5693      2.00000
    127     -16.5642      2.00000
    128     -16.5496      2.00000
    129     -16.5433      2.00000
    130     -16.5394      2.00000
    131     -16.5307      2.00000
    132     -16.4825      2.00000
    133     -16.4662      2.00000
    134     -16.4304      2.00000
    135     -16.4280      2.00000
    136     -16.3988      2.00000
    137     -16.3980      2.00000
    138     -16.3627      2.00000
    139     -16.3336      2.00000
    140     -15.8828      2.00000
    141     -15.7445      2.00000
    142     -15.7254      2.00000
    143     -15.6807      2.00000
    144     -15.5917      2.00000
    145     -15.5619      2.00000
    146     -15.5465      2.00000
    147     -15.4759      2.00000
    148     -15.4557      2.00000
    149     -15.4097      2.00000
    150     -15.4090      2.00000
    151     -15.3682      2.00000
    152     -15.3584      2.00000
    153     -15.3429      2.00000
    154     -15.3340      2.00000
    155     -15.3225      2.00000
    156     -15.2898      2.00000
    157     -15.2737      2.00000
    158     -15.2402      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2016      2.00000
    162     -15.1954      2.00000
    163     -15.1897      2.00000
    164     -15.1745      2.00000
    165     -15.1703      2.00000
    166     -15.1661      2.00000
    167     -15.1609      2.00000
    168     -15.1312      2.00000
    169     -15.1098      2.00000
    170     -15.0926      2.00000
    171     -15.0819      2.00000
    172     -15.0684      2.00000
    173     -15.0468      2.00000
    174     -15.0419      2.00000
    175     -15.0240      2.00000
    176     -15.0071      2.00000
    177     -14.9962      2.00000
    178     -14.9825      2.00000
    179     -14.9768      2.00000
    180     -14.9576      2.00000
    181     -14.9335      2.00000
    182     -14.9206      2.00000
    183     -14.9131      2.00000
    184     -14.8892      2.00000
    185     -14.8865      2.00000
    186     -14.8636      2.00000
    187     -14.8562      2.00000
    188     -14.8455      2.00000
    189     -14.8237      2.00000
    190     -14.8189      2.00000
    191     -14.7903      2.00000
    192     -14.7665      2.00000
    193     -14.7549      2.00000
    194     -14.7362      2.00000
    195     -14.7240      2.00000
    196     -14.5556      2.00000
    197     -14.5285      2.00000
    198     -14.4527      2.00000
    199      -6.5078      2.00000
    200      -5.4325      2.00000
    201      -5.3402      2.00000
    202      -5.2441      2.00000
    203      -5.0815      2.00000
    204      -5.0779      2.00000
    205      -4.9861      2.00000
    206      -4.9710      2.00000
    207      -4.9647      2.00000
    208      -4.9330      2.00000
    209      -4.8773      2.00000
    210      -4.7979      2.00000
    211      -4.7913      2.00000
    212      -4.7477      2.00000
    213      -4.7069      2.00000
    214      -4.6738      2.00000
    215      -4.6595      2.00000
    216      -4.5992      2.00000
    217      -4.5349      2.00000
    218      -3.6653      2.00000
    219      -3.4413      2.00000
    220      -3.3963      2.00000
    221      -3.2766      2.00000
    222      -3.2399      2.00000
    223      -3.1621      2.00000
    224      -3.1057      2.00000
    225      -3.1005      2.00000
    226      -3.0811      2.00000
    227      -3.0778      2.00000
    228      -3.0130      2.00000
    229      -2.9962      2.00000
    230      -2.9770      2.00000
    231      -2.9571      2.00000
    232      -2.9266      2.00000
    233      -2.9176      2.00000
    234      -2.9020      2.00000
    235      -2.8663      2.00000
    236      -2.8279      2.00000
    237      -2.8142      2.00000
    238      -2.7820      2.00000
    239      -2.7602      2.00000
    240      -2.7475      2.00000
    241      -2.7460      2.00000
    242      -2.7254      2.00000
    243      -2.7149      2.00000
    244      -2.7042      2.00000
    245      -2.6957      2.00000
    246      -2.6679      2.00000
    247      -2.6599      2.00000
    248      -2.6308      2.00000
    249      -2.6143      2.00000
    250      -2.5917      2.00000
    251      -2.5787      2.00000
    252      -2.5636      2.00000
    253      -2.5565      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4895      2.00000
    257      -2.4759      2.00000
    258      -2.4406      2.00000
    259      -2.4144      2.00000
    260      -2.3973      2.00000
    261      -2.3852      2.00000
    262      -2.3737      2.00000
    263      -2.3398      2.00000
    264      -2.3344      2.00000
    265      -2.2969      2.00000
    266      -2.2812      2.00000
    267      -2.2519      2.00000
    268      -2.2208      2.00000
    269      -2.2015      2.00000
    270      -2.1844      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1190      2.00000
    274      -2.0782      2.00000
    275      -2.0165      2.00000
    276      -1.9397      2.00000
    277      -1.6225      2.00000
    278      -1.5197      2.00000
    279      -1.2278      2.00000
    280      -1.1338      2.00000
    281      -1.0898      2.00000
    282      -1.0424      2.00000
    283      -0.9773      2.00000
    284      -0.9691      2.00000
    285      -0.9536      2.00000
    286      -0.9083      2.00000
    287      -0.8692      2.00000
    288      -0.8214      2.00000
    289      -0.8047      2.00000
    290      -0.7870      2.00000
    291      -0.7672      2.00000
    292      -0.7618      2.00000
    293      -0.7217      2.00000
    294      -0.7155      2.00000
    295      -0.6947      2.00000
    296      -0.6833      2.00000
    297      -0.6752      2.00000
    298      -0.6497      2.00000
    299      -0.6288      2.00000
    300      -0.6230      2.00000
    301      -0.6091      2.00000
    302      -0.5573      2.00000
    303      -0.5488      2.00000
    304      -0.5361      2.00000
    305      -0.5200      2.00000
    306      -0.4910      2.00000
    307      -0.4694      2.00000
    308      -0.4575      2.00000
    309      -0.4456      2.00000
    310      -0.4241      2.00000
    311      -0.3812      2.00000
    312      -0.3799      2.00000
    313      -0.3751      2.00000
    314      -0.3578      2.00000
    315      -0.3477      2.00000
    316      -0.3204      2.00000
    317      -0.3100      2.00000
    318      -0.2966      2.00000
    319      -0.2886      2.00000
    320      -0.2767      2.00000
    321      -0.2651      2.00000
    322      -0.2494      2.00000
    323      -0.2383      2.00000
    324      -0.2246      2.00000
    325      -0.2141      2.00000
    326      -0.2080      2.00000
    327      -0.1794      2.00000
    328      -0.1665      2.00000
    329      -0.1397      2.00000
    330      -0.1297      2.00000
    331      -0.1235      2.00000
    332      -0.1128      2.00000
    333      -0.0876      2.00000
    334      -0.0640      2.00000
    335      -0.0594      2.00000
    336      -0.0130      2.00000
    337       0.0060      2.00000
    338       0.0108      2.00000
    339       0.0272      2.00000
    340       0.0478      2.00000
    341       0.0755      2.00000
    342       0.0817      2.00000
    343       0.0870      2.00000
    344       0.1209      2.00000
    345       0.1591      2.00000
    346       0.1679      2.00000
    347       0.1994      2.00000
    348       0.2140      2.00000
    349       0.2220      2.00000
    350       0.2425      2.00000
    351       0.2527      2.00000
    352       0.2793      2.00000
    353       0.3023      2.00000
    354       0.3361      2.00000
    355       0.3482      2.00000
    356       0.3845      2.00000
    357       0.4065      2.00000
    358       0.4243      2.00000
    359       0.4552      2.00000
    360       0.4772      2.00000
    361       0.4923      2.00000
    362       0.5271      2.00000
    363       0.5513      2.00000
    364       0.5564      2.00000
    365       0.6508      2.00000
    366       0.6545      2.00000
    367       0.6802      2.00000
    368       0.7069      2.00000
    369       0.7233      2.00000
    370       0.8070      2.00000
    371       0.8266      2.00000
    372       0.8679      2.00000
    373       0.9087      2.00000
    374       0.9187      2.00000
    375       0.9555      2.00000
    376       0.9966      2.00000
    377       1.0222      2.00000
    378       1.0468      2.00000
    379       1.0513      2.00000
    380       1.0756      2.00000
    381       1.0879      2.00000
    382       1.1046      2.00000
    383       1.1462      2.00000
    384       1.1726      2.00000
    385       1.1960      2.00000
    386       1.2089      2.00000
    387       1.2249      2.00000
    388       1.2419      2.00000
    389       1.2486      2.00000
    390       1.2570      2.00000
    391       1.2730      2.00000
    392       1.2824      2.00000
    393       1.2934      2.00000
    394       1.3268      2.00000
    395       1.3402      2.00000
    396       1.3480      2.00000
    397       1.3739      2.00000
    398       1.3932      2.00000
    399       1.3965      2.00000
    400       1.4054      2.00000
    401       1.4174      2.00000
    402       1.4312      2.00000
    403       1.4332      2.00000
    404       1.4647      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5096      2.00000
    408       1.5145      2.00000
    409       1.5225      2.00000
    410       1.5335      2.00000
    411       1.5567      2.00000
    412       1.5747      2.00000
    413       1.5982      2.00000
    414       1.6094      2.00000
    415       1.6162      2.00000
    416       1.6250      2.00000
    417       1.6463      2.00000
    418       1.6659      2.00000
    419       1.6925      2.00000
    420       1.7004      2.00000
    421       1.7143      2.00000
    422       1.7376      2.00000
    423       1.7668      2.00000
    424       1.7813      2.00000
    425       1.8056      2.00000
    426       1.8220      2.00000
    427       1.8391      2.00000
    428       1.8721      2.00000
    429       1.9342      2.00000
    430       1.9687      2.00000
    431       1.9918      2.00000
    432       2.0458      2.00000
    433       7.2098      0.00000
    434       7.9340      0.00000
    435       7.9910      0.00000
    436       8.0596      0.00000
    437       8.1175      0.00000
    438       8.1380      0.00000
    439       8.2739      0.00000
    440       8.3358      0.00000
    441       8.4034      0.00000
    442       8.4705      0.00000
    443       8.4890      0.00000
    444       8.5117      0.00000
    445       8.5640      0.00000
    446       8.6004      0.00000
    447       8.6095      0.00000
    448       8.6370      0.00000
    449       8.6659      0.00000
    450       8.6950      0.00000
    451       8.7139      0.00000
    452       8.7406      0.00000
    453       8.7700      0.00000
    454       8.7987      0.00000
    455       8.8266      0.00000
    456       8.8435      0.00000
    457       8.8551      0.00000
    458       8.8784      0.00000
    459       8.8990      0.00000
    460       8.9434      0.00000
    461       8.9580      0.00000
    462       8.9746      0.00000
    463       8.9953      0.00000
    464       9.0164      0.00000
    465       9.0308      0.00000
    466       9.0457      0.00000
    467       9.0552      0.00000
    468       9.0968      0.00000
    469       9.1132      0.00000
    470       9.1417      0.00000
    471       9.1506      0.00000
    472       9.1638      0.00000
    473       9.1874      0.00000
    474       9.1984      0.00000
    475       9.2144      0.00000
    476       9.2248      0.00000
    477       9.2355      0.00000
    478       9.2410      0.00000
    479       9.2558      0.00000
    480       9.2644      0.00000
    481       9.2965      0.00000
    482       9.3088      0.00000
    483       9.3350      0.00000
    484       9.3444      0.00000
    485       9.3579      0.00000
    486       9.3677      0.00000
    487       9.3739      0.00000
    488       9.3884      0.00000
    489       9.4041      0.00000
    490       9.4085      0.00000
    491       9.4323      0.00000
    492       9.4352      0.00000
    493       9.4653      0.00000
    494       9.4770      0.00000
    495       9.4933      0.00000
    496       9.5218      0.00000
    497       9.5388      0.00000
    498       9.5498      0.00000
    499       9.5683      0.00000
    500       9.5746      0.00000
    501       9.5862      0.00000
    502       9.5982      0.00000
    503       9.6022      0.00000
    504       9.6150      0.00000
    505       9.6271      0.00000
    506       9.6482      0.00000
    507       9.6569      0.00000
    508       9.6635      0.00000
    509       9.6857      0.00000
    510       9.7005      0.00000
    511       9.7065      0.00000
    512       9.7165      0.00000
    513       9.7227      0.00000
    514       9.7405      0.00000
    515       9.7627      0.00000
    516       9.7801      0.00000
    517       9.7979      0.00000
    518       9.8085      0.00000
    519       9.8258      0.00000
    520       9.8530      0.00000
    521       9.8611      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.42721-16755.99764-15822.59250     4.85438     1.40141   -50.93354
  Hartree  5566.04568  5664.31818  6099.06779     4.09531     3.83669   -25.38581
  E(xc)   -4054.09769 -4053.40672 -4049.03904     0.14001    -0.23886    -0.10148
  Local   -1895.24517 -2173.49689 -3467.03310    -5.36522   -10.58019    71.32489
  n-local -2183.70403 -2182.94002 -2200.10833     0.16074     1.04369    -0.86731
  augment  1164.25291  1163.48401  1164.41251    -0.27701     0.16998     0.46899
  Kinetic 15141.81585 15124.42223 15062.48185    -6.03485     3.06231     5.33913
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45618   -49.71336   -48.90735    -2.42665    -1.30497    -0.15512
  in kB     -47.38399   -48.61336   -47.82518    -2.37296    -1.27609    -0.15169
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.587E+01 -.127E+03   0.178E+02 -.964E+01 0.265E+02   -.800E-03 -.652E-03 -.720E-04
   0.974E+02 0.564E+01 0.982E+02   -.117E+03 0.265E+01 -.125E+03   0.198E+02 -.829E+01 0.266E+02   0.104E-02 0.112E-02 -.528E-03
   0.107E+03 0.784E+01 0.913E+02   -.125E+03 0.239E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   -.916E-03 0.330E-03 0.103E-03
   -.889E+02 0.409E+01 -.987E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.250E-03 -.234E-03 -.133E-03
   -.113E+03 0.360E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.885E+01 -.272E+02   0.708E-03 0.608E-03 0.149E-03
   -.903E+02 -.925E+00 -.994E+02   0.107E+03 -.967E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   0.828E-04 -.537E-03 -.204E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.933E+00 0.199E+02 0.265E+02   -.139E-03 -.462E-03 -.179E-03
   -.544E+02 0.758E+02 0.997E+02   0.576E+02 -.963E+02 -.127E+03   -.324E+01 0.205E+02 0.272E+02   -.114E-02 0.329E-03 -.787E-03
   -.650E+02 0.898E+02 0.846E+02   0.657E+02 -.110E+03 -.110E+03   -.642E+00 0.201E+02 0.250E+02   0.125E-02 -.101E-03 0.304E-03
   0.401E+02 -.742E+02 -.101E+03   -.391E+02 0.938E+02 0.128E+03   -.104E+01 -.196E+02 -.267E+02   -.620E-03 0.238E-05 -.322E-03
   0.676E+02 -.894E+02 -.103E+03   -.710E+02 0.110E+03 0.131E+03   0.332E+01 -.207E+02 -.275E+02   -.899E-03 -.185E-03 0.115E-03
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.378E+00 -.197E+02 -.275E+02   -.678E-03 -.483E-03 -.483E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.973E+01 0.270E+02   -.211E-03 -.925E-03 -.406E-03
   -.362E+02 -.838E+02 0.994E+02   0.529E+02 0.931E+02 -.127E+03   -.167E+02 -.936E+01 0.279E+02   0.452E-05 0.156E-02 0.141E-03
   -.436E+02 -.926E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.811E+01 0.266E+02   -.207E-03 -.116E-02 -.483E-03
   0.414E+02 0.696E+02 -.103E+03   -.585E+02 -.771E+02 0.130E+03   0.171E+02 0.754E+01 -.271E+02   -.584E-04 -.435E-03 -.173E-03
   0.560E+02 0.714E+02 -.987E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.638E+01 -.290E+02   0.245E-02 0.426E-02 0.167E-02
   0.412E+02 0.759E+02 -.101E+03   -.585E+02 -.843E+02 0.129E+03   0.173E+02 0.846E+01 -.279E+02   -.952E-04 0.531E-03 0.172E-03
   -.912E+02 -.554E+01 0.101E+03   0.108E+03 -.371E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   -.331E-03 -.626E-03 -.813E-04
   -.995E+02 -.114E+01 0.990E+02   0.116E+03 -.838E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.600E-03 0.195E-03 0.734E-04
   -.909E+02 -.137E+01 0.104E+03   0.108E+03 -.825E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   -.922E-03 -.339E-03 -.457E-03
   0.855E+02 0.114E+01 -.102E+03   -.102E+03 0.940E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   -.140E-03 -.481E-03 -.110E-03
   0.906E+02 0.215E+01 -.919E+02   -.106E+03 0.846E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.345E-03 0.305E-03 -.239E-03
   0.843E+02 0.663E+01 -.101E+03   -.100E+03 0.321E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.481E-03 -.571E-04 -.342E-03
   0.514E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.774E-01 -.199E+02 0.272E+02   -.705E-03 -.167E-03 0.119E-03
   0.574E+02 -.831E+02 0.996E+02   -.574E+02 0.103E+03 -.128E+03   0.297E-02 -.196E+02 0.283E+02   0.376E-03 -.248E-03 0.305E-04
   0.497E+02 -.791E+02 0.104E+03   -.495E+02 0.987E+02 -.130E+03   -.206E+00 -.196E+02 0.265E+02   0.442E-03 -.140E-03 -.483E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.947E+02 0.128E+03   0.146E+01 0.194E+02 -.272E+02   -.540E-03 -.315E-03 0.108E-03
   -.516E+02 0.812E+02 -.842E+02   0.487E+02 -.101E+03 0.110E+03   0.288E+01 0.196E+02 -.254E+02   0.516E-03 -.337E-03 -.417E-03
   -.504E+02 0.775E+02 -.989E+02   0.497E+02 -.976E+02 0.127E+03   0.749E+00 0.200E+02 -.280E+02   -.572E-03 -.412E-03 -.214E-04
   0.434E+02 0.842E+02 0.999E+02   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.129E-03 0.123E-03 -.301E-03
   0.526E+02 0.627E+02 0.110E+03   -.678E+02 -.722E+02 -.136E+03   0.152E+02 0.945E+01 0.260E+02   0.235E-03 0.176E-04 0.177E-02
   0.471E+02 0.817E+02 0.986E+02   -.644E+02 -.922E+02 -.124E+03   0.174E+02 0.105E+02 0.257E+02   -.850E-04 -.167E-02 0.120E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.945E+01 -.268E+02   -.262E-03 -.103E-03 -.356E-03
   -.497E+02 -.806E+02 -.104E+03   0.678E+02 0.896E+02 0.129E+03   -.181E+02 -.899E+01 -.256E+02   0.207E-03 -.220E-04 0.889E-04
   -.418E+02 -.851E+02 -.978E+02   0.593E+02 0.968E+02 0.125E+03   -.175E+02 -.117E+02 -.274E+02   0.263E-03 0.250E-02 -.122E-02
   -.642E+02 -.237E+02 -.200E+01   0.900E+02 0.429E+02 0.243E+01   -.258E+02 -.192E+02 -.432E+00   -.367E-03 -.251E-03 0.509E-04
   -.730E+02 -.269E+02 -.124E+02   0.990E+02 0.458E+02 0.140E+02   -.259E+02 -.190E+02 -.154E+01   0.716E-03 -.677E-03 -.368E-03
   -.624E+02 -.251E+02 -.907E+00   0.884E+02 0.443E+02 0.154E+01   -.260E+02 -.191E+02 -.627E+00   0.461E-04 -.169E-03 0.856E-03
   0.617E+02 0.240E+02 0.230E+01   -.875E+02 -.430E+02 -.288E+01   0.258E+02 0.190E+02 0.575E+00   -.110E-03 -.135E-03 0.750E-04
   0.743E+02 0.190E+02 0.162E+00   -.978E+02 -.409E+02 -.593E+00   0.236E+02 0.219E+02 0.429E+00   0.157E-02 -.138E-02 0.123E-04
   0.652E+02 0.228E+02 0.430E+01   -.909E+02 -.419E+02 -.446E+01   0.257E+02 0.191E+02 0.153E+00   -.230E-03 -.279E-03 -.855E-03
   0.524E+02 -.416E+02 -.174E+01   -.819E+02 0.543E+02 0.193E+01   0.295E+02 -.127E+02 -.187E+00   -.302E-03 -.525E-03 -.246E-03
   0.534E+02 -.372E+02 -.567E+01   -.828E+02 0.508E+02 0.549E+01   0.295E+02 -.136E+02 0.185E+00   -.249E-03 -.729E-03 -.119E-03
   0.506E+02 -.522E+02 0.117E+01   -.799E+02 0.651E+02 -.550E+00   0.293E+02 -.129E+02 -.620E+00   0.306E-03 0.381E-03 -.107E-03
   -.525E+02 0.457E+02 0.156E+01   0.818E+02 -.584E+02 -.184E+01   -.293E+02 0.127E+02 0.274E+00   -.171E-03 -.318E-03 -.183E-03
   -.587E+02 0.234E+02 0.624E+01   0.894E+02 -.350E+02 -.682E+01   -.307E+02 0.117E+02 0.585E+00   0.480E-03 0.116E-02 0.416E-03
   -.524E+02 0.420E+02 0.354E+01   0.818E+02 -.549E+02 -.356E+01   -.294E+02 0.128E+02 0.259E-01   -.327E-04 -.643E-03 -.211E-04
   0.115E+02 0.666E+02 0.447E+01   -.776E+01 -.984E+02 -.488E+01   -.373E+01 0.319E+02 0.404E+00   -.643E-03 -.628E-03 -.978E-04
   0.121E+02 0.706E+02 0.395E+01   -.778E+01 -.102E+03 -.477E+01   -.433E+01 0.317E+02 0.819E+00   -.859E-03 -.558E-04 -.227E-03
   0.912E+01 0.709E+02 0.124E+02   -.542E+01 -.103E+03 -.131E+02   -.370E+01 0.321E+02 0.690E+00   -.874E-03 0.156E-04 -.366E-03
   -.959E+01 -.691E+02 -.697E+01   0.612E+01 0.101E+03 0.767E+01   0.347E+01 -.320E+02 -.697E+00   -.554E-03 -.535E-03 -.159E-03
   0.151E+02 -.556E+02 -.550E+01   -.226E+02 0.867E+02 0.574E+01   0.752E+01 -.312E+02 -.233E+00   0.604E-04 0.512E-03 0.290E-03
   -.112E+02 -.658E+02 -.355E+01   0.748E+01 0.975E+02 0.433E+01   0.373E+01 -.318E+02 -.780E+00   -.335E-03 -.262E-03 0.151E-04
   -.860E+02 0.133E+02 0.631E+01   0.114E+03 0.148E+01 -.743E+01   -.285E+02 -.148E+02 0.112E+01   -.434E-03 -.659E-03 -.429E-03
   -.843E+02 0.836E+01 0.170E+02   0.113E+03 0.702E+01 -.200E+02   -.282E+02 -.154E+02 0.302E+01   0.229E-03 -.272E-03 0.438E-03
   -.875E+02 0.177E+02 0.659E+01   0.116E+03 -.282E+01 -.736E+01   -.285E+02 -.149E+02 0.763E+00   -.130E-03 -.356E-03 -.653E-03
   0.865E+02 -.133E+02 -.435E+01   -.115E+03 -.142E+01 0.422E+01   0.286E+02 0.147E+02 0.132E+00   -.257E-03 -.558E-03 0.674E-04
   0.670E+02 0.103E+02 -.218E+02   -.933E+02 -.271E+02 0.242E+02   0.262E+02 0.168E+02 -.241E+01   0.700E-04 0.297E-03 0.721E-03
   0.853E+02 -.122E+02 0.163E+01   -.114E+03 -.259E+01 -.158E+01   0.285E+02 0.148E+02 -.489E-01   -.386E-03 -.314E-03 0.226E-03
   0.317E+02 -.810E+02 0.521E+01   -.588E+02 0.983E+02 -.624E+01   0.270E+02 -.172E+02 0.103E+01   -.446E-03 -.242E-03 -.214E-03
   0.304E+02 -.795E+02 0.636E+01   -.576E+02 0.967E+02 -.874E+01   0.272E+02 -.173E+02 0.238E+01   0.205E-03 0.163E-03 0.492E-03
   0.323E+02 -.869E+02 0.477E+01   -.596E+02 0.104E+03 -.538E+01   0.273E+02 -.174E+02 0.611E+00   0.261E-03 -.244E-03 -.173E-03
   -.330E+02 0.820E+02 -.248E+01   0.602E+02 -.994E+02 0.208E+01   -.271E+02 0.174E+02 0.402E+00   -.299E-03 -.315E-04 0.915E-04
   -.560E+02 0.514E+02 -.175E+01   0.842E+02 -.648E+02 0.270E+01   -.282E+02 0.134E+02 -.945E+00   0.705E-03 -.168E-04 0.354E-03
   -.322E+02 0.800E+02 0.120E+01   0.593E+02 -.972E+02 -.116E+01   -.271E+02 0.172E+02 -.406E-01   -.296E-03 -.246E-03 -.229E-03
   0.548E+02 0.674E+02 -.309E+01   -.562E+02 -.994E+02 0.325E+01   0.140E+01 0.320E+02 -.152E+00   -.151E-03 -.394E-03 0.816E-04
   0.638E+02 0.688E+02 -.903E+01   -.661E+02 -.101E+03 0.915E+01   0.230E+01 0.321E+02 -.128E+00   0.502E-03 -.133E-03 -.794E-03
   0.528E+02 0.641E+02 -.110E+02   -.541E+02 -.960E+02 0.131E+02   0.126E+01 0.320E+02 -.213E+01   0.140E-03 0.339E-03 0.153E-02
   -.518E+02 -.672E+02 0.927E+01   0.532E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.208E+01   -.595E-04 -.154E-03 0.379E-04
   -.408E+02 -.668E+02 0.253E+02   0.411E+02 0.989E+02 -.308E+02   -.289E+00 -.320E+02 0.553E+01   0.963E-03 0.638E-03 -.111E-02
   -.547E+02 -.687E+02 0.110E+02   0.561E+02 0.101E+03 -.123E+02   -.143E+01 -.321E+02 0.133E+01   -.211E-04 -.453E-03 -.119E-02
   -.509E-01 0.204E+00 0.310E+02   0.223E+00 0.272E+00 -.639E+02   -.174E+00 -.477E+00 0.329E+02   -.196E-03 -.294E-03 -.154E-03
   -.305E+01 -.220E+01 0.197E+02   0.487E+01 0.654E+01 -.525E+02   -.181E+01 -.434E+01 0.329E+02   0.105E-02 0.149E-02 -.275E-03
   0.224E+01 0.265E+01 0.517E+02   -.205E+01 -.192E+01 -.845E+02   -.194E+00 -.724E+00 0.328E+02   0.347E-03 0.363E-03 -.285E-02
   -.521E+00 0.743E-01 0.279E+02   0.936E+00 0.762E+00 -.607E+02   -.416E+00 -.836E+00 0.329E+02   -.762E-04 0.761E-04 -.652E-03
   0.398E+02 0.903E+02 0.107E+01   -.504E+02 -.119E+03 -.231E+02   0.106E+02 0.291E+02 0.220E+02   0.208E-03 0.144E-02 0.404E-02
   0.434E+00 -.485E-01 0.354E+02   -.313E+00 0.644E+00 -.682E+02   -.122E+00 -.597E+00 0.329E+02   -.146E-03 -.256E-03 0.117E-03
   0.107E+03 0.465E+02 0.441E+01   -.105E+03 -.474E+02 -.430E+01   -.191E+01 0.810E+00 -.108E+00   0.399E-04 -.128E-03 -.111E-03
   0.100E+03 0.348E+02 -.267E+02   -.984E+02 -.358E+02 0.254E+02   -.188E+01 0.977E+00 0.132E+01   0.481E-03 0.424E-03 -.264E-03
   0.115E+03 0.547E+02 0.206E+02   -.113E+03 -.554E+02 -.197E+02   -.186E+01 0.718E+00 -.892E+00   -.110E-03 -.264E-03 -.251E-03
   -.108E+03 -.483E+02 -.495E+01   0.106E+03 0.491E+02 0.450E+01   0.200E+01 -.754E+00 0.456E+00   0.941E-04 0.893E-04 -.861E-04
   -.121E+03 -.797E+02 -.999E+01   0.118E+03 0.785E+02 0.989E+01   0.310E+01 0.120E+01 0.968E-01   0.300E-04 0.952E-04 0.818E-03
   -.107E+03 -.458E+02 0.179E+02   0.105E+03 0.466E+02 -.173E+02   0.200E+01 -.792E+00 -.561E+00   0.283E-04 -.169E-03 -.427E-03
   -.964E+02 0.691E+02 0.492E+01   0.960E+02 -.670E+02 -.489E+01   0.340E+00 -.208E+01 -.322E-01   0.737E-04 -.144E-03 -.141E-03
   -.958E+02 0.665E+02 -.158E+02   0.956E+02 -.647E+02 0.148E+02   0.245E+00 -.184E+01 0.923E+00   0.174E-03 0.237E-03 -.375E-03
   -.979E+02 0.782E+02 0.276E+02   0.977E+02 -.762E+02 -.269E+02   0.128E+00 -.205E+01 -.753E+00   0.593E-03 0.608E-04 -.163E-03
   0.918E+02 -.702E+02 -.213E+01   -.915E+02 0.680E+02 0.193E+01   -.299E+00 0.212E+01 0.201E+00   0.319E-04 -.171E-04 -.435E-04
   0.108E+03 -.372E+02 -.474E+01   -.106E+03 0.354E+02 0.496E+01   -.222E+01 0.182E+01 -.223E+00   -.404E-03 0.339E-03 0.909E-03
   0.954E+02 -.697E+02 0.137E+02   -.951E+02 0.676E+02 -.131E+02   -.300E+00 0.213E+01 -.559E+00   0.144E-03 -.287E-04 -.310E-03
   -.117E+02 -.118E+03 0.619E+01   0.100E+02 0.117E+03 -.606E+01   0.163E+01 0.135E+01 -.132E+00   0.386E-04 -.895E-04 -.862E-04
   -.994E+01 -.117E+03 -.153E+02   0.849E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.593E+00   0.551E-04 0.300E-03 -.121E-03
   -.708E+01 -.120E+03 0.356E+02   0.547E+01 0.118E+03 -.346E+02   0.161E+01 0.122E+01 -.104E+01   -.474E-04 0.473E-03 -.193E-03
   0.131E+02 0.112E+03 -.482E+01   -.115E+02 -.111E+03 0.443E+01   -.164E+01 -.129E+01 0.393E+00   0.315E-04 -.417E-04 -.180E-03
   -.550E+02 0.106E+03 -.795E+01   0.537E+02 -.103E+03 0.778E+01   0.125E+01 -.259E+01 0.166E+00   -.337E-03 0.303E-03 0.829E-03
   0.116E+02 0.117E+03 0.125E+02   -.992E+01 -.116E+03 -.120E+02   -.164E+01 -.129E+01 -.460E+00   -.322E-04 0.790E-05 -.315E-03
   0.650E+01 0.553E+01 -.709E+02   -.631E+01 -.542E+01 0.704E+02   -.192E+00 -.103E+00 0.524E+00   -.940E-04 -.652E-04 -.272E-03
   -.618E+01 -.167E+02 -.295E+02   0.590E+01 0.162E+02 0.305E+02   0.281E+00 0.449E+00 -.991E+00   0.422E-03 -.506E-03 0.490E-03
   0.280E+01 -.923E+00 -.449E+02   -.274E+01 0.890E+00 0.453E+02   -.556E-01 0.276E-01 -.431E+00   -.106E-03 0.198E-04 -.256E-03
   -.538E+00 0.909E+01 0.364E+02   0.653E+00 -.891E+01 -.372E+02   -.111E+00 -.186E+00 0.820E+00   0.926E-04 -.330E-03 -.128E-03
   0.931E+00 -.406E+01 0.648E+02   -.131E+01 0.423E+01 -.639E+02   0.375E+00 -.163E+00 -.874E+00   -.219E-03 0.168E-03 0.277E-03
   -.198E+01 -.387E+00 0.587E+02   0.195E+01 0.398E+00 -.585E+02   0.291E-01 -.113E-01 -.152E+00   -.173E-03 0.203E-03 -.337E-03
   0.373E+01 -.726E+00 -.599E+02   -.364E+01 0.695E+00 0.598E+02   -.958E-01 0.274E-01 0.169E+00   -.125E-03 0.299E-04 -.365E-04
   0.113E+02 -.150E+02 -.634E+02   -.115E+02 0.148E+02 0.626E+02   0.197E+00 0.187E+00 0.747E+00   0.689E-04 -.127E-03 0.315E-03
   0.433E+01 -.318E+01 -.378E+02   -.430E+01 0.315E+01 0.386E+02   -.350E-01 0.214E-01 -.833E+00   0.207E-03 -.398E-03 -.883E-04
   -.334E+01 0.387E+01 0.444E+02   0.332E+01 -.383E+01 -.448E+02   0.215E-01 -.523E-01 0.436E+00   -.316E-04 0.139E-03 -.144E-04
   -.240E+01 0.218E+02 0.310E+02   0.265E+01 -.217E+02 -.319E+02   -.247E+00 -.773E-01 0.931E+00   0.350E-04 -.963E-04 0.397E-03
   -.534E+01 -.269E+01 0.698E+02   0.518E+01 0.268E+01 -.692E+02   0.158E+00 0.138E-01 -.537E+00   -.340E-03 0.285E-03 -.320E-03
   0.102E+02 0.415E+02 0.223E+01   -.112E+02 -.407E+02 -.205E+01   0.102E+01 -.748E+00 -.183E+00   -.301E-03 -.326E-03 -.899E-04
   0.128E+02 0.394E+02 0.448E+01   -.137E+02 -.387E+02 -.459E+01   0.968E+00 -.664E+00 0.106E+00   -.183E-04 0.258E-03 -.127E-03
   0.841E+01 0.456E+02 0.344E+01   -.937E+01 -.448E+02 -.292E+01   0.950E+00 -.754E+00 -.518E+00   -.226E-03 -.183E-04 -.172E-03
   -.758E+01 -.425E+02 -.106E+01   0.857E+01 0.417E+02 0.870E+00   -.981E+00 0.813E+00 0.194E+00   -.224E-03 -.231E-03 -.625E-04
   -.174E+02 -.295E+02 -.717E+01   0.192E+02 0.285E+02 0.699E+01   -.184E+01 0.102E+01 0.176E+00   0.362E-04 0.177E-03 0.316E-03
   -.102E+02 -.406E+02 0.288E+01   0.112E+02 0.398E+02 -.247E+01   -.103E+01 0.793E+00 -.409E+00   -.244E-03 -.209E-03 -.115E-03
   -.410E+02 -.129E+02 0.178E+01   0.409E+02 0.117E+02 -.168E+01   0.159E+00 0.125E+01 -.108E+00   -.216E-03 -.194E-03 -.147E-04
   -.432E+02 -.172E+02 0.173E+01   0.429E+02 0.159E+02 -.223E+01   0.286E+00 0.134E+01 0.495E+00   0.524E-04 -.157E-03 -.125E-03
   -.441E+02 -.125E+02 0.874E+00   0.438E+02 0.114E+02 -.253E+00   0.266E+00 0.103E+01 -.620E+00   0.145E-03 -.134E-03 0.116E-03
   0.398E+02 0.132E+02 -.449E+00   -.396E+02 -.119E+02 0.490E+00   -.199E+00 -.126E+01 -.424E-01   -.280E-03 -.404E-04 -.207E-04
   0.454E+02 -.395E+01 -.191E+01   -.455E+02 0.603E+01 0.202E+01   0.888E-01 -.209E+01 -.115E+00   0.125E-03 -.255E-03 0.188E-03
   0.410E+02 0.128E+02 0.273E+01   -.409E+02 -.115E+02 -.236E+01   -.188E+00 -.135E+01 -.379E+00   -.101E-03 -.157E-03 -.364E-03
   0.313E+02 -.285E+02 0.169E+00   -.301E+02 0.291E+02 0.424E-02   -.113E+01 -.525E+00 -.176E+00   -.128E-03 -.276E-03 -.136E-03
   0.323E+02 -.295E+02 -.635E+01   -.315E+02 0.299E+02 0.604E+01   -.822E+00 -.348E+00 0.311E+00   0.380E-04 -.261E-04 -.141E-03
   0.294E+02 -.359E+02 0.297E+01   -.283E+02 0.364E+02 -.227E+01   -.115E+01 -.513E+00 -.702E+00   0.260E-04 0.294E-03 -.982E-04
   -.301E+02 0.280E+02 0.138E+01   0.289E+02 -.285E+02 -.156E+01   0.120E+01 0.551E+00 0.180E+00   -.436E-04 -.134E-03 -.820E-04
   -.164E+02 0.155E+02 0.115E+02   0.163E+02 -.156E+02 -.929E+01   0.123E+00 0.162E+00 -.218E+01   0.527E-03 0.772E-03 0.757E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.286E+02 -.313E+01   0.120E+01 0.438E+00 -.407E+00   -.478E-04 -.343E-03 -.172E-03
   0.751E+00 0.157E+01 -.747E+02   -.851E+00 -.174E+01 0.825E+02   0.102E+00 0.175E+00 -.786E+01   0.666E-05 0.420E-05 -.364E-04
   0.138E+01 -.136E+01 -.776E+02   -.106E+01 0.267E+01 0.856E+02   -.319E+00 -.132E+01 -.799E+01   0.639E-05 0.339E-04 0.117E-03
   0.152E+00 0.876E+00 -.749E+02   -.174E+00 -.101E+01 0.828E+02   0.204E-01 0.125E+00 -.785E+01   0.179E-05 -.544E-05 -.789E-05
   0.311E+00 0.887E+00 -.751E+02   -.353E+00 -.991E+00 0.830E+02   0.410E-01 0.101E+00 -.785E+01   -.853E-06 -.894E-05 0.201E-05
   -.784E+01 -.120E+02 0.243E+02   0.943E+01 0.161E+02 -.270E+02   -.158E+01 -.410E+01 0.267E+01   0.364E-08 -.187E-04 0.257E-03
   0.544E+00 0.175E+01 -.736E+02   -.591E+00 -.197E+01 0.814E+02   0.483E-01 0.222E+00 -.783E+01   0.164E-04 0.111E-04 -.175E-03
   0.345E+01 0.870E+01 -.750E+02   -.387E+01 -.968E+01 0.828E+02   0.444E+00 0.102E+01 -.781E+01   0.573E-04 0.542E-04 -.119E-04
 -----------------------------------------------------------------------------------------------
   -.659E+01 -.148E+02 -.141E+03   -.212E-12 0.203E-12 0.924E-12   0.659E+01 0.148E+02 0.141E+03   -.253E-02 -.269E-02 -.510E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83318      0.69798      0.43129        -0.002925     -0.003700      0.001468
      2.74649      0.64322      7.37596         0.004639      0.004930     -0.001994
      2.83201      0.68185     14.24700        -0.002473      0.001894     -0.001387
      1.89524      7.52796      6.37950        -0.001727     -0.000405     -0.000467
      2.09762      7.57886     13.25443         0.002590      0.001047     -0.000134
      1.90495      7.54826     20.20752         0.000699     -0.003190     -0.000788
      7.56687      2.12063      0.44640        -0.000992     -0.001996      0.001357
      7.65285      2.09144      7.38760        -0.005327      0.001874     -0.002437
      7.49712      2.13269     14.28393         0.005498      0.000319      0.000504
     -2.69984      6.12317      6.36460        -0.003369      0.000541      0.001032
     -2.90091      6.21655     13.21988        -0.004108      0.000334     -0.000240
     -2.73090      6.13652     20.19183        -0.003320     -0.002680     -0.002045
      3.94559      5.44548      0.41470        -0.002643     -0.005240      0.000264
      3.93433      5.37570      7.32505         0.000450      0.006868      0.001382
      3.91681      5.32327     14.18356        -0.002083     -0.006384     -0.004777
      0.83146      2.92948      6.41132        -0.000492     -0.001911     -0.001585
      0.82025      2.89392     13.39991         0.009019      0.020734      0.015074
      0.83514      2.90834     20.23222        -0.000485      0.002848      0.001303
      1.92064      7.60412      3.88243        -0.001745     -0.002806     -0.000263
      1.94268      7.55155     10.77087        -0.002495      0.000977     -0.000607
      1.90855      7.58263     17.70515        -0.005156     -0.001432     -0.000008
      2.93019      0.72842      2.93312        -0.001308     -0.001799      0.001344
      3.00623      0.71655      9.87273        -0.001278      0.001288     -0.000734
      2.91119      0.67630     16.74864         0.002658     -0.000566     -0.000986
     -2.72457      6.15305      3.86328        -0.003434     -0.001511      0.000833
     -2.75033      6.16566     10.74049         0.000881      0.000549     -0.002166
     -2.73525      6.14835     17.68941         0.001705     -0.001518     -0.000886
      7.45554      2.16162      2.94485        -0.003099     -0.003489      0.002254
      7.36561      2.16511      9.86892         0.002778     -0.004957      0.000977
      7.44376      2.14868     16.78239        -0.002270     -0.001791      0.000420
      0.82633      2.73434      3.91423        -0.000087      0.001009     -0.000936
      0.76365      2.43495     10.96442         0.004901      0.003567      0.017090
      0.81498      2.78541     17.73602        -0.001322     -0.008378      0.002176
      3.96310      5.43834      2.91660        -0.001295     -0.000729     -0.001189
      3.96635      5.38225      9.83354         0.000175      0.000571     -0.000243
      3.95458      5.49500     16.69383         0.002111      0.012355     -0.005077
     -0.84056      4.03445      1.70208        -0.003521     -0.003368      0.000787
     -0.82460      4.00406      8.69108         0.002561     -0.003651     -0.000786
     -0.87154      4.02709     15.53340         0.001827      0.001136      0.004356
      5.62777      4.25445      5.10153        -0.004371     -0.004052      0.000782
      5.68739      4.17421     11.98879         0.006008     -0.006535     -0.002228
      5.61477      4.25226     18.92921        -0.000944     -0.000951     -0.003909
      1.71472      5.53328      1.67841         0.000111     -0.003228     -0.000739
      1.71408      5.53816      8.59728         0.002404     -0.003546      0.000323
      1.70770      5.50608     15.47652        -0.001346      0.003221     -0.000399
      3.06388      2.74449      5.14330         0.001187     -0.001508     -0.000593
      3.04549      2.65662     12.08373         0.007237      0.004412      0.000688
      3.06471      2.74301     18.95380        -0.002536     -0.002043      0.000668
     -0.85632      7.00109      1.65497        -0.002502     -0.002583     -0.000432
     -0.82808      6.99557      8.55914        -0.003902      0.001476     -0.000893
     -0.87305      6.96124     15.44632        -0.002523     -0.004005     -0.003921
      5.66340      1.29223      5.17002        -0.002659     -0.000608     -0.001310
      5.66067      1.24265     12.06597        -0.000220     -0.000962      0.000224
      5.64163      1.27708     18.97768        -0.000492     -0.004159      0.002206
      5.03413      1.03915      1.61407        -0.002928     -0.003473     -0.001790
      5.01410      1.05014      8.43955         0.003867     -0.001386      0.003337
      5.02599      0.99953     15.43550         0.001219     -0.001455     -0.004820
     -0.25004      7.26011      5.12155        -0.001193     -0.002510      0.000257
     -0.12852      7.17462     12.13436        -0.002975     -0.000487      0.002736
     -0.24752      7.23906     18.95023        -0.002095     -0.002030      0.003065
      6.15339      3.84462      1.62768        -0.001519     -0.002832     -0.000439
      6.16534      3.83828      8.47775         0.005281     -0.001080      0.003541
      6.12393      3.84968     15.48637        -0.000209     -0.000226     -0.000837
     -1.36299      4.42824      5.09836        -0.003406      0.000740      0.000739
     -1.36660      4.55128     12.07203         0.001333      0.003454      0.000125
     -1.37529      4.43784     18.93462        -0.002024     -0.001337     -0.000555
      3.15967      3.41242      1.67258        -0.001173     -0.003202      0.001358
      3.09846      3.37761      8.61237         0.005012     -0.000289     -0.003368
      3.15628      3.38583     15.56463         0.001954      0.002881      0.009193
      1.61653      4.86129      5.03972         0.000201     -0.001368      0.000841
      1.57362      4.71787     11.84966         0.005933      0.009056     -0.009160
      1.62968      4.86994     18.89145        -0.000926     -0.003733     -0.006167
      0.00722      0.00771      1.90444        -0.001860     -0.001848      0.000596
      4.74706      8.22946      8.79393         0.002408      0.002336      0.040522
      4.77228      8.28124     15.72379         0.002116      0.002033     -0.009053
     -0.00175     -0.01080      5.37001        -0.000969      0.000654     -0.003586
      9.64116      0.24447     12.06896        -0.000702      0.003556      0.020255
      0.00242      0.00642     19.16876        -0.001517     -0.002052      0.001649
      1.20072      2.07622      1.67227        -0.001444     -0.002097     -0.000313
      1.14329      2.02827      8.53161         0.003802      0.006274      0.001023
      1.20989      2.05661     15.58195         0.001868      0.002707      0.000786
      3.57353      6.19495      5.08691        -0.000079     -0.000230     -0.000165
      3.54156      6.06167     12.00318         0.002480      0.006123     -0.002107
      3.58531      6.20096     18.94610        -0.000744     -0.001802     -0.001624
      7.16610      0.00668      1.66149        -0.001662     -0.002781     -0.000177
      7.13441     -0.00843      8.51919         0.004173     -0.000288     -0.000108
      7.16827     -0.00381     15.53217         0.000663     -0.000646     -0.000688
      2.38434      0.00293      5.09159        -0.000500     -0.001436      0.000143
      2.64665     -0.02394     12.03473        -0.001599      0.000720     -0.000651
      2.39638     -0.00206     18.96390        -0.001903     -0.001221     -0.000477
     -3.57773      6.20634      1.64995        -0.001241     -0.002041     -0.000615
     -3.58324      6.18585      8.49526        -0.001212      0.002639      0.001086
      5.96678      6.21160     15.50512         0.002811     -0.000208     -0.001791
     -1.19751      2.06146      5.10523        -0.000497      0.000295     -0.000838
      7.94509      2.29428     12.06325        -0.004693      0.002189     -0.001412
     -1.19497      2.07721     18.97939        -0.001039     -0.002252      0.000578
      0.02249      5.48480      6.82294        -0.000523     -0.000691     -0.000197
      0.04596      5.40478     13.81962         0.003577     -0.003000     -0.000379
      0.01673      5.49754     20.69202        -0.000869     -0.004800     -0.000042
      4.74549      2.82420      6.79062         0.002842     -0.004108      0.000340
      4.72889      2.77779     13.80638        -0.001396      0.003350      0.000365
      4.76534      2.78507     20.66929        -0.001844     -0.000357     -0.000393
      4.79554      2.73732      3.38444        -0.001517     -0.003070     -0.000461
      4.75528      2.70454     10.24892         0.001030      0.000659     -0.000317
      4.79588      2.71129     17.26593         0.001601     -0.006641      0.000065
     -0.01459      5.55698      3.36479        -0.000963     -0.002455      0.000287
     -0.01248      5.59989     10.25955         0.000152      0.002211     -0.001125
     -0.01733      5.53695     17.23450        -0.002036      0.003195     -0.000020
      3.68065      0.25956      1.65741        -0.001244     -0.003632     -0.003928
      3.67776      0.24854      8.54790        -0.000670     -0.002281     -0.000396
      3.67173      0.22187     15.47750        -0.002788      0.003196     -0.002684
      1.10861      8.03040      5.13494        -0.000290     -0.005929      0.001099
      1.20250      7.99334     12.06005         0.000661      0.005799     -0.001709
      1.10636      8.01852     18.96602        -0.000889     -0.000032      0.000560
      7.50472      3.06221      1.68041        -0.001351      0.000093     -0.003258
      7.50612      3.05004      8.59272        -0.003640      0.005814     -0.006968
      7.47074      3.06296     15.53412         0.000513     -0.003250      0.001457
     -2.71075      5.21764      5.10252         0.002585      0.000873     -0.000960
     -2.76048      5.26978     12.00539         0.008137     -0.004645     -0.001053
     -2.72686      5.22194     18.94058        -0.001061     -0.002351     -0.002006
      3.16025      4.97506      1.67214        -0.002338     -0.000642     -0.003523
      3.14139      4.93982      8.58779        -0.000770      0.005567     -0.000319
      3.15337      4.94633     15.49210         0.004135      0.001716     -0.000231
      1.61692      3.30115      5.12030        -0.002625     -0.000002     -0.000939
      1.58812      3.17939     12.08787        -0.000969      0.002261     -0.012072
      1.62213      3.30959     18.95802         0.001557     -0.002131     -0.000257
     -4.79058      8.23890      6.34763         0.000809      0.003745     -0.000104
      0.13666      0.42784     13.03146        -0.004712     -0.005955      0.010827
     -0.00033     -0.00972     20.14771        -0.002027     -0.004006     -0.000285
      0.00203     -0.00538      2.88275        -0.001481     -0.002731     -0.001389
      0.41229      1.12031     11.57205         0.004404      0.015400      0.017573
      4.76606      8.25381     16.70346         0.001562     -0.000684     -0.009072
      4.69179      8.10214      9.76051         0.016432      0.031900     -0.032929
 -----------------------------------------------------------------------------------
    total drift:                                0.001662     -0.013407     -0.003935


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74733298 eV

  energy  without entropy=     -941.74733298  energy(sigma->0) =     -941.74733298
 
 d Force = 0.1131858E-02[ 0.106E-02, 0.120E-02]  d Energy = 0.1142244E-02-0.104E-04
 d Force =-0.2851048E-01[-0.272E-01,-0.298E-01]  d Ewald  =-0.2850767E-01-0.281E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45618     -2.42665     -0.15512
     -2.42665    -49.71336     -1.30497
     -0.15512     -1.30497    -48.90735
  FORCES: max atom, RMS     0.048702    0.008405
  FORCE total and by dimension    0.096926    0.040522
  Stress total and by dimension   85.009292   49.713362
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.453E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8038
 eigenvalue spectrum of G is  0.3280  1.2796


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61479.40 KBytes
  max/ min on nodes  :       5769.61       4784.30

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.50: real time   11.55


----------------------------------------- Iteration  110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1624155E-02  (-0.3851134E-01)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737853 magnetization 

 Broyden mixing:
  rms(total) = 0.12229E-01    rms(broyden)= 0.12145E-01
  rms(prec ) = 0.12478E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.41260106
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10340572
  PAW double counting   =    101792.59763546  -101788.81610773
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76480988
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74570897 eV

  energy without entropy =     -941.74570897  energy(sigma->0) =     -941.74570897


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.8883331E-03  (-0.9950157E-03)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8738334 magnetization 

 Broyden mixing:
  rms(total) = 0.57229E-02    rms(broyden)= 0.57028E-02
  rms(prec ) = 0.59693E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9349
  0.9349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.41584706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10374719
  PAW double counting   =    101792.32012331  -101788.53931288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76207639
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74659731 eV

  energy without entropy =     -941.74659731  energy(sigma->0) =     -941.74659731


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4996
 total energy-change (2. order) : 0.5838013E-04  (-0.2815208E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737760 magnetization 

 Broyden mixing:
  rms(total) = 0.36585E-02    rms(broyden)= 0.36560E-02
  rms(prec ) = 0.38295E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6417
  1.0412  2.2421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.42551605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10445801
  PAW double counting   =    101792.39856319  -101788.61802717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75278541
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74653893 eV

  energy without entropy =     -941.74653893  energy(sigma->0) =     -941.74653893


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4239
 total energy-change (2. order) : 0.1209529E-04  (-0.1897178E-04)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737013 magnetization 

 Broyden mixing:
  rms(total) = 0.12876E-02    rms(broyden)= 0.12861E-02
  rms(prec ) = 0.13636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3329
  2.2236  0.8875  0.8875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.43187961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10498368
  PAW double counting   =    101792.49605933  -101788.71556953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74688921
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74652683 eV

  energy without entropy =     -941.74652683  energy(sigma->0) =     -941.74652683


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  4987
 total energy-change (2. order) : 0.5010472E-05  (-0.1052609E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737060 magnetization 

 Broyden mixing:
  rms(total) = 0.66337E-03    rms(broyden)= 0.66326E-03
  rms(prec ) = 0.69924E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4078
  2.2926  1.2184  1.2184  0.9019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.42933017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10481698
  PAW double counting   =    101792.48724058  -101788.70669056
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74932717
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74652182 eV

  energy without entropy =     -941.74652182  energy(sigma->0) =     -941.74652182


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4397
 total energy-change (2. order) :-0.1062290E-07  (-0.1181235E-05)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737193 magnetization 

 Broyden mixing:
  rms(total) = 0.29837E-03    rms(broyden)= 0.29782E-03
  rms(prec ) = 0.31692E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4003
  2.4758  1.0235  1.0235  1.2392  1.2392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.42625062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10461466
  PAW double counting   =    101792.46971862  -101788.68905768
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75231532
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74652183 eV

  energy without entropy =     -941.74652183  energy(sigma->0) =     -941.74652183


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  110(   7)  ---------------------------------------


    POTLOK:  cpu time    0.13: real time    0.13
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.55: real time    0.55
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.99: real time    1.00

 eigenvalue-minimisations  :  2796
 total energy-change (2. order) : 0.9611540E-07  (-0.2579792E-06)
 number of electron     864.0000016 magnetization 
 augmentation part      122.8737193 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.52163197
  -Hartree energ DENC   =    -17329.42693099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10466860
  PAW double counting   =    101792.47587356  -101788.69518687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75171455
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74652174 eV

  energy without entropy =     -941.74652174  energy(sigma->0) =     -941.74652174


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2376       2 -71.5255       3 -71.5983       4 -71.3389       5 -71.8472
       6 -71.2597       7 -71.2298       8 -71.4958       9 -71.6654      10 -71.3246
      11 -71.7870      12 -71.2488      13 -71.2337      14 -71.5263      15 -71.6293
      16 -71.3442      17 -71.8358      18 -71.2699      19 -71.2858      20 -71.8261
      21 -71.3454      22 -71.2083      23 -71.5973      24 -71.4690      25 -71.3082
      26 -71.8113      27 -71.3316      28 -71.2136      29 -71.6569      30 -71.5034
      31 -71.2879      32 -72.2861      33 -71.3621      34 -71.2041      35 -71.6031
      36 -71.4641      37 -71.4486      38 -71.7967      39 -71.7742      40 -71.5480
      41 -72.1106      42 -71.5340      43 -71.4408      44 -71.7511      45 -71.7909
      46 -71.5585      47 -72.0744      48 -71.5426      49 -71.4546      50 -71.7806
      51 -71.7496      52 -71.5313      53 -72.1456      54 -71.5387      55 -71.4301
      56 -71.7458      57 -71.7328      58 -71.5084      59 -72.1775      60 -71.5099
      61 -71.4246      62 -71.7469      63 -71.7448      64 -71.5140      65 -72.1333
      66 -71.5026      67 -71.4253      68 -71.7545      69 -71.7499      70 -71.5245
      71 -72.1641      72 -71.5147      73 -70.9014      74 -71.2852      75 -71.1982
      76 -70.9960      77 -73.8537      78 -70.9723      79 -44.2978      80 -44.7643
      81 -44.5239      82 -44.4134      83 -45.3009      84 -44.4137      85 -44.3079
      86 -44.5901      87 -44.6052      88 -44.4051      89 -44.9986      90 -44.3731
      91 -44.3060      92 -44.5992      93 -44.6235      94 -44.3930      95 -45.1425
      96 -44.3708      97 -44.8465      98 -45.0433      99 -44.6446     100 -44.6911
     101 -45.0357     102 -44.5740     103 -44.6623     104 -45.1102     105 -44.7813
     106 -44.5641     107 -44.9751     108 -44.7392     109 -86.2668     110 -86.5933
     111 -86.5730     112 -86.3532     113 -86.9239     114 -86.3479     115 -86.2656
     116 -86.6078     117 -86.5977     118 -86.3567     119 -86.8844     120 -86.3414
     121 -86.2618     122 -86.5953     123 -86.5933     124 -86.3650     125 -87.0243
     126 -86.3562     127 -35.7286     128 -37.7660     129 -35.6819     130 -35.6284
     131 -36.4441     132 -35.8863     133 -36.1044
 
 
 
 E-fermi :   2.3144     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4159      2.00000
      2     -36.2895      2.00000
      3     -36.2192      2.00000
      4     -36.1657      2.00000
      5     -36.1532      2.00000
      6     -36.1404      2.00000
      7     -36.1018      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8822      2.00000
     11     -35.8571      2.00000
     12     -35.8182      2.00000
     13     -35.7718      2.00000
     14     -35.7567      2.00000
     15     -35.7470      2.00000
     16     -35.7311      2.00000
     17     -35.7270      2.00000
     18     -35.7179      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5365      2.00000
     24     -35.5284      2.00000
     25     -35.5168      2.00000
     26     -35.4990      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4224      2.00000
     31     -18.8013      2.00000
     32     -18.6448      2.00000
     33     -18.6068      2.00000
     34     -18.4164      2.00000
     35     -18.3544      2.00000
     36     -18.3154      2.00000
     37     -18.3055      2.00000
     38     -18.2816      2.00000
     39     -18.2393      2.00000
     40     -18.2239      2.00000
     41     -18.0921      2.00000
     42     -18.0783      2.00000
     43     -18.0410      2.00000
     44     -18.0356      2.00000
     45     -18.0204      2.00000
     46     -18.0130      2.00000
     47     -17.9644      2.00000
     48     -17.8844      2.00000
     49     -17.8820      2.00000
     50     -17.7016      2.00000
     51     -17.6139      2.00000
     52     -17.5710      2.00000
     53     -17.5331      2.00000
     54     -17.5012      2.00000
     55     -17.4590      2.00000
     56     -17.4391      2.00000
     57     -17.4166      2.00000
     58     -17.3669      2.00000
     59     -17.3542      2.00000
     60     -17.3480      2.00000
     61     -17.3031      2.00000
     62     -17.2903      2.00000
     63     -17.2803      2.00000
     64     -17.2657      2.00000
     65     -17.2312      2.00000
     66     -17.1981      2.00000
     67     -17.1887      2.00000
     68     -17.1853      2.00000
     69     -17.1749      2.00000
     70     -17.1722      2.00000
     71     -17.1561      2.00000
     72     -17.1335      2.00000
     73     -17.1078      2.00000
     74     -17.0951      2.00000
     75     -17.0752      2.00000
     76     -17.0590      2.00000
     77     -17.0556      2.00000
     78     -17.0494      2.00000
     79     -17.0487      2.00000
     80     -17.0361      2.00000
     81     -17.0076      2.00000
     82     -17.0033      2.00000
     83     -16.9976      2.00000
     84     -16.9912      2.00000
     85     -16.9736      2.00000
     86     -16.9673      2.00000
     87     -16.9525      2.00000
     88     -16.9488      2.00000
     89     -16.9434      2.00000
     90     -16.9354      2.00000
     91     -16.9077      2.00000
     92     -16.9012      2.00000
     93     -16.8894      2.00000
     94     -16.8853      2.00000
     95     -16.8808      2.00000
     96     -16.8778      2.00000
     97     -16.8643      2.00000
     98     -16.8470      2.00000
     99     -16.8337      2.00000
    100     -16.8265      2.00000
    101     -16.8218      2.00000
    102     -16.8193      2.00000
    103     -16.8177      2.00000
    104     -16.7884      2.00000
    105     -16.7755      2.00000
    106     -16.7690      2.00000
    107     -16.7632      2.00000
    108     -16.7580      2.00000
    109     -16.7554      2.00000
    110     -16.7303      2.00000
    111     -16.7221      2.00000
    112     -16.7073      2.00000
    113     -16.6921      2.00000
    114     -16.6892      2.00000
    115     -16.6873      2.00000
    116     -16.6780      2.00000
    117     -16.6715      2.00000
    118     -16.6657      2.00000
    119     -16.6625      2.00000
    120     -16.6537      2.00000
    121     -16.6367      2.00000
    122     -16.6312      2.00000
    123     -16.5999      2.00000
    124     -16.5957      2.00000
    125     -16.5725      2.00000
    126     -16.5641      2.00000
    127     -16.5555      2.00000
    128     -16.5524      2.00000
    129     -16.5486      2.00000
    130     -16.5389      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4577      2.00000
    134     -16.4419      2.00000
    135     -16.4300      2.00000
    136     -16.4248      2.00000
    137     -16.3966      2.00000
    138     -16.3424      2.00000
    139     -16.3398      2.00000
    140     -15.8793      2.00000
    141     -15.7459      2.00000
    142     -15.7409      2.00000
    143     -15.7124      2.00000
    144     -15.5907      2.00000
    145     -15.5637      2.00000
    146     -15.5358      2.00000
    147     -15.4687      2.00000
    148     -15.4307      2.00000
    149     -15.4068      2.00000
    150     -15.3857      2.00000
    151     -15.3780      2.00000
    152     -15.3670      2.00000
    153     -15.3617      2.00000
    154     -15.3519      2.00000
    155     -15.3060      2.00000
    156     -15.2727      2.00000
    157     -15.2675      2.00000
    158     -15.2260      2.00000
    159     -15.2183      2.00000
    160     -15.2087      2.00000
    161     -15.2030      2.00000
    162     -15.1913      2.00000
    163     -15.1792      2.00000
    164     -15.1763      2.00000
    165     -15.1588      2.00000
    166     -15.1522      2.00000
    167     -15.1453      2.00000
    168     -15.1312      2.00000
    169     -15.1259      2.00000
    170     -15.0923      2.00000
    171     -15.0832      2.00000
    172     -15.0691      2.00000
    173     -15.0590      2.00000
    174     -15.0553      2.00000
    175     -15.0254      2.00000
    176     -14.9780      2.00000
    177     -14.9734      2.00000
    178     -14.9673      2.00000
    179     -14.9573      2.00000
    180     -14.9515      2.00000
    181     -14.9474      2.00000
    182     -14.9347      2.00000
    183     -14.9301      2.00000
    184     -14.9269      2.00000
    185     -14.8912      2.00000
    186     -14.8536      2.00000
    187     -14.8490      2.00000
    188     -14.8385      2.00000
    189     -14.8344      2.00000
    190     -14.8333      2.00000
    191     -14.8119      2.00000
    192     -14.7578      2.00000
    193     -14.7538      2.00000
    194     -14.7440      2.00000
    195     -14.7412      2.00000
    196     -14.5682      2.00000
    197     -14.5395      2.00000
    198     -14.4494      2.00000
    199      -6.5060      2.00000
    200      -5.5334      2.00000
    201      -5.2729      2.00000
    202      -5.2267      2.00000
    203      -5.1546      2.00000
    204      -5.1225      2.00000
    205      -4.9765      2.00000
    206      -4.9521      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9118      2.00000
    210      -4.8145      2.00000
    211      -4.7355      2.00000
    212      -4.7285      2.00000
    213      -4.6807      2.00000
    214      -4.6711      2.00000
    215      -4.6426      2.00000
    216      -4.5873      2.00000
    217      -4.5863      2.00000
    218      -3.5931      2.00000
    219      -3.3861      2.00000
    220      -3.3290      2.00000
    221      -3.2350      2.00000
    222      -3.1883      2.00000
    223      -3.0932      2.00000
    224      -3.0825      2.00000
    225      -3.0670      2.00000
    226      -3.0430      2.00000
    227      -3.0229      2.00000
    228      -3.0181      2.00000
    229      -2.9827      2.00000
    230      -2.9310      2.00000
    231      -2.9180      2.00000
    232      -2.8912      2.00000
    233      -2.8789      2.00000
    234      -2.8429      2.00000
    235      -2.8325      2.00000
    236      -2.8287      2.00000
    237      -2.8164      2.00000
    238      -2.8131      2.00000
    239      -2.7884      2.00000
    240      -2.7673      2.00000
    241      -2.7524      2.00000
    242      -2.7444      2.00000
    243      -2.7258      2.00000
    244      -2.7120      2.00000
    245      -2.6621      2.00000
    246      -2.6612      2.00000
    247      -2.6399      2.00000
    248      -2.6336      2.00000
    249      -2.6204      2.00000
    250      -2.6129      2.00000
    251      -2.5997      2.00000
    252      -2.5579      2.00000
    253      -2.5486      2.00000
    254      -2.5289      2.00000
    255      -2.5240      2.00000
    256      -2.5216      2.00000
    257      -2.4713      2.00000
    258      -2.4595      2.00000
    259      -2.4408      2.00000
    260      -2.4364      2.00000
    261      -2.3610      2.00000
    262      -2.3542      2.00000
    263      -2.3491      2.00000
    264      -2.3414      2.00000
    265      -2.3322      2.00000
    266      -2.3189      2.00000
    267      -2.2943      2.00000
    268      -2.2921      2.00000
    269      -2.2914      2.00000
    270      -2.2125      2.00000
    271      -2.1937      2.00000
    272      -2.1898      2.00000
    273      -2.1657      2.00000
    274      -2.1641      2.00000
    275      -2.0866      2.00000
    276      -1.9371      2.00000
    277      -1.6292      2.00000
    278      -1.4608      2.00000
    279      -1.3568      2.00000
    280      -1.2837      2.00000
    281      -1.1399      2.00000
    282      -1.0617      2.00000
    283      -1.0427      2.00000
    284      -0.9989      2.00000
    285      -0.9457      2.00000
    286      -0.8987      2.00000
    287      -0.8944      2.00000
    288      -0.8646      2.00000
    289      -0.8405      2.00000
    290      -0.8250      2.00000
    291      -0.7976      2.00000
    292      -0.7485      2.00000
    293      -0.7266      2.00000
    294      -0.7125      2.00000
    295      -0.6995      2.00000
    296      -0.6761      2.00000
    297      -0.6325      2.00000
    298      -0.6198      2.00000
    299      -0.6061      2.00000
    300      -0.6001      2.00000
    301      -0.5792      2.00000
    302      -0.5746      2.00000
    303      -0.5380      2.00000
    304      -0.5230      2.00000
    305      -0.5174      2.00000
    306      -0.5144      2.00000
    307      -0.4557      2.00000
    308      -0.4434      2.00000
    309      -0.4289      2.00000
    310      -0.4184      2.00000
    311      -0.4067      2.00000
    312      -0.4023      2.00000
    313      -0.3945      2.00000
    314      -0.3849      2.00000
    315      -0.3774      2.00000
    316      -0.3552      2.00000
    317      -0.3075      2.00000
    318      -0.2928      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2503      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2338      2.00000
    325      -0.1809      2.00000
    326      -0.1781      2.00000
    327      -0.1694      2.00000
    328      -0.1278      2.00000
    329      -0.1166      2.00000
    330      -0.1119      2.00000
    331      -0.1053      2.00000
    332      -0.1011      2.00000
    333      -0.0891      2.00000
    334      -0.0836      2.00000
    335      -0.0338      2.00000
    336      -0.0143      2.00000
    337      -0.0025      2.00000
    338       0.0097      2.00000
    339       0.0936      2.00000
    340       0.1059      2.00000
    341       0.1107      2.00000
    342       0.1234      2.00000
    343       0.1414      2.00000
    344       0.1574      2.00000
    345       0.1966      2.00000
    346       0.2008      2.00000
    347       0.2169      2.00000
    348       0.2236      2.00000
    349       0.2506      2.00000
    350       0.2572      2.00000
    351       0.2667      2.00000
    352       0.2908      2.00000
    353       0.3017      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3756      2.00000
    357       0.3983      2.00000
    358       0.4024      2.00000
    359       0.4154      2.00000
    360       0.4300      2.00000
    361       0.4442      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5177      2.00000
    365       0.5710      2.00000
    366       0.6490      2.00000
    367       0.6502      2.00000
    368       0.7262      2.00000
    369       0.7772      2.00000
    370       0.8165      2.00000
    371       0.8476      2.00000
    372       0.8794      2.00000
    373       0.8892      2.00000
    374       0.9115      2.00000
    375       0.9499      2.00000
    376       0.9787      2.00000
    377       0.9886      2.00000
    378       1.0083      2.00000
    379       1.0332      2.00000
    380       1.0708      2.00000
    381       1.0981      2.00000
    382       1.1173      2.00000
    383       1.1348      2.00000
    384       1.1430      2.00000
    385       1.1585      2.00000
    386       1.1632      2.00000
    387       1.2156      2.00000
    388       1.2235      2.00000
    389       1.2348      2.00000
    390       1.2439      2.00000
    391       1.2594      2.00000
    392       1.2687      2.00000
    393       1.2762      2.00000
    394       1.2829      2.00000
    395       1.3277      2.00000
    396       1.3383      2.00000
    397       1.3800      2.00000
    398       1.3930      2.00000
    399       1.4228      2.00000
    400       1.4389      2.00000
    401       1.4455      2.00000
    402       1.4575      2.00000
    403       1.4640      2.00000
    404       1.4700      2.00000
    405       1.4800      2.00000
    406       1.4986      2.00000
    407       1.5045      2.00000
    408       1.5395      2.00000
    409       1.5530      2.00000
    410       1.5580      2.00000
    411       1.5774      2.00000
    412       1.5829      2.00000
    413       1.6009      2.00000
    414       1.6099      2.00000
    415       1.6496      2.00000
    416       1.6512      2.00000
    417       1.6636      2.00000
    418       1.6887      2.00000
    419       1.7151      2.00000
    420       1.7445      2.00000
    421       1.7509      2.00000
    422       1.7847      2.00000
    423       1.8069      2.00000
    424       1.8123      2.00000
    425       1.8342      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9156      2.00000
    429       1.9242      2.00000
    430       1.9910      2.00000
    431       1.9925      2.00000
    432       2.0124      2.00000
    433       6.8231      0.00000
    434       7.6221      0.00000
    435       7.7378      0.00000
    436       8.0497      0.00000
    437       8.1430      0.00000
    438       8.1883      0.00000
    439       8.2209      0.00000
    440       8.4050      0.00000
    441       8.4573      0.00000
    442       8.5034      0.00000
    443       8.5291      0.00000
    444       8.5562      0.00000
    445       8.5678      0.00000
    446       8.5739      0.00000
    447       8.6095      0.00000
    448       8.6664      0.00000
    449       8.6793      0.00000
    450       8.7104      0.00000
    451       8.7126      0.00000
    452       8.7479      0.00000
    453       8.7661      0.00000
    454       8.7746      0.00000
    455       8.8405      0.00000
    456       8.8442      0.00000
    457       8.8565      0.00000
    458       8.8647      0.00000
    459       8.9027      0.00000
    460       8.9319      0.00000
    461       8.9387      0.00000
    462       8.9530      0.00000
    463       8.9587      0.00000
    464       8.9797      0.00000
    465       8.9845      0.00000
    466       8.9988      0.00000
    467       9.0422      0.00000
    468       9.0727      0.00000
    469       9.1148      0.00000
    470       9.1242      0.00000
    471       9.1422      0.00000
    472       9.1713      0.00000
    473       9.1817      0.00000
    474       9.2051      0.00000
    475       9.2203      0.00000
    476       9.2355      0.00000
    477       9.2665      0.00000
    478       9.2754      0.00000
    479       9.2886      0.00000
    480       9.3076      0.00000
    481       9.3145      0.00000
    482       9.3203      0.00000
    483       9.3332      0.00000
    484       9.3491      0.00000
    485       9.3669      0.00000
    486       9.3871      0.00000
    487       9.4015      0.00000
    488       9.4265      0.00000
    489       9.4445      0.00000
    490       9.4534      0.00000
    491       9.4637      0.00000
    492       9.4780      0.00000
    493       9.4924      0.00000
    494       9.4995      0.00000
    495       9.5130      0.00000
    496       9.5238      0.00000
    497       9.5357      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5914      0.00000
    501       9.6008      0.00000
    502       9.6255      0.00000
    503       9.6285      0.00000
    504       9.6507      0.00000
    505       9.6633      0.00000
    506       9.6781      0.00000
    507       9.6811      0.00000
    508       9.6951      0.00000
    509       9.7094      0.00000
    510       9.7278      0.00000
    511       9.7355      0.00000
    512       9.7487      0.00000
    513       9.7632      0.00000
    514       9.7814      0.00000
    515       9.8016      0.00000
    516       9.8081      0.00000
    517       9.8148      0.00000
    518       9.8377      0.00000
    519       9.8576      0.00000
    520       9.8622      0.00000
    521       9.8766      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4159      2.00000
      2     -36.2895      2.00000
      3     -36.2192      2.00000
      4     -36.1657      2.00000
      5     -36.1532      2.00000
      6     -36.1404      2.00000
      7     -36.1018      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8822      2.00000
     11     -35.8571      2.00000
     12     -35.8182      2.00000
     13     -35.7718      2.00000
     14     -35.7567      2.00000
     15     -35.7470      2.00000
     16     -35.7311      2.00000
     17     -35.7270      2.00000
     18     -35.7179      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5365      2.00000
     24     -35.5284      2.00000
     25     -35.5168      2.00000
     26     -35.4990      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4223      2.00000
     31     -18.8246      2.00000
     32     -18.6931      2.00000
     33     -18.5559      2.00000
     34     -18.3720      2.00000
     35     -18.3656      2.00000
     36     -18.3257      2.00000
     37     -18.3161      2.00000
     38     -18.2519      2.00000
     39     -18.2407      2.00000
     40     -18.1951      2.00000
     41     -18.1113      2.00000
     42     -18.1039      2.00000
     43     -18.0468      2.00000
     44     -18.0328      2.00000
     45     -18.0092      2.00000
     46     -17.9928      2.00000
     47     -17.9802      2.00000
     48     -17.9108      2.00000
     49     -17.8518      2.00000
     50     -17.6753      2.00000
     51     -17.6452      2.00000
     52     -17.5400      2.00000
     53     -17.5262      2.00000
     54     -17.5073      2.00000
     55     -17.4785      2.00000
     56     -17.4533      2.00000
     57     -17.3909      2.00000
     58     -17.3740      2.00000
     59     -17.3386      2.00000
     60     -17.3293      2.00000
     61     -17.3168      2.00000
     62     -17.3062      2.00000
     63     -17.2876      2.00000
     64     -17.2330      2.00000
     65     -17.2154      2.00000
     66     -17.2069      2.00000
     67     -17.2017      2.00000
     68     -17.1871      2.00000
     69     -17.1788      2.00000
     70     -17.1656      2.00000
     71     -17.1554      2.00000
     72     -17.1455      2.00000
     73     -17.1221      2.00000
     74     -17.1116      2.00000
     75     -17.0813      2.00000
     76     -17.0696      2.00000
     77     -17.0634      2.00000
     78     -17.0410      2.00000
     79     -17.0375      2.00000
     80     -17.0225      2.00000
     81     -17.0176      2.00000
     82     -17.0095      2.00000
     83     -16.9964      2.00000
     84     -16.9899      2.00000
     85     -16.9805      2.00000
     86     -16.9656      2.00000
     87     -16.9621      2.00000
     88     -16.9556      2.00000
     89     -16.9438      2.00000
     90     -16.9279      2.00000
     91     -16.9192      2.00000
     92     -16.9143      2.00000
     93     -16.8981      2.00000
     94     -16.8933      2.00000
     95     -16.8828      2.00000
     96     -16.8605      2.00000
     97     -16.8544      2.00000
     98     -16.8473      2.00000
     99     -16.8409      2.00000
    100     -16.8229      2.00000
    101     -16.8187      2.00000
    102     -16.8076      2.00000
    103     -16.8067      2.00000
    104     -16.7916      2.00000
    105     -16.7827      2.00000
    106     -16.7726      2.00000
    107     -16.7596      2.00000
    108     -16.7571      2.00000
    109     -16.7457      2.00000
    110     -16.7415      2.00000
    111     -16.7293      2.00000
    112     -16.7118      2.00000
    113     -16.7063      2.00000
    114     -16.7025      2.00000
    115     -16.6907      2.00000
    116     -16.6893      2.00000
    117     -16.6726      2.00000
    118     -16.6688      2.00000
    119     -16.6483      2.00000
    120     -16.6323      2.00000
    121     -16.6246      2.00000
    122     -16.6196      2.00000
    123     -16.5983      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5716      2.00000
    127     -16.5667      2.00000
    128     -16.5533      2.00000
    129     -16.5469      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4804      2.00000
    133     -16.4654      2.00000
    134     -16.4345      2.00000
    135     -16.4262      2.00000
    136     -16.4020      2.00000
    137     -16.3946      2.00000
    138     -16.3627      2.00000
    139     -16.3348      2.00000
    140     -15.8675      2.00000
    141     -15.7668      2.00000
    142     -15.7494      2.00000
    143     -15.6698      2.00000
    144     -15.5793      2.00000
    145     -15.5504      2.00000
    146     -15.5240      2.00000
    147     -15.4953      2.00000
    148     -15.4565      2.00000
    149     -15.4053      2.00000
    150     -15.3882      2.00000
    151     -15.3765      2.00000
    152     -15.3670      2.00000
    153     -15.3585      2.00000
    154     -15.3409      2.00000
    155     -15.3010      2.00000
    156     -15.2885      2.00000
    157     -15.2771      2.00000
    158     -15.2449      2.00000
    159     -15.2144      2.00000
    160     -15.2068      2.00000
    161     -15.2009      2.00000
    162     -15.1955      2.00000
    163     -15.1892      2.00000
    164     -15.1797      2.00000
    165     -15.1727      2.00000
    166     -15.1667      2.00000
    167     -15.1489      2.00000
    168     -15.1383      2.00000
    169     -15.1081      2.00000
    170     -15.0943      2.00000
    171     -15.0768      2.00000
    172     -15.0681      2.00000
    173     -15.0487      2.00000
    174     -15.0399      2.00000
    175     -15.0308      2.00000
    176     -15.0075      2.00000
    177     -14.9951      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9547      2.00000
    181     -14.9348      2.00000
    182     -14.9214      2.00000
    183     -14.9106      2.00000
    184     -14.8947      2.00000
    185     -14.8813      2.00000
    186     -14.8672      2.00000
    187     -14.8556      2.00000
    188     -14.8455      2.00000
    189     -14.8261      2.00000
    190     -14.8210      2.00000
    191     -14.7906      2.00000
    192     -14.7664      2.00000
    193     -14.7540      2.00000
    194     -14.7358      2.00000
    195     -14.7222      2.00000
    196     -14.5561      2.00000
    197     -14.5297      2.00000
    198     -14.4525      2.00000
    199      -6.5140      2.00000
    200      -5.4246      2.00000
    201      -5.3365      2.00000
    202      -5.2471      2.00000
    203      -5.0852      2.00000
    204      -5.0775      2.00000
    205      -4.9949      2.00000
    206      -4.9770      2.00000
    207      -4.9519      2.00000
    208      -4.9305      2.00000
    209      -4.8824      2.00000
    210      -4.8022      2.00000
    211      -4.7879      2.00000
    212      -4.7447      2.00000
    213      -4.6976      2.00000
    214      -4.6772      2.00000
    215      -4.6642      2.00000
    216      -4.6013      2.00000
    217      -4.5333      2.00000
    218      -3.7203      2.00000
    219      -3.4755      2.00000
    220      -3.3786      2.00000
    221      -3.2577      2.00000
    222      -3.2066      2.00000
    223      -3.1524      2.00000
    224      -3.1337      2.00000
    225      -3.1082      2.00000
    226      -3.0919      2.00000
    227      -3.0594      2.00000
    228      -3.0141      2.00000
    229      -3.0015      2.00000
    230      -2.9587      2.00000
    231      -2.9581      2.00000
    232      -2.9465      2.00000
    233      -2.9352      2.00000
    234      -2.9009      2.00000
    235      -2.8542      2.00000
    236      -2.8344      2.00000
    237      -2.7933      2.00000
    238      -2.7721      2.00000
    239      -2.7683      2.00000
    240      -2.7374      2.00000
    241      -2.7281      2.00000
    242      -2.7205      2.00000
    243      -2.7046      2.00000
    244      -2.6968      2.00000
    245      -2.6902      2.00000
    246      -2.6691      2.00000
    247      -2.6448      2.00000
    248      -2.6329      2.00000
    249      -2.6213      2.00000
    250      -2.5904      2.00000
    251      -2.5827      2.00000
    252      -2.5790      2.00000
    253      -2.5651      2.00000
    254      -2.5313      2.00000
    255      -2.5112      2.00000
    256      -2.4880      2.00000
    257      -2.4800      2.00000
    258      -2.4429      2.00000
    259      -2.4160      2.00000
    260      -2.3915      2.00000
    261      -2.3871      2.00000
    262      -2.3727      2.00000
    263      -2.3425      2.00000
    264      -2.3330      2.00000
    265      -2.2915      2.00000
    266      -2.2824      2.00000
    267      -2.2521      2.00000
    268      -2.2169      2.00000
    269      -2.2004      2.00000
    270      -2.1876      2.00000
    271      -2.1747      2.00000
    272      -2.1474      2.00000
    273      -2.1198      2.00000
    274      -2.0804      2.00000
    275      -2.0222      2.00000
    276      -1.9392      2.00000
    277      -1.6218      2.00000
    278      -1.4938      2.00000
    279      -1.2231      2.00000
    280      -1.1474      2.00000
    281      -1.0900      2.00000
    282      -1.0390      2.00000
    283      -1.0053      2.00000
    284      -0.9905      2.00000
    285      -0.9597      2.00000
    286      -0.8688      2.00000
    287      -0.8514      2.00000
    288      -0.8394      2.00000
    289      -0.8087      2.00000
    290      -0.7831      2.00000
    291      -0.7706      2.00000
    292      -0.7426      2.00000
    293      -0.7332      2.00000
    294      -0.7199      2.00000
    295      -0.6920      2.00000
    296      -0.6826      2.00000
    297      -0.6751      2.00000
    298      -0.6384      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5859      2.00000
    302      -0.5583      2.00000
    303      -0.5511      2.00000
    304      -0.5454      2.00000
    305      -0.5312      2.00000
    306      -0.4899      2.00000
    307      -0.4631      2.00000
    308      -0.4588      2.00000
    309      -0.4457      2.00000
    310      -0.4261      2.00000
    311      -0.4051      2.00000
    312      -0.3798      2.00000
    313      -0.3687      2.00000
    314      -0.3640      2.00000
    315      -0.3450      2.00000
    316      -0.3342      2.00000
    317      -0.3062      2.00000
    318      -0.3018      2.00000
    319      -0.2895      2.00000
    320      -0.2826      2.00000
    321      -0.2617      2.00000
    322      -0.2347      2.00000
    323      -0.2308      2.00000
    324      -0.2241      2.00000
    325      -0.2177      2.00000
    326      -0.1946      2.00000
    327      -0.1806      2.00000
    328      -0.1650      2.00000
    329      -0.1572      2.00000
    330      -0.1338      2.00000
    331      -0.1184      2.00000
    332      -0.1180      2.00000
    333      -0.0855      2.00000
    334      -0.0745      2.00000
    335      -0.0521      2.00000
    336      -0.0246      2.00000
    337       0.0013      2.00000
    338       0.0100      2.00000
    339       0.0303      2.00000
    340       0.0423      2.00000
    341       0.0617      2.00000
    342       0.0764      2.00000
    343       0.0857      2.00000
    344       0.1215      2.00000
    345       0.1514      2.00000
    346       0.1754      2.00000
    347       0.2049      2.00000
    348       0.2139      2.00000
    349       0.2278      2.00000
    350       0.2343      2.00000
    351       0.2587      2.00000
    352       0.2793      2.00000
    353       0.3040      2.00000
    354       0.3309      2.00000
    355       0.3459      2.00000
    356       0.3788      2.00000
    357       0.4109      2.00000
    358       0.4224      2.00000
    359       0.4616      2.00000
    360       0.4754      2.00000
    361       0.4897      2.00000
    362       0.5316      2.00000
    363       0.5475      2.00000
    364       0.5584      2.00000
    365       0.6526      2.00000
    366       0.6721      2.00000
    367       0.6820      2.00000
    368       0.7034      2.00000
    369       0.7211      2.00000
    370       0.7526      2.00000
    371       0.8308      2.00000
    372       0.8583      2.00000
    373       0.9075      2.00000
    374       0.9214      2.00000
    375       0.9740      2.00000
    376       1.0084      2.00000
    377       1.0131      2.00000
    378       1.0466      2.00000
    379       1.0544      2.00000
    380       1.0908      2.00000
    381       1.1056      2.00000
    382       1.1155      2.00000
    383       1.1585      2.00000
    384       1.1644      2.00000
    385       1.1917      2.00000
    386       1.2001      2.00000
    387       1.2204      2.00000
    388       1.2372      2.00000
    389       1.2525      2.00000
    390       1.2655      2.00000
    391       1.2730      2.00000
    392       1.2868      2.00000
    393       1.2898      2.00000
    394       1.3201      2.00000
    395       1.3375      2.00000
    396       1.3473      2.00000
    397       1.3681      2.00000
    398       1.3763      2.00000
    399       1.3992      2.00000
    400       1.4018      2.00000
    401       1.4153      2.00000
    402       1.4328      2.00000
    403       1.4437      2.00000
    404       1.4713      2.00000
    405       1.4723      2.00000
    406       1.4828      2.00000
    407       1.4986      2.00000
    408       1.5101      2.00000
    409       1.5139      2.00000
    410       1.5444      2.00000
    411       1.5522      2.00000
    412       1.5702      2.00000
    413       1.6003      2.00000
    414       1.6129      2.00000
    415       1.6146      2.00000
    416       1.6264      2.00000
    417       1.6493      2.00000
    418       1.6522      2.00000
    419       1.6952      2.00000
    420       1.6987      2.00000
    421       1.7153      2.00000
    422       1.7461      2.00000
    423       1.7666      2.00000
    424       1.7867      2.00000
    425       1.8005      2.00000
    426       1.8229      2.00000
    427       1.8315      2.00000
    428       1.8780      2.00000
    429       1.9338      2.00000
    430       1.9682      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2486      0.00000
    434       7.9440      0.00000
    435       8.0073      0.00000
    436       8.0741      0.00000
    437       8.0808      0.00000
    438       8.1599      0.00000
    439       8.2342      0.00000
    440       8.3522      0.00000
    441       8.4047      0.00000
    442       8.4400      0.00000
    443       8.4731      0.00000
    444       8.5151      0.00000
    445       8.5720      0.00000
    446       8.5955      0.00000
    447       8.6135      0.00000
    448       8.6284      0.00000
    449       8.6626      0.00000
    450       8.6708      0.00000
    451       8.7158      0.00000
    452       8.7436      0.00000
    453       8.7688      0.00000
    454       8.7997      0.00000
    455       8.8183      0.00000
    456       8.8278      0.00000
    457       8.8636      0.00000
    458       8.8867      0.00000
    459       8.9079      0.00000
    460       8.9119      0.00000
    461       8.9507      0.00000
    462       8.9830      0.00000
    463       8.9978      0.00000
    464       9.0045      0.00000
    465       9.0309      0.00000
    466       9.0443      0.00000
    467       9.0735      0.00000
    468       9.0911      0.00000
    469       9.1082      0.00000
    470       9.1239      0.00000
    471       9.1479      0.00000
    472       9.1636      0.00000
    473       9.1791      0.00000
    474       9.2037      0.00000
    475       9.2173      0.00000
    476       9.2293      0.00000
    477       9.2362      0.00000
    478       9.2572      0.00000
    479       9.2614      0.00000
    480       9.2711      0.00000
    481       9.3016      0.00000
    482       9.3148      0.00000
    483       9.3305      0.00000
    484       9.3390      0.00000
    485       9.3645      0.00000
    486       9.3739      0.00000
    487       9.3968      0.00000
    488       9.4034      0.00000
    489       9.4138      0.00000
    490       9.4199      0.00000
    491       9.4378      0.00000
    492       9.4423      0.00000
    493       9.4640      0.00000
    494       9.4768      0.00000
    495       9.4993      0.00000
    496       9.5112      0.00000
    497       9.5280      0.00000
    498       9.5373      0.00000
    499       9.5515      0.00000
    500       9.5680      0.00000
    501       9.5758      0.00000
    502       9.6007      0.00000
    503       9.6071      0.00000
    504       9.6157      0.00000
    505       9.6239      0.00000
    506       9.6373      0.00000
    507       9.6431      0.00000
    508       9.6602      0.00000
    509       9.6775      0.00000
    510       9.6861      0.00000
    511       9.7048      0.00000
    512       9.7113      0.00000
    513       9.7122      0.00000
    514       9.7341      0.00000
    515       9.7675      0.00000
    516       9.7840      0.00000
    517       9.8065      0.00000
    518       9.8197      0.00000
    519       9.8407      0.00000
    520       9.8518      0.00000
    521       9.8552      0.00000
    522       9.8815      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4159      2.00000
      2     -36.2895      2.00000
      3     -36.2192      2.00000
      4     -36.1657      2.00000
      5     -36.1532      2.00000
      6     -36.1404      2.00000
      7     -36.1018      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8822      2.00000
     11     -35.8571      2.00000
     12     -35.8182      2.00000
     13     -35.7718      2.00000
     14     -35.7567      2.00000
     15     -35.7470      2.00000
     16     -35.7311      2.00000
     17     -35.7270      2.00000
     18     -35.7179      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5365      2.00000
     24     -35.5284      2.00000
     25     -35.5168      2.00000
     26     -35.4990      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4223      2.00000
     31     -18.8317      2.00000
     32     -18.6500      2.00000
     33     -18.5984      2.00000
     34     -18.3744      2.00000
     35     -18.3608      2.00000
     36     -18.3266      2.00000
     37     -18.3083      2.00000
     38     -18.2619      2.00000
     39     -18.2258      2.00000
     40     -18.2075      2.00000
     41     -18.1161      2.00000
     42     -18.1028      2.00000
     43     -18.0395      2.00000
     44     -18.0283      2.00000
     45     -18.0160      2.00000
     46     -17.9928      2.00000
     47     -17.9834      2.00000
     48     -17.9153      2.00000
     49     -17.8494      2.00000
     50     -17.6551      2.00000
     51     -17.6284      2.00000
     52     -17.5728      2.00000
     53     -17.5252      2.00000
     54     -17.4875      2.00000
     55     -17.4679      2.00000
     56     -17.4347      2.00000
     57     -17.4217      2.00000
     58     -17.3937      2.00000
     59     -17.3578      2.00000
     60     -17.3320      2.00000
     61     -17.3148      2.00000
     62     -17.2998      2.00000
     63     -17.2685      2.00000
     64     -17.2221      2.00000
     65     -17.2202      2.00000
     66     -17.2129      2.00000
     67     -17.2089      2.00000
     68     -17.1933      2.00000
     69     -17.1834      2.00000
     70     -17.1695      2.00000
     71     -17.1637      2.00000
     72     -17.1320      2.00000
     73     -17.1202      2.00000
     74     -17.1019      2.00000
     75     -17.0788      2.00000
     76     -17.0691      2.00000
     77     -17.0560      2.00000
     78     -17.0444      2.00000
     79     -17.0354      2.00000
     80     -17.0261      2.00000
     81     -17.0134      2.00000
     82     -17.0086      2.00000
     83     -17.0000      2.00000
     84     -16.9864      2.00000
     85     -16.9747      2.00000
     86     -16.9687      2.00000
     87     -16.9648      2.00000
     88     -16.9601      2.00000
     89     -16.9520      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9116      2.00000
     93     -16.8929      2.00000
     94     -16.8860      2.00000
     95     -16.8774      2.00000
     96     -16.8650      2.00000
     97     -16.8544      2.00000
     98     -16.8437      2.00000
     99     -16.8420      2.00000
    100     -16.8255      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7910      2.00000
    104     -16.7890      2.00000
    105     -16.7849      2.00000
    106     -16.7761      2.00000
    107     -16.7671      2.00000
    108     -16.7547      2.00000
    109     -16.7474      2.00000
    110     -16.7383      2.00000
    111     -16.7344      2.00000
    112     -16.7215      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6939      2.00000
    116     -16.6878      2.00000
    117     -16.6792      2.00000
    118     -16.6600      2.00000
    119     -16.6445      2.00000
    120     -16.6349      2.00000
    121     -16.6259      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5926      2.00000
    125     -16.5764      2.00000
    126     -16.5681      2.00000
    127     -16.5641      2.00000
    128     -16.5521      2.00000
    129     -16.5460      2.00000
    130     -16.5369      2.00000
    131     -16.5272      2.00000
    132     -16.4890      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4293      2.00000
    136     -16.3989      2.00000
    137     -16.3953      2.00000
    138     -16.3616      2.00000
    139     -16.3344      2.00000
    140     -15.8627      2.00000
    141     -15.7606      2.00000
    142     -15.7295      2.00000
    143     -15.6880      2.00000
    144     -15.5953      2.00000
    145     -15.5603      2.00000
    146     -15.5349      2.00000
    147     -15.4961      2.00000
    148     -15.4376      2.00000
    149     -15.4076      2.00000
    150     -15.3927      2.00000
    151     -15.3822      2.00000
    152     -15.3758      2.00000
    153     -15.3471      2.00000
    154     -15.3277      2.00000
    155     -15.3160      2.00000
    156     -15.2865      2.00000
    157     -15.2666      2.00000
    158     -15.2391      2.00000
    159     -15.2212      2.00000
    160     -15.2137      2.00000
    161     -15.1978      2.00000
    162     -15.1950      2.00000
    163     -15.1836      2.00000
    164     -15.1777      2.00000
    165     -15.1733      2.00000
    166     -15.1613      2.00000
    167     -15.1578      2.00000
    168     -15.1358      2.00000
    169     -15.1092      2.00000
    170     -15.0960      2.00000
    171     -15.0763      2.00000
    172     -15.0675      2.00000
    173     -15.0472      2.00000
    174     -15.0398      2.00000
    175     -15.0261      2.00000
    176     -15.0037      2.00000
    177     -14.9979      2.00000
    178     -14.9894      2.00000
    179     -14.9745      2.00000
    180     -14.9585      2.00000
    181     -14.9338      2.00000
    182     -14.9227      2.00000
    183     -14.9103      2.00000
    184     -14.8923      2.00000
    185     -14.8877      2.00000
    186     -14.8660      2.00000
    187     -14.8547      2.00000
    188     -14.8398      2.00000
    189     -14.8297      2.00000
    190     -14.8210      2.00000
    191     -14.7892      2.00000
    192     -14.7637      2.00000
    193     -14.7571      2.00000
    194     -14.7353      2.00000
    195     -14.7232      2.00000
    196     -14.5564      2.00000
    197     -14.5293      2.00000
    198     -14.4525      2.00000
    199      -6.5119      2.00000
    200      -5.4228      2.00000
    201      -5.3088      2.00000
    202      -5.2914      2.00000
    203      -5.0866      2.00000
    204      -5.0735      2.00000
    205      -4.9864      2.00000
    206      -4.9622      2.00000
    207      -4.9569      2.00000
    208      -4.9354      2.00000
    209      -4.8802      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7027      2.00000
    214      -4.6738      2.00000
    215      -4.6636      2.00000
    216      -4.6018      2.00000
    217      -4.5340      2.00000
    218      -3.6658      2.00000
    219      -3.4846      2.00000
    220      -3.4003      2.00000
    221      -3.2740      2.00000
    222      -3.2479      2.00000
    223      -3.1941      2.00000
    224      -3.1387      2.00000
    225      -3.0889      2.00000
    226      -3.0673      2.00000
    227      -3.0470      2.00000
    228      -3.0059      2.00000
    229      -2.9837      2.00000
    230      -2.9725      2.00000
    231      -2.9640      2.00000
    232      -2.9565      2.00000
    233      -2.9179      2.00000
    234      -2.9075      2.00000
    235      -2.8599      2.00000
    236      -2.8252      2.00000
    237      -2.7993      2.00000
    238      -2.7907      2.00000
    239      -2.7662      2.00000
    240      -2.7353      2.00000
    241      -2.7273      2.00000
    242      -2.7202      2.00000
    243      -2.7104      2.00000
    244      -2.6989      2.00000
    245      -2.6899      2.00000
    246      -2.6844      2.00000
    247      -2.6487      2.00000
    248      -2.6226      2.00000
    249      -2.6167      2.00000
    250      -2.5873      2.00000
    251      -2.5740      2.00000
    252      -2.5669      2.00000
    253      -2.5528      2.00000
    254      -2.5364      2.00000
    255      -2.5106      2.00000
    256      -2.4924      2.00000
    257      -2.4748      2.00000
    258      -2.4437      2.00000
    259      -2.4171      2.00000
    260      -2.3873      2.00000
    261      -2.3835      2.00000
    262      -2.3712      2.00000
    263      -2.3417      2.00000
    264      -2.3274      2.00000
    265      -2.3069      2.00000
    266      -2.2812      2.00000
    267      -2.2497      2.00000
    268      -2.2169      2.00000
    269      -2.1974      2.00000
    270      -2.1835      2.00000
    271      -2.1750      2.00000
    272      -2.1430      2.00000
    273      -2.1216      2.00000
    274      -2.0831      2.00000
    275      -2.0194      2.00000
    276      -1.9409      2.00000
    277      -1.6218      2.00000
    278      -1.4514      2.00000
    279      -1.2246      2.00000
    280      -1.1652      2.00000
    281      -1.0979      2.00000
    282      -1.0680      2.00000
    283      -0.9974      2.00000
    284      -0.9885      2.00000
    285      -0.9582      2.00000
    286      -0.8744      2.00000
    287      -0.8528      2.00000
    288      -0.8426      2.00000
    289      -0.8018      2.00000
    290      -0.7894      2.00000
    291      -0.7680      2.00000
    292      -0.7443      2.00000
    293      -0.7383      2.00000
    294      -0.7248      2.00000
    295      -0.6892      2.00000
    296      -0.6737      2.00000
    297      -0.6579      2.00000
    298      -0.6427      2.00000
    299      -0.6316      2.00000
    300      -0.6210      2.00000
    301      -0.5989      2.00000
    302      -0.5607      2.00000
    303      -0.5485      2.00000
    304      -0.5440      2.00000
    305      -0.5371      2.00000
    306      -0.4924      2.00000
    307      -0.4773      2.00000
    308      -0.4511      2.00000
    309      -0.4488      2.00000
    310      -0.4217      2.00000
    311      -0.3905      2.00000
    312      -0.3858      2.00000
    313      -0.3802      2.00000
    314      -0.3625      2.00000
    315      -0.3389      2.00000
    316      -0.3225      2.00000
    317      -0.3068      2.00000
    318      -0.3007      2.00000
    319      -0.2841      2.00000
    320      -0.2780      2.00000
    321      -0.2678      2.00000
    322      -0.2417      2.00000
    323      -0.2353      2.00000
    324      -0.2254      2.00000
    325      -0.2128      2.00000
    326      -0.2045      2.00000
    327      -0.1801      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1173      2.00000
    332      -0.1146      2.00000
    333      -0.0832      2.00000
    334      -0.0681      2.00000
    335      -0.0415      2.00000
    336      -0.0156      2.00000
    337      -0.0058      2.00000
    338       0.0140      2.00000
    339       0.0206      2.00000
    340       0.0500      2.00000
    341       0.0646      2.00000
    342       0.0730      2.00000
    343       0.0777      2.00000
    344       0.1373      2.00000
    345       0.1548      2.00000
    346       0.1618      2.00000
    347       0.2030      2.00000
    348       0.2077      2.00000
    349       0.2295      2.00000
    350       0.2440      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3059      2.00000
    354       0.3354      2.00000
    355       0.3415      2.00000
    356       0.3847      2.00000
    357       0.4053      2.00000
    358       0.4308      2.00000
    359       0.4496      2.00000
    360       0.4805      2.00000
    361       0.4920      2.00000
    362       0.5190      2.00000
    363       0.5512      2.00000
    364       0.5606      2.00000
    365       0.6521      2.00000
    366       0.6812      2.00000
    367       0.6981      2.00000
    368       0.7098      2.00000
    369       0.7252      2.00000
    370       0.7508      2.00000
    371       0.8318      2.00000
    372       0.8605      2.00000
    373       0.9081      2.00000
    374       0.9503      2.00000
    375       0.9539      2.00000
    376       1.0011      2.00000
    377       1.0067      2.00000
    378       1.0404      2.00000
    379       1.0579      2.00000
    380       1.0909      2.00000
    381       1.1037      2.00000
    382       1.1287      2.00000
    383       1.1425      2.00000
    384       1.1506      2.00000
    385       1.1785      2.00000
    386       1.2150      2.00000
    387       1.2195      2.00000
    388       1.2437      2.00000
    389       1.2474      2.00000
    390       1.2602      2.00000
    391       1.2646      2.00000
    392       1.2885      2.00000
    393       1.3035      2.00000
    394       1.3266      2.00000
    395       1.3344      2.00000
    396       1.3467      2.00000
    397       1.3740      2.00000
    398       1.3791      2.00000
    399       1.3873      2.00000
    400       1.4129      2.00000
    401       1.4174      2.00000
    402       1.4330      2.00000
    403       1.4445      2.00000
    404       1.4541      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4949      2.00000
    408       1.5079      2.00000
    409       1.5207      2.00000
    410       1.5350      2.00000
    411       1.5559      2.00000
    412       1.5805      2.00000
    413       1.5917      2.00000
    414       1.6091      2.00000
    415       1.6219      2.00000
    416       1.6271      2.00000
    417       1.6465      2.00000
    418       1.6646      2.00000
    419       1.6872      2.00000
    420       1.7055      2.00000
    421       1.7220      2.00000
    422       1.7475      2.00000
    423       1.7621      2.00000
    424       1.7877      2.00000
    425       1.8039      2.00000
    426       1.8224      2.00000
    427       1.8328      2.00000
    428       1.8772      2.00000
    429       1.9333      2.00000
    430       1.9685      2.00000
    431       1.9901      2.00000
    432       2.0455      2.00000
    433       7.2558      0.00000
    434       7.8715      0.00000
    435       8.0152      0.00000
    436       8.0961      0.00000
    437       8.1036      0.00000
    438       8.1426      0.00000
    439       8.2891      0.00000
    440       8.3781      0.00000
    441       8.3866      0.00000
    442       8.4404      0.00000
    443       8.4652      0.00000
    444       8.5055      0.00000
    445       8.5343      0.00000
    446       8.5801      0.00000
    447       8.6313      0.00000
    448       8.6459      0.00000
    449       8.6793      0.00000
    450       8.7106      0.00000
    451       8.7434      0.00000
    452       8.7476      0.00000
    453       8.7568      0.00000
    454       8.7793      0.00000
    455       8.8205      0.00000
    456       8.8410      0.00000
    457       8.8724      0.00000
    458       8.8905      0.00000
    459       8.9156      0.00000
    460       8.9219      0.00000
    461       8.9392      0.00000
    462       8.9470      0.00000
    463       8.9897      0.00000
    464       9.0088      0.00000
    465       9.0363      0.00000
    466       9.0369      0.00000
    467       9.0612      0.00000
    468       9.0833      0.00000
    469       9.1059      0.00000
    470       9.1247      0.00000
    471       9.1388      0.00000
    472       9.1456      0.00000
    473       9.1654      0.00000
    474       9.1807      0.00000
    475       9.1957      0.00000
    476       9.2184      0.00000
    477       9.2286      0.00000
    478       9.2504      0.00000
    479       9.2734      0.00000
    480       9.2881      0.00000
    481       9.2980      0.00000
    482       9.3060      0.00000
    483       9.3274      0.00000
    484       9.3425      0.00000
    485       9.3600      0.00000
    486       9.3648      0.00000
    487       9.3811      0.00000
    488       9.3837      0.00000
    489       9.4039      0.00000
    490       9.4218      0.00000
    491       9.4385      0.00000
    492       9.4461      0.00000
    493       9.4639      0.00000
    494       9.4953      0.00000
    495       9.5051      0.00000
    496       9.5207      0.00000
    497       9.5279      0.00000
    498       9.5547      0.00000
    499       9.5556      0.00000
    500       9.5617      0.00000
    501       9.5765      0.00000
    502       9.5909      0.00000
    503       9.5968      0.00000
    504       9.6131      0.00000
    505       9.6268      0.00000
    506       9.6336      0.00000
    507       9.6398      0.00000
    508       9.6520      0.00000
    509       9.6709      0.00000
    510       9.6926      0.00000
    511       9.6947      0.00000
    512       9.7172      0.00000
    513       9.7237      0.00000
    514       9.7419      0.00000
    515       9.7575      0.00000
    516       9.7730      0.00000
    517       9.8143      0.00000
    518       9.8261      0.00000
    519       9.8446      0.00000
    520       9.8590      0.00000
    521       9.8604      0.00000
    522       9.8845      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4159      2.00000
      2     -36.2895      2.00000
      3     -36.2192      2.00000
      4     -36.1657      2.00000
      5     -36.1532      2.00000
      6     -36.1404      2.00000
      7     -36.1018      2.00000
      8     -35.9539      2.00000
      9     -35.8967      2.00000
     10     -35.8822      2.00000
     11     -35.8571      2.00000
     12     -35.8182      2.00000
     13     -35.7718      2.00000
     14     -35.7567      2.00000
     15     -35.7470      2.00000
     16     -35.7311      2.00000
     17     -35.7270      2.00000
     18     -35.7179      2.00000
     19     -35.6926      2.00000
     20     -35.6838      2.00000
     21     -35.6581      2.00000
     22     -35.5378      2.00000
     23     -35.5365      2.00000
     24     -35.5284      2.00000
     25     -35.5168      2.00000
     26     -35.4990      2.00000
     27     -35.4965      2.00000
     28     -35.4329      2.00000
     29     -35.4303      2.00000
     30     -35.4223      2.00000
     31     -18.8088      2.00000
     32     -18.6549      2.00000
     33     -18.6136      2.00000
     34     -18.3792      2.00000
     35     -18.3695      2.00000
     36     -18.3341      2.00000
     37     -18.2939      2.00000
     38     -18.2693      2.00000
     39     -18.2380      2.00000
     40     -18.2054      2.00000
     41     -18.1133      2.00000
     42     -18.1005      2.00000
     43     -18.0399      2.00000
     44     -18.0372      2.00000
     45     -18.0174      2.00000
     46     -17.9969      2.00000
     47     -17.9775      2.00000
     48     -17.9081      2.00000
     49     -17.8509      2.00000
     50     -17.6715      2.00000
     51     -17.5783      2.00000
     52     -17.5538      2.00000
     53     -17.5280      2.00000
     54     -17.5202      2.00000
     55     -17.4828      2.00000
     56     -17.4122      2.00000
     57     -17.3966      2.00000
     58     -17.3754      2.00000
     59     -17.3510      2.00000
     60     -17.3342      2.00000
     61     -17.3180      2.00000
     62     -17.3140      2.00000
     63     -17.2881      2.00000
     64     -17.2380      2.00000
     65     -17.2145      2.00000
     66     -17.2133      2.00000
     67     -17.2064      2.00000
     68     -17.1910      2.00000
     69     -17.1753      2.00000
     70     -17.1745      2.00000
     71     -17.1613      2.00000
     72     -17.1376      2.00000
     73     -17.1262      2.00000
     74     -17.1117      2.00000
     75     -17.0856      2.00000
     76     -17.0734      2.00000
     77     -17.0635      2.00000
     78     -17.0414      2.00000
     79     -17.0351      2.00000
     80     -17.0213      2.00000
     81     -17.0142      2.00000
     82     -17.0092      2.00000
     83     -16.9980      2.00000
     84     -16.9825      2.00000
     85     -16.9715      2.00000
     86     -16.9650      2.00000
     87     -16.9541      2.00000
     88     -16.9535      2.00000
     89     -16.9467      2.00000
     90     -16.9292      2.00000
     91     -16.9237      2.00000
     92     -16.9157      2.00000
     93     -16.9024      2.00000
     94     -16.8946      2.00000
     95     -16.8844      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8483      2.00000
     99     -16.8349      2.00000
    100     -16.8282      2.00000
    101     -16.8213      2.00000
    102     -16.8037      2.00000
    103     -16.7923      2.00000
    104     -16.7859      2.00000
    105     -16.7788      2.00000
    106     -16.7749      2.00000
    107     -16.7682      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7342      2.00000
    111     -16.7276      2.00000
    112     -16.7175      2.00000
    113     -16.7076      2.00000
    114     -16.6977      2.00000
    115     -16.6974      2.00000
    116     -16.6787      2.00000
    117     -16.6756      2.00000
    118     -16.6698      2.00000
    119     -16.6489      2.00000
    120     -16.6395      2.00000
    121     -16.6227      2.00000
    122     -16.6146      2.00000
    123     -16.5957      2.00000
    124     -16.5907      2.00000
    125     -16.5832      2.00000
    126     -16.5694      2.00000
    127     -16.5643      2.00000
    128     -16.5498      2.00000
    129     -16.5434      2.00000
    130     -16.5395      2.00000
    131     -16.5307      2.00000
    132     -16.4827      2.00000
    133     -16.4663      2.00000
    134     -16.4305      2.00000
    135     -16.4282      2.00000
    136     -16.3988      2.00000
    137     -16.3980      2.00000
    138     -16.3629      2.00000
    139     -16.3337      2.00000
    140     -15.8840      2.00000
    141     -15.7437      2.00000
    142     -15.7258      2.00000
    143     -15.6801      2.00000
    144     -15.5910      2.00000
    145     -15.5611      2.00000
    146     -15.5462      2.00000
    147     -15.4758      2.00000
    148     -15.4551      2.00000
    149     -15.4097      2.00000
    150     -15.4084      2.00000
    151     -15.3687      2.00000
    152     -15.3575      2.00000
    153     -15.3432      2.00000
    154     -15.3337      2.00000
    155     -15.3221      2.00000
    156     -15.2898      2.00000
    157     -15.2736      2.00000
    158     -15.2404      2.00000
    159     -15.2180      2.00000
    160     -15.2069      2.00000
    161     -15.2022      2.00000
    162     -15.1954      2.00000
    163     -15.1897      2.00000
    164     -15.1745      2.00000
    165     -15.1703      2.00000
    166     -15.1662      2.00000
    167     -15.1609      2.00000
    168     -15.1312      2.00000
    169     -15.1098      2.00000
    170     -15.0927      2.00000
    171     -15.0818      2.00000
    172     -15.0686      2.00000
    173     -15.0468      2.00000
    174     -15.0420      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9963      2.00000
    178     -14.9826      2.00000
    179     -14.9772      2.00000
    180     -14.9580      2.00000
    181     -14.9342      2.00000
    182     -14.9209      2.00000
    183     -14.9134      2.00000
    184     -14.8895      2.00000
    185     -14.8865      2.00000
    186     -14.8640      2.00000
    187     -14.8564      2.00000
    188     -14.8456      2.00000
    189     -14.8264      2.00000
    190     -14.8199      2.00000
    191     -14.7905      2.00000
    192     -14.7664      2.00000
    193     -14.7549      2.00000
    194     -14.7358      2.00000
    195     -14.7240      2.00000
    196     -14.5557      2.00000
    197     -14.5288      2.00000
    198     -14.4530      2.00000
    199      -6.5068      2.00000
    200      -5.4324      2.00000
    201      -5.3409      2.00000
    202      -5.2441      2.00000
    203      -5.0812      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9709      2.00000
    207      -4.9646      2.00000
    208      -4.9330      2.00000
    209      -4.8774      2.00000
    210      -4.7979      2.00000
    211      -4.7913      2.00000
    212      -4.7478      2.00000
    213      -4.7070      2.00000
    214      -4.6738      2.00000
    215      -4.6596      2.00000
    216      -4.5992      2.00000
    217      -4.5349      2.00000
    218      -3.6663      2.00000
    219      -3.4416      2.00000
    220      -3.3963      2.00000
    221      -3.2769      2.00000
    222      -3.2398      2.00000
    223      -3.1621      2.00000
    224      -3.1058      2.00000
    225      -3.1002      2.00000
    226      -3.0810      2.00000
    227      -3.0777      2.00000
    228      -3.0130      2.00000
    229      -2.9962      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9270      2.00000
    233      -2.9176      2.00000
    234      -2.9018      2.00000
    235      -2.8662      2.00000
    236      -2.8281      2.00000
    237      -2.8142      2.00000
    238      -2.7822      2.00000
    239      -2.7604      2.00000
    240      -2.7477      2.00000
    241      -2.7459      2.00000
    242      -2.7257      2.00000
    243      -2.7151      2.00000
    244      -2.7043      2.00000
    245      -2.6957      2.00000
    246      -2.6678      2.00000
    247      -2.6600      2.00000
    248      -2.6310      2.00000
    249      -2.6142      2.00000
    250      -2.5918      2.00000
    251      -2.5785      2.00000
    252      -2.5637      2.00000
    253      -2.5566      2.00000
    254      -2.5504      2.00000
    255      -2.5106      2.00000
    256      -2.4897      2.00000
    257      -2.4759      2.00000
    258      -2.4407      2.00000
    259      -2.4141      2.00000
    260      -2.3972      2.00000
    261      -2.3855      2.00000
    262      -2.3738      2.00000
    263      -2.3400      2.00000
    264      -2.3344      2.00000
    265      -2.2974      2.00000
    266      -2.2812      2.00000
    267      -2.2522      2.00000
    268      -2.2209      2.00000
    269      -2.2019      2.00000
    270      -2.1847      2.00000
    271      -2.1808      2.00000
    272      -2.1462      2.00000
    273      -2.1191      2.00000
    274      -2.0783      2.00000
    275      -2.0167      2.00000
    276      -1.9397      2.00000
    277      -1.6229      2.00000
    278      -1.5199      2.00000
    279      -1.2278      2.00000
    280      -1.1338      2.00000
    281      -1.0894      2.00000
    282      -1.0425      2.00000
    283      -0.9771      2.00000
    284      -0.9692      2.00000
    285      -0.9536      2.00000
    286      -0.9080      2.00000
    287      -0.8691      2.00000
    288      -0.8211      2.00000
    289      -0.8048      2.00000
    290      -0.7868      2.00000
    291      -0.7673      2.00000
    292      -0.7618      2.00000
    293      -0.7216      2.00000
    294      -0.7157      2.00000
    295      -0.6949      2.00000
    296      -0.6834      2.00000
    297      -0.6751      2.00000
    298      -0.6497      2.00000
    299      -0.6287      2.00000
    300      -0.6229      2.00000
    301      -0.6090      2.00000
    302      -0.5574      2.00000
    303      -0.5487      2.00000
    304      -0.5362      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4694      2.00000
    308      -0.4573      2.00000
    309      -0.4454      2.00000
    310      -0.4242      2.00000
    311      -0.3811      2.00000
    312      -0.3798      2.00000
    313      -0.3751      2.00000
    314      -0.3578      2.00000
    315      -0.3475      2.00000
    316      -0.3204      2.00000
    317      -0.3100      2.00000
    318      -0.2966      2.00000
    319      -0.2886      2.00000
    320      -0.2769      2.00000
    321      -0.2651      2.00000
    322      -0.2493      2.00000
    323      -0.2382      2.00000
    324      -0.2245      2.00000
    325      -0.2140      2.00000
    326      -0.2080      2.00000
    327      -0.1795      2.00000
    328      -0.1667      2.00000
    329      -0.1397      2.00000
    330      -0.1297      2.00000
    331      -0.1236      2.00000
    332      -0.1129      2.00000
    333      -0.0878      2.00000
    334      -0.0642      2.00000
    335      -0.0592      2.00000
    336      -0.0130      2.00000
    337       0.0061      2.00000
    338       0.0108      2.00000
    339       0.0271      2.00000
    340       0.0477      2.00000
    341       0.0755      2.00000
    342       0.0817      2.00000
    343       0.0870      2.00000
    344       0.1210      2.00000
    345       0.1591      2.00000
    346       0.1679      2.00000
    347       0.1991      2.00000
    348       0.2142      2.00000
    349       0.2220      2.00000
    350       0.2427      2.00000
    351       0.2527      2.00000
    352       0.2793      2.00000
    353       0.3025      2.00000
    354       0.3360      2.00000
    355       0.3482      2.00000
    356       0.3844      2.00000
    357       0.4065      2.00000
    358       0.4242      2.00000
    359       0.4551      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5270      2.00000
    363       0.5513      2.00000
    364       0.5562      2.00000
    365       0.6507      2.00000
    366       0.6547      2.00000
    367       0.6801      2.00000
    368       0.7068      2.00000
    369       0.7232      2.00000
    370       0.8071      2.00000
    371       0.8270      2.00000
    372       0.8680      2.00000
    373       0.9088      2.00000
    374       0.9187      2.00000
    375       0.9554      2.00000
    376       0.9969      2.00000
    377       1.0222      2.00000
    378       1.0469      2.00000
    379       1.0509      2.00000
    380       1.0759      2.00000
    381       1.0878      2.00000
    382       1.1045      2.00000
    383       1.1459      2.00000
    384       1.1726      2.00000
    385       1.1961      2.00000
    386       1.2091      2.00000
    387       1.2251      2.00000
    388       1.2421      2.00000
    389       1.2487      2.00000
    390       1.2571      2.00000
    391       1.2730      2.00000
    392       1.2824      2.00000
    393       1.2934      2.00000
    394       1.3268      2.00000
    395       1.3402      2.00000
    396       1.3479      2.00000
    397       1.3739      2.00000
    398       1.3934      2.00000
    399       1.3965      2.00000
    400       1.4055      2.00000
    401       1.4173      2.00000
    402       1.4312      2.00000
    403       1.4331      2.00000
    404       1.4648      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5094      2.00000
    408       1.5146      2.00000
    409       1.5226      2.00000
    410       1.5333      2.00000
    411       1.5567      2.00000
    412       1.5745      2.00000
    413       1.5981      2.00000
    414       1.6093      2.00000
    415       1.6162      2.00000
    416       1.6249      2.00000
    417       1.6462      2.00000
    418       1.6658      2.00000
    419       1.6925      2.00000
    420       1.7005      2.00000
    421       1.7143      2.00000
    422       1.7373      2.00000
    423       1.7666      2.00000
    424       1.7812      2.00000
    425       1.8054      2.00000
    426       1.8217      2.00000
    427       1.8391      2.00000
    428       1.8723      2.00000
    429       1.9342      2.00000
    430       1.9685      2.00000
    431       1.9918      2.00000
    432       2.0458      2.00000
    433       7.2110      0.00000
    434       7.9339      0.00000
    435       7.9909      0.00000
    436       8.0607      0.00000
    437       8.1170      0.00000
    438       8.1383      0.00000
    439       8.2740      0.00000
    440       8.3360      0.00000
    441       8.4032      0.00000
    442       8.4705      0.00000
    443       8.4895      0.00000
    444       8.5118      0.00000
    445       8.5642      0.00000
    446       8.6004      0.00000
    447       8.6095      0.00000
    448       8.6370      0.00000
    449       8.6661      0.00000
    450       8.6948      0.00000
    451       8.7139      0.00000
    452       8.7406      0.00000
    453       8.7698      0.00000
    454       8.7990      0.00000
    455       8.8268      0.00000
    456       8.8435      0.00000
    457       8.8552      0.00000
    458       8.8785      0.00000
    459       8.8989      0.00000
    460       8.9438      0.00000
    461       8.9581      0.00000
    462       8.9748      0.00000
    463       8.9953      0.00000
    464       9.0165      0.00000
    465       9.0309      0.00000
    466       9.0457      0.00000
    467       9.0553      0.00000
    468       9.0966      0.00000
    469       9.1131      0.00000
    470       9.1418      0.00000
    471       9.1504      0.00000
    472       9.1637      0.00000
    473       9.1876      0.00000
    474       9.1984      0.00000
    475       9.2145      0.00000
    476       9.2247      0.00000
    477       9.2354      0.00000
    478       9.2408      0.00000
    479       9.2556      0.00000
    480       9.2644      0.00000
    481       9.2967      0.00000
    482       9.3084      0.00000
    483       9.3349      0.00000
    484       9.3444      0.00000
    485       9.3581      0.00000
    486       9.3677      0.00000
    487       9.3737      0.00000
    488       9.3887      0.00000
    489       9.4041      0.00000
    490       9.4084      0.00000
    491       9.4320      0.00000
    492       9.4351      0.00000
    493       9.4654      0.00000
    494       9.4769      0.00000
    495       9.4936      0.00000
    496       9.5216      0.00000
    497       9.5390      0.00000
    498       9.5496      0.00000
    499       9.5683      0.00000
    500       9.5746      0.00000
    501       9.5861      0.00000
    502       9.5983      0.00000
    503       9.6021      0.00000
    504       9.6151      0.00000
    505       9.6272      0.00000
    506       9.6482      0.00000
    507       9.6567      0.00000
    508       9.6637      0.00000
    509       9.6857      0.00000
    510       9.7006      0.00000
    511       9.7065      0.00000
    512       9.7165      0.00000
    513       9.7228      0.00000
    514       9.7407      0.00000
    515       9.7625      0.00000
    516       9.7803      0.00000
    517       9.7981      0.00000
    518       9.8085      0.00000
    519       9.8258      0.00000
    520       9.8530      0.00000
    521       9.8610      0.00000
    522       9.8743      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.055   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.231  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.055   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.231  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.282  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.31655-16756.29487-15822.37820     4.75295     1.38412   -50.79255
  Hartree  5566.05832  5664.23745  6099.12971     4.08773     3.89654   -25.29257
  E(xc)   -4054.10170 -4053.41034 -4049.04269     0.13991    -0.23905    -0.10190
  Local   -1895.34655 -2173.12902 -3467.28987    -5.25898   -10.66254    71.07657
  n-local -2183.70021 -2182.95666 -2200.13210     0.15705     1.04781    -0.85529
  augment  1164.25174  1163.48475  1164.41672    -0.27869     0.17328     0.46941
  Kinetic 15141.79664 15124.43931 15062.53936    -6.06005     3.10975     5.34648
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45480   -49.72590   -48.85358    -2.46009    -1.29008    -0.14987
  in kB     -47.38264   -48.62562   -47.77260    -2.40565    -1.26154    -0.14655
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.965E+01 0.265E+02   0.576E-03 0.486E-03 0.554E-04
   0.974E+02 0.562E+01 0.982E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.827E+01 0.266E+02   -.746E-03 -.839E-03 0.344E-03
   0.107E+03 0.790E+01 0.913E+02   -.125E+03 0.233E+01 -.117E+03   0.179E+02 -.102E+02 0.254E+02   0.638E-03 -.229E-03 -.107E-03
   -.889E+02 0.410E+01 -.986E+02   0.105E+03 -.154E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   0.164E-03 0.175E-03 0.640E-04
   -.113E+03 0.363E+01 -.106E+03   0.133E+03 -.125E+02 0.133E+03   -.194E+02 0.886E+01 -.272E+02   -.503E-03 -.470E-03 -.655E-04
   -.903E+02 -.955E+00 -.994E+02   0.107E+03 -.964E+01 0.127E+03   -.171E+02 0.106E+02 -.274E+02   -.849E-04 0.398E-03 0.124E-03
   -.503E+02 0.788E+02 0.100E+03   0.512E+02 -.987E+02 -.127E+03   -.930E+00 0.199E+02 0.265E+02   0.117E-03 0.341E-03 0.119E-03
   -.544E+02 0.758E+02 0.996E+02   0.577E+02 -.964E+02 -.127E+03   -.327E+01 0.205E+02 0.272E+02   0.836E-03 -.230E-03 0.557E-03
   -.650E+02 0.898E+02 0.846E+02   0.656E+02 -.110E+03 -.110E+03   -.626E+00 0.201E+02 0.250E+02   -.896E-03 0.595E-04 -.188E-03
   0.401E+02 -.742E+02 -.101E+03   -.391E+02 0.937E+02 0.128E+03   -.104E+01 -.196E+02 -.267E+02   0.457E-03 0.564E-05 0.219E-03
   0.676E+02 -.894E+02 -.103E+03   -.709E+02 0.110E+03 0.131E+03   0.330E+01 -.207E+02 -.275E+02   0.659E-03 0.156E-03 -.400E-04
   0.451E+02 -.745E+02 -.101E+03   -.447E+02 0.942E+02 0.128E+03   -.385E+00 -.197E+02 -.275E+02   0.512E-03 0.334E-03 0.276E-03
   -.417E+02 -.822E+02 0.102E+03   0.585E+02 0.919E+02 -.129E+03   -.168E+02 -.974E+01 0.270E+02   0.117E-03 0.640E-03 0.322E-03
   -.362E+02 -.838E+02 0.994E+02   0.529E+02 0.931E+02 -.127E+03   -.167E+02 -.934E+01 0.279E+02   -.134E-05 -.116E-02 -.126E-03
   -.436E+02 -.927E+02 0.105E+03   0.602E+02 0.101E+03 -.132E+03   -.166E+02 -.814E+01 0.266E+02   0.166E-03 0.887E-03 0.355E-03
   0.414E+02 0.696E+02 -.103E+03   -.585E+02 -.771E+02 0.130E+03   0.171E+02 0.753E+01 -.271E+02   0.444E-04 0.309E-03 0.899E-04
   0.560E+02 0.713E+02 -.988E+02   -.740E+02 -.777E+02 0.128E+03   0.180E+02 0.640E+01 -.289E+02   -.179E-02 -.315E-02 -.119E-02
   0.412E+02 0.759E+02 -.101E+03   -.585E+02 -.844E+02 0.129E+03   0.173E+02 0.847E+01 -.279E+02   0.829E-04 -.425E-03 -.159E-03
   -.912E+02 -.554E+01 0.101E+03   0.108E+03 -.372E+01 -.128E+03   -.172E+02 0.925E+01 0.274E+02   0.234E-03 0.448E-03 0.930E-04
   -.995E+02 -.111E+01 0.989E+02   0.116E+03 -.842E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   0.478E-03 -.155E-03 -.934E-04
   -.910E+02 -.132E+01 0.104E+03   0.108E+03 -.830E+01 -.131E+03   -.167E+02 0.962E+01 0.265E+02   0.663E-03 0.264E-03 0.353E-03
   0.856E+02 0.113E+01 -.102E+03   -.102E+03 0.940E+01 0.130E+03   0.160E+02 -.105E+02 -.274E+02   0.773E-04 0.343E-03 0.100E-03
   0.905E+02 0.215E+01 -.919E+02   -.106E+03 0.846E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.257E-03 -.231E-03 0.146E-03
   0.843E+02 0.660E+01 -.101E+03   -.100E+03 0.323E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   -.379E-03 0.240E-04 0.273E-03
   0.514E+02 -.781E+02 0.100E+03   -.515E+02 0.980E+02 -.127E+03   0.760E-01 -.199E+02 0.272E+02   0.536E-03 0.143E-03 -.469E-04
   0.574E+02 -.830E+02 0.995E+02   -.574E+02 0.103E+03 -.128E+03   0.605E-02 -.196E+02 0.283E+02   -.301E-03 0.204E-03 -.755E-04
   0.497E+02 -.791E+02 0.104E+03   -.495E+02 0.987E+02 -.130E+03   -.201E+00 -.196E+02 0.265E+02   -.321E-03 0.798E-04 0.353E-03
   -.446E+02 0.753E+02 -.101E+03   0.431E+02 -.946E+02 0.128E+03   0.145E+01 0.194E+02 -.272E+02   0.419E-03 0.219E-03 -.228E-04
   -.515E+02 0.811E+02 -.842E+02   0.486E+02 -.101E+03 0.110E+03   0.289E+01 0.196E+02 -.254E+02   -.384E-03 0.243E-03 0.259E-03
   -.504E+02 0.775E+02 -.988E+02   0.497E+02 -.976E+02 0.127E+03   0.739E+00 0.200E+02 -.280E+02   0.452E-03 0.292E-03 0.722E-04
   0.434E+02 0.842E+02 0.100E+03   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.978E-04 -.113E-03 0.242E-03
   0.526E+02 0.626E+02 0.109E+03   -.678E+02 -.720E+02 -.136E+03   0.152E+02 0.944E+01 0.261E+02   -.166E-03 0.125E-04 -.134E-02
   0.470E+02 0.817E+02 0.987E+02   -.644E+02 -.921E+02 -.124E+03   0.174E+02 0.104E+02 0.257E+02   0.376E-04 0.122E-02 -.767E-04
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.860E+02 0.127E+03   -.176E+02 -.944E+01 -.268E+02   0.158E-03 0.356E-04 0.263E-03
   -.497E+02 -.805E+02 -.104E+03   0.678E+02 0.895E+02 0.129E+03   -.181E+02 -.900E+01 -.255E+02   -.141E-03 0.554E-04 -.951E-04
   -.417E+02 -.850E+02 -.978E+02   0.592E+02 0.967E+02 0.125E+03   -.175E+02 -.117E+02 -.274E+02   -.168E-03 -.182E-02 0.932E-03
   -.643E+02 -.237E+02 -.197E+01   0.900E+02 0.429E+02 0.240E+01   -.258E+02 -.192E+02 -.430E+00   0.258E-03 0.158E-03 -.146E-04
   -.730E+02 -.269E+02 -.124E+02   0.990E+02 0.458E+02 0.139E+02   -.259E+02 -.190E+02 -.154E+01   -.555E-03 0.498E-03 0.216E-03
   -.624E+02 -.251E+02 -.859E+00   0.884E+02 0.443E+02 0.148E+01   -.260E+02 -.191E+02 -.617E+00   -.314E-04 0.129E-03 -.583E-03
   0.616E+02 0.240E+02 0.229E+01   -.874E+02 -.429E+02 -.287E+01   0.258E+02 0.190E+02 0.573E+00   0.501E-04 0.829E-04 -.216E-04
   0.743E+02 0.191E+02 0.137E+00   -.979E+02 -.409E+02 -.566E+00   0.236E+02 0.218E+02 0.426E+00   -.119E-02 0.102E-02 -.972E-05
   0.651E+02 0.228E+02 0.428E+01   -.909E+02 -.419E+02 -.443E+01   0.257E+02 0.191E+02 0.146E+00   0.177E-03 0.206E-03 0.582E-03
   0.524E+02 -.416E+02 -.174E+01   -.820E+02 0.543E+02 0.193E+01   0.295E+02 -.127E+02 -.189E+00   0.225E-03 0.372E-03 0.198E-03
   0.534E+02 -.372E+02 -.573E+01   -.828E+02 0.508E+02 0.554E+01   0.295E+02 -.136E+02 0.186E+00   0.228E-03 0.542E-03 0.438E-04
   0.506E+02 -.522E+02 0.128E+01   -.798E+02 0.651E+02 -.670E+00   0.293E+02 -.129E+02 -.614E+00   -.234E-03 -.268E-03 0.994E-04
   -.524E+02 0.458E+02 0.160E+01   0.818E+02 -.585E+02 -.188E+01   -.293E+02 0.127E+02 0.279E+00   0.122E-03 0.233E-03 0.138E-03
   -.588E+02 0.232E+02 0.611E+01   0.894E+02 -.348E+02 -.667E+01   -.307E+02 0.116E+02 0.564E+00   -.337E-03 -.835E-03 -.273E-03
   -.524E+02 0.421E+02 0.353E+01   0.818E+02 -.549E+02 -.355E+01   -.294E+02 0.128E+02 0.269E-01   -.856E-05 0.472E-03 0.172E-04
   0.115E+02 0.665E+02 0.447E+01   -.777E+01 -.984E+02 -.487E+01   -.373E+01 0.319E+02 0.403E+00   0.477E-03 0.453E-03 0.945E-04
   0.120E+02 0.705E+02 0.389E+01   -.770E+01 -.102E+03 -.471E+01   -.435E+01 0.317E+02 0.813E+00   0.636E-03 0.529E-04 0.108E-03
   0.913E+01 0.708E+02 0.123E+02   -.542E+01 -.103E+03 -.130E+02   -.371E+01 0.321E+02 0.683E+00   0.649E-03 -.522E-04 0.307E-03
   -.957E+01 -.691E+02 -.702E+01   0.610E+01 0.101E+03 0.772E+01   0.346E+01 -.320E+02 -.702E+00   0.400E-03 0.395E-03 0.142E-03
   0.150E+02 -.556E+02 -.548E+01   -.225E+02 0.868E+02 0.572E+01   0.752E+01 -.312E+02 -.231E+00   -.509E-04 -.368E-03 -.215E-03
   -.112E+02 -.658E+02 -.347E+01   0.745E+01 0.976E+02 0.425E+01   0.373E+01 -.318E+02 -.772E+00   0.248E-03 0.160E-03 -.383E-04
   -.860E+02 0.133E+02 0.627E+01   0.114E+03 0.148E+01 -.739E+01   -.285E+02 -.148E+02 0.111E+01   0.262E-03 0.462E-03 0.331E-03
   -.843E+02 0.828E+01 0.170E+02   0.112E+03 0.711E+01 -.201E+02   -.282E+02 -.154E+02 0.304E+01   -.140E-03 0.218E-03 -.379E-03
   -.875E+02 0.177E+02 0.650E+01   0.116E+03 -.283E+01 -.726E+01   -.285E+02 -.149E+02 0.750E+00   0.126E-03 0.270E-03 0.508E-03
   0.864E+02 -.133E+02 -.436E+01   -.115E+03 -.140E+01 0.423E+01   0.286E+02 0.147E+02 0.133E+00   0.169E-03 0.398E-03 -.384E-04
   0.669E+02 0.103E+02 -.218E+02   -.932E+02 -.271E+02 0.242E+02   0.262E+02 0.167E+02 -.240E+01   -.594E-04 -.228E-03 -.534E-03
   0.853E+02 -.122E+02 0.175E+01   -.114E+03 -.260E+01 -.171E+01   0.285E+02 0.148E+02 -.365E-01   0.278E-03 0.233E-03 -.187E-03
   0.317E+02 -.810E+02 0.522E+01   -.588E+02 0.983E+02 -.624E+01   0.270E+02 -.172E+02 0.103E+01   0.335E-03 0.158E-03 0.174E-03
   0.305E+02 -.794E+02 0.634E+01   -.576E+02 0.966E+02 -.873E+01   0.272E+02 -.172E+02 0.239E+01   -.129E-03 -.150E-03 -.414E-03
   0.322E+02 -.869E+02 0.481E+01   -.596E+02 0.104E+03 -.542E+01   0.273E+02 -.174E+02 0.609E+00   -.188E-03 0.202E-03 0.174E-03
   -.330E+02 0.820E+02 -.248E+01   0.602E+02 -.995E+02 0.208E+01   -.271E+02 0.175E+02 0.403E+00   0.216E-03 0.257E-04 -.461E-04
   -.560E+02 0.514E+02 -.177E+01   0.842E+02 -.649E+02 0.271E+01   -.282E+02 0.134E+02 -.942E+00   -.521E-03 0.874E-05 -.258E-03
   -.322E+02 0.799E+02 0.121E+01   0.593E+02 -.972E+02 -.117E+01   -.271E+02 0.172E+02 -.395E-01   0.191E-03 0.180E-03 0.124E-03
   0.548E+02 0.674E+02 -.306E+01   -.562E+02 -.994E+02 0.321E+01   0.140E+01 0.320E+02 -.148E+00   0.850E-04 0.279E-03 -.460E-04
   0.638E+02 0.688E+02 -.911E+01   -.661E+02 -.101E+03 0.925E+01   0.231E+01 0.321E+02 -.143E+00   -.365E-03 0.130E-03 0.550E-03
   0.529E+02 0.641E+02 -.107E+02   -.542E+02 -.960E+02 0.128E+02   0.126E+01 0.320E+02 -.209E+01   -.112E-03 -.248E-03 -.111E-02
   -.518E+02 -.672E+02 0.931E+01   0.531E+02 0.992E+02 -.114E+02   -.132E+01 -.320E+02 0.208E+01   0.361E-04 0.110E-03 -.156E-04
   -.409E+02 -.669E+02 0.250E+02   0.412E+02 0.989E+02 -.305E+02   -.289E+00 -.320E+02 0.548E+01   -.686E-03 -.421E-03 0.836E-03
   -.547E+02 -.687E+02 0.109E+02   0.561E+02 0.101E+03 -.122E+02   -.143E+01 -.321E+02 0.132E+01   0.241E-05 0.282E-03 0.860E-03
   -.597E-01 0.207E+00 0.310E+02   0.232E+00 0.265E+00 -.639E+02   -.175E+00 -.474E+00 0.329E+02   0.158E-03 0.257E-03 0.156E-03
   -.317E+01 -.246E+01 0.198E+02   0.504E+01 0.692E+01 -.527E+02   -.186E+01 -.445E+01 0.329E+02   -.841E-03 -.126E-02 0.889E-03
   0.224E+01 0.267E+01 0.517E+02   -.204E+01 -.195E+01 -.845E+02   -.188E+00 -.713E+00 0.328E+02   -.268E-03 -.267E-03 0.210E-02
   -.532E+00 0.477E-01 0.279E+02   0.956E+00 0.807E+00 -.607E+02   -.425E+00 -.854E+00 0.329E+02   0.676E-04 -.442E-04 0.414E-03
   0.399E+02 0.904E+02 0.968E+00   -.504E+02 -.120E+03 -.229E+02   0.106E+02 0.292E+02 0.220E+02   -.165E-03 -.113E-02 -.291E-02
   0.426E+00 -.450E-01 0.354E+02   -.309E+00 0.630E+00 -.682E+02   -.119E+00 -.587E+00 0.329E+02   0.114E-03 0.224E-03 -.850E-04
   0.107E+03 0.465E+02 0.443E+01   -.105E+03 -.473E+02 -.432E+01   -.191E+01 0.810E+00 -.107E+00   0.189E-04 0.109E-03 0.112E-03
   0.100E+03 0.348E+02 -.265E+02   -.984E+02 -.358E+02 0.252E+02   -.188E+01 0.974E+00 0.132E+01   -.316E-03 -.250E-03 0.729E-04
   0.115E+03 0.546E+02 0.206E+02   -.113E+03 -.553E+02 -.197E+02   -.186E+01 0.719E+00 -.891E+00   0.173E-04 0.170E-03 0.237E-03
   -.108E+03 -.483E+02 -.496E+01   0.106E+03 0.491E+02 0.450E+01   0.199E+01 -.754E+00 0.459E+00   -.559E-04 -.431E-04 0.148E-03
   -.121E+03 -.796E+02 -.101E+02   0.118E+03 0.784E+02 0.998E+01   0.309E+01 0.119E+01 0.943E-01   -.325E-04 -.131E-03 -.599E-03
   -.107E+03 -.459E+02 0.179E+02   0.105E+03 0.467E+02 -.174E+02   0.200E+01 -.792E+00 -.561E+00   0.172E-05 0.106E-03 0.251E-03
   -.964E+02 0.691E+02 0.495E+01   0.960E+02 -.670E+02 -.491E+01   0.340E+00 -.208E+01 -.329E-01   -.457E-05 0.115E-03 0.124E-03
   -.957E+02 0.664E+02 -.158E+02   0.955E+02 -.646E+02 0.149E+02   0.243E+00 -.184E+01 0.926E+00   -.104E-03 -.161E-03 0.186E-03
   -.979E+02 0.783E+02 0.278E+02   0.978E+02 -.763E+02 -.270E+02   0.127E+00 -.205E+01 -.756E+00   -.360E-03 -.309E-04 0.171E-03
   0.917E+02 -.702E+02 -.209E+01   -.914E+02 0.681E+02 0.189E+01   -.299E+00 0.212E+01 0.200E+00   -.897E-05 0.531E-05 0.694E-04
   0.108E+03 -.372E+02 -.488E+01   -.106E+03 0.353E+02 0.510E+01   -.222E+01 0.182E+01 -.221E+00   0.285E-03 -.220E-03 -.617E-03
   0.953E+02 -.697E+02 0.137E+02   -.950E+02 0.676E+02 -.131E+02   -.301E+00 0.213E+01 -.556E+00   -.712E-04 0.439E-04 0.222E-03
   -.117E+02 -.118E+03 0.620E+01   0.100E+02 0.117E+03 -.607E+01   0.163E+01 0.135E+01 -.131E+00   0.168E-04 0.898E-04 0.127E-03
   -.997E+01 -.117E+03 -.154E+02   0.852E+01 0.116E+03 0.148E+02   0.145E+01 0.143E+01 0.594E+00   -.851E-04 -.151E-03 0.331E-04
   -.713E+01 -.120E+03 0.356E+02   0.552E+01 0.119E+03 -.346E+02   0.162E+01 0.122E+01 -.104E+01   0.160E-05 -.306E-03 0.227E-03
   0.131E+02 0.112E+03 -.485E+01   -.115E+02 -.111E+03 0.445E+01   -.164E+01 -.129E+01 0.394E+00   0.546E-05 0.696E-05 0.155E-03
   -.547E+02 0.106E+03 -.798E+01   0.534E+02 -.103E+03 0.782E+01   0.125E+01 -.259E+01 0.164E+00   0.211E-03 -.175E-03 -.616E-03
   0.116E+02 0.117E+03 0.125E+02   -.992E+01 -.116E+03 -.121E+02   -.164E+01 -.129E+01 -.461E+00   0.607E-04 0.198E-04 0.180E-03
   0.647E+01 0.555E+01 -.709E+02   -.628E+01 -.545E+01 0.703E+02   -.192E+00 -.103E+00 0.522E+00   0.445E-04 0.755E-04 0.128E-03
   -.637E+01 -.164E+02 -.295E+02   0.609E+01 0.160E+02 0.305E+02   0.283E+00 0.441E+00 -.992E+00   -.281E-03 0.332E-03 -.307E-03
   0.280E+01 -.855E+00 -.449E+02   -.274E+01 0.825E+00 0.453E+02   -.566E-01 0.249E-01 -.429E+00   0.709E-04 0.467E-04 0.164E-03
   -.538E+00 0.929E+01 0.364E+02   0.651E+00 -.910E+01 -.372E+02   -.111E+00 -.190E+00 0.819E+00   -.209E-04 0.255E-03 0.451E-04
   0.974E+00 -.418E+01 0.649E+02   -.135E+01 0.434E+01 -.640E+02   0.376E+00 -.159E+00 -.878E+00   0.120E-03 -.788E-04 -.225E-03
   -.195E+01 -.377E+00 0.587E+02   0.192E+01 0.388E+00 -.586E+02   0.278E-01 -.116E-01 -.152E+00   0.719E-04 -.783E-04 0.210E-03
   0.376E+01 -.678E+00 -.599E+02   -.367E+01 0.648E+00 0.598E+02   -.974E-01 0.264E-01 0.169E+00   0.533E-04 0.217E-04 0.877E-04
   0.113E+02 -.150E+02 -.635E+02   -.114E+02 0.149E+02 0.628E+02   0.198E+00 0.188E+00 0.749E+00   -.311E-04 0.803E-04 -.275E-03
   0.433E+01 -.307E+01 -.378E+02   -.429E+01 0.304E+01 0.386E+02   -.357E-01 0.196E-01 -.833E+00   -.913E-04 0.284E-03 0.156E-03
   -.338E+01 0.391E+01 0.444E+02   0.336E+01 -.386E+01 -.449E+02   0.211E-01 -.531E-01 0.436E+00   0.317E-04 -.153E-04 0.910E-04
   -.255E+01 0.218E+02 0.309E+02   0.280E+01 -.217E+02 -.318E+02   -.241E+00 -.789E-01 0.933E+00   0.365E-05 0.859E-04 -.312E-03
   -.532E+01 -.274E+01 0.698E+02   0.516E+01 0.273E+01 -.693E+02   0.157E+00 0.135E-01 -.535E+00   0.169E-03 -.163E-03 0.218E-03
   0.102E+02 0.415E+02 0.222E+01   -.112E+02 -.407E+02 -.204E+01   0.102E+01 -.748E+00 -.178E+00   0.149E-03 0.160E-03 0.569E-04
   0.127E+02 0.393E+02 0.450E+01   -.137E+02 -.387E+02 -.460E+01   0.972E+00 -.658E+00 0.102E+00   0.264E-04 -.178E-03 0.406E-04
   0.841E+01 0.456E+02 0.341E+01   -.936E+01 -.449E+02 -.290E+01   0.955E+00 -.759E+00 -.516E+00   0.142E-03 -.769E-05 0.100E-03
   -.755E+01 -.426E+02 -.106E+01   0.853E+01 0.417E+02 0.863E+00   -.983E+00 0.818E+00 0.193E+00   0.118E-03 0.987E-04 0.625E-04
   -.174E+02 -.295E+02 -.718E+01   0.192E+02 0.285E+02 0.701E+01   -.185E+01 0.101E+01 0.177E+00   -.214E-04 -.123E-03 -.234E-03
   -.101E+02 -.406E+02 0.292E+01   0.112E+02 0.398E+02 -.251E+01   -.103E+01 0.790E+00 -.407E+00   0.138E-03 0.108E-03 0.954E-04
   -.411E+02 -.129E+02 0.178E+01   0.409E+02 0.117E+02 -.167E+01   0.158E+00 0.125E+01 -.104E+00   0.116E-03 0.744E-04 0.309E-04
   -.431E+02 -.172E+02 0.169E+01   0.428E+02 0.158E+02 -.219E+01   0.290E+00 0.133E+01 0.503E+00   -.314E-04 0.894E-04 0.155E-04
   -.441E+02 -.125E+02 0.887E+00   0.438E+02 0.115E+02 -.262E+00   0.266E+00 0.103E+01 -.624E+00   -.680E-04 0.763E-04 -.150E-04
   0.399E+02 0.132E+02 -.445E+00   -.397E+02 -.120E+02 0.487E+00   -.208E+00 -.126E+01 -.407E-01   0.163E-03 0.150E-04 0.494E-04
   0.454E+02 -.391E+01 -.193E+01   -.455E+02 0.599E+01 0.205E+01   0.791E-01 -.208E+01 -.114E+00   -.814E-04 0.161E-03 -.152E-03
   0.410E+02 0.128E+02 0.275E+01   -.408E+02 -.115E+02 -.238E+01   -.188E+00 -.135E+01 -.376E+00   0.506E-04 0.629E-04 0.177E-03
   0.313E+02 -.285E+02 0.167E+00   -.301E+02 0.290E+02 0.423E-02   -.113E+01 -.528E+00 -.171E+00   0.376E-04 0.124E-03 0.931E-04
   0.323E+02 -.295E+02 -.639E+01   -.315E+02 0.298E+02 0.608E+01   -.817E+00 -.350E+00 0.307E+00   0.552E-07 0.554E-04 0.661E-04
   0.295E+02 -.359E+02 0.304E+01   -.284E+02 0.365E+02 -.234E+01   -.115E+01 -.509E+00 -.699E+00   0.114E-05 -.156E-03 0.851E-04
   -.301E+02 0.280E+02 0.138E+01   0.289E+02 -.285E+02 -.157E+01   0.120E+01 0.552E+00 0.181E+00   0.197E-04 0.714E-04 0.431E-04
   -.165E+02 0.153E+02 0.113E+02   0.163E+02 -.155E+02 -.912E+01   0.134E+00 0.182E+00 -.216E+01   -.367E-03 -.512E-03 -.495E-03
   -.319E+02 0.282E+02 0.353E+01   0.307E+02 -.286E+02 -.312E+01   0.120E+01 0.437E+00 -.409E+00   0.882E-05 0.173E-03 0.110E-03
   0.768E+00 0.160E+01 -.747E+02   -.871E+00 -.177E+01 0.825E+02   0.104E+00 0.179E+00 -.786E+01   -.468E-05 -.335E-05 0.153E-04
   0.135E+01 -.144E+01 -.777E+02   -.103E+01 0.277E+01 0.857E+02   -.326E+00 -.134E+01 -.799E+01   -.427E-05 -.300E-04 -.967E-04
   0.147E+00 0.861E+00 -.749E+02   -.169E+00 -.988E+00 0.828E+02   0.199E-01 0.122E+00 -.785E+01   -.624E-06 0.116E-04 0.309E-05
   0.313E+00 0.884E+00 -.751E+02   -.356E+00 -.987E+00 0.830E+02   0.414E-01 0.998E-01 -.785E+01   0.263E-05 0.139E-04 0.613E-05
   -.783E+01 -.120E+02 0.245E+02   0.941E+01 0.161E+02 -.271E+02   -.158E+01 -.410E+01 0.268E+01   -.770E-05 -.134E-04 -.182E-03
   0.534E+00 0.173E+01 -.735E+02   -.579E+00 -.195E+01 0.813E+02   0.473E-01 0.218E+00 -.783E+01   -.132E-04 -.664E-05 0.116E-03
   0.353E+01 0.885E+01 -.751E+02   -.397E+01 -.987E+01 0.830E+02   0.457E+00 0.105E+01 -.784E+01   -.438E-04 -.450E-04 -.278E-04
 -----------------------------------------------------------------------------------------------
   -.653E+01 -.148E+02 -.141E+03   -.124E-12 0.465E-12 -.995E-13   0.653E+01 0.148E+02 0.141E+03   0.158E-02 0.176E-02 0.430E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83372      0.69845      0.43128        -0.003885     -0.003447     -0.000045
      2.74579      0.64249      7.37628         0.004713      0.005190     -0.002394
      2.83240      0.68159     14.24713        -0.002872      0.002008     -0.001007
      1.89539      7.52812      6.37943        -0.000955     -0.001281      0.000832
      2.09730      7.57855     13.25469         0.002119      0.002183     -0.001778
      1.90485      7.54869     20.20762         0.000733     -0.003160     -0.000780
      7.56701      2.12099      0.44636        -0.001006     -0.002639      0.000247
      7.65367      2.09122      7.38814        -0.005747      0.001589     -0.004110
      7.49636      2.13265     14.28382         0.005546      0.000151      0.000487
     -2.69936      6.12320      6.36458        -0.003331     -0.000100      0.000178
     -2.90037      6.21680     13.22021        -0.003730     -0.001726     -0.002345
     -2.73040      6.13686     20.19204        -0.003684     -0.002539     -0.001440
      3.94582      5.44611      0.41498        -0.001548     -0.004505     -0.002259
      3.93429      5.37463      7.32488         0.000455      0.007847      0.001184
      3.91706      5.32421     14.18424        -0.001783     -0.006820     -0.004979
      0.83161      2.92978      6.41155        -0.001173     -0.002166     -0.001317
      0.81857      2.89066     13.39884         0.012125      0.023188      0.007394
      0.83521      2.90795     20.23200        -0.000283      0.003028      0.001415
      1.92089      7.60456      3.88245        -0.001803     -0.003314     -0.000038
      1.94311      7.55142     10.77104        -0.002950      0.001120     -0.001282
      1.90918      7.58285     17.70531        -0.004620     -0.001553     -0.001073
      2.93028      0.72874      2.93315        -0.000499     -0.002503     -0.000461
      3.00644      0.71639      9.87289        -0.001574      0.001138     -0.001355
      2.91083      0.67636     16.74876         0.002429     -0.000323     -0.000548
     -2.72407      6.15322      3.86323        -0.003489     -0.001082      0.000138
     -2.75056      6.16585     10.74057         0.001634     -0.001387     -0.000479
     -2.73545      6.14848     17.68962         0.001532     -0.001120     -0.001404
      7.45598      2.16189      2.94485        -0.003235     -0.001703     -0.000366
      7.36517      2.16547      9.86934         0.003271     -0.002071     -0.003810
      7.44414      2.14898     16.78231        -0.002662     -0.002220      0.000601
      0.82641      2.73422      3.91445        -0.000585      0.000915     -0.001446
      0.76359      2.43499     10.96299        -0.000488     -0.001073      0.009105
      0.81514      2.78658     17.73569        -0.001038     -0.008498      0.002737
      3.96331      5.43842      2.91680        -0.001549     -0.000629     -0.001656
      3.96627      5.38221      9.83346         0.000430      0.000359      0.000071
      3.95427      5.49323     16.69467         0.002395      0.013016     -0.005771
     -0.84025      4.03474      1.70197        -0.002177     -0.002022      0.000765
     -0.82505      4.00455      8.69127         0.003137     -0.003436     -0.001408
     -0.87157      4.02714     15.53272         0.000281     -0.000383      0.004875
      5.62797      4.25470      5.10143        -0.001078     -0.001475      0.000823
      5.68628      4.17511     11.98910         0.008219     -0.006306     -0.002246
      5.61499      4.25250     18.92978        -0.001509     -0.001672     -0.004147
      1.71496      5.53364      1.67856        -0.001680     -0.002658     -0.001015
      1.71420      5.53858      8.59726        -0.001117     -0.002784      0.000067
      1.70752      5.50574     15.47654         0.001450      0.002434     -0.000081
      3.06394      2.74463      5.14338        -0.000718     -0.000948     -0.000514
      3.04497      2.65587     12.08384         0.003108      0.005561     -0.000816
      3.06479      2.74340     18.95371        -0.000485     -0.002843      0.000734
     -0.85593      7.00156      1.65503        -0.002789     -0.003391     -0.000475
     -0.82748      6.99563      8.55928        -0.004057     -0.000560     -0.001152
     -0.87253      6.96131     15.44686        -0.003745     -0.000260     -0.003902
      5.66371      1.29266      5.17019        -0.002203     -0.003364     -0.001154
      5.66078      1.24250     12.06596        -0.000740      0.001659      0.000172
      5.64178      1.27736     18.97736        -0.001030     -0.002008      0.002396
      5.03441      1.03962      1.61440        -0.001896     -0.003398     -0.002469
      5.01375      1.05052      8.43903         0.002327     -0.002910      0.003672
      5.02603      0.99983     15.43623        -0.000084     -0.002016     -0.005085
     -0.24988      7.26055      5.12149        -0.001191     -0.003249      0.000496
     -0.12850      7.17445     12.13394        -0.000175      0.001427      0.002859
     -0.24726      7.23930     18.94977        -0.001636     -0.001572      0.003426
      6.15369      3.84494      1.62778        -0.002253     -0.002340     -0.000803
      6.16520      3.83797      8.47735         0.000589      0.002589      0.002783
      6.12382      3.84988     15.48647         0.000831     -0.001415     -0.000733
     -1.36273      4.42825      5.09825        -0.001525     -0.000206      0.000831
     -1.36725      4.55103     12.07197         0.005095      0.001525      0.000355
     -1.37513      4.43814     18.93468        -0.001274     -0.002146     -0.000390
      3.15984      3.41277      1.67244        -0.001255     -0.002240      0.001071
      3.09775      3.37740      8.61296         0.005086      0.001721     -0.004196
      3.15596      3.38541     15.56325         0.002479      0.002822      0.010125
      1.61654      4.86140      5.03962        -0.000142     -0.000719      0.000873
      1.57277      4.71701     11.85111         0.005859      0.005068     -0.010557
      1.62975      4.87030     18.89230        -0.000523     -0.002533     -0.006269
      0.00747      0.00798      1.90452        -0.001917     -0.002056     -0.000863
      4.74624      8.22814      8.79415         0.006615      0.011103     -0.013725
      4.77196      8.28097     15.72508         0.002343      0.002127     -0.009129
     -0.00160     -0.01087      5.37025        -0.001112      0.000575     -0.000772
      9.64111      0.24336     12.06715         0.000398      0.007755      0.011738
      0.00264      0.00669     19.16870        -0.001584     -0.002093      0.000220
      1.20091      2.07653      1.67231        -0.001372     -0.002178     -0.000247
      1.14270      2.02728      8.53161         0.003899      0.006463      0.000560
      1.20964      2.05614     15.58191         0.001693      0.003100      0.000292
      3.57352      6.19506      5.08699         0.000154     -0.000739     -0.000645
      3.54111      6.06071     12.00350         0.003288      0.006928     -0.002214
      3.58544      6.20121     18.94636        -0.000967     -0.001758     -0.001743
      7.16636      0.00705      1.66150        -0.001793     -0.002560     -0.000043
      7.13374     -0.00848      8.51911         0.004529      0.000242      0.000563
      7.16818     -0.00364     15.53229         0.000581     -0.001185     -0.000816
      2.38439      0.00309      5.09160        -0.000343     -0.001073     -0.000129
      2.64687     -0.02394     12.03482        -0.001573      0.000026     -0.000548
      2.39667     -0.00186     18.96399        -0.001969     -0.001462     -0.000683
     -3.57753      6.20664      1.65005        -0.001415     -0.002110     -0.000676
     -3.58299      6.18542      8.49500        -0.001628      0.002959      0.001769
      5.96631      6.21167     15.50540         0.003202     -0.000450     -0.001948
     -1.19739      2.06144      5.10542        -0.000903      0.000135     -0.001322
      7.94587      2.29407     12.06344        -0.005421      0.001659     -0.001216
     -1.19484      2.07751     18.97931        -0.000861     -0.002140      0.000551
      0.02259      5.48493      6.82296        -0.000640     -0.000824     -0.000068
      0.04533      5.40527     13.81959         0.004560     -0.003296      0.000225
      0.01685      5.49825     20.69207        -0.000894     -0.004970     -0.000429
      4.74510      2.82489      6.79061         0.002648     -0.004584      0.000093
      4.72912      2.77725     13.80633        -0.001709      0.003815      0.000474
      4.76563      2.78513     20.66934        -0.001954     -0.000439     -0.000331
      4.79578      2.73780      3.38448        -0.001590     -0.003311     -0.000254
      4.75517      2.70447     10.24893         0.000809      0.000491     -0.000086
      4.79563      2.71229     17.26594         0.001777     -0.007166     -0.000194
     -0.01446      5.55734      3.36478        -0.000844     -0.002581     -0.000037
     -0.01248      5.59948     10.25967        -0.000017      0.003175     -0.000738
     -0.01705      5.53647     17.23455        -0.001963      0.003487     -0.000382
      3.68097      0.25999      1.65748        -0.002255     -0.002994     -0.000062
      3.67767      0.24841      8.54793         0.000967      0.001249      0.000291
      3.67183      0.22198     15.47791        -0.000393     -0.001076     -0.003243
      1.10881      8.03074      5.13495        -0.001550     -0.001835     -0.000439
      1.20264      7.99329     12.06000        -0.001015     -0.000301      0.000463
      1.10658      8.01887     18.96584        -0.001617     -0.002806      0.001451
      7.50503      3.06257      1.68034        -0.002120     -0.002890      0.000867
      7.50599      3.05018      8.59280         0.001313     -0.001490      0.000547
      7.47062      3.06305     15.53395         0.000733     -0.000414      0.001144
     -2.71032      5.21776      5.10239        -0.003584     -0.001160      0.000899
     -2.76075      5.26996     12.00554         0.001176     -0.000373     -0.001112
     -2.72668      5.22221     18.94082        -0.001287     -0.001827     -0.001756
      3.16044      4.97544      1.67219        -0.001370     -0.002852     -0.000023
      3.14117      4.93966      8.58785         0.002046      0.000857     -0.000046
      3.15325      4.94597     15.49213         0.000717      0.002731     -0.000263
      1.61691      3.30128      5.12041         0.000465     -0.001082     -0.000870
      1.58724      3.17804     12.08733         0.007069      0.010150      0.005371
      1.62226      3.30995     18.95811        -0.001262     -0.002557     -0.000636
     -4.79071      8.23831      6.34793         0.000926      0.004138     -0.002961
      0.13731      0.42867     13.02910        -0.004512     -0.005277      0.017797
     -0.00005     -0.00917     20.14762        -0.002051     -0.004055      0.001006
      0.00224     -0.00500      2.88281        -0.001520     -0.002735     -0.000066
      0.41181      1.11856     11.56906         0.003149      0.011745      0.021084
      4.76586      8.25392     16.70476         0.001474     -0.000764     -0.009435
      4.68960      8.09805      9.75912         0.014404      0.026727      0.021587
 -----------------------------------------------------------------------------------
    total drift:                                0.003412     -0.011912     -0.005243


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74652174 eV

  energy  without entropy=     -941.74652174  energy(sigma->0) =     -941.74652174
 
 d Force =-0.8085407E-03[-0.876E-03,-0.741E-03]  d Energy =-0.8112496E-03 0.271E-05
 d Force =-0.2768348E-01[-0.271E-01,-0.283E-01]  d Ewald  =-0.2768559E-01 0.211E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45480     -2.46009     -0.14987
     -2.46009    -49.72590     -1.29008
     -0.14987     -1.29008    -48.85358
  FORCES: max atom, RMS     0.037253    0.007057
  FORCE total and by dimension    0.081381    0.026727
  Stress total and by dimension   84.986367   49.725900
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.320E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8593
 eigenvalue spectrum of G is  7.9599  0.4964  0.1217


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61488.77 KBytes
  max/ min on nodes  :       5770.84       4784.05

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   11.12: real time   11.18


----------------------------------------- Iteration  111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.4501048E-01  (-0.2377839E+01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8787706 magnetization 

 Broyden mixing:
  rms(total) = 0.93839E-01    rms(broyden)= 0.93167E-01
  rms(prec ) = 0.95759E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.61453736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09571994
  PAW double counting   =    101792.47292216  -101788.69215930
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75782685
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.70151135 eV

  energy without entropy =     -941.70151135  energy(sigma->0) =     -941.70151135


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5511267E-01  (-0.6141934E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8796693 magnetization 

 Broyden mixing:
  rms(total) = 0.44237E-01    rms(broyden)= 0.44076E-01
  rms(prec ) = 0.46186E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9230
  0.9230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.18922015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.06787130
  PAW double counting   =    101805.96716996  -101802.21819202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8038.17862318
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75662402 eV

  energy without entropy =     -941.75662402  energy(sigma->0) =     -941.75662402


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.30

 eigenvalue-minimisations  :  5055
 total energy-change (2. order) : 0.3670245E-02  (-0.1747874E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8774034 magnetization 

 Broyden mixing:
  rms(total) = 0.28656E-01    rms(broyden)= 0.28637E-01
  rms(prec ) = 0.30032E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6573
  1.0421  2.2725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.50127127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.08981445
  PAW double counting   =    101801.57790193  -101797.83617519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.87759377
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75295378 eV

  energy without entropy =     -941.75295378  energy(sigma->0) =     -941.75295378


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4353
 total energy-change (2. order) : 0.7518874E-03  (-0.1244987E-02)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8742901 magnetization 

 Broyden mixing:
  rms(total) = 0.10442E-01    rms(broyden)= 0.10430E-01
  rms(prec ) = 0.11068E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3205
  2.2332  0.8642  0.8642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.82820754
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11218264
  PAW double counting   =    101792.26972477  -101788.52134228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.57892955
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75220189 eV

  energy without entropy =     -941.75220189  energy(sigma->0) =     -941.75220189


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6589
 total energy-change (2. order) : 0.3240371E-03  (-0.7077566E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8738026 magnetization 

 Broyden mixing:
  rms(total) = 0.56672E-02    rms(broyden)= 0.56664E-02
  rms(prec ) = 0.59843E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  2.2988  1.2170  1.2170  0.9167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.74021646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10575126
  PAW double counting   =    101791.91526027  -101788.16189358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.66514941
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75187785 eV

  energy without entropy =     -941.75187785  energy(sigma->0) =     -941.75187785


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.43: real time    1.44

 eigenvalue-minimisations  :  5748
 total energy-change (2. order) : 0.3655819E-05  (-0.8723184E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8742367 magnetization 

 Broyden mixing:
  rms(total) = 0.24209E-02    rms(broyden)= 0.24161E-02
  rms(prec ) = 0.25720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3834
  2.4421  1.0378  1.0378  1.1995  1.1995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.67521382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10043219
  PAW double counting   =    101790.58056969  -101786.81278471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73924761
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75187420 eV

  energy without entropy =     -941.75187420  energy(sigma->0) =     -941.75187420


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.53

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) : 0.7138806E-05  (-0.1763735E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8738272 magnetization 

 Broyden mixing:
  rms(total) = 0.13193E-02    rms(broyden)= 0.13187E-02
  rms(prec ) = 0.13860E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4654
  2.6180  2.0954  1.0102  0.9718  1.0484  1.0484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.71796240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10339110
  PAW double counting   =    101790.73508712  -101786.96554061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70121233
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75186706 eV

  energy without entropy =     -941.75186706  energy(sigma->0) =     -941.75186706


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6185
 total energy-change (2. order) :-0.1011576E-05  (-0.4695249E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8737493 magnetization 

 Broyden mixing:
  rms(total) = 0.20506E-03    rms(broyden)= 0.20466E-03
  rms(prec ) = 0.21771E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3909
  2.6087  2.0136  1.0432  1.0432  1.0470  1.0470  0.9335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.71846827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10307382
  PAW double counting   =    101790.73769233  -101786.95971685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70881918
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75186807 eV

  energy without entropy =     -941.75186807  energy(sigma->0) =     -941.75186807


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.1446868E-05  (-0.1713443E-05)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8737470 magnetization 

 Broyden mixing:
  rms(total) = 0.13310E-03    rms(broyden)= 0.13296E-03
  rms(prec ) = 0.14196E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4403
  2.6778  1.9242  1.9242  1.0443  1.0443  0.8800  0.9481  1.0798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.72025984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10316196
  PAW double counting   =    101790.73768092  -101786.95894872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70787389
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75186952 eV

  energy without entropy =     -941.75186952  energy(sigma->0) =     -941.75186952


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  111(  10)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.71: real time    0.71
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.07: real time    1.08

 eigenvalue-minimisations  :  3654
 total energy-change (2. order) :-0.6086339E-06  (-0.6561380E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8737470 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.27403041
  -Hartree energ DENC   =    -17329.72545780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10344819
  PAW double counting   =    101790.76655990  -101786.98618863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70460185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75187013 eV

  energy without entropy =     -941.75187013  energy(sigma->0) =     -941.75187013


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2359       2 -71.5226       3 -71.6026       4 -71.3381       5 -71.8466
       6 -71.2615       7 -71.2304       8 -71.4942       9 -71.6640      10 -71.3224
      11 -71.7902      12 -71.2461      13 -71.2334      14 -71.5247      15 -71.6305
      16 -71.3445      17 -71.8316      18 -71.2709      19 -71.2860      20 -71.8255
      21 -71.3464      22 -71.2067      23 -71.6010      24 -71.4719      25 -71.3053
      26 -71.8181      27 -71.3327      28 -71.2152      29 -71.6579      30 -71.5070
      31 -71.2886      32 -72.2949      33 -71.3593      34 -71.2024      35 -71.6041
      36 -71.4629      37 -71.4499      38 -71.7991      39 -71.7716      40 -71.5447
      41 -72.1140      42 -71.5342      43 -71.4414      44 -71.7520      45 -71.7893
      46 -71.5553      47 -72.0751      48 -71.5416      49 -71.4527      50 -71.7831
      51 -71.7520      52 -71.5308      53 -72.1436      54 -71.5420      55 -71.4284
      56 -71.7441      57 -71.7365      58 -71.5084      59 -72.1752      60 -71.5116
      61 -71.4249      62 -71.7443      63 -71.7453      64 -71.5142      65 -72.1351
      66 -71.5018      67 -71.4234      68 -71.7604      69 -71.7498      70 -71.5237
      71 -72.1583      72 -71.5151      73 -70.9003      74 -71.2880      75 -71.1999
      76 -70.9963      77 -73.8355      78 -70.9710      79 -44.2965      80 -44.7665
      81 -44.5195      82 -44.4128      83 -45.3007      84 -44.4156      85 -44.3089
      86 -44.5946      87 -44.6088      88 -44.4043      89 -45.0060      90 -44.3749
      91 -44.3061      92 -44.5963      93 -44.6230      94 -44.3907      95 -45.1442
      96 -44.3705      97 -44.8469      98 -45.0334      99 -44.6465     100 -44.6950
     101 -45.0339     102 -44.5736     103 -44.6603     104 -45.1057     105 -44.7805
     106 -44.5654     107 -44.9731     108 -44.7393     109 -86.2652     110 -86.5940
     111 -86.5773     112 -86.3530     113 -86.9233     114 -86.3489     115 -86.2660
     116 -86.6075     117 -86.5988     118 -86.3554     119 -86.8879     120 -86.3406
     121 -86.2606     122 -86.5965     123 -86.5944     124 -86.3642     125 -87.0229
     126 -86.3554     127 -35.7328     128 -37.7492     129 -35.6802     130 -35.6270
     131 -36.4107     132 -35.8935     133 -36.0985
 
 
 
 E-fermi :   2.3144     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4158      2.00000
      2     -36.2912      2.00000
      3     -36.2151      2.00000
      4     -36.1565      2.00000
      5     -36.1517      2.00000
      6     -36.1469      2.00000
      7     -36.0999      2.00000
      8     -35.9544      2.00000
      9     -35.8961      2.00000
     10     -35.8846      2.00000
     11     -35.8572      2.00000
     12     -35.8214      2.00000
     13     -35.7700      2.00000
     14     -35.7584      2.00000
     15     -35.7466      2.00000
     16     -35.7345      2.00000
     17     -35.7242      2.00000
     18     -35.7217      2.00000
     19     -35.6922      2.00000
     20     -35.6850      2.00000
     21     -35.6540      2.00000
     22     -35.5383      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5148      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4336      2.00000
     29     -35.4305      2.00000
     30     -35.4211      2.00000
     31     -18.7916      2.00000
     32     -18.6435      2.00000
     33     -18.6114      2.00000
     34     -18.4084      2.00000
     35     -18.3531      2.00000
     36     -18.3155      2.00000
     37     -18.3043      2.00000
     38     -18.2822      2.00000
     39     -18.2389      2.00000
     40     -18.2243      2.00000
     41     -18.0913      2.00000
     42     -18.0786      2.00000
     43     -18.0398      2.00000
     44     -18.0358      2.00000
     45     -18.0209      2.00000
     46     -18.0129      2.00000
     47     -17.9640      2.00000
     48     -17.8839      2.00000
     49     -17.8823      2.00000
     50     -17.7018      2.00000
     51     -17.6143      2.00000
     52     -17.5705      2.00000
     53     -17.5334      2.00000
     54     -17.5003      2.00000
     55     -17.4598      2.00000
     56     -17.4373      2.00000
     57     -17.4182      2.00000
     58     -17.3655      2.00000
     59     -17.3541      2.00000
     60     -17.3467      2.00000
     61     -17.3007      2.00000
     62     -17.2894      2.00000
     63     -17.2802      2.00000
     64     -17.2644      2.00000
     65     -17.2302      2.00000
     66     -17.1963      2.00000
     67     -17.1885      2.00000
     68     -17.1835      2.00000
     69     -17.1752      2.00000
     70     -17.1699      2.00000
     71     -17.1548      2.00000
     72     -17.1327      2.00000
     73     -17.1076      2.00000
     74     -17.0964      2.00000
     75     -17.0754      2.00000
     76     -17.0594      2.00000
     77     -17.0564      2.00000
     78     -17.0500      2.00000
     79     -17.0491      2.00000
     80     -17.0355      2.00000
     81     -17.0077      2.00000
     82     -17.0035      2.00000
     83     -16.9983      2.00000
     84     -16.9915      2.00000
     85     -16.9735      2.00000
     86     -16.9675      2.00000
     87     -16.9520      2.00000
     88     -16.9496      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9085      2.00000
     92     -16.9015      2.00000
     93     -16.8892      2.00000
     94     -16.8853      2.00000
     95     -16.8809      2.00000
     96     -16.8778      2.00000
     97     -16.8639      2.00000
     98     -16.8470      2.00000
     99     -16.8342      2.00000
    100     -16.8263      2.00000
    101     -16.8226      2.00000
    102     -16.8197      2.00000
    103     -16.8175      2.00000
    104     -16.7883      2.00000
    105     -16.7761      2.00000
    106     -16.7696      2.00000
    107     -16.7629      2.00000
    108     -16.7575      2.00000
    109     -16.7555      2.00000
    110     -16.7303      2.00000
    111     -16.7218      2.00000
    112     -16.7076      2.00000
    113     -16.6924      2.00000
    114     -16.6892      2.00000
    115     -16.6876      2.00000
    116     -16.6777      2.00000
    117     -16.6716      2.00000
    118     -16.6655      2.00000
    119     -16.6625      2.00000
    120     -16.6533      2.00000
    121     -16.6362      2.00000
    122     -16.6313      2.00000
    123     -16.5997      2.00000
    124     -16.5956      2.00000
    125     -16.5725      2.00000
    126     -16.5637      2.00000
    127     -16.5554      2.00000
    128     -16.5521      2.00000
    129     -16.5488      2.00000
    130     -16.5392      2.00000
    131     -16.5368      2.00000
    132     -16.4616      2.00000
    133     -16.4572      2.00000
    134     -16.4419      2.00000
    135     -16.4304      2.00000
    136     -16.4247      2.00000
    137     -16.3969      2.00000
    138     -16.3419      2.00000
    139     -16.3403      2.00000
    140     -15.8834      2.00000
    141     -15.7468      2.00000
    142     -15.7392      2.00000
    143     -15.7144      2.00000
    144     -15.5905      2.00000
    145     -15.5682      2.00000
    146     -15.5332      2.00000
    147     -15.4673      2.00000
    148     -15.4333      2.00000
    149     -15.4069      2.00000
    150     -15.3867      2.00000
    151     -15.3769      2.00000
    152     -15.3684      2.00000
    153     -15.3633      2.00000
    154     -15.3506      2.00000
    155     -15.3063      2.00000
    156     -15.2731      2.00000
    157     -15.2684      2.00000
    158     -15.2249      2.00000
    159     -15.2169      2.00000
    160     -15.2098      2.00000
    161     -15.2028      2.00000
    162     -15.1918      2.00000
    163     -15.1805      2.00000
    164     -15.1759      2.00000
    165     -15.1575      2.00000
    166     -15.1523      2.00000
    167     -15.1450      2.00000
    168     -15.1309      2.00000
    169     -15.1269      2.00000
    170     -15.0926      2.00000
    171     -15.0834      2.00000
    172     -15.0689      2.00000
    173     -15.0584      2.00000
    174     -15.0560      2.00000
    175     -15.0253      2.00000
    176     -14.9782      2.00000
    177     -14.9723      2.00000
    178     -14.9677      2.00000
    179     -14.9573      2.00000
    180     -14.9519      2.00000
    181     -14.9472      2.00000
    182     -14.9346      2.00000
    183     -14.9308      2.00000
    184     -14.9266      2.00000
    185     -14.8911      2.00000
    186     -14.8536      2.00000
    187     -14.8485      2.00000
    188     -14.8378      2.00000
    189     -14.8343      2.00000
    190     -14.8330      2.00000
    191     -14.8116      2.00000
    192     -14.7570      2.00000
    193     -14.7537      2.00000
    194     -14.7458      2.00000
    195     -14.7420      2.00000
    196     -14.5690      2.00000
    197     -14.5390      2.00000
    198     -14.4487      2.00000
    199      -6.5128      2.00000
    200      -5.5336      2.00000
    201      -5.2681      2.00000
    202      -5.2271      2.00000
    203      -5.1545      2.00000
    204      -5.1231      2.00000
    205      -4.9766      2.00000
    206      -4.9539      2.00000
    207      -4.9392      2.00000
    208      -4.9252      2.00000
    209      -4.9139      2.00000
    210      -4.8143      2.00000
    211      -4.7347      2.00000
    212      -4.7282      2.00000
    213      -4.6801      2.00000
    214      -4.6710      2.00000
    215      -4.6421      2.00000
    216      -4.5864      2.00000
    217      -4.5857      2.00000
    218      -3.5822      2.00000
    219      -3.3861      2.00000
    220      -3.3306      2.00000
    221      -3.2351      2.00000
    222      -3.1871      2.00000
    223      -3.0926      2.00000
    224      -3.0848      2.00000
    225      -3.0667      2.00000
    226      -3.0437      2.00000
    227      -3.0238      2.00000
    228      -3.0171      2.00000
    229      -2.9829      2.00000
    230      -2.9316      2.00000
    231      -2.9188      2.00000
    232      -2.8921      2.00000
    233      -2.8763      2.00000
    234      -2.8419      2.00000
    235      -2.8312      2.00000
    236      -2.8286      2.00000
    237      -2.8146      2.00000
    238      -2.8121      2.00000
    239      -2.7891      2.00000
    240      -2.7650      2.00000
    241      -2.7500      2.00000
    242      -2.7445      2.00000
    243      -2.7247      2.00000
    244      -2.7123      2.00000
    245      -2.6622      2.00000
    246      -2.6614      2.00000
    247      -2.6403      2.00000
    248      -2.6331      2.00000
    249      -2.6207      2.00000
    250      -2.6134      2.00000
    251      -2.5994      2.00000
    252      -2.5581      2.00000
    253      -2.5492      2.00000
    254      -2.5287      2.00000
    255      -2.5258      2.00000
    256      -2.5210      2.00000
    257      -2.4709      2.00000
    258      -2.4591      2.00000
    259      -2.4402      2.00000
    260      -2.4364      2.00000
    261      -2.3600      2.00000
    262      -2.3546      2.00000
    263      -2.3485      2.00000
    264      -2.3408      2.00000
    265      -2.3318      2.00000
    266      -2.3183      2.00000
    267      -2.2940      2.00000
    268      -2.2926      2.00000
    269      -2.2902      2.00000
    270      -2.2127      2.00000
    271      -2.1929      2.00000
    272      -2.1900      2.00000
    273      -2.1653      2.00000
    274      -2.1639      2.00000
    275      -2.0864      2.00000
    276      -1.9398      2.00000
    277      -1.6288      2.00000
    278      -1.4552      2.00000
    279      -1.3579      2.00000
    280      -1.2847      2.00000
    281      -1.1421      2.00000
    282      -1.0575      2.00000
    283      -1.0434      2.00000
    284      -0.9987      2.00000
    285      -0.9464      2.00000
    286      -0.8993      2.00000
    287      -0.8951      2.00000
    288      -0.8651      2.00000
    289      -0.8406      2.00000
    290      -0.8251      2.00000
    291      -0.7997      2.00000
    292      -0.7481      2.00000
    293      -0.7263      2.00000
    294      -0.7123      2.00000
    295      -0.7002      2.00000
    296      -0.6762      2.00000
    297      -0.6322      2.00000
    298      -0.6196      2.00000
    299      -0.6062      2.00000
    300      -0.6005      2.00000
    301      -0.5788      2.00000
    302      -0.5743      2.00000
    303      -0.5377      2.00000
    304      -0.5236      2.00000
    305      -0.5175      2.00000
    306      -0.5146      2.00000
    307      -0.4558      2.00000
    308      -0.4446      2.00000
    309      -0.4298      2.00000
    310      -0.4194      2.00000
    311      -0.4062      2.00000
    312      -0.4023      2.00000
    313      -0.3943      2.00000
    314      -0.3842      2.00000
    315      -0.3777      2.00000
    316      -0.3550      2.00000
    317      -0.3071      2.00000
    318      -0.2936      2.00000
    319      -0.2794      2.00000
    320      -0.2752      2.00000
    321      -0.2504      2.00000
    322      -0.2451      2.00000
    323      -0.2375      2.00000
    324      -0.2339      2.00000
    325      -0.1808      2.00000
    326      -0.1780      2.00000
    327      -0.1708      2.00000
    328      -0.1276      2.00000
    329      -0.1175      2.00000
    330      -0.1128      2.00000
    331      -0.1068      2.00000
    332      -0.1016      2.00000
    333      -0.0894      2.00000
    334      -0.0835      2.00000
    335      -0.0342      2.00000
    336      -0.0147      2.00000
    337      -0.0032      2.00000
    338       0.0094      2.00000
    339       0.0950      2.00000
    340       0.1052      2.00000
    341       0.1109      2.00000
    342       0.1241      2.00000
    343       0.1410      2.00000
    344       0.1575      2.00000
    345       0.1967      2.00000
    346       0.2000      2.00000
    347       0.2156      2.00000
    348       0.2231      2.00000
    349       0.2499      2.00000
    350       0.2565      2.00000
    351       0.2665      2.00000
    352       0.2914      2.00000
    353       0.3005      2.00000
    354       0.3172      2.00000
    355       0.3691      2.00000
    356       0.3759      2.00000
    357       0.3978      2.00000
    358       0.4023      2.00000
    359       0.4157      2.00000
    360       0.4296      2.00000
    361       0.4446      2.00000
    362       0.4468      2.00000
    363       0.5165      2.00000
    364       0.5179      2.00000
    365       0.5713      2.00000
    366       0.6491      2.00000
    367       0.6508      2.00000
    368       0.7271      2.00000
    369       0.7772      2.00000
    370       0.8161      2.00000
    371       0.8451      2.00000
    372       0.8798      2.00000
    373       0.8886      2.00000
    374       0.9094      2.00000
    375       0.9512      2.00000
    376       0.9805      2.00000
    377       0.9879      2.00000
    378       1.0068      2.00000
    379       1.0322      2.00000
    380       1.0706      2.00000
    381       1.0964      2.00000
    382       1.1177      2.00000
    383       1.1349      2.00000
    384       1.1411      2.00000
    385       1.1579      2.00000
    386       1.1634      2.00000
    387       1.2164      2.00000
    388       1.2235      2.00000
    389       1.2343      2.00000
    390       1.2433      2.00000
    391       1.2592      2.00000
    392       1.2680      2.00000
    393       1.2763      2.00000
    394       1.2824      2.00000
    395       1.3274      2.00000
    396       1.3379      2.00000
    397       1.3787      2.00000
    398       1.3928      2.00000
    399       1.4231      2.00000
    400       1.4394      2.00000
    401       1.4465      2.00000
    402       1.4577      2.00000
    403       1.4634      2.00000
    404       1.4692      2.00000
    405       1.4800      2.00000
    406       1.4988      2.00000
    407       1.5053      2.00000
    408       1.5392      2.00000
    409       1.5519      2.00000
    410       1.5574      2.00000
    411       1.5770      2.00000
    412       1.5827      2.00000
    413       1.6014      2.00000
    414       1.6101      2.00000
    415       1.6495      2.00000
    416       1.6513      2.00000
    417       1.6640      2.00000
    418       1.6893      2.00000
    419       1.7155      2.00000
    420       1.7449      2.00000
    421       1.7512      2.00000
    422       1.7859      2.00000
    423       1.8076      2.00000
    424       1.8117      2.00000
    425       1.8346      2.00000
    426       1.8795      2.00000
    427       1.9106      2.00000
    428       1.9160      2.00000
    429       1.9248      2.00000
    430       1.9914      2.00000
    431       1.9929      2.00000
    432       2.0134      2.00000
    433       6.8251      0.00000
    434       7.6253      0.00000
    435       7.7342      0.00000
    436       8.0534      0.00000
    437       8.1452      0.00000
    438       8.1931      0.00000
    439       8.2229      0.00000
    440       8.4041      0.00000
    441       8.4550      0.00000
    442       8.5015      0.00000
    443       8.5265      0.00000
    444       8.5578      0.00000
    445       8.5680      0.00000
    446       8.5742      0.00000
    447       8.6101      0.00000
    448       8.6640      0.00000
    449       8.6784      0.00000
    450       8.7062      0.00000
    451       8.7129      0.00000
    452       8.7496      0.00000
    453       8.7665      0.00000
    454       8.7735      0.00000
    455       8.8383      0.00000
    456       8.8432      0.00000
    457       8.8579      0.00000
    458       8.8629      0.00000
    459       8.9018      0.00000
    460       8.9305      0.00000
    461       8.9385      0.00000
    462       8.9517      0.00000
    463       8.9601      0.00000
    464       8.9782      0.00000
    465       8.9856      0.00000
    466       8.9984      0.00000
    467       9.0426      0.00000
    468       9.0740      0.00000
    469       9.1149      0.00000
    470       9.1244      0.00000
    471       9.1414      0.00000
    472       9.1706      0.00000
    473       9.1813      0.00000
    474       9.2048      0.00000
    475       9.2202      0.00000
    476       9.2366      0.00000
    477       9.2669      0.00000
    478       9.2746      0.00000
    479       9.2887      0.00000
    480       9.3089      0.00000
    481       9.3144      0.00000
    482       9.3213      0.00000
    483       9.3318      0.00000
    484       9.3503      0.00000
    485       9.3659      0.00000
    486       9.3879      0.00000
    487       9.4009      0.00000
    488       9.4248      0.00000
    489       9.4451      0.00000
    490       9.4538      0.00000
    491       9.4633      0.00000
    492       9.4785      0.00000
    493       9.4907      0.00000
    494       9.4999      0.00000
    495       9.5130      0.00000
    496       9.5226      0.00000
    497       9.5353      0.00000
    498       9.5512      0.00000
    499       9.5816      0.00000
    500       9.5905      0.00000
    501       9.6005      0.00000
    502       9.6267      0.00000
    503       9.6287      0.00000
    504       9.6523      0.00000
    505       9.6647      0.00000
    506       9.6784      0.00000
    507       9.6830      0.00000
    508       9.6965      0.00000
    509       9.7093      0.00000
    510       9.7278      0.00000
    511       9.7369      0.00000
    512       9.7487      0.00000
    513       9.7628      0.00000
    514       9.7812      0.00000
    515       9.8021      0.00000
    516       9.8071      0.00000
    517       9.8159      0.00000
    518       9.8376      0.00000
    519       9.8569      0.00000
    520       9.8621      0.00000
    521       9.8784      0.00000
    522       9.8889      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4158      2.00000
      2     -36.2912      2.00000
      3     -36.2151      2.00000
      4     -36.1565      2.00000
      5     -36.1517      2.00000
      6     -36.1469      2.00000
      7     -36.0999      2.00000
      8     -35.9544      2.00000
      9     -35.8961      2.00000
     10     -35.8846      2.00000
     11     -35.8572      2.00000
     12     -35.8214      2.00000
     13     -35.7700      2.00000
     14     -35.7584      2.00000
     15     -35.7466      2.00000
     16     -35.7345      2.00000
     17     -35.7243      2.00000
     18     -35.7217      2.00000
     19     -35.6922      2.00000
     20     -35.6850      2.00000
     21     -35.6540      2.00000
     22     -35.5384      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5148      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4305      2.00000
     30     -35.4211      2.00000
     31     -18.8152      2.00000
     32     -18.6934      2.00000
     33     -18.5589      2.00000
     34     -18.3714      2.00000
     35     -18.3595      2.00000
     36     -18.3240      2.00000
     37     -18.3154      2.00000
     38     -18.2525      2.00000
     39     -18.2390      2.00000
     40     -18.1949      2.00000
     41     -18.1108      2.00000
     42     -18.1045      2.00000
     43     -18.0451      2.00000
     44     -18.0320      2.00000
     45     -18.0092      2.00000
     46     -17.9922      2.00000
     47     -17.9811      2.00000
     48     -17.9118      2.00000
     49     -17.8511      2.00000
     50     -17.6760      2.00000
     51     -17.6444      2.00000
     52     -17.5402      2.00000
     53     -17.5263      2.00000
     54     -17.5067      2.00000
     55     -17.4787      2.00000
     56     -17.4530      2.00000
     57     -17.3911      2.00000
     58     -17.3717      2.00000
     59     -17.3368      2.00000
     60     -17.3280      2.00000
     61     -17.3157      2.00000
     62     -17.3056      2.00000
     63     -17.2877      2.00000
     64     -17.2315      2.00000
     65     -17.2146      2.00000
     66     -17.2068      2.00000
     67     -17.2013      2.00000
     68     -17.1853      2.00000
     69     -17.1782      2.00000
     70     -17.1663      2.00000
     71     -17.1538      2.00000
     72     -17.1457      2.00000
     73     -17.1217      2.00000
     74     -17.1108      2.00000
     75     -17.0816      2.00000
     76     -17.0696      2.00000
     77     -17.0644      2.00000
     78     -17.0410      2.00000
     79     -17.0385      2.00000
     80     -17.0220      2.00000
     81     -17.0173      2.00000
     82     -17.0097      2.00000
     83     -16.9962      2.00000
     84     -16.9902      2.00000
     85     -16.9805      2.00000
     86     -16.9661      2.00000
     87     -16.9623      2.00000
     88     -16.9563      2.00000
     89     -16.9445      2.00000
     90     -16.9282      2.00000
     91     -16.9198      2.00000
     92     -16.9145      2.00000
     93     -16.8987      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8605      2.00000
     97     -16.8550      2.00000
     98     -16.8476      2.00000
     99     -16.8408      2.00000
    100     -16.8228      2.00000
    101     -16.8183      2.00000
    102     -16.8074      2.00000
    103     -16.8071      2.00000
    104     -16.7918      2.00000
    105     -16.7831      2.00000
    106     -16.7735      2.00000
    107     -16.7596      2.00000
    108     -16.7557      2.00000
    109     -16.7453      2.00000
    110     -16.7412      2.00000
    111     -16.7294      2.00000
    112     -16.7123      2.00000
    113     -16.7060      2.00000
    114     -16.7030      2.00000
    115     -16.6903      2.00000
    116     -16.6887      2.00000
    117     -16.6728      2.00000
    118     -16.6689      2.00000
    119     -16.6480      2.00000
    120     -16.6323      2.00000
    121     -16.6243      2.00000
    122     -16.6200      2.00000
    123     -16.5981      2.00000
    124     -16.5878      2.00000
    125     -16.5796      2.00000
    126     -16.5714      2.00000
    127     -16.5664      2.00000
    128     -16.5534      2.00000
    129     -16.5471      2.00000
    130     -16.5363      2.00000
    131     -16.5281      2.00000
    132     -16.4802      2.00000
    133     -16.4657      2.00000
    134     -16.4346      2.00000
    135     -16.4260      2.00000
    136     -16.4020      2.00000
    137     -16.3944      2.00000
    138     -16.3632      2.00000
    139     -16.3345      2.00000
    140     -15.8709      2.00000
    141     -15.7662      2.00000
    142     -15.7501      2.00000
    143     -15.6724      2.00000
    144     -15.5799      2.00000
    145     -15.5490      2.00000
    146     -15.5259      2.00000
    147     -15.4943      2.00000
    148     -15.4576      2.00000
    149     -15.4059      2.00000
    150     -15.3888      2.00000
    151     -15.3762      2.00000
    152     -15.3681      2.00000
    153     -15.3580      2.00000
    154     -15.3412      2.00000
    155     -15.3020      2.00000
    156     -15.2893      2.00000
    157     -15.2780      2.00000
    158     -15.2447      2.00000
    159     -15.2140      2.00000
    160     -15.2064      2.00000
    161     -15.2005      2.00000
    162     -15.1951      2.00000
    163     -15.1889      2.00000
    164     -15.1795      2.00000
    165     -15.1730      2.00000
    166     -15.1664      2.00000
    167     -15.1495      2.00000
    168     -15.1389      2.00000
    169     -15.1073      2.00000
    170     -15.0946      2.00000
    171     -15.0776      2.00000
    172     -15.0686      2.00000
    173     -15.0489      2.00000
    174     -15.0400      2.00000
    175     -15.0303      2.00000
    176     -15.0072      2.00000
    177     -14.9946      2.00000
    178     -14.9854      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9353      2.00000
    182     -14.9209      2.00000
    183     -14.9099      2.00000
    184     -14.8948      2.00000
    185     -14.8813      2.00000
    186     -14.8669      2.00000
    187     -14.8558      2.00000
    188     -14.8450      2.00000
    189     -14.8266      2.00000
    190     -14.8208      2.00000
    191     -14.7902      2.00000
    192     -14.7655      2.00000
    193     -14.7541      2.00000
    194     -14.7379      2.00000
    195     -14.7225      2.00000
    196     -14.5569      2.00000
    197     -14.5290      2.00000
    198     -14.4516      2.00000
    199      -6.5211      2.00000
    200      -5.4222      2.00000
    201      -5.3348      2.00000
    202      -5.2471      2.00000
    203      -5.0853      2.00000
    204      -5.0782      2.00000
    205      -4.9955      2.00000
    206      -4.9768      2.00000
    207      -4.9534      2.00000
    208      -4.9325      2.00000
    209      -4.8817      2.00000
    210      -4.8019      2.00000
    211      -4.7876      2.00000
    212      -4.7446      2.00000
    213      -4.6971      2.00000
    214      -4.6767      2.00000
    215      -4.6638      2.00000
    216      -4.6006      2.00000
    217      -4.5327      2.00000
    218      -3.7117      2.00000
    219      -3.4753      2.00000
    220      -3.3776      2.00000
    221      -3.2559      2.00000
    222      -3.2065      2.00000
    223      -3.1532      2.00000
    224      -3.1343      2.00000
    225      -3.1093      2.00000
    226      -3.0919      2.00000
    227      -3.0595      2.00000
    228      -3.0142      2.00000
    229      -3.0023      2.00000
    230      -2.9597      2.00000
    231      -2.9578      2.00000
    232      -2.9488      2.00000
    233      -2.9353      2.00000
    234      -2.9000      2.00000
    235      -2.8550      2.00000
    236      -2.8328      2.00000
    237      -2.7921      2.00000
    238      -2.7720      2.00000
    239      -2.7679      2.00000
    240      -2.7367      2.00000
    241      -2.7275      2.00000
    242      -2.7202      2.00000
    243      -2.7028      2.00000
    244      -2.6958      2.00000
    245      -2.6902      2.00000
    246      -2.6684      2.00000
    247      -2.6430      2.00000
    248      -2.6318      2.00000
    249      -2.6223      2.00000
    250      -2.5893      2.00000
    251      -2.5818      2.00000
    252      -2.5782      2.00000
    253      -2.5648      2.00000
    254      -2.5313      2.00000
    255      -2.5110      2.00000
    256      -2.4887      2.00000
    257      -2.4793      2.00000
    258      -2.4430      2.00000
    259      -2.4167      2.00000
    260      -2.3914      2.00000
    261      -2.3875      2.00000
    262      -2.3732      2.00000
    263      -2.3417      2.00000
    264      -2.3325      2.00000
    265      -2.2924      2.00000
    266      -2.2839      2.00000
    267      -2.2510      2.00000
    268      -2.2161      2.00000
    269      -2.1997      2.00000
    270      -2.1861      2.00000
    271      -2.1745      2.00000
    272      -2.1474      2.00000
    273      -2.1201      2.00000
    274      -2.0798      2.00000
    275      -2.0220      2.00000
    276      -1.9419      2.00000
    277      -1.6216      2.00000
    278      -1.4872      2.00000
    279      -1.2249      2.00000
    280      -1.1509      2.00000
    281      -1.0906      2.00000
    282      -1.0367      2.00000
    283      -1.0050      2.00000
    284      -0.9896      2.00000
    285      -0.9590      2.00000
    286      -0.8695      2.00000
    287      -0.8513      2.00000
    288      -0.8385      2.00000
    289      -0.8091      2.00000
    290      -0.7841      2.00000
    291      -0.7704      2.00000
    292      -0.7438      2.00000
    293      -0.7335      2.00000
    294      -0.7207      2.00000
    295      -0.6914      2.00000
    296      -0.6825      2.00000
    297      -0.6758      2.00000
    298      -0.6374      2.00000
    299      -0.6213      2.00000
    300      -0.6074      2.00000
    301      -0.5850      2.00000
    302      -0.5587      2.00000
    303      -0.5508      2.00000
    304      -0.5446      2.00000
    305      -0.5317      2.00000
    306      -0.4895      2.00000
    307      -0.4632      2.00000
    308      -0.4580      2.00000
    309      -0.4464      2.00000
    310      -0.4266      2.00000
    311      -0.4061      2.00000
    312      -0.3802      2.00000
    313      -0.3690      2.00000
    314      -0.3633      2.00000
    315      -0.3448      2.00000
    316      -0.3342      2.00000
    317      -0.3068      2.00000
    318      -0.3016      2.00000
    319      -0.2892      2.00000
    320      -0.2825      2.00000
    321      -0.2617      2.00000
    322      -0.2345      2.00000
    323      -0.2313      2.00000
    324      -0.2242      2.00000
    325      -0.2174      2.00000
    326      -0.1944      2.00000
    327      -0.1810      2.00000
    328      -0.1652      2.00000
    329      -0.1580      2.00000
    330      -0.1330      2.00000
    331      -0.1185      2.00000
    332      -0.1181      2.00000
    333      -0.0865      2.00000
    334      -0.0751      2.00000
    335      -0.0524      2.00000
    336      -0.0258      2.00000
    337       0.0001      2.00000
    338       0.0094      2.00000
    339       0.0305      2.00000
    340       0.0421      2.00000
    341       0.0605      2.00000
    342       0.0757      2.00000
    343       0.0850      2.00000
    344       0.1230      2.00000
    345       0.1519      2.00000
    346       0.1756      2.00000
    347       0.2040      2.00000
    348       0.2130      2.00000
    349       0.2270      2.00000
    350       0.2339      2.00000
    351       0.2578      2.00000
    352       0.2791      2.00000
    353       0.3029      2.00000
    354       0.3304      2.00000
    355       0.3456      2.00000
    356       0.3783      2.00000
    357       0.4105      2.00000
    358       0.4231      2.00000
    359       0.4609      2.00000
    360       0.4753      2.00000
    361       0.4906      2.00000
    362       0.5315      2.00000
    363       0.5476      2.00000
    364       0.5583      2.00000
    365       0.6520      2.00000
    366       0.6703      2.00000
    367       0.6817      2.00000
    368       0.7038      2.00000
    369       0.7217      2.00000
    370       0.7535      2.00000
    371       0.8325      2.00000
    372       0.8583      2.00000
    373       0.9064      2.00000
    374       0.9213      2.00000
    375       0.9739      2.00000
    376       1.0089      2.00000
    377       1.0108      2.00000
    378       1.0471      2.00000
    379       1.0534      2.00000
    380       1.0910      2.00000
    381       1.1064      2.00000
    382       1.1150      2.00000
    383       1.1575      2.00000
    384       1.1648      2.00000
    385       1.1913      2.00000
    386       1.1999      2.00000
    387       1.2198      2.00000
    388       1.2357      2.00000
    389       1.2523      2.00000
    390       1.2660      2.00000
    391       1.2730      2.00000
    392       1.2871      2.00000
    393       1.2908      2.00000
    394       1.3192      2.00000
    395       1.3376      2.00000
    396       1.3469      2.00000
    397       1.3683      2.00000
    398       1.3744      2.00000
    399       1.3984      2.00000
    400       1.4021      2.00000
    401       1.4144      2.00000
    402       1.4324      2.00000
    403       1.4428      2.00000
    404       1.4706      2.00000
    405       1.4735      2.00000
    406       1.4830      2.00000
    407       1.4986      2.00000
    408       1.5100      2.00000
    409       1.5133      2.00000
    410       1.5438      2.00000
    411       1.5523      2.00000
    412       1.5703      2.00000
    413       1.6007      2.00000
    414       1.6138      2.00000
    415       1.6151      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6529      2.00000
    419       1.6940      2.00000
    420       1.6993      2.00000
    421       1.7156      2.00000
    422       1.7467      2.00000
    423       1.7665      2.00000
    424       1.7873      2.00000
    425       1.8016      2.00000
    426       1.8238      2.00000
    427       1.8309      2.00000
    428       1.8785      2.00000
    429       1.9340      2.00000
    430       1.9690      2.00000
    431       1.9921      2.00000
    432       2.0466      2.00000
    433       7.2517      0.00000
    434       7.9456      0.00000
    435       8.0106      0.00000
    436       8.0730      0.00000
    437       8.0798      0.00000
    438       8.1595      0.00000
    439       8.2356      0.00000
    440       8.3504      0.00000
    441       8.4063      0.00000
    442       8.4387      0.00000
    443       8.4749      0.00000
    444       8.5123      0.00000
    445       8.5727      0.00000
    446       8.5944      0.00000
    447       8.6113      0.00000
    448       8.6281      0.00000
    449       8.6643      0.00000
    450       8.6691      0.00000
    451       8.7161      0.00000
    452       8.7434      0.00000
    453       8.7672      0.00000
    454       8.8007      0.00000
    455       8.8166      0.00000
    456       8.8284      0.00000
    457       8.8632      0.00000
    458       8.8853      0.00000
    459       8.9067      0.00000
    460       8.9134      0.00000
    461       8.9510      0.00000
    462       8.9810      0.00000
    463       8.9973      0.00000
    464       9.0047      0.00000
    465       9.0324      0.00000
    466       9.0441      0.00000
    467       9.0726      0.00000
    468       9.0902      0.00000
    469       9.1102      0.00000
    470       9.1248      0.00000
    471       9.1478      0.00000
    472       9.1646      0.00000
    473       9.1774      0.00000
    474       9.2033      0.00000
    475       9.2191      0.00000
    476       9.2299      0.00000
    477       9.2375      0.00000
    478       9.2565      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3009      0.00000
    482       9.3145      0.00000
    483       9.3315      0.00000
    484       9.3390      0.00000
    485       9.3659      0.00000
    486       9.3721      0.00000
    487       9.3978      0.00000
    488       9.4031      0.00000
    489       9.4143      0.00000
    490       9.4213      0.00000
    491       9.4378      0.00000
    492       9.4416      0.00000
    493       9.4640      0.00000
    494       9.4791      0.00000
    495       9.4966      0.00000
    496       9.5109      0.00000
    497       9.5283      0.00000
    498       9.5360      0.00000
    499       9.5519      0.00000
    500       9.5665      0.00000
    501       9.5746      0.00000
    502       9.6015      0.00000
    503       9.6086      0.00000
    504       9.6149      0.00000
    505       9.6245      0.00000
    506       9.6378      0.00000
    507       9.6431      0.00000
    508       9.6598      0.00000
    509       9.6785      0.00000
    510       9.6859      0.00000
    511       9.7063      0.00000
    512       9.7119      0.00000
    513       9.7126      0.00000
    514       9.7331      0.00000
    515       9.7666      0.00000
    516       9.7823      0.00000
    517       9.8064      0.00000
    518       9.8207      0.00000
    519       9.8418      0.00000
    520       9.8514      0.00000
    521       9.8563      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4158      2.00000
      2     -36.2912      2.00000
      3     -36.2151      2.00000
      4     -36.1565      2.00000
      5     -36.1517      2.00000
      6     -36.1469      2.00000
      7     -36.0999      2.00000
      8     -35.9544      2.00000
      9     -35.8961      2.00000
     10     -35.8846      2.00000
     11     -35.8572      2.00000
     12     -35.8214      2.00000
     13     -35.7700      2.00000
     14     -35.7584      2.00000
     15     -35.7466      2.00000
     16     -35.7345      2.00000
     17     -35.7243      2.00000
     18     -35.7217      2.00000
     19     -35.6922      2.00000
     20     -35.6850      2.00000
     21     -35.6540      2.00000
     22     -35.5384      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5148      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4305      2.00000
     30     -35.4211      2.00000
     31     -18.8229      2.00000
     32     -18.6499      2.00000
     33     -18.6001      2.00000
     34     -18.3736      2.00000
     35     -18.3559      2.00000
     36     -18.3248      2.00000
     37     -18.3076      2.00000
     38     -18.2615      2.00000
     39     -18.2257      2.00000
     40     -18.2071      2.00000
     41     -18.1149      2.00000
     42     -18.1031      2.00000
     43     -18.0382      2.00000
     44     -18.0291      2.00000
     45     -18.0165      2.00000
     46     -17.9931      2.00000
     47     -17.9833      2.00000
     48     -17.9141      2.00000
     49     -17.8495      2.00000
     50     -17.6548      2.00000
     51     -17.6291      2.00000
     52     -17.5724      2.00000
     53     -17.5250      2.00000
     54     -17.4882      2.00000
     55     -17.4690      2.00000
     56     -17.4330      2.00000
     57     -17.4199      2.00000
     58     -17.3939      2.00000
     59     -17.3557      2.00000
     60     -17.3302      2.00000
     61     -17.3128      2.00000
     62     -17.2998      2.00000
     63     -17.2683      2.00000
     64     -17.2208      2.00000
     65     -17.2185      2.00000
     66     -17.2120      2.00000
     67     -17.2065      2.00000
     68     -17.1929      2.00000
     69     -17.1830      2.00000
     70     -17.1693      2.00000
     71     -17.1632      2.00000
     72     -17.1320      2.00000
     73     -17.1206      2.00000
     74     -17.1014      2.00000
     75     -17.0782      2.00000
     76     -17.0711      2.00000
     77     -17.0563      2.00000
     78     -17.0452      2.00000
     79     -17.0367      2.00000
     80     -17.0263      2.00000
     81     -17.0141      2.00000
     82     -17.0084      2.00000
     83     -17.0003      2.00000
     84     -16.9855      2.00000
     85     -16.9746      2.00000
     86     -16.9693      2.00000
     87     -16.9649      2.00000
     88     -16.9601      2.00000
     89     -16.9525      2.00000
     90     -16.9375      2.00000
     91     -16.9187      2.00000
     92     -16.9115      2.00000
     93     -16.8938      2.00000
     94     -16.8858      2.00000
     95     -16.8777      2.00000
     96     -16.8651      2.00000
     97     -16.8546      2.00000
     98     -16.8441      2.00000
     99     -16.8423      2.00000
    100     -16.8256      2.00000
    101     -16.8211      2.00000
    102     -16.8126      2.00000
    103     -16.7910      2.00000
    104     -16.7893      2.00000
    105     -16.7841      2.00000
    106     -16.7760      2.00000
    107     -16.7669      2.00000
    108     -16.7547      2.00000
    109     -16.7470      2.00000
    110     -16.7380      2.00000
    111     -16.7348      2.00000
    112     -16.7214      2.00000
    113     -16.7085      2.00000
    114     -16.6959      2.00000
    115     -16.6940      2.00000
    116     -16.6881      2.00000
    117     -16.6793      2.00000
    118     -16.6592      2.00000
    119     -16.6444      2.00000
    120     -16.6346      2.00000
    121     -16.6262      2.00000
    122     -16.6138      2.00000
    123     -16.5933      2.00000
    124     -16.5928      2.00000
    125     -16.5763      2.00000
    126     -16.5682      2.00000
    127     -16.5640      2.00000
    128     -16.5524      2.00000
    129     -16.5462      2.00000
    130     -16.5365      2.00000
    131     -16.5272      2.00000
    132     -16.4893      2.00000
    133     -16.4642      2.00000
    134     -16.4338      2.00000
    135     -16.4294      2.00000
    136     -16.3990      2.00000
    137     -16.3955      2.00000
    138     -16.3611      2.00000
    139     -16.3346      2.00000
    140     -15.8663      2.00000
    141     -15.7613      2.00000
    142     -15.7285      2.00000
    143     -15.6900      2.00000
    144     -15.5977      2.00000
    145     -15.5602      2.00000
    146     -15.5353      2.00000
    147     -15.4952      2.00000
    148     -15.4400      2.00000
    149     -15.4076      2.00000
    150     -15.3934      2.00000
    151     -15.3816      2.00000
    152     -15.3743      2.00000
    153     -15.3485      2.00000
    154     -15.3287      2.00000
    155     -15.3162      2.00000
    156     -15.2865      2.00000
    157     -15.2677      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2127      2.00000
    161     -15.1983      2.00000
    162     -15.1950      2.00000
    163     -15.1833      2.00000
    164     -15.1782      2.00000
    165     -15.1731      2.00000
    166     -15.1621      2.00000
    167     -15.1567      2.00000
    168     -15.1356      2.00000
    169     -15.1091      2.00000
    170     -15.0956      2.00000
    171     -15.0760      2.00000
    172     -15.0683      2.00000
    173     -15.0474      2.00000
    174     -15.0399      2.00000
    175     -15.0264      2.00000
    176     -15.0037      2.00000
    177     -14.9980      2.00000
    178     -14.9895      2.00000
    179     -14.9750      2.00000
    180     -14.9589      2.00000
    181     -14.9331      2.00000
    182     -14.9225      2.00000
    183     -14.9112      2.00000
    184     -14.8916      2.00000
    185     -14.8875      2.00000
    186     -14.8656      2.00000
    187     -14.8548      2.00000
    188     -14.8397      2.00000
    189     -14.8291      2.00000
    190     -14.8207      2.00000
    191     -14.7891      2.00000
    192     -14.7637      2.00000
    193     -14.7566      2.00000
    194     -14.7371      2.00000
    195     -14.7236      2.00000
    196     -14.5573      2.00000
    197     -14.5287      2.00000
    198     -14.4517      2.00000
    199      -6.5189      2.00000
    200      -5.4224      2.00000
    201      -5.3082      2.00000
    202      -5.2884      2.00000
    203      -5.0865      2.00000
    204      -5.0733      2.00000
    205      -4.9870      2.00000
    206      -4.9634      2.00000
    207      -4.9583      2.00000
    208      -4.9370      2.00000
    209      -4.8802      2.00000
    210      -4.7981      2.00000
    211      -4.7885      2.00000
    212      -4.7482      2.00000
    213      -4.7030      2.00000
    214      -4.6736      2.00000
    215      -4.6629      2.00000
    216      -4.6007      2.00000
    217      -4.5334      2.00000
    218      -3.6598      2.00000
    219      -3.4801      2.00000
    220      -3.4003      2.00000
    221      -3.2738      2.00000
    222      -3.2479      2.00000
    223      -3.1943      2.00000
    224      -3.1387      2.00000
    225      -3.0887      2.00000
    226      -3.0656      2.00000
    227      -3.0477      2.00000
    228      -3.0059      2.00000
    229      -2.9842      2.00000
    230      -2.9720      2.00000
    231      -2.9650      2.00000
    232      -2.9560      2.00000
    233      -2.9187      2.00000
    234      -2.9093      2.00000
    235      -2.8599      2.00000
    236      -2.8245      2.00000
    237      -2.7981      2.00000
    238      -2.7896      2.00000
    239      -2.7651      2.00000
    240      -2.7354      2.00000
    241      -2.7273      2.00000
    242      -2.7201      2.00000
    243      -2.7096      2.00000
    244      -2.6981      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6487      2.00000
    248      -2.6211      2.00000
    249      -2.6157      2.00000
    250      -2.5867      2.00000
    251      -2.5718      2.00000
    252      -2.5673      2.00000
    253      -2.5524      2.00000
    254      -2.5361      2.00000
    255      -2.5101      2.00000
    256      -2.4916      2.00000
    257      -2.4751      2.00000
    258      -2.4440      2.00000
    259      -2.4180      2.00000
    260      -2.3887      2.00000
    261      -2.3834      2.00000
    262      -2.3711      2.00000
    263      -2.3424      2.00000
    264      -2.3270      2.00000
    265      -2.3064      2.00000
    266      -2.2798      2.00000
    267      -2.2504      2.00000
    268      -2.2168      2.00000
    269      -2.1961      2.00000
    270      -2.1845      2.00000
    271      -2.1748      2.00000
    272      -2.1429      2.00000
    273      -2.1215      2.00000
    274      -2.0826      2.00000
    275      -2.0189      2.00000
    276      -1.9436      2.00000
    277      -1.6216      2.00000
    278      -1.4460      2.00000
    279      -1.2254      2.00000
    280      -1.1652      2.00000
    281      -1.0985      2.00000
    282      -1.0665      2.00000
    283      -0.9991      2.00000
    284      -0.9878      2.00000
    285      -0.9597      2.00000
    286      -0.8738      2.00000
    287      -0.8529      2.00000
    288      -0.8429      2.00000
    289      -0.8023      2.00000
    290      -0.7893      2.00000
    291      -0.7686      2.00000
    292      -0.7452      2.00000
    293      -0.7392      2.00000
    294      -0.7246      2.00000
    295      -0.6895      2.00000
    296      -0.6739      2.00000
    297      -0.6585      2.00000
    298      -0.6418      2.00000
    299      -0.6322      2.00000
    300      -0.6210      2.00000
    301      -0.5998      2.00000
    302      -0.5605      2.00000
    303      -0.5481      2.00000
    304      -0.5440      2.00000
    305      -0.5380      2.00000
    306      -0.4925      2.00000
    307      -0.4773      2.00000
    308      -0.4504      2.00000
    309      -0.4484      2.00000
    310      -0.4215      2.00000
    311      -0.3906      2.00000
    312      -0.3845      2.00000
    313      -0.3798      2.00000
    314      -0.3629      2.00000
    315      -0.3396      2.00000
    316      -0.3228      2.00000
    317      -0.3071      2.00000
    318      -0.3012      2.00000
    319      -0.2844      2.00000
    320      -0.2789      2.00000
    321      -0.2684      2.00000
    322      -0.2411      2.00000
    323      -0.2361      2.00000
    324      -0.2257      2.00000
    325      -0.2140      2.00000
    326      -0.2040      2.00000
    327      -0.1807      2.00000
    328      -0.1581      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1190      2.00000
    332      -0.1142      2.00000
    333      -0.0834      2.00000
    334      -0.0681      2.00000
    335      -0.0423      2.00000
    336      -0.0158      2.00000
    337      -0.0066      2.00000
    338       0.0136      2.00000
    339       0.0203      2.00000
    340       0.0508      2.00000
    341       0.0644      2.00000
    342       0.0734      2.00000
    343       0.0785      2.00000
    344       0.1369      2.00000
    345       0.1542      2.00000
    346       0.1617      2.00000
    347       0.2031      2.00000
    348       0.2069      2.00000
    349       0.2292      2.00000
    350       0.2439      2.00000
    351       0.2542      2.00000
    352       0.2787      2.00000
    353       0.3042      2.00000
    354       0.3355      2.00000
    355       0.3421      2.00000
    356       0.3842      2.00000
    357       0.4042      2.00000
    358       0.4306      2.00000
    359       0.4502      2.00000
    360       0.4801      2.00000
    361       0.4920      2.00000
    362       0.5197      2.00000
    363       0.5514      2.00000
    364       0.5605      2.00000
    365       0.6533      2.00000
    366       0.6808      2.00000
    367       0.6986      2.00000
    368       0.7096      2.00000
    369       0.7255      2.00000
    370       0.7497      2.00000
    371       0.8290      2.00000
    372       0.8617      2.00000
    373       0.9074      2.00000
    374       0.9523      2.00000
    375       0.9527      2.00000
    376       0.9989      2.00000
    377       1.0069      2.00000
    378       1.0408      2.00000
    379       1.0579      2.00000
    380       1.0895      2.00000
    381       1.1031      2.00000
    382       1.1293      2.00000
    383       1.1404      2.00000
    384       1.1502      2.00000
    385       1.1792      2.00000
    386       1.2158      2.00000
    387       1.2176      2.00000
    388       1.2434      2.00000
    389       1.2471      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2885      2.00000
    393       1.3039      2.00000
    394       1.3260      2.00000
    395       1.3345      2.00000
    396       1.3471      2.00000
    397       1.3730      2.00000
    398       1.3780      2.00000
    399       1.3862      2.00000
    400       1.4138      2.00000
    401       1.4179      2.00000
    402       1.4333      2.00000
    403       1.4451      2.00000
    404       1.4542      2.00000
    405       1.4696      2.00000
    406       1.4847      2.00000
    407       1.4958      2.00000
    408       1.5085      2.00000
    409       1.5208      2.00000
    410       1.5356      2.00000
    411       1.5557      2.00000
    412       1.5802      2.00000
    413       1.5925      2.00000
    414       1.6067      2.00000
    415       1.6224      2.00000
    416       1.6267      2.00000
    417       1.6479      2.00000
    418       1.6634      2.00000
    419       1.6874      2.00000
    420       1.7047      2.00000
    421       1.7212      2.00000
    422       1.7478      2.00000
    423       1.7630      2.00000
    424       1.7882      2.00000
    425       1.8039      2.00000
    426       1.8233      2.00000
    427       1.8331      2.00000
    428       1.8767      2.00000
    429       1.9342      2.00000
    430       1.9691      2.00000
    431       1.9899      2.00000
    432       2.0461      2.00000
    433       7.2589      0.00000
    434       7.8708      0.00000
    435       8.0166      0.00000
    436       8.0902      0.00000
    437       8.1068      0.00000
    438       8.1470      0.00000
    439       8.2915      0.00000
    440       8.3768      0.00000
    441       8.3886      0.00000
    442       8.4396      0.00000
    443       8.4635      0.00000
    444       8.5064      0.00000
    445       8.5350      0.00000
    446       8.5788      0.00000
    447       8.6317      0.00000
    448       8.6444      0.00000
    449       8.6809      0.00000
    450       8.7108      0.00000
    451       8.7418      0.00000
    452       8.7475      0.00000
    453       8.7569      0.00000
    454       8.7765      0.00000
    455       8.8202      0.00000
    456       8.8397      0.00000
    457       8.8699      0.00000
    458       8.8883      0.00000
    459       8.9169      0.00000
    460       8.9198      0.00000
    461       8.9394      0.00000
    462       8.9484      0.00000
    463       8.9898      0.00000
    464       9.0098      0.00000
    465       9.0359      0.00000
    466       9.0366      0.00000
    467       9.0602      0.00000
    468       9.0840      0.00000
    469       9.1070      0.00000
    470       9.1271      0.00000
    471       9.1399      0.00000
    472       9.1455      0.00000
    473       9.1638      0.00000
    474       9.1839      0.00000
    475       9.1964      0.00000
    476       9.2177      0.00000
    477       9.2301      0.00000
    478       9.2520      0.00000
    479       9.2738      0.00000
    480       9.2882      0.00000
    481       9.2980      0.00000
    482       9.3042      0.00000
    483       9.3264      0.00000
    484       9.3423      0.00000
    485       9.3573      0.00000
    486       9.3659      0.00000
    487       9.3820      0.00000
    488       9.3847      0.00000
    489       9.4035      0.00000
    490       9.4213      0.00000
    491       9.4378      0.00000
    492       9.4447      0.00000
    493       9.4669      0.00000
    494       9.4965      0.00000
    495       9.5046      0.00000
    496       9.5219      0.00000
    497       9.5276      0.00000
    498       9.5543      0.00000
    499       9.5557      0.00000
    500       9.5616      0.00000
    501       9.5756      0.00000
    502       9.5896      0.00000
    503       9.5970      0.00000
    504       9.6150      0.00000
    505       9.6263      0.00000
    506       9.6332      0.00000
    507       9.6390      0.00000
    508       9.6511      0.00000
    509       9.6700      0.00000
    510       9.6930      0.00000
    511       9.6934      0.00000
    512       9.7175      0.00000
    513       9.7244      0.00000
    514       9.7419      0.00000
    515       9.7581      0.00000
    516       9.7750      0.00000
    517       9.8152      0.00000
    518       9.8255      0.00000
    519       9.8436      0.00000
    520       9.8586      0.00000
    521       9.8616      0.00000
    522       9.8858      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4158      2.00000
      2     -36.2912      2.00000
      3     -36.2151      2.00000
      4     -36.1565      2.00000
      5     -36.1517      2.00000
      6     -36.1469      2.00000
      7     -36.0999      2.00000
      8     -35.9544      2.00000
      9     -35.8961      2.00000
     10     -35.8846      2.00000
     11     -35.8572      2.00000
     12     -35.8214      2.00000
     13     -35.7700      2.00000
     14     -35.7584      2.00000
     15     -35.7466      2.00000
     16     -35.7345      2.00000
     17     -35.7243      2.00000
     18     -35.7217      2.00000
     19     -35.6922      2.00000
     20     -35.6850      2.00000
     21     -35.6540      2.00000
     22     -35.5384      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5148      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4305      2.00000
     30     -35.4211      2.00000
     31     -18.7990      2.00000
     32     -18.6551      2.00000
     33     -18.6150      2.00000
     34     -18.3785      2.00000
     35     -18.3647      2.00000
     36     -18.3326      2.00000
     37     -18.2945      2.00000
     38     -18.2686      2.00000
     39     -18.2384      2.00000
     40     -18.2049      2.00000
     41     -18.1119      2.00000
     42     -18.1011      2.00000
     43     -18.0411      2.00000
     44     -18.0369      2.00000
     45     -18.0171      2.00000
     46     -17.9954      2.00000
     47     -17.9773      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6706      2.00000
     51     -17.5793      2.00000
     52     -17.5526      2.00000
     53     -17.5288      2.00000
     54     -17.5219      2.00000
     55     -17.4830      2.00000
     56     -17.4122      2.00000
     57     -17.3938      2.00000
     58     -17.3737      2.00000
     59     -17.3493      2.00000
     60     -17.3319      2.00000
     61     -17.3155      2.00000
     62     -17.3135      2.00000
     63     -17.2878      2.00000
     64     -17.2383      2.00000
     65     -17.2143      2.00000
     66     -17.2124      2.00000
     67     -17.2055      2.00000
     68     -17.1911      2.00000
     69     -17.1745      2.00000
     70     -17.1740      2.00000
     71     -17.1607      2.00000
     72     -17.1373      2.00000
     73     -17.1258      2.00000
     74     -17.1114      2.00000
     75     -17.0857      2.00000
     76     -17.0732      2.00000
     77     -17.0642      2.00000
     78     -17.0415      2.00000
     79     -17.0360      2.00000
     80     -17.0215      2.00000
     81     -17.0148      2.00000
     82     -17.0098      2.00000
     83     -16.9982      2.00000
     84     -16.9823      2.00000
     85     -16.9715      2.00000
     86     -16.9653      2.00000
     87     -16.9542      2.00000
     88     -16.9538      2.00000
     89     -16.9461      2.00000
     90     -16.9283      2.00000
     91     -16.9242      2.00000
     92     -16.9156      2.00000
     93     -16.9034      2.00000
     94     -16.8944      2.00000
     95     -16.8843      2.00000
     96     -16.8650      2.00000
     97     -16.8604      2.00000
     98     -16.8481      2.00000
     99     -16.8347      2.00000
    100     -16.8286      2.00000
    101     -16.8215      2.00000
    102     -16.8038      2.00000
    103     -16.7928      2.00000
    104     -16.7866      2.00000
    105     -16.7797      2.00000
    106     -16.7747      2.00000
    107     -16.7688      2.00000
    108     -16.7634      2.00000
    109     -16.7418      2.00000
    110     -16.7339      2.00000
    111     -16.7273      2.00000
    112     -16.7170      2.00000
    113     -16.7075      2.00000
    114     -16.6980      2.00000
    115     -16.6971      2.00000
    116     -16.6783      2.00000
    117     -16.6755      2.00000
    118     -16.6691      2.00000
    119     -16.6491      2.00000
    120     -16.6394      2.00000
    121     -16.6227      2.00000
    122     -16.6149      2.00000
    123     -16.5953      2.00000
    124     -16.5907      2.00000
    125     -16.5831      2.00000
    126     -16.5693      2.00000
    127     -16.5643      2.00000
    128     -16.5494      2.00000
    129     -16.5436      2.00000
    130     -16.5391      2.00000
    131     -16.5309      2.00000
    132     -16.4821      2.00000
    133     -16.4665      2.00000
    134     -16.4303      2.00000
    135     -16.4278      2.00000
    136     -16.3996      2.00000
    137     -16.3984      2.00000
    138     -16.3628      2.00000
    139     -16.3338      2.00000
    140     -15.8880      2.00000
    141     -15.7450      2.00000
    142     -15.7245      2.00000
    143     -15.6818      2.00000
    144     -15.5911      2.00000
    145     -15.5603      2.00000
    146     -15.5495      2.00000
    147     -15.4746      2.00000
    148     -15.4567      2.00000
    149     -15.4113      2.00000
    150     -15.4081      2.00000
    151     -15.3683      2.00000
    152     -15.3594      2.00000
    153     -15.3441      2.00000
    154     -15.3340      2.00000
    155     -15.3210      2.00000
    156     -15.2904      2.00000
    157     -15.2737      2.00000
    158     -15.2401      2.00000
    159     -15.2179      2.00000
    160     -15.2064      2.00000
    161     -15.2007      2.00000
    162     -15.1952      2.00000
    163     -15.1889      2.00000
    164     -15.1748      2.00000
    165     -15.1706      2.00000
    166     -15.1654      2.00000
    167     -15.1613      2.00000
    168     -15.1318      2.00000
    169     -15.1108      2.00000
    170     -15.0925      2.00000
    171     -15.0825      2.00000
    172     -15.0688      2.00000
    173     -15.0474      2.00000
    174     -15.0421      2.00000
    175     -15.0235      2.00000
    176     -15.0071      2.00000
    177     -14.9968      2.00000
    178     -14.9827      2.00000
    179     -14.9770      2.00000
    180     -14.9574      2.00000
    181     -14.9340      2.00000
    182     -14.9211      2.00000
    183     -14.9129      2.00000
    184     -14.8895      2.00000
    185     -14.8860      2.00000
    186     -14.8639      2.00000
    187     -14.8563      2.00000
    188     -14.8459      2.00000
    189     -14.8256      2.00000
    190     -14.8201      2.00000
    191     -14.7899      2.00000
    192     -14.7661      2.00000
    193     -14.7548      2.00000
    194     -14.7382      2.00000
    195     -14.7241      2.00000
    196     -14.5566      2.00000
    197     -14.5281      2.00000
    198     -14.4522      2.00000
    199      -6.5137      2.00000
    200      -5.4332      2.00000
    201      -5.3362      2.00000
    202      -5.2436      2.00000
    203      -5.0825      2.00000
    204      -5.0782      2.00000
    205      -4.9864      2.00000
    206      -4.9725      2.00000
    207      -4.9655      2.00000
    208      -4.9334      2.00000
    209      -4.8775      2.00000
    210      -4.7980      2.00000
    211      -4.7913      2.00000
    212      -4.7470      2.00000
    213      -4.7060      2.00000
    214      -4.6731      2.00000
    215      -4.6596      2.00000
    216      -4.5991      2.00000
    217      -4.5343      2.00000
    218      -3.6587      2.00000
    219      -3.4386      2.00000
    220      -3.3959      2.00000
    221      -3.2755      2.00000
    222      -3.2395      2.00000
    223      -3.1625      2.00000
    224      -3.1058      2.00000
    225      -3.1016      2.00000
    226      -3.0813      2.00000
    227      -3.0784      2.00000
    228      -3.0127      2.00000
    229      -2.9956      2.00000
    230      -2.9774      2.00000
    231      -2.9568      2.00000
    232      -2.9251      2.00000
    233      -2.9169      2.00000
    234      -2.9025      2.00000
    235      -2.8671      2.00000
    236      -2.8279      2.00000
    237      -2.8138      2.00000
    238      -2.7810      2.00000
    239      -2.7602      2.00000
    240      -2.7467      2.00000
    241      -2.7456      2.00000
    242      -2.7234      2.00000
    243      -2.7139      2.00000
    244      -2.7046      2.00000
    245      -2.6949      2.00000
    246      -2.6683      2.00000
    247      -2.6600      2.00000
    248      -2.6303      2.00000
    249      -2.6142      2.00000
    250      -2.5915      2.00000
    251      -2.5797      2.00000
    252      -2.5627      2.00000
    253      -2.5563      2.00000
    254      -2.5503      2.00000
    255      -2.5109      2.00000
    256      -2.4883      2.00000
    257      -2.4766      2.00000
    258      -2.4404      2.00000
    259      -2.4153      2.00000
    260      -2.3981      2.00000
    261      -2.3846      2.00000
    262      -2.3738      2.00000
    263      -2.3392      2.00000
    264      -2.3351      2.00000
    265      -2.2968      2.00000
    266      -2.2816      2.00000
    267      -2.2518      2.00000
    268      -2.2204      2.00000
    269      -2.2015      2.00000
    270      -2.1834      2.00000
    271      -2.1807      2.00000
    272      -2.1462      2.00000
    273      -2.1184      2.00000
    274      -2.0785      2.00000
    275      -2.0166      2.00000
    276      -1.9425      2.00000
    277      -1.6225      2.00000
    278      -1.5155      2.00000
    279      -1.2288      2.00000
    280      -1.1338      2.00000
    281      -1.0916      2.00000
    282      -1.0413      2.00000
    283      -0.9777      2.00000
    284      -0.9670      2.00000
    285      -0.9538      2.00000
    286      -0.9096      2.00000
    287      -0.8696      2.00000
    288      -0.8227      2.00000
    289      -0.8036      2.00000
    290      -0.7879      2.00000
    291      -0.7668      2.00000
    292      -0.7611      2.00000
    293      -0.7224      2.00000
    294      -0.7144      2.00000
    295      -0.6941      2.00000
    296      -0.6825      2.00000
    297      -0.6751      2.00000
    298      -0.6494      2.00000
    299      -0.6287      2.00000
    300      -0.6237      2.00000
    301      -0.6093      2.00000
    302      -0.5570      2.00000
    303      -0.5496      2.00000
    304      -0.5352      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4583      2.00000
    309      -0.4469      2.00000
    310      -0.4241      2.00000
    311      -0.3813      2.00000
    312      -0.3802      2.00000
    313      -0.3757      2.00000
    314      -0.3588      2.00000
    315      -0.3482      2.00000
    316      -0.3212      2.00000
    317      -0.3104      2.00000
    318      -0.2964      2.00000
    319      -0.2882      2.00000
    320      -0.2766      2.00000
    321      -0.2651      2.00000
    322      -0.2503      2.00000
    323      -0.2394      2.00000
    324      -0.2250      2.00000
    325      -0.2149      2.00000
    326      -0.2080      2.00000
    327      -0.1789      2.00000
    328      -0.1657      2.00000
    329      -0.1396      2.00000
    330      -0.1299      2.00000
    331      -0.1232      2.00000
    332      -0.1120      2.00000
    333      -0.0871      2.00000
    334      -0.0633      2.00000
    335      -0.0604      2.00000
    336      -0.0123      2.00000
    337       0.0056      2.00000
    338       0.0105      2.00000
    339       0.0270      2.00000
    340       0.0482      2.00000
    341       0.0751      2.00000
    342       0.0815      2.00000
    343       0.0866      2.00000
    344       0.1195      2.00000
    345       0.1589      2.00000
    346       0.1679      2.00000
    347       0.1994      2.00000
    348       0.2134      2.00000
    349       0.2213      2.00000
    350       0.2413      2.00000
    351       0.2531      2.00000
    352       0.2793      2.00000
    353       0.3015      2.00000
    354       0.3360      2.00000
    355       0.3475      2.00000
    356       0.3846      2.00000
    357       0.4059      2.00000
    358       0.4236      2.00000
    359       0.4556      2.00000
    360       0.4771      2.00000
    361       0.4924      2.00000
    362       0.5276      2.00000
    363       0.5514      2.00000
    364       0.5568      2.00000
    365       0.6497      2.00000
    366       0.6536      2.00000
    367       0.6805      2.00000
    368       0.7065      2.00000
    369       0.7234      2.00000
    370       0.8067      2.00000
    371       0.8229      2.00000
    372       0.8688      2.00000
    373       0.9086      2.00000
    374       0.9186      2.00000
    375       0.9546      2.00000
    376       0.9961      2.00000
    377       1.0232      2.00000
    378       1.0470      2.00000
    379       1.0533      2.00000
    380       1.0753      2.00000
    381       1.0881      2.00000
    382       1.1054      2.00000
    383       1.1459      2.00000
    384       1.1720      2.00000
    385       1.1954      2.00000
    386       1.2080      2.00000
    387       1.2237      2.00000
    388       1.2408      2.00000
    389       1.2480      2.00000
    390       1.2566      2.00000
    391       1.2727      2.00000
    392       1.2819      2.00000
    393       1.2929      2.00000
    394       1.3263      2.00000
    395       1.3394      2.00000
    396       1.3486      2.00000
    397       1.3743      2.00000
    398       1.3922      2.00000
    399       1.3964      2.00000
    400       1.4053      2.00000
    401       1.4171      2.00000
    402       1.4306      2.00000
    403       1.4333      2.00000
    404       1.4643      2.00000
    405       1.4725      2.00000
    406       1.4808      2.00000
    407       1.5094      2.00000
    408       1.5144      2.00000
    409       1.5218      2.00000
    410       1.5339      2.00000
    411       1.5568      2.00000
    412       1.5756      2.00000
    413       1.5987      2.00000
    414       1.6096      2.00000
    415       1.6165      2.00000
    416       1.6250      2.00000
    417       1.6463      2.00000
    418       1.6668      2.00000
    419       1.6924      2.00000
    420       1.6998      2.00000
    421       1.7151      2.00000
    422       1.7385      2.00000
    423       1.7669      2.00000
    424       1.7814      2.00000
    425       1.8054      2.00000
    426       1.8227      2.00000
    427       1.8398      2.00000
    428       1.8717      2.00000
    429       1.9343      2.00000
    430       1.9688      2.00000
    431       1.9922      2.00000
    432       2.0466      2.00000
    433       7.2148      0.00000
    434       7.9355      0.00000
    435       7.9924      0.00000
    436       8.0568      0.00000
    437       8.1222      0.00000
    438       8.1384      0.00000
    439       8.2750      0.00000
    440       8.3350      0.00000
    441       8.4053      0.00000
    442       8.4701      0.00000
    443       8.4857      0.00000
    444       8.5114      0.00000
    445       8.5633      0.00000
    446       8.5984      0.00000
    447       8.6103      0.00000
    448       8.6375      0.00000
    449       8.6657      0.00000
    450       8.6959      0.00000
    451       8.7149      0.00000
    452       8.7392      0.00000
    453       8.7712      0.00000
    454       8.7967      0.00000
    455       8.8258      0.00000
    456       8.8433      0.00000
    457       8.8539      0.00000
    458       8.8778      0.00000
    459       8.8995      0.00000
    460       8.9420      0.00000
    461       8.9578      0.00000
    462       8.9729      0.00000
    463       8.9956      0.00000
    464       9.0159      0.00000
    465       9.0303      0.00000
    466       9.0457      0.00000
    467       9.0548      0.00000
    468       9.0981      0.00000
    469       9.1146      0.00000
    470       9.1413      0.00000
    471       9.1526      0.00000
    472       9.1645      0.00000
    473       9.1864      0.00000
    474       9.1996      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2364      0.00000
    478       9.2415      0.00000
    479       9.2570      0.00000
    480       9.2647      0.00000
    481       9.2952      0.00000
    482       9.3110      0.00000
    483       9.3359      0.00000
    484       9.3443      0.00000
    485       9.3570      0.00000
    486       9.3679      0.00000
    487       9.3751      0.00000
    488       9.3868      0.00000
    489       9.4038      0.00000
    490       9.4089      0.00000
    491       9.4334      0.00000
    492       9.4370      0.00000
    493       9.4649      0.00000
    494       9.4774      0.00000
    495       9.4912      0.00000
    496       9.5217      0.00000
    497       9.5383      0.00000
    498       9.5513      0.00000
    499       9.5678      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5976      0.00000
    503       9.6030      0.00000
    504       9.6148      0.00000
    505       9.6263      0.00000
    506       9.6483      0.00000
    507       9.6585      0.00000
    508       9.6627      0.00000
    509       9.6854      0.00000
    510       9.7004      0.00000
    511       9.7069      0.00000
    512       9.7169      0.00000
    513       9.7223      0.00000
    514       9.7401      0.00000
    515       9.7639      0.00000
    516       9.7799      0.00000
    517       9.7961      0.00000
    518       9.8077      0.00000
    519       9.8255      0.00000
    520       9.8528      0.00000
    521       9.8624      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.36: real time    1.37
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.74028-16754.49268-15823.50915     4.21184     2.23348   -50.99978
  Hartree  5566.11220  5664.93658  6098.67434     3.87146     3.54465   -25.86699
  E(xc)   -4054.09818 -4053.40864 -4049.04263     0.14116    -0.23866    -0.09927
  Local   -1895.17615 -2175.66129 -3465.50940    -4.58401   -10.79325    72.03727
  n-local -2183.73999 -2182.89474 -2200.13768     0.10192     1.07805    -0.88893
  augment  1164.27166  1163.48797  1164.39220    -0.26457     0.14538     0.46531
  Kinetic 15142.02033 15124.40194 15062.31583    -5.78957     2.67846     5.22672
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44693   -49.72738   -48.91301    -2.31178    -1.35188    -0.12567
  in kB     -47.37494   -48.62706   -47.83071    -2.26063    -1.32197    -0.12289
  external pressure =      -47.94 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.375E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   -.852E-04 -.186E-03 0.271E-04
   0.976E+02 0.577E+01 0.983E+02   -.117E+03 0.265E+01 -.125E+03   0.197E+02 -.842E+01 0.267E+02   0.854E-04 0.185E-03 -.677E-04
   0.107E+03 0.752E+01 0.915E+02   -.125E+03 0.275E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.169E-03 0.725E-04 0.217E-03
   -.890E+02 0.394E+01 -.989E+02   0.105E+03 -.152E+02 0.125E+03   -.165E+02 0.113E+02 -.262E+02   -.382E-04 -.197E-04 -.448E-04
   -.113E+03 0.346E+01 -.105E+03   0.132E+03 -.123E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   0.177E-03 0.229E-03 0.162E-03
   -.905E+02 -.692E+00 -.995E+02   0.108E+03 -.993E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.147E-04 -.631E-04 -.145E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.949E+00 0.199E+02 0.265E+02   -.619E-04 -.884E-05 -.270E-04
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.309E+01 0.205E+02 0.273E+02   -.903E-04 0.994E-04 -.477E-04
   -.654E+02 0.896E+02 0.845E+02   0.662E+02 -.110E+03 -.110E+03   -.763E+00 0.201E+02 0.250E+02   0.282E-03 -.237E-05 0.837E-04
   0.402E+02 -.743E+02 -.101E+03   -.392E+02 0.939E+02 0.128E+03   -.101E+01 -.196E+02 -.267E+02   -.730E-04 0.212E-04 -.408E-04
   0.677E+02 -.895E+02 -.103E+03   -.711E+02 0.110E+03 0.130E+03   0.347E+01 -.207E+02 -.274E+02   -.170E-03 0.934E-04 0.193E-03
   0.452E+02 -.744E+02 -.101E+03   -.448E+02 0.941E+02 0.128E+03   -.327E+00 -.197E+02 -.275E+02   -.155E-03 -.334E-04 -.432E-04
   -.417E+02 -.822E+02 0.102E+03   0.584E+02 0.919E+02 -.129E+03   -.168E+02 -.970E+01 0.270E+02   -.206E-04 -.131E-03 -.116E-03
   -.365E+02 -.837E+02 0.996E+02   0.532E+02 0.932E+02 -.127E+03   -.167E+02 -.945E+01 0.279E+02   -.645E-04 0.220E-03 0.891E-04
   -.437E+02 -.920E+02 0.105E+03   0.602E+02 0.100E+03 -.132E+03   -.165E+02 -.794E+01 0.267E+02   0.383E-04 -.185E-03 0.272E-03
   0.416E+02 0.699E+02 -.103E+03   -.587E+02 -.775E+02 0.130E+03   0.171E+02 0.757E+01 -.270E+02   -.115E-04 -.834E-04 0.537E-04
   0.560E+02 0.716E+02 -.974E+02   -.738E+02 -.777E+02 0.127E+03   0.179E+02 0.615E+01 -.291E+02   0.148E-03 0.171E-03 0.200E-03
   0.412E+02 0.756E+02 -.101E+03   -.584E+02 -.840E+02 0.129E+03   0.172E+02 0.835E+01 -.279E+02   -.333E-04 0.126E-03 -.808E-04
   -.912E+02 -.561E+01 0.101E+03   0.108E+03 -.365E+01 -.128E+03   -.171E+02 0.926E+01 0.274E+02   -.393E-04 -.101E-03 -.455E-05
   -.994E+02 -.135E+01 0.995E+02   0.115E+03 -.818E+01 -.128E+03   -.160E+02 0.953E+01 0.288E+02   0.459E-04 0.192E-03 -.894E-04
   -.909E+02 -.166E+01 0.104E+03   0.108E+03 -.795E+01 -.131E+03   -.167E+02 0.961E+01 0.266E+02   -.111E-03 -.440E-04 -.577E-04
   0.855E+02 0.118E+01 -.102E+03   -.101E+03 0.937E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   -.229E-04 -.969E-04 0.375E-04
   0.911E+02 0.212E+01 -.921E+02   -.106E+03 0.849E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.250E-03 0.117E-03 -.929E-04
   0.841E+02 0.683E+01 -.101E+03   -.100E+03 0.299E+01 0.129E+03   0.160E+02 -.982E+01 -.283E+02   0.914E-05 0.709E-04 0.786E-04
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.108E+00 -.199E+02 0.272E+02   -.141E-03 -.344E-04 0.376E-04
   0.576E+02 -.833E+02 0.996E+02   -.576E+02 0.103E+03 -.128E+03   0.178E-01 -.196E+02 0.283E+02   -.116E-04 0.961E-04 -.936E-04
   0.499E+02 -.791E+02 0.103E+03   -.496E+02 0.988E+02 -.130E+03   -.249E+00 -.196E+02 0.265E+02   0.785E-04 -.831E-05 -.829E-06
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.149E+01 0.194E+02 -.272E+02   -.126E-03 -.924E-06 -.781E-05
   -.524E+02 0.813E+02 -.840E+02   0.496E+02 -.101E+03 0.109E+03   0.281E+01 0.197E+02 -.253E+02   0.258E-03 -.338E-04 -.562E-04
   -.504E+02 0.777E+02 -.989E+02   0.496E+02 -.977E+02 0.127E+03   0.806E+00 0.200E+02 -.280E+02   -.107E-03 -.308E-04 -.172E-04
   0.435E+02 0.842E+02 0.998E+02   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.209E-04 0.715E-04 0.696E-04
   0.531E+02 0.638E+02 0.110E+03   -.683E+02 -.733E+02 -.136E+03   0.153E+02 0.952E+01 0.260E+02   -.157E-03 -.196E-03 -.856E-04
   0.474E+02 0.820E+02 0.982E+02   -.647E+02 -.926E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   0.810E-04 -.232E-03 0.713E-04
   -.450E+02 -.767E+02 -.100E+03   0.627E+02 0.861E+02 0.127E+03   -.176E+02 -.948E+01 -.268E+02   0.181E-04 0.441E-04 0.558E-04
   -.499E+02 -.808E+02 -.103E+03   0.680E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   0.816E-04 0.160E-04 -.251E-03
   -.422E+02 -.853E+02 -.980E+02   0.597E+02 0.973E+02 0.125E+03   -.175E+02 -.119E+02 -.273E+02   -.446E-04 0.263E-03 -.980E-04
   -.640E+02 -.239E+02 -.222E+01   0.898E+02 0.431E+02 0.268E+01   -.258E+02 -.192E+02 -.456E+00   0.975E-04 0.663E-04 -.225E-05
   -.732E+02 -.268E+02 -.127E+02   0.992E+02 0.457E+02 0.143E+02   -.260E+02 -.189E+02 -.156E+01   0.174E-03 -.190E-03 -.830E-04
   -.620E+02 -.251E+02 -.125E+01   0.879E+02 0.442E+02 0.194E+01   -.260E+02 -.192E+02 -.689E+00   0.176E-05 -.415E-04 0.210E-03
   0.618E+02 0.239E+02 0.236E+01   -.875E+02 -.429E+02 -.294E+01   0.258E+02 0.190E+02 0.583E+00   0.121E-03 0.695E-04 0.201E-04
   0.742E+02 0.186E+02 0.324E+00   -.977E+02 -.405E+02 -.770E+00   0.235E+02 0.219E+02 0.443E+00   0.328E-03 -.210E-03 -.986E-05
   0.655E+02 0.228E+02 0.444E+01   -.913E+02 -.419E+02 -.465E+01   0.257E+02 0.190E+02 0.204E+00   0.110E-03 0.575E-04 -.182E-03
   0.525E+02 -.418E+02 -.182E+01   -.820E+02 0.545E+02 0.200E+01   0.295E+02 -.127E+02 -.188E+00   0.142E-04 -.156E-03 -.553E-04
   0.536E+02 -.371E+02 -.525E+01   -.831E+02 0.506E+02 0.507E+01   0.295E+02 -.135E+02 0.174E+00   -.849E-04 -.213E-03 -.144E-03
   0.505E+02 -.524E+02 0.378E+00   -.798E+02 0.652E+02 0.272E+00   0.293E+02 -.129E+02 -.649E+00   0.428E-05 0.172E-04 0.132E-03
   -.525E+02 0.453E+02 0.129E+01   0.818E+02 -.580E+02 -.153E+01   -.293E+02 0.127E+02 0.240E+00   -.693E-04 -.102E-03 -.408E-05
   -.582E+02 0.245E+02 0.704E+01   0.888E+02 -.363E+02 -.770E+01   -.306E+02 0.117E+02 0.657E+00   -.264E-03 -.354E-04 0.429E-05
   -.526E+02 0.417E+02 0.356E+01   0.820E+02 -.546E+02 -.359E+01   -.294E+02 0.128E+02 0.236E-01   -.532E-04 -.103E-03 -.857E-04
   0.114E+02 0.667E+02 0.444E+01   -.770E+01 -.986E+02 -.484E+01   -.371E+01 0.319E+02 0.402E+00   -.184E-03 0.642E-04 -.376E-04
   0.124E+02 0.708E+02 0.436E+01   -.823E+01 -.103E+03 -.522E+01   -.422E+01 0.317E+02 0.855E+00   -.202E-03 -.346E-04 -.820E-04
   0.912E+01 0.708E+02 0.127E+02   -.547E+01 -.103E+03 -.134E+02   -.365E+01 0.321E+02 0.740E+00   -.202E-03 0.462E-06 0.117E-03
   -.975E+01 -.688E+02 -.665E+01   0.627E+01 0.101E+03 0.730E+01   0.348E+01 -.320E+02 -.655E+00   -.145E-03 0.640E-04 -.954E-06
   0.155E+02 -.551E+02 -.564E+01   -.231E+02 0.863E+02 0.590E+01   0.756E+01 -.312E+02 -.257E+00   0.141E-03 0.206E-04 0.305E-04
   -.114E+02 -.658E+02 -.407E+01   0.763E+01 0.976E+02 0.490E+01   0.372E+01 -.318E+02 -.835E+00   -.680E-04 0.251E-04 -.812E-04
   -.860E+02 0.132E+02 0.648E+01   0.115E+03 0.154E+01 -.764E+01   -.285E+02 -.148E+02 0.116E+01   0.107E-03 -.178E-04 -.910E-04
   -.845E+02 0.890E+01 0.165E+02   0.113E+03 0.640E+01 -.194E+02   -.282E+02 -.153E+02 0.293E+01   -.539E-04 -.906E-05 -.464E-04
   -.876E+02 0.177E+02 0.719E+01   0.116E+03 -.286E+01 -.804E+01   -.285E+02 -.149E+02 0.849E+00   0.157E-04 0.349E-04 0.115E-03
   0.866E+02 -.132E+02 -.427E+01   -.115E+03 -.149E+01 0.414E+01   0.286E+02 0.147E+02 0.133E+00   0.557E-04 -.129E-04 0.546E-04
   0.674E+02 0.103E+02 -.221E+02   -.937E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.251E+01   -.139E-03 0.118E-03 0.321E-04
   0.854E+02 -.122E+02 0.784E+00   -.114E+03 -.258E+01 -.653E+00   0.285E+02 0.148E+02 -.127E+00   0.624E-04 0.281E-04 -.597E-04
   0.316E+02 -.811E+02 0.509E+01   -.587E+02 0.983E+02 -.612E+01   0.270E+02 -.172E+02 0.103E+01   -.124E-04 -.497E-04 -.681E-04
   0.306E+02 -.801E+02 0.651E+01   -.578E+02 0.974E+02 -.881E+01   0.272E+02 -.173E+02 0.230E+01   0.122E-03 -.156E-04 0.402E-04
   0.325E+02 -.867E+02 0.450E+01   -.598E+02 0.104E+03 -.513E+01   0.273E+02 -.174E+02 0.623E+00   0.602E-06 -.404E-04 0.206E-04
   -.330E+02 0.818E+02 -.251E+01   0.601E+02 -.992E+02 0.213E+01   -.271E+02 0.174E+02 0.388E+00   0.354E-04 -.668E-04 0.450E-04
   -.564E+02 0.514E+02 -.164E+01   0.846E+02 -.648E+02 0.262E+01   -.283E+02 0.134E+02 -.980E+00   -.620E-04 -.597E-04 0.281E-04
   -.324E+02 0.801E+02 0.105E+01   0.594E+02 -.973E+02 -.101E+01   -.271E+02 0.172E+02 -.434E-01   -.753E-04 -.162E-04 -.293E-04
   0.547E+02 0.675E+02 -.339E+01   -.561E+02 -.995E+02 0.359E+01   0.140E+01 0.320E+02 -.199E+00   -.374E-05 0.132E-03 0.116E-04
   0.632E+02 0.685E+02 -.841E+01   -.654E+02 -.101E+03 0.844E+01   0.219E+01 0.321E+02 -.309E-01   -.878E-04 -.187E-03 -.142E-03
   0.521E+02 0.639E+02 -.126E+02   -.534E+02 -.958E+02 0.150E+02   0.124E+01 0.319E+02 -.235E+01   -.116E-04 -.180E-03 0.340E-03
   -.520E+02 -.672E+02 0.899E+01   0.534E+02 0.992E+02 -.110E+02   -.133E+01 -.320E+02 0.205E+01   -.445E-04 -.428E-04 0.218E-04
   -.405E+02 -.665E+02 0.268E+02   0.408E+02 0.986E+02 -.326E+02   -.320E+00 -.320E+02 0.582E+01   0.170E-04 -.557E-03 -.125E-03
   -.547E+02 -.687E+02 0.115E+02   0.561E+02 0.101E+03 -.130E+02   -.143E+01 -.321E+02 0.146E+01   -.821E-05 0.302E-04 -.226E-03
   -.214E-01 0.155E+00 0.309E+02   0.186E+00 0.348E+00 -.638E+02   -.167E+00 -.504E+00 0.329E+02   0.396E-04 -.411E-04 -.137E-05
   -.234E+01 -.722E+00 0.197E+02   0.383E+01 0.439E+01 -.527E+02   -.149E+01 -.366E+01 0.330E+02   0.163E-03 0.142E-03 0.235E-04
   0.231E+01 0.256E+01 0.515E+02   -.208E+01 -.176E+01 -.843E+02   -.228E+00 -.807E+00 0.328E+02   0.439E-04 0.833E-04 -.257E-04
   -.450E+00 0.251E+00 0.277E+02   0.803E+00 0.464E+00 -.606E+02   -.354E+00 -.715E+00 0.329E+02   0.712E-04 0.382E-04 0.435E-04
   0.393E+02 0.896E+02 0.197E+01   -.497E+02 -.118E+03 -.243E+02   0.104E+02 0.286E+02 0.224E+02   0.137E-03 0.329E-03 0.409E-03
   0.466E+00 -.938E-01 0.354E+02   -.328E+00 0.759E+00 -.683E+02   -.140E+00 -.667E+00 0.329E+02   0.533E-04 -.907E-05 -.807E-04
   0.107E+03 0.469E+02 0.425E+01   -.105E+03 -.477E+02 -.414E+01   -.191E+01 0.807E+00 -.109E+00   -.212E-03 -.352E-05 -.135E-04
   0.100E+03 0.347E+02 -.277E+02   -.986E+02 -.357E+02 0.263E+02   -.186E+01 0.999E+00 0.138E+01   0.125E-03 0.305E-03 0.377E-03
   0.115E+03 0.551E+02 0.200E+02   -.113E+03 -.558E+02 -.191E+02   -.185E+01 0.705E+00 -.887E+00   0.894E-04 0.121E-04 -.350E-04
   -.108E+03 -.482E+02 -.491E+01   0.106E+03 0.489E+02 0.447E+01   0.199E+01 -.753E+00 0.445E+00   -.900E-05 0.398E-04 -.215E-03
   -.123E+03 -.806E+02 -.936E+01   0.119E+03 0.794E+02 0.925E+01   0.315E+01 0.120E+01 0.108E+00   0.545E-03 0.624E-03 0.689E-04
   -.107E+03 -.454E+02 0.177E+02   0.105E+03 0.462E+02 -.171E+02   0.199E+01 -.802E+00 -.557E+00   -.135E-03 -.294E-04 -.589E-04
   -.962E+02 0.690E+02 0.471E+01   0.959E+02 -.669E+02 -.468E+01   0.336E+00 -.207E+01 -.293E-01   -.172E-03 0.339E-04 -.336E-04
   -.968E+02 0.674E+02 -.150E+02   0.965E+02 -.655E+02 0.141E+02   0.271E+00 -.187E+01 0.886E+00   0.324E-03 0.834E-04 -.190E-03
   -.977E+02 0.775E+02 0.268E+02   0.975E+02 -.755E+02 -.261E+02   0.136E+00 -.204E+01 -.725E+00   0.150E-03 0.107E-03 0.223E-03
   0.920E+02 -.699E+02 -.241E+01   -.917E+02 0.678E+02 0.220E+01   -.302E+00 0.212E+01 0.209E+00   -.150E-03 0.888E-04 0.647E-04
   0.108E+03 -.375E+02 -.372E+01   -.106E+03 0.357E+02 0.396E+01   -.220E+01 0.182E+01 -.242E+00   -.450E-03 0.832E-04 -.350E-04
   0.955E+02 -.695E+02 0.137E+02   -.952E+02 0.674E+02 -.131E+02   -.296E+00 0.213E+01 -.577E+00   -.837E-04 0.273E-04 -.281E-03
   -.117E+02 -.118E+03 0.612E+01   0.101E+02 0.116E+03 -.599E+01   0.163E+01 0.135E+01 -.137E+00   -.196E-04 -.524E-05 -.137E-03
   -.969E+01 -.118E+03 -.150E+02   0.824E+01 0.116E+03 0.144E+02   0.145E+01 0.144E+01 0.581E+00   0.123E-03 0.240E-03 -.314E-04
   -.672E+01 -.119E+03 0.353E+02   0.512E+01 0.118E+03 -.342E+02   0.160E+01 0.122E+01 -.105E+01   0.157E-03 0.108E-03 -.808E-05
   0.129E+02 0.113E+03 -.471E+01   -.113E+02 -.111E+03 0.433E+01   -.164E+01 -.129E+01 0.387E+00   0.397E-04 0.102E-03 0.122E-03
   -.572E+02 0.106E+03 -.769E+01   0.559E+02 -.103E+03 0.751E+01   0.128E+01 -.255E+01 0.178E+00   0.249E-03 -.344E-04 0.443E-04
   0.116E+02 0.117E+03 0.121E+02   -.994E+01 -.116E+03 -.117E+02   -.165E+01 -.129E+01 -.451E+00   -.496E-04 -.382E-05 -.118E-03
   0.666E+01 0.541E+01 -.711E+02   -.647E+01 -.531E+01 0.706E+02   -.194E+00 -.105E+00 0.539E+00   -.929E-04 -.278E-03 0.586E-05
   -.495E+01 -.182E+02 -.293E+02   0.469E+01 0.177E+02 0.303E+02   0.259E+00 0.502E+00 -.993E+00   -.618E-04 -.313E-03 0.569E-03
   0.279E+01 -.136E+01 -.449E+02   -.274E+01 0.132E+01 0.453E+02   -.482E-01 0.425E-01 -.437E+00   -.578E-04 -.417E-03 -.207E-03
   -.480E+00 0.777E+01 0.364E+02   0.590E+00 -.761E+01 -.372E+02   -.108E+00 -.156E+00 0.833E+00   -.256E-05 -.348E-03 0.696E-04
   0.631E+00 -.327E+01 0.639E+02   -.101E+01 0.346E+01 -.631E+02   0.376E+00 -.192E+00 -.847E+00   0.259E-04 0.102E-03 0.560E-03
   -.220E+01 -.429E+00 0.586E+02   0.216E+01 0.440E+00 -.585E+02   0.383E-01 -.114E-01 -.156E+00   0.136E-03 -.219E-03 -.152E-03
   0.351E+01 -.104E+01 -.598E+02   -.343E+01 0.100E+01 0.597E+02   -.844E-01 0.336E-01 0.161E+00   0.483E-04 -.291E-03 0.248E-04
   0.118E+02 -.147E+02 -.624E+02   -.120E+02 0.145E+02 0.616E+02   0.190E+00 0.176E+00 0.729E+00   -.194E-04 -.449E-04 -.291E-03
   0.437E+01 -.394E+01 -.381E+02   -.434E+01 0.391E+01 0.389E+02   -.289E-01 0.280E-01 -.827E+00   -.245E-04 -.411E-03 -.107E-03
   -.308E+01 0.368E+01 0.444E+02   0.305E+01 -.363E+01 -.449E+02   0.216E-01 -.512E-01 0.434E+00   -.557E-04 -.357E-03 0.283E-04
   -.139E+01 0.217E+02 0.320E+02   0.168E+01 -.216E+02 -.329E+02   -.284E+00 -.712E-01 0.908E+00   -.325E-03 -.449E-04 -.526E-03
   -.554E+01 -.238E+01 0.692E+02   0.538E+01 0.236E+01 -.687E+02   0.160E+00 0.164E-01 -.540E+00   0.961E-05 0.156E-05 0.263E-04
   0.101E+02 0.415E+02 0.219E+01   -.111E+02 -.408E+02 -.201E+01   0.101E+01 -.749E+00 -.174E+00   0.154E-03 0.230E-03 0.588E-04
   0.130E+02 0.396E+02 0.442E+01   -.139E+02 -.389E+02 -.456E+01   0.957E+00 -.665E+00 0.125E+00   -.117E-03 0.290E-04 -.844E-04
   0.837E+01 0.455E+02 0.363E+01   -.932E+01 -.447E+02 -.310E+01   0.946E+00 -.761E+00 -.538E+00   -.429E-04 0.725E-04 0.202E-03
   -.777E+01 -.425E+02 -.106E+01   0.875E+01 0.417E+02 0.871E+00   -.985E+00 0.820E+00 0.185E+00   0.432E-04 0.190E-03 -.138E-04
   -.171E+02 -.294E+02 -.712E+01   0.189E+02 0.284E+02 0.693E+01   -.183E+01 0.100E+01 0.195E+00   0.654E-04 0.981E-04 0.362E-04
   -.103E+02 -.405E+02 0.253E+01   0.113E+02 0.397E+02 -.213E+01   -.104E+01 0.785E+00 -.403E+00   0.669E-04 0.140E-03 -.135E-03
   -.410E+02 -.129E+02 0.169E+01   0.408E+02 0.116E+02 -.159E+01   0.148E+00 0.124E+01 -.962E-01   0.158E-03 0.185E-03 -.309E-04
   -.435E+02 -.174E+02 0.185E+01   0.431E+02 0.161E+02 -.235E+01   0.316E+00 0.133E+01 0.495E+00   0.764E-04 -.224E-04 -.874E-05
   -.440E+02 -.123E+02 0.792E+00   0.437E+02 0.113E+02 -.194E+00   0.269E+00 0.103E+01 -.599E+00   -.183E-04 0.172E-04 0.187E-04
   0.399E+02 0.132E+02 -.525E+00   -.397E+02 -.119E+02 0.556E+00   -.209E+00 -.128E+01 -.330E-01   0.149E-03 0.405E-04 -.253E-04
   0.452E+02 -.438E+01 -.177E+01   -.453E+02 0.645E+01 0.189E+01   0.990E-01 -.206E+01 -.117E+00   -.385E-04 0.414E-04 0.560E-04
   0.412E+02 0.129E+02 0.260E+01   -.410E+02 -.116E+02 -.220E+01   -.195E+00 -.135E+01 -.399E+00   0.797E-04 0.123E-03 0.599E-04
   0.312E+02 -.286E+02 0.762E-01   -.300E+02 0.292E+02 0.101E+00   -.113E+01 -.531E+00 -.177E+00   0.955E-04 0.190E-03 0.408E-04
   0.321E+02 -.294E+02 -.598E+01   -.313E+02 0.298E+02 0.566E+01   -.828E+00 -.388E+00 0.317E+00   -.542E-04 -.100E-03 -.685E-04
   0.289E+02 -.357E+02 0.245E+01   -.278E+02 0.362E+02 -.173E+01   -.115E+01 -.530E+00 -.714E+00   -.432E-04 -.118E-03 0.107E-03
   -.302E+02 0.280E+02 0.131E+01   0.290E+02 -.285E+02 -.149E+01   0.119E+01 0.540E+00 0.183E+00   -.252E-04 0.231E-04 0.639E-04
   -.158E+02 0.165E+02 0.123E+02   0.157E+02 -.166E+02 -.100E+02   0.831E-01 0.838E-01 -.220E+01   -.295E-03 -.549E-03 -.733E-04
   -.319E+02 0.279E+02 0.354E+01   0.307E+02 -.283E+02 -.315E+01   0.119E+01 0.444E+00 -.399E+00   0.264E-05 0.801E-04 -.568E-04
   0.632E+00 0.137E+01 -.748E+02   -.718E+00 -.151E+01 0.827E+02   0.860E-01 0.148E+00 -.786E+01   0.125E-04 0.999E-05 0.111E-06
   0.154E+01 -.905E+00 -.775E+02   -.127E+01 0.212E+01 0.855E+02   -.280E+00 -.122E+01 -.802E+01   0.108E-04 0.300E-04 0.763E-05
   0.181E+00 0.976E+00 -.749E+02   -.207E+00 -.112E+01 0.828E+02   0.239E-01 0.140E+00 -.785E+01   0.902E-05 -.356E-05 -.243E-04
   0.288E+00 0.904E+00 -.751E+02   -.328E+00 -.101E+01 0.830E+02   0.381E-01 0.106E+00 -.786E+01   0.689E-05 -.597E-05 0.506E-05
   -.784E+01 -.117E+02 0.233E+02   0.940E+01 0.157E+02 -.259E+02   -.157E+01 -.404E+01 0.258E+01   0.254E-04 0.792E-04 -.139E-04
   0.612E+00 0.189E+01 -.737E+02   -.665E+00 -.214E+01 0.816E+02   0.544E-01 0.243E+00 -.783E+01   0.569E-05 0.672E-05 -.272E-04
   0.297E+01 0.777E+01 -.753E+02   -.333E+01 -.861E+01 0.831E+02   0.368E+00 0.863E+00 -.784E+01   0.306E-04 0.392E-04 -.227E-06
 -----------------------------------------------------------------------------------------------
   -.688E+01 -.148E+02 -.141E+03   0.888E-13 -.311E-12 0.242E-12   0.689E+01 0.148E+02 0.141E+03   -.114E-03 -.487E-03 0.550E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82961      0.69463      0.43153        -0.004731     -0.002697     -0.002172
      2.75121      0.64817      7.37380         0.003774     -0.000259      0.003980
      2.82929      0.68373     14.24592         0.004064      0.001397      0.004256
      1.89411      7.52692      6.37995        -0.000011     -0.001602      0.001243
      2.09983      7.58079     13.25298        -0.005332      0.001161     -0.006202
      1.90564      7.54522     20.20678         0.002833     -0.003962      0.002995
      7.56591      2.11821      0.44683         0.000234     -0.002551     -0.002135
      7.64730      2.09309      7.38407        -0.003371      0.003291     -0.000981
      7.50241      2.13288     14.28446         0.002763      0.001883      0.004713
     -2.70310      6.12314      6.36489        -0.000612     -0.000499     -0.002032
     -2.90463      6.21523     13.21799        -0.000216     -0.004350     -0.008196
     -2.73438      6.13405     20.19029        -0.002712      0.000046      0.002069
      3.94384      5.44101      0.41309         0.000382     -0.002300     -0.004999
      3.93468      5.38304      7.32632        -0.000021      0.006441      0.000994
      3.91508      5.31679     14.17875        -0.003153     -0.005792      0.001704
      0.83049      2.92746      6.40985        -0.000029     -0.000772     -0.000240
      0.83150      2.91599     13.40828         0.013967      0.014354     -0.002025
      0.83478      2.91118     20.23360        -0.002400      0.001627      0.005655
      1.91892      7.60103      3.88230        -0.001373     -0.002578      0.000293
      1.93988      7.55250     10.76972        -0.000497      0.001785     -0.000529
      1.90405      7.58114     17.70429        -0.002748     -0.002089     -0.002373
      2.92953      0.72620      2.93302        -0.000335     -0.002641     -0.000269
      3.00476      0.71768      9.87166        -0.001587      0.001020      0.001872
      2.91362      0.67591     16.74794         0.004244      0.000150     -0.004033
     -2.72797      6.15189      3.86357        -0.001085     -0.002516      0.002566
     -2.74886      6.16467     10.73969         0.000754      0.000520      0.000056
     -2.73377      6.14723     17.68812         0.001637      0.000519     -0.003812
      7.45245      2.15957      2.94509        -0.000943     -0.001248      0.000078
      7.36864      2.16244      9.86632         0.001615     -0.002655      0.003119
      7.44122      2.14661     16.78298        -0.001888     -0.000910     -0.001525
      0.82585      2.73521      3.91283        -0.002027      0.001350     -0.002250
      0.76437      2.43493     10.97488         0.003794      0.000225      0.017450
      0.81391      2.77727     17.73844        -0.000489     -0.008114      0.001974
      3.96164      5.43772      2.91510         0.000406      0.001337      0.001441
      3.96681      5.38263      9.83383         0.003164      0.005336      0.004730
      3.95678      5.50737     16.68831         0.000025      0.008577     -0.006776
     -0.84293      4.03224      1.70282         0.003686      0.002683      0.000516
     -0.82164      4.00070      8.68985         0.004268      0.003099      0.000590
     -0.87106      4.02697     15.53801        -0.005889     -0.005299      0.002589
      5.62601      4.25247      5.10229         0.006734      0.004906      0.000318
      5.69487      4.16803     11.98663         0.004732     -0.003270     -0.002475
      5.61336      4.25073     18.92527        -0.005282     -0.004432     -0.003326
      1.71336      5.53063      1.67748        -0.006762      0.000061     -0.000729
      1.71369      5.53523      8.59746        -0.004374      0.002895      0.000184
      1.70861      5.50855     15.47636         0.007707     -0.000472      0.000136
      3.06360      2.74345      5.14276        -0.003621      0.000570     -0.000463
      3.04939      2.66176     12.08321         0.008040      0.001309      0.000197
      3.06385      2.74042     18.95448         0.005482     -0.003812      0.001091
     -0.85895      6.99796      1.65454        -0.000299     -0.005179     -0.001185
     -0.83206      6.99541      8.55814        -0.000230     -0.003218      0.000006
     -0.87644      6.96028     15.44255        -0.003290      0.008903     -0.003559
      5.66117      1.28955      5.16886        -0.001290     -0.007474     -0.001689
      5.66005      1.24363     12.06613         0.000214     -0.002026      0.000023
      5.64073      1.27474     18.97993        -0.001106      0.005631      0.001584
      5.03208      1.03586      1.61183         0.001262     -0.000606     -0.001768
      5.01673      1.04767      8.44306        -0.000710     -0.002915      0.003516
      5.02610      0.99763     15.43056        -0.002158     -0.001854     -0.003035
     -0.25120      7.25712      5.12197         0.000019     -0.002735      0.000323
     -0.12915      7.17562     12.13716         0.002730      0.003083     -0.001710
     -0.24924      7.23741     18.95344        -0.003364     -0.002099      0.003152
      6.15137      3.84228      1.62701        -0.000980     -0.001339     -0.001332
      6.16683      3.84005      8.48062        -0.001596      0.003773      0.002015
      6.12449      3.84854     15.48564         0.002717     -0.002744     -0.000694
     -1.36490      4.42824      5.09914         0.001488      0.000040     -0.000174
     -1.36247      4.55316     12.07235         0.000390      0.004022     -0.001688
     -1.37663      4.43594     18.93420         0.003009     -0.004643     -0.000153
      3.15846      3.41001      1.67365        -0.001453     -0.003405      0.000473
      3.10336      3.37891      8.60844         0.002286      0.002587      0.000266
      3.15853      3.38863     15.57416         0.003677      0.007692      0.005591
      1.61647      4.86045      5.04051        -0.000615      0.001224      0.001160
      1.57940      4.72387     11.83972         0.001301      0.003365     -0.007460
      1.62910      4.86721     18.88548         0.000295     -0.000397     -0.004801
      0.00543      0.00582      1.90402        -0.001734     -0.001810     -0.001043
      4.75234      8.23774      8.79661         0.000866      0.000688      0.017816
      4.77452      8.28322     15.71491         0.001655      0.001602     -0.008568
     -0.00279     -0.01025      5.36819        -0.000493      0.000443     -0.005817
      9.64136      0.25135     12.08241         0.001644      0.007571     -0.004743
      0.00092      0.00447     19.16938        -0.001567     -0.002040      0.000961
      1.19937      2.07410      1.67202        -0.000214     -0.002078     -0.000296
      1.14718      2.03476      8.53198         0.004096      0.003440     -0.000153
      1.21158      2.05965     15.58230         0.000738      0.002659      0.002146
      3.57364      6.19433      5.08642         0.000833     -0.000789     -0.000742
      3.54458      6.06818     12.00104         0.000534      0.004184     -0.000727
      3.58442      6.19923     18.94440        -0.000778     -0.001284     -0.000865
      7.16437      0.00413      1.66142        -0.001257     -0.001870     -0.000215
      7.13884     -0.00824      8.51963         0.002770      0.001207     -0.000956
      7.16886     -0.00487     15.53139         0.000786     -0.001694     -0.000322
      2.38397      0.00180      5.09152        -0.000023      0.000181     -0.000040
      2.64512     -0.02380     12.03418        -0.003176      0.001142      0.000583
      2.39446     -0.00343     18.96328        -0.001905     -0.001808      0.000338
     -3.57908      6.20430      1.64931        -0.000950     -0.001888     -0.000895
     -3.58479      6.18873      8.49688        -0.000974      0.002059     -0.000391
      5.96988      6.21119     15.50326         0.003434      0.001006     -0.001386
     -1.19832      2.06162      5.10403        -0.001171     -0.000029     -0.000179
      7.93991      2.29592     12.06204        -0.003935      0.001746     -0.001355
     -1.19584      2.07510     18.97994         0.000301     -0.001810      0.000314
      0.02186      5.48402      6.82281         0.000806     -0.000618     -0.000403
      0.05019      5.40154     13.81977         0.002231     -0.000232      0.000030
      0.01586      5.49273     20.69171        -0.000652     -0.003439     -0.000877
      4.74813      2.81970      6.79073         0.001225     -0.002721     -0.000897
      4.72730      2.78140     13.80678        -0.001155      0.003091      0.000097
      4.76342      2.78466     20.66896        -0.001250      0.000141      0.000394
      4.79396      2.73413      3.38414        -0.001274     -0.002308     -0.000225
      4.75608      2.70503     10.24880         0.001972      0.000895     -0.000913
      4.79756      2.70446     17.26582         0.001179     -0.004219      0.001388
     -0.01546      5.55449      3.36484        -0.000117     -0.001403     -0.000678
     -0.01245      5.60272     10.25874         0.000889      0.001424     -0.000508
     -0.01925      5.54025     17.23421        -0.002348      0.002357     -0.000684
      3.67862      0.25654      1.65658        -0.004480     -0.001962      0.002467
      3.67824      0.24907      8.54778        -0.000004      0.008363     -0.008071
      3.67086      0.22161     15.47463        -0.000852     -0.005274     -0.004853
      1.10737      8.02770      5.13500        -0.003702      0.005210     -0.002814
      1.20176      7.99430     12.06011         0.000995      0.001290      0.006631
      1.10492      8.01639     18.96724        -0.001999     -0.007192     -0.000525
      7.50273      3.06003      1.68041        -0.008047     -0.006385      0.002874
      7.50645      3.04991      8.59150         0.000571     -0.005291     -0.008366
      7.47154      3.06207     15.53529         0.007629      0.005043     -0.000864
     -2.71299      5.21699      5.10317        -0.013032     -0.003797     -0.001323
     -2.75791      5.26835     12.00433         0.004419      0.004126      0.006658
     -2.72804      5.22008     18.93886        -0.001238      0.001414     -0.001858
      3.15884      4.97269      1.67142         0.001191     -0.008482      0.000380
      3.14267      4.94150      8.58737         0.005186     -0.001524     -0.005105
      3.15461      4.94879     15.49192        -0.003823      0.002237      0.000408
      1.61670      3.30032      5.11953         0.004375     -0.003617      0.003213
      1.59341      3.18776     12.08990        -0.009560      0.001186      0.004202
      1.62151      3.30717     18.95747        -0.004958     -0.002721     -0.004716
     -4.78970      8.24289      6.34581         0.000415      0.001802      0.002805
      0.13220      0.42235     13.04697        -0.002811      0.001594      0.025221
     -0.00231     -0.01361     20.14826        -0.001985     -0.004066      0.001591
      0.00057     -0.00801      2.88230        -0.001432     -0.002868      0.000434
      0.41567      1.13258     11.59198        -0.002143      0.000362      0.016244
      4.76748      8.25307     16.69446         0.001895     -0.000432     -0.008196
      4.70668      8.13012      9.76560         0.007288      0.015783     -0.014760
 -----------------------------------------------------------------------------------
    total drift:                                0.005301     -0.007777     -0.000805


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75187013 eV

  energy  without entropy=     -941.75187013  energy(sigma->0) =     -941.75187013
 
 d Force = 0.5362954E-02[ 0.406E-02, 0.666E-02]  d Energy = 0.5348390E-02 0.146E-04
 d Force =-0.2476409E+00[-0.201E+00,-0.294E+00]  d Ewald  =-0.2476016E+00-0.393E-04


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44693     -2.31178     -0.12567
     -2.31178    -49.72738     -1.35188
     -0.12567     -1.35188    -48.91301
  FORCES: max atom, RMS     0.025428    0.006986
  FORCE total and by dimension    0.080564    0.025221
  Stress total and by dimension   85.010440   49.727379
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.313E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=  14.5487
 eigenvalue spectrum of G is 14.5487


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61481.93 KBytes
  max/ min on nodes  :       5770.02       4783.12

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   15.95: real time   16.02


----------------------------------------- Iteration  112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1260202E-01  (-0.4941528E+00)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8747384 magnetization 

 Broyden mixing:
  rms(total) = 0.43583E-01    rms(broyden)= 0.43280E-01
  rms(prec ) = 0.44457E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.64902730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10514960
  PAW double counting   =    101790.78907374  -101787.00784972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73568192
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73926750 eV

  energy without entropy =     -941.73926750  energy(sigma->0) =     -941.73926750


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.09
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1146245E-01  (-0.1280001E-01)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8749804 magnetization 

 Broyden mixing:
  rms(total) = 0.20254E-01    rms(broyden)= 0.20181E-01
  rms(prec ) = 0.21158E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9291
  0.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.54528658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09763917
  PAW double counting   =    101795.46162193  -101791.68635560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.83741699
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75072995 eV

  energy without entropy =     -941.75072995  energy(sigma->0) =     -941.75072995


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.23: real time    0.23
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5021
 total energy-change (2. order) : 0.7703841E-03  (-0.3624957E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8745017 magnetization 

 Broyden mixing:
  rms(total) = 0.13019E-01    rms(broyden)= 0.13010E-01
  rms(prec ) = 0.13652E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6549
  1.0405  2.2693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.63076583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10296159
  PAW double counting   =    101795.19980658  -101791.42587817
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75515185
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74995957 eV

  energy without entropy =     -941.74995957  energy(sigma->0) =     -941.74995957


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4333
 total energy-change (2. order) : 0.1601364E-03  (-0.2581044E-03)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737202 magnetization 

 Broyden mixing:
  rms(total) = 0.47558E-02    rms(broyden)= 0.47501E-02
  rms(prec ) = 0.50405E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3168
  2.2275  0.8614  0.8614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.72261989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10866398
  PAW double counting   =    101794.41843716  -101790.64326001
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.67008879
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74979943 eV

  energy without entropy =     -941.74979943  energy(sigma->0) =     -941.74979943


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.12: real time    1.13
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.54: real time    1.54

 eigenvalue-minimisations  :  6465
 total energy-change (2. order) : 0.6655540E-04  (-0.1420222E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737273 magnetization 

 Broyden mixing:
  rms(total) = 0.25831E-02    rms(broyden)= 0.25827E-02
  rms(prec ) = 0.27274E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4099
  2.2939  1.2137  1.2137  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.69323132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10665379
  PAW double counting   =    101794.38871688  -101790.61246213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69847821
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74973288 eV

  energy without entropy =     -941.74973288  energy(sigma->0) =     -941.74973288


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.00: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.42

 eigenvalue-minimisations  :  5644
 total energy-change (2. order) : 0.1037741E-05  (-0.1769790E-04)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8738781 magnetization 

 Broyden mixing:
  rms(total) = 0.10917E-02    rms(broyden)= 0.10895E-02
  rms(prec ) = 0.11593E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3842
  2.4377  1.0476  1.0476  1.1940  1.1940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.66637216
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10480430
  PAW double counting   =    101794.25579928  -101790.47719829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72583308
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74973184 eV

  energy without entropy =     -941.74973184  energy(sigma->0) =     -941.74973184


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5622
 total energy-change (2. order) : 0.1590161E-05  (-0.3369832E-05)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737944 magnetization 

 Broyden mixing:
  rms(total) = 0.56996E-03    rms(broyden)= 0.56970E-03
  rms(prec ) = 0.59816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4589
  2.6220  2.0460  1.0528  1.0528  0.9899  0.9899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.67600079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10547806
  PAW double counting   =    101794.28988581  -101790.51106872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71709272
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74973025 eV

  energy without entropy =     -941.74973025  energy(sigma->0) =     -941.74973025


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  112(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4173
 total energy-change (2. order) :-0.1034641E-06  (-0.7361083E-06)
 number of electron     864.0000017 magnetization 
 augmentation part      122.8737944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.30933237
  -Hartree energ DENC   =    -17329.67403379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10537108
  PAW double counting   =    101794.30596573  -101790.52601358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72008790
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74973035 eV

  energy without entropy =     -941.74973035  energy(sigma->0) =     -941.74973035


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2369       2 -71.5259       3 -71.6005       4 -71.3370       5 -71.8478
       6 -71.2610       7 -71.2302       8 -71.4973       9 -71.6641      10 -71.3224
      11 -71.7906      12 -71.2483      13 -71.2336      14 -71.5265      15 -71.6289
      16 -71.3449      17 -71.8353      18 -71.2705      19 -71.2857      20 -71.8231
      21 -71.3470      22 -71.2095      23 -71.5974      24 -71.4695      25 -71.3064
      26 -71.8128      27 -71.3336      28 -71.2164      29 -71.6570      30 -71.5039
      31 -71.2877      32 -72.2896      33 -71.3627      34 -71.2044      35 -71.6020
      36 -71.4625      37 -71.4473      38 -71.7965      39 -71.7754      40 -71.5498
      41 -72.1102      42 -71.5339      43 -71.4402      44 -71.7492      45 -71.7915
      46 -71.5596      47 -72.0709      48 -71.5411      49 -71.4534      50 -71.7788
      51 -71.7529      52 -71.5341      53 -72.1429      54 -71.5392      55 -71.4295
      56 -71.7458      57 -71.7333      58 -71.5079      59 -72.1752      60 -71.5122
      61 -71.4261      62 -71.7447      63 -71.7440      64 -71.5117      65 -72.1334
      66 -71.5025      67 -71.4264      68 -71.7588      69 -71.7493      70 -71.5232
      71 -72.1589      72 -71.5156      73 -70.9011      74 -71.2863      75 -71.1998
      76 -70.9967      77 -73.8452      78 -70.9719      79 -44.2972      80 -44.7658
      81 -44.5227      82 -44.4134      83 -45.2999      84 -44.4147      85 -44.3085
      86 -44.5919      87 -44.6075      88 -44.4056      89 -45.0020      90 -44.3744
      91 -44.3064      92 -44.5966      93 -44.6240      94 -44.3925      95 -45.1432
      96 -44.3705      97 -44.8447      98 -45.0397      99 -44.6450     100 -44.6959
     101 -45.0332     102 -44.5735     103 -44.6639     104 -45.1066     105 -44.7795
     106 -44.5633     107 -44.9716     108 -44.7412     109 -86.2669     110 -86.5930
     111 -86.5742     112 -86.3532     113 -86.9219     114 -86.3494     115 -86.2665
     116 -86.6079     117 -86.5975     118 -86.3556     119 -86.8849     120 -86.3422
     121 -86.2624     122 -86.5959     123 -86.5927     124 -86.3651     125 -87.0216
     126 -86.3568     127 -35.7295     128 -37.7495     129 -35.6808     130 -35.6274
     131 -36.4307     132 -35.8911     133 -36.1029
 
 
 
 E-fermi :   2.3143     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2902      2.00000
      3     -36.2158      2.00000
      4     -36.1623      2.00000
      5     -36.1508      2.00000
      6     -36.1435      2.00000
      7     -36.0984      2.00000
      8     -35.9522      2.00000
      9     -35.8951      2.00000
     10     -35.8839      2.00000
     11     -35.8591      2.00000
     12     -35.8225      2.00000
     13     -35.7734      2.00000
     14     -35.7571      2.00000
     15     -35.7475      2.00000
     16     -35.7333      2.00000
     17     -35.7244      2.00000
     18     -35.7195      2.00000
     19     -35.6922      2.00000
     20     -35.6830      2.00000
     21     -35.6570      2.00000
     22     -35.5377      2.00000
     23     -35.5375      2.00000
     24     -35.5288      2.00000
     25     -35.5164      2.00000
     26     -35.5001      2.00000
     27     -35.4964      2.00000
     28     -35.4334      2.00000
     29     -35.4308      2.00000
     30     -35.4219      2.00000
     31     -18.7959      2.00000
     32     -18.6437      2.00000
     33     -18.6091      2.00000
     34     -18.4114      2.00000
     35     -18.3538      2.00000
     36     -18.3153      2.00000
     37     -18.3050      2.00000
     38     -18.2816      2.00000
     39     -18.2392      2.00000
     40     -18.2245      2.00000
     41     -18.0917      2.00000
     42     -18.0784      2.00000
     43     -18.0406      2.00000
     44     -18.0357      2.00000
     45     -18.0207      2.00000
     46     -18.0128      2.00000
     47     -17.9643      2.00000
     48     -17.8842      2.00000
     49     -17.8822      2.00000
     50     -17.7007      2.00000
     51     -17.6134      2.00000
     52     -17.5700      2.00000
     53     -17.5326      2.00000
     54     -17.5005      2.00000
     55     -17.4591      2.00000
     56     -17.4378      2.00000
     57     -17.4172      2.00000
     58     -17.3655      2.00000
     59     -17.3538      2.00000
     60     -17.3464      2.00000
     61     -17.3013      2.00000
     62     -17.2894      2.00000
     63     -17.2799      2.00000
     64     -17.2645      2.00000
     65     -17.2303      2.00000
     66     -17.1963      2.00000
     67     -17.1880      2.00000
     68     -17.1838      2.00000
     69     -17.1750      2.00000
     70     -17.1705      2.00000
     71     -17.1550      2.00000
     72     -17.1330      2.00000
     73     -17.1077      2.00000
     74     -17.0956      2.00000
     75     -17.0754      2.00000
     76     -17.0589      2.00000
     77     -17.0558      2.00000
     78     -17.0494      2.00000
     79     -17.0488      2.00000
     80     -17.0356      2.00000
     81     -17.0074      2.00000
     82     -17.0036      2.00000
     83     -16.9980      2.00000
     84     -16.9911      2.00000
     85     -16.9738      2.00000
     86     -16.9679      2.00000
     87     -16.9525      2.00000
     88     -16.9495      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9086      2.00000
     92     -16.9017      2.00000
     93     -16.8895      2.00000
     94     -16.8855      2.00000
     95     -16.8812      2.00000
     96     -16.8781      2.00000
     97     -16.8645      2.00000
     98     -16.8477      2.00000
     99     -16.8341      2.00000
    100     -16.8269      2.00000
    101     -16.8223      2.00000
    102     -16.8199      2.00000
    103     -16.8178      2.00000
    104     -16.7884      2.00000
    105     -16.7759      2.00000
    106     -16.7691      2.00000
    107     -16.7631      2.00000
    108     -16.7583      2.00000
    109     -16.7555      2.00000
    110     -16.7308      2.00000
    111     -16.7218      2.00000
    112     -16.7077      2.00000
    113     -16.6919      2.00000
    114     -16.6896      2.00000
    115     -16.6876      2.00000
    116     -16.6781      2.00000
    117     -16.6718      2.00000
    118     -16.6658      2.00000
    119     -16.6626      2.00000
    120     -16.6537      2.00000
    121     -16.6366      2.00000
    122     -16.6316      2.00000
    123     -16.6001      2.00000
    124     -16.5960      2.00000
    125     -16.5728      2.00000
    126     -16.5644      2.00000
    127     -16.5558      2.00000
    128     -16.5525      2.00000
    129     -16.5489      2.00000
    130     -16.5393      2.00000
    131     -16.5373      2.00000
    132     -16.4622      2.00000
    133     -16.4580      2.00000
    134     -16.4422      2.00000
    135     -16.4304      2.00000
    136     -16.4250      2.00000
    137     -16.3966      2.00000
    138     -16.3421      2.00000
    139     -16.3401      2.00000
    140     -15.8804      2.00000
    141     -15.7432      2.00000
    142     -15.7388      2.00000
    143     -15.7120      2.00000
    144     -15.5906      2.00000
    145     -15.5661      2.00000
    146     -15.5369      2.00000
    147     -15.4674      2.00000
    148     -15.4328      2.00000
    149     -15.4066      2.00000
    150     -15.3850      2.00000
    151     -15.3788      2.00000
    152     -15.3661      2.00000
    153     -15.3638      2.00000
    154     -15.3515      2.00000
    155     -15.3057      2.00000
    156     -15.2727      2.00000
    157     -15.2678      2.00000
    158     -15.2272      2.00000
    159     -15.2182      2.00000
    160     -15.2097      2.00000
    161     -15.2029      2.00000
    162     -15.1911      2.00000
    163     -15.1792      2.00000
    164     -15.1763      2.00000
    165     -15.1588      2.00000
    166     -15.1523      2.00000
    167     -15.1453      2.00000
    168     -15.1309      2.00000
    169     -15.1263      2.00000
    170     -15.0926      2.00000
    171     -15.0836      2.00000
    172     -15.0695      2.00000
    173     -15.0586      2.00000
    174     -15.0552      2.00000
    175     -15.0250      2.00000
    176     -14.9782      2.00000
    177     -14.9726      2.00000
    178     -14.9674      2.00000
    179     -14.9575      2.00000
    180     -14.9518      2.00000
    181     -14.9481      2.00000
    182     -14.9346      2.00000
    183     -14.9303      2.00000
    184     -14.9259      2.00000
    185     -14.8912      2.00000
    186     -14.8536      2.00000
    187     -14.8487      2.00000
    188     -14.8388      2.00000
    189     -14.8353      2.00000
    190     -14.8339      2.00000
    191     -14.8119      2.00000
    192     -14.7579      2.00000
    193     -14.7543      2.00000
    194     -14.7455      2.00000
    195     -14.7420      2.00000
    196     -14.5683      2.00000
    197     -14.5393      2.00000
    198     -14.4491      2.00000
    199      -6.5095      2.00000
    200      -5.5322      2.00000
    201      -5.2688      2.00000
    202      -5.2257      2.00000
    203      -5.1542      2.00000
    204      -5.1226      2.00000
    205      -4.9763      2.00000
    206      -4.9526      2.00000
    207      -4.9393      2.00000
    208      -4.9247      2.00000
    209      -4.9124      2.00000
    210      -4.8148      2.00000
    211      -4.7356      2.00000
    212      -4.7287      2.00000
    213      -4.6809      2.00000
    214      -4.6715      2.00000
    215      -4.6429      2.00000
    216      -4.5876      2.00000
    217      -4.5869      2.00000
    218      -3.5872      2.00000
    219      -3.3852      2.00000
    220      -3.3291      2.00000
    221      -3.2345      2.00000
    222      -3.1866      2.00000
    223      -3.0927      2.00000
    224      -3.0832      2.00000
    225      -3.0665      2.00000
    226      -3.0429      2.00000
    227      -3.0231      2.00000
    228      -3.0171      2.00000
    229      -2.9823      2.00000
    230      -2.9312      2.00000
    231      -2.9182      2.00000
    232      -2.8910      2.00000
    233      -2.8773      2.00000
    234      -2.8426      2.00000
    235      -2.8320      2.00000
    236      -2.8288      2.00000
    237      -2.8156      2.00000
    238      -2.8127      2.00000
    239      -2.7890      2.00000
    240      -2.7660      2.00000
    241      -2.7513      2.00000
    242      -2.7446      2.00000
    243      -2.7253      2.00000
    244      -2.7120      2.00000
    245      -2.6623      2.00000
    246      -2.6614      2.00000
    247      -2.6402      2.00000
    248      -2.6335      2.00000
    249      -2.6205      2.00000
    250      -2.6133      2.00000
    251      -2.5995      2.00000
    252      -2.5578      2.00000
    253      -2.5490      2.00000
    254      -2.5288      2.00000
    255      -2.5251      2.00000
    256      -2.5213      2.00000
    257      -2.4713      2.00000
    258      -2.4594      2.00000
    259      -2.4406      2.00000
    260      -2.4366      2.00000
    261      -2.3608      2.00000
    262      -2.3546      2.00000
    263      -2.3490      2.00000
    264      -2.3413      2.00000
    265      -2.3321      2.00000
    266      -2.3187      2.00000
    267      -2.2943      2.00000
    268      -2.2927      2.00000
    269      -2.2911      2.00000
    270      -2.2130      2.00000
    271      -2.1936      2.00000
    272      -2.1901      2.00000
    273      -2.1659      2.00000
    274      -2.1643      2.00000
    275      -2.0868      2.00000
    276      -1.9389      2.00000
    277      -1.6291      2.00000
    278      -1.4580      2.00000
    279      -1.3567      2.00000
    280      -1.2837      2.00000
    281      -1.1399      2.00000
    282      -1.0585      2.00000
    283      -1.0429      2.00000
    284      -0.9988      2.00000
    285      -0.9459      2.00000
    286      -0.8990      2.00000
    287      -0.8946      2.00000
    288      -0.8647      2.00000
    289      -0.8407      2.00000
    290      -0.8251      2.00000
    291      -0.7979      2.00000
    292      -0.7481      2.00000
    293      -0.7263      2.00000
    294      -0.7121      2.00000
    295      -0.6998      2.00000
    296      -0.6762      2.00000
    297      -0.6322      2.00000
    298      -0.6195      2.00000
    299      -0.6060      2.00000
    300      -0.6006      2.00000
    301      -0.5787      2.00000
    302      -0.5747      2.00000
    303      -0.5377      2.00000
    304      -0.5233      2.00000
    305      -0.5174      2.00000
    306      -0.5147      2.00000
    307      -0.4556      2.00000
    308      -0.4437      2.00000
    309      -0.4291      2.00000
    310      -0.4190      2.00000
    311      -0.4065      2.00000
    312      -0.4023      2.00000
    313      -0.3943      2.00000
    314      -0.3844      2.00000
    315      -0.3776      2.00000
    316      -0.3555      2.00000
    317      -0.3072      2.00000
    318      -0.2933      2.00000
    319      -0.2798      2.00000
    320      -0.2754      2.00000
    321      -0.2505      2.00000
    322      -0.2453      2.00000
    323      -0.2379      2.00000
    324      -0.2339      2.00000
    325      -0.1810      2.00000
    326      -0.1779      2.00000
    327      -0.1695      2.00000
    328      -0.1278      2.00000
    329      -0.1170      2.00000
    330      -0.1125      2.00000
    331      -0.1055      2.00000
    332      -0.1016      2.00000
    333      -0.0893      2.00000
    334      -0.0837      2.00000
    335      -0.0339      2.00000
    336      -0.0144      2.00000
    337      -0.0029      2.00000
    338       0.0097      2.00000
    339       0.0943      2.00000
    340       0.1055      2.00000
    341       0.1109      2.00000
    342       0.1236      2.00000
    343       0.1412      2.00000
    344       0.1572      2.00000
    345       0.1965      2.00000
    346       0.2005      2.00000
    347       0.2166      2.00000
    348       0.2235      2.00000
    349       0.2501      2.00000
    350       0.2568      2.00000
    351       0.2664      2.00000
    352       0.2910      2.00000
    353       0.3009      2.00000
    354       0.3169      2.00000
    355       0.3689      2.00000
    356       0.3757      2.00000
    357       0.3979      2.00000
    358       0.4022      2.00000
    359       0.4156      2.00000
    360       0.4295      2.00000
    361       0.4440      2.00000
    362       0.4462      2.00000
    363       0.5164      2.00000
    364       0.5178      2.00000
    365       0.5707      2.00000
    366       0.6487      2.00000
    367       0.6502      2.00000
    368       0.7283      2.00000
    369       0.7772      2.00000
    370       0.8171      2.00000
    371       0.8468      2.00000
    372       0.8800      2.00000
    373       0.8893      2.00000
    374       0.9109      2.00000
    375       0.9506      2.00000
    376       0.9807      2.00000
    377       0.9887      2.00000
    378       1.0073      2.00000
    379       1.0328      2.00000
    380       1.0710      2.00000
    381       1.0975      2.00000
    382       1.1172      2.00000
    383       1.1346      2.00000
    384       1.1421      2.00000
    385       1.1581      2.00000
    386       1.1633      2.00000
    387       1.2160      2.00000
    388       1.2234      2.00000
    389       1.2346      2.00000
    390       1.2437      2.00000
    391       1.2594      2.00000
    392       1.2685      2.00000
    393       1.2764      2.00000
    394       1.2828      2.00000
    395       1.3275      2.00000
    396       1.3380      2.00000
    397       1.3791      2.00000
    398       1.3927      2.00000
    399       1.4228      2.00000
    400       1.4391      2.00000
    401       1.4458      2.00000
    402       1.4575      2.00000
    403       1.4638      2.00000
    404       1.4693      2.00000
    405       1.4797      2.00000
    406       1.4982      2.00000
    407       1.5048      2.00000
    408       1.5394      2.00000
    409       1.5525      2.00000
    410       1.5579      2.00000
    411       1.5770      2.00000
    412       1.5824      2.00000
    413       1.6007      2.00000
    414       1.6096      2.00000
    415       1.6495      2.00000
    416       1.6511      2.00000
    417       1.6636      2.00000
    418       1.6892      2.00000
    419       1.7150      2.00000
    420       1.7444      2.00000
    421       1.7508      2.00000
    422       1.7852      2.00000
    423       1.8070      2.00000
    424       1.8117      2.00000
    425       1.8344      2.00000
    426       1.8791      2.00000
    427       1.9101      2.00000
    428       1.9157      2.00000
    429       1.9240      2.00000
    430       1.9906      2.00000
    431       1.9921      2.00000
    432       2.0121      2.00000
    433       6.8234      0.00000
    434       7.6229      0.00000
    435       7.7358      0.00000
    436       8.0521      0.00000
    437       8.1444      0.00000
    438       8.1906      0.00000
    439       8.2228      0.00000
    440       8.4053      0.00000
    441       8.4565      0.00000
    442       8.5025      0.00000
    443       8.5275      0.00000
    444       8.5573      0.00000
    445       8.5684      0.00000
    446       8.5744      0.00000
    447       8.6104      0.00000
    448       8.6649      0.00000
    449       8.6788      0.00000
    450       8.7085      0.00000
    451       8.7128      0.00000
    452       8.7487      0.00000
    453       8.7660      0.00000
    454       8.7738      0.00000
    455       8.8397      0.00000
    456       8.8437      0.00000
    457       8.8574      0.00000
    458       8.8637      0.00000
    459       8.9026      0.00000
    460       8.9313      0.00000
    461       8.9386      0.00000
    462       8.9522      0.00000
    463       8.9597      0.00000
    464       8.9790      0.00000
    465       8.9853      0.00000
    466       8.9989      0.00000
    467       9.0426      0.00000
    468       9.0736      0.00000
    469       9.1150      0.00000
    470       9.1243      0.00000
    471       9.1416      0.00000
    472       9.1710      0.00000
    473       9.1812      0.00000
    474       9.2052      0.00000
    475       9.2206      0.00000
    476       9.2364      0.00000
    477       9.2668      0.00000
    478       9.2752      0.00000
    479       9.2891      0.00000
    480       9.3084      0.00000
    481       9.3144      0.00000
    482       9.3207      0.00000
    483       9.3326      0.00000
    484       9.3498      0.00000
    485       9.3664      0.00000
    486       9.3875      0.00000
    487       9.4013      0.00000
    488       9.4255      0.00000
    489       9.4447      0.00000
    490       9.4538      0.00000
    491       9.4634      0.00000
    492       9.4785      0.00000
    493       9.4915      0.00000
    494       9.4996      0.00000
    495       9.5132      0.00000
    496       9.5233      0.00000
    497       9.5354      0.00000
    498       9.5510      0.00000
    499       9.5817      0.00000
    500       9.5910      0.00000
    501       9.6009      0.00000
    502       9.6260      0.00000
    503       9.6284      0.00000
    504       9.6515      0.00000
    505       9.6641      0.00000
    506       9.6782      0.00000
    507       9.6822      0.00000
    508       9.6956      0.00000
    509       9.7092      0.00000
    510       9.7278      0.00000
    511       9.7361      0.00000
    512       9.7486      0.00000
    513       9.7628      0.00000
    514       9.7813      0.00000
    515       9.8018      0.00000
    516       9.8074      0.00000
    517       9.8153      0.00000
    518       9.8377      0.00000
    519       9.8572      0.00000
    520       9.8619      0.00000
    521       9.8775      0.00000
    522       9.8886      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2902      2.00000
      3     -36.2158      2.00000
      4     -36.1623      2.00000
      5     -36.1508      2.00000
      6     -36.1435      2.00000
      7     -36.0984      2.00000
      8     -35.9522      2.00000
      9     -35.8951      2.00000
     10     -35.8839      2.00000
     11     -35.8591      2.00000
     12     -35.8225      2.00000
     13     -35.7734      2.00000
     14     -35.7571      2.00000
     15     -35.7475      2.00000
     16     -35.7333      2.00000
     17     -35.7244      2.00000
     18     -35.7195      2.00000
     19     -35.6922      2.00000
     20     -35.6830      2.00000
     21     -35.6570      2.00000
     22     -35.5377      2.00000
     23     -35.5375      2.00000
     24     -35.5288      2.00000
     25     -35.5164      2.00000
     26     -35.5001      2.00000
     27     -35.4964      2.00000
     28     -35.4334      2.00000
     29     -35.4308      2.00000
     30     -35.4218      2.00000
     31     -18.8194      2.00000
     32     -18.6930      2.00000
     33     -18.5573      2.00000
     34     -18.3716      2.00000
     35     -18.3618      2.00000
     36     -18.3246      2.00000
     37     -18.3159      2.00000
     38     -18.2520      2.00000
     39     -18.2397      2.00000
     40     -18.1953      2.00000
     41     -18.1110      2.00000
     42     -18.1041      2.00000
     43     -18.0462      2.00000
     44     -18.0324      2.00000
     45     -18.0091      2.00000
     46     -17.9927      2.00000
     47     -17.9805      2.00000
     48     -17.9114      2.00000
     49     -17.8515      2.00000
     50     -17.6748      2.00000
     51     -17.6441      2.00000
     52     -17.5393      2.00000
     53     -17.5257      2.00000
     54     -17.5067      2.00000
     55     -17.4782      2.00000
     56     -17.4521      2.00000
     57     -17.3905      2.00000
     58     -17.3724      2.00000
     59     -17.3374      2.00000
     60     -17.3280      2.00000
     61     -17.3158      2.00000
     62     -17.3050      2.00000
     63     -17.2874      2.00000
     64     -17.2318      2.00000
     65     -17.2146      2.00000
     66     -17.2062      2.00000
     67     -17.2010      2.00000
     68     -17.1857      2.00000
     69     -17.1783      2.00000
     70     -17.1657      2.00000
     71     -17.1543      2.00000
     72     -17.1453      2.00000
     73     -17.1217      2.00000
     74     -17.1111      2.00000
     75     -17.0812      2.00000
     76     -17.0696      2.00000
     77     -17.0637      2.00000
     78     -17.0408      2.00000
     79     -17.0378      2.00000
     80     -17.0222      2.00000
     81     -17.0174      2.00000
     82     -17.0099      2.00000
     83     -16.9961      2.00000
     84     -16.9901      2.00000
     85     -16.9808      2.00000
     86     -16.9661      2.00000
     87     -16.9621      2.00000
     88     -16.9563      2.00000
     89     -16.9445      2.00000
     90     -16.9283      2.00000
     91     -16.9197      2.00000
     92     -16.9146      2.00000
     93     -16.8985      2.00000
     94     -16.8933      2.00000
     95     -16.8826      2.00000
     96     -16.8608      2.00000
     97     -16.8553      2.00000
     98     -16.8481      2.00000
     99     -16.8412      2.00000
    100     -16.8231      2.00000
    101     -16.8185      2.00000
    102     -16.8075      2.00000
    103     -16.8074      2.00000
    104     -16.7917      2.00000
    105     -16.7830      2.00000
    106     -16.7733      2.00000
    107     -16.7594      2.00000
    108     -16.7568      2.00000
    109     -16.7456      2.00000
    110     -16.7416      2.00000
    111     -16.7293      2.00000
    112     -16.7123      2.00000
    113     -16.7066      2.00000
    114     -16.7030      2.00000
    115     -16.6910      2.00000
    116     -16.6889      2.00000
    117     -16.6729      2.00000
    118     -16.6689      2.00000
    119     -16.6483      2.00000
    120     -16.6325      2.00000
    121     -16.6246      2.00000
    122     -16.6200      2.00000
    123     -16.5985      2.00000
    124     -16.5883      2.00000
    125     -16.5799      2.00000
    126     -16.5717      2.00000
    127     -16.5669      2.00000
    128     -16.5536      2.00000
    129     -16.5472      2.00000
    130     -16.5369      2.00000
    131     -16.5284      2.00000
    132     -16.4808      2.00000
    133     -16.4657      2.00000
    134     -16.4349      2.00000
    135     -16.4264      2.00000
    136     -16.4023      2.00000
    137     -16.3944      2.00000
    138     -16.3629      2.00000
    139     -16.3346      2.00000
    140     -15.8681      2.00000
    141     -15.7652      2.00000
    142     -15.7471      2.00000
    143     -15.6692      2.00000
    144     -15.5796      2.00000
    145     -15.5516      2.00000
    146     -15.5249      2.00000
    147     -15.4947      2.00000
    148     -15.4573      2.00000
    149     -15.4046      2.00000
    150     -15.3894      2.00000
    151     -15.3768      2.00000
    152     -15.3673      2.00000
    153     -15.3593      2.00000
    154     -15.3412      2.00000
    155     -15.3011      2.00000
    156     -15.2880      2.00000
    157     -15.2775      2.00000
    158     -15.2456      2.00000
    159     -15.2139      2.00000
    160     -15.2066      2.00000
    161     -15.2005      2.00000
    162     -15.1964      2.00000
    163     -15.1899      2.00000
    164     -15.1797      2.00000
    165     -15.1726      2.00000
    166     -15.1674      2.00000
    167     -15.1488      2.00000
    168     -15.1386      2.00000
    169     -15.1083      2.00000
    170     -15.0942      2.00000
    171     -15.0763      2.00000
    172     -15.0684      2.00000
    173     -15.0491      2.00000
    174     -15.0402      2.00000
    175     -15.0305      2.00000
    176     -15.0078      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9765      2.00000
    180     -14.9545      2.00000
    181     -14.9355      2.00000
    182     -14.9218      2.00000
    183     -14.9102      2.00000
    184     -14.8945      2.00000
    185     -14.8815      2.00000
    186     -14.8675      2.00000
    187     -14.8558      2.00000
    188     -14.8453      2.00000
    189     -14.8268      2.00000
    190     -14.8211      2.00000
    191     -14.7907      2.00000
    192     -14.7665      2.00000
    193     -14.7548      2.00000
    194     -14.7375      2.00000
    195     -14.7227      2.00000
    196     -14.5562      2.00000
    197     -14.5294      2.00000
    198     -14.4521      2.00000
    199      -6.5177      2.00000
    200      -5.4218      2.00000
    201      -5.3344      2.00000
    202      -5.2458      2.00000
    203      -5.0848      2.00000
    204      -5.0774      2.00000
    205      -4.9950      2.00000
    206      -4.9767      2.00000
    207      -4.9523      2.00000
    208      -4.9310      2.00000
    209      -4.8825      2.00000
    210      -4.8025      2.00000
    211      -4.7880      2.00000
    212      -4.7450      2.00000
    213      -4.6978      2.00000
    214      -4.6776      2.00000
    215      -4.6645      2.00000
    216      -4.6015      2.00000
    217      -4.5337      2.00000
    218      -3.7152      2.00000
    219      -3.4750      2.00000
    220      -3.3774      2.00000
    221      -3.2565      2.00000
    222      -3.2058      2.00000
    223      -3.1523      2.00000
    224      -3.1331      2.00000
    225      -3.1085      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0140      2.00000
    229      -3.0019      2.00000
    230      -2.9589      2.00000
    231      -2.9580      2.00000
    232      -2.9476      2.00000
    233      -2.9351      2.00000
    234      -2.9000      2.00000
    235      -2.8546      2.00000
    236      -2.8335      2.00000
    237      -2.7928      2.00000
    238      -2.7722      2.00000
    239      -2.7682      2.00000
    240      -2.7370      2.00000
    241      -2.7278      2.00000
    242      -2.7202      2.00000
    243      -2.7033      2.00000
    244      -2.6962      2.00000
    245      -2.6904      2.00000
    246      -2.6688      2.00000
    247      -2.6437      2.00000
    248      -2.6323      2.00000
    249      -2.6216      2.00000
    250      -2.5900      2.00000
    251      -2.5824      2.00000
    252      -2.5787      2.00000
    253      -2.5649      2.00000
    254      -2.5315      2.00000
    255      -2.5111      2.00000
    256      -2.4883      2.00000
    257      -2.4799      2.00000
    258      -2.4431      2.00000
    259      -2.4162      2.00000
    260      -2.3915      2.00000
    261      -2.3877      2.00000
    262      -2.3732      2.00000
    263      -2.3425      2.00000
    264      -2.3329      2.00000
    265      -2.2922      2.00000
    266      -2.2835      2.00000
    267      -2.2517      2.00000
    268      -2.2167      2.00000
    269      -2.2003      2.00000
    270      -2.1875      2.00000
    271      -2.1748      2.00000
    272      -2.1476      2.00000
    273      -2.1203      2.00000
    274      -2.0802      2.00000
    275      -2.0224      2.00000
    276      -1.9410      2.00000
    277      -1.6218      2.00000
    278      -1.4904      2.00000
    279      -1.2237      2.00000
    280      -1.1486      2.00000
    281      -1.0897      2.00000
    282      -1.0373      2.00000
    283      -1.0039      2.00000
    284      -0.9896      2.00000
    285      -0.9593      2.00000
    286      -0.8689      2.00000
    287      -0.8510      2.00000
    288      -0.8388      2.00000
    289      -0.8087      2.00000
    290      -0.7835      2.00000
    291      -0.7706      2.00000
    292      -0.7429      2.00000
    293      -0.7334      2.00000
    294      -0.7203      2.00000
    295      -0.6914      2.00000
    296      -0.6824      2.00000
    297      -0.6754      2.00000
    298      -0.6378      2.00000
    299      -0.6213      2.00000
    300      -0.6072      2.00000
    301      -0.5853      2.00000
    302      -0.5582      2.00000
    303      -0.5509      2.00000
    304      -0.5450      2.00000
    305      -0.5315      2.00000
    306      -0.4896      2.00000
    307      -0.4629      2.00000
    308      -0.4583      2.00000
    309      -0.4461      2.00000
    310      -0.4264      2.00000
    311      -0.4058      2.00000
    312      -0.3801      2.00000
    313      -0.3687      2.00000
    314      -0.3636      2.00000
    315      -0.3448      2.00000
    316      -0.3344      2.00000
    317      -0.3068      2.00000
    318      -0.3018      2.00000
    319      -0.2893      2.00000
    320      -0.2829      2.00000
    321      -0.2617      2.00000
    322      -0.2347      2.00000
    323      -0.2312      2.00000
    324      -0.2242      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1808      2.00000
    328      -0.1650      2.00000
    329      -0.1578      2.00000
    330      -0.1333      2.00000
    331      -0.1186      2.00000
    332      -0.1181      2.00000
    333      -0.0859      2.00000
    334      -0.0748      2.00000
    335      -0.0524      2.00000
    336      -0.0252      2.00000
    337       0.0008      2.00000
    338       0.0094      2.00000
    339       0.0304      2.00000
    340       0.0422      2.00000
    341       0.0612      2.00000
    342       0.0759      2.00000
    343       0.0855      2.00000
    344       0.1224      2.00000
    345       0.1516      2.00000
    346       0.1756      2.00000
    347       0.2044      2.00000
    348       0.2132      2.00000
    349       0.2273      2.00000
    350       0.2341      2.00000
    351       0.2582      2.00000
    352       0.2790      2.00000
    353       0.3032      2.00000
    354       0.3305      2.00000
    355       0.3456      2.00000
    356       0.3785      2.00000
    357       0.4108      2.00000
    358       0.4226      2.00000
    359       0.4610      2.00000
    360       0.4750      2.00000
    361       0.4899      2.00000
    362       0.5314      2.00000
    363       0.5474      2.00000
    364       0.5580      2.00000
    365       0.6522      2.00000
    366       0.6722      2.00000
    367       0.6818      2.00000
    368       0.7033      2.00000
    369       0.7211      2.00000
    370       0.7541      2.00000
    371       0.8320      2.00000
    372       0.8588      2.00000
    373       0.9075      2.00000
    374       0.9218      2.00000
    375       0.9745      2.00000
    376       1.0094      2.00000
    377       1.0113      2.00000
    378       1.0471      2.00000
    379       1.0545      2.00000
    380       1.0912      2.00000
    381       1.1057      2.00000
    382       1.1151      2.00000
    383       1.1582      2.00000
    384       1.1646      2.00000
    385       1.1916      2.00000
    386       1.2003      2.00000
    387       1.2203      2.00000
    388       1.2364      2.00000
    389       1.2524      2.00000
    390       1.2658      2.00000
    391       1.2730      2.00000
    392       1.2871      2.00000
    393       1.2903      2.00000
    394       1.3196      2.00000
    395       1.3375      2.00000
    396       1.3471      2.00000
    397       1.3682      2.00000
    398       1.3752      2.00000
    399       1.3988      2.00000
    400       1.4020      2.00000
    401       1.4148      2.00000
    402       1.4323      2.00000
    403       1.4433      2.00000
    404       1.4709      2.00000
    405       1.4727      2.00000
    406       1.4827      2.00000
    407       1.4984      2.00000
    408       1.5097      2.00000
    409       1.5135      2.00000
    410       1.5440      2.00000
    411       1.5521      2.00000
    412       1.5698      2.00000
    413       1.6003      2.00000
    414       1.6132      2.00000
    415       1.6145      2.00000
    416       1.6263      2.00000
    417       1.6495      2.00000
    418       1.6522      2.00000
    419       1.6945      2.00000
    420       1.6987      2.00000
    421       1.7149      2.00000
    422       1.7463      2.00000
    423       1.7662      2.00000
    424       1.7871      2.00000
    425       1.8011      2.00000
    426       1.8230      2.00000
    427       1.8306      2.00000
    428       1.8779      2.00000
    429       1.9334      2.00000
    430       1.9687      2.00000
    431       1.9913      2.00000
    432       2.0457      2.00000
    433       7.2481      0.00000
    434       7.9456      0.00000
    435       8.0081      0.00000
    436       8.0742      0.00000
    437       8.0804      0.00000
    438       8.1604      0.00000
    439       8.2358      0.00000
    440       8.3514      0.00000
    441       8.4057      0.00000
    442       8.4393      0.00000
    443       8.4749      0.00000
    444       8.5137      0.00000
    445       8.5723      0.00000
    446       8.5953      0.00000
    447       8.6126      0.00000
    448       8.6283      0.00000
    449       8.6638      0.00000
    450       8.6704      0.00000
    451       8.7157      0.00000
    452       8.7434      0.00000
    453       8.7683      0.00000
    454       8.8004      0.00000
    455       8.8172      0.00000
    456       8.8278      0.00000
    457       8.8634      0.00000
    458       8.8866      0.00000
    459       8.9071      0.00000
    460       8.9128      0.00000
    461       8.9508      0.00000
    462       8.9821      0.00000
    463       8.9976      0.00000
    464       9.0049      0.00000
    465       9.0318      0.00000
    466       9.0442      0.00000
    467       9.0734      0.00000
    468       9.0906      0.00000
    469       9.1092      0.00000
    470       9.1247      0.00000
    471       9.1481      0.00000
    472       9.1643      0.00000
    473       9.1784      0.00000
    474       9.2038      0.00000
    475       9.2182      0.00000
    476       9.2296      0.00000
    477       9.2369      0.00000
    478       9.2572      0.00000
    479       9.2614      0.00000
    480       9.2710      0.00000
    481       9.3014      0.00000
    482       9.3147      0.00000
    483       9.3314      0.00000
    484       9.3391      0.00000
    485       9.3652      0.00000
    486       9.3727      0.00000
    487       9.3973      0.00000
    488       9.4032      0.00000
    489       9.4144      0.00000
    490       9.4207      0.00000
    491       9.4379      0.00000
    492       9.4421      0.00000
    493       9.4642      0.00000
    494       9.4779      0.00000
    495       9.4978      0.00000
    496       9.5107      0.00000
    497       9.5281      0.00000
    498       9.5363      0.00000
    499       9.5517      0.00000
    500       9.5671      0.00000
    501       9.5752      0.00000
    502       9.6009      0.00000
    503       9.6078      0.00000
    504       9.6150      0.00000
    505       9.6241      0.00000
    506       9.6378      0.00000
    507       9.6431      0.00000
    508       9.6600      0.00000
    509       9.6780      0.00000
    510       9.6859      0.00000
    511       9.7056      0.00000
    512       9.7117      0.00000
    513       9.7119      0.00000
    514       9.7334      0.00000
    515       9.7672      0.00000
    516       9.7831      0.00000
    517       9.8064      0.00000
    518       9.8206      0.00000
    519       9.8413      0.00000
    520       9.8514      0.00000
    521       9.8556      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2902      2.00000
      3     -36.2158      2.00000
      4     -36.1623      2.00000
      5     -36.1508      2.00000
      6     -36.1435      2.00000
      7     -36.0984      2.00000
      8     -35.9522      2.00000
      9     -35.8951      2.00000
     10     -35.8839      2.00000
     11     -35.8591      2.00000
     12     -35.8225      2.00000
     13     -35.7734      2.00000
     14     -35.7571      2.00000
     15     -35.7475      2.00000
     16     -35.7333      2.00000
     17     -35.7244      2.00000
     18     -35.7195      2.00000
     19     -35.6922      2.00000
     20     -35.6830      2.00000
     21     -35.6570      2.00000
     22     -35.5377      2.00000
     23     -35.5375      2.00000
     24     -35.5288      2.00000
     25     -35.5164      2.00000
     26     -35.5001      2.00000
     27     -35.4964      2.00000
     28     -35.4334      2.00000
     29     -35.4308      2.00000
     30     -35.4218      2.00000
     31     -18.8268      2.00000
     32     -18.6496      2.00000
     33     -18.5990      2.00000
     34     -18.3740      2.00000
     35     -18.3578      2.00000
     36     -18.3254      2.00000
     37     -18.3079      2.00000
     38     -18.2614      2.00000
     39     -18.2262      2.00000
     40     -18.2074      2.00000
     41     -18.1155      2.00000
     42     -18.1029      2.00000
     43     -18.0391      2.00000
     44     -18.0286      2.00000
     45     -18.0162      2.00000
     46     -17.9933      2.00000
     47     -17.9833      2.00000
     48     -17.9147      2.00000
     49     -17.8495      2.00000
     50     -17.6543      2.00000
     51     -17.6281      2.00000
     52     -17.5718      2.00000
     53     -17.5244      2.00000
     54     -17.4873      2.00000
     55     -17.4682      2.00000
     56     -17.4330      2.00000
     57     -17.4206      2.00000
     58     -17.3930      2.00000
     59     -17.3563      2.00000
     60     -17.3307      2.00000
     61     -17.3128      2.00000
     62     -17.2995      2.00000
     63     -17.2675      2.00000
     64     -17.2210      2.00000
     65     -17.2196      2.00000
     66     -17.2120      2.00000
     67     -17.2073      2.00000
     68     -17.1925      2.00000
     69     -17.1828      2.00000
     70     -17.1691      2.00000
     71     -17.1632      2.00000
     72     -17.1317      2.00000
     73     -17.1204      2.00000
     74     -17.1012      2.00000
     75     -17.0784      2.00000
     76     -17.0699      2.00000
     77     -17.0560      2.00000
     78     -17.0448      2.00000
     79     -17.0366      2.00000
     80     -17.0260      2.00000
     81     -17.0135      2.00000
     82     -17.0084      2.00000
     83     -17.0001      2.00000
     84     -16.9865      2.00000
     85     -16.9746      2.00000
     86     -16.9690      2.00000
     87     -16.9654      2.00000
     88     -16.9602      2.00000
     89     -16.9523      2.00000
     90     -16.9376      2.00000
     91     -16.9191      2.00000
     92     -16.9116      2.00000
     93     -16.8938      2.00000
     94     -16.8859      2.00000
     95     -16.8780      2.00000
     96     -16.8652      2.00000
     97     -16.8553      2.00000
     98     -16.8442      2.00000
     99     -16.8427      2.00000
    100     -16.8257      2.00000
    101     -16.8217      2.00000
    102     -16.8128      2.00000
    103     -16.7909      2.00000
    104     -16.7895      2.00000
    105     -16.7846      2.00000
    106     -16.7758      2.00000
    107     -16.7671      2.00000
    108     -16.7545      2.00000
    109     -16.7472      2.00000
    110     -16.7383      2.00000
    111     -16.7348      2.00000
    112     -16.7218      2.00000
    113     -16.7089      2.00000
    114     -16.6965      2.00000
    115     -16.6942      2.00000
    116     -16.6880      2.00000
    117     -16.6796      2.00000
    118     -16.6599      2.00000
    119     -16.6446      2.00000
    120     -16.6351      2.00000
    121     -16.6264      2.00000
    122     -16.6137      2.00000
    123     -16.5937      2.00000
    124     -16.5931      2.00000
    125     -16.5767      2.00000
    126     -16.5686      2.00000
    127     -16.5644      2.00000
    128     -16.5524      2.00000
    129     -16.5464      2.00000
    130     -16.5370      2.00000
    131     -16.5275      2.00000
    132     -16.4894      2.00000
    133     -16.4646      2.00000
    134     -16.4344      2.00000
    135     -16.4297      2.00000
    136     -16.3991      2.00000
    137     -16.3955      2.00000
    138     -16.3614      2.00000
    139     -16.3345      2.00000
    140     -15.8634      2.00000
    141     -15.7585      2.00000
    142     -15.7279      2.00000
    143     -15.6868      2.00000
    144     -15.5964      2.00000
    145     -15.5619      2.00000
    146     -15.5356      2.00000
    147     -15.4954      2.00000
    148     -15.4392      2.00000
    149     -15.4069      2.00000
    150     -15.3919      2.00000
    151     -15.3831      2.00000
    152     -15.3762      2.00000
    153     -15.3474      2.00000
    154     -15.3281      2.00000
    155     -15.3160      2.00000
    156     -15.2856      2.00000
    157     -15.2671      2.00000
    158     -15.2391      2.00000
    159     -15.2211      2.00000
    160     -15.2146      2.00000
    161     -15.1984      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1777      2.00000
    165     -15.1742      2.00000
    166     -15.1614      2.00000
    167     -15.1572      2.00000
    168     -15.1357      2.00000
    169     -15.1091      2.00000
    170     -15.0957      2.00000
    171     -15.0762      2.00000
    172     -15.0678      2.00000
    173     -15.0476      2.00000
    174     -15.0398      2.00000
    175     -15.0266      2.00000
    176     -15.0040      2.00000
    177     -14.9978      2.00000
    178     -14.9890      2.00000
    179     -14.9748      2.00000
    180     -14.9585      2.00000
    181     -14.9339      2.00000
    182     -14.9228      2.00000
    183     -14.9104      2.00000
    184     -14.8921      2.00000
    185     -14.8876      2.00000
    186     -14.8658      2.00000
    187     -14.8548      2.00000
    188     -14.8401      2.00000
    189     -14.8300      2.00000
    190     -14.8205      2.00000
    191     -14.7900      2.00000
    192     -14.7643      2.00000
    193     -14.7574      2.00000
    194     -14.7368      2.00000
    195     -14.7238      2.00000
    196     -14.5565      2.00000
    197     -14.5290      2.00000
    198     -14.4522      2.00000
    199      -6.5155      2.00000
    200      -5.4212      2.00000
    201      -5.3072      2.00000
    202      -5.2884      2.00000
    203      -5.0862      2.00000
    204      -5.0730      2.00000
    205      -4.9863      2.00000
    206      -4.9624      2.00000
    207      -4.9572      2.00000
    208      -4.9359      2.00000
    209      -4.8806      2.00000
    210      -4.7987      2.00000
    211      -4.7890      2.00000
    212      -4.7488      2.00000
    213      -4.7033      2.00000
    214      -4.6742      2.00000
    215      -4.6635      2.00000
    216      -4.6020      2.00000
    217      -4.5344      2.00000
    218      -3.6619      2.00000
    219      -3.4819      2.00000
    220      -3.3996      2.00000
    221      -3.2732      2.00000
    222      -3.2476      2.00000
    223      -3.1934      2.00000
    224      -3.1382      2.00000
    225      -3.0888      2.00000
    226      -3.0661      2.00000
    227      -3.0470      2.00000
    228      -3.0058      2.00000
    229      -2.9837      2.00000
    230      -2.9720      2.00000
    231      -2.9641      2.00000
    232      -2.9563      2.00000
    233      -2.9183      2.00000
    234      -2.9080      2.00000
    235      -2.8598      2.00000
    236      -2.8248      2.00000
    237      -2.7989      2.00000
    238      -2.7902      2.00000
    239      -2.7658      2.00000
    240      -2.7354      2.00000
    241      -2.7271      2.00000
    242      -2.7202      2.00000
    243      -2.7099      2.00000
    244      -2.6984      2.00000
    245      -2.6898      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6217      2.00000
    249      -2.6162      2.00000
    250      -2.5873      2.00000
    251      -2.5727      2.00000
    252      -2.5673      2.00000
    253      -2.5526      2.00000
    254      -2.5362      2.00000
    255      -2.5104      2.00000
    256      -2.4921      2.00000
    257      -2.4750      2.00000
    258      -2.4439      2.00000
    259      -2.4173      2.00000
    260      -2.3884      2.00000
    261      -2.3836      2.00000
    262      -2.3713      2.00000
    263      -2.3422      2.00000
    264      -2.3275      2.00000
    265      -2.3069      2.00000
    266      -2.2808      2.00000
    267      -2.2503      2.00000
    268      -2.2171      2.00000
    269      -2.1970      2.00000
    270      -2.1841      2.00000
    271      -2.1753      2.00000
    272      -2.1432      2.00000
    273      -2.1219      2.00000
    274      -2.0831      2.00000
    275      -2.0194      2.00000
    276      -1.9426      2.00000
    277      -1.6218      2.00000
    278      -1.4488      2.00000
    279      -1.2245      2.00000
    280      -1.1643      2.00000
    281      -1.0975      2.00000
    282      -1.0666      2.00000
    283      -0.9977      2.00000
    284      -0.9878      2.00000
    285      -0.9588      2.00000
    286      -0.8739      2.00000
    287      -0.8526      2.00000
    288      -0.8428      2.00000
    289      -0.8021      2.00000
    290      -0.7894      2.00000
    291      -0.7679      2.00000
    292      -0.7445      2.00000
    293      -0.7386      2.00000
    294      -0.7246      2.00000
    295      -0.6892      2.00000
    296      -0.6738      2.00000
    297      -0.6581      2.00000
    298      -0.6419      2.00000
    299      -0.6320      2.00000
    300      -0.6209      2.00000
    301      -0.5993      2.00000
    302      -0.5605      2.00000
    303      -0.5481      2.00000
    304      -0.5441      2.00000
    305      -0.5378      2.00000
    306      -0.4921      2.00000
    307      -0.4772      2.00000
    308      -0.4509      2.00000
    309      -0.4485      2.00000
    310      -0.4217      2.00000
    311      -0.3905      2.00000
    312      -0.3851      2.00000
    313      -0.3798      2.00000
    314      -0.3628      2.00000
    315      -0.3395      2.00000
    316      -0.3228      2.00000
    317      -0.3069      2.00000
    318      -0.3009      2.00000
    319      -0.2844      2.00000
    320      -0.2785      2.00000
    321      -0.2683      2.00000
    322      -0.2413      2.00000
    323      -0.2357      2.00000
    324      -0.2256      2.00000
    325      -0.2134      2.00000
    326      -0.2040      2.00000
    327      -0.1807      2.00000
    328      -0.1578      2.00000
    329      -0.1530      2.00000
    330      -0.1404      2.00000
    331      -0.1181      2.00000
    332      -0.1147      2.00000
    333      -0.0833      2.00000
    334      -0.0680      2.00000
    335      -0.0421      2.00000
    336      -0.0156      2.00000
    337      -0.0062      2.00000
    338       0.0137      2.00000
    339       0.0203      2.00000
    340       0.0505      2.00000
    341       0.0645      2.00000
    342       0.0733      2.00000
    343       0.0778      2.00000
    344       0.1370      2.00000
    345       0.1545      2.00000
    346       0.1619      2.00000
    347       0.2030      2.00000
    348       0.2072      2.00000
    349       0.2293      2.00000
    350       0.2438      2.00000
    351       0.2542      2.00000
    352       0.2784      2.00000
    353       0.3050      2.00000
    354       0.3354      2.00000
    355       0.3416      2.00000
    356       0.3845      2.00000
    357       0.4048      2.00000
    358       0.4307      2.00000
    359       0.4497      2.00000
    360       0.4800      2.00000
    361       0.4918      2.00000
    362       0.5192      2.00000
    363       0.5512      2.00000
    364       0.5603      2.00000
    365       0.6525      2.00000
    366       0.6807      2.00000
    367       0.6982      2.00000
    368       0.7104      2.00000
    369       0.7254      2.00000
    370       0.7512      2.00000
    371       0.8308      2.00000
    372       0.8614      2.00000
    373       0.9081      2.00000
    374       0.9521      2.00000
    375       0.9535      2.00000
    376       1.0005      2.00000
    377       1.0070      2.00000
    378       1.0414      2.00000
    379       1.0577      2.00000
    380       1.0901      2.00000
    381       1.1030      2.00000
    382       1.1294      2.00000
    383       1.1416      2.00000
    384       1.1505      2.00000
    385       1.1788      2.00000
    386       1.2157      2.00000
    387       1.2187      2.00000
    388       1.2437      2.00000
    389       1.2472      2.00000
    390       1.2603      2.00000
    391       1.2644      2.00000
    392       1.2885      2.00000
    393       1.3039      2.00000
    394       1.3264      2.00000
    395       1.3344      2.00000
    396       1.3468      2.00000
    397       1.3736      2.00000
    398       1.3787      2.00000
    399       1.3869      2.00000
    400       1.4134      2.00000
    401       1.4174      2.00000
    402       1.4331      2.00000
    403       1.4447      2.00000
    404       1.4537      2.00000
    405       1.4692      2.00000
    406       1.4844      2.00000
    407       1.4951      2.00000
    408       1.5081      2.00000
    409       1.5204      2.00000
    410       1.5350      2.00000
    411       1.5557      2.00000
    412       1.5802      2.00000
    413       1.5918      2.00000
    414       1.6080      2.00000
    415       1.6219      2.00000
    416       1.6267      2.00000
    417       1.6469      2.00000
    418       1.6636      2.00000
    419       1.6869      2.00000
    420       1.7048      2.00000
    421       1.7214      2.00000
    422       1.7473      2.00000
    423       1.7625      2.00000
    424       1.7879      2.00000
    425       1.8040      2.00000
    426       1.8225      2.00000
    427       1.8323      2.00000
    428       1.8767      2.00000
    429       1.9331      2.00000
    430       1.9689      2.00000
    431       1.9894      2.00000
    432       2.0450      2.00000
    433       7.2552      0.00000
    434       7.8716      0.00000
    435       8.0151      0.00000
    436       8.0931      0.00000
    437       8.1062      0.00000
    438       8.1458      0.00000
    439       8.2911      0.00000
    440       8.3776      0.00000
    441       8.3882      0.00000
    442       8.4403      0.00000
    443       8.4645      0.00000
    444       8.5061      0.00000
    445       8.5349      0.00000
    446       8.5794      0.00000
    447       8.6319      0.00000
    448       8.6453      0.00000
    449       8.6804      0.00000
    450       8.7108      0.00000
    451       8.7426      0.00000
    452       8.7477      0.00000
    453       8.7569      0.00000
    454       8.7780      0.00000
    455       8.8205      0.00000
    456       8.8404      0.00000
    457       8.8711      0.00000
    458       8.8895      0.00000
    459       8.9165      0.00000
    460       8.9205      0.00000
    461       8.9392      0.00000
    462       8.9476      0.00000
    463       8.9896      0.00000
    464       9.0095      0.00000
    465       9.0362      0.00000
    466       9.0366      0.00000
    467       9.0607      0.00000
    468       9.0841      0.00000
    469       9.1066      0.00000
    470       9.1262      0.00000
    471       9.1396      0.00000
    472       9.1455      0.00000
    473       9.1648      0.00000
    474       9.1826      0.00000
    475       9.1963      0.00000
    476       9.2180      0.00000
    477       9.2293      0.00000
    478       9.2515      0.00000
    479       9.2737      0.00000
    480       9.2882      0.00000
    481       9.2984      0.00000
    482       9.3054      0.00000
    483       9.3270      0.00000
    484       9.3424      0.00000
    485       9.3586      0.00000
    486       9.3656      0.00000
    487       9.3814      0.00000
    488       9.3845      0.00000
    489       9.4037      0.00000
    490       9.4215      0.00000
    491       9.4382      0.00000
    492       9.4451      0.00000
    493       9.4656      0.00000
    494       9.4959      0.00000
    495       9.5049      0.00000
    496       9.5214      0.00000
    497       9.5277      0.00000
    498       9.5542      0.00000
    499       9.5551      0.00000
    500       9.5616      0.00000
    501       9.5760      0.00000
    502       9.5902      0.00000
    503       9.5967      0.00000
    504       9.6144      0.00000
    505       9.6263      0.00000
    506       9.6334      0.00000
    507       9.6395      0.00000
    508       9.6511      0.00000
    509       9.6705      0.00000
    510       9.6927      0.00000
    511       9.6939      0.00000
    512       9.7173      0.00000
    513       9.7238      0.00000
    514       9.7419      0.00000
    515       9.7579      0.00000
    516       9.7742      0.00000
    517       9.8147      0.00000
    518       9.8257      0.00000
    519       9.8441      0.00000
    520       9.8587      0.00000
    521       9.8612      0.00000
    522       9.8852      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2902      2.00000
      3     -36.2158      2.00000
      4     -36.1623      2.00000
      5     -36.1508      2.00000
      6     -36.1435      2.00000
      7     -36.0984      2.00000
      8     -35.9522      2.00000
      9     -35.8951      2.00000
     10     -35.8839      2.00000
     11     -35.8591      2.00000
     12     -35.8225      2.00000
     13     -35.7734      2.00000
     14     -35.7571      2.00000
     15     -35.7475      2.00000
     16     -35.7333      2.00000
     17     -35.7244      2.00000
     18     -35.7195      2.00000
     19     -35.6922      2.00000
     20     -35.6830      2.00000
     21     -35.6570      2.00000
     22     -35.5377      2.00000
     23     -35.5375      2.00000
     24     -35.5288      2.00000
     25     -35.5164      2.00000
     26     -35.5001      2.00000
     27     -35.4964      2.00000
     28     -35.4334      2.00000
     29     -35.4308      2.00000
     30     -35.4219      2.00000
     31     -18.8034      2.00000
     32     -18.6547      2.00000
     33     -18.6141      2.00000
     34     -18.3787      2.00000
     35     -18.3665      2.00000
     36     -18.3332      2.00000
     37     -18.2941      2.00000
     38     -18.2689      2.00000
     39     -18.2383      2.00000
     40     -18.2054      2.00000
     41     -18.1126      2.00000
     42     -18.1008      2.00000
     43     -18.0405      2.00000
     44     -18.0373      2.00000
     45     -18.0173      2.00000
     46     -17.9963      2.00000
     47     -17.9773      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6703      2.00000
     51     -17.5783      2.00000
     52     -17.5523      2.00000
     53     -17.5276      2.00000
     54     -17.5205      2.00000
     55     -17.4826      2.00000
     56     -17.4114      2.00000
     57     -17.3946      2.00000
     58     -17.3742      2.00000
     59     -17.3499      2.00000
     60     -17.3326      2.00000
     61     -17.3161      2.00000
     62     -17.3136      2.00000
     63     -17.2869      2.00000
     64     -17.2380      2.00000
     65     -17.2138      2.00000
     66     -17.2123      2.00000
     67     -17.2056      2.00000
     68     -17.1909      2.00000
     69     -17.1744      2.00000
     70     -17.1739      2.00000
     71     -17.1605      2.00000
     72     -17.1372      2.00000
     73     -17.1258      2.00000
     74     -17.1113      2.00000
     75     -17.0856      2.00000
     76     -17.0728      2.00000
     77     -17.0641      2.00000
     78     -17.0417      2.00000
     79     -17.0357      2.00000
     80     -17.0217      2.00000
     81     -17.0139      2.00000
     82     -17.0093      2.00000
     83     -16.9981      2.00000
     84     -16.9830      2.00000
     85     -16.9713      2.00000
     86     -16.9651      2.00000
     87     -16.9542      2.00000
     88     -16.9539      2.00000
     89     -16.9466      2.00000
     90     -16.9289      2.00000
     91     -16.9240      2.00000
     92     -16.9159      2.00000
     93     -16.9034      2.00000
     94     -16.8945      2.00000
     95     -16.8849      2.00000
     96     -16.8653      2.00000
     97     -16.8608      2.00000
     98     -16.8483      2.00000
     99     -16.8352      2.00000
    100     -16.8290      2.00000
    101     -16.8220      2.00000
    102     -16.8038      2.00000
    103     -16.7927      2.00000
    104     -16.7864      2.00000
    105     -16.7792      2.00000
    106     -16.7749      2.00000
    107     -16.7686      2.00000
    108     -16.7632      2.00000
    109     -16.7423      2.00000
    110     -16.7339      2.00000
    111     -16.7277      2.00000
    112     -16.7175      2.00000
    113     -16.7079      2.00000
    114     -16.6980      2.00000
    115     -16.6979      2.00000
    116     -16.6784      2.00000
    117     -16.6758      2.00000
    118     -16.6697      2.00000
    119     -16.6491      2.00000
    120     -16.6395      2.00000
    121     -16.6230      2.00000
    122     -16.6148      2.00000
    123     -16.5958      2.00000
    124     -16.5911      2.00000
    125     -16.5836      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5498      2.00000
    129     -16.5439      2.00000
    130     -16.5396      2.00000
    131     -16.5310      2.00000
    132     -16.4827      2.00000
    133     -16.4667      2.00000
    134     -16.4309      2.00000
    135     -16.4282      2.00000
    136     -16.3992      2.00000
    137     -16.3983      2.00000
    138     -16.3629      2.00000
    139     -16.3338      2.00000
    140     -15.8852      2.00000
    141     -15.7416      2.00000
    142     -15.7239      2.00000
    143     -15.6790      2.00000
    144     -15.5908      2.00000
    145     -15.5625      2.00000
    146     -15.5482      2.00000
    147     -15.4748      2.00000
    148     -15.4562      2.00000
    149     -15.4105      2.00000
    150     -15.4092      2.00000
    151     -15.3673      2.00000
    152     -15.3596      2.00000
    153     -15.3427      2.00000
    154     -15.3337      2.00000
    155     -15.3221      2.00000
    156     -15.2901      2.00000
    157     -15.2733      2.00000
    158     -15.2411      2.00000
    159     -15.2179      2.00000
    160     -15.2074      2.00000
    161     -15.2020      2.00000
    162     -15.1955      2.00000
    163     -15.1893      2.00000
    164     -15.1749      2.00000
    165     -15.1711      2.00000
    166     -15.1654      2.00000
    167     -15.1610      2.00000
    168     -15.1316      2.00000
    169     -15.1102      2.00000
    170     -15.0926      2.00000
    171     -15.0822      2.00000
    172     -15.0682      2.00000
    173     -15.0467      2.00000
    174     -15.0421      2.00000
    175     -15.0247      2.00000
    176     -15.0072      2.00000
    177     -14.9962      2.00000
    178     -14.9826      2.00000
    179     -14.9769      2.00000
    180     -14.9581      2.00000
    181     -14.9340      2.00000
    182     -14.9211      2.00000
    183     -14.9136      2.00000
    184     -14.8896      2.00000
    185     -14.8866      2.00000
    186     -14.8641      2.00000
    187     -14.8564      2.00000
    188     -14.8461      2.00000
    189     -14.8263      2.00000
    190     -14.8199      2.00000
    191     -14.7907      2.00000
    192     -14.7670      2.00000
    193     -14.7553      2.00000
    194     -14.7375      2.00000
    195     -14.7245      2.00000
    196     -14.5558      2.00000
    197     -14.5285      2.00000
    198     -14.4527      2.00000
    199      -6.5104      2.00000
    200      -5.4315      2.00000
    201      -5.3369      2.00000
    202      -5.2426      2.00000
    203      -5.0815      2.00000
    204      -5.0777      2.00000
    205      -4.9859      2.00000
    206      -4.9715      2.00000
    207      -4.9647      2.00000
    208      -4.9328      2.00000
    209      -4.8777      2.00000
    210      -4.7984      2.00000
    211      -4.7917      2.00000
    212      -4.7478      2.00000
    213      -4.7070      2.00000
    214      -4.6741      2.00000
    215      -4.6599      2.00000
    216      -4.5998      2.00000
    217      -4.5353      2.00000
    218      -3.6616      2.00000
    219      -3.4398      2.00000
    220      -3.3955      2.00000
    221      -3.2753      2.00000
    222      -3.2394      2.00000
    223      -3.1616      2.00000
    224      -3.1054      2.00000
    225      -3.1006      2.00000
    226      -3.0809      2.00000
    227      -3.0776      2.00000
    228      -3.0127      2.00000
    229      -2.9957      2.00000
    230      -2.9769      2.00000
    231      -2.9572      2.00000
    232      -2.9258      2.00000
    233      -2.9170      2.00000
    234      -2.9018      2.00000
    235      -2.8664      2.00000
    236      -2.8277      2.00000
    237      -2.8141      2.00000
    238      -2.7816      2.00000
    239      -2.7603      2.00000
    240      -2.7470      2.00000
    241      -2.7459      2.00000
    242      -2.7246      2.00000
    243      -2.7145      2.00000
    244      -2.7044      2.00000
    245      -2.6955      2.00000
    246      -2.6681      2.00000
    247      -2.6598      2.00000
    248      -2.6307      2.00000
    249      -2.6142      2.00000
    250      -2.5920      2.00000
    251      -2.5793      2.00000
    252      -2.5632      2.00000
    253      -2.5564      2.00000
    254      -2.5504      2.00000
    255      -2.5108      2.00000
    256      -2.4892      2.00000
    257      -2.4763      2.00000
    258      -2.4407      2.00000
    259      -2.4150      2.00000
    260      -2.3976      2.00000
    261      -2.3852      2.00000
    262      -2.3738      2.00000
    263      -2.3398      2.00000
    264      -2.3350      2.00000
    265      -2.2972      2.00000
    266      -2.2818      2.00000
    267      -2.2521      2.00000
    268      -2.2210      2.00000
    269      -2.2019      2.00000
    270      -2.1845      2.00000
    271      -2.1810      2.00000
    272      -2.1465      2.00000
    273      -2.1191      2.00000
    274      -2.0785      2.00000
    275      -2.0169      2.00000
    276      -1.9415      2.00000
    277      -1.6228      2.00000
    278      -1.5177      2.00000
    279      -1.2275      2.00000
    280      -1.1331      2.00000
    281      -1.0899      2.00000
    282      -1.0405      2.00000
    283      -0.9770      2.00000
    284      -0.9679      2.00000
    285      -0.9536      2.00000
    286      -0.9086      2.00000
    287      -0.8691      2.00000
    288      -0.8218      2.00000
    289      -0.8041      2.00000
    290      -0.7871      2.00000
    291      -0.7670      2.00000
    292      -0.7615      2.00000
    293      -0.7218      2.00000
    294      -0.7149      2.00000
    295      -0.6941      2.00000
    296      -0.6827      2.00000
    297      -0.6751      2.00000
    298      -0.6496      2.00000
    299      -0.6287      2.00000
    300      -0.6231      2.00000
    301      -0.6091      2.00000
    302      -0.5570      2.00000
    303      -0.5492      2.00000
    304      -0.5358      2.00000
    305      -0.5198      2.00000
    306      -0.4910      2.00000
    307      -0.4693      2.00000
    308      -0.4579      2.00000
    309      -0.4461      2.00000
    310      -0.4241      2.00000
    311      -0.3815      2.00000
    312      -0.3801      2.00000
    313      -0.3755      2.00000
    314      -0.3583      2.00000
    315      -0.3481      2.00000
    316      -0.3208      2.00000
    317      -0.3102      2.00000
    318      -0.2966      2.00000
    319      -0.2886      2.00000
    320      -0.2765      2.00000
    321      -0.2651      2.00000
    322      -0.2496      2.00000
    323      -0.2387      2.00000
    324      -0.2250      2.00000
    325      -0.2144      2.00000
    326      -0.2082      2.00000
    327      -0.1794      2.00000
    328      -0.1662      2.00000
    329      -0.1398      2.00000
    330      -0.1297      2.00000
    331      -0.1236      2.00000
    332      -0.1123      2.00000
    333      -0.0876      2.00000
    334      -0.0635      2.00000
    335      -0.0599      2.00000
    336      -0.0128      2.00000
    337       0.0057      2.00000
    338       0.0106      2.00000
    339       0.0272      2.00000
    340       0.0480      2.00000
    341       0.0753      2.00000
    342       0.0815      2.00000
    343       0.0869      2.00000
    344       0.1203      2.00000
    345       0.1592      2.00000
    346       0.1676      2.00000
    347       0.1996      2.00000
    348       0.2138      2.00000
    349       0.2215      2.00000
    350       0.2420      2.00000
    351       0.2527      2.00000
    352       0.2792      2.00000
    353       0.3017      2.00000
    354       0.3359      2.00000
    355       0.3477      2.00000
    356       0.3843      2.00000
    357       0.4062      2.00000
    358       0.4239      2.00000
    359       0.4551      2.00000
    360       0.4770      2.00000
    361       0.4921      2.00000
    362       0.5269      2.00000
    363       0.5511      2.00000
    364       0.5565      2.00000
    365       0.6508      2.00000
    366       0.6545      2.00000
    367       0.6801      2.00000
    368       0.7065      2.00000
    369       0.7230      2.00000
    370       0.8073      2.00000
    371       0.8257      2.00000
    372       0.8686      2.00000
    373       0.9093      2.00000
    374       0.9191      2.00000
    375       0.9554      2.00000
    376       0.9972      2.00000
    377       1.0233      2.00000
    378       1.0465      2.00000
    379       1.0526      2.00000
    380       1.0760      2.00000
    381       1.0877      2.00000
    382       1.1049      2.00000
    383       1.1462      2.00000
    384       1.1722      2.00000
    385       1.1960      2.00000
    386       1.2086      2.00000
    387       1.2247      2.00000
    388       1.2414      2.00000
    389       1.2485      2.00000
    390       1.2566      2.00000
    391       1.2729      2.00000
    392       1.2820      2.00000
    393       1.2932      2.00000
    394       1.3265      2.00000
    395       1.3399      2.00000
    396       1.3481      2.00000
    397       1.3742      2.00000
    398       1.3928      2.00000
    399       1.3963      2.00000
    400       1.4053      2.00000
    401       1.4171      2.00000
    402       1.4305      2.00000
    403       1.4330      2.00000
    404       1.4645      2.00000
    405       1.4723      2.00000
    406       1.4804      2.00000
    407       1.5093      2.00000
    408       1.5143      2.00000
    409       1.5221      2.00000
    410       1.5335      2.00000
    411       1.5565      2.00000
    412       1.5748      2.00000
    413       1.5982      2.00000
    414       1.6091      2.00000
    415       1.6164      2.00000
    416       1.6248      2.00000
    417       1.6461      2.00000
    418       1.6661      2.00000
    419       1.6921      2.00000
    420       1.7000      2.00000
    421       1.7143      2.00000
    422       1.7378      2.00000
    423       1.7667      2.00000
    424       1.7809      2.00000
    425       1.8054      2.00000
    426       1.8221      2.00000
    427       1.8389      2.00000
    428       1.8717      2.00000
    429       1.9337      2.00000
    430       1.9686      2.00000
    431       1.9914      2.00000
    432       2.0454      2.00000
    433       7.2110      0.00000
    434       7.9354      0.00000
    435       7.9909      0.00000
    436       8.0589      0.00000
    437       8.1205      0.00000
    438       8.1388      0.00000
    439       8.2748      0.00000
    440       8.3361      0.00000
    441       8.4045      0.00000
    442       8.4705      0.00000
    443       8.4880      0.00000
    444       8.5117      0.00000
    445       8.5637      0.00000
    446       8.6000      0.00000
    447       8.6099      0.00000
    448       8.6375      0.00000
    449       8.6658      0.00000
    450       8.6954      0.00000
    451       8.7148      0.00000
    452       8.7397      0.00000
    453       8.7706      0.00000
    454       8.7977      0.00000
    455       8.8268      0.00000
    456       8.8434      0.00000
    457       8.8545      0.00000
    458       8.8784      0.00000
    459       8.8992      0.00000
    460       8.9429      0.00000
    461       8.9582      0.00000
    462       8.9740      0.00000
    463       8.9955      0.00000
    464       9.0164      0.00000
    465       9.0305      0.00000
    466       9.0456      0.00000
    467       9.0552      0.00000
    468       9.0977      0.00000
    469       9.1141      0.00000
    470       9.1418      0.00000
    471       9.1519      0.00000
    472       9.1641      0.00000
    473       9.1871      0.00000
    474       9.1990      0.00000
    475       9.2140      0.00000
    476       9.2247      0.00000
    477       9.2364      0.00000
    478       9.2414      0.00000
    479       9.2562      0.00000
    480       9.2646      0.00000
    481       9.2959      0.00000
    482       9.3099      0.00000
    483       9.3354      0.00000
    484       9.3445      0.00000
    485       9.3576      0.00000
    486       9.3676      0.00000
    487       9.3747      0.00000
    488       9.3877      0.00000
    489       9.4039      0.00000
    490       9.4087      0.00000
    491       9.4331      0.00000
    492       9.4359      0.00000
    493       9.4651      0.00000
    494       9.4771      0.00000
    495       9.4922      0.00000
    496       9.5215      0.00000
    497       9.5382      0.00000
    498       9.5503      0.00000
    499       9.5678      0.00000
    500       9.5745      0.00000
    501       9.5862      0.00000
    502       9.5982      0.00000
    503       9.6027      0.00000
    504       9.6147      0.00000
    505       9.6267      0.00000
    506       9.6484      0.00000
    507       9.6576      0.00000
    508       9.6630      0.00000
    509       9.6854      0.00000
    510       9.7004      0.00000
    511       9.7067      0.00000
    512       9.7166      0.00000
    513       9.7224      0.00000
    514       9.7403      0.00000
    515       9.7633      0.00000
    516       9.7803      0.00000
    517       9.7970      0.00000
    518       9.8081      0.00000
    519       9.8258      0.00000
    520       9.8527      0.00000
    521       9.8616      0.00000
    522       9.8744      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.020  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.020  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.82073-16755.11473-15822.84198     4.78358     1.93289   -50.90629
  Hartree  5566.04813  5664.71218  6098.91286     4.04900     3.73915   -25.60152
  E(xc)   -4054.10111 -4053.41119 -4049.04477     0.14041    -0.23888    -0.10045
  Local   -1894.96648 -2174.78137 -3466.51340    -5.26902   -10.86117    71.59007
  n-local -2183.74190 -2182.91618 -2200.10349     0.14473     1.07440    -0.87334
  augment  1164.26432  1163.48690  1164.40446    -0.27127     0.15800     0.46741
  Kinetic 15141.94916 15124.42151 15062.40973    -5.92856     2.86802     5.28173
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.46513   -49.69941   -48.87310    -2.35112    -1.32759    -0.14238
  in kB     -47.39275   -48.59971   -47.79168    -2.29910    -1.29822    -0.13923
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.376E+01 0.100E+03   -.113E+03 0.587E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   -.122E-03 -.137E-03 0.314E-03
   0.975E+02 0.570E+01 0.983E+02   -.117E+03 0.265E+01 -.125E+03   0.198E+02 -.835E+01 0.266E+02   0.289E-03 0.238E-03 -.356E-03
   0.107E+03 0.766E+01 0.914E+02   -.125E+03 0.260E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.486E-04 0.453E-04 -.604E-04
   -.889E+02 0.401E+01 -.987E+02   0.105E+03 -.153E+02 0.125E+03   -.164E+02 0.113E+02 -.262E+02   -.378E-04 -.769E-04 -.138E-03
   -.113E+03 0.355E+01 -.106E+03   0.133E+03 -.124E+02 0.133E+03   -.194E+02 0.884E+01 -.272E+02   0.163E-03 -.382E-04 -.498E-04
   -.903E+02 -.836E+00 -.994E+02   0.108E+03 -.977E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.521E-04 -.878E-04 0.542E-04
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.947E+00 0.199E+02 0.265E+02   -.176E-04 -.110E-03 0.220E-03
   -.544E+02 0.758E+02 0.998E+02   0.576E+02 -.963E+02 -.127E+03   -.318E+01 0.205E+02 0.273E+02   -.379E-03 0.824E-04 -.353E-03
   -.652E+02 0.897E+02 0.846E+02   0.659E+02 -.110E+03 -.110E+03   -.690E+00 0.201E+02 0.250E+02   0.103E-03 -.855E-04 -.710E-04
   0.401E+02 -.742E+02 -.101E+03   -.391E+02 0.938E+02 0.128E+03   -.104E+01 -.196E+02 -.266E+02   -.174E-03 -.301E-04 -.175E-03
   0.677E+02 -.895E+02 -.103E+03   -.711E+02 0.110E+03 0.131E+03   0.340E+01 -.207E+02 -.275E+02   -.233E-03 -.366E-04 0.926E-04
   0.451E+02 -.744E+02 -.101E+03   -.448E+02 0.941E+02 0.128E+03   -.354E+00 -.197E+02 -.275E+02   -.190E-03 -.100E-03 0.251E-04
   -.417E+02 -.821E+02 0.102E+03   0.584E+02 0.919E+02 -.129E+03   -.168E+02 -.972E+01 0.270E+02   -.143E-03 -.211E-03 0.187E-03
   -.364E+02 -.837E+02 0.995E+02   0.530E+02 0.931E+02 -.127E+03   -.167E+02 -.941E+01 0.279E+02   -.608E-04 0.460E-03 0.186E-04
   -.437E+02 -.923E+02 0.105E+03   0.602E+02 0.100E+03 -.132E+03   -.166E+02 -.803E+01 0.266E+02   -.170E-03 -.311E-03 -.435E-03
   0.415E+02 0.698E+02 -.103E+03   -.586E+02 -.773E+02 0.130E+03   0.171E+02 0.755E+01 -.270E+02   -.825E-04 -.145E-04 -.311E-03
   0.560E+02 0.715E+02 -.982E+02   -.740E+02 -.777E+02 0.127E+03   0.179E+02 0.627E+01 -.290E+02   0.662E-03 0.169E-02 0.888E-03
   0.412E+02 0.757E+02 -.101E+03   -.584E+02 -.841E+02 0.129E+03   0.172E+02 0.840E+01 -.279E+02   0.485E-04 0.126E-03 0.173E-03
   -.912E+02 -.557E+01 0.101E+03   0.108E+03 -.370E+01 -.128E+03   -.172E+02 0.926E+01 0.274E+02   -.384E-04 -.153E-03 -.256E-05
   -.995E+02 -.124E+01 0.992E+02   0.116E+03 -.828E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   -.147E-03 -.538E-04 -.425E-04
   -.909E+02 -.152E+01 0.104E+03   0.108E+03 -.808E+01 -.131E+03   -.167E+02 0.961E+01 0.266E+02   -.234E-03 -.133E-03 -.794E-04
   0.855E+02 0.115E+01 -.102E+03   -.101E+03 0.940E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   -.317E-05 -.565E-04 0.917E-04
   0.908E+02 0.215E+01 -.920E+02   -.106E+03 0.845E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.112E-03 -.263E-04 -.146E-03
   0.842E+02 0.671E+01 -.101E+03   -.100E+03 0.312E+01 0.129E+03   0.161E+02 -.983E+01 -.282E+02   0.130E-03 0.666E-04 0.261E-04
   0.513E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.797E-01 -.199E+02 0.272E+02   -.153E-03 -.109E-06 0.605E-04
   0.575E+02 -.832E+02 0.996E+02   -.575E+02 0.103E+03 -.128E+03   0.126E-01 -.196E+02 0.283E+02   0.817E-04 -.144E-03 -.106E-03
   0.498E+02 -.791E+02 0.103E+03   -.495E+02 0.987E+02 -.130E+03   -.226E+00 -.196E+02 0.265E+02   0.721E-04 -.146E-03 -.900E-05
   -.445E+02 0.753E+02 -.101E+03   0.431E+02 -.947E+02 0.128E+03   0.147E+01 0.194E+02 -.272E+02   -.150E-03 -.126E-03 0.171E-03
   -.520E+02 0.812E+02 -.841E+02   0.491E+02 -.101E+03 0.109E+03   0.285E+01 0.196E+02 -.254E+02   -.362E-04 -.166E-03 -.200E-03
   -.504E+02 0.776E+02 -.989E+02   0.496E+02 -.977E+02 0.127E+03   0.785E+00 0.200E+02 -.280E+02   -.189E-03 -.118E-03 0.553E-04
   0.434E+02 0.842E+02 0.999E+02   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.179E-04 0.899E-04 -.560E-04
   0.529E+02 0.633E+02 0.110E+03   -.681E+02 -.728E+02 -.136E+03   0.153E+02 0.950E+01 0.260E+02   0.745E-05 0.282E-03 -.638E-04
   0.472E+02 0.818E+02 0.984E+02   -.646E+02 -.924E+02 -.124E+03   0.174E+02 0.105E+02 0.257E+02   0.187E-04 -.358E-03 0.167E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.947E+01 -.268E+02   -.123E-03 0.147E-04 0.631E-04
   -.498E+02 -.806E+02 -.103E+03   0.679E+02 0.896E+02 0.129E+03   -.181E+02 -.898E+01 -.256E+02   -.114E-03 0.885E-04 0.872E-05
   -.420E+02 -.852E+02 -.979E+02   0.595E+02 0.970E+02 0.125E+03   -.175E+02 -.118E+02 -.273E+02   0.919E-04 0.728E-03 -.342E-03
   -.641E+02 -.237E+02 -.210E+01   0.898E+02 0.429E+02 0.254E+01   -.258E+02 -.192E+02 -.441E+00   0.187E-04 -.968E-04 0.218E-03
   -.730E+02 -.268E+02 -.126E+02   0.990E+02 0.457E+02 0.141E+02   -.260E+02 -.189E+02 -.156E+01   0.112E-03 -.130E-03 -.180E-03
   -.623E+02 -.252E+02 -.107E+01   0.883E+02 0.443E+02 0.173E+01   -.260E+02 -.192E+02 -.657E+00   0.242E-03 0.223E-03 0.146E-03
   0.618E+02 0.240E+02 0.232E+01   -.876E+02 -.430E+02 -.290E+01   0.258E+02 0.190E+02 0.577E+00   -.588E-04 -.138E-03 -.437E-04
   0.743E+02 0.188E+02 0.251E+00   -.978E+02 -.407E+02 -.696E+00   0.235E+02 0.219E+02 0.444E+00   0.353E-03 -.448E-03 -.869E-04
   0.653E+02 0.228E+02 0.437E+01   -.910E+02 -.418E+02 -.455E+01   0.257E+02 0.191E+02 0.178E+00   0.123E-03 0.799E-04 -.900E-04
   0.524E+02 -.417E+02 -.178E+01   -.819E+02 0.544E+02 0.196E+01   0.295E+02 -.127E+02 -.187E+00   0.848E-04 -.190E-03 0.187E-03
   0.534E+02 -.371E+02 -.547E+01   -.829E+02 0.507E+02 0.530E+01   0.295E+02 -.136E+02 0.174E+00   0.130E-03 -.755E-04 -.201E-05
   0.507E+02 -.523E+02 0.793E+00   -.800E+02 0.652E+02 -.160E+00   0.293E+02 -.129E+02 -.633E+00   -.122E-03 0.216E-03 -.213E-03
   -.525E+02 0.456E+02 0.144E+01   0.819E+02 -.583E+02 -.170E+01   -.293E+02 0.127E+02 0.261E+00   0.719E-04 -.743E-04 -.183E-03
   -.584E+02 0.239E+02 0.664E+01   0.890E+02 -.356E+02 -.726E+01   -.306E+02 0.117E+02 0.621E+00   0.402E-03 0.667E-03 0.612E-04
   -.524E+02 0.419E+02 0.354E+01   0.818E+02 -.547E+02 -.356E+01   -.294E+02 0.128E+02 0.210E-01   -.195E-03 -.108E-03 0.913E-04
   0.115E+02 0.666E+02 0.446E+01   -.773E+01 -.984E+02 -.487E+01   -.372E+01 0.319E+02 0.406E+00   -.136E-03 0.850E-04 0.194E-03
   0.123E+02 0.706E+02 0.414E+01   -.802E+01 -.102E+03 -.497E+01   -.427E+01 0.317E+02 0.828E+00   -.123E-03 -.873E-04 -.850E-04
   0.909E+01 0.710E+02 0.125E+02   -.541E+01 -.103E+03 -.132E+02   -.368E+01 0.321E+02 0.713E+00   -.743E-04 -.311E-03 -.299E-03
   -.965E+01 -.690E+02 -.683E+01   0.617E+01 0.101E+03 0.751E+01   0.347E+01 -.320E+02 -.680E+00   -.127E-03 0.619E-04 -.128E-03
   0.153E+02 -.554E+02 -.556E+01   -.228E+02 0.866E+02 0.580E+01   0.754E+01 -.312E+02 -.238E+00   0.229E-04 0.854E-05 0.115E-05
   -.113E+02 -.657E+02 -.380E+01   0.759E+01 0.975E+02 0.461E+01   0.372E+01 -.318E+02 -.806E+00   -.710E-05 -.153E-03 0.137E-03
   -.860E+02 0.133E+02 0.639E+01   0.114E+03 0.148E+01 -.754E+01   -.285E+02 -.148E+02 0.114E+01   -.267E-04 -.146E-03 0.115E-03
   -.844E+02 0.860E+01 0.167E+02   0.113E+03 0.675E+01 -.197E+02   -.282E+02 -.153E+02 0.296E+01   0.201E-03 -.120E-03 0.634E-04
   -.876E+02 0.177E+02 0.686E+01   0.116E+03 -.281E+01 -.767E+01   -.285E+02 -.149E+02 0.801E+00   0.136E-03 -.502E-04 -.299E-03
   0.865E+02 -.133E+02 -.432E+01   -.115E+03 -.147E+01 0.419E+01   0.286E+02 0.147E+02 0.129E+00   0.641E-04 -.105E-03 -.650E-04
   0.673E+02 0.103E+02 -.219E+02   -.935E+02 -.271E+02 0.244E+02   0.263E+02 0.168E+02 -.245E+01   0.563E-04 -.160E-04 0.175E-03
   0.853E+02 -.122E+02 0.122E+01   -.114E+03 -.257E+01 -.113E+01   0.285E+02 0.148E+02 -.891E-01   0.933E-04 -.357E-04 0.131E-03
   0.317E+02 -.811E+02 0.515E+01   -.587E+02 0.983E+02 -.619E+01   0.270E+02 -.172E+02 0.104E+01   -.120E-03 -.127E-03 0.148E-03
   0.305E+02 -.798E+02 0.642E+01   -.576E+02 0.970E+02 -.875E+01   0.272E+02 -.173E+02 0.233E+01   0.931E-04 0.475E-04 0.724E-04
   0.324E+02 -.868E+02 0.464E+01   -.597E+02 0.104E+03 -.525E+01   0.273E+02 -.174E+02 0.615E+00   -.127E-03 0.596E-04 -.129E-03
   -.330E+02 0.819E+02 -.250E+01   0.601E+02 -.993E+02 0.211E+01   -.271E+02 0.174E+02 0.394E+00   -.245E-04 -.600E-04 -.383E-04
   -.562E+02 0.514E+02 -.169E+01   0.845E+02 -.648E+02 0.264E+01   -.282E+02 0.134E+02 -.951E+00   0.162E-03 0.160E-03 0.389E-04
   -.322E+02 0.800E+02 0.113E+01   0.593E+02 -.972E+02 -.108E+01   -.270E+02 0.172E+02 -.446E-01   -.163E-03 -.128E-04 0.158E-04
   0.547E+02 0.674E+02 -.324E+01   -.561E+02 -.995E+02 0.342E+01   0.140E+01 0.320E+02 -.171E+00   -.668E-04 0.396E-04 0.236E-03
   0.635E+02 0.687E+02 -.874E+01   -.658E+02 -.101E+03 0.883E+01   0.225E+01 0.321E+02 -.927E-01   0.281E-03 0.129E-03 -.298E-03
   0.525E+02 0.641E+02 -.118E+02   -.537E+02 -.960E+02 0.140E+02   0.124E+01 0.319E+02 -.223E+01   0.527E-04 -.117E-04 0.344E-03
   -.519E+02 -.672E+02 0.914E+01   0.532E+02 0.992E+02 -.112E+02   -.132E+01 -.320E+02 0.207E+01   -.852E-05 0.337E-04 -.688E-04
   -.407E+02 -.667E+02 0.260E+02   0.410E+02 0.987E+02 -.317E+02   -.314E+00 -.320E+02 0.567E+01   0.426E-03 0.300E-03 -.369E-03
   -.547E+02 -.687E+02 0.112E+02   0.561E+02 0.101E+03 -.126E+02   -.144E+01 -.321E+02 0.139E+01   0.634E-05 -.534E-04 -.243E-03
   -.398E-01 0.177E+00 0.309E+02   0.208E+00 0.312E+00 -.638E+02   -.170E+00 -.491E+00 0.329E+02   -.406E-04 -.150E-04 0.143E-03
   -.273E+01 -.154E+01 0.198E+02   0.440E+01 0.557E+01 -.527E+02   -.166E+01 -.402E+01 0.329E+02   0.840E-04 0.261E-03 -.556E-04
   0.228E+01 0.261E+01 0.516E+02   -.207E+01 -.185E+01 -.844E+02   -.208E+00 -.763E+00 0.328E+02   0.653E-04 -.144E-04 -.749E-03
   -.488E+00 0.150E+00 0.278E+02   0.873E+00 0.629E+00 -.606E+02   -.385E+00 -.779E+00 0.329E+02   -.884E-04 -.149E-04 -.201E-03
   0.396E+02 0.900E+02 0.140E+01   -.501E+02 -.119E+03 -.235E+02   0.105E+02 0.288E+02 0.222E+02   -.408E-03 -.416E-03 0.139E-02
   0.448E+00 -.746E-01 0.354E+02   -.319E+00 0.704E+00 -.683E+02   -.130E+00 -.631E+00 0.329E+02   -.496E-04 -.459E-04 0.124E-03
   0.107E+03 0.467E+02 0.431E+01   -.105E+03 -.475E+02 -.421E+01   -.191E+01 0.807E+00 -.107E+00   -.109E-03 -.271E-03 0.276E-03
   0.100E+03 0.347E+02 -.272E+02   -.985E+02 -.357E+02 0.258E+02   -.187E+01 0.987E+00 0.135E+01   0.241E-03 0.508E-03 -.253E-03
   0.115E+03 0.549E+02 0.203E+02   -.113E+03 -.556E+02 -.194E+02   -.186E+01 0.713E+00 -.890E+00   0.320E-03 0.736E-03 -.559E-04
   -.108E+03 -.483E+02 -.494E+01   0.106E+03 0.490E+02 0.449E+01   0.200E+01 -.755E+00 0.451E+00   -.121E-04 -.658E-04 -.128E-03
   -.122E+03 -.801E+02 -.973E+01   0.119E+03 0.789E+02 0.962E+01   0.313E+01 0.120E+01 0.105E+00   0.108E-03 0.638E-03 -.125E-03
   -.107E+03 -.456E+02 0.178E+02   0.105E+03 0.464E+02 -.172E+02   0.199E+01 -.796E+00 -.559E+00   -.938E-04 -.121E-03 -.124E-03
   -.963E+02 0.691E+02 0.481E+01   0.960E+02 -.670E+02 -.478E+01   0.338E+00 -.207E+01 -.300E-01   -.214E-03 -.316E-03 0.359E-03
   -.963E+02 0.669E+02 -.154E+02   0.960E+02 -.651E+02 0.145E+02   0.258E+00 -.185E+01 0.903E+00   0.324E-03 0.342E-04 0.648E-04
   -.978E+02 0.779E+02 0.272E+02   0.976E+02 -.758E+02 -.265E+02   0.133E+00 -.205E+01 -.740E+00   -.186E-03 -.426E-03 -.451E-03
   0.919E+02 -.701E+02 -.228E+01   -.916E+02 0.679E+02 0.207E+01   -.300E+00 0.212E+01 0.205E+00   0.213E-04 -.788E-04 -.304E-03
   0.108E+03 -.373E+02 -.428E+01   -.106E+03 0.355E+02 0.451E+01   -.221E+01 0.182E+01 -.229E+00   0.160E-03 -.436E-03 0.122E-03
   0.954E+02 -.696E+02 0.137E+02   -.951E+02 0.675E+02 -.132E+02   -.298E+00 0.212E+01 -.568E+00   -.340E-03 -.144E-03 0.158E-03
   -.117E+02 -.118E+03 0.614E+01   0.101E+02 0.116E+03 -.601E+01   0.163E+01 0.135E+01 -.134E+00   -.237E-03 -.169E-03 0.255E-03
   -.984E+01 -.117E+03 -.151E+02   0.839E+01 0.116E+03 0.146E+02   0.145E+01 0.144E+01 0.585E+00   -.231E-03 0.158E-03 0.255E-04
   -.690E+01 -.119E+03 0.355E+02   0.529E+01 0.118E+03 -.344E+02   0.161E+01 0.122E+01 -.105E+01   0.483E-03 -.189E-03 -.448E-03
   0.130E+02 0.113E+03 -.478E+01   -.114E+02 -.111E+03 0.439E+01   -.164E+01 -.129E+01 0.391E+00   -.220E-03 0.260E-04 -.264E-03
   -.560E+02 0.106E+03 -.786E+01   0.548E+02 -.103E+03 0.768E+01   0.127E+01 -.257E+01 0.174E+00   -.104E-02 0.698E-04 -.153E-03
   0.116E+02 0.117E+03 0.123E+02   -.995E+01 -.116E+03 -.119E+02   -.164E+01 -.129E+01 -.456E+00   -.247E-04 -.351E-03 0.161E-03
   0.659E+01 0.549E+01 -.710E+02   -.639E+01 -.538E+01 0.705E+02   -.193E+00 -.105E+00 0.530E+00   0.611E-04 -.100E-03 -.376E-03
   -.560E+01 -.174E+02 -.295E+02   0.533E+01 0.169E+02 0.305E+02   0.269E+00 0.473E+00 -.988E+00   0.614E-03 -.287E-03 0.230E-03
   0.279E+01 -.113E+01 -.449E+02   -.274E+01 0.109E+01 0.453E+02   -.520E-01 0.361E-01 -.437E+00   -.450E-04 -.701E-03 0.249E-03
   -.510E+00 0.846E+01 0.364E+02   0.622E+00 -.829E+01 -.372E+02   -.110E+00 -.172E+00 0.823E+00   0.348E-03 -.728E-03 -.458E-03
   0.772E+00 -.370E+01 0.644E+02   -.115E+01 0.388E+01 -.635E+02   0.377E+00 -.177E+00 -.859E+00   -.566E-04 0.543E-03 -.184E-04
   -.208E+01 -.401E+00 0.586E+02   0.205E+01 0.411E+00 -.585E+02   0.333E-01 -.103E-01 -.151E+00   -.293E-03 -.133E-03 0.397E-03
   0.363E+01 -.883E+00 -.599E+02   -.354E+01 0.849E+00 0.598E+02   -.901E-01 0.314E-01 0.168E+00   -.240E-03 -.530E-03 0.238E-03
   0.116E+02 -.149E+02 -.629E+02   -.118E+02 0.147E+02 0.621E+02   0.194E+00 0.181E+00 0.734E+00   0.306E-03 0.241E-03 0.121E-04
   0.435E+01 -.355E+01 -.379E+02   -.431E+01 0.352E+01 0.387E+02   -.324E-01 0.251E-01 -.831E+00   0.720E-04 -.728E-03 -.255E-03
   -.321E+01 0.378E+01 0.444E+02   0.319E+01 -.373E+01 -.448E+02   0.218E-01 -.499E-01 0.435E+00   0.113E-04 -.370E-03 0.234E-03
   -.192E+01 0.218E+02 0.315E+02   0.218E+01 -.217E+02 -.324E+02   -.266E+00 -.753E-01 0.921E+00   0.244E-03 0.481E-03 -.820E-04
   -.544E+01 -.253E+01 0.696E+02   0.528E+01 0.252E+01 -.690E+02   0.158E+00 0.149E-01 -.541E+00   -.792E-04 0.280E-03 -.261E-03
   0.101E+02 0.415E+02 0.223E+01   -.111E+02 -.407E+02 -.206E+01   0.102E+01 -.749E+00 -.186E+00   0.162E-03 0.291E-03 0.228E-03
   0.129E+02 0.395E+02 0.441E+01   -.138E+02 -.389E+02 -.453E+01   0.966E+00 -.683E+00 0.133E+00   0.668E-04 -.978E-04 -.113E-03
   0.838E+01 0.455E+02 0.349E+01   -.933E+01 -.447E+02 -.297E+01   0.952E+00 -.744E+00 -.519E+00   0.130E-03 -.305E-04 0.114E-03
   -.769E+01 -.424E+02 -.108E+01   0.867E+01 0.416E+02 0.887E+00   -.977E+00 0.799E+00 0.195E+00   0.112E-03 0.204E-03 -.559E-04
   -.172E+02 -.295E+02 -.709E+01   0.191E+02 0.285E+02 0.691E+01   -.184E+01 0.101E+01 0.168E+00   0.670E-04 -.148E-03 -.423E-04
   -.102E+02 -.406E+02 0.269E+01   0.112E+02 0.398E+02 -.229E+01   -.103E+01 0.803E+00 -.400E+00   0.137E-03 0.147E-03 -.440E-04
   -.411E+02 -.129E+02 0.175E+01   0.409E+02 0.117E+02 -.165E+01   0.170E+00 0.126E+01 -.108E+00   0.197E-03 0.158E-03 0.143E-03
   -.433E+02 -.174E+02 0.174E+01   0.430E+02 0.160E+02 -.224E+01   0.302E+00 0.135E+01 0.513E+00   -.129E-03 0.140E-04 -.510E-04
   -.440E+02 -.124E+02 0.813E+00   0.437E+02 0.113E+02 -.205E+00   0.252E+00 0.102E+01 -.604E+00   -.760E-04 0.116E-03 -.829E-04
   0.397E+02 0.132E+02 -.499E+00   -.396E+02 -.119E+02 0.535E+00   -.175E+00 -.126E+01 -.336E-01   0.168E-03 0.440E-04 -.868E-04
   0.453E+02 -.411E+01 -.179E+01   -.454E+02 0.618E+01 0.191E+01   0.876E-01 -.209E+01 -.135E+00   -.145E-03 0.406E-05 0.506E-04
   0.411E+02 0.129E+02 0.266E+01   -.409E+02 -.116E+02 -.228E+01   -.191E+00 -.135E+01 -.387E+00   0.108E-03 0.157E-03 0.183E-03
   0.312E+02 -.286E+02 0.125E+00   -.301E+02 0.291E+02 0.490E-01   -.114E+01 -.515E+00 -.178E+00   0.985E-04 0.168E-03 0.236E-03
   0.323E+02 -.295E+02 -.620E+01   -.314E+02 0.299E+02 0.589E+01   -.834E+00 -.359E+00 0.324E+00   -.557E-04 0.926E-04 0.275E-04
   0.292E+02 -.358E+02 0.270E+01   -.280E+02 0.363E+02 -.200E+01   -.114E+01 -.521E+00 -.705E+00   -.117E-03 -.650E-04 -.101E-03
   -.301E+02 0.280E+02 0.136E+01   0.289E+02 -.285E+02 -.154E+01   0.118E+01 0.552E+00 0.176E+00   0.447E-04 0.107E-03 -.883E-04
   -.163E+02 0.159E+02 0.119E+02   0.162E+02 -.161E+02 -.968E+01   0.147E+00 0.137E+00 -.220E+01   -.124E-03 -.646E-04 -.188E-04
   -.320E+02 0.280E+02 0.351E+01   0.308E+02 -.285E+02 -.311E+01   0.121E+01 0.440E+00 -.393E+00   0.282E-04 0.157E-03 0.713E-04
   0.694E+00 0.147E+01 -.747E+02   -.787E+00 -.163E+01 0.826E+02   0.941E-01 0.162E+00 -.786E+01   -.141E-04 -.113E-04 -.299E-04
   0.147E+01 -.112E+01 -.775E+02   -.117E+01 0.238E+01 0.854E+02   -.299E+00 -.127E+01 -.799E+01   -.423E-04 -.880E-04 -.484E-04
   0.166E+00 0.924E+00 -.749E+02   -.190E+00 -.106E+01 0.828E+02   0.221E-01 0.132E+00 -.785E+01   0.317E-07 -.143E-05 0.167E-04
   0.299E+00 0.895E+00 -.751E+02   -.340E+00 -.100E+01 0.830E+02   0.396E-01 0.103E+00 -.785E+01   -.273E-05 -.297E-05 0.216E-04
   -.785E+01 -.119E+02 0.239E+02   0.943E+01 0.160E+02 -.265E+02   -.158E+01 -.408E+01 0.263E+01   -.130E-05 0.567E-04 -.132E-04
   0.576E+00 0.182E+01 -.736E+02   -.625E+00 -.205E+01 0.815E+02   0.510E-01 0.232E+00 -.783E+01   -.109E-05 -.831E-05 0.567E-04
   0.322E+01 0.826E+01 -.752E+02   -.362E+01 -.919E+01 0.831E+02   0.409E+00 0.947E+00 -.785E+01   -.309E-04 -.252E-04 -.273E-04
 -----------------------------------------------------------------------------------------------
   -.684E+01 -.149E+02 -.141E+03   -.265E-12 0.622E-13 -.156E-12   0.684E+01 0.149E+02 0.141E+03   0.790E-03 -.743E-03 -.804E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83142      0.69636      0.43135        -0.002302     -0.003885      0.003067
      2.74876      0.64551      7.37506        -0.001478      0.006621     -0.008777
      2.83085      0.68276     14.24659        -0.004542      0.002465     -0.004854
      1.89471      7.52744      6.37974        -0.003353      0.001992     -0.004132
      2.09851      7.57977     13.25362         0.005814     -0.001494      0.007524
      1.90534      7.54675     20.20725        -0.000826     -0.003041     -0.003399
      7.56643      2.11945      0.44655        -0.001377     -0.001640      0.002391
      7.65021      2.09229      7.38594        -0.004090     -0.002823     -0.008940
      7.49965      2.13282     14.28428         0.006108     -0.000480     -0.001600
     -2.70136      6.12315      6.36469        -0.003976     -0.000421     -0.000983
     -2.90264      6.21585     13.21882        -0.003525      0.006242      0.008536
     -2.73258      6.13537     20.19117        -0.002994     -0.002956     -0.003360
      3.94478      5.44334      0.41384        -0.003155     -0.006393      0.002530
      3.93450      5.37926      7.32567         0.002561      0.006468     -0.002669
      3.91593      5.32013     14.18137        -0.001189     -0.004257     -0.005768
      0.83101      2.92853      6.41065         0.000323     -0.002961     -0.000117
      0.82580      2.90448     13.40378         0.002465      0.015381      0.022321
      0.83493      2.90971     20.23299         0.001005      0.003742     -0.002169
      1.91981      7.60262      3.88238        -0.001755     -0.001388     -0.000126
      1.94138      7.55204     10.77032        -0.002286      0.002479      0.002475
      1.90638      7.58189     17.70470        -0.004927     -0.002433     -0.000716
      2.92988      0.72732      2.93307        -0.001991     -0.001062      0.003100
      3.00551      0.71710      9.87228         0.000057      0.001183     -0.005016
      2.91241      0.67613     16.74823         0.001896     -0.000752     -0.000622
     -2.72617      6.15245      3.86347        -0.004529     -0.000493     -0.001386
     -2.74964      6.16523     10.74011         0.001128     -0.000190      0.001665
     -2.73452      6.14783     17.68873         0.002147     -0.001018     -0.001092
      7.45408      2.16064      2.94496        -0.003613     -0.004590      0.004022
      7.36706      2.16381      9.86779         0.002810     -0.001167     -0.005705
      7.44254      2.14770     16.78263        -0.000699     -0.000299     -0.000848
      0.82606      2.73478      3.91354         0.001941      0.001564      0.002058
      0.76407      2.43494     10.96970        -0.002187     -0.002141      0.006597
      0.81448      2.78143     17.73721        -0.003369     -0.009366     -0.000668
      3.96243      5.43808      2.91593        -0.001563     -0.002294     -0.002856
      3.96663      5.38256      9.83377        -0.001136     -0.000055     -0.004705
      3.95561      5.50096     16.69112         0.002205      0.011802     -0.003347
     -0.84157      4.03348      1.70243        -0.010200     -0.008619      0.000794
     -0.82313      4.00258      8.69052        -0.002000     -0.006733     -0.002015
     -0.87145      4.02691     15.53560         0.010388      0.008048      0.003664
      5.62711      4.25365      5.10190        -0.013653     -0.011595      0.000406
      5.69097      4.17127     11.98772         0.008810     -0.002029     -0.001208
      5.61400      4.25145     18.92730         0.002146      0.002448     -0.003620
      1.71394      5.53204      1.67796         0.005713     -0.005491     -0.000889
      1.71381      5.53688      8.59737         0.008066     -0.004780     -0.000810
      1.70830      5.50722     15.47645        -0.008055      0.004872     -0.000116
      3.06366      2.74402      5.14304         0.007017     -0.003732      0.000044
      3.04749      2.65904     12.08350        -0.004900      0.006607      0.000652
      3.06443      2.74172     18.95414        -0.007583      0.000030      0.000477
     -0.85754      6.99952      1.65474        -0.002894      0.000588     -0.000450
     -0.82992      6.99542      8.55867        -0.004254      0.008757     -0.001997
     -0.87470      6.96100     15.44448        -0.001025     -0.011304     -0.004107
      5.66233      1.29081      5.16944        -0.004254      0.008012     -0.001407
      5.66039      1.24306     12.06605         0.000215      0.001664      0.001335
      5.64119      1.27611     18.97877         0.000875     -0.010886      0.002221
      5.03321      1.03761      1.61299        -0.005168     -0.003753     -0.001024
      5.01531      1.04893      8.44126         0.005787      0.001963      0.000901
      5.02601      0.99862     15.43314         0.000500     -0.002636     -0.004450
     -0.25058      7.25866      5.12175        -0.000779     -0.000404     -0.000102
     -0.12877      7.17516     12.13561        -0.002982      0.000001      0.002622
     -0.24839      7.23825     18.95180        -0.002457     -0.002742      0.002814
      6.15243      3.84350      1.62733        -0.004060     -0.002021      0.000031
      6.16601      3.83919      8.47913         0.004344     -0.001762      0.001495
      6.12425      3.84910     15.48602         0.001907      0.000485     -0.000856
     -1.36384      4.42824      5.09872        -0.008057      0.002180      0.000347
     -1.36468      4.55225     12.07213         0.005227      0.002112      0.001576
     -1.37585      4.43685     18.93442        -0.004225      0.000698     -0.000853
      3.15907      3.41123      1.67309        -0.000591     -0.005956      0.001651
      3.10079      3.37827      8.61056         0.004525     -0.001498     -0.003569
      3.15742      3.38731     15.56919         0.000732      0.000087      0.009148
      1.61649      4.86093      5.04012         0.001299     -0.004612      0.001638
      1.57632      4.72071     11.84487         0.003032      0.004238     -0.007774
      1.62941      4.86866     18.88855        -0.001605     -0.004331     -0.006871
      0.00634      0.00679      1.90422        -0.001788     -0.002021      0.001582
      4.74953      8.23332      8.79552         0.004025      0.007481     -0.005478
      4.77336      8.28220     15.71946         0.002179      0.002367     -0.008542
     -0.00224     -0.01053      5.36904        -0.000659      0.000531      0.004081
      9.64129      0.24780     12.07509        -0.001096      0.003449      0.043553
      0.00168      0.00546     19.16907        -0.001428     -0.002264      0.002093
      1.20009      2.07519      1.67215        -0.002229     -0.001460     -0.000431
      1.14518      2.03133      8.53180         0.003002      0.004877      0.002839
      1.21069      2.05807     15.58217         0.002924      0.002091      0.000703
      3.57360      6.19465      5.08667        -0.001419      0.000718     -0.000226
      3.54297      6.06479     12.00218         0.001444      0.004175     -0.002553
      3.58488      6.20013     18.94529        -0.000566     -0.001998     -0.001538
      7.16527      0.00545      1.66145        -0.001534     -0.003204     -0.000372
      7.13651     -0.00832      8.51936         0.002828     -0.001633      0.000967
      7.16856     -0.00434     15.53180         0.000124      0.000299     -0.000564
      2.38417      0.00241      5.09156        -0.000469     -0.002402      0.000250
      2.64587     -0.02384     12.03449        -0.000543      0.001750     -0.001669
      2.39545     -0.00274     18.96362        -0.001620     -0.000375     -0.000721
     -3.57838      6.20535      1.64963        -0.000877     -0.001618     -0.000478
     -3.58397      6.18723      8.49599         0.000228      0.002498      0.001812
      5.96829      6.21144     15.50423         0.001502     -0.000820     -0.001731
     -1.19791      2.06153      5.10467         0.000582      0.001077     -0.001160
      7.94260      2.29510     12.06266        -0.005884      0.002657     -0.001632
     -1.19536      2.07619     18.97965        -0.001697     -0.002329      0.000429
      0.02222      5.48443      6.82288        -0.000361     -0.000044      0.000230
      0.04797      5.40329     13.81969         0.004073     -0.001511     -0.001827
      0.01631      5.49523     20.69186        -0.000740     -0.004877      0.000692
      4.74674      2.82207      6.79065         0.002509     -0.002893      0.001178
      4.72812      2.77954     13.80657        -0.001697      0.003509     -0.000349
      4.76443      2.78488     20.66915        -0.001388     -0.000692     -0.001547
      4.79478      2.73579      3.38430        -0.001412     -0.002854     -0.001201
      4.75570      2.70479     10.24884         0.001168      0.000990      0.001778
      4.79668      2.70803     17.26591         0.001824     -0.006296     -0.000328
     -0.01500      5.55579      3.36480        -0.000845     -0.002800      0.000543
     -0.01244      5.60124     10.25916         0.000473      0.003310     -0.001255
     -0.01828      5.53854     17.23435        -0.002058      0.003257      0.000136
      3.67960      0.25811      1.65708         0.002426     -0.005363     -0.007457
      3.67799      0.24898      8.54766         0.001550     -0.014398      0.013161
      3.67130      0.22163     15.47604         0.001137      0.012233      0.001513
      1.10795      8.02927      5.13490         0.003115     -0.017652      0.003988
      1.20219      7.99383     12.06023        -0.003156      0.003636     -0.012732
      1.10565      8.01736     18.96657         0.000003      0.008473      0.004101
      7.50361      3.06105      1.68047         0.010448      0.006310     -0.005912
      7.50627      3.04988      8.59194         0.000344      0.011253      0.008627
      7.47129      3.06266     15.53464        -0.010972     -0.010340      0.004315
     -2.71209      5.21725      5.10278         0.020001      0.007201      0.002575
     -2.75916      5.26923     12.00506         0.000265     -0.009773     -0.014480
     -2.72743      5.22111     18.93973        -0.001765     -0.006808     -0.000179
      3.15962      4.97376      1.67180        -0.006466      0.006918     -0.003470
      3.14211      4.94058      8.58748        -0.006796      0.011200      0.008441
      3.15386      4.94752     15.49203         0.010151      0.000839      0.000526
      1.61692      3.30068      5.12002        -0.011153      0.005767     -0.004406
      1.59032      3.18327     12.08887         0.025179      0.009242     -0.010186
      1.62173      3.30840     18.95765         0.008091     -0.003175      0.006862
     -4.79017      8.24079      6.34684         0.000652      0.002891     -0.007175
      0.13453      0.42536     13.03926        -0.005132     -0.007576     -0.011819
     -0.00130     -0.01163     20.14801        -0.002022     -0.003961     -0.000275
      0.00131     -0.00667      2.88255        -0.001465     -0.002729     -0.002303
      0.41380      1.12600     11.58165         0.003607      0.013236      0.013752
      4.76677      8.25346     16.69909         0.001676     -0.000574     -0.008952
      4.69883      8.11543      9.76257         0.010267      0.019953      0.010093
 -----------------------------------------------------------------------------------
    total drift:                                0.002324     -0.013428     -0.004571


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.74973035 eV

  energy  without entropy=     -941.74973035  energy(sigma->0) =     -941.74973035
 
 d Force =-0.2176016E-02[-0.260E-02,-0.175E-02]  d Energy =-0.2139771E-02-0.362E-04
 d Force = 0.3530902E-01[ 0.437E-01, 0.269E-01]  d Ewald  = 0.3530196E-01 0.706E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.46513     -2.35112     -0.14238
     -2.35112    -49.69941     -1.32759
     -0.14238     -1.32759    -48.87310
  FORCES: max atom, RMS     0.043703    0.009794
  FORCE total and by dimension    0.112948    0.043553
  Stress total and by dimension   84.982944   49.699407
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.615E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.0642
 eigenvalue spectrum of G is  1.0642


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.48 KBytes
  max/ min on nodes  :       5770.62       4784.14

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time   13.22: real time   13.27


----------------------------------------- Iteration  113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3587448E-02  (-0.2455893E+00)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8745584 magnetization 

 Broyden mixing:
  rms(total) = 0.30483E-01    rms(broyden)= 0.30265E-01
  rms(prec ) = 0.31099E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.76690962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10549236
  PAW double counting   =    101794.29296660  -101790.51283921
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77155064
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74614280 eV

  energy without entropy =     -941.74614280  energy(sigma->0) =     -941.74614280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5666565E-02  (-0.6331444E-02)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8745988 magnetization 

 Broyden mixing:
  rms(total) = 0.14235E-01    rms(broyden)= 0.14182E-01
  rms(prec ) = 0.14867E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9281
  0.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.75304921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10503187
  PAW double counting   =    101794.96603726  -101791.18940647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.78712054
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75180937 eV

  energy without entropy =     -941.75180937  energy(sigma->0) =     -941.75180937


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  5034
 total energy-change (2. order) : 0.3794092E-03  (-0.1783854E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8743361 magnetization 

 Broyden mixing:
  rms(total) = 0.91789E-02    rms(broyden)= 0.91728E-02
  rms(prec ) = 0.96258E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6611
  1.0419  2.2804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.78156160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10733898
  PAW double counting   =    101794.45746088  -101790.68163450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75973145
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75142996 eV

  energy without entropy =     -941.75142996  energy(sigma->0) =     -941.75142996


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4300
 total energy-change (2. order) : 0.7935231E-04  (-0.1297959E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8740606 magnetization 

 Broyden mixing:
  rms(total) = 0.33455E-02    rms(broyden)= 0.33416E-02
  rms(prec ) = 0.35465E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3138
  2.2396  0.9003  0.8014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.80586791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10929021
  PAW double counting   =    101793.40332413  -101789.62649244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73830231
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75135061 eV

  energy without entropy =     -941.75135061  energy(sigma->0) =     -941.75135061


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.11
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.52: real time    1.52

 eigenvalue-minimisations  :  6275
 total energy-change (2. order) : 0.3454427E-04  (-0.6533711E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8740036 magnetization 

 Broyden mixing:
  rms(total) = 0.18661E-02    rms(broyden)= 0.18659E-02
  rms(prec ) = 0.19719E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4116
  2.2907  1.2181  1.2181  0.9197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.80183638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10895050
  PAW double counting   =    101793.35992864  -101789.58262720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74242934
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75131606 eV

  energy without entropy =     -941.75131606  energy(sigma->0) =     -941.75131606


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.37: real time    1.37

 eigenvalue-minimisations  :  5307
 total energy-change (2. order) : 0.9058567E-06  (-0.9275295E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8740253 magnetization 

 Broyden mixing:
  rms(total) = 0.78869E-03    rms(broyden)= 0.78709E-03
  rms(prec ) = 0.83858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3769
  2.4319  1.0461  1.0461  1.1803  1.1803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.79930226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10863830
  PAW double counting   =    101793.19998851  -101789.42121037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74612705
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75131516 eV

  energy without entropy =     -941.75131516  energy(sigma->0) =     -941.75131516


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.34

 eigenvalue-minimisations  :  5117
 total energy-change (2. order) : 0.1085558E-05  (-0.1627664E-05)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8739813 magnetization 

 Broyden mixing:
  rms(total) = 0.39305E-03    rms(broyden)= 0.39288E-03
  rms(prec ) = 0.41192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4638
  2.6234  2.0771  1.0030  0.9791  1.0501  1.0501

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.80293901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10889131
  PAW double counting   =    101793.21857911  -101789.43952361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74301961
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75131407 eV

  energy without entropy =     -941.75131407  energy(sigma->0) =     -941.75131407


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  113(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2895
 total energy-change (2. order) : 0.9720679E-08  (-0.2730557E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8739813 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.16170275
  -Hartree energ DENC   =    -17329.80385406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10889025
  PAW double counting   =    101793.22198622  -101789.44194175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74309244
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75131406 eV

  energy without entropy =     -941.75131406  energy(sigma->0) =     -941.75131406


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2367       2 -71.5242       3 -71.6011       4 -71.3381       5 -71.8462
       6 -71.2617       7 -71.2307       8 -71.4962       9 -71.6632      10 -71.3227
      11 -71.7896      12 -71.2475      13 -71.2340      14 -71.5258      15 -71.6290
      16 -71.3455      17 -71.8310      18 -71.2711      19 -71.2862      20 -71.8242
      21 -71.3468      22 -71.2078      23 -71.5996      24 -71.4705      25 -71.3059
      26 -71.8157      27 -71.3332      28 -71.2157      29 -71.6577      30 -71.5054
      31 -71.2886      32 -72.2942      33 -71.3606      34 -71.2034      35 -71.6035
      36 -71.4620      37 -71.4496      38 -71.7990      39 -71.7720      40 -71.5460
      41 -72.1124      42 -71.5346      43 -71.4416      44 -71.7519      45 -71.7888
      46 -71.5565      47 -72.0728      48 -71.5419      49 -71.4534      50 -71.7821
      51 -71.7512      52 -71.5317      53 -72.1433      54 -71.5417      55 -71.4290
      56 -71.7448      57 -71.7346      58 -71.5086      59 -72.1742      60 -71.5120
      61 -71.4257      62 -71.7450      63 -71.7441      64 -71.5136      65 -72.1345
      66 -71.5022      67 -71.4249      68 -71.7603      69 -71.7490      70 -71.5241
      71 -72.1575      72 -71.5154      73 -70.9007      74 -71.2874      75 -71.1997
      76 -70.9970      77 -73.8386      78 -70.9714      79 -44.2969      80 -44.7673
      81 -44.5199      82 -44.4132      83 -45.3000      84 -44.4153      85 -44.3089
      86 -44.5941      87 -44.6080      88 -44.4050      89 -45.0044      90 -44.3749
      91 -44.3065      92 -44.5967      93 -44.6229      94 -44.3916      95 -45.1439
      96 -44.3705      97 -44.8468      98 -45.0348      99 -44.6461     100 -44.6956
     101 -45.0332     102 -44.5737     103 -44.6614     104 -45.1059     105 -44.7800
     106 -44.5651     107 -44.9724     108 -44.7396     109 -86.2664     110 -86.5939
     111 -86.5747     112 -86.3532     113 -86.9218     114 -86.3499     115 -86.2668
     116 -86.6087     117 -86.5971     118 -86.3552     119 -86.8861     120 -86.3421
     121 -86.2622     122 -86.5971     123 -86.5923     124 -86.3649     125 -87.0215
     126 -86.3566     127 -35.7315     128 -37.7502     129 -35.6807     130 -35.6275
     131 -36.4188     132 -35.8925     133 -36.1100
 
 
 
 E-fermi :   2.3144     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2153      2.00000
      4     -36.1577      2.00000
      5     -36.1510      2.00000
      6     -36.1455      2.00000
      7     -36.0992      2.00000
      8     -35.9542      2.00000
      9     -35.8956      2.00000
     10     -35.8853      2.00000
     11     -35.8576      2.00000
     12     -35.8220      2.00000
     13     -35.7710      2.00000
     14     -35.7580      2.00000
     15     -35.7464      2.00000
     16     -35.7337      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6924      2.00000
     20     -35.6847      2.00000
     21     -35.6543      2.00000
     22     -35.5381      2.00000
     23     -35.5375      2.00000
     24     -35.5283      2.00000
     25     -35.5156      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4338      2.00000
     29     -35.4309      2.00000
     30     -35.4216      2.00000
     31     -18.7936      2.00000
     32     -18.6435      2.00000
     33     -18.6108      2.00000
     34     -18.4094      2.00000
     35     -18.3533      2.00000
     36     -18.3155      2.00000
     37     -18.3046      2.00000
     38     -18.2821      2.00000
     39     -18.2390      2.00000
     40     -18.2245      2.00000
     41     -18.0917      2.00000
     42     -18.0784      2.00000
     43     -18.0403      2.00000
     44     -18.0358      2.00000
     45     -18.0209      2.00000
     46     -18.0127      2.00000
     47     -17.9640      2.00000
     48     -17.8840      2.00000
     49     -17.8822      2.00000
     50     -17.7012      2.00000
     51     -17.6136      2.00000
     52     -17.5700      2.00000
     53     -17.5328      2.00000
     54     -17.5002      2.00000
     55     -17.4594      2.00000
     56     -17.4373      2.00000
     57     -17.4177      2.00000
     58     -17.3652      2.00000
     59     -17.3537      2.00000
     60     -17.3466      2.00000
     61     -17.3005      2.00000
     62     -17.2894      2.00000
     63     -17.2800      2.00000
     64     -17.2642      2.00000
     65     -17.2302      2.00000
     66     -17.1962      2.00000
     67     -17.1887      2.00000
     68     -17.1836      2.00000
     69     -17.1750      2.00000
     70     -17.1699      2.00000
     71     -17.1548      2.00000
     72     -17.1328      2.00000
     73     -17.1076      2.00000
     74     -17.0962      2.00000
     75     -17.0754      2.00000
     76     -17.0594      2.00000
     77     -17.0562      2.00000
     78     -17.0499      2.00000
     79     -17.0491      2.00000
     80     -17.0355      2.00000
     81     -17.0079      2.00000
     82     -17.0037      2.00000
     83     -16.9986      2.00000
     84     -16.9915      2.00000
     85     -16.9736      2.00000
     86     -16.9676      2.00000
     87     -16.9521      2.00000
     88     -16.9495      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9088      2.00000
     92     -16.9017      2.00000
     93     -16.8894      2.00000
     94     -16.8854      2.00000
     95     -16.8810      2.00000
     96     -16.8779      2.00000
     97     -16.8639      2.00000
     98     -16.8473      2.00000
     99     -16.8342      2.00000
    100     -16.8266      2.00000
    101     -16.8227      2.00000
    102     -16.8199      2.00000
    103     -16.8176      2.00000
    104     -16.7885      2.00000
    105     -16.7761      2.00000
    106     -16.7696      2.00000
    107     -16.7630      2.00000
    108     -16.7579      2.00000
    109     -16.7555      2.00000
    110     -16.7305      2.00000
    111     -16.7220      2.00000
    112     -16.7077      2.00000
    113     -16.6924      2.00000
    114     -16.6894      2.00000
    115     -16.6877      2.00000
    116     -16.6778      2.00000
    117     -16.6718      2.00000
    118     -16.6657      2.00000
    119     -16.6627      2.00000
    120     -16.6535      2.00000
    121     -16.6364      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5728      2.00000
    126     -16.5642      2.00000
    127     -16.5557      2.00000
    128     -16.5524      2.00000
    129     -16.5489      2.00000
    130     -16.5394      2.00000
    131     -16.5372      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4421      2.00000
    135     -16.4305      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3421      2.00000
    139     -16.3404      2.00000
    140     -15.8834      2.00000
    141     -15.7448      2.00000
    142     -15.7393      2.00000
    143     -15.7135      2.00000
    144     -15.5901      2.00000
    145     -15.5675      2.00000
    146     -15.5332      2.00000
    147     -15.4671      2.00000
    148     -15.4327      2.00000
    149     -15.4070      2.00000
    150     -15.3863      2.00000
    151     -15.3772      2.00000
    152     -15.3678      2.00000
    153     -15.3632      2.00000
    154     -15.3508      2.00000
    155     -15.3060      2.00000
    156     -15.2729      2.00000
    157     -15.2681      2.00000
    158     -15.2259      2.00000
    159     -15.2177      2.00000
    160     -15.2100      2.00000
    161     -15.2028      2.00000
    162     -15.1916      2.00000
    163     -15.1801      2.00000
    164     -15.1760      2.00000
    165     -15.1580      2.00000
    166     -15.1524      2.00000
    167     -15.1451      2.00000
    168     -15.1309      2.00000
    169     -15.1267      2.00000
    170     -15.0926      2.00000
    171     -15.0834      2.00000
    172     -15.0692      2.00000
    173     -15.0587      2.00000
    174     -15.0560      2.00000
    175     -15.0259      2.00000
    176     -14.9786      2.00000
    177     -14.9728      2.00000
    178     -14.9678      2.00000
    179     -14.9576      2.00000
    180     -14.9518      2.00000
    181     -14.9476      2.00000
    182     -14.9348      2.00000
    183     -14.9309      2.00000
    184     -14.9266      2.00000
    185     -14.8913      2.00000
    186     -14.8538      2.00000
    187     -14.8488      2.00000
    188     -14.8393      2.00000
    189     -14.8348      2.00000
    190     -14.8339      2.00000
    191     -14.8130      2.00000
    192     -14.7573      2.00000
    193     -14.7539      2.00000
    194     -14.7455      2.00000
    195     -14.7420      2.00000
    196     -14.5689      2.00000
    197     -14.5393      2.00000
    198     -14.4490      2.00000
    199      -6.5134      2.00000
    200      -5.5326      2.00000
    201      -5.2676      2.00000
    202      -5.2260      2.00000
    203      -5.1543      2.00000
    204      -5.1227      2.00000
    205      -4.9765      2.00000
    206      -4.9531      2.00000
    207      -4.9393      2.00000
    208      -4.9247      2.00000
    209      -4.9129      2.00000
    210      -4.8147      2.00000
    211      -4.7354      2.00000
    212      -4.7287      2.00000
    213      -4.6807      2.00000
    214      -4.6715      2.00000
    215      -4.6428      2.00000
    216      -4.5873      2.00000
    217      -4.5867      2.00000
    218      -3.5834      2.00000
    219      -3.3854      2.00000
    220      -3.3297      2.00000
    221      -3.2347      2.00000
    222      -3.1866      2.00000
    223      -3.0921      2.00000
    224      -3.0844      2.00000
    225      -3.0662      2.00000
    226      -3.0434      2.00000
    227      -3.0231      2.00000
    228      -3.0172      2.00000
    229      -2.9824      2.00000
    230      -2.9315      2.00000
    231      -2.9185      2.00000
    232      -2.8915      2.00000
    233      -2.8769      2.00000
    234      -2.8422      2.00000
    235      -2.8316      2.00000
    236      -2.8288      2.00000
    237      -2.8150      2.00000
    238      -2.8124      2.00000
    239      -2.7892      2.00000
    240      -2.7653      2.00000
    241      -2.7503      2.00000
    242      -2.7447      2.00000
    243      -2.7250      2.00000
    244      -2.7122      2.00000
    245      -2.6622      2.00000
    246      -2.6615      2.00000
    247      -2.6404      2.00000
    248      -2.6334      2.00000
    249      -2.6207      2.00000
    250      -2.6132      2.00000
    251      -2.5993      2.00000
    252      -2.5581      2.00000
    253      -2.5491      2.00000
    254      -2.5288      2.00000
    255      -2.5254      2.00000
    256      -2.5209      2.00000
    257      -2.4712      2.00000
    258      -2.4593      2.00000
    259      -2.4405      2.00000
    260      -2.4366      2.00000
    261      -2.3605      2.00000
    262      -2.3548      2.00000
    263      -2.3489      2.00000
    264      -2.3411      2.00000
    265      -2.3322      2.00000
    266      -2.3188      2.00000
    267      -2.2944      2.00000
    268      -2.2929      2.00000
    269      -2.2907      2.00000
    270      -2.2128      2.00000
    271      -2.1934      2.00000
    272      -2.1903      2.00000
    273      -2.1657      2.00000
    274      -2.1643      2.00000
    275      -2.0869      2.00000
    276      -1.9399      2.00000
    277      -1.6292      2.00000
    278      -1.4561      2.00000
    279      -1.3572      2.00000
    280      -1.2841      2.00000
    281      -1.1411      2.00000
    282      -1.0577      2.00000
    283      -1.0430      2.00000
    284      -0.9990      2.00000
    285      -0.9461      2.00000
    286      -0.8991      2.00000
    287      -0.8948      2.00000
    288      -0.8648      2.00000
    289      -0.8407      2.00000
    290      -0.8252      2.00000
    291      -0.7989      2.00000
    292      -0.7481      2.00000
    293      -0.7262      2.00000
    294      -0.7121      2.00000
    295      -0.7000      2.00000
    296      -0.6761      2.00000
    297      -0.6323      2.00000
    298      -0.6195      2.00000
    299      -0.6060      2.00000
    300      -0.6005      2.00000
    301      -0.5787      2.00000
    302      -0.5744      2.00000
    303      -0.5377      2.00000
    304      -0.5236      2.00000
    305      -0.5175      2.00000
    306      -0.5148      2.00000
    307      -0.4555      2.00000
    308      -0.4442      2.00000
    309      -0.4297      2.00000
    310      -0.4191      2.00000
    311      -0.4062      2.00000
    312      -0.4023      2.00000
    313      -0.3943      2.00000
    314      -0.3841      2.00000
    315      -0.3778      2.00000
    316      -0.3554      2.00000
    317      -0.3072      2.00000
    318      -0.2936      2.00000
    319      -0.2797      2.00000
    320      -0.2754      2.00000
    321      -0.2505      2.00000
    322      -0.2452      2.00000
    323      -0.2378      2.00000
    324      -0.2340      2.00000
    325      -0.1810      2.00000
    326      -0.1781      2.00000
    327      -0.1705      2.00000
    328      -0.1276      2.00000
    329      -0.1172      2.00000
    330      -0.1128      2.00000
    331      -0.1061      2.00000
    332      -0.1014      2.00000
    333      -0.0894      2.00000
    334      -0.0836      2.00000
    335      -0.0342      2.00000
    336      -0.0145      2.00000
    337      -0.0030      2.00000
    338       0.0095      2.00000
    339       0.0945      2.00000
    340       0.1055      2.00000
    341       0.1109      2.00000
    342       0.1240      2.00000
    343       0.1411      2.00000
    344       0.1573      2.00000
    345       0.1965      2.00000
    346       0.2000      2.00000
    347       0.2159      2.00000
    348       0.2232      2.00000
    349       0.2500      2.00000
    350       0.2567      2.00000
    351       0.2665      2.00000
    352       0.2911      2.00000
    353       0.3005      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3756      2.00000
    357       0.3977      2.00000
    358       0.4021      2.00000
    359       0.4153      2.00000
    360       0.4295      2.00000
    361       0.4442      2.00000
    362       0.4465      2.00000
    363       0.5163      2.00000
    364       0.5177      2.00000
    365       0.5709      2.00000
    366       0.6488      2.00000
    367       0.6504      2.00000
    368       0.7279      2.00000
    369       0.7771      2.00000
    370       0.8168      2.00000
    371       0.8456      2.00000
    372       0.8803      2.00000
    373       0.8889      2.00000
    374       0.9100      2.00000
    375       0.9516      2.00000
    376       0.9809      2.00000
    377       0.9885      2.00000
    378       1.0076      2.00000
    379       1.0330      2.00000
    380       1.0711      2.00000
    381       1.0971      2.00000
    382       1.1174      2.00000
    383       1.1346      2.00000
    384       1.1414      2.00000
    385       1.1580      2.00000
    386       1.1633      2.00000
    387       1.2160      2.00000
    388       1.2233      2.00000
    389       1.2345      2.00000
    390       1.2437      2.00000
    391       1.2593      2.00000
    392       1.2682      2.00000
    393       1.2765      2.00000
    394       1.2827      2.00000
    395       1.3278      2.00000
    396       1.3378      2.00000
    397       1.3788      2.00000
    398       1.3926      2.00000
    399       1.4231      2.00000
    400       1.4392      2.00000
    401       1.4461      2.00000
    402       1.4574      2.00000
    403       1.4634      2.00000
    404       1.4690      2.00000
    405       1.4797      2.00000
    406       1.4983      2.00000
    407       1.5049      2.00000
    408       1.5391      2.00000
    409       1.5519      2.00000
    410       1.5579      2.00000
    411       1.5770      2.00000
    412       1.5825      2.00000
    413       1.6010      2.00000
    414       1.6097      2.00000
    415       1.6494      2.00000
    416       1.6510      2.00000
    417       1.6638      2.00000
    418       1.6895      2.00000
    419       1.7151      2.00000
    420       1.7446      2.00000
    421       1.7509      2.00000
    422       1.7854      2.00000
    423       1.8072      2.00000
    424       1.8115      2.00000
    425       1.8343      2.00000
    426       1.8791      2.00000
    427       1.9102      2.00000
    428       1.9156      2.00000
    429       1.9242      2.00000
    430       1.9909      2.00000
    431       1.9924      2.00000
    432       2.0126      2.00000
    433       6.8255      0.00000
    434       7.6244      0.00000
    435       7.7349      0.00000
    436       8.0536      0.00000
    437       8.1452      0.00000
    438       8.1930      0.00000
    439       8.2232      0.00000
    440       8.4052      0.00000
    441       8.4554      0.00000
    442       8.5021      0.00000
    443       8.5272      0.00000
    444       8.5575      0.00000
    445       8.5682      0.00000
    446       8.5745      0.00000
    447       8.6102      0.00000
    448       8.6640      0.00000
    449       8.6786      0.00000
    450       8.7071      0.00000
    451       8.7129      0.00000
    452       8.7494      0.00000
    453       8.7662      0.00000
    454       8.7735      0.00000
    455       8.8388      0.00000
    456       8.8434      0.00000
    457       8.8578      0.00000
    458       8.8631      0.00000
    459       8.9022      0.00000
    460       8.9309      0.00000
    461       8.9384      0.00000
    462       8.9517      0.00000
    463       8.9601      0.00000
    464       8.9786      0.00000
    465       8.9856      0.00000
    466       8.9987      0.00000
    467       9.0425      0.00000
    468       9.0740      0.00000
    469       9.1152      0.00000
    470       9.1245      0.00000
    471       9.1416      0.00000
    472       9.1705      0.00000
    473       9.1815      0.00000
    474       9.2048      0.00000
    475       9.2204      0.00000
    476       9.2364      0.00000
    477       9.2672      0.00000
    478       9.2746      0.00000
    479       9.2890      0.00000
    480       9.3087      0.00000
    481       9.3143      0.00000
    482       9.3210      0.00000
    483       9.3319      0.00000
    484       9.3501      0.00000
    485       9.3661      0.00000
    486       9.3878      0.00000
    487       9.4010      0.00000
    488       9.4251      0.00000
    489       9.4449      0.00000
    490       9.4538      0.00000
    491       9.4633      0.00000
    492       9.4784      0.00000
    493       9.4909      0.00000
    494       9.4997      0.00000
    495       9.5131      0.00000
    496       9.5228      0.00000
    497       9.5352      0.00000
    498       9.5511      0.00000
    499       9.5818      0.00000
    500       9.5907      0.00000
    501       9.6007      0.00000
    502       9.6264      0.00000
    503       9.6285      0.00000
    504       9.6521      0.00000
    505       9.6646      0.00000
    506       9.6782      0.00000
    507       9.6827      0.00000
    508       9.6961      0.00000
    509       9.7092      0.00000
    510       9.7277      0.00000
    511       9.7367      0.00000
    512       9.7486      0.00000
    513       9.7628      0.00000
    514       9.7812      0.00000
    515       9.8020      0.00000
    516       9.8070      0.00000
    517       9.8156      0.00000
    518       9.8375      0.00000
    519       9.8569      0.00000
    520       9.8619      0.00000
    521       9.8782      0.00000
    522       9.8887      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2153      2.00000
      4     -36.1577      2.00000
      5     -36.1509      2.00000
      6     -36.1455      2.00000
      7     -36.0992      2.00000
      8     -35.9542      2.00000
      9     -35.8956      2.00000
     10     -35.8853      2.00000
     11     -35.8576      2.00000
     12     -35.8220      2.00000
     13     -35.7710      2.00000
     14     -35.7580      2.00000
     15     -35.7465      2.00000
     16     -35.7337      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6924      2.00000
     20     -35.6847      2.00000
     21     -35.6543      2.00000
     22     -35.5381      2.00000
     23     -35.5375      2.00000
     24     -35.5283      2.00000
     25     -35.5156      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4215      2.00000
     31     -18.8171      2.00000
     32     -18.6933      2.00000
     33     -18.5585      2.00000
     34     -18.3715      2.00000
     35     -18.3604      2.00000
     36     -18.3242      2.00000
     37     -18.3156      2.00000
     38     -18.2524      2.00000
     39     -18.2393      2.00000
     40     -18.1951      2.00000
     41     -18.1112      2.00000
     42     -18.1042      2.00000
     43     -18.0457      2.00000
     44     -18.0322      2.00000
     45     -18.0090      2.00000
     46     -17.9925      2.00000
     47     -17.9807      2.00000
     48     -17.9117      2.00000
     49     -17.8512      2.00000
     50     -17.6754      2.00000
     51     -17.6439      2.00000
     52     -17.5397      2.00000
     53     -17.5258      2.00000
     54     -17.5064      2.00000
     55     -17.4784      2.00000
     56     -17.4525      2.00000
     57     -17.3907      2.00000
     58     -17.3716      2.00000
     59     -17.3366      2.00000
     60     -17.3277      2.00000
     61     -17.3156      2.00000
     62     -17.3052      2.00000
     63     -17.2875      2.00000
     64     -17.2316      2.00000
     65     -17.2147      2.00000
     66     -17.2066      2.00000
     67     -17.2011      2.00000
     68     -17.1852      2.00000
     69     -17.1782      2.00000
     70     -17.1664      2.00000
     71     -17.1538      2.00000
     72     -17.1455      2.00000
     73     -17.1217      2.00000
     74     -17.1106      2.00000
     75     -17.0815      2.00000
     76     -17.0698      2.00000
     77     -17.0641      2.00000
     78     -17.0410      2.00000
     79     -17.0387      2.00000
     80     -17.0222      2.00000
     81     -17.0173      2.00000
     82     -17.0098      2.00000
     83     -16.9965      2.00000
     84     -16.9902      2.00000
     85     -16.9806      2.00000
     86     -16.9662      2.00000
     87     -16.9624      2.00000
     88     -16.9562      2.00000
     89     -16.9446      2.00000
     90     -16.9285      2.00000
     91     -16.9196      2.00000
     92     -16.9147      2.00000
     93     -16.8985      2.00000
     94     -16.8931      2.00000
     95     -16.8827      2.00000
     96     -16.8606      2.00000
     97     -16.8551      2.00000
     98     -16.8480      2.00000
     99     -16.8410      2.00000
    100     -16.8231      2.00000
    101     -16.8184      2.00000
    102     -16.8075      2.00000
    103     -16.8074      2.00000
    104     -16.7919      2.00000
    105     -16.7830      2.00000
    106     -16.7735      2.00000
    107     -16.7597      2.00000
    108     -16.7559      2.00000
    109     -16.7456      2.00000
    110     -16.7415      2.00000
    111     -16.7295      2.00000
    112     -16.7123      2.00000
    113     -16.7062      2.00000
    114     -16.7032      2.00000
    115     -16.6906      2.00000
    116     -16.6888      2.00000
    117     -16.6730      2.00000
    118     -16.6690      2.00000
    119     -16.6483      2.00000
    120     -16.6325      2.00000
    121     -16.6245      2.00000
    122     -16.6201      2.00000
    123     -16.5984      2.00000
    124     -16.5880      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5536      2.00000
    129     -16.5473      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4658      2.00000
    134     -16.4349      2.00000
    135     -16.4263      2.00000
    136     -16.4022      2.00000
    137     -16.3945      2.00000
    138     -16.3632      2.00000
    139     -16.3347      2.00000
    140     -15.8709      2.00000
    141     -15.7659      2.00000
    142     -15.7486      2.00000
    143     -15.6711      2.00000
    144     -15.5793      2.00000
    145     -15.5490      2.00000
    146     -15.5256      2.00000
    147     -15.4941      2.00000
    148     -15.4572      2.00000
    149     -15.4058      2.00000
    150     -15.3887      2.00000
    151     -15.3762      2.00000
    152     -15.3681      2.00000
    153     -15.3582      2.00000
    154     -15.3411      2.00000
    155     -15.3016      2.00000
    156     -15.2890      2.00000
    157     -15.2778      2.00000
    158     -15.2452      2.00000
    159     -15.2139      2.00000
    160     -15.2066      2.00000
    161     -15.2006      2.00000
    162     -15.1956      2.00000
    163     -15.1894      2.00000
    164     -15.1796      2.00000
    165     -15.1729      2.00000
    166     -15.1668      2.00000
    167     -15.1492      2.00000
    168     -15.1388      2.00000
    169     -15.1077      2.00000
    170     -15.0945      2.00000
    171     -15.0772      2.00000
    172     -15.0686      2.00000
    173     -15.0490      2.00000
    174     -15.0401      2.00000
    175     -15.0305      2.00000
    176     -15.0076      2.00000
    177     -14.9947      2.00000
    178     -14.9854      2.00000
    179     -14.9769      2.00000
    180     -14.9548      2.00000
    181     -14.9358      2.00000
    182     -14.9214      2.00000
    183     -14.9104      2.00000
    184     -14.8949      2.00000
    185     -14.8815      2.00000
    186     -14.8677      2.00000
    187     -14.8559      2.00000
    188     -14.8453      2.00000
    189     -14.8281      2.00000
    190     -14.8223      2.00000
    191     -14.7905      2.00000
    192     -14.7658      2.00000
    193     -14.7543      2.00000
    194     -14.7376      2.00000
    195     -14.7226      2.00000
    196     -14.5569      2.00000
    197     -14.5293      2.00000
    198     -14.4521      2.00000
    199      -6.5217      2.00000
    200      -5.4214      2.00000
    201      -5.3340      2.00000
    202      -5.2460      2.00000
    203      -5.0852      2.00000
    204      -5.0773      2.00000
    205      -4.9951      2.00000
    206      -4.9767      2.00000
    207      -4.9530      2.00000
    208      -4.9313      2.00000
    209      -4.8823      2.00000
    210      -4.8024      2.00000
    211      -4.7880      2.00000
    212      -4.7450      2.00000
    213      -4.6976      2.00000
    214      -4.6776      2.00000
    215      -4.6644      2.00000
    216      -4.6013      2.00000
    217      -4.5336      2.00000
    218      -3.7125      2.00000
    219      -3.4748      2.00000
    220      -3.3772      2.00000
    221      -3.2558      2.00000
    222      -3.2061      2.00000
    223      -3.1527      2.00000
    224      -3.1336      2.00000
    225      -3.1090      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0140      2.00000
    229      -3.0021      2.00000
    230      -2.9594      2.00000
    231      -2.9580      2.00000
    232      -2.9482      2.00000
    233      -2.9352      2.00000
    234      -2.8996      2.00000
    235      -2.8548      2.00000
    236      -2.8335      2.00000
    237      -2.7923      2.00000
    238      -2.7723      2.00000
    239      -2.7681      2.00000
    240      -2.7367      2.00000
    241      -2.7278      2.00000
    242      -2.7202      2.00000
    243      -2.7027      2.00000
    244      -2.6961      2.00000
    245      -2.6903      2.00000
    246      -2.6684      2.00000
    247      -2.6432      2.00000
    248      -2.6321      2.00000
    249      -2.6220      2.00000
    250      -2.5896      2.00000
    251      -2.5819      2.00000
    252      -2.5785      2.00000
    253      -2.5649      2.00000
    254      -2.5311      2.00000
    255      -2.5112      2.00000
    256      -2.4886      2.00000
    257      -2.4797      2.00000
    258      -2.4431      2.00000
    259      -2.4167      2.00000
    260      -2.3913      2.00000
    261      -2.3876      2.00000
    262      -2.3733      2.00000
    263      -2.3422      2.00000
    264      -2.3328      2.00000
    265      -2.2927      2.00000
    266      -2.2839      2.00000
    267      -2.2517      2.00000
    268      -2.2165      2.00000
    269      -2.2003      2.00000
    270      -2.1868      2.00000
    271      -2.1747      2.00000
    272      -2.1476      2.00000
    273      -2.1203      2.00000
    274      -2.0802      2.00000
    275      -2.0224      2.00000
    276      -1.9420      2.00000
    277      -1.6220      2.00000
    278      -1.4882      2.00000
    279      -1.2241      2.00000
    280      -1.1499      2.00000
    281      -1.0901      2.00000
    282      -1.0367      2.00000
    283      -1.0044      2.00000
    284      -0.9897      2.00000
    285      -0.9590      2.00000
    286      -0.8690      2.00000
    287      -0.8510      2.00000
    288      -0.8385      2.00000
    289      -0.8089      2.00000
    290      -0.7839      2.00000
    291      -0.7705      2.00000
    292      -0.7433      2.00000
    293      -0.7333      2.00000
    294      -0.7205      2.00000
    295      -0.6914      2.00000
    296      -0.6826      2.00000
    297      -0.6757      2.00000
    298      -0.6375      2.00000
    299      -0.6214      2.00000
    300      -0.6072      2.00000
    301      -0.5850      2.00000
    302      -0.5586      2.00000
    303      -0.5509      2.00000
    304      -0.5446      2.00000
    305      -0.5316      2.00000
    306      -0.4894      2.00000
    307      -0.4631      2.00000
    308      -0.4581      2.00000
    309      -0.4462      2.00000
    310      -0.4266      2.00000
    311      -0.4062      2.00000
    312      -0.3803      2.00000
    313      -0.3689      2.00000
    314      -0.3633      2.00000
    315      -0.3449      2.00000
    316      -0.3343      2.00000
    317      -0.3069      2.00000
    318      -0.3017      2.00000
    319      -0.2894      2.00000
    320      -0.2826      2.00000
    321      -0.2617      2.00000
    322      -0.2346      2.00000
    323      -0.2313      2.00000
    324      -0.2242      2.00000
    325      -0.2175      2.00000
    326      -0.1944      2.00000
    327      -0.1809      2.00000
    328      -0.1651      2.00000
    329      -0.1580      2.00000
    330      -0.1331      2.00000
    331      -0.1187      2.00000
    332      -0.1181      2.00000
    333      -0.0863      2.00000
    334      -0.0751      2.00000
    335      -0.0523      2.00000
    336      -0.0255      2.00000
    337       0.0003      2.00000
    338       0.0093      2.00000
    339       0.0305      2.00000
    340       0.0421      2.00000
    341       0.0607      2.00000
    342       0.0757      2.00000
    343       0.0852      2.00000
    344       0.1227      2.00000
    345       0.1519      2.00000
    346       0.1757      2.00000
    347       0.2040      2.00000
    348       0.2131      2.00000
    349       0.2271      2.00000
    350       0.2339      2.00000
    351       0.2579      2.00000
    352       0.2790      2.00000
    353       0.3030      2.00000
    354       0.3303      2.00000
    355       0.3455      2.00000
    356       0.3783      2.00000
    357       0.4106      2.00000
    358       0.4227      2.00000
    359       0.4608      2.00000
    360       0.4750      2.00000
    361       0.4903      2.00000
    362       0.5313      2.00000
    363       0.5473      2.00000
    364       0.5581      2.00000
    365       0.6518      2.00000
    366       0.6712      2.00000
    367       0.6816      2.00000
    368       0.7035      2.00000
    369       0.7213      2.00000
    370       0.7540      2.00000
    371       0.8330      2.00000
    372       0.8582      2.00000
    373       0.9071      2.00000
    374       0.9219      2.00000
    375       0.9745      2.00000
    376       1.0095      2.00000
    377       1.0111      2.00000
    378       1.0474      2.00000
    379       1.0542      2.00000
    380       1.0915      2.00000
    381       1.1062      2.00000
    382       1.1150      2.00000
    383       1.1573      2.00000
    384       1.1645      2.00000
    385       1.1914      2.00000
    386       1.2004      2.00000
    387       1.2203      2.00000
    388       1.2360      2.00000
    389       1.2523      2.00000
    390       1.2660      2.00000
    391       1.2731      2.00000
    392       1.2870      2.00000
    393       1.2909      2.00000
    394       1.3193      2.00000
    395       1.3376      2.00000
    396       1.3470      2.00000
    397       1.3681      2.00000
    398       1.3748      2.00000
    399       1.3985      2.00000
    400       1.4020      2.00000
    401       1.4146      2.00000
    402       1.4323      2.00000
    403       1.4428      2.00000
    404       1.4706      2.00000
    405       1.4731      2.00000
    406       1.4829      2.00000
    407       1.4984      2.00000
    408       1.5097      2.00000
    409       1.5132      2.00000
    410       1.5437      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6003      2.00000
    414       1.6135      2.00000
    415       1.6148      2.00000
    416       1.6262      2.00000
    417       1.6497      2.00000
    418       1.6524      2.00000
    419       1.6942      2.00000
    420       1.6989      2.00000
    421       1.7152      2.00000
    422       1.7462      2.00000
    423       1.7661      2.00000
    424       1.7870      2.00000
    425       1.8011      2.00000
    426       1.8233      2.00000
    427       1.8305      2.00000
    428       1.8781      2.00000
    429       1.9335      2.00000
    430       1.9686      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2519      0.00000
    434       7.9461      0.00000
    435       8.0096      0.00000
    436       8.0737      0.00000
    437       8.0805      0.00000
    438       8.1601      0.00000
    439       8.2362      0.00000
    440       8.3508      0.00000
    441       8.4064      0.00000
    442       8.4390      0.00000
    443       8.4752      0.00000
    444       8.5128      0.00000
    445       8.5726      0.00000
    446       8.5947      0.00000
    447       8.6120      0.00000
    448       8.6282      0.00000
    449       8.6640      0.00000
    450       8.6698      0.00000
    451       8.7159      0.00000
    452       8.7433      0.00000
    453       8.7676      0.00000
    454       8.8007      0.00000
    455       8.8167      0.00000
    456       8.8283      0.00000
    457       8.8633      0.00000
    458       8.8859      0.00000
    459       8.9067      0.00000
    460       8.9134      0.00000
    461       8.9508      0.00000
    462       8.9813      0.00000
    463       8.9974      0.00000
    464       9.0048      0.00000
    465       9.0321      0.00000
    466       9.0440      0.00000
    467       9.0729      0.00000
    468       9.0904      0.00000
    469       9.1100      0.00000
    470       9.1249      0.00000
    471       9.1480      0.00000
    472       9.1646      0.00000
    473       9.1777      0.00000
    474       9.2034      0.00000
    475       9.2188      0.00000
    476       9.2297      0.00000
    477       9.2374      0.00000
    478       9.2567      0.00000
    479       9.2614      0.00000
    480       9.2710      0.00000
    481       9.3011      0.00000
    482       9.3145      0.00000
    483       9.3315      0.00000
    484       9.3392      0.00000
    485       9.3657      0.00000
    486       9.3722      0.00000
    487       9.3976      0.00000
    488       9.4032      0.00000
    489       9.4145      0.00000
    490       9.4211      0.00000
    491       9.4378      0.00000
    492       9.4417      0.00000
    493       9.4641      0.00000
    494       9.4788      0.00000
    495       9.4969      0.00000
    496       9.5107      0.00000
    497       9.5283      0.00000
    498       9.5361      0.00000
    499       9.5517      0.00000
    500       9.5665      0.00000
    501       9.5747      0.00000
    502       9.6013      0.00000
    503       9.6082      0.00000
    504       9.6148      0.00000
    505       9.6244      0.00000
    506       9.6378      0.00000
    507       9.6431      0.00000
    508       9.6600      0.00000
    509       9.6783      0.00000
    510       9.6858      0.00000
    511       9.7061      0.00000
    512       9.7118      0.00000
    513       9.7123      0.00000
    514       9.7331      0.00000
    515       9.7669      0.00000
    516       9.7826      0.00000
    517       9.8063      0.00000
    518       9.8206      0.00000
    519       9.8416      0.00000
    520       9.8513      0.00000
    521       9.8560      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2153      2.00000
      4     -36.1577      2.00000
      5     -36.1509      2.00000
      6     -36.1455      2.00000
      7     -36.0992      2.00000
      8     -35.9542      2.00000
      9     -35.8956      2.00000
     10     -35.8853      2.00000
     11     -35.8576      2.00000
     12     -35.8220      2.00000
     13     -35.7710      2.00000
     14     -35.7580      2.00000
     15     -35.7465      2.00000
     16     -35.7337      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6924      2.00000
     20     -35.6847      2.00000
     21     -35.6543      2.00000
     22     -35.5381      2.00000
     23     -35.5375      2.00000
     24     -35.5283      2.00000
     25     -35.5156      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4338      2.00000
     29     -35.4309      2.00000
     30     -35.4215      2.00000
     31     -18.8247      2.00000
     32     -18.6499      2.00000
     33     -18.5998      2.00000
     34     -18.3737      2.00000
     35     -18.3567      2.00000
     36     -18.3250      2.00000
     37     -18.3078      2.00000
     38     -18.2615      2.00000
     39     -18.2260      2.00000
     40     -18.2072      2.00000
     41     -18.1155      2.00000
     42     -18.1028      2.00000
     43     -18.0387      2.00000
     44     -18.0289      2.00000
     45     -18.0164      2.00000
     46     -17.9933      2.00000
     47     -17.9832      2.00000
     48     -17.9142      2.00000
     49     -17.8494      2.00000
     50     -17.6544      2.00000
     51     -17.6285      2.00000
     52     -17.5718      2.00000
     53     -17.5245      2.00000
     54     -17.4877      2.00000
     55     -17.4687      2.00000
     56     -17.4327      2.00000
     57     -17.4199      2.00000
     58     -17.3935      2.00000
     59     -17.3556      2.00000
     60     -17.3300      2.00000
     61     -17.3127      2.00000
     62     -17.2996      2.00000
     63     -17.2679      2.00000
     64     -17.2211      2.00000
     65     -17.2188      2.00000
     66     -17.2121      2.00000
     67     -17.2066      2.00000
     68     -17.1927      2.00000
     69     -17.1829      2.00000
     70     -17.1691      2.00000
     71     -17.1633      2.00000
     72     -17.1320      2.00000
     73     -17.1206      2.00000
     74     -17.1011      2.00000
     75     -17.0783      2.00000
     76     -17.0706      2.00000
     77     -17.0565      2.00000
     78     -17.0450      2.00000
     79     -17.0371      2.00000
     80     -17.0265      2.00000
     81     -17.0142      2.00000
     82     -17.0085      2.00000
     83     -17.0002      2.00000
     84     -16.9858      2.00000
     85     -16.9748      2.00000
     86     -16.9694      2.00000
     87     -16.9651      2.00000
     88     -16.9602      2.00000
     89     -16.9524      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9118      2.00000
     93     -16.8937      2.00000
     94     -16.8859      2.00000
     95     -16.8777      2.00000
     96     -16.8652      2.00000
     97     -16.8549      2.00000
     98     -16.8442      2.00000
     99     -16.8425      2.00000
    100     -16.8256      2.00000
    101     -16.8213      2.00000
    102     -16.8126      2.00000
    103     -16.7911      2.00000
    104     -16.7893      2.00000
    105     -16.7844      2.00000
    106     -16.7761      2.00000
    107     -16.7670      2.00000
    108     -16.7547      2.00000
    109     -16.7473      2.00000
    110     -16.7382      2.00000
    111     -16.7350      2.00000
    112     -16.7216      2.00000
    113     -16.7086      2.00000
    114     -16.6962      2.00000
    115     -16.6941      2.00000
    116     -16.6882      2.00000
    117     -16.6794      2.00000
    118     -16.6594      2.00000
    119     -16.6447      2.00000
    120     -16.6348      2.00000
    121     -16.6263      2.00000
    122     -16.6139      2.00000
    123     -16.5935      2.00000
    124     -16.5930      2.00000
    125     -16.5765      2.00000
    126     -16.5685      2.00000
    127     -16.5643      2.00000
    128     -16.5526      2.00000
    129     -16.5465      2.00000
    130     -16.5368      2.00000
    131     -16.5275      2.00000
    132     -16.4895      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4297      2.00000
    136     -16.3991      2.00000
    137     -16.3956      2.00000
    138     -16.3613      2.00000
    139     -16.3347      2.00000
    140     -15.8663      2.00000
    141     -15.7597      2.00000
    142     -15.7285      2.00000
    143     -15.6888      2.00000
    144     -15.5970      2.00000
    145     -15.5599      2.00000
    146     -15.5350      2.00000
    147     -15.4950      2.00000
    148     -15.4394      2.00000
    149     -15.4077      2.00000
    150     -15.3930      2.00000
    151     -15.3818      2.00000
    152     -15.3747      2.00000
    153     -15.3481      2.00000
    154     -15.3284      2.00000
    155     -15.3160      2.00000
    156     -15.2862      2.00000
    157     -15.2674      2.00000
    158     -15.2388      2.00000
    159     -15.2212      2.00000
    160     -15.2137      2.00000
    161     -15.1984      2.00000
    162     -15.1949      2.00000
    163     -15.1837      2.00000
    164     -15.1780      2.00000
    165     -15.1735      2.00000
    166     -15.1618      2.00000
    167     -15.1568      2.00000
    168     -15.1356      2.00000
    169     -15.1091      2.00000
    170     -15.0956      2.00000
    171     -15.0762      2.00000
    172     -15.0683      2.00000
    173     -15.0474      2.00000
    174     -15.0400      2.00000
    175     -15.0266      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9896      2.00000
    179     -14.9750      2.00000
    180     -14.9592      2.00000
    181     -14.9338      2.00000
    182     -14.9226      2.00000
    183     -14.9113      2.00000
    184     -14.8920      2.00000
    185     -14.8877      2.00000
    186     -14.8660      2.00000
    187     -14.8550      2.00000
    188     -14.8401      2.00000
    189     -14.8317      2.00000
    190     -14.8213      2.00000
    191     -14.7895      2.00000
    192     -14.7639      2.00000
    193     -14.7569      2.00000
    194     -14.7369      2.00000
    195     -14.7238      2.00000
    196     -14.5572      2.00000
    197     -14.5289      2.00000
    198     -14.4521      2.00000
    199      -6.5195      2.00000
    200      -5.4213      2.00000
    201      -5.3072      2.00000
    202      -5.2877      2.00000
    203      -5.0868      2.00000
    204      -5.0723      2.00000
    205      -4.9870      2.00000
    206      -4.9627      2.00000
    207      -4.9572      2.00000
    208      -4.9364      2.00000
    209      -4.8806      2.00000
    210      -4.7986      2.00000
    211      -4.7889      2.00000
    212      -4.7487      2.00000
    213      -4.7035      2.00000
    214      -4.6743      2.00000
    215      -4.6633      2.00000
    216      -4.6017      2.00000
    217      -4.5343      2.00000
    218      -3.6600      2.00000
    219      -3.4804      2.00000
    220      -3.3998      2.00000
    221      -3.2734      2.00000
    222      -3.2473      2.00000
    223      -3.1939      2.00000
    224      -3.1382      2.00000
    225      -3.0886      2.00000
    226      -3.0655      2.00000
    227      -3.0475      2.00000
    228      -3.0059      2.00000
    229      -2.9840      2.00000
    230      -2.9718      2.00000
    231      -2.9644      2.00000
    232      -2.9563      2.00000
    233      -2.9185      2.00000
    234      -2.9088      2.00000
    235      -2.8597      2.00000
    236      -2.8250      2.00000
    237      -2.7983      2.00000
    238      -2.7899      2.00000
    239      -2.7653      2.00000
    240      -2.7352      2.00000
    241      -2.7273      2.00000
    242      -2.7201      2.00000
    243      -2.7098      2.00000
    244      -2.6983      2.00000
    245      -2.6896      2.00000
    246      -2.6843      2.00000
    247      -2.6489      2.00000
    248      -2.6213      2.00000
    249      -2.6158      2.00000
    250      -2.5871      2.00000
    251      -2.5718      2.00000
    252      -2.5675      2.00000
    253      -2.5523      2.00000
    254      -2.5362      2.00000
    255      -2.5103      2.00000
    256      -2.4919      2.00000
    257      -2.4752      2.00000
    258      -2.4441      2.00000
    259      -2.4180      2.00000
    260      -2.3884      2.00000
    261      -2.3835      2.00000
    262      -2.3713      2.00000
    263      -2.3425      2.00000
    264      -2.3273      2.00000
    265      -2.3070      2.00000
    266      -2.2803      2.00000
    267      -2.2507      2.00000
    268      -2.2171      2.00000
    269      -2.1967      2.00000
    270      -2.1845      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1218      2.00000
    274      -2.0830      2.00000
    275      -2.0194      2.00000
    276      -1.9437      2.00000
    277      -1.6219      2.00000
    278      -1.4469      2.00000
    279      -1.2249      2.00000
    280      -1.1644      2.00000
    281      -1.0980      2.00000
    282      -1.0663      2.00000
    283      -0.9986      2.00000
    284      -0.9875      2.00000
    285      -0.9595      2.00000
    286      -0.8738      2.00000
    287      -0.8527      2.00000
    288      -0.8429      2.00000
    289      -0.8023      2.00000
    290      -0.7894      2.00000
    291      -0.7682      2.00000
    292      -0.7448      2.00000
    293      -0.7389      2.00000
    294      -0.7246      2.00000
    295      -0.6894      2.00000
    296      -0.6739      2.00000
    297      -0.6583      2.00000
    298      -0.6418      2.00000
    299      -0.6322      2.00000
    300      -0.6208      2.00000
    301      -0.5996      2.00000
    302      -0.5605      2.00000
    303      -0.5482      2.00000
    304      -0.5440      2.00000
    305      -0.5380      2.00000
    306      -0.4924      2.00000
    307      -0.4772      2.00000
    308      -0.4506      2.00000
    309      -0.4484      2.00000
    310      -0.4217      2.00000
    311      -0.3907      2.00000
    312      -0.3847      2.00000
    313      -0.3798      2.00000
    314      -0.3628      2.00000
    315      -0.3396      2.00000
    316      -0.3228      2.00000
    317      -0.3071      2.00000
    318      -0.3012      2.00000
    319      -0.2845      2.00000
    320      -0.2789      2.00000
    321      -0.2685      2.00000
    322      -0.2411      2.00000
    323      -0.2360      2.00000
    324      -0.2257      2.00000
    325      -0.2138      2.00000
    326      -0.2041      2.00000
    327      -0.1807      2.00000
    328      -0.1580      2.00000
    329      -0.1530      2.00000
    330      -0.1405      2.00000
    331      -0.1187      2.00000
    332      -0.1144      2.00000
    333      -0.0834      2.00000
    334      -0.0680      2.00000
    335      -0.0421      2.00000
    336      -0.0157      2.00000
    337      -0.0065      2.00000
    338       0.0136      2.00000
    339       0.0203      2.00000
    340       0.0507      2.00000
    341       0.0644      2.00000
    342       0.0734      2.00000
    343       0.0782      2.00000
    344       0.1370      2.00000
    345       0.1543      2.00000
    346       0.1617      2.00000
    347       0.2030      2.00000
    348       0.2069      2.00000
    349       0.2292      2.00000
    350       0.2438      2.00000
    351       0.2541      2.00000
    352       0.2786      2.00000
    353       0.3044      2.00000
    354       0.3353      2.00000
    355       0.3418      2.00000
    356       0.3842      2.00000
    357       0.4043      2.00000
    358       0.4305      2.00000
    359       0.4498      2.00000
    360       0.4799      2.00000
    361       0.4918      2.00000
    362       0.5194      2.00000
    363       0.5511      2.00000
    364       0.5604      2.00000
    365       0.6529      2.00000
    366       0.6806      2.00000
    367       0.6984      2.00000
    368       0.7101      2.00000
    369       0.7254      2.00000
    370       0.7503      2.00000
    371       0.8298      2.00000
    372       0.8622      2.00000
    373       0.9081      2.00000
    374       0.9528      2.00000
    375       0.9534      2.00000
    376       0.9992      2.00000
    377       1.0075      2.00000
    378       1.0414      2.00000
    379       1.0583      2.00000
    380       1.0896      2.00000
    381       1.1029      2.00000
    382       1.1297      2.00000
    383       1.1407      2.00000
    384       1.1501      2.00000
    385       1.1789      2.00000
    386       1.2159      2.00000
    387       1.2183      2.00000
    388       1.2436      2.00000
    389       1.2474      2.00000
    390       1.2606      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3037      2.00000
    394       1.3263      2.00000
    395       1.3344      2.00000
    396       1.3469      2.00000
    397       1.3731      2.00000
    398       1.3780      2.00000
    399       1.3864      2.00000
    400       1.4139      2.00000
    401       1.4177      2.00000
    402       1.4332      2.00000
    403       1.4449      2.00000
    404       1.4538      2.00000
    405       1.4692      2.00000
    406       1.4846      2.00000
    407       1.4957      2.00000
    408       1.5082      2.00000
    409       1.5205      2.00000
    410       1.5352      2.00000
    411       1.5557      2.00000
    412       1.5800      2.00000
    413       1.5920      2.00000
    414       1.6074      2.00000
    415       1.6221      2.00000
    416       1.6265      2.00000
    417       1.6472      2.00000
    418       1.6632      2.00000
    419       1.6871      2.00000
    420       1.7046      2.00000
    421       1.7214      2.00000
    422       1.7474      2.00000
    423       1.7624      2.00000
    424       1.7878      2.00000
    425       1.8035      2.00000
    426       1.8228      2.00000
    427       1.8326      2.00000
    428       1.8765      2.00000
    429       1.9335      2.00000
    430       1.9687      2.00000
    431       1.9895      2.00000
    432       2.0454      2.00000
    433       7.2591      0.00000
    434       7.8715      0.00000
    435       8.0160      0.00000
    436       8.0918      0.00000
    437       8.1069      0.00000
    438       8.1471      0.00000
    439       8.2915      0.00000
    440       8.3771      0.00000
    441       8.3888      0.00000
    442       8.4401      0.00000
    443       8.4640      0.00000
    444       8.5064      0.00000
    445       8.5350      0.00000
    446       8.5790      0.00000
    447       8.6318      0.00000
    448       8.6449      0.00000
    449       8.6809      0.00000
    450       8.7107      0.00000
    451       8.7419      0.00000
    452       8.7477      0.00000
    453       8.7571      0.00000
    454       8.7771      0.00000
    455       8.8203      0.00000
    456       8.8398      0.00000
    457       8.8703      0.00000
    458       8.8887      0.00000
    459       8.9170      0.00000
    460       8.9201      0.00000
    461       8.9392      0.00000
    462       8.9482      0.00000
    463       8.9895      0.00000
    464       9.0097      0.00000
    465       9.0358      0.00000
    466       9.0366      0.00000
    467       9.0603      0.00000
    468       9.0841      0.00000
    469       9.1070      0.00000
    470       9.1271      0.00000
    471       9.1400      0.00000
    472       9.1456      0.00000
    473       9.1641      0.00000
    474       9.1835      0.00000
    475       9.1963      0.00000
    476       9.2178      0.00000
    477       9.2298      0.00000
    478       9.2518      0.00000
    479       9.2738      0.00000
    480       9.2883      0.00000
    481       9.2982      0.00000
    482       9.3047      0.00000
    483       9.3266      0.00000
    484       9.3423      0.00000
    485       9.3578      0.00000
    486       9.3660      0.00000
    487       9.3818      0.00000
    488       9.3846      0.00000
    489       9.4034      0.00000
    490       9.4213      0.00000
    491       9.4379      0.00000
    492       9.4449      0.00000
    493       9.4665      0.00000
    494       9.4963      0.00000
    495       9.5046      0.00000
    496       9.5218      0.00000
    497       9.5275      0.00000
    498       9.5542      0.00000
    499       9.5554      0.00000
    500       9.5616      0.00000
    501       9.5758      0.00000
    502       9.5899      0.00000
    503       9.5968      0.00000
    504       9.6149      0.00000
    505       9.6262      0.00000
    506       9.6331      0.00000
    507       9.6390      0.00000
    508       9.6510      0.00000
    509       9.6702      0.00000
    510       9.6930      0.00000
    511       9.6933      0.00000
    512       9.7175      0.00000
    513       9.7242      0.00000
    514       9.7420      0.00000
    515       9.7579      0.00000
    516       9.7747      0.00000
    517       9.8150      0.00000
    518       9.8254      0.00000
    519       9.8437      0.00000
    520       9.8585      0.00000
    521       9.8615      0.00000
    522       9.8856      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2153      2.00000
      4     -36.1577      2.00000
      5     -36.1510      2.00000
      6     -36.1455      2.00000
      7     -36.0992      2.00000
      8     -35.9542      2.00000
      9     -35.8956      2.00000
     10     -35.8853      2.00000
     11     -35.8576      2.00000
     12     -35.8220      2.00000
     13     -35.7710      2.00000
     14     -35.7580      2.00000
     15     -35.7465      2.00000
     16     -35.7337      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6924      2.00000
     20     -35.6847      2.00000
     21     -35.6543      2.00000
     22     -35.5381      2.00000
     23     -35.5375      2.00000
     24     -35.5283      2.00000
     25     -35.5156      2.00000
     26     -35.5005      2.00000
     27     -35.4965      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4215      2.00000
     31     -18.8010      2.00000
     32     -18.6550      2.00000
     33     -18.6147      2.00000
     34     -18.3786      2.00000
     35     -18.3653      2.00000
     36     -18.3329      2.00000
     37     -18.2943      2.00000
     38     -18.2688      2.00000
     39     -18.2384      2.00000
     40     -18.2052      2.00000
     41     -18.1126      2.00000
     42     -18.1007      2.00000
     43     -18.0408      2.00000
     44     -18.0373      2.00000
     45     -18.0171      2.00000
     46     -17.9958      2.00000
     47     -17.9772      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6701      2.00000
     51     -17.5787      2.00000
     52     -17.5522      2.00000
     53     -17.5281      2.00000
     54     -17.5213      2.00000
     55     -17.4827      2.00000
     56     -17.4118      2.00000
     57     -17.3940      2.00000
     58     -17.3736      2.00000
     59     -17.3492      2.00000
     60     -17.3319      2.00000
     61     -17.3152      2.00000
     62     -17.3134      2.00000
     63     -17.2874      2.00000
     64     -17.2383      2.00000
     65     -17.2141      2.00000
     66     -17.2123      2.00000
     67     -17.2054      2.00000
     68     -17.1910      2.00000
     69     -17.1744      2.00000
     70     -17.1742      2.00000
     71     -17.1606      2.00000
     72     -17.1375      2.00000
     73     -17.1259      2.00000
     74     -17.1111      2.00000
     75     -17.0859      2.00000
     76     -17.0731      2.00000
     77     -17.0642      2.00000
     78     -17.0415      2.00000
     79     -17.0361      2.00000
     80     -17.0218      2.00000
     81     -17.0149      2.00000
     82     -17.0097      2.00000
     83     -16.9982      2.00000
     84     -16.9824      2.00000
     85     -16.9716      2.00000
     86     -16.9653      2.00000
     87     -16.9541      2.00000
     88     -16.9539      2.00000
     89     -16.9463      2.00000
     90     -16.9287      2.00000
     91     -16.9241      2.00000
     92     -16.9159      2.00000
     93     -16.9036      2.00000
     94     -16.8944      2.00000
     95     -16.8845      2.00000
     96     -16.8652      2.00000
     97     -16.8606      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8287      2.00000
    101     -16.8217      2.00000
    102     -16.8040      2.00000
    103     -16.7929      2.00000
    104     -16.7865      2.00000
    105     -16.7797      2.00000
    106     -16.7749      2.00000
    107     -16.7688      2.00000
    108     -16.7634      2.00000
    109     -16.7421      2.00000
    110     -16.7340      2.00000
    111     -16.7276      2.00000
    112     -16.7172      2.00000
    113     -16.7077      2.00000
    114     -16.6981      2.00000
    115     -16.6975      2.00000
    116     -16.6784      2.00000
    117     -16.6756      2.00000
    118     -16.6693      2.00000
    119     -16.6493      2.00000
    120     -16.6395      2.00000
    121     -16.6229      2.00000
    122     -16.6150      2.00000
    123     -16.5956      2.00000
    124     -16.5910      2.00000
    125     -16.5834      2.00000
    126     -16.5696      2.00000
    127     -16.5645      2.00000
    128     -16.5497      2.00000
    129     -16.5439      2.00000
    130     -16.5395      2.00000
    131     -16.5311      2.00000
    132     -16.4825      2.00000
    133     -16.4667      2.00000
    134     -16.4307      2.00000
    135     -16.4281      2.00000
    136     -16.3995      2.00000
    137     -16.3985      2.00000
    138     -16.3629      2.00000
    139     -16.3339      2.00000
    140     -15.8881      2.00000
    141     -15.7434      2.00000
    142     -15.7245      2.00000
    143     -15.6805      2.00000
    144     -15.5905      2.00000
    145     -15.5601      2.00000
    146     -15.5490      2.00000
    147     -15.4743      2.00000
    148     -15.4563      2.00000
    149     -15.4110      2.00000
    150     -15.4084      2.00000
    151     -15.3683      2.00000
    152     -15.3591      2.00000
    153     -15.3437      2.00000
    154     -15.3338      2.00000
    155     -15.3211      2.00000
    156     -15.2904      2.00000
    157     -15.2735      2.00000
    158     -15.2406      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2014      2.00000
    162     -15.1952      2.00000
    163     -15.1890      2.00000
    164     -15.1749      2.00000
    165     -15.1708      2.00000
    166     -15.1653      2.00000
    167     -15.1612      2.00000
    168     -15.1318      2.00000
    169     -15.1106      2.00000
    170     -15.0926      2.00000
    171     -15.0824      2.00000
    172     -15.0687      2.00000
    173     -15.0472      2.00000
    174     -15.0421      2.00000
    175     -15.0241      2.00000
    176     -15.0073      2.00000
    177     -14.9968      2.00000
    178     -14.9828      2.00000
    179     -14.9772      2.00000
    180     -14.9580      2.00000
    181     -14.9346      2.00000
    182     -14.9213      2.00000
    183     -14.9134      2.00000
    184     -14.8898      2.00000
    185     -14.8863      2.00000
    186     -14.8644      2.00000
    187     -14.8565      2.00000
    188     -14.8462      2.00000
    189     -14.8282      2.00000
    190     -14.8205      2.00000
    191     -14.7903      2.00000
    192     -14.7664      2.00000
    193     -14.7550      2.00000
    194     -14.7378      2.00000
    195     -14.7243      2.00000
    196     -14.5565      2.00000
    197     -14.5284      2.00000
    198     -14.4526      2.00000
    199      -6.5143      2.00000
    200      -5.4320      2.00000
    201      -5.3357      2.00000
    202      -5.2427      2.00000
    203      -5.0812      2.00000
    204      -5.0784      2.00000
    205      -4.9860      2.00000
    206      -4.9724      2.00000
    207      -4.9648      2.00000
    208      -4.9327      2.00000
    209      -4.8778      2.00000
    210      -4.7984      2.00000
    211      -4.7917      2.00000
    212      -4.7476      2.00000
    213      -4.7067      2.00000
    214      -4.6740      2.00000
    215      -4.6600      2.00000
    216      -4.5998      2.00000
    217      -4.5351      2.00000
    218      -3.6592      2.00000
    219      -3.4386      2.00000
    220      -3.3954      2.00000
    221      -3.2752      2.00000
    222      -3.2392      2.00000
    223      -3.1620      2.00000
    224      -3.1057      2.00000
    225      -3.1011      2.00000
    226      -3.0810      2.00000
    227      -3.0779      2.00000
    228      -3.0126      2.00000
    229      -2.9955      2.00000
    230      -2.9772      2.00000
    231      -2.9572      2.00000
    232      -2.9254      2.00000
    233      -2.9168      2.00000
    234      -2.9021      2.00000
    235      -2.8669      2.00000
    236      -2.8279      2.00000
    237      -2.8137      2.00000
    238      -2.7814      2.00000
    239      -2.7603      2.00000
    240      -2.7466      2.00000
    241      -2.7456      2.00000
    242      -2.7239      2.00000
    243      -2.7141      2.00000
    244      -2.7049      2.00000
    245      -2.6951      2.00000
    246      -2.6682      2.00000
    247      -2.6600      2.00000
    248      -2.6305      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5795      2.00000
    252      -2.5628      2.00000
    253      -2.5563      2.00000
    254      -2.5505      2.00000
    255      -2.5110      2.00000
    256      -2.4888      2.00000
    257      -2.4766      2.00000
    258      -2.4406      2.00000
    259      -2.4151      2.00000
    260      -2.3980      2.00000
    261      -2.3850      2.00000
    262      -2.3740      2.00000
    263      -2.3396      2.00000
    264      -2.3352      2.00000
    265      -2.2973      2.00000
    266      -2.2819      2.00000
    267      -2.2522      2.00000
    268      -2.2208      2.00000
    269      -2.2020      2.00000
    270      -2.1840      2.00000
    271      -2.1809      2.00000
    272      -2.1465      2.00000
    273      -2.1188      2.00000
    274      -2.0788      2.00000
    275      -2.0170      2.00000
    276      -1.9426      2.00000
    277      -1.6229      2.00000
    278      -1.5161      2.00000
    279      -1.2282      2.00000
    280      -1.1334      2.00000
    281      -1.0907      2.00000
    282      -1.0407      2.00000
    283      -0.9773      2.00000
    284      -0.9671      2.00000
    285      -0.9537      2.00000
    286      -0.9091      2.00000
    287      -0.8694      2.00000
    288      -0.8223      2.00000
    289      -0.8038      2.00000
    290      -0.7876      2.00000
    291      -0.7668      2.00000
    292      -0.7611      2.00000
    293      -0.7220      2.00000
    294      -0.7146      2.00000
    295      -0.6942      2.00000
    296      -0.6826      2.00000
    297      -0.6750      2.00000
    298      -0.6495      2.00000
    299      -0.6286      2.00000
    300      -0.6235      2.00000
    301      -0.6092      2.00000
    302      -0.5570      2.00000
    303      -0.5496      2.00000
    304      -0.5354      2.00000
    305      -0.5197      2.00000
    306      -0.4908      2.00000
    307      -0.4696      2.00000
    308      -0.4581      2.00000
    309      -0.4468      2.00000
    310      -0.4242      2.00000
    311      -0.3813      2.00000
    312      -0.3801      2.00000
    313      -0.3758      2.00000
    314      -0.3587      2.00000
    315      -0.3481      2.00000
    316      -0.3211      2.00000
    317      -0.3104      2.00000
    318      -0.2966      2.00000
    319      -0.2883      2.00000
    320      -0.2767      2.00000
    321      -0.2652      2.00000
    322      -0.2501      2.00000
    323      -0.2391      2.00000
    324      -0.2251      2.00000
    325      -0.2149      2.00000
    326      -0.2082      2.00000
    327      -0.1791      2.00000
    328      -0.1659      2.00000
    329      -0.1397      2.00000
    330      -0.1298      2.00000
    331      -0.1235      2.00000
    332      -0.1121      2.00000
    333      -0.0873      2.00000
    334      -0.0634      2.00000
    335      -0.0602      2.00000
    336      -0.0125      2.00000
    337       0.0056      2.00000
    338       0.0105      2.00000
    339       0.0270      2.00000
    340       0.0481      2.00000
    341       0.0752      2.00000
    342       0.0815      2.00000
    343       0.0868      2.00000
    344       0.1196      2.00000
    345       0.1591      2.00000
    346       0.1677      2.00000
    347       0.1993      2.00000
    348       0.2136      2.00000
    349       0.2212      2.00000
    350       0.2415      2.00000
    351       0.2529      2.00000
    352       0.2792      2.00000
    353       0.3016      2.00000
    354       0.3358      2.00000
    355       0.3474      2.00000
    356       0.3844      2.00000
    357       0.4060      2.00000
    358       0.4236      2.00000
    359       0.4552      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5273      2.00000
    363       0.5512      2.00000
    364       0.5565      2.00000
    365       0.6502      2.00000
    366       0.6538      2.00000
    367       0.6802      2.00000
    368       0.7064      2.00000
    369       0.7231      2.00000
    370       0.8075      2.00000
    371       0.8239      2.00000
    372       0.8693      2.00000
    373       0.9094      2.00000
    374       0.9190      2.00000
    375       0.9548      2.00000
    376       0.9970      2.00000
    377       1.0235      2.00000
    378       1.0471      2.00000
    379       1.0532      2.00000
    380       1.0760      2.00000
    381       1.0879      2.00000
    382       1.1051      2.00000
    383       1.1458      2.00000
    384       1.1718      2.00000
    385       1.1956      2.00000
    386       1.2083      2.00000
    387       1.2245      2.00000
    388       1.2414      2.00000
    389       1.2484      2.00000
    390       1.2567      2.00000
    391       1.2728      2.00000
    392       1.2818      2.00000
    393       1.2930      2.00000
    394       1.3263      2.00000
    395       1.3395      2.00000
    396       1.3484      2.00000
    397       1.3744      2.00000
    398       1.3927      2.00000
    399       1.3963      2.00000
    400       1.4053      2.00000
    401       1.4169      2.00000
    402       1.4303      2.00000
    403       1.4331      2.00000
    404       1.4644      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5092      2.00000
    408       1.5142      2.00000
    409       1.5218      2.00000
    410       1.5336      2.00000
    411       1.5566      2.00000
    412       1.5752      2.00000
    413       1.5983      2.00000
    414       1.6091      2.00000
    415       1.6166      2.00000
    416       1.6247      2.00000
    417       1.6461      2.00000
    418       1.6665      2.00000
    419       1.6920      2.00000
    420       1.6999      2.00000
    421       1.7148      2.00000
    422       1.7379      2.00000
    423       1.7665      2.00000
    424       1.7809      2.00000
    425       1.8051      2.00000
    426       1.8222      2.00000
    427       1.8393      2.00000
    428       1.8715      2.00000
    429       1.9338      2.00000
    430       1.9684      2.00000
    431       1.9917      2.00000
    432       2.0459      2.00000
    433       7.2150      0.00000
    434       7.9358      0.00000
    435       7.9919      0.00000
    436       8.0580      0.00000
    437       8.1220      0.00000
    438       8.1389      0.00000
    439       8.2753      0.00000
    440       8.3355      0.00000
    441       8.4052      0.00000
    442       8.4702      0.00000
    443       8.4867      0.00000
    444       8.5116      0.00000
    445       8.5634      0.00000
    446       8.5988      0.00000
    447       8.6103      0.00000
    448       8.6377      0.00000
    449       8.6659      0.00000
    450       8.6957      0.00000
    451       8.7151      0.00000
    452       8.7391      0.00000
    453       8.7711      0.00000
    454       8.7969      0.00000
    455       8.8263      0.00000
    456       8.8434      0.00000
    457       8.8542      0.00000
    458       8.8780      0.00000
    459       8.8994      0.00000
    460       8.9423      0.00000
    461       8.9582      0.00000
    462       8.9733      0.00000
    463       8.9954      0.00000
    464       9.0161      0.00000
    465       9.0304      0.00000
    466       9.0456      0.00000
    467       9.0550      0.00000
    468       9.0981      0.00000
    469       9.1149      0.00000
    470       9.1415      0.00000
    471       9.1524      0.00000
    472       9.1643      0.00000
    473       9.1868      0.00000
    474       9.1996      0.00000
    475       9.2138      0.00000
    476       9.2245      0.00000
    477       9.2366      0.00000
    478       9.2414      0.00000
    479       9.2567      0.00000
    480       9.2647      0.00000
    481       9.2955      0.00000
    482       9.3107      0.00000
    483       9.3357      0.00000
    484       9.3445      0.00000
    485       9.3572      0.00000
    486       9.3678      0.00000
    487       9.3749      0.00000
    488       9.3870      0.00000
    489       9.4039      0.00000
    490       9.4087      0.00000
    491       9.4334      0.00000
    492       9.4365      0.00000
    493       9.4650      0.00000
    494       9.4773      0.00000
    495       9.4915      0.00000
    496       9.5215      0.00000
    497       9.5384      0.00000
    498       9.5509      0.00000
    499       9.5676      0.00000
    500       9.5746      0.00000
    501       9.5860      0.00000
    502       9.5979      0.00000
    503       9.6030      0.00000
    504       9.6147      0.00000
    505       9.6263      0.00000
    506       9.6483      0.00000
    507       9.6581      0.00000
    508       9.6627      0.00000
    509       9.6853      0.00000
    510       9.7005      0.00000
    511       9.7068      0.00000
    512       9.7167      0.00000
    513       9.7223      0.00000
    514       9.7401      0.00000
    515       9.7637      0.00000
    516       9.7803      0.00000
    517       9.7962      0.00000
    518       9.8076      0.00000
    519       9.8255      0.00000
    520       9.8526      0.00000
    521       9.8621      0.00000
    522       9.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.145   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.040
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.040  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.83052-16754.58299-15823.21620     4.38900     2.22069   -50.89333
  Hartree  5566.07517  5664.95370  6098.77537     3.92579     3.62595   -25.76970
  E(xc)   -4054.10435 -4053.41486 -4049.04862     0.14090    -0.23882    -0.09969
  Local   -1895.03807 -2175.57428 -3465.89811    -4.79545   -10.91703    71.80902
  n-local -2183.74814 -2182.90314 -2200.14699     0.11559     1.08409    -0.87741
  augment  1164.27105  1163.48843  1164.39755    -0.26658     0.14918     0.46597
  Kinetic 15142.02681 15124.42394 15062.38276    -5.83062     2.73204     5.23860
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44456   -49.70572   -48.85075    -2.32137    -1.34389    -0.12655
  in kB     -47.37263   -48.60588   -47.76983    -2.27001    -1.31415    -0.12375
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.375E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   0.952E-04 0.767E-04 -.249E-03
   0.976E+02 0.574E+01 0.983E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.840E+01 0.267E+02   -.229E-03 -.133E-03 0.280E-03
   0.107E+03 0.754E+01 0.915E+02   -.125E+03 0.272E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.713E-04 -.817E-05 -.105E-04
   -.890E+02 0.395E+01 -.989E+02   0.105E+03 -.152E+02 0.125E+03   -.165E+02 0.113E+02 -.262E+02   0.486E-04 0.433E-04 0.178E-03
   -.113E+03 0.350E+01 -.105E+03   0.133E+03 -.123E+02 0.133E+03   -.194E+02 0.882E+01 -.272E+02   -.444E-04 0.441E-04 0.369E-04
   -.904E+02 -.746E+00 -.995E+02   0.108E+03 -.987E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.576E-04 0.603E-04 -.774E-04
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.949E+00 0.199E+02 0.265E+02   0.655E-05 0.941E-04 -.165E-03
   -.544E+02 0.758E+02 0.998E+02   0.575E+02 -.962E+02 -.127E+03   -.312E+01 0.205E+02 0.273E+02   0.283E-03 -.364E-04 0.332E-03
   -.653E+02 0.896E+02 0.846E+02   0.661E+02 -.110E+03 -.110E+03   -.741E+00 0.201E+02 0.250E+02   -.261E-04 0.286E-05 -.827E-05
   0.402E+02 -.743E+02 -.101E+03   -.391E+02 0.939E+02 0.128E+03   -.102E+01 -.196E+02 -.267E+02   0.104E-03 0.372E-04 0.228E-03
   0.677E+02 -.895E+02 -.103E+03   -.711E+02 0.110E+03 0.130E+03   0.345E+01 -.207E+02 -.275E+02   0.163E-03 0.648E-04 -.823E-04
   0.451E+02 -.744E+02 -.101E+03   -.448E+02 0.940E+02 0.128E+03   -.336E+00 -.197E+02 -.275E+02   0.119E-03 0.573E-04 -.342E-04
   -.417E+02 -.821E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.970E+01 0.270E+02   0.946E-04 0.151E-03 -.145E-03
   -.364E+02 -.837E+02 0.995E+02   0.531E+02 0.931E+02 -.127E+03   -.167E+02 -.944E+01 0.279E+02   0.163E-04 -.310E-03 0.496E-04
   -.437E+02 -.921E+02 0.105E+03   0.602E+02 0.100E+03 -.132E+03   -.166E+02 -.796E+01 0.267E+02   0.165E-03 0.229E-03 0.216E-03
   0.416E+02 0.699E+02 -.103E+03   -.587E+02 -.775E+02 0.130E+03   0.171E+02 0.757E+01 -.270E+02   0.373E-04 -.100E-04 0.310E-03
   0.560E+02 0.715E+02 -.977E+02   -.739E+02 -.777E+02 0.127E+03   0.179E+02 0.618E+01 -.291E+02   -.605E-03 -.127E-02 -.586E-03
   0.412E+02 0.757E+02 -.101E+03   -.584E+02 -.840E+02 0.129E+03   0.172E+02 0.836E+01 -.279E+02   -.492E-05 -.909E-04 -.158E-03
   -.912E+02 -.560E+01 0.101E+03   0.108E+03 -.366E+01 -.128E+03   -.172E+02 0.926E+01 0.274E+02   0.411E-04 0.935E-04 -.108E-04
   -.995E+02 -.131E+01 0.994E+02   0.116E+03 -.822E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   0.151E-03 0.520E-04 -.167E-03
   -.909E+02 -.163E+01 0.104E+03   0.108E+03 -.798E+01 -.131E+03   -.167E+02 0.961E+01 0.266E+02   0.132E-03 0.920E-04 0.223E-03
   0.855E+02 0.117E+01 -.102E+03   -.101E+03 0.937E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   -.471E-07 0.229E-04 -.107E-03
   0.910E+02 0.212E+01 -.920E+02   -.106E+03 0.848E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   -.121E-03 0.391E-04 -.353E-04
   0.842E+02 0.679E+01 -.101E+03   -.100E+03 0.303E+01 0.129E+03   0.160E+02 -.982E+01 -.283E+02   -.122E-03 -.800E-05 0.177E-03
   0.513E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.100E+00 -.199E+02 0.272E+02   0.978E-04 0.290E-04 -.884E-04
   0.575E+02 -.833E+02 0.996E+02   -.576E+02 0.103E+03 -.128E+03   0.183E-01 -.196E+02 0.283E+02   -.685E-04 0.130E-03 -.994E-04
   0.498E+02 -.791E+02 0.103E+03   -.496E+02 0.987E+02 -.130E+03   -.244E+00 -.196E+02 0.265E+02   -.583E-04 0.523E-04 0.193E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.148E+01 0.194E+02 -.272E+02   0.110E-03 0.117E-03 -.186E-03
   -.523E+02 0.812E+02 -.840E+02   0.495E+02 -.101E+03 0.109E+03   0.282E+01 0.197E+02 -.253E+02   0.644E-04 0.135E-03 -.343E-04
   -.504E+02 0.777E+02 -.990E+02   0.496E+02 -.977E+02 0.127E+03   0.800E+00 0.201E+02 -.280E+02   0.111E-03 0.271E-04 0.148E-03
   0.434E+02 0.842E+02 0.998E+02   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.545E-05 -.639E-04 0.662E-04
   0.531E+02 0.637E+02 0.110E+03   -.683E+02 -.732E+02 -.136E+03   0.153E+02 0.953E+01 0.260E+02   -.111E-03 -.266E-03 -.338E-03
   0.473E+02 0.819E+02 0.982E+02   -.647E+02 -.925E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   0.116E-04 0.231E-03 0.526E-04
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.948E+01 -.268E+02   0.763E-04 -.177E-04 -.100E-03
   -.499E+02 -.807E+02 -.103E+03   0.679E+02 0.896E+02 0.129E+03   -.181E+02 -.896E+01 -.256E+02   0.628E-04 -.103E-03 -.168E-03
   -.422E+02 -.853E+02 -.980E+02   0.597E+02 0.972E+02 0.125E+03   -.175E+02 -.119E+02 -.273E+02   0.527E-06 -.350E-03 0.424E-03
   -.640E+02 -.238E+02 -.219E+01   0.898E+02 0.430E+02 0.264E+01   -.258E+02 -.192E+02 -.452E+00   -.639E-05 0.803E-04 -.197E-03
   -.731E+02 -.268E+02 -.127E+02   0.991E+02 0.457E+02 0.142E+02   -.260E+02 -.189E+02 -.156E+01   -.703E-04 0.219E-04 0.853E-04
   -.621E+02 -.251E+02 -.119E+01   0.881E+02 0.443E+02 0.187E+01   -.260E+02 -.192E+02 -.677E+00   -.109E-03 -.140E-03 -.161E-04
   0.618E+02 0.240E+02 0.234E+01   -.876E+02 -.429E+02 -.293E+01   0.258E+02 0.190E+02 0.582E+00   0.284E-04 0.868E-04 0.756E-04
   0.743E+02 0.186E+02 0.301E+00   -.978E+02 -.406E+02 -.747E+00   0.235E+02 0.219E+02 0.444E+00   -.329E-03 0.316E-03 -.429E-04
   0.654E+02 0.228E+02 0.442E+01   -.912E+02 -.418E+02 -.462E+01   0.257E+02 0.190E+02 0.197E+00   -.328E-04 -.940E-05 0.145E-03
   0.524E+02 -.418E+02 -.181E+01   -.819E+02 0.545E+02 0.200E+01   0.295E+02 -.127E+02 -.188E+00   -.150E-04 0.123E-03 -.174E-03
   0.536E+02 -.371E+02 -.531E+01   -.831E+02 0.506E+02 0.514E+01   0.295E+02 -.135E+02 0.174E+00   -.828E-04 0.588E-05 -.636E-04
   0.506E+02 -.524E+02 0.500E+00   -.799E+02 0.652E+02 0.143E+00   0.293E+02 -.129E+02 -.643E+00   0.176E-04 -.116E-03 0.248E-03
   -.525E+02 0.454E+02 0.133E+01   0.818E+02 -.581E+02 -.158E+01   -.293E+02 0.127E+02 0.249E+00   -.719E-04 0.493E-04 0.193E-03
   -.582E+02 0.243E+02 0.693E+01   0.889E+02 -.360E+02 -.757E+01   -.306E+02 0.117E+02 0.639E+00   -.259E-03 -.492E-03 -.166E-03
   -.525E+02 0.418E+02 0.355E+01   0.819E+02 -.546E+02 -.357E+01   -.294E+02 0.128E+02 0.225E-01   0.906E-04 0.741E-04 0.112E-04
   0.114E+02 0.667E+02 0.444E+01   -.771E+01 -.985E+02 -.484E+01   -.372E+01 0.319E+02 0.404E+00   0.686E-04 -.289E-04 -.186E-03
   0.124E+02 0.707E+02 0.430E+01   -.816E+01 -.102E+03 -.515E+01   -.424E+01 0.317E+02 0.845E+00   0.829E-04 0.439E-04 0.108E-04
   0.910E+01 0.709E+02 0.126E+02   -.544E+01 -.103E+03 -.134E+02   -.366E+01 0.321E+02 0.733E+00   0.400E-04 0.130E-03 0.282E-03
   -.972E+01 -.689E+02 -.671E+01   0.624E+01 0.101E+03 0.737E+01   0.347E+01 -.320E+02 -.662E+00   0.837E-04 -.187E-04 0.146E-03
   0.155E+02 -.553E+02 -.562E+01   -.230E+02 0.865E+02 0.587E+01   0.756E+01 -.312E+02 -.252E+00   -.268E-04 0.721E-04 -.114E-03
   -.114E+02 -.657E+02 -.399E+01   0.764E+01 0.975E+02 0.482E+01   0.372E+01 -.318E+02 -.826E+00   0.109E-04 0.598E-04 -.129E-04
   -.860E+02 0.133E+02 0.645E+01   0.114E+03 0.151E+01 -.761E+01   -.285E+02 -.148E+02 0.115E+01   0.297E-04 0.107E-03 -.126E-03
   -.845E+02 0.879E+01 0.166E+02   0.113E+03 0.652E+01 -.195E+02   -.282E+02 -.153E+02 0.293E+01   -.147E-03 0.106E-03 -.851E-04
   -.877E+02 0.177E+02 0.708E+01   0.116E+03 -.281E+01 -.792E+01   -.285E+02 -.149E+02 0.835E+00   -.101E-04 0.805E-04 0.276E-03
   0.866E+02 -.132E+02 -.429E+01   -.115E+03 -.149E+01 0.415E+01   0.286E+02 0.147E+02 0.132E+00   -.479E-04 0.799E-04 0.808E-04
   0.674E+02 0.103E+02 -.221E+02   -.937E+02 -.271E+02 0.246E+02   0.263E+02 0.168E+02 -.249E+01   -.118E-03 -.694E-05 -.224E-03
   0.853E+02 -.122E+02 0.907E+00   -.114E+03 -.255E+01 -.788E+00   0.285E+02 0.148E+02 -.116E+00   -.481E-05 0.623E-04 -.909E-05
   0.316E+02 -.811E+02 0.510E+01   -.587E+02 0.983E+02 -.614E+01   0.270E+02 -.172E+02 0.103E+01   0.107E-03 0.995E-04 -.145E-03
   0.305E+02 -.800E+02 0.648E+01   -.577E+02 0.973E+02 -.879E+01   0.272E+02 -.173E+02 0.231E+01   -.355E-04 -.613E-04 -.889E-04
   0.325E+02 -.868E+02 0.454E+01   -.598E+02 0.104E+03 -.516E+01   0.273E+02 -.174E+02 0.622E+00   0.396E-04 -.117E-04 0.183E-03
   -.330E+02 0.818E+02 -.252E+01   0.601E+02 -.993E+02 0.213E+01   -.271E+02 0.174E+02 0.390E+00   0.762E-04 0.365E-05 0.814E-04
   -.563E+02 0.514E+02 -.165E+01   0.846E+02 -.648E+02 0.262E+01   -.283E+02 0.134E+02 -.972E+00   -.106E-03 -.171E-03 -.134E-03
   -.323E+02 0.800E+02 0.107E+01   0.593E+02 -.973E+02 -.103E+01   -.271E+02 0.172E+02 -.431E-01   0.608E-04 0.448E-04 0.628E-04
   0.547E+02 0.674E+02 -.336E+01   -.561E+02 -.994E+02 0.355E+01   0.140E+01 0.320E+02 -.191E+00   0.460E-04 0.652E-04 -.218E-03
   0.633E+02 0.686E+02 -.851E+01   -.655E+02 -.101E+03 0.856E+01   0.221E+01 0.321E+02 -.524E-01   -.197E-03 -.982E-04 0.157E-03
   0.523E+02 0.640E+02 -.124E+02   -.535E+02 -.960E+02 0.147E+02   0.124E+01 0.319E+02 -.231E+01   -.569E-04 -.116E-03 -.158E-03
   -.520E+02 -.672E+02 0.904E+01   0.533E+02 0.992E+02 -.111E+02   -.133E+01 -.320E+02 0.205E+01   -.580E-06 -.168E-04 0.848E-04
   -.406E+02 -.666E+02 0.265E+02   0.409E+02 0.986E+02 -.323E+02   -.316E+00 -.320E+02 0.577E+01   -.274E-03 -.270E-03 0.194E-03
   -.547E+02 -.686E+02 0.114E+02   0.561E+02 0.101E+03 -.129E+02   -.143E+01 -.321E+02 0.144E+01   -.185E-04 0.502E-04 0.287E-03
   -.295E-01 0.157E+00 0.309E+02   0.195E+00 0.343E+00 -.638E+02   -.167E+00 -.501E+00 0.329E+02   0.129E-04 -.269E-04 -.165E-03
   -.248E+01 -.103E+01 0.198E+02   0.403E+01 0.481E+01 -.529E+02   -.155E+01 -.378E+01 0.330E+02   -.609E-05 -.710E-04 -.109E-03
   0.231E+01 0.258E+01 0.515E+02   -.208E+01 -.179E+01 -.843E+02   -.220E+00 -.795E+00 0.328E+02   -.411E-04 0.198E-04 0.544E-03
   -.461E+00 0.211E+00 0.277E+02   0.824E+00 0.525E+00 -.606E+02   -.364E+00 -.735E+00 0.329E+02   0.576E-04 0.327E-04 0.165E-03
   0.394E+02 0.898E+02 0.179E+01   -.499E+02 -.118E+03 -.241E+02   0.104E+02 0.287E+02 0.223E+02   0.256E-03 0.189E-03 -.136E-02
   0.460E+00 -.916E-01 0.354E+02   -.324E+00 0.747E+00 -.683E+02   -.137E+00 -.657E+00 0.329E+02   0.225E-04 -.110E-04 0.198E-04
   0.107E+03 0.468E+02 0.424E+01   -.105E+03 -.476E+02 -.414E+01   -.191E+01 0.807E+00 -.108E+00   0.996E-04 0.201E-03 -.260E-03
   0.101E+03 0.347E+02 -.276E+02   -.986E+02 -.357E+02 0.262E+02   -.186E+01 0.996E+00 0.137E+01   -.395E-03 -.575E-03 0.182E-03
   0.115E+03 0.550E+02 0.201E+02   -.113E+03 -.557E+02 -.192E+02   -.185E+01 0.707E+00 -.887E+00   -.293E-03 -.564E-03 0.107E-03
   -.108E+03 -.482E+02 -.492E+01   0.106E+03 0.490E+02 0.448E+01   0.199E+01 -.753E+00 0.447E+00   0.168E-04 0.568E-04 0.180E-03
   -.122E+03 -.804E+02 -.949E+01   0.119E+03 0.792E+02 0.938E+01   0.314E+01 0.120E+01 0.108E+00   -.530E-04 -.544E-03 -.566E-04
   -.107E+03 -.454E+02 0.177E+02   0.105E+03 0.462E+02 -.172E+02   0.199E+01 -.800E+00 -.558E+00   0.110E-03 0.126E-03 0.265E-03
   -.962E+02 0.690E+02 0.473E+01   0.959E+02 -.670E+02 -.470E+01   0.337E+00 -.207E+01 -.292E-01   0.177E-03 0.222E-03 -.328E-03
   -.966E+02 0.672E+02 -.151E+02   0.964E+02 -.653E+02 0.142E+02   0.267E+00 -.186E+01 0.890E+00   -.316E-03 0.529E-04 -.124E-03
   -.977E+02 0.776E+02 0.269E+02   0.976E+02 -.756E+02 -.262E+02   0.135E+00 -.205E+01 -.729E+00   0.129E-03 0.338E-03 0.493E-03
   0.920E+02 -.700E+02 -.238E+01   -.917E+02 0.678E+02 0.218E+01   -.301E+00 0.212E+01 0.209E+00   -.334E-04 0.741E-04 0.294E-03
   0.108E+03 -.374E+02 -.389E+01   -.106E+03 0.356E+02 0.412E+01   -.221E+01 0.182E+01 -.238E+00   -.126E-03 0.262E-03 -.328E-03
   0.955E+02 -.696E+02 0.137E+02   -.952E+02 0.674E+02 -.132E+02   -.297E+00 0.213E+01 -.574E+00   0.262E-03 0.956E-04 0.802E-04
   -.117E+02 -.118E+03 0.611E+01   0.101E+02 0.116E+03 -.598E+01   0.163E+01 0.135E+01 -.136E+00   0.168E-03 0.155E-03 -.242E-03
   -.976E+01 -.118E+03 -.150E+02   0.831E+01 0.116E+03 0.144E+02   0.145E+01 0.144E+01 0.581E+00   0.208E-03 -.184E-03 -.141E-03
   -.676E+01 -.119E+03 0.353E+02   0.516E+01 0.118E+03 -.343E+02   0.160E+01 0.122E+01 -.105E+01   -.417E-03 0.137E-03 0.505E-03
   0.130E+02 0.113E+03 -.475E+01   -.113E+02 -.111E+03 0.436E+01   -.164E+01 -.129E+01 0.389E+00   0.202E-03 -.334E-04 0.299E-03
   -.568E+02 0.106E+03 -.776E+01   0.556E+02 -.103E+03 0.758E+01   0.128E+01 -.255E+01 0.178E+00   0.930E-03 -.160E-03 -.915E-04
   0.116E+02 0.117E+03 0.122E+02   -.995E+01 -.116E+03 -.118E+02   -.165E+01 -.129E+01 -.452E+00   0.167E-04 0.266E-03 0.201E-06
   0.665E+01 0.545E+01 -.711E+02   -.645E+01 -.535E+01 0.705E+02   -.193E+00 -.106E+00 0.537E+00   -.206E-04 0.106E-04 0.361E-03
   -.514E+01 -.179E+02 -.294E+02   0.488E+01 0.174E+02 0.304E+02   0.262E+00 0.493E+00 -.991E+00   -.654E-03 0.249E-03 -.139E-03
   0.279E+01 -.130E+01 -.449E+02   -.274E+01 0.125E+01 0.453E+02   -.493E-01 0.406E-01 -.437E+00   0.563E-04 0.576E-03 -.190E-03
   -.478E+00 0.797E+01 0.364E+02   0.589E+00 -.782E+01 -.372E+02   -.108E+00 -.161E+00 0.831E+00   -.366E-03 0.581E-03 0.430E-03
   0.652E+00 -.341E+01 0.641E+02   -.103E+01 0.360E+01 -.632E+02   0.377E+00 -.188E+00 -.851E+00   0.121E-03 -.479E-03 -.523E-05
   -.217E+01 -.413E+00 0.586E+02   0.213E+01 0.424E+00 -.584E+02   0.366E-01 -.110E-01 -.154E+00   0.250E-03 0.967E-04 -.284E-03
   0.355E+01 -.100E+01 -.599E+02   -.346E+01 0.964E+00 0.597E+02   -.862E-01 0.334E-01 0.163E+00   0.213E-03 0.414E-03 -.184E-03
   0.118E+02 -.148E+02 -.625E+02   -.120E+02 0.146E+02 0.618E+02   0.191E+00 0.177E+00 0.730E+00   -.255E-03 -.159E-03 -.310E-03
   0.436E+01 -.383E+01 -.380E+02   -.432E+01 0.380E+01 0.388E+02   -.300E-01 0.270E-01 -.828E+00   -.111E-03 0.692E-03 0.402E-03
   -.312E+01 0.371E+01 0.444E+02   0.310E+01 -.366E+01 -.448E+02   0.219E-01 -.505E-01 0.435E+00   0.186E-04 0.270E-03 -.178E-03
   -.155E+01 0.217E+02 0.318E+02   0.183E+01 -.217E+02 -.328E+02   -.279E+00 -.728E-01 0.910E+00   -.250E-03 -.451E-03 -.326E-03
   -.551E+01 -.242E+01 0.693E+02   0.535E+01 0.240E+01 -.688E+02   0.159E+00 0.160E-01 -.540E+00   0.159E-03 -.325E-03 0.486E-03
   0.101E+02 0.415E+02 0.220E+01   -.111E+02 -.407E+02 -.202E+01   0.101E+01 -.745E+00 -.176E+00   -.108E-03 -.194E-03 -.200E-03
   0.129E+02 0.396E+02 0.442E+01   -.139E+02 -.389E+02 -.455E+01   0.959E+00 -.667E+00 0.129E+00   -.627E-04 0.917E-04 0.301E-04
   0.837E+01 0.455E+02 0.357E+01   -.932E+01 -.448E+02 -.304E+01   0.950E+00 -.760E+00 -.529E+00   -.941E-04 0.208E-04 -.309E-04
   -.775E+01 -.425E+02 -.106E+01   0.873E+01 0.417E+02 0.876E+00   -.982E+00 0.819E+00 0.188E+00   -.702E-04 -.129E-03 0.706E-04
   -.171E+02 -.294E+02 -.710E+01   0.190E+02 0.284E+02 0.692E+01   -.183E+01 0.100E+01 0.186E+00   -.275E-04 0.124E-03 -.658E-04
   -.102E+02 -.405E+02 0.257E+01   0.113E+02 0.397E+02 -.217E+01   -.104E+01 0.790E+00 -.400E+00   -.928E-04 -.105E-03 0.101E-03
   -.410E+02 -.129E+02 0.170E+01   0.408E+02 0.116E+02 -.160E+01   0.155E+00 0.125E+01 -.975E-01   -.125E-03 -.947E-04 -.136E-03
   -.434E+02 -.174E+02 0.181E+01   0.431E+02 0.161E+02 -.231E+01   0.312E+00 0.134E+01 0.506E+00   0.118E-03 -.339E-04 0.595E-05
   -.440E+02 -.124E+02 0.792E+00   0.437E+02 0.113E+02 -.192E+00   0.266E+00 0.103E+01 -.600E+00   0.758E-04 -.946E-04 0.138E-03
   0.398E+02 0.132E+02 -.523E+00   -.396E+02 -.119E+02 0.555E+00   -.200E+00 -.128E+01 -.325E-01   -.108E-03 -.346E-04 0.926E-04
   0.453E+02 -.429E+01 -.177E+01   -.453E+02 0.637E+01 0.189E+01   0.912E-01 -.207E+01 -.123E+00   0.779E-04 0.334E-05 -.134E-03
   0.411E+02 0.129E+02 0.262E+01   -.410E+02 -.116E+02 -.222E+01   -.191E+00 -.135E+01 -.396E+00   -.790E-04 -.967E-04 -.544E-04
   0.312E+02 -.286E+02 0.782E-01   -.301E+02 0.292E+02 0.976E-01   -.113E+01 -.525E+00 -.175E+00   -.573E-04 -.106E-03 -.202E-03
   0.322E+02 -.294E+02 -.605E+01   -.313E+02 0.298E+02 0.573E+01   -.825E+00 -.381E+00 0.321E+00   0.445E-04 -.787E-04 -.651E-04
   0.290E+02 -.357E+02 0.251E+01   -.279E+02 0.363E+02 -.180E+01   -.115E+01 -.524E+00 -.710E+00   0.912E-04 0.708E-04 0.147E-03
   -.302E+02 0.280E+02 0.132E+01   0.290E+02 -.286E+02 -.150E+01   0.120E+01 0.541E+00 0.180E+00   -.392E-04 -.795E-04 0.117E-03
   -.160E+02 0.163E+02 0.121E+02   0.159E+02 -.164E+02 -.991E+01   0.114E+00 0.110E+00 -.219E+01   0.353E-04 -.589E-05 -.596E-04
   -.319E+02 0.279E+02 0.353E+01   0.307E+02 -.284E+02 -.313E+01   0.120E+01 0.442E+00 -.396E+00   -.256E-04 -.115E-03 0.164E-04
   0.651E+00 0.140E+01 -.748E+02   -.739E+00 -.155E+01 0.826E+02   0.885E-01 0.152E+00 -.786E+01   0.108E-04 0.123E-04 0.310E-04
   0.152E+01 -.973E+00 -.775E+02   -.124E+01 0.221E+01 0.855E+02   -.286E+00 -.123E+01 -.801E+01   0.265E-04 0.555E-04 0.562E-05
   0.177E+00 0.961E+00 -.749E+02   -.202E+00 -.110E+01 0.828E+02   0.234E-01 0.138E+00 -.785E+01   -.171E-06 -.392E-05 -.936E-05
   0.291E+00 0.902E+00 -.751E+02   -.330E+00 -.101E+01 0.830E+02   0.385E-01 0.106E+00 -.786E+01   0.169E-05 -.111E-05 -.185E-04
   -.784E+01 -.118E+02 0.235E+02   0.941E+01 0.158E+02 -.261E+02   -.157E+01 -.406E+01 0.260E+01   -.129E-04 -.622E-04 -.238E-04
   0.600E+00 0.187E+01 -.737E+02   -.652E+00 -.211E+01 0.815E+02   0.532E-01 0.240E+00 -.783E+01   -.208E-06 0.502E-05 -.239E-04
   0.305E+01 0.792E+01 -.754E+02   -.342E+01 -.880E+01 0.833E+02   0.382E+00 0.891E+00 -.787E+01   0.260E-04 0.295E-04 0.885E-05
 -----------------------------------------------------------------------------------------------
   -.689E+01 -.148E+02 -.141E+03   0.577E-13 0.488E-12 -.313E-12   0.690E+01 0.148E+02 0.141E+03   -.102E-02 0.127E-03 0.229E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83009      0.69511      0.43145        -0.002970     -0.003270      0.000712
      2.75041      0.64731      7.37422         0.001406      0.001789     -0.000806
      2.82990      0.68346     14.24621        -0.002095      0.003429     -0.003883
      1.89427      7.52710      6.37984        -0.000061     -0.001036      0.001146
      2.09929      7.58043     13.25315        -0.000207      0.000065      0.000170
      1.90560      7.54560     20.20699        -0.000593     -0.002112     -0.002195
      7.56609      2.11855      0.44670        -0.000544     -0.001343      0.000854
      7.64819      2.09285      7.38457        -0.003079      0.002175     -0.001728
      7.50159      2.13291     14.28451         0.003606     -0.001280     -0.001692
     -2.70255      6.12312      6.36474        -0.001533      0.001582      0.001658
     -2.90397      6.21543     13.21819        -0.001467     -0.000475     -0.001370
     -2.73386      6.13448     20.19062        -0.002509     -0.002875     -0.002693
      3.94414      5.44168      0.41325        -0.002008     -0.004498     -0.000067
      3.93466      5.38197      7.32606        -0.000232      0.004895      0.001758
      3.91528      5.31776     14.17966         0.000427     -0.003106     -0.005364
      0.83069      2.92777      6.41013        -0.000926     -0.001509      0.000910
      0.82989      2.91250     13.40697         0.010069      0.013736      0.004288
      0.83478      2.91076     20.23351         0.000622      0.002729     -0.000292
      1.91917      7.60151      3.88234        -0.000794     -0.002677     -0.001089
      1.94037      7.55243     10.76996         0.000535      0.001598     -0.002183
      1.90473      7.58130     17.70435        -0.004795     -0.000944      0.001252
      2.92961      0.72651      2.93309         0.000294     -0.002904     -0.001678
      3.00498      0.71752      9.87186        -0.000699      0.000862     -0.001272
      2.91334      0.67598     16.74791         0.000428      0.001180      0.002364
     -2.72743      6.15201      3.86358        -0.002042      0.000554     -0.002212
     -2.74910      6.16489     10.73987         0.000764      0.001163     -0.001587
     -2.73395      6.14745     17.68820         0.001570     -0.002282      0.001256
      7.45296      2.15984      2.94512        -0.001752     -0.000285     -0.001833
      7.36816      2.16284      9.86685         0.002279      0.000974     -0.005136
      7.44163      2.14697     16.78279        -0.001093     -0.002942      0.002806
      0.82590      2.73512      3.91306        -0.000939      0.001306     -0.000370
      0.76434      2.43490     10.97364        -0.003008     -0.004372      0.003115
      0.81404      2.77837     17.73804         0.000367     -0.006831      0.004242
      3.96191      5.43785      2.91540        -0.002609     -0.001600     -0.003699
      3.96682      5.38277      9.83387        -0.000244      0.002017     -0.002041
      3.95639      5.50550     16.68907         0.002837      0.010051     -0.001125
     -0.84250      4.03262      1.70271        -0.001793     -0.001791      0.000637
     -0.82209      4.00136      8.69008         0.001134     -0.001386     -0.000944
     -0.87120      4.02693     15.53728         0.001277      0.000762      0.003055
      5.62638      4.25285      5.10216        -0.000060     -0.000683      0.000404
      5.69375      4.16907     11.98693         0.004530     -0.004297     -0.002016
      5.61347      4.25090     18.92584        -0.000315      0.000090     -0.002877
      1.71347      5.53105      1.67762         0.000030     -0.002804     -0.000718
      1.71374      5.53583      8.59742        -0.000384      0.000563     -0.000261
      1.70859      5.50814     15.47639        -0.000509      0.001954      0.000216
      3.06364      2.74361      5.14285        -0.002666      0.000109     -0.000125
      3.04886      2.66092     12.08333         0.002976      0.003150     -0.000921
      3.06409      2.74078     18.95440        -0.001137     -0.001918      0.000890
     -0.85850      6.99838      1.65457        -0.001225     -0.002580     -0.000779
     -0.83136      6.99547      8.55829        -0.000945     -0.001455     -0.001046
     -0.87593      6.96061     15.44307        -0.001779     -0.000942     -0.003182
      5.66148      1.28992      5.16900        -0.001871     -0.003991     -0.001363
      5.66018      1.24339     12.06612        -0.000552      0.004526      0.000363
      5.64088      1.27522     18.97960         0.000028     -0.002863      0.001918
      5.03244      1.03641      1.61218        -0.003355     -0.003085     -0.001609
      5.01629      1.04807      8.44253         0.001260     -0.001069      0.001789
      5.02601      0.99789     15.43133         0.003461      0.000699     -0.003118
     -0.25099      7.25759      5.12190        -0.002246     -0.003281      0.000106
     -0.12898      7.17554     12.13659        -0.001747      0.001353     -0.000545
     -0.24907      7.23760     18.95298         0.000350     -0.000008      0.003147
      6.15166      3.84265      1.62709        -0.000497     -0.002475     -0.000635
      6.16656      3.83982      8.48016         0.001267      0.001209      0.001284
      6.12452      3.84867     15.48574        -0.001093      0.000730     -0.000532
     -1.36461      4.42828      5.09899         0.000604     -0.000549      0.000121
     -1.36317      4.55299     12.07225         0.005542      0.000625     -0.000559
     -1.37633      4.43614     18.93426        -0.003287     -0.000466     -0.000146
      3.15863      3.41025      1.67349        -0.001003     -0.000657      0.000792
      3.10257      3.37873      8.60916         0.002861      0.004518     -0.001048
      3.15825      3.38839     15.57268         0.002244     -0.001083      0.007214
      1.61648      4.86058      5.04043        -0.000264      0.000345      0.001398
      1.57837      4.72290     11.84123         0.002245      0.002522     -0.008033
      1.62919      4.86765     18.88633        -0.000497     -0.004442     -0.005004
      0.00568      0.00608      1.90409        -0.001329     -0.001556     -0.001016
      4.75141      8.23628      8.79666         0.003701      0.007647     -0.029939
      4.77418      8.28294     15.71616         0.001789      0.001660     -0.006900
     -0.00262     -0.01033      5.36839        -0.000550      0.000415      0.001358
      9.64137      0.25035     12.08036        -0.000948      0.002013      0.006997
      0.00112      0.00473     19.16934        -0.001223     -0.001798      0.000262
      1.19959      2.07441      1.67205        -0.001246     -0.002159      0.000025
      1.14662      2.03370      8.53196         0.003711      0.003385      0.001235
      1.21133      2.05919     15.58233         0.001870      0.002872      0.000276
      3.57363      6.19444      5.08649         0.000257     -0.000433     -0.000752
      3.54404      6.06714     12.00139         0.000597      0.004123     -0.000429
      3.58456      6.19948     18.94467        -0.000826     -0.001618     -0.001938
      7.16463      0.00450      1.66142        -0.001284     -0.002194      0.000021
      7.13813     -0.00826      8.51952         0.002608      0.000221      0.000292
      7.16877     -0.00472     15.53152         0.000230     -0.000999     -0.001074
      2.38403      0.00199      5.09154        -0.000071     -0.000617     -0.000050
      2.64529     -0.02375     12.03428        -0.001569      0.000836      0.000390
      2.39473     -0.00324     18.96340        -0.001847     -0.001181     -0.000902
     -3.57887      6.20459      1.64939        -0.001149     -0.001737     -0.000304
     -3.58452      6.18829      8.49658        -0.000472      0.002412      0.000896
      5.96944      6.21130     15.50354         0.002764     -0.000026     -0.002275
     -1.19820      2.06160      5.10424        -0.000869      0.000310     -0.001092
      7.94067      2.29572     12.06220        -0.004354      0.002213      0.000156
     -1.19569      2.07540     18.97985        -0.000466     -0.002145     -0.000192
      0.02201      5.48415      6.82283         0.000110     -0.000247     -0.000353
      0.04952      5.40215     13.81971         0.003376     -0.000925     -0.000090
      0.01599      5.49345     20.69175        -0.000611     -0.004109     -0.000718
      4.74770      2.82043      6.79070         0.001653     -0.002811     -0.000716
      4.72753      2.78088     13.80670        -0.001495      0.003283      0.000506
      4.76373      2.78473     20.66901        -0.001243     -0.000271     -0.000098
      4.79420      2.73462      3.38417        -0.001188     -0.002605     -0.000015
      4.75602      2.70499     10.24882         0.001482      0.000784      0.000405
      4.79731      2.70552     17.26589         0.001401     -0.004946     -0.000570
     -0.01531      5.55487      3.36481        -0.000546     -0.002060     -0.000090
     -0.01241      5.60228     10.25886         0.000559      0.002752      0.000099
     -0.01900      5.53976     17.23425        -0.002154      0.002761     -0.001492
      3.67888      0.25696      1.65670        -0.001392     -0.000743      0.000753
      3.67818      0.24904      8.54772        -0.000021      0.002845      0.001039
      3.67101      0.22167     15.47503         0.001210     -0.002204     -0.002259
      1.10752      8.02812      5.13495        -0.001236      0.002360     -0.001005
      1.20190      7.99423     12.06014        -0.000439     -0.002206      0.001030
      1.10512      8.01667     18.96705        -0.001192     -0.003426      0.001028
      7.50299      3.06032      1.68042        -0.002036     -0.003162      0.001674
      7.50641      3.04993      8.59156        -0.000110     -0.001875      0.001773
      7.47149      3.06226     15.53510         0.002427      0.001057      0.000066
     -2.71271      5.21709      5.10303        -0.003734     -0.003213     -0.000102
     -2.75823      5.26862     12.00455         0.000334      0.002745      0.000092
     -2.72789      5.22038     18.93912         0.000300     -0.001099     -0.002444
      3.15905      4.97294      1.67151         0.000145     -0.002390      0.000864
      3.14251      4.94131      8.58741         0.004390      0.001359      0.000556
      3.15440      4.94841     15.49198        -0.001014      0.003696      0.000003
      1.61672      3.30044      5.11973         0.003373     -0.002151     -0.001036
      1.59243      3.18632     12.08947         0.006268      0.008499      0.011176
      1.62158      3.30748     18.95751        -0.001965     -0.001979     -0.000561
     -4.78985      8.24223      6.34614         0.000519      0.002202     -0.003894
      0.13288      0.42337     13.04472        -0.003234     -0.000078      0.017306
     -0.00204     -0.01308     20.14821        -0.002029     -0.004025      0.001815
      0.00077     -0.00766      2.88236        -0.001496     -0.002806      0.000446
      0.41498      1.13042     11.58895         0.000636      0.006216      0.015592
      4.76731      8.25319     16.69574         0.001758     -0.000480     -0.008772
      4.70422      8.12560      9.76422         0.006280      0.012521      0.032856
 -----------------------------------------------------------------------------------
    total drift:                                0.006235     -0.008070      0.000362


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75131406 eV

  energy  without entropy=     -941.75131406  energy(sigma->0) =     -941.75131406
 
 d Force = 0.1584346E-02[ 0.135E-02, 0.181E-02]  d Energy = 0.1583706E-02 0.640E-06
 d Force =-0.1476243E+00[-0.143E+00,-0.152E+00]  d Ewald  =-0.1476296E+00 0.531E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44456     -2.32137     -0.12655
     -2.32137    -49.70572     -1.34389
     -0.12655     -1.34389    -48.85075
  FORCES: max atom, RMS     0.035717    0.006302
  FORCE total and by dimension    0.072679    0.032856
  Stress total and by dimension   84.960882   49.705715
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.255E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2954
 eigenvalue spectrum of G is  1.2954  1.2954


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.88 KBytes
  max/ min on nodes  :       5770.65       4784.42

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   12.77: real time   12.83


----------------------------------------- Iteration  114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.67: real time    1.67
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.78: real time    1.79

 eigenvalue-minimisations  :  4716
 total energy-change (2. order) :-0.7283624E-04  (-0.7919377E-03)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8737155 magnetization 

 Broyden mixing:
  rms(total) = 0.25907E-02    rms(broyden)= 0.25809E-02
  rms(prec ) = 0.26311E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.23266703
  -Hartree energ DENC   =    -17329.77875176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10702734
  PAW double counting   =    101793.22329297  -101789.44310725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69558166
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75138691 eV

  energy without entropy =     -941.75138691  energy(sigma->0) =     -941.75138691


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4212
 total energy-change (2. order) :-0.1925728E-04  (-0.2335749E-04)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8736918 magnetization 

 Broyden mixing:
  rms(total) = 0.10522E-02    rms(broyden)= 0.10486E-02
  rms(prec ) = 0.11015E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0302
  1.0302

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.23266703
  -Hartree energ DENC   =    -17329.76097427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10567924
  PAW double counting   =    101793.24660461  -101789.46605900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71239018
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75140616 eV

  energy without entropy =     -941.75140616  energy(sigma->0) =     -941.75140616


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.2586341E-05  (-0.8874403E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8736871 magnetization 

 Broyden mixing:
  rms(total) = 0.59392E-03    rms(broyden)= 0.59330E-03
  rms(prec ) = 0.62275E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4659
  1.0355  1.8963

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.23266703
  -Hartree energ DENC   =    -17329.75948433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10551072
  PAW double counting   =    101793.08966638  -101789.30866549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71416430
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75140358 eV

  energy without entropy =     -941.75140358  energy(sigma->0) =     -941.75140358


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.95

 eigenvalue-minimisations  :  3117
 total energy-change (2. order) : 0.4380418E-06  (-0.3668078E-06)
 number of electron     864.0000019 magnetization 
 augmentation part      122.8736871 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.23266703
  -Hartree energ DENC   =    -17329.76107444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10556452
  PAW double counting   =    101792.90266365  -101789.12114806
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71314225
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75140314 eV

  energy without entropy =     -941.75140314  energy(sigma->0) =     -941.75140314


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2364       2 -71.5241       3 -71.6014       4 -71.3375       5 -71.8469
       6 -71.2616       7 -71.2305       8 -71.4958       9 -71.6635      10 -71.3221
      11 -71.7905      12 -71.2473      13 -71.2338      14 -71.5255      15 -71.6294
      16 -71.3448      17 -71.8323      18 -71.2710      19 -71.2860      20 -71.8242
      21 -71.3470      22 -71.2080      23 -71.5997      24 -71.4707      25 -71.3055
      26 -71.8159      27 -71.3335      28 -71.2160      29 -71.6578      30 -71.5055
      31 -71.2883      32 -72.2934      33 -71.3608      34 -71.2035      35 -71.6034
      36 -71.4622      37 -71.4491      38 -71.7983      39 -71.7729      40 -71.5467
      41 -72.1125      42 -71.5343      43 -71.4411      44 -71.7509      45 -71.7898
      46 -71.5571      47 -72.0728      48 -71.5415      49 -71.4528      50 -71.7814
      51 -71.7523      52 -71.5324      53 -72.1430      54 -71.5414      55 -71.4291
      56 -71.7448      57 -71.7349      58 -71.5080      59 -72.1746      60 -71.5120
      61 -71.4256      62 -71.7445      63 -71.7444      64 -71.5131      65 -72.1343
      66 -71.5023      67 -71.4248      68 -71.7604      69 -71.7493      70 -71.5235
      71 -72.1575      72 -71.5155      73 -70.9006      74 -71.2875      75 -71.1999
      76 -70.9965      77 -73.8387      78 -70.9714      79 -44.2968      80 -44.7667
      81 -44.5203      82 -44.4130      83 -45.3003      84 -44.4154      85 -44.3089
      86 -44.5938      87 -44.6084      88 -44.4048      89 -45.0046      90 -44.3750
      91 -44.3063      92 -44.5962      93 -44.6233      94 -44.3914      95 -45.1439
      96 -44.3705      97 -44.8460      98 -45.0354      99 -44.6460     100 -44.6960
     101 -45.0332     102 -44.5736     103 -44.6618     104 -45.1058     105 -44.7798
     106 -44.5646     107 -44.9720     108 -44.7402     109 -86.2661     110 -86.5937
     111 -86.5755     112 -86.3531     113 -86.9222     114 -86.3497     115 -86.2665
     116 -86.6081     117 -86.5977     118 -86.3551     119 -86.8865     120 -86.3418
     121 -86.2618     122 -86.5967     123 -86.5930     124 -86.3646     125 -87.0216
     126 -86.3564     127 -35.7318     128 -37.7478     129 -35.6804     130 -35.6271
     131 -36.4184     132 -35.8932     133 -36.1001
 
 
 
 E-fermi :   2.3140     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4154      2.00000
      2     -36.2909      2.00000
      3     -36.2152      2.00000
      4     -36.1583      2.00000
      5     -36.1509      2.00000
      6     -36.1457      2.00000
      7     -36.0988      2.00000
      8     -35.9535      2.00000
      9     -35.8955      2.00000
     10     -35.8848      2.00000
     11     -35.8581      2.00000
     12     -35.8224      2.00000
     13     -35.7714      2.00000
     14     -35.7579      2.00000
     15     -35.7469      2.00000
     16     -35.7340      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6922      2.00000
     20     -35.6842      2.00000
     21     -35.6547      2.00000
     22     -35.5381      2.00000
     23     -35.5373      2.00000
     24     -35.5281      2.00000
     25     -35.5154      2.00000
     26     -35.5006      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4307      2.00000
     30     -35.4215      2.00000
     31     -18.7931      2.00000
     32     -18.6436      2.00000
     33     -18.6108      2.00000
     34     -18.4092      2.00000
     35     -18.3533      2.00000
     36     -18.3155      2.00000
     37     -18.3046      2.00000
     38     -18.2820      2.00000
     39     -18.2390      2.00000
     40     -18.2245      2.00000
     41     -18.0915      2.00000
     42     -18.0785      2.00000
     43     -18.0401      2.00000
     44     -18.0358      2.00000
     45     -18.0208      2.00000
     46     -18.0128      2.00000
     47     -17.9640      2.00000
     48     -17.8839      2.00000
     49     -17.8822      2.00000
     50     -17.7013      2.00000
     51     -17.6138      2.00000
     52     -17.5702      2.00000
     53     -17.5330      2.00000
     54     -17.5003      2.00000
     55     -17.4595      2.00000
     56     -17.4373      2.00000
     57     -17.4179      2.00000
     58     -17.3653      2.00000
     59     -17.3539      2.00000
     60     -17.3465      2.00000
     61     -17.3006      2.00000
     62     -17.2893      2.00000
     63     -17.2800      2.00000
     64     -17.2643      2.00000
     65     -17.2302      2.00000
     66     -17.1961      2.00000
     67     -17.1883      2.00000
     68     -17.1834      2.00000
     69     -17.1751      2.00000
     70     -17.1699      2.00000
     71     -17.1548      2.00000
     72     -17.1328      2.00000
     73     -17.1076      2.00000
     74     -17.0961      2.00000
     75     -17.0754      2.00000
     76     -17.0593      2.00000
     77     -17.0562      2.00000
     78     -17.0498      2.00000
     79     -17.0491      2.00000
     80     -17.0355      2.00000
     81     -17.0076      2.00000
     82     -17.0036      2.00000
     83     -16.9984      2.00000
     84     -16.9913      2.00000
     85     -16.9736      2.00000
     86     -16.9677      2.00000
     87     -16.9522      2.00000
     88     -16.9496      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9087      2.00000
     92     -16.9016      2.00000
     93     -16.8894      2.00000
     94     -16.8854      2.00000
     95     -16.8810      2.00000
     96     -16.8779      2.00000
     97     -16.8640      2.00000
     98     -16.8473      2.00000
     99     -16.8342      2.00000
    100     -16.8266      2.00000
    101     -16.8226      2.00000
    102     -16.8199      2.00000
    103     -16.8176      2.00000
    104     -16.7883      2.00000
    105     -16.7761      2.00000
    106     -16.7694      2.00000
    107     -16.7629      2.00000
    108     -16.7579      2.00000
    109     -16.7555      2.00000
    110     -16.7306      2.00000
    111     -16.7219      2.00000
    112     -16.7077      2.00000
    113     -16.6922      2.00000
    114     -16.6894      2.00000
    115     -16.6876      2.00000
    116     -16.6778      2.00000
    117     -16.6717      2.00000
    118     -16.6656      2.00000
    119     -16.6626      2.00000
    120     -16.6535      2.00000
    121     -16.6363      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5727      2.00000
    126     -16.5641      2.00000
    127     -16.5556      2.00000
    128     -16.5523      2.00000
    129     -16.5489      2.00000
    130     -16.5394      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4421      2.00000
    135     -16.4305      2.00000
    136     -16.4249      2.00000
    137     -16.3968      2.00000
    138     -16.3420      2.00000
    139     -16.3403      2.00000
    140     -15.8825      2.00000
    141     -15.7449      2.00000
    142     -15.7389      2.00000
    143     -15.7134      2.00000
    144     -15.5905      2.00000
    145     -15.5676      2.00000
    146     -15.5343      2.00000
    147     -15.4672      2.00000
    148     -15.4332      2.00000
    149     -15.4068      2.00000
    150     -15.3860      2.00000
    151     -15.3776      2.00000
    152     -15.3673      2.00000
    153     -15.3638      2.00000
    154     -15.3509      2.00000
    155     -15.3061      2.00000
    156     -15.2730      2.00000
    157     -15.2682      2.00000
    158     -15.2259      2.00000
    159     -15.2174      2.00000
    160     -15.2098      2.00000
    161     -15.2028      2.00000
    162     -15.1915      2.00000
    163     -15.1800      2.00000
    164     -15.1761      2.00000
    165     -15.1580      2.00000
    166     -15.1523      2.00000
    167     -15.1452      2.00000
    168     -15.1309      2.00000
    169     -15.1267      2.00000
    170     -15.0927      2.00000
    171     -15.0836      2.00000
    172     -15.0692      2.00000
    173     -15.0585      2.00000
    174     -15.0558      2.00000
    175     -15.0252      2.00000
    176     -14.9782      2.00000
    177     -14.9724      2.00000
    178     -14.9677      2.00000
    179     -14.9574      2.00000
    180     -14.9519      2.00000
    181     -14.9477      2.00000
    182     -14.9346      2.00000
    183     -14.9306      2.00000
    184     -14.9263      2.00000
    185     -14.8912      2.00000
    186     -14.8537      2.00000
    187     -14.8486      2.00000
    188     -14.8382      2.00000
    189     -14.8348      2.00000
    190     -14.8334      2.00000
    191     -14.8117      2.00000
    192     -14.7574      2.00000
    193     -14.7540      2.00000
    194     -14.7458      2.00000
    195     -14.7421      2.00000
    196     -14.5688      2.00000
    197     -14.5392      2.00000
    198     -14.4489      2.00000
    199      -6.5127      2.00000
    200      -5.5327      2.00000
    201      -5.2677      2.00000
    202      -5.2262      2.00000
    203      -5.1543      2.00000
    204      -5.1228      2.00000
    205      -4.9764      2.00000
    206      -4.9533      2.00000
    207      -4.9393      2.00000
    208      -4.9249      2.00000
    209      -4.9131      2.00000
    210      -4.8146      2.00000
    211      -4.7352      2.00000
    212      -4.7285      2.00000
    213      -4.6806      2.00000
    214      -4.6714      2.00000
    215      -4.6426      2.00000
    216      -4.5871      2.00000
    217      -4.5865      2.00000
    218      -3.5834      2.00000
    219      -3.3855      2.00000
    220      -3.3299      2.00000
    221      -3.2347      2.00000
    222      -3.1866      2.00000
    223      -3.0924      2.00000
    224      -3.0843      2.00000
    225      -3.0664      2.00000
    226      -3.0434      2.00000
    227      -3.0234      2.00000
    228      -3.0171      2.00000
    229      -2.9825      2.00000
    230      -2.9314      2.00000
    231      -2.9185      2.00000
    232      -2.8916      2.00000
    233      -2.8766      2.00000
    234      -2.8422      2.00000
    235      -2.8315      2.00000
    236      -2.8288      2.00000
    237      -2.8150      2.00000
    238      -2.8123      2.00000
    239      -2.7892      2.00000
    240      -2.7653      2.00000
    241      -2.7504      2.00000
    242      -2.7446      2.00000
    243      -2.7249      2.00000
    244      -2.7122      2.00000
    245      -2.6622      2.00000
    246      -2.6615      2.00000
    247      -2.6404      2.00000
    248      -2.6333      2.00000
    249      -2.6206      2.00000
    250      -2.6133      2.00000
    251      -2.5993      2.00000
    252      -2.5580      2.00000
    253      -2.5491      2.00000
    254      -2.5288      2.00000
    255      -2.5256      2.00000
    256      -2.5210      2.00000
    257      -2.4711      2.00000
    258      -2.4592      2.00000
    259      -2.4404      2.00000
    260      -2.4365      2.00000
    261      -2.3604      2.00000
    262      -2.3547      2.00000
    263      -2.3488      2.00000
    264      -2.3410      2.00000
    265      -2.3320      2.00000
    266      -2.3185      2.00000
    267      -2.2942      2.00000
    268      -2.2928      2.00000
    269      -2.2906      2.00000
    270      -2.2128      2.00000
    271      -2.1932      2.00000
    272      -2.1902      2.00000
    273      -2.1656      2.00000
    274      -2.1642      2.00000
    275      -2.0866      2.00000
    276      -1.9397      2.00000
    277      -1.6290      2.00000
    278      -1.4561      2.00000
    279      -1.3573      2.00000
    280      -1.2843      2.00000
    281      -1.1412      2.00000
    282      -1.0576      2.00000
    283      -1.0431      2.00000
    284      -0.9988      2.00000
    285      -0.9462      2.00000
    286      -0.8991      2.00000
    287      -0.8949      2.00000
    288      -0.8649      2.00000
    289      -0.8407      2.00000
    290      -0.8251      2.00000
    291      -0.7990      2.00000
    292      -0.7481      2.00000
    293      -0.7262      2.00000
    294      -0.7121      2.00000
    295      -0.7000      2.00000
    296      -0.6762      2.00000
    297      -0.6322      2.00000
    298      -0.6195      2.00000
    299      -0.6061      2.00000
    300      -0.6006      2.00000
    301      -0.5787      2.00000
    302      -0.5745      2.00000
    303      -0.5377      2.00000
    304      -0.5235      2.00000
    305      -0.5174      2.00000
    306      -0.5147      2.00000
    307      -0.4556      2.00000
    308      -0.4443      2.00000
    309      -0.4296      2.00000
    310      -0.4192      2.00000
    311      -0.4063      2.00000
    312      -0.4023      2.00000
    313      -0.3942      2.00000
    314      -0.3842      2.00000
    315      -0.3777      2.00000
    316      -0.3553      2.00000
    317      -0.3071      2.00000
    318      -0.2935      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2505      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2340      2.00000
    325      -0.1809      2.00000
    326      -0.1780      2.00000
    327      -0.1704      2.00000
    328      -0.1277      2.00000
    329      -0.1173      2.00000
    330      -0.1128      2.00000
    331      -0.1062      2.00000
    332      -0.1016      2.00000
    333      -0.0894      2.00000
    334      -0.0836      2.00000
    335      -0.0341      2.00000
    336      -0.0146      2.00000
    337      -0.0031      2.00000
    338       0.0095      2.00000
    339       0.0947      2.00000
    340       0.1054      2.00000
    341       0.1109      2.00000
    342       0.1240      2.00000
    343       0.1411      2.00000
    344       0.1573      2.00000
    345       0.1966      2.00000
    346       0.2001      2.00000
    347       0.2160      2.00000
    348       0.2233      2.00000
    349       0.2500      2.00000
    350       0.2566      2.00000
    351       0.2664      2.00000
    352       0.2912      2.00000
    353       0.3005      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3758      2.00000
    357       0.3978      2.00000
    358       0.4022      2.00000
    359       0.4156      2.00000
    360       0.4295      2.00000
    361       0.4442      2.00000
    362       0.4465      2.00000
    363       0.5164      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6489      2.00000
    367       0.6505      2.00000
    368       0.7279      2.00000
    369       0.7771      2.00000
    370       0.8167      2.00000
    371       0.8457      2.00000
    372       0.8802      2.00000
    373       0.8889      2.00000
    374       0.9100      2.00000
    375       0.9514      2.00000
    376       0.9809      2.00000
    377       0.9883      2.00000
    378       1.0071      2.00000
    379       1.0326      2.00000
    380       1.0709      2.00000
    381       1.0969      2.00000
    382       1.1175      2.00000
    383       1.1347      2.00000
    384       1.1414      2.00000
    385       1.1580      2.00000
    386       1.1633      2.00000
    387       1.2162      2.00000
    388       1.2234      2.00000
    389       1.2344      2.00000
    390       1.2436      2.00000
    391       1.2593      2.00000
    392       1.2682      2.00000
    393       1.2764      2.00000
    394       1.2826      2.00000
    395       1.3276      2.00000
    396       1.3379      2.00000
    397       1.3788      2.00000
    398       1.3927      2.00000
    399       1.4230      2.00000
    400       1.4393      2.00000
    401       1.4462      2.00000
    402       1.4575      2.00000
    403       1.4635      2.00000
    404       1.4691      2.00000
    405       1.4798      2.00000
    406       1.4984      2.00000
    407       1.5050      2.00000
    408       1.5392      2.00000
    409       1.5520      2.00000
    410       1.5577      2.00000
    411       1.5770      2.00000
    412       1.5825      2.00000
    413       1.6010      2.00000
    414       1.6098      2.00000
    415       1.6495      2.00000
    416       1.6511      2.00000
    417       1.6638      2.00000
    418       1.6894      2.00000
    419       1.7152      2.00000
    420       1.7446      2.00000
    421       1.7510      2.00000
    422       1.7856      2.00000
    423       1.8073      2.00000
    424       1.8116      2.00000
    425       1.8345      2.00000
    426       1.8793      2.00000
    427       1.9103      2.00000
    428       1.9158      2.00000
    429       1.9243      2.00000
    430       1.9910      2.00000
    431       1.9924      2.00000
    432       2.0127      2.00000
    433       6.8247      0.00000
    434       7.6245      0.00000
    435       7.7346      0.00000
    436       8.0533      0.00000
    437       8.1451      0.00000
    438       8.1925      0.00000
    439       8.2232      0.00000
    440       8.4045      0.00000
    441       8.4555      0.00000
    442       8.5019      0.00000
    443       8.5268      0.00000
    444       8.5577      0.00000
    445       8.5682      0.00000
    446       8.5744      0.00000
    447       8.6103      0.00000
    448       8.6642      0.00000
    449       8.6785      0.00000
    450       8.7069      0.00000
    451       8.7128      0.00000
    452       8.7493      0.00000
    453       8.7663      0.00000
    454       8.7735      0.00000
    455       8.8388      0.00000
    456       8.8434      0.00000
    457       8.8578      0.00000
    458       8.8631      0.00000
    459       8.9022      0.00000
    460       8.9308      0.00000
    461       8.9385      0.00000
    462       8.9518      0.00000
    463       8.9600      0.00000
    464       8.9785      0.00000
    465       8.9856      0.00000
    466       8.9986      0.00000
    467       9.0426      0.00000
    468       9.0740      0.00000
    469       9.1151      0.00000
    470       9.1244      0.00000
    471       9.1415      0.00000
    472       9.1706      0.00000
    473       9.1813      0.00000
    474       9.2049      0.00000
    475       9.2204      0.00000
    476       9.2365      0.00000
    477       9.2670      0.00000
    478       9.2747      0.00000
    479       9.2890      0.00000
    480       9.3088      0.00000
    481       9.3143      0.00000
    482       9.3211      0.00000
    483       9.3320      0.00000
    484       9.3502      0.00000
    485       9.3660      0.00000
    486       9.3878      0.00000
    487       9.4010      0.00000
    488       9.4250      0.00000
    489       9.4450      0.00000
    490       9.4538      0.00000
    491       9.4633      0.00000
    492       9.4785      0.00000
    493       9.4909      0.00000
    494       9.4997      0.00000
    495       9.5131      0.00000
    496       9.5228      0.00000
    497       9.5353      0.00000
    498       9.5511      0.00000
    499       9.5817      0.00000
    500       9.5907      0.00000
    501       9.6007      0.00000
    502       9.6264      0.00000
    503       9.6285      0.00000
    504       9.6521      0.00000
    505       9.6645      0.00000
    506       9.6783      0.00000
    507       9.6828      0.00000
    508       9.6961      0.00000
    509       9.7092      0.00000
    510       9.7277      0.00000
    511       9.7366      0.00000
    512       9.7486      0.00000
    513       9.7628      0.00000
    514       9.7812      0.00000
    515       9.8019      0.00000
    516       9.8071      0.00000
    517       9.8157      0.00000
    518       9.8376      0.00000
    519       9.8569      0.00000
    520       9.8619      0.00000
    521       9.8781      0.00000
    522       9.8884      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4154      2.00000
      2     -36.2909      2.00000
      3     -36.2152      2.00000
      4     -36.1583      2.00000
      5     -36.1509      2.00000
      6     -36.1457      2.00000
      7     -36.0988      2.00000
      8     -35.9535      2.00000
      9     -35.8955      2.00000
     10     -35.8848      2.00000
     11     -35.8581      2.00000
     12     -35.8224      2.00000
     13     -35.7714      2.00000
     14     -35.7579      2.00000
     15     -35.7469      2.00000
     16     -35.7340      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6922      2.00000
     20     -35.6842      2.00000
     21     -35.6547      2.00000
     22     -35.5381      2.00000
     23     -35.5373      2.00000
     24     -35.5281      2.00000
     25     -35.5154      2.00000
     26     -35.5006      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4307      2.00000
     30     -35.4215      2.00000
     31     -18.8167      2.00000
     32     -18.6933      2.00000
     33     -18.5586      2.00000
     34     -18.3715      2.00000
     35     -18.3602      2.00000
     36     -18.3241      2.00000
     37     -18.3156      2.00000
     38     -18.2524      2.00000
     39     -18.2392      2.00000
     40     -18.1951      2.00000
     41     -18.1109      2.00000
     42     -18.1043      2.00000
     43     -18.0455      2.00000
     44     -18.0321      2.00000
     45     -18.0090      2.00000
     46     -17.9924      2.00000
     47     -17.9808      2.00000
     48     -17.9116      2.00000
     49     -17.8512      2.00000
     50     -17.6755      2.00000
     51     -17.6441      2.00000
     52     -17.5398      2.00000
     53     -17.5260      2.00000
     54     -17.5066      2.00000
     55     -17.4784      2.00000
     56     -17.4525      2.00000
     57     -17.3908      2.00000
     58     -17.3718      2.00000
     59     -17.3368      2.00000
     60     -17.3277      2.00000
     61     -17.3157      2.00000
     62     -17.3052      2.00000
     63     -17.2875      2.00000
     64     -17.2315      2.00000
     65     -17.2146      2.00000
     66     -17.2065      2.00000
     67     -17.2011      2.00000
     68     -17.1852      2.00000
     69     -17.1782      2.00000
     70     -17.1661      2.00000
     71     -17.1538      2.00000
     72     -17.1455      2.00000
     73     -17.1217      2.00000
     74     -17.1108      2.00000
     75     -17.0814      2.00000
     76     -17.0696      2.00000
     77     -17.0641      2.00000
     78     -17.0409      2.00000
     79     -17.0384      2.00000
     80     -17.0221      2.00000
     81     -17.0173      2.00000
     82     -17.0098      2.00000
     83     -16.9963      2.00000
     84     -16.9902      2.00000
     85     -16.9807      2.00000
     86     -16.9662      2.00000
     87     -16.9623      2.00000
     88     -16.9563      2.00000
     89     -16.9446      2.00000
     90     -16.9284      2.00000
     91     -16.9197      2.00000
     92     -16.9146      2.00000
     93     -16.8986      2.00000
     94     -16.8931      2.00000
     95     -16.8826      2.00000
     96     -16.8607      2.00000
     97     -16.8552      2.00000
     98     -16.8479      2.00000
     99     -16.8410      2.00000
    100     -16.8230      2.00000
    101     -16.8184      2.00000
    102     -16.8074      2.00000
    103     -16.8073      2.00000
    104     -16.7918      2.00000
    105     -16.7830      2.00000
    106     -16.7735      2.00000
    107     -16.7596      2.00000
    108     -16.7560      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7123      2.00000
    113     -16.7062      2.00000
    114     -16.7031      2.00000
    115     -16.6906      2.00000
    116     -16.6887      2.00000
    117     -16.6729      2.00000
    118     -16.6689      2.00000
    119     -16.6482      2.00000
    120     -16.6324      2.00000
    121     -16.6244      2.00000
    122     -16.6201      2.00000
    123     -16.5983      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5536      2.00000
    129     -16.5472      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4805      2.00000
    133     -16.4658      2.00000
    134     -16.4348      2.00000
    135     -16.4262      2.00000
    136     -16.4022      2.00000
    137     -16.3944      2.00000
    138     -16.3631      2.00000
    139     -16.3346      2.00000
    140     -15.8700      2.00000
    141     -15.7657      2.00000
    142     -15.7486      2.00000
    143     -15.6711      2.00000
    144     -15.5797      2.00000
    145     -15.5498      2.00000
    146     -15.5256      2.00000
    147     -15.4944      2.00000
    148     -15.4575      2.00000
    149     -15.4054      2.00000
    150     -15.3891      2.00000
    151     -15.3764      2.00000
    152     -15.3678      2.00000
    153     -15.3585      2.00000
    154     -15.3412      2.00000
    155     -15.3016      2.00000
    156     -15.2888      2.00000
    157     -15.2779      2.00000
    158     -15.2451      2.00000
    159     -15.2139      2.00000
    160     -15.2064      2.00000
    161     -15.2005      2.00000
    162     -15.1957      2.00000
    163     -15.1894      2.00000
    164     -15.1796      2.00000
    165     -15.1728      2.00000
    166     -15.1670      2.00000
    167     -15.1492      2.00000
    168     -15.1388      2.00000
    169     -15.1077      2.00000
    170     -15.0944      2.00000
    171     -15.0771      2.00000
    172     -15.0686      2.00000
    173     -15.0490      2.00000
    174     -15.0401      2.00000
    175     -15.0304      2.00000
    176     -15.0075      2.00000
    177     -14.9944      2.00000
    178     -14.9853      2.00000
    179     -14.9766      2.00000
    180     -14.9545      2.00000
    181     -14.9355      2.00000
    182     -14.9213      2.00000
    183     -14.9100      2.00000
    184     -14.8947      2.00000
    185     -14.8814      2.00000
    186     -14.8672      2.00000
    187     -14.8558      2.00000
    188     -14.8451      2.00000
    189     -14.8267      2.00000
    190     -14.8210      2.00000
    191     -14.7905      2.00000
    192     -14.7659      2.00000
    193     -14.7544      2.00000
    194     -14.7378      2.00000
    195     -14.7226      2.00000
    196     -14.5568      2.00000
    197     -14.5292      2.00000
    198     -14.4519      2.00000
    199      -6.5210      2.00000
    200      -5.4215      2.00000
    201      -5.3342      2.00000
    202      -5.2462      2.00000
    203      -5.0851      2.00000
    204      -5.0776      2.00000
    205      -4.9952      2.00000
    206      -4.9767      2.00000
    207      -4.9530      2.00000
    208      -4.9317      2.00000
    209      -4.8822      2.00000
    210      -4.8023      2.00000
    211      -4.7879      2.00000
    212      -4.7449      2.00000
    213      -4.6975      2.00000
    214      -4.6773      2.00000
    215      -4.6643      2.00000
    216      -4.6012      2.00000
    217      -4.5334      2.00000
    218      -3.7125      2.00000
    219      -3.4749      2.00000
    220      -3.3773      2.00000
    221      -3.2559      2.00000
    222      -3.2061      2.00000
    223      -3.1527      2.00000
    224      -3.1337      2.00000
    225      -3.1090      2.00000
    226      -3.0919      2.00000
    227      -3.0592      2.00000
    228      -3.0140      2.00000
    229      -3.0021      2.00000
    230      -2.9594      2.00000
    231      -2.9579      2.00000
    232      -2.9484      2.00000
    233      -2.9352      2.00000
    234      -2.8998      2.00000
    235      -2.8549      2.00000
    236      -2.8331      2.00000
    237      -2.7923      2.00000
    238      -2.7721      2.00000
    239      -2.7681      2.00000
    240      -2.7367      2.00000
    241      -2.7277      2.00000
    242      -2.7202      2.00000
    243      -2.7028      2.00000
    244      -2.6959      2.00000
    245      -2.6903      2.00000
    246      -2.6685      2.00000
    247      -2.6432      2.00000
    248      -2.6320      2.00000
    249      -2.6220      2.00000
    250      -2.5896      2.00000
    251      -2.5820      2.00000
    252      -2.5784      2.00000
    253      -2.5648      2.00000
    254      -2.5313      2.00000
    255      -2.5111      2.00000
    256      -2.4886      2.00000
    257      -2.4796      2.00000
    258      -2.4431      2.00000
    259      -2.4166      2.00000
    260      -2.3914      2.00000
    261      -2.3876      2.00000
    262      -2.3733      2.00000
    263      -2.3421      2.00000
    264      -2.3327      2.00000
    265      -2.2925      2.00000
    266      -2.2839      2.00000
    267      -2.2513      2.00000
    268      -2.2164      2.00000
    269      -2.2000      2.00000
    270      -2.1867      2.00000
    271      -2.1747      2.00000
    272      -2.1476      2.00000
    273      -2.1203      2.00000
    274      -2.0800      2.00000
    275      -2.0222      2.00000
    276      -1.9418      2.00000
    277      -1.6217      2.00000
    278      -1.4882      2.00000
    279      -1.2244      2.00000
    280      -1.1500      2.00000
    281      -1.0901      2.00000
    282      -1.0368      2.00000
    283      -1.0044      2.00000
    284      -0.9895      2.00000
    285      -0.9590      2.00000
    286      -0.8692      2.00000
    287      -0.8511      2.00000
    288      -0.8385      2.00000
    289      -0.8089      2.00000
    290      -0.7839      2.00000
    291      -0.7705      2.00000
    292      -0.7434      2.00000
    293      -0.7334      2.00000
    294      -0.7206      2.00000
    295      -0.6913      2.00000
    296      -0.6825      2.00000
    297      -0.6757      2.00000
    298      -0.6375      2.00000
    299      -0.6213      2.00000
    300      -0.6073      2.00000
    301      -0.5850      2.00000
    302      -0.5586      2.00000
    303      -0.5508      2.00000
    304      -0.5447      2.00000
    305      -0.5317      2.00000
    306      -0.4895      2.00000
    307      -0.4631      2.00000
    308      -0.4581      2.00000
    309      -0.4463      2.00000
    310      -0.4266      2.00000
    311      -0.4061      2.00000
    312      -0.3802      2.00000
    313      -0.3689      2.00000
    314      -0.3634      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3069      2.00000
    318      -0.3017      2.00000
    319      -0.2892      2.00000
    320      -0.2827      2.00000
    321      -0.2617      2.00000
    322      -0.2346      2.00000
    323      -0.2313      2.00000
    324      -0.2242      2.00000
    325      -0.2174      2.00000
    326      -0.1943      2.00000
    327      -0.1810      2.00000
    328      -0.1651      2.00000
    329      -0.1580      2.00000
    330      -0.1331      2.00000
    331      -0.1186      2.00000
    332      -0.1181      2.00000
    333      -0.0863      2.00000
    334      -0.0751      2.00000
    335      -0.0524      2.00000
    336      -0.0256      2.00000
    337       0.0003      2.00000
    338       0.0093      2.00000
    339       0.0305      2.00000
    340       0.0421      2.00000
    341       0.0607      2.00000
    342       0.0757      2.00000
    343       0.0852      2.00000
    344       0.1228      2.00000
    345       0.1518      2.00000
    346       0.1757      2.00000
    347       0.2041      2.00000
    348       0.2131      2.00000
    349       0.2271      2.00000
    350       0.2339      2.00000
    351       0.2579      2.00000
    352       0.2790      2.00000
    353       0.3030      2.00000
    354       0.3304      2.00000
    355       0.3455      2.00000
    356       0.3783      2.00000
    357       0.4106      2.00000
    358       0.4229      2.00000
    359       0.4608      2.00000
    360       0.4751      2.00000
    361       0.4903      2.00000
    362       0.5314      2.00000
    363       0.5475      2.00000
    364       0.5581      2.00000
    365       0.6519      2.00000
    366       0.6711      2.00000
    367       0.6817      2.00000
    368       0.7036      2.00000
    369       0.7214      2.00000
    370       0.7540      2.00000
    371       0.8327      2.00000
    372       0.8585      2.00000
    373       0.9070      2.00000
    374       0.9217      2.00000
    375       0.9744      2.00000
    376       1.0093      2.00000
    377       1.0110      2.00000
    378       1.0473      2.00000
    379       1.0540      2.00000
    380       1.0913      2.00000
    381       1.1061      2.00000
    382       1.1150      2.00000
    383       1.1576      2.00000
    384       1.1647      2.00000
    385       1.1914      2.00000
    386       1.2002      2.00000
    387       1.2202      2.00000
    388       1.2359      2.00000
    389       1.2523      2.00000
    390       1.2660      2.00000
    391       1.2730      2.00000
    392       1.2870      2.00000
    393       1.2908      2.00000
    394       1.3193      2.00000
    395       1.3376      2.00000
    396       1.3470      2.00000
    397       1.3682      2.00000
    398       1.3747      2.00000
    399       1.3985      2.00000
    400       1.4021      2.00000
    401       1.4145      2.00000
    402       1.4323      2.00000
    403       1.4429      2.00000
    404       1.4706      2.00000
    405       1.4732      2.00000
    406       1.4829      2.00000
    407       1.4985      2.00000
    408       1.5098      2.00000
    409       1.5133      2.00000
    410       1.5438      2.00000
    411       1.5522      2.00000
    412       1.5700      2.00000
    413       1.6004      2.00000
    414       1.6136      2.00000
    415       1.6148      2.00000
    416       1.6263      2.00000
    417       1.6499      2.00000
    418       1.6525      2.00000
    419       1.6941      2.00000
    420       1.6990      2.00000
    421       1.7152      2.00000
    422       1.7465      2.00000
    423       1.7662      2.00000
    424       1.7872      2.00000
    425       1.8014      2.00000
    426       1.8234      2.00000
    427       1.8306      2.00000
    428       1.8782      2.00000
    429       1.9336      2.00000
    430       1.9689      2.00000
    431       1.9916      2.00000
    432       2.0461      2.00000
    433       7.2505      0.00000
    434       7.9458      0.00000
    435       8.0098      0.00000
    436       8.0734      0.00000
    437       8.0800      0.00000
    438       8.1600      0.00000
    439       8.2360      0.00000
    440       8.3507      0.00000
    441       8.4063      0.00000
    442       8.4389      0.00000
    443       8.4752      0.00000
    444       8.5127      0.00000
    445       8.5726      0.00000
    446       8.5947      0.00000
    447       8.6119      0.00000
    448       8.6282      0.00000
    449       8.6642      0.00000
    450       8.6696      0.00000
    451       8.7159      0.00000
    452       8.7434      0.00000
    453       8.7677      0.00000
    454       8.8007      0.00000
    455       8.8166      0.00000
    456       8.8282      0.00000
    457       8.8633      0.00000
    458       8.8858      0.00000
    459       8.9068      0.00000
    460       8.9133      0.00000
    461       8.9509      0.00000
    462       8.9813      0.00000
    463       8.9974      0.00000
    464       9.0048      0.00000
    465       9.0322      0.00000
    466       9.0441      0.00000
    467       9.0729      0.00000
    468       9.0903      0.00000
    469       9.1099      0.00000
    470       9.1249      0.00000
    471       9.1479      0.00000
    472       9.1646      0.00000
    473       9.1778      0.00000
    474       9.2035      0.00000
    475       9.2188      0.00000
    476       9.2298      0.00000
    477       9.2374      0.00000
    478       9.2568      0.00000
    479       9.2614      0.00000
    480       9.2710      0.00000
    481       9.3011      0.00000
    482       9.3146      0.00000
    483       9.3316      0.00000
    484       9.3391      0.00000
    485       9.3657      0.00000
    486       9.3722      0.00000
    487       9.3976      0.00000
    488       9.4032      0.00000
    489       9.4145      0.00000
    490       9.4211      0.00000
    491       9.4378      0.00000
    492       9.4418      0.00000
    493       9.4641      0.00000
    494       9.4788      0.00000
    495       9.4969      0.00000
    496       9.5107      0.00000
    497       9.5283      0.00000
    498       9.5360      0.00000
    499       9.5518      0.00000
    500       9.5665      0.00000
    501       9.5747      0.00000
    502       9.6013      0.00000
    503       9.6083      0.00000
    504       9.6149      0.00000
    505       9.6244      0.00000
    506       9.6378      0.00000
    507       9.6431      0.00000
    508       9.6599      0.00000
    509       9.6783      0.00000
    510       9.6858      0.00000
    511       9.7060      0.00000
    512       9.7118      0.00000
    513       9.7123      0.00000
    514       9.7331      0.00000
    515       9.7668      0.00000
    516       9.7825      0.00000
    517       9.8063      0.00000
    518       9.8207      0.00000
    519       9.8416      0.00000
    520       9.8512      0.00000
    521       9.8560      0.00000
    522       9.8817      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4154      2.00000
      2     -36.2909      2.00000
      3     -36.2152      2.00000
      4     -36.1583      2.00000
      5     -36.1509      2.00000
      6     -36.1457      2.00000
      7     -36.0988      2.00000
      8     -35.9535      2.00000
      9     -35.8955      2.00000
     10     -35.8848      2.00000
     11     -35.8581      2.00000
     12     -35.8224      2.00000
     13     -35.7714      2.00000
     14     -35.7579      2.00000
     15     -35.7469      2.00000
     16     -35.7340      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6922      2.00000
     20     -35.6842      2.00000
     21     -35.6547      2.00000
     22     -35.5381      2.00000
     23     -35.5373      2.00000
     24     -35.5281      2.00000
     25     -35.5154      2.00000
     26     -35.5006      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4307      2.00000
     30     -35.4215      2.00000
     31     -18.8243      2.00000
     32     -18.6499      2.00000
     33     -18.5998      2.00000
     34     -18.3737      2.00000
     35     -18.3565      2.00000
     36     -18.3249      2.00000
     37     -18.3078      2.00000
     38     -18.2614      2.00000
     39     -18.2261      2.00000
     40     -18.2072      2.00000
     41     -18.1152      2.00000
     42     -18.1030      2.00000
     43     -18.0385      2.00000
     44     -18.0289      2.00000
     45     -18.0164      2.00000
     46     -17.9932      2.00000
     47     -17.9832      2.00000
     48     -17.9142      2.00000
     49     -17.8495      2.00000
     50     -17.6545      2.00000
     51     -17.6286      2.00000
     52     -17.5720      2.00000
     53     -17.5247      2.00000
     54     -17.4878      2.00000
     55     -17.4687      2.00000
     56     -17.4328      2.00000
     57     -17.4200      2.00000
     58     -17.3934      2.00000
     59     -17.3557      2.00000
     60     -17.3301      2.00000
     61     -17.3126      2.00000
     62     -17.2996      2.00000
     63     -17.2678      2.00000
     64     -17.2209      2.00000
     65     -17.2188      2.00000
     66     -17.2119      2.00000
     67     -17.2066      2.00000
     68     -17.1927      2.00000
     69     -17.1828      2.00000
     70     -17.1691      2.00000
     71     -17.1631      2.00000
     72     -17.1319      2.00000
     73     -17.1205      2.00000
     74     -17.1012      2.00000
     75     -17.0782      2.00000
     76     -17.0706      2.00000
     77     -17.0562      2.00000
     78     -17.0450      2.00000
     79     -17.0369      2.00000
     80     -17.0263      2.00000
     81     -17.0139      2.00000
     82     -17.0084      2.00000
     83     -17.0002      2.00000
     84     -16.9859      2.00000
     85     -16.9746      2.00000
     86     -16.9693      2.00000
     87     -16.9652      2.00000
     88     -16.9602      2.00000
     89     -16.9524      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9117      2.00000
     93     -16.8938      2.00000
     94     -16.8858      2.00000
     95     -16.8778      2.00000
     96     -16.8652      2.00000
     97     -16.8550      2.00000
     98     -16.8442      2.00000
     99     -16.8425      2.00000
    100     -16.8256      2.00000
    101     -16.8214      2.00000
    102     -16.8126      2.00000
    103     -16.7909      2.00000
    104     -16.7894      2.00000
    105     -16.7843      2.00000
    106     -16.7759      2.00000
    107     -16.7670      2.00000
    108     -16.7546      2.00000
    109     -16.7472      2.00000
    110     -16.7381      2.00000
    111     -16.7349      2.00000
    112     -16.7216      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6941      2.00000
    116     -16.6881      2.00000
    117     -16.6795      2.00000
    118     -16.6594      2.00000
    119     -16.6445      2.00000
    120     -16.6348      2.00000
    121     -16.6263      2.00000
    122     -16.6138      2.00000
    123     -16.5935      2.00000
    124     -16.5930      2.00000
    125     -16.5765      2.00000
    126     -16.5684      2.00000
    127     -16.5642      2.00000
    128     -16.5525      2.00000
    129     -16.5464      2.00000
    130     -16.5367      2.00000
    131     -16.5274      2.00000
    132     -16.4894      2.00000
    133     -16.4644      2.00000
    134     -16.4341      2.00000
    135     -16.4297      2.00000
    136     -16.3991      2.00000
    137     -16.3956      2.00000
    138     -16.3612      2.00000
    139     -16.3346      2.00000
    140     -15.8654      2.00000
    141     -15.7598      2.00000
    142     -15.7282      2.00000
    143     -15.6886      2.00000
    144     -15.5972      2.00000
    145     -15.5607      2.00000
    146     -15.5354      2.00000
    147     -15.4952      2.00000
    148     -15.4397      2.00000
    149     -15.4072      2.00000
    150     -15.3927      2.00000
    151     -15.3822      2.00000
    152     -15.3750      2.00000
    153     -15.3481      2.00000
    154     -15.3285      2.00000
    155     -15.3161      2.00000
    156     -15.2861      2.00000
    157     -15.2675      2.00000
    158     -15.2387      2.00000
    159     -15.2211      2.00000
    160     -15.2136      2.00000
    161     -15.1984      2.00000
    162     -15.1951      2.00000
    163     -15.1836      2.00000
    164     -15.1780      2.00000
    165     -15.1736      2.00000
    166     -15.1618      2.00000
    167     -15.1568      2.00000
    168     -15.1356      2.00000
    169     -15.1091      2.00000
    170     -15.0956      2.00000
    171     -15.0761      2.00000
    172     -15.0681      2.00000
    173     -15.0475      2.00000
    174     -15.0399      2.00000
    175     -15.0266      2.00000
    176     -15.0039      2.00000
    177     -14.9979      2.00000
    178     -14.9893      2.00000
    179     -14.9750      2.00000
    180     -14.9588      2.00000
    181     -14.9334      2.00000
    182     -14.9226      2.00000
    183     -14.9109      2.00000
    184     -14.8918      2.00000
    185     -14.8876      2.00000
    186     -14.8657      2.00000
    187     -14.8549      2.00000
    188     -14.8399      2.00000
    189     -14.8295      2.00000
    190     -14.8206      2.00000
    191     -14.7896      2.00000
    192     -14.7640      2.00000
    193     -14.7570      2.00000
    194     -14.7371      2.00000
    195     -14.7238      2.00000
    196     -14.5571      2.00000
    197     -14.5288      2.00000
    198     -14.4519      2.00000
    199      -6.5188      2.00000
    200      -5.4215      2.00000
    201      -5.3074      2.00000
    202      -5.2878      2.00000
    203      -5.0865      2.00000
    204      -5.0727      2.00000
    205      -4.9868      2.00000
    206      -4.9629      2.00000
    207      -4.9575      2.00000
    208      -4.9365      2.00000
    209      -4.8805      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7033      2.00000
    214      -4.6741      2.00000
    215      -4.6632      2.00000
    216      -4.6015      2.00000
    217      -4.5341      2.00000
    218      -3.6601      2.00000
    219      -3.4804      2.00000
    220      -3.3999      2.00000
    221      -3.2734      2.00000
    222      -3.2475      2.00000
    223      -3.1938      2.00000
    224      -3.1383      2.00000
    225      -3.0887      2.00000
    226      -3.0656      2.00000
    227      -3.0475      2.00000
    228      -3.0059      2.00000
    229      -2.9839      2.00000
    230      -2.9719      2.00000
    231      -2.9646      2.00000
    232      -2.9562      2.00000
    233      -2.9185      2.00000
    234      -2.9088      2.00000
    235      -2.8598      2.00000
    236      -2.8246      2.00000
    237      -2.7984      2.00000
    238      -2.7898      2.00000
    239      -2.7653      2.00000
    240      -2.7353      2.00000
    241      -2.7272      2.00000
    242      -2.7201      2.00000
    243      -2.7097      2.00000
    244      -2.6982      2.00000
    245      -2.6896      2.00000
    246      -2.6842      2.00000
    247      -2.6489      2.00000
    248      -2.6213      2.00000
    249      -2.6158      2.00000
    250      -2.5870      2.00000
    251      -2.5720      2.00000
    252      -2.5674      2.00000
    253      -2.5524      2.00000
    254      -2.5361      2.00000
    255      -2.5102      2.00000
    256      -2.4918      2.00000
    257      -2.4751      2.00000
    258      -2.4440      2.00000
    259      -2.4178      2.00000
    260      -2.3886      2.00000
    261      -2.3835      2.00000
    262      -2.3712      2.00000
    263      -2.3424      2.00000
    264      -2.3273      2.00000
    265      -2.3067      2.00000
    266      -2.2802      2.00000
    267      -2.2505      2.00000
    268      -2.2170      2.00000
    269      -2.1965      2.00000
    270      -2.1845      2.00000
    271      -2.1751      2.00000
    272      -2.1431      2.00000
    273      -2.1218      2.00000
    274      -2.0828      2.00000
    275      -2.0192      2.00000
    276      -1.9435      2.00000
    277      -1.6217      2.00000
    278      -1.4469      2.00000
    279      -1.2250      2.00000
    280      -1.1646      2.00000
    281      -1.0980      2.00000
    282      -1.0664      2.00000
    283      -0.9986      2.00000
    284      -0.9876      2.00000
    285      -0.9594      2.00000
    286      -0.8738      2.00000
    287      -0.8527      2.00000
    288      -0.8428      2.00000
    289      -0.8022      2.00000
    290      -0.7894      2.00000
    291      -0.7683      2.00000
    292      -0.7448      2.00000
    293      -0.7390      2.00000
    294      -0.7246      2.00000
    295      -0.6893      2.00000
    296      -0.6739      2.00000
    297      -0.6584      2.00000
    298      -0.6417      2.00000
    299      -0.6322      2.00000
    300      -0.6209      2.00000
    301      -0.5996      2.00000
    302      -0.5605      2.00000
    303      -0.5481      2.00000
    304      -0.5440      2.00000
    305      -0.5380      2.00000
    306      -0.4923      2.00000
    307      -0.4772      2.00000
    308      -0.4506      2.00000
    309      -0.4484      2.00000
    310      -0.4216      2.00000
    311      -0.3906      2.00000
    312      -0.3847      2.00000
    313      -0.3798      2.00000
    314      -0.3629      2.00000
    315      -0.3396      2.00000
    316      -0.3228      2.00000
    317      -0.3071      2.00000
    318      -0.3012      2.00000
    319      -0.2845      2.00000
    320      -0.2788      2.00000
    321      -0.2684      2.00000
    322      -0.2411      2.00000
    323      -0.2360      2.00000
    324      -0.2257      2.00000
    325      -0.2138      2.00000
    326      -0.2039      2.00000
    327      -0.1808      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1187      2.00000
    332      -0.1145      2.00000
    333      -0.0834      2.00000
    334      -0.0680      2.00000
    335      -0.0422      2.00000
    336      -0.0157      2.00000
    337      -0.0065      2.00000
    338       0.0136      2.00000
    339       0.0203      2.00000
    340       0.0507      2.00000
    341       0.0644      2.00000
    342       0.0734      2.00000
    343       0.0782      2.00000
    344       0.1369      2.00000
    345       0.1543      2.00000
    346       0.1618      2.00000
    347       0.2031      2.00000
    348       0.2069      2.00000
    349       0.2292      2.00000
    350       0.2438      2.00000
    351       0.2542      2.00000
    352       0.2786      2.00000
    353       0.3044      2.00000
    354       0.3354      2.00000
    355       0.3419      2.00000
    356       0.3843      2.00000
    357       0.4044      2.00000
    358       0.4306      2.00000
    359       0.4499      2.00000
    360       0.4800      2.00000
    361       0.4918      2.00000
    362       0.5194      2.00000
    363       0.5513      2.00000
    364       0.5604      2.00000
    365       0.6530      2.00000
    366       0.6807      2.00000
    367       0.6984      2.00000
    368       0.7100      2.00000
    369       0.7254      2.00000
    370       0.7505      2.00000
    371       0.8297      2.00000
    372       0.8620      2.00000
    373       0.9079      2.00000
    374       0.9526      2.00000
    375       0.9532      2.00000
    376       0.9995      2.00000
    377       1.0072      2.00000
    378       1.0413      2.00000
    379       1.0580      2.00000
    380       1.0896      2.00000
    381       1.1029      2.00000
    382       1.1295      2.00000
    383       1.1408      2.00000
    384       1.1503      2.00000
    385       1.1791      2.00000
    386       1.2159      2.00000
    387       1.2181      2.00000
    388       1.2436      2.00000
    389       1.2472      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3039      2.00000
    394       1.3263      2.00000
    395       1.3345      2.00000
    396       1.3469      2.00000
    397       1.3732      2.00000
    398       1.3781      2.00000
    399       1.3864      2.00000
    400       1.4138      2.00000
    401       1.4177      2.00000
    402       1.4332      2.00000
    403       1.4449      2.00000
    404       1.4539      2.00000
    405       1.4693      2.00000
    406       1.4846      2.00000
    407       1.4956      2.00000
    408       1.5083      2.00000
    409       1.5205      2.00000
    410       1.5353      2.00000
    411       1.5557      2.00000
    412       1.5800      2.00000
    413       1.5921      2.00000
    414       1.6072      2.00000
    415       1.6221      2.00000
    416       1.6266      2.00000
    417       1.6474      2.00000
    418       1.6633      2.00000
    419       1.6871      2.00000
    420       1.7047      2.00000
    421       1.7212      2.00000
    422       1.7475      2.00000
    423       1.7627      2.00000
    424       1.7880      2.00000
    425       1.8038      2.00000
    426       1.8229      2.00000
    427       1.8326      2.00000
    428       1.8766      2.00000
    429       1.9336      2.00000
    430       1.9690      2.00000
    431       1.9895      2.00000
    432       2.0455      2.00000
    433       7.2577      0.00000
    434       7.8713      0.00000
    435       8.0161      0.00000
    436       8.0910      0.00000
    437       8.1070      0.00000
    438       8.1469      0.00000
    439       8.2916      0.00000
    440       8.3770      0.00000
    441       8.3887      0.00000
    442       8.4400      0.00000
    443       8.4639      0.00000
    444       8.5064      0.00000
    445       8.5350      0.00000
    446       8.5790      0.00000
    447       8.6318      0.00000
    448       8.6448      0.00000
    449       8.6809      0.00000
    450       8.7108      0.00000
    451       8.7420      0.00000
    452       8.7476      0.00000
    453       8.7570      0.00000
    454       8.7769      0.00000
    455       8.8204      0.00000
    456       8.8399      0.00000
    457       8.8703      0.00000
    458       8.8887      0.00000
    459       8.9169      0.00000
    460       8.9199      0.00000
    461       8.9393      0.00000
    462       8.9482      0.00000
    463       8.9897      0.00000
    464       9.0097      0.00000
    465       9.0359      0.00000
    466       9.0366      0.00000
    467       9.0603      0.00000
    468       9.0841      0.00000
    469       9.1069      0.00000
    470       9.1270      0.00000
    471       9.1399      0.00000
    472       9.1455      0.00000
    473       9.1641      0.00000
    474       9.1836      0.00000
    475       9.1963      0.00000
    476       9.2178      0.00000
    477       9.2298      0.00000
    478       9.2518      0.00000
    479       9.2738      0.00000
    480       9.2882      0.00000
    481       9.2982      0.00000
    482       9.3046      0.00000
    483       9.3266      0.00000
    484       9.3423      0.00000
    485       9.3577      0.00000
    486       9.3660      0.00000
    487       9.3818      0.00000
    488       9.3847      0.00000
    489       9.4035      0.00000
    490       9.4213      0.00000
    491       9.4379      0.00000
    492       9.4448      0.00000
    493       9.4666      0.00000
    494       9.4963      0.00000
    495       9.5047      0.00000
    496       9.5218      0.00000
    497       9.5276      0.00000
    498       9.5541      0.00000
    499       9.5554      0.00000
    500       9.5616      0.00000
    501       9.5757      0.00000
    502       9.5898      0.00000
    503       9.5968      0.00000
    504       9.6149      0.00000
    505       9.6262      0.00000
    506       9.6332      0.00000
    507       9.6391      0.00000
    508       9.6510      0.00000
    509       9.6701      0.00000
    510       9.6929      0.00000
    511       9.6934      0.00000
    512       9.7174      0.00000
    513       9.7241      0.00000
    514       9.7419      0.00000
    515       9.7580      0.00000
    516       9.7748      0.00000
    517       9.8150      0.00000
    518       9.8254      0.00000
    519       9.8437      0.00000
    520       9.8585      0.00000
    521       9.8615      0.00000
    522       9.8853      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4154      2.00000
      2     -36.2909      2.00000
      3     -36.2152      2.00000
      4     -36.1582      2.00000
      5     -36.1509      2.00000
      6     -36.1457      2.00000
      7     -36.0988      2.00000
      8     -35.9535      2.00000
      9     -35.8955      2.00000
     10     -35.8848      2.00000
     11     -35.8581      2.00000
     12     -35.8224      2.00000
     13     -35.7714      2.00000
     14     -35.7579      2.00000
     15     -35.7469      2.00000
     16     -35.7340      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6922      2.00000
     20     -35.6842      2.00000
     21     -35.6547      2.00000
     22     -35.5381      2.00000
     23     -35.5373      2.00000
     24     -35.5281      2.00000
     25     -35.5154      2.00000
     26     -35.5006      2.00000
     27     -35.4965      2.00000
     28     -35.4337      2.00000
     29     -35.4307      2.00000
     30     -35.4215      2.00000
     31     -18.8005      2.00000
     32     -18.6550      2.00000
     33     -18.6148      2.00000
     34     -18.3785      2.00000
     35     -18.3652      2.00000
     36     -18.3328      2.00000
     37     -18.2943      2.00000
     38     -18.2687      2.00000
     39     -18.2384      2.00000
     40     -18.2052      2.00000
     41     -18.1122      2.00000
     42     -18.1009      2.00000
     43     -18.0408      2.00000
     44     -18.0371      2.00000
     45     -18.0171      2.00000
     46     -17.9957      2.00000
     47     -17.9772      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6703      2.00000
     51     -17.5788      2.00000
     52     -17.5523      2.00000
     53     -17.5283      2.00000
     54     -17.5214      2.00000
     55     -17.4827      2.00000
     56     -17.4118      2.00000
     57     -17.3939      2.00000
     58     -17.3737      2.00000
     59     -17.3493      2.00000
     60     -17.3320      2.00000
     61     -17.3151      2.00000
     62     -17.3137      2.00000
     63     -17.2873      2.00000
     64     -17.2382      2.00000
     65     -17.2140      2.00000
     66     -17.2123      2.00000
     67     -17.2054      2.00000
     68     -17.1910      2.00000
     69     -17.1742      2.00000
     70     -17.1740      2.00000
     71     -17.1605      2.00000
     72     -17.1373      2.00000
     73     -17.1258      2.00000
     74     -17.1112      2.00000
     75     -17.0857      2.00000
     76     -17.0730      2.00000
     77     -17.0642      2.00000
     78     -17.0416      2.00000
     79     -17.0360      2.00000
     80     -17.0217      2.00000
     81     -17.0145      2.00000
     82     -17.0096      2.00000
     83     -16.9982      2.00000
     84     -16.9826      2.00000
     85     -16.9715      2.00000
     86     -16.9652      2.00000
     87     -16.9542      2.00000
     88     -16.9539      2.00000
     89     -16.9463      2.00000
     90     -16.9286      2.00000
     91     -16.9241      2.00000
     92     -16.9158      2.00000
     93     -16.9036      2.00000
     94     -16.8944      2.00000
     95     -16.8846      2.00000
     96     -16.8652      2.00000
     97     -16.8606      2.00000
     98     -16.8482      2.00000
     99     -16.8349      2.00000
    100     -16.8288      2.00000
    101     -16.8217      2.00000
    102     -16.8039      2.00000
    103     -16.7929      2.00000
    104     -16.7865      2.00000
    105     -16.7796      2.00000
    106     -16.7748      2.00000
    107     -16.7688      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7339      2.00000
    111     -16.7275      2.00000
    112     -16.7172      2.00000
    113     -16.7077      2.00000
    114     -16.6980      2.00000
    115     -16.6975      2.00000
    116     -16.6783      2.00000
    117     -16.6756      2.00000
    118     -16.6693      2.00000
    119     -16.6492      2.00000
    120     -16.6395      2.00000
    121     -16.6229      2.00000
    122     -16.6149      2.00000
    123     -16.5956      2.00000
    124     -16.5909      2.00000
    125     -16.5834      2.00000
    126     -16.5695      2.00000
    127     -16.5645      2.00000
    128     -16.5496      2.00000
    129     -16.5438      2.00000
    130     -16.5394      2.00000
    131     -16.5310      2.00000
    132     -16.4824      2.00000
    133     -16.4667      2.00000
    134     -16.4306      2.00000
    135     -16.4280      2.00000
    136     -16.3995      2.00000
    137     -16.3984      2.00000
    138     -16.3628      2.00000
    139     -16.3338      2.00000
    140     -15.8872      2.00000
    141     -15.7434      2.00000
    142     -15.7241      2.00000
    143     -15.6805      2.00000
    144     -15.5909      2.00000
    145     -15.5609      2.00000
    146     -15.5492      2.00000
    147     -15.4745      2.00000
    148     -15.4565      2.00000
    149     -15.4107      2.00000
    150     -15.4089      2.00000
    151     -15.3679      2.00000
    152     -15.3596      2.00000
    153     -15.3435      2.00000
    154     -15.3338      2.00000
    155     -15.3214      2.00000
    156     -15.2903      2.00000
    157     -15.2735      2.00000
    158     -15.2405      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2012      2.00000
    162     -15.1954      2.00000
    163     -15.1891      2.00000
    164     -15.1749      2.00000
    165     -15.1709      2.00000
    166     -15.1652      2.00000
    167     -15.1612      2.00000
    168     -15.1318      2.00000
    169     -15.1106      2.00000
    170     -15.0925      2.00000
    171     -15.0824      2.00000
    172     -15.0685      2.00000
    173     -15.0472      2.00000
    174     -15.0421      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9966      2.00000
    178     -14.9827      2.00000
    179     -14.9769      2.00000
    180     -14.9577      2.00000
    181     -14.9341      2.00000
    182     -14.9212      2.00000
    183     -14.9132      2.00000
    184     -14.8896      2.00000
    185     -14.8863      2.00000
    186     -14.8640      2.00000
    187     -14.8564      2.00000
    188     -14.8460      2.00000
    189     -14.8259      2.00000
    190     -14.8200      2.00000
    191     -14.7903      2.00000
    192     -14.7665      2.00000
    193     -14.7551      2.00000
    194     -14.7381      2.00000
    195     -14.7243      2.00000
    196     -14.5564      2.00000
    197     -14.5283      2.00000
    198     -14.4524      2.00000
    199      -6.5136      2.00000
    200      -5.4322      2.00000
    201      -5.3358      2.00000
    202      -5.2429      2.00000
    203      -5.0817      2.00000
    204      -5.0781      2.00000
    205      -4.9861      2.00000
    206      -4.9723      2.00000
    207      -4.9650      2.00000
    208      -4.9329      2.00000
    209      -4.8777      2.00000
    210      -4.7983      2.00000
    211      -4.7916      2.00000
    212      -4.7475      2.00000
    213      -4.7066      2.00000
    214      -4.6738      2.00000
    215      -4.6599      2.00000
    216      -4.5996      2.00000
    217      -4.5349      2.00000
    218      -3.6592      2.00000
    219      -3.4387      2.00000
    220      -3.3955      2.00000
    221      -3.2752      2.00000
    222      -3.2394      2.00000
    223      -3.1620      2.00000
    224      -3.1056      2.00000
    225      -3.1012      2.00000
    226      -3.0811      2.00000
    227      -3.0780      2.00000
    228      -3.0127      2.00000
    229      -2.9956      2.00000
    230      -2.9772      2.00000
    231      -2.9570      2.00000
    232      -2.9252      2.00000
    233      -2.9168      2.00000
    234      -2.9022      2.00000
    235      -2.8669      2.00000
    236      -2.8278      2.00000
    237      -2.8138      2.00000
    238      -2.7813      2.00000
    239      -2.7602      2.00000
    240      -2.7467      2.00000
    241      -2.7457      2.00000
    242      -2.7238      2.00000
    243      -2.7141      2.00000
    244      -2.7046      2.00000
    245      -2.6951      2.00000
    246      -2.6682      2.00000
    247      -2.6599      2.00000
    248      -2.6305      2.00000
    249      -2.6141      2.00000
    250      -2.5918      2.00000
    251      -2.5796      2.00000
    252      -2.5628      2.00000
    253      -2.5563      2.00000
    254      -2.5504      2.00000
    255      -2.5109      2.00000
    256      -2.4887      2.00000
    257      -2.4766      2.00000
    258      -2.4405      2.00000
    259      -2.4152      2.00000
    260      -2.3979      2.00000
    261      -2.3849      2.00000
    262      -2.3739      2.00000
    263      -2.3395      2.00000
    264      -2.3352      2.00000
    265      -2.2970      2.00000
    266      -2.2818      2.00000
    267      -2.2520      2.00000
    268      -2.2207      2.00000
    269      -2.2017      2.00000
    270      -2.1839      2.00000
    271      -2.1809      2.00000
    272      -2.1464      2.00000
    273      -2.1187      2.00000
    274      -2.0786      2.00000
    275      -2.0168      2.00000
    276      -1.9424      2.00000
    277      -1.6227      2.00000
    278      -1.5162      2.00000
    279      -1.2282      2.00000
    280      -1.1334      2.00000
    281      -1.0909      2.00000
    282      -1.0407      2.00000
    283      -0.9774      2.00000
    284      -0.9672      2.00000
    285      -0.9537      2.00000
    286      -0.9092      2.00000
    287      -0.8694      2.00000
    288      -0.8224      2.00000
    289      -0.8038      2.00000
    290      -0.7876      2.00000
    291      -0.7669      2.00000
    292      -0.7612      2.00000
    293      -0.7221      2.00000
    294      -0.7146      2.00000
    295      -0.6940      2.00000
    296      -0.6825      2.00000
    297      -0.6751      2.00000
    298      -0.6495      2.00000
    299      -0.6287      2.00000
    300      -0.6235      2.00000
    301      -0.6092      2.00000
    302      -0.5570      2.00000
    303      -0.5496      2.00000
    304      -0.5354      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4696      2.00000
    308      -0.4582      2.00000
    309      -0.4467      2.00000
    310      -0.4242      2.00000
    311      -0.3814      2.00000
    312      -0.3802      2.00000
    313      -0.3757      2.00000
    314      -0.3587      2.00000
    315      -0.3482      2.00000
    316      -0.3211      2.00000
    317      -0.3104      2.00000
    318      -0.2965      2.00000
    319      -0.2883      2.00000
    320      -0.2766      2.00000
    321      -0.2651      2.00000
    322      -0.2501      2.00000
    323      -0.2391      2.00000
    324      -0.2251      2.00000
    325      -0.2148      2.00000
    326      -0.2081      2.00000
    327      -0.1791      2.00000
    328      -0.1659      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1234      2.00000
    332      -0.1121      2.00000
    333      -0.0873      2.00000
    334      -0.0633      2.00000
    335      -0.0603      2.00000
    336      -0.0125      2.00000
    337       0.0056      2.00000
    338       0.0105      2.00000
    339       0.0270      2.00000
    340       0.0481      2.00000
    341       0.0752      2.00000
    342       0.0815      2.00000
    343       0.0867      2.00000
    344       0.1197      2.00000
    345       0.1591      2.00000
    346       0.1677      2.00000
    347       0.1995      2.00000
    348       0.2135      2.00000
    349       0.2213      2.00000
    350       0.2415      2.00000
    351       0.2529      2.00000
    352       0.2792      2.00000
    353       0.3015      2.00000
    354       0.3359      2.00000
    355       0.3475      2.00000
    356       0.3845      2.00000
    357       0.4060      2.00000
    358       0.4237      2.00000
    359       0.4553      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5273      2.00000
    363       0.5512      2.00000
    364       0.5567      2.00000
    365       0.6502      2.00000
    366       0.6538      2.00000
    367       0.6803      2.00000
    368       0.7064      2.00000
    369       0.7232      2.00000
    370       0.8073      2.00000
    371       0.8239      2.00000
    372       0.8690      2.00000
    373       0.9092      2.00000
    374       0.9189      2.00000
    375       0.9549      2.00000
    376       0.9968      2.00000
    377       1.0235      2.00000
    378       1.0469      2.00000
    379       1.0533      2.00000
    380       1.0758      2.00000
    381       1.0880      2.00000
    382       1.1051      2.00000
    383       1.1460      2.00000
    384       1.1719      2.00000
    385       1.1956      2.00000
    386       1.2082      2.00000
    387       1.2243      2.00000
    388       1.2412      2.00000
    389       1.2483      2.00000
    390       1.2566      2.00000
    391       1.2728      2.00000
    392       1.2819      2.00000
    393       1.2930      2.00000
    394       1.3263      2.00000
    395       1.3396      2.00000
    396       1.3484      2.00000
    397       1.3743      2.00000
    398       1.3925      2.00000
    399       1.3963      2.00000
    400       1.4053      2.00000
    401       1.4170      2.00000
    402       1.4304      2.00000
    403       1.4332      2.00000
    404       1.4644      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5093      2.00000
    408       1.5142      2.00000
    409       1.5218      2.00000
    410       1.5337      2.00000
    411       1.5566      2.00000
    412       1.5753      2.00000
    413       1.5985      2.00000
    414       1.6092      2.00000
    415       1.6165      2.00000
    416       1.6248      2.00000
    417       1.6462      2.00000
    418       1.6665      2.00000
    419       1.6922      2.00000
    420       1.6999      2.00000
    421       1.7147      2.00000
    422       1.7382      2.00000
    423       1.7667      2.00000
    424       1.7811      2.00000
    425       1.8053      2.00000
    426       1.8224      2.00000
    427       1.8393      2.00000
    428       1.8715      2.00000
    429       1.9339      2.00000
    430       1.9687      2.00000
    431       1.9917      2.00000
    432       2.0459      2.00000
    433       7.2137      0.00000
    434       7.9357      0.00000
    435       7.9919      0.00000
    436       8.0574      0.00000
    437       8.1219      0.00000
    438       8.1386      0.00000
    439       8.2751      0.00000
    440       8.3355      0.00000
    441       8.4052      0.00000
    442       8.4702      0.00000
    443       8.4865      0.00000
    444       8.5116      0.00000
    445       8.5634      0.00000
    446       8.5990      0.00000
    447       8.6102      0.00000
    448       8.6376      0.00000
    449       8.6658      0.00000
    450       8.6958      0.00000
    451       8.7150      0.00000
    452       8.7393      0.00000
    453       8.7710      0.00000
    454       8.7969      0.00000
    455       8.8262      0.00000
    456       8.8433      0.00000
    457       8.8541      0.00000
    458       8.8780      0.00000
    459       8.8994      0.00000
    460       8.9422      0.00000
    461       8.9581      0.00000
    462       8.9733      0.00000
    463       8.9955      0.00000
    464       9.0161      0.00000
    465       9.0303      0.00000
    466       9.0456      0.00000
    467       9.0549      0.00000
    468       9.0981      0.00000
    469       9.1147      0.00000
    470       9.1415      0.00000
    471       9.1525      0.00000
    472       9.1643      0.00000
    473       9.1867      0.00000
    474       9.1995      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2365      0.00000
    478       9.2415      0.00000
    479       9.2567      0.00000
    480       9.2647      0.00000
    481       9.2954      0.00000
    482       9.3107      0.00000
    483       9.3357      0.00000
    484       9.3444      0.00000
    485       9.3572      0.00000
    486       9.3677      0.00000
    487       9.3750      0.00000
    488       9.3870      0.00000
    489       9.4038      0.00000
    490       9.4088      0.00000
    491       9.4334      0.00000
    492       9.4366      0.00000
    493       9.4649      0.00000
    494       9.4773      0.00000
    495       9.4914      0.00000
    496       9.5216      0.00000
    497       9.5382      0.00000
    498       9.5509      0.00000
    499       9.5676      0.00000
    500       9.5746      0.00000
    501       9.5861      0.00000
    502       9.5978      0.00000
    503       9.6030      0.00000
    504       9.6147      0.00000
    505       9.6263      0.00000
    506       9.6483      0.00000
    507       9.6582      0.00000
    508       9.6627      0.00000
    509       9.6853      0.00000
    510       9.7004      0.00000
    511       9.7068      0.00000
    512       9.7168      0.00000
    513       9.7223      0.00000
    514       9.7401      0.00000
    515       9.7637      0.00000
    516       9.7801      0.00000
    517       9.7963      0.00000
    518       9.8077      0.00000
    519       9.8255      0.00000
    520       9.8526      0.00000
    521       9.8620      0.00000
    522       9.8744      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16951.85351-16754.55034-15823.29686     4.40807     2.19800   -50.94029
  Hartree  5566.05977  5664.95190  6098.74887     3.92042     3.61097   -25.78453
  E(xc)   -4054.10066 -4053.41114 -4049.04506     0.14089    -0.23874    -0.09959
  Local   -1894.99677 -2175.59708 -3465.82279    -4.80689   -10.87415    71.87031
  n-local -2183.74580 -2182.89894 -2200.12458     0.11697     1.08127    -0.88197
  augment  1164.26917  1163.48620  1164.39517    -0.26643     0.14875     0.46599
  Kinetic 15142.01854 15124.40977 15062.35285    -5.82864     2.72701     5.24053
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44578   -49.70613   -48.88890    -2.31561    -1.34688    -0.12955
  in kB     -47.37382   -48.60628   -47.80714    -2.26438    -1.31707    -0.12668
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.375E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   0.168E-03 0.130E-03 0.130E-03
   0.976E+02 0.574E+01 0.983E+02   -.117E+03 0.265E+01 -.125E+03   0.198E+02 -.839E+01 0.267E+02   -.831E-04 0.186E-03 -.189E-03
   0.107E+03 0.754E+01 0.915E+02   -.125E+03 0.273E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.337E-03 -.872E-04 -.307E-05
   -.890E+02 0.395E+01 -.988E+02   0.105E+03 -.152E+02 0.125E+03   -.165E+02 0.113E+02 -.262E+02   0.116E-03 0.421E-03 -.347E-03
   -.113E+03 0.349E+01 -.105E+03   0.133E+03 -.123E+02 0.133E+03   -.194E+02 0.882E+01 -.272E+02   0.141E-03 -.212E-03 0.954E-03
   -.904E+02 -.740E+00 -.995E+02   0.108E+03 -.988E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.418E-04 0.112E-03 -.342E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.950E+00 0.199E+02 0.265E+02   -.391E-04 0.288E-04 0.166E-03
   -.544E+02 0.757E+02 0.998E+02   0.575E+02 -.962E+02 -.127E+03   -.312E+01 0.205E+02 0.273E+02   -.137E-03 -.178E-03 -.676E-04
   -.654E+02 0.896E+02 0.846E+02   0.661E+02 -.110E+03 -.110E+03   -.741E+00 0.201E+02 0.250E+02   0.180E-03 -.852E-04 0.275E-04
   0.402E+02 -.743E+02 -.101E+03   -.391E+02 0.939E+02 0.128E+03   -.102E+01 -.196E+02 -.267E+02   -.262E-03 -.339E-04 -.317E-03
   0.677E+02 -.895E+02 -.103E+03   -.711E+02 0.110E+03 0.130E+03   0.345E+01 -.207E+02 -.275E+02   0.153E-03 0.288E-03 0.935E-03
   0.451E+02 -.744E+02 -.101E+03   -.448E+02 0.940E+02 0.128E+03   -.334E+00 -.197E+02 -.275E+02   0.914E-04 -.899E-04 -.492E-03
   -.417E+02 -.821E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.970E+01 0.270E+02   0.302E-04 0.148E-03 0.275E-03
   -.364E+02 -.837E+02 0.995E+02   0.531E+02 0.931E+02 -.127E+03   -.167E+02 -.944E+01 0.279E+02   0.200E-03 -.488E-03 -.340E-03
   -.437E+02 -.921E+02 0.105E+03   0.602E+02 0.100E+03 -.132E+03   -.166E+02 -.796E+01 0.267E+02   0.767E-04 0.422E-03 0.206E-03
   0.416E+02 0.699E+02 -.103E+03   -.587E+02 -.775E+02 0.130E+03   0.171E+02 0.757E+01 -.270E+02   0.347E-03 -.248E-03 -.322E-03
   0.560E+02 0.715E+02 -.977E+02   -.739E+02 -.777E+02 0.127E+03   0.179E+02 0.618E+01 -.291E+02   -.534E-03 -.780E-03 0.538E-03
   0.412E+02 0.757E+02 -.101E+03   -.584E+02 -.840E+02 0.129E+03   0.172E+02 0.836E+01 -.279E+02   0.603E-04 -.125E-03 -.496E-03
   -.912E+02 -.560E+01 0.101E+03   0.108E+03 -.367E+01 -.128E+03   -.172E+02 0.926E+01 0.274E+02   0.159E-03 0.464E-03 -.138E-03
   -.994E+02 -.133E+01 0.994E+02   0.116E+03 -.820E+01 -.128E+03   -.161E+02 0.953E+01 0.288E+02   0.629E-04 -.362E-04 0.822E-03
   -.909E+02 -.164E+01 0.104E+03   0.108E+03 -.797E+01 -.131E+03   -.167E+02 0.961E+01 0.266E+02   0.588E-04 -.435E-04 -.670E-03
   0.855E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   0.188E-03 0.316E-03 0.161E-03
   0.910E+02 0.213E+01 -.920E+02   -.106E+03 0.848E+01 0.119E+03   0.150E+02 -.106E+02 -.271E+02   0.142E-04 0.460E-04 0.548E-03
   0.842E+02 0.680E+01 -.101E+03   -.100E+03 0.302E+01 0.129E+03   0.160E+02 -.982E+01 -.283E+02   -.229E-03 -.152E-03 -.645E-03
   0.513E+02 -.781E+02 0.100E+03   -.514E+02 0.980E+02 -.127E+03   0.979E-01 -.199E+02 0.272E+02   -.241E-03 -.643E-04 -.119E-03
   0.575E+02 -.833E+02 0.996E+02   -.576E+02 0.103E+03 -.128E+03   0.174E-01 -.196E+02 0.283E+02   -.428E-04 0.208E-03 0.838E-03
   0.498E+02 -.791E+02 0.103E+03   -.496E+02 0.987E+02 -.130E+03   -.244E+00 -.196E+02 0.265E+02   0.547E-04 0.314E-04 -.704E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.148E+01 0.194E+02 -.272E+02   -.243E-03 -.295E-04 0.214E-03
   -.523E+02 0.813E+02 -.840E+02   0.495E+02 -.101E+03 0.109E+03   0.282E+01 0.197E+02 -.253E+02   -.200E-03 0.316E-04 0.513E-03
   -.504E+02 0.777E+02 -.989E+02   0.496E+02 -.977E+02 0.127E+03   0.803E+00 0.200E+02 -.280E+02   0.242E-03 -.186E-04 -.651E-03
   0.434E+02 0.842E+02 0.998E+02   -.604E+02 -.961E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.231E-03 -.279E-03 -.310E-04
   0.530E+02 0.637E+02 0.110E+03   -.683E+02 -.732E+02 -.136E+03   0.153E+02 0.953E+01 0.260E+02   0.204E-03 0.526E-04 0.101E-02
   0.473E+02 0.819E+02 0.982E+02   -.647E+02 -.925E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   -.128E-04 0.415E-03 -.946E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.948E+01 -.268E+02   0.184E-03 -.250E-03 0.999E-04
   -.499E+02 -.807E+02 -.103E+03   0.680E+02 0.897E+02 0.129E+03   -.181E+02 -.896E+01 -.256E+02   0.462E-04 -.198E-03 0.409E-03
   -.422E+02 -.853E+02 -.980E+02   0.597E+02 0.972E+02 0.125E+03   -.175E+02 -.119E+02 -.273E+02   -.164E-04 -.170E-03 -.336E-03
   -.640E+02 -.238E+02 -.219E+01   0.898E+02 0.430E+02 0.264E+01   -.258E+02 -.192E+02 -.451E+00   -.305E-03 -.257E-03 0.501E-04
   -.731E+02 -.268E+02 -.127E+02   0.991E+02 0.457E+02 0.143E+02   -.260E+02 -.189E+02 -.156E+01   -.371E-03 -.255E-03 0.302E-03
   -.621E+02 -.251E+02 -.119E+01   0.881E+02 0.443E+02 0.187E+01   -.260E+02 -.192E+02 -.679E+00   0.352E-03 0.340E-03 -.468E-03
   0.618E+02 0.240E+02 0.235E+01   -.876E+02 -.430E+02 -.293E+01   0.258E+02 0.190E+02 0.582E+00   -.467E-03 -.483E-03 -.317E-03
   0.743E+02 0.186E+02 0.305E+00   -.978E+02 -.406E+02 -.753E+00   0.235E+02 0.219E+02 0.446E+00   -.222E-03 0.141E-03 0.887E-03
   0.654E+02 0.228E+02 0.442E+01   -.912E+02 -.418E+02 -.462E+01   0.257E+02 0.190E+02 0.197E+00   0.224E-03 0.292E-03 -.455E-03
   0.524E+02 -.418E+02 -.181E+01   -.819E+02 0.545E+02 0.199E+01   0.295E+02 -.127E+02 -.187E+00   0.451E-03 0.704E-04 0.727E-04
   0.536E+02 -.371E+02 -.531E+01   -.830E+02 0.506E+02 0.513E+01   0.295E+02 -.135E+02 0.174E+00   0.470E-03 -.240E-04 0.195E-03
   0.506E+02 -.524E+02 0.485E+00   -.799E+02 0.652E+02 0.159E+00   0.293E+02 -.129E+02 -.644E+00   -.518E-03 0.359E-04 -.285E-03
   -.525E+02 0.454E+02 0.133E+01   0.819E+02 -.581E+02 -.158E+01   -.293E+02 0.127E+02 0.248E+00   0.615E-03 -.896E-04 -.222E-03
   -.582E+02 0.243E+02 0.696E+01   0.889E+02 -.360E+02 -.761E+01   -.306E+02 0.117E+02 0.647E+00   -.158E-03 -.258E-03 0.928E-03
   -.525E+02 0.418E+02 0.355E+01   0.819E+02 -.546E+02 -.357E+01   -.294E+02 0.128E+02 0.217E-01   -.289E-03 0.174E-03 -.610E-03
   0.114E+02 0.667E+02 0.444E+01   -.771E+01 -.985E+02 -.485E+01   -.372E+01 0.319E+02 0.404E+00   -.121E-04 0.382E-03 0.872E-04
   0.124E+02 0.707E+02 0.431E+01   -.818E+01 -.102E+03 -.515E+01   -.423E+01 0.317E+02 0.846E+00   -.963E-04 0.421E-03 0.268E-03
   0.911E+01 0.709E+02 0.126E+02   -.545E+01 -.103E+03 -.134E+02   -.366E+01 0.321E+02 0.734E+00   0.192E-03 -.479E-03 -.186E-03
   -.971E+01 -.689E+02 -.671E+01   0.623E+01 0.101E+03 0.737E+01   0.348E+01 -.320E+02 -.662E+00   -.116E-03 0.648E-03 -.263E-03
   0.155E+02 -.552E+02 -.562E+01   -.230E+02 0.864E+02 0.587E+01   0.756E+01 -.312E+02 -.252E+00   -.200E-04 0.723E-04 0.782E-03
   -.114E+02 -.657E+02 -.400E+01   0.764E+01 0.975E+02 0.483E+01   0.372E+01 -.318E+02 -.827E+00   0.114E-03 -.311E-03 -.580E-03
   -.860E+02 0.133E+02 0.646E+01   0.114E+03 0.151E+01 -.762E+01   -.285E+02 -.148E+02 0.115E+01   -.135E-04 0.222E-03 0.473E-03
   -.845E+02 0.880E+01 0.166E+02   0.113E+03 0.651E+01 -.195E+02   -.282E+02 -.153E+02 0.293E+01   -.613E-04 0.365E-03 -.199E-03
   -.877E+02 0.177E+02 0.709E+01   0.116E+03 -.282E+01 -.793E+01   -.285E+02 -.149E+02 0.837E+00   0.109E-03 -.101E-03 -.146E-03
   0.865E+02 -.132E+02 -.429E+01   -.115E+03 -.149E+01 0.416E+01   0.286E+02 0.147E+02 0.131E+00   -.356E-04 0.576E-03 -.315E-03
   0.674E+02 0.103E+02 -.221E+02   -.937E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.249E+01   -.216E-03 -.189E-03 0.948E-03
   0.853E+02 -.122E+02 0.894E+00   -.114E+03 -.256E+01 -.771E+00   0.285E+02 0.148E+02 -.119E+00   0.897E-04 -.504E-04 -.805E-03
   0.316E+02 -.811E+02 0.510E+01   -.587E+02 0.983E+02 -.614E+01   0.270E+02 -.172E+02 0.103E+01   -.715E-04 -.682E-04 0.418E-03
   0.305E+02 -.800E+02 0.649E+01   -.577E+02 0.973E+02 -.879E+01   0.272E+02 -.173E+02 0.231E+01   -.181E-03 -.338E-03 -.133E-03
   0.325E+02 -.868E+02 0.453E+01   -.598E+02 0.104E+03 -.516E+01   0.273E+02 -.174E+02 0.621E+00   0.856E-04 0.222E-03 -.283E-03
   -.330E+02 0.818E+02 -.252E+01   0.601E+02 -.992E+02 0.213E+01   -.271E+02 0.174E+02 0.390E+00   -.363E-03 -.270E-03 -.353E-03
   -.563E+02 0.514E+02 -.165E+01   0.846E+02 -.648E+02 0.262E+01   -.283E+02 0.134E+02 -.969E+00   0.357E-04 -.105E-03 0.107E-02
   -.323E+02 0.800E+02 0.107E+01   0.593E+02 -.973E+02 -.103E+01   -.271E+02 0.172E+02 -.446E-01   -.116E-04 0.235E-03 -.696E-03
   0.547E+02 0.674E+02 -.336E+01   -.561E+02 -.995E+02 0.355E+01   0.140E+01 0.320E+02 -.191E+00   0.279E-03 0.629E-04 0.334E-03
   0.633E+02 0.686E+02 -.850E+01   -.655E+02 -.101E+03 0.856E+01   0.221E+01 0.321E+02 -.515E-01   0.133E-03 -.210E-03 0.426E-04
   0.522E+02 0.640E+02 -.124E+02   -.535E+02 -.959E+02 0.147E+02   0.123E+01 0.319E+02 -.232E+01   -.325E-03 -.131E-03 -.655E-03
   -.520E+02 -.672E+02 0.903E+01   0.533E+02 0.992E+02 -.111E+02   -.132E+01 -.320E+02 0.205E+01   0.430E-03 -.260E-03 -.326E-03
   -.406E+02 -.665E+02 0.266E+02   0.409E+02 0.986E+02 -.324E+02   -.315E+00 -.320E+02 0.578E+01   -.168E-03 0.537E-04 0.145E-02
   -.547E+02 -.687E+02 0.114E+02   0.561E+02 0.101E+03 -.129E+02   -.143E+01 -.321E+02 0.144E+01   -.762E-04 -.432E-05 -.505E-03
   -.284E-01 0.156E+00 0.309E+02   0.194E+00 0.344E+00 -.638E+02   -.167E+00 -.502E+00 0.329E+02   -.303E-04 0.489E-05 0.119E-03
   -.246E+01 -.988E+00 0.197E+02   0.400E+01 0.475E+01 -.527E+02   -.154E+01 -.376E+01 0.330E+02   -.170E-04 -.809E-04 -.135E-03
   0.231E+01 0.258E+01 0.515E+02   -.209E+01 -.178E+01 -.843E+02   -.221E+00 -.796E+00 0.328E+02   0.249E-05 0.160E-05 -.582E-03
   -.459E+00 0.214E+00 0.277E+02   0.821E+00 0.520E+00 -.606E+02   -.363E+00 -.733E+00 0.329E+02   0.189E-04 -.200E-04 -.156E-03
   0.394E+02 0.897E+02 0.179E+01   -.499E+02 -.118E+03 -.241E+02   0.104E+02 0.286E+02 0.223E+02   0.199E-03 0.124E-03 0.106E-02
   0.461E+00 -.921E-01 0.354E+02   -.325E+00 0.749E+00 -.683E+02   -.137E+00 -.659E+00 0.329E+02   0.225E-04 -.697E-05 -.444E-03
   0.107E+03 0.468E+02 0.424E+01   -.105E+03 -.476E+02 -.413E+01   -.191E+01 0.807E+00 -.108E+00   0.108E-03 -.280E-03 0.216E-03
   0.101E+03 0.347E+02 -.276E+02   -.986E+02 -.357E+02 0.262E+02   -.186E+01 0.996E+00 0.137E+01   0.413E-03 -.286E-03 -.211E-05
   0.115E+03 0.550E+02 0.201E+02   -.113E+03 -.557E+02 -.192E+02   -.185E+01 0.708E+00 -.888E+00   -.231E-03 0.550E-04 -.787E-03
   -.108E+03 -.482E+02 -.491E+01   0.106E+03 0.490E+02 0.447E+01   0.200E+01 -.754E+00 0.446E+00   0.402E-03 -.347E-03 -.394E-03
   -.122E+03 -.804E+02 -.947E+01   0.119E+03 0.792E+02 0.936E+01   0.315E+01 0.120E+01 0.108E+00   -.767E-04 0.646E-04 0.162E-02
   -.107E+03 -.454E+02 0.177E+02   0.105E+03 0.462E+02 -.171E+02   0.199E+01 -.800E+00 -.558E+00   -.711E-04 0.299E-04 -.115E-02
   -.962E+02 0.690E+02 0.473E+01   0.959E+02 -.670E+02 -.470E+01   0.337E+00 -.207E+01 -.293E-01   0.530E-04 0.199E-03 0.229E-03
   -.966E+02 0.672E+02 -.151E+02   0.964E+02 -.653E+02 0.142E+02   0.267E+00 -.186E+01 0.890E+00   0.200E-03 0.359E-03 0.555E-04
   -.977E+02 0.776E+02 0.269E+02   0.976E+02 -.756E+02 -.262E+02   0.136E+00 -.205E+01 -.729E+00   0.218E-03 -.241E-03 -.643E-03
   0.920E+02 -.700E+02 -.238E+01   -.917E+02 0.678E+02 0.217E+01   -.301E+00 0.212E+01 0.208E+00   0.163E-03 0.510E-03 -.339E-03
   0.108E+03 -.374E+02 -.386E+01   -.106E+03 0.356E+02 0.410E+01   -.221E+01 0.182E+01 -.238E+00   -.903E-04 -.211E-04 0.159E-02
   0.955E+02 -.696E+02 0.137E+02   -.952E+02 0.674E+02 -.132E+02   -.297E+00 0.213E+01 -.575E+00   -.615E-04 -.171E-03 -.107E-02
   -.117E+02 -.118E+03 0.612E+01   0.101E+02 0.116E+03 -.598E+01   0.163E+01 0.135E+01 -.136E+00   -.291E-03 -.148E-03 0.253E-03
   -.975E+01 -.118E+03 -.150E+02   0.831E+01 0.116E+03 0.144E+02   0.145E+01 0.144E+01 0.581E+00   -.319E-03 0.192E-03 0.151E-03
   -.675E+01 -.119E+03 0.353E+02   0.515E+01 0.118E+03 -.343E+02   0.160E+01 0.122E+01 -.105E+01   0.159E-03 0.274E-03 -.648E-03
   0.130E+02 0.113E+03 -.474E+01   -.113E+02 -.111E+03 0.435E+01   -.164E+01 -.129E+01 0.388E+00   -.564E-03 -.159E-03 -.607E-03
   -.569E+02 0.106E+03 -.775E+01   0.556E+02 -.103E+03 0.757E+01   0.128E+01 -.255E+01 0.178E+00   0.279E-04 0.162E-03 0.171E-02
   0.116E+02 0.117E+03 0.122E+02   -.995E+01 -.116E+03 -.117E+02   -.165E+01 -.129E+01 -.452E+00   0.132E-03 -.498E-04 -.951E-03
   0.665E+01 0.546E+01 -.711E+02   -.646E+01 -.535E+01 0.706E+02   -.194E+00 -.106E+00 0.537E+00   -.378E-04 0.498E-04 -.487E-03
   -.512E+01 -.179E+02 -.294E+02   0.486E+01 0.174E+02 0.304E+02   0.261E+00 0.494E+00 -.991E+00   0.161E-03 -.118E-03 0.998E-03
   0.279E+01 -.130E+01 -.449E+02   -.274E+01 0.126E+01 0.453E+02   -.491E-01 0.410E-01 -.438E+00   -.333E-05 0.370E-04 -.690E-03
   -.475E+00 0.795E+01 0.364E+02   0.586E+00 -.779E+01 -.372E+02   -.109E+00 -.160E+00 0.830E+00   0.979E-05 -.165E-03 -.926E-03
   0.643E+00 -.340E+01 0.641E+02   -.102E+01 0.359E+01 -.632E+02   0.377E+00 -.188E+00 -.850E+00   -.179E-03 0.599E-04 0.564E-03
   -.217E+01 -.412E+00 0.586E+02   0.214E+01 0.423E+00 -.584E+02   0.369E-01 -.110E-01 -.154E+00   -.295E-05 0.826E-04 0.179E-03
   0.354E+01 -.101E+01 -.599E+02   -.346E+01 0.971E+00 0.597E+02   -.859E-01 0.336E-01 0.164E+00   0.561E-04 -.708E-05 0.496E-03
   0.118E+02 -.148E+02 -.625E+02   -.120E+02 0.146E+02 0.618E+02   0.191E+00 0.177E+00 0.729E+00   -.434E-04 -.103E-03 0.889E-03
   0.435E+01 -.384E+01 -.380E+02   -.432E+01 0.381E+01 0.388E+02   -.299E-01 0.274E-01 -.828E+00   0.376E-04 -.781E-04 -.130E-02
   -.312E+01 0.371E+01 0.444E+02   0.310E+01 -.366E+01 -.448E+02   0.220E-01 -.503E-01 0.435E+00   -.362E-04 0.792E-04 -.576E-04
   -.153E+01 0.217E+02 0.319E+02   0.181E+01 -.217E+02 -.328E+02   -.280E+00 -.725E-01 0.911E+00   -.199E-04 0.188E-03 0.175E-02
   -.552E+01 -.241E+01 0.693E+02   0.536E+01 0.240E+01 -.688E+02   0.159E+00 0.159E-01 -.540E+00   -.113E-03 0.929E-04 -.165E-02
   0.101E+02 0.415E+02 0.221E+01   -.111E+02 -.408E+02 -.203E+01   0.101E+01 -.749E+00 -.179E+00   -.519E-04 0.109E-03 0.196E-03
   0.129E+02 0.396E+02 0.442E+01   -.139E+02 -.389E+02 -.455E+01   0.960E+00 -.673E+00 0.130E+00   -.303E-04 0.430E-03 0.117E-03
   0.837E+01 0.455E+02 0.357E+01   -.932E+01 -.447E+02 -.304E+01   0.948E+00 -.754E+00 -.529E+00   -.701E-04 -.314E-03 -.433E-03
   -.776E+01 -.425E+02 -.107E+01   0.874E+01 0.416E+02 0.879E+00   -.981E+00 0.811E+00 0.189E+00   -.661E-04 0.519E-03 -.293E-03
   -.171E+02 -.295E+02 -.709E+01   0.190E+02 0.284E+02 0.691E+01   -.183E+01 0.101E+01 0.183E+00   -.439E-04 -.110E-03 0.809E-03
   -.102E+02 -.405E+02 0.257E+01   0.113E+02 0.397E+02 -.216E+01   -.104E+01 0.794E+00 -.400E+00   -.530E-04 -.327E-03 -.455E-03
   -.410E+02 -.129E+02 0.171E+01   0.408E+02 0.116E+02 -.161E+01   0.157E+00 0.125E+01 -.100E+00   -.360E-03 -.308E-03 0.255E-03
   -.434E+02 -.174E+02 0.181E+01   0.431E+02 0.161E+02 -.232E+01   0.313E+00 0.134E+01 0.503E+00   -.233E-03 -.238E-03 0.863E-04
   -.439E+02 -.123E+02 0.788E+00   0.437E+02 0.113E+02 -.189E+00   0.262E+00 0.102E+01 -.598E+00   0.353E-03 0.138E-03 -.266E-03
   0.398E+02 0.132E+02 -.525E+00   -.396E+02 -.119E+02 0.557E+00   -.193E+00 -.127E+01 -.320E-01   -.625E-03 -.370E-03 -.256E-03
   0.452E+02 -.429E+01 -.176E+01   -.453E+02 0.636E+01 0.188E+01   0.937E-01 -.207E+01 -.126E+00   0.136E-03 0.172E-03 0.765E-03
   0.412E+02 0.129E+02 0.261E+01   -.410E+02 -.116E+02 -.222E+01   -.193E+00 -.135E+01 -.395E+00   0.479E-04 0.179E-05 -.665E-03
   0.312E+02 -.286E+02 0.848E-01   -.301E+02 0.292E+02 0.914E-01   -.113E+01 -.525E+00 -.177E+00   0.194E-03 -.200E-03 0.173E-03
   0.322E+02 -.294E+02 -.605E+01   -.313E+02 0.298E+02 0.573E+01   -.831E+00 -.379E+00 0.321E+00   0.423E-03 -.119E-03 0.287E-04
   0.290E+02 -.357E+02 0.250E+01   -.278E+02 0.363E+02 -.179E+01   -.115E+01 -.527E+00 -.710E+00   -.190E-03 0.289E-03 -.254E-03
   -.302E+02 0.280E+02 0.132E+01   0.290E+02 -.285E+02 -.150E+01   0.119E+01 0.544E+00 0.181E+00   0.523E-03 -.340E-03 -.243E-03
   -.160E+02 0.163E+02 0.122E+02   0.159E+02 -.164E+02 -.997E+01   0.114E+00 0.104E+00 -.220E+01   0.198E-03 0.378E-03 0.118E-02
   -.319E+02 0.279E+02 0.353E+01   0.307E+02 -.284E+02 -.313E+01   0.120E+01 0.442E+00 -.395E+00   -.184E-03 -.482E-04 -.610E-03
   0.650E+00 0.140E+01 -.748E+02   -.737E+00 -.155E+01 0.826E+02   0.883E-01 0.152E+00 -.786E+01   0.666E-05 -.304E-05 -.233E-05
   0.153E+01 -.964E+00 -.774E+02   -.125E+01 0.219E+01 0.855E+02   -.285E+00 -.123E+01 -.801E+01   0.388E-04 0.846E-04 0.199E-03
   0.178E+00 0.964E+00 -.749E+02   -.204E+00 -.111E+01 0.828E+02   0.236E-01 0.138E+00 -.785E+01   -.276E-05 0.486E-05 -.410E-04
   0.290E+00 0.903E+00 -.751E+02   -.330E+00 -.101E+01 0.830E+02   0.385E-01 0.106E+00 -.785E+01   -.578E-05 0.684E-05 -.249E-04
   -.784E+01 -.118E+02 0.235E+02   0.941E+01 0.158E+02 -.261E+02   -.157E+01 -.406E+01 0.260E+01   -.163E-05 -.438E-04 0.190E-03
   0.601E+00 0.188E+01 -.737E+02   -.653E+00 -.212E+01 0.815E+02   0.533E-01 0.240E+00 -.783E+01   0.153E-05 -.224E-05 -.197E-03
   0.304E+01 0.790E+01 -.753E+02   -.341E+01 -.876E+01 0.831E+02   0.379E+00 0.886E+00 -.784E+01   0.143E-06 -.220E-04 -.717E-05
 -----------------------------------------------------------------------------------------------
   -.690E+01 -.148E+02 -.141E+03   0.491E-12 0.142E-12 0.512E-12   0.691E+01 0.148E+02 0.141E+03   0.274E-03 0.137E-03 0.314E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.83001      0.69503      0.43146        -0.003062     -0.003210      0.000830
      2.75048      0.64738      7.37420         0.001543      0.002523     -0.001388
      2.82985      0.68353     14.24615        -0.001157      0.002638     -0.002083
      1.89426      7.52707      6.37986        -0.001158     -0.000052     -0.000660
      2.09930      7.58045     13.25313         0.000363     -0.000420      0.001098
      1.90560      7.54554     20.20695         0.000153     -0.002721     -0.001158
      7.56607      2.11851      0.44672        -0.000600     -0.001730      0.000648
      7.64809      2.09290      7.38452        -0.003493      0.001570     -0.002688
      7.50169      2.13289     14.28450         0.004096     -0.000225     -0.000184
     -2.70260      6.12314      6.36477        -0.001945      0.000070     -0.000382
     -2.90402      6.21540     13.21814        -0.001750      0.000846      0.000477
     -2.73393      6.13442     20.19057        -0.002590     -0.002464     -0.002240
      3.94410      5.44157      0.41323        -0.001681     -0.004577     -0.000552
      3.93465      5.38211      7.32611         0.000752      0.005426      0.000528
      3.91527      5.31765     14.17954        -0.000728     -0.003736     -0.003872
      0.83066      2.92773      6.41013         0.000124     -0.001432     -0.000390
      0.83015      2.91291     13.40709         0.008245      0.013790      0.009369
      0.83478      2.91082     20.23352        -0.000054      0.002560      0.000651
      1.91915      7.60144      3.88232        -0.001292     -0.002139     -0.000507
      1.94036      7.55246     10.76992        -0.000184      0.001811     -0.000355
      1.90462      7.58128     17.70436        -0.004250     -0.001656     -0.000316
      2.92961      0.72644      2.93306        -0.000694     -0.002211      0.000175
      3.00496      0.71754      9.87183        -0.000978      0.001228     -0.000764
      2.91337      0.67600     16.74794         0.002111      0.000130     -0.000439
     -2.72749      6.15201      3.86356        -0.002407     -0.000800     -0.000655
     -2.74908      6.16490     10.73984         0.000692      0.000940     -0.000605
     -2.73392      6.14741     17.68821         0.001796     -0.001077     -0.000860
      7.45290      2.15982      2.94509        -0.002045     -0.001942      0.000542
      7.36822      2.16283      9.86676         0.002059     -0.001028     -0.002370
      7.44159      2.14691     16.78283        -0.001030     -0.001358      0.000477
      0.82587      2.73514      3.91304        -0.000402      0.001240     -0.000204
      0.76430      2.43484     10.97378        -0.000037     -0.001547      0.008544
      0.81404      2.77820     17.73812        -0.000775     -0.007868      0.002339
      3.96186      5.43782      2.91533        -0.001311     -0.000992     -0.001673
      3.96682      5.38280      9.83385         0.000851      0.002595     -0.000450
      3.95645      5.50575     16.68900         0.001709      0.010097     -0.003183
     -0.84254      4.03258      1.70272        -0.002874     -0.002765      0.000645
     -0.82204      4.00131      8.69005         0.000574     -0.002082     -0.000856
     -0.87118      4.02693     15.53736         0.002466      0.001600      0.003036
      5.62638      4.25283      5.10218        -0.002845     -0.003008      0.000368
      5.69388      4.16895     11.98688         0.005633     -0.003103     -0.001786
      5.61345      4.25089     18.92576        -0.000422     -0.000060     -0.003130
      1.71345      5.53099      1.67760         0.000326     -0.003020     -0.000761
      1.71373      5.53582      8.59742         0.002037     -0.000517     -0.000138
      1.70861      5.50819     15.47639        -0.001288      0.002358      0.000101
      3.06359      2.74361      5.14284         0.001063     -0.001349     -0.000183
      3.04894      2.66101     12.08331         0.002556      0.003794     -0.000117
      3.06408      2.74072     18.95442        -0.001815     -0.001797      0.000858
     -0.85854      6.99831      1.65455        -0.001489     -0.001698     -0.000755
     -0.83141      6.99544      8.55827        -0.001630      0.001503     -0.000901
     -0.87598      6.96060     15.44299        -0.001724     -0.002272     -0.003332
      5.66143      1.28983      5.16897        -0.002624     -0.000167     -0.001394
      5.66017      1.24346     12.06613         0.000187      0.001372      0.000466
      5.64087      1.27517     18.97964         0.000095     -0.003539      0.001815
      5.03237      1.03634      1.61214        -0.002392     -0.002459     -0.001550
      5.01633      1.04803      8.44259         0.001847     -0.000354      0.001786
      5.02606      0.99788     15.43124         0.001493     -0.000754     -0.003188
     -0.25103      7.25751      5.12190        -0.000852     -0.002018      0.000048
     -0.12901      7.17557     12.13661        -0.001554      0.001134     -0.000211
     -0.24908      7.23759     18.95306        -0.001350     -0.001162      0.002977
      6.15163      3.84259      1.62707        -0.001447     -0.002199     -0.000511
      6.16658      3.83986      8.48021         0.001215      0.000847      0.001518
      6.12451      3.84867     15.48573         0.000772     -0.000064     -0.000592
     -1.36461      4.42827      5.09900        -0.001465      0.000136      0.000071
     -1.36306      4.55301     12.07224         0.003564      0.002008     -0.000316
     -1.37639      4.43612     18.93426        -0.001815     -0.001251     -0.000348
      3.15861      3.41022      1.67351        -0.000907     -0.002301      0.000951
      3.10266      3.37881      8.60911         0.003260      0.002435     -0.001168
      3.15831      3.38840     15.57287         0.002003      0.001755      0.007211
      1.61647      4.86058      5.04046         0.000168     -0.001181      0.001376
      1.57846      4.72299     11.84103         0.002630      0.003727     -0.007292
      1.62918      4.86756     18.88620        -0.000654     -0.003266     -0.005357
      0.00564      0.00604      1.90407        -0.001486     -0.001721      0.000045
      4.75151      8.23646      8.79627         0.001878      0.003160      0.009921
      4.77423      8.28298     15.71598         0.001950      0.001739     -0.008927
     -0.00264     -0.01032      5.36839        -0.000559      0.000514     -0.001991
      9.64136      0.25044     12.08055        -0.000950      0.002553      0.017320
      0.00109      0.00468     19.16934        -0.001318     -0.001926      0.001499
      1.19956      2.07436      1.67205        -0.001273     -0.001825     -0.000073
      1.14671      2.03381      8.53198         0.003153      0.003613      0.001363
      1.21137      2.05926     15.58234         0.002011      0.002347      0.000830
      3.57363      6.19442      5.08647        -0.000226      0.000036     -0.000458
      3.54407      6.06726     12.00136         0.000708      0.003830     -0.000984
      3.58454      6.19944     18.94463        -0.000665     -0.001631     -0.001332
      7.16460      0.00444      1.66142        -0.001310     -0.002361     -0.000153
      7.13821     -0.00825      8.51953         0.002405     -0.000185     -0.000228
      7.16878     -0.00475     15.53150         0.000342     -0.000579     -0.000588
      2.38403      0.00197      5.09154        -0.000275     -0.001202      0.000159
      2.64525     -0.02374     12.03428        -0.001513      0.001311     -0.000236
      2.39469     -0.00327     18.96338        -0.001653     -0.000989     -0.000393
     -3.57889      6.20455      1.64938        -0.000826     -0.001646     -0.000474
     -3.58454      6.18835      8.49660        -0.000058      0.002288      0.000459
      5.96951      6.21129     15.50349         0.002290     -0.000034     -0.001778
     -1.19822      2.06161      5.10421        -0.000142      0.000425     -0.000608
      7.94056      2.29577     12.06219        -0.004288      0.002233     -0.000776
     -1.19570      2.07535     18.97985        -0.000700     -0.002065      0.000191
      0.02201      5.48414      6.82282         0.000209     -0.000237     -0.000158
      0.04961      5.40210     13.81971         0.002960     -0.000671     -0.000664
      0.01597      5.49335     20.69174        -0.000614     -0.003943     -0.000144
      4.74775      2.82035      6.79068         0.001702     -0.002499      0.000056
      4.72750      2.78096     13.80672        -0.001291      0.003025      0.000323
      4.76369      2.78472     20.66901        -0.001180     -0.000238     -0.000416
      4.79417      2.73455      3.38417        -0.001198     -0.002409     -0.000585
      4.75605      2.70501     10.24882         0.001472      0.000805      0.000360
      4.79734      2.70539     17.26588         0.001403     -0.004832      0.000005
     -0.01533      5.55482      3.36481        -0.000484     -0.001963      0.000032
     -0.01240      5.60235     10.25885         0.000485      0.002293     -0.000897
     -0.01905      5.53983     17.23422        -0.002040      0.002709     -0.000530
      3.67884      0.25693      1.65671        -0.001320     -0.003482     -0.001455
      3.67818      0.24910      8.54772         0.000526     -0.001624      0.000863
      3.67102      0.22162     15.47496         0.000117      0.002511     -0.001390
      1.10749      8.02815      5.13493        -0.000603     -0.004735      0.000276
      1.20189      7.99420     12.06017        -0.001002      0.001849     -0.001868
      1.10509      8.01659     18.96707        -0.001322     -0.000500      0.001457
      7.50293      3.06025      1.68045         0.000199     -0.000581     -0.000699
      7.50641      3.04989      8.59156         0.000953      0.001836     -0.000480
      7.47155      3.06228     15.53511        -0.000771     -0.002004      0.001330
     -2.71281      5.21703      5.10303         0.001644      0.001330      0.000489
     -2.75819      5.26866     12.00456         0.001813     -0.001185     -0.002870
     -2.72789      5.22035     18.93907        -0.001267     -0.002145     -0.000747
      3.15904      4.97288      1.67152        -0.002056     -0.001553     -0.001052
      3.14259      4.94134      8.58740        -0.000484      0.003733      0.000211
      3.15439      4.94849     15.49198         0.002531      0.001785      0.000591
      1.61678      3.30039      5.11971        -0.002479      0.000680      0.000166
      1.59255      3.18652     12.08967         0.005935      0.004818      0.000061
      1.62154      3.30743     18.95749         0.000822     -0.002563      0.000727
     -4.78983      8.24230      6.34608         0.000475      0.002107     -0.000914
      0.13279      0.42332     13.04514        -0.003665     -0.001912      0.008743
     -0.00209     -0.01318     20.14824        -0.001995     -0.003983      0.000699
      0.00073     -0.00772      2.88237        -0.001462     -0.002780     -0.000651
      0.41502      1.13062     11.58936         0.001085      0.007588      0.014133
      4.76735      8.25318     16.69553         0.001742     -0.000491     -0.007651
      4.70445      8.12604      9.76473         0.008048      0.016815     -0.007186
 -----------------------------------------------------------------------------------
    total drift:                                0.005525     -0.008161     -0.000981


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75140314 eV

  energy  without entropy=     -941.75140314  energy(sigma->0) =     -941.75140314
 
 d Force = 0.8716396E-04[ 0.642E-04, 0.110E-03]  d Energy = 0.8907885E-04-0.191E-05
 d Force = 0.7096370E-01[ 0.709E-01, 0.711E-01]  d Ewald  = 0.7096428E-01-0.572E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44578     -2.31561     -0.12955
     -2.31561    -49.70613     -1.34688
     -0.12955     -1.34688    -48.88890
  FORCES: max atom, RMS     0.019979    0.004938
  FORCE total and by dimension    0.056947    0.017320
  Stress total and by dimension   84.983548   49.706130
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.156E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9702
 eigenvalue spectrum of G is  6.6103  1.1501  1.1501


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61488.51 KBytes
  max/ min on nodes  :       5771.12       4783.94

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time    7.41: real time    7.45


----------------------------------------- Iteration  115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) : 0.4685108E-04  (-0.2182731E-01)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8737519 magnetization 

 Broyden mixing:
  rms(total) = 0.92681E-02    rms(broyden)= 0.92030E-02
  rms(prec ) = 0.94526E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77474010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10525570
  PAW double counting   =    101792.85266373  -101789.07096057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71713419
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75135673 eV

  energy without entropy =     -941.75135673  energy(sigma->0) =     -941.75135673


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.5076441E-03  (-0.5686240E-03)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8737372 magnetization 

 Broyden mixing:
  rms(total) = 0.43306E-02    rms(broyden)= 0.43145E-02
  rms(prec ) = 0.45201E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9321
  0.9321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77597171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10543597
  PAW double counting   =    101792.73494516  -101788.95363898
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71619353
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75186437 eV

  energy without entropy =     -941.75186437  energy(sigma->0) =     -941.75186437


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.30

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) : 0.3599018E-04  (-0.1658108E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8736989 magnetization 

 Broyden mixing:
  rms(total) = 0.27807E-02    rms(broyden)= 0.27788E-02
  rms(prec ) = 0.29139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6572
  1.0384  2.2761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77741297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10563538
  PAW double counting   =    101792.62213514  -101788.84083519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71490945
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75182838 eV

  energy without entropy =     -941.75182838  energy(sigma->0) =     -941.75182838


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4291
 total energy-change (2. order) : 0.6904345E-05  (-0.1189169E-04)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8736866 magnetization 

 Broyden mixing:
  rms(total) = 0.10333E-02    rms(broyden)= 0.10321E-02
  rms(prec ) = 0.10960E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3169
  2.2365  0.8571  0.8571

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77708278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10569733
  PAW double counting   =    101792.35721299  -101788.57553109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71567664
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75182148 eV

  energy without entropy =     -941.75182148  energy(sigma->0) =     -941.75182148


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.80: real time    0.80
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.21: real time    1.22

 eigenvalue-minimisations  :  4271
 total energy-change (2. order) : 0.3070876E-05  (-0.6848547E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8736691 magnetization 

 Broyden mixing:
  rms(total) = 0.56603E-03    rms(broyden)= 0.56595E-03
  rms(prec ) = 0.59884E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4095
  2.2869  1.2162  1.2162  0.9185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77820457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10575954
  PAW double counting   =    101792.34747220  -101788.56574873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71465555
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75181841 eV

  energy without entropy =     -941.75181841  energy(sigma->0) =     -941.75181841


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  115(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.77: real time    0.77
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4227
 total energy-change (2. order) : 0.2021261E-07  (-0.9664814E-06)
 number of electron     864.0000020 magnetization 
 augmentation part      122.8736691 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.21484177
  -Hartree energ DENC   =    -17329.77934895
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10580766
  PAW double counting   =    101792.31288726  -101788.53093945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71378361
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75181838 eV

  energy without entropy =     -941.75181838  energy(sigma->0) =     -941.75181838


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2361       2 -71.5244       3 -71.6026       4 -71.3374       5 -71.8472
       6 -71.2617       7 -71.2304       8 -71.4961       9 -71.6636      10 -71.3220
      11 -71.7910      12 -71.2465      13 -71.2333      14 -71.5257      15 -71.6301
      16 -71.3451      17 -71.8326      18 -71.2710      19 -71.2861      20 -71.8239
      21 -71.3468      22 -71.2080      23 -71.5996      24 -71.4712      25 -71.3053
      26 -71.8163      27 -71.3336      28 -71.2165      29 -71.6574      30 -71.5062
      31 -71.2884      32 -72.2927      33 -71.3609      34 -71.2030      35 -71.6028
      36 -71.4627      37 -71.4484      38 -71.7981      39 -71.7733      40 -71.5472
      41 -72.1125      42 -71.5344      43 -71.4409      44 -71.7504      45 -71.7902
      46 -71.5572      47 -72.0731      48 -71.5411      49 -71.4529      50 -71.7811
      51 -71.7533      52 -71.5326      53 -72.1429      54 -71.5410      55 -71.4283
      56 -71.7449      57 -71.7355      58 -71.5085      59 -72.1745      60 -71.5126
      61 -71.4258      62 -71.7436      63 -71.7444      64 -71.5127      65 -72.1346
      66 -71.5019      67 -71.4252      68 -71.7606      69 -71.7493      70 -71.5232
      71 -72.1581      72 -71.5149      73 -70.9006      74 -71.2873      75 -71.2008
      76 -70.9969      77 -73.8358      78 -70.9712      79 -44.2967      80 -44.7671
      81 -44.5202      82 -44.4132      83 -45.3000      84 -44.4155      85 -44.3090
      86 -44.5940      87 -44.6089      88 -44.4049      89 -45.0050      90 -44.3751
      91 -44.3064      92 -44.5956      93 -44.6235      94 -44.3914      95 -45.1439
      96 -44.3703      97 -44.8457      98 -45.0349      99 -44.6460     100 -44.6967
     101 -45.0329     102 -44.5735     103 -44.6620     104 -45.1051     105 -44.7798
     106 -44.5645     107 -44.9713     108 -44.7404     109 -86.2658     110 -86.5937
     111 -86.5767     112 -86.3533     113 -86.9224     114 -86.3493     115 -86.2663
     116 -86.6076     117 -86.5984     118 -86.3553     119 -86.8869     120 -86.3413
     121 -86.2614     122 -86.5963     123 -86.5939     124 -86.3646     125 -87.0218
     126 -86.3559     127 -35.7314     128 -37.7447     129 -35.6802     130 -35.6269
     131 -36.4141     132 -35.8938     133 -36.1041
 
 
 
 E-fermi :   2.3140     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2145      2.00000
      4     -36.1578      2.00000
      5     -36.1507      2.00000
      6     -36.1460      2.00000
      7     -36.0982      2.00000
      8     -35.9532      2.00000
      9     -35.8955      2.00000
     10     -35.8852      2.00000
     11     -35.8584      2.00000
     12     -35.8231      2.00000
     13     -35.7716      2.00000
     14     -35.7579      2.00000
     15     -35.7471      2.00000
     16     -35.7346      2.00000
     17     -35.7236      2.00000
     18     -35.7212      2.00000
     19     -35.6921      2.00000
     20     -35.6841      2.00000
     21     -35.6547      2.00000
     22     -35.5382      2.00000
     23     -35.5374      2.00000
     24     -35.5282      2.00000
     25     -35.5154      2.00000
     26     -35.5007      2.00000
     27     -35.4963      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4214      2.00000
     31     -18.7915      2.00000
     32     -18.6433      2.00000
     33     -18.6109      2.00000
     34     -18.4079      2.00000
     35     -18.3531      2.00000
     36     -18.3154      2.00000
     37     -18.3044      2.00000
     38     -18.2819      2.00000
     39     -18.2389      2.00000
     40     -18.2245      2.00000
     41     -18.0915      2.00000
     42     -18.0786      2.00000
     43     -18.0401      2.00000
     44     -18.0359      2.00000
     45     -18.0210      2.00000
     46     -18.0129      2.00000
     47     -17.9641      2.00000
     48     -17.8840      2.00000
     49     -17.8824      2.00000
     50     -17.7012      2.00000
     51     -17.6136      2.00000
     52     -17.5699      2.00000
     53     -17.5328      2.00000
     54     -17.5001      2.00000
     55     -17.4594      2.00000
     56     -17.4371      2.00000
     57     -17.4179      2.00000
     58     -17.3651      2.00000
     59     -17.3538      2.00000
     60     -17.3461      2.00000
     61     -17.3004      2.00000
     62     -17.2891      2.00000
     63     -17.2799      2.00000
     64     -17.2641      2.00000
     65     -17.2301      2.00000
     66     -17.1958      2.00000
     67     -17.1884      2.00000
     68     -17.1831      2.00000
     69     -17.1751      2.00000
     70     -17.1696      2.00000
     71     -17.1545      2.00000
     72     -17.1328      2.00000
     73     -17.1076      2.00000
     74     -17.0961      2.00000
     75     -17.0755      2.00000
     76     -17.0592      2.00000
     77     -17.0562      2.00000
     78     -17.0498      2.00000
     79     -17.0491      2.00000
     80     -17.0355      2.00000
     81     -17.0076      2.00000
     82     -17.0036      2.00000
     83     -16.9984      2.00000
     84     -16.9913      2.00000
     85     -16.9737      2.00000
     86     -16.9678      2.00000
     87     -16.9522      2.00000
     88     -16.9497      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9089      2.00000
     92     -16.9017      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8811      2.00000
     96     -16.8780      2.00000
     97     -16.8641      2.00000
     98     -16.8474      2.00000
     99     -16.8343      2.00000
    100     -16.8266      2.00000
    101     -16.8227      2.00000
    102     -16.8200      2.00000
    103     -16.8176      2.00000
    104     -16.7884      2.00000
    105     -16.7761      2.00000
    106     -16.7695      2.00000
    107     -16.7629      2.00000
    108     -16.7579      2.00000
    109     -16.7555      2.00000
    110     -16.7306      2.00000
    111     -16.7218      2.00000
    112     -16.7077      2.00000
    113     -16.6922      2.00000
    114     -16.6895      2.00000
    115     -16.6877      2.00000
    116     -16.6778      2.00000
    117     -16.6717      2.00000
    118     -16.6657      2.00000
    119     -16.6626      2.00000
    120     -16.6535      2.00000
    121     -16.6363      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5727      2.00000
    126     -16.5642      2.00000
    127     -16.5557      2.00000
    128     -16.5523      2.00000
    129     -16.5489      2.00000
    130     -16.5394      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4422      2.00000
    135     -16.4306      2.00000
    136     -16.4249      2.00000
    137     -16.3968      2.00000
    138     -16.3420      2.00000
    139     -16.3404      2.00000
    140     -15.8822      2.00000
    141     -15.7449      2.00000
    142     -15.7385      2.00000
    143     -15.7133      2.00000
    144     -15.5904      2.00000
    145     -15.5679      2.00000
    146     -15.5347      2.00000
    147     -15.4670      2.00000
    148     -15.4334      2.00000
    149     -15.4067      2.00000
    150     -15.3859      2.00000
    151     -15.3777      2.00000
    152     -15.3672      2.00000
    153     -15.3641      2.00000
    154     -15.3508      2.00000
    155     -15.3059      2.00000
    156     -15.2729      2.00000
    157     -15.2682      2.00000
    158     -15.2263      2.00000
    159     -15.2175      2.00000
    160     -15.2101      2.00000
    161     -15.2028      2.00000
    162     -15.1916      2.00000
    163     -15.1801      2.00000
    164     -15.1761      2.00000
    165     -15.1580      2.00000
    166     -15.1523      2.00000
    167     -15.1452      2.00000
    168     -15.1309      2.00000
    169     -15.1268      2.00000
    170     -15.0927      2.00000
    171     -15.0836      2.00000
    172     -15.0693      2.00000
    173     -15.0585      2.00000
    174     -15.0558      2.00000
    175     -15.0254      2.00000
    176     -14.9784      2.00000
    177     -14.9723      2.00000
    178     -14.9677      2.00000
    179     -14.9575      2.00000
    180     -14.9520      2.00000
    181     -14.9478      2.00000
    182     -14.9347      2.00000
    183     -14.9308      2.00000
    184     -14.9262      2.00000
    185     -14.8912      2.00000
    186     -14.8537      2.00000
    187     -14.8486      2.00000
    188     -14.8386      2.00000
    189     -14.8350      2.00000
    190     -14.8338      2.00000
    191     -14.8122      2.00000
    192     -14.7574      2.00000
    193     -14.7541      2.00000
    194     -14.7462      2.00000
    195     -14.7421      2.00000
    196     -14.5687      2.00000
    197     -14.5391      2.00000
    198     -14.4488      2.00000
    199      -6.5115      2.00000
    200      -5.5328      2.00000
    201      -5.2673      2.00000
    202      -5.2263      2.00000
    203      -5.1544      2.00000
    204      -5.1230      2.00000
    205      -4.9764      2.00000
    206      -4.9536      2.00000
    207      -4.9393      2.00000
    208      -4.9250      2.00000
    209      -4.9136      2.00000
    210      -4.8146      2.00000
    211      -4.7351      2.00000
    212      -4.7285      2.00000
    213      -4.6804      2.00000
    214      -4.6713      2.00000
    215      -4.6424      2.00000
    216      -4.5869      2.00000
    217      -4.5862      2.00000
    218      -3.5821      2.00000
    219      -3.3854      2.00000
    220      -3.3300      2.00000
    221      -3.2346      2.00000
    222      -3.1865      2.00000
    223      -3.0924      2.00000
    224      -3.0843      2.00000
    225      -3.0665      2.00000
    226      -3.0433      2.00000
    227      -3.0236      2.00000
    228      -3.0169      2.00000
    229      -2.9825      2.00000
    230      -2.9315      2.00000
    231      -2.9186      2.00000
    232      -2.8916      2.00000
    233      -2.8764      2.00000
    234      -2.8422      2.00000
    235      -2.8315      2.00000
    236      -2.8288      2.00000
    237      -2.8148      2.00000
    238      -2.8122      2.00000
    239      -2.7893      2.00000
    240      -2.7651      2.00000
    241      -2.7502      2.00000
    242      -2.7447      2.00000
    243      -2.7248      2.00000
    244      -2.7121      2.00000
    245      -2.6623      2.00000
    246      -2.6615      2.00000
    247      -2.6404      2.00000
    248      -2.6333      2.00000
    249      -2.6206      2.00000
    250      -2.6134      2.00000
    251      -2.5993      2.00000
    252      -2.5580      2.00000
    253      -2.5493      2.00000
    254      -2.5288      2.00000
    255      -2.5258      2.00000
    256      -2.5210      2.00000
    257      -2.4711      2.00000
    258      -2.4592      2.00000
    259      -2.4404      2.00000
    260      -2.4366      2.00000
    261      -2.3603      2.00000
    262      -2.3548      2.00000
    263      -2.3488      2.00000
    264      -2.3410      2.00000
    265      -2.3320      2.00000
    266      -2.3186      2.00000
    267      -2.2943      2.00000
    268      -2.2929      2.00000
    269      -2.2905      2.00000
    270      -2.2129      2.00000
    271      -2.1931      2.00000
    272      -2.1902      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0867      2.00000
    276      -1.9401      2.00000
    277      -1.6290      2.00000
    278      -1.4549      2.00000
    279      -1.3573      2.00000
    280      -1.2843      2.00000
    281      -1.1413      2.00000
    282      -1.0570      2.00000
    283      -1.0432      2.00000
    284      -0.9988      2.00000
    285      -0.9462      2.00000
    286      -0.8992      2.00000
    287      -0.8950      2.00000
    288      -0.8650      2.00000
    289      -0.8407      2.00000
    290      -0.8251      2.00000
    291      -0.7991      2.00000
    292      -0.7480      2.00000
    293      -0.7262      2.00000
    294      -0.7121      2.00000
    295      -0.7001      2.00000
    296      -0.6762      2.00000
    297      -0.6321      2.00000
    298      -0.6195      2.00000
    299      -0.6061      2.00000
    300      -0.6006      2.00000
    301      -0.5785      2.00000
    302      -0.5744      2.00000
    303      -0.5377      2.00000
    304      -0.5236      2.00000
    305      -0.5175      2.00000
    306      -0.5148      2.00000
    307      -0.4557      2.00000
    308      -0.4443      2.00000
    309      -0.4296      2.00000
    310      -0.4194      2.00000
    311      -0.4062      2.00000
    312      -0.4023      2.00000
    313      -0.3942      2.00000
    314      -0.3841      2.00000
    315      -0.3778      2.00000
    316      -0.3553      2.00000
    317      -0.3070      2.00000
    318      -0.2936      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2505      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2340      2.00000
    325      -0.1809      2.00000
    326      -0.1779      2.00000
    327      -0.1704      2.00000
    328      -0.1277      2.00000
    329      -0.1174      2.00000
    330      -0.1128      2.00000
    331      -0.1063      2.00000
    332      -0.1017      2.00000
    333      -0.0894      2.00000
    334      -0.0836      2.00000
    335      -0.0342      2.00000
    336      -0.0146      2.00000
    337      -0.0033      2.00000
    338       0.0095      2.00000
    339       0.0948      2.00000
    340       0.1052      2.00000
    341       0.1109      2.00000
    342       0.1240      2.00000
    343       0.1410      2.00000
    344       0.1573      2.00000
    345       0.1966      2.00000
    346       0.2001      2.00000
    347       0.2159      2.00000
    348       0.2232      2.00000
    349       0.2499      2.00000
    350       0.2565      2.00000
    351       0.2664      2.00000
    352       0.2913      2.00000
    353       0.3004      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3759      2.00000
    357       0.3977      2.00000
    358       0.4022      2.00000
    359       0.4156      2.00000
    360       0.4294      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5164      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6488      2.00000
    367       0.6505      2.00000
    368       0.7279      2.00000
    369       0.7771      2.00000
    370       0.8167      2.00000
    371       0.8456      2.00000
    372       0.8800      2.00000
    373       0.8889      2.00000
    374       0.9098      2.00000
    375       0.9512      2.00000
    376       0.9811      2.00000
    377       0.9881      2.00000
    378       1.0068      2.00000
    379       1.0324      2.00000
    380       1.0708      2.00000
    381       1.0967      2.00000
    382       1.1175      2.00000
    383       1.1347      2.00000
    384       1.1412      2.00000
    385       1.1579      2.00000
    386       1.1633      2.00000
    387       1.2163      2.00000
    388       1.2234      2.00000
    389       1.2343      2.00000
    390       1.2433      2.00000
    391       1.2592      2.00000
    392       1.2681      2.00000
    393       1.2764      2.00000
    394       1.2825      2.00000
    395       1.3274      2.00000
    396       1.3379      2.00000
    397       1.3786      2.00000
    398       1.3926      2.00000
    399       1.4230      2.00000
    400       1.4393      2.00000
    401       1.4463      2.00000
    402       1.4576      2.00000
    403       1.4635      2.00000
    404       1.4690      2.00000
    405       1.4798      2.00000
    406       1.4984      2.00000
    407       1.5052      2.00000
    408       1.5393      2.00000
    409       1.5520      2.00000
    410       1.5575      2.00000
    411       1.5768      2.00000
    412       1.5824      2.00000
    413       1.6011      2.00000
    414       1.6098      2.00000
    415       1.6495      2.00000
    416       1.6512      2.00000
    417       1.6638      2.00000
    418       1.6893      2.00000
    419       1.7152      2.00000
    420       1.7446      2.00000
    421       1.7510      2.00000
    422       1.7857      2.00000
    423       1.8074      2.00000
    424       1.8115      2.00000
    425       1.8346      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9159      2.00000
    429       1.9244      2.00000
    430       1.9910      2.00000
    431       1.9925      2.00000
    432       2.0128      2.00000
    433       6.8252      0.00000
    434       7.6247      0.00000
    435       7.7344      0.00000
    436       8.0538      0.00000
    437       8.1454      0.00000
    438       8.1931      0.00000
    439       8.2235      0.00000
    440       8.4050      0.00000
    441       8.4553      0.00000
    442       8.5016      0.00000
    443       8.5265      0.00000
    444       8.5579      0.00000
    445       8.5682      0.00000
    446       8.5744      0.00000
    447       8.6104      0.00000
    448       8.6639      0.00000
    449       8.6783      0.00000
    450       8.7067      0.00000
    451       8.7127      0.00000
    452       8.7495      0.00000
    453       8.7663      0.00000
    454       8.7733      0.00000
    455       8.8385      0.00000
    456       8.8434      0.00000
    457       8.8579      0.00000
    458       8.8629      0.00000
    459       8.9021      0.00000
    460       8.9306      0.00000
    461       8.9385      0.00000
    462       8.9517      0.00000
    463       8.9601      0.00000
    464       8.9782      0.00000
    465       8.9857      0.00000
    466       8.9986      0.00000
    467       9.0427      0.00000
    468       9.0742      0.00000
    469       9.1150      0.00000
    470       9.1244      0.00000
    471       9.1413      0.00000
    472       9.1705      0.00000
    473       9.1811      0.00000
    474       9.2049      0.00000
    475       9.2204      0.00000
    476       9.2367      0.00000
    477       9.2670      0.00000
    478       9.2747      0.00000
    479       9.2890      0.00000
    480       9.3089      0.00000
    481       9.3143      0.00000
    482       9.3211      0.00000
    483       9.3319      0.00000
    484       9.3503      0.00000
    485       9.3659      0.00000
    486       9.3879      0.00000
    487       9.4010      0.00000
    488       9.4247      0.00000
    489       9.4450      0.00000
    490       9.4540      0.00000
    491       9.4633      0.00000
    492       9.4786      0.00000
    493       9.4907      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5227      0.00000
    497       9.5353      0.00000
    498       9.5511      0.00000
    499       9.5817      0.00000
    500       9.5906      0.00000
    501       9.6007      0.00000
    502       9.6264      0.00000
    503       9.6285      0.00000
    504       9.6522      0.00000
    505       9.6647      0.00000
    506       9.6783      0.00000
    507       9.6829      0.00000
    508       9.6962      0.00000
    509       9.7092      0.00000
    510       9.7277      0.00000
    511       9.7368      0.00000
    512       9.7486      0.00000
    513       9.7628      0.00000
    514       9.7812      0.00000
    515       9.8020      0.00000
    516       9.8070      0.00000
    517       9.8158      0.00000
    518       9.8376      0.00000
    519       9.8568      0.00000
    520       9.8618      0.00000
    521       9.8782      0.00000
    522       9.8883      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2145      2.00000
      4     -36.1578      2.00000
      5     -36.1507      2.00000
      6     -36.1460      2.00000
      7     -36.0982      2.00000
      8     -35.9532      2.00000
      9     -35.8955      2.00000
     10     -35.8852      2.00000
     11     -35.8584      2.00000
     12     -35.8231      2.00000
     13     -35.7716      2.00000
     14     -35.7579      2.00000
     15     -35.7471      2.00000
     16     -35.7346      2.00000
     17     -35.7236      2.00000
     18     -35.7211      2.00000
     19     -35.6921      2.00000
     20     -35.6841      2.00000
     21     -35.6546      2.00000
     22     -35.5382      2.00000
     23     -35.5374      2.00000
     24     -35.5282      2.00000
     25     -35.5154      2.00000
     26     -35.5007      2.00000
     27     -35.4963      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4214      2.00000
     31     -18.8150      2.00000
     32     -18.6931      2.00000
     33     -18.5585      2.00000
     34     -18.3714      2.00000
     35     -18.3593      2.00000
     36     -18.3237      2.00000
     37     -18.3155      2.00000
     38     -18.2524      2.00000
     39     -18.2389      2.00000
     40     -18.1950      2.00000
     41     -18.1109      2.00000
     42     -18.1045      2.00000
     43     -18.0454      2.00000
     44     -18.0321      2.00000
     45     -18.0092      2.00000
     46     -17.9925      2.00000
     47     -17.9810      2.00000
     48     -17.9118      2.00000
     49     -17.8512      2.00000
     50     -17.6754      2.00000
     51     -17.6439      2.00000
     52     -17.5396      2.00000
     53     -17.5258      2.00000
     54     -17.5064      2.00000
     55     -17.4783      2.00000
     56     -17.4524      2.00000
     57     -17.3907      2.00000
     58     -17.3715      2.00000
     59     -17.3367      2.00000
     60     -17.3276      2.00000
     61     -17.3155      2.00000
     62     -17.3049      2.00000
     63     -17.2875      2.00000
     64     -17.2313      2.00000
     65     -17.2145      2.00000
     66     -17.2063      2.00000
     67     -17.2010      2.00000
     68     -17.1851      2.00000
     69     -17.1782      2.00000
     70     -17.1661      2.00000
     71     -17.1536      2.00000
     72     -17.1454      2.00000
     73     -17.1216      2.00000
     74     -17.1108      2.00000
     75     -17.0815      2.00000
     76     -17.0696      2.00000
     77     -17.0642      2.00000
     78     -17.0409      2.00000
     79     -17.0385      2.00000
     80     -17.0220      2.00000
     81     -17.0173      2.00000
     82     -17.0099      2.00000
     83     -16.9962      2.00000
     84     -16.9902      2.00000
     85     -16.9807      2.00000
     86     -16.9663      2.00000
     87     -16.9623      2.00000
     88     -16.9565      2.00000
     89     -16.9447      2.00000
     90     -16.9284      2.00000
     91     -16.9199      2.00000
     92     -16.9147      2.00000
     93     -16.8987      2.00000
     94     -16.8931      2.00000
     95     -16.8825      2.00000
     96     -16.8607      2.00000
     97     -16.8554      2.00000
     98     -16.8480      2.00000
     99     -16.8411      2.00000
    100     -16.8230      2.00000
    101     -16.8183      2.00000
    102     -16.8075      2.00000
    103     -16.8073      2.00000
    104     -16.7918      2.00000
    105     -16.7831      2.00000
    106     -16.7736      2.00000
    107     -16.7595      2.00000
    108     -16.7560      2.00000
    109     -16.7454      2.00000
    110     -16.7415      2.00000
    111     -16.7294      2.00000
    112     -16.7124      2.00000
    113     -16.7063      2.00000
    114     -16.7031      2.00000
    115     -16.6907      2.00000
    116     -16.6887      2.00000
    117     -16.6729      2.00000
    118     -16.6689      2.00000
    119     -16.6482      2.00000
    120     -16.6325      2.00000
    121     -16.6244      2.00000
    122     -16.6201      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5667      2.00000
    128     -16.5536      2.00000
    129     -16.5473      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4806      2.00000
    133     -16.4659      2.00000
    134     -16.4349      2.00000
    135     -16.4263      2.00000
    136     -16.4023      2.00000
    137     -16.3944      2.00000
    138     -16.3632      2.00000
    139     -16.3346      2.00000
    140     -15.8696      2.00000
    141     -15.7655      2.00000
    142     -15.7486      2.00000
    143     -15.6710      2.00000
    144     -15.5798      2.00000
    145     -15.5501      2.00000
    146     -15.5257      2.00000
    147     -15.4942      2.00000
    148     -15.4576      2.00000
    149     -15.4052      2.00000
    150     -15.3893      2.00000
    151     -15.3764      2.00000
    152     -15.3678      2.00000
    153     -15.3586      2.00000
    154     -15.3413      2.00000
    155     -15.3016      2.00000
    156     -15.2887      2.00000
    157     -15.2779      2.00000
    158     -15.2453      2.00000
    159     -15.2139      2.00000
    160     -15.2065      2.00000
    161     -15.2004      2.00000
    162     -15.1959      2.00000
    163     -15.1896      2.00000
    164     -15.1797      2.00000
    165     -15.1728      2.00000
    166     -15.1671      2.00000
    167     -15.1493      2.00000
    168     -15.1389      2.00000
    169     -15.1078      2.00000
    170     -15.0945      2.00000
    171     -15.0770      2.00000
    172     -15.0686      2.00000
    173     -15.0491      2.00000
    174     -15.0402      2.00000
    175     -15.0304      2.00000
    176     -15.0075      2.00000
    177     -14.9942      2.00000
    178     -14.9853      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9358      2.00000
    182     -14.9215      2.00000
    183     -14.9101      2.00000
    184     -14.8947      2.00000
    185     -14.8815      2.00000
    186     -14.8674      2.00000
    187     -14.8559      2.00000
    188     -14.8451      2.00000
    189     -14.8273      2.00000
    190     -14.8216      2.00000
    191     -14.7905      2.00000
    192     -14.7659      2.00000
    193     -14.7546      2.00000
    194     -14.7382      2.00000
    195     -14.7227      2.00000
    196     -14.5567      2.00000
    197     -14.5291      2.00000
    198     -14.4518      2.00000
    199      -6.5199      2.00000
    200      -5.4214      2.00000
    201      -5.3341      2.00000
    202      -5.2463      2.00000
    203      -5.0850      2.00000
    204      -5.0780      2.00000
    205      -4.9953      2.00000
    206      -4.9767      2.00000
    207      -4.9532      2.00000
    208      -4.9322      2.00000
    209      -4.8820      2.00000
    210      -4.8022      2.00000
    211      -4.7878      2.00000
    212      -4.7448      2.00000
    213      -4.6974      2.00000
    214      -4.6771      2.00000
    215      -4.6642      2.00000
    216      -4.6009      2.00000
    217      -4.5332      2.00000
    218      -3.7115      2.00000
    219      -3.4748      2.00000
    220      -3.3772      2.00000
    221      -3.2558      2.00000
    222      -3.2060      2.00000
    223      -3.1527      2.00000
    224      -3.1337      2.00000
    225      -3.1091      2.00000
    226      -3.0919      2.00000
    227      -3.0592      2.00000
    228      -3.0140      2.00000
    229      -3.0022      2.00000
    230      -2.9595      2.00000
    231      -2.9578      2.00000
    232      -2.9486      2.00000
    233      -2.9351      2.00000
    234      -2.8998      2.00000
    235      -2.8549      2.00000
    236      -2.8330      2.00000
    237      -2.7922      2.00000
    238      -2.7722      2.00000
    239      -2.7680      2.00000
    240      -2.7367      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7027      2.00000
    244      -2.6959      2.00000
    245      -2.6904      2.00000
    246      -2.6684      2.00000
    247      -2.6431      2.00000
    248      -2.6319      2.00000
    249      -2.6221      2.00000
    250      -2.5895      2.00000
    251      -2.5820      2.00000
    252      -2.5783      2.00000
    253      -2.5648      2.00000
    254      -2.5314      2.00000
    255      -2.5111      2.00000
    256      -2.4887      2.00000
    257      -2.4796      2.00000
    258      -2.4431      2.00000
    259      -2.4166      2.00000
    260      -2.3914      2.00000
    261      -2.3877      2.00000
    262      -2.3733      2.00000
    263      -2.3420      2.00000
    264      -2.3327      2.00000
    265      -2.2927      2.00000
    266      -2.2841      2.00000
    267      -2.2513      2.00000
    268      -2.2163      2.00000
    269      -2.2001      2.00000
    270      -2.1867      2.00000
    271      -2.1746      2.00000
    272      -2.1476      2.00000
    273      -2.1204      2.00000
    274      -2.0799      2.00000
    275      -2.0223      2.00000
    276      -1.9422      2.00000
    277      -1.6218      2.00000
    278      -1.4870      2.00000
    279      -1.2246      2.00000
    280      -1.1502      2.00000
    281      -1.0901      2.00000
    282      -1.0363      2.00000
    283      -1.0043      2.00000
    284      -0.9894      2.00000
    285      -0.9591      2.00000
    286      -0.8692      2.00000
    287      -0.8511      2.00000
    288      -0.8384      2.00000
    289      -0.8089      2.00000
    290      -0.7840      2.00000
    291      -0.7705      2.00000
    292      -0.7435      2.00000
    293      -0.7335      2.00000
    294      -0.7206      2.00000
    295      -0.6913      2.00000
    296      -0.6824      2.00000
    297      -0.6758      2.00000
    298      -0.6374      2.00000
    299      -0.6214      2.00000
    300      -0.6073      2.00000
    301      -0.5849      2.00000
    302      -0.5585      2.00000
    303      -0.5508      2.00000
    304      -0.5446      2.00000
    305      -0.5317      2.00000
    306      -0.4895      2.00000
    307      -0.4631      2.00000
    308      -0.4579      2.00000
    309      -0.4464      2.00000
    310      -0.4266      2.00000
    311      -0.4062      2.00000
    312      -0.3802      2.00000
    313      -0.3689      2.00000
    314      -0.3633      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3070      2.00000
    318      -0.3017      2.00000
    319      -0.2892      2.00000
    320      -0.2827      2.00000
    321      -0.2617      2.00000
    322      -0.2346      2.00000
    323      -0.2314      2.00000
    324      -0.2242      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1810      2.00000
    328      -0.1652      2.00000
    329      -0.1581      2.00000
    330      -0.1330      2.00000
    331      -0.1187      2.00000
    332      -0.1181      2.00000
    333      -0.0864      2.00000
    334      -0.0750      2.00000
    335      -0.0525      2.00000
    336      -0.0258      2.00000
    337       0.0002      2.00000
    338       0.0092      2.00000
    339       0.0305      2.00000
    340       0.0421      2.00000
    341       0.0607      2.00000
    342       0.0757      2.00000
    343       0.0851      2.00000
    344       0.1229      2.00000
    345       0.1518      2.00000
    346       0.1756      2.00000
    347       0.2040      2.00000
    348       0.2129      2.00000
    349       0.2270      2.00000
    350       0.2339      2.00000
    351       0.2578      2.00000
    352       0.2790      2.00000
    353       0.3028      2.00000
    354       0.3303      2.00000
    355       0.3455      2.00000
    356       0.3783      2.00000
    357       0.4105      2.00000
    358       0.4229      2.00000
    359       0.4607      2.00000
    360       0.4751      2.00000
    361       0.4904      2.00000
    362       0.5314      2.00000
    363       0.5475      2.00000
    364       0.5580      2.00000
    365       0.6519      2.00000
    366       0.6709      2.00000
    367       0.6817      2.00000
    368       0.7036      2.00000
    369       0.7214      2.00000
    370       0.7541      2.00000
    371       0.8326      2.00000
    372       0.8586      2.00000
    373       0.9068      2.00000
    374       0.9216      2.00000
    375       0.9743      2.00000
    376       1.0089      2.00000
    377       1.0110      2.00000
    378       1.0473      2.00000
    379       1.0538      2.00000
    380       1.0912      2.00000
    381       1.1061      2.00000
    382       1.1149      2.00000
    383       1.1576      2.00000
    384       1.1647      2.00000
    385       1.1914      2.00000
    386       1.2001      2.00000
    387       1.2199      2.00000
    388       1.2357      2.00000
    389       1.2523      2.00000
    390       1.2659      2.00000
    391       1.2729      2.00000
    392       1.2871      2.00000
    393       1.2907      2.00000
    394       1.3192      2.00000
    395       1.3375      2.00000
    396       1.3468      2.00000
    397       1.3682      2.00000
    398       1.3744      2.00000
    399       1.3983      2.00000
    400       1.4021      2.00000
    401       1.4143      2.00000
    402       1.4323      2.00000
    403       1.4428      2.00000
    404       1.4705      2.00000
    405       1.4733      2.00000
    406       1.4828      2.00000
    407       1.4985      2.00000
    408       1.5098      2.00000
    409       1.5132      2.00000
    410       1.5437      2.00000
    411       1.5522      2.00000
    412       1.5700      2.00000
    413       1.6005      2.00000
    414       1.6136      2.00000
    415       1.6148      2.00000
    416       1.6262      2.00000
    417       1.6499      2.00000
    418       1.6526      2.00000
    419       1.6940      2.00000
    420       1.6991      2.00000
    421       1.7152      2.00000
    422       1.7465      2.00000
    423       1.7662      2.00000
    424       1.7873      2.00000
    425       1.8015      2.00000
    426       1.8235      2.00000
    427       1.8305      2.00000
    428       1.8783      2.00000
    429       1.9337      2.00000
    430       1.9690      2.00000
    431       1.9917      2.00000
    432       2.0461      2.00000
    433       7.2513      0.00000
    434       7.9460      0.00000
    435       8.0100      0.00000
    436       8.0734      0.00000
    437       8.0802      0.00000
    438       8.1601      0.00000
    439       8.2362      0.00000
    440       8.3506      0.00000
    441       8.4064      0.00000
    442       8.4388      0.00000
    443       8.4754      0.00000
    444       8.5124      0.00000
    445       8.5726      0.00000
    446       8.5947      0.00000
    447       8.6117      0.00000
    448       8.6281      0.00000
    449       8.6643      0.00000
    450       8.6696      0.00000
    451       8.7159      0.00000
    452       8.7433      0.00000
    453       8.7675      0.00000
    454       8.8007      0.00000
    455       8.8165      0.00000
    456       8.8282      0.00000
    457       8.8632      0.00000
    458       8.8857      0.00000
    459       8.9066      0.00000
    460       8.9135      0.00000
    461       8.9509      0.00000
    462       8.9811      0.00000
    463       8.9973      0.00000
    464       9.0049      0.00000
    465       9.0323      0.00000
    466       9.0440      0.00000
    467       9.0728      0.00000
    468       9.0902      0.00000
    469       9.1100      0.00000
    470       9.1250      0.00000
    471       9.1480      0.00000
    472       9.1647      0.00000
    473       9.1777      0.00000
    474       9.2036      0.00000
    475       9.2190      0.00000
    476       9.2298      0.00000
    477       9.2375      0.00000
    478       9.2567      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3010      0.00000
    482       9.3145      0.00000
    483       9.3317      0.00000
    484       9.3390      0.00000
    485       9.3657      0.00000
    486       9.3720      0.00000
    487       9.3977      0.00000
    488       9.4031      0.00000
    489       9.4145      0.00000
    490       9.4213      0.00000
    491       9.4378      0.00000
    492       9.4418      0.00000
    493       9.4640      0.00000
    494       9.4790      0.00000
    495       9.4966      0.00000
    496       9.5107      0.00000
    497       9.5283      0.00000
    498       9.5358      0.00000
    499       9.5519      0.00000
    500       9.5664      0.00000
    501       9.5746      0.00000
    502       9.6013      0.00000
    503       9.6084      0.00000
    504       9.6147      0.00000
    505       9.6244      0.00000
    506       9.6379      0.00000
    507       9.6432      0.00000
    508       9.6599      0.00000
    509       9.6784      0.00000
    510       9.6859      0.00000
    511       9.7062      0.00000
    512       9.7118      0.00000
    513       9.7124      0.00000
    514       9.7331      0.00000
    515       9.7667      0.00000
    516       9.7824      0.00000
    517       9.8063      0.00000
    518       9.8209      0.00000
    519       9.8417      0.00000
    520       9.8512      0.00000
    521       9.8561      0.00000
    522       9.8816      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2145      2.00000
      4     -36.1578      2.00000
      5     -36.1507      2.00000
      6     -36.1460      2.00000
      7     -36.0982      2.00000
      8     -35.9532      2.00000
      9     -35.8954      2.00000
     10     -35.8852      2.00000
     11     -35.8584      2.00000
     12     -35.8231      2.00000
     13     -35.7716      2.00000
     14     -35.7579      2.00000
     15     -35.7471      2.00000
     16     -35.7346      2.00000
     17     -35.7236      2.00000
     18     -35.7211      2.00000
     19     -35.6921      2.00000
     20     -35.6841      2.00000
     21     -35.6546      2.00000
     22     -35.5382      2.00000
     23     -35.5374      2.00000
     24     -35.5282      2.00000
     25     -35.5154      2.00000
     26     -35.5007      2.00000
     27     -35.4963      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4214      2.00000
     31     -18.8228      2.00000
     32     -18.6496      2.00000
     33     -18.5997      2.00000
     34     -18.3736      2.00000
     35     -18.3557      2.00000
     36     -18.3245      2.00000
     37     -18.3076      2.00000
     38     -18.2613      2.00000
     39     -18.2260      2.00000
     40     -18.2071      2.00000
     41     -18.1151      2.00000
     42     -18.1031      2.00000
     43     -18.0385      2.00000
     44     -18.0291      2.00000
     45     -18.0165      2.00000
     46     -17.9933      2.00000
     47     -17.9834      2.00000
     48     -17.9142      2.00000
     49     -17.8496      2.00000
     50     -17.6543      2.00000
     51     -17.6286      2.00000
     52     -17.5718      2.00000
     53     -17.5245      2.00000
     54     -17.4877      2.00000
     55     -17.4687      2.00000
     56     -17.4325      2.00000
     57     -17.4199      2.00000
     58     -17.3933      2.00000
     59     -17.3555      2.00000
     60     -17.3300      2.00000
     61     -17.3123      2.00000
     62     -17.2996      2.00000
     63     -17.2676      2.00000
     64     -17.2209      2.00000
     65     -17.2186      2.00000
     66     -17.2117      2.00000
     67     -17.2064      2.00000
     68     -17.1925      2.00000
     69     -17.1827      2.00000
     70     -17.1691      2.00000
     71     -17.1630      2.00000
     72     -17.1318      2.00000
     73     -17.1206      2.00000
     74     -17.1011      2.00000
     75     -17.0782      2.00000
     76     -17.0707      2.00000
     77     -17.0562      2.00000
     78     -17.0452      2.00000
     79     -17.0372      2.00000
     80     -17.0263      2.00000
     81     -17.0140      2.00000
     82     -17.0084      2.00000
     83     -17.0002      2.00000
     84     -16.9859      2.00000
     85     -16.9746      2.00000
     86     -16.9693      2.00000
     87     -16.9653      2.00000
     88     -16.9602      2.00000
     89     -16.9525      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9116      2.00000
     93     -16.8940      2.00000
     94     -16.8858      2.00000
     95     -16.8779      2.00000
     96     -16.8652      2.00000
     97     -16.8551      2.00000
     98     -16.8443      2.00000
     99     -16.8426      2.00000
    100     -16.8257      2.00000
    101     -16.8214      2.00000
    102     -16.8127      2.00000
    103     -16.7909      2.00000
    104     -16.7895      2.00000
    105     -16.7842      2.00000
    106     -16.7758      2.00000
    107     -16.7670      2.00000
    108     -16.7546      2.00000
    109     -16.7471      2.00000
    110     -16.7381      2.00000
    111     -16.7349      2.00000
    112     -16.7216      2.00000
    113     -16.7087      2.00000
    114     -16.6962      2.00000
    115     -16.6941      2.00000
    116     -16.6882      2.00000
    117     -16.6795      2.00000
    118     -16.6594      2.00000
    119     -16.6445      2.00000
    120     -16.6348      2.00000
    121     -16.6264      2.00000
    122     -16.6138      2.00000
    123     -16.5935      2.00000
    124     -16.5930      2.00000
    125     -16.5765      2.00000
    126     -16.5685      2.00000
    127     -16.5642      2.00000
    128     -16.5526      2.00000
    129     -16.5465      2.00000
    130     -16.5367      2.00000
    131     -16.5275      2.00000
    132     -16.4895      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4297      2.00000
    136     -16.3991      2.00000
    137     -16.3956      2.00000
    138     -16.3613      2.00000
    139     -16.3347      2.00000
    140     -15.8650      2.00000
    141     -15.7598      2.00000
    142     -15.7279      2.00000
    143     -15.6885      2.00000
    144     -15.5974      2.00000
    145     -15.5611      2.00000
    146     -15.5355      2.00000
    147     -15.4950      2.00000
    148     -15.4399      2.00000
    149     -15.4072      2.00000
    150     -15.3926      2.00000
    151     -15.3824      2.00000
    152     -15.3750      2.00000
    153     -15.3481      2.00000
    154     -15.3285      2.00000
    155     -15.3161      2.00000
    156     -15.2859      2.00000
    157     -15.2676      2.00000
    158     -15.2388      2.00000
    159     -15.2211      2.00000
    160     -15.2139      2.00000
    161     -15.1985      2.00000
    162     -15.1950      2.00000
    163     -15.1837      2.00000
    164     -15.1780      2.00000
    165     -15.1737      2.00000
    166     -15.1619      2.00000
    167     -15.1568      2.00000
    168     -15.1356      2.00000
    169     -15.1091      2.00000
    170     -15.0956      2.00000
    171     -15.0762      2.00000
    172     -15.0683      2.00000
    173     -15.0475      2.00000
    174     -15.0399      2.00000
    175     -15.0266      2.00000
    176     -15.0040      2.00000
    177     -14.9980      2.00000
    178     -14.9893      2.00000
    179     -14.9751      2.00000
    180     -14.9589      2.00000
    181     -14.9336      2.00000
    182     -14.9226      2.00000
    183     -14.9110      2.00000
    184     -14.8919      2.00000
    185     -14.8876      2.00000
    186     -14.8657      2.00000
    187     -14.8549      2.00000
    188     -14.8400      2.00000
    189     -14.8304      2.00000
    190     -14.8208      2.00000
    191     -14.7897      2.00000
    192     -14.7641      2.00000
    193     -14.7570      2.00000
    194     -14.7374      2.00000
    195     -14.7239      2.00000
    196     -14.5570      2.00000
    197     -14.5287      2.00000
    198     -14.4519      2.00000
    199      -6.5176      2.00000
    200      -5.4216      2.00000
    201      -5.3075      2.00000
    202      -5.2876      2.00000
    203      -5.0862      2.00000
    204      -5.0731      2.00000
    205      -4.9868      2.00000
    206      -4.9631      2.00000
    207      -4.9580      2.00000
    208      -4.9368      2.00000
    209      -4.8805      2.00000
    210      -4.7984      2.00000
    211      -4.7887      2.00000
    212      -4.7485      2.00000
    213      -4.7033      2.00000
    214      -4.6739      2.00000
    215      -4.6631      2.00000
    216      -4.6012      2.00000
    217      -4.5338      2.00000
    218      -3.6594      2.00000
    219      -3.4798      2.00000
    220      -3.3998      2.00000
    221      -3.2734      2.00000
    222      -3.2477      2.00000
    223      -3.1937      2.00000
    224      -3.1383      2.00000
    225      -3.0887      2.00000
    226      -3.0654      2.00000
    227      -3.0474      2.00000
    228      -3.0059      2.00000
    229      -2.9839      2.00000
    230      -2.9719      2.00000
    231      -2.9646      2.00000
    232      -2.9560      2.00000
    233      -2.9187      2.00000
    234      -2.9089      2.00000
    235      -2.8598      2.00000
    236      -2.8247      2.00000
    237      -2.7984      2.00000
    238      -2.7898      2.00000
    239      -2.7652      2.00000
    240      -2.7354      2.00000
    241      -2.7271      2.00000
    242      -2.7201      2.00000
    243      -2.7096      2.00000
    244      -2.6981      2.00000
    245      -2.6896      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6212      2.00000
    249      -2.6157      2.00000
    250      -2.5870      2.00000
    251      -2.5719      2.00000
    252      -2.5674      2.00000
    253      -2.5524      2.00000
    254      -2.5361      2.00000
    255      -2.5102      2.00000
    256      -2.4918      2.00000
    257      -2.4751      2.00000
    258      -2.4440      2.00000
    259      -2.4178      2.00000
    260      -2.3889      2.00000
    261      -2.3835      2.00000
    262      -2.3713      2.00000
    263      -2.3425      2.00000
    264      -2.3273      2.00000
    265      -2.3067      2.00000
    266      -2.2801      2.00000
    267      -2.2506      2.00000
    268      -2.2170      2.00000
    269      -2.1965      2.00000
    270      -2.1845      2.00000
    271      -2.1752      2.00000
    272      -2.1431      2.00000
    273      -2.1218      2.00000
    274      -2.0828      2.00000
    275      -2.0192      2.00000
    276      -1.9439      2.00000
    277      -1.6217      2.00000
    278      -1.4458      2.00000
    279      -1.2250      2.00000
    280      -1.1646      2.00000
    281      -1.0980      2.00000
    282      -1.0661      2.00000
    283      -0.9986      2.00000
    284      -0.9875      2.00000
    285      -0.9595      2.00000
    286      -0.8737      2.00000
    287      -0.8527      2.00000
    288      -0.8429      2.00000
    289      -0.8023      2.00000
    290      -0.7893      2.00000
    291      -0.7683      2.00000
    292      -0.7449      2.00000
    293      -0.7390      2.00000
    294      -0.7246      2.00000
    295      -0.6893      2.00000
    296      -0.6739      2.00000
    297      -0.6584      2.00000
    298      -0.6416      2.00000
    299      -0.6322      2.00000
    300      -0.6209      2.00000
    301      -0.5996      2.00000
    302      -0.5605      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5382      2.00000
    306      -0.4923      2.00000
    307      -0.4772      2.00000
    308      -0.4506      2.00000
    309      -0.4484      2.00000
    310      -0.4216      2.00000
    311      -0.3907      2.00000
    312      -0.3846      2.00000
    313      -0.3797      2.00000
    314      -0.3630      2.00000
    315      -0.3398      2.00000
    316      -0.3229      2.00000
    317      -0.3071      2.00000
    318      -0.3012      2.00000
    319      -0.2845      2.00000
    320      -0.2789      2.00000
    321      -0.2685      2.00000
    322      -0.2411      2.00000
    323      -0.2361      2.00000
    324      -0.2258      2.00000
    325      -0.2139      2.00000
    326      -0.2039      2.00000
    327      -0.1809      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1189      2.00000
    332      -0.1145      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0423      2.00000
    336      -0.0157      2.00000
    337      -0.0066      2.00000
    338       0.0135      2.00000
    339       0.0202      2.00000
    340       0.0509      2.00000
    341       0.0644      2.00000
    342       0.0734      2.00000
    343       0.0782      2.00000
    344       0.1368      2.00000
    345       0.1542      2.00000
    346       0.1617      2.00000
    347       0.2031      2.00000
    348       0.2069      2.00000
    349       0.2292      2.00000
    350       0.2438      2.00000
    351       0.2541      2.00000
    352       0.2785      2.00000
    353       0.3042      2.00000
    354       0.3355      2.00000
    355       0.3419      2.00000
    356       0.3843      2.00000
    357       0.4042      2.00000
    358       0.4306      2.00000
    359       0.4500      2.00000
    360       0.4799      2.00000
    361       0.4918      2.00000
    362       0.5195      2.00000
    363       0.5513      2.00000
    364       0.5603      2.00000
    365       0.6531      2.00000
    366       0.6806      2.00000
    367       0.6985      2.00000
    368       0.7100      2.00000
    369       0.7255      2.00000
    370       0.7504      2.00000
    371       0.8293      2.00000
    372       0.8620      2.00000
    373       0.9076      2.00000
    374       0.9527      2.00000
    375       0.9529      2.00000
    376       0.9993      2.00000
    377       1.0071      2.00000
    378       1.0413      2.00000
    379       1.0578      2.00000
    380       1.0895      2.00000
    381       1.1028      2.00000
    382       1.1295      2.00000
    383       1.1407      2.00000
    384       1.1503      2.00000
    385       1.1791      2.00000
    386       1.2158      2.00000
    387       1.2178      2.00000
    388       1.2435      2.00000
    389       1.2470      2.00000
    390       1.2604      2.00000
    391       1.2643      2.00000
    392       1.2885      2.00000
    393       1.3040      2.00000
    394       1.3261      2.00000
    395       1.3344      2.00000
    396       1.3469      2.00000
    397       1.3731      2.00000
    398       1.3781      2.00000
    399       1.3863      2.00000
    400       1.4138      2.00000
    401       1.4177      2.00000
    402       1.4332      2.00000
    403       1.4449      2.00000
    404       1.4538      2.00000
    405       1.4694      2.00000
    406       1.4846      2.00000
    407       1.4956      2.00000
    408       1.5083      2.00000
    409       1.5205      2.00000
    410       1.5353      2.00000
    411       1.5556      2.00000
    412       1.5801      2.00000
    413       1.5922      2.00000
    414       1.6068      2.00000
    415       1.6222      2.00000
    416       1.6266      2.00000
    417       1.6475      2.00000
    418       1.6632      2.00000
    419       1.6871      2.00000
    420       1.7046      2.00000
    421       1.7211      2.00000
    422       1.7475      2.00000
    423       1.7629      2.00000
    424       1.7881      2.00000
    425       1.8039      2.00000
    426       1.8230      2.00000
    427       1.8327      2.00000
    428       1.8766      2.00000
    429       1.9338      2.00000
    430       1.9690      2.00000
    431       1.9895      2.00000
    432       2.0456      2.00000
    433       7.2585      0.00000
    434       7.8712      0.00000
    435       8.0161      0.00000
    436       8.0908      0.00000
    437       8.1073      0.00000
    438       8.1474      0.00000
    439       8.2919      0.00000
    440       8.3769      0.00000
    441       8.3890      0.00000
    442       8.4399      0.00000
    443       8.4638      0.00000
    444       8.5064      0.00000
    445       8.5351      0.00000
    446       8.5788      0.00000
    447       8.6318      0.00000
    448       8.6446      0.00000
    449       8.6810      0.00000
    450       8.7108      0.00000
    451       8.7418      0.00000
    452       8.7476      0.00000
    453       8.7570      0.00000
    454       8.7766      0.00000
    455       8.8203      0.00000
    456       8.8398      0.00000
    457       8.8700      0.00000
    458       8.8884      0.00000
    459       8.9169      0.00000
    460       8.9196      0.00000
    461       8.9393      0.00000
    462       8.9483      0.00000
    463       8.9896      0.00000
    464       9.0098      0.00000
    465       9.0358      0.00000
    466       9.0366      0.00000
    467       9.0602      0.00000
    468       9.0842      0.00000
    469       9.1071      0.00000
    470       9.1272      0.00000
    471       9.1399      0.00000
    472       9.1455      0.00000
    473       9.1640      0.00000
    474       9.1839      0.00000
    475       9.1964      0.00000
    476       9.2177      0.00000
    477       9.2300      0.00000
    478       9.2520      0.00000
    479       9.2738      0.00000
    480       9.2882      0.00000
    481       9.2982      0.00000
    482       9.3046      0.00000
    483       9.3266      0.00000
    484       9.3422      0.00000
    485       9.3575      0.00000
    486       9.3660      0.00000
    487       9.3818      0.00000
    488       9.3848      0.00000
    489       9.4035      0.00000
    490       9.4212      0.00000
    491       9.4378      0.00000
    492       9.4446      0.00000
    493       9.4668      0.00000
    494       9.4964      0.00000
    495       9.5047      0.00000
    496       9.5219      0.00000
    497       9.5275      0.00000
    498       9.5540      0.00000
    499       9.5553      0.00000
    500       9.5616      0.00000
    501       9.5756      0.00000
    502       9.5897      0.00000
    503       9.5968      0.00000
    504       9.6151      0.00000
    505       9.6261      0.00000
    506       9.6333      0.00000
    507       9.6391      0.00000
    508       9.6509      0.00000
    509       9.6701      0.00000
    510       9.6929      0.00000
    511       9.6933      0.00000
    512       9.7174      0.00000
    513       9.7242      0.00000
    514       9.7419      0.00000
    515       9.7581      0.00000
    516       9.7749      0.00000
    517       9.8151      0.00000
    518       9.8254      0.00000
    519       9.8436      0.00000
    520       9.8584      0.00000
    521       9.8617      0.00000
    522       9.8854      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4151      2.00000
      2     -36.2909      2.00000
      3     -36.2145      2.00000
      4     -36.1578      2.00000
      5     -36.1508      2.00000
      6     -36.1460      2.00000
      7     -36.0982      2.00000
      8     -35.9532      2.00000
      9     -35.8954      2.00000
     10     -35.8852      2.00000
     11     -35.8584      2.00000
     12     -35.8231      2.00000
     13     -35.7716      2.00000
     14     -35.7579      2.00000
     15     -35.7471      2.00000
     16     -35.7346      2.00000
     17     -35.7236      2.00000
     18     -35.7211      2.00000
     19     -35.6921      2.00000
     20     -35.6841      2.00000
     21     -35.6547      2.00000
     22     -35.5382      2.00000
     23     -35.5374      2.00000
     24     -35.5282      2.00000
     25     -35.5154      2.00000
     26     -35.5007      2.00000
     27     -35.4963      2.00000
     28     -35.4338      2.00000
     29     -35.4308      2.00000
     30     -35.4214      2.00000
     31     -18.7989      2.00000
     32     -18.6547      2.00000
     33     -18.6146      2.00000
     34     -18.3783      2.00000
     35     -18.3643      2.00000
     36     -18.3325      2.00000
     37     -18.2943      2.00000
     38     -18.2686      2.00000
     39     -18.2383      2.00000
     40     -18.2050      2.00000
     41     -18.1121      2.00000
     42     -18.1011      2.00000
     43     -18.0411      2.00000
     44     -18.0372      2.00000
     45     -18.0172      2.00000
     46     -17.9957      2.00000
     47     -17.9773      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6700      2.00000
     51     -17.5788      2.00000
     52     -17.5520      2.00000
     53     -17.5282      2.00000
     54     -17.5214      2.00000
     55     -17.4827      2.00000
     56     -17.4117      2.00000
     57     -17.3935      2.00000
     58     -17.3735      2.00000
     59     -17.3492      2.00000
     60     -17.3318      2.00000
     61     -17.3149      2.00000
     62     -17.3137      2.00000
     63     -17.2871      2.00000
     64     -17.2382      2.00000
     65     -17.2139      2.00000
     66     -17.2122      2.00000
     67     -17.2054      2.00000
     68     -17.1909      2.00000
     69     -17.1741      2.00000
     70     -17.1739      2.00000
     71     -17.1604      2.00000
     72     -17.1372      2.00000
     73     -17.1258      2.00000
     74     -17.1113      2.00000
     75     -17.0857      2.00000
     76     -17.0729      2.00000
     77     -17.0643      2.00000
     78     -17.0416      2.00000
     79     -17.0361      2.00000
     80     -17.0217      2.00000
     81     -17.0145      2.00000
     82     -17.0096      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9714      2.00000
     86     -16.9652      2.00000
     87     -16.9543      2.00000
     88     -16.9539      2.00000
     89     -16.9463      2.00000
     90     -16.9285      2.00000
     91     -16.9242      2.00000
     92     -16.9158      2.00000
     93     -16.9037      2.00000
     94     -16.8945      2.00000
     95     -16.8847      2.00000
     96     -16.8652      2.00000
     97     -16.8607      2.00000
     98     -16.8482      2.00000
     99     -16.8350      2.00000
    100     -16.8289      2.00000
    101     -16.8219      2.00000
    102     -16.8039      2.00000
    103     -16.7929      2.00000
    104     -16.7866      2.00000
    105     -16.7797      2.00000
    106     -16.7748      2.00000
    107     -16.7688      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7338      2.00000
    111     -16.7275      2.00000
    112     -16.7171      2.00000
    113     -16.7077      2.00000
    114     -16.6980      2.00000
    115     -16.6976      2.00000
    116     -16.6783      2.00000
    117     -16.6757      2.00000
    118     -16.6693      2.00000
    119     -16.6493      2.00000
    120     -16.6395      2.00000
    121     -16.6229      2.00000
    122     -16.6150      2.00000
    123     -16.5956      2.00000
    124     -16.5910      2.00000
    125     -16.5834      2.00000
    126     -16.5696      2.00000
    127     -16.5645      2.00000
    128     -16.5496      2.00000
    129     -16.5439      2.00000
    130     -16.5394      2.00000
    131     -16.5311      2.00000
    132     -16.4824      2.00000
    133     -16.4667      2.00000
    134     -16.4307      2.00000
    135     -16.4280      2.00000
    136     -16.3996      2.00000
    137     -16.3985      2.00000
    138     -16.3629      2.00000
    139     -16.3339      2.00000
    140     -15.8869      2.00000
    141     -15.7433      2.00000
    142     -15.7238      2.00000
    143     -15.6804      2.00000
    144     -15.5908      2.00000
    145     -15.5614      2.00000
    146     -15.5494      2.00000
    147     -15.4743      2.00000
    148     -15.4567      2.00000
    149     -15.4107      2.00000
    150     -15.4090      2.00000
    151     -15.3676      2.00000
    152     -15.3600      2.00000
    153     -15.3433      2.00000
    154     -15.3338      2.00000
    155     -15.3214      2.00000
    156     -15.2904      2.00000
    157     -15.2734      2.00000
    158     -15.2407      2.00000
    159     -15.2179      2.00000
    160     -15.2069      2.00000
    161     -15.2012      2.00000
    162     -15.1953      2.00000
    163     -15.1891      2.00000
    164     -15.1750      2.00000
    165     -15.1710      2.00000
    166     -15.1652      2.00000
    167     -15.1613      2.00000
    168     -15.1319      2.00000
    169     -15.1107      2.00000
    170     -15.0926      2.00000
    171     -15.0825      2.00000
    172     -15.0686      2.00000
    173     -15.0472      2.00000
    174     -15.0421      2.00000
    175     -15.0242      2.00000
    176     -15.0072      2.00000
    177     -14.9966      2.00000
    178     -14.9828      2.00000
    179     -14.9769      2.00000
    180     -14.9579      2.00000
    181     -14.9342      2.00000
    182     -14.9213      2.00000
    183     -14.9134      2.00000
    184     -14.8896      2.00000
    185     -14.8863      2.00000
    186     -14.8642      2.00000
    187     -14.8564      2.00000
    188     -14.8462      2.00000
    189     -14.8268      2.00000
    190     -14.8202      2.00000
    191     -14.7903      2.00000
    192     -14.7666      2.00000
    193     -14.7552      2.00000
    194     -14.7384      2.00000
    195     -14.7244      2.00000
    196     -14.5563      2.00000
    197     -14.5282      2.00000
    198     -14.4523      2.00000
    199      -6.5124      2.00000
    200      -5.4324      2.00000
    201      -5.3354      2.00000
    202      -5.2429      2.00000
    203      -5.0823      2.00000
    204      -5.0780      2.00000
    205      -4.9863      2.00000
    206      -4.9722      2.00000
    207      -4.9653      2.00000
    208      -4.9332      2.00000
    209      -4.8777      2.00000
    210      -4.7983      2.00000
    211      -4.7915      2.00000
    212      -4.7473      2.00000
    213      -4.7064      2.00000
    214      -4.6735      2.00000
    215      -4.6598      2.00000
    216      -4.5994      2.00000
    217      -4.5347      2.00000
    218      -3.6583      2.00000
    219      -3.4383      2.00000
    220      -3.3955      2.00000
    221      -3.2749      2.00000
    222      -3.2394      2.00000
    223      -3.1620      2.00000
    224      -3.1055      2.00000
    225      -3.1013      2.00000
    226      -3.0811      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9955      2.00000
    230      -2.9773      2.00000
    231      -2.9570      2.00000
    232      -2.9251      2.00000
    233      -2.9168      2.00000
    234      -2.9023      2.00000
    235      -2.8669      2.00000
    236      -2.8278      2.00000
    237      -2.8139      2.00000
    238      -2.7812      2.00000
    239      -2.7603      2.00000
    240      -2.7467      2.00000
    241      -2.7456      2.00000
    242      -2.7236      2.00000
    243      -2.7140      2.00000
    244      -2.7047      2.00000
    245      -2.6951      2.00000
    246      -2.6683      2.00000
    247      -2.6599      2.00000
    248      -2.6304      2.00000
    249      -2.6142      2.00000
    250      -2.5918      2.00000
    251      -2.5798      2.00000
    252      -2.5628      2.00000
    253      -2.5563      2.00000
    254      -2.5504      2.00000
    255      -2.5109      2.00000
    256      -2.4886      2.00000
    257      -2.4766      2.00000
    258      -2.4405      2.00000
    259      -2.4155      2.00000
    260      -2.3980      2.00000
    261      -2.3848      2.00000
    262      -2.3739      2.00000
    263      -2.3394      2.00000
    264      -2.3353      2.00000
    265      -2.2970      2.00000
    266      -2.2819      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2018      2.00000
    270      -2.1838      2.00000
    271      -2.1809      2.00000
    272      -2.1464      2.00000
    273      -2.1187      2.00000
    274      -2.0786      2.00000
    275      -2.0169      2.00000
    276      -1.9428      2.00000
    277      -1.6227      2.00000
    278      -1.5152      2.00000
    279      -1.2281      2.00000
    280      -1.1333      2.00000
    281      -1.0911      2.00000
    282      -1.0405      2.00000
    283      -0.9774      2.00000
    284      -0.9668      2.00000
    285      -0.9537      2.00000
    286      -0.9093      2.00000
    287      -0.8694      2.00000
    288      -0.8225      2.00000
    289      -0.8036      2.00000
    290      -0.7877      2.00000
    291      -0.7668      2.00000
    292      -0.7612      2.00000
    293      -0.7222      2.00000
    294      -0.7144      2.00000
    295      -0.6939      2.00000
    296      -0.6824      2.00000
    297      -0.6750      2.00000
    298      -0.6495      2.00000
    299      -0.6287      2.00000
    300      -0.6235      2.00000
    301      -0.6093      2.00000
    302      -0.5569      2.00000
    303      -0.5497      2.00000
    304      -0.5353      2.00000
    305      -0.5197      2.00000
    306      -0.4910      2.00000
    307      -0.4696      2.00000
    308      -0.4583      2.00000
    309      -0.4468      2.00000
    310      -0.4241      2.00000
    311      -0.3815      2.00000
    312      -0.3802      2.00000
    313      -0.3758      2.00000
    314      -0.3588      2.00000
    315      -0.3483      2.00000
    316      -0.3212      2.00000
    317      -0.3104      2.00000
    318      -0.2965      2.00000
    319      -0.2883      2.00000
    320      -0.2765      2.00000
    321      -0.2651      2.00000
    322      -0.2501      2.00000
    323      -0.2392      2.00000
    324      -0.2251      2.00000
    325      -0.2148      2.00000
    326      -0.2081      2.00000
    327      -0.1791      2.00000
    328      -0.1658      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1234      2.00000
    332      -0.1120      2.00000
    333      -0.0872      2.00000
    334      -0.0632      2.00000
    335      -0.0604      2.00000
    336      -0.0124      2.00000
    337       0.0055      2.00000
    338       0.0105      2.00000
    339       0.0270      2.00000
    340       0.0482      2.00000
    341       0.0751      2.00000
    342       0.0815      2.00000
    343       0.0867      2.00000
    344       0.1195      2.00000
    345       0.1590      2.00000
    346       0.1677      2.00000
    347       0.1996      2.00000
    348       0.2134      2.00000
    349       0.2212      2.00000
    350       0.2414      2.00000
    351       0.2530      2.00000
    352       0.2792      2.00000
    353       0.3013      2.00000
    354       0.3359      2.00000
    355       0.3474      2.00000
    356       0.3845      2.00000
    357       0.4060      2.00000
    358       0.4236      2.00000
    359       0.4554      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5273      2.00000
    363       0.5512      2.00000
    364       0.5567      2.00000
    365       0.6501      2.00000
    366       0.6537      2.00000
    367       0.6803      2.00000
    368       0.7064      2.00000
    369       0.7232      2.00000
    370       0.8071      2.00000
    371       0.8237      2.00000
    372       0.8689      2.00000
    373       0.9091      2.00000
    374       0.9190      2.00000
    375       0.9549      2.00000
    376       0.9965      2.00000
    377       1.0235      2.00000
    378       1.0466      2.00000
    379       1.0535      2.00000
    380       1.0755      2.00000
    381       1.0879      2.00000
    382       1.1053      2.00000
    383       1.1460      2.00000
    384       1.1719      2.00000
    385       1.1955      2.00000
    386       1.2080      2.00000
    387       1.2239      2.00000
    388       1.2408      2.00000
    389       1.2481      2.00000
    390       1.2564      2.00000
    391       1.2727      2.00000
    392       1.2818      2.00000
    393       1.2929      2.00000
    394       1.3263      2.00000
    395       1.3395      2.00000
    396       1.3484      2.00000
    397       1.3743      2.00000
    398       1.3922      2.00000
    399       1.3963      2.00000
    400       1.4052      2.00000
    401       1.4170      2.00000
    402       1.4304      2.00000
    403       1.4332      2.00000
    404       1.4643      2.00000
    405       1.4724      2.00000
    406       1.4806      2.00000
    407       1.5093      2.00000
    408       1.5143      2.00000
    409       1.5218      2.00000
    410       1.5337      2.00000
    411       1.5566      2.00000
    412       1.5754      2.00000
    413       1.5986      2.00000
    414       1.6093      2.00000
    415       1.6164      2.00000
    416       1.6249      2.00000
    417       1.6462      2.00000
    418       1.6665      2.00000
    419       1.6922      2.00000
    420       1.6997      2.00000
    421       1.7148      2.00000
    422       1.7383      2.00000
    423       1.7668      2.00000
    424       1.7811      2.00000
    425       1.8054      2.00000
    426       1.8225      2.00000
    427       1.8395      2.00000
    428       1.8715      2.00000
    429       1.9340      2.00000
    430       1.9687      2.00000
    431       1.9918      2.00000
    432       2.0461      2.00000
    433       7.2146      0.00000
    434       7.9360      0.00000
    435       7.9921      0.00000
    436       8.0573      0.00000
    437       8.1224      0.00000
    438       8.1388      0.00000
    439       8.2752      0.00000
    440       8.3356      0.00000
    441       8.4053      0.00000
    442       8.4701      0.00000
    443       8.4861      0.00000
    444       8.5116      0.00000
    445       8.5634      0.00000
    446       8.5989      0.00000
    447       8.6103      0.00000
    448       8.6376      0.00000
    449       8.6656      0.00000
    450       8.6959      0.00000
    451       8.7151      0.00000
    452       8.7391      0.00000
    453       8.7711      0.00000
    454       8.7967      0.00000
    455       8.8261      0.00000
    456       8.8433      0.00000
    457       8.8539      0.00000
    458       8.8779      0.00000
    459       8.8994      0.00000
    460       8.9421      0.00000
    461       8.9581      0.00000
    462       8.9730      0.00000
    463       8.9956      0.00000
    464       9.0161      0.00000
    465       9.0302      0.00000
    466       9.0456      0.00000
    467       9.0549      0.00000
    468       9.0982      0.00000
    469       9.1146      0.00000
    470       9.1415      0.00000
    471       9.1527      0.00000
    472       9.1644      0.00000
    473       9.1865      0.00000
    474       9.1995      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2367      0.00000
    478       9.2416      0.00000
    479       9.2568      0.00000
    480       9.2647      0.00000
    481       9.2952      0.00000
    482       9.3110      0.00000
    483       9.3358      0.00000
    484       9.3444      0.00000
    485       9.3572      0.00000
    486       9.3677      0.00000
    487       9.3752      0.00000
    488       9.3869      0.00000
    489       9.4037      0.00000
    490       9.4089      0.00000
    491       9.4335      0.00000
    492       9.4368      0.00000
    493       9.4649      0.00000
    494       9.4774      0.00000
    495       9.4912      0.00000
    496       9.5216      0.00000
    497       9.5381      0.00000
    498       9.5510      0.00000
    499       9.5676      0.00000
    500       9.5746      0.00000
    501       9.5862      0.00000
    502       9.5978      0.00000
    503       9.6031      0.00000
    504       9.6146      0.00000
    505       9.6263      0.00000
    506       9.6484      0.00000
    507       9.6584      0.00000
    508       9.6627      0.00000
    509       9.6852      0.00000
    510       9.7004      0.00000
    511       9.7069      0.00000
    512       9.7168      0.00000
    513       9.7223      0.00000
    514       9.7401      0.00000
    515       9.7638      0.00000
    516       9.7801      0.00000
    517       9.7962      0.00000
    518       9.8077      0.00000
    519       9.8256      0.00000
    520       9.8525      0.00000
    521       9.8621      0.00000
    522       9.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.247   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.247   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.00268-16754.35653-15823.32369     4.33847     2.27086   -50.98197
  Hartree  5566.02606  5665.03990  6098.71485     3.86962     3.57429   -25.83250
  E(xc)   -4054.10063 -4053.41122 -4049.04548     0.14091    -0.23871    -0.09932
  Local   -1894.83983 -2175.87872 -3465.73058    -4.69120   -10.87717    71.97068
  n-local -2183.75646 -2182.89521 -2200.12476     0.11526     1.08394    -0.88837
  augment  1164.27094  1163.48597  1164.39264    -0.26535     0.14621     0.46578
  Kinetic 15142.04857 15124.40308 15062.33665    -5.80753     2.68678     5.23322
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.45056   -49.70924   -48.87689    -2.29983    -1.35380    -0.13248
  in kB     -47.37849   -48.60933   -47.79539    -2.24894    -1.32385    -0.12955
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.374E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   -.853E-04 -.339E-03 0.102E-03
   0.976E+02 0.574E+01 0.983E+02   -.117E+03 0.266E+01 -.125E+03   0.198E+02 -.840E+01 0.267E+02   0.134E-03 0.307E-03 -.222E-03
   0.107E+03 0.751E+01 0.915E+02   -.125E+03 0.276E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.163E-03 0.165E-03 0.551E-03
   -.890E+02 0.392E+01 -.989E+02   0.105E+03 -.152E+02 0.125E+03   -.165E+02 0.113E+02 -.262E+02   -.578E-04 -.398E-04 -.178E-03
   -.113E+03 0.347E+01 -.105E+03   0.132E+03 -.123E+02 0.133E+03   -.194E+02 0.882E+01 -.272E+02   0.229E-03 0.341E-03 0.568E-03
   -.904E+02 -.712E+00 -.995E+02   0.108E+03 -.991E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.637E-04 -.168E-03 -.297E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.953E+00 0.199E+02 0.265E+02   -.178E-03 0.316E-04 0.131E-03
   -.544E+02 0.758E+02 0.998E+02   0.575E+02 -.962E+02 -.127E+03   -.310E+01 0.205E+02 0.273E+02   -.181E-03 0.205E-03 -.203E-03
   -.654E+02 0.896E+02 0.846E+02   0.662E+02 -.110E+03 -.110E+03   -.752E+00 0.201E+02 0.250E+02   0.431E-03 -.482E-04 0.223E-03
   0.402E+02 -.743E+02 -.101E+03   -.391E+02 0.939E+02 0.128E+03   -.102E+01 -.196E+02 -.267E+02   -.671E-04 0.102E-03 -.181E-03
   0.677E+02 -.895E+02 -.103E+03   -.712E+02 0.110E+03 0.130E+03   0.346E+01 -.207E+02 -.275E+02   -.180E-03 0.998E-04 0.602E-03
   0.452E+02 -.744E+02 -.101E+03   -.448E+02 0.940E+02 0.128E+03   -.329E+00 -.197E+02 -.275E+02   -.257E-03 0.294E-05 0.828E-04
   -.417E+02 -.822E+02 0.102E+03   0.584E+02 0.919E+02 -.129E+03   -.168E+02 -.970E+01 0.270E+02   0.785E-04 -.110E-03 -.144E-03
   -.365E+02 -.837E+02 0.996E+02   0.532E+02 0.931E+02 -.127E+03   -.167E+02 -.945E+01 0.279E+02   -.185E-03 0.197E-03 0.150E-04
   -.437E+02 -.921E+02 0.105E+03   0.602E+02 0.100E+03 -.132E+03   -.165E+02 -.794E+01 0.267E+02   0.408E-04 -.302E-03 0.414E-03
   0.416E+02 0.699E+02 -.103E+03   -.587E+02 -.775E+02 0.130E+03   0.171E+02 0.757E+01 -.270E+02   0.448E-04 -.694E-04 -.120E-03
   0.560E+02 0.715E+02 -.976E+02   -.739E+02 -.777E+02 0.127E+03   0.179E+02 0.616E+01 -.291E+02   0.367E-03 0.565E-03 0.954E-03
   0.412E+02 0.756E+02 -.101E+03   -.584E+02 -.840E+02 0.129E+03   0.172E+02 0.834E+01 -.279E+02   0.947E-05 0.252E-03 -.223E-03
   -.912E+02 -.561E+01 0.101E+03   0.108E+03 -.366E+01 -.128E+03   -.172E+02 0.927E+01 0.274E+02   -.156E-04 -.153E-03 0.664E-04
   -.994E+02 -.137E+01 0.995E+02   0.115E+03 -.816E+01 -.128E+03   -.161E+02 0.952E+01 0.288E+02   -.823E-04 0.365E-03 -.840E-04
   -.909E+02 -.167E+01 0.104E+03   0.108E+03 -.794E+01 -.131E+03   -.167E+02 0.960E+01 0.266E+02   -.209E-03 -.147E-03 -.385E-03
   0.855E+02 0.116E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   -.416E-04 -.190E-03 0.232E-03
   0.910E+02 0.212E+01 -.920E+02   -.106E+03 0.849E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.296E-03 0.297E-03 -.152E-03
   0.841E+02 0.684E+01 -.101E+03   -.100E+03 0.298E+01 0.129E+03   0.160E+02 -.982E+01 -.283E+02   -.258E-04 0.187E-03 -.155E-04
   0.513E+02 -.781E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.991E-01 -.199E+02 0.272E+02   -.270E-03 -.140E-04 0.117E-04
   0.576E+02 -.833E+02 0.996E+02   -.576E+02 0.103E+03 -.128E+03   0.198E-01 -.196E+02 0.283E+02   0.183E-03 0.195E-04 0.797E-04
   0.499E+02 -.791E+02 0.103E+03   -.496E+02 0.987E+02 -.130E+03   -.249E+00 -.196E+02 0.265E+02   0.131E-03 0.224E-05 -.260E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.148E+01 0.194E+02 -.272E+02   -.199E-03 0.482E-04 0.490E-04
   -.524E+02 0.813E+02 -.840E+02   0.496E+02 -.101E+03 0.109E+03   0.282E+01 0.197E+02 -.253E+02   0.352E-03 -.137E-04 -.555E-04
   -.504E+02 0.777E+02 -.989E+02   0.496E+02 -.977E+02 0.127E+03   0.810E+00 0.200E+02 -.280E+02   -.193E-03 -.847E-04 -.356E-03
   0.434E+02 0.842E+02 0.998E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.623E-04 0.124E-03 0.221E-03
   0.531E+02 0.638E+02 0.110E+03   -.684E+02 -.733E+02 -.136E+03   0.153E+02 0.953E+01 0.260E+02   -.309E-03 -.302E-03 -.248E-03
   0.474E+02 0.820E+02 0.982E+02   -.647E+02 -.926E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   0.273E-03 -.310E-03 -.138E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.949E+01 -.268E+02   0.126E-03 0.143E-03 0.299E-03
   -.499E+02 -.807E+02 -.103E+03   0.680E+02 0.897E+02 0.129E+03   -.181E+02 -.896E+01 -.256E+02   0.353E-04 -.123E-03 -.350E-03
   -.422E+02 -.853E+02 -.980E+02   0.597E+02 0.973E+02 0.125E+03   -.175E+02 -.119E+02 -.273E+02   -.117E-03 0.448E-03 -.487E-03
   -.640E+02 -.238E+02 -.221E+01   0.898E+02 0.430E+02 0.267E+01   -.258E+02 -.192E+02 -.453E+00   0.127E-03 0.119E-03 0.167E-03
   -.731E+02 -.267E+02 -.127E+02   0.991E+02 0.456E+02 0.143E+02   -.260E+02 -.189E+02 -.156E+01   0.211E-03 -.276E-03 -.149E-03
   -.620E+02 -.251E+02 -.122E+01   0.880E+02 0.443E+02 0.191E+01   -.260E+02 -.192E+02 -.685E+00   0.242E-04 -.933E-04 0.116E-03
   0.618E+02 0.240E+02 0.235E+01   -.876E+02 -.430E+02 -.293E+01   0.258E+02 0.190E+02 0.582E+00   0.155E-03 0.261E-04 -.777E-04
   0.742E+02 0.186E+02 0.322E+00   -.977E+02 -.405E+02 -.772E+00   0.235E+02 0.219E+02 0.449E+00   0.450E-03 -.398E-03 0.252E-03
   0.655E+02 0.228E+02 0.444E+01   -.912E+02 -.418E+02 -.464E+01   0.257E+02 0.190E+02 0.203E+00   0.163E-03 0.772E-04 -.348E-03
   0.524E+02 -.418E+02 -.181E+01   -.819E+02 0.545E+02 0.200E+01   0.295E+02 -.127E+02 -.187E+00   -.708E-05 -.197E-03 0.798E-04
   0.536E+02 -.371E+02 -.527E+01   -.831E+02 0.506E+02 0.509E+01   0.295E+02 -.135E+02 0.172E+00   -.130E-03 -.197E-03 -.386E-03
   0.506E+02 -.524E+02 0.397E+00   -.799E+02 0.652E+02 0.249E+00   0.293E+02 -.129E+02 -.647E+00   0.183E-04 0.644E-04 0.194E-03
   -.525E+02 0.453E+02 0.130E+01   0.819E+02 -.581E+02 -.155E+01   -.294E+02 0.127E+02 0.246E+00   -.674E-04 -.145E-03 0.256E-04
   -.581E+02 0.244E+02 0.708E+01   0.888E+02 -.361E+02 -.774E+01   -.306E+02 0.117E+02 0.660E+00   -.202E-03 0.238E-03 0.259E-03
   -.525E+02 0.417E+02 0.355E+01   0.819E+02 -.546E+02 -.357E+01   -.294E+02 0.128E+02 0.206E-01   -.104E-03 -.168E-03 -.386E-03
   0.114E+02 0.667E+02 0.444E+01   -.769E+01 -.985E+02 -.485E+01   -.372E+01 0.319E+02 0.406E+00   -.253E-03 0.130E-03 0.690E-04
   0.124E+02 0.707E+02 0.435E+01   -.822E+01 -.102E+03 -.520E+01   -.422E+01 0.317E+02 0.849E+00   -.158E-03 -.929E-04 -.276E-03
   0.912E+01 0.709E+02 0.127E+02   -.547E+01 -.103E+03 -.134E+02   -.366E+01 0.321E+02 0.741E+00   -.213E-03 -.195E-04 0.196E-04
   -.973E+01 -.689E+02 -.668E+01   0.625E+01 0.101E+03 0.734E+01   0.348E+01 -.320E+02 -.657E+00   -.222E-03 0.135E-03 -.566E-04
   0.155E+02 -.552E+02 -.563E+01   -.231E+02 0.863E+02 0.589E+01   0.756E+01 -.312E+02 -.254E+00   0.190E-03 0.716E-04 0.287E-03
   -.114E+02 -.658E+02 -.406E+01   0.766E+01 0.975E+02 0.490E+01   0.371E+01 -.318E+02 -.833E+00   -.127E-03 0.688E-04 -.223E-03
   -.860E+02 0.133E+02 0.648E+01   0.115E+03 0.152E+01 -.764E+01   -.285E+02 -.148E+02 0.116E+01   0.276E-03 0.145E-04 0.393E-04
   -.845E+02 0.885E+01 0.165E+02   0.113E+03 0.646E+01 -.195E+02   -.282E+02 -.153E+02 0.292E+01   -.132E-03 0.441E-04 -.152E-03
   -.876E+02 0.177E+02 0.715E+01   0.116E+03 -.283E+01 -.800E+01   -.285E+02 -.149E+02 0.846E+00   0.460E-04 0.900E-04 0.700E-04
   0.865E+02 -.132E+02 -.428E+01   -.115E+03 -.149E+01 0.415E+01   0.286E+02 0.147E+02 0.130E+00   0.163E-03 0.288E-04 0.350E-04
   0.675E+02 0.103E+02 -.221E+02   -.937E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.250E+01   -.243E-03 0.239E-03 0.330E-03
   0.854E+02 -.122E+02 0.799E+00   -.114E+03 -.257E+01 -.668E+00   0.285E+02 0.148E+02 -.129E+00   0.230E-03 0.675E-04 -.245E-03
   0.316E+02 -.811E+02 0.509E+01   -.587E+02 0.983E+02 -.612E+01   0.270E+02 -.172E+02 0.104E+01   -.149E-04 -.778E-04 0.453E-04
   0.306E+02 -.801E+02 0.651E+01   -.577E+02 0.974E+02 -.880E+01   0.272E+02 -.173E+02 0.230E+01   0.130E-03 -.108E-03 -.855E-04
   0.325E+02 -.867E+02 0.450E+01   -.598E+02 0.104E+03 -.513E+01   0.273E+02 -.174E+02 0.622E+00   -.699E-04 0.932E-06 -.719E-04
   -.330E+02 0.818E+02 -.253E+01   0.601E+02 -.992E+02 0.214E+01   -.271E+02 0.174E+02 0.388E+00   0.160E-03 -.189E-03 -.268E-04
   -.564E+02 0.514E+02 -.163E+01   0.846E+02 -.648E+02 0.260E+01   -.283E+02 0.134E+02 -.970E+00   -.535E-04 -.130E-03 0.286E-03
   -.323E+02 0.801E+02 0.106E+01   0.594E+02 -.973E+02 -.102E+01   -.271E+02 0.172E+02 -.457E-01   -.981E-04 -.707E-05 -.183E-03
   0.547E+02 0.675E+02 -.340E+01   -.561E+02 -.995E+02 0.359E+01   0.140E+01 0.320E+02 -.195E+00   0.512E-04 0.282E-03 0.169E-03
   0.633E+02 0.686E+02 -.845E+01   -.655E+02 -.101E+03 0.849E+01   0.220E+01 0.321E+02 -.464E-01   -.106E-03 -.402E-03 -.274E-03
   0.522E+02 0.639E+02 -.126E+02   -.534E+02 -.959E+02 0.150E+02   0.123E+01 0.319E+02 -.234E+01   -.115E-04 -.392E-03 0.460E-03
   -.520E+02 -.672E+02 0.900E+01   0.534E+02 0.992E+02 -.110E+02   -.132E+01 -.320E+02 0.205E+01   -.656E-04 -.250E-04 0.261E-04
   -.405E+02 -.665E+02 0.268E+02   0.408E+02 0.985E+02 -.326E+02   -.316E+00 -.320E+02 0.582E+01   0.870E-04 -.821E-03 0.268E-04
   -.547E+02 -.687E+02 0.115E+02   0.561E+02 0.101E+03 -.130E+02   -.143E+01 -.321E+02 0.145E+01   0.283E-04 0.178E-03 -.526E-03
   -.243E-01 0.149E+00 0.309E+02   0.190E+00 0.356E+00 -.638E+02   -.167E+00 -.507E+00 0.329E+02   -.635E-05 -.176E-03 0.145E-03
   -.240E+01 -.880E+00 0.198E+02   0.392E+01 0.458E+01 -.528E+02   -.151E+01 -.369E+01 0.330E+02   0.265E-03 0.517E-03 0.149E-03
   0.232E+01 0.257E+01 0.515E+02   -.209E+01 -.176E+01 -.843E+02   -.223E+00 -.806E+00 0.328E+02   0.108E-03 0.169E-03 -.734E-03
   -.449E+00 0.225E+00 0.277E+02   0.805E+00 0.497E+00 -.606E+02   -.357E+00 -.722E+00 0.329E+02   0.543E-04 0.423E-04 -.243E-03
   0.394E+02 0.896E+02 0.189E+01   -.498E+02 -.118E+03 -.242E+02   0.104E+02 0.286E+02 0.223E+02   0.598E-04 0.512E-03 0.150E-02
   0.466E+00 -.974E-01 0.354E+02   -.327E+00 0.764E+00 -.683E+02   -.140E+00 -.669E+00 0.329E+02   0.310E-04 -.140E-03 -.140E-03
   0.107E+03 0.469E+02 0.421E+01   -.105E+03 -.477E+02 -.410E+01   -.191E+01 0.806E+00 -.107E+00   -.360E-03 -.100E-03 0.356E-03
   0.101E+03 0.347E+02 -.277E+02   -.987E+02 -.357E+02 0.263E+02   -.186E+01 0.998E+00 0.138E+01   0.120E-03 0.211E-03 0.530E-03
   0.115E+03 0.551E+02 0.200E+02   -.113E+03 -.558E+02 -.191E+02   -.185E+01 0.706E+00 -.887E+00   0.383E-03 0.162E-03 -.258E-03
   -.108E+03 -.482E+02 -.490E+01   0.106E+03 0.489E+02 0.446E+01   0.200E+01 -.754E+00 0.445E+00   -.787E-04 0.110E-04 -.644E-03
   -.122E+03 -.805E+02 -.940E+01   0.119E+03 0.793E+02 0.928E+01   0.315E+01 0.120E+01 0.110E+00   0.665E-03 0.281E-03 0.765E-03
   -.107E+03 -.454E+02 0.177E+02   0.105E+03 0.462E+02 -.171E+02   0.199E+01 -.801E+00 -.557E+00   -.423E-03 -.133E-03 -.202E-03
   -.962E+02 0.690E+02 0.471E+01   0.959E+02 -.669E+02 -.468E+01   0.336E+00 -.207E+01 -.289E-01   -.335E-03 0.111E-03 0.265E-03
   -.967E+02 0.672E+02 -.150E+02   0.965E+02 -.654E+02 0.141E+02   0.269E+00 -.186E+01 0.886E+00   0.109E-03 0.122E-03 -.472E-03
   -.977E+02 0.775E+02 0.268E+02   0.976E+02 -.755E+02 -.261E+02   0.137E+00 -.205E+01 -.726E+00   -.733E-04 0.887E-04 0.208E-03
   0.920E+02 -.699E+02 -.242E+01   -.917E+02 0.678E+02 0.221E+01   -.301E+00 0.212E+01 0.210E+00   -.242E-03 0.197E-03 0.884E-05
   0.108E+03 -.375E+02 -.374E+01   -.106E+03 0.356E+02 0.397E+01   -.221E+01 0.182E+01 -.239E+00   -.280E-03 0.297E-04 0.205E-03
   0.955E+02 -.695E+02 0.137E+02   -.952E+02 0.674E+02 -.132E+02   -.296E+00 0.212E+01 -.578E+00   -.139E-03 0.367E-05 -.770E-03
   -.117E+02 -.118E+03 0.612E+01   0.101E+02 0.116E+03 -.598E+01   0.163E+01 0.135E+01 -.137E+00   -.145E-03 -.822E-04 -.646E-04
   -.974E+01 -.118E+03 -.150E+02   0.830E+01 0.116E+03 0.144E+02   0.145E+01 0.144E+01 0.579E+00   0.356E-03 0.184E-03 -.499E-03
   -.671E+01 -.119E+03 0.353E+02   0.511E+01 0.118E+03 -.342E+02   0.160E+01 0.122E+01 -.105E+01   0.267E-03 -.908E-04 -.213E-03
   0.129E+02 0.113E+03 -.474E+01   -.113E+02 -.111E+03 0.435E+01   -.164E+01 -.129E+01 0.388E+00   0.489E-05 0.179E-03 0.495E-04
   -.571E+02 0.106E+03 -.770E+01   0.558E+02 -.103E+03 0.752E+01   0.128E+01 -.255E+01 0.180E+00   0.919E-03 -.210E-03 0.406E-03
   0.116E+02 0.117E+03 0.122E+02   -.996E+01 -.116E+03 -.117E+02   -.165E+01 -.129E+01 -.451E+00   -.153E-03 0.208E-05 -.322E-03
   0.668E+01 0.546E+01 -.711E+02   -.649E+01 -.535E+01 0.706E+02   -.194E+00 -.106E+00 0.538E+00   -.182E-04 -.319E-03 -.220E-03
   -.498E+01 -.181E+02 -.294E+02   0.472E+01 0.176E+02 0.303E+02   0.259E+00 0.499E+00 -.990E+00   -.381E-03 -.118E-03 0.116E-02
   0.279E+01 -.135E+01 -.449E+02   -.274E+01 0.130E+01 0.453E+02   -.482E-01 0.430E-01 -.439E+00   0.171E-04 -.435E-03 -.239E-03
   -.454E+00 0.782E+01 0.364E+02   0.565E+00 -.766E+01 -.372E+02   -.109E+00 -.158E+00 0.831E+00   -.208E-03 -.311E-03 -.190E-03
   0.595E+00 -.333E+01 0.640E+02   -.973E+00 0.353E+01 -.631E+02   0.377E+00 -.191E+00 -.846E+00   0.185E-03 0.438E-04 0.130E-02
   -.220E+01 -.406E+00 0.586E+02   0.216E+01 0.417E+00 -.584E+02   0.378E-01 -.108E-01 -.154E+00   0.369E-03 -.425E-03 -.136E-03
   0.352E+01 -.104E+01 -.599E+02   -.344E+01 0.101E+01 0.597E+02   -.847E-01 0.346E-01 0.164E+00   0.208E-03 -.402E-03 0.259E-03
   0.118E+02 -.147E+02 -.623E+02   -.120E+02 0.146E+02 0.616E+02   0.190E+00 0.176E+00 0.727E+00   -.113E-03 -.728E-04 -.455E-03
   0.435E+01 -.393E+01 -.380E+02   -.432E+01 0.390E+01 0.389E+02   -.292E-01 0.283E-01 -.827E+00   -.282E-03 -.293E-03 -.702E-03
   -.309E+01 0.368E+01 0.444E+02   0.307E+01 -.364E+01 -.448E+02   0.224E-01 -.495E-01 0.434E+00   -.414E-04 -.585E-03 0.248E-03
   -.143E+01 0.218E+02 0.320E+02   0.171E+01 -.217E+02 -.329E+02   -.283E+00 -.719E-01 0.908E+00   -.592E-03 -.732E-04 -.849E-03
   -.554E+01 -.237E+01 0.692E+02   0.538E+01 0.235E+01 -.687E+02   0.160E+00 0.164E-01 -.541E+00   0.303E-03 -.966E-04 -.311E-03
   0.101E+02 0.415E+02 0.221E+01   -.111E+02 -.408E+02 -.203E+01   0.102E+01 -.749E+00 -.181E+00   0.423E-03 0.588E-03 0.281E-03
   0.130E+02 0.396E+02 0.440E+01   -.139E+02 -.389E+02 -.453E+01   0.960E+00 -.676E+00 0.136E+00   -.206E-03 -.890E-05 -.190E-03
   0.837E+01 0.455E+02 0.358E+01   -.932E+01 -.447E+02 -.306E+01   0.947E+00 -.753E+00 -.532E+00   -.921E-05 0.136E-03 0.718E-03
   -.778E+01 -.424E+02 -.107E+01   0.876E+01 0.416E+02 0.880E+00   -.981E+00 0.808E+00 0.188E+00   0.262E-03 0.514E-03 0.283E-04
   -.171E+02 -.295E+02 -.707E+01   0.189E+02 0.285E+02 0.689E+01   -.183E+01 0.101E+01 0.182E+00   0.528E-04 0.193E-04 0.278E-03
   -.103E+02 -.405E+02 0.253E+01   0.113E+02 0.397E+02 -.212E+01   -.104E+01 0.795E+00 -.399E+00   0.275E-03 0.415E-03 -.506E-03
   -.410E+02 -.129E+02 0.170E+01   0.408E+02 0.116E+02 -.160E+01   0.158E+00 0.125E+01 -.102E+00   0.328E-03 0.515E-03 0.679E-04
   -.435E+02 -.174E+02 0.183E+01   0.432E+02 0.161E+02 -.233E+01   0.313E+00 0.134E+01 0.504E+00   0.129E-04 -.129E-05 0.127E-03
   -.439E+02 -.123E+02 0.779E+00   0.437E+02 0.113E+02 -.183E+00   0.261E+00 0.102E+01 -.595E+00   -.207E-03 0.975E-04 -.342E-03
   0.398E+02 0.132E+02 -.533E+00   -.396E+02 -.119E+02 0.565E+00   -.190E+00 -.127E+01 -.315E-01   0.379E-03 0.131E-03 -.141E-03
   0.452E+02 -.431E+01 -.174E+01   -.453E+02 0.639E+01 0.186E+01   0.968E-01 -.207E+01 -.128E+00   -.260E-03 0.217E-04 0.541E-03
   0.412E+02 0.130E+02 0.260E+01   -.410E+02 -.116E+02 -.221E+01   -.194E+00 -.135E+01 -.399E+00   0.228E-03 0.402E-03 0.304E-03
   0.312E+02 -.287E+02 0.758E-01   -.301E+02 0.292E+02 0.101E+00   -.114E+01 -.523E+00 -.179E+00   0.381E-03 0.627E-03 0.267E-03
   0.322E+02 -.294E+02 -.602E+01   -.313E+02 0.298E+02 0.569E+01   -.833E+00 -.380E+00 0.325E+00   -.362E-03 -.586E-03 -.249E-03
   0.289E+02 -.357E+02 0.244E+01   -.278E+02 0.362E+02 -.173E+01   -.115E+01 -.529E+00 -.712E+00   -.199E-03 -.580E-03 0.200E-03
   -.302E+02 0.280E+02 0.131E+01   0.290E+02 -.285E+02 -.149E+01   0.119E+01 0.543E+00 0.178E+00   0.200E-04 0.140E-03 0.145E-03
   -.159E+02 0.164E+02 0.123E+02   0.158E+02 -.165E+02 -.101E+02   0.113E+00 0.958E-01 -.222E+01   -.103E-02 -.159E-02 -.649E-04
   -.319E+02 0.279E+02 0.353E+01   0.307E+02 -.283E+02 -.313E+01   0.120E+01 0.442E+00 -.393E+00   0.174E-03 0.578E-03 -.259E-03
   0.638E+00 0.137E+01 -.748E+02   -.724E+00 -.152E+01 0.826E+02   0.867E-01 0.149E+00 -.786E+01   0.146E-04 0.143E-04 0.122E-04
   0.155E+01 -.932E+00 -.774E+02   -.127E+01 0.215E+01 0.854E+02   -.281E+00 -.122E+01 -.801E+01   0.610E-05 0.682E-04 -.478E-04
   0.183E+00 0.977E+00 -.749E+02   -.209E+00 -.112E+01 0.828E+02   0.241E-01 0.140E+00 -.785E+01   0.127E-04 -.248E-04 -.477E-04
   0.289E+00 0.906E+00 -.751E+02   -.329E+00 -.102E+01 0.830E+02   0.383E-01 0.107E+00 -.785E+01   0.577E-05 -.221E-04 0.433E-04
   -.783E+01 -.118E+02 0.234E+02   0.940E+01 0.158E+02 -.259E+02   -.157E+01 -.405E+01 0.259E+01   0.386E-04 0.255E-03 -.348E-04
   0.608E+00 0.189E+01 -.737E+02   -.660E+00 -.214E+01 0.816E+02   0.537E-01 0.243E+00 -.783E+01   0.102E-04 0.245E-05 0.142E-03
   0.299E+01 0.780E+01 -.753E+02   -.335E+01 -.866E+01 0.832E+02   0.372E+00 0.871E+00 -.786E+01   0.312E-04 0.759E-04 -.880E-04
 -----------------------------------------------------------------------------------------------
   -.694E+01 -.148E+02 -.141E+03   -.999E-13 0.496E-12 -.398E-12   0.695E+01 0.148E+02 0.141E+03   0.360E-03 0.219E-03 0.107E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82957      0.69462      0.43150        -0.003254     -0.003170      0.000617
      2.75091      0.64782      7.37404         0.000365      0.003045     -0.003010
      2.82962      0.68382     14.24596         0.001321      0.001574      0.001529
      1.89414      7.52697      6.37990        -0.001639      0.000556     -0.001921
      2.09941      7.58057     13.25303        -0.000816     -0.000486      0.000570
      1.90566      7.54518     20.20684         0.001106     -0.003364      0.000535
      7.56598      2.11824      0.44677        -0.000572     -0.002117      0.000353
      7.64752      2.09314      7.38417        -0.002681     -0.000620     -0.005418
      7.50227      2.13288     14.28452         0.004110      0.001409      0.002265
     -2.70292      6.12316      6.36479        -0.002066     -0.000723     -0.001989
     -2.90436      6.21530     13.21795        -0.001209      0.000895      0.000674
     -2.73431      6.13411     20.19034        -0.002685     -0.000307      0.000931
      3.94389      5.44101      0.41306        -0.000841     -0.004063     -0.002063
      3.93470      5.38292      7.32626         0.001730      0.005435     -0.001816
      3.91512      5.31700     14.17899        -0.002692     -0.004505      0.000116
      0.83059      2.92752      6.41003         0.000001     -0.001786      0.000210
      0.83148      2.91522     13.40804         0.006506      0.012674      0.011066
      0.83475      2.91116     20.23367        -0.000852      0.001913      0.002150
      1.91896      7.60109      3.88227        -0.001807     -0.001610      0.000303
      1.94018      7.55263     10.76978        -0.001458      0.002488      0.002478
      1.90406      7.58109     17.70430        -0.002675     -0.002516     -0.002794
      2.92955      0.72614      2.93302        -0.001846     -0.001591      0.002338
      3.00480      0.71769      9.87174        -0.000262      0.000933     -0.002084
      2.91365      0.67600     16.74789         0.003197     -0.000663     -0.002834
     -2.72784      6.15189      3.86353        -0.002437     -0.001734      0.000930
     -2.74894      6.16490     10.73973         0.000811      0.000088      0.001399
     -2.73372      6.14726     17.68809         0.001656      0.000351     -0.003223
      7.45259      2.15960      2.94508        -0.002148     -0.003176      0.002577
      7.36854      2.16261      9.86644         0.001834     -0.002289     -0.000346
      7.44136      2.14666     16.78293        -0.000779      0.000629     -0.002466
      0.82579      2.73528      3.91291         0.000194      0.001309      0.000558
      0.76433      2.43471     10.97497         0.001237     -0.000557      0.011110
      0.81395      2.77720     17.73847        -0.001871     -0.008553     -0.000105
      3.96168      5.43773      2.91512         0.000263     -0.000350      0.000964
      3.96691      5.38300      9.83386         0.000710      0.002437     -0.000616
      3.95671      5.50718     16.68846         0.000075      0.008664     -0.005804
     -0.84280      4.03233      1.70281        -0.002507     -0.002349      0.000678
     -0.82177      4.00101      8.68993         0.001802     -0.001141     -0.000855
     -0.87109      4.02695     15.53785         0.001187      0.000350      0.002500
      5.62621      4.25262      5.10225        -0.002675     -0.002629      0.000226
      5.69469      4.16833     11.98662         0.006353     -0.001455     -0.001108
      5.61330      4.25076     18.92532        -0.002007     -0.001305     -0.003258
      1.71332      5.53065      1.67749        -0.001197     -0.002463     -0.000660
      1.71374      5.53564      8.59742         0.001165      0.000002     -0.000436
      1.70866      5.50847     15.47639         0.001120      0.001370      0.000122
      3.06354      2.74349      5.14279         0.001769     -0.001645     -0.000108
      3.04943      2.66156     12.08325         0.000238      0.004727      0.000288
      3.06397      2.74042     18.95452        -0.000576     -0.002234      0.000801
     -0.85879      6.99797      1.65447        -0.001348     -0.002344     -0.000620
     -0.83175      6.99543      8.55816        -0.001718      0.003124     -0.000852
     -0.87633      6.96050     15.44254        -0.002003      0.000351     -0.003210
      5.66115      1.28952      5.16880        -0.002564      0.000660     -0.001407
      5.66013      1.24364     12.06616         0.000789     -0.001293      0.000746
      5.64081      1.27488     18.97990        -0.000183     -0.001725      0.001632
      5.03210      1.03598      1.61189        -0.001104     -0.001666     -0.001398
      5.01658      1.04782      8.44294         0.001589      0.000063      0.001221
      5.02618      0.99774     15.43073        -0.001631     -0.002475     -0.002878
     -0.25118      7.25716      5.12194         0.000276     -0.001131     -0.000064
     -0.12913      7.17573     12.13675         0.000008      0.001662     -0.000169
     -0.24926      7.23743     18.95346        -0.003627     -0.002521      0.002602
      6.15144      3.84230      1.62699        -0.002738     -0.001292     -0.000378
      6.16673      3.84006      8.48049         0.001174      0.000713      0.000982
      6.12457      3.84859     15.48565         0.002934     -0.001303     -0.000506
     -1.36475      4.42825      5.09905        -0.003792      0.001350      0.000033
     -1.36256      4.55325     12.07222         0.001008      0.003508     -0.000137
     -1.37658      4.43590     18.93421         0.000301     -0.002476     -0.000584
      3.15847      3.40995      1.67363        -0.000903     -0.004928      0.001182
      3.10317      3.37910      8.60880         0.002964     -0.000634     -0.001459
      3.15860      3.38869     15.57393         0.002022      0.004808      0.006715
      1.61647      4.86050      5.04059         0.000491     -0.001236      0.001398
      1.57899      4.72360     11.83991         0.002467      0.001209     -0.005241
      1.62912      4.86718     18.88549        -0.000630     -0.000817     -0.005583
      0.00543      0.00582      1.90402        -0.001531     -0.001818      0.000548
      4.75198      8.23723      8.79666         0.002717      0.005202     -0.007577
      4.77449      8.28321     15.71486         0.001916      0.001518     -0.005869
     -0.00274     -0.01025      5.36814        -0.000480      0.000387      0.001711
      9.64132      0.25106     12.08216        -0.000386      0.004671      0.017394
      0.00091      0.00444     19.16946        -0.001279     -0.002051      0.001167
      1.19940      2.07410      1.67203        -0.001362     -0.001740     -0.000224
      1.14718      2.03445      8.53207         0.003017      0.003409      0.001852
      1.21160      2.05962     15.58241         0.001888      0.002237      0.001175
      3.57364      6.19437      5.08640        -0.000317     -0.000093     -0.000628
      3.54431      6.06794     12.00118         0.001043      0.004060     -0.001770
      3.58443      6.19923     18.94443        -0.000932     -0.001717     -0.000765
      7.16440      0.00414      1.66141        -0.001484     -0.002338     -0.000577
      7.13865     -0.00823      8.51954         0.002365     -0.000170      0.000074
      7.16884     -0.00487     15.53140         0.000542     -0.000712     -0.000269
      2.38399      0.00184      5.09154        -0.000260     -0.001073     -0.000080
      2.64504     -0.02366     12.03425        -0.002021      0.001529     -0.000931
      2.39446     -0.00343     18.96332        -0.001636     -0.001080      0.000021
     -3.57904      6.20431      1.64931        -0.000910     -0.001825     -0.000913
     -3.58466      6.18868      8.49673        -0.000148      0.002029      0.000886
      5.96987      6.21127     15.50325         0.002406      0.000025     -0.001562
     -1.19830      2.06164      5.10409        -0.000229      0.000468     -0.000673
      7.93996      2.29601     12.06207        -0.004177      0.002024     -0.001832
     -1.19579      2.07509     18.97989        -0.000765     -0.001994      0.000719
      0.02198      5.48407      6.82280         0.000213     -0.000214      0.000154
      0.05007      5.40185     13.81969         0.002724     -0.000237     -0.000976
      0.01588      5.49279     20.69169        -0.000516     -0.004101     -0.000204
      4.74803      2.81989      6.79068         0.001755     -0.002145      0.000424
      4.72731      2.78138     13.80677        -0.000995      0.002932      0.000038
      4.76349      2.78468     20.66898        -0.001103     -0.000307     -0.000593
      4.79399      2.73419      3.38413        -0.001255     -0.002420     -0.000782
      4.75620      2.70509     10.24883         0.001465      0.001056      0.000001
      4.79754      2.70465     17.26587         0.001554     -0.004782      0.000646
     -0.01541      5.55454      3.36481        -0.000340     -0.002155     -0.000248
     -0.01237      5.60267     10.25876         0.000367      0.002098     -0.001341
     -0.01931      5.54021     17.23415        -0.002016      0.002739      0.000194
      3.67859      0.25656      1.65664        -0.000514     -0.003131     -0.003230
      3.67823      0.24920      8.54767         0.001177     -0.003711      0.004461
      3.67098      0.22162     15.47465         0.000238      0.003632     -0.002266
      1.10733      8.02787      5.13491        -0.000127     -0.006078      0.000381
      1.20180      7.99431     12.06018        -0.000809      0.002922     -0.003762
      1.10491      8.01631     18.96722        -0.000573      0.001271      0.002102
      7.50269      3.05997      1.68048         0.001671      0.000242     -0.002595
      7.50649      3.04987      8.59141        -0.001082      0.004644      0.000899
      7.47168      3.06221     15.53523        -0.001792     -0.002754      0.001611
     -2.71308      5.21696      5.10308         0.004283      0.001524      0.000184
     -2.75792      5.26861     12.00444         0.002613     -0.002970     -0.004516
     -2.72802      5.22015     18.93888        -0.001052     -0.002661     -0.001366
      3.15889      4.97254      1.67145        -0.002541      0.000017     -0.002178
      3.14276      4.94159      8.58733        -0.000627      0.005406      0.003642
      3.15451      4.94879     15.49199         0.003174      0.001396     -0.000028
      1.61676      3.30030      5.11969        -0.003076      0.001203     -0.001261
      1.59312      3.18739     12.09003         0.006592      0.003549     -0.006444
      1.62145      3.30712     18.95743         0.001868     -0.002525      0.001458
     -4.78974      8.24269      6.34591         0.000461      0.001996     -0.004434
      0.13228      0.42290     13.04699        -0.003766     -0.002317      0.007080
     -0.00234     -0.01368     20.14834        -0.001956     -0.003918      0.000933
      0.00055     -0.00807      2.88232        -0.001418     -0.002774     -0.001023
      0.41528      1.13183     11.59159         0.000307      0.005457      0.013556
      4.76755      8.25310     16.69445         0.001718     -0.000370     -0.009928
      4.70589      8.12886      9.76501         0.006423      0.013484      0.010139
 -----------------------------------------------------------------------------------
    total drift:                                0.005165     -0.007462      0.000886


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75181838 eV

  energy  without entropy=     -941.75181838  energy(sigma->0) =     -941.75181838
 
 d Force = 0.4094629E-03[ 0.388E-03, 0.431E-03]  d Energy = 0.4152455E-03-0.578E-05
 d Force =-0.1782579E-01[-0.175E-01,-0.182E-01]  d Ewald  =-0.1782526E-01-0.525E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.45056     -2.29983     -0.13248
     -2.29983    -49.70924     -1.35380
     -0.13248     -1.35380    -48.87689
  FORCES: max atom, RMS     0.018052    0.005099
  FORCE total and by dimension    0.058806    0.017394
  Stress total and by dimension   84.980556   49.709243
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.167E-03   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.6481
 eigenvalue spectrum of G is  0.5474  2.1985  2.1985


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61488.14 KBytes
  max/ min on nodes  :       5770.73       4783.80

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   10.01: real time   10.06


----------------------------------------- Iteration  116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) :-0.8032715E-05  (-0.1550961E-01)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8737273 magnetization 

 Broyden mixing:
  rms(total) = 0.79835E-02    rms(broyden)= 0.79316E-02
  rms(prec ) = 0.81339E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.82421324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10596679
  PAW double counting   =    101792.30839520  -101788.52637935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72435614
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75182644 eV

  energy without entropy =     -941.75182644  energy(sigma->0) =     -941.75182644


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3606426E-03  (-0.4023241E-03)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8737071 magnetization 

 Broyden mixing:
  rms(total) = 0.35870E-02    rms(broyden)= 0.35738E-02
  rms(prec ) = 0.37449E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9511
  0.9511

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.83134037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10645127
  PAW double counting   =    101792.83144456  -101789.04950626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71799657
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75218708 eV

  energy without entropy =     -941.75218708  energy(sigma->0) =     -941.75218708


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5021
 total energy-change (2. order) : 0.2534165E-04  (-0.1189542E-04)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8736988 magnetization 

 Broyden mixing:
  rms(total) = 0.22798E-02    rms(broyden)= 0.22783E-02
  rms(prec ) = 0.23899E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6643
  1.0384  2.2903

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.83233851
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10651175
  PAW double counting   =    101792.83432878  -101789.05240935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71701470
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75216174 eV

  energy without entropy =     -941.75216174  energy(sigma->0) =     -941.75216174


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4235
 total energy-change (2. order) : 0.4856818E-05  (-0.7747842E-05)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8737098 magnetization 

 Broyden mixing:
  rms(total) = 0.79993E-03    rms(broyden)= 0.79898E-03
  rms(prec ) = 0.84714E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3333
  2.2585  0.8706  0.8706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.83337907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10653071
  PAW double counting   =    101792.82986580  -101789.04781913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71611549
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75215688 eV

  energy without entropy =     -941.75215688  energy(sigma->0) =     -941.75215688


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.65: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.06: real time    1.07

 eigenvalue-minimisations  :  3329
 total energy-change (2. order) : 0.1881039E-05  (-0.4330718E-06)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8736951 magnetization 

 Broyden mixing:
  rms(total) = 0.44313E-03    rms(broyden)= 0.44308E-03
  rms(prec ) = 0.46785E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4261
  2.3019  0.9151  1.2437  1.2437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.83438025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10659176
  PAW double counting   =    101792.83854121  -101789.05648228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71518574
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75215500 eV

  energy without entropy =     -941.75215500  energy(sigma->0) =     -941.75215500


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  116(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  4128
 total energy-change (2. order) :-0.9074574E-07  (-0.7036086E-06)
 number of electron     864.0000021 magnetization 
 augmentation part      122.8736951 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.15964018
  -Hartree energ DENC   =    -17329.83524012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10663335
  PAW double counting   =    101792.85512699  -101789.07296097
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71447464
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75215509 eV

  energy without entropy =     -941.75215509  energy(sigma->0) =     -941.75215509


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2364       2 -71.5240       3 -71.6026       4 -71.3373       5 -71.8467
       6 -71.2622       7 -71.2309       8 -71.4962       9 -71.6629      10 -71.3216
      11 -71.7908      12 -71.2466      13 -71.2338      14 -71.5256      15 -71.6296
      16 -71.3451      17 -71.8310      18 -71.2713      19 -71.2861      20 -71.8237
      21 -71.3470      22 -71.2078      23 -71.6002      24 -71.4708      25 -71.3049
      26 -71.8167      27 -71.3340      28 -71.2165      29 -71.6576      30 -71.5061
      31 -71.2885      32 -72.2948      33 -71.3609      34 -71.2029      35 -71.6035
      36 -71.4619      37 -71.4486      38 -71.7988      39 -71.7727      40 -71.5467
      41 -72.1126      42 -71.5348      43 -71.4413      44 -71.7509      45 -71.7893
      46 -71.5568      47 -72.0725      48 -71.5413      49 -71.4529      50 -71.7815
      51 -71.7529      52 -71.5322      53 -72.1429      54 -71.5417      55 -71.4283
      56 -71.7449      57 -71.7351      58 -71.5085      59 -72.1737      60 -71.5129
      61 -71.4260      62 -71.7443      63 -71.7439      64 -71.5125      65 -72.1350
      66 -71.5022      67 -71.4254      68 -71.7613      69 -71.7487      70 -71.5232
      71 -72.1572      72 -71.5152      73 -70.9005      74 -71.2878      75 -71.2007
      76 -70.9967      77 -73.8349      78 -70.9711      79 -44.2966      80 -44.7677
      81 -44.5194      82 -44.4130      83 -45.3001      84 -44.4156      85 -44.3091
      86 -44.5945      87 -44.6090      88 -44.4047      89 -45.0057      90 -44.3753
      91 -44.3065      92 -44.5956      93 -44.6233      94 -44.3911      95 -45.1443
      96 -44.3704      97 -44.8459      98 -45.0340      99 -44.6461     100 -44.6971
     101 -45.0327     102 -44.5735     103 -44.6617     104 -45.1050     105 -44.7795
     106 -44.5646     107 -44.9712     108 -44.7404     109 -86.2660     110 -86.5939
     111 -86.5759     112 -86.3530     113 -86.9217     114 -86.3501     115 -86.2667
     116 -86.6084     117 -86.5975     118 -86.3547     119 -86.8868     120 -86.3420
     121 -86.2619     122 -86.5970     123 -86.5928     124 -86.3646     125 -87.0213
     126 -86.3564     127 -35.7324     128 -37.7428     129 -35.6800     130 -35.6270
     131 -36.4133     132 -35.8955     133 -36.1018
 
 
 
 E-fermi :   2.3140     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2913      2.00000
      3     -36.2144      2.00000
      4     -36.1570      2.00000
      5     -36.1506      2.00000
      6     -36.1465      2.00000
      7     -36.0981      2.00000
      8     -35.9533      2.00000
      9     -35.8952      2.00000
     10     -35.8858      2.00000
     11     -35.8584      2.00000
     12     -35.8234      2.00000
     13     -35.7713      2.00000
     14     -35.7580      2.00000
     15     -35.7469      2.00000
     16     -35.7347      2.00000
     17     -35.7236      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6842      2.00000
     21     -35.6540      2.00000
     22     -35.5383      2.00000
     23     -35.5372      2.00000
     24     -35.5280      2.00000
     25     -35.5151      2.00000
     26     -35.5009      2.00000
     27     -35.4964      2.00000
     28     -35.4339      2.00000
     29     -35.4309      2.00000
     30     -35.4213      2.00000
     31     -18.7913      2.00000
     32     -18.6434      2.00000
     33     -18.6116      2.00000
     34     -18.4074      2.00000
     35     -18.3531      2.00000
     36     -18.3155      2.00000
     37     -18.3044      2.00000
     38     -18.2821      2.00000
     39     -18.2389      2.00000
     40     -18.2247      2.00000
     41     -18.0914      2.00000
     42     -18.0785      2.00000
     43     -18.0400      2.00000
     44     -18.0358      2.00000
     45     -18.0209      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8838      2.00000
     49     -17.8823      2.00000
     50     -17.7012      2.00000
     51     -17.6137      2.00000
     52     -17.5699      2.00000
     53     -17.5329      2.00000
     54     -17.5002      2.00000
     55     -17.4596      2.00000
     56     -17.4370      2.00000
     57     -17.4181      2.00000
     58     -17.3650      2.00000
     59     -17.3538      2.00000
     60     -17.3461      2.00000
     61     -17.3001      2.00000
     62     -17.2891      2.00000
     63     -17.2799      2.00000
     64     -17.2640      2.00000
     65     -17.2300      2.00000
     66     -17.1957      2.00000
     67     -17.1885      2.00000
     68     -17.1830      2.00000
     69     -17.1752      2.00000
     70     -17.1694      2.00000
     71     -17.1544      2.00000
     72     -17.1327      2.00000
     73     -17.1076      2.00000
     74     -17.0963      2.00000
     75     -17.0755      2.00000
     76     -17.0593      2.00000
     77     -17.0563      2.00000
     78     -17.0499      2.00000
     79     -17.0491      2.00000
     80     -17.0354      2.00000
     81     -17.0077      2.00000
     82     -17.0037      2.00000
     83     -16.9986      2.00000
     84     -16.9914      2.00000
     85     -16.9736      2.00000
     86     -16.9678      2.00000
     87     -16.9521      2.00000
     88     -16.9498      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9090      2.00000
     92     -16.9017      2.00000
     93     -16.8894      2.00000
     94     -16.8854      2.00000
     95     -16.8811      2.00000
     96     -16.8780      2.00000
     97     -16.8640      2.00000
     98     -16.8474      2.00000
     99     -16.8343      2.00000
    100     -16.8267      2.00000
    101     -16.8227      2.00000
    102     -16.8200      2.00000
    103     -16.8175      2.00000
    104     -16.7883      2.00000
    105     -16.7762      2.00000
    106     -16.7695      2.00000
    107     -16.7629      2.00000
    108     -16.7579      2.00000
    109     -16.7555      2.00000
    110     -16.7306      2.00000
    111     -16.7218      2.00000
    112     -16.7078      2.00000
    113     -16.6922      2.00000
    114     -16.6894      2.00000
    115     -16.6877      2.00000
    116     -16.6778      2.00000
    117     -16.6717      2.00000
    118     -16.6656      2.00000
    119     -16.6626      2.00000
    120     -16.6534      2.00000
    121     -16.6362      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5728      2.00000
    126     -16.5641      2.00000
    127     -16.5557      2.00000
    128     -16.5523      2.00000
    129     -16.5489      2.00000
    130     -16.5395      2.00000
    131     -16.5371      2.00000
    132     -16.4619      2.00000
    133     -16.4576      2.00000
    134     -16.4421      2.00000
    135     -16.4305      2.00000
    136     -16.4249      2.00000
    137     -16.3968      2.00000
    138     -16.3419      2.00000
    139     -16.3404      2.00000
    140     -15.8838      2.00000
    141     -15.7446      2.00000
    142     -15.7388      2.00000
    143     -15.7135      2.00000
    144     -15.5902      2.00000
    145     -15.5685      2.00000
    146     -15.5336      2.00000
    147     -15.4669      2.00000
    148     -15.4335      2.00000
    149     -15.4069      2.00000
    150     -15.3860      2.00000
    151     -15.3775      2.00000
    152     -15.3675      2.00000
    153     -15.3642      2.00000
    154     -15.3508      2.00000
    155     -15.3060      2.00000
    156     -15.2730      2.00000
    157     -15.2685      2.00000
    158     -15.2261      2.00000
    159     -15.2174      2.00000
    160     -15.2101      2.00000
    161     -15.2028      2.00000
    162     -15.1916      2.00000
    163     -15.1801      2.00000
    164     -15.1760      2.00000
    165     -15.1578      2.00000
    166     -15.1523      2.00000
    167     -15.1452      2.00000
    168     -15.1309      2.00000
    169     -15.1268      2.00000
    170     -15.0927      2.00000
    171     -15.0836      2.00000
    172     -15.0692      2.00000
    173     -15.0584      2.00000
    174     -15.0558      2.00000
    175     -15.0253      2.00000
    176     -14.9784      2.00000
    177     -14.9723      2.00000
    178     -14.9678      2.00000
    179     -14.9575      2.00000
    180     -14.9519      2.00000
    181     -14.9478      2.00000
    182     -14.9346      2.00000
    183     -14.9308      2.00000
    184     -14.9261      2.00000
    185     -14.8912      2.00000
    186     -14.8537      2.00000
    187     -14.8485      2.00000
    188     -14.8384      2.00000
    189     -14.8350      2.00000
    190     -14.8336      2.00000
    191     -14.8120      2.00000
    192     -14.7572      2.00000
    193     -14.7540      2.00000
    194     -14.7466      2.00000
    195     -14.7422      2.00000
    196     -14.5689      2.00000
    197     -14.5390      2.00000
    198     -14.4488      2.00000
    199      -6.5130      2.00000
    200      -5.5326      2.00000
    201      -5.2667      2.00000
    202      -5.2261      2.00000
    203      -5.1543      2.00000
    204      -5.1229      2.00000
    205      -4.9764      2.00000
    206      -4.9535      2.00000
    207      -4.9393      2.00000
    208      -4.9248      2.00000
    209      -4.9134      2.00000
    210      -4.8146      2.00000
    211      -4.7352      2.00000
    212      -4.7286      2.00000
    213      -4.6806      2.00000
    214      -4.6714      2.00000
    215      -4.6427      2.00000
    216      -4.5871      2.00000
    217      -4.5866      2.00000
    218      -3.5815      2.00000
    219      -3.3854      2.00000
    220      -3.3301      2.00000
    221      -3.2348      2.00000
    222      -3.1864      2.00000
    223      -3.0922      2.00000
    224      -3.0847      2.00000
    225      -3.0663      2.00000
    226      -3.0435      2.00000
    227      -3.0235      2.00000
    228      -3.0169      2.00000
    229      -2.9825      2.00000
    230      -2.9315      2.00000
    231      -2.9186      2.00000
    232      -2.8917      2.00000
    233      -2.8762      2.00000
    234      -2.8421      2.00000
    235      -2.8314      2.00000
    236      -2.8288      2.00000
    237      -2.8147      2.00000
    238      -2.8121      2.00000
    239      -2.7893      2.00000
    240      -2.7649      2.00000
    241      -2.7499      2.00000
    242      -2.7447      2.00000
    243      -2.7247      2.00000
    244      -2.7122      2.00000
    245      -2.6623      2.00000
    246      -2.6615      2.00000
    247      -2.6405      2.00000
    248      -2.6332      2.00000
    249      -2.6207      2.00000
    250      -2.6134      2.00000
    251      -2.5993      2.00000
    252      -2.5580      2.00000
    253      -2.5493      2.00000
    254      -2.5288      2.00000
    255      -2.5259      2.00000
    256      -2.5209      2.00000
    257      -2.4711      2.00000
    258      -2.4592      2.00000
    259      -2.4403      2.00000
    260      -2.4366      2.00000
    261      -2.3603      2.00000
    262      -2.3549      2.00000
    263      -2.3487      2.00000
    264      -2.3410      2.00000
    265      -2.3320      2.00000
    266      -2.3185      2.00000
    267      -2.2943      2.00000
    268      -2.2929      2.00000
    269      -2.2904      2.00000
    270      -2.2130      2.00000
    271      -2.1931      2.00000
    272      -2.1902      2.00000
    273      -2.1656      2.00000
    274      -2.1642      2.00000
    275      -2.0868      2.00000
    276      -1.9403      2.00000
    277      -1.6290      2.00000
    278      -1.4547      2.00000
    279      -1.3574      2.00000
    280      -1.2844      2.00000
    281      -1.1415      2.00000
    282      -1.0568      2.00000
    283      -1.0432      2.00000
    284      -0.9988      2.00000
    285      -0.9462      2.00000
    286      -0.8993      2.00000
    287      -0.8950      2.00000
    288      -0.8650      2.00000
    289      -0.8407      2.00000
    290      -0.8251      2.00000
    291      -0.7993      2.00000
    292      -0.7480      2.00000
    293      -0.7262      2.00000
    294      -0.7120      2.00000
    295      -0.7001      2.00000
    296      -0.6762      2.00000
    297      -0.6322      2.00000
    298      -0.6195      2.00000
    299      -0.6062      2.00000
    300      -0.6006      2.00000
    301      -0.5785      2.00000
    302      -0.5744      2.00000
    303      -0.5377      2.00000
    304      -0.5236      2.00000
    305      -0.5175      2.00000
    306      -0.5148      2.00000
    307      -0.4557      2.00000
    308      -0.4444      2.00000
    309      -0.4298      2.00000
    310      -0.4194      2.00000
    311      -0.4062      2.00000
    312      -0.4023      2.00000
    313      -0.3942      2.00000
    314      -0.3840      2.00000
    315      -0.3778      2.00000
    316      -0.3553      2.00000
    317      -0.3070      2.00000
    318      -0.2937      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2505      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2340      2.00000
    325      -0.1810      2.00000
    326      -0.1780      2.00000
    327      -0.1706      2.00000
    328      -0.1277      2.00000
    329      -0.1175      2.00000
    330      -0.1129      2.00000
    331      -0.1063      2.00000
    332      -0.1016      2.00000
    333      -0.0895      2.00000
    334      -0.0836      2.00000
    335      -0.0343      2.00000
    336      -0.0146      2.00000
    337      -0.0032      2.00000
    338       0.0094      2.00000
    339       0.0948      2.00000
    340       0.1053      2.00000
    341       0.1110      2.00000
    342       0.1241      2.00000
    343       0.1410      2.00000
    344       0.1573      2.00000
    345       0.1965      2.00000
    346       0.2000      2.00000
    347       0.2158      2.00000
    348       0.2232      2.00000
    349       0.2498      2.00000
    350       0.2565      2.00000
    351       0.2664      2.00000
    352       0.2913      2.00000
    353       0.3003      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3759      2.00000
    357       0.3977      2.00000
    358       0.4021      2.00000
    359       0.4156      2.00000
    360       0.4294      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5164      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6488      2.00000
    367       0.6505      2.00000
    368       0.7282      2.00000
    369       0.7771      2.00000
    370       0.8168      2.00000
    371       0.8454      2.00000
    372       0.8802      2.00000
    373       0.8889      2.00000
    374       0.9097      2.00000
    375       0.9516      2.00000
    376       0.9813      2.00000
    377       0.9882      2.00000
    378       1.0070      2.00000
    379       1.0326      2.00000
    380       1.0710      2.00000
    381       1.0967      2.00000
    382       1.1176      2.00000
    383       1.1347      2.00000
    384       1.1411      2.00000
    385       1.1579      2.00000
    386       1.1633      2.00000
    387       1.2163      2.00000
    388       1.2234      2.00000
    389       1.2343      2.00000
    390       1.2435      2.00000
    391       1.2593      2.00000
    392       1.2681      2.00000
    393       1.2765      2.00000
    394       1.2826      2.00000
    395       1.3276      2.00000
    396       1.3378      2.00000
    397       1.3785      2.00000
    398       1.3926      2.00000
    399       1.4231      2.00000
    400       1.4392      2.00000
    401       1.4464      2.00000
    402       1.4574      2.00000
    403       1.4634      2.00000
    404       1.4689      2.00000
    405       1.4797      2.00000
    406       1.4983      2.00000
    407       1.5051      2.00000
    408       1.5391      2.00000
    409       1.5518      2.00000
    410       1.5576      2.00000
    411       1.5768      2.00000
    412       1.5824      2.00000
    413       1.6010      2.00000
    414       1.6098      2.00000
    415       1.6494      2.00000
    416       1.6511      2.00000
    417       1.6638      2.00000
    418       1.6896      2.00000
    419       1.7152      2.00000
    420       1.7446      2.00000
    421       1.7510      2.00000
    422       1.7858      2.00000
    423       1.8074      2.00000
    424       1.8114      2.00000
    425       1.8346      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9159      2.00000
    429       1.9243      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0127      2.00000
    433       6.8253      0.00000
    434       7.6250      0.00000
    435       7.7340      0.00000
    436       8.0542      0.00000
    437       8.1455      0.00000
    438       8.1934      0.00000
    439       8.2236      0.00000
    440       8.4047      0.00000
    441       8.4551      0.00000
    442       8.5015      0.00000
    443       8.5264      0.00000
    444       8.5579      0.00000
    445       8.5682      0.00000
    446       8.5745      0.00000
    447       8.6105      0.00000
    448       8.6638      0.00000
    449       8.6783      0.00000
    450       8.7063      0.00000
    451       8.7128      0.00000
    452       8.7497      0.00000
    453       8.7663      0.00000
    454       8.7732      0.00000
    455       8.8382      0.00000
    456       8.8434      0.00000
    457       8.8581      0.00000
    458       8.8628      0.00000
    459       8.9021      0.00000
    460       8.9306      0.00000
    461       8.9385      0.00000
    462       8.9515      0.00000
    463       8.9603      0.00000
    464       8.9782      0.00000
    465       8.9859      0.00000
    466       8.9986      0.00000
    467       9.0427      0.00000
    468       9.0743      0.00000
    469       9.1151      0.00000
    470       9.1245      0.00000
    471       9.1413      0.00000
    472       9.1704      0.00000
    473       9.1812      0.00000
    474       9.2048      0.00000
    475       9.2204      0.00000
    476       9.2367      0.00000
    477       9.2671      0.00000
    478       9.2745      0.00000
    479       9.2891      0.00000
    480       9.3090      0.00000
    481       9.3143      0.00000
    482       9.3212      0.00000
    483       9.3318      0.00000
    484       9.3504      0.00000
    485       9.3658      0.00000
    486       9.3880      0.00000
    487       9.4009      0.00000
    488       9.4246      0.00000
    489       9.4451      0.00000
    490       9.4540      0.00000
    491       9.4632      0.00000
    492       9.4786      0.00000
    493       9.4905      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5226      0.00000
    497       9.5352      0.00000
    498       9.5511      0.00000
    499       9.5817      0.00000
    500       9.5905      0.00000
    501       9.6007      0.00000
    502       9.6265      0.00000
    503       9.6286      0.00000
    504       9.6523      0.00000
    505       9.6648      0.00000
    506       9.6782      0.00000
    507       9.6831      0.00000
    508       9.6963      0.00000
    509       9.7092      0.00000
    510       9.7276      0.00000
    511       9.7369      0.00000
    512       9.7486      0.00000
    513       9.7627      0.00000
    514       9.7812      0.00000
    515       9.8019      0.00000
    516       9.8070      0.00000
    517       9.8158      0.00000
    518       9.8375      0.00000
    519       9.8568      0.00000
    520       9.8618      0.00000
    521       9.8784      0.00000
    522       9.8883      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2912      2.00000
      3     -36.2144      2.00000
      4     -36.1570      2.00000
      5     -36.1506      2.00000
      6     -36.1465      2.00000
      7     -36.0981      2.00000
      8     -35.9533      2.00000
      9     -35.8952      2.00000
     10     -35.8858      2.00000
     11     -35.8584      2.00000
     12     -35.8234      2.00000
     13     -35.7713      2.00000
     14     -35.7580      2.00000
     15     -35.7469      2.00000
     16     -35.7346      2.00000
     17     -35.7237      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6842      2.00000
     21     -35.6540      2.00000
     22     -35.5383      2.00000
     23     -35.5372      2.00000
     24     -35.5280      2.00000
     25     -35.5151      2.00000
     26     -35.5009      2.00000
     27     -35.4964      2.00000
     28     -35.4339      2.00000
     29     -35.4308      2.00000
     30     -35.4213      2.00000
     31     -18.8149      2.00000
     32     -18.6934      2.00000
     33     -18.5591      2.00000
     34     -18.3714      2.00000
     35     -18.3589      2.00000
     36     -18.3237      2.00000
     37     -18.3155      2.00000
     38     -18.2526      2.00000
     39     -18.2389      2.00000
     40     -18.1952      2.00000
     41     -18.1109      2.00000
     42     -18.1043      2.00000
     43     -18.0453      2.00000
     44     -18.0319      2.00000
     45     -18.0090      2.00000
     46     -17.9923      2.00000
     47     -17.9809      2.00000
     48     -17.9118      2.00000
     49     -17.8510      2.00000
     50     -17.6755      2.00000
     51     -17.6438      2.00000
     52     -17.5397      2.00000
     53     -17.5259      2.00000
     54     -17.5064      2.00000
     55     -17.4785      2.00000
     56     -17.4524      2.00000
     57     -17.3908      2.00000
     58     -17.3714      2.00000
     59     -17.3365      2.00000
     60     -17.3275      2.00000
     61     -17.3155      2.00000
     62     -17.3049      2.00000
     63     -17.2876      2.00000
     64     -17.2312      2.00000
     65     -17.2145      2.00000
     66     -17.2063      2.00000
     67     -17.2010      2.00000
     68     -17.1849      2.00000
     69     -17.1782      2.00000
     70     -17.1663      2.00000
     71     -17.1535      2.00000
     72     -17.1455      2.00000
     73     -17.1216      2.00000
     74     -17.1106      2.00000
     75     -17.0815      2.00000
     76     -17.0697      2.00000
     77     -17.0643      2.00000
     78     -17.0409      2.00000
     79     -17.0387      2.00000
     80     -17.0221      2.00000
     81     -17.0173      2.00000
     82     -17.0099      2.00000
     83     -16.9963      2.00000
     84     -16.9902      2.00000
     85     -16.9807      2.00000
     86     -16.9663      2.00000
     87     -16.9624      2.00000
     88     -16.9565      2.00000
     89     -16.9447      2.00000
     90     -16.9285      2.00000
     91     -16.9198      2.00000
     92     -16.9147      2.00000
     93     -16.8987      2.00000
     94     -16.8930      2.00000
     95     -16.8825      2.00000
     96     -16.8607      2.00000
     97     -16.8554      2.00000
     98     -16.8481      2.00000
     99     -16.8411      2.00000
    100     -16.8230      2.00000
    101     -16.8183      2.00000
    102     -16.8076      2.00000
    103     -16.8073      2.00000
    104     -16.7918      2.00000
    105     -16.7831      2.00000
    106     -16.7736      2.00000
    107     -16.7595      2.00000
    108     -16.7558      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7124      2.00000
    113     -16.7062      2.00000
    114     -16.7032      2.00000
    115     -16.6906      2.00000
    116     -16.6886      2.00000
    117     -16.6730      2.00000
    118     -16.6689      2.00000
    119     -16.6482      2.00000
    120     -16.6324      2.00000
    121     -16.6244      2.00000
    122     -16.6201      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5536      2.00000
    129     -16.5473      2.00000
    130     -16.5366      2.00000
    131     -16.5283      2.00000
    132     -16.4806      2.00000
    133     -16.4659      2.00000
    134     -16.4349      2.00000
    135     -16.4262      2.00000
    136     -16.4022      2.00000
    137     -16.3944      2.00000
    138     -16.3632      2.00000
    139     -16.3345      2.00000
    140     -15.8712      2.00000
    141     -15.7657      2.00000
    142     -15.7484      2.00000
    143     -15.6711      2.00000
    144     -15.5796      2.00000
    145     -15.5494      2.00000
    146     -15.5260      2.00000
    147     -15.4941      2.00000
    148     -15.4576      2.00000
    149     -15.4055      2.00000
    150     -15.3892      2.00000
    151     -15.3763      2.00000
    152     -15.3679      2.00000
    153     -15.3585      2.00000
    154     -15.3413      2.00000
    155     -15.3018      2.00000
    156     -15.2890      2.00000
    157     -15.2781      2.00000
    158     -15.2453      2.00000
    159     -15.2138      2.00000
    160     -15.2064      2.00000
    161     -15.2004      2.00000
    162     -15.1958      2.00000
    163     -15.1895      2.00000
    164     -15.1796      2.00000
    165     -15.1729      2.00000
    166     -15.1670      2.00000
    167     -15.1492      2.00000
    168     -15.1389      2.00000
    169     -15.1077      2.00000
    170     -15.0945      2.00000
    171     -15.0770      2.00000
    172     -15.0686      2.00000
    173     -15.0491      2.00000
    174     -15.0402      2.00000
    175     -15.0303      2.00000
    176     -15.0075      2.00000
    177     -14.9942      2.00000
    178     -14.9852      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9358      2.00000
    182     -14.9214      2.00000
    183     -14.9100      2.00000
    184     -14.8947      2.00000
    185     -14.8814      2.00000
    186     -14.8673      2.00000
    187     -14.8559      2.00000
    188     -14.8451      2.00000
    189     -14.8271      2.00000
    190     -14.8214      2.00000
    191     -14.7905      2.00000
    192     -14.7657      2.00000
    193     -14.7546      2.00000
    194     -14.7387      2.00000
    195     -14.7228      2.00000
    196     -14.5569      2.00000
    197     -14.5290      2.00000
    198     -14.4518      2.00000
    199      -6.5213      2.00000
    200      -5.4209      2.00000
    201      -5.3337      2.00000
    202      -5.2460      2.00000
    203      -5.0850      2.00000
    204      -5.0776      2.00000
    205      -4.9953      2.00000
    206      -4.9767      2.00000
    207      -4.9532      2.00000
    208      -4.9319      2.00000
    209      -4.8821      2.00000
    210      -4.8023      2.00000
    211      -4.7879      2.00000
    212      -4.7449      2.00000
    213      -4.6975      2.00000
    214      -4.6774      2.00000
    215      -4.6643      2.00000
    216      -4.6011      2.00000
    217      -4.5334      2.00000
    218      -3.7110      2.00000
    219      -3.4748      2.00000
    220      -3.3771      2.00000
    221      -3.2556      2.00000
    222      -3.2062      2.00000
    223      -3.1528      2.00000
    224      -3.1337      2.00000
    225      -3.1092      2.00000
    226      -3.0919      2.00000
    227      -3.0592      2.00000
    228      -3.0140      2.00000
    229      -3.0022      2.00000
    230      -2.9596      2.00000
    231      -2.9578      2.00000
    232      -2.9487      2.00000
    233      -2.9352      2.00000
    234      -2.8995      2.00000
    235      -2.8550      2.00000
    236      -2.8329      2.00000
    237      -2.7921      2.00000
    238      -2.7722      2.00000
    239      -2.7680      2.00000
    240      -2.7366      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7025      2.00000
    244      -2.6958      2.00000
    245      -2.6903      2.00000
    246      -2.6684      2.00000
    247      -2.6430      2.00000
    248      -2.6318      2.00000
    249      -2.6222      2.00000
    250      -2.5894      2.00000
    251      -2.5818      2.00000
    252      -2.5783      2.00000
    253      -2.5649      2.00000
    254      -2.5313      2.00000
    255      -2.5111      2.00000
    256      -2.4888      2.00000
    257      -2.4795      2.00000
    258      -2.4431      2.00000
    259      -2.4167      2.00000
    260      -2.3914      2.00000
    261      -2.3877      2.00000
    262      -2.3734      2.00000
    263      -2.3420      2.00000
    264      -2.3326      2.00000
    265      -2.2927      2.00000
    266      -2.2842      2.00000
    267      -2.2512      2.00000
    268      -2.2163      2.00000
    269      -2.2000      2.00000
    270      -2.1865      2.00000
    271      -2.1747      2.00000
    272      -2.1477      2.00000
    273      -2.1204      2.00000
    274      -2.0799      2.00000
    275      -2.0223      2.00000
    276      -1.9424      2.00000
    277      -1.6218      2.00000
    278      -1.4867      2.00000
    279      -1.2246      2.00000
    280      -1.1505      2.00000
    281      -1.0902      2.00000
    282      -1.0362      2.00000
    283      -1.0043      2.00000
    284      -0.9894      2.00000
    285      -0.9589      2.00000
    286      -0.8692      2.00000
    287      -0.8510      2.00000
    288      -0.8383      2.00000
    289      -0.8090      2.00000
    290      -0.7841      2.00000
    291      -0.7705      2.00000
    292      -0.7436      2.00000
    293      -0.7334      2.00000
    294      -0.7207      2.00000
    295      -0.6912      2.00000
    296      -0.6825      2.00000
    297      -0.6759      2.00000
    298      -0.6374      2.00000
    299      -0.6214      2.00000
    300      -0.6073      2.00000
    301      -0.5848      2.00000
    302      -0.5586      2.00000
    303      -0.5508      2.00000
    304      -0.5445      2.00000
    305      -0.5318      2.00000
    306      -0.4895      2.00000
    307      -0.4632      2.00000
    308      -0.4579      2.00000
    309      -0.4464      2.00000
    310      -0.4267      2.00000
    311      -0.4064      2.00000
    312      -0.3803      2.00000
    313      -0.3689      2.00000
    314      -0.3633      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3070      2.00000
    318      -0.3017      2.00000
    319      -0.2892      2.00000
    320      -0.2827      2.00000
    321      -0.2617      2.00000
    322      -0.2346      2.00000
    323      -0.2314      2.00000
    324      -0.2242      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1810      2.00000
    328      -0.1651      2.00000
    329      -0.1582      2.00000
    330      -0.1329      2.00000
    331      -0.1187      2.00000
    332      -0.1181      2.00000
    333      -0.0865      2.00000
    334      -0.0752      2.00000
    335      -0.0524      2.00000
    336      -0.0258      2.00000
    337       0.0001      2.00000
    338       0.0092      2.00000
    339       0.0305      2.00000
    340       0.0421      2.00000
    341       0.0605      2.00000
    342       0.0756      2.00000
    343       0.0851      2.00000
    344       0.1230      2.00000
    345       0.1519      2.00000
    346       0.1757      2.00000
    347       0.2039      2.00000
    348       0.2128      2.00000
    349       0.2269      2.00000
    350       0.2339      2.00000
    351       0.2577      2.00000
    352       0.2790      2.00000
    353       0.3027      2.00000
    354       0.3302      2.00000
    355       0.3455      2.00000
    356       0.3782      2.00000
    357       0.4105      2.00000
    358       0.4229      2.00000
    359       0.4607      2.00000
    360       0.4751      2.00000
    361       0.4904      2.00000
    362       0.5314      2.00000
    363       0.5475      2.00000
    364       0.5580      2.00000
    365       0.6518      2.00000
    366       0.6709      2.00000
    367       0.6816      2.00000
    368       0.7036      2.00000
    369       0.7214      2.00000
    370       0.7543      2.00000
    371       0.8330      2.00000
    372       0.8584      2.00000
    373       0.9069      2.00000
    374       0.9218      2.00000
    375       0.9744      2.00000
    376       1.0089      2.00000
    377       1.0113      2.00000
    378       1.0474      2.00000
    379       1.0539      2.00000
    380       1.0914      2.00000
    381       1.1062      2.00000
    382       1.1149      2.00000
    383       1.1574      2.00000
    384       1.1647      2.00000
    385       1.1913      2.00000
    386       1.2002      2.00000
    387       1.2201      2.00000
    388       1.2357      2.00000
    389       1.2523      2.00000
    390       1.2661      2.00000
    391       1.2730      2.00000
    392       1.2871      2.00000
    393       1.2911      2.00000
    394       1.3191      2.00000
    395       1.3376      2.00000
    396       1.3469      2.00000
    397       1.3682      2.00000
    398       1.3744      2.00000
    399       1.3983      2.00000
    400       1.4021      2.00000
    401       1.4144      2.00000
    402       1.4322      2.00000
    403       1.4427      2.00000
    404       1.4705      2.00000
    405       1.4734      2.00000
    406       1.4829      2.00000
    407       1.4984      2.00000
    408       1.5097      2.00000
    409       1.5131      2.00000
    410       1.5436      2.00000
    411       1.5522      2.00000
    412       1.5699      2.00000
    413       1.6004      2.00000
    414       1.6137      2.00000
    415       1.6148      2.00000
    416       1.6262      2.00000
    417       1.6499      2.00000
    418       1.6525      2.00000
    419       1.6939      2.00000
    420       1.6990      2.00000
    421       1.7152      2.00000
    422       1.7465      2.00000
    423       1.7661      2.00000
    424       1.7873      2.00000
    425       1.8015      2.00000
    426       1.8235      2.00000
    427       1.8304      2.00000
    428       1.8782      2.00000
    429       1.9336      2.00000
    430       1.9690      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2514      0.00000
    434       7.9462      0.00000
    435       8.0103      0.00000
    436       8.0732      0.00000
    437       8.0802      0.00000
    438       8.1601      0.00000
    439       8.2364      0.00000
    440       8.3504      0.00000
    441       8.4066      0.00000
    442       8.4387      0.00000
    443       8.4756      0.00000
    444       8.5122      0.00000
    445       8.5726      0.00000
    446       8.5946      0.00000
    447       8.6115      0.00000
    448       8.6281      0.00000
    449       8.6643      0.00000
    450       8.6695      0.00000
    451       8.7160      0.00000
    452       8.7433      0.00000
    453       8.7674      0.00000
    454       8.8009      0.00000
    455       8.8163      0.00000
    456       8.8283      0.00000
    457       8.8632      0.00000
    458       8.8856      0.00000
    459       8.9065      0.00000
    460       8.9137      0.00000
    461       8.9509      0.00000
    462       8.9809      0.00000
    463       8.9973      0.00000
    464       9.0049      0.00000
    465       9.0325      0.00000
    466       9.0440      0.00000
    467       9.0727      0.00000
    468       9.0902      0.00000
    469       9.1102      0.00000
    470       9.1251      0.00000
    471       9.1479      0.00000
    472       9.1648      0.00000
    473       9.1775      0.00000
    474       9.2035      0.00000
    475       9.2191      0.00000
    476       9.2298      0.00000
    477       9.2376      0.00000
    478       9.2566      0.00000
    479       9.2613      0.00000
    480       9.2711      0.00000
    481       9.3010      0.00000
    482       9.3145      0.00000
    483       9.3318      0.00000
    484       9.3391      0.00000
    485       9.3659      0.00000
    486       9.3718      0.00000
    487       9.3977      0.00000
    488       9.4031      0.00000
    489       9.4146      0.00000
    490       9.4214      0.00000
    491       9.4378      0.00000
    492       9.4417      0.00000
    493       9.4640      0.00000
    494       9.4792      0.00000
    495       9.4964      0.00000
    496       9.5106      0.00000
    497       9.5283      0.00000
    498       9.5357      0.00000
    499       9.5519      0.00000
    500       9.5663      0.00000
    501       9.5745      0.00000
    502       9.6014      0.00000
    503       9.6085      0.00000
    504       9.6147      0.00000
    505       9.6244      0.00000
    506       9.6379      0.00000
    507       9.6432      0.00000
    508       9.6599      0.00000
    509       9.6784      0.00000
    510       9.6858      0.00000
    511       9.7063      0.00000
    512       9.7118      0.00000
    513       9.7124      0.00000
    514       9.7329      0.00000
    515       9.7667      0.00000
    516       9.7822      0.00000
    517       9.8062      0.00000
    518       9.8209      0.00000
    519       9.8418      0.00000
    520       9.8511      0.00000
    521       9.8561      0.00000
    522       9.8817      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2912      2.00000
      3     -36.2144      2.00000
      4     -36.1570      2.00000
      5     -36.1506      2.00000
      6     -36.1465      2.00000
      7     -36.0981      2.00000
      8     -35.9533      2.00000
      9     -35.8952      2.00000
     10     -35.8858      2.00000
     11     -35.8584      2.00000
     12     -35.8234      2.00000
     13     -35.7713      2.00000
     14     -35.7580      2.00000
     15     -35.7469      2.00000
     16     -35.7347      2.00000
     17     -35.7237      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6842      2.00000
     21     -35.6540      2.00000
     22     -35.5383      2.00000
     23     -35.5372      2.00000
     24     -35.5280      2.00000
     25     -35.5151      2.00000
     26     -35.5009      2.00000
     27     -35.4964      2.00000
     28     -35.4339      2.00000
     29     -35.4308      2.00000
     30     -35.4213      2.00000
     31     -18.8226      2.00000
     32     -18.6499      2.00000
     33     -18.6001      2.00000
     34     -18.3736      2.00000
     35     -18.3555      2.00000
     36     -18.3244      2.00000
     37     -18.3077      2.00000
     38     -18.2613      2.00000
     39     -18.2262      2.00000
     40     -18.2071      2.00000
     41     -18.1150      2.00000
     42     -18.1029      2.00000
     43     -18.0384      2.00000
     44     -18.0291      2.00000
     45     -18.0164      2.00000
     46     -17.9933      2.00000
     47     -17.9832      2.00000
     48     -17.9139      2.00000
     49     -17.8495      2.00000
     50     -17.6544      2.00000
     51     -17.6287      2.00000
     52     -17.5718      2.00000
     53     -17.5245      2.00000
     54     -17.4879      2.00000
     55     -17.4689      2.00000
     56     -17.4324      2.00000
     57     -17.4198      2.00000
     58     -17.3934      2.00000
     59     -17.3553      2.00000
     60     -17.3298      2.00000
     61     -17.3122      2.00000
     62     -17.2996      2.00000
     63     -17.2677      2.00000
     64     -17.2210      2.00000
     65     -17.2184      2.00000
     66     -17.2117      2.00000
     67     -17.2062      2.00000
     68     -17.1925      2.00000
     69     -17.1827      2.00000
     70     -17.1690      2.00000
     71     -17.1630      2.00000
     72     -17.1319      2.00000
     73     -17.1207      2.00000
     74     -17.1010      2.00000
     75     -17.0781      2.00000
     76     -17.0709      2.00000
     77     -17.0563      2.00000
     78     -17.0452      2.00000
     79     -17.0374      2.00000
     80     -17.0264      2.00000
     81     -17.0141      2.00000
     82     -17.0084      2.00000
     83     -17.0002      2.00000
     84     -16.9858      2.00000
     85     -16.9747      2.00000
     86     -16.9694      2.00000
     87     -16.9653      2.00000
     88     -16.9602      2.00000
     89     -16.9525      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9117      2.00000
     93     -16.8940      2.00000
     94     -16.8857      2.00000
     95     -16.8779      2.00000
     96     -16.8652      2.00000
     97     -16.8551      2.00000
     98     -16.8443      2.00000
     99     -16.8427      2.00000
    100     -16.8256      2.00000
    101     -16.8214      2.00000
    102     -16.8127      2.00000
    103     -16.7909      2.00000
    104     -16.7895      2.00000
    105     -16.7842      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7381      2.00000
    111     -16.7350      2.00000
    112     -16.7216      2.00000
    113     -16.7086      2.00000
    114     -16.6961      2.00000
    115     -16.6941      2.00000
    116     -16.6882      2.00000
    117     -16.6795      2.00000
    118     -16.6592      2.00000
    119     -16.6445      2.00000
    120     -16.6348      2.00000
    121     -16.6264      2.00000
    122     -16.6138      2.00000
    123     -16.5935      2.00000
    124     -16.5930      2.00000
    125     -16.5765      2.00000
    126     -16.5685      2.00000
    127     -16.5642      2.00000
    128     -16.5526      2.00000
    129     -16.5465      2.00000
    130     -16.5367      2.00000
    131     -16.5275      2.00000
    132     -16.4895      2.00000
    133     -16.4644      2.00000
    134     -16.4341      2.00000
    135     -16.4297      2.00000
    136     -16.3991      2.00000
    137     -16.3956      2.00000
    138     -16.3612      2.00000
    139     -16.3347      2.00000
    140     -15.8666      2.00000
    141     -15.7595      2.00000
    142     -15.7281      2.00000
    143     -15.6887      2.00000
    144     -15.5975      2.00000
    145     -15.5605      2.00000
    146     -15.5353      2.00000
    147     -15.4950      2.00000
    148     -15.4400      2.00000
    149     -15.4072      2.00000
    150     -15.3927      2.00000
    151     -15.3823      2.00000
    152     -15.3749      2.00000
    153     -15.3483      2.00000
    154     -15.3286      2.00000
    155     -15.3161      2.00000
    156     -15.2860      2.00000
    157     -15.2678      2.00000
    158     -15.2387      2.00000
    159     -15.2211      2.00000
    160     -15.2137      2.00000
    161     -15.1985      2.00000
    162     -15.1951      2.00000
    163     -15.1837      2.00000
    164     -15.1781      2.00000
    165     -15.1737      2.00000
    166     -15.1619      2.00000
    167     -15.1566      2.00000
    168     -15.1355      2.00000
    169     -15.1091      2.00000
    170     -15.0955      2.00000
    171     -15.0762      2.00000
    172     -15.0684      2.00000
    173     -15.0475      2.00000
    174     -15.0398      2.00000
    175     -15.0267      2.00000
    176     -15.0040      2.00000
    177     -14.9980      2.00000
    178     -14.9893      2.00000
    179     -14.9750      2.00000
    180     -14.9589      2.00000
    181     -14.9335      2.00000
    182     -14.9226      2.00000
    183     -14.9110      2.00000
    184     -14.8918      2.00000
    185     -14.8876      2.00000
    186     -14.8657      2.00000
    187     -14.8550      2.00000
    188     -14.8399      2.00000
    189     -14.8299      2.00000
    190     -14.8207      2.00000
    191     -14.7897      2.00000
    192     -14.7639      2.00000
    193     -14.7570      2.00000
    194     -14.7378      2.00000
    195     -14.7240      2.00000
    196     -14.5573      2.00000
    197     -14.5286      2.00000
    198     -14.4519      2.00000
    199      -6.5191      2.00000
    200      -5.4212      2.00000
    201      -5.3071      2.00000
    202      -5.2871      2.00000
    203      -5.0866      2.00000
    204      -5.0725      2.00000
    205      -4.9870      2.00000
    206      -4.9630      2.00000
    207      -4.9576      2.00000
    208      -4.9367      2.00000
    209      -4.8806      2.00000
    210      -4.7985      2.00000
    211      -4.7889      2.00000
    212      -4.7486      2.00000
    213      -4.7035      2.00000
    214      -4.6742      2.00000
    215      -4.6632      2.00000
    216      -4.6015      2.00000
    217      -4.5341      2.00000
    218      -3.6590      2.00000
    219      -3.4796      2.00000
    220      -3.3998      2.00000
    221      -3.2734      2.00000
    222      -3.2475      2.00000
    223      -3.1938      2.00000
    224      -3.1383      2.00000
    225      -3.0886      2.00000
    226      -3.0652      2.00000
    227      -3.0476      2.00000
    228      -3.0059      2.00000
    229      -2.9840      2.00000
    230      -2.9718      2.00000
    231      -2.9647      2.00000
    232      -2.9561      2.00000
    233      -2.9187      2.00000
    234      -2.9090      2.00000
    235      -2.8598      2.00000
    236      -2.8247      2.00000
    237      -2.7982      2.00000
    238      -2.7897      2.00000
    239      -2.7652      2.00000
    240      -2.7353      2.00000
    241      -2.7272      2.00000
    242      -2.7200      2.00000
    243      -2.7096      2.00000
    244      -2.6981      2.00000
    245      -2.6896      2.00000
    246      -2.6842      2.00000
    247      -2.6489      2.00000
    248      -2.6211      2.00000
    249      -2.6156      2.00000
    250      -2.5870      2.00000
    251      -2.5716      2.00000
    252      -2.5674      2.00000
    253      -2.5524      2.00000
    254      -2.5361      2.00000
    255      -2.5102      2.00000
    256      -2.4917      2.00000
    257      -2.4752      2.00000
    258      -2.4441      2.00000
    259      -2.4180      2.00000
    260      -2.3889      2.00000
    261      -2.3835      2.00000
    262      -2.3713      2.00000
    263      -2.3426      2.00000
    264      -2.3273      2.00000
    265      -2.3067      2.00000
    266      -2.2800      2.00000
    267      -2.2507      2.00000
    268      -2.2170      2.00000
    269      -2.1964      2.00000
    270      -2.1847      2.00000
    271      -2.1751      2.00000
    272      -2.1432      2.00000
    273      -2.1218      2.00000
    274      -2.0828      2.00000
    275      -2.0192      2.00000
    276      -1.9441      2.00000
    277      -1.6218      2.00000
    278      -1.4456      2.00000
    279      -1.2250      2.00000
    280      -1.1645      2.00000
    281      -1.0981      2.00000
    282      -1.0660      2.00000
    283      -0.9989      2.00000
    284      -0.9874      2.00000
    285      -0.9596      2.00000
    286      -0.8737      2.00000
    287      -0.8527      2.00000
    288      -0.8429      2.00000
    289      -0.8023      2.00000
    290      -0.7894      2.00000
    291      -0.7683      2.00000
    292      -0.7450      2.00000
    293      -0.7391      2.00000
    294      -0.7246      2.00000
    295      -0.6894      2.00000
    296      -0.6739      2.00000
    297      -0.6584      2.00000
    298      -0.6416      2.00000
    299      -0.6323      2.00000
    300      -0.6209      2.00000
    301      -0.5998      2.00000
    302      -0.5605      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5382      2.00000
    306      -0.4924      2.00000
    307      -0.4772      2.00000
    308      -0.4505      2.00000
    309      -0.4483      2.00000
    310      -0.4216      2.00000
    311      -0.3907      2.00000
    312      -0.3845      2.00000
    313      -0.3797      2.00000
    314      -0.3630      2.00000
    315      -0.3398      2.00000
    316      -0.3229      2.00000
    317      -0.3071      2.00000
    318      -0.3012      2.00000
    319      -0.2846      2.00000
    320      -0.2790      2.00000
    321      -0.2686      2.00000
    322      -0.2411      2.00000
    323      -0.2362      2.00000
    324      -0.2258      2.00000
    325      -0.2140      2.00000
    326      -0.2038      2.00000
    327      -0.1809      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1190      2.00000
    332      -0.1144      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0424      2.00000
    336      -0.0158      2.00000
    337      -0.0067      2.00000
    338       0.0135      2.00000
    339       0.0202      2.00000
    340       0.0509      2.00000
    341       0.0644      2.00000
    342       0.0734      2.00000
    343       0.0783      2.00000
    344       0.1368      2.00000
    345       0.1542      2.00000
    346       0.1617      2.00000
    347       0.2031      2.00000
    348       0.2068      2.00000
    349       0.2292      2.00000
    350       0.2438      2.00000
    351       0.2542      2.00000
    352       0.2786      2.00000
    353       0.3041      2.00000
    354       0.3355      2.00000
    355       0.3420      2.00000
    356       0.3842      2.00000
    357       0.4042      2.00000
    358       0.4305      2.00000
    359       0.4500      2.00000
    360       0.4798      2.00000
    361       0.4918      2.00000
    362       0.5195      2.00000
    363       0.5513      2.00000
    364       0.5603      2.00000
    365       0.6532      2.00000
    366       0.6806      2.00000
    367       0.6985      2.00000
    368       0.7101      2.00000
    369       0.7255      2.00000
    370       0.7503      2.00000
    371       0.8292      2.00000
    372       0.8623      2.00000
    373       0.9077      2.00000
    374       0.9529      2.00000
    375       0.9531      2.00000
    376       0.9991      2.00000
    377       1.0074      2.00000
    378       1.0415      2.00000
    379       1.0580      2.00000
    380       1.0894      2.00000
    381       1.1028      2.00000
    382       1.1297      2.00000
    383       1.1404      2.00000
    384       1.1502      2.00000
    385       1.1792      2.00000
    386       1.2160      2.00000
    387       1.2178      2.00000
    388       1.2435      2.00000
    389       1.2471      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3040      2.00000
    394       1.3262      2.00000
    395       1.3344      2.00000
    396       1.3470      2.00000
    397       1.3730      2.00000
    398       1.3779      2.00000
    399       1.3863      2.00000
    400       1.4140      2.00000
    401       1.4177      2.00000
    402       1.4333      2.00000
    403       1.4449      2.00000
    404       1.4538      2.00000
    405       1.4694      2.00000
    406       1.4846      2.00000
    407       1.4958      2.00000
    408       1.5084      2.00000
    409       1.5205      2.00000
    410       1.5353      2.00000
    411       1.5556      2.00000
    412       1.5800      2.00000
    413       1.5922      2.00000
    414       1.6068      2.00000
    415       1.6221      2.00000
    416       1.6265      2.00000
    417       1.6475      2.00000
    418       1.6630      2.00000
    419       1.6871      2.00000
    420       1.7045      2.00000
    421       1.7211      2.00000
    422       1.7475      2.00000
    423       1.7628      2.00000
    424       1.7880      2.00000
    425       1.8038      2.00000
    426       1.8230      2.00000
    427       1.8326      2.00000
    428       1.8764      2.00000
    429       1.9337      2.00000
    430       1.9690      2.00000
    431       1.9894      2.00000
    432       2.0455      2.00000
    433       7.2586      0.00000
    434       7.8713      0.00000
    435       8.0163      0.00000
    436       8.0902      0.00000
    437       8.1076      0.00000
    438       8.1479      0.00000
    439       8.2920      0.00000
    440       8.3767      0.00000
    441       8.3892      0.00000
    442       8.4399      0.00000
    443       8.4637      0.00000
    444       8.5066      0.00000
    445       8.5351      0.00000
    446       8.5787      0.00000
    447       8.6318      0.00000
    448       8.6445      0.00000
    449       8.6811      0.00000
    450       8.7108      0.00000
    451       8.7416      0.00000
    452       8.7476      0.00000
    453       8.7571      0.00000
    454       8.7764      0.00000
    455       8.8203      0.00000
    456       8.8396      0.00000
    457       8.8698      0.00000
    458       8.8883      0.00000
    459       8.9170      0.00000
    460       8.9196      0.00000
    461       8.9393      0.00000
    462       8.9484      0.00000
    463       8.9895      0.00000
    464       9.0099      0.00000
    465       9.0357      0.00000
    466       9.0367      0.00000
    467       9.0601      0.00000
    468       9.0843      0.00000
    469       9.1071      0.00000
    470       9.1274      0.00000
    471       9.1401      0.00000
    472       9.1455      0.00000
    473       9.1639      0.00000
    474       9.1842      0.00000
    475       9.1964      0.00000
    476       9.2176      0.00000
    477       9.2301      0.00000
    478       9.2521      0.00000
    479       9.2739      0.00000
    480       9.2882      0.00000
    481       9.2982      0.00000
    482       9.3045      0.00000
    483       9.3265      0.00000
    484       9.3421      0.00000
    485       9.3573      0.00000
    486       9.3662      0.00000
    487       9.3819      0.00000
    488       9.3849      0.00000
    489       9.4034      0.00000
    490       9.4212      0.00000
    491       9.4377      0.00000
    492       9.4446      0.00000
    493       9.4671      0.00000
    494       9.4965      0.00000
    495       9.5045      0.00000
    496       9.5220      0.00000
    497       9.5276      0.00000
    498       9.5539      0.00000
    499       9.5553      0.00000
    500       9.5616      0.00000
    501       9.5755      0.00000
    502       9.5897      0.00000
    503       9.5968      0.00000
    504       9.6153      0.00000
    505       9.6260      0.00000
    506       9.6332      0.00000
    507       9.6390      0.00000
    508       9.6508      0.00000
    509       9.6700      0.00000
    510       9.6930      0.00000
    511       9.6932      0.00000
    512       9.7175      0.00000
    513       9.7243      0.00000
    514       9.7420      0.00000
    515       9.7581      0.00000
    516       9.7751      0.00000
    517       9.8151      0.00000
    518       9.8253      0.00000
    519       9.8435      0.00000
    520       9.8584      0.00000
    521       9.8618      0.00000
    522       9.8854      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4152      2.00000
      2     -36.2912      2.00000
      3     -36.2144      2.00000
      4     -36.1570      2.00000
      5     -36.1506      2.00000
      6     -36.1465      2.00000
      7     -36.0981      2.00000
      8     -35.9533      2.00000
      9     -35.8952      2.00000
     10     -35.8858      2.00000
     11     -35.8584      2.00000
     12     -35.8234      2.00000
     13     -35.7713      2.00000
     14     -35.7580      2.00000
     15     -35.7469      2.00000
     16     -35.7346      2.00000
     17     -35.7237      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6842      2.00000
     21     -35.6540      2.00000
     22     -35.5383      2.00000
     23     -35.5372      2.00000
     24     -35.5280      2.00000
     25     -35.5151      2.00000
     26     -35.5009      2.00000
     27     -35.4964      2.00000
     28     -35.4339      2.00000
     29     -35.4308      2.00000
     30     -35.4213      2.00000
     31     -18.7987      2.00000
     32     -18.6550      2.00000
     33     -18.6150      2.00000
     34     -18.3784      2.00000
     35     -18.3641      2.00000
     36     -18.3325      2.00000
     37     -18.2944      2.00000
     38     -18.2687      2.00000
     39     -18.2385      2.00000
     40     -18.2052      2.00000
     41     -18.1121      2.00000
     42     -18.1009      2.00000
     43     -18.0410      2.00000
     44     -18.0371      2.00000
     45     -18.0170      2.00000
     46     -17.9955      2.00000
     47     -17.9771      2.00000
     48     -17.9078      2.00000
     49     -17.8510      2.00000
     50     -17.6699      2.00000
     51     -17.5789      2.00000
     52     -17.5520      2.00000
     53     -17.5283      2.00000
     54     -17.5216      2.00000
     55     -17.4828      2.00000
     56     -17.4118      2.00000
     57     -17.3934      2.00000
     58     -17.3734      2.00000
     59     -17.3490      2.00000
     60     -17.3316      2.00000
     61     -17.3148      2.00000
     62     -17.3135      2.00000
     63     -17.2871      2.00000
     64     -17.2383      2.00000
     65     -17.2139      2.00000
     66     -17.2121      2.00000
     67     -17.2053      2.00000
     68     -17.1910      2.00000
     69     -17.1741      2.00000
     70     -17.1739      2.00000
     71     -17.1604      2.00000
     72     -17.1373      2.00000
     73     -17.1257      2.00000
     74     -17.1111      2.00000
     75     -17.0858      2.00000
     76     -17.0728      2.00000
     77     -17.0644      2.00000
     78     -17.0416      2.00000
     79     -17.0362      2.00000
     80     -17.0218      2.00000
     81     -17.0146      2.00000
     82     -17.0097      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9714      2.00000
     86     -16.9652      2.00000
     87     -16.9543      2.00000
     88     -16.9539      2.00000
     89     -16.9463      2.00000
     90     -16.9285      2.00000
     91     -16.9242      2.00000
     92     -16.9158      2.00000
     93     -16.9038      2.00000
     94     -16.8944      2.00000
     95     -16.8847      2.00000
     96     -16.8652      2.00000
     97     -16.8606      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8289      2.00000
    101     -16.8219      2.00000
    102     -16.8039      2.00000
    103     -16.7930      2.00000
    104     -16.7866      2.00000
    105     -16.7797      2.00000
    106     -16.7748      2.00000
    107     -16.7689      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7337      2.00000
    111     -16.7275      2.00000
    112     -16.7171      2.00000
    113     -16.7077      2.00000
    114     -16.6981      2.00000
    115     -16.6975      2.00000
    116     -16.6782      2.00000
    117     -16.6756      2.00000
    118     -16.6692      2.00000
    119     -16.6493      2.00000
    120     -16.6394      2.00000
    121     -16.6229      2.00000
    122     -16.6150      2.00000
    123     -16.5956      2.00000
    124     -16.5910      2.00000
    125     -16.5834      2.00000
    126     -16.5696      2.00000
    127     -16.5645      2.00000
    128     -16.5496      2.00000
    129     -16.5439      2.00000
    130     -16.5394      2.00000
    131     -16.5311      2.00000
    132     -16.4823      2.00000
    133     -16.4667      2.00000
    134     -16.4306      2.00000
    135     -16.4280      2.00000
    136     -16.3995      2.00000
    137     -16.3985      2.00000
    138     -16.3628      2.00000
    139     -16.3339      2.00000
    140     -15.8885      2.00000
    141     -15.7432      2.00000
    142     -15.7241      2.00000
    143     -15.6804      2.00000
    144     -15.5907      2.00000
    145     -15.5607      2.00000
    146     -15.5499      2.00000
    147     -15.4742      2.00000
    148     -15.4567      2.00000
    149     -15.4109      2.00000
    150     -15.4090      2.00000
    151     -15.3678      2.00000
    152     -15.3600      2.00000
    153     -15.3436      2.00000
    154     -15.3338      2.00000
    155     -15.3212      2.00000
    156     -15.2906      2.00000
    157     -15.2735      2.00000
    158     -15.2407      2.00000
    159     -15.2179      2.00000
    160     -15.2069      2.00000
    161     -15.2012      2.00000
    162     -15.1953      2.00000
    163     -15.1889      2.00000
    164     -15.1750      2.00000
    165     -15.1710      2.00000
    166     -15.1651      2.00000
    167     -15.1612      2.00000
    168     -15.1320      2.00000
    169     -15.1108      2.00000
    170     -15.0925      2.00000
    171     -15.0826      2.00000
    172     -15.0686      2.00000
    173     -15.0472      2.00000
    174     -15.0421      2.00000
    175     -15.0242      2.00000
    176     -15.0071      2.00000
    177     -14.9966      2.00000
    178     -14.9827      2.00000
    179     -14.9769      2.00000
    180     -14.9578      2.00000
    181     -14.9341      2.00000
    182     -14.9212      2.00000
    183     -14.9133      2.00000
    184     -14.8897      2.00000
    185     -14.8862      2.00000
    186     -14.8641      2.00000
    187     -14.8564      2.00000
    188     -14.8462      2.00000
    189     -14.8263      2.00000
    190     -14.8202      2.00000
    191     -14.7902      2.00000
    192     -14.7665      2.00000
    193     -14.7551      2.00000
    194     -14.7389      2.00000
    195     -14.7244      2.00000
    196     -14.5566      2.00000
    197     -14.5281      2.00000
    198     -14.4523      2.00000
    199      -6.5138      2.00000
    200      -5.4322      2.00000
    201      -5.3348      2.00000
    202      -5.2426      2.00000
    203      -5.0818      2.00000
    204      -5.0782      2.00000
    205      -4.9861      2.00000
    206      -4.9725      2.00000
    207      -4.9651      2.00000
    208      -4.9329      2.00000
    209      -4.8778      2.00000
    210      -4.7984      2.00000
    211      -4.7917      2.00000
    212      -4.7474      2.00000
    213      -4.7065      2.00000
    214      -4.6738      2.00000
    215      -4.6599      2.00000
    216      -4.5997      2.00000
    217      -4.5349      2.00000
    218      -3.6578      2.00000
    219      -3.4382      2.00000
    220      -3.3954      2.00000
    221      -3.2749      2.00000
    222      -3.2393      2.00000
    223      -3.1620      2.00000
    224      -3.1056      2.00000
    225      -3.1014      2.00000
    226      -3.0811      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9955      2.00000
    230      -2.9773      2.00000
    231      -2.9570      2.00000
    232      -2.9249      2.00000
    233      -2.9167      2.00000
    234      -2.9023      2.00000
    235      -2.8670      2.00000
    236      -2.8278      2.00000
    237      -2.8138      2.00000
    238      -2.7811      2.00000
    239      -2.7603      2.00000
    240      -2.7466      2.00000
    241      -2.7455      2.00000
    242      -2.7235      2.00000
    243      -2.7139      2.00000
    244      -2.7047      2.00000
    245      -2.6950      2.00000
    246      -2.6683      2.00000
    247      -2.6600      2.00000
    248      -2.6304      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5798      2.00000
    252      -2.5627      2.00000
    253      -2.5563      2.00000
    254      -2.5505      2.00000
    255      -2.5109      2.00000
    256      -2.4885      2.00000
    257      -2.4767      2.00000
    258      -2.4405      2.00000
    259      -2.4155      2.00000
    260      -2.3981      2.00000
    261      -2.3848      2.00000
    262      -2.3739      2.00000
    263      -2.3394      2.00000
    264      -2.3353      2.00000
    265      -2.2970      2.00000
    266      -2.2820      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2018      2.00000
    270      -2.1837      2.00000
    271      -2.1809      2.00000
    272      -2.1465      2.00000
    273      -2.1187      2.00000
    274      -2.0786      2.00000
    275      -2.0169      2.00000
    276      -1.9430      2.00000
    277      -1.6227      2.00000
    278      -1.5151      2.00000
    279      -1.2283      2.00000
    280      -1.1334      2.00000
    281      -1.0912      2.00000
    282      -1.0404      2.00000
    283      -0.9774      2.00000
    284      -0.9667      2.00000
    285      -0.9537      2.00000
    286      -0.9094      2.00000
    287      -0.8694      2.00000
    288      -0.8226      2.00000
    289      -0.8035      2.00000
    290      -0.7878      2.00000
    291      -0.7668      2.00000
    292      -0.7610      2.00000
    293      -0.7223      2.00000
    294      -0.7143      2.00000
    295      -0.6939      2.00000
    296      -0.6824      2.00000
    297      -0.6750      2.00000
    298      -0.6495      2.00000
    299      -0.6287      2.00000
    300      -0.6236      2.00000
    301      -0.6093      2.00000
    302      -0.5569      2.00000
    303      -0.5498      2.00000
    304      -0.5352      2.00000
    305      -0.5198      2.00000
    306      -0.4909      2.00000
    307      -0.4696      2.00000
    308      -0.4584      2.00000
    309      -0.4470      2.00000
    310      -0.4242      2.00000
    311      -0.3815      2.00000
    312      -0.3802      2.00000
    313      -0.3759      2.00000
    314      -0.3589      2.00000
    315      -0.3483      2.00000
    316      -0.3212      2.00000
    317      -0.3104      2.00000
    318      -0.2965      2.00000
    319      -0.2882      2.00000
    320      -0.2765      2.00000
    321      -0.2651      2.00000
    322      -0.2502      2.00000
    323      -0.2393      2.00000
    324      -0.2251      2.00000
    325      -0.2149      2.00000
    326      -0.2081      2.00000
    327      -0.1790      2.00000
    328      -0.1657      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1234      2.00000
    332      -0.1119      2.00000
    333      -0.0872      2.00000
    334      -0.0632      2.00000
    335      -0.0605      2.00000
    336      -0.0124      2.00000
    337       0.0055      2.00000
    338       0.0105      2.00000
    339       0.0270      2.00000
    340       0.0482      2.00000
    341       0.0751      2.00000
    342       0.0814      2.00000
    343       0.0867      2.00000
    344       0.1194      2.00000
    345       0.1590      2.00000
    346       0.1677      2.00000
    347       0.1995      2.00000
    348       0.2134      2.00000
    349       0.2211      2.00000
    350       0.2413      2.00000
    351       0.2530      2.00000
    352       0.2793      2.00000
    353       0.3012      2.00000
    354       0.3358      2.00000
    355       0.3473      2.00000
    356       0.3845      2.00000
    357       0.4059      2.00000
    358       0.4235      2.00000
    359       0.4554      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5273      2.00000
    363       0.5512      2.00000
    364       0.5568      2.00000
    365       0.6501      2.00000
    366       0.6536      2.00000
    367       0.6803      2.00000
    368       0.7064      2.00000
    369       0.7232      2.00000
    370       0.8074      2.00000
    371       0.8234      2.00000
    372       0.8692      2.00000
    373       0.9094      2.00000
    374       0.9190      2.00000
    375       0.9548      2.00000
    376       0.9967      2.00000
    377       1.0237      2.00000
    378       1.0467      2.00000
    379       1.0537      2.00000
    380       1.0757      2.00000
    381       1.0880      2.00000
    382       1.1053      2.00000
    383       1.1460      2.00000
    384       1.1718      2.00000
    385       1.1955      2.00000
    386       1.2080      2.00000
    387       1.2240      2.00000
    388       1.2410      2.00000
    389       1.2482      2.00000
    390       1.2564      2.00000
    391       1.2728      2.00000
    392       1.2818      2.00000
    393       1.2929      2.00000
    394       1.3262      2.00000
    395       1.3394      2.00000
    396       1.3485      2.00000
    397       1.3744      2.00000
    398       1.3923      2.00000
    399       1.3963      2.00000
    400       1.4053      2.00000
    401       1.4169      2.00000
    402       1.4302      2.00000
    403       1.4332      2.00000
    404       1.4643      2.00000
    405       1.4724      2.00000
    406       1.4805      2.00000
    407       1.5092      2.00000
    408       1.5141      2.00000
    409       1.5217      2.00000
    410       1.5337      2.00000
    411       1.5566      2.00000
    412       1.5754      2.00000
    413       1.5985      2.00000
    414       1.6092      2.00000
    415       1.6166      2.00000
    416       1.6248      2.00000
    417       1.6461      2.00000
    418       1.6666      2.00000
    419       1.6921      2.00000
    420       1.6997      2.00000
    421       1.7149      2.00000
    422       1.7383      2.00000
    423       1.7667      2.00000
    424       1.7810      2.00000
    425       1.8053      2.00000
    426       1.8225      2.00000
    427       1.8394      2.00000
    428       1.8714      2.00000
    429       1.9339      2.00000
    430       1.9686      2.00000
    431       1.9917      2.00000
    432       2.0459      2.00000
    433       7.2146      0.00000
    434       7.9361      0.00000
    435       7.9923      0.00000
    436       8.0569      0.00000
    437       8.1229      0.00000
    438       8.1387      0.00000
    439       8.2754      0.00000
    440       8.3355      0.00000
    441       8.4056      0.00000
    442       8.4700      0.00000
    443       8.4858      0.00000
    444       8.5116      0.00000
    445       8.5633      0.00000
    446       8.5987      0.00000
    447       8.6104      0.00000
    448       8.6377      0.00000
    449       8.6657      0.00000
    450       8.6960      0.00000
    451       8.7152      0.00000
    452       8.7389      0.00000
    453       8.7712      0.00000
    454       8.7965      0.00000
    455       8.8260      0.00000
    456       8.8434      0.00000
    457       8.8539      0.00000
    458       8.8779      0.00000
    459       8.8994      0.00000
    460       8.9419      0.00000
    461       8.9581      0.00000
    462       8.9729      0.00000
    463       8.9956      0.00000
    464       9.0160      0.00000
    465       9.0302      0.00000
    466       9.0456      0.00000
    467       9.0548      0.00000
    468       9.0984      0.00000
    469       9.1150      0.00000
    470       9.1414      0.00000
    471       9.1529      0.00000
    472       9.1644      0.00000
    473       9.1865      0.00000
    474       9.1996      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2367      0.00000
    478       9.2416      0.00000
    479       9.2569      0.00000
    480       9.2647      0.00000
    481       9.2952      0.00000
    482       9.3112      0.00000
    483       9.3359      0.00000
    484       9.3444      0.00000
    485       9.3571      0.00000
    486       9.3677      0.00000
    487       9.3753      0.00000
    488       9.3867      0.00000
    489       9.4038      0.00000
    490       9.4088      0.00000
    491       9.4336      0.00000
    492       9.4369      0.00000
    493       9.4648      0.00000
    494       9.4774      0.00000
    495       9.4910      0.00000
    496       9.5215      0.00000
    497       9.5381      0.00000
    498       9.5512      0.00000
    499       9.5675      0.00000
    500       9.5746      0.00000
    501       9.5861      0.00000
    502       9.5978      0.00000
    503       9.6032      0.00000
    504       9.6146      0.00000
    505       9.6262      0.00000
    506       9.6484      0.00000
    507       9.6585      0.00000
    508       9.6626      0.00000
    509       9.6852      0.00000
    510       9.7004      0.00000
    511       9.7069      0.00000
    512       9.7168      0.00000
    513       9.7222      0.00000
    514       9.7400      0.00000
    515       9.7639      0.00000
    516       9.7801      0.00000
    517       9.7959      0.00000
    518       9.8076      0.00000
    519       9.8255      0.00000
    520       9.8525      0.00000
    521       9.8622      0.00000
    522       9.8745      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.332   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.332   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.167  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.031
  0.246   0.231  -0.037   2.377   0.112  -0.036   0.377   0.080
  0.167   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.041  -0.031   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.03927-16754.11168-15823.47676     4.28133     2.39177   -50.91213
  Hartree  5566.01930  5665.15368  6098.66386     3.85446     3.55644   -25.86701
  E(xc)   -4054.10136 -4053.41208 -4049.04651     0.14104    -0.23872    -0.09923
  Local   -1894.81168 -2176.23118 -3465.51917    -4.62564   -10.94936    71.95546
  n-local -2183.76057 -2182.88987 -2200.12831     0.10847     1.09069    -0.88395
  augment  1164.27267  1163.48584  1164.39114    -0.26437     0.14389     0.46549
  Kinetic 15142.07360 15124.39850 15062.33007    -5.78577     2.64994     5.21979
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44383   -49.70331   -48.88221    -2.29050    -1.35533    -0.12159
  in kB     -47.37192   -48.60352   -47.80060    -2.23981    -1.32535    -0.11890
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.374E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.178E+02 -.963E+01 0.265E+02   -.508E-04 -.246E-03 -.418E-04
   0.976E+02 0.575E+01 0.983E+02   -.117E+03 0.266E+01 -.125E+03   0.197E+02 -.841E+01 0.267E+02   0.706E-04 0.267E-03 0.161E-03
   0.107E+03 0.747E+01 0.915E+02   -.125E+03 0.281E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.990E-04 0.422E-04 0.303E-03
   -.890E+02 0.390E+01 -.989E+02   0.105E+03 -.152E+02 0.125E+03   -.165E+02 0.113E+02 -.262E+02   -.473E-04 -.345E-05 0.143E-03
   -.113E+03 0.347E+01 -.105E+03   0.132E+03 -.123E+02 0.133E+03   -.194E+02 0.882E+01 -.272E+02   0.227E-03 0.306E-03 -.161E-04
   -.904E+02 -.697E+00 -.995E+02   0.108E+03 -.993E+01 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.468E-05 -.137E-03 -.110E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.955E+00 0.199E+02 0.265E+02   -.122E-03 0.475E-04 -.197E-04
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.309E+01 0.205E+02 0.273E+02   -.119E-03 0.112E-03 0.155E-03
   -.654E+02 0.896E+02 0.846E+02   0.662E+02 -.110E+03 -.110E+03   -.763E+00 0.201E+02 0.250E+02   0.343E-03 0.172E-05 0.691E-05
   0.402E+02 -.743E+02 -.101E+03   -.391E+02 0.939E+02 0.128E+03   -.101E+01 -.196E+02 -.267E+02   -.632E-04 -.629E-05 0.127E-03
   0.677E+02 -.895E+02 -.103E+03   -.712E+02 0.110E+03 0.130E+03   0.348E+01 -.207E+02 -.274E+02   -.177E-03 0.119E-03 0.376E-04
   0.452E+02 -.743E+02 -.101E+03   -.448E+02 0.940E+02 0.128E+03   -.324E+00 -.197E+02 -.275E+02   -.208E-03 0.628E-04 0.252E-03
   -.416E+02 -.821E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.970E+01 0.270E+02   0.740E-04 -.349E-04 -.242E-03
   -.365E+02 -.836E+02 0.996E+02   0.532E+02 0.931E+02 -.127E+03   -.167E+02 -.946E+01 0.279E+02   -.102E-03 0.136E-03 0.332E-03
   -.437E+02 -.920E+02 0.105E+03   0.602E+02 0.999E+02 -.132E+03   -.165E+02 -.792E+01 0.267E+02   0.190E-04 -.201E-03 0.158E-03
   0.416E+02 0.700E+02 -.103E+03   -.587E+02 -.775E+02 0.130E+03   0.171E+02 0.757E+01 -.270E+02   0.235E-04 -.328E-04 0.226E-03
   0.560E+02 0.715E+02 -.974E+02   -.739E+02 -.777E+02 0.127E+03   0.179E+02 0.614E+01 -.291E+02   0.144E-03 0.323E-03 0.353E-03
   0.411E+02 0.756E+02 -.101E+03   -.584E+02 -.839E+02 0.129E+03   0.172E+02 0.833E+01 -.279E+02   -.477E-04 0.183E-03 -.212E-04
   -.912E+02 -.561E+01 0.101E+03   0.108E+03 -.365E+01 -.128E+03   -.172E+02 0.927E+01 0.274E+02   -.238E-04 -.108E-03 -.816E-04
   -.994E+02 -.138E+01 0.995E+02   0.115E+03 -.815E+01 -.128E+03   -.160E+02 0.953E+01 0.288E+02   0.143E-04 0.298E-03 -.327E-03
   -.909E+02 -.170E+01 0.104E+03   0.108E+03 -.790E+01 -.131E+03   -.167E+02 0.960E+01 0.266E+02   -.110E-03 -.106E-03 0.102E-03
   0.855E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   -.390E-04 -.119E-03 -.987E-04
   0.911E+02 0.211E+01 -.920E+02   -.106E+03 0.850E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.293E-03 0.205E-03 -.211E-03
   0.841E+02 0.685E+01 -.101E+03   -.100E+03 0.297E+01 0.129E+03   0.160E+02 -.982E+01 -.283E+02   0.247E-05 0.120E-03 0.337E-03
   0.513E+02 -.781E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.102E+00 -.199E+02 0.272E+02   -.207E-03 -.768E-04 -.108E-03
   0.576E+02 -.834E+02 0.996E+02   -.576E+02 0.103E+03 -.128E+03   0.222E-01 -.196E+02 0.283E+02   0.765E-04 0.431E-04 -.207E-03
   0.499E+02 -.791E+02 0.103E+03   -.496E+02 0.987E+02 -.130E+03   -.253E+00 -.196E+02 0.265E+02   0.105E-03 0.456E-04 0.213E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.149E+01 0.194E+02 -.272E+02   -.146E-03 0.577E-04 -.243E-03
   -.525E+02 0.813E+02 -.839E+02   0.497E+02 -.101E+03 0.109E+03   0.281E+01 0.197E+02 -.253E+02   0.337E-03 -.876E-04 -.153E-04
   -.504E+02 0.777E+02 -.990E+02   0.496E+02 -.977E+02 0.127E+03   0.815E+00 0.201E+02 -.280E+02   -.147E-03 -.253E-04 0.282E-04
   0.434E+02 0.842E+02 0.998E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   -.401E-04 0.132E-03 0.270E-04
   0.532E+02 0.639E+02 0.110E+03   -.684E+02 -.735E+02 -.136E+03   0.153E+02 0.955E+01 0.260E+02   -.280E-03 -.273E-03 -.503E-03
   0.474E+02 0.820E+02 0.981E+02   -.648E+02 -.926E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   0.168E-03 -.220E-03 0.306E-03
   -.450E+02 -.766E+02 -.100E+03   0.626E+02 0.861E+02 0.127E+03   -.176E+02 -.949E+01 -.268E+02   0.126E-03 0.143E-03 0.166E-05
   -.499E+02 -.807E+02 -.103E+03   0.680E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   0.105E-03 -.592E-04 -.300E-03
   -.423E+02 -.854E+02 -.980E+02   0.598E+02 0.973E+02 0.125E+03   -.175E+02 -.120E+02 -.273E+02   -.151E-03 0.289E-03 -.907E-04
   -.640E+02 -.238E+02 -.223E+01   0.897E+02 0.430E+02 0.269E+01   -.258E+02 -.192E+02 -.457E+00   0.156E-03 0.134E-03 -.168E-03
   -.731E+02 -.267E+02 -.128E+02   0.991E+02 0.456E+02 0.143E+02   -.260E+02 -.189E+02 -.157E+01   0.213E-03 -.189E-03 0.853E-04
   -.621E+02 -.251E+02 -.125E+01   0.880E+02 0.443E+02 0.194E+01   -.260E+02 -.192E+02 -.690E+00   -.251E-04 -.129E-03 0.174E-03
   0.619E+02 0.240E+02 0.235E+01   -.877E+02 -.430E+02 -.294E+01   0.258E+02 0.190E+02 0.583E+00   0.190E-03 0.789E-04 0.303E-04
   0.743E+02 0.185E+02 0.336E+00   -.977E+02 -.405E+02 -.786E+00   0.235E+02 0.219E+02 0.450E+00   0.333E-03 -.237E-03 -.253E-03
   0.655E+02 0.227E+02 0.445E+01   -.912E+02 -.418E+02 -.466E+01   0.257E+02 0.190E+02 0.208E+00   0.128E-03 0.303E-04 0.117E-03
   0.524E+02 -.418E+02 -.182E+01   -.819E+02 0.545E+02 0.201E+01   0.295E+02 -.127E+02 -.188E+00   -.162E-04 -.153E-03 -.223E-03
   0.536E+02 -.371E+02 -.523E+01   -.831E+02 0.506E+02 0.505E+01   0.295E+02 -.135E+02 0.173E+00   -.141E-03 -.161E-03 -.103E-03
   0.506E+02 -.524E+02 0.326E+00   -.799E+02 0.652E+02 0.323E+00   0.293E+02 -.129E+02 -.649E+00   0.665E-04 0.348E-04 0.267E-03
   -.525E+02 0.453E+02 0.127E+01   0.819E+02 -.580E+02 -.152E+01   -.294E+02 0.127E+02 0.243E+00   -.545E-04 -.958E-04 0.123E-03
   -.581E+02 0.245E+02 0.715E+01   0.887E+02 -.362E+02 -.781E+01   -.306E+02 0.117E+02 0.661E+00   -.200E-03 0.172E-03 -.287E-03
   -.525E+02 0.417E+02 0.355E+01   0.819E+02 -.545E+02 -.357E+01   -.294E+02 0.128E+02 0.205E-01   -.437E-04 -.128E-03 0.505E-04
   0.114E+02 0.667E+02 0.444E+01   -.769E+01 -.985E+02 -.484E+01   -.372E+01 0.319E+02 0.406E+00   -.187E-03 0.132E-03 -.238E-03
   0.125E+02 0.708E+02 0.439E+01   -.826E+01 -.102E+03 -.525E+01   -.421E+01 0.317E+02 0.853E+00   -.134E-03 -.751E-04 0.198E-04
   0.911E+01 0.709E+02 0.127E+02   -.546E+01 -.103E+03 -.134E+02   -.365E+01 0.321E+02 0.745E+00   -.189E-03 0.218E-04 0.123E-03
   -.974E+01 -.689E+02 -.666E+01   0.626E+01 0.101E+03 0.731E+01   0.348E+01 -.320E+02 -.653E+00   -.127E-03 0.135E-03 0.700E-04
   0.155E+02 -.552E+02 -.565E+01   -.231E+02 0.863E+02 0.591E+01   0.756E+01 -.312E+02 -.257E+00   0.208E-03 -.128E-04 -.240E-03
   -.114E+02 -.657E+02 -.411E+01   0.769E+01 0.975E+02 0.495E+01   0.371E+01 -.318E+02 -.838E+00   -.885E-04 0.116E-03 0.164E-03
   -.860E+02 0.133E+02 0.650E+01   0.114E+03 0.152E+01 -.766E+01   -.285E+02 -.148E+02 0.116E+01   0.281E-03 0.632E-04 -.252E-03
   -.845E+02 0.888E+01 0.165E+02   0.113E+03 0.641E+01 -.194E+02   -.283E+02 -.153E+02 0.291E+01   -.796E-04 0.674E-04 0.117E-03
   -.877E+02 0.177E+02 0.720E+01   0.116E+03 -.281E+01 -.806E+01   -.285E+02 -.149E+02 0.853E+00   -.178E-04 0.362E-04 0.162E-03
   0.866E+02 -.132E+02 -.427E+01   -.115E+03 -.150E+01 0.414E+01   0.286E+02 0.147E+02 0.130E+00   0.189E-03 0.430E-04 0.107E-03
   0.675E+02 0.103E+02 -.221E+02   -.938E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.250E+01   -.166E-03 0.174E-03 -.176E-03
   0.854E+02 -.122E+02 0.718E+00   -.114E+03 -.255E+01 -.580E+00   0.285E+02 0.148E+02 -.136E+00   0.125E-03 0.864E-05 0.125E-03
   0.316E+02 -.811E+02 0.507E+01   -.587E+02 0.983E+02 -.611E+01   0.270E+02 -.172E+02 0.104E+01   -.144E-05 -.284E-04 -.240E-03
   0.306E+02 -.801E+02 0.652E+01   -.577E+02 0.974E+02 -.881E+01   0.272E+02 -.173E+02 0.229E+01   0.834E-04 -.503E-04 0.165E-03
   0.325E+02 -.867E+02 0.448E+01   -.599E+02 0.104E+03 -.510E+01   0.273E+02 -.174E+02 0.624E+00   0.406E-04 -.464E-04 0.268E-04
   -.330E+02 0.818E+02 -.254E+01   0.601E+02 -.992E+02 0.215E+01   -.271E+02 0.174E+02 0.387E+00   0.529E-04 -.121E-03 0.614E-04
   -.564E+02 0.514E+02 -.162E+01   0.847E+02 -.648E+02 0.260E+01   -.283E+02 0.134E+02 -.974E+00   -.167E-03 -.869E-04 -.228E-03
   -.323E+02 0.801E+02 0.105E+01   0.594E+02 -.973E+02 -.100E+01   -.271E+02 0.172E+02 -.459E-01   -.182E-05 -.465E-04 0.213E-03
   0.547E+02 0.674E+02 -.343E+01   -.561E+02 -.995E+02 0.363E+01   0.140E+01 0.320E+02 -.200E+00   0.430E-04 0.216E-03 -.155E-03
   0.632E+02 0.685E+02 -.839E+01   -.654E+02 -.101E+03 0.843E+01   0.219E+01 0.321E+02 -.368E-01   -.112E-03 -.374E-03 -.155E-04
   0.521E+02 0.640E+02 -.128E+02   -.533E+02 -.959E+02 0.151E+02   0.123E+01 0.319E+02 -.236E+01   -.177E-04 -.205E-03 0.454E-03
   -.520E+02 -.672E+02 0.897E+01   0.534E+02 0.992E+02 -.110E+02   -.133E+01 -.320E+02 0.205E+01   -.449E-04 -.443E-04 0.802E-04
   -.405E+02 -.665E+02 0.269E+02   0.408E+02 0.985E+02 -.327E+02   -.320E+00 -.320E+02 0.584E+01   0.629E-04 -.704E-03 -.374E-03
   -.547E+02 -.686E+02 0.116E+02   0.561E+02 0.101E+03 -.130E+02   -.143E+01 -.321E+02 0.147E+01   0.190E-04 0.227E-03 -.277E-04
   -.209E-01 0.144E+00 0.309E+02   0.186E+00 0.364E+00 -.638E+02   -.167E+00 -.510E+00 0.329E+02   -.910E-06 -.131E-03 -.167E-03
   -.234E+01 -.763E+00 0.197E+02   0.383E+01 0.440E+01 -.527E+02   -.148E+01 -.363E+01 0.330E+02   0.185E-03 0.415E-03 0.818E-04
   0.233E+01 0.256E+01 0.515E+02   -.210E+01 -.174E+01 -.843E+02   -.225E+00 -.814E+00 0.328E+02   0.661E-04 0.129E-03 -.342E-03
   -.442E+00 0.236E+00 0.277E+02   0.793E+00 0.477E+00 -.606E+02   -.351E+00 -.712E+00 0.329E+02   0.302E-04 0.298E-04 0.149E-04
   0.393E+02 0.896E+02 0.196E+01   -.497E+02 -.118E+03 -.243E+02   0.104E+02 0.286E+02 0.223E+02   0.445E-04 0.381E-03 0.532E-03
   0.469E+00 -.103E+00 0.354E+02   -.329E+00 0.777E+00 -.683E+02   -.142E+00 -.676E+00 0.329E+02   0.185E-04 -.851E-04 0.148E-03
   0.107E+03 0.469E+02 0.418E+01   -.105E+03 -.477E+02 -.408E+01   -.191E+01 0.806E+00 -.107E+00   -.363E-03 -.491E-04 -.162E-03
   0.101E+03 0.346E+02 -.278E+02   -.987E+02 -.356E+02 0.264E+02   -.186E+01 0.100E+01 0.139E+01   0.330E-04 0.211E-03 0.866E-03
   0.115E+03 0.551E+02 0.200E+02   -.113E+03 -.558E+02 -.191E+02   -.185E+01 0.705E+00 -.886E+00   0.307E-03 0.118E-03 -.481E-04
   -.108E+03 -.482E+02 -.490E+01   0.106E+03 0.489E+02 0.445E+01   0.200E+01 -.754E+00 0.444E+00   -.954E-04 -.195E-04 -.405E-03
   -.123E+03 -.805E+02 -.935E+01   0.119E+03 0.793E+02 0.924E+01   0.315E+01 0.120E+01 0.112E+00   0.645E-03 0.377E-03 -.156E-03
   -.107E+03 -.453E+02 0.177E+02   0.105E+03 0.461E+02 -.171E+02   0.198E+01 -.802E+00 -.557E+00   -.329E-03 -.641E-04 0.411E-03
   -.962E+02 0.690E+02 0.469E+01   0.959E+02 -.669E+02 -.466E+01   0.336E+00 -.207E+01 -.288E-01   -.267E-03 0.107E-03 -.213E-03
   -.968E+02 0.673E+02 -.149E+02   0.966E+02 -.654E+02 0.140E+02   0.271E+00 -.187E+01 0.883E+00   0.175E-03 0.456E-04 0.471E-04
   -.977E+02 0.775E+02 0.267E+02   0.976E+02 -.754E+02 -.260E+02   0.138E+00 -.205E+01 -.723E+00   -.692E-04 0.152E-03 0.284E-03
   0.921E+02 -.699E+02 -.245E+01   -.918E+02 0.678E+02 0.224E+01   -.301E+00 0.212E+01 0.210E+00   -.230E-03 0.112E-03 0.144E-03
   0.108E+03 -.375E+02 -.365E+01   -.106E+03 0.357E+02 0.389E+01   -.220E+01 0.182E+01 -.240E+00   -.443E-03 -.462E-04 -.599E-03
   0.955E+02 -.695E+02 0.138E+02   -.952E+02 0.674E+02 -.132E+02   -.296E+00 0.212E+01 -.579E+00   -.162E-03 0.584E-04 -.108E-03
   -.117E+02 -.118E+03 0.610E+01   0.101E+02 0.116E+03 -.596E+01   0.163E+01 0.135E+01 -.137E+00   -.115E-03 -.456E-04 -.443E-03
   -.973E+01 -.118E+03 -.149E+02   0.829E+01 0.116E+03 0.143E+02   0.145E+01 0.144E+01 0.579E+00   0.271E-03 0.970E-04 0.581E-04
   -.667E+01 -.119E+03 0.353E+02   0.507E+01 0.118E+03 -.342E+02   0.160E+01 0.122E+01 -.105E+01   0.211E-03 -.807E-04 -.163E-03
   0.129E+02 0.113E+03 -.474E+01   -.113E+02 -.111E+03 0.435E+01   -.164E+01 -.129E+01 0.388E+00   0.452E-04 0.232E-03 0.228E-03
   -.573E+02 0.106E+03 -.769E+01   0.560E+02 -.103E+03 0.751E+01   0.128E+01 -.254E+01 0.181E+00   0.868E-03 -.232E-03 -.435E-03
   0.116E+02 0.117E+03 0.121E+02   -.997E+01 -.116E+03 -.117E+02   -.165E+01 -.129E+01 -.450E+00   -.143E-03 -.383E-04 0.264E-03
   0.670E+01 0.546E+01 -.711E+02   -.650E+01 -.536E+01 0.706E+02   -.194E+00 -.106E+00 0.540E+00   -.299E-04 -.323E-03 0.458E-03
   -.486E+01 -.182E+02 -.293E+02   0.461E+01 0.177E+02 0.303E+02   0.257E+00 0.504E+00 -.990E+00   -.386E-03 -.449E-04 0.395E-03
   0.278E+01 -.139E+01 -.449E+02   -.274E+01 0.134E+01 0.453E+02   -.474E-01 0.444E-01 -.440E+00   0.142E-04 -.387E-03 -.214E-03
   -.441E+00 0.770E+01 0.363E+02   0.551E+00 -.755E+01 -.372E+02   -.108E+00 -.155E+00 0.832E+00   -.100E-03 -.179E-03 0.514E-03
   0.557E+00 -.327E+01 0.639E+02   -.936E+00 0.347E+01 -.631E+02   0.378E+00 -.194E+00 -.844E+00   0.208E-03 0.295E-04 0.425E-03
   -.222E+01 -.407E+00 0.586E+02   0.218E+01 0.418E+00 -.584E+02   0.387E-01 -.108E-01 -.155E+00   0.323E-03 -.386E-03 -.884E-04
   0.350E+01 -.108E+01 -.599E+02   -.342E+01 0.104E+01 0.597E+02   -.837E-01 0.355E-01 0.163E+00   0.190E-03 -.313E-03 -.239E-03
   0.119E+02 -.147E+02 -.623E+02   -.121E+02 0.145E+02 0.615E+02   0.190E+00 0.175E+00 0.725E+00   0.406E-05 0.272E-04 -.664E-03
   0.435E+01 -.400E+01 -.380E+02   -.432E+01 0.397E+01 0.389E+02   -.287E-01 0.289E-01 -.827E+00   -.199E-03 -.269E-03 0.166E-03
   -.307E+01 0.367E+01 0.444E+02   0.305E+01 -.362E+01 -.448E+02   0.225E-01 -.492E-01 0.434E+00   -.571E-04 -.561E-03 -.222E-03
   -.134E+01 0.218E+02 0.321E+02   0.163E+01 -.217E+02 -.330E+02   -.287E+00 -.718E-01 0.906E+00   -.520E-03 -.822E-04 -.101E-02
   -.556E+01 -.233E+01 0.692E+02   0.540E+01 0.232E+01 -.687E+02   0.160E+00 0.165E-01 -.541E+00   0.240E-03 -.105E-03 0.476E-03
   0.100E+02 0.415E+02 0.220E+01   -.111E+02 -.408E+02 -.202E+01   0.102E+01 -.747E+00 -.177E+00   0.392E-03 0.521E-03 -.210E-04
   0.130E+02 0.396E+02 0.440E+01   -.139E+02 -.390E+02 -.454E+01   0.957E+00 -.674E+00 0.136E+00   -.158E-03 -.309E-04 0.434E-04
   0.836E+01 0.455E+02 0.358E+01   -.931E+01 -.447E+02 -.305E+01   0.948E+00 -.755E+00 -.529E+00   -.166E-04 0.134E-03 0.692E-03
   -.780E+01 -.424E+02 -.107E+01   0.878E+01 0.416E+02 0.882E+00   -.980E+00 0.812E+00 0.188E+00   0.258E-03 0.447E-03 0.854E-04
   -.171E+02 -.294E+02 -.707E+01   0.189E+02 0.284E+02 0.688E+01   -.183E+01 0.100E+01 0.185E+00   0.109E-03 0.118E-04 -.174E-03
   -.103E+02 -.405E+02 0.249E+01   0.113E+02 0.397E+02 -.209E+01   -.104E+01 0.794E+00 -.399E+00   0.230E-03 0.386E-03 -.143E-03
   -.410E+02 -.129E+02 0.169E+01   0.408E+02 0.116E+02 -.159E+01   0.158E+00 0.125E+01 -.975E-01   0.344E-03 0.511E-03 -.203E-03
   -.435E+02 -.174E+02 0.183E+01   0.432E+02 0.161E+02 -.233E+01   0.319E+00 0.134E+01 0.506E+00   -.109E-04 0.505E-04 0.297E-03
   -.439E+02 -.123E+02 0.772E+00   0.437E+02 0.113E+02 -.178E+00   0.260E+00 0.102E+01 -.593E+00   -.153E-03 0.244E-04 -.228E-03
   0.398E+02 0.132E+02 -.544E+00   -.396E+02 -.119E+02 0.575E+00   -.190E+00 -.127E+01 -.297E-01   0.374E-03 0.147E-03 -.626E-04
   0.452E+02 -.436E+01 -.172E+01   -.453E+02 0.643E+01 0.185E+01   0.936E-01 -.207E+01 -.128E+00   -.248E-03 0.918E-04 0.642E-04
   0.412E+02 0.130E+02 0.259E+01   -.410E+02 -.116E+02 -.219E+01   -.194E+00 -.135E+01 -.399E+00   0.215E-03 0.322E-03 0.570E-03
   0.312E+02 -.287E+02 0.574E-01   -.301E+02 0.292E+02 0.119E+00   -.113E+01 -.522E+00 -.176E+00   0.309E-03 0.538E-03 -.105E-04
   0.321E+02 -.294E+02 -.598E+01   -.313E+02 0.298E+02 0.565E+01   -.834E+00 -.386E+00 0.323E+00   -.294E-03 -.435E-03 0.579E-05
   0.289E+02 -.357E+02 0.239E+01   -.277E+02 0.362E+02 -.168E+01   -.115E+01 -.531E+00 -.712E+00   -.140E-03 -.457E-03 0.206E-03
   -.302E+02 0.280E+02 0.130E+01   0.290E+02 -.285E+02 -.148E+01   0.119E+01 0.542E+00 0.179E+00   -.138E-05 0.141E-03 0.213E-03
   -.159E+02 0.165E+02 0.123E+02   0.158E+02 -.166E+02 -.101E+02   0.114E+00 0.921E-01 -.220E+01   -.907E-03 -.139E-02 -.498E-03
   -.319E+02 0.279E+02 0.353E+01   0.307E+02 -.283E+02 -.313E+01   0.120E+01 0.443E+00 -.392E+00   0.173E-03 0.516E-03 0.107E-03
   0.628E+00 0.136E+01 -.748E+02   -.713E+00 -.150E+01 0.827E+02   0.854E-01 0.147E+00 -.786E+01   0.749E-05 0.108E-04 0.666E-04
   0.156E+01 -.890E+00 -.774E+02   -.129E+01 0.210E+01 0.854E+02   -.277E+00 -.121E+01 -.801E+01   -.432E-06 0.388E-04 -.166E-03
   0.187E+00 0.987E+00 -.749E+02   -.213E+00 -.113E+01 0.828E+02   0.246E-01 0.142E+00 -.785E+01   0.934E-05 -.185E-04 -.352E-04
   0.287E+00 0.908E+00 -.751E+02   -.327E+00 -.102E+01 0.830E+02   0.381E-01 0.107E+00 -.785E+01   0.496E-05 -.186E-04 -.278E-04
   -.783E+01 -.117E+02 0.233E+02   0.940E+01 0.158E+02 -.259E+02   -.157E+01 -.405E+01 0.258E+01   0.152E-04 0.174E-03 -.964E-04
   0.614E+00 0.191E+01 -.738E+02   -.666E+00 -.215E+01 0.816E+02   0.542E-01 0.245E+00 -.783E+01   0.581E-05 0.439E-05 0.190E-03
   0.294E+01 0.771E+01 -.753E+02   -.330E+01 -.855E+01 0.832E+02   0.365E+00 0.856E+00 -.785E+01   0.206E-04 0.543E-04 -.462E-05
 -----------------------------------------------------------------------------------------------
   -.698E+01 -.148E+02 -.141E+03   -.346E-12 0.345E-12 0.426E-13   0.698E+01 0.148E+02 0.141E+03   0.646E-03 0.859E-03 0.109E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82920      0.69428      0.43152        -0.003033     -0.003120      0.000717
      2.75129      0.64823      7.37386         0.001189      0.002282     -0.001360
      2.82950      0.68401     14.24595        -0.001658      0.003131     -0.003542
      1.89403      7.52689      6.37991        -0.001081      0.000196     -0.000880
      2.09949      7.58070     13.25289         0.000148     -0.000766      0.001927
      1.90575      7.54485     20.20682        -0.000169     -0.002452     -0.001531
      7.56590      2.11800      0.44679        -0.000508     -0.001886      0.000330
      7.64703      2.09328      7.38380        -0.003088      0.001413     -0.002733
      7.50276      2.13294     14.28465         0.004147     -0.000507     -0.000921
     -2.70320      6.12314      6.36475        -0.001939      0.000331     -0.000161
     -2.90465      6.21519     13.21775        -0.001002      0.001106      0.000872
     -2.73465      6.13392     20.19027        -0.002456     -0.002667     -0.002602
      3.94375      5.44057      0.41286        -0.001810     -0.004671     -0.000327
      3.93476      5.38362      7.32632         0.000419      0.004401      0.000950
      3.91491      5.31639     14.17866        -0.000423     -0.003065     -0.004145
      0.83052      2.92733      6.40993         0.000027     -0.001571      0.000203
      0.83256      2.91720     13.40887         0.007727      0.012495      0.006631
      0.83469      2.91142     20.23387         0.000426      0.002669     -0.000101
      1.91879      7.60081      3.88227        -0.001120     -0.001886     -0.000874
      1.93995      7.55278     10.76975         0.000354      0.001870     -0.000393
      1.90366      7.58091     17.70416        -0.004325     -0.001548      0.000420
      2.92946      0.72592      2.93306        -0.000385     -0.002263     -0.000327
      3.00467      0.71780      9.87164        -0.000738      0.001073     -0.000951
      2.91393      0.67596     16.74776         0.001646      0.000068     -0.000101
     -2.72815      6.15175      3.86358        -0.002275     -0.000169     -0.001364
     -2.74881      6.16484     10.73969         0.000723      0.000996     -0.000282
     -2.73356      6.14719     17.68790         0.001762     -0.001323     -0.000452
      7.45231      2.15938      2.94515        -0.001993     -0.001502     -0.000281
      7.36881      2.16235      9.86626         0.001909      0.000462     -0.004063
      7.44114      2.14652     16.78291        -0.000670     -0.001538      0.000974
      0.82574      2.73538      3.91280        -0.000193      0.001182      0.000160
      0.76444      2.43469     10.97610        -0.002468     -0.003551      0.004480
      0.81384      2.77635     17.73867        -0.000478     -0.007497      0.002327
      3.96158      5.43768      2.91505        -0.001890     -0.001765     -0.003000
      3.96699      5.38314      9.83390         0.000731      0.002605     -0.000651
      3.95687      5.50834     16.68788         0.001981      0.009795     -0.002578
     -0.84298      4.03215      1.70289        -0.003705     -0.003330      0.000401
     -0.82148      4.00078      8.68982        -0.000012     -0.002148     -0.000944
     -0.87108      4.02690     15.53826         0.003496      0.002490      0.002477
      5.62610      4.25247      5.10231        -0.003567     -0.003477      0.000274
      5.69540      4.16783     11.98642         0.005460     -0.002379     -0.001134
      5.61311      4.25058     18.92493        -0.000053      0.000520     -0.003043
      1.71313      5.53041      1.67740         0.001069     -0.003049     -0.000748
      1.71369      5.53547      8.59743         0.002327     -0.000150     -0.000168
      1.70882      5.50867     15.47639        -0.002110      0.002311      0.000073
      3.06352      2.74339      5.14275         0.000819     -0.001165     -0.000078
      3.04979      2.66205     12.08322         0.000415      0.004113     -0.000676
      3.06395      2.74014     18.95459        -0.002308     -0.001575      0.000964
     -0.85901      6.99764      1.65442        -0.001388     -0.001389     -0.000721
     -0.83207      6.99545      8.55807        -0.001320      0.001594     -0.000632
     -0.87664      6.96053     15.44217        -0.001317     -0.002897     -0.003299
      5.66092      1.28927      5.16867        -0.002439      0.000034     -0.001421
      5.66011      1.24368     12.06619         0.000084      0.002984      0.000662
      5.64073      1.27472     18.98011         0.000404     -0.003981      0.001781
      5.03194      1.03570      1.61168        -0.002894     -0.002486     -0.001497
      5.01679      1.04762      8.44324         0.002088      0.000309      0.001318
      5.02614      0.99754     15.43029         0.001691     -0.000653     -0.002729
     -0.25126      7.25690      5.12196        -0.001248     -0.002072     -0.000104
     -0.12916      7.17586     12.13692        -0.001150      0.001465     -0.000611
     -0.24949      7.23724     18.95378        -0.000809     -0.000942      0.002591
      6.15123      3.84208      1.62692        -0.001572     -0.001945     -0.000526
      6.16685      3.84023      8.48073         0.000464      0.001089      0.000998
      6.12469      3.84846     15.48558         0.000750      0.000153     -0.000535
     -1.36495      4.42828      5.09910        -0.001765      0.000203      0.000017
     -1.36223      4.55350     12.07222         0.004514      0.001331     -0.000268
     -1.37664      4.43567     18.93417        -0.002351     -0.000792     -0.000453
      3.15835      3.40965      1.67374        -0.000826     -0.002589      0.000980
      3.10361      3.37922      8.60849         0.002908      0.002711     -0.000948
      3.15884      3.38906     15.57481         0.001829      0.000812      0.006906
      1.61647      4.86043      5.04069         0.000330     -0.001174      0.001423
      1.57947      4.72407     11.83902         0.001785      0.002229     -0.006317
      1.62906      4.86696     18.88490        -0.000727     -0.003616     -0.005232
      0.00526      0.00562      1.90399        -0.001379     -0.001776     -0.000376
      4.75243      8.23795      8.79674         0.002018      0.003585      0.003678
      4.77471      8.28340     15.71402         0.002008      0.001623     -0.010705
     -0.00283     -0.01020      5.36800        -0.000447      0.000477     -0.002210
      9.64133      0.25170     12.08344        -0.000891      0.003535      0.019661
      0.00076      0.00424     19.16953        -0.001323     -0.002088      0.001628
      1.19927      2.07389      1.67201        -0.001458     -0.001862      0.000168
      1.14756      2.03502      8.53214         0.003018      0.003028      0.001245
      1.21177      2.05991     15.58248         0.002192      0.002352      0.000666
      3.57365      6.19432      5.08634        -0.000188      0.000018     -0.000536
      3.54455      6.06853     12.00098         0.000649      0.003623     -0.000680
      3.58434      6.19906     18.94428        -0.000791     -0.001667     -0.001435
      7.16423      0.00388      1.66139        -0.001351     -0.002139     -0.000104
      7.13904     -0.00821      8.51957         0.002127     -0.000048     -0.000109
      7.16890     -0.00498     15.53134         0.000344     -0.000638     -0.000610
      2.38396      0.00174      5.09153        -0.000231     -0.001056      0.000121
      2.64486     -0.02360     12.03419        -0.001438      0.001267     -0.000261
      2.39426     -0.00357     18.96328        -0.001690     -0.000873     -0.000554
     -3.57917      6.20410      1.64923        -0.000903     -0.001664     -0.000402
     -3.58478      6.18895      8.49687         0.000092      0.002372      0.000392
      5.97018      6.21125     15.50307         0.002211     -0.000244     -0.001831
     -1.19837      2.06166      5.10399        -0.000302      0.000424     -0.000740
      7.93946      2.29619     12.06194        -0.004233      0.002170     -0.000533
     -1.19587      2.07487     18.97995        -0.000729     -0.002127      0.000231
      0.02195      5.48400      6.82279         0.000192     -0.000123     -0.000234
      0.05045      5.40162     13.81968         0.002986     -0.000100     -0.000532
      0.01580      5.49232     20.69166        -0.000563     -0.004038     -0.000272
      4.74827      2.81950      6.79068         0.001403     -0.002072     -0.000230
      4.72717      2.78174     13.80680        -0.001095      0.002980      0.000472
      4.76332      2.78465     20.66894        -0.001059     -0.000293     -0.000447
      4.79384      2.73389      3.38408        -0.001095     -0.002389     -0.000331
      4.75631      2.70516     10.24881         0.001339      0.000872      0.000391
      4.79770      2.70402     17.26589         0.001372     -0.004583     -0.000292
     -0.01548      5.55430      3.36480        -0.000424     -0.002100      0.000010
     -0.01235      5.60294     10.25867         0.000469      0.002487     -0.000788
     -0.01951      5.54053     17.23413        -0.001862      0.002805     -0.000572
      3.67839      0.25626      1.65654        -0.000438     -0.002390     -0.000480
      3.67829      0.24924      8.54769        -0.000382     -0.001773      0.001572
      3.67092      0.22162     15.47435         0.001488      0.002796      0.000305
      1.10720      8.02761      5.13489        -0.000004     -0.003312      0.000423
      1.20174      7.99445     12.06017        -0.001853     -0.000347     -0.002022
      1.10477      8.01611     18.96735        -0.000741      0.000043      0.000885
      7.50251      3.05976      1.68045         0.001818      0.000183      0.000707
      7.50649      3.04991      8.59127         0.001700      0.000610      0.002002
      7.47178      3.06214     15.53533        -0.001988     -0.001909      0.001044
     -2.71327      5.21691      5.10312         0.003307      0.000694      0.000681
     -2.75764      5.26849     12.00433        -0.000204     -0.000712     -0.003021
     -2.72814      5.21997     18.93871        -0.000643     -0.002013     -0.000754
      3.15874      4.97229      1.67136        -0.001571      0.000181      0.000411
      3.14290      4.94181      8.58733        -0.000350      0.003578      0.000386
      3.15463      4.94902     15.49198         0.002205      0.001888      0.000725
      1.61673      3.30023      5.11964        -0.001544      0.000830     -0.000488
      1.59354      3.18807     12.09009         0.009241      0.006192      0.005612
      1.62140      3.30687     18.95738         0.001132     -0.002086      0.001193
     -4.78967      8.24303      6.34570         0.000400      0.001751     -0.000590
      0.13185      0.42249     13.04853        -0.003682     -0.002071      0.004757
     -0.00255     -0.01409     20.14842        -0.001919     -0.003875      0.000673
      0.00040     -0.00835      2.88227        -0.001436     -0.002785     -0.000081
      0.41551      1.13283     11.59347         0.000229      0.005028      0.013356
      4.76771      8.25304     16.69350         0.001680     -0.000517     -0.005084
      4.70715      8.13128      9.76556         0.006231      0.013415     -0.001245
 -----------------------------------------------------------------------------------
    total drift:                                0.005570     -0.007132      0.000994


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75215509 eV

  energy  without entropy=     -941.75215509  energy(sigma->0) =     -941.75215509
 
 d Force = 0.3304828E-03[ 0.314E-03, 0.346E-03]  d Energy = 0.3367067E-03-0.622E-05
 d Force =-0.5520129E-01[-0.550E-01,-0.554E-01]  d Ewald  =-0.5520159E-01 0.300E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44383     -2.29050     -0.12159
     -2.29050    -49.70331     -1.35533
     -0.12159     -1.35533    -48.88221
  FORCES: max atom, RMS     0.019996    0.004673
  FORCE total and by dimension    0.053891    0.019661
  Stress total and by dimension   84.975824   49.703307
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.140E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3423
 eigenvalue spectrum of G is  6.2255  6.2255  0.2749  0.6431


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61485.50 KBytes
  max/ min on nodes  :       5769.29       4783.48

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.78: real time    9.83


----------------------------------------- Iteration  117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8770165E-02  (-0.4906297E+00)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8748631 magnetization 

 Broyden mixing:
  rms(total) = 0.42866E-01    rms(broyden)= 0.42552E-01
  rms(prec ) = 0.43736E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17329.97859429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10497934
  PAW double counting   =    101792.85557975  -101789.07339411
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74338004
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.74338484 eV

  energy without entropy =     -941.74338484  energy(sigma->0) =     -941.74338484


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1137074E-01  (-0.1270000E-01)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8749797 magnetization 

 Broyden mixing:
  rms(total) = 0.20219E-01    rms(broyden)= 0.20143E-01
  rms(prec ) = 0.21102E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9263
  0.9263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17329.91607848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10102152
  PAW double counting   =    101796.25610628  -101792.48060281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.80662661
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75475558 eV

  energy without entropy =     -941.75475558  energy(sigma->0) =     -941.75475558


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.89: real time    0.89
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.30: real time    1.31

 eigenvalue-minimisations  :  5061
 total energy-change (2. order) : 0.7709364E-03  (-0.3640222E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8744972 magnetization 

 Broyden mixing:
  rms(total) = 0.13059E-01    rms(broyden)= 0.13050E-01
  rms(prec ) = 0.13685E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6608
  1.0420  2.2795

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17329.97834997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10552944
  PAW double counting   =    101795.42335248  -101791.64938873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74655237
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75398464 eV

  energy without entropy =     -941.75398464  energy(sigma->0) =     -941.75398464


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.18

 eigenvalue-minimisations  :  4376
 total energy-change (2. order) : 0.1563933E-03  (-0.2586430E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8739271 magnetization 

 Broyden mixing:
  rms(total) = 0.47686E-02    rms(broyden)= 0.47631E-02
  rms(prec ) = 0.50560E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3137
  2.2414  0.8990  0.8007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17330.04008234
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10985697
  PAW double counting   =    101793.56490211  -101789.78931564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69061386
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75382825 eV

  energy without entropy =     -941.75382825  energy(sigma->0) =     -941.75382825


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.14: real time    1.14
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.55: real time    1.56

 eigenvalue-minimisations  :  6558
 total energy-change (2. order) : 0.6541432E-04  (-0.1463883E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738450 magnetization 

 Broyden mixing:
  rms(total) = 0.26710E-02    rms(broyden)= 0.26707E-02
  rms(prec ) = 0.28242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  2.2869  1.2198  1.2198  0.9225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17330.02663484
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10884999
  PAW double counting   =    101793.50392723  -101789.72737842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70395131
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75376284 eV

  energy without entropy =     -941.75376284  energy(sigma->0) =     -941.75376284


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.99: real time    0.99
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.41

 eigenvalue-minimisations  :  5588
 total energy-change (2. order) : 0.1455061E-05  (-0.1988697E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8739245 magnetization 

 Broyden mixing:
  rms(total) = 0.11432E-02    rms(broyden)= 0.11409E-02
  rms(prec ) = 0.12158E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3770
  2.4357  1.0416  1.0416  1.1831  1.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17330.01634007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10795129
  PAW double counting   =    101793.25141621  -101789.47204418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71616915
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75376138 eV

  energy without entropy =     -941.75376138  energy(sigma->0) =     -941.75376138


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.04: real time    1.04
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.45: real time    1.45

 eigenvalue-minimisations  :  5698
 total energy-change (2. order) : 0.1954395E-05  (-0.3778768E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738372 magnetization 

 Broyden mixing:
  rms(total) = 0.58445E-03    rms(broyden)= 0.58416E-03
  rms(prec ) = 0.61344E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4682
  2.6253  2.1014  1.0085  0.9801  1.0469  1.0469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17330.02459745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10852941
  PAW double counting   =    101793.27863681  -101789.49889426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70885845
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75375943 eV

  energy without entropy =     -941.75375943  energy(sigma->0) =     -941.75375943


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  117(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4501
 total energy-change (2. order) :-0.1520384E-06  (-0.8768793E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738372 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.97697596
  -Hartree energ DENC   =    -17330.02497380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10847004
  PAW double counting   =    101793.28024509  -101789.49873592
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71018950
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75375958 eV

  energy without entropy =     -941.75375958  energy(sigma->0) =     -941.75375958


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2350       2 -71.5240       3 -71.6034       4 -71.3370       5 -71.8464
       6 -71.2631       7 -71.2304       8 -71.4961       9 -71.6618      10 -71.3205
      11 -71.7924      12 -71.2461      13 -71.2338      14 -71.5252      15 -71.6297
      16 -71.3453      17 -71.8301      18 -71.2719      19 -71.2865      20 -71.8230
      21 -71.3482      22 -71.2078      23 -71.6015      24 -71.4725      25 -71.3035
      26 -71.8188      27 -71.3351      28 -71.2181      29 -71.6587      30 -71.5071
      31 -71.2890      32 -72.2956      33 -71.3600      34 -71.2037      35 -71.6031
      36 -71.4611      37 -71.4500      38 -71.7994      39 -71.7712      40 -71.5454
      41 -72.1143      42 -71.5347      43 -71.4417      44 -71.7509      45 -71.7886
      46 -71.5564      47 -72.0725      48 -71.5408      49 -71.4515      50 -71.7824
      51 -71.7543      52 -71.5334      53 -72.1411      54 -71.5435      55 -71.4282
      56 -71.7442      57 -71.7370      58 -71.5080      59 -72.1727      60 -71.5137
      61 -71.4262      62 -71.7423      63 -71.7443      64 -71.5131      65 -72.1345
      66 -71.5021      67 -71.4243      68 -71.7640      69 -71.7490      70 -71.5233
      71 -72.1535      72 -71.5159      73 -70.9002      74 -71.2886      75 -71.2018
      76 -70.9972      77 -73.8257      78 -70.9706      79 -44.2963      80 -44.7691
      81 -44.5175      82 -44.4133      83 -45.2996      84 -44.4164      85 -44.3098
      86 -44.5965      87 -44.6108      88 -44.4046      89 -45.0084      90 -44.3763
      91 -44.3068      92 -44.5939      93 -44.6231      94 -44.3906      95 -45.1442
      96 -44.3700      97 -44.8458      98 -45.0299      99 -44.6469     100 -44.6993
     101 -45.0319     102 -44.5730     103 -44.6613     104 -45.1030     105 -44.7791
     106 -44.5651     107 -44.9691     108 -44.7408     109 -86.2656     110 -86.5943
     111 -86.5773     112 -86.3532     113 -86.9208     114 -86.3512     115 -86.2673
     116 -86.6085     117 -86.5974     118 -86.3540     119 -86.8876     120 -86.3424
     121 -86.2621     122 -86.5975     123 -86.5928     124 -86.3647     125 -87.0195
     126 -86.3566     127 -35.7322     128 -37.7363     129 -35.6795     130 -35.6260
     131 -36.3994     132 -35.8956     133 -36.1021
 
 
 
 E-fermi :   2.3140     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2912      2.00000
      3     -36.2126      2.00000
      4     -36.1536      2.00000
      5     -36.1504      2.00000
      6     -36.1480      2.00000
      7     -36.0961      2.00000
      8     -35.9533      2.00000
      9     -35.8949      2.00000
     10     -35.8873      2.00000
     11     -35.8588      2.00000
     12     -35.8254      2.00000
     13     -35.7710      2.00000
     14     -35.7588      2.00000
     15     -35.7468      2.00000
     16     -35.7364      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6917      2.00000
     20     -35.6846      2.00000
     21     -35.6522      2.00000
     22     -35.5391      2.00000
     23     -35.5375      2.00000
     24     -35.5279      2.00000
     25     -35.5148      2.00000
     26     -35.5018      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.7870      2.00000
     32     -18.6430      2.00000
     33     -18.6133      2.00000
     34     -18.4040      2.00000
     35     -18.3525      2.00000
     36     -18.3156      2.00000
     37     -18.3041      2.00000
     38     -18.2823      2.00000
     39     -18.2387      2.00000
     40     -18.2253      2.00000
     41     -18.0913      2.00000
     42     -18.0786      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0213      2.00000
     46     -18.0126      2.00000
     47     -17.9638      2.00000
     48     -17.8836      2.00000
     49     -17.8824      2.00000
     50     -17.7011      2.00000
     51     -17.6135      2.00000
     52     -17.5693      2.00000
     53     -17.5327      2.00000
     54     -17.4995      2.00000
     55     -17.4595      2.00000
     56     -17.4361      2.00000
     57     -17.4187      2.00000
     58     -17.3643      2.00000
     59     -17.3536      2.00000
     60     -17.3453      2.00000
     61     -17.2989      2.00000
     62     -17.2885      2.00000
     63     -17.2797      2.00000
     64     -17.2631      2.00000
     65     -17.2296      2.00000
     66     -17.1947      2.00000
     67     -17.1888      2.00000
     68     -17.1817      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1536      2.00000
     72     -17.1324      2.00000
     73     -17.1076      2.00000
     74     -17.0968      2.00000
     75     -17.0756      2.00000
     76     -17.0594      2.00000
     77     -17.0567      2.00000
     78     -17.0502      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0078      2.00000
     82     -17.0039      2.00000
     83     -16.9989      2.00000
     84     -16.9915      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9520      2.00000
     88     -16.9502      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9095      2.00000
     92     -16.9020      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8639      2.00000
     98     -16.8476      2.00000
     99     -16.8346      2.00000
    100     -16.8268      2.00000
    101     -16.8232      2.00000
    102     -16.8204      2.00000
    103     -16.8174      2.00000
    104     -16.7885      2.00000
    105     -16.7765      2.00000
    106     -16.7698      2.00000
    107     -16.7628      2.00000
    108     -16.7578      2.00000
    109     -16.7556      2.00000
    110     -16.7307      2.00000
    111     -16.7217      2.00000
    112     -16.7079      2.00000
    113     -16.6924      2.00000
    114     -16.6896      2.00000
    115     -16.6878      2.00000
    116     -16.6778      2.00000
    117     -16.6719      2.00000
    118     -16.6657      2.00000
    119     -16.6627      2.00000
    120     -16.6533      2.00000
    121     -16.6361      2.00000
    122     -16.6316      2.00000
    123     -16.6000      2.00000
    124     -16.5959      2.00000
    125     -16.5730      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4621      2.00000
    133     -16.4577      2.00000
    134     -16.4424      2.00000
    135     -16.4309      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3408      2.00000
    140     -15.8831      2.00000
    141     -15.7449      2.00000
    142     -15.7375      2.00000
    143     -15.7143      2.00000
    144     -15.5903      2.00000
    145     -15.5698      2.00000
    146     -15.5335      2.00000
    147     -15.4662      2.00000
    148     -15.4347      2.00000
    149     -15.4066      2.00000
    150     -15.3862      2.00000
    151     -15.3771      2.00000
    152     -15.3678      2.00000
    153     -15.3652      2.00000
    154     -15.3502      2.00000
    155     -15.3061      2.00000
    156     -15.2732      2.00000
    157     -15.2685      2.00000
    158     -15.2263      2.00000
    159     -15.2169      2.00000
    160     -15.2107      2.00000
    161     -15.2028      2.00000
    162     -15.1918      2.00000
    163     -15.1809      2.00000
    164     -15.1761      2.00000
    165     -15.1575      2.00000
    166     -15.1525      2.00000
    167     -15.1451      2.00000
    168     -15.1311      2.00000
    169     -15.1271      2.00000
    170     -15.0930      2.00000
    171     -15.0839      2.00000
    172     -15.0694      2.00000
    173     -15.0582      2.00000
    174     -15.0564      2.00000
    175     -15.0255      2.00000
    176     -14.9786      2.00000
    177     -14.9720      2.00000
    178     -14.9680      2.00000
    179     -14.9576      2.00000
    180     -14.9522      2.00000
    181     -14.9477      2.00000
    182     -14.9346      2.00000
    183     -14.9311      2.00000
    184     -14.9261      2.00000
    185     -14.8912      2.00000
    186     -14.8537      2.00000
    187     -14.8484      2.00000
    188     -14.8386      2.00000
    189     -14.8349      2.00000
    190     -14.8337      2.00000
    191     -14.8121      2.00000
    192     -14.7571      2.00000
    193     -14.7542      2.00000
    194     -14.7466      2.00000
    195     -14.7423      2.00000
    196     -14.5688      2.00000
    197     -14.5389      2.00000
    198     -14.4484      2.00000
    199      -6.5156      2.00000
    200      -5.5322      2.00000
    201      -5.2639      2.00000
    202      -5.2256      2.00000
    203      -5.1543      2.00000
    204      -5.1230      2.00000
    205      -4.9764      2.00000
    206      -4.9541      2.00000
    207      -4.9394      2.00000
    208      -4.9248      2.00000
    209      -4.9141      2.00000
    210      -4.8148      2.00000
    211      -4.7352      2.00000
    212      -4.7288      2.00000
    213      -4.6807      2.00000
    214      -4.6717      2.00000
    215      -4.6428      2.00000
    216      -4.5870      2.00000
    217      -4.5868      2.00000
    218      -3.5754      2.00000
    219      -3.3848      2.00000
    220      -3.3305      2.00000
    221      -3.2340      2.00000
    222      -3.1855      2.00000
    223      -3.0917      2.00000
    224      -3.0855      2.00000
    225      -3.0661      2.00000
    226      -3.0437      2.00000
    227      -3.0238      2.00000
    228      -3.0164      2.00000
    229      -2.9823      2.00000
    230      -2.9316      2.00000
    231      -2.9189      2.00000
    232      -2.8918      2.00000
    233      -2.8751      2.00000
    234      -2.8417      2.00000
    235      -2.8309      2.00000
    236      -2.8290      2.00000
    237      -2.8142      2.00000
    238      -2.8116      2.00000
    239      -2.7898      2.00000
    240      -2.7641      2.00000
    241      -2.7489      2.00000
    242      -2.7448      2.00000
    243      -2.7243      2.00000
    244      -2.7122      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6208      2.00000
    250      -2.6137      2.00000
    251      -2.5991      2.00000
    252      -2.5581      2.00000
    253      -2.5496      2.00000
    254      -2.5289      2.00000
    255      -2.5267      2.00000
    256      -2.5206      2.00000
    257      -2.4711      2.00000
    258      -2.4591      2.00000
    259      -2.4403      2.00000
    260      -2.4368      2.00000
    261      -2.3601      2.00000
    262      -2.3553      2.00000
    263      -2.3487      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3185      2.00000
    267      -2.2948      2.00000
    268      -2.2931      2.00000
    269      -2.2900      2.00000
    270      -2.2131      2.00000
    271      -2.1929      2.00000
    272      -2.1905      2.00000
    273      -2.1656      2.00000
    274      -2.1643      2.00000
    275      -2.0868      2.00000
    276      -1.9416      2.00000
    277      -1.6289      2.00000
    278      -1.4514      2.00000
    279      -1.3574      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0545      2.00000
    283      -1.0435      2.00000
    284      -0.9987      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8953      2.00000
    288      -0.8651      2.00000
    289      -0.8407      2.00000
    290      -0.8253      2.00000
    291      -0.8000      2.00000
    292      -0.7478      2.00000
    293      -0.7258      2.00000
    294      -0.7119      2.00000
    295      -0.7004      2.00000
    296      -0.6763      2.00000
    297      -0.6318      2.00000
    298      -0.6194      2.00000
    299      -0.6064      2.00000
    300      -0.6007      2.00000
    301      -0.5782      2.00000
    302      -0.5743      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5150      2.00000
    307      -0.4557      2.00000
    308      -0.4447      2.00000
    309      -0.4302      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3939      2.00000
    314      -0.3834      2.00000
    315      -0.3781      2.00000
    316      -0.3554      2.00000
    317      -0.3069      2.00000
    318      -0.2941      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2378      2.00000
    324      -0.2342      2.00000
    325      -0.1811      2.00000
    326      -0.1779      2.00000
    327      -0.1711      2.00000
    328      -0.1277      2.00000
    329      -0.1179      2.00000
    330      -0.1134      2.00000
    331      -0.1069      2.00000
    332      -0.1019      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0344      2.00000
    336      -0.0146      2.00000
    337      -0.0036      2.00000
    338       0.0093      2.00000
    339       0.0952      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1245      2.00000
    343       0.1407      2.00000
    344       0.1572      2.00000
    345       0.1964      2.00000
    346       0.1996      2.00000
    347       0.2151      2.00000
    348       0.2231      2.00000
    349       0.2495      2.00000
    350       0.2561      2.00000
    351       0.2661      2.00000
    352       0.2914      2.00000
    353       0.2996      2.00000
    354       0.3169      2.00000
    355       0.3688      2.00000
    356       0.3759      2.00000
    357       0.3974      2.00000
    358       0.4020      2.00000
    359       0.4156      2.00000
    360       0.4291      2.00000
    361       0.4442      2.00000
    362       0.4464      2.00000
    363       0.5162      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6487      2.00000
    367       0.6507      2.00000
    368       0.7291      2.00000
    369       0.7770      2.00000
    370       0.8171      2.00000
    371       0.8445      2.00000
    372       0.8808      2.00000
    373       0.8890      2.00000
    374       0.9092      2.00000
    375       0.9525      2.00000
    376       0.9826      2.00000
    377       0.9880      2.00000
    378       1.0065      2.00000
    379       1.0323      2.00000
    380       1.0712      2.00000
    381       1.0961      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1402      2.00000
    385       1.1576      2.00000
    386       1.1634      2.00000
    387       1.2165      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2766      2.00000
    394       1.2824      2.00000
    395       1.3275      2.00000
    396       1.3375      2.00000
    397       1.3779      2.00000
    398       1.3924      2.00000
    399       1.4231      2.00000
    400       1.4392      2.00000
    401       1.4468      2.00000
    402       1.4573      2.00000
    403       1.4631      2.00000
    404       1.4685      2.00000
    405       1.4794      2.00000
    406       1.4981      2.00000
    407       1.5053      2.00000
    408       1.5389      2.00000
    409       1.5514      2.00000
    410       1.5575      2.00000
    411       1.5765      2.00000
    412       1.5821      2.00000
    413       1.6011      2.00000
    414       1.6097      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6639      2.00000
    418       1.6899      2.00000
    419       1.7151      2.00000
    420       1.7444      2.00000
    421       1.7511      2.00000
    422       1.7860      2.00000
    423       1.8075      2.00000
    424       1.8110      2.00000
    425       1.8346      2.00000
    426       1.8791      2.00000
    427       1.9102      2.00000
    428       1.9159      2.00000
    429       1.9243      2.00000
    430       1.9908      2.00000
    431       1.9923      2.00000
    432       2.0128      2.00000
    433       6.8275      0.00000
    434       7.6266      0.00000
    435       7.7322      0.00000
    436       8.0563      0.00000
    437       8.1468      0.00000
    438       8.1961      0.00000
    439       8.2251      0.00000
    440       8.4047      0.00000
    441       8.4540      0.00000
    442       8.5007      0.00000
    443       8.5253      0.00000
    444       8.5586      0.00000
    445       8.5681      0.00000
    446       8.5749      0.00000
    447       8.6108      0.00000
    448       8.6626      0.00000
    449       8.6777      0.00000
    450       8.7046      0.00000
    451       8.7126      0.00000
    452       8.7504      0.00000
    453       8.7664      0.00000
    454       8.7725      0.00000
    455       8.8368      0.00000
    456       8.8436      0.00000
    457       8.8587      0.00000
    458       8.8619      0.00000
    459       8.9020      0.00000
    460       8.9301      0.00000
    461       8.9383      0.00000
    462       8.9508      0.00000
    463       8.9608      0.00000
    464       8.9775      0.00000
    465       8.9867      0.00000
    466       8.9984      0.00000
    467       9.0429      0.00000
    468       9.0751      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1408      0.00000
    472       9.1698      0.00000
    473       9.1810      0.00000
    474       9.2046      0.00000
    475       9.2204      0.00000
    476       9.2370      0.00000
    477       9.2674      0.00000
    478       9.2741      0.00000
    479       9.2894      0.00000
    480       9.3095      0.00000
    481       9.3141      0.00000
    482       9.3215      0.00000
    483       9.3312      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3884      0.00000
    487       9.4008      0.00000
    488       9.4238      0.00000
    489       9.4453      0.00000
    490       9.4542      0.00000
    491       9.4631      0.00000
    492       9.4788      0.00000
    493       9.4898      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5817      0.00000
    500       9.5902      0.00000
    501       9.6007      0.00000
    502       9.6265      0.00000
    503       9.6289      0.00000
    504       9.6530      0.00000
    505       9.6655      0.00000
    506       9.6782      0.00000
    507       9.6838      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7275      0.00000
    511       9.7375      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7811      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8163      0.00000
    518       9.8374      0.00000
    519       9.8563      0.00000
    520       9.8616      0.00000
    521       9.8790      0.00000
    522       9.8882      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2912      2.00000
      3     -36.2126      2.00000
      4     -36.1536      2.00000
      5     -36.1503      2.00000
      6     -36.1480      2.00000
      7     -36.0961      2.00000
      8     -35.9533      2.00000
      9     -35.8949      2.00000
     10     -35.8873      2.00000
     11     -35.8588      2.00000
     12     -35.8254      2.00000
     13     -35.7710      2.00000
     14     -35.7588      2.00000
     15     -35.7468      2.00000
     16     -35.7364      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6917      2.00000
     20     -35.6846      2.00000
     21     -35.6522      2.00000
     22     -35.5391      2.00000
     23     -35.5375      2.00000
     24     -35.5279      2.00000
     25     -35.5148      2.00000
     26     -35.5018      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.8107      2.00000
     32     -18.6935      2.00000
     33     -18.5602      2.00000
     34     -18.3713      2.00000
     35     -18.3566      2.00000
     36     -18.3228      2.00000
     37     -18.3153      2.00000
     38     -18.2529      2.00000
     39     -18.2380      2.00000
     40     -18.1954      2.00000
     41     -18.1110      2.00000
     42     -18.1046      2.00000
     43     -18.0448      2.00000
     44     -18.0317      2.00000
     45     -18.0089      2.00000
     46     -17.9922      2.00000
     47     -17.9813      2.00000
     48     -17.9122      2.00000
     49     -17.8507      2.00000
     50     -17.6754      2.00000
     51     -17.6431      2.00000
     52     -17.5394      2.00000
     53     -17.5257      2.00000
     54     -17.5059      2.00000
     55     -17.4781      2.00000
     56     -17.4520      2.00000
     57     -17.3907      2.00000
     58     -17.3703      2.00000
     59     -17.3358      2.00000
     60     -17.3267      2.00000
     61     -17.3148      2.00000
     62     -17.3041      2.00000
     63     -17.2872      2.00000
     64     -17.2304      2.00000
     65     -17.2142      2.00000
     66     -17.2059      2.00000
     67     -17.2007      2.00000
     68     -17.1842      2.00000
     69     -17.1780      2.00000
     70     -17.1664      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1102      2.00000
     75     -17.0816      2.00000
     76     -17.0697      2.00000
     77     -17.0646      2.00000
     78     -17.0409      2.00000
     79     -17.0392      2.00000
     80     -17.0219      2.00000
     81     -17.0172      2.00000
     82     -17.0101      2.00000
     83     -16.9963      2.00000
     84     -16.9904      2.00000
     85     -16.9808      2.00000
     86     -16.9667      2.00000
     87     -16.9625      2.00000
     88     -16.9569      2.00000
     89     -16.9452      2.00000
     90     -16.9287      2.00000
     91     -16.9202      2.00000
     92     -16.9149      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8824      2.00000
     96     -16.8609      2.00000
     97     -16.8559      2.00000
     98     -16.8484      2.00000
     99     -16.8411      2.00000
    100     -16.8231      2.00000
    101     -16.8181      2.00000
    102     -16.8080      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7834      2.00000
    106     -16.7741      2.00000
    107     -16.7596      2.00000
    108     -16.7551      2.00000
    109     -16.7453      2.00000
    110     -16.7414      2.00000
    111     -16.7295      2.00000
    112     -16.7128      2.00000
    113     -16.7062      2.00000
    114     -16.7035      2.00000
    115     -16.6906      2.00000
    116     -16.6883      2.00000
    117     -16.6731      2.00000
    118     -16.6691      2.00000
    119     -16.6482      2.00000
    120     -16.6326      2.00000
    121     -16.6244      2.00000
    122     -16.6204      2.00000
    123     -16.5985      2.00000
    124     -16.5882      2.00000
    125     -16.5799      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5476      2.00000
    130     -16.5367      2.00000
    131     -16.5284      2.00000
    132     -16.4807      2.00000
    133     -16.4662      2.00000
    134     -16.4352      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3943      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8703      2.00000
    141     -15.7649      2.00000
    142     -15.7487      2.00000
    143     -15.6723      2.00000
    144     -15.5802      2.00000
    145     -15.5494      2.00000
    146     -15.5261      2.00000
    147     -15.4937      2.00000
    148     -15.4581      2.00000
    149     -15.4053      2.00000
    150     -15.3899      2.00000
    151     -15.3764      2.00000
    152     -15.3682      2.00000
    153     -15.3585      2.00000
    154     -15.3414      2.00000
    155     -15.3019      2.00000
    156     -15.2891      2.00000
    157     -15.2784      2.00000
    158     -15.2454      2.00000
    159     -15.2138      2.00000
    160     -15.2062      2.00000
    161     -15.2004      2.00000
    162     -15.1960      2.00000
    163     -15.1897      2.00000
    164     -15.1796      2.00000
    165     -15.1730      2.00000
    166     -15.1672      2.00000
    167     -15.1498      2.00000
    168     -15.1394      2.00000
    169     -15.1074      2.00000
    170     -15.0948      2.00000
    171     -15.0775      2.00000
    172     -15.0691      2.00000
    173     -15.0492      2.00000
    174     -15.0403      2.00000
    175     -15.0305      2.00000
    176     -15.0075      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9362      2.00000
    182     -14.9212      2.00000
    183     -14.9097      2.00000
    184     -14.8947      2.00000
    185     -14.8817      2.00000
    186     -14.8674      2.00000
    187     -14.8557      2.00000
    188     -14.8451      2.00000
    189     -14.8278      2.00000
    190     -14.8216      2.00000
    191     -14.7902      2.00000
    192     -14.7657      2.00000
    193     -14.7547      2.00000
    194     -14.7387      2.00000
    195     -14.7228      2.00000
    196     -14.5568      2.00000
    197     -14.5288      2.00000
    198     -14.4514      2.00000
    199      -6.5241      2.00000
    200      -5.4195      2.00000
    201      -5.3323      2.00000
    202      -5.2454      2.00000
    203      -5.0849      2.00000
    204      -5.0778      2.00000
    205      -4.9954      2.00000
    206      -4.9765      2.00000
    207      -4.9537      2.00000
    208      -4.9326      2.00000
    209      -4.8821      2.00000
    210      -4.8025      2.00000
    211      -4.7879      2.00000
    212      -4.7451      2.00000
    213      -4.6976      2.00000
    214      -4.6777      2.00000
    215      -4.6644      2.00000
    216      -4.6011      2.00000
    217      -4.5335      2.00000
    218      -3.7064      2.00000
    219      -3.4737      2.00000
    220      -3.3764      2.00000
    221      -3.2545      2.00000
    222      -3.2055      2.00000
    223      -3.1528      2.00000
    224      -3.1336      2.00000
    225      -3.1096      2.00000
    226      -3.0919      2.00000
    227      -3.0590      2.00000
    228      -3.0140      2.00000
    229      -3.0025      2.00000
    230      -2.9601      2.00000
    231      -2.9576      2.00000
    232      -2.9496      2.00000
    233      -2.9351      2.00000
    234      -2.8990      2.00000
    235      -2.8554      2.00000
    236      -2.8324      2.00000
    237      -2.7916      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7364      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7017      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6681      2.00000
    247      -2.6423      2.00000
    248      -2.6311      2.00000
    249      -2.6225      2.00000
    250      -2.5890      2.00000
    251      -2.5815      2.00000
    252      -2.5780      2.00000
    253      -2.5647      2.00000
    254      -2.5314      2.00000
    255      -2.5110      2.00000
    256      -2.4893      2.00000
    257      -2.4794      2.00000
    258      -2.4433      2.00000
    259      -2.4171      2.00000
    260      -2.3916      2.00000
    261      -2.3879      2.00000
    262      -2.3738      2.00000
    263      -2.3419      2.00000
    264      -2.3326      2.00000
    265      -2.2933      2.00000
    266      -2.2851      2.00000
    267      -2.2509      2.00000
    268      -2.2161      2.00000
    269      -2.1998      2.00000
    270      -2.1862      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1207      2.00000
    274      -2.0797      2.00000
    275      -2.0224      2.00000
    276      -1.9437      2.00000
    277      -1.6217      2.00000
    278      -1.4831      2.00000
    279      -1.2252      2.00000
    280      -1.1515      2.00000
    281      -1.0902      2.00000
    282      -1.0348      2.00000
    283      -1.0038      2.00000
    284      -0.9889      2.00000
    285      -0.9587      2.00000
    286      -0.8694      2.00000
    287      -0.8510      2.00000
    288      -0.8378      2.00000
    289      -0.8091      2.00000
    290      -0.7844      2.00000
    291      -0.7704      2.00000
    292      -0.7438      2.00000
    293      -0.7335      2.00000
    294      -0.7208      2.00000
    295      -0.6910      2.00000
    296      -0.6822      2.00000
    297      -0.6761      2.00000
    298      -0.6368      2.00000
    299      -0.6215      2.00000
    300      -0.6074      2.00000
    301      -0.5844      2.00000
    302      -0.5588      2.00000
    303      -0.5508      2.00000
    304      -0.5441      2.00000
    305      -0.5321      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4068      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3447      2.00000
    316      -0.3343      2.00000
    317      -0.3074      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2828      2.00000
    321      -0.2619      2.00000
    322      -0.2346      2.00000
    323      -0.2317      2.00000
    324      -0.2242      2.00000
    325      -0.2172      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1585      2.00000
    330      -0.1326      2.00000
    331      -0.1189      2.00000
    332      -0.1181      2.00000
    333      -0.0870      2.00000
    334      -0.0752      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0089      2.00000
    339       0.0307      2.00000
    340       0.0419      2.00000
    341       0.0599      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2033      2.00000
    348       0.2124      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2571      2.00000
    352       0.2788      2.00000
    353       0.3022      2.00000
    354       0.3299      2.00000
    355       0.3452      2.00000
    356       0.3779      2.00000
    357       0.4103      2.00000
    358       0.4231      2.00000
    359       0.4602      2.00000
    360       0.4748      2.00000
    361       0.4907      2.00000
    362       0.5311      2.00000
    363       0.5473      2.00000
    364       0.5578      2.00000
    365       0.6514      2.00000
    366       0.6706      2.00000
    367       0.6814      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7554      2.00000
    371       0.8341      2.00000
    372       0.8586      2.00000
    373       0.9066      2.00000
    374       0.9220      2.00000
    375       0.9747      2.00000
    376       1.0076      2.00000
    377       1.0121      2.00000
    378       1.0480      2.00000
    379       1.0538      2.00000
    380       1.0917      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1568      2.00000
    384       1.1647      2.00000
    385       1.1912      2.00000
    386       1.2002      2.00000
    387       1.2200      2.00000
    388       1.2350      2.00000
    389       1.2521      2.00000
    390       1.2662      2.00000
    391       1.2730      2.00000
    392       1.2872      2.00000
    393       1.2916      2.00000
    394       1.3187      2.00000
    395       1.3376      2.00000
    396       1.3465      2.00000
    397       1.3681      2.00000
    398       1.3736      2.00000
    399       1.3979      2.00000
    400       1.4023      2.00000
    401       1.4139      2.00000
    402       1.4319      2.00000
    403       1.4422      2.00000
    404       1.4700      2.00000
    405       1.4739      2.00000
    406       1.4829      2.00000
    407       1.4982      2.00000
    408       1.5095      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5521      2.00000
    412       1.5697      2.00000
    413       1.6004      2.00000
    414       1.6138      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6525      2.00000
    419       1.6933      2.00000
    420       1.6991      2.00000
    421       1.7150      2.00000
    422       1.7466      2.00000
    423       1.7659      2.00000
    424       1.7874      2.00000
    425       1.8019      2.00000
    426       1.8236      2.00000
    427       1.8298      2.00000
    428       1.8782      2.00000
    429       1.9334      2.00000
    430       1.9691      2.00000
    431       1.9913      2.00000
    432       2.0458      2.00000
    433       7.2549      0.00000
    434       7.9471      0.00000
    435       8.0119      0.00000
    436       8.0719      0.00000
    437       8.0806      0.00000
    438       8.1603      0.00000
    439       8.2373      0.00000
    440       8.3498      0.00000
    441       8.4074      0.00000
    442       8.4382      0.00000
    443       8.4768      0.00000
    444       8.5108      0.00000
    445       8.5729      0.00000
    446       8.5943      0.00000
    447       8.6105      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6694      0.00000
    451       8.7162      0.00000
    452       8.7430      0.00000
    453       8.7669      0.00000
    454       8.8013      0.00000
    455       8.8153      0.00000
    456       8.8287      0.00000
    457       8.8630      0.00000
    458       8.8850      0.00000
    459       8.9060      0.00000
    460       8.9144      0.00000
    461       8.9508      0.00000
    462       8.9798      0.00000
    463       8.9970      0.00000
    464       9.0053      0.00000
    465       9.0330      0.00000
    466       9.0438      0.00000
    467       9.0723      0.00000
    468       9.0898      0.00000
    469       9.1109      0.00000
    470       9.1257      0.00000
    471       9.1479      0.00000
    472       9.1654      0.00000
    473       9.1769      0.00000
    474       9.2034      0.00000
    475       9.2197      0.00000
    476       9.2298      0.00000
    477       9.2381      0.00000
    478       9.2563      0.00000
    479       9.2612      0.00000
    480       9.2712      0.00000
    481       9.3007      0.00000
    482       9.3143      0.00000
    483       9.3322      0.00000
    484       9.3391      0.00000
    485       9.3663      0.00000
    486       9.3711      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4149      0.00000
    490       9.4219      0.00000
    491       9.4377      0.00000
    492       9.4415      0.00000
    493       9.4639      0.00000
    494       9.4803      0.00000
    495       9.4953      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5349      0.00000
    499       9.5522      0.00000
    500       9.5656      0.00000
    501       9.5739      0.00000
    502       9.6017      0.00000
    503       9.6089      0.00000
    504       9.6143      0.00000
    505       9.6246      0.00000
    506       9.6381      0.00000
    507       9.6434      0.00000
    508       9.6598      0.00000
    509       9.6786      0.00000
    510       9.6859      0.00000
    511       9.7069      0.00000
    512       9.7118      0.00000
    513       9.7129      0.00000
    514       9.7325      0.00000
    515       9.7665      0.00000
    516       9.7815      0.00000
    517       9.8061      0.00000
    518       9.8214      0.00000
    519       9.8423      0.00000
    520       9.8508      0.00000
    521       9.8566      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2912      2.00000
      3     -36.2126      2.00000
      4     -36.1536      2.00000
      5     -36.1504      2.00000
      6     -36.1480      2.00000
      7     -36.0961      2.00000
      8     -35.9533      2.00000
      9     -35.8949      2.00000
     10     -35.8873      2.00000
     11     -35.8588      2.00000
     12     -35.8254      2.00000
     13     -35.7710      2.00000
     14     -35.7588      2.00000
     15     -35.7468      2.00000
     16     -35.7364      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6917      2.00000
     20     -35.6846      2.00000
     21     -35.6522      2.00000
     22     -35.5391      2.00000
     23     -35.5375      2.00000
     24     -35.5279      2.00000
     25     -35.5148      2.00000
     26     -35.5018      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.8187      2.00000
     32     -18.6499      2.00000
     33     -18.6007      2.00000
     34     -18.3733      2.00000
     35     -18.3538      2.00000
     36     -18.3233      2.00000
     37     -18.3075      2.00000
     38     -18.2612      2.00000
     39     -18.2266      2.00000
     40     -18.2069      2.00000
     41     -18.1148      2.00000
     42     -18.1030      2.00000
     43     -18.0380      2.00000
     44     -18.0295      2.00000
     45     -18.0166      2.00000
     46     -17.9937      2.00000
     47     -17.9831      2.00000
     48     -17.9133      2.00000
     49     -17.8496      2.00000
     50     -17.6538      2.00000
     51     -17.6286      2.00000
     52     -17.5714      2.00000
     53     -17.5242      2.00000
     54     -17.4878      2.00000
     55     -17.4689      2.00000
     56     -17.4314      2.00000
     57     -17.4189      2.00000
     58     -17.3932      2.00000
     59     -17.3543      2.00000
     60     -17.3290      2.00000
     61     -17.3110      2.00000
     62     -17.2994      2.00000
     63     -17.2672      2.00000
     64     -17.2211      2.00000
     65     -17.2173      2.00000
     66     -17.2112      2.00000
     67     -17.2051      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1689      2.00000
     71     -17.1626      2.00000
     72     -17.1318      2.00000
     73     -17.1209      2.00000
     74     -17.1007      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0565      2.00000
     78     -17.0456      2.00000
     79     -17.0382      2.00000
     80     -17.0266      2.00000
     81     -17.0144      2.00000
     82     -17.0083      2.00000
     83     -17.0004      2.00000
     84     -16.9856      2.00000
     85     -16.9747      2.00000
     86     -16.9698      2.00000
     87     -16.9655      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9117      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8653      2.00000
     97     -16.8554      2.00000
     98     -16.8446      2.00000
     99     -16.8429      2.00000
    100     -16.8257      2.00000
    101     -16.8214      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7898      2.00000
    105     -16.7839      2.00000
    106     -16.7758      2.00000
    107     -16.7670      2.00000
    108     -16.7545      2.00000
    109     -16.7470      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7217      2.00000
    113     -16.7086      2.00000
    114     -16.6962      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6797      2.00000
    118     -16.6590      2.00000
    119     -16.6447      2.00000
    120     -16.6347      2.00000
    121     -16.6267      2.00000
    122     -16.6139      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5767      2.00000
    126     -16.5688      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4644      2.00000
    134     -16.4342      2.00000
    135     -16.4300      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3349      2.00000
    140     -15.8657      2.00000
    141     -15.7598      2.00000
    142     -15.7272      2.00000
    143     -15.6893      2.00000
    144     -15.5985      2.00000
    145     -15.5611      2.00000
    146     -15.5355      2.00000
    147     -15.4946      2.00000
    148     -15.4410      2.00000
    149     -15.4070      2.00000
    150     -15.3926      2.00000
    151     -15.3824      2.00000
    152     -15.3742      2.00000
    153     -15.3489      2.00000
    154     -15.3293      2.00000
    155     -15.3162      2.00000
    156     -15.2857      2.00000
    157     -15.2681      2.00000
    158     -15.2386      2.00000
    159     -15.2212      2.00000
    160     -15.2139      2.00000
    161     -15.1989      2.00000
    162     -15.1951      2.00000
    163     -15.1837      2.00000
    164     -15.1785      2.00000
    165     -15.1739      2.00000
    166     -15.1627      2.00000
    167     -15.1561      2.00000
    168     -15.1356      2.00000
    169     -15.1093      2.00000
    170     -15.0954      2.00000
    171     -15.0761      2.00000
    172     -15.0686      2.00000
    173     -15.0477      2.00000
    174     -15.0401      2.00000
    175     -15.0270      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9894      2.00000
    179     -14.9754      2.00000
    180     -14.9592      2.00000
    181     -14.9333      2.00000
    182     -14.9226      2.00000
    183     -14.9116      2.00000
    184     -14.8916      2.00000
    185     -14.8875      2.00000
    186     -14.8656      2.00000
    187     -14.8548      2.00000
    188     -14.8401      2.00000
    189     -14.8303      2.00000
    190     -14.8206      2.00000
    191     -14.7896      2.00000
    192     -14.7644      2.00000
    193     -14.7568      2.00000
    194     -14.7378      2.00000
    195     -14.7240      2.00000
    196     -14.5571      2.00000
    197     -14.5284      2.00000
    198     -14.4514      2.00000
    199      -6.5218      2.00000
    200      -5.4206      2.00000
    201      -5.3065      2.00000
    202      -5.2849      2.00000
    203      -5.0865      2.00000
    204      -5.0720      2.00000
    205      -4.9873      2.00000
    206      -4.9634      2.00000
    207      -4.9580      2.00000
    208      -4.9373      2.00000
    209      -4.8809      2.00000
    210      -4.7986      2.00000
    211      -4.7890      2.00000
    212      -4.7488      2.00000
    213      -4.7040      2.00000
    214      -4.6745      2.00000
    215      -4.6631      2.00000
    216      -4.6013      2.00000
    217      -4.5342      2.00000
    218      -3.6557      2.00000
    219      -3.4764      2.00000
    220      -3.3995      2.00000
    221      -3.2729      2.00000
    222      -3.2473      2.00000
    223      -3.1934      2.00000
    224      -3.1381      2.00000
    225      -3.0886      2.00000
    226      -3.0642      2.00000
    227      -3.0478      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9649      2.00000
    232      -2.9558      2.00000
    233      -2.9190      2.00000
    234      -2.9095      2.00000
    235      -2.8598      2.00000
    236      -2.8245      2.00000
    237      -2.7977      2.00000
    238      -2.7893      2.00000
    239      -2.7647      2.00000
    240      -2.7353      2.00000
    241      -2.7271      2.00000
    242      -2.7199      2.00000
    243      -2.7093      2.00000
    244      -2.6979      2.00000
    245      -2.6896      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5869      2.00000
    251      -2.5709      2.00000
    252      -2.5674      2.00000
    253      -2.5521      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4914      2.00000
    257      -2.4754      2.00000
    258      -2.4443      2.00000
    259      -2.4184      2.00000
    260      -2.3898      2.00000
    261      -2.3836      2.00000
    262      -2.3714      2.00000
    263      -2.3431      2.00000
    264      -2.3273      2.00000
    265      -2.3066      2.00000
    266      -2.2796      2.00000
    267      -2.2511      2.00000
    268      -2.2172      2.00000
    269      -2.1958      2.00000
    270      -2.1853      2.00000
    271      -2.1754      2.00000
    272      -2.1433      2.00000
    273      -2.1219      2.00000
    274      -2.0826      2.00000
    275      -2.0191      2.00000
    276      -1.9454      2.00000
    277      -1.6216      2.00000
    278      -1.4424      2.00000
    279      -1.2249      2.00000
    280      -1.1642      2.00000
    281      -1.0980      2.00000
    282      -1.0650      2.00000
    283      -0.9994      2.00000
    284      -0.9869      2.00000
    285      -0.9601      2.00000
    286      -0.8732      2.00000
    287      -0.8527      2.00000
    288      -0.8428      2.00000
    289      -0.8027      2.00000
    290      -0.7892      2.00000
    291      -0.7684      2.00000
    292      -0.7452      2.00000
    293      -0.7394      2.00000
    294      -0.7245      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6588      2.00000
    298      -0.6411      2.00000
    299      -0.6325      2.00000
    300      -0.6208      2.00000
    301      -0.6000      2.00000
    302      -0.5603      2.00000
    303      -0.5479      2.00000
    304      -0.5440      2.00000
    305      -0.5388      2.00000
    306      -0.4922      2.00000
    307      -0.4772      2.00000
    308      -0.4503      2.00000
    309      -0.4481      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3840      2.00000
    313      -0.3795      2.00000
    314      -0.3632      2.00000
    315      -0.3403      2.00000
    316      -0.3231      2.00000
    317      -0.3073      2.00000
    318      -0.3015      2.00000
    319      -0.2848      2.00000
    320      -0.2795      2.00000
    321      -0.2689      2.00000
    322      -0.2409      2.00000
    323      -0.2366      2.00000
    324      -0.2260      2.00000
    325      -0.2146      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1199      2.00000
    332      -0.1143      2.00000
    333      -0.0834      2.00000
    334      -0.0681      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0071      2.00000
    338       0.0133      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1616      2.00000
    347       0.2031      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2437      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3032      2.00000
    354       0.3354      2.00000
    355       0.3420      2.00000
    356       0.3839      2.00000
    357       0.4036      2.00000
    358       0.4304      2.00000
    359       0.4501      2.00000
    360       0.4796      2.00000
    361       0.4916      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5601      2.00000
    365       0.6536      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7103      2.00000
    369       0.7256      2.00000
    370       0.7506      2.00000
    371       0.8283      2.00000
    372       0.8634      2.00000
    373       0.9076      2.00000
    374       0.9527      2.00000
    375       0.9541      2.00000
    376       0.9982      2.00000
    377       1.0080      2.00000
    378       1.0420      2.00000
    379       1.0581      2.00000
    380       1.0888      2.00000
    381       1.1023      2.00000
    382       1.1301      2.00000
    383       1.1397      2.00000
    384       1.1502      2.00000
    385       1.1795      2.00000
    386       1.2163      2.00000
    387       1.2172      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2606      2.00000
    391       1.2643      2.00000
    392       1.2886      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3470      2.00000
    397       1.3726      2.00000
    398       1.3774      2.00000
    399       1.3858      2.00000
    400       1.4145      2.00000
    401       1.4178      2.00000
    402       1.4334      2.00000
    403       1.4451      2.00000
    404       1.4536      2.00000
    405       1.4695      2.00000
    406       1.4846      2.00000
    407       1.4961      2.00000
    408       1.5086      2.00000
    409       1.5202      2.00000
    410       1.5354      2.00000
    411       1.5553      2.00000
    412       1.5796      2.00000
    413       1.5923      2.00000
    414       1.6057      2.00000
    415       1.6221      2.00000
    416       1.6261      2.00000
    417       1.6478      2.00000
    418       1.6622      2.00000
    419       1.6869      2.00000
    420       1.7039      2.00000
    421       1.7205      2.00000
    422       1.7474      2.00000
    423       1.7631      2.00000
    424       1.7882      2.00000
    425       1.8036      2.00000
    426       1.8231      2.00000
    427       1.8323      2.00000
    428       1.8761      2.00000
    429       1.9337      2.00000
    430       1.9692      2.00000
    431       1.9890      2.00000
    432       2.0455      2.00000
    433       7.2622      0.00000
    434       7.8713      0.00000
    435       8.0170      0.00000
    436       8.0873      0.00000
    437       8.1093      0.00000
    438       8.1500      0.00000
    439       8.2934      0.00000
    440       8.3762      0.00000
    441       8.3903      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5070      0.00000
    445       8.5355      0.00000
    446       8.5781      0.00000
    447       8.6320      0.00000
    448       8.6440      0.00000
    449       8.6819      0.00000
    450       8.7107      0.00000
    451       8.7407      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7752      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8689      0.00000
    458       8.8872      0.00000
    459       8.9167      0.00000
    460       8.9194      0.00000
    461       8.9392      0.00000
    462       8.9493      0.00000
    463       8.9893      0.00000
    464       9.0104      0.00000
    465       9.0352      0.00000
    466       9.0368      0.00000
    467       9.0595      0.00000
    468       9.0847      0.00000
    469       9.1078      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1632      0.00000
    474       9.1859      0.00000
    475       9.1967      0.00000
    476       9.2173      0.00000
    477       9.2307      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2881      0.00000
    481       9.2982      0.00000
    482       9.3039      0.00000
    483       9.3261      0.00000
    484       9.3419      0.00000
    485       9.3562      0.00000
    486       9.3668      0.00000
    487       9.3821      0.00000
    488       9.3852      0.00000
    489       9.4032      0.00000
    490       9.4211      0.00000
    491       9.4370      0.00000
    492       9.4444      0.00000
    493       9.4683      0.00000
    494       9.4969      0.00000
    495       9.5044      0.00000
    496       9.5223      0.00000
    497       9.5276      0.00000
    498       9.5534      0.00000
    499       9.5553      0.00000
    500       9.5618      0.00000
    501       9.5751      0.00000
    502       9.5892      0.00000
    503       9.5968      0.00000
    504       9.6162      0.00000
    505       9.6255      0.00000
    506       9.6331      0.00000
    507       9.6386      0.00000
    508       9.6503      0.00000
    509       9.6697      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7246      0.00000
    514       9.7421      0.00000
    515       9.7583      0.00000
    516       9.7759      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8430      0.00000
    520       9.8580      0.00000
    521       9.8626      0.00000
    522       9.8859      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2912      2.00000
      3     -36.2126      2.00000
      4     -36.1536      2.00000
      5     -36.1504      2.00000
      6     -36.1479      2.00000
      7     -36.0961      2.00000
      8     -35.9533      2.00000
      9     -35.8949      2.00000
     10     -35.8873      2.00000
     11     -35.8588      2.00000
     12     -35.8254      2.00000
     13     -35.7710      2.00000
     14     -35.7588      2.00000
     15     -35.7468      2.00000
     16     -35.7364      2.00000
     17     -35.7241      2.00000
     18     -35.7211      2.00000
     19     -35.6917      2.00000
     20     -35.6846      2.00000
     21     -35.6522      2.00000
     22     -35.5391      2.00000
     23     -35.5375      2.00000
     24     -35.5279      2.00000
     25     -35.5148      2.00000
     26     -35.5018      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.7944      2.00000
     32     -18.6552      2.00000
     33     -18.6154      2.00000
     34     -18.3781      2.00000
     35     -18.3621      2.00000
     36     -18.3318      2.00000
     37     -18.2946      2.00000
     38     -18.2686      2.00000
     39     -18.2387      2.00000
     40     -18.2051      2.00000
     41     -18.1119      2.00000
     42     -18.1011      2.00000
     43     -18.0415      2.00000
     44     -18.0373      2.00000
     45     -18.0169      2.00000
     46     -17.9949      2.00000
     47     -17.9770      2.00000
     48     -17.9078      2.00000
     49     -17.8510      2.00000
     50     -17.6691      2.00000
     51     -17.5790      2.00000
     52     -17.5511      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4824      2.00000
     56     -17.4115      2.00000
     57     -17.3918      2.00000
     58     -17.3727      2.00000
     59     -17.3480      2.00000
     60     -17.3303      2.00000
     61     -17.3142      2.00000
     62     -17.3124      2.00000
     63     -17.2866      2.00000
     64     -17.2383      2.00000
     65     -17.2137      2.00000
     66     -17.2118      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1738      2.00000
     70     -17.1733      2.00000
     71     -17.1600      2.00000
     72     -17.1371      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0859      2.00000
     76     -17.0726      2.00000
     77     -17.0647      2.00000
     78     -17.0418      2.00000
     79     -17.0368      2.00000
     80     -17.0220      2.00000
     81     -17.0149      2.00000
     82     -17.0100      2.00000
     83     -16.9983      2.00000
     84     -16.9828      2.00000
     85     -16.9715      2.00000
     86     -16.9655      2.00000
     87     -16.9546      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9281      2.00000
     91     -16.9245      2.00000
     92     -16.9159      2.00000
     93     -16.9044      2.00000
     94     -16.8944      2.00000
     95     -16.8848      2.00000
     96     -16.8654      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8293      2.00000
    101     -16.8221      2.00000
    102     -16.8040      2.00000
    103     -16.7933      2.00000
    104     -16.7869      2.00000
    105     -16.7802      2.00000
    106     -16.7747      2.00000
    107     -16.7691      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7336      2.00000
    111     -16.7275      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6975      2.00000
    116     -16.6781      2.00000
    117     -16.6756      2.00000
    118     -16.6691      2.00000
    119     -16.6495      2.00000
    120     -16.6395      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5912      2.00000
    125     -16.5835      2.00000
    126     -16.5698      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4280      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3629      2.00000
    139     -16.3340      2.00000
    140     -15.8878      2.00000
    141     -15.7439      2.00000
    142     -15.7228      2.00000
    143     -15.6811      2.00000
    144     -15.5910      2.00000
    145     -15.5611      2.00000
    146     -15.5506      2.00000
    147     -15.4737      2.00000
    148     -15.4573      2.00000
    149     -15.4112      2.00000
    150     -15.4089      2.00000
    151     -15.3674      2.00000
    152     -15.3614      2.00000
    153     -15.3436      2.00000
    154     -15.3340      2.00000
    155     -15.3210      2.00000
    156     -15.2908      2.00000
    157     -15.2733      2.00000
    158     -15.2408      2.00000
    159     -15.2181      2.00000
    160     -15.2069      2.00000
    161     -15.2006      2.00000
    162     -15.1952      2.00000
    163     -15.1888      2.00000
    164     -15.1752      2.00000
    165     -15.1714      2.00000
    166     -15.1648      2.00000
    167     -15.1618      2.00000
    168     -15.1323      2.00000
    169     -15.1112      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0686      2.00000
    173     -15.0476      2.00000
    174     -15.0424      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9769      2.00000
    180     -14.9576      2.00000
    181     -14.9343      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8895      2.00000
    185     -14.8863      2.00000
    186     -14.8643      2.00000
    187     -14.8565      2.00000
    188     -14.8463      2.00000
    189     -14.8266      2.00000
    190     -14.8204      2.00000
    191     -14.7899      2.00000
    192     -14.7665      2.00000
    193     -14.7553      2.00000
    194     -14.7392      2.00000
    195     -14.7243      2.00000
    196     -14.5565      2.00000
    197     -14.5279      2.00000
    198     -14.4519      2.00000
    199      -6.5166      2.00000
    200      -5.4321      2.00000
    201      -5.3320      2.00000
    202      -5.2417      2.00000
    203      -5.0821      2.00000
    204      -5.0783      2.00000
    205      -4.9861      2.00000
    206      -4.9732      2.00000
    207      -4.9654      2.00000
    208      -4.9329      2.00000
    209      -4.8781      2.00000
    210      -4.7988      2.00000
    211      -4.7920      2.00000
    212      -4.7474      2.00000
    213      -4.7064      2.00000
    214      -4.6738      2.00000
    215      -4.6602      2.00000
    216      -4.6001      2.00000
    217      -4.5350      2.00000
    218      -3.6535      2.00000
    219      -3.4360      2.00000
    220      -3.3949      2.00000
    221      -3.2736      2.00000
    222      -3.2390      2.00000
    223      -3.1618      2.00000
    224      -3.1056      2.00000
    225      -3.1017      2.00000
    226      -3.0810      2.00000
    227      -3.0782      2.00000
    228      -3.0125      2.00000
    229      -2.9952      2.00000
    230      -2.9775      2.00000
    231      -2.9570      2.00000
    232      -2.9241      2.00000
    233      -2.9162      2.00000
    234      -2.9025      2.00000
    235      -2.8673      2.00000
    236      -2.8276      2.00000
    237      -2.8137      2.00000
    238      -2.7808      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7449      2.00000
    242      -2.7226      2.00000
    243      -2.7134      2.00000
    244      -2.7050      2.00000
    245      -2.6947      2.00000
    246      -2.6685      2.00000
    247      -2.6600      2.00000
    248      -2.6302      2.00000
    249      -2.6140      2.00000
    250      -2.5919      2.00000
    251      -2.5804      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5112      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4161      2.00000
    260      -2.3984      2.00000
    261      -2.3846      2.00000
    262      -2.3741      2.00000
    263      -2.3392      2.00000
    264      -2.3359      2.00000
    265      -2.2969      2.00000
    266      -2.2823      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2017      2.00000
    270      -2.1834      2.00000
    271      -2.1810      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0789      2.00000
    275      -2.0170      2.00000
    276      -1.9444      2.00000
    277      -1.6225      2.00000
    278      -1.5124      2.00000
    279      -1.2282      2.00000
    280      -1.1330      2.00000
    281      -1.0919      2.00000
    282      -1.0394      2.00000
    283      -0.9776      2.00000
    284      -0.9655      2.00000
    285      -0.9538      2.00000
    286      -0.9098      2.00000
    287      -0.8697      2.00000
    288      -0.8233      2.00000
    289      -0.8030      2.00000
    290      -0.7882      2.00000
    291      -0.7665      2.00000
    292      -0.7609      2.00000
    293      -0.7223      2.00000
    294      -0.7138      2.00000
    295      -0.6935      2.00000
    296      -0.6819      2.00000
    297      -0.6749      2.00000
    298      -0.6494      2.00000
    299      -0.6288      2.00000
    300      -0.6239      2.00000
    301      -0.6094      2.00000
    302      -0.5567      2.00000
    303      -0.5503      2.00000
    304      -0.5348      2.00000
    305      -0.5195      2.00000
    306      -0.4910      2.00000
    307      -0.4697      2.00000
    308      -0.4588      2.00000
    309      -0.4476      2.00000
    310      -0.4242      2.00000
    311      -0.3818      2.00000
    312      -0.3805      2.00000
    313      -0.3763      2.00000
    314      -0.3593      2.00000
    315      -0.3486      2.00000
    316      -0.3216      2.00000
    317      -0.3106      2.00000
    318      -0.2965      2.00000
    319      -0.2881      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1788      2.00000
    328      -0.1653      2.00000
    329      -0.1398      2.00000
    330      -0.1300      2.00000
    331      -0.1233      2.00000
    332      -0.1115      2.00000
    333      -0.0868      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0051      2.00000
    338       0.0102      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0747      2.00000
    342       0.0814      2.00000
    343       0.0865      2.00000
    344       0.1186      2.00000
    345       0.1587      2.00000
    346       0.1677      2.00000
    347       0.1997      2.00000
    348       0.2129      2.00000
    349       0.2206      2.00000
    350       0.2406      2.00000
    351       0.2531      2.00000
    352       0.2791      2.00000
    353       0.3007      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3845      2.00000
    357       0.4056      2.00000
    358       0.4232      2.00000
    359       0.4554      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5274      2.00000
    363       0.5511      2.00000
    364       0.5569      2.00000
    365       0.6497      2.00000
    366       0.6531      2.00000
    367       0.6805      2.00000
    368       0.7061      2.00000
    369       0.7231      2.00000
    370       0.8078      2.00000
    371       0.8221      2.00000
    372       0.8699      2.00000
    373       0.9096      2.00000
    374       0.9194      2.00000
    375       0.9546      2.00000
    376       0.9967      2.00000
    377       1.0244      2.00000
    378       1.0467      2.00000
    379       1.0550      2.00000
    380       1.0756      2.00000
    381       1.0881      2.00000
    382       1.1056      2.00000
    383       1.1460      2.00000
    384       1.1714      2.00000
    385       1.1953      2.00000
    386       1.2075      2.00000
    387       1.2235      2.00000
    388       1.2404      2.00000
    389       1.2480      2.00000
    390       1.2562      2.00000
    391       1.2726      2.00000
    392       1.2814      2.00000
    393       1.2928      2.00000
    394       1.3261      2.00000
    395       1.3390      2.00000
    396       1.3488      2.00000
    397       1.3745      2.00000
    398       1.3919      2.00000
    399       1.3961      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4296      2.00000
    403       1.4334      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4805      2.00000
    407       1.5091      2.00000
    408       1.5138      2.00000
    409       1.5213      2.00000
    410       1.5339      2.00000
    411       1.5564      2.00000
    412       1.5757      2.00000
    413       1.5987      2.00000
    414       1.6091      2.00000
    415       1.6167      2.00000
    416       1.6246      2.00000
    417       1.6460      2.00000
    418       1.6669      2.00000
    419       1.6918      2.00000
    420       1.6992      2.00000
    421       1.7151      2.00000
    422       1.7385      2.00000
    423       1.7667      2.00000
    424       1.7809      2.00000
    425       1.8052      2.00000
    426       1.8226      2.00000
    427       1.8394      2.00000
    428       1.8708      2.00000
    429       1.9337      2.00000
    430       1.9686      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2185      0.00000
    434       7.9372      0.00000
    435       7.9932      0.00000
    436       8.0551      0.00000
    437       8.1251      0.00000
    438       8.1391      0.00000
    439       8.2760      0.00000
    440       8.3355      0.00000
    441       8.4065      0.00000
    442       8.4697      0.00000
    443       8.4841      0.00000
    444       8.5117      0.00000
    445       8.5630      0.00000
    446       8.5978      0.00000
    447       8.6108      0.00000
    448       8.6380      0.00000
    449       8.6656      0.00000
    450       8.6966      0.00000
    451       8.7160      0.00000
    452       8.7380      0.00000
    453       8.7716      0.00000
    454       8.7955      0.00000
    455       8.8254      0.00000
    456       8.8435      0.00000
    457       8.8532      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9411      0.00000
    461       8.9583      0.00000
    462       8.9719      0.00000
    463       8.9957      0.00000
    464       9.0158      0.00000
    465       9.0299      0.00000
    466       9.0454      0.00000
    467       9.0546      0.00000
    468       9.0992      0.00000
    469       9.1156      0.00000
    470       9.1411      0.00000
    471       9.1540      0.00000
    472       9.1648      0.00000
    473       9.1859      0.00000
    474       9.2001      0.00000
    475       9.2136      0.00000
    476       9.2245      0.00000
    477       9.2374      0.00000
    478       9.2419      0.00000
    479       9.2574      0.00000
    480       9.2650      0.00000
    481       9.2944      0.00000
    482       9.3126      0.00000
    483       9.3361      0.00000
    484       9.3444      0.00000
    485       9.3567      0.00000
    486       9.3675      0.00000
    487       9.3759      0.00000
    488       9.3860      0.00000
    489       9.4035      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4379      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4900      0.00000
    496       9.5214      0.00000
    497       9.5378      0.00000
    498       9.5518      0.00000
    499       9.5670      0.00000
    500       9.5746      0.00000
    501       9.5862      0.00000
    502       9.5977      0.00000
    503       9.6035      0.00000
    504       9.6143      0.00000
    505       9.6257      0.00000
    506       9.6486      0.00000
    507       9.6593      0.00000
    508       9.6622      0.00000
    509       9.6849      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7170      0.00000
    513       9.7219      0.00000
    514       9.7398      0.00000
    515       9.7645      0.00000
    516       9.7801      0.00000
    517       9.7950      0.00000
    518       9.8072      0.00000
    519       9.8255      0.00000
    520       9.8521      0.00000
    521       9.8629      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.112  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.112   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.073   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.34028-16753.07783-15824.02698     3.88417     2.70105   -51.19043
  Hartree  5565.96677  5665.64276  6098.41742     3.64374     3.38629   -26.14800
  E(xc)   -4054.10234 -4053.41341 -4049.04947     0.14131    -0.23854    -0.09822
  Local   -1894.55008 -2177.74882 -3464.64567    -4.04873   -10.94512    72.56611
  n-local -2183.78500 -2182.87097 -2200.12666     0.08580     1.09998    -0.90823
  augment  1164.28299  1163.48725  1164.38219    -0.25905     0.13240     0.46476
  Kinetic 15142.19714 15124.37512 15062.25501    -5.67293     2.46934     5.18971
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42732   -49.70242   -48.89068    -2.22569    -1.39461    -0.12429
  in kB     -47.35577   -48.60265   -47.80888    -2.17645    -1.36375    -0.12154
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.373E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   0.363E-03 0.290E-03 -.200E-03
   0.977E+02 0.579E+01 0.984E+02   -.117E+03 0.268E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   -.509E-03 -.344E-03 -.501E-05
   0.107E+03 0.729E+01 0.916E+02   -.125E+03 0.301E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.450E-04 -.849E-04 0.299E-03
   -.890E+02 0.379E+01 -.990E+02   0.105E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.112E-03 0.124E-03 -.948E-04
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.880E+01 -.272E+02   -.361E-04 0.547E-04 0.424E-03
   -.905E+02 -.583E+00 -.995E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.115E-03 0.254E-03 -.166E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.962E+00 0.199E+02 0.265E+02   0.237E-04 0.272E-03 -.522E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   0.612E-03 -.170E-03 0.192E-03
   -.656E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.825E+00 0.201E+02 0.250E+02   -.276E-03 0.396E-04 0.172E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.999E+00 -.196E+02 -.267E+02   0.303E-03 0.633E-04 0.452E-04
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.354E+01 -.207E+02 -.274E+02   0.283E-03 0.104E-03 0.319E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.296E+00 -.197E+02 -.275E+02   0.305E-03 0.165E-03 -.184E-05
   -.416E+02 -.821E+02 0.102E+03   0.583E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   0.174E-03 0.445E-03 0.243E-04
   -.366E+02 -.836E+02 0.997E+02   0.533E+02 0.931E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   0.831E-05 -.777E-03 -.384E-03
   -.438E+02 -.917E+02 0.105E+03   0.603E+02 0.996E+02 -.132E+03   -.165E+02 -.784E+01 0.267E+02   0.328E-03 0.520E-03 0.717E-03
   0.417E+02 0.701E+02 -.103E+03   -.588E+02 -.777E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   0.711E-04 0.744E-04 0.881E-04
   0.561E+02 0.716E+02 -.969E+02   -.739E+02 -.776E+02 0.126E+03   0.178E+02 0.603E+01 -.292E+02   -.134E-02 -.242E-02 -.624E-03
   0.411E+02 0.754E+02 -.101E+03   -.583E+02 -.837E+02 0.129E+03   0.172E+02 0.827E+01 -.279E+02   0.296E-04 -.242E-03 -.352E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   0.138E-03 0.270E-03 0.150E-03
   -.994E+02 -.152E+01 0.998E+02   0.115E+03 -.800E+01 -.129E+03   -.160E+02 0.952E+01 0.288E+02   0.219E-03 0.181E-04 -.986E-04
   -.908E+02 -.188E+01 0.104E+03   0.107E+03 -.772E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   0.489E-03 0.257E-03 0.728E-04
   0.854E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   0.299E-04 0.198E-03 0.134E-03
   0.913E+02 0.206E+01 -.921E+02   -.106E+03 0.854E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.894E-04 0.748E-05 -.360E-05
   0.841E+02 0.698E+01 -.101E+03   -.100E+03 0.283E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   -.360E-03 0.150E-05 0.158E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.116E+00 -.199E+02 0.272E+02   0.284E-03 0.951E-04 -.337E-04
   0.577E+02 -.835E+02 0.997E+02   -.577E+02 0.103E+03 -.128E+03   0.282E-01 -.196E+02 0.283E+02   -.119E-03 0.150E-03 0.401E-04
   0.500E+02 -.791E+02 0.103E+03   -.497E+02 0.987E+02 -.129E+03   -.276E+00 -.196E+02 0.265E+02   -.236E-03 0.170E-03 0.571E-04
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   0.250E-03 0.211E-03 -.160E-04
   -.529E+02 0.814E+02 -.838E+02   0.502E+02 -.101E+03 0.109E+03   0.278E+01 0.197E+02 -.253E+02   0.198E-04 0.237E-03 0.341E-04
   -.504E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.842E+00 0.201E+02 -.280E+02   0.257E-03 0.102E-03 -.391E-04
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   0.383E-04 -.133E-03 0.249E-03
   0.534E+02 0.644E+02 0.110E+03   -.687E+02 -.740E+02 -.136E+03   0.153E+02 0.959E+01 0.259E+02   -.157E-03 -.277E-03 -.535E-03
   0.476E+02 0.821E+02 0.979E+02   -.649E+02 -.928E+02 -.123E+03   0.174E+02 0.107E+02 0.256E+02   0.454E-04 0.784E-03 -.339E-03
   -.450E+02 -.767E+02 -.100E+03   0.627E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   0.162E-03 0.296E-04 0.201E-03
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.205E-05 -.264E-03 -.260E-03
   -.425E+02 -.855E+02 -.981E+02   0.600E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   -.514E-04 -.119E-02 0.657E-03
   -.638E+02 -.239E+02 -.234E+01   0.896E+02 0.431E+02 0.281E+01   -.258E+02 -.192E+02 -.465E+00   0.228E-04 0.127E-03 -.474E-04
   -.732E+02 -.266E+02 -.129E+02   0.992E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   -.204E-03 0.777E-04 -.736E-04
   -.619E+02 -.251E+02 -.139E+01   0.879E+02 0.443E+02 0.211E+01   -.260E+02 -.192E+02 -.718E+00   -.111E-03 -.125E-03 -.169E-03
   0.620E+02 0.240E+02 0.238E+01   -.877E+02 -.430E+02 -.296E+01   0.258E+02 0.190E+02 0.587E+00   -.750E-05 0.746E-04 -.433E-04
   0.743E+02 0.183E+02 0.421E+00   -.977E+02 -.403E+02 -.880E+00   0.234E+02 0.220E+02 0.459E+00   -.648E-03 0.568E-03 0.301E-03
   0.656E+02 0.227E+02 0.453E+01   -.914E+02 -.417E+02 -.476E+01   0.257E+02 0.190E+02 0.235E+00   0.208E-04 0.580E-04 0.132E-03
   0.524E+02 -.419E+02 -.185E+01   -.819E+02 0.546E+02 0.203E+01   0.295E+02 -.127E+02 -.183E+00   0.798E-04 0.279E-03 0.491E-04
   0.537E+02 -.370E+02 -.502E+01   -.832E+02 0.504E+02 0.485E+01   0.295E+02 -.134E+02 0.169E+00   -.888E-04 0.197E-04 -.325E-03
   0.507E+02 -.524E+02 -.932E-01   -.800E+02 0.653E+02 0.756E+00   0.293E+02 -.129E+02 -.663E+00   -.121E-03 -.271E-03 0.415E-03
   -.525E+02 0.451E+02 0.113E+01   0.819E+02 -.578E+02 -.136E+01   -.294E+02 0.127E+02 0.229E+00   -.115E-04 0.113E-03 0.154E-03
   -.579E+02 0.250E+02 0.767E+01   0.885E+02 -.368E+02 -.839E+01   -.306E+02 0.118E+02 0.715E+00   -.465E-03 -.880E-03 0.257E-04
   -.526E+02 0.415E+02 0.356E+01   0.820E+02 -.544E+02 -.358E+01   -.294E+02 0.128E+02 0.166E-01   0.109E-03 0.266E-03 -.274E-03
   0.114E+02 0.667E+02 0.443E+01   -.764E+01 -.986E+02 -.484E+01   -.371E+01 0.319E+02 0.412E+00   0.203E-03 0.107E-03 0.212E-04
   0.126E+02 0.708E+02 0.462E+01   -.848E+01 -.103E+03 -.549E+01   -.417E+01 0.317E+02 0.870E+00   0.192E-03 0.793E-04 -.219E-03
   0.912E+01 0.710E+02 0.128E+02   -.550E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.777E+00   0.237E-03 0.103E-03 0.559E-03
   -.981E+01 -.688E+02 -.653E+01   0.632E+01 0.101E+03 0.716E+01   0.349E+01 -.320E+02 -.632E+00   0.238E-03 0.140E-03 0.121E-03
   0.158E+02 -.550E+02 -.571E+01   -.233E+02 0.861E+02 0.598E+01   0.758E+01 -.312E+02 -.272E+00   -.309E-04 -.134E-04 0.144E-03
   -.115E+02 -.657E+02 -.439E+01   0.780E+01 0.975E+02 0.526E+01   0.370E+01 -.318E+02 -.868E+00   0.676E-04 0.111E-03 -.291E-03
   -.860E+02 0.132E+02 0.660E+01   0.115E+03 0.154E+01 -.779E+01   -.285E+02 -.148E+02 0.119E+01   0.110E-03 0.265E-03 0.139E-03
   -.846E+02 0.912E+01 0.163E+02   0.113E+03 0.614E+01 -.192E+02   -.283E+02 -.153E+02 0.286E+01   -.215E-03 0.154E-03 -.455E-03
   -.878E+02 0.176E+02 0.750E+01   0.116E+03 -.277E+01 -.840E+01   -.285E+02 -.148E+02 0.900E+00   -.134E-05 0.221E-03 0.555E-03
   0.866E+02 -.132E+02 -.424E+01   -.115E+03 -.154E+01 0.411E+01   0.286E+02 0.147E+02 0.129E+00   0.225E-05 0.232E-03 -.219E-05
   0.678E+02 0.102E+02 -.222E+02   -.941E+02 -.270E+02 0.247E+02   0.263E+02 0.168E+02 -.254E+01   -.199E-03 -.887E-04 0.115E-04
   0.854E+02 -.123E+02 0.254E+00   -.114E+03 -.252E+01 -.695E-01   0.285E+02 0.148E+02 -.183E+00   0.761E-04 0.160E-03 -.334E-03
   0.316E+02 -.811E+02 0.501E+01   -.586E+02 0.983E+02 -.606E+01   0.270E+02 -.172E+02 0.104E+01   0.247E-03 0.183E-03 0.592E-04
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.977E+02 -.886E+01   0.272E+02 -.174E+02 0.226E+01   -.602E-04 -.127E-03 -.453E-03
   0.327E+02 -.867E+02 0.433E+01   -.600E+02 0.104E+03 -.496E+01   0.273E+02 -.174E+02 0.629E+00   -.724E-04 0.124E-04 0.290E-03
   -.330E+02 0.817E+02 -.259E+01   0.601E+02 -.991E+02 0.221E+01   -.271E+02 0.174E+02 0.379E+00   0.182E-03 0.709E-05 0.936E-06
   -.566E+02 0.515E+02 -.155E+01   0.849E+02 -.648E+02 0.253E+01   -.283E+02 0.134E+02 -.985E+00   -.244E-03 -.297E-03 0.157E-03
   -.324E+02 0.801E+02 0.982E+00   0.594E+02 -.973E+02 -.934E+00   -.271E+02 0.172E+02 -.475E-01   0.162E-03 0.113E-03 -.873E-04
   0.546E+02 0.674E+02 -.359E+01   -.560E+02 -.995E+02 0.381E+01   0.140E+01 0.320E+02 -.220E+00   0.970E-04 0.153E-03 -.731E-04
   0.630E+02 0.684E+02 -.811E+01   -.651E+02 -.100E+03 0.811E+01   0.214E+01 0.321E+02 0.120E-02   -.416E-03 -.160E-03 0.359E-04
   0.517E+02 0.639E+02 -.137E+02   -.529E+02 -.958E+02 0.161E+02   0.121E+01 0.319E+02 -.247E+01   -.115E-03 -.268E-03 -.452E-03
   -.522E+02 -.672E+02 0.882E+01   0.535E+02 0.992E+02 -.109E+02   -.133E+01 -.320E+02 0.203E+01   0.102E-04 -.228E-04 -.231E-04
   -.403E+02 -.663E+02 0.278E+02   0.406E+02 0.983E+02 -.338E+02   -.323E+00 -.320E+02 0.601E+01   -.523E-03 -.427E-03 0.683E-03
   -.547E+02 -.686E+02 0.119E+02   0.561E+02 0.101E+03 -.134E+02   -.143E+01 -.321E+02 0.154E+01   0.359E-05 0.139E-03 0.380E-03
   -.235E-02 0.113E+00 0.308E+02   0.167E+00 0.414E+00 -.637E+02   -.166E+00 -.529E+00 0.329E+02   0.101E-03 0.737E-04 0.943E-04
   -.203E+01 -.151E+00 0.197E+02   0.336E+01 0.345E+01 -.527E+02   -.133E+01 -.330E+01 0.330E+02   -.180E-03 -.290E-03 -.384E-03
   0.238E+01 0.250E+01 0.513E+02   -.213E+01 -.164E+01 -.842E+02   -.238E+00 -.858E+00 0.329E+02   -.141E-03 -.379E-04 0.162E-02
   -.397E+00 0.299E+00 0.276E+02   0.719E+00 0.358E+00 -.605E+02   -.323E+00 -.657E+00 0.329E+02   0.103E-03 0.325E-04 0.321E-03
   0.391E+02 0.893E+02 0.243E+01   -.495E+02 -.118E+03 -.249E+02   0.103E+02 0.283E+02 0.225E+02   0.368E-03 0.264E-03 -.198E-02
   0.487E+00 -.134E+00 0.354E+02   -.335E+00 0.849E+00 -.683E+02   -.154E+00 -.718E+00 0.329E+02   0.992E-04 0.102E-03 -.384E-03
   0.107E+03 0.470E+02 0.405E+01   -.105E+03 -.478E+02 -.394E+01   -.192E+01 0.805E+00 -.106E+00   0.106E-03 0.327E-03 0.111E-03
   0.101E+03 0.345E+02 -.284E+02   -.989E+02 -.355E+02 0.270E+02   -.185E+01 0.101E+01 0.141E+01   -.476E-03 -.575E-03 -.248E-03
   0.115E+03 0.553E+02 0.197E+02   -.113E+03 -.560E+02 -.188E+02   -.185E+01 0.699E+00 -.884E+00   -.389E-03 -.687E-03 0.271E-03
   -.108E+03 -.481E+02 -.487E+01   0.106E+03 0.488E+02 0.443E+01   0.200E+01 -.754E+00 0.437E+00   -.319E-04 0.268E-04 -.369E-04
   -.123E+03 -.809E+02 -.902E+01   0.120E+03 0.797E+02 0.890E+01   0.318E+01 0.121E+01 0.119E+00   0.230E-04 -.687E-03 0.379E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.806E+00 -.555E+00   0.799E-04 0.245E-03 0.283E-04
   -.961E+02 0.689E+02 0.457E+01   0.958E+02 -.669E+02 -.455E+01   0.334E+00 -.207E+01 -.264E-01   0.231E-03 0.442E-03 -.530E-05
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.657E+02 0.137E+02   0.282E+00 -.188E+01 0.865E+00   -.375E-03 0.299E-04 -.615E-03
   -.976E+02 0.771E+02 0.262E+02   0.975E+02 -.750E+02 -.255E+02   0.143E+00 -.204E+01 -.708E+00   0.115E-03 0.471E-03 0.803E-03
   0.922E+02 -.699E+02 -.262E+01   -.919E+02 0.677E+02 0.241E+01   -.302E+00 0.212E+01 0.215E+00   -.559E-04 0.259E-03 0.237E-03
   0.108E+03 -.376E+02 -.308E+01   -.106E+03 0.358E+02 0.333E+01   -.220E+01 0.182E+01 -.249E+00   -.991E-04 0.328E-03 0.235E-04
   0.955E+02 -.695E+02 0.138E+02   -.952E+02 0.673E+02 -.132E+02   -.294E+00 0.212E+01 -.592E+00   0.324E-03 0.198E-03 -.394E-03
   -.117E+02 -.118E+03 0.605E+01   0.101E+02 0.116E+03 -.591E+01   0.162E+01 0.135E+01 -.140E+00   0.211E-03 0.254E-03 0.289E-04
   -.967E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.572E+00   0.246E-03 -.260E-03 -.616E-03
   -.647E+01 -.118E+03 0.350E+02   0.488E+01 0.117E+03 -.340E+02   0.160E+01 0.121E+01 -.105E+01   -.537E-03 0.702E-04 0.801E-03
   0.128E+02 0.113E+03 -.472E+01   -.112E+02 -.112E+03 0.433E+01   -.164E+01 -.129E+01 0.384E+00   0.242E-03 -.489E-04 0.261E-03
   -.585E+02 0.105E+03 -.753E+01   0.572E+02 -.103E+03 0.734E+01   0.129E+01 -.252E+01 0.188E+00   0.137E-02 -.221E-03 0.403E-03
   0.116E+02 0.117E+03 0.120E+02   -.999E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.445E+00   0.608E-04 0.426E-03 -.353E-03
   0.681E+01 0.547E+01 -.713E+02   -.662E+01 -.536E+01 0.707E+02   -.196E+00 -.108E+00 0.547E+00   -.602E-04 -.242E-05 -.132E-03
   -.418E+01 -.189E+02 -.292E+02   0.394E+01 0.184E+02 0.302E+02   0.245E+00 0.531E+00 -.990E+00   -.893E-03 0.250E-03 0.457E-03
   0.278E+01 -.163E+01 -.448E+02   -.273E+01 0.157E+01 0.453E+02   -.435E-01 0.519E-01 -.445E+00   0.725E-04 0.812E-03 -.238E-03
   -.362E+00 0.705E+01 0.363E+02   0.473E+00 -.691E+01 -.371E+02   -.109E+00 -.142E+00 0.837E+00   -.485E-03 0.787E-03 -.109E-03
   0.343E+00 -.291E+01 0.635E+02   -.723E+00 0.312E+01 -.627E+02   0.379E+00 -.208E+00 -.830E+00   0.183E-03 -.643E-03 0.606E-03
   -.235E+01 -.399E+00 0.585E+02   0.231E+01 0.410E+00 -.584E+02   0.437E-01 -.114E-01 -.157E+00   0.363E-03 0.678E-04 -.261E-03
   0.339E+01 -.126E+01 -.599E+02   -.331E+01 0.122E+01 0.597E+02   -.776E-01 0.391E-01 0.161E+00   0.275E-03 0.556E-03 0.146E-03
   0.122E+02 -.146E+02 -.617E+02   -.124E+02 0.144E+02 0.610E+02   0.185E+00 0.169E+00 0.718E+00   -.382E-03 -.287E-03 -.320E-03
   0.434E+01 -.440E+01 -.382E+02   -.431E+01 0.437E+01 0.390E+02   -.256E-01 0.315E-01 -.825E+00   -.187E-03 0.927E-03 0.606E-04
   -.296E+01 0.356E+01 0.444E+02   0.294E+01 -.352E+01 -.448E+02   0.235E-01 -.488E-01 0.434E+00   0.240E-04 0.358E-03 0.951E-04
   -.869E+00 0.218E+02 0.326E+02   0.117E+01 -.217E+02 -.335E+02   -.304E+00 -.679E-01 0.894E+00   -.322E-03 -.583E-03 -.278E-03
   -.566E+01 -.212E+01 0.689E+02   0.549E+01 0.210E+01 -.684E+02   0.161E+00 0.179E-01 -.543E+00   0.260E-03 -.467E-03 0.166E-03
   0.999E+01 0.415E+02 0.220E+01   -.110E+02 -.408E+02 -.203E+01   0.101E+01 -.749E+00 -.182E+00   -.669E-04 -.158E-03 -.536E-04
   0.130E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.451E+01   0.956E+00 -.678E+00 0.150E+00   -.103E-03 0.707E-04 -.141E-03
   0.837E+01 0.454E+02 0.366E+01   -.931E+01 -.447E+02 -.313E+01   0.940E+00 -.757E+00 -.542E+00   -.725E-04 0.714E-04 0.136E-03
   -.790E+01 -.424E+02 -.107E+01   0.888E+01 0.416E+02 0.887E+00   -.981E+00 0.807E+00 0.183E+00   -.332E-04 -.825E-04 0.583E-05
   -.170E+02 -.295E+02 -.699E+01   0.188E+02 0.285E+02 0.680E+01   -.182E+01 0.101E+01 0.188E+00   -.412E-04 0.153E-03 0.142E-03
   -.103E+02 -.405E+02 0.230E+01   0.114E+02 0.397E+02 -.190E+01   -.104E+01 0.795E+00 -.393E+00   -.405E-04 -.671E-04 -.698E-04
   -.409E+02 -.129E+02 0.167E+01   0.408E+02 0.116E+02 -.157E+01   0.149E+00 0.124E+01 -.104E+00   -.113E-03 -.697E-04 -.368E-05
   -.437E+02 -.176E+02 0.192E+01   0.433E+02 0.162E+02 -.242E+01   0.325E+00 0.135E+01 0.498E+00   0.153E-03 0.680E-05 -.149E-03
   -.439E+02 -.123E+02 0.722E+00   0.436E+02 0.112E+02 -.143E+00   0.265E+00 0.102E+01 -.579E+00   0.454E-04 -.783E-04 0.121E-03
   0.398E+02 0.132E+02 -.586E+00   -.396E+02 -.119E+02 0.612E+00   -.192E+00 -.128E+01 -.269E-01   -.450E-04 -.318E-04 0.706E-05
   0.451E+02 -.453E+01 -.162E+01   -.452E+02 0.660E+01 0.175E+01   0.106E+00 -.207E+01 -.133E+00   0.739E-04 0.555E-04 0.114E-03
   0.412E+02 0.130E+02 0.252E+01   -.410E+02 -.117E+02 -.211E+01   -.198E+00 -.135E+01 -.411E+00   -.824E-04 -.723E-04 -.151E-03
   0.312E+02 -.287E+02 0.278E-01   -.300E+02 0.292E+02 0.153E+00   -.114E+01 -.528E+00 -.186E+00   -.211E-04 -.535E-04 -.470E-04
   0.321E+02 -.293E+02 -.583E+01   -.312E+02 0.297E+02 0.550E+01   -.840E+00 -.403E+00 0.334E+00   0.221E-05 -.154E-03 -.290E-03
   0.286E+02 -.355E+02 0.210E+01   -.275E+02 0.361E+02 -.138E+01   -.115E+01 -.541E+00 -.718E+00   0.101E-03 -.708E-04 0.311E-03
   -.302E+02 0.280E+02 0.124E+01   0.290E+02 -.286E+02 -.142E+01   0.118E+01 0.537E+00 0.181E+00   -.284E-04 -.663E-04 0.999E-04
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.107E+02   0.871E-01 0.448E-01 -.225E+01   -.112E-03 -.274E-03 0.523E-04
   -.319E+02 0.277E+02 0.353E+01   0.307E+02 -.282E+02 -.314E+01   0.120E+01 0.445E+00 -.387E+00   0.217E-05 -.387E-04 -.159E-03
   0.572E+00 0.126E+01 -.748E+02   -.650E+00 -.139E+01 0.827E+02   0.780E-01 0.134E+00 -.786E+01   0.155E-04 0.198E-04 -.262E-05
   0.165E+01 -.696E+00 -.773E+02   -.139E+01 0.187E+01 0.853E+02   -.257E+00 -.117E+01 -.803E+01   0.365E-04 0.914E-04 0.544E-04
   0.207E+00 0.105E+01 -.749E+02   -.236E+00 -.120E+01 0.828E+02   0.270E-01 0.151E+00 -.785E+01   0.242E-05 -.214E-05 -.276E-04
   0.278E+00 0.922E+00 -.751E+02   -.316E+00 -.104E+01 0.830E+02   0.370E-01 0.111E+00 -.785E+01   0.487E-05 0.479E-05 0.115E-04
   -.783E+01 -.116E+02 0.228E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   -.156E-04 -.595E-04 -.124E-04
   0.646E+00 0.198E+01 -.738E+02   -.701E+00 -.224E+01 0.816E+02   0.566E-01 0.256E+00 -.782E+01   -.103E-05 0.703E-05 -.392E-05
   0.271E+01 0.723E+01 -.754E+02   -.304E+01 -.801E+01 0.833E+02   0.329E+00 0.780E+00 -.786E+01   0.273E-04 0.399E-04 -.276E-05
 -----------------------------------------------------------------------------------------------
   -.710E+01 -.148E+02 -.142E+03   0.306E-12 -.178E-14 0.112E-11   0.710E+01 0.148E+02 0.142E+03   -.235E-03 0.188E-02 0.224E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82712      0.69235      0.43164        -0.001547     -0.003257      0.003094
      2.75341      0.65046      7.37297        -0.001002      0.001846     -0.002363
      2.82853      0.68528     14.24535         0.001440      0.002921     -0.001155
      1.89344      7.52644      6.38000        -0.000176      0.000846     -0.000395
      2.10000      7.58136     13.25227        -0.001259     -0.002127      0.003120
      1.90614      7.54309     20.20649        -0.000970     -0.001553     -0.002869
      7.56546      2.11666      0.44694         0.000023      0.001079      0.003994
      7.64431      2.09426      7.38193        -0.001776      0.001269     -0.000857
      7.50556      2.13307     14.28501         0.003150     -0.000672     -0.001114
     -2.70476      6.12315      6.36471        -0.000598      0.000585     -0.000097
     -2.90622      6.21461     13.21675        -0.000430      0.001877      0.002052
     -2.73650      6.13264     20.18948        -0.001516     -0.002659     -0.003284
      3.94284      5.43800      0.41188        -0.002694     -0.004564      0.002218
      3.93500      5.38744      7.32692         0.001207      0.003108     -0.000537
      3.91400      5.31315     14.17638         0.000143     -0.002335     -0.004495
      0.83014      2.92627      6.40941         0.001458     -0.000498     -0.001046
      0.83878      2.92829     13.41320         0.003115      0.006983      0.012548
      0.83447      2.91296     20.23472         0.000574      0.002873     -0.000137
      1.91786      7.59919      3.88211        -0.000586     -0.000640     -0.000983
      1.93891      7.55357     10.76930         0.001574      0.001607     -0.000249
      1.90117      7.57996     17.70367        -0.003246     -0.001315      0.000108
      2.92907      0.72457      2.93302        -0.000784     -0.001325      0.001154
      3.00394      0.71845      9.87113        -0.000491      0.000910     -0.000451
      2.91535      0.67584     16.74726         0.000488      0.000965      0.002554
     -2.72985      6.15112      3.86363        -0.001216     -0.000869     -0.000872
     -2.74811      6.16466     10.73935        -0.000198      0.002340     -0.001254
     -2.73264      6.14661     17.68709         0.002209     -0.001571      0.000436
      7.45078      2.15827      2.94525        -0.001082     -0.002279      0.002442
      7.37035      2.16121      9.86488         0.000694     -0.001698      0.000133
      7.43999      2.14550     16.78314        -0.000388     -0.001388      0.001291
      0.82541      2.73598      3.91221        -0.000123      0.001317      0.000335
      0.76462      2.43419     10.98179         0.004133      0.001945      0.012651
      0.81333      2.77159     17.74005         0.000634     -0.005409      0.003799
      3.96080      5.43726      2.91422         0.000077     -0.000134      0.000555
      3.96741      5.38397      9.83408        -0.000465      0.002551     -0.002142
      3.95796      5.51500     16.68496         0.001924      0.007846     -0.001401
     -0.84419      4.03099      1.70328        -0.000703     -0.000807      0.000805
     -0.82005      3.99938      8.68922        -0.000813     -0.001827     -0.000737
     -0.87077      4.02687     15.54054         0.002122      0.001790      0.001484
      5.62533      4.25151      5.10265        -0.002082     -0.002518     -0.000170
      5.69935      4.16494     11.98529         0.001970     -0.002801     -0.000030
      5.61225      4.24981     18.92277         0.001023      0.001837     -0.002458
      1.71236      5.52891      1.67690         0.001551     -0.002220     -0.000222
      1.71361      5.53456      8.59746         0.003142      0.000920     -0.000338
      1.70936      5.50990     15.47636        -0.003229      0.001874      0.000344
      3.06332      2.74284      5.14251         0.002075     -0.001307     -0.000139
      3.05179      2.66477     12.08293         0.007091      0.000976      0.000431
      3.06359      2.73866     18.95506        -0.002088     -0.000976      0.000784
     -0.86023      6.99592      1.65408        -0.000513      0.000000     -0.000045
     -0.83377      6.99546      8.55757        -0.001190      0.002386     -0.000788
     -0.87833      6.96031     15.44005         0.000380     -0.002743     -0.001810
      5.65961      1.28782      5.16792        -0.002298      0.001670     -0.001020
      5.65993      1.24432     12.06635         0.000730     -0.000257      0.000663
      5.64037      1.27355     18.98133         0.000899     -0.004458      0.001028
      5.03081      1.03403      1.61049        -0.002579     -0.001763     -0.001239
      5.01800      1.04658      8.44493        -0.000166      0.000115      0.000347
      5.02633      0.99662     15.42784         0.005143      0.001432     -0.000653
     -0.25186      7.25529      5.12212         0.000010     -0.000700     -0.000401
     -0.12947      7.17664     12.13775        -0.005331     -0.000626     -0.001782
     -0.25051      7.23635     18.95559         0.000543      0.000342      0.001705
      6.15016      3.84081      1.62653         0.001156     -0.002478      0.000376
      6.16744      3.84125      8.48205         0.004654     -0.001845      0.001155
      6.12518      3.84790     15.48520        -0.002232      0.001942     -0.000421
     -1.36587      4.42832      5.09939         0.001539     -0.001319     -0.000309
     -1.36004      4.55469     12.07220         0.001027      0.002329     -0.000584
     -1.37732      4.43453     18.93393        -0.002378     -0.000108     -0.000072
      3.15768      3.40815      1.67433        -0.000659      0.001244      0.001446
      3.10604      3.38024      8.60687         0.002204      0.003331     -0.000008
      3.16018      3.39072     15.57983         0.001357      0.000698      0.006166
      1.61646      4.86004      5.04129         0.000658     -0.000731      0.001252
      1.58208      4.72678     11.83391         0.001284      0.005294     -0.003757
      1.62875      4.86540     18.88153        -0.000746     -0.003599     -0.004265
      0.00427      0.00453      1.90375        -0.001373     -0.001754      0.002509
      4.75484      8.24186      8.79784         0.000881      0.002187      0.003922
      4.77597      8.28447     15.70878         0.001916      0.000488      0.004311
     -0.00332     -0.00990      5.36693        -0.000557      0.000234      0.004643
      9.64128      0.25515     12.09112        -0.003681     -0.004841      0.004746
     -0.00009      0.00307     19.17003        -0.001181     -0.002213      0.000799
      1.19851      2.07266      1.67192        -0.000936     -0.001773      0.000163
      1.14974      2.03815      8.53251         0.001851      0.002235      0.002174
      1.21282      2.06160     15.58282         0.002028      0.001830      0.000298
      3.57370      6.19403      5.08602         0.000065      0.000249     -0.000239
      3.54582      6.07182     12.00000        -0.000005      0.003005     -0.000093
      3.58382      6.19805     18.94337        -0.000602     -0.001681     -0.001017
      7.16328      0.00246      1.66131        -0.001288     -0.001378     -0.000551
      7.14121     -0.00808      8.51968         0.000990      0.000054     -0.000391
      7.16923     -0.00558     15.53092         0.000857     -0.000428     -0.000718
      2.38377      0.00114      5.09151        -0.000177     -0.001214      0.000052
      2.64385     -0.02327     12.03396        -0.001684      0.001617      0.000014
      2.39316     -0.00434     18.96298        -0.001384     -0.000422     -0.000081
     -3.57987      6.20295      1.64886        -0.000596     -0.001261     -0.000703
     -3.58540      6.19053      8.49756         0.000727      0.001660      0.000299
      5.97192      6.21111     15.50197         0.002075     -0.000052     -0.001994
     -1.19879      2.06178      5.10340         0.000282      0.000348     -0.000190
      7.93662      2.29725     12.06130        -0.002793      0.002152     -0.000970
     -1.19631      2.07363     18.98022        -0.000671     -0.001921      0.000473
      0.02178      5.48365      6.82270         0.000325      0.000126      0.000078
      0.05265      5.40037     13.81964         0.001513      0.001871     -0.000558
      0.01535      5.48965     20.69144        -0.000280     -0.003345     -0.000445
      4.74958      2.81732      6.79066         0.001272     -0.000553      0.000327
      4.72633      2.78375     13.80704        -0.000572      0.002002      0.000256
      4.76236      2.78445     20.66877        -0.000752      0.000014     -0.000100
      4.79299      2.73216      3.38389        -0.000788     -0.001617     -0.000596
      4.75694      2.70554     10.24876         0.001071      0.001032     -0.000206
      4.79863      2.70046     17.26589         0.001463     -0.003449      0.000256
     -0.01588      5.55293      3.36478        -0.000134     -0.001282      0.000093
     -0.01223      5.60447     10.25818         0.000316      0.001044     -0.000457
     -0.02068      5.54236     17.23390        -0.001719      0.002465     -0.000760
      3.67729      0.25464      1.65619        -0.002411     -0.004347     -0.005047
      3.67849      0.24961      8.54761         0.003322     -0.001315      0.002894
      3.67074      0.22163     15.47290        -0.002600      0.001562     -0.005880
      1.10650      8.02633      5.13479        -0.001498     -0.006465     -0.000666
      1.20128      7.99492     12.06019         0.001330      0.007098     -0.002125
      1.10399      8.01490     18.96799        -0.001685     -0.000826      0.003219
      7.50155      3.05856      1.68059        -0.004076     -0.002646     -0.006628
      7.50675      3.04983      8.59068        -0.002694      0.007351     -0.004016
      7.47227      3.06178     15.53590         0.004029     -0.001629      0.000739
     -2.71437      5.21653      5.10336        -0.001745      0.002133     -0.000555
     -2.75636      5.26807     12.00376         0.006417     -0.001545     -0.002716
     -2.72873      5.21900     18.93778        -0.001903     -0.002817     -0.001313
      3.15802      4.97091      1.67107        -0.002843     -0.005739     -0.005867
      3.14369      4.94299      8.58714        -0.000717      0.002836      0.003151
      3.15523      4.95041     15.49200         0.002838      0.002356      0.000239
      1.61668      3.29982      5.11940        -0.003854      0.000077      0.001824
      1.59636      3.19223     12.09163        -0.003288     -0.000911     -0.014939
      1.62106      3.30546     18.95711         0.000522     -0.003445      0.000491
     -4.78925      8.24493      6.34479         0.000249      0.001092     -0.007114
      0.12943      0.42025     13.05694        -0.002423      0.002346      0.018669
     -0.00373     -0.01643     20.14887        -0.001802     -0.003606      0.002021
     -0.00047     -0.00996      2.88208        -0.001362     -0.002636     -0.002499
      0.41672      1.13837     11.60408        -0.000202      0.004925      0.009485
      4.76863      8.25266     16.68851         0.001639      0.000072     -0.018435
      4.71411      8.14473      9.76788         0.002449      0.006980     -0.003795
 -----------------------------------------------------------------------------------
    total drift:                                0.005389     -0.009890      0.001985


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75375958 eV

  energy  without entropy=     -941.75375958  energy(sigma->0) =     -941.75375958
 
 d Force = 0.1562044E-02[ 0.130E-02, 0.182E-02]  d Energy = 0.1604486E-02-0.424E-04
 d Force =-0.1826619E+00[-0.174E+00,-0.192E+00]  d Ewald  =-0.1826642E+00 0.232E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42732     -2.22569     -0.12429
     -2.22569    -49.70242     -1.39461
     -0.12429     -1.39461    -48.89068
  FORCES: max atom, RMS     0.018971    0.005039
  FORCE total and by dimension    0.058114    0.018669
  Stress total and by dimension   84.968595   49.702416
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.163E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   7.6839
 eigenvalue spectrum of G is  7.6839


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.40 KBytes
  max/ min on nodes  :       5770.00       4783.06

    ORTHCH:  cpu time    0.23: real time    0.23
     LOOP+:  cpu time   13.26: real time   13.32


----------------------------------------- Iteration  118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.3625905E-02  (-0.1348108E+00)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8742316 magnetization 

 Broyden mixing:
  rms(total) = 0.23103E-01    rms(broyden)= 0.22944E-01
  rms(prec ) = 0.23552E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.92543519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10978204
  PAW double counting   =    101793.28081281  -101789.49911447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72948351
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75013352 eV

  energy without entropy =     -941.75013352  energy(sigma->0) =     -941.75013352


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3113821E-02  (-0.3485296E-02)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8743140 magnetization 

 Broyden mixing:
  rms(total) = 0.10623E-01    rms(broyden)= 0.10584E-01
  rms(prec ) = 0.11089E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9352
  0.9352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.89169842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10759071
  PAW double counting   =    101793.17618366  -101789.39632675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76230135
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75324734 eV

  energy without entropy =     -941.75324734  energy(sigma->0) =     -941.75324734


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  5008
 total energy-change (2. order) : 0.2076174E-03  (-0.9777536E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8741502 magnetization 

 Broyden mixing:
  rms(total) = 0.68004E-02    rms(broyden)= 0.67959E-02
  rms(prec ) = 0.71267E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6584
  1.0402  2.2766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.91576364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10925045
  PAW double counting   =    101792.99260146  -101789.21302707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73940573
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75303972 eV

  energy without entropy =     -941.75303972  energy(sigma->0) =     -941.75303972


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4258
 total energy-change (2. order) : 0.4283273E-04  (-0.7009931E-04)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8738871 magnetization 

 Broyden mixing:
  rms(total) = 0.24704E-02    rms(broyden)= 0.24675E-02
  rms(prec ) = 0.26189E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3143
  2.2354  0.8818  0.8257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.93839098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11086960
  PAW double counting   =    101792.59180621  -101788.81155801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71902851
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75299689 eV

  energy without entropy =     -941.75299689  energy(sigma->0) =     -941.75299689


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.08: real time    1.09
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.50: real time    1.50

 eigenvalue-minimisations  :  5936
 total energy-change (2. order) : 0.1896106E-04  (-0.3447559E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8738940 magnetization 

 Broyden mixing:
  rms(total) = 0.13600E-02    rms(broyden)= 0.13598E-02
  rms(prec ) = 0.14370E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4101
  2.2873  1.2174  1.2174  0.9184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.92969677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11026808
  PAW double counting   =    101792.56473513  -101788.78417664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72741252
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75297793 eV

  energy without entropy =     -941.75297793  energy(sigma->0) =     -941.75297793


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.92: real time    0.92
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.33: real time    1.33

 eigenvalue-minimisations  :  5007
 total energy-change (2. order) : 0.4628964E-06  (-0.4859465E-05)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8739451 magnetization 

 Broyden mixing:
  rms(total) = 0.57944E-03    rms(broyden)= 0.57828E-03
  rms(prec ) = 0.61638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3841
  2.4394  1.0447  1.0447  1.1957  1.1957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.92036006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10961454
  PAW double counting   =    101792.47310589  -101788.69188082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73676182
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75297747 eV

  energy without entropy =     -941.75297747  energy(sigma->0) =     -941.75297747


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  118(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4517
 total energy-change (2. order) : 0.5405600E-06  (-0.8978904E-06)
 number of electron     864.0000023 magnetization 
 augmentation part      122.8739451 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.05509568
  -Hartree energ DENC   =    -17329.92337388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10983079
  PAW double counting   =    101792.48713837  -101788.70581112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73406588
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75297693 eV

  energy without entropy =     -941.75297693  energy(sigma->0) =     -941.75297693


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2360       2 -71.5229       3 -71.6039       4 -71.3379       5 -71.8459
       6 -71.2625       7 -71.2314       8 -71.4951       9 -71.6628      10 -71.3221
      11 -71.7904      12 -71.2458      13 -71.2339      14 -71.5245      15 -71.6301
      16 -71.3456      17 -71.8287      18 -71.2716      19 -71.2864      20 -71.8246
      21 -71.3464      22 -71.2063      23 -71.6018      24 -71.4720      25 -71.3046
      26 -71.8187      27 -71.3336      28 -71.2157      29 -71.6579      30 -71.5074
      31 -71.2889      32 -72.2977      33 -71.3595      34 -71.2016      35 -71.6039
      36 -71.4622      37 -71.4494      38 -71.8005      39 -71.7709      40 -71.5445
      41 -72.1142      42 -71.5352      43 -71.4417      44 -71.7524      45 -71.7879
      46 -71.5545      47 -72.0737      48 -71.5416      49 -71.4526      50 -71.7838
      51 -71.7527      52 -71.5305      53 -72.1435      54 -71.5431      55 -71.4277
      56 -71.7447      57 -71.7364      58 -71.5090      59 -72.1731      60 -71.5126
      61 -71.4258      62 -71.7442      63 -71.7441      64 -71.5134      65 -72.1357
      66 -71.5017      67 -71.4244      68 -71.7624      69 -71.7490      70 -71.5236
      71 -72.1564      72 -71.5147      73 -70.9001      74 -71.2883      75 -71.2010
      76 -70.9967      77 -73.8304      78 -70.9708      79 -44.2965      80 -44.7691
      81 -44.5179      82 -44.4128      83 -45.2998      84 -44.4159      85 -44.3094
      86 -44.5958      87 -44.6096      88 -44.4042      89 -45.0070      90 -44.3758
      91 -44.3066      92 -44.5954      93 -44.6227      94 -44.3903      95 -45.1447
      96 -44.3704      97 -44.8471      98 -45.0310      99 -44.6467     100 -44.6969
     101 -45.0328     102 -44.5738     103 -44.6599     104 -45.1047     105 -44.7800
     106 -44.5654     107 -44.9714     108 -44.7395     109 -86.2652     110 -86.5946
     111 -86.5775     112 -86.3531     113 -86.9222     114 -86.3497     115 -86.2664
     116 -86.6083     117 -86.5981     118 -86.3549     119 -86.8880     120 -86.3413
     121 -86.2611     122 -86.5971     123 -86.5935     124 -86.3643     125 -87.0215
     126 -86.3557     127 -35.7345     128 -37.7410     129 -35.6796     130 -35.6274
     131 -36.4057     132 -35.8988     133 -36.1064
 
 
 
 E-fermi :   2.3141     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2917      2.00000
      3     -36.2142      2.00000
      4     -36.1543      2.00000
      5     -36.1508      2.00000
      6     -36.1475      2.00000
      7     -36.0983      2.00000
      8     -35.9546      2.00000
      9     -35.8957      2.00000
     10     -35.8872      2.00000
     11     -35.8575      2.00000
     12     -35.8231      2.00000
     13     -35.7696      2.00000
     14     -35.7586      2.00000
     15     -35.7464      2.00000
     16     -35.7352      2.00000
     17     -35.7240      2.00000
     18     -35.7222      2.00000
     19     -35.6925      2.00000
     20     -35.6850      2.00000
     21     -35.6525      2.00000
     22     -35.5386      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5144      2.00000
     26     -35.5013      2.00000
     27     -35.4965      2.00000
     28     -35.4341      2.00000
     29     -35.4310      2.00000
     30     -35.4212      2.00000
     31     -18.7893      2.00000
     32     -18.6430      2.00000
     33     -18.6125      2.00000
     34     -18.4056      2.00000
     35     -18.3527      2.00000
     36     -18.3157      2.00000
     37     -18.3041      2.00000
     38     -18.2825      2.00000
     39     -18.2387      2.00000
     40     -18.2247      2.00000
     41     -18.0914      2.00000
     42     -18.0787      2.00000
     43     -18.0398      2.00000
     44     -18.0359      2.00000
     45     -18.0212      2.00000
     46     -18.0128      2.00000
     47     -17.9639      2.00000
     48     -17.8838      2.00000
     49     -17.8824      2.00000
     50     -17.7016      2.00000
     51     -17.6137      2.00000
     52     -17.5697      2.00000
     53     -17.5330      2.00000
     54     -17.5000      2.00000
     55     -17.4598      2.00000
     56     -17.4367      2.00000
     57     -17.4184      2.00000
     58     -17.3649      2.00000
     59     -17.3537      2.00000
     60     -17.3462      2.00000
     61     -17.2996      2.00000
     62     -17.2890      2.00000
     63     -17.2800      2.00000
     64     -17.2639      2.00000
     65     -17.2301      2.00000
     66     -17.1956      2.00000
     67     -17.1891      2.00000
     68     -17.1828      2.00000
     69     -17.1752      2.00000
     70     -17.1690      2.00000
     71     -17.1542      2.00000
     72     -17.1325      2.00000
     73     -17.1077      2.00000
     74     -17.0967      2.00000
     75     -17.0756      2.00000
     76     -17.0596      2.00000
     77     -17.0566      2.00000
     78     -17.0502      2.00000
     79     -17.0493      2.00000
     80     -17.0353      2.00000
     81     -17.0081      2.00000
     82     -17.0038      2.00000
     83     -16.9990      2.00000
     84     -16.9916      2.00000
     85     -16.9735      2.00000
     86     -16.9677      2.00000
     87     -16.9519      2.00000
     88     -16.9498      2.00000
     89     -16.9434      2.00000
     90     -16.9355      2.00000
     91     -16.9092      2.00000
     92     -16.9018      2.00000
     93     -16.8893      2.00000
     94     -16.8854      2.00000
     95     -16.8810      2.00000
     96     -16.8779      2.00000
     97     -16.8637      2.00000
     98     -16.8472      2.00000
     99     -16.8345      2.00000
    100     -16.8265      2.00000
    101     -16.8230      2.00000
    102     -16.8200      2.00000
    103     -16.8174      2.00000
    104     -16.7883      2.00000
    105     -16.7763      2.00000
    106     -16.7697      2.00000
    107     -16.7627      2.00000
    108     -16.7576      2.00000
    109     -16.7556      2.00000
    110     -16.7305      2.00000
    111     -16.7220      2.00000
    112     -16.7078      2.00000
    113     -16.6924      2.00000
    114     -16.6893      2.00000
    115     -16.6877      2.00000
    116     -16.6776      2.00000
    117     -16.6717      2.00000
    118     -16.6655      2.00000
    119     -16.6626      2.00000
    120     -16.6533      2.00000
    121     -16.6360      2.00000
    122     -16.6313      2.00000
    123     -16.5998      2.00000
    124     -16.5957      2.00000
    125     -16.5727      2.00000
    126     -16.5639      2.00000
    127     -16.5556      2.00000
    128     -16.5522      2.00000
    129     -16.5490      2.00000
    130     -16.5396      2.00000
    131     -16.5370      2.00000
    132     -16.4618      2.00000
    133     -16.4574      2.00000
    134     -16.4421      2.00000
    135     -16.4306      2.00000
    136     -16.4249      2.00000
    137     -16.3970      2.00000
    138     -16.3419      2.00000
    139     -16.3406      2.00000
    140     -15.8855      2.00000
    141     -15.7454      2.00000
    142     -15.7391      2.00000
    143     -15.7144      2.00000
    144     -15.5898      2.00000
    145     -15.5693      2.00000
    146     -15.5315      2.00000
    147     -15.4666      2.00000
    148     -15.4336      2.00000
    149     -15.4073      2.00000
    150     -15.3870      2.00000
    151     -15.3765      2.00000
    152     -15.3688      2.00000
    153     -15.3638      2.00000
    154     -15.3503      2.00000
    155     -15.3061      2.00000
    156     -15.2732      2.00000
    157     -15.2688      2.00000
    158     -15.2253      2.00000
    159     -15.2171      2.00000
    160     -15.2102      2.00000
    161     -15.2026      2.00000
    162     -15.1920      2.00000
    163     -15.1808      2.00000
    164     -15.1758      2.00000
    165     -15.1572      2.00000
    166     -15.1524      2.00000
    167     -15.1449      2.00000
    168     -15.1310      2.00000
    169     -15.1271      2.00000
    170     -15.0927      2.00000
    171     -15.0836      2.00000
    172     -15.0691      2.00000
    173     -15.0584      2.00000
    174     -15.0562      2.00000
    175     -15.0258      2.00000
    176     -14.9787      2.00000
    177     -14.9722      2.00000
    178     -14.9680      2.00000
    179     -14.9576      2.00000
    180     -14.9520      2.00000
    181     -14.9475      2.00000
    182     -14.9349      2.00000
    183     -14.9313      2.00000
    184     -14.9264      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8486      2.00000
    188     -14.8387      2.00000
    189     -14.8348      2.00000
    190     -14.8336      2.00000
    191     -14.8127      2.00000
    192     -14.7568      2.00000
    193     -14.7538      2.00000
    194     -14.7477      2.00000
    195     -14.7423      2.00000
    196     -14.5695      2.00000
    197     -14.5390      2.00000
    198     -14.4489      2.00000
    199      -6.5139      2.00000
    200      -5.5330      2.00000
    201      -5.2661      2.00000
    202      -5.2265      2.00000
    203      -5.1545      2.00000
    204      -5.1231      2.00000
    205      -4.9766      2.00000
    206      -4.9541      2.00000
    207      -4.9394      2.00000
    208      -4.9250      2.00000
    209      -4.9142      2.00000
    210      -4.8144      2.00000
    211      -4.7348      2.00000
    212      -4.7284      2.00000
    213      -4.6802      2.00000
    214      -4.6713      2.00000
    215      -4.6423      2.00000
    216      -4.5866      2.00000
    217      -4.5861      2.00000
    218      -3.5791      2.00000
    219      -3.3856      2.00000
    220      -3.3306      2.00000
    221      -3.2349      2.00000
    222      -3.1864      2.00000
    223      -3.0920      2.00000
    224      -3.0854      2.00000
    225      -3.0663      2.00000
    226      -3.0439      2.00000
    227      -3.0238      2.00000
    228      -3.0169      2.00000
    229      -2.9826      2.00000
    230      -2.9317      2.00000
    231      -2.9189      2.00000
    232      -2.8920      2.00000
    233      -2.8759      2.00000
    234      -2.8418      2.00000
    235      -2.8310      2.00000
    236      -2.8288      2.00000
    237      -2.8144      2.00000
    238      -2.8118      2.00000
    239      -2.7895      2.00000
    240      -2.7645      2.00000
    241      -2.7493      2.00000
    242      -2.7447      2.00000
    243      -2.7245      2.00000
    244      -2.7124      2.00000
    245      -2.6623      2.00000
    246      -2.6616      2.00000
    247      -2.6406      2.00000
    248      -2.6331      2.00000
    249      -2.6208      2.00000
    250      -2.6135      2.00000
    251      -2.5992      2.00000
    252      -2.5582      2.00000
    253      -2.5495      2.00000
    254      -2.5289      2.00000
    255      -2.5263      2.00000
    256      -2.5207      2.00000
    257      -2.4710      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4366      2.00000
    261      -2.3600      2.00000
    262      -2.3549      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2944      2.00000
    268      -2.2930      2.00000
    269      -2.2901      2.00000
    270      -2.2131      2.00000
    271      -2.1929      2.00000
    272      -2.1902      2.00000
    273      -2.1654      2.00000
    274      -2.1641      2.00000
    275      -2.0869      2.00000
    276      -1.9412      2.00000
    277      -1.6292      2.00000
    278      -1.4531      2.00000
    279      -1.3577      2.00000
    280      -1.2847      2.00000
    281      -1.1422      2.00000
    282      -1.0562      2.00000
    283      -1.0433      2.00000
    284      -0.9989      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8952      2.00000
    288      -0.8651      2.00000
    289      -0.8407      2.00000
    290      -0.8252      2.00000
    291      -0.8000      2.00000
    292      -0.7480      2.00000
    293      -0.7262      2.00000
    294      -0.7121      2.00000
    295      -0.7003      2.00000
    296      -0.6762      2.00000
    297      -0.6322      2.00000
    298      -0.6195      2.00000
    299      -0.6063      2.00000
    300      -0.6006      2.00000
    301      -0.5786      2.00000
    302      -0.5741      2.00000
    303      -0.5377      2.00000
    304      -0.5238      2.00000
    305      -0.5176      2.00000
    306      -0.5149      2.00000
    307      -0.4558      2.00000
    308      -0.4448      2.00000
    309      -0.4303      2.00000
    310      -0.4195      2.00000
    311      -0.4060      2.00000
    312      -0.4023      2.00000
    313      -0.3942      2.00000
    314      -0.3838      2.00000
    315      -0.3779      2.00000
    316      -0.3552      2.00000
    317      -0.3070      2.00000
    318      -0.2939      2.00000
    319      -0.2795      2.00000
    320      -0.2753      2.00000
    321      -0.2506      2.00000
    322      -0.2451      2.00000
    323      -0.2376      2.00000
    324      -0.2340      2.00000
    325      -0.1810      2.00000
    326      -0.1782      2.00000
    327      -0.1712      2.00000
    328      -0.1276      2.00000
    329      -0.1178      2.00000
    330      -0.1131      2.00000
    331      -0.1067      2.00000
    332      -0.1015      2.00000
    333      -0.0896      2.00000
    334      -0.0835      2.00000
    335      -0.0345      2.00000
    336      -0.0146      2.00000
    337      -0.0033      2.00000
    338       0.0093      2.00000
    339       0.0950      2.00000
    340       0.1051      2.00000
    341       0.1110      2.00000
    342       0.1244      2.00000
    343       0.1408      2.00000
    344       0.1574      2.00000
    345       0.1965      2.00000
    346       0.1997      2.00000
    347       0.2153      2.00000
    348       0.2229      2.00000
    349       0.2497      2.00000
    350       0.2564      2.00000
    351       0.2664      2.00000
    352       0.2914      2.00000
    353       0.3001      2.00000
    354       0.3171      2.00000
    355       0.3689      2.00000
    356       0.3759      2.00000
    357       0.3975      2.00000
    358       0.4021      2.00000
    359       0.4155      2.00000
    360       0.4294      2.00000
    361       0.4445      2.00000
    362       0.4467      2.00000
    363       0.5163      2.00000
    364       0.5178      2.00000
    365       0.5712      2.00000
    366       0.6489      2.00000
    367       0.6508      2.00000
    368       0.7278      2.00000
    369       0.7771      2.00000
    370       0.8165      2.00000
    371       0.8446      2.00000
    372       0.8801      2.00000
    373       0.8885      2.00000
    374       0.9090      2.00000
    375       0.9520      2.00000
    376       0.9813      2.00000
    377       0.9879      2.00000
    378       1.0070      2.00000
    379       1.0326      2.00000
    380       1.0709      2.00000
    381       1.0962      2.00000
    382       1.1177      2.00000
    383       1.1347      2.00000
    384       1.1406      2.00000
    385       1.1577      2.00000
    386       1.1634      2.00000
    387       1.2164      2.00000
    388       1.2233      2.00000
    389       1.2342      2.00000
    390       1.2432      2.00000
    391       1.2592      2.00000
    392       1.2679      2.00000
    393       1.2765      2.00000
    394       1.2823      2.00000
    395       1.3276      2.00000
    396       1.3378      2.00000
    397       1.3782      2.00000
    398       1.3925      2.00000
    399       1.4232      2.00000
    400       1.4393      2.00000
    401       1.4466      2.00000
    402       1.4575      2.00000
    403       1.4632      2.00000
    404       1.4689      2.00000
    405       1.4798      2.00000
    406       1.4985      2.00000
    407       1.5053      2.00000
    408       1.5390      2.00000
    409       1.5516      2.00000
    410       1.5574      2.00000
    411       1.5768      2.00000
    412       1.5824      2.00000
    413       1.6013      2.00000
    414       1.6100      2.00000
    415       1.6494      2.00000
    416       1.6511      2.00000
    417       1.6639      2.00000
    418       1.6896      2.00000
    419       1.7154      2.00000
    420       1.7447      2.00000
    421       1.7512      2.00000
    422       1.7859      2.00000
    423       1.8076      2.00000
    424       1.8113      2.00000
    425       1.8345      2.00000
    426       1.8793      2.00000
    427       1.9105      2.00000
    428       1.9160      2.00000
    429       1.9246      2.00000
    430       1.9912      2.00000
    431       1.9928      2.00000
    432       2.0132      2.00000
    433       6.8266      0.00000
    434       7.6262      0.00000
    435       7.7335      0.00000
    436       8.0552      0.00000
    437       8.1460      0.00000
    438       8.1948      0.00000
    439       8.2239      0.00000
    440       8.4047      0.00000
    441       8.4543      0.00000
    442       8.5011      0.00000
    443       8.5260      0.00000
    444       8.5581      0.00000
    445       8.5681      0.00000
    446       8.5744      0.00000
    447       8.6103      0.00000
    448       8.6633      0.00000
    449       8.6780      0.00000
    450       8.7054      0.00000
    451       8.7127      0.00000
    452       8.7501      0.00000
    453       8.7665      0.00000
    454       8.7730      0.00000
    455       8.8374      0.00000
    456       8.8433      0.00000
    457       8.8584      0.00000
    458       8.8624      0.00000
    459       8.9018      0.00000
    460       8.9303      0.00000
    461       8.9384      0.00000
    462       8.9513      0.00000
    463       8.9605      0.00000
    464       8.9778      0.00000
    465       8.9862      0.00000
    466       8.9984      0.00000
    467       9.0427      0.00000
    468       9.0745      0.00000
    469       9.1152      0.00000
    470       9.1246      0.00000
    471       9.1412      0.00000
    472       9.1700      0.00000
    473       9.1813      0.00000
    474       9.2046      0.00000
    475       9.2202      0.00000
    476       9.2366      0.00000
    477       9.2672      0.00000
    478       9.2741      0.00000
    479       9.2890      0.00000
    480       9.3092      0.00000
    481       9.3142      0.00000
    482       9.3214      0.00000
    483       9.3314      0.00000
    484       9.3506      0.00000
    485       9.3656      0.00000
    486       9.3881      0.00000
    487       9.4007      0.00000
    488       9.4242      0.00000
    489       9.4452      0.00000
    490       9.4541      0.00000
    491       9.4632      0.00000
    492       9.4786      0.00000
    493       9.4901      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5223      0.00000
    497       9.5351      0.00000
    498       9.5512      0.00000
    499       9.5817      0.00000
    500       9.5903      0.00000
    501       9.6005      0.00000
    502       9.6267      0.00000
    503       9.6287      0.00000
    504       9.6527      0.00000
    505       9.6652      0.00000
    506       9.6782      0.00000
    507       9.6833      0.00000
    508       9.6966      0.00000
    509       9.7092      0.00000
    510       9.7275      0.00000
    511       9.7373      0.00000
    512       9.7487      0.00000
    513       9.7628      0.00000
    514       9.7812      0.00000
    515       9.8020      0.00000
    516       9.8068      0.00000
    517       9.8160      0.00000
    518       9.8374      0.00000
    519       9.8566      0.00000
    520       9.8618      0.00000
    521       9.8788      0.00000
    522       9.8883      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2917      2.00000
      3     -36.2142      2.00000
      4     -36.1543      2.00000
      5     -36.1507      2.00000
      6     -36.1475      2.00000
      7     -36.0983      2.00000
      8     -35.9546      2.00000
      9     -35.8957      2.00000
     10     -35.8872      2.00000
     11     -35.8575      2.00000
     12     -35.8231      2.00000
     13     -35.7696      2.00000
     14     -35.7586      2.00000
     15     -35.7464      2.00000
     16     -35.7352      2.00000
     17     -35.7240      2.00000
     18     -35.7222      2.00000
     19     -35.6925      2.00000
     20     -35.6850      2.00000
     21     -35.6525      2.00000
     22     -35.5386      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5144      2.00000
     26     -35.5013      2.00000
     27     -35.4964      2.00000
     28     -35.4341      2.00000
     29     -35.4309      2.00000
     30     -35.4212      2.00000
     31     -18.8129      2.00000
     32     -18.6934      2.00000
     33     -18.5596      2.00000
     34     -18.3714      2.00000
     35     -18.3577      2.00000
     36     -18.3233      2.00000
     37     -18.3152      2.00000
     38     -18.2529      2.00000
     39     -18.2385      2.00000
     40     -18.1950      2.00000
     41     -18.1110      2.00000
     42     -18.1046      2.00000
     43     -18.0449      2.00000
     44     -18.0319      2.00000
     45     -18.0092      2.00000
     46     -17.9922      2.00000
     47     -17.9813      2.00000
     48     -17.9121      2.00000
     49     -17.8509      2.00000
     50     -17.6758      2.00000
     51     -17.6435      2.00000
     52     -17.5399      2.00000
     53     -17.5258      2.00000
     54     -17.5062      2.00000
     55     -17.4786      2.00000
     56     -17.4527      2.00000
     57     -17.3910      2.00000
     58     -17.3710      2.00000
     59     -17.3361      2.00000
     60     -17.3273      2.00000
     61     -17.3154      2.00000
     62     -17.3049      2.00000
     63     -17.2876      2.00000
     64     -17.2310      2.00000
     65     -17.2145      2.00000
     66     -17.2065      2.00000
     67     -17.2011      2.00000
     68     -17.1847      2.00000
     69     -17.1782      2.00000
     70     -17.1667      2.00000
     71     -17.1532      2.00000
     72     -17.1456      2.00000
     73     -17.1216      2.00000
     74     -17.1105      2.00000
     75     -17.0818      2.00000
     76     -17.0698      2.00000
     77     -17.0645      2.00000
     78     -17.0411      2.00000
     79     -17.0394      2.00000
     80     -17.0221      2.00000
     81     -17.0173      2.00000
     82     -17.0099      2.00000
     83     -16.9966      2.00000
     84     -16.9903      2.00000
     85     -16.9806      2.00000
     86     -16.9663      2.00000
     87     -16.9626      2.00000
     88     -16.9565      2.00000
     89     -16.9448      2.00000
     90     -16.9286      2.00000
     91     -16.9199      2.00000
     92     -16.9148      2.00000
     93     -16.8988      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8607      2.00000
     97     -16.8554      2.00000
     98     -16.8480      2.00000
     99     -16.8409      2.00000
    100     -16.8230      2.00000
    101     -16.8182      2.00000
    102     -16.8077      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7832      2.00000
    106     -16.7738      2.00000
    107     -16.7596      2.00000
    108     -16.7553      2.00000
    109     -16.7454      2.00000
    110     -16.7413      2.00000
    111     -16.7294      2.00000
    112     -16.7125      2.00000
    113     -16.7060      2.00000
    114     -16.7032      2.00000
    115     -16.6904      2.00000
    116     -16.6886      2.00000
    117     -16.6730      2.00000
    118     -16.6689      2.00000
    119     -16.6481      2.00000
    120     -16.6324      2.00000
    121     -16.6243      2.00000
    122     -16.6202      2.00000
    123     -16.5983      2.00000
    124     -16.5879      2.00000
    125     -16.5797      2.00000
    126     -16.5716      2.00000
    127     -16.5665      2.00000
    128     -16.5536      2.00000
    129     -16.5474      2.00000
    130     -16.5364      2.00000
    131     -16.5283      2.00000
    132     -16.4804      2.00000
    133     -16.4660      2.00000
    134     -16.4348      2.00000
    135     -16.4262      2.00000
    136     -16.4022      2.00000
    137     -16.3945      2.00000
    138     -16.3634      2.00000
    139     -16.3346      2.00000
    140     -15.8728      2.00000
    141     -15.7661      2.00000
    142     -15.7492      2.00000
    143     -15.6722      2.00000
    144     -15.5792      2.00000
    145     -15.5480      2.00000
    146     -15.5263      2.00000
    147     -15.4937      2.00000
    148     -15.4577      2.00000
    149     -15.4064      2.00000
    150     -15.3889      2.00000
    151     -15.3761      2.00000
    152     -15.3685      2.00000
    153     -15.3578      2.00000
    154     -15.3414      2.00000
    155     -15.3020      2.00000
    156     -15.2897      2.00000
    157     -15.2784      2.00000
    158     -15.2451      2.00000
    159     -15.2139      2.00000
    160     -15.2063      2.00000
    161     -15.2004      2.00000
    162     -15.1954      2.00000
    163     -15.1891      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1666      2.00000
    167     -15.1495      2.00000
    168     -15.1389      2.00000
    169     -15.1074      2.00000
    170     -15.0947      2.00000
    171     -15.0775      2.00000
    172     -15.0687      2.00000
    173     -15.0491      2.00000
    174     -15.0401      2.00000
    175     -15.0303      2.00000
    176     -15.0073      2.00000
    177     -14.9945      2.00000
    178     -14.9854      2.00000
    179     -14.9768      2.00000
    180     -14.9548      2.00000
    181     -14.9360      2.00000
    182     -14.9212      2.00000
    183     -14.9102      2.00000
    184     -14.8950      2.00000
    185     -14.8814      2.00000
    186     -14.8674      2.00000
    187     -14.8561      2.00000
    188     -14.8451      2.00000
    189     -14.8279      2.00000
    190     -14.8222      2.00000
    191     -14.7905      2.00000
    192     -14.7652      2.00000
    193     -14.7545      2.00000
    194     -14.7396      2.00000
    195     -14.7229      2.00000
    196     -14.5576      2.00000
    197     -14.5289      2.00000
    198     -14.4519      2.00000
    199      -6.5223      2.00000
    200      -5.4209      2.00000
    201      -5.3337      2.00000
    202      -5.2464      2.00000
    203      -5.0853      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9767      2.00000
    207      -4.9538      2.00000
    208      -4.9326      2.00000
    209      -4.8818      2.00000
    210      -4.8020      2.00000
    211      -4.7877      2.00000
    212      -4.7448      2.00000
    213      -4.6973      2.00000
    214      -4.6770      2.00000
    215      -4.6640      2.00000
    216      -4.6007      2.00000
    217      -4.5330      2.00000
    218      -3.7093      2.00000
    219      -3.4746      2.00000
    220      -3.3771      2.00000
    221      -3.2553      2.00000
    222      -3.2064      2.00000
    223      -3.1531      2.00000
    224      -3.1340      2.00000
    225      -3.1095      2.00000
    226      -3.0919      2.00000
    227      -3.0593      2.00000
    228      -3.0141      2.00000
    229      -3.0024      2.00000
    230      -2.9600      2.00000
    231      -2.9576      2.00000
    232      -2.9492      2.00000
    233      -2.9353      2.00000
    234      -2.8994      2.00000
    235      -2.8553      2.00000
    236      -2.8329      2.00000
    237      -2.7918      2.00000
    238      -2.7722      2.00000
    239      -2.7679      2.00000
    240      -2.7365      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7022      2.00000
    244      -2.6956      2.00000
    245      -2.6902      2.00000
    246      -2.6682      2.00000
    247      -2.6426      2.00000
    248      -2.6316      2.00000
    249      -2.6224      2.00000
    250      -2.5891      2.00000
    251      -2.5816      2.00000
    252      -2.5782      2.00000
    253      -2.5650      2.00000
    254      -2.5313      2.00000
    255      -2.5110      2.00000
    256      -2.4890      2.00000
    257      -2.4794      2.00000
    258      -2.4431      2.00000
    259      -2.4171      2.00000
    260      -2.3915      2.00000
    261      -2.3877      2.00000
    262      -2.3735      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2930      2.00000
    266      -2.2845      2.00000
    267      -2.2511      2.00000
    268      -2.2161      2.00000
    269      -2.2000      2.00000
    270      -2.1860      2.00000
    271      -2.1747      2.00000
    272      -2.1477      2.00000
    273      -2.1204      2.00000
    274      -2.0797      2.00000
    275      -2.0223      2.00000
    276      -1.9433      2.00000
    277      -1.6219      2.00000
    278      -1.4850      2.00000
    279      -1.2250      2.00000
    280      -1.1513      2.00000
    281      -1.0905      2.00000
    282      -1.0358      2.00000
    283      -1.0045      2.00000
    284      -0.9895      2.00000
    285      -0.9588      2.00000
    286      -0.8693      2.00000
    287      -0.8511      2.00000
    288      -0.8382      2.00000
    289      -0.8092      2.00000
    290      -0.7844      2.00000
    291      -0.7704      2.00000
    292      -0.7439      2.00000
    293      -0.7334      2.00000
    294      -0.7208      2.00000
    295      -0.6912      2.00000
    296      -0.6826      2.00000
    297      -0.6761      2.00000
    298      -0.6372      2.00000
    299      -0.6214      2.00000
    300      -0.6074      2.00000
    301      -0.5847      2.00000
    302      -0.5588      2.00000
    303      -0.5510      2.00000
    304      -0.5442      2.00000
    305      -0.5318      2.00000
    306      -0.4894      2.00000
    307      -0.4633      2.00000
    308      -0.4578      2.00000
    309      -0.4465      2.00000
    310      -0.4267      2.00000
    311      -0.4067      2.00000
    312      -0.3804      2.00000
    313      -0.3691      2.00000
    314      -0.3631      2.00000
    315      -0.3449      2.00000
    316      -0.3343      2.00000
    317      -0.3070      2.00000
    318      -0.3016      2.00000
    319      -0.2893      2.00000
    320      -0.2825      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2315      2.00000
    324      -0.2241      2.00000
    325      -0.2174      2.00000
    326      -0.1944      2.00000
    327      -0.1812      2.00000
    328      -0.1652      2.00000
    329      -0.1583      2.00000
    330      -0.1328      2.00000
    331      -0.1187      2.00000
    332      -0.1180      2.00000
    333      -0.0868      2.00000
    334      -0.0753      2.00000
    335      -0.0524      2.00000
    336      -0.0260      2.00000
    337      -0.0003      2.00000
    338       0.0091      2.00000
    339       0.0307      2.00000
    340       0.0420      2.00000
    341       0.0603      2.00000
    342       0.0755      2.00000
    343       0.0848      2.00000
    344       0.1232      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2035      2.00000
    348       0.2127      2.00000
    349       0.2267      2.00000
    350       0.2337      2.00000
    351       0.2575      2.00000
    352       0.2789      2.00000
    353       0.3025      2.00000
    354       0.3301      2.00000
    355       0.3454      2.00000
    356       0.3781      2.00000
    357       0.4103      2.00000
    358       0.4230      2.00000
    359       0.4606      2.00000
    360       0.4751      2.00000
    361       0.4906      2.00000
    362       0.5313      2.00000
    363       0.5475      2.00000
    364       0.5580      2.00000
    365       0.6517      2.00000
    366       0.6702      2.00000
    367       0.6816      2.00000
    368       0.7037      2.00000
    369       0.7217      2.00000
    370       0.7543      2.00000
    371       0.8335      2.00000
    372       0.8580      2.00000
    373       0.9065      2.00000
    374       0.9217      2.00000
    375       0.9742      2.00000
    376       1.0083      2.00000
    377       1.0116      2.00000
    378       1.0474      2.00000
    379       1.0537      2.00000
    380       1.0913      2.00000
    381       1.1065      2.00000
    382       1.1148      2.00000
    383       1.1569      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2000      2.00000
    387       1.2199      2.00000
    388       1.2354      2.00000
    389       1.2522      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2871      2.00000
    393       1.2913      2.00000
    394       1.3189      2.00000
    395       1.3376      2.00000
    396       1.3467      2.00000
    397       1.3683      2.00000
    398       1.3740      2.00000
    399       1.3980      2.00000
    400       1.4021      2.00000
    401       1.4141      2.00000
    402       1.4322      2.00000
    403       1.4424      2.00000
    404       1.4703      2.00000
    405       1.4738      2.00000
    406       1.4830      2.00000
    407       1.4984      2.00000
    408       1.5097      2.00000
    409       1.5130      2.00000
    410       1.5435      2.00000
    411       1.5523      2.00000
    412       1.5700      2.00000
    413       1.6006      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6502      2.00000
    418       1.6528      2.00000
    419       1.6937      2.00000
    420       1.6993      2.00000
    421       1.7154      2.00000
    422       1.7466      2.00000
    423       1.7662      2.00000
    424       1.7873      2.00000
    425       1.8017      2.00000
    426       1.8238      2.00000
    427       1.8305      2.00000
    428       1.8784      2.00000
    429       1.9338      2.00000
    430       1.9690      2.00000
    431       1.9919      2.00000
    432       2.0463      2.00000
    433       7.2539      0.00000
    434       7.9465      0.00000
    435       8.0116      0.00000
    436       8.0729      0.00000
    437       8.0803      0.00000
    438       8.1598      0.00000
    439       8.2366      0.00000
    440       8.3498      0.00000
    441       8.4071      0.00000
    442       8.4385      0.00000
    443       8.4758      0.00000
    444       8.5115      0.00000
    445       8.5728      0.00000
    446       8.5942      0.00000
    447       8.6109      0.00000
    448       8.6281      0.00000
    449       8.6643      0.00000
    450       8.6692      0.00000
    451       8.7161      0.00000
    452       8.7431      0.00000
    453       8.7669      0.00000
    454       8.8011      0.00000
    455       8.8159      0.00000
    456       8.8285      0.00000
    457       8.8631      0.00000
    458       8.8851      0.00000
    459       8.9063      0.00000
    460       8.9141      0.00000
    461       8.9508      0.00000
    462       8.9803      0.00000
    463       8.9971      0.00000
    464       9.0049      0.00000
    465       9.0327      0.00000
    466       9.0438      0.00000
    467       9.0723      0.00000
    468       9.0899      0.00000
    469       9.1106      0.00000
    470       9.1253      0.00000
    471       9.1478      0.00000
    472       9.1649      0.00000
    473       9.1770      0.00000
    474       9.2033      0.00000
    475       9.2195      0.00000
    476       9.2299      0.00000
    477       9.2378      0.00000
    478       9.2563      0.00000
    479       9.2612      0.00000
    480       9.2712      0.00000
    481       9.3008      0.00000
    482       9.3143      0.00000
    483       9.3317      0.00000
    484       9.3390      0.00000
    485       9.3661      0.00000
    486       9.3716      0.00000
    487       9.3979      0.00000
    488       9.4031      0.00000
    489       9.4147      0.00000
    490       9.4216      0.00000
    491       9.4377      0.00000
    492       9.4415      0.00000
    493       9.4639      0.00000
    494       9.4798      0.00000
    495       9.4959      0.00000
    496       9.5106      0.00000
    497       9.5284      0.00000
    498       9.5355      0.00000
    499       9.5519      0.00000
    500       9.5659      0.00000
    501       9.5742      0.00000
    502       9.6016      0.00000
    503       9.6088      0.00000
    504       9.6147      0.00000
    505       9.6246      0.00000
    506       9.6379      0.00000
    507       9.6433      0.00000
    508       9.6598      0.00000
    509       9.6785      0.00000
    510       9.6860      0.00000
    511       9.7066      0.00000
    512       9.7119      0.00000
    513       9.7128      0.00000
    514       9.7328      0.00000
    515       9.7665      0.00000
    516       9.7819      0.00000
    517       9.8062      0.00000
    518       9.8209      0.00000
    519       9.8420      0.00000
    520       9.8510      0.00000
    521       9.8565      0.00000
    522       9.8816      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2917      2.00000
      3     -36.2142      2.00000
      4     -36.1543      2.00000
      5     -36.1508      2.00000
      6     -36.1475      2.00000
      7     -36.0983      2.00000
      8     -35.9546      2.00000
      9     -35.8957      2.00000
     10     -35.8872      2.00000
     11     -35.8575      2.00000
     12     -35.8231      2.00000
     13     -35.7696      2.00000
     14     -35.7586      2.00000
     15     -35.7464      2.00000
     16     -35.7352      2.00000
     17     -35.7240      2.00000
     18     -35.7222      2.00000
     19     -35.6925      2.00000
     20     -35.6850      2.00000
     21     -35.6525      2.00000
     22     -35.5386      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5144      2.00000
     26     -35.5013      2.00000
     27     -35.4964      2.00000
     28     -35.4341      2.00000
     29     -35.4309      2.00000
     30     -35.4212      2.00000
     31     -18.8208      2.00000
     32     -18.6498      2.00000
     33     -18.6003      2.00000
     34     -18.3734      2.00000
     35     -18.3546      2.00000
     36     -18.3240      2.00000
     37     -18.3077      2.00000
     38     -18.2615      2.00000
     39     -18.2260      2.00000
     40     -18.2069      2.00000
     41     -18.1149      2.00000
     42     -18.1031      2.00000
     43     -18.0381      2.00000
     44     -18.0295      2.00000
     45     -18.0166      2.00000
     46     -17.9934      2.00000
     47     -17.9833      2.00000
     48     -17.9137      2.00000
     49     -17.8496      2.00000
     50     -17.6545      2.00000
     51     -17.6289      2.00000
     52     -17.5716      2.00000
     53     -17.5244      2.00000
     54     -17.4880      2.00000
     55     -17.4692      2.00000
     56     -17.4322      2.00000
     57     -17.4193      2.00000
     58     -17.3937      2.00000
     59     -17.3549      2.00000
     60     -17.3294      2.00000
     61     -17.3121      2.00000
     62     -17.2997      2.00000
     63     -17.2679      2.00000
     64     -17.2212      2.00000
     65     -17.2179      2.00000
     66     -17.2118      2.00000
     67     -17.2058      2.00000
     68     -17.1926      2.00000
     69     -17.1827      2.00000
     70     -17.1690      2.00000
     71     -17.1630      2.00000
     72     -17.1321      2.00000
     73     -17.1208      2.00000
     74     -17.1010      2.00000
     75     -17.0781      2.00000
     76     -17.0713      2.00000
     77     -17.0566      2.00000
     78     -17.0455      2.00000
     79     -17.0378      2.00000
     80     -17.0267      2.00000
     81     -17.0146      2.00000
     82     -17.0084      2.00000
     83     -17.0004      2.00000
     84     -16.9854      2.00000
     85     -16.9749      2.00000
     86     -16.9695      2.00000
     87     -16.9651      2.00000
     88     -16.9602      2.00000
     89     -16.9526      2.00000
     90     -16.9375      2.00000
     91     -16.9188      2.00000
     92     -16.9118      2.00000
     93     -16.8941      2.00000
     94     -16.8857      2.00000
     95     -16.8778      2.00000
     96     -16.8652      2.00000
     97     -16.8548      2.00000
     98     -16.8443      2.00000
     99     -16.8426      2.00000
    100     -16.8256      2.00000
    101     -16.8211      2.00000
    102     -16.8126      2.00000
    103     -16.7910      2.00000
    104     -16.7895      2.00000
    105     -16.7840      2.00000
    106     -16.7761      2.00000
    107     -16.7669      2.00000
    108     -16.7547      2.00000
    109     -16.7472      2.00000
    110     -16.7381      2.00000
    111     -16.7351      2.00000
    112     -16.7215      2.00000
    113     -16.7085      2.00000
    114     -16.6959      2.00000
    115     -16.6941      2.00000
    116     -16.6883      2.00000
    117     -16.6794      2.00000
    118     -16.6589      2.00000
    119     -16.6445      2.00000
    120     -16.6346      2.00000
    121     -16.6264      2.00000
    122     -16.6138      2.00000
    123     -16.5934      2.00000
    124     -16.5929      2.00000
    125     -16.5765      2.00000
    126     -16.5684      2.00000
    127     -16.5642      2.00000
    128     -16.5527      2.00000
    129     -16.5465      2.00000
    130     -16.5365      2.00000
    131     -16.5275      2.00000
    132     -16.4896      2.00000
    133     -16.4644      2.00000
    134     -16.4339      2.00000
    135     -16.4296      2.00000
    136     -16.3991      2.00000
    137     -16.3957      2.00000
    138     -16.3612      2.00000
    139     -16.3349      2.00000
    140     -15.8683      2.00000
    141     -15.7601      2.00000
    142     -15.7285      2.00000
    143     -15.6898      2.00000
    144     -15.5977      2.00000
    145     -15.5595      2.00000
    146     -15.5347      2.00000
    147     -15.4947      2.00000
    148     -15.4403      2.00000
    149     -15.4078      2.00000
    150     -15.3936      2.00000
    151     -15.3814      2.00000
    152     -15.3740      2.00000
    153     -15.3489      2.00000
    154     -15.3289      2.00000
    155     -15.3162      2.00000
    156     -15.2863      2.00000
    157     -15.2681      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2132      2.00000
    161     -15.1986      2.00000
    162     -15.1949      2.00000
    163     -15.1835      2.00000
    164     -15.1783      2.00000
    165     -15.1732      2.00000
    166     -15.1622      2.00000
    167     -15.1563      2.00000
    168     -15.1355      2.00000
    169     -15.1091      2.00000
    170     -15.0954      2.00000
    171     -15.0762      2.00000
    172     -15.0688      2.00000
    173     -15.0474      2.00000
    174     -15.0399      2.00000
    175     -15.0266      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9897      2.00000
    179     -14.9752      2.00000
    180     -14.9594      2.00000
    181     -14.9334      2.00000
    182     -14.9225      2.00000
    183     -14.9115      2.00000
    184     -14.8917      2.00000
    185     -14.8876      2.00000
    186     -14.8658      2.00000
    187     -14.8552      2.00000
    188     -14.8400      2.00000
    189     -14.8311      2.00000
    190     -14.8211      2.00000
    191     -14.7896      2.00000
    192     -14.7637      2.00000
    193     -14.7567      2.00000
    194     -14.7387      2.00000
    195     -14.7242      2.00000
    196     -14.5579      2.00000
    197     -14.5285      2.00000
    198     -14.4519      2.00000
    199      -6.5200      2.00000
    200      -5.4216      2.00000
    201      -5.3074      2.00000
    202      -5.2867      2.00000
    203      -5.0867      2.00000
    204      -5.0726      2.00000
    205      -4.9876      2.00000
    206      -4.9634      2.00000
    207      -4.9581      2.00000
    208      -4.9373      2.00000
    209      -4.8805      2.00000
    210      -4.7982      2.00000
    211      -4.7886      2.00000
    212      -4.7484      2.00000
    213      -4.7034      2.00000
    214      -4.6739      2.00000
    215      -4.6629      2.00000
    216      -4.6009      2.00000
    217      -4.5337      2.00000
    218      -3.6579      2.00000
    219      -3.4786      2.00000
    220      -3.4000      2.00000
    221      -3.2737      2.00000
    222      -3.2475      2.00000
    223      -3.1941      2.00000
    224      -3.1384      2.00000
    225      -3.0886      2.00000
    226      -3.0649      2.00000
    227      -3.0478      2.00000
    228      -3.0059      2.00000
    229      -2.9842      2.00000
    230      -2.9717      2.00000
    231      -2.9649      2.00000
    232      -2.9559      2.00000
    233      -2.9189      2.00000
    234      -2.9095      2.00000
    235      -2.8598      2.00000
    236      -2.8248      2.00000
    237      -2.7979      2.00000
    238      -2.7895      2.00000
    239      -2.7648      2.00000
    240      -2.7353      2.00000
    241      -2.7273      2.00000
    242      -2.7199      2.00000
    243      -2.7095      2.00000
    244      -2.6981      2.00000
    245      -2.6895      2.00000
    246      -2.6843      2.00000
    247      -2.6488      2.00000
    248      -2.6210      2.00000
    249      -2.6154      2.00000
    250      -2.5868      2.00000
    251      -2.5712      2.00000
    252      -2.5675      2.00000
    253      -2.5523      2.00000
    254      -2.5361      2.00000
    255      -2.5101      2.00000
    256      -2.4915      2.00000
    257      -2.4753      2.00000
    258      -2.4442      2.00000
    259      -2.4185      2.00000
    260      -2.3891      2.00000
    261      -2.3835      2.00000
    262      -2.3713      2.00000
    263      -2.3428      2.00000
    264      -2.3272      2.00000
    265      -2.3067      2.00000
    266      -2.2797      2.00000
    267      -2.2509      2.00000
    268      -2.2170      2.00000
    269      -2.1962      2.00000
    270      -2.1850      2.00000
    271      -2.1749      2.00000
    272      -2.1431      2.00000
    273      -2.1217      2.00000
    274      -2.0826      2.00000
    275      -2.0191      2.00000
    276      -1.9450      2.00000
    277      -1.6219      2.00000
    278      -1.4440      2.00000
    279      -1.2253      2.00000
    280      -1.1645      2.00000
    281      -1.0985      2.00000
    282      -1.0658      2.00000
    283      -0.9995      2.00000
    284      -0.9872      2.00000
    285      -0.9601      2.00000
    286      -0.8737      2.00000
    287      -0.8529      2.00000
    288      -0.8429      2.00000
    289      -0.8024      2.00000
    290      -0.7893      2.00000
    291      -0.7685      2.00000
    292      -0.7453      2.00000
    293      -0.7394      2.00000
    294      -0.7245      2.00000
    295      -0.6895      2.00000
    296      -0.6740      2.00000
    297      -0.6586      2.00000
    298      -0.6416      2.00000
    299      -0.6324      2.00000
    300      -0.6208      2.00000
    301      -0.6000      2.00000
    302      -0.5605      2.00000
    303      -0.5481      2.00000
    304      -0.5440      2.00000
    305      -0.5384      2.00000
    306      -0.4926      2.00000
    307      -0.4772      2.00000
    308      -0.4503      2.00000
    309      -0.4483      2.00000
    310      -0.4216      2.00000
    311      -0.3908      2.00000
    312      -0.3841      2.00000
    313      -0.3797      2.00000
    314      -0.3631      2.00000
    315      -0.3399      2.00000
    316      -0.3230      2.00000
    317      -0.3073      2.00000
    318      -0.3014      2.00000
    319      -0.2846      2.00000
    320      -0.2792      2.00000
    321      -0.2687      2.00000
    322      -0.2410      2.00000
    323      -0.2364      2.00000
    324      -0.2259      2.00000
    325      -0.2143      2.00000
    326      -0.2039      2.00000
    327      -0.1810      2.00000
    328      -0.1581      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1195      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0682      2.00000
    335      -0.0424      2.00000
    336      -0.0159      2.00000
    337      -0.0069      2.00000
    338       0.0134      2.00000
    339       0.0202      2.00000
    340       0.0510      2.00000
    341       0.0643      2.00000
    342       0.0735      2.00000
    343       0.0786      2.00000
    344       0.1367      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2065      2.00000
    349       0.2291      2.00000
    350       0.2438      2.00000
    351       0.2541      2.00000
    352       0.2787      2.00000
    353       0.3037      2.00000
    354       0.3355      2.00000
    355       0.3422      2.00000
    356       0.3841      2.00000
    357       0.4038      2.00000
    358       0.4305      2.00000
    359       0.4501      2.00000
    360       0.4798      2.00000
    361       0.4918      2.00000
    362       0.5196      2.00000
    363       0.5513      2.00000
    364       0.5604      2.00000
    365       0.6535      2.00000
    366       0.6805      2.00000
    367       0.6986      2.00000
    368       0.7099      2.00000
    369       0.7255      2.00000
    370       0.7497      2.00000
    371       0.8284      2.00000
    372       0.8627      2.00000
    373       0.9074      2.00000
    374       0.9527      2.00000
    375       0.9533      2.00000
    376       0.9983      2.00000
    377       1.0077      2.00000
    378       1.0414      2.00000
    379       1.0581      2.00000
    380       1.0891      2.00000
    381       1.1028      2.00000
    382       1.1297      2.00000
    383       1.1399      2.00000
    384       1.1501      2.00000
    385       1.1793      2.00000
    386       1.2160      2.00000
    387       1.2174      2.00000
    388       1.2434      2.00000
    389       1.2471      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3040      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3727      2.00000
    398       1.3776      2.00000
    399       1.3859      2.00000
    400       1.4141      2.00000
    401       1.4180      2.00000
    402       1.4333      2.00000
    403       1.4450      2.00000
    404       1.4539      2.00000
    405       1.4695      2.00000
    406       1.4848      2.00000
    407       1.4961      2.00000
    408       1.5084      2.00000
    409       1.5206      2.00000
    410       1.5355      2.00000
    411       1.5556      2.00000
    412       1.5800      2.00000
    413       1.5924      2.00000
    414       1.6062      2.00000
    415       1.6223      2.00000
    416       1.6263      2.00000
    417       1.6479      2.00000
    418       1.6628      2.00000
    419       1.6873      2.00000
    420       1.7044      2.00000
    421       1.7210      2.00000
    422       1.7476      2.00000
    423       1.7629      2.00000
    424       1.7881      2.00000
    425       1.8037      2.00000
    426       1.8233      2.00000
    427       1.8330      2.00000
    428       1.8764      2.00000
    429       1.9341      2.00000
    430       1.9690      2.00000
    431       1.9896      2.00000
    432       2.0460      2.00000
    433       7.2612      0.00000
    434       7.8710      0.00000
    435       8.0172      0.00000
    436       8.0894      0.00000
    437       8.1080      0.00000
    438       8.1487      0.00000
    439       8.2922      0.00000
    440       8.3762      0.00000
    441       8.3895      0.00000
    442       8.4397      0.00000
    443       8.4634      0.00000
    444       8.5069      0.00000
    445       8.5352      0.00000
    446       8.5785      0.00000
    447       8.6317      0.00000
    448       8.6442      0.00000
    449       8.6813      0.00000
    450       8.7108      0.00000
    451       8.7411      0.00000
    452       8.7476      0.00000
    453       8.7571      0.00000
    454       8.7758      0.00000
    455       8.8202      0.00000
    456       8.8392      0.00000
    457       8.8693      0.00000
    458       8.8877      0.00000
    459       8.9170      0.00000
    460       8.9194      0.00000
    461       8.9394      0.00000
    462       8.9488      0.00000
    463       8.9894      0.00000
    464       9.0101      0.00000
    465       9.0353      0.00000
    466       9.0366      0.00000
    467       9.0598      0.00000
    468       9.0843      0.00000
    469       9.1073      0.00000
    470       9.1278      0.00000
    471       9.1402      0.00000
    472       9.1455      0.00000
    473       9.1634      0.00000
    474       9.1848      0.00000
    475       9.1964      0.00000
    476       9.2175      0.00000
    477       9.2305      0.00000
    478       9.2523      0.00000
    479       9.2739      0.00000
    480       9.2882      0.00000
    481       9.2981      0.00000
    482       9.3041      0.00000
    483       9.3263      0.00000
    484       9.3420      0.00000
    485       9.3568      0.00000
    486       9.3665      0.00000
    487       9.3821      0.00000
    488       9.3850      0.00000
    489       9.4032      0.00000
    490       9.4211      0.00000
    491       9.4374      0.00000
    492       9.4446      0.00000
    493       9.4677      0.00000
    494       9.4967      0.00000
    495       9.5043      0.00000
    496       9.5221      0.00000
    497       9.5275      0.00000
    498       9.5538      0.00000
    499       9.5555      0.00000
    500       9.5616      0.00000
    501       9.5754      0.00000
    502       9.5895      0.00000
    503       9.5969      0.00000
    504       9.6156      0.00000
    505       9.6259      0.00000
    506       9.6331      0.00000
    507       9.6387      0.00000
    508       9.6508      0.00000
    509       9.6698      0.00000
    510       9.6927      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7246      0.00000
    514       9.7421      0.00000
    515       9.7582      0.00000
    516       9.7754      0.00000
    517       9.8153      0.00000
    518       9.8252      0.00000
    519       9.8432      0.00000
    520       9.8583      0.00000
    521       9.8620      0.00000
    522       9.8856      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4149      2.00000
      2     -36.2917      2.00000
      3     -36.2142      2.00000
      4     -36.1543      2.00000
      5     -36.1508      2.00000
      6     -36.1474      2.00000
      7     -36.0983      2.00000
      8     -35.9546      2.00000
      9     -35.8957      2.00000
     10     -35.8872      2.00000
     11     -35.8575      2.00000
     12     -35.8231      2.00000
     13     -35.7696      2.00000
     14     -35.7586      2.00000
     15     -35.7464      2.00000
     16     -35.7352      2.00000
     17     -35.7240      2.00000
     18     -35.7222      2.00000
     19     -35.6925      2.00000
     20     -35.6850      2.00000
     21     -35.6525      2.00000
     22     -35.5386      2.00000
     23     -35.5370      2.00000
     24     -35.5275      2.00000
     25     -35.5144      2.00000
     26     -35.5013      2.00000
     27     -35.4964      2.00000
     28     -35.4341      2.00000
     29     -35.4309      2.00000
     30     -35.4212      2.00000
     31     -18.7967      2.00000
     32     -18.6550      2.00000
     33     -18.6152      2.00000
     34     -18.3783      2.00000
     35     -18.3629      2.00000
     36     -18.3322      2.00000
     37     -18.2945      2.00000
     38     -18.2687      2.00000
     39     -18.2385      2.00000
     40     -18.2050      2.00000
     41     -18.1120      2.00000
     42     -18.1012      2.00000
     43     -18.0414      2.00000
     44     -18.0371      2.00000
     45     -18.0171      2.00000
     46     -17.9951      2.00000
     47     -17.9773      2.00000
     48     -17.9080      2.00000
     49     -17.8510      2.00000
     50     -17.6696      2.00000
     51     -17.5792      2.00000
     52     -17.5516      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4829      2.00000
     56     -17.4120      2.00000
     57     -17.3931      2.00000
     58     -17.3732      2.00000
     59     -17.3486      2.00000
     60     -17.3311      2.00000
     61     -17.3150      2.00000
     62     -17.3127      2.00000
     63     -17.2874      2.00000
     64     -17.2384      2.00000
     65     -17.2142      2.00000
     66     -17.2122      2.00000
     67     -17.2053      2.00000
     68     -17.1910      2.00000
     69     -17.1743      2.00000
     70     -17.1738      2.00000
     71     -17.1604      2.00000
     72     -17.1375      2.00000
     73     -17.1258      2.00000
     74     -17.1111      2.00000
     75     -17.0861      2.00000
     76     -17.0730      2.00000
     77     -17.0645      2.00000
     78     -17.0417      2.00000
     79     -17.0365      2.00000
     80     -17.0218      2.00000
     81     -17.0152      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9823      2.00000
     85     -16.9716      2.00000
     86     -16.9654      2.00000
     87     -16.9543      2.00000
     88     -16.9538      2.00000
     89     -16.9461      2.00000
     90     -16.9284      2.00000
     91     -16.9243      2.00000
     92     -16.9159      2.00000
     93     -16.9040      2.00000
     94     -16.8943      2.00000
     95     -16.8844      2.00000
     96     -16.8652      2.00000
     97     -16.8606      2.00000
     98     -16.8481      2.00000
     99     -16.8347      2.00000
    100     -16.8288      2.00000
    101     -16.8217      2.00000
    102     -16.8040      2.00000
    103     -16.7932      2.00000
    104     -16.7867      2.00000
    105     -16.7800      2.00000
    106     -16.7747      2.00000
    107     -16.7691      2.00000
    108     -16.7634      2.00000
    109     -16.7419      2.00000
    110     -16.7338      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7076      2.00000
    114     -16.6982      2.00000
    115     -16.6972      2.00000
    116     -16.6782      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6493      2.00000
    120     -16.6394      2.00000
    121     -16.6228      2.00000
    122     -16.6150      2.00000
    123     -16.5955      2.00000
    124     -16.5909      2.00000
    125     -16.5832      2.00000
    126     -16.5695      2.00000
    127     -16.5645      2.00000
    128     -16.5495      2.00000
    129     -16.5439      2.00000
    130     -16.5393      2.00000
    131     -16.5311      2.00000
    132     -16.4822      2.00000
    133     -16.4668      2.00000
    134     -16.4304      2.00000
    135     -16.4279      2.00000
    136     -16.3998      2.00000
    137     -16.3986      2.00000
    138     -16.3630      2.00000
    139     -16.3340      2.00000
    140     -15.8902      2.00000
    141     -15.7442      2.00000
    142     -15.7244      2.00000
    143     -15.6812      2.00000
    144     -15.5904      2.00000
    145     -15.5595      2.00000
    146     -15.5502      2.00000
    147     -15.4739      2.00000
    148     -15.4568      2.00000
    149     -15.4119      2.00000
    150     -15.4081      2.00000
    151     -15.3686      2.00000
    152     -15.3599      2.00000
    153     -15.3443      2.00000
    154     -15.3339      2.00000
    155     -15.3205      2.00000
    156     -15.2910      2.00000
    157     -15.2736      2.00000
    158     -15.2405      2.00000
    159     -15.2178      2.00000
    160     -15.2065      2.00000
    161     -15.2008      2.00000
    162     -15.1951      2.00000
    163     -15.1887      2.00000
    164     -15.1750      2.00000
    165     -15.1706      2.00000
    166     -15.1651      2.00000
    167     -15.1613      2.00000
    168     -15.1322      2.00000
    169     -15.1111      2.00000
    170     -15.0925      2.00000
    171     -15.0826      2.00000
    172     -15.0689      2.00000
    173     -15.0475      2.00000
    174     -15.0420      2.00000
    175     -15.0239      2.00000
    176     -15.0072      2.00000
    177     -14.9969      2.00000
    178     -14.9829      2.00000
    179     -14.9771      2.00000
    180     -14.9578      2.00000
    181     -14.9344      2.00000
    182     -14.9214      2.00000
    183     -14.9133      2.00000
    184     -14.8899      2.00000
    185     -14.8860      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8463      2.00000
    189     -14.8276      2.00000
    190     -14.8206      2.00000
    191     -14.7901      2.00000
    192     -14.7661      2.00000
    193     -14.7550      2.00000
    194     -14.7399      2.00000
    195     -14.7245      2.00000
    196     -14.5572      2.00000
    197     -14.5280      2.00000
    198     -14.4524      2.00000
    199      -6.5148      2.00000
    200      -5.4328      2.00000
    201      -5.3341      2.00000
    202      -5.2428      2.00000
    203      -5.0823      2.00000
    204      -5.0786      2.00000
    205      -4.9863      2.00000
    206      -4.9730      2.00000
    207      -4.9655      2.00000
    208      -4.9332      2.00000
    209      -4.8777      2.00000
    210      -4.7983      2.00000
    211      -4.7915      2.00000
    212      -4.7471      2.00000
    213      -4.7061      2.00000
    214      -4.6733      2.00000
    215      -4.6599      2.00000
    216      -4.5994      2.00000
    217      -4.5345      2.00000
    218      -3.6563      2.00000
    219      -3.4375      2.00000
    220      -3.3955      2.00000
    221      -3.2749      2.00000
    222      -3.2393      2.00000
    223      -3.1623      2.00000
    224      -3.1060      2.00000
    225      -3.1017      2.00000
    226      -3.0811      2.00000
    227      -3.0783      2.00000
    228      -3.0126      2.00000
    229      -2.9954      2.00000
    230      -2.9776      2.00000
    231      -2.9569      2.00000
    232      -2.9246      2.00000
    233      -2.9166      2.00000
    234      -2.9025      2.00000
    235      -2.8672      2.00000
    236      -2.8279      2.00000
    237      -2.8138      2.00000
    238      -2.7810      2.00000
    239      -2.7603      2.00000
    240      -2.7465      2.00000
    241      -2.7452      2.00000
    242      -2.7230      2.00000
    243      -2.7137      2.00000
    244      -2.7050      2.00000
    245      -2.6948      2.00000
    246      -2.6684      2.00000
    247      -2.6602      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5916      2.00000
    251      -2.5800      2.00000
    252      -2.5625      2.00000
    253      -2.5562      2.00000
    254      -2.5505      2.00000
    255      -2.5110      2.00000
    256      -2.4882      2.00000
    257      -2.4768      2.00000
    258      -2.4404      2.00000
    259      -2.4156      2.00000
    260      -2.3984      2.00000
    261      -2.3846      2.00000
    262      -2.3740      2.00000
    263      -2.3392      2.00000
    264      -2.3355      2.00000
    265      -2.2970      2.00000
    266      -2.2820      2.00000
    267      -2.2520      2.00000
    268      -2.2205      2.00000
    269      -2.2019      2.00000
    270      -2.1833      2.00000
    271      -2.1809      2.00000
    272      -2.1465      2.00000
    273      -2.1185      2.00000
    274      -2.0787      2.00000
    275      -2.0169      2.00000
    276      -1.9439      2.00000
    277      -1.6228      2.00000
    278      -1.5138      2.00000
    279      -1.2288      2.00000
    280      -1.1337      2.00000
    281      -1.0918      2.00000
    282      -1.0404      2.00000
    283      -0.9776      2.00000
    284      -0.9662      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8697      2.00000
    288      -0.8230      2.00000
    289      -0.8033      2.00000
    290      -0.7881      2.00000
    291      -0.7666      2.00000
    292      -0.7608      2.00000
    293      -0.7224      2.00000
    294      -0.7141      2.00000
    295      -0.6940      2.00000
    296      -0.6823      2.00000
    297      -0.6749      2.00000
    298      -0.6494      2.00000
    299      -0.6288      2.00000
    300      -0.6239      2.00000
    301      -0.6094      2.00000
    302      -0.5569      2.00000
    303      -0.5500      2.00000
    304      -0.5349      2.00000
    305      -0.5198      2.00000
    306      -0.4909      2.00000
    307      -0.4699      2.00000
    308      -0.4585      2.00000
    309      -0.4473      2.00000
    310      -0.4242      2.00000
    311      -0.3814      2.00000
    312      -0.3802      2.00000
    313      -0.3761      2.00000
    314      -0.3592      2.00000
    315      -0.3484      2.00000
    316      -0.3214      2.00000
    317      -0.3106      2.00000
    318      -0.2965      2.00000
    319      -0.2880      2.00000
    320      -0.2766      2.00000
    321      -0.2652      2.00000
    322      -0.2505      2.00000
    323      -0.2396      2.00000
    324      -0.2252      2.00000
    325      -0.2152      2.00000
    326      -0.2081      2.00000
    327      -0.1788      2.00000
    328      -0.1655      2.00000
    329      -0.1396      2.00000
    330      -0.1299      2.00000
    331      -0.1233      2.00000
    332      -0.1117      2.00000
    333      -0.0870      2.00000
    334      -0.0631      2.00000
    335      -0.0607      2.00000
    336      -0.0122      2.00000
    337       0.0055      2.00000
    338       0.0104      2.00000
    339       0.0268      2.00000
    340       0.0483      2.00000
    341       0.0749      2.00000
    342       0.0814      2.00000
    343       0.0865      2.00000
    344       0.1189      2.00000
    345       0.1589      2.00000
    346       0.1678      2.00000
    347       0.1994      2.00000
    348       0.2132      2.00000
    349       0.2208      2.00000
    350       0.2409      2.00000
    351       0.2531      2.00000
    352       0.2793      2.00000
    353       0.3011      2.00000
    354       0.3358      2.00000
    355       0.3471      2.00000
    356       0.3846      2.00000
    357       0.4058      2.00000
    358       0.4233      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4923      2.00000
    362       0.5276      2.00000
    363       0.5513      2.00000
    364       0.5569      2.00000
    365       0.6494      2.00000
    366       0.6533      2.00000
    367       0.6804      2.00000
    368       0.7064      2.00000
    369       0.7233      2.00000
    370       0.8074      2.00000
    371       0.8223      2.00000
    372       0.8694      2.00000
    373       0.9093      2.00000
    374       0.9189      2.00000
    375       0.9543      2.00000
    376       0.9964      2.00000
    377       1.0237      2.00000
    378       1.0468      2.00000
    379       1.0540      2.00000
    380       1.0756      2.00000
    381       1.0881      2.00000
    382       1.1055      2.00000
    383       1.1458      2.00000
    384       1.1716      2.00000
    385       1.1953      2.00000
    386       1.2077      2.00000
    387       1.2235      2.00000
    388       1.2407      2.00000
    389       1.2480      2.00000
    390       1.2563      2.00000
    391       1.2726      2.00000
    392       1.2817      2.00000
    393       1.2928      2.00000
    394       1.3261      2.00000
    395       1.3392      2.00000
    396       1.3487      2.00000
    397       1.3745      2.00000
    398       1.3921      2.00000
    399       1.3963      2.00000
    400       1.4052      2.00000
    401       1.4169      2.00000
    402       1.4301      2.00000
    403       1.4333      2.00000
    404       1.4642      2.00000
    405       1.4725      2.00000
    406       1.4807      2.00000
    407       1.5092      2.00000
    408       1.5141      2.00000
    409       1.5215      2.00000
    410       1.5338      2.00000
    411       1.5566      2.00000
    412       1.5758      2.00000
    413       1.5987      2.00000
    414       1.6094      2.00000
    415       1.6167      2.00000
    416       1.6249      2.00000
    417       1.6461      2.00000
    418       1.6669      2.00000
    419       1.6922      2.00000
    420       1.6996      2.00000
    421       1.7153      2.00000
    422       1.7386      2.00000
    423       1.7667      2.00000
    424       1.7811      2.00000
    425       1.8052      2.00000
    426       1.8228      2.00000
    427       1.8398      2.00000
    428       1.8714      2.00000
    429       1.9341      2.00000
    430       1.9686      2.00000
    431       1.9920      2.00000
    432       2.0465      2.00000
    433       7.2172      0.00000
    434       7.9363      0.00000
    435       7.9933      0.00000
    436       8.0564      0.00000
    437       8.1237      0.00000
    438       8.1387      0.00000
    439       8.2757      0.00000
    440       8.3352      0.00000
    441       8.4060      0.00000
    442       8.4697      0.00000
    443       8.4847      0.00000
    444       8.5115      0.00000
    445       8.5631      0.00000
    446       8.5979      0.00000
    447       8.6106      0.00000
    448       8.6377      0.00000
    449       8.6657      0.00000
    450       8.6963      0.00000
    451       8.7153      0.00000
    452       8.7385      0.00000
    453       8.7713      0.00000
    454       8.7961      0.00000
    455       8.8255      0.00000
    456       8.8434      0.00000
    457       8.8536      0.00000
    458       8.8776      0.00000
    459       8.8995      0.00000
    460       8.9415      0.00000
    461       8.9581      0.00000
    462       8.9724      0.00000
    463       8.9956      0.00000
    464       9.0158      0.00000
    465       9.0301      0.00000
    466       9.0455      0.00000
    467       9.0546      0.00000
    468       9.0986      0.00000
    469       9.1153      0.00000
    470       9.1412      0.00000
    471       9.1532      0.00000
    472       9.1645      0.00000
    473       9.1862      0.00000
    474       9.1999      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2368      0.00000
    478       9.2417      0.00000
    479       9.2571      0.00000
    480       9.2647      0.00000
    481       9.2949      0.00000
    482       9.3116      0.00000
    483       9.3360      0.00000
    484       9.3443      0.00000
    485       9.3568      0.00000
    486       9.3678      0.00000
    487       9.3755      0.00000
    488       9.3864      0.00000
    489       9.4036      0.00000
    490       9.4089      0.00000
    491       9.4336      0.00000
    492       9.4374      0.00000
    493       9.4647      0.00000
    494       9.4775      0.00000
    495       9.4905      0.00000
    496       9.5215      0.00000
    497       9.5381      0.00000
    498       9.5515      0.00000
    499       9.5674      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5976      0.00000
    503       9.6033      0.00000
    504       9.6145      0.00000
    505       9.6260      0.00000
    506       9.6484      0.00000
    507       9.6589      0.00000
    508       9.6625      0.00000
    509       9.6851      0.00000
    510       9.7004      0.00000
    511       9.7070      0.00000
    512       9.7170      0.00000
    513       9.7222      0.00000
    514       9.7399      0.00000
    515       9.7641      0.00000
    516       9.7801      0.00000
    517       9.7954      0.00000
    518       9.8074      0.00000
    519       9.8254      0.00000
    520       9.8524      0.00000
    521       9.8626      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.334 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.281  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.201
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.231   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.032
  0.246   0.231  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.070   0.024
  0.073   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.22611-16753.58250-15823.71465     3.98394     2.54859   -50.95967
  Hartree  5565.95564  5665.40959  6098.55626     3.72793     3.45805   -25.99432
  E(xc)   -4054.10446 -4053.41525 -4049.05026     0.14124    -0.23882    -0.09891
  Local   -1894.60678 -2177.01785 -3465.10749    -4.22662   -10.93465    72.16248
  n-local -2183.77319 -2182.88039 -2200.15414     0.09220     1.09888    -0.88878
  augment  1164.27849  1163.48735  1164.38826    -0.26164     0.13823     0.46520
  Kinetic 15142.13615 15124.38753 15062.32304    -5.72646     2.56183     5.20227
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.43677   -49.70803   -48.85549    -2.26941    -1.36791    -0.11173
  in kB     -47.36502   -48.60814   -47.77447    -2.21919    -1.33764    -0.10926
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.590E+01 -.127E+03   0.178E+02 -.962E+01 0.265E+02   0.112E-02 0.865E-03 0.137E-03
   0.976E+02 0.577E+01 0.983E+02   -.117E+03 0.267E+01 -.125E+03   0.197E+02 -.844E+01 0.267E+02   -.119E-02 -.122E-02 0.683E-03
   0.107E+03 0.739E+01 0.915E+02   -.125E+03 0.290E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.907E-03 -.486E-03 -.508E-03
   -.890E+02 0.384E+01 -.989E+02   0.105E+03 -.151E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.340E-03 0.308E-03 0.385E-03
   -.113E+03 0.343E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   -.587E-03 -.707E-03 -.337E-03
   -.905E+02 -.627E+00 -.995E+02   0.108E+03 -.100E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.255E-03 0.814E-03 0.111E-04
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.959E+00 0.200E+02 0.265E+02   0.167E-03 0.699E-03 0.341E-03
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.305E+01 0.205E+02 0.273E+02   0.130E-02 -.455E-03 0.126E-02
   -.655E+02 0.895E+02 0.846E+02   0.663E+02 -.110E+03 -.110E+03   -.794E+00 0.201E+02 0.250E+02   -.158E-02 0.166E-04 -.781E-03
   0.402E+02 -.743E+02 -.101E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.267E+02   0.700E-03 -.153E-04 0.650E-03
   0.677E+02 -.894E+02 -.102E+03   -.712E+02 0.110E+03 0.130E+03   0.351E+01 -.207E+02 -.274E+02   0.988E-03 0.233E-03 -.284E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.940E+02 0.128E+03   -.312E+00 -.197E+02 -.275E+02   0.892E-03 0.485E-03 0.395E-03
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.969E+01 0.270E+02   0.142E-03 0.116E-02 0.647E-03
   -.366E+02 -.836E+02 0.996E+02   0.532E+02 0.931E+02 -.128E+03   -.167E+02 -.947E+01 0.279E+02   -.210E-04 -.196E-02 0.106E-03
   -.437E+02 -.919E+02 0.105E+03   0.602E+02 0.997E+02 -.132E+03   -.165E+02 -.788E+01 0.267E+02   0.403E-03 0.144E-02 0.382E-04
   0.417E+02 0.701E+02 -.103E+03   -.588E+02 -.777E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   0.918E-04 0.517E-03 0.247E-03
   0.560E+02 0.715E+02 -.971E+02   -.738E+02 -.776E+02 0.126E+03   0.178E+02 0.608E+01 -.291E+02   -.317E-02 -.500E-02 -.227E-02
   0.412E+02 0.755E+02 -.101E+03   -.584E+02 -.838E+02 0.129E+03   0.172E+02 0.830E+01 -.279E+02   0.242E-03 -.614E-03 -.419E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.926E+01 0.274E+02   0.424E-03 0.812E-03 -.266E-04
   -.994E+02 -.144E+01 0.997E+02   0.115E+03 -.808E+01 -.128E+03   -.160E+02 0.952E+01 0.288E+02   0.628E-03 -.426E-03 -.828E-04
   -.909E+02 -.178E+01 0.104E+03   0.107E+03 -.782E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   0.118E-02 0.503E-03 0.657E-03
   0.855E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   0.235E-03 0.641E-03 -.835E-04
   0.912E+02 0.207E+01 -.921E+02   -.106E+03 0.854E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.463E-03 -.477E-03 0.487E-03
   0.841E+02 0.694E+01 -.101E+03   -.100E+03 0.288E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   -.750E-03 0.796E-04 0.663E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.114E+00 -.199E+02 0.272E+02   0.852E-03 0.296E-03 -.344E-03
   0.576E+02 -.834E+02 0.996E+02   -.577E+02 0.103E+03 -.128E+03   0.283E-01 -.196E+02 0.283E+02   -.418E-03 0.200E-03 0.875E-04
   0.499E+02 -.791E+02 0.103E+03   -.497E+02 0.987E+02 -.130E+03   -.267E+00 -.196E+02 0.265E+02   -.620E-03 0.127E-03 0.775E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   0.632E-03 0.418E-03 -.301E-03
   -.527E+02 0.813E+02 -.839E+02   0.499E+02 -.101E+03 0.109E+03   0.279E+01 0.197E+02 -.253E+02   -.618E-03 0.415E-03 0.493E-03
   -.504E+02 0.777E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.825E+00 0.201E+02 -.280E+02   0.634E-03 0.391E-03 0.179E-03
   0.434E+02 0.842E+02 0.998E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.119E+02 0.268E+02   0.212E-03 -.212E-03 0.188E-03
   0.533E+02 0.642E+02 0.110E+03   -.686E+02 -.738E+02 -.136E+03   0.153E+02 0.957E+01 0.260E+02   -.283E-03 0.112E-03 -.223E-02
   0.475E+02 0.821E+02 0.980E+02   -.649E+02 -.927E+02 -.124E+03   0.174E+02 0.106E+02 0.257E+02   0.139E-03 0.228E-02 -.314E-04
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.950E+01 -.268E+02   0.298E-03 0.134E-03 0.248E-03
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   -.391E-03 -.228E-03 0.813E-04
   -.424E+02 -.854E+02 -.981E+02   0.599E+02 0.975E+02 0.125E+03   -.175E+02 -.120E+02 -.272E+02   -.179E-03 -.307E-02 0.158E-02
   -.639E+02 -.239E+02 -.230E+01   0.897E+02 0.431E+02 0.277E+01   -.258E+02 -.192E+02 -.465E+00   0.387E-03 0.304E-03 -.187E-03
   -.732E+02 -.267E+02 -.128E+02   0.992E+02 0.456E+02 0.144E+02   -.260E+02 -.189E+02 -.157E+01   -.100E-02 0.605E-03 0.692E-03
   -.619E+02 -.251E+02 -.131E+01   0.879E+02 0.442E+02 0.201E+01   -.260E+02 -.192E+02 -.700E+00   0.886E-04 0.373E-03 -.119E-02
   0.618E+02 0.239E+02 0.237E+01   -.876E+02 -.429E+02 -.295E+01   0.258E+02 0.190E+02 0.587E+00   -.328E-04 0.531E-04 -.667E-04
   0.743E+02 0.184E+02 0.372E+00   -.977E+02 -.404E+02 -.822E+00   0.235E+02 0.220E+02 0.448E+00   -.194E-02 0.163E-02 -.354E-05
   0.656E+02 0.228E+02 0.449E+01   -.914E+02 -.418E+02 -.471E+01   0.257E+02 0.190E+02 0.221E+00   0.512E-03 0.519E-03 0.110E-02
   0.525E+02 -.419E+02 -.185E+01   -.820E+02 0.546E+02 0.203E+01   0.295E+02 -.127E+02 -.189E+00   0.532E-03 0.648E-03 0.169E-03
   0.537E+02 -.370E+02 -.512E+01   -.832E+02 0.505E+02 0.495E+01   0.295E+02 -.135E+02 0.175E+00   0.391E-03 0.601E-03 0.509E-03
   0.506E+02 -.524E+02 0.128E+00   -.798E+02 0.652E+02 0.528E+00   0.293E+02 -.129E+02 -.655E+00   -.632E-03 -.407E-03 -.528E-04
   -.525E+02 0.452E+02 0.120E+01   0.818E+02 -.579E+02 -.144E+01   -.293E+02 0.127E+02 0.238E+00   0.342E-03 0.341E-03 0.235E-03
   -.580E+02 0.247E+02 0.739E+01   0.886E+02 -.365E+02 -.807E+01   -.306E+02 0.118E+02 0.677E+00   -.586E-03 -.142E-02 -.649E-03
   -.526E+02 0.416E+02 0.356E+01   0.820E+02 -.545E+02 -.358E+01   -.294E+02 0.128E+02 0.212E-01   -.150E-03 0.875E-03 0.303E-04
   0.114E+02 0.667E+02 0.443E+01   -.765E+01 -.986E+02 -.483E+01   -.372E+01 0.319E+02 0.405E+00   0.728E-03 0.957E-03 0.686E-04
   0.125E+02 0.708E+02 0.451E+01   -.835E+01 -.103E+03 -.537E+01   -.419E+01 0.318E+02 0.866E+00   0.839E-03 0.131E-03 0.576E-03
   0.914E+01 0.708E+02 0.127E+02   -.551E+01 -.103E+03 -.135E+02   -.364E+01 0.321E+02 0.758E+00   0.108E-02 -.291E-03 0.333E-03
   -.979E+01 -.688E+02 -.660E+01   0.631E+01 0.101E+03 0.724E+01   0.348E+01 -.320E+02 -.642E+00   0.717E-03 0.837E-03 0.283E-03
   0.157E+02 -.551E+02 -.568E+01   -.232E+02 0.862E+02 0.595E+01   0.757E+01 -.312E+02 -.269E+00   -.190E-03 -.611E-03 -.432E-03
   -.114E+02 -.658E+02 -.424E+01   0.772E+01 0.976E+02 0.509E+01   0.371E+01 -.318E+02 -.850E+00   0.409E-03 0.561E-04 0.530E-05
   -.860E+02 0.132E+02 0.654E+01   0.115E+03 0.155E+01 -.771E+01   -.285E+02 -.148E+02 0.117E+01   0.457E-03 0.734E-03 0.401E-03
   -.845E+02 0.899E+01 0.164E+02   0.113E+03 0.629E+01 -.193E+02   -.283E+02 -.153E+02 0.290E+01   -.293E-03 0.229E-03 -.231E-03
   -.877E+02 0.177E+02 0.734E+01   0.116E+03 -.282E+01 -.821E+01   -.285E+02 -.148E+02 0.872E+00   0.287E-03 0.459E-03 0.611E-03
   0.866E+02 -.132E+02 -.426E+01   -.115E+03 -.151E+01 0.413E+01   0.286E+02 0.147E+02 0.131E+00   0.302E-03 0.759E-03 -.698E-04
   0.676E+02 0.102E+02 -.221E+02   -.939E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.252E+01   -.201E-03 -.532E-03 -.788E-03
   0.854E+02 -.122E+02 0.496E+00   -.114E+03 -.255E+01 -.338E+00   0.285E+02 0.148E+02 -.155E+00   0.665E-03 0.498E-03 -.256E-03
   0.316E+02 -.811E+02 0.503E+01   -.587E+02 0.983E+02 -.607E+01   0.270E+02 -.172E+02 0.103E+01   0.640E-03 0.276E-03 0.201E-03
   0.306E+02 -.803E+02 0.656E+01   -.578E+02 0.976E+02 -.884E+01   0.272E+02 -.173E+02 0.228E+01   -.187E-03 -.208E-03 -.284E-03
   0.326E+02 -.867E+02 0.441E+01   -.599E+02 0.104E+03 -.504E+01   0.273E+02 -.174E+02 0.627E+00   -.549E-03 0.405E-03 0.681E-04
   -.330E+02 0.817E+02 -.256E+01   0.601E+02 -.992E+02 0.218E+01   -.271E+02 0.174E+02 0.385E+00   0.452E-03 -.648E-04 -.598E-04
   -.565E+02 0.514E+02 -.159E+01   0.848E+02 -.648E+02 0.258E+01   -.283E+02 0.134E+02 -.986E+00   -.637E-03 -.567E-04 -.404E-03
   -.324E+02 0.801E+02 0.102E+01   0.594E+02 -.973E+02 -.974E+00   -.271E+02 0.172E+02 -.449E-01   0.249E-03 0.436E-03 0.354E-03
   0.546E+02 0.675E+02 -.352E+01   -.560E+02 -.995E+02 0.373E+01   0.140E+01 0.320E+02 -.215E+00   0.175E-03 0.756E-03 -.227E-03
   0.631E+02 0.685E+02 -.826E+01   -.653E+02 -.101E+03 0.827E+01   0.216E+01 0.321E+02 -.149E-01   -.554E-03 0.271E-03 0.105E-02
   0.519E+02 0.639E+02 -.132E+02   -.531E+02 -.958E+02 0.156E+02   0.123E+01 0.319E+02 -.241E+01   -.243E-03 -.603E-03 -.193E-02
   -.521E+02 -.672E+02 0.890E+01   0.534E+02 0.992E+02 -.109E+02   -.133E+01 -.320E+02 0.204E+01   0.111E-03 0.124E-03 -.121E-03
   -.404E+02 -.664E+02 0.273E+02   0.407E+02 0.984E+02 -.332E+02   -.318E+00 -.320E+02 0.591E+01   -.111E-02 -.440E-03 0.123E-02
   -.547E+02 -.686E+02 0.117E+02   0.561E+02 0.101E+03 -.132E+02   -.143E+01 -.321E+02 0.150E+01   -.101E-04 0.493E-03 0.160E-02
   -.123E-01 0.126E+00 0.308E+02   0.177E+00 0.392E+00 -.638E+02   -.167E+00 -.520E+00 0.329E+02   0.278E-03 0.405E-03 0.181E-03
   -.221E+01 -.505E+00 0.197E+02   0.362E+01 0.399E+01 -.528E+02   -.141E+01 -.348E+01 0.330E+02   -.112E-02 -.164E-02 0.682E-04
   0.235E+01 0.253E+01 0.514E+02   -.212E+01 -.169E+01 -.843E+02   -.231E+00 -.835E+00 0.329E+02   -.418E-03 -.514E-03 0.415E-02
   -.420E+00 0.262E+00 0.277E+02   0.758E+00 0.426E+00 -.606E+02   -.338E+00 -.687E+00 0.329E+02   0.805E-04 -.116E-03 0.113E-02
   0.392E+02 0.894E+02 0.222E+01   -.496E+02 -.118E+03 -.246E+02   0.104E+02 0.285E+02 0.224E+02   -.276E-03 -.185E-02 -.557E-02
   0.477E+00 -.121E+00 0.354E+02   -.330E+00 0.815E+00 -.683E+02   -.148E+00 -.696E+00 0.329E+02   0.209E-03 0.370E-03 -.290E-03
   0.107E+03 0.470E+02 0.412E+01   -.105E+03 -.478E+02 -.401E+01   -.192E+01 0.806E+00 -.107E+00   0.274E-04 0.171E-03 -.109E-03
   0.101E+03 0.346E+02 -.281E+02   -.988E+02 -.356E+02 0.267E+02   -.186E+01 0.101E+01 0.140E+01   -.524E-03 -.557E-03 0.651E-03
   0.115E+03 0.552E+02 0.198E+02   -.113E+03 -.559E+02 -.189E+02   -.185E+01 0.700E+00 -.884E+00   0.169E-03 0.322E-03 0.127E-03
   -.108E+03 -.481E+02 -.488E+01   0.106E+03 0.489E+02 0.443E+01   0.199E+01 -.752E+00 0.441E+00   -.106E-03 -.125E-03 0.191E-03
   -.123E+03 -.807E+02 -.917E+01   0.120E+03 0.795E+02 0.906E+01   0.317E+01 0.120E+01 0.113E+00   -.170E-03 -.198E-04 -.118E-02
   -.107E+03 -.452E+02 0.176E+02   0.105E+03 0.460E+02 -.170E+02   0.198E+01 -.805E+00 -.555E+00   -.209E-04 0.245E-03 0.507E-03
   -.961E+02 0.690E+02 0.464E+01   0.958E+02 -.669E+02 -.461E+01   0.335E+00 -.207E+01 -.291E-01   -.818E-04 0.194E-03 -.468E-04
   -.970E+02 0.674E+02 -.147E+02   0.968E+02 -.655E+02 0.138E+02   0.276E+00 -.187E+01 0.875E+00   -.237E-03 -.337E-03 0.978E-03
   -.977E+02 0.773E+02 0.265E+02   0.975E+02 -.752E+02 -.258E+02   0.142E+00 -.204E+01 -.715E+00   -.760E-03 -.116E-03 -.647E-04
   0.921E+02 -.699E+02 -.253E+01   -.918E+02 0.678E+02 0.231E+01   -.302E+00 0.211E+01 0.213E+00   -.355E-05 0.244E-04 0.113E-03
   0.108E+03 -.376E+02 -.336E+01   -.106E+03 0.357E+02 0.361E+01   -.220E+01 0.182E+01 -.246E+00   0.498E-03 -.482E-03 -.118E-02
   0.955E+02 -.695E+02 0.138E+02   -.952E+02 0.674E+02 -.132E+02   -.294E+00 0.213E+01 -.585E+00   -.169E-03 0.879E-04 0.438E-03
   -.117E+02 -.118E+03 0.609E+01   0.101E+02 0.116E+03 -.595E+01   0.162E+01 0.135E+01 -.140E+00   0.450E-04 0.159E-03 -.480E-04
   -.970E+01 -.118E+03 -.148E+02   0.825E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.576E+00   -.322E-04 -.354E-03 0.628E-03
   -.658E+01 -.119E+03 0.351E+02   0.499E+01 0.117E+03 -.341E+02   0.160E+01 0.122E+01 -.105E+01   0.839E-05 -.612E-03 0.355E-05
   0.129E+02 0.113E+03 -.473E+01   -.113E+02 -.111E+03 0.435E+01   -.164E+01 -.129E+01 0.387E+00   -.673E-04 0.418E-04 0.283E-03
   -.579E+02 0.105E+03 -.759E+01   0.566E+02 -.103E+03 0.741E+01   0.129E+01 -.253E+01 0.183E+00   0.226E-03 -.325E-03 -.116E-02
   0.116E+02 0.117E+03 0.120E+02   -.997E+01 -.116E+03 -.116E+02   -.165E+01 -.128E+01 -.446E+00   0.925E-04 0.105E-04 0.364E-03
   0.675E+01 0.547E+01 -.712E+02   -.656E+01 -.537E+01 0.707E+02   -.196E+00 -.107E+00 0.545E+00   0.708E-04 0.135E-03 0.823E-03
   -.455E+01 -.185E+02 -.293E+02   0.431E+01 0.180E+02 0.302E+02   0.251E+00 0.517E+00 -.993E+00   -.402E-03 0.513E-03 -.115E-02
   0.278E+01 -.151E+01 -.449E+02   -.273E+01 0.146E+01 0.453E+02   -.454E-01 0.479E-01 -.441E+00   0.137E-03 0.246E-04 0.221E-03
   -.389E+00 0.740E+01 0.363E+02   0.498E+00 -.725E+01 -.371E+02   -.108E+00 -.148E+00 0.838E+00   -.123E-03 0.427E-03 0.633E-03
   0.458E+00 -.311E+01 0.637E+02   -.837E+00 0.331E+01 -.629E+02   0.378E+00 -.201E+00 -.838E+00   0.233E-03 -.109E-03 -.872E-03
   -.229E+01 -.396E+00 0.586E+02   0.225E+01 0.408E+00 -.584E+02   0.414E-01 -.114E-01 -.158E+00   0.194E-03 -.259E-03 0.384E-03
   0.344E+01 -.116E+01 -.599E+02   -.337E+01 0.112E+01 0.597E+02   -.809E-01 0.374E-01 0.160E+00   0.163E-03 -.335E-04 -.226E-03
   0.121E+02 -.147E+02 -.620E+02   -.122E+02 0.145E+02 0.613E+02   0.187E+00 0.172E+00 0.722E+00   -.118E-03 0.169E-03 -.499E-04
   0.434E+01 -.420E+01 -.381E+02   -.431E+01 0.416E+01 0.390E+02   -.268E-01 0.297E-01 -.824E+00   -.270E-03 0.500E-03 0.113E-03
   -.302E+01 0.362E+01 0.444E+02   0.300E+01 -.357E+01 -.448E+02   0.231E-01 -.490E-01 0.434E+00   0.291E-04 -.815E-04 -.270E-03
   -.113E+01 0.218E+02 0.323E+02   0.143E+01 -.217E+02 -.332E+02   -.295E+00 -.703E-01 0.897E+00   0.907E-04 0.180E-03 0.796E-04
   -.561E+01 -.222E+01 0.690E+02   0.545E+01 0.220E+01 -.685E+02   0.160E+00 0.171E-01 -.540E+00   0.446E-03 -.383E-03 0.393E-03
   0.100E+02 0.415E+02 0.217E+01   -.110E+02 -.407E+02 -.200E+01   0.101E+01 -.744E+00 -.170E+00   0.348E-03 0.375E-03 0.159E-05
   0.130E+02 0.396E+02 0.442E+01   -.140E+02 -.389E+02 -.456E+01   0.951E+00 -.664E+00 0.132E+00   0.463E-04 -.353E-03 0.396E-03
   0.836E+01 0.455E+02 0.362E+01   -.931E+01 -.447E+02 -.309E+01   0.948E+00 -.764E+00 -.533E+00   0.228E-03 -.399E-04 0.873E-04
   -.784E+01 -.425E+02 -.106E+01   0.882E+01 0.417E+02 0.876E+00   -.983E+00 0.826E+00 0.183E+00   0.271E-03 0.254E-03 0.122E-03
   -.170E+02 -.294E+02 -.705E+01   0.188E+02 0.284E+02 0.686E+01   -.182E+01 0.995E+00 0.196E+00   -.754E-04 -.273E-03 -.463E-03
   -.103E+02 -.405E+02 0.241E+01   0.113E+02 0.397E+02 -.201E+01   -.104E+01 0.787E+00 -.401E+00   0.288E-03 0.260E-03 0.184E-03
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.154E+01   0.151E+00 0.124E+01 -.876E-01   0.232E-03 0.215E-03 -.909E-04
   -.436E+02 -.175E+02 0.188E+01   0.433E+02 0.161E+02 -.238E+01   0.325E+00 0.133E+01 0.500E+00   -.622E-04 0.172E-03 0.383E-03
   -.439E+02 -.123E+02 0.757E+00   0.436E+02 0.113E+02 -.170E+00   0.266E+00 0.103E+01 -.589E+00   -.189E-03 0.169E-03 -.240E-03
   0.398E+02 0.132E+02 -.561E+00   -.396E+02 -.119E+02 0.589E+00   -.202E+00 -.128E+01 -.295E-01   0.301E-03 0.806E-04 0.832E-04
   0.452E+02 -.446E+01 -.170E+01   -.453E+02 0.653E+01 0.182E+01   0.958E-01 -.206E+01 -.120E+00   -.133E-03 0.289E-03 -.301E-03
   0.412E+02 0.130E+02 0.256E+01   -.410E+02 -.116E+02 -.216E+01   -.194E+00 -.135E+01 -.408E+00   0.118E-03 0.178E-03 0.471E-03
   0.312E+02 -.287E+02 0.126E-01   -.300E+02 0.292E+02 0.165E+00   -.113E+01 -.525E+00 -.172E+00   0.123E-03 0.311E-03 0.574E-04
   0.321E+02 -.293E+02 -.588E+01   -.312E+02 0.297E+02 0.556E+01   -.828E+00 -.398E+00 0.321E+00   -.851E-04 -.609E-04 0.418E-03
   0.288E+02 -.356E+02 0.226E+01   -.276E+02 0.362E+02 -.155E+01   -.115E+01 -.534E+00 -.717E+00   -.104E-05 -.356E-03 0.101E-04
   -.303E+02 0.280E+02 0.127E+01   0.291E+02 -.286E+02 -.145E+01   0.120E+01 0.536E+00 0.179E+00   0.441E-04 0.147E-03 0.907E-04
   -.157E+02 0.167E+02 0.125E+02   0.156E+02 -.168E+02 -.103E+02   0.947E-01 0.734E-01 -.220E+01   -.573E-03 -.665E-03 -.969E-03
   -.319E+02 0.278E+02 0.354E+01   0.307E+02 -.282E+02 -.315E+01   0.119E+01 0.446E+00 -.394E+00   0.419E-04 0.430E-03 0.232E-03
   0.603E+00 0.131E+01 -.748E+02   -.685E+00 -.145E+01 0.827E+02   0.820E-01 0.141E+00 -.787E+01   -.781E-05 -.847E-05 0.857E-04
   0.160E+01 -.823E+00 -.773E+02   -.133E+01 0.202E+01 0.854E+02   -.268E+00 -.120E+01 -.802E+01   -.104E-04 -.584E-04 -.173E-03
   0.197E+00 0.102E+01 -.749E+02   -.224E+00 -.117E+01 0.828E+02   0.258E-01 0.146E+00 -.785E+01   -.557E-06 0.128E-04 -.138E-05
   0.283E+00 0.916E+00 -.751E+02   -.322E+00 -.103E+01 0.830E+02   0.376E-01 0.110E+00 -.786E+01   0.471E-05 0.126E-04 -.353E-04
   -.782E+01 -.117E+02 0.231E+02   0.938E+01 0.157E+02 -.256E+02   -.157E+01 -.403E+01 0.256E+01   -.599E-05 -.182E-04 -.326E-03
   0.630E+00 0.194E+01 -.738E+02   -.683E+00 -.219E+01 0.817E+02   0.554E-01 0.250E+00 -.783E+01   -.183E-04 -.166E-04 0.195E-03
   0.284E+01 0.749E+01 -.754E+02   -.318E+01 -.831E+01 0.833E+02   0.350E+00 0.822E+00 -.787E+01   -.642E-04 -.652E-04 0.710E-04
 -----------------------------------------------------------------------------------------------
   -.702E+01 -.148E+02 -.142E+03   -.404E-12 0.167E-12 -.725E-12   0.702E+01 0.148E+02 0.142E+03   0.289E-02 0.387E-02 0.575E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82821      0.69331      0.43165        -0.004977     -0.002426     -0.002778
      2.75220      0.64927      7.37340         0.004419     -0.000164      0.004278
      2.82907      0.68469     14.24558         0.001108      0.003012     -0.000207
      1.89375      7.52673      6.37991         0.000413     -0.001608      0.001705
      2.09969      7.58091     13.25274        -0.005057      0.000961     -0.004736
      1.90589      7.54401     20.20658         0.002109     -0.003110      0.002438
      7.56570      2.11740      0.44695         0.000139     -0.004097     -0.003758
      7.64576      2.09376      7.38292        -0.002587      0.003548      0.000182
      7.50413      2.13297     14.28475         0.003197      0.000785      0.001627
     -2.70393      6.12317      6.36473        -0.000622      0.000752      0.000334
     -2.90535      6.21501     13.21739         0.000341     -0.004337     -0.006863
     -2.73553      6.13325     20.18979        -0.002605     -0.000613      0.001088
      3.94326      5.43926      0.41248         0.000387     -0.002954     -0.005305
      3.93490      5.38542      7.32659        -0.000441      0.003948      0.002660
      3.91452      5.31489     14.17749        -0.001713     -0.004257     -0.000771
      0.83039      2.92683      6.40969        -0.001563     -0.001320      0.002348
      0.83547      2.92238     13.41114         0.012801      0.013060     -0.004629
      0.83462      2.91220     20.23422        -0.001312      0.001338      0.004409
      1.91835      7.60006      3.88216        -0.000990     -0.002538     -0.000628
      1.93956      7.55319     10.76954         0.000431      0.002146     -0.000692
      1.90242      7.58043     17.70396        -0.003296     -0.001211     -0.000601
      2.92927      0.72526      2.93306         0.000406     -0.003126     -0.002291
      3.00433      0.71812      9.87139        -0.001160      0.001069      0.001038
      2.91458      0.67593     16.74760         0.003151     -0.000045     -0.002664
     -2.72895      6.15146      3.86355        -0.001071     -0.000940      0.000171
     -2.74850      6.16484     10.73952         0.000684      0.000798     -0.001160
     -2.73308      6.14687     17.68755         0.001528     -0.000591     -0.001731
      7.45159      2.15882      2.94523        -0.001222      0.000429     -0.003211
      7.36953      2.16185      9.86557         0.001544      0.000066     -0.001401
      7.44063      2.14602     16.78306        -0.001076     -0.001241      0.000073
      0.82559      2.73569      3.91257        -0.001766      0.001024     -0.001300
      0.76453      2.43442     10.97889        -0.001908     -0.003984      0.003998
      0.81362      2.77402     17.73940        -0.000111     -0.007629      0.002718
      3.96120      5.43745      2.91462        -0.001895     -0.001085     -0.002648
      3.96718      5.38362      9.83392         0.001777      0.003781      0.002265
      3.95742      5.51159     16.68655         0.001671      0.008435     -0.004117
     -0.84361      4.03155      1.70308         0.000823      0.000435      0.000127
     -0.82089      4.00009      8.68953         0.005044      0.003044     -0.000114
     -0.87081      4.02699     15.53932        -0.004100     -0.003872      0.002488
      5.62564      4.25192      5.10246         0.005644      0.004165      0.000393
      5.69726      4.16648     11.98591         0.004668     -0.002431     -0.001515
      5.61276      4.25031     18.92388        -0.005029     -0.003979     -0.002913
      1.71287      5.52964      1.67716        -0.005337     -0.000744     -0.000975
      1.71378      5.53510      8.59743        -0.004932      0.003092      0.000313
      1.70893      5.50929     15.47638         0.006900     -0.000709      0.000499
      3.06350      2.74310      5.14265        -0.006011      0.001305     -0.000043
      3.05079      2.66333     12.08309         0.003357      0.003045     -0.001595
      3.06369      2.73945     18.95484         0.004207     -0.003706      0.001329
     -0.85957      6.99688      1.65426        -0.000254     -0.005673     -0.000991
     -0.83285      6.99555      8.55782         0.000179     -0.004708      0.000024
     -0.87738      6.96030     15.44114        -0.002512      0.007316     -0.002699
      5.66025      1.28869      5.16829        -0.000761     -0.009258     -0.001211
      5.66005      1.24403     12.06629         0.000094      0.002888      0.000119
      5.64061      1.27403     18.98070        -0.000842      0.003962      0.001887
      5.03133      1.03489      1.61111        -0.000880     -0.001900     -0.002587
      5.01736      1.04719      8.44400         0.000084     -0.001617      0.002181
      5.02637      0.99716     15.42917        -0.001154     -0.000985     -0.002161
     -0.25154      7.25615      5.12202        -0.001915     -0.004017      0.000118
     -0.12943      7.17622     12.13722         0.002109      0.004134     -0.002403
     -0.24993      7.23684     18.95465        -0.002467     -0.000920      0.002857
      6.15076      3.84144      1.62675        -0.001751     -0.001159     -0.001368
      6.16721      3.84066      8.48134        -0.002668      0.004552      0.001223
      6.12487      3.84827     15.48539         0.002809     -0.002380     -0.000194
     -1.36536      4.42827      5.09922         0.000371      0.000660      0.000264
     -1.36116      4.55409     12.07220         0.003117      0.001487     -0.001725
     -1.37705      4.43516     18.93406         0.000600     -0.003571      0.000091
      3.15803      3.40897      1.67405        -0.001493     -0.004076      0.000342
      3.10476      3.37979      8.60778         0.001769      0.002149      0.000302
      3.15948      3.38979     15.57726         0.002899      0.004225      0.006659
      1.61649      4.86022      5.04101        -0.000724      0.001919      0.001454
      1.58065      4.72539     11.83661         0.002039      0.000865     -0.006665
      1.62889      4.86613     18.88324         0.000064     -0.001534     -0.004669
      0.00478      0.00508      1.90393        -0.001495     -0.001881     -0.003769
      4.75352      8.23975      8.79739         0.002703      0.005377     -0.012447
      4.77534      8.28391     15.71159         0.002172      0.001844     -0.018866
     -0.00306     -0.01005      5.36758        -0.000533      0.000459     -0.008402
      9.64121      0.25316     12.08733        -0.000180      0.005430      0.004289
      0.00034      0.00364     19.16981        -0.001369     -0.002192      0.001706
      1.19889      2.07328      1.67198        -0.000760     -0.001873      0.000631
      1.14861      2.03647      8.53237         0.002667      0.001759      0.000786
      1.21232      2.06073     15.58265         0.001109      0.002517      0.000752
      3.57367      6.19420      5.08619         0.000813     -0.000886     -0.001057
      3.54511      6.07008     12.00055         0.001079      0.004439     -0.000107
      3.58408      6.19855     18.94383        -0.001328     -0.001297     -0.000874
      7.16376      0.00319      1.66134        -0.001400     -0.001354      0.000119
      7.14004     -0.00816      8.51961         0.002112      0.001271     -0.001047
      7.16907     -0.00526     15.53113         0.000610     -0.001587     -0.000066
      2.38387      0.00143      5.09153        -0.000015      0.000409     -0.000144
      2.64436     -0.02339     12.03409        -0.002119      0.000647      0.000360
      2.39372     -0.00393     18.96314        -0.001555     -0.001576     -0.000394
     -3.57950      6.20354      1.64905        -0.001344     -0.001737     -0.000556
     -3.58503      6.18972      8.49718        -0.000777      0.002074     -0.000307
      5.97102      6.21119     15.50251         0.002977      0.000159     -0.001455
     -1.19855      2.06173      5.10372        -0.001221     -0.000166     -0.000693
      7.93809      2.29674     12.06163        -0.003183      0.001975     -0.000556
     -1.19609      2.07425     18.98008         0.000077     -0.001684      0.000242
      0.02189      5.48385      6.82274         0.000391     -0.000297     -0.000474
      0.05149      5.40112     13.81964         0.002811      0.000375      0.000196
      0.01559      5.49101     20.69155        -0.000440     -0.003642     -0.001052
      4.74889      2.81851      6.79068         0.000963     -0.001468     -0.001188
      4.72677      2.78271     13.80692        -0.000897      0.002951      0.000924
      4.76287      2.78456     20.66886        -0.001004     -0.000063      0.000387
      4.79343      2.73306      3.38398        -0.000943     -0.002178      0.000547
      4.75664      2.70537     10.24879         0.001273      0.000950     -0.000725
      4.79816      2.70232     17.26588         0.001459     -0.004410      0.000139
     -0.01567      5.55364      3.36479        -0.000112     -0.001844     -0.000528
     -0.01228      5.60368     10.25843         0.000293      0.002246     -0.000224
     -0.02009      5.54143     17.23400        -0.001689      0.002893     -0.000470
      3.67787      0.25542      1.65627        -0.002545      0.001222      0.005528
      3.67843      0.24932      8.54776        -0.002865      0.009003     -0.006950
      3.67083      0.22173     15.47362         0.002538     -0.005483     -0.000618
      1.10688      8.02684      5.13485        -0.002126      0.010174     -0.002633
      1.20152      7.99478     12.06008        -0.000372     -0.004538      0.006484
      1.10439      8.01558     18.96771        -0.000743     -0.007008     -0.002492
      7.50207      3.05920      1.68039        -0.003223     -0.003818      0.008044
      7.50659      3.05004      8.59099         0.000131     -0.008548     -0.003470
      7.47201      3.06190     15.53562         0.004567      0.005622     -0.001021
     -2.71368      5.21681      5.10323        -0.009234     -0.006779     -0.001602
     -2.75697      5.26826     12.00395         0.000159      0.005524      0.006630
     -2.72845      5.21945     18.93827         0.001720      0.002304     -0.003241
      3.15834      4.97159      1.67113         0.002841     -0.003094      0.005317
      3.14321      4.94247      8.58732         0.007627     -0.000243     -0.004899
      3.15500      4.94971     15.49202        -0.005436      0.003382     -0.000900
      1.61659      3.30008      5.11956         0.009386     -0.003948     -0.000420
      1.59493      3.18998     12.09059        -0.001572      0.005503      0.016702
      1.62129      3.30614     18.95731        -0.004318     -0.000229     -0.003542
     -4.78947      8.24391      6.34515         0.000267      0.001351      0.005680
      0.13068      0.42153     13.05260        -0.002930      0.000642      0.016885
     -0.00314     -0.01526     20.14867        -0.001825     -0.003769      0.001287
     -0.00004     -0.00916      2.88214        -0.001449     -0.002775      0.003154
      0.41602      1.13541     11.59853        -0.001821     -0.000047      0.014299
      4.76818      8.25286     16.69087         0.001596     -0.000707      0.003172
      4.71032      8.13748      9.76643         0.003800      0.008741      0.014239
 -----------------------------------------------------------------------------------
    total drift:                                0.004702     -0.008969     -0.000973


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75297693 eV

  energy  without entropy=     -941.75297693  energy(sigma->0) =     -941.75297693
 
 d Force =-0.7774837E-03[-0.917E-03,-0.638E-03]  d Energy =-0.7826504E-03 0.517E-05
 d Force = 0.7811863E-01[ 0.804E-01, 0.758E-01]  d Ewald  = 0.7811972E-01-0.108E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.43677     -2.26941     -0.11173
     -2.26941    -49.70803     -1.36791
     -0.11173     -1.36791    -48.85549
  FORCES: max atom, RMS     0.019080    0.006368
  FORCE total and by dimension    0.073441    0.018866
  Stress total and by dimension   84.958438   49.708030
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.260E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2556
 eigenvalue spectrum of G is  1.2556


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61488.43 KBytes
  max/ min on nodes  :       5769.68       4783.41

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.64: real time   11.69


----------------------------------------- Iteration  119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.8211360E-03  (-0.6661638E-01)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8738565 magnetization 

 Broyden mixing:
  rms(total) = 0.16377E-01    rms(broyden)= 0.16268E-01
  rms(prec ) = 0.16693E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.96965359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10763381
  PAW double counting   =    101792.48690723  -101788.70521024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69637281
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75215633 eV

  energy without entropy =     -941.75215633  energy(sigma->0) =     -941.75215633


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1530511E-02  (-0.1712911E-02)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8738210 magnetization 

 Broyden mixing:
  rms(total) = 0.75276E-02    rms(broyden)= 0.75005E-02
  rms(prec ) = 0.78579E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9409
  0.9409

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.95263030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10630191
  PAW double counting   =    101793.45786767  -101789.67682585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71293953
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75368684 eV

  energy without entropy =     -941.75368684  energy(sigma->0) =     -941.75368684


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5009
 total energy-change (2. order) : 0.1036757E-03  (-0.4886040E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737539 magnetization 

 Broyden mixing:
  rms(total) = 0.47971E-02    rms(broyden)= 0.47940E-02
  rms(prec ) = 0.50283E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6523
  1.0386  2.2661

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.95879825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10663442
  PAW double counting   =    101793.18464208  -101789.40348995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70711072
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75358317 eV

  energy without entropy =     -941.75358317  energy(sigma->0) =     -941.75358317


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.17: real time    1.17

 eigenvalue-minimisations  :  4267
 total energy-change (2. order) : 0.2206200E-04  (-0.3397925E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736877 magnetization 

 Broyden mixing:
  rms(total) = 0.17229E-02    rms(broyden)= 0.17209E-02
  rms(prec ) = 0.18263E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3228
  2.2271  0.8707  0.8707

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.96801838
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10705521
  PAW double counting   =    101792.60664116  -101788.82464943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69912893
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75356110 eV

  energy without entropy =     -941.75356110  energy(sigma->0) =     -941.75356110


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.01: real time    1.01
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.42: real time    1.43

 eigenvalue-minimisations  :  5519
 total energy-change (2. order) : 0.9022304E-05  (-0.1841258E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736694 magnetization 

 Broyden mixing:
  rms(total) = 0.91199E-03    rms(broyden)= 0.91186E-03
  rms(prec ) = 0.96291E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4090
  2.2992  1.2102  1.2102  0.9162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.96755877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10699572
  PAW double counting   =    101792.59837928  -101788.81620528
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69970229
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75355208 eV

  energy without entropy =     -941.75355208  energy(sigma->0) =     -941.75355208


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4786
 total energy-change (2. order) : 0.1202134E-06  (-0.2145611E-05)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736634 magnetization 

 Broyden mixing:
  rms(total) = 0.38739E-03    rms(broyden)= 0.38662E-03
  rms(prec ) = 0.41195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3945
  2.4542  1.0395  1.0395  1.2196  1.2196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.96847446
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10700743
  PAW double counting   =    101792.55530122  -101788.77261646
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69930894
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75355196 eV

  energy without entropy =     -941.75355196  energy(sigma->0) =     -941.75355196


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  119(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.66: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3474
 total energy-change (2. order) : 0.1872977E-06  (-0.4248696E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8736634 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.04386122
  -Hartree energ DENC   =    -17329.96973082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10708111
  PAW double counting   =    101792.54634703  -101788.76351704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69827131
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75355178 eV

  energy without entropy =     -941.75355178  energy(sigma->0) =     -941.75355178


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2356       2 -71.5240       3 -71.6044       4 -71.3366       5 -71.8470
       6 -71.2629       7 -71.2313       8 -71.4965       9 -71.6622      10 -71.3206
      11 -71.7927      12 -71.2460      13 -71.2340      14 -71.5250      15 -71.6297
      16 -71.3453      17 -71.8296      18 -71.2714      19 -71.2862      20 -71.8230
      21 -71.3475      22 -71.2074      23 -71.6014      24 -71.4720      25 -71.3039
      26 -71.8183      27 -71.3349      28 -71.2171      29 -71.6575      30 -71.5067
      31 -71.2884      32 -72.3001      33 -71.3603      34 -71.2025      35 -71.6033
      36 -71.4611      37 -71.4483      38 -71.7993      39 -71.7728      40 -71.5468
      41 -72.1132      42 -71.5344      43 -71.4408      44 -71.7505      45 -71.7891
      46 -71.5567      47 -72.0708      48 -71.5404      49 -71.4513      50 -71.7819
      51 -71.7551      52 -71.5334      53 -72.1421      54 -71.5427      55 -71.4281
      56 -71.7452      57 -71.7359      58 -71.5080      59 -72.1722      60 -71.5135
      61 -71.4268      62 -71.7441      63 -71.7434      64 -71.5118      65 -72.1358
      66 -71.5019      67 -71.4251      68 -71.7641      69 -71.7487      70 -71.5225
      71 -72.1536      72 -71.5157      73 -70.9001      74 -71.2887      75 -71.2016
      76 -70.9969      77 -73.8279      78 -70.9706      79 -44.2964      80 -44.7698
      81 -44.5178      82 -44.4130      83 -45.2995      84 -44.4161      85 -44.3096
      86 -44.5961      87 -44.6105      88 -44.4045      89 -45.0079      90 -44.3762
      91 -44.3068      92 -44.5943      93 -44.6232      94 -44.3904      95 -45.1447
      96 -44.3702      97 -44.8453      98 -45.0310      99 -44.6464     100 -44.6999
     101 -45.0312     102 -44.5734     103 -44.6617     104 -45.1033     105 -44.7784
     106 -44.5642     107 -44.9692     108 -44.7411     109 -86.2654     110 -86.5944
     111 -86.5777     112 -86.3531     113 -86.9214     114 -86.3504     115 -86.2669
     116 -86.6085     117 -86.5978     118 -86.3544     119 -86.8879     120 -86.3418
     121 -86.2616     122 -86.5973     123 -86.5931     124 -86.3644     125 -87.0206
     126 -86.3561     127 -35.7341     128 -37.7301     129 -35.6791     130 -35.6267
     131 -36.4031     132 -35.9007     133 -36.1011
 
 
 
 E-fermi :   2.3141     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2917      2.00000
      3     -36.2129      2.00000
      4     -36.1544      2.00000
      5     -36.1499      2.00000
      6     -36.1474      2.00000
      7     -36.0962      2.00000
      8     -35.9528      2.00000
      9     -35.8943      2.00000
     10     -35.8879      2.00000
     11     -35.8591      2.00000
     12     -35.8259      2.00000
     13     -35.7714      2.00000
     14     -35.7583      2.00000
     15     -35.7469      2.00000
     16     -35.7360      2.00000
     17     -35.7238      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6837      2.00000
     21     -35.6525      2.00000
     22     -35.5388      2.00000
     23     -35.5372      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.7873      2.00000
     32     -18.6427      2.00000
     33     -18.6132      2.00000
     34     -18.4031      2.00000
     35     -18.3525      2.00000
     36     -18.3156      2.00000
     37     -18.3040      2.00000
     38     -18.2824      2.00000
     39     -18.2387      2.00000
     40     -18.2250      2.00000
     41     -18.0912      2.00000
     42     -18.0787      2.00000
     43     -18.0396      2.00000
     44     -18.0359      2.00000
     45     -18.0212      2.00000
     46     -18.0127      2.00000
     47     -17.9640      2.00000
     48     -17.8837      2.00000
     49     -17.8825      2.00000
     50     -17.7011      2.00000
     51     -17.6135      2.00000
     52     -17.5693      2.00000
     53     -17.5327      2.00000
     54     -17.4998      2.00000
     55     -17.4597      2.00000
     56     -17.4362      2.00000
     57     -17.4185      2.00000
     58     -17.3644      2.00000
     59     -17.3537      2.00000
     60     -17.3454      2.00000
     61     -17.2990      2.00000
     62     -17.2886      2.00000
     63     -17.2797      2.00000
     64     -17.2634      2.00000
     65     -17.2297      2.00000
     66     -17.1948      2.00000
     67     -17.1888      2.00000
     68     -17.1820      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1536      2.00000
     72     -17.1324      2.00000
     73     -17.1076      2.00000
     74     -17.0967      2.00000
     75     -17.0756      2.00000
     76     -17.0594      2.00000
     77     -17.0564      2.00000
     78     -17.0500      2.00000
     79     -17.0492      2.00000
     80     -17.0350      2.00000
     81     -17.0079      2.00000
     82     -17.0039      2.00000
     83     -16.9991      2.00000
     84     -16.9914      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9520      2.00000
     88     -16.9501      2.00000
     89     -16.9435      2.00000
     90     -16.9354      2.00000
     91     -16.9097      2.00000
     92     -16.9020      2.00000
     93     -16.8895      2.00000
     94     -16.8855      2.00000
     95     -16.8812      2.00000
     96     -16.8780      2.00000
     97     -16.8639      2.00000
     98     -16.8477      2.00000
     99     -16.8345      2.00000
    100     -16.8269      2.00000
    101     -16.8231      2.00000
    102     -16.8205      2.00000
    103     -16.8173      2.00000
    104     -16.7883      2.00000
    105     -16.7764      2.00000
    106     -16.7696      2.00000
    107     -16.7627      2.00000
    108     -16.7579      2.00000
    109     -16.7556      2.00000
    110     -16.7308      2.00000
    111     -16.7218      2.00000
    112     -16.7080      2.00000
    113     -16.6921      2.00000
    114     -16.6896      2.00000
    115     -16.6877      2.00000
    116     -16.6777      2.00000
    117     -16.6718      2.00000
    118     -16.6655      2.00000
    119     -16.6625      2.00000
    120     -16.6533      2.00000
    121     -16.6360      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5959      2.00000
    125     -16.5729      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5524      2.00000
    129     -16.5491      2.00000
    130     -16.5397      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4576      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3968      2.00000
    138     -16.3418      2.00000
    139     -16.3407      2.00000
    140     -15.8861      2.00000
    141     -15.7429      2.00000
    142     -15.7381      2.00000
    143     -15.7135      2.00000
    144     -15.5898      2.00000
    145     -15.5702      2.00000
    146     -15.5327      2.00000
    147     -15.4663      2.00000
    148     -15.4345      2.00000
    149     -15.4070      2.00000
    150     -15.3860      2.00000
    151     -15.3775      2.00000
    152     -15.3677      2.00000
    153     -15.3652      2.00000
    154     -15.3504      2.00000
    155     -15.3059      2.00000
    156     -15.2733      2.00000
    157     -15.2688      2.00000
    158     -15.2265      2.00000
    159     -15.2173      2.00000
    160     -15.2105      2.00000
    161     -15.2024      2.00000
    162     -15.1916      2.00000
    163     -15.1804      2.00000
    164     -15.1759      2.00000
    165     -15.1575      2.00000
    166     -15.1524      2.00000
    167     -15.1452      2.00000
    168     -15.1311      2.00000
    169     -15.1267      2.00000
    170     -15.0930      2.00000
    171     -15.0838      2.00000
    172     -15.0694      2.00000
    173     -15.0580      2.00000
    174     -15.0559      2.00000
    175     -15.0251      2.00000
    176     -14.9786      2.00000
    177     -14.9718      2.00000
    178     -14.9680      2.00000
    179     -14.9576      2.00000
    180     -14.9521      2.00000
    181     -14.9480      2.00000
    182     -14.9346      2.00000
    183     -14.9310      2.00000
    184     -14.9256      2.00000
    185     -14.8912      2.00000
    186     -14.8538      2.00000
    187     -14.8484      2.00000
    188     -14.8385      2.00000
    189     -14.8354      2.00000
    190     -14.8338      2.00000
    191     -14.8121      2.00000
    192     -14.7570      2.00000
    193     -14.7542      2.00000
    194     -14.7483      2.00000
    195     -14.7424      2.00000
    196     -14.5692      2.00000
    197     -14.5388      2.00000
    198     -14.4487      2.00000
    199      -6.5132      2.00000
    200      -5.5325      2.00000
    201      -5.2646      2.00000
    202      -5.2260      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9541      2.00000
    207      -4.9394      2.00000
    208      -4.9249      2.00000
    209      -4.9142      2.00000
    210      -4.8146      2.00000
    211      -4.7349      2.00000
    212      -4.7285      2.00000
    213      -4.6804      2.00000
    214      -4.6714      2.00000
    215      -4.6425      2.00000
    216      -4.5868      2.00000
    217      -4.5864      2.00000
    218      -3.5777      2.00000
    219      -3.3853      2.00000
    220      -3.3306      2.00000
    221      -3.2348      2.00000
    222      -3.1857      2.00000
    223      -3.0918      2.00000
    224      -3.0855      2.00000
    225      -3.0661      2.00000
    226      -3.0439      2.00000
    227      -3.0238      2.00000
    228      -3.0165      2.00000
    229      -2.9824      2.00000
    230      -2.9317      2.00000
    231      -2.9189      2.00000
    232      -2.8918      2.00000
    233      -2.8753      2.00000
    234      -2.8417      2.00000
    235      -2.8309      2.00000
    236      -2.8288      2.00000
    237      -2.8142      2.00000
    238      -2.8116      2.00000
    239      -2.7896      2.00000
    240      -2.7642      2.00000
    241      -2.7490      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7123      2.00000
    245      -2.6624      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6208      2.00000
    250      -2.6136      2.00000
    251      -2.5991      2.00000
    252      -2.5581      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5266      2.00000
    256      -2.5206      2.00000
    257      -2.4710      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4367      2.00000
    261      -2.3600      2.00000
    262      -2.3551      2.00000
    263      -2.3486      2.00000
    264      -2.3408      2.00000
    265      -2.3320      2.00000
    266      -2.3185      2.00000
    267      -2.2946      2.00000
    268      -2.2930      2.00000
    269      -2.2900      2.00000
    270      -2.2132      2.00000
    271      -2.1928      2.00000
    272      -2.1903      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0869      2.00000
    276      -1.9417      2.00000
    277      -1.6290      2.00000
    278      -1.4521      2.00000
    279      -1.3576      2.00000
    280      -1.2846      2.00000
    281      -1.1418      2.00000
    282      -1.0549      2.00000
    283      -1.0433      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8996      2.00000
    287      -0.8953      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8252      2.00000
    291      -0.7999      2.00000
    292      -0.7479      2.00000
    293      -0.7261      2.00000
    294      -0.7119      2.00000
    295      -0.7004      2.00000
    296      -0.6762      2.00000
    297      -0.6321      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6007      2.00000
    301      -0.5782      2.00000
    302      -0.5744      2.00000
    303      -0.5376      2.00000
    304      -0.5238      2.00000
    305      -0.5175      2.00000
    306      -0.5150      2.00000
    307      -0.4558      2.00000
    308      -0.4447      2.00000
    309      -0.4303      2.00000
    310      -0.4197      2.00000
    311      -0.4060      2.00000
    312      -0.4023      2.00000
    313      -0.3940      2.00000
    314      -0.3834      2.00000
    315      -0.3779      2.00000
    316      -0.3554      2.00000
    317      -0.3068      2.00000
    318      -0.2940      2.00000
    319      -0.2796      2.00000
    320      -0.2753      2.00000
    321      -0.2506      2.00000
    322      -0.2451      2.00000
    323      -0.2377      2.00000
    324      -0.2340      2.00000
    325      -0.1810      2.00000
    326      -0.1780      2.00000
    327      -0.1710      2.00000
    328      -0.1277      2.00000
    329      -0.1180      2.00000
    330      -0.1133      2.00000
    331      -0.1065      2.00000
    332      -0.1018      2.00000
    333      -0.0898      2.00000
    334      -0.0836      2.00000
    335      -0.0345      2.00000
    336      -0.0145      2.00000
    337      -0.0035      2.00000
    338       0.0093      2.00000
    339       0.0950      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1244      2.00000
    343       0.1408      2.00000
    344       0.1573      2.00000
    345       0.1964      2.00000
    346       0.1997      2.00000
    347       0.2153      2.00000
    348       0.2231      2.00000
    349       0.2495      2.00000
    350       0.2563      2.00000
    351       0.2663      2.00000
    352       0.2915      2.00000
    353       0.2998      2.00000
    354       0.3170      2.00000
    355       0.3689      2.00000
    356       0.3760      2.00000
    357       0.3974      2.00000
    358       0.4020      2.00000
    359       0.4157      2.00000
    360       0.4292      2.00000
    361       0.4443      2.00000
    362       0.4464      2.00000
    363       0.5164      2.00000
    364       0.5179      2.00000
    365       0.5710      2.00000
    366       0.6488      2.00000
    367       0.6507      2.00000
    368       0.7288      2.00000
    369       0.7771      2.00000
    370       0.8168      2.00000
    371       0.8445      2.00000
    372       0.8803      2.00000
    373       0.8889      2.00000
    374       0.9089      2.00000
    375       0.9521      2.00000
    376       0.9822      2.00000
    377       0.9879      2.00000
    378       1.0065      2.00000
    379       1.0324      2.00000
    380       1.0710      2.00000
    381       1.0960      2.00000
    382       1.1177      2.00000
    383       1.1347      2.00000
    384       1.1404      2.00000
    385       1.1576      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2766      2.00000
    394       1.2824      2.00000
    395       1.3274      2.00000
    396       1.3377      2.00000
    397       1.3779      2.00000
    398       1.3924      2.00000
    399       1.4231      2.00000
    400       1.4392      2.00000
    401       1.4467      2.00000
    402       1.4575      2.00000
    403       1.4633      2.00000
    404       1.4686      2.00000
    405       1.4797      2.00000
    406       1.4983      2.00000
    407       1.5055      2.00000
    408       1.5389      2.00000
    409       1.5514      2.00000
    410       1.5575      2.00000
    411       1.5766      2.00000
    412       1.5823      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6494      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6898      2.00000
    419       1.7152      2.00000
    420       1.7446      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8076      2.00000
    424       1.8112      2.00000
    425       1.8348      2.00000
    426       1.8793      2.00000
    427       1.9104      2.00000
    428       1.9161      2.00000
    429       1.9244      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0129      2.00000
    433       6.8260      0.00000
    434       7.6262      0.00000
    435       7.7327      0.00000
    436       8.0559      0.00000
    437       8.1463      0.00000
    438       8.1951      0.00000
    439       8.2247      0.00000
    440       8.4048      0.00000
    441       8.4542      0.00000
    442       8.5008      0.00000
    443       8.5252      0.00000
    444       8.5585      0.00000
    445       8.5680      0.00000
    446       8.5747      0.00000
    447       8.6108      0.00000
    448       8.6629      0.00000
    449       8.6777      0.00000
    450       8.7049      0.00000
    451       8.7126      0.00000
    452       8.7502      0.00000
    453       8.7664      0.00000
    454       8.7727      0.00000
    455       8.8369      0.00000
    456       8.8434      0.00000
    457       8.8587      0.00000
    458       8.8621      0.00000
    459       8.9018      0.00000
    460       8.9301      0.00000
    461       8.9384      0.00000
    462       8.9510      0.00000
    463       8.9607      0.00000
    464       8.9775      0.00000
    465       8.9866      0.00000
    466       8.9984      0.00000
    467       9.0429      0.00000
    468       9.0749      0.00000
    469       9.1152      0.00000
    470       9.1246      0.00000
    471       9.1409      0.00000
    472       9.1697      0.00000
    473       9.1809      0.00000
    474       9.2047      0.00000
    475       9.2205      0.00000
    476       9.2369      0.00000
    477       9.2673      0.00000
    478       9.2741      0.00000
    479       9.2893      0.00000
    480       9.3094      0.00000
    481       9.3142      0.00000
    482       9.3215      0.00000
    483       9.3313      0.00000
    484       9.3508      0.00000
    485       9.3653      0.00000
    486       9.3884      0.00000
    487       9.4007      0.00000
    488       9.4239      0.00000
    489       9.4454      0.00000
    490       9.4542      0.00000
    491       9.4630      0.00000
    492       9.4787      0.00000
    493       9.4898      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5223      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5817      0.00000
    500       9.5903      0.00000
    501       9.6008      0.00000
    502       9.6265      0.00000
    503       9.6288      0.00000
    504       9.6529      0.00000
    505       9.6654      0.00000
    506       9.6782      0.00000
    507       9.6837      0.00000
    508       9.6967      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7374      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8069      0.00000
    517       9.8162      0.00000
    518       9.8375      0.00000
    519       9.8565      0.00000
    520       9.8617      0.00000
    521       9.8789      0.00000
    522       9.8883      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2917      2.00000
      3     -36.2129      2.00000
      4     -36.1544      2.00000
      5     -36.1499      2.00000
      6     -36.1474      2.00000
      7     -36.0962      2.00000
      8     -35.9528      2.00000
      9     -35.8943      2.00000
     10     -35.8879      2.00000
     11     -35.8591      2.00000
     12     -35.8259      2.00000
     13     -35.7714      2.00000
     14     -35.7583      2.00000
     15     -35.7469      2.00000
     16     -35.7360      2.00000
     17     -35.7238      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6837      2.00000
     21     -35.6525      2.00000
     22     -35.5388      2.00000
     23     -35.5372      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.8109      2.00000
     32     -18.6934      2.00000
     33     -18.5600      2.00000
     34     -18.3713      2.00000
     35     -18.3560      2.00000
     36     -18.3225      2.00000
     37     -18.3151      2.00000
     38     -18.2530      2.00000
     39     -18.2381      2.00000
     40     -18.1950      2.00000
     41     -18.1108      2.00000
     42     -18.1046      2.00000
     43     -18.0448      2.00000
     44     -18.0317      2.00000
     45     -18.0091      2.00000
     46     -17.9922      2.00000
     47     -17.9813      2.00000
     48     -17.9123      2.00000
     49     -17.8509      2.00000
     50     -17.6755      2.00000
     51     -17.6432      2.00000
     52     -17.5396      2.00000
     53     -17.5257      2.00000
     54     -17.5060      2.00000
     55     -17.4784      2.00000
     56     -17.4519      2.00000
     57     -17.3907      2.00000
     58     -17.3705      2.00000
     59     -17.3359      2.00000
     60     -17.3267      2.00000
     61     -17.3150      2.00000
     62     -17.3042      2.00000
     63     -17.2875      2.00000
     64     -17.2306      2.00000
     65     -17.2143      2.00000
     66     -17.2059      2.00000
     67     -17.2006      2.00000
     68     -17.1841      2.00000
     69     -17.1780      2.00000
     70     -17.1665      2.00000
     71     -17.1528      2.00000
     72     -17.1453      2.00000
     73     -17.1214      2.00000
     74     -17.1103      2.00000
     75     -17.0816      2.00000
     76     -17.0698      2.00000
     77     -17.0645      2.00000
     78     -17.0408      2.00000
     79     -17.0393      2.00000
     80     -17.0220      2.00000
     81     -17.0171      2.00000
     82     -17.0101      2.00000
     83     -16.9964      2.00000
     84     -16.9903      2.00000
     85     -16.9808      2.00000
     86     -16.9665      2.00000
     87     -16.9625      2.00000
     88     -16.9568      2.00000
     89     -16.9451      2.00000
     90     -16.9288      2.00000
     91     -16.9201      2.00000
     92     -16.9150      2.00000
     93     -16.8990      2.00000
     94     -16.8929      2.00000
     95     -16.8824      2.00000
     96     -16.8608      2.00000
     97     -16.8559      2.00000
     98     -16.8485      2.00000
     99     -16.8412      2.00000
    100     -16.8232      2.00000
    101     -16.8181      2.00000
    102     -16.8080      2.00000
    103     -16.8071      2.00000
    104     -16.7918      2.00000
    105     -16.7833      2.00000
    106     -16.7740      2.00000
    107     -16.7594      2.00000
    108     -16.7553      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7293      2.00000
    112     -16.7127      2.00000
    113     -16.7062      2.00000
    114     -16.7034      2.00000
    115     -16.6906      2.00000
    116     -16.6884      2.00000
    117     -16.6731      2.00000
    118     -16.6689      2.00000
    119     -16.6481      2.00000
    120     -16.6324      2.00000
    121     -16.6242      2.00000
    122     -16.6203      2.00000
    123     -16.5984      2.00000
    124     -16.5882      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5537      2.00000
    129     -16.5475      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4661      2.00000
    134     -16.4350      2.00000
    135     -16.4263      2.00000
    136     -16.4023      2.00000
    137     -16.3943      2.00000
    138     -16.3634      2.00000
    139     -16.3345      2.00000
    140     -15.8732      2.00000
    141     -15.7652      2.00000
    142     -15.7472      2.00000
    143     -15.6709      2.00000
    144     -15.5793      2.00000
    145     -15.5491      2.00000
    146     -15.5267      2.00000
    147     -15.4938      2.00000
    148     -15.4580      2.00000
    149     -15.4057      2.00000
    150     -15.3897      2.00000
    151     -15.3762      2.00000
    152     -15.3683      2.00000
    153     -15.3586      2.00000
    154     -15.3415      2.00000
    155     -15.3020      2.00000
    156     -15.2892      2.00000
    157     -15.2786      2.00000
    158     -15.2455      2.00000
    159     -15.2135      2.00000
    160     -15.2062      2.00000
    161     -15.2002      2.00000
    162     -15.1962      2.00000
    163     -15.1897      2.00000
    164     -15.1794      2.00000
    165     -15.1729      2.00000
    166     -15.1673      2.00000
    167     -15.1492      2.00000
    168     -15.1391      2.00000
    169     -15.1077      2.00000
    170     -15.0945      2.00000
    171     -15.0769      2.00000
    172     -15.0687      2.00000
    173     -15.0493      2.00000
    174     -15.0402      2.00000
    175     -15.0301      2.00000
    176     -15.0075      2.00000
    177     -14.9938      2.00000
    178     -14.9851      2.00000
    179     -14.9765      2.00000
    180     -14.9545      2.00000
    181     -14.9362      2.00000
    182     -14.9214      2.00000
    183     -14.9097      2.00000
    184     -14.8948      2.00000
    185     -14.8815      2.00000
    186     -14.8673      2.00000
    187     -14.8561      2.00000
    188     -14.8449      2.00000
    189     -14.8274      2.00000
    190     -14.8216      2.00000
    191     -14.7906      2.00000
    192     -14.7655      2.00000
    193     -14.7550      2.00000
    194     -14.7402      2.00000
    195     -14.7230      2.00000
    196     -14.5573      2.00000
    197     -14.5288      2.00000
    198     -14.4517      2.00000
    199      -6.5217      2.00000
    200      -5.4198      2.00000
    201      -5.3328      2.00000
    202      -5.2458      2.00000
    203      -5.0850      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9538      2.00000
    208      -4.9327      2.00000
    209      -4.8819      2.00000
    210      -4.8022      2.00000
    211      -4.7878      2.00000
    212      -4.7449      2.00000
    213      -4.6974      2.00000
    214      -4.6773      2.00000
    215      -4.6642      2.00000
    216      -4.6009      2.00000
    217      -4.5332      2.00000
    218      -3.7079      2.00000
    219      -3.4746      2.00000
    220      -3.3768      2.00000
    221      -3.2549      2.00000
    222      -3.2062      2.00000
    223      -3.1530      2.00000
    224      -3.1337      2.00000
    225      -3.1096      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0140      2.00000
    229      -3.0024      2.00000
    230      -2.9600      2.00000
    231      -2.9576      2.00000
    232      -2.9496      2.00000
    233      -2.9352      2.00000
    234      -2.8990      2.00000
    235      -2.8555      2.00000
    236      -2.8325      2.00000
    237      -2.7916      2.00000
    238      -2.7722      2.00000
    239      -2.7679      2.00000
    240      -2.7364      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7018      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6681      2.00000
    247      -2.6424      2.00000
    248      -2.6313      2.00000
    249      -2.6225      2.00000
    250      -2.5891      2.00000
    251      -2.5815      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5314      2.00000
    255      -2.5109      2.00000
    256      -2.4892      2.00000
    257      -2.4793      2.00000
    258      -2.4432      2.00000
    259      -2.4171      2.00000
    260      -2.3916      2.00000
    261      -2.3879      2.00000
    262      -2.3737      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2932      2.00000
    266      -2.2849      2.00000
    267      -2.2509      2.00000
    268      -2.2161      2.00000
    269      -2.1999      2.00000
    270      -2.1862      2.00000
    271      -2.1746      2.00000
    272      -2.1477      2.00000
    273      -2.1206      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9437      2.00000
    277      -1.6218      2.00000
    278      -1.4838      2.00000
    279      -1.2251      2.00000
    280      -1.1515      2.00000
    281      -1.0902      2.00000
    282      -1.0351      2.00000
    283      -1.0037      2.00000
    284      -0.9890      2.00000
    285      -0.9587      2.00000
    286      -0.8693      2.00000
    287      -0.8509      2.00000
    288      -0.8380      2.00000
    289      -0.8092      2.00000
    290      -0.7844      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7335      2.00000
    294      -0.7210      2.00000
    295      -0.6908      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6370      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5844      2.00000
    302      -0.5587      2.00000
    303      -0.5509      2.00000
    304      -0.5441      2.00000
    305      -0.5320      2.00000
    306      -0.4894      2.00000
    307      -0.4632      2.00000
    308      -0.4575      2.00000
    309      -0.4467      2.00000
    310      -0.4268      2.00000
    311      -0.4069      2.00000
    312      -0.3804      2.00000
    313      -0.3690      2.00000
    314      -0.3631      2.00000
    315      -0.3448      2.00000
    316      -0.3344      2.00000
    317      -0.3073      2.00000
    318      -0.3016      2.00000
    319      -0.2891      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2316      2.00000
    324      -0.2241      2.00000
    325      -0.2172      2.00000
    326      -0.1942      2.00000
    327      -0.1812      2.00000
    328      -0.1652      2.00000
    329      -0.1586      2.00000
    330      -0.1326      2.00000
    331      -0.1189      2.00000
    332      -0.1180      2.00000
    333      -0.0869      2.00000
    334      -0.0755      2.00000
    335      -0.0526      2.00000
    336      -0.0262      2.00000
    337      -0.0003      2.00000
    338       0.0088      2.00000
    339       0.0307      2.00000
    340       0.0420      2.00000
    341       0.0601      2.00000
    342       0.0754      2.00000
    343       0.0849      2.00000
    344       0.1234      2.00000
    345       0.1519      2.00000
    346       0.1758      2.00000
    347       0.2034      2.00000
    348       0.2124      2.00000
    349       0.2266      2.00000
    350       0.2337      2.00000
    351       0.2573      2.00000
    352       0.2788      2.00000
    353       0.3022      2.00000
    354       0.3300      2.00000
    355       0.3453      2.00000
    356       0.3780      2.00000
    357       0.4103      2.00000
    358       0.4232      2.00000
    359       0.4603      2.00000
    360       0.4750      2.00000
    361       0.4907      2.00000
    362       0.5312      2.00000
    363       0.5475      2.00000
    364       0.5578      2.00000
    365       0.6516      2.00000
    366       0.6705      2.00000
    367       0.6815      2.00000
    368       0.7036      2.00000
    369       0.7216      2.00000
    370       0.7549      2.00000
    371       0.8337      2.00000
    372       0.8583      2.00000
    373       0.9065      2.00000
    374       0.9218      2.00000
    375       0.9745      2.00000
    376       1.0077      2.00000
    377       1.0118      2.00000
    378       1.0477      2.00000
    379       1.0538      2.00000
    380       1.0914      2.00000
    381       1.1064      2.00000
    382       1.1146      2.00000
    383       1.1568      2.00000
    384       1.1649      2.00000
    385       1.1912      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2351      2.00000
    389       1.2522      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2915      2.00000
    394       1.3188      2.00000
    395       1.3376      2.00000
    396       1.3467      2.00000
    397       1.3683      2.00000
    398       1.3737      2.00000
    399       1.3979      2.00000
    400       1.4022      2.00000
    401       1.4140      2.00000
    402       1.4320      2.00000
    403       1.4423      2.00000
    404       1.4702      2.00000
    405       1.4739      2.00000
    406       1.4830      2.00000
    407       1.4984      2.00000
    408       1.5095      2.00000
    409       1.5129      2.00000
    410       1.5433      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6149      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6527      2.00000
    419       1.6936      2.00000
    420       1.6992      2.00000
    421       1.7152      2.00000
    422       1.7468      2.00000
    423       1.7660      2.00000
    424       1.7876      2.00000
    425       1.8020      2.00000
    426       1.8237      2.00000
    427       1.8301      2.00000
    428       1.8784      2.00000
    429       1.9336      2.00000
    430       1.9694      2.00000
    431       1.9916      2.00000
    432       2.0459      2.00000
    433       7.2525      0.00000
    434       7.9469      0.00000
    435       8.0116      0.00000
    436       8.0723      0.00000
    437       8.0804      0.00000
    438       8.1602      0.00000
    439       8.2372      0.00000
    440       8.3496      0.00000
    441       8.4073      0.00000
    442       8.4381      0.00000
    443       8.4765      0.00000
    444       8.5111      0.00000
    445       8.5728      0.00000
    446       8.5943      0.00000
    447       8.6105      0.00000
    448       8.6280      0.00000
    449       8.6645      0.00000
    450       8.6694      0.00000
    451       8.7161      0.00000
    452       8.7430      0.00000
    453       8.7670      0.00000
    454       8.8013      0.00000
    455       8.8155      0.00000
    456       8.8285      0.00000
    457       8.8630      0.00000
    458       8.8851      0.00000
    459       8.9060      0.00000
    460       8.9144      0.00000
    461       8.9508      0.00000
    462       8.9800      0.00000
    463       8.9970      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0438      0.00000
    467       9.0723      0.00000
    468       9.0898      0.00000
    469       9.1107      0.00000
    470       9.1257      0.00000
    471       9.1478      0.00000
    472       9.1652      0.00000
    473       9.1770      0.00000
    474       9.2036      0.00000
    475       9.2197      0.00000
    476       9.2298      0.00000
    477       9.2380      0.00000
    478       9.2564      0.00000
    479       9.2612      0.00000
    480       9.2713      0.00000
    481       9.3008      0.00000
    482       9.3144      0.00000
    483       9.3321      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3980      0.00000
    488       9.4030      0.00000
    489       9.4150      0.00000
    490       9.4218      0.00000
    491       9.4377      0.00000
    492       9.4415      0.00000
    493       9.4639      0.00000
    494       9.4802      0.00000
    495       9.4955      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5350      0.00000
    499       9.5521      0.00000
    500       9.5656      0.00000
    501       9.5741      0.00000
    502       9.6017      0.00000
    503       9.6089      0.00000
    504       9.6144      0.00000
    505       9.6246      0.00000
    506       9.6382      0.00000
    507       9.6434      0.00000
    508       9.6598      0.00000
    509       9.6785      0.00000
    510       9.6860      0.00000
    511       9.7069      0.00000
    512       9.7119      0.00000
    513       9.7128      0.00000
    514       9.7326      0.00000
    515       9.7666      0.00000
    516       9.7817      0.00000
    517       9.8061      0.00000
    518       9.8213      0.00000
    519       9.8422      0.00000
    520       9.8509      0.00000
    521       9.8565      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2917      2.00000
      3     -36.2129      2.00000
      4     -36.1544      2.00000
      5     -36.1499      2.00000
      6     -36.1474      2.00000
      7     -36.0962      2.00000
      8     -35.9528      2.00000
      9     -35.8942      2.00000
     10     -35.8879      2.00000
     11     -35.8591      2.00000
     12     -35.8259      2.00000
     13     -35.7714      2.00000
     14     -35.7583      2.00000
     15     -35.7469      2.00000
     16     -35.7360      2.00000
     17     -35.7238      2.00000
     18     -35.7214      2.00000
     19     -35.6921      2.00000
     20     -35.6837      2.00000
     21     -35.6525      2.00000
     22     -35.5388      2.00000
     23     -35.5372      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.8189      2.00000
     32     -18.6498      2.00000
     33     -18.6004      2.00000
     34     -18.3732      2.00000
     35     -18.3533      2.00000
     36     -18.3231      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2261      2.00000
     40     -18.2068      2.00000
     41     -18.1146      2.00000
     42     -18.1031      2.00000
     43     -18.0380      2.00000
     44     -18.0295      2.00000
     45     -18.0166      2.00000
     46     -17.9936      2.00000
     47     -17.9832      2.00000
     48     -17.9134      2.00000
     49     -17.8497      2.00000
     50     -17.6542      2.00000
     51     -17.6286      2.00000
     52     -17.5712      2.00000
     53     -17.5242      2.00000
     54     -17.4878      2.00000
     55     -17.4691      2.00000
     56     -17.4315      2.00000
     57     -17.4191      2.00000
     58     -17.3933      2.00000
     59     -17.3545      2.00000
     60     -17.3291      2.00000
     61     -17.3111      2.00000
     62     -17.2996      2.00000
     63     -17.2672      2.00000
     64     -17.2212      2.00000
     65     -17.2176      2.00000
     66     -17.2113      2.00000
     67     -17.2052      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1687      2.00000
     71     -17.1627      2.00000
     72     -17.1318      2.00000
     73     -17.1209      2.00000
     74     -17.1006      2.00000
     75     -17.0779      2.00000
     76     -17.0714      2.00000
     77     -17.0564      2.00000
     78     -17.0455      2.00000
     79     -17.0384      2.00000
     80     -17.0266      2.00000
     81     -17.0144      2.00000
     82     -17.0082      2.00000
     83     -17.0003      2.00000
     84     -16.9857      2.00000
     85     -16.9748      2.00000
     86     -16.9695      2.00000
     87     -16.9656      2.00000
     88     -16.9603      2.00000
     89     -16.9527      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8782      2.00000
     96     -16.8653      2.00000
     97     -16.8554      2.00000
     98     -16.8445      2.00000
     99     -16.8430      2.00000
    100     -16.8257      2.00000
    101     -16.8215      2.00000
    102     -16.8128      2.00000
    103     -16.7908      2.00000
    104     -16.7897      2.00000
    105     -16.7839      2.00000
    106     -16.7758      2.00000
    107     -16.7669      2.00000
    108     -16.7544      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7352      2.00000
    112     -16.7216      2.00000
    113     -16.7086      2.00000
    114     -16.6962      2.00000
    115     -16.6941      2.00000
    116     -16.6883      2.00000
    117     -16.6796      2.00000
    118     -16.6589      2.00000
    119     -16.6445      2.00000
    120     -16.6347      2.00000
    121     -16.6266      2.00000
    122     -16.6137      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5687      2.00000
    127     -16.5643      2.00000
    128     -16.5528      2.00000
    129     -16.5467      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4898      2.00000
    133     -16.4644      2.00000
    134     -16.4341      2.00000
    135     -16.4298      2.00000
    136     -16.3992      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3348      2.00000
    140     -15.8687      2.00000
    141     -15.7582      2.00000
    142     -15.7277      2.00000
    143     -15.6883      2.00000
    144     -15.5981      2.00000
    145     -15.5606      2.00000
    146     -15.5352      2.00000
    147     -15.4946      2.00000
    148     -15.4408      2.00000
    149     -15.4072      2.00000
    150     -15.3928      2.00000
    151     -15.3825      2.00000
    152     -15.3748      2.00000
    153     -15.3488      2.00000
    154     -15.3289      2.00000
    155     -15.3161      2.00000
    156     -15.2858      2.00000
    157     -15.2683      2.00000
    158     -15.2385      2.00000
    159     -15.2209      2.00000
    160     -15.2141      2.00000
    161     -15.1990      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1782      2.00000
    165     -15.1739      2.00000
    166     -15.1621      2.00000
    167     -15.1559      2.00000
    168     -15.1354      2.00000
    169     -15.1090      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0686      2.00000
    173     -15.0476      2.00000
    174     -15.0398      2.00000
    175     -15.0269      2.00000
    176     -15.0042      2.00000
    177     -14.9979      2.00000
    178     -14.9892      2.00000
    179     -14.9752      2.00000
    180     -14.9590      2.00000
    181     -14.9334      2.00000
    182     -14.9226      2.00000
    183     -14.9112      2.00000
    184     -14.8916      2.00000
    185     -14.8875      2.00000
    186     -14.8655      2.00000
    187     -14.8552      2.00000
    188     -14.8400      2.00000
    189     -14.8301      2.00000
    190     -14.8205      2.00000
    191     -14.7901      2.00000
    192     -14.7641      2.00000
    193     -14.7570      2.00000
    194     -14.7392      2.00000
    195     -14.7244      2.00000
    196     -14.5576      2.00000
    197     -14.5283      2.00000
    198     -14.4517      2.00000
    199      -6.5194      2.00000
    200      -5.4209      2.00000
    201      -5.3068      2.00000
    202      -5.2855      2.00000
    203      -5.0865      2.00000
    204      -5.0724      2.00000
    205      -4.9874      2.00000
    206      -4.9634      2.00000
    207      -4.9581      2.00000
    208      -4.9373      2.00000
    209      -4.8807      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7036      2.00000
    214      -4.6741      2.00000
    215      -4.6629      2.00000
    216      -4.6011      2.00000
    217      -4.5339      2.00000
    218      -3.6568      2.00000
    219      -3.4779      2.00000
    220      -3.3997      2.00000
    221      -3.2734      2.00000
    222      -3.2475      2.00000
    223      -3.1937      2.00000
    224      -3.1381      2.00000
    225      -3.0885      2.00000
    226      -3.0645      2.00000
    227      -3.0477      2.00000
    228      -3.0058      2.00000
    229      -2.9840      2.00000
    230      -2.9716      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9190      2.00000
    234      -2.9096      2.00000
    235      -2.8598      2.00000
    236      -2.8246      2.00000
    237      -2.7978      2.00000
    238      -2.7893      2.00000
    239      -2.7647      2.00000
    240      -2.7353      2.00000
    241      -2.7272      2.00000
    242      -2.7199      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6152      2.00000
    250      -2.5869      2.00000
    251      -2.5710      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4915      2.00000
    257      -2.4754      2.00000
    258      -2.4442      2.00000
    259      -2.4184      2.00000
    260      -2.3896      2.00000
    261      -2.3836      2.00000
    262      -2.3714      2.00000
    263      -2.3429      2.00000
    264      -2.3273      2.00000
    265      -2.3066      2.00000
    266      -2.2796      2.00000
    267      -2.2510      2.00000
    268      -2.2171      2.00000
    269      -2.1961      2.00000
    270      -2.1851      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1219      2.00000
    274      -2.0825      2.00000
    275      -2.0191      2.00000
    276      -1.9455      2.00000
    277      -1.6218      2.00000
    278      -1.4431      2.00000
    279      -1.2251      2.00000
    280      -1.1639      2.00000
    281      -1.0981      2.00000
    282      -1.0652      2.00000
    283      -0.9995      2.00000
    284      -0.9869      2.00000
    285      -0.9602      2.00000
    286      -0.8737      2.00000
    287      -0.8527      2.00000
    288      -0.8431      2.00000
    289      -0.8025      2.00000
    290      -0.7894      2.00000
    291      -0.7684      2.00000
    292      -0.7453      2.00000
    293      -0.7395      2.00000
    294      -0.7245      2.00000
    295      -0.6893      2.00000
    296      -0.6740      2.00000
    297      -0.6586      2.00000
    298      -0.6413      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6001      2.00000
    302      -0.5604      2.00000
    303      -0.5479      2.00000
    304      -0.5440      2.00000
    305      -0.5387      2.00000
    306      -0.4925      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4482      2.00000
    310      -0.4216      2.00000
    311      -0.3908      2.00000
    312      -0.3840      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3402      2.00000
    316      -0.3231      2.00000
    317      -0.3073      2.00000
    318      -0.3013      2.00000
    319      -0.2847      2.00000
    320      -0.2793      2.00000
    321      -0.2688      2.00000
    322      -0.2408      2.00000
    323      -0.2365      2.00000
    324      -0.2260      2.00000
    325      -0.2144      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1197      2.00000
    332      -0.1143      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0070      2.00000
    338       0.0132      2.00000
    339       0.0200      2.00000
    340       0.0512      2.00000
    341       0.0643      2.00000
    342       0.0736      2.00000
    343       0.0785      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1616      2.00000
    347       0.2031      2.00000
    348       0.2064      2.00000
    349       0.2291      2.00000
    350       0.2437      2.00000
    351       0.2541      2.00000
    352       0.2786      2.00000
    353       0.3034      2.00000
    354       0.3355      2.00000
    355       0.3422      2.00000
    356       0.3841      2.00000
    357       0.4037      2.00000
    358       0.4305      2.00000
    359       0.4502      2.00000
    360       0.4796      2.00000
    361       0.4917      2.00000
    362       0.5196      2.00000
    363       0.5513      2.00000
    364       0.5602      2.00000
    365       0.6537      2.00000
    366       0.6804      2.00000
    367       0.6985      2.00000
    368       0.7102      2.00000
    369       0.7256      2.00000
    370       0.7500      2.00000
    371       0.8282      2.00000
    372       0.8629      2.00000
    373       0.9074      2.00000
    374       0.9526      2.00000
    375       0.9538      2.00000
    376       0.9982      2.00000
    377       1.0077      2.00000
    378       1.0420      2.00000
    379       1.0580      2.00000
    380       1.0889      2.00000
    381       1.1025      2.00000
    382       1.1299      2.00000
    383       1.1397      2.00000
    384       1.1502      2.00000
    385       1.1795      2.00000
    386       1.2162      2.00000
    387       1.2172      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2605      2.00000
    391       1.2643      2.00000
    392       1.2886      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3727      2.00000
    398       1.3775      2.00000
    399       1.3858      2.00000
    400       1.4144      2.00000
    401       1.4179      2.00000
    402       1.4334      2.00000
    403       1.4450      2.00000
    404       1.4536      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4961      2.00000
    408       1.5085      2.00000
    409       1.5204      2.00000
    410       1.5354      2.00000
    411       1.5555      2.00000
    412       1.5799      2.00000
    413       1.5924      2.00000
    414       1.6059      2.00000
    415       1.6222      2.00000
    416       1.6262      2.00000
    417       1.6479      2.00000
    418       1.6624      2.00000
    419       1.6871      2.00000
    420       1.7042      2.00000
    421       1.7208      2.00000
    422       1.7475      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8039      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8763      2.00000
    429       1.9339      2.00000
    430       1.9694      2.00000
    431       1.9892      2.00000
    432       2.0456      2.00000
    433       7.2597      0.00000
    434       7.8711      0.00000
    435       8.0169      0.00000
    436       8.0880      0.00000
    437       8.1090      0.00000
    438       8.1499      0.00000
    439       8.2930      0.00000
    440       8.3761      0.00000
    441       8.3901      0.00000
    442       8.4397      0.00000
    443       8.4631      0.00000
    444       8.5070      0.00000
    445       8.5354      0.00000
    446       8.5781      0.00000
    447       8.6319      0.00000
    448       8.6440      0.00000
    449       8.6816      0.00000
    450       8.7107      0.00000
    451       8.7409      0.00000
    452       8.7476      0.00000
    453       8.7571      0.00000
    454       8.7753      0.00000
    455       8.8203      0.00000
    456       8.8391      0.00000
    457       8.8690      0.00000
    458       8.8873      0.00000
    459       8.9167      0.00000
    460       8.9192      0.00000
    461       8.9394      0.00000
    462       8.9490      0.00000
    463       8.9893      0.00000
    464       9.0103      0.00000
    465       9.0351      0.00000
    466       9.0368      0.00000
    467       9.0596      0.00000
    468       9.0848      0.00000
    469       9.1075      0.00000
    470       9.1282      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1633      0.00000
    474       9.1855      0.00000
    475       9.1966      0.00000
    476       9.2173      0.00000
    477       9.2306      0.00000
    478       9.2526      0.00000
    479       9.2740      0.00000
    480       9.2882      0.00000
    481       9.2983      0.00000
    482       9.3042      0.00000
    483       9.3262      0.00000
    484       9.3418      0.00000
    485       9.3564      0.00000
    486       9.3667      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4032      0.00000
    490       9.4211      0.00000
    491       9.4371      0.00000
    492       9.4444      0.00000
    493       9.4681      0.00000
    494       9.4969      0.00000
    495       9.5044      0.00000
    496       9.5223      0.00000
    497       9.5277      0.00000
    498       9.5534      0.00000
    499       9.5553      0.00000
    500       9.5616      0.00000
    501       9.5752      0.00000
    502       9.5893      0.00000
    503       9.5969      0.00000
    504       9.6161      0.00000
    505       9.6256      0.00000
    506       9.6332      0.00000
    507       9.6387      0.00000
    508       9.6504      0.00000
    509       9.6698      0.00000
    510       9.6925      0.00000
    511       9.6932      0.00000
    512       9.7176      0.00000
    513       9.7246      0.00000
    514       9.7421      0.00000
    515       9.7584      0.00000
    516       9.7757      0.00000
    517       9.8154      0.00000
    518       9.8251      0.00000
    519       9.8430      0.00000
    520       9.8580      0.00000
    521       9.8625      0.00000
    522       9.8858      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2917      2.00000
      3     -36.2129      2.00000
      4     -36.1544      2.00000
      5     -36.1500      2.00000
      6     -36.1474      2.00000
      7     -36.0962      2.00000
      8     -35.9528      2.00000
      9     -35.8942      2.00000
     10     -35.8879      2.00000
     11     -35.8591      2.00000
     12     -35.8259      2.00000
     13     -35.7714      2.00000
     14     -35.7583      2.00000
     15     -35.7469      2.00000
     16     -35.7360      2.00000
     17     -35.7238      2.00000
     18     -35.7214      2.00000
     19     -35.6921      2.00000
     20     -35.6837      2.00000
     21     -35.6525      2.00000
     22     -35.5388      2.00000
     23     -35.5372      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.7946      2.00000
     32     -18.6549      2.00000
     33     -18.6153      2.00000
     34     -18.3780      2.00000
     35     -18.3614      2.00000
     36     -18.3316      2.00000
     37     -18.2945      2.00000
     38     -18.2686      2.00000
     39     -18.2385      2.00000
     40     -18.2050      2.00000
     41     -18.1116      2.00000
     42     -18.1013      2.00000
     43     -18.0415      2.00000
     44     -18.0372      2.00000
     45     -18.0170      2.00000
     46     -17.9950      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6691      2.00000
     51     -17.5790      2.00000
     52     -17.5510      2.00000
     53     -17.5285      2.00000
     54     -17.5220      2.00000
     55     -17.4827      2.00000
     56     -17.4116      2.00000
     57     -17.3922      2.00000
     58     -17.3729      2.00000
     59     -17.3482      2.00000
     60     -17.3305      2.00000
     61     -17.3143      2.00000
     62     -17.3127      2.00000
     63     -17.2867      2.00000
     64     -17.2384      2.00000
     65     -17.2137      2.00000
     66     -17.2117      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1738      2.00000
     70     -17.1734      2.00000
     71     -17.1599      2.00000
     72     -17.1373      2.00000
     73     -17.1255      2.00000
     74     -17.1108      2.00000
     75     -17.0861      2.00000
     76     -17.0725      2.00000
     77     -17.0647      2.00000
     78     -17.0418      2.00000
     79     -17.0367      2.00000
     80     -17.0220      2.00000
     81     -17.0148      2.00000
     82     -17.0098      2.00000
     83     -16.9982      2.00000
     84     -16.9828      2.00000
     85     -16.9713      2.00000
     86     -16.9653      2.00000
     87     -16.9545      2.00000
     88     -16.9539      2.00000
     89     -16.9462      2.00000
     90     -16.9283      2.00000
     91     -16.9244      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8943      2.00000
     95     -16.8848      2.00000
     96     -16.8654      2.00000
     97     -16.8608      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8293      2.00000
    101     -16.8221      2.00000
    102     -16.8040      2.00000
    103     -16.7933      2.00000
    104     -16.7868      2.00000
    105     -16.7800      2.00000
    106     -16.7747      2.00000
    107     -16.7691      2.00000
    108     -16.7632      2.00000
    109     -16.7421      2.00000
    110     -16.7334      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6975      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6494      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6150      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5495      2.00000
    129     -16.5441      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4280      2.00000
    136     -16.3998      2.00000
    137     -16.3987      2.00000
    138     -16.3629      2.00000
    139     -16.3340      2.00000
    140     -15.8908      2.00000
    141     -15.7421      2.00000
    142     -15.7235      2.00000
    143     -15.6798      2.00000
    144     -15.5903      2.00000
    145     -15.5606      2.00000
    146     -15.5511      2.00000
    147     -15.4738      2.00000
    148     -15.4573      2.00000
    149     -15.4114      2.00000
    150     -15.4094      2.00000
    151     -15.3676      2.00000
    152     -15.3611      2.00000
    153     -15.3438      2.00000
    154     -15.3337      2.00000
    155     -15.3209      2.00000
    156     -15.2910      2.00000
    157     -15.2734      2.00000
    158     -15.2409      2.00000
    159     -15.2177      2.00000
    160     -15.2069      2.00000
    161     -15.2011      2.00000
    162     -15.1952      2.00000
    163     -15.1886      2.00000
    164     -15.1751      2.00000
    165     -15.1713      2.00000
    166     -15.1645      2.00000
    167     -15.1612      2.00000
    168     -15.1323      2.00000
    169     -15.1111      2.00000
    170     -15.0924      2.00000
    171     -15.0828      2.00000
    172     -15.0684      2.00000
    173     -15.0472      2.00000
    174     -15.0421      2.00000
    175     -15.0243      2.00000
    176     -15.0071      2.00000
    177     -14.9967      2.00000
    178     -14.9827      2.00000
    179     -14.9768      2.00000
    180     -14.9577      2.00000
    181     -14.9342      2.00000
    182     -14.9214      2.00000
    183     -14.9132      2.00000
    184     -14.8898      2.00000
    185     -14.8861      2.00000
    186     -14.8641      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8263      2.00000
    190     -14.8203      2.00000
    191     -14.7903      2.00000
    192     -14.7666      2.00000
    193     -14.7553      2.00000
    194     -14.7405      2.00000
    195     -14.7246      2.00000
    196     -14.5570      2.00000
    197     -14.5278      2.00000
    198     -14.4522      2.00000
    199      -6.5141      2.00000
    200      -5.4324      2.00000
    201      -5.3327      2.00000
    202      -5.2421      2.00000
    203      -5.0824      2.00000
    204      -5.0783      2.00000
    205      -4.9862      2.00000
    206      -4.9731      2.00000
    207      -4.9655      2.00000
    208      -4.9331      2.00000
    209      -4.8779      2.00000
    210      -4.7985      2.00000
    211      -4.7917      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6600      2.00000
    216      -4.5997      2.00000
    217      -4.5347      2.00000
    218      -3.6548      2.00000
    219      -3.4372      2.00000
    220      -3.3952      2.00000
    221      -3.2743      2.00000
    222      -3.2393      2.00000
    223      -3.1620      2.00000
    224      -3.1058      2.00000
    225      -3.1018      2.00000
    226      -3.0810      2.00000
    227      -3.0782      2.00000
    228      -3.0125      2.00000
    229      -2.9952      2.00000
    230      -2.9776      2.00000
    231      -2.9568      2.00000
    232      -2.9242      2.00000
    233      -2.9163      2.00000
    234      -2.9025      2.00000
    235      -2.8672      2.00000
    236      -2.8276      2.00000
    237      -2.8137      2.00000
    238      -2.7808      2.00000
    239      -2.7603      2.00000
    240      -2.7465      2.00000
    241      -2.7449      2.00000
    242      -2.7227      2.00000
    243      -2.7135      2.00000
    244      -2.7049      2.00000
    245      -2.6947      2.00000
    246      -2.6684      2.00000
    247      -2.6600      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5803      2.00000
    252      -2.5624      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5110      2.00000
    256      -2.4882      2.00000
    257      -2.4769      2.00000
    258      -2.4404      2.00000
    259      -2.4160      2.00000
    260      -2.3984      2.00000
    261      -2.3846      2.00000
    262      -2.3740      2.00000
    263      -2.3391      2.00000
    264      -2.3357      2.00000
    265      -2.2969      2.00000
    266      -2.2822      2.00000
    267      -2.2518      2.00000
    268      -2.2206      2.00000
    269      -2.2018      2.00000
    270      -2.1834      2.00000
    271      -2.1809      2.00000
    272      -2.1466      2.00000
    273      -2.1186      2.00000
    274      -2.0787      2.00000
    275      -2.0170      2.00000
    276      -1.9444      2.00000
    277      -1.6227      2.00000
    278      -1.5130      2.00000
    279      -1.2286      2.00000
    280      -1.1333      2.00000
    281      -1.0917      2.00000
    282      -1.0392      2.00000
    283      -0.9775      2.00000
    284      -0.9657      2.00000
    285      -0.9538      2.00000
    286      -0.9098      2.00000
    287      -0.8696      2.00000
    288      -0.8232      2.00000
    289      -0.8031      2.00000
    290      -0.7882      2.00000
    291      -0.7666      2.00000
    292      -0.7608      2.00000
    293      -0.7225      2.00000
    294      -0.7139      2.00000
    295      -0.6936      2.00000
    296      -0.6820      2.00000
    297      -0.6750      2.00000
    298      -0.6494      2.00000
    299      -0.6288      2.00000
    300      -0.6239      2.00000
    301      -0.6094      2.00000
    302      -0.5567      2.00000
    303      -0.5502      2.00000
    304      -0.5348      2.00000
    305      -0.5197      2.00000
    306      -0.4910      2.00000
    307      -0.4697      2.00000
    308      -0.4587      2.00000
    309      -0.4475      2.00000
    310      -0.4242      2.00000
    311      -0.3817      2.00000
    312      -0.3804      2.00000
    313      -0.3761      2.00000
    314      -0.3592      2.00000
    315      -0.3486      2.00000
    316      -0.3215      2.00000
    317      -0.3106      2.00000
    318      -0.2965      2.00000
    319      -0.2880      2.00000
    320      -0.2763      2.00000
    321      -0.2651      2.00000
    322      -0.2505      2.00000
    323      -0.2397      2.00000
    324      -0.2253      2.00000
    325      -0.2152      2.00000
    326      -0.2081      2.00000
    327      -0.1788      2.00000
    328      -0.1654      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1233      2.00000
    332      -0.1116      2.00000
    333      -0.0870      2.00000
    334      -0.0629      2.00000
    335      -0.0609      2.00000
    336      -0.0123      2.00000
    337       0.0052      2.00000
    338       0.0103      2.00000
    339       0.0269      2.00000
    340       0.0484      2.00000
    341       0.0748      2.00000
    342       0.0813      2.00000
    343       0.0866      2.00000
    344       0.1187      2.00000
    345       0.1589      2.00000
    346       0.1675      2.00000
    347       0.1996      2.00000
    348       0.2131      2.00000
    349       0.2206      2.00000
    350       0.2408      2.00000
    351       0.2531      2.00000
    352       0.2793      2.00000
    353       0.3007      2.00000
    354       0.3357      2.00000
    355       0.3471      2.00000
    356       0.3846      2.00000
    357       0.4057      2.00000
    358       0.4233      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5274      2.00000
    363       0.5512      2.00000
    364       0.5570      2.00000
    365       0.6497      2.00000
    366       0.6533      2.00000
    367       0.6804      2.00000
    368       0.7063      2.00000
    369       0.7232      2.00000
    370       0.8074      2.00000
    371       0.8222      2.00000
    372       0.8695      2.00000
    373       0.9095      2.00000
    374       0.9192      2.00000
    375       0.9544      2.00000
    376       0.9966      2.00000
    377       1.0241      2.00000
    378       1.0465      2.00000
    379       1.0546      2.00000
    380       1.0756      2.00000
    381       1.0880      2.00000
    382       1.1057      2.00000
    383       1.1460      2.00000
    384       1.1716      2.00000
    385       1.1953      2.00000
    386       1.2076      2.00000
    387       1.2233      2.00000
    388       1.2405      2.00000
    389       1.2480      2.00000
    390       1.2561      2.00000
    391       1.2726      2.00000
    392       1.2816      2.00000
    393       1.2928      2.00000
    394       1.3260      2.00000
    395       1.3391      2.00000
    396       1.3488      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3962      2.00000
    400       1.4052      2.00000
    401       1.4168      2.00000
    402       1.4297      2.00000
    403       1.4333      2.00000
    404       1.4641      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5091      2.00000
    408       1.5139      2.00000
    409       1.5213      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5758      2.00000
    413       1.5987      2.00000
    414       1.6092      2.00000
    415       1.6168      2.00000
    416       1.6249      2.00000
    417       1.6461      2.00000
    418       1.6670      2.00000
    419       1.6920      2.00000
    420       1.6994      2.00000
    421       1.7152      2.00000
    422       1.7387      2.00000
    423       1.7668      2.00000
    424       1.7810      2.00000
    425       1.8054      2.00000
    426       1.8228      2.00000
    427       1.8396      2.00000
    428       1.8711      2.00000
    429       1.9338      2.00000
    430       1.9688      2.00000
    431       1.9917      2.00000
    432       2.0461      2.00000
    433       7.2160      0.00000
    434       7.9369      0.00000
    435       7.9930      0.00000
    436       8.0556      0.00000
    437       8.1248      0.00000
    438       8.1389      0.00000
    439       8.2759      0.00000
    440       8.3354      0.00000
    441       8.4063      0.00000
    442       8.4696      0.00000
    443       8.4841      0.00000
    444       8.5117      0.00000
    445       8.5630      0.00000
    446       8.5980      0.00000
    447       8.6105      0.00000
    448       8.6378      0.00000
    449       8.6655      0.00000
    450       8.6965      0.00000
    451       8.7156      0.00000
    452       8.7382      0.00000
    453       8.7713      0.00000
    454       8.7958      0.00000
    455       8.8254      0.00000
    456       8.8434      0.00000
    457       8.8533      0.00000
    458       8.8776      0.00000
    459       8.8996      0.00000
    460       8.9412      0.00000
    461       8.9582      0.00000
    462       8.9722      0.00000
    463       8.9958      0.00000
    464       9.0158      0.00000
    465       9.0299      0.00000
    466       9.0455      0.00000
    467       9.0546      0.00000
    468       9.0990      0.00000
    469       9.1155      0.00000
    470       9.1412      0.00000
    471       9.1537      0.00000
    472       9.1646      0.00000
    473       9.1860      0.00000
    474       9.1999      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2372      0.00000
    478       9.2419      0.00000
    479       9.2572      0.00000
    480       9.2649      0.00000
    481       9.2946      0.00000
    482       9.3122      0.00000
    483       9.3362      0.00000
    484       9.3444      0.00000
    485       9.3568      0.00000
    486       9.3675      0.00000
    487       9.3759      0.00000
    488       9.3862      0.00000
    489       9.4035      0.00000
    490       9.4090      0.00000
    491       9.4339      0.00000
    492       9.4377      0.00000
    493       9.4646      0.00000
    494       9.4776      0.00000
    495       9.4901      0.00000
    496       9.5214      0.00000
    497       9.5377      0.00000
    498       9.5517      0.00000
    499       9.5671      0.00000
    500       9.5746      0.00000
    501       9.5862      0.00000
    502       9.5978      0.00000
    503       9.6035      0.00000
    504       9.6143      0.00000
    505       9.6259      0.00000
    506       9.6487      0.00000
    507       9.6591      0.00000
    508       9.6623      0.00000
    509       9.6850      0.00000
    510       9.7003      0.00000
    511       9.7070      0.00000
    512       9.7170      0.00000
    513       9.7221      0.00000
    514       9.7398      0.00000
    515       9.7643      0.00000
    516       9.7801      0.00000
    517       9.7952      0.00000
    518       9.8074      0.00000
    519       9.8255      0.00000
    520       9.8522      0.00000
    521       9.8628      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.069   0.024
  0.073   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.47638-16753.08059-15823.95501     3.99756     2.77262   -50.94535
  Hartree  5565.89560  5665.62875  6098.44678     3.69965     3.41705   -26.08005
  E(xc)   -4054.10083 -4053.41183 -4049.04789     0.14130    -0.23874    -0.09856
  Local   -1894.33524 -2177.71722 -3464.76698    -4.20930   -11.05871    72.26029
  n-local -2183.78782 -2182.86666 -2200.12528     0.09185     1.11111    -0.88905
  augment  1164.28015  1163.48487  1164.38298    -0.26018     0.13365     0.46506
  Kinetic 15142.17900 15124.35824 15062.26916    -5.69497     2.48674     5.18577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.44203   -49.70095   -48.89276    -2.23408    -1.37628    -0.10189
  in kB     -47.37016   -48.60122   -47.81091    -2.18464    -1.34583    -0.09963
  external pressure =      -47.93 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.962E+01 0.265E+02   -.820E-03 -.695E-03 -.754E-07
   0.977E+02 0.578E+01 0.984E+02   -.117E+03 0.268E+01 -.125E+03   0.197E+02 -.845E+01 0.267E+02   0.772E-03 0.804E-03 -.400E-03
   0.107E+03 0.731E+01 0.916E+02   -.125E+03 0.300E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.599E-03 0.465E-03 0.337E-03
   -.890E+02 0.380E+01 -.989E+02   0.105E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.166E-03 -.192E-03 -.186E-03
   -.113E+03 0.341E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   0.312E-03 0.440E-03 0.264E-03
   -.905E+02 -.595E+00 -.996E+02   0.108E+03 -.100E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.150E-03 -.568E-03 -.114E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.967E+00 0.200E+02 0.265E+02   -.790E-04 -.420E-03 -.107E-03
   -.543E+02 0.757E+02 0.999E+02   0.574E+02 -.962E+02 -.127E+03   -.303E+01 0.205E+02 0.273E+02   -.877E-03 0.449E-03 -.737E-03
   -.656E+02 0.895E+02 0.846E+02   0.664E+02 -.110E+03 -.110E+03   -.809E+00 0.201E+02 0.250E+02   0.119E-02 -.500E-04 0.498E-03
   0.402E+02 -.743E+02 -.101E+03   -.392E+02 0.939E+02 0.128E+03   -.101E+01 -.196E+02 -.266E+02   -.457E-03 0.754E-04 -.374E-03
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.354E+01 -.207E+02 -.274E+02   -.663E-03 -.139E-03 0.191E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.940E+02 0.128E+03   -.300E+00 -.197E+02 -.275E+02   -.640E-03 -.372E-03 -.348E-03
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.968E+01 0.270E+02   -.147E-03 -.891E-03 -.398E-03
   -.366E+02 -.836E+02 0.997E+02   0.533E+02 0.931E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   0.207E-04 0.137E-02 -.297E-04
   -.438E+02 -.918E+02 0.105E+03   0.603E+02 0.996E+02 -.132E+03   -.165E+02 -.784E+01 0.267E+02   -.244E-03 -.103E-02 -.120E-03
   0.417E+02 0.701E+02 -.103E+03   -.588E+02 -.777E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   -.419E-04 -.352E-03 -.152E-03
   0.560E+02 0.715E+02 -.969E+02   -.738E+02 -.776E+02 0.126E+03   0.178E+02 0.604E+01 -.291E+02   0.220E-02 0.339E-02 0.180E-02
   0.411E+02 0.755E+02 -.101E+03   -.584E+02 -.838E+02 0.129E+03   0.172E+02 0.828E+01 -.279E+02   -.153E-03 0.487E-03 0.269E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.364E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   -.284E-03 -.550E-03 -.459E-05
   -.994E+02 -.150E+01 0.997E+02   0.115E+03 -.802E+01 -.129E+03   -.160E+02 0.952E+01 0.288E+02   -.301E-03 0.339E-03 0.307E-04
   -.908E+02 -.185E+01 0.104E+03   0.107E+03 -.775E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.884E-03 -.339E-03 -.462E-03
   0.854E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.160E-03 -.503E-03 0.652E-04
   0.913E+02 0.206E+01 -.921E+02   -.106E+03 0.853E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.401E-03 0.376E-03 -.304E-03
   0.841E+02 0.698E+01 -.101E+03   -.100E+03 0.284E+01 0.130E+03   0.160E+02 -.982E+01 -.283E+02   0.460E-03 0.427E-04 -.354E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.108E+00 -.199E+02 0.272E+02   -.576E-03 -.211E-03 0.208E-03
   0.577E+02 -.835E+02 0.997E+02   -.577E+02 0.103E+03 -.128E+03   0.328E-01 -.196E+02 0.283E+02   0.272E-03 -.637E-05 -.126E-03
   0.500E+02 -.791E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.274E+00 -.196E+02 0.265E+02   0.479E-03 -.156E-03 -.489E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.423E-03 -.278E-03 0.233E-03
   -.529E+02 0.814E+02 -.838E+02   0.501E+02 -.101E+03 0.109E+03   0.278E+01 0.197E+02 -.253E+02   0.446E-03 -.293E-03 -.282E-03
   -.504E+02 0.777E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.845E+00 0.201E+02 -.280E+02   -.424E-03 -.335E-03 -.121E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.176E-03 0.184E-03 -.826E-04
   0.534E+02 0.644E+02 0.110E+03   -.687E+02 -.740E+02 -.136E+03   0.153E+02 0.960E+01 0.260E+02   0.359E-03 0.121E-04 0.182E-02
   0.476E+02 0.821E+02 0.979E+02   -.649E+02 -.928E+02 -.124E+03   0.174E+02 0.107E+02 0.257E+02   -.539E-05 -.169E-02 0.134E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.951E+01 -.268E+02   -.180E-03 -.833E-04 -.110E-03
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.224E-03 0.245E-03 -.150E-03
   -.425E+02 -.855E+02 -.981E+02   0.600E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.210E-03 0.228E-02 -.109E-02
   -.638E+02 -.239E+02 -.234E+01   0.896E+02 0.430E+02 0.280E+01   -.258E+02 -.192E+02 -.468E+00   -.162E-03 -.117E-03 0.172E-03
   -.732E+02 -.266E+02 -.129E+02   0.992E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.698E-03 -.405E-03 -.471E-03
   -.619E+02 -.251E+02 -.136E+01   0.879E+02 0.443E+02 0.207E+01   -.260E+02 -.192E+02 -.713E+00   -.124E-03 -.363E-03 0.780E-03
   0.620E+02 0.240E+02 0.237E+01   -.877E+02 -.430E+02 -.296E+01   0.258E+02 0.190E+02 0.586E+00   0.173E-03 0.555E-04 0.431E-04
   0.743E+02 0.183E+02 0.414E+00   -.977E+02 -.403E+02 -.871E+00   0.234E+02 0.220E+02 0.456E+00   0.129E-02 -.123E-02 0.395E-04
   0.656E+02 0.227E+02 0.452E+01   -.914E+02 -.418E+02 -.475E+01   0.257E+02 0.190E+02 0.230E+00   -.333E-03 -.304E-03 -.838E-03
   0.524E+02 -.419E+02 -.186E+01   -.819E+02 0.546E+02 0.204E+01   0.295E+02 -.127E+02 -.188E+00   -.385E-03 -.479E-03 -.922E-04
   0.537E+02 -.370E+02 -.505E+01   -.832E+02 0.504E+02 0.488E+01   0.295E+02 -.135E+02 0.172E+00   -.291E-03 -.327E-03 -.348E-03
   0.507E+02 -.524E+02 -.247E-01   -.799E+02 0.652E+02 0.687E+00   0.293E+02 -.129E+02 -.662E+00   0.438E-03 0.233E-03 0.270E-04
   -.526E+02 0.452E+02 0.115E+01   0.819E+02 -.579E+02 -.138E+01   -.294E+02 0.127E+02 0.234E+00   -.341E-03 -.210E-03 -.130E-03
   -.578E+02 0.249E+02 0.757E+01   0.885E+02 -.367E+02 -.827E+01   -.306E+02 0.118E+02 0.695E+00   0.689E-03 0.845E-03 0.464E-03
   -.526E+02 0.416E+02 0.356E+01   0.820E+02 -.544E+02 -.358E+01   -.294E+02 0.128E+02 0.173E-01   0.101E-03 -.650E-03 -.533E-04
   0.114E+02 0.667E+02 0.443E+01   -.764E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.408E+00   -.506E-03 -.655E-03 -.199E-04
   0.126E+02 0.708E+02 0.458E+01   -.844E+01 -.103E+03 -.545E+01   -.417E+01 0.317E+02 0.868E+00   -.574E-03 -.154E-03 -.413E-03
   0.913E+01 0.709E+02 0.128E+02   -.550E+01 -.103E+03 -.136E+02   -.363E+01 0.321E+02 0.767E+00   -.724E-03 0.251E-03 -.261E-03
   -.980E+01 -.688E+02 -.656E+01   0.631E+01 0.101E+03 0.720E+01   0.349E+01 -.320E+02 -.637E+00   -.515E-03 -.658E-03 -.216E-03
   0.157E+02 -.550E+02 -.570E+01   -.233E+02 0.862E+02 0.597E+01   0.758E+01 -.312E+02 -.269E+00   0.160E-03 0.450E-03 0.315E-03
   -.115E+02 -.657E+02 -.434E+01   0.778E+01 0.975E+02 0.521E+01   0.370E+01 -.318E+02 -.861E+00   -.262E-03 -.619E-04 -.448E-04
   -.860E+02 0.132E+02 0.658E+01   0.115E+03 0.154E+01 -.777E+01   -.285E+02 -.148E+02 0.118E+01   -.374E-03 -.546E-03 -.287E-03
   -.846E+02 0.907E+01 0.163E+02   0.113E+03 0.620E+01 -.192E+02   -.283E+02 -.153E+02 0.287E+01   0.127E-03 -.175E-03 0.162E-03
   -.877E+02 0.176E+02 0.744E+01   0.116E+03 -.280E+01 -.832E+01   -.285E+02 -.148E+02 0.885E+00   0.896E-05 -.175E-03 -.389E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.128E+00   -.232E-03 -.551E-03 0.360E-04
   0.677E+02 0.102E+02 -.221E+02   -.940E+02 -.270E+02 0.247E+02   0.263E+02 0.168E+02 -.253E+01   -.260E-04 0.330E-03 0.464E-03
   0.854E+02 -.122E+02 0.323E+00   -.114E+03 -.254E+01 -.146E+00   0.285E+02 0.148E+02 -.175E+00   -.381E-03 -.262E-03 0.185E-03
   0.316E+02 -.811E+02 0.501E+01   -.586E+02 0.984E+02 -.605E+01   0.270E+02 -.173E+02 0.104E+01   -.320E-03 -.246E-03 -.103E-03
   0.306E+02 -.804E+02 0.658E+01   -.578E+02 0.977E+02 -.884E+01   0.272E+02 -.174E+02 0.226E+01   0.328E-03 0.734E-04 0.209E-03
   0.326E+02 -.867E+02 0.435E+01   -.599E+02 0.104E+03 -.498E+01   0.273E+02 -.174E+02 0.627E+00   0.266E-03 -.228E-03 -.730E-04
   -.329E+02 0.817E+02 -.258E+01   0.600E+02 -.991E+02 0.220E+01   -.271E+02 0.174E+02 0.381E+00   -.119E-03 -.489E-04 0.453E-04
   -.566E+02 0.515E+02 -.156E+01   0.849E+02 -.648E+02 0.254E+01   -.283E+02 0.134E+02 -.982E+00   0.438E-03 0.622E-04 0.242E-03
   -.324E+02 0.801E+02 0.996E+00   0.594E+02 -.974E+02 -.947E+00   -.271E+02 0.172E+02 -.496E-01   -.246E-03 -.287E-03 -.263E-03
   0.546E+02 0.675E+02 -.358E+01   -.560E+02 -.995E+02 0.380E+01   0.140E+01 0.320E+02 -.221E+00   -.155E-03 -.374E-03 0.216E-03
   0.630E+02 0.684E+02 -.815E+01   -.652E+02 -.101E+03 0.816E+01   0.215E+01 0.321E+02 -.555E-02   0.360E-03 -.608E-04 -.655E-03
   0.518E+02 0.639E+02 -.135E+02   -.530E+02 -.958E+02 0.160E+02   0.121E+01 0.319E+02 -.246E+01   0.182E-03 0.357E-03 0.142E-02
   -.521E+02 -.671E+02 0.885E+01   0.535E+02 0.992E+02 -.109E+02   -.133E+01 -.320E+02 0.203E+01   -.955E-04 -.609E-04 0.146E-03
   -.403E+02 -.663E+02 0.276E+02   0.407E+02 0.983E+02 -.336E+02   -.330E+00 -.320E+02 0.597E+01   0.703E-03 0.388E-03 -.899E-03
   -.547E+02 -.686E+02 0.118E+02   0.561E+02 0.101E+03 -.134E+02   -.143E+01 -.321E+02 0.153E+01   0.869E-06 -.451E-03 -.121E-02
   -.492E-02 0.114E+00 0.308E+02   0.170E+00 0.412E+00 -.637E+02   -.166E+00 -.527E+00 0.329E+02   -.195E-03 -.318E-03 -.782E-04
   -.209E+01 -.282E+00 0.197E+02   0.345E+01 0.364E+01 -.527E+02   -.136E+01 -.336E+01 0.330E+02   0.788E-03 0.121E-02 -.304E-03
   0.237E+01 0.250E+01 0.514E+02   -.213E+01 -.165E+01 -.843E+02   -.236E+00 -.851E+00 0.329E+02   0.336E-03 0.391E-03 -.277E-02
   -.406E+00 0.281E+00 0.276E+02   0.732E+00 0.386E+00 -.605E+02   -.327E+00 -.667E+00 0.329E+02   -.483E-04 0.928E-04 -.678E-03
   0.391E+02 0.893E+02 0.230E+01   -.495E+02 -.118E+03 -.247E+02   0.103E+02 0.284E+02 0.224E+02   0.106E-03 0.109E-02 0.357E-02
   0.483E+00 -.135E+00 0.354E+02   -.332E+00 0.845E+00 -.683E+02   -.152E+00 -.712E+00 0.329E+02   -.141E-03 -.301E-03 0.187E-03
   0.107E+03 0.470E+02 0.406E+01   -.105E+03 -.478E+02 -.395E+01   -.191E+01 0.805E+00 -.106E+00   -.789E-05 -.136E-03 0.889E-04
   0.101E+03 0.345E+02 -.283E+02   -.989E+02 -.355E+02 0.269E+02   -.185E+01 0.101E+01 0.141E+01   0.254E-03 0.314E-03 -.377E-03
   0.115E+03 0.552E+02 0.197E+02   -.113E+03 -.559E+02 -.188E+02   -.185E+01 0.699E+00 -.883E+00   -.202E-03 -.241E-03 -.248E-03
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.443E+01   0.200E+01 -.754E+00 0.438E+00   0.109E-03 0.659E-04 -.125E-03
   -.123E+03 -.808E+02 -.906E+01   0.120E+03 0.796E+02 0.894E+01   0.317E+01 0.121E+01 0.117E+00   0.101E-03 0.117E-03 0.826E-03
   -.107E+03 -.452E+02 0.175E+02   0.105E+03 0.460E+02 -.170E+02   0.198E+01 -.806E+00 -.554E+00   0.184E-04 -.151E-03 -.401E-03
   -.961E+02 0.689E+02 0.460E+01   0.958E+02 -.669E+02 -.457E+01   0.334E+00 -.207E+01 -.282E-01   0.101E-03 -.103E-03 0.557E-04
   -.972E+02 0.675E+02 -.146E+02   0.969E+02 -.656E+02 0.137E+02   0.280E+00 -.188E+01 0.868E+00   0.170E-03 0.289E-03 -.685E-03
   -.977E+02 0.771E+02 0.263E+02   0.975E+02 -.751E+02 -.256E+02   0.144E+00 -.204E+01 -.710E+00   0.590E-03 0.153E-03 0.103E-04
   0.922E+02 -.699E+02 -.259E+01   -.919E+02 0.678E+02 0.238E+01   -.302E+00 0.212E+01 0.215E+00   -.211E-04 0.118E-04 -.583E-04
   0.108E+03 -.376E+02 -.318E+01   -.106E+03 0.358E+02 0.342E+01   -.220E+01 0.182E+01 -.247E+00   -.495E-03 0.418E-03 0.848E-03
   0.955E+02 -.695E+02 0.138E+02   -.952E+02 0.673E+02 -.132E+02   -.294E+00 0.212E+01 -.589E+00   0.799E-04 -.251E-04 -.331E-03
   -.117E+02 -.118E+03 0.607E+01   0.101E+02 0.116E+03 -.593E+01   0.162E+01 0.135E+01 -.141E+00   0.179E-04 -.481E-04 0.793E-04
   -.968E+01 -.118E+03 -.148E+02   0.824E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.573E+00   0.422E-04 0.214E-03 -.495E-03
   -.650E+01 -.119E+03 0.351E+02   0.491E+01 0.117E+03 -.340E+02   0.160E+01 0.122E+01 -.105E+01   -.524E-04 0.489E-03 -.217E-04
   0.129E+02 0.113E+03 -.473E+01   -.112E+02 -.112E+03 0.435E+01   -.164E+01 -.129E+01 0.386E+00   0.583E-04 0.185E-04 -.116E-03
   -.583E+02 0.105E+03 -.755E+01   0.570E+02 -.103E+03 0.736E+01   0.129E+01 -.253E+01 0.186E+00   -.998E-04 0.220E-03 0.817E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.445E+00   -.355E-05 0.271E-05 -.351E-03
   0.680E+01 0.548E+01 -.713E+02   -.660E+01 -.537E+01 0.707E+02   -.196E+00 -.108E+00 0.547E+00   -.706E-04 -.153E-03 -.558E-03
   -.431E+01 -.187E+02 -.292E+02   0.406E+01 0.182E+02 0.302E+02   0.246E+00 0.526E+00 -.990E+00   0.327E-03 -.472E-03 0.801E-03
   0.278E+01 -.160E+01 -.448E+02   -.274E+01 0.154E+01 0.453E+02   -.437E-01 0.522E-01 -.445E+00   -.975E-04 0.104E-04 -.183E-03
   -.361E+00 0.717E+01 0.363E+02   0.470E+00 -.702E+01 -.371E+02   -.108E+00 -.143E+00 0.837E+00   0.779E-04 -.219E-03 -.422E-03
   0.380E+00 -.298E+01 0.636E+02   -.760E+00 0.319E+01 -.627E+02   0.379E+00 -.207E+00 -.832E+00   -.189E-03 0.892E-04 0.644E-03
   -.233E+01 -.391E+00 0.586E+02   0.229E+01 0.402E+00 -.584E+02   0.433E-01 -.108E-01 -.156E+00   -.131E-03 0.175E-03 -.278E-03
   0.341E+01 -.123E+01 -.599E+02   -.333E+01 0.118E+01 0.597E+02   -.785E-01 0.395E-01 0.161E+00   -.893E-04 0.418E-04 0.241E-03
   0.122E+02 -.146E+02 -.618E+02   -.123E+02 0.144E+02 0.611E+02   0.187E+00 0.170E+00 0.716E+00   0.106E-03 -.115E-03 0.407E-04
   0.434E+01 -.435E+01 -.382E+02   -.431E+01 0.431E+01 0.390E+02   -.262E-01 0.319E-01 -.824E+00   0.171E-03 -.289E-03 -.190E-03
   -.298E+01 0.358E+01 0.444E+02   0.296E+01 -.353E+01 -.448E+02   0.239E-01 -.473E-01 0.434E+00   -.405E-04 0.493E-04 0.256E-03
   -.961E+00 0.218E+02 0.325E+02   0.126E+01 -.218E+02 -.334E+02   -.301E+00 -.704E-01 0.896E+00   -.429E-04 -.222E-03 -.439E-04
   -.564E+01 -.213E+01 0.690E+02   0.548E+01 0.211E+01 -.684E+02   0.160E+00 0.169E-01 -.543E+00   -.307E-03 0.171E-03 -.361E-03
   0.999E+01 0.415E+02 0.219E+01   -.110E+02 -.408E+02 -.201E+01   0.102E+01 -.747E+00 -.175E+00   -.263E-03 -.255E-03 0.182E-04
   0.130E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.452E+01   0.951E+00 -.682E+00 0.149E+00   -.621E-04 0.274E-03 -.281E-03
   0.836E+01 0.454E+02 0.362E+01   -.930E+01 -.447E+02 -.309E+01   0.948E+00 -.750E+00 -.529E+00   -.165E-03 0.359E-04 -.722E-04
   -.790E+01 -.424E+02 -.108E+01   0.888E+01 0.416E+02 0.892E+00   -.978E+00 0.806E+00 0.186E+00   -.185E-03 -.108E-03 -.901E-04
   -.170E+02 -.294E+02 -.699E+01   0.188E+02 0.284E+02 0.680E+01   -.183E+01 0.995E+00 0.184E+00   0.718E-04 0.199E-03 0.345E-03
   -.103E+02 -.405E+02 0.233E+01   0.114E+02 0.397E+02 -.194E+01   -.104E+01 0.799E+00 -.396E+00   -.193E-03 -.189E-03 -.164E-03
   -.410E+02 -.129E+02 0.164E+01   0.408E+02 0.116E+02 -.154E+01   0.163E+00 0.125E+01 -.920E-01   -.180E-03 -.155E-03 0.793E-04
   -.437E+02 -.175E+02 0.187E+01   0.434E+02 0.162E+02 -.237E+01   0.334E+00 0.134E+01 0.513E+00   0.265E-04 -.931E-04 -.284E-03
   -.438E+02 -.123E+02 0.729E+00   0.436E+02 0.112E+02 -.147E+00   0.250E+00 0.102E+01 -.580E+00   0.194E-03 -.106E-03 0.115E-03
   0.397E+02 0.132E+02 -.591E+00   -.395E+02 -.119E+02 0.617E+00   -.178E+00 -.127E+01 -.234E-01   -.229E-03 -.627E-04 -.693E-04
   0.452E+02 -.449E+01 -.162E+01   -.453E+02 0.656E+01 0.175E+01   0.930E-01 -.207E+01 -.137E+00   0.129E-03 -.167E-03 0.259E-03
   0.412E+02 0.130E+02 0.253E+01   -.410E+02 -.117E+02 -.212E+01   -.198E+00 -.135E+01 -.408E+00   -.595E-04 -.972E-04 -.350E-03
   0.312E+02 -.287E+02 -.335E-03   -.300E+02 0.293E+02 0.178E+00   -.114E+01 -.516E+00 -.175E+00   -.650E-04 -.244E-03 -.272E-04
   0.321E+02 -.293E+02 -.584E+01   -.313E+02 0.297E+02 0.551E+01   -.843E+00 -.399E+00 0.328E+00   0.698E-04 0.224E-04 -.289E-03
   0.286E+02 -.356E+02 0.215E+01   -.275E+02 0.361E+02 -.143E+01   -.114E+01 -.540E+00 -.717E+00   -.843E-05 0.226E-03 -.219E-05
   -.302E+02 0.280E+02 0.125E+01   0.290E+02 -.286E+02 -.143E+01   0.118E+01 0.541E+00 0.178E+00   -.167E-04 -.118E-03 -.166E-04
   -.157E+02 0.169E+02 0.127E+02   0.156E+02 -.170E+02 -.105E+02   0.116E+00 0.631E-01 -.222E+01   0.274E-03 0.381E-03 0.701E-03
   -.319E+02 0.277E+02 0.352E+01   0.307E+02 -.282E+02 -.313E+01   0.120E+01 0.445E+00 -.383E+00   -.473E-04 -.300E-03 -.209E-03
   0.582E+00 0.127E+01 -.748E+02   -.661E+00 -.141E+01 0.827E+02   0.792E-01 0.137E+00 -.786E+01   0.745E-05 0.106E-04 -.502E-04
   0.163E+01 -.742E+00 -.772E+02   -.137E+01 0.191E+01 0.852E+02   -.260E+00 -.118E+01 -.800E+01   0.727E-05 0.405E-04 0.149E-03
   0.205E+00 0.104E+01 -.749E+02   -.233E+00 -.119E+01 0.828E+02   0.268E-01 0.149E+00 -.785E+01   0.284E-05 -.115E-04 -.159E-05
   0.280E+00 0.921E+00 -.751E+02   -.318E+00 -.103E+01 0.830E+02   0.372E-01 0.111E+00 -.786E+01   -.241E-06 -.110E-04 0.217E-04
   -.782E+01 -.117E+02 0.229E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   0.128E-04 0.276E-04 0.216E-03
   0.642E+00 0.197E+01 -.739E+02   -.697E+00 -.222E+01 0.817E+02   0.563E-01 0.254E+00 -.783E+01   0.161E-04 0.163E-04 -.161E-03
   0.275E+01 0.732E+01 -.754E+02   -.309E+01 -.810E+01 0.832E+02   0.336E+00 0.794E+00 -.786E+01   0.494E-04 0.591E-04 -.503E-04
 -----------------------------------------------------------------------------------------------
   -.712E+01 -.149E+02 -.142E+03   0.167E-12 -.639E-13 0.711E-12   0.713E+01 0.148E+02 0.142E+03   -.120E-02 -.201E-02 -.330E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82740      0.69258      0.43168        -0.004187     -0.002384     -0.000829
      2.75299      0.65005      7.37314         0.000186      0.002495     -0.001730
      2.82880      0.68520     14.24540        -0.000604      0.002819     -0.002992
      1.89356      7.52655      6.37998        -0.001839      0.001471     -0.002800
      2.09975      7.58114     13.25246        -0.001014     -0.001416      0.002721
      1.90605      7.54334     20.20649         0.000954     -0.002943      0.000587
      7.56555      2.11690      0.44699        -0.000446     -0.003598     -0.002239
      7.64476      2.09417      7.38229        -0.002226     -0.000636     -0.005219
      7.50516      2.13303     14.28491         0.004112      0.000999      0.000832
     -2.70447      6.12319      6.36472        -0.001651     -0.001277     -0.002523
     -2.90589      6.21474     13.21693         0.000225      0.001708      0.001902
     -2.73622      6.13278     20.18952        -0.001959     -0.001382     -0.001269
      3.94293      5.43830      0.41207        -0.000492     -0.004076     -0.002099
      3.93499      5.38683      7.32683         0.001873      0.003178     -0.000827
      3.91417      5.31367     14.17666        -0.001595     -0.002700     -0.001546
      0.83025      2.92645      6.40953         0.000496     -0.001564      0.000912
      0.83783      2.92646     13.41269         0.006527      0.009496      0.002595
      0.83452      2.91278     20.23461        -0.000121      0.002070      0.001094
      1.91801      7.59946      3.88209        -0.001299     -0.000733     -0.000262
      1.93922      7.55351     10.76937         0.000000      0.002835      0.002559
      1.90149      7.58008     17.70377        -0.002714     -0.002111     -0.001081
      2.92913      0.72474      2.93303        -0.000809     -0.001555      0.000476
      3.00406      0.71837      9.87123        -0.000185      0.001348     -0.001490
      2.91513      0.67590     16.74742         0.003237     -0.001390     -0.004218
     -2.72956      6.15121      3.86358        -0.002301     -0.000926     -0.000677
     -2.74825      6.16482     10.73936         0.000613     -0.000189      0.002195
     -2.73271      6.14665     17.68725         0.002071      0.000425     -0.003123
      7.45104      2.15842      2.94526        -0.002194     -0.001866      0.000294
      7.37008      2.16140      9.86512         0.001163      0.001883     -0.004908
      7.44021      2.14564     16.78315         0.000551      0.000817     -0.001796
      0.82545      2.73593      3.91233         0.000585      0.001018      0.000943
      0.76467      2.43426     10.98112        -0.004777     -0.005361     -0.000074
      0.81346      2.77223     17.73996        -0.002207     -0.007616     -0.000718
      3.96092      5.43731      2.91434        -0.001524     -0.002158     -0.002837
      3.96734      5.38398      9.83400         0.001690      0.003140      0.000679
      3.95784      5.51407     16.68546         0.000291      0.007505     -0.004508
     -0.84397      4.03119      1.70323        -0.006061     -0.005203      0.000049
     -0.82031      3.99965      8.68931        -0.000864     -0.001838     -0.001017
     -0.87080      4.02690     15.54016         0.005662      0.004236      0.001762
      5.62549      4.25167      5.10258        -0.005997     -0.005242      0.000085
      5.69869      4.16541     11.98550         0.007325      0.001233     -0.000257
      5.61238      4.24998     18.92307        -0.000851     -0.000015     -0.002556
      1.71250      5.52912      1.67697         0.001306     -0.002962     -0.000941
      1.71368      5.53485      8.59745         0.003725     -0.000033     -0.000088
      1.70923      5.50971     15.47639        -0.002124      0.002002      0.000106
      3.06334      2.74293      5.14256         0.003581     -0.001996      0.000168
      3.05168      2.66430     12.08297        -0.006884      0.005278     -0.001420
      3.06365      2.73887     18.95502        -0.001986     -0.001272      0.001038
     -0.86000      6.99618      1.65413        -0.000965     -0.001281     -0.000607
     -0.83345      6.99548      8.55765        -0.001325      0.004437     -0.000614
     -0.87800      6.96036     15.44037        -0.000692     -0.002835     -0.002862
      5.65978      1.28804      5.16801        -0.002658      0.002139     -0.001040
      5.66000      1.24426     12.06635         0.000720      0.002566      0.000919
      5.64048      1.27368     18.98115         0.000606     -0.003738      0.001646
      5.03092      1.03427      1.61065        -0.002529     -0.001569     -0.001699
      5.01775      1.04679      8.44462         0.003076      0.002096      0.000281
      5.02648      0.99685     15.42829        -0.002474     -0.002843     -0.001751
     -0.25177      7.25553      5.12207        -0.000641     -0.001033     -0.000318
     -0.12957      7.17653     12.13745         0.001821      0.003577     -0.001503
     -0.25031      7.23653     18.95533        -0.003570     -0.002317      0.002058
      6.15039      3.84096      1.62660        -0.004070     -0.000517     -0.000528
      6.16744      3.84105      8.48183        -0.003052      0.003264     -0.000203
      6.12505      3.84805     15.48526         0.005090     -0.001739     -0.000332
     -1.36562      4.42827      5.09932        -0.005545      0.002227      0.000009
     -1.36038      4.55455     12.07215         0.005094      0.000764     -0.000269
     -1.37728      4.43470     18.93398        -0.000283     -0.001808     -0.000518
      3.15777      3.40843      1.67427        -0.000779     -0.006896      0.000935
      3.10565      3.38021      8.60722         0.002202      0.000547     -0.000197
      3.16001      3.39046     15.57915         0.001348      0.004152      0.005930
      1.61648      4.86012      5.04125         0.000879     -0.002587      0.001581
      1.58161      4.72642     11.83472         0.000358     -0.000626     -0.004833
      1.62878      4.86555     18.88198        -0.000743     -0.001849     -0.004744
      0.00440      0.00466      1.90382        -0.001268     -0.001712     -0.000908
      4.75441      8.24121      8.79755         0.001126      0.002322      0.009019
      4.77583      8.28430     15.70964         0.002238      0.001620     -0.017000
     -0.00325     -0.00994      5.36716        -0.000375      0.000474     -0.004571
      9.64114      0.25434     12.08988        -0.000339      0.006648      0.033573
      0.00001      0.00318     19.17000        -0.001228     -0.002101      0.002662
      1.19861      2.07281      1.67196        -0.001625     -0.001379      0.000450
      1.14941      2.03760      8.53254         0.001889      0.002151      0.000838
      1.21270      2.06137     15.58278         0.002422      0.002026      0.000972
      3.57371      6.19409      5.08606        -0.000671      0.000342     -0.000626
      3.54557      6.07132     12.00021         0.000431      0.002505     -0.000770
      3.58388      6.19817     18.94350        -0.000748     -0.001735     -0.000966
      7.16340      0.00268      1.66131        -0.001380     -0.002083     -0.000165
      7.14083     -0.00808      8.51962         0.001234      0.000007     -0.000138
      7.16920     -0.00550     15.53098         0.000423     -0.000152      0.000106
      2.38381      0.00123      5.09151        -0.000250     -0.001268      0.000062
      2.64396     -0.02326     12.03401        -0.001165      0.001641     -0.000747
      2.39331     -0.00423     18.96303        -0.001369     -0.000588     -0.000279
     -3.57977      6.20311      1.64890        -0.000817     -0.001350     -0.000696
     -3.58525      6.19031      8.49741         0.000671      0.002245      0.000266
      5.97169      6.21114     15.50209         0.001652     -0.000603     -0.001189
     -1.19871      2.06177      5.10350         0.000333      0.000528     -0.000754
      7.93705      2.29716     12.06139        -0.003977      0.001978     -0.000942
     -1.19624      2.07378     18.98019        -0.000772     -0.001906      0.000441
      0.02184      5.48373      6.82271         0.000253      0.000134     -0.000244
      0.05230      5.40072     13.81963         0.002654      0.001281     -0.001180
      0.01543      5.49000     20.69145        -0.000424     -0.003775      0.000254
      4.74937      2.81773      6.79066         0.000736     -0.000961     -0.000015
      4.72647      2.78346     13.80702        -0.000816      0.002656      0.000462
      4.76251      2.78449     20.66881        -0.000911     -0.000268     -0.001039
      4.79312      2.73242      3.38392        -0.000952     -0.002043     -0.000647
      4.75688      2.70552     10.24875         0.001045      0.001051      0.001054
      4.79852      2.70099     17.26590         0.001550     -0.003867     -0.000047
     -0.01581      5.55313      3.36478        -0.000199     -0.002091     -0.000070
     -0.01223      5.60424     10.25826         0.000418      0.002495     -0.001232
     -0.02054      5.54213     17.23391        -0.001429      0.002719      0.000265
      3.67740      0.25483      1.65617         0.000596     -0.003637      0.000270
      3.67852      0.24963      8.54763        -0.001547     -0.005890      0.003056
      3.67075      0.22161     15.47299         0.004246      0.007776      0.004298
      1.10656      8.02653      5.13474         0.001494     -0.007068      0.001373
      1.20141      7.99499     12.06021        -0.004301     -0.002693     -0.004767
      1.10408      8.01501     18.96793        -0.000069      0.003249      0.000410
      7.50157      3.05866      1.68047         0.007820      0.003573      0.003029
      7.50661      3.04997      8.59062         0.005696     -0.000012      0.007278
      7.47237      3.06188     15.53579        -0.008686     -0.004680      0.001947
     -2.71433      5.21658      5.10326         0.011096      0.003117      0.001883
     -2.75640      5.26820     12.00388        -0.004484     -0.002180     -0.006378
     -2.72865      5.21913     18.93787        -0.001587     -0.002928      0.000523
      3.15811      4.97095      1.67101        -0.002891      0.004465      0.002638
      3.14362      4.94287      8.58721        -0.003825      0.005362      0.000431
      3.15512      4.95027     15.49200         0.005215      0.000050      0.001092
      1.61670      3.29985      5.11951        -0.004842      0.003699     -0.001319
      1.59568      3.19144     12.09110         0.018659      0.008337      0.010933
      1.62108      3.30562     18.95714         0.003676     -0.002322      0.003553
     -4.78932      8.24459      6.34482         0.000200      0.001054      0.001876
      0.12978      0.42083     13.05613        -0.004035     -0.003712     -0.010528
     -0.00359     -0.01616     20.14888        -0.001749     -0.003587      0.000350
     -0.00037     -0.00978      2.88209        -0.001446     -0.002680      0.000544
      0.41641      1.13737     11.60249        -0.001564      0.000207      0.011365
      4.76853      8.25273     16.68893         0.001525     -0.000633      0.001769
      4.71279      8.14231      9.76747         0.003316      0.008543     -0.008119
 -----------------------------------------------------------------------------------
    total drift:                                0.004434     -0.010473      0.000661


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75355178 eV

  energy  without entropy=     -941.75355178  energy(sigma->0) =     -941.75355178
 
 d Force = 0.5768573E-03[ 0.490E-03, 0.664E-03]  d Energy = 0.5748478E-03 0.201E-05
 d Force =-0.1123370E-01[-0.102E-01,-0.123E-01]  d Ewald  =-0.1123446E-01 0.764E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.44203     -2.23408     -0.10189
     -2.23408    -49.70095     -1.37628
     -0.10189     -1.37628    -48.89276
  FORCES: max atom, RMS     0.034226    0.006300
  FORCE total and by dimension    0.072655    0.033573
  Stress total and by dimension   84.977107   49.700954
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.255E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8901
 eigenvalue spectrum of G is  1.4195  0.3606


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61488.21 KBytes
  max/ min on nodes  :       5769.49       4783.59

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.36: real time   11.41


----------------------------------------- Iteration  120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.65: real time    1.66
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.77

 eigenvalue-minimisations  :  4662
 total energy-change (2. order) :-0.3894958E-04  (-0.3854326E-03)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737468 magnetization 

 Broyden mixing:
  rms(total) = 0.27676E-02    rms(broyden)= 0.27620E-02
  rms(prec ) = 0.27928E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01521996
  -Hartree energ DENC   =    -17329.97600378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10791361
  PAW double counting   =    101792.54637729  -101788.76320511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72185345
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75359091 eV

  energy without entropy =     -941.75359091  energy(sigma->0) =     -941.75359091


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4170
 total energy-change (2. order) :-0.1132138E-04  (-0.1384256E-04)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737483 magnetization 

 Broyden mixing:
  rms(total) = 0.94340E-03    rms(broyden)= 0.94099E-03
  rms(prec ) = 0.99028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1039
  1.1039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01521996
  -Hartree energ DENC   =    -17329.98413415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10857345
  PAW double counting   =    101792.55754999  -101788.77437985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71439219
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75360223 eV

  energy without entropy =     -941.75360223  energy(sigma->0) =     -941.75360223


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.62: real time    0.62
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  3298
 total energy-change (2. order) : 0.2043889E-05  (-0.4694304E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737436 magnetization 

 Broyden mixing:
  rms(total) = 0.50036E-03    rms(broyden)= 0.49992E-03
  rms(prec ) = 0.52790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5454
  1.0107  2.0800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01521996
  -Hartree energ DENC   =    -17329.98533764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10875084
  PAW double counting   =    101792.66988811  -101788.88677834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71330368
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75360019 eV

  energy without entropy =     -941.75360019  energy(sigma->0) =     -941.75360019


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.51
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.87: real time    0.87

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.5034526E-06  (-0.2517057E-06)
 number of electron     864.0000025 magnetization 
 augmentation part      122.8737436 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01521996
  -Hartree energ DENC   =    -17329.98437562
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10878681
  PAW double counting   =    101792.81656761  -101789.03350823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71425078
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75359969 eV

  energy without entropy =     -941.75359969  energy(sigma->0) =     -941.75359969


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2354       2 -71.5236       3 -71.6040       4 -71.3372       5 -71.8464
       6 -71.2628       7 -71.2309       8 -71.4959       9 -71.6621      10 -71.3211
      11 -71.7919      12 -71.2459      13 -71.2338      14 -71.5248      15 -71.6299
      16 -71.3455      17 -71.8290      18 -71.2717      19 -71.2865      20 -71.8235
      21 -71.3474      22 -71.2071      23 -71.6017      24 -71.4724      25 -71.3040
      26 -71.8188      27 -71.3346      28 -71.2170      29 -71.6581      30 -71.5072
      31 -71.2890      32 -72.2983      33 -71.3597      34 -71.2026      35 -71.6033
      36 -71.4614      37 -71.4494      38 -71.8000      39 -71.7713      40 -71.5454
      41 -72.1141      42 -71.5348      43 -71.4416      44 -71.7514      45 -71.7882
      46 -71.5557      47 -72.0723      48 -71.5409      49 -71.4518      50 -71.7829
      51 -71.7541      52 -71.5323      53 -72.1422      54 -71.5433      55 -71.4279
      56 -71.7447      57 -71.7366      58 -71.5085      59 -72.1725      60 -71.5133
      61 -71.4263      62 -71.7435      63 -71.7440      64 -71.5129      65 -72.1353
      66 -71.5018      67 -71.4245      68 -71.7637      69 -71.7490      70 -71.5233
      71 -72.1541      72 -71.5154      73 -70.9001      74 -71.2887      75 -71.2015
      76 -70.9971      77 -73.8271      78 -70.9706      79 -44.2964      80 -44.7696
      81 -44.5174      82 -44.4131      83 -45.2996      84 -44.4161      85 -44.3096
      86 -44.5964      87 -44.6105      88 -44.4045      89 -45.0079      90 -44.3762
      91 -44.3068      92 -44.5944      93 -44.6230      94 -44.3904      95 -45.1445
      96 -44.3701      97 -44.8462      98 -45.0302      99 -44.6467     100 -44.6988
     101 -45.0320     102 -44.5734     103 -44.6608     104 -45.1035     105 -44.7791
     106 -44.5650     107 -44.9697     108 -44.7404     109 -86.2653     110 -86.5945
     111 -86.5776     112 -86.3532     113 -86.9214     114 -86.3505     115 -86.2669
     116 -86.6085     117 -86.5977     118 -86.3544     119 -86.8879     120 -86.3418
     121 -86.2616     122 -86.5973     123 -86.5931     124 -86.3645     125 -87.0203
     126 -86.3561     127 -35.7335     128 -37.7356     129 -35.6793     130 -35.6266
     131 -36.4017     132 -35.8983     133 -36.1037
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1478      2.00000
      7     -36.0967      2.00000
      8     -35.9537      2.00000
      9     -35.8950      2.00000
     10     -35.8877      2.00000
     11     -35.8583      2.00000
     12     -35.8249      2.00000
     13     -35.7705      2.00000
     14     -35.7586      2.00000
     15     -35.7467      2.00000
     16     -35.7360      2.00000
     17     -35.7241      2.00000
     18     -35.7216      2.00000
     19     -35.6920      2.00000
     20     -35.6846      2.00000
     21     -35.6521      2.00000
     22     -35.5388      2.00000
     23     -35.5373      2.00000
     24     -35.5278      2.00000
     25     -35.5146      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.7875      2.00000
     32     -18.6428      2.00000
     33     -18.6131      2.00000
     34     -18.4039      2.00000
     35     -18.3525      2.00000
     36     -18.3156      2.00000
     37     -18.3041      2.00000
     38     -18.2825      2.00000
     39     -18.2387      2.00000
     40     -18.2251      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0213      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8837      2.00000
     49     -17.8825      2.00000
     50     -17.7013      2.00000
     51     -17.6135      2.00000
     52     -17.5693      2.00000
     53     -17.5328      2.00000
     54     -17.4997      2.00000
     55     -17.4596      2.00000
     56     -17.4363      2.00000
     57     -17.4185      2.00000
     58     -17.3645      2.00000
     59     -17.3537      2.00000
     60     -17.3456      2.00000
     61     -17.2990      2.00000
     62     -17.2887      2.00000
     63     -17.2798      2.00000
     64     -17.2634      2.00000
     65     -17.2298      2.00000
     66     -17.1950      2.00000
     67     -17.1890      2.00000
     68     -17.1821      2.00000
     69     -17.1752      2.00000
     70     -17.1685      2.00000
     71     -17.1537      2.00000
     72     -17.1324      2.00000
     73     -17.1076      2.00000
     74     -17.0968      2.00000
     75     -17.0756      2.00000
     76     -17.0595      2.00000
     77     -17.0566      2.00000
     78     -17.0502      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0080      2.00000
     82     -17.0039      2.00000
     83     -16.9991      2.00000
     84     -16.9915      2.00000
     85     -16.9736      2.00000
     86     -16.9679      2.00000
     87     -16.9520      2.00000
     88     -16.9501      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9095      2.00000
     92     -16.9019      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8812      2.00000
     96     -16.8780      2.00000
     97     -16.8638      2.00000
     98     -16.8475      2.00000
     99     -16.8345      2.00000
    100     -16.8267      2.00000
    101     -16.8231      2.00000
    102     -16.8203      2.00000
    103     -16.8173      2.00000
    104     -16.7884      2.00000
    105     -16.7764      2.00000
    106     -16.7698      2.00000
    107     -16.7627      2.00000
    108     -16.7578      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7218      2.00000
    112     -16.7079      2.00000
    113     -16.6924      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6626      2.00000
    120     -16.6533      2.00000
    121     -16.6360      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5729      2.00000
    126     -16.5641      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5490      2.00000
    130     -16.5397      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4576      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3419      2.00000
    139     -16.3408      2.00000
    140     -15.8850      2.00000
    141     -15.7444      2.00000
    142     -15.7382      2.00000
    143     -15.7141      2.00000
    144     -15.5899      2.00000
    145     -15.5698      2.00000
    146     -15.5323      2.00000
    147     -15.4663      2.00000
    148     -15.4343      2.00000
    149     -15.4070      2.00000
    150     -15.3865      2.00000
    151     -15.3769      2.00000
    152     -15.3681      2.00000
    153     -15.3648      2.00000
    154     -15.3502      2.00000
    155     -15.3060      2.00000
    156     -15.2732      2.00000
    157     -15.2687      2.00000
    158     -15.2261      2.00000
    159     -15.2171      2.00000
    160     -15.2105      2.00000
    161     -15.2026      2.00000
    162     -15.1918      2.00000
    163     -15.1808      2.00000
    164     -15.1759      2.00000
    165     -15.1573      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1311      2.00000
    169     -15.1270      2.00000
    170     -15.0929      2.00000
    171     -15.0838      2.00000
    172     -15.0693      2.00000
    173     -15.0582      2.00000
    174     -15.0563      2.00000
    175     -15.0256      2.00000
    176     -14.9787      2.00000
    177     -14.9721      2.00000
    178     -14.9681      2.00000
    179     -14.9576      2.00000
    180     -14.9521      2.00000
    181     -14.9477      2.00000
    182     -14.9347      2.00000
    183     -14.9312      2.00000
    184     -14.9261      2.00000
    185     -14.8912      2.00000
    186     -14.8538      2.00000
    187     -14.8485      2.00000
    188     -14.8386      2.00000
    189     -14.8350      2.00000
    190     -14.8337      2.00000
    191     -14.8124      2.00000
    192     -14.7569      2.00000
    193     -14.7541      2.00000
    194     -14.7474      2.00000
    195     -14.7423      2.00000
    196     -14.5692      2.00000
    197     -14.5389      2.00000
    198     -14.4486      2.00000
    199      -6.5144      2.00000
    200      -5.5325      2.00000
    201      -5.2646      2.00000
    202      -5.2260      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9541      2.00000
    207      -4.9394      2.00000
    208      -4.9249      2.00000
    209      -4.9142      2.00000
    210      -4.8146      2.00000
    211      -4.7350      2.00000
    212      -4.7286      2.00000
    213      -4.6805      2.00000
    214      -4.6715      2.00000
    215      -4.6425      2.00000
    216      -4.5868      2.00000
    217      -4.5864      2.00000
    218      -3.5769      2.00000
    219      -3.3852      2.00000
    220      -3.3306      2.00000
    221      -3.2345      2.00000
    222      -3.1858      2.00000
    223      -3.0918      2.00000
    224      -3.0856      2.00000
    225      -3.0662      2.00000
    226      -3.0439      2.00000
    227      -3.0238      2.00000
    228      -3.0165      2.00000
    229      -2.9824      2.00000
    230      -2.9317      2.00000
    231      -2.9189      2.00000
    232      -2.8919      2.00000
    233      -2.8754      2.00000
    234      -2.8417      2.00000
    235      -2.8309      2.00000
    236      -2.8289      2.00000
    237      -2.8142      2.00000
    238      -2.8116      2.00000
    239      -2.7897      2.00000
    240      -2.7642      2.00000
    241      -2.7490      2.00000
    242      -2.7447      2.00000
    243      -2.7244      2.00000
    244      -2.7124      2.00000
    245      -2.6624      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6208      2.00000
    250      -2.6136      2.00000
    251      -2.5991      2.00000
    252      -2.5582      2.00000
    253      -2.5496      2.00000
    254      -2.5289      2.00000
    255      -2.5266      2.00000
    256      -2.5206      2.00000
    257      -2.4710      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3552      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3185      2.00000
    267      -2.2946      2.00000
    268      -2.2931      2.00000
    269      -2.2900      2.00000
    270      -2.2131      2.00000
    271      -2.1928      2.00000
    272      -2.1904      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0869      2.00000
    276      -1.9416      2.00000
    277      -1.6290      2.00000
    278      -1.4518      2.00000
    279      -1.3576      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0550      2.00000
    283      -1.0434      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8953      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8252      2.00000
    291      -0.8000      2.00000
    292      -0.7479      2.00000
    293      -0.7260      2.00000
    294      -0.7120      2.00000
    295      -0.7004      2.00000
    296      -0.6763      2.00000
    297      -0.6320      2.00000
    298      -0.6194      2.00000
    299      -0.6064      2.00000
    300      -0.6007      2.00000
    301      -0.5783      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5239      2.00000
    305      -0.5176      2.00000
    306      -0.5150      2.00000
    307      -0.4558      2.00000
    308      -0.4447      2.00000
    309      -0.4303      2.00000
    310      -0.4197      2.00000
    311      -0.4060      2.00000
    312      -0.4023      2.00000
    313      -0.3940      2.00000
    314      -0.3835      2.00000
    315      -0.3780      2.00000
    316      -0.3553      2.00000
    317      -0.3069      2.00000
    318      -0.2941      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2451      2.00000
    323      -0.2377      2.00000
    324      -0.2341      2.00000
    325      -0.1810      2.00000
    326      -0.1781      2.00000
    327      -0.1712      2.00000
    328      -0.1277      2.00000
    329      -0.1179      2.00000
    330      -0.1133      2.00000
    331      -0.1067      2.00000
    332      -0.1017      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0345      2.00000
    336      -0.0146      2.00000
    337      -0.0035      2.00000
    338       0.0093      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1245      2.00000
    343       0.1407      2.00000
    344       0.1573      2.00000
    345       0.1964      2.00000
    346       0.1996      2.00000
    347       0.2152      2.00000
    348       0.2230      2.00000
    349       0.2496      2.00000
    350       0.2563      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2997      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3759      2.00000
    357       0.3974      2.00000
    358       0.4020      2.00000
    359       0.4155      2.00000
    360       0.4292      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5163      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6488      2.00000
    367       0.6507      2.00000
    368       0.7286      2.00000
    369       0.7770      2.00000
    370       0.8168      2.00000
    371       0.8444      2.00000
    372       0.8805      2.00000
    373       0.8888      2.00000
    374       0.9090      2.00000
    375       0.9523      2.00000
    376       0.9821      2.00000
    377       0.9879      2.00000
    378       1.0067      2.00000
    379       1.0325      2.00000
    380       1.0711      2.00000
    381       1.0961      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1403      2.00000
    385       1.1576      2.00000
    386       1.1634      2.00000
    387       1.2165      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3275      2.00000
    396       1.3376      2.00000
    397       1.3779      2.00000
    398       1.3924      2.00000
    399       1.4232      2.00000
    400       1.4392      2.00000
    401       1.4467      2.00000
    402       1.4574      2.00000
    403       1.4632      2.00000
    404       1.4686      2.00000
    405       1.4796      2.00000
    406       1.4983      2.00000
    407       1.5054      2.00000
    408       1.5389      2.00000
    409       1.5514      2.00000
    410       1.5575      2.00000
    411       1.5766      2.00000
    412       1.5822      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6898      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7860      2.00000
    423       1.8075      2.00000
    424       1.8111      2.00000
    425       1.8346      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9160      2.00000
    429       1.9244      2.00000
    430       1.9910      2.00000
    431       1.9926      2.00000
    432       2.0130      2.00000
    433       6.8270      0.00000
    434       7.6265      0.00000
    435       7.7326      0.00000
    436       8.0561      0.00000
    437       8.1465      0.00000
    438       8.1957      0.00000
    439       8.2247      0.00000
    440       8.4047      0.00000
    441       8.4541      0.00000
    442       8.5008      0.00000
    443       8.5255      0.00000
    444       8.5584      0.00000
    445       8.5681      0.00000
    446       8.5747      0.00000
    447       8.6106      0.00000
    448       8.6628      0.00000
    449       8.6777      0.00000
    450       8.7048      0.00000
    451       8.7126      0.00000
    452       8.7503      0.00000
    453       8.7664      0.00000
    454       8.7727      0.00000
    455       8.8369      0.00000
    456       8.8435      0.00000
    457       8.8587      0.00000
    458       8.8621      0.00000
    459       8.9019      0.00000
    460       8.9301      0.00000
    461       8.9384      0.00000
    462       8.9509      0.00000
    463       8.9607      0.00000
    464       8.9776      0.00000
    465       8.9866      0.00000
    466       8.9984      0.00000
    467       9.0428      0.00000
    468       9.0749      0.00000
    469       9.1153      0.00000
    470       9.1246      0.00000
    471       9.1410      0.00000
    472       9.1698      0.00000
    473       9.1811      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2673      0.00000
    478       9.2740      0.00000
    479       9.2893      0.00000
    480       9.3094      0.00000
    481       9.3141      0.00000
    482       9.3215      0.00000
    483       9.3313      0.00000
    484       9.3508      0.00000
    485       9.3653      0.00000
    486       9.3884      0.00000
    487       9.4007      0.00000
    488       9.4239      0.00000
    489       9.4453      0.00000
    490       9.4542      0.00000
    491       9.4631      0.00000
    492       9.4787      0.00000
    493       9.4898      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5222      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5818      0.00000
    500       9.5902      0.00000
    501       9.6007      0.00000
    502       9.6265      0.00000
    503       9.6288      0.00000
    504       9.6529      0.00000
    505       9.6654      0.00000
    506       9.6782      0.00000
    507       9.6836      0.00000
    508       9.6967      0.00000
    509       9.7091      0.00000
    510       9.7275      0.00000
    511       9.7374      0.00000
    512       9.7488      0.00000
    513       9.7627      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8162      0.00000
    518       9.8374      0.00000
    519       9.8564      0.00000
    520       9.8617      0.00000
    521       9.8789      0.00000
    522       9.8880      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1478      2.00000
      7     -36.0967      2.00000
      8     -35.9537      2.00000
      9     -35.8949      2.00000
     10     -35.8877      2.00000
     11     -35.8583      2.00000
     12     -35.8249      2.00000
     13     -35.7705      2.00000
     14     -35.7586      2.00000
     15     -35.7467      2.00000
     16     -35.7360      2.00000
     17     -35.7241      2.00000
     18     -35.7216      2.00000
     19     -35.6920      2.00000
     20     -35.6846      2.00000
     21     -35.6521      2.00000
     22     -35.5388      2.00000
     23     -35.5373      2.00000
     24     -35.5278      2.00000
     25     -35.5146      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.8112      2.00000
     32     -18.6934      2.00000
     33     -18.5600      2.00000
     34     -18.3713      2.00000
     35     -18.3566      2.00000
     36     -18.3228      2.00000
     37     -18.3151      2.00000
     38     -18.2530      2.00000
     39     -18.2382      2.00000
     40     -18.1952      2.00000
     41     -18.1110      2.00000
     42     -18.1046      2.00000
     43     -18.0448      2.00000
     44     -18.0317      2.00000
     45     -18.0090      2.00000
     46     -17.9922      2.00000
     47     -17.9813      2.00000
     48     -17.9122      2.00000
     49     -17.8508      2.00000
     50     -17.6755      2.00000
     51     -17.6431      2.00000
     52     -17.5395      2.00000
     53     -17.5257      2.00000
     54     -17.5060      2.00000
     55     -17.4783      2.00000
     56     -17.4522      2.00000
     57     -17.3908      2.00000
     58     -17.3705      2.00000
     59     -17.3358      2.00000
     60     -17.3268      2.00000
     61     -17.3150      2.00000
     62     -17.3043      2.00000
     63     -17.2874      2.00000
     64     -17.2306      2.00000
     65     -17.2143      2.00000
     66     -17.2061      2.00000
     67     -17.2008      2.00000
     68     -17.1843      2.00000
     69     -17.1781      2.00000
     70     -17.1666      2.00000
     71     -17.1528      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1103      2.00000
     75     -17.0817      2.00000
     76     -17.0698      2.00000
     77     -17.0645      2.00000
     78     -17.0409      2.00000
     79     -17.0394      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0100      2.00000
     83     -16.9965      2.00000
     84     -16.9903      2.00000
     85     -16.9807      2.00000
     86     -16.9665      2.00000
     87     -16.9626      2.00000
     88     -16.9567      2.00000
     89     -16.9451      2.00000
     90     -16.9287      2.00000
     91     -16.9201      2.00000
     92     -16.9149      2.00000
     93     -16.8990      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8608      2.00000
     97     -16.8558      2.00000
     98     -16.8483      2.00000
     99     -16.8410      2.00000
    100     -16.8231      2.00000
    101     -16.8181      2.00000
    102     -16.8079      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7833      2.00000
    106     -16.7740      2.00000
    107     -16.7596      2.00000
    108     -16.7551      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7127      2.00000
    113     -16.7061      2.00000
    114     -16.7034      2.00000
    115     -16.6905      2.00000
    116     -16.6884      2.00000
    117     -16.6731      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6203      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5537      2.00000
    129     -16.5475      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4661      2.00000
    134     -16.4350      2.00000
    135     -16.4262      2.00000
    136     -16.4023      2.00000
    137     -16.3944      2.00000
    138     -16.3635      2.00000
    139     -16.3346      2.00000
    140     -15.8722      2.00000
    141     -15.7653      2.00000
    142     -15.7484      2.00000
    143     -15.6719      2.00000
    144     -15.5795      2.00000
    145     -15.5486      2.00000
    146     -15.5263      2.00000
    147     -15.4937      2.00000
    148     -15.4579      2.00000
    149     -15.4059      2.00000
    150     -15.3895      2.00000
    151     -15.3762      2.00000
    152     -15.3684      2.00000
    153     -15.3582      2.00000
    154     -15.3414      2.00000
    155     -15.3020      2.00000
    156     -15.2894      2.00000
    157     -15.2785      2.00000
    158     -15.2454      2.00000
    159     -15.2137      2.00000
    160     -15.2063      2.00000
    161     -15.2004      2.00000
    162     -15.1959      2.00000
    163     -15.1895      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1670      2.00000
    167     -15.1496      2.00000
    168     -15.1392      2.00000
    169     -15.1075      2.00000
    170     -15.0947      2.00000
    171     -15.0774      2.00000
    172     -15.0689      2.00000
    173     -15.0492      2.00000
    174     -15.0403      2.00000
    175     -15.0303      2.00000
    176     -15.0074      2.00000
    177     -14.9942      2.00000
    178     -14.9853      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9362      2.00000
    182     -14.9212      2.00000
    183     -14.9099      2.00000
    184     -14.8949      2.00000
    185     -14.8816      2.00000
    186     -14.8675      2.00000
    187     -14.8560      2.00000
    188     -14.8450      2.00000
    189     -14.8279      2.00000
    190     -14.8219      2.00000
    191     -14.7904      2.00000
    192     -14.7654      2.00000
    193     -14.7547      2.00000
    194     -14.7394      2.00000
    195     -14.7229      2.00000
    196     -14.5572      2.00000
    197     -14.5288      2.00000
    198     -14.4516      2.00000
    199      -6.5229      2.00000
    200      -5.4199      2.00000
    201      -5.3328      2.00000
    202      -5.2458      2.00000
    203      -5.0851      2.00000
    204      -5.0779      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9538      2.00000
    208      -4.9327      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7878      2.00000
    212      -4.7450      2.00000
    213      -4.6975      2.00000
    214      -4.6773      2.00000
    215      -4.6642      2.00000
    216      -4.6009      2.00000
    217      -4.5332      2.00000
    218      -3.7075      2.00000
    219      -3.4742      2.00000
    220      -3.3767      2.00000
    221      -3.2548      2.00000
    222      -3.2060      2.00000
    223      -3.1530      2.00000
    224      -3.1338      2.00000
    225      -3.1096      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9601      2.00000
    231      -2.9576      2.00000
    232      -2.9495      2.00000
    233      -2.9352      2.00000
    234      -2.8991      2.00000
    235      -2.8554      2.00000
    236      -2.8326      2.00000
    237      -2.7916      2.00000
    238      -2.7723      2.00000
    239      -2.7679      2.00000
    240      -2.7364      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7018      2.00000
    244      -2.6955      2.00000
    245      -2.6903      2.00000
    246      -2.6681      2.00000
    247      -2.6424      2.00000
    248      -2.6313      2.00000
    249      -2.6225      2.00000
    250      -2.5890      2.00000
    251      -2.5814      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5314      2.00000
    255      -2.5110      2.00000
    256      -2.4892      2.00000
    257      -2.4794      2.00000
    258      -2.4433      2.00000
    259      -2.4172      2.00000
    260      -2.3916      2.00000
    261      -2.3879      2.00000
    262      -2.3737      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2932      2.00000
    266      -2.2849      2.00000
    267      -2.2510      2.00000
    268      -2.2161      2.00000
    269      -2.1999      2.00000
    270      -2.1861      2.00000
    271      -2.1746      2.00000
    272      -2.1477      2.00000
    273      -2.1206      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9437      2.00000
    277      -1.6218      2.00000
    278      -1.4836      2.00000
    279      -1.2251      2.00000
    280      -1.1515      2.00000
    281      -1.0903      2.00000
    282      -1.0351      2.00000
    283      -1.0039      2.00000
    284      -0.9891      2.00000
    285      -0.9587      2.00000
    286      -0.8693      2.00000
    287      -0.8510      2.00000
    288      -0.8379      2.00000
    289      -0.8092      2.00000
    290      -0.7844      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6910      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6369      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5845      2.00000
    302      -0.5588      2.00000
    303      -0.5509      2.00000
    304      -0.5441      2.00000
    305      -0.5320      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4576      2.00000
    309      -0.4467      2.00000
    310      -0.4269      2.00000
    311      -0.4069      2.00000
    312      -0.3805      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3073      2.00000
    318      -0.3017      2.00000
    319      -0.2892      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2316      2.00000
    324      -0.2241      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1812      2.00000
    328      -0.1652      2.00000
    329      -0.1585      2.00000
    330      -0.1326      2.00000
    331      -0.1189      2.00000
    332      -0.1180      2.00000
    333      -0.0869      2.00000
    334      -0.0754      2.00000
    335      -0.0525      2.00000
    336      -0.0262      2.00000
    337      -0.0004      2.00000
    338       0.0089      2.00000
    339       0.0307      2.00000
    340       0.0419      2.00000
    341       0.0600      2.00000
    342       0.0753      2.00000
    343       0.0848      2.00000
    344       0.1234      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2033      2.00000
    348       0.2124      2.00000
    349       0.2266      2.00000
    350       0.2336      2.00000
    351       0.2573      2.00000
    352       0.2788      2.00000
    353       0.3023      2.00000
    354       0.3300      2.00000
    355       0.3452      2.00000
    356       0.3779      2.00000
    357       0.4103      2.00000
    358       0.4231      2.00000
    359       0.4603      2.00000
    360       0.4749      2.00000
    361       0.4907      2.00000
    362       0.5312      2.00000
    363       0.5474      2.00000
    364       0.5579      2.00000
    365       0.6515      2.00000
    366       0.6704      2.00000
    367       0.6815      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7550      2.00000
    371       0.8339      2.00000
    372       0.8582      2.00000
    373       0.9065      2.00000
    374       0.9219      2.00000
    375       0.9745      2.00000
    376       1.0078      2.00000
    377       1.0120      2.00000
    378       1.0477      2.00000
    379       1.0538      2.00000
    380       1.0915      2.00000
    381       1.1065      2.00000
    382       1.1147      2.00000
    383       1.1567      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2351      2.00000
    389       1.2521      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2915      2.00000
    394       1.3187      2.00000
    395       1.3376      2.00000
    396       1.3466      2.00000
    397       1.3682      2.00000
    398       1.3737      2.00000
    399       1.3978      2.00000
    400       1.4022      2.00000
    401       1.4139      2.00000
    402       1.4321      2.00000
    403       1.4422      2.00000
    404       1.4701      2.00000
    405       1.4740      2.00000
    406       1.4830      2.00000
    407       1.4983      2.00000
    408       1.5095      2.00000
    409       1.5129      2.00000
    410       1.5433      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6527      2.00000
    419       1.6935      2.00000
    420       1.6992      2.00000
    421       1.7152      2.00000
    422       1.7466      2.00000
    423       1.7660      2.00000
    424       1.7874      2.00000
    425       1.8019      2.00000
    426       1.8237      2.00000
    427       1.8301      2.00000
    428       1.8784      2.00000
    429       1.9336      2.00000
    430       1.9691      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2543      0.00000
    434       7.9469      0.00000
    435       8.0119      0.00000
    436       8.0722      0.00000
    437       8.0805      0.00000
    438       8.1601      0.00000
    439       8.2371      0.00000
    440       8.3497      0.00000
    441       8.4074      0.00000
    442       8.4383      0.00000
    443       8.4764      0.00000
    444       8.5110      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6106      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7430      0.00000
    453       8.7669      0.00000
    454       8.8013      0.00000
    455       8.8155      0.00000
    456       8.8286      0.00000
    457       8.8630      0.00000
    458       8.8850      0.00000
    459       8.9061      0.00000
    460       8.9143      0.00000
    461       8.9508      0.00000
    462       8.9800      0.00000
    463       8.9970      0.00000
    464       9.0052      0.00000
    465       9.0329      0.00000
    466       9.0438      0.00000
    467       9.0722      0.00000
    468       9.0898      0.00000
    469       9.1108      0.00000
    470       9.1256      0.00000
    471       9.1478      0.00000
    472       9.1652      0.00000
    473       9.1769      0.00000
    474       9.2034      0.00000
    475       9.2197      0.00000
    476       9.2299      0.00000
    477       9.2380      0.00000
    478       9.2563      0.00000
    479       9.2611      0.00000
    480       9.2713      0.00000
    481       9.3008      0.00000
    482       9.3143      0.00000
    483       9.3320      0.00000
    484       9.3390      0.00000
    485       9.3663      0.00000
    486       9.3713      0.00000
    487       9.3980      0.00000
    488       9.4031      0.00000
    489       9.4149      0.00000
    490       9.4218      0.00000
    491       9.4377      0.00000
    492       9.4415      0.00000
    493       9.4639      0.00000
    494       9.4802      0.00000
    495       9.4955      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5351      0.00000
    499       9.5521      0.00000
    500       9.5656      0.00000
    501       9.5740      0.00000
    502       9.6017      0.00000
    503       9.6089      0.00000
    504       9.6144      0.00000
    505       9.6246      0.00000
    506       9.6381      0.00000
    507       9.6434      0.00000
    508       9.6598      0.00000
    509       9.6786      0.00000
    510       9.6859      0.00000
    511       9.7069      0.00000
    512       9.7118      0.00000
    513       9.7129      0.00000
    514       9.7326      0.00000
    515       9.7665      0.00000
    516       9.7816      0.00000
    517       9.8061      0.00000
    518       9.8213      0.00000
    519       9.8422      0.00000
    520       9.8508      0.00000
    521       9.8565      0.00000
    522       9.8815      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1478      2.00000
      7     -36.0967      2.00000
      8     -35.9537      2.00000
      9     -35.8949      2.00000
     10     -35.8877      2.00000
     11     -35.8583      2.00000
     12     -35.8249      2.00000
     13     -35.7705      2.00000
     14     -35.7586      2.00000
     15     -35.7467      2.00000
     16     -35.7360      2.00000
     17     -35.7241      2.00000
     18     -35.7216      2.00000
     19     -35.6920      2.00000
     20     -35.6846      2.00000
     21     -35.6521      2.00000
     22     -35.5388      2.00000
     23     -35.5373      2.00000
     24     -35.5278      2.00000
     25     -35.5146      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.8191      2.00000
     32     -18.6498      2.00000
     33     -18.6005      2.00000
     34     -18.3732      2.00000
     35     -18.3537      2.00000
     36     -18.3234      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2263      2.00000
     40     -18.2069      2.00000
     41     -18.1148      2.00000
     42     -18.1031      2.00000
     43     -18.0380      2.00000
     44     -18.0295      2.00000
     45     -18.0166      2.00000
     46     -17.9936      2.00000
     47     -17.9832      2.00000
     48     -17.9134      2.00000
     49     -17.8496      2.00000
     50     -17.6541      2.00000
     51     -17.6287      2.00000
     52     -17.5713      2.00000
     53     -17.5242      2.00000
     54     -17.4879      2.00000
     55     -17.4691      2.00000
     56     -17.4316      2.00000
     57     -17.4190      2.00000
     58     -17.3934      2.00000
     59     -17.3545      2.00000
     60     -17.3291      2.00000
     61     -17.3113      2.00000
     62     -17.2995      2.00000
     63     -17.2674      2.00000
     64     -17.2212      2.00000
     65     -17.2174      2.00000
     66     -17.2114      2.00000
     67     -17.2053      2.00000
     68     -17.1923      2.00000
     69     -17.1825      2.00000
     70     -17.1688      2.00000
     71     -17.1627      2.00000
     72     -17.1319      2.00000
     73     -17.1209      2.00000
     74     -17.1007      2.00000
     75     -17.0780      2.00000
     76     -17.0715      2.00000
     77     -17.0566      2.00000
     78     -17.0455      2.00000
     79     -17.0383      2.00000
     80     -17.0267      2.00000
     81     -17.0145      2.00000
     82     -17.0083      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9748      2.00000
     86     -16.9696      2.00000
     87     -16.9654      2.00000
     88     -16.9603      2.00000
     89     -16.9527      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8944      2.00000
     94     -16.8857      2.00000
     95     -16.8780      2.00000
     96     -16.8653      2.00000
     97     -16.8552      2.00000
     98     -16.8444      2.00000
     99     -16.8429      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8127      2.00000
    103     -16.7910      2.00000
    104     -16.7896      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7352      2.00000
    112     -16.7216      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6941      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6589      2.00000
    119     -16.6446      2.00000
    120     -16.6346      2.00000
    121     -16.6265      2.00000
    122     -16.6138      2.00000
    123     -16.5935      2.00000
    124     -16.5931      2.00000
    125     -16.5766      2.00000
    126     -16.5686      2.00000
    127     -16.5643      2.00000
    128     -16.5528      2.00000
    129     -16.5467      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4898      2.00000
    133     -16.4644      2.00000
    134     -16.4341      2.00000
    135     -16.4298      2.00000
    136     -16.3992      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3349      2.00000
    140     -15.8677      2.00000
    141     -15.7594      2.00000
    142     -15.7277      2.00000
    143     -15.6892      2.00000
    144     -15.5981      2.00000
    145     -15.5602      2.00000
    146     -15.5350      2.00000
    147     -15.4946      2.00000
    148     -15.4408      2.00000
    149     -15.4074      2.00000
    150     -15.3931      2.00000
    151     -15.3820      2.00000
    152     -15.3741      2.00000
    153     -15.3489      2.00000
    154     -15.3291      2.00000
    155     -15.3162      2.00000
    156     -15.2859      2.00000
    157     -15.2682      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2138      2.00000
    161     -15.1989      2.00000
    162     -15.1950      2.00000
    163     -15.1837      2.00000
    164     -15.1784      2.00000
    165     -15.1737      2.00000
    166     -15.1624      2.00000
    167     -15.1560      2.00000
    168     -15.1355      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0687      2.00000
    173     -15.0476      2.00000
    174     -15.0400      2.00000
    175     -15.0269      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9753      2.00000
    180     -14.9593      2.00000
    181     -14.9334      2.00000
    182     -14.9225      2.00000
    183     -14.9115      2.00000
    184     -14.8916      2.00000
    185     -14.8876      2.00000
    186     -14.8657      2.00000
    187     -14.8550      2.00000
    188     -14.8401      2.00000
    189     -14.8307      2.00000
    190     -14.8208      2.00000
    191     -14.7897      2.00000
    192     -14.7641      2.00000
    193     -14.7568      2.00000
    194     -14.7385      2.00000
    195     -14.7242      2.00000
    196     -14.5575      2.00000
    197     -14.5284      2.00000
    198     -14.4516      2.00000
    199      -6.5206      2.00000
    200      -5.4210      2.00000
    201      -5.3069      2.00000
    202      -5.2855      2.00000
    203      -5.0866      2.00000
    204      -5.0723      2.00000
    205      -4.9875      2.00000
    206      -4.9634      2.00000
    207      -4.9581      2.00000
    208      -4.9374      2.00000
    209      -4.8807      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7037      2.00000
    214      -4.6742      2.00000
    215      -4.6630      2.00000
    216      -4.6011      2.00000
    217      -4.5339      2.00000
    218      -3.6565      2.00000
    219      -3.4774      2.00000
    220      -3.3997      2.00000
    221      -3.2733      2.00000
    222      -3.2474      2.00000
    223      -3.1937      2.00000
    224      -3.1382      2.00000
    225      -3.0886      2.00000
    226      -3.0644      2.00000
    227      -3.0478      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9649      2.00000
    232      -2.9559      2.00000
    233      -2.9190      2.00000
    234      -2.9096      2.00000
    235      -2.8598      2.00000
    236      -2.8247      2.00000
    237      -2.7977      2.00000
    238      -2.7894      2.00000
    239      -2.7647      2.00000
    240      -2.7352      2.00000
    241      -2.7272      2.00000
    242      -2.7199      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6208      2.00000
    249      -2.6151      2.00000
    250      -2.5869      2.00000
    251      -2.5710      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5360      2.00000
    255      -2.5101      2.00000
    256      -2.4915      2.00000
    257      -2.4754      2.00000
    258      -2.4443      2.00000
    259      -2.4185      2.00000
    260      -2.3896      2.00000
    261      -2.3836      2.00000
    262      -2.3714      2.00000
    263      -2.3430      2.00000
    264      -2.3273      2.00000
    265      -2.3066      2.00000
    266      -2.2796      2.00000
    267      -2.2510      2.00000
    268      -2.2171      2.00000
    269      -2.1960      2.00000
    270      -2.1852      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1218      2.00000
    274      -2.0825      2.00000
    275      -2.0191      2.00000
    276      -1.9454      2.00000
    277      -1.6218      2.00000
    278      -1.4428      2.00000
    279      -1.2251      2.00000
    280      -1.1641      2.00000
    281      -1.0982      2.00000
    282      -1.0652      2.00000
    283      -0.9995      2.00000
    284      -0.9869      2.00000
    285      -0.9602      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8430      2.00000
    289      -0.8026      2.00000
    290      -0.7893      2.00000
    291      -0.7684      2.00000
    292      -0.7453      2.00000
    293      -0.7394      2.00000
    294      -0.7245      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6413      2.00000
    299      -0.6325      2.00000
    300      -0.6208      2.00000
    301      -0.6001      2.00000
    302      -0.5604      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5387      2.00000
    306      -0.4924      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4482      2.00000
    310      -0.4216      2.00000
    311      -0.3909      2.00000
    312      -0.3840      2.00000
    313      -0.3795      2.00000
    314      -0.3632      2.00000
    315      -0.3402      2.00000
    316      -0.3231      2.00000
    317      -0.3073      2.00000
    318      -0.3014      2.00000
    319      -0.2847      2.00000
    320      -0.2794      2.00000
    321      -0.2689      2.00000
    322      -0.2409      2.00000
    323      -0.2365      2.00000
    324      -0.2260      2.00000
    325      -0.2145      2.00000
    326      -0.2037      2.00000
    327      -0.1811      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1198      2.00000
    332      -0.1143      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0426      2.00000
    336      -0.0159      2.00000
    337      -0.0071      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0512      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2064      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2541      2.00000
    352       0.2786      2.00000
    353       0.3034      2.00000
    354       0.3354      2.00000
    355       0.3421      2.00000
    356       0.3840      2.00000
    357       0.4036      2.00000
    358       0.4304      2.00000
    359       0.4501      2.00000
    360       0.4796      2.00000
    361       0.4917      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5602      2.00000
    365       0.6537      2.00000
    366       0.6804      2.00000
    367       0.6986      2.00000
    368       0.7101      2.00000
    369       0.7256      2.00000
    370       0.7501      2.00000
    371       0.8282      2.00000
    372       0.8631      2.00000
    373       0.9074      2.00000
    374       0.9527      2.00000
    375       0.9538      2.00000
    376       0.9981      2.00000
    377       1.0079      2.00000
    378       1.0419      2.00000
    379       1.0581      2.00000
    380       1.0889      2.00000
    381       1.1025      2.00000
    382       1.1299      2.00000
    383       1.1397      2.00000
    384       1.1501      2.00000
    385       1.1795      2.00000
    386       1.2162      2.00000
    387       1.2172      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3041      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3726      2.00000
    398       1.3774      2.00000
    399       1.3858      2.00000
    400       1.4144      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4451      2.00000
    404       1.4536      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4961      2.00000
    408       1.5085      2.00000
    409       1.5204      2.00000
    410       1.5354      2.00000
    411       1.5554      2.00000
    412       1.5798      2.00000
    413       1.5923      2.00000
    414       1.6058      2.00000
    415       1.6222      2.00000
    416       1.6261      2.00000
    417       1.6479      2.00000
    418       1.6624      2.00000
    419       1.6871      2.00000
    420       1.7041      2.00000
    421       1.7207      2.00000
    422       1.7475      2.00000
    423       1.7630      2.00000
    424       1.7882      2.00000
    425       1.8037      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8763      2.00000
    429       1.9340      2.00000
    430       1.9692      2.00000
    431       1.9892      2.00000
    432       2.0457      2.00000
    433       7.2616      0.00000
    434       7.8712      0.00000
    435       8.0172      0.00000
    436       8.0878      0.00000
    437       8.1089      0.00000
    438       8.1498      0.00000
    439       8.2929      0.00000
    440       8.3761      0.00000
    441       8.3901      0.00000
    442       8.4397      0.00000
    443       8.4633      0.00000
    444       8.5070      0.00000
    445       8.5354      0.00000
    446       8.5782      0.00000
    447       8.6318      0.00000
    448       8.6440      0.00000
    449       8.6816      0.00000
    450       8.7107      0.00000
    451       8.7408      0.00000
    452       8.7477      0.00000
    453       8.7572      0.00000
    454       8.7753      0.00000
    455       8.8202      0.00000
    456       8.8390      0.00000
    457       8.8690      0.00000
    458       8.8873      0.00000
    459       8.9168      0.00000
    460       8.9193      0.00000
    461       8.9393      0.00000
    462       8.9491      0.00000
    463       8.9893      0.00000
    464       9.0103      0.00000
    465       9.0352      0.00000
    466       9.0367      0.00000
    467       9.0595      0.00000
    468       9.0847      0.00000
    469       9.1076      0.00000
    470       9.1282      0.00000
    471       9.1404      0.00000
    472       9.1455      0.00000
    473       9.1632      0.00000
    474       9.1856      0.00000
    475       9.1966      0.00000
    476       9.2173      0.00000
    477       9.2307      0.00000
    478       9.2526      0.00000
    479       9.2740      0.00000
    480       9.2881      0.00000
    481       9.2982      0.00000
    482       9.3041      0.00000
    483       9.3262      0.00000
    484       9.3418      0.00000
    485       9.3564      0.00000
    486       9.3668      0.00000
    487       9.3821      0.00000
    488       9.3852      0.00000
    489       9.4031      0.00000
    490       9.4211      0.00000
    491       9.4371      0.00000
    492       9.4445      0.00000
    493       9.4681      0.00000
    494       9.4968      0.00000
    495       9.5043      0.00000
    496       9.5222      0.00000
    497       9.5276      0.00000
    498       9.5535      0.00000
    499       9.5554      0.00000
    500       9.5617      0.00000
    501       9.5752      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6161      0.00000
    505       9.6256      0.00000
    506       9.6331      0.00000
    507       9.6386      0.00000
    508       9.6505      0.00000
    509       9.6698      0.00000
    510       9.6924      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7246      0.00000
    514       9.7421      0.00000
    515       9.7583      0.00000
    516       9.7757      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8430      0.00000
    520       9.8580      0.00000
    521       9.8623      0.00000
    522       9.8846      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4147      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1477      2.00000
      7     -36.0967      2.00000
      8     -35.9537      2.00000
      9     -35.8949      2.00000
     10     -35.8877      2.00000
     11     -35.8583      2.00000
     12     -35.8249      2.00000
     13     -35.7705      2.00000
     14     -35.7586      2.00000
     15     -35.7467      2.00000
     16     -35.7360      2.00000
     17     -35.7241      2.00000
     18     -35.7216      2.00000
     19     -35.6920      2.00000
     20     -35.6846      2.00000
     21     -35.6521      2.00000
     22     -35.5388      2.00000
     23     -35.5373      2.00000
     24     -35.5278      2.00000
     25     -35.5146      2.00000
     26     -35.5016      2.00000
     27     -35.4962      2.00000
     28     -35.4343      2.00000
     29     -35.4311      2.00000
     30     -35.4211      2.00000
     31     -18.7949      2.00000
     32     -18.6550      2.00000
     33     -18.6153      2.00000
     34     -18.3781      2.00000
     35     -18.3620      2.00000
     36     -18.3318      2.00000
     37     -18.2946      2.00000
     38     -18.2686      2.00000
     39     -18.2385      2.00000
     40     -18.2051      2.00000
     41     -18.1119      2.00000
     42     -18.1012      2.00000
     43     -18.0415      2.00000
     44     -18.0372      2.00000
     45     -18.0170      2.00000
     46     -17.9950      2.00000
     47     -17.9771      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6692      2.00000
     51     -17.5791      2.00000
     52     -17.5511      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4826      2.00000
     56     -17.4117      2.00000
     57     -17.3922      2.00000
     58     -17.3728      2.00000
     59     -17.3482      2.00000
     60     -17.3305      2.00000
     61     -17.3145      2.00000
     62     -17.3125      2.00000
     63     -17.2869      2.00000
     64     -17.2384      2.00000
     65     -17.2139      2.00000
     66     -17.2119      2.00000
     67     -17.2050      2.00000
     68     -17.1909      2.00000
     69     -17.1740      2.00000
     70     -17.1735      2.00000
     71     -17.1601      2.00000
     72     -17.1373      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0861      2.00000
     76     -17.0727      2.00000
     77     -17.0646      2.00000
     78     -17.0418      2.00000
     79     -17.0367      2.00000
     80     -17.0220      2.00000
     81     -17.0150      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9826      2.00000
     85     -16.9715      2.00000
     86     -16.9654      2.00000
     87     -16.9545      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9244      2.00000
     92     -16.9160      2.00000
     93     -16.9043      2.00000
     94     -16.8943      2.00000
     95     -16.8847      2.00000
     96     -16.8653      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8291      2.00000
    101     -16.8220      2.00000
    102     -16.8041      2.00000
    103     -16.7933      2.00000
    104     -16.7868      2.00000
    105     -16.7802      2.00000
    106     -16.7747      2.00000
    107     -16.7691      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7336      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7076      2.00000
    114     -16.6983      2.00000
    115     -16.6974      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6494      2.00000
    120     -16.6394      2.00000
    121     -16.6229      2.00000
    122     -16.6151      2.00000
    123     -16.5956      2.00000
    124     -16.5910      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5441      2.00000
    130     -16.5394      2.00000
    131     -16.5312      2.00000
    132     -16.4823      2.00000
    133     -16.4669      2.00000
    134     -16.4306      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3987      2.00000
    138     -16.3629      2.00000
    139     -16.3340      2.00000
    140     -15.8897      2.00000
    141     -15.7434      2.00000
    142     -15.7235      2.00000
    143     -15.6807      2.00000
    144     -15.5905      2.00000
    145     -15.5602      2.00000
    146     -15.5506      2.00000
    147     -15.4737      2.00000
    148     -15.4572      2.00000
    149     -15.4115      2.00000
    150     -15.4087      2.00000
    151     -15.3680      2.00000
    152     -15.3608      2.00000
    153     -15.3439      2.00000
    154     -15.3339      2.00000
    155     -15.3206      2.00000
    156     -15.2910      2.00000
    157     -15.2734      2.00000
    158     -15.2407      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2008      2.00000
    162     -15.1951      2.00000
    163     -15.1887      2.00000
    164     -15.1751      2.00000
    165     -15.1711      2.00000
    166     -15.1648      2.00000
    167     -15.1615      2.00000
    168     -15.1323      2.00000
    169     -15.1112      2.00000
    170     -15.0925      2.00000
    171     -15.0828      2.00000
    172     -15.0687      2.00000
    173     -15.0475      2.00000
    174     -15.0422      2.00000
    175     -15.0241      2.00000
    176     -15.0072      2.00000
    177     -14.9969      2.00000
    178     -14.9829      2.00000
    179     -14.9770      2.00000
    180     -14.9577      2.00000
    181     -14.9344      2.00000
    182     -14.9215      2.00000
    183     -14.9132      2.00000
    184     -14.8898      2.00000
    185     -14.8861      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8463      2.00000
    189     -14.8270      2.00000
    190     -14.8205      2.00000
    191     -14.7900      2.00000
    192     -14.7664      2.00000
    193     -14.7552      2.00000
    194     -14.7398      2.00000
    195     -14.7244      2.00000
    196     -14.5569      2.00000
    197     -14.5278      2.00000
    198     -14.4521      2.00000
    199      -6.5154      2.00000
    200      -5.4324      2.00000
    201      -5.3327      2.00000
    202      -5.2421      2.00000
    203      -5.0822      2.00000
    204      -5.0785      2.00000
    205      -4.9862      2.00000
    206      -4.9731      2.00000
    207      -4.9655      2.00000
    208      -4.9330      2.00000
    209      -4.8779      2.00000
    210      -4.7986      2.00000
    211      -4.7918      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6601      2.00000
    216      -4.5998      2.00000
    217      -4.5347      2.00000
    218      -3.6545      2.00000
    219      -3.4367      2.00000
    220      -3.3951      2.00000
    221      -3.2742      2.00000
    222      -3.2392      2.00000
    223      -3.1621      2.00000
    224      -3.1058      2.00000
    225      -3.1018      2.00000
    226      -3.0811      2.00000
    227      -3.0783      2.00000
    228      -3.0125      2.00000
    229      -2.9952      2.00000
    230      -2.9776      2.00000
    231      -2.9569      2.00000
    232      -2.9242      2.00000
    233      -2.9164      2.00000
    234      -2.9025      2.00000
    235      -2.8673      2.00000
    236      -2.8277      2.00000
    237      -2.8137      2.00000
    238      -2.7809      2.00000
    239      -2.7603      2.00000
    240      -2.7465      2.00000
    241      -2.7450      2.00000
    242      -2.7226      2.00000
    243      -2.7135      2.00000
    244      -2.7051      2.00000
    245      -2.6947      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5803      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4882      2.00000
    257      -2.4770      2.00000
    258      -2.4404      2.00000
    259      -2.4159      2.00000
    260      -2.3985      2.00000
    261      -2.3847      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3358      2.00000
    265      -2.2970      2.00000
    266      -2.2822      2.00000
    267      -2.2519      2.00000
    268      -2.2206      2.00000
    269      -2.2018      2.00000
    270      -2.1834      2.00000
    271      -2.1809      2.00000
    272      -2.1465      2.00000
    273      -2.1185      2.00000
    274      -2.0788      2.00000
    275      -2.0170      2.00000
    276      -1.9444      2.00000
    277      -1.6226      2.00000
    278      -1.5128      2.00000
    279      -1.2285      2.00000
    280      -1.1333      2.00000
    281      -1.0918      2.00000
    282      -1.0396      2.00000
    283      -0.9776      2.00000
    284      -0.9657      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8697      2.00000
    288      -0.8232      2.00000
    289      -0.8031      2.00000
    290      -0.7882      2.00000
    291      -0.7666      2.00000
    292      -0.7608      2.00000
    293      -0.7224      2.00000
    294      -0.7139      2.00000
    295      -0.6937      2.00000
    296      -0.6820      2.00000
    297      -0.6749      2.00000
    298      -0.6494      2.00000
    299      -0.6288      2.00000
    300      -0.6239      2.00000
    301      -0.6094      2.00000
    302      -0.5567      2.00000
    303      -0.5502      2.00000
    304      -0.5348      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4587      2.00000
    309      -0.4476      2.00000
    310      -0.4242      2.00000
    311      -0.3817      2.00000
    312      -0.3804      2.00000
    313      -0.3762      2.00000
    314      -0.3593      2.00000
    315      -0.3485      2.00000
    316      -0.3215      2.00000
    317      -0.3106      2.00000
    318      -0.2965      2.00000
    319      -0.2880      2.00000
    320      -0.2765      2.00000
    321      -0.2652      2.00000
    322      -0.2506      2.00000
    323      -0.2398      2.00000
    324      -0.2253      2.00000
    325      -0.2153      2.00000
    326      -0.2081      2.00000
    327      -0.1788      2.00000
    328      -0.1654      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1233      2.00000
    332      -0.1116      2.00000
    333      -0.0869      2.00000
    334      -0.0629      2.00000
    335      -0.0609      2.00000
    336      -0.0122      2.00000
    337       0.0053      2.00000
    338       0.0103      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0748      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1187      2.00000
    345       0.1588      2.00000
    346       0.1676      2.00000
    347       0.1995      2.00000
    348       0.2130      2.00000
    349       0.2206      2.00000
    350       0.2407      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3008      2.00000
    354       0.3357      2.00000
    355       0.3470      2.00000
    356       0.3846      2.00000
    357       0.4057      2.00000
    358       0.4232      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5512      2.00000
    364       0.5569      2.00000
    365       0.6495      2.00000
    366       0.6532      2.00000
    367       0.6804      2.00000
    368       0.7062      2.00000
    369       0.7232      2.00000
    370       0.8076      2.00000
    371       0.8221      2.00000
    372       0.8697      2.00000
    373       0.9095      2.00000
    374       0.9192      2.00000
    375       0.9544      2.00000
    376       0.9966      2.00000
    377       1.0241      2.00000
    378       1.0467      2.00000
    379       1.0546      2.00000
    380       1.0756      2.00000
    381       1.0881      2.00000
    382       1.1056      2.00000
    383       1.1459      2.00000
    384       1.1715      2.00000
    385       1.1953      2.00000
    386       1.2075      2.00000
    387       1.2234      2.00000
    388       1.2405      2.00000
    389       1.2480      2.00000
    390       1.2562      2.00000
    391       1.2726      2.00000
    392       1.2815      2.00000
    393       1.2928      2.00000
    394       1.3260      2.00000
    395       1.3391      2.00000
    396       1.3488      2.00000
    397       1.3746      2.00000
    398       1.3919      2.00000
    399       1.3961      2.00000
    400       1.4052      2.00000
    401       1.4168      2.00000
    402       1.4298      2.00000
    403       1.4333      2.00000
    404       1.4641      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5091      2.00000
    408       1.5139      2.00000
    409       1.5213      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5758      2.00000
    413       1.5987      2.00000
    414       1.6092      2.00000
    415       1.6168      2.00000
    416       1.6248      2.00000
    417       1.6461      2.00000
    418       1.6669      2.00000
    419       1.6920      2.00000
    420       1.6994      2.00000
    421       1.7153      2.00000
    422       1.7386      2.00000
    423       1.7667      2.00000
    424       1.7810      2.00000
    425       1.8052      2.00000
    426       1.8227      2.00000
    427       1.8396      2.00000
    428       1.8711      2.00000
    429       1.9339      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0462      2.00000
    433       7.2178      0.00000
    434       7.9369      0.00000
    435       7.9933      0.00000
    436       8.0555      0.00000
    437       8.1247      0.00000
    438       8.1389      0.00000
    439       8.2760      0.00000
    440       8.3354      0.00000
    441       8.4064      0.00000
    442       8.4697      0.00000
    443       8.4841      0.00000
    444       8.5116      0.00000
    445       8.5630      0.00000
    446       8.5978      0.00000
    447       8.6107      0.00000
    448       8.6379      0.00000
    449       8.6656      0.00000
    450       8.6965      0.00000
    451       8.7157      0.00000
    452       8.7382      0.00000
    453       8.7715      0.00000
    454       8.7957      0.00000
    455       8.8254      0.00000
    456       8.8434      0.00000
    457       8.8533      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9412      0.00000
    461       8.9582      0.00000
    462       8.9721      0.00000
    463       8.9957      0.00000
    464       9.0158      0.00000
    465       9.0299      0.00000
    466       9.0454      0.00000
    467       9.0546      0.00000
    468       9.0990      0.00000
    469       9.1155      0.00000
    470       9.1412      0.00000
    471       9.1537      0.00000
    472       9.1646      0.00000
    473       9.1860      0.00000
    474       9.2000      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2372      0.00000
    478       9.2418      0.00000
    479       9.2573      0.00000
    480       9.2649      0.00000
    481       9.2946      0.00000
    482       9.3122      0.00000
    483       9.3361      0.00000
    484       9.3443      0.00000
    485       9.3568      0.00000
    486       9.3676      0.00000
    487       9.3758      0.00000
    488       9.3861      0.00000
    489       9.4035      0.00000
    490       9.4090      0.00000
    491       9.4339      0.00000
    492       9.4377      0.00000
    493       9.4646      0.00000
    494       9.4776      0.00000
    495       9.4901      0.00000
    496       9.5214      0.00000
    497       9.5379      0.00000
    498       9.5517      0.00000
    499       9.5671      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5977      0.00000
    503       9.6035      0.00000
    504       9.6144      0.00000
    505       9.6258      0.00000
    506       9.6486      0.00000
    507       9.6592      0.00000
    508       9.6623      0.00000
    509       9.6849      0.00000
    510       9.7003      0.00000
    511       9.7071      0.00000
    512       9.7170      0.00000
    513       9.7220      0.00000
    514       9.7399      0.00000
    515       9.7643      0.00000
    516       9.7801      0.00000
    517       9.7951      0.00000
    518       9.8073      0.00000
    519       9.8254      0.00000
    520       9.8522      0.00000
    521       9.8627      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.069   0.024
  0.073   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.40986-16753.11608-15823.95738     3.91043     2.68442   -51.06971
  Hartree  5565.90705  5665.63085  6098.44470     3.67045     3.39413   -26.10692
  E(xc)   -4054.10285 -4053.41376 -4049.04964     0.14131    -0.23877    -0.09854
  Local   -1894.40908 -2177.69438 -3464.74443    -4.10090   -10.95250    72.40269
  n-local -2183.78493 -2182.87163 -2200.13760     0.08812     1.10460    -0.89724
  augment  1164.28027  1163.48556  1164.38273    -0.25979     0.13393     0.46521
  Kinetic 15142.18365 15124.37203 15062.27991    -5.68821     2.49386     5.19368
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.43226   -49.70393   -48.87822    -2.23859    -1.38033    -0.11084
  in kB     -47.36060   -48.60414   -47.79670    -2.18906    -1.34979    -0.10839
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.962E+01 0.265E+02   -.195E-04 -.101E-03 -.229E-03
   0.977E+02 0.578E+01 0.984E+02   -.117E+03 0.268E+01 -.125E+03   0.197E+02 -.846E+01 0.267E+02   0.608E-05 -.425E-03 0.290E-03
   0.107E+03 0.731E+01 0.916E+02   -.125E+03 0.299E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.240E-03 0.401E-03 -.999E-04
   -.890E+02 0.380E+01 -.990E+02   0.105E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.173E-03 -.489E-03 0.174E-03
   -.113E+03 0.340E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   -.688E-04 0.122E-03 -.299E-03
   -.905E+02 -.590E+00 -.995E+02   0.108E+03 -.100E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.183E-04 -.759E-04 0.133E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.963E+00 0.200E+02 0.265E+02   0.130E-03 0.348E-04 -.212E-03
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.302E+01 0.205E+02 0.273E+02   0.265E-03 -.367E-04 0.174E-03
   -.656E+02 0.895E+02 0.846E+02   0.664E+02 -.110E+03 -.110E+03   -.816E+00 0.201E+02 0.250E+02   -.454E-03 -.926E-04 0.554E-05
   0.402E+02 -.743E+02 -.101E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.267E+02   0.500E-03 0.736E-04 0.140E-03
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.353E+01 -.207E+02 -.274E+02   -.258E-03 -.163E-03 -.292E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.940E+02 0.128E+03   -.300E+00 -.197E+02 -.275E+02   0.376E-04 -.119E-03 0.109E-03
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.968E+01 0.270E+02   -.130E-03 0.611E-04 -.165E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   -.355E-03 0.431E-03 0.277E-03
   -.438E+02 -.918E+02 0.105E+03   0.603E+02 0.996E+02 -.132E+03   -.165E+02 -.785E+01 0.267E+02   0.132E-03 -.374E-03 -.134E-03
   0.417E+02 0.701E+02 -.103E+03   -.588E+02 -.777E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   -.276E-03 0.426E-03 0.106E-03
   0.561E+02 0.715E+02 -.969E+02   -.738E+02 -.776E+02 0.126E+03   0.178E+02 0.604E+01 -.291E+02   0.552E-03 0.271E-04 -.273E-03
   0.411E+02 0.755E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.828E+01 -.279E+02   -.322E-04 0.142E-03 0.225E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.455E-04 -.503E-03 -.564E-05
   -.994E+02 -.150E+01 0.998E+02   0.115E+03 -.801E+01 -.129E+03   -.160E+02 0.952E+01 0.288E+02   -.312E-03 -.831E-04 -.314E-03
   -.908E+02 -.186E+01 0.104E+03   0.107E+03 -.775E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.131E-04 0.224E-03 0.252E-03
   0.854E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.157E-03 -.367E-03 -.196E-03
   0.913E+02 0.205E+01 -.921E+02   -.106E+03 0.855E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.338E-03 -.243E-03 -.740E-04
   0.841E+02 0.698E+01 -.101E+03   -.100E+03 0.283E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.406E-03 0.296E-03 0.122E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.114E+00 -.199E+02 0.272E+02   0.425E-03 0.341E-04 -.530E-05
   0.577E+02 -.835E+02 0.997E+02   -.577E+02 0.103E+03 -.128E+03   0.312E-01 -.196E+02 0.283E+02   0.126E-03 -.166E-03 -.411E-03
   0.500E+02 -.791E+02 0.103E+03   -.497E+02 0.987E+02 -.129E+03   -.276E+00 -.196E+02 0.265E+02   -.180E-03 -.539E-04 0.301E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   0.485E-03 0.464E-04 -.131E-03
   -.529E+02 0.814E+02 -.838E+02   0.501E+02 -.101E+03 0.109E+03   0.278E+01 0.197E+02 -.253E+02   -.199E-03 0.628E-04 -.824E-04
   -.504E+02 0.777E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.839E+00 0.201E+02 -.280E+02   -.537E-03 -.898E-04 0.220E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.403E-03 0.372E-03 -.115E-03
   0.534E+02 0.644E+02 0.110E+03   -.687E+02 -.740E+02 -.136E+03   0.153E+02 0.959E+01 0.260E+02   0.336E-03 0.482E-03 -.195E-03
   0.476E+02 0.821E+02 0.979E+02   -.649E+02 -.928E+02 -.124E+03   0.174E+02 0.107E+02 0.256E+02   0.199E-03 -.177E-03 0.330E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.951E+01 -.268E+02   -.353E-03 0.356E-03 -.227E-03
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   -.959E-04 0.508E-04 0.603E-04
   -.425E+02 -.855E+02 -.981E+02   0.600E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.935E-04 -.253E-03 0.150E-03
   -.639E+02 -.239E+02 -.234E+01   0.896E+02 0.431E+02 0.280E+01   -.258E+02 -.192E+02 -.467E+00   0.150E-03 0.150E-03 0.425E-04
   -.732E+02 -.266E+02 -.129E+02   0.993E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.128E-03 0.432E-03 -.124E-03
   -.619E+02 -.251E+02 -.136E+01   0.879E+02 0.442E+02 0.207E+01   -.260E+02 -.192E+02 -.712E+00   -.255E-03 -.164E-03 0.189E-03
   0.619E+02 0.239E+02 0.238E+01   -.877E+02 -.429E+02 -.296E+01   0.258E+02 0.190E+02 0.587E+00   0.236E-03 0.345E-03 0.853E-04
   0.743E+02 0.183E+02 0.412E+00   -.977E+02 -.403E+02 -.867E+00   0.234E+02 0.220E+02 0.454E+00   -.893E-04 -.105E-03 -.191E-03
   0.656E+02 0.227E+02 0.452E+01   -.914E+02 -.418E+02 -.475E+01   0.257E+02 0.190E+02 0.231E+00   -.201E-03 -.231E-03 -.647E-04
   0.524E+02 -.419E+02 -.185E+01   -.819E+02 0.546E+02 0.204E+01   0.295E+02 -.127E+02 -.186E+00   -.310E-03 0.517E-04 0.320E-04
   0.537E+02 -.370E+02 -.505E+01   -.832E+02 0.504E+02 0.487E+01   0.295E+02 -.135E+02 0.172E+00   -.240E-03 0.215E-03 -.744E-04
   0.506E+02 -.524E+02 -.348E-01   -.799E+02 0.652E+02 0.697E+00   0.293E+02 -.129E+02 -.662E+00   0.478E-03 0.243E-04 0.100E-03
   -.525E+02 0.451E+02 0.115E+01   0.819E+02 -.579E+02 -.138E+01   -.294E+02 0.127E+02 0.233E+00   -.473E-03 0.149E-03 0.736E-04
   -.579E+02 0.249E+02 0.760E+01   0.885E+02 -.367E+02 -.830E+01   -.306E+02 0.118E+02 0.700E+00   0.184E-03 0.306E-03 -.434E-04
   -.526E+02 0.416E+02 0.356E+01   0.820E+02 -.544E+02 -.358E+01   -.294E+02 0.128E+02 0.181E-01   0.264E-03 -.125E-04 -.291E-04
   0.114E+02 0.667E+02 0.443E+01   -.763E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.409E+00   0.150E-03 -.444E-03 -.156E-04
   0.126E+02 0.708E+02 0.459E+01   -.843E+01 -.103E+03 -.546E+01   -.418E+01 0.317E+02 0.870E+00   0.161E-03 -.222E-03 0.588E-05
   0.914E+01 0.709E+02 0.128E+02   -.551E+01 -.103E+03 -.136E+02   -.363E+01 0.321E+02 0.770E+00   0.201E-05 0.458E-03 0.138E-03
   -.981E+01 -.688E+02 -.656E+01   0.632E+01 0.101E+03 0.719E+01   0.349E+01 -.320E+02 -.636E+00   0.192E-03 -.576E-03 0.854E-04
   0.157E+02 -.550E+02 -.570E+01   -.233E+02 0.862E+02 0.597E+01   0.758E+01 -.312E+02 -.272E+00   -.154E-03 0.149E-03 -.193E-03
   -.115E+02 -.658E+02 -.435E+01   0.778E+01 0.975E+02 0.521E+01   0.370E+01 -.318E+02 -.862E+00   -.731E-04 0.113E-03 -.940E-04
   -.860E+02 0.132E+02 0.659E+01   0.115E+03 0.155E+01 -.777E+01   -.285E+02 -.148E+02 0.118E+01   0.112E-04 -.361E-03 -.368E-03
   -.845E+02 0.908E+01 0.163E+02   0.113E+03 0.619E+01 -.192E+02   -.283E+02 -.153E+02 0.287E+01   0.805E-04 -.441E-03 0.418E-03
   -.878E+02 0.176E+02 0.745E+01   0.116E+03 -.279E+01 -.834E+01   -.285E+02 -.148E+02 0.889E+00   -.512E-04 0.378E-03 0.187E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.153E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   0.998E-04 -.670E-03 0.175E-03
   0.677E+02 0.102E+02 -.221E+02   -.940E+02 -.270E+02 0.247E+02   0.263E+02 0.168E+02 -.253E+01   0.219E-03 0.254E-03 -.666E-03
   0.854E+02 -.122E+02 0.309E+00   -.114E+03 -.253E+01 -.132E+00   0.285E+02 0.148E+02 -.175E+00   -.342E-04 0.121E-03 0.299E-03
   0.316E+02 -.811E+02 0.501E+01   -.586E+02 0.983E+02 -.605E+01   0.270E+02 -.172E+02 0.104E+01   0.260E-03 0.240E-03 -.353E-03
   0.306E+02 -.804E+02 0.659E+01   -.578E+02 0.977E+02 -.885E+01   0.272E+02 -.174E+02 0.226E+01   0.166E-03 0.241E-03 0.451E-03
   0.326E+02 -.867E+02 0.435E+01   -.600E+02 0.104E+03 -.498E+01   0.273E+02 -.174E+02 0.628E+00   -.379E-03 -.353E-03 0.109E-03
   -.330E+02 0.817E+02 -.259E+01   0.601E+02 -.991E+02 0.221E+01   -.271E+02 0.174E+02 0.381E+00   0.447E-03 0.396E-03 0.117E-04
   -.566E+02 0.515E+02 -.156E+01   0.849E+02 -.648E+02 0.255E+01   -.283E+02 0.134E+02 -.986E+00   -.217E-03 0.395E-04 -.589E-03
   -.324E+02 0.801E+02 0.994E+00   0.594E+02 -.974E+02 -.947E+00   -.271E+02 0.172E+02 -.480E-01   -.130E-03 -.669E-04 0.428E-03
   0.546E+02 0.675E+02 -.358E+01   -.560E+02 -.995E+02 0.380E+01   0.140E+01 0.320E+02 -.221E+00   -.291E-03 0.112E-03 -.328E-03
   0.630E+02 0.684E+02 -.815E+01   -.652E+02 -.101E+03 0.816E+01   0.215E+01 0.321E+02 -.414E-02   -.156E-03 0.260E-03 0.313E-03
   0.518E+02 0.639E+02 -.135E+02   -.530E+02 -.958E+02 0.160E+02   0.122E+01 0.319E+02 -.246E+01   0.493E-03 -.529E-04 0.139E-03
   -.521E+02 -.672E+02 0.884E+01   0.535E+02 0.992E+02 -.109E+02   -.133E+01 -.320E+02 0.203E+01   -.458E-03 0.341E-03 0.658E-04
   -.403E+02 -.663E+02 0.276E+02   0.406E+02 0.983E+02 -.336E+02   -.322E+00 -.320E+02 0.598E+01   0.344E-03 0.795E-04 -.428E-03
   -.547E+02 -.686E+02 0.118E+02   0.561E+02 0.101E+03 -.134E+02   -.143E+01 -.321E+02 0.153E+01   0.207E-03 -.248E-04 0.342E-03
   -.488E-02 0.112E+00 0.308E+02   0.170E+00 0.413E+00 -.637E+02   -.166E+00 -.528E+00 0.329E+02   -.966E-04 -.421E-04 -.105E-03
   -.209E+01 -.278E+00 0.197E+02   0.345E+01 0.364E+01 -.527E+02   -.136E+01 -.336E+01 0.330E+02   -.989E-04 -.249E-03 0.259E-03
   0.237E+01 0.250E+01 0.513E+02   -.213E+01 -.165E+01 -.842E+02   -.236E+00 -.852E+00 0.329E+02   -.939E-04 -.522E-04 -.787E-03
   -.405E+00 0.283E+00 0.276E+02   0.731E+00 0.384E+00 -.605E+02   -.327E+00 -.667E+00 0.329E+02   -.987E-04 -.461E-04 -.170E-03
   0.391E+02 0.893E+02 0.237E+01   -.495E+02 -.118E+03 -.248E+02   0.103E+02 0.284E+02 0.225E+02   -.164E-03 -.320E-03 0.134E-02
   0.482E+00 -.137E+00 0.354E+02   -.330E+00 0.848E+00 -.683E+02   -.153E+00 -.713E+00 0.329E+02   -.840E-04 -.776E-04 0.373E-03
   0.107E+03 0.470E+02 0.405E+01   -.105E+03 -.478E+02 -.395E+01   -.192E+01 0.805E+00 -.106E+00   -.540E-03 0.240E-03 -.137E-03
   0.101E+03 0.345E+02 -.283E+02   -.989E+02 -.355E+02 0.269E+02   -.185E+01 0.101E+01 0.141E+01   0.262E-04 0.339E-03 -.257E-03
   0.115E+03 0.552E+02 0.197E+02   -.113E+03 -.559E+02 -.188E+02   -.185E+01 0.699E+00 -.883E+00   0.622E-03 -.215E-03 0.209E-03
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.443E+01   0.200E+01 -.753E+00 0.438E+00   -.694E-03 0.427E-03 0.111E-03
   -.123E+03 -.808E+02 -.904E+01   0.120E+03 0.796E+02 0.893E+01   0.317E+01 0.121E+01 0.117E+00   -.848E-04 -.452E-03 -.456E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.460E+02 -.170E+02   0.198E+01 -.806E+00 -.555E+00   -.247E-04 -.306E-03 0.140E-03
   -.961E+02 0.689E+02 0.460E+01   0.958E+02 -.669E+02 -.457E+01   0.334E+00 -.207E+01 -.277E-01   -.666E-04 -.569E-03 -.149E-03
   -.972E+02 0.675E+02 -.146E+02   0.969E+02 -.656E+02 0.137E+02   0.280E+00 -.188E+01 0.868E+00   -.189E-03 -.604E-03 0.151E-03
   -.977E+02 0.771E+02 0.263E+02   0.975E+02 -.751E+02 -.256E+02   0.144E+00 -.204E+01 -.709E+00   -.103E-03 0.351E-03 0.154E-03
   0.922E+02 -.699E+02 -.260E+01   -.919E+02 0.678E+02 0.239E+01   -.302E+00 0.212E+01 0.215E+00   -.108E-03 -.720E-03 0.181E-03
   0.108E+03 -.376E+02 -.315E+01   -.106E+03 0.358E+02 0.340E+01   -.220E+01 0.182E+01 -.248E+00   0.540E-03 0.174E-03 -.453E-03
   0.955E+02 -.695E+02 0.138E+02   -.952E+02 0.673E+02 -.132E+02   -.294E+00 0.213E+01 -.590E+00   0.180E-03 0.151E-03 0.232E-03
   -.117E+02 -.118E+03 0.607E+01   0.101E+02 0.116E+03 -.593E+01   0.162E+01 0.135E+01 -.141E+00   0.172E-03 -.467E-05 -.208E-03
   -.968E+01 -.118E+03 -.148E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.573E+00   0.362E-03 0.219E-03 0.259E-03
   -.650E+01 -.119E+03 0.350E+02   0.491E+01 0.117E+03 -.340E+02   0.160E+01 0.122E+01 -.105E+01   -.510E-03 -.301E-03 0.452E-04
   0.129E+02 0.113E+03 -.473E+01   -.112E+02 -.112E+03 0.435E+01   -.164E+01 -.129E+01 0.386E+00   0.552E-03 0.236E-03 -.120E-03
   -.583E+02 0.105E+03 -.754E+01   0.570E+02 -.103E+03 0.735E+01   0.129E+01 -.253E+01 0.186E+00   -.101E-02 0.163E-03 -.259E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.445E+00   -.425E-03 -.118E-03 0.336E-03
   0.680E+01 0.548E+01 -.713E+02   -.660E+01 -.537E+01 0.707E+02   -.196E+00 -.108E+00 0.547E+00   0.801E-04 0.199E-03 0.225E-03
   -.429E+01 -.187E+02 -.292E+02   0.404E+01 0.182E+02 0.302E+02   0.246E+00 0.526E+00 -.991E+00   0.387E-03 0.201E-03 -.803E-03
   0.278E+01 -.160E+01 -.448E+02   -.274E+01 0.155E+01 0.453E+02   -.438E-01 0.517E-01 -.444E+00   -.877E-05 -.227E-03 0.538E-03
   -.357E+00 0.716E+01 0.363E+02   0.467E+00 -.702E+01 -.371E+02   -.109E+00 -.143E+00 0.838E+00   -.274E-04 -.648E-04 0.724E-03
   0.374E+00 -.297E+01 0.636E+02   -.754E+00 0.318E+01 -.627E+02   0.379E+00 -.207E+00 -.832E+00   -.622E-04 0.152E-03 -.207E-03
   -.234E+01 -.390E+00 0.586E+02   0.230E+01 0.401E+00 -.584E+02   0.434E-01 -.112E-01 -.157E+00   -.201E-04 -.114E-04 -.776E-03
   0.340E+01 -.123E+01 -.599E+02   -.332E+01 0.119E+01 0.597E+02   -.784E-01 0.392E-01 0.161E+00   -.334E-04 -.970E-04 -.554E-03
   0.122E+02 -.146E+02 -.618E+02   -.124E+02 0.144E+02 0.611E+02   0.186E+00 0.170E+00 0.718E+00   0.683E-04 0.554E-04 0.460E-03
   0.434E+01 -.436E+01 -.382E+02   -.431E+01 0.432E+01 0.390E+02   -.259E-01 0.315E-01 -.824E+00   0.850E-04 -.239E-03 0.251E-03
   -.298E+01 0.358E+01 0.444E+02   0.296E+01 -.353E+01 -.448E+02   0.238E-01 -.481E-01 0.434E+00   0.428E-04 -.283E-03 -.529E-05
   -.955E+00 0.218E+02 0.325E+02   0.126E+01 -.218E+02 -.334E+02   -.301E+00 -.694E-01 0.894E+00   0.129E-03 0.523E-03 -.832E-03
   -.564E+01 -.212E+01 0.689E+02   0.548E+01 0.210E+01 -.684E+02   0.160E+00 0.172E-01 -.542E+00   0.595E-04 0.315E-03 0.878E-03
   0.100E+02 0.415E+02 0.219E+01   -.110E+02 -.408E+02 -.201E+01   0.101E+01 -.745E+00 -.176E+00   0.249E-04 -.481E-03 -.194E-03
   0.130E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.453E+01   0.953E+00 -.673E+00 0.145E+00   0.703E-04 -.615E-03 0.259E-03
   0.837E+01 0.455E+02 0.365E+01   -.931E+01 -.447E+02 -.311E+01   0.945E+00 -.759E+00 -.536E+00   0.241E-03 0.710E-03 0.202E-03
   -.789E+01 -.424E+02 -.107E+01   0.887E+01 0.416E+02 0.886E+00   -.981E+00 0.814E+00 0.184E+00   0.796E-04 -.902E-03 0.142E-03
   -.170E+02 -.295E+02 -.700E+01   0.188E+02 0.285E+02 0.681E+01   -.182E+01 0.100E+01 0.190E+00   -.180E-03 0.936E-04 -.496E-03
   -.103E+02 -.405E+02 0.233E+01   0.114E+02 0.397E+02 -.193E+01   -.104E+01 0.793E+00 -.396E+00   -.166E-04 0.275E-03 0.135E-03
   -.409E+02 -.129E+02 0.164E+01   0.408E+02 0.116E+02 -.155E+01   0.152E+00 0.124E+01 -.950E-01   0.583E-03 0.281E-03 -.706E-04
   -.437E+02 -.175E+02 0.190E+01   0.433E+02 0.162E+02 -.240E+01   0.328E+00 0.134E+01 0.503E+00   0.348E-03 0.203E-03 0.309E-03
   -.439E+02 -.123E+02 0.734E+00   0.436E+02 0.113E+02 -.152E+00   0.263E+00 0.102E+01 -.582E+00   -.764E-03 -.380E-03 0.211E-03
   0.398E+02 0.132E+02 -.585E+00   -.396E+02 -.119E+02 0.610E+00   -.193E+00 -.128E+01 -.262E-01   0.870E-03 0.377E-03 0.125E-03
   0.452E+02 -.451E+01 -.163E+01   -.453E+02 0.657E+01 0.176E+01   0.997E-01 -.206E+01 -.130E+00   -.298E-03 -.229E-03 -.574E-03
   0.412E+02 0.130E+02 0.254E+01   -.410E+02 -.117E+02 -.213E+01   -.197E+00 -.135E+01 -.411E+00   -.222E-03 -.235E-03 0.197E-03
   0.312E+02 -.287E+02 0.815E-02   -.300E+02 0.292E+02 0.171E+00   -.113E+01 -.524E+00 -.178E+00   -.415E-03 0.353E-03 -.839E-04
   0.321E+02 -.293E+02 -.583E+01   -.312E+02 0.297E+02 0.551E+01   -.836E+00 -.403E+00 0.328E+00   -.418E-03 0.448E-03 0.163E-03
   0.287E+02 -.356E+02 0.215E+01   -.275E+02 0.361E+02 -.143E+01   -.115E+01 -.538E+00 -.718E+00   0.555E-03 -.200E-03 0.790E-04
   -.302E+02 0.280E+02 0.125E+01   0.291E+02 -.286E+02 -.142E+01   0.119E+01 0.537E+00 0.179E+00   -.670E-03 0.505E-03 -.277E-04
   -.156E+02 0.169E+02 0.128E+02   0.155E+02 -.170E+02 -.105E+02   0.968E-01 0.581E-01 -.222E+01   0.101E-02 0.461E-03 0.421E-04
   -.319E+02 0.277E+02 0.353E+01   0.307E+02 -.282E+02 -.315E+01   0.120E+01 0.446E+00 -.387E+00   0.324E-03 -.108E-03 0.307E-03
   0.581E+00 0.127E+01 -.748E+02   -.660E+00 -.141E+01 0.827E+02   0.791E-01 0.137E+00 -.786E+01   -.148E-04 -.220E-04 -.539E-05
   0.163E+01 -.751E+00 -.773E+02   -.137E+01 0.193E+01 0.853E+02   -.260E+00 -.118E+01 -.802E+01   -.175E-04 -.325E-04 -.367E-04
   0.205E+00 0.104E+01 -.749E+02   -.233E+00 -.119E+01 0.828E+02   0.268E-01 0.150E+00 -.785E+01   -.737E-05 -.406E-05 0.180E-04
   0.280E+00 0.921E+00 -.751E+02   -.318E+00 -.104E+01 0.830E+02   0.372E-01 0.111E+00 -.785E+01   -.165E-04 0.168E-06 0.708E-05
   -.782E+01 -.117E+02 0.229E+02   0.938E+01 0.157E+02 -.255E+02   -.157E+01 -.403E+01 0.255E+01   -.185E-04 -.107E-03 0.949E-04
   0.642E+00 0.197E+01 -.739E+02   -.697E+00 -.222E+01 0.817E+02   0.563E-01 0.254E+00 -.783E+01   -.176E-04 -.119E-04 -.166E-04
   0.275E+01 0.731E+01 -.754E+02   -.309E+01 -.810E+01 0.833E+02   0.336E+00 0.793E+00 -.786E+01   -.304E-04 -.726E-04 -.113E-03
 -----------------------------------------------------------------------------------------------
   -.709E+01 -.148E+02 -.142E+03   0.227E-12 -.206E-12 -.256E-12   0.709E+01 0.148E+02 0.142E+03   0.705E-03 0.158E-04 0.999E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82734      0.69254      0.43168        -0.003508     -0.002886      0.000092
      2.75301      0.65010      7.37312         0.001226      0.001495     -0.000002
      2.82879      0.68524     14.24536         0.000907      0.002787     -0.001068
      1.89353      7.52656      6.37995        -0.000435      0.000082     -0.000449
      2.09974      7.58113     13.25249        -0.002769     -0.000857      0.000162
      1.90607      7.54330     20.20649         0.000491     -0.002523     -0.000114
      7.56555      2.11685      0.44697        -0.000196     -0.001867     -0.000075
      7.64472      2.09417      7.38222        -0.002160      0.001461     -0.001897
      7.50522      2.13304     14.28492         0.003461      0.000390      0.000455
     -2.70450      6.12317      6.36469        -0.001000      0.000192     -0.000593
     -2.90590      6.21476     13.21695         0.000202     -0.000456     -0.001237
     -2.73626      6.13276     20.18950        -0.002051     -0.001386     -0.000972
      3.94292      5.43824      0.41205        -0.000979     -0.003977     -0.001524
      3.93501      5.38689      7.32682         0.000782      0.003263      0.000434
      3.91415      5.31362     14.17663        -0.000966     -0.002958     -0.002171
      0.83026      2.92642      6.40954         0.000073     -0.001118      0.000630
      0.83794      2.92663     13.41276         0.007616      0.009921      0.002890
      0.83452      2.91281     20.23462        -0.000164      0.001945      0.001738
      1.91799      7.59944      3.88209        -0.000918     -0.001442     -0.000731
      1.93921      7.55355     10.76940         0.000791      0.002131      0.000276
      1.90145      7.58005     17.70376        -0.002974     -0.001636     -0.000620
      2.92912      0.72471      2.93303        -0.000490     -0.002043     -0.000129
      3.00405      0.71839      9.87121        -0.000553      0.001072     -0.000488
      2.91517      0.67588     16.74737         0.001908      0.000026     -0.001077
     -2.72960      6.15120      3.86357        -0.001620     -0.000722     -0.000639
     -2.74824      6.16481     10.73938         0.000320      0.000916     -0.000106
     -2.73268      6.14665     17.68721         0.001911     -0.000701     -0.001547
      7.45100      2.15839      2.94526        -0.001526     -0.001246     -0.000162
      7.37010      2.16142      9.86506         0.001177      0.000022     -0.001779
      7.44021      2.14564     16.78313        -0.000197     -0.000871      0.000265
      0.82545      2.73594      3.91234        -0.000487      0.000945     -0.000179
      0.76462      2.43420     10.98116        -0.000929     -0.002880      0.005200
      0.81343      2.77211     17.73996        -0.000485     -0.006779      0.002006
      3.96090      5.43729      2.91431        -0.000952     -0.001142     -0.001281
      3.96736      5.38402      9.83400         0.001010      0.003113      0.000224
      3.95785      5.51420     16.68539         0.001345      0.007971     -0.003263
     -0.84405      4.03112      1.70323        -0.001039     -0.001176      0.000367
     -0.82031      3.99962      8.68930         0.001443     -0.000035     -0.000588
     -0.87073      4.02695     15.54020         0.000215     -0.000091      0.001877
      5.62542      4.25160      5.10258         0.000075     -0.000476      0.000102
      5.69880      4.16541     11.98549         0.004306     -0.001716     -0.000679
      5.61237      4.24998     18.92303        -0.001732     -0.000854     -0.002641
      1.71251      5.52907      1.67696        -0.001334     -0.001868     -0.000713
      1.71372      5.53485      8.59745        -0.000009      0.001560     -0.000073
      1.70920      5.50974     15.47639         0.001204      0.000872      0.000192
      3.06338      2.74290      5.14256        -0.000746     -0.000413     -0.000058
      3.05161      2.66437     12.08295         0.001856      0.002957     -0.001011
      3.06362      2.73885     18.95504         0.000318     -0.002108      0.001082
     -0.86001      6.99616      1.65412        -0.000670     -0.002650     -0.000526
     -0.83347      6.99553      8.55764        -0.000673      0.000058     -0.000448
     -0.87802      6.96032     15.44032        -0.001069      0.001552     -0.002467
      5.65974      1.28806      5.16799        -0.001876     -0.002302     -0.001119
      5.66001      1.24429     12.06636         0.000580      0.001656      0.000588
      5.64048      1.27362     18.98118         0.000120     -0.000845      0.001488
      5.03088      1.03425      1.61062        -0.001964     -0.001701     -0.001800
      5.01779      1.04681      8.44463         0.000641      0.000101      0.000843
      5.02645      0.99682     15.42826         0.000910     -0.000487     -0.001566
     -0.25178      7.25551      5.12207        -0.000894     -0.001963     -0.000267
     -0.12955      7.17658     12.13744        -0.000440      0.002344     -0.001899
     -0.25036      7.23650     18.95537        -0.001714     -0.001020      0.002155
      6.15034      3.84094      1.62659        -0.001228     -0.001633     -0.000411
      6.16741      3.84109      8.48184        -0.000019      0.001770      0.000622
      6.12511      3.84803     15.48525         0.001404     -0.000435     -0.000341
     -1.36569      4.42830      5.09932        -0.000745      0.000065     -0.000007
     -1.36031      4.55457     12.07215         0.002749      0.001707     -0.000961
     -1.37728      4.43468     18.93397        -0.000702     -0.001841     -0.000305
      3.15775      3.40834      1.67429        -0.000984     -0.002696      0.000993
      3.10569      3.38022      8.60721         0.001862      0.002300     -0.000049
      3.16003      3.39052     15.57924         0.001872      0.002501      0.006073
      1.61649      4.86009      5.04127         0.000306     -0.000030      0.001351
      1.58163      4.72643     11.83463         0.001443      0.001624     -0.005025
      1.62877      4.86552     18.88190        -0.000455     -0.002256     -0.004462
      0.00438      0.00463      1.90381        -0.001336     -0.001779     -0.000312
      4.75444      8.24126      8.79767         0.001593      0.003437     -0.001252
      4.77586      8.28432     15.70942         0.002236      0.001228     -0.007788
     -0.00325     -0.00994      5.36711        -0.000416      0.000350     -0.001658
      9.64114      0.25443     12.09031        -0.001374      0.002652      0.009571
     -0.00001      0.00315     19.17003        -0.001224     -0.002100      0.001464
      1.19859      2.07279      1.67197        -0.000882     -0.001714      0.000307
      1.14945      2.03764      8.53255         0.002067      0.001865      0.001370
      1.21274      2.06140     15.58279         0.001546      0.002207      0.000478
      3.57370      6.19409      5.08605         0.000314     -0.000256     -0.000616
      3.54558      6.07137     12.00019         0.000470      0.003377     -0.000265
      3.58387      6.19814     18.94348        -0.000921     -0.001496     -0.000786
      7.16338      0.00265      1.66130        -0.001296     -0.001289     -0.000355
      7.14086     -0.00808      8.51962         0.001202      0.000671     -0.000533
      7.16921     -0.00550     15.53098         0.000675     -0.000860     -0.000360
      2.38380      0.00121      5.09152        -0.000088     -0.000377     -0.000086
      2.64394     -0.02324     12.03400        -0.001782      0.001210      0.000055
      2.39328     -0.00424     18.96303        -0.001405     -0.000923     -0.000211
     -3.57979      6.20308      1.64889        -0.000959     -0.001462     -0.000767
     -3.58524      6.19034      8.49742         0.000092      0.001717     -0.000011
      5.97172      6.21114     15.50207         0.002337     -0.000036     -0.001499
     -1.19871      2.06178      5.10349        -0.000412      0.000077     -0.000418
      7.93698      2.29719     12.06137        -0.002817      0.001976     -0.000651
     -1.19626      2.07375     18.98020        -0.000280     -0.001690      0.000436
      0.02184      5.48373      6.82270         0.000285     -0.000024     -0.000169
      0.05234      5.40073     13.81962         0.002186      0.001033     -0.000244
      0.01542      5.48995     20.69145        -0.000359     -0.003321     -0.000694
      4.74938      2.81771      6.79066         0.000909     -0.000871     -0.000367
      4.72645      2.78351     13.80703        -0.000700      0.002339      0.000551
      4.76250      2.78449     20.66879        -0.000803     -0.000063      0.000051
      4.79310      2.73239      3.38391        -0.000835     -0.001823     -0.000106
      4.75690      2.70554     10.24876         0.001048      0.000963     -0.000251
      4.79855      2.70093     17.26590         0.001407     -0.003626      0.000243
     -0.01581      5.55310      3.36478        -0.000130     -0.001543     -0.000228
     -0.01223      5.60428     10.25824         0.000266      0.001743     -0.000442
     -0.02056      5.54217     17.23391        -0.001524      0.002437     -0.000509
      3.67740      0.25478      1.65617        -0.001339     -0.001210     -0.000002
      3.67850      0.24955      8.54767        -0.000443      0.001841     -0.000375
      3.67079      0.22171     15.47303         0.001227     -0.000295     -0.001269
      1.10658      8.02643      5.13476        -0.000838      0.000620     -0.000516
      1.20135      7.99497     12.06015        -0.000940     -0.000126      0.000641
      1.10407      8.01505     18.96794        -0.000712     -0.002114      0.000629
      7.50165      3.05869      1.68050        -0.001283     -0.001927      0.000887
      7.50668      3.04998      8.59070         0.000137     -0.000558     -0.000399
      7.47227      3.06182     15.53582         0.002031      0.000818      0.000018
     -2.71420      5.21661      5.10329        -0.001573     -0.001417     -0.000211
     -2.75644      5.26817     12.00380         0.001344      0.001145      0.000043
     -2.72867      5.21909     18.93787        -0.000009     -0.000774     -0.001370
      3.15807      4.97099      1.67104        -0.000039     -0.002043      0.000248
      3.14358      4.94294      8.58722         0.002067      0.001825     -0.000518
      3.15519      4.95028     15.49201        -0.000396      0.002508      0.000205
      1.61664      3.29989      5.11949         0.001582     -0.000939      0.000422
      1.59591      3.19156     12.09122         0.002909      0.004415      0.005051
      1.62113      3.30558     18.95718        -0.000708     -0.001751     -0.000126
     -4.78932      8.24462      6.34483         0.000227      0.001141     -0.001104
      0.12972      0.42077     13.05606        -0.002945      0.000485      0.012660
     -0.00362     -0.01621     20.14888        -0.001770     -0.003614      0.001531
     -0.00040     -0.00982      2.88209        -0.001429     -0.002676     -0.000006
      0.41640      1.13741     11.60268        -0.001512      0.000761      0.012093
      4.76856      8.25272     16.68891         0.001590     -0.000344     -0.007348
      4.71287      8.14249      9.76738         0.002858      0.007486      0.002284
 -----------------------------------------------------------------------------------
    total drift:                                0.005418     -0.009175      0.001404


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75359969 eV

  energy  without entropy=     -941.75359969  energy(sigma->0) =     -941.75359969
 
 d Force = 0.4826042E-04[ 0.267E-04, 0.698E-04]  d Energy = 0.4791091E-04 0.350E-06
 d Force =-0.2864082E-01[-0.287E-01,-0.285E-01]  d Ewald  =-0.2864126E-01 0.445E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.43226     -2.23859     -0.11084
     -2.23859    -49.70393     -1.38033
     -0.11084     -1.38033    -48.87822
  FORCES: max atom, RMS     0.013007    0.003640
  FORCE total and by dimension    0.041981    0.012660
  Stress total and by dimension   84.965309   49.703934
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.850E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4824
 eigenvalue spectrum of G is  0.0543  4.9106


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.06 KBytes
  max/ min on nodes  :       5769.82       4783.83

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.22: real time    7.25


----------------------------------------- Iteration  121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.1340469E-04  (-0.8601122E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738456 magnetization 

 Broyden mixing:
  rms(total) = 0.57739E-02    rms(broyden)= 0.57314E-02
  rms(prec ) = 0.58889E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17329.99692735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10903981
  PAW double counting   =    101792.83911739  -101789.05606657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72952304
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75361359 eV

  energy without entropy =     -941.75361359  energy(sigma->0) =     -941.75361359


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2003571E-03  (-0.2242363E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738310 magnetization 

 Broyden mixing:
  rms(total) = 0.27531E-02    rms(broyden)= 0.27429E-02
  rms(prec ) = 0.28710E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9251
  0.9251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17330.00467383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10961221
  PAW double counting   =    101792.93984436  -101789.15708122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72226163
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75381395 eV

  energy without entropy =     -941.75381395  energy(sigma->0) =     -941.75381395


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  4988
 total energy-change (2. order) : 0.1385043E-04  (-0.6642291E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738138 magnetization 

 Broyden mixing:
  rms(total) = 0.17752E-02    rms(broyden)= 0.17740E-02
  rms(prec ) = 0.18586E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6495
  1.0394  2.2595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17330.00556697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10973239
  PAW double counting   =    101792.94079254  -101789.15811876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72138547
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75380010 eV

  energy without entropy =     -941.75380010  energy(sigma->0) =     -941.75380010


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.29: real time    0.29
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.20

 eigenvalue-minimisations  :  4051
 total energy-change (2. order) : 0.2792120E-05  (-0.4705706E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738218 magnetization 

 Broyden mixing:
  rms(total) = 0.65869E-03    rms(broyden)= 0.65793E-03
  rms(prec ) = 0.69862E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3163
  2.2249  0.8620  0.8620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17330.00423500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10970518
  PAW double counting   =    101792.90482406  -101789.12208532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72275240
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75379731 eV

  energy without entropy =     -941.75379731  energy(sigma->0) =     -941.75379731


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.52
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.94

 eigenvalue-minimisations  :  2756
 total energy-change (2. order) : 0.1267908E-05  (-0.2426340E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738120 magnetization 

 Broyden mixing:
  rms(total) = 0.36254E-03    rms(broyden)= 0.36250E-03
  rms(prec ) = 0.38380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4144
  2.2709  1.2245  1.2245  0.9378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17330.00533183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10977754
  PAW double counting   =    101792.90499052  -101789.12224870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72172974
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75379604 eV

  energy without entropy =     -941.75379604  energy(sigma->0) =     -941.75379604


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  121(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  3701
 total energy-change (2. order) :-0.4461617E-07  (-0.4813089E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8738120 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98765431
  -Hartree energ DENC   =    -17330.00626219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10983432
  PAW double counting   =    101792.90249813  -101789.11968125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72093126
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75379609 eV

  energy without entropy =     -941.75379609  energy(sigma->0) =     -941.75379609


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2355       2 -71.5233       3 -71.6045       4 -71.3372       5 -71.8463
       6 -71.2634       7 -71.2314       8 -71.4956       9 -71.6620      10 -71.3208
      11 -71.7919      12 -71.2456      13 -71.2340      14 -71.5248      15 -71.6302
      16 -71.3454      17 -71.8289      18 -71.2721      19 -71.2863      20 -71.8236
      21 -71.3474      22 -71.2067      23 -71.6022      24 -71.4724      25 -71.3034
      26 -71.8194      27 -71.3347      28 -71.2172      29 -71.6583      30 -71.5074
      31 -71.2888      32 -72.2965      33 -71.3596      34 -71.2023      35 -71.6035
      36 -71.4616      37 -71.4491      38 -71.8001      39 -71.7714      40 -71.5451
      41 -72.1143      42 -71.5352      43 -71.4415      44 -71.7514      45 -71.7884
      46 -71.5555      47 -72.0727      48 -71.5411      49 -71.4516      50 -71.7831
      51 -71.7545      52 -71.5320      53 -72.1422      54 -71.5436      55 -71.4276
      56 -71.7447      57 -71.7370      58 -71.5084      59 -72.1727      60 -71.5137
      61 -71.4263      62 -71.7433      63 -71.7438      64 -71.5128      65 -72.1355
      66 -71.5020      67 -71.4246      68 -71.7637      69 -71.7486      70 -71.5230
      71 -72.1545      72 -71.5152      73 -70.9000      74 -71.2887      75 -71.2020
      76 -70.9969      77 -73.8261      78 -70.9704      79 -44.2963      80 -44.7695
      81 -44.5172      82 -44.4131      83 -45.2996      84 -44.4163      85 -44.3097
      86 -44.5966      87 -44.6108      88 -44.4041      89 -45.0084      90 -44.3764
      91 -44.3068      92 -44.5943      93 -44.6229      94 -44.3901      95 -45.1445
      96 -44.3702      97 -44.8462      98 -45.0301      99 -44.6468     100 -44.6989
     101 -45.0320     102 -44.5735     103 -44.6605     104 -45.1035     105 -44.7792
     106 -44.5649     107 -44.9696     108 -44.7405     109 -86.2652     110 -86.5946
     111 -86.5779     112 -86.3530     113 -86.9214     114 -86.3508     115 -86.2670
     116 -86.6085     117 -86.5978     118 -86.3541     119 -86.8881     120 -86.3420
     121 -86.2615     122 -86.5974     123 -86.5932     124 -86.3643     125 -87.0200
     126 -86.3562     127 -35.7344     128 -37.7331     129 -35.6790     130 -35.6268
     131 -36.4007     132 -35.9008     133 -36.1039
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1505      2.00000
      6     -36.1480      2.00000
      7     -36.0966      2.00000
      8     -35.9537      2.00000
      9     -35.8950      2.00000
     10     -35.8877      2.00000
     11     -35.8585      2.00000
     12     -35.8249      2.00000
     13     -35.7702      2.00000
     14     -35.7587      2.00000
     15     -35.7466      2.00000
     16     -35.7364      2.00000
     17     -35.7242      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6844      2.00000
     21     -35.6519      2.00000
     22     -35.5390      2.00000
     23     -35.5372      2.00000
     24     -35.5274      2.00000
     25     -35.5143      2.00000
     26     -35.5018      2.00000
     27     -35.4963      2.00000
     28     -35.4344      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.7867      2.00000
     32     -18.6430      2.00000
     33     -18.6135      2.00000
     34     -18.4035      2.00000
     35     -18.3524      2.00000
     36     -18.3156      2.00000
     37     -18.3041      2.00000
     38     -18.2826      2.00000
     39     -18.2387      2.00000
     40     -18.2252      2.00000
     41     -18.0912      2.00000
     42     -18.0787      2.00000
     43     -18.0396      2.00000
     44     -18.0359      2.00000
     45     -18.0213      2.00000
     46     -18.0127      2.00000
     47     -17.9638      2.00000
     48     -17.8836      2.00000
     49     -17.8825      2.00000
     50     -17.7014      2.00000
     51     -17.6136      2.00000
     52     -17.5694      2.00000
     53     -17.5328      2.00000
     54     -17.4997      2.00000
     55     -17.4596      2.00000
     56     -17.4363      2.00000
     57     -17.4187      2.00000
     58     -17.3645      2.00000
     59     -17.3538      2.00000
     60     -17.3456      2.00000
     61     -17.2990      2.00000
     62     -17.2886      2.00000
     63     -17.2798      2.00000
     64     -17.2634      2.00000
     65     -17.2298      2.00000
     66     -17.1949      2.00000
     67     -17.1890      2.00000
     68     -17.1820      2.00000
     69     -17.1753      2.00000
     70     -17.1685      2.00000
     71     -17.1537      2.00000
     72     -17.1324      2.00000
     73     -17.1077      2.00000
     74     -17.0969      2.00000
     75     -17.0757      2.00000
     76     -17.0595      2.00000
     77     -17.0567      2.00000
     78     -17.0502      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0080      2.00000
     82     -17.0038      2.00000
     83     -16.9990      2.00000
     84     -16.9915      2.00000
     85     -16.9736      2.00000
     86     -16.9679      2.00000
     87     -16.9520      2.00000
     88     -16.9501      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9095      2.00000
     92     -16.9019      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8812      2.00000
     96     -16.8780      2.00000
     97     -16.8638      2.00000
     98     -16.8475      2.00000
     99     -16.8346      2.00000
    100     -16.8267      2.00000
    101     -16.8232      2.00000
    102     -16.8203      2.00000
    103     -16.8173      2.00000
    104     -16.7883      2.00000
    105     -16.7765      2.00000
    106     -16.7698      2.00000
    107     -16.7627      2.00000
    108     -16.7577      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7218      2.00000
    112     -16.7079      2.00000
    113     -16.6923      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6777      2.00000
    117     -16.6718      2.00000
    118     -16.6655      2.00000
    119     -16.6626      2.00000
    120     -16.6533      2.00000
    121     -16.6360      2.00000
    122     -16.6314      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5729      2.00000
    126     -16.5640      2.00000
    127     -16.5557      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5370      2.00000
    132     -16.4619      2.00000
    133     -16.4575      2.00000
    134     -16.4422      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3408      2.00000
    140     -15.8841      2.00000
    141     -15.7449      2.00000
    142     -15.7382      2.00000
    143     -15.7144      2.00000
    144     -15.5901      2.00000
    145     -15.5701      2.00000
    146     -15.5323      2.00000
    147     -15.4664      2.00000
    148     -15.4346      2.00000
    149     -15.4070      2.00000
    150     -15.3866      2.00000
    151     -15.3770      2.00000
    152     -15.3683      2.00000
    153     -15.3652      2.00000
    154     -15.3503      2.00000
    155     -15.3061      2.00000
    156     -15.2733      2.00000
    157     -15.2689      2.00000
    158     -15.2259      2.00000
    159     -15.2169      2.00000
    160     -15.2105      2.00000
    161     -15.2025      2.00000
    162     -15.1919      2.00000
    163     -15.1810      2.00000
    164     -15.1760      2.00000
    165     -15.1572      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1311      2.00000
    169     -15.1271      2.00000
    170     -15.0929      2.00000
    171     -15.0838      2.00000
    172     -15.0693      2.00000
    173     -15.0581      2.00000
    174     -15.0562      2.00000
    175     -15.0255      2.00000
    176     -14.9786      2.00000
    177     -14.9719      2.00000
    178     -14.9680      2.00000
    179     -14.9576      2.00000
    180     -14.9522      2.00000
    181     -14.9477      2.00000
    182     -14.9347      2.00000
    183     -14.9312      2.00000
    184     -14.9261      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8484      2.00000
    188     -14.8386      2.00000
    189     -14.8351      2.00000
    190     -14.8337      2.00000
    191     -14.8124      2.00000
    192     -14.7568      2.00000
    193     -14.7542      2.00000
    194     -14.7485      2.00000
    195     -14.7424      2.00000
    196     -14.5694      2.00000
    197     -14.5388      2.00000
    198     -14.4487      2.00000
    199      -6.5142      2.00000
    200      -5.5326      2.00000
    201      -5.2643      2.00000
    202      -5.2260      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9542      2.00000
    207      -4.9394      2.00000
    208      -4.9249      2.00000
    209      -4.9144      2.00000
    210      -4.8146      2.00000
    211      -4.7349      2.00000
    212      -4.7286      2.00000
    213      -4.6804      2.00000
    214      -4.6715      2.00000
    215      -4.6425      2.00000
    216      -4.5867      2.00000
    217      -4.5864      2.00000
    218      -3.5759      2.00000
    219      -3.3851      2.00000
    220      -3.3308      2.00000
    221      -3.2344      2.00000
    222      -3.1857      2.00000
    223      -3.0918      2.00000
    224      -3.0857      2.00000
    225      -3.0662      2.00000
    226      -3.0439      2.00000
    227      -3.0240      2.00000
    228      -3.0165      2.00000
    229      -2.9824      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8920      2.00000
    233      -2.8753      2.00000
    234      -2.8417      2.00000
    235      -2.8309      2.00000
    236      -2.8289      2.00000
    237      -2.8142      2.00000
    238      -2.8115      2.00000
    239      -2.7897      2.00000
    240      -2.7641      2.00000
    241      -2.7489      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7124      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6137      2.00000
    251      -2.5991      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5268      2.00000
    256      -2.5206      2.00000
    257      -2.4710      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3552      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3320      2.00000
    266      -2.3186      2.00000
    267      -2.2946      2.00000
    268      -2.2931      2.00000
    269      -2.2900      2.00000
    270      -2.2133      2.00000
    271      -2.1927      2.00000
    272      -2.1903      2.00000
    273      -2.1654      2.00000
    274      -2.1642      2.00000
    275      -2.0870      2.00000
    276      -1.9420      2.00000
    277      -1.6291      2.00000
    278      -1.4514      2.00000
    279      -1.3577      2.00000
    280      -1.2848      2.00000
    281      -1.1423      2.00000
    282      -1.0548      2.00000
    283      -1.0434      2.00000
    284      -0.9987      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8252      2.00000
    291      -0.8001      2.00000
    292      -0.7479      2.00000
    293      -0.7260      2.00000
    294      -0.7120      2.00000
    295      -0.7005      2.00000
    296      -0.6763      2.00000
    297      -0.6320      2.00000
    298      -0.6194      2.00000
    299      -0.6064      2.00000
    300      -0.6007      2.00000
    301      -0.5783      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5239      2.00000
    305      -0.5176      2.00000
    306      -0.5150      2.00000
    307      -0.4558      2.00000
    308      -0.4448      2.00000
    309      -0.4304      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4023      2.00000
    313      -0.3939      2.00000
    314      -0.3834      2.00000
    315      -0.3781      2.00000
    316      -0.3553      2.00000
    317      -0.3068      2.00000
    318      -0.2941      2.00000
    319      -0.2795      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2376      2.00000
    324      -0.2341      2.00000
    325      -0.1810      2.00000
    326      -0.1780      2.00000
    327      -0.1712      2.00000
    328      -0.1277      2.00000
    329      -0.1180      2.00000
    330      -0.1134      2.00000
    331      -0.1068      2.00000
    332      -0.1018      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0345      2.00000
    336      -0.0146      2.00000
    337      -0.0036      2.00000
    338       0.0092      2.00000
    339       0.0952      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1245      2.00000
    343       0.1406      2.00000
    344       0.1573      2.00000
    345       0.1964      2.00000
    346       0.1996      2.00000
    347       0.2151      2.00000
    348       0.2230      2.00000
    349       0.2495      2.00000
    350       0.2562      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2996      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3760      2.00000
    357       0.3974      2.00000
    358       0.4020      2.00000
    359       0.4156      2.00000
    360       0.4292      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5163      2.00000
    364       0.5179      2.00000
    365       0.5711      2.00000
    366       0.6488      2.00000
    367       0.6508      2.00000
    368       0.7287      2.00000
    369       0.7770      2.00000
    370       0.8169      2.00000
    371       0.8443      2.00000
    372       0.8805      2.00000
    373       0.8887      2.00000
    374       0.9089      2.00000
    375       0.9524      2.00000
    376       0.9822      2.00000
    377       0.9878      2.00000
    378       1.0066      2.00000
    379       1.0323      2.00000
    380       1.0711      2.00000
    381       1.0959      2.00000
    382       1.1178      2.00000
    383       1.1346      2.00000
    384       1.1401      2.00000
    385       1.1575      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2431      2.00000
    391       1.2592      2.00000
    392       1.2679      2.00000
    393       1.2765      2.00000
    394       1.2823      2.00000
    395       1.3275      2.00000
    396       1.3376      2.00000
    397       1.3778      2.00000
    398       1.3924      2.00000
    399       1.4231      2.00000
    400       1.4392      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4632      2.00000
    404       1.4686      2.00000
    405       1.4796      2.00000
    406       1.4983      2.00000
    407       1.5055      2.00000
    408       1.5389      2.00000
    409       1.5514      2.00000
    410       1.5573      2.00000
    411       1.5765      2.00000
    412       1.5822      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6898      2.00000
    419       1.7153      2.00000
    420       1.7446      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8076      2.00000
    424       1.8111      2.00000
    425       1.8347      2.00000
    426       1.8792      2.00000
    427       1.9104      2.00000
    428       1.9161      2.00000
    429       1.9244      2.00000
    430       1.9910      2.00000
    431       1.9926      2.00000
    432       2.0130      2.00000
    433       6.8272      0.00000
    434       7.6268      0.00000
    435       7.7325      0.00000
    436       8.0562      0.00000
    437       8.1466      0.00000
    438       8.1959      0.00000
    439       8.2248      0.00000
    440       8.4046      0.00000
    441       8.4540      0.00000
    442       8.5006      0.00000
    443       8.5253      0.00000
    444       8.5585      0.00000
    445       8.5680      0.00000
    446       8.5747      0.00000
    447       8.6106      0.00000
    448       8.6628      0.00000
    449       8.6776      0.00000
    450       8.7046      0.00000
    451       8.7126      0.00000
    452       8.7504      0.00000
    453       8.7665      0.00000
    454       8.7726      0.00000
    455       8.8367      0.00000
    456       8.8435      0.00000
    457       8.8587      0.00000
    458       8.8620      0.00000
    459       8.9019      0.00000
    460       8.9300      0.00000
    461       8.9384      0.00000
    462       8.9509      0.00000
    463       8.9607      0.00000
    464       8.9774      0.00000
    465       8.9867      0.00000
    466       8.9983      0.00000
    467       9.0428      0.00000
    468       9.0750      0.00000
    469       9.1153      0.00000
    470       9.1246      0.00000
    471       9.1409      0.00000
    472       9.1697      0.00000
    473       9.1810      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2673      0.00000
    478       9.2740      0.00000
    479       9.2892      0.00000
    480       9.3094      0.00000
    481       9.3141      0.00000
    482       9.3215      0.00000
    483       9.3312      0.00000
    484       9.3509      0.00000
    485       9.3653      0.00000
    486       9.3884      0.00000
    487       9.4007      0.00000
    488       9.4237      0.00000
    489       9.4454      0.00000
    490       9.4542      0.00000
    491       9.4630      0.00000
    492       9.4787      0.00000
    493       9.4897      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5818      0.00000
    500       9.5902      0.00000
    501       9.6007      0.00000
    502       9.6266      0.00000
    503       9.6289      0.00000
    504       9.6530      0.00000
    505       9.6655      0.00000
    506       9.6782      0.00000
    507       9.6837      0.00000
    508       9.6968      0.00000
    509       9.7092      0.00000
    510       9.7275      0.00000
    511       9.7375      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8163      0.00000
    518       9.8374      0.00000
    519       9.8564      0.00000
    520       9.8616      0.00000
    521       9.8790      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1504      2.00000
      6     -36.1481      2.00000
      7     -36.0966      2.00000
      8     -35.9537      2.00000
      9     -35.8950      2.00000
     10     -35.8876      2.00000
     11     -35.8585      2.00000
     12     -35.8249      2.00000
     13     -35.7702      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7364      2.00000
     17     -35.7243      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6844      2.00000
     21     -35.6519      2.00000
     22     -35.5390      2.00000
     23     -35.5372      2.00000
     24     -35.5274      2.00000
     25     -35.5143      2.00000
     26     -35.5018      2.00000
     27     -35.4963      2.00000
     28     -35.4344      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.8103      2.00000
     32     -18.6936      2.00000
     33     -18.5603      2.00000
     34     -18.3713      2.00000
     35     -18.3563      2.00000
     36     -18.3227      2.00000
     37     -18.3152      2.00000
     38     -18.2531      2.00000
     39     -18.2381      2.00000
     40     -18.1953      2.00000
     41     -18.1109      2.00000
     42     -18.1047      2.00000
     43     -18.0446      2.00000
     44     -18.0316      2.00000
     45     -18.0091      2.00000
     46     -17.9921      2.00000
     47     -17.9814      2.00000
     48     -17.9123      2.00000
     49     -17.8507      2.00000
     50     -17.6756      2.00000
     51     -17.6432      2.00000
     52     -17.5395      2.00000
     53     -17.5257      2.00000
     54     -17.5060      2.00000
     55     -17.4783      2.00000
     56     -17.4523      2.00000
     57     -17.3909      2.00000
     58     -17.3705      2.00000
     59     -17.3359      2.00000
     60     -17.3269      2.00000
     61     -17.3151      2.00000
     62     -17.3044      2.00000
     63     -17.2875      2.00000
     64     -17.2305      2.00000
     65     -17.2143      2.00000
     66     -17.2061      2.00000
     67     -17.2008      2.00000
     68     -17.1843      2.00000
     69     -17.1781      2.00000
     70     -17.1666      2.00000
     71     -17.1528      2.00000
     72     -17.1455      2.00000
     73     -17.1215      2.00000
     74     -17.1104      2.00000
     75     -17.0817      2.00000
     76     -17.0697      2.00000
     77     -17.0646      2.00000
     78     -17.0410      2.00000
     79     -17.0394      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0100      2.00000
     83     -16.9964      2.00000
     84     -16.9904      2.00000
     85     -16.9807      2.00000
     86     -16.9666      2.00000
     87     -16.9626      2.00000
     88     -16.9568      2.00000
     89     -16.9451      2.00000
     90     -16.9287      2.00000
     91     -16.9202      2.00000
     92     -16.9149      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8824      2.00000
     96     -16.8608      2.00000
     97     -16.8558      2.00000
     98     -16.8482      2.00000
     99     -16.8410      2.00000
    100     -16.8231      2.00000
    101     -16.8182      2.00000
    102     -16.8079      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7833      2.00000
    106     -16.7740      2.00000
    107     -16.7595      2.00000
    108     -16.7551      2.00000
    109     -16.7453      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7127      2.00000
    113     -16.7061      2.00000
    114     -16.7034      2.00000
    115     -16.6905      2.00000
    116     -16.6884      2.00000
    117     -16.6731      2.00000
    118     -16.6689      2.00000
    119     -16.6481      2.00000
    120     -16.6324      2.00000
    121     -16.6243      2.00000
    122     -16.6203      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5716      2.00000
    127     -16.5666      2.00000
    128     -16.5537      2.00000
    129     -16.5475      2.00000
    130     -16.5365      2.00000
    131     -16.5284      2.00000
    132     -16.4805      2.00000
    133     -16.4661      2.00000
    134     -16.4350      2.00000
    135     -16.4262      2.00000
    136     -16.4023      2.00000
    137     -16.3944      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8713      2.00000
    141     -15.7655      2.00000
    142     -15.7488      2.00000
    143     -15.6722      2.00000
    144     -15.5798      2.00000
    145     -15.5486      2.00000
    146     -15.5265      2.00000
    147     -15.4937      2.00000
    148     -15.4581      2.00000
    149     -15.4059      2.00000
    150     -15.3897      2.00000
    151     -15.3764      2.00000
    152     -15.3684      2.00000
    153     -15.3583      2.00000
    154     -15.3416      2.00000
    155     -15.3021      2.00000
    156     -15.2896      2.00000
    157     -15.2786      2.00000
    158     -15.2453      2.00000
    159     -15.2137      2.00000
    160     -15.2061      2.00000
    161     -15.2003      2.00000
    162     -15.1958      2.00000
    163     -15.1894      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1670      2.00000
    167     -15.1497      2.00000
    168     -15.1392      2.00000
    169     -15.1074      2.00000
    170     -15.0947      2.00000
    171     -15.0773      2.00000
    172     -15.0689      2.00000
    173     -15.0492      2.00000
    174     -15.0402      2.00000
    175     -15.0303      2.00000
    176     -15.0074      2.00000
    177     -14.9941      2.00000
    178     -14.9853      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9362      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8949      2.00000
    185     -14.8816      2.00000
    186     -14.8673      2.00000
    187     -14.8561      2.00000
    188     -14.8450      2.00000
    189     -14.8279      2.00000
    190     -14.8219      2.00000
    191     -14.7904      2.00000
    192     -14.7653      2.00000
    193     -14.7548      2.00000
    194     -14.7403      2.00000
    195     -14.7231      2.00000
    196     -14.5574      2.00000
    197     -14.5287      2.00000
    198     -14.4517      2.00000
    199      -6.5226      2.00000
    200      -5.4199      2.00000
    201      -5.3327      2.00000
    202      -5.2458      2.00000
    203      -5.0851      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9539      2.00000
    208      -4.9329      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7878      2.00000
    212      -4.7450      2.00000
    213      -4.6975      2.00000
    214      -4.6773      2.00000
    215      -4.6642      2.00000
    216      -4.6008      2.00000
    217      -4.5332      2.00000
    218      -3.7069      2.00000
    219      -3.4739      2.00000
    220      -3.3768      2.00000
    221      -3.2547      2.00000
    222      -3.2059      2.00000
    223      -3.1530      2.00000
    224      -3.1338      2.00000
    225      -3.1097      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9602      2.00000
    231      -2.9575      2.00000
    232      -2.9497      2.00000
    233      -2.9352      2.00000
    234      -2.8991      2.00000
    235      -2.8555      2.00000
    236      -2.8325      2.00000
    237      -2.7915      2.00000
    238      -2.7723      2.00000
    239      -2.7679      2.00000
    240      -2.7364      2.00000
    241      -2.7275      2.00000
    242      -2.7202      2.00000
    243      -2.7018      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6681      2.00000
    247      -2.6424      2.00000
    248      -2.6312      2.00000
    249      -2.6226      2.00000
    250      -2.5890      2.00000
    251      -2.5814      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4893      2.00000
    257      -2.4793      2.00000
    258      -2.4432      2.00000
    259      -2.4172      2.00000
    260      -2.3917      2.00000
    261      -2.3879      2.00000
    262      -2.3737      2.00000
    263      -2.3417      2.00000
    264      -2.3325      2.00000
    265      -2.2933      2.00000
    266      -2.2850      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1999      2.00000
    270      -2.1859      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1207      2.00000
    274      -2.0795      2.00000
    275      -2.0223      2.00000
    276      -1.9440      2.00000
    277      -1.6219      2.00000
    278      -1.4832      2.00000
    279      -1.2253      2.00000
    280      -1.1517      2.00000
    281      -1.0903      2.00000
    282      -1.0350      2.00000
    283      -1.0040      2.00000
    284      -0.9891      2.00000
    285      -0.9587      2.00000
    286      -0.8694      2.00000
    287      -0.8510      2.00000
    288      -0.8379      2.00000
    289      -0.8092      2.00000
    290      -0.7845      2.00000
    291      -0.7704      2.00000
    292      -0.7440      2.00000
    293      -0.7336      2.00000
    294      -0.7210      2.00000
    295      -0.6909      2.00000
    296      -0.6823      2.00000
    297      -0.6762      2.00000
    298      -0.6369      2.00000
    299      -0.6214      2.00000
    300      -0.6074      2.00000
    301      -0.5845      2.00000
    302      -0.5588      2.00000
    303      -0.5509      2.00000
    304      -0.5441      2.00000
    305      -0.5321      2.00000
    306      -0.4894      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4069      2.00000
    312      -0.3805      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3073      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1586      2.00000
    330      -0.1326      2.00000
    331      -0.1189      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0754      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0088      2.00000
    339       0.0307      2.00000
    340       0.0419      2.00000
    341       0.0600      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2033      2.00000
    348       0.2124      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2572      2.00000
    352       0.2788      2.00000
    353       0.3022      2.00000
    354       0.3300      2.00000
    355       0.3453      2.00000
    356       0.3779      2.00000
    357       0.4102      2.00000
    358       0.4232      2.00000
    359       0.4603      2.00000
    360       0.4750      2.00000
    361       0.4907      2.00000
    362       0.5312      2.00000
    363       0.5475      2.00000
    364       0.5578      2.00000
    365       0.6515      2.00000
    366       0.6703      2.00000
    367       0.6815      2.00000
    368       0.7038      2.00000
    369       0.7217      2.00000
    370       0.7552      2.00000
    371       0.8339      2.00000
    372       0.8583      2.00000
    373       0.9064      2.00000
    374       0.9218      2.00000
    375       0.9745      2.00000
    376       1.0076      2.00000
    377       1.0120      2.00000
    378       1.0477      2.00000
    379       1.0536      2.00000
    380       1.0915      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1567      2.00000
    384       1.1649      2.00000
    385       1.1911      2.00000
    386       1.2000      2.00000
    387       1.2199      2.00000
    388       1.2350      2.00000
    389       1.2521      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2915      2.00000
    394       1.3187      2.00000
    395       1.3376      2.00000
    396       1.3466      2.00000
    397       1.3683      2.00000
    398       1.3736      2.00000
    399       1.3978      2.00000
    400       1.4023      2.00000
    401       1.4138      2.00000
    402       1.4320      2.00000
    403       1.4422      2.00000
    404       1.4701      2.00000
    405       1.4740      2.00000
    406       1.4830      2.00000
    407       1.4983      2.00000
    408       1.5095      2.00000
    409       1.5129      2.00000
    410       1.5433      2.00000
    411       1.5522      2.00000
    412       1.5699      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6527      2.00000
    419       1.6934      2.00000
    420       1.6993      2.00000
    421       1.7152      2.00000
    422       1.7467      2.00000
    423       1.7660      2.00000
    424       1.7875      2.00000
    425       1.8019      2.00000
    426       1.8238      2.00000
    427       1.8300      2.00000
    428       1.8783      2.00000
    429       1.9336      2.00000
    430       1.9693      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2546      0.00000
    434       7.9470      0.00000
    435       8.0123      0.00000
    436       8.0721      0.00000
    437       8.0805      0.00000
    438       8.1601      0.00000
    439       8.2372      0.00000
    440       8.3496      0.00000
    441       8.4074      0.00000
    442       8.4382      0.00000
    443       8.4765      0.00000
    444       8.5107      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6104      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7430      0.00000
    453       8.7669      0.00000
    454       8.8013      0.00000
    455       8.8153      0.00000
    456       8.8286      0.00000
    457       8.8630      0.00000
    458       8.8849      0.00000
    459       8.9060      0.00000
    460       8.9144      0.00000
    461       8.9508      0.00000
    462       8.9798      0.00000
    463       8.9969      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0438      0.00000
    467       9.0721      0.00000
    468       9.0897      0.00000
    469       9.1108      0.00000
    470       9.1257      0.00000
    471       9.1478      0.00000
    472       9.1653      0.00000
    473       9.1768      0.00000
    474       9.2034      0.00000
    475       9.2197      0.00000
    476       9.2298      0.00000
    477       9.2380      0.00000
    478       9.2563      0.00000
    479       9.2610      0.00000
    480       9.2713      0.00000
    481       9.3007      0.00000
    482       9.3143      0.00000
    483       9.3321      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4149      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4415      0.00000
    493       9.4638      0.00000
    494       9.4803      0.00000
    495       9.4954      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5349      0.00000
    499       9.5521      0.00000
    500       9.5656      0.00000
    501       9.5739      0.00000
    502       9.6017      0.00000
    503       9.6090      0.00000
    504       9.6144      0.00000
    505       9.6246      0.00000
    506       9.6381      0.00000
    507       9.6435      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6859      0.00000
    511       9.7069      0.00000
    512       9.7119      0.00000
    513       9.7129      0.00000
    514       9.7325      0.00000
    515       9.7664      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8213      0.00000
    519       9.8423      0.00000
    520       9.8508      0.00000
    521       9.8566      0.00000
    522       9.8815      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1505      2.00000
      6     -36.1481      2.00000
      7     -36.0966      2.00000
      8     -35.9537      2.00000
      9     -35.8950      2.00000
     10     -35.8877      2.00000
     11     -35.8585      2.00000
     12     -35.8249      2.00000
     13     -35.7702      2.00000
     14     -35.7587      2.00000
     15     -35.7466      2.00000
     16     -35.7364      2.00000
     17     -35.7243      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6844      2.00000
     21     -35.6519      2.00000
     22     -35.5390      2.00000
     23     -35.5372      2.00000
     24     -35.5274      2.00000
     25     -35.5143      2.00000
     26     -35.5018      2.00000
     27     -35.4963      2.00000
     28     -35.4344      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.8184      2.00000
     32     -18.6500      2.00000
     33     -18.6007      2.00000
     34     -18.3732      2.00000
     35     -18.3535      2.00000
     36     -18.3232      2.00000
     37     -18.3076      2.00000
     38     -18.2613      2.00000
     39     -18.2264      2.00000
     40     -18.2069      2.00000
     41     -18.1146      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0296      2.00000
     45     -18.0166      2.00000
     46     -17.9936      2.00000
     47     -17.9832      2.00000
     48     -17.9133      2.00000
     49     -17.8497      2.00000
     50     -17.6540      2.00000
     51     -17.6288      2.00000
     52     -17.5714      2.00000
     53     -17.5243      2.00000
     54     -17.4879      2.00000
     55     -17.4691      2.00000
     56     -17.4316      2.00000
     57     -17.4190      2.00000
     58     -17.3935      2.00000
     59     -17.3545      2.00000
     60     -17.3292      2.00000
     61     -17.3113      2.00000
     62     -17.2997      2.00000
     63     -17.2674      2.00000
     64     -17.2212      2.00000
     65     -17.2174      2.00000
     66     -17.2113      2.00000
     67     -17.2052      2.00000
     68     -17.1923      2.00000
     69     -17.1825      2.00000
     70     -17.1689      2.00000
     71     -17.1627      2.00000
     72     -17.1320      2.00000
     73     -17.1209      2.00000
     74     -17.1008      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0565      2.00000
     78     -17.0457      2.00000
     79     -17.0382      2.00000
     80     -17.0266      2.00000
     81     -17.0145      2.00000
     82     -17.0083      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9748      2.00000
     86     -16.9697      2.00000
     87     -16.9655      2.00000
     88     -16.9602      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9189      2.00000
     92     -16.9118      2.00000
     93     -16.8945      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8653      2.00000
     97     -16.8552      2.00000
     98     -16.8445      2.00000
     99     -16.8429      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8127      2.00000
    103     -16.7910      2.00000
    104     -16.7897      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7352      2.00000
    112     -16.7215      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6941      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6589      2.00000
    119     -16.6446      2.00000
    120     -16.6346      2.00000
    121     -16.6266      2.00000
    122     -16.6138      2.00000
    123     -16.5935      2.00000
    124     -16.5931      2.00000
    125     -16.5766      2.00000
    126     -16.5686      2.00000
    127     -16.5643      2.00000
    128     -16.5528      2.00000
    129     -16.5467      2.00000
    130     -16.5365      2.00000
    131     -16.5276      2.00000
    132     -16.4898      2.00000
    133     -16.4644      2.00000
    134     -16.4340      2.00000
    135     -16.4298      2.00000
    136     -16.3992      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3349      2.00000
    140     -15.8668      2.00000
    141     -15.7598      2.00000
    142     -15.7277      2.00000
    143     -15.6895      2.00000
    144     -15.5984      2.00000
    145     -15.5604      2.00000
    146     -15.5352      2.00000
    147     -15.4946      2.00000
    148     -15.4410      2.00000
    149     -15.4074      2.00000
    150     -15.3932      2.00000
    151     -15.3823      2.00000
    152     -15.3743      2.00000
    153     -15.3491      2.00000
    154     -15.3293      2.00000
    155     -15.3162      2.00000
    156     -15.2860      2.00000
    157     -15.2684      2.00000
    158     -15.2385      2.00000
    159     -15.2210      2.00000
    160     -15.2136      2.00000
    161     -15.1988      2.00000
    162     -15.1950      2.00000
    163     -15.1836      2.00000
    164     -15.1784      2.00000
    165     -15.1736      2.00000
    166     -15.1625      2.00000
    167     -15.1560      2.00000
    168     -15.1355      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0687      2.00000
    173     -15.0476      2.00000
    174     -15.0399      2.00000
    175     -15.0268      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9894      2.00000
    179     -14.9753      2.00000
    180     -14.9593      2.00000
    181     -14.9333      2.00000
    182     -14.9225      2.00000
    183     -14.9116      2.00000
    184     -14.8915      2.00000
    185     -14.8876      2.00000
    186     -14.8656      2.00000
    187     -14.8551      2.00000
    188     -14.8401      2.00000
    189     -14.8307      2.00000
    190     -14.8207      2.00000
    191     -14.7898      2.00000
    192     -14.7641      2.00000
    193     -14.7568      2.00000
    194     -14.7393      2.00000
    195     -14.7244      2.00000
    196     -14.5578      2.00000
    197     -14.5283      2.00000
    198     -14.4517      2.00000
    199      -6.5204      2.00000
    200      -5.4210      2.00000
    201      -5.3069      2.00000
    202      -5.2853      2.00000
    203      -5.0866      2.00000
    204      -5.0723      2.00000
    205      -4.9875      2.00000
    206      -4.9635      2.00000
    207      -4.9582      2.00000
    208      -4.9375      2.00000
    209      -4.8807      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7485      2.00000
    213      -4.7037      2.00000
    214      -4.6742      2.00000
    215      -4.6629      2.00000
    216      -4.6010      2.00000
    217      -4.5339      2.00000
    218      -3.6561      2.00000
    219      -3.4769      2.00000
    220      -3.3997      2.00000
    221      -3.2732      2.00000
    222      -3.2475      2.00000
    223      -3.1936      2.00000
    224      -3.1383      2.00000
    225      -3.0886      2.00000
    226      -3.0643      2.00000
    227      -3.0479      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9717      2.00000
    231      -2.9651      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9097      2.00000
    235      -2.8599      2.00000
    236      -2.8246      2.00000
    237      -2.7977      2.00000
    238      -2.7892      2.00000
    239      -2.7647      2.00000
    240      -2.7353      2.00000
    241      -2.7272      2.00000
    242      -2.7199      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6209      2.00000
    249      -2.6151      2.00000
    250      -2.5868      2.00000
    251      -2.5710      2.00000
    252      -2.5674      2.00000
    253      -2.5523      2.00000
    254      -2.5360      2.00000
    255      -2.5101      2.00000
    256      -2.4914      2.00000
    257      -2.4754      2.00000
    258      -2.4443      2.00000
    259      -2.4185      2.00000
    260      -2.3897      2.00000
    261      -2.3836      2.00000
    262      -2.3714      2.00000
    263      -2.3430      2.00000
    264      -2.3273      2.00000
    265      -2.3066      2.00000
    266      -2.2795      2.00000
    267      -2.2511      2.00000
    268      -2.2171      2.00000
    269      -2.1960      2.00000
    270      -2.1853      2.00000
    271      -2.1751      2.00000
    272      -2.1432      2.00000
    273      -2.1219      2.00000
    274      -2.0825      2.00000
    275      -2.0191      2.00000
    276      -1.9457      2.00000
    277      -1.6218      2.00000
    278      -1.4424      2.00000
    279      -1.2251      2.00000
    280      -1.1643      2.00000
    281      -1.0983      2.00000
    282      -1.0653      2.00000
    283      -0.9997      2.00000
    284      -0.9869      2.00000
    285      -0.9601      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8429      2.00000
    289      -0.8026      2.00000
    290      -0.7893      2.00000
    291      -0.7684      2.00000
    292      -0.7454      2.00000
    293      -0.7395      2.00000
    294      -0.7245      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6413      2.00000
    299      -0.6326      2.00000
    300      -0.6208      2.00000
    301      -0.6001      2.00000
    302      -0.5604      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5387      2.00000
    306      -0.4924      2.00000
    307      -0.4772      2.00000
    308      -0.4503      2.00000
    309      -0.4482      2.00000
    310      -0.4215      2.00000
    311      -0.3908      2.00000
    312      -0.3839      2.00000
    313      -0.3795      2.00000
    314      -0.3632      2.00000
    315      -0.3402      2.00000
    316      -0.3231      2.00000
    317      -0.3073      2.00000
    318      -0.3014      2.00000
    319      -0.2848      2.00000
    320      -0.2794      2.00000
    321      -0.2689      2.00000
    322      -0.2409      2.00000
    323      -0.2366      2.00000
    324      -0.2260      2.00000
    325      -0.2146      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1528      2.00000
    330      -0.1405      2.00000
    331      -0.1199      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0682      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0071      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0512      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2031      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2541      2.00000
    352       0.2786      2.00000
    353       0.3033      2.00000
    354       0.3355      2.00000
    355       0.3422      2.00000
    356       0.3839      2.00000
    357       0.4036      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4796      2.00000
    361       0.4917      2.00000
    362       0.5197      2.00000
    363       0.5513      2.00000
    364       0.5602      2.00000
    365       0.6538      2.00000
    366       0.6804      2.00000
    367       0.6986      2.00000
    368       0.7101      2.00000
    369       0.7256      2.00000
    370       0.7503      2.00000
    371       0.8280      2.00000
    372       0.8633      2.00000
    373       0.9073      2.00000
    374       0.9526      2.00000
    375       0.9539      2.00000
    376       0.9980      2.00000
    377       1.0079      2.00000
    378       1.0418      2.00000
    379       1.0580      2.00000
    380       1.0888      2.00000
    381       1.1025      2.00000
    382       1.1299      2.00000
    383       1.1396      2.00000
    384       1.1502      2.00000
    385       1.1795      2.00000
    386       1.2162      2.00000
    387       1.2171      2.00000
    388       1.2434      2.00000
    389       1.2469      2.00000
    390       1.2605      2.00000
    391       1.2643      2.00000
    392       1.2886      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3726      2.00000
    398       1.3774      2.00000
    399       1.3857      2.00000
    400       1.4143      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4450      2.00000
    404       1.4536      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4962      2.00000
    408       1.5085      2.00000
    409       1.5204      2.00000
    410       1.5355      2.00000
    411       1.5554      2.00000
    412       1.5797      2.00000
    413       1.5924      2.00000
    414       1.6056      2.00000
    415       1.6223      2.00000
    416       1.6262      2.00000
    417       1.6480      2.00000
    418       1.6623      2.00000
    419       1.6871      2.00000
    420       1.7040      2.00000
    421       1.7206      2.00000
    422       1.7475      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8038      2.00000
    426       1.8233      2.00000
    427       1.8327      2.00000
    428       1.8762      2.00000
    429       1.9340      2.00000
    430       1.9693      2.00000
    431       1.9892      2.00000
    432       2.0457      2.00000
    433       7.2619      0.00000
    434       7.8711      0.00000
    435       8.0175      0.00000
    436       8.0876      0.00000
    437       8.1091      0.00000
    438       8.1499      0.00000
    439       8.2931      0.00000
    440       8.3760      0.00000
    441       8.3901      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5070      0.00000
    445       8.5354      0.00000
    446       8.5781      0.00000
    447       8.6318      0.00000
    448       8.6439      0.00000
    449       8.6817      0.00000
    450       8.7107      0.00000
    451       8.7407      0.00000
    452       8.7476      0.00000
    453       8.7572      0.00000
    454       8.7751      0.00000
    455       8.8202      0.00000
    456       8.8390      0.00000
    457       8.8689      0.00000
    458       8.8872      0.00000
    459       8.9167      0.00000
    460       8.9193      0.00000
    461       8.9394      0.00000
    462       8.9492      0.00000
    463       8.9893      0.00000
    464       9.0104      0.00000
    465       9.0352      0.00000
    466       9.0367      0.00000
    467       9.0594      0.00000
    468       9.0847      0.00000
    469       9.1077      0.00000
    470       9.1282      0.00000
    471       9.1404      0.00000
    472       9.1455      0.00000
    473       9.1631      0.00000
    474       9.1858      0.00000
    475       9.1966      0.00000
    476       9.2173      0.00000
    477       9.2307      0.00000
    478       9.2526      0.00000
    479       9.2740      0.00000
    480       9.2881      0.00000
    481       9.2982      0.00000
    482       9.3040      0.00000
    483       9.3261      0.00000
    484       9.3418      0.00000
    485       9.3562      0.00000
    486       9.3668      0.00000
    487       9.3821      0.00000
    488       9.3852      0.00000
    489       9.4032      0.00000
    490       9.4210      0.00000
    491       9.4370      0.00000
    492       9.4444      0.00000
    493       9.4683      0.00000
    494       9.4969      0.00000
    495       9.5043      0.00000
    496       9.5223      0.00000
    497       9.5277      0.00000
    498       9.5534      0.00000
    499       9.5555      0.00000
    500       9.5617      0.00000
    501       9.5751      0.00000
    502       9.5893      0.00000
    503       9.5969      0.00000
    504       9.6162      0.00000
    505       9.6256      0.00000
    506       9.6331      0.00000
    507       9.6385      0.00000
    508       9.6504      0.00000
    509       9.6697      0.00000
    510       9.6924      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7247      0.00000
    514       9.7421      0.00000
    515       9.7584      0.00000
    516       9.7758      0.00000
    517       9.8154      0.00000
    518       9.8251      0.00000
    519       9.8429      0.00000
    520       9.8580      0.00000
    521       9.8624      0.00000
    522       9.8842      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4148      2.00000
      2     -36.2915      2.00000
      3     -36.2131      2.00000
      4     -36.1537      2.00000
      5     -36.1505      2.00000
      6     -36.1480      2.00000
      7     -36.0966      2.00000
      8     -35.9537      2.00000
      9     -35.8950      2.00000
     10     -35.8877      2.00000
     11     -35.8585      2.00000
     12     -35.8249      2.00000
     13     -35.7702      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7363      2.00000
     17     -35.7243      2.00000
     18     -35.7215      2.00000
     19     -35.6921      2.00000
     20     -35.6844      2.00000
     21     -35.6519      2.00000
     22     -35.5390      2.00000
     23     -35.5372      2.00000
     24     -35.5274      2.00000
     25     -35.5143      2.00000
     26     -35.5018      2.00000
     27     -35.4963      2.00000
     28     -35.4344      2.00000
     29     -35.4311      2.00000
     30     -35.4210      2.00000
     31     -18.7941      2.00000
     32     -18.6552      2.00000
     33     -18.6155      2.00000
     34     -18.3781      2.00000
     35     -18.3618      2.00000
     36     -18.3317      2.00000
     37     -18.2946      2.00000
     38     -18.2687      2.00000
     39     -18.2386      2.00000
     40     -18.2051      2.00000
     41     -18.1117      2.00000
     42     -18.1013      2.00000
     43     -18.0416      2.00000
     44     -18.0371      2.00000
     45     -18.0170      2.00000
     46     -17.9948      2.00000
     47     -17.9771      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6692      2.00000
     51     -17.5792      2.00000
     52     -17.5511      2.00000
     53     -17.5287      2.00000
     54     -17.5221      2.00000
     55     -17.4826      2.00000
     56     -17.4118      2.00000
     57     -17.3921      2.00000
     58     -17.3729      2.00000
     59     -17.3482      2.00000
     60     -17.3305      2.00000
     61     -17.3145      2.00000
     62     -17.3125      2.00000
     63     -17.2870      2.00000
     64     -17.2384      2.00000
     65     -17.2139      2.00000
     66     -17.2120      2.00000
     67     -17.2050      2.00000
     68     -17.1909      2.00000
     69     -17.1739      2.00000
     70     -17.1734      2.00000
     71     -17.1601      2.00000
     72     -17.1373      2.00000
     73     -17.1257      2.00000
     74     -17.1111      2.00000
     75     -17.0860      2.00000
     76     -17.0727      2.00000
     77     -17.0647      2.00000
     78     -17.0418      2.00000
     79     -17.0367      2.00000
     80     -17.0220      2.00000
     81     -17.0150      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9826      2.00000
     85     -16.9714      2.00000
     86     -16.9654      2.00000
     87     -16.9545      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9159      2.00000
     93     -16.9043      2.00000
     94     -16.8943      2.00000
     95     -16.8846      2.00000
     96     -16.8653      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8292      2.00000
    101     -16.8220      2.00000
    102     -16.8040      2.00000
    103     -16.7933      2.00000
    104     -16.7869      2.00000
    105     -16.7802      2.00000
    106     -16.7747      2.00000
    107     -16.7692      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7169      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6973      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6494      2.00000
    120     -16.6394      2.00000
    121     -16.6229      2.00000
    122     -16.6151      2.00000
    123     -16.5955      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5696      2.00000
    127     -16.5646      2.00000
    128     -16.5495      2.00000
    129     -16.5441      2.00000
    130     -16.5393      2.00000
    131     -16.5313      2.00000
    132     -16.4822      2.00000
    133     -16.4670      2.00000
    134     -16.4305      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3987      2.00000
    138     -16.3629      2.00000
    139     -16.3340      2.00000
    140     -15.8889      2.00000
    141     -15.7438      2.00000
    142     -15.7235      2.00000
    143     -15.6810      2.00000
    144     -15.5907      2.00000
    145     -15.5603      2.00000
    146     -15.5509      2.00000
    147     -15.4737      2.00000
    148     -15.4573      2.00000
    149     -15.4117      2.00000
    150     -15.4089      2.00000
    151     -15.3680      2.00000
    152     -15.3612      2.00000
    153     -15.3440      2.00000
    154     -15.3340      2.00000
    155     -15.3208      2.00000
    156     -15.2911      2.00000
    157     -15.2734      2.00000
    158     -15.2407      2.00000
    159     -15.2179      2.00000
    160     -15.2067      2.00000
    161     -15.2006      2.00000
    162     -15.1951      2.00000
    163     -15.1886      2.00000
    164     -15.1751      2.00000
    165     -15.1711      2.00000
    166     -15.1648      2.00000
    167     -15.1615      2.00000
    168     -15.1324      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0828      2.00000
    172     -15.0687      2.00000
    173     -15.0475      2.00000
    174     -15.0422      2.00000
    175     -15.0240      2.00000
    176     -15.0071      2.00000
    177     -14.9969      2.00000
    178     -14.9828      2.00000
    179     -14.9769      2.00000
    180     -14.9576      2.00000
    181     -14.9343      2.00000
    182     -14.9215      2.00000
    183     -14.9131      2.00000
    184     -14.8898      2.00000
    185     -14.8861      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8270      2.00000
    190     -14.8205      2.00000
    191     -14.7900      2.00000
    192     -14.7663      2.00000
    193     -14.7553      2.00000
    194     -14.7407      2.00000
    195     -14.7245      2.00000
    196     -14.5571      2.00000
    197     -14.5278      2.00000
    198     -14.4522      2.00000
    199      -6.5151      2.00000
    200      -5.4326      2.00000
    201      -5.3324      2.00000
    202      -5.2421      2.00000
    203      -5.0824      2.00000
    204      -5.0785      2.00000
    205      -4.9863      2.00000
    206      -4.9732      2.00000
    207      -4.9656      2.00000
    208      -4.9331      2.00000
    209      -4.8779      2.00000
    210      -4.7986      2.00000
    211      -4.7918      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6601      2.00000
    216      -4.5998      2.00000
    217      -4.5347      2.00000
    218      -3.6539      2.00000
    219      -3.4363      2.00000
    220      -3.3952      2.00000
    221      -3.2739      2.00000
    222      -3.2392      2.00000
    223      -3.1620      2.00000
    224      -3.1059      2.00000
    225      -3.1018      2.00000
    226      -3.0811      2.00000
    227      -3.0784      2.00000
    228      -3.0126      2.00000
    229      -2.9952      2.00000
    230      -2.9777      2.00000
    231      -2.9568      2.00000
    232      -2.9242      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8277      2.00000
    237      -2.8138      2.00000
    238      -2.7809      2.00000
    239      -2.7603      2.00000
    240      -2.7465      2.00000
    241      -2.7449      2.00000
    242      -2.7225      2.00000
    243      -2.7135      2.00000
    244      -2.7050      2.00000
    245      -2.6947      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5804      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4770      2.00000
    258      -2.4404      2.00000
    259      -2.4160      2.00000
    260      -2.3985      2.00000
    261      -2.3846      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3358      2.00000
    265      -2.2969      2.00000
    266      -2.2823      2.00000
    267      -2.2519      2.00000
    268      -2.2206      2.00000
    269      -2.2019      2.00000
    270      -2.1832      2.00000
    271      -2.1810      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0788      2.00000
    275      -2.0170      2.00000
    276      -1.9447      2.00000
    277      -1.6227      2.00000
    278      -1.5125      2.00000
    279      -1.2286      2.00000
    280      -1.1333      2.00000
    281      -1.0920      2.00000
    282      -1.0396      2.00000
    283      -0.9777      2.00000
    284      -0.9657      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8697      2.00000
    288      -0.8233      2.00000
    289      -0.8030      2.00000
    290      -0.7883      2.00000
    291      -0.7665      2.00000
    292      -0.7607      2.00000
    293      -0.7224      2.00000
    294      -0.7138      2.00000
    295      -0.6936      2.00000
    296      -0.6820      2.00000
    297      -0.6749      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6240      2.00000
    301      -0.6095      2.00000
    302      -0.5567      2.00000
    303      -0.5503      2.00000
    304      -0.5348      2.00000
    305      -0.5197      2.00000
    306      -0.4910      2.00000
    307      -0.4698      2.00000
    308      -0.4588      2.00000
    309      -0.4476      2.00000
    310      -0.4242      2.00000
    311      -0.3817      2.00000
    312      -0.3804      2.00000
    313      -0.3762      2.00000
    314      -0.3593      2.00000
    315      -0.3486      2.00000
    316      -0.3216      2.00000
    317      -0.3106      2.00000
    318      -0.2965      2.00000
    319      -0.2880      2.00000
    320      -0.2764      2.00000
    321      -0.2651      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2253      2.00000
    325      -0.2153      2.00000
    326      -0.2081      2.00000
    327      -0.1788      2.00000
    328      -0.1653      2.00000
    329      -0.1397      2.00000
    330      -0.1300      2.00000
    331      -0.1232      2.00000
    332      -0.1115      2.00000
    333      -0.0869      2.00000
    334      -0.0629      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0052      2.00000
    338       0.0103      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0747      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1186      2.00000
    345       0.1587      2.00000
    346       0.1677      2.00000
    347       0.1996      2.00000
    348       0.2129      2.00000
    349       0.2206      2.00000
    350       0.2406      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3007      2.00000
    354       0.3357      2.00000
    355       0.3470      2.00000
    356       0.3846      2.00000
    357       0.4056      2.00000
    358       0.4232      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5512      2.00000
    364       0.5570      2.00000
    365       0.6495      2.00000
    366       0.6531      2.00000
    367       0.6804      2.00000
    368       0.7062      2.00000
    369       0.7232      2.00000
    370       0.8077      2.00000
    371       0.8219      2.00000
    372       0.8697      2.00000
    373       0.9096      2.00000
    374       0.9192      2.00000
    375       0.9543      2.00000
    376       0.9964      2.00000
    377       1.0241      2.00000
    378       1.0465      2.00000
    379       1.0548      2.00000
    380       1.0755      2.00000
    381       1.0881      2.00000
    382       1.1056      2.00000
    383       1.1460      2.00000
    384       1.1715      2.00000
    385       1.1952      2.00000
    386       1.2074      2.00000
    387       1.2232      2.00000
    388       1.2404      2.00000
    389       1.2479      2.00000
    390       1.2561      2.00000
    391       1.2725      2.00000
    392       1.2816      2.00000
    393       1.2927      2.00000
    394       1.3261      2.00000
    395       1.3390      2.00000
    396       1.3489      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3961      2.00000
    400       1.4052      2.00000
    401       1.4168      2.00000
    402       1.4297      2.00000
    403       1.4334      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5092      2.00000
    408       1.5139      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5759      2.00000
    413       1.5987      2.00000
    414       1.6093      2.00000
    415       1.6168      2.00000
    416       1.6248      2.00000
    417       1.6461      2.00000
    418       1.6670      2.00000
    419       1.6920      2.00000
    420       1.6993      2.00000
    421       1.7153      2.00000
    422       1.7387      2.00000
    423       1.7667      2.00000
    424       1.7810      2.00000
    425       1.8052      2.00000
    426       1.8229      2.00000
    427       1.8397      2.00000
    428       1.8710      2.00000
    429       1.9339      2.00000
    430       1.9687      2.00000
    431       1.9918      2.00000
    432       2.0462      2.00000
    433       7.2181      0.00000
    434       7.9370      0.00000
    435       7.9936      0.00000
    436       8.0553      0.00000
    437       8.1249      0.00000
    438       8.1389      0.00000
    439       8.2760      0.00000
    440       8.3354      0.00000
    441       8.4064      0.00000
    442       8.4696      0.00000
    443       8.4838      0.00000
    444       8.5116      0.00000
    445       8.5630      0.00000
    446       8.5977      0.00000
    447       8.6107      0.00000
    448       8.6378      0.00000
    449       8.6655      0.00000
    450       8.6967      0.00000
    451       8.7157      0.00000
    452       8.7381      0.00000
    453       8.7714      0.00000
    454       8.7956      0.00000
    455       8.8252      0.00000
    456       8.8435      0.00000
    457       8.8532      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9411      0.00000
    461       8.9582      0.00000
    462       8.9719      0.00000
    463       8.9957      0.00000
    464       9.0157      0.00000
    465       9.0299      0.00000
    466       9.0454      0.00000
    467       9.0545      0.00000
    468       9.0990      0.00000
    469       9.1156      0.00000
    470       9.1411      0.00000
    471       9.1538      0.00000
    472       9.1647      0.00000
    473       9.1858      0.00000
    474       9.2000      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2372      0.00000
    478       9.2419      0.00000
    479       9.2574      0.00000
    480       9.2649      0.00000
    481       9.2944      0.00000
    482       9.3124      0.00000
    483       9.3361      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3676      0.00000
    487       9.3759      0.00000
    488       9.3861      0.00000
    489       9.4035      0.00000
    490       9.4091      0.00000
    491       9.4339      0.00000
    492       9.4378      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4900      0.00000
    496       9.5215      0.00000
    497       9.5378      0.00000
    498       9.5518      0.00000
    499       9.5670      0.00000
    500       9.5747      0.00000
    501       9.5861      0.00000
    502       9.5977      0.00000
    503       9.6035      0.00000
    504       9.6143      0.00000
    505       9.6258      0.00000
    506       9.6486      0.00000
    507       9.6593      0.00000
    508       9.6623      0.00000
    509       9.6849      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7644      0.00000
    516       9.7801      0.00000
    517       9.7950      0.00000
    518       9.8073      0.00000
    519       9.8254      0.00000
    520       9.8522      0.00000
    521       9.8628      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.264  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.264  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.48287-16752.93382-15824.03906     3.84206     2.65612   -51.17106
  Hartree  5565.87426  5665.72753  6098.40453     3.64112     3.35292   -26.15928
  E(xc)   -4054.10395 -4053.41479 -4049.05092     0.14135    -0.23884    -0.09854
  Local   -1894.31439 -2177.96970 -3464.60860    -4.00784   -10.87566    72.55342
  n-local -2183.78889 -2182.87083 -2200.14325     0.08387     1.10433    -0.90213
  augment  1164.28152  1163.48579  1164.38201    -0.25914     0.13294     0.46549
  Kinetic 15142.20154 15124.37085 15062.28077    -5.67339     2.47895     5.19828
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42929   -49.70149   -48.87105    -2.23197    -1.38924    -0.11381
  in kB     -47.35770   -48.60175   -47.78968    -2.18258    -1.35850    -0.11130
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.345E-04 -.208E-03 -.529E-04
   0.977E+02 0.578E+01 0.984E+02   -.117E+03 0.268E+01 -.125E+03   0.197E+02 -.846E+01 0.267E+02   0.779E-04 0.159E-03 0.934E-04
   0.107E+03 0.729E+01 0.916E+02   -.125E+03 0.302E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.607E-04 0.121E-03 0.260E-03
   -.890E+02 0.378E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.318E-04 -.165E-05 0.764E-04
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   0.934E-04 0.155E-03 0.203E-03
   -.905E+02 -.572E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.123E-04 -.106E-03 -.182E-03
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.966E+00 0.200E+02 0.265E+02   -.107E-03 0.154E-04 -.449E-04
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.302E+01 0.205E+02 0.273E+02   -.104E-03 0.708E-04 0.532E-04
   -.656E+02 0.895E+02 0.846E+02   0.664E+02 -.110E+03 -.110E+03   -.823E+00 0.201E+02 0.250E+02   0.250E-03 0.609E-06 0.638E-04
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.267E+02   -.209E-04 0.415E-04 0.697E-04
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.354E+01 -.207E+02 -.274E+02   -.606E-04 0.196E-04 0.206E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.296E+00 -.197E+02 -.275E+02   -.164E-03 -.133E-06 0.645E-04
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   0.521E-04 -.306E-04 -.204E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   -.104E-03 0.607E-04 0.195E-03
   -.438E+02 -.917E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.783E+01 0.267E+02   0.247E-04 -.168E-03 0.178E-03
   0.417E+02 0.701E+02 -.103E+03   -.588E+02 -.777E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   0.545E-04 0.911E-06 0.954E-04
   0.561E+02 0.715E+02 -.968E+02   -.739E+02 -.775E+02 0.126E+03   0.178E+02 0.603E+01 -.292E+02   0.160E-03 0.197E-03 0.380E-03
   0.411E+02 0.754E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.827E+01 -.279E+02   -.247E-04 0.176E-03 -.138E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.215E-05 -.710E-04 -.563E-04
   -.995E+02 -.153E+01 0.998E+02   0.115E+03 -.798E+01 -.129E+03   -.160E+02 0.951E+01 0.288E+02   -.245E-04 0.215E-03 -.108E-03
   -.908E+02 -.188E+01 0.104E+03   0.107E+03 -.772E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.110E-03 -.930E-04 -.647E-04
   0.854E+02 0.117E+01 -.102E+03   -.101E+03 0.938E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.246E-04 -.904E-04 -.265E-04
   0.913E+02 0.204E+01 -.921E+02   -.106E+03 0.856E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.122E-03 0.177E-03 -.112E-03
   0.841E+02 0.700E+01 -.101E+03   -.100E+03 0.281E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.583E-05 0.126E-03 0.119E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.116E+00 -.199E+02 0.272E+02   -.161E-03 -.558E-04 -.595E-04
   0.577E+02 -.835E+02 0.997E+02   -.577E+02 0.103E+03 -.128E+03   0.336E-01 -.196E+02 0.283E+02   0.109E-03 -.164E-04 -.493E-05
   0.500E+02 -.791E+02 0.103E+03   -.497E+02 0.987E+02 -.129E+03   -.280E+00 -.196E+02 0.265E+02   0.111E-03 0.530E-05 0.213E-05
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.105E-03 0.299E-04 -.150E-03
   -.530E+02 0.814E+02 -.838E+02   0.502E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   0.161E-03 -.471E-05 0.422E-04
   -.504E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.843E+00 0.201E+02 -.280E+02   -.108E-03 -.458E-04 -.487E-04
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.705E-04 0.679E-04 -.154E-04
   0.534E+02 0.645E+02 0.110E+03   -.687E+02 -.741E+02 -.136E+03   0.153E+02 0.960E+01 0.259E+02   -.252E-03 -.240E-03 -.282E-03
   0.476E+02 0.821E+02 0.979E+02   -.650E+02 -.928E+02 -.124E+03   0.174E+02 0.107E+02 0.256E+02   0.156E-03 -.171E-03 0.520E-04
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   0.788E-04 0.928E-04 0.602E-05
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.404E-05 -.697E-04 -.169E-03
   -.425E+02 -.855E+02 -.981E+02   0.600E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   -.124E-03 0.188E-03 -.189E-03
   -.638E+02 -.239E+02 -.236E+01   0.896E+02 0.431E+02 0.283E+01   -.258E+02 -.192E+02 -.469E+00   0.118E-03 0.713E-04 -.969E-04
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.970E-04 -.100E-03 0.699E-04
   -.619E+02 -.251E+02 -.137E+01   0.878E+02 0.442E+02 0.209E+01   -.260E+02 -.192E+02 -.715E+00   -.402E-04 -.770E-04 0.825E-04
   0.619E+02 0.239E+02 0.238E+01   -.877E+02 -.429E+02 -.297E+01   0.258E+02 0.190E+02 0.588E+00   0.911E-04 0.254E-04 -.141E-04
   0.743E+02 0.183E+02 0.424E+00   -.977E+02 -.403E+02 -.878E+00   0.234E+02 0.220E+02 0.453E+00   0.194E-03 -.204E-03 0.202E-04
   0.657E+02 0.227E+02 0.453E+01   -.914E+02 -.418E+02 -.477E+01   0.257E+02 0.190E+02 0.234E+00   0.851E-04 0.144E-04 -.684E-04
   0.524E+02 -.420E+02 -.186E+01   -.819E+02 0.546E+02 0.205E+01   0.295E+02 -.127E+02 -.187E+00   -.165E-04 -.967E-04 -.149E-03
   0.537E+02 -.370E+02 -.502E+01   -.832E+02 0.504E+02 0.485E+01   0.295E+02 -.135E+02 0.172E+00   -.670E-04 -.457E-04 -.685E-04
   0.507E+02 -.524E+02 -.891E-01   -.799E+02 0.652E+02 0.753E+00   0.293E+02 -.128E+02 -.663E+00   0.440E-04 0.260E-04 0.170E-03
   -.525E+02 0.451E+02 0.113E+01   0.819E+02 -.578E+02 -.136E+01   -.294E+02 0.127E+02 0.232E+00   -.458E-04 -.502E-04 0.811E-04
   -.579E+02 0.250E+02 0.767E+01   0.885E+02 -.368E+02 -.838E+01   -.306E+02 0.118E+02 0.709E+00   -.143E-03 0.144E-03 -.189E-04
   -.526E+02 0.416E+02 0.357E+01   0.820E+02 -.544E+02 -.359E+01   -.294E+02 0.128E+02 0.182E-01   -.446E-04 -.685E-04 -.142E-03
   0.113E+02 0.667E+02 0.443E+01   -.763E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.408E+00   -.947E-04 0.756E-04 -.164E-03
   0.126E+02 0.709E+02 0.462E+01   -.845E+01 -.103E+03 -.549E+01   -.417E+01 0.317E+02 0.874E+00   -.470E-04 -.667E-04 -.116E-06
   0.915E+01 0.709E+02 0.128E+02   -.553E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.773E+00   -.822E-04 0.827E-06 0.653E-04
   -.982E+01 -.688E+02 -.655E+01   0.633E+01 0.101E+03 0.718E+01   0.349E+01 -.320E+02 -.633E+00   -.921E-04 0.441E-04 0.191E-04
   0.158E+02 -.550E+02 -.571E+01   -.233E+02 0.861E+02 0.598E+01   0.758E+01 -.312E+02 -.275E+00   0.149E-03 0.285E-04 0.359E-05
   -.115E+02 -.658E+02 -.439E+01   0.779E+01 0.976E+02 0.525E+01   0.370E+01 -.318E+02 -.866E+00   -.320E-04 0.741E-04 -.314E-04
   -.860E+02 0.132E+02 0.660E+01   0.115E+03 0.155E+01 -.779E+01   -.285E+02 -.148E+02 0.118E+01   0.221E-03 0.329E-04 -.176E-03
   -.845E+02 0.910E+01 0.163E+02   0.113E+03 0.616E+01 -.192E+02   -.283E+02 -.153E+02 0.287E+01   -.598E-04 0.519E-04 0.505E-04
   -.878E+02 0.176E+02 0.748E+01   0.116E+03 -.277E+01 -.838E+01   -.285E+02 -.148E+02 0.893E+00   -.265E-04 0.367E-04 0.129E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.130E+00   0.108E-03 0.102E-04 0.806E-04
   0.678E+02 0.102E+02 -.221E+02   -.940E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   -.810E-04 0.150E-03 -.139E-04
   0.854E+02 -.123E+02 0.245E+00   -.114E+03 -.252E+01 -.621E-01   0.285E+02 0.148E+02 -.181E+00   0.126E-03 -.352E-05 -.692E-04
   0.316E+02 -.811E+02 0.500E+01   -.586E+02 0.984E+02 -.604E+01   0.270E+02 -.172E+02 0.104E+01   -.202E-04 -.258E-04 -.164E-03
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.977E+02 -.886E+01   0.272E+02 -.174E+02 0.226E+01   0.598E-04 -.687E-04 0.103E-03
   0.326E+02 -.867E+02 0.433E+01   -.600E+02 0.104E+03 -.496E+01   0.273E+02 -.174E+02 0.628E+00   -.235E-04 0.921E-05 -.138E-04
   -.330E+02 0.817E+02 -.260E+01   0.601E+02 -.991E+02 0.222E+01   -.271E+02 0.174E+02 0.380E+00   0.302E-04 -.831E-04 0.692E-05
   -.566E+02 0.515E+02 -.155E+01   0.849E+02 -.648E+02 0.254E+01   -.283E+02 0.134E+02 -.987E+00   -.885E-04 -.781E-04 0.453E-05
   -.324E+02 0.801E+02 0.988E+00   0.595E+02 -.974E+02 -.940E+00   -.271E+02 0.172E+02 -.478E-01   -.436E-04 -.835E-05 0.147E-04
   0.546E+02 0.675E+02 -.361E+01   -.560E+02 -.995E+02 0.383E+01   0.140E+01 0.320E+02 -.226E+00   0.548E-04 0.218E-03 -.759E-04
   0.630E+02 0.684E+02 -.812E+01   -.652E+02 -.101E+03 0.812E+01   0.214E+01 0.321E+02 -.147E-05   -.711E-04 -.256E-03 0.109E-04
   0.517E+02 0.639E+02 -.137E+02   -.529E+02 -.958E+02 0.161E+02   0.121E+01 0.319E+02 -.248E+01   -.176E-04 -.206E-03 0.316E-03
   -.522E+02 -.672E+02 0.882E+01   0.535E+02 0.992E+02 -.109E+02   -.133E+01 -.320E+02 0.203E+01   -.748E-05 -.554E-05 0.498E-04
   -.403E+02 -.662E+02 0.278E+02   0.406E+02 0.983E+02 -.338E+02   -.320E+00 -.320E+02 0.600E+01   0.148E-04 -.491E-03 -.875E-04
   -.547E+02 -.686E+02 0.119E+02   0.561E+02 0.101E+03 -.134E+02   -.143E+01 -.321E+02 0.154E+01   0.269E-04 0.159E-03 -.187E-03
   -.133E-02 0.105E+00 0.308E+02   0.167E+00 0.425E+00 -.637E+02   -.167E+00 -.531E+00 0.329E+02   -.286E-04 -.110E-03 -.789E-04
   -.206E+01 -.221E+00 0.197E+02   0.340E+01 0.355E+01 -.527E+02   -.134E+01 -.332E+01 0.330E+02   0.103E-03 0.262E-03 0.616E-04
   0.238E+01 0.249E+01 0.513E+02   -.214E+01 -.163E+01 -.842E+02   -.239E+00 -.858E+00 0.329E+02   0.469E-04 0.928E-04 -.330E-03
   -.400E+00 0.287E+00 0.276E+02   0.723E+00 0.374E+00 -.605E+02   -.324E+00 -.661E+00 0.329E+02   0.538E-05 0.114E-04 -.432E-04
   0.391E+02 0.892E+02 0.241E+01   -.495E+02 -.118E+03 -.249E+02   0.103E+02 0.283E+02 0.225E+02   -.220E-04 0.286E-03 0.714E-03
   0.483E+00 -.145E+00 0.354E+02   -.329E+00 0.862E+00 -.683E+02   -.155E+00 -.719E+00 0.329E+02   -.959E-05 -.908E-04 0.527E-04
   0.107E+03 0.470E+02 0.403E+01   -.105E+03 -.479E+02 -.392E+01   -.192E+01 0.805E+00 -.106E+00   -.370E-03 -.125E-04 -.142E-04
   0.101E+03 0.345E+02 -.284E+02   -.989E+02 -.355E+02 0.270E+02   -.185E+01 0.101E+01 0.141E+01   0.170E-03 0.259E-03 0.704E-03
   0.115E+03 0.553E+02 0.197E+02   -.113E+03 -.560E+02 -.188E+02   -.185E+01 0.698E+00 -.883E+00   0.313E-03 0.893E-04 -.819E-04
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.753E+00 0.437E+00   -.891E-04 0.172E-05 -.376E-03
   -.123E+03 -.808E+02 -.899E+01   0.120E+03 0.796E+02 0.887E+01   0.318E+01 0.121E+01 0.118E+00   0.413E-03 0.238E-03 0.217E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.807E+00 -.554E+00   -.333E-03 -.544E-04 0.162E-03
   -.961E+02 0.689E+02 0.459E+01   0.958E+02 -.669E+02 -.456E+01   0.334E+00 -.207E+01 -.282E-01   -.205E-03 0.119E-03 -.189E-03
   -.972E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.137E+02   0.281E+00 -.188E+01 0.866E+00   -.204E-04 -.155E-04 0.113E-04
   -.977E+02 0.770E+02 0.262E+02   0.975E+02 -.750E+02 -.255E+02   0.145E+00 -.204E+01 -.707E+00   -.149E-04 0.483E-04 0.206E-03
   0.922E+02 -.699E+02 -.263E+01   -.919E+02 0.677E+02 0.241E+01   -.302E+00 0.212E+01 0.216E+00   -.158E-03 0.102E-03 0.958E-04
   0.108E+03 -.376E+02 -.306E+01   -.106E+03 0.358E+02 0.331E+01   -.220E+01 0.182E+01 -.249E+00   -.135E-03 -.580E-05 -.989E-04
   0.955E+02 -.695E+02 0.138E+02   -.953E+02 0.673E+02 -.132E+02   -.294E+00 0.213E+01 -.592E+00   -.773E-04 0.276E-04 -.373E-03
   -.117E+02 -.118E+03 0.607E+01   0.101E+02 0.116E+03 -.593E+01   0.162E+01 0.135E+01 -.142E+00   -.175E-03 -.612E-04 -.409E-03
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.573E+00   0.294E-03 0.534E-04 -.721E-04
   -.647E+01 -.118E+03 0.350E+02   0.488E+01 0.117E+03 -.340E+02   0.160E+01 0.122E+01 -.105E+01   0.131E-03 -.140E-03 -.965E-04
   0.128E+02 0.113E+03 -.474E+01   -.112E+02 -.112E+03 0.435E+01   -.164E+01 -.129E+01 0.385E+00   0.329E-04 0.108E-03 0.891E-04
   -.585E+02 0.105E+03 -.751E+01   0.572E+02 -.103E+03 0.732E+01   0.129E+01 -.252E+01 0.187E+00   0.466E-03 -.555E-04 -.961E-05
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.444E+00   -.167E-03 0.810E-05 -.356E-04
   0.681E+01 0.549E+01 -.713E+02   -.662E+01 -.538E+01 0.708E+02   -.197E+00 -.108E+00 0.548E+00   0.373E-05 -.113E-03 0.281E-03
   -.420E+01 -.188E+02 -.292E+02   0.396E+01 0.183E+02 0.302E+02   0.245E+00 0.529E+00 -.992E+00   -.208E-03 0.198E-05 0.463E-03
   0.278E+01 -.164E+01 -.448E+02   -.274E+01 0.158E+01 0.453E+02   -.432E-01 0.527E-01 -.445E+00   0.794E-04 -.242E-03 -.293E-03
   -.339E+00 0.709E+01 0.363E+02   0.449E+00 -.695E+01 -.371E+02   -.109E+00 -.142E+00 0.839E+00   -.179E-03 -.102E-03 0.340E-03
   0.345E+00 -.294E+01 0.635E+02   -.725E+00 0.315E+01 -.627E+02   0.379E+00 -.209E+00 -.831E+00   0.135E-03 0.155E-03 0.544E-03
   -.236E+01 -.381E+00 0.586E+02   0.232E+01 0.393E+00 -.584E+02   0.442E-01 -.114E-01 -.158E+00   0.378E-03 -.320E-03 -.225E-03
   0.339E+01 -.125E+01 -.599E+02   -.331E+01 0.120E+01 0.597E+02   -.777E-01 0.396E-01 0.160E+00   0.238E-03 -.195E-03 -.162E-03
   0.122E+02 -.146E+02 -.617E+02   -.124E+02 0.144E+02 0.610E+02   0.186E+00 0.169E+00 0.718E+00   -.206E-04 0.454E-04 -.275E-03
   0.433E+01 -.441E+01 -.382E+02   -.431E+01 0.438E+01 0.390E+02   -.255E-01 0.317E-01 -.823E+00   -.164E-03 -.135E-03 -.139E-03
   -.298E+01 0.357E+01 0.444E+02   0.295E+01 -.352E+01 -.448E+02   0.241E-01 -.483E-01 0.434E+00   0.314E-04 -.421E-03 -.144E-03
   -.910E+00 0.219E+02 0.326E+02   0.121E+01 -.218E+02 -.335E+02   -.303E+00 -.687E-01 0.892E+00   -.334E-03 0.555E-04 -.573E-03
   -.566E+01 -.207E+01 0.689E+02   0.550E+01 0.206E+01 -.683E+02   0.160E+00 0.172E-01 -.542E+00   0.270E-03 -.876E-04 0.127E-03
   0.999E+01 0.415E+02 0.218E+01   -.110E+02 -.408E+02 -.201E+01   0.101E+01 -.748E+00 -.174E+00   0.352E-03 0.434E-03 0.209E-04
   0.130E+02 0.397E+02 0.439E+01   -.140E+02 -.390E+02 -.453E+01   0.953E+00 -.673E+00 0.143E+00   -.687E-04 -.675E-04 0.144E-04
   0.838E+01 0.454E+02 0.365E+01   -.932E+01 -.447E+02 -.312E+01   0.943E+00 -.758E+00 -.538E+00   -.908E-04 0.279E-04 0.509E-03
   -.790E+01 -.424E+02 -.106E+01   0.888E+01 0.416E+02 0.881E+00   -.982E+00 0.813E+00 0.181E+00   0.206E-03 0.282E-03 0.123E-03
   -.170E+02 -.295E+02 -.699E+01   0.188E+02 0.285E+02 0.680E+01   -.182E+01 0.100E+01 0.191E+00   0.838E-04 -.431E-04 0.168E-04
   -.103E+02 -.405E+02 0.230E+01   0.114E+02 0.397E+02 -.191E+01   -.104E+01 0.792E+00 -.397E+00   0.192E-03 0.311E-03 -.238E-03
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.153E+01   0.152E+00 0.124E+01 -.926E-01   0.236E-03 0.373E-03 -.141E-03
   -.437E+02 -.175E+02 0.192E+01   0.434E+02 0.162E+02 -.242E+01   0.330E+00 0.134E+01 0.498E+00   -.138E-04 -.457E-04 0.249E-03
   -.439E+02 -.123E+02 0.725E+00   0.436E+02 0.112E+02 -.145E+00   0.261E+00 0.102E+01 -.578E+00   -.200E-03 0.198E-04 -.178E-03
   0.398E+02 0.132E+02 -.586E+00   -.396E+02 -.119E+02 0.611E+00   -.194E+00 -.128E+01 -.269E-01   0.224E-03 0.990E-04 0.168E-05
   0.452E+02 -.453E+01 -.162E+01   -.453E+02 0.659E+01 0.175E+01   0.101E+00 -.206E+01 -.129E+00   -.240E-03 -.916E-04 0.197E-03
   0.412E+02 0.130E+02 0.253E+01   -.411E+02 -.117E+02 -.212E+01   -.198E+00 -.135E+01 -.414E+00   0.145E-03 0.250E-03 0.352E-03
   0.312E+02 -.287E+02 -.491E-02   -.300E+02 0.292E+02 0.184E+00   -.113E+01 -.525E+00 -.178E+00   0.255E-03 0.518E-03 0.743E-05
   0.321E+02 -.293E+02 -.581E+01   -.312E+02 0.297E+02 0.548E+01   -.837E+00 -.403E+00 0.328E+00   -.268E-03 -.452E-03 -.797E-05
   0.286E+02 -.355E+02 0.212E+01   -.275E+02 0.361E+02 -.140E+01   -.115E+01 -.541E+00 -.720E+00   -.134E-03 -.445E-03 0.123E-03
   -.302E+02 0.280E+02 0.124E+01   0.291E+02 -.286E+02 -.141E+01   0.118E+01 0.536E+00 0.178E+00   -.228E-04 0.947E-04 0.553E-04
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.170E+02 -.106E+02   0.917E-01 0.504E-01 -.223E+01   -.680E-03 -.998E-03 -.183E-03
   -.319E+02 0.277E+02 0.354E+01   0.307E+02 -.282E+02 -.315E+01   0.120E+01 0.445E+00 -.389E+00   0.112E-03 0.465E-03 -.951E-04
   0.575E+00 0.126E+01 -.748E+02   -.653E+00 -.140E+01 0.827E+02   0.783E-01 0.135E+00 -.786E+01   0.359E-05 0.412E-05 0.274E-04
   0.164E+01 -.735E+00 -.772E+02   -.138E+01 0.191E+01 0.853E+02   -.258E+00 -.117E+01 -.802E+01   -.920E-07 0.472E-04 -.509E-04
   0.208E+00 0.105E+01 -.749E+02   -.237E+00 -.120E+01 0.828E+02   0.273E-01 0.151E+00 -.785E+01   0.188E-05 -.169E-04 -.469E-04
   0.279E+00 0.924E+00 -.751E+02   -.318E+00 -.104E+01 0.830E+02   0.372E-01 0.112E+00 -.786E+01   0.492E-06 -.118E-04 -.176E-04
   -.782E+01 -.117E+02 0.229E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   0.267E-04 0.188E-03 -.553E-04
   0.649E+00 0.198E+01 -.739E+02   -.704E+00 -.224E+01 0.817E+02   0.569E-01 0.256E+00 -.783E+01   0.225E-05 0.233E-05 0.132E-03
   0.273E+01 0.726E+01 -.754E+02   -.306E+01 -.804E+01 0.833E+02   0.333E+00 0.786E+00 -.786E+01   0.896E-05 0.356E-04 -.240E-04
 -----------------------------------------------------------------------------------------------
   -.709E+01 -.148E+02 -.142E+03   0.973E-13 -.657E-13 0.185E-12   0.709E+01 0.148E+02 0.142E+03   0.320E-03 0.570E-03 0.824E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82700      0.69223      0.43172        -0.003656     -0.002677     -0.000447
      2.75321      0.65036      7.37301         0.001838      0.000921      0.001233
      2.82877      0.68548     14.24526         0.001533      0.002682     -0.000582
      1.89346      7.52655      6.37992         0.000155     -0.000415      0.000623
      2.09964      7.58112     13.25249        -0.003326     -0.000920     -0.000287
      1.90611      7.54303     20.20644         0.000711     -0.002553      0.000364
      7.56550      2.11667      0.44701        -0.000158     -0.002403     -0.001030
      7.64440      2.09431      7.38196        -0.002175      0.002632      0.000100
      7.50563      2.13307     14.28496         0.003261      0.000116      0.000234
     -2.70467      6.12318      6.36465        -0.000790      0.000333     -0.000024
     -2.90601      6.21472     13.21685         0.000505     -0.000782     -0.001781
     -2.73650      6.13258     20.18937        -0.001926     -0.001186     -0.000575
      3.94278      5.43781      0.41192        -0.000358     -0.003444     -0.002661
      3.93508      5.38735      7.32687         0.000247      0.002872      0.001175
      3.91403      5.31322     14.17633        -0.001267     -0.003114     -0.001680
      0.83025      2.92629      6.40952        -0.000001     -0.000889      0.000574
      0.83879      2.92799     13.41332         0.006376      0.009172      0.005149
      0.83450      2.91304     20.23476        -0.000418      0.001792      0.002173
      1.91787      7.59925      3.88203        -0.001137     -0.001395     -0.000191
      1.93918      7.55372     10.76939         0.000877      0.001858      0.000056
      1.90110      7.57988     17.70368        -0.003152     -0.001263      0.000046
      2.92906      0.72451      2.93304        -0.000097     -0.002189     -0.001085
      3.00397      0.71850      9.87114        -0.000810      0.001220      0.000887
      2.91538      0.67588     16.74729         0.001812      0.000183     -0.000803
     -2.72982      6.15111      3.86353        -0.001290     -0.001232      0.000072
     -2.74817      6.16485     10.73935         0.000274      0.001322     -0.000884
     -2.73250      6.14657     17.68707         0.001874     -0.001322     -0.000650
      7.45080      2.15823      2.94529        -0.001339     -0.000676     -0.001090
      7.37028      2.16133      9.86486         0.000817     -0.000722     -0.000290
      7.44011      2.14552     16.78316        -0.000145     -0.000372     -0.000467
      0.82541      2.73604      3.91230        -0.000397      0.001097      0.000239
      0.76461      2.43403     10.98191         0.001447     -0.000252      0.007676
      0.81336      2.77139     17.74017         0.000278     -0.006416      0.003256
      3.96080      5.43720      2.91419        -0.000824     -0.000884     -0.001149
      3.96744      5.38425      9.83401         0.001037      0.003102      0.000428
      3.95800      5.51514     16.68499         0.001348      0.007992     -0.003027
     -0.84421      4.03096      1.70329        -0.001081     -0.001104      0.000230
     -0.82015      3.99949      8.68922         0.001598      0.000454     -0.000419
     -0.87066      4.02697     15.54047         0.000976      0.000413      0.001709
      5.62532      4.25147      5.10261         0.000871      0.000193      0.000102
      5.69932      4.16510     11.98538         0.003533     -0.002146     -0.000791
      5.61224      4.24990     18.92273        -0.001426     -0.000719     -0.002674
      1.71241      5.52885      1.67689        -0.000917     -0.001870     -0.000769
      1.71375      5.53485      8.59744         0.000036      0.001662     -0.000024
      1.70926      5.50990     15.47639         0.000702      0.001212      0.000189
      3.06337      2.74282      5.14254        -0.000804     -0.000413     -0.000071
      3.05187      2.66474     12.08288         0.003780      0.002706     -0.000584
      3.06358      2.73863     18.95513         0.000496     -0.002168      0.001150
     -0.86014      6.99591      1.65407        -0.000678     -0.001515     -0.000647
     -0.83365      6.99558      8.55757        -0.000566     -0.000408     -0.000152
     -0.87819      6.96035     15.44003        -0.000742      0.000646     -0.002471
      5.65953      1.28788      5.16788        -0.001724     -0.002152     -0.000978
      5.66003      1.24441     12.06641         0.000534      0.001064      0.000566
      5.64047      1.27345     18.98135         0.000031     -0.000294      0.001501
      5.03068      1.03403      1.61044        -0.000510     -0.001080     -0.002219
      5.01792      1.04675      8.44479         0.000090     -0.000389      0.001270
      5.02654      0.99673     15.42800         0.001222     -0.000124     -0.001370
     -0.25187      7.25529      5.12206        -0.000105     -0.001894     -0.000106
     -0.12963      7.17675     12.13740        -0.001543      0.001715     -0.002137
     -0.25053      7.23638     18.95562        -0.000430     -0.000137      0.002261
      6.15020      3.84075      1.62655        -0.001039     -0.001568     -0.000723
      6.16748      3.84124      8.48197         0.000064      0.001994      0.001018
      6.12521      3.84798     15.48520         0.001487     -0.000755     -0.000373
     -1.36581      4.42830      5.09934         0.000354     -0.000304      0.000022
     -1.36000      4.55476     12.07210         0.002117      0.002036     -0.001087
     -1.37738      4.43450     18.93394        -0.000459     -0.002107     -0.000128
      3.15765      3.40810      1.67439        -0.000888     -0.001629      0.000691
      3.10597      3.38043      8.60709         0.001781      0.001801      0.000241
      3.16023      3.39077     15.57996         0.002000      0.002637      0.005787
      1.61651      4.86004      5.04139         0.000102     -0.000019      0.001321
      1.58190      4.72674     11.83398         0.001817      0.002758     -0.004575
      1.62872      4.86527     18.88140        -0.000350     -0.001853     -0.004141
      0.00423      0.00445      1.90381        -0.001442     -0.001670     -0.002169
      4.75470      8.24173      8.79777         0.001491      0.003134     -0.002061
      4.77608      8.28447     15.70871         0.001930      0.001315     -0.014533
     -0.00331     -0.00989      5.36700        -0.000410      0.000313     -0.005507
      9.64104      0.25480     12.09144        -0.002105      0.000838      0.014494
     -0.00014      0.00295     19.17015        -0.001232     -0.002063      0.001951
      1.19848      2.07260      1.67197        -0.001040     -0.001708      0.000725
      1.14972      2.03798      8.53266         0.001766      0.001869      0.001429
      1.21291      2.06165     15.58284         0.001869      0.002153      0.000653
      3.57372      6.19406      5.08599         0.000214     -0.000183     -0.000746
      3.54570      6.07179     12.00011         0.000524      0.003350     -0.000309
      3.58378      6.19798     18.94337        -0.000800     -0.001521     -0.000962
      7.16324      0.00247      1.66127        -0.001316     -0.001498      0.000038
      7.14108     -0.00804      8.51960         0.001246      0.000726     -0.000747
      7.16927     -0.00559     15.53092         0.000666     -0.000549     -0.000149
      2.38378      0.00113      5.09151        -0.000098     -0.000579     -0.000118
      2.64377     -0.02314     12.03399        -0.001912      0.001451     -0.000189
      2.39312     -0.00434     18.96300        -0.001496     -0.000889     -0.000339
     -3.57989      6.20292      1.64882        -0.000734     -0.001444     -0.000534
     -3.58528      6.19055      8.49747         0.000152      0.001937     -0.000236
      5.97197      6.21112     15.50191         0.002210     -0.000209     -0.001472
     -1.19875      2.06179      5.10343        -0.000213      0.000138     -0.000439
      7.93662      2.29738     12.06128        -0.002492      0.001939     -0.001080
     -1.19631      2.07356     18.98024        -0.000210     -0.001856      0.000262
      0.02185      5.48370      6.82269         0.000290     -0.000019     -0.000293
      0.05262      5.40070     13.81959         0.002078      0.001197     -0.000455
      0.01537      5.48956     20.69140        -0.000364     -0.003337     -0.000237
      4.74953      2.81750      6.79064         0.000919     -0.000879     -0.000302
      4.72635      2.78378     13.80707        -0.000671      0.002311      0.000711
      4.76238      2.78447     20.66878        -0.000893      0.000024     -0.000061
      4.79299      2.73216      3.38388        -0.000873     -0.001845     -0.000060
      4.75700      2.70562     10.24875         0.000965      0.000998     -0.000164
      4.79870      2.70047     17.26591         0.001503     -0.003609      0.000083
     -0.01585      5.55291      3.36476        -0.000099     -0.001615     -0.000192
     -0.01220      5.60448     10.25818         0.000277      0.001444     -0.000843
     -0.02073      5.54244     17.23386        -0.001457      0.002521     -0.000219
      3.67724      0.25456      1.65609        -0.002480     -0.003070      0.001690
      3.67852      0.24963      8.54769        -0.000161      0.002343     -0.003256
      3.67083      0.22173     15.47283         0.000447      0.001070     -0.001357
      1.10648      8.02628      5.13474        -0.001614      0.000400     -0.002144
      1.20127      7.99505     12.06014         0.000468      0.001374      0.001298
      1.10397      8.01487     18.96805        -0.001441     -0.002877     -0.000877
      7.50151      3.05851      1.68049        -0.000858     -0.001075      0.002916
      7.50670      3.05002      8.59064         0.000452     -0.001270     -0.003808
      7.47241      3.06180     15.53587         0.000349     -0.000040      0.001058
     -2.71432      5.21655      5.10330        -0.002874     -0.000814     -0.001435
     -2.75625      5.26817     12.00371         0.002018      0.001320      0.001534
     -2.72873      5.21895     18.93773        -0.000650     -0.000149     -0.002367
      3.15799      4.97077      1.67098        -0.001360     -0.003018      0.001467
      3.14371      4.94315      8.58721         0.001868      0.002483     -0.001310
      3.15526      4.95052     15.49203         0.000750      0.001131     -0.000191
      1.61665      3.29983      5.11951         0.000865     -0.000561     -0.000052
      1.59629      3.19209     12.09147        -0.001456      0.000118     -0.001801
      1.62109      3.30536     18.95718        -0.001237     -0.001746     -0.001782
     -4.78927      8.24482      6.34464         0.000174      0.001014      0.002937
      0.12938      0.42063     13.05739        -0.003095     -0.000297      0.007855
     -0.00380     -0.01659     20.14901        -0.001699     -0.003570      0.001031
     -0.00054     -0.01009      2.88205        -0.001417     -0.002679      0.001778
      0.41641      1.13788     11.60413        -0.000740      0.002627      0.010702
      4.76871      8.25267     16.68802         0.001549     -0.000566      0.000227
      4.71354      8.14390      9.76759         0.002449      0.006830      0.002758
 -----------------------------------------------------------------------------------
    total drift:                                0.005060     -0.009678      0.001373


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75379609 eV

  energy  without entropy=     -941.75379609  energy(sigma->0) =     -941.75379609
 
 d Force = 0.1942603E-03[ 0.187E-03, 0.202E-03]  d Energy = 0.1963994E-03-0.214E-05
 d Force =-0.2756547E-01[-0.274E-01,-0.277E-01]  d Ewald  =-0.2756565E-01 0.178E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42929     -2.23197     -0.11381
     -2.23197    -49.70149     -1.38924
     -0.11382     -1.38924    -48.87105
  FORCES: max atom, RMS     0.014719    0.003788
  FORCE total and by dimension    0.043680    0.014533
  Stress total and by dimension   84.958008   49.701493
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.920E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.1214
 eigenvalue spectrum of G is  4.9770  0.0734  1.3138


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61484.73 KBytes
  max/ min on nodes  :       5769.30       4783.27

    ORTHCH:  cpu time    0.24: real time    0.23
     LOOP+:  cpu time    9.64: real time    9.68


----------------------------------------- Iteration  122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.53: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.65

 eigenvalue-minimisations  :  4230
 total energy-change (2. order) :-0.4677050E-04  (-0.3266192E-02)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737448 magnetization 

 Broyden mixing:
  rms(total) = 0.37168E-02    rms(broyden)= 0.36900E-02
  rms(prec ) = 0.37828E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99681392
  -Hartree energ DENC   =    -17330.00780119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10929457
  PAW double counting   =    101792.90025839  -101789.11740407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70977706
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75384281 eV

  energy without entropy =     -941.75384281  energy(sigma->0) =     -941.75384281


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4172
 total energy-change (2. order) :-0.7599698E-04  (-0.8508869E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737451 magnetization 

 Broyden mixing:
  rms(total) = 0.16736E-02    rms(broyden)= 0.16667E-02
  rms(prec ) = 0.17480E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9477
  0.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99681392
  -Hartree energ DENC   =    -17330.00337914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10894517
  PAW double counting   =    101792.85954428  -101789.07659512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71402054
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75391881 eV

  energy without entropy =     -941.75391881  energy(sigma->0) =     -941.75391881


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.85: real time    0.85
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.26: real time    1.27

 eigenvalue-minimisations  :  4828
 total energy-change (2. order) : 0.5660142E-05  (-0.2516980E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737400 magnetization 

 Broyden mixing:
  rms(total) = 0.10615E-02    rms(broyden)= 0.10607E-02
  rms(prec ) = 0.11138E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6650
  1.0458  2.2842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99681392
  -Hartree energ DENC   =    -17330.00343301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10893442
  PAW double counting   =    101792.81291573  -101789.02985284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71406401
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75391315 eV

  energy without entropy =     -941.75391315  energy(sigma->0) =     -941.75391315


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.68: real time    0.68
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.10

 eigenvalue-minimisations  :  3819
 total energy-change (2. order) : 0.1179258E-05  (-0.1669880E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737342 magnetization 

 Broyden mixing:
  rms(total) = 0.35365E-03    rms(broyden)= 0.35312E-03
  rms(prec ) = 0.37478E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3171
  2.2498  0.9497  0.7518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99681392
  -Hartree energ DENC   =    -17330.00446995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10896651
  PAW double counting   =    101792.73442736  -101788.95114326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71327919
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75391197 eV

  energy without entropy =     -941.75391197  energy(sigma->0) =     -941.75391197


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  122(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.82

 eigenvalue-minimisations  :  2455
 total energy-change (2. order) : 0.3913738E-06  (-0.5401753E-07)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737342 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99681392
  -Hartree energ DENC   =    -17330.00445697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10895828
  PAW double counting   =    101792.73205122  -101788.94874799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71330267
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75391158 eV

  energy without entropy =     -941.75391158  energy(sigma->0) =     -941.75391158


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2352       2 -71.5237       3 -71.6044       4 -71.3372       5 -71.8462
       6 -71.2630       7 -71.2310       8 -71.4961       9 -71.6617      10 -71.3210
      11 -71.7921      12 -71.2457      13 -71.2339      14 -71.5247      15 -71.6299
      16 -71.3456      17 -71.8281      18 -71.2717      19 -71.2867      20 -71.8235
      21 -71.3475      22 -71.2071      23 -71.6020      24 -71.4727      25 -71.3039
      26 -71.8192      27 -71.3348      28 -71.2173      29 -71.6582      30 -71.5074
      31 -71.2891      32 -72.2994      33 -71.3595      34 -71.2026      35 -71.6033
      36 -71.4611      37 -71.4496      38 -71.8003      39 -71.7707      40 -71.5452
      41 -72.1142      42 -71.5349      43 -71.4417      44 -71.7515      45 -71.7877
      46 -71.5555      47 -72.0718      48 -71.5408      49 -71.4516      50 -71.7832
      51 -71.7543      52 -71.5324      53 -72.1420      54 -71.5437      55 -71.4278
      56 -71.7448      57 -71.7368      58 -71.5085      59 -72.1720      60 -71.5135
      61 -71.4264      62 -71.7434      63 -71.7439      64 -71.5129      65 -72.1354
      66 -71.5017      67 -71.4244      68 -71.7643      69 -71.7489      70 -71.5233
      71 -72.1531      72 -71.5155      73 -70.9001      74 -71.2891      75 -71.2018
      76 -70.9972      77 -73.8258      78 -70.9704      79 -44.2964      80 -44.7701
      81 -44.5168      82 -44.4132      83 -45.2994      84 -44.4161      85 -44.3097
      86 -44.5969      87 -44.6108      88 -44.4045      89 -45.0084      90 -44.3764
      91 -44.3069      92 -44.5942      93 -44.6228      94 -44.3904      95 -45.1445
      96 -44.3701      97 -44.8463      98 -45.0293      99 -44.6469     100 -44.6993
     101 -45.0317     102 -44.5734     103 -44.6606     104 -45.1032     105 -44.7790
     106 -44.5652     107 -44.9693     108 -44.7403     109 -86.2652     110 -86.5947
     111 -86.5779     112 -86.3532     113 -86.9212     114 -86.3507     115 -86.2670
     116 -86.6087     117 -86.5976     118 -86.3543     119 -86.8881     120 -86.3418
     121 -86.2616     122 -86.5975     123 -86.5930     124 -86.3645     125 -87.0200
     126 -86.3560     127 -35.7337     128 -37.7334     129 -35.6790     130 -35.6263
     131 -36.4001     132 -35.8992     133 -36.1042
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2915      2.00000
      3     -36.2128      2.00000
      4     -36.1531      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0963      2.00000
      8     -35.9538      2.00000
      9     -35.8948      2.00000
     10     -35.8883      2.00000
     11     -35.8583      2.00000
     12     -35.8253      2.00000
     13     -35.7703      2.00000
     14     -35.7588      2.00000
     15     -35.7465      2.00000
     16     -35.7363      2.00000
     17     -35.7245      2.00000
     18     -35.7215      2.00000
     19     -35.6920      2.00000
     20     -35.6847      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5374      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5018      2.00000
     27     -35.4961      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4211      2.00000
     31     -18.7867      2.00000
     32     -18.6426      2.00000
     33     -18.6135      2.00000
     34     -18.4032      2.00000
     35     -18.3523      2.00000
     36     -18.3157      2.00000
     37     -18.3040      2.00000
     38     -18.2826      2.00000
     39     -18.2386      2.00000
     40     -18.2252      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0214      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8836      2.00000
     49     -17.8826      2.00000
     50     -17.7012      2.00000
     51     -17.6134      2.00000
     52     -17.5691      2.00000
     53     -17.5327      2.00000
     54     -17.4995      2.00000
     55     -17.4596      2.00000
     56     -17.4361      2.00000
     57     -17.4186      2.00000
     58     -17.3643      2.00000
     59     -17.3536      2.00000
     60     -17.3455      2.00000
     61     -17.2987      2.00000
     62     -17.2885      2.00000
     63     -17.2797      2.00000
     64     -17.2632      2.00000
     65     -17.2297      2.00000
     66     -17.1948      2.00000
     67     -17.1892      2.00000
     68     -17.1819      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1535      2.00000
     72     -17.1323      2.00000
     73     -17.1077      2.00000
     74     -17.0969      2.00000
     75     -17.0757      2.00000
     76     -17.0596      2.00000
     77     -17.0567      2.00000
     78     -17.0503      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0081      2.00000
     82     -17.0039      2.00000
     83     -16.9993      2.00000
     84     -16.9916      2.00000
     85     -16.9736      2.00000
     86     -16.9679      2.00000
     87     -16.9519      2.00000
     88     -16.9501      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9097      2.00000
     92     -16.9020      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8812      2.00000
     96     -16.8780      2.00000
     97     -16.8637      2.00000
     98     -16.8476      2.00000
     99     -16.8346      2.00000
    100     -16.8268      2.00000
    101     -16.8232      2.00000
    102     -16.8204      2.00000
    103     -16.8172      2.00000
    104     -16.7884      2.00000
    105     -16.7765      2.00000
    106     -16.7698      2.00000
    107     -16.7627      2.00000
    108     -16.7577      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7219      2.00000
    112     -16.7080      2.00000
    113     -16.6924      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6627      2.00000
    120     -16.6532      2.00000
    121     -16.6360      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5729      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3970      2.00000
    138     -16.3419      2.00000
    139     -16.3409      2.00000
    140     -15.8855      2.00000
    141     -15.7440      2.00000
    142     -15.7381      2.00000
    143     -15.7141      2.00000
    144     -15.5897      2.00000
    145     -15.5701      2.00000
    146     -15.5315      2.00000
    147     -15.4662      2.00000
    148     -15.4345      2.00000
    149     -15.4070      2.00000
    150     -15.3865      2.00000
    151     -15.3766      2.00000
    152     -15.3682      2.00000
    153     -15.3649      2.00000
    154     -15.3501      2.00000
    155     -15.3060      2.00000
    156     -15.2733      2.00000
    157     -15.2688      2.00000
    158     -15.2262      2.00000
    159     -15.2171      2.00000
    160     -15.2106      2.00000
    161     -15.2026      2.00000
    162     -15.1919      2.00000
    163     -15.1809      2.00000
    164     -15.1759      2.00000
    165     -15.1573      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1311      2.00000
    169     -15.1271      2.00000
    170     -15.0929      2.00000
    171     -15.0838      2.00000
    172     -15.0693      2.00000
    173     -15.0582      2.00000
    174     -15.0564      2.00000
    175     -15.0256      2.00000
    176     -14.9788      2.00000
    177     -14.9720      2.00000
    178     -14.9682      2.00000
    179     -14.9577      2.00000
    180     -14.9522      2.00000
    181     -14.9478      2.00000
    182     -14.9348      2.00000
    183     -14.9313      2.00000
    184     -14.9260      2.00000
    185     -14.8913      2.00000
    186     -14.8539      2.00000
    187     -14.8485      2.00000
    188     -14.8387      2.00000
    189     -14.8351      2.00000
    190     -14.8338      2.00000
    191     -14.8125      2.00000
    192     -14.7569      2.00000
    193     -14.7541      2.00000
    194     -14.7476      2.00000
    195     -14.7424      2.00000
    196     -14.5692      2.00000
    197     -14.5388      2.00000
    198     -14.4485      2.00000
    199      -6.5149      2.00000
    200      -5.5325      2.00000
    201      -5.2641      2.00000
    202      -5.2259      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9543      2.00000
    207      -4.9395      2.00000
    208      -4.9249      2.00000
    209      -4.9144      2.00000
    210      -4.8146      2.00000
    211      -4.7349      2.00000
    212      -4.7287      2.00000
    213      -4.6805      2.00000
    214      -4.6716      2.00000
    215      -4.6426      2.00000
    216      -4.5868      2.00000
    217      -4.5864      2.00000
    218      -3.5758      2.00000
    219      -3.3851      2.00000
    220      -3.3307      2.00000
    221      -3.2345      2.00000
    222      -3.1855      2.00000
    223      -3.0916      2.00000
    224      -3.0858      2.00000
    225      -3.0661      2.00000
    226      -3.0440      2.00000
    227      -3.0239      2.00000
    228      -3.0165      2.00000
    229      -2.9823      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8919      2.00000
    233      -2.8753      2.00000
    234      -2.8416      2.00000
    235      -2.8308      2.00000
    236      -2.8289      2.00000
    237      -2.8141      2.00000
    238      -2.8115      2.00000
    239      -2.7898      2.00000
    240      -2.7640      2.00000
    241      -2.7487      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7124      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6136      2.00000
    251      -2.5990      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5268      2.00000
    256      -2.5205      2.00000
    257      -2.4711      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3553      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2947      2.00000
    268      -2.2931      2.00000
    269      -2.2899      2.00000
    270      -2.2131      2.00000
    271      -2.1928      2.00000
    272      -2.1904      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0870      2.00000
    276      -1.9420      2.00000
    277      -1.6290      2.00000
    278      -1.4513      2.00000
    279      -1.3575      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0546      2.00000
    283      -1.0434      2.00000
    284      -0.9989      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8253      2.00000
    291      -0.8001      2.00000
    292      -0.7478      2.00000
    293      -0.7260      2.00000
    294      -0.7119      2.00000
    295      -0.7004      2.00000
    296      -0.6762      2.00000
    297      -0.6320      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6007      2.00000
    301      -0.5782      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5151      2.00000
    307      -0.4557      2.00000
    308      -0.4448      2.00000
    309      -0.4304      2.00000
    310      -0.4197      2.00000
    311      -0.4059      2.00000
    312      -0.4022      2.00000
    313      -0.3940      2.00000
    314      -0.3833      2.00000
    315      -0.3781      2.00000
    316      -0.3553      2.00000
    317      -0.3069      2.00000
    318      -0.2942      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2451      2.00000
    323      -0.2377      2.00000
    324      -0.2341      2.00000
    325      -0.1811      2.00000
    326      -0.1781      2.00000
    327      -0.1713      2.00000
    328      -0.1276      2.00000
    329      -0.1180      2.00000
    330      -0.1134      2.00000
    331      -0.1067      2.00000
    332      -0.1017      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0346      2.00000
    336      -0.0145      2.00000
    337      -0.0035      2.00000
    338       0.0093      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1246      2.00000
    343       0.1406      2.00000
    344       0.1572      2.00000
    345       0.1963      2.00000
    346       0.1995      2.00000
    347       0.2150      2.00000
    348       0.2229      2.00000
    349       0.2495      2.00000
    350       0.2562      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2996      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3759      2.00000
    357       0.3973      2.00000
    358       0.4020      2.00000
    359       0.4155      2.00000
    360       0.4292      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5162      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6487      2.00000
    367       0.6508      2.00000
    368       0.7288      2.00000
    369       0.7770      2.00000
    370       0.8169      2.00000
    371       0.8442      2.00000
    372       0.8806      2.00000
    373       0.8888      2.00000
    374       0.9088      2.00000
    375       0.9526      2.00000
    376       0.9824      2.00000
    377       0.9879      2.00000
    378       1.0067      2.00000
    379       1.0325      2.00000
    380       1.0711      2.00000
    381       1.0960      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1401      2.00000
    385       1.1576      2.00000
    386       1.1634      2.00000
    387       1.2165      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2678      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3276      2.00000
    396       1.3376      2.00000
    397       1.3778      2.00000
    398       1.3924      2.00000
    399       1.4232      2.00000
    400       1.4392      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4631      2.00000
    404       1.4685      2.00000
    405       1.4796      2.00000
    406       1.4982      2.00000
    407       1.5054      2.00000
    408       1.5388      2.00000
    409       1.5513      2.00000
    410       1.5575      2.00000
    411       1.5765      2.00000
    412       1.5822      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6899      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7860      2.00000
    423       1.8075      2.00000
    424       1.8111      2.00000
    425       1.8346      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9160      2.00000
    429       1.9244      2.00000
    430       1.9910      2.00000
    431       1.9925      2.00000
    432       2.0130      2.00000
    433       6.8274      0.00000
    434       7.6269      0.00000
    435       7.7321      0.00000
    436       8.0566      0.00000
    437       8.1467      0.00000
    438       8.1963      0.00000
    439       8.2250      0.00000
    440       8.4047      0.00000
    441       8.4539      0.00000
    442       8.5007      0.00000
    443       8.5253      0.00000
    444       8.5585      0.00000
    445       8.5681      0.00000
    446       8.5748      0.00000
    447       8.6107      0.00000
    448       8.6626      0.00000
    449       8.6775      0.00000
    450       8.7045      0.00000
    451       8.7126      0.00000
    452       8.7504      0.00000
    453       8.7664      0.00000
    454       8.7725      0.00000
    455       8.8366      0.00000
    456       8.8435      0.00000
    457       8.8588      0.00000
    458       8.8619      0.00000
    459       8.9019      0.00000
    460       8.9300      0.00000
    461       8.9383      0.00000
    462       8.9508      0.00000
    463       8.9608      0.00000
    464       8.9774      0.00000
    465       8.9868      0.00000
    466       8.9983      0.00000
    467       9.0428      0.00000
    468       9.0750      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1409      0.00000
    472       9.1696      0.00000
    473       9.1811      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2674      0.00000
    478       9.2739      0.00000
    479       9.2893      0.00000
    480       9.3094      0.00000
    481       9.3141      0.00000
    482       9.3216      0.00000
    483       9.3312      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3885      0.00000
    487       9.4007      0.00000
    488       9.4237      0.00000
    489       9.4454      0.00000
    490       9.4543      0.00000
    491       9.4630      0.00000
    492       9.4787      0.00000
    493       9.4896      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5818      0.00000
    500       9.5902      0.00000
    501       9.6007      0.00000
    502       9.6265      0.00000
    503       9.6289      0.00000
    504       9.6531      0.00000
    505       9.6656      0.00000
    506       9.6782      0.00000
    507       9.6838      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7376      0.00000
    512       9.7488      0.00000
    513       9.7627      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8163      0.00000
    518       9.8373      0.00000
    519       9.8563      0.00000
    520       9.8616      0.00000
    521       9.8790      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2915      2.00000
      3     -36.2128      2.00000
      4     -36.1531      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0963      2.00000
      8     -35.9538      2.00000
      9     -35.8948      2.00000
     10     -35.8883      2.00000
     11     -35.8583      2.00000
     12     -35.8253      2.00000
     13     -35.7703      2.00000
     14     -35.7588      2.00000
     15     -35.7465      2.00000
     16     -35.7363      2.00000
     17     -35.7245      2.00000
     18     -35.7215      2.00000
     19     -35.6920      2.00000
     20     -35.6847      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5374      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4211      2.00000
     31     -18.8103      2.00000
     32     -18.6934      2.00000
     33     -18.5602      2.00000
     34     -18.3713      2.00000
     35     -18.3560      2.00000
     36     -18.3226      2.00000
     37     -18.3150      2.00000
     38     -18.2531      2.00000
     39     -18.2380      2.00000
     40     -18.1952      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0447      2.00000
     44     -18.0317      2.00000
     45     -18.0091      2.00000
     46     -17.9923      2.00000
     47     -17.9814      2.00000
     48     -17.9124      2.00000
     49     -17.8507      2.00000
     50     -17.6755      2.00000
     51     -17.6429      2.00000
     52     -17.5394      2.00000
     53     -17.5255      2.00000
     54     -17.5058      2.00000
     55     -17.4782      2.00000
     56     -17.4521      2.00000
     57     -17.3908      2.00000
     58     -17.3702      2.00000
     59     -17.3356      2.00000
     60     -17.3266      2.00000
     61     -17.3149      2.00000
     62     -17.3041      2.00000
     63     -17.2874      2.00000
     64     -17.2304      2.00000
     65     -17.2143      2.00000
     66     -17.2060      2.00000
     67     -17.2007      2.00000
     68     -17.1841      2.00000
     69     -17.1780      2.00000
     70     -17.1666      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1101      2.00000
     75     -17.0817      2.00000
     76     -17.0698      2.00000
     77     -17.0645      2.00000
     78     -17.0409      2.00000
     79     -17.0396      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0100      2.00000
     83     -16.9965      2.00000
     84     -16.9904      2.00000
     85     -16.9807      2.00000
     86     -16.9666      2.00000
     87     -16.9626      2.00000
     88     -16.9568      2.00000
     89     -16.9451      2.00000
     90     -16.9288      2.00000
     91     -16.9202      2.00000
     92     -16.9150      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8608      2.00000
     97     -16.8558      2.00000
     98     -16.8484      2.00000
     99     -16.8410      2.00000
    100     -16.8232      2.00000
    101     -16.8181      2.00000
    102     -16.8080      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7833      2.00000
    106     -16.7740      2.00000
    107     -16.7596      2.00000
    108     -16.7549      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7295      2.00000
    112     -16.7127      2.00000
    113     -16.7061      2.00000
    114     -16.7035      2.00000
    115     -16.6905      2.00000
    116     -16.6884      2.00000
    117     -16.6732      2.00000
    118     -16.6690      2.00000
    119     -16.6482      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6203      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5537      2.00000
    129     -16.5476      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4661      2.00000
    134     -16.4351      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3944      2.00000
    138     -16.3636      2.00000
    139     -16.3347      2.00000
    140     -15.8726      2.00000
    141     -15.7653      2.00000
    142     -15.7481      2.00000
    143     -15.6719      2.00000
    144     -15.5793      2.00000
    145     -15.5482      2.00000
    146     -15.5263      2.00000
    147     -15.4935      2.00000
    148     -15.4579      2.00000
    149     -15.4060      2.00000
    150     -15.3894      2.00000
    151     -15.3761      2.00000
    152     -15.3684      2.00000
    153     -15.3580      2.00000
    154     -15.3414      2.00000
    155     -15.3020      2.00000
    156     -15.2895      2.00000
    157     -15.2786      2.00000
    158     -15.2454      2.00000
    159     -15.2137      2.00000
    160     -15.2063      2.00000
    161     -15.2003      2.00000
    162     -15.1959      2.00000
    163     -15.1896      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1671      2.00000
    167     -15.1496      2.00000
    168     -15.1392      2.00000
    169     -15.1074      2.00000
    170     -15.0947      2.00000
    171     -15.0774      2.00000
    172     -15.0689      2.00000
    173     -15.0493      2.00000
    174     -15.0403      2.00000
    175     -15.0303      2.00000
    176     -15.0075      2.00000
    177     -14.9942      2.00000
    178     -14.9853      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9364      2.00000
    182     -14.9213      2.00000
    183     -14.9099      2.00000
    184     -14.8949      2.00000
    185     -14.8816      2.00000
    186     -14.8675      2.00000
    187     -14.8560      2.00000
    188     -14.8450      2.00000
    189     -14.8281      2.00000
    190     -14.8221      2.00000
    191     -14.7904      2.00000
    192     -14.7654      2.00000
    193     -14.7547      2.00000
    194     -14.7397      2.00000
    195     -14.7230      2.00000
    196     -14.5572      2.00000
    197     -14.5287      2.00000
    198     -14.4515      2.00000
    199      -6.5234      2.00000
    200      -5.4197      2.00000
    201      -5.3325      2.00000
    202      -5.2456      2.00000
    203      -5.0851      2.00000
    204      -5.0779      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9540      2.00000
    208      -4.9329      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7878      2.00000
    212      -4.7450      2.00000
    213      -4.6975      2.00000
    214      -4.6774      2.00000
    215      -4.6642      2.00000
    216      -4.6009      2.00000
    217      -4.5332      2.00000
    218      -3.7068      2.00000
    219      -3.4739      2.00000
    220      -3.3766      2.00000
    221      -3.2546      2.00000
    222      -3.2059      2.00000
    223      -3.1530      2.00000
    224      -3.1337      2.00000
    225      -3.1097      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9602      2.00000
    231      -2.9575      2.00000
    232      -2.9497      2.00000
    233      -2.9352      2.00000
    234      -2.8989      2.00000
    235      -2.8556      2.00000
    236      -2.8326      2.00000
    237      -2.7914      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7363      2.00000
    241      -2.7276      2.00000
    242      -2.7201      2.00000
    243      -2.7016      2.00000
    244      -2.6954      2.00000
    245      -2.6902      2.00000
    246      -2.6680      2.00000
    247      -2.6423      2.00000
    248      -2.6312      2.00000
    249      -2.6226      2.00000
    250      -2.5889      2.00000
    251      -2.5813      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5314      2.00000
    255      -2.5110      2.00000
    256      -2.4894      2.00000
    257      -2.4793      2.00000
    258      -2.4433      2.00000
    259      -2.4173      2.00000
    260      -2.3916      2.00000
    261      -2.3879      2.00000
    262      -2.3738      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2934      2.00000
    266      -2.2851      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1999      2.00000
    270      -2.1861      2.00000
    271      -2.1746      2.00000
    272      -2.1478      2.00000
    273      -2.1207      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9441      2.00000
    277      -1.6218      2.00000
    278      -1.4830      2.00000
    279      -1.2252      2.00000
    280      -1.1516      2.00000
    281      -1.0902      2.00000
    282      -1.0349      2.00000
    283      -1.0038      2.00000
    284      -0.9891      2.00000
    285      -0.9587      2.00000
    286      -0.8692      2.00000
    287      -0.8509      2.00000
    288      -0.8378      2.00000
    289      -0.8092      2.00000
    290      -0.7845      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6909      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6368      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5843      2.00000
    302      -0.5589      2.00000
    303      -0.5509      2.00000
    304      -0.5440      2.00000
    305      -0.5321      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4071      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3073      2.00000
    318      -0.3017      2.00000
    319      -0.2892      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2173      2.00000
    326      -0.1944      2.00000
    327      -0.1813      2.00000
    328      -0.1652      2.00000
    329      -0.1586      2.00000
    330      -0.1325      2.00000
    331      -0.1189      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0754      2.00000
    335      -0.0525      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0088      2.00000
    339       0.0307      2.00000
    340       0.0419      2.00000
    341       0.0599      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2032      2.00000
    348       0.2123      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2572      2.00000
    352       0.2788      2.00000
    353       0.3021      2.00000
    354       0.3299      2.00000
    355       0.3452      2.00000
    356       0.3778      2.00000
    357       0.4103      2.00000
    358       0.4231      2.00000
    359       0.4602      2.00000
    360       0.4749      2.00000
    361       0.4908      2.00000
    362       0.5312      2.00000
    363       0.5474      2.00000
    364       0.5578      2.00000
    365       0.6514      2.00000
    366       0.6703      2.00000
    367       0.6815      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7552      2.00000
    371       0.8342      2.00000
    372       0.8581      2.00000
    373       0.9065      2.00000
    374       0.9220      2.00000
    375       0.9746      2.00000
    376       1.0075      2.00000
    377       1.0122      2.00000
    378       1.0479      2.00000
    379       1.0538      2.00000
    380       1.0916      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1565      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2349      2.00000
    389       1.2521      2.00000
    390       1.2662      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2916      2.00000
    394       1.3186      2.00000
    395       1.3376      2.00000
    396       1.3465      2.00000
    397       1.3682      2.00000
    398       1.3736      2.00000
    399       1.3977      2.00000
    400       1.4022      2.00000
    401       1.4138      2.00000
    402       1.4320      2.00000
    403       1.4421      2.00000
    404       1.4701      2.00000
    405       1.4741      2.00000
    406       1.4831      2.00000
    407       1.4983      2.00000
    408       1.5095      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6527      2.00000
    419       1.6933      2.00000
    420       1.6993      2.00000
    421       1.7152      2.00000
    422       1.7466      2.00000
    423       1.7660      2.00000
    424       1.7874      2.00000
    425       1.8019      2.00000
    426       1.8237      2.00000
    427       1.8299      2.00000
    428       1.8784      2.00000
    429       1.9336      2.00000
    430       1.9691      2.00000
    431       1.9916      2.00000
    432       2.0460      2.00000
    433       7.2550      0.00000
    434       7.9471      0.00000
    435       8.0123      0.00000
    436       8.0719      0.00000
    437       8.0806      0.00000
    438       8.1602      0.00000
    439       8.2373      0.00000
    440       8.3495      0.00000
    441       8.4076      0.00000
    442       8.4382      0.00000
    443       8.4766      0.00000
    444       8.5107      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6104      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7429      0.00000
    453       8.7668      0.00000
    454       8.8014      0.00000
    455       8.8153      0.00000
    456       8.8287      0.00000
    457       8.8630      0.00000
    458       8.8849      0.00000
    459       8.9060      0.00000
    460       8.9145      0.00000
    461       8.9507      0.00000
    462       8.9798      0.00000
    463       8.9969      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0437      0.00000
    467       9.0720      0.00000
    468       9.0897      0.00000
    469       9.1110      0.00000
    470       9.1258      0.00000
    471       9.1478      0.00000
    472       9.1654      0.00000
    473       9.1768      0.00000
    474       9.2034      0.00000
    475       9.2198      0.00000
    476       9.2299      0.00000
    477       9.2381      0.00000
    478       9.2562      0.00000
    479       9.2610      0.00000
    480       9.2714      0.00000
    481       9.3007      0.00000
    482       9.3142      0.00000
    483       9.3321      0.00000
    484       9.3390      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4150      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4414      0.00000
    493       9.4638      0.00000
    494       9.4805      0.00000
    495       9.4953      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5349      0.00000
    499       9.5522      0.00000
    500       9.5655      0.00000
    501       9.5738      0.00000
    502       9.6018      0.00000
    503       9.6090      0.00000
    504       9.6144      0.00000
    505       9.6246      0.00000
    506       9.6382      0.00000
    507       9.6435      0.00000
    508       9.6598      0.00000
    509       9.6786      0.00000
    510       9.6860      0.00000
    511       9.7070      0.00000
    512       9.7118      0.00000
    513       9.7130      0.00000
    514       9.7325      0.00000
    515       9.7665      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8213      0.00000
    519       9.8423      0.00000
    520       9.8507      0.00000
    521       9.8566      0.00000
    522       9.8814      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2915      2.00000
      3     -36.2128      2.00000
      4     -36.1531      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0963      2.00000
      8     -35.9538      2.00000
      9     -35.8948      2.00000
     10     -35.8883      2.00000
     11     -35.8583      2.00000
     12     -35.8253      2.00000
     13     -35.7703      2.00000
     14     -35.7588      2.00000
     15     -35.7465      2.00000
     16     -35.7363      2.00000
     17     -35.7245      2.00000
     18     -35.7215      2.00000
     19     -35.6920      2.00000
     20     -35.6847      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5374      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4211      2.00000
     31     -18.8183      2.00000
     32     -18.6499      2.00000
     33     -18.6005      2.00000
     34     -18.3731      2.00000
     35     -18.3533      2.00000
     36     -18.3231      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2264      2.00000
     40     -18.2068      2.00000
     41     -18.1148      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0297      2.00000
     45     -18.0166      2.00000
     46     -17.9937      2.00000
     47     -17.9832      2.00000
     48     -17.9133      2.00000
     49     -17.8497      2.00000
     50     -17.6539      2.00000
     51     -17.6287      2.00000
     52     -17.5712      2.00000
     53     -17.5241      2.00000
     54     -17.4878      2.00000
     55     -17.4691      2.00000
     56     -17.4313      2.00000
     57     -17.4188      2.00000
     58     -17.3933      2.00000
     59     -17.3542      2.00000
     60     -17.3289      2.00000
     61     -17.3111      2.00000
     62     -17.2995      2.00000
     63     -17.2673      2.00000
     64     -17.2213      2.00000
     65     -17.2172      2.00000
     66     -17.2113      2.00000
     67     -17.2050      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1688      2.00000
     71     -17.1627      2.00000
     72     -17.1319      2.00000
     73     -17.1209      2.00000
     74     -17.1006      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0567      2.00000
     78     -17.0456      2.00000
     79     -17.0385      2.00000
     80     -17.0268      2.00000
     81     -17.0146      2.00000
     82     -17.0083      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9749      2.00000
     86     -16.9697      2.00000
     87     -16.9654      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9119      2.00000
     93     -16.8945      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8653      2.00000
     97     -16.8552      2.00000
     98     -16.8445      2.00000
     99     -16.8429      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8127      2.00000
    103     -16.7910      2.00000
    104     -16.7896      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7472      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7216      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6588      2.00000
    119     -16.6447      2.00000
    120     -16.6346      2.00000
    121     -16.6266      2.00000
    122     -16.6139      2.00000
    123     -16.5936      2.00000
    124     -16.5931      2.00000
    125     -16.5766      2.00000
    126     -16.5687      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3350      2.00000
    140     -15.8682      2.00000
    141     -15.7590      2.00000
    142     -15.7277      2.00000
    143     -15.6891      2.00000
    144     -15.5982      2.00000
    145     -15.5599      2.00000
    146     -15.5348      2.00000
    147     -15.4945      2.00000
    148     -15.4409      2.00000
    149     -15.4074      2.00000
    150     -15.3931      2.00000
    151     -15.3819      2.00000
    152     -15.3739      2.00000
    153     -15.3490      2.00000
    154     -15.3291      2.00000
    155     -15.3161      2.00000
    156     -15.2858      2.00000
    157     -15.2683      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2139      2.00000
    161     -15.1990      2.00000
    162     -15.1950      2.00000
    163     -15.1838      2.00000
    164     -15.1784      2.00000
    165     -15.1737      2.00000
    166     -15.1625      2.00000
    167     -15.1559      2.00000
    168     -15.1354      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0689      2.00000
    173     -15.0476      2.00000
    174     -15.0400      2.00000
    175     -15.0270      2.00000
    176     -15.0041      2.00000
    177     -14.9981      2.00000
    178     -14.9896      2.00000
    179     -14.9754      2.00000
    180     -14.9594      2.00000
    181     -14.9335      2.00000
    182     -14.9225      2.00000
    183     -14.9117      2.00000
    184     -14.8916      2.00000
    185     -14.8876      2.00000
    186     -14.8657      2.00000
    187     -14.8551      2.00000
    188     -14.8401      2.00000
    189     -14.8309      2.00000
    190     -14.8208      2.00000
    191     -14.7898      2.00000
    192     -14.7641      2.00000
    193     -14.7568      2.00000
    194     -14.7386      2.00000
    195     -14.7242      2.00000
    196     -14.5576      2.00000
    197     -14.5282      2.00000
    198     -14.4516      2.00000
    199      -6.5211      2.00000
    200      -5.4208      2.00000
    201      -5.3067      2.00000
    202      -5.2851      2.00000
    203      -5.0867      2.00000
    204      -5.0721      2.00000
    205      -4.9877      2.00000
    206      -4.9635      2.00000
    207      -4.9581      2.00000
    208      -4.9375      2.00000
    209      -4.8808      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7038      2.00000
    214      -4.6743      2.00000
    215      -4.6630      2.00000
    216      -4.6010      2.00000
    217      -4.5340      2.00000
    218      -3.6559      2.00000
    219      -3.4769      2.00000
    220      -3.3996      2.00000
    221      -3.2732      2.00000
    222      -3.2473      2.00000
    223      -3.1937      2.00000
    224      -3.1381      2.00000
    225      -3.0885      2.00000
    226      -3.0642      2.00000
    227      -3.0479      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9715      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9097      2.00000
    235      -2.8598      2.00000
    236      -2.8248      2.00000
    237      -2.7976      2.00000
    238      -2.7893      2.00000
    239      -2.7645      2.00000
    240      -2.7352      2.00000
    241      -2.7272      2.00000
    242      -2.7198      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6490      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5869      2.00000
    251      -2.5708      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4914      2.00000
    257      -2.4755      2.00000
    258      -2.4444      2.00000
    259      -2.4186      2.00000
    260      -2.3897      2.00000
    261      -2.3836      2.00000
    262      -2.3714      2.00000
    263      -2.3431      2.00000
    264      -2.3273      2.00000
    265      -2.3067      2.00000
    266      -2.2795      2.00000
    267      -2.2512      2.00000
    268      -2.2171      2.00000
    269      -2.1960      2.00000
    270      -2.1853      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1219      2.00000
    274      -2.0825      2.00000
    275      -2.0192      2.00000
    276      -1.9458      2.00000
    277      -1.6218      2.00000
    278      -1.4423      2.00000
    279      -1.2250      2.00000
    280      -1.1639      2.00000
    281      -1.0982      2.00000
    282      -1.0651      2.00000
    283      -0.9996      2.00000
    284      -0.9868      2.00000
    285      -0.9603      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8430      2.00000
    289      -0.8027      2.00000
    290      -0.7893      2.00000
    291      -0.7684      2.00000
    292      -0.7453      2.00000
    293      -0.7395      2.00000
    294      -0.7244      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6413      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6001      2.00000
    302      -0.5604      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5388      2.00000
    306      -0.4925      2.00000
    307      -0.4771      2.00000
    308      -0.4502      2.00000
    309      -0.4481      2.00000
    310      -0.4216      2.00000
    311      -0.3909      2.00000
    312      -0.3839      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3402      2.00000
    316      -0.3231      2.00000
    317      -0.3074      2.00000
    318      -0.3015      2.00000
    319      -0.2848      2.00000
    320      -0.2795      2.00000
    321      -0.2689      2.00000
    322      -0.2408      2.00000
    323      -0.2366      2.00000
    324      -0.2261      2.00000
    325      -0.2146      2.00000
    326      -0.2037      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1199      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0072      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3032      2.00000
    354       0.3354      2.00000
    355       0.3422      2.00000
    356       0.3839      2.00000
    357       0.4035      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4795      2.00000
    361       0.4917      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5602      2.00000
    365       0.6537      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7102      2.00000
    369       0.7256      2.00000
    370       0.7501      2.00000
    371       0.8280      2.00000
    372       0.8635      2.00000
    373       0.9074      2.00000
    374       0.9527      2.00000
    375       0.9541      2.00000
    376       0.9979      2.00000
    377       1.0081      2.00000
    378       1.0420      2.00000
    379       1.0582      2.00000
    380       1.0888      2.00000
    381       1.1024      2.00000
    382       1.1300      2.00000
    383       1.1395      2.00000
    384       1.1500      2.00000
    385       1.1795      2.00000
    386       1.2162      2.00000
    387       1.2172      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2887      2.00000
    393       1.3041      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3725      2.00000
    398       1.3773      2.00000
    399       1.3857      2.00000
    400       1.4145      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4451      2.00000
    404       1.4536      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4962      2.00000
    408       1.5084      2.00000
    409       1.5204      2.00000
    410       1.5354      2.00000
    411       1.5554      2.00000
    412       1.5797      2.00000
    413       1.5923      2.00000
    414       1.6056      2.00000
    415       1.6222      2.00000
    416       1.6260      2.00000
    417       1.6479      2.00000
    418       1.6622      2.00000
    419       1.6870      2.00000
    420       1.7040      2.00000
    421       1.7206      2.00000
    422       1.7475      2.00000
    423       1.7630      2.00000
    424       1.7882      2.00000
    425       1.8036      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8762      2.00000
    429       1.9340      2.00000
    430       1.9692      2.00000
    431       1.9892      2.00000
    432       2.0457      2.00000
    433       7.2624      0.00000
    434       7.8712      0.00000
    435       8.0174      0.00000
    436       8.0871      0.00000
    437       8.1092      0.00000
    438       8.1503      0.00000
    439       8.2932      0.00000
    440       8.3759      0.00000
    441       8.3903      0.00000
    442       8.4397      0.00000
    443       8.4632      0.00000
    444       8.5071      0.00000
    445       8.5355      0.00000
    446       8.5780      0.00000
    447       8.6318      0.00000
    448       8.6439      0.00000
    449       8.6817      0.00000
    450       8.7107      0.00000
    451       8.7406      0.00000
    452       8.7477      0.00000
    453       8.7572      0.00000
    454       8.7751      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8688      0.00000
    458       8.8871      0.00000
    459       8.9166      0.00000
    460       8.9194      0.00000
    461       8.9393      0.00000
    462       8.9493      0.00000
    463       8.9892      0.00000
    464       9.0104      0.00000
    465       9.0350      0.00000
    466       9.0367      0.00000
    467       9.0594      0.00000
    468       9.0848      0.00000
    469       9.1077      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1631      0.00000
    474       9.1859      0.00000
    475       9.1966      0.00000
    476       9.2172      0.00000
    477       9.2308      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2881      0.00000
    481       9.2982      0.00000
    482       9.3040      0.00000
    483       9.3261      0.00000
    484       9.3417      0.00000
    485       9.3562      0.00000
    486       9.3669      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4031      0.00000
    490       9.4211      0.00000
    491       9.4369      0.00000
    492       9.4445      0.00000
    493       9.4683      0.00000
    494       9.4969      0.00000
    495       9.5043      0.00000
    496       9.5223      0.00000
    497       9.5276      0.00000
    498       9.5534      0.00000
    499       9.5554      0.00000
    500       9.5618      0.00000
    501       9.5751      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6163      0.00000
    505       9.6255      0.00000
    506       9.6331      0.00000
    507       9.6385      0.00000
    508       9.6504      0.00000
    509       9.6698      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7247      0.00000
    514       9.7422      0.00000
    515       9.7583      0.00000
    516       9.7758      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8428      0.00000
    520       9.8579      0.00000
    521       9.8625      0.00000
    522       9.8841      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2915      2.00000
      3     -36.2128      2.00000
      4     -36.1530      2.00000
      5     -36.1502      2.00000
      6     -36.1478      2.00000
      7     -36.0963      2.00000
      8     -35.9538      2.00000
      9     -35.8948      2.00000
     10     -35.8883      2.00000
     11     -35.8583      2.00000
     12     -35.8253      2.00000
     13     -35.7703      2.00000
     14     -35.7588      2.00000
     15     -35.7465      2.00000
     16     -35.7363      2.00000
     17     -35.7245      2.00000
     18     -35.7215      2.00000
     19     -35.6920      2.00000
     20     -35.6847      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5374      2.00000
     24     -35.5278      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4211      2.00000
     31     -18.7940      2.00000
     32     -18.6550      2.00000
     33     -18.6154      2.00000
     34     -18.3780      2.00000
     35     -18.3614      2.00000
     36     -18.3316      2.00000
     37     -18.2946      2.00000
     38     -18.2686      2.00000
     39     -18.2386      2.00000
     40     -18.2051      2.00000
     41     -18.1118      2.00000
     42     -18.1012      2.00000
     43     -18.0417      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9949      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6689      2.00000
     51     -17.5791      2.00000
     52     -17.5509      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4825      2.00000
     56     -17.4116      2.00000
     57     -17.3920      2.00000
     58     -17.3727      2.00000
     59     -17.3479      2.00000
     60     -17.3302      2.00000
     61     -17.3144      2.00000
     62     -17.3121      2.00000
     63     -17.2868      2.00000
     64     -17.2384      2.00000
     65     -17.2138      2.00000
     66     -17.2118      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1740      2.00000
     70     -17.1733      2.00000
     71     -17.1600      2.00000
     72     -17.1373      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0862      2.00000
     76     -17.0726      2.00000
     77     -17.0647      2.00000
     78     -17.0418      2.00000
     79     -17.0368      2.00000
     80     -17.0220      2.00000
     81     -17.0152      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9826      2.00000
     85     -16.9715      2.00000
     86     -16.9654      2.00000
     87     -16.9545      2.00000
     88     -16.9539      2.00000
     89     -16.9460      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8943      2.00000
     95     -16.8846      2.00000
     96     -16.8654      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8292      2.00000
    101     -16.8220      2.00000
    102     -16.8041      2.00000
    103     -16.7934      2.00000
    104     -16.7868      2.00000
    105     -16.7803      2.00000
    106     -16.7747      2.00000
    107     -16.7692      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7076      2.00000
    114     -16.6984      2.00000
    115     -16.6974      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6495      2.00000
    120     -16.6394      2.00000
    121     -16.6229      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3630      2.00000
    139     -16.3341      2.00000
    140     -15.8902      2.00000
    141     -15.7432      2.00000
    142     -15.7234      2.00000
    143     -15.6805      2.00000
    144     -15.5903      2.00000
    145     -15.5598      2.00000
    146     -15.5508      2.00000
    147     -15.4736      2.00000
    148     -15.4572      2.00000
    149     -15.4117      2.00000
    150     -15.4085      2.00000
    151     -15.3680      2.00000
    152     -15.3609      2.00000
    153     -15.3439      2.00000
    154     -15.3338      2.00000
    155     -15.3204      2.00000
    156     -15.2911      2.00000
    157     -15.2733      2.00000
    158     -15.2408      2.00000
    159     -15.2180      2.00000
    160     -15.2068      2.00000
    161     -15.2009      2.00000
    162     -15.1951      2.00000
    163     -15.1886      2.00000
    164     -15.1752      2.00000
    165     -15.1712      2.00000
    166     -15.1647      2.00000
    167     -15.1616      2.00000
    168     -15.1324      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0688      2.00000
    173     -15.0475      2.00000
    174     -15.0422      2.00000
    175     -15.0242      2.00000
    176     -15.0072      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9770      2.00000
    180     -14.9578      2.00000
    181     -14.9344      2.00000
    182     -14.9216      2.00000
    183     -14.9132      2.00000
    184     -14.8899      2.00000
    185     -14.8861      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8272      2.00000
    190     -14.8206      2.00000
    191     -14.7900      2.00000
    192     -14.7663      2.00000
    193     -14.7552      2.00000
    194     -14.7400      2.00000
    195     -14.7245      2.00000
    196     -14.5569      2.00000
    197     -14.5277      2.00000
    198     -14.4520      2.00000
    199      -6.5158      2.00000
    200      -5.4325      2.00000
    201      -5.3321      2.00000
    202      -5.2419      2.00000
    203      -5.0822      2.00000
    204      -5.0786      2.00000
    205      -4.9862      2.00000
    206      -4.9733      2.00000
    207      -4.9655      2.00000
    208      -4.9330      2.00000
    209      -4.8780      2.00000
    210      -4.7986      2.00000
    211      -4.7918      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6601      2.00000
    216      -4.5998      2.00000
    217      -4.5347      2.00000
    218      -3.6537      2.00000
    219      -3.4363      2.00000
    220      -3.3950      2.00000
    221      -3.2740      2.00000
    222      -3.2391      2.00000
    223      -3.1620      2.00000
    224      -3.1059      2.00000
    225      -3.1018      2.00000
    226      -3.0810      2.00000
    227      -3.0783      2.00000
    228      -3.0125      2.00000
    229      -2.9952      2.00000
    230      -2.9777      2.00000
    231      -2.9569      2.00000
    232      -2.9241      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8277      2.00000
    237      -2.8136      2.00000
    238      -2.7809      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7448      2.00000
    242      -2.7225      2.00000
    243      -2.7134      2.00000
    244      -2.7052      2.00000
    245      -2.6946      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6139      2.00000
    250      -2.5918      2.00000
    251      -2.5804      2.00000
    252      -2.5624      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4160      2.00000
    260      -2.3986      2.00000
    261      -2.3847      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3359      2.00000
    265      -2.2970      2.00000
    266      -2.2823      2.00000
    267      -2.2519      2.00000
    268      -2.2206      2.00000
    269      -2.2019      2.00000
    270      -2.1833      2.00000
    271      -2.1809      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0789      2.00000
    275      -2.0171      2.00000
    276      -1.9447      2.00000
    277      -1.6226      2.00000
    278      -1.5123      2.00000
    279      -1.2286      2.00000
    280      -1.1332      2.00000
    281      -1.0919      2.00000
    282      -1.0392      2.00000
    283      -0.9776      2.00000
    284      -0.9655      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8698      2.00000
    288      -0.8233      2.00000
    289      -0.8030      2.00000
    290      -0.7883      2.00000
    291      -0.7665      2.00000
    292      -0.7606      2.00000
    293      -0.7224      2.00000
    294      -0.7138      2.00000
    295      -0.6936      2.00000
    296      -0.6820      2.00000
    297      -0.6748      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6240      2.00000
    301      -0.6095      2.00000
    302      -0.5567      2.00000
    303      -0.5503      2.00000
    304      -0.5347      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4587      2.00000
    309      -0.4477      2.00000
    310      -0.4243      2.00000
    311      -0.3817      2.00000
    312      -0.3804      2.00000
    313      -0.3763      2.00000
    314      -0.3594      2.00000
    315      -0.3486      2.00000
    316      -0.3216      2.00000
    317      -0.3107      2.00000
    318      -0.2966      2.00000
    319      -0.2879      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1653      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1233      2.00000
    332      -0.1115      2.00000
    333      -0.0869      2.00000
    334      -0.0629      2.00000
    335      -0.0609      2.00000
    336      -0.0122      2.00000
    337       0.0052      2.00000
    338       0.0103      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0747      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1185      2.00000
    345       0.1587      2.00000
    346       0.1676      2.00000
    347       0.1995      2.00000
    348       0.2130      2.00000
    349       0.2205      2.00000
    350       0.2405      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3007      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3845      2.00000
    357       0.4056      2.00000
    358       0.4231      2.00000
    359       0.4555      2.00000
    360       0.4769      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5512      2.00000
    364       0.5569      2.00000
    365       0.6495      2.00000
    366       0.6531      2.00000
    367       0.6804      2.00000
    368       0.7062      2.00000
    369       0.7232      2.00000
    370       0.8078      2.00000
    371       0.8218      2.00000
    372       0.8699      2.00000
    373       0.9097      2.00000
    374       0.9193      2.00000
    375       0.9542      2.00000
    376       0.9966      2.00000
    377       1.0242      2.00000
    378       1.0467      2.00000
    379       1.0548      2.00000
    380       1.0757      2.00000
    381       1.0881      2.00000
    382       1.1057      2.00000
    383       1.1459      2.00000
    384       1.1714      2.00000
    385       1.1952      2.00000
    386       1.2074      2.00000
    387       1.2232      2.00000
    388       1.2405      2.00000
    389       1.2480      2.00000
    390       1.2561      2.00000
    391       1.2725      2.00000
    392       1.2815      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3390      2.00000
    396       1.3489      2.00000
    397       1.3746      2.00000
    398       1.3919      2.00000
    399       1.3961      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4297      2.00000
    403       1.4333      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4807      2.00000
    407       1.5091      2.00000
    408       1.5139      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5759      2.00000
    413       1.5987      2.00000
    414       1.6092      2.00000
    415       1.6168      2.00000
    416       1.6247      2.00000
    417       1.6460      2.00000
    418       1.6670      2.00000
    419       1.6919      2.00000
    420       1.6993      2.00000
    421       1.7154      2.00000
    422       1.7387      2.00000
    423       1.7667      2.00000
    424       1.7809      2.00000
    425       1.8052      2.00000
    426       1.8228      2.00000
    427       1.8397      2.00000
    428       1.8710      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0462      2.00000
    433       7.2186      0.00000
    434       7.9372      0.00000
    435       7.9936      0.00000
    436       8.0550      0.00000
    437       8.1252      0.00000
    438       8.1390      0.00000
    439       8.2762      0.00000
    440       8.3354      0.00000
    441       8.4066      0.00000
    442       8.4696      0.00000
    443       8.4837      0.00000
    444       8.5117      0.00000
    445       8.5629      0.00000
    446       8.5976      0.00000
    447       8.6108      0.00000
    448       8.6379      0.00000
    449       8.6656      0.00000
    450       8.6967      0.00000
    451       8.7158      0.00000
    452       8.7379      0.00000
    453       8.7715      0.00000
    454       8.7955      0.00000
    455       8.8252      0.00000
    456       8.8435      0.00000
    457       8.8532      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9410      0.00000
    461       8.9583      0.00000
    462       8.9718      0.00000
    463       8.9957      0.00000
    464       9.0157      0.00000
    465       9.0299      0.00000
    466       9.0454      0.00000
    467       9.0545      0.00000
    468       9.0991      0.00000
    469       9.1157      0.00000
    470       9.1411      0.00000
    471       9.1538      0.00000
    472       9.1647      0.00000
    473       9.1859      0.00000
    474       9.2001      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2373      0.00000
    478       9.2419      0.00000
    479       9.2573      0.00000
    480       9.2649      0.00000
    481       9.2944      0.00000
    482       9.3125      0.00000
    483       9.3362      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3675      0.00000
    487       9.3760      0.00000
    488       9.3860      0.00000
    489       9.4035      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4379      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4899      0.00000
    496       9.5214      0.00000
    497       9.5378      0.00000
    498       9.5518      0.00000
    499       9.5670      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5977      0.00000
    503       9.6035      0.00000
    504       9.6143      0.00000
    505       9.6257      0.00000
    506       9.6487      0.00000
    507       9.6593      0.00000
    508       9.6622      0.00000
    509       9.6849      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7644      0.00000
    516       9.7802      0.00000
    517       9.7949      0.00000
    518       9.8072      0.00000
    519       9.8254      0.00000
    520       9.8521      0.00000
    521       9.8629      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.377   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.377   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.57184-16752.80592-15824.08716     3.83402     2.73729   -51.12078
  Hartree  5565.84431  5665.78378  6098.37686     3.63089     3.34108   -26.17703
  E(xc)   -4054.10284 -4053.41372 -4049.05010     0.14136    -0.23892    -0.09858
  Local   -1894.20572 -2178.15077 -3464.53142    -3.99046   -10.92666    72.53137
  n-local -2183.79398 -2182.86687 -2200.13765     0.08404     1.10933    -0.89825
  augment  1164.28189  1163.48512  1164.38065    -0.25884     0.13182     0.46555
  Kinetic 15142.21225 15124.36032 15062.26638    -5.66754     2.46157     5.19385
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.43244   -49.70456   -48.87894    -2.22654    -1.38448    -0.10385
  in kB     -47.36077   -48.60475   -47.79740    -2.17727    -1.35385    -0.10155
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.589E-03 -.475E-03 0.614E-04
   0.977E+02 0.578E+01 0.984E+02   -.117E+03 0.269E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   0.366E-03 0.425E-03 -.163E-03
   0.107E+03 0.727E+01 0.916E+02   -.125E+03 0.304E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.548E-03 0.406E-03 -.185E-03
   -.890E+02 0.377E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.565E-04 -.103E-03 0.100E-04
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   0.180E-03 0.781E-04 0.140E-03
   -.905E+02 -.564E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.776E-04 -.386E-03 0.539E-04
   -.503E+02 0.788E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.966E+00 0.200E+02 0.265E+02   0.261E-04 -.351E-03 -.138E-03
   -.543E+02 0.757E+02 0.998E+02   0.574E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   -.518E-03 0.381E-03 -.295E-03
   -.656E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.829E+00 0.201E+02 0.250E+02   0.826E-03 -.165E-03 0.174E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.267E+02   -.264E-03 0.554E-04 -.228E-03
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.355E+01 -.207E+02 -.274E+02   -.339E-03 0.119E-03 0.137E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.294E+00 -.197E+02 -.275E+02   -.318E-03 -.392E-03 -.424E-03
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   -.147E-03 -.697E-03 -.154E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   0.106E-03 0.838E-03 -.927E-04
   -.438E+02 -.917E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.783E+01 0.267E+02   -.111E-03 -.403E-03 -.386E-03
   0.417E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.760E+01 -.270E+02   -.144E-04 -.235E-03 0.104E-04
   0.561E+02 0.715E+02 -.968E+02   -.738E+02 -.775E+02 0.126E+03   0.178E+02 0.601E+01 -.292E+02   0.117E-02 0.182E-02 0.135E-02
   0.411E+02 0.754E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.826E+01 -.279E+02   -.373E-04 0.238E-03 0.261E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.183E-03 -.312E-03 0.807E-04
   -.995E+02 -.154E+01 0.998E+02   0.115E+03 -.797E+01 -.129E+03   -.160E+02 0.952E+01 0.288E+02   -.123E-03 0.154E-03 -.118E-03
   -.908E+02 -.190E+01 0.104E+03   0.107E+03 -.770E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.736E-03 -.136E-03 0.314E-04
   0.854E+02 0.117E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.106E-03 -.425E-03 -.128E-04
   0.913E+02 0.204E+01 -.921E+02   -.106E+03 0.856E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.175E-03 0.276E-03 -.318E-03
   0.841E+02 0.702E+01 -.101E+03   -.100E+03 0.279E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.317E-03 -.132E-04 -.163E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.117E+00 -.199E+02 0.272E+02   -.301E-03 -.155E-03 0.296E-03
   0.577E+02 -.835E+02 0.997E+02   -.578E+02 0.103E+03 -.128E+03   0.352E-01 -.196E+02 0.283E+02   0.199E-03 0.140E-03 -.475E-03
   0.500E+02 -.792E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.283E+00 -.196E+02 0.265E+02   0.383E-03 -.268E-03 -.247E-04
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.189E-03 -.271E-03 0.360E-03
   -.530E+02 0.814E+02 -.838E+02   0.502E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   0.542E-04 -.572E-04 -.440E-03
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.845E+00 0.201E+02 -.280E+02   -.181E-03 -.185E-03 -.890E-05
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.655E-04 0.122E-03 0.214E-03
   0.535E+02 0.645E+02 0.110E+03   -.688E+02 -.742E+02 -.136E+03   0.153E+02 0.961E+01 0.259E+02   0.752E-03 0.717E-03 0.119E-02
   0.476E+02 0.822E+02 0.979E+02   -.650E+02 -.929E+02 -.124E+03   0.174E+02 0.107E+02 0.256E+02   -.694E-05 -.110E-02 0.319E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   -.178E-03 -.165E-03 -.122E-03
   -.501E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.109E-03 0.281E-03 -.259E-03
   -.426E+02 -.855E+02 -.981E+02   0.601E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.368E-03 0.159E-02 -.330E-03
   -.638E+02 -.239E+02 -.237E+01   0.896E+02 0.431E+02 0.283E+01   -.258E+02 -.192E+02 -.469E+00   -.332E-03 -.217E-03 0.134E-03
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.293E-03 -.263E-03 -.428E-03
   -.619E+02 -.251E+02 -.138E+01   0.878E+02 0.442E+02 0.210E+01   -.260E+02 -.192E+02 -.716E+00   0.232E-03 -.257E-04 0.479E-03
   0.619E+02 0.239E+02 0.238E+01   -.877E+02 -.429E+02 -.297E+01   0.258E+02 0.190E+02 0.588E+00   -.901E-04 -.994E-04 0.173E-03
   0.743E+02 0.183E+02 0.434E+00   -.977E+02 -.403E+02 -.889E+00   0.234E+02 0.220E+02 0.454E+00   0.799E-03 -.828E-03 -.175E-03
   0.657E+02 0.227E+02 0.454E+01   -.914E+02 -.418E+02 -.477E+01   0.257E+02 0.190E+02 0.236E+00   -.138E-03 -.570E-04 -.449E-03
   0.524E+02 -.420E+02 -.187E+01   -.819E+02 0.547E+02 0.205E+01   0.295E+02 -.127E+02 -.185E+00   -.727E-04 -.378E-03 -.279E-04
   0.537E+02 -.370E+02 -.501E+01   -.832E+02 0.504E+02 0.483E+01   0.295E+02 -.134E+02 0.171E+00   0.897E-04 -.137E-03 -.268E-03
   0.507E+02 -.523E+02 -.122E+00   -.799E+02 0.652E+02 0.787E+00   0.293E+02 -.128E+02 -.664E+00   -.271E-04 0.291E-03 -.527E-04
   -.525E+02 0.451E+02 0.111E+01   0.819E+02 -.578E+02 -.135E+01   -.294E+02 0.127E+02 0.232E+00   -.581E-04 -.174E-03 0.687E-04
   -.578E+02 0.250E+02 0.771E+01   0.885E+02 -.368E+02 -.841E+01   -.306E+02 0.118E+02 0.707E+00   0.796E-03 0.446E-03 0.751E-04
   -.526E+02 0.415E+02 0.357E+01   0.820E+02 -.544E+02 -.358E+01   -.294E+02 0.128E+02 0.168E-01   -.513E-04 -.393E-03 0.180E-03
   0.113E+02 0.668E+02 0.443E+01   -.761E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.410E+00   -.332E-03 -.322E-03 0.444E-04
   0.126E+02 0.709E+02 0.464E+01   -.847E+01 -.103E+03 -.551E+01   -.417E+01 0.317E+02 0.873E+00   -.337E-03 0.151E-03 -.335E-03
   0.916E+01 0.709E+02 0.128E+02   -.554E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.775E+00   -.361E-03 -.147E-03 -.145E-03
   -.983E+01 -.687E+02 -.655E+01   0.634E+01 0.101E+03 0.718E+01   0.349E+01 -.320E+02 -.632E+00   -.377E-03 -.252E-03 0.183E-05
   0.158E+02 -.550E+02 -.571E+01   -.234E+02 0.861E+02 0.598E+01   0.758E+01 -.312E+02 -.276E+00   0.102E-03 0.455E-03 0.720E-05
   -.115E+02 -.658E+02 -.441E+01   0.780E+01 0.976E+02 0.528E+01   0.370E+01 -.318E+02 -.869E+00   -.113E-03 -.327E-03 0.413E-04
   -.860E+02 0.132E+02 0.661E+01   0.115E+03 0.155E+01 -.780E+01   -.285E+02 -.148E+02 0.119E+01   -.457E-03 -.446E-03 -.165E-03
   -.846E+02 0.912E+01 0.163E+02   0.113E+03 0.615E+01 -.192E+02   -.283E+02 -.153E+02 0.287E+01   0.123E-03 0.849E-05 -.694E-05
   -.878E+02 0.176E+02 0.750E+01   0.116E+03 -.277E+01 -.840E+01   -.285E+02 -.148E+02 0.896E+00   0.254E-03 -.189E-04 -.164E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.242E-03 -.378E-03 0.793E-04
   0.678E+02 0.102E+02 -.221E+02   -.940E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   -.143E-03 0.854E-04 -.772E-04
   0.854E+02 -.123E+02 0.204E+00   -.114E+03 -.252E+01 -.167E-01   0.285E+02 0.148E+02 -.185E+00   -.276E-03 -.150E-03 0.212E-03
   0.316E+02 -.811E+02 0.500E+01   -.586E+02 0.984E+02 -.604E+01   0.270E+02 -.172E+02 0.104E+01   -.264E-03 -.101E-03 -.235E-04
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.885E+01   0.272E+02 -.174E+02 0.226E+01   0.331E-03 -.723E-04 -.815E-05
   0.327E+02 -.867E+02 0.432E+01   -.600E+02 0.104E+03 -.495E+01   0.273E+02 -.174E+02 0.629E+00   0.342E-03 -.163E-03 0.237E-04
   -.330E+02 0.817E+02 -.261E+01   0.601E+02 -.991E+02 0.223E+01   -.271E+02 0.174E+02 0.379E+00   -.103E-03 -.295E-04 0.136E-03
   -.566E+02 0.515E+02 -.154E+01   0.849E+02 -.649E+02 0.253E+01   -.283E+02 0.134E+02 -.988E+00   0.442E-03 0.105E-04 -.132E-03
   -.324E+02 0.801E+02 0.981E+00   0.595E+02 -.974E+02 -.933E+00   -.271E+02 0.172E+02 -.486E-01   -.310E-03 -.837E-04 -.104E-03
   0.546E+02 0.675E+02 -.362E+01   -.560E+02 -.995E+02 0.385E+01   0.140E+01 0.320E+02 -.227E+00   -.118E-03 -.332E-03 0.136E-03
   0.630E+02 0.684E+02 -.810E+01   -.651E+02 -.100E+03 0.810E+01   0.214E+01 0.321E+02 0.175E-02   0.198E-03 0.136E-03 -.363E-03
   0.517E+02 0.639E+02 -.137E+02   -.529E+02 -.958E+02 0.162E+02   0.121E+01 0.319E+02 -.249E+01   0.627E-04 0.294E-03 0.831E-03
   -.522E+02 -.672E+02 0.881E+01   0.535E+02 0.992E+02 -.108E+02   -.133E+01 -.320E+02 0.203E+01   -.596E-04 -.180E-03 0.268E-03
   -.403E+02 -.662E+02 0.278E+02   0.406E+02 0.982E+02 -.338E+02   -.324E+00 -.320E+02 0.601E+01   0.418E-03 0.902E-03 -.832E-03
   -.547E+02 -.686E+02 0.119E+02   0.561E+02 0.101E+03 -.135E+02   -.143E+01 -.321E+02 0.155E+01   -.146E-04 -.529E-03 -.586E-03
   0.513E-03 0.101E+00 0.308E+02   0.165E+00 0.430E+00 -.637E+02   -.166E+00 -.533E+00 0.329E+02   -.122E-03 -.218E-03 -.181E-03
   -.204E+01 -.189E+00 0.197E+02   0.337E+01 0.349E+01 -.527E+02   -.133E+01 -.330E+01 0.330E+02   0.430E-03 0.662E-03 -.306E-03
   0.238E+01 0.249E+01 0.513E+02   -.214E+01 -.162E+01 -.842E+02   -.240E+00 -.862E+00 0.329E+02   0.264E-03 0.295E-03 -.339E-02
   -.397E+00 0.289E+00 0.276E+02   0.718E+00 0.369E+00 -.605E+02   -.322E+00 -.658E+00 0.329E+02   -.173E-04 0.770E-04 -.729E-03
   0.391E+02 0.892E+02 0.247E+01   -.494E+02 -.118E+03 -.249E+02   0.103E+02 0.283E+02 0.225E+02   -.189E-03 0.160E-03 0.452E-02
   0.484E+00 -.150E+00 0.354E+02   -.329E+00 0.871E+00 -.683E+02   -.156E+00 -.722E+00 0.329E+02   -.104E-03 -.244E-03 0.625E-03
   0.107E+03 0.471E+02 0.401E+01   -.105E+03 -.479E+02 -.391E+01   -.192E+01 0.805E+00 -.105E+00   0.203E-03 -.920E-04 0.527E-04
   0.101E+03 0.344E+02 -.284E+02   -.989E+02 -.355E+02 0.270E+02   -.185E+01 0.101E+01 0.142E+01   0.742E-04 0.142E-03 -.758E-03
   0.115E+03 0.553E+02 0.196E+02   -.113E+03 -.560E+02 -.187E+02   -.185E+01 0.697E+00 -.882E+00   -.396E-03 -.438E-03 -.286E-03
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.753E+00 0.436E+00   0.174E-03 0.153E-03 0.347E-03
   -.124E+03 -.808E+02 -.896E+01   0.120E+03 0.796E+02 0.884E+01   0.318E+01 0.121E+01 0.119E+00   -.287E-03 -.395E-04 0.171E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.807E+00 -.554E+00   0.216E-03 -.155E-03 -.851E-04
   -.961E+02 0.689E+02 0.457E+01   0.958E+02 -.669E+02 -.455E+01   0.333E+00 -.207E+01 -.275E-01   0.222E-03 -.185E-03 0.138E-03
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.136E+02   0.282E+00 -.188E+01 0.865E+00   0.104E-03 0.268E-03 -.596E-03
   -.977E+02 0.770E+02 0.262E+02   0.975E+02 -.749E+02 -.254E+02   0.146E+00 -.204E+01 -.705E+00   0.635E-03 0.194E-03 -.231E-03
   0.922E+02 -.699E+02 -.265E+01   -.919E+02 0.677E+02 0.243E+01   -.302E+00 0.212E+01 0.216E+00   -.181E-04 -.127E-03 0.140E-03
   0.108E+03 -.376E+02 -.302E+01   -.106E+03 0.358E+02 0.326E+01   -.220E+01 0.182E+01 -.250E+00   -.168E-03 0.326E-03 0.412E-03
   0.956E+02 -.694E+02 0.138E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.213E+01 -.593E+00   0.224E-03 -.565E-04 0.204E-03
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.592E+01   0.162E+01 0.135E+01 -.142E+00   0.152E-03 0.499E-04 0.266E-03
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.572E+00   -.830E-04 0.147E-03 -.411E-03
   -.645E+01 -.118E+03 0.350E+02   0.486E+01 0.117E+03 -.339E+02   0.160E+01 0.122E+01 -.105E+01   -.161E-03 0.603E-03 -.562E-04
   0.128E+02 0.113E+03 -.474E+01   -.112E+02 -.112E+03 0.436E+01   -.164E+01 -.129E+01 0.385E+00   0.139E-03 -.807E-04 0.131E-03
   -.586E+02 0.105E+03 -.749E+01   0.573E+02 -.103E+03 0.730E+01   0.130E+01 -.252E+01 0.187E+00   -.599E-03 0.286E-03 0.345E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.444E+00   -.291E-05 0.560E-04 0.275E-05
   0.682E+01 0.549E+01 -.713E+02   -.662E+01 -.539E+01 0.708E+02   -.197E+00 -.108E+00 0.549E+00   -.476E-04 -.908E-04 -.253E-03
   -.415E+01 -.188E+02 -.292E+02   0.391E+01 0.183E+02 0.302E+02   0.243E+00 0.531E+00 -.992E+00   0.323E-03 -.408E-03 -.237E-04
   0.278E+01 -.166E+01 -.448E+02   -.274E+01 0.160E+01 0.453E+02   -.429E-01 0.538E-01 -.445E+00   -.155E-03 0.134E-03 0.926E-04
   -.330E+00 0.705E+01 0.363E+02   0.439E+00 -.691E+01 -.371E+02   -.109E+00 -.141E+00 0.840E+00   0.197E-03 -.170E-03 -.148E-03
   0.330E+00 -.292E+01 0.635E+02   -.710E+00 0.313E+01 -.627E+02   0.379E+00 -.210E+00 -.829E+00   -.166E-03 -.520E-04 -.232E-03
   -.237E+01 -.377E+00 0.586E+02   0.233E+01 0.388E+00 -.584E+02   0.446E-01 -.113E-01 -.158E+00   -.310E-03 0.382E-03 -.467E-04
   0.338E+01 -.126E+01 -.599E+02   -.330E+01 0.122E+01 0.597E+02   -.771E-01 0.401E-01 0.160E+00   -.194E-03 0.152E-03 0.319E-03
   0.122E+02 -.146E+02 -.617E+02   -.124E+02 0.144E+02 0.610E+02   0.186E+00 0.169E+00 0.716E+00   0.150E-03 -.162E-03 -.220E-03
   0.433E+01 -.445E+01 -.382E+02   -.431E+01 0.441E+01 0.390E+02   -.253E-01 0.321E-01 -.823E+00   0.268E-03 -.248E-03 0.278E-03
   -.297E+01 0.356E+01 0.444E+02   0.295E+01 -.351E+01 -.448E+02   0.243E-01 -.479E-01 0.434E+00   -.668E-04 0.281E-03 0.327E-03
   -.882E+00 0.219E+02 0.327E+02   0.119E+01 -.218E+02 -.336E+02   -.304E+00 -.691E-01 0.890E+00   0.163E-03 -.266E-03 -.159E-03
   -.566E+01 -.205E+01 0.689E+02   0.550E+01 0.203E+01 -.683E+02   0.160E+00 0.173E-01 -.541E+00   -.456E-03 0.282E-03 0.909E-04
   0.998E+01 0.415E+02 0.219E+01   -.110E+02 -.407E+02 -.201E+01   0.102E+01 -.743E+00 -.176E+00   -.419E-03 -.541E-03 0.239E-04
   0.131E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.452E+01   0.952E+00 -.674E+00 0.148E+00   0.185E-05 0.238E-03 -.280E-03
   0.837E+01 0.454E+02 0.365E+01   -.932E+01 -.447E+02 -.312E+01   0.945E+00 -.760E+00 -.536E+00   -.122E-03 0.152E-03 -.233E-03
   -.791E+01 -.424E+02 -.107E+01   0.889E+01 0.416E+02 0.890E+00   -.980E+00 0.814E+00 0.183E+00   -.252E-03 -.310E-03 -.271E-04
   -.170E+02 -.295E+02 -.697E+01   0.188E+02 0.285E+02 0.678E+01   -.182E+01 0.998E+00 0.190E+00   0.436E-04 0.246E-03 0.173E-04
   -.103E+02 -.405E+02 0.228E+01   0.114E+02 0.397E+02 -.189E+01   -.104E+01 0.794E+00 -.395E+00   -.301E-03 -.311E-03 0.590E-04
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.154E+01   0.152E+00 0.124E+01 -.945E-01   -.206E-03 -.221E-03 0.147E-03
   -.437E+02 -.175E+02 0.190E+01   0.434E+02 0.162E+02 -.241E+01   0.331E+00 0.134E+01 0.505E+00   0.516E-04 0.303E-05 -.446E-03
   -.439E+02 -.123E+02 0.726E+00   0.436E+02 0.112E+02 -.148E+00   0.262E+00 0.102E+01 -.579E+00   0.180E-03 -.208E-03 0.197E-03
   0.398E+02 0.132E+02 -.598E+00   -.396E+02 -.119E+02 0.622E+00   -.191E+00 -.128E+01 -.242E-01   -.268E-03 -.263E-04 0.184E-04
   0.452E+02 -.454E+01 -.160E+01   -.453E+02 0.660E+01 0.173E+01   0.989E-01 -.206E+01 -.131E+00   0.319E-03 -.103E-03 -.101E-03
   0.412E+02 0.130E+02 0.252E+01   -.411E+02 -.117E+02 -.211E+01   -.197E+00 -.135E+01 -.412E+00   -.135E-03 -.195E-03 -.295E-03
   0.311E+02 -.287E+02 -.871E-02   -.300E+02 0.293E+02 0.188E+00   -.113E+01 -.522E+00 -.178E+00   -.220E-03 -.451E-03 -.137E-04
   0.321E+02 -.293E+02 -.580E+01   -.312E+02 0.297E+02 0.548E+01   -.838E+00 -.406E+00 0.329E+00   0.116E-03 0.278E-03 -.275E-03
   0.286E+02 -.355E+02 0.209E+01   -.275E+02 0.361E+02 -.137E+01   -.115E+01 -.540E+00 -.720E+00   0.196E-03 0.388E-03 -.896E-05
   -.303E+02 0.280E+02 0.123E+01   0.291E+02 -.286E+02 -.141E+01   0.119E+01 0.536E+00 0.179E+00   -.104E-03 -.106E-03 0.118E-03
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.106E+02   0.964E-01 0.525E-01 -.222E+01   0.504E-03 0.675E-03 0.121E-03
   -.319E+02 0.277E+02 0.353E+01   0.307E+02 -.282E+02 -.315E+01   0.120E+01 0.447E+00 -.385E+00   -.493E-04 -.444E-03 -.239E-04
   0.571E+00 0.126E+01 -.748E+02   -.648E+00 -.139E+01 0.827E+02   0.777E-01 0.134E+00 -.786E+01   0.459E-05 0.115E-04 -.459E-04
   0.164E+01 -.733E+00 -.772E+02   -.139E+01 0.190E+01 0.853E+02   -.257E+00 -.117E+01 -.802E+01   -.393E-05 -.158E-04 0.182E-03
   0.210E+00 0.105E+01 -.749E+02   -.239E+00 -.121E+01 0.828E+02   0.275E-01 0.152E+00 -.785E+01   0.342E-05 -.739E-06 0.432E-04
   0.278E+00 0.925E+00 -.751E+02   -.317E+00 -.104E+01 0.830E+02   0.371E-01 0.112E+00 -.785E+01   0.366E-05 -.411E-06 0.443E-04
   -.782E+01 -.116E+02 0.229E+02   0.938E+01 0.157E+02 -.254E+02   -.157E+01 -.402E+01 0.255E+01   0.437E-04 0.650E-04 0.165E-03
   0.651E+00 0.199E+01 -.739E+02   -.707E+00 -.224E+01 0.817E+02   0.570E-01 0.257E+00 -.783E+01   0.897E-05 0.143E-04 -.213E-03
   0.272E+01 0.723E+01 -.754E+02   -.304E+01 -.801E+01 0.833E+02   0.331E+00 0.781E+00 -.786E+01   0.153E-04 -.466E-05 -.158E-03
 -----------------------------------------------------------------------------------------------
   -.712E+01 -.148E+02 -.142E+03   0.485E-12 0.622E-12 0.568E-12   0.713E+01 0.148E+02 0.142E+03   -.237E-03 -.123E-02 -.174E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82680      0.69205      0.43173        -0.003410     -0.002782      0.000067
      2.75335      0.65051      7.37297         0.000926      0.001277     -0.000027
      2.82877      0.68562     14.24521         0.001010      0.003051     -0.001419
      1.89343      7.52653      6.37993        -0.000526      0.000016     -0.000603
      2.09959      7.58111     13.25248        -0.003036     -0.000865      0.000017
      1.90614      7.54287     20.20642         0.000368     -0.002405     -0.000040
      7.56547      2.11655      0.44702        -0.000136     -0.001784     -0.000209
      7.64420      2.09442      7.38185        -0.001781      0.000958     -0.002246
      7.50586      2.13308     14.28499         0.002953      0.000341      0.000608
     -2.70477      6.12319      6.36464        -0.000802      0.000080     -0.000668
     -2.90608      6.21469     13.21678         0.000555     -0.000601     -0.001371
     -2.73665      6.13247     20.18930        -0.001803     -0.001461     -0.001001
      3.94271      5.43758      0.41183        -0.001032     -0.003863     -0.001355
      3.93511      5.38763      7.32692         0.000668      0.002951      0.000330
      3.91395      5.31297     14.17615        -0.000787     -0.002932     -0.001931
      0.83024      2.92621      6.40950        -0.000210     -0.001013      0.001011
      0.83926      2.92880     13.41373         0.007793      0.009147      0.000220
      0.83448      2.91318     20.23485        -0.000231      0.001875      0.001814
      1.91780      7.59914      3.88202        -0.000807     -0.001547     -0.000858
      1.93915      7.55382     10.76937         0.000934      0.002130      0.000335
      1.90088      7.57979     17.70366        -0.002718     -0.001358     -0.000569
      2.92903      0.72438      2.93303        -0.000536     -0.002030     -0.000196
      3.00391      0.71856      9.87112        -0.000223      0.000905     -0.000780
      2.91549      0.67588     16.74725         0.001854      0.000176     -0.001041
     -2.72994      6.15104      3.86353        -0.001262     -0.000483     -0.000869
     -2.74813      6.16488     10.73932         0.000249      0.000813     -0.000053
     -2.73240      6.14651     17.68700         0.001757     -0.000457     -0.001539
      7.45068      2.15814      2.94529        -0.001236     -0.001082     -0.000107
      7.37038      2.16124      9.86478         0.001069      0.000605     -0.002499
      7.44005      2.14546     16.78317        -0.000114     -0.001121      0.000671
      0.82539      2.73610      3.91228        -0.000719      0.000849     -0.000274
      0.76467      2.43400     10.98244        -0.001920     -0.003688      0.002834
      0.81334      2.77096     17.74033        -0.000568     -0.006835      0.001753
      3.96075      5.43715      2.91413        -0.001257     -0.001156     -0.001582
      3.96749      5.38438      9.83402         0.000956      0.003009      0.000158
      3.95810      5.51570     16.68476         0.001279      0.007674     -0.002895
     -0.84430      4.03087      1.70332        -0.001031     -0.000971      0.000454
     -0.82005      3.99941      8.68917         0.001589      0.000285     -0.000607
     -0.87061      4.02699     15.54063        -0.000322     -0.000578      0.001850
      5.62528      4.25140      5.10263         0.000249     -0.000141      0.000047
      5.69962      4.16489     11.98530         0.004354     -0.001253     -0.000671
      5.61217      4.24986     18.92254        -0.001947     -0.001066     -0.002692
      1.71236      5.52872      1.67684        -0.001823     -0.001611     -0.000548
      1.71378      5.53485      8.59744        -0.000390      0.001795     -0.000103
      1.70929      5.51000     15.47640         0.002228      0.000588      0.000252
      3.06336      2.74277      5.14252        -0.001475     -0.000177     -0.000075
      3.05208      2.66495     12.08286         0.000710      0.003039     -0.001338
      3.06356      2.73850     18.95518         0.000390     -0.002001      0.001038
     -0.86023      6.99579      1.65404        -0.000388     -0.003424     -0.000332
     -0.83376      6.99559      8.55753        -0.000537      0.000040     -0.000425
     -0.87829      6.96033     15.43986        -0.001091      0.002357     -0.002291
      5.65940      1.28778      5.16781        -0.001550     -0.002807     -0.000936
      5.66004      1.24446     12.06643         0.000490      0.002402      0.000627
      5.64046      1.27336     18.98145         0.000109     -0.000712      0.001343
      5.03060      1.03391      1.61032        -0.002413     -0.002107     -0.001891
      5.01799      1.04669      8.44491         0.000755      0.000074      0.000835
      5.02660      0.99668     15.42783         0.000660     -0.000138     -0.001159
     -0.25190      7.25517      5.12206        -0.001166     -0.002300     -0.000210
     -0.12971      7.17683     12.13739         0.000198      0.002879     -0.002374
     -0.25059      7.23632     18.95577        -0.001922     -0.000910      0.002108
      6.15012      3.84064      1.62652        -0.001248     -0.001211     -0.000516
      6.16754      3.84133      8.48206        -0.000244      0.002120      0.000563
      6.12526      3.84795     15.48517         0.001379     -0.000815     -0.000246
     -1.36585      4.42829      5.09935        -0.000949      0.000552     -0.000045
     -1.35984      4.55488     12.07207         0.003006      0.001294     -0.001142
     -1.37744      4.43439     18.93392        -0.000799     -0.001794     -0.000113
      3.15760      3.40798      1.67445        -0.001075     -0.003220      0.000829
      3.10615      3.38054      8.60701         0.001536      0.002396      0.000197
      3.16035      3.39092     15.58038         0.002105      0.002288      0.005794
      1.61652      4.86001      5.04146         0.000062      0.000153      0.001242
      1.58208      4.72696     11.83360         0.001138      0.000345     -0.004880
      1.62869      4.86513     18.88111        -0.000389     -0.002239     -0.004039
      0.00414      0.00435      1.90377        -0.001373     -0.001652      0.000286
      4.75486      8.24201      8.79783         0.001419      0.003055     -0.001945
      4.77620      8.28455     15.70815         0.001880      0.001077     -0.006083
     -0.00335     -0.00987      5.36686        -0.000388      0.000244     -0.000604
      9.64097      0.25498     12.09221        -0.001336      0.002869      0.006539
     -0.00021      0.00283     19.17023        -0.001146     -0.001978      0.001290
      1.19841      2.07249      1.67199        -0.001122     -0.001743      0.000433
      1.14988      2.03820      8.53272         0.001996      0.001907      0.001105
      1.21301      2.06179     15.58287         0.001679      0.002356      0.000372
      3.57372      6.19405      5.08596         0.000115     -0.000222     -0.000727
      3.54577      6.07205     12.00005         0.000456      0.003027     -0.000084
      3.58373      6.19789     18.94330        -0.000922     -0.001556     -0.000835
      7.16315      0.00235      1.66127        -0.001363     -0.001362     -0.000380
      7.14122     -0.00802      8.51959         0.001105      0.000625     -0.000406
      7.16931     -0.00563     15.53089         0.000651     -0.000786     -0.000258
      2.38377      0.00108      5.09151        -0.000102     -0.000451     -0.000076
      2.64366     -0.02308     12.03397        -0.001521      0.001252     -0.000134
      2.39303     -0.00440     18.96297        -0.001484     -0.000799     -0.000256
     -3.57995      6.20282      1.64878        -0.001026     -0.001534     -0.000899
     -3.58530      6.19068      8.49751         0.000228      0.001866      0.000064
      5.97212      6.21111     15.50181         0.002339     -0.000230     -0.001548
     -1.19878      2.06180      5.10339        -0.000288      0.000180     -0.000592
      7.93640      2.29749     12.06122        -0.002949      0.002067     -0.000551
     -1.19634      2.07345     18.98027        -0.000268     -0.001806      0.000477
      0.02185      5.48369      6.82268         0.000266      0.000040     -0.000192
      0.05279      5.40068     13.81958         0.002432      0.001110     -0.000421
      0.01533      5.48933     20.69138        -0.000284     -0.003432     -0.000547
      4.74963      2.81737      6.79064         0.000752     -0.000700     -0.000277
      4.72629      2.78395     13.80710        -0.000781      0.002392      0.000504
      4.76231      2.78446     20.66877        -0.000800     -0.000104     -0.000189
      4.79292      2.73202      3.38387        -0.000825     -0.001929     -0.000238
      4.75706      2.70567     10.24874         0.000922      0.001063      0.000194
      4.79879      2.70018     17.26592         0.001478     -0.003643      0.000224
     -0.01587      5.55280      3.36476        -0.000064     -0.001789     -0.000195
     -0.01219      5.60460     10.25813         0.000249      0.001978     -0.000502
     -0.02083      5.54261     17.23384        -0.001428      0.002475     -0.000509
      3.67712      0.25438      1.65607        -0.000697     -0.000077     -0.000184
      3.67855      0.24968      8.54765        -0.000677      0.001627      0.000142
      3.67082      0.22178     15.47270         0.002009     -0.000900     -0.000564
      1.10641      8.02617      5.13469        -0.000349      0.001315     -0.000100
      1.20126      7.99514     12.06014        -0.001629     -0.001471      0.000873
      1.10389      8.01475     18.96809        -0.000149     -0.001690      0.000572
      7.50143      3.05841      1.68051        -0.000732     -0.001829      0.000895
      7.50671      3.05004      8.59052         0.000231     -0.000892      0.001215
      7.47246      3.06176     15.53593         0.002219      0.001612     -0.000618
     -2.71443      5.21654      5.10329        -0.000806     -0.001773      0.000270
     -2.75611      5.26816     12.00368         0.000197      0.001315     -0.000014
     -2.72879      5.21887     18.93763         0.000330     -0.000749     -0.001029
      3.15790      4.97061      1.67096         0.000772     -0.001149      0.000461
      3.14377      4.94328      8.58720         0.002216      0.001823     -0.000256
      3.15533      4.95062     15.49203        -0.001238      0.002576      0.000055
      1.61664      3.29981      5.11950         0.002278     -0.000720      0.000216
      1.59642      3.19231     12.09144         0.004411      0.005540      0.008868
      1.62105      3.30523     18.95714        -0.000535     -0.001023      0.000323
     -4.78925      8.24495      6.34460         0.000201      0.001016     -0.001875
      0.12917      0.42052     13.05809        -0.002861      0.000742      0.013618
     -0.00391     -0.01681     20.14907        -0.001691     -0.003546      0.001624
     -0.00063     -0.01025      2.88206        -0.001412     -0.002628     -0.000500
      0.41645      1.13824     11.60497        -0.001803     -0.000510      0.012254
      4.76881      8.25264     16.68765         0.001602     -0.000308     -0.007977
      4.71396      8.14479      9.76772         0.002159      0.006312      0.002457
 -----------------------------------------------------------------------------------
    total drift:                                0.004622     -0.010035      0.000316


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75391158 eV

  energy  without entropy=     -941.75391158  energy(sigma->0) =     -941.75391158
 
 d Force = 0.1128677E-03[ 0.107E-03, 0.119E-03]  d Energy = 0.1154921E-03-0.262E-05
 d Force = 0.9159069E-02[ 0.918E-02, 0.914E-02]  d Ewald  = 0.9159616E-02-0.548E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.43244     -2.22654     -0.10385
     -2.22654    -49.70456     -1.38448
     -0.10385     -1.38448    -48.87894
  FORCES: max atom, RMS     0.013935    0.003635
  FORCE total and by dimension    0.041918    0.013618
  Stress total and by dimension   84.965672   49.704561
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.848E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1974
 eigenvalue spectrum of G is  0.1974


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61484.65 KBytes
  max/ min on nodes  :       5769.50       4783.23

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    8.36: real time    8.40


----------------------------------------- Iteration  123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.57: real time    1.58
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.69: real time    1.69

 eigenvalue-minimisations  :  4374
 total energy-change (2. order) :-0.1648646E-04  (-0.3249554E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736292 magnetization 

 Broyden mixing:
  rms(total) = 0.25143E-02    rms(broyden)= 0.25098E-02
  rms(prec ) = 0.25348E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01892385
  -Hartree energ DENC   =    -17329.99725487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10826195
  PAW double counting   =    101792.72437016  -101788.94101611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69776622
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75392846 eV

  energy without entropy =     -941.75392846  energy(sigma->0) =     -941.75392846


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4153
 total energy-change (2. order) :-0.8834788E-05  (-0.1051204E-04)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736313 magnetization 

 Broyden mixing:
  rms(total) = 0.79643E-03    rms(broyden)= 0.79447E-03
  rms(prec ) = 0.83779E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0998
  1.0998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01892385
  -Hartree energ DENC   =    -17329.99228145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10781696
  PAW double counting   =    101793.01277218  -101789.22927104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70245057
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75393729 eV

  energy without entropy =     -941.75393729  energy(sigma->0) =     -941.75393729


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.98: real time    0.99

 eigenvalue-minimisations  :  3074
 total energy-change (2. order) : 0.1470937E-05  (-0.3430600E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736370 magnetization 

 Broyden mixing:
  rms(total) = 0.42296E-03    rms(broyden)= 0.42265E-03
  rms(prec ) = 0.44940E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5618
  1.0052  2.1184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01892385
  -Hartree energ DENC   =    -17329.99276532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10778130
  PAW double counting   =    101793.05271927  -101789.26912369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70202401
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75393582 eV

  energy without entropy =     -941.75393582  energy(sigma->0) =     -941.75393582


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.52: real time    0.52
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2593
 total energy-change (2. order) : 0.3243622E-06  (-0.2114063E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8736370 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.01892385
  -Hartree energ DENC   =    -17329.99393764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10780762
  PAW double counting   =    101793.11461470  -101789.33094083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70095598
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75393549 eV

  energy without entropy =     -941.75393549  energy(sigma->0) =     -941.75393549


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2349       2 -71.5241       3 -71.6042       4 -71.3368       5 -71.8468
       6 -71.2630       7 -71.2306       8 -71.4964       9 -71.6616      10 -71.3205
      11 -71.7927      12 -71.2458      13 -71.2338      14 -71.5250      15 -71.6300
      16 -71.3451      17 -71.8294      18 -71.2716      19 -71.2866      20 -71.8230
      21 -71.3481      22 -71.2076      23 -71.6016      24 -71.4728      25 -71.3034
      26 -71.8188      27 -71.3353      28 -71.2181      29 -71.6584      30 -71.5071
      31 -71.2890      32 -72.2968      33 -71.3599      34 -71.2034      35 -71.6029
      36 -71.4609      37 -71.4495      38 -71.7994      39 -71.7716      40 -71.5460
      41 -72.1141      42 -71.5347      43 -71.4414      44 -71.7506      45 -71.7887
      46 -71.5566      47 -72.0715      48 -71.5405      49 -71.4511      50 -71.7823
      51 -71.7553      52 -71.5335      53 -72.1412      54 -71.5434      55 -71.4280
      56 -71.7447      57 -71.7369      58 -71.5080      59 -72.1724      60 -71.5138
      61 -71.4265      62 -71.7428      63 -71.7440      64 -71.5126      65 -72.1349
      66 -71.5019      67 -71.4243      68 -71.7642      69 -71.7490      70 -71.5230
      71 -72.1530      72 -71.5159      73 -70.9001      74 -71.2890      75 -71.2022
      76 -70.9972      77 -73.8258      78 -70.9704      79 -44.2963      80 -44.7696
      81 -44.5173      82 -44.4134      83 -45.2994      84 -44.4162      85 -44.3097
      86 -44.5967      87 -44.6112      88 -44.4046      89 -45.0084      90 -44.3765
      91 -44.3069      92 -44.5938      93 -44.6232      94 -44.3905      95 -45.1442
      96 -44.3699      97 -44.8456      98 -45.0301      99 -44.6468     100 -44.6999
     101 -45.0317     102 -44.5731     103 -44.6613     104 -45.1029     105 -44.7787
     106 -44.5647     107 -44.9686     108 -44.7410     109 -86.2653     110 -86.5945
     111 -86.5780     112 -86.3532     113 -86.9210     114 -86.3510     115 -86.2672
     116 -86.6085     117 -86.5976     118 -86.3541     119 -86.8879     120 -86.3421
     121 -86.2618     122 -86.5973     123 -86.5930     124 -86.3646     125 -87.0193
     126 -86.3563     127 -35.7326     128 -37.7326     129 -35.6790     130 -35.6260
     131 -36.4003     132 -35.8976     133 -36.1018
 
 
 
 E-fermi :   2.3137     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2912      2.00000
      3     -36.2125      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1478      2.00000
      7     -36.0956      2.00000
      8     -35.9531      2.00000
      9     -35.8946      2.00000
     10     -35.8877      2.00000
     11     -35.8590      2.00000
     12     -35.8259      2.00000
     13     -35.7710      2.00000
     14     -35.7587      2.00000
     15     -35.7469      2.00000
     16     -35.7367      2.00000
     17     -35.7242      2.00000
     18     -35.7212      2.00000
     19     -35.6918      2.00000
     20     -35.6843      2.00000
     21     -35.6520      2.00000
     22     -35.5389      2.00000
     23     -35.5376      2.00000
     24     -35.5279      2.00000
     25     -35.5147      2.00000
     26     -35.5019      2.00000
     27     -35.4960      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.7863      2.00000
     32     -18.6427      2.00000
     33     -18.6134      2.00000
     34     -18.4032      2.00000
     35     -18.3523      2.00000
     36     -18.3156      2.00000
     37     -18.3040      2.00000
     38     -18.2825      2.00000
     39     -18.2387      2.00000
     40     -18.2253      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0213      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8836      2.00000
     49     -17.8826      2.00000
     50     -17.7010      2.00000
     51     -17.6133      2.00000
     52     -17.5690      2.00000
     53     -17.5326      2.00000
     54     -17.4995      2.00000
     55     -17.4594      2.00000
     56     -17.4360      2.00000
     57     -17.4186      2.00000
     58     -17.3642      2.00000
     59     -17.3537      2.00000
     60     -17.3452      2.00000
     61     -17.2988      2.00000
     62     -17.2884      2.00000
     63     -17.2797      2.00000
     64     -17.2631      2.00000
     65     -17.2296      2.00000
     66     -17.1946      2.00000
     67     -17.1889      2.00000
     68     -17.1816      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1535      2.00000
     72     -17.1324      2.00000
     73     -17.1076      2.00000
     74     -17.0969      2.00000
     75     -17.0756      2.00000
     76     -17.0594      2.00000
     77     -17.0566      2.00000
     78     -17.0501      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0079      2.00000
     82     -17.0039      2.00000
     83     -16.9991      2.00000
     84     -16.9915      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9520      2.00000
     88     -16.9502      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9097      2.00000
     92     -16.9020      2.00000
     93     -16.8895      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8781      2.00000
     97     -16.8638      2.00000
     98     -16.8477      2.00000
     99     -16.8346      2.00000
    100     -16.8269      2.00000
    101     -16.8232      2.00000
    102     -16.8205      2.00000
    103     -16.8173      2.00000
    104     -16.7884      2.00000
    105     -16.7765      2.00000
    106     -16.7698      2.00000
    107     -16.7627      2.00000
    108     -16.7578      2.00000
    109     -16.7556      2.00000
    110     -16.7307      2.00000
    111     -16.7217      2.00000
    112     -16.7080      2.00000
    113     -16.6923      2.00000
    114     -16.6896      2.00000
    115     -16.6878      2.00000
    116     -16.6777      2.00000
    117     -16.6718      2.00000
    118     -16.6657      2.00000
    119     -16.6627      2.00000
    120     -16.6533      2.00000
    121     -16.6361      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5730      2.00000
    126     -16.5643      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4621      2.00000
    133     -16.4577      2.00000
    134     -16.4424      2.00000
    135     -16.4309      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3408      2.00000
    140     -15.8836      2.00000
    141     -15.7439      2.00000
    142     -15.7374      2.00000
    143     -15.7140      2.00000
    144     -15.5901      2.00000
    145     -15.5700      2.00000
    146     -15.5330      2.00000
    147     -15.4663      2.00000
    148     -15.4348      2.00000
    149     -15.4067      2.00000
    150     -15.3861      2.00000
    151     -15.3771      2.00000
    152     -15.3679      2.00000
    153     -15.3654      2.00000
    154     -15.3502      2.00000
    155     -15.3060      2.00000
    156     -15.2733      2.00000
    157     -15.2687      2.00000
    158     -15.2266      2.00000
    159     -15.2171      2.00000
    160     -15.2107      2.00000
    161     -15.2026      2.00000
    162     -15.1917      2.00000
    163     -15.1809      2.00000
    164     -15.1761      2.00000
    165     -15.1575      2.00000
    166     -15.1526      2.00000
    167     -15.1451      2.00000
    168     -15.1311      2.00000
    169     -15.1270      2.00000
    170     -15.0931      2.00000
    171     -15.0839      2.00000
    172     -15.0695      2.00000
    173     -15.0581      2.00000
    174     -15.0564      2.00000
    175     -15.0253      2.00000
    176     -14.9786      2.00000
    177     -14.9719      2.00000
    178     -14.9680      2.00000
    179     -14.9577      2.00000
    180     -14.9523      2.00000
    181     -14.9479      2.00000
    182     -14.9346      2.00000
    183     -14.9311      2.00000
    184     -14.9259      2.00000
    185     -14.8912      2.00000
    186     -14.8538      2.00000
    187     -14.8484      2.00000
    188     -14.8386      2.00000
    189     -14.8351      2.00000
    190     -14.8338      2.00000
    191     -14.8121      2.00000
    192     -14.7570      2.00000
    193     -14.7543      2.00000
    194     -14.7473      2.00000
    195     -14.7424      2.00000
    196     -14.5689      2.00000
    197     -14.5387      2.00000
    198     -14.4484      2.00000
    199      -6.5144      2.00000
    200      -5.5322      2.00000
    201      -5.2638      2.00000
    202      -5.2257      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9764      2.00000
    206      -4.9542      2.00000
    207      -4.9394      2.00000
    208      -4.9248      2.00000
    209      -4.9144      2.00000
    210      -4.8147      2.00000
    211      -4.7350      2.00000
    212      -4.7287      2.00000
    213      -4.6806      2.00000
    214      -4.6716      2.00000
    215      -4.6426      2.00000
    216      -4.5868      2.00000
    217      -4.5865      2.00000
    218      -3.5754      2.00000
    219      -3.3848      2.00000
    220      -3.3306      2.00000
    221      -3.2341      2.00000
    222      -3.1853      2.00000
    223      -3.0916      2.00000
    224      -3.0856      2.00000
    225      -3.0661      2.00000
    226      -3.0438      2.00000
    227      -3.0239      2.00000
    228      -3.0163      2.00000
    229      -2.9822      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8918      2.00000
    233      -2.8751      2.00000
    234      -2.8417      2.00000
    235      -2.8309      2.00000
    236      -2.8289      2.00000
    237      -2.8142      2.00000
    238      -2.8115      2.00000
    239      -2.7898      2.00000
    240      -2.7641      2.00000
    241      -2.7488      2.00000
    242      -2.7448      2.00000
    243      -2.7243      2.00000
    244      -2.7123      2.00000
    245      -2.6626      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6137      2.00000
    251      -2.5991      2.00000
    252      -2.5581      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5269      2.00000
    256      -2.5206      2.00000
    257      -2.4711      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4369      2.00000
    261      -2.3600      2.00000
    262      -2.3553      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3185      2.00000
    267      -2.2948      2.00000
    268      -2.2931      2.00000
    269      -2.2899      2.00000
    270      -2.2132      2.00000
    271      -2.1928      2.00000
    272      -2.1905      2.00000
    273      -2.1655      2.00000
    274      -2.1643      2.00000
    275      -2.0869      2.00000
    276      -1.9419      2.00000
    277      -1.6289      2.00000
    278      -1.4511      2.00000
    279      -1.3574      2.00000
    280      -1.2846      2.00000
    281      -1.1420      2.00000
    282      -1.0543      2.00000
    283      -1.0434      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8253      2.00000
    291      -0.7999      2.00000
    292      -0.7478      2.00000
    293      -0.7259      2.00000
    294      -0.7119      2.00000
    295      -0.7005      2.00000
    296      -0.6763      2.00000
    297      -0.6319      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6008      2.00000
    301      -0.5782      2.00000
    302      -0.5743      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5150      2.00000
    307      -0.4558      2.00000
    308      -0.4447      2.00000
    309      -0.4303      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3939      2.00000
    314      -0.3833      2.00000
    315      -0.3781      2.00000
    316      -0.3554      2.00000
    317      -0.3068      2.00000
    318      -0.2941      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2342      2.00000
    325      -0.1810      2.00000
    326      -0.1780      2.00000
    327      -0.1711      2.00000
    328      -0.1277      2.00000
    329      -0.1180      2.00000
    330      -0.1134      2.00000
    331      -0.1067      2.00000
    332      -0.1018      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0345      2.00000
    336      -0.0145      2.00000
    337      -0.0036      2.00000
    338       0.0093      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1245      2.00000
    343       0.1406      2.00000
    344       0.1572      2.00000
    345       0.1964      2.00000
    346       0.1996      2.00000
    347       0.2151      2.00000
    348       0.2230      2.00000
    349       0.2494      2.00000
    350       0.2562      2.00000
    351       0.2661      2.00000
    352       0.2915      2.00000
    353       0.2995      2.00000
    354       0.3169      2.00000
    355       0.3688      2.00000
    356       0.3760      2.00000
    357       0.3973      2.00000
    358       0.4020      2.00000
    359       0.4156      2.00000
    360       0.4291      2.00000
    361       0.4442      2.00000
    362       0.4464      2.00000
    363       0.5163      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6487      2.00000
    367       0.6507      2.00000
    368       0.7292      2.00000
    369       0.7770      2.00000
    370       0.8171      2.00000
    371       0.8444      2.00000
    372       0.8807      2.00000
    373       0.8890      2.00000
    374       0.9090      2.00000
    375       0.9525      2.00000
    376       0.9826      2.00000
    377       0.9879      2.00000
    378       1.0065      2.00000
    379       1.0323      2.00000
    380       1.0711      2.00000
    381       1.0959      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1401      2.00000
    385       1.1575      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2430      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3274      2.00000
    396       1.3375      2.00000
    397       1.3777      2.00000
    398       1.3924      2.00000
    399       1.4231      2.00000
    400       1.4391      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4632      2.00000
    404       1.4685      2.00000
    405       1.4795      2.00000
    406       1.4981      2.00000
    407       1.5055      2.00000
    408       1.5389      2.00000
    409       1.5514      2.00000
    410       1.5574      2.00000
    411       1.5764      2.00000
    412       1.5821      2.00000
    413       1.6011      2.00000
    414       1.6097      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6899      2.00000
    419       1.7151      2.00000
    420       1.7444      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8075      2.00000
    424       1.8110      2.00000
    425       1.8347      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9161      2.00000
    429       1.9244      2.00000
    430       1.9909      2.00000
    431       1.9924      2.00000
    432       2.0129      2.00000
    433       6.8272      0.00000
    434       7.6268      0.00000
    435       7.7319      0.00000
    436       8.0566      0.00000
    437       8.1468      0.00000
    438       8.1962      0.00000
    439       8.2252      0.00000
    440       8.4046      0.00000
    441       8.4540      0.00000
    442       8.5006      0.00000
    443       8.5251      0.00000
    444       8.5587      0.00000
    445       8.5680      0.00000
    446       8.5749      0.00000
    447       8.6108      0.00000
    448       8.6626      0.00000
    449       8.6775      0.00000
    450       8.7045      0.00000
    451       8.7125      0.00000
    452       8.7504      0.00000
    453       8.7663      0.00000
    454       8.7724      0.00000
    455       8.8366      0.00000
    456       8.8436      0.00000
    457       8.8588      0.00000
    458       8.8619      0.00000
    459       8.9020      0.00000
    460       8.9300      0.00000
    461       8.9384      0.00000
    462       8.9508      0.00000
    463       8.9608      0.00000
    464       8.9774      0.00000
    465       8.9869      0.00000
    466       8.9984      0.00000
    467       9.0429      0.00000
    468       9.0751      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1408      0.00000
    472       9.1697      0.00000
    473       9.1809      0.00000
    474       9.2047      0.00000
    475       9.2204      0.00000
    476       9.2369      0.00000
    477       9.2673      0.00000
    478       9.2740      0.00000
    479       9.2894      0.00000
    480       9.3095      0.00000
    481       9.3141      0.00000
    482       9.3216      0.00000
    483       9.3312      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3885      0.00000
    487       9.4008      0.00000
    488       9.4236      0.00000
    489       9.4454      0.00000
    490       9.4543      0.00000
    491       9.4630      0.00000
    492       9.4788      0.00000
    493       9.4897      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5818      0.00000
    500       9.5901      0.00000
    501       9.6008      0.00000
    502       9.6264      0.00000
    503       9.6289      0.00000
    504       9.6531      0.00000
    505       9.6656      0.00000
    506       9.6782      0.00000
    507       9.6838      0.00000
    508       9.6967      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7375      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8017      0.00000
    516       9.8067      0.00000
    517       9.8164      0.00000
    518       9.8374      0.00000
    519       9.8563      0.00000
    520       9.8615      0.00000
    521       9.8790      0.00000
    522       9.8878      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2912      2.00000
      3     -36.2125      2.00000
      4     -36.1537      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0956      2.00000
      8     -35.9531      2.00000
      9     -35.8946      2.00000
     10     -35.8877      2.00000
     11     -35.8590      2.00000
     12     -35.8259      2.00000
     13     -35.7710      2.00000
     14     -35.7587      2.00000
     15     -35.7469      2.00000
     16     -35.7367      2.00000
     17     -35.7242      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6843      2.00000
     21     -35.6520      2.00000
     22     -35.5389      2.00000
     23     -35.5376      2.00000
     24     -35.5278      2.00000
     25     -35.5147      2.00000
     26     -35.5019      2.00000
     27     -35.4960      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.8100      2.00000
     32     -18.6934      2.00000
     33     -18.5602      2.00000
     34     -18.3712      2.00000
     35     -18.3561      2.00000
     36     -18.3225      2.00000
     37     -18.3152      2.00000
     38     -18.2530      2.00000
     39     -18.2380      2.00000
     40     -18.1953      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0447      2.00000
     44     -18.0317      2.00000
     45     -18.0091      2.00000
     46     -17.9923      2.00000
     47     -17.9814      2.00000
     48     -17.9124      2.00000
     49     -17.8507      2.00000
     50     -17.6753      2.00000
     51     -17.6429      2.00000
     52     -17.5392      2.00000
     53     -17.5255      2.00000
     54     -17.5058      2.00000
     55     -17.4781      2.00000
     56     -17.4519      2.00000
     57     -17.3907      2.00000
     58     -17.3703      2.00000
     59     -17.3358      2.00000
     60     -17.3266      2.00000
     61     -17.3148      2.00000
     62     -17.3039      2.00000
     63     -17.2873      2.00000
     64     -17.2303      2.00000
     65     -17.2142      2.00000
     66     -17.2058      2.00000
     67     -17.2006      2.00000
     68     -17.1841      2.00000
     69     -17.1780      2.00000
     70     -17.1664      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1102      2.00000
     75     -17.0816      2.00000
     76     -17.0697      2.00000
     77     -17.0645      2.00000
     78     -17.0409      2.00000
     79     -17.0393      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0101      2.00000
     83     -16.9964      2.00000
     84     -16.9904      2.00000
     85     -16.9808      2.00000
     86     -16.9667      2.00000
     87     -16.9626      2.00000
     88     -16.9569      2.00000
     89     -16.9452      2.00000
     90     -16.9288      2.00000
     91     -16.9203      2.00000
     92     -16.9149      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8824      2.00000
     96     -16.8609      2.00000
     97     -16.8560      2.00000
     98     -16.8485      2.00000
     99     -16.8411      2.00000
    100     -16.8232      2.00000
    101     -16.8181      2.00000
    102     -16.8081      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7834      2.00000
    106     -16.7741      2.00000
    107     -16.7595      2.00000
    108     -16.7550      2.00000
    109     -16.7453      2.00000
    110     -16.7414      2.00000
    111     -16.7295      2.00000
    112     -16.7128      2.00000
    113     -16.7062      2.00000
    114     -16.7035      2.00000
    115     -16.6906      2.00000
    116     -16.6883      2.00000
    117     -16.6732      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6325      2.00000
    121     -16.6244      2.00000
    122     -16.6204      2.00000
    123     -16.5984      2.00000
    124     -16.5882      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5476      2.00000
    130     -16.5367      2.00000
    131     -16.5284      2.00000
    132     -16.4807      2.00000
    133     -16.4662      2.00000
    134     -16.4352      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3943      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8707      2.00000
    141     -15.7648      2.00000
    142     -15.7480      2.00000
    143     -15.6718      2.00000
    144     -15.5799      2.00000
    145     -15.5491      2.00000
    146     -15.5262      2.00000
    147     -15.4937      2.00000
    148     -15.4581      2.00000
    149     -15.4055      2.00000
    150     -15.3900      2.00000
    151     -15.3763      2.00000
    152     -15.3681      2.00000
    153     -15.3585      2.00000
    154     -15.3415      2.00000
    155     -15.3019      2.00000
    156     -15.2892      2.00000
    157     -15.2785      2.00000
    158     -15.2456      2.00000
    159     -15.2137      2.00000
    160     -15.2062      2.00000
    161     -15.2003      2.00000
    162     -15.1962      2.00000
    163     -15.1898      2.00000
    164     -15.1795      2.00000
    165     -15.1731      2.00000
    166     -15.1673      2.00000
    167     -15.1496      2.00000
    168     -15.1394      2.00000
    169     -15.1075      2.00000
    170     -15.0947      2.00000
    171     -15.0774      2.00000
    172     -15.0690      2.00000
    173     -15.0493      2.00000
    174     -15.0403      2.00000
    175     -15.0304      2.00000
    176     -15.0075      2.00000
    177     -14.9940      2.00000
    178     -14.9852      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9363      2.00000
    182     -14.9213      2.00000
    183     -14.9097      2.00000
    184     -14.8947      2.00000
    185     -14.8817      2.00000
    186     -14.8674      2.00000
    187     -14.8558      2.00000
    188     -14.8450      2.00000
    189     -14.8278      2.00000
    190     -14.8216      2.00000
    191     -14.7903      2.00000
    192     -14.7656      2.00000
    193     -14.7548      2.00000
    194     -14.7393      2.00000
    195     -14.7229      2.00000
    196     -14.5569      2.00000
    197     -14.5287      2.00000
    198     -14.4514      2.00000
    199      -6.5228      2.00000
    200      -5.4194      2.00000
    201      -5.3323      2.00000
    202      -5.2454      2.00000
    203      -5.0849      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9765      2.00000
    207      -4.9539      2.00000
    208      -4.9329      2.00000
    209      -4.8820      2.00000
    210      -4.8024      2.00000
    211      -4.7879      2.00000
    212      -4.7451      2.00000
    213      -4.6976      2.00000
    214      -4.6775      2.00000
    215      -4.6643      2.00000
    216      -4.6009      2.00000
    217      -4.5333      2.00000
    218      -3.7064      2.00000
    219      -3.4736      2.00000
    220      -3.3765      2.00000
    221      -3.2546      2.00000
    222      -3.2056      2.00000
    223      -3.1528      2.00000
    224      -3.1335      2.00000
    225      -3.1096      2.00000
    226      -3.0919      2.00000
    227      -3.0590      2.00000
    228      -3.0140      2.00000
    229      -3.0025      2.00000
    230      -2.9601      2.00000
    231      -2.9575      2.00000
    232      -2.9498      2.00000
    233      -2.9351      2.00000
    234      -2.8989      2.00000
    235      -2.8555      2.00000
    236      -2.8325      2.00000
    237      -2.7914      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7363      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7016      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6680      2.00000
    247      -2.6423      2.00000
    248      -2.6311      2.00000
    249      -2.6225      2.00000
    250      -2.5889      2.00000
    251      -2.5814      2.00000
    252      -2.5781      2.00000
    253      -2.5648      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4894      2.00000
    257      -2.4794      2.00000
    258      -2.4433      2.00000
    259      -2.4172      2.00000
    260      -2.3917      2.00000
    261      -2.3880      2.00000
    262      -2.3738      2.00000
    263      -2.3418      2.00000
    264      -2.3326      2.00000
    265      -2.2934      2.00000
    266      -2.2852      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1998      2.00000
    270      -2.1862      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1208      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9440      2.00000
    277      -1.6217      2.00000
    278      -1.4829      2.00000
    279      -1.2252      2.00000
    280      -1.1514      2.00000
    281      -1.0901      2.00000
    282      -1.0348      2.00000
    283      -1.0035      2.00000
    284      -0.9888      2.00000
    285      -0.9587      2.00000
    286      -0.8693      2.00000
    287      -0.8509      2.00000
    288      -0.8377      2.00000
    289      -0.8091      2.00000
    290      -0.7844      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7336      2.00000
    294      -0.7209      2.00000
    295      -0.6908      2.00000
    296      -0.6823      2.00000
    297      -0.6762      2.00000
    298      -0.6367      2.00000
    299      -0.6215      2.00000
    300      -0.6074      2.00000
    301      -0.5843      2.00000
    302      -0.5588      2.00000
    303      -0.5509      2.00000
    304      -0.5441      2.00000
    305      -0.5322      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4574      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4070      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3447      2.00000
    316      -0.3343      2.00000
    317      -0.3074      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2828      2.00000
    321      -0.2618      2.00000
    322      -0.2346      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2172      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1586      2.00000
    330      -0.1325      2.00000
    331      -0.1190      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0754      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0088      2.00000
    339       0.0307      2.00000
    340       0.0419      2.00000
    341       0.0599      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1236      2.00000
    345       0.1519      2.00000
    346       0.1757      2.00000
    347       0.2032      2.00000
    348       0.2123      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2571      2.00000
    352       0.2787      2.00000
    353       0.3021      2.00000
    354       0.3299      2.00000
    355       0.3451      2.00000
    356       0.3778      2.00000
    357       0.4103      2.00000
    358       0.4232      2.00000
    359       0.4602      2.00000
    360       0.4748      2.00000
    361       0.4907      2.00000
    362       0.5311      2.00000
    363       0.5474      2.00000
    364       0.5577      2.00000
    365       0.6514      2.00000
    366       0.6706      2.00000
    367       0.6814      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7556      2.00000
    371       0.8341      2.00000
    372       0.8584      2.00000
    373       0.9066      2.00000
    374       0.9220      2.00000
    375       0.9747      2.00000
    376       1.0075      2.00000
    377       1.0121      2.00000
    378       1.0480      2.00000
    379       1.0538      2.00000
    380       1.0916      2.00000
    381       1.1064      2.00000
    382       1.1146      2.00000
    383       1.1567      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2199      2.00000
    388       1.2349      2.00000
    389       1.2520      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2915      2.00000
    394       1.3187      2.00000
    395       1.3376      2.00000
    396       1.3465      2.00000
    397       1.3682      2.00000
    398       1.3735      2.00000
    399       1.3978      2.00000
    400       1.4023      2.00000
    401       1.4138      2.00000
    402       1.4319      2.00000
    403       1.4421      2.00000
    404       1.4700      2.00000
    405       1.4741      2.00000
    406       1.4830      2.00000
    407       1.4982      2.00000
    408       1.5095      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6004      2.00000
    414       1.6138      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6526      2.00000
    419       1.6933      2.00000
    420       1.6992      2.00000
    421       1.7151      2.00000
    422       1.7466      2.00000
    423       1.7660      2.00000
    424       1.7874      2.00000
    425       1.8020      2.00000
    426       1.8237      2.00000
    427       1.8298      2.00000
    428       1.8783      2.00000
    429       1.9335      2.00000
    430       1.9693      2.00000
    431       1.9914      2.00000
    432       2.0458      2.00000
    433       7.2546      0.00000
    434       7.9471      0.00000
    435       8.0122      0.00000
    436       8.0716      0.00000
    437       8.0806      0.00000
    438       8.1603      0.00000
    439       8.2374      0.00000
    440       8.3496      0.00000
    441       8.4075      0.00000
    442       8.4382      0.00000
    443       8.4768      0.00000
    444       8.5107      0.00000
    445       8.5729      0.00000
    446       8.5943      0.00000
    447       8.6104      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6694      0.00000
    451       8.7162      0.00000
    452       8.7429      0.00000
    453       8.7669      0.00000
    454       8.8014      0.00000
    455       8.8152      0.00000
    456       8.8286      0.00000
    457       8.8630      0.00000
    458       8.8849      0.00000
    459       8.9060      0.00000
    460       8.9144      0.00000
    461       8.9507      0.00000
    462       8.9798      0.00000
    463       8.9970      0.00000
    464       9.0053      0.00000
    465       9.0330      0.00000
    466       9.0438      0.00000
    467       9.0721      0.00000
    468       9.0897      0.00000
    469       9.1109      0.00000
    470       9.1258      0.00000
    471       9.1478      0.00000
    472       9.1654      0.00000
    473       9.1769      0.00000
    474       9.2035      0.00000
    475       9.2198      0.00000
    476       9.2298      0.00000
    477       9.2381      0.00000
    478       9.2563      0.00000
    479       9.2610      0.00000
    480       9.2713      0.00000
    481       9.3008      0.00000
    482       9.3142      0.00000
    483       9.3322      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3711      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4150      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4415      0.00000
    493       9.4638      0.00000
    494       9.4804      0.00000
    495       9.4953      0.00000
    496       9.5103      0.00000
    497       9.5285      0.00000
    498       9.5348      0.00000
    499       9.5523      0.00000
    500       9.5655      0.00000
    501       9.5738      0.00000
    502       9.6018      0.00000
    503       9.6090      0.00000
    504       9.6143      0.00000
    505       9.6245      0.00000
    506       9.6382      0.00000
    507       9.6435      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6859      0.00000
    511       9.7070      0.00000
    512       9.7119      0.00000
    513       9.7129      0.00000
    514       9.7325      0.00000
    515       9.7665      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8214      0.00000
    519       9.8423      0.00000
    520       9.8507      0.00000
    521       9.8566      0.00000
    522       9.8815      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2912      2.00000
      3     -36.2125      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0956      2.00000
      8     -35.9531      2.00000
      9     -35.8946      2.00000
     10     -35.8878      2.00000
     11     -35.8590      2.00000
     12     -35.8259      2.00000
     13     -35.7710      2.00000
     14     -35.7587      2.00000
     15     -35.7469      2.00000
     16     -35.7367      2.00000
     17     -35.7242      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6843      2.00000
     21     -35.6520      2.00000
     22     -35.5389      2.00000
     23     -35.5376      2.00000
     24     -35.5279      2.00000
     25     -35.5147      2.00000
     26     -35.5019      2.00000
     27     -35.4960      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.8180      2.00000
     32     -18.6499      2.00000
     33     -18.6005      2.00000
     34     -18.3732      2.00000
     35     -18.3534      2.00000
     36     -18.3231      2.00000
     37     -18.3076      2.00000
     38     -18.2611      2.00000
     39     -18.2266      2.00000
     40     -18.2068      2.00000
     41     -18.1147      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0297      2.00000
     45     -18.0166      2.00000
     46     -17.9938      2.00000
     47     -17.9832      2.00000
     48     -17.9132      2.00000
     49     -17.8497      2.00000
     50     -17.6537      2.00000
     51     -17.6286      2.00000
     52     -17.5712      2.00000
     53     -17.5241      2.00000
     54     -17.4877      2.00000
     55     -17.4689      2.00000
     56     -17.4312      2.00000
     57     -17.4188      2.00000
     58     -17.3932      2.00000
     59     -17.3543      2.00000
     60     -17.3290      2.00000
     61     -17.3109      2.00000
     62     -17.2994      2.00000
     63     -17.2670      2.00000
     64     -17.2212      2.00000
     65     -17.2172      2.00000
     66     -17.2111      2.00000
     67     -17.2051      2.00000
     68     -17.1921      2.00000
     69     -17.1823      2.00000
     70     -17.1688      2.00000
     71     -17.1625      2.00000
     72     -17.1318      2.00000
     73     -17.1209      2.00000
     74     -17.1006      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0565      2.00000
     78     -17.0456      2.00000
     79     -17.0384      2.00000
     80     -17.0266      2.00000
     81     -17.0144      2.00000
     82     -17.0082      2.00000
     83     -17.0004      2.00000
     84     -16.9856      2.00000
     85     -16.9748      2.00000
     86     -16.9697      2.00000
     87     -16.9656      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8782      2.00000
     96     -16.8654      2.00000
     97     -16.8554      2.00000
     98     -16.8446      2.00000
     99     -16.8430      2.00000
    100     -16.8257      2.00000
    101     -16.8215      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7898      2.00000
    105     -16.7839      2.00000
    106     -16.7758      2.00000
    107     -16.7670      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7217      2.00000
    113     -16.7086      2.00000
    114     -16.6962      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6797      2.00000
    118     -16.6590      2.00000
    119     -16.6447      2.00000
    120     -16.6347      2.00000
    121     -16.6267      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5688      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4645      2.00000
    134     -16.4342      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3610      2.00000
    139     -16.3350      2.00000
    140     -15.8662      2.00000
    141     -15.7590      2.00000
    142     -15.7272      2.00000
    143     -15.6888      2.00000
    144     -15.5984      2.00000
    145     -15.5607      2.00000
    146     -15.5353      2.00000
    147     -15.4946      2.00000
    148     -15.4411      2.00000
    149     -15.4070      2.00000
    150     -15.3926      2.00000
    151     -15.3826      2.00000
    152     -15.3743      2.00000
    153     -15.3489      2.00000
    154     -15.3293      2.00000
    155     -15.3162      2.00000
    156     -15.2856      2.00000
    157     -15.2682      2.00000
    158     -15.2386      2.00000
    159     -15.2211      2.00000
    160     -15.2141      2.00000
    161     -15.1990      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1785      2.00000
    165     -15.1739      2.00000
    166     -15.1626      2.00000
    167     -15.1558      2.00000
    168     -15.1356      2.00000
    169     -15.1093      2.00000
    170     -15.0953      2.00000
    171     -15.0761      2.00000
    172     -15.0687      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0270      2.00000
    176     -15.0040      2.00000
    177     -14.9981      2.00000
    178     -14.9893      2.00000
    179     -14.9754      2.00000
    180     -14.9592      2.00000
    181     -14.9334      2.00000
    182     -14.9226      2.00000
    183     -14.9116      2.00000
    184     -14.8916      2.00000
    185     -14.8875      2.00000
    186     -14.8655      2.00000
    187     -14.8549      2.00000
    188     -14.8401      2.00000
    189     -14.8303      2.00000
    190     -14.8205      2.00000
    191     -14.7898      2.00000
    192     -14.7644      2.00000
    193     -14.7568      2.00000
    194     -14.7383      2.00000
    195     -14.7242      2.00000
    196     -14.5572      2.00000
    197     -14.5283      2.00000
    198     -14.4514      2.00000
    199      -6.5205      2.00000
    200      -5.4206      2.00000
    201      -5.3066      2.00000
    202      -5.2848      2.00000
    203      -5.0864      2.00000
    204      -5.0722      2.00000
    205      -4.9875      2.00000
    206      -4.9635      2.00000
    207      -4.9582      2.00000
    208      -4.9374      2.00000
    209      -4.8808      2.00000
    210      -4.7985      2.00000
    211      -4.7889      2.00000
    212      -4.7486      2.00000
    213      -4.7039      2.00000
    214      -4.6743      2.00000
    215      -4.6630      2.00000
    216      -4.6011      2.00000
    217      -4.5341      2.00000
    218      -3.6556      2.00000
    219      -3.4765      2.00000
    220      -3.3995      2.00000
    221      -3.2730      2.00000
    222      -3.2474      2.00000
    223      -3.1933      2.00000
    224      -3.1381      2.00000
    225      -3.0886      2.00000
    226      -3.0641      2.00000
    227      -3.0478      2.00000
    228      -3.0059      2.00000
    229      -2.9840      2.00000
    230      -2.9716      2.00000
    231      -2.9649      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9096      2.00000
    235      -2.8598      2.00000
    236      -2.8246      2.00000
    237      -2.7976      2.00000
    238      -2.7893      2.00000
    239      -2.7646      2.00000
    240      -2.7353      2.00000
    241      -2.7271      2.00000
    242      -2.7199      2.00000
    243      -2.7094      2.00000
    244      -2.6978      2.00000
    245      -2.6896      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5869      2.00000
    251      -2.5709      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4914      2.00000
    257      -2.4754      2.00000
    258      -2.4443      2.00000
    259      -2.4185      2.00000
    260      -2.3900      2.00000
    261      -2.3836      2.00000
    262      -2.3715      2.00000
    263      -2.3431      2.00000
    264      -2.3274      2.00000
    265      -2.3066      2.00000
    266      -2.2795      2.00000
    267      -2.2511      2.00000
    268      -2.2172      2.00000
    269      -2.1959      2.00000
    270      -2.1853      2.00000
    271      -2.1753      2.00000
    272      -2.1433      2.00000
    273      -2.1219      2.00000
    274      -2.0825      2.00000
    275      -2.0192      2.00000
    276      -1.9457      2.00000
    277      -1.6216      2.00000
    278      -1.4422      2.00000
    279      -1.2249      2.00000
    280      -1.1639      2.00000
    281      -1.0980      2.00000
    282      -1.0650      2.00000
    283      -0.9995      2.00000
    284      -0.9868      2.00000
    285      -0.9601      2.00000
    286      -0.8734      2.00000
    287      -0.8527      2.00000
    288      -0.8429      2.00000
    289      -0.8027      2.00000
    290      -0.7892      2.00000
    291      -0.7683      2.00000
    292      -0.7452      2.00000
    293      -0.7395      2.00000
    294      -0.7244      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6411      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6001      2.00000
    302      -0.5603      2.00000
    303      -0.5479      2.00000
    304      -0.5440      2.00000
    305      -0.5389      2.00000
    306      -0.4923      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4481      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3839      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3403      2.00000
    316      -0.3232      2.00000
    317      -0.3073      2.00000
    318      -0.3014      2.00000
    319      -0.2849      2.00000
    320      -0.2795      2.00000
    321      -0.2690      2.00000
    322      -0.2409      2.00000
    323      -0.2366      2.00000
    324      -0.2261      2.00000
    325      -0.2147      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1404      2.00000
    331      -0.1199      2.00000
    332      -0.1143      2.00000
    333      -0.0833      2.00000
    334      -0.0681      2.00000
    335      -0.0428      2.00000
    336      -0.0159      2.00000
    337      -0.0072      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0785      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2437      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3032      2.00000
    354       0.3354      2.00000
    355       0.3421      2.00000
    356       0.3839      2.00000
    357       0.4036      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4795      2.00000
    361       0.4916      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5601      2.00000
    365       0.6537      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7103      2.00000
    369       0.7256      2.00000
    370       0.7506      2.00000
    371       0.8281      2.00000
    372       0.8635      2.00000
    373       0.9074      2.00000
    374       0.9526      2.00000
    375       0.9541      2.00000
    376       0.9981      2.00000
    377       1.0080      2.00000
    378       1.0421      2.00000
    379       1.0580      2.00000
    380       1.0888      2.00000
    381       1.1023      2.00000
    382       1.1300      2.00000
    383       1.1396      2.00000
    384       1.1502      2.00000
    385       1.1796      2.00000
    386       1.2163      2.00000
    387       1.2171      2.00000
    388       1.2434      2.00000
    389       1.2469      2.00000
    390       1.2605      2.00000
    391       1.2643      2.00000
    392       1.2886      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3726      2.00000
    398       1.3774      2.00000
    399       1.3857      2.00000
    400       1.4144      2.00000
    401       1.4179      2.00000
    402       1.4334      2.00000
    403       1.4451      2.00000
    404       1.4535      2.00000
    405       1.4695      2.00000
    406       1.4846      2.00000
    407       1.4962      2.00000
    408       1.5085      2.00000
    409       1.5203      2.00000
    410       1.5354      2.00000
    411       1.5553      2.00000
    412       1.5797      2.00000
    413       1.5923      2.00000
    414       1.6055      2.00000
    415       1.6221      2.00000
    416       1.6260      2.00000
    417       1.6479      2.00000
    418       1.6622      2.00000
    419       1.6869      2.00000
    420       1.7039      2.00000
    421       1.7205      2.00000
    422       1.7474      2.00000
    423       1.7632      2.00000
    424       1.7883      2.00000
    425       1.8038      2.00000
    426       1.8231      2.00000
    427       1.8324      2.00000
    428       1.8762      2.00000
    429       1.9339      2.00000
    430       1.9693      2.00000
    431       1.9890      2.00000
    432       2.0456      2.00000
    433       7.2619      0.00000
    434       7.8712      0.00000
    435       8.0172      0.00000
    436       8.0867      0.00000
    437       8.1094      0.00000
    438       8.1503      0.00000
    439       8.2934      0.00000
    440       8.3760      0.00000
    441       8.3903      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5070      0.00000
    445       8.5356      0.00000
    446       8.5780      0.00000
    447       8.6319      0.00000
    448       8.6439      0.00000
    449       8.6818      0.00000
    450       8.7107      0.00000
    451       8.7406      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7751      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8688      0.00000
    458       8.8871      0.00000
    459       8.9165      0.00000
    460       8.9193      0.00000
    461       8.9393      0.00000
    462       8.9493      0.00000
    463       8.9893      0.00000
    464       9.0105      0.00000
    465       9.0351      0.00000
    466       9.0368      0.00000
    467       9.0593      0.00000
    468       9.0848      0.00000
    469       9.1078      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1631      0.00000
    474       9.1860      0.00000
    475       9.1967      0.00000
    476       9.2172      0.00000
    477       9.2308      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2880      0.00000
    481       9.2983      0.00000
    482       9.3041      0.00000
    483       9.3261      0.00000
    484       9.3417      0.00000
    485       9.3561      0.00000
    486       9.3669      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4031      0.00000
    490       9.4210      0.00000
    491       9.4369      0.00000
    492       9.4444      0.00000
    493       9.4683      0.00000
    494       9.4969      0.00000
    495       9.5044      0.00000
    496       9.5223      0.00000
    497       9.5277      0.00000
    498       9.5533      0.00000
    499       9.5553      0.00000
    500       9.5618      0.00000
    501       9.5750      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6163      0.00000
    505       9.6254      0.00000
    506       9.6332      0.00000
    507       9.6386      0.00000
    508       9.6503      0.00000
    509       9.6698      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7247      0.00000
    514       9.7421      0.00000
    515       9.7584      0.00000
    516       9.7759      0.00000
    517       9.8153      0.00000
    518       9.8250      0.00000
    519       9.8429      0.00000
    520       9.8579      0.00000
    521       9.8625      0.00000
    522       9.8839      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2912      2.00000
      3     -36.2125      2.00000
      4     -36.1537      2.00000
      5     -36.1503      2.00000
      6     -36.1478      2.00000
      7     -36.0956      2.00000
      8     -35.9531      2.00000
      9     -35.8946      2.00000
     10     -35.8877      2.00000
     11     -35.8590      2.00000
     12     -35.8259      2.00000
     13     -35.7710      2.00000
     14     -35.7587      2.00000
     15     -35.7469      2.00000
     16     -35.7367      2.00000
     17     -35.7242      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6843      2.00000
     21     -35.6520      2.00000
     22     -35.5389      2.00000
     23     -35.5376      2.00000
     24     -35.5279      2.00000
     25     -35.5147      2.00000
     26     -35.5019      2.00000
     27     -35.4960      2.00000
     28     -35.4344      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.7937      2.00000
     32     -18.6550      2.00000
     33     -18.6153      2.00000
     34     -18.3780      2.00000
     35     -18.3616      2.00000
     36     -18.3316      2.00000
     37     -18.2946      2.00000
     38     -18.2686      2.00000
     39     -18.2386      2.00000
     40     -18.2051      2.00000
     41     -18.1117      2.00000
     42     -18.1013      2.00000
     43     -18.0417      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9948      2.00000
     47     -17.9771      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6689      2.00000
     51     -17.5790      2.00000
     52     -17.5508      2.00000
     53     -17.5285      2.00000
     54     -17.5220      2.00000
     55     -17.4824      2.00000
     56     -17.4115      2.00000
     57     -17.3917      2.00000
     58     -17.3727      2.00000
     59     -17.3480      2.00000
     60     -17.3302      2.00000
     61     -17.3141      2.00000
     62     -17.3125      2.00000
     63     -17.2865      2.00000
     64     -17.2383      2.00000
     65     -17.2137      2.00000
     66     -17.2118      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1738      2.00000
     70     -17.1732      2.00000
     71     -17.1599      2.00000
     72     -17.1371      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0860      2.00000
     76     -17.0725      2.00000
     77     -17.0648      2.00000
     78     -17.0419      2.00000
     79     -17.0368      2.00000
     80     -17.0221      2.00000
     81     -17.0149      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9828      2.00000
     85     -16.9714      2.00000
     86     -16.9654      2.00000
     87     -16.9546      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8944      2.00000
     95     -16.8848      2.00000
     96     -16.8654      2.00000
     97     -16.8608      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8293      2.00000
    101     -16.8221      2.00000
    102     -16.8041      2.00000
    103     -16.7934      2.00000
    104     -16.7869      2.00000
    105     -16.7803      2.00000
    106     -16.7747      2.00000
    107     -16.7692      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6975      2.00000
    116     -16.6780      2.00000
    117     -16.6756      2.00000
    118     -16.6690      2.00000
    119     -16.6495      2.00000
    120     -16.6395      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5835      2.00000
    126     -16.5698      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4308      2.00000
    135     -16.4280      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3629      2.00000
    139     -16.3340      2.00000
    140     -15.8883      2.00000
    141     -15.7431      2.00000
    142     -15.7227      2.00000
    143     -15.6805      2.00000
    144     -15.5907      2.00000
    145     -15.5607      2.00000
    146     -15.5508      2.00000
    147     -15.4737      2.00000
    148     -15.4574      2.00000
    149     -15.4112      2.00000
    150     -15.4091      2.00000
    151     -15.3675      2.00000
    152     -15.3616      2.00000
    153     -15.3436      2.00000
    154     -15.3339      2.00000
    155     -15.3209      2.00000
    156     -15.2910      2.00000
    157     -15.2732      2.00000
    158     -15.2409      2.00000
    159     -15.2180      2.00000
    160     -15.2069      2.00000
    161     -15.2009      2.00000
    162     -15.1952      2.00000
    163     -15.1886      2.00000
    164     -15.1752      2.00000
    165     -15.1715      2.00000
    166     -15.1646      2.00000
    167     -15.1617      2.00000
    168     -15.1324      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0686      2.00000
    173     -15.0475      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0072      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9769      2.00000
    180     -14.9576      2.00000
    181     -14.9343      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8896      2.00000
    185     -14.8862      2.00000
    186     -14.8643      2.00000
    187     -14.8565      2.00000
    188     -14.8463      2.00000
    189     -14.8265      2.00000
    190     -14.8204      2.00000
    191     -14.7900      2.00000
    192     -14.7665      2.00000
    193     -14.7554      2.00000
    194     -14.7397      2.00000
    195     -14.7244      2.00000
    196     -14.5566      2.00000
    197     -14.5277      2.00000
    198     -14.4519      2.00000
    199      -6.5153      2.00000
    200      -5.4323      2.00000
    201      -5.3318      2.00000
    202      -5.2417      2.00000
    203      -5.0824      2.00000
    204      -5.0783      2.00000
    205      -4.9862      2.00000
    206      -4.9731      2.00000
    207      -4.9656      2.00000
    208      -4.9330      2.00000
    209      -4.8780      2.00000
    210      -4.7987      2.00000
    211      -4.7919      2.00000
    212      -4.7473      2.00000
    213      -4.7063      2.00000
    214      -4.6736      2.00000
    215      -4.6602      2.00000
    216      -4.5999      2.00000
    217      -4.5348      2.00000
    218      -3.6533      2.00000
    219      -3.4361      2.00000
    220      -3.3949      2.00000
    221      -3.2736      2.00000
    222      -3.2391      2.00000
    223      -3.1618      2.00000
    224      -3.1057      2.00000
    225      -3.1017      2.00000
    226      -3.0810      2.00000
    227      -3.0782      2.00000
    228      -3.0125      2.00000
    229      -2.9952      2.00000
    230      -2.9776      2.00000
    231      -2.9569      2.00000
    232      -2.9240      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8276      2.00000
    237      -2.8137      2.00000
    238      -2.7809      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7448      2.00000
    242      -2.7225      2.00000
    243      -2.7135      2.00000
    244      -2.7050      2.00000
    245      -2.6946      2.00000
    246      -2.6685      2.00000
    247      -2.6600      2.00000
    248      -2.6302      2.00000
    249      -2.6140      2.00000
    250      -2.5919      2.00000
    251      -2.5805      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4161      2.00000
    260      -2.3985      2.00000
    261      -2.3847      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3360      2.00000
    265      -2.2970      2.00000
    266      -2.2824      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2018      2.00000
    270      -2.1834      2.00000
    271      -2.1810      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0788      2.00000
    275      -2.0170      2.00000
    276      -1.9447      2.00000
    277      -1.6225      2.00000
    278      -1.5122      2.00000
    279      -1.2282      2.00000
    280      -1.1330      2.00000
    281      -1.0918      2.00000
    282      -1.0390      2.00000
    283      -0.9776      2.00000
    284      -0.9655      2.00000
    285      -0.9539      2.00000
    286      -0.9097      2.00000
    287      -0.8697      2.00000
    288      -0.8233      2.00000
    289      -0.8030      2.00000
    290      -0.7882      2.00000
    291      -0.7665      2.00000
    292      -0.7608      2.00000
    293      -0.7223      2.00000
    294      -0.7137      2.00000
    295      -0.6935      2.00000
    296      -0.6818      2.00000
    297      -0.6749      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6239      2.00000
    301      -0.6095      2.00000
    302      -0.5566      2.00000
    303      -0.5503      2.00000
    304      -0.5348      2.00000
    305      -0.5196      2.00000
    306      -0.4910      2.00000
    307      -0.4697      2.00000
    308      -0.4588      2.00000
    309      -0.4477      2.00000
    310      -0.4242      2.00000
    311      -0.3818      2.00000
    312      -0.3804      2.00000
    313      -0.3763      2.00000
    314      -0.3593      2.00000
    315      -0.3486      2.00000
    316      -0.3217      2.00000
    317      -0.3107      2.00000
    318      -0.2966      2.00000
    319      -0.2880      2.00000
    320      -0.2764      2.00000
    321      -0.2651      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1653      2.00000
    329      -0.1398      2.00000
    330      -0.1300      2.00000
    331      -0.1232      2.00000
    332      -0.1114      2.00000
    333      -0.0869      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0051      2.00000
    338       0.0102      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0747      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1185      2.00000
    345       0.1587      2.00000
    346       0.1676      2.00000
    347       0.1997      2.00000
    348       0.2129      2.00000
    349       0.2205      2.00000
    350       0.2405      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3006      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3846      2.00000
    357       0.4056      2.00000
    358       0.4231      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4921      2.00000
    362       0.5274      2.00000
    363       0.5511      2.00000
    364       0.5570      2.00000
    365       0.6497      2.00000
    366       0.6531      2.00000
    367       0.6805      2.00000
    368       0.7061      2.00000
    369       0.7231      2.00000
    370       0.8079      2.00000
    371       0.8221      2.00000
    372       0.8698      2.00000
    373       0.9098      2.00000
    374       0.9194      2.00000
    375       0.9544      2.00000
    376       0.9966      2.00000
    377       1.0243      2.00000
    378       1.0465      2.00000
    379       1.0549      2.00000
    380       1.0756      2.00000
    381       1.0880      2.00000
    382       1.1057      2.00000
    383       1.1460      2.00000
    384       1.1714      2.00000
    385       1.1953      2.00000
    386       1.2074      2.00000
    387       1.2232      2.00000
    388       1.2404      2.00000
    389       1.2479      2.00000
    390       1.2561      2.00000
    391       1.2725      2.00000
    392       1.2815      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3390      2.00000
    396       1.3488      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3960      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4296      2.00000
    403       1.4334      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5091      2.00000
    408       1.5138      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5564      2.00000
    412       1.5758      2.00000
    413       1.5988      2.00000
    414       1.6091      2.00000
    415       1.6168      2.00000
    416       1.6247      2.00000
    417       1.6460      2.00000
    418       1.6669      2.00000
    419       1.6919      2.00000
    420       1.6992      2.00000
    421       1.7152      2.00000
    422       1.7387      2.00000
    423       1.7668      2.00000
    424       1.7810      2.00000
    425       1.8052      2.00000
    426       1.8227      2.00000
    427       1.8395      2.00000
    428       1.8709      2.00000
    429       1.9338      2.00000
    430       1.9687      2.00000
    431       1.9916      2.00000
    432       2.0461      2.00000
    433       7.2182      0.00000
    434       7.9373      0.00000
    435       7.9934      0.00000
    436       8.0548      0.00000
    437       8.1252      0.00000
    438       8.1390      0.00000
    439       8.2761      0.00000
    440       8.3356      0.00000
    441       8.4066      0.00000
    442       8.4696      0.00000
    443       8.4838      0.00000
    444       8.5117      0.00000
    445       8.5630      0.00000
    446       8.5978      0.00000
    447       8.6107      0.00000
    448       8.6379      0.00000
    449       8.6654      0.00000
    450       8.6967      0.00000
    451       8.7159      0.00000
    452       8.7379      0.00000
    453       8.7715      0.00000
    454       8.7955      0.00000
    455       8.8253      0.00000
    456       8.8435      0.00000
    457       8.8531      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9410      0.00000
    461       8.9583      0.00000
    462       8.9718      0.00000
    463       8.9957      0.00000
    464       9.0158      0.00000
    465       9.0298      0.00000
    466       9.0454      0.00000
    467       9.0545      0.00000
    468       9.0992      0.00000
    469       9.1156      0.00000
    470       9.1411      0.00000
    471       9.1540      0.00000
    472       9.1647      0.00000
    473       9.1858      0.00000
    474       9.2001      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2374      0.00000
    478       9.2420      0.00000
    479       9.2574      0.00000
    480       9.2650      0.00000
    481       9.2943      0.00000
    482       9.3126      0.00000
    483       9.3361      0.00000
    484       9.3443      0.00000
    485       9.3568      0.00000
    486       9.3674      0.00000
    487       9.3760      0.00000
    488       9.3860      0.00000
    489       9.4034      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4379      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4899      0.00000
    496       9.5214      0.00000
    497       9.5377      0.00000
    498       9.5518      0.00000
    499       9.5669      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5978      0.00000
    503       9.6036      0.00000
    504       9.6142      0.00000
    505       9.6257      0.00000
    506       9.6487      0.00000
    507       9.6593      0.00000
    508       9.6622      0.00000
    509       9.6848      0.00000
    510       9.7001      0.00000
    511       9.7072      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7645      0.00000
    516       9.7802      0.00000
    517       9.7949      0.00000
    518       9.8073      0.00000
    519       9.8255      0.00000
    520       9.8521      0.00000
    521       9.8628      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.073
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.073   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.57173-16752.79702-15824.11832     3.85776     2.67936   -51.25272
  Hartree  5565.83412  5665.79593  6098.36340     3.63031     3.32867   -26.20500
  E(xc)   -4054.10166 -4053.41244 -4049.04903     0.14133    -0.23893    -0.09856
  Local   -1894.19181 -2178.16885 -3464.50537    -4.01027   -10.86448    72.67831
  n-local -2183.79124 -2182.86822 -2200.12378     0.08582     1.10635    -0.90585
  augment  1164.28135  1163.48462  1164.38005    -0.25883     0.13211     0.46593
  Kinetic 15142.21023 15124.35825 15062.25357    -5.66867     2.46604     5.20399
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42725   -49.70425   -48.89600    -2.22255    -1.39088    -0.11391
  in kB     -47.35570   -48.60445   -47.81408    -2.17338    -1.36010    -0.11139
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.373E+01 0.100E+03   -.113E+03 0.588E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.171E-03 0.103E-04 0.870E-04
   0.977E+02 0.577E+01 0.984E+02   -.117E+03 0.269E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   0.114E-03 0.265E-03 -.731E-03
   0.107E+03 0.727E+01 0.916E+02   -.125E+03 0.304E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.317E-05 -.776E-04 0.709E-03
   -.890E+02 0.377E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.121E-03 0.375E-03 -.719E-03
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   -.259E-03 -.190E-03 0.804E-03
   -.905E+02 -.565E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.126E-03 -.223E-03 -.842E-05
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.966E+00 0.199E+02 0.265E+02   -.184E-04 -.205E-03 0.116E-03
   -.543E+02 0.757E+02 0.999E+02   0.573E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   -.288E-03 -.256E-03 -.926E-03
   -.656E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.827E+00 0.201E+02 0.250E+02   0.301E-03 0.180E-03 0.753E-03
   0.402E+02 -.743E+02 -.101E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.266E+02   -.355E-03 -.108E-03 -.833E-03
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.355E+01 -.207E+02 -.274E+02   0.112E-03 -.945E-04 0.826E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.293E+00 -.197E+02 -.275E+02   -.123E-04 0.418E-04 -.123E-03
   -.416E+02 -.821E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   0.135E-03 -.702E-05 0.159E-04
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   0.245E-03 -.939E-04 -.899E-03
   -.438E+02 -.917E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.782E+01 0.267E+02   -.270E-03 0.978E-04 0.780E-03
   0.417E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.759E+01 -.270E+02   0.238E-03 -.313E-03 -.647E-03
   0.561E+02 0.715E+02 -.968E+02   -.739E+02 -.775E+02 0.126E+03   0.178E+02 0.602E+01 -.292E+02   0.427E-03 0.297E-03 0.462E-03
   0.411E+02 0.754E+02 -.101E+03   -.583E+02 -.837E+02 0.129E+03   0.172E+02 0.826E+01 -.279E+02   -.977E-04 0.386E-04 -.165E-04
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.364E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   0.142E-03 0.290E-03 0.126E-03
   -.995E+02 -.155E+01 0.998E+02   0.115E+03 -.795E+01 -.129E+03   -.160E+02 0.951E+01 0.288E+02   -.443E-04 0.135E-03 0.697E-03
   -.908E+02 -.191E+01 0.104E+03   0.107E+03 -.770E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.101E-03 -.366E-03 -.840E-03
   0.854E+02 0.116E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   0.671E-04 0.273E-03 0.482E-03
   0.913E+02 0.204E+01 -.921E+02   -.106E+03 0.856E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.128E-03 0.826E-04 -.584E-04
   0.841E+02 0.702E+01 -.101E+03   -.100E+03 0.279E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.149E-03 -.286E-03 -.751E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.115E+00 -.199E+02 0.272E+02   -.367E-03 -.176E-03 0.177E-03
   0.577E+02 -.835E+02 0.997E+02   -.578E+02 0.103E+03 -.128E+03   0.342E-01 -.196E+02 0.283E+02   -.883E-04 -.440E-04 0.650E-03
   0.500E+02 -.792E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.282E+00 -.196E+02 0.265E+02   0.304E-03 0.151E-03 -.888E-03
   -.445E+02 0.754E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.262E-03 -.145E-03 0.599E-03
   -.530E+02 0.814E+02 -.838E+02   0.502E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   -.226E-03 -.503E-04 -.335E-04
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.846E+00 0.201E+02 -.280E+02   0.211E-03 0.176E-03 -.705E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   0.145E-03 -.228E-03 0.111E-03
   0.534E+02 0.645E+02 0.110E+03   -.687E+02 -.741E+02 -.136E+03   0.153E+02 0.961E+01 0.259E+02   0.104E-03 -.808E-04 0.116E-02
   0.476E+02 0.822E+02 0.979E+02   -.650E+02 -.929E+02 -.124E+03   0.174E+02 0.107E+02 0.256E+02   -.131E-03 -.897E-05 -.849E-03
   -.450E+02 -.767E+02 -.100E+03   0.627E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   0.169E-03 -.183E-03 0.502E-03
   -.500E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.209E-03 0.776E-04 0.105E-03
   -.426E+02 -.855E+02 -.981E+02   0.601E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   -.297E-03 0.246E-03 -.675E-03
   -.638E+02 -.239E+02 -.236E+01   0.896E+02 0.431E+02 0.283E+01   -.258E+02 -.192E+02 -.466E+00   -.632E-04 -.773E-04 0.311E-03
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.454E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   -.214E-04 -.110E-04 -.365E-03
   -.619E+02 -.251E+02 -.138E+01   0.879E+02 0.442E+02 0.210E+01   -.260E+02 -.192E+02 -.717E+00   -.763E-04 -.160E-04 0.789E-04
   0.620E+02 0.240E+02 0.238E+01   -.877E+02 -.430E+02 -.297E+01   0.258E+02 0.190E+02 0.587E+00   -.136E-03 -.159E-03 -.332E-03
   0.743E+02 0.183E+02 0.438E+00   -.977E+02 -.403E+02 -.895E+00   0.234E+02 0.220E+02 0.456E+00   0.239E-03 0.187E-03 0.736E-03
   0.657E+02 0.227E+02 0.454E+01   -.914E+02 -.417E+02 -.478E+01   0.257E+02 0.190E+02 0.236E+00   -.216E-03 -.637E-04 -.475E-03
   0.524E+02 -.420E+02 -.186E+01   -.819E+02 0.547E+02 0.204E+01   0.295E+02 -.127E+02 -.183E+00   -.723E-04 0.487E-04 0.258E-03
   0.537E+02 -.369E+02 -.501E+01   -.832E+02 0.504E+02 0.484E+01   0.295E+02 -.134E+02 0.170E+00   0.116E-03 0.236E-03 -.404E-03
   0.507E+02 -.523E+02 -.131E+00   -.800E+02 0.652E+02 0.796E+00   0.293E+02 -.128E+02 -.665E+00   0.225E-03 -.539E-04 0.916E-04
   -.525E+02 0.451E+02 0.111E+01   0.819E+02 -.578E+02 -.134E+01   -.294E+02 0.127E+02 0.231E+00   0.256E-03 -.446E-04 -.316E-03
   -.579E+02 0.250E+02 0.773E+01   0.885E+02 -.368E+02 -.845E+01   -.306E+02 0.118E+02 0.718E+00   -.364E-03 0.231E-03 0.887E-03
   -.526E+02 0.415E+02 0.357E+01   0.820E+02 -.544E+02 -.359E+01   -.294E+02 0.128E+02 0.157E-01   0.117E-03 -.495E-04 -.420E-03
   0.113E+02 0.667E+02 0.444E+01   -.762E+01 -.986E+02 -.485E+01   -.372E+01 0.319E+02 0.411E+00   0.112E-04 -.167E-03 0.220E-03
   0.126E+02 0.708E+02 0.464E+01   -.847E+01 -.103E+03 -.551E+01   -.417E+01 0.317E+02 0.872E+00   0.400E-05 0.231E-03 -.369E-03
   0.916E+01 0.709E+02 0.128E+02   -.554E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.777E+00   0.272E-04 0.189E-03 0.897E-04
   -.982E+01 -.688E+02 -.656E+01   0.632E+01 0.101E+03 0.719E+01   0.349E+01 -.320E+02 -.634E+00   -.832E-04 0.101E-03 -.347E-03
   0.158E+02 -.549E+02 -.570E+01   -.233E+02 0.861E+02 0.598E+01   0.758E+01 -.312E+02 -.275E+00   0.901E-04 0.761E-05 0.732E-03
   -.115E+02 -.657E+02 -.442E+01   0.781E+01 0.975E+02 0.529E+01   0.370E+01 -.318E+02 -.871E+00   -.682E-04 0.320E-04 -.413E-03
   -.860E+02 0.132E+02 0.662E+01   0.115E+03 0.155E+01 -.781E+01   -.285E+02 -.148E+02 0.119E+01   -.421E-04 0.148E-03 0.572E-03
   -.846E+02 0.911E+01 0.163E+02   0.113E+03 0.615E+01 -.192E+02   -.283E+02 -.153E+02 0.286E+01   0.620E-04 0.258E-03 -.692E-03
   -.878E+02 0.176E+02 0.751E+01   0.116E+03 -.276E+01 -.840E+01   -.285E+02 -.148E+02 0.897E+00   -.161E-03 -.357E-03 0.906E-04
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.128E+00   0.708E-06 0.376E-03 -.301E-03
   0.678E+02 0.102E+02 -.221E+02   -.941E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   0.263E-03 0.124E-03 0.887E-03
   0.854E+02 -.123E+02 0.192E+00   -.114E+03 -.252E+01 -.671E-03   0.285E+02 0.148E+02 -.188E+00   -.216E-03 -.304E-03 -.651E-03
   0.316E+02 -.811E+02 0.500E+01   -.586E+02 0.983E+02 -.604E+01   0.270E+02 -.172E+02 0.104E+01   -.313E-03 0.456E-05 0.579E-03
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.885E+01   0.272E+02 -.174E+02 0.225E+01   -.457E-03 -.371E-04 -.598E-03
   0.327E+02 -.867E+02 0.432E+01   -.600E+02 0.104E+03 -.495E+01   0.273E+02 -.174E+02 0.627E+00   0.510E-03 0.270E-04 -.313E-04
   -.330E+02 0.817E+02 -.261E+01   0.601E+02 -.991E+02 0.223E+01   -.271E+02 0.174E+02 0.378E+00   -.463E-03 -.189E-03 -.373E-03
   -.566E+02 0.515E+02 -.154E+01   0.849E+02 -.649E+02 0.252E+01   -.283E+02 0.134E+02 -.983E+00   0.787E-05 0.660E-04 0.101E-02
   -.324E+02 0.801E+02 0.984E+00   0.594E+02 -.974E+02 -.934E+00   -.271E+02 0.172E+02 -.501E-01   0.264E-03 0.747E-04 -.637E-03
   0.546E+02 0.675E+02 -.362E+01   -.560E+02 -.995E+02 0.385E+01   0.140E+01 0.320E+02 -.224E+00   0.200E-03 -.375E-03 0.623E-03
   0.630E+02 0.684E+02 -.811E+01   -.652E+02 -.100E+03 0.811E+01   0.214E+01 0.321E+02 -.163E-02   0.344E-03 -.349E-04 -.600E-03
   0.517E+02 0.639E+02 -.138E+02   -.529E+02 -.958E+02 0.162E+02   0.121E+01 0.319E+02 -.249E+01   -.254E-03 0.444E-03 0.689E-05
   -.522E+02 -.671E+02 0.880E+01   0.535E+02 0.992E+02 -.108E+02   -.133E+01 -.320E+02 0.203E+01   0.462E-03 -.996E-04 -.264E-03
   -.403E+02 -.662E+02 0.278E+02   0.406E+02 0.982E+02 -.339E+02   -.322E+00 -.320E+02 0.602E+01   -.189E-04 -.304E-03 0.112E-02
   -.547E+02 -.686E+02 0.119E+02   0.561E+02 0.101E+03 -.135E+02   -.143E+01 -.321E+02 0.155E+01   -.958E-04 0.172E-03 -.744E-03
   0.337E-03 0.101E+00 0.308E+02   0.165E+00 0.431E+00 -.637E+02   -.167E+00 -.534E+00 0.329E+02   -.923E-04 -.988E-04 0.295E-03
   -.204E+01 -.191E+00 0.197E+02   0.337E+01 0.350E+01 -.527E+02   -.134E+01 -.330E+01 0.330E+02   -.513E-04 0.179E-04 -.110E-02
   0.238E+01 0.248E+01 0.513E+02   -.214E+01 -.162E+01 -.842E+02   -.240E+00 -.862E+00 0.329E+02   0.535E-04 0.137E-04 -.126E-02
   -.396E+00 0.287E+00 0.276E+02   0.718E+00 0.370E+00 -.605E+02   -.322E+00 -.658E+00 0.329E+02   -.847E-04 0.997E-05 -.622E-03
   0.391E+02 0.892E+02 0.246E+01   -.494E+02 -.118E+03 -.249E+02   0.103E+02 0.283E+02 0.225E+02   -.408E-04 0.606E-04 0.118E-02
   0.482E+00 -.152E+00 0.354E+02   -.327E+00 0.874E+00 -.683E+02   -.156E+00 -.724E+00 0.329E+02   -.126E-04 -.143E-03 -.120E-03
   0.107E+03 0.471E+02 0.401E+01   -.105E+03 -.479E+02 -.390E+01   -.192E+01 0.805E+00 -.105E+00   0.864E-04 -.232E-03 0.679E-03
   0.101E+03 0.344E+02 -.284E+02   -.989E+02 -.354E+02 0.270E+02   -.185E+01 0.101E+01 0.142E+01   0.305E-03 -.386E-03 -.109E-02
   0.115E+03 0.553E+02 0.196E+02   -.113E+03 -.560E+02 -.187E+02   -.185E+01 0.698E+00 -.882E+00   -.198E-03 0.180E-03 -.100E-03
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.754E+00 0.436E+00   0.355E-03 -.262E-03 -.576E-03
   -.124E+03 -.808E+02 -.895E+01   0.120E+03 0.796E+02 0.883E+01   0.318E+01 0.121E+01 0.119E+00   -.489E-04 0.617E-04 0.150E-02
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.807E+00 -.554E+00   -.279E-03 -.126E-03 -.839E-03
   -.961E+02 0.689E+02 0.457E+01   0.957E+02 -.669E+02 -.454E+01   0.333E+00 -.207E+01 -.270E-01   0.818E-05 0.492E-04 0.636E-03
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.136E+02   0.282E+00 -.188E+01 0.865E+00   0.822E-05 0.367E-03 -.949E-03
   -.977E+02 0.770E+02 0.261E+02   0.975E+02 -.749E+02 -.254E+02   0.146E+00 -.204E+01 -.705E+00   0.129E-03 -.466E-03 -.356E-04
   0.922E+02 -.699E+02 -.266E+01   -.919E+02 0.678E+02 0.244E+01   -.302E+00 0.212E+01 0.216E+00   0.397E-04 0.534E-03 -.478E-03
   0.108E+03 -.376E+02 -.301E+01   -.106E+03 0.358E+02 0.326E+01   -.220E+01 0.182E+01 -.249E+00   -.268E-04 -.995E-04 0.153E-02
   0.956E+02 -.694E+02 0.139E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.212E+01 -.594E+00   0.431E-04 -.294E-03 -.787E-03
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.592E+01   0.162E+01 0.135E+01 -.142E+00   -.360E-03 -.215E-03 0.472E-03
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.572E+00   -.389E-03 0.519E-04 -.806E-03
   -.645E+01 -.118E+03 0.350E+02   0.486E+01 0.117E+03 -.339E+02   0.160E+01 0.121E+01 -.105E+01   0.256E-03 0.258E-03 -.108E-03
   0.128E+02 0.113E+03 -.475E+01   -.112E+02 -.112E+03 0.436E+01   -.164E+01 -.129E+01 0.385E+00   -.529E-03 -.295E-03 -.651E-03
   -.586E+02 0.105E+03 -.748E+01   0.573E+02 -.103E+03 0.729E+01   0.130E+01 -.252E+01 0.188E+00   -.149E-03 0.166E-03 0.150E-02
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.444E+00   0.180E-03 0.169E-04 -.687E-03
   0.682E+01 0.550E+01 -.713E+02   -.663E+01 -.539E+01 0.708E+02   -.197E+00 -.109E+00 0.549E+00   0.137E-03 0.585E-04 -.129E-02
   -.414E+01 -.188E+02 -.292E+02   0.389E+01 0.183E+02 0.302E+02   0.243E+00 0.531E+00 -.991E+00   0.248E-03 0.110E-03 0.146E-02
   0.278E+01 -.167E+01 -.448E+02   -.274E+01 0.161E+01 0.453E+02   -.429E-01 0.539E-01 -.446E+00   0.392E-05 -.813E-04 -.367E-03
   -.326E+00 0.705E+01 0.363E+02   0.437E+00 -.691E+01 -.371E+02   -.109E+00 -.141E+00 0.838E+00   -.353E-04 -.881E-04 -.164E-02
   0.323E+00 -.292E+01 0.635E+02   -.703E+00 0.313E+01 -.627E+02   0.379E+00 -.210E+00 -.828E+00   -.775E-04 0.149E-03 0.125E-02
   -.238E+01 -.373E+00 0.585E+02   0.233E+01 0.384E+00 -.584E+02   0.448E-01 -.114E-01 -.158E+00   -.101E-03 0.123E-03 0.246E-03
   0.337E+01 -.126E+01 -.599E+02   -.330E+01 0.122E+01 0.597E+02   -.769E-01 0.400E-01 0.161E+00   -.520E-04 -.690E-04 0.817E-03
   0.122E+02 -.146E+02 -.617E+02   -.124E+02 0.144E+02 0.610E+02   0.186E+00 0.168E+00 0.716E+00   0.149E-03 0.593E-04 0.199E-03
   0.433E+01 -.446E+01 -.382E+02   -.431E+01 0.442E+01 0.390E+02   -.255E-01 0.321E-01 -.823E+00   -.766E-05 -.120E-03 -.905E-03
   -.297E+01 0.356E+01 0.444E+02   0.295E+01 -.351E+01 -.448E+02   0.244E-01 -.483E-01 0.435E+00   0.729E-04 -.899E-04 0.238E-03
   -.885E+00 0.219E+02 0.327E+02   0.119E+01 -.218E+02 -.336E+02   -.304E+00 -.685E-01 0.891E+00   0.456E-04 0.291E-03 0.864E-03
   -.566E+01 -.203E+01 0.689E+02   0.550E+01 0.202E+01 -.683E+02   0.160E+00 0.172E-01 -.542E+00   -.310E-04 0.192E-03 -.114E-02
   0.998E+01 0.415E+02 0.220E+01   -.110E+02 -.408E+02 -.203E+01   0.101E+01 -.749E+00 -.181E+00   -.699E-04 0.201E-03 0.444E-03
   0.130E+02 0.397E+02 0.436E+01   -.140E+02 -.390E+02 -.451E+01   0.956E+00 -.680E+00 0.153E+00   -.386E-04 0.498E-03 -.575E-03
   0.839E+01 0.454E+02 0.366E+01   -.933E+01 -.447E+02 -.312E+01   0.941E+00 -.755E+00 -.540E+00   0.150E-03 -.353E-03 0.464E-04
   -.791E+01 -.424E+02 -.107E+01   0.889E+01 0.416E+02 0.892E+00   -.980E+00 0.803E+00 0.184E+00   0.165E-04 0.680E-03 -.330E-03
   -.170E+02 -.295E+02 -.695E+01   0.188E+02 0.285E+02 0.676E+01   -.182E+01 0.101E+01 0.185E+00   -.617E-04 -.218E-03 0.842E-03
   -.103E+02 -.405E+02 0.227E+01   0.114E+02 0.397E+02 -.188E+01   -.104E+01 0.797E+00 -.392E+00   -.510E-04 -.421E-03 -.504E-03
   -.409E+02 -.129E+02 0.165E+01   0.408E+02 0.116E+02 -.156E+01   0.151E+00 0.124E+01 -.102E+00   -.217E-03 -.212E-03 0.611E-03
   -.437E+02 -.176E+02 0.191E+01   0.434E+02 0.162E+02 -.242E+01   0.331E+00 0.135E+01 0.502E+00   -.261E-03 -.361E-03 -.431E-03
   -.439E+02 -.122E+02 0.719E+00   0.436E+02 0.112E+02 -.141E+00   0.260E+00 0.102E+01 -.576E+00   0.402E-03 0.345E-03 -.527E-04
   0.398E+02 0.132E+02 -.598E+00   -.396E+02 -.119E+02 0.623E+00   -.187E+00 -.128E+01 -.241E-01   -.537E-03 -.411E-03 -.324E-03
   0.452E+02 -.452E+01 -.159E+01   -.453E+02 0.659E+01 0.172E+01   0.103E+00 -.207E+01 -.137E+00   0.474E-05 0.199E-03 0.849E-03
   0.413E+02 0.130E+02 0.252E+01   -.411E+02 -.117E+02 -.211E+01   -.200E+00 -.135E+01 -.412E+00   0.185E-03 0.128E-03 -.566E-03
   0.312E+02 -.287E+02 0.744E-02   -.300E+02 0.293E+02 0.172E+00   -.114E+01 -.524E+00 -.185E+00   0.269E-03 -.150E-03 0.491E-03
   0.321E+02 -.293E+02 -.582E+01   -.312E+02 0.297E+02 0.549E+01   -.843E+00 -.405E+00 0.333E+00   0.495E-03 0.703E-04 -.509E-03
   0.286E+02 -.355E+02 0.208E+01   -.274E+02 0.361E+02 -.136E+01   -.114E+01 -.542E+00 -.719E+00   -.391E-03 0.323E-03 -.137E-05
   -.302E+02 0.280E+02 0.122E+01   0.290E+02 -.286E+02 -.140E+01   0.118E+01 0.538E+00 0.180E+00   0.648E-03 -.288E-03 -.278E-03
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.107E+02   0.972E-01 0.483E-01 -.224E+01   0.161E-03 0.350E-03 0.149E-02
   -.319E+02 0.277E+02 0.353E+01   0.307E+02 -.282E+02 -.315E+01   0.120E+01 0.444E+00 -.383E+00   -.181E-03 0.798E-04 -.527E-03
   0.571E+00 0.126E+01 -.748E+02   -.648E+00 -.139E+01 0.827E+02   0.777E-01 0.134E+00 -.786E+01   -.868E-05 0.117E-06 -.107E-03
   0.164E+01 -.734E+00 -.772E+02   -.139E+01 0.190E+01 0.853E+02   -.257E+00 -.117E+01 -.802E+01   0.637E-05 0.281E-04 0.192E-03
   0.211E+00 0.105E+01 -.749E+02   -.240E+00 -.121E+01 0.828E+02   0.276E-01 0.152E+00 -.785E+01   -.480E-06 -.152E-04 0.391E-05
   0.278E+00 0.926E+00 -.751E+02   -.317E+00 -.104E+01 0.830E+02   0.371E-01 0.113E+00 -.785E+01   -.144E-04 -.894E-06 0.537E-04
   -.782E+01 -.117E+02 0.229E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   -.280E-04 -.817E-04 0.230E-03
   0.651E+00 0.199E+01 -.739E+02   -.706E+00 -.224E+01 0.817E+02   0.570E-01 0.257E+00 -.782E+01   0.526E-05 -.617E-05 -.174E-03
   0.272E+01 0.723E+01 -.754E+02   -.305E+01 -.801E+01 0.833E+02   0.331E+00 0.781E+00 -.786E+01   -.169E-04 -.269E-04 0.359E-05
 -----------------------------------------------------------------------------------------------
   -.711E+01 -.148E+02 -.142E+03   -.236E-12 -.409E-13 0.853E-13   0.712E+01 0.148E+02 0.142E+03   0.561E-03 0.278E-03 -.240E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82671      0.69199      0.43172        -0.002374     -0.003089      0.001793
      2.75335      0.65050      7.37301        -0.000893      0.002401     -0.002949
      2.82883      0.68571     14.24518         0.001808      0.002286     -0.000055
      1.89343      7.52653      6.37992        -0.001099      0.000913     -0.001762
      2.09946      7.58107     13.25248        -0.001236     -0.002000      0.002966
      1.90615      7.54282     20.20643        -0.000186     -0.002225     -0.001391
      7.56548      2.11650      0.44699        -0.000337     -0.000160      0.002545
      7.64419      2.09445      7.38183        -0.001901      0.000063     -0.003175
      7.50592      2.13309     14.28500         0.003285      0.000531      0.000355
     -2.70477      6.12319      6.36462        -0.001166     -0.000587     -0.001471
     -2.90603      6.21467     13.21673        -0.000110      0.001979      0.002427
     -2.73668      6.13245     20.18929        -0.001716     -0.001614     -0.001576
      3.94270      5.43749      0.41177        -0.001617     -0.004305      0.000318
      3.93513      5.38766      7.32693         0.001790      0.003466     -0.001586
      3.91394      5.31293     14.17613        -0.001017     -0.002836     -0.002282
      0.83024      2.92619      6.40955         0.001228     -0.000612     -0.001283
      0.83942      2.92891     13.41367         0.003450      0.007841      0.010236
      0.83448      2.91321     20.23491         0.000260      0.002397      0.000547
      1.91778      7.59911      3.88200        -0.001111     -0.000866     -0.000389
      1.93921      7.55388     10.76939         0.000492      0.002079      0.001400
      1.90083      7.57977     17.70365        -0.002242     -0.001860     -0.001647
      2.92902      0.72433      2.93301        -0.001425     -0.001207      0.001833
      3.00391      0.71859      9.87112        -0.000233      0.001019     -0.001209
      2.91553      0.67589     16.74722         0.001622      0.000025     -0.000364
     -2.72995      6.15103      3.86351        -0.001576     -0.001242     -0.000162
     -2.74814      6.16492     10.73931         0.000068      0.000777      0.000689
     -2.73236      6.14649     17.68697         0.001982     -0.000232     -0.001850
      7.45067      2.15813      2.94527        -0.001409     -0.002676      0.002555
      7.37039      2.16128      9.86474         0.000864     -0.001150     -0.000546
      7.44007      2.14544     16.78317         0.000007      0.000010     -0.000846
      0.82537      2.73612      3.91228         0.000221      0.001106      0.000536
      0.76462      2.43390     10.98246         0.001736     -0.000059      0.008805
      0.81334      2.77081     17.74038        -0.000735     -0.006672      0.001530
      3.96072      5.43712      2.91409         0.000421     -0.000253      0.001094
      3.96752      5.38447      9.83403         0.000727      0.002719     -0.000679
      3.95812      5.51585     16.68471         0.000611      0.007573     -0.003693
     -0.84431      4.03085      1.70332        -0.001463     -0.001500      0.000755
     -0.82001      3.99946      8.68916        -0.000625     -0.001973     -0.000852
     -0.87062      4.02697     15.54065         0.002668      0.002031      0.001677
      5.62532      4.25142      5.10263        -0.003069     -0.003070     -0.000018
      5.69970      4.16490     11.98530         0.003860     -0.001445     -0.000368
      5.61211      4.24983     18.92249         0.000270      0.000831     -0.002777
      1.71231      5.52869      1.67683         0.000927     -0.002484     -0.000306
      1.71376      5.53493      8.59744         0.003046      0.000489     -0.000343
      1.70935      5.51000     15.47641        -0.002251      0.002074      0.000047
      3.06331      2.74278      5.14253         0.003331     -0.001859     -0.000109
      3.05209      2.66500     12.08282         0.002085      0.002927     -0.000141
      3.06359      2.73846     18.95521        -0.001890     -0.001101      0.000872
     -0.86022      6.99571      1.65403        -0.000990     -0.000271     -0.000164
     -0.83374      6.99558      8.55753        -0.001374      0.003312     -0.000703
     -0.87829      6.96042     15.43981        -0.000226     -0.001914     -0.002290
      5.65937      1.28770      5.16779        -0.002438      0.002928     -0.000996
      5.66006      1.24453     12.06645         0.001086     -0.000713      0.000897
      5.64047      1.27337     18.98148         0.000573     -0.003325      0.001129
      5.03055      1.03388      1.61027        -0.001529     -0.001414     -0.001530
      5.01798      1.04671      8.44491         0.000858      0.000533      0.000456
      5.02661      0.99669     15.42784         0.001760     -0.000111     -0.001109
     -0.25192      7.25512      5.12205         0.000694     -0.000549     -0.000314
     -0.12970      7.17691     12.13728        -0.002597      0.000853     -0.001589
     -0.25063      7.23632     18.95581        -0.001484     -0.001038      0.001789
      6.15010      3.84062      1.62650        -0.000590     -0.001769     -0.000013
      6.16751      3.84139      8.48206         0.002046      0.000062      0.000695
      6.12531      3.84792     15.48517         0.000433      0.000303     -0.000421
     -1.36585      4.42830      5.09935        -0.000995     -0.000150     -0.000150
     -1.35978      4.55491     12.07203         0.001347      0.002449     -0.000646
     -1.37745      4.43434     18.93392        -0.000886     -0.001335     -0.000356
      3.15757      3.40791      1.67446        -0.000723     -0.001526      0.001229
      3.10616      3.38060      8.60705         0.001932      0.002071     -0.000251
      3.16040      3.39098     15.58049         0.001591      0.002229      0.005677
      1.61652      4.86003      5.04149         0.000663     -0.001185      0.001128
      1.58208      4.72693     11.83353         0.001573      0.002617     -0.004013
      1.62868      4.86509     18.88103        -0.000630     -0.001474     -0.004306
      0.00411      0.00431      1.90375        -0.001414     -0.001726      0.001935
      4.75486      8.24205      8.79771         0.000963      0.002185      0.007264
      4.77624      8.28457     15.70792         0.001921      0.000939      0.001143
     -0.00335     -0.00987      5.36679        -0.000432      0.000182      0.003212
      9.64092      0.25501     12.09237        -0.002338      0.000384      0.013658
     -0.00024      0.00278     19.17027        -0.001124     -0.002016      0.001208
      1.19839      2.07245      1.67201        -0.001127     -0.001449      0.000018
      1.14990      2.03820      8.53276         0.001463      0.002433      0.002133
      1.21306      2.06184     15.58288         0.001939      0.001637      0.000539
      3.57373      6.19404      5.08594        -0.000357      0.000356     -0.000301
      3.54576      6.07210     12.00006         0.000369      0.002780     -0.000780
      3.58371      6.19785     18.94329        -0.000464     -0.001633     -0.000586
      7.16312      0.00233      1.66126        -0.001258     -0.001506     -0.000686
      7.14122     -0.00800      8.51957         0.000823     -0.000101     -0.000282
      7.16933     -0.00565     15.53090         0.000780      0.000000     -0.000257
      2.38377      0.00108      5.09150        -0.000215     -0.001363      0.000032
      2.64363     -0.02304     12.03397        -0.001403      0.001751     -0.000776
      2.39299     -0.00442     18.96297        -0.001289     -0.000342      0.000062
     -3.57997      6.20279      1.64876        -0.000415     -0.001212     -0.000917
     -3.58528      6.19072      8.49749         0.000757      0.001617      0.000241
      5.97217      6.21110     15.50177         0.001576     -0.000293     -0.001310
     -1.19878      2.06181      5.10338         0.000596      0.000394     -0.000193
      7.93636      2.29754     12.06121        -0.002729      0.002023     -0.001311
     -1.19634      2.07341     18.98028        -0.000587     -0.001737      0.000657
      0.02186      5.48369      6.82267         0.000192      0.000094      0.000187
      0.05283      5.40074     13.81956         0.001953      0.001084     -0.001194
      0.01533      5.48926     20.69137        -0.000297     -0.003090      0.000098
      4.74963      2.81738      6.79063         0.001037     -0.000487      0.000796
      4.72628      2.78399     13.80712        -0.000741      0.001892      0.000137
      4.76230      2.78446     20.66877        -0.000745      0.000011     -0.000541
      4.79291      2.73198      3.38386        -0.000810     -0.001656     -0.000940
      4.75708      2.70570     10.24875         0.000717      0.000916      0.000311
      4.79882      2.70012     17.26592         0.001521     -0.003453      0.000472
     -0.01587      5.55276      3.36475        -0.000130     -0.001403      0.000037
     -0.01218      5.60464     10.25812         0.000189      0.001331     -0.001160
     -0.02086      5.54266     17.23383        -0.001493      0.002302      0.000050
      3.67710      0.25439      1.65611        -0.001321     -0.004863     -0.004370
      3.67851      0.24975      8.54761         0.002106     -0.003531      0.003974
      3.67089      0.22175     15.47271        -0.000722      0.004406     -0.002838
      1.10640      8.02626      5.13466        -0.000501     -0.008215      0.000749
      1.20123      7.99509     12.06019        -0.000772      0.005288     -0.003921
      1.10389      8.01470     18.96807        -0.001095      0.001275      0.003421
      7.50143      3.05838      1.68058        -0.000809     -0.000898     -0.005146
      7.50672      3.04998      8.59053         0.000435      0.006191      0.000008
      7.47251      3.06182     15.53591        -0.000167     -0.003713      0.001417
     -2.71447      5.21648      5.10327         0.003058      0.003383      0.000542
     -2.75612      5.26822     12.00372         0.003532     -0.002309     -0.005068
     -2.72877      5.21888     18.93760        -0.002210     -0.003292      0.000028
      3.15793      4.97058      1.67101        -0.003503     -0.002677     -0.004428
      3.14385      4.94333      8.58717        -0.002764      0.003123      0.002843
      3.15528      4.95068     15.49203         0.004917      0.001312      0.001482
      1.61673      3.29979      5.11951        -0.005971      0.001600      0.001637
      1.59646      3.19238     12.09167         0.003772      0.001695     -0.009139
      1.62103      3.30522     18.95713         0.001638     -0.003660      0.002125
     -4.78925      8.24494      6.34462         0.000215      0.001094     -0.005833
      0.12911      0.42058     13.05835        -0.003105     -0.000239      0.008912
     -0.00395     -0.01689     20.14911        -0.001679     -0.003507      0.001672
     -0.00066     -0.01031      2.88207        -0.001392     -0.002600     -0.002093
      0.41637      1.13813     11.60519        -0.000574      0.002908      0.010178
      4.76884      8.25264     16.68758         0.001661     -0.000045     -0.015477
      4.71390      8.14474      9.76779         0.002648      0.007390     -0.006931
 -----------------------------------------------------------------------------------
    total drift:                                0.004516     -0.009844      0.001186


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75393549 eV

  energy  without entropy=     -941.75393549  energy(sigma->0) =     -941.75393549
 
 d Force = 0.2246911E-04[ 0.102E-04, 0.347E-04]  d Energy = 0.2391732E-04-0.145E-05
 d Force = 0.2210875E-01[ 0.220E-01, 0.222E-01]  d Ewald  = 0.2210992E-01-0.117E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42725     -2.22255     -0.11391
     -2.22255    -49.70425     -1.39088
     -0.11391     -1.39088    -48.89600
  FORCES: max atom, RMS     0.015566    0.004468
  FORCE total and by dimension    0.051531    0.015477
  Stress total and by dimension   84.972376   49.704252
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.128E-03   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2448
 eigenvalue spectrum of G is  0.2448  0.2448


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61484.82 KBytes
  max/ min on nodes  :       5769.30       4783.43

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    7.09: real time    7.13


----------------------------------------- Iteration  124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.60: real time    1.60
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.71: real time    1.71

 eigenvalue-minimisations  :  4446
 total energy-change (2. order) :-0.2276906E-04  (-0.1207480E-03)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737649 magnetization 

 Broyden mixing:
  rms(total) = 0.16055E-02    rms(broyden)= 0.16032E-02
  rms(prec ) = 0.16208E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98833876
  -Hartree energ DENC   =    -17330.00326346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10859964
  PAW double counting   =    101793.12675710  -101789.34306941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72304417
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75395859 eV

  energy without entropy =     -941.75395859  energy(sigma->0) =     -941.75395859


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4109
 total energy-change (2. order) :-0.3340261E-05  (-0.4127248E-05)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737645 magnetization 

 Broyden mixing:
  rms(total) = 0.52637E-03    rms(broyden)= 0.52520E-03
  rms(prec ) = 0.55464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1192
  1.1192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98833876
  -Hartree energ DENC   =    -17330.01175748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10927603
  PAW double counting   =    101792.99180820  -101789.20831098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71503941
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75396193 eV

  energy without entropy =     -941.75396193  energy(sigma->0) =     -941.75396193


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.46: real time    0.46
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2494
 total energy-change (2. order) : 0.6870105E-06  (-0.1293055E-06)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737624 magnetization 

 Broyden mixing:
  rms(total) = 0.27453E-03    rms(broyden)= 0.27433E-03
  rms(prec ) = 0.29244E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5534
  1.0036  2.1033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98833876
  -Hartree energ DENC   =    -17330.01219271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10937937
  PAW double counting   =    101793.01510474  -101789.23174546
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71456890
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75396124 eV

  energy without entropy =     -941.75396124  energy(sigma->0) =     -941.75396124


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.81

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) : 0.1736043E-06  (-0.8850221E-07)
 number of electron     864.0000026 magnetization 
 augmentation part      122.8737624 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98833876
  -Hartree energ DENC   =    -17330.01129380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10938021
  PAW double counting   =    101793.03031545  -101789.24706219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71536245
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75396107 eV

  energy without entropy =     -941.75396107  energy(sigma->0) =     -941.75396107


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2351       2 -71.5236       3 -71.6044       4 -71.3371       5 -71.8463
       6 -71.2632       7 -71.2311       8 -71.4960       9 -71.6617      10 -71.3208
      11 -71.7922      12 -71.2457      13 -71.2340      14 -71.5247      15 -71.6301
      16 -71.3454      17 -71.8285      18 -71.2718      19 -71.2866      20 -71.8233
      21 -71.3478      22 -71.2071      23 -71.6020      24 -71.4728      25 -71.3035
      26 -71.8192      27 -71.3350      28 -71.2175      29 -71.6584      30 -71.5073
      31 -71.2890      32 -72.2976      33 -71.3596      34 -71.2028      35 -71.6032
      36 -71.4612      37 -71.4495      38 -71.8001      39 -71.7711      40 -71.5453
      41 -72.1143      42 -71.5350      43 -71.4416      44 -71.7512      45 -71.7881
      46 -71.5557      47 -72.0719      48 -71.5408      49 -71.4514      50 -71.7830
      51 -71.7548      52 -71.5326      53 -72.1418      54 -71.5437      55 -71.4278
      56 -71.7447      57 -71.7371      58 -71.5084      59 -72.1723      60 -71.5136
      61 -71.4264      62 -71.7431      63 -71.7439      64 -71.5128      65 -72.1352
      66 -71.5019      67 -71.4244      68 -71.7642      69 -71.7489      70 -71.5232
      71 -72.1532      72 -71.5156      73 -70.9001      74 -71.2888      75 -71.2020
      76 -70.9971      77 -73.8257      78 -70.9704      79 -44.2964      80 -44.7698
      81 -44.5170      82 -44.4133      83 -45.2994      84 -44.4162      85 -44.3097
      86 -44.5968      87 -44.6111      88 -44.4044      89 -45.0085      90 -44.3765
      91 -44.3069      92 -44.5940      93 -44.6230      94 -44.3904      95 -45.1443
      96 -44.3700      97 -44.8461      98 -45.0297      99 -44.6468     100 -44.6994
     101 -45.0318     102 -44.5733     103 -44.6607     104 -45.1031     105 -44.7790
     106 -44.5650     107 -44.9690     108 -44.7406     109 -86.2652     110 -86.5946
     111 -86.5781     112 -86.3532     113 -86.9211     114 -86.3509     115 -86.2671
     116 -86.6086     117 -86.5976     118 -86.3542     119 -86.8880     120 -86.3420
     121 -86.2617     122 -86.5974     123 -86.5931     124 -86.3645     125 -87.0196
     126 -86.3562     127 -35.7338     128 -37.7328     129 -35.6789     130 -35.6264
     131 -36.4003     132 -35.8997     133 -36.1037
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2913      2.00000
      3     -36.2127      2.00000
      4     -36.1534      2.00000
      5     -36.1503      2.00000
      6     -36.1480      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8948      2.00000
     10     -35.8880      2.00000
     11     -35.8586      2.00000
     12     -35.8254      2.00000
     13     -35.7705      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7366      2.00000
     17     -35.7244      2.00000
     18     -35.7213      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6518      2.00000
     22     -35.5389      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4210      2.00000
     31     -18.7864      2.00000
     32     -18.6427      2.00000
     33     -18.6135      2.00000
     34     -18.4032      2.00000
     35     -18.3523      2.00000
     36     -18.3156      2.00000
     37     -18.3040      2.00000
     38     -18.2826      2.00000
     39     -18.2387      2.00000
     40     -18.2253      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0213      2.00000
     46     -18.0127      2.00000
     47     -17.9638      2.00000
     48     -17.8836      2.00000
     49     -17.8825      2.00000
     50     -17.7012      2.00000
     51     -17.6134      2.00000
     52     -17.5691      2.00000
     53     -17.5327      2.00000
     54     -17.4995      2.00000
     55     -17.4595      2.00000
     56     -17.4361      2.00000
     57     -17.4186      2.00000
     58     -17.3643      2.00000
     59     -17.3537      2.00000
     60     -17.3454      2.00000
     61     -17.2988      2.00000
     62     -17.2885      2.00000
     63     -17.2797      2.00000
     64     -17.2632      2.00000
     65     -17.2297      2.00000
     66     -17.1947      2.00000
     67     -17.1891      2.00000
     68     -17.1818      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1535      2.00000
     72     -17.1324      2.00000
     73     -17.1077      2.00000
     74     -17.0969      2.00000
     75     -17.0757      2.00000
     76     -17.0595      2.00000
     77     -17.0567      2.00000
     78     -17.0502      2.00000
     79     -17.0493      2.00000
     80     -17.0351      2.00000
     81     -17.0080      2.00000
     82     -17.0039      2.00000
     83     -16.9991      2.00000
     84     -16.9915      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9520      2.00000
     88     -16.9502      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9097      2.00000
     92     -16.9020      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8638      2.00000
     98     -16.8476      2.00000
     99     -16.8346      2.00000
    100     -16.8268      2.00000
    101     -16.8232      2.00000
    102     -16.8204      2.00000
    103     -16.8173      2.00000
    104     -16.7884      2.00000
    105     -16.7766      2.00000
    106     -16.7698      2.00000
    107     -16.7627      2.00000
    108     -16.7578      2.00000
    109     -16.7556      2.00000
    110     -16.7307      2.00000
    111     -16.7218      2.00000
    112     -16.7080      2.00000
    113     -16.6924      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6777      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6627      2.00000
    120     -16.6533      2.00000
    121     -16.6360      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5730      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3408      2.00000
    140     -15.8843      2.00000
    141     -15.7442      2.00000
    142     -15.7379      2.00000
    143     -15.7142      2.00000
    144     -15.5899      2.00000
    145     -15.5701      2.00000
    146     -15.5321      2.00000
    147     -15.4662      2.00000
    148     -15.4346      2.00000
    149     -15.4069      2.00000
    150     -15.3864      2.00000
    151     -15.3769      2.00000
    152     -15.3682      2.00000
    153     -15.3653      2.00000
    154     -15.3502      2.00000
    155     -15.3060      2.00000
    156     -15.2733      2.00000
    157     -15.2688      2.00000
    158     -15.2262      2.00000
    159     -15.2170      2.00000
    160     -15.2106      2.00000
    161     -15.2026      2.00000
    162     -15.1919      2.00000
    163     -15.1810      2.00000
    164     -15.1760      2.00000
    165     -15.1573      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1311      2.00000
    169     -15.1271      2.00000
    170     -15.0930      2.00000
    171     -15.0838      2.00000
    172     -15.0694      2.00000
    173     -15.0581      2.00000
    174     -15.0564      2.00000
    175     -15.0256      2.00000
    176     -14.9787      2.00000
    177     -14.9720      2.00000
    178     -14.9681      2.00000
    179     -14.9577      2.00000
    180     -14.9522      2.00000
    181     -14.9478      2.00000
    182     -14.9347      2.00000
    183     -14.9313      2.00000
    184     -14.9260      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8485      2.00000
    188     -14.8387      2.00000
    189     -14.8351      2.00000
    190     -14.8337      2.00000
    191     -14.8124      2.00000
    192     -14.7569      2.00000
    193     -14.7542      2.00000
    194     -14.7480      2.00000
    195     -14.7424      2.00000
    196     -14.5693      2.00000
    197     -14.5387      2.00000
    198     -14.4486      2.00000
    199      -6.5146      2.00000
    200      -5.5324      2.00000
    201      -5.2639      2.00000
    202      -5.2258      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9543      2.00000
    207      -4.9395      2.00000
    208      -4.9249      2.00000
    209      -4.9144      2.00000
    210      -4.8147      2.00000
    211      -4.7350      2.00000
    212      -4.7287      2.00000
    213      -4.6805      2.00000
    214      -4.6716      2.00000
    215      -4.6426      2.00000
    216      -4.5868      2.00000
    217      -4.5865      2.00000
    218      -3.5754      2.00000
    219      -3.3849      2.00000
    220      -3.3307      2.00000
    221      -3.2343      2.00000
    222      -3.1854      2.00000
    223      -3.0916      2.00000
    224      -3.0857      2.00000
    225      -3.0661      2.00000
    226      -3.0439      2.00000
    227      -3.0240      2.00000
    228      -3.0164      2.00000
    229      -2.9823      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8919      2.00000
    233      -2.8752      2.00000
    234      -2.8417      2.00000
    235      -2.8308      2.00000
    236      -2.8289      2.00000
    237      -2.8141      2.00000
    238      -2.8115      2.00000
    239      -2.7898      2.00000
    240      -2.7641      2.00000
    241      -2.7488      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7124      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6137      2.00000
    251      -2.5991      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5269      2.00000
    256      -2.5206      2.00000
    257      -2.4711      2.00000
    258      -2.4590      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3553      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2948      2.00000
    268      -2.2931      2.00000
    269      -2.2899      2.00000
    270      -2.2132      2.00000
    271      -2.1927      2.00000
    272      -2.1904      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0870      2.00000
    276      -1.9421      2.00000
    277      -1.6290      2.00000
    278      -1.4511      2.00000
    279      -1.3575      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0545      2.00000
    283      -1.0434      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8253      2.00000
    291      -0.8000      2.00000
    292      -0.7478      2.00000
    293      -0.7259      2.00000
    294      -0.7119      2.00000
    295      -0.7005      2.00000
    296      -0.6763      2.00000
    297      -0.6320      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6008      2.00000
    301      -0.5782      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5151      2.00000
    307      -0.4558      2.00000
    308      -0.4448      2.00000
    309      -0.4304      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3939      2.00000
    314      -0.3833      2.00000
    315      -0.3781      2.00000
    316      -0.3554      2.00000
    317      -0.3068      2.00000
    318      -0.2942      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2342      2.00000
    325      -0.1811      2.00000
    326      -0.1780      2.00000
    327      -0.1712      2.00000
    328      -0.1277      2.00000
    329      -0.1180      2.00000
    330      -0.1134      2.00000
    331      -0.1067      2.00000
    332      -0.1017      2.00000
    333      -0.0897      2.00000
    334      -0.0835      2.00000
    335      -0.0345      2.00000
    336      -0.0145      2.00000
    337      -0.0036      2.00000
    338       0.0092      2.00000
    339       0.0951      2.00000
    340       0.1049      2.00000
    341       0.1110      2.00000
    342       0.1246      2.00000
    343       0.1406      2.00000
    344       0.1572      2.00000
    345       0.1964      2.00000
    346       0.1995      2.00000
    347       0.2150      2.00000
    348       0.2230      2.00000
    349       0.2494      2.00000
    350       0.2562      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2995      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3760      2.00000
    357       0.3973      2.00000
    358       0.4020      2.00000
    359       0.4155      2.00000
    360       0.4291      2.00000
    361       0.4442      2.00000
    362       0.4465      2.00000
    363       0.5162      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6487      2.00000
    367       0.6508      2.00000
    368       0.7290      2.00000
    369       0.7770      2.00000
    370       0.8171      2.00000
    371       0.8443      2.00000
    372       0.8806      2.00000
    373       0.8889      2.00000
    374       0.9089      2.00000
    375       0.9526      2.00000
    376       0.9825      2.00000
    377       0.9879      2.00000
    378       1.0066      2.00000
    379       1.0324      2.00000
    380       1.0711      2.00000
    381       1.0959      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1401      2.00000
    385       1.1575      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2341      2.00000
    390       1.2430      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3275      2.00000
    396       1.3376      2.00000
    397       1.3778      2.00000
    398       1.3924      2.00000
    399       1.4231      2.00000
    400       1.4391      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4631      2.00000
    404       1.4685      2.00000
    405       1.4795      2.00000
    406       1.4982      2.00000
    407       1.5054      2.00000
    408       1.5388      2.00000
    409       1.5513      2.00000
    410       1.5574      2.00000
    411       1.5764      2.00000
    412       1.5821      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6510      2.00000
    417       1.6640      2.00000
    418       1.6899      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7860      2.00000
    423       1.8075      2.00000
    424       1.8110      2.00000
    425       1.8346      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9160      2.00000
    429       1.9244      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0130      2.00000
    433       6.8275      0.00000
    434       7.6270      0.00000
    435       7.7321      0.00000
    436       8.0566      0.00000
    437       8.1468      0.00000
    438       8.1963      0.00000
    439       8.2251      0.00000
    440       8.4046      0.00000
    441       8.4539      0.00000
    442       8.5006      0.00000
    443       8.5252      0.00000
    444       8.5586      0.00000
    445       8.5681      0.00000
    446       8.5748      0.00000
    447       8.6107      0.00000
    448       8.6626      0.00000
    449       8.6775      0.00000
    450       8.7045      0.00000
    451       8.7126      0.00000
    452       8.7504      0.00000
    453       8.7664      0.00000
    454       8.7725      0.00000
    455       8.8366      0.00000
    456       8.8436      0.00000
    457       8.8588      0.00000
    458       8.8619      0.00000
    459       8.9019      0.00000
    460       8.9300      0.00000
    461       8.9383      0.00000
    462       8.9508      0.00000
    463       8.9608      0.00000
    464       8.9774      0.00000
    465       8.9868      0.00000
    466       8.9983      0.00000
    467       9.0428      0.00000
    468       9.0751      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1408      0.00000
    472       9.1696      0.00000
    473       9.1810      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2674      0.00000
    478       9.2739      0.00000
    479       9.2894      0.00000
    480       9.3095      0.00000
    481       9.3141      0.00000
    482       9.3216      0.00000
    483       9.3312      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3885      0.00000
    487       9.4008      0.00000
    488       9.4236      0.00000
    489       9.4454      0.00000
    490       9.4543      0.00000
    491       9.4630      0.00000
    492       9.4788      0.00000
    493       9.4896      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5512      0.00000
    499       9.5818      0.00000
    500       9.5901      0.00000
    501       9.6007      0.00000
    502       9.6265      0.00000
    503       9.6289      0.00000
    504       9.6531      0.00000
    505       9.6656      0.00000
    506       9.6782      0.00000
    507       9.6838      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7376      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8164      0.00000
    518       9.8373      0.00000
    519       9.8563      0.00000
    520       9.8615      0.00000
    521       9.8790      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2913      2.00000
      3     -36.2127      2.00000
      4     -36.1534      2.00000
      5     -36.1503      2.00000
      6     -36.1480      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8948      2.00000
     10     -35.8880      2.00000
     11     -35.8586      2.00000
     12     -35.8254      2.00000
     13     -35.7705      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7366      2.00000
     17     -35.7244      2.00000
     18     -35.7213      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6518      2.00000
     22     -35.5389      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.8101      2.00000
     32     -18.6934      2.00000
     33     -18.5603      2.00000
     34     -18.3713      2.00000
     35     -18.3561      2.00000
     36     -18.3226      2.00000
     37     -18.3151      2.00000
     38     -18.2531      2.00000
     39     -18.2380      2.00000
     40     -18.1954      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0447      2.00000
     44     -18.0317      2.00000
     45     -18.0090      2.00000
     46     -17.9922      2.00000
     47     -17.9814      2.00000
     48     -17.9124      2.00000
     49     -17.8507      2.00000
     50     -17.6754      2.00000
     51     -17.6429      2.00000
     52     -17.5393      2.00000
     53     -17.5255      2.00000
     54     -17.5059      2.00000
     55     -17.4781      2.00000
     56     -17.4521      2.00000
     57     -17.3908      2.00000
     58     -17.3703      2.00000
     59     -17.3358      2.00000
     60     -17.3267      2.00000
     61     -17.3149      2.00000
     62     -17.3041      2.00000
     63     -17.2873      2.00000
     64     -17.2304      2.00000
     65     -17.2143      2.00000
     66     -17.2059      2.00000
     67     -17.2007      2.00000
     68     -17.1842      2.00000
     69     -17.1780      2.00000
     70     -17.1665      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1102      2.00000
     75     -17.0817      2.00000
     76     -17.0698      2.00000
     77     -17.0646      2.00000
     78     -17.0409      2.00000
     79     -17.0395      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0101      2.00000
     83     -16.9965      2.00000
     84     -16.9904      2.00000
     85     -16.9808      2.00000
     86     -16.9667      2.00000
     87     -16.9626      2.00000
     88     -16.9569      2.00000
     89     -16.9452      2.00000
     90     -16.9288      2.00000
     91     -16.9203      2.00000
     92     -16.9149      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8609      2.00000
     97     -16.8559      2.00000
     98     -16.8484      2.00000
     99     -16.8411      2.00000
    100     -16.8231      2.00000
    101     -16.8181      2.00000
    102     -16.8080      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7834      2.00000
    106     -16.7741      2.00000
    107     -16.7596      2.00000
    108     -16.7550      2.00000
    109     -16.7453      2.00000
    110     -16.7414      2.00000
    111     -16.7295      2.00000
    112     -16.7128      2.00000
    113     -16.7061      2.00000
    114     -16.7035      2.00000
    115     -16.6906      2.00000
    116     -16.6883      2.00000
    117     -16.6732      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6204      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5476      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4662      2.00000
    134     -16.4351      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3943      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8715      2.00000
    141     -15.7651      2.00000
    142     -15.7483      2.00000
    143     -15.6720      2.00000
    144     -15.5796      2.00000
    145     -15.5485      2.00000
    146     -15.5263      2.00000
    147     -15.4936      2.00000
    148     -15.4580      2.00000
    149     -15.4058      2.00000
    150     -15.3897      2.00000
    151     -15.3762      2.00000
    152     -15.3683      2.00000
    153     -15.3583      2.00000
    154     -15.3415      2.00000
    155     -15.3020      2.00000
    156     -15.2895      2.00000
    157     -15.2786      2.00000
    158     -15.2455      2.00000
    159     -15.2137      2.00000
    160     -15.2062      2.00000
    161     -15.2003      2.00000
    162     -15.1959      2.00000
    163     -15.1896      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1671      2.00000
    167     -15.1497      2.00000
    168     -15.1393      2.00000
    169     -15.1074      2.00000
    170     -15.0948      2.00000
    171     -15.0774      2.00000
    172     -15.0690      2.00000
    173     -15.0493      2.00000
    174     -15.0403      2.00000
    175     -15.0303      2.00000
    176     -15.0075      2.00000
    177     -14.9941      2.00000
    178     -14.9853      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9363      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8949      2.00000
    185     -14.8817      2.00000
    186     -14.8675      2.00000
    187     -14.8560      2.00000
    188     -14.8451      2.00000
    189     -14.8280      2.00000
    190     -14.8220      2.00000
    191     -14.7904      2.00000
    192     -14.7654      2.00000
    193     -14.7548      2.00000
    194     -14.7399      2.00000
    195     -14.7231      2.00000
    196     -14.5573      2.00000
    197     -14.5286      2.00000
    198     -14.4516      2.00000
    199      -6.5230      2.00000
    200      -5.4196      2.00000
    201      -5.3324      2.00000
    202      -5.2456      2.00000
    203      -5.0850      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9765      2.00000
    207      -4.9539      2.00000
    208      -4.9329      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7879      2.00000
    212      -4.7451      2.00000
    213      -4.6976      2.00000
    214      -4.6774      2.00000
    215      -4.6643      2.00000
    216      -4.6009      2.00000
    217      -4.5333      2.00000
    218      -3.7065      2.00000
    219      -3.4737      2.00000
    220      -3.3766      2.00000
    221      -3.2546      2.00000
    222      -3.2058      2.00000
    223      -3.1529      2.00000
    224      -3.1336      2.00000
    225      -3.1097      2.00000
    226      -3.0919      2.00000
    227      -3.0591      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9602      2.00000
    231      -2.9575      2.00000
    232      -2.9498      2.00000
    233      -2.9352      2.00000
    234      -2.8989      2.00000
    235      -2.8556      2.00000
    236      -2.8326      2.00000
    237      -2.7914      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7363      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7016      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6680      2.00000
    247      -2.6423      2.00000
    248      -2.6312      2.00000
    249      -2.6226      2.00000
    250      -2.5889      2.00000
    251      -2.5814      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4894      2.00000
    257      -2.4794      2.00000
    258      -2.4433      2.00000
    259      -2.4173      2.00000
    260      -2.3917      2.00000
    261      -2.3880      2.00000
    262      -2.3738      2.00000
    263      -2.3418      2.00000
    264      -2.3326      2.00000
    265      -2.2934      2.00000
    266      -2.2851      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1999      2.00000
    270      -2.1861      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1208      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9441      2.00000
    277      -1.6218      2.00000
    278      -1.4829      2.00000
    279      -1.2252      2.00000
    280      -1.1515      2.00000
    281      -1.0902      2.00000
    282      -1.0348      2.00000
    283      -1.0037      2.00000
    284      -0.9890      2.00000
    285      -0.9587      2.00000
    286      -0.8693      2.00000
    287      -0.8509      2.00000
    288      -0.8378      2.00000
    289      -0.8091      2.00000
    290      -0.7845      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6909      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6368      2.00000
    299      -0.6215      2.00000
    300      -0.6074      2.00000
    301      -0.5844      2.00000
    302      -0.5588      2.00000
    303      -0.5509      2.00000
    304      -0.5441      2.00000
    305      -0.5321      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4070      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3073      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2346      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2172      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1586      2.00000
    330      -0.1325      2.00000
    331      -0.1190      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0754      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0088      2.00000
    339       0.0308      2.00000
    340       0.0419      2.00000
    341       0.0599      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2032      2.00000
    348       0.2123      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2571      2.00000
    352       0.2787      2.00000
    353       0.3021      2.00000
    354       0.3299      2.00000
    355       0.3452      2.00000
    356       0.3778      2.00000
    357       0.4102      2.00000
    358       0.4232      2.00000
    359       0.4602      2.00000
    360       0.4749      2.00000
    361       0.4907      2.00000
    362       0.5312      2.00000
    363       0.5474      2.00000
    364       0.5578      2.00000
    365       0.6514      2.00000
    366       0.6705      2.00000
    367       0.6814      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7555      2.00000
    371       0.8342      2.00000
    372       0.8583      2.00000
    373       0.9065      2.00000
    374       0.9220      2.00000
    375       0.9746      2.00000
    376       1.0076      2.00000
    377       1.0122      2.00000
    378       1.0479      2.00000
    379       1.0538      2.00000
    380       1.0916      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1567      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2349      2.00000
    389       1.2521      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2916      2.00000
    394       1.3186      2.00000
    395       1.3376      2.00000
    396       1.3465      2.00000
    397       1.3682      2.00000
    398       1.3735      2.00000
    399       1.3977      2.00000
    400       1.4023      2.00000
    401       1.4138      2.00000
    402       1.4320      2.00000
    403       1.4421      2.00000
    404       1.4700      2.00000
    405       1.4741      2.00000
    406       1.4830      2.00000
    407       1.4982      2.00000
    408       1.5095      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6527      2.00000
    419       1.6933      2.00000
    420       1.6993      2.00000
    421       1.7151      2.00000
    422       1.7466      2.00000
    423       1.7659      2.00000
    424       1.7874      2.00000
    425       1.8019      2.00000
    426       1.8237      2.00000
    427       1.8299      2.00000
    428       1.8783      2.00000
    429       1.9335      2.00000
    430       1.9692      2.00000
    431       1.9915      2.00000
    432       2.0459      2.00000
    433       7.2550      0.00000
    434       7.9471      0.00000
    435       8.0124      0.00000
    436       8.0718      0.00000
    437       8.0806      0.00000
    438       8.1602      0.00000
    439       8.2374      0.00000
    440       8.3495      0.00000
    441       8.4076      0.00000
    442       8.4382      0.00000
    443       8.4767      0.00000
    444       8.5107      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6104      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7429      0.00000
    453       8.7668      0.00000
    454       8.8014      0.00000
    455       8.8152      0.00000
    456       8.8287      0.00000
    457       8.8630      0.00000
    458       8.8849      0.00000
    459       8.9060      0.00000
    460       8.9145      0.00000
    461       8.9507      0.00000
    462       8.9798      0.00000
    463       8.9969      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0437      0.00000
    467       9.0721      0.00000
    468       9.0897      0.00000
    469       9.1109      0.00000
    470       9.1258      0.00000
    471       9.1478      0.00000
    472       9.1654      0.00000
    473       9.1768      0.00000
    474       9.2034      0.00000
    475       9.2198      0.00000
    476       9.2298      0.00000
    477       9.2381      0.00000
    478       9.2563      0.00000
    479       9.2610      0.00000
    480       9.2713      0.00000
    481       9.3008      0.00000
    482       9.3142      0.00000
    483       9.3322      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3711      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4150      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4415      0.00000
    493       9.4638      0.00000
    494       9.4805      0.00000
    495       9.4953      0.00000
    496       9.5104      0.00000
    497       9.5285      0.00000
    498       9.5348      0.00000
    499       9.5522      0.00000
    500       9.5655      0.00000
    501       9.5738      0.00000
    502       9.6018      0.00000
    503       9.6090      0.00000
    504       9.6143      0.00000
    505       9.6246      0.00000
    506       9.6382      0.00000
    507       9.6435      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6860      0.00000
    511       9.7070      0.00000
    512       9.7119      0.00000
    513       9.7129      0.00000
    514       9.7325      0.00000
    515       9.7665      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8214      0.00000
    519       9.8423      0.00000
    520       9.8507      0.00000
    521       9.8566      0.00000
    522       9.8814      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2913      2.00000
      3     -36.2127      2.00000
      4     -36.1534      2.00000
      5     -36.1503      2.00000
      6     -36.1480      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8948      2.00000
     10     -35.8880      2.00000
     11     -35.8586      2.00000
     12     -35.8254      2.00000
     13     -35.7705      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7366      2.00000
     17     -35.7244      2.00000
     18     -35.7213      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6518      2.00000
     22     -35.5389      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.8181      2.00000
     32     -18.6499      2.00000
     33     -18.6006      2.00000
     34     -18.3732      2.00000
     35     -18.3534      2.00000
     36     -18.3231      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2266      2.00000
     40     -18.2068      2.00000
     41     -18.1148      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0297      2.00000
     45     -18.0166      2.00000
     46     -17.9937      2.00000
     47     -17.9832      2.00000
     48     -17.9132      2.00000
     49     -17.8497      2.00000
     50     -17.6538      2.00000
     51     -17.6286      2.00000
     52     -17.5712      2.00000
     53     -17.5241      2.00000
     54     -17.4878      2.00000
     55     -17.4690      2.00000
     56     -17.4313      2.00000
     57     -17.4188      2.00000
     58     -17.3933      2.00000
     59     -17.3543      2.00000
     60     -17.3290      2.00000
     61     -17.3110      2.00000
     62     -17.2995      2.00000
     63     -17.2672      2.00000
     64     -17.2213      2.00000
     65     -17.2172      2.00000
     66     -17.2112      2.00000
     67     -17.2051      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1688      2.00000
     71     -17.1626      2.00000
     72     -17.1319      2.00000
     73     -17.1209      2.00000
     74     -17.1007      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0566      2.00000
     78     -17.0457      2.00000
     79     -17.0384      2.00000
     80     -17.0267      2.00000
     81     -17.0145      2.00000
     82     -17.0083      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9748      2.00000
     86     -16.9697      2.00000
     87     -16.9655      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9118      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8654      2.00000
     97     -16.8553      2.00000
     98     -16.8445      2.00000
     99     -16.8430      2.00000
    100     -16.8257      2.00000
    101     -16.8214      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7897      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7670      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7216      2.00000
    113     -16.7086      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6589      2.00000
    119     -16.6447      2.00000
    120     -16.6347      2.00000
    121     -16.6266      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5687      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3350      2.00000
    140     -15.8670      2.00000
    141     -15.7592      2.00000
    142     -15.7275      2.00000
    143     -15.6892      2.00000
    144     -15.5983      2.00000
    145     -15.5602      2.00000
    146     -15.5351      2.00000
    147     -15.4945      2.00000
    148     -15.4410      2.00000
    149     -15.4072      2.00000
    150     -15.3930      2.00000
    151     -15.3823      2.00000
    152     -15.3741      2.00000
    153     -15.3491      2.00000
    154     -15.3293      2.00000
    155     -15.3162      2.00000
    156     -15.2858      2.00000
    157     -15.2683      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2139      2.00000
    161     -15.1989      2.00000
    162     -15.1950      2.00000
    163     -15.1837      2.00000
    164     -15.1785      2.00000
    165     -15.1737      2.00000
    166     -15.1626      2.00000
    167     -15.1559      2.00000
    168     -15.1355      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0761      2.00000
    172     -15.0688      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0269      2.00000
    176     -15.0041      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9754      2.00000
    180     -14.9594      2.00000
    181     -14.9334      2.00000
    182     -14.9225      2.00000
    183     -14.9117      2.00000
    184     -14.8916      2.00000
    185     -14.8876      2.00000
    186     -14.8656      2.00000
    187     -14.8550      2.00000
    188     -14.8401      2.00000
    189     -14.8307      2.00000
    190     -14.8207      2.00000
    191     -14.7898      2.00000
    192     -14.7642      2.00000
    193     -14.7568      2.00000
    194     -14.7389      2.00000
    195     -14.7243      2.00000
    196     -14.5576      2.00000
    197     -14.5282      2.00000
    198     -14.4516      2.00000
    199      -6.5207      2.00000
    200      -5.4207      2.00000
    201      -5.3067      2.00000
    202      -5.2849      2.00000
    203      -5.0866      2.00000
    204      -5.0722      2.00000
    205      -4.9876      2.00000
    206      -4.9635      2.00000
    207      -4.9582      2.00000
    208      -4.9375      2.00000
    209      -4.8808      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7038      2.00000
    214      -4.6743      2.00000
    215      -4.6630      2.00000
    216      -4.6010      2.00000
    217      -4.5340      2.00000
    218      -3.6557      2.00000
    219      -3.4766      2.00000
    220      -3.3995      2.00000
    221      -3.2731      2.00000
    222      -3.2474      2.00000
    223      -3.1935      2.00000
    224      -3.1381      2.00000
    225      -3.0886      2.00000
    226      -3.0642      2.00000
    227      -3.0478      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9096      2.00000
    235      -2.8598      2.00000
    236      -2.8247      2.00000
    237      -2.7976      2.00000
    238      -2.7893      2.00000
    239      -2.7646      2.00000
    240      -2.7353      2.00000
    241      -2.7272      2.00000
    242      -2.7199      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5869      2.00000
    251      -2.5709      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4914      2.00000
    257      -2.4755      2.00000
    258      -2.4444      2.00000
    259      -2.4186      2.00000
    260      -2.3899      2.00000
    261      -2.3836      2.00000
    262      -2.3715      2.00000
    263      -2.3431      2.00000
    264      -2.3274      2.00000
    265      -2.3066      2.00000
    266      -2.2795      2.00000
    267      -2.2512      2.00000
    268      -2.2172      2.00000
    269      -2.1960      2.00000
    270      -2.1854      2.00000
    271      -2.1752      2.00000
    272      -2.1433      2.00000
    273      -2.1219      2.00000
    274      -2.0825      2.00000
    275      -2.0192      2.00000
    276      -1.9459      2.00000
    277      -1.6218      2.00000
    278      -1.4421      2.00000
    279      -1.2250      2.00000
    280      -1.1639      2.00000
    281      -1.0981      2.00000
    282      -1.0651      2.00000
    283      -0.9996      2.00000
    284      -0.9868      2.00000
    285      -0.9602      2.00000
    286      -0.8734      2.00000
    287      -0.8528      2.00000
    288      -0.8429      2.00000
    289      -0.8027      2.00000
    290      -0.7893      2.00000
    291      -0.7683      2.00000
    292      -0.7453      2.00000
    293      -0.7395      2.00000
    294      -0.7244      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6412      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6001      2.00000
    302      -0.5603      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5388      2.00000
    306      -0.4924      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4481      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3839      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3403      2.00000
    316      -0.3232      2.00000
    317      -0.3074      2.00000
    318      -0.3015      2.00000
    319      -0.2849      2.00000
    320      -0.2795      2.00000
    321      -0.2689      2.00000
    322      -0.2409      2.00000
    323      -0.2367      2.00000
    324      -0.2261      2.00000
    325      -0.2147      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1200      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0682      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0072      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3032      2.00000
    354       0.3354      2.00000
    355       0.3421      2.00000
    356       0.3839      2.00000
    357       0.4035      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4795      2.00000
    361       0.4916      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5601      2.00000
    365       0.6538      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7102      2.00000
    369       0.7256      2.00000
    370       0.7504      2.00000
    371       0.8281      2.00000
    372       0.8635      2.00000
    373       0.9074      2.00000
    374       0.9527      2.00000
    375       0.9541      2.00000
    376       0.9980      2.00000
    377       1.0081      2.00000
    378       1.0420      2.00000
    379       1.0581      2.00000
    380       1.0888      2.00000
    381       1.1024      2.00000
    382       1.1300      2.00000
    383       1.1395      2.00000
    384       1.1501      2.00000
    385       1.1796      2.00000
    386       1.2163      2.00000
    387       1.2171      2.00000
    388       1.2434      2.00000
    389       1.2469      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2886      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3725      2.00000
    398       1.3773      2.00000
    399       1.3857      2.00000
    400       1.4144      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4450      2.00000
    404       1.4535      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4962      2.00000
    408       1.5085      2.00000
    409       1.5203      2.00000
    410       1.5354      2.00000
    411       1.5553      2.00000
    412       1.5797      2.00000
    413       1.5923      2.00000
    414       1.6055      2.00000
    415       1.6222      2.00000
    416       1.6260      2.00000
    417       1.6479      2.00000
    418       1.6622      2.00000
    419       1.6870      2.00000
    420       1.7039      2.00000
    421       1.7205      2.00000
    422       1.7475      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8037      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8762      2.00000
    429       1.9339      2.00000
    430       1.9692      2.00000
    431       1.9891      2.00000
    432       2.0457      2.00000
    433       7.2623      0.00000
    434       7.8712      0.00000
    435       8.0175      0.00000
    436       8.0870      0.00000
    437       8.1093      0.00000
    438       8.1503      0.00000
    439       8.2933      0.00000
    440       8.3760      0.00000
    441       8.3903      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5071      0.00000
    445       8.5355      0.00000
    446       8.5780      0.00000
    447       8.6318      0.00000
    448       8.6439      0.00000
    449       8.6818      0.00000
    450       8.7107      0.00000
    451       8.7406      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7751      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8688      0.00000
    458       8.8871      0.00000
    459       8.9166      0.00000
    460       8.9193      0.00000
    461       8.9393      0.00000
    462       8.9493      0.00000
    463       8.9892      0.00000
    464       9.0104      0.00000
    465       9.0351      0.00000
    466       9.0368      0.00000
    467       9.0593      0.00000
    468       9.0848      0.00000
    469       9.1078      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1631      0.00000
    474       9.1860      0.00000
    475       9.1966      0.00000
    476       9.2172      0.00000
    477       9.2308      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2880      0.00000
    481       9.2982      0.00000
    482       9.3040      0.00000
    483       9.3261      0.00000
    484       9.3417      0.00000
    485       9.3561      0.00000
    486       9.3669      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4031      0.00000
    490       9.4210      0.00000
    491       9.4369      0.00000
    492       9.4445      0.00000
    493       9.4684      0.00000
    494       9.4969      0.00000
    495       9.5043      0.00000
    496       9.5223      0.00000
    497       9.5276      0.00000
    498       9.5533      0.00000
    499       9.5554      0.00000
    500       9.5618      0.00000
    501       9.5751      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6163      0.00000
    505       9.6255      0.00000
    506       9.6331      0.00000
    507       9.6385      0.00000
    508       9.6503      0.00000
    509       9.6698      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7247      0.00000
    514       9.7422      0.00000
    515       9.7584      0.00000
    516       9.7759      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8428      0.00000
    520       9.8579      0.00000
    521       9.8625      0.00000
    522       9.8836      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2913      2.00000
      3     -36.2127      2.00000
      4     -36.1534      2.00000
      5     -36.1504      2.00000
      6     -36.1479      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8948      2.00000
     10     -35.8880      2.00000
     11     -35.8586      2.00000
     12     -35.8254      2.00000
     13     -35.7705      2.00000
     14     -35.7587      2.00000
     15     -35.7467      2.00000
     16     -35.7366      2.00000
     17     -35.7244      2.00000
     18     -35.7213      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6518      2.00000
     22     -35.5389      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4312      2.00000
     30     -35.4210      2.00000
     31     -18.7938      2.00000
     32     -18.6551      2.00000
     33     -18.6154      2.00000
     34     -18.3780      2.00000
     35     -18.3616      2.00000
     36     -18.3316      2.00000
     37     -18.2946      2.00000
     38     -18.2687      2.00000
     39     -18.2386      2.00000
     40     -18.2052      2.00000
     41     -18.1118      2.00000
     42     -18.1012      2.00000
     43     -18.0417      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9948      2.00000
     47     -17.9771      2.00000
     48     -17.9079      2.00000
     49     -17.8510      2.00000
     50     -17.6689      2.00000
     51     -17.5791      2.00000
     52     -17.5508      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4824      2.00000
     56     -17.4116      2.00000
     57     -17.3919      2.00000
     58     -17.3727      2.00000
     59     -17.3480      2.00000
     60     -17.3302      2.00000
     61     -17.3143      2.00000
     62     -17.3123      2.00000
     63     -17.2867      2.00000
     64     -17.2384      2.00000
     65     -17.2138      2.00000
     66     -17.2119      2.00000
     67     -17.2050      2.00000
     68     -17.1909      2.00000
     69     -17.1739      2.00000
     70     -17.1733      2.00000
     71     -17.1599      2.00000
     72     -17.1372      2.00000
     73     -17.1256      2.00000
     74     -17.1110      2.00000
     75     -17.0861      2.00000
     76     -17.0726      2.00000
     77     -17.0647      2.00000
     78     -17.0418      2.00000
     79     -17.0368      2.00000
     80     -17.0220      2.00000
     81     -17.0150      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9715      2.00000
     86     -16.9655      2.00000
     87     -16.9546      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8944      2.00000
     95     -16.8847      2.00000
     96     -16.8654      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8292      2.00000
    101     -16.8221      2.00000
    102     -16.8041      2.00000
    103     -16.7934      2.00000
    104     -16.7869      2.00000
    105     -16.7803      2.00000
    106     -16.7747      2.00000
    107     -16.7692      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6974      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6495      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3629      2.00000
    139     -16.3341      2.00000
    140     -15.8891      2.00000
    141     -15.7433      2.00000
    142     -15.7232      2.00000
    143     -15.6807      2.00000
    144     -15.5905      2.00000
    145     -15.5601      2.00000
    146     -15.5508      2.00000
    147     -15.4736      2.00000
    148     -15.4573      2.00000
    149     -15.4115      2.00000
    150     -15.4088      2.00000
    151     -15.3679      2.00000
    152     -15.3613      2.00000
    153     -15.3438      2.00000
    154     -15.3339      2.00000
    155     -15.3206      2.00000
    156     -15.2911      2.00000
    157     -15.2733      2.00000
    158     -15.2408      2.00000
    159     -15.2180      2.00000
    160     -15.2067      2.00000
    161     -15.2007      2.00000
    162     -15.1951      2.00000
    163     -15.1886      2.00000
    164     -15.1752      2.00000
    165     -15.1712      2.00000
    166     -15.1647      2.00000
    167     -15.1617      2.00000
    168     -15.1325      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0687      2.00000
    173     -15.0475      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0072      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9770      2.00000
    180     -14.9577      2.00000
    181     -14.9344      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8898      2.00000
    185     -14.8862      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8270      2.00000
    190     -14.8205      2.00000
    191     -14.7900      2.00000
    192     -14.7663      2.00000
    193     -14.7553      2.00000
    194     -14.7404      2.00000
    195     -14.7245      2.00000
    196     -14.5570      2.00000
    197     -14.5277      2.00000
    198     -14.4521      2.00000
    199      -6.5155      2.00000
    200      -5.4324      2.00000
    201      -5.3319      2.00000
    202      -5.2418      2.00000
    203      -5.0823      2.00000
    204      -5.0785      2.00000
    205      -4.9862      2.00000
    206      -4.9732      2.00000
    207      -4.9656      2.00000
    208      -4.9330      2.00000
    209      -4.8780      2.00000
    210      -4.7987      2.00000
    211      -4.7919      2.00000
    212      -4.7473      2.00000
    213      -4.7062      2.00000
    214      -4.6736      2.00000
    215      -4.6602      2.00000
    216      -4.5999      2.00000
    217      -4.5347      2.00000
    218      -3.6534      2.00000
    219      -3.4361      2.00000
    220      -3.3950      2.00000
    221      -3.2737      2.00000
    222      -3.2391      2.00000
    223      -3.1619      2.00000
    224      -3.1058      2.00000
    225      -3.1018      2.00000
    226      -3.0810      2.00000
    227      -3.0783      2.00000
    228      -3.0126      2.00000
    229      -2.9952      2.00000
    230      -2.9777      2.00000
    231      -2.9569      2.00000
    232      -2.9241      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8276      2.00000
    237      -2.8137      2.00000
    238      -2.7809      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7448      2.00000
    242      -2.7224      2.00000
    243      -2.7135      2.00000
    244      -2.7051      2.00000
    245      -2.6946      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5805      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4161      2.00000
    260      -2.3985      2.00000
    261      -2.3847      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3359      2.00000
    265      -2.2970      2.00000
    266      -2.2824      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2019      2.00000
    270      -2.1833      2.00000
    271      -2.1810      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0788      2.00000
    275      -2.0171      2.00000
    276      -1.9448      2.00000
    277      -1.6226      2.00000
    278      -1.5122      2.00000
    279      -1.2284      2.00000
    280      -1.1331      2.00000
    281      -1.0919      2.00000
    282      -1.0392      2.00000
    283      -0.9776      2.00000
    284      -0.9656      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8698      2.00000
    288      -0.8233      2.00000
    289      -0.8030      2.00000
    290      -0.7882      2.00000
    291      -0.7665      2.00000
    292      -0.7607      2.00000
    293      -0.7223      2.00000
    294      -0.7137      2.00000
    295      -0.6935      2.00000
    296      -0.6819      2.00000
    297      -0.6748      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6240      2.00000
    301      -0.6095      2.00000
    302      -0.5567      2.00000
    303      -0.5504      2.00000
    304      -0.5347      2.00000
    305      -0.5197      2.00000
    306      -0.4910      2.00000
    307      -0.4697      2.00000
    308      -0.4588      2.00000
    309      -0.4477      2.00000
    310      -0.4243      2.00000
    311      -0.3818      2.00000
    312      -0.3804      2.00000
    313      -0.3763      2.00000
    314      -0.3594      2.00000
    315      -0.3486      2.00000
    316      -0.3217      2.00000
    317      -0.3107      2.00000
    318      -0.2966      2.00000
    319      -0.2879      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1653      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1232      2.00000
    332      -0.1115      2.00000
    333      -0.0868      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0052      2.00000
    338       0.0102      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0747      2.00000
    342       0.0813      2.00000
    343       0.0864      2.00000
    344       0.1185      2.00000
    345       0.1587      2.00000
    346       0.1676      2.00000
    347       0.1996      2.00000
    348       0.2129      2.00000
    349       0.2205      2.00000
    350       0.2405      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3007      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3846      2.00000
    357       0.4056      2.00000
    358       0.4231      2.00000
    359       0.4555      2.00000
    360       0.4769      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5511      2.00000
    364       0.5570      2.00000
    365       0.6495      2.00000
    366       0.6531      2.00000
    367       0.6805      2.00000
    368       0.7062      2.00000
    369       0.7231      2.00000
    370       0.8079      2.00000
    371       0.8220      2.00000
    372       0.8698      2.00000
    373       0.9098      2.00000
    374       0.9193      2.00000
    375       0.9543      2.00000
    376       0.9966      2.00000
    377       1.0243      2.00000
    378       1.0465      2.00000
    379       1.0549      2.00000
    380       1.0757      2.00000
    381       1.0881      2.00000
    382       1.1057      2.00000
    383       1.1460      2.00000
    384       1.1714      2.00000
    385       1.1953      2.00000
    386       1.2074      2.00000
    387       1.2232      2.00000
    388       1.2404      2.00000
    389       1.2479      2.00000
    390       1.2561      2.00000
    391       1.2725      2.00000
    392       1.2815      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3390      2.00000
    396       1.3489      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3960      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4296      2.00000
    403       1.4333      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5091      2.00000
    408       1.5138      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5759      2.00000
    413       1.5987      2.00000
    414       1.6092      2.00000
    415       1.6168      2.00000
    416       1.6247      2.00000
    417       1.6460      2.00000
    418       1.6670      2.00000
    419       1.6919      2.00000
    420       1.6992      2.00000
    421       1.7153      2.00000
    422       1.7387      2.00000
    423       1.7667      2.00000
    424       1.7809      2.00000
    425       1.8052      2.00000
    426       1.8228      2.00000
    427       1.8396      2.00000
    428       1.8709      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9917      2.00000
    432       2.0462      2.00000
    433       7.2186      0.00000
    434       7.9372      0.00000
    435       7.9937      0.00000
    436       8.0550      0.00000
    437       8.1252      0.00000
    438       8.1390      0.00000
    439       8.2762      0.00000
    440       8.3355      0.00000
    441       8.4066      0.00000
    442       8.4696      0.00000
    443       8.4837      0.00000
    444       8.5117      0.00000
    445       8.5629      0.00000
    446       8.5977      0.00000
    447       8.6108      0.00000
    448       8.6379      0.00000
    449       8.6655      0.00000
    450       8.6967      0.00000
    451       8.7159      0.00000
    452       8.7380      0.00000
    453       8.7715      0.00000
    454       8.7955      0.00000
    455       8.8252      0.00000
    456       8.8435      0.00000
    457       8.8532      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9410      0.00000
    461       8.9583      0.00000
    462       8.9718      0.00000
    463       8.9957      0.00000
    464       9.0158      0.00000
    465       9.0298      0.00000
    466       9.0454      0.00000
    467       9.0545      0.00000
    468       9.0992      0.00000
    469       9.1157      0.00000
    470       9.1411      0.00000
    471       9.1539      0.00000
    472       9.1647      0.00000
    473       9.1858      0.00000
    474       9.2001      0.00000
    475       9.2137      0.00000
    476       9.2246      0.00000
    477       9.2374      0.00000
    478       9.2419      0.00000
    479       9.2574      0.00000
    480       9.2649      0.00000
    481       9.2944      0.00000
    482       9.3126      0.00000
    483       9.3361      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3675      0.00000
    487       9.3760      0.00000
    488       9.3860      0.00000
    489       9.4035      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4379      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4899      0.00000
    496       9.5214      0.00000
    497       9.5377      0.00000
    498       9.5518      0.00000
    499       9.5669      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5977      0.00000
    503       9.6035      0.00000
    504       9.6142      0.00000
    505       9.6257      0.00000
    506       9.6487      0.00000
    507       9.6593      0.00000
    508       9.6622      0.00000
    509       9.6848      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7644      0.00000
    516       9.7802      0.00000
    517       9.7949      0.00000
    518       9.8072      0.00000
    519       9.8254      0.00000
    520       9.8521      0.00000
    521       9.8628      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.59415-16752.75185-15824.11049     3.82534     2.68827   -51.21662
  Hartree  5565.82733  5665.81799  6098.36551     3.62392     3.32424   -26.20469
  E(xc)   -4054.10338 -4053.41417 -4049.05065     0.14136    -0.23898    -0.09863
  Local   -1894.16716 -2178.23669 -3464.49755    -3.97450   -10.86727    72.64574
  n-local -2183.79420 -2182.86808 -2200.13783     0.08370     1.10781    -0.90259
  augment  1164.28217  1163.48520  1164.38071    -0.25875     0.13195     0.46588
  Kinetic 15142.21788 15124.36055 15062.26831    -5.66622     2.46394     5.20182
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42801   -49.70356   -48.87850    -2.22516    -1.39005    -0.10909
  in kB     -47.35645   -48.60377   -47.79697    -2.17592    -1.35929    -0.10667
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   0.202E-04 -.649E-04 -.238E-03
   0.977E+02 0.577E+01 0.984E+02   -.117E+03 0.269E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   -.534E-04 -.174E-03 0.605E-03
   0.107E+03 0.727E+01 0.916E+02   -.125E+03 0.304E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.865E-05 0.197E-03 -.416E-03
   -.890E+02 0.376E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.125E-03 -.287E-03 0.517E-03
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.881E+01 -.272E+02   0.563E-04 0.117E-03 -.456E-03
   -.905E+02 -.560E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   -.249E-04 0.474E-04 0.240E-04
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.967E+00 0.200E+02 0.265E+02   -.127E-04 0.393E-04 -.274E-03
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   0.162E-03 0.159E-03 0.629E-03
   -.656E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.829E+00 0.201E+02 0.250E+02   -.898E-04 -.668E-04 -.355E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.267E+02   0.271E-03 0.400E-04 0.528E-03
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.355E+01 -.207E+02 -.274E+02   -.355E-04 0.394E-04 -.459E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.293E+00 -.197E+02 -.275E+02   -.418E-04 -.117E-03 -.103E-05
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   -.679E-04 -.680E-04 -.225E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   -.170E-03 0.167E-03 0.616E-03
   -.438E+02 -.917E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.782E+01 0.267E+02   0.121E-03 -.123E-03 -.412E-03
   0.417E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.760E+01 -.270E+02   -.146E-03 0.246E-03 0.537E-03
   0.561E+02 0.715E+02 -.968E+02   -.739E+02 -.775E+02 0.126E+03   0.178E+02 0.601E+01 -.292E+02   0.443E-05 -.849E-04 -.299E-03
   0.411E+02 0.754E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.826E+01 -.279E+02   0.326E-04 -.467E-07 -.293E-05
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.821E-04 -.266E-03 -.168E-03
   -.995E+02 -.155E+01 0.998E+02   0.115E+03 -.796E+01 -.129E+03   -.160E+02 0.951E+01 0.288E+02   -.984E-04 -.305E-04 -.368E-03
   -.908E+02 -.191E+01 0.104E+03   0.107E+03 -.769E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   0.181E-05 0.193E-03 0.488E-03
   0.854E+02 0.116E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.790E-04 -.246E-03 -.434E-03
   0.913E+02 0.203E+01 -.921E+02   -.106E+03 0.857E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.204E-04 -.308E-04 0.395E-04
   0.841E+02 0.702E+01 -.101E+03   -.100E+03 0.279E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.451E-04 0.200E-03 0.372E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.117E+00 -.199E+02 0.272E+02   0.201E-03 0.450E-04 -.165E-03
   0.577E+02 -.835E+02 0.997E+02   -.578E+02 0.103E+03 -.128E+03   0.356E-01 -.196E+02 0.283E+02   0.162E-03 -.282E-04 -.418E-03
   0.500E+02 -.791E+02 0.103E+03   -.497E+02 0.987E+02 -.129E+03   -.284E+00 -.196E+02 0.265E+02   -.122E-03 -.956E-04 0.506E-03
   -.445E+02 0.753E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   0.179E-03 0.131E-04 -.442E-03
   -.530E+02 0.814E+02 -.838E+02   0.502E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   0.554E-04 0.140E-03 0.607E-04
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.845E+00 0.201E+02 -.280E+02   -.166E-03 -.850E-04 0.372E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.154E-03 0.193E-03 -.925E-04
   0.535E+02 0.646E+02 0.110E+03   -.688E+02 -.742E+02 -.136E+03   0.153E+02 0.961E+01 0.259E+02   0.100E-03 0.259E-03 -.440E-03
   0.476E+02 0.822E+02 0.979E+02   -.650E+02 -.929E+02 -.123E+03   0.174E+02 0.107E+02 0.256E+02   0.860E-04 -.152E-03 0.501E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   -.123E-03 0.131E-03 -.451E-03
   -.501E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   -.102E-03 -.549E-05 -.920E-05
   -.426E+02 -.855E+02 -.981E+02   0.601E+02 0.976E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.169E-03 -.124E-04 0.392E-03
   -.638E+02 -.239E+02 -.237E+01   0.896E+02 0.431E+02 0.284E+01   -.258E+02 -.192E+02 -.469E+00   0.823E-05 0.564E-04 -.328E-03
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.455E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.723E-04 0.115E-03 0.293E-03
   -.619E+02 -.251E+02 -.138E+01   0.878E+02 0.442E+02 0.210E+01   -.260E+02 -.192E+02 -.716E+00   -.344E-04 -.100E-03 0.419E-04
   0.619E+02 0.240E+02 0.238E+01   -.877E+02 -.430E+02 -.297E+01   0.258E+02 0.190E+02 0.588E+00   0.104E-03 0.150E-03 0.224E-03
   0.743E+02 0.183E+02 0.436E+00   -.977E+02 -.403E+02 -.890E+00   0.234E+02 0.220E+02 0.454E+00   0.370E-04 -.186E-03 -.457E-03
   0.657E+02 0.227E+02 0.454E+01   -.914E+02 -.417E+02 -.478E+01   0.257E+02 0.190E+02 0.237E+00   -.966E-06 -.685E-04 0.220E-03
   0.524E+02 -.420E+02 -.187E+01   -.819E+02 0.547E+02 0.205E+01   0.295E+02 -.127E+02 -.185E+00   -.395E-04 -.214E-04 -.322E-03
   0.537E+02 -.369E+02 -.500E+01   -.832E+02 0.504E+02 0.483E+01   0.295E+02 -.134E+02 0.172E+00   -.128E-03 -.490E-04 0.289E-03
   0.507E+02 -.523E+02 -.134E+00   -.799E+02 0.652E+02 0.799E+00   0.293E+02 -.128E+02 -.665E+00   0.253E-04 0.282E-04 0.105E-04
   -.525E+02 0.451E+02 0.111E+01   0.819E+02 -.578E+02 -.134E+01   -.294E+02 0.127E+02 0.232E+00   -.207E-03 0.522E-04 0.248E-03
   -.579E+02 0.250E+02 0.773E+01   0.885E+02 -.368E+02 -.844E+01   -.306E+02 0.118E+02 0.714E+00   0.192E-03 -.265E-04 -.499E-03
   -.526E+02 0.415E+02 0.357E+01   0.820E+02 -.544E+02 -.359E+01   -.294E+02 0.128E+02 0.168E-01   0.386E-04 -.142E-04 0.248E-03
   0.113E+02 0.667E+02 0.443E+01   -.761E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.410E+00   0.113E-04 -.723E-04 -.303E-03
   0.126E+02 0.709E+02 0.464E+01   -.847E+01 -.103E+03 -.552E+01   -.417E+01 0.317E+02 0.874E+00   0.441E-04 -.117E-03 0.309E-03
   0.916E+01 0.709E+02 0.128E+02   -.554E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.776E+00   -.335E-04 0.482E-04 -.332E-04
   -.982E+01 -.688E+02 -.656E+01   0.633E+01 0.101E+03 0.719E+01   0.349E+01 -.320E+02 -.633E+00   0.267E-04 -.174E-03 0.224E-03
   0.158E+02 -.550E+02 -.571E+01   -.234E+02 0.861E+02 0.598E+01   0.758E+01 -.312E+02 -.277E+00   -.390E-04 0.124E-03 -.428E-03
   -.115E+02 -.658E+02 -.442E+01   0.781E+01 0.975E+02 0.529E+01   0.370E+01 -.318E+02 -.870E+00   0.167E-04 0.222E-04 0.238E-03
   -.860E+02 0.132E+02 0.662E+01   0.115E+03 0.156E+01 -.781E+01   -.285E+02 -.148E+02 0.119E+01   -.233E-04 -.174E-03 -.590E-03
   -.846E+02 0.911E+01 0.163E+02   0.113E+03 0.615E+01 -.192E+02   -.283E+02 -.153E+02 0.286E+01   -.656E-05 -.187E-03 0.567E-03
   -.878E+02 0.176E+02 0.751E+01   0.116E+03 -.276E+01 -.841E+01   -.285E+02 -.148E+02 0.897E+00   0.106E-03 0.279E-03 0.618E-05
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   0.962E-05 -.379E-03 0.251E-03
   0.678E+02 0.102E+02 -.221E+02   -.941E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   -.100E-03 0.384E-04 -.685E-03
   0.854E+02 -.123E+02 0.187E+00   -.114E+03 -.252E+01 0.247E-02   0.285E+02 0.148E+02 -.188E+00   0.260E-04 0.141E-03 0.408E-03
   0.316E+02 -.811E+02 0.500E+01   -.586E+02 0.984E+02 -.604E+01   0.270E+02 -.172E+02 0.104E+01   0.125E-03 0.512E-04 -.581E-03
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.886E+01   0.272E+02 -.174E+02 0.226E+01   0.292E-03 0.626E-04 0.526E-03
   0.327E+02 -.867E+02 0.432E+01   -.600E+02 0.104E+03 -.495E+01   0.273E+02 -.174E+02 0.628E+00   -.175E-03 -.162E-03 0.479E-04
   -.330E+02 0.817E+02 -.261E+01   0.601E+02 -.991E+02 0.223E+01   -.271E+02 0.174E+02 0.378E+00   0.293E-03 0.192E-03 0.251E-03
   -.566E+02 0.515E+02 -.154E+01   0.849E+02 -.649E+02 0.253E+01   -.283E+02 0.134E+02 -.986E+00   0.403E-05 -.649E-04 -.701E-03
   -.324E+02 0.801E+02 0.984E+00   0.595E+02 -.974E+02 -.935E+00   -.271E+02 0.172E+02 -.491E-01   -.195E-03 -.864E-04 0.395E-03
   0.546E+02 0.675E+02 -.363E+01   -.560E+02 -.995E+02 0.386E+01   0.140E+01 0.320E+02 -.227E+00   -.119E-03 0.105E-03 -.563E-03
   0.630E+02 0.684E+02 -.810E+01   -.652E+02 -.100E+03 0.810E+01   0.214E+01 0.321E+02 0.558E-03   -.210E-03 0.134E-03 0.521E-03
   0.517E+02 0.638E+02 -.138E+02   -.529E+02 -.958E+02 0.163E+02   0.121E+01 0.319E+02 -.249E+01   0.219E-03 -.167E-03 0.131E-03
   -.522E+02 -.672E+02 0.880E+01   0.535E+02 0.992E+02 -.108E+02   -.133E+01 -.320E+02 0.203E+01   -.317E-03 0.117E-03 0.252E-03
   -.403E+02 -.662E+02 0.278E+02   0.406E+02 0.982E+02 -.339E+02   -.321E+00 -.320E+02 0.602E+01   0.322E-04 0.107E-03 -.743E-03
   -.547E+02 -.686E+02 0.119E+02   0.561E+02 0.101E+03 -.135E+02   -.143E+01 -.321E+02 0.155E+01   0.117E-03 -.134E-03 0.394E-03
   0.517E-03 0.995E-01 0.308E+02   0.165E+00 0.433E+00 -.637E+02   -.167E+00 -.534E+00 0.329E+02   -.198E-04 -.325E-04 -.288E-03
   -.204E+01 -.193E+00 0.197E+02   0.337E+01 0.350E+01 -.527E+02   -.134E+01 -.330E+01 0.330E+02   0.299E-04 0.149E-04 0.599E-03
   0.238E+01 0.248E+01 0.513E+02   -.214E+01 -.162E+01 -.842E+02   -.240E+00 -.863E+00 0.329E+02   -.109E-04 0.492E-04 0.187E-03
   -.396E+00 0.287E+00 0.276E+02   0.717E+00 0.371E+00 -.605E+02   -.321E+00 -.658E+00 0.329E+02   0.147E-04 -.253E-04 0.379E-03
   0.391E+02 0.892E+02 0.247E+01   -.494E+02 -.118E+03 -.249E+02   0.103E+02 0.283E+02 0.225E+02   -.175E-04 0.604E-04 0.188E-03
   0.482E+00 -.153E+00 0.354E+02   -.327E+00 0.876E+00 -.683E+02   -.156E+00 -.724E+00 0.329E+02   -.459E-04 -.174E-05 0.298E-03
   0.107E+03 0.471E+02 0.400E+01   -.105E+03 -.479E+02 -.390E+01   -.192E+01 0.805E+00 -.105E+00   -.166E-03 0.275E-04 -.649E-03
   0.101E+03 0.344E+02 -.284E+02   -.989E+02 -.354E+02 0.270E+02   -.185E+01 0.101E+01 0.142E+01   -.729E-04 0.376E-03 0.776E-03
   0.115E+03 0.553E+02 0.196E+02   -.113E+03 -.560E+02 -.187E+02   -.185E+01 0.697E+00 -.882E+00   0.142E-03 -.168E-03 0.751E-04
   -.108E+03 -.481E+02 -.486E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.753E+00 0.436E+00   -.270E-03 0.244E-03 0.363E-03
   -.124E+03 -.808E+02 -.895E+01   0.120E+03 0.796E+02 0.883E+01   0.318E+01 0.121E+01 0.119E+00   -.617E-04 -.902E-04 -.842E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.807E+00 -.554E+00   0.865E-04 -.171E-03 0.436E-03
   -.961E+02 0.689E+02 0.457E+01   0.957E+02 -.669E+02 -.454E+01   0.333E+00 -.207E+01 -.275E-01   -.715E-04 -.210E-03 -.720E-03
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.136E+02   0.282E+00 -.188E+01 0.865E+00   -.755E-04 -.256E-03 0.594E-03
   -.977E+02 0.770E+02 0.261E+02   0.975E+02 -.749E+02 -.254E+02   0.146E+00 -.204E+01 -.705E+00   0.168E-03 0.341E-03 0.514E-04
   0.922E+02 -.699E+02 -.266E+01   -.919E+02 0.678E+02 0.244E+01   -.302E+00 0.212E+01 0.216E+00   -.810E-04 -.469E-03 0.363E-03
   0.108E+03 -.376E+02 -.300E+01   -.106E+03 0.358E+02 0.325E+01   -.220E+01 0.182E+01 -.249E+00   0.907E-04 0.230E-03 -.825E-03
   0.956E+02 -.694E+02 0.139E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.213E+01 -.594E+00   0.149E-04 0.151E-03 0.481E-03
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.592E+01   0.162E+01 0.135E+01 -.142E+00   0.129E-03 -.123E-04 -.623E-03
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.142E+02   0.145E+01 0.144E+01 0.572E+00   0.317E-03 0.662E-04 0.642E-03
   -.645E+01 -.118E+03 0.350E+02   0.486E+01 0.117E+03 -.339E+02   0.160E+01 0.122E+01 -.105E+01   -.200E-03 0.246E-04 0.211E-05
   0.128E+02 0.113E+03 -.475E+01   -.112E+02 -.112E+03 0.436E+01   -.164E+01 -.129E+01 0.385E+00   0.402E-03 0.174E-03 0.358E-03
   -.586E+02 0.105E+03 -.748E+01   0.573E+02 -.103E+03 0.729E+01   0.130E+01 -.252E+01 0.188E+00   -.274E-03 0.172E-03 -.760E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.444E+00   -.225E-03 -.783E-04 0.491E-03
   0.682E+01 0.550E+01 -.713E+02   -.663E+01 -.540E+01 0.708E+02   -.197E+00 -.109E+00 0.549E+00   -.138E-04 0.888E-06 0.977E-03
   -.413E+01 -.188E+02 -.292E+02   0.389E+01 0.183E+02 0.302E+02   0.243E+00 0.531E+00 -.992E+00   0.138E-04 -.141E-04 -.989E-03
   0.278E+01 -.167E+01 -.448E+02   -.274E+01 0.161E+01 0.453E+02   -.428E-01 0.541E-01 -.446E+00   -.130E-04 -.925E-04 0.530E-04
   -.322E+00 0.705E+01 0.363E+02   0.432E+00 -.690E+01 -.371E+02   -.109E+00 -.141E+00 0.839E+00   0.665E-04 0.602E-04 0.124E-02
   0.321E+00 -.292E+01 0.635E+02   -.701E+00 0.313E+01 -.627E+02   0.379E+00 -.210E+00 -.828E+00   -.625E-05 -.660E-04 -.750E-03
   -.238E+01 -.371E+00 0.585E+02   0.233E+01 0.382E+00 -.584E+02   0.449E-01 -.114E-01 -.158E+00   0.272E-04 0.251E-04 -.466E-03
   0.337E+01 -.126E+01 -.599E+02   -.330E+01 0.122E+01 0.597E+02   -.769E-01 0.401E-01 0.160E+00   -.250E-04 -.231E-04 -.752E-03
   0.122E+02 -.146E+02 -.617E+02   -.124E+02 0.144E+02 0.609E+02   0.186E+00 0.168E+00 0.716E+00   0.102E-05 -.320E-04 0.697E-04
   0.433E+01 -.447E+01 -.382E+02   -.431E+01 0.443E+01 0.390E+02   -.254E-01 0.322E-01 -.823E+00   0.118E-03 -.133E-03 0.692E-03
   -.297E+01 0.356E+01 0.444E+02   0.295E+01 -.351E+01 -.448E+02   0.245E-01 -.481E-01 0.435E+00   -.119E-04 -.190E-04 -.287E-03
   -.885E+00 0.219E+02 0.327E+02   0.119E+01 -.218E+02 -.336E+02   -.304E+00 -.686E-01 0.890E+00   -.304E-04 -.728E-04 -.551E-03
   -.567E+01 -.203E+01 0.689E+02   0.550E+01 0.201E+01 -.683E+02   0.160E+00 0.171E-01 -.542E+00   -.106E-03 0.654E-04 0.768E-03
   0.998E+01 0.415E+02 0.219E+01   -.110E+02 -.408E+02 -.201E+01   0.101E+01 -.746E+00 -.176E+00   -.193E-04 -.283E-03 -.492E-03
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.453E+01   0.953E+00 -.675E+00 0.148E+00   0.790E-04 -.325E-03 0.494E-03
   0.839E+01 0.454E+02 0.366E+01   -.933E+01 -.447E+02 -.312E+01   0.943E+00 -.759E+00 -.538E+00   -.138E-04 0.361E-03 -.753E-04
   -.791E+01 -.424E+02 -.107E+01   0.889E+01 0.416E+02 0.888E+00   -.981E+00 0.812E+00 0.182E+00   -.239E-04 -.595E-03 0.221E-03
   -.170E+02 -.295E+02 -.696E+01   0.188E+02 0.285E+02 0.677E+01   -.182E+01 0.100E+01 0.190E+00   -.778E-04 0.243E-03 -.559E-03
   -.103E+02 -.405E+02 0.228E+01   0.114E+02 0.397E+02 -.188E+01   -.104E+01 0.794E+00 -.395E+00   -.199E-04 0.208E-03 0.368E-03
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.154E+01   0.151E+00 0.124E+01 -.955E-01   0.806E-04 0.446E-04 -.553E-03
   -.437E+02 -.176E+02 0.192E+01   0.434E+02 0.162E+02 -.242E+01   0.331E+00 0.134E+01 0.501E+00   0.201E-03 0.350E-03 0.380E-03
   -.439E+02 -.123E+02 0.723E+00   0.436E+02 0.112E+02 -.145E+00   0.262E+00 0.102E+01 -.578E+00   -.173E-03 -.265E-03 0.656E-04
   0.398E+02 0.132E+02 -.596E+00   -.396E+02 -.119E+02 0.621E+00   -.192E+00 -.128E+01 -.249E-01   0.381E-03 0.269E-03 0.213E-03
   0.452E+02 -.454E+01 -.160E+01   -.453E+02 0.660E+01 0.173E+01   0.101E+00 -.206E+01 -.132E+00   0.109E-03 -.151E-03 -.621E-03
   0.413E+02 0.130E+02 0.253E+01   -.411E+02 -.117E+02 -.211E+01   -.198E+00 -.135E+01 -.414E+00   -.179E-03 -.209E-03 0.281E-03
   0.311E+02 -.287E+02 -.795E-02   -.300E+02 0.293E+02 0.188E+00   -.113E+01 -.524E+00 -.180E+00   -.208E-03 0.663E-05 -.494E-03
   0.321E+02 -.293E+02 -.580E+01   -.312E+02 0.297E+02 0.547E+01   -.839E+00 -.406E+00 0.330E+00   -.316E-03 0.138E-03 0.412E-03
   0.286E+02 -.355E+02 0.208E+01   -.274E+02 0.361E+02 -.136E+01   -.115E+01 -.541E+00 -.720E+00   0.335E-03 -.582E-04 0.838E-04
   -.302E+02 0.280E+02 0.122E+01   0.291E+02 -.286E+02 -.140E+01   0.118E+01 0.536E+00 0.179E+00   -.471E-03 0.236E-03 0.260E-03
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.107E+02   0.938E-01 0.493E-01 -.223E+01   0.231E-03 0.462E-04 -.710E-03
   -.319E+02 0.277E+02 0.354E+01   0.307E+02 -.281E+02 -.315E+01   0.120E+01 0.446E+00 -.386E+00   0.169E-03 -.171E-03 0.332E-03
   0.570E+00 0.125E+01 -.748E+02   -.648E+00 -.139E+01 0.827E+02   0.777E-01 0.134E+00 -.786E+01   0.148E-05 -.271E-05 0.388E-04
   0.164E+01 -.736E+00 -.772E+02   -.138E+01 0.191E+01 0.853E+02   -.257E+00 -.117E+01 -.802E+01   -.115E-05 0.519E-05 -.521E-04
   0.211E+00 0.105E+01 -.749E+02   -.240E+00 -.121E+01 0.828E+02   0.276E-01 0.152E+00 -.785E+01   -.677E-05 0.544E-05 0.261E-04
   0.278E+00 0.926E+00 -.751E+02   -.317E+00 -.104E+01 0.830E+02   0.371E-01 0.113E+00 -.785E+01   0.329E-05 -.187E-05 -.603E-04
   -.782E+01 -.117E+02 0.229E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   0.227E-04 0.587E-04 -.811E-04
   0.652E+00 0.199E+01 -.739E+02   -.707E+00 -.225E+01 0.817E+02   0.571E-01 0.257E+00 -.783E+01   -.701E-05 0.766E-05 -.425E-04
   0.272E+01 0.723E+01 -.754E+02   -.305E+01 -.800E+01 0.833E+02   0.331E+00 0.781E+00 -.786E+01   0.721E-05 0.319E-05 -.725E-04
 -----------------------------------------------------------------------------------------------
   -.711E+01 -.148E+02 -.142E+03   -.426E-12 0.711E-14 -.497E-12   0.712E+01 0.148E+02 0.142E+03   0.101E-03 -.353E-04 0.871E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82668      0.69196      0.43174        -0.003095     -0.002883      0.000528
      2.75334      0.65053      7.37298         0.000928      0.001495     -0.000400
      2.82885      0.68573     14.24518         0.001146      0.002803     -0.001022
      1.89342      7.52654      6.37990        -0.000233      0.000083     -0.000360
      2.09944      7.58105     13.25251        -0.002614     -0.001268      0.000932
      1.90615      7.54279     20.20642         0.000238     -0.002343     -0.000581
      7.56547      2.11650      0.44702        -0.000198     -0.001480      0.000476
      7.64417      2.09445      7.38179        -0.002055      0.001564     -0.001397
      7.50596      2.13309     14.28500         0.003218      0.000115      0.000053
     -2.70479      6.12319      6.36461        -0.000964      0.000291     -0.000414
     -2.90603      6.21469     13.21676         0.000325      0.000001     -0.000379
     -2.73670      6.13243     20.18927        -0.001813     -0.001637     -0.001367
      3.94268      5.43744      0.41178        -0.001076     -0.003900     -0.000944
      3.93515      5.38770      7.32691         0.000647      0.002911      0.000233
      3.91393      5.31289     14.17610        -0.000766     -0.002851     -0.002293
      0.83025      2.92619      6.40953         0.000158     -0.000928      0.000212
      0.83946      2.92901     13.41379         0.005954      0.008764      0.005027
      0.83448      2.91324     20.23492        -0.000009      0.002122      0.001321
      1.91777      7.59910      3.88199        -0.000883     -0.001269     -0.000641
      1.93921      7.55390     10.76941         0.000942      0.002008      0.000347
      1.90080      7.57974     17.70363        -0.002930     -0.001331     -0.000368
      2.92901      0.72432      2.93303        -0.000347     -0.001863     -0.000115
      3.00391      0.71860      9.87111        -0.000446      0.001043     -0.000345
      2.91555      0.67589     16.74721         0.001510      0.000218     -0.000382
     -2.72997      6.15102      3.86351        -0.001428     -0.000723     -0.000620
     -2.74814      6.16493     10.73932         0.000102      0.001186     -0.000330
     -2.73233      6.14649     17.68695         0.001913     -0.000922     -0.001010
      7.45065      2.15810      2.94530        -0.001400     -0.001237      0.000186
      7.37040      2.16127      9.86473         0.000874     -0.000334     -0.001284
      7.44007      2.14544     16.78316        -0.000036     -0.000901      0.000266
      0.82537      2.73613      3.91229        -0.000370      0.000936      0.000064
      0.76464      2.43390     10.98256         0.000364     -0.001486      0.006296
      0.81333      2.77073     17.74040        -0.000162     -0.006445      0.002373
      3.96072      5.43712      2.91410        -0.000855     -0.001018     -0.001038
      3.96753      5.38451      9.83402         0.000820      0.002881     -0.000186
      3.95813      5.51594     16.68467         0.001410      0.008018     -0.002706
     -0.84433      4.03084      1.70333        -0.001252     -0.001319      0.000513
     -0.82002      3.99944      8.68915         0.000991     -0.000408     -0.000657
     -0.87059      4.02699     15.54067         0.001018      0.000598      0.001728
      5.62529      4.25139      5.10263        -0.000453     -0.000909     -0.000004
      5.69974      4.16488     11.98529         0.003660     -0.001843     -0.000582
      5.61211      4.24984     18.92245        -0.001014     -0.000269     -0.002758
      1.71232      5.52866      1.67683        -0.000466     -0.002023     -0.000505
      1.71379      5.53494      8.59743         0.000734      0.001420     -0.000199
      1.70933      5.51002     15.47641         0.000200      0.001213      0.000149
      3.06335      2.74276      5.14253        -0.000168     -0.000561     -0.000126
      3.05211      2.66504     12.08281         0.002893      0.002623     -0.000584
      3.06357      2.73844     18.95522        -0.000376     -0.001711      0.000977
     -0.86023      6.99571      1.65403        -0.000726     -0.001827     -0.000366
     -0.83376      6.99562      8.55753        -0.000793      0.000547     -0.000499
     -0.87830      6.96040     15.43979        -0.000620      0.000379     -0.002300
      5.65935      1.28773      5.16778        -0.001813     -0.001297     -0.000993
      5.66007      1.24452     12.06646         0.000639      0.001340      0.000754
      5.64047      1.27333     18.98149         0.000289     -0.001464      0.001284
      5.03053      1.03386      1.61025        -0.001764     -0.001643     -0.001736
      5.01799      1.04671      8.44492         0.000564      0.000130      0.000697
      5.02663      0.99669     15.42783         0.001646      0.000062     -0.001147
     -0.25191      7.25511      5.12205        -0.000539     -0.001583     -0.000259
     -0.12973      7.17692     12.13726        -0.001566      0.001677     -0.001920
     -0.25065      7.23630     18.95583        -0.001012     -0.000648      0.001892
      6.15009      3.84060      1.62650        -0.000803     -0.001643     -0.000277
      6.16753      3.84139      8.48207         0.000828      0.001183      0.000665
      6.12531      3.84793     15.48516         0.000766     -0.000146     -0.000357
     -1.36587      4.42830      5.09935        -0.000280     -0.000271     -0.000102
     -1.35976      4.55494     12.07202         0.002351      0.001831     -0.000853
     -1.37746      4.43433     18.93392        -0.000982     -0.001487     -0.000294
      3.15756      3.40789      1.67448        -0.000853     -0.001833      0.001053
      3.10618      3.38062      8.60704         0.001739      0.002279     -0.000063
      3.16042      3.39101     15.58056         0.001808      0.001998      0.005771
      1.61653      4.86002      5.04150         0.000366     -0.000176      0.001161
      1.58210      4.72697     11.83348         0.001575      0.002375     -0.004443
      1.62868      4.86507     18.88098        -0.000556     -0.002255     -0.004223
      0.00409      0.00429      1.90377        -0.001429     -0.001717     -0.000256
      4.75487      8.24207      8.79780         0.001350      0.002956     -0.000418
      4.77627      8.28459     15.70793         0.001968      0.001248     -0.007607
     -0.00336     -0.00987      5.36683        -0.000397      0.000257     -0.001677
      9.64089      0.25501     12.09253        -0.002060      0.001112      0.010809
     -0.00025      0.00275     19.17028        -0.001138     -0.002036      0.001544
      1.19838      2.07244      1.67201        -0.001000     -0.001633      0.000487
      1.14992      2.03823      8.53278         0.001718      0.001807      0.001495
      1.21308      2.06186     15.58289         0.001623      0.002081      0.000397
      3.57372      6.19405      5.08593         0.000182     -0.000182     -0.000589
      3.54577      6.07213     12.00005         0.000389      0.003042     -0.000209
      3.58370      6.19783     18.94328        -0.000742     -0.001404     -0.000833
      7.16311      0.00231      1.66125        -0.001241     -0.001317     -0.000205
      7.14123     -0.00800      8.51957         0.001032      0.000606     -0.000501
      7.16934     -0.00565     15.53089         0.000647     -0.000577     -0.000257
      2.38377      0.00106      5.09150        -0.000062     -0.000504     -0.000037
      2.64361     -0.02302     12.03396        -0.001577      0.001296     -0.000199
      2.39298     -0.00442     18.96297        -0.001399     -0.000740     -0.000307
     -3.57997      6.20277      1.64875        -0.000774     -0.001344     -0.000647
     -3.58527      6.19074      8.49749         0.000205      0.001753     -0.000069
      5.97219      6.21110     15.50176         0.002117     -0.000241     -0.001412
     -1.19877      2.06181      5.10337        -0.000212      0.000145     -0.000396
      7.93632      2.29756     12.06119        -0.002503      0.001984     -0.000807
     -1.19634      2.07339     18.98028        -0.000211     -0.001740      0.000287
      0.02186      5.48369      6.82268         0.000222      0.000026     -0.000150
      0.05286      5.40075     13.81955         0.002175      0.001051     -0.000499
      0.01533      5.48922     20.69137        -0.000323     -0.003137     -0.000403
      4.74964      2.81738      6.79063         0.000823     -0.000600     -0.000195
      4.72627      2.78402     13.80712        -0.000723      0.002144      0.000472
      4.76229      2.78446     20.66876        -0.000793      0.000022     -0.000054
      4.79290      2.73196      3.38385        -0.000779     -0.001760     -0.000113
      4.75709      2.70571     10.24875         0.000809      0.000971     -0.000034
      4.79884      2.70008     17.26593         0.001449     -0.003494      0.000176
     -0.01587      5.55275      3.36475        -0.000106     -0.001553     -0.000145
     -0.01218      5.60465     10.25811         0.000257      0.001570     -0.000566
     -0.02088      5.54269     17.23383        -0.001402      0.002384     -0.000377
      3.67709      0.25434      1.65606        -0.001587     -0.002171     -0.000560
      3.67854      0.24971      8.54765         0.000096      0.001098     -0.000235
      3.67088      0.22180     15.47268         0.000599      0.000716     -0.001655
      1.10639      8.02617      5.13467        -0.000985     -0.000701     -0.000701
      1.20121      7.99515     12.06015        -0.000312      0.001352     -0.000060
      1.10388      8.01471     18.96811        -0.000942     -0.001729      0.000725
      7.50142      3.05836      1.68052        -0.001185     -0.001471      0.000084
      7.50673      3.05005      8.59053        -0.000229      0.000737     -0.001444
      7.47251      3.06178     15.53592         0.001638     -0.000086      0.000415
     -2.71443      5.21651      5.10328        -0.001212     -0.000571     -0.000425
     -2.75608      5.26820     12.00366         0.002143      0.000555     -0.000422
     -2.72880      5.21884     18.93760        -0.000368     -0.001046     -0.001424
      3.15789      4.97055      1.67096        -0.000854     -0.002355     -0.000428
      3.14382      4.94337      8.58720         0.001312      0.002235      0.000036
      3.15534      4.95069     15.49205         0.000639      0.001998      0.000271
      1.61666      3.29980      5.11953         0.000356     -0.000586      0.000413
      1.59651      3.19241     12.09157         0.001419      0.002649      0.000031
      1.62105      3.30517     18.95715        -0.000484     -0.001985     -0.000077
     -4.78924      8.24496      6.34455         0.000178      0.001010     -0.000828
      0.12907      0.42058     13.05846        -0.002996      0.000185      0.011062
     -0.00397     -0.01693     20.14913        -0.001657     -0.003509      0.001380
     -0.00068     -0.01035      2.88205        -0.001416     -0.002637      0.000110
      0.41636      1.13817     11.60532        -0.001001      0.001686      0.010966
      4.76886      8.25263     16.68739         0.001591     -0.000353     -0.006487
      4.71394      8.14484      9.76771         0.002264      0.006542      0.001015
 -----------------------------------------------------------------------------------
    total drift:                                0.004529     -0.009730      0.001220


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75396107 eV

  energy  without entropy=     -941.75396107  energy(sigma->0) =     -941.75396107
 
 d Force = 0.2512999E-04[ 0.185E-04, 0.318E-04]  d Energy = 0.2557307E-04-0.443E-06
 d Force =-0.3058534E-01[-0.306E-01,-0.306E-01]  d Ewald  =-0.3058509E-01-0.250E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42801     -2.22516     -0.10909
     -2.22516    -49.70356     -1.39005
     -0.10909     -1.39005    -48.87850
  FORCES: max atom, RMS     0.011727    0.003376
  FORCE total and by dimension    0.038929    0.011062
  Stress total and by dimension   84.962435   49.703561
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.731E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.2182
 eigenvalue spectrum of G is  0.2182


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61484.90 KBytes
  max/ min on nodes  :       5769.28       4783.66

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.93: real time    6.96


----------------------------------------- Iteration  125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.54: real time    1.54
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.65: real time    1.66

 eigenvalue-minimisations  :  4248
 total energy-change (2. order) :-0.4398196E-04  (-0.1291021E-02)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737209 magnetization 

 Broyden mixing:
  rms(total) = 0.22939E-02    rms(broyden)= 0.22759E-02
  rms(prec ) = 0.23363E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00861053
  -Hartree energ DENC   =    -17329.99956136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10892278
  PAW double counting   =    101793.02762130  -101789.24437211
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70640578
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75400522 eV

  energy without entropy =     -941.75400522  energy(sigma->0) =     -941.75400522


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4168
 total energy-change (2. order) :-0.2989349E-04  (-0.3364682E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737218 magnetization 

 Broyden mixing:
  rms(total) = 0.10885E-02    rms(broyden)= 0.10840E-02
  rms(prec ) = 0.11361E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9297
  0.9297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00861053
  -Hartree energ DENC   =    -17329.99595447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10863401
  PAW double counting   =    101792.88184386  -101789.09859812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70975035
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75403512 eV

  energy without entropy =     -941.75403512  energy(sigma->0) =     -941.75403512


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.16

 eigenvalue-minimisations  :  4134
 total energy-change (2. order) : 0.2292130E-05  (-0.9829627E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737146 magnetization 

 Broyden mixing:
  rms(total) = 0.69561E-03    rms(broyden)= 0.69514E-03
  rms(prec ) = 0.72894E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6568
  1.0380  2.2756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00861053
  -Hartree energ DENC   =    -17329.99606567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10864020
  PAW double counting   =    101792.83120713  -101789.04788808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70971635
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75403282 eV

  energy without entropy =     -941.75403282  energy(sigma->0) =     -941.75403282


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.64: real time    0.65
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.01: real time    1.01

 eigenvalue-minimisations  :  3613
 total energy-change (2. order) : 0.4569301E-06  (-0.7526841E-06)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00861053
  -Hartree energ DENC   =    -17329.99642200
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10865492
  PAW double counting   =    101792.73804742  -101788.95454234
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70956031
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75403237 eV

  energy without entropy =     -941.75403237  energy(sigma->0) =     -941.75403237


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2350       2 -71.5237       3 -71.6045       4 -71.3372       5 -71.8464
       6 -71.2632       7 -71.2310       8 -71.4961       9 -71.6616      10 -71.3209
      11 -71.7923      12 -71.2458      13 -71.2341      14 -71.5245      15 -71.6299
      16 -71.3454      17 -71.8282      18 -71.2717      19 -71.2866      20 -71.8235
      21 -71.3477      22 -71.2070      23 -71.6022      24 -71.4729      25 -71.3036
      26 -71.8192      27 -71.3349      28 -71.2174      29 -71.6584      30 -71.5073
      31 -71.2891      32 -72.2990      33 -71.3594      34 -71.2028      35 -71.6031
      36 -71.4609      37 -71.4497      38 -71.8002      39 -71.7708      40 -71.5453
      41 -72.1143      42 -71.5348      43 -71.4416      44 -71.7513      45 -71.7879
      46 -71.5558      47 -72.0715      48 -71.5406      49 -71.4511      50 -71.7832
      51 -71.7549      52 -71.5328      53 -72.1417      54 -71.5439      55 -71.4280
      56 -71.7448      57 -71.7368      58 -71.5082      59 -72.1721      60 -71.5135
      61 -71.4265      62 -71.7433      63 -71.7439      64 -71.5128      65 -72.1353
      66 -71.5018      67 -71.4241      68 -71.7646      69 -71.7490      70 -71.5232
      71 -72.1527      72 -71.5158      73 -70.9001      74 -71.2892      75 -71.2019
      76 -70.9972      77 -73.8257      78 -70.9703      79 -44.2964      80 -44.7702
      81 -44.5167      82 -44.4133      83 -45.2993      84 -44.4161      85 -44.3097
      86 -44.5970      87 -44.6110      88 -44.4044      89 -45.0086      90 -44.3765
      91 -44.3070      92 -44.5941      93 -44.6228      94 -44.3903      95 -45.1444
      96 -44.3700      97 -44.8461      98 -45.0295      99 -44.6469     100 -44.6996
     101 -45.0316     102 -44.5733     103 -44.6607     104 -45.1031     105 -44.7788
     106 -44.5649     107 -44.9689     108 -44.7405     109 -86.2651     110 -86.5948
     111 -86.5782     112 -86.3532     113 -86.9212     114 -86.3508     115 -86.2671
     116 -86.6086     117 -86.5976     118 -86.3543     119 -86.8881     120 -86.3419
     121 -86.2615     122 -86.5975     123 -86.5931     124 -86.3645     125 -87.0197
     126 -86.3560     127 -35.7335     128 -37.7321     129 -35.6788     130 -35.6262
     131 -36.4005     132 -35.8996     133 -36.1036
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2127      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7365      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4211      2.00000
     31     -18.7863      2.00000
     32     -18.6427      2.00000
     33     -18.6136      2.00000
     34     -18.4030      2.00000
     35     -18.3522      2.00000
     36     -18.3156      2.00000
     37     -18.3040      2.00000
     38     -18.2826      2.00000
     39     -18.2386      2.00000
     40     -18.2253      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0214      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8836      2.00000
     49     -17.8826      2.00000
     50     -17.7012      2.00000
     51     -17.6134      2.00000
     52     -17.5690      2.00000
     53     -17.5327      2.00000
     54     -17.4995      2.00000
     55     -17.4595      2.00000
     56     -17.4360      2.00000
     57     -17.4186      2.00000
     58     -17.3642      2.00000
     59     -17.3536      2.00000
     60     -17.3454      2.00000
     61     -17.2987      2.00000
     62     -17.2885      2.00000
     63     -17.2797      2.00000
     64     -17.2631      2.00000
     65     -17.2297      2.00000
     66     -17.1947      2.00000
     67     -17.1891      2.00000
     68     -17.1818      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1535      2.00000
     72     -17.1323      2.00000
     73     -17.1077      2.00000
     74     -17.0970      2.00000
     75     -17.0757      2.00000
     76     -17.0596      2.00000
     77     -17.0567      2.00000
     78     -17.0503      2.00000
     79     -17.0493      2.00000
     80     -17.0350      2.00000
     81     -17.0081      2.00000
     82     -17.0039      2.00000
     83     -16.9993      2.00000
     84     -16.9915      2.00000
     85     -16.9736      2.00000
     86     -16.9679      2.00000
     87     -16.9519      2.00000
     88     -16.9502      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9098      2.00000
     92     -16.9020      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8637      2.00000
     98     -16.8476      2.00000
     99     -16.8346      2.00000
    100     -16.8268      2.00000
    101     -16.8233      2.00000
    102     -16.8205      2.00000
    103     -16.8172      2.00000
    104     -16.7884      2.00000
    105     -16.7766      2.00000
    106     -16.7698      2.00000
    107     -16.7626      2.00000
    108     -16.7577      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7219      2.00000
    112     -16.7080      2.00000
    113     -16.6924      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6627      2.00000
    120     -16.6532      2.00000
    121     -16.6360      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5729      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3970      2.00000
    138     -16.3419      2.00000
    139     -16.3409      2.00000
    140     -15.8850      2.00000
    141     -15.7437      2.00000
    142     -15.7379      2.00000
    143     -15.7141      2.00000
    144     -15.5897      2.00000
    145     -15.5702      2.00000
    146     -15.5317      2.00000
    147     -15.4663      2.00000
    148     -15.4346      2.00000
    149     -15.4069      2.00000
    150     -15.3864      2.00000
    151     -15.3767      2.00000
    152     -15.3682      2.00000
    153     -15.3652      2.00000
    154     -15.3501      2.00000
    155     -15.3060      2.00000
    156     -15.2733      2.00000
    157     -15.2689      2.00000
    158     -15.2263      2.00000
    159     -15.2171      2.00000
    160     -15.2106      2.00000
    161     -15.2025      2.00000
    162     -15.1918      2.00000
    163     -15.1810      2.00000
    164     -15.1760      2.00000
    165     -15.1572      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1312      2.00000
    169     -15.1271      2.00000
    170     -15.0930      2.00000
    171     -15.0838      2.00000
    172     -15.0693      2.00000
    173     -15.0581      2.00000
    174     -15.0564      2.00000
    175     -15.0255      2.00000
    176     -14.9787      2.00000
    177     -14.9719      2.00000
    178     -14.9681      2.00000
    179     -14.9577      2.00000
    180     -14.9522      2.00000
    181     -14.9478      2.00000
    182     -14.9347      2.00000
    183     -14.9313      2.00000
    184     -14.9260      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8485      2.00000
    188     -14.8387      2.00000
    189     -14.8351      2.00000
    190     -14.8338      2.00000
    191     -14.8124      2.00000
    192     -14.7568      2.00000
    193     -14.7542      2.00000
    194     -14.7478      2.00000
    195     -14.7424      2.00000
    196     -14.5692      2.00000
    197     -14.5387      2.00000
    198     -14.4485      2.00000
    199      -6.5148      2.00000
    200      -5.5324      2.00000
    201      -5.2639      2.00000
    202      -5.2258      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9543      2.00000
    207      -4.9395      2.00000
    208      -4.9249      2.00000
    209      -4.9145      2.00000
    210      -4.8147      2.00000
    211      -4.7349      2.00000
    212      -4.7287      2.00000
    213      -4.6805      2.00000
    214      -4.6716      2.00000
    215      -4.6425      2.00000
    216      -4.5867      2.00000
    217      -4.5864      2.00000
    218      -3.5754      2.00000
    219      -3.3850      2.00000
    220      -3.3308      2.00000
    221      -3.2344      2.00000
    222      -3.1854      2.00000
    223      -3.0915      2.00000
    224      -3.0858      2.00000
    225      -3.0661      2.00000
    226      -3.0440      2.00000
    227      -3.0239      2.00000
    228      -3.0164      2.00000
    229      -2.9823      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8919      2.00000
    233      -2.8752      2.00000
    234      -2.8416      2.00000
    235      -2.8308      2.00000
    236      -2.8289      2.00000
    237      -2.8141      2.00000
    238      -2.8115      2.00000
    239      -2.7899      2.00000
    240      -2.7640      2.00000
    241      -2.7487      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7124      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6137      2.00000
    251      -2.5990      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5269      2.00000
    256      -2.5205      2.00000
    257      -2.4711      2.00000
    258      -2.4589      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3553      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2948      2.00000
    268      -2.2931      2.00000
    269      -2.2899      2.00000
    270      -2.2132      2.00000
    271      -2.1927      2.00000
    272      -2.1904      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0870      2.00000
    276      -1.9422      2.00000
    277      -1.6289      2.00000
    278      -1.4511      2.00000
    279      -1.3575      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0544      2.00000
    283      -1.0434      2.00000
    284      -0.9989      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8253      2.00000
    291      -0.8000      2.00000
    292      -0.7478      2.00000
    293      -0.7259      2.00000
    294      -0.7119      2.00000
    295      -0.7005      2.00000
    296      -0.6763      2.00000
    297      -0.6320      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6008      2.00000
    301      -0.5782      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5151      2.00000
    307      -0.4558      2.00000
    308      -0.4448      2.00000
    309      -0.4305      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3939      2.00000
    314      -0.3833      2.00000
    315      -0.3781      2.00000
    316      -0.3554      2.00000
    317      -0.3068      2.00000
    318      -0.2942      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2341      2.00000
    325      -0.1811      2.00000
    326      -0.1781      2.00000
    327      -0.1713      2.00000
    328      -0.1276      2.00000
    329      -0.1181      2.00000
    330      -0.1134      2.00000
    331      -0.1067      2.00000
    332      -0.1017      2.00000
    333      -0.0898      2.00000
    334      -0.0834      2.00000
    335      -0.0346      2.00000
    336      -0.0145      2.00000
    337      -0.0035      2.00000
    338       0.0092      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1246      2.00000
    343       0.1405      2.00000
    344       0.1572      2.00000
    345       0.1963      2.00000
    346       0.1995      2.00000
    347       0.2150      2.00000
    348       0.2230      2.00000
    349       0.2494      2.00000
    350       0.2562      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2995      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3760      2.00000
    357       0.3973      2.00000
    358       0.4020      2.00000
    359       0.4155      2.00000
    360       0.4291      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5162      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6487      2.00000
    367       0.6508      2.00000
    368       0.7290      2.00000
    369       0.7770      2.00000
    370       0.8170      2.00000
    371       0.8442      2.00000
    372       0.8806      2.00000
    373       0.8889      2.00000
    374       0.9089      2.00000
    375       0.9527      2.00000
    376       0.9825      2.00000
    377       0.9878      2.00000
    378       1.0067      2.00000
    379       1.0325      2.00000
    380       1.0711      2.00000
    381       1.0959      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1401      2.00000
    385       1.1575      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2340      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2678      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3275      2.00000
    396       1.3376      2.00000
    397       1.3777      2.00000
    398       1.3923      2.00000
    399       1.4232      2.00000
    400       1.4391      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4631      2.00000
    404       1.4685      2.00000
    405       1.4796      2.00000
    406       1.4982      2.00000
    407       1.5055      2.00000
    408       1.5388      2.00000
    409       1.5513      2.00000
    410       1.5574      2.00000
    411       1.5764      2.00000
    412       1.5822      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6509      2.00000
    417       1.6640      2.00000
    418       1.6899      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8076      2.00000
    424       1.8110      2.00000
    425       1.8347      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9161      2.00000
    429       1.9244      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0130      2.00000
    433       6.8275      0.00000
    434       7.6271      0.00000
    435       7.7319      0.00000
    436       8.0568      0.00000
    437       8.1468      0.00000
    438       8.1964      0.00000
    439       8.2251      0.00000
    440       8.4045      0.00000
    441       8.4538      0.00000
    442       8.5006      0.00000
    443       8.5252      0.00000
    444       8.5586      0.00000
    445       8.5680      0.00000
    446       8.5748      0.00000
    447       8.6107      0.00000
    448       8.6626      0.00000
    449       8.6774      0.00000
    450       8.7044      0.00000
    451       8.7125      0.00000
    452       8.7505      0.00000
    453       8.7664      0.00000
    454       8.7724      0.00000
    455       8.8365      0.00000
    456       8.8436      0.00000
    457       8.8588      0.00000
    458       8.8619      0.00000
    459       8.9019      0.00000
    460       8.9300      0.00000
    461       8.9384      0.00000
    462       8.9508      0.00000
    463       8.9609      0.00000
    464       8.9774      0.00000
    465       8.9869      0.00000
    466       8.9983      0.00000
    467       9.0428      0.00000
    468       9.0751      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1408      0.00000
    472       9.1695      0.00000
    473       9.1810      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2674      0.00000
    478       9.2739      0.00000
    479       9.2894      0.00000
    480       9.3095      0.00000
    481       9.3141      0.00000
    482       9.3216      0.00000
    483       9.3311      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3885      0.00000
    487       9.4007      0.00000
    488       9.4236      0.00000
    489       9.4454      0.00000
    490       9.4543      0.00000
    491       9.4630      0.00000
    492       9.4788      0.00000
    493       9.4896      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5513      0.00000
    499       9.5819      0.00000
    500       9.5901      0.00000
    501       9.6008      0.00000
    502       9.6265      0.00000
    503       9.6289      0.00000
    504       9.6532      0.00000
    505       9.6657      0.00000
    506       9.6781      0.00000
    507       9.6838      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7376      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8164      0.00000
    518       9.8373      0.00000
    519       9.8563      0.00000
    520       9.8615      0.00000
    521       9.8791      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2127      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7365      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4211      2.00000
     31     -18.8100      2.00000
     32     -18.6934      2.00000
     33     -18.5603      2.00000
     34     -18.3713      2.00000
     35     -18.3560      2.00000
     36     -18.3225      2.00000
     37     -18.3150      2.00000
     38     -18.2532      2.00000
     39     -18.2379      2.00000
     40     -18.1953      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0447      2.00000
     44     -18.0317      2.00000
     45     -18.0091      2.00000
     46     -17.9922      2.00000
     47     -17.9814      2.00000
     48     -17.9124      2.00000
     49     -17.8507      2.00000
     50     -17.6754      2.00000
     51     -17.6429      2.00000
     52     -17.5394      2.00000
     53     -17.5255      2.00000
     54     -17.5058      2.00000
     55     -17.4781      2.00000
     56     -17.4520      2.00000
     57     -17.3908      2.00000
     58     -17.3702      2.00000
     59     -17.3357      2.00000
     60     -17.3266      2.00000
     61     -17.3149      2.00000
     62     -17.3040      2.00000
     63     -17.2874      2.00000
     64     -17.2304      2.00000
     65     -17.2143      2.00000
     66     -17.2060      2.00000
     67     -17.2007      2.00000
     68     -17.1841      2.00000
     69     -17.1780      2.00000
     70     -17.1666      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1101      2.00000
     75     -17.0817      2.00000
     76     -17.0698      2.00000
     77     -17.0646      2.00000
     78     -17.0409      2.00000
     79     -17.0396      2.00000
     80     -17.0220      2.00000
     81     -17.0171      2.00000
     82     -17.0100      2.00000
     83     -16.9965      2.00000
     84     -16.9904      2.00000
     85     -16.9807      2.00000
     86     -16.9666      2.00000
     87     -16.9626      2.00000
     88     -16.9569      2.00000
     89     -16.9452      2.00000
     90     -16.9288      2.00000
     91     -16.9202      2.00000
     92     -16.9150      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8608      2.00000
     97     -16.8559      2.00000
     98     -16.8484      2.00000
     99     -16.8410      2.00000
    100     -16.8232      2.00000
    101     -16.8181      2.00000
    102     -16.8081      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7833      2.00000
    106     -16.7740      2.00000
    107     -16.7595      2.00000
    108     -16.7549      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7128      2.00000
    113     -16.7061      2.00000
    114     -16.7035      2.00000
    115     -16.6905      2.00000
    116     -16.6883      2.00000
    117     -16.6732      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6203      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5537      2.00000
    129     -16.5476      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4662      2.00000
    134     -16.4351      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3943      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8721      2.00000
    141     -15.7651      2.00000
    142     -15.7480      2.00000
    143     -15.6718      2.00000
    144     -15.5794      2.00000
    145     -15.5483      2.00000
    146     -15.5263      2.00000
    147     -15.4936      2.00000
    148     -15.4580      2.00000
    149     -15.4059      2.00000
    150     -15.3896      2.00000
    151     -15.3762      2.00000
    152     -15.3684      2.00000
    153     -15.3582      2.00000
    154     -15.3415      2.00000
    155     -15.3020      2.00000
    156     -15.2895      2.00000
    157     -15.2787      2.00000
    158     -15.2455      2.00000
    159     -15.2136      2.00000
    160     -15.2062      2.00000
    161     -15.2003      2.00000
    162     -15.1960      2.00000
    163     -15.1896      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1671      2.00000
    167     -15.1496      2.00000
    168     -15.1393      2.00000
    169     -15.1074      2.00000
    170     -15.0947      2.00000
    171     -15.0774      2.00000
    172     -15.0690      2.00000
    173     -15.0493      2.00000
    174     -15.0403      2.00000
    175     -15.0303      2.00000
    176     -15.0075      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9363      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8949      2.00000
    185     -14.8817      2.00000
    186     -14.8675      2.00000
    187     -14.8560      2.00000
    188     -14.8451      2.00000
    189     -14.8280      2.00000
    190     -14.8220      2.00000
    191     -14.7904      2.00000
    192     -14.7654      2.00000
    193     -14.7548      2.00000
    194     -14.7398      2.00000
    195     -14.7230      2.00000
    196     -14.5572      2.00000
    197     -14.5286      2.00000
    198     -14.4515      2.00000
    199      -6.5232      2.00000
    200      -5.4196      2.00000
    201      -5.3324      2.00000
    202      -5.2456      2.00000
    203      -5.0850      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9540      2.00000
    208      -4.9330      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7878      2.00000
    212      -4.7451      2.00000
    213      -4.6975      2.00000
    214      -4.6774      2.00000
    215      -4.6642      2.00000
    216      -4.6009      2.00000
    217      -4.5332      2.00000
    218      -3.7065      2.00000
    219      -3.4737      2.00000
    220      -3.3766      2.00000
    221      -3.2546      2.00000
    222      -3.2059      2.00000
    223      -3.1530      2.00000
    224      -3.1337      2.00000
    225      -3.1097      2.00000
    226      -3.0919      2.00000
    227      -3.0590      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9602      2.00000
    231      -2.9575      2.00000
    232      -2.9498      2.00000
    233      -2.9352      2.00000
    234      -2.8988      2.00000
    235      -2.8556      2.00000
    236      -2.8326      2.00000
    237      -2.7913      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7363      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7016      2.00000
    244      -2.6954      2.00000
    245      -2.6902      2.00000
    246      -2.6680      2.00000
    247      -2.6422      2.00000
    248      -2.6312      2.00000
    249      -2.6226      2.00000
    250      -2.5889      2.00000
    251      -2.5813      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4894      2.00000
    257      -2.4794      2.00000
    258      -2.4433      2.00000
    259      -2.4173      2.00000
    260      -2.3917      2.00000
    261      -2.3880      2.00000
    262      -2.3738      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2934      2.00000
    266      -2.2852      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1999      2.00000
    270      -2.1861      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1207      2.00000
    274      -2.0796      2.00000
    275      -2.0224      2.00000
    276      -1.9442      2.00000
    277      -1.6218      2.00000
    278      -1.4828      2.00000
    279      -1.2252      2.00000
    280      -1.1516      2.00000
    281      -1.0902      2.00000
    282      -1.0348      2.00000
    283      -1.0036      2.00000
    284      -0.9890      2.00000
    285      -0.9586      2.00000
    286      -0.8692      2.00000
    287      -0.8509      2.00000
    288      -0.8377      2.00000
    289      -0.8092      2.00000
    290      -0.7845      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6908      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6368      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5843      2.00000
    302      -0.5589      2.00000
    303      -0.5509      2.00000
    304      -0.5440      2.00000
    305      -0.5321      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4071      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3074      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2173      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1587      2.00000
    330      -0.1325      2.00000
    331      -0.1190      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0755      2.00000
    335      -0.0525      2.00000
    336      -0.0263      2.00000
    337      -0.0005      2.00000
    338       0.0087      2.00000
    339       0.0308      2.00000
    340       0.0419      2.00000
    341       0.0598      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2031      2.00000
    348       0.2123      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2571      2.00000
    352       0.2787      2.00000
    353       0.3021      2.00000
    354       0.3299      2.00000
    355       0.3452      2.00000
    356       0.3778      2.00000
    357       0.4102      2.00000
    358       0.4232      2.00000
    359       0.4602      2.00000
    360       0.4749      2.00000
    361       0.4908      2.00000
    362       0.5311      2.00000
    363       0.5474      2.00000
    364       0.5578      2.00000
    365       0.6514      2.00000
    366       0.6704      2.00000
    367       0.6814      2.00000
    368       0.7037      2.00000
    369       0.7217      2.00000
    370       0.7554      2.00000
    371       0.8342      2.00000
    372       0.8581      2.00000
    373       0.9065      2.00000
    374       0.9220      2.00000
    375       0.9746      2.00000
    376       1.0075      2.00000
    377       1.0122      2.00000
    378       1.0479      2.00000
    379       1.0538      2.00000
    380       1.0916      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1565      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2349      2.00000
    389       1.2520      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2917      2.00000
    394       1.3186      2.00000
    395       1.3377      2.00000
    396       1.3465      2.00000
    397       1.3682      2.00000
    398       1.3735      2.00000
    399       1.3977      2.00000
    400       1.4023      2.00000
    401       1.4138      2.00000
    402       1.4320      2.00000
    403       1.4420      2.00000
    404       1.4700      2.00000
    405       1.4742      2.00000
    406       1.4831      2.00000
    407       1.4982      2.00000
    408       1.5095      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6527      2.00000
    419       1.6933      2.00000
    420       1.6993      2.00000
    421       1.7152      2.00000
    422       1.7466      2.00000
    423       1.7659      2.00000
    424       1.7874      2.00000
    425       1.8020      2.00000
    426       1.8237      2.00000
    427       1.8299      2.00000
    428       1.8784      2.00000
    429       1.9335      2.00000
    430       1.9692      2.00000
    431       1.9915      2.00000
    432       2.0459      2.00000
    433       7.2551      0.00000
    434       7.9471      0.00000
    435       8.0125      0.00000
    436       8.0716      0.00000
    437       8.0806      0.00000
    438       8.1602      0.00000
    439       8.2374      0.00000
    440       8.3494      0.00000
    441       8.4076      0.00000
    442       8.4382      0.00000
    443       8.4767      0.00000
    444       8.5106      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6103      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7428      0.00000
    453       8.7668      0.00000
    454       8.8014      0.00000
    455       8.8152      0.00000
    456       8.8287      0.00000
    457       8.8630      0.00000
    458       8.8848      0.00000
    459       8.9059      0.00000
    460       8.9145      0.00000
    461       8.9507      0.00000
    462       8.9797      0.00000
    463       8.9969      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0437      0.00000
    467       9.0720      0.00000
    468       9.0897      0.00000
    469       9.1109      0.00000
    470       9.1258      0.00000
    471       9.1477      0.00000
    472       9.1654      0.00000
    473       9.1768      0.00000
    474       9.2034      0.00000
    475       9.2199      0.00000
    476       9.2298      0.00000
    477       9.2381      0.00000
    478       9.2562      0.00000
    479       9.2610      0.00000
    480       9.2714      0.00000
    481       9.3008      0.00000
    482       9.3142      0.00000
    483       9.3321      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4150      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4415      0.00000
    493       9.4638      0.00000
    494       9.4806      0.00000
    495       9.4952      0.00000
    496       9.5103      0.00000
    497       9.5285      0.00000
    498       9.5348      0.00000
    499       9.5522      0.00000
    500       9.5655      0.00000
    501       9.5738      0.00000
    502       9.6019      0.00000
    503       9.6090      0.00000
    504       9.6143      0.00000
    505       9.6246      0.00000
    506       9.6382      0.00000
    507       9.6436      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6860      0.00000
    511       9.7070      0.00000
    512       9.7119      0.00000
    513       9.7130      0.00000
    514       9.7325      0.00000
    515       9.7665      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8214      0.00000
    519       9.8423      0.00000
    520       9.8507      0.00000
    521       9.8566      0.00000
    522       9.8814      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2127      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7365      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4211      2.00000
     31     -18.8180      2.00000
     32     -18.6499      2.00000
     33     -18.6006      2.00000
     34     -18.3731      2.00000
     35     -18.3533      2.00000
     36     -18.3230      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2265      2.00000
     40     -18.2067      2.00000
     41     -18.1147      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0297      2.00000
     45     -18.0166      2.00000
     46     -17.9938      2.00000
     47     -17.9832      2.00000
     48     -17.9132      2.00000
     49     -17.8497      2.00000
     50     -17.6538      2.00000
     51     -17.6286      2.00000
     52     -17.5712      2.00000
     53     -17.5241      2.00000
     54     -17.4878      2.00000
     55     -17.4690      2.00000
     56     -17.4313      2.00000
     57     -17.4187      2.00000
     58     -17.3933      2.00000
     59     -17.3542      2.00000
     60     -17.3289      2.00000
     61     -17.3110      2.00000
     62     -17.2995      2.00000
     63     -17.2672      2.00000
     64     -17.2213      2.00000
     65     -17.2172      2.00000
     66     -17.2112      2.00000
     67     -17.2050      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1688      2.00000
     71     -17.1626      2.00000
     72     -17.1319      2.00000
     73     -17.1210      2.00000
     74     -17.1006      2.00000
     75     -17.0779      2.00000
     76     -17.0716      2.00000
     77     -17.0566      2.00000
     78     -17.0456      2.00000
     79     -17.0386      2.00000
     80     -17.0268      2.00000
     81     -17.0146      2.00000
     82     -17.0082      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9749      2.00000
     86     -16.9697      2.00000
     87     -16.9655      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9119      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8654      2.00000
     97     -16.8553      2.00000
     98     -16.8445      2.00000
     99     -16.8430      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7897      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7216      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6588      2.00000
    119     -16.6447      2.00000
    120     -16.6346      2.00000
    121     -16.6266      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5687      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5366      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3350      2.00000
    140     -15.8676      2.00000
    141     -15.7589      2.00000
    142     -15.7276      2.00000
    143     -15.6890      2.00000
    144     -15.5982      2.00000
    145     -15.5600      2.00000
    146     -15.5349      2.00000
    147     -15.4945      2.00000
    148     -15.4410      2.00000
    149     -15.4073      2.00000
    150     -15.3930      2.00000
    151     -15.3821      2.00000
    152     -15.3740      2.00000
    153     -15.3491      2.00000
    154     -15.3292      2.00000
    155     -15.3162      2.00000
    156     -15.2858      2.00000
    157     -15.2684      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2139      2.00000
    161     -15.1990      2.00000
    162     -15.1950      2.00000
    163     -15.1838      2.00000
    164     -15.1785      2.00000
    165     -15.1737      2.00000
    166     -15.1626      2.00000
    167     -15.1558      2.00000
    168     -15.1355      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0688      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0270      2.00000
    176     -15.0041      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9754      2.00000
    180     -14.9594      2.00000
    181     -14.9334      2.00000
    182     -14.9225      2.00000
    183     -14.9117      2.00000
    184     -14.8915      2.00000
    185     -14.8876      2.00000
    186     -14.8656      2.00000
    187     -14.8550      2.00000
    188     -14.8402      2.00000
    189     -14.8307      2.00000
    190     -14.8207      2.00000
    191     -14.7898      2.00000
    192     -14.7642      2.00000
    193     -14.7568      2.00000
    194     -14.7387      2.00000
    195     -14.7243      2.00000
    196     -14.5575      2.00000
    197     -14.5282      2.00000
    198     -14.4515      2.00000
    199      -6.5209      2.00000
    200      -5.4208      2.00000
    201      -5.3067      2.00000
    202      -5.2850      2.00000
    203      -5.0866      2.00000
    204      -5.0721      2.00000
    205      -4.9877      2.00000
    206      -4.9635      2.00000
    207      -4.9582      2.00000
    208      -4.9375      2.00000
    209      -4.8808      2.00000
    210      -4.7984      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7038      2.00000
    214      -4.6743      2.00000
    215      -4.6630      2.00000
    216      -4.6010      2.00000
    217      -4.5340      2.00000
    218      -3.6557      2.00000
    219      -3.4767      2.00000
    220      -3.3996      2.00000
    221      -3.2732      2.00000
    222      -3.2473      2.00000
    223      -3.1935      2.00000
    224      -3.1381      2.00000
    225      -3.0885      2.00000
    226      -3.0641      2.00000
    227      -3.0479      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9097      2.00000
    235      -2.8598      2.00000
    236      -2.8248      2.00000
    237      -2.7976      2.00000
    238      -2.7893      2.00000
    239      -2.7645      2.00000
    240      -2.7352      2.00000
    241      -2.7272      2.00000
    242      -2.7198      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5868      2.00000
    251      -2.5708      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4913      2.00000
    257      -2.4755      2.00000
    258      -2.4444      2.00000
    259      -2.4187      2.00000
    260      -2.3898      2.00000
    261      -2.3836      2.00000
    262      -2.3715      2.00000
    263      -2.3431      2.00000
    264      -2.3273      2.00000
    265      -2.3066      2.00000
    266      -2.2794      2.00000
    267      -2.2512      2.00000
    268      -2.2171      2.00000
    269      -2.1960      2.00000
    270      -2.1854      2.00000
    271      -2.1752      2.00000
    272      -2.1432      2.00000
    273      -2.1219      2.00000
    274      -2.0824      2.00000
    275      -2.0192      2.00000
    276      -1.9459      2.00000
    277      -1.6217      2.00000
    278      -1.4421      2.00000
    279      -1.2250      2.00000
    280      -1.1638      2.00000
    281      -1.0981      2.00000
    282      -1.0650      2.00000
    283      -0.9996      2.00000
    284      -0.9867      2.00000
    285      -0.9603      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8429      2.00000
    289      -0.8027      2.00000
    290      -0.7893      2.00000
    291      -0.7683      2.00000
    292      -0.7453      2.00000
    293      -0.7395      2.00000
    294      -0.7244      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6412      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6002      2.00000
    302      -0.5603      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5388      2.00000
    306      -0.4925      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4481      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3838      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3403      2.00000
    316      -0.3232      2.00000
    317      -0.3074      2.00000
    318      -0.3014      2.00000
    319      -0.2849      2.00000
    320      -0.2795      2.00000
    321      -0.2690      2.00000
    322      -0.2408      2.00000
    323      -0.2367      2.00000
    324      -0.2261      2.00000
    325      -0.2147      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1200      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0682      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0072      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1615      2.00000
    347       0.2030      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3031      2.00000
    354       0.3354      2.00000
    355       0.3422      2.00000
    356       0.3839      2.00000
    357       0.4035      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4795      2.00000
    361       0.4916      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5601      2.00000
    365       0.6538      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7102      2.00000
    369       0.7256      2.00000
    370       0.7502      2.00000
    371       0.8280      2.00000
    372       0.8636      2.00000
    373       0.9074      2.00000
    374       0.9527      2.00000
    375       0.9541      2.00000
    376       0.9979      2.00000
    377       1.0081      2.00000
    378       1.0421      2.00000
    379       1.0582      2.00000
    380       1.0888      2.00000
    381       1.1024      2.00000
    382       1.1300      2.00000
    383       1.1395      2.00000
    384       1.1501      2.00000
    385       1.1796      2.00000
    386       1.2163      2.00000
    387       1.2171      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2887      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3344      2.00000
    396       1.3471      2.00000
    397       1.3725      2.00000
    398       1.3773      2.00000
    399       1.3857      2.00000
    400       1.4145      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4451      2.00000
    404       1.4535      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4963      2.00000
    408       1.5085      2.00000
    409       1.5203      2.00000
    410       1.5354      2.00000
    411       1.5553      2.00000
    412       1.5797      2.00000
    413       1.5923      2.00000
    414       1.6055      2.00000
    415       1.6222      2.00000
    416       1.6260      2.00000
    417       1.6479      2.00000
    418       1.6622      2.00000
    419       1.6870      2.00000
    420       1.7040      2.00000
    421       1.7205      2.00000
    422       1.7475      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8037      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8762      2.00000
    429       1.9340      2.00000
    430       1.9693      2.00000
    431       1.9891      2.00000
    432       2.0457      2.00000
    433       7.2624      0.00000
    434       7.8711      0.00000
    435       8.0175      0.00000
    436       8.0867      0.00000
    437       8.1094      0.00000
    438       8.1505      0.00000
    439       8.2933      0.00000
    440       8.3759      0.00000
    441       8.3903      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5071      0.00000
    445       8.5356      0.00000
    446       8.5780      0.00000
    447       8.6318      0.00000
    448       8.6439      0.00000
    449       8.6817      0.00000
    450       8.7106      0.00000
    451       8.7405      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7750      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8688      0.00000
    458       8.8870      0.00000
    459       8.9165      0.00000
    460       8.9193      0.00000
    461       8.9393      0.00000
    462       8.9494      0.00000
    463       8.9892      0.00000
    464       9.0105      0.00000
    465       9.0350      0.00000
    466       9.0368      0.00000
    467       9.0593      0.00000
    468       9.0848      0.00000
    469       9.1078      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1630      0.00000
    474       9.1860      0.00000
    475       9.1966      0.00000
    476       9.2172      0.00000
    477       9.2309      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2880      0.00000
    481       9.2982      0.00000
    482       9.3041      0.00000
    483       9.3261      0.00000
    484       9.3417      0.00000
    485       9.3561      0.00000
    486       9.3669      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4031      0.00000
    490       9.4210      0.00000
    491       9.4369      0.00000
    492       9.4445      0.00000
    493       9.4684      0.00000
    494       9.4969      0.00000
    495       9.5043      0.00000
    496       9.5223      0.00000
    497       9.5276      0.00000
    498       9.5533      0.00000
    499       9.5554      0.00000
    500       9.5618      0.00000
    501       9.5751      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6163      0.00000
    505       9.6254      0.00000
    506       9.6331      0.00000
    507       9.6385      0.00000
    508       9.6503      0.00000
    509       9.6698      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7248      0.00000
    514       9.7422      0.00000
    515       9.7584      0.00000
    516       9.7759      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8428      0.00000
    520       9.8579      0.00000
    521       9.8625      0.00000
    522       9.8835      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2127      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0960      2.00000
      8     -35.9536      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7365      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5019      2.00000
     27     -35.4961      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4211      2.00000
     31     -18.7937      2.00000
     32     -18.6551      2.00000
     33     -18.6154      2.00000
     34     -18.3780      2.00000
     35     -18.3614      2.00000
     36     -18.3316      2.00000
     37     -18.2946      2.00000
     38     -18.2687      2.00000
     39     -18.2386      2.00000
     40     -18.2051      2.00000
     41     -18.1118      2.00000
     42     -18.1012      2.00000
     43     -18.0417      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9948      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6689      2.00000
     51     -17.5791      2.00000
     52     -17.5508      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4824      2.00000
     56     -17.4116      2.00000
     57     -17.3919      2.00000
     58     -17.3727      2.00000
     59     -17.3479      2.00000
     60     -17.3302      2.00000
     61     -17.3143      2.00000
     62     -17.3122      2.00000
     63     -17.2867      2.00000
     64     -17.2384      2.00000
     65     -17.2138      2.00000
     66     -17.2118      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1739      2.00000
     70     -17.1733      2.00000
     71     -17.1599      2.00000
     72     -17.1373      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0862      2.00000
     76     -17.0726      2.00000
     77     -17.0648      2.00000
     78     -17.0418      2.00000
     79     -17.0368      2.00000
     80     -17.0221      2.00000
     81     -17.0151      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9826      2.00000
     85     -16.9715      2.00000
     86     -16.9654      2.00000
     87     -16.9545      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8943      2.00000
     95     -16.8847      2.00000
     96     -16.8654      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8292      2.00000
    101     -16.8220      2.00000
    102     -16.8041      2.00000
    103     -16.7934      2.00000
    104     -16.7869      2.00000
    105     -16.7803      2.00000
    106     -16.7747      2.00000
    107     -16.7692      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6984      2.00000
    115     -16.6974      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6495      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5496      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3630      2.00000
    139     -16.3341      2.00000
    140     -15.8897      2.00000
    141     -15.7430      2.00000
    142     -15.7232      2.00000
    143     -15.6804      2.00000
    144     -15.5903      2.00000
    145     -15.5599      2.00000
    146     -15.5508      2.00000
    147     -15.4736      2.00000
    148     -15.4573      2.00000
    149     -15.4116      2.00000
    150     -15.4087      2.00000
    151     -15.3679      2.00000
    152     -15.3612      2.00000
    153     -15.3439      2.00000
    154     -15.3339      2.00000
    155     -15.3205      2.00000
    156     -15.2912      2.00000
    157     -15.2733      2.00000
    158     -15.2408      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2008      2.00000
    162     -15.1951      2.00000
    163     -15.1886      2.00000
    164     -15.1752      2.00000
    165     -15.1713      2.00000
    166     -15.1646      2.00000
    167     -15.1616      2.00000
    168     -15.1325      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0687      2.00000
    173     -15.0475      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0071      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9769      2.00000
    180     -14.9577      2.00000
    181     -14.9344      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8898      2.00000
    185     -14.8861      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8270      2.00000
    190     -14.8206      2.00000
    191     -14.7900      2.00000
    192     -14.7663      2.00000
    193     -14.7553      2.00000
    194     -14.7402      2.00000
    195     -14.7245      2.00000
    196     -14.5569      2.00000
    197     -14.5276      2.00000
    198     -14.4520      2.00000
    199      -6.5157      2.00000
    200      -5.4325      2.00000
    201      -5.3319      2.00000
    202      -5.2419      2.00000
    203      -5.0823      2.00000
    204      -5.0785      2.00000
    205      -4.9862      2.00000
    206      -4.9733      2.00000
    207      -4.9656      2.00000
    208      -4.9330      2.00000
    209      -4.8780      2.00000
    210      -4.7987      2.00000
    211      -4.7918      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6602      2.00000
    216      -4.5998      2.00000
    217      -4.5347      2.00000
    218      -3.6533      2.00000
    219      -3.4362      2.00000
    220      -3.3950      2.00000
    221      -3.2738      2.00000
    222      -3.2391      2.00000
    223      -3.1619      2.00000
    224      -3.1059      2.00000
    225      -3.1018      2.00000
    226      -3.0810      2.00000
    227      -3.0782      2.00000
    228      -3.0126      2.00000
    229      -2.9951      2.00000
    230      -2.9777      2.00000
    231      -2.9568      2.00000
    232      -2.9240      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8276      2.00000
    237      -2.8136      2.00000
    238      -2.7809      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7448      2.00000
    242      -2.7224      2.00000
    243      -2.7134      2.00000
    244      -2.7052      2.00000
    245      -2.6946      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6139      2.00000
    250      -2.5918      2.00000
    251      -2.5805      2.00000
    252      -2.5624      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4160      2.00000
    260      -2.3986      2.00000
    261      -2.3847      2.00000
    262      -2.3741      2.00000
    263      -2.3391      2.00000
    264      -2.3360      2.00000
    265      -2.2970      2.00000
    266      -2.2824      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2019      2.00000
    270      -2.1833      2.00000
    271      -2.1809      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0789      2.00000
    275      -2.0171      2.00000
    276      -1.9449      2.00000
    277      -1.6226      2.00000
    278      -1.5122      2.00000
    279      -1.2285      2.00000
    280      -1.1331      2.00000
    281      -1.0919      2.00000
    282      -1.0391      2.00000
    283      -0.9776      2.00000
    284      -0.9656      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8698      2.00000
    288      -0.8234      2.00000
    289      -0.8029      2.00000
    290      -0.7883      2.00000
    291      -0.7665      2.00000
    292      -0.7606      2.00000
    293      -0.7224      2.00000
    294      -0.7137      2.00000
    295      -0.6936      2.00000
    296      -0.6819      2.00000
    297      -0.6748      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6240      2.00000
    301      -0.6095      2.00000
    302      -0.5566      2.00000
    303      -0.5504      2.00000
    304      -0.5347      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4588      2.00000
    309      -0.4477      2.00000
    310      -0.4243      2.00000
    311      -0.3818      2.00000
    312      -0.3804      2.00000
    313      -0.3763      2.00000
    314      -0.3594      2.00000
    315      -0.3486      2.00000
    316      -0.3217      2.00000
    317      -0.3107      2.00000
    318      -0.2966      2.00000
    319      -0.2879      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1653      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1232      2.00000
    332      -0.1114      2.00000
    333      -0.0869      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0052      2.00000
    338       0.0103      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0746      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1184      2.00000
    345       0.1587      2.00000
    346       0.1676      2.00000
    347       0.1996      2.00000
    348       0.2129      2.00000
    349       0.2204      2.00000
    350       0.2405      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3007      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3846      2.00000
    357       0.4056      2.00000
    358       0.4230      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5511      2.00000
    364       0.5570      2.00000
    365       0.6495      2.00000
    366       0.6531      2.00000
    367       0.6805      2.00000
    368       0.7061      2.00000
    369       0.7231      2.00000
    370       0.8079      2.00000
    371       0.8219      2.00000
    372       0.8699      2.00000
    373       0.9098      2.00000
    374       0.9193      2.00000
    375       0.9542      2.00000
    376       0.9967      2.00000
    377       1.0242      2.00000
    378       1.0466      2.00000
    379       1.0548      2.00000
    380       1.0757      2.00000
    381       1.0880      2.00000
    382       1.1058      2.00000
    383       1.1459      2.00000
    384       1.1714      2.00000
    385       1.1953      2.00000
    386       1.2074      2.00000
    387       1.2232      2.00000
    388       1.2404      2.00000
    389       1.2479      2.00000
    390       1.2561      2.00000
    391       1.2725      2.00000
    392       1.2815      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3390      2.00000
    396       1.3489      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3961      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4296      2.00000
    403       1.4333      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4807      2.00000
    407       1.5091      2.00000
    408       1.5138      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5759      2.00000
    413       1.5988      2.00000
    414       1.6092      2.00000
    415       1.6169      2.00000
    416       1.6247      2.00000
    417       1.6460      2.00000
    418       1.6670      2.00000
    419       1.6919      2.00000
    420       1.6992      2.00000
    421       1.7154      2.00000
    422       1.7387      2.00000
    423       1.7667      2.00000
    424       1.7810      2.00000
    425       1.8052      2.00000
    426       1.8228      2.00000
    427       1.8397      2.00000
    428       1.8710      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0462      2.00000
    433       7.2187      0.00000
    434       7.9373      0.00000
    435       7.9937      0.00000
    436       8.0548      0.00000
    437       8.1253      0.00000
    438       8.1389      0.00000
    439       8.2762      0.00000
    440       8.3355      0.00000
    441       8.4067      0.00000
    442       8.4695      0.00000
    443       8.4836      0.00000
    444       8.5117      0.00000
    445       8.5629      0.00000
    446       8.5976      0.00000
    447       8.6108      0.00000
    448       8.6379      0.00000
    449       8.6655      0.00000
    450       8.6967      0.00000
    451       8.7158      0.00000
    452       8.7379      0.00000
    453       8.7714      0.00000
    454       8.7955      0.00000
    455       8.8251      0.00000
    456       8.8435      0.00000
    457       8.8531      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9410      0.00000
    461       8.9583      0.00000
    462       8.9718      0.00000
    463       8.9957      0.00000
    464       9.0157      0.00000
    465       9.0298      0.00000
    466       9.0454      0.00000
    467       9.0545      0.00000
    468       9.0992      0.00000
    469       9.1157      0.00000
    470       9.1411      0.00000
    471       9.1539      0.00000
    472       9.1647      0.00000
    473       9.1858      0.00000
    474       9.2001      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2374      0.00000
    478       9.2419      0.00000
    479       9.2574      0.00000
    480       9.2649      0.00000
    481       9.2944      0.00000
    482       9.3126      0.00000
    483       9.3362      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3675      0.00000
    487       9.3760      0.00000
    488       9.3860      0.00000
    489       9.4034      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4380      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4898      0.00000
    496       9.5214      0.00000
    497       9.5377      0.00000
    498       9.5519      0.00000
    499       9.5669      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5978      0.00000
    503       9.6036      0.00000
    504       9.6142      0.00000
    505       9.6257      0.00000
    506       9.6487      0.00000
    507       9.6594      0.00000
    508       9.6622      0.00000
    509       9.6848      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7644      0.00000
    516       9.7802      0.00000
    517       9.7948      0.00000
    518       9.8072      0.00000
    519       9.8254      0.00000
    520       9.8521      0.00000
    521       9.8629      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.65341-16752.66726-15824.15606     3.80589     2.71320   -51.21618
  Hartree  5565.79667  5665.85876  6098.34124     3.61604     3.30947   -26.22316
  E(xc)   -4054.10253 -4053.41328 -4049.04993     0.14138    -0.23907    -0.09870
  Local   -1894.08088 -2178.35881 -3464.42939    -3.94846   -10.87181    72.66571
  n-local -2183.79603 -2182.86581 -2200.13516     0.08301     1.11073    -0.90138
  augment  1164.28227  1163.48471  1164.38006    -0.25864     0.13157     0.46612
  Kinetic 15142.22205 15124.35202 15062.26098    -5.66306     2.45757     5.20315
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42838   -49.70619   -48.88479    -2.22384    -1.38835    -0.10445
  in kB     -47.35680   -48.60635   -47.80311    -2.17464    -1.35763    -0.10214
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.569E-03 -.489E-03 0.860E-04
   0.977E+02 0.577E+01 0.984E+02   -.117E+03 0.270E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   0.121E-03 0.268E-03 0.572E-04
   0.107E+03 0.726E+01 0.916E+02   -.125E+03 0.306E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.325E-03 0.601E-03 -.546E-03
   -.891E+02 0.375E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.423E-04 0.213E-04 0.121E-03
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.882E+01 -.272E+02   -.179E-03 -.250E-03 0.230E-03
   -.905E+02 -.554E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.390E-04 -.332E-03 -.108E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.968E+00 0.200E+02 0.265E+02   0.744E-04 -.257E-03 -.629E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   -.438E-03 0.420E-03 0.199E-04
   -.656E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.831E+00 0.201E+02 0.250E+02   0.742E-03 -.198E-03 -.140E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.266E+02   -.214E-03 0.121E-03 0.835E-04
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.355E+01 -.207E+02 -.274E+02   -.547E-04 0.232E-03 0.121E-03
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.292E+00 -.197E+02 -.275E+02   -.243E-03 -.544E-03 -.663E-03
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   -.288E-03 -.819E-03 0.229E-04
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   0.186E-03 0.599E-03 0.100E-03
   -.438E+02 -.916E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.782E+01 0.267E+02   -.298E-04 -.251E-03 -.696E-03
   0.417E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.760E+01 -.270E+02   0.246E-04 -.190E-03 0.243E-03
   0.561E+02 0.715E+02 -.967E+02   -.738E+02 -.775E+02 0.126E+03   0.178E+02 0.601E+01 -.292E+02   0.101E-02 0.136E-02 0.108E-02
   0.411E+02 0.754E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.826E+01 -.279E+02   0.437E-04 0.294E-03 0.147E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.101E-03 -.205E-03 -.157E-03
   -.995E+02 -.156E+01 0.998E+02   0.116E+03 -.795E+01 -.129E+03   -.160E+02 0.951E+01 0.288E+02   0.113E-03 0.182E-03 -.527E-04
   -.908E+02 -.192E+01 0.104E+03   0.107E+03 -.768E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.751E-03 -.121E-03 0.137E-03
   0.854E+02 0.116E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.113E-04 -.414E-03 -.240E-03
   0.913E+02 0.203E+01 -.921E+02   -.106E+03 0.857E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.766E-04 0.192E-03 -.166E-03
   0.841E+02 0.704E+01 -.101E+03   -.100E+03 0.277E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.302E-03 0.506E-04 -.205E-04
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.117E+00 -.199E+02 0.272E+02   -.237E-03 -.341E-04 -.122E-03
   0.577E+02 -.835E+02 0.997E+02   -.578E+02 0.103E+03 -.128E+03   0.377E-01 -.196E+02 0.283E+02   0.131E-03 0.309E-03 -.486E-03
   0.500E+02 -.792E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.286E+00 -.196E+02 0.265E+02   0.471E-03 -.323E-03 0.627E-04
   -.445E+02 0.754E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.171E-03 -.235E-03 0.152E-03
   -.530E+02 0.814E+02 -.837E+02   0.503E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   -.754E-04 0.217E-03 -.439E-03
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.847E+00 0.201E+02 -.280E+02   -.491E-04 -.278E-03 0.187E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.478E-04 0.147E-03 0.183E-03
   0.535E+02 0.646E+02 0.110E+03   -.688E+02 -.742E+02 -.136E+03   0.153E+02 0.962E+01 0.259E+02   0.575E-03 0.413E-03 0.108E-02
   0.476E+02 0.822E+02 0.979E+02   -.650E+02 -.929E+02 -.123E+03   0.174E+02 0.107E+02 0.256E+02   0.201E-04 -.113E-02 0.463E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   -.297E-03 -.343E-03 -.502E-03
   -.501E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.150E-03 0.496E-03 -.182E-03
   -.426E+02 -.856E+02 -.981E+02   0.601E+02 0.977E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.449E-03 0.168E-02 -.585E-04
   -.638E+02 -.239E+02 -.237E+01   0.896E+02 0.431E+02 0.284E+01   -.258E+02 -.192E+02 -.470E+00   -.444E-03 -.325E-03 -.405E-04
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.454E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.852E-04 -.136E-03 -.168E-03
   -.619E+02 -.251E+02 -.138E+01   0.878E+02 0.442E+02 0.210E+01   -.260E+02 -.192E+02 -.717E+00   0.382E-03 0.125E-03 0.330E-03
   0.619E+02 0.240E+02 0.238E+01   -.877E+02 -.430E+02 -.297E+01   0.258E+02 0.190E+02 0.588E+00   -.221E-03 -.244E-03 0.196E-03
   0.743E+02 0.183E+02 0.442E+00   -.977E+02 -.403E+02 -.896E+00   0.234E+02 0.220E+02 0.453E+00   0.748E-03 -.670E-03 -.222E-03
   0.657E+02 0.227E+02 0.454E+01   -.914E+02 -.417E+02 -.478E+01   0.257E+02 0.190E+02 0.238E+00   -.934E-04 0.482E-04 -.422E-03
   0.524E+02 -.420E+02 -.187E+01   -.819E+02 0.547E+02 0.205E+01   0.295E+02 -.127E+02 -.185E+00   0.153E-03 -.437E-03 -.167E-03
   0.537E+02 -.369E+02 -.500E+01   -.832E+02 0.504E+02 0.482E+01   0.295E+02 -.134E+02 0.172E+00   0.220E-03 0.191E-03 -.494E-05
   0.507E+02 -.523E+02 -.153E+00   -.799E+02 0.652E+02 0.818E+00   0.293E+02 -.128E+02 -.665E+00   -.198E-03 0.315E-03 -.119E-03
   -.525E+02 0.451E+02 0.110E+01   0.819E+02 -.578E+02 -.133E+01   -.294E+02 0.127E+02 0.232E+00   -.297E-04 -.974E-04 0.124E-03
   -.578E+02 0.250E+02 0.775E+01   0.884E+02 -.368E+02 -.847E+01   -.306E+02 0.118E+02 0.713E+00   0.904E-03 0.292E-03 -.755E-04
   -.526E+02 0.415E+02 0.357E+01   0.820E+02 -.544E+02 -.359E+01   -.294E+02 0.128E+02 0.166E-01   -.181E-03 -.309E-03 0.274E-03
   0.113E+02 0.668E+02 0.443E+01   -.760E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.410E+00   -.238E-03 -.339E-03 -.891E-04
   0.126E+02 0.709E+02 0.465E+01   -.847E+01 -.103E+03 -.553E+01   -.417E+01 0.317E+02 0.875E+00   -.195E-03 0.191E-03 -.340E-04
   0.917E+01 0.709E+02 0.128E+02   -.555E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.777E+00   -.112E-03 -.118E-03 -.244E-03
   -.983E+01 -.688E+02 -.656E+01   0.633E+01 0.101E+03 0.719E+01   0.349E+01 -.320E+02 -.632E+00   -.365E-03 -.235E-03 -.351E-05
   0.158E+02 -.549E+02 -.571E+01   -.234E+02 0.861E+02 0.599E+01   0.758E+01 -.312E+02 -.278E+00   0.948E-04 0.709E-03 -.976E-06
   -.115E+02 -.658E+02 -.443E+01   0.782E+01 0.976E+02 0.531E+01   0.370E+01 -.318E+02 -.871E+00   0.397E-04 -.495E-03 0.513E-04
   -.860E+02 0.132E+02 0.662E+01   0.115E+03 0.156E+01 -.782E+01   -.285E+02 -.148E+02 0.119E+01   -.719E-03 -.502E-03 -.303E-03
   -.846E+02 0.912E+01 0.163E+02   0.113E+03 0.614E+01 -.192E+02   -.283E+02 -.153E+02 0.286E+01   0.202E-03 0.136E-03 0.104E-03
   -.878E+02 0.176E+02 0.752E+01   0.116E+03 -.276E+01 -.842E+01   -.285E+02 -.148E+02 0.897E+00   0.629E-03 0.193E-03 -.790E-04
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.306E-03 -.325E-03 0.627E-04
   0.678E+02 0.102E+02 -.221E+02   -.941E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   -.298E-03 0.865E-04 -.455E-03
   0.854E+02 -.123E+02 0.160E+00   -.114E+03 -.252E+01 0.314E-01   0.285E+02 0.148E+02 -.190E+00   -.275E-03 -.140E-03 0.202E-03
   0.316E+02 -.811E+02 0.499E+01   -.586E+02 0.984E+02 -.603E+01   0.270E+02 -.172E+02 0.104E+01   -.125E-03 -.168E-03 -.128E-03
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.885E+01   0.272E+02 -.174E+02 0.225E+01   0.361E-03 -.467E-04 0.124E-03
   0.327E+02 -.866E+02 0.431E+01   -.600E+02 0.104E+03 -.494E+01   0.273E+02 -.174E+02 0.628E+00   0.253E-03 -.684E-04 -.464E-04
   -.330E+02 0.817E+02 -.262E+01   0.601E+02 -.991E+02 0.224E+01   -.271E+02 0.174E+02 0.378E+00   0.190E-04 -.128E-03 0.102E-03
   -.566E+02 0.515E+02 -.154E+01   0.850E+02 -.649E+02 0.252E+01   -.283E+02 0.134E+02 -.986E+00   0.551E-03 0.380E-04 -.319E-03
   -.324E+02 0.801E+02 0.981E+00   0.595E+02 -.974E+02 -.932E+00   -.271E+02 0.172E+02 -.495E-01   -.430E-03 -.165E-04 -.667E-04
   0.546E+02 0.675E+02 -.364E+01   -.560E+02 -.995E+02 0.387E+01   0.140E+01 0.320E+02 -.229E+00   -.102E-03 -.333E-03 0.333E-04
   0.630E+02 0.684E+02 -.809E+01   -.652E+02 -.100E+03 0.809E+01   0.214E+01 0.321E+02 0.128E-02   0.214E-03 0.615E-03 0.334E-04
   0.517E+02 0.638E+02 -.138E+02   -.529E+02 -.957E+02 0.163E+02   0.121E+01 0.319E+02 -.250E+01   0.109E-03 0.218E-03 0.781E-03
   -.522E+02 -.671E+02 0.879E+01   0.535E+02 0.992E+02 -.108E+02   -.133E+01 -.320E+02 0.203E+01   0.398E-04 -.116E-03 0.340E-03
   -.403E+02 -.662E+02 0.279E+02   0.406E+02 0.982E+02 -.339E+02   -.322E+00 -.320E+02 0.602E+01   0.206E-03 0.880E-03 -.807E-03
   -.547E+02 -.686E+02 0.120E+02   0.561E+02 0.101E+03 -.135E+02   -.143E+01 -.321E+02 0.156E+01   -.471E-04 -.764E-03 -.549E-03
   0.566E-03 0.953E-01 0.308E+02   0.165E+00 0.439E+00 -.637E+02   -.167E+00 -.536E+00 0.329E+02   -.190E-03 -.274E-03 -.230E-03
   -.203E+01 -.188E+00 0.197E+02   0.337E+01 0.349E+01 -.527E+02   -.133E+01 -.330E+01 0.330E+02   0.272E-03 0.446E-03 -.512E-03
   0.239E+01 0.248E+01 0.513E+02   -.214E+01 -.161E+01 -.842E+02   -.240E+00 -.865E+00 0.329E+02   0.295E-03 0.297E-03 -.311E-02
   -.395E+00 0.286E+00 0.276E+02   0.715E+00 0.371E+00 -.605E+02   -.320E+00 -.656E+00 0.329E+02   -.181E-04 0.393E-04 -.458E-03
   0.391E+02 0.891E+02 0.249E+01   -.494E+02 -.117E+03 -.250E+02   0.103E+02 0.283E+02 0.225E+02   -.405E-03 -.479E-04 0.406E-02
   0.482E+00 -.159E+00 0.354E+02   -.326E+00 0.884E+00 -.683E+02   -.157E+00 -.727E+00 0.329E+02   -.160E-03 -.305E-03 0.844E-03
   0.107E+03 0.471E+02 0.399E+01   -.105E+03 -.479E+02 -.389E+01   -.192E+01 0.805E+00 -.105E+00   0.157E-03 -.226E-03 -.326E-03
   0.101E+03 0.344E+02 -.285E+02   -.990E+02 -.354E+02 0.271E+02   -.185E+01 0.102E+01 0.142E+01   0.204E-03 0.176E-03 -.261E-03
   0.115E+03 0.553E+02 0.196E+02   -.113E+03 -.560E+02 -.187E+02   -.185E+01 0.697E+00 -.881E+00   -.302E-03 -.103E-03 -.360E-03
   -.108E+03 -.481E+02 -.485E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.753E+00 0.436E+00   0.202E-03 0.423E-04 0.453E-03
   -.124E+03 -.808E+02 -.892E+01   0.120E+03 0.796E+02 0.880E+01   0.318E+01 0.120E+01 0.119E+00   -.281E-03 0.416E-03 -.108E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.808E+00 -.554E+00   0.146E-03 -.281E-03 -.202E-03
   -.961E+02 0.689E+02 0.457E+01   0.957E+02 -.669E+02 -.454E+01   0.333E+00 -.207E+01 -.276E-01   0.157E-03 -.287E-03 -.172E-03
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.136E+02   0.282E+00 -.188E+01 0.865E+00   0.156E-03 0.227E-03 -.186E-03
   -.977E+02 0.769E+02 0.261E+02   0.976E+02 -.749E+02 -.254E+02   0.147E+00 -.204E+01 -.704E+00   0.524E-03 0.106E-03 -.395E-03
   0.922E+02 -.699E+02 -.267E+01   -.919E+02 0.678E+02 0.245E+01   -.302E+00 0.212E+01 0.217E+00   0.326E-04 -.158E-03 0.231E-03
   0.108E+03 -.376E+02 -.297E+01   -.106E+03 0.358E+02 0.322E+01   -.220E+01 0.182E+01 -.250E+00   -.281E-03 0.439E-03 0.184E-03
   0.956E+02 -.694E+02 0.139E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.213E+01 -.595E+00   0.959E-04 -.117E-03 0.268E-03
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.592E+01   0.162E+01 0.135E+01 -.142E+00   0.439E-04 -.124E-03 0.237E-04
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.141E+02   0.145E+01 0.144E+01 0.572E+00   -.147E-03 0.251E-03 0.107E-03
   -.644E+01 -.118E+03 0.350E+02   0.485E+01 0.117E+03 -.339E+02   0.160E+01 0.122E+01 -.105E+01   0.646E-04 0.555E-03 -.355E-03
   0.128E+02 0.113E+03 -.476E+01   -.112E+02 -.112E+03 0.437E+01   -.164E+01 -.129E+01 0.385E+00   0.308E-04 -.296E-04 0.146E-03
   -.587E+02 0.105E+03 -.746E+01   0.574E+02 -.103E+03 0.727E+01   0.130E+01 -.252E+01 0.188E+00   -.105E-02 0.702E-03 0.212E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.443E+00   -.119E-04 -.140E-03 0.160E-03
   0.683E+01 0.551E+01 -.713E+02   -.663E+01 -.540E+01 0.708E+02   -.197E+00 -.109E+00 0.550E+00   -.178E-04 -.916E-04 0.169E-03
   -.410E+01 -.188E+02 -.292E+02   0.386E+01 0.183E+02 0.302E+02   0.242E+00 0.532E+00 -.992E+00   0.655E-03 -.129E-03 -.400E-03
   0.278E+01 -.169E+01 -.448E+02   -.274E+01 0.163E+01 0.453E+02   -.426E-01 0.547E-01 -.446E+00   -.203E-03 -.195E-03 -.147E-03
   -.312E+00 0.703E+01 0.362E+02   0.422E+00 -.689E+01 -.371E+02   -.109E+00 -.141E+00 0.840E+00   0.379E-03 -.494E-04 0.154E-03
   0.311E+00 -.292E+01 0.635E+02   -.690E+00 0.313E+01 -.627E+02   0.379E+00 -.211E+00 -.828E+00   -.243E-03 0.373E-04 -.528E-03
   -.239E+01 -.364E+00 0.586E+02   0.234E+01 0.375E+00 -.584E+02   0.453E-01 -.114E-01 -.158E+00   -.460E-03 0.453E-03 -.868E-04
   0.337E+01 -.126E+01 -.599E+02   -.329E+01 0.122E+01 0.597E+02   -.766E-01 0.404E-01 0.160E+00   -.306E-03 -.184E-05 0.806E-04
   0.123E+02 -.146E+02 -.616E+02   -.124E+02 0.144E+02 0.609E+02   0.186E+00 0.168E+00 0.716E+00   0.330E-03 -.227E-04 0.696E-04
   0.433E+01 -.449E+01 -.382E+02   -.431E+01 0.445E+01 0.390E+02   -.254E-01 0.325E-01 -.822E+00   0.470E-03 -.695E-03 0.340E-03
   -.297E+01 0.355E+01 0.444E+02   0.295E+01 -.350E+01 -.448E+02   0.247E-01 -.479E-01 0.435E+00   -.118E-03 0.150E-03 0.497E-04
   -.878E+00 0.219E+02 0.327E+02   0.118E+01 -.218E+02 -.336E+02   -.305E+00 -.689E-01 0.889E+00   0.170E-03 0.228E-04 0.131E-03
   -.567E+01 -.200E+01 0.688E+02   0.551E+01 0.199E+01 -.683E+02   0.160E+00 0.169E-01 -.542E+00   -.683E-03 0.579E-03 -.117E-04
   0.997E+01 0.415E+02 0.219E+01   -.110E+02 -.408E+02 -.201E+01   0.101E+01 -.745E+00 -.176E+00   -.473E-03 -.609E-03 -.199E-03
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.452E+01   0.953E+00 -.676E+00 0.149E+00   0.917E-05 0.276E-03 -.434E-05
   0.839E+01 0.454E+02 0.366E+01   -.933E+01 -.447E+02 -.312E+01   0.944E+00 -.759E+00 -.537E+00   0.110E-03 0.224E-03 -.385E-03
   -.792E+01 -.424E+02 -.107E+01   0.890E+01 0.416E+02 0.891E+00   -.980E+00 0.811E+00 0.182E+00   -.270E-03 -.220E-03 -.550E-04
   -.170E+02 -.295E+02 -.695E+01   0.188E+02 0.285E+02 0.676E+01   -.182E+01 0.100E+01 0.190E+00   -.768E-04 0.303E-03 -.812E-04
   -.103E+02 -.405E+02 0.226E+01   0.114E+02 0.397E+02 -.187E+01   -.104E+01 0.795E+00 -.394E+00   -.297E-03 -.407E-03 0.157E-03
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.153E+01   0.152E+00 0.124E+01 -.948E-01   -.287E-03 -.353E-03 -.459E-04
   -.437E+02 -.176E+02 0.191E+01   0.434E+02 0.162E+02 -.241E+01   0.333E+00 0.134E+01 0.504E+00   -.603E-04 0.210E-03 -.272E-03
   -.439E+02 -.123E+02 0.722E+00   0.436E+02 0.112E+02 -.145E+00   0.260E+00 0.102E+01 -.577E+00   0.443E-03 -.130E-03 0.126E-03
   0.398E+02 0.132E+02 -.602E+00   -.396E+02 -.119E+02 0.626E+00   -.190E+00 -.128E+01 -.238E-01   -.292E-03 -.117E-03 0.809E-05
   0.452E+02 -.454E+01 -.159E+01   -.453E+02 0.661E+01 0.172E+01   0.994E-01 -.206E+01 -.132E+00   0.514E-03 0.646E-04 -.273E-03
   0.413E+02 0.130E+02 0.252E+01   -.411E+02 -.117E+02 -.211E+01   -.199E+00 -.135E+01 -.414E+00   -.913E-04 -.293E-03 -.378E-03
   0.311E+02 -.287E+02 -.122E-01   -.300E+02 0.293E+02 0.192E+00   -.113E+01 -.522E+00 -.179E+00   -.210E-03 -.645E-03 -.203E-03
   0.321E+02 -.293E+02 -.580E+01   -.312E+02 0.297E+02 0.547E+01   -.840E+00 -.407E+00 0.330E+00   0.286E-03 0.553E-03 -.144E-05
   0.286E+02 -.355E+02 0.207E+01   -.274E+02 0.361E+02 -.135E+01   -.115E+01 -.542E+00 -.720E+00   0.169E-03 0.621E-03 -.137E-04
   -.302E+02 0.280E+02 0.121E+01   0.291E+02 -.286E+02 -.139E+01   0.118E+01 0.537E+00 0.178E+00   0.249E-04 -.132E-03 0.246E-03
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.107E+02   0.965E-01 0.493E-01 -.223E+01   0.686E-03 0.858E-03 0.230E-03
   -.319E+02 0.277E+02 0.354E+01   0.307E+02 -.281E+02 -.316E+01   0.120E+01 0.447E+00 -.385E+00   -.698E-04 -.588E-03 0.101E-03
   0.569E+00 0.125E+01 -.748E+02   -.646E+00 -.138E+01 0.827E+02   0.774E-01 0.134E+00 -.786E+01   0.492E-05 0.378E-05 -.264E-05
   0.164E+01 -.740E+00 -.772E+02   -.138E+01 0.191E+01 0.852E+02   -.257E+00 -.117E+01 -.802E+01   -.130E-04 -.249E-04 0.136E-03
   0.213E+00 0.106E+01 -.749E+02   -.242E+00 -.121E+01 0.828E+02   0.278E-01 0.153E+00 -.785E+01   -.645E-05 0.925E-08 0.613E-04
   0.278E+00 0.928E+00 -.751E+02   -.316E+00 -.104E+01 0.830E+02   0.371E-01 0.113E+00 -.785E+01   -.247E-05 -.509E-05 0.614E-05
   -.782E+01 -.117E+02 0.228E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   0.292E-04 0.146E-04 0.169E-03
   0.653E+00 0.199E+01 -.739E+02   -.709E+00 -.225E+01 0.817E+02   0.572E-01 0.258E+00 -.783E+01   0.658E-05 0.132E-04 -.267E-03
   0.271E+01 0.722E+01 -.754E+02   -.304E+01 -.799E+01 0.833E+02   0.331E+00 0.779E+00 -.786E+01   0.815E-05 -.254E-04 -.130E-03
 -----------------------------------------------------------------------------------------------
   -.712E+01 -.148E+02 -.142E+03   0.564E-13 -.124E-12 0.995E-13   0.713E+01 0.148E+02 0.142E+03   0.729E-03 0.468E-03 -.289E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82654      0.69182      0.43177        -0.003418     -0.002784      0.000018
      2.75339      0.65061      7.37296         0.000905      0.001573     -0.000342
      2.82890      0.68587     14.24513         0.001143      0.002820     -0.001240
      1.89340      7.52654      6.37988        -0.000609      0.000232     -0.000754
      2.09932      7.58099     13.25256        -0.002940     -0.001123      0.000404
      1.90616      7.54268     20.20639         0.000494     -0.002479      0.000109
      7.56546      2.11643      0.44705        -0.000208     -0.001837     -0.000133
      7.64407      2.09453      7.38172        -0.001989      0.001038     -0.002216
      7.50611      2.13310     14.28501         0.003203      0.000434      0.000529
     -2.70483      6.12320      6.36459        -0.000966     -0.000200     -0.000952
     -2.90601      6.21469     13.21674         0.000482     -0.000239     -0.000802
     -2.73679      6.13235     20.18920        -0.001881     -0.001468     -0.000998
      3.94263      5.43725      0.41173        -0.000911     -0.003685     -0.001392
      3.93518      5.38784      7.32692         0.000890      0.003031      0.000032
      3.91389      5.31276     14.17599        -0.000912     -0.003054     -0.001996
      0.83026      2.92614      6.40954         0.000072     -0.000982      0.000516
      0.83975      2.92943     13.41403         0.007043      0.009276      0.002136
      0.83448      2.91334     20.23498        -0.000361      0.001915      0.001937
      1.91773      7.59904      3.88196        -0.001093     -0.001273     -0.000493
      1.93926      7.55400     10.76942         0.000939      0.002174      0.000467
      1.90066      7.57968     17.70361        -0.002710     -0.001386     -0.000609
      2.92899      0.72423      2.93303        -0.000578     -0.001883      0.000079
      3.00389      0.71865      9.87109        -0.000505      0.001152     -0.000381
      2.91563      0.67590     16.74720         0.001957     -0.000007     -0.001190
     -2.73004      6.15098      3.86348        -0.001401     -0.000904     -0.000356
     -2.74813      6.16498     10.73931         0.000159      0.000905     -0.000061
     -2.73224      6.14645     17.68690         0.001901     -0.000518     -0.001547
      7.45059      2.15804      2.94531        -0.001439     -0.001335      0.000179
      7.37044      2.16125      9.86467         0.000981      0.000232     -0.001990
      7.44007      2.14540     16.78318         0.000025     -0.000699      0.000019
      0.82535      2.73618      3.91229        -0.000341      0.000906      0.000033
      0.76465      2.43383     10.98287        -0.000792     -0.002636      0.004565
      0.81332      2.77042     17.74051        -0.000543     -0.006921      0.001940
      3.96068      5.43707      2.91405        -0.000854     -0.000984     -0.001077
      3.96756      5.38465      9.83401         0.001113      0.003017      0.000214
      3.95820      5.51633     16.68454         0.001061      0.007875     -0.003136
     -0.84439      4.03077      1.70336        -0.001365     -0.001330      0.000478
     -0.81997      3.99942      8.68912         0.001075     -0.000316     -0.000645
     -0.87054      4.02702     15.54076         0.000841      0.000381      0.001816
      5.62526      4.25134      5.10263        -0.000643     -0.000995      0.000056
      5.69992      4.16479     11.98526         0.004568     -0.001106     -0.000699
      5.61207      4.24983     18.92232        -0.001356     -0.000655     -0.002682
      1.71230      5.52856      1.67680        -0.001151     -0.001818     -0.000603
      1.71383      5.53501      8.59742         0.000588      0.001386     -0.000060
      1.70934      5.51008     15.47642         0.000874      0.001048      0.000200
      3.06334      2.74273      5.14252         0.000146     -0.000753     -0.000057
      3.05225      2.66516     12.08279         0.000698      0.003201     -0.001089
      3.06355      2.73836     18.95527         0.000022     -0.001883      0.001114
     -0.86027      6.99562      1.65401        -0.000657     -0.002560     -0.000374
     -0.83379      6.99565      8.55750        -0.000807      0.000950     -0.000428
     -0.87833      6.96042     15.43967        -0.000820      0.001132     -0.002362
      5.65926      1.28767      5.16773        -0.001849     -0.001065     -0.000967
      5.66010      1.24459     12.06650         0.000677      0.001643      0.000699
      5.64049      1.27326     18.98155         0.000246     -0.001337      0.001420
      5.03045      1.03378      1.61017        -0.001995     -0.001831     -0.001917
      5.01802      1.04672      8.44495         0.000652      0.000185      0.000808
      5.02671      0.99669     15.42777         0.000764     -0.000257     -0.001166
     -0.25194      7.25503      5.12204        -0.000653     -0.001712     -0.000165
     -0.12981      7.17700     12.13717        -0.000236      0.002438     -0.002247
     -0.25070      7.23627     18.95592        -0.001809     -0.001041      0.002029
      6.15005      3.84052      1.62649        -0.001357     -0.001305     -0.000467
      6.16758      3.84145      8.48210        -0.000258      0.001939      0.000531
      6.12535      3.84792     15.48515         0.001775     -0.000890     -0.000308
     -1.36588      4.42829      5.09934        -0.001087      0.000352     -0.000011
     -1.35965      4.55502     12.07198         0.002939      0.001555     -0.001056
     -1.37750      4.43426     18.93390        -0.000376     -0.001887     -0.000219
      3.15752      3.40780      1.67453        -0.000958     -0.002917      0.000861
      3.10627      3.38073      8.60704         0.001628      0.002217      0.000098
      3.16051      3.39110     15.58083         0.002009      0.002808      0.005729
      1.61655      4.86001      5.04156         0.000257     -0.000581      0.001245
      1.58217      4.72708     11.83326         0.001382      0.001417     -0.004926
      1.62865      4.86496     18.88078        -0.000525     -0.002233     -0.004123
      0.00402      0.00420      1.90376        -0.001417     -0.001702      0.000370
      4.75494      8.24222      8.79778         0.001253      0.002785      0.001399
      4.77636      8.28465     15.70757         0.001945      0.001276     -0.005812
     -0.00338     -0.00985      5.36675        -0.000380      0.000223     -0.000209
      9.64080      0.25507     12.09305        -0.001573      0.002663      0.009793
     -0.00031      0.00266     19.17036        -0.001128     -0.001930      0.001359
      1.19833      2.07236      1.67203        -0.001082     -0.001635      0.000408
      1.15001      2.03832      8.53285         0.001676      0.001988      0.001179
      1.21316      2.06196     15.58291         0.001740      0.002178      0.000419
      3.57373      6.19404      5.08591        -0.000027     -0.000094     -0.000666
      3.54579      6.07228     12.00004         0.000421      0.002807     -0.000117
      3.58367      6.19776     18.94324        -0.000744     -0.001559     -0.000812
      7.16305      0.00225      1.66124        -0.001317     -0.001382     -0.000280
      7.14128     -0.00797      8.51954         0.000942      0.000520     -0.000499
      7.16937     -0.00568     15.53088         0.000601     -0.000526     -0.000207
      2.38376      0.00104      5.09150        -0.000101     -0.000677     -0.000135
      2.64353     -0.02296     12.03395        -0.001484      0.001347     -0.000151
      2.39291     -0.00446     18.96296        -0.001425     -0.000720     -0.000243
     -3.58001      6.20271      1.64871        -0.000780     -0.001402     -0.000795
     -3.58526      6.19083      8.49749         0.000294      0.001767     -0.000023
      5.97229      6.21109     15.50169         0.002105     -0.000290     -0.001404
     -1.19878      2.06182      5.10336        -0.000062      0.000171     -0.000504
      7.93620      2.29766     12.06116        -0.002727      0.001955     -0.000689
     -1.19636      2.07330     18.98030        -0.000279     -0.001792      0.000415
      0.02187      5.48370      6.82267         0.000261      0.000044     -0.000207
      0.05296      5.40081     13.81953         0.002334      0.000979     -0.000561
      0.01531      5.48907     20.69135        -0.000305     -0.003206     -0.000276
      4.74968      2.81735      6.79063         0.000770     -0.000626     -0.000071
      4.72624      2.78412     13.80714        -0.000771      0.002216      0.000513
      4.76225      2.78446     20.66876        -0.000845      0.000019     -0.000248
      4.79286      2.73188      3.38385        -0.000827     -0.001809     -0.000371
      4.75713      2.70576     10.24875         0.000830      0.001006      0.000268
      4.79891      2.69991     17.26594         0.001471     -0.003489      0.000235
     -0.01587      5.55267      3.36475        -0.000062     -0.001634     -0.000105
     -0.01217      5.60473     10.25808         0.000239      0.001772     -0.000760
     -0.02095      5.54280     17.23381        -0.001352      0.002387     -0.000310
      3.67701      0.25423      1.65603        -0.000943     -0.001572     -0.000182
      3.67854      0.24976      8.54764         0.000172      0.000281     -0.000068
      3.67091      0.22184     15.47260         0.001407      0.000892     -0.000739
      1.10634      8.02613      5.13464        -0.000438     -0.001390     -0.000370
      1.20120      7.99522     12.06014        -0.001457     -0.000005      0.000449
      1.10383      8.01463     18.96815        -0.000619     -0.001059      0.000523
      7.50136      3.05829      1.68052        -0.000380     -0.001391      0.000644
      7.50671      3.05009      8.59046         0.001001      0.000106      0.000561
      7.47259      3.06177     15.53594         0.000529      0.000107      0.000210
     -2.71449      5.21649      5.10326         0.000213     -0.000142     -0.000027
     -2.75597      5.26822     12.00364         0.000403      0.000460     -0.000492
     -2.72882      5.21879     18.93753        -0.000624     -0.001235     -0.001255
      3.15785      4.97044      1.67093        -0.000528     -0.001685      0.000092
      3.14388      4.94347      8.58721         0.000707      0.002369     -0.000124
      3.15537      4.95079     15.49206         0.000521      0.001756      0.000381
      1.61667      3.29978      5.11955        -0.000268      0.000331      0.000227
      1.59658      3.19253     12.09157         0.004362      0.004077      0.005015
      1.62102      3.30508     18.95715         0.000040     -0.001602      0.000037
     -4.78924      8.24501      6.34451         0.000181      0.001012     -0.002388
      0.12893      0.42059     13.05899        -0.003013      0.000112      0.011326
     -0.00405     -0.01710     20.14920        -0.001638     -0.003480      0.001640
     -0.00074     -0.01047      2.88205        -0.001423     -0.002611     -0.000595
      0.41631      1.13825     11.60584        -0.001407      0.000396      0.011635
      4.76894      8.25262     16.68707         0.001607     -0.000278     -0.008528
      4.71405      8.14515      9.76776         0.002247      0.006556     -0.000900
 -----------------------------------------------------------------------------------
    total drift:                                0.004551     -0.009729      0.000341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75403237 eV

  energy  without entropy=     -941.75403237  energy(sigma->0) =     -941.75403237
 
 d Force = 0.7217493E-04[ 0.716E-04, 0.728E-04]  d Energy = 0.7129999E-04 0.875E-06
 d Force = 0.2027257E-01[ 0.203E-01, 0.203E-01]  d Ewald  = 0.2027177E-01 0.802E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42838     -2.22384     -0.10445
     -2.22384    -49.70619     -1.38835
     -0.10445     -1.38835    -48.88479
  FORCES: max atom, RMS     0.011841    0.003470
  FORCE total and by dimension    0.040023    0.011635
  Stress total and by dimension   84.967662   49.706194
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.773E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.1740
 eigenvalue spectrum of G is  0.2113  0.1366


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61484.66 KBytes
  max/ min on nodes  :       5769.10       4783.73

    ORTHCH:  cpu time    0.23: real time    0.24
     LOOP+:  cpu time    7.35: real time    7.38


----------------------------------------- Iteration  126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.64: real time    1.65
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.76: real time    1.76

 eigenvalue-minimisations  :  4608
 total energy-change (2. order) :-0.1191553E-04  (-0.4344422E-04)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737288 magnetization 

 Broyden mixing:
  rms(total) = 0.59493E-03    rms(broyden)= 0.59273E-03
  rms(prec ) = 0.60772E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99948531
  -Hartree energ DENC   =    -17330.00057340
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10881078
  PAW double counting   =    101792.73460233  -101788.95108007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71471955
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75404474 eV

  energy without entropy =     -941.75404474  energy(sigma->0) =     -941.75404474


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.72
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.13: real time    1.14

 eigenvalue-minimisations  :  4124
 total energy-change (2. order) :-0.1198670E-05  (-0.1470039E-05)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737278 magnetization 

 Broyden mixing:
  rms(total) = 0.22716E-03    rms(broyden)= 0.22638E-03
  rms(prec ) = 0.23624E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9614
  0.9614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99948531
  -Hartree energ DENC   =    -17330.00297967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10897959
  PAW double counting   =    101792.77581707  -101788.99229154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71248655
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75404594 eV

  energy without entropy =     -941.75404594  energy(sigma->0) =     -941.75404594


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.86: real time    0.86

 eigenvalue-minimisations  :  2429
 total energy-change (2. order) : 0.1208100E-06  (-0.4148164E-07)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737283 magnetization 

 Broyden mixing:
  rms(total) = 0.14165E-03    rms(broyden)= 0.14157E-03
  rms(prec ) = 0.14795E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6363
  1.0283  2.2443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99948531
  -Hartree energ DENC   =    -17330.00331947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10900757
  PAW double counting   =    101792.79372988  -101789.01020731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71217166
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75404582 eV

  energy without entropy =     -941.75404582  energy(sigma->0) =     -941.75404582


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.44: real time    0.44
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.80: real time    0.80

 eigenvalue-minimisations  :  2340
 total energy-change (2. order) : 0.1993612E-08  (-0.3451313E-07)
 number of electron     864.0000027 magnetization 
 augmentation part      122.8737283 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99948531
  -Hartree energ DENC   =    -17330.00340972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10902087
  PAW double counting   =    101792.81993715  -101789.03641148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71209780
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75404582 eV

  energy without entropy =     -941.75404582  energy(sigma->0) =     -941.75404582


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2350       2 -71.5237       3 -71.6046       4 -71.3371       5 -71.8463
       6 -71.2633       7 -71.2311       8 -71.4961       9 -71.6615      10 -71.3208
      11 -71.7923      12 -71.2456      13 -71.2340      14 -71.5247      15 -71.6300
      16 -71.3454      17 -71.8282      18 -71.2718      19 -71.2866      20 -71.8234
      21 -71.3477      22 -71.2070      23 -71.6022      24 -71.4728      25 -71.3035
      26 -71.8193      27 -71.3350      28 -71.2175      29 -71.6583      30 -71.5073
      31 -71.2890      32 -72.2981      33 -71.3595      34 -71.2027      35 -71.6032
      36 -71.4611      37 -71.4495      38 -71.8003      39 -71.7709      40 -71.5453
      41 -72.1143      42 -71.5350      43 -71.4416      44 -71.7513      45 -71.7880
      46 -71.5557      47 -72.0717      48 -71.5407      49 -71.4513      50 -71.7832
      51 -71.7549      52 -71.5326      53 -72.1418      54 -71.5438      55 -71.4277
      56 -71.7449      57 -71.7370      58 -71.5084      59 -72.1721      60 -71.5137
      61 -71.4265      62 -71.7433      63 -71.7438      64 -71.5128      65 -72.1353
      66 -71.5018      67 -71.4243      68 -71.7644      69 -71.7489      70 -71.5232
      71 -72.1530      72 -71.5156      73 -70.9000      74 -71.2891      75 -71.2022
      76 -70.9972      77 -73.8255      78 -70.9703      79 -44.2964      80 -44.7701
      81 -44.5168      82 -44.4133      83 -45.2993      84 -44.4161      85 -44.3097
      86 -44.5970      87 -44.6111      88 -44.4044      89 -45.0086      90 -44.3765
      91 -44.3070      92 -44.5941      93 -44.6229      94 -44.3903      95 -45.1444
      96 -44.3700      97 -44.8462      98 -45.0295      99 -44.6469     100 -44.6996
     101 -45.0317     102 -44.5733     103 -44.6606     104 -45.1032     105 -44.7788
     106 -44.5649     107 -44.9689     108 -44.7405     109 -86.2651     110 -86.5948
     111 -86.5781     112 -86.3531     113 -86.9211     114 -86.3509     115 -86.2671
     116 -86.6087     117 -86.5976     118 -86.3542     119 -86.8881     120 -86.3420
     121 -86.2616     122 -86.5975     123 -86.5930     124 -86.3645     125 -87.0195
     126 -86.3561     127 -35.7337     128 -37.7322     129 -35.6788     130 -35.6263
     131 -36.4003     132 -35.8998     133 -36.1038
 
 
 
 E-fermi :   2.3138     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2128      2.00000
      4     -36.1533      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0959      2.00000
      8     -35.9537      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7366      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5020      2.00000
     27     -35.4960      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4210      2.00000
     31     -18.7862      2.00000
     32     -18.6427      2.00000
     33     -18.6136      2.00000
     34     -18.4031      2.00000
     35     -18.3523      2.00000
     36     -18.3156      2.00000
     37     -18.3040      2.00000
     38     -18.2826      2.00000
     39     -18.2386      2.00000
     40     -18.2253      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0214      2.00000
     46     -18.0127      2.00000
     47     -17.9639      2.00000
     48     -17.8836      2.00000
     49     -17.8826      2.00000
     50     -17.7012      2.00000
     51     -17.6134      2.00000
     52     -17.5690      2.00000
     53     -17.5326      2.00000
     54     -17.4995      2.00000
     55     -17.4595      2.00000
     56     -17.4360      2.00000
     57     -17.4186      2.00000
     58     -17.3643      2.00000
     59     -17.3537      2.00000
     60     -17.3454      2.00000
     61     -17.2987      2.00000
     62     -17.2885      2.00000
     63     -17.2797      2.00000
     64     -17.2631      2.00000
     65     -17.2297      2.00000
     66     -17.1947      2.00000
     67     -17.1892      2.00000
     68     -17.1817      2.00000
     69     -17.1752      2.00000
     70     -17.1683      2.00000
     71     -17.1535      2.00000
     72     -17.1323      2.00000
     73     -17.1077      2.00000
     74     -17.0970      2.00000
     75     -17.0757      2.00000
     76     -17.0596      2.00000
     77     -17.0567      2.00000
     78     -17.0503      2.00000
     79     -17.0493      2.00000
     80     -17.0350      2.00000
     81     -17.0081      2.00000
     82     -17.0039      2.00000
     83     -16.9992      2.00000
     84     -16.9915      2.00000
     85     -16.9736      2.00000
     86     -16.9679      2.00000
     87     -16.9519      2.00000
     88     -16.9502      2.00000
     89     -16.9435      2.00000
     90     -16.9355      2.00000
     91     -16.9097      2.00000
     92     -16.9020      2.00000
     93     -16.8894      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8637      2.00000
     98     -16.8476      2.00000
     99     -16.8346      2.00000
    100     -16.8268      2.00000
    101     -16.8233      2.00000
    102     -16.8204      2.00000
    103     -16.8172      2.00000
    104     -16.7884      2.00000
    105     -16.7766      2.00000
    106     -16.7698      2.00000
    107     -16.7626      2.00000
    108     -16.7577      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7218      2.00000
    112     -16.7080      2.00000
    113     -16.6924      2.00000
    114     -16.6895      2.00000
    115     -16.6878      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6627      2.00000
    120     -16.6532      2.00000
    121     -16.6360      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5729      2.00000
    126     -16.5642      2.00000
    127     -16.5558      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5398      2.00000
    131     -16.5371      2.00000
    132     -16.4620      2.00000
    133     -16.4577      2.00000
    134     -16.4423      2.00000
    135     -16.4308      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3409      2.00000
    140     -15.8846      2.00000
    141     -15.7439      2.00000
    142     -15.7379      2.00000
    143     -15.7142      2.00000
    144     -15.5898      2.00000
    145     -15.5702      2.00000
    146     -15.5318      2.00000
    147     -15.4662      2.00000
    148     -15.4347      2.00000
    149     -15.4070      2.00000
    150     -15.3865      2.00000
    151     -15.3768      2.00000
    152     -15.3682      2.00000
    153     -15.3653      2.00000
    154     -15.3501      2.00000
    155     -15.3060      2.00000
    156     -15.2733      2.00000
    157     -15.2689      2.00000
    158     -15.2263      2.00000
    159     -15.2171      2.00000
    160     -15.2106      2.00000
    161     -15.2025      2.00000
    162     -15.1919      2.00000
    163     -15.1810      2.00000
    164     -15.1760      2.00000
    165     -15.1572      2.00000
    166     -15.1525      2.00000
    167     -15.1450      2.00000
    168     -15.1312      2.00000
    169     -15.1271      2.00000
    170     -15.0930      2.00000
    171     -15.0838      2.00000
    172     -15.0694      2.00000
    173     -15.0581      2.00000
    174     -15.0564      2.00000
    175     -15.0256      2.00000
    176     -14.9787      2.00000
    177     -14.9719      2.00000
    178     -14.9681      2.00000
    179     -14.9577      2.00000
    180     -14.9522      2.00000
    181     -14.9478      2.00000
    182     -14.9347      2.00000
    183     -14.9313      2.00000
    184     -14.9260      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8485      2.00000
    188     -14.8387      2.00000
    189     -14.8351      2.00000
    190     -14.8338      2.00000
    191     -14.8124      2.00000
    192     -14.7568      2.00000
    193     -14.7542      2.00000
    194     -14.7480      2.00000
    195     -14.7424      2.00000
    196     -14.5692      2.00000
    197     -14.5387      2.00000
    198     -14.4485      2.00000
    199      -6.5146      2.00000
    200      -5.5324      2.00000
    201      -5.2639      2.00000
    202      -5.2258      2.00000
    203      -5.1544      2.00000
    204      -5.1231      2.00000
    205      -4.9765      2.00000
    206      -4.9543      2.00000
    207      -4.9395      2.00000
    208      -4.9249      2.00000
    209      -4.9145      2.00000
    210      -4.8147      2.00000
    211      -4.7349      2.00000
    212      -4.7287      2.00000
    213      -4.6805      2.00000
    214      -4.6716      2.00000
    215      -4.6426      2.00000
    216      -4.5867      2.00000
    217      -4.5864      2.00000
    218      -3.5752      2.00000
    219      -3.3849      2.00000
    220      -3.3307      2.00000
    221      -3.2343      2.00000
    222      -3.1854      2.00000
    223      -3.0915      2.00000
    224      -3.0858      2.00000
    225      -3.0661      2.00000
    226      -3.0440      2.00000
    227      -3.0240      2.00000
    228      -3.0164      2.00000
    229      -2.9822      2.00000
    230      -2.9317      2.00000
    231      -2.9190      2.00000
    232      -2.8919      2.00000
    233      -2.8752      2.00000
    234      -2.8416      2.00000
    235      -2.8308      2.00000
    236      -2.8289      2.00000
    237      -2.8141      2.00000
    238      -2.8115      2.00000
    239      -2.7899      2.00000
    240      -2.7640      2.00000
    241      -2.7487      2.00000
    242      -2.7447      2.00000
    243      -2.7243      2.00000
    244      -2.7124      2.00000
    245      -2.6625      2.00000
    246      -2.6616      2.00000
    247      -2.6407      2.00000
    248      -2.6331      2.00000
    249      -2.6209      2.00000
    250      -2.6137      2.00000
    251      -2.5990      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5290      2.00000
    255      -2.5269      2.00000
    256      -2.5205      2.00000
    257      -2.4711      2.00000
    258      -2.4589      2.00000
    259      -2.4402      2.00000
    260      -2.4368      2.00000
    261      -2.3600      2.00000
    262      -2.3553      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3321      2.00000
    266      -2.3186      2.00000
    267      -2.2948      2.00000
    268      -2.2932      2.00000
    269      -2.2899      2.00000
    270      -2.2132      2.00000
    271      -2.1927      2.00000
    272      -2.1904      2.00000
    273      -2.1655      2.00000
    274      -2.1642      2.00000
    275      -2.0870      2.00000
    276      -1.9422      2.00000
    277      -1.6290      2.00000
    278      -1.4510      2.00000
    279      -1.3575      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0544      2.00000
    283      -1.0434      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8954      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8253      2.00000
    291      -0.8000      2.00000
    292      -0.7478      2.00000
    293      -0.7259      2.00000
    294      -0.7119      2.00000
    295      -0.7005      2.00000
    296      -0.6763      2.00000
    297      -0.6320      2.00000
    298      -0.6193      2.00000
    299      -0.6064      2.00000
    300      -0.6008      2.00000
    301      -0.5782      2.00000
    302      -0.5742      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5176      2.00000
    306      -0.5151      2.00000
    307      -0.4558      2.00000
    308      -0.4448      2.00000
    309      -0.4305      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3939      2.00000
    314      -0.3833      2.00000
    315      -0.3781      2.00000
    316      -0.3554      2.00000
    317      -0.3068      2.00000
    318      -0.2942      2.00000
    319      -0.2796      2.00000
    320      -0.2754      2.00000
    321      -0.2507      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2342      2.00000
    325      -0.1811      2.00000
    326      -0.1780      2.00000
    327      -0.1713      2.00000
    328      -0.1276      2.00000
    329      -0.1181      2.00000
    330      -0.1134      2.00000
    331      -0.1067      2.00000
    332      -0.1017      2.00000
    333      -0.0898      2.00000
    334      -0.0834      2.00000
    335      -0.0345      2.00000
    336      -0.0145      2.00000
    337      -0.0036      2.00000
    338       0.0092      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1246      2.00000
    343       0.1405      2.00000
    344       0.1572      2.00000
    345       0.1963      2.00000
    346       0.1995      2.00000
    347       0.2150      2.00000
    348       0.2229      2.00000
    349       0.2494      2.00000
    350       0.2562      2.00000
    351       0.2662      2.00000
    352       0.2915      2.00000
    353       0.2995      2.00000
    354       0.3170      2.00000
    355       0.3688      2.00000
    356       0.3760      2.00000
    357       0.3973      2.00000
    358       0.4020      2.00000
    359       0.4155      2.00000
    360       0.4291      2.00000
    361       0.4443      2.00000
    362       0.4465      2.00000
    363       0.5162      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6487      2.00000
    367       0.6508      2.00000
    368       0.7290      2.00000
    369       0.7770      2.00000
    370       0.8170      2.00000
    371       0.8442      2.00000
    372       0.8806      2.00000
    373       0.8888      2.00000
    374       0.9089      2.00000
    375       0.9527      2.00000
    376       0.9825      2.00000
    377       0.9878      2.00000
    378       1.0066      2.00000
    379       1.0324      2.00000
    380       1.0711      2.00000
    381       1.0959      2.00000
    382       1.1177      2.00000
    383       1.1346      2.00000
    384       1.1400      2.00000
    385       1.1575      2.00000
    386       1.1634      2.00000
    387       1.2166      2.00000
    388       1.2233      2.00000
    389       1.2340      2.00000
    390       1.2430      2.00000
    391       1.2592      2.00000
    392       1.2678      2.00000
    393       1.2766      2.00000
    394       1.2823      2.00000
    395       1.3275      2.00000
    396       1.3376      2.00000
    397       1.3777      2.00000
    398       1.3923      2.00000
    399       1.4232      2.00000
    400       1.4391      2.00000
    401       1.4468      2.00000
    402       1.4574      2.00000
    403       1.4631      2.00000
    404       1.4685      2.00000
    405       1.4795      2.00000
    406       1.4982      2.00000
    407       1.5055      2.00000
    408       1.5388      2.00000
    409       1.5513      2.00000
    410       1.5574      2.00000
    411       1.5764      2.00000
    412       1.5822      2.00000
    413       1.6012      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6509      2.00000
    417       1.6640      2.00000
    418       1.6899      2.00000
    419       1.7152      2.00000
    420       1.7445      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8076      2.00000
    424       1.8110      2.00000
    425       1.8347      2.00000
    426       1.8792      2.00000
    427       1.9103      2.00000
    428       1.9161      2.00000
    429       1.9244      2.00000
    430       1.9909      2.00000
    431       1.9925      2.00000
    432       2.0130      2.00000
    433       6.8275      0.00000
    434       7.6271      0.00000
    435       7.7319      0.00000
    436       8.0568      0.00000
    437       8.1469      0.00000
    438       8.1964      0.00000
    439       8.2251      0.00000
    440       8.4045      0.00000
    441       8.4538      0.00000
    442       8.5005      0.00000
    443       8.5252      0.00000
    444       8.5586      0.00000
    445       8.5680      0.00000
    446       8.5748      0.00000
    447       8.6107      0.00000
    448       8.6626      0.00000
    449       8.6774      0.00000
    450       8.7044      0.00000
    451       8.7125      0.00000
    452       8.7505      0.00000
    453       8.7664      0.00000
    454       8.7724      0.00000
    455       8.8365      0.00000
    456       8.8436      0.00000
    457       8.8589      0.00000
    458       8.8619      0.00000
    459       8.9020      0.00000
    460       8.9300      0.00000
    461       8.9384      0.00000
    462       8.9508      0.00000
    463       8.9608      0.00000
    464       8.9774      0.00000
    465       8.9869      0.00000
    466       8.9983      0.00000
    467       9.0428      0.00000
    468       9.0751      0.00000
    469       9.1154      0.00000
    470       9.1246      0.00000
    471       9.1408      0.00000
    472       9.1695      0.00000
    473       9.1809      0.00000
    474       9.2046      0.00000
    475       9.2203      0.00000
    476       9.2368      0.00000
    477       9.2674      0.00000
    478       9.2739      0.00000
    479       9.2894      0.00000
    480       9.3095      0.00000
    481       9.3141      0.00000
    482       9.3216      0.00000
    483       9.3311      0.00000
    484       9.3509      0.00000
    485       9.3652      0.00000
    486       9.3885      0.00000
    487       9.4007      0.00000
    488       9.4236      0.00000
    489       9.4454      0.00000
    490       9.4543      0.00000
    491       9.4630      0.00000
    492       9.4788      0.00000
    493       9.4896      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5221      0.00000
    497       9.5350      0.00000
    498       9.5513      0.00000
    499       9.5819      0.00000
    500       9.5901      0.00000
    501       9.6008      0.00000
    502       9.6265      0.00000
    503       9.6289      0.00000
    504       9.6532      0.00000
    505       9.6657      0.00000
    506       9.6781      0.00000
    507       9.6838      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7376      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8018      0.00000
    516       9.8067      0.00000
    517       9.8164      0.00000
    518       9.8373      0.00000
    519       9.8563      0.00000
    520       9.8615      0.00000
    521       9.8790      0.00000
    522       9.8878      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2128      2.00000
      4     -36.1533      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0959      2.00000
      8     -35.9537      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7366      2.00000
     17     -35.7245      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5020      2.00000
     27     -35.4960      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4210      2.00000
     31     -18.8099      2.00000
     32     -18.6934      2.00000
     33     -18.5603      2.00000
     34     -18.3713      2.00000
     35     -18.3560      2.00000
     36     -18.3225      2.00000
     37     -18.3150      2.00000
     38     -18.2532      2.00000
     39     -18.2379      2.00000
     40     -18.1953      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0446      2.00000
     44     -18.0316      2.00000
     45     -18.0091      2.00000
     46     -17.9922      2.00000
     47     -17.9814      2.00000
     48     -17.9124      2.00000
     49     -17.8507      2.00000
     50     -17.6754      2.00000
     51     -17.6429      2.00000
     52     -17.5393      2.00000
     53     -17.5255      2.00000
     54     -17.5058      2.00000
     55     -17.4781      2.00000
     56     -17.4520      2.00000
     57     -17.3908      2.00000
     58     -17.3702      2.00000
     59     -17.3357      2.00000
     60     -17.3266      2.00000
     61     -17.3149      2.00000
     62     -17.3041      2.00000
     63     -17.2874      2.00000
     64     -17.2304      2.00000
     65     -17.2143      2.00000
     66     -17.2060      2.00000
     67     -17.2007      2.00000
     68     -17.1841      2.00000
     69     -17.1781      2.00000
     70     -17.1666      2.00000
     71     -17.1526      2.00000
     72     -17.1454      2.00000
     73     -17.1215      2.00000
     74     -17.1102      2.00000
     75     -17.0817      2.00000
     76     -17.0698      2.00000
     77     -17.0646      2.00000
     78     -17.0409      2.00000
     79     -17.0396      2.00000
     80     -17.0220      2.00000
     81     -17.0172      2.00000
     82     -17.0101      2.00000
     83     -16.9965      2.00000
     84     -16.9904      2.00000
     85     -16.9807      2.00000
     86     -16.9666      2.00000
     87     -16.9626      2.00000
     88     -16.9569      2.00000
     89     -16.9452      2.00000
     90     -16.9288      2.00000
     91     -16.9203      2.00000
     92     -16.9150      2.00000
     93     -16.8991      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8608      2.00000
     97     -16.8559      2.00000
     98     -16.8484      2.00000
     99     -16.8410      2.00000
    100     -16.8232      2.00000
    101     -16.8181      2.00000
    102     -16.8081      2.00000
    103     -16.8072      2.00000
    104     -16.7919      2.00000
    105     -16.7833      2.00000
    106     -16.7741      2.00000
    107     -16.7595      2.00000
    108     -16.7549      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7128      2.00000
    113     -16.7061      2.00000
    114     -16.7035      2.00000
    115     -16.6905      2.00000
    116     -16.6883      2.00000
    117     -16.6732      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6204      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5537      2.00000
    129     -16.5476      2.00000
    130     -16.5366      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4662      2.00000
    134     -16.4351      2.00000
    135     -16.4263      2.00000
    136     -16.4024      2.00000
    137     -16.3943      2.00000
    138     -16.3636      2.00000
    139     -16.3346      2.00000
    140     -15.8717      2.00000
    141     -15.7651      2.00000
    142     -15.7481      2.00000
    143     -15.6719      2.00000
    144     -15.5795      2.00000
    145     -15.5483      2.00000
    146     -15.5263      2.00000
    147     -15.4936      2.00000
    148     -15.4581      2.00000
    149     -15.4059      2.00000
    150     -15.3897      2.00000
    151     -15.3762      2.00000
    152     -15.3684      2.00000
    153     -15.3582      2.00000
    154     -15.3415      2.00000
    155     -15.3020      2.00000
    156     -15.2895      2.00000
    157     -15.2787      2.00000
    158     -15.2455      2.00000
    159     -15.2137      2.00000
    160     -15.2062      2.00000
    161     -15.2003      2.00000
    162     -15.1960      2.00000
    163     -15.1896      2.00000
    164     -15.1794      2.00000
    165     -15.1731      2.00000
    166     -15.1671      2.00000
    167     -15.1497      2.00000
    168     -15.1393      2.00000
    169     -15.1074      2.00000
    170     -15.0948      2.00000
    171     -15.0774      2.00000
    172     -15.0690      2.00000
    173     -15.0493      2.00000
    174     -15.0403      2.00000
    175     -15.0303      2.00000
    176     -15.0074      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9364      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8949      2.00000
    185     -14.8817      2.00000
    186     -14.8675      2.00000
    187     -14.8560      2.00000
    188     -14.8450      2.00000
    189     -14.8281      2.00000
    190     -14.8220      2.00000
    191     -14.7904      2.00000
    192     -14.7654      2.00000
    193     -14.7548      2.00000
    194     -14.7399      2.00000
    195     -14.7231      2.00000
    196     -14.5572      2.00000
    197     -14.5286      2.00000
    198     -14.4515      2.00000
    199      -6.5231      2.00000
    200      -5.4196      2.00000
    201      -5.3324      2.00000
    202      -5.2456      2.00000
    203      -5.0850      2.00000
    204      -5.0780      2.00000
    205      -4.9955      2.00000
    206      -4.9766      2.00000
    207      -4.9540      2.00000
    208      -4.9330      2.00000
    209      -4.8819      2.00000
    210      -4.8023      2.00000
    211      -4.7878      2.00000
    212      -4.7451      2.00000
    213      -4.6975      2.00000
    214      -4.6774      2.00000
    215      -4.6642      2.00000
    216      -4.6008      2.00000
    217      -4.5333      2.00000
    218      -3.7064      2.00000
    219      -3.4737      2.00000
    220      -3.3766      2.00000
    221      -3.2546      2.00000
    222      -3.2058      2.00000
    223      -3.1529      2.00000
    224      -3.1336      2.00000
    225      -3.1097      2.00000
    226      -3.0919      2.00000
    227      -3.0590      2.00000
    228      -3.0141      2.00000
    229      -3.0025      2.00000
    230      -2.9602      2.00000
    231      -2.9575      2.00000
    232      -2.9498      2.00000
    233      -2.9352      2.00000
    234      -2.8988      2.00000
    235      -2.8556      2.00000
    236      -2.8326      2.00000
    237      -2.7914      2.00000
    238      -2.7724      2.00000
    239      -2.7679      2.00000
    240      -2.7363      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7016      2.00000
    244      -2.6954      2.00000
    245      -2.6903      2.00000
    246      -2.6680      2.00000
    247      -2.6422      2.00000
    248      -2.6312      2.00000
    249      -2.6226      2.00000
    250      -2.5889      2.00000
    251      -2.5813      2.00000
    252      -2.5781      2.00000
    253      -2.5649      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4895      2.00000
    257      -2.4793      2.00000
    258      -2.4433      2.00000
    259      -2.4173      2.00000
    260      -2.3917      2.00000
    261      -2.3880      2.00000
    262      -2.3738      2.00000
    263      -2.3418      2.00000
    264      -2.3325      2.00000
    265      -2.2934      2.00000
    266      -2.2852      2.00000
    267      -2.2509      2.00000
    268      -2.2160      2.00000
    269      -2.1999      2.00000
    270      -2.1860      2.00000
    271      -2.1747      2.00000
    272      -2.1478      2.00000
    273      -2.1208      2.00000
    274      -2.0795      2.00000
    275      -2.0224      2.00000
    276      -1.9442      2.00000
    277      -1.6218      2.00000
    278      -1.4827      2.00000
    279      -1.2252      2.00000
    280      -1.1516      2.00000
    281      -1.0902      2.00000
    282      -1.0348      2.00000
    283      -1.0036      2.00000
    284      -0.9890      2.00000
    285      -0.9587      2.00000
    286      -0.8692      2.00000
    287      -0.8509      2.00000
    288      -0.8377      2.00000
    289      -0.8092      2.00000
    290      -0.7845      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6908      2.00000
    296      -0.6824      2.00000
    297      -0.6762      2.00000
    298      -0.6368      2.00000
    299      -0.6215      2.00000
    300      -0.6074      2.00000
    301      -0.5843      2.00000
    302      -0.5589      2.00000
    303      -0.5509      2.00000
    304      -0.5440      2.00000
    305      -0.5321      2.00000
    306      -0.4893      2.00000
    307      -0.4633      2.00000
    308      -0.4575      2.00000
    309      -0.4468      2.00000
    310      -0.4269      2.00000
    311      -0.4071      2.00000
    312      -0.3806      2.00000
    313      -0.3691      2.00000
    314      -0.3630      2.00000
    315      -0.3448      2.00000
    316      -0.3343      2.00000
    317      -0.3073      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2317      2.00000
    324      -0.2241      2.00000
    325      -0.2172      2.00000
    326      -0.1943      2.00000
    327      -0.1813      2.00000
    328      -0.1653      2.00000
    329      -0.1587      2.00000
    330      -0.1325      2.00000
    331      -0.1190      2.00000
    332      -0.1180      2.00000
    333      -0.0870      2.00000
    334      -0.0754      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0006      2.00000
    338       0.0087      2.00000
    339       0.0308      2.00000
    340       0.0419      2.00000
    341       0.0598      2.00000
    342       0.0753      2.00000
    343       0.0847      2.00000
    344       0.1235      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2031      2.00000
    348       0.2123      2.00000
    349       0.2265      2.00000
    350       0.2336      2.00000
    351       0.2571      2.00000
    352       0.2787      2.00000
    353       0.3021      2.00000
    354       0.3299      2.00000
    355       0.3452      2.00000
    356       0.3778      2.00000
    357       0.4102      2.00000
    358       0.4232      2.00000
    359       0.4602      2.00000
    360       0.4749      2.00000
    361       0.4908      2.00000
    362       0.5312      2.00000
    363       0.5474      2.00000
    364       0.5578      2.00000
    365       0.6514      2.00000
    366       0.6704      2.00000
    367       0.6814      2.00000
    368       0.7037      2.00000
    369       0.7217      2.00000
    370       0.7555      2.00000
    371       0.8342      2.00000
    372       0.8581      2.00000
    373       0.9065      2.00000
    374       0.9220      2.00000
    375       0.9746      2.00000
    376       1.0075      2.00000
    377       1.0122      2.00000
    378       1.0479      2.00000
    379       1.0538      2.00000
    380       1.0916      2.00000
    381       1.1065      2.00000
    382       1.1146      2.00000
    383       1.1565      2.00000
    384       1.1648      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2200      2.00000
    388       1.2349      2.00000
    389       1.2520      2.00000
    390       1.2661      2.00000
    391       1.2729      2.00000
    392       1.2872      2.00000
    393       1.2917      2.00000
    394       1.3186      2.00000
    395       1.3377      2.00000
    396       1.3465      2.00000
    397       1.3682      2.00000
    398       1.3735      2.00000
    399       1.3977      2.00000
    400       1.4023      2.00000
    401       1.4138      2.00000
    402       1.4320      2.00000
    403       1.4420      2.00000
    404       1.4700      2.00000
    405       1.4742      2.00000
    406       1.4830      2.00000
    407       1.4982      2.00000
    408       1.5094      2.00000
    409       1.5128      2.00000
    410       1.5432      2.00000
    411       1.5522      2.00000
    412       1.5698      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6261      2.00000
    417       1.6501      2.00000
    418       1.6527      2.00000
    419       1.6933      2.00000
    420       1.6993      2.00000
    421       1.7152      2.00000
    422       1.7466      2.00000
    423       1.7659      2.00000
    424       1.7874      2.00000
    425       1.8020      2.00000
    426       1.8238      2.00000
    427       1.8299      2.00000
    428       1.8784      2.00000
    429       1.9335      2.00000
    430       1.9692      2.00000
    431       1.9915      2.00000
    432       2.0459      2.00000
    433       7.2551      0.00000
    434       7.9472      0.00000
    435       8.0125      0.00000
    436       8.0717      0.00000
    437       8.0806      0.00000
    438       8.1602      0.00000
    439       8.2374      0.00000
    440       8.3494      0.00000
    441       8.4076      0.00000
    442       8.4382      0.00000
    443       8.4768      0.00000
    444       8.5106      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6103      0.00000
    448       8.6280      0.00000
    449       8.6644      0.00000
    450       8.6693      0.00000
    451       8.7162      0.00000
    452       8.7428      0.00000
    453       8.7668      0.00000
    454       8.8014      0.00000
    455       8.8152      0.00000
    456       8.8287      0.00000
    457       8.8630      0.00000
    458       8.8848      0.00000
    459       8.9059      0.00000
    460       8.9145      0.00000
    461       8.9507      0.00000
    462       8.9797      0.00000
    463       8.9969      0.00000
    464       9.0052      0.00000
    465       9.0330      0.00000
    466       9.0437      0.00000
    467       9.0720      0.00000
    468       9.0897      0.00000
    469       9.1109      0.00000
    470       9.1258      0.00000
    471       9.1477      0.00000
    472       9.1654      0.00000
    473       9.1768      0.00000
    474       9.2034      0.00000
    475       9.2199      0.00000
    476       9.2298      0.00000
    477       9.2381      0.00000
    478       9.2562      0.00000
    479       9.2610      0.00000
    480       9.2714      0.00000
    481       9.3008      0.00000
    482       9.3142      0.00000
    483       9.3321      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3981      0.00000
    488       9.4031      0.00000
    489       9.4150      0.00000
    490       9.4219      0.00000
    491       9.4376      0.00000
    492       9.4415      0.00000
    493       9.4638      0.00000
    494       9.4805      0.00000
    495       9.4952      0.00000
    496       9.5103      0.00000
    497       9.5286      0.00000
    498       9.5348      0.00000
    499       9.5522      0.00000
    500       9.5655      0.00000
    501       9.5738      0.00000
    502       9.6019      0.00000
    503       9.6090      0.00000
    504       9.6143      0.00000
    505       9.6246      0.00000
    506       9.6382      0.00000
    507       9.6436      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6860      0.00000
    511       9.7070      0.00000
    512       9.7119      0.00000
    513       9.7130      0.00000
    514       9.7325      0.00000
    515       9.7664      0.00000
    516       9.7815      0.00000
    517       9.8060      0.00000
    518       9.8214      0.00000
    519       9.8423      0.00000
    520       9.8507      0.00000
    521       9.8566      0.00000
    522       9.8813      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2128      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0959      2.00000
      8     -35.9537      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7366      2.00000
     17     -35.7246      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5020      2.00000
     27     -35.4960      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4210      2.00000
     31     -18.8179      2.00000
     32     -18.6499      2.00000
     33     -18.6006      2.00000
     34     -18.3731      2.00000
     35     -18.3533      2.00000
     36     -18.3230      2.00000
     37     -18.3076      2.00000
     38     -18.2612      2.00000
     39     -18.2265      2.00000
     40     -18.2068      2.00000
     41     -18.1147      2.00000
     42     -18.1031      2.00000
     43     -18.0379      2.00000
     44     -18.0297      2.00000
     45     -18.0166      2.00000
     46     -17.9938      2.00000
     47     -17.9832      2.00000
     48     -17.9132      2.00000
     49     -17.8497      2.00000
     50     -17.6538      2.00000
     51     -17.6287      2.00000
     52     -17.5712      2.00000
     53     -17.5241      2.00000
     54     -17.4878      2.00000
     55     -17.4690      2.00000
     56     -17.4313      2.00000
     57     -17.4188      2.00000
     58     -17.3933      2.00000
     59     -17.3542      2.00000
     60     -17.3289      2.00000
     61     -17.3110      2.00000
     62     -17.2995      2.00000
     63     -17.2672      2.00000
     64     -17.2213      2.00000
     65     -17.2172      2.00000
     66     -17.2112      2.00000
     67     -17.2050      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1688      2.00000
     71     -17.1626      2.00000
     72     -17.1319      2.00000
     73     -17.1210      2.00000
     74     -17.1006      2.00000
     75     -17.0779      2.00000
     76     -17.0717      2.00000
     77     -17.0566      2.00000
     78     -17.0457      2.00000
     79     -17.0385      2.00000
     80     -17.0267      2.00000
     81     -17.0146      2.00000
     82     -17.0082      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9749      2.00000
     86     -16.9697      2.00000
     87     -16.9655      2.00000
     88     -16.9603      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9190      2.00000
     92     -16.9119      2.00000
     93     -16.8946      2.00000
     94     -16.8857      2.00000
     95     -16.8781      2.00000
     96     -16.8654      2.00000
     97     -16.8553      2.00000
     98     -16.8445      2.00000
     99     -16.8430      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7897      2.00000
    105     -16.7839      2.00000
    106     -16.7759      2.00000
    107     -16.7669      2.00000
    108     -16.7545      2.00000
    109     -16.7471      2.00000
    110     -16.7380      2.00000
    111     -16.7353      2.00000
    112     -16.7216      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6884      2.00000
    117     -16.6796      2.00000
    118     -16.6588      2.00000
    119     -16.6447      2.00000
    120     -16.6346      2.00000
    121     -16.6266      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5687      2.00000
    127     -16.5644      2.00000
    128     -16.5529      2.00000
    129     -16.5468      2.00000
    130     -16.5365      2.00000
    131     -16.5276      2.00000
    132     -16.4899      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3611      2.00000
    139     -16.3350      2.00000
    140     -15.8672      2.00000
    141     -15.7590      2.00000
    142     -15.7275      2.00000
    143     -15.6891      2.00000
    144     -15.5983      2.00000
    145     -15.5600      2.00000
    146     -15.5350      2.00000
    147     -15.4945      2.00000
    148     -15.4410      2.00000
    149     -15.4073      2.00000
    150     -15.3931      2.00000
    151     -15.3822      2.00000
    152     -15.3740      2.00000
    153     -15.3491      2.00000
    154     -15.3293      2.00000
    155     -15.3162      2.00000
    156     -15.2858      2.00000
    157     -15.2684      2.00000
    158     -15.2385      2.00000
    159     -15.2211      2.00000
    160     -15.2139      2.00000
    161     -15.1990      2.00000
    162     -15.1950      2.00000
    163     -15.1838      2.00000
    164     -15.1785      2.00000
    165     -15.1737      2.00000
    166     -15.1626      2.00000
    167     -15.1558      2.00000
    168     -15.1355      2.00000
    169     -15.1092      2.00000
    170     -15.0953      2.00000
    171     -15.0762      2.00000
    172     -15.0688      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0270      2.00000
    176     -15.0041      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9754      2.00000
    180     -14.9594      2.00000
    181     -14.9334      2.00000
    182     -14.9225      2.00000
    183     -14.9117      2.00000
    184     -14.8916      2.00000
    185     -14.8876      2.00000
    186     -14.8656      2.00000
    187     -14.8550      2.00000
    188     -14.8401      2.00000
    189     -14.8308      2.00000
    190     -14.8207      2.00000
    191     -14.7898      2.00000
    192     -14.7642      2.00000
    193     -14.7568      2.00000
    194     -14.7389      2.00000
    195     -14.7243      2.00000
    196     -14.5576      2.00000
    197     -14.5282      2.00000
    198     -14.4515      2.00000
    199      -6.5208      2.00000
    200      -5.4207      2.00000
    201      -5.3067      2.00000
    202      -5.2849      2.00000
    203      -5.0866      2.00000
    204      -5.0721      2.00000
    205      -4.9877      2.00000
    206      -4.9636      2.00000
    207      -4.9582      2.00000
    208      -4.9375      2.00000
    209      -4.8808      2.00000
    210      -4.7985      2.00000
    211      -4.7888      2.00000
    212      -4.7486      2.00000
    213      -4.7038      2.00000
    214      -4.6743      2.00000
    215      -4.6630      2.00000
    216      -4.6010      2.00000
    217      -4.5340      2.00000
    218      -3.6556      2.00000
    219      -3.4766      2.00000
    220      -3.3995      2.00000
    221      -3.2731      2.00000
    222      -3.2473      2.00000
    223      -3.1935      2.00000
    224      -3.1381      2.00000
    225      -3.0885      2.00000
    226      -3.0641      2.00000
    227      -3.0479      2.00000
    228      -3.0059      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9097      2.00000
    235      -2.8598      2.00000
    236      -2.8248      2.00000
    237      -2.7976      2.00000
    238      -2.7893      2.00000
    239      -2.7645      2.00000
    240      -2.7352      2.00000
    241      -2.7272      2.00000
    242      -2.7198      2.00000
    243      -2.7094      2.00000
    244      -2.6979      2.00000
    245      -2.6895      2.00000
    246      -2.6842      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6150      2.00000
    250      -2.5869      2.00000
    251      -2.5709      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5101      2.00000
    256      -2.4913      2.00000
    257      -2.4755      2.00000
    258      -2.4444      2.00000
    259      -2.4187      2.00000
    260      -2.3899      2.00000
    261      -2.3836      2.00000
    262      -2.3715      2.00000
    263      -2.3431      2.00000
    264      -2.3274      2.00000
    265      -2.3066      2.00000
    266      -2.2794      2.00000
    267      -2.2512      2.00000
    268      -2.2171      2.00000
    269      -2.1960      2.00000
    270      -2.1854      2.00000
    271      -2.1752      2.00000
    272      -2.1433      2.00000
    273      -2.1219      2.00000
    274      -2.0824      2.00000
    275      -2.0192      2.00000
    276      -1.9460      2.00000
    277      -1.6218      2.00000
    278      -1.4421      2.00000
    279      -1.2250      2.00000
    280      -1.1638      2.00000
    281      -1.0981      2.00000
    282      -1.0650      2.00000
    283      -0.9996      2.00000
    284      -0.9867      2.00000
    285      -0.9603      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8429      2.00000
    289      -0.8027      2.00000
    290      -0.7893      2.00000
    291      -0.7683      2.00000
    292      -0.7453      2.00000
    293      -0.7395      2.00000
    294      -0.7244      2.00000
    295      -0.6894      2.00000
    296      -0.6740      2.00000
    297      -0.6587      2.00000
    298      -0.6412      2.00000
    299      -0.6326      2.00000
    300      -0.6207      2.00000
    301      -0.6002      2.00000
    302      -0.5603      2.00000
    303      -0.5480      2.00000
    304      -0.5440      2.00000
    305      -0.5388      2.00000
    306      -0.4924      2.00000
    307      -0.4771      2.00000
    308      -0.4503      2.00000
    309      -0.4481      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3838      2.00000
    313      -0.3794      2.00000
    314      -0.3632      2.00000
    315      -0.3403      2.00000
    316      -0.3232      2.00000
    317      -0.3074      2.00000
    318      -0.3015      2.00000
    319      -0.2849      2.00000
    320      -0.2795      2.00000
    321      -0.2690      2.00000
    322      -0.2409      2.00000
    323      -0.2367      2.00000
    324      -0.2261      2.00000
    325      -0.2147      2.00000
    326      -0.2036      2.00000
    327      -0.1812      2.00000
    328      -0.1580      2.00000
    329      -0.1529      2.00000
    330      -0.1405      2.00000
    331      -0.1200      2.00000
    332      -0.1142      2.00000
    333      -0.0833      2.00000
    334      -0.0682      2.00000
    335      -0.0427      2.00000
    336      -0.0159      2.00000
    337      -0.0072      2.00000
    338       0.0132      2.00000
    339       0.0201      2.00000
    340       0.0513      2.00000
    341       0.0642      2.00000
    342       0.0736      2.00000
    343       0.0786      2.00000
    344       0.1366      2.00000
    345       0.1540      2.00000
    346       0.1614      2.00000
    347       0.2030      2.00000
    348       0.2063      2.00000
    349       0.2290      2.00000
    350       0.2438      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3031      2.00000
    354       0.3354      2.00000
    355       0.3422      2.00000
    356       0.3839      2.00000
    357       0.4035      2.00000
    358       0.4304      2.00000
    359       0.4502      2.00000
    360       0.4795      2.00000
    361       0.4916      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5601      2.00000
    365       0.6538      2.00000
    366       0.6803      2.00000
    367       0.6986      2.00000
    368       0.7102      2.00000
    369       0.7256      2.00000
    370       0.7503      2.00000
    371       0.8280      2.00000
    372       0.8636      2.00000
    373       0.9073      2.00000
    374       0.9526      2.00000
    375       0.9541      2.00000
    376       0.9979      2.00000
    377       1.0081      2.00000
    378       1.0421      2.00000
    379       1.0581      2.00000
    380       1.0888      2.00000
    381       1.1024      2.00000
    382       1.1300      2.00000
    383       1.1395      2.00000
    384       1.1501      2.00000
    385       1.1796      2.00000
    386       1.2163      2.00000
    387       1.2171      2.00000
    388       1.2434      2.00000
    389       1.2469      2.00000
    390       1.2604      2.00000
    391       1.2644      2.00000
    392       1.2887      2.00000
    393       1.3042      2.00000
    394       1.3260      2.00000
    395       1.3343      2.00000
    396       1.3471      2.00000
    397       1.3725      2.00000
    398       1.3773      2.00000
    399       1.3857      2.00000
    400       1.4145      2.00000
    401       1.4180      2.00000
    402       1.4334      2.00000
    403       1.4450      2.00000
    404       1.4535      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4963      2.00000
    408       1.5085      2.00000
    409       1.5203      2.00000
    410       1.5355      2.00000
    411       1.5553      2.00000
    412       1.5797      2.00000
    413       1.5923      2.00000
    414       1.6054      2.00000
    415       1.6222      2.00000
    416       1.6260      2.00000
    417       1.6479      2.00000
    418       1.6621      2.00000
    419       1.6870      2.00000
    420       1.7039      2.00000
    421       1.7205      2.00000
    422       1.7475      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8037      2.00000
    426       1.8232      2.00000
    427       1.8326      2.00000
    428       1.8762      2.00000
    429       1.9340      2.00000
    430       1.9693      2.00000
    431       1.9891      2.00000
    432       2.0457      2.00000
    433       7.2625      0.00000
    434       7.8711      0.00000
    435       8.0175      0.00000
    436       8.0867      0.00000
    437       8.1094      0.00000
    438       8.1504      0.00000
    439       8.2933      0.00000
    440       8.3759      0.00000
    441       8.3903      0.00000
    442       8.4396      0.00000
    443       8.4632      0.00000
    444       8.5071      0.00000
    445       8.5356      0.00000
    446       8.5780      0.00000
    447       8.6318      0.00000
    448       8.6439      0.00000
    449       8.6818      0.00000
    450       8.7106      0.00000
    451       8.7405      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7750      0.00000
    455       8.8202      0.00000
    456       8.8389      0.00000
    457       8.8688      0.00000
    458       8.8870      0.00000
    459       8.9165      0.00000
    460       8.9193      0.00000
    461       8.9393      0.00000
    462       8.9494      0.00000
    463       8.9892      0.00000
    464       9.0105      0.00000
    465       9.0350      0.00000
    466       9.0368      0.00000
    467       9.0593      0.00000
    468       9.0848      0.00000
    469       9.1078      0.00000
    470       9.1284      0.00000
    471       9.1405      0.00000
    472       9.1455      0.00000
    473       9.1630      0.00000
    474       9.1860      0.00000
    475       9.1966      0.00000
    476       9.2172      0.00000
    477       9.2309      0.00000
    478       9.2527      0.00000
    479       9.2740      0.00000
    480       9.2880      0.00000
    481       9.2982      0.00000
    482       9.3040      0.00000
    483       9.3261      0.00000
    484       9.3417      0.00000
    485       9.3561      0.00000
    486       9.3669      0.00000
    487       9.3821      0.00000
    488       9.3853      0.00000
    489       9.4031      0.00000
    490       9.4210      0.00000
    491       9.4369      0.00000
    492       9.4445      0.00000
    493       9.4684      0.00000
    494       9.4969      0.00000
    495       9.5043      0.00000
    496       9.5223      0.00000
    497       9.5277      0.00000
    498       9.5533      0.00000
    499       9.5554      0.00000
    500       9.5618      0.00000
    501       9.5751      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6163      0.00000
    505       9.6254      0.00000
    506       9.6331      0.00000
    507       9.6385      0.00000
    508       9.6503      0.00000
    509       9.6698      0.00000
    510       9.6923      0.00000
    511       9.6933      0.00000
    512       9.7176      0.00000
    513       9.7248      0.00000
    514       9.7422      0.00000
    515       9.7584      0.00000
    516       9.7759      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8428      0.00000
    520       9.8579      0.00000
    521       9.8625      0.00000
    522       9.8831      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2914      2.00000
      3     -36.2128      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0959      2.00000
      8     -35.9537      2.00000
      9     -35.8947      2.00000
     10     -35.8883      2.00000
     11     -35.8585      2.00000
     12     -35.8256      2.00000
     13     -35.7704      2.00000
     14     -35.7588      2.00000
     15     -35.7466      2.00000
     16     -35.7366      2.00000
     17     -35.7246      2.00000
     18     -35.7214      2.00000
     19     -35.6920      2.00000
     20     -35.6845      2.00000
     21     -35.6515      2.00000
     22     -35.5388      2.00000
     23     -35.5375      2.00000
     24     -35.5277      2.00000
     25     -35.5145      2.00000
     26     -35.5020      2.00000
     27     -35.4960      2.00000
     28     -35.4345      2.00000
     29     -35.4313      2.00000
     30     -35.4210      2.00000
     31     -18.7935      2.00000
     32     -18.6551      2.00000
     33     -18.6154      2.00000
     34     -18.3780      2.00000
     35     -18.3614      2.00000
     36     -18.3316      2.00000
     37     -18.2946      2.00000
     38     -18.2687      2.00000
     39     -18.2386      2.00000
     40     -18.2051      2.00000
     41     -18.1118      2.00000
     42     -18.1013      2.00000
     43     -18.0417      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9948      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8510      2.00000
     50     -17.6689      2.00000
     51     -17.5791      2.00000
     52     -17.5507      2.00000
     53     -17.5286      2.00000
     54     -17.5220      2.00000
     55     -17.4824      2.00000
     56     -17.4116      2.00000
     57     -17.3919      2.00000
     58     -17.3727      2.00000
     59     -17.3479      2.00000
     60     -17.3302      2.00000
     61     -17.3143      2.00000
     62     -17.3122      2.00000
     63     -17.2867      2.00000
     64     -17.2384      2.00000
     65     -17.2138      2.00000
     66     -17.2119      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1739      2.00000
     70     -17.1733      2.00000
     71     -17.1599      2.00000
     72     -17.1373      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0861      2.00000
     76     -17.0726      2.00000
     77     -17.0648      2.00000
     78     -17.0419      2.00000
     79     -17.0368      2.00000
     80     -17.0221      2.00000
     81     -17.0151      2.00000
     82     -17.0100      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9715      2.00000
     86     -16.9654      2.00000
     87     -16.9546      2.00000
     88     -16.9539      2.00000
     89     -16.9461      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9160      2.00000
     93     -16.9045      2.00000
     94     -16.8943      2.00000
     95     -16.8847      2.00000
     96     -16.8654      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8292      2.00000
    101     -16.8220      2.00000
    102     -16.8041      2.00000
    103     -16.7934      2.00000
    104     -16.7869      2.00000
    105     -16.7803      2.00000
    106     -16.7747      2.00000
    107     -16.7693      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7335      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6983      2.00000
    115     -16.6974      2.00000
    116     -16.6781      2.00000
    117     -16.6755      2.00000
    118     -16.6689      2.00000
    119     -16.6495      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5697      2.00000
    127     -16.5646      2.00000
    128     -16.5495      2.00000
    129     -16.5442      2.00000
    130     -16.5394      2.00000
    131     -16.5313      2.00000
    132     -16.4823      2.00000
    133     -16.4670      2.00000
    134     -16.4307      2.00000
    135     -16.4279      2.00000
    136     -16.3999      2.00000
    137     -16.3988      2.00000
    138     -16.3630      2.00000
    139     -16.3341      2.00000
    140     -15.8893      2.00000
    141     -15.7432      2.00000
    142     -15.7232      2.00000
    143     -15.6805      2.00000
    144     -15.5904      2.00000
    145     -15.5600      2.00000
    146     -15.5508      2.00000
    147     -15.4736      2.00000
    148     -15.4574      2.00000
    149     -15.4116      2.00000
    150     -15.4087      2.00000
    151     -15.3679      2.00000
    152     -15.3613      2.00000
    153     -15.3439      2.00000
    154     -15.3339      2.00000
    155     -15.3206      2.00000
    156     -15.2912      2.00000
    157     -15.2733      2.00000
    158     -15.2408      2.00000
    159     -15.2179      2.00000
    160     -15.2068      2.00000
    161     -15.2008      2.00000
    162     -15.1951      2.00000
    163     -15.1886      2.00000
    164     -15.1752      2.00000
    165     -15.1713      2.00000
    166     -15.1646      2.00000
    167     -15.1616      2.00000
    168     -15.1325      2.00000
    169     -15.1113      2.00000
    170     -15.0925      2.00000
    171     -15.0829      2.00000
    172     -15.0687      2.00000
    173     -15.0475      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0071      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9770      2.00000
    180     -14.9577      2.00000
    181     -14.9344      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8898      2.00000
    185     -14.8861      2.00000
    186     -14.8643      2.00000
    187     -14.8566      2.00000
    188     -14.8464      2.00000
    189     -14.8271      2.00000
    190     -14.8206      2.00000
    191     -14.7900      2.00000
    192     -14.7663      2.00000
    193     -14.7553      2.00000
    194     -14.7404      2.00000
    195     -14.7245      2.00000
    196     -14.5569      2.00000
    197     -14.5276      2.00000
    198     -14.4520      2.00000
    199      -6.5156      2.00000
    200      -5.4325      2.00000
    201      -5.3318      2.00000
    202      -5.2418      2.00000
    203      -5.0823      2.00000
    204      -5.0785      2.00000
    205      -4.9862      2.00000
    206      -4.9733      2.00000
    207      -4.9656      2.00000
    208      -4.9330      2.00000
    209      -4.8780      2.00000
    210      -4.7987      2.00000
    211      -4.7918      2.00000
    212      -4.7472      2.00000
    213      -4.7062      2.00000
    214      -4.6735      2.00000
    215      -4.6602      2.00000
    216      -4.5999      2.00000
    217      -4.5347      2.00000
    218      -3.6532      2.00000
    219      -3.4361      2.00000
    220      -3.3950      2.00000
    221      -3.2737      2.00000
    222      -3.2391      2.00000
    223      -3.1619      2.00000
    224      -3.1059      2.00000
    225      -3.1018      2.00000
    226      -3.0810      2.00000
    227      -3.0783      2.00000
    228      -3.0126      2.00000
    229      -2.9951      2.00000
    230      -2.9777      2.00000
    231      -2.9568      2.00000
    232      -2.9240      2.00000
    233      -2.9163      2.00000
    234      -2.9026      2.00000
    235      -2.8673      2.00000
    236      -2.8276      2.00000
    237      -2.8137      2.00000
    238      -2.7809      2.00000
    239      -2.7604      2.00000
    240      -2.7464      2.00000
    241      -2.7448      2.00000
    242      -2.7224      2.00000
    243      -2.7134      2.00000
    244      -2.7052      2.00000
    245      -2.6946      2.00000
    246      -2.6685      2.00000
    247      -2.6601      2.00000
    248      -2.6303      2.00000
    249      -2.6140      2.00000
    250      -2.5918      2.00000
    251      -2.5805      2.00000
    252      -2.5625      2.00000
    253      -2.5561      2.00000
    254      -2.5505      2.00000
    255      -2.5111      2.00000
    256      -2.4881      2.00000
    257      -2.4771      2.00000
    258      -2.4404      2.00000
    259      -2.4161      2.00000
    260      -2.3986      2.00000
    261      -2.3847      2.00000
    262      -2.3742      2.00000
    263      -2.3391      2.00000
    264      -2.3359      2.00000
    265      -2.2970      2.00000
    266      -2.2824      2.00000
    267      -2.2519      2.00000
    268      -2.2207      2.00000
    269      -2.2019      2.00000
    270      -2.1833      2.00000
    271      -2.1810      2.00000
    272      -2.1466      2.00000
    273      -2.1185      2.00000
    274      -2.0788      2.00000
    275      -2.0171      2.00000
    276      -1.9449      2.00000
    277      -1.6226      2.00000
    278      -1.5122      2.00000
    279      -1.2285      2.00000
    280      -1.1331      2.00000
    281      -1.0919      2.00000
    282      -1.0391      2.00000
    283      -0.9776      2.00000
    284      -0.9655      2.00000
    285      -0.9539      2.00000
    286      -0.9098      2.00000
    287      -0.8698      2.00000
    288      -0.8234      2.00000
    289      -0.8029      2.00000
    290      -0.7883      2.00000
    291      -0.7664      2.00000
    292      -0.7606      2.00000
    293      -0.7224      2.00000
    294      -0.7137      2.00000
    295      -0.6935      2.00000
    296      -0.6819      2.00000
    297      -0.6748      2.00000
    298      -0.6494      2.00000
    299      -0.6289      2.00000
    300      -0.6240      2.00000
    301      -0.6095      2.00000
    302      -0.5566      2.00000
    303      -0.5504      2.00000
    304      -0.5347      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4588      2.00000
    309      -0.4477      2.00000
    310      -0.4243      2.00000
    311      -0.3818      2.00000
    312      -0.3804      2.00000
    313      -0.3763      2.00000
    314      -0.3594      2.00000
    315      -0.3486      2.00000
    316      -0.3217      2.00000
    317      -0.3107      2.00000
    318      -0.2966      2.00000
    319      -0.2879      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2507      2.00000
    323      -0.2399      2.00000
    324      -0.2254      2.00000
    325      -0.2154      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1653      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1232      2.00000
    332      -0.1114      2.00000
    333      -0.0868      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0052      2.00000
    338       0.0102      2.00000
    339       0.0268      2.00000
    340       0.0484      2.00000
    341       0.0746      2.00000
    342       0.0813      2.00000
    343       0.0865      2.00000
    344       0.1184      2.00000
    345       0.1587      2.00000
    346       0.1676      2.00000
    347       0.1996      2.00000
    348       0.2129      2.00000
    349       0.2204      2.00000
    350       0.2405      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3007      2.00000
    354       0.3356      2.00000
    355       0.3469      2.00000
    356       0.3846      2.00000
    357       0.4056      2.00000
    358       0.4230      2.00000
    359       0.4555      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5511      2.00000
    364       0.5570      2.00000
    365       0.6495      2.00000
    366       0.6531      2.00000
    367       0.6805      2.00000
    368       0.7062      2.00000
    369       0.7232      2.00000
    370       0.8079      2.00000
    371       0.8219      2.00000
    372       0.8699      2.00000
    373       0.9098      2.00000
    374       0.9193      2.00000
    375       0.9542      2.00000
    376       0.9966      2.00000
    377       1.0242      2.00000
    378       1.0465      2.00000
    379       1.0549      2.00000
    380       1.0757      2.00000
    381       1.0881      2.00000
    382       1.1058      2.00000
    383       1.1459      2.00000
    384       1.1714      2.00000
    385       1.1952      2.00000
    386       1.2074      2.00000
    387       1.2231      2.00000
    388       1.2404      2.00000
    389       1.2479      2.00000
    390       1.2560      2.00000
    391       1.2725      2.00000
    392       1.2815      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3390      2.00000
    396       1.3489      2.00000
    397       1.3746      2.00000
    398       1.3918      2.00000
    399       1.3960      2.00000
    400       1.4052      2.00000
    401       1.4167      2.00000
    402       1.4296      2.00000
    403       1.4333      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4807      2.00000
    407       1.5091      2.00000
    408       1.5138      2.00000
    409       1.5212      2.00000
    410       1.5339      2.00000
    411       1.5565      2.00000
    412       1.5759      2.00000
    413       1.5988      2.00000
    414       1.6092      2.00000
    415       1.6169      2.00000
    416       1.6247      2.00000
    417       1.6460      2.00000
    418       1.6670      2.00000
    419       1.6919      2.00000
    420       1.6992      2.00000
    421       1.7153      2.00000
    422       1.7387      2.00000
    423       1.7667      2.00000
    424       1.7810      2.00000
    425       1.8052      2.00000
    426       1.8228      2.00000
    427       1.8397      2.00000
    428       1.8709      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9917      2.00000
    432       2.0462      2.00000
    433       7.2187      0.00000
    434       7.9373      0.00000
    435       7.9938      0.00000
    436       8.0548      0.00000
    437       8.1252      0.00000
    438       8.1389      0.00000
    439       8.2762      0.00000
    440       8.3355      0.00000
    441       8.4067      0.00000
    442       8.4695      0.00000
    443       8.4836      0.00000
    444       8.5117      0.00000
    445       8.5629      0.00000
    446       8.5976      0.00000
    447       8.6108      0.00000
    448       8.6378      0.00000
    449       8.6655      0.00000
    450       8.6968      0.00000
    451       8.7158      0.00000
    452       8.7379      0.00000
    453       8.7714      0.00000
    454       8.7955      0.00000
    455       8.8251      0.00000
    456       8.8435      0.00000
    457       8.8531      0.00000
    458       8.8775      0.00000
    459       8.8996      0.00000
    460       8.9410      0.00000
    461       8.9583      0.00000
    462       8.9718      0.00000
    463       8.9957      0.00000
    464       9.0157      0.00000
    465       9.0298      0.00000
    466       9.0454      0.00000
    467       9.0544      0.00000
    468       9.0992      0.00000
    469       9.1157      0.00000
    470       9.1411      0.00000
    471       9.1539      0.00000
    472       9.1647      0.00000
    473       9.1858      0.00000
    474       9.2001      0.00000
    475       9.2138      0.00000
    476       9.2246      0.00000
    477       9.2374      0.00000
    478       9.2419      0.00000
    479       9.2574      0.00000
    480       9.2649      0.00000
    481       9.2943      0.00000
    482       9.3126      0.00000
    483       9.3362      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3675      0.00000
    487       9.3760      0.00000
    488       9.3860      0.00000
    489       9.4034      0.00000
    490       9.4091      0.00000
    491       9.4340      0.00000
    492       9.4380      0.00000
    493       9.4645      0.00000
    494       9.4776      0.00000
    495       9.4898      0.00000
    496       9.5214      0.00000
    497       9.5377      0.00000
    498       9.5519      0.00000
    499       9.5669      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5978      0.00000
    503       9.6036      0.00000
    504       9.6142      0.00000
    505       9.6257      0.00000
    506       9.6487      0.00000
    507       9.6594      0.00000
    508       9.6622      0.00000
    509       9.6848      0.00000
    510       9.7002      0.00000
    511       9.7071      0.00000
    512       9.7171      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7644      0.00000
    516       9.7802      0.00000
    517       9.7948      0.00000
    518       9.8072      0.00000
    519       9.8254      0.00000
    520       9.8521      0.00000
    521       9.8629      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.027
 -0.065   0.083   0.026  -8.587  -0.053  -0.034  10.331   0.071
 -0.044   0.056   0.021  -0.053  -8.542  -0.027   0.071  10.272
 -0.030   0.038  10.230  -0.034  -0.027 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.071   0.046 -12.280  -0.096
  0.055  -0.070  -0.027   0.071  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.30: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.65753-16752.65376-15824.15632     3.80428     2.69894   -51.24186
  Hartree  5565.79586  5665.86709  6098.34045     3.61360     3.30496   -26.22968
  E(xc)   -4054.10295 -4053.41368 -4049.05036     0.14139    -0.23909    -0.09870
  Local   -1894.07693 -2178.38008 -3464.42561    -3.94417   -10.85450    72.69543
  n-local -2183.79672 -2182.86651 -2200.13679     0.08298     1.11025    -0.90275
  augment  1164.28242  1163.48483  1164.38014    -0.25861     0.13159     0.46619
  Kinetic 15142.22451 15124.35363 15062.26376    -5.66247     2.45805     5.20480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.42785   -49.70500   -48.88125    -2.22300    -1.38981    -0.10657
  in kB     -47.35629   -48.60518   -47.79966    -2.17382    -1.35905    -0.10421
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.372E+01 0.100E+03   -.113E+03 0.589E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.100E-03 -.590E-04 -.890E-04
   0.977E+02 0.577E+01 0.984E+02   -.117E+03 0.270E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   0.344E-04 0.346E-04 0.617E-06
   0.107E+03 0.725E+01 0.916E+02   -.125E+03 0.306E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.947E-05 0.876E-04 0.474E-04
   -.891E+02 0.375E+01 -.990E+02   0.106E+03 -.150E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.330E-04 -.154E-05 -.406E-04
   -.113E+03 0.339E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.882E+01 -.272E+02   -.948E-04 0.705E-06 0.581E-04
   -.905E+02 -.552E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.401E-04 -.834E-04 0.102E-04
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.968E+00 0.200E+02 0.265E+02   -.798E-05 -.786E-04 -.874E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.301E+01 0.205E+02 0.273E+02   -.389E-04 -.141E-04 -.921E-04
   -.657E+02 0.895E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.832E+00 0.201E+02 0.250E+02   0.858E-04 0.405E-04 0.111E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.100E+01 -.196E+02 -.266E+02   -.696E-05 -.313E-04 -.827E-04
   0.677E+02 -.894E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.355E+01 -.207E+02 -.274E+02   0.206E-05 -.308E-04 0.441E-04
   0.452E+02 -.743E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.292E+00 -.197E+02 -.275E+02   -.487E-04 -.448E-04 -.489E-04
   -.416E+02 -.822E+02 0.102E+03   0.584E+02 0.918E+02 -.129E+03   -.168E+02 -.967E+01 0.270E+02   0.436E-05 -.742E-04 -.118E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.950E+01 0.279E+02   0.235E-04 0.100E-03 -.409E-04
   -.438E+02 -.916E+02 0.105E+03   0.603E+02 0.995E+02 -.132E+03   -.165E+02 -.782E+01 0.267E+02   -.389E-04 -.827E-04 0.717E-04
   0.417E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.760E+01 -.270E+02   -.618E-05 -.116E-04 0.362E-04
   0.561E+02 0.715E+02 -.967E+02   -.739E+02 -.775E+02 0.126E+03   0.178E+02 0.601E+01 -.292E+02   0.288E-03 0.231E-03 -.180E-04
   0.411E+02 0.754E+02 -.101E+03   -.584E+02 -.837E+02 0.129E+03   0.172E+02 0.826E+01 -.279E+02   -.324E-04 0.399E-04 0.287E-04
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.927E+01 0.274E+02   -.169E-04 -.438E-04 -.102E-04
   -.995E+02 -.156E+01 0.998E+02   0.116E+03 -.795E+01 -.129E+03   -.160E+02 0.951E+01 0.288E+02   -.425E-04 0.682E-04 0.644E-04
   -.908E+02 -.192E+01 0.104E+03   0.107E+03 -.768E+01 -.131E+03   -.166E+02 0.960E+01 0.266E+02   -.619E-04 -.445E-04 -.832E-04
   0.854E+02 0.116E+01 -.102E+03   -.101E+03 0.939E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.264E-04 -.454E-04 -.287E-05
   0.913E+02 0.203E+01 -.921E+02   -.106E+03 0.857E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.165E-04 0.267E-04 -.127E-04
   0.841E+02 0.704E+01 -.101E+03   -.100E+03 0.277E+01 0.130E+03   0.160E+02 -.981E+01 -.283E+02   0.106E-03 -.170E-04 -.114E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.117E+00 -.199E+02 0.272E+02   -.367E-04 -.484E-04 0.112E-04
   0.577E+02 -.835E+02 0.997E+02   -.578E+02 0.103E+03 -.128E+03   0.377E-01 -.196E+02 0.283E+02   0.245E-04 -.158E-04 0.319E-04
   0.500E+02 -.792E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.286E+00 -.196E+02 0.265E+02   0.572E-04 0.181E-04 -.114E-03
   -.445E+02 0.754E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.150E+01 0.194E+02 -.272E+02   -.220E-04 -.582E-04 0.205E-04
   -.530E+02 0.814E+02 -.837E+02   0.503E+02 -.101E+03 0.109E+03   0.277E+01 0.197E+02 -.253E+02   -.426E-05 0.390E-04 -.279E-04
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.978E+02 0.127E+03   0.847E+00 0.201E+02 -.280E+02   -.198E-04 0.679E-05 -.674E-04
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.127E+03   0.170E+02 0.118E+02 0.268E+02   -.266E-04 0.242E-04 -.991E-06
   0.535E+02 0.646E+02 0.110E+03   -.688E+02 -.742E+02 -.136E+03   0.153E+02 0.962E+01 0.259E+02   0.316E-04 -.321E-04 0.261E-03
   0.476E+02 0.822E+02 0.978E+02   -.650E+02 -.929E+02 -.123E+03   0.174E+02 0.107E+02 0.256E+02   -.237E-04 -.173E-03 -.511E-04
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.952E+01 -.268E+02   -.138E-04 -.588E-05 -.338E-04
   -.501E+02 -.807E+02 -.103E+03   0.681E+02 0.897E+02 0.129E+03   -.181E+02 -.894E+01 -.256E+02   0.505E-04 0.634E-04 0.223E-04
   -.426E+02 -.856E+02 -.981E+02   0.601E+02 0.977E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   -.758E-05 0.172E-03 -.105E-03
   -.638E+02 -.239E+02 -.237E+01   0.896E+02 0.431E+02 0.284E+01   -.258E+02 -.192E+02 -.470E+00   -.421E-04 -.164E-04 -.209E-04
   -.733E+02 -.266E+02 -.129E+02   0.993E+02 0.454E+02 0.145E+02   -.260E+02 -.189E+02 -.158E+01   0.526E-04 0.189E-04 -.222E-04
   -.619E+02 -.251E+02 -.138E+01   0.878E+02 0.442E+02 0.210E+01   -.260E+02 -.192E+02 -.717E+00   -.267E-04 -.426E-04 0.843E-04
   0.619E+02 0.240E+02 0.238E+01   -.877E+02 -.430E+02 -.297E+01   0.258E+02 0.190E+02 0.588E+00   -.108E-04 -.353E-06 0.127E-05
   0.743E+02 0.183E+02 0.442E+00   -.977E+02 -.403E+02 -.896E+00   0.234E+02 0.220E+02 0.453E+00   0.188E-03 -.903E-05 0.355E-04
   0.657E+02 0.227E+02 0.454E+01   -.914E+02 -.417E+02 -.478E+01   0.257E+02 0.190E+02 0.238E+00   -.979E-04 -.629E-04 -.109E-03
   0.524E+02 -.420E+02 -.187E+01   -.819E+02 0.547E+02 0.205E+01   0.295E+02 -.127E+02 -.185E+00   -.746E-04 -.109E-04 -.491E-04
   0.537E+02 -.369E+02 -.500E+01   -.832E+02 0.504E+02 0.482E+01   0.295E+02 -.134E+02 0.172E+00   -.161E-04 0.454E-04 -.250E-04
   0.507E+02 -.523E+02 -.157E+00   -.799E+02 0.652E+02 0.822E+00   0.293E+02 -.128E+02 -.665E+00   0.105E-03 0.405E-05 0.431E-04
   -.525E+02 0.451E+02 0.110E+01   0.819E+02 -.578E+02 -.133E+01   -.294E+02 0.127E+02 0.232E+00   0.102E-04 -.139E-04 0.493E-05
   -.578E+02 0.250E+02 0.776E+01   0.885E+02 -.368E+02 -.848E+01   -.306E+02 0.118E+02 0.715E+00   -.111E-03 0.120E-03 0.648E-04
   -.526E+02 0.415E+02 0.358E+01   0.820E+02 -.544E+02 -.359E+01   -.294E+02 0.128E+02 0.166E-01   0.683E-04 -.527E-04 -.281E-04
   0.113E+02 0.668E+02 0.443E+01   -.760E+01 -.986E+02 -.484E+01   -.372E+01 0.319E+02 0.410E+00   -.395E-05 -.147E-03 -.446E-04
   0.126E+02 0.709E+02 0.465E+01   -.847E+01 -.103E+03 -.553E+01   -.417E+01 0.317E+02 0.875E+00   -.337E-05 0.511E-04 -.160E-04
   0.917E+01 0.709E+02 0.128E+02   -.555E+01 -.103E+03 -.136E+02   -.362E+01 0.321E+02 0.778E+00   -.370E-04 0.123E-03 -.230E-05
   -.983E+01 -.687E+02 -.656E+01   0.633E+01 0.101E+03 0.719E+01   0.349E+01 -.320E+02 -.632E+00   -.354E-04 -.536E-04 -.199E-04
   0.158E+02 -.549E+02 -.571E+01   -.234E+02 0.861E+02 0.599E+01   0.758E+01 -.312E+02 -.278E+00   0.236E-04 0.643E-04 0.701E-04
   -.115E+02 -.658E+02 -.444E+01   0.782E+01 0.976E+02 0.531E+01   0.370E+01 -.318E+02 -.871E+00   -.208E-04 -.303E-05 -.347E-04
   -.860E+02 0.132E+02 0.663E+01   0.115E+03 0.156E+01 -.782E+01   -.285E+02 -.148E+02 0.119E+01   -.619E-04 -.609E-04 -.798E-04
   -.846E+02 0.912E+01 0.163E+02   0.113E+03 0.614E+01 -.192E+02   -.283E+02 -.153E+02 0.286E+01   0.264E-04 -.461E-05 0.167E-04
   -.878E+02 0.176E+02 0.752E+01   0.116E+03 -.276E+01 -.842E+01   -.285E+02 -.148E+02 0.897E+00   -.268E-04 -.133E-04 0.178E-04
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.154E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.133E-04 -.688E-04 0.102E-04
   0.678E+02 0.102E+02 -.221E+02   -.941E+02 -.270E+02 0.246E+02   0.263E+02 0.168E+02 -.253E+01   0.755E-04 0.109E-03 -.183E-04
   0.854E+02 -.123E+02 0.155E+00   -.114E+03 -.251E+01 0.371E-01   0.285E+02 0.148E+02 -.190E+00   -.111E-03 -.595E-04 -.154E-04
   0.316E+02 -.811E+02 0.499E+01   -.586E+02 0.984E+02 -.603E+01   0.270E+02 -.172E+02 0.104E+01   -.721E-04 0.156E-04 -.527E-04
   0.306E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.885E+01   0.272E+02 -.174E+02 0.225E+01   -.495E-04 0.580E-04 0.215E-04
   0.327E+02 -.866E+02 0.431E+01   -.600E+02 0.104E+03 -.494E+01   0.273E+02 -.174E+02 0.628E+00   0.124E-03 -.874E-04 0.154E-04
   -.330E+02 0.817E+02 -.262E+01   0.601E+02 -.991E+02 0.224E+01   -.271E+02 0.174E+02 0.378E+00   -.652E-04 0.505E-04 -.152E-05
   -.566E+02 0.515E+02 -.153E+01   0.850E+02 -.649E+02 0.252E+01   -.283E+02 0.134E+02 -.986E+00   0.637E-04 -.116E-04 0.129E-04
   -.324E+02 0.801E+02 0.981E+00   0.595E+02 -.974E+02 -.932E+00   -.271E+02 0.172E+02 -.496E-01   0.234E-04 -.480E-04 -.495E-04
   0.546E+02 0.675E+02 -.364E+01   -.560E+02 -.995E+02 0.387E+01   0.140E+01 0.320E+02 -.229E+00   -.580E-05 -.143E-03 -.184E-04
   0.630E+02 0.684E+02 -.809E+01   -.652E+02 -.100E+03 0.809E+01   0.214E+01 0.321E+02 0.128E-02   0.320E-04 0.558E-04 0.348E-05
   0.517E+02 0.638E+02 -.138E+02   -.529E+02 -.957E+02 0.163E+02   0.121E+01 0.319E+02 -.250E+01   0.421E-04 0.134E-03 0.139E-03
   -.522E+02 -.671E+02 0.879E+01   0.535E+02 0.992E+02 -.108E+02   -.133E+01 -.320E+02 0.203E+01   0.614E-05 -.225E-05 0.376E-04
   -.403E+02 -.662E+02 0.279E+02   0.406E+02 0.982E+02 -.339E+02   -.321E+00 -.320E+02 0.602E+01   0.284E-04 -.537E-04 -.324E-04
   -.547E+02 -.686E+02 0.120E+02   0.561E+02 0.101E+03 -.135E+02   -.143E+01 -.321E+02 0.156E+01   0.671E-05 -.438E-04 -.139E-03
   0.526E-03 0.947E-01 0.308E+02   0.165E+00 0.440E+00 -.637E+02   -.167E+00 -.536E+00 0.329E+02   -.485E-04 -.643E-04 0.988E-05
   -.203E+01 -.186E+00 0.197E+02   0.336E+01 0.349E+01 -.527E+02   -.133E+01 -.330E+01 0.330E+02   0.244E-04 0.648E-04 0.518E-04
   0.239E+01 0.248E+01 0.513E+02   -.214E+01 -.161E+01 -.842E+02   -.240E+00 -.865E+00 0.329E+02   0.480E-04 0.383E-04 -.270E-03
   -.395E+00 0.286E+00 0.276E+02   0.715E+00 0.371E+00 -.605E+02   -.320E+00 -.656E+00 0.329E+02   -.229E-04 -.535E-05 0.180E-04
   0.391E+02 0.891E+02 0.250E+01   -.494E+02 -.117E+03 -.250E+02   0.103E+02 0.283E+02 0.225E+02   -.873E-05 0.217E-03 0.482E-03
   0.482E+00 -.159E+00 0.354E+02   -.325E+00 0.885E+00 -.683E+02   -.157E+00 -.727E+00 0.329E+02   -.309E-04 -.677E-04 0.470E-04
   0.107E+03 0.471E+02 0.399E+01   -.105E+03 -.479E+02 -.388E+01   -.192E+01 0.805E+00 -.105E+00   -.262E-04 -.391E-04 -.472E-04
   0.101E+03 0.344E+02 -.285E+02   -.990E+02 -.354E+02 0.271E+02   -.185E+01 0.102E+01 0.142E+01   0.871E-04 0.105E-03 -.473E-04
   0.115E+03 0.553E+02 0.196E+02   -.113E+03 -.560E+02 -.187E+02   -.185E+01 0.697E+00 -.881E+00   0.490E-04 0.428E-04 0.312E-04
   -.108E+03 -.481E+02 -.485E+01   0.106E+03 0.488E+02 0.442E+01   0.200E+01 -.753E+00 0.436E+00   -.105E-04 0.260E-04 0.482E-05
   -.124E+03 -.808E+02 -.892E+01   0.120E+03 0.796E+02 0.880E+01   0.318E+01 0.120E+01 0.119E+00   -.232E-04 0.432E-04 0.110E-03
   -.107E+03 -.451E+02 0.175E+02   0.105E+03 0.459E+02 -.170E+02   0.198E+01 -.808E+00 -.554E+00   -.237E-04 -.946E-04 -.114E-03
   -.961E+02 0.689E+02 0.457E+01   0.957E+02 -.669E+02 -.454E+01   0.333E+00 -.207E+01 -.276E-01   -.614E-05 -.582E-04 -.643E-04
   -.973E+02 0.675E+02 -.145E+02   0.970E+02 -.656E+02 0.136E+02   0.282E+00 -.188E+01 0.864E+00   -.204E-05 0.148E-04 -.587E-04
   -.977E+02 0.769E+02 0.261E+02   0.976E+02 -.749E+02 -.254E+02   0.147E+00 -.204E+01 -.704E+00   0.110E-03 0.587E-05 0.331E-04
   0.922E+02 -.699E+02 -.267E+01   -.919E+02 0.678E+02 0.245E+01   -.302E+00 0.212E+01 0.217E+00   -.108E-04 -.422E-04 0.150E-04
   0.108E+03 -.376E+02 -.297E+01   -.106E+03 0.358E+02 0.322E+01   -.220E+01 0.182E+01 -.250E+00   -.148E-04 0.922E-04 0.141E-03
   0.956E+02 -.694E+02 0.139E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.213E+01 -.595E+00   0.400E-04 -.201E-04 -.913E-04
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.592E+01   0.162E+01 0.135E+01 -.142E+00   -.255E-04 -.488E-04 -.719E-04
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.141E+02   0.145E+01 0.144E+01 0.572E+00   -.435E-05 0.518E-04 0.118E-04
   -.644E+01 -.118E+03 0.350E+02   0.485E+01 0.117E+03 -.339E+02   0.160E+01 0.122E+01 -.105E+01   -.788E-05 0.760E-04 0.244E-05
   0.128E+02 0.113E+03 -.476E+01   -.112E+02 -.112E+03 0.437E+01   -.164E+01 -.129E+01 0.385E+00   0.489E-05 -.266E-04 -.311E-04
   -.587E+02 0.105E+03 -.746E+01   0.574E+02 -.103E+03 0.727E+01   0.130E+01 -.252E+01 0.188E+00   -.194E-03 0.138E-03 0.135E-03
   0.116E+02 0.117E+03 0.120E+02   -.998E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.443E+00   -.346E-04 -.123E-04 -.506E-04
   0.683E+01 0.551E+01 -.713E+02   -.663E+01 -.540E+01 0.708E+02   -.197E+00 -.109E+00 0.550E+00   0.274E-04 0.105E-04 -.156E-04
   -.410E+01 -.188E+02 -.292E+02   0.386E+01 0.183E+02 0.302E+02   0.242E+00 0.532E+00 -.992E+00   0.104E-03 -.125E-04 0.434E-04
   0.278E+01 -.169E+01 -.448E+02   -.274E+01 0.163E+01 0.453E+02   -.426E-01 0.547E-01 -.446E+00   -.217E-04 -.902E-04 -.849E-04
   -.310E+00 0.703E+01 0.362E+02   0.420E+00 -.689E+01 -.371E+02   -.109E+00 -.141E+00 0.840E+00   0.329E-04 -.228E-04 0.965E-05
   0.308E+00 -.292E+01 0.635E+02   -.688E+00 0.313E+01 -.627E+02   0.379E+00 -.211E+00 -.828E+00   -.389E-04 0.181E-04 0.122E-03
   -.239E+01 -.363E+00 0.586E+02   0.234E+01 0.374E+00 -.584E+02   0.454E-01 -.114E-01 -.158E+00   -.498E-04 0.570E-04 -.143E-03
   0.337E+01 -.126E+01 -.599E+02   -.329E+01 0.122E+01 0.597E+02   -.765E-01 0.404E-01 0.160E+00   -.271E-04 -.112E-04 -.525E-04
   0.123E+02 -.146E+02 -.616E+02   -.124E+02 0.144E+02 0.609E+02   0.186E+00 0.168E+00 0.716E+00   0.532E-04 -.254E-05 0.746E-04
   0.433E+01 -.450E+01 -.382E+02   -.431E+01 0.446E+01 0.390E+02   -.253E-01 0.324E-01 -.822E+00   0.743E-04 -.156E-03 -.124E-05
   -.297E+01 0.355E+01 0.444E+02   0.295E+01 -.350E+01 -.448E+02   0.247E-01 -.480E-01 0.435E+00   0.422E-05 0.641E-05 -.183E-04
   -.876E+00 0.219E+02 0.327E+02   0.118E+01 -.218E+02 -.336E+02   -.305E+00 -.687E-01 0.889E+00   0.116E-04 0.413E-04 0.129E-04
   -.567E+01 -.200E+01 0.688E+02   0.551E+01 0.198E+01 -.683E+02   0.160E+00 0.170E-01 -.542E+00   -.618E-04 0.812E-04 -.274E-04
   0.997E+01 0.415E+02 0.219E+01   -.110E+02 -.408E+02 -.201E+01   0.101E+01 -.746E+00 -.176E+00   -.474E-04 -.918E-04 -.514E-04
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.452E+01   0.953E+00 -.675E+00 0.149E+00   0.209E-04 0.203E-04 -.223E-05
   0.839E+01 0.454E+02 0.366E+01   -.933E+01 -.447E+02 -.312E+01   0.943E+00 -.759E+00 -.538E+00   0.452E-04 0.599E-04 -.237E-04
   -.792E+01 -.424E+02 -.107E+01   0.890E+01 0.416E+02 0.890E+00   -.980E+00 0.811E+00 0.182E+00   -.159E-04 -.809E-04 -.181E-04
   -.170E+02 -.295E+02 -.695E+01   0.188E+02 0.285E+02 0.676E+01   -.182E+01 0.100E+01 0.190E+00   -.548E-04 0.427E-04 0.545E-04
   -.103E+02 -.405E+02 0.226E+01   0.114E+02 0.397E+02 -.187E+01   -.104E+01 0.794E+00 -.394E+00   -.423E-04 -.551E-04 -.186E-04
   -.409E+02 -.129E+02 0.163E+01   0.408E+02 0.116E+02 -.154E+01   0.151E+00 0.124E+01 -.952E-01   -.336E-04 -.585E-04 -.991E-05
   -.437E+02 -.176E+02 0.192E+01   0.434E+02 0.162E+02 -.242E+01   0.332E+00 0.134E+01 0.502E+00   0.330E-04 0.210E-04 0.364E-05
   -.439E+02 -.123E+02 0.721E+00   0.436E+02 0.112E+02 -.144E+00   0.261E+00 0.102E+01 -.577E+00   0.323E-04 -.110E-04 0.324E-04
   0.398E+02 0.132E+02 -.601E+00   -.396E+02 -.119E+02 0.625E+00   -.191E+00 -.128E+01 -.240E-01   0.645E-06 -.296E-05 -.128E-04
   0.452E+02 -.454E+01 -.159E+01   -.453E+02 0.661E+01 0.172E+01   0.101E+00 -.206E+01 -.132E+00   0.435E-04 0.215E-05 0.139E-04
   0.413E+02 0.130E+02 0.253E+01   -.411E+02 -.117E+02 -.211E+01   -.199E+00 -.135E+01 -.415E+00   -.376E-04 -.614E-04 -.101E-03
   0.311E+02 -.287E+02 -.117E-01   -.300E+02 0.293E+02 0.191E+00   -.113E+01 -.523E+00 -.180E+00   -.242E-04 -.682E-04 -.426E-04
   0.321E+02 -.293E+02 -.580E+01   -.312E+02 0.297E+02 0.547E+01   -.839E+00 -.406E+00 0.330E+00   0.251E-04 0.107E-03 -.159E-04
   0.286E+02 -.355E+02 0.207E+01   -.274E+02 0.361E+02 -.135E+01   -.115E+01 -.542E+00 -.720E+00   0.363E-04 0.835E-04 0.401E-04
   -.302E+02 0.281E+02 0.121E+01   0.291E+02 -.286E+02 -.139E+01   0.118E+01 0.536E+00 0.179E+00   -.198E-04 0.213E-04 0.202E-04
   -.156E+02 0.170E+02 0.129E+02   0.155E+02 -.171E+02 -.107E+02   0.955E-01 0.490E-01 -.223E+01   0.197E-03 0.180E-03 0.242E-03
   -.319E+02 0.277E+02 0.354E+01   0.307E+02 -.281E+02 -.316E+01   0.120E+01 0.446E+00 -.385E+00   0.155E-04 -.706E-04 -.445E-04
   0.568E+00 0.125E+01 -.748E+02   -.646E+00 -.138E+01 0.827E+02   0.774E-01 0.134E+00 -.786E+01   -.207E-05 -.429E-06 -.199E-04
   0.164E+01 -.740E+00 -.772E+02   -.138E+01 0.191E+01 0.852E+02   -.256E+00 -.117E+01 -.802E+01   0.254E-05 0.173E-04 0.414E-04
   0.213E+00 0.106E+01 -.749E+02   -.242E+00 -.121E+01 0.828E+02   0.278E-01 0.153E+00 -.785E+01   -.271E-05 -.432E-05 0.101E-04
   0.278E+00 0.928E+00 -.751E+02   -.316E+00 -.104E+01 0.830E+02   0.371E-01 0.113E+00 -.785E+01   -.370E-05 -.240E-05 -.367E-05
   -.782E+01 -.117E+02 0.228E+02   0.939E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   -.195E-05 -.101E-04 0.474E-04
   0.654E+00 0.199E+01 -.739E+02   -.709E+00 -.225E+01 0.817E+02   0.572E-01 0.258E+00 -.783E+01   0.105E-05 0.134E-05 -.743E-04
   0.271E+01 0.722E+01 -.754E+02   -.304E+01 -.799E+01 0.833E+02   0.330E+00 0.779E+00 -.786E+01   -.322E-06 -.270E-05 -.258E-04
 -----------------------------------------------------------------------------------------------
   -.712E+01 -.148E+02 -.142E+03   -.117E-12 -.532E-12 -.142E-13   0.712E+01 0.148E+02 0.142E+03   0.199E-03 0.189E-03 -.414E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82651      0.69179      0.43177        -0.003173     -0.002797      0.000236
      2.75340      0.65062      7.37295         0.000908      0.001505     -0.000286
      2.82891      0.68589     14.24512         0.001304      0.002690     -0.000961
      1.89340      7.52654      6.37987        -0.000448      0.000111     -0.000497
      2.09929      7.58098     13.25256        -0.002765     -0.001165      0.000597
      1.90617      7.54265     20.20639         0.000348     -0.002370     -0.000141
      7.56546      2.11641      0.44704        -0.000227     -0.001631      0.000146
      7.64405      2.09454      7.38170        -0.001943      0.001239     -0.001804
      7.50614      2.13310     14.28501         0.003148      0.000332      0.000351
     -2.70484      6.12320      6.36458        -0.000919     -0.000026     -0.000690
     -2.90601      6.21469     13.21674         0.000435     -0.000121     -0.000644
     -2.73680      6.13234     20.18920        -0.001857     -0.001368     -0.000895
      3.94262      5.43722      0.41172        -0.000903     -0.003610     -0.001326
      3.93519      5.38787      7.32692         0.000760      0.002923      0.000173
      3.91388      5.31273     14.17598        -0.000905     -0.002975     -0.001930
      0.83026      2.92613      6.40954         0.000102     -0.000914      0.000420
      0.83981      2.92952     13.41405         0.006318      0.008849      0.003327
      0.83447      2.91336     20.23500        -0.000193      0.001917      0.001634
      1.91772      7.59903      3.88196        -0.001037     -0.001278     -0.000525
      1.93926      7.55402     10.76943         0.000878      0.002124      0.000481
      1.90064      7.57967     17.70361        -0.002628     -0.001352     -0.000611
      2.92898      0.72421      2.93303        -0.000580     -0.001840      0.000105
      3.00389      0.71866      9.87109        -0.000447      0.001100     -0.000446
      2.91564      0.67590     16.74719         0.001730      0.000102     -0.000824
     -2.73005      6.15097      3.86347        -0.001358     -0.000855     -0.000414
     -2.74813      6.16499     10.73931         0.000137      0.000868     -0.000045
     -2.73222      6.14644     17.68689         0.001841     -0.000639     -0.001353
      7.45057      2.15802      2.94531        -0.001397     -0.001320      0.000168
      7.37045      2.16125      9.86465         0.000893     -0.000106     -0.001435
      7.44007      2.14539     16.78318         0.000018     -0.000663     -0.000037
      0.82535      2.73619      3.91229        -0.000367      0.000885      0.000013
      0.76465      2.43381     10.98291        -0.000209     -0.001999      0.005135
      0.81332      2.77036     17.74053        -0.000386     -0.006623      0.002079
      3.96067      5.43706      2.91404        -0.000663     -0.000875     -0.000804
      3.96757      5.38467      9.83401         0.000906      0.002877     -0.000068
      3.95820      5.51640     16.68451         0.001041      0.007650     -0.003105
     -0.84440      4.03076      1.70336        -0.001118     -0.001159      0.000485
     -0.81996      3.99941      8.68912         0.001054     -0.000288     -0.000613
     -0.87053      4.02703     15.54077         0.000712      0.000289      0.001750
      5.62526      4.25133      5.10263        -0.000356     -0.000705      0.000035
      5.69996      4.16478     11.98526         0.004032     -0.001485     -0.000695
      5.61205      4.24982     18.92230        -0.001213     -0.000567     -0.002650
      1.71229      5.52854      1.67680        -0.000952     -0.001820     -0.000536
      1.71383      5.53502      8.59742         0.000506      0.001408     -0.000082
      1.70935      5.51009     15.47642         0.000717      0.001069      0.000194
      3.06334      2.74272      5.14252        -0.000093     -0.000591     -0.000028
      3.05225      2.66519     12.08278         0.001486      0.002952     -0.000914
      3.06355      2.73834     18.95528        -0.000029     -0.001826      0.001069
     -0.86027      6.99560      1.65401        -0.000711     -0.002109     -0.000373
     -0.83380      6.99566      8.55750        -0.000744      0.000657     -0.000434
     -0.87834      6.96042     15.43965        -0.000728      0.000927     -0.002316
      5.65924      1.28766      5.16772        -0.001773     -0.001156     -0.000946
      5.66011      1.24460     12.06651         0.000697      0.001274      0.000695
      5.64049      1.27325     18.98156         0.000213     -0.001133      0.001388
      5.03043      1.03376      1.61015        -0.001584     -0.001595     -0.001897
      5.01803      1.04672      8.44496         0.000542      0.000101      0.000807
      5.02672      0.99669     15.42776         0.000956     -0.000148     -0.001145
     -0.25194      7.25502      5.12203        -0.000478     -0.001631     -0.000159
     -0.12981      7.17702     12.13715        -0.000778      0.002045     -0.002125
     -0.25071      7.23626     18.95594        -0.001356     -0.000750      0.001983
      6.15004      3.84051      1.62648        -0.001107     -0.001443     -0.000445
      6.16757      3.84147      8.48210         0.000244      0.001612      0.000600
      6.12537      3.84791     15.48514         0.001277     -0.000596     -0.000318
     -1.36589      4.42829      5.09934        -0.000698      0.000130     -0.000013
     -1.35962      4.55504     12.07197         0.002460      0.001744     -0.001011
     -1.37751      4.43424     18.93390        -0.000536     -0.001788     -0.000242
      3.15751      3.40777      1.67454        -0.000929     -0.002341      0.000838
      3.10628      3.38075      8.60704         0.001583      0.002010      0.000096
      3.16052      3.39113     15.58088         0.001979      0.002356      0.005634
      1.61655      4.86000      5.04157         0.000243     -0.000307      0.001207
      1.58219      4.72709     11.83322         0.001468      0.001465     -0.004683
      1.62865      4.86494     18.88074        -0.000509     -0.001949     -0.004067
      0.00401      0.00419      1.90376        -0.001401     -0.001693     -0.000013
      4.75495      8.24224      8.79780         0.001268      0.002862      0.000302
      4.77638      8.28466     15.70752         0.001932      0.001294     -0.006537
     -0.00338     -0.00985      5.36675        -0.000363      0.000227     -0.001018
      9.64078      0.25509     12.09314        -0.001761      0.002054      0.010177
     -0.00032      0.00264     19.17037        -0.001107     -0.001913      0.001429
      1.19832      2.07234      1.67203        -0.001054     -0.001629      0.000399
      1.15002      2.03834      8.53287         0.001682      0.001989      0.001434
      1.21317      2.06198     15.58291         0.001708      0.002067      0.000479
      3.57373      6.19404      5.08590         0.000054     -0.000104     -0.000636
      3.54579      6.07231     12.00004         0.000411      0.002915     -0.000219
      3.58366      6.19775     18.94323        -0.000729     -0.001506     -0.000766
      7.16303      0.00224      1.66124        -0.001300     -0.001383     -0.000296
      7.14129     -0.00796      8.51954         0.000971      0.000532     -0.000514
      7.16937     -0.00568     15.53088         0.000638     -0.000494     -0.000190
      2.38376      0.00103      5.09150        -0.000094     -0.000656     -0.000094
      2.64352     -0.02295     12.03395        -0.001556      0.001380     -0.000251
      2.39290     -0.00446     18.96295        -0.001417     -0.000725     -0.000247
     -3.58002      6.20270      1.64871        -0.000745     -0.001400     -0.000768
     -3.58526      6.19084      8.49749         0.000275      0.001736     -0.000036
      5.97231      6.21109     15.50168         0.002078     -0.000257     -0.001364
     -1.19878      2.06182      5.10335        -0.000090      0.000148     -0.000435
      7.93618      2.29768     12.06115        -0.002565      0.002014     -0.000840
     -1.19636      2.07329     18.98030        -0.000272     -0.001780      0.000433
      0.02187      5.48370      6.82267         0.000232      0.000031     -0.000179
      0.05298      5.40081     13.81952         0.002260      0.001021     -0.000602
      0.01531      5.48904     20.69135        -0.000325     -0.003184     -0.000278
      4.74969      2.81734      6.79062         0.000807     -0.000598     -0.000063
      4.72623      2.78414     13.80714        -0.000738      0.002152      0.000501
      4.76224      2.78446     20.66876        -0.000820      0.000029     -0.000193
      4.79286      2.73186      3.38384        -0.000809     -0.001785     -0.000286
      4.75714      2.70577     10.24875         0.000804      0.000992      0.000114
      4.79892      2.69988     17.26594         0.001473     -0.003527      0.000245
     -0.01587      5.55266      3.36474        -0.000075     -0.001597     -0.000124
     -0.01217      5.60474     10.25807         0.000252      0.001637     -0.000753
     -0.02096      5.54282     17.23381        -0.001381      0.002390     -0.000294
      3.67700      0.25422      1.65603        -0.001286     -0.001955     -0.000407
      3.67854      0.24976      8.54764         0.000123      0.000711     -0.000065
      3.67092      0.22185     15.47259         0.001040      0.000852     -0.001227
      1.10634      8.02612      5.13464        -0.000743     -0.001048     -0.000504
      1.20119      7.99522     12.06015        -0.000952      0.000715      0.000066
      1.10383      8.01462     18.96816        -0.000746     -0.001406      0.000766
      7.50136      3.05828      1.68053        -0.000786     -0.001480      0.000320
      7.50672      3.05009      8.59047         0.000466      0.000445     -0.000387
      7.47259      3.06178     15.53595         0.001071     -0.000029      0.000370
     -2.71449      5.21649      5.10326        -0.000508     -0.000375     -0.000185
     -2.75597      5.26823     12.00363         0.001318      0.000538     -0.000645
     -2.72882      5.21878     18.93752        -0.000432     -0.001228     -0.001249
      3.15784      4.97042      1.67093        -0.000773     -0.002045     -0.000192
      3.14388      4.94349      8.58721         0.001000      0.002298     -0.000018
      3.15537      4.95080     15.49207         0.000681      0.001911      0.000387
      1.61667      3.29978      5.11955         0.000019     -0.000146      0.000378
      1.59662      3.19257     12.09161         0.002933      0.003408      0.002239
      1.62103      3.30506     18.95715        -0.000245     -0.001871      0.000081
     -4.78923      8.24501      6.34449         0.000171      0.000994     -0.001490
      0.12890      0.42059     13.05909        -0.003012      0.000058      0.010836
     -0.00406     -0.01713     20.14921        -0.001629     -0.003477      0.001514
     -0.00076     -0.01049      2.88205        -0.001421     -0.002623     -0.000210
      0.41630      1.13826     11.60594        -0.001171      0.001075      0.011222
      4.76896      8.25262     16.68700         0.001601     -0.000308     -0.007475
      4.71407      8.14521      9.76775         0.002199      0.006449      0.000248
 -----------------------------------------------------------------------------------
    total drift:                                0.004358     -0.009317      0.001082


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75404582 eV

  energy  without entropy=     -941.75404582  energy(sigma->0) =     -941.75404582
 
 d Force = 0.1362624E-04[ 0.133E-04, 0.140E-04]  d Energy = 0.1344833E-04 0.178E-06
 d Force =-0.9125221E-02[-0.913E-02,-0.912E-02]  d Ewald  =-0.9125220E-02-0.316E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.42785     -2.22300     -0.10657
     -2.22300    -49.70500     -1.38981
     -0.10657     -1.38981    -48.88125
  FORCES: max atom, RMS     0.011370    0.003324
  FORCE total and by dimension    0.038331    0.011222
  Stress total and by dimension   84.964639   49.704999
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.709E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.9705
 eigenvalue spectrum of G is  0.2092  2.8511  2.8511


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.11 KBytes
  max/ min on nodes  :       5769.30       4783.41

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    6.95: real time    6.98


----------------------------------------- Iteration  127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.4896239E-03  (-0.4211211E-01)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8738420 magnetization 

 Broyden mixing:
  rms(total) = 0.12609E-01    rms(broyden)= 0.12504E-01
  rms(prec ) = 0.12859E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.01037564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10860841
  PAW double counting   =    101792.82172176  -101789.03819517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72157830
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75355619 eV

  energy without entropy =     -941.75355619  energy(sigma->0) =     -941.75355619


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.9759375E-03  (-0.1096164E-02)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8738491 magnetization 

 Broyden mixing:
  rms(total) = 0.62080E-02    rms(broyden)= 0.61835E-02
  rms(prec ) = 0.64697E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9222
  0.9222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.01010351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10849957
  PAW double counting   =    101793.45192679  -101789.66900605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72211169
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75453213 eV

  energy without entropy =     -941.75453213  energy(sigma->0) =     -941.75453213


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5022
 total energy-change (2. order) : 0.6851369E-04  (-0.3167656E-04)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8738029 magnetization 

 Broyden mixing:
  rms(total) = 0.40087E-02    rms(broyden)= 0.40060E-02
  rms(prec ) = 0.41936E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6614
  1.0381  2.2847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.01667154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10897314
  PAW double counting   =    101793.43266469  -101789.64988254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71581012
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75446362 eV

  energy without entropy =     -941.75446362  energy(sigma->0) =     -941.75446362


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.75: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4267
 total energy-change (2. order) : 0.1328508E-04  (-0.2419411E-04)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8737701 magnetization 

 Broyden mixing:
  rms(total) = 0.14820E-02    rms(broyden)= 0.14801E-02
  rms(prec ) = 0.15734E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3137
  2.2342  0.8534  0.8534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.02136592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10931575
  PAW double counting   =    101793.32515963  -101789.54216845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71165409
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75445033 eV

  energy without entropy =     -941.75445033  energy(sigma->0) =     -941.75445033


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.96: real time    0.96
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.38: real time    1.38

 eigenvalue-minimisations  :  5315
 total energy-change (2. order) : 0.6663991E-05  (-0.1268128E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8737582 magnetization 

 Broyden mixing:
  rms(total) = 0.79949E-03    rms(broyden)= 0.79935E-03
  rms(prec ) = 0.84673E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4005
  2.2641  1.2037  1.2037  0.9304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.02087027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10927128
  PAW double counting   =    101793.32771377  -101789.54463039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71219081
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75444367 eV

  energy without entropy =     -941.75444367  energy(sigma->0) =     -941.75444367


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.83: real time    0.83
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.24: real time    1.25

 eigenvalue-minimisations  :  4519
 total energy-change (2. order) : 0.2400775E-06  (-0.1777396E-05)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8737570 magnetization 

 Broyden mixing:
  rms(total) = 0.34028E-03    rms(broyden)= 0.33956E-03
  rms(prec ) = 0.36135E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3732
  2.4432  1.0250  1.0250  1.1864  1.1864

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.02091493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10925357
  PAW double counting   =    101793.33279831  -101789.54942363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71241950
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75444343 eV

  energy without entropy =     -941.75444343  energy(sigma->0) =     -941.75444343


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  127(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.58: real time    0.58
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.94: real time    0.94

 eigenvalue-minimisations  :  3084
 total energy-change (2. order) : 0.1855078E-06  (-0.3085218E-06)
 number of electron     864.0000029 magnetization 
 augmentation part      122.8737570 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.98213773
  -Hartree energ DENC   =    -17330.02168914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10930810
  PAW double counting   =    101793.32635522  -101789.54292135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71175882
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75444324 eV

  energy without entropy =     -941.75444324  energy(sigma->0) =     -941.75444324


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2349       2 -71.5237       3 -71.6049       4 -71.3368       5 -71.8457
       6 -71.2641       7 -71.2317       8 -71.4965       9 -71.6602      10 -71.3205
      11 -71.7922      12 -71.2455      13 -71.2343      14 -71.5248      15 -71.6298
      16 -71.3453      17 -71.8262      18 -71.2725      19 -71.2868      20 -71.8232
      21 -71.3478      22 -71.2070      23 -71.6028      24 -71.4727      25 -71.3029
      26 -71.8202      27 -71.3356      28 -71.2182      29 -71.6584      30 -71.5074
      31 -71.2892      32 -72.2976      33 -71.3595      34 -71.2027      35 -71.6034
      36 -71.4610      37 -71.4495      38 -71.8009      39 -71.7703      40 -71.5456
      41 -72.1139      42 -71.5355      43 -71.4421      44 -71.7511      45 -71.7871
      46 -71.5560      47 -72.0710      48 -71.5405      49 -71.4513      50 -71.7832
      51 -71.7553      52 -71.5329      53 -72.1417      54 -71.5440      55 -71.4274
      56 -71.7452      57 -71.7372      58 -71.5084      59 -72.1716      60 -71.5144
      61 -71.4270      62 -71.7433      63 -71.7429      64 -71.5125      65 -72.1353
      66 -71.5023      67 -71.4249      68 -71.7647      69 -71.7481      70 -71.5230
      71 -72.1522      72 -71.5156      73 -70.9000      74 -71.2897      75 -71.2028
      76 -70.9974      77 -73.8245      78 -70.9700      79 -44.2967      80 -44.7706
      81 -44.5158      82 -44.4135      83 -45.2993      84 -44.4161      85 -44.3099
      86 -44.5975      87 -44.6114      88 -44.4043      89 -45.0094      90 -44.3770
      91 -44.3072      92 -44.5940      93 -44.6227      94 -44.3903      95 -45.1437
      96 -44.3700      97 -44.8460      98 -45.0291      99 -44.6473     100 -44.7005
     101 -45.0313     102 -44.5732     103 -44.6608     104 -45.1029     105 -44.7781
     106 -44.5648     107 -44.9680     108 -44.7407     109 -86.2652     110 -86.5949
     111 -86.5780     112 -86.3532     113 -86.9206     114 -86.3515     115 -86.2676
     116 -86.6091     117 -86.5967     118 -86.3538     119 -86.8880     120 -86.3427
     121 -86.2622     122 -86.5977     123 -86.5923     124 -86.3646     125 -87.0182
     126 -86.3565     127 -35.7331     128 -37.7297     129 -35.6782     130 -35.6257
     131 -36.4008     132 -35.9022     133 -36.1027
 
 
 
 E-fermi :   2.3137     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2908      2.00000
      3     -36.2125      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0951      2.00000
      8     -35.9535      2.00000
      9     -35.8941      2.00000
     10     -35.8887      2.00000
     11     -35.8587      2.00000
     12     -35.8265      2.00000
     13     -35.7706      2.00000
     14     -35.7591      2.00000
     15     -35.7465      2.00000
     16     -35.7369      2.00000
     17     -35.7250      2.00000
     18     -35.7213      2.00000
     19     -35.6919      2.00000
     20     -35.6844      2.00000
     21     -35.6506      2.00000
     22     -35.5388      2.00000
     23     -35.5376      2.00000
     24     -35.5276      2.00000
     25     -35.5145      2.00000
     26     -35.5023      2.00000
     27     -35.4961      2.00000
     28     -35.4346      2.00000
     29     -35.4314      2.00000
     30     -35.4213      2.00000
     31     -18.7852      2.00000
     32     -18.6427      2.00000
     33     -18.6141      2.00000
     34     -18.4028      2.00000
     35     -18.3519      2.00000
     36     -18.3156      2.00000
     37     -18.3039      2.00000
     38     -18.2828      2.00000
     39     -18.2385      2.00000
     40     -18.2256      2.00000
     41     -18.0913      2.00000
     42     -18.0787      2.00000
     43     -18.0397      2.00000
     44     -18.0359      2.00000
     45     -18.0214      2.00000
     46     -18.0126      2.00000
     47     -17.9638      2.00000
     48     -17.8835      2.00000
     49     -17.8826      2.00000
     50     -17.7010      2.00000
     51     -17.6133      2.00000
     52     -17.5688      2.00000
     53     -17.5326      2.00000
     54     -17.4994      2.00000
     55     -17.4591      2.00000
     56     -17.4358      2.00000
     57     -17.4187      2.00000
     58     -17.3640      2.00000
     59     -17.3537      2.00000
     60     -17.3452      2.00000
     61     -17.2983      2.00000
     62     -17.2884      2.00000
     63     -17.2797      2.00000
     64     -17.2629      2.00000
     65     -17.2296      2.00000
     66     -17.1946      2.00000
     67     -17.1892      2.00000
     68     -17.1814      2.00000
     69     -17.1753      2.00000
     70     -17.1681      2.00000
     71     -17.1532      2.00000
     72     -17.1323      2.00000
     73     -17.1077      2.00000
     74     -17.0972      2.00000
     75     -17.0757      2.00000
     76     -17.0596      2.00000
     77     -17.0567      2.00000
     78     -17.0503      2.00000
     79     -17.0493      2.00000
     80     -17.0349      2.00000
     81     -17.0082      2.00000
     82     -17.0040      2.00000
     83     -16.9994      2.00000
     84     -16.9915      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9519      2.00000
     88     -16.9503      2.00000
     89     -16.9434      2.00000
     90     -16.9355      2.00000
     91     -16.9100      2.00000
     92     -16.9021      2.00000
     93     -16.8895      2.00000
     94     -16.8855      2.00000
     95     -16.8813      2.00000
     96     -16.8780      2.00000
     97     -16.8636      2.00000
     98     -16.8477      2.00000
     99     -16.8347      2.00000
    100     -16.8270      2.00000
    101     -16.8234      2.00000
    102     -16.8206      2.00000
    103     -16.8170      2.00000
    104     -16.7884      2.00000
    105     -16.7767      2.00000
    106     -16.7699      2.00000
    107     -16.7626      2.00000
    108     -16.7578      2.00000
    109     -16.7556      2.00000
    110     -16.7307      2.00000
    111     -16.7219      2.00000
    112     -16.7081      2.00000
    113     -16.6924      2.00000
    114     -16.6896      2.00000
    115     -16.6878      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6656      2.00000
    119     -16.6627      2.00000
    120     -16.6532      2.00000
    121     -16.6359      2.00000
    122     -16.6315      2.00000
    123     -16.5999      2.00000
    124     -16.5959      2.00000
    125     -16.5730      2.00000
    126     -16.5643      2.00000
    127     -16.5559      2.00000
    128     -16.5525      2.00000
    129     -16.5491      2.00000
    130     -16.5400      2.00000
    131     -16.5372      2.00000
    132     -16.4621      2.00000
    133     -16.4578      2.00000
    134     -16.4424      2.00000
    135     -16.4309      2.00000
    136     -16.4250      2.00000
    137     -16.3970      2.00000
    138     -16.3419      2.00000
    139     -16.3410      2.00000
    140     -15.8843      2.00000
    141     -15.7437      2.00000
    142     -15.7379      2.00000
    143     -15.7139      2.00000
    144     -15.5894      2.00000
    145     -15.5706      2.00000
    146     -15.5304      2.00000
    147     -15.4660      2.00000
    148     -15.4352      2.00000
    149     -15.4070      2.00000
    150     -15.3864      2.00000
    151     -15.3765      2.00000
    152     -15.3682      2.00000
    153     -15.3656      2.00000
    154     -15.3499      2.00000
    155     -15.3056      2.00000
    156     -15.2734      2.00000
    157     -15.2692      2.00000
    158     -15.2266      2.00000
    159     -15.2170      2.00000
    160     -15.2106      2.00000
    161     -15.2025      2.00000
    162     -15.1921      2.00000
    163     -15.1811      2.00000
    164     -15.1760      2.00000
    165     -15.1573      2.00000
    166     -15.1526      2.00000
    167     -15.1452      2.00000
    168     -15.1313      2.00000
    169     -15.1270      2.00000
    170     -15.0931      2.00000
    171     -15.0839      2.00000
    172     -15.0695      2.00000
    173     -15.0580      2.00000
    174     -15.0566      2.00000
    175     -15.0255      2.00000
    176     -14.9788      2.00000
    177     -14.9718      2.00000
    178     -14.9683      2.00000
    179     -14.9577      2.00000
    180     -14.9523      2.00000
    181     -14.9478      2.00000
    182     -14.9348      2.00000
    183     -14.9315      2.00000
    184     -14.9257      2.00000
    185     -14.8913      2.00000
    186     -14.8540      2.00000
    187     -14.8484      2.00000
    188     -14.8385      2.00000
    189     -14.8354      2.00000
    190     -14.8338      2.00000
    191     -14.8123      2.00000
    192     -14.7567      2.00000
    193     -14.7543      2.00000
    194     -14.7487      2.00000
    195     -14.7425      2.00000
    196     -14.5690      2.00000
    197     -14.5385      2.00000
    198     -14.4483      2.00000
    199      -6.5152      2.00000
    200      -5.5320      2.00000
    201      -5.2630      2.00000
    202      -5.2255      2.00000
    203      -5.1544      2.00000
    204      -5.1230      2.00000
    205      -4.9765      2.00000
    206      -4.9543      2.00000
    207      -4.9396      2.00000
    208      -4.9246      2.00000
    209      -4.9145      2.00000
    210      -4.8148      2.00000
    211      -4.7351      2.00000
    212      -4.7289      2.00000
    213      -4.6807      2.00000
    214      -4.6718      2.00000
    215      -4.6428      2.00000
    216      -4.5871      2.00000
    217      -4.5867      2.00000
    218      -3.5735      2.00000
    219      -3.3845      2.00000
    220      -3.3308      2.00000
    221      -3.2340      2.00000
    222      -3.1849      2.00000
    223      -3.0911      2.00000
    224      -3.0860      2.00000
    225      -3.0659      2.00000
    226      -3.0441      2.00000
    227      -3.0239      2.00000
    228      -3.0163      2.00000
    229      -2.9820      2.00000
    230      -2.9317      2.00000
    231      -2.9191      2.00000
    232      -2.8918      2.00000
    233      -2.8751      2.00000
    234      -2.8415      2.00000
    235      -2.8307      2.00000
    236      -2.8290      2.00000
    237      -2.8141      2.00000
    238      -2.8113      2.00000
    239      -2.7900      2.00000
    240      -2.7639      2.00000
    241      -2.7486      2.00000
    242      -2.7448      2.00000
    243      -2.7242      2.00000
    244      -2.7124      2.00000
    245      -2.6626      2.00000
    246      -2.6616      2.00000
    247      -2.6408      2.00000
    248      -2.6330      2.00000
    249      -2.6210      2.00000
    250      -2.6138      2.00000
    251      -2.5990      2.00000
    252      -2.5582      2.00000
    253      -2.5497      2.00000
    254      -2.5291      2.00000
    255      -2.5271      2.00000
    256      -2.5204      2.00000
    257      -2.4712      2.00000
    258      -2.4589      2.00000
    259      -2.4403      2.00000
    260      -2.4370      2.00000
    261      -2.3600      2.00000
    262      -2.3556      2.00000
    263      -2.3487      2.00000
    264      -2.3410      2.00000
    265      -2.3323      2.00000
    266      -2.3188      2.00000
    267      -2.2950      2.00000
    268      -2.2933      2.00000
    269      -2.2899      2.00000
    270      -2.2134      2.00000
    271      -2.1927      2.00000
    272      -2.1907      2.00000
    273      -2.1656      2.00000
    274      -2.1644      2.00000
    275      -2.0873      2.00000
    276      -1.9428      2.00000
    277      -1.6289      2.00000
    278      -1.4503      2.00000
    279      -1.3574      2.00000
    280      -1.2846      2.00000
    281      -1.1421      2.00000
    282      -1.0540      2.00000
    283      -1.0432      2.00000
    284      -0.9988      2.00000
    285      -0.9463      2.00000
    286      -0.8993      2.00000
    287      -0.8954      2.00000
    288      -0.8651      2.00000
    289      -0.8408      2.00000
    290      -0.8254      2.00000
    291      -0.8000      2.00000
    292      -0.7477      2.00000
    293      -0.7258      2.00000
    294      -0.7117      2.00000
    295      -0.7005      2.00000
    296      -0.6762      2.00000
    297      -0.6319      2.00000
    298      -0.6193      2.00000
    299      -0.6065      2.00000
    300      -0.6009      2.00000
    301      -0.5781      2.00000
    302      -0.5741      2.00000
    303      -0.5376      2.00000
    304      -0.5240      2.00000
    305      -0.5177      2.00000
    306      -0.5152      2.00000
    307      -0.4557      2.00000
    308      -0.4448      2.00000
    309      -0.4307      2.00000
    310      -0.4198      2.00000
    311      -0.4060      2.00000
    312      -0.4022      2.00000
    313      -0.3938      2.00000
    314      -0.3831      2.00000
    315      -0.3782      2.00000
    316      -0.3555      2.00000
    317      -0.3067      2.00000
    318      -0.2944      2.00000
    319      -0.2796      2.00000
    320      -0.2755      2.00000
    321      -0.2509      2.00000
    322      -0.2452      2.00000
    323      -0.2378      2.00000
    324      -0.2343      2.00000
    325      -0.1811      2.00000
    326      -0.1781      2.00000
    327      -0.1714      2.00000
    328      -0.1276      2.00000
    329      -0.1182      2.00000
    330      -0.1135      2.00000
    331      -0.1066      2.00000
    332      -0.1015      2.00000
    333      -0.0899      2.00000
    334      -0.0834      2.00000
    335      -0.0347      2.00000
    336      -0.0144      2.00000
    337      -0.0036      2.00000
    338       0.0092      2.00000
    339       0.0951      2.00000
    340       0.1050      2.00000
    341       0.1110      2.00000
    342       0.1248      2.00000
    343       0.1404      2.00000
    344       0.1572      2.00000
    345       0.1962      2.00000
    346       0.1994      2.00000
    347       0.2148      2.00000
    348       0.2229      2.00000
    349       0.2494      2.00000
    350       0.2562      2.00000
    351       0.2661      2.00000
    352       0.2915      2.00000
    353       0.2992      2.00000
    354       0.3169      2.00000
    355       0.3687      2.00000
    356       0.3760      2.00000
    357       0.3972      2.00000
    358       0.4019      2.00000
    359       0.4155      2.00000
    360       0.4290      2.00000
    361       0.4441      2.00000
    362       0.4464      2.00000
    363       0.5161      2.00000
    364       0.5178      2.00000
    365       0.5709      2.00000
    366       0.6486      2.00000
    367       0.6507      2.00000
    368       0.7295      2.00000
    369       0.7769      2.00000
    370       0.8174      2.00000
    371       0.8441      2.00000
    372       0.8809      2.00000
    373       0.8890      2.00000
    374       0.9089      2.00000
    375       0.9533      2.00000
    376       0.9829      2.00000
    377       0.9879      2.00000
    378       1.0068      2.00000
    379       1.0327      2.00000
    380       1.0714      2.00000
    381       1.0958      2.00000
    382       1.1177      2.00000
    383       1.1345      2.00000
    384       1.1399      2.00000
    385       1.1575      2.00000
    386       1.1633      2.00000
    387       1.2166      2.00000
    388       1.2232      2.00000
    389       1.2340      2.00000
    390       1.2431      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2767      2.00000
    394       1.2822      2.00000
    395       1.3277      2.00000
    396       1.3374      2.00000
    397       1.3775      2.00000
    398       1.3923      2.00000
    399       1.4232      2.00000
    400       1.4390      2.00000
    401       1.4469      2.00000
    402       1.4573      2.00000
    403       1.4631      2.00000
    404       1.4683      2.00000
    405       1.4794      2.00000
    406       1.4980      2.00000
    407       1.5055      2.00000
    408       1.5386      2.00000
    409       1.5511      2.00000
    410       1.5575      2.00000
    411       1.5763      2.00000
    412       1.5820      2.00000
    413       1.6011      2.00000
    414       1.6096      2.00000
    415       1.6492      2.00000
    416       1.6508      2.00000
    417       1.6640      2.00000
    418       1.6901      2.00000
    419       1.7150      2.00000
    420       1.7443      2.00000
    421       1.7512      2.00000
    422       1.7861      2.00000
    423       1.8075      2.00000
    424       1.8108      2.00000
    425       1.8347      2.00000
    426       1.8791      2.00000
    427       1.9102      2.00000
    428       1.9160      2.00000
    429       1.9242      2.00000
    430       1.9907      2.00000
    431       1.9923      2.00000
    432       2.0128      2.00000
    433       6.8282      0.00000
    434       7.6276      0.00000
    435       7.7312      0.00000
    436       8.0575      0.00000
    437       8.1473      0.00000
    438       8.1973      0.00000
    439       8.2256      0.00000
    440       8.4041      0.00000
    441       8.4537      0.00000
    442       8.5004      0.00000
    443       8.5250      0.00000
    444       8.5587      0.00000
    445       8.5681      0.00000
    446       8.5750      0.00000
    447       8.6108      0.00000
    448       8.6624      0.00000
    449       8.6771      0.00000
    450       8.7039      0.00000
    451       8.7125      0.00000
    452       8.7505      0.00000
    453       8.7664      0.00000
    454       8.7721      0.00000
    455       8.8361      0.00000
    456       8.8437      0.00000
    457       8.8590      0.00000
    458       8.8618      0.00000
    459       8.9022      0.00000
    460       8.9300      0.00000
    461       8.9383      0.00000
    462       8.9505      0.00000
    463       8.9610      0.00000
    464       8.9773      0.00000
    465       8.9873      0.00000
    466       8.9982      0.00000
    467       9.0428      0.00000
    468       9.0754      0.00000
    469       9.1157      0.00000
    470       9.1247      0.00000
    471       9.1408      0.00000
    472       9.1693      0.00000
    473       9.1808      0.00000
    474       9.2047      0.00000
    475       9.2202      0.00000
    476       9.2366      0.00000
    477       9.2676      0.00000
    478       9.2737      0.00000
    479       9.2896      0.00000
    480       9.3096      0.00000
    481       9.3140      0.00000
    482       9.3216      0.00000
    483       9.3310      0.00000
    484       9.3511      0.00000
    485       9.3650      0.00000
    486       9.3887      0.00000
    487       9.4008      0.00000
    488       9.4233      0.00000
    489       9.4455      0.00000
    490       9.4544      0.00000
    491       9.4629      0.00000
    492       9.4788      0.00000
    493       9.4893      0.00000
    494       9.4998      0.00000
    495       9.5132      0.00000
    496       9.5221      0.00000
    497       9.5349      0.00000
    498       9.5513      0.00000
    499       9.5820      0.00000
    500       9.5900      0.00000
    501       9.6009      0.00000
    502       9.6264      0.00000
    503       9.6289      0.00000
    504       9.6534      0.00000
    505       9.6660      0.00000
    506       9.6780      0.00000
    507       9.6839      0.00000
    508       9.6968      0.00000
    509       9.7091      0.00000
    510       9.7274      0.00000
    511       9.7378      0.00000
    512       9.7488      0.00000
    513       9.7626      0.00000
    514       9.7812      0.00000
    515       9.8016      0.00000
    516       9.8067      0.00000
    517       9.8166      0.00000
    518       9.8373      0.00000
    519       9.8562      0.00000
    520       9.8614      0.00000
    521       9.8792      0.00000
    522       9.8878      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2908      2.00000
      3     -36.2125      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0951      2.00000
      8     -35.9535      2.00000
      9     -35.8941      2.00000
     10     -35.8887      2.00000
     11     -35.8587      2.00000
     12     -35.8265      2.00000
     13     -35.7706      2.00000
     14     -35.7591      2.00000
     15     -35.7465      2.00000
     16     -35.7369      2.00000
     17     -35.7250      2.00000
     18     -35.7213      2.00000
     19     -35.6919      2.00000
     20     -35.6844      2.00000
     21     -35.6506      2.00000
     22     -35.5388      2.00000
     23     -35.5376      2.00000
     24     -35.5276      2.00000
     25     -35.5145      2.00000
     26     -35.5023      2.00000
     27     -35.4961      2.00000
     28     -35.4346      2.00000
     29     -35.4314      2.00000
     30     -35.4213      2.00000
     31     -18.8090      2.00000
     32     -18.6935      2.00000
     33     -18.5607      2.00000
     34     -18.3712      2.00000
     35     -18.3557      2.00000
     36     -18.3224      2.00000
     37     -18.3149      2.00000
     38     -18.2534      2.00000
     39     -18.2377      2.00000
     40     -18.1956      2.00000
     41     -18.1110      2.00000
     42     -18.1047      2.00000
     43     -18.0446      2.00000
     44     -18.0316      2.00000
     45     -18.0090      2.00000
     46     -17.9923      2.00000
     47     -17.9815      2.00000
     48     -17.9127      2.00000
     49     -17.8505      2.00000
     50     -17.6753      2.00000
     51     -17.6427      2.00000
     52     -17.5392      2.00000
     53     -17.5254      2.00000
     54     -17.5057      2.00000
     55     -17.4778      2.00000
     56     -17.4518      2.00000
     57     -17.3908      2.00000
     58     -17.3700      2.00000
     59     -17.3356      2.00000
     60     -17.3263      2.00000
     61     -17.3147      2.00000
     62     -17.3038      2.00000
     63     -17.2873      2.00000
     64     -17.2301      2.00000
     65     -17.2143      2.00000
     66     -17.2058      2.00000
     67     -17.2006      2.00000
     68     -17.1840      2.00000
     69     -17.1781      2.00000
     70     -17.1666      2.00000
     71     -17.1524      2.00000
     72     -17.1455      2.00000
     73     -17.1215      2.00000
     74     -17.1100      2.00000
     75     -17.0817      2.00000
     76     -17.0699      2.00000
     77     -17.0646      2.00000
     78     -17.0408      2.00000
     79     -17.0397      2.00000
     80     -17.0221      2.00000
     81     -17.0171      2.00000
     82     -17.0101      2.00000
     83     -16.9966      2.00000
     84     -16.9903      2.00000
     85     -16.9808      2.00000
     86     -16.9668      2.00000
     87     -16.9627      2.00000
     88     -16.9570      2.00000
     89     -16.9453      2.00000
     90     -16.9290      2.00000
     91     -16.9203      2.00000
     92     -16.9151      2.00000
     93     -16.8992      2.00000
     94     -16.8928      2.00000
     95     -16.8825      2.00000
     96     -16.8609      2.00000
     97     -16.8561      2.00000
     98     -16.8486      2.00000
     99     -16.8411      2.00000
    100     -16.8233      2.00000
    101     -16.8181      2.00000
    102     -16.8082      2.00000
    103     -16.8071      2.00000
    104     -16.7919      2.00000
    105     -16.7834      2.00000
    106     -16.7741      2.00000
    107     -16.7595      2.00000
    108     -16.7547      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7129      2.00000
    113     -16.7061      2.00000
    114     -16.7036      2.00000
    115     -16.6905      2.00000
    116     -16.6883      2.00000
    117     -16.6733      2.00000
    118     -16.6690      2.00000
    119     -16.6482      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6204      2.00000
    123     -16.5984      2.00000
    124     -16.5882      2.00000
    125     -16.5799      2.00000
    126     -16.5717      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5478      2.00000
    130     -16.5367      2.00000
    131     -16.5286      2.00000
    132     -16.4807      2.00000
    133     -16.4663      2.00000
    134     -16.4353      2.00000
    135     -16.4264      2.00000
    136     -16.4025      2.00000
    137     -16.3943      2.00000
    138     -16.3637      2.00000
    139     -16.3347      2.00000
    140     -15.8714      2.00000
    141     -15.7652      2.00000
    142     -15.7479      2.00000
    143     -15.6718      2.00000
    144     -15.5792      2.00000
    145     -15.5473      2.00000
    146     -15.5263      2.00000
    147     -15.4934      2.00000
    148     -15.4583      2.00000
    149     -15.4059      2.00000
    150     -15.3898      2.00000
    151     -15.3760      2.00000
    152     -15.3682      2.00000
    153     -15.3580      2.00000
    154     -15.3415      2.00000
    155     -15.3020      2.00000
    156     -15.2897      2.00000
    157     -15.2788      2.00000
    158     -15.2455      2.00000
    159     -15.2137      2.00000
    160     -15.2063      2.00000
    161     -15.2002      2.00000
    162     -15.1963      2.00000
    163     -15.1898      2.00000
    164     -15.1795      2.00000
    165     -15.1731      2.00000
    166     -15.1673      2.00000
    167     -15.1498      2.00000
    168     -15.1394      2.00000
    169     -15.1076      2.00000
    170     -15.0948      2.00000
    171     -15.0773      2.00000
    172     -15.0690      2.00000
    173     -15.0495      2.00000
    174     -15.0405      2.00000
    175     -15.0303      2.00000
    176     -15.0075      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9767      2.00000
    180     -14.9546      2.00000
    181     -14.9365      2.00000
    182     -14.9212      2.00000
    183     -14.9097      2.00000
    184     -14.8948      2.00000
    185     -14.8817      2.00000
    186     -14.8675      2.00000
    187     -14.8562      2.00000
    188     -14.8450      2.00000
    189     -14.8281      2.00000
    190     -14.8220      2.00000
    191     -14.7904      2.00000
    192     -14.7652      2.00000
    193     -14.7551      2.00000
    194     -14.7406      2.00000
    195     -14.7231      2.00000
    196     -14.5570      2.00000
    197     -14.5284      2.00000
    198     -14.4513      2.00000
    199      -6.5237      2.00000
    200      -5.4191      2.00000
    201      -5.3317      2.00000
    202      -5.2452      2.00000
    203      -5.0849      2.00000
    204      -5.0777      2.00000
    205      -4.9954      2.00000
    206      -4.9764      2.00000
    207      -4.9541      2.00000
    208      -4.9329      2.00000
    209      -4.8820      2.00000
    210      -4.8024      2.00000
    211      -4.7880      2.00000
    212      -4.7453      2.00000
    213      -4.6978      2.00000
    214      -4.6778      2.00000
    215      -4.6644      2.00000
    216      -4.6011      2.00000
    217      -4.5336      2.00000
    218      -3.7052      2.00000
    219      -3.4729      2.00000
    220      -3.3764      2.00000
    221      -3.2541      2.00000
    222      -3.2056      2.00000
    223      -3.1528      2.00000
    224      -3.1334      2.00000
    225      -3.1098      2.00000
    226      -3.0918      2.00000
    227      -3.0589      2.00000
    228      -3.0141      2.00000
    229      -3.0024      2.00000
    230      -2.9603      2.00000
    231      -2.9575      2.00000
    232      -2.9500      2.00000
    233      -2.9352      2.00000
    234      -2.8985      2.00000
    235      -2.8558      2.00000
    236      -2.8327      2.00000
    237      -2.7911      2.00000
    238      -2.7725      2.00000
    239      -2.7680      2.00000
    240      -2.7362      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7013      2.00000
    244      -2.6954      2.00000
    245      -2.6902      2.00000
    246      -2.6679      2.00000
    247      -2.6421      2.00000
    248      -2.6311      2.00000
    249      -2.6226      2.00000
    250      -2.5889      2.00000
    251      -2.5811      2.00000
    252      -2.5781      2.00000
    253      -2.5650      2.00000
    254      -2.5315      2.00000
    255      -2.5110      2.00000
    256      -2.4897      2.00000
    257      -2.4794      2.00000
    258      -2.4434      2.00000
    259      -2.4175      2.00000
    260      -2.3918      2.00000
    261      -2.3881      2.00000
    262      -2.3740      2.00000
    263      -2.3418      2.00000
    264      -2.3326      2.00000
    265      -2.2937      2.00000
    266      -2.2855      2.00000
    267      -2.2509      2.00000
    268      -2.2161      2.00000
    269      -2.2000      2.00000
    270      -2.1861      2.00000
    271      -2.1748      2.00000
    272      -2.1480      2.00000
    273      -2.1210      2.00000
    274      -2.0796      2.00000
    275      -2.0226      2.00000
    276      -1.9448      2.00000
    277      -1.6217      2.00000
    278      -1.4820      2.00000
    279      -1.2252      2.00000
    280      -1.1516      2.00000
    281      -1.0900      2.00000
    282      -1.0346      2.00000
    283      -1.0034      2.00000
    284      -0.9889      2.00000
    285      -0.9586      2.00000
    286      -0.8690      2.00000
    287      -0.8507      2.00000
    288      -0.8375      2.00000
    289      -0.8092      2.00000
    290      -0.7846      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7334      2.00000
    294      -0.7209      2.00000
    295      -0.6907      2.00000
    296      -0.6824      2.00000
    297      -0.6763      2.00000
    298      -0.6366      2.00000
    299      -0.6215      2.00000
    300      -0.6073      2.00000
    301      -0.5842      2.00000
    302      -0.5589      2.00000
    303      -0.5510      2.00000
    304      -0.5438      2.00000
    305      -0.5322      2.00000
    306      -0.4893      2.00000
    307      -0.4634      2.00000
    308      -0.4574      2.00000
    309      -0.4468      2.00000
    310      -0.4270      2.00000
    311      -0.4073      2.00000
    312      -0.3806      2.00000
    313      -0.3692      2.00000
    314      -0.3629      2.00000
    315      -0.3448      2.00000
    316      -0.3344      2.00000
    317      -0.3074      2.00000
    318      -0.3017      2.00000
    319      -0.2891      2.00000
    320      -0.2826      2.00000
    321      -0.2619      2.00000
    322      -0.2346      2.00000
    323      -0.2318      2.00000
    324      -0.2240      2.00000
    325      -0.2172      2.00000
    326      -0.1944      2.00000
    327      -0.1814      2.00000
    328      -0.1653      2.00000
    329      -0.1588      2.00000
    330      -0.1324      2.00000
    331      -0.1191      2.00000
    332      -0.1180      2.00000
    333      -0.0871      2.00000
    334      -0.0755      2.00000
    335      -0.0526      2.00000
    336      -0.0263      2.00000
    337      -0.0007      2.00000
    338       0.0086      2.00000
    339       0.0309      2.00000
    340       0.0419      2.00000
    341       0.0597      2.00000
    342       0.0752      2.00000
    343       0.0846      2.00000
    344       0.1236      2.00000
    345       0.1521      2.00000
    346       0.1758      2.00000
    347       0.2029      2.00000
    348       0.2121      2.00000
    349       0.2264      2.00000
    350       0.2335      2.00000
    351       0.2569      2.00000
    352       0.2786      2.00000
    353       0.3019      2.00000
    354       0.3297      2.00000
    355       0.3450      2.00000
    356       0.3776      2.00000
    357       0.4102      2.00000
    358       0.4232      2.00000
    359       0.4600      2.00000
    360       0.4748      2.00000
    361       0.4908      2.00000
    362       0.5311      2.00000
    363       0.5474      2.00000
    364       0.5576      2.00000
    365       0.6511      2.00000
    366       0.6706      2.00000
    367       0.6813      2.00000
    368       0.7037      2.00000
    369       0.7216      2.00000
    370       0.7561      2.00000
    371       0.8348      2.00000
    372       0.8580      2.00000
    373       0.9067      2.00000
    374       0.9223      2.00000
    375       0.9748      2.00000
    376       1.0073      2.00000
    377       1.0127      2.00000
    378       1.0481      2.00000
    379       1.0541      2.00000
    380       1.0918      2.00000
    381       1.1066      2.00000
    382       1.1144      2.00000
    383       1.1563      2.00000
    384       1.1647      2.00000
    385       1.1911      2.00000
    386       1.2001      2.00000
    387       1.2202      2.00000
    388       1.2348      2.00000
    389       1.2520      2.00000
    390       1.2662      2.00000
    391       1.2728      2.00000
    392       1.2872      2.00000
    393       1.2920      2.00000
    394       1.3185      2.00000
    395       1.3378      2.00000
    396       1.3465      2.00000
    397       1.3681      2.00000
    398       1.3734      2.00000
    399       1.3975      2.00000
    400       1.4023      2.00000
    401       1.4136      2.00000
    402       1.4320      2.00000
    403       1.4418      2.00000
    404       1.4699      2.00000
    405       1.4744      2.00000
    406       1.4831      2.00000
    407       1.4981      2.00000
    408       1.5093      2.00000
    409       1.5126      2.00000
    410       1.5430      2.00000
    411       1.5522      2.00000
    412       1.5696      2.00000
    413       1.6004      2.00000
    414       1.6139      2.00000
    415       1.6149      2.00000
    416       1.6262      2.00000
    417       1.6501      2.00000
    418       1.6526      2.00000
    419       1.6931      2.00000
    420       1.6993      2.00000
    421       1.7150      2.00000
    422       1.7466      2.00000
    423       1.7657      2.00000
    424       1.7874      2.00000
    425       1.8020      2.00000
    426       1.8237      2.00000
    427       1.8296      2.00000
    428       1.8782      2.00000
    429       1.9334      2.00000
    430       1.9692      2.00000
    431       1.9913      2.00000
    432       2.0456      2.00000
    433       7.2562      0.00000
    434       7.9474      0.00000
    435       8.0132      0.00000
    436       8.0709      0.00000
    437       8.0807      0.00000
    438       8.1604      0.00000
    439       8.2377      0.00000
    440       8.3494      0.00000
    441       8.4078      0.00000
    442       8.4381      0.00000
    443       8.4772      0.00000
    444       8.5103      0.00000
    445       8.5729      0.00000
    446       8.5942      0.00000
    447       8.6100      0.00000
    448       8.6279      0.00000
    449       8.6643      0.00000
    450       8.6694      0.00000
    451       8.7163      0.00000
    452       8.7426      0.00000
    453       8.7668      0.00000
    454       8.8017      0.00000
    455       8.8148      0.00000
    456       8.8288      0.00000
    457       8.8631      0.00000
    458       8.8846      0.00000
    459       8.9058      0.00000
    460       8.9147      0.00000
    461       8.9506      0.00000
    462       8.9795      0.00000
    463       8.9968      0.00000
    464       9.0053      0.00000
    465       9.0331      0.00000
    466       9.0436      0.00000
    467       9.0718      0.00000
    468       9.0896      0.00000
    469       9.1110      0.00000
    470       9.1261      0.00000
    471       9.1476      0.00000
    472       9.1656      0.00000
    473       9.1768      0.00000
    474       9.2035      0.00000
    475       9.2200      0.00000
    476       9.2298      0.00000
    477       9.2382      0.00000
    478       9.2562      0.00000
    479       9.2608      0.00000
    480       9.2715      0.00000
    481       9.3009      0.00000
    482       9.3141      0.00000
    483       9.3322      0.00000
    484       9.3389      0.00000
    485       9.3663      0.00000
    486       9.3711      0.00000
    487       9.3982      0.00000
    488       9.4032      0.00000
    489       9.4153      0.00000
    490       9.4220      0.00000
    491       9.4374      0.00000
    492       9.4415      0.00000
    493       9.4637      0.00000
    494       9.4808      0.00000
    495       9.4951      0.00000
    496       9.5102      0.00000
    497       9.5286      0.00000
    498       9.5346      0.00000
    499       9.5524      0.00000
    500       9.5653      0.00000
    501       9.5736      0.00000
    502       9.6020      0.00000
    503       9.6090      0.00000
    504       9.6143      0.00000
    505       9.6245      0.00000
    506       9.6383      0.00000
    507       9.6436      0.00000
    508       9.6597      0.00000
    509       9.6786      0.00000
    510       9.6860      0.00000
    511       9.7072      0.00000
    512       9.7119      0.00000
    513       9.7130      0.00000
    514       9.7322      0.00000
    515       9.7664      0.00000
    516       9.7813      0.00000
    517       9.8059      0.00000
    518       9.8215      0.00000
    519       9.8424      0.00000
    520       9.8507      0.00000
    521       9.8567      0.00000
    522       9.8815      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2908      2.00000
      3     -36.2125      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0951      2.00000
      8     -35.9535      2.00000
      9     -35.8941      2.00000
     10     -35.8887      2.00000
     11     -35.8587      2.00000
     12     -35.8265      2.00000
     13     -35.7706      2.00000
     14     -35.7591      2.00000
     15     -35.7465      2.00000
     16     -35.7369      2.00000
     17     -35.7250      2.00000
     18     -35.7213      2.00000
     19     -35.6919      2.00000
     20     -35.6844      2.00000
     21     -35.6506      2.00000
     22     -35.5388      2.00000
     23     -35.5376      2.00000
     24     -35.5276      2.00000
     25     -35.5145      2.00000
     26     -35.5023      2.00000
     27     -35.4961      2.00000
     28     -35.4346      2.00000
     29     -35.4314      2.00000
     30     -35.4213      2.00000
     31     -18.8170      2.00000
     32     -18.6502      2.00000
     33     -18.6007      2.00000
     34     -18.3729      2.00000
     35     -18.3532      2.00000
     36     -18.3228      2.00000
     37     -18.3077      2.00000
     38     -18.2613      2.00000
     39     -18.2269      2.00000
     40     -18.2066      2.00000
     41     -18.1147      2.00000
     42     -18.1030      2.00000
     43     -18.0378      2.00000
     44     -18.0299      2.00000
     45     -18.0167      2.00000
     46     -17.9940      2.00000
     47     -17.9831      2.00000
     48     -17.9129      2.00000
     49     -17.8498      2.00000
     50     -17.6535      2.00000
     51     -17.6286      2.00000
     52     -17.5712      2.00000
     53     -17.5240      2.00000
     54     -17.4877      2.00000
     55     -17.4686      2.00000
     56     -17.4309      2.00000
     57     -17.4185      2.00000
     58     -17.3933      2.00000
     59     -17.3539      2.00000
     60     -17.3287      2.00000
     61     -17.3107      2.00000
     62     -17.2995      2.00000
     63     -17.2669      2.00000
     64     -17.2214      2.00000
     65     -17.2170      2.00000
     66     -17.2111      2.00000
     67     -17.2048      2.00000
     68     -17.1921      2.00000
     69     -17.1824      2.00000
     70     -17.1687      2.00000
     71     -17.1625      2.00000
     72     -17.1319      2.00000
     73     -17.1210      2.00000
     74     -17.1004      2.00000
     75     -17.0779      2.00000
     76     -17.0719      2.00000
     77     -17.0567      2.00000
     78     -17.0457      2.00000
     79     -17.0388      2.00000
     80     -17.0268      2.00000
     81     -17.0146      2.00000
     82     -17.0081      2.00000
     83     -17.0004      2.00000
     84     -16.9855      2.00000
     85     -16.9749      2.00000
     86     -16.9698      2.00000
     87     -16.9656      2.00000
     88     -16.9604      2.00000
     89     -16.9528      2.00000
     90     -16.9375      2.00000
     91     -16.9191      2.00000
     92     -16.9120      2.00000
     93     -16.8947      2.00000
     94     -16.8856      2.00000
     95     -16.8782      2.00000
     96     -16.8654      2.00000
     97     -16.8553      2.00000
     98     -16.8445      2.00000
     99     -16.8431      2.00000
    100     -16.8257      2.00000
    101     -16.8214      2.00000
    102     -16.8128      2.00000
    103     -16.7910      2.00000
    104     -16.7897      2.00000
    105     -16.7838      2.00000
    106     -16.7759      2.00000
    107     -16.7670      2.00000
    108     -16.7545      2.00000
    109     -16.7472      2.00000
    110     -16.7380      2.00000
    111     -16.7354      2.00000
    112     -16.7216      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6885      2.00000
    117     -16.6797      2.00000
    118     -16.6587      2.00000
    119     -16.6448      2.00000
    120     -16.6346      2.00000
    121     -16.6267      2.00000
    122     -16.6139      2.00000
    123     -16.5937      2.00000
    124     -16.5932      2.00000
    125     -16.5767      2.00000
    126     -16.5688      2.00000
    127     -16.5645      2.00000
    128     -16.5530      2.00000
    129     -16.5469      2.00000
    130     -16.5367      2.00000
    131     -16.5278      2.00000
    132     -16.4900      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4300      2.00000
    136     -16.3994      2.00000
    137     -16.3958      2.00000
    138     -16.3612      2.00000
    139     -16.3351      2.00000
    140     -15.8669      2.00000
    141     -15.7588      2.00000
    142     -15.7275      2.00000
    143     -15.6889      2.00000
    144     -15.5983      2.00000
    145     -15.5592      2.00000
    146     -15.5346      2.00000
    147     -15.4943      2.00000
    148     -15.4415      2.00000
    149     -15.4070      2.00000
    150     -15.3931      2.00000
    151     -15.3821      2.00000
    152     -15.3738      2.00000
    153     -15.3490      2.00000
    154     -15.3293      2.00000
    155     -15.3161      2.00000
    156     -15.2857      2.00000
    157     -15.2686      2.00000
    158     -15.2384      2.00000
    159     -15.2211      2.00000
    160     -15.2141      2.00000
    161     -15.1992      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1786      2.00000
    165     -15.1740      2.00000
    166     -15.1628      2.00000
    167     -15.1558      2.00000
    168     -15.1354      2.00000
    169     -15.1091      2.00000
    170     -15.0954      2.00000
    171     -15.0764      2.00000
    172     -15.0690      2.00000
    173     -15.0476      2.00000
    174     -15.0400      2.00000
    175     -15.0271      2.00000
    176     -15.0043      2.00000
    177     -14.9982      2.00000
    178     -14.9895      2.00000
    179     -14.9755      2.00000
    180     -14.9593      2.00000
    181     -14.9333      2.00000
    182     -14.9225      2.00000
    183     -14.9117      2.00000
    184     -14.8915      2.00000
    185     -14.8877      2.00000
    186     -14.8656      2.00000
    187     -14.8552      2.00000
    188     -14.8400      2.00000
    189     -14.8306      2.00000
    190     -14.8206      2.00000
    191     -14.7900      2.00000
    192     -14.7643      2.00000
    193     -14.7568      2.00000
    194     -14.7394      2.00000
    195     -14.7244      2.00000
    196     -14.5573      2.00000
    197     -14.5280      2.00000
    198     -14.4513      2.00000
    199      -6.5214      2.00000
    200      -5.4203      2.00000
    201      -5.3063      2.00000
    202      -5.2841      2.00000
    203      -5.0867      2.00000
    204      -5.0715      2.00000
    205      -4.9879      2.00000
    206      -4.9635      2.00000
    207      -4.9580      2.00000
    208      -4.9375      2.00000
    209      -4.8810      2.00000
    210      -4.7986      2.00000
    211      -4.7890      2.00000
    212      -4.7487      2.00000
    213      -4.7041      2.00000
    214      -4.6747      2.00000
    215      -4.6631      2.00000
    216      -4.6012      2.00000
    217      -4.5343      2.00000
    218      -3.6546      2.00000
    219      -3.4758      2.00000
    220      -3.3993      2.00000
    221      -3.2729      2.00000
    222      -3.2471      2.00000
    223      -3.1932      2.00000
    224      -3.1380      2.00000
    225      -3.0885      2.00000
    226      -3.0637      2.00000
    227      -3.0479      2.00000
    228      -3.0060      2.00000
    229      -2.9841      2.00000
    230      -2.9715      2.00000
    231      -2.9650      2.00000
    232      -2.9558      2.00000
    233      -2.9191      2.00000
    234      -2.9097      2.00000
    235      -2.8598      2.00000
    236      -2.8249      2.00000
    237      -2.7974      2.00000
    238      -2.7892      2.00000
    239      -2.7644      2.00000
    240      -2.7351      2.00000
    241      -2.7272      2.00000
    242      -2.7197      2.00000
    243      -2.7095      2.00000
    244      -2.6978      2.00000
    245      -2.6896      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6149      2.00000
    250      -2.5869      2.00000
    251      -2.5708      2.00000
    252      -2.5674      2.00000
    253      -2.5522      2.00000
    254      -2.5359      2.00000
    255      -2.5102      2.00000
    256      -2.4913      2.00000
    257      -2.4756      2.00000
    258      -2.4445      2.00000
    259      -2.4189      2.00000
    260      -2.3900      2.00000
    261      -2.3838      2.00000
    262      -2.3716      2.00000
    263      -2.3433      2.00000
    264      -2.3275      2.00000
    265      -2.3067      2.00000
    266      -2.2793      2.00000
    267      -2.2514      2.00000
    268      -2.2173      2.00000
    269      -2.1960      2.00000
    270      -2.1857      2.00000
    271      -2.1753      2.00000
    272      -2.1434      2.00000
    273      -2.1220      2.00000
    274      -2.0825      2.00000
    275      -2.0193      2.00000
    276      -1.9465      2.00000
    277      -1.6217      2.00000
    278      -1.4414      2.00000
    279      -1.2248      2.00000
    280      -1.1635      2.00000
    281      -1.0980      2.00000
    282      -1.0649      2.00000
    283      -0.9997      2.00000
    284      -0.9864      2.00000
    285      -0.9602      2.00000
    286      -0.8734      2.00000
    287      -0.8527      2.00000
    288      -0.8429      2.00000
    289      -0.8028      2.00000
    290      -0.7893      2.00000
    291      -0.7682      2.00000
    292      -0.7453      2.00000
    293      -0.7396      2.00000
    294      -0.7244      2.00000
    295      -0.6893      2.00000
    296      -0.6741      2.00000
    297      -0.6588      2.00000
    298      -0.6412      2.00000
    299      -0.6327      2.00000
    300      -0.6204      2.00000
    301      -0.6002      2.00000
    302      -0.5603      2.00000
    303      -0.5479      2.00000
    304      -0.5439      2.00000
    305      -0.5390      2.00000
    306      -0.4924      2.00000
    307      -0.4770      2.00000
    308      -0.4502      2.00000
    309      -0.4481      2.00000
    310      -0.4216      2.00000
    311      -0.3909      2.00000
    312      -0.3837      2.00000
    313      -0.3793      2.00000
    314      -0.3633      2.00000
    315      -0.3404      2.00000
    316      -0.3233      2.00000
    317      -0.3075      2.00000
    318      -0.3015      2.00000
    319      -0.2850      2.00000
    320      -0.2797      2.00000
    321      -0.2691      2.00000
    322      -0.2408      2.00000
    323      -0.2368      2.00000
    324      -0.2262      2.00000
    325      -0.2149      2.00000
    326      -0.2035      2.00000
    327      -0.1814      2.00000
    328      -0.1580      2.00000
    329      -0.1528      2.00000
    330      -0.1406      2.00000
    331      -0.1202      2.00000
    332      -0.1142      2.00000
    333      -0.0832      2.00000
    334      -0.0682      2.00000
    335      -0.0428      2.00000
    336      -0.0158      2.00000
    337      -0.0073      2.00000
    338       0.0130      2.00000
    339       0.0200      2.00000
    340       0.0514      2.00000
    341       0.0641      2.00000
    342       0.0737      2.00000
    343       0.0787      2.00000
    344       0.1365      2.00000
    345       0.1539      2.00000
    346       0.1614      2.00000
    347       0.2030      2.00000
    348       0.2062      2.00000
    349       0.2289      2.00000
    350       0.2437      2.00000
    351       0.2540      2.00000
    352       0.2786      2.00000
    353       0.3029      2.00000
    354       0.3354      2.00000
    355       0.3422      2.00000
    356       0.3838      2.00000
    357       0.4033      2.00000
    358       0.4303      2.00000
    359       0.4502      2.00000
    360       0.4793      2.00000
    361       0.4915      2.00000
    362       0.5196      2.00000
    363       0.5511      2.00000
    364       0.5601      2.00000
    365       0.6539      2.00000
    366       0.6802      2.00000
    367       0.6984      2.00000
    368       0.7104      2.00000
    369       0.7256      2.00000
    370       0.7506      2.00000
    371       0.8279      2.00000
    372       0.8644      2.00000
    373       0.9074      2.00000
    374       0.9528      2.00000
    375       0.9547      2.00000
    376       0.9977      2.00000
    377       1.0086      2.00000
    378       1.0424      2.00000
    379       1.0583      2.00000
    380       1.0887      2.00000
    381       1.1023      2.00000
    382       1.1302      2.00000
    383       1.1393      2.00000
    384       1.1500      2.00000
    385       1.1796      2.00000
    386       1.2163      2.00000
    387       1.2172      2.00000
    388       1.2434      2.00000
    389       1.2470      2.00000
    390       1.2605      2.00000
    391       1.2644      2.00000
    392       1.2888      2.00000
    393       1.3043      2.00000
    394       1.3260      2.00000
    395       1.3343      2.00000
    396       1.3471      2.00000
    397       1.3724      2.00000
    398       1.3771      2.00000
    399       1.3856      2.00000
    400       1.4145      2.00000
    401       1.4181      2.00000
    402       1.4334      2.00000
    403       1.4450      2.00000
    404       1.4533      2.00000
    405       1.4695      2.00000
    406       1.4847      2.00000
    407       1.4965      2.00000
    408       1.5084      2.00000
    409       1.5202      2.00000
    410       1.5355      2.00000
    411       1.5552      2.00000
    412       1.5796      2.00000
    413       1.5922      2.00000
    414       1.6052      2.00000
    415       1.6221      2.00000
    416       1.6258      2.00000
    417       1.6479      2.00000
    418       1.6617      2.00000
    419       1.6869      2.00000
    420       1.7037      2.00000
    421       1.7204      2.00000
    422       1.7474      2.00000
    423       1.7631      2.00000
    424       1.7883      2.00000
    425       1.8036      2.00000
    426       1.8231      2.00000
    427       1.8324      2.00000
    428       1.8760      2.00000
    429       1.9338      2.00000
    430       1.9693      2.00000
    431       1.9888      2.00000
    432       2.0455      2.00000
    433       7.2636      0.00000
    434       7.8712      0.00000
    435       8.0179      0.00000
    436       8.0854      0.00000
    437       8.1099      0.00000
    438       8.1511      0.00000
    439       8.2936      0.00000
    440       8.3758      0.00000
    441       8.3905      0.00000
    442       8.4396      0.00000
    443       8.4633      0.00000
    444       8.5073      0.00000
    445       8.5356      0.00000
    446       8.5778      0.00000
    447       8.6317      0.00000
    448       8.6439      0.00000
    449       8.6819      0.00000
    450       8.7105      0.00000
    451       8.7403      0.00000
    452       8.7477      0.00000
    453       8.7574      0.00000
    454       8.7748      0.00000
    455       8.8203      0.00000
    456       8.8387      0.00000
    457       8.8686      0.00000
    458       8.8868      0.00000
    459       8.9162      0.00000
    460       8.9195      0.00000
    461       8.9393      0.00000
    462       8.9497      0.00000
    463       8.9891      0.00000
    464       9.0106      0.00000
    465       9.0350      0.00000
    466       9.0368      0.00000
    467       9.0590      0.00000
    468       9.0851      0.00000
    469       9.1080      0.00000
    470       9.1286      0.00000
    471       9.1407      0.00000
    472       9.1455      0.00000
    473       9.1629      0.00000
    474       9.1865      0.00000
    475       9.1966      0.00000
    476       9.2171      0.00000
    477       9.2311      0.00000
    478       9.2527      0.00000
    479       9.2741      0.00000
    480       9.2880      0.00000
    481       9.2982      0.00000
    482       9.3041      0.00000
    483       9.3260      0.00000
    484       9.3415      0.00000
    485       9.3559      0.00000
    486       9.3672      0.00000
    487       9.3821      0.00000
    488       9.3854      0.00000
    489       9.4030      0.00000
    490       9.4209      0.00000
    491       9.4367      0.00000
    492       9.4446      0.00000
    493       9.4686      0.00000
    494       9.4970      0.00000
    495       9.5044      0.00000
    496       9.5224      0.00000
    497       9.5277      0.00000
    498       9.5531      0.00000
    499       9.5554      0.00000
    500       9.5619      0.00000
    501       9.5750      0.00000
    502       9.5894      0.00000
    503       9.5967      0.00000
    504       9.6166      0.00000
    505       9.6252      0.00000
    506       9.6332      0.00000
    507       9.6383      0.00000
    508       9.6501      0.00000
    509       9.6698      0.00000
    510       9.6921      0.00000
    511       9.6934      0.00000
    512       9.7177      0.00000
    513       9.7249      0.00000
    514       9.7423      0.00000
    515       9.7584      0.00000
    516       9.7761      0.00000
    517       9.8154      0.00000
    518       9.8250      0.00000
    519       9.8427      0.00000
    520       9.8577      0.00000
    521       9.8627      0.00000
    522       9.8831      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4145      2.00000
      2     -36.2908      2.00000
      3     -36.2125      2.00000
      4     -36.1532      2.00000
      5     -36.1503      2.00000
      6     -36.1479      2.00000
      7     -36.0951      2.00000
      8     -35.9535      2.00000
      9     -35.8941      2.00000
     10     -35.8887      2.00000
     11     -35.8587      2.00000
     12     -35.8265      2.00000
     13     -35.7706      2.00000
     14     -35.7591      2.00000
     15     -35.7465      2.00000
     16     -35.7369      2.00000
     17     -35.7250      2.00000
     18     -35.7213      2.00000
     19     -35.6919      2.00000
     20     -35.6844      2.00000
     21     -35.6506      2.00000
     22     -35.5388      2.00000
     23     -35.5376      2.00000
     24     -35.5276      2.00000
     25     -35.5145      2.00000
     26     -35.5023      2.00000
     27     -35.4961      2.00000
     28     -35.4346      2.00000
     29     -35.4314      2.00000
     30     -35.4213      2.00000
     31     -18.7926      2.00000
     32     -18.6553      2.00000
     33     -18.6155      2.00000
     34     -18.3778      2.00000
     35     -18.3613      2.00000
     36     -18.3315      2.00000
     37     -18.2946      2.00000
     38     -18.2688      2.00000
     39     -18.2387      2.00000
     40     -18.2052      2.00000
     41     -18.1118      2.00000
     42     -18.1012      2.00000
     43     -18.0419      2.00000
     44     -18.0373      2.00000
     45     -18.0170      2.00000
     46     -17.9946      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8511      2.00000
     50     -17.6686      2.00000
     51     -17.5791      2.00000
     52     -17.5505      2.00000
     53     -17.5287      2.00000
     54     -17.5220      2.00000
     55     -17.4820      2.00000
     56     -17.4115      2.00000
     57     -17.3914      2.00000
     58     -17.3727      2.00000
     59     -17.3476      2.00000
     60     -17.3298      2.00000
     61     -17.3142      2.00000
     62     -17.3120      2.00000
     63     -17.2866      2.00000
     64     -17.2385      2.00000
     65     -17.2138      2.00000
     66     -17.2118      2.00000
     67     -17.2048      2.00000
     68     -17.1910      2.00000
     69     -17.1738      2.00000
     70     -17.1731      2.00000
     71     -17.1598      2.00000
     72     -17.1373      2.00000
     73     -17.1256      2.00000
     74     -17.1108      2.00000
     75     -17.0862      2.00000
     76     -17.0724      2.00000
     77     -17.0649      2.00000
     78     -17.0419      2.00000
     79     -17.0369      2.00000
     80     -17.0222      2.00000
     81     -17.0151      2.00000
     82     -17.0101      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9715      2.00000
     86     -16.9655      2.00000
     87     -16.9546      2.00000
     88     -16.9540      2.00000
     89     -16.9460      2.00000
     90     -16.9282      2.00000
     91     -16.9245      2.00000
     92     -16.9161      2.00000
     93     -16.9047      2.00000
     94     -16.8943      2.00000
     95     -16.8848      2.00000
     96     -16.8655      2.00000
     97     -16.8607      2.00000
     98     -16.8480      2.00000
     99     -16.8348      2.00000
    100     -16.8293      2.00000
    101     -16.8221      2.00000
    102     -16.8042      2.00000
    103     -16.7935      2.00000
    104     -16.7869      2.00000
    105     -16.7805      2.00000
    106     -16.7747      2.00000
    107     -16.7694      2.00000
    108     -16.7633      2.00000
    109     -16.7421      2.00000
    110     -16.7334      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7077      2.00000
    114     -16.6984      2.00000
    115     -16.6974      2.00000
    116     -16.6780      2.00000
    117     -16.6754      2.00000
    118     -16.6688      2.00000
    119     -16.6496      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6153      2.00000
    123     -16.5957      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5698      2.00000
    127     -16.5647      2.00000
    128     -16.5496      2.00000
    129     -16.5444      2.00000
    130     -16.5395      2.00000
    131     -16.5314      2.00000
    132     -16.4824      2.00000
    133     -16.4672      2.00000
    134     -16.4308      2.00000
    135     -16.4280      2.00000
    136     -16.4000      2.00000
    137     -16.3989      2.00000
    138     -16.3630      2.00000
    139     -16.3342      2.00000
    140     -15.8891      2.00000
    141     -15.7429      2.00000
    142     -15.7232      2.00000
    143     -15.6802      2.00000
    144     -15.5902      2.00000
    145     -15.5591      2.00000
    146     -15.5509      2.00000
    147     -15.4733      2.00000
    148     -15.4576      2.00000
    149     -15.4118      2.00000
    150     -15.4087      2.00000
    151     -15.3678      2.00000
    152     -15.3617      2.00000
    153     -15.3437      2.00000
    154     -15.3336      2.00000
    155     -15.3202      2.00000
    156     -15.2916      2.00000
    157     -15.2731      2.00000
    158     -15.2409      2.00000
    159     -15.2180      2.00000
    160     -15.2068      2.00000
    161     -15.2009      2.00000
    162     -15.1952      2.00000
    163     -15.1884      2.00000
    164     -15.1754      2.00000
    165     -15.1714      2.00000
    166     -15.1646      2.00000
    167     -15.1616      2.00000
    168     -15.1328      2.00000
    169     -15.1115      2.00000
    170     -15.0925      2.00000
    171     -15.0831      2.00000
    172     -15.0690      2.00000
    173     -15.0476      2.00000
    174     -15.0423      2.00000
    175     -15.0243      2.00000
    176     -15.0071      2.00000
    177     -14.9970      2.00000
    178     -14.9829      2.00000
    179     -14.9770      2.00000
    180     -14.9576      2.00000
    181     -14.9343      2.00000
    182     -14.9216      2.00000
    183     -14.9131      2.00000
    184     -14.8900      2.00000
    185     -14.8862      2.00000
    186     -14.8644      2.00000
    187     -14.8567      2.00000
    188     -14.8466      2.00000
    189     -14.8269      2.00000
    190     -14.8206      2.00000
    191     -14.7900      2.00000
    192     -14.7664      2.00000
    193     -14.7554      2.00000
    194     -14.7409      2.00000
    195     -14.7245      2.00000
    196     -14.5567      2.00000
    197     -14.5274      2.00000
    198     -14.4518      2.00000
    199      -6.5162      2.00000
    200      -5.4323      2.00000
    201      -5.3308      2.00000
    202      -5.2414      2.00000
    203      -5.0821      2.00000
    204      -5.0786      2.00000
    205      -4.9861      2.00000
    206      -4.9734      2.00000
    207      -4.9655      2.00000
    208      -4.9328      2.00000
    209      -4.8782      2.00000
    210      -4.7989      2.00000
    211      -4.7920      2.00000
    212      -4.7474      2.00000
    213      -4.7063      2.00000
    214      -4.6738      2.00000
    215      -4.6604      2.00000
    216      -4.6003      2.00000
    217      -4.5349      2.00000
    218      -3.6519      2.00000
    219      -3.4354      2.00000
    220      -3.3948      2.00000
    221      -3.2732      2.00000
    222      -3.2389      2.00000
    223      -3.1617      2.00000
    224      -3.1059      2.00000
    225      -3.1017      2.00000
    226      -3.0809      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9950      2.00000
    230      -2.9778      2.00000
    231      -2.9569      2.00000
    232      -2.9238      2.00000
    233      -2.9162      2.00000
    234      -2.9026      2.00000
    235      -2.8672      2.00000
    236      -2.8275      2.00000
    237      -2.8136      2.00000
    238      -2.7810      2.00000
    239      -2.7605      2.00000
    240      -2.7462      2.00000
    241      -2.7447      2.00000
    242      -2.7222      2.00000
    243      -2.7134      2.00000
    244      -2.7053      2.00000
    245      -2.6945      2.00000
    246      -2.6686      2.00000
    247      -2.6602      2.00000
    248      -2.6303      2.00000
    249      -2.6138      2.00000
    250      -2.5919      2.00000
    251      -2.5806      2.00000
    252      -2.5625      2.00000
    253      -2.5560      2.00000
    254      -2.5506      2.00000
    255      -2.5113      2.00000
    256      -2.4881      2.00000
    257      -2.4772      2.00000
    258      -2.4404      2.00000
    259      -2.4161      2.00000
    260      -2.3986      2.00000
    261      -2.3848      2.00000
    262      -2.3743      2.00000
    263      -2.3391      2.00000
    264      -2.3362      2.00000
    265      -2.2971      2.00000
    266      -2.2826      2.00000
    267      -2.2520      2.00000
    268      -2.2208      2.00000
    269      -2.2021      2.00000
    270      -2.1833      2.00000
    271      -2.1811      2.00000
    272      -2.1468      2.00000
    273      -2.1186      2.00000
    274      -2.0791      2.00000
    275      -2.0172      2.00000
    276      -1.9455      2.00000
    277      -1.6225      2.00000
    278      -1.5116      2.00000
    279      -1.2284      2.00000
    280      -1.1329      2.00000
    281      -1.0918      2.00000
    282      -1.0388      2.00000
    283      -0.9775      2.00000
    284      -0.9655      2.00000
    285      -0.9540      2.00000
    286      -0.9095      2.00000
    287      -0.8697      2.00000
    288      -0.8234      2.00000
    289      -0.8028      2.00000
    290      -0.7883      2.00000
    291      -0.7663      2.00000
    292      -0.7605      2.00000
    293      -0.7222      2.00000
    294      -0.7135      2.00000
    295      -0.6934      2.00000
    296      -0.6818      2.00000
    297      -0.6746      2.00000
    298      -0.6494      2.00000
    299      -0.6290      2.00000
    300      -0.6240      2.00000
    301      -0.6096      2.00000
    302      -0.5566      2.00000
    303      -0.5506      2.00000
    304      -0.5345      2.00000
    305      -0.5197      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4588      2.00000
    309      -0.4479      2.00000
    310      -0.4244      2.00000
    311      -0.3819      2.00000
    312      -0.3803      2.00000
    313      -0.3765      2.00000
    314      -0.3595      2.00000
    315      -0.3486      2.00000
    316      -0.3217      2.00000
    317      -0.3107      2.00000
    318      -0.2967      2.00000
    319      -0.2879      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2508      2.00000
    323      -0.2400      2.00000
    324      -0.2255      2.00000
    325      -0.2156      2.00000
    326      -0.2081      2.00000
    327      -0.1787      2.00000
    328      -0.1651      2.00000
    329      -0.1398      2.00000
    330      -0.1299      2.00000
    331      -0.1232      2.00000
    332      -0.1114      2.00000
    333      -0.0868      2.00000
    334      -0.0628      2.00000
    335      -0.0610      2.00000
    336      -0.0122      2.00000
    337       0.0051      2.00000
    338       0.0102      2.00000
    339       0.0267      2.00000
    340       0.0484      2.00000
    341       0.0745      2.00000
    342       0.0813      2.00000
    343       0.0864      2.00000
    344       0.1182      2.00000
    345       0.1587      2.00000
    346       0.1675      2.00000
    347       0.1996      2.00000
    348       0.2128      2.00000
    349       0.2202      2.00000
    350       0.2403      2.00000
    351       0.2530      2.00000
    352       0.2793      2.00000
    353       0.3006      2.00000
    354       0.3355      2.00000
    355       0.3467      2.00000
    356       0.3845      2.00000
    357       0.4056      2.00000
    358       0.4229      2.00000
    359       0.4555      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5274      2.00000
    363       0.5510      2.00000
    364       0.5570      2.00000
    365       0.6495      2.00000
    366       0.6529      2.00000
    367       0.6803      2.00000
    368       0.7060      2.00000
    369       0.7231      2.00000
    370       0.8085      2.00000
    371       0.8219      2.00000
    372       0.8702      2.00000
    373       0.9105      2.00000
    374       0.9196      2.00000
    375       0.9540      2.00000
    376       0.9969      2.00000
    377       1.0245      2.00000
    378       1.0465      2.00000
    379       1.0552      2.00000
    380       1.0759      2.00000
    381       1.0881      2.00000
    382       1.1058      2.00000
    383       1.1459      2.00000
    384       1.1712      2.00000
    385       1.1953      2.00000
    386       1.2073      2.00000
    387       1.2230      2.00000
    388       1.2405      2.00000
    389       1.2479      2.00000
    390       1.2559      2.00000
    391       1.2725      2.00000
    392       1.2814      2.00000
    393       1.2927      2.00000
    394       1.3260      2.00000
    395       1.3389      2.00000
    396       1.3491      2.00000
    397       1.3747      2.00000
    398       1.3919      2.00000
    399       1.3959      2.00000
    400       1.4053      2.00000
    401       1.4166      2.00000
    402       1.4293      2.00000
    403       1.4333      2.00000
    404       1.4640      2.00000
    405       1.4725      2.00000
    406       1.4806      2.00000
    407       1.5090      2.00000
    408       1.5136      2.00000
    409       1.5210      2.00000
    410       1.5339      2.00000
    411       1.5563      2.00000
    412       1.5759      2.00000
    413       1.5987      2.00000
    414       1.6090      2.00000
    415       1.6170      2.00000
    416       1.6246      2.00000
    417       1.6459      2.00000
    418       1.6670      2.00000
    419       1.6918      2.00000
    420       1.6990      2.00000
    421       1.7154      2.00000
    422       1.7387      2.00000
    423       1.7666      2.00000
    424       1.7808      2.00000
    425       1.8051      2.00000
    426       1.8227      2.00000
    427       1.8396      2.00000
    428       1.8706      2.00000
    429       1.9336      2.00000
    430       1.9685      2.00000
    431       1.9915      2.00000
    432       2.0460      2.00000
    433       7.2198      0.00000
    434       7.9377      0.00000
    435       7.9943      0.00000
    436       8.0539      0.00000
    437       8.1257      0.00000
    438       8.1390      0.00000
    439       8.2765      0.00000
    440       8.3357      0.00000
    441       8.4070      0.00000
    442       8.4694      0.00000
    443       8.4832      0.00000
    444       8.5118      0.00000
    445       8.5629      0.00000
    446       8.5975      0.00000
    447       8.6109      0.00000
    448       8.6378      0.00000
    449       8.6655      0.00000
    450       8.6970      0.00000
    451       8.7160      0.00000
    452       8.7376      0.00000
    453       8.7713      0.00000
    454       8.7953      0.00000
    455       8.8249      0.00000
    456       8.8437      0.00000
    457       8.8530      0.00000
    458       8.8774      0.00000
    459       8.8996      0.00000
    460       8.9408      0.00000
    461       8.9585      0.00000
    462       8.9715      0.00000
    463       8.9958      0.00000
    464       9.0157      0.00000
    465       9.0298      0.00000
    466       9.0453      0.00000
    467       9.0543      0.00000
    468       9.0995      0.00000
    469       9.1160      0.00000
    470       9.1411      0.00000
    471       9.1541      0.00000
    472       9.1647      0.00000
    473       9.1856      0.00000
    474       9.2002      0.00000
    475       9.2139      0.00000
    476       9.2245      0.00000
    477       9.2376      0.00000
    478       9.2421      0.00000
    479       9.2575      0.00000
    480       9.2650      0.00000
    481       9.2942      0.00000
    482       9.3129      0.00000
    483       9.3362      0.00000
    484       9.3444      0.00000
    485       9.3568      0.00000
    486       9.3674      0.00000
    487       9.3762      0.00000
    488       9.3858      0.00000
    489       9.4034      0.00000
    490       9.4091      0.00000
    491       9.4342      0.00000
    492       9.4381      0.00000
    493       9.4644      0.00000
    494       9.4777      0.00000
    495       9.4896      0.00000
    496       9.5213      0.00000
    497       9.5376      0.00000
    498       9.5520      0.00000
    499       9.5666      0.00000
    500       9.5747      0.00000
    501       9.5862      0.00000
    502       9.5979      0.00000
    503       9.6036      0.00000
    504       9.6141      0.00000
    505       9.6255      0.00000
    506       9.6489      0.00000
    507       9.6595      0.00000
    508       9.6622      0.00000
    509       9.6846      0.00000
    510       9.7001      0.00000
    511       9.7072      0.00000
    512       9.7171      0.00000
    513       9.7219      0.00000
    514       9.7397      0.00000
    515       9.7646      0.00000
    516       9.7803      0.00000
    517       9.7945      0.00000
    518       9.8071      0.00000
    519       9.8254      0.00000
    520       9.8519      0.00000
    521       9.8630      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.019   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.019  18.309  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.511   0.026   0.021  10.230  -0.034  -0.028
 -0.065   0.083   0.026  -8.587  -0.054  -0.034  10.331   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.272
 -0.030   0.038  10.230  -0.034  -0.028 -12.144   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.072   0.046 -12.280  -0.096
  0.055  -0.070  -0.028   0.072  10.272   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.265  -0.031   0.080   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.080  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16952.88386-16752.18410-15824.38234     3.75465     2.63615   -51.43850
  Hartree  5565.66830  5666.11851  6098.23498     3.57973     3.20750   -26.37081
  E(xc)   -4054.10333 -4053.41377 -4049.05110     0.14150    -0.23952    -0.09916
  Local   -1893.74284 -2179.08642 -3464.09077    -3.86201   -10.69080    73.02371
  n-local -2183.80203 -2182.86211 -2200.13458     0.08001     1.11252    -0.90315
  augment  1164.28479  1163.48435  1164.37862    -0.25787     0.13031     0.46778
  Kinetic 15142.26376 15124.33271 15062.25160    -5.64595     2.44046     5.22657
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.41172   -49.70735   -48.89010    -2.20995    -1.40337    -0.09356
  in kB     -47.34051   -48.60748   -47.80831    -2.16105    -1.37232    -0.09149
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.370E+01 0.100E+03   -.113E+03 0.591E+01 -.127E+03   0.179E+02 -.961E+01 0.265E+02   -.938E-03 -.874E-03 -.315E-04
   0.977E+02 0.575E+01 0.984E+02   -.117E+03 0.272E+01 -.125E+03   0.197E+02 -.847E+01 0.267E+02   0.330E-03 0.479E-03 0.532E-05
   0.107E+03 0.720E+01 0.916E+02   -.125E+03 0.312E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.965E-04 0.760E-03 0.969E-04
   -.891E+02 0.370E+01 -.990E+02   0.106E+03 -.149E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.143E-03 -.693E-05 -.861E-05
   -.113E+03 0.338E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.883E+01 -.272E+02   -.462E-03 -.219E-03 0.433E-03
   -.906E+02 -.512E+00 -.996E+02   0.108E+03 -.101E+02 0.127E+03   -.172E+02 0.106E+02 -.274E+02   0.791E-04 -.635E-03 -.977E-04
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.972E+00 0.200E+02 0.265E+02   -.418E-04 -.410E-03 -.135E-03
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.299E+01 0.205E+02 0.273E+02   -.601E-03 0.385E-03 -.415E-03
   -.657E+02 0.894E+02 0.846E+02   0.665E+02 -.110E+03 -.110E+03   -.846E+00 0.201E+02 0.250E+02   0.112E-02 -.155E-04 0.292E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.999E+00 -.196E+02 -.266E+02   -.259E-03 0.182E-04 -.187E-03
   0.677E+02 -.893E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.356E+01 -.207E+02 -.274E+02   -.541E-04 0.648E-04 0.250E-03
   0.452E+02 -.742E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.282E+00 -.197E+02 -.275E+02   -.578E-03 -.283E-03 -.190E-03
   -.416E+02 -.822E+02 0.102E+03   0.583E+02 0.918E+02 -.129E+03   -.168E+02 -.966E+01 0.270E+02   -.916E-04 -.102E-02 -.589E-03
   -.366E+02 -.835E+02 0.997E+02   0.533E+02 0.930E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   0.159E-03 0.859E-03 0.107E-03
   -.438E+02 -.915E+02 0.105E+03   0.603E+02 0.993E+02 -.132E+03   -.165E+02 -.779E+01 0.267E+02   -.264E-03 -.710E-03 -.155E-03
   0.418E+02 0.702E+02 -.103E+03   -.589E+02 -.778E+02 0.130E+03   0.171E+02 0.760E+01 -.270E+02   0.107E-03 -.197E-03 0.185E-03
   0.561E+02 0.714E+02 -.966E+02   -.739E+02 -.774E+02 0.126E+03   0.178E+02 0.598E+01 -.292E+02   0.171E-02 0.213E-02 0.138E-02
   0.411E+02 0.754E+02 -.101E+03   -.583E+02 -.836E+02 0.129E+03   0.172E+02 0.823E+01 -.279E+02   -.723E-04 0.565E-03 0.298E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   -.267E-03 -.367E-03 -.143E-03
   -.995E+02 -.162E+01 0.999E+02   0.116E+03 -.788E+01 -.129E+03   -.160E+02 0.950E+01 0.288E+02   0.101E-03 0.589E-03 0.114E-03
   -.908E+02 -.199E+01 0.104E+03   0.107E+03 -.761E+01 -.130E+03   -.166E+02 0.960E+01 0.266E+02   -.801E-03 -.483E-03 -.240E-03
   0.854E+02 0.114E+01 -.102E+03   -.101E+03 0.941E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   -.247E-03 -.536E-03 0.147E-05
   0.914E+02 0.201E+01 -.921E+02   -.106E+03 0.859E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.130E-03 0.428E-03 -.431E-03
   0.841E+02 0.711E+01 -.102E+03   -.100E+03 0.269E+01 0.130E+03   0.160E+02 -.980E+01 -.283E+02   0.487E-03 0.159E-03 -.138E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.120E+00 -.199E+02 0.272E+02   -.426E-03 -.263E-03 -.235E-04
   0.578E+02 -.836E+02 0.997E+02   -.579E+02 0.103E+03 -.128E+03   0.469E-01 -.196E+02 0.283E+02   0.148E-03 0.565E-04 -.124E-03
   0.500E+02 -.792E+02 0.103E+03   -.497E+02 0.988E+02 -.129E+03   -.296E+00 -.196E+02 0.265E+02   0.694E-03 -.182E-03 -.332E-03
   -.445E+02 0.754E+02 -.101E+03   0.430E+02 -.947E+02 0.128E+03   0.151E+01 0.194E+02 -.272E+02   -.362E-03 -.328E-03 0.548E-04
   -.532E+02 0.814E+02 -.837E+02   0.504E+02 -.101E+03 0.109E+03   0.276E+01 0.197E+02 -.253E+02   0.860E-04 0.386E-04 -.272E-03
   -.505E+02 0.778E+02 -.990E+02   0.496E+02 -.979E+02 0.127E+03   0.853E+00 0.201E+02 -.279E+02   -.590E-04 -.114E-03 -.855E-04
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   -.158E-03 0.240E-03 0.246E-04
   0.536E+02 0.648E+02 0.110E+03   -.689E+02 -.745E+02 -.136E+03   0.153E+02 0.965E+01 0.259E+02   0.253E-03 -.619E-04 0.106E-02
   0.477E+02 0.822E+02 0.978E+02   -.651E+02 -.930E+02 -.123E+03   0.174E+02 0.107E+02 0.256E+02   0.447E-04 -.189E-02 0.508E-03
   -.450E+02 -.767E+02 -.100E+03   0.626E+02 0.862E+02 0.127E+03   -.176E+02 -.953E+01 -.268E+02   -.502E-04 -.176E-03 -.136E-03
   -.501E+02 -.807E+02 -.103E+03   0.682E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   0.194E-03 0.660E-03 -.372E-03
   -.427E+02 -.856E+02 -.982E+02   0.602E+02 0.978E+02 0.125E+03   -.175E+02 -.121E+02 -.272E+02   0.135E-04 0.210E-02 -.868E-03
   -.637E+02 -.239E+02 -.241E+01   0.895E+02 0.431E+02 0.288E+01   -.258E+02 -.192E+02 -.473E+00   -.149E-03 -.147E-03 -.439E-04
   -.733E+02 -.265E+02 -.130E+02   0.993E+02 0.454E+02 0.146E+02   -.260E+02 -.189E+02 -.158E+01   0.304E-03 -.891E-04 -.281E-03
   -.619E+02 -.251E+02 -.138E+01   0.879E+02 0.443E+02 0.210E+01   -.260E+02 -.192E+02 -.719E+00   0.523E-04 -.181E-03 0.638E-03
   0.620E+02 0.240E+02 0.240E+01   -.878E+02 -.430E+02 -.299E+01   0.258E+02 0.190E+02 0.590E+00   0.716E-04 -.223E-05 0.103E-03
   0.743E+02 0.182E+02 0.454E+00   -.977E+02 -.402E+02 -.904E+00   0.234E+02 0.220E+02 0.450E+00   0.110E-02 -.748E-03 -.183E-03
   0.657E+02 0.227E+02 0.457E+01   -.915E+02 -.417E+02 -.482E+01   0.257E+02 0.190E+02 0.247E+00   -.321E-03 -.175E-03 -.635E-03
   0.524E+02 -.420E+02 -.188E+01   -.819E+02 0.547E+02 0.206E+01   0.295E+02 -.127E+02 -.184E+00   -.267E-03 -.552E-03 -.291E-03
   0.537E+02 -.369E+02 -.495E+01   -.832E+02 0.503E+02 0.478E+01   0.295E+02 -.134E+02 0.174E+00   0.337E-04 0.394E-03 -.175E-03
   0.507E+02 -.522E+02 -.266E+00   -.800E+02 0.651E+02 0.934E+00   0.293E+02 -.128E+02 -.667E+00   0.322E-03 0.332E-03 0.142E-03
   -.525E+02 0.451E+02 0.106E+01   0.819E+02 -.578E+02 -.130E+01   -.294E+02 0.127E+02 0.233E+00   -.101E-03 -.170E-03 0.939E-04
   -.578E+02 0.251E+02 0.789E+01   0.884E+02 -.369E+02 -.862E+01   -.306E+02 0.118E+02 0.726E+00   0.322E-03 0.854E-03 -.280E-04
   -.526E+02 0.415E+02 0.360E+01   0.820E+02 -.543E+02 -.361E+01   -.294E+02 0.128E+02 0.163E-01   0.517E-04 -.567E-03 0.274E-03
   0.113E+02 0.668E+02 0.444E+01   -.756E+01 -.986E+02 -.485E+01   -.373E+01 0.319E+02 0.410E+00   -.349E-03 -.461E-03 -.245E-03
   0.127E+02 0.709E+02 0.471E+01   -.851E+01 -.103E+03 -.559E+01   -.416E+01 0.317E+02 0.880E+00   -.161E-03 0.100E-03 -.204E-03
   0.921E+01 0.710E+02 0.128E+02   -.560E+01 -.103E+03 -.136E+02   -.361E+01 0.321E+02 0.786E+00   -.252E-03 0.260E-03 -.279E-03
   -.984E+01 -.687E+02 -.658E+01   0.634E+01 0.101E+03 0.721E+01   0.350E+01 -.320E+02 -.631E+00   -.551E-03 -.298E-03 -.151E-03
   0.158E+02 -.549E+02 -.572E+01   -.234E+02 0.861E+02 0.601E+01   0.758E+01 -.312E+02 -.287E+00   0.369E-03 0.380E-03 0.113E-03
   -.116E+02 -.657E+02 -.452E+01   0.787E+01 0.975E+02 0.540E+01   0.369E+01 -.318E+02 -.879E+00   -.796E-04 -.901E-04 0.183E-03
   -.860E+02 0.132E+02 0.666E+01   0.114E+03 0.156E+01 -.786E+01   -.285E+02 -.148E+02 0.120E+01   -.243E-03 -.370E-03 -.620E-03
   -.846E+02 0.913E+01 0.163E+02   0.113E+03 0.613E+01 -.191E+02   -.283E+02 -.153E+02 0.286E+01   0.842E-04 0.989E-04 0.777E-04
   -.878E+02 0.176E+02 0.758E+01   0.116E+03 -.272E+01 -.848E+01   -.285E+02 -.148E+02 0.903E+00   0.126E-03 -.257E-04 0.219E-04
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.155E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.423E-04 -.388E-03 0.827E-04
   0.679E+02 0.102E+02 -.220E+02   -.942E+02 -.269E+02 0.245E+02   0.263E+02 0.168E+02 -.252E+01   -.624E-04 0.498E-03 -.518E-03
   0.854E+02 -.123E+02 0.924E-02   -.114E+03 -.250E+01 0.196E+00   0.285E+02 0.148E+02 -.203E+00   -.283E-03 -.191E-03 0.317E-03
   0.315E+02 -.811E+02 0.497E+01   -.586E+02 0.984E+02 -.601E+01   0.270E+02 -.172E+02 0.104E+01   -.333E-03 -.247E-03 -.310E-03
   0.307E+02 -.804E+02 0.660E+01   -.578E+02 0.978E+02 -.884E+01   0.272E+02 -.174E+02 0.225E+01   0.186E-03 0.181E-03 0.114E-03
   0.327E+02 -.866E+02 0.428E+01   -.600E+02 0.104E+03 -.491E+01   0.273E+02 -.174E+02 0.629E+00   0.407E-03 -.143E-03 -.177E-04
   -.330E+02 0.817E+02 -.266E+01   0.601E+02 -.991E+02 0.228E+01   -.271E+02 0.174E+02 0.374E+00   -.143E-03 -.161E-04 0.350E-04
   -.567E+02 0.516E+02 -.153E+01   0.850E+02 -.649E+02 0.252E+01   -.283E+02 0.134E+02 -.987E+00   0.353E-03 0.232E-03 -.316E-03
   -.324E+02 0.802E+02 0.977E+00   0.595E+02 -.974E+02 -.926E+00   -.271E+02 0.172E+02 -.508E-01   -.195E-03 -.345E-03 -.592E-04
   0.546E+02 0.675E+02 -.370E+01   -.560E+02 -.995E+02 0.394E+01   0.140E+01 0.320E+02 -.236E+00   -.138E-03 -.421E-03 0.459E-04
   0.630E+02 0.684E+02 -.804E+01   -.651E+02 -.100E+03 0.804E+01   0.213E+01 0.321E+02 0.278E-02   0.254E-03 0.188E-03 -.255E-05
   0.516E+02 0.638E+02 -.141E+02   -.528E+02 -.957E+02 0.166E+02   0.120E+01 0.319E+02 -.253E+01   0.275E-03 0.355E-03 0.143E-02
   -.522E+02 -.671E+02 0.875E+01   0.535E+02 0.991E+02 -.108E+02   -.133E+01 -.320E+02 0.202E+01   0.347E-04 -.382E-04 0.384E-03
   -.402E+02 -.662E+02 0.281E+02   0.405E+02 0.982E+02 -.342E+02   -.320E+00 -.320E+02 0.606E+01   0.378E-03 -.160E-05 -.904E-03
   -.546E+02 -.685E+02 0.121E+02   0.560E+02 0.101E+03 -.137E+02   -.142E+01 -.321E+02 0.159E+01   -.182E-04 -.286E-03 -.100E-02
   0.227E-02 0.727E-01 0.307E+02   0.165E+00 0.472E+00 -.636E+02   -.168E+00 -.545E+00 0.329E+02   -.263E-03 -.403E-03 -.246E-03
   -.200E+01 -.144E+00 0.196E+02   0.332E+01 0.341E+01 -.527E+02   -.133E+01 -.326E+01 0.330E+02   0.352E-03 0.714E-03 -.451E-03
   0.240E+01 0.247E+01 0.513E+02   -.215E+01 -.159E+01 -.842E+02   -.244E+00 -.880E+00 0.329E+02   0.356E-03 0.376E-03 -.296E-02
   -.386E+00 0.276E+00 0.276E+02   0.702E+00 0.373E+00 -.604E+02   -.316E+00 -.649E+00 0.329E+02   -.483E-04 0.455E-04 -.571E-03
   0.390E+02 0.890E+02 0.261E+01   -.493E+02 -.117E+03 -.251E+02   0.103E+02 0.283E+02 0.225E+02   -.510E-03 0.391E-03 0.456E-02
   0.479E+00 -.179E+00 0.355E+02   -.318E+00 0.920E+00 -.683E+02   -.163E+00 -.742E+00 0.329E+02   -.184E-03 -.418E-03 0.790E-03
   0.107E+03 0.471E+02 0.392E+01   -.105E+03 -.479E+02 -.381E+01   -.192E+01 0.804E+00 -.104E+00   -.913E-04 -.115E-03 -.262E-03
   0.101E+03 0.343E+02 -.286E+02   -.990E+02 -.353E+02 0.272E+02   -.185E+01 0.102E+01 0.142E+01   0.191E-03 0.250E-03 -.160E-03
   0.115E+03 0.552E+02 0.195E+02   -.113E+03 -.559E+02 -.186E+02   -.184E+01 0.695E+00 -.879E+00   -.106E-03 -.164E-03 -.111E-03
   -.108E+03 -.481E+02 -.485E+01   0.106E+03 0.488E+02 0.441E+01   0.200E+01 -.753E+00 0.435E+00   0.494E-04 0.251E-04 0.761E-04
   -.124E+03 -.808E+02 -.881E+01   0.121E+03 0.796E+02 0.869E+01   0.318E+01 0.120E+01 0.120E+00   0.108E-04 0.756E-04 0.279E-03
   -.107E+03 -.450E+02 0.175E+02   0.105E+03 0.458E+02 -.170E+02   0.198E+01 -.809E+00 -.553E+00   -.823E-04 -.230E-03 -.114E-05
   -.960E+02 0.689E+02 0.453E+01   0.957E+02 -.669E+02 -.451E+01   0.332E+00 -.207E+01 -.278E-01   0.217E-04 -.729E-04 -.272E-03
   -.974E+02 0.675E+02 -.144E+02   0.971E+02 -.656E+02 0.136E+02   0.284E+00 -.188E+01 0.863E+00   -.593E-04 0.135E-03 -.303E-03
   -.978E+02 0.768E+02 0.260E+02   0.976E+02 -.747E+02 -.253E+02   0.151E+00 -.204E+01 -.699E+00   0.489E-03 0.534E-04 0.522E-05
   0.922E+02 -.699E+02 -.275E+01   -.919E+02 0.678E+02 0.253E+01   -.302E+00 0.212E+01 0.219E+00   -.131E-04 -.193E-04 0.106E-03
   0.108E+03 -.377E+02 -.281E+01   -.106E+03 0.359E+02 0.307E+01   -.220E+01 0.182E+01 -.251E+00   -.202E-03 0.307E-03 0.289E-03
   0.956E+02 -.694E+02 0.139E+02   -.953E+02 0.673E+02 -.133E+02   -.293E+00 0.213E+01 -.600E+00   0.713E-04 -.219E-04 0.536E-04
   -.117E+02 -.118E+03 0.605E+01   0.101E+02 0.116E+03 -.590E+01   0.162E+01 0.135E+01 -.143E+00   -.107E-05 -.844E-04 -.294E-03
   -.968E+01 -.118E+03 -.147E+02   0.823E+01 0.116E+03 0.141E+02   0.145E+01 0.144E+01 0.572E+00   0.469E-05 0.569E-04 -.213E-03
   -.640E+01 -.118E+03 0.349E+02   0.480E+01 0.117E+03 -.338E+02   0.159E+01 0.122E+01 -.105E+01   -.627E-04 0.365E-03 -.453E-04
   0.128E+02 0.113E+03 -.479E+01   -.112E+02 -.112E+03 0.440E+01   -.164E+01 -.129E+01 0.385E+00   0.139E-04 0.274E-04 0.542E-04
   -.590E+02 0.105E+03 -.740E+01   0.577E+02 -.103E+03 0.721E+01   0.130E+01 -.252E+01 0.190E+00   -.273E-03 0.322E-03 0.298E-03
   0.116E+02 0.117E+03 0.119E+02   -.999E+01 -.116E+03 -.115E+02   -.165E+01 -.128E+01 -.441E+00   -.358E-04 -.137E-04 0.122E-03
   0.686E+01 0.555E+01 -.714E+02   -.666E+01 -.544E+01 0.708E+02   -.199E+00 -.110E+00 0.552E+00   0.181E-04 -.573E-04 0.830E-04
   -.391E+01 -.188E+02 -.291E+02   0.368E+01 0.183E+02 0.301E+02   0.238E+00 0.537E+00 -.993E+00   0.278E-03 -.998E-04 0.234E-03
   0.280E+01 -.178E+01 -.448E+02   -.276E+01 0.171E+01 0.452E+02   -.415E-01 0.584E-01 -.448E+00   -.489E-04 -.839E-04 -.271E-03
   -.256E+00 0.694E+01 0.362E+02   0.367E+00 -.680E+01 -.370E+02   -.110E+00 -.139E+00 0.841E+00   0.603E-04 -.123E-03 0.151E-03
   0.240E+00 -.289E+01 0.634E+02   -.620E+00 0.310E+01 -.626E+02   0.379E+00 -.215E+00 -.825E+00   -.756E-04 0.548E-04 0.243E-03
   -.243E+01 -.334E+00 0.586E+02   0.238E+01 0.345E+00 -.584E+02   0.471E-01 -.109E-01 -.159E+00   -.819E-04 0.167E-03 -.317E-03
   0.335E+01 -.129E+01 -.599E+02   -.327E+01 0.124E+01 0.598E+02   -.751E-01 0.420E-01 0.159E+00   -.432E-04 0.144E-04 -.514E-04
   0.123E+02 -.146E+02 -.615E+02   -.125E+02 0.144E+02 0.608E+02   0.186E+00 0.166E+00 0.714E+00   0.168E-03 -.118E-04 -.210E-03
   0.434E+01 -.465E+01 -.383E+02   -.431E+01 0.461E+01 0.391E+02   -.248E-01 0.341E-01 -.820E+00   0.135E-03 -.264E-03 0.311E-03
   -.297E+01 0.352E+01 0.443E+02   0.294E+01 -.347E+01 -.448E+02   0.259E-01 -.470E-01 0.435E+00   -.189E-04 -.359E-04 -.456E-04
   -.834E+00 0.220E+02 0.329E+02   0.114E+01 -.219E+02 -.338E+02   -.307E+00 -.689E-01 0.885E+00   -.219E-04 -.392E-04 -.376E-03
   -.569E+01 -.185E+01 0.688E+02   0.553E+01 0.183E+01 -.682E+02   0.159E+00 0.162E-01 -.541E+00   -.208E-03 0.183E-03 0.210E-03
   0.993E+01 0.415E+02 0.218E+01   -.109E+02 -.407E+02 -.200E+01   0.102E+01 -.737E+00 -.173E+00   -.194E-03 -.241E-03 -.158E-03
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.453E+01   0.955E+00 -.682E+00 0.151E+00   0.545E-05 0.170E-03 -.119E-03
   0.843E+01 0.454E+02 0.365E+01   -.937E+01 -.447E+02 -.311E+01   0.940E+00 -.760E+00 -.535E+00   0.400E-05 0.146E-03 0.271E-04
   -.795E+01 -.424E+02 -.108E+01   0.893E+01 0.416E+02 0.899E+00   -.977E+00 0.811E+00 0.182E+00   -.108E-03 -.786E-04 0.113E-04
   -.169E+02 -.295E+02 -.690E+01   0.188E+02 0.285E+02 0.671E+01   -.181E+01 0.998E+00 0.192E+00   0.140E-04 0.140E-03 0.642E-04
   -.104E+02 -.405E+02 0.222E+01   0.114E+02 0.397E+02 -.182E+01   -.104E+01 0.801E+00 -.397E+00   -.141E-03 -.158E-03 0.373E-05
   -.409E+02 -.129E+02 0.161E+01   0.408E+02 0.116E+02 -.152E+01   0.154E+00 0.125E+01 -.943E-01   -.948E-04 -.996E-04 -.109E-03
   -.438E+02 -.176E+02 0.192E+01   0.434E+02 0.162E+02 -.242E+01   0.335E+00 0.134E+01 0.505E+00   -.322E-04 0.485E-04 -.112E-03
   -.438E+02 -.123E+02 0.728E+00   0.436E+02 0.112E+02 -.155E+00   0.256E+00 0.102E+01 -.576E+00   0.166E-03 -.986E-04 0.114E-03
   0.398E+02 0.132E+02 -.616E+00   -.396E+02 -.119E+02 0.638E+00   -.184E+00 -.128E+01 -.213E-01   -.106E-03 -.331E-04 0.160E-05
   0.452E+02 -.456E+01 -.157E+01   -.453E+02 0.662E+01 0.170E+01   0.963E-01 -.207E+01 -.129E+00   0.126E-03 -.127E-03 -.495E-05
   0.413E+02 0.130E+02 0.251E+01   -.411E+02 -.117E+02 -.209E+01   -.201E+00 -.135E+01 -.416E+00   -.220E-04 -.106E-03 -.127E-03
   0.311E+02 -.288E+02 -.432E-01   -.300E+02 0.293E+02 0.223E+00   -.113E+01 -.516E+00 -.179E+00   -.540E-04 -.203E-03 -.187E-03
   0.321E+02 -.292E+02 -.576E+01   -.312E+02 0.296E+02 0.543E+01   -.847E+00 -.414E+00 0.330E+00   0.628E-04 0.160E-03 -.109E-03
   0.285E+02 -.354E+02 0.200E+01   -.274E+02 0.360E+02 -.128E+01   -.115E+01 -.551E+00 -.726E+00   0.273E-04 0.248E-03 0.773E-04
   -.302E+02 0.281E+02 0.118E+01   0.291E+02 -.286E+02 -.136E+01   0.118E+01 0.538E+00 0.177E+00   -.119E-04 -.262E-04 0.116E-03
   -.154E+02 0.172E+02 0.131E+02   0.153E+02 -.172E+02 -.108E+02   0.881E-01 0.347E-01 -.223E+01   0.281E-03 0.231E-03 0.349E-03
   -.319E+02 0.276E+02 0.357E+01   0.307E+02 -.281E+02 -.319E+01   0.120E+01 0.453E+00 -.386E+00   0.988E-05 -.235E-03 0.238E-04
   0.559E+00 0.123E+01 -.748E+02   -.635E+00 -.136E+01 0.827E+02   0.761E-01 0.132E+00 -.786E+01   0.128E-05 0.277E-05 0.251E-05
   0.164E+01 -.748E+00 -.772E+02   -.138E+01 0.192E+01 0.852E+02   -.254E+00 -.117E+01 -.802E+01   -.292E-04 -.793E-05 0.682E-04
   0.222E+00 0.108E+01 -.749E+02   -.252E+00 -.124E+01 0.828E+02   0.290E-01 0.156E+00 -.785E+01   -.198E-05 -.176E-04 0.126E-04
   0.276E+00 0.936E+00 -.751E+02   -.314E+00 -.105E+01 0.830E+02   0.371E-01 0.115E+00 -.785E+01   -.569E-05 -.140E-04 -.778E-05
   -.783E+01 -.117E+02 0.228E+02   0.940E+01 0.157E+02 -.254E+02   -.157E+01 -.403E+01 0.255E+01   0.168E-04 0.100E-03 0.188E-03
   0.663E+00 0.202E+01 -.739E+02   -.720E+00 -.228E+01 0.818E+02   0.580E-01 0.261E+00 -.783E+01   0.107E-04 0.142E-04 -.112E-03
   0.270E+01 0.715E+01 -.755E+02   -.302E+01 -.792E+01 0.833E+02   0.328E+00 0.771E+00 -.786E+01   0.969E-05 0.751E-05 -.112E-03
 -----------------------------------------------------------------------------------------------
   -.714E+01 -.148E+02 -.142E+03   0.324E-13 -.355E-13 0.469E-12   0.714E+01 0.148E+02 0.142E+03   0.379E-03 -.183E-03 -.177E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82564      0.69099      0.43187        -0.002875     -0.002679      0.000630
      2.75365      0.65104      7.37287         0.000329      0.001784     -0.001445
      2.82931      0.68664     14.24488        -0.000236      0.003427     -0.003554
      1.89329      7.52656      6.37976        -0.000892      0.000681     -0.001381
      2.09853      7.58064     13.25276        -0.003082     -0.001397      0.000314
      1.90624      7.54199     20.20631         0.000706     -0.002540      0.000465
      7.56539      2.11598      0.44713        -0.000007     -0.001817     -0.000208
      7.64350      2.09492      7.38124        -0.001947      0.001261     -0.001541
      7.50703      2.13318     14.28509         0.002916     -0.000004     -0.000182
     -2.70510      6.12321      6.36441        -0.001030      0.000197     -0.000254
     -2.90589      6.21468     13.21658         0.000377     -0.000157     -0.000734
     -2.73733      6.13197     20.18895        -0.001201     -0.003936     -0.004591
      3.94237      5.43620      0.41135        -0.002244     -0.004417      0.001607
      3.93539      5.38869      7.32699         0.001087      0.002561     -0.000880
      3.91362      5.31189     14.17544         0.000363     -0.002152     -0.003984
      0.83030      2.92588      6.40965         0.000187     -0.000819     -0.000150
      0.84150      2.93198     13.41518         0.006341      0.008638      0.001044
      0.83444      2.91391     20.23542        -0.000531      0.001610      0.002336
      1.91743      7.59866      3.88180        -0.000920     -0.000895     -0.000734
      1.93951      7.55462     10.76957         0.001771      0.001537     -0.000901
      1.89990      7.57929     17.70343        -0.003704     -0.000536      0.002233
      2.92881      0.72369      2.93307         0.000837     -0.002069     -0.001783
      3.00377      0.71897      9.87095        -0.001111      0.001300      0.001397
      2.91611      0.67594     16.74700         0.001404     -0.000153     -0.000752
     -2.73044      6.15073      3.86335        -0.001090     -0.000346     -0.000868
     -2.74809      6.16523     10.73930        -0.000207      0.003374     -0.003704
     -2.73171      6.14624     17.68653         0.001975     -0.002038      0.000892
      7.45018      2.15765      2.94536        -0.001417     -0.001343      0.000382
      7.37069      2.16117      9.86432         0.000963      0.001441     -0.003813
      7.44007      2.14521     16.78316         0.000234     -0.002580      0.002899
      0.82524      2.73644      3.91229         0.000224      0.000833      0.000655
      0.76467      2.43333     10.98446        -0.000392     -0.001977      0.004259
      0.81323      2.76851     17.74114        -0.000076     -0.006093      0.002996
      3.96051      5.43683      2.91386        -0.002808     -0.002512     -0.004399
      3.96780      5.38547      9.83395         0.001787      0.003166      0.001615
      3.95850      5.51855     16.68362         0.003608      0.009579      0.001503
     -0.84469      4.03045      1.70350        -0.003787     -0.003710      0.000357
     -0.81967      3.99933      8.68894         0.000791     -0.000684     -0.000472
     -0.87034      4.02710     15.54126         0.003717      0.002984      0.001690
      5.62519      4.25117      5.10263        -0.003923     -0.003900      0.000046
      5.70104      4.16430     11.98506         0.004659     -0.000325     -0.000856
      5.61173      4.24967     18.92154         0.000360      0.000453     -0.002401
      1.71205      5.52802      1.67665         0.000464     -0.002337     -0.000576
      1.71397      5.53542      8.59740         0.002535      0.000524     -0.000134
      1.70952      5.51040     15.47647        -0.001226      0.001501      0.000232
      3.06329      2.74257      5.14252         0.001682     -0.001147     -0.000051
      3.05279      2.66600     12.08254         0.004740      0.001505     -0.001177
      3.06353      2.73783     18.95558        -0.002019     -0.000960      0.001239
     -0.86048      6.99506      1.65390        -0.000463     -0.003510     -0.000270
     -0.83401      6.99581      8.55737        -0.001350      0.002508     -0.000281
     -0.87853      6.96066     15.43900         0.000005     -0.001403     -0.001989
      5.65874      1.28733      5.16745        -0.001703     -0.000267     -0.000866
      5.66031      1.24491     12.06670        -0.000333      0.004006      0.000665
      5.64055      1.27295     18.98196         0.001078     -0.004766      0.001503
      5.03004      1.03334      1.60961        -0.005456     -0.003382     -0.001301
      5.01817      1.04674      8.44519         0.001679      0.001000      0.000560
      5.02702      0.99666     15.42744         0.003499      0.001210     -0.000854
     -0.25205      7.25457      5.12199        -0.001924     -0.001655     -0.000142
     -0.13011      7.17755     12.13656        -0.001846      0.001557     -0.002259
     -0.25104      7.23609     18.95650        -0.002373     -0.001480      0.002083
      6.14976      3.84007      1.62636        -0.000480     -0.001642     -0.000130
      6.16772      3.84188      8.48228         0.000812      0.001268      0.000543
      6.12566      3.84779     15.48505         0.001110     -0.000440      0.000065
     -1.36603      4.42830      5.09934        -0.000467     -0.000340     -0.000022
     -1.35899      4.55557     12.07169         0.004101      0.000773     -0.001059
     -1.37768      4.43374     18.93383        -0.001257     -0.000821     -0.000011
      3.15725      3.40719      1.67477        -0.000891     -0.002974      0.001044
      3.10673      3.38129      8.60707         0.001588      0.004639      0.000055
      3.16108      3.39174     15.58248         0.001548      0.003062      0.005401
      1.61662      4.85995      5.04191         0.000370     -0.001648      0.000898
      1.58262      4.72752     11.83192         0.001592      0.007236     -0.005799
      1.62850      4.86443     18.87959        -0.000855     -0.006297     -0.003669
      0.00361      0.00371      1.90371        -0.001300     -0.001417      0.002158
      4.75531      8.24307      8.79774         0.000659      0.001658      0.007905
      4.77693      8.28503     15.70557         0.001942      0.001156     -0.007361
     -0.00348     -0.00979      5.36635        -0.000307      0.000081      0.002808
      9.64025      0.25559     12.09611        -0.002103      0.000562      0.006093
     -0.00063      0.00210     19.17079        -0.001086     -0.001602      0.001826
      1.19802      2.07188      1.67215        -0.001275     -0.002001      0.000663
      1.15050      2.03891      8.53331         0.001431      0.002065      0.001077
      1.21366      2.06256     15.58306         0.001948      0.002537     -0.000247
      3.57376      6.19401      5.08572        -0.000229      0.000075     -0.000457
      3.54591      6.07315     11.99996         0.000100      0.002601      0.000210
      3.58346      6.19733     18.94302        -0.000547     -0.001505     -0.001187
      7.16267      0.00184      1.66115        -0.001249     -0.001540     -0.000022
      7.14157     -0.00781      8.51939         0.000696      0.000597     -0.000226
      7.16956     -0.00582     15.53083         0.000522     -0.000274     -0.000730
      2.38374      0.00085      5.09148        -0.000146     -0.000965      0.000170
      2.64307     -0.02255     12.03386        -0.001377      0.001407      0.000209
      2.39249     -0.00467     18.96288        -0.001318     -0.000653     -0.000540
     -3.58022      6.20230      1.64849        -0.000899     -0.001414     -0.000355
     -3.58519      6.19133      8.49748         0.000475      0.001883     -0.000202
      5.97290      6.21102     15.50129         0.002283     -0.000447     -0.001775
     -1.19881      2.06186      5.10324         0.000049      0.000152     -0.000399
      7.93547      2.29826     12.06089        -0.002028      0.001893      0.000055
     -1.19644      2.07278     18.98043        -0.000490     -0.001963      0.000061
      0.02194      5.48370      6.82262         0.000171      0.000140     -0.000269
      0.05362      5.40111     13.81934         0.002353      0.000480     -0.000158
      0.01521      5.48814     20.69127        -0.000340     -0.003025     -0.000205
      4.74992      2.81718      6.79061         0.000641     -0.000582      0.000093
      4.72603      2.78474     13.80729        -0.000739      0.002256      0.000636
      4.76201      2.78447     20.66871        -0.000739     -0.000002     -0.000309
      4.79263      2.73136      3.38377        -0.000797     -0.001786     -0.000359
      4.75736      2.70605     10.24876         0.000779      0.000995      0.000419
      4.79934      2.69887     17.26601         0.001297     -0.003322     -0.000247
     -0.01590      5.55221      3.36471        -0.000244     -0.001600      0.000391
     -0.01209      5.60519     10.25786         0.000399      0.001567     -0.000804
     -0.02136      5.54351     17.23373        -0.001082      0.002238     -0.001078
      3.67659      0.25360      1.65587         0.001024      0.003040      0.000520
      3.67858      0.25001      8.54764         0.000769     -0.002630     -0.001053
      3.67116      0.22209     15.47217        -0.000514      0.000484      0.001478
      1.10608      8.02585      5.13448         0.001366     -0.001871      0.000633
      1.20099      7.99553     12.06010         0.000562     -0.001493      0.002204
      1.10360      8.01418     18.96842         0.000769      0.002946     -0.002599
      7.50107      3.05785      1.68056         0.001588      0.001685      0.000558
      7.50678      3.05028      8.59022        -0.000334     -0.000446      0.001700
      7.47297      3.06174     15.53608        -0.001880     -0.000252     -0.002725
     -2.71472      5.21636      5.10319         0.003222      0.002559      0.000004
     -2.75546      5.26838     12.00342        -0.001922     -0.002128      0.003498
     -2.72892      5.21842     18.93717        -0.001636      0.001798      0.000366
      3.15758      4.96978      1.67083         0.002175      0.002154      0.000753
      3.14420      4.94414      8.58722        -0.002802     -0.000307     -0.000441
      3.15560      4.95137     15.49218        -0.001347     -0.002406     -0.002165
      1.61670      3.29968      5.11968        -0.002374      0.001912      0.000123
      1.59726      3.19345     12.09183        -0.001112     -0.001942      0.005206
      1.62092      3.30449     18.95719         0.002459      0.001571     -0.002077
     -4.78919      8.24530      6.34418         0.000161      0.000989     -0.005149
      0.12804      0.42060     13.06211        -0.002911      0.000386      0.013304
     -0.00453     -0.01812     20.14963        -0.001396     -0.003345      0.001146
     -0.00116     -0.01125      2.88204        -0.001414     -0.002547     -0.002319
      0.41600      1.13866     11.60909        -0.000821      0.001841      0.010664
      4.76941      8.25252     16.68499         0.001596     -0.000286     -0.005663
      4.71469      8.14704      9.76796         0.002008      0.006579     -0.007241
 -----------------------------------------------------------------------------------
    total drift:                                0.003941     -0.010428      0.000435


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75444324 eV

  energy  without entropy=     -941.75444324  energy(sigma->0) =     -941.75444324
 
 d Force = 0.3924781E-03[ 0.372E-03, 0.413E-03]  d Energy = 0.3974273E-03-0.495E-05
 d Force =-0.1734839E-01[-0.167E-01,-0.179E-01]  d Ewald  =-0.1734758E-01-0.813E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.41172     -2.20995     -0.09356
     -2.20995    -49.70735     -1.40337
     -0.09356     -1.40337    -48.89010
  FORCES: max atom, RMS     0.013624    0.004108
  FORCE total and by dimension    0.047375    0.013304
  Stress total and by dimension   84.961647   49.707349
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.108E-03   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.8334
 eigenvalue spectrum of G is  5.1514  5.1514  0.2092  0.8214


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61485.18 KBytes
  max/ min on nodes  :       5768.28       4783.75

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.18: real time   11.24


----------------------------------------- Iteration  128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2783800E-02  (-0.1680279E+00)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8741755 magnetization 

 Broyden mixing:
  rms(total) = 0.25329E-01    rms(broyden)= 0.25123E-01
  rms(prec ) = 0.25818E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.01494482
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10824753
  PAW double counting   =    101793.32659357  -101789.54294668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72762131
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75165963 eV

  energy without entropy =     -941.75165963  energy(sigma->0) =     -941.75165963


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3872649E-02  (-0.4348146E-02)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8742538 magnetization 

 Broyden mixing:
  rms(total) = 0.12171E-01    rms(broyden)= 0.12122E-01
  rms(prec ) = 0.12693E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9242
  0.9242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17329.99375045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10670205
  PAW double counting   =    101793.99639076  -101790.21531669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74857003
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75553228 eV

  energy without entropy =     -941.75553228  energy(sigma->0) =     -941.75553228


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  5057
 total energy-change (2. order) : 0.2727766E-03  (-0.1271942E-03)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8740530 magnetization 

 Broyden mixing:
  rms(total) = 0.78703E-02    rms(broyden)= 0.78649E-02
  rms(prec ) = 0.82442E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6570
  1.0454  2.2686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.01885065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10853465
  PAW double counting   =    101793.65225966  -101789.87167403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72454121
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75525950 eV

  energy without entropy =     -941.75525950  energy(sigma->0) =     -941.75525950


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.18: real time    1.18

 eigenvalue-minimisations  :  4339
 total energy-change (2. order) : 0.5656533E-04  (-0.9479942E-04)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8738359 magnetization 

 Broyden mixing:
  rms(total) = 0.28937E-02    rms(broyden)= 0.28902E-02
  rms(prec ) = 0.30704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3041
  2.2409  0.9356  0.7359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.03941029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11001448
  PAW double counting   =    101792.82652688  -101789.04495269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70639339
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75520294 eV

  energy without entropy =     -941.75520294  energy(sigma->0) =     -941.75520294


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.10: real time    1.10
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.51: real time    1.52

 eigenvalue-minimisations  :  6242
 total energy-change (2. order) : 0.2441584E-04  (-0.4782596E-05)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737995 magnetization 

 Broyden mixing:
  rms(total) = 0.16811E-02    rms(broyden)= 0.16809E-02
  rms(prec ) = 0.17819E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  2.2676  1.2230  1.2230  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.03569890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10971439
  PAW double counting   =    101792.79220854  -101789.01025928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71015535
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75517852 eV

  energy without entropy =     -941.75517852  energy(sigma->0) =     -941.75517852


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.91: real time    0.91
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.32: real time    1.33

 eigenvalue-minimisations  :  5071
 total energy-change (2. order) : 0.1062843E-05  (-0.8141900E-05)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8738246 magnetization 

 Broyden mixing:
  rms(total) = 0.72977E-03    rms(broyden)= 0.72826E-03
  rms(prec ) = 0.77735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3605
  2.4073  1.0436  1.0436  1.1541  1.1541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.03271570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10940495
  PAW double counting   =    101792.69084309  -101788.90769297
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71402890
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75517746 eV

  energy without entropy =     -941.75517746  energy(sigma->0) =     -941.75517746


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.88: real time    0.88
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.29: real time    1.29

 eigenvalue-minimisations  :  4807
 total energy-change (2. order) : 0.1186869E-05  (-0.1338841E-05)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737919 magnetization 

 Broyden mixing:
  rms(total) = 0.33139E-03    rms(broyden)= 0.33122E-03
  rms(prec ) = 0.34737E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4759
  2.6181  2.1510  1.0018  1.0018  1.0415  1.0415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.03595802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10963292
  PAW double counting   =    101792.68726486  -101788.90394278
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71118532
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75517627 eV

  energy without entropy =     -941.75517627  energy(sigma->0) =     -941.75517627


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  128(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.51: real time    0.52
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.88: real time    0.88

 eigenvalue-minimisations  :  2718
 total energy-change (2. order) : 0.6091432E-07  (-0.1701701E-06)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.96938840
  -Hartree energ DENC   =    -17330.03659555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10962836
  PAW double counting   =    101792.67251829  -101788.88837478
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71136461
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75517621 eV

  energy without entropy =     -941.75517621  energy(sigma->0) =     -941.75517621


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2338       2 -71.5238       3 -71.6066       4 -71.3368       5 -71.8462
       6 -71.2644       7 -71.2315       8 -71.4968       9 -71.6598      10 -71.3203
      11 -71.7934      12 -71.2454      13 -71.2349      14 -71.5239      15 -71.6308
      16 -71.3452      17 -71.8254      18 -71.2717      19 -71.2870      20 -71.8226
      21 -71.3488      22 -71.2065      23 -71.6032      24 -71.4745      25 -71.3023
      26 -71.8198      27 -71.3367      28 -71.2185      29 -71.6588      30 -71.5076
      31 -71.2894      32 -72.2984      33 -71.3591      34 -71.2030      35 -71.6022
      36 -71.4603      37 -71.4500      38 -71.8015      39 -71.7693      40 -71.5446
      41 -72.1147      42 -71.5358      43 -71.4418      44 -71.7513      45 -71.7868
      46 -71.5551      47 -72.0692      48 -71.5405      49 -71.4493      50 -71.7842
      51 -71.7571      52 -71.5327      53 -72.1411      54 -71.5456      55 -71.4270
      56 -71.7457      57 -71.7385      58 -71.5083      59 -72.1702      60 -71.5147
      61 -71.4275      62 -71.7429      63 -71.7430      64 -71.5124      65 -72.1356
      66 -71.5015      67 -71.4241      68 -71.7656      69 -71.7492      70 -71.5230
      71 -72.1492      72 -71.5160      73 -70.8997      74 -71.2901      75 -71.2050
      76 -70.9977      77 -73.8229      78 -70.9692      79 -44.2963      80 -44.7718
      81 -44.5155      82 -44.4139      83 -45.2987      84 -44.4162      85 -44.3096
      86 -44.5985      87 -44.6131      88 -44.4040      89 -45.0103      90 -44.3779
      91 -44.3078      92 -44.5929      93 -44.6231      94 -44.3899      95 -45.1436
      96 -44.3691      97 -44.8461      98 -45.0285      99 -44.6472     100 -44.7014
     101 -45.0311     102 -44.5730     103 -44.6601     104 -45.1022     105 -44.7780
     106 -44.5644     107 -44.9658     108 -44.7410     109 -86.2643     110 -86.5953
     111 -86.5796     112 -86.3531     113 -86.9201     114 -86.3521     115 -86.2677
     116 -86.6094     117 -86.5968     118 -86.3534     119 -86.8883     120 -86.3428
     121 -86.2621     122 -86.5976     123 -86.5929     124 -86.3644     125 -87.0170
     126 -86.3563     127 -35.7345     128 -37.7231     129 -35.6775     130 -35.6259
     131 -36.4019     132 -35.9043     133 -36.1061
 
 
 
 E-fermi :   2.3139     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4138      2.00000
      2     -36.2907      2.00000
      3     -36.2119      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1480      2.00000
      7     -36.0931      2.00000
      8     -35.9536      2.00000
      9     -35.8940      2.00000
     10     -35.8899      2.00000
     11     -35.8590      2.00000
     12     -35.8272      2.00000
     13     -35.7699      2.00000
     14     -35.7590      2.00000
     15     -35.7470      2.00000
     16     -35.7385      2.00000
     17     -35.7258      2.00000
     18     -35.7204      2.00000
     19     -35.6917      2.00000
     20     -35.6839      2.00000
     21     -35.6504      2.00000
     22     -35.5389      2.00000
     23     -35.5380      2.00000
     24     -35.5273      2.00000
     25     -35.5142      2.00000
     26     -35.5031      2.00000
     27     -35.4953      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4210      2.00000
     31     -18.7832      2.00000
     32     -18.6422      2.00000
     33     -18.6149      2.00000
     34     -18.4013      2.00000
     35     -18.3516      2.00000
     36     -18.3155      2.00000
     37     -18.3041      2.00000
     38     -18.2831      2.00000
     39     -18.2385      2.00000
     40     -18.2263      2.00000
     41     -18.0912      2.00000
     42     -18.0788      2.00000
     43     -18.0395      2.00000
     44     -18.0359      2.00000
     45     -18.0216      2.00000
     46     -18.0126      2.00000
     47     -17.9637      2.00000
     48     -17.8833      2.00000
     49     -17.8826      2.00000
     50     -17.7009      2.00000
     51     -17.6130      2.00000
     52     -17.5681      2.00000
     53     -17.5323      2.00000
     54     -17.4992      2.00000
     55     -17.4590      2.00000
     56     -17.4354      2.00000
     57     -17.4189      2.00000
     58     -17.3637      2.00000
     59     -17.3538      2.00000
     60     -17.3448      2.00000
     61     -17.2977      2.00000
     62     -17.2881      2.00000
     63     -17.2795      2.00000
     64     -17.2625      2.00000
     65     -17.2297      2.00000
     66     -17.1941      2.00000
     67     -17.1894      2.00000
     68     -17.1808      2.00000
     69     -17.1756      2.00000
     70     -17.1680      2.00000
     71     -17.1529      2.00000
     72     -17.1321      2.00000
     73     -17.1079      2.00000
     74     -17.0976      2.00000
     75     -17.0760      2.00000
     76     -17.0597      2.00000
     77     -17.0569      2.00000
     78     -17.0505      2.00000
     79     -17.0494      2.00000
     80     -17.0348      2.00000
     81     -17.0084      2.00000
     82     -17.0041      2.00000
     83     -16.9996      2.00000
     84     -16.9915      2.00000
     85     -16.9738      2.00000
     86     -16.9682      2.00000
     87     -16.9520      2.00000
     88     -16.9505      2.00000
     89     -16.9435      2.00000
     90     -16.9356      2.00000
     91     -16.9103      2.00000
     92     -16.9022      2.00000
     93     -16.8895      2.00000
     94     -16.8856      2.00000
     95     -16.8816      2.00000
     96     -16.8782      2.00000
     97     -16.8638      2.00000
     98     -16.8477      2.00000
     99     -16.8350      2.00000
    100     -16.8271      2.00000
    101     -16.8237      2.00000
    102     -16.8207      2.00000
    103     -16.8171      2.00000
    104     -16.7883      2.00000
    105     -16.7770      2.00000
    106     -16.7699      2.00000
    107     -16.7624      2.00000
    108     -16.7576      2.00000
    109     -16.7557      2.00000
    110     -16.7307      2.00000
    111     -16.7218      2.00000
    112     -16.7081      2.00000
    113     -16.6923      2.00000
    114     -16.6897      2.00000
    115     -16.6879      2.00000
    116     -16.6777      2.00000
    117     -16.6718      2.00000
    118     -16.6655      2.00000
    119     -16.6627      2.00000
    120     -16.6530      2.00000
    121     -16.6358      2.00000
    122     -16.6316      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5731      2.00000
    126     -16.5643      2.00000
    127     -16.5560      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5402      2.00000
    131     -16.5371      2.00000
    132     -16.4622      2.00000
    133     -16.4577      2.00000
    134     -16.4424      2.00000
    135     -16.4310      2.00000
    136     -16.4249      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3410      2.00000
    140     -15.8840      2.00000
    141     -15.7416      2.00000
    142     -15.7374      2.00000
    143     -15.7141      2.00000
    144     -15.5890      2.00000
    145     -15.5710      2.00000
    146     -15.5302      2.00000
    147     -15.4660      2.00000
    148     -15.4354      2.00000
    149     -15.4070      2.00000
    150     -15.3865      2.00000
    151     -15.3763      2.00000
    152     -15.3688      2.00000
    153     -15.3664      2.00000
    154     -15.3500      2.00000
    155     -15.3060      2.00000
    156     -15.2738      2.00000
    157     -15.2692      2.00000
    158     -15.2269      2.00000
    159     -15.2171      2.00000
    160     -15.2107      2.00000
    161     -15.2022      2.00000
    162     -15.1920      2.00000
    163     -15.1817      2.00000
    164     -15.1760      2.00000
    165     -15.1567      2.00000
    166     -15.1527      2.00000
    167     -15.1448      2.00000
    168     -15.1316      2.00000
    169     -15.1271      2.00000
    170     -15.0933      2.00000
    171     -15.0840      2.00000
    172     -15.0694      2.00000
    173     -15.0576      2.00000
    174     -15.0568      2.00000
    175     -15.0257      2.00000
    176     -14.9789      2.00000
    177     -14.9717      2.00000
    178     -14.9683      2.00000
    179     -14.9580      2.00000
    180     -14.9526      2.00000
    181     -14.9479      2.00000
    182     -14.9346      2.00000
    183     -14.9316      2.00000
    184     -14.9257      2.00000
    185     -14.8912      2.00000
    186     -14.8538      2.00000
    187     -14.8485      2.00000
    188     -14.8390      2.00000
    189     -14.8354      2.00000
    190     -14.8339      2.00000
    191     -14.8127      2.00000
    192     -14.7564      2.00000
    193     -14.7545      2.00000
    194     -14.7499      2.00000
    195     -14.7426      2.00000
    196     -14.5695      2.00000
    197     -14.5382      2.00000
    198     -14.4483      2.00000
    199      -6.5155      2.00000
    200      -5.5318      2.00000
    201      -5.2619      2.00000
    202      -5.2252      2.00000
    203      -5.1545      2.00000
    204      -5.1232      2.00000
    205      -4.9766      2.00000
    206      -4.9547      2.00000
    207      -4.9397      2.00000
    208      -4.9247      2.00000
    209      -4.9152      2.00000
    210      -4.8149      2.00000
    211      -4.7349      2.00000
    212      -4.7289      2.00000
    213      -4.6806      2.00000
    214      -4.6719      2.00000
    215      -4.6427      2.00000
    216      -4.5870      2.00000
    217      -4.5863      2.00000
    218      -3.5709      2.00000
    219      -3.3839      2.00000
    220      -3.3310      2.00000
    221      -3.2337      2.00000
    222      -3.1841      2.00000
    223      -3.0909      2.00000
    224      -3.0864      2.00000
    225      -3.0661      2.00000
    226      -3.0442      2.00000
    227      -3.0244      2.00000
    228      -3.0160      2.00000
    229      -2.9818      2.00000
    230      -2.9318      2.00000
    231      -2.9193      2.00000
    232      -2.8917      2.00000
    233      -2.8750      2.00000
    234      -2.8414      2.00000
    235      -2.8306      2.00000
    236      -2.8290      2.00000
    237      -2.8138      2.00000
    238      -2.8109      2.00000
    239      -2.7903      2.00000
    240      -2.7636      2.00000
    241      -2.7483      2.00000
    242      -2.7448      2.00000
    243      -2.7240      2.00000
    244      -2.7126      2.00000
    245      -2.6629      2.00000
    246      -2.6615      2.00000
    247      -2.6409      2.00000
    248      -2.6329      2.00000
    249      -2.6211      2.00000
    250      -2.6140      2.00000
    251      -2.5991      2.00000
    252      -2.5583      2.00000
    253      -2.5501      2.00000
    254      -2.5295      2.00000
    255      -2.5276      2.00000
    256      -2.5203      2.00000
    257      -2.4712      2.00000
    258      -2.4587      2.00000
    259      -2.4403      2.00000
    260      -2.4371      2.00000
    261      -2.3598      2.00000
    262      -2.3557      2.00000
    263      -2.3486      2.00000
    264      -2.3410      2.00000
    265      -2.3324      2.00000
    266      -2.3191      2.00000
    267      -2.2953      2.00000
    268      -2.2935      2.00000
    269      -2.2896      2.00000
    270      -2.2137      2.00000
    271      -2.1923      2.00000
    272      -2.1906      2.00000
    273      -2.1655      2.00000
    274      -2.1643      2.00000
    275      -2.0876      2.00000
    276      -1.9441      2.00000
    277      -1.6289      2.00000
    278      -1.4490      2.00000
    279      -1.3572      2.00000
    280      -1.2847      2.00000
    281      -1.1420      2.00000
    282      -1.0531      2.00000
    283      -1.0434      2.00000
    284      -0.9989      2.00000
    285      -0.9465      2.00000
    286      -0.8993      2.00000
    287      -0.8957      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8253      2.00000
    291      -0.8000      2.00000
    292      -0.7475      2.00000
    293      -0.7257      2.00000
    294      -0.7115      2.00000
    295      -0.7008      2.00000
    296      -0.6764      2.00000
    297      -0.6319      2.00000
    298      -0.6191      2.00000
    299      -0.6067      2.00000
    300      -0.6010      2.00000
    301      -0.5780      2.00000
    302      -0.5739      2.00000
    303      -0.5375      2.00000
    304      -0.5242      2.00000
    305      -0.5178      2.00000
    306      -0.5153      2.00000
    307      -0.4559      2.00000
    308      -0.4449      2.00000
    309      -0.4309      2.00000
    310      -0.4201      2.00000
    311      -0.4060      2.00000
    312      -0.4021      2.00000
    313      -0.3936      2.00000
    314      -0.3828      2.00000
    315      -0.3784      2.00000
    316      -0.3554      2.00000
    317      -0.3066      2.00000
    318      -0.2945      2.00000
    319      -0.2795      2.00000
    320      -0.2757      2.00000
    321      -0.2509      2.00000
    322      -0.2452      2.00000
    323      -0.2376      2.00000
    324      -0.2343      2.00000
    325      -0.1811      2.00000
    326      -0.1780      2.00000
    327      -0.1717      2.00000
    328      -0.1277      2.00000
    329      -0.1186      2.00000
    330      -0.1137      2.00000
    331      -0.1066      2.00000
    332      -0.1016      2.00000
    333      -0.0899      2.00000
    334      -0.0831      2.00000
    335      -0.0347      2.00000
    336      -0.0142      2.00000
    337      -0.0038      2.00000
    338       0.0091      2.00000
    339       0.0952      2.00000
    340       0.1047      2.00000
    341       0.1111      2.00000
    342       0.1251      2.00000
    343       0.1400      2.00000
    344       0.1571      2.00000
    345       0.1962      2.00000
    346       0.1992      2.00000
    347       0.2144      2.00000
    348       0.2227      2.00000
    349       0.2490      2.00000
    350       0.2561      2.00000
    351       0.2660      2.00000
    352       0.2917      2.00000
    353       0.2988      2.00000
    354       0.3170      2.00000
    355       0.3687      2.00000
    356       0.3761      2.00000
    357       0.3970      2.00000
    358       0.4018      2.00000
    359       0.4154      2.00000
    360       0.4289      2.00000
    361       0.4441      2.00000
    362       0.4465      2.00000
    363       0.5161      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6486      2.00000
    367       0.6510      2.00000
    368       0.7302      2.00000
    369       0.7769      2.00000
    370       0.8178      2.00000
    371       0.8437      2.00000
    372       0.8808      2.00000
    373       0.8892      2.00000
    374       0.9085      2.00000
    375       0.9536      2.00000
    376       0.9836      2.00000
    377       0.9877      2.00000
    378       1.0065      2.00000
    379       1.0327      2.00000
    380       1.0714      2.00000
    381       1.0954      2.00000
    382       1.1179      2.00000
    383       1.1345      2.00000
    384       1.1393      2.00000
    385       1.1572      2.00000
    386       1.1634      2.00000
    387       1.2169      2.00000
    388       1.2232      2.00000
    389       1.2339      2.00000
    390       1.2427      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2768      2.00000
    394       1.2819      2.00000
    395       1.3277      2.00000
    396       1.3374      2.00000
    397       1.3771      2.00000
    398       1.3922      2.00000
    399       1.4232      2.00000
    400       1.4388      2.00000
    401       1.4470      2.00000
    402       1.4573      2.00000
    403       1.4630      2.00000
    404       1.4682      2.00000
    405       1.4792      2.00000
    406       1.4979      2.00000
    407       1.5058      2.00000
    408       1.5384      2.00000
    409       1.5510      2.00000
    410       1.5572      2.00000
    411       1.5758      2.00000
    412       1.5818      2.00000
    413       1.6011      2.00000
    414       1.6097      2.00000
    415       1.6492      2.00000
    416       1.6507      2.00000
    417       1.6641      2.00000
    418       1.6901      2.00000
    419       1.7151      2.00000
    420       1.7442      2.00000
    421       1.7513      2.00000
    422       1.7861      2.00000
    423       1.8075      2.00000
    424       1.8107      2.00000
    425       1.8348      2.00000
    426       1.8791      2.00000
    427       1.9104      2.00000
    428       1.9162      2.00000
    429       1.9243      2.00000
    430       1.9908      2.00000
    431       1.9924      2.00000
    432       2.0130      2.00000
    433       6.8289      0.00000
    434       7.6288      0.00000
    435       7.7298      0.00000
    436       8.0586      0.00000
    437       8.1479      0.00000
    438       8.1984      0.00000
    439       8.2264      0.00000
    440       8.4038      0.00000
    441       8.4533      0.00000
    442       8.4996      0.00000
    443       8.5243      0.00000
    444       8.5590      0.00000
    445       8.5681      0.00000
    446       8.5752      0.00000
    447       8.6109      0.00000
    448       8.6620      0.00000
    449       8.6761      0.00000
    450       8.7030      0.00000
    451       8.7123      0.00000
    452       8.7509      0.00000
    453       8.7664      0.00000
    454       8.7716      0.00000
    455       8.8353      0.00000
    456       8.8440      0.00000
    457       8.8593      0.00000
    458       8.8615      0.00000
    459       8.9024      0.00000
    460       8.9297      0.00000
    461       8.9384      0.00000
    462       8.9504      0.00000
    463       8.9612      0.00000
    464       8.9770      0.00000
    465       8.9879      0.00000
    466       8.9980      0.00000
    467       9.0429      0.00000
    468       9.0759      0.00000
    469       9.1157      0.00000
    470       9.1247      0.00000
    471       9.1404      0.00000
    472       9.1690      0.00000
    473       9.1803      0.00000
    474       9.2047      0.00000
    475       9.2200      0.00000
    476       9.2365      0.00000
    477       9.2675      0.00000
    478       9.2734      0.00000
    479       9.2897      0.00000
    480       9.3098      0.00000
    481       9.3139      0.00000
    482       9.3216      0.00000
    483       9.3308      0.00000
    484       9.3513      0.00000
    485       9.3647      0.00000
    486       9.3890      0.00000
    487       9.4008      0.00000
    488       9.4225      0.00000
    489       9.4456      0.00000
    490       9.4546      0.00000
    491       9.4627      0.00000
    492       9.4789      0.00000
    493       9.4888      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5219      0.00000
    497       9.5350      0.00000
    498       9.5515      0.00000
    499       9.5822      0.00000
    500       9.5898      0.00000
    501       9.6010      0.00000
    502       9.6262      0.00000
    503       9.6290      0.00000
    504       9.6539      0.00000
    505       9.6664      0.00000
    506       9.6779      0.00000
    507       9.6842      0.00000
    508       9.6969      0.00000
    509       9.7092      0.00000
    510       9.7273      0.00000
    511       9.7381      0.00000
    512       9.7490      0.00000
    513       9.7627      0.00000
    514       9.7814      0.00000
    515       9.8015      0.00000
    516       9.8069      0.00000
    517       9.8170      0.00000
    518       9.8373      0.00000
    519       9.8561      0.00000
    520       9.8613      0.00000
    521       9.8793      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4138      2.00000
      2     -36.2907      2.00000
      3     -36.2119      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1480      2.00000
      7     -36.0931      2.00000
      8     -35.9536      2.00000
      9     -35.8940      2.00000
     10     -35.8899      2.00000
     11     -35.8590      2.00000
     12     -35.8272      2.00000
     13     -35.7699      2.00000
     14     -35.7590      2.00000
     15     -35.7470      2.00000
     16     -35.7385      2.00000
     17     -35.7258      2.00000
     18     -35.7204      2.00000
     19     -35.6917      2.00000
     20     -35.6839      2.00000
     21     -35.6504      2.00000
     22     -35.5389      2.00000
     23     -35.5380      2.00000
     24     -35.5273      2.00000
     25     -35.5142      2.00000
     26     -35.5031      2.00000
     27     -35.4953      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4210      2.00000
     31     -18.8071      2.00000
     32     -18.6933      2.00000
     33     -18.5612      2.00000
     34     -18.3713      2.00000
     35     -18.3548      2.00000
     36     -18.3219      2.00000
     37     -18.3149      2.00000
     38     -18.2538      2.00000
     39     -18.2374      2.00000
     40     -18.1961      2.00000
     41     -18.1110      2.00000
     42     -18.1048      2.00000
     43     -18.0441      2.00000
     44     -18.0314      2.00000
     45     -18.0090      2.00000
     46     -17.9921      2.00000
     47     -17.9817      2.00000
     48     -17.9129      2.00000
     49     -17.8502      2.00000
     50     -17.6751      2.00000
     51     -17.6422      2.00000
     52     -17.5388      2.00000
     53     -17.5251      2.00000
     54     -17.5055      2.00000
     55     -17.4775      2.00000
     56     -17.4515      2.00000
     57     -17.3908      2.00000
     58     -17.3697      2.00000
     59     -17.3355      2.00000
     60     -17.3260      2.00000
     61     -17.3146      2.00000
     62     -17.3031      2.00000
     63     -17.2873      2.00000
     64     -17.2297      2.00000
     65     -17.2142      2.00000
     66     -17.2055      2.00000
     67     -17.2005      2.00000
     68     -17.1839      2.00000
     69     -17.1781      2.00000
     70     -17.1668      2.00000
     71     -17.1521      2.00000
     72     -17.1456      2.00000
     73     -17.1215      2.00000
     74     -17.1101      2.00000
     75     -17.0819      2.00000
     76     -17.0698      2.00000
     77     -17.0647      2.00000
     78     -17.0408      2.00000
     79     -17.0400      2.00000
     80     -17.0221      2.00000
     81     -17.0172      2.00000
     82     -17.0102      2.00000
     83     -16.9967      2.00000
     84     -16.9905      2.00000
     85     -16.9808      2.00000
     86     -16.9669      2.00000
     87     -16.9629      2.00000
     88     -16.9573      2.00000
     89     -16.9455      2.00000
     90     -16.9291      2.00000
     91     -16.9208      2.00000
     92     -16.9152      2.00000
     93     -16.8996      2.00000
     94     -16.8929      2.00000
     95     -16.8824      2.00000
     96     -16.8610      2.00000
     97     -16.8564      2.00000
     98     -16.8487      2.00000
     99     -16.8411      2.00000
    100     -16.8233      2.00000
    101     -16.8181      2.00000
    102     -16.8084      2.00000
    103     -16.8070      2.00000
    104     -16.7919      2.00000
    105     -16.7836      2.00000
    106     -16.7744      2.00000
    107     -16.7594      2.00000
    108     -16.7544      2.00000
    109     -16.7453      2.00000
    110     -16.7415      2.00000
    111     -16.7294      2.00000
    112     -16.7131      2.00000
    113     -16.7060      2.00000
    114     -16.7037      2.00000
    115     -16.6907      2.00000
    116     -16.6881      2.00000
    117     -16.6733      2.00000
    118     -16.6690      2.00000
    119     -16.6480      2.00000
    120     -16.6325      2.00000
    121     -16.6243      2.00000
    122     -16.6205      2.00000
    123     -16.5985      2.00000
    124     -16.5882      2.00000
    125     -16.5798      2.00000
    126     -16.5717      2.00000
    127     -16.5668      2.00000
    128     -16.5538      2.00000
    129     -16.5478      2.00000
    130     -16.5368      2.00000
    131     -16.5285      2.00000
    132     -16.4807      2.00000
    133     -16.4663      2.00000
    134     -16.4353      2.00000
    135     -16.4264      2.00000
    136     -16.4025      2.00000
    137     -16.3942      2.00000
    138     -16.3637      2.00000
    139     -16.3346      2.00000
    140     -15.8710      2.00000
    141     -15.7645      2.00000
    142     -15.7468      2.00000
    143     -15.6715      2.00000
    144     -15.5789      2.00000
    145     -15.5474      2.00000
    146     -15.5262      2.00000
    147     -15.4933      2.00000
    148     -15.4583      2.00000
    149     -15.4061      2.00000
    150     -15.3904      2.00000
    151     -15.3762      2.00000
    152     -15.3683      2.00000
    153     -15.3584      2.00000
    154     -15.3417      2.00000
    155     -15.3020      2.00000
    156     -15.2900      2.00000
    157     -15.2792      2.00000
    158     -15.2460      2.00000
    159     -15.2135      2.00000
    160     -15.2059      2.00000
    161     -15.2002      2.00000
    162     -15.1963      2.00000
    163     -15.1898      2.00000
    164     -15.1791      2.00000
    165     -15.1732      2.00000
    166     -15.1672      2.00000
    167     -15.1501      2.00000
    168     -15.1397      2.00000
    169     -15.1073      2.00000
    170     -15.0949      2.00000
    171     -15.0776      2.00000
    172     -15.0693      2.00000
    173     -15.0494      2.00000
    174     -15.0402      2.00000
    175     -15.0303      2.00000
    176     -15.0074      2.00000
    177     -14.9938      2.00000
    178     -14.9852      2.00000
    179     -14.9766      2.00000
    180     -14.9546      2.00000
    181     -14.9369      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8949      2.00000
    185     -14.8819      2.00000
    186     -14.8676      2.00000
    187     -14.8559      2.00000
    188     -14.8450      2.00000
    189     -14.8288      2.00000
    190     -14.8224      2.00000
    191     -14.7903      2.00000
    192     -14.7651      2.00000
    193     -14.7551      2.00000
    194     -14.7416      2.00000
    195     -14.7234      2.00000
    196     -14.5575      2.00000
    197     -14.5280      2.00000
    198     -14.4513      2.00000
    199      -6.5240      2.00000
    200      -5.4185      2.00000
    201      -5.3311      2.00000
    202      -5.2448      2.00000
    203      -5.0849      2.00000
    204      -5.0782      2.00000
    205      -4.9956      2.00000
    206      -4.9764      2.00000
    207      -4.9544      2.00000
    208      -4.9338      2.00000
    209      -4.8818      2.00000
    210      -4.8024      2.00000
    211      -4.7879      2.00000
    212      -4.7453      2.00000
    213      -4.6978      2.00000
    214      -4.6777      2.00000
    215      -4.6643      2.00000
    216      -4.6007      2.00000
    217      -4.5334      2.00000
    218      -3.7035      2.00000
    219      -3.4722      2.00000
    220      -3.3762      2.00000
    221      -3.2538      2.00000
    222      -3.2053      2.00000
    223      -3.1528      2.00000
    224      -3.1332      2.00000
    225      -3.1099      2.00000
    226      -3.0918      2.00000
    227      -3.0589      2.00000
    228      -3.0142      2.00000
    229      -3.0025      2.00000
    230      -2.9606      2.00000
    231      -2.9572      2.00000
    232      -2.9505      2.00000
    233      -2.9352      2.00000
    234      -2.8982      2.00000
    235      -2.8561      2.00000
    236      -2.8329      2.00000
    237      -2.7908      2.00000
    238      -2.7725      2.00000
    239      -2.7681      2.00000
    240      -2.7361      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7010      2.00000
    244      -2.6953      2.00000
    245      -2.6902      2.00000
    246      -2.6677      2.00000
    247      -2.6418      2.00000
    248      -2.6308      2.00000
    249      -2.6227      2.00000
    250      -2.5886      2.00000
    251      -2.5809      2.00000
    252      -2.5781      2.00000
    253      -2.5652      2.00000
    254      -2.5320      2.00000
    255      -2.5108      2.00000
    256      -2.4901      2.00000
    257      -2.4793      2.00000
    258      -2.4436      2.00000
    259      -2.4179      2.00000
    260      -2.3922      2.00000
    261      -2.3883      2.00000
    262      -2.3742      2.00000
    263      -2.3416      2.00000
    264      -2.3325      2.00000
    265      -2.2940      2.00000
    266      -2.2860      2.00000
    267      -2.2507      2.00000
    268      -2.2158      2.00000
    269      -2.2002      2.00000
    270      -2.1858      2.00000
    271      -2.1748      2.00000
    272      -2.1481      2.00000
    273      -2.1213      2.00000
    274      -2.0792      2.00000
    275      -2.0227      2.00000
    276      -1.9460      2.00000
    277      -1.6218      2.00000
    278      -1.4806      2.00000
    279      -1.2254      2.00000
    280      -1.1517      2.00000
    281      -1.0900      2.00000
    282      -1.0344      2.00000
    283      -1.0028      2.00000
    284      -0.9886      2.00000
    285      -0.9586      2.00000
    286      -0.8688      2.00000
    287      -0.8507      2.00000
    288      -0.8372      2.00000
    289      -0.8092      2.00000
    290      -0.7848      2.00000
    291      -0.7705      2.00000
    292      -0.7439      2.00000
    293      -0.7335      2.00000
    294      -0.7211      2.00000
    295      -0.6905      2.00000
    296      -0.6823      2.00000
    297      -0.6764      2.00000
    298      -0.6363      2.00000
    299      -0.6215      2.00000
    300      -0.6075      2.00000
    301      -0.5839      2.00000
    302      -0.5590      2.00000
    303      -0.5511      2.00000
    304      -0.5437      2.00000
    305      -0.5325      2.00000
    306      -0.4892      2.00000
    307      -0.4635      2.00000
    308      -0.4573      2.00000
    309      -0.4471      2.00000
    310      -0.4272      2.00000
    311      -0.4076      2.00000
    312      -0.3807      2.00000
    313      -0.3694      2.00000
    314      -0.3628      2.00000
    315      -0.3448      2.00000
    316      -0.3344      2.00000
    317      -0.3075      2.00000
    318      -0.3016      2.00000
    319      -0.2890      2.00000
    320      -0.2827      2.00000
    321      -0.2618      2.00000
    322      -0.2345      2.00000
    323      -0.2319      2.00000
    324      -0.2239      2.00000
    325      -0.2172      2.00000
    326      -0.1944      2.00000
    327      -0.1816      2.00000
    328      -0.1654      2.00000
    329      -0.1590      2.00000
    330      -0.1321      2.00000
    331      -0.1193      2.00000
    332      -0.1178      2.00000
    333      -0.0872      2.00000
    334      -0.0757      2.00000
    335      -0.0526      2.00000
    336      -0.0264      2.00000
    337      -0.0010      2.00000
    338       0.0085      2.00000
    339       0.0312      2.00000
    340       0.0418      2.00000
    341       0.0594      2.00000
    342       0.0751      2.00000
    343       0.0844      2.00000
    344       0.1239      2.00000
    345       0.1520      2.00000
    346       0.1756      2.00000
    347       0.2025      2.00000
    348       0.2118      2.00000
    349       0.2262      2.00000
    350       0.2333      2.00000
    351       0.2566      2.00000
    352       0.2785      2.00000
    353       0.3015      2.00000
    354       0.3296      2.00000
    355       0.3449      2.00000
    356       0.3774      2.00000
    357       0.4100      2.00000
    358       0.4234      2.00000
    359       0.4599      2.00000
    360       0.4747      2.00000
    361       0.4911      2.00000
    362       0.5310      2.00000
    363       0.5475      2.00000
    364       0.5575      2.00000
    365       0.6510      2.00000
    366       0.6708      2.00000
    367       0.6813      2.00000
    368       0.7040      2.00000
    369       0.7218      2.00000
    370       0.7571      2.00000
    371       0.8352      2.00000
    372       0.8577      2.00000
    373       0.9066      2.00000
    374       0.9224      2.00000
    375       0.9748      2.00000
    376       1.0069      2.00000
    377       1.0129      2.00000
    378       1.0482      2.00000
    379       1.0542      2.00000
    380       1.0918      2.00000
    381       1.1066      2.00000
    382       1.1143      2.00000
    383       1.1561      2.00000
    384       1.1648      2.00000
    385       1.1910      2.00000
    386       1.1998      2.00000
    387       1.2200      2.00000
    388       1.2344      2.00000
    389       1.2518      2.00000
    390       1.2660      2.00000
    391       1.2727      2.00000
    392       1.2874      2.00000
    393       1.2921      2.00000
    394       1.3182      2.00000
    395       1.3378      2.00000
    396       1.3463      2.00000
    397       1.3681      2.00000
    398       1.3729      2.00000
    399       1.3972      2.00000
    400       1.4024      2.00000
    401       1.4132      2.00000
    402       1.4318      2.00000
    403       1.4415      2.00000
    404       1.4697      2.00000
    405       1.4750      2.00000
    406       1.4832      2.00000
    407       1.4980      2.00000
    408       1.5092      2.00000
    409       1.5126      2.00000
    410       1.5428      2.00000
    411       1.5522      2.00000
    412       1.5696      2.00000
    413       1.6004      2.00000
    414       1.6139      2.00000
    415       1.6150      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6527      2.00000
    419       1.6927      2.00000
    420       1.6994      2.00000
    421       1.7150      2.00000
    422       1.7466      2.00000
    423       1.7657      2.00000
    424       1.7874      2.00000
    425       1.8023      2.00000
    426       1.8238      2.00000
    427       1.8295      2.00000
    428       1.8784      2.00000
    429       1.9334      2.00000
    430       1.9694      2.00000
    431       1.9913      2.00000
    432       2.0456      2.00000
    433       7.2575      0.00000
    434       7.9479      0.00000
    435       8.0146      0.00000
    436       8.0695      0.00000
    437       8.0810      0.00000
    438       8.1606      0.00000
    439       8.2383      0.00000
    440       8.3489      0.00000
    441       8.4082      0.00000
    442       8.4379      0.00000
    443       8.4777      0.00000
    444       8.5095      0.00000
    445       8.5730      0.00000
    446       8.5941      0.00000
    447       8.6095      0.00000
    448       8.6277      0.00000
    449       8.6640      0.00000
    450       8.6696      0.00000
    451       8.7165      0.00000
    452       8.7421      0.00000
    453       8.7666      0.00000
    454       8.8020      0.00000
    455       8.8142      0.00000
    456       8.8289      0.00000
    457       8.8630      0.00000
    458       8.8841      0.00000
    459       8.9057      0.00000
    460       8.9149      0.00000
    461       8.9504      0.00000
    462       8.9791      0.00000
    463       8.9966      0.00000
    464       9.0054      0.00000
    465       9.0332      0.00000
    466       9.0434      0.00000
    467       9.0713      0.00000
    468       9.0893      0.00000
    469       9.1112      0.00000
    470       9.1264      0.00000
    471       9.1474      0.00000
    472       9.1659      0.00000
    473       9.1766      0.00000
    474       9.2036      0.00000
    475       9.2204      0.00000
    476       9.2297      0.00000
    477       9.2384      0.00000
    478       9.2561      0.00000
    479       9.2603      0.00000
    480       9.2717      0.00000
    481       9.3008      0.00000
    482       9.3139      0.00000
    483       9.3325      0.00000
    484       9.3384      0.00000
    485       9.3663      0.00000
    486       9.3711      0.00000
    487       9.3983      0.00000
    488       9.4032      0.00000
    489       9.4156      0.00000
    490       9.4220      0.00000
    491       9.4371      0.00000
    492       9.4415      0.00000
    493       9.4634      0.00000
    494       9.4813      0.00000
    495       9.4948      0.00000
    496       9.5101      0.00000
    497       9.5287      0.00000
    498       9.5341      0.00000
    499       9.5526      0.00000
    500       9.5652      0.00000
    501       9.5732      0.00000
    502       9.6023      0.00000
    503       9.6091      0.00000
    504       9.6141      0.00000
    505       9.6244      0.00000
    506       9.6386      0.00000
    507       9.6440      0.00000
    508       9.6596      0.00000
    509       9.6788      0.00000
    510       9.6862      0.00000
    511       9.7076      0.00000
    512       9.7121      0.00000
    513       9.7133      0.00000
    514       9.7321      0.00000
    515       9.7663      0.00000
    516       9.7811      0.00000
    517       9.8057      0.00000
    518       9.8217      0.00000
    519       9.8427      0.00000
    520       9.8506      0.00000
    521       9.8569      0.00000
    522       9.8817      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4138      2.00000
      2     -36.2907      2.00000
      3     -36.2119      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1480      2.00000
      7     -36.0931      2.00000
      8     -35.9536      2.00000
      9     -35.8940      2.00000
     10     -35.8899      2.00000
     11     -35.8590      2.00000
     12     -35.8272      2.00000
     13     -35.7699      2.00000
     14     -35.7590      2.00000
     15     -35.7470      2.00000
     16     -35.7385      2.00000
     17     -35.7258      2.00000
     18     -35.7204      2.00000
     19     -35.6917      2.00000
     20     -35.6839      2.00000
     21     -35.6504      2.00000
     22     -35.5389      2.00000
     23     -35.5380      2.00000
     24     -35.5273      2.00000
     25     -35.5142      2.00000
     26     -35.5031      2.00000
     27     -35.4953      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4210      2.00000
     31     -18.8150      2.00000
     32     -18.6504      2.00000
     33     -18.6007      2.00000
     34     -18.3727      2.00000
     35     -18.3525      2.00000
     36     -18.3221      2.00000
     37     -18.3080      2.00000
     38     -18.2612      2.00000
     39     -18.2277      2.00000
     40     -18.2065      2.00000
     41     -18.1145      2.00000
     42     -18.1030      2.00000
     43     -18.0375      2.00000
     44     -18.0302      2.00000
     45     -18.0166      2.00000
     46     -17.9942      2.00000
     47     -17.9831      2.00000
     48     -17.9122      2.00000
     49     -17.8499      2.00000
     50     -17.6530      2.00000
     51     -17.6285      2.00000
     52     -17.5708      2.00000
     53     -17.5237      2.00000
     54     -17.4875      2.00000
     55     -17.4686      2.00000
     56     -17.4304      2.00000
     57     -17.4182      2.00000
     58     -17.3931      2.00000
     59     -17.3536      2.00000
     60     -17.3286      2.00000
     61     -17.3101      2.00000
     62     -17.2995      2.00000
     63     -17.2665      2.00000
     64     -17.2217      2.00000
     65     -17.2166      2.00000
     66     -17.2109      2.00000
     67     -17.2047      2.00000
     68     -17.1920      2.00000
     69     -17.1823      2.00000
     70     -17.1686      2.00000
     71     -17.1621      2.00000
     72     -17.1320      2.00000
     73     -17.1212      2.00000
     74     -17.1004      2.00000
     75     -17.0778      2.00000
     76     -17.0723      2.00000
     77     -17.0568      2.00000
     78     -17.0461      2.00000
     79     -17.0393      2.00000
     80     -17.0269      2.00000
     81     -17.0148      2.00000
     82     -17.0081      2.00000
     83     -17.0005      2.00000
     84     -16.9854      2.00000
     85     -16.9750      2.00000
     86     -16.9699      2.00000
     87     -16.9659      2.00000
     88     -16.9604      2.00000
     89     -16.9531      2.00000
     90     -16.9376      2.00000
     91     -16.9191      2.00000
     92     -16.9120      2.00000
     93     -16.8951      2.00000
     94     -16.8857      2.00000
     95     -16.8784      2.00000
     96     -16.8656      2.00000
     97     -16.8555      2.00000
     98     -16.8447      2.00000
     99     -16.8433      2.00000
    100     -16.8258      2.00000
    101     -16.8214      2.00000
    102     -16.8131      2.00000
    103     -16.7911      2.00000
    104     -16.7900      2.00000
    105     -16.7838      2.00000
    106     -16.7758      2.00000
    107     -16.7670      2.00000
    108     -16.7543      2.00000
    109     -16.7471      2.00000
    110     -16.7379      2.00000
    111     -16.7354      2.00000
    112     -16.7215      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6886      2.00000
    117     -16.6798      2.00000
    118     -16.6586      2.00000
    119     -16.6448      2.00000
    120     -16.6346      2.00000
    121     -16.6269      2.00000
    122     -16.6137      2.00000
    123     -16.5935      2.00000
    124     -16.5934      2.00000
    125     -16.5767      2.00000
    126     -16.5689      2.00000
    127     -16.5645      2.00000
    128     -16.5529      2.00000
    129     -16.5470      2.00000
    130     -16.5364      2.00000
    131     -16.5278      2.00000
    132     -16.4901      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3993      2.00000
    137     -16.3957      2.00000
    138     -16.3608      2.00000
    139     -16.3352      2.00000
    140     -15.8665      2.00000
    141     -15.7572      2.00000
    142     -15.7271      2.00000
    143     -15.6885      2.00000
    144     -15.5984      2.00000
    145     -15.5593      2.00000
    146     -15.5345      2.00000
    147     -15.4944      2.00000
    148     -15.4415      2.00000
    149     -15.4072      2.00000
    150     -15.3930      2.00000
    151     -15.3827      2.00000
    152     -15.3735      2.00000
    153     -15.3497      2.00000
    154     -15.3300      2.00000
    155     -15.3163      2.00000
    156     -15.2855      2.00000
    157     -15.2689      2.00000
    158     -15.2385      2.00000
    159     -15.2209      2.00000
    160     -15.2144      2.00000
    161     -15.1994      2.00000
    162     -15.1951      2.00000
    163     -15.1839      2.00000
    164     -15.1787      2.00000
    165     -15.1738      2.00000
    166     -15.1634      2.00000
    167     -15.1552      2.00000
    168     -15.1354      2.00000
    169     -15.1094      2.00000
    170     -15.0950      2.00000
    171     -15.0760      2.00000
    172     -15.0691      2.00000
    173     -15.0477      2.00000
    174     -15.0401      2.00000
    175     -15.0272      2.00000
    176     -15.0041      2.00000
    177     -14.9981      2.00000
    178     -14.9895      2.00000
    179     -14.9757      2.00000
    180     -14.9597      2.00000
    181     -14.9335      2.00000
    182     -14.9225      2.00000
    183     -14.9121      2.00000
    184     -14.8914      2.00000
    185     -14.8875      2.00000
    186     -14.8655      2.00000
    187     -14.8550      2.00000
    188     -14.8406      2.00000
    189     -14.8314      2.00000
    190     -14.8205      2.00000
    191     -14.7900      2.00000
    192     -14.7646      2.00000
    193     -14.7567      2.00000
    194     -14.7404      2.00000
    195     -14.7247      2.00000
    196     -14.5579      2.00000
    197     -14.5276      2.00000
    198     -14.4513      2.00000
    199      -6.5217      2.00000
    200      -5.4200      2.00000
    201      -5.3060      2.00000
    202      -5.2832      2.00000
    203      -5.0867      2.00000
    204      -5.0716      2.00000
    205      -4.9882      2.00000
    206      -4.9639      2.00000
    207      -4.9585      2.00000
    208      -4.9380      2.00000
    209      -4.8811      2.00000
    210      -4.7986      2.00000
    211      -4.7890      2.00000
    212      -4.7486      2.00000
    213      -4.7042      2.00000
    214      -4.6747      2.00000
    215      -4.6630      2.00000
    216      -4.6008      2.00000
    217      -4.5342      2.00000
    218      -3.6531      2.00000
    219      -3.4746      2.00000
    220      -3.3991      2.00000
    221      -3.2727      2.00000
    222      -3.2472      2.00000
    223      -3.1927      2.00000
    224      -3.1380      2.00000
    225      -3.0885      2.00000
    226      -3.0630      2.00000
    227      -3.0479      2.00000
    228      -3.0060      2.00000
    229      -2.9840      2.00000
    230      -2.9715      2.00000
    231      -2.9651      2.00000
    232      -2.9555      2.00000
    233      -2.9194      2.00000
    234      -2.9098      2.00000
    235      -2.8600      2.00000
    236      -2.8252      2.00000
    237      -2.7973      2.00000
    238      -2.7890      2.00000
    239      -2.7641      2.00000
    240      -2.7351      2.00000
    241      -2.7272      2.00000
    242      -2.7196      2.00000
    243      -2.7095      2.00000
    244      -2.6977      2.00000
    245      -2.6897      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6148      2.00000
    250      -2.5868      2.00000
    251      -2.5710      2.00000
    252      -2.5672      2.00000
    253      -2.5523      2.00000
    254      -2.5358      2.00000
    255      -2.5102      2.00000
    256      -2.4910      2.00000
    257      -2.4758      2.00000
    258      -2.4446      2.00000
    259      -2.4192      2.00000
    260      -2.3909      2.00000
    261      -2.3839      2.00000
    262      -2.3718      2.00000
    263      -2.3435      2.00000
    264      -2.3277      2.00000
    265      -2.3067      2.00000
    266      -2.2790      2.00000
    267      -2.2517      2.00000
    268      -2.2174      2.00000
    269      -2.1961      2.00000
    270      -2.1860      2.00000
    271      -2.1752      2.00000
    272      -2.1435      2.00000
    273      -2.1221      2.00000
    274      -2.0821      2.00000
    275      -2.0195      2.00000
    276      -1.9478      2.00000
    277      -1.6218      2.00000
    278      -1.4403      2.00000
    279      -1.2246      2.00000
    280      -1.1628      2.00000
    281      -1.0980      2.00000
    282      -1.0644      2.00000
    283      -1.0001      2.00000
    284      -0.9862      2.00000
    285      -0.9604      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8427      2.00000
    289      -0.8028      2.00000
    290      -0.7892      2.00000
    291      -0.7679      2.00000
    292      -0.7455      2.00000
    293      -0.7397      2.00000
    294      -0.7243      2.00000
    295      -0.6892      2.00000
    296      -0.6741      2.00000
    297      -0.6589      2.00000
    298      -0.6410      2.00000
    299      -0.6329      2.00000
    300      -0.6204      2.00000
    301      -0.6005      2.00000
    302      -0.5602      2.00000
    303      -0.5478      2.00000
    304      -0.5440      2.00000
    305      -0.5393      2.00000
    306      -0.4925      2.00000
    307      -0.4769      2.00000
    308      -0.4503      2.00000
    309      -0.4479      2.00000
    310      -0.4215      2.00000
    311      -0.3909      2.00000
    312      -0.3834      2.00000
    313      -0.3791      2.00000
    314      -0.3635      2.00000
    315      -0.3408      2.00000
    316      -0.3234      2.00000
    317      -0.3075      2.00000
    318      -0.3015      2.00000
    319      -0.2852      2.00000
    320      -0.2799      2.00000
    321      -0.2692      2.00000
    322      -0.2407      2.00000
    323      -0.2371      2.00000
    324      -0.2264      2.00000
    325      -0.2152      2.00000
    326      -0.2034      2.00000
    327      -0.1814      2.00000
    328      -0.1579      2.00000
    329      -0.1528      2.00000
    330      -0.1405      2.00000
    331      -0.1206      2.00000
    332      -0.1141      2.00000
    333      -0.0831      2.00000
    334      -0.0683      2.00000
    335      -0.0431      2.00000
    336      -0.0159      2.00000
    337      -0.0076      2.00000
    338       0.0129      2.00000
    339       0.0202      2.00000
    340       0.0515      2.00000
    341       0.0641      2.00000
    342       0.0737      2.00000
    343       0.0788      2.00000
    344       0.1364      2.00000
    345       0.1540      2.00000
    346       0.1611      2.00000
    347       0.2029      2.00000
    348       0.2060      2.00000
    349       0.2288      2.00000
    350       0.2439      2.00000
    351       0.2539      2.00000
    352       0.2785      2.00000
    353       0.3024      2.00000
    354       0.3354      2.00000
    355       0.3422      2.00000
    356       0.3836      2.00000
    357       0.4030      2.00000
    358       0.4303      2.00000
    359       0.4504      2.00000
    360       0.4793      2.00000
    361       0.4914      2.00000
    362       0.5196      2.00000
    363       0.5512      2.00000
    364       0.5598      2.00000
    365       0.6543      2.00000
    366       0.6802      2.00000
    367       0.6986      2.00000
    368       0.7107      2.00000
    369       0.7257      2.00000
    370       0.7510      2.00000
    371       0.8274      2.00000
    372       0.8650      2.00000
    373       0.9069      2.00000
    374       0.9527      2.00000
    375       0.9550      2.00000
    376       0.9974      2.00000
    377       1.0089      2.00000
    378       1.0428      2.00000
    379       1.0579      2.00000
    380       1.0884      2.00000
    381       1.1021      2.00000
    382       1.1304      2.00000
    383       1.1389      2.00000
    384       1.1500      2.00000
    385       1.1800      2.00000
    386       1.2161      2.00000
    387       1.2171      2.00000
    388       1.2433      2.00000
    389       1.2468      2.00000
    390       1.2602      2.00000
    391       1.2645      2.00000
    392       1.2888      2.00000
    393       1.3045      2.00000
    394       1.3258      2.00000
    395       1.3342      2.00000
    396       1.3472      2.00000
    397       1.3723      2.00000
    398       1.3770      2.00000
    399       1.3853      2.00000
    400       1.4146      2.00000
    401       1.4183      2.00000
    402       1.4335      2.00000
    403       1.4449      2.00000
    404       1.4531      2.00000
    405       1.4697      2.00000
    406       1.4846      2.00000
    407       1.4967      2.00000
    408       1.5085      2.00000
    409       1.5201      2.00000
    410       1.5355      2.00000
    411       1.5549      2.00000
    412       1.5794      2.00000
    413       1.5922      2.00000
    414       1.6044      2.00000
    415       1.6222      2.00000
    416       1.6255      2.00000
    417       1.6481      2.00000
    418       1.6613      2.00000
    419       1.6868      2.00000
    420       1.7033      2.00000
    421       1.7198      2.00000
    422       1.7475      2.00000
    423       1.7633      2.00000
    424       1.7886      2.00000
    425       1.8037      2.00000
    426       1.8233      2.00000
    427       1.8325      2.00000
    428       1.8759      2.00000
    429       1.9340      2.00000
    430       1.9696      2.00000
    431       1.9888      2.00000
    432       2.0456      2.00000
    433       7.2650      0.00000
    434       7.8710      0.00000
    435       8.0190      0.00000
    436       8.0832      0.00000
    437       8.1107      0.00000
    438       8.1525      0.00000
    439       8.2941      0.00000
    440       8.3752      0.00000
    441       8.3909      0.00000
    442       8.4395      0.00000
    443       8.4633      0.00000
    444       8.5077      0.00000
    445       8.5359      0.00000
    446       8.5777      0.00000
    447       8.6314      0.00000
    448       8.6436      0.00000
    449       8.6819      0.00000
    450       8.7104      0.00000
    451       8.7396      0.00000
    452       8.7477      0.00000
    453       8.7573      0.00000
    454       8.7742      0.00000
    455       8.8203      0.00000
    456       8.8384      0.00000
    457       8.8681      0.00000
    458       8.8863      0.00000
    459       8.9152      0.00000
    460       8.9197      0.00000
    461       8.9394      0.00000
    462       8.9501      0.00000
    463       8.9889      0.00000
    464       9.0108      0.00000
    465       9.0348      0.00000
    466       9.0369      0.00000
    467       9.0586      0.00000
    468       9.0853      0.00000
    469       9.1083      0.00000
    470       9.1286      0.00000
    471       9.1406      0.00000
    472       9.1454      0.00000
    473       9.1626      0.00000
    474       9.1873      0.00000
    475       9.1967      0.00000
    476       9.2168      0.00000
    477       9.2316      0.00000
    478       9.2529      0.00000
    479       9.2741      0.00000
    480       9.2875      0.00000
    481       9.2983      0.00000
    482       9.3041      0.00000
    483       9.3258      0.00000
    484       9.3412      0.00000
    485       9.3554      0.00000
    486       9.3674      0.00000
    487       9.3821      0.00000
    488       9.3857      0.00000
    489       9.4030      0.00000
    490       9.4206      0.00000
    491       9.4362      0.00000
    492       9.4447      0.00000
    493       9.4692      0.00000
    494       9.4971      0.00000
    495       9.5043      0.00000
    496       9.5224      0.00000
    497       9.5279      0.00000
    498       9.5528      0.00000
    499       9.5554      0.00000
    500       9.5620      0.00000
    501       9.5748      0.00000
    502       9.5893      0.00000
    503       9.5968      0.00000
    504       9.6170      0.00000
    505       9.6249      0.00000
    506       9.6333      0.00000
    507       9.6382      0.00000
    508       9.6499      0.00000
    509       9.6699      0.00000
    510       9.6920      0.00000
    511       9.6935      0.00000
    512       9.7177      0.00000
    513       9.7251      0.00000
    514       9.7424      0.00000
    515       9.7586      0.00000
    516       9.7764      0.00000
    517       9.8154      0.00000
    518       9.8251      0.00000
    519       9.8425      0.00000
    520       9.8576      0.00000
    521       9.8631      0.00000
    522       9.8833      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4138      2.00000
      2     -36.2907      2.00000
      3     -36.2119      2.00000
      4     -36.1532      2.00000
      5     -36.1502      2.00000
      6     -36.1479      2.00000
      7     -36.0931      2.00000
      8     -35.9536      2.00000
      9     -35.8940      2.00000
     10     -35.8899      2.00000
     11     -35.8590      2.00000
     12     -35.8272      2.00000
     13     -35.7699      2.00000
     14     -35.7590      2.00000
     15     -35.7470      2.00000
     16     -35.7385      2.00000
     17     -35.7258      2.00000
     18     -35.7204      2.00000
     19     -35.6917      2.00000
     20     -35.6839      2.00000
     21     -35.6504      2.00000
     22     -35.5389      2.00000
     23     -35.5380      2.00000
     24     -35.5273      2.00000
     25     -35.5142      2.00000
     26     -35.5031      2.00000
     27     -35.4953      2.00000
     28     -35.4345      2.00000
     29     -35.4319      2.00000
     30     -35.4210      2.00000
     31     -18.7906      2.00000
     32     -18.6554      2.00000
     33     -18.6155      2.00000
     34     -18.3777      2.00000
     35     -18.3604      2.00000
     36     -18.3313      2.00000
     37     -18.2947      2.00000
     38     -18.2691      2.00000
     39     -18.2390      2.00000
     40     -18.2055      2.00000
     41     -18.1116      2.00000
     42     -18.1014      2.00000
     43     -18.0421      2.00000
     44     -18.0372      2.00000
     45     -18.0169      2.00000
     46     -17.9940      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8509      2.00000
     50     -17.6680      2.00000
     51     -17.5790      2.00000
     52     -17.5497      2.00000
     53     -17.5287      2.00000
     54     -17.5221      2.00000
     55     -17.4818      2.00000
     56     -17.4114      2.00000
     57     -17.3910      2.00000
     58     -17.3725      2.00000
     59     -17.3473      2.00000
     60     -17.3293      2.00000
     61     -17.3139      2.00000
     62     -17.3118      2.00000
     63     -17.2862      2.00000
     64     -17.2385      2.00000
     65     -17.2135      2.00000
     66     -17.2119      2.00000
     67     -17.2048      2.00000
     68     -17.1909      2.00000
     69     -17.1735      2.00000
     70     -17.1729      2.00000
     71     -17.1595      2.00000
     72     -17.1374      2.00000
     73     -17.1256      2.00000
     74     -17.1111      2.00000
     75     -17.0864      2.00000
     76     -17.0722      2.00000
     77     -17.0652      2.00000
     78     -17.0421      2.00000
     79     -17.0371      2.00000
     80     -17.0224      2.00000
     81     -17.0153      2.00000
     82     -17.0102      2.00000
     83     -16.9982      2.00000
     84     -16.9828      2.00000
     85     -16.9713      2.00000
     86     -16.9656      2.00000
     87     -16.9550      2.00000
     88     -16.9541      2.00000
     89     -16.9460      2.00000
     90     -16.9281      2.00000
     91     -16.9248      2.00000
     92     -16.9162      2.00000
     93     -16.9049      2.00000
     94     -16.8944      2.00000
     95     -16.8849      2.00000
     96     -16.8657      2.00000
     97     -16.8608      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8296      2.00000
    101     -16.8223      2.00000
    102     -16.8043      2.00000
    103     -16.7938      2.00000
    104     -16.7871      2.00000
    105     -16.7807      2.00000
    106     -16.7748      2.00000
    107     -16.7697      2.00000
    108     -16.7632      2.00000
    109     -16.7421      2.00000
    110     -16.7331      2.00000
    111     -16.7273      2.00000
    112     -16.7169      2.00000
    113     -16.7076      2.00000
    114     -16.6984      2.00000
    115     -16.6975      2.00000
    116     -16.6778      2.00000
    117     -16.6755      2.00000
    118     -16.6688      2.00000
    119     -16.6497      2.00000
    120     -16.6393      2.00000
    121     -16.6231      2.00000
    122     -16.6152      2.00000
    123     -16.5957      2.00000
    124     -16.5912      2.00000
    125     -16.5835      2.00000
    126     -16.5697      2.00000
    127     -16.5647      2.00000
    128     -16.5495      2.00000
    129     -16.5446      2.00000
    130     -16.5394      2.00000
    131     -16.5314      2.00000
    132     -16.4822      2.00000
    133     -16.4672      2.00000
    134     -16.4307      2.00000
    135     -16.4278      2.00000
    136     -16.4001      2.00000
    137     -16.3988      2.00000
    138     -16.3631      2.00000
    139     -16.3340      2.00000
    140     -15.8888      2.00000
    141     -15.7419      2.00000
    142     -15.7224      2.00000
    143     -15.6795      2.00000
    144     -15.5896      2.00000
    145     -15.5593      2.00000
    146     -15.5512      2.00000
    147     -15.4734      2.00000
    148     -15.4577      2.00000
    149     -15.4118      2.00000
    150     -15.4088      2.00000
    151     -15.3681      2.00000
    152     -15.3629      2.00000
    153     -15.3439      2.00000
    154     -15.3338      2.00000
    155     -15.3203      2.00000
    156     -15.2918      2.00000
    157     -15.2732      2.00000
    158     -15.2413      2.00000
    159     -15.2179      2.00000
    160     -15.2067      2.00000
    161     -15.2008      2.00000
    162     -15.1949      2.00000
    163     -15.1882      2.00000
    164     -15.1753      2.00000
    165     -15.1714      2.00000
    166     -15.1643      2.00000
    167     -15.1621      2.00000
    168     -15.1330      2.00000
    169     -15.1117      2.00000
    170     -15.0926      2.00000
    171     -15.0831      2.00000
    172     -15.0687      2.00000
    173     -15.0477      2.00000
    174     -15.0423      2.00000
    175     -15.0243      2.00000
    176     -15.0070      2.00000
    177     -14.9970      2.00000
    178     -14.9831      2.00000
    179     -14.9770      2.00000
    180     -14.9577      2.00000
    181     -14.9347      2.00000
    182     -14.9220      2.00000
    183     -14.9130      2.00000
    184     -14.8899      2.00000
    185     -14.8860      2.00000
    186     -14.8645      2.00000
    187     -14.8569      2.00000
    188     -14.8464      2.00000
    189     -14.8276      2.00000
    190     -14.8208      2.00000
    191     -14.7898      2.00000
    192     -14.7661      2.00000
    193     -14.7558      2.00000
    194     -14.7423      2.00000
    195     -14.7245      2.00000
    196     -14.5572      2.00000
    197     -14.5270      2.00000
    198     -14.4518      2.00000
    199      -6.5165      2.00000
    200      -5.4323      2.00000
    201      -5.3295      2.00000
    202      -5.2409      2.00000
    203      -5.0827      2.00000
    204      -5.0788      2.00000
    205      -4.9863      2.00000
    206      -4.9735      2.00000
    207      -4.9660      2.00000
    208      -4.9330      2.00000
    209      -4.8783      2.00000
    210      -4.7991      2.00000
    211      -4.7921      2.00000
    212      -4.7473      2.00000
    213      -4.7061      2.00000
    214      -4.6735      2.00000
    215      -4.6605      2.00000
    216      -4.6003      2.00000
    217      -4.5347      2.00000
    218      -3.6498      2.00000
    219      -3.4347      2.00000
    220      -3.3944      2.00000
    221      -3.2724      2.00000
    222      -3.2390      2.00000
    223      -3.1614      2.00000
    224      -3.1061      2.00000
    225      -3.1019      2.00000
    226      -3.0809      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9949      2.00000
    230      -2.9780      2.00000
    231      -2.9567      2.00000
    232      -2.9235      2.00000
    233      -2.9161      2.00000
    234      -2.9028      2.00000
    235      -2.8673      2.00000
    236      -2.8273      2.00000
    237      -2.8138      2.00000
    238      -2.7811      2.00000
    239      -2.7607      2.00000
    240      -2.7462      2.00000
    241      -2.7443      2.00000
    242      -2.7216      2.00000
    243      -2.7134      2.00000
    244      -2.7054      2.00000
    245      -2.6944      2.00000
    246      -2.6686      2.00000
    247      -2.6602      2.00000
    248      -2.6303      2.00000
    249      -2.6139      2.00000
    250      -2.5919      2.00000
    251      -2.5811      2.00000
    252      -2.5626      2.00000
    253      -2.5559      2.00000
    254      -2.5507      2.00000
    255      -2.5114      2.00000
    256      -2.4880      2.00000
    257      -2.4773      2.00000
    258      -2.4403      2.00000
    259      -2.4164      2.00000
    260      -2.3990      2.00000
    261      -2.3850      2.00000
    262      -2.3745      2.00000
    263      -2.3389      2.00000
    264      -2.3365      2.00000
    265      -2.2973      2.00000
    266      -2.2830      2.00000
    267      -2.2520      2.00000
    268      -2.2207      2.00000
    269      -2.2023      2.00000
    270      -2.1831      2.00000
    271      -2.1810      2.00000
    272      -2.1468      2.00000
    273      -2.1186      2.00000
    274      -2.0790      2.00000
    275      -2.0172      2.00000
    276      -1.9468      2.00000
    277      -1.6226      2.00000
    278      -1.5109      2.00000
    279      -1.2283      2.00000
    280      -1.1328      2.00000
    281      -1.0919      2.00000
    282      -1.0375      2.00000
    283      -0.9775      2.00000
    284      -0.9654      2.00000
    285      -0.9540      2.00000
    286      -0.9095      2.00000
    287      -0.8700      2.00000
    288      -0.8238      2.00000
    289      -0.8024      2.00000
    290      -0.7884      2.00000
    291      -0.7661      2.00000
    292      -0.7603      2.00000
    293      -0.7222      2.00000
    294      -0.7133      2.00000
    295      -0.6932      2.00000
    296      -0.6815      2.00000
    297      -0.6746      2.00000
    298      -0.6493      2.00000
    299      -0.6291      2.00000
    300      -0.6242      2.00000
    301      -0.6098      2.00000
    302      -0.5564      2.00000
    303      -0.5508      2.00000
    304      -0.5343      2.00000
    305      -0.5199      2.00000
    306      -0.4909      2.00000
    307      -0.4697      2.00000
    308      -0.4590      2.00000
    309      -0.4482      2.00000
    310      -0.4244      2.00000
    311      -0.3822      2.00000
    312      -0.3805      2.00000
    313      -0.3767      2.00000
    314      -0.3597      2.00000
    315      -0.3487      2.00000
    316      -0.3221      2.00000
    317      -0.3109      2.00000
    318      -0.2967      2.00000
    319      -0.2876      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2510      2.00000
    323      -0.2401      2.00000
    324      -0.2256      2.00000
    325      -0.2158      2.00000
    326      -0.2079      2.00000
    327      -0.1784      2.00000
    328      -0.1650      2.00000
    329      -0.1397      2.00000
    330      -0.1298      2.00000
    331      -0.1230      2.00000
    332      -0.1112      2.00000
    333      -0.0867      2.00000
    334      -0.0626      2.00000
    335      -0.0612      2.00000
    336      -0.0121      2.00000
    337       0.0050      2.00000
    338       0.0101      2.00000
    339       0.0266      2.00000
    340       0.0485      2.00000
    341       0.0743      2.00000
    342       0.0813      2.00000
    343       0.0862      2.00000
    344       0.1176      2.00000
    345       0.1583      2.00000
    346       0.1674      2.00000
    347       0.1996      2.00000
    348       0.2124      2.00000
    349       0.2199      2.00000
    350       0.2399      2.00000
    351       0.2531      2.00000
    352       0.2792      2.00000
    353       0.3003      2.00000
    354       0.3354      2.00000
    355       0.3466      2.00000
    356       0.3848      2.00000
    357       0.4055      2.00000
    358       0.4226      2.00000
    359       0.4556      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5509      2.00000
    364       0.5572      2.00000
    365       0.6494      2.00000
    366       0.6528      2.00000
    367       0.6806      2.00000
    368       0.7060      2.00000
    369       0.7231      2.00000
    370       0.8090      2.00000
    371       0.8218      2.00000
    372       0.8703      2.00000
    373       0.9108      2.00000
    374       0.9198      2.00000
    375       0.9536      2.00000
    376       0.9971      2.00000
    377       1.0247      2.00000
    378       1.0457      2.00000
    379       1.0555      2.00000
    380       1.0761      2.00000
    381       1.0882      2.00000
    382       1.1060      2.00000
    383       1.1460      2.00000
    384       1.1711      2.00000
    385       1.1952      2.00000
    386       1.2070      2.00000
    387       1.2223      2.00000
    388       1.2402      2.00000
    389       1.2476      2.00000
    390       1.2556      2.00000
    391       1.2724      2.00000
    392       1.2813      2.00000
    393       1.2926      2.00000
    394       1.3259      2.00000
    395       1.3388      2.00000
    396       1.3493      2.00000
    397       1.3747      2.00000
    398       1.3916      2.00000
    399       1.3957      2.00000
    400       1.4053      2.00000
    401       1.4165      2.00000
    402       1.4289      2.00000
    403       1.4334      2.00000
    404       1.4638      2.00000
    405       1.4724      2.00000
    406       1.4808      2.00000
    407       1.5090      2.00000
    408       1.5134      2.00000
    409       1.5209      2.00000
    410       1.5340      2.00000
    411       1.5562      2.00000
    412       1.5762      2.00000
    413       1.5989      2.00000
    414       1.6091      2.00000
    415       1.6171      2.00000
    416       1.6245      2.00000
    417       1.6459      2.00000
    418       1.6672      2.00000
    419       1.6917      2.00000
    420       1.6986      2.00000
    421       1.7155      2.00000
    422       1.7389      2.00000
    423       1.7666      2.00000
    424       1.7808      2.00000
    425       1.8051      2.00000
    426       1.8229      2.00000
    427       1.8397      2.00000
    428       1.8705      2.00000
    429       1.9337      2.00000
    430       1.9686      2.00000
    431       1.9916      2.00000
    432       2.0461      2.00000
    433       7.2213      0.00000
    434       7.9382      0.00000
    435       7.9955      0.00000
    436       8.0525      0.00000
    437       8.1266      0.00000
    438       8.1388      0.00000
    439       8.2769      0.00000
    440       8.3361      0.00000
    441       8.4075      0.00000
    442       8.4690      0.00000
    443       8.4821      0.00000
    444       8.5118      0.00000
    445       8.5628      0.00000
    446       8.5971      0.00000
    447       8.6111      0.00000
    448       8.6376      0.00000
    449       8.6652      0.00000
    450       8.6974      0.00000
    451       8.7161      0.00000
    452       8.7370      0.00000
    453       8.7711      0.00000
    454       8.7949      0.00000
    455       8.8244      0.00000
    456       8.8438      0.00000
    457       8.8526      0.00000
    458       8.8772      0.00000
    459       8.8996      0.00000
    460       8.9405      0.00000
    461       8.9588      0.00000
    462       8.9709      0.00000
    463       8.9959      0.00000
    464       9.0157      0.00000
    465       9.0294      0.00000
    466       9.0452      0.00000
    467       9.0541      0.00000
    468       9.0999      0.00000
    469       9.1162      0.00000
    470       9.1409      0.00000
    471       9.1545      0.00000
    472       9.1648      0.00000
    473       9.1851      0.00000
    474       9.2003      0.00000
    475       9.2142      0.00000
    476       9.2245      0.00000
    477       9.2379      0.00000
    478       9.2422      0.00000
    479       9.2575      0.00000
    480       9.2651      0.00000
    481       9.2937      0.00000
    482       9.3135      0.00000
    483       9.3362      0.00000
    484       9.3442      0.00000
    485       9.3568      0.00000
    486       9.3672      0.00000
    487       9.3765      0.00000
    488       9.3855      0.00000
    489       9.4031      0.00000
    490       9.4093      0.00000
    491       9.4342      0.00000
    492       9.4385      0.00000
    493       9.4641      0.00000
    494       9.4777      0.00000
    495       9.4890      0.00000
    496       9.5213      0.00000
    497       9.5374      0.00000
    498       9.5522      0.00000
    499       9.5663      0.00000
    500       9.5749      0.00000
    501       9.5863      0.00000
    502       9.5981      0.00000
    503       9.6038      0.00000
    504       9.6138      0.00000
    505       9.6254      0.00000
    506       9.6493      0.00000
    507       9.6600      0.00000
    508       9.6622      0.00000
    509       9.6844      0.00000
    510       9.6999      0.00000
    511       9.7073      0.00000
    512       9.7174      0.00000
    513       9.7220      0.00000
    514       9.7397      0.00000
    515       9.7649      0.00000
    516       9.7805      0.00000
    517       9.7940      0.00000
    518       9.8073      0.00000
    519       9.8256      0.00000
    520       9.8518      0.00000
    521       9.8634      0.00000
    522       9.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.018  18.308  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.023  -0.030  -8.510   0.026   0.021  10.229  -0.034  -0.028
 -0.065   0.082   0.026  -8.586  -0.054  -0.034  10.331   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.030   0.038  10.229  -0.034  -0.028 -12.143   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.072   0.046 -12.279  -0.096
  0.055  -0.070  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16953.51289-16751.26352-15824.66133     3.55246     2.72542   -51.89340
  Hartree  5565.39008  5666.58595  6098.06096     3.47895     3.04828   -26.65207
  E(xc)   -4054.10339 -4053.41344 -4049.05238     0.14175    -0.24051    -0.09982
  Local   -1892.89357 -2180.44279 -3463.60251    -3.56798   -10.59769    73.73170
  n-local -2183.83250 -2182.85354 -2200.13075     0.06989     1.13504    -0.91257
  augment  1164.28962  1163.48289  1164.37490    -0.25635     0.12764     0.47126
  Kinetic 15142.35029 15124.28304 15062.22352    -5.61015     2.39099     5.27359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.40888   -49.71793   -48.88411    -2.19143    -1.41084    -0.08131
  in kB     -47.33774   -48.61782   -47.80245    -2.14294    -1.37962    -0.07951
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.368E+01 0.100E+03   -.114E+03 0.591E+01 -.126E+03   0.179E+02 -.959E+01 0.265E+02   0.272E-03 0.194E-03 -.225E-03
   0.978E+02 0.570E+01 0.985E+02   -.117E+03 0.279E+01 -.125E+03   0.197E+02 -.849E+01 0.267E+02   -.105E-03 -.388E-04 -.551E-04
   0.107E+03 0.711E+01 0.916E+02   -.125E+03 0.324E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   -.156E-03 -.120E-03 0.372E-03
   -.891E+02 0.360E+01 -.990E+02   0.106E+03 -.148E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.369E-04 0.214E-04 0.162E-04
   -.113E+03 0.337E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.886E+01 -.272E+02   0.316E-03 0.263E-03 0.291E-03
   -.906E+02 -.420E+00 -.996E+02   0.108E+03 -.102E+02 0.127E+03   -.172E+02 0.107E+02 -.274E+02   -.655E-04 0.152E-03 -.242E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.979E+00 0.200E+02 0.265E+02   -.309E-04 0.166E-03 -.773E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.297E+01 0.204E+02 0.273E+02   0.211E-03 -.101E-03 0.655E-04
   -.658E+02 0.894E+02 0.847E+02   0.667E+02 -.109E+03 -.110E+03   -.876E+00 0.201E+02 0.250E+02   -.130E-03 -.253E-04 0.186E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.993E+00 -.196E+02 -.266E+02   0.107E-03 -.786E-06 0.524E-04
   0.677E+02 -.893E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.357E+01 -.207E+02 -.274E+02   -.333E-04 -.906E-05 0.266E-03
   0.452E+02 -.742E+02 -.101E+03   -.449E+02 0.938E+02 0.128E+03   -.266E+00 -.197E+02 -.275E+02   0.128E-03 0.114E-03 -.519E-04
   -.415E+02 -.822E+02 0.102E+03   0.583E+02 0.918E+02 -.129E+03   -.167E+02 -.964E+01 0.270E+02   0.124E-03 0.342E-03 -.617E-04
   -.366E+02 -.834E+02 0.998E+02   0.533E+02 0.929E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   -.799E-04 -.287E-03 -.148E-03
   -.439E+02 -.913E+02 0.105E+03   0.603E+02 0.990E+02 -.132E+03   -.165E+02 -.774E+01 0.267E+02   0.136E-03 0.197E-03 0.500E-03
   0.418E+02 0.703E+02 -.103E+03   -.589E+02 -.779E+02 0.130E+03   0.171E+02 0.762E+01 -.270E+02   -.183E-04 0.161E-05 0.685E-04
   0.561E+02 0.713E+02 -.963E+02   -.739E+02 -.772E+02 0.126E+03   0.177E+02 0.592E+01 -.292E+02   -.737E-03 -.107E-02 -.144E-03
   0.411E+02 0.752E+02 -.101E+03   -.583E+02 -.834E+02 0.129E+03   0.172E+02 0.819E+01 -.279E+02   0.309E-04 -.136E-03 -.386E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   0.892E-04 0.911E-04 0.213E-03
   -.996E+02 -.175E+01 0.100E+03   0.116E+03 -.773E+01 -.129E+03   -.161E+02 0.948E+01 0.288E+02   -.590E-04 -.416E-04 -.134E-03
   -.909E+02 -.209E+01 0.104E+03   0.107E+03 -.752E+01 -.130E+03   -.166E+02 0.960E+01 0.266E+02   0.285E-03 0.127E-03 -.139E-03
   0.854E+02 0.112E+01 -.102E+03   -.101E+03 0.943E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   0.983E-05 0.136E-03 0.174E-03
   0.914E+02 0.197E+01 -.921E+02   -.106E+03 0.863E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.266E-04 0.348E-04 -.951E-04
   0.842E+02 0.724E+01 -.102E+03   -.100E+03 0.255E+01 0.130E+03   0.160E+02 -.979E+01 -.283E+02   -.208E-03 0.223E-04 -.431E-04
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.128E+00 -.199E+02 0.272E+02   0.613E-04 0.550E-04 0.106E-03
   0.580E+02 -.836E+02 0.997E+02   -.580E+02 0.103E+03 -.128E+03   0.631E-01 -.196E+02 0.283E+02   -.151E-04 -.103E-03 0.909E-04
   0.501E+02 -.792E+02 0.103E+03   -.498E+02 0.988E+02 -.129E+03   -.318E+00 -.196E+02 0.265E+02   -.214E-03 0.104E-03 -.125E-03
   -.444E+02 0.754E+02 -.101E+03   0.429E+02 -.948E+02 0.128E+03   0.152E+01 0.194E+02 -.272E+02   0.112E-03 0.127E-03 0.489E-04
   -.534E+02 0.815E+02 -.836E+02   0.507E+02 -.101E+03 0.109E+03   0.275E+01 0.197E+02 -.253E+02   0.661E-04 0.252E-04 -.703E-05
   -.506E+02 0.778E+02 -.990E+02   0.497E+02 -.979E+02 0.127E+03   0.860E+00 0.200E+02 -.279E+02   0.514E-04 0.252E-04 -.157E-03
   0.434E+02 0.842E+02 0.996E+02   -.604E+02 -.960E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   0.164E-04 -.914E-04 0.197E-03
   0.538E+02 0.652E+02 0.110E+03   -.691E+02 -.750E+02 -.136E+03   0.153E+02 0.972E+01 0.259E+02   -.167E-03 -.968E-04 -.365E-03
   0.478E+02 0.823E+02 0.977E+02   -.652E+02 -.931E+02 -.123E+03   0.174E+02 0.108E+02 0.256E+02   0.153E-04 0.486E-03 -.435E-03
   -.450E+02 -.767E+02 -.101E+03   0.626E+02 0.863E+02 0.127E+03   -.176E+02 -.954E+01 -.268E+02   0.108E-03 0.950E-04 0.197E-03
   -.502E+02 -.807E+02 -.103E+03   0.682E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   -.591E-04 -.318E-03 -.134E-03
   -.429E+02 -.857E+02 -.981E+02   0.604E+02 0.980E+02 0.125E+03   -.175E+02 -.122E+02 -.271E+02   -.504E-04 -.588E-03 0.162E-03
   -.637E+02 -.239E+02 -.248E+01   0.894E+02 0.431E+02 0.296E+01   -.258E+02 -.192E+02 -.479E+00   0.287E-04 0.103E-03 -.111E-04
   -.734E+02 -.264E+02 -.131E+02   0.994E+02 0.452E+02 0.146E+02   -.260E+02 -.188E+02 -.159E+01   -.287E-04 -.906E-04 -.596E-04
   -.619E+02 -.250E+02 -.139E+01   0.878E+02 0.442E+02 0.212E+01   -.260E+02 -.192E+02 -.729E+00   -.741E-04 -.154E-03 -.970E-04
   0.620E+02 0.240E+02 0.243E+01   -.878E+02 -.430E+02 -.302E+01   0.258E+02 0.190E+02 0.592E+00   0.216E-04 0.482E-04 0.549E-04
   0.744E+02 0.181E+02 0.489E+00   -.978E+02 -.401E+02 -.942E+00   0.234E+02 0.220E+02 0.453E+00   -.405E-03 0.189E-03 0.246E-03
   0.658E+02 0.226E+02 0.464E+01   -.915E+02 -.416E+02 -.491E+01   0.257E+02 0.190E+02 0.265E+00   0.353E-04 0.651E-05 -.421E-04
   0.523E+02 -.421E+02 -.190E+01   -.818E+02 0.548E+02 0.208E+01   0.295E+02 -.127E+02 -.181E+00   0.710E-04 0.183E-03 0.356E-04
   0.538E+02 -.368E+02 -.486E+01   -.833E+02 0.502E+02 0.468E+01   0.295E+02 -.134E+02 0.175E+00   -.122E-03 -.203E-03 -.210E-03
   0.508E+02 -.521E+02 -.499E+00   -.801E+02 0.649E+02 0.117E+01   0.293E+02 -.128E+02 -.676E+00   0.312E-05 -.157E-03 0.212E-03
   -.525E+02 0.450E+02 0.987E+00   0.819E+02 -.578E+02 -.122E+01   -.294E+02 0.127E+02 0.234E+00   -.321E-04 0.474E-04 0.163E-03
   -.577E+02 0.252E+02 0.816E+01   0.883E+02 -.370E+02 -.892E+01   -.306E+02 0.118E+02 0.752E+00   -.325E-03 -.391E-03 0.204E-03
   -.527E+02 0.414E+02 0.364E+01   0.821E+02 -.542E+02 -.365E+01   -.294E+02 0.128E+02 0.980E-02   0.635E-04 0.135E-03 -.381E-03
   0.112E+02 0.668E+02 0.445E+01   -.751E+01 -.986E+02 -.486E+01   -.374E+01 0.319E+02 0.412E+00   0.501E-04 0.934E-04 0.885E-05
   0.127E+02 0.709E+02 0.483E+01   -.856E+01 -.103E+03 -.572E+01   -.415E+01 0.318E+02 0.887E+00   0.718E-04 0.275E-06 -.170E-03
   0.930E+01 0.710E+02 0.129E+02   -.570E+01 -.103E+03 -.137E+02   -.359E+01 0.321E+02 0.805E+00   0.437E-05 0.383E-04 0.321E-03
   -.986E+01 -.687E+02 -.662E+01   0.635E+01 0.101E+03 0.725E+01   0.351E+01 -.320E+02 -.626E+00   0.173E-03 0.729E-04 0.197E-03
   0.159E+02 -.549E+02 -.574E+01   -.234E+02 0.860E+02 0.604E+01   0.757E+01 -.312E+02 -.300E+00   -.646E-04 -.648E-04 0.111E-03
   -.116E+02 -.658E+02 -.468E+01   0.794E+01 0.976E+02 0.558E+01   0.368E+01 -.318E+02 -.900E+00   -.335E-04 0.938E-04 -.321E-03
   -.860E+02 0.132E+02 0.675E+01   0.114E+03 0.161E+01 -.797E+01   -.285E+02 -.148E+02 0.122E+01   0.177E-03 0.183E-03 0.159E-03
   -.846E+02 0.916E+01 0.162E+02   0.113E+03 0.609E+01 -.191E+02   -.283E+02 -.152E+02 0.284E+01   -.808E-04 0.182E-04 -.197E-03
   -.879E+02 0.175E+02 0.770E+01   0.116E+03 -.268E+01 -.862E+01   -.285E+02 -.148E+02 0.916E+00   -.928E-04 0.440E-04 0.173E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.155E+01 0.412E+01   0.286E+02 0.147E+02 0.130E+00   0.441E-04 0.159E-03 0.109E-03
   0.680E+02 0.101E+02 -.218E+02   -.943E+02 -.269E+02 0.243E+02   0.263E+02 0.168E+02 -.250E+01   -.275E-04 -.995E-04 0.385E-03
   0.854E+02 -.123E+02 -.292E+00   -.114E+03 -.248E+01 0.529E+00   0.285E+02 0.148E+02 -.235E+00   0.957E-04 0.800E-04 -.326E-03
   0.315E+02 -.811E+02 0.493E+01   -.585E+02 0.984E+02 -.597E+01   0.270E+02 -.172E+02 0.104E+01   0.117E-03 0.142E-03 0.500E-04
   0.307E+02 -.805E+02 0.661E+01   -.579E+02 0.979E+02 -.884E+01   0.272E+02 -.174E+02 0.223E+01   -.370E-04 -.144E-03 -.215E-03
   0.328E+02 -.866E+02 0.419E+01   -.601E+02 0.104E+03 -.482E+01   0.273E+02 -.174E+02 0.625E+00   -.110E-03 -.196E-04 0.148E-03
   -.329E+02 0.817E+02 -.273E+01   0.601E+02 -.990E+02 0.236E+01   -.271E+02 0.174E+02 0.367E+00   0.502E-04 -.140E-04 0.117E-03
   -.569E+02 0.516E+02 -.150E+01   0.852E+02 -.650E+02 0.248E+01   -.283E+02 0.133E+02 -.982E+00   -.155E-03 -.261E-03 0.287E-03
   -.325E+02 0.802E+02 0.981E+00   0.595E+02 -.975E+02 -.928E+00   -.271E+02 0.173E+02 -.525E-01   0.684E-04 0.101E-03 -.208E-03
   0.546E+02 0.675E+02 -.381E+01   -.560E+02 -.996E+02 0.406E+01   0.141E+01 0.320E+02 -.249E+00   0.702E-04 0.205E-03 -.536E-04
   0.630E+02 0.684E+02 -.795E+01   -.651E+02 -.100E+03 0.795E+01   0.212E+01 0.321E+02 0.477E-02   -.135E-03 -.263E-03 -.164E-03
   0.514E+02 0.637E+02 -.146E+02   -.526E+02 -.956E+02 0.172E+02   0.118E+01 0.319E+02 -.260E+01   -.115E-03 -.204E-03 -.337E-03
   -.523E+02 -.671E+02 0.866E+01   0.536E+02 0.991E+02 -.107E+02   -.133E+01 -.320E+02 0.202E+01   -.780E-05 0.119E-04 0.121E-05
   -.401E+02 -.659E+02 0.286E+02   0.405E+02 0.980E+02 -.347E+02   -.324E+00 -.320E+02 0.613E+01   -.157E-03 -.378E-03 0.544E-03
   -.546E+02 -.685E+02 0.124E+02   0.560E+02 0.101E+03 -.140E+02   -.142E+01 -.321E+02 0.164E+01   0.110E-04 0.190E-03 0.128E-03
   0.158E-02 0.314E-01 0.307E+02   0.168E+00 0.534E+00 -.636E+02   -.171E+00 -.566E+00 0.329E+02   0.207E-04 -.978E-05 0.689E-04
   -.194E+01 -.756E-01 0.196E+02   0.325E+01 0.327E+01 -.527E+02   -.131E+01 -.319E+01 0.331E+02   -.318E-04 0.315E-04 -.130E-03
   0.242E+01 0.244E+01 0.512E+02   -.217E+01 -.154E+01 -.841E+02   -.248E+00 -.907E+00 0.329E+02   -.151E-03 -.459E-04 0.116E-02
   -.370E+00 0.261E+00 0.275E+02   0.678E+00 0.375E+00 -.604E+02   -.308E+00 -.636E+00 0.329E+02   0.197E-04 0.312E-04 0.160E-03
   0.388E+02 0.888E+02 0.282E+01   -.491E+02 -.117E+03 -.253E+02   0.103E+02 0.283E+02 0.225E+02   0.381E-03 0.384E-03 -.182E-02
   0.471E+00 -.219E+00 0.355E+02   -.299E+00 0.992E+00 -.684E+02   -.172E+00 -.775E+00 0.329E+02   0.360E-04 0.256E-04 -.402E-03
   0.107E+03 0.472E+02 0.378E+01   -.105E+03 -.480E+02 -.368E+01   -.192E+01 0.803E+00 -.101E+00   0.106E-03 0.274E-03 0.676E-04
   0.101E+03 0.341E+02 -.288E+02   -.992E+02 -.351E+02 0.274E+02   -.185E+01 0.103E+01 0.143E+01   -.341E-03 -.280E-03 -.310E-03
   0.115E+03 0.552E+02 0.193E+02   -.113E+03 -.559E+02 -.184E+02   -.184E+01 0.692E+00 -.876E+00   -.368E-03 -.492E-03 0.779E-04
   -.108E+03 -.480E+02 -.481E+01   0.106E+03 0.488E+02 0.438E+01   0.200E+01 -.752E+00 0.430E+00   -.222E-04 0.368E-04 0.130E-03
   -.124E+03 -.808E+02 -.860E+01   0.121E+03 0.796E+02 0.847E+01   0.319E+01 0.120E+01 0.125E+00   0.792E-04 -.583E-03 0.346E-03
   -.107E+03 -.449E+02 0.175E+02   0.105E+03 0.457E+02 -.169E+02   0.197E+01 -.812E+00 -.551E+00   0.904E-04 0.240E-03 -.208E-03
   -.960E+02 0.689E+02 0.448E+01   0.956E+02 -.668E+02 -.445E+01   0.330E+00 -.207E+01 -.272E-01   0.225E-03 0.231E-03 0.549E-04
   -.975E+02 0.674E+02 -.143E+02   0.972E+02 -.655E+02 0.134E+02   0.287E+00 -.188E+01 0.858E+00   -.184E-03 0.407E-04 -.199E-03
   -.979E+02 0.765E+02 0.256E+02   0.977E+02 -.744E+02 -.249E+02   0.158E+00 -.204E+01 -.689E+00   0.707E-04 0.247E-03 0.437E-03
   0.923E+02 -.699E+02 -.289E+01   -.920E+02 0.678E+02 0.267E+01   -.302E+00 0.212E+01 0.223E+00   -.536E-04 0.174E-03 0.279E-03
   0.109E+03 -.377E+02 -.253E+01   -.106E+03 0.359E+02 0.278E+01   -.221E+01 0.182E+01 -.252E+00   0.733E-04 -.267E-04 0.185E-03
   0.956E+02 -.693E+02 0.141E+02   -.953E+02 0.672E+02 -.135E+02   -.292E+00 0.213E+01 -.611E+00   0.288E-03 0.934E-04 -.486E-03
   -.117E+02 -.117E+03 0.604E+01   0.100E+02 0.116E+03 -.589E+01   0.162E+01 0.134E+01 -.146E+00   0.660E-04 0.209E-03 0.721E-04
   -.966E+01 -.118E+03 -.146E+02   0.821E+01 0.117E+03 0.141E+02   0.145E+01 0.144E+01 0.569E+00   0.573E-04 -.316E-03 -.324E-03
   -.629E+01 -.118E+03 0.347E+02   0.471E+01 0.117E+03 -.336E+02   0.159E+01 0.122E+01 -.104E+01   -.499E-03 0.733E-04 0.612E-03
   0.128E+02 0.113E+03 -.485E+01   -.112E+02 -.112E+03 0.446E+01   -.164E+01 -.129E+01 0.384E+00   0.625E-04 -.808E-04 0.277E-03
   -.595E+02 0.105E+03 -.728E+01   0.582E+02 -.103E+03 0.708E+01   0.131E+01 -.251E+01 0.194E+00   0.904E-03 -.438E-03 0.367E-03
   0.116E+02 0.117E+03 0.119E+02   -.997E+01 -.116E+03 -.114E+02   -.166E+01 -.128E+01 -.438E+00   -.139E-04 0.374E-03 -.549E-03
   0.691E+01 0.563E+01 -.715E+02   -.671E+01 -.552E+01 0.710E+02   -.201E+00 -.111E+00 0.558E+00   -.579E-04 -.878E-04 0.471E-04
   -.355E+01 -.188E+02 -.291E+02   0.333E+01 0.183E+02 0.300E+02   0.230E+00 0.545E+00 -.995E+00   -.691E-03 -.377E-03 0.613E-03
   0.281E+01 -.196E+01 -.447E+02   -.277E+01 0.189E+01 0.451E+02   -.395E-01 0.642E-01 -.453E+00   0.793E-04 0.643E-03 -.300E-03
   -.145E+00 0.676E+01 0.361E+02   0.257E+00 -.663E+01 -.369E+02   -.111E+00 -.136E+00 0.846E+00   -.262E-03 0.556E-04 0.468E-04
   0.113E+00 -.283E+01 0.633E+02   -.494E+00 0.305E+01 -.625E+02   0.380E+00 -.221E+00 -.817E+00   0.131E-03 -.398E-03 0.512E-03
   -.252E+01 -.271E+00 0.586E+02   0.247E+01 0.283E+00 -.584E+02   0.513E-01 -.115E-01 -.162E+00   0.291E-03 -.759E-05 -.331E-03
   0.329E+01 -.134E+01 -.599E+02   -.322E+01 0.129E+01 0.598E+02   -.718E-01 0.437E-01 0.157E+00   0.251E-03 0.373E-03 0.245E-03
   0.124E+02 -.146E+02 -.612E+02   -.126E+02 0.144E+02 0.605E+02   0.188E+00 0.163E+00 0.709E+00   -.244E-03 -.273E-03 -.284E-03
   0.434E+01 -.495E+01 -.384E+02   -.432E+01 0.491E+01 0.392E+02   -.250E-01 0.358E-01 -.816E+00   -.330E-03 0.723E-03 -.254E-03
   -.296E+01 0.346E+01 0.443E+02   0.293E+01 -.341E+01 -.447E+02   0.279E-01 -.473E-01 0.436E+00   0.299E-04 0.231E-03 0.226E-03
   -.734E+00 0.221E+02 0.332E+02   0.105E+01 -.220E+02 -.341E+02   -.312E+00 -.682E-01 0.874E+00   -.159E-03 -.500E-03 -.231E-03
   -.574E+01 -.156E+01 0.686E+02   0.558E+01 0.155E+01 -.680E+02   0.159E+00 0.154E-01 -.541E+00   0.360E-03 -.534E-03 -.544E-04
   0.988E+01 0.415E+02 0.218E+01   -.109E+02 -.407E+02 -.200E+01   0.102E+01 -.744E+00 -.173E+00   -.191E-04 -.779E-04 -.176E-04
   0.131E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.453E+01   0.955E+00 -.678E+00 0.161E+00   -.997E-05 0.903E-04 -.121E-03
   0.849E+01 0.454E+02 0.367E+01   -.943E+01 -.447E+02 -.313E+01   0.941E+00 -.762E+00 -.539E+00   -.337E-04 0.775E-04 0.627E-04
   -.800E+01 -.425E+02 -.108E+01   0.898E+01 0.416E+02 0.904E+00   -.978E+00 0.809E+00 0.178E+00   0.154E-05 -.197E-04 0.682E-04
   -.169E+02 -.296E+02 -.679E+01   0.187E+02 0.286E+02 0.660E+01   -.181E+01 0.100E+01 0.187E+00   0.900E-05 0.134E-03 0.144E-03
   -.104E+02 -.405E+02 0.208E+01   0.114E+02 0.397E+02 -.169E+01   -.104E+01 0.797E+00 -.387E+00   -.992E-05 -.412E-04 -.155E-03
   -.409E+02 -.128E+02 0.158E+01   0.407E+02 0.116E+02 -.149E+01   0.148E+00 0.124E+01 -.941E-01   -.599E-04 -.285E-04 0.182E-04
   -.439E+02 -.176E+02 0.195E+01   0.436E+02 0.162E+02 -.245E+01   0.346E+00 0.134E+01 0.503E+00   0.950E-04 -.193E-04 -.967E-04
   -.438E+02 -.122E+02 0.698E+00   0.436E+02 0.112E+02 -.135E+00   0.258E+00 0.102E+01 -.561E+00   0.478E-04 -.579E-04 0.480E-04
   0.398E+02 0.132E+02 -.644E+00   -.396E+02 -.119E+02 0.661E+00   -.187E+00 -.128E+01 -.159E-01   -.143E-04 -.247E-04 0.536E-04
   0.452E+02 -.464E+01 -.148E+01   -.453E+02 0.670E+01 0.162E+01   0.100E+00 -.206E+01 -.141E+00   0.177E-04 0.258E-05 0.150E-03
   0.413E+02 0.131E+02 0.251E+01   -.411E+02 -.117E+02 -.208E+01   -.203E+00 -.135E+01 -.428E+00   -.552E-04 -.385E-04 -.203E-03
   0.311E+02 -.288E+02 -.848E-01   -.300E+02 0.294E+02 0.266E+00   -.113E+01 -.520E+00 -.182E+00   0.163E-04 0.604E-05 -.127E-04
   0.320E+02 -.291E+02 -.570E+01   -.312E+02 0.295E+02 0.537E+01   -.844E+00 -.419E+00 0.333E+00   -.191E-04 -.829E-04 -.177E-03
   0.283E+02 -.353E+02 0.182E+01   -.272E+02 0.359E+02 -.110E+01   -.114E+01 -.550E+00 -.722E+00   0.638E-04 -.315E-04 0.155E-03
   -.303E+02 0.281E+02 0.111E+01   0.291E+02 -.286E+02 -.129E+01   0.118E+01 0.534E+00 0.173E+00   -.131E-04 -.287E-04 0.134E-03
   -.153E+02 0.173E+02 0.133E+02   0.152E+02 -.174E+02 -.111E+02   0.991E-01 0.323E-01 -.225E+01   -.815E-04 -.165E-03 0.132E-03
   -.318E+02 0.275E+02 0.360E+01   0.306E+02 -.280E+02 -.322E+01   0.120E+01 0.451E+00 -.377E+00   0.139E-04 -.222E-04 -.223E-03
   0.542E+00 0.119E+01 -.749E+02   -.616E+00 -.132E+01 0.827E+02   0.738E-01 0.129E+00 -.786E+01   0.370E-05 0.143E-04 -.845E-05
   0.163E+01 -.762E+00 -.770E+02   -.139E+01 0.192E+01 0.850E+02   -.248E+00 -.116E+01 -.802E+01   0.241E-04 0.684E-04 0.518E-04
   0.238E+00 0.112E+01 -.749E+02   -.270E+00 -.129E+01 0.828E+02   0.312E-01 0.163E+00 -.785E+01   -.241E-05 -.102E-04 -.255E-04
   0.272E+00 0.953E+00 -.751E+02   -.311E+00 -.108E+01 0.830E+02   0.372E-01 0.119E+00 -.785E+01   -.115E-05 -.291E-05 0.200E-04
   -.785E+01 -.117E+02 0.227E+02   0.942E+01 0.158E+02 -.253E+02   -.157E+01 -.403E+01 0.254E+01   -.233E-04 -.524E-04 -.147E-04
   0.681E+00 0.207E+01 -.740E+02   -.739E+00 -.234E+01 0.818E+02   0.594E-01 0.269E+00 -.782E+01   -.470E-05 0.148E-05 -.329E-04
   0.266E+01 0.703E+01 -.756E+02   -.299E+01 -.778E+01 0.834E+02   0.324E+00 0.755E+00 -.787E+01   0.116E-04 0.384E-04 0.159E-04
 -----------------------------------------------------------------------------------------------
   -.720E+01 -.148E+02 -.142E+03   0.560E-12 -.104E-12 -.142E-13   0.721E+01 0.148E+02 0.142E+03   -.659E-03 -.771E-03 0.918E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82391      0.68939      0.43209        -0.002152     -0.001659      0.000568
      2.75414      0.65189      7.37267         0.000173      0.001443     -0.002033
      2.83004      0.68817     14.24431         0.000045      0.003408     -0.001889
      1.89307      7.52661      6.37952        -0.000042      0.000506     -0.000517
      2.09700      7.57995     13.25316        -0.000912     -0.002385      0.003574
      1.90641      7.54067     20.20618        -0.000503     -0.000974     -0.002505
      7.56527      2.11511      0.44729        -0.000022     -0.000330      0.001177
      7.64241      2.09569      7.38035        -0.001609      0.000344     -0.001496
      7.50880      2.13333     14.28521         0.002199     -0.000787     -0.002169
     -2.70561      6.12326      6.36412        -0.000490      0.000717     -0.000075
     -2.90566      6.21465     13.21627        -0.000255      0.000645      0.002021
     -2.73836      6.13110     20.18832        -0.000825     -0.001642     -0.001493
      3.94179      5.43413      0.41075        -0.000474     -0.002646      0.000431
      3.93580      5.39031      7.32708        -0.000509      0.000565     -0.000528
      3.91316      5.31025     14.17427         0.000525     -0.002279     -0.003294
      0.83037      2.92539      6.40983        -0.000437     -0.000369      0.000044
      0.84488      2.93689     13.41737         0.002385      0.005735      0.003894
      0.83437      2.91499     20.23629         0.001895      0.002392     -0.001407
      1.91686      7.59795      3.88148        -0.000565     -0.000328     -0.000255
      1.94002      7.55579     10.76979         0.001888      0.001559      0.000337
      1.89838      7.57856     17.70320        -0.001407     -0.000245      0.000009
      2.92854      0.72265      2.93306         0.000793     -0.000756     -0.000228
      3.00350      0.71959      9.87075        -0.000044      0.000446     -0.000792
      2.91701      0.67602     16.74665        -0.000027      0.000036      0.000393
     -2.73119      6.15028      3.86308        -0.000542      0.000746     -0.001463
     -2.74804      6.16583     10.73912        -0.000525      0.000085      0.001701
     -2.73067      6.14578     17.68591         0.001515     -0.000352     -0.000198
      7.44939      2.15689      2.94547        -0.001084     -0.000149     -0.000461
      7.37117      2.16107      9.86357         0.000837      0.000892     -0.002287
      7.44009      2.14476     16.78324         0.000040     -0.000996     -0.000473
      0.82505      2.73693      3.91232         0.000157      0.000319      0.000693
      0.76473      2.43239     10.98754        -0.002972     -0.003773      0.000865
      0.81307      2.76485     17.74241         0.000847     -0.005083      0.001573
      3.96010      5.43629      2.91333        -0.000874     -0.000905     -0.001525
      3.96829      5.38709      9.83390         0.000209      0.001434      0.000017
      3.95919      5.52293     16.68206         0.000108      0.005878     -0.003383
     -0.84536      4.02974      1.70377        -0.001255     -0.001788      0.000572
     -0.81909      3.99916      8.68861        -0.000075     -0.002030     -0.000290
     -0.86985      4.02736     15.54224         0.001939      0.001806      0.000441
      5.62492      4.25072      5.10265        -0.000976     -0.001631     -0.000161
      5.70320      4.16339     11.98466         0.002694     -0.001468      0.000166
      5.61115      4.24942     18.92005         0.000826      0.000984     -0.001585
      1.71163      5.52696      1.67637         0.002178     -0.002004     -0.000159
      1.71433      5.53619      8.59734         0.000130      0.000681     -0.000721
      1.70979      5.51104     15.47658        -0.001740      0.000457     -0.000219
      3.06324      2.74226      5.14251        -0.000026     -0.000379     -0.000152
      3.05403      2.66755     12.08206        -0.000972      0.001727     -0.000869
      3.06341      2.73684     18.95618        -0.000116     -0.000726      0.000410
     -0.86090      6.99394      1.65369        -0.000966      0.000512      0.000024
     -0.83444      6.99618      8.55713        -0.000965      0.000640     -0.000585
     -0.87888      6.96102     15.43771         0.000223     -0.000913     -0.000824
      5.65776      1.28668      5.16692        -0.000596     -0.000198     -0.000184
      5.66067      1.24563     12.06710         0.000267      0.002259      0.001313
      5.64069      1.27220     18.98274         0.000940     -0.001146      0.000807
      5.02910      1.03243      1.60856        -0.002632     -0.001195     -0.000622
      5.01849      1.04681      8.44564         0.001040      0.000467      0.000248
      5.02774      0.99667     15.42680         0.001678      0.000592      0.000207
     -0.25233      7.25366      5.12190        -0.000892     -0.000656      0.000276
     -0.13077      7.17857     12.13538        -0.000145      0.002173     -0.002012
     -0.25171      7.23572     18.95762        -0.000404     -0.000264      0.001094
      6.14923      3.83920      1.62613        -0.000614     -0.000515     -0.000025
      6.16804      3.84268      8.48265         0.000100      0.001317      0.000504
      6.12622      3.84755     15.48488         0.000124     -0.000117     -0.000167
     -1.36630      4.42828      5.09933         0.000125     -0.000406     -0.000022
     -1.35766      4.55658     12.07112         0.003542     -0.000334     -0.000284
     -1.37807      4.43280     18.93369        -0.002552      0.001278      0.000218
      3.15673      3.40600      1.67525        -0.000038     -0.000186      0.001338
      3.10762      3.38249      8.60712         0.000429      0.002321     -0.000207
      3.16219      3.39297     15.58566         0.000095      0.000026      0.004273
      1.61676      4.85980      5.04257         0.000161     -0.000551      0.000503
      1.58349      4.72862     11.82927         0.000704      0.000661     -0.004113
      1.62820      4.86322     18.87730        -0.000273     -0.003589     -0.003920
      0.00282      0.00275      1.90368        -0.000968     -0.001151     -0.000109
      4.75602      8.24467      8.79791         0.000512      0.002277     -0.002546
      4.77803      8.28577     15.70159         0.001991      0.001067      0.001035
     -0.00368     -0.00966      5.36569        -0.000181     -0.000082     -0.000380
      9.63917      0.25650     12.10187        -0.001905      0.002003      0.011431
     -0.00126      0.00102     19.17164        -0.000612     -0.001223      0.000052
      1.19742      2.07094      1.67238        -0.001059     -0.001835      0.000234
      1.15145      2.04005      8.53420         0.001069      0.001552      0.000133
      1.21463      2.06372     15.58332         0.001219      0.002855     -0.000365
      3.57380      6.19395      5.08538        -0.000156     -0.000349     -0.000109
      3.54613      6.07484     11.99982        -0.000339      0.001451     -0.001058
      3.58305      6.19648     18.94258        -0.000552     -0.001163     -0.000840
      7.16193      0.00105      1.66099        -0.001366     -0.001029     -0.000161
      7.14212     -0.00750      8.51910         0.000688      0.000688      0.000259
      7.16993     -0.00608     15.53070         0.000602     -0.000402     -0.000594
      2.38368      0.00046      5.09145         0.000074     -0.000296      0.000170
      2.64216     -0.02175     12.03370        -0.000449      0.000686     -0.000600
      2.39169     -0.00508     18.96273        -0.001173     -0.000430      0.000147
     -3.58064      6.20150      1.64808        -0.000154     -0.000935     -0.000170
     -3.58502      6.19232      8.49745        -0.000366      0.001728      0.000426
      5.97409      6.21087     15.50051         0.001921     -0.000640     -0.001129
     -1.19886      2.06194      5.10301        -0.000215      0.000061     -0.000436
      7.93408      2.29942     12.06040        -0.002012      0.001252     -0.000149
     -1.19660      2.07176     18.98067         0.000078     -0.001292      0.000771
      0.02206      5.48372      6.82252        -0.000056      0.000068     -0.000252
      0.05489      5.40168     13.81900         0.002370      0.000311     -0.000733
      0.01502      5.48633     20.69111        -0.000018     -0.002181     -0.000076
      4.75039      2.81684      6.79059         0.000387     -0.000170     -0.000171
      4.72561      2.78596     13.80757        -0.001101      0.001375     -0.000575
      4.76155      2.78449     20.66861        -0.000725      0.000342      0.000120
      4.79217      2.73035      3.38363        -0.000778     -0.001360     -0.000095
      4.75781      2.70661     10.24879         0.000124      0.000817      0.000546
      4.80018      2.69685     17.26613         0.001654     -0.002412      0.000373
     -0.01595      5.55131      3.36465        -0.000114     -0.000888      0.000038
     -0.01194      5.60608     10.25743         0.000100      0.001465     -0.000429
     -0.02214      5.54487     17.23354        -0.001253      0.001678     -0.000608
      3.67584      0.25257      1.65560        -0.001117     -0.004344     -0.001415
      3.67866      0.25040      8.54757        -0.000468      0.001183      0.001253
      3.67157      0.22256     15.47143         0.002086      0.000410     -0.000646
      1.10566      8.02531      5.13420        -0.000337     -0.001770     -0.000338
      1.20067      7.99608     12.06010        -0.003507     -0.000013     -0.001700
      1.10320      8.01346     18.96879        -0.001042     -0.002351      0.003274
      7.50060      3.05711      1.68064        -0.001138     -0.003290     -0.000284
      7.50685      3.05061      8.58980         0.001450      0.001696      0.000777
      7.47362      3.06166     15.53621         0.001517     -0.000172      0.002449
     -2.71507      5.21620      5.10304        -0.000860     -0.001331      0.000633
     -2.75456      5.26860     12.00317        -0.000100      0.002476     -0.005057
     -2.72916      5.21785     18.93653         0.000045     -0.003617     -0.002248
      3.15719      4.96868      1.67066        -0.002840     -0.002834     -0.000687
      3.14469      4.94532      8.58723         0.002036      0.002486      0.001060
      3.15596      4.95232     15.49229         0.003194      0.004416      0.002988
      1.61669      3.29954      5.11994         0.000813     -0.000006     -0.000556
      1.59831      3.19495     12.09235         0.010274      0.007672      0.002278
      1.62081      3.30348     18.95716        -0.002127     -0.002587      0.003020
     -4.78909      8.24586      6.34344         0.000017      0.000753     -0.001340
      0.12632      0.42062     13.06825        -0.003311     -0.001541      0.005638
     -0.00545     -0.02010     20.15044        -0.001096     -0.002907      0.002171
     -0.00197     -0.01274      2.88194        -0.001499     -0.002508      0.000188
      0.41542      1.13953     11.61534        -0.000913      0.000879      0.009407
      4.77032      8.25234     16.68112         0.001612      0.000088     -0.012023
      4.71592      8.15069      9.76813         0.000767      0.004079      0.002911
 -----------------------------------------------------------------------------------
    total drift:                                0.005466     -0.009928      0.001538


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75517621 eV

  energy  without entropy=     -941.75517621  energy(sigma->0) =     -941.75517621
 
 d Force = 0.7021383E-03[ 0.626E-03, 0.778E-03]  d Energy = 0.7329665E-03-0.308E-04
 d Force =-0.1275434E-01[-0.101E-01,-0.155E-01]  d Ewald  =-0.1274933E-01-0.502E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.40888     -2.19143     -0.08131
     -2.19143    -49.71793     -1.41084
     -0.08131     -1.41084    -48.88411
  FORCES: max atom, RMS     0.013023    0.003333
  FORCE total and by dimension    0.038439    0.012023
  Stress total and by dimension   84.962031   49.717926
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.713E-04   g(Stress)= 0.000E+00

 retain information from N=  3 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2372
 eigenvalue spectrum of G is  0.6489  4.5313  4.5313


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61486.19 KBytes
  max/ min on nodes  :       5768.51       4783.09

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   12.64: real time   12.70


----------------------------------------- Iteration  129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.53
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.64: real time    1.64

 eigenvalue-minimisations  :  4194
 total energy-change (2. order) : 0.5678550E-03  (-0.1693151E-01)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8738326 magnetization 

 Broyden mixing:
  rms(total) = 0.86119E-02    rms(broyden)= 0.85515E-02
  rms(prec ) = 0.87575E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.01663673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10979253
  PAW double counting   =    101792.67289468  -101788.88869149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70784064
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75460842 eV

  energy without entropy =     -941.75460842  energy(sigma->0) =     -941.75460842


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.3843097E-03  (-0.4329765E-03)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8738218 magnetization 

 Broyden mixing:
  rms(total) = 0.38554E-02    rms(broyden)= 0.38399E-02
  rms(prec ) = 0.40227E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9519
  0.9519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.00864737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10935909
  PAW double counting   =    101792.46278347  -101788.67878370
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71557745
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75499273 eV

  energy without entropy =     -941.75499273  energy(sigma->0) =     -941.75499273


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4912
 total energy-change (2. order) : 0.2700870E-04  (-0.1217820E-04)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737993 magnetization 

 Broyden mixing:
  rms(total) = 0.24355E-02    rms(broyden)= 0.24338E-02
  rms(prec ) = 0.25518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6580
  1.0404  2.2755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.01080560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10954224
  PAW double counting   =    101792.41493595  -101788.63089586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71361567
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75496572 eV

  energy without entropy =     -941.75496572  energy(sigma->0) =     -941.75496572


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.70: real time    0.70
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.11: real time    1.12

 eigenvalue-minimisations  :  4032
 total energy-change (2. order) : 0.5899463E-05  (-0.8802492E-05)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737558 magnetization 

 Broyden mixing:
  rms(total) = 0.85428E-03    rms(broyden)= 0.85315E-03
  rms(prec ) = 0.90557E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3161
  2.2393  0.9095  0.7993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.01367168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10980768
  PAW double counting   =    101792.34900174  -101788.56478294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71118786
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75495982 eV

  energy without entropy =     -941.75495982  energy(sigma->0) =     -941.75495982


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.61: real time    0.61
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.02: real time    1.03

 eigenvalue-minimisations  :  3288
 total energy-change (2. order) : 0.2341039E-05  (-0.3477244E-06)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737599 magnetization 

 Broyden mixing:
  rms(total) = 0.48263E-03    rms(broyden)= 0.48255E-03
  rms(prec ) = 0.51057E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4148
  2.2700  0.9201  1.2346  1.2346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.01196841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10969418
  PAW double counting   =    101792.34273816  -101788.55848024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71281439
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75495748 eV

  energy without entropy =     -941.75495748  energy(sigma->0) =     -941.75495748


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  129(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.10: real time    1.11

 eigenvalue-minimisations  :  4013
 total energy-change (2. order) : 0.3694731E-07  (-0.6570903E-06)
 number of electron     864.0000031 magnetization 
 augmentation part      122.8737599 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.99252725
  -Hartree energ DENC   =    -17330.01006050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10956996
  PAW double counting   =    101792.31841037  -101788.53408102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71466948
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75495744 eV

  energy without entropy =     -941.75495744  energy(sigma->0) =     -941.75495744


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2338       2 -71.5238       3 -71.6060       4 -71.3372       5 -71.8457
       6 -71.2643       7 -71.2316       8 -71.4962       9 -71.6599      10 -71.3209
      11 -71.7927      12 -71.2449      13 -71.2343      14 -71.5240      15 -71.6305
      16 -71.3451      17 -71.8251      18 -71.2721      19 -71.2871      20 -71.8235
      21 -71.3480      22 -71.2060      23 -71.6037      24 -71.4742      25 -71.3026
      26 -71.8210      27 -71.3357      28 -71.2180      29 -71.6586      30 -71.5080
      31 -71.2894      32 -72.2991      33 -71.3583      34 -71.2023      35 -71.6029
      36 -71.4612      37 -71.4499      38 -71.8016      39 -71.7694      40 -71.5449
      41 -72.1148      42 -71.5355      43 -71.4421      44 -71.7514      45 -71.7865
      46 -71.5552      47 -72.0709      48 -71.5398      49 -71.4499      50 -71.7846
      51 -71.7567      52 -71.5325      53 -72.1415      54 -71.5451      55 -71.4272
      56 -71.7456      57 -71.7379      58 -71.5082      59 -72.1713      60 -71.5140
      61 -71.4270      62 -71.7433      63 -71.7433      64 -71.5128      65 -72.1352
      66 -71.5015      67 -71.4235      68 -71.7660      69 -71.7490      70 -71.5231
      71 -72.1507      72 -71.5158      73 -70.8998      74 -71.2902      75 -71.2037
      76 -70.9975      77 -73.8231      78 -70.9694      79 -44.2965      80 -44.7717
      81 -44.5151      82 -44.4138      83 -45.2988      84 -44.4162      85 -44.3099
      86 -44.5983      87 -44.6123      88 -44.4039      89 -45.0102      90 -44.3773
      91 -44.3074      92 -44.5937      93 -44.6229      94 -44.3899      95 -45.1433
      96 -44.3696      97 -44.8463      98 -45.0282      99 -44.6475     100 -44.7010
     101 -45.0312     102 -44.5730     103 -44.6600     104 -45.1028     105 -44.7780
     106 -44.5648     107 -44.9669     108 -44.7405     109 -86.2641     110 -86.5957
     111 -86.5797     112 -86.3532     113 -86.9209     114 -86.3513     115 -86.2673
     116 -86.6090     117 -86.5974     118 -86.3542     119 -86.8887     120 -86.3418
     121 -86.2613     122 -86.5977     123 -86.5933     124 -86.3643     125 -87.0183
     126 -86.3555     127 -35.7344     128 -37.7263     129 -35.6772     130 -35.6259
     131 -36.4003     132 -35.9058     133 -36.1045
 
 
 
 E-fermi :   2.3139     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4139      2.00000
      2     -36.2904      2.00000
      3     -36.2125      2.00000
      4     -36.1531      2.00000
      5     -36.1500      2.00000
      6     -36.1480      2.00000
      7     -36.0942      2.00000
      8     -35.9539      2.00000
      9     -35.8940      2.00000
     10     -35.8897      2.00000
     11     -35.8585      2.00000
     12     -35.8269      2.00000
     13     -35.7697      2.00000
     14     -35.7594      2.00000
     15     -35.7467      2.00000
     16     -35.7378      2.00000
     17     -35.7257      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6844      2.00000
     21     -35.6500      2.00000
     22     -35.5389      2.00000
     23     -35.5379      2.00000
     24     -35.5272      2.00000
     25     -35.5142      2.00000
     26     -35.5026      2.00000
     27     -35.4957      2.00000
     28     -35.4347      2.00000
     29     -35.4316      2.00000
     30     -35.4212      2.00000
     31     -18.7835      2.00000
     32     -18.6422      2.00000
     33     -18.6143      2.00000
     34     -18.4017      2.00000
     35     -18.3515      2.00000
     36     -18.3156      2.00000
     37     -18.3038      2.00000
     38     -18.2831      2.00000
     39     -18.2383      2.00000
     40     -18.2258      2.00000
     41     -18.0913      2.00000
     42     -18.0789      2.00000
     43     -18.0396      2.00000
     44     -18.0360      2.00000
     45     -18.0217      2.00000
     46     -18.0128      2.00000
     47     -17.9639      2.00000
     48     -17.8835      2.00000
     49     -17.8829      2.00000
     50     -17.7011      2.00000
     51     -17.6131      2.00000
     52     -17.5683      2.00000
     53     -17.5324      2.00000
     54     -17.4992      2.00000
     55     -17.4589      2.00000
     56     -17.4356      2.00000
     57     -17.4187      2.00000
     58     -17.3639      2.00000
     59     -17.3537      2.00000
     60     -17.3451      2.00000
     61     -17.2979      2.00000
     62     -17.2882      2.00000
     63     -17.2796      2.00000
     64     -17.2626      2.00000
     65     -17.2297      2.00000
     66     -17.1944      2.00000
     67     -17.1895      2.00000
     68     -17.1811      2.00000
     69     -17.1755      2.00000
     70     -17.1680      2.00000
     71     -17.1530      2.00000
     72     -17.1321      2.00000
     73     -17.1078      2.00000
     74     -17.0975      2.00000
     75     -17.0759      2.00000
     76     -17.0597      2.00000
     77     -17.0568      2.00000
     78     -17.0505      2.00000
     79     -17.0494      2.00000
     80     -17.0348      2.00000
     81     -17.0084      2.00000
     82     -17.0041      2.00000
     83     -16.9997      2.00000
     84     -16.9916      2.00000
     85     -16.9737      2.00000
     86     -16.9680      2.00000
     87     -16.9519      2.00000
     88     -16.9504      2.00000
     89     -16.9434      2.00000
     90     -16.9356      2.00000
     91     -16.9102      2.00000
     92     -16.9022      2.00000
     93     -16.8895      2.00000
     94     -16.8855      2.00000
     95     -16.8815      2.00000
     96     -16.8781      2.00000
     97     -16.8636      2.00000
     98     -16.8477      2.00000
     99     -16.8348      2.00000
    100     -16.8270      2.00000
    101     -16.8236      2.00000
    102     -16.8207      2.00000
    103     -16.8170      2.00000
    104     -16.7883      2.00000
    105     -16.7769      2.00000
    106     -16.7700      2.00000
    107     -16.7624      2.00000
    108     -16.7576      2.00000
    109     -16.7556      2.00000
    110     -16.7306      2.00000
    111     -16.7220      2.00000
    112     -16.7081      2.00000
    113     -16.6925      2.00000
    114     -16.6896      2.00000
    115     -16.6878      2.00000
    116     -16.6775      2.00000
    117     -16.6718      2.00000
    118     -16.6655      2.00000
    119     -16.6627      2.00000
    120     -16.6531      2.00000
    121     -16.6358      2.00000
    122     -16.6314      2.00000
    123     -16.5998      2.00000
    124     -16.5958      2.00000
    125     -16.5731      2.00000
    126     -16.5643      2.00000
    127     -16.5559      2.00000
    128     -16.5524      2.00000
    129     -16.5491      2.00000
    130     -16.5400      2.00000
    131     -16.5371      2.00000
    132     -16.4621      2.00000
    133     -16.4577      2.00000
    134     -16.4424      2.00000
    135     -16.4310      2.00000
    136     -16.4250      2.00000
    137     -16.3971      2.00000
    138     -16.3419      2.00000
    139     -16.3411      2.00000
    140     -15.8844      2.00000
    141     -15.7430      2.00000
    142     -15.7375      2.00000
    143     -15.7142      2.00000
    144     -15.5891      2.00000
    145     -15.5706      2.00000
    146     -15.5292      2.00000
    147     -15.4659      2.00000
    148     -15.4355      2.00000
    149     -15.4071      2.00000
    150     -15.3867      2.00000
    151     -15.3761      2.00000
    152     -15.3687      2.00000
    153     -15.3660      2.00000
    154     -15.3497      2.00000
    155     -15.3057      2.00000
    156     -15.2736      2.00000
    157     -15.2692      2.00000
    158     -15.2266      2.00000
    159     -15.2170      2.00000
    160     -15.2107      2.00000
    161     -15.2023      2.00000
    162     -15.1922      2.00000
    163     -15.1816      2.00000
    164     -15.1760      2.00000
    165     -15.1569      2.00000
    166     -15.1527      2.00000
    167     -15.1450      2.00000
    168     -15.1314      2.00000
    169     -15.1271      2.00000
    170     -15.0932      2.00000
    171     -15.0839      2.00000
    172     -15.0694      2.00000
    173     -15.0579      2.00000
    174     -15.0568      2.00000
    175     -15.0257      2.00000
    176     -14.9790      2.00000
    177     -14.9717      2.00000
    178     -14.9685      2.00000
    179     -14.9578      2.00000
    180     -14.9525      2.00000
    181     -14.9478      2.00000
    182     -14.9348      2.00000
    183     -14.9316      2.00000
    184     -14.9258      2.00000
    185     -14.8913      2.00000
    186     -14.8540      2.00000
    187     -14.8485      2.00000
    188     -14.8388      2.00000
    189     -14.8353      2.00000
    190     -14.8338      2.00000
    191     -14.8126      2.00000
    192     -14.7565      2.00000
    193     -14.7545      2.00000
    194     -14.7501      2.00000
    195     -14.7426      2.00000
    196     -14.5694      2.00000
    197     -14.5381      2.00000
    198     -14.4483      2.00000
    199      -6.5153      2.00000
    200      -5.5323      2.00000
    201      -5.2628      2.00000
    202      -5.2257      2.00000
    203      -5.1547      2.00000
    204      -5.1232      2.00000
    205      -4.9767      2.00000
    206      -4.9549      2.00000
    207      -4.9396      2.00000
    208      -4.9249      2.00000
    209      -4.9153      2.00000
    210      -4.8147      2.00000
    211      -4.7346      2.00000
    212      -4.7287      2.00000
    213      -4.6803      2.00000
    214      -4.6717      2.00000
    215      -4.6424      2.00000
    216      -4.5866      2.00000
    217      -4.5860      2.00000
    218      -3.5717      2.00000
    219      -3.3843      2.00000
    220      -3.3310      2.00000
    221      -3.2339      2.00000
    222      -3.1846      2.00000
    223      -3.0910      2.00000
    224      -3.0865      2.00000
    225      -3.0660      2.00000
    226      -3.0444      2.00000
    227      -3.0243      2.00000
    228      -3.0163      2.00000
    229      -2.9820      2.00000
    230      -2.9318      2.00000
    231      -2.9193      2.00000
    232      -2.8918      2.00000
    233      -2.8751      2.00000
    234      -2.8414      2.00000
    235      -2.8306      2.00000
    236      -2.8290      2.00000
    237      -2.8138      2.00000
    238      -2.8110      2.00000
    239      -2.7902      2.00000
    240      -2.7637      2.00000
    241      -2.7483      2.00000
    242      -2.7448      2.00000
    243      -2.7241      2.00000
    244      -2.7126      2.00000
    245      -2.6628      2.00000
    246      -2.6615      2.00000
    247      -2.6409      2.00000
    248      -2.6329      2.00000
    249      -2.6211      2.00000
    250      -2.6139      2.00000
    251      -2.5990      2.00000
    252      -2.5584      2.00000
    253      -2.5500      2.00000
    254      -2.5293      2.00000
    255      -2.5274      2.00000
    256      -2.5203      2.00000
    257      -2.4711      2.00000
    258      -2.4588      2.00000
    259      -2.4403      2.00000
    260      -2.4370      2.00000
    261      -2.3598      2.00000
    262      -2.3556      2.00000
    263      -2.3486      2.00000
    264      -2.3409      2.00000
    265      -2.3323      2.00000
    266      -2.3190      2.00000
    267      -2.2951      2.00000
    268      -2.2934      2.00000
    269      -2.2896      2.00000
    270      -2.2135      2.00000
    271      -2.1924      2.00000
    272      -2.1906      2.00000
    273      -2.1654      2.00000
    274      -2.1643      2.00000
    275      -2.0875      2.00000
    276      -1.9437      2.00000
    277      -1.6289      2.00000
    278      -1.4493      2.00000
    279      -1.3574      2.00000
    280      -1.2848      2.00000
    281      -1.1422      2.00000
    282      -1.0535      2.00000
    283      -1.0433      2.00000
    284      -0.9990      2.00000
    285      -0.9464      2.00000
    286      -0.8994      2.00000
    287      -0.8956      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8253      2.00000
    291      -0.8001      2.00000
    292      -0.7476      2.00000
    293      -0.7258      2.00000
    294      -0.7117      2.00000
    295      -0.7008      2.00000
    296      -0.6763      2.00000
    297      -0.6319      2.00000
    298      -0.6192      2.00000
    299      -0.6066      2.00000
    300      -0.6009      2.00000
    301      -0.5780      2.00000
    302      -0.5740      2.00000
    303      -0.5376      2.00000
    304      -0.5242      2.00000
    305      -0.5177      2.00000
    306      -0.5153      2.00000
    307      -0.4558      2.00000
    308      -0.4450      2.00000
    309      -0.4309      2.00000
    310      -0.4199      2.00000
    311      -0.4059      2.00000
    312      -0.4021      2.00000
    313      -0.3937      2.00000
    314      -0.3829      2.00000
    315      -0.3783      2.00000
    316      -0.3554      2.00000
    317      -0.3067      2.00000
    318      -0.2945      2.00000
    319      -0.2795      2.00000
    320      -0.2756      2.00000
    321      -0.2509      2.00000
    322      -0.2452      2.00000
    323      -0.2377      2.00000
    324      -0.2343      2.00000
    325      -0.1811      2.00000
    326      -0.1781      2.00000
    327      -0.1717      2.00000
    328      -0.1276      2.00000
    329      -0.1185      2.00000
    330      -0.1137      2.00000
    331      -0.1066      2.00000
    332      -0.1014      2.00000
    333      -0.0899      2.00000
    334      -0.0832      2.00000
    335      -0.0348      2.00000
    336      -0.0143      2.00000
    337      -0.0036      2.00000
    338       0.0091      2.00000
    339       0.0950      2.00000
    340       0.1048      2.00000
    341       0.1110      2.00000
    342       0.1251      2.00000
    343       0.1401      2.00000
    344       0.1572      2.00000
    345       0.1962      2.00000
    346       0.1992      2.00000
    347       0.2144      2.00000
    348       0.2227      2.00000
    349       0.2492      2.00000
    350       0.2562      2.00000
    351       0.2660      2.00000
    352       0.2916      2.00000
    353       0.2990      2.00000
    354       0.3170      2.00000
    355       0.3687      2.00000
    356       0.3761      2.00000
    357       0.3970      2.00000
    358       0.4019      2.00000
    359       0.4154      2.00000
    360       0.4289      2.00000
    361       0.4443      2.00000
    362       0.4466      2.00000
    363       0.5161      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6487      2.00000
    367       0.6510      2.00000
    368       0.7296      2.00000
    369       0.7769      2.00000
    370       0.8174      2.00000
    371       0.8436      2.00000
    372       0.8807      2.00000
    373       0.8889      2.00000
    374       0.9085      2.00000
    375       0.9534      2.00000
    376       0.9831      2.00000
    377       0.9876      2.00000
    378       1.0066      2.00000
    379       1.0325      2.00000
    380       1.0713      2.00000
    381       1.0954      2.00000
    382       1.1178      2.00000
    383       1.1346      2.00000
    384       1.1395      2.00000
    385       1.1573      2.00000
    386       1.1634      2.00000
    387       1.2168      2.00000
    388       1.2232      2.00000
    389       1.2339      2.00000
    390       1.2427      2.00000
    391       1.2592      2.00000
    392       1.2678      2.00000
    393       1.2767      2.00000
    394       1.2819      2.00000
    395       1.3276      2.00000
    396       1.3374      2.00000
    397       1.3773      2.00000
    398       1.3922      2.00000
    399       1.4233      2.00000
    400       1.4389      2.00000
    401       1.4470      2.00000
    402       1.4574      2.00000
    403       1.4630      2.00000
    404       1.4683      2.00000
    405       1.4795      2.00000
    406       1.4982      2.00000
    407       1.5058      2.00000
    408       1.5384      2.00000
    409       1.5509      2.00000
    410       1.5573      2.00000
    411       1.5760      2.00000
    412       1.5820      2.00000
    413       1.6013      2.00000
    414       1.6098      2.00000
    415       1.6493      2.00000
    416       1.6508      2.00000
    417       1.6641      2.00000
    418       1.6900      2.00000
    419       1.7152      2.00000
    420       1.7443      2.00000
    421       1.7513      2.00000
    422       1.7861      2.00000
    423       1.8076      2.00000
    424       1.8108      2.00000
    425       1.8348      2.00000
    426       1.8792      2.00000
    427       1.9104      2.00000
    428       1.9162      2.00000
    429       1.9245      2.00000
    430       1.9910      2.00000
    431       1.9926      2.00000
    432       2.0133      2.00000
    433       6.8288      0.00000
    434       7.6286      0.00000
    435       7.7304      0.00000
    436       8.0582      0.00000
    437       8.1476      0.00000
    438       8.1982      0.00000
    439       8.2261      0.00000
    440       8.4038      0.00000
    441       8.4534      0.00000
    442       8.4999      0.00000
    443       8.5246      0.00000
    444       8.5588      0.00000
    445       8.5680      0.00000
    446       8.5750      0.00000
    447       8.6107      0.00000
    448       8.6622      0.00000
    449       8.6765      0.00000
    450       8.7032      0.00000
    451       8.7124      0.00000
    452       8.7507      0.00000
    453       8.7664      0.00000
    454       8.7718      0.00000
    455       8.8356      0.00000
    456       8.8438      0.00000
    457       8.8593      0.00000
    458       8.8616      0.00000
    459       8.9022      0.00000
    460       8.9297      0.00000
    461       8.9383      0.00000
    462       8.9504      0.00000
    463       8.9612      0.00000
    464       8.9770      0.00000
    465       8.9876      0.00000
    466       8.9980      0.00000
    467       9.0428      0.00000
    468       9.0756      0.00000
    469       9.1157      0.00000
    470       9.1247      0.00000
    471       9.1406      0.00000
    472       9.1690      0.00000
    473       9.1806      0.00000
    474       9.2046      0.00000
    475       9.2200      0.00000
    476       9.2364      0.00000
    477       9.2675      0.00000
    478       9.2734      0.00000
    479       9.2896      0.00000
    480       9.3097      0.00000
    481       9.3139      0.00000
    482       9.3216      0.00000
    483       9.3309      0.00000
    484       9.3512      0.00000
    485       9.3648      0.00000
    486       9.3890      0.00000
    487       9.4008      0.00000
    488       9.4228      0.00000
    489       9.4456      0.00000
    490       9.4545      0.00000
    491       9.4628      0.00000
    492       9.4789      0.00000
    493       9.4890      0.00000
    494       9.4999      0.00000
    495       9.5131      0.00000
    496       9.5219      0.00000
    497       9.5350      0.00000
    498       9.5515      0.00000
    499       9.5822      0.00000
    500       9.5899      0.00000
    501       9.6009      0.00000
    502       9.6263      0.00000
    503       9.6289      0.00000
    504       9.6537      0.00000
    505       9.6663      0.00000
    506       9.6779      0.00000
    507       9.6841      0.00000
    508       9.6970      0.00000
    509       9.7092      0.00000
    510       9.7273      0.00000
    511       9.7380      0.00000
    512       9.7489      0.00000
    513       9.7627      0.00000
    514       9.7813      0.00000
    515       9.8016      0.00000
    516       9.8068      0.00000
    517       9.8169      0.00000
    518       9.8372      0.00000
    519       9.8561      0.00000
    520       9.8613      0.00000
    521       9.8793      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4139      2.00000
      2     -36.2904      2.00000
      3     -36.2125      2.00000
      4     -36.1531      2.00000
      5     -36.1500      2.00000
      6     -36.1480      2.00000
      7     -36.0942      2.00000
      8     -35.9539      2.00000
      9     -35.8940      2.00000
     10     -35.8897      2.00000
     11     -35.8585      2.00000
     12     -35.8269      2.00000
     13     -35.7697      2.00000
     14     -35.7594      2.00000
     15     -35.7467      2.00000
     16     -35.7377      2.00000
     17     -35.7257      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6844      2.00000
     21     -35.6500      2.00000
     22     -35.5389      2.00000
     23     -35.5379      2.00000
     24     -35.5272      2.00000
     25     -35.5142      2.00000
     26     -35.5026      2.00000
     27     -35.4957      2.00000
     28     -35.4347      2.00000
     29     -35.4316      2.00000
     30     -35.4212      2.00000
     31     -18.8074      2.00000
     32     -18.6932      2.00000
     33     -18.5608      2.00000
     34     -18.3712      2.00000
     35     -18.3549      2.00000
     36     -18.3220      2.00000
     37     -18.3146      2.00000
     38     -18.2537      2.00000
     39     -18.2374      2.00000
     40     -18.1956      2.00000
     41     -18.1111      2.00000
     42     -18.1049      2.00000
     43     -18.0443      2.00000
     44     -18.0315      2.00000
     45     -18.0093      2.00000
     46     -17.9923      2.00000
     47     -17.9818      2.00000
     48     -17.9130      2.00000
     49     -17.8505      2.00000
     50     -17.6752      2.00000
     51     -17.6424      2.00000
     52     -17.5389      2.00000
     53     -17.5252      2.00000
     54     -17.5056      2.00000
     55     -17.4775      2.00000
     56     -17.4518      2.00000
     57     -17.3910      2.00000
     58     -17.3698      2.00000
     59     -17.3355      2.00000
     60     -17.3261      2.00000
     61     -17.3147      2.00000
     62     -17.3034      2.00000
     63     -17.2874      2.00000
     64     -17.2298      2.00000
     65     -17.2143      2.00000
     66     -17.2057      2.00000
     67     -17.2006      2.00000
     68     -17.1839      2.00000
     69     -17.1782      2.00000
     70     -17.1668      2.00000
     71     -17.1522      2.00000
     72     -17.1456      2.00000
     73     -17.1215      2.00000
     74     -17.1100      2.00000
     75     -17.0819      2.00000
     76     -17.0699      2.00000
     77     -17.0647      2.00000
     78     -17.0408      2.00000
     79     -17.0400      2.00000
     80     -17.0222      2.00000
     81     -17.0171      2.00000
     82     -17.0101      2.00000
     83     -16.9968      2.00000
     84     -16.9904      2.00000
     85     -16.9807      2.00000
     86     -16.9669      2.00000
     87     -16.9629      2.00000
     88     -16.9571      2.00000
     89     -16.9454      2.00000
     90     -16.9291      2.00000
     91     -16.9205      2.00000
     92     -16.9151      2.00000
     93     -16.8994      2.00000
     94     -16.8928      2.00000
     95     -16.8825      2.00000
     96     -16.8609      2.00000
     97     -16.8562      2.00000
     98     -16.8486      2.00000
     99     -16.8410      2.00000
    100     -16.8233      2.00000
    101     -16.8181      2.00000
    102     -16.8083      2.00000
    103     -16.8070      2.00000
    104     -16.7920      2.00000
    105     -16.7835      2.00000
    106     -16.7743      2.00000
    107     -16.7595      2.00000
    108     -16.7544      2.00000
    109     -16.7454      2.00000
    110     -16.7414      2.00000
    111     -16.7294      2.00000
    112     -16.7130      2.00000
    113     -16.7059      2.00000
    114     -16.7036      2.00000
    115     -16.6905      2.00000
    116     -16.6882      2.00000
    117     -16.6733      2.00000
    118     -16.6690      2.00000
    119     -16.6481      2.00000
    120     -16.6324      2.00000
    121     -16.6243      2.00000
    122     -16.6205      2.00000
    123     -16.5984      2.00000
    124     -16.5881      2.00000
    125     -16.5798      2.00000
    126     -16.5718      2.00000
    127     -16.5667      2.00000
    128     -16.5538      2.00000
    129     -16.5478      2.00000
    130     -16.5367      2.00000
    131     -16.5285      2.00000
    132     -16.4806      2.00000
    133     -16.4663      2.00000
    134     -16.4353      2.00000
    135     -16.4263      2.00000
    136     -16.4025      2.00000
    137     -16.3943      2.00000
    138     -16.3638      2.00000
    139     -16.3348      2.00000
    140     -15.8715      2.00000
    141     -15.7647      2.00000
    142     -15.7477      2.00000
    143     -15.6720      2.00000
    144     -15.5789      2.00000
    145     -15.5465      2.00000
    146     -15.5259      2.00000
    147     -15.4932      2.00000
    148     -15.4584      2.00000
    149     -15.4063      2.00000
    150     -15.3900      2.00000
    151     -15.3760      2.00000
    152     -15.3685      2.00000
    153     -15.3578      2.00000
    154     -15.3416      2.00000
    155     -15.3020      2.00000
    156     -15.2900      2.00000
    157     -15.2790      2.00000
    158     -15.2457      2.00000
    159     -15.2137      2.00000
    160     -15.2061      2.00000
    161     -15.2001      2.00000
    162     -15.1963      2.00000
    163     -15.1897      2.00000
    164     -15.1793      2.00000
    165     -15.1732      2.00000
    166     -15.1672      2.00000
    167     -15.1501      2.00000
    168     -15.1395      2.00000
    169     -15.1074      2.00000
    170     -15.0949      2.00000
    171     -15.0775      2.00000
    172     -15.0691      2.00000
    173     -15.0494      2.00000
    174     -15.0404      2.00000
    175     -15.0304      2.00000
    176     -15.0074      2.00000
    177     -14.9941      2.00000
    178     -14.9852      2.00000
    179     -14.9767      2.00000
    180     -14.9547      2.00000
    181     -14.9367      2.00000
    182     -14.9211      2.00000
    183     -14.9098      2.00000
    184     -14.8950      2.00000
    185     -14.8819      2.00000
    186     -14.8675      2.00000
    187     -14.8561      2.00000
    188     -14.8451      2.00000
    189     -14.8286      2.00000
    190     -14.8223      2.00000
    191     -14.7903      2.00000
    192     -14.7650      2.00000
    193     -14.7552      2.00000
    194     -14.7418      2.00000
    195     -14.7234      2.00000
    196     -14.5574      2.00000
    197     -14.5279      2.00000
    198     -14.4513      2.00000
    199      -6.5238      2.00000
    200      -5.4192      2.00000
    201      -5.3318      2.00000
    202      -5.2453      2.00000
    203      -5.0851      2.00000
    204      -5.0783      2.00000
    205      -4.9957      2.00000
    206      -4.9765      2.00000
    207      -4.9546      2.00000
    208      -4.9338      2.00000
    209      -4.8817      2.00000
    210      -4.8022      2.00000
    211      -4.7878      2.00000
    212      -4.7452      2.00000
    213      -4.6976      2.00000
    214      -4.6773      2.00000
    215      -4.6641      2.00000
    216      -4.6005      2.00000
    217      -4.5330      2.00000
    218      -3.7041      2.00000
    219      -3.4725      2.00000
    220      -3.3764      2.00000
    221      -3.2540      2.00000
    222      -3.2056      2.00000
    223      -3.1529      2.00000
    224      -3.1334      2.00000
    225      -3.1100      2.00000
    226      -3.0918      2.00000
    227      -3.0590      2.00000
    228      -3.0142      2.00000
    229      -3.0025      2.00000
    230      -2.9605      2.00000
    231      -2.9572      2.00000
    232      -2.9503      2.00000
    233      -2.9353      2.00000
    234      -2.8983      2.00000
    235      -2.8560      2.00000
    236      -2.8329      2.00000
    237      -2.7908      2.00000
    238      -2.7725      2.00000
    239      -2.7680      2.00000
    240      -2.7361      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7011      2.00000
    244      -2.6954      2.00000
    245      -2.6901      2.00000
    246      -2.6677      2.00000
    247      -2.6418      2.00000
    248      -2.6310      2.00000
    249      -2.6227      2.00000
    250      -2.5886      2.00000
    251      -2.5809      2.00000
    252      -2.5781      2.00000
    253      -2.5652      2.00000
    254      -2.5318      2.00000
    255      -2.5108      2.00000
    256      -2.4900      2.00000
    257      -2.4793      2.00000
    258      -2.4435      2.00000
    259      -2.4178      2.00000
    260      -2.3920      2.00000
    261      -2.3882      2.00000
    262      -2.3741      2.00000
    263      -2.3416      2.00000
    264      -2.3325      2.00000
    265      -2.2939      2.00000
    266      -2.2858      2.00000
    267      -2.2507      2.00000
    268      -2.2158      2.00000
    269      -2.2002      2.00000
    270      -2.1859      2.00000
    271      -2.1747      2.00000
    272      -2.1481      2.00000
    273      -2.1211      2.00000
    274      -2.0793      2.00000
    275      -2.0226      2.00000
    276      -1.9456      2.00000
    277      -1.6218      2.00000
    278      -1.4810      2.00000
    279      -1.2254      2.00000
    280      -1.1517      2.00000
    281      -1.0901      2.00000
    282      -1.0345      2.00000
    283      -1.0031      2.00000
    284      -0.9888      2.00000
    285      -0.9586      2.00000
    286      -0.8690      2.00000
    287      -0.8507      2.00000
    288      -0.8373      2.00000
    289      -0.8093      2.00000
    290      -0.7848      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7335      2.00000
    294      -0.7209      2.00000
    295      -0.6906      2.00000
    296      -0.6824      2.00000
    297      -0.6764      2.00000
    298      -0.6364      2.00000
    299      -0.6215      2.00000
    300      -0.6074      2.00000
    301      -0.5840      2.00000
    302      -0.5590      2.00000
    303      -0.5511      2.00000
    304      -0.5437      2.00000
    305      -0.5323      2.00000
    306      -0.4893      2.00000
    307      -0.4635      2.00000
    308      -0.4573      2.00000
    309      -0.4469      2.00000
    310      -0.4271      2.00000
    311      -0.4076      2.00000
    312      -0.3806      2.00000
    313      -0.3693      2.00000
    314      -0.3629      2.00000
    315      -0.3449      2.00000
    316      -0.3344      2.00000
    317      -0.3074      2.00000
    318      -0.3017      2.00000
    319      -0.2890      2.00000
    320      -0.2826      2.00000
    321      -0.2619      2.00000
    322      -0.2345      2.00000
    323      -0.2318      2.00000
    324      -0.2239      2.00000
    325      -0.2173      2.00000
    326      -0.1945      2.00000
    327      -0.1815      2.00000
    328      -0.1653      2.00000
    329      -0.1589      2.00000
    330      -0.1322      2.00000
    331      -0.1192      2.00000
    332      -0.1179      2.00000
    333      -0.0872      2.00000
    334      -0.0756      2.00000
    335      -0.0525      2.00000
    336      -0.0264      2.00000
    337      -0.0009      2.00000
    338       0.0085      2.00000
    339       0.0311      2.00000
    340       0.0418      2.00000
    341       0.0594      2.00000
    342       0.0751      2.00000
    343       0.0844      2.00000
    344       0.1237      2.00000
    345       0.1520      2.00000
    346       0.1758      2.00000
    347       0.2025      2.00000
    348       0.2119      2.00000
    349       0.2263      2.00000
    350       0.2334      2.00000
    351       0.2567      2.00000
    352       0.2786      2.00000
    353       0.3017      2.00000
    354       0.3297      2.00000
    355       0.3450      2.00000
    356       0.3775      2.00000
    357       0.4101      2.00000
    358       0.4234      2.00000
    359       0.4599      2.00000
    360       0.4748      2.00000
    361       0.4911      2.00000
    362       0.5310      2.00000
    363       0.5475      2.00000
    364       0.5576      2.00000
    365       0.6511      2.00000
    366       0.6704      2.00000
    367       0.6813      2.00000
    368       0.7039      2.00000
    369       0.7218      2.00000
    370       0.7565      2.00000
    371       0.8349      2.00000
    372       0.8577      2.00000
    373       0.9064      2.00000
    374       0.9223      2.00000
    375       0.9747      2.00000
    376       1.0069      2.00000
    377       1.0127      2.00000
    378       1.0480      2.00000
    379       1.0540      2.00000
    380       1.0917      2.00000
    381       1.1067      2.00000
    382       1.1144      2.00000
    383       1.1561      2.00000
    384       1.1648      2.00000
    385       1.1909      2.00000
    386       1.1999      2.00000
    387       1.2200      2.00000
    388       1.2345      2.00000
    389       1.2519      2.00000
    390       1.2660      2.00000
    391       1.2727      2.00000
    392       1.2873      2.00000
    393       1.2920      2.00000
    394       1.3183      2.00000
    395       1.3378      2.00000
    396       1.3463      2.00000
    397       1.3682      2.00000
    398       1.3731      2.00000
    399       1.3973      2.00000
    400       1.4023      2.00000
    401       1.4134      2.00000
    402       1.4320      2.00000
    403       1.4416      2.00000
    404       1.4698      2.00000
    405       1.4749      2.00000
    406       1.4832      2.00000
    407       1.4981      2.00000
    408       1.5093      2.00000
    409       1.5126      2.00000
    410       1.5429      2.00000
    411       1.5522      2.00000
    412       1.5697      2.00000
    413       1.6005      2.00000
    414       1.6139      2.00000
    415       1.6151      2.00000
    416       1.6261      2.00000
    417       1.6502      2.00000
    418       1.6528      2.00000
    419       1.6929      2.00000
    420       1.6996      2.00000
    421       1.7152      2.00000
    422       1.7466      2.00000
    423       1.7658      2.00000
    424       1.7874      2.00000
    425       1.8023      2.00000
    426       1.8238      2.00000
    427       1.8296      2.00000
    428       1.8786      2.00000
    429       1.9336      2.00000
    430       1.9694      2.00000
    431       1.9916      2.00000
    432       2.0459      2.00000
    433       7.2576      0.00000
    434       7.9475      0.00000
    435       8.0143      0.00000
    436       8.0701      0.00000
    437       8.0809      0.00000
    438       8.1603      0.00000
    439       8.2379      0.00000
    440       8.3491      0.00000
    441       8.4081      0.00000
    442       8.4380      0.00000
    443       8.4773      0.00000
    444       8.5098      0.00000
    445       8.5729      0.00000
    446       8.5940      0.00000
    447       8.6096      0.00000
    448       8.6277      0.00000
    449       8.6641      0.00000
    450       8.6694      0.00000
    451       8.7165      0.00000
    452       8.7423      0.00000
    453       8.7666      0.00000
    454       8.8019      0.00000
    455       8.8144      0.00000
    456       8.8290      0.00000
    457       8.8630      0.00000
    458       8.8842      0.00000
    459       8.9057      0.00000
    460       8.9149      0.00000
    461       8.9504      0.00000
    462       8.9793      0.00000
    463       8.9966      0.00000
    464       9.0053      0.00000
    465       9.0331      0.00000
    466       9.0435      0.00000
    467       9.0713      0.00000
    468       9.0894      0.00000
    469       9.1112      0.00000
    470       9.1262      0.00000
    471       9.1473      0.00000
    472       9.1657      0.00000
    473       9.1766      0.00000
    474       9.2035      0.00000
    475       9.2203      0.00000
    476       9.2298      0.00000
    477       9.2383      0.00000
    478       9.2561      0.00000
    479       9.2604      0.00000
    480       9.2717      0.00000
    481       9.3009      0.00000
    482       9.3139      0.00000
    483       9.3322      0.00000
    484       9.3386      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3982      0.00000
    488       9.4032      0.00000
    489       9.4155      0.00000
    490       9.4220      0.00000
    491       9.4372      0.00000
    492       9.4414      0.00000
    493       9.4635      0.00000
    494       9.4812      0.00000
    495       9.4948      0.00000
    496       9.5101      0.00000
    497       9.5286      0.00000
    498       9.5343      0.00000
    499       9.5526      0.00000
    500       9.5652      0.00000
    501       9.5733      0.00000
    502       9.6023      0.00000
    503       9.6091      0.00000
    504       9.6142      0.00000
    505       9.6245      0.00000
    506       9.6385      0.00000
    507       9.6439      0.00000
    508       9.6596      0.00000
    509       9.6788      0.00000
    510       9.6862      0.00000
    511       9.7075      0.00000
    512       9.7120      0.00000
    513       9.7133      0.00000
    514       9.7322      0.00000
    515       9.7663      0.00000
    516       9.7812      0.00000
    517       9.8058      0.00000
    518       9.8216      0.00000
    519       9.8426      0.00000
    520       9.8507      0.00000
    521       9.8569      0.00000
    522       9.8816      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4139      2.00000
      2     -36.2904      2.00000
      3     -36.2125      2.00000
      4     -36.1530      2.00000
      5     -36.1500      2.00000
      6     -36.1480      2.00000
      7     -36.0942      2.00000
      8     -35.9539      2.00000
      9     -35.8940      2.00000
     10     -35.8897      2.00000
     11     -35.8585      2.00000
     12     -35.8269      2.00000
     13     -35.7697      2.00000
     14     -35.7594      2.00000
     15     -35.7467      2.00000
     16     -35.7377      2.00000
     17     -35.7257      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6844      2.00000
     21     -35.6500      2.00000
     22     -35.5389      2.00000
     23     -35.5379      2.00000
     24     -35.5272      2.00000
     25     -35.5142      2.00000
     26     -35.5026      2.00000
     27     -35.4957      2.00000
     28     -35.4347      2.00000
     29     -35.4316      2.00000
     30     -35.4212      2.00000
     31     -18.8154      2.00000
     32     -18.6501      2.00000
     33     -18.6005      2.00000
     34     -18.3726      2.00000
     35     -18.3526      2.00000
     36     -18.3223      2.00000
     37     -18.3077      2.00000
     38     -18.2613      2.00000
     39     -18.2270      2.00000
     40     -18.2064      2.00000
     41     -18.1146      2.00000
     42     -18.1032      2.00000
     43     -18.0377      2.00000
     44     -18.0302      2.00000
     45     -18.0168      2.00000
     46     -17.9942      2.00000
     47     -17.9833      2.00000
     48     -17.9126      2.00000
     49     -17.8501      2.00000
     50     -17.6531      2.00000
     51     -17.6286      2.00000
     52     -17.5709      2.00000
     53     -17.5238      2.00000
     54     -17.4875      2.00000
     55     -17.4685      2.00000
     56     -17.4306      2.00000
     57     -17.4182      2.00000
     58     -17.3933      2.00000
     59     -17.3537      2.00000
     60     -17.3286      2.00000
     61     -17.3105      2.00000
     62     -17.2996      2.00000
     63     -17.2668      2.00000
     64     -17.2217      2.00000
     65     -17.2167      2.00000
     66     -17.2110      2.00000
     67     -17.2047      2.00000
     68     -17.1922      2.00000
     69     -17.1824      2.00000
     70     -17.1687      2.00000
     71     -17.1623      2.00000
     72     -17.1320      2.00000
     73     -17.1211      2.00000
     74     -17.1004      2.00000
     75     -17.0778      2.00000
     76     -17.0722      2.00000
     77     -17.0568      2.00000
     78     -17.0459      2.00000
     79     -17.0392      2.00000
     80     -17.0270      2.00000
     81     -17.0148      2.00000
     82     -17.0081      2.00000
     83     -17.0005      2.00000
     84     -16.9854      2.00000
     85     -16.9751      2.00000
     86     -16.9699      2.00000
     87     -16.9656      2.00000
     88     -16.9604      2.00000
     89     -16.9530      2.00000
     90     -16.9376      2.00000
     91     -16.9191      2.00000
     92     -16.9121      2.00000
     93     -16.8949      2.00000
     94     -16.8857      2.00000
     95     -16.8783      2.00000
     96     -16.8655      2.00000
     97     -16.8553      2.00000
     98     -16.8446      2.00000
     99     -16.8432      2.00000
    100     -16.8257      2.00000
    101     -16.8213      2.00000
    102     -16.8129      2.00000
    103     -16.7911      2.00000
    104     -16.7898      2.00000
    105     -16.7838      2.00000
    106     -16.7759      2.00000
    107     -16.7670      2.00000
    108     -16.7544      2.00000
    109     -16.7472      2.00000
    110     -16.7379      2.00000
    111     -16.7355      2.00000
    112     -16.7215      2.00000
    113     -16.7084      2.00000
    114     -16.6960      2.00000
    115     -16.6942      2.00000
    116     -16.6885      2.00000
    117     -16.6797      2.00000
    118     -16.6586      2.00000
    119     -16.6448      2.00000
    120     -16.6345      2.00000
    121     -16.6267      2.00000
    122     -16.6138      2.00000
    123     -16.5936      2.00000
    124     -16.5932      2.00000
    125     -16.5766      2.00000
    126     -16.5689      2.00000
    127     -16.5645      2.00000
    128     -16.5530      2.00000
    129     -16.5469      2.00000
    130     -16.5365      2.00000
    131     -16.5277      2.00000
    132     -16.4901      2.00000
    133     -16.4645      2.00000
    134     -16.4341      2.00000
    135     -16.4299      2.00000
    136     -16.3994      2.00000
    137     -16.3958      2.00000
    138     -16.3611      2.00000
    139     -16.3353      2.00000
    140     -15.8670      2.00000
    141     -15.7582      2.00000
    142     -15.7272      2.00000
    143     -15.6889      2.00000
    144     -15.5982      2.00000
    145     -15.5586      2.00000
    146     -15.5341      2.00000
    147     -15.4942      2.00000
    148     -15.4418      2.00000
    149     -15.4073      2.00000
    150     -15.3934      2.00000
    151     -15.3821      2.00000
    152     -15.3733      2.00000
    153     -15.3495      2.00000
    154     -15.3297      2.00000
    155     -15.3162      2.00000
    156     -15.2856      2.00000
    157     -15.2689      2.00000
    158     -15.2384      2.00000
    159     -15.2210      2.00000
    160     -15.2142      2.00000
    161     -15.1993      2.00000
    162     -15.1950      2.00000
    163     -15.1839      2.00000
    164     -15.1788      2.00000
    165     -15.1738      2.00000
    166     -15.1631      2.00000
    167     -15.1555      2.00000
    168     -15.1353      2.00000
    169     -15.1093      2.00000
    170     -15.0951      2.00000
    171     -15.0762      2.00000
    172     -15.0691      2.00000
    173     -15.0477      2.00000
    174     -15.0401      2.00000
    175     -15.0272      2.00000
    176     -15.0043      2.00000
    177     -14.9982      2.00000
    178     -14.9895      2.00000
    179     -14.9757      2.00000
    180     -14.9596      2.00000
    181     -14.9333      2.00000
    182     -14.9225      2.00000
    183     -14.9120      2.00000
    184     -14.8914      2.00000
    185     -14.8877      2.00000
    186     -14.8657      2.00000
    187     -14.8552      2.00000
    188     -14.8403      2.00000
    189     -14.8311      2.00000
    190     -14.8206      2.00000
    191     -14.7899      2.00000
    192     -14.7645      2.00000
    193     -14.7567      2.00000
    194     -14.7405      2.00000
    195     -14.7247      2.00000
    196     -14.5578      2.00000
    197     -14.5275      2.00000
    198     -14.4513      2.00000
    199      -6.5215      2.00000
    200      -5.4206      2.00000
    201      -5.3065      2.00000
    202      -5.2840      2.00000
    203      -5.0868      2.00000
    204      -5.0719      2.00000
    205      -4.9884      2.00000
    206      -4.9640      2.00000
    207      -4.9585      2.00000
    208      -4.9381      2.00000
    209      -4.8809      2.00000
    210      -4.7984      2.00000
    211      -4.7887      2.00000
    212      -4.7484      2.00000
    213      -4.7039      2.00000
    214      -4.6743      2.00000
    215      -4.6629      2.00000
    216      -4.6005      2.00000
    217      -4.5338      2.00000
    218      -3.6537      2.00000
    219      -3.4750      2.00000
    220      -3.3993      2.00000
    221      -3.2729      2.00000
    222      -3.2472      2.00000
    223      -3.1931      2.00000
    224      -3.1380      2.00000
    225      -3.0885      2.00000
    226      -3.0633      2.00000
    227      -3.0480      2.00000
    228      -3.0060      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9651      2.00000
    232      -2.9556      2.00000
    233      -2.9193      2.00000
    234      -2.9099      2.00000
    235      -2.8599      2.00000
    236      -2.8251      2.00000
    237      -2.7972      2.00000
    238      -2.7891      2.00000
    239      -2.7641      2.00000
    240      -2.7351      2.00000
    241      -2.7272      2.00000
    242      -2.7196      2.00000
    243      -2.7095      2.00000
    244      -2.6977      2.00000
    245      -2.6896      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6208      2.00000
    249      -2.6148      2.00000
    250      -2.5867      2.00000
    251      -2.5709      2.00000
    252      -2.5673      2.00000
    253      -2.5523      2.00000
    254      -2.5359      2.00000
    255      -2.5102      2.00000
    256      -2.4910      2.00000
    257      -2.4758      2.00000
    258      -2.4446      2.00000
    259      -2.4192      2.00000
    260      -2.3905      2.00000
    261      -2.3838      2.00000
    262      -2.3717      2.00000
    263      -2.3434      2.00000
    264      -2.3276      2.00000
    265      -2.3066      2.00000
    266      -2.2790      2.00000
    267      -2.2515      2.00000
    268      -2.2173      2.00000
    269      -2.1961      2.00000
    270      -2.1859      2.00000
    271      -2.1752      2.00000
    272      -2.1434      2.00000
    273      -2.1220      2.00000
    274      -2.0822      2.00000
    275      -2.0194      2.00000
    276      -1.9474      2.00000
    277      -1.6217      2.00000
    278      -1.4406      2.00000
    279      -1.2247      2.00000
    280      -1.1632      2.00000
    281      -1.0981      2.00000
    282      -1.0646      2.00000
    283      -0.9999      2.00000
    284      -0.9862      2.00000
    285      -0.9605      2.00000
    286      -0.8735      2.00000
    287      -0.8528      2.00000
    288      -0.8429      2.00000
    289      -0.8028      2.00000
    290      -0.7892      2.00000
    291      -0.7681      2.00000
    292      -0.7455      2.00000
    293      -0.7397      2.00000
    294      -0.7243      2.00000
    295      -0.6893      2.00000
    296      -0.6741      2.00000
    297      -0.6589      2.00000
    298      -0.6412      2.00000
    299      -0.6328      2.00000
    300      -0.6203      2.00000
    301      -0.6004      2.00000
    302      -0.5602      2.00000
    303      -0.5480      2.00000
    304      -0.5439      2.00000
    305      -0.5392      2.00000
    306      -0.4926      2.00000
    307      -0.4769      2.00000
    308      -0.4502      2.00000
    309      -0.4480      2.00000
    310      -0.4215      2.00000
    311      -0.3910      2.00000
    312      -0.3835      2.00000
    313      -0.3792      2.00000
    314      -0.3634      2.00000
    315      -0.3406      2.00000
    316      -0.3234      2.00000
    317      -0.3075      2.00000
    318      -0.3015      2.00000
    319      -0.2851      2.00000
    320      -0.2798      2.00000
    321      -0.2691      2.00000
    322      -0.2408      2.00000
    323      -0.2370      2.00000
    324      -0.2263      2.00000
    325      -0.2151      2.00000
    326      -0.2035      2.00000
    327      -0.1814      2.00000
    328      -0.1580      2.00000
    329      -0.1528      2.00000
    330      -0.1406      2.00000
    331      -0.1205      2.00000
    332      -0.1141      2.00000
    333      -0.0831      2.00000
    334      -0.0683      2.00000
    335      -0.0429      2.00000
    336      -0.0159      2.00000
    337      -0.0075      2.00000
    338       0.0129      2.00000
    339       0.0201      2.00000
    340       0.0515      2.00000
    341       0.0641      2.00000
    342       0.0737      2.00000
    343       0.0788      2.00000
    344       0.1364      2.00000
    345       0.1538      2.00000
    346       0.1611      2.00000
    347       0.2029      2.00000
    348       0.2061      2.00000
    349       0.2289      2.00000
    350       0.2438      2.00000
    351       0.2539      2.00000
    352       0.2785      2.00000
    353       0.3026      2.00000
    354       0.3354      2.00000
    355       0.3423      2.00000
    356       0.3837      2.00000
    357       0.4030      2.00000
    358       0.4303      2.00000
    359       0.4504      2.00000
    360       0.4793      2.00000
    361       0.4915      2.00000
    362       0.5197      2.00000
    363       0.5512      2.00000
    364       0.5600      2.00000
    365       0.6543      2.00000
    366       0.6802      2.00000
    367       0.6985      2.00000
    368       0.7104      2.00000
    369       0.7256      2.00000
    370       0.7504      2.00000
    371       0.8274      2.00000
    372       0.8647      2.00000
    373       0.9069      2.00000
    374       0.9526      2.00000
    375       0.9547      2.00000
    376       0.9973      2.00000
    377       1.0087      2.00000
    378       1.0424      2.00000
    379       1.0581      2.00000
    380       1.0885      2.00000
    381       1.1022      2.00000
    382       1.1302      2.00000
    383       1.1389      2.00000
    384       1.1499      2.00000
    385       1.1799      2.00000
    386       1.2162      2.00000
    387       1.2170      2.00000
    388       1.2433      2.00000
    389       1.2468      2.00000
    390       1.2602      2.00000
    391       1.2645      2.00000
    392       1.2888      2.00000
    393       1.3043      2.00000
    394       1.3258      2.00000
    395       1.3342      2.00000
    396       1.3472      2.00000
    397       1.3723      2.00000
    398       1.3769      2.00000
    399       1.3853      2.00000
    400       1.4146      2.00000
    401       1.4184      2.00000
    402       1.4335      2.00000
    403       1.4450      2.00000
    404       1.4533      2.00000
    405       1.4697      2.00000
    406       1.4847      2.00000
    407       1.4967      2.00000
    408       1.5084      2.00000
    409       1.5203      2.00000
    410       1.5355      2.00000
    411       1.5551      2.00000
    412       1.5796      2.00000
    413       1.5923      2.00000
    414       1.6046      2.00000
    415       1.6222      2.00000
    416       1.6256      2.00000
    417       1.6481      2.00000
    418       1.6616      2.00000
    419       1.6870      2.00000
    420       1.7036      2.00000
    421       1.7201      2.00000
    422       1.7475      2.00000
    423       1.7633      2.00000
    424       1.7886      2.00000
    425       1.8037      2.00000
    426       1.8233      2.00000
    427       1.8327      2.00000
    428       1.8761      2.00000
    429       1.9342      2.00000
    430       1.9695      2.00000
    431       1.9890      2.00000
    432       2.0459      2.00000
    433       7.2651      0.00000
    434       7.8710      0.00000
    435       8.0188      0.00000
    436       8.0841      0.00000
    437       8.1103      0.00000
    438       8.1518      0.00000
    439       8.2938      0.00000
    440       8.3754      0.00000
    441       8.3907      0.00000
    442       8.4395      0.00000
    443       8.4632      0.00000
    444       8.5076      0.00000
    445       8.5359      0.00000
    446       8.5777      0.00000
    447       8.6315      0.00000
    448       8.6436      0.00000
    449       8.6818      0.00000
    450       8.7104      0.00000
    451       8.7398      0.00000
    452       8.7477      0.00000
    453       8.7574      0.00000
    454       8.7743      0.00000
    455       8.8203      0.00000
    456       8.8385      0.00000
    457       8.8683      0.00000
    458       8.8864      0.00000
    459       8.9156      0.00000
    460       8.9196      0.00000
    461       8.9394      0.00000
    462       8.9500      0.00000
    463       8.9890      0.00000
    464       9.0107      0.00000
    465       9.0348      0.00000
    466       9.0368      0.00000
    467       9.0587      0.00000
    468       9.0852      0.00000
    469       9.1081      0.00000
    470       9.1286      0.00000
    471       9.1406      0.00000
    472       9.1454      0.00000
    473       9.1626      0.00000
    474       9.1870      0.00000
    475       9.1966      0.00000
    476       9.2169      0.00000
    477       9.2315      0.00000
    478       9.2527      0.00000
    479       9.2741      0.00000
    480       9.2876      0.00000
    481       9.2982      0.00000
    482       9.3041      0.00000
    483       9.3258      0.00000
    484       9.3413      0.00000
    485       9.3555      0.00000
    486       9.3673      0.00000
    487       9.3822      0.00000
    488       9.3856      0.00000
    489       9.4030      0.00000
    490       9.4207      0.00000
    491       9.4364      0.00000
    492       9.4447      0.00000
    493       9.4690      0.00000
    494       9.4971      0.00000
    495       9.5043      0.00000
    496       9.5225      0.00000
    497       9.5278      0.00000
    498       9.5529      0.00000
    499       9.5555      0.00000
    500       9.5620      0.00000
    501       9.5749      0.00000
    502       9.5894      0.00000
    503       9.5968      0.00000
    504       9.6168      0.00000
    505       9.6250      0.00000
    506       9.6333      0.00000
    507       9.6383      0.00000
    508       9.6500      0.00000
    509       9.6699      0.00000
    510       9.6920      0.00000
    511       9.6935      0.00000
    512       9.7178      0.00000
    513       9.7252      0.00000
    514       9.7423      0.00000
    515       9.7586      0.00000
    516       9.7762      0.00000
    517       9.8155      0.00000
    518       9.8251      0.00000
    519       9.8426      0.00000
    520       9.8577      0.00000
    521       9.8629      0.00000
    522       9.8826      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4139      2.00000
      2     -36.2904      2.00000
      3     -36.2125      2.00000
      4     -36.1530      2.00000
      5     -36.1501      2.00000
      6     -36.1480      2.00000
      7     -36.0942      2.00000
      8     -35.9539      2.00000
      9     -35.8940      2.00000
     10     -35.8897      2.00000
     11     -35.8585      2.00000
     12     -35.8269      2.00000
     13     -35.7697      2.00000
     14     -35.7594      2.00000
     15     -35.7467      2.00000
     16     -35.7377      2.00000
     17     -35.7257      2.00000
     18     -35.7211      2.00000
     19     -35.6918      2.00000
     20     -35.6844      2.00000
     21     -35.6500      2.00000
     22     -35.5389      2.00000
     23     -35.5379      2.00000
     24     -35.5272      2.00000
     25     -35.5142      2.00000
     26     -35.5026      2.00000
     27     -35.4957      2.00000
     28     -35.4347      2.00000
     29     -35.4316      2.00000
     30     -35.4212      2.00000
     31     -18.7910      2.00000
     32     -18.6551      2.00000
     33     -18.6152      2.00000
     34     -18.3777      2.00000
     35     -18.3605      2.00000
     36     -18.3313      2.00000
     37     -18.2946      2.00000
     38     -18.2689      2.00000
     39     -18.2388      2.00000
     40     -18.2052      2.00000
     41     -18.1116      2.00000
     42     -18.1015      2.00000
     43     -18.0422      2.00000
     44     -18.0373      2.00000
     45     -18.0171      2.00000
     46     -17.9943      2.00000
     47     -17.9772      2.00000
     48     -17.9083      2.00000
     49     -17.8511      2.00000
     50     -17.6683      2.00000
     51     -17.5791      2.00000
     52     -17.5499      2.00000
     53     -17.5287      2.00000
     54     -17.5220      2.00000
     55     -17.4817      2.00000
     56     -17.4115      2.00000
     57     -17.3911      2.00000
     58     -17.3726      2.00000
     59     -17.3474      2.00000
     60     -17.3295      2.00000
     61     -17.3141      2.00000
     62     -17.3118      2.00000
     63     -17.2866      2.00000
     64     -17.2385      2.00000
     65     -17.2137      2.00000
     66     -17.2119      2.00000
     67     -17.2049      2.00000
     68     -17.1909      2.00000
     69     -17.1737      2.00000
     70     -17.1730      2.00000
     71     -17.1597      2.00000
     72     -17.1375      2.00000
     73     -17.1256      2.00000
     74     -17.1109      2.00000
     75     -17.0865      2.00000
     76     -17.0723      2.00000
     77     -17.0651      2.00000
     78     -17.0420      2.00000
     79     -17.0370      2.00000
     80     -17.0223      2.00000
     81     -17.0154      2.00000
     82     -17.0102      2.00000
     83     -16.9982      2.00000
     84     -16.9827      2.00000
     85     -16.9714      2.00000
     86     -16.9656      2.00000
     87     -16.9548      2.00000
     88     -16.9541      2.00000
     89     -16.9460      2.00000
     90     -16.9282      2.00000
     91     -16.9246      2.00000
     92     -16.9162      2.00000
     93     -16.9049      2.00000
     94     -16.8943      2.00000
     95     -16.8848      2.00000
     96     -16.8656      2.00000
     97     -16.8607      2.00000
     98     -16.8480      2.00000
     99     -16.8348      2.00000
    100     -16.8294      2.00000
    101     -16.8221      2.00000
    102     -16.8043      2.00000
    103     -16.7936      2.00000
    104     -16.7870      2.00000
    105     -16.7807      2.00000
    106     -16.7748      2.00000
    107     -16.7695      2.00000
    108     -16.7633      2.00000
    109     -16.7420      2.00000
    110     -16.7333      2.00000
    111     -16.7274      2.00000
    112     -16.7169      2.00000
    113     -16.7076      2.00000
    114     -16.6985      2.00000
    115     -16.6973      2.00000
    116     -16.6780      2.00000
    117     -16.6754      2.00000
    118     -16.6687      2.00000
    119     -16.6496      2.00000
    120     -16.6394      2.00000
    121     -16.6230      2.00000
    122     -16.6152      2.00000
    123     -16.5957      2.00000
    124     -16.5911      2.00000
    125     -16.5834      2.00000
    126     -16.5698      2.00000
    127     -16.5646      2.00000
    128     -16.5495      2.00000
    129     -16.5444      2.00000
    130     -16.5394      2.00000
    131     -16.5314      2.00000
    132     -16.4823      2.00000
    133     -16.4672      2.00000
    134     -16.4307      2.00000
    135     -16.4279      2.00000
    136     -16.4001      2.00000
    137     -16.3989      2.00000
    138     -16.3632      2.00000
    139     -16.3342      2.00000
    140     -15.8892      2.00000
    141     -15.7428      2.00000
    142     -15.7227      2.00000
    143     -15.6800      2.00000
    144     -15.5899      2.00000
    145     -15.5585      2.00000
    146     -15.5506      2.00000
    147     -15.4732      2.00000
    148     -15.4578      2.00000
    149     -15.4121      2.00000
    150     -15.4083      2.00000
    151     -15.3683      2.00000
    152     -15.3622      2.00000
    153     -15.3438      2.00000
    154     -15.3338      2.00000
    155     -15.3199      2.00000
    156     -15.2918      2.00000
    157     -15.2732      2.00000
    158     -15.2410      2.00000
    159     -15.2180      2.00000
    160     -15.2067      2.00000
    161     -15.2008      2.00000
    162     -15.1950      2.00000
    163     -15.1883      2.00000
    164     -15.1753      2.00000
    165     -15.1714      2.00000
    166     -15.1646      2.00000
    167     -15.1619      2.00000
    168     -15.1329      2.00000
    169     -15.1116      2.00000
    170     -15.0925      2.00000
    171     -15.0831      2.00000
    172     -15.0691      2.00000
    173     -15.0477      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0072      2.00000
    177     -14.9972      2.00000
    178     -14.9830      2.00000
    179     -14.9770      2.00000
    180     -14.9576      2.00000
    181     -14.9346      2.00000
    182     -14.9218      2.00000
    183     -14.9130      2.00000
    184     -14.8899      2.00000
    185     -14.8861      2.00000
    186     -14.8645      2.00000
    187     -14.8569      2.00000
    188     -14.8465      2.00000
    189     -14.8274      2.00000
    190     -14.8208      2.00000
    191     -14.7899      2.00000
    192     -14.7662      2.00000
    193     -14.7557      2.00000
    194     -14.7423      2.00000
    195     -14.7246      2.00000
    196     -14.5571      2.00000
    197     -14.5269      2.00000
    198     -14.4518      2.00000
    199      -6.5163      2.00000
    200      -5.4327      2.00000
    201      -5.3305      2.00000
    202      -5.2415      2.00000
    203      -5.0828      2.00000
    204      -5.0789      2.00000
    205      -4.9864      2.00000
    206      -4.9737      2.00000
    207      -4.9660      2.00000
    208      -4.9331      2.00000
    209      -4.8781      2.00000
    210      -4.7988      2.00000
    211      -4.7919      2.00000
    212      -4.7471      2.00000
    213      -4.7059      2.00000
    214      -4.6732      2.00000
    215      -4.6603      2.00000
    216      -4.5999      2.00000
    217      -4.5344      2.00000
    218      -3.6506      2.00000
    219      -3.4349      2.00000
    220      -3.3947      2.00000
    221      -3.2729      2.00000
    222      -3.2390      2.00000
    223      -3.1617      2.00000
    224      -3.1062      2.00000
    225      -3.1019      2.00000
    226      -3.0809      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9950      2.00000
    230      -2.9780      2.00000
    231      -2.9567      2.00000
    232      -2.9237      2.00000
    233      -2.9162      2.00000
    234      -2.9028      2.00000
    235      -2.8673      2.00000
    236      -2.8274      2.00000
    237      -2.8136      2.00000
    238      -2.7811      2.00000
    239      -2.7606      2.00000
    240      -2.7462      2.00000
    241      -2.7444      2.00000
    242      -2.7218      2.00000
    243      -2.7134      2.00000
    244      -2.7054      2.00000
    245      -2.6943      2.00000
    246      -2.6686      2.00000
    247      -2.6604      2.00000
    248      -2.6303      2.00000
    249      -2.6139      2.00000
    250      -2.5918      2.00000
    251      -2.5809      2.00000
    252      -2.5625      2.00000
    253      -2.5560      2.00000
    254      -2.5506      2.00000
    255      -2.5113      2.00000
    256      -2.4880      2.00000
    257      -2.4773      2.00000
    258      -2.4403      2.00000
    259      -2.4162      2.00000
    260      -2.3989      2.00000
    261      -2.3849      2.00000
    262      -2.3745      2.00000
    263      -2.3389      2.00000
    264      -2.3364      2.00000
    265      -2.2973      2.00000
    266      -2.2828      2.00000
    267      -2.2520      2.00000
    268      -2.2207      2.00000
    269      -2.2023      2.00000
    270      -2.1831      2.00000
    271      -2.1810      2.00000
    272      -2.1467      2.00000
    273      -2.1185      2.00000
    274      -2.0790      2.00000
    275      -2.0172      2.00000
    276      -1.9464      2.00000
    277      -1.6226      2.00000
    278      -1.5110      2.00000
    279      -1.2285      2.00000
    280      -1.1328      2.00000
    281      -1.0920      2.00000
    282      -1.0382      2.00000
    283      -0.9776      2.00000
    284      -0.9654      2.00000
    285      -0.9541      2.00000
    286      -0.9096      2.00000
    287      -0.8699      2.00000
    288      -0.8237      2.00000
    289      -0.8026      2.00000
    290      -0.7885      2.00000
    291      -0.7661      2.00000
    292      -0.7603      2.00000
    293      -0.7222      2.00000
    294      -0.7134      2.00000
    295      -0.6933      2.00000
    296      -0.6816      2.00000
    297      -0.6745      2.00000
    298      -0.6494      2.00000
    299      -0.6291      2.00000
    300      -0.6243      2.00000
    301      -0.6098      2.00000
    302      -0.5565      2.00000
    303      -0.5508      2.00000
    304      -0.5343      2.00000
    305      -0.5198      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4589      2.00000
    309      -0.4481      2.00000
    310      -0.4244      2.00000
    311      -0.3821      2.00000
    312      -0.3804      2.00000
    313      -0.3766      2.00000
    314      -0.3597      2.00000
    315      -0.3486      2.00000
    316      -0.3219      2.00000
    317      -0.3108      2.00000
    318      -0.2967      2.00000
    319      -0.2876      2.00000
    320      -0.2764      2.00000
    321      -0.2652      2.00000
    322      -0.2510      2.00000
    323      -0.2401      2.00000
    324      -0.2256      2.00000
    325      -0.2157      2.00000
    326      -0.2079      2.00000
    327      -0.1785      2.00000
    328      -0.1650      2.00000
    329      -0.1397      2.00000
    330      -0.1299      2.00000
    331      -0.1231      2.00000
    332      -0.1112      2.00000
    333      -0.0867      2.00000
    334      -0.0628      2.00000
    335      -0.0611      2.00000
    336      -0.0121      2.00000
    337       0.0050      2.00000
    338       0.0102      2.00000
    339       0.0266      2.00000
    340       0.0485      2.00000
    341       0.0742      2.00000
    342       0.0813      2.00000
    343       0.0863      2.00000
    344       0.1178      2.00000
    345       0.1585      2.00000
    346       0.1675      2.00000
    347       0.1996      2.00000
    348       0.2125      2.00000
    349       0.2200      2.00000
    350       0.2401      2.00000
    351       0.2531      2.00000
    352       0.2793      2.00000
    353       0.3005      2.00000
    354       0.3355      2.00000
    355       0.3466      2.00000
    356       0.3847      2.00000
    357       0.4055      2.00000
    358       0.4226      2.00000
    359       0.4556      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5276      2.00000
    363       0.5510      2.00000
    364       0.5572      2.00000
    365       0.6491      2.00000
    366       0.6528      2.00000
    367       0.6806      2.00000
    368       0.7060      2.00000
    369       0.7232      2.00000
    370       0.8087      2.00000
    371       0.8215      2.00000
    372       0.8702      2.00000
    373       0.9105      2.00000
    374       0.9196      2.00000
    375       0.9535      2.00000
    376       0.9967      2.00000
    377       1.0244      2.00000
    378       1.0461      2.00000
    379       1.0553      2.00000
    380       1.0759      2.00000
    381       1.0881      2.00000
    382       1.1061      2.00000
    383       1.1458      2.00000
    384       1.1712      2.00000
    385       1.1952      2.00000
    386       1.2071      2.00000
    387       1.2224      2.00000
    388       1.2402      2.00000
    389       1.2477      2.00000
    390       1.2558      2.00000
    391       1.2723      2.00000
    392       1.2814      2.00000
    393       1.2925      2.00000
    394       1.3259      2.00000
    395       1.3388      2.00000
    396       1.3492      2.00000
    397       1.3747      2.00000
    398       1.3917      2.00000
    399       1.3958      2.00000
    400       1.4053      2.00000
    401       1.4166      2.00000
    402       1.4293      2.00000
    403       1.4333      2.00000
    404       1.4638      2.00000
    405       1.4725      2.00000
    406       1.4808      2.00000
    407       1.5089      2.00000
    408       1.5136      2.00000
    409       1.5208      2.00000
    410       1.5340      2.00000
    411       1.5563      2.00000
    412       1.5762      2.00000
    413       1.5989      2.00000
    414       1.6092      2.00000
    415       1.6171      2.00000
    416       1.6246      2.00000
    417       1.6458      2.00000
    418       1.6672      2.00000
    419       1.6919      2.00000
    420       1.6988      2.00000
    421       1.7157      2.00000
    422       1.7389      2.00000
    423       1.7668      2.00000
    424       1.7810      2.00000
    425       1.8051      2.00000
    426       1.8229      2.00000
    427       1.8399      2.00000
    428       1.8707      2.00000
    429       1.9338      2.00000
    430       1.9686      2.00000
    431       1.9918      2.00000
    432       2.0464      2.00000
    433       7.2213      0.00000
    434       7.9379      0.00000
    435       7.9953      0.00000
    436       8.0531      0.00000
    437       8.1262      0.00000
    438       8.1388      0.00000
    439       8.2768      0.00000
    440       8.3358      0.00000
    441       8.4073      0.00000
    442       8.4692      0.00000
    443       8.4824      0.00000
    444       8.5118      0.00000
    445       8.5629      0.00000
    446       8.5971      0.00000
    447       8.6110      0.00000
    448       8.6376      0.00000
    449       8.6653      0.00000
    450       8.6972      0.00000
    451       8.7160      0.00000
    452       8.7373      0.00000
    453       8.7712      0.00000
    454       8.7952      0.00000
    455       8.8245      0.00000
    456       8.8437      0.00000
    457       8.8527      0.00000
    458       8.8772      0.00000
    459       8.8996      0.00000
    460       8.9406      0.00000
    461       8.9585      0.00000
    462       8.9710      0.00000
    463       8.9958      0.00000
    464       9.0157      0.00000
    465       9.0296      0.00000
    466       9.0452      0.00000
    467       9.0541      0.00000
    468       9.0997      0.00000
    469       9.1161      0.00000
    470       9.1410      0.00000
    471       9.1542      0.00000
    472       9.1648      0.00000
    473       9.1853      0.00000
    474       9.2003      0.00000
    475       9.2141      0.00000
    476       9.2245      0.00000
    477       9.2377      0.00000
    478       9.2422      0.00000
    479       9.2575      0.00000
    480       9.2651      0.00000
    481       9.2939      0.00000
    482       9.3133      0.00000
    483       9.3362      0.00000
    484       9.3443      0.00000
    485       9.3567      0.00000
    486       9.3673      0.00000
    487       9.3764      0.00000
    488       9.3856      0.00000
    489       9.4032      0.00000
    490       9.4092      0.00000
    491       9.4342      0.00000
    492       9.4384      0.00000
    493       9.4642      0.00000
    494       9.4777      0.00000
    495       9.4892      0.00000
    496       9.5213      0.00000
    497       9.5375      0.00000
    498       9.5522      0.00000
    499       9.5664      0.00000
    500       9.5749      0.00000
    501       9.5862      0.00000
    502       9.5980      0.00000
    503       9.6037      0.00000
    504       9.6139      0.00000
    505       9.6255      0.00000
    506       9.6492      0.00000
    507       9.6599      0.00000
    508       9.6622      0.00000
    509       9.6845      0.00000
    510       9.7000      0.00000
    511       9.7073      0.00000
    512       9.7173      0.00000
    513       9.7220      0.00000
    514       9.7398      0.00000
    515       9.7647      0.00000
    516       9.7804      0.00000
    517       9.7942      0.00000
    518       9.8072      0.00000
    519       9.8255      0.00000
    520       9.8519      0.00000
    521       9.8634      0.00000
    522       9.8746      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.024  -0.065  -0.044  -0.030   0.082   0.055
-15.018  18.308  -0.030   0.083   0.056   0.038  -0.104  -0.070
  0.024  -0.030  -8.510   0.026   0.021  10.229  -0.034  -0.028
 -0.065   0.083   0.026  -8.586  -0.054  -0.034  10.331   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.030   0.038  10.229  -0.034  -0.028 -12.143   0.046   0.037
  0.082  -0.104  -0.034  10.331   0.072   0.046 -12.279  -0.096
  0.055  -0.070  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.037  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.037   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.31: real time    1.31
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16953.31800-16751.54624-15824.59657     3.59275     2.65241   -51.74627
  Hartree  5565.48134  5666.41615  6098.11245     3.48946     3.08684   -26.57183
  E(xc)   -4054.10338 -4053.41363 -4049.05191     0.14165    -0.24023    -0.09963
  Local   -1893.16084 -2179.99891 -3463.72383    -3.61569   -10.57408    73.51561
  n-local -2183.82417 -2182.85270 -2200.14102     0.07329     1.12482    -0.90911
  augment  1164.28784  1163.48325  1164.37595    -0.25700     0.12872     0.47015
  Kinetic 15142.32109 15124.29570 15062.23869    -5.62330     2.41204     5.25769
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.41265   -49.71289   -48.88276    -2.19884    -1.40948    -0.08340
  in kB     -47.34142   -48.61290   -47.80114    -2.15018    -1.37829    -0.08155
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.368E+01 0.100E+03   -.114E+03 0.591E+01 -.127E+03   0.179E+02 -.960E+01 0.265E+02   0.624E-04 0.344E-03 0.271E-04
   0.977E+02 0.572E+01 0.984E+02   -.117E+03 0.277E+01 -.125E+03   0.197E+02 -.848E+01 0.267E+02   -.361E-04 -.213E-03 0.111E-03
   0.107E+03 0.715E+01 0.916E+02   -.125E+03 0.319E+01 -.117E+03   0.179E+02 -.103E+02 0.254E+02   0.859E-04 -.165E-03 -.638E-03
   -.891E+02 0.363E+01 -.990E+02   0.106E+03 -.149E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.299E-04 -.323E-04 0.628E-04
   -.113E+03 0.337E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.194E+02 0.885E+01 -.272E+02   -.144E-03 -.148E-03 -.562E-03
   -.906E+02 -.437E+00 -.996E+02   0.108E+03 -.102E+02 0.127E+03   -.172E+02 0.107E+02 -.274E+02   0.284E-04 0.165E-03 0.273E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.977E+00 0.200E+02 0.265E+02   0.187E-03 -.179E-04 -.486E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.962E+02 -.127E+03   -.297E+01 0.204E+02 0.273E+02   0.700E-04 -.374E-04 0.186E-03
   -.657E+02 0.894E+02 0.846E+02   0.666E+02 -.109E+03 -.110E+03   -.866E+00 0.201E+02 0.250E+02   -.411E-03 0.259E-04 -.306E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.995E+00 -.196E+02 -.266E+02   0.244E-04 -.576E-04 0.134E-03
   0.677E+02 -.893E+02 -.102E+03   -.713E+02 0.110E+03 0.130E+03   0.357E+01 -.207E+02 -.274E+02   0.430E-04 -.351E-04 -.583E-03
   0.452E+02 -.742E+02 -.101E+03   -.449E+02 0.939E+02 0.128E+03   -.272E+00 -.197E+02 -.275E+02   0.251E-03 -.859E-04 -.138E-03
   -.416E+02 -.822E+02 0.102E+03   0.583E+02 0.918E+02 -.129E+03   -.168E+02 -.965E+01 0.270E+02   -.156E-03 0.390E-04 0.296E-03
   -.366E+02 -.834E+02 0.998E+02   0.533E+02 0.929E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   0.142E-03 -.543E-04 0.171E-04
   -.439E+02 -.914E+02 0.105E+03   0.603E+02 0.991E+02 -.132E+03   -.165E+02 -.775E+01 0.267E+02   -.193E-04 0.135E-03 -.539E-03
   0.418E+02 0.703E+02 -.103E+03   -.589E+02 -.779E+02 0.130E+03   0.171E+02 0.761E+01 -.270E+02   -.909E-04 0.362E-04 0.118E-03
   0.561E+02 0.713E+02 -.963E+02   -.738E+02 -.772E+02 0.126E+03   0.177E+02 0.594E+01 -.292E+02   -.151E-03 -.772E-04 -.741E-03
   0.411E+02 0.753E+02 -.101E+03   -.583E+02 -.835E+02 0.129E+03   0.172E+02 0.820E+01 -.280E+02   -.230E-04 -.200E-03 0.273E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.363E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   -.101E-04 0.828E-04 -.910E-04
   -.996E+02 -.172E+01 0.100E+03   0.116E+03 -.777E+01 -.129E+03   -.160E+02 0.949E+01 0.288E+02   -.579E-04 -.315E-03 0.536E-04
   -.909E+02 -.205E+01 0.104E+03   0.107E+03 -.755E+01 -.130E+03   -.166E+02 0.960E+01 0.266E+02   0.117E-03 0.131E-03 0.292E-03
   0.854E+02 0.112E+01 -.102E+03   -.101E+03 0.943E+01 0.130E+03   0.159E+02 -.106E+02 -.274E+02   0.918E-04 0.133E-03 -.130E-03
   0.914E+02 0.198E+01 -.921E+02   -.106E+03 0.862E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   0.186E-03 -.343E-03 0.261E-03
   0.842E+02 0.720E+01 -.102E+03   -.100E+03 0.259E+01 0.130E+03   0.160E+02 -.979E+01 -.283E+02   0.801E-04 -.198E-03 -.785E-04
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.125E+00 -.199E+02 0.272E+02   0.243E-03 0.128E-03 -.742E-04
   0.579E+02 -.836E+02 0.997E+02   -.580E+02 0.103E+03 -.128E+03   0.582E-01 -.196E+02 0.283E+02   -.140E-03 0.645E-04 -.104E-03
   0.501E+02 -.792E+02 0.103E+03   -.498E+02 0.988E+02 -.129E+03   -.312E+00 -.196E+02 0.265E+02   -.116E-03 -.515E-04 0.216E-03
   -.444E+02 0.754E+02 -.101E+03   0.429E+02 -.948E+02 0.128E+03   0.151E+01 0.194E+02 -.272E+02   0.123E-03 -.549E-04 0.696E-04
   -.533E+02 0.815E+02 -.836E+02   0.506E+02 -.101E+03 0.109E+03   0.275E+01 0.197E+02 -.253E+02   -.219E-03 0.455E-04 -.657E-04
   -.505E+02 0.778E+02 -.990E+02   0.497E+02 -.978E+02 0.127E+03   0.858E+00 0.200E+02 -.279E+02   0.171E-04 0.531E-04 0.198E-03
   0.434E+02 0.842E+02 0.997E+02   -.604E+02 -.960E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   0.972E-04 -.245E-04 -.636E-04
   0.537E+02 0.651E+02 0.110E+03   -.691E+02 -.748E+02 -.136E+03   0.153E+02 0.970E+01 0.259E+02   0.333E-03 0.215E-03 0.310E-03
   0.478E+02 0.823E+02 0.977E+02   -.652E+02 -.931E+02 -.123E+03   0.174E+02 0.108E+02 0.256E+02   -.211E-03 0.309E-03 0.172E-03
   -.450E+02 -.767E+02 -.101E+03   0.627E+02 0.863E+02 0.127E+03   -.176E+02 -.954E+01 -.268E+02   -.164E-03 -.132E-03 -.256E-03
   -.502E+02 -.807E+02 -.103E+03   0.682E+02 0.897E+02 0.129E+03   -.181E+02 -.895E+01 -.256E+02   0.691E-04 0.507E-04 0.362E-03
   -.428E+02 -.857E+02 -.981E+02   0.603E+02 0.979E+02 0.125E+03   -.175E+02 -.122E+02 -.272E+02   0.126E-03 -.228E-03 0.364E-03
   -.637E+02 -.239E+02 -.246E+01   0.895E+02 0.431E+02 0.294E+01   -.258E+02 -.192E+02 -.479E+00   -.128E-03 -.914E-04 -.533E-04
   -.734E+02 -.265E+02 -.130E+02   0.994E+02 0.453E+02 0.146E+02   -.260E+02 -.188E+02 -.159E+01   -.109E-03 0.187E-03 0.107E-03
   -.618E+02 -.250E+02 -.139E+01   0.878E+02 0.442E+02 0.211E+01   -.260E+02 -.192E+02 -.723E+00   0.709E-04 0.156E-03 -.161E-03
   0.620E+02 0.240E+02 0.242E+01   -.877E+02 -.430E+02 -.302E+01   0.258E+02 0.190E+02 0.593E+00   -.122E-03 -.554E-04 0.972E-04
   0.743E+02 0.181E+02 0.473E+00   -.978E+02 -.401E+02 -.921E+00   0.234E+02 0.220E+02 0.447E+00   -.206E-03 0.295E-03 -.266E-03
   0.658E+02 0.227E+02 0.462E+01   -.916E+02 -.417E+02 -.488E+01   0.257E+02 0.190E+02 0.257E+00   -.670E-04 -.381E-04 0.233E-03
   0.524E+02 -.421E+02 -.189E+01   -.819E+02 0.548E+02 0.207E+01   0.295E+02 -.127E+02 -.183E+00   0.289E-04 0.142E-03 0.295E-04
   0.538E+02 -.368E+02 -.489E+01   -.833E+02 0.503E+02 0.471E+01   0.295E+02 -.134E+02 0.177E+00   0.490E-04 -.222E-04 0.295E-03
   0.507E+02 -.521E+02 -.426E+00   -.800E+02 0.649E+02 0.110E+01   0.293E+02 -.128E+02 -.671E+00   -.101E-03 -.332E-04 -.273E-03
   -.525E+02 0.451E+02 0.101E+01   0.819E+02 -.578E+02 -.124E+01   -.294E+02 0.127E+02 0.234E+00   0.386E-04 0.635E-04 -.549E-04
   -.577E+02 0.252E+02 0.807E+01   0.883E+02 -.369E+02 -.881E+01   -.306E+02 0.118E+02 0.740E+00   0.154E-03 -.197E-03 -.217E-03
   -.527E+02 0.414E+02 0.363E+01   0.821E+02 -.543E+02 -.365E+01   -.294E+02 0.128E+02 0.147E-01   0.718E-04 0.130E-03 0.335E-03
   0.112E+02 0.668E+02 0.445E+01   -.751E+01 -.987E+02 -.486E+01   -.373E+01 0.319E+02 0.410E+00   0.180E-03 -.172E-03 0.103E-03
   0.127E+02 0.709E+02 0.479E+01   -.854E+01 -.103E+03 -.568E+01   -.415E+01 0.318E+02 0.886E+00   0.306E-05 0.967E-04 0.296E-03
   0.928E+01 0.709E+02 0.129E+02   -.568E+01 -.103E+03 -.137E+02   -.360E+01 0.321E+02 0.798E+00   0.907E-04 0.374E-04 -.155E-03
   -.986E+01 -.687E+02 -.661E+01   0.635E+01 0.101E+03 0.723E+01   0.351E+01 -.320E+02 -.628E+00   0.115E-03 -.718E-04 0.158E-04
   0.158E+02 -.549E+02 -.573E+01   -.234E+02 0.860E+02 0.603E+01   0.757E+01 -.312E+02 -.299E+00   -.308E-03 -.296E-04 -.210E-03
   -.116E+02 -.658E+02 -.463E+01   0.791E+01 0.976E+02 0.552E+01   0.368E+01 -.318E+02 -.891E+00   0.920E-04 -.150E-03 0.191E-03
   -.860E+02 0.132E+02 0.672E+01   0.114E+03 0.161E+01 -.794E+01   -.285E+02 -.148E+02 0.121E+01   -.364E-03 -.981E-04 0.109E-03
   -.845E+02 0.916E+01 0.162E+02   0.113E+03 0.609E+01 -.191E+02   -.283E+02 -.152E+02 0.285E+01   0.551E-04 -.110E-03 0.217E-03
   -.878E+02 0.175E+02 0.766E+01   0.116E+03 -.271E+01 -.857E+01   -.285E+02 -.148E+02 0.911E+00   0.193E-03 0.763E-05 -.265E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.155E+01 0.412E+01   0.286E+02 0.147E+02 0.130E+00   -.222E-03 -.619E-04 -.485E-04
   0.680E+02 0.101E+02 -.219E+02   -.943E+02 -.269E+02 0.244E+02   0.263E+02 0.168E+02 -.251E+01   0.727E-04 -.143E-03 -.194E-03
   0.854E+02 -.123E+02 -.193E+00   -.114E+03 -.249E+01 0.418E+00   0.285E+02 0.148E+02 -.223E+00   -.140E-03 -.435E-04 0.249E-03
   0.315E+02 -.811E+02 0.494E+01   -.586E+02 0.984E+02 -.598E+01   0.270E+02 -.172E+02 0.104E+01   0.583E-04 0.142E-04 0.813E-04
   0.307E+02 -.805E+02 0.661E+01   -.579E+02 0.979E+02 -.884E+01   0.272E+02 -.174E+02 0.224E+01   -.109E-03 0.143E-03 0.153E-03
   0.327E+02 -.866E+02 0.422E+01   -.601E+02 0.104E+03 -.485E+01   0.273E+02 -.174E+02 0.628E+00   0.365E-04 -.619E-04 -.440E-04
   -.329E+02 0.816E+02 -.270E+01   0.600E+02 -.990E+02 0.233E+01   -.271E+02 0.174E+02 0.370E+00   -.155E-04 0.106E-03 0.192E-04
   -.568E+02 0.516E+02 -.151E+01   0.851E+02 -.649E+02 0.250E+01   -.283E+02 0.133E+02 -.988E+00   0.125E-03 0.135E-03 -.184E-03
   -.325E+02 0.802E+02 0.980E+00   0.596E+02 -.975E+02 -.927E+00   -.271E+02 0.172E+02 -.528E-01   0.216E-04 0.235E-04 0.183E-03
   0.546E+02 0.676E+02 -.378E+01   -.560E+02 -.996E+02 0.402E+01   0.140E+01 0.320E+02 -.247E+00   -.730E-04 -.341E-03 -.568E-04
   0.630E+02 0.684E+02 -.799E+01   -.651E+02 -.100E+03 0.798E+01   0.212E+01 0.321E+02 0.676E-02   0.118E-03 0.520E-03 0.156E-03
   0.514E+02 0.637E+02 -.144E+02   -.526E+02 -.956E+02 0.170E+02   0.119E+01 0.319E+02 -.258E+01   0.838E-05 0.306E-03 -.429E-03
   -.522E+02 -.671E+02 0.868E+01   0.536E+02 0.991E+02 -.107E+02   -.133E+01 -.320E+02 0.202E+01   -.173E-04 0.868E-05 -.268E-04
   -.401E+02 -.660E+02 0.284E+02   0.405E+02 0.980E+02 -.345E+02   -.318E+00 -.320E+02 0.611E+01   0.777E-05 0.540E-03 -.102E-03
   -.546E+02 -.686E+02 0.123E+02   0.560E+02 0.101E+03 -.139E+02   -.142E+01 -.321E+02 0.162E+01   -.456E-04 -.316E-03 0.394E-03
   0.421E-02 0.456E-01 0.307E+02   0.165E+00 0.513E+00 -.636E+02   -.170E+00 -.560E+00 0.329E+02   0.840E-05 0.180E-03 -.622E-04
   -.196E+01 -.968E-01 0.196E+02   0.327E+01 0.331E+01 -.527E+02   -.131E+01 -.321E+01 0.331E+02   -.411E-04 -.392E-03 0.147E-03
   0.241E+01 0.245E+01 0.512E+02   -.216E+01 -.155E+01 -.841E+02   -.248E+00 -.899E+00 0.329E+02   -.707E-04 -.174E-03 0.622E-03
   -.374E+00 0.269E+00 0.275E+02   0.685E+00 0.371E+00 -.604E+02   -.311E+00 -.640E+00 0.329E+02   0.691E-05 -.387E-04 0.152E-03
   0.388E+02 0.889E+02 0.277E+01   -.492E+02 -.117E+03 -.252E+02   0.103E+02 0.283E+02 0.225E+02   0.162E-03 -.298E-03 -.129E-02
   0.476E+00 -.204E+00 0.355E+02   -.307E+00 0.968E+00 -.684E+02   -.170E+00 -.765E+00 0.329E+02   -.431E-04 0.157E-03 0.937E-04
   0.107E+03 0.472E+02 0.383E+01   -.105E+03 -.480E+02 -.373E+01   -.192E+01 0.804E+00 -.103E+00   0.429E-03 0.130E-03 -.420E-03
   0.101E+03 0.342E+02 -.288E+02   -.991E+02 -.352E+02 0.273E+02   -.185E+01 0.103E+01 0.143E+01   -.179E-03 -.299E-03 -.414E-03
   0.115E+03 0.552E+02 0.193E+02   -.113E+03 -.559E+02 -.184E+02   -.184E+01 0.692E+00 -.877E+00   -.389E-03 -.110E-03 0.671E-05
   -.108E+03 -.481E+02 -.481E+01   0.106E+03 0.488E+02 0.438E+01   0.200E+01 -.752E+00 0.431E+00   0.819E-04 -.382E-04 0.577E-03
   -.124E+03 -.808E+02 -.866E+01   0.121E+03 0.796E+02 0.854E+01   0.319E+01 0.120E+01 0.123E+00   -.360E-03 -.315E-03 -.829E-03
   -.107E+03 -.449E+02 0.175E+02   0.105E+03 0.458E+02 -.169E+02   0.197E+01 -.812E+00 -.551E+00   0.326E-03 0.830E-04 0.483E-04
   -.960E+02 0.689E+02 0.451E+01   0.956E+02 -.668E+02 -.448E+01   0.330E+00 -.207E+01 -.280E-01   0.224E-03 -.170E-03 -.105E-03
   -.975E+02 0.674E+02 -.143E+02   0.972E+02 -.656E+02 0.135E+02   0.286E+00 -.188E+01 0.859E+00   -.401E-04 -.192E-03 0.398E-03
   -.979E+02 0.766E+02 0.257E+02   0.977E+02 -.745E+02 -.250E+02   0.157E+00 -.204E+01 -.691E+00   -.193E-03 0.109E-05 -.232E-03
   0.923E+02 -.699E+02 -.283E+01   -.920E+02 0.678E+02 0.261E+01   -.302E+00 0.212E+01 0.221E+00   0.234E-03 -.207E-03 -.734E-04
   0.109E+03 -.377E+02 -.262E+01   -.106E+03 0.359E+02 0.287E+01   -.221E+01 0.182E+01 -.253E+00   0.324E-03 -.457E-04 -.488E-03
   0.956E+02 -.694E+02 0.140E+02   -.953E+02 0.672E+02 -.134E+02   -.292E+00 0.213E+01 -.607E+00   0.122E-03 -.182E-04 0.794E-03
   -.117E+02 -.118E+03 0.606E+01   0.101E+02 0.116E+03 -.591E+01   0.162E+01 0.134E+01 -.146E+00   0.261E-03 0.952E-04 0.338E-03
   -.966E+01 -.118E+03 -.147E+02   0.821E+01 0.116E+03 0.141E+02   0.145E+01 0.144E+01 0.570E+00   -.330E-03 -.127E-03 0.620E-03
   -.633E+01 -.118E+03 0.347E+02   0.474E+01 0.117E+03 -.337E+02   0.159E+01 0.122E+01 -.104E+01   -.208E-03 0.108E-03 -.577E-05
   0.128E+02 0.113E+03 -.482E+01   -.112E+02 -.112E+03 0.444E+01   -.164E+01 -.129E+01 0.384E+00   -.306E-04 -.459E-04 -.147E-03
   -.593E+02 0.105E+03 -.729E+01   0.580E+02 -.103E+03 0.710E+01   0.130E+01 -.251E+01 0.191E+00   -.731E-03 0.171E-03 -.332E-03
   0.116E+02 0.117E+03 0.119E+02   -.998E+01 -.116E+03 -.115E+02   -.166E+01 -.128E+01 -.438E+00   0.142E-03 0.867E-04 0.528E-03
   0.690E+01 0.560E+01 -.715E+02   -.670E+01 -.549E+01 0.709E+02   -.200E+00 -.110E+00 0.557E+00   -.129E-04 0.127E-03 0.147E-03
   -.366E+01 -.188E+02 -.290E+02   0.343E+01 0.183E+02 0.300E+02   0.233E+00 0.544E+00 -.996E+00   0.277E-03 0.854E-04 -.113E-02
   0.280E+01 -.190E+01 -.447E+02   -.276E+01 0.183E+01 0.452E+02   -.394E-01 0.622E-01 -.451E+00   -.361E-04 0.237E-03 0.462E-03
   -.181E+00 0.682E+01 0.361E+02   0.292E+00 -.669E+01 -.370E+02   -.111E+00 -.137E+00 0.846E+00   0.224E-03 0.245E-03 0.910E-04
   0.156E+00 -.285E+01 0.633E+02   -.536E+00 0.307E+01 -.625E+02   0.379E+00 -.219E+00 -.820E+00   -.165E-03 -.344E-03 -.114E-02
   -.250E+01 -.286E+00 0.586E+02   0.244E+01 0.298E+00 -.584E+02   0.507E-01 -.117E-01 -.162E+00   -.460E-03 0.360E-03 0.254E-03
   0.330E+01 -.132E+01 -.599E+02   -.322E+01 0.127E+01 0.598E+02   -.725E-01 0.431E-01 0.157E+00   -.264E-03 0.218E-03 -.132E-03
   0.124E+02 -.146E+02 -.613E+02   -.126E+02 0.144E+02 0.606E+02   0.187E+00 0.165E+00 0.710E+00   -.207E-04 -.600E-04 0.445E-03
   0.435E+01 -.486E+01 -.384E+02   -.432E+01 0.482E+01 0.392E+02   -.245E-01 0.356E-01 -.817E+00   0.312E-03 0.879E-04 0.451E-03
   -.296E+01 0.348E+01 0.443E+02   0.293E+01 -.343E+01 -.448E+02   0.277E-01 -.471E-01 0.435E+00   -.746E-04 0.532E-03 -.166E-03
   -.756E+00 0.220E+02 0.331E+02   0.107E+01 -.220E+02 -.340E+02   -.311E+00 -.678E-01 0.877E+00   0.277E-03 0.113E-03 0.606E-03
   -.573E+01 -.165E+01 0.686E+02   0.557E+01 0.164E+01 -.681E+02   0.159E+00 0.155E-01 -.540E+00   -.328E-03 0.722E-04 0.218E-03
   0.991E+01 0.415E+02 0.218E+01   -.109E+02 -.407E+02 -.201E+01   0.102E+01 -.740E+00 -.173E+00   -.421E-03 -.604E-03 -.110E-03
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.454E+01   0.954E+00 -.676E+00 0.154E+00   0.858E-04 0.260E-04 0.277E-03
   0.847E+01 0.454E+02 0.368E+01   -.941E+01 -.447E+02 -.314E+01   0.941E+00 -.761E+00 -.540E+00   0.332E-03 0.145E-03 -.688E-03
   -.797E+01 -.424E+02 -.108E+01   0.895E+01 0.416E+02 0.900E+00   -.980E+00 0.811E+00 0.178E+00   -.289E-03 -.352E-03 -.198E-03
   -.169E+02 -.296E+02 -.684E+01   0.187E+02 0.286E+02 0.665E+01   -.181E+01 0.100E+01 0.193E+00   -.259E-03 0.127E-03 -.250E-03
   -.104E+02 -.405E+02 0.214E+01   0.114E+02 0.397E+02 -.174E+01   -.104E+01 0.798E+00 -.394E+00   -.144E-03 -.400E-03 0.479E-03
   -.409E+02 -.128E+02 0.159E+01   0.407E+02 0.116E+02 -.149E+01   0.149E+00 0.124E+01 -.917E-01   -.184E-03 -.490E-03 0.325E-04
   -.439E+02 -.176E+02 0.195E+01   0.435E+02 0.162E+02 -.245E+01   0.342E+00 0.134E+01 0.501E+00   0.856E-05 0.248E-03 -.118E-03
   -.438E+02 -.123E+02 0.717E+00   0.436E+02 0.112E+02 -.150E+00   0.259E+00 0.102E+01 -.569E+00   0.240E-03 -.136E-04 0.185E-03
   0.398E+02 0.132E+02 -.630E+00   -.396E+02 -.119E+02 0.649E+00   -.187E+00 -.128E+01 -.192E-01   -.147E-03 -.815E-04 0.120E-07
   0.452E+02 -.462E+01 -.153E+01   -.453E+02 0.668E+01 0.166E+01   0.102E+00 -.206E+01 -.130E+00   0.284E-03 0.261E-03 -.509E-03
   0.413E+02 0.131E+02 0.252E+01   -.411E+02 -.117E+02 -.209E+01   -.204E+00 -.135E+01 -.424E+00   -.112E-03 -.403E-03 -.340E-03
   0.311E+02 -.288E+02 -.668E-01   -.300E+02 0.293E+02 0.248E+00   -.113E+01 -.520E+00 -.180E+00   -.383E-03 -.711E-03 -.122E-03
   0.320E+02 -.291E+02 -.573E+01   -.312E+02 0.295E+02 0.539E+01   -.844E+00 -.414E+00 0.331E+00   0.337E-03 0.746E-03 0.204E-03
   0.284E+02 -.354E+02 0.189E+01   -.273E+02 0.359E+02 -.117E+01   -.115E+01 -.552E+00 -.728E+00   0.176E-03 0.574E-03 -.137E-03
   -.303E+02 0.281E+02 0.113E+01   0.291E+02 -.286E+02 -.130E+01   0.118E+01 0.535E+00 0.177E+00   -.228E-04 -.497E-04 0.776E-04
   -.153E+02 0.173E+02 0.132E+02   0.152E+02 -.173E+02 -.110E+02   0.850E-01 0.307E-01 -.224E+01   0.902E-03 0.106E-02 0.253E-04
   -.319E+02 0.276E+02 0.361E+01   0.307E+02 -.280E+02 -.322E+01   0.120E+01 0.449E+00 -.386E+00   -.159E-03 -.580E-03 0.423E-03
   0.548E+00 0.121E+01 -.749E+02   -.623E+00 -.133E+01 0.827E+02   0.746E-01 0.130E+00 -.786E+01   0.168E-05 -.169E-04 -.138E-04
   0.163E+01 -.762E+00 -.771E+02   -.138E+01 0.192E+01 0.851E+02   -.250E+00 -.116E+01 -.802E+01   0.103E-04 -.521E-04 0.984E-05
   0.233E+00 0.111E+01 -.749E+02   -.265E+00 -.127E+01 0.828E+02   0.305E-01 0.161E+00 -.785E+01   -.147E-04 0.341E-04 0.904E-04
   0.274E+00 0.949E+00 -.751E+02   -.313E+00 -.107E+01 0.830E+02   0.373E-01 0.118E+00 -.785E+01   -.541E-05 0.146E-04 -.159E-04
   -.784E+01 -.117E+02 0.228E+02   0.941E+01 0.157E+02 -.253E+02   -.157E+01 -.403E+01 0.254E+01   -.131E-04 -.223E-03 0.191E-04
   0.676E+00 0.206E+01 -.740E+02   -.734E+00 -.232E+01 0.818E+02   0.590E-01 0.267E+00 -.783E+01   -.109E-04 -.915E-05 -.186E-03
   0.267E+01 0.707E+01 -.755E+02   -.300E+01 -.782E+01 0.834E+02   0.325E+00 0.760E+00 -.786E+01   0.137E-05 -.674E-04 0.349E-04
 -----------------------------------------------------------------------------------------------
   -.717E+01 -.148E+02 -.142E+03   -.175E-12 -.314E-12 -.583E-12   0.718E+01 0.148E+02 0.142E+03   -.388E-03 -.236E-03 -.902E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82447      0.68990      0.43205        -0.003789     -0.002098     -0.001293
      2.75397      0.65164      7.37267         0.001966      0.001128      0.001062
      2.82978      0.68774     14.24444         0.002371      0.002328      0.000595
      1.89315      7.52661      6.37959        -0.000138      0.000009     -0.000311
      2.09751      7.58011     13.25313        -0.005391     -0.000723     -0.002583
      1.90633      7.54110     20.20614         0.002092     -0.003020      0.002747
      7.56531      2.11541      0.44728         0.000105     -0.003144     -0.002140
      7.64275      2.09544      7.38065        -0.002010      0.001191     -0.001671
      7.50824      2.13324     14.28508         0.002522      0.001935      0.002754
     -2.70545      6.12328      6.36424        -0.000722     -0.000715     -0.001655
     -2.90575      6.21468     13.21644         0.000664     -0.002048     -0.003448
     -2.73801      6.13132     20.18844        -0.001556     -0.000720      0.000365
      3.94196      5.43477      0.41102         0.000103     -0.002359     -0.002858
      3.93564      5.38975      7.32703         0.000427      0.001773      0.000074
      3.91336      5.31077     14.17455        -0.001256     -0.003427      0.000106
      0.83033      2.92555      6.40975        -0.000091     -0.000559      0.000394
      0.84373      2.93531     13.41676         0.008677      0.009102     -0.005109
      0.83446      2.91468     20.23594        -0.002244      0.000591      0.005625
      1.91704      7.59820      3.88158        -0.000784     -0.001009     -0.000456
      1.93991      7.55541     10.76970         0.000788      0.002113      0.001165
      1.89886      7.57882     17.70333        -0.001745     -0.000878     -0.000559
      2.92868      0.72299      2.93302        -0.000282     -0.001397      0.000468
      3.00359      0.71938      9.87082        -0.000634      0.001103     -0.000146
      2.91667      0.67600     16.74681         0.002254     -0.000819     -0.002710
     -2.73093      6.15047      3.86312        -0.000861     -0.001816      0.001532
     -2.74808      6.16566     10.73918        -0.000307      0.002055     -0.001512
     -2.73099      6.14590     17.68617         0.001556      0.000485     -0.002900
      7.44964      2.15715      2.94542        -0.001341     -0.001679      0.000748
      7.37103      2.16113      9.86377         0.000731      0.000246     -0.001170
      7.44009      2.14486     16.78324         0.000213     -0.000464     -0.000658
      0.82513      2.73677      3.91234        -0.000500      0.000199     -0.000553
      0.76466      2.43265     10.98651         0.000530     -0.001603      0.004770
      0.81317      2.76600     17.74204        -0.000846     -0.006814      0.001244
      3.96020      5.43643      2.91343        -0.000382     -0.000364      0.000072
      3.96813      5.38656      9.83393         0.001347      0.002460      0.000924
      3.95899      5.52159     16.68258         0.001562      0.007951     -0.002461
     -0.84519      4.02991      1.70369        -0.000230     -0.000924      0.000360
     -0.81930      3.99916      8.68872         0.002654      0.000837     -0.000202
     -0.86992      4.02735     15.54191        -0.001490     -0.001294      0.001537
      5.62495      4.25080      5.10264         0.000948      0.000279      0.000079
      5.70250      4.16366     11.98480         0.004481     -0.000018     -0.000932
      5.61141      4.24956     18.92053        -0.003425     -0.002831     -0.002370
      1.71188      5.52726      1.67647        -0.004593     -0.000090     -0.000558
      1.71423      5.53593      8.59734         0.000027      0.001300     -0.000059
      1.70961      5.51084     15.47654         0.004161     -0.000452      0.000370
      3.06327      2.74236      5.14251         0.000018     -0.000489     -0.000018
      3.05367      2.66702     12.08221         0.001283      0.002269     -0.001561
      3.06341      2.73718     18.95598         0.000873     -0.001572      0.001193
     -0.86078      6.99435      1.65377        -0.000025     -0.005094     -0.000421
     -0.83432      6.99608      8.55720        -0.001023      0.000631     -0.000269
     -0.87874      6.96081     15.43814        -0.000853      0.003255     -0.001707
      5.65809      1.28691      5.16711        -0.000809     -0.002108     -0.000465
      5.66054      1.24546     12.06700         0.000509      0.000182      0.000688
      5.64068      1.27239     18.98249         0.000360      0.000336      0.001449
      5.02931      1.03270      1.60892        -0.000668     -0.001121     -0.001694
      5.01842      1.04681      8.44548        -0.000490     -0.000242      0.000872
      5.02759      0.99671     15.42703        -0.001140     -0.001003     -0.000254
     -0.25227      7.25396      5.12194        -0.000310     -0.001236      0.000192
     -0.13060      7.17825     12.13574         0.000059      0.002400     -0.002727
     -0.25148      7.23585     18.95726        -0.002364     -0.001287      0.001876
      6.14943      3.83948      1.62621        -0.001420     -0.000876     -0.000384
      6.16797      3.84241      8.48254        -0.001594      0.003147      0.000461
      6.12600      3.84765     15.48494         0.003238     -0.002075      0.000167
     -1.36618      4.42825      5.09933        -0.002203      0.001080      0.000124
     -1.35803      4.55621     12.07131         0.000651      0.002482     -0.001685
     -1.37803      4.43318     18.93375         0.002483     -0.003298     -0.000106
      3.15692      3.40644      1.67513        -0.001075     -0.004474      0.000931
      3.10732      3.38217      8.60710         0.000971      0.000783      0.000538
      3.16180      3.39252     15.58466         0.001876      0.005160      0.005060
      1.61672      4.85984      5.04235         0.000186     -0.000014      0.000727
      1.58321      4.72835     11.83007         0.001670      0.000676     -0.005015
      1.62829      4.86348     18.87799        -0.000486     -0.000058     -0.004040
      0.00307      0.00306      1.90370        -0.001306     -0.001439      0.000272
      4.75578      8.24416      8.79783         0.000795      0.002193      0.003946
      4.77770      8.28554     15.70294         0.002055      0.001505     -0.012776
     -0.00362     -0.00971      5.36592        -0.000352     -0.000084     -0.001179
      9.63947      0.25618     12.10015        -0.001249      0.003191      0.003047
     -0.00105      0.00137     19.17136        -0.001052     -0.001705      0.003028
      1.19760      2.07121      1.67231        -0.000634     -0.001691      0.000491
      1.15115      2.03970      8.53390         0.000977      0.001725      0.000320
      1.21433      2.06340     15.58321         0.001072      0.002427      0.000121
      3.57378      6.19396      5.08550        -0.000004     -0.000442     -0.000752
      3.54604      6.07430     11.99984         0.000219      0.002676     -0.000048
      3.58318      6.19675     18.94271        -0.000730     -0.001220     -0.000353
      7.16215      0.00129      1.66104        -0.001341     -0.001021     -0.000132
      7.14195     -0.00759      8.51921         0.000813      0.001011     -0.000345
      7.16982     -0.00599     15.53072         0.000707     -0.000648     -0.000195
      2.38370      0.00058      5.09147        -0.000016     -0.000152     -0.000324
      2.64246     -0.02200     12.03374        -0.001341      0.000965      0.000279
      2.39194     -0.00495     18.96278        -0.001201     -0.000800     -0.000078
     -3.58050      6.20175      1.64823        -0.000676     -0.001343     -0.000775
     -3.58509      6.19203      8.49747        -0.000306      0.001680     -0.000238
      5.97373      6.21090     15.50075         0.002335     -0.000181     -0.000959
     -1.19885      2.06191      5.10308        -0.000268     -0.000074     -0.000311
      7.93452      2.29906     12.06057        -0.001781      0.001546     -0.000433
     -1.19654      2.07208     18.98060        -0.000019     -0.001289      0.000372
      0.02201      5.48372      6.82255         0.000176     -0.000100     -0.000273
      0.05451      5.40149     13.81910         0.002420      0.000361     -0.000429
      0.01509      5.48690     20.69117        -0.000373     -0.002436     -0.000392
      4.75024      2.81696      6.79059         0.000445     -0.000472     -0.000190
      4.72573      2.78557     13.80746        -0.000667      0.001708      0.000581
      4.76170      2.78449     20.66865        -0.000917      0.000284     -0.000033
      4.79231      2.73066      3.38368        -0.000876     -0.001567     -0.000380
      4.75766      2.70644     10.24879         0.000894      0.000906      0.000124
      4.79993      2.69749     17.26609         0.001230     -0.003082      0.000490
     -0.01594      5.55160      3.36468        -0.000168     -0.001242     -0.000032
     -0.01199      5.60580     10.25756         0.000091      0.001366     -0.000864
     -0.02190      5.54444     17.23358        -0.001062      0.001999     -0.000250
      3.67608      0.25286      1.65565        -0.001905      0.000678      0.000813
      3.67863      0.25028      8.54761         0.000034      0.001955     -0.002707
      3.67144      0.22240     15.47168         0.001771      0.000837     -0.000728
      1.10581      8.02546      5.13429        -0.001472      0.000579     -0.000507
      1.20073      7.99590     12.06006         0.001200      0.000258      0.004021
      1.10332      8.01369     18.96872        -0.001286     -0.001158     -0.002067
      7.50074      3.05732      1.68059        -0.001267     -0.000385      0.002372
      7.50682      3.05055      8.58994         0.000883     -0.002509     -0.000453
      7.47343      3.06167     15.53619         0.001486      0.001299     -0.002077
     -2.71496      5.21625      5.10310        -0.000413     -0.000586     -0.001118
     -2.75487      5.26856     12.00317         0.001341     -0.000482      0.004684
     -2.72908      5.21799     18.93671        -0.000659      0.001478     -0.000923
      3.15727      4.96903      1.67070         0.002563     -0.002417      0.000993
      3.14454      4.94494      8.58726         0.000736      0.003120     -0.001602
      3.15591      4.95206     15.49230        -0.002830      0.000658     -0.002277
      1.61670      3.29959      5.11984         0.000390     -0.000122      0.001028
      1.59809      3.19452     12.09211        -0.001758      0.002318      0.009631
      1.62081      3.30379     18.95722         0.002392     -0.002754     -0.003679
     -4.78913      8.24568      6.34366         0.000027      0.000823     -0.000947
      0.12683      0.42057     13.06628        -0.002949     -0.000003      0.013875
     -0.00515     -0.01950     20.15020        -0.001168     -0.003064      0.000114
     -0.00173     -0.01229      2.88197        -0.001483     -0.002521     -0.000240
      0.41562      1.13931     11.61340        -0.001668     -0.000728      0.010862
      4.77005      8.25240     16.68222         0.001574     -0.000356      0.000225
      4.71551      8.14953      9.76811         0.001290      0.005258     -0.003227
 -----------------------------------------------------------------------------------
    total drift:                                0.005450     -0.010278     -0.000636


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75495744 eV

  energy  without entropy=     -941.75495744  energy(sigma->0) =     -941.75495744
 
 d Force =-0.2137910E-03[-0.244E-03,-0.183E-03]  d Energy =-0.2187705E-03 0.498E-05
 d Force = 0.2314107E-01[ 0.233E-01, 0.230E-01]  d Ewald  = 0.2313884E-01 0.223E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.41265     -2.19884     -0.08340
     -2.19884    -49.71289     -1.40948
     -0.08340     -1.40948    -48.88276
  FORCES: max atom, RMS     0.014185    0.003879
  FORCE total and by dimension    0.044738    0.013875
  Stress total and by dimension   84.960800   49.712892
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.966E-04   g(Stress)= 0.000E+00

 retain information from N=  4 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.3033
 eigenvalue spectrum of G is  7.9992  7.9992  0.6075  0.6075


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.03: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61482.02 KBytes
  max/ min on nodes  :       5769.01       4783.62

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time    9.69: real time    9.73


----------------------------------------- Iteration  130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.1769695E-01  (-0.9104123E+00)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8757187 magnetization 

 Broyden mixing:
  rms(total) = 0.58492E-01    rms(broyden)= 0.58007E-01
  rms(prec ) = 0.59652E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17329.96377583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10491189
  PAW double counting   =    101792.32488161  -101788.54053810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72834996
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.73726053 eV

  energy without entropy =     -941.73726053  energy(sigma->0) =     -941.73726053


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2099458E-01  (-0.2359867E-01)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8761654 magnetization 

 Broyden mixing:
  rms(total) = 0.28625E-01    rms(broyden)= 0.28511E-01
  rms(prec ) = 0.29838E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9189
  0.9189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17329.80040437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.09363333
  PAW double counting   =    101796.99926142  -101793.22748994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.88886541
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75825511 eV

  energy without entropy =     -941.75825511  energy(sigma->0) =     -941.75825511


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.87: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.29

 eigenvalue-minimisations  :  5030
 total energy-change (2. order) : 0.1459314E-02  (-0.6829153E-03)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8752209 magnetization 

 Broyden mixing:
  rms(total) = 0.18570E-01    rms(broyden)= 0.18557E-01
  rms(prec ) = 0.19435E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6588
  1.0427  2.2749

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17329.93097662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10282715
  PAW double counting   =    101795.35251890  -101791.58343289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.76334220
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75679579 eV

  energy without entropy =     -941.75679579  energy(sigma->0) =     -941.75679579


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.76: real time    0.76
    ORTHCH:  cpu time    0.11: real time    0.11
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.20: real time    1.21

 eigenvalue-minimisations  :  4315
 total energy-change (2. order) : 0.2961733E-03  (-0.5248548E-03)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8739406 magnetization 

 Broyden mixing:
  rms(total) = 0.69248E-02    rms(broyden)= 0.69163E-02
  rms(prec ) = 0.73515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  2.2367  0.9083  0.7737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17330.05976789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11180878
  PAW double counting   =    101791.59017993  -101787.81768580
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.64664450
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75649962 eV

  energy without entropy =     -941.75649962  energy(sigma->0) =     -941.75649962


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   5)  ---------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.42: real time    0.44
  RMM-DIIS:  cpu time    1.19: real time    1.19
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.86

 eigenvalue-minimisations  :  6454
 total energy-change (2. order) : 0.1438796E-03  (-0.2546382E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8737974 magnetization 

 Broyden mixing:
  rms(total) = 0.38928E-02    rms(broyden)= 0.38922E-02
  rms(prec ) = 0.41264E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4048
  2.2708  1.2102  1.2102  0.9280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17330.02636288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10936675
  PAW double counting   =    101791.44118481  -101787.66671705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.67943722
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75635574 eV

  energy without entropy =     -941.75635574  energy(sigma->0) =     -941.75635574


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.94: real time    0.95
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.36: real time    1.36

 eigenvalue-minimisations  :  5300
 total energy-change (2. order) : 0.6178729E-05  (-0.4277400E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740119 magnetization 

 Broyden mixing:
  rms(total) = 0.16603E-02    rms(broyden)= 0.16568E-02
  rms(prec ) = 0.17659E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3640
  2.4200  1.0378  1.0378  1.1622  1.1622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17329.99731475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10702675
  PAW double counting   =    101790.92687092  -101787.14664770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71189464
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75634956 eV

  energy without entropy =     -941.75634956  energy(sigma->0) =     -941.75634956


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.03: real time    1.03
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.45

 eigenvalue-minimisations  :  5766
 total energy-change (2. order) : 0.5873531E-05  (-0.6960636E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738195 magnetization 

 Broyden mixing:
  rms(total) = 0.80157E-03    rms(broyden)= 0.80120E-03
  rms(prec ) = 0.84119E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4808
  2.6298  2.1644  1.0219  0.9792  1.0449  1.0449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17330.01512263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10828299
  PAW double counting   =    101790.94289393  -101787.16201375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69599409
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75634369 eV

  energy without entropy =     -941.75634369  energy(sigma->0) =     -941.75634369


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   8)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.39: real time    1.40

 eigenvalue-minimisations  :  5350
 total energy-change (2. order) :-0.2796878E-06  (-0.1736418E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8737864 magnetization 

 Broyden mixing:
  rms(total) = 0.15722E-03    rms(broyden)= 0.15695E-03
  rms(prec ) = 0.16774E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3915
  2.6010  1.9746  1.0416  1.0416  1.0722  1.0722  0.9373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17330.01490379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10813111
  PAW double counting   =    101790.91073262  -101787.12614728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69976648
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75634397 eV

  energy without entropy =     -941.75634397  energy(sigma->0) =     -941.75634397


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  130(   9)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.57: real time    0.57
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.93: real time    0.93

 eigenvalue-minimisations  :  2877
 total energy-change (2. order) :-0.1183944E-06  (-0.3127244E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8737864 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49529.00279062
  -Hartree energ DENC   =    -17330.01637469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.10822887
  PAW double counting   =    101790.91291532  -101787.12816794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.69855551
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75634408 eV

  energy without entropy =     -941.75634408  energy(sigma->0) =     -941.75634408


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2324       2 -71.5241       3 -71.6092       4 -71.3360       5 -71.8461
       6 -71.2661       7 -71.2322       8 -71.4972       9 -71.6572      10 -71.3194
      11 -71.7946      12 -71.2438      13 -71.2352      14 -71.5235      15 -71.6320
      16 -71.3445      17 -71.8222      18 -71.2722      19 -71.2875      20 -71.8224
      21 -71.3494      22 -71.2054      23 -71.6050      24 -71.4764      25 -71.3005
      26 -71.8221      27 -71.3386      28 -71.2201      29 -71.6588      30 -71.5086
      31 -71.2896      32 -72.2965      33 -71.3582      34 -71.2022      35 -71.6021
      36 -71.4608      37 -71.4496      38 -71.8031      39 -71.7684      40 -71.5447
      41 -72.1150      42 -71.5369      43 -71.4419      44 -71.7507      45 -71.7856
      46 -71.5550      47 -72.0678      48 -71.5397      49 -71.4476      50 -71.7851
      51 -71.7607      52 -71.5327      53 -72.1407      54 -71.5471      55 -71.4254
      56 -71.7469      57 -71.7407      58 -71.5083      59 -72.1689      60 -71.5165
      61 -71.4287      62 -71.7421      63 -71.7418      64 -71.5120      65 -72.1357
      66 -71.5014      67 -71.4242      68 -71.7668      69 -71.7489      70 -71.5225
      71 -72.1465      72 -71.5156      73 -70.8992      74 -71.2916      75 -71.2080
      76 -70.9981      77 -73.8180      78 -70.9678      79 -44.2966      80 -44.7736
      81 -44.5136      82 -44.4146      83 -45.2980      84 -44.4163      85 -44.3098
      86 -44.6004      87 -44.6157      88 -44.4031      89 -45.0130      90 -44.3794
      91 -44.3085      92 -44.5918      93 -44.6234      94 -44.3893      95 -45.1416
      96 -44.3685      97 -44.8457      98 -45.0273      99 -44.6481     100 -44.7039
     101 -45.0303     102 -44.5727     103 -44.6594     104 -45.1013     105 -44.7764
     106 -44.5638     107 -44.9620     108 -44.7415     109 -86.2630     110 -86.5963
     111 -86.5824     112 -86.3529     113 -86.9199     114 -86.3530     115 -86.2680
     116 -86.6096     117 -86.5968     118 -86.3531     119 -86.8893     120 -86.3429
     121 -86.2617     122 -86.5977     123 -86.5938     124 -86.3640     125 -87.0148
     126 -86.3558     127 -35.7344     128 -37.7103     129 -35.6756     130 -35.6246
     131 -36.4016     132 -35.9116     133 -36.1067
 
 
 
 E-fermi :   2.3141     XC(G=0): -10.0020     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2888      2.00000
      3     -36.2111      2.00000
      4     -36.1547      2.00000
      5     -36.1496      2.00000
      6     -36.1474      2.00000
      7     -36.0897      2.00000
      8     -35.9533      2.00000
      9     -35.8927      2.00000
     10     -35.8916      2.00000
     11     -35.8596      2.00000
     12     -35.8295      2.00000
     13     -35.7693      2.00000
     14     -35.7598      2.00000
     15     -35.7474      2.00000
     16     -35.7409      2.00000
     17     -35.7275      2.00000
     18     -35.7194      2.00000
     19     -35.6915      2.00000
     20     -35.6834      2.00000
     21     -35.6486      2.00000
     22     -35.5390      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5137      2.00000
     26     -35.5045      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.7779      2.00000
     32     -18.6417      2.00000
     33     -18.6161      2.00000
     34     -18.3988      2.00000
     35     -18.3504      2.00000
     36     -18.3152      2.00000
     37     -18.3038      2.00000
     38     -18.2837      2.00000
     39     -18.2382      2.00000
     40     -18.2271      2.00000
     41     -18.0911      2.00000
     42     -18.0791      2.00000
     43     -18.0393      2.00000
     44     -18.0359      2.00000
     45     -18.0220      2.00000
     46     -18.0128      2.00000
     47     -17.9638      2.00000
     48     -17.8837      2.00000
     49     -17.8825      2.00000
     50     -17.7007      2.00000
     51     -17.6126      2.00000
     52     -17.5672      2.00000
     53     -17.5319      2.00000
     54     -17.4986      2.00000
     55     -17.4579      2.00000
     56     -17.4346      2.00000
     57     -17.4192      2.00000
     58     -17.3631      2.00000
     59     -17.3540      2.00000
     60     -17.3442      2.00000
     61     -17.2966      2.00000
     62     -17.2874      2.00000
     63     -17.2792      2.00000
     64     -17.2615      2.00000
     65     -17.2295      2.00000
     66     -17.1937      2.00000
     67     -17.1897      2.00000
     68     -17.1797      2.00000
     69     -17.1759      2.00000
     70     -17.1676      2.00000
     71     -17.1520      2.00000
     72     -17.1318      2.00000
     73     -17.1080      2.00000
     74     -17.0984      2.00000
     75     -17.0763      2.00000
     76     -17.0598      2.00000
     77     -17.0572      2.00000
     78     -17.0507      2.00000
     79     -17.0495      2.00000
     80     -17.0344      2.00000
     81     -17.0086      2.00000
     82     -17.0044      2.00000
     83     -16.9999      2.00000
     84     -16.9915      2.00000
     85     -16.9741      2.00000
     86     -16.9684      2.00000
     87     -16.9522      2.00000
     88     -16.9508      2.00000
     89     -16.9435      2.00000
     90     -16.9357      2.00000
     91     -16.9109      2.00000
     92     -16.9024      2.00000
     93     -16.8896      2.00000
     94     -16.8858      2.00000
     95     -16.8820      2.00000
     96     -16.8783      2.00000
     97     -16.8639      2.00000
     98     -16.8479      2.00000
     99     -16.8353      2.00000
    100     -16.8276      2.00000
    101     -16.8241      2.00000
    102     -16.8210      2.00000
    103     -16.8168      2.00000
    104     -16.7882      2.00000
    105     -16.7775      2.00000
    106     -16.7701      2.00000
    107     -16.7621      2.00000
    108     -16.7575      2.00000
    109     -16.7556      2.00000
    110     -16.7307      2.00000
    111     -16.7218      2.00000
    112     -16.7083      2.00000
    113     -16.6923      2.00000
    114     -16.6900      2.00000
    115     -16.6879      2.00000
    116     -16.6776      2.00000
    117     -16.6718      2.00000
    118     -16.6654      2.00000
    119     -16.6628      2.00000
    120     -16.6528      2.00000
    121     -16.6356      2.00000
    122     -16.6316      2.00000
    123     -16.5999      2.00000
    124     -16.5958      2.00000
    125     -16.5733      2.00000
    126     -16.5644      2.00000
    127     -16.5561      2.00000
    128     -16.5524      2.00000
    129     -16.5491      2.00000
    130     -16.5407      2.00000
    131     -16.5372      2.00000
    132     -16.4623      2.00000
    133     -16.4578      2.00000
    134     -16.4426      2.00000
    135     -16.4313      2.00000
    136     -16.4250      2.00000
    137     -16.3970      2.00000
    138     -16.3419      2.00000
    139     -16.3412      2.00000
    140     -15.8815      2.00000
    141     -15.7402      2.00000
    142     -15.7368      2.00000
    143     -15.7137      2.00000
    144     -15.5881      2.00000
    145     -15.5720      2.00000
    146     -15.5277      2.00000
    147     -15.4656      2.00000
    148     -15.4368      2.00000
    149     -15.4070      2.00000
    150     -15.3865      2.00000
    151     -15.3759      2.00000
    152     -15.3700      2.00000
    153     -15.3671      2.00000
    154     -15.3494      2.00000
    155     -15.3053      2.00000
    156     -15.2744      2.00000
    157     -15.2695      2.00000
    158     -15.2278      2.00000
    159     -15.2169      2.00000
    160     -15.2107      2.00000
    161     -15.2018      2.00000
    162     -15.1924      2.00000
    163     -15.1827      2.00000
    164     -15.1762      2.00000
    165     -15.1563      2.00000
    166     -15.1529      2.00000
    167     -15.1449      2.00000
    168     -15.1325      2.00000
    169     -15.1268      2.00000
    170     -15.0936      2.00000
    171     -15.0841      2.00000
    172     -15.0697      2.00000
    173     -15.0573      2.00000
    174     -15.0570      2.00000
    175     -15.0257      2.00000
    176     -14.9790      2.00000
    177     -14.9712      2.00000
    178     -14.9688      2.00000
    179     -14.9584      2.00000
    180     -14.9530      2.00000
    181     -14.9481      2.00000
    182     -14.9347      2.00000
    183     -14.9320      2.00000
    184     -14.9250      2.00000
    185     -14.8912      2.00000
    186     -14.8539      2.00000
    187     -14.8484      2.00000
    188     -14.8392      2.00000
    189     -14.8360      2.00000
    190     -14.8340      2.00000
    191     -14.8127      2.00000
    192     -14.7560      2.00000
    193     -14.7549      2.00000
    194     -14.7526      2.00000
    195     -14.7426      2.00000
    196     -14.5693      2.00000
    197     -14.5375      2.00000
    198     -14.4478      2.00000
    199      -6.5154      2.00000
    200      -5.5316      2.00000
    201      -5.2601      2.00000
    202      -5.2249      2.00000
    203      -5.1548      2.00000
    204      -5.1234      2.00000
    205      -4.9767      2.00000
    206      -4.9556      2.00000
    207      -4.9399      2.00000
    208      -4.9248      2.00000
    209      -4.9164      2.00000
    210      -4.8150      2.00000
    211      -4.7345      2.00000
    212      -4.7291      2.00000
    213      -4.6805      2.00000
    214      -4.6721      2.00000
    215      -4.6425      2.00000
    216      -4.5870      2.00000
    217      -4.5856      2.00000
    218      -3.5645      2.00000
    219      -3.3828      2.00000
    220      -3.3315      2.00000
    221      -3.2328      2.00000
    222      -3.1827      2.00000
    223      -3.0902      2.00000
    224      -3.0872      2.00000
    225      -3.0661      2.00000
    226      -3.0446      2.00000
    227      -3.0252      2.00000
    228      -3.0156      2.00000
    229      -2.9813      2.00000
    230      -2.9319      2.00000
    231      -2.9198      2.00000
    232      -2.8916      2.00000
    233      -2.8747      2.00000
    234      -2.8410      2.00000
    235      -2.8304      2.00000
    236      -2.8289      2.00000
    237      -2.8135      2.00000
    238      -2.8101      2.00000
    239      -2.7908      2.00000
    240      -2.7631      2.00000
    241      -2.7478      2.00000
    242      -2.7447      2.00000
    243      -2.7237      2.00000
    244      -2.7128      2.00000
    245      -2.6635      2.00000
    246      -2.6614      2.00000
    247      -2.6412      2.00000
    248      -2.6327      2.00000
    249      -2.6213      2.00000
    250      -2.6144      2.00000
    251      -2.5990      2.00000
    252      -2.5585      2.00000
    253      -2.5505      2.00000
    254      -2.5303      2.00000
    255      -2.5281      2.00000
    256      -2.5199      2.00000
    257      -2.4713      2.00000
    258      -2.4585      2.00000
    259      -2.4403      2.00000
    260      -2.4374      2.00000
    261      -2.3596      2.00000
    262      -2.3563      2.00000
    263      -2.3486      2.00000
    264      -2.3410      2.00000
    265      -2.3326      2.00000
    266      -2.3195      2.00000
    267      -2.2958      2.00000
    268      -2.2938      2.00000
    269      -2.2892      2.00000
    270      -2.2143      2.00000
    271      -2.1920      2.00000
    272      -2.1906      2.00000
    273      -2.1655      2.00000
    274      -2.1643      2.00000
    275      -2.0882      2.00000
    276      -1.9463      2.00000
    277      -1.6286      2.00000
    278      -1.4457      2.00000
    279      -1.3571      2.00000
    280      -1.2849      2.00000
    281      -1.1421      2.00000
    282      -1.0514      2.00000
    283      -1.0432      2.00000
    284      -0.9988      2.00000
    285      -0.9464      2.00000
    286      -0.8993      2.00000
    287      -0.8962      2.00000
    288      -0.8653      2.00000
    289      -0.8408      2.00000
    290      -0.8255      2.00000
    291      -0.8001      2.00000
    292      -0.7471      2.00000
    293      -0.7255      2.00000
    294      -0.7111      2.00000
    295      -0.7013      2.00000
    296      -0.6766      2.00000
    297      -0.6317      2.00000
    298      -0.6190      2.00000
    299      -0.6072      2.00000
    300      -0.6010      2.00000
    301      -0.5777      2.00000
    302      -0.5736      2.00000
    303      -0.5375      2.00000
    304      -0.5244      2.00000
    305      -0.5180      2.00000
    306      -0.5155      2.00000
    307      -0.4562      2.00000
    308      -0.4451      2.00000
    309      -0.4314      2.00000
    310      -0.4204      2.00000
    311      -0.4060      2.00000
    312      -0.4019      2.00000
    313      -0.3931      2.00000
    314      -0.3820      2.00000
    315      -0.3787      2.00000
    316      -0.3555      2.00000
    317      -0.3062      2.00000
    318      -0.2949      2.00000
    319      -0.2793      2.00000
    320      -0.2759      2.00000
    321      -0.2512      2.00000
    322      -0.2453      2.00000
    323      -0.2376      2.00000
    324      -0.2345      2.00000
    325      -0.1813      2.00000
    326      -0.1778      2.00000
    327      -0.1721      2.00000
    328      -0.1277      2.00000
    329      -0.1195      2.00000
    330      -0.1142      2.00000
    331      -0.1066      2.00000
    332      -0.1014      2.00000
    333      -0.0902      2.00000
    334      -0.0827      2.00000
    335      -0.0350      2.00000
    336      -0.0138      2.00000
    337      -0.0040      2.00000
    338       0.0089      2.00000
    339       0.0954      2.00000
    340       0.1042      2.00000
    341       0.1111      2.00000
    342       0.1258      2.00000
    343       0.1394      2.00000
    344       0.1570      2.00000
    345       0.1959      2.00000
    346       0.1989      2.00000
    347       0.2137      2.00000
    348       0.2224      2.00000
    349       0.2485      2.00000
    350       0.2560      2.00000
    351       0.2658      2.00000
    352       0.2919      2.00000
    353       0.2980      2.00000
    354       0.3170      2.00000
    355       0.3686      2.00000
    356       0.3764      2.00000
    357       0.3966      2.00000
    358       0.4017      2.00000
    359       0.4155      2.00000
    360       0.4285      2.00000
    361       0.4440      2.00000
    362       0.4466      2.00000
    363       0.5160      2.00000
    364       0.5179      2.00000
    365       0.5711      2.00000
    366       0.6484      2.00000
    367       0.6512      2.00000
    368       0.7313      2.00000
    369       0.7768      2.00000
    370       0.8183      2.00000
    371       0.8429      2.00000
    372       0.8808      2.00000
    373       0.8896      2.00000
    374       0.9081      2.00000
    375       0.9547      2.00000
    376       0.9847      2.00000
    377       0.9872      2.00000
    378       1.0063      2.00000
    379       1.0325      2.00000
    380       1.0717      2.00000
    381       1.0944      2.00000
    382       1.1180      2.00000
    383       1.1345      2.00000
    384       1.1384      2.00000
    385       1.1568      2.00000
    386       1.1634      2.00000
    387       1.2173      2.00000
    388       1.2230      2.00000
    389       1.2335      2.00000
    390       1.2419      2.00000
    391       1.2593      2.00000
    392       1.2679      2.00000
    393       1.2767      2.00000
    394       1.2815      2.00000
    395       1.3276      2.00000
    396       1.3372      2.00000
    397       1.3763      2.00000
    398       1.3920      2.00000
    399       1.4232      2.00000
    400       1.4384      2.00000
    401       1.4474      2.00000
    402       1.4572      2.00000
    403       1.4630      2.00000
    404       1.4679      2.00000
    405       1.4790      2.00000
    406       1.4978      2.00000
    407       1.5063      2.00000
    408       1.5379      2.00000
    409       1.5508      2.00000
    410       1.5569      2.00000
    411       1.5752      2.00000
    412       1.5816      2.00000
    413       1.6012      2.00000
    414       1.6097      2.00000
    415       1.6491      2.00000
    416       1.6506      2.00000
    417       1.6643      2.00000
    418       1.6902      2.00000
    419       1.7150      2.00000
    420       1.7439      2.00000
    421       1.7516      2.00000
    422       1.7862      2.00000
    423       1.8075      2.00000
    424       1.8105      2.00000
    425       1.8351      2.00000
    426       1.8791      2.00000
    427       1.9105      2.00000
    428       1.9165      2.00000
    429       1.9243      2.00000
    430       1.9908      2.00000
    431       1.9925      2.00000
    432       2.0133      2.00000
    433       6.8309      0.00000
    434       7.6313      0.00000
    435       7.7270      0.00000
    436       8.0611      0.00000
    437       8.1492      0.00000
    438       8.2007      0.00000
    439       8.2285      0.00000
    440       8.4028      0.00000
    441       8.4527      0.00000
    442       8.4982      0.00000
    443       8.5231      0.00000
    444       8.5591      0.00000
    445       8.5680      0.00000
    446       8.5758      0.00000
    447       8.6109      0.00000
    448       8.6614      0.00000
    449       8.6744      0.00000
    450       8.7012      0.00000
    451       8.7121      0.00000
    452       8.7512      0.00000
    453       8.7665      0.00000
    454       8.7707      0.00000
    455       8.8338      0.00000
    456       8.8444      0.00000
    457       8.8594      0.00000
    458       8.8616      0.00000
    459       8.9029      0.00000
    460       8.9292      0.00000
    461       8.9382      0.00000
    462       8.9499      0.00000
    463       8.9616      0.00000
    464       8.9765      0.00000
    465       8.9892      0.00000
    466       8.9976      0.00000
    467       9.0428      0.00000
    468       9.0768      0.00000
    469       9.1159      0.00000
    470       9.1249      0.00000
    471       9.1398      0.00000
    472       9.1683      0.00000
    473       9.1795      0.00000
    474       9.2048      0.00000
    475       9.2197      0.00000
    476       9.2361      0.00000
    477       9.2676      0.00000
    478       9.2728      0.00000
    479       9.2903      0.00000
    480       9.3103      0.00000
    481       9.3136      0.00000
    482       9.3217      0.00000
    483       9.3305      0.00000
    484       9.3516      0.00000
    485       9.3641      0.00000
    486       9.3898      0.00000
    487       9.4011      0.00000
    488       9.4212      0.00000
    489       9.4459      0.00000
    490       9.4548      0.00000
    491       9.4624      0.00000
    492       9.4791      0.00000
    493       9.4879      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5216      0.00000
    497       9.5351      0.00000
    498       9.5518      0.00000
    499       9.5825      0.00000
    500       9.5895      0.00000
    501       9.6014      0.00000
    502       9.6259      0.00000
    503       9.6291      0.00000
    504       9.6548      0.00000
    505       9.6674      0.00000
    506       9.6776      0.00000
    507       9.6846      0.00000
    508       9.6972      0.00000
    509       9.7093      0.00000
    510       9.7272      0.00000
    511       9.7386      0.00000
    512       9.7492      0.00000
    513       9.7627      0.00000
    514       9.7816      0.00000
    515       9.8010      0.00000
    516       9.8073      0.00000
    517       9.8179      0.00000
    518       9.8372      0.00000
    519       9.8558      0.00000
    520       9.8610      0.00000
    521       9.8795      0.00000
    522       9.8881      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2887      2.00000
      3     -36.2111      2.00000
      4     -36.1547      2.00000
      5     -36.1496      2.00000
      6     -36.1474      2.00000
      7     -36.0897      2.00000
      8     -35.9533      2.00000
      9     -35.8927      2.00000
     10     -35.8916      2.00000
     11     -35.8596      2.00000
     12     -35.8294      2.00000
     13     -35.7693      2.00000
     14     -35.7598      2.00000
     15     -35.7474      2.00000
     16     -35.7409      2.00000
     17     -35.7275      2.00000
     18     -35.7194      2.00000
     19     -35.6915      2.00000
     20     -35.6834      2.00000
     21     -35.6486      2.00000
     22     -35.5390      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5137      2.00000
     26     -35.5045      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.8021      2.00000
     32     -18.6931      2.00000
     33     -18.5620      2.00000
     34     -18.3710      2.00000
     35     -18.3529      2.00000
     36     -18.3208      2.00000
     37     -18.3143      2.00000
     38     -18.2545      2.00000
     39     -18.2365      2.00000
     40     -18.1967      2.00000
     41     -18.1111      2.00000
     42     -18.1052      2.00000
     43     -18.0435      2.00000
     44     -18.0312      2.00000
     45     -18.0094      2.00000
     46     -17.9921      2.00000
     47     -17.9823      2.00000
     48     -17.9137      2.00000
     49     -17.8499      2.00000
     50     -17.6747      2.00000
     51     -17.6414      2.00000
     52     -17.5380      2.00000
     53     -17.5247      2.00000
     54     -17.5051      2.00000
     55     -17.4764      2.00000
     56     -17.4510      2.00000
     57     -17.3910      2.00000
     58     -17.3691      2.00000
     59     -17.3353      2.00000
     60     -17.3253      2.00000
     61     -17.3142      2.00000
     62     -17.3020      2.00000
     63     -17.2872      2.00000
     64     -17.2288      2.00000
     65     -17.2140      2.00000
     66     -17.2050      2.00000
     67     -17.2003      2.00000
     68     -17.1835      2.00000
     69     -17.1783      2.00000
     70     -17.1668      2.00000
     71     -17.1514      2.00000
     72     -17.1459      2.00000
     73     -17.1215      2.00000
     74     -17.1099      2.00000
     75     -17.0821      2.00000
     76     -17.0699      2.00000
     77     -17.0650      2.00000
     78     -17.0407      2.00000
     79     -17.0404      2.00000
     80     -17.0221      2.00000
     81     -17.0172      2.00000
     82     -17.0103      2.00000
     83     -16.9969      2.00000
     84     -16.9905      2.00000
     85     -16.9809      2.00000
     86     -16.9674      2.00000
     87     -16.9632      2.00000
     88     -16.9578      2.00000
     89     -16.9460      2.00000
     90     -16.9294      2.00000
     91     -16.9214      2.00000
     92     -16.9154      2.00000
     93     -16.9001      2.00000
     94     -16.8928      2.00000
     95     -16.8824      2.00000
     96     -16.8612      2.00000
     97     -16.8570      2.00000
     98     -16.8490      2.00000
     99     -16.8411      2.00000
    100     -16.8235      2.00000
    101     -16.8180      2.00000
    102     -16.8087      2.00000
    103     -16.8069      2.00000
    104     -16.7920      2.00000
    105     -16.7840      2.00000
    106     -16.7748      2.00000
    107     -16.7593      2.00000
    108     -16.7537      2.00000
    109     -16.7452      2.00000
    110     -16.7416      2.00000
    111     -16.7293      2.00000
    112     -16.7135      2.00000
    113     -16.7058      2.00000
    114     -16.7039      2.00000
    115     -16.6907      2.00000
    116     -16.6878      2.00000
    117     -16.6735      2.00000
    118     -16.6689      2.00000
    119     -16.6479      2.00000
    120     -16.6325      2.00000
    121     -16.6242      2.00000
    122     -16.6208      2.00000
    123     -16.5985      2.00000
    124     -16.5884      2.00000
    125     -16.5798      2.00000
    126     -16.5718      2.00000
    127     -16.5669      2.00000
    128     -16.5539      2.00000
    129     -16.5482      2.00000
    130     -16.5370      2.00000
    131     -16.5287      2.00000
    132     -16.4807      2.00000
    133     -16.4666      2.00000
    134     -16.4355      2.00000
    135     -16.4265      2.00000
    136     -16.4027      2.00000
    137     -16.3942      2.00000
    138     -16.3639      2.00000
    139     -16.3348      2.00000
    140     -15.8684      2.00000
    141     -15.7640      2.00000
    142     -15.7460      2.00000
    143     -15.6712      2.00000
    144     -15.5784      2.00000
    145     -15.5458      2.00000
    146     -15.5258      2.00000
    147     -15.4930      2.00000
    148     -15.4590      2.00000
    149     -15.4063      2.00000
    150     -15.3914      2.00000
    151     -15.3760      2.00000
    152     -15.3680      2.00000
    153     -15.3583      2.00000
    154     -15.3419      2.00000
    155     -15.3020      2.00000
    156     -15.2905      2.00000
    157     -15.2797      2.00000
    158     -15.2464      2.00000
    159     -15.2135      2.00000
    160     -15.2058      2.00000
    161     -15.1998      2.00000
    162     -15.1969      2.00000
    163     -15.1902      2.00000
    164     -15.1791      2.00000
    165     -15.1734      2.00000
    166     -15.1676      2.00000
    167     -15.1508      2.00000
    168     -15.1401      2.00000
    169     -15.1074      2.00000
    170     -15.0953      2.00000
    171     -15.0775      2.00000
    172     -15.0694      2.00000
    173     -15.0498      2.00000
    174     -15.0404      2.00000
    175     -15.0302      2.00000
    176     -15.0074      2.00000
    177     -14.9935      2.00000
    178     -14.9851      2.00000
    179     -14.9765      2.00000
    180     -14.9547      2.00000
    181     -14.9375      2.00000
    182     -14.9213      2.00000
    183     -14.9096      2.00000
    184     -14.8949      2.00000
    185     -14.8821      2.00000
    186     -14.8676      2.00000
    187     -14.8561      2.00000
    188     -14.8450      2.00000
    189     -14.8295      2.00000
    190     -14.8227      2.00000
    191     -14.7903      2.00000
    192     -14.7646      2.00000
    193     -14.7558      2.00000
    194     -14.7441      2.00000
    195     -14.7237      2.00000
    196     -14.5572      2.00000
    197     -14.5272      2.00000
    198     -14.4508      2.00000
    199      -6.5239      2.00000
    200      -5.4179      2.00000
    201      -5.3301      2.00000
    202      -5.2444      2.00000
    203      -5.0847      2.00000
    204      -5.0790      2.00000
    205      -4.9959      2.00000
    206      -4.9763      2.00000
    207      -4.9553      2.00000
    208      -4.9351      2.00000
    209      -4.8815      2.00000
    210      -4.8024      2.00000
    211      -4.7879      2.00000
    212      -4.7455      2.00000
    213      -4.6980      2.00000
    214      -4.6777      2.00000
    215      -4.6642      2.00000
    216      -4.6003      2.00000
    217      -4.5332      2.00000
    218      -3.6995      2.00000
    219      -3.4699      2.00000
    220      -3.3758      2.00000
    221      -3.2529      2.00000
    222      -3.2046      2.00000
    223      -3.1527      2.00000
    224      -3.1329      2.00000
    225      -3.1102      2.00000
    226      -3.0917      2.00000
    227      -3.0586      2.00000
    228      -3.0143      2.00000
    229      -3.0025      2.00000
    230      -2.9610      2.00000
    231      -2.9567      2.00000
    232      -2.9514      2.00000
    233      -2.9351      2.00000
    234      -2.8975      2.00000
    235      -2.8567      2.00000
    236      -2.8331      2.00000
    237      -2.7899      2.00000
    238      -2.7727      2.00000
    239      -2.7682      2.00000
    240      -2.7359      2.00000
    241      -2.7275      2.00000
    242      -2.7201      2.00000
    243      -2.7003      2.00000
    244      -2.6951      2.00000
    245      -2.6901      2.00000
    246      -2.6673      2.00000
    247      -2.6412      2.00000
    248      -2.6303      2.00000
    249      -2.6229      2.00000
    250      -2.5883      2.00000
    251      -2.5804      2.00000
    252      -2.5780      2.00000
    253      -2.5655      2.00000
    254      -2.5327      2.00000
    255      -2.5106      2.00000
    256      -2.4910      2.00000
    257      -2.4792      2.00000
    258      -2.4438      2.00000
    259      -2.4185      2.00000
    260      -2.3927      2.00000
    261      -2.3888      2.00000
    262      -2.3747      2.00000
    263      -2.3413      2.00000
    264      -2.3325      2.00000
    265      -2.2947      2.00000
    266      -2.2870      2.00000
    267      -2.2505      2.00000
    268      -2.2155      2.00000
    269      -2.2005      2.00000
    270      -2.1855      2.00000
    271      -2.1749      2.00000
    272      -2.1485      2.00000
    273      -2.1220      2.00000
    274      -2.0788      2.00000
    275      -2.0230      2.00000
    276      -1.9482      2.00000
    277      -1.6216      2.00000
    278      -1.4772      2.00000
    279      -1.2258      2.00000
    280      -1.1518      2.00000
    281      -1.0898      2.00000
    282      -1.0336      2.00000
    283      -1.0019      2.00000
    284      -0.9882      2.00000
    285      -0.9585      2.00000
    286      -0.8684      2.00000
    287      -0.8503      2.00000
    288      -0.8366      2.00000
    289      -0.8093      2.00000
    290      -0.7851      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7336      2.00000
    294      -0.7212      2.00000
    295      -0.6901      2.00000
    296      -0.6821      2.00000
    297      -0.6765      2.00000
    298      -0.6358      2.00000
    299      -0.6215      2.00000
    300      -0.6077      2.00000
    301      -0.5834      2.00000
    302      -0.5591      2.00000
    303      -0.5513      2.00000
    304      -0.5431      2.00000
    305      -0.5329      2.00000
    306      -0.4892      2.00000
    307      -0.4637      2.00000
    308      -0.4568      2.00000
    309      -0.4474      2.00000
    310      -0.4274      2.00000
    311      -0.4082      2.00000
    312      -0.3807      2.00000
    313      -0.3696      2.00000
    314      -0.3627      2.00000
    315      -0.3448      2.00000
    316      -0.3344      2.00000
    317      -0.3076      2.00000
    318      -0.3016      2.00000
    319      -0.2889      2.00000
    320      -0.2827      2.00000
    321      -0.2619      2.00000
    322      -0.2345      2.00000
    323      -0.2320      2.00000
    324      -0.2236      2.00000
    325      -0.2170      2.00000
    326      -0.1945      2.00000
    327      -0.1819      2.00000
    328      -0.1656      2.00000
    329      -0.1595      2.00000
    330      -0.1316      2.00000
    331      -0.1196      2.00000
    332      -0.1178      2.00000
    333      -0.0876      2.00000
    334      -0.0760      2.00000
    335      -0.0527      2.00000
    336      -0.0267      2.00000
    337      -0.0015      2.00000
    338       0.0080      2.00000
    339       0.0317      2.00000
    340       0.0417      2.00000
    341       0.0588      2.00000
    342       0.0750      2.00000
    343       0.0840      2.00000
    344       0.1243      2.00000
    345       0.1519      2.00000
    346       0.1756      2.00000
    347       0.2016      2.00000
    348       0.2111      2.00000
    349       0.2259      2.00000
    350       0.2331      2.00000
    351       0.2560      2.00000
    352       0.2782      2.00000
    353       0.3008      2.00000
    354       0.3293      2.00000
    355       0.3446      2.00000
    356       0.3770      2.00000
    357       0.4098      2.00000
    358       0.4238      2.00000
    359       0.4595      2.00000
    360       0.4746      2.00000
    361       0.4914      2.00000
    362       0.5308      2.00000
    363       0.5476      2.00000
    364       0.5572      2.00000
    365       0.6506      2.00000
    366       0.6709      2.00000
    367       0.6811      2.00000
    368       0.7042      2.00000
    369       0.7220      2.00000
    370       0.7589      2.00000
    371       0.8360      2.00000
    372       0.8572      2.00000
    373       0.9065      2.00000
    374       0.9227      2.00000
    375       0.9749      2.00000
    376       1.0059      2.00000
    377       1.0135      2.00000
    378       1.0486      2.00000
    379       1.0543      2.00000
    380       1.0917      2.00000
    381       1.1068      2.00000
    382       1.1139      2.00000
    383       1.1555      2.00000
    384       1.1649      2.00000
    385       1.1907      2.00000
    386       1.1994      2.00000
    387       1.2199      2.00000
    388       1.2336      2.00000
    389       1.2515      2.00000
    390       1.2658      2.00000
    391       1.2724      2.00000
    392       1.2877      2.00000
    393       1.2925      2.00000
    394       1.3178      2.00000
    395       1.3379      2.00000
    396       1.3459      2.00000
    397       1.3679      2.00000
    398       1.3724      2.00000
    399       1.3965      2.00000
    400       1.4026      2.00000
    401       1.4125      2.00000
    402       1.4317      2.00000
    403       1.4410      2.00000
    404       1.4693      2.00000
    405       1.4761      2.00000
    406       1.4834      2.00000
    407       1.4977      2.00000
    408       1.5088      2.00000
    409       1.5124      2.00000
    410       1.5424      2.00000
    411       1.5522      2.00000
    412       1.5694      2.00000
    413       1.6005      2.00000
    414       1.6140      2.00000
    415       1.6152      2.00000
    416       1.6263      2.00000
    417       1.6503      2.00000
    418       1.6529      2.00000
    419       1.6920      2.00000
    420       1.6998      2.00000
    421       1.7148      2.00000
    422       1.7467      2.00000
    423       1.7655      2.00000
    424       1.7874      2.00000
    425       1.8030      2.00000
    426       1.8239      2.00000
    427       1.8291      2.00000
    428       1.8786      2.00000
    429       1.9334      2.00000
    430       1.9698      2.00000
    431       1.9912      2.00000
    432       2.0454      2.00000
    433       7.2612      0.00000
    434       7.9485      0.00000
    435       8.0174      0.00000
    436       8.0663      0.00000
    437       8.0817      0.00000
    438       8.1608      0.00000
    439       8.2391      0.00000
    440       8.3484      0.00000
    441       8.4088      0.00000
    442       8.4376      0.00000
    443       8.4787      0.00000
    444       8.5080      0.00000
    445       8.5728      0.00000
    446       8.5940      0.00000
    447       8.6082      0.00000
    448       8.6273      0.00000
    449       8.6630      0.00000
    450       8.6702      0.00000
    451       8.7172      0.00000
    452       8.7412      0.00000
    453       8.7664      0.00000
    454       8.8025      0.00000
    455       8.8129      0.00000
    456       8.8293      0.00000
    457       8.8630      0.00000
    458       8.8831      0.00000
    459       8.9053      0.00000
    460       8.9155      0.00000
    461       8.9499      0.00000
    462       8.9783      0.00000
    463       8.9961      0.00000
    464       9.0057      0.00000
    465       9.0334      0.00000
    466       9.0432      0.00000
    467       9.0701      0.00000
    468       9.0889      0.00000
    469       9.1114      0.00000
    470       9.1270      0.00000
    471       9.1468      0.00000
    472       9.1665      0.00000
    473       9.1764      0.00000
    474       9.2038      0.00000
    475       9.2209      0.00000
    476       9.2296      0.00000
    477       9.2388      0.00000
    478       9.2559      0.00000
    479       9.2593      0.00000
    480       9.2723      0.00000
    481       9.3010      0.00000
    482       9.3135      0.00000
    483       9.3326      0.00000
    484       9.3379      0.00000
    485       9.3662      0.00000
    486       9.3712      0.00000
    487       9.3985      0.00000
    488       9.4035      0.00000
    489       9.4164      0.00000
    490       9.4223      0.00000
    491       9.4365      0.00000
    492       9.4417      0.00000
    493       9.4628      0.00000
    494       9.4823      0.00000
    495       9.4942      0.00000
    496       9.5099      0.00000
    497       9.5289      0.00000
    498       9.5331      0.00000
    499       9.5533      0.00000
    500       9.5648      0.00000
    501       9.5724      0.00000
    502       9.6029      0.00000
    503       9.6093      0.00000
    504       9.6141      0.00000
    505       9.6242      0.00000
    506       9.6392      0.00000
    507       9.6447      0.00000
    508       9.6595      0.00000
    509       9.6789      0.00000
    510       9.6866      0.00000
    511       9.7082      0.00000
    512       9.7123      0.00000
    513       9.7137      0.00000
    514       9.7315      0.00000
    515       9.7660      0.00000
    516       9.7806      0.00000
    517       9.8054      0.00000
    518       9.8223      0.00000
    519       9.8432      0.00000
    520       9.8506      0.00000
    521       9.8574      0.00000
    522       9.8822      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2888      2.00000
      3     -36.2111      2.00000
      4     -36.1547      2.00000
      5     -36.1496      2.00000
      6     -36.1474      2.00000
      7     -36.0897      2.00000
      8     -35.9533      2.00000
      9     -35.8927      2.00000
     10     -35.8916      2.00000
     11     -35.8596      2.00000
     12     -35.8294      2.00000
     13     -35.7693      2.00000
     14     -35.7598      2.00000
     15     -35.7474      2.00000
     16     -35.7409      2.00000
     17     -35.7275      2.00000
     18     -35.7194      2.00000
     19     -35.6915      2.00000
     20     -35.6834      2.00000
     21     -35.6486      2.00000
     22     -35.5390      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5137      2.00000
     26     -35.5045      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.8101      2.00000
     32     -18.6508      2.00000
     33     -18.6007      2.00000
     34     -18.3719      2.00000
     35     -18.3513      2.00000
     36     -18.3207      2.00000
     37     -18.3080      2.00000
     38     -18.2611      2.00000
     39     -18.2287      2.00000
     40     -18.2058      2.00000
     41     -18.1141      2.00000
     42     -18.1033      2.00000
     43     -18.0372      2.00000
     44     -18.0311      2.00000
     45     -18.0168      2.00000
     46     -17.9948      2.00000
     47     -17.9832      2.00000
     48     -17.9113      2.00000
     49     -17.8505      2.00000
     50     -17.6519      2.00000
     51     -17.6285      2.00000
     52     -17.5706      2.00000
     53     -17.5233      2.00000
     54     -17.4870      2.00000
     55     -17.4676      2.00000
     56     -17.4293      2.00000
     57     -17.4174      2.00000
     58     -17.3929      2.00000
     59     -17.3530      2.00000
     60     -17.3283      2.00000
     61     -17.3091      2.00000
     62     -17.2996      2.00000
     63     -17.2657      2.00000
     64     -17.2223      2.00000
     65     -17.2158      2.00000
     66     -17.2103      2.00000
     67     -17.2041      2.00000
     68     -17.1918      2.00000
     69     -17.1822      2.00000
     70     -17.1685      2.00000
     71     -17.1615      2.00000
     72     -17.1320      2.00000
     73     -17.1214      2.00000
     74     -17.1001      2.00000
     75     -17.0776      2.00000
     76     -17.0731      2.00000
     77     -17.0569      2.00000
     78     -17.0466      2.00000
     79     -17.0400      2.00000
     80     -17.0271      2.00000
     81     -17.0149      2.00000
     82     -17.0078      2.00000
     83     -17.0006      2.00000
     84     -16.9853      2.00000
     85     -16.9752      2.00000
     86     -16.9702      2.00000
     87     -16.9662      2.00000
     88     -16.9605      2.00000
     89     -16.9535      2.00000
     90     -16.9379      2.00000
     91     -16.9192      2.00000
     92     -16.9122      2.00000
     93     -16.8959      2.00000
     94     -16.8857      2.00000
     95     -16.8788      2.00000
     96     -16.8658      2.00000
     97     -16.8557      2.00000
     98     -16.8449      2.00000
     99     -16.8438      2.00000
    100     -16.8259      2.00000
    101     -16.8214      2.00000
    102     -16.8134      2.00000
    103     -16.7912      2.00000
    104     -16.7903      2.00000
    105     -16.7836      2.00000
    106     -16.7757      2.00000
    107     -16.7671      2.00000
    108     -16.7541      2.00000
    109     -16.7472      2.00000
    110     -16.7377      2.00000
    111     -16.7356      2.00000
    112     -16.7215      2.00000
    113     -16.7085      2.00000
    114     -16.6961      2.00000
    115     -16.6942      2.00000
    116     -16.6887      2.00000
    117     -16.6800      2.00000
    118     -16.6583      2.00000
    119     -16.6449      2.00000
    120     -16.6346      2.00000
    121     -16.6271      2.00000
    122     -16.6136      2.00000
    123     -16.5937      2.00000
    124     -16.5935      2.00000
    125     -16.5768      2.00000
    126     -16.5692      2.00000
    127     -16.5648      2.00000
    128     -16.5531      2.00000
    129     -16.5473      2.00000
    130     -16.5363      2.00000
    131     -16.5281      2.00000
    132     -16.4905      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4299      2.00000
    136     -16.3995      2.00000
    137     -16.3959      2.00000
    138     -16.3608      2.00000
    139     -16.3355      2.00000
    140     -15.8638      2.00000
    141     -15.7561      2.00000
    142     -15.7266      2.00000
    143     -15.6879      2.00000
    144     -15.5986      2.00000
    145     -15.5581      2.00000
    146     -15.5337      2.00000
    147     -15.4942      2.00000
    148     -15.4427      2.00000
    149     -15.4068      2.00000
    150     -15.3930      2.00000
    151     -15.3834      2.00000
    152     -15.3730      2.00000
    153     -15.3500      2.00000
    154     -15.3306      2.00000
    155     -15.3162      2.00000
    156     -15.2852      2.00000
    157     -15.2696      2.00000
    158     -15.2384      2.00000
    159     -15.2207      2.00000
    160     -15.2150      2.00000
    161     -15.1999      2.00000
    162     -15.1952      2.00000
    163     -15.1841      2.00000
    164     -15.1792      2.00000
    165     -15.1741      2.00000
    166     -15.1644      2.00000
    167     -15.1548      2.00000
    168     -15.1352      2.00000
    169     -15.1093      2.00000
    170     -15.0949      2.00000
    171     -15.0763      2.00000
    172     -15.0694      2.00000
    173     -15.0477      2.00000
    174     -15.0400      2.00000
    175     -15.0275      2.00000
    176     -15.0045      2.00000
    177     -14.9982      2.00000
    178     -14.9896      2.00000
    179     -14.9761      2.00000
    180     -14.9599      2.00000
    181     -14.9334      2.00000
    182     -14.9226      2.00000
    183     -14.9123      2.00000
    184     -14.8912      2.00000
    185     -14.8876      2.00000
    186     -14.8653      2.00000
    187     -14.8551      2.00000
    188     -14.8407      2.00000
    189     -14.8317      2.00000
    190     -14.8201      2.00000
    191     -14.7905      2.00000
    192     -14.7650      2.00000
    193     -14.7568      2.00000
    194     -14.7424      2.00000
    195     -14.7250      2.00000
    196     -14.5577      2.00000
    197     -14.5267      2.00000
    198     -14.4508      2.00000
    199      -6.5216      2.00000
    200      -5.4197      2.00000
    201      -5.3056      2.00000
    202      -5.2816      2.00000
    203      -5.0865      2.00000
    204      -5.0714      2.00000
    205      -4.9890      2.00000
    206      -4.9647      2.00000
    207      -4.9592      2.00000
    208      -4.9387      2.00000
    209      -4.8813      2.00000
    210      -4.7986      2.00000
    211      -4.7889      2.00000
    212      -4.7484      2.00000
    213      -4.7045      2.00000
    214      -4.6748      2.00000
    215      -4.6628      2.00000
    216      -4.6001      2.00000
    217      -4.5340      2.00000
    218      -3.6498      2.00000
    219      -3.4714      2.00000
    220      -3.3986      2.00000
    221      -3.2720      2.00000
    222      -3.2473      2.00000
    223      -3.1917      2.00000
    224      -3.1379      2.00000
    225      -3.0885      2.00000
    226      -3.0617      2.00000
    227      -3.0481      2.00000
    228      -3.0063      2.00000
    229      -2.9840      2.00000
    230      -2.9716      2.00000
    231      -2.9653      2.00000
    232      -2.9551      2.00000
    233      -2.9198      2.00000
    234      -2.9100      2.00000
    235      -2.8601      2.00000
    236      -2.8257      2.00000
    237      -2.7968      2.00000
    238      -2.7885      2.00000
    239      -2.7634      2.00000
    240      -2.7350      2.00000
    241      -2.7271      2.00000
    242      -2.7193      2.00000
    243      -2.7096      2.00000
    244      -2.6975      2.00000
    245      -2.6899      2.00000
    246      -2.6838      2.00000
    247      -2.6492      2.00000
    248      -2.6208      2.00000
    249      -2.6146      2.00000
    250      -2.5867      2.00000
    251      -2.5714      2.00000
    252      -2.5669      2.00000
    253      -2.5525      2.00000
    254      -2.5357      2.00000
    255      -2.5103      2.00000
    256      -2.4905      2.00000
    257      -2.4762      2.00000
    258      -2.4449      2.00000
    259      -2.4198      2.00000
    260      -2.3921      2.00000
    261      -2.3841      2.00000
    262      -2.3721      2.00000
    263      -2.3440      2.00000
    264      -2.3281      2.00000
    265      -2.3066      2.00000
    266      -2.2784      2.00000
    267      -2.2522      2.00000
    268      -2.2176      2.00000
    269      -2.1961      2.00000
    270      -2.1868      2.00000
    271      -2.1751      2.00000
    272      -2.1437      2.00000
    273      -2.1223      2.00000
    274      -2.0817      2.00000
    275      -2.0197      2.00000
    276      -1.9500      2.00000
    277      -1.6215      2.00000
    278      -1.4373      2.00000
    279      -1.2241      2.00000
    280      -1.1621      2.00000
    281      -1.0978      2.00000
    282      -1.0637      2.00000
    283      -1.0004      2.00000
    284      -0.9853      2.00000
    285      -0.9603      2.00000
    286      -0.8735      2.00000
    287      -0.8530      2.00000
    288      -0.8425      2.00000
    289      -0.8033      2.00000
    290      -0.7891      2.00000
    291      -0.7675      2.00000
    292      -0.7458      2.00000
    293      -0.7399      2.00000
    294      -0.7242      2.00000
    295      -0.6891      2.00000
    296      -0.6741      2.00000
    297      -0.6592      2.00000
    298      -0.6409      2.00000
    299      -0.6331      2.00000
    300      -0.6199      2.00000
    301      -0.6009      2.00000
    302      -0.5599      2.00000
    303      -0.5477      2.00000
    304      -0.5439      2.00000
    305      -0.5400      2.00000
    306      -0.4926      2.00000
    307      -0.4767      2.00000
    308      -0.4502      2.00000
    309      -0.4477      2.00000
    310      -0.4214      2.00000
    311      -0.3910      2.00000
    312      -0.3830      2.00000
    313      -0.3786      2.00000
    314      -0.3639      2.00000
    315      -0.3413      2.00000
    316      -0.3238      2.00000
    317      -0.3077      2.00000
    318      -0.3016      2.00000
    319      -0.2856      2.00000
    320      -0.2803      2.00000
    321      -0.2694      2.00000
    322      -0.2407      2.00000
    323      -0.2377      2.00000
    324      -0.2268      2.00000
    325      -0.2159      2.00000
    326      -0.2031      2.00000
    327      -0.1817      2.00000
    328      -0.1578      2.00000
    329      -0.1527      2.00000
    330      -0.1406      2.00000
    331      -0.1215      2.00000
    332      -0.1139      2.00000
    333      -0.0829      2.00000
    334      -0.0685      2.00000
    335      -0.0435      2.00000
    336      -0.0157      2.00000
    337      -0.0080      2.00000
    338       0.0125      2.00000
    339       0.0203      2.00000
    340       0.0518      2.00000
    341       0.0639      2.00000
    342       0.0738      2.00000
    343       0.0791      2.00000
    344       0.1361      2.00000
    345       0.1538      2.00000
    346       0.1606      2.00000
    347       0.2029      2.00000
    348       0.2057      2.00000
    349       0.2287      2.00000
    350       0.2439      2.00000
    351       0.2537      2.00000
    352       0.2783      2.00000
    353       0.3015      2.00000
    354       0.3354      2.00000
    355       0.3424      2.00000
    356       0.3834      2.00000
    357       0.4023      2.00000
    358       0.4302      2.00000
    359       0.4507      2.00000
    360       0.4790      2.00000
    361       0.4911      2.00000
    362       0.5197      2.00000
    363       0.5512      2.00000
    364       0.5594      2.00000
    365       0.6551      2.00000
    366       0.6800      2.00000
    367       0.6984      2.00000
    368       0.7109      2.00000
    369       0.7258      2.00000
    370       0.7517      2.00000
    371       0.8264      2.00000
    372       0.8667      2.00000
    373       0.9062      2.00000
    374       0.9525      2.00000
    375       0.9558      2.00000
    376       0.9966      2.00000
    377       1.0096      2.00000
    378       1.0434      2.00000
    379       1.0578      2.00000
    380       1.0880      2.00000
    381       1.1019      2.00000
    382       1.1305      2.00000
    383       1.1381      2.00000
    384       1.1498      2.00000
    385       1.1804      2.00000
    386       1.2155      2.00000
    387       1.2172      2.00000
    388       1.2429      2.00000
    389       1.2466      2.00000
    390       1.2598      2.00000
    391       1.2647      2.00000
    392       1.2889      2.00000
    393       1.3048      2.00000
    394       1.3256      2.00000
    395       1.3340      2.00000
    396       1.3473      2.00000
    397       1.3720      2.00000
    398       1.3765      2.00000
    399       1.3848      2.00000
    400       1.4147      2.00000
    401       1.4188      2.00000
    402       1.4337      2.00000
    403       1.4448      2.00000
    404       1.4526      2.00000
    405       1.4700      2.00000
    406       1.4846      2.00000
    407       1.4974      2.00000
    408       1.5084      2.00000
    409       1.5199      2.00000
    410       1.5357      2.00000
    411       1.5544      2.00000
    412       1.5793      2.00000
    413       1.5921      2.00000
    414       1.6030      2.00000
    415       1.6222      2.00000
    416       1.6250      2.00000
    417       1.6484      2.00000
    418       1.6603      2.00000
    419       1.6867      2.00000
    420       1.7026      2.00000
    421       1.7190      2.00000
    422       1.7475      2.00000
    423       1.7637      2.00000
    424       1.7891      2.00000
    425       1.8038      2.00000
    426       1.8236      2.00000
    427       1.8325      2.00000
    428       1.8756      2.00000
    429       1.9343      2.00000
    430       1.9701      2.00000
    431       1.9885      2.00000
    432       2.0458      2.00000
    433       7.2689      0.00000
    434       7.8707      0.00000
    435       8.0210      0.00000
    436       8.0785      0.00000
    437       8.1123      0.00000
    438       8.1548      0.00000
    439       8.2951      0.00000
    440       8.3745      0.00000
    441       8.3914      0.00000
    442       8.4390      0.00000
    443       8.4633      0.00000
    444       8.5082      0.00000
    445       8.5364      0.00000
    446       8.5771      0.00000
    447       8.6310      0.00000
    448       8.6431      0.00000
    449       8.6820      0.00000
    450       8.7100      0.00000
    451       8.7384      0.00000
    452       8.7477      0.00000
    453       8.7575      0.00000
    454       8.7730      0.00000
    455       8.8203      0.00000
    456       8.8379      0.00000
    457       8.8674      0.00000
    458       8.8852      0.00000
    459       8.9132      0.00000
    460       8.9203      0.00000
    461       8.9397      0.00000
    462       8.9512      0.00000
    463       8.9886      0.00000
    464       9.0113      0.00000
    465       9.0345      0.00000
    466       9.0371      0.00000
    467       9.0576      0.00000
    468       9.0858      0.00000
    469       9.1089      0.00000
    470       9.1289      0.00000
    471       9.1407      0.00000
    472       9.1452      0.00000
    473       9.1621      0.00000
    474       9.1891      0.00000
    475       9.1969      0.00000
    476       9.2164      0.00000
    477       9.2326      0.00000
    478       9.2530      0.00000
    479       9.2742      0.00000
    480       9.2867      0.00000
    481       9.2985      0.00000
    482       9.3043      0.00000
    483       9.3254      0.00000
    484       9.3404      0.00000
    485       9.3544      0.00000
    486       9.3680      0.00000
    487       9.3822      0.00000
    488       9.3861      0.00000
    489       9.4030      0.00000
    490       9.4200      0.00000
    491       9.4353      0.00000
    492       9.4450      0.00000
    493       9.4702      0.00000
    494       9.4972      0.00000
    495       9.5044      0.00000
    496       9.5226      0.00000
    497       9.5285      0.00000
    498       9.5522      0.00000
    499       9.5555      0.00000
    500       9.5622      0.00000
    501       9.5746      0.00000
    502       9.5894      0.00000
    503       9.5968      0.00000
    504       9.6179      0.00000
    505       9.6241      0.00000
    506       9.6337      0.00000
    507       9.6378      0.00000
    508       9.6495      0.00000
    509       9.6701      0.00000
    510       9.6915      0.00000
    511       9.6938      0.00000
    512       9.7179      0.00000
    513       9.7257      0.00000
    514       9.7426      0.00000
    515       9.7590      0.00000
    516       9.7770      0.00000
    517       9.8154      0.00000
    518       9.8253      0.00000
    519       9.8422      0.00000
    520       9.8573      0.00000
    521       9.8640      0.00000
    522       9.8830      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2888      2.00000
      3     -36.2111      2.00000
      4     -36.1547      2.00000
      5     -36.1496      2.00000
      6     -36.1474      2.00000
      7     -36.0897      2.00000
      8     -35.9533      2.00000
      9     -35.8927      2.00000
     10     -35.8916      2.00000
     11     -35.8596      2.00000
     12     -35.8294      2.00000
     13     -35.7693      2.00000
     14     -35.7598      2.00000
     15     -35.7474      2.00000
     16     -35.7409      2.00000
     17     -35.7275      2.00000
     18     -35.7194      2.00000
     19     -35.6915      2.00000
     20     -35.6834      2.00000
     21     -35.6486      2.00000
     22     -35.5390      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5137      2.00000
     26     -35.5045      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.7855      2.00000
     32     -18.6555      2.00000
     33     -18.6154      2.00000
     34     -18.3771      2.00000
     35     -18.3588      2.00000
     36     -18.3305      2.00000
     37     -18.2947      2.00000
     38     -18.2692      2.00000
     39     -18.2393      2.00000
     40     -18.2055      2.00000
     41     -18.1112      2.00000
     42     -18.1019      2.00000
     43     -18.0430      2.00000
     44     -18.0372      2.00000
     45     -18.0169      2.00000
     46     -17.9932      2.00000
     47     -17.9772      2.00000
     48     -17.9085      2.00000
     49     -17.8511      2.00000
     50     -17.6671      2.00000
     51     -17.5791      2.00000
     52     -17.5485      2.00000
     53     -17.5289      2.00000
     54     -17.5221      2.00000
     55     -17.4804      2.00000
     56     -17.4110      2.00000
     57     -17.3895      2.00000
     58     -17.3725      2.00000
     59     -17.3466      2.00000
     60     -17.3282      2.00000
     61     -17.3137      2.00000
     62     -17.3112      2.00000
     63     -17.2857      2.00000
     64     -17.2387      2.00000
     65     -17.2134      2.00000
     66     -17.2119      2.00000
     67     -17.2046      2.00000
     68     -17.1911      2.00000
     69     -17.1732      2.00000
     70     -17.1722      2.00000
     71     -17.1590      2.00000
     72     -17.1375      2.00000
     73     -17.1254      2.00000
     74     -17.1112      2.00000
     75     -17.0866      2.00000
     76     -17.0717      2.00000
     77     -17.0657      2.00000
     78     -17.0424      2.00000
     79     -17.0374      2.00000
     80     -17.0227      2.00000
     81     -17.0155      2.00000
     82     -17.0104      2.00000
     83     -16.9983      2.00000
     84     -16.9831      2.00000
     85     -16.9712      2.00000
     86     -16.9658      2.00000
     87     -16.9555      2.00000
     88     -16.9543      2.00000
     89     -16.9459      2.00000
     90     -16.9279      2.00000
     91     -16.9250      2.00000
     92     -16.9164      2.00000
     93     -16.9055      2.00000
     94     -16.8946      2.00000
     95     -16.8851      2.00000
     96     -16.8660      2.00000
     97     -16.8608      2.00000
     98     -16.8481      2.00000
     99     -16.8349      2.00000
    100     -16.8301      2.00000
    101     -16.8226      2.00000
    102     -16.8045      2.00000
    103     -16.7942      2.00000
    104     -16.7874      2.00000
    105     -16.7812      2.00000
    106     -16.7749      2.00000
    107     -16.7701      2.00000
    108     -16.7631      2.00000
    109     -16.7421      2.00000
    110     -16.7327      2.00000
    111     -16.7273      2.00000
    112     -16.7169      2.00000
    113     -16.7076      2.00000
    114     -16.6985      2.00000
    115     -16.6975      2.00000
    116     -16.6776      2.00000
    117     -16.6755      2.00000
    118     -16.6686      2.00000
    119     -16.6498      2.00000
    120     -16.6392      2.00000
    121     -16.6232      2.00000
    122     -16.6153      2.00000
    123     -16.5959      2.00000
    124     -16.5913      2.00000
    125     -16.5835      2.00000
    126     -16.5698      2.00000
    127     -16.5647      2.00000
    128     -16.5495      2.00000
    129     -16.5449      2.00000
    130     -16.5395      2.00000
    131     -16.5316      2.00000
    132     -16.4822      2.00000
    133     -16.4675      2.00000
    134     -16.4308      2.00000
    135     -16.4278      2.00000
    136     -16.4004      2.00000
    137     -16.3990      2.00000
    138     -16.3633      2.00000
    139     -16.3342      2.00000
    140     -15.8865      2.00000
    141     -15.7412      2.00000
    142     -15.7215      2.00000
    143     -15.6786      2.00000
    144     -15.5891      2.00000
    145     -15.5583      2.00000
    146     -15.5512      2.00000
    147     -15.4729      2.00000
    148     -15.4586      2.00000
    149     -15.4122      2.00000
    150     -15.4090      2.00000
    151     -15.3680      2.00000
    152     -15.3649      2.00000
    153     -15.3434      2.00000
    154     -15.3334      2.00000
    155     -15.3198      2.00000
    156     -15.2927      2.00000
    157     -15.2727      2.00000
    158     -15.2417      2.00000
    159     -15.2180      2.00000
    160     -15.2066      2.00000
    161     -15.2008      2.00000
    162     -15.1948      2.00000
    163     -15.1877      2.00000
    164     -15.1756      2.00000
    165     -15.1718      2.00000
    166     -15.1642      2.00000
    167     -15.1626      2.00000
    168     -15.1338      2.00000
    169     -15.1123      2.00000
    170     -15.0926      2.00000
    171     -15.0834      2.00000
    172     -15.0690      2.00000
    173     -15.0478      2.00000
    174     -15.0423      2.00000
    175     -15.0245      2.00000
    176     -15.0068      2.00000
    177     -14.9971      2.00000
    178     -14.9833      2.00000
    179     -14.9770      2.00000
    180     -14.9575      2.00000
    181     -14.9348      2.00000
    182     -14.9223      2.00000
    183     -14.9128      2.00000
    184     -14.8902      2.00000
    185     -14.8859      2.00000
    186     -14.8647      2.00000
    187     -14.8572      2.00000
    188     -14.8466      2.00000
    189     -14.8278      2.00000
    190     -14.8211      2.00000
    191     -14.7897      2.00000
    192     -14.7660      2.00000
    193     -14.7563      2.00000
    194     -14.7447      2.00000
    195     -14.7246      2.00000
    196     -14.5570      2.00000
    197     -14.5262      2.00000
    198     -14.4513      2.00000
    199      -6.5164      2.00000
    200      -5.4327      2.00000
    201      -5.3272      2.00000
    202      -5.2402      2.00000
    203      -5.0836      2.00000
    204      -5.0791      2.00000
    205      -4.9865      2.00000
    206      -4.9740      2.00000
    207      -4.9668      2.00000
    208      -4.9332      2.00000
    209      -4.8785      2.00000
    210      -4.7994      2.00000
    211      -4.7922      2.00000
    212      -4.7471      2.00000
    213      -4.7058      2.00000
    214      -4.6731      2.00000
    215      -4.6607      2.00000
    216      -4.6005      2.00000
    217      -4.5343      2.00000
    218      -3.6452      2.00000
    219      -3.4323      2.00000
    220      -3.3939      2.00000
    221      -3.2705      2.00000
    222      -3.2388      2.00000
    223      -3.1609      2.00000
    224      -3.1064      2.00000
    225      -3.1019      2.00000
    226      -3.0809      2.00000
    227      -3.0779      2.00000
    228      -3.0127      2.00000
    229      -2.9947      2.00000
    230      -2.9786      2.00000
    231      -2.9565      2.00000
    232      -2.9229      2.00000
    233      -2.9161      2.00000
    234      -2.9031      2.00000
    235      -2.8672      2.00000
    236      -2.8270      2.00000
    237      -2.8139      2.00000
    238      -2.7813      2.00000
    239      -2.7610      2.00000
    240      -2.7459      2.00000
    241      -2.7437      2.00000
    242      -2.7207      2.00000
    243      -2.7133      2.00000
    244      -2.7057      2.00000
    245      -2.6940      2.00000
    246      -2.6687      2.00000
    247      -2.6605      2.00000
    248      -2.6304      2.00000
    249      -2.6139      2.00000
    250      -2.5921      2.00000
    251      -2.5819      2.00000
    252      -2.5627      2.00000
    253      -2.5557      2.00000
    254      -2.5508      2.00000
    255      -2.5117      2.00000
    256      -2.4877      2.00000
    257      -2.4776      2.00000
    258      -2.4402      2.00000
    259      -2.4168      2.00000
    260      -2.3995      2.00000
    261      -2.3853      2.00000
    262      -2.3750      2.00000
    263      -2.3386      2.00000
    264      -2.3370      2.00000
    265      -2.2976      2.00000
    266      -2.2837      2.00000
    267      -2.2520      2.00000
    268      -2.2207      2.00000
    269      -2.2029      2.00000
    270      -2.1830      2.00000
    271      -2.1810      2.00000
    272      -2.1471      2.00000
    273      -2.1186      2.00000
    274      -2.0792      2.00000
    275      -2.0173      2.00000
    276      -1.9490      2.00000
    277      -1.6223      2.00000
    278      -1.5086      2.00000
    279      -1.2282      2.00000
    280      -1.1323      2.00000
    281      -1.0921      2.00000
    282      -1.0361      2.00000
    283      -0.9776      2.00000
    284      -0.9652      2.00000
    285      -0.9542      2.00000
    286      -0.9091      2.00000
    287      -0.8701      2.00000
    288      -0.8243      2.00000
    289      -0.8019      2.00000
    290      -0.7887      2.00000
    291      -0.7655      2.00000
    292      -0.7599      2.00000
    293      -0.7220      2.00000
    294      -0.7127      2.00000
    295      -0.6927      2.00000
    296      -0.6811      2.00000
    297      -0.6743      2.00000
    298      -0.6493      2.00000
    299      -0.6294      2.00000
    300      -0.6245      2.00000
    301      -0.6102      2.00000
    302      -0.5561      2.00000
    303      -0.5514      2.00000
    304      -0.5336      2.00000
    305      -0.5200      2.00000
    306      -0.4910      2.00000
    307      -0.4697      2.00000
    308      -0.4593      2.00000
    309      -0.4487      2.00000
    310      -0.4246      2.00000
    311      -0.3829      2.00000
    312      -0.3805      2.00000
    313      -0.3771      2.00000
    314      -0.3600      2.00000
    315      -0.3489      2.00000
    316      -0.3225      2.00000
    317      -0.3110      2.00000
    318      -0.2969      2.00000
    319      -0.2872      2.00000
    320      -0.2763      2.00000
    321      -0.2652      2.00000
    322      -0.2513      2.00000
    323      -0.2404      2.00000
    324      -0.2259      2.00000
    325      -0.2161      2.00000
    326      -0.2077      2.00000
    327      -0.1781      2.00000
    328      -0.1645      2.00000
    329      -0.1398      2.00000
    330      -0.1297      2.00000
    331      -0.1228      2.00000
    332      -0.1109      2.00000
    333      -0.0864      2.00000
    334      -0.0626      2.00000
    335      -0.0613      2.00000
    336      -0.0121      2.00000
    337       0.0047      2.00000
    338       0.0099      2.00000
    339       0.0264      2.00000
    340       0.0486      2.00000
    341       0.0737      2.00000
    342       0.0812      2.00000
    343       0.0859      2.00000
    344       0.1167      2.00000
    345       0.1580      2.00000
    346       0.1673      2.00000
    347       0.1998      2.00000
    348       0.2118      2.00000
    349       0.2192      2.00000
    350       0.2393      2.00000
    351       0.2532      2.00000
    352       0.2793      2.00000
    353       0.2998      2.00000
    354       0.3351      2.00000
    355       0.3462      2.00000
    356       0.3848      2.00000
    357       0.4055      2.00000
    358       0.4220      2.00000
    359       0.4557      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5275      2.00000
    363       0.5507      2.00000
    364       0.5575      2.00000
    365       0.6489      2.00000
    366       0.6523      2.00000
    367       0.6807      2.00000
    368       0.7058      2.00000
    369       0.7231      2.00000
    370       0.8099      2.00000
    371       0.8215      2.00000
    372       0.8706      2.00000
    373       0.9119      2.00000
    374       0.9204      2.00000
    375       0.9527      2.00000
    376       0.9971      2.00000
    377       1.0249      2.00000
    378       1.0448      2.00000
    379       1.0563      2.00000
    380       1.0761      2.00000
    381       1.0883      2.00000
    382       1.1065      2.00000
    383       1.1460      2.00000
    384       1.1709      2.00000
    385       1.1951      2.00000
    386       1.2064      2.00000
    387       1.2209      2.00000
    388       1.2398      2.00000
    389       1.2473      2.00000
    390       1.2549      2.00000
    391       1.2721      2.00000
    392       1.2812      2.00000
    393       1.2923      2.00000
    394       1.3257      2.00000
    395       1.3385      2.00000
    396       1.3498      2.00000
    397       1.3748      2.00000
    398       1.3912      2.00000
    399       1.3953      2.00000
    400       1.4055      2.00000
    401       1.4163      2.00000
    402       1.4282      2.00000
    403       1.4335      2.00000
    404       1.4636      2.00000
    405       1.4724      2.00000
    406       1.4809      2.00000
    407       1.5089      2.00000
    408       1.5130      2.00000
    409       1.5205      2.00000
    410       1.5341      2.00000
    411       1.5560      2.00000
    412       1.5766      2.00000
    413       1.5992      2.00000
    414       1.6092      2.00000
    415       1.6175      2.00000
    416       1.6245      2.00000
    417       1.6457      2.00000
    418       1.6674      2.00000
    419       1.6916      2.00000
    420       1.6978      2.00000
    421       1.7160      2.00000
    422       1.7393      2.00000
    423       1.7667      2.00000
    424       1.7808      2.00000
    425       1.8050      2.00000
    426       1.8232      2.00000
    427       1.8401      2.00000
    428       1.8701      2.00000
    429       1.9336      2.00000
    430       1.9687      2.00000
    431       1.9916      2.00000
    432       2.0463      2.00000
    433       7.2251      0.00000
    434       7.9392      0.00000
    435       7.9979      0.00000
    436       8.0494      0.00000
    437       8.1279      0.00000
    438       8.1389      0.00000
    439       8.2777      0.00000
    440       8.3367      0.00000
    441       8.4084      0.00000
    442       8.4684      0.00000
    443       8.4802      0.00000
    444       8.5121      0.00000
    445       8.5627      0.00000
    446       8.5962      0.00000
    447       8.6114      0.00000
    448       8.6371      0.00000
    449       8.6647      0.00000
    450       8.6984      0.00000
    451       8.7166      0.00000
    452       8.7360      0.00000
    453       8.7704      0.00000
    454       8.7945      0.00000
    455       8.8232      0.00000
    456       8.8441      0.00000
    457       8.8518      0.00000
    458       8.8769      0.00000
    459       8.8997      0.00000
    460       8.9399      0.00000
    461       8.9591      0.00000
    462       8.9696      0.00000
    463       8.9962      0.00000
    464       9.0157      0.00000
    465       9.0290      0.00000
    466       9.0448      0.00000
    467       9.0536      0.00000
    468       9.1007      0.00000
    469       9.1165      0.00000
    470       9.1408      0.00000
    471       9.1551      0.00000
    472       9.1651      0.00000
    473       9.1842      0.00000
    474       9.2004      0.00000
    475       9.2149      0.00000
    476       9.2245      0.00000
    477       9.2385      0.00000
    478       9.2427      0.00000
    479       9.2577      0.00000
    480       9.2654      0.00000
    481       9.2929      0.00000
    482       9.3149      0.00000
    483       9.3363      0.00000
    484       9.3441      0.00000
    485       9.3568      0.00000
    486       9.3667      0.00000
    487       9.3772      0.00000
    488       9.3851      0.00000
    489       9.4027      0.00000
    490       9.4097      0.00000
    491       9.4345      0.00000
    492       9.4392      0.00000
    493       9.4636      0.00000
    494       9.4777      0.00000
    495       9.4881      0.00000
    496       9.5212      0.00000
    497       9.5368      0.00000
    498       9.5527      0.00000
    499       9.5654      0.00000
    500       9.5753      0.00000
    501       9.5864      0.00000
    502       9.5987      0.00000
    503       9.6041      0.00000
    504       9.6132      0.00000
    505       9.6250      0.00000
    506       9.6500      0.00000
    507       9.6610      0.00000
    508       9.6621      0.00000
    509       9.6838      0.00000
    510       9.6995      0.00000
    511       9.7076      0.00000
    512       9.7178      0.00000
    513       9.7219      0.00000
    514       9.7397      0.00000
    515       9.7654      0.00000
    516       9.7808      0.00000
    517       9.7930      0.00000
    518       9.8073      0.00000
    519       9.8258      0.00000
    520       9.8514      0.00000
    521       9.8642      0.00000
    522       9.8748      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.018  18.308  -0.030   0.082   0.056   0.038  -0.104  -0.071
  0.023  -0.030  -8.510   0.025   0.021  10.229  -0.034  -0.028
 -0.065   0.082   0.025  -8.586  -0.054  -0.034  10.330   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.029   0.038  10.229  -0.034  -0.028 -12.142   0.046   0.037
  0.082  -0.104  -0.034  10.330   0.072   0.046 -12.279  -0.096
  0.055  -0.071  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.082   0.230   0.157  -0.021   0.060   0.041
 -0.088  -0.082   2.212  -0.036  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.036   2.377   0.113  -0.036   0.376   0.081
  0.168   0.157  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.43
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16954.49932-16749.46830-15825.50348     3.17576     2.56130   -52.84485
  Hartree  5564.88765  5667.48541  6097.64837     3.23457     2.67505   -27.25415
  E(xc)   -4054.10147 -4053.41052 -4049.05258     0.14208    -0.24240    -0.10132
  Local   -1891.49071 -2183.07414 -3462.31106    -2.95160   -10.05015    75.22984
  n-local -2183.87177 -2182.83683 -2200.12720     0.05702     1.15398    -0.92932
  augment  1164.29893  1163.48068  1164.36776    -0.25424     0.12384     0.47802
  Kinetic 15142.49249 15124.18209 15062.16697    -5.55158     2.32916     5.36789
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.38072   -49.73813   -48.90773    -2.14800    -1.44921    -0.05389
  in kB     -47.31020   -48.63757   -47.82555    -2.10047    -1.41715    -0.05270
  external pressure =      -47.92 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.363E+01 0.999E+02   -.114E+03 0.594E+01 -.126E+03   0.179E+02 -.957E+01 0.265E+02   0.470E-03 0.326E-03 -.274E-03
   0.979E+02 0.562E+01 0.985E+02   -.118E+03 0.290E+01 -.125E+03   0.197E+02 -.852E+01 0.267E+02   -.192E-03 -.953E-04 -.885E-04
   0.107E+03 0.694E+01 0.917E+02   -.125E+03 0.346E+01 -.117E+03   0.179E+02 -.104E+02 0.253E+02   -.192E-03 -.198E-03 0.550E-03
   -.892E+02 0.340E+01 -.990E+02   0.106E+03 -.146E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.724E-04 0.734E-04 0.274E-04
   -.112E+03 0.334E+01 -.105E+03   0.131E+03 -.122E+02 0.132E+03   -.193E+02 0.891E+01 -.272E+02   0.420E-03 0.371E-03 0.315E-03
   -.906E+02 -.228E+00 -.996E+02   0.108E+03 -.105E+02 0.127E+03   -.173E+02 0.107E+02 -.273E+02   -.116E-03 0.248E-03 -.356E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.998E+00 0.200E+02 0.265E+02   -.467E-04 0.310E-03 -.104E-03
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.961E+02 -.127E+03   -.291E+01 0.204E+02 0.273E+02   0.352E-03 -.208E-03 0.108E-03
   -.659E+02 0.892E+02 0.847E+02   0.669E+02 -.109E+03 -.110E+03   -.929E+00 0.201E+02 0.250E+02   -.224E-03 0.521E-04 0.217E-03
   0.401E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.988E+00 -.196E+02 -.266E+02   0.201E-03 0.477E-04 0.112E-03
   0.677E+02 -.891E+02 -.102E+03   -.713E+02 0.110E+03 0.129E+03   0.360E+01 -.207E+02 -.274E+02   -.499E-04 -.622E-04 0.348E-03
   0.452E+02 -.740E+02 -.101E+03   -.450E+02 0.937E+02 0.128E+03   -.232E+00 -.197E+02 -.275E+02   0.167E-03 0.134E-03 -.644E-04
   -.415E+02 -.822E+02 0.102E+03   0.582E+02 0.918E+02 -.129E+03   -.167E+02 -.962E+01 0.270E+02   0.175E-03 0.514E-03 -.469E-04
   -.367E+02 -.832E+02 0.999E+02   0.534E+02 0.927E+02 -.128E+03   -.167E+02 -.952E+01 0.279E+02   -.148E-03 -.521E-03 -.214E-03
   -.440E+02 -.908E+02 0.105E+03   0.604E+02 0.985E+02 -.132E+03   -.164E+02 -.762E+01 0.268E+02   0.241E-03 0.201E-03 0.738E-03
   0.419E+02 0.705E+02 -.103E+03   -.590E+02 -.782E+02 0.130E+03   0.171E+02 0.764E+01 -.270E+02   0.729E-05 0.464E-04 0.107E-03
   0.562E+02 0.710E+02 -.957E+02   -.739E+02 -.768E+02 0.125E+03   0.176E+02 0.580E+01 -.293E+02   -.838E-03 -.130E-02 -.195E-03
   0.411E+02 0.750E+02 -.101E+03   -.583E+02 -.831E+02 0.129E+03   0.172E+02 0.809E+01 -.280E+02   0.910E-05 -.143E-03 -.618E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.364E+01 -.128E+03   -.171E+02 0.929E+01 0.274E+02   0.142E-03 0.151E-03 0.300E-03
   -.998E+02 -.203E+01 0.100E+03   0.116E+03 -.742E+01 -.129E+03   -.161E+02 0.945E+01 0.288E+02   -.196E-04 -.268E-04 -.255E-03
   -.909E+02 -.231E+01 0.104E+03   0.107E+03 -.729E+01 -.130E+03   -.166E+02 0.960E+01 0.267E+02   0.470E-03 0.239E-03 -.640E-04
   0.853E+02 0.106E+01 -.102E+03   -.101E+03 0.949E+01 0.130E+03   0.158E+02 -.105E+02 -.274E+02   0.612E-04 0.281E-03 0.238E-03
   0.916E+02 0.188E+01 -.921E+02   -.107E+03 0.871E+01 0.119E+03   0.151E+02 -.106E+02 -.270E+02   -.107E-03 0.672E-04 -.125E-03
   0.843E+02 0.752E+01 -.102E+03   -.100E+03 0.225E+01 0.130E+03   0.160E+02 -.976E+01 -.283E+02   -.360E-03 -.119E-04 0.130E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.978E+02 -.127E+03   0.138E+00 -.199E+02 0.272E+02   0.134E-03 0.598E-04 0.144E-03
   0.583E+02 -.838E+02 0.997E+02   -.584E+02 0.103E+03 -.128E+03   0.100E+00 -.196E+02 0.283E+02   -.409E-04 -.758E-04 0.548E-04
   0.503E+02 -.793E+02 0.103E+03   -.499E+02 0.988E+02 -.129E+03   -.362E+00 -.196E+02 0.264E+02   -.348E-03 0.222E-03 -.216E-04
   -.444E+02 0.755E+02 -.101E+03   0.429E+02 -.949E+02 0.128E+03   0.153E+01 0.194E+02 -.272E+02   0.166E-03 0.259E-03 0.404E-04
   -.539E+02 0.816E+02 -.834E+02   0.512E+02 -.101E+03 0.109E+03   0.272E+01 0.197E+02 -.253E+02   0.137E-03 0.194E-04 -.168E-04
   -.507E+02 0.778E+02 -.991E+02   0.498E+02 -.979E+02 0.127E+03   0.884E+00 0.200E+02 -.279E+02   0.253E-04 0.341E-05 -.514E-04
   0.433E+02 0.842E+02 0.996E+02   -.603E+02 -.959E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   0.109E-04 -.124E-03 0.251E-03
   0.542E+02 0.660E+02 0.111E+03   -.695E+02 -.759E+02 -.136E+03   0.154E+02 0.984E+01 0.258E+02   -.234E-03 -.252E-03 -.401E-03
   0.481E+02 0.825E+02 0.975E+02   -.655E+02 -.935E+02 -.123E+03   0.174E+02 0.109E+02 0.256E+02   0.690E-04 0.878E-03 -.522E-03
   -.450E+02 -.768E+02 -.101E+03   0.626E+02 0.864E+02 0.127E+03   -.176E+02 -.957E+01 -.268E+02   0.128E-03 0.150E-03 0.246E-03
   -.504E+02 -.807E+02 -.103E+03   0.684E+02 0.897E+02 0.129E+03   -.181E+02 -.897E+01 -.256E+02   -.875E-04 -.514E-03 -.231E-03
   -.432E+02 -.860E+02 -.982E+02   0.608E+02 0.984E+02 0.125E+03   -.175E+02 -.124E+02 -.271E+02   -.993E-04 -.109E-02 0.429E-03
   -.635E+02 -.240E+02 -.261E+01   0.893E+02 0.432E+02 0.310E+01   -.258E+02 -.192E+02 -.493E+00   -.270E-04 0.125E-03 -.224E-04
   -.736E+02 -.262E+02 -.132E+02   0.997E+02 0.450E+02 0.148E+02   -.260E+02 -.188E+02 -.160E+01   -.171E-05 -.134E-03 -.109E-03
   -.618E+02 -.250E+02 -.141E+01   0.878E+02 0.442E+02 0.215E+01   -.259E+02 -.192E+02 -.740E+00   -.599E-04 -.112E-03 0.155E-04
   0.621E+02 0.240E+02 0.250E+01   -.878E+02 -.430E+02 -.309E+01   0.258E+02 0.190E+02 0.599E+00   -.218E-04 0.200E-04 0.101E-03
   0.745E+02 0.178E+02 0.541E+00   -.978E+02 -.399E+02 -.986E+00   0.234E+02 0.221E+02 0.445E+00   -.455E-03 0.238E-03 0.257E-03
   0.660E+02 0.225E+02 0.478E+01   -.918E+02 -.415E+02 -.507E+01   0.258E+02 0.190E+02 0.295E+00   0.597E-04 0.675E-04 -.410E-04
   0.523E+02 -.423E+02 -.193E+01   -.818E+02 0.550E+02 0.211E+01   0.295E+02 -.127E+02 -.178E+00   0.146E-03 0.291E-03 0.433E-04
   0.539E+02 -.366E+02 -.467E+01   -.834E+02 0.500E+02 0.449E+01   0.295E+02 -.134E+02 0.184E+00   -.184E-03 -.351E-03 -.304E-03
   0.509E+02 -.517E+02 -.971E+00   -.802E+02 0.645E+02 0.166E+01   0.293E+02 -.128E+02 -.688E+00   -.764E-04 -.290E-03 0.394E-03
   -.525E+02 0.450E+02 0.834E+00   0.819E+02 -.577E+02 -.107E+01   -.294E+02 0.127E+02 0.237E+00   -.219E-04 0.725E-04 0.190E-03
   -.575E+02 0.254E+02 0.870E+01   0.880E+02 -.372E+02 -.951E+01   -.306E+02 0.118E+02 0.805E+00   -.433E-03 -.516E-03 0.144E-03
   -.528E+02 0.412E+02 0.374E+01   0.822E+02 -.541E+02 -.374E+01   -.294E+02 0.128E+02 0.511E-02   0.968E-04 0.280E-03 -.490E-03
   0.111E+02 0.668E+02 0.449E+01   -.735E+01 -.987E+02 -.490E+01   -.376E+01 0.319E+02 0.411E+00   0.114E-03 0.134E-03 0.725E-05
   0.128E+02 0.709E+02 0.506E+01   -.867E+01 -.103E+03 -.596E+01   -.413E+01 0.318E+02 0.904E+00   0.860E-04 -.255E-04 -.257E-03
   0.948E+01 0.710E+02 0.130E+02   -.592E+01 -.103E+03 -.138E+02   -.356E+01 0.321E+02 0.836E+00   -.425E-04 -.186E-04 0.539E-03
   -.991E+01 -.687E+02 -.670E+01   0.638E+01 0.101E+03 0.732E+01   0.353E+01 -.320E+02 -.621E+00   0.236E-03 0.140E-03 0.254E-03
   0.160E+02 -.547E+02 -.578E+01   -.235E+02 0.859E+02 0.611E+01   0.756E+01 -.312E+02 -.332E+00   0.886E-05 -.626E-04 0.734E-04
   -.117E+02 -.658E+02 -.501E+01   0.810E+01 0.976E+02 0.595E+01   0.365E+01 -.318E+02 -.934E+00   -.228E-04 0.117E-03 -.430E-03
   -.860E+02 0.131E+02 0.693E+01   0.114E+03 0.168E+01 -.818E+01   -.284E+02 -.148E+02 0.126E+01   0.188E-03 0.226E-03 0.198E-03
   -.845E+02 0.923E+01 0.161E+02   0.113E+03 0.599E+01 -.189E+02   -.283E+02 -.152E+02 0.281E+01   -.861E-04 0.334E-04 -.311E-03
   -.880E+02 0.174E+02 0.794E+01   0.117E+03 -.258E+01 -.887E+01   -.286E+02 -.148E+02 0.937E+00   -.118E-03 0.118E-03 0.370E-03
   0.867E+02 -.132E+02 -.425E+01   -.115E+03 -.158E+01 0.412E+01   0.286E+02 0.147E+02 0.128E+00   0.584E-04 0.192E-03 0.187E-03
   0.683E+02 0.100E+02 -.214E+02   -.946E+02 -.268E+02 0.239E+02   0.263E+02 0.168E+02 -.245E+01   -.368E-04 -.135E-03 0.365E-03
   0.855E+02 -.123E+02 -.881E+00   -.114E+03 -.245E+01 0.117E+01   0.285E+02 0.147E+02 -.292E+00   0.128E-03 0.788E-04 -.455E-03
   0.314E+02 -.811E+02 0.485E+01   -.585E+02 0.984E+02 -.590E+01   0.270E+02 -.172E+02 0.105E+01   0.225E-03 0.181E-03 0.217E-04
   0.308E+02 -.807E+02 0.661E+01   -.579E+02 0.981E+02 -.881E+01   0.272E+02 -.174E+02 0.220E+01   -.645E-04 -.216E-03 -.296E-03
   0.329E+02 -.865E+02 0.404E+01   -.602E+02 0.104E+03 -.466E+01   0.273E+02 -.174E+02 0.624E+00   -.192E-03 0.165E-04 0.208E-03
   -.329E+02 0.816E+02 -.287E+01   0.600E+02 -.990E+02 0.252E+01   -.271E+02 0.174E+02 0.353E+00   0.109E-03 -.313E-04 0.144E-03
   -.571E+02 0.518E+02 -.145E+01   0.854E+02 -.651E+02 0.243E+01   -.284E+02 0.133E+02 -.980E+00   -.165E-03 -.355E-03 0.314E-03
   -.326E+02 0.804E+02 0.980E+00   0.597E+02 -.976E+02 -.918E+00   -.271E+02 0.173E+02 -.619E-01   0.156E-03 0.131E-03 -.187E-03
   0.546E+02 0.677E+02 -.404E+01   -.560E+02 -.997E+02 0.432E+01   0.141E+01 0.320E+02 -.281E+00   0.156E-03 0.213E-03 -.334E-04
   0.629E+02 0.684E+02 -.778E+01   -.650E+02 -.100E+03 0.777E+01   0.210E+01 0.320E+02 0.122E-01   -.270E-03 -.318E-03 -.244E-03
   0.510E+02 0.634E+02 -.156E+02   -.521E+02 -.953E+02 0.184E+02   0.116E+01 0.319E+02 -.274E+01   -.160E-03 -.212E-03 -.266E-03
   -.524E+02 -.671E+02 0.848E+01   0.537E+02 0.991E+02 -.105E+02   -.134E+01 -.320E+02 0.200E+01   -.417E-05 -.197E-04 0.207E-04
   -.399E+02 -.656E+02 0.295E+02   0.402E+02 0.976E+02 -.358E+02   -.318E+00 -.320E+02 0.629E+01   -.278E-03 -.417E-03 0.464E-03
   -.545E+02 -.685E+02 0.130E+02   0.559E+02 0.101E+03 -.147E+02   -.141E+01 -.321E+02 0.175E+01   0.594E-04 0.182E-03 0.140E-03
   0.110E-01 -.463E-01 0.305E+02   0.164E+00 0.653E+00 -.634E+02   -.177E+00 -.608E+00 0.329E+02   0.113E-03 0.117E-03 0.138E-03
   -.183E+01 0.771E-01 0.195E+02   0.310E+01 0.297E+01 -.525E+02   -.127E+01 -.305E+01 0.331E+02   -.535E-04 -.278E-04 -.582E-04
   0.247E+01 0.240E+01 0.510E+02   -.220E+01 -.143E+01 -.839E+02   -.262E+00 -.964E+00 0.329E+02   -.211E-03 -.868E-04 0.185E-02
   -.336E+00 0.235E+00 0.274E+02   0.628E+00 0.371E+00 -.603E+02   -.292E+00 -.606E+00 0.329E+02   0.370E-04 0.430E-04 0.427E-03
   0.384E+02 0.883E+02 0.327E+01   -.487E+02 -.117E+03 -.257E+02   0.103E+02 0.282E+02 0.224E+02   0.464E-03 0.711E-03 -.184E-02
   0.463E+00 -.294E+00 0.357E+02   -.271E+00 0.113E+01 -.685E+02   -.192E+00 -.840E+00 0.329E+02   0.122E-03 0.174E-03 -.887E-03
   0.107E+03 0.474E+02 0.352E+01   -.105E+03 -.482E+02 -.342E+01   -.193E+01 0.802E+00 -.975E-01   -.211E-03 -.133E-03 0.210E-03
   0.101E+03 0.337E+02 -.293E+02   -.994E+02 -.348E+02 0.279E+02   -.184E+01 0.104E+01 0.145E+01   0.731E-04 0.329E-03 0.561E-04
   0.115E+03 0.551E+02 0.188E+02   -.113E+03 -.558E+02 -.180E+02   -.183E+01 0.686E+00 -.870E+00   0.106E-03 0.387E-04 0.393E-03
   -.108E+03 -.480E+02 -.474E+01   0.106E+03 0.488E+02 0.432E+01   0.200E+01 -.751E+00 0.423E+00   -.533E-04 -.160E-04 -.343E-05
   -.125E+03 -.807E+02 -.819E+01   0.122E+03 0.795E+02 0.806E+01   0.321E+01 0.120E+01 0.134E+00   0.272E-03 -.760E-04 0.342E-03
   -.107E+03 -.447E+02 0.174E+02   0.105E+03 0.455E+02 -.169E+02   0.196E+01 -.819E+00 -.547E+00   -.145E-03 -.225E-03 -.603E-03
   -.958E+02 0.689E+02 0.438E+01   0.955E+02 -.668E+02 -.435E+01   0.326E+00 -.207E+01 -.274E-01   -.145E-03 -.980E-04 -.517E-04
   -.978E+02 0.674E+02 -.140E+02   0.975E+02 -.655E+02 0.132E+02   0.293E+00 -.188E+01 0.849E+00   0.113E-03 0.275E-03 -.491E-03
   -.981E+02 0.759E+02 0.250E+02   0.980E+02 -.739E+02 -.243E+02   0.174E+00 -.204E+01 -.668E+00   0.327E-03 0.220E-03 0.673E-03
   0.924E+02 -.700E+02 -.316E+01   -.921E+02 0.679E+02 0.293E+01   -.302E+00 0.212E+01 0.229E+00   -.532E-04 0.586E-04 0.380E-03
   0.109E+03 -.378E+02 -.196E+01   -.107E+03 0.360E+02 0.222E+01   -.222E+01 0.182E+01 -.254E+00   -.372E-03 0.371E-03 0.100E-03
   0.957E+02 -.692E+02 0.144E+02   -.954E+02 0.671E+02 -.137E+02   -.289E+00 0.213E+01 -.631E+00   -.117E-03 -.144E-03 -.835E-03
   -.116E+02 -.117E+03 0.603E+01   0.100E+02 0.116E+03 -.588E+01   0.162E+01 0.134E+01 -.152E+00   -.130E-03 -.299E-03 -.215E-03
   -.964E+01 -.118E+03 -.145E+02   0.819E+01 0.117E+03 0.140E+02   0.145E+01 0.145E+01 0.566E+00   0.192E-03 0.224E-03 -.436E-03
   -.609E+01 -.118E+03 0.343E+02   0.451E+01 0.116E+03 -.333E+02   0.158E+01 0.122E+01 -.104E+01   0.168E-04 0.983E-05 0.450E-03
   0.128E+02 0.113E+03 -.496E+01   -.112E+02 -.112E+03 0.458E+01   -.164E+01 -.129E+01 0.383E+00   0.223E-04 -.102E-04 0.253E-03
   -.607E+02 0.105E+03 -.699E+01   0.593E+02 -.102E+03 0.679E+01   0.132E+01 -.249E+01 0.200E+00   0.709E-03 0.229E-04 0.253E-03
   0.116E+02 0.117E+03 0.118E+02   -.996E+01 -.116E+03 -.114E+02   -.166E+01 -.127E+01 -.431E+00   -.923E-04 -.142E-03 -.505E-03
   0.703E+01 0.577E+01 -.718E+02   -.682E+01 -.566E+01 0.712E+02   -.205E+00 -.114E+00 0.569E+00   -.401E-04 -.155E-03 0.370E-04
   -.279E+01 -.189E+02 -.289E+02   0.258E+01 0.183E+02 0.299E+02   0.214E+00 0.563E+00 -.100E+01   -.305E-03 -.167E-03 0.707E-03
   0.283E+01 -.231E+01 -.445E+02   -.279E+01 0.223E+01 0.449E+02   -.346E-01 0.782E-01 -.462E+00   -.513E-04 -.367E-04 -.578E-03
   0.630E-01 0.642E+01 0.359E+02   0.502E-01 -.629E+01 -.367E+02   -.113E+00 -.130E+00 0.854E+00   -.994E-04 0.191E-04 0.732E-04
   -.152E+00 -.272E+01 0.630E+02   -.228E+00 0.295E+01 -.622E+02   0.379E+00 -.235E+00 -.803E+00   0.490E-04 0.795E-05 0.914E-03
   -.271E+01 -.133E+00 0.586E+02   0.265E+01 0.145E+00 -.585E+02   0.595E-01 -.116E-01 -.167E+00   0.903E-04 -.331E-04 -.541E-03
   0.316E+01 -.144E+01 -.600E+02   -.309E+01 0.138E+01 0.598E+02   -.645E-01 0.491E-01 0.153E+00   0.368E-04 -.476E-04 0.225E-03
   0.127E+02 -.145E+02 -.606E+02   -.129E+02 0.144E+02 0.599E+02   0.190E+00 0.157E+00 0.700E+00   -.100E-03 -.935E-04 -.448E-03
   0.437E+01 -.556E+01 -.386E+02   -.434E+01 0.551E+01 0.394E+02   -.246E-01 0.412E-01 -.807E+00   0.123E-04 0.577E-04 -.116E-03
   -.294E+01 0.334E+01 0.442E+02   0.291E+01 -.330E+01 -.447E+02   0.325E-01 -.449E-01 0.438E+00   0.505E-06 -.150E-03 0.280E-03
   -.520E+00 0.223E+02 0.338E+02   0.841E+00 -.222E+02 -.347E+02   -.321E+00 -.668E-01 0.855E+00   -.121E-03 -.264E-03 -.628E-03
   -.584E+01 -.982E+00 0.681E+02   0.568E+01 0.969E+00 -.676E+02   0.157E+00 0.130E-01 -.539E+00   -.174E-04 -.124E-03 -.832E-04
   0.977E+01 0.414E+02 0.220E+01   -.108E+02 -.407E+02 -.203E+01   0.102E+01 -.737E+00 -.171E+00   0.102E-03 0.554E-04 0.225E-05
   0.131E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.454E+01   0.958E+00 -.687E+00 0.173E+00   -.372E-04 0.539E-04 -.183E-03
   0.863E+01 0.454E+02 0.371E+01   -.957E+01 -.447E+02 -.317E+01   0.932E+00 -.765E+00 -.543E+00   -.145E-03 0.478E-04 0.307E-03
   -.810E+01 -.425E+02 -.109E+01   0.908E+01 0.416E+02 0.922E+00   -.975E+00 0.803E+00 0.173E+00   0.816E-04 0.517E-04 0.151E-03
   -.169E+02 -.297E+02 -.658E+01   0.187E+02 0.287E+02 0.639E+01   -.180E+01 0.100E+01 0.186E+00   0.701E-04 0.135E-03 0.124E-03
   -.104E+02 -.405E+02 0.186E+01   0.115E+02 0.397E+02 -.147E+01   -.104E+01 0.807E+00 -.384E+00   0.607E-04 0.524E-04 -.266E-03
   -.408E+02 -.128E+02 0.154E+01   0.407E+02 0.116E+02 -.145E+01   0.147E+00 0.124E+01 -.943E-01   -.195E-04 0.893E-04 0.246E-05
   -.441E+02 -.176E+02 0.202E+01   0.438E+02 0.163E+02 -.252E+01   0.357E+00 0.135E+01 0.500E+00   0.130E-03 -.558E-04 -.827E-04
   -.438E+02 -.122E+02 0.677E+00   0.436E+02 0.112E+02 -.131E+00   0.250E+00 0.101E+01 -.547E+00   -.436E-04 -.900E-05 0.787E-04
   0.397E+02 0.132E+02 -.700E+00   -.395E+02 -.120E+02 0.707E+00   -.178E+00 -.128E+01 -.564E-02   0.460E-04 -.129E-04 0.936E-04
   0.453E+02 -.477E+01 -.136E+01   -.454E+02 0.682E+01 0.150E+01   0.102E+00 -.206E+01 -.144E+00   -.544E-04 -.424E-04 0.202E-03
   0.414E+02 0.131E+02 0.251E+01   -.412E+02 -.118E+02 -.206E+01   -.213E+00 -.135E+01 -.445E+00   -.504E-04 0.523E-04 -.134E-03
   0.311E+02 -.290E+02 -.154E+00   -.300E+02 0.295E+02 0.340E+00   -.113E+01 -.509E+00 -.186E+00   0.105E-03 0.174E-03 0.112E-04
   0.320E+02 -.289E+02 -.560E+01   -.311E+02 0.293E+02 0.526E+01   -.855E+00 -.434E+00 0.339E+00   -.143E-03 -.328E-03 -.265E-03
   0.280E+02 -.351E+02 0.151E+01   -.268E+02 0.357E+02 -.781E+00   -.113E+01 -.569E+00 -.732E+00   0.359E-04 -.262E-03 0.286E-03
   -.303E+02 0.282E+02 0.975E+00   0.291E+02 -.287E+02 -.114E+01   0.117E+01 0.533E+00 0.169E+00   -.148E-04 -.194E-04 0.160E-03
   -.149E+02 0.177E+02 0.139E+02   0.148E+02 -.177E+02 -.116E+02   0.849E-01 -.455E-02 -.228E+01   -.294E-03 -.491E-03 0.317E-04
   -.318E+02 0.273E+02 0.369E+01   0.306E+02 -.277E+02 -.331E+01   0.120E+01 0.460E+00 -.371E+00   0.612E-04 0.190E-03 -.330E-03
   0.508E+00 0.112E+01 -.749E+02   -.577E+00 -.124E+01 0.828E+02   0.691E-01 0.121E+00 -.786E+01   0.513E-05 0.211E-04 0.982E-05
   0.162E+01 -.784E+00 -.767E+02   -.139E+01 0.192E+01 0.848E+02   -.236E+00 -.114E+01 -.802E+01   0.332E-04 0.994E-04 0.378E-04
   0.272E+00 0.121E+01 -.749E+02   -.308E+00 -.139E+01 0.827E+02   0.356E-01 0.178E+00 -.785E+01   0.210E-05 -.539E-05 -.701E-04
   0.269E+00 0.993E+00 -.751E+02   -.308E+00 -.112E+01 0.830E+02   0.377E-01 0.128E+00 -.785E+01   0.331E-05 0.658E-05 0.323E-04
   -.790E+01 -.118E+02 0.226E+02   0.947E+01 0.159E+02 -.251E+02   -.158E+01 -.404E+01 0.254E+01   -.195E-05 0.470E-05 -.304E-04
   0.720E+00 0.217E+01 -.742E+02   -.781E+00 -.246E+01 0.820E+02   0.625E-01 0.283E+00 -.782E+01   -.543E-05 0.636E-06 0.330E-04
   0.259E+01 0.679E+01 -.757E+02   -.291E+01 -.751E+01 0.835E+02   0.316E+00 0.722E+00 -.786E+01   0.189E-04 0.543E-04 -.157E-05
 -----------------------------------------------------------------------------------------------
   -.728E+01 -.149E+02 -.142E+03   0.584E-12 -.308E-12 -.284E-13   0.728E+01 0.148E+02 0.142E+03   -.149E-03 -.109E-03 0.136E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82043      0.68621      0.43254        -0.002403     -0.001291     -0.000516
      2.75515      0.65363      7.37217        -0.000115      0.002489     -0.002814
      2.83153      0.69136     14.24318         0.002629      0.003012      0.000714
      1.89267      7.52673      6.37906        -0.000610      0.000817     -0.001725
      2.09388      7.57842     13.25413        -0.003383     -0.002402      0.001922
      1.90674      7.53802     20.20578         0.000446     -0.001788      0.000261
      7.56504      2.11337      0.44765        -0.000513     -0.001234      0.000154
      7.64017      2.09722      7.37858        -0.001790     -0.000541     -0.002995
      7.51236      2.13359     14.28533         0.002703      0.001428      0.001052
     -2.70663      6.12341      6.36354        -0.000934     -0.001550     -0.002639
     -2.90524      6.21458     13.21574         0.000351      0.000123      0.000927
     -2.74038      6.12936     20.18704        -0.000706     -0.000635     -0.000296
      3.94071      5.42999      0.40955        -0.000175     -0.003058     -0.000348
      3.93650      5.39339      7.32723         0.001064      0.001122     -0.002504
      3.91231      5.30689     14.17184        -0.001059     -0.002693      0.000774
      0.83047      2.92443      6.41016        -0.000199      0.000141     -0.000399
      0.85155      2.94676     13.42173         0.003181      0.005575      0.002819
      0.83434      2.91722     20.23796         0.000641      0.000951      0.000758
      1.91573      7.59657      3.88085        -0.001030      0.000195      0.000269
      1.94118      7.55817     10.77029         0.001153      0.002499      0.003821
      1.89541      7.57717     17.70275        -0.000762     -0.000546     -0.000895
      2.92810      0.72061      2.93305        -0.000447     -0.000175      0.001277
      3.00299      0.72081      9.87029        -0.000275      0.001093     -0.001483
      2.91872      0.67615     16.74598         0.001332     -0.001230     -0.002839
     -2.73264      6.14945      3.86250        -0.000411     -0.001015      0.000969
     -2.74801      6.16701     10.73889        -0.000891      0.000689      0.001909
     -2.72856      6.14491     17.68466         0.001273      0.000873     -0.002403
      7.44780      2.15542      2.94566        -0.001801     -0.001956      0.002057
      7.37216      2.16091      9.86205         0.000038      0.000148     -0.000457
      7.44014      2.14383     16.78331         0.001538      0.000333     -0.001887
      0.82469      2.73788      3.91241         0.000793     -0.000343      0.000419
      0.76471      2.43038     10.99360         0.002257      0.002094      0.007790
      0.81285      2.75739     17.74497         0.000426     -0.006973     -0.000579
      3.95930      5.43524      2.91230         0.000214     -0.000768      0.000454
      3.96923      5.39026      9.83379         0.001188      0.001855      0.000863
      3.96055      5.53183     16.67876        -0.001027      0.004988     -0.004744
     -0.84668      4.02824      1.70435        -0.001343     -0.002302      0.000556
     -0.81791      3.99869      8.68797         0.001257     -0.001286     -0.000496
     -0.86885      4.02791     15.54412         0.002041      0.001573     -0.000204
      5.62443      4.24980      5.10266        -0.001537     -0.002141     -0.000399
      5.70751      4.16150     11.98389         0.002814      0.001321      0.000635
      5.61004      4.24894     18.91707        -0.000844     -0.000680     -0.001913
      1.71089      5.52482      1.67581         0.000426     -0.001843     -0.000388
      1.71498      5.53773      8.59716         0.001243      0.001078     -0.000443
      1.71030      5.51223     15.47678        -0.000806      0.000614     -0.000437
      3.06312      2.74166      5.14248         0.002554     -0.001313     -0.000118
      3.05642      2.67060     12.08107        -0.002516      0.002698     -0.000439
      3.06320      2.73491     18.95737         0.002099     -0.002173      0.000709
     -0.86175      6.99178      1.65330        -0.000765     -0.002088     -0.000360
     -0.83536      6.99689      8.55661        -0.001822      0.003637     -0.000681
     -0.87953      6.96170     15.43519         0.000537      0.001464     -0.001020
      5.65587      1.28538      5.16592        -0.000551      0.001983      0.000472
      5.66139      1.24710     12.06798         0.000332     -0.000515      0.001557
      5.64107      1.27079     18.98432         0.000854     -0.001633      0.001348
      5.02718      1.03064      1.60650        -0.001845     -0.001180     -0.000941
      5.01913      1.04696      8.44652         0.000683      0.001293     -0.000084
      5.02919      0.99671     15.42565         0.000546     -0.000379      0.001332
     -0.25290      7.25191      5.12178        -0.000732     -0.000032      0.000301
     -0.13211      7.18068     12.13293         0.000920      0.002158     -0.002260
     -0.25302      7.23501     18.95986        -0.002614     -0.001801      0.000406
      6.14820      3.83748      1.62568        -0.002055      0.000141     -0.000010
      6.16867      3.84435      8.48339         0.000740      0.001519      0.000331
      6.12733      3.84705     15.48457         0.003378     -0.001379      0.000474
     -1.36681      4.42822      5.09932        -0.002353      0.000195     -0.000119
     -1.35498      4.55857     12.06999         0.002349      0.002210     -0.000817
     -1.37893      4.43104     18.93346         0.001672     -0.001361     -0.000173
      3.15573      3.40372      1.67630        -0.000139     -0.005115      0.000890
      3.10932      3.38489      8.60722         0.000409      0.001964      0.000466
      3.16429      3.39539     15.59209         0.000171      0.005865      0.003840
      1.61704      4.85953      5.04386         0.000382     -0.001411     -0.000205
      1.58525      4.73074     11.82385         0.001136      0.001247     -0.002123
      1.62761      4.86073     18.87256        -0.000042     -0.003530     -0.004326
      0.00123      0.00084      1.90356        -0.001286     -0.001443      0.002058
      4.75739      8.24794      8.79798        -0.000472      0.000688      0.003233
      4.78032      8.28729     15.69365         0.001905      0.000828      0.002321
     -0.00408     -0.00945      5.36424        -0.000081     -0.000397      0.003618
      9.63692      0.25840     12.11370        -0.001713      0.001066      0.009054
     -0.00250     -0.00114     19.17337        -0.000392     -0.000661     -0.000255
      1.19619      2.06896      1.67286        -0.001057     -0.001447      0.000457
      1.15334      2.04237      8.53590        -0.000434      0.001179     -0.000850
      1.21658      2.06622     15.58378         0.000677      0.002388     -0.000688
      3.57388      6.19380      5.08471        -0.000639     -0.000341     -0.000232
      3.54650      6.07821     11.99944        -0.000048      0.000810     -0.000930
      3.58223      6.19478     18.94169        -0.000566     -0.000540      0.000095
      7.16040     -0.00056      1.66066        -0.001283     -0.000766     -0.000021
      7.14324     -0.00682      8.51859        -0.000219      0.001044      0.000470
      7.17071     -0.00662     15.53041         0.000780     -0.000009     -0.000123
      2.38359     -0.00027      5.09140        -0.000146     -0.000065     -0.000190
      2.64039     -0.02016     12.03335        -0.000649      0.000525     -0.000349
      2.39006     -0.00591     18.96246        -0.001001     -0.000414      0.000374
     -3.58145      6.19988      1.64728        -0.000012     -0.000579     -0.000125
     -3.58478      6.19436      8.49742        -0.000295      0.001166      0.000075
      5.97654      6.21055     15.49893         0.001708     -0.000357     -0.000385
     -1.19900      2.06208      5.10256        -0.000039     -0.000291     -0.000100
      7.93129      2.30176     12.05943        -0.000265      0.000107     -0.000807
     -1.19689      2.06971     18.98119         0.000189     -0.000915      0.001030
      0.02227      5.48375      6.82232        -0.000300      0.000045      0.000031
      0.05754      5.40279     13.81828         0.001484      0.000107     -0.000948
      0.01464      5.48272     20.69080         0.000318     -0.001313      0.000351
      4.75131      2.81620      6.79052        -0.000136      0.000075      0.000482
      4.72473      2.78837     13.80807        -0.000551      0.000512     -0.000427
      4.76061      2.78457     20.66845        -0.000312      0.000305      0.000066
      4.79123      2.72830      3.38336        -0.000559     -0.001138     -0.000168
      4.75868      2.70776     10.24888        -0.000200      0.000619      0.000035
      4.80192      2.69278     17.26642         0.001196     -0.001236      0.000494
     -0.01607      5.54953      3.36455        -0.000150     -0.000629      0.000133
     -0.01164      5.60788     10.25655        -0.000433      0.000770     -0.001432
     -0.02375      5.54761     17.23311        -0.000319      0.000926      0.000006
      3.67422      0.25024      1.65496         0.001777     -0.000464      0.000126
      3.67878      0.25139      8.54743         0.000722     -0.003608      0.001679
      3.67252      0.22349     15.46988        -0.000980      0.002264      0.000988
      1.10471      8.02423      5.13361         0.002477     -0.003048      0.001568
      1.19991      7.99725     12.06006        -0.001427     -0.000670     -0.001922
      1.10228      8.01181     18.96973         0.001975      0.002966      0.000756
      7.49949      3.05543      1.68080         0.003031      0.000634     -0.001181
      7.50704      3.05134      8.58888        -0.000367      0.002850      0.002155
      7.47513      3.06154     15.53660        -0.003886     -0.002405     -0.000711
     -2.71594      5.21574      5.10275         0.004047      0.003126      0.001515
     -2.75266      5.26920     12.00244        -0.002026     -0.001232     -0.001820
     -2.72960      5.21653     18.93511        -0.001166     -0.000674     -0.000476
      3.15627      4.96622      1.67028        -0.001600      0.003553     -0.000094
      3.14586      4.94785      8.58730        -0.003661     -0.001655      0.001001
      3.15682      4.95454     15.49267         0.003873     -0.001539      0.000214
      1.61680      3.29918      5.12044        -0.003412      0.001761     -0.000626
      1.60083      3.19839     12.09340         0.002493     -0.002185     -0.007185
      1.62048      3.30120     18.95722        -0.000791      0.001614      0.001930
     -4.78892      8.24699      6.34209        -0.000150      0.000457     -0.004961
      0.12273      0.42052     13.08057        -0.003436     -0.002867      0.003178
     -0.00728     -0.02415     20.15210        -0.000456     -0.002213      0.003125
     -0.00367     -0.01584      2.88185        -0.001546     -0.002290     -0.001798
      0.41425      1.14129     11.62810        -0.000583      0.001063      0.006414
      4.77222      8.25199     16.67311         0.001657      0.000619     -0.011992
      4.71830      8.15800      9.76875        -0.000542      0.002299     -0.003278
 -----------------------------------------------------------------------------------
    total drift:                                0.005801     -0.010229     -0.001280


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75634408 eV

  energy  without entropy=     -941.75634408  energy(sigma->0) =     -941.75634408
 
 d Force = 0.1426137E-02[ 0.114E-02, 0.172E-02]  d Energy = 0.1386645E-02 0.395E-04
 d Force = 0.1026694E-01[ 0.253E-01,-0.477E-02]  d Ewald  = 0.1026337E-01 0.357E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.38072     -2.14800     -0.05389
     -2.14800    -49.73813     -1.44921
     -0.05389     -1.44921    -48.90773
  FORCES: max atom, RMS     0.012121    0.003344
  FORCE total and by dimension    0.038564    0.011992
  Stress total and by dimension   84.970439   49.738126
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.717E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   9.7041
 eigenvalue spectrum of G is  9.7041


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61482.74 KBytes
  max/ min on nodes  :       5769.33       4784.20

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   14.58: real time   14.70


----------------------------------------- Iteration  131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.64

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.2914590E-02  (-0.1175252E+00)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8742920 magnetization 

 Broyden mixing:
  rms(total) = 0.21365E-01    rms(broyden)= 0.21191E-01
  rms(prec ) = 0.21787E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.09948974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11216952
  PAW double counting   =    101790.92411671  -101787.13860926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77273163
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75342938 eV

  energy without entropy =     -941.75342938  energy(sigma->0) =     -941.75342938


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.2722767E-02  (-0.3067601E-02)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8742888 magnetization 

 Broyden mixing:
  rms(total) = 0.10481E-01    rms(broyden)= 0.10440E-01
  rms(prec ) = 0.10919E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9252
  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.10314208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11272344
  PAW double counting   =    101793.38873990  -101789.60447794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.77111049
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75615214 eV

  energy without entropy =     -941.75615214  energy(sigma->0) =     -941.75615214


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4963
 total energy-change (2. order) : 0.1876668E-03  (-0.8740980E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8742084 magnetization 

 Broyden mixing:
  rms(total) = 0.67409E-02    rms(broyden)= 0.67364E-02
  rms(prec ) = 0.70483E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6609
  1.0374  2.2844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.12156770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11385634
  PAW double counting   =    101793.66739190  -101789.88372358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.75303646
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75596448 eV

  energy without entropy =     -941.75596448  energy(sigma->0) =     -941.75596448


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.74
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.15

 eigenvalue-minimisations  :  4218
 total energy-change (2. order) : 0.3732594E-04  (-0.6754111E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740779 magnetization 

 Broyden mixing:
  rms(total) = 0.25027E-02    rms(broyden)= 0.24995E-02
  rms(prec ) = 0.26577E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3113
  2.2311  0.8514  0.8514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.14267690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11509567
  PAW double counting   =    101794.10508583  -101790.32172574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73282104
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75592715 eV

  energy without entropy =     -941.75592715  energy(sigma->0) =     -941.75592715


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    1.02: real time    1.02
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.44: real time    1.44

 eigenvalue-minimisations  :  5716
 total energy-change (2. order) : 0.1949958E-04  (-0.3137848E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740832 magnetization 

 Broyden mixing:
  rms(total) = 0.13442E-02    rms(broyden)= 0.13440E-02
  rms(prec ) = 0.14242E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4000
  2.2715  1.1976  1.1976  0.9330

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.13720008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11474245
  PAW double counting   =    101794.13951109  -101790.35598221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73809392
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75590765 eV

  energy without entropy =     -941.75590765  energy(sigma->0) =     -941.75590765


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.86
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.27: real time    1.28

 eigenvalue-minimisations  :  4768
 total energy-change (2. order) : 0.8147181E-06  (-0.4872328E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740967 magnetization 

 Broyden mixing:
  rms(total) = 0.56365E-03    rms(broyden)= 0.56244E-03
  rms(prec ) = 0.59853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3768
  2.4446  1.0360  1.0360  1.1837  1.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.13116287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11435482
  PAW double counting   =    101794.19850454  -101790.41468428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74403407
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75590684 eV

  energy without entropy =     -941.75590684  energy(sigma->0) =     -941.75590684


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  131(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.79: real time    0.79
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.15: real time    1.16

 eigenvalue-minimisations  :  4329
 total energy-change (2. order) : 0.5990005E-06  (-0.8009077E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740967 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.84728545
  -Hartree energ DENC   =    -17330.13234743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11442705
  PAW double counting   =    101794.22142218  -101790.43755581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.74296724
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75590624 eV

  energy without entropy =     -941.75590624  energy(sigma->0) =     -941.75590624


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2326       2 -71.5236       3 -71.6079       4 -71.3372       5 -71.8457
       6 -71.2655       7 -71.2320       8 -71.4966       9 -71.6586      10 -71.3204
      11 -71.7938      12 -71.2446      13 -71.2355      14 -71.5233      15 -71.6314
      16 -71.3454      17 -71.8226      18 -71.2721      19 -71.2877      20 -71.8227
      21 -71.3491      22 -71.2056      23 -71.6045      24 -71.4755      25 -71.3013
      26 -71.8211      27 -71.3378      28 -71.2191      29 -71.6597      30 -71.5079
      31 -71.2899      32 -72.2974      33 -71.3579      34 -71.2028      35 -71.6022
      36 -71.4603      37 -71.4506      38 -71.8034      39 -71.7672      40 -71.5428
      41 -72.1158      42 -71.5370      43 -71.4426      44 -71.7523      45 -71.7846
      46 -71.5538      47 -72.0690      48 -71.5398      49 -71.4485      50 -71.7862
      51 -71.7581      52 -71.5314      53 -72.1408      54 -71.5472      55 -71.4263
      56 -71.7464      57 -71.7396      58 -71.5085      59 -72.1694      60 -71.5151
      61 -71.4277      62 -71.7427      63 -71.7429      64 -71.5127      65 -72.1352
      66 -71.5011      67 -71.4231      68 -71.7668      69 -71.7493      70 -71.5237
      71 -72.1469      72 -71.5162      73 -70.8995      74 -71.2911      75 -71.2065
      76 -70.9979      77 -73.8205      78 -70.9682      79 -44.2962      80 -44.7734
      81 -44.5142      82 -44.4144      83 -45.2980      84 -44.4165      85 -44.3098
      86 -44.6001      87 -44.6145      88 -44.4033      89 -45.0120      90 -44.3784
      91 -44.3083      92 -44.5926      93 -44.6232      94 -44.3895      95 -45.1429
      96 -44.3685      97 -44.8470      98 -45.0269      99 -44.6479     100 -44.7020
     101 -45.0315     102 -44.5726     103 -44.6586     104 -45.1023     105 -44.7775
     106 -44.5647     107 -44.9642     108 -44.7406     109 -86.2637     110 -86.5962
     111 -86.5805     112 -86.3530     113 -86.9196     114 -86.3529     115 -86.2681
     116 -86.6101     117 -86.5963     118 -86.3528     119 -86.8888     120 -86.3433
     121 -86.2622     122 -86.5981     123 -86.5925     124 -86.3644     125 -87.0149
     126 -86.3561     127 -35.7374     128 -37.7173     129 -35.6755     130 -35.6266
     131 -36.4024     132 -35.9112     133 -36.1099
 
 
 
 E-fermi :   2.3141     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2900      2.00000
      3     -36.2120      2.00000
      4     -36.1540      2.00000
      5     -36.1493      2.00000
      6     -36.1483      2.00000
      7     -36.0917      2.00000
      8     -35.9546      2.00000
      9     -35.8936      2.00000
     10     -35.8915      2.00000
     11     -35.8586      2.00000
     12     -35.8276      2.00000
     13     -35.7685      2.00000
     14     -35.7596      2.00000
     15     -35.7471      2.00000
     16     -35.7398      2.00000
     17     -35.7273      2.00000
     18     -35.7201      2.00000
     19     -35.6914      2.00000
     20     -35.6842      2.00000
     21     -35.6492      2.00000
     22     -35.5392      2.00000
     23     -35.5384      2.00000
     24     -35.5267      2.00000
     25     -35.5138      2.00000
     26     -35.5036      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4323      2.00000
     30     -35.4209      2.00000
     31     -18.7809      2.00000
     32     -18.6423      2.00000
     33     -18.6157      2.00000
     34     -18.4003      2.00000
     35     -18.3513      2.00000
     36     -18.3156      2.00000
     37     -18.3042      2.00000
     38     -18.2836      2.00000
     39     -18.2386      2.00000
     40     -18.2270      2.00000
     41     -18.0912      2.00000
     42     -18.0789      2.00000
     43     -18.0394      2.00000
     44     -18.0358      2.00000
     45     -18.0218      2.00000
     46     -18.0125      2.00000
     47     -17.9634      2.00000
     48     -17.8832      2.00000
     49     -17.8824      2.00000
     50     -17.7011      2.00000
     51     -17.6128      2.00000
     52     -17.5675      2.00000
     53     -17.5321      2.00000
     54     -17.4989      2.00000
     55     -17.4586      2.00000
     56     -17.4351      2.00000
     57     -17.4191      2.00000
     58     -17.3636      2.00000
     59     -17.3539      2.00000
     60     -17.3448      2.00000
     61     -17.2971      2.00000
     62     -17.2879      2.00000
     63     -17.2794      2.00000
     64     -17.2621      2.00000
     65     -17.2298      2.00000
     66     -17.1941      2.00000
     67     -17.1900      2.00000
     68     -17.1804      2.00000
     69     -17.1759      2.00000
     70     -17.1679      2.00000
     71     -17.1525      2.00000
     72     -17.1319      2.00000
     73     -17.1082      2.00000
     74     -17.0983      2.00000
     75     -17.0764      2.00000
     76     -17.0599      2.00000
     77     -17.0572      2.00000
     78     -17.0509      2.00000
     79     -17.0496      2.00000
     80     -17.0347      2.00000
     81     -17.0088      2.00000
     82     -17.0043      2.00000
     83     -17.0000      2.00000
     84     -16.9917      2.00000
     85     -16.9738      2.00000
     86     -16.9682      2.00000
     87     -16.9521      2.00000
     88     -16.9507      2.00000
     89     -16.9435      2.00000
     90     -16.9358      2.00000
     91     -16.9106      2.00000
     92     -16.9023      2.00000
     93     -16.8895      2.00000
     94     -16.8857      2.00000
     95     -16.8819      2.00000
     96     -16.8783      2.00000
     97     -16.8638      2.00000
     98     -16.8476      2.00000
     99     -16.8352      2.00000
    100     -16.8273      2.00000
    101     -16.8239      2.00000
    102     -16.8208      2.00000
    103     -16.8169      2.00000
    104     -16.7883      2.00000
    105     -16.7773      2.00000
    106     -16.7702      2.00000
    107     -16.7622      2.00000
    108     -16.7574      2.00000
    109     -16.7558      2.00000
    110     -16.7305      2.00000
    111     -16.7220      2.00000
    112     -16.7082      2.00000
    113     -16.6925      2.00000
    114     -16.6897      2.00000
    115     -16.6879      2.00000
    116     -16.6776      2.00000
    117     -16.6717      2.00000
    118     -16.6655      2.00000
    119     -16.6628      2.00000
    120     -16.6529      2.00000
    121     -16.6357      2.00000
    122     -16.6316      2.00000
    123     -16.5998      2.00000
    124     -16.5957      2.00000
    125     -16.5732      2.00000
    126     -16.5643      2.00000
    127     -16.5560      2.00000
    128     -16.5523      2.00000
    129     -16.5491      2.00000
    130     -16.5404      2.00000
    131     -16.5370      2.00000
    132     -16.4622      2.00000
    133     -16.4576      2.00000
    134     -16.4424      2.00000
    135     -16.4310      2.00000
    136     -16.4248      2.00000
    137     -16.3969      2.00000
    138     -16.3418      2.00000
    139     -16.3410      2.00000
    140     -15.8831      2.00000
    141     -15.7414      2.00000
    142     -15.7373      2.00000
    143     -15.7147      2.00000
    144     -15.5887      2.00000
    145     -15.5713      2.00000
    146     -15.5284      2.00000
    147     -15.4660      2.00000
    148     -15.4361      2.00000
    149     -15.4072      2.00000
    150     -15.3872      2.00000
    151     -15.3755      2.00000
    152     -15.3697      2.00000
    153     -15.3671      2.00000
    154     -15.3496      2.00000
    155     -15.3062      2.00000
    156     -15.2742      2.00000
    157     -15.2694      2.00000
    158     -15.2270      2.00000
    159     -15.2169      2.00000
    160     -15.2109      2.00000
    161     -15.2021      2.00000
    162     -15.1923      2.00000
    163     -15.1826      2.00000
    164     -15.1760      2.00000
    165     -15.1561      2.00000
    166     -15.1527      2.00000
    167     -15.1445      2.00000
    168     -15.1320      2.00000
    169     -15.1272      2.00000
    170     -15.0934      2.00000
    171     -15.0840      2.00000
    172     -15.0693      2.00000
    173     -15.0575      2.00000
    174     -15.0572      2.00000
    175     -15.0263      2.00000
    176     -14.9793      2.00000
    177     -14.9716      2.00000
    178     -14.9686      2.00000
    179     -14.9583      2.00000
    180     -14.9528      2.00000
    181     -14.9478      2.00000
    182     -14.9349      2.00000
    183     -14.9320      2.00000
    184     -14.9258      2.00000
    185     -14.8911      2.00000
    186     -14.8539      2.00000
    187     -14.8487      2.00000
    188     -14.8397      2.00000
    189     -14.8353      2.00000
    190     -14.8338      2.00000
    191     -14.8133      2.00000
    192     -14.7561      2.00000
    193     -14.7548      2.00000
    194     -14.7525      2.00000
    195     -14.7426      2.00000
    196     -14.5704      2.00000
    197     -14.5376      2.00000
    198     -14.4485      2.00000
    199      -6.5165      2.00000
    200      -5.5315      2.00000
    201      -5.2605      2.00000
    202      -5.2248      2.00000
    203      -5.1547      2.00000
    204      -5.1232      2.00000
    205      -4.9768      2.00000
    206      -4.9551      2.00000
    207      -4.9398      2.00000
    208      -4.9247      2.00000
    209      -4.9158      2.00000
    210      -4.8149      2.00000
    211      -4.7347      2.00000
    212      -4.7290      2.00000
    213      -4.6806      2.00000
    214      -4.6721      2.00000
    215      -4.6427      2.00000
    216      -4.5871      2.00000
    217      -4.5860      2.00000
    218      -3.5673      2.00000
    219      -3.3833      2.00000
    220      -3.3313      2.00000
    221      -3.2332      2.00000
    222      -3.1833      2.00000
    223      -3.0904      2.00000
    224      -3.0871      2.00000
    225      -3.0661      2.00000
    226      -3.0447      2.00000
    227      -3.0248      2.00000
    228      -3.0160      2.00000
    229      -2.9816      2.00000
    230      -2.9319      2.00000
    231      -2.9197      2.00000
    232      -2.8917      2.00000
    233      -2.8750      2.00000
    234      -2.8412      2.00000
    235      -2.8304      2.00000
    236      -2.8290      2.00000
    237      -2.8136      2.00000
    238      -2.8105      2.00000
    239      -2.7906      2.00000
    240      -2.7633      2.00000
    241      -2.7479      2.00000
    242      -2.7448      2.00000
    243      -2.7238      2.00000
    244      -2.7128      2.00000
    245      -2.6632      2.00000
    246      -2.6614      2.00000
    247      -2.6411      2.00000
    248      -2.6328      2.00000
    249      -2.6213      2.00000
    250      -2.6142      2.00000
    251      -2.5991      2.00000
    252      -2.5586      2.00000
    253      -2.5504      2.00000
    254      -2.5299      2.00000
    255      -2.5279      2.00000
    256      -2.5201      2.00000
    257      -2.4712      2.00000
    258      -2.4585      2.00000
    259      -2.4403      2.00000
    260      -2.4372      2.00000
    261      -2.3597      2.00000
    262      -2.3560      2.00000
    263      -2.3486      2.00000
    264      -2.3410      2.00000
    265      -2.3326      2.00000
    266      -2.3195      2.00000
    267      -2.2956      2.00000
    268      -2.2937      2.00000
    269      -2.2894      2.00000
    270      -2.2141      2.00000
    271      -2.1921      2.00000
    272      -2.1906      2.00000
    273      -2.1654      2.00000
    274      -2.1643      2.00000
    275      -2.0881      2.00000
    276      -1.9457      2.00000
    277      -1.6291      2.00000
    278      -1.4474      2.00000
    279      -1.3571      2.00000
    280      -1.2850      2.00000
    281      -1.1423      2.00000
    282      -1.0524      2.00000
    283      -1.0434      2.00000
    284      -0.9991      2.00000
    285      -0.9466      2.00000
    286      -0.8992      2.00000
    287      -0.8960      2.00000
    288      -0.8652      2.00000
    289      -0.8407      2.00000
    290      -0.8254      2.00000
    291      -0.8002      2.00000
    292      -0.7473      2.00000
    293      -0.7256      2.00000
    294      -0.7114      2.00000
    295      -0.7012      2.00000
    296      -0.6765      2.00000
    297      -0.6319      2.00000
    298      -0.6191      2.00000
    299      -0.6070      2.00000
    300      -0.6010      2.00000
    301      -0.5779      2.00000
    302      -0.5737      2.00000
    303      -0.5376      2.00000
    304      -0.5244      2.00000
    305      -0.5179      2.00000
    306      -0.5155      2.00000
    307      -0.4560      2.00000
    308      -0.4452      2.00000
    309      -0.4313      2.00000
    310      -0.4202      2.00000
    311      -0.4060      2.00000
    312      -0.4020      2.00000
    313      -0.3933      2.00000
    314      -0.3825      2.00000
    315      -0.3787      2.00000
    316      -0.3553      2.00000
    317      -0.3065      2.00000
    318      -0.2948      2.00000
    319      -0.2794      2.00000
    320      -0.2758      2.00000
    321      -0.2511      2.00000
    322      -0.2452      2.00000
    323      -0.2376      2.00000
    324      -0.2344      2.00000
    325      -0.1813      2.00000
    326      -0.1780      2.00000
    327      -0.1722      2.00000
    328      -0.1277      2.00000
    329      -0.1191      2.00000
    330      -0.1140      2.00000
    331      -0.1067      2.00000
    332      -0.1014      2.00000
    333      -0.0900      2.00000
    334      -0.0829      2.00000
    335      -0.0349      2.00000
    336      -0.0140      2.00000
    337      -0.0038      2.00000
    338       0.0089      2.00000
    339       0.0952      2.00000
    340       0.1044      2.00000
    341       0.1111      2.00000
    342       0.1257      2.00000
    343       0.1396      2.00000
    344       0.1571      2.00000
    345       0.1960      2.00000
    346       0.1989      2.00000
    347       0.2138      2.00000
    348       0.2224      2.00000
    349       0.2487      2.00000
    350       0.2561      2.00000
    351       0.2660      2.00000
    352       0.2918      2.00000
    353       0.2984      2.00000
    354       0.3171      2.00000
    355       0.3685      2.00000
    356       0.3762      2.00000
    357       0.3967      2.00000
    358       0.4018      2.00000
    359       0.4152      2.00000
    360       0.4287      2.00000
    361       0.4442      2.00000
    362       0.4467      2.00000
    363       0.5160      2.00000
    364       0.5178      2.00000
    365       0.5712      2.00000
    366       0.6486      2.00000
    367       0.6513      2.00000
    368       0.7308      2.00000
    369       0.7768      2.00000
    370       0.8181      2.00000
    371       0.8431      2.00000
    372       0.8809      2.00000
    373       0.8893      2.00000
    374       0.9083      2.00000
    375       0.9544      2.00000
    376       0.9843      2.00000
    377       0.9874      2.00000
    378       1.0066      2.00000
    379       1.0328      2.00000
    380       1.0716      2.00000
    381       1.0949      2.00000
    382       1.1179      2.00000
    383       1.1346      2.00000
    384       1.1388      2.00000
    385       1.1571      2.00000
    386       1.1635      2.00000
    387       1.2171      2.00000
    388       1.2231      2.00000
    389       1.2338      2.00000
    390       1.2424      2.00000
    391       1.2593      2.00000
    392       1.2680      2.00000
    393       1.2768      2.00000
    394       1.2817      2.00000
    395       1.3278      2.00000
    396       1.3373      2.00000
    397       1.3766      2.00000
    398       1.3921      2.00000
    399       1.4233      2.00000
    400       1.4386      2.00000
    401       1.4472      2.00000
    402       1.4572      2.00000
    403       1.4629      2.00000
    404       1.4680      2.00000
    405       1.4790      2.00000
    406       1.4978      2.00000
    407       1.5060      2.00000
    408       1.5380      2.00000
    409       1.5507      2.00000
    410       1.5571      2.00000
    411       1.5755      2.00000
    412       1.5817      2.00000
    413       1.6012      2.00000
    414       1.6096      2.00000
    415       1.6492      2.00000
    416       1.6505      2.00000
    417       1.6642      2.00000
    418       1.6902      2.00000
    419       1.7150      2.00000
    420       1.7440      2.00000
    421       1.7514      2.00000
    422       1.7860      2.00000
    423       1.8075      2.00000
    424       1.8105      2.00000
    425       1.8348      2.00000
    426       1.8790      2.00000
    427       1.9104      2.00000
    428       1.9163      2.00000
    429       1.9243      2.00000
    430       1.9908      2.00000
    431       1.9924      2.00000
    432       2.0133      2.00000
    433       6.8304      0.00000
    434       7.6304      0.00000
    435       7.7286      0.00000
    436       8.0601      0.00000
    437       8.1486      0.00000
    438       8.1999      0.00000
    439       8.2275      0.00000
    440       8.4033      0.00000
    441       8.4527      0.00000
    442       8.4989      0.00000
    443       8.5238      0.00000
    444       8.5589      0.00000
    445       8.5682      0.00000
    446       8.5754      0.00000
    447       8.6107      0.00000
    448       8.6617      0.00000
    449       8.6752      0.00000
    450       8.7019      0.00000
    451       8.7123      0.00000
    452       8.7512      0.00000
    453       8.7665      0.00000
    454       8.7711      0.00000
    455       8.8344      0.00000
    456       8.8443      0.00000
    457       8.8595      0.00000
    458       8.8615      0.00000
    459       8.9026      0.00000
    460       8.9294      0.00000
    461       8.9382      0.00000
    462       8.9501      0.00000
    463       8.9615      0.00000
    464       8.9768      0.00000
    465       8.9887      0.00000
    466       8.9978      0.00000
    467       9.0428      0.00000
    468       9.0763      0.00000
    469       9.1159      0.00000
    470       9.1248      0.00000
    471       9.1402      0.00000
    472       9.1685      0.00000
    473       9.1800      0.00000
    474       9.2046      0.00000
    475       9.2196      0.00000
    476       9.2361      0.00000
    477       9.2676      0.00000
    478       9.2729      0.00000
    479       9.2900      0.00000
    480       9.3101      0.00000
    481       9.3137      0.00000
    482       9.3217      0.00000
    483       9.3305      0.00000
    484       9.3514      0.00000
    485       9.3645      0.00000
    486       9.3894      0.00000
    487       9.4008      0.00000
    488       9.4218      0.00000
    489       9.4457      0.00000
    490       9.4547      0.00000
    491       9.4625      0.00000
    492       9.4789      0.00000
    493       9.4882      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5218      0.00000
    497       9.5350      0.00000
    498       9.5516      0.00000
    499       9.5824      0.00000
    500       9.5895      0.00000
    501       9.6011      0.00000
    502       9.6261      0.00000
    503       9.6291      0.00000
    504       9.6544      0.00000
    505       9.6670      0.00000
    506       9.6777      0.00000
    507       9.6843      0.00000
    508       9.6971      0.00000
    509       9.7092      0.00000
    510       9.7272      0.00000
    511       9.7384      0.00000
    512       9.7491      0.00000
    513       9.7628      0.00000
    514       9.7815      0.00000
    515       9.8013      0.00000
    516       9.8070      0.00000
    517       9.8175      0.00000
    518       9.8371      0.00000
    519       9.8559      0.00000
    520       9.8611      0.00000
    521       9.8795      0.00000
    522       9.8880      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2900      2.00000
      3     -36.2120      2.00000
      4     -36.1540      2.00000
      5     -36.1492      2.00000
      6     -36.1483      2.00000
      7     -36.0917      2.00000
      8     -35.9546      2.00000
      9     -35.8936      2.00000
     10     -35.8915      2.00000
     11     -35.8586      2.00000
     12     -35.8276      2.00000
     13     -35.7685      2.00000
     14     -35.7596      2.00000
     15     -35.7471      2.00000
     16     -35.7398      2.00000
     17     -35.7273      2.00000
     18     -35.7201      2.00000
     19     -35.6914      2.00000
     20     -35.6842      2.00000
     21     -35.6492      2.00000
     22     -35.5392      2.00000
     23     -35.5384      2.00000
     24     -35.5266      2.00000
     25     -35.5138      2.00000
     26     -35.5036      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4323      2.00000
     30     -35.4208      2.00000
     31     -18.8049      2.00000
     32     -18.6934      2.00000
     33     -18.5618      2.00000
     34     -18.3714      2.00000
     35     -18.3541      2.00000
     36     -18.3217      2.00000
     37     -18.3149      2.00000
     38     -18.2544      2.00000
     39     -18.2372      2.00000
     40     -18.1967      2.00000
     41     -18.1112      2.00000
     42     -18.1049      2.00000
     43     -18.0437      2.00000
     44     -18.0312      2.00000
     45     -18.0090      2.00000
     46     -17.9920      2.00000
     47     -17.9819      2.00000
     48     -17.9131      2.00000
     49     -17.8498      2.00000
     50     -17.6749      2.00000
     51     -17.6417      2.00000
     52     -17.5385      2.00000
     53     -17.5249      2.00000
     54     -17.5053      2.00000
     55     -17.4771      2.00000
     56     -17.4516      2.00000
     57     -17.3911      2.00000
     58     -17.3694      2.00000
     59     -17.3354      2.00000
     60     -17.3258      2.00000
     61     -17.3145      2.00000
     62     -17.3027      2.00000
     63     -17.2873      2.00000
     64     -17.2293      2.00000
     65     -17.2142      2.00000
     66     -17.2055      2.00000
     67     -17.2006      2.00000
     68     -17.1839      2.00000
     69     -17.1784      2.00000
     70     -17.1671      2.00000
     71     -17.1518      2.00000
     72     -17.1460      2.00000
     73     -17.1216      2.00000
     74     -17.1102      2.00000
     75     -17.0822      2.00000
     76     -17.0700      2.00000
     77     -17.0650      2.00000
     78     -17.0409      2.00000
     79     -17.0406      2.00000
     80     -17.0222      2.00000
     81     -17.0172      2.00000
     82     -17.0103      2.00000
     83     -16.9970      2.00000
     84     -16.9906      2.00000
     85     -16.9808      2.00000
     86     -16.9672      2.00000
     87     -16.9633      2.00000
     88     -16.9576      2.00000
     89     -16.9458      2.00000
     90     -16.9293      2.00000
     91     -16.9211      2.00000
     92     -16.9154      2.00000
     93     -16.9000      2.00000
     94     -16.8929      2.00000
     95     -16.8825      2.00000
     96     -16.8611      2.00000
     97     -16.8566      2.00000
     98     -16.8487      2.00000
     99     -16.8409      2.00000
    100     -16.8234      2.00000
    101     -16.8181      2.00000
    102     -16.8086      2.00000
    103     -16.8070      2.00000
    104     -16.7921      2.00000
    105     -16.7839      2.00000
    106     -16.7746      2.00000
    107     -16.7595      2.00000
    108     -16.7539      2.00000
    109     -16.7453      2.00000
    110     -16.7415      2.00000
    111     -16.7295      2.00000
    112     -16.7133      2.00000
    113     -16.7057      2.00000
    114     -16.7038      2.00000
    115     -16.6906      2.00000
    116     -16.6880      2.00000
    117     -16.6734      2.00000
    118     -16.6690      2.00000
    119     -16.6480      2.00000
    120     -16.6324      2.00000
    121     -16.6243      2.00000
    122     -16.6207      2.00000
    123     -16.5985      2.00000
    124     -16.5882      2.00000
    125     -16.5797      2.00000
    126     -16.5718      2.00000
    127     -16.5668      2.00000
    128     -16.5538      2.00000
    129     -16.5479      2.00000
    130     -16.5368      2.00000
    131     -16.5284      2.00000
    132     -16.4806      2.00000
    133     -16.4664      2.00000
    134     -16.4353      2.00000
    135     -16.4263      2.00000
    136     -16.4025      2.00000
    137     -16.3940      2.00000
    138     -16.3638      2.00000
    139     -16.3346      2.00000
    140     -15.8700      2.00000
    141     -15.7642      2.00000
    142     -15.7471      2.00000
    143     -15.6722      2.00000
    144     -15.5789      2.00000
    145     -15.5463      2.00000
    146     -15.5256      2.00000
    147     -15.4931      2.00000
    148     -15.4587      2.00000
    149     -15.4068      2.00000
    150     -15.3908      2.00000
    151     -15.3763      2.00000
    152     -15.3687      2.00000
    153     -15.3580      2.00000
    154     -15.3419      2.00000
    155     -15.3021      2.00000
    156     -15.2907      2.00000
    157     -15.2796      2.00000
    158     -15.2463      2.00000
    159     -15.2136      2.00000
    160     -15.2058      2.00000
    161     -15.2002      2.00000
    162     -15.1963      2.00000
    163     -15.1897      2.00000
    164     -15.1789      2.00000
    165     -15.1733      2.00000
    166     -15.1670      2.00000
    167     -15.1507      2.00000
    168     -15.1398      2.00000
    169     -15.1070      2.00000
    170     -15.0951      2.00000
    171     -15.0780      2.00000
    172     -15.0695      2.00000
    173     -15.0493      2.00000
    174     -15.0400      2.00000
    175     -15.0306      2.00000
    176     -15.0073      2.00000
    177     -14.9938      2.00000
    178     -14.9852      2.00000
    179     -14.9766      2.00000
    180     -14.9548      2.00000
    181     -14.9373      2.00000
    182     -14.9212      2.00000
    183     -14.9100      2.00000
    184     -14.8951      2.00000
    185     -14.8821      2.00000
    186     -14.8678      2.00000
    187     -14.8558      2.00000
    188     -14.8452      2.00000
    189     -14.8299      2.00000
    190     -14.8229      2.00000
    191     -14.7901      2.00000
    192     -14.7647      2.00000
    193     -14.7555      2.00000
    194     -14.7439      2.00000
    195     -14.7239      2.00000
    196     -14.5585      2.00000
    197     -14.5271      2.00000
    198     -14.4515      2.00000
    199      -6.5250      2.00000
    200      -5.4179      2.00000
    201      -5.3303      2.00000
    202      -5.2444      2.00000
    203      -5.0850      2.00000
    204      -5.0783      2.00000
    205      -4.9958      2.00000
    206      -4.9764      2.00000
    207      -4.9549      2.00000
    208      -4.9343      2.00000
    209      -4.8817      2.00000
    210      -4.8024      2.00000
    211      -4.7879      2.00000
    212      -4.7454      2.00000
    213      -4.6979      2.00000
    214      -4.6779      2.00000
    215      -4.6643      2.00000
    216      -4.6006      2.00000
    217      -4.5334      2.00000
    218      -3.7012      2.00000
    219      -3.4709      2.00000
    220      -3.3760      2.00000
    221      -3.2533      2.00000
    222      -3.2050      2.00000
    223      -3.1528      2.00000
    224      -3.1331      2.00000
    225      -3.1102      2.00000
    226      -3.0918      2.00000
    227      -3.0588      2.00000
    228      -3.0143      2.00000
    229      -3.0025      2.00000
    230      -2.9609      2.00000
    231      -2.9569      2.00000
    232      -2.9510      2.00000
    233      -2.9353      2.00000
    234      -2.8979      2.00000
    235      -2.8565      2.00000
    236      -2.8332      2.00000
    237      -2.7903      2.00000
    238      -2.7727      2.00000
    239      -2.7681      2.00000
    240      -2.7359      2.00000
    241      -2.7276      2.00000
    242      -2.7202      2.00000
    243      -2.7006      2.00000
    244      -2.6953      2.00000
    245      -2.6901      2.00000
    246      -2.6675      2.00000
    247      -2.6414      2.00000
    248      -2.6307      2.00000
    249      -2.6229      2.00000
    250      -2.5883      2.00000
    251      -2.5805      2.00000
    252      -2.5782      2.00000
    253      -2.5655      2.00000
    254      -2.5323      2.00000
    255      -2.5107      2.00000
    256      -2.4907      2.00000
    257      -2.4793      2.00000
    258      -2.4438      2.00000
    259      -2.4185      2.00000
    260      -2.3925      2.00000
    261      -2.3886      2.00000
    262      -2.3745      2.00000
    263      -2.3414      2.00000
    264      -2.3325      2.00000
    265      -2.2944      2.00000
    266      -2.2866      2.00000
    267      -2.2506      2.00000
    268      -2.2156      2.00000
    269      -2.2006      2.00000
    270      -2.1855      2.00000
    271      -2.1749      2.00000
    272      -2.1484      2.00000
    273      -2.1217      2.00000
    274      -2.0789      2.00000
    275      -2.0230      2.00000
    276      -1.9475      2.00000
    277      -1.6220      2.00000
    278      -1.4789      2.00000
    279      -1.2256      2.00000
    280      -1.1518      2.00000
    281      -1.0901      2.00000
    282      -1.0342      2.00000
    283      -1.0024      2.00000
    284      -0.9886      2.00000
    285      -0.9586      2.00000
    286      -0.8687      2.00000
    287      -0.8506      2.00000
    288      -0.8368      2.00000
    289      -0.8093      2.00000
    290      -0.7850      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7336      2.00000
    294      -0.7211      2.00000
    295      -0.6903      2.00000
    296      -0.6823      2.00000
    297      -0.6765      2.00000
    298      -0.6360      2.00000
    299      -0.6216      2.00000
    300      -0.6076      2.00000
    301      -0.5837      2.00000
    302      -0.5592      2.00000
    303      -0.5513      2.00000
    304      -0.5435      2.00000
    305      -0.5327      2.00000
    306      -0.4891      2.00000
    307      -0.4637      2.00000
    308      -0.4571      2.00000
    309      -0.4472      2.00000
    310      -0.4273      2.00000
    311      -0.4080      2.00000
    312      -0.3808      2.00000
    313      -0.3696      2.00000
    314      -0.3627      2.00000
    315      -0.3449      2.00000
    316      -0.3343      2.00000
    317      -0.3075      2.00000
    318      -0.3016      2.00000
    319      -0.2890      2.00000
    320      -0.2826      2.00000
    321      -0.2619      2.00000
    322      -0.2345      2.00000
    323      -0.2319      2.00000
    324      -0.2238      2.00000
    325      -0.2173      2.00000
    326      -0.1946      2.00000
    327      -0.1818      2.00000
    328      -0.1655      2.00000
    329      -0.1592      2.00000
    330      -0.1319      2.00000
    331      -0.1194      2.00000
    332      -0.1177      2.00000
    333      -0.0874      2.00000
    334      -0.0759      2.00000
    335      -0.0526      2.00000
    336      -0.0265      2.00000
    337      -0.0014      2.00000
    338       0.0083      2.00000
    339       0.0316      2.00000
    340       0.0417      2.00000
    341       0.0589      2.00000
    342       0.0750      2.00000
    343       0.0841      2.00000
    344       0.1241      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2019      2.00000
    348       0.2115      2.00000
    349       0.2261      2.00000
    350       0.2331      2.00000
    351       0.2562      2.00000
    352       0.2783      2.00000
    353       0.3012      2.00000
    354       0.3295      2.00000
    355       0.3447      2.00000
    356       0.3771      2.00000
    357       0.4099      2.00000
    358       0.4236      2.00000
    359       0.4597      2.00000
    360       0.4747      2.00000
    361       0.4913      2.00000
    362       0.5308      2.00000
    363       0.5475      2.00000
    364       0.5575      2.00000
    365       0.6507      2.00000
    366       0.6709      2.00000
    367       0.6811      2.00000
    368       0.7043      2.00000
    369       0.7221      2.00000
    370       0.7583      2.00000
    371       0.8360      2.00000
    372       0.8571      2.00000
    373       0.9065      2.00000
    374       0.9227      2.00000
    375       0.9749      2.00000
    376       1.0064      2.00000
    377       1.0134      2.00000
    378       1.0484      2.00000
    379       1.0544      2.00000
    380       1.0919      2.00000
    381       1.1069      2.00000
    382       1.1142      2.00000
    383       1.1555      2.00000
    384       1.1647      2.00000
    385       1.1908      2.00000
    386       1.1996      2.00000
    387       1.2200      2.00000
    388       1.2340      2.00000
    389       1.2517      2.00000
    390       1.2659      2.00000
    391       1.2725      2.00000
    392       1.2876      2.00000
    393       1.2925      2.00000
    394       1.3180      2.00000
    395       1.3380      2.00000
    396       1.3461      2.00000
    397       1.3679      2.00000
    398       1.3725      2.00000
    399       1.3968      2.00000
    400       1.4025      2.00000
    401       1.4128      2.00000
    402       1.4317      2.00000
    403       1.4410      2.00000
    404       1.4694      2.00000
    405       1.4757      2.00000
    406       1.4834      2.00000
    407       1.4978      2.00000
    408       1.5090      2.00000
    409       1.5124      2.00000
    410       1.5426      2.00000
    411       1.5523      2.00000
    412       1.5694      2.00000
    413       1.6004      2.00000
    414       1.6140      2.00000
    415       1.6151      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6528      2.00000
    419       1.6923      2.00000
    420       1.6997      2.00000
    421       1.7150      2.00000
    422       1.7465      2.00000
    423       1.7655      2.00000
    424       1.7872      2.00000
    425       1.8025      2.00000
    426       1.8239      2.00000
    427       1.8292      2.00000
    428       1.8785      2.00000
    429       1.9334      2.00000
    430       1.9694      2.00000
    431       1.9912      2.00000
    432       2.0456      2.00000
    433       7.2602      0.00000
    434       7.9483      0.00000
    435       8.0164      0.00000
    436       8.0681      0.00000
    437       8.0814      0.00000
    438       8.1607      0.00000
    439       8.2389      0.00000
    440       8.3485      0.00000
    441       8.4087      0.00000
    442       8.4379      0.00000
    443       8.4782      0.00000
    444       8.5087      0.00000
    445       8.5730      0.00000
    446       8.5939      0.00000
    447       8.6088      0.00000
    448       8.6275      0.00000
    449       8.6634      0.00000
    450       8.6698      0.00000
    451       8.7169      0.00000
    452       8.7416      0.00000
    453       8.7665      0.00000
    454       8.8024      0.00000
    455       8.8134      0.00000
    456       8.8293      0.00000
    457       8.8631      0.00000
    458       8.8834      0.00000
    459       8.9055      0.00000
    460       8.9153      0.00000
    461       8.9500      0.00000
    462       8.9786      0.00000
    463       8.9963      0.00000
    464       9.0054      0.00000
    465       9.0333      0.00000
    466       9.0432      0.00000
    467       9.0706      0.00000
    468       9.0891      0.00000
    469       9.1114      0.00000
    470       9.1267      0.00000
    471       9.1470      0.00000
    472       9.1661      0.00000
    473       9.1763      0.00000
    474       9.2035      0.00000
    475       9.2207      0.00000
    476       9.2297      0.00000
    477       9.2385      0.00000
    478       9.2559      0.00000
    479       9.2596      0.00000
    480       9.2719      0.00000
    481       9.3009      0.00000
    482       9.3136      0.00000
    483       9.3325      0.00000
    484       9.3382      0.00000
    485       9.3663      0.00000
    486       9.3712      0.00000
    487       9.3984      0.00000
    488       9.4034      0.00000
    489       9.4160      0.00000
    490       9.4221      0.00000
    491       9.4367      0.00000
    492       9.4415      0.00000
    493       9.4630      0.00000
    494       9.4819      0.00000
    495       9.4944      0.00000
    496       9.5101      0.00000
    497       9.5288      0.00000
    498       9.5336      0.00000
    499       9.5528      0.00000
    500       9.5649      0.00000
    501       9.5727      0.00000
    502       9.6027      0.00000
    503       9.6092      0.00000
    504       9.6141      0.00000
    505       9.6243      0.00000
    506       9.6388      0.00000
    507       9.6444      0.00000
    508       9.6595      0.00000
    509       9.6789      0.00000
    510       9.6863      0.00000
    511       9.7080      0.00000
    512       9.7122      0.00000
    513       9.7136      0.00000
    514       9.7317      0.00000
    515       9.7660      0.00000
    516       9.7809      0.00000
    517       9.8055      0.00000
    518       9.8219      0.00000
    519       9.8430      0.00000
    520       9.8506      0.00000
    521       9.8573      0.00000
    522       9.8819      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2900      2.00000
      3     -36.2120      2.00000
      4     -36.1539      2.00000
      5     -36.1493      2.00000
      6     -36.1483      2.00000
      7     -36.0917      2.00000
      8     -35.9546      2.00000
      9     -35.8936      2.00000
     10     -35.8915      2.00000
     11     -35.8586      2.00000
     12     -35.8276      2.00000
     13     -35.7685      2.00000
     14     -35.7596      2.00000
     15     -35.7471      2.00000
     16     -35.7398      2.00000
     17     -35.7273      2.00000
     18     -35.7201      2.00000
     19     -35.6914      2.00000
     20     -35.6842      2.00000
     21     -35.6492      2.00000
     22     -35.5392      2.00000
     23     -35.5384      2.00000
     24     -35.5267      2.00000
     25     -35.5138      2.00000
     26     -35.5036      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4323      2.00000
     30     -35.4208      2.00000
     31     -18.8129      2.00000
     32     -18.6508      2.00000
     33     -18.6010      2.00000
     34     -18.3726      2.00000
     35     -18.3522      2.00000
     36     -18.3216      2.00000
     37     -18.3083      2.00000
     38     -18.2614      2.00000
     39     -18.2285      2.00000
     40     -18.2064      2.00000
     41     -18.1145      2.00000
     42     -18.1029      2.00000
     43     -18.0372      2.00000
     44     -18.0306      2.00000
     45     -18.0166      2.00000
     46     -17.9944      2.00000
     47     -17.9830      2.00000
     48     -17.9115      2.00000
     49     -17.8500      2.00000
     50     -17.6525      2.00000
     51     -17.6286      2.00000
     52     -17.5707      2.00000
     53     -17.5234      2.00000
     54     -17.4873      2.00000
     55     -17.4684      2.00000
     56     -17.4300      2.00000
     57     -17.4177      2.00000
     58     -17.3932      2.00000
     59     -17.3533      2.00000
     60     -17.3284      2.00000
     61     -17.3098      2.00000
     62     -17.2997      2.00000
     63     -17.2664      2.00000
     64     -17.2222      2.00000
     65     -17.2161      2.00000
     66     -17.2109      2.00000
     67     -17.2045      2.00000
     68     -17.1921      2.00000
     69     -17.1824      2.00000
     70     -17.1686      2.00000
     71     -17.1619      2.00000
     72     -17.1322      2.00000
     73     -17.1215      2.00000
     74     -17.1005      2.00000
     75     -17.0777      2.00000
     76     -17.0730      2.00000
     77     -17.0571      2.00000
     78     -17.0464      2.00000
     79     -17.0398      2.00000
     80     -17.0273      2.00000
     81     -17.0152      2.00000
     82     -17.0081      2.00000
     83     -17.0007      2.00000
     84     -16.9852      2.00000
     85     -16.9753      2.00000
     86     -16.9701      2.00000
     87     -16.9659      2.00000
     88     -16.9604      2.00000
     89     -16.9534      2.00000
     90     -16.9378      2.00000
     91     -16.9191      2.00000
     92     -16.9122      2.00000
     93     -16.8954      2.00000
     94     -16.8858      2.00000
     95     -16.8785      2.00000
     96     -16.8657      2.00000
     97     -16.8554      2.00000
     98     -16.8447      2.00000
     99     -16.8435      2.00000
    100     -16.8258      2.00000
    101     -16.8212      2.00000
    102     -16.8133      2.00000
    103     -16.7913      2.00000
    104     -16.7901      2.00000
    105     -16.7837      2.00000
    106     -16.7760      2.00000
    107     -16.7672      2.00000
    108     -16.7543      2.00000
    109     -16.7473      2.00000
    110     -16.7378      2.00000
    111     -16.7355      2.00000
    112     -16.7214      2.00000
    113     -16.7084      2.00000
    114     -16.6959      2.00000
    115     -16.6942      2.00000
    116     -16.6887      2.00000
    117     -16.6799      2.00000
    118     -16.6585      2.00000
    119     -16.6449      2.00000
    120     -16.6346      2.00000
    121     -16.6270      2.00000
    122     -16.6136      2.00000
    123     -16.5936      2.00000
    124     -16.5933      2.00000
    125     -16.5766      2.00000
    126     -16.5690      2.00000
    127     -16.5646      2.00000
    128     -16.5530      2.00000
    129     -16.5472      2.00000
    130     -16.5362      2.00000
    131     -16.5279      2.00000
    132     -16.4903      2.00000
    133     -16.4644      2.00000
    134     -16.4341      2.00000
    135     -16.4298      2.00000
    136     -16.3994      2.00000
    137     -16.3957      2.00000
    138     -16.3606      2.00000
    139     -16.3354      2.00000
    140     -15.8656      2.00000
    141     -15.7570      2.00000
    142     -15.7271      2.00000
    143     -15.6888      2.00000
    144     -15.5985      2.00000
    145     -15.5584      2.00000
    146     -15.5340      2.00000
    147     -15.4944      2.00000
    148     -15.4422      2.00000
    149     -15.4077      2.00000
    150     -15.3935      2.00000
    151     -15.3827      2.00000
    152     -15.3726      2.00000
    153     -15.3505      2.00000
    154     -15.3307      2.00000
    155     -15.3164      2.00000
    156     -15.2855      2.00000
    157     -15.2694      2.00000
    158     -15.2386      2.00000
    159     -15.2209      2.00000
    160     -15.2146      2.00000
    161     -15.1994      2.00000
    162     -15.1950      2.00000
    163     -15.1838      2.00000
    164     -15.1790      2.00000
    165     -15.1737      2.00000
    166     -15.1639      2.00000
    167     -15.1549      2.00000
    168     -15.1353      2.00000
    169     -15.1097      2.00000
    170     -15.0948      2.00000
    171     -15.0760      2.00000
    172     -15.0694      2.00000
    173     -15.0478      2.00000
    174     -15.0401      2.00000
    175     -15.0272      2.00000
    176     -15.0041      2.00000
    177     -14.9982      2.00000
    178     -14.9896      2.00000
    179     -14.9759      2.00000
    180     -14.9602      2.00000
    181     -14.9336      2.00000
    182     -14.9226      2.00000
    183     -14.9126      2.00000
    184     -14.8913      2.00000
    185     -14.8876      2.00000
    186     -14.8656      2.00000
    187     -14.8549      2.00000
    188     -14.8409      2.00000
    189     -14.8325      2.00000
    190     -14.8205      2.00000
    191     -14.7898      2.00000
    192     -14.7648      2.00000
    193     -14.7568      2.00000
    194     -14.7424      2.00000
    195     -14.7251      2.00000
    196     -14.5589      2.00000
    197     -14.5267      2.00000
    198     -14.4515      2.00000
    199      -6.5227      2.00000
    200      -5.4196      2.00000
    201      -5.3056      2.00000
    202      -5.2819      2.00000
    203      -5.0870      2.00000
    204      -5.0710      2.00000
    205      -4.9890      2.00000
    206      -4.9642      2.00000
    207      -4.9585      2.00000
    208      -4.9384      2.00000
    209      -4.8812      2.00000
    210      -4.7986      2.00000
    211      -4.7890      2.00000
    212      -4.7486      2.00000
    213      -4.7044      2.00000
    214      -4.6749      2.00000
    215      -4.6629      2.00000
    216      -4.6005      2.00000
    217      -4.5342      2.00000
    218      -3.6512      2.00000
    219      -3.4728      2.00000
    220      -3.3989      2.00000
    221      -3.2724      2.00000
    222      -3.2471      2.00000
    223      -3.1923      2.00000
    224      -3.1380      2.00000
    225      -3.0885      2.00000
    226      -3.0623      2.00000
    227      -3.0482      2.00000
    228      -3.0062      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9652      2.00000
    232      -2.9553      2.00000
    233      -2.9196      2.00000
    234      -2.9101      2.00000
    235      -2.8601      2.00000
    236      -2.8257      2.00000
    237      -2.7970      2.00000
    238      -2.7888      2.00000
    239      -2.7637      2.00000
    240      -2.7350      2.00000
    241      -2.7272      2.00000
    242      -2.7195      2.00000
    243      -2.7096      2.00000
    244      -2.6977      2.00000
    245      -2.6898      2.00000
    246      -2.6841      2.00000
    247      -2.6491      2.00000
    248      -2.6209      2.00000
    249      -2.6147      2.00000
    250      -2.5867      2.00000
    251      -2.5711      2.00000
    252      -2.5671      2.00000
    253      -2.5524      2.00000
    254      -2.5358      2.00000
    255      -2.5102      2.00000
    256      -2.4907      2.00000
    257      -2.4761      2.00000
    258      -2.4448      2.00000
    259      -2.4199      2.00000
    260      -2.3914      2.00000
    261      -2.3840      2.00000
    262      -2.3720      2.00000
    263      -2.3439      2.00000
    264      -2.3279      2.00000
    265      -2.3068      2.00000
    266      -2.2787      2.00000
    267      -2.2520      2.00000
    268      -2.2175      2.00000
    269      -2.1963      2.00000
    270      -2.1864      2.00000
    271      -2.1751      2.00000
    272      -2.1436      2.00000
    273      -2.1222      2.00000
    274      -2.0818      2.00000
    275      -2.0197      2.00000
    276      -1.9493      2.00000
    277      -1.6220      2.00000
    278      -1.4389      2.00000
    279      -1.2244      2.00000
    280      -1.1624      2.00000
    281      -1.0980      2.00000
    282      -1.0641      2.00000
    283      -1.0005      2.00000
    284      -0.9858      2.00000
    285      -0.9606      2.00000
    286      -0.8736      2.00000
    287      -0.8530      2.00000
    288      -0.8426      2.00000
    289      -0.8031      2.00000
    290      -0.7891      2.00000
    291      -0.7678      2.00000
    292      -0.7457      2.00000
    293      -0.7398      2.00000
    294      -0.7243      2.00000
    295      -0.6893      2.00000
    296      -0.6741      2.00000
    297      -0.6592      2.00000
    298      -0.6411      2.00000
    299      -0.6330      2.00000
    300      -0.6202      2.00000
    301      -0.6008      2.00000
    302      -0.5601      2.00000
    303      -0.5479      2.00000
    304      -0.5440      2.00000
    305      -0.5397      2.00000
    306      -0.4928      2.00000
    307      -0.4768      2.00000
    308      -0.4502      2.00000
    309      -0.4478      2.00000
    310      -0.4214      2.00000
    311      -0.3910      2.00000
    312      -0.3831      2.00000
    313      -0.3789      2.00000
    314      -0.3637      2.00000
    315      -0.3411      2.00000
    316      -0.3235      2.00000
    317      -0.3077      2.00000
    318      -0.3016      2.00000
    319      -0.2854      2.00000
    320      -0.2802      2.00000
    321      -0.2694      2.00000
    322      -0.2407      2.00000
    323      -0.2375      2.00000
    324      -0.2266      2.00000
    325      -0.2156      2.00000
    326      -0.2034      2.00000
    327      -0.1815      2.00000
    328      -0.1579      2.00000
    329      -0.1528      2.00000
    330      -0.1405      2.00000
    331      -0.1212      2.00000
    332      -0.1138      2.00000
    333      -0.0831      2.00000
    334      -0.0684      2.00000
    335      -0.0433      2.00000
    336      -0.0159      2.00000
    337      -0.0079      2.00000
    338       0.0127      2.00000
    339       0.0203      2.00000
    340       0.0516      2.00000
    341       0.0640      2.00000
    342       0.0738      2.00000
    343       0.0791      2.00000
    344       0.1363      2.00000
    345       0.1539      2.00000
    346       0.1607      2.00000
    347       0.2029      2.00000
    348       0.2058      2.00000
    349       0.2287      2.00000
    350       0.2440      2.00000
    351       0.2538      2.00000
    352       0.2784      2.00000
    353       0.3018      2.00000
    354       0.3353      2.00000
    355       0.3423      2.00000
    356       0.3834      2.00000
    357       0.4025      2.00000
    358       0.4302      2.00000
    359       0.4506      2.00000
    360       0.4792      2.00000
    361       0.4912      2.00000
    362       0.5197      2.00000
    363       0.5511      2.00000
    364       0.5596      2.00000
    365       0.6548      2.00000
    366       0.6802      2.00000
    367       0.6987      2.00000
    368       0.7108      2.00000
    369       0.7258      2.00000
    370       0.7513      2.00000
    371       0.8268      2.00000
    372       0.8662      2.00000
    373       0.9066      2.00000
    374       0.9526      2.00000
    375       0.9556      2.00000
    376       0.9968      2.00000
    377       1.0095      2.00000
    378       1.0430      2.00000
    379       1.0580      2.00000
    380       1.0882      2.00000
    381       1.1020      2.00000
    382       1.1305      2.00000
    383       1.1384      2.00000
    384       1.1498      2.00000
    385       1.1802      2.00000
    386       1.2159      2.00000
    387       1.2172      2.00000
    388       1.2432      2.00000
    389       1.2468      2.00000
    390       1.2600      2.00000
    391       1.2647      2.00000
    392       1.2890      2.00000
    393       1.3045      2.00000
    394       1.3258      2.00000
    395       1.3340      2.00000
    396       1.3473      2.00000
    397       1.3720      2.00000
    398       1.3765      2.00000
    399       1.3850      2.00000
    400       1.4148      2.00000
    401       1.4186      2.00000
    402       1.4336      2.00000
    403       1.4448      2.00000
    404       1.4528      2.00000
    405       1.4699      2.00000
    406       1.4845      2.00000
    407       1.4972      2.00000
    408       1.5085      2.00000
    409       1.5200      2.00000
    410       1.5357      2.00000
    411       1.5547      2.00000
    412       1.5793      2.00000
    413       1.5920      2.00000
    414       1.6036      2.00000
    415       1.6222      2.00000
    416       1.6251      2.00000
    417       1.6482      2.00000
    418       1.6607      2.00000
    419       1.6868      2.00000
    420       1.7030      2.00000
    421       1.7194      2.00000
    422       1.7475      2.00000
    423       1.7633      2.00000
    424       1.7889      2.00000
    425       1.8035      2.00000
    426       1.8235      2.00000
    427       1.8325      2.00000
    428       1.8757      2.00000
    429       1.9341      2.00000
    430       1.9697      2.00000
    431       1.9886      2.00000
    432       2.0458      2.00000
    433       7.2679      0.00000
    434       7.8709      0.00000
    435       8.0204      0.00000
    436       8.0811      0.00000
    437       8.1115      0.00000
    438       8.1539      0.00000
    439       8.2944      0.00000
    440       8.3746      0.00000
    441       8.3911      0.00000
    442       8.4393      0.00000
    443       8.4633      0.00000
    444       8.5081      0.00000
    445       8.5362      0.00000
    446       8.5774      0.00000
    447       8.6312      0.00000
    448       8.6433      0.00000
    449       8.6820      0.00000
    450       8.7102      0.00000
    451       8.7389      0.00000
    452       8.7477      0.00000
    453       8.7574      0.00000
    454       8.7736      0.00000
    455       8.8203      0.00000
    456       8.8380      0.00000
    457       8.8676      0.00000
    458       8.8857      0.00000
    459       8.9142      0.00000
    460       8.9202      0.00000
    461       8.9395      0.00000
    462       8.9508      0.00000
    463       8.9887      0.00000
    464       9.0110      0.00000
    465       9.0345      0.00000
    466       9.0369      0.00000
    467       9.0581      0.00000
    468       9.0855      0.00000
    469       9.1086      0.00000
    470       9.1288      0.00000
    471       9.1407      0.00000
    472       9.1452      0.00000
    473       9.1622      0.00000
    474       9.1883      0.00000
    475       9.1967      0.00000
    476       9.2165      0.00000
    477       9.2322      0.00000
    478       9.2529      0.00000
    479       9.2742      0.00000
    480       9.2869      0.00000
    481       9.2982      0.00000
    482       9.3041      0.00000
    483       9.3255      0.00000
    484       9.3407      0.00000
    485       9.3549      0.00000
    486       9.3678      0.00000
    487       9.3822      0.00000
    488       9.3859      0.00000
    489       9.4028      0.00000
    490       9.4202      0.00000
    491       9.4357      0.00000
    492       9.4450      0.00000
    493       9.4698      0.00000
    494       9.4971      0.00000
    495       9.5042      0.00000
    496       9.5225      0.00000
    497       9.5282      0.00000
    498       9.5526      0.00000
    499       9.5556      0.00000
    500       9.5621      0.00000
    501       9.5747      0.00000
    502       9.5894      0.00000
    503       9.5968      0.00000
    504       9.6175      0.00000
    505       9.6244      0.00000
    506       9.6334      0.00000
    507       9.6379      0.00000
    508       9.6498      0.00000
    509       9.6700      0.00000
    510       9.6917      0.00000
    511       9.6938      0.00000
    512       9.7178      0.00000
    513       9.7255      0.00000
    514       9.7425      0.00000
    515       9.7587      0.00000
    516       9.7768      0.00000
    517       9.8155      0.00000
    518       9.8251      0.00000
    519       9.8423      0.00000
    520       9.8575      0.00000
    521       9.8635      0.00000
    522       9.8827      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2900      2.00000
      3     -36.2120      2.00000
      4     -36.1540      2.00000
      5     -36.1493      2.00000
      6     -36.1482      2.00000
      7     -36.0917      2.00000
      8     -35.9546      2.00000
      9     -35.8936      2.00000
     10     -35.8915      2.00000
     11     -35.8586      2.00000
     12     -35.8276      2.00000
     13     -35.7685      2.00000
     14     -35.7596      2.00000
     15     -35.7471      2.00000
     16     -35.7398      2.00000
     17     -35.7273      2.00000
     18     -35.7201      2.00000
     19     -35.6914      2.00000
     20     -35.6842      2.00000
     21     -35.6492      2.00000
     22     -35.5392      2.00000
     23     -35.5384      2.00000
     24     -35.5267      2.00000
     25     -35.5138      2.00000
     26     -35.5036      2.00000
     27     -35.4947      2.00000
     28     -35.4347      2.00000
     29     -35.4323      2.00000
     30     -35.4208      2.00000
     31     -18.7883      2.00000
     32     -18.6557      2.00000
     33     -18.6157      2.00000
     34     -18.3776      2.00000
     35     -18.3599      2.00000
     36     -18.3312      2.00000
     37     -18.2949      2.00000
     38     -18.2695      2.00000
     39     -18.2393      2.00000
     40     -18.2058      2.00000
     41     -18.1116      2.00000
     42     -18.1014      2.00000
     43     -18.0424      2.00000
     44     -18.0373      2.00000
     45     -18.0167      2.00000
     46     -17.9935      2.00000
     47     -17.9771      2.00000
     48     -17.9080      2.00000
     49     -17.8508      2.00000
     50     -17.6675      2.00000
     51     -17.5792      2.00000
     52     -17.5490      2.00000
     53     -17.5289      2.00000
     54     -17.5221      2.00000
     55     -17.4813      2.00000
     56     -17.4115      2.00000
     57     -17.3905      2.00000
     58     -17.3725      2.00000
     59     -17.3469      2.00000
     60     -17.3287      2.00000
     61     -17.3140      2.00000
     62     -17.3113      2.00000
     63     -17.2862      2.00000
     64     -17.2387      2.00000
     65     -17.2136      2.00000
     66     -17.2121      2.00000
     67     -17.2049      2.00000
     68     -17.1910      2.00000
     69     -17.1736      2.00000
     70     -17.1727      2.00000
     71     -17.1594      2.00000
     72     -17.1378      2.00000
     73     -17.1256      2.00000
     74     -17.1114      2.00000
     75     -17.0868      2.00000
     76     -17.0721      2.00000
     77     -17.0655      2.00000
     78     -17.0423      2.00000
     79     -17.0374      2.00000
     80     -17.0226      2.00000
     81     -17.0159      2.00000
     82     -17.0105      2.00000
     83     -16.9983      2.00000
     84     -16.9828      2.00000
     85     -16.9714      2.00000
     86     -16.9658      2.00000
     87     -16.9553      2.00000
     88     -16.9543      2.00000
     89     -16.9459      2.00000
     90     -16.9281      2.00000
     91     -16.9250      2.00000
     92     -16.9164      2.00000
     93     -16.9052      2.00000
     94     -16.8945      2.00000
     95     -16.8849      2.00000
     96     -16.8659      2.00000
     97     -16.8607      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8297      2.00000
    101     -16.8223      2.00000
    102     -16.8045      2.00000
    103     -16.7940      2.00000
    104     -16.7873      2.00000
    105     -16.7811      2.00000
    106     -16.7749      2.00000
    107     -16.7700      2.00000
    108     -16.7632      2.00000
    109     -16.7420      2.00000
    110     -16.7330      2.00000
    111     -16.7273      2.00000
    112     -16.7169      2.00000
    113     -16.7075      2.00000
    114     -16.6986      2.00000
    115     -16.6973      2.00000
    116     -16.6778      2.00000
    117     -16.6755      2.00000
    118     -16.6686      2.00000
    119     -16.6498      2.00000
    120     -16.6393      2.00000
    121     -16.6232      2.00000
    122     -16.6152      2.00000
    123     -16.5956      2.00000
    124     -16.5913      2.00000
    125     -16.5834      2.00000
    126     -16.5698      2.00000
    127     -16.5646      2.00000
    128     -16.5494      2.00000
    129     -16.5447      2.00000
    130     -16.5394      2.00000
    131     -16.5314      2.00000
    132     -16.4821      2.00000
    133     -16.4673      2.00000
    134     -16.4306      2.00000
    135     -16.4277      2.00000
    136     -16.4002      2.00000
    137     -16.3989      2.00000
    138     -16.3632      2.00000
    139     -16.3340      2.00000
    140     -15.8880      2.00000
    141     -15.7423      2.00000
    142     -15.7220      2.00000
    143     -15.6797      2.00000
    144     -15.5895      2.00000
    145     -15.5585      2.00000
    146     -15.5508      2.00000
    147     -15.4733      2.00000
    148     -15.4582      2.00000
    149     -15.4125      2.00000
    150     -15.4082      2.00000
    151     -15.3689      2.00000
    152     -15.3638      2.00000
    153     -15.3441      2.00000
    154     -15.3341      2.00000
    155     -15.3198      2.00000
    156     -15.2923      2.00000
    157     -15.2733      2.00000
    158     -15.2415      2.00000
    159     -15.2180      2.00000
    160     -15.2065      2.00000
    161     -15.2006      2.00000
    162     -15.1947      2.00000
    163     -15.1880      2.00000
    164     -15.1753      2.00000
    165     -15.1713      2.00000
    166     -15.1645      2.00000
    167     -15.1625      2.00000
    168     -15.1334      2.00000
    169     -15.1117      2.00000
    170     -15.0927      2.00000
    171     -15.0831      2.00000
    172     -15.0689      2.00000
    173     -15.0480      2.00000
    174     -15.0423      2.00000
    175     -15.0242      2.00000
    176     -15.0070      2.00000
    177     -14.9972      2.00000
    178     -14.9834      2.00000
    179     -14.9771      2.00000
    180     -14.9577      2.00000
    181     -14.9352      2.00000
    182     -14.9223      2.00000
    183     -14.9128      2.00000
    184     -14.8898      2.00000
    185     -14.8859      2.00000
    186     -14.8647      2.00000
    187     -14.8572      2.00000
    188     -14.8464      2.00000
    189     -14.8287      2.00000
    190     -14.8211      2.00000
    191     -14.7895      2.00000
    192     -14.7657      2.00000
    193     -14.7563      2.00000
    194     -14.7447      2.00000
    195     -14.7247      2.00000
    196     -14.5583      2.00000
    197     -14.5261      2.00000
    198     -14.4520      2.00000
    199      -6.5175      2.00000
    200      -5.4324      2.00000
    201      -5.3279      2.00000
    202      -5.2403      2.00000
    203      -5.0828      2.00000
    204      -5.0793      2.00000
    205      -4.9864      2.00000
    206      -4.9740      2.00000
    207      -4.9662      2.00000
    208      -4.9330      2.00000
    209      -4.8784      2.00000
    210      -4.7992      2.00000
    211      -4.7923      2.00000
    212      -4.7472      2.00000
    213      -4.7060      2.00000
    214      -4.6733      2.00000
    215      -4.6607      2.00000
    216      -4.6005      2.00000
    217      -4.5346      2.00000
    218      -3.6472      2.00000
    219      -3.4333      2.00000
    220      -3.3940      2.00000
    221      -3.2713      2.00000
    222      -3.2388      2.00000
    223      -3.1612      2.00000
    224      -3.1065      2.00000
    225      -3.1020      2.00000
    226      -3.0809      2.00000
    227      -3.0781      2.00000
    228      -3.0126      2.00000
    229      -2.9948      2.00000
    230      -2.9784      2.00000
    231      -2.9567      2.00000
    232      -2.9233      2.00000
    233      -2.9162      2.00000
    234      -2.9030      2.00000
    235      -2.8674      2.00000
    236      -2.8273      2.00000
    237      -2.8138      2.00000
    238      -2.7813      2.00000
    239      -2.7609      2.00000
    240      -2.7460      2.00000
    241      -2.7440      2.00000
    242      -2.7210      2.00000
    243      -2.7134      2.00000
    244      -2.7058      2.00000
    245      -2.6940      2.00000
    246      -2.6687      2.00000
    247      -2.6605      2.00000
    248      -2.6304      2.00000
    249      -2.6138      2.00000
    250      -2.5919      2.00000
    251      -2.5815      2.00000
    252      -2.5626      2.00000
    253      -2.5559      2.00000
    254      -2.5509      2.00000
    255      -2.5116      2.00000
    256      -2.4878      2.00000
    257      -2.4775      2.00000
    258      -2.4402      2.00000
    259      -2.4165      2.00000
    260      -2.3994      2.00000
    261      -2.3851      2.00000
    262      -2.3748      2.00000
    263      -2.3388      2.00000
    264      -2.3368      2.00000
    265      -2.2976      2.00000
    266      -2.2835      2.00000
    267      -2.2521      2.00000
    268      -2.2207      2.00000
    269      -2.2028      2.00000
    270      -2.1829      2.00000
    271      -2.1809      2.00000
    272      -2.1469      2.00000
    273      -2.1186      2.00000
    274      -2.0791      2.00000
    275      -2.0174      2.00000
    276      -1.9484      2.00000
    277      -1.6228      2.00000
    278      -1.5097      2.00000
    279      -1.2283      2.00000
    280      -1.1327      2.00000
    281      -1.0921      2.00000
    282      -1.0368      2.00000
    283      -0.9777      2.00000
    284      -0.9655      2.00000
    285      -0.9542      2.00000
    286      -0.9094      2.00000
    287      -0.8702      2.00000
    288      -0.8241      2.00000
    289      -0.8021      2.00000
    290      -0.7887      2.00000
    291      -0.7658      2.00000
    292      -0.7600      2.00000
    293      -0.7221      2.00000
    294      -0.7130      2.00000
    295      -0.6931      2.00000
    296      -0.6813      2.00000
    297      -0.6744      2.00000
    298      -0.6494      2.00000
    299      -0.6293      2.00000
    300      -0.6246      2.00000
    301      -0.6101      2.00000
    302      -0.5563      2.00000
    303      -0.5512      2.00000
    304      -0.5339      2.00000
    305      -0.5200      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4591      2.00000
    309      -0.4486      2.00000
    310      -0.4246      2.00000
    311      -0.3825      2.00000
    312      -0.3805      2.00000
    313      -0.3769      2.00000
    314      -0.3600      2.00000
    315      -0.3488      2.00000
    316      -0.3224      2.00000
    317      -0.3110      2.00000
    318      -0.2968      2.00000
    319      -0.2872      2.00000
    320      -0.2764      2.00000
    321      -0.2653      2.00000
    322      -0.2514      2.00000
    323      -0.2403      2.00000
    324      -0.2258      2.00000
    325      -0.2161      2.00000
    326      -0.2078      2.00000
    327      -0.1781      2.00000
    328      -0.1647      2.00000
    329      -0.1397      2.00000
    330      -0.1298      2.00000
    331      -0.1229      2.00000
    332      -0.1109      2.00000
    333      -0.0865      2.00000
    334      -0.0627      2.00000
    335      -0.0613      2.00000
    336      -0.0121      2.00000
    337       0.0049      2.00000
    338       0.0101      2.00000
    339       0.0264      2.00000
    340       0.0486      2.00000
    341       0.0739      2.00000
    342       0.0813      2.00000
    343       0.0860      2.00000
    344       0.1170      2.00000
    345       0.1581      2.00000
    346       0.1674      2.00000
    347       0.1996      2.00000
    348       0.2120      2.00000
    349       0.2195      2.00000
    350       0.2394      2.00000
    351       0.2532      2.00000
    352       0.2793      2.00000
    353       0.3001      2.00000
    354       0.3352      2.00000
    355       0.3464      2.00000
    356       0.3849      2.00000
    357       0.4054      2.00000
    358       0.4221      2.00000
    359       0.4556      2.00000
    360       0.4770      2.00000
    361       0.4922      2.00000
    362       0.5276      2.00000
    363       0.5509      2.00000
    364       0.5574      2.00000
    365       0.6490      2.00000
    366       0.6524      2.00000
    367       0.6808      2.00000
    368       0.7059      2.00000
    369       0.7232      2.00000
    370       0.8098      2.00000
    371       0.8215      2.00000
    372       0.8707      2.00000
    373       0.9116      2.00000
    374       0.9201      2.00000
    375       0.9529      2.00000
    376       0.9972      2.00000
    377       1.0249      2.00000
    378       1.0453      2.00000
    379       1.0560      2.00000
    380       1.0763      2.00000
    381       1.0882      2.00000
    382       1.1064      2.00000
    383       1.1458      2.00000
    384       1.1708      2.00000
    385       1.1951      2.00000
    386       1.2066      2.00000
    387       1.2217      2.00000
    388       1.2401      2.00000
    389       1.2475      2.00000
    390       1.2553      2.00000
    391       1.2722      2.00000
    392       1.2812      2.00000
    393       1.2924      2.00000
    394       1.3257      2.00000
    395       1.3386      2.00000
    396       1.3496      2.00000
    397       1.3747      2.00000
    398       1.3916      2.00000
    399       1.3955      2.00000
    400       1.4054      2.00000
    401       1.4163      2.00000
    402       1.4285      2.00000
    403       1.4334      2.00000
    404       1.4637      2.00000
    405       1.4725      2.00000
    406       1.4809      2.00000
    407       1.5089      2.00000
    408       1.5132      2.00000
    409       1.5206      2.00000
    410       1.5341      2.00000
    411       1.5561      2.00000
    412       1.5764      2.00000
    413       1.5990      2.00000
    414       1.6091      2.00000
    415       1.6175      2.00000
    416       1.6244      2.00000
    417       1.6457      2.00000
    418       1.6673      2.00000
    419       1.6916      2.00000
    420       1.6982      2.00000
    421       1.7160      2.00000
    422       1.7390      2.00000
    423       1.7665      2.00000
    424       1.7807      2.00000
    425       1.8049      2.00000
    426       1.8229      2.00000
    427       1.8400      2.00000
    428       1.8702      2.00000
    429       1.9337      2.00000
    430       1.9685      2.00000
    431       1.9916      2.00000
    432       2.0464      2.00000
    433       7.2240      0.00000
    434       7.9387      0.00000
    435       7.9972      0.00000
    436       8.0511      0.00000
    437       8.1274      0.00000
    438       8.1387      0.00000
    439       8.2775      0.00000
    440       8.3363      0.00000
    441       8.4081      0.00000
    442       8.4686      0.00000
    443       8.4810      0.00000
    444       8.5119      0.00000
    445       8.5628      0.00000
    446       8.5964      0.00000
    447       8.6114      0.00000
    448       8.6374      0.00000
    449       8.6650      0.00000
    450       8.6979      0.00000
    451       8.7163      0.00000
    452       8.7364      0.00000
    453       8.7708      0.00000
    454       8.7947      0.00000
    455       8.8237      0.00000
    456       8.8440      0.00000
    457       8.8523      0.00000
    458       8.8770      0.00000
    459       8.8997      0.00000
    460       8.9402      0.00000
    461       8.9590      0.00000
    462       8.9702      0.00000
    463       8.9959      0.00000
    464       9.0157      0.00000
    465       9.0292      0.00000
    466       9.0449      0.00000
    467       9.0537      0.00000
    468       9.1003      0.00000
    469       9.1166      0.00000
    470       9.1407      0.00000
    471       9.1547      0.00000
    472       9.1648      0.00000
    473       9.1846      0.00000
    474       9.2004      0.00000
    475       9.2145      0.00000
    476       9.2245      0.00000
    477       9.2382      0.00000
    478       9.2424      0.00000
    479       9.2576      0.00000
    480       9.2652      0.00000
    481       9.2933      0.00000
    482       9.3142      0.00000
    483       9.3362      0.00000
    484       9.3441      0.00000
    485       9.3567      0.00000
    486       9.3670      0.00000
    487       9.3769      0.00000
    488       9.3851      0.00000
    489       9.4030      0.00000
    490       9.4094      0.00000
    491       9.4343      0.00000
    492       9.4389      0.00000
    493       9.4638      0.00000
    494       9.4777      0.00000
    495       9.4885      0.00000
    496       9.5212      0.00000
    497       9.5372      0.00000
    498       9.5525      0.00000
    499       9.5658      0.00000
    500       9.5751      0.00000
    501       9.5863      0.00000
    502       9.5984      0.00000
    503       9.6039      0.00000
    504       9.6134      0.00000
    505       9.6250      0.00000
    506       9.6496      0.00000
    507       9.6606      0.00000
    508       9.6622      0.00000
    509       9.6841      0.00000
    510       9.6997      0.00000
    511       9.7075      0.00000
    512       9.7177      0.00000
    513       9.7220      0.00000
    514       9.7397      0.00000
    515       9.7652      0.00000
    516       9.7808      0.00000
    517       9.7933      0.00000
    518       9.8071      0.00000
    519       9.8256      0.00000
    520       9.8516      0.00000
    521       9.8639      0.00000
    522       9.8748      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.023  -0.065  -0.044  -0.030   0.082   0.055
-15.018  18.308  -0.030   0.082   0.056   0.038  -0.104  -0.070
  0.023  -0.030  -8.510   0.025   0.021  10.229  -0.034  -0.028
 -0.065   0.082   0.025  -8.586  -0.054  -0.034  10.330   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.030   0.038  10.229  -0.034  -0.028 -12.143   0.046   0.037
  0.082  -0.104  -0.034  10.330   0.072   0.046 -12.279  -0.096
  0.055  -0.070  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.156  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.036  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.036   2.377   0.113  -0.036   0.376   0.080
  0.168   0.156  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.080   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.32: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16954.12039-16750.12281-15825.07247     3.29354     2.70691   -52.52774
  Hartree  5565.14458  5667.16076  6097.82625     3.31006     2.85440   -27.02544
  E(xc)   -4054.10836 -4053.41816 -4049.05910     0.14194    -0.24170    -0.10067
  Local   -1892.10720 -2182.12380 -3462.89813    -3.14351   -10.38074    74.69876
  n-local -2183.87047 -2182.84383 -2200.14195     0.06084     1.15187    -0.92705
  augment  1164.29688  1163.48328  1164.37211    -0.25519     0.12591     0.47559
  Kinetic 15142.46405 15124.24636 15062.22923    -5.57621     2.35727     5.33466
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.39743   -49.71472   -48.84057    -2.16854    -1.42607    -0.07189
  in kB     -47.32654   -48.61468   -47.75988    -2.12056    -1.39451    -0.07030
  external pressure =      -47.90 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.366E+01 0.999E+02   -.114E+03 0.591E+01 -.126E+03   0.179E+02 -.958E+01 0.265E+02   0.140E-02 0.143E-02 -.191E-03
   0.978E+02 0.565E+01 0.985E+02   -.118E+03 0.286E+01 -.125E+03   0.197E+02 -.851E+01 0.267E+02   -.518E-03 -.680E-03 0.240E-03
   0.107E+03 0.701E+01 0.917E+02   -.125E+03 0.336E+01 -.117E+03   0.179E+02 -.104E+02 0.254E+02   0.978E-04 -.139E-02 0.894E-04
   -.892E+02 0.349E+01 -.990E+02   0.106E+03 -.147E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.215E-03 0.577E-04 0.150E-03
   -.112E+03 0.335E+01 -.105E+03   0.132E+03 -.122E+02 0.132E+03   -.193E+02 0.889E+01 -.272E+02   0.580E-03 0.405E-03 -.121E-02
   -.906E+02 -.300E+00 -.996E+02   0.108E+03 -.104E+02 0.127E+03   -.173E+02 0.107E+02 -.273E+02   -.263E-04 0.953E-03 0.402E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.987E+00 0.200E+02 0.265E+02   0.198E-04 0.573E-03 0.740E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.961E+02 -.127E+03   -.293E+01 0.204E+02 0.273E+02   0.967E-03 -.777E-03 0.655E-03
   -.659E+02 0.893E+02 0.847E+02   0.668E+02 -.109E+03 -.110E+03   -.912E+00 0.201E+02 0.250E+02   -.174E-02 0.273E-03 -.326E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.984E+00 -.196E+02 -.266E+02   0.372E-03 -.277E-03 0.239E-03
   0.677E+02 -.892E+02 -.102E+03   -.713E+02 0.110E+03 0.129E+03   0.358E+01 -.207E+02 -.274E+02   0.118E-03 -.175E-03 -.860E-03
   0.452E+02 -.741E+02 -.101E+03   -.449E+02 0.937E+02 0.128E+03   -.249E+00 -.197E+02 -.275E+02   0.870E-03 0.775E-03 0.858E-03
   -.415E+02 -.822E+02 0.102E+03   0.582E+02 0.918E+02 -.129E+03   -.167E+02 -.962E+01 0.270E+02   0.321E-03 0.173E-02 0.558E-03
   -.367E+02 -.832E+02 0.998E+02   0.533E+02 0.928E+02 -.128E+03   -.167E+02 -.951E+01 0.279E+02   -.161E-03 -.134E-02 -.590E-04
   -.440E+02 -.910E+02 0.105E+03   0.604E+02 0.987E+02 -.132E+03   -.164E+02 -.768E+01 0.268E+02   0.206E-03 0.103E-02 0.583E-03
   0.418E+02 0.704E+02 -.103E+03   -.590E+02 -.781E+02 0.130E+03   0.171E+02 0.763E+01 -.270E+02   -.157E-03 0.308E-03 -.611E-04
   0.562E+02 0.711E+02 -.960E+02   -.739E+02 -.770E+02 0.125E+03   0.177E+02 0.585E+01 -.293E+02   -.266E-02 -.336E-02 -.274E-02
   0.411E+02 0.751E+02 -.101E+03   -.583E+02 -.832E+02 0.129E+03   0.172E+02 0.814E+01 -.280E+02   0.157E-04 -.936E-03 -.241E-03
   -.912E+02 -.565E+01 0.101E+03   0.108E+03 -.364E+01 -.128E+03   -.171E+02 0.928E+01 0.274E+02   0.406E-03 0.621E-03 0.201E-03
   -.998E+02 -.191E+01 0.100E+03   0.116E+03 -.755E+01 -.129E+03   -.161E+02 0.946E+01 0.288E+02   -.252E-03 -.753E-03 -.203E-03
   -.909E+02 -.221E+01 0.104E+03   0.107E+03 -.740E+01 -.130E+03   -.166E+02 0.960E+01 0.267E+02   0.145E-02 0.643E-03 0.569E-03
   0.853E+02 0.110E+01 -.102E+03   -.101E+03 0.945E+01 0.130E+03   0.159E+02 -.105E+02 -.274E+02   0.227E-03 0.978E-03 0.539E-04
   0.915E+02 0.191E+01 -.921E+02   -.107E+03 0.869E+01 0.119E+03   0.151E+02 -.106E+02 -.270E+02   0.242E-03 -.689E-03 0.331E-03
   0.843E+02 0.738E+01 -.102E+03   -.100E+03 0.239E+01 0.130E+03   0.160E+02 -.977E+01 -.283E+02   -.663E-03 -.395E-03 0.334E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.138E+00 -.199E+02 0.272E+02   0.641E-03 0.199E-03 0.159E-03
   0.581E+02 -.837E+02 0.997E+02   -.582E+02 0.103E+03 -.128E+03   0.835E-01 -.196E+02 0.283E+02   -.282E-03 -.231E-03 0.180E-03
   0.502E+02 -.792E+02 0.103E+03   -.498E+02 0.988E+02 -.129E+03   -.346E+00 -.196E+02 0.264E+02   -.112E-02 0.567E-03 0.598E-03
   -.444E+02 0.754E+02 -.101E+03   0.429E+02 -.948E+02 0.128E+03   0.153E+01 0.194E+02 -.272E+02   0.527E-03 0.413E-03 -.177E-03
   -.537E+02 0.816E+02 -.835E+02   0.509E+02 -.101E+03 0.109E+03   0.274E+01 0.197E+02 -.253E+02   -.148E-03 -.212E-03 0.497E-03
   -.506E+02 0.778E+02 -.991E+02   0.498E+02 -.979E+02 0.127E+03   0.868E+00 0.200E+02 -.279E+02   0.189E-03 0.435E-03 0.173E-03
   0.433E+02 0.842E+02 0.996E+02   -.603E+02 -.960E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   0.268E-03 -.404E-03 -.204E-03
   0.541E+02 0.657E+02 0.111E+03   -.694E+02 -.755E+02 -.136E+03   0.153E+02 0.979E+01 0.258E+02   -.193E-03 0.309E-03 -.172E-02
   0.479E+02 0.824E+02 0.975E+02   -.653E+02 -.933E+02 -.123E+03   0.174E+02 0.109E+02 0.256E+02   -.219E-03 0.288E-02 -.602E-03
   -.450E+02 -.768E+02 -.101E+03   0.626E+02 0.863E+02 0.127E+03   -.176E+02 -.955E+01 -.268E+02   0.321E-03 0.432E-03 0.416E-03
   -.503E+02 -.807E+02 -.103E+03   0.683E+02 0.897E+02 0.129E+03   -.181E+02 -.896E+01 -.256E+02   -.224E-03 -.103E-02 0.432E-03
   -.431E+02 -.859E+02 -.982E+02   0.606E+02 0.982E+02 0.125E+03   -.175E+02 -.123E+02 -.271E+02   -.340E-03 -.354E-02 0.125E-02
   -.636E+02 -.240E+02 -.255E+01   0.894E+02 0.432E+02 0.304E+01   -.258E+02 -.192E+02 -.488E+00   0.402E-03 0.362E-03 -.121E-03
   -.735E+02 -.263E+02 -.131E+02   0.996E+02 0.451E+02 0.147E+02   -.260E+02 -.188E+02 -.159E+01   -.388E-03 0.204E-03 0.495E-03
   -.618E+02 -.250E+02 -.141E+01   0.878E+02 0.442E+02 0.215E+01   -.259E+02 -.192E+02 -.735E+00   -.329E-03 0.760E-04 -.883E-03
   0.620E+02 0.240E+02 0.247E+01   -.878E+02 -.430E+02 -.307E+01   0.258E+02 0.190E+02 0.598E+00   0.529E-04 0.150E-03 -.121E-03
   0.745E+02 0.180E+02 0.522E+00   -.978E+02 -.401E+02 -.969E+00   0.234E+02 0.221E+02 0.448E+00   -.159E-02 0.142E-02 -.120E-03
   0.659E+02 0.225E+02 0.472E+01   -.916E+02 -.415E+02 -.500E+01   0.258E+02 0.190E+02 0.281E+00   0.247E-03 0.581E-04 0.138E-02
   0.523E+02 -.422E+02 -.191E+01   -.818E+02 0.549E+02 0.209E+01   0.295E+02 -.127E+02 -.179E+00   0.169E-03 0.974E-03 0.244E-03
   0.538E+02 -.367E+02 -.475E+01   -.834E+02 0.501E+02 0.457E+01   0.295E+02 -.134E+02 0.181E+00   -.127E-03 -.608E-03 0.322E-03
   0.508E+02 -.519E+02 -.782E+00   -.801E+02 0.647E+02 0.147E+01   0.293E+02 -.128E+02 -.683E+00   -.182E-03 -.599E-03 -.376E-04
   -.524E+02 0.450E+02 0.898E+00   0.818E+02 -.577E+02 -.113E+01   -.294E+02 0.127E+02 0.236E+00   0.282E-03 0.222E-03 -.712E-04
   -.576E+02 0.253E+02 0.847E+01   0.882E+02 -.371E+02 -.925E+01   -.306E+02 0.118E+02 0.780E+00   -.115E-02 -.116E-02 -.416E-03
   -.527E+02 0.413E+02 0.370E+01   0.821E+02 -.541E+02 -.370E+01   -.294E+02 0.128E+02 0.744E-02   0.236E-03 0.806E-03 -.106E-03
   0.112E+02 0.668E+02 0.448E+01   -.743E+01 -.986E+02 -.489E+01   -.374E+01 0.319E+02 0.412E+00   0.592E-03 0.610E-03 0.139E-03
   0.128E+02 0.709E+02 0.496E+01   -.861E+01 -.103E+03 -.586E+01   -.414E+01 0.318E+02 0.897E+00   0.247E-03 -.230E-04 0.401E-03
   0.940E+01 0.710E+02 0.129E+02   -.582E+01 -.103E+03 -.138E+02   -.358E+01 0.321E+02 0.823E+00   0.293E-03 -.648E-04 0.563E-03
   -.989E+01 -.687E+02 -.666E+01   0.637E+01 0.101E+03 0.728E+01   0.352E+01 -.320E+02 -.623E+00   0.904E-03 0.601E-03 0.348E-03
   0.159E+02 -.548E+02 -.576E+01   -.235E+02 0.860E+02 0.608E+01   0.757E+01 -.312E+02 -.320E+00   -.446E-03 -.991E-03 -.620E-03
   -.117E+02 -.658E+02 -.488E+01   0.802E+01 0.976E+02 0.580E+01   0.366E+01 -.318E+02 -.921E+00   0.822E-04 0.371E-03 0.106E-03
   -.860E+02 0.131E+02 0.686E+01   0.114E+03 0.166E+01 -.811E+01   -.285E+02 -.148E+02 0.124E+01   0.733E-03 0.774E-03 0.745E-03
   -.845E+02 0.920E+01 0.162E+02   0.113E+03 0.603E+01 -.190E+02   -.283E+02 -.152E+02 0.282E+01   -.219E-03 -.161E-03 -.360E-04
   -.879E+02 0.174E+02 0.784E+01   0.116E+03 -.262E+01 -.876E+01   -.286E+02 -.148E+02 0.928E+00   -.577E-03 -.215E-03 0.130E-03
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.156E+01 0.412E+01   0.286E+02 0.147E+02 0.131E+00   0.221E-03 0.688E-03 -.464E-04
   0.682E+02 0.101E+02 -.216E+02   -.945E+02 -.268E+02 0.240E+02   0.263E+02 0.168E+02 -.247E+01   0.340E-03 -.647E-03 0.423E-03
   0.854E+02 -.123E+02 -.639E+00   -.114E+03 -.244E+01 0.907E+00   0.285E+02 0.147E+02 -.267E+00   0.330E-03 0.203E-03 -.212E-03
   0.314E+02 -.811E+02 0.489E+01   -.585E+02 0.983E+02 -.593E+01   0.270E+02 -.172E+02 0.104E+01   0.334E-03 0.465E-03 0.287E-03
   0.307E+02 -.806E+02 0.661E+01   -.579E+02 0.980E+02 -.882E+01   0.272E+02 -.174E+02 0.222E+01   -.432E-03 -.196E-03 -.104E-03
   0.329E+02 -.866E+02 0.410E+01   -.602E+02 0.104E+03 -.472E+01   0.273E+02 -.174E+02 0.622E+00   -.331E-03 0.117E-03 0.163E-03
   -.330E+02 0.816E+02 -.281E+01   0.601E+02 -.990E+02 0.245E+01   -.271E+02 0.174E+02 0.360E+00   -.740E-04 0.154E-03 0.784E-05
   -.570E+02 0.517E+02 -.146E+01   0.853E+02 -.650E+02 0.244E+01   -.283E+02 0.133E+02 -.982E+00   -.721E-03 -.227E-03 0.980E-04
   -.325E+02 0.803E+02 0.979E+00   0.596E+02 -.976E+02 -.921E+00   -.271E+02 0.173E+02 -.580E-01   0.698E-03 0.311E-03 0.406E-03
   0.546E+02 0.675E+02 -.393E+01   -.560E+02 -.996E+02 0.420E+01   0.141E+01 0.320E+02 -.268E+00   0.243E-03 0.357E-03 -.269E-03
   0.629E+02 0.684E+02 -.786E+01   -.651E+02 -.100E+03 0.785E+01   0.210E+01 0.321E+02 0.101E-01   -.389E-03 -.561E-03 0.763E-04
   0.512E+02 0.636E+02 -.152E+02   -.523E+02 -.955E+02 0.179E+02   0.117E+01 0.319E+02 -.268E+01   -.406E-03 -.122E-03 -.210E-02
   -.523E+02 -.671E+02 0.856E+01   0.537E+02 0.991E+02 -.106E+02   -.134E+01 -.320E+02 0.201E+01   -.139E-04 0.517E-04 -.583E-03
   -.400E+02 -.657E+02 0.291E+02   0.403E+02 0.977E+02 -.353E+02   -.318E+00 -.320E+02 0.622E+01   -.658E-03 -.542E-03 0.117E-02
   -.545E+02 -.685E+02 0.127E+02   0.559E+02 0.101E+03 -.144E+02   -.141E+01 -.321E+02 0.171E+01   0.426E-04 0.844E-03 0.187E-02
   0.602E-02 -.120E-01 0.306E+02   0.168E+00 0.602E+00 -.635E+02   -.175E+00 -.593E+00 0.329E+02   0.376E-03 0.617E-03 0.254E-03
   -.189E+01 0.164E-02 0.195E+02   0.318E+01 0.311E+01 -.526E+02   -.129E+01 -.311E+01 0.331E+02   -.569E-03 -.112E-02 0.823E-03
   0.245E+01 0.242E+01 0.511E+02   -.219E+01 -.148E+01 -.840E+02   -.257E+00 -.940E+00 0.329E+02   -.555E-03 -.640E-03 0.539E-02
   -.352E+00 0.248E+00 0.275E+02   0.651E+00 0.370E+00 -.604E+02   -.300E+00 -.618E+00 0.329E+02   0.435E-04 -.634E-04 0.117E-02
   0.386E+02 0.885E+02 0.308E+01   -.489E+02 -.117E+03 -.255E+02   0.103E+02 0.282E+02 0.225E+02   0.814E-03 -.617E-03 -.770E-02
   0.469E+00 -.256E+00 0.356E+02   -.286E+00 0.107E+01 -.685E+02   -.184E+00 -.815E+00 0.329E+02   0.280E-03 0.642E-03 -.110E-02
   0.107E+03 0.474E+02 0.363E+01   -.105E+03 -.482E+02 -.353E+01   -.193E+01 0.802E+00 -.986E-01   0.404E-04 0.196E-03 0.192E-03
   0.101E+03 0.339E+02 -.291E+02   -.993E+02 -.350E+02 0.277E+02   -.184E+01 0.104E+01 0.144E+01   -.298E-03 -.435E-03 0.363E-03
   0.115E+03 0.552E+02 0.190E+02   -.113E+03 -.558E+02 -.181E+02   -.183E+01 0.688E+00 -.873E+00   0.211E-03 0.246E-03 0.475E-03
   -.108E+03 -.480E+02 -.476E+01   0.106E+03 0.488E+02 0.434E+01   0.199E+01 -.750E+00 0.425E+00   -.108E-03 -.473E-04 -.103E-03
   -.125E+03 -.808E+02 -.839E+01   0.122E+03 0.796E+02 0.826E+01   0.320E+01 0.120E+01 0.132E+00   0.999E-04 0.438E-04 -.116E-02
   -.107E+03 -.448E+02 0.175E+02   0.105E+03 0.456E+02 -.169E+02   0.196E+01 -.817E+00 -.549E+00   0.815E-04 0.448E-03 0.623E-03
   -.959E+02 0.689E+02 0.443E+01   0.955E+02 -.668E+02 -.440E+01   0.327E+00 -.207E+01 -.271E-01   -.630E-04 0.166E-03 0.154E-03
   -.977E+02 0.674E+02 -.141E+02   0.974E+02 -.655E+02 0.133E+02   0.290E+00 -.188E+01 0.853E+00   0.744E-04 -.217E-03 0.631E-03
   -.980E+02 0.761E+02 0.252E+02   0.979E+02 -.741E+02 -.246E+02   0.168E+00 -.204E+01 -.677E+00   -.756E-03 -.138E-03 0.279E-03
   0.924E+02 -.700E+02 -.304E+01   -.920E+02 0.679E+02 0.281E+01   -.303E+00 0.211E+01 0.226E+00   -.249E-04 0.895E-04 -.436E-04
   0.109E+03 -.377E+02 -.221E+01   -.107E+03 0.359E+02 0.246E+01   -.222E+01 0.182E+01 -.253E+00   0.223E-03 -.580E-03 -.123E-02
   0.957E+02 -.693E+02 0.143E+02   -.954E+02 0.671E+02 -.136E+02   -.290E+00 0.213E+01 -.624E+00   -.215E-03 0.309E-04 0.471E-03
   -.116E+02 -.117E+03 0.604E+01   0.100E+02 0.116E+03 -.589E+01   0.162E+01 0.134E+01 -.150E+00   -.247E-04 0.132E-03 0.131E-03
   -.966E+01 -.118E+03 -.146E+02   0.820E+01 0.117E+03 0.140E+02   0.146E+01 0.145E+01 0.566E+00   -.161E-04 -.143E-03 0.456E-03
   -.617E+01 -.118E+03 0.345E+02   0.459E+01 0.117E+03 -.334E+02   0.159E+01 0.122E+01 -.104E+01   0.812E-04 -.627E-03 0.301E-03
   0.128E+02 0.113E+03 -.490E+01   -.112E+02 -.112E+03 0.452E+01   -.164E+01 -.129E+01 0.383E+00   -.421E-04 -.543E-04 0.666E-04
   -.602E+02 0.105E+03 -.710E+01   0.588E+02 -.102E+03 0.691E+01   0.131E+01 -.249E+01 0.197E+00   0.445E-03 -.541E-03 -.127E-02
   0.116E+02 0.117E+03 0.119E+02   -.997E+01 -.116E+03 -.114E+02   -.166E+01 -.128E+01 -.434E+00   0.636E-04 -.321E-04 0.357E-03
   0.698E+01 0.571E+01 -.717E+02   -.677E+01 -.559E+01 0.711E+02   -.203E+00 -.112E+00 0.565E+00   -.185E-04 0.817E-04 0.321E-03
   -.309E+01 -.189E+02 -.289E+02   0.287E+01 0.183E+02 0.299E+02   0.221E+00 0.557E+00 -.999E+00   -.484E-03 0.227E-03 -.890E-03
   0.281E+01 -.215E+01 -.446E+02   -.277E+01 0.208E+01 0.450E+02   -.360E-01 0.711E-01 -.458E+00   0.157E-03 0.137E-03 0.505E-03
   -.278E-01 0.656E+01 0.360E+02   0.141E+00 -.643E+01 -.368E+02   -.113E+00 -.132E+00 0.853E+00   -.169E-03 0.162E-03 0.194E-03
   -.447E-01 -.276E+01 0.631E+02   -.336E+00 0.299E+01 -.623E+02   0.380E+00 -.228E+00 -.808E+00   0.201E-03 0.319E-04 -.707E-03
   -.264E+01 -.191E+00 0.586E+02   0.258E+01 0.204E+00 -.584E+02   0.573E-01 -.125E-01 -.166E+00   0.271E-03 -.341E-03 0.607E-03
   0.320E+01 -.140E+01 -.599E+02   -.313E+01 0.135E+01 0.598E+02   -.671E-01 0.458E-01 0.153E+00   0.167E-03 -.157E-04 -.190E-03
   0.126E+02 -.145E+02 -.608E+02   -.127E+02 0.144E+02 0.601E+02   0.190E+00 0.160E+00 0.704E+00   -.244E-03 0.569E-04 -.213E-03
   0.436E+01 -.530E+01 -.385E+02   -.434E+01 0.526E+01 0.393E+02   -.245E-01 0.385E-01 -.811E+00   -.285E-03 0.564E-03 0.229E-03
   -.296E+01 0.340E+01 0.443E+02   0.292E+01 -.335E+01 -.447E+02   0.309E-01 -.472E-01 0.438E+00   0.663E-04 -.476E-04 -.257E-03
   -.599E+00 0.222E+02 0.336E+02   0.916E+00 -.221E+02 -.344E+02   -.317E+00 -.659E-01 0.860E+00   -.203E-04 0.105E-03 0.133E-03
   -.580E+01 -.123E+01 0.683E+02   0.564E+01 0.121E+01 -.678E+02   0.158E+00 0.142E-01 -.539E+00   0.471E-03 -.382E-03 0.549E-03
   0.984E+01 0.415E+02 0.221E+01   -.109E+02 -.407E+02 -.203E+01   0.101E+01 -.746E+00 -.175E+00   0.407E-03 0.480E-03 0.101E-03
   0.131E+02 0.396E+02 0.438E+01   -.140E+02 -.390E+02 -.455E+01   0.954E+00 -.670E+00 0.163E+00   -.697E-07 -.308E-03 0.248E-03
   0.856E+01 0.455E+02 0.372E+01   -.950E+01 -.447E+02 -.318E+01   0.940E+00 -.768E+00 -.549E+00   -.845E-04 -.278E-03 0.163E-03
   -.803E+01 -.425E+02 -.107E+01   0.901E+01 0.417E+02 0.901E+00   -.984E+00 0.812E+00 0.171E+00   0.275E-03 0.169E-03 0.848E-04
   -.169E+02 -.297E+02 -.667E+01   0.187E+02 0.287E+02 0.649E+01   -.180E+01 0.101E+01 0.189E+00   -.108E-04 -.259E-03 -.461E-03
   -.104E+02 -.404E+02 0.194E+01   0.114E+02 0.396E+02 -.155E+01   -.104E+01 0.791E+00 -.382E+00   0.296E-03 0.314E-03 0.239E-03
   -.408E+02 -.128E+02 0.156E+01   0.407E+02 0.115E+02 -.147E+01   0.136E+00 0.123E+01 -.928E-01   0.205E-03 0.219E-03 0.113E-05
   -.440E+02 -.176E+02 0.202E+01   0.437E+02 0.163E+02 -.252E+01   0.352E+00 0.134E+01 0.493E+00   0.380E-04 -.844E-04 0.276E-03
   -.439E+02 -.123E+02 0.671E+00   0.436E+02 0.112E+02 -.118E+00   0.269E+00 0.102E+01 -.549E+00   -.349E-03 0.148E-03 -.946E-04
   0.398E+02 0.133E+02 -.664E+00   -.396E+02 -.120E+02 0.676E+00   -.196E+00 -.130E+01 -.139E-01   0.212E-03 0.752E-04 0.732E-04
   0.452E+02 -.473E+01 -.141E+01   -.453E+02 0.679E+01 0.155E+01   0.110E+00 -.205E+01 -.144E+00   -.252E-03 0.225E-03 -.303E-03
   0.413E+02 0.131E+02 0.252E+01   -.411E+02 -.118E+02 -.208E+01   -.206E+00 -.136E+01 -.441E+00   0.497E-04 0.219E-03 0.537E-03
   0.311E+02 -.289E+02 -.117E+00   -.300E+02 0.294E+02 0.301E+00   -.113E+01 -.527E+00 -.185E+00   0.105E-03 0.472E-03 0.152E-03
   0.320E+02 -.290E+02 -.565E+01   -.311E+02 0.294E+02 0.531E+01   -.839E+00 -.421E+00 0.336E+00   -.155E-03 -.385E-03 0.215E-03
   0.281E+02 -.352E+02 0.164E+01   -.270E+02 0.358E+02 -.907E+00   -.114E+01 -.550E+00 -.727E+00   0.180E-04 -.490E-03 0.387E-04
   -.303E+02 0.282E+02 0.103E+01   0.291E+02 -.287E+02 -.120E+01   0.118E+01 0.527E+00 0.173E+00   -.645E-06 0.582E-04 -.152E-03
   -.151E+02 0.175E+02 0.136E+02   0.150E+02 -.175E+02 -.114E+02   0.897E-01 0.233E-01 -.226E+01   -.602E-03 -.529E-03 -.963E-03
   -.318E+02 0.274E+02 0.365E+01   0.306E+02 -.279E+02 -.327E+01   0.120E+01 0.446E+00 -.375E+00   -.191E-04 0.529E-03 0.205E-03
   0.523E+00 0.115E+01 -.749E+02   -.595E+00 -.127E+01 0.828E+02   0.713E-01 0.124E+00 -.787E+01   -.786E-05 -.218E-05 0.388E-04
   0.163E+01 -.767E+00 -.769E+02   -.139E+01 0.191E+01 0.849E+02   -.241E+00 -.115E+01 -.802E+01   0.429E-04 0.282E-05 -.218E-03
   0.257E+00 0.117E+01 -.749E+02   -.292E+00 -.135E+01 0.827E+02   0.337E-01 0.172E+00 -.785E+01   0.147E-05 0.232E-04 -.168E-04
   0.271E+00 0.978E+00 -.752E+02   -.310E+00 -.111E+01 0.830E+02   0.376E-01 0.125E+00 -.786E+01   0.414E-05 0.219E-04 -.280E-04
   -.788E+01 -.118E+02 0.226E+02   0.946E+01 0.158E+02 -.252E+02   -.158E+01 -.403E+01 0.254E+01   -.260E-04 -.150E-03 -.373E-03
   0.705E+00 0.213E+01 -.741E+02   -.765E+00 -.241E+01 0.820E+02   0.613E-01 0.277E+00 -.783E+01   -.160E-04 -.242E-04 0.262E-03
   0.262E+01 0.689E+01 -.757E+02   -.295E+01 -.763E+01 0.835E+02   0.320E+00 0.737E+00 -.787E+01   -.166E-04 -.102E-04 0.143E-03
 -----------------------------------------------------------------------------------------------
   -.724E+01 -.148E+02 -.142E+03   0.666E-13 -.906E-13 0.298E-12   0.725E+01 0.148E+02 0.142E+03   -.446E-03 0.881E-03 0.397E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82185      0.68756      0.43231        -0.000375     -0.002587      0.002789
      2.75473      0.65296      7.37230         0.001788      0.000653      0.000741
      2.83097      0.69009     14.24370         0.000695      0.003741     -0.002069
      1.89283      7.52671      6.37921         0.001912     -0.001390      0.002800
      2.09508      7.57899     13.25375        -0.001240     -0.002272      0.003645
      1.90664      7.53911     20.20598        -0.001232     -0.000819     -0.002793
      7.56513      2.11406      0.44747        -0.000326      0.000438      0.002524
      7.64107      2.09654      7.37926        -0.001804      0.003155      0.002481
      7.51089      2.13353     14.28532         0.001997     -0.002534     -0.004533
     -2.70621      6.12330      6.36370        -0.000161      0.003018      0.003881
     -2.90541      6.21458     13.21598        -0.000297      0.000545      0.001541
     -2.73951      6.13009     20.18758        -0.001260     -0.001282     -0.001052
      3.94119      5.43170      0.41006        -0.000499     -0.002329     -0.000367
      3.93620      5.39205      7.32708        -0.002351     -0.000168      0.002832
      3.91266      5.30825     14.17291         0.001799     -0.002003     -0.004891
      0.83041      2.92486      6.41000        -0.000985      0.000149      0.000755
      0.84878      2.94266     13.41979         0.002042      0.005175      0.006527
      0.83437      2.91628     20.23730         0.002021      0.002552     -0.001829
      1.91620      7.59718      3.88113        -0.000068     -0.001191     -0.000803
      1.94074      7.55722     10.77020         0.003125      0.001315     -0.001643
      1.89669      7.57777     17.70294        -0.001343     -0.000031      0.000029
      2.92831      0.72150      2.93309         0.000534     -0.001306     -0.000564
      3.00320      0.72031      9.87045        -0.000365      0.000696     -0.000842
      2.91801      0.67604     16.74617        -0.002067      0.001455      0.003896
     -2.73201      6.14978      3.86280        -0.000129      0.001549     -0.002498
     -2.74807      6.16655     10.73903        -0.000891      0.000158      0.001449
     -2.72943      6.14533     17.68512         0.001122     -0.001676      0.001226
      7.44843      2.15600      2.94564        -0.001011      0.000771     -0.002459
      7.37173      2.16101      9.86268         0.000474     -0.000443      0.000454
      7.44017      2.14423     16.78321         0.000207     -0.001778      0.000562
      0.82487      2.73744      3.91239        -0.000886     -0.000096     -0.000339
      0.76477      2.43129     10.99118        -0.003415     -0.004236     -0.001427
      0.81297      2.76039     17.74384         0.002146     -0.005071      0.003950
      3.95965      5.43567      2.91275        -0.000325      0.000116     -0.000336
      3.96887      5.38893      9.83388        -0.001517      0.000469     -0.003115
      3.95995      5.52817     16.68005         0.001450      0.006413     -0.001781
     -0.84615      4.02880      1.70412         0.002366      0.000818      0.000762
     -0.81836      3.99885      8.68824         0.001130     -0.000969     -0.000240
     -0.86923      4.02772     15.54329        -0.002237     -0.001670      0.000208
      5.62460      4.25013      5.10264         0.004048      0.002861     -0.000128
      5.70574      4.16237     11.98425        -0.001374     -0.004466      0.000120
      5.61048      4.24911     18.91831         0.001061      0.001236     -0.002090
      1.71120      5.52571      1.67604         0.000428     -0.001291     -0.000201
      1.71473      5.53709      8.59721        -0.002738      0.002151     -0.000516
      1.71008      5.51170     15.47668         0.000792      0.000134     -0.000245
      3.06325      2.74188      5.14249        -0.005303      0.001593      0.000013
      3.05530      2.66934     12.08147         0.004947      0.000085     -0.000959
      3.06336      2.73570     18.95688        -0.001303     -0.000333      0.000641
     -0.86140      6.99262      1.65346        -0.001195      0.001856     -0.000069
     -0.83503      6.99670      8.55681         0.000005     -0.004614     -0.000725
     -0.87922      6.96146     15.43627         0.000068      0.000639     -0.001351
      5.65670      1.28599      5.16638         0.000329     -0.003793      0.000070
      5.66108      1.24645     12.06766         0.000412      0.001572      0.001244
      5.64095      1.27137     18.98368         0.000495      0.001834      0.001122
      5.02794      1.03138      1.60738         0.000767     -0.000177     -0.001298
      5.01887      1.04693      8.44614        -0.000319     -0.000634      0.000684
      5.02856      0.99668     15.42622         0.002640      0.001704      0.000545
     -0.25268      7.25268      5.12185         0.000618     -0.000935      0.000555
     -0.13150      7.17985     12.13390        -0.003247      0.000254     -0.002450
     -0.25254      7.23526     18.95890         0.003836      0.002190      0.001043
      6.14858      3.83824      1.62588         0.002225     -0.002023     -0.000200
      6.16839      3.84371      8.48308         0.002101      0.000824      0.001178
      6.12697      3.84720     15.48473        -0.004503      0.002310     -0.000480
     -1.36668      4.42826      5.09932         0.003922     -0.001915      0.000161
     -1.35608      4.55777     12.07045         0.000603      0.001260     -0.001120
     -1.37848      4.43177     18.93356        -0.003976      0.001293     -0.000113
      3.15617      3.40454      1.67589        -0.000232      0.005866      0.000899
      3.10858      3.38391      8.60720        -0.000307     -0.000302      0.000594
      3.16337      3.39455     15.58943         0.001172     -0.005439      0.004885
      1.61693      4.85961      5.04329        -0.000461      0.002089      0.000083
      1.58452      4.72986     11.82610         0.001354     -0.000542     -0.003659
      1.62786      4.86169     18.87446         0.000032     -0.000111     -0.003968
      0.00188      0.00163      1.90368        -0.001429     -0.001708     -0.004224
      4.75677      8.24654      8.79809         0.000658      0.003268     -0.012362
      4.77940      8.28667     15.69708         0.002221      0.001507     -0.011644
     -0.00391     -0.00956      5.36498        -0.000223      0.000014     -0.009778
      9.63783      0.25763     12.10878        -0.002512      0.000379      0.006980
     -0.00197     -0.00022     19.17264        -0.000732     -0.001528      0.003121
      1.19669      2.06975      1.67267        -0.000374     -0.001494      0.000174
      1.15250      2.04140      8.53511         0.000696      0.000810      0.000191
      1.21575      2.06524     15.58354         0.000355      0.002427     -0.000751
      3.57382      6.19385      5.08499         0.000592     -0.000788     -0.000169
      3.54632      6.07677     11.99957        -0.000483      0.001357     -0.000239
      3.58257      6.19550     18.94208        -0.000584     -0.000608     -0.000835
      7.16101      0.00011      1.66081        -0.001099     -0.000277      0.000016
      7.14275     -0.00707      8.51884         0.000431      0.001083     -0.000021
      7.17040     -0.00639     15.53052         0.000698     -0.000758     -0.000178
      2.38363      0.00006      5.09142         0.000133      0.000542     -0.000064
      2.64115     -0.02084     12.03350        -0.000415      0.000300      0.000042
      2.39074     -0.00557     18.96259        -0.000899     -0.000115     -0.000230
     -3.58110      6.20056      1.64763         0.000146     -0.000802      0.000008
     -3.58492      6.19353      8.49743        -0.000822      0.001336     -0.000039
      5.97555      6.21067     15.49960         0.001744     -0.000193     -0.000743
     -1.19895      2.06200      5.10275        -0.000858     -0.000274     -0.000197
      7.93250      2.30074     12.05984        -0.000982      0.001322     -0.000089
     -1.19675      2.07058     18.98100         0.000475     -0.000965      0.000292
      0.02217      5.48374      6.82240        -0.000326     -0.000045     -0.000407
      0.05645      5.40229     13.81856         0.002376      0.000404     -0.000373
      0.01482      5.48425     20.69095        -0.000183     -0.001416     -0.000670
      4.75090      2.81649      6.79056         0.000343      0.000128     -0.000804
      4.72509      2.78734     13.80783        -0.001077      0.000526     -0.000117
      4.76101      2.78456     20.66853        -0.000824      0.000488      0.000618
      4.79161      2.72915      3.38347        -0.000465     -0.000881      0.000676
      4.75830      2.70728     10.24885        -0.000141      0.000564     -0.000001
      4.80121      2.69451     17.26632         0.001226     -0.002359      0.000342
     -0.01603      5.55029      3.36460        -0.000292     -0.000456     -0.000034
     -0.01179      5.60712     10.25689        -0.000262      0.000989      0.000357
     -0.02307      5.54645     17.23329        -0.001024      0.001520     -0.001108
      3.67496      0.25125      1.65524        -0.004451     -0.004697     -0.002117
      3.67874      0.25089      8.54750        -0.002157      0.008649     -0.002093
      3.67211      0.22315     15.47059         0.002724     -0.002347     -0.003313
      1.10518      8.02463      5.13391        -0.004013      0.004954     -0.002288
      1.20021      7.99671     12.06008        -0.001526      0.002656      0.000918
      1.10272      8.01260     18.96932        -0.002921     -0.007462      0.003032
      7.50004      3.05617      1.68073        -0.006737     -0.005519      0.000654
      7.50696      3.05107      8.58935        -0.000893     -0.000176     -0.005535
      7.47439      3.06154     15.53638         0.010104      0.002985      0.003549
     -2.71545      5.21602      5.10291        -0.009542     -0.007170     -0.002025
     -2.75355      5.26890     12.00275         0.005889      0.004514     -0.002765
     -2.72945      5.21710     18.93570         0.002615     -0.003013     -0.002742
      3.15666      4.96737      1.67046        -0.001417     -0.009667     -0.000438
      3.14526      4.94673      8.58729         0.007928      0.003869     -0.000334
      3.15653      4.95354     15.49249        -0.002815      0.008558      0.002131
      1.61666      3.29939      5.12021         0.007454     -0.004747     -0.000258
      1.59981      3.19687     12.09286         0.002760      0.010029      0.000690
      1.62063      3.30220     18.95721        -0.001121     -0.007233      0.000203
     -4.78900      8.24651      6.34254        -0.000177      0.000364      0.008103
      0.12416      0.42046     13.07540        -0.002984     -0.001354      0.007456
     -0.00649     -0.02247     20.15146        -0.000753     -0.002425     -0.000170
     -0.00299     -0.01459      2.88184        -0.001572     -0.002450      0.004426
      0.41473      1.14054     11.62281        -0.000515      0.001012      0.008002
      4.77146      8.25216     16.67628         0.001538     -0.000009      0.000771
      4.71723      8.15489      9.76834        -0.000422      0.001874      0.012664
 -----------------------------------------------------------------------------------
    total drift:                                0.006509     -0.010498     -0.000452


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75590624 eV

  energy  without entropy=     -941.75590624  energy(sigma->0) =     -941.75590624
 
 d Force =-0.4553298E-03[-0.526E-03,-0.384E-03]  d Energy =-0.4378477E-03-0.175E-04
 d Force =-0.1555064E+00[-0.154E+00,-0.157E+00]  d Ewald  =-0.1555052E+00-0.124E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.39743     -2.16854     -0.07189
     -2.16854    -49.71472     -1.42607
     -0.07189     -1.42607    -48.84057
  FORCES: max atom, RMS     0.012809    0.004884
  FORCE total and by dimension    0.056326    0.012664
  Stress total and by dimension   84.927905   49.714719
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.153E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.5591
 eigenvalue spectrum of G is  0.5591


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61482.19 KBytes
  max/ min on nodes  :       5768.78       4783.54

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.46: real time   11.51


----------------------------------------- Iteration  132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.52: real time    1.52
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.63: real time    1.63

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) : 0.9367936E-03  (-0.6049843E-01)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740530 magnetization 

 Broyden mixing:
  rms(total) = 0.15171E-01    rms(broyden)= 0.15045E-01
  rms(prec ) = 0.15469E-01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.07613378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11210072
  PAW double counting   =    101794.25143943  -101790.46738632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.70866753
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75497004 eV

  energy without entropy =     -941.75497004  energy(sigma->0) =     -941.75497004


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.72: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.14

 eigenvalue-minimisations  :  4176
 total energy-change (2. order) :-0.1389044E-02  (-0.1561351E-02)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8740739 magnetization 

 Broyden mixing:
  rms(total) = 0.74587E-02    rms(broyden)= 0.74292E-02
  rms(prec ) = 0.77721E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9256
  0.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.05238501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11032621
  PAW double counting   =    101793.91964078  -101790.13639993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.73121858
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75635909 eV

  energy without entropy =     -941.75635909  energy(sigma->0) =     -941.75635909


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.86: real time    0.87
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.28: real time    1.28

 eigenvalue-minimisations  :  4991
 total energy-change (2. order) : 0.9585913E-04  (-0.4452705E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8739870 magnetization 

 Broyden mixing:
  rms(total) = 0.48025E-02    rms(broyden)= 0.47992E-02
  rms(prec ) = 0.50224E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6619
  1.0373  2.2866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.06051147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11095724
  PAW double counting   =    101793.60644073  -101789.82309605
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72373110
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75626323 eV

  energy without entropy =     -941.75626323  energy(sigma->0) =     -941.75626323


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.74: real time    0.75
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.16: real time    1.17

 eigenvalue-minimisations  :  4233
 total energy-change (2. order) : 0.1928557E-04  (-0.3406636E-04)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738739 magnetization 

 Broyden mixing:
  rms(total) = 0.17526E-02    rms(broyden)= 0.17503E-02
  rms(prec ) = 0.18606E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3175
  2.2310  0.8607  0.8607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.06806805
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11158440
  PAW double counting   =    101792.98674506  -101789.20254216
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71764062
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75624394 eV

  energy without entropy =     -941.75624394  energy(sigma->0) =     -941.75624394


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.98: real time    0.98
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.40: real time    1.40

 eigenvalue-minimisations  :  5431
 total energy-change (2. order) : 0.9619922E-05  (-0.1652574E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738624 magnetization 

 Broyden mixing:
  rms(total) = 0.92695E-03    rms(broyden)= 0.92678E-03
  rms(prec ) = 0.98126E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3992
  2.2640  1.2019  1.2019  0.9288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.06568612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11139418
  PAW double counting   =    101792.96122282  -101789.17680995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72003269
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75623432 eV

  energy without entropy =     -941.75623432  energy(sigma->0) =     -941.75623432


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   6)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.84: real time    0.84
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.25: real time    1.25

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) : 0.3104506E-06  (-0.2300075E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738750 magnetization 

 Broyden mixing:
  rms(total) = 0.39532E-03    rms(broyden)= 0.39450E-03
  rms(prec ) = 0.41945E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3805
  2.4463  1.0305  1.0305  1.1976  1.1976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.06458455
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11127443
  PAW double counting   =    101792.88861716  -101789.10365486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72156362
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75623401 eV

  energy without entropy =     -941.75623401  energy(sigma->0) =     -941.75623401


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  132(   7)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.67: real time    0.67
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.03: real time    1.04

 eigenvalue-minimisations  :  3489
 total energy-change (2. order) : 0.2446759E-06  (-0.4033872E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738750 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.93472305
  -Hartree energ DENC   =    -17330.06631286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11140106
  PAW double counting   =    101792.87723264  -101789.09215133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.72008071
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75623377 eV

  energy without entropy =     -941.75623377  energy(sigma->0) =     -941.75623377


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2324       2 -71.5241       3 -71.6081       4 -71.3369       5 -71.8449
       6 -71.2664       7 -71.2328       8 -71.4971       9 -71.6567      10 -71.3202
      11 -71.7935      12 -71.2439      13 -71.2354      14 -71.5236      15 -71.6308
      16 -71.3449      17 -71.8199      18 -71.2729      19 -71.2878      20 -71.8231
      21 -71.3488      22 -71.2053      23 -71.6058      24 -71.4754      25 -71.3007
      26 -71.8230      27 -71.3378      28 -71.2197      29 -71.6593      30 -71.5082
      31 -71.2901      32 -72.2986      33 -71.3571      34 -71.2024      35 -71.6028
      36 -71.4605      37 -71.4503      38 -71.8038      39 -71.7670      40 -71.5443
      41 -72.1153      42 -71.5369      43 -71.4429      44 -71.7516      45 -71.7839
      46 -71.5550      47 -72.0686      48 -71.5388      49 -71.4483      50 -71.7863
      51 -71.7593      52 -71.5325      53 -72.1407      54 -71.5471      55 -71.4262
      56 -71.7471      57 -71.7392      58 -71.5083      59 -72.1694      60 -71.5155
      61 -71.4283      62 -71.7433      63 -71.7415      64 -71.5124      65 -72.1352
      66 -71.5015      67 -71.4235      68 -71.7681      69 -71.7481      70 -71.5231
      71 -72.1467      72 -71.5160      73 -70.8995      74 -71.2922      75 -71.2064
      76 -70.9982      77 -73.8189      78 -70.9678      79 -44.2968      80 -44.7741
      81 -44.5123      82 -44.4146      83 -45.2981      84 -44.4164      85 -44.3101
      86 -44.6006      87 -44.6145      88 -44.4032      89 -45.0132      90 -44.3787
      91 -44.3083      92 -44.5929      93 -44.6226      94 -44.3895      95 -45.1417
      96 -44.3687      97 -44.8465      98 -45.0264      99 -44.6485     100 -44.7038
     101 -45.0303     102 -44.5725     103 -44.6592     104 -45.1022     105 -44.7761
     106 -44.5645     107 -44.9633     108 -44.7407     109 -86.2634     110 -86.5969
     111 -86.5810     112 -86.3532     113 -86.9198     114 -86.3528     115 -86.2683
     116 -86.6103     117 -86.5959     118 -86.3532     119 -86.8892     120 -86.3429
     121 -86.2620     122 -86.5984     123 -86.5924     124 -86.3644     125 -87.0147
     126 -86.3556     127 -35.7354     128 -37.7140     129 -35.6747     130 -35.6251
     131 -36.4023     132 -35.9140     133 -36.1061
 
 
 
 E-fermi :   2.3141     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2889      2.00000
      3     -36.2120      2.00000
      4     -36.1548      2.00000
      5     -36.1487      2.00000
      6     -36.1474      2.00000
      7     -36.0909      2.00000
      8     -35.9541      2.00000
      9     -35.8924      2.00000
     10     -35.8922      2.00000
     11     -35.8587      2.00000
     12     -35.8294      2.00000
     13     -35.7691      2.00000
     14     -35.7602      2.00000
     15     -35.7466      2.00000
     16     -35.7397      2.00000
     17     -35.7278      2.00000
     18     -35.7204      2.00000
     19     -35.6913      2.00000
     20     -35.6841      2.00000
     21     -35.6474      2.00000
     22     -35.5391      2.00000
     23     -35.5387      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5038      2.00000
     27     -35.4949      2.00000
     28     -35.4350      2.00000
     29     -35.4324      2.00000
     30     -35.4215      2.00000
     31     -18.7793      2.00000
     32     -18.6420      2.00000
     33     -18.6160      2.00000
     34     -18.3996      2.00000
     35     -18.3505      2.00000
     36     -18.3156      2.00000
     37     -18.3037      2.00000
     38     -18.2838      2.00000
     39     -18.2381      2.00000
     40     -18.2269      2.00000
     41     -18.0912      2.00000
     42     -18.0790      2.00000
     43     -18.0395      2.00000
     44     -18.0359      2.00000
     45     -18.0220      2.00000
     46     -18.0127      2.00000
     47     -17.9638      2.00000
     48     -17.8836      2.00000
     49     -17.8826      2.00000
     50     -17.7008      2.00000
     51     -17.6127      2.00000
     52     -17.5673      2.00000
     53     -17.5319      2.00000
     54     -17.4986      2.00000
     55     -17.4579      2.00000
     56     -17.4348      2.00000
     57     -17.4190      2.00000
     58     -17.3634      2.00000
     59     -17.3538      2.00000
     60     -17.3447      2.00000
     61     -17.2966      2.00000
     62     -17.2877      2.00000
     63     -17.2794      2.00000
     64     -17.2617      2.00000
     65     -17.2296      2.00000
     66     -17.1940      2.00000
     67     -17.1901      2.00000
     68     -17.1801      2.00000
     69     -17.1758      2.00000
     70     -17.1677      2.00000
     71     -17.1521      2.00000
     72     -17.1318      2.00000
     73     -17.1081      2.00000
     74     -17.0985      2.00000
     75     -17.0762      2.00000
     76     -17.0600      2.00000
     77     -17.0570      2.00000
     78     -17.0509      2.00000
     79     -17.0494      2.00000
     80     -17.0343      2.00000
     81     -17.0090      2.00000
     82     -17.0044      2.00000
     83     -17.0003      2.00000
     84     -16.9917      2.00000
     85     -16.9739      2.00000
     86     -16.9681      2.00000
     87     -16.9520      2.00000
     88     -16.9508      2.00000
     89     -16.9433      2.00000
     90     -16.9358      2.00000
     91     -16.9111      2.00000
     92     -16.9025      2.00000
     93     -16.8896      2.00000
     94     -16.8856      2.00000
     95     -16.8818      2.00000
     96     -16.8782      2.00000
     97     -16.8634      2.00000
     98     -16.8479      2.00000
     99     -16.8351      2.00000
    100     -16.8277      2.00000
    101     -16.8240      2.00000
    102     -16.8212      2.00000
    103     -16.8165      2.00000
    104     -16.7883      2.00000
    105     -16.7774      2.00000
    106     -16.7702      2.00000
    107     -16.7621      2.00000
    108     -16.7575      2.00000
    109     -16.7556      2.00000
    110     -16.7305      2.00000
    111     -16.7222      2.00000
    112     -16.7084      2.00000
    113     -16.6926      2.00000
    114     -16.6897      2.00000
    115     -16.6878      2.00000
    116     -16.6774      2.00000
    117     -16.6717      2.00000
    118     -16.6655      2.00000
    119     -16.6628      2.00000
    120     -16.6528      2.00000
    121     -16.6356      2.00000
    122     -16.6314      2.00000
    123     -16.5998      2.00000
    124     -16.5958      2.00000
    125     -16.5733      2.00000
    126     -16.5646      2.00000
    127     -16.5562      2.00000
    128     -16.5525      2.00000
    129     -16.5492      2.00000
    130     -16.5404      2.00000
    131     -16.5372      2.00000
    132     -16.4624      2.00000
    133     -16.4578      2.00000
    134     -16.4426      2.00000
    135     -16.4312      2.00000
    136     -16.4249      2.00000
    137     -16.3971      2.00000
    138     -16.3421      2.00000
    139     -16.3413      2.00000
    140     -15.8835      2.00000
    141     -15.7411      2.00000
    142     -15.7371      2.00000
    143     -15.7142      2.00000
    144     -15.5883      2.00000
    145     -15.5716      2.00000
    146     -15.5256      2.00000
    147     -15.4655      2.00000
    148     -15.4368      2.00000
    149     -15.4073      2.00000
    150     -15.3870      2.00000
    151     -15.3753      2.00000
    152     -15.3696      2.00000
    153     -15.3673      2.00000
    154     -15.3491      2.00000
    155     -15.3054      2.00000
    156     -15.2743      2.00000
    157     -15.2696      2.00000
    158     -15.2274      2.00000
    159     -15.2169      2.00000
    160     -15.2109      2.00000
    161     -15.2018      2.00000
    162     -15.1925      2.00000
    163     -15.1825      2.00000
    164     -15.1760      2.00000
    165     -15.1564      2.00000
    166     -15.1529      2.00000
    167     -15.1449      2.00000
    168     -15.1323      2.00000
    169     -15.1268      2.00000
    170     -15.0936      2.00000
    171     -15.0841      2.00000
    172     -15.0696      2.00000
    173     -15.0575      2.00000
    174     -15.0573      2.00000
    175     -15.0259      2.00000
    176     -14.9793      2.00000
    177     -14.9714      2.00000
    178     -14.9689      2.00000
    179     -14.9582      2.00000
    180     -14.9528      2.00000
    181     -14.9479      2.00000
    182     -14.9348      2.00000
    183     -14.9321      2.00000
    184     -14.9254      2.00000
    185     -14.8914      2.00000
    186     -14.8542      2.00000
    187     -14.8486      2.00000
    188     -14.8392      2.00000
    189     -14.8357      2.00000
    190     -14.8339      2.00000
    191     -14.8129      2.00000
    192     -14.7561      2.00000
    193     -14.7550      2.00000
    194     -14.7528      2.00000
    195     -14.7427      2.00000
    196     -14.5697      2.00000
    197     -14.5372      2.00000
    198     -14.4480      2.00000
    199      -6.5170      2.00000
    200      -5.5316      2.00000
    201      -5.2602      2.00000
    202      -5.2249      2.00000
    203      -5.1548      2.00000
    204      -5.1232      2.00000
    205      -4.9768      2.00000
    206      -4.9553      2.00000
    207      -4.9399      2.00000
    208      -4.9246      2.00000
    209      -4.9160      2.00000
    210      -4.8149      2.00000
    211      -4.7346      2.00000
    212      -4.7291      2.00000
    213      -4.6805      2.00000
    214      -4.6721      2.00000
    215      -4.6427      2.00000
    216      -4.5871      2.00000
    217      -4.5859      2.00000
    218      -3.5654      2.00000
    219      -3.3830      2.00000
    220      -3.3314      2.00000
    221      -3.2330      2.00000
    222      -3.1830      2.00000
    223      -3.0900      2.00000
    224      -3.0875      2.00000
    225      -3.0657      2.00000
    226      -3.0450      2.00000
    227      -3.0247      2.00000
    228      -3.0160      2.00000
    229      -2.9813      2.00000
    230      -2.9319      2.00000
    231      -2.9197      2.00000
    232      -2.8917      2.00000
    233      -2.8749      2.00000
    234      -2.8409      2.00000
    235      -2.8302      2.00000
    236      -2.8290      2.00000
    237      -2.8135      2.00000
    238      -2.8103      2.00000
    239      -2.7908      2.00000
    240      -2.7631      2.00000
    241      -2.7477      2.00000
    242      -2.7449      2.00000
    243      -2.7237      2.00000
    244      -2.7129      2.00000
    245      -2.6633      2.00000
    246      -2.6613      2.00000
    247      -2.6413      2.00000
    248      -2.6328      2.00000
    249      -2.6214      2.00000
    250      -2.6142      2.00000
    251      -2.5990      2.00000
    252      -2.5587      2.00000
    253      -2.5503      2.00000
    254      -2.5300      2.00000
    255      -2.5280      2.00000
    256      -2.5198      2.00000
    257      -2.4713      2.00000
    258      -2.4586      2.00000
    259      -2.4404      2.00000
    260      -2.4374      2.00000
    261      -2.3597      2.00000
    262      -2.3563      2.00000
    263      -2.3486      2.00000
    264      -2.3410      2.00000
    265      -2.3327      2.00000
    266      -2.3196      2.00000
    267      -2.2958      2.00000
    268      -2.2938      2.00000
    269      -2.2892      2.00000
    270      -2.2141      2.00000
    271      -2.1922      2.00000
    272      -2.1908      2.00000
    273      -2.1655      2.00000
    274      -2.1644      2.00000
    275      -2.0883      2.00000
    276      -1.9461      2.00000
    277      -1.6287      2.00000
    278      -1.4463      2.00000
    279      -1.3572      2.00000
    280      -1.2849      2.00000
    281      -1.1422      2.00000
    282      -1.0519      2.00000
    283      -1.0431      2.00000
    284      -0.9991      2.00000
    285      -0.9464      2.00000
    286      -0.8992      2.00000
    287      -0.8959      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8255      2.00000
    291      -0.8003      2.00000
    292      -0.7472      2.00000
    293      -0.7254      2.00000
    294      -0.7112      2.00000
    295      -0.7012      2.00000
    296      -0.6763      2.00000
    297      -0.6319      2.00000
    298      -0.6191      2.00000
    299      -0.6070      2.00000
    300      -0.6011      2.00000
    301      -0.5777      2.00000
    302      -0.5736      2.00000
    303      -0.5376      2.00000
    304      -0.5245      2.00000
    305      -0.5179      2.00000
    306      -0.5156      2.00000
    307      -0.4559      2.00000
    308      -0.4452      2.00000
    309      -0.4317      2.00000
    310      -0.4201      2.00000
    311      -0.4060      2.00000
    312      -0.4020      2.00000
    313      -0.3933      2.00000
    314      -0.3820      2.00000
    315      -0.3787      2.00000
    316      -0.3555      2.00000
    317      -0.3064      2.00000
    318      -0.2950      2.00000
    319      -0.2794      2.00000
    320      -0.2759      2.00000
    321      -0.2512      2.00000
    322      -0.2453      2.00000
    323      -0.2378      2.00000
    324      -0.2344      2.00000
    325      -0.1814      2.00000
    326      -0.1780      2.00000
    327      -0.1724      2.00000
    328      -0.1275      2.00000
    329      -0.1193      2.00000
    330      -0.1142      2.00000
    331      -0.1065      2.00000
    332      -0.1012      2.00000
    333      -0.0902      2.00000
    334      -0.0828      2.00000
    335      -0.0352      2.00000
    336      -0.0139      2.00000
    337      -0.0037      2.00000
    338       0.0088      2.00000
    339       0.0950      2.00000
    340       0.1045      2.00000
    341       0.1111      2.00000
    342       0.1260      2.00000
    343       0.1395      2.00000
    344       0.1570      2.00000
    345       0.1958      2.00000
    346       0.1987      2.00000
    347       0.2136      2.00000
    348       0.2225      2.00000
    349       0.2487      2.00000
    350       0.2561      2.00000
    351       0.2659      2.00000
    352       0.2917      2.00000
    353       0.2981      2.00000
    354       0.3170      2.00000
    355       0.3685      2.00000
    356       0.3763      2.00000
    357       0.3966      2.00000
    358       0.4017      2.00000
    359       0.4152      2.00000
    360       0.4285      2.00000
    361       0.4441      2.00000
    362       0.4467      2.00000
    363       0.5159      2.00000
    364       0.5178      2.00000
    365       0.5710      2.00000
    366       0.6484      2.00000
    367       0.6511      2.00000
    368       0.7310      2.00000
    369       0.7767      2.00000
    370       0.8182      2.00000
    371       0.8427      2.00000
    372       0.8811      2.00000
    373       0.8895      2.00000
    374       0.9082      2.00000
    375       0.9552      2.00000
    376       0.9845      2.00000
    377       0.9874      2.00000
    378       1.0068      2.00000
    379       1.0330      2.00000
    380       1.0717      2.00000
    381       1.0947      2.00000
    382       1.1178      2.00000
    383       1.1346      2.00000
    384       1.1387      2.00000
    385       1.1570      2.00000
    386       1.1634      2.00000
    387       1.2170      2.00000
    388       1.2230      2.00000
    389       1.2336      2.00000
    390       1.2423      2.00000
    391       1.2593      2.00000
    392       1.2680      2.00000
    393       1.2768      2.00000
    394       1.2816      2.00000
    395       1.3278      2.00000
    396       1.3371      2.00000
    397       1.3764      2.00000
    398       1.3919      2.00000
    399       1.4234      2.00000
    400       1.4384      2.00000
    401       1.4473      2.00000
    402       1.4572      2.00000
    403       1.4628      2.00000
    404       1.4679      2.00000
    405       1.4791      2.00000
    406       1.4978      2.00000
    407       1.5061      2.00000
    408       1.5378      2.00000
    409       1.5504      2.00000
    410       1.5573      2.00000
    411       1.5754      2.00000
    412       1.5817      2.00000
    413       1.6013      2.00000
    414       1.6096      2.00000
    415       1.6491      2.00000
    416       1.6504      2.00000
    417       1.6643      2.00000
    418       1.6905      2.00000
    419       1.7149      2.00000
    420       1.7439      2.00000
    421       1.7515      2.00000
    422       1.7862      2.00000
    423       1.8075      2.00000
    424       1.8105      2.00000
    425       1.8349      2.00000
    426       1.8790      2.00000
    427       1.9103      2.00000
    428       1.9163      2.00000
    429       1.9243      2.00000
    430       1.9907      2.00000
    431       1.9924      2.00000
    432       2.0133      2.00000
    433       6.8311      0.00000
    434       7.6311      0.00000
    435       7.7276      0.00000
    436       8.0609      0.00000
    437       8.1490      0.00000
    438       8.2007      0.00000
    439       8.2282      0.00000
    440       8.4026      0.00000
    441       8.4526      0.00000
    442       8.4988      0.00000
    443       8.5236      0.00000
    444       8.5587      0.00000
    445       8.5681      0.00000
    446       8.5757      0.00000
    447       8.6108      0.00000
    448       8.6616      0.00000
    449       8.6749      0.00000
    450       8.7011      0.00000
    451       8.7123      0.00000
    452       8.7511      0.00000
    453       8.7665      0.00000
    454       8.7708      0.00000
    455       8.8340      0.00000
    456       8.8443      0.00000
    457       8.8596      0.00000
    458       8.8616      0.00000
    459       8.9029      0.00000
    460       8.9293      0.00000
    461       8.9382      0.00000
    462       8.9498      0.00000
    463       8.9617      0.00000
    464       8.9766      0.00000
    465       8.9891      0.00000
    466       8.9976      0.00000
    467       9.0427      0.00000
    468       9.0766      0.00000
    469       9.1162      0.00000
    470       9.1249      0.00000
    471       9.1403      0.00000
    472       9.1681      0.00000
    473       9.1800      0.00000
    474       9.2047      0.00000
    475       9.2196      0.00000
    476       9.2358      0.00000
    477       9.2678      0.00000
    478       9.2727      0.00000
    479       9.2903      0.00000
    480       9.3102      0.00000
    481       9.3136      0.00000
    482       9.3217      0.00000
    483       9.3304      0.00000
    484       9.3516      0.00000
    485       9.3642      0.00000
    486       9.3897      0.00000
    487       9.4009      0.00000
    488       9.4216      0.00000
    489       9.4459      0.00000
    490       9.4547      0.00000
    491       9.4624      0.00000
    492       9.4790      0.00000
    493       9.4879      0.00000
    494       9.4998      0.00000
    495       9.5130      0.00000
    496       9.5217      0.00000
    497       9.5350      0.00000
    498       9.5518      0.00000
    499       9.5826      0.00000
    500       9.5895      0.00000
    501       9.6015      0.00000
    502       9.6260      0.00000
    503       9.6290      0.00000
    504       9.6546      0.00000
    505       9.6674      0.00000
    506       9.6775      0.00000
    507       9.6844      0.00000
    508       9.6973      0.00000
    509       9.7093      0.00000
    510       9.7271      0.00000
    511       9.7386      0.00000
    512       9.7492      0.00000
    513       9.7627      0.00000
    514       9.7815      0.00000
    515       9.8011      0.00000
    516       9.8072      0.00000
    517       9.8178      0.00000
    518       9.8371      0.00000
    519       9.8557      0.00000
    520       9.8610      0.00000
    521       9.8796      0.00000
    522       9.8881      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2889      2.00000
      3     -36.2120      2.00000
      4     -36.1548      2.00000
      5     -36.1487      2.00000
      6     -36.1474      2.00000
      7     -36.0909      2.00000
      8     -35.9541      2.00000
      9     -35.8924      2.00000
     10     -35.8922      2.00000
     11     -35.8587      2.00000
     12     -35.8294      2.00000
     13     -35.7691      2.00000
     14     -35.7602      2.00000
     15     -35.7466      2.00000
     16     -35.7397      2.00000
     17     -35.7278      2.00000
     18     -35.7204      2.00000
     19     -35.6913      2.00000
     20     -35.6841      2.00000
     21     -35.6474      2.00000
     22     -35.5391      2.00000
     23     -35.5387      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5038      2.00000
     27     -35.4949      2.00000
     28     -35.4350      2.00000
     29     -35.4324      2.00000
     30     -35.4215      2.00000
     31     -18.8034      2.00000
     32     -18.6933      2.00000
     33     -18.5620      2.00000
     34     -18.3713      2.00000
     35     -18.3533      2.00000
     36     -18.3212      2.00000
     37     -18.3142      2.00000
     38     -18.2546      2.00000
     39     -18.2367      2.00000
     40     -18.1965      2.00000
     41     -18.1112      2.00000
     42     -18.1050      2.00000
     43     -18.0438      2.00000
     44     -18.0313      2.00000
     45     -18.0092      2.00000
     46     -17.9922      2.00000
     47     -17.9821      2.00000
     48     -17.9137      2.00000
     49     -17.8499      2.00000
     50     -17.6748      2.00000
     51     -17.6416      2.00000
     52     -17.5382      2.00000
     53     -17.5247      2.00000
     54     -17.5051      2.00000
     55     -17.4765      2.00000
     56     -17.4514      2.00000
     57     -17.3912      2.00000
     58     -17.3691      2.00000
     59     -17.3351      2.00000
     60     -17.3253      2.00000
     61     -17.3143      2.00000
     62     -17.3024      2.00000
     63     -17.2874      2.00000
     64     -17.2291      2.00000
     65     -17.2142      2.00000
     66     -17.2054      2.00000
     67     -17.2003      2.00000
     68     -17.1835      2.00000
     69     -17.1784      2.00000
     70     -17.1670      2.00000
     71     -17.1515      2.00000
     72     -17.1460      2.00000
     73     -17.1215      2.00000
     74     -17.1096      2.00000
     75     -17.0821      2.00000
     76     -17.0702      2.00000
     77     -17.0650      2.00000
     78     -17.0409      2.00000
     79     -17.0406      2.00000
     80     -17.0224      2.00000
     81     -17.0170      2.00000
     82     -17.0102      2.00000
     83     -16.9972      2.00000
     84     -16.9904      2.00000
     85     -16.9808      2.00000
     86     -16.9673      2.00000
     87     -16.9632      2.00000
     88     -16.9576      2.00000
     89     -16.9459      2.00000
     90     -16.9295      2.00000
     91     -16.9210      2.00000
     92     -16.9155      2.00000
     93     -16.8998      2.00000
     94     -16.8928      2.00000
     95     -16.8825      2.00000
     96     -16.8610      2.00000
     97     -16.8569      2.00000
     98     -16.8491      2.00000
     99     -16.8410      2.00000
    100     -16.8237      2.00000
    101     -16.8179      2.00000
    102     -16.8088      2.00000
    103     -16.8068      2.00000
    104     -16.7921      2.00000
    105     -16.7838      2.00000
    106     -16.7746      2.00000
    107     -16.7595      2.00000
    108     -16.7534      2.00000
    109     -16.7454      2.00000
    110     -16.7415      2.00000
    111     -16.7294      2.00000
    112     -16.7133      2.00000
    113     -16.7057      2.00000
    114     -16.7039      2.00000
    115     -16.6905      2.00000
    116     -16.6880      2.00000
    117     -16.6735      2.00000
    118     -16.6690      2.00000
    119     -16.6480      2.00000
    120     -16.6324      2.00000
    121     -16.6242      2.00000
    122     -16.6206      2.00000
    123     -16.5985      2.00000
    124     -16.5882      2.00000
    125     -16.5798      2.00000
    126     -16.5719      2.00000
    127     -16.5669      2.00000
    128     -16.5539      2.00000
    129     -16.5482      2.00000
    130     -16.5369      2.00000
    131     -16.5287      2.00000
    132     -16.4807      2.00000
    133     -16.4666      2.00000
    134     -16.4356      2.00000
    135     -16.4265      2.00000
    136     -16.4027      2.00000
    137     -16.3942      2.00000
    138     -16.3641      2.00000
    139     -16.3350      2.00000
    140     -15.8705      2.00000
    141     -15.7642      2.00000
    142     -15.7467      2.00000
    143     -15.6719      2.00000
    144     -15.5783      2.00000
    145     -15.5444      2.00000
    146     -15.5254      2.00000
    147     -15.4927      2.00000
    148     -15.4590      2.00000
    149     -15.4069      2.00000
    150     -15.3907      2.00000
    151     -15.3758      2.00000
    152     -15.3685      2.00000
    153     -15.3575      2.00000
    154     -15.3418      2.00000
    155     -15.3020      2.00000
    156     -15.2908      2.00000
    157     -15.2796      2.00000
    158     -15.2461      2.00000
    159     -15.2136      2.00000
    160     -15.2059      2.00000
    161     -15.1998      2.00000
    162     -15.1969      2.00000
    163     -15.1900      2.00000
    164     -15.1791      2.00000
    165     -15.1733      2.00000
    166     -15.1675      2.00000
    167     -15.1506      2.00000
    168     -15.1398      2.00000
    169     -15.1074      2.00000
    170     -15.0952      2.00000
    171     -15.0776      2.00000
    172     -15.0693      2.00000
    173     -15.0497      2.00000
    174     -15.0405      2.00000
    175     -15.0305      2.00000
    176     -15.0074      2.00000
    177     -14.9939      2.00000
    178     -14.9850      2.00000
    179     -14.9767      2.00000
    180     -14.9548      2.00000
    181     -14.9373      2.00000
    182     -14.9210      2.00000
    183     -14.9098      2.00000
    184     -14.8952      2.00000
    185     -14.8822      2.00000
    186     -14.8677      2.00000
    187     -14.8562      2.00000
    188     -14.8452      2.00000
    189     -14.8295      2.00000
    190     -14.8228      2.00000
    191     -14.7903      2.00000
    192     -14.7646      2.00000
    193     -14.7558      2.00000
    194     -14.7444      2.00000
    195     -14.7237      2.00000
    196     -14.5577      2.00000
    197     -14.5269      2.00000
    198     -14.4510      2.00000
    199      -6.5254      2.00000
    200      -5.4179      2.00000
    201      -5.3301      2.00000
    202      -5.2444      2.00000
    203      -5.0851      2.00000
    204      -5.0783      2.00000
    205      -4.9958      2.00000
    206      -4.9762      2.00000
    207      -4.9552      2.00000
    208      -4.9345      2.00000
    209      -4.8816      2.00000
    210      -4.8023      2.00000
    211      -4.7879      2.00000
    212      -4.7456      2.00000
    213      -4.6980      2.00000
    214      -4.6779      2.00000
    215      -4.6642      2.00000
    216      -4.6006      2.00000
    217      -4.5333      2.00000
    218      -3.7001      2.00000
    219      -3.4702      2.00000
    220      -3.3759      2.00000
    221      -3.2529      2.00000
    222      -3.2050      2.00000
    223      -3.1528      2.00000
    224      -3.1330      2.00000
    225      -3.1104      2.00000
    226      -3.0917      2.00000
    227      -3.0586      2.00000
    228      -3.0144      2.00000
    229      -3.0024      2.00000
    230      -2.9610      2.00000
    231      -2.9569      2.00000
    232      -2.9511      2.00000
    233      -2.9352      2.00000
    234      -2.8973      2.00000
    235      -2.8567      2.00000
    236      -2.8333      2.00000
    237      -2.7899      2.00000
    238      -2.7728      2.00000
    239      -2.7680      2.00000
    240      -2.7357      2.00000
    241      -2.7277      2.00000
    242      -2.7202      2.00000
    243      -2.7003      2.00000
    244      -2.6952      2.00000
    245      -2.6899      2.00000
    246      -2.6672      2.00000
    247      -2.6413      2.00000
    248      -2.6306      2.00000
    249      -2.6229      2.00000
    250      -2.5883      2.00000
    251      -2.5802      2.00000
    252      -2.5782      2.00000
    253      -2.5657      2.00000
    254      -2.5322      2.00000
    255      -2.5107      2.00000
    256      -2.4909      2.00000
    257      -2.4793      2.00000
    258      -2.4439      2.00000
    259      -2.4187      2.00000
    260      -2.3925      2.00000
    261      -2.3886      2.00000
    262      -2.3746      2.00000
    263      -2.3414      2.00000
    264      -2.3325      2.00000
    265      -2.2947      2.00000
    266      -2.2869      2.00000
    267      -2.2505      2.00000
    268      -2.2156      2.00000
    269      -2.2006      2.00000
    270      -2.1857      2.00000
    271      -2.1749      2.00000
    272      -2.1486      2.00000
    273      -2.1219      2.00000
    274      -2.0790      2.00000
    275      -2.0231      2.00000
    276      -1.9479      2.00000
    277      -1.6217      2.00000
    278      -1.4779      2.00000
    279      -1.2257      2.00000
    280      -1.1518      2.00000
    281      -1.0899      2.00000
    282      -1.0338      2.00000
    283      -1.0021      2.00000
    284      -0.9885      2.00000
    285      -0.9583      2.00000
    286      -0.8685      2.00000
    287      -0.8502      2.00000
    288      -0.8366      2.00000
    289      -0.8094      2.00000
    290      -0.7851      2.00000
    291      -0.7706      2.00000
    292      -0.7441      2.00000
    293      -0.7335      2.00000
    294      -0.7210      2.00000
    295      -0.6902      2.00000
    296      -0.6823      2.00000
    297      -0.6766      2.00000
    298      -0.6358      2.00000
    299      -0.6216      2.00000
    300      -0.6075      2.00000
    301      -0.5835      2.00000
    302      -0.5593      2.00000
    303      -0.5514      2.00000
    304      -0.5431      2.00000
    305      -0.5327      2.00000
    306      -0.4891      2.00000
    307      -0.4637      2.00000
    308      -0.4569      2.00000
    309      -0.4472      2.00000
    310      -0.4274      2.00000
    311      -0.4084      2.00000
    312      -0.3808      2.00000
    313      -0.3696      2.00000
    314      -0.3626      2.00000
    315      -0.3450      2.00000
    316      -0.3344      2.00000
    317      -0.3077      2.00000
    318      -0.3018      2.00000
    319      -0.2889      2.00000
    320      -0.2824      2.00000
    321      -0.2619      2.00000
    322      -0.2345      2.00000
    323      -0.2320      2.00000
    324      -0.2236      2.00000
    325      -0.2173      2.00000
    326      -0.1946      2.00000
    327      -0.1819      2.00000
    328      -0.1655      2.00000
    329      -0.1594      2.00000
    330      -0.1317      2.00000
    331      -0.1196      2.00000
    332      -0.1178      2.00000
    333      -0.0876      2.00000
    334      -0.0760      2.00000
    335      -0.0525      2.00000
    336      -0.0266      2.00000
    337      -0.0015      2.00000
    338       0.0079      2.00000
    339       0.0316      2.00000
    340       0.0417      2.00000
    341       0.0587      2.00000
    342       0.0749      2.00000
    343       0.0841      2.00000
    344       0.1240      2.00000
    345       0.1521      2.00000
    346       0.1759      2.00000
    347       0.2015      2.00000
    348       0.2113      2.00000
    349       0.2260      2.00000
    350       0.2331      2.00000
    351       0.2560      2.00000
    352       0.2782      2.00000
    353       0.3011      2.00000
    354       0.3294      2.00000
    355       0.3446      2.00000
    356       0.3769      2.00000
    357       0.4099      2.00000
    358       0.4237      2.00000
    359       0.4594      2.00000
    360       0.4746      2.00000
    361       0.4915      2.00000
    362       0.5308      2.00000
    363       0.5474      2.00000
    364       0.5573      2.00000
    365       0.6505      2.00000
    366       0.6708      2.00000
    367       0.6810      2.00000
    368       0.7041      2.00000
    369       0.7220      2.00000
    370       0.7586      2.00000
    371       0.8364      2.00000
    372       0.8569      2.00000
    373       0.9065      2.00000
    374       0.9230      2.00000
    375       0.9751      2.00000
    376       1.0060      2.00000
    377       1.0139      2.00000
    378       1.0486      2.00000
    379       1.0547      2.00000
    380       1.0920      2.00000
    381       1.1069      2.00000
    382       1.1140      2.00000
    383       1.1552      2.00000
    384       1.1647      2.00000
    385       1.1907      2.00000
    386       1.1998      2.00000
    387       1.2203      2.00000
    388       1.2339      2.00000
    389       1.2515      2.00000
    390       1.2659      2.00000
    391       1.2725      2.00000
    392       1.2876      2.00000
    393       1.2928      2.00000
    394       1.3178      2.00000
    395       1.3381      2.00000
    396       1.3460      2.00000
    397       1.3679      2.00000
    398       1.3725      2.00000
    399       1.3966      2.00000
    400       1.4025      2.00000
    401       1.4128      2.00000
    402       1.4319      2.00000
    403       1.4408      2.00000
    404       1.4694      2.00000
    405       1.4760      2.00000
    406       1.4835      2.00000
    407       1.4977      2.00000
    408       1.5088      2.00000
    409       1.5122      2.00000
    410       1.5424      2.00000
    411       1.5523      2.00000
    412       1.5693      2.00000
    413       1.6004      2.00000
    414       1.6141      2.00000
    415       1.6151      2.00000
    416       1.6262      2.00000
    417       1.6502      2.00000
    418       1.6529      2.00000
    419       1.6922      2.00000
    420       1.6998      2.00000
    421       1.7150      2.00000
    422       1.7465      2.00000
    423       1.7654      2.00000
    424       1.7872      2.00000
    425       1.8027      2.00000
    426       1.8238      2.00000
    427       1.8290      2.00000
    428       1.8786      2.00000
    429       1.9333      2.00000
    430       1.9695      2.00000
    431       1.9912      2.00000
    432       2.0454      2.00000
    433       7.2615      0.00000
    434       7.9484      0.00000
    435       8.0171      0.00000
    436       8.0669      0.00000
    437       8.0816      0.00000
    438       8.1607      0.00000
    439       8.2390      0.00000
    440       8.3485      0.00000
    441       8.4089      0.00000
    442       8.4379      0.00000
    443       8.4786      0.00000
    444       8.5084      0.00000
    445       8.5729      0.00000
    446       8.5939      0.00000
    447       8.6083      0.00000
    448       8.6274      0.00000
    449       8.6631      0.00000
    450       8.6700      0.00000
    451       8.7171      0.00000
    452       8.7413      0.00000
    453       8.7664      0.00000
    454       8.8026      0.00000
    455       8.8130      0.00000
    456       8.8295      0.00000
    457       8.8631      0.00000
    458       8.8832      0.00000
    459       8.9053      0.00000
    460       8.9155      0.00000
    461       8.9499      0.00000
    462       8.9785      0.00000
    463       8.9962      0.00000
    464       9.0055      0.00000
    465       9.0333      0.00000
    466       9.0431      0.00000
    467       9.0702      0.00000
    468       9.0891      0.00000
    469       9.1115      0.00000
    470       9.1270      0.00000
    471       9.1468      0.00000
    472       9.1662      0.00000
    473       9.1764      0.00000
    474       9.2036      0.00000
    475       9.2209      0.00000
    476       9.2296      0.00000
    477       9.2386      0.00000
    478       9.2558      0.00000
    479       9.2595      0.00000
    480       9.2722      0.00000
    481       9.3010      0.00000
    482       9.3135      0.00000
    483       9.3324      0.00000
    484       9.3382      0.00000
    485       9.3662      0.00000
    486       9.3713      0.00000
    487       9.3984      0.00000
    488       9.4035      0.00000
    489       9.4164      0.00000
    490       9.4222      0.00000
    491       9.4365      0.00000
    492       9.4414      0.00000
    493       9.4629      0.00000
    494       9.4824      0.00000
    495       9.4942      0.00000
    496       9.5098      0.00000
    497       9.5288      0.00000
    498       9.5333      0.00000
    499       9.5532      0.00000
    500       9.5646      0.00000
    501       9.5725      0.00000
    502       9.6029      0.00000
    503       9.6092      0.00000
    504       9.6141      0.00000
    505       9.6242      0.00000
    506       9.6390      0.00000
    507       9.6446      0.00000
    508       9.6595      0.00000
    509       9.6788      0.00000
    510       9.6866      0.00000
    511       9.7082      0.00000
    512       9.7121      0.00000
    513       9.7137      0.00000
    514       9.7315      0.00000
    515       9.7659      0.00000
    516       9.7806      0.00000
    517       9.8054      0.00000
    518       9.8220      0.00000
    519       9.8431      0.00000
    520       9.8506      0.00000
    521       9.8573      0.00000
    522       9.8821      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2889      2.00000
      3     -36.2120      2.00000
      4     -36.1548      2.00000
      5     -36.1487      2.00000
      6     -36.1474      2.00000
      7     -36.0909      2.00000
      8     -35.9541      2.00000
      9     -35.8924      2.00000
     10     -35.8922      2.00000
     11     -35.8587      2.00000
     12     -35.8294      2.00000
     13     -35.7691      2.00000
     14     -35.7602      2.00000
     15     -35.7466      2.00000
     16     -35.7397      2.00000
     17     -35.7278      2.00000
     18     -35.7204      2.00000
     19     -35.6913      2.00000
     20     -35.6841      2.00000
     21     -35.6474      2.00000
     22     -35.5391      2.00000
     23     -35.5387      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5038      2.00000
     27     -35.4949      2.00000
     28     -35.4350      2.00000
     29     -35.4324      2.00000
     30     -35.4215      2.00000
     31     -18.8114      2.00000
     32     -18.6508      2.00000
     33     -18.6009      2.00000
     34     -18.3721      2.00000
     35     -18.3517      2.00000
     36     -18.3211      2.00000
     37     -18.3080      2.00000
     38     -18.2614      2.00000
     39     -18.2283      2.00000
     40     -18.2059      2.00000
     41     -18.1144      2.00000
     42     -18.1030      2.00000
     43     -18.0373      2.00000
     44     -18.0309      2.00000
     45     -18.0168      2.00000
     46     -17.9949      2.00000
     47     -17.9831      2.00000
     48     -17.9115      2.00000
     49     -17.8505      2.00000
     50     -17.6521      2.00000
     51     -17.6286      2.00000
     52     -17.5707      2.00000
     53     -17.5233      2.00000
     54     -17.4871      2.00000
     55     -17.4677      2.00000
     56     -17.4295      2.00000
     57     -17.4173      2.00000
     58     -17.3932      2.00000
     59     -17.3530      2.00000
     60     -17.3281      2.00000
     61     -17.3095      2.00000
     62     -17.2997      2.00000
     63     -17.2660      2.00000
     64     -17.2224      2.00000
     65     -17.2159      2.00000
     66     -17.2106      2.00000
     67     -17.2040      2.00000
     68     -17.1920      2.00000
     69     -17.1824      2.00000
     70     -17.1685      2.00000
     71     -17.1618      2.00000
     72     -17.1321      2.00000
     73     -17.1214      2.00000
     74     -17.0999      2.00000
     75     -17.0777      2.00000
     76     -17.0731      2.00000
     77     -17.0573      2.00000
     78     -17.0463      2.00000
     79     -17.0403      2.00000
     80     -17.0274      2.00000
     81     -17.0152      2.00000
     82     -17.0078      2.00000
     83     -17.0006      2.00000
     84     -16.9852      2.00000
     85     -16.9754      2.00000
     86     -16.9703      2.00000
     87     -16.9659      2.00000
     88     -16.9606      2.00000
     89     -16.9532      2.00000
     90     -16.9378      2.00000
     91     -16.9192      2.00000
     92     -16.9125      2.00000
     93     -16.8955      2.00000
     94     -16.8856      2.00000
     95     -16.8786      2.00000
     96     -16.8658      2.00000
     97     -16.8555      2.00000
     98     -16.8447      2.00000
     99     -16.8437      2.00000
    100     -16.8257      2.00000
    101     -16.8212      2.00000
    102     -16.8131      2.00000
    103     -16.7912      2.00000
    104     -16.7900      2.00000
    105     -16.7836      2.00000
    106     -16.7760      2.00000
    107     -16.7671      2.00000
    108     -16.7543      2.00000
    109     -16.7474      2.00000
    110     -16.7377      2.00000
    111     -16.7358      2.00000
    112     -16.7215      2.00000
    113     -16.7083      2.00000
    114     -16.6960      2.00000
    115     -16.6942      2.00000
    116     -16.6887      2.00000
    117     -16.6798      2.00000
    118     -16.6581      2.00000
    119     -16.6450      2.00000
    120     -16.6344      2.00000
    121     -16.6269      2.00000
    122     -16.6137      2.00000
    123     -16.5937      2.00000
    124     -16.5934      2.00000
    125     -16.5767      2.00000
    126     -16.5692      2.00000
    127     -16.5648      2.00000
    128     -16.5532      2.00000
    129     -16.5473      2.00000
    130     -16.5364      2.00000
    131     -16.5280      2.00000
    132     -16.4905      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4300      2.00000
    136     -16.3996      2.00000
    137     -16.3958      2.00000
    138     -16.3609      2.00000
    139     -16.3357      2.00000
    140     -15.8659      2.00000
    141     -15.7567      2.00000
    142     -15.7269      2.00000
    143     -15.6885      2.00000
    144     -15.5985      2.00000
    145     -15.5569      2.00000
    146     -15.5331      2.00000
    147     -15.4940      2.00000
    148     -15.4428      2.00000
    149     -15.4073      2.00000
    150     -15.3937      2.00000
    151     -15.3824      2.00000
    152     -15.3723      2.00000
    153     -15.3502      2.00000
    154     -15.3304      2.00000
    155     -15.3162      2.00000
    156     -15.2853      2.00000
    157     -15.2696      2.00000
    158     -15.2382      2.00000
    159     -15.2209      2.00000
    160     -15.2148      2.00000
    161     -15.1998      2.00000
    162     -15.1950      2.00000
    163     -15.1842      2.00000
    164     -15.1793      2.00000
    165     -15.1740      2.00000
    166     -15.1638      2.00000
    167     -15.1548      2.00000
    168     -15.1352      2.00000
    169     -15.1094      2.00000
    170     -15.0949      2.00000
    171     -15.0764      2.00000
    172     -15.0694      2.00000
    173     -15.0477      2.00000
    174     -15.0402      2.00000
    175     -15.0275      2.00000
    176     -15.0046      2.00000
    177     -14.9983      2.00000
    178     -14.9896      2.00000
    179     -14.9760      2.00000
    180     -14.9599      2.00000
    181     -14.9333      2.00000
    182     -14.9225      2.00000
    183     -14.9125      2.00000
    184     -14.8913      2.00000
    185     -14.8878      2.00000
    186     -14.8657      2.00000
    187     -14.8552      2.00000
    188     -14.8406      2.00000
    189     -14.8318      2.00000
    190     -14.8204      2.00000
    191     -14.7902      2.00000
    192     -14.7650      2.00000
    193     -14.7569      2.00000
    194     -14.7426      2.00000
    195     -14.7251      2.00000
    196     -14.5581      2.00000
    197     -14.5264      2.00000
    198     -14.4511      2.00000
    199      -6.5232      2.00000
    200      -5.4197      2.00000
    201      -5.3056      2.00000
    202      -5.2817      2.00000
    203      -5.0871      2.00000
    204      -5.0707      2.00000
    205      -4.9895      2.00000
    206      -4.9644      2.00000
    207      -4.9584      2.00000
    208      -4.9385      2.00000
    209      -4.8813      2.00000
    210      -4.7986      2.00000
    211      -4.7889      2.00000
    212      -4.7485      2.00000
    213      -4.7045      2.00000
    214      -4.6749      2.00000
    215      -4.6629      2.00000
    216      -4.6004      2.00000
    217      -4.5342      2.00000
    218      -3.6503      2.00000
    219      -3.4719      2.00000
    220      -3.3987      2.00000
    221      -3.2723      2.00000
    222      -3.2469      2.00000
    223      -3.1922      2.00000
    224      -3.1378      2.00000
    225      -3.0884      2.00000
    226      -3.0618      2.00000
    227      -3.0483      2.00000
    228      -3.0062      2.00000
    229      -2.9842      2.00000
    230      -2.9715      2.00000
    231      -2.9653      2.00000
    232      -2.9553      2.00000
    233      -2.9196      2.00000
    234      -2.9102      2.00000
    235      -2.8600      2.00000
    236      -2.8257      2.00000
    237      -2.7966      2.00000
    238      -2.7887      2.00000
    239      -2.7633      2.00000
    240      -2.7347      2.00000
    241      -2.7273      2.00000
    242      -2.7192      2.00000
    243      -2.7097      2.00000
    244      -2.6975      2.00000
    245      -2.6897      2.00000
    246      -2.6840      2.00000
    247      -2.6492      2.00000
    248      -2.6209      2.00000
    249      -2.6144      2.00000
    250      -2.5867      2.00000
    251      -2.5711      2.00000
    252      -2.5671      2.00000
    253      -2.5524      2.00000
    254      -2.5357      2.00000
    255      -2.5103      2.00000
    256      -2.4906      2.00000
    257      -2.4763      2.00000
    258      -2.4449      2.00000
    259      -2.4202      2.00000
    260      -2.3914      2.00000
    261      -2.3842      2.00000
    262      -2.3721      2.00000
    263      -2.3440      2.00000
    264      -2.3280      2.00000
    265      -2.3068      2.00000
    266      -2.2784      2.00000
    267      -2.2522      2.00000
    268      -2.2176      2.00000
    269      -2.1962      2.00000
    270      -2.1867      2.00000
    271      -2.1753      2.00000
    272      -2.1437      2.00000
    273      -2.1223      2.00000
    274      -2.0819      2.00000
    275      -2.0198      2.00000
    276      -1.9498      2.00000
    277      -1.6216      2.00000
    278      -1.4380      2.00000
    279      -1.2243      2.00000
    280      -1.1622      2.00000
    281      -1.0979      2.00000
    282      -1.0639      2.00000
    283      -1.0004      2.00000
    284      -0.9852      2.00000
    285      -0.9606      2.00000
    286      -0.8735      2.00000
    287      -0.8529      2.00000
    288      -0.8428      2.00000
    289      -0.8032      2.00000
    290      -0.7891      2.00000
    291      -0.7676      2.00000
    292      -0.7456      2.00000
    293      -0.7400      2.00000
    294      -0.7242      2.00000
    295      -0.6892      2.00000
    296      -0.6741      2.00000
    297      -0.6592      2.00000
    298      -0.6411      2.00000
    299      -0.6331      2.00000
    300      -0.6197      2.00000
    301      -0.6008      2.00000
    302      -0.5601      2.00000
    303      -0.5480      2.00000
    304      -0.5436      2.00000
    305      -0.5399      2.00000
    306      -0.4929      2.00000
    307      -0.4766      2.00000
    308      -0.4502      2.00000
    309      -0.4477      2.00000
    310      -0.4214      2.00000
    311      -0.3912      2.00000
    312      -0.3830      2.00000
    313      -0.3786      2.00000
    314      -0.3637      2.00000
    315      -0.3411      2.00000
    316      -0.3237      2.00000
    317      -0.3078      2.00000
    318      -0.3017      2.00000
    319      -0.2856      2.00000
    320      -0.2803      2.00000
    321      -0.2695      2.00000
    322      -0.2407      2.00000
    323      -0.2376      2.00000
    324      -0.2267      2.00000
    325      -0.2158      2.00000
    326      -0.2033      2.00000
    327      -0.1816      2.00000
    328      -0.1579      2.00000
    329      -0.1528      2.00000
    330      -0.1407      2.00000
    331      -0.1214      2.00000
    332      -0.1139      2.00000
    333      -0.0830      2.00000
    334      -0.0686      2.00000
    335      -0.0433      2.00000
    336      -0.0158      2.00000
    337      -0.0080      2.00000
    338       0.0125      2.00000
    339       0.0201      2.00000
    340       0.0518      2.00000
    341       0.0639      2.00000
    342       0.0740      2.00000
    343       0.0792      2.00000
    344       0.1362      2.00000
    345       0.1537      2.00000
    346       0.1607      2.00000
    347       0.2028      2.00000
    348       0.2057      2.00000
    349       0.2287      2.00000
    350       0.2439      2.00000
    351       0.2538      2.00000
    352       0.2784      2.00000
    353       0.3016      2.00000
    354       0.3353      2.00000
    355       0.3424      2.00000
    356       0.3834      2.00000
    357       0.4023      2.00000
    358       0.4301      2.00000
    359       0.4506      2.00000
    360       0.4789      2.00000
    361       0.4911      2.00000
    362       0.5197      2.00000
    363       0.5510      2.00000
    364       0.5597      2.00000
    365       0.6549      2.00000
    366       0.6800      2.00000
    367       0.6984      2.00000
    368       0.7109      2.00000
    369       0.7257      2.00000
    370       0.7512      2.00000
    371       0.8266      2.00000
    372       0.8670      2.00000
    373       0.9066      2.00000
    374       0.9527      2.00000
    375       0.9560      2.00000
    376       0.9964      2.00000
    377       1.0100      2.00000
    378       1.0433      2.00000
    379       1.0584      2.00000
    380       1.0881      2.00000
    381       1.1019      2.00000
    382       1.1305      2.00000
    383       1.1381      2.00000
    384       1.1496      2.00000
    385       1.1802      2.00000
    386       1.2158      2.00000
    387       1.2173      2.00000
    388       1.2431      2.00000
    389       1.2469      2.00000
    390       1.2600      2.00000
    391       1.2649      2.00000
    392       1.2891      2.00000
    393       1.3045      2.00000
    394       1.3258      2.00000
    395       1.3340      2.00000
    396       1.3473      2.00000
    397       1.3719      2.00000
    398       1.3762      2.00000
    399       1.3848      2.00000
    400       1.4149      2.00000
    401       1.4189      2.00000
    402       1.4336      2.00000
    403       1.4448      2.00000
    404       1.4527      2.00000
    405       1.4699      2.00000
    406       1.4847      2.00000
    407       1.4975      2.00000
    408       1.5082      2.00000
    409       1.5199      2.00000
    410       1.5357      2.00000
    411       1.5547      2.00000
    412       1.5794      2.00000
    413       1.5920      2.00000
    414       1.6034      2.00000
    415       1.6220      2.00000
    416       1.6249      2.00000
    417       1.6482      2.00000
    418       1.6603      2.00000
    419       1.6869      2.00000
    420       1.7028      2.00000
    421       1.7195      2.00000
    422       1.7474      2.00000
    423       1.7635      2.00000
    424       1.7890      2.00000
    425       1.8035      2.00000
    426       1.8233      2.00000
    427       1.8324      2.00000
    428       1.8757      2.00000
    429       1.9342      2.00000
    430       1.9698      2.00000
    431       1.9885      2.00000
    432       2.0457      2.00000
    433       7.2693      0.00000
    434       7.8709      0.00000
    435       8.0208      0.00000
    436       8.0793      0.00000
    437       8.1120      0.00000
    438       8.1545      0.00000
    439       8.2947      0.00000
    440       8.3745      0.00000
    441       8.3913      0.00000
    442       8.4392      0.00000
    443       8.4634      0.00000
    444       8.5083      0.00000
    445       8.5364      0.00000
    446       8.5771      0.00000
    447       8.6310      0.00000
    448       8.6432      0.00000
    449       8.6821      0.00000
    450       8.7099      0.00000
    451       8.7386      0.00000
    452       8.7478      0.00000
    453       8.7575      0.00000
    454       8.7732      0.00000
    455       8.8204      0.00000
    456       8.8378      0.00000
    457       8.8675      0.00000
    458       8.8853      0.00000
    459       8.9137      0.00000
    460       8.9204      0.00000
    461       8.9396      0.00000
    462       8.9511      0.00000
    463       8.9885      0.00000
    464       9.0112      0.00000
    465       9.0344      0.00000
    466       9.0370      0.00000
    467       9.0578      0.00000
    468       9.0858      0.00000
    469       9.1087      0.00000
    470       9.1290      0.00000
    471       9.1409      0.00000
    472       9.1453      0.00000
    473       9.1620      0.00000
    474       9.1888      0.00000
    475       9.1967      0.00000
    476       9.2165      0.00000
    477       9.2325      0.00000
    478       9.2528      0.00000
    479       9.2743      0.00000
    480       9.2869      0.00000
    481       9.2983      0.00000
    482       9.3043      0.00000
    483       9.3254      0.00000
    484       9.3404      0.00000
    485       9.3547      0.00000
    486       9.3680      0.00000
    487       9.3822      0.00000
    488       9.3860      0.00000
    489       9.4028      0.00000
    490       9.4202      0.00000
    491       9.4355      0.00000
    492       9.4452      0.00000
    493       9.4700      0.00000
    494       9.4972      0.00000
    495       9.5044      0.00000
    496       9.5226      0.00000
    497       9.5283      0.00000
    498       9.5523      0.00000
    499       9.5555      0.00000
    500       9.5623      0.00000
    501       9.5748      0.00000
    502       9.5895      0.00000
    503       9.5967      0.00000
    504       9.6177      0.00000
    505       9.6242      0.00000
    506       9.6335      0.00000
    507       9.6378      0.00000
    508       9.6495      0.00000
    509       9.6701      0.00000
    510       9.6914      0.00000
    511       9.6938      0.00000
    512       9.7179      0.00000
    513       9.7257      0.00000
    514       9.7427      0.00000
    515       9.7588      0.00000
    516       9.7768      0.00000
    517       9.8156      0.00000
    518       9.8252      0.00000
    519       9.8421      0.00000
    520       9.8572      0.00000
    521       9.8637      0.00000
    522       9.8829      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4133      2.00000
      2     -36.2889      2.00000
      3     -36.2120      2.00000
      4     -36.1548      2.00000
      5     -36.1488      2.00000
      6     -36.1474      2.00000
      7     -36.0909      2.00000
      8     -35.9541      2.00000
      9     -35.8924      2.00000
     10     -35.8922      2.00000
     11     -35.8587      2.00000
     12     -35.8294      2.00000
     13     -35.7691      2.00000
     14     -35.7602      2.00000
     15     -35.7466      2.00000
     16     -35.7397      2.00000
     17     -35.7278      2.00000
     18     -35.7204      2.00000
     19     -35.6913      2.00000
     20     -35.6841      2.00000
     21     -35.6474      2.00000
     22     -35.5391      2.00000
     23     -35.5387      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5038      2.00000
     27     -35.4949      2.00000
     28     -35.4350      2.00000
     29     -35.4324      2.00000
     30     -35.4215      2.00000
     31     -18.7868      2.00000
     32     -18.6556      2.00000
     33     -18.6155      2.00000
     34     -18.3772      2.00000
     35     -18.3592      2.00000
     36     -18.3308      2.00000
     37     -18.2948      2.00000
     38     -18.2692      2.00000
     39     -18.2392      2.00000
     40     -18.2054      2.00000
     41     -18.1115      2.00000
     42     -18.1016      2.00000
     43     -18.0427      2.00000
     44     -18.0374      2.00000
     45     -18.0170      2.00000
     46     -17.9934      2.00000
     47     -17.9771      2.00000
     48     -17.9085      2.00000
     49     -17.8511      2.00000
     50     -17.6673      2.00000
     51     -17.5792      2.00000
     52     -17.5487      2.00000
     53     -17.5290      2.00000
     54     -17.5220      2.00000
     55     -17.4805      2.00000
     56     -17.4113      2.00000
     57     -17.3899      2.00000
     58     -17.3726      2.00000
     59     -17.3464      2.00000
     60     -17.3282      2.00000
     61     -17.3139      2.00000
     62     -17.3109      2.00000
     63     -17.2862      2.00000
     64     -17.2389      2.00000
     65     -17.2136      2.00000
     66     -17.2119      2.00000
     67     -17.2047      2.00000
     68     -17.1911      2.00000
     69     -17.1735      2.00000
     70     -17.1724      2.00000
     71     -17.1592      2.00000
     72     -17.1378      2.00000
     73     -17.1255      2.00000
     74     -17.1108      2.00000
     75     -17.0870      2.00000
     76     -17.0719      2.00000
     77     -17.0657      2.00000
     78     -17.0423      2.00000
     79     -17.0373      2.00000
     80     -17.0228      2.00000
     81     -17.0159      2.00000
     82     -17.0104      2.00000
     83     -16.9982      2.00000
     84     -16.9828      2.00000
     85     -16.9714      2.00000
     86     -16.9657      2.00000
     87     -16.9552      2.00000
     88     -16.9545      2.00000
     89     -16.9458      2.00000
     90     -16.9282      2.00000
     91     -16.9249      2.00000
     92     -16.9166      2.00000
     93     -16.9056      2.00000
     94     -16.8943      2.00000
     95     -16.8850      2.00000
     96     -16.8660      2.00000
     97     -16.8607      2.00000
     98     -16.8480      2.00000
     99     -16.8348      2.00000
    100     -16.8298      2.00000
    101     -16.8224      2.00000
    102     -16.8047      2.00000
    103     -16.7941      2.00000
    104     -16.7871      2.00000
    105     -16.7812      2.00000
    106     -16.7748      2.00000
    107     -16.7700      2.00000
    108     -16.7632      2.00000
    109     -16.7421      2.00000
    110     -16.7328      2.00000
    111     -16.7274      2.00000
    112     -16.7170      2.00000
    113     -16.7075      2.00000
    114     -16.6987      2.00000
    115     -16.6972      2.00000
    116     -16.6777      2.00000
    117     -16.6753      2.00000
    118     -16.6684      2.00000
    119     -16.6499      2.00000
    120     -16.6393      2.00000
    121     -16.6230      2.00000
    122     -16.6153      2.00000
    123     -16.5959      2.00000
    124     -16.5913      2.00000
    125     -16.5834      2.00000
    126     -16.5700      2.00000
    127     -16.5647      2.00000
    128     -16.5495      2.00000
    129     -16.5448      2.00000
    130     -16.5396      2.00000
    131     -16.5316      2.00000
    132     -16.4823      2.00000
    133     -16.4675      2.00000
    134     -16.4308      2.00000
    135     -16.4279      2.00000
    136     -16.4004      2.00000
    137     -16.3991      2.00000
    138     -16.3634      2.00000
    139     -16.3343      2.00000
    140     -15.8885      2.00000
    141     -15.7419      2.00000
    142     -15.7220      2.00000
    143     -15.6791      2.00000
    144     -15.5892      2.00000
    145     -15.5573      2.00000
    146     -15.5502      2.00000
    147     -15.4727      2.00000
    148     -15.4585      2.00000
    149     -15.4127      2.00000
    150     -15.4080      2.00000
    151     -15.3687      2.00000
    152     -15.3640      2.00000
    153     -15.3437      2.00000
    154     -15.3335      2.00000
    155     -15.3191      2.00000
    156     -15.2928      2.00000
    157     -15.2728      2.00000
    158     -15.2414      2.00000
    159     -15.2180      2.00000
    160     -15.2067      2.00000
    161     -15.2008      2.00000
    162     -15.1949      2.00000
    163     -15.1878      2.00000
    164     -15.1755      2.00000
    165     -15.1717      2.00000
    166     -15.1642      2.00000
    167     -15.1622      2.00000
    168     -15.1337      2.00000
    169     -15.1121      2.00000
    170     -15.0925      2.00000
    171     -15.0834      2.00000
    172     -15.0694      2.00000
    173     -15.0480      2.00000
    174     -15.0424      2.00000
    175     -15.0245      2.00000
    176     -15.0071      2.00000
    177     -14.9974      2.00000
    178     -14.9831      2.00000
    179     -14.9771      2.00000
    180     -14.9575      2.00000
    181     -14.9349      2.00000
    182     -14.9221      2.00000
    183     -14.9127      2.00000
    184     -14.8902      2.00000
    185     -14.8860      2.00000
    186     -14.8648      2.00000
    187     -14.8573      2.00000
    188     -14.8467      2.00000
    189     -14.8280      2.00000
    190     -14.8212      2.00000
    191     -14.7897      2.00000
    192     -14.7660      2.00000
    193     -14.7564      2.00000
    194     -14.7449      2.00000
    195     -14.7247      2.00000
    196     -14.5575      2.00000
    197     -14.5258      2.00000
    198     -14.4515      2.00000
    199      -6.5179      2.00000
    200      -5.4327      2.00000
    201      -5.3274      2.00000
    202      -5.2403      2.00000
    203      -5.0828      2.00000
    204      -5.0795      2.00000
    205      -4.9863      2.00000
    206      -4.9745      2.00000
    207      -4.9662      2.00000
    208      -4.9328      2.00000
    209      -4.8785      2.00000
    210      -4.7993      2.00000
    211      -4.7923      2.00000
    212      -4.7472      2.00000
    213      -4.7059      2.00000
    214      -4.6733      2.00000
    215      -4.6607      2.00000
    216      -4.6006      2.00000
    217      -4.5345      2.00000
    218      -3.6458      2.00000
    219      -3.4326      2.00000
    220      -3.3940      2.00000
    221      -3.2710      2.00000
    222      -3.2387      2.00000
    223      -3.1611      2.00000
    224      -3.1067      2.00000
    225      -3.1020      2.00000
    226      -3.0807      2.00000
    227      -3.0778      2.00000
    228      -3.0127      2.00000
    229      -2.9946      2.00000
    230      -2.9785      2.00000
    231      -2.9566      2.00000
    232      -2.9231      2.00000
    233      -2.9161      2.00000
    234      -2.9029      2.00000
    235      -2.8672      2.00000
    236      -2.8271      2.00000
    237      -2.8136      2.00000
    238      -2.7814      2.00000
    239      -2.7610      2.00000
    240      -2.7458      2.00000
    241      -2.7438      2.00000
    242      -2.7208      2.00000
    243      -2.7132      2.00000
    244      -2.7060      2.00000
    245      -2.6938      2.00000
    246      -2.6687      2.00000
    247      -2.6608      2.00000
    248      -2.6303      2.00000
    249      -2.6136      2.00000
    250      -2.5919      2.00000
    251      -2.5816      2.00000
    252      -2.5625      2.00000
    253      -2.5557      2.00000
    254      -2.5509      2.00000
    255      -2.5117      2.00000
    256      -2.4878      2.00000
    257      -2.4777      2.00000
    258      -2.4401      2.00000
    259      -2.4164      2.00000
    260      -2.3995      2.00000
    261      -2.3853      2.00000
    262      -2.3750      2.00000
    263      -2.3387      2.00000
    264      -2.3370      2.00000
    265      -2.2978      2.00000
    266      -2.2836      2.00000
    267      -2.2522      2.00000
    268      -2.2208      2.00000
    269      -2.2029      2.00000
    270      -2.1831      2.00000
    271      -2.1810      2.00000
    272      -2.1471      2.00000
    273      -2.1185      2.00000
    274      -2.0794      2.00000
    275      -2.0175      2.00000
    276      -1.9488      2.00000
    277      -1.6224      2.00000
    278      -1.5090      2.00000
    279      -1.2284      2.00000
    280      -1.1323      2.00000
    281      -1.0921      2.00000
    282      -1.0366      2.00000
    283      -0.9776      2.00000
    284      -0.9652      2.00000
    285      -0.9543      2.00000
    286      -0.9092      2.00000
    287      -0.8701      2.00000
    288      -0.8242      2.00000
    289      -0.8020      2.00000
    290      -0.7888      2.00000
    291      -0.7655      2.00000
    292      -0.7597      2.00000
    293      -0.7220      2.00000
    294      -0.7128      2.00000
    295      -0.6929      2.00000
    296      -0.6812      2.00000
    297      -0.6741      2.00000
    298      -0.6494      2.00000
    299      -0.6293      2.00000
    300      -0.6246      2.00000
    301      -0.6102      2.00000
    302      -0.5562      2.00000
    303      -0.5514      2.00000
    304      -0.5336      2.00000
    305      -0.5200      2.00000
    306      -0.4908      2.00000
    307      -0.4699      2.00000
    308      -0.4591      2.00000
    309      -0.4489      2.00000
    310      -0.4247      2.00000
    311      -0.3827      2.00000
    312      -0.3804      2.00000
    313      -0.3771      2.00000
    314      -0.3601      2.00000
    315      -0.3488      2.00000
    316      -0.3224      2.00000
    317      -0.3110      2.00000
    318      -0.2969      2.00000
    319      -0.2872      2.00000
    320      -0.2763      2.00000
    321      -0.2653      2.00000
    322      -0.2514      2.00000
    323      -0.2404      2.00000
    324      -0.2259      2.00000
    325      -0.2162      2.00000
    326      -0.2078      2.00000
    327      -0.1781      2.00000
    328      -0.1646      2.00000
    329      -0.1398      2.00000
    330      -0.1297      2.00000
    331      -0.1229      2.00000
    332      -0.1109      2.00000
    333      -0.0864      2.00000
    334      -0.0628      2.00000
    335      -0.0612      2.00000
    336      -0.0121      2.00000
    337       0.0047      2.00000
    338       0.0100      2.00000
    339       0.0264      2.00000
    340       0.0486      2.00000
    341       0.0737      2.00000
    342       0.0812      2.00000
    343       0.0861      2.00000
    344       0.1168      2.00000
    345       0.1582      2.00000
    346       0.1673      2.00000
    347       0.1996      2.00000
    348       0.2120      2.00000
    349       0.2192      2.00000
    350       0.2394      2.00000
    351       0.2531      2.00000
    352       0.2794      2.00000
    353       0.3000      2.00000
    354       0.3351      2.00000
    355       0.3462      2.00000
    356       0.3848      2.00000
    357       0.4054      2.00000
    358       0.4219      2.00000
    359       0.4556      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5276      2.00000
    363       0.5508      2.00000
    364       0.5574      2.00000
    365       0.6487      2.00000
    366       0.6522      2.00000
    367       0.6806      2.00000
    368       0.7057      2.00000
    369       0.7231      2.00000
    370       0.8102      2.00000
    371       0.8213      2.00000
    372       0.8711      2.00000
    373       0.9121      2.00000
    374       0.9204      2.00000
    375       0.9525      2.00000
    376       0.9973      2.00000
    377       1.0249      2.00000
    378       1.0456      2.00000
    379       1.0562      2.00000
    380       1.0764      2.00000
    381       1.0881      2.00000
    382       1.1067      2.00000
    383       1.1456      2.00000
    384       1.1706      2.00000
    385       1.1952      2.00000
    386       1.2066      2.00000
    387       1.2215      2.00000
    388       1.2402      2.00000
    389       1.2476      2.00000
    390       1.2553      2.00000
    391       1.2721      2.00000
    392       1.2811      2.00000
    393       1.2924      2.00000
    394       1.3256      2.00000
    395       1.3385      2.00000
    396       1.3498      2.00000
    397       1.3748      2.00000
    398       1.3916      2.00000
    399       1.3954      2.00000
    400       1.4056      2.00000
    401       1.4163      2.00000
    402       1.4284      2.00000
    403       1.4333      2.00000
    404       1.4636      2.00000
    405       1.4725      2.00000
    406       1.4810      2.00000
    407       1.5086      2.00000
    408       1.5130      2.00000
    409       1.5203      2.00000
    410       1.5340      2.00000
    411       1.5560      2.00000
    412       1.5765      2.00000
    413       1.5991      2.00000
    414       1.6090      2.00000
    415       1.6177      2.00000
    416       1.6243      2.00000
    417       1.6455      2.00000
    418       1.6675      2.00000
    419       1.6916      2.00000
    420       1.6982      2.00000
    421       1.7163      2.00000
    422       1.7391      2.00000
    423       1.7666      2.00000
    424       1.7807      2.00000
    425       1.8049      2.00000
    426       1.8229      2.00000
    427       1.8401      2.00000
    428       1.8701      2.00000
    429       1.9336      2.00000
    430       1.9685      2.00000
    431       1.9916      2.00000
    432       2.0463      2.00000
    433       7.2253      0.00000
    434       7.9390      0.00000
    435       7.9977      0.00000
    436       8.0499      0.00000
    437       8.1277      0.00000
    438       8.1389      0.00000
    439       8.2778      0.00000
    440       8.3364      0.00000
    441       8.4084      0.00000
    442       8.4685      0.00000
    443       8.4805      0.00000
    444       8.5121      0.00000
    445       8.5627      0.00000
    446       8.5961      0.00000
    447       8.6114      0.00000
    448       8.6372      0.00000
    449       8.6649      0.00000
    450       8.6981      0.00000
    451       8.7165      0.00000
    452       8.7361      0.00000
    453       8.7705      0.00000
    454       8.7947      0.00000
    455       8.8233      0.00000
    456       8.8442      0.00000
    457       8.8520      0.00000
    458       8.8768      0.00000
    459       8.8997      0.00000
    460       8.9399      0.00000
    461       8.9591      0.00000
    462       8.9698      0.00000
    463       8.9960      0.00000
    464       9.0156      0.00000
    465       9.0292      0.00000
    466       9.0449      0.00000
    467       9.0536      0.00000
    468       9.1006      0.00000
    469       9.1169      0.00000
    470       9.1408      0.00000
    471       9.1548      0.00000
    472       9.1649      0.00000
    473       9.1845      0.00000
    474       9.2005      0.00000
    475       9.2147      0.00000
    476       9.2245      0.00000
    477       9.2384      0.00000
    478       9.2426      0.00000
    479       9.2576      0.00000
    480       9.2654      0.00000
    481       9.2931      0.00000
    482       9.3147      0.00000
    483       9.3362      0.00000
    484       9.3442      0.00000
    485       9.3567      0.00000
    486       9.3668      0.00000
    487       9.3770      0.00000
    488       9.3851      0.00000
    489       9.4029      0.00000
    490       9.4095      0.00000
    491       9.4346      0.00000
    492       9.4390      0.00000
    493       9.4638      0.00000
    494       9.4778      0.00000
    495       9.4882      0.00000
    496       9.5211      0.00000
    497       9.5370      0.00000
    498       9.5527      0.00000
    499       9.5655      0.00000
    500       9.5751      0.00000
    501       9.5863      0.00000
    502       9.5986      0.00000
    503       9.6040      0.00000
    504       9.6133      0.00000
    505       9.6249      0.00000
    506       9.6499      0.00000
    507       9.6608      0.00000
    508       9.6621      0.00000
    509       9.6838      0.00000
    510       9.6997      0.00000
    511       9.7076      0.00000
    512       9.7177      0.00000
    513       9.7219      0.00000
    514       9.7396      0.00000
    515       9.7652      0.00000
    516       9.7809      0.00000
    517       9.7930      0.00000
    518       9.8070      0.00000
    519       9.8256      0.00000
    520       9.8515      0.00000
    521       9.8643      0.00000
    522       9.8747      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.018  18.308  -0.030   0.082   0.056   0.038  -0.104  -0.071
  0.023  -0.030  -8.510   0.025   0.021  10.229  -0.034  -0.028
 -0.065   0.082   0.025  -8.586  -0.054  -0.034  10.330   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.029   0.038  10.229  -0.034  -0.028 -12.143   0.046   0.037
  0.082  -0.104  -0.034  10.330   0.072   0.046 -12.279  -0.096
  0.055  -0.071  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.083   0.230   0.157  -0.021   0.060   0.041
 -0.088  -0.083   2.212  -0.036  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.036   2.377   0.113  -0.036   0.376   0.081
  0.168   0.157  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.02: real time    0.03
    FORNL :  cpu time    0.44: real time    0.44
    STRESS:  cpu time    1.31: real time    1.32
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16954.35321-16749.56650-15825.48332     3.17989     2.59995   -52.71269
  Hartree  5564.98822  5667.41063  6097.66737     3.22992     2.72011   -27.19744
  E(xc)   -4054.10501 -4053.41446 -4049.05603     0.14198    -0.24225    -0.10128
  Local   -1891.73244 -2182.90470 -3462.34650    -2.94988   -10.13573    75.05054
  n-local -2183.87274 -2182.83396 -2200.14106     0.05828     1.15345    -0.92333
  augment  1164.29757  1163.48046  1164.36848    -0.25474     0.12452     0.47745
  Kinetic 15142.49049 15124.20049 15062.20195    -5.55997     2.33999     5.35758
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.38364   -49.72456   -48.88563    -2.15452    -1.43997    -0.04918
  in kB     -47.31306   -48.62431   -47.80394    -2.10685    -1.40811    -0.04809
  external pressure =      -47.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.364E+01 0.999E+02   -.114E+03 0.593E+01 -.126E+03   0.179E+02 -.957E+01 0.265E+02   -.100E-02 -.103E-02 0.145E-03
   0.979E+02 0.563E+01 0.985E+02   -.118E+03 0.288E+01 -.125E+03   0.197E+02 -.852E+01 0.267E+02   0.357E-03 0.559E-03 -.606E-04
   0.107E+03 0.696E+01 0.917E+02   -.125E+03 0.343E+01 -.117E+03   0.179E+02 -.104E+02 0.253E+02   0.218E-05 0.104E-02 -.228E-03
   -.892E+02 0.343E+01 -.990E+02   0.106E+03 -.146E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   -.139E-03 -.304E-04 0.923E-04
   -.112E+03 0.334E+01 -.105E+03   0.131E+03 -.122E+02 0.132E+03   -.193E+02 0.890E+01 -.272E+02   -.460E-03 -.380E-03 0.650E-03
   -.906E+02 -.239E+00 -.996E+02   0.108E+03 -.105E+02 0.127E+03   -.173E+02 0.107E+02 -.273E+02   -.207E-04 -.656E-03 -.250E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.993E+00 0.200E+02 0.265E+02   -.450E-04 -.374E-03 0.159E-04
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.961E+02 -.127E+03   -.291E+01 0.204E+02 0.273E+02   -.732E-03 0.534E-03 -.300E-03
   -.659E+02 0.892E+02 0.847E+02   0.668E+02 -.109E+03 -.110E+03   -.927E+00 0.201E+02 0.250E+02   0.131E-02 -.194E-03 -.294E-04
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.987E+00 -.196E+02 -.266E+02   -.281E-03 0.175E-03 0.187E-04
   0.677E+02 -.891E+02 -.102E+03   -.713E+02 0.110E+03 0.129E+03   0.360E+01 -.207E+02 -.274E+02   -.941E-04 0.154E-03 0.352E-03
   0.452E+02 -.740E+02 -.101E+03   -.450E+02 0.937E+02 0.128E+03   -.236E+00 -.197E+02 -.275E+02   -.613E-03 -.518E-03 -.449E-03
   -.415E+02 -.822E+02 0.102E+03   0.582E+02 0.918E+02 -.129E+03   -.167E+02 -.962E+01 0.270E+02   -.207E-03 -.129E-02 -.400E-03
   -.367E+02 -.832E+02 0.998E+02   0.533E+02 0.927E+02 -.128E+03   -.167E+02 -.952E+01 0.279E+02   0.978E-04 0.906E-03 0.199E-03
   -.440E+02 -.909E+02 0.105E+03   0.604E+02 0.985E+02 -.132E+03   -.164E+02 -.764E+01 0.268E+02   -.156E-03 -.771E-03 -.584E-03
   0.419E+02 0.705E+02 -.103E+03   -.590E+02 -.781E+02 0.130E+03   0.171E+02 0.763E+01 -.270E+02   0.101E-03 -.204E-03 0.257E-03
   0.562E+02 0.710E+02 -.958E+02   -.738E+02 -.768E+02 0.125E+03   0.176E+02 0.581E+01 -.293E+02   0.178E-02 0.244E-02 0.187E-02
   0.411E+02 0.750E+02 -.101E+03   -.583E+02 -.831E+02 0.129E+03   0.172E+02 0.811E+01 -.280E+02   0.791E-04 0.696E-03 0.171E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.365E+01 -.128E+03   -.171E+02 0.929E+01 0.274E+02   -.305E-03 -.404E-03 -.177E-03
   -.998E+02 -.199E+01 0.100E+03   0.116E+03 -.746E+01 -.129E+03   -.161E+02 0.945E+01 0.288E+02   0.241E-03 0.607E-03 0.205E-05
   -.909E+02 -.228E+01 0.104E+03   0.107E+03 -.732E+01 -.130E+03   -.166E+02 0.960E+01 0.267E+02   -.998E-03 -.468E-03 -.123E-03
   0.853E+02 0.108E+01 -.102E+03   -.101E+03 0.947E+01 0.130E+03   0.158E+02 -.105E+02 -.274E+02   -.173E-03 -.650E-03 -.959E-04
   0.916E+02 0.190E+01 -.921E+02   -.107E+03 0.870E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.135E-03 0.476E-03 -.450E-03
   0.843E+02 0.748E+01 -.102E+03   -.100E+03 0.229E+01 0.130E+03   0.160E+02 -.977E+01 -.283E+02   0.448E-03 0.235E-03 0.259E-05
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.978E+02 -.127E+03   0.138E+00 -.199E+02 0.272E+02   -.441E-03 -.145E-03 -.182E-03
   0.582E+02 -.838E+02 0.998E+02   -.583E+02 0.103E+03 -.128E+03   0.959E-01 -.196E+02 0.283E+02   0.125E-03 0.132E-03 -.207E-03
   0.502E+02 -.792E+02 0.103E+03   -.499E+02 0.988E+02 -.129E+03   -.358E+00 -.196E+02 0.264E+02   0.826E-03 -.371E-03 -.165E-03
   -.444E+02 0.754E+02 -.101E+03   0.429E+02 -.948E+02 0.128E+03   0.153E+01 0.194E+02 -.272E+02   -.427E-03 -.305E-03 0.822E-05
   -.538E+02 0.816E+02 -.835E+02   0.511E+02 -.101E+03 0.109E+03   0.273E+01 0.197E+02 -.253E+02   0.673E-04 0.116E-03 -.426E-03
   -.507E+02 0.778E+02 -.991E+02   0.498E+02 -.979E+02 0.127E+03   0.878E+00 0.200E+02 -.279E+02   -.650E-04 -.273E-03 0.280E-04
   0.433E+02 0.842E+02 0.996E+02   -.603E+02 -.959E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   -.148E-03 0.268E-03 0.108E-03
   0.542E+02 0.660E+02 0.111E+03   -.695E+02 -.758E+02 -.136E+03   0.154E+02 0.983E+01 0.258E+02   0.212E-03 -.124E-03 0.110E-02
   0.480E+02 0.825E+02 0.975E+02   -.654E+02 -.934E+02 -.123E+03   0.174E+02 0.109E+02 0.256E+02   0.196E-03 -.218E-02 0.733E-03
   -.450E+02 -.768E+02 -.101E+03   0.626E+02 0.864E+02 0.127E+03   -.176E+02 -.957E+01 -.268E+02   -.178E-03 -.313E-03 -.346E-03
   -.504E+02 -.807E+02 -.103E+03   0.684E+02 0.897E+02 0.129E+03   -.181E+02 -.897E+01 -.256E+02   0.169E-03 0.731E-03 -.443E-03
   -.432E+02 -.860E+02 -.982E+02   0.608E+02 0.984E+02 0.125E+03   -.175E+02 -.124E+02 -.271E+02   0.132E-03 0.256E-02 -.857E-03
   -.635E+02 -.240E+02 -.259E+01   0.893E+02 0.432E+02 0.308E+01   -.258E+02 -.192E+02 -.494E+00   -.270E-03 -.286E-03 -.161E-05
   -.736E+02 -.262E+02 -.132E+02   0.996E+02 0.450E+02 0.148E+02   -.260E+02 -.188E+02 -.160E+01   0.290E-03 -.186E-03 -.306E-03
   -.618E+02 -.250E+02 -.142E+01   0.878E+02 0.442E+02 0.215E+01   -.259E+02 -.192E+02 -.735E+00   0.254E-03 -.606E-04 0.608E-03
   0.621E+02 0.240E+02 0.249E+01   -.878E+02 -.430E+02 -.309E+01   0.258E+02 0.190E+02 0.600E+00   0.882E-05 -.947E-04 0.151E-03
   0.745E+02 0.179E+02 0.531E+00   -.978E+02 -.399E+02 -.971E+00   0.234E+02 0.221E+02 0.440E+00   0.110E-02 -.968E-03 -.236E-03
   0.660E+02 0.225E+02 0.476E+01   -.917E+02 -.415E+02 -.505E+01   0.258E+02 0.190E+02 0.291E+00   -.142E-03 -.386E-04 -.716E-03
   0.523E+02 -.423E+02 -.192E+01   -.818E+02 0.550E+02 0.210E+01   0.295E+02 -.127E+02 -.179E+00   -.327E-04 -.751E-03 -.290E-03
   0.538E+02 -.367E+02 -.470E+01   -.834E+02 0.501E+02 0.451E+01   0.295E+02 -.134E+02 0.185E+00   0.633E-04 0.456E-03 -.188E-03
   0.508E+02 -.518E+02 -.918E+00   -.801E+02 0.646E+02 0.160E+01   0.293E+02 -.128E+02 -.684E+00   0.119E-03 0.415E-03 0.449E-04
   -.525E+02 0.450E+02 0.849E+00   0.818E+02 -.577E+02 -.109E+01   -.294E+02 0.127E+02 0.236E+00   -.207E-03 -.161E-03 0.146E-03
   -.575E+02 0.254E+02 0.862E+01   0.881E+02 -.372E+02 -.941E+01   -.306E+02 0.118E+02 0.787E+00   0.699E-03 0.881E-03 -.832E-04
   -.528E+02 0.413E+02 0.373E+01   0.822E+02 -.541E+02 -.373E+01   -.294E+02 0.128E+02 0.930E-02   -.101E-03 -.605E-03 0.351E-03
   0.111E+02 0.668E+02 0.449E+01   -.737E+01 -.987E+02 -.490E+01   -.375E+01 0.319E+02 0.411E+00   -.456E-03 -.388E-03 -.219E-03
   0.128E+02 0.709E+02 0.502E+01   -.866E+01 -.103E+03 -.593E+01   -.413E+01 0.318E+02 0.904E+00   -.207E-03 0.621E-04 -.219E-03
   0.946E+01 0.710E+02 0.130E+02   -.589E+01 -.103E+03 -.138E+02   -.357E+01 0.321E+02 0.833E+00   -.192E-03 0.975E-04 -.366E-03
   -.990E+01 -.687E+02 -.669E+01   0.637E+01 0.101E+03 0.731E+01   0.353E+01 -.320E+02 -.622E+00   -.602E-03 -.372E-03 -.114E-03
   0.160E+02 -.548E+02 -.577E+01   -.235E+02 0.859E+02 0.611E+01   0.756E+01 -.312E+02 -.333E+00   0.325E-03 0.636E-03 0.125E-03
   -.117E+02 -.658E+02 -.497E+01   0.808E+01 0.976E+02 0.590E+01   0.365E+01 -.318E+02 -.928E+00   -.214E-04 -.250E-03 0.238E-03
   -.860E+02 0.131E+02 0.691E+01   0.114E+03 0.168E+01 -.816E+01   -.284E+02 -.148E+02 0.125E+01   -.492E-03 -.516E-03 -.658E-03
   -.845E+02 0.923E+01 0.161E+02   0.113E+03 0.600E+01 -.189E+02   -.283E+02 -.152E+02 0.281E+01   0.155E-03 0.150E-03 0.118E-03
   -.879E+02 0.174E+02 0.790E+01   0.117E+03 -.259E+01 -.883E+01   -.286E+02 -.148E+02 0.933E+00   0.420E-03 0.114E-03 0.612E-05
   0.866E+02 -.132E+02 -.425E+01   -.115E+03 -.158E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.148E-03 -.454E-03 0.147E-03
   0.683E+02 0.100E+02 -.215E+02   -.946E+02 -.268E+02 0.239E+02   0.263E+02 0.168E+02 -.246E+01   -.218E-03 0.518E-03 -.694E-03
   0.855E+02 -.123E+02 -.805E+00   -.114E+03 -.244E+01 0.109E+01   0.285E+02 0.147E+02 -.281E+00   -.209E-03 -.156E-03 0.386E-03
   0.314E+02 -.811E+02 0.487E+01   -.584E+02 0.984E+02 -.591E+01   0.270E+02 -.172E+02 0.104E+01   -.268E-03 -.331E-03 -.310E-03
   0.308E+02 -.807E+02 0.660E+01   -.579E+02 0.981E+02 -.881E+01   0.272E+02 -.174E+02 0.221E+01   0.360E-03 0.151E-03 0.190E-03
   0.329E+02 -.865E+02 0.406E+01   -.602E+02 0.104E+03 -.469E+01   0.273E+02 -.174E+02 0.625E+00   0.270E-03 -.374E-04 -.682E-04
   -.329E+02 0.816E+02 -.285E+01   0.600E+02 -.990E+02 0.249E+01   -.271E+02 0.174E+02 0.356E+00   0.358E-04 -.134E-03 0.696E-04
   -.570E+02 0.518E+02 -.146E+01   0.854E+02 -.651E+02 0.244E+01   -.284E+02 0.133E+02 -.986E+00   0.538E-03 0.242E-03 -.404E-03
   -.326E+02 0.804E+02 0.976E+00   0.597E+02 -.976E+02 -.915E+00   -.271E+02 0.173E+02 -.607E-01   -.497E-03 -.194E-03 -.293E-04
   0.546E+02 0.676E+02 -.400E+01   -.560E+02 -.997E+02 0.428E+01   0.141E+01 0.320E+02 -.278E+00   -.133E-03 -.260E-03 0.994E-04
   0.629E+02 0.684E+02 -.781E+01   -.650E+02 -.100E+03 0.779E+01   0.210E+01 0.321E+02 0.125E-01   0.270E-03 0.390E-03 0.296E-04
   0.510E+02 0.635E+02 -.155E+02   -.522E+02 -.954E+02 0.182E+02   0.116E+01 0.319E+02 -.272E+01   0.227E-03 0.182E-03 0.161E-02
   -.524E+02 -.671E+02 0.850E+01   0.537E+02 0.991E+02 -.105E+02   -.134E+01 -.320E+02 0.200E+01   0.267E-04 -.542E-04 0.453E-03
   -.399E+02 -.657E+02 0.294E+02   0.402E+02 0.977E+02 -.356E+02   -.316E+00 -.320E+02 0.626E+01   0.491E-03 0.325E-03 -.114E-02
   -.545E+02 -.685E+02 0.129E+02   0.559E+02 0.101E+03 -.146E+02   -.141E+01 -.321E+02 0.174E+01   -.214E-04 -.638E-03 -.118E-02
   0.888E-02 -.384E-01 0.306E+02   0.167E+00 0.641E+00 -.635E+02   -.177E+00 -.603E+00 0.329E+02   -.303E-03 -.456E-03 -.312E-03
   -.185E+01 0.539E-01 0.195E+02   0.313E+01 0.301E+01 -.525E+02   -.128E+01 -.307E+01 0.331E+02   0.386E-03 0.786E-03 -.736E-03
   0.246E+01 0.241E+01 0.511E+02   -.220E+01 -.145E+01 -.840E+02   -.262E+00 -.958E+00 0.329E+02   0.422E-03 0.449E-03 -.355E-02
   -.340E+00 0.242E+00 0.274E+02   0.635E+00 0.367E+00 -.603E+02   -.295E+00 -.609E+00 0.329E+02   -.247E-04 0.405E-04 -.746E-03
   0.384E+02 0.884E+02 0.324E+01   -.487E+02 -.117E+03 -.257E+02   0.103E+02 0.282E+02 0.224E+02   -.657E-03 0.350E-03 0.541E-02
   0.469E+00 -.276E+00 0.356E+02   -.280E+00 0.111E+01 -.685E+02   -.190E+00 -.833E+00 0.329E+02   -.203E-03 -.442E-03 0.979E-03
   0.107E+03 0.474E+02 0.357E+01   -.105E+03 -.482E+02 -.347E+01   -.193E+01 0.802E+00 -.986E-01   -.658E-04 -.162E-03 -.270E-03
   0.101E+03 0.338E+02 -.293E+02   -.994E+02 -.349E+02 0.278E+02   -.184E+01 0.104E+01 0.145E+01   0.244E-03 0.253E-03 -.217E-03
   0.115E+03 0.551E+02 0.189E+02   -.113E+03 -.558E+02 -.180E+02   -.183E+01 0.686E+00 -.870E+00   -.201E-03 -.139E-03 -.269E-03
   -.108E+03 -.480E+02 -.475E+01   0.106E+03 0.488E+02 0.433E+01   0.200E+01 -.751E+00 0.424E+00   0.765E-04 -.665E-05 0.220E-03
   -.125E+03 -.808E+02 -.825E+01   0.122E+03 0.796E+02 0.812E+01   0.321E+01 0.120E+01 0.132E+00   -.372E-04 0.809E-06 0.177E-03
   -.107E+03 -.447E+02 0.174E+02   0.105E+03 0.455E+02 -.169E+02   0.196E+01 -.819E+00 -.547E+00   -.835E-04 -.292E-03 0.110E-04
   -.958E+02 0.689E+02 0.441E+01   0.955E+02 -.668E+02 -.438E+01   0.326E+00 -.207E+01 -.279E-01   0.268E-04 -.725E-04 -.276E-03
   -.978E+02 0.674E+02 -.141E+02   0.975E+02 -.655E+02 0.132E+02   0.292E+00 -.189E+01 0.851E+00   -.814E-04 0.152E-03 -.289E-03
   -.981E+02 0.760E+02 0.250E+02   0.979E+02 -.739E+02 -.244E+02   0.173E+00 -.204E+01 -.670E+00   0.545E-03 0.614E-04 -.112E-03
   0.924E+02 -.700E+02 -.312E+01   -.921E+02 0.679E+02 0.290E+01   -.302E+00 0.212E+01 0.229E+00   0.231E-04 -.223E-04 0.211E-03
   0.109E+03 -.378E+02 -.203E+01   -.107E+03 0.360E+02 0.229E+01   -.222E+01 0.183E+01 -.256E+00   -.174E-03 0.362E-03 0.215E-03
   0.957E+02 -.692E+02 0.143E+02   -.954E+02 0.671E+02 -.137E+02   -.289E+00 0.213E+01 -.629E+00   0.127E-03 -.212E-04 0.172E-03
   -.116E+02 -.117E+03 0.604E+01   0.100E+02 0.116E+03 -.589E+01   0.162E+01 0.134E+01 -.152E+00   0.285E-04 -.104E-03 -.223E-03
   -.965E+01 -.118E+03 -.146E+02   0.820E+01 0.117E+03 0.140E+02   0.146E+01 0.145E+01 0.567E+00   -.200E-04 0.958E-04 -.173E-03
   -.612E+01 -.118E+03 0.344E+02   0.453E+01 0.116E+03 -.333E+02   0.158E+01 0.122E+01 -.104E+01   -.685E-04 0.426E-03 -.163E-03
   0.128E+02 0.113E+03 -.494E+01   -.111E+02 -.112E+03 0.455E+01   -.164E+01 -.129E+01 0.383E+00   0.176E-04 0.467E-04 0.961E-04
   -.605E+02 0.105E+03 -.701E+01   0.592E+02 -.102E+03 0.681E+01   0.131E+01 -.249E+01 0.198E+00   -.385E-03 0.395E-03 0.300E-03
   0.116E+02 0.117E+03 0.118E+02   -.998E+01 -.116E+03 -.114E+02   -.166E+01 -.127E+01 -.431E+00   -.374E-04 0.142E-04 0.225E-03
   0.701E+01 0.575E+01 -.718E+02   -.681E+01 -.563E+01 0.712E+02   -.205E+00 -.113E+00 0.568E+00   0.135E-04 -.479E-04 0.171E-03
   -.286E+01 -.189E+02 -.289E+02   0.265E+01 0.184E+02 0.299E+02   0.215E+00 0.563E+00 -.100E+01   0.385E-03 -.140E-03 0.850E-04
   0.282E+01 -.225E+01 -.445E+02   -.278E+01 0.218E+01 0.450E+02   -.342E-01 0.756E-01 -.460E+00   -.886E-04 -.686E-04 -.254E-03
   0.343E-01 0.645E+01 0.359E+02   0.789E-01 -.632E+01 -.368E+02   -.113E+00 -.130E+00 0.854E+00   0.739E-04 -.124E-03 0.261E-03
   -.127E+00 -.273E+01 0.630E+02   -.253E+00 0.296E+01 -.622E+02   0.379E+00 -.233E+00 -.805E+00   -.128E-03 0.261E-04 -.366E-04
   -.269E+01 -.154E+00 0.586E+02   0.263E+01 0.167E+00 -.585E+02   0.596E-01 -.121E-01 -.167E+00   -.143E-03 0.234E-03 -.262E-03
   0.317E+01 -.142E+01 -.599E+02   -.310E+01 0.137E+01 0.598E+02   -.652E-01 0.480E-01 0.154E+00   -.757E-04 0.456E-04 -.258E-04
   0.126E+02 -.145E+02 -.607E+02   -.128E+02 0.144E+02 0.600E+02   0.190E+00 0.158E+00 0.700E+00   0.181E-03 -.868E-05 -.195E-03
   0.436E+01 -.548E+01 -.386E+02   -.434E+01 0.544E+01 0.394E+02   -.238E-01 0.409E-01 -.807E+00   0.205E-03 -.349E-03 0.414E-03
   -.295E+01 0.335E+01 0.442E+02   0.291E+01 -.331E+01 -.447E+02   0.325E-01 -.454E-01 0.437E+00   -.619E-04 0.103E-04 0.243E-04
   -.543E+00 0.223E+02 0.338E+02   0.863E+00 -.222E+02 -.346E+02   -.320E+00 -.661E-01 0.856E+00   -.446E-05 -.206E-04 -.440E-03
   -.582E+01 -.105E+01 0.682E+02   0.566E+01 0.104E+01 -.676E+02   0.157E+00 0.130E-01 -.538E+00   -.300E-03 0.226E-03 0.172E-03
   0.980E+01 0.414E+02 0.219E+01   -.108E+02 -.407E+02 -.202E+01   0.102E+01 -.736E+00 -.169E+00   -.277E-03 -.339E-03 -.162E-03
   0.131E+02 0.397E+02 0.438E+01   -.140E+02 -.390E+02 -.455E+01   0.957E+00 -.680E+00 0.165E+00   0.220E-05 0.222E-03 -.117E-03
   0.861E+01 0.454E+02 0.372E+01   -.954E+01 -.447E+02 -.318E+01   0.936E+00 -.765E+00 -.545E+00   0.447E-04 0.171E-03 -.730E-04
   -.807E+01 -.425E+02 -.109E+01   0.905E+01 0.417E+02 0.915E+00   -.979E+00 0.807E+00 0.172E+00   -.170E-03 -.957E-04 0.257E-04
   -.169E+02 -.297E+02 -.663E+01   0.187E+02 0.287E+02 0.644E+01   -.179E+01 0.100E+01 0.194E+00   -.185E-04 0.165E-03 0.388E-04
   -.104E+02 -.405E+02 0.190E+01   0.115E+02 0.397E+02 -.151E+01   -.104E+01 0.802E+00 -.388E+00   -.182E-03 -.214E-03 0.518E-04
   -.408E+02 -.128E+02 0.154E+01   0.407E+02 0.116E+02 -.144E+01   0.143E+00 0.124E+01 -.893E-01   -.149E-03 -.169E-03 -.940E-04
   -.441E+02 -.176E+02 0.201E+01   0.437E+02 0.163E+02 -.251E+01   0.358E+00 0.134E+01 0.499E+00   -.555E-04 0.827E-04 -.142E-03
   -.438E+02 -.122E+02 0.690E+00   0.436E+02 0.112E+02 -.141E+00   0.256E+00 0.102E+01 -.553E+00   0.272E-03 -.106E-03 0.901E-04
   0.397E+02 0.132E+02 -.685E+00   -.395E+02 -.120E+02 0.694E+00   -.181E+00 -.129E+01 -.981E-02   -.158E-03 -.628E-04 0.228E-04
   0.453E+02 -.474E+01 -.140E+01   -.454E+02 0.680E+01 0.154E+01   0.103E+00 -.206E+01 -.133E+00   0.154E-03 -.125E-03 -.803E-04
   0.414E+02 0.131E+02 0.251E+01   -.412E+02 -.118E+02 -.207E+01   -.211E+00 -.135E+01 -.443E+00   -.121E-04 -.163E-03 -.169E-03
   0.311E+02 -.290E+02 -.148E+00   -.299E+02 0.295E+02 0.333E+00   -.112E+01 -.516E+00 -.183E+00   -.807E-04 -.343E-03 -.192E-03
   0.320E+02 -.289E+02 -.561E+01   -.311E+02 0.294E+02 0.527E+01   -.852E+00 -.427E+00 0.336E+00   0.112E-03 0.235E-03 -.933E-04
   0.280E+02 -.351E+02 0.157E+01   -.269E+02 0.357E+02 -.835E+00   -.114E+01 -.565E+00 -.737E+00   0.865E-05 0.374E-03 0.207E-04
   -.303E+02 0.282E+02 0.984E+00   0.291E+02 -.287E+02 -.116E+01   0.117E+01 0.533E+00 0.173E+00   0.114E-04 -.524E-04 0.170E-03
   -.149E+02 0.177E+02 0.138E+02   0.148E+02 -.177E+02 -.115E+02   0.766E-01 0.361E-02 -.225E+01   0.440E-03 0.403E-03 0.393E-03
   -.318E+02 0.273E+02 0.369E+01   0.306E+02 -.278E+02 -.332E+01   0.121E+01 0.454E+00 -.380E+00   0.478E-05 -.365E-03 0.662E-04
   0.513E+00 0.113E+01 -.749E+02   -.583E+00 -.125E+01 0.828E+02   0.699E-01 0.122E+00 -.786E+01   0.739E-05 0.837E-06 0.126E-04
   0.162E+01 -.778E+00 -.768E+02   -.139E+01 0.192E+01 0.848E+02   -.237E+00 -.114E+01 -.803E+01   -.371E-04 -.171E-04 0.673E-04
   0.268E+00 0.120E+01 -.749E+02   -.303E+00 -.138E+01 0.827E+02   0.349E-01 0.176E+00 -.785E+01   -.172E-05 -.128E-04 0.318E-04
   0.270E+00 0.989E+00 -.751E+02   -.309E+00 -.112E+01 0.830E+02   0.378E-01 0.128E+00 -.785E+01   -.462E-05 -.155E-04 -.292E-05
   -.789E+01 -.118E+02 0.226E+02   0.947E+01 0.158E+02 -.251E+02   -.158E+01 -.403E+01 0.254E+01   0.143E-04 0.924E-04 0.227E-03
   0.717E+00 0.216E+01 -.742E+02   -.778E+00 -.245E+01 0.820E+02   0.623E-01 0.282E+00 -.783E+01   0.993E-05 0.169E-04 -.156E-03
   0.260E+01 0.682E+01 -.757E+02   -.292E+01 -.754E+01 0.835E+02   0.317E+00 0.726E+00 -.786E+01   0.107E-04 -.239E-05 -.127E-03
 -----------------------------------------------------------------------------------------------
   -.726E+01 -.149E+02 -.142E+03   -.424E-12 -.128E-12 -.142E-12   0.727E+01 0.148E+02 0.142E+03   0.515E-03 -.184E-03 -.208E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82085      0.68660      0.43249        -0.001687     -0.001461      0.000238
      2.75503      0.65348      7.37214         0.001528      0.001243      0.000401
      2.83143      0.69108     14.24335         0.001749      0.002806     -0.001354
      1.89274      7.52673      6.37910         0.000525     -0.000004      0.000212
      2.09417      7.57850     13.25412        -0.004970     -0.001299     -0.001585
      1.90670      7.53833     20.20581         0.001468     -0.002212      0.002299
      7.56505      2.11358      0.44763        -0.000027     -0.002153     -0.001276
      7.64040      2.09702      7.37876        -0.001800      0.001767      0.000257
      7.51196      2.13357     14.28528         0.001665      0.000916      0.000716
     -2.70651      6.12338      6.36358        -0.000563     -0.000001      0.000311
     -2.90529      6.21459     13.21588         0.000706     -0.001626     -0.002769
     -2.74012      6.12958     20.18721        -0.000607     -0.001819     -0.001667
      3.94086      5.43045      0.40971        -0.000719     -0.002197     -0.000149
      3.93639      5.39295      7.32715        -0.000431     -0.000217      0.000585
      3.91243      5.30725     14.17215         0.000232     -0.001944     -0.001726
      0.83042      2.92459      6.41010         0.000158      0.000224     -0.000626
      0.85071      2.94559     13.42125         0.007236      0.006602     -0.006741
      0.83441      2.91696     20.23772        -0.001547      0.000309      0.004376
      1.91586      7.59677      3.88094        -0.000380     -0.000313     -0.000336
      1.94111      7.55794     10.77035         0.002469      0.001364     -0.000465
      1.89581      7.57736     17.70279        -0.001257      0.000105      0.001355
      2.92817      0.72089      2.93309         0.000902     -0.001093     -0.000950
      3.00305      0.72068      9.87029        -0.001298      0.001216      0.000713
      2.91848      0.67610     16.74603        -0.000043     -0.000432     -0.000381
     -2.73244      6.14956      3.86260        -0.000112     -0.000714      0.000669
     -2.74807      6.16687     10.73902        -0.001134      0.003501     -0.003567
     -2.72881      6.14505     17.68477         0.001088     -0.000958      0.000042
      7.44795      2.15557      2.94568        -0.001170     -0.000587     -0.000248
      7.37202      2.16094      9.86227         0.000124      0.001227     -0.001863
      7.44020      2.14395     16.78322         0.001046     -0.001609      0.001534
      0.82476      2.73771      3.91241        -0.000071     -0.000626     -0.000493
      0.76474      2.43069     10.99298        -0.001720     -0.002602     -0.000508
      0.81294      2.75814     17.74462         0.001035     -0.004772      0.002860
      3.95942      5.43536      2.91246        -0.001344     -0.000918     -0.001451
      3.96912      5.38986      9.83379         0.000774      0.001210      0.000251
      3.96033      5.53081     16.67903         0.002586      0.006937      0.001239
     -0.84650      4.02838      1.70430        -0.000438     -0.001648      0.000310
     -0.81801      3.99869      8.68804         0.001528     -0.000193     -0.000258
     -0.86895      4.02787     15.54383         0.000164      0.000266      0.000430
      5.62451      4.24990      5.10264        -0.000910     -0.001276      0.000004
      5.70696      4.16177     11.98404         0.001757      0.000197     -0.000632
      5.61018      4.24900     18.91740        -0.000864     -0.000814     -0.001713
      1.71102      5.52505      1.67588        -0.002840     -0.000069     -0.000310
      1.71488      5.53758      8.59716         0.001059      0.000542     -0.000055
      1.71021      5.51206     15.47673         0.001429      0.000187     -0.000020
      3.06316      2.74172      5.14248         0.000677     -0.000478      0.000050
      3.05603      2.67024     12.08118         0.003736      0.000284     -0.002351
      3.06330      2.73511     18.95723        -0.001296     -0.000396      0.001363
     -0.86167      6.99204      1.65334        -0.000016     -0.003000     -0.000227
     -0.83530      6.99686      8.55665        -0.001087      0.000361     -0.000273
     -0.87941      6.96167     15.43551         0.000266      0.000393     -0.001292
      5.65615      1.28559      5.16610         0.000083     -0.000607      0.000365
      5.66130      1.24688     12.06793        -0.000293      0.001102      0.000659
      5.64106      1.27097     18.98416         0.001052     -0.000747      0.001585
      5.02740      1.03086      1.60676        -0.000973     -0.001256     -0.001002
      5.01906      1.04698      8.44640        -0.000390      0.000143      0.000510
      5.02903      0.99672     15.42590         0.000508      0.000239      0.000874
     -0.25284      7.25216      5.12182         0.000349     -0.000070      0.000407
     -0.13192      7.18046     12.13315        -0.002228      0.000393     -0.002885
     -0.25287      7.23508     18.95956         0.000122     -0.000112      0.001093
      6.14831      3.83771      1.62575         0.000508     -0.001061     -0.000129
      6.16863      3.84419      8.48331        -0.001133      0.002930      0.000441
      6.12723      3.84710     15.48463         0.001157     -0.000892      0.000400
     -1.36677      4.42821      5.09932        -0.000708      0.000066      0.000179
     -1.35528      4.55838     12.07011         0.000778      0.001755     -0.001885
     -1.37879      4.43127     18.93349         0.001022     -0.001579     -0.000069
      3.15588      3.40395      1.67620        -0.000728     -0.001224      0.000911
      3.10907      3.38460      8.60724         0.000017      0.000076      0.000715
      3.16400      3.39519     15.59136         0.001174      0.002348      0.003957
      1.61701      4.85955      5.04366         0.000076     -0.000599     -0.000257
      1.58505      4.73046     11.82451         0.001153      0.003240     -0.004636
      1.62770      4.86095     18.87303        -0.000260     -0.001281     -0.003110
      0.00139      0.00104      1.90359        -0.001243     -0.001217      0.001001
      4.75717      8.24753      8.79792        -0.000342      0.000340      0.008114
      4.78010      8.28713     15.69473         0.001766      0.001164     -0.012633
     -0.00403     -0.00950      5.36445        -0.000227     -0.000215      0.000647
      9.63714      0.25817     12.11238        -0.001442      0.001083     -0.003805
     -0.00234     -0.00086     19.17316        -0.000662     -0.000788      0.003445
      1.19633      2.06916      1.67281        -0.000509     -0.001659      0.000467
      1.15304      2.04208      8.53560        -0.000173      0.001028     -0.000879
      1.21631      2.06599     15.58366         0.000801      0.002489     -0.000978
      3.57385      6.19379      5.08480        -0.000139     -0.000379     -0.000339
      3.54643      6.07775     11.99945        -0.000181      0.001239      0.000720
      3.58232      6.19501     18.94181        -0.000407     -0.000752     -0.000789
      7.16055     -0.00035      1.66071        -0.001051     -0.000658      0.000150
      7.14307     -0.00686      8.51869         0.000007      0.001143      0.000078
      7.17064     -0.00655     15.53044         0.000637     -0.000379     -0.000395
      2.38360     -0.00015      5.09140        -0.000019     -0.000083     -0.000346
      2.64063     -0.02038     12.03339        -0.000928      0.000593      0.001089
      2.39025     -0.00581     18.96251        -0.000824     -0.000299     -0.000466
     -3.58133      6.20009      1.64739        -0.000194     -0.000909     -0.000257
     -3.58485      6.19413      8.49742        -0.000610      0.001436     -0.000382
      5.97628      6.21058     15.49914         0.001856     -0.000163     -0.000870
     -1.19899      2.06204      5.10262        -0.000317     -0.000217     -0.000184
      7.93169      2.30143     12.05955        -0.000489      0.000967      0.000582
     -1.19683      2.06997     18.98116         0.000256     -0.001210     -0.000025
      0.02222      5.48375      6.82234        -0.000098     -0.000064     -0.000552
      0.05725      5.40262     13.81835         0.002054     -0.000352     -0.000096
      0.01471      5.48319     20.69085        -0.000206     -0.001265     -0.000473
      4.75116      2.81631      6.79053         0.000119     -0.000113     -0.000266
      4.72482      2.78803     13.80797        -0.000738      0.000694      0.000872
      4.76073      2.78458     20.66849        -0.000831      0.000519     -0.000113
      4.79134      2.72854      3.38341        -0.000492     -0.001019     -0.000224
      4.75854      2.70762     10.24887         0.000350      0.000440      0.000529
      4.80173      2.69331     17.26640         0.000717     -0.001925     -0.000052
     -0.01607      5.54976      3.36457        -0.000448     -0.000596      0.000352
     -0.01171      5.60766     10.25663        -0.000152      0.000713     -0.000613
     -0.02354      5.54726     17.23316        -0.000405      0.001373     -0.001131
      3.67446      0.25050      1.65503        -0.002036      0.001476      0.001180
      3.67875      0.25125      8.54747         0.000005      0.001667     -0.003707
      3.67239      0.22340     15.47010         0.001686      0.001897      0.000295
      1.10488      8.02436      5.13373        -0.001226      0.000120      0.000086
      1.19995      7.99708     12.06002         0.002816      0.000119      0.005916
      1.10244      8.01205     18.96966        -0.001540     -0.000158     -0.003568
      7.49966      3.05561      1.68075        -0.001216      0.000937      0.002858
      7.50698      3.05133      8.58902         0.001612     -0.003322     -0.000023
      7.47492      3.06151     15.53656         0.001103      0.000986     -0.003406
     -2.71580      5.21581      5.10282         0.001154      0.000629     -0.001420
     -2.75294      5.26913     12.00244         0.000280     -0.001023      0.007700
     -2.72954      5.21666     18.93525        -0.000561      0.002234     -0.000837
      3.15633      4.96657      1.67033         0.003905     -0.002362      0.001211
      3.14567      4.94747      8.58732        -0.000986      0.003002     -0.001978
      3.15679      4.95429     15.49265        -0.003762     -0.000579     -0.003434
      1.61677      3.29923      5.12033        -0.000950      0.000563      0.000977
      1.60060      3.19796     12.09300        -0.004191      0.001362      0.013682
      1.62049      3.30148     18.95728         0.004274     -0.003227     -0.005666
     -4.78896      8.24685      6.34223        -0.000157      0.000414     -0.001901
      0.12307      0.42039     13.07899        -0.002768     -0.000504      0.013839
     -0.00703     -0.02367     20.15197        -0.000500     -0.002271     -0.000390
     -0.00351     -0.01552      2.88186        -0.001525     -0.002314     -0.000813
      0.41439      1.14108     11.62659        -0.001190     -0.000826      0.008735
      4.77203      8.25207     16.67386         0.001610      0.000057      0.003209
      4.71790      8.15702      9.76872        -0.000135      0.003071     -0.007777
 -----------------------------------------------------------------------------------
    total drift:                                0.005614     -0.010737     -0.001013


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75623377 eV

  energy  without entropy=     -941.75623377  energy(sigma->0) =     -941.75623377
 
 d Force = 0.3298535E-03[ 0.279E-03, 0.381E-03]  d Energy = 0.3275296E-03 0.232E-05
 d Force = 0.8743923E-01[ 0.883E-01, 0.866E-01]  d Ewald  = 0.8743759E-01 0.163E-05


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.06: real time    0.06


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.38364     -2.15452     -0.04918
     -2.15452    -49.72456     -1.43997
     -0.04918     -1.43997    -48.88563
  FORCES: max atom, RMS     0.014374    0.003737
  FORCE total and by dimension    0.043092    0.013839
  Stress total and by dimension   84.951451   49.724560
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.896E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.2933
 eigenvalue spectrum of G is  0.4955  2.0911


--------------------------------------------------------------------------------------------------------


    WAVPRE:  cpu time    0.02: real time    0.03
 FEWALD executed in parallel
    FEWALD:  cpu time    0.00: real time    0.00

 real space projection operators:
  total allocation   :      61482.51 KBytes
  max/ min on nodes  :       5768.88       4783.66

    ORTHCH:  cpu time    0.24: real time    0.24
     LOOP+:  cpu time   11.28: real time   11.33


----------------------------------------- Iteration  133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
     EDDAV:  cpu time    1.69: real time    1.70
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.80: real time    1.81

 eigenvalue-minimisations  :  4824
 total energy-change (2. order) :-0.1462964E-04  (-0.1305238E-03)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738494 magnetization 

 Broyden mixing:
  rms(total) = 0.17476E-02    rms(broyden)= 0.17448E-02
  rms(prec ) = 0.17633E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.94023010
  -Hartree energ DENC   =    -17330.06325459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11129352
  PAW double counting   =    101792.86749370  -101789.08204976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71790189
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75624864 eV

  energy without entropy =     -941.75624864  energy(sigma->0) =     -941.75624864


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.73: real time    0.73
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.04: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    1.14: real time    1.15

 eigenvalue-minimisations  :  4156
 total energy-change (2. order) :-0.3669877E-05  (-0.4594511E-05)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738416 magnetization 

 Broyden mixing:
  rms(total) = 0.55424E-03    rms(broyden)= 0.55284E-03
  rms(prec ) = 0.58535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1170
  1.1170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.94023010
  -Hartree energ DENC   =    -17330.06306700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11126717
  PAW double counting   =    101792.80944177  -101789.02400326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71806137
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75625231 eV

  energy without entropy =     -941.75625231  energy(sigma->0) =     -941.75625231


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.49: real time    0.49
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    CHARGE:  cpu time    0.05: real time    0.05
    MIXING:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.90: real time    0.90

 eigenvalue-minimisations  :  2604
 total energy-change (2. order) : 0.8061470E-06  (-0.1550223E-06)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738373 magnetization 

 Broyden mixing:
  rms(total) = 0.28560E-03    rms(broyden)= 0.28536E-03
  rms(prec ) = 0.30696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5399
  1.0083  2.0715

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.94023010
  -Hartree energ DENC   =    -17330.06310726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11126454
  PAW double counting   =    101792.79210792  -101789.00659471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71809237
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75625150 eV

  energy without entropy =     -941.75625150  energy(sigma->0) =     -941.75625150


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration  133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.05: real time    0.05
    SETDIJ:  cpu time    0.01: real time    0.01
    EDDIAG:  cpu time    0.22: real time    0.22
  RMM-DIIS:  cpu time    0.45: real time    0.45
    ORTHCH:  cpu time    0.08: real time    0.08
       DOS:  cpu time    0.00: real time    0.00
    --------------------------------------------
      LOOP:  cpu time    0.81: real time    0.82

 eigenvalue-minimisations  :  2443
 total energy-change (2. order) : 0.1849548E-06  (-0.9867799E-07)
 number of electron     864.0000033 magnetization 
 augmentation part      122.8738373 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3163.90348387
  Ewald energy   TEWEN  =    -49528.94023010
  -Hartree energ DENC   =    -17330.06323459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      3632.11126135
  PAW double counting   =    101792.76327357  -101788.97763554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -8037.71808649
  atomic energy  EATOM  =     67155.16491661
  ---------------------------------------------------
  free energy    TOTEN  =      -941.75625132 eV

  energy without entropy =     -941.75625132  energy(sigma->0) =     -941.75625132


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.7215  1.1137  0.9587  0.5201
  (the norm of the test charge is              1.0000)
       1 -71.2325       2 -71.5241       3 -71.6085       4 -71.3366       5 -71.8457
       6 -71.2660       7 -71.2323       8 -71.4971       9 -71.6574      10 -71.3199
      11 -71.7942      12 -71.2440      13 -71.2354      14 -71.5235      15 -71.6314
      16 -71.3449      17 -71.8217      18 -71.2723      19 -71.2876      20 -71.8226
      21 -71.3492      22 -71.2055      23 -71.6050      24 -71.4758      25 -71.3008
      26 -71.8220      27 -71.3382      28 -71.2197      29 -71.6593      30 -71.5082
      31 -71.2899      32 -72.2973      33 -71.3578      34 -71.2025      35 -71.6023
      36 -71.4603      37 -71.4501      38 -71.8035      39 -71.7676      40 -71.5440
      41 -72.1153      42 -71.5370      43 -71.4423      44 -71.7514      45 -71.7847
      46 -71.5547      47 -72.0681      48 -71.5394      49 -71.4480      50 -71.7859
      51 -71.7596      52 -71.5323      53 -72.1407      54 -71.5473      55 -71.4260
      56 -71.7469      57 -71.7398      58 -71.5083      59 -72.1691      60 -71.5158
      61 -71.4284      62 -71.7426      63 -71.7419      64 -71.5123      65 -72.1354
      66 -71.5013      67 -71.4236      68 -71.7673      69 -71.7488      70 -71.5231
      71 -72.1464      72 -71.5159      73 -70.8994      74 -71.2917      75 -71.2071
      76 -70.9981      77 -73.8191      78 -70.9679      79 -44.2966      80 -44.7739
      81 -44.5132      82 -44.4146      83 -45.2979      84 -44.4164      85 -44.3098
      86 -44.6005      87 -44.6151      88 -44.4032      89 -45.0129      90 -44.3790
      91 -44.3085      92 -44.5924      93 -44.6229      94 -44.3894      95 -45.1420
      96 -44.3685      97 -44.8464      98 -45.0268      99 -44.6482     100 -44.7034
     101 -45.0306     102 -44.5727     103 -44.6591     104 -45.1018     105 -44.7765
     106 -44.5643     107 -44.9629     108 -44.7410     109 -86.2633     110 -86.5966
     111 -86.5814     112 -86.3530     113 -86.9197     114 -86.3530     115 -86.2682
     116 -86.6100     117 -86.5964     118 -86.3530     119 -86.8891     120 -86.3431
     121 -86.2619     122 -86.5981     123 -86.5929     124 -86.3643     125 -87.0146
     126 -86.3558     127 -35.7357     128 -37.7123     129 -35.6753     130 -35.6253
     131 -36.4025     132 -35.9122     133 -36.1080
 
 
 
 E-fermi :   2.3140     XC(G=0): -10.0019     alpha+bet :-11.5824


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4132      2.00000
      2     -36.2892      2.00000
      3     -36.2116      2.00000
      4     -36.1546      2.00000
      5     -36.1491      2.00000
      6     -36.1476      2.00000
      7     -36.0905      2.00000
      8     -35.9540      2.00000
      9     -35.8927      2.00000
     10     -35.8919      2.00000
     11     -35.8591      2.00000
     12     -35.8290      2.00000
     13     -35.7690      2.00000
     14     -35.7599      2.00000
     15     -35.7469      2.00000
     16     -35.7403      2.00000
     17     -35.7276      2.00000
     18     -35.7199      2.00000
     19     -35.6914      2.00000
     20     -35.6838      2.00000
     21     -35.6483      2.00000
     22     -35.5391      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5041      2.00000
     27     -35.4948      2.00000
     28     -35.4348      2.00000
     29     -35.4325      2.00000
     30     -35.4212      2.00000
     31     -18.7790      2.00000
     32     -18.6420      2.00000
     33     -18.6160      2.00000
     34     -18.3994      2.00000
     35     -18.3506      2.00000
     36     -18.3154      2.00000
     37     -18.3039      2.00000
     38     -18.2837      2.00000
     39     -18.2382      2.00000
     40     -18.2270      2.00000
     41     -18.0912      2.00000
     42     -18.0790      2.00000
     43     -18.0394      2.00000
     44     -18.0359      2.00000
     45     -18.0220      2.00000
     46     -18.0127      2.00000
     47     -17.9637      2.00000
     48     -17.8836      2.00000
     49     -17.8825      2.00000
     50     -17.7008      2.00000
     51     -17.6126      2.00000
     52     -17.5672      2.00000
     53     -17.5319      2.00000
     54     -17.4986      2.00000
     55     -17.4581      2.00000
     56     -17.4348      2.00000
     57     -17.4191      2.00000
     58     -17.3633      2.00000
     59     -17.3539      2.00000
     60     -17.3445      2.00000
     61     -17.2967      2.00000
     62     -17.2876      2.00000
     63     -17.2793      2.00000
     64     -17.2617      2.00000
     65     -17.2296      2.00000
     66     -17.1939      2.00000
     67     -17.1900      2.00000
     68     -17.1799      2.00000
     69     -17.1759      2.00000
     70     -17.1677      2.00000
     71     -17.1521      2.00000
     72     -17.1318      2.00000
     73     -17.1081      2.00000
     74     -17.0984      2.00000
     75     -17.0763      2.00000
     76     -17.0599      2.00000
     77     -17.0571      2.00000
     78     -17.0508      2.00000
     79     -17.0495      2.00000
     80     -17.0344      2.00000
     81     -17.0088      2.00000
     82     -17.0044      2.00000
     83     -17.0001      2.00000
     84     -16.9916      2.00000
     85     -16.9739      2.00000
     86     -16.9683      2.00000
     87     -16.9521      2.00000
     88     -16.9508      2.00000
     89     -16.9434      2.00000
     90     -16.9357      2.00000
     91     -16.9109      2.00000
     92     -16.9024      2.00000
     93     -16.8896      2.00000
     94     -16.8857      2.00000
     95     -16.8819      2.00000
     96     -16.8783      2.00000
     97     -16.8637      2.00000
     98     -16.8478      2.00000
     99     -16.8352      2.00000
    100     -16.8276      2.00000
    101     -16.8240      2.00000
    102     -16.8211      2.00000
    103     -16.8167      2.00000
    104     -16.7883      2.00000
    105     -16.7774      2.00000
    106     -16.7702      2.00000
    107     -16.7621      2.00000
    108     -16.7575      2.00000
    109     -16.7557      2.00000
    110     -16.7306      2.00000
    111     -16.7220      2.00000
    112     -16.7083      2.00000
    113     -16.6925      2.00000
    114     -16.6898      2.00000
    115     -16.6879      2.00000
    116     -16.6775      2.00000
    117     -16.6717      2.00000
    118     -16.6654      2.00000
    119     -16.6628      2.00000
    120     -16.6528      2.00000
    121     -16.6356      2.00000
    122     -16.6316      2.00000
    123     -16.5998      2.00000
    124     -16.5958      2.00000
    125     -16.5733      2.00000
    126     -16.5644      2.00000
    127     -16.5561      2.00000
    128     -16.5524      2.00000
    129     -16.5491      2.00000
    130     -16.5406      2.00000
    131     -16.5372      2.00000
    132     -16.4623      2.00000
    133     -16.4578      2.00000
    134     -16.4426      2.00000
    135     -16.4312      2.00000
    136     -16.4250      2.00000
    137     -16.3970      2.00000
    138     -16.3420      2.00000
    139     -16.3412      2.00000
    140     -15.8824      2.00000
    141     -15.7405      2.00000
    142     -15.7370      2.00000
    143     -15.7141      2.00000
    144     -15.5883      2.00000
    145     -15.5717      2.00000
    146     -15.5274      2.00000
    147     -15.4657      2.00000
    148     -15.4366      2.00000
    149     -15.4072      2.00000
    150     -15.3869      2.00000
    151     -15.3756      2.00000
    152     -15.3697      2.00000
    153     -15.3673      2.00000
    154     -15.3494      2.00000
    155     -15.3056      2.00000
    156     -15.2743      2.00000
    157     -15.2695      2.00000
    158     -15.2275      2.00000
    159     -15.2169      2.00000
    160     -15.2108      2.00000
    161     -15.2019      2.00000
    162     -15.1924      2.00000
    163     -15.1826      2.00000
    164     -15.1761      2.00000
    165     -15.1563      2.00000
    166     -15.1529      2.00000
    167     -15.1447      2.00000
    168     -15.1323      2.00000
    169     -15.1269      2.00000
    170     -15.0936      2.00000
    171     -15.0841      2.00000
    172     -15.0696      2.00000
    173     -15.0574      2.00000
    174     -15.0572      2.00000
    175     -15.0259      2.00000
    176     -14.9792      2.00000
    177     -14.9714      2.00000
    178     -14.9688      2.00000
    179     -14.9584      2.00000
    180     -14.9529      2.00000
    181     -14.9480      2.00000
    182     -14.9348      2.00000
    183     -14.9321      2.00000
    184     -14.9254      2.00000
    185     -14.8913      2.00000
    186     -14.8540      2.00000
    187     -14.8485      2.00000
    188     -14.8394      2.00000
    189     -14.8357      2.00000
    190     -14.8340      2.00000
    191     -14.8130      2.00000
    192     -14.7561      2.00000
    193     -14.7549      2.00000
    194     -14.7525      2.00000
    195     -14.7427      2.00000
    196     -14.5698      2.00000
    197     -14.5375      2.00000
    198     -14.4481      2.00000
    199      -6.5163      2.00000
    200      -5.5315      2.00000
    201      -5.2601      2.00000
    202      -5.2248      2.00000
    203      -5.1548      2.00000
    204      -5.1233      2.00000
    205      -4.9767      2.00000
    206      -4.9554      2.00000
    207      -4.9399      2.00000
    208      -4.9247      2.00000
    209      -4.9161      2.00000
    210      -4.8149      2.00000
    211      -4.7346      2.00000
    212      -4.7291      2.00000
    213      -4.6806      2.00000
    214      -4.6721      2.00000
    215      -4.6426      2.00000
    216      -4.5871      2.00000
    217      -4.5858      2.00000
    218      -3.5653      2.00000
    219      -3.3829      2.00000
    220      -3.3314      2.00000
    221      -3.2329      2.00000
    222      -3.1828      2.00000
    223      -3.0901      2.00000
    224      -3.0873      2.00000
    225      -3.0659      2.00000
    226      -3.0447      2.00000
    227      -3.0249      2.00000
    228      -3.0158      2.00000
    229      -2.9814      2.00000
    230      -2.9319      2.00000
    231      -2.9197      2.00000
    232      -2.8916      2.00000
    233      -2.8748      2.00000
    234      -2.8410      2.00000
    235      -2.8303      2.00000
    236      -2.8290      2.00000
    237      -2.8135      2.00000
    238      -2.8102      2.00000
    239      -2.7908      2.00000
    240      -2.7632      2.00000
    241      -2.7478      2.00000
    242      -2.7448      2.00000
    243      -2.7237      2.00000
    244      -2.7128      2.00000
    245      -2.6634      2.00000
    246      -2.6614      2.00000
    247      -2.6412      2.00000
    248      -2.6328      2.00000
    249      -2.6213      2.00000
    250      -2.6143      2.00000
    251      -2.5990      2.00000
    252      -2.5586      2.00000
    253      -2.5504      2.00000
    254      -2.5301      2.00000
    255      -2.5281      2.00000
    256      -2.5199      2.00000
    257      -2.4713      2.00000
    258      -2.4585      2.00000
    259      -2.4404      2.00000
    260      -2.4373      2.00000
    261      -2.3597      2.00000
    262      -2.3563      2.00000
    263      -2.3486      2.00000
    264      -2.3410      2.00000
    265      -2.3327      2.00000
    266      -2.3196      2.00000
    267      -2.2958      2.00000
    268      -2.2938      2.00000
    269      -2.2893      2.00000
    270      -2.2141      2.00000
    271      -2.1921      2.00000
    272      -2.1907      2.00000
    273      -2.1655      2.00000
    274      -2.1644      2.00000
    275      -2.0882      2.00000
    276      -1.9462      2.00000
    277      -1.6288      2.00000
    278      -1.4463      2.00000
    279      -1.3571      2.00000
    280      -1.2849      2.00000
    281      -1.1421      2.00000
    282      -1.0517      2.00000
    283      -1.0432      2.00000
    284      -0.9990      2.00000
    285      -0.9464      2.00000
    286      -0.8992      2.00000
    287      -0.8961      2.00000
    288      -0.8652      2.00000
    289      -0.8408      2.00000
    290      -0.8255      2.00000
    291      -0.8002      2.00000
    292      -0.7472      2.00000
    293      -0.7255      2.00000
    294      -0.7112      2.00000
    295      -0.7013      2.00000
    296      -0.6765      2.00000
    297      -0.6318      2.00000
    298      -0.6190      2.00000
    299      -0.6070      2.00000
    300      -0.6011      2.00000
    301      -0.5777      2.00000
    302      -0.5736      2.00000
    303      -0.5376      2.00000
    304      -0.5245      2.00000
    305      -0.5180      2.00000
    306      -0.5156      2.00000
    307      -0.4560      2.00000
    308      -0.4452      2.00000
    309      -0.4315      2.00000
    310      -0.4202      2.00000
    311      -0.4060      2.00000
    312      -0.4020      2.00000
    313      -0.3932      2.00000
    314      -0.3821      2.00000
    315      -0.3787      2.00000
    316      -0.3555      2.00000
    317      -0.3064      2.00000
    318      -0.2949      2.00000
    319      -0.2793      2.00000
    320      -0.2759      2.00000
    321      -0.2512      2.00000
    322      -0.2453      2.00000
    323      -0.2377      2.00000
    324      -0.2345      2.00000
    325      -0.1813      2.00000
    326      -0.1779      2.00000
    327      -0.1722      2.00000
    328      -0.1276      2.00000
    329      -0.1194      2.00000
    330      -0.1141      2.00000
    331      -0.1066      2.00000
    332      -0.1014      2.00000
    333      -0.0902      2.00000
    334      -0.0828      2.00000
    335      -0.0351      2.00000
    336      -0.0138      2.00000
    337      -0.0038      2.00000
    338       0.0089      2.00000
    339       0.0952      2.00000
    340       0.1043      2.00000
    341       0.1111      2.00000
    342       0.1258      2.00000
    343       0.1395      2.00000
    344       0.1570      2.00000
    345       0.1959      2.00000
    346       0.1988      2.00000
    347       0.2137      2.00000
    348       0.2224      2.00000
    349       0.2486      2.00000
    350       0.2561      2.00000
    351       0.2658      2.00000
    352       0.2918      2.00000
    353       0.2981      2.00000
    354       0.3171      2.00000
    355       0.3685      2.00000
    356       0.3763      2.00000
    357       0.3966      2.00000
    358       0.4017      2.00000
    359       0.4153      2.00000
    360       0.4286      2.00000
    361       0.4441      2.00000
    362       0.4466      2.00000
    363       0.5160      2.00000
    364       0.5178      2.00000
    365       0.5711      2.00000
    366       0.6484      2.00000
    367       0.6512      2.00000
    368       0.7311      2.00000
    369       0.7768      2.00000
    370       0.8183      2.00000
    371       0.8428      2.00000
    372       0.8810      2.00000
    373       0.8895      2.00000
    374       0.9082      2.00000
    375       0.9548      2.00000
    376       0.9846      2.00000
    377       0.9873      2.00000
    378       1.0066      2.00000
    379       1.0328      2.00000
    380       1.0717      2.00000
    381       1.0947      2.00000
    382       1.1179      2.00000
    383       1.1346      2.00000
    384       1.1385      2.00000
    385       1.1569      2.00000
    386       1.1634      2.00000
    387       1.2172      2.00000
    388       1.2230      2.00000
    389       1.2336      2.00000
    390       1.2422      2.00000
    391       1.2593      2.00000
    392       1.2680      2.00000
    393       1.2768      2.00000
    394       1.2816      2.00000
    395       1.3277      2.00000
    396       1.3372      2.00000
    397       1.3764      2.00000
    398       1.3920      2.00000
    399       1.4233      2.00000
    400       1.4384      2.00000
    401       1.4473      2.00000
    402       1.4573      2.00000
    403       1.4629      2.00000
    404       1.4679      2.00000
    405       1.4790      2.00000
    406       1.4978      2.00000
    407       1.5062      2.00000
    408       1.5379      2.00000
    409       1.5506      2.00000
    410       1.5571      2.00000
    411       1.5753      2.00000
    412       1.5816      2.00000
    413       1.6012      2.00000
    414       1.6096      2.00000
    415       1.6491      2.00000
    416       1.6505      2.00000
    417       1.6643      2.00000
    418       1.6904      2.00000
    419       1.7150      2.00000
    420       1.7439      2.00000
    421       1.7515      2.00000
    422       1.7862      2.00000
    423       1.8075      2.00000
    424       1.8105      2.00000
    425       1.8350      2.00000
    426       1.8790      2.00000
    427       1.9104      2.00000
    428       1.9164      2.00000
    429       1.9243      2.00000
    430       1.9908      2.00000
    431       1.9924      2.00000
    432       2.0133      2.00000
    433       6.8308      0.00000
    434       7.6310      0.00000
    435       7.7275      0.00000
    436       8.0609      0.00000
    437       8.1490      0.00000
    438       8.2005      0.00000
    439       8.2282      0.00000
    440       8.4029      0.00000
    441       8.4526      0.00000
    442       8.4985      0.00000
    443       8.5235      0.00000
    444       8.5589      0.00000
    445       8.5681      0.00000
    446       8.5757      0.00000
    447       8.6108      0.00000
    448       8.6615      0.00000
    449       8.6747      0.00000
    450       8.7013      0.00000
    451       8.7122      0.00000
    452       8.7512      0.00000
    453       8.7665      0.00000
    454       8.7708      0.00000
    455       8.8340      0.00000
    456       8.8443      0.00000
    457       8.8595      0.00000
    458       8.8615      0.00000
    459       8.9029      0.00000
    460       8.9293      0.00000
    461       8.9382      0.00000
    462       8.9499      0.00000
    463       8.9616      0.00000
    464       8.9766      0.00000
    465       8.9891      0.00000
    466       8.9976      0.00000
    467       9.0428      0.00000
    468       9.0766      0.00000
    469       9.1160      0.00000
    470       9.1249      0.00000
    471       9.1401      0.00000
    472       9.1683      0.00000
    473       9.1798      0.00000
    474       9.2047      0.00000
    475       9.2196      0.00000
    476       9.2360      0.00000
    477       9.2677      0.00000
    478       9.2727      0.00000
    479       9.2902      0.00000
    480       9.3102      0.00000
    481       9.3136      0.00000
    482       9.3217      0.00000
    483       9.3304      0.00000
    484       9.3515      0.00000
    485       9.3642      0.00000
    486       9.3897      0.00000
    487       9.4010      0.00000
    488       9.4214      0.00000
    489       9.4459      0.00000
    490       9.4547      0.00000
    491       9.4624      0.00000
    492       9.4790      0.00000
    493       9.4879      0.00000
    494       9.4998      0.00000
    495       9.5131      0.00000
    496       9.5217      0.00000
    497       9.5350      0.00000
    498       9.5518      0.00000
    499       9.5825      0.00000
    500       9.5894      0.00000
    501       9.6014      0.00000
    502       9.6260      0.00000
    503       9.6291      0.00000
    504       9.6546      0.00000
    505       9.6673      0.00000
    506       9.6776      0.00000
    507       9.6844      0.00000
    508       9.6972      0.00000
    509       9.7093      0.00000
    510       9.7271      0.00000
    511       9.7386      0.00000
    512       9.7492      0.00000
    513       9.7628      0.00000
    514       9.7816      0.00000
    515       9.8010      0.00000
    516       9.8072      0.00000
    517       9.8178      0.00000
    518       9.8371      0.00000
    519       9.8557      0.00000
    520       9.8610      0.00000
    521       9.8795      0.00000
    522       9.8879      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -36.4132      2.00000
      2     -36.2892      2.00000
      3     -36.2116      2.00000
      4     -36.1546      2.00000
      5     -36.1491      2.00000
      6     -36.1476      2.00000
      7     -36.0905      2.00000
      8     -35.9540      2.00000
      9     -35.8927      2.00000
     10     -35.8919      2.00000
     11     -35.8591      2.00000
     12     -35.8290      2.00000
     13     -35.7690      2.00000
     14     -35.7599      2.00000
     15     -35.7469      2.00000
     16     -35.7403      2.00000
     17     -35.7276      2.00000
     18     -35.7199      2.00000
     19     -35.6914      2.00000
     20     -35.6838      2.00000
     21     -35.6483      2.00000
     22     -35.5392      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5042      2.00000
     27     -35.4947      2.00000
     28     -35.4348      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.8032      2.00000
     32     -18.6932      2.00000
     33     -18.5619      2.00000
     34     -18.3712      2.00000
     35     -18.3533      2.00000
     36     -18.3211      2.00000
     37     -18.3144      2.00000
     38     -18.2545      2.00000
     39     -18.2367      2.00000
     40     -18.1966      2.00000
     41     -18.1111      2.00000
     42     -18.1051      2.00000
     43     -18.0437      2.00000
     44     -18.0312      2.00000
     45     -18.0093      2.00000
     46     -17.9922      2.00000
     47     -17.9821      2.00000
     48     -17.9136      2.00000
     49     -17.8499      2.00000
     50     -17.6748      2.00000
     51     -17.6415      2.00000
     52     -17.5381      2.00000
     53     -17.5247      2.00000
     54     -17.5051      2.00000
     55     -17.4766      2.00000
     56     -17.4513      2.00000
     57     -17.3911      2.00000
     58     -17.3692      2.00000
     59     -17.3352      2.00000
     60     -17.3254      2.00000
     61     -17.3143      2.00000
     62     -17.3023      2.00000
     63     -17.2873      2.00000
     64     -17.2290      2.00000
     65     -17.2141      2.00000
     66     -17.2052      2.00000
     67     -17.2003      2.00000
     68     -17.1836      2.00000
     69     -17.1784      2.00000
     70     -17.1669      2.00000
     71     -17.1515      2.00000
     72     -17.1459      2.00000
     73     -17.1215      2.00000
     74     -17.1098      2.00000
     75     -17.0821      2.00000
     76     -17.0700      2.00000
     77     -17.0650      2.00000
     78     -17.0407      2.00000
     79     -17.0406      2.00000
     80     -17.0222      2.00000
     81     -17.0171      2.00000
     82     -17.0103      2.00000
     83     -16.9970      2.00000
     84     -16.9905      2.00000
     85     -16.9808      2.00000
     86     -16.9673      2.00000
     87     -16.9632      2.00000
     88     -16.9577      2.00000
     89     -16.9459      2.00000
     90     -16.9295      2.00000
     91     -16.9212      2.00000
     92     -16.9155      2.00000
     93     -16.9000      2.00000
     94     -16.8928      2.00000
     95     -16.8825      2.00000
     96     -16.8611      2.00000
     97     -16.8568      2.00000
     98     -16.8490      2.00000
     99     -16.8410      2.00000
    100     -16.8235      2.00000
    101     -16.8180      2.00000
    102     -16.8088      2.00000
    103     -16.8069      2.00000
    104     -16.7920      2.00000
    105     -16.7839      2.00000
    106     -16.7747      2.00000
    107     -16.7594      2.00000
    108     -16.7536      2.00000
    109     -16.7453      2.00000
    110     -16.7415      2.00000
    111     -16.7294      2.00000
    112     -16.7134      2.00000
    113     -16.7057      2.00000
    114     -16.7039      2.00000
    115     -16.6906      2.00000
    116     -16.6879      2.00000
    117     -16.6734      2.00000
    118     -16.6690      2.00000
    119     -16.6480      2.00000
    120     -16.6324      2.00000
    121     -16.6243      2.00000
    122     -16.6207      2.00000
    123     -16.5985      2.00000
    124     -16.5883      2.00000
    125     -16.5797      2.00000
    126     -16.5719      2.00000
    127     -16.5669      2.00000
    128     -16.5539      2.00000
    129     -16.5481      2.00000
    130     -16.5370      2.00000
    131     -16.5286      2.00000
    132     -16.4807      2.00000
    133     -16.4665      2.00000
    134     -16.4355      2.00000
    135     -16.4265      2.00000
    136     -16.4027      2.00000
    137     -16.3942      2.00000
    138     -16.3639      2.00000
    139     -16.3348      2.00000
    140     -15.8693      2.00000
    141     -15.7641      2.00000
    142     -15.7464      2.00000
    143     -15.6716      2.00000
    144     -15.5785      2.00000
    145     -15.5456      2.00000
    146     -15.5257      2.00000
    147     -15.4929      2.00000
    148     -15.4588      2.00000
    149     -15.4067      2.00000
    150     -15.3910      2.00000
    151     -15.3761      2.00000
    152     -15.3684      2.00000
    153     -15.3580      2.00000
    154     -15.3419      2.00000
    155     -15.3021      2.00000
    156     -15.2906      2.00000
    157     -15.2796      2.00000
    158     -15.2463      2.00000
    159     -15.2135      2.00000
    160     -15.2058      2.00000
    161     -15.1999      2.00000
    162     -15.1968      2.00000
    163     -15.1901      2.00000
    164     -15.1790      2.00000
    165     -15.1733      2.00000
    166     -15.1675      2.00000
    167     -15.1507      2.00000
    168     -15.1399      2.00000
    169     -15.1072      2.00000
    170     -15.0952      2.00000
    171     -15.0777      2.00000
    172     -15.0694      2.00000
    173     -15.0496      2.00000
    174     -15.0403      2.00000
    175     -15.0304      2.00000
    176     -15.0074      2.00000
    177     -14.9937      2.00000
    178     -14.9851      2.00000
    179     -14.9766      2.00000
    180     -14.9548      2.00000
    181     -14.9374      2.00000
    182     -14.9212      2.00000
    183     -14.9098      2.00000
    184     -14.8951      2.00000
    185     -14.8821      2.00000
    186     -14.8677      2.00000
    187     -14.8560      2.00000
    188     -14.8451      2.00000
    189     -14.8297      2.00000
    190     -14.8228      2.00000
    191     -14.7903      2.00000
    192     -14.7647      2.00000
    193     -14.7557      2.00000
    194     -14.7441      2.00000
    195     -14.7238      2.00000
    196     -14.5578      2.00000
    197     -14.5271      2.00000
    198     -14.4511      2.00000
    199      -6.5248      2.00000
    200      -5.4179      2.00000
    201      -5.3301      2.00000
    202      -5.2443      2.00000
    203      -5.0849      2.00000
    204      -5.0786      2.00000
    205      -4.9958      2.00000
    206      -4.9763      2.00000
    207      -4.9552      2.00000
    208      -4.9347      2.00000
    209      -4.8816      2.00000
    210      -4.8024      2.00000
    211      -4.7879      2.00000
    212      -4.7455      2.00000
    213      -4.6980      2.00000
    214      -4.6778      2.00000
    215      -4.6642      2.00000
    216      -4.6005      2.00000
    217      -4.5333      2.00000
    218      -3.6999      2.00000
    219      -3.4702      2.00000
    220      -3.3758      2.00000
    221      -3.2530      2.00000
    222      -3.2048      2.00000
    223      -3.1527      2.00000
    224      -3.1329      2.00000
    225      -3.1103      2.00000
    226      -3.0917      2.00000
    227      -3.0586      2.00000
    228      -3.0144      2.00000
    229      -3.0025      2.00000
    230      -2.9610      2.00000
    231      -2.9568      2.00000
    232      -2.9512      2.00000
    233      -2.9352      2.00000
    234      -2.8975      2.00000
    235      -2.8567      2.00000
    236      -2.8332      2.00000
    237      -2.7899      2.00000
    238      -2.7727      2.00000
    239      -2.7681      2.00000
    240      -2.7358      2.00000
    241      -2.7277      2.00000
    242      -2.7202      2.00000
    243      -2.7003      2.00000
    244      -2.6952      2.00000
    245      -2.6900      2.00000
    246      -2.6673      2.00000
    247      -2.6413      2.00000
    248      -2.6305      2.00000
    249      -2.6229      2.00000
    250      -2.5883      2.00000
    251      -2.5803      2.00000
    252      -2.5781      2.00000
    253      -2.5656      2.00000
    254      -2.5324      2.00000
    255      -2.5107      2.00000
    256      -2.4909      2.00000
    257      -2.4793      2.00000
    258      -2.4439      2.00000
    259      -2.4186      2.00000
    260      -2.3926      2.00000
    261      -2.3887      2.00000
    262      -2.3746      2.00000
    263      -2.3414      2.00000
    264      -2.3325      2.00000
    265      -2.2947      2.00000
    266      -2.2869      2.00000
    267      -2.2506      2.00000
    268      -2.2156      2.00000
    269      -2.2006      2.00000
    270      -2.1855      2.00000
    271      -2.1749      2.00000
    272      -2.1485      2.00000
    273      -2.1219      2.00000
    274      -2.0789      2.00000
    275      -2.0231      2.00000
    276      -1.9480      2.00000
    277      -1.6218      2.00000
    278      -1.4778      2.00000
    279      -1.2257      2.00000
    280      -1.1518      2.00000
    281      -1.0899      2.00000
    282      -1.0338      2.00000
    283      -1.0020      2.00000
    284      -0.9884      2.00000
    285      -0.9585      2.00000
    286      -0.8685      2.00000
    287      -0.8503      2.00000
    288      -0.8366      2.00000
    289      -0.8093      2.00000
    290      -0.7851      2.00000
    291      -0.7705      2.00000
    292      -0.7440      2.00000
    293      -0.7336      2.00000
    294      -0.7211      2.00000
    295      -0.6901      2.00000
    296      -0.6822      2.00000
    297      -0.6765      2.00000
    298      -0.6358      2.00000
    299      -0.6216      2.00000
    300      -0.6076      2.00000
    301      -0.5835      2.00000
    302      -0.5592      2.00000
    303      -0.5513      2.00000
    304      -0.5432      2.00000
    305      -0.5328      2.00000
    306      -0.4891      2.00000
    307      -0.4637      2.00000
    308      -0.4569      2.00000
    309      -0.4473      2.00000
    310      -0.4274      2.00000
    311      -0.4083      2.00000
    312      -0.3808      2.00000
    313      -0.3696      2.00000
    314      -0.3626      2.00000
    315      -0.3449      2.00000
    316      -0.3344      2.00000
    317      -0.3076      2.00000
    318      -0.3017      2.00000
    319      -0.2889      2.00000
    320      -0.2826      2.00000
    321      -0.2619      2.00000
    322      -0.2345      2.00000
    323      -0.2320      2.00000
    324      -0.2237      2.00000
    325      -0.2172      2.00000
    326      -0.1946      2.00000
    327      -0.1819      2.00000
    328      -0.1655      2.00000
    329      -0.1594      2.00000
    330      -0.1317      2.00000
    331      -0.1196      2.00000
    332      -0.1178      2.00000
    333      -0.0875      2.00000
    334      -0.0760      2.00000
    335      -0.0526      2.00000
    336      -0.0266      2.00000
    337      -0.0015      2.00000
    338       0.0080      2.00000
    339       0.0317      2.00000
    340       0.0417      2.00000
    341       0.0588      2.00000
    342       0.0749      2.00000
    343       0.0841      2.00000
    344       0.1241      2.00000
    345       0.1520      2.00000
    346       0.1757      2.00000
    347       0.2016      2.00000
    348       0.2112      2.00000
    349       0.2260      2.00000
    350       0.2331      2.00000
    351       0.2560      2.00000
    352       0.2782      2.00000
    353       0.3010      2.00000
    354       0.3294      2.00000
    355       0.3446      2.00000
    356       0.3770      2.00000
    357       0.4098      2.00000
    358       0.4237      2.00000
    359       0.4595      2.00000
    360       0.4746      2.00000
    361       0.4914      2.00000
    362       0.5308      2.00000
    363       0.5475      2.00000
    364       0.5573      2.00000
    365       0.6506      2.00000
    366       0.6709      2.00000
    367       0.6810      2.00000
    368       0.7042      2.00000
    369       0.7220      2.00000
    370       0.7588      2.00000
    371       0.8362      2.00000
    372       0.8570      2.00000
    373       0.9065      2.00000
    374       0.9229      2.00000
    375       0.9750      2.00000
    376       1.0060      2.00000
    377       1.0136      2.00000
    378       1.0486      2.00000
    379       1.0545      2.00000
    380       1.0919      2.00000
    381       1.1068      2.00000
    382       1.1140      2.00000
    383       1.1554      2.00000
    384       1.1648      2.00000
    385       1.1907      2.00000
    386       1.1996      2.00000
    387       1.2201      2.00000
    388       1.2338      2.00000
    389       1.2515      2.00000
    390       1.2659      2.00000
    391       1.2725      2.00000
    392       1.2877      2.00000
    393       1.2927      2.00000
    394       1.3179      2.00000
    395       1.3380      2.00000
    396       1.3459      2.00000
    397       1.3679      2.00000
    398       1.3724      2.00000
    399       1.3966      2.00000
    400       1.4025      2.00000
    401       1.4127      2.00000
    402       1.4318      2.00000
    403       1.4409      2.00000
    404       1.4694      2.00000
    405       1.4760      2.00000
    406       1.4834      2.00000
    407       1.4977      2.00000
    408       1.5088      2.00000
    409       1.5123      2.00000
    410       1.5424      2.00000
    411       1.5523      2.00000
    412       1.5693      2.00000
    413       1.6005      2.00000
    414       1.6140      2.00000
    415       1.6151      2.00000
    416       1.6263      2.00000
    417       1.6502      2.00000
    418       1.6529      2.00000
    419       1.6921      2.00000
    420       1.6998      2.00000
    421       1.7149      2.00000
    422       1.7465      2.00000
    423       1.7655      2.00000
    424       1.7873      2.00000
    425       1.8028      2.00000
    426       1.8239      2.00000
    427       1.8291      2.00000
    428       1.8786      2.00000
    429       1.9333      2.00000
    430       1.9696      2.00000
    431       1.9912      2.00000
    432       2.0455      2.00000
    433       7.2610      0.00000
    434       7.9485      0.00000
    435       8.0171      0.00000
    436       8.0669      0.00000
    437       8.0816      0.00000
    438       8.1608      0.00000
    439       8.2391      0.00000
    440       8.3484      0.00000
    441       8.4089      0.00000
    442       8.4378      0.00000
    443       8.4786      0.00000
    444       8.5083      0.00000
    445       8.5729      0.00000
    446       8.5939      0.00000
    447       8.6084      0.00000
    448       8.6274      0.00000
    449       8.6631      0.00000
    450       8.6701      0.00000
    451       8.7171      0.00000
    452       8.7413      0.00000
    453       8.7664      0.00000
    454       8.8025      0.00000
    455       8.8130      0.00000
    456       8.8294      0.00000
    457       8.8631      0.00000
    458       8.8832      0.00000
    459       8.9053      0.00000
    460       8.9155      0.00000
    461       8.9499      0.00000
    462       8.9785      0.00000
    463       8.9962      0.00000
    464       9.0055      0.00000
    465       9.0333      0.00000
    466       9.0431      0.00000
    467       9.0702      0.00000
    468       9.0890      0.00000
    469       9.1114      0.00000
    470       9.1270      0.00000
    471       9.1468      0.00000
    472       9.1663      0.00000
    473       9.1763      0.00000
    474       9.2037      0.00000
    475       9.2209      0.00000
    476       9.2296      0.00000
    477       9.2387      0.00000
    478       9.2559      0.00000
    479       9.2594      0.00000
    480       9.2722      0.00000
    481       9.3010      0.00000
    482       9.3136      0.00000
    483       9.3325      0.00000
    484       9.3380      0.00000
    485       9.3662      0.00000
    486       9.3712      0.00000
    487       9.3985      0.00000
    488       9.4035      0.00000
    489       9.4163      0.00000
    490       9.4222      0.00000
    491       9.4365      0.00000
    492       9.4415      0.00000
    493       9.4629      0.00000
    494       9.4823      0.00000
    495       9.4942      0.00000
    496       9.5099      0.00000
    497       9.5288      0.00000
    498       9.5332      0.00000
    499       9.5531      0.00000
    500       9.5648      0.00000
    501       9.5725      0.00000
    502       9.6028      0.00000
    503       9.6092      0.00000
    504       9.6141      0.00000
    505       9.6242      0.00000
    506       9.6390      0.00000
    507       9.6446      0.00000
    508       9.6595      0.00000
    509       9.6789      0.00000
    510       9.6865      0.00000
    511       9.7082      0.00000
    512       9.7122      0.00000
    513       9.7137      0.00000
    514       9.7315      0.00000
    515       9.7659      0.00000
    516       9.7807      0.00000
    517       9.8054      0.00000
    518       9.8221      0.00000
    519       9.8431      0.00000
    520       9.8505      0.00000
    521       9.8573      0.00000
    522       9.8820      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4132      2.00000
      2     -36.2892      2.00000
      3     -36.2116      2.00000
      4     -36.1546      2.00000
      5     -36.1491      2.00000
      6     -36.1476      2.00000
      7     -36.0905      2.00000
      8     -35.9540      2.00000
      9     -35.8927      2.00000
     10     -35.8919      2.00000
     11     -35.8591      2.00000
     12     -35.8290      2.00000
     13     -35.7690      2.00000
     14     -35.7599      2.00000
     15     -35.7469      2.00000
     16     -35.7403      2.00000
     17     -35.7276      2.00000
     18     -35.7199      2.00000
     19     -35.6914      2.00000
     20     -35.6838      2.00000
     21     -35.6483      2.00000
     22     -35.5392      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5042      2.00000
     27     -35.4947      2.00000
     28     -35.4348      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.8111      2.00000
     32     -18.6508      2.00000
     33     -18.6008      2.00000
     34     -18.3721      2.00000
     35     -18.3516      2.00000
     36     -18.3210      2.00000
     37     -18.3081      2.00000
     38     -18.2612      2.00000
     39     -18.2285      2.00000
     40     -18.2060      2.00000
     41     -18.1143      2.00000
     42     -18.1031      2.00000
     43     -18.0372      2.00000
     44     -18.0309      2.00000
     45     -18.0167      2.00000
     46     -17.9948      2.00000
     47     -17.9831      2.00000
     48     -17.9115      2.00000
     49     -17.8504      2.00000
     50     -17.6521      2.00000
     51     -17.6285      2.00000
     52     -17.5706      2.00000
     53     -17.5233      2.00000
     54     -17.4871      2.00000
     55     -17.4678      2.00000
     56     -17.4295      2.00000
     57     -17.4174      2.00000
     58     -17.3931      2.00000
     59     -17.3531      2.00000
     60     -17.3282      2.00000
     61     -17.3094      2.00000
     62     -17.2997      2.00000
     63     -17.2659      2.00000
     64     -17.2223      2.00000
     65     -17.2159      2.00000
     66     -17.2106      2.00000
     67     -17.2041      2.00000
     68     -17.1919      2.00000
     69     -17.1823      2.00000
     70     -17.1685      2.00000
     71     -17.1617      2.00000
     72     -17.1321      2.00000
     73     -17.1215      2.00000
     74     -17.1001      2.00000
     75     -17.0777      2.00000
     76     -17.0731      2.00000
     77     -17.0571      2.00000
     78     -17.0464      2.00000
     79     -17.0401      2.00000
     80     -17.0272      2.00000
     81     -17.0151      2.00000
     82     -17.0079      2.00000
     83     -17.0006      2.00000
     84     -16.9852      2.00000
     85     -16.9753      2.00000
     86     -16.9702      2.00000
     87     -16.9661      2.00000
     88     -16.9605      2.00000
     89     -16.9534      2.00000
     90     -16.9378      2.00000
     91     -16.9192      2.00000
     92     -16.9123      2.00000
     93     -16.8957      2.00000
     94     -16.8857      2.00000
     95     -16.8787      2.00000
     96     -16.8658      2.00000
     97     -16.8556      2.00000
     98     -16.8448      2.00000
     99     -16.8437      2.00000
    100     -16.8258      2.00000
    101     -16.8213      2.00000
    102     -16.8133      2.00000
    103     -16.7912      2.00000
    104     -16.7902      2.00000
    105     -16.7836      2.00000
    106     -16.7759      2.00000
    107     -16.7671      2.00000
    108     -16.7542      2.00000
    109     -16.7473      2.00000
    110     -16.7377      2.00000
    111     -16.7357      2.00000
    112     -16.7214      2.00000
    113     -16.7084      2.00000
    114     -16.6960      2.00000
    115     -16.6942      2.00000
    116     -16.6887      2.00000
    117     -16.6799      2.00000
    118     -16.6583      2.00000
    119     -16.6450      2.00000
    120     -16.6346      2.00000
    121     -16.6270      2.00000
    122     -16.6136      2.00000
    123     -16.5936      2.00000
    124     -16.5934      2.00000
    125     -16.5767      2.00000
    126     -16.5691      2.00000
    127     -16.5648      2.00000
    128     -16.5531      2.00000
    129     -16.5473      2.00000
    130     -16.5363      2.00000
    131     -16.5280      2.00000
    132     -16.4904      2.00000
    133     -16.4646      2.00000
    134     -16.4342      2.00000
    135     -16.4299      2.00000
    136     -16.3996      2.00000
    137     -16.3958      2.00000
    138     -16.3608      2.00000
    139     -16.3355      2.00000
    140     -15.8648      2.00000
    141     -15.7564      2.00000
    142     -15.7268      2.00000
    143     -15.6882      2.00000
    144     -15.5985      2.00000
    145     -15.5579      2.00000
    146     -15.5337      2.00000
    147     -15.4942      2.00000
    148     -15.4425      2.00000
    149     -15.4072      2.00000
    150     -15.3934      2.00000
    151     -15.3829      2.00000
    152     -15.3727      2.00000
    153     -15.3502      2.00000
    154     -15.3306      2.00000
    155     -15.3163      2.00000
    156     -15.2853      2.00000
    157     -15.2695      2.00000
    158     -15.2384      2.00000
    159     -15.2208      2.00000
    160     -15.2149      2.00000
    161     -15.1998      2.00000
    162     -15.1951      2.00000
    163     -15.1841      2.00000
    164     -15.1792      2.00000
    165     -15.1739      2.00000
    166     -15.1641      2.00000
    167     -15.1547      2.00000
    168     -15.1352      2.00000
    169     -15.1095      2.00000
    170     -15.0949      2.00000
    171     -15.0763      2.00000
    172     -15.0694      2.00000
    173     -15.0478      2.00000
    174     -15.0401      2.00000
    175     -15.0274      2.00000
    176     -15.0044      2.00000
    177     -14.9982      2.00000
    178     -14.9896      2.00000
    179     -14.9760      2.00000
    180     -14.9600      2.00000
    181     -14.9335      2.00000
    182     -14.9226      2.00000
    183     -14.9125      2.00000
    184     -14.8913      2.00000
    185     -14.8877      2.00000
    186     -14.8655      2.00000
    187     -14.8551      2.00000
    188     -14.8408      2.00000
    189     -14.8321      2.00000
    190     -14.8203      2.00000
    191     -14.7903      2.00000
    192     -14.7650      2.00000
    193     -14.7569      2.00000
    194     -14.7424      2.00000
    195     -14.7251      2.00000
    196     -14.5582      2.00000
    197     -14.5266      2.00000
    198     -14.4511      2.00000
    199      -6.5225      2.00000
    200      -5.4196      2.00000
    201      -5.3056      2.00000
    202      -5.2816      2.00000
    203      -5.0869      2.00000
    204      -5.0710      2.00000
    205      -4.9892      2.00000
    206      -4.9644      2.00000
    207      -4.9587      2.00000
    208      -4.9386      2.00000
    209      -4.8813      2.00000
    210      -4.7986      2.00000
    211      -4.7889      2.00000
    212      -4.7485      2.00000
    213      -4.7045      2.00000
    214      -4.6749      2.00000
    215      -4.6629      2.00000
    216      -4.6003      2.00000
    217      -4.5341      2.00000
    218      -3.6502      2.00000
    219      -3.4718      2.00000
    220      -3.3987      2.00000
    221      -3.2722      2.00000
    222      -3.2471      2.00000
    223      -3.1920      2.00000
    224      -3.1379      2.00000
    225      -3.0884      2.00000
    226      -3.0619      2.00000
    227      -3.0482      2.00000
    228      -3.0063      2.00000
    229      -2.9841      2.00000
    230      -2.9716      2.00000
    231      -2.9652      2.00000
    232      -2.9552      2.00000
    233      -2.9197      2.00000
    234      -2.9101      2.00000
    235      -2.8600      2.00000
    236      -2.8257      2.00000
    237      -2.7967      2.00000
    238      -2.7886      2.00000
    239      -2.7634      2.00000
    240      -2.7349      2.00000
    241      -2.7272      2.00000
    242      -2.7193      2.00000
    243      -2.7096      2.00000
    244      -2.6975      2.00000
    245      -2.6898      2.00000
    246      -2.6839      2.00000
    247      -2.6492      2.00000
    248      -2.6209      2.00000
    249      -2.6145      2.00000
    250      -2.5867      2.00000
    251      -2.5712      2.00000
    252      -2.5670      2.00000
    253      -2.5524      2.00000
    254      -2.5357      2.00000
    255      -2.5103      2.00000
    256      -2.4906      2.00000
    257      -2.4762      2.00000
    258      -2.4449      2.00000
    259      -2.4200      2.00000
    260      -2.3917      2.00000
    261      -2.3841      2.00000
    262      -2.3721      2.00000
    263      -2.3440      2.00000
    264      -2.3280      2.00000
    265      -2.3067      2.00000
    266      -2.2785      2.00000
    267      -2.2522      2.00000
    268      -2.2176      2.00000
    269      -2.1961      2.00000
    270      -2.1867      2.00000
    271      -2.1752      2.00000
    272      -2.1437      2.00000
    273      -2.1223      2.00000
    274      -2.0818      2.00000
    275      -2.0198      2.00000
    276      -1.9499      2.00000
    277      -1.6217      2.00000
    278      -1.4379      2.00000
    279      -1.2242      2.00000
    280      -1.1622      2.00000
    281      -1.0978      2.00000
    282      -1.0639      2.00000
    283      -1.0004      2.00000
    284      -0.9854      2.00000
    285      -0.9605      2.00000
    286      -0.8735      2.00000
    287      -0.8529      2.00000
    288      -0.8426      2.00000
    289      -0.8032      2.00000
    290      -0.7891      2.00000
    291      -0.7676      2.00000
    292      -0.7457      2.00000
    293      -0.7399      2.00000
    294      -0.7242      2.00000
    295      -0.6892      2.00000
    296      -0.6741      2.00000
    297      -0.6592      2.00000
    298      -0.6410      2.00000
    299      -0.6331      2.00000
    300      -0.6199      2.00000
    301      -0.6009      2.00000
    302      -0.5600      2.00000
    303      -0.5479      2.00000
    304      -0.5438      2.00000
    305      -0.5399      2.00000
    306      -0.4928      2.00000
    307      -0.4767      2.00000
    308      -0.4502      2.00000
    309      -0.4477      2.00000
    310      -0.4214      2.00000
    311      -0.3911      2.00000
    312      -0.3830      2.00000
    313      -0.3786      2.00000
    314      -0.3638      2.00000
    315      -0.3412      2.00000
    316      -0.3237      2.00000
    317      -0.3078      2.00000
    318      -0.3016      2.00000
    319      -0.2855      2.00000
    320      -0.2803      2.00000
    321      -0.2694      2.00000
    322      -0.2407      2.00000
    323      -0.2376      2.00000
    324      -0.2267      2.00000
    325      -0.2158      2.00000
    326      -0.2032      2.00000
    327      -0.1817      2.00000
    328      -0.1578      2.00000
    329      -0.1528      2.00000
    330      -0.1406      2.00000
    331      -0.1214      2.00000
    332      -0.1139      2.00000
    333      -0.0830      2.00000
    334      -0.0685      2.00000
    335      -0.0434      2.00000
    336      -0.0158      2.00000
    337      -0.0080      2.00000
    338       0.0126      2.00000
    339       0.0202      2.00000
    340       0.0518      2.00000
    341       0.0639      2.00000
    342       0.0739      2.00000
    343       0.0791      2.00000
    344       0.1362      2.00000
    345       0.1538      2.00000
    346       0.1607      2.00000
    347       0.2028      2.00000
    348       0.2057      2.00000
    349       0.2287      2.00000
    350       0.2439      2.00000
    351       0.2538      2.00000
    352       0.2784      2.00000
    353       0.3016      2.00000
    354       0.3353      2.00000
    355       0.3424      2.00000
    356       0.3834      2.00000
    357       0.4023      2.00000
    358       0.4301      2.00000
    359       0.4506      2.00000
    360       0.4790      2.00000
    361       0.4911      2.00000
    362       0.5197      2.00000
    363       0.5511      2.00000
    364       0.5595      2.00000
    365       0.6549      2.00000
    366       0.6800      2.00000
    367       0.6985      2.00000
    368       0.7109      2.00000
    369       0.7258      2.00000
    370       0.7515      2.00000
    371       0.8266      2.00000
    372       0.8667      2.00000
    373       0.9065      2.00000
    374       0.9526      2.00000
    375       0.9559      2.00000
    376       0.9965      2.00000
    377       1.0097      2.00000
    378       1.0433      2.00000
    379       1.0581      2.00000
    380       1.0881      2.00000
    381       1.1019      2.00000
    382       1.1305      2.00000
    383       1.1381      2.00000
    384       1.1497      2.00000
    385       1.1803      2.00000
    386       1.2157      2.00000
    387       1.2172      2.00000
    388       1.2430      2.00000
    389       1.2468      2.00000
    390       1.2600      2.00000
    391       1.2648      2.00000
    392       1.2890      2.00000
    393       1.3046      2.00000
    394       1.3257      2.00000
    395       1.3340      2.00000
    396       1.3473      2.00000
    397       1.3720      2.00000
    398       1.3764      2.00000
    399       1.3848      2.00000
    400       1.4149      2.00000
    401       1.4188      2.00000
    402       1.4337      2.00000
    403       1.4448      2.00000
    404       1.4527      2.00000
    405       1.4700      2.00000
    406       1.4846      2.00000
    407       1.4974      2.00000
    408       1.5084      2.00000
    409       1.5199      2.00000
    410       1.5357      2.00000
    411       1.5546      2.00000
    412       1.5793      2.00000
    413       1.5920      2.00000
    414       1.6033      2.00000
    415       1.6221      2.00000
    416       1.6249      2.00000
    417       1.6483      2.00000
    418       1.6604      2.00000
    419       1.6868      2.00000
    420       1.7028      2.00000
    421       1.7193      2.00000
    422       1.7475      2.00000
    423       1.7635      2.00000
    424       1.7890      2.00000
    425       1.8037      2.00000
    426       1.8234      2.00000
    427       1.8325      2.00000
    428       1.8757      2.00000
    429       1.9342      2.00000
    430       1.9699      2.00000
    431       1.9885      2.00000
    432       2.0457      2.00000
    433       7.2688      0.00000
    434       7.8709      0.00000
    435       8.0208      0.00000
    436       8.0793      0.00000
    437       8.1121      0.00000
    438       8.1546      0.00000
    439       8.2948      0.00000
    440       8.3745      0.00000
    441       8.3913      0.00000
    442       8.4392      0.00000
    443       8.4634      0.00000
    444       8.5082      0.00000
    445       8.5364      0.00000
    446       8.5772      0.00000
    447       8.6311      0.00000
    448       8.6432      0.00000
    449       8.6821      0.00000
    450       8.7100      0.00000
    451       8.7385      0.00000
    452       8.7477      0.00000
    453       8.7574      0.00000
    454       8.7732      0.00000
    455       8.8204      0.00000
    456       8.8379      0.00000
    457       8.8675      0.00000
    458       8.8854      0.00000
    459       8.9135      0.00000
    460       8.9203      0.00000
    461       8.9396      0.00000
    462       8.9511      0.00000
    463       8.9886      0.00000
    464       9.0112      0.00000
    465       9.0344      0.00000
    466       9.0370      0.00000
    467       9.0578      0.00000
    468       9.0858      0.00000
    469       9.1088      0.00000
    470       9.1289      0.00000
    471       9.1408      0.00000
    472       9.1452      0.00000
    473       9.1620      0.00000
    474       9.1888      0.00000
    475       9.1968      0.00000
    476       9.2164      0.00000
    477       9.2325      0.00000
    478       9.2529      0.00000
    479       9.2742      0.00000
    480       9.2868      0.00000
    481       9.2983      0.00000
    482       9.3042      0.00000
    483       9.3254      0.00000
    484       9.3405      0.00000
    485       9.3546      0.00000
    486       9.3679      0.00000
    487       9.3822      0.00000
    488       9.3860      0.00000
    489       9.4029      0.00000
    490       9.4201      0.00000
    491       9.4354      0.00000
    492       9.4451      0.00000
    493       9.4700      0.00000
    494       9.4971      0.00000
    495       9.5043      0.00000
    496       9.5225      0.00000
    497       9.5284      0.00000
    498       9.5523      0.00000
    499       9.5555      0.00000
    500       9.5622      0.00000
    501       9.5747      0.00000
    502       9.5894      0.00000
    503       9.5968      0.00000
    504       9.6177      0.00000
    505       9.6242      0.00000
    506       9.6336      0.00000
    507       9.6378      0.00000
    508       9.6496      0.00000
    509       9.6701      0.00000
    510       9.6915      0.00000
    511       9.6938      0.00000
    512       9.7179      0.00000
    513       9.7257      0.00000
    514       9.7426      0.00000
    515       9.7589      0.00000
    516       9.7769      0.00000
    517       9.8155      0.00000
    518       9.8252      0.00000
    519       9.8422      0.00000
    520       9.8573      0.00000
    521       9.8637      0.00000
    522       9.8785      0.00000

 k-point     4 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -36.4132      2.00000
      2     -36.2892      2.00000
      3     -36.2116      2.00000
      4     -36.1546      2.00000
      5     -36.1492      2.00000
      6     -36.1476      2.00000
      7     -36.0905      2.00000
      8     -35.9540      2.00000
      9     -35.8927      2.00000
     10     -35.8919      2.00000
     11     -35.8591      2.00000
     12     -35.8290      2.00000
     13     -35.7690      2.00000
     14     -35.7599      2.00000
     15     -35.7469      2.00000
     16     -35.7403      2.00000
     17     -35.7276      2.00000
     18     -35.7199      2.00000
     19     -35.6914      2.00000
     20     -35.6838      2.00000
     21     -35.6483      2.00000
     22     -35.5392      2.00000
     23     -35.5386      2.00000
     24     -35.5265      2.00000
     25     -35.5138      2.00000
     26     -35.5042      2.00000
     27     -35.4947      2.00000
     28     -35.4348      2.00000
     29     -35.4324      2.00000
     30     -35.4212      2.00000
     31     -18.7865      2.00000
     32     -18.6556      2.00000
     33     -18.6155      2.00000
     34     -18.3773      2.00000
     35     -18.3592      2.00000
     36     -18.3308      2.00000
     37     -18.2948      2.00000
     38     -18.2693      2.00000
     39     -18.2393      2.00000
     40     -18.2055      2.00000
     41     -18.1114      2.00000
     42     -18.1017      2.00000
     43     -18.0428      2.00000
     44     -18.0373      2.00000
     45     -18.0169      2.00000
     46     -17.9934      2.00000
     47     -17.9772      2.00000
     48     -17.9084      2.00000
     49     -17.8510      2.00000
     50     -17.6672      2.00000
     51     -17.5792      2.00000
     52     -17.5486      2.00000
     53     -17.5289      2.00000
     54     -17.5220      2.00000
     55     -17.4806      2.00000
     56     -17.4112      2.00000
     57     -17.3899      2.00000
     58     -17.3725      2.00000
     59     -17.3466      2.00000
     60     -17.3283      2.00000
     61     -17.3138      2.00000
     62     -17.3111      2.00000
     63     -17.2860      2.00000
     64     -17.2388      2.00000
     65     -17.2135      2.00000
     66     -17.2119      2.00000
     67     -17.2047      2.00000
     68     -17.1911      2.00000
     69     -17.1734      2.00000
     70     -17.1724      2.00000
     71     -17.1592      2.00000
     72     -17.1377      2.00000
     73     -17.1255      2.00000
     74     -17.1111      2.00000
     75     -17.0868      2.00000
     76     -17.0719      2.00000
     77     -17.0657      2.00000
     78     -17.0423      2.00000
     79     -17.0374      2.00000
     80     -17.0227      2.00000
     81     -17.0158      2.00000
     82     -17.0105      2.00000
     83     -16.9983      2.00000
     84     -16.9829      2.00000
     85     -16.9713      2.00000
     86     -16.9658      2.00000
     87     -16.9553      2.00000
     88     -16.9544      2.00000
     89     -16.9459      2.00000
     90     -16.9281      2.00000
     91     -16.9250      2.00000
     92     -16.9165      2.00000
     93     -16.9055      2.00000
     94     -16.8945      2.00000
     95     -16.8850      2.00000
     96     -16.8660      2.00000
     97     -16.8608      2.00000
     98     -16.8481      2.00000
     99     -16.8348      2.00000
    100     -16.8299      2.00000
    101     -16.8224      2.00000
    102     -16.8046      2.00000
    103     -16.7941      2.00000
    104     -16.7872      2.00000
    105     -16.7812      2.00000
    106     -16.7749      2.00000
    107     -16.7700      2.00000
    108     -16.7632      2.00000
    109     -16.7421      2.00000
    110     -16.7328      2.00000
    111     -16.7273      2.00000
    112     -16.7169      2.00000
    113     -16.7076      2.00000
    114     -16.6986      2.00000
    115     -16.6973      2.00000
    116     -16.6777      2.00000
    117     -16.6754      2.00000
    118     -16.6685      2.00000
    119     -16.6499      2.00000
    120     -16.6393      2.00000
    121     -16.6231      2.00000
    122     -16.6153      2.00000
    123     -16.5958      2.00000
    124     -16.5913      2.00000
    125     -16.5835      2.00000
    126     -16.5698      2.00000
    127     -16.5647      2.00000
    128     -16.5495      2.00000
    129     -16.5449      2.00000
    130     -16.5395      2.00000
    131     -16.5315      2.00000
    132     -16.4822      2.00000
    133     -16.4675      2.00000
    134     -16.4308      2.00000
    135     -16.4278      2.00000
    136     -16.4004      2.00000
    137     -16.3990      2.00000
    138     -16.3634      2.00000
    139     -16.3342      2.00000
    140     -15.8874      2.00000
    141     -15.7416      2.00000
    142     -15.7217      2.00000
    143     -15.6789      2.00000
    144     -15.5892      2.00000
    145     -15.5581      2.00000
    146     -15.5509      2.00000
    147     -15.4729      2.00000
    148     -15.4584      2.00000
    149     -15.4125      2.00000
    150     -15.4085      2.00000
    151     -15.3685      2.00000
    152     -15.3643      2.00000
    153     -15.3437      2.00000
    154     -15.3337      2.00000
    155     -15.3196      2.00000
    156     -15.2926      2.00000
    157     -15.2728      2.00000
    158     -15.2416      2.00000
    159     -15.2180      2.00000
    160     -15.2066      2.00000
    161     -15.2008      2.00000
    162     -15.1948      2.00000
    163     -15.1878      2.00000
    164     -15.1755      2.00000
    165     -15.1716      2.00000
    166     -15.1642      2.00000
    167     -15.1624      2.00000
    168     -15.1337      2.00000
    169     -15.1121      2.00000
    170     -15.0926      2.00000
    171     -15.0833      2.00000
    172     -15.0691      2.00000
    173     -15.0479      2.00000
    174     -15.0423      2.00000
    175     -15.0244      2.00000
    176     -15.0069      2.00000
    177     -14.9972      2.00000
    178     -14.9833      2.00000
    179     -14.9771      2.00000
    180     -14.9576      2.00000
    181     -14.9350      2.00000
    182     -14.9223      2.00000
    183     -14.9128      2.00000
    184     -14.8901      2.00000
    185     -14.8859      2.00000
    186     -14.8647      2.00000
    187     -14.8572      2.00000
    188     -14.8466      2.00000
    189     -14.8282      2.00000
    190     -14.8212      2.00000
    191     -14.7897      2.00000
    192     -14.7659      2.00000
    193     -14.7564      2.00000
    194     -14.7448      2.00000
    195     -14.7247      2.00000
    196     -14.5576      2.00000
    197     -14.5261      2.00000
    198     -14.4516      2.00000
    199      -6.5172      2.00000
    200      -5.4326      2.00000
    201      -5.3273      2.00000
    202      -5.2402      2.00000
    203      -5.0831      2.00000
    204      -5.0793      2.00000
    205      -4.9864      2.00000
    206      -4.9742      2.00000
    207      -4.9664      2.00000
    208      -4.9330      2.00000
    209      -4.8785      2.00000
    210      -4.7993      2.00000
    211      -4.7922      2.00000
    212      -4.7472      2.00000
    213      -4.7059      2.00000
    214      -4.6732      2.00000
    215      -4.6607      2.00000
    216      -4.6005      2.00000
    217      -4.5345      2.00000
    218      -3.6457      2.00000
    219      -3.4326      2.00000
    220      -3.3939      2.00000
    221      -3.2708      2.00000
    222      -3.2388      2.00000
    223      -3.1610      2.00000
    224      -3.1065      2.00000
    225      -3.1019      2.00000
    226      -3.0808      2.00000
    227      -3.0779      2.00000
    228      -3.0127      2.00000
    229      -2.9947      2.00000
    230      -2.9785      2.00000
    231      -2.9566      2.00000
    232      -2.9231      2.00000
    233      -2.9161      2.00000
    234      -2.9030      2.00000
    235      -2.8673      2.00000
    236      -2.8271      2.00000
    237      -2.8137      2.00000
    238      -2.7813      2.00000
    239      -2.7610      2.00000
    240      -2.7459      2.00000
    241      -2.7438      2.00000
    242      -2.7208      2.00000
    243      -2.7133      2.00000
    244      -2.7059      2.00000
    245      -2.6939      2.00000
    246      -2.6687      2.00000
    247      -2.6606      2.00000
    248      -2.6304      2.00000
    249      -2.6138      2.00000
    250      -2.5920      2.00000
    251      -2.5817      2.00000
    252      -2.5626      2.00000
    253      -2.5557      2.00000
    254      -2.5509      2.00000
    255      -2.5117      2.00000
    256      -2.4878      2.00000
    257      -2.4776      2.00000
    258      -2.4402      2.00000
    259      -2.4166      2.00000
    260      -2.3995      2.00000
    261      -2.3853      2.00000
    262      -2.3750      2.00000
    263      -2.3387      2.00000
    264      -2.3370      2.00000
    265      -2.2977      2.00000
    266      -2.2837      2.00000
    267      -2.2521      2.00000
    268      -2.2208      2.00000
    269      -2.2029      2.00000
    270      -2.1830      2.00000
    271      -2.1810      2.00000
    272      -2.1470      2.00000
    273      -2.1186      2.00000
    274      -2.0792      2.00000
    275      -2.0174      2.00000
    276      -1.9489      2.00000
    277      -1.6225      2.00000
    278      -1.5090      2.00000
    279      -1.2283      2.00000
    280      -1.1323      2.00000
    281      -1.0921      2.00000
    282      -1.0364      2.00000
    283      -0.9776      2.00000
    284      -0.9653      2.00000
    285      -0.9542      2.00000
    286      -0.9092      2.00000
    287      -0.8702      2.00000
    288      -0.8242      2.00000
    289      -0.8020      2.00000
    290      -0.7887      2.00000
    291      -0.7656      2.00000
    292      -0.7599      2.00000
    293      -0.7220      2.00000
    294      -0.7128      2.00000
    295      -0.6929      2.00000
    296      -0.6812      2.00000
    297      -0.6742      2.00000
    298      -0.6494      2.00000
    299      -0.6293      2.00000
    300      -0.6245      2.00000
    301      -0.6102      2.00000
    302      -0.5562      2.00000
    303      -0.5514      2.00000
    304      -0.5337      2.00000
    305      -0.5200      2.00000
    306      -0.4909      2.00000
    307      -0.4698      2.00000
    308      -0.4592      2.00000
    309      -0.4488      2.00000
    310      -0.4247      2.00000
    311      -0.3827      2.00000
    312      -0.3805      2.00000
    313      -0.3771      2.00000
    314      -0.3601      2.00000
    315      -0.3488      2.00000
    316      -0.3225      2.00000
    317      -0.3110      2.00000
    318      -0.2969      2.00000
    319      -0.2872      2.00000
    320      -0.2763      2.00000
    321      -0.2653      2.00000
    322      -0.2514      2.00000
    323      -0.2404      2.00000
    324      -0.2259      2.00000
    325      -0.2162      2.00000
    326      -0.2077      2.00000
    327      -0.1781      2.00000
    328      -0.1646      2.00000
    329      -0.1398      2.00000
    330      -0.1297      2.00000
    331      -0.1229      2.00000
    332      -0.1109      2.00000
    333      -0.0865      2.00000
    334      -0.0627      2.00000
    335      -0.0613      2.00000
    336      -0.0121      2.00000
    337       0.0048      2.00000
    338       0.0100      2.00000
    339       0.0264      2.00000
    340       0.0486      2.00000
    341       0.0738      2.00000
    342       0.0812      2.00000
    343       0.0860      2.00000
    344       0.1168      2.00000
    345       0.1581      2.00000
    346       0.1673      2.00000
    347       0.1997      2.00000
    348       0.2119      2.00000
    349       0.2193      2.00000
    350       0.2393      2.00000
    351       0.2531      2.00000
    352       0.2794      2.00000
    353       0.2999      2.00000
    354       0.3351      2.00000
    355       0.3462      2.00000
    356       0.3849      2.00000
    357       0.4054      2.00000
    358       0.4220      2.00000
    359       0.4556      2.00000
    360       0.4769      2.00000
    361       0.4921      2.00000
    362       0.5276      2.00000
    363       0.5507      2.00000
    364       0.5575      2.00000
    365       0.6489      2.00000
    366       0.6523      2.00000
    367       0.6807      2.00000
    368       0.7057      2.00000
    369       0.7231      2.00000
    370       0.8100      2.00000
    371       0.8214      2.00000
    372       0.8709      2.00000
    373       0.9119      2.00000
    374       0.9204      2.00000
    375       0.9526      2.00000
    376       0.9972      2.00000
    377       1.0249      2.00000
    378       1.0453      2.00000
    379       1.0562      2.00000
    380       1.0762      2.00000
    381       1.0882      2.00000
    382       1.1066      2.00000
    383       1.1458      2.00000
    384       1.1707      2.00000
    385       1.1951      2.00000
    386       1.2065      2.00000
    387       1.2213      2.00000
    388       1.2400      2.00000
    389       1.2474      2.00000
    390       1.2552      2.00000
    391       1.2721      2.00000
    392       1.2812      2.00000
    393       1.2924      2.00000
    394       1.3257      2.00000
    395       1.3385      2.00000
    396       1.3497      2.00000
    397       1.3748      2.00000
    398       1.3914      2.00000
    399       1.3953      2.00000
    400       1.4055      2.00000
    401       1.4163      2.00000
    402       1.4283      2.00000
    403       1.4334      2.00000
    404       1.4636      2.00000
    405       1.4725      2.00000
    406       1.4809      2.00000
    407       1.5088      2.00000
    408       1.5130      2.00000
    409       1.5204      2.00000
    410       1.5341      2.00000
    411       1.5560      2.00000
    412       1.5765      2.00000
    413       1.5991      2.00000
    414       1.6091      2.00000
    415       1.6176      2.00000
    416       1.6244      2.00000
    417       1.6456      2.00000
    418       1.6674      2.00000
    419       1.6915      2.00000
    420       1.6980      2.00000
    421       1.7161      2.00000
    422       1.7392      2.00000
    423       1.7666      2.00000
    424       1.7807      2.00000
    425       1.8049      2.00000
    426       1.8230      2.00000
    427       1.8401      2.00000
    428       1.8701      2.00000
    429       1.9336      2.00000
    430       1.9686      2.00000
    431       1.9916      2.00000
    432       2.0463      2.00000
    433       7.2249      0.00000
    434       7.9391      0.00000
    435       7.9976      0.00000
    436       8.0500      0.00000
    437       8.1278      0.00000
    438       8.1388      0.00000
    439       8.2777      0.00000
    440       8.3366      0.00000
    441       8.4084      0.00000
    442       8.4684      0.00000
    443       8.4804      0.00000
    444       8.5121      0.00000
    445       8.5627      0.00000
    446       8.5961      0.00000
    447       8.6114      0.00000
    448       8.6372      0.00000
    449       8.6649      0.00000
    450       8.6982      0.00000
    451       8.7165      0.00000
    452       8.7361      0.00000
    453       8.7705      0.00000
    454       8.7946      0.00000
    455       8.8233      0.00000
    456       8.8441      0.00000
    457       8.8520      0.00000
    458       8.8768      0.00000
    459       8.8997      0.00000
    460       8.9400      0.00000
    461       8.9591      0.00000
    462       8.9698      0.00000
    463       8.9960      0.00000
    464       9.0157      0.00000
    465       9.0291      0.00000
    466       9.0448      0.00000
    467       9.0536      0.00000
    468       9.1006      0.00000
    469       9.1167      0.00000
    470       9.1408      0.00000
    471       9.1549      0.00000
    472       9.1650      0.00000
    473       9.1844      0.00000
    474       9.2004      0.00000
    475       9.2148      0.00000
    476       9.2245      0.00000
    477       9.2384      0.00000
    478       9.2426      0.00000
    479       9.2576      0.00000
    480       9.2653      0.00000
    481       9.2930      0.00000
    482       9.3146      0.00000
    483       9.3363      0.00000
    484       9.3442      0.00000
    485       9.3567      0.00000
    486       9.3668      0.00000
    487       9.3771      0.00000
    488       9.3851      0.00000
    489       9.4028      0.00000
    490       9.4096      0.00000
    491       9.4345      0.00000
    492       9.4391      0.00000
    493       9.4637      0.00000
    494       9.4777      0.00000
    495       9.4882      0.00000
    496       9.5212      0.00000
    497       9.5369      0.00000
    498       9.5527      0.00000
    499       9.5655      0.00000
    500       9.5752      0.00000
    501       9.5864      0.00000
    502       9.5986      0.00000
    503       9.6040      0.00000
    504       9.6133      0.00000
    505       9.6249      0.00000
    506       9.6499      0.00000
    507       9.6609      0.00000
    508       9.6621      0.00000
    509       9.6838      0.00000
    510       9.6996      0.00000
    511       9.7076      0.00000
    512       9.7178      0.00000
    513       9.7219      0.00000
    514       9.7396      0.00000
    515       9.7653      0.00000
    516       9.7809      0.00000
    517       9.7930      0.00000
    518       9.8071      0.00000
    519       9.8257      0.00000
    520       9.8514      0.00000
    521       9.8642      0.00000
    522       9.8748      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 12.333 -15.018   0.023  -0.065  -0.044  -0.029   0.082   0.055
-15.018  18.308  -0.030   0.082   0.056   0.038  -0.104  -0.071
  0.023  -0.030  -8.510   0.025   0.021  10.229  -0.034  -0.028
 -0.065   0.082   0.025  -8.586  -0.054  -0.034  10.330   0.072
 -0.044   0.056   0.021  -0.054  -8.542  -0.028   0.072  10.271
 -0.029   0.038  10.229  -0.034  -0.028 -12.143   0.046   0.037
  0.082  -0.104  -0.034  10.330   0.072   0.046 -12.279  -0.096
  0.055  -0.071  -0.028   0.072  10.271   0.037  -0.096 -12.200
 total augmentation occupancy for first ion, spin component:           1
  2.921   0.523  -0.088   0.246   0.168  -0.038   0.108   0.074
  0.523   0.138  -0.082   0.230   0.157  -0.021   0.060   0.041
 -0.088  -0.082   2.212  -0.036  -0.045   0.263  -0.036  -0.032
  0.246   0.230  -0.036   2.377   0.113  -0.036   0.376   0.081
  0.168   0.157  -0.045   0.113   2.266  -0.031   0.081   0.308
 -0.038  -0.021   0.263  -0.036  -0.031   0.036  -0.011  -0.009
  0.108   0.060  -0.036   0.376   0.081  -0.011   0.069   0.024
  0.074   0.041  -0.032   0.081   0.308  -0.009   0.024   0.049


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.06: real time    0.06
    FORLOC:  cpu time    0.03: real time    0.03
    FORNL :  cpu time    0.43: real time    0.44
    STRESS:  cpu time    1.38: real time    1.38
    FORCOR:  cpu time    0.07: real time    0.07
    FORHAR:  cpu time    0.04: real time    0.04
    MIXING:  cpu time    0.00: real time    0.00
    OFIELD:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  3163.90348  3163.90348  3163.90348
  Ewald  -16954.36451-16749.61475-15825.42929     3.16461     2.60996   -52.78355
  Hartree  5564.98466  5667.40379  6097.67535     3.22087     2.72275   -27.20995
  E(xc)   -4054.10480 -4053.41420 -4049.05603     0.14197    -0.24228    -0.10121
  Local   -1891.71863 -2182.85204 -3462.40455    -2.92526   -10.15108    75.12576
  n-local -2183.87429 -2182.83897 -2200.13536     0.05784     1.15556    -0.92818
  augment  1164.29728  1163.48011  1164.36788    -0.25469     0.12461     0.47774
  Kinetic 15142.49132 15124.20378 15062.19768    -5.55904     2.33876     5.36317
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total     -48.38548   -49.72879   -48.88084    -2.15370    -1.44172    -0.05622
  in kB     -47.31486   -48.62844   -47.79926    -2.10605    -1.40982    -0.05498
  external pressure =      -47.91 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :     1638.43
      direct lattice vectors                 reciprocal lattice vectors
     9.552156448  0.000000000  0.000000000     0.104688403  0.060441877  0.000000000
    -4.776078224  8.272410145  0.000000000     0.000000000  0.120883755  0.000000000
     0.000000000  0.000000000 20.734550476     0.000000000  0.000000000  0.048228680

  length of vectors
     9.552156448  9.552156448 20.734550476     0.120883755  0.120883755  0.048228680


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.956E+02 0.364E+01 0.999E+02   -.114E+03 0.593E+01 -.126E+03   0.179E+02 -.957E+01 0.265E+02   -.349E-04 -.524E-04 -.223E-03
   0.979E+02 0.563E+01 0.985E+02   -.118E+03 0.289E+01 -.125E+03   0.197E+02 -.852E+01 0.267E+02   -.170E-04 0.191E-05 -.580E-03
   0.107E+03 0.696E+01 0.917E+02   -.125E+03 0.342E+01 -.117E+03   0.179E+02 -.104E+02 0.253E+02   -.167E-03 0.214E-03 0.750E-03
   -.892E+02 0.343E+01 -.990E+02   0.106E+03 -.146E+02 0.125E+03   -.165E+02 0.112E+02 -.262E+02   0.532E-05 0.423E-04 -.408E-03
   -.112E+03 0.334E+01 -.105E+03   0.131E+03 -.122E+02 0.132E+03   -.193E+02 0.891E+01 -.272E+02   0.756E-04 0.557E-04 0.102E-02
   -.906E+02 -.240E+00 -.996E+02   0.108E+03 -.105E+02 0.127E+03   -.173E+02 0.107E+02 -.273E+02   -.997E-05 -.316E-04 -.488E-03
   -.503E+02 0.787E+02 0.100E+03   0.513E+02 -.987E+02 -.127E+03   -.994E+00 0.200E+02 0.265E+02   -.923E-04 0.123E-04 -.118E-03
   -.543E+02 0.757E+02 0.998E+02   0.573E+02 -.961E+02 -.127E+03   -.291E+01 0.204E+02 0.273E+02   0.625E-04 -.678E-04 -.410E-03
   -.659E+02 0.892E+02 0.847E+02   0.668E+02 -.109E+03 -.110E+03   -.926E+00 0.201E+02 0.250E+02   0.223E-03 -.770E-05 0.513E-03
   0.402E+02 -.743E+02 -.102E+03   -.392E+02 0.939E+02 0.128E+03   -.986E+00 -.196E+02 -.266E+02   0.524E-04 0.586E-04 -.603E-03
   0.677E+02 -.891E+02 -.102E+03   -.713E+02 0.110E+03 0.129E+03   0.360E+01 -.207E+02 -.274E+02   -.303E-04 -.472E-04 0.108E-02
   0.452E+02 -.740E+02 -.101E+03   -.450E+02 0.937E+02 0.128E+03   -.236E+00 -.197E+02 -.275E+02   -.878E-04 0.363E-04 -.408E-03
   -.415E+02 -.822E+02 0.102E+03   0.582E+02 0.918E+02 -.129E+03   -.167E+02 -.962E+01 0.270E+02   0.215E-03 -.629E-04 -.140E-03
   -.367E+02 -.832E+02 0.999E+02   0.533E+02 0.927E+02 -.128E+03   -.167E+02 -.952E+01 0.279E+02   -.902E-04 0.107E-03 -.549E-03
   -.440E+02 -.909E+02 0.105E+03   0.604E+02 0.985E+02 -.132E+03   -.164E+02 -.764E+01 0.268E+02   -.596E-04 -.595E-06 0.589E-03
   0.419E+02 0.705E+02 -.103E+03   -.590E+02 -.781E+02 0.130E+03   0.171E+02 0.764E+01 -.270E+02   -.915E-04 -.295E-04 -.421E-03
   0.562E+02 0.710E+02 -.958E+02   -.738E+02 -.768E+02 0.125E+03   0.176E+02 0.581E+01 -.293E+02   0.306E-05 0.283E-04 0.915E-03
   0.411E+02 0.750E+02 -.101E+03   -.583E+02 -.831E+02 0.129E+03   0.172E+02 0.810E+01 -.280E+02   0.160E-03 -.966E-04 -.482E-03
   -.912E+02 -.564E+01 0.101E+03   0.108E+03 -.365E+01 -.128E+03   -.171E+02 0.929E+01 0.274E+02   0.386E-04 0.128E-04 0.199E-03
   -.998E+02 -.200E+01 0.100E+03   0.116E+03 -.745E+01 -.129E+03   -.161E+02 0.945E+01 0.288E+02   0.494E-04 0.115E-03 0.724E-03
   -.909E+02 -.228E+01 0.104E+03   0.107E+03 -.732E+01 -.130E+03   -.166E+02 0.960E+01 0.267E+02   -.980E-04 0.509E-05 -.918E-03
   0.853E+02 0.108E+01 -.102E+03   -.101E+03 0.947E+01 0.130E+03   0.158E+02 -.105E+02 -.274E+02   -.380E-04 -.576E-04 0.178E-03
   0.916E+02 0.190E+01 -.921E+02   -.107E+03 0.870E+01 0.119E+03   0.151E+02 -.106E+02 -.271E+02   -.390E-05 0.445E-04 0.251E-03
   0.843E+02 0.748E+01 -.102E+03   -.100E+03 0.229E+01 0.130E+03   0.160E+02 -.977E+01 -.283E+02   -.817E-05 0.129E-03 -.543E-03
   0.513E+02 -.780E+02 0.100E+03   -.514E+02 0.979E+02 -.127E+03   0.138E+00 -.199E+02 0.272E+02   -.705E-04 0.495E-04 0.146E-04
   0.582E+02 -.837E+02 0.998E+02   -.583E+02 0.103E+03 -.128E+03   0.964E-01 -.196E+02 0.283E+02   0.666E-04 -.577E-04 0.727E-03
   0.502E+02 -.792E+02 0.103E+03   -.499E+02 0.988E+02 -.129E+03   -.358E+00 -.196E+02 0.264E+02   0.464E-04 0.979E-04 -.730E-03
   -.444E+02 0.754E+02 -.101E+03   0.429E+02 -.948E+02 0.128E+03   0.153E+01 0.194E+02 -.272E+02   -.394E-04 0.154E-04 0.325E-03
   -.538E+02 0.816E+02 -.835E+02   0.511E+02 -.101E+03 0.109E+03   0.273E+01 0.197E+02 -.253E+02   0.111E-03 -.400E-04 0.347E-03
   -.507E+02 0.778E+02 -.991E+02   0.498E+02 -.979E+02 0.127E+03   0.878E+00 0.200E+02 -.279E+02   0.645E-05 -.917E-05 -.806E-03
   0.433E+02 0.842E+02 0.996E+02   -.603E+02 -.959E+02 -.126E+03   0.170E+02 0.118E+02 0.268E+02   -.220E-04 -.892E-04 0.147E-03
   0.542E+02 0.660E+02 0.111E+03   -.695E+02 -.758E+02 -.136E+03   0.154E+02 0.983E+01 0.258E+02   -.234E-03 -.484E-04 0.113E-02
   0.480E+02 0.825E+02 0.975E+02   -.654E+02 -.934E+02 -.123E+03   0.174E+02 0.109E+02 0.256E+02   0.186E-03 -.104E-03 -.103E-02
   -.450E+02 -.768E+02 -.101E+03   0.626E+02 0.864E+02 0.127E+03   -.176E+02 -.957E+01 -.268E+02   0.161E-03 0.613E-05 0.173E-03
   -.504E+02 -.807E+02 -.103E+03   0.684E+02 0.897E+02 0.129E+03   -.181E+02 -.896E+01 -.256E+02   -.110E-03 0.819E-04 0.298E-03
   -.432E+02 -.860E+02 -.982E+02   0.607E+02 0.983E+02 0.125E+03   -.175E+02 -.124E+02 -.271E+02   -.136E-04 0.204E-04 -.541E-03
   -.635E+02 -.240E+02 -.258E+01   0.893E+02 0.432E+02 0.308E+01   -.258E+02 -.192E+02 -.492E+00   -.148E-03 0.517E-04 0.227E-03
   -.736E+02 -.262E+02 -.132E+02   0.996E+02 0.450E+02 0.148E+02   -.260E+02 -.188E+02 -.160E+01   0.769E-04 -.134E-03 -.163E-03
   -.618E+02 -.250E+02 -.142E+01   0.878E+02 0.442E+02 0.216E+01   -.259E+02 -.192E+02 -.738E+00   0.119E-03 -.125E-03 -.189E-03
   0.620E+02 0.240E+02 0.249E+01   -.878E+02 -.430E+02 -.309E+01   0.258E+02 0.190E+02 0.599E+00   0.232E-04 0.206E-04 -.300E-03
   0.745E+02 0.179E+02 0.537E+00   -.978E+02 -.400E+02 -.982E+00   0.234E+02 0.221E+02 0.444E+00   0.156E-03 -.127E-03 0.112E-02
   0.660E+02 0.225E+02 0.476E+01   -.917E+02 -.415E+02 -.505E+01   0.258E+02 0.190E+02 0.291E+00   -.100E-03 0.294E-05 -.684E-03
   0.523E+02 -.423E+02 -.192E+01   -.818E+02 0.550E+02 0.210E+01   0.295E+02 -.127E+02 -.178E+00   0.518E-04 -.335E-04 0.178E-03
   0.538E+02 -.367E+02 -.470E+01   -.834E+02 0.501E+02 0.451E+01   0.295E+02 -.134E+02 0.184E+00   -.634E-04 0.813E-04 -.239E-03
   0.508E+02 -.518E+02 -.929E+00   -.801E+02 0.646E+02 0.162E+01   0.293E+02 -.128E+02 -.686E+00   -.912E-04 -.112E-03 -.107E-03
   -.525E+02 0.450E+02 0.851E+00   0.818E+02 -.577E+02 -.109E+01   -.294E+02 0.127E+02 0.236E+00   -.158E-04 -.587E-04 -.242E-03
   -.575E+02 0.254E+02 0.864E+01   0.881E+02 -.372E+02 -.943E+01   -.306E+02 0.118E+02 0.795E+00   -.115E-03 0.149E-04 0.123E-02
   -.528E+02 0.413E+02 0.372E+01   0.822E+02 -.541E+02 -.373E+01   -.294E+02 0.128E+02 0.618E-02   0.667E-04 -.137E-03 -.804E-03
   0.111E+02 0.668E+02 0.449E+01   -.737E+01 -.987E+02 -.490E+01   -.375E+01 0.319E+02 0.412E+00   -.213E-03 -.568E-05 0.133E-03
   0.128E+02 0.709E+02 0.502E+01   -.866E+01 -.103E+03 -.593E+01   -.413E+01 0.318E+02 0.902E+00   0.109E-03 -.627E-05 -.323E-03
   0.946E+01 0.710E+02 0.130E+02   -.589E+01 -.103E+03 -.138E+02   -.357E+01 0.321E+02 0.833E+00   0.586E-04 0.303E-04 0.523E-04
   -.990E+01 -.687E+02 -.668E+01   0.638E+01 0.101E+03 0.731E+01   0.353E+01 -.320E+02 -.622E+00   0.840E-05 -.597E-04 -.181E-03
   0.160E+02 -.548E+02 -.577E+01   -.235E+02 0.859E+02 0.610E+01   0.757E+01 -.312E+02 -.330E+00   0.230E-03 0.787E-04 0.107E-02
   -.117E+02 -.658E+02 -.498E+01   0.808E+01 0.976E+02 0.591E+01   0.365E+01 -.318E+02 -.931E+00   -.215E-03 0.316E-04 -.791E-03
   -.860E+02 0.131E+02 0.692E+01   0.114E+03 0.168E+01 -.817E+01   -.284E+02 -.148E+02 0.125E+01   -.208E-03 0.549E-04 0.146E-03
   -.845E+02 0.923E+01 0.161E+02   0.113E+03 0.600E+01 -.189E+02   -.283E+02 -.152E+02 0.281E+01   0.163E-03 -.323E-04 -.295E-03
   -.879E+02 0.174E+02 0.790E+01   0.117E+03 -.259E+01 -.883E+01   -.286E+02 -.148E+02 0.933E+00   0.184E-04 0.382E-04 0.480E-04
   0.867E+02 -.132E+02 -.425E+01   -.115E+03 -.158E+01 0.412E+01   0.286E+02 0.147E+02 0.129E+00   -.537E-04 0.144E-04 -.160E-03
   0.683E+02 0.100E+02 -.215E+02   -.946E+02 -.268E+02 0.239E+02   0.263E+02 0.168E+02 -.246E+01   0.123E-03 -.421E-04 0.104E-02
   0.855E+02 -.123E+02 -.813E+00   -.114E+03 -.245E+01 0.110E+01   0.285E+02 0.147E+02 -.284E+00   -.184E-03 0.712E-04 -.780E-03
   0.314E+02 -.811E+02 0.487E+01   -.585E+02 0.984E+02 -.592E+01   0.270E+02 -.172E+02 0.105E+01   -.129E-03 0.164E-03 0.148E-03
   0.308E+02 -.807E+02 0.660E+01   -.579E+02 0.981E+02 -.881E+01   0.272E+02 -.174E+02 0.221E+01   0.123E-03 -.154E-03 -.233E-03
   0.329E+02 -.865E+02 0.405E+01   -.602E+02 0.104E+03 -.468E+01   0.273E+02 -.174E+02 0.623E+00   0.127E-03 -.126E-03 -.920E-04
   -.329E+02 0.816E+02 -.285E+01   0.600E+02 -.990E+02 0.250E+01   -.271E+02 0.174E+02 0.355E+00   -.128E-04 0.561E-05 -.159E-03
   -.570E+02 0.518E+02 -.145E+01   0.854E+02 -.651E+02 0.243E+01   -.284E+02 0.133E+02 -.981E+00   0.141E-03 -.263E-03 0.111E-02
   -.326E+02 0.804E+02 0.978E+00   0.597E+02 -.976E+02 -.916E+00   -.271E+02 0.173E+02 -.616E-01   -.636E-04 0.135E-03 -.785E-03
   0.546E+02 0.676E+02 -.400E+01   -.560E+02 -.997E+02 0.428E+01   0.141E+01 0.320E+02 -.278E+00   0.156E-03 -.117E-03 0.137E-03
   0.629E+02 0.684E+02 -.781E+01   -.650E+02 -.100E+03 0.780E+01   0.210E+01 0.321E+02 0.109E-01   -.737E-04 0.208E-04 -.265E-03
   0.510E+02 0.635E+02 -.155E+02   -.522E+02 -.954E+02 0.183E+02   0.116E+01 0.319E+02 -.273E+01   -.198E-03 -.124E-03 -.471E-04
   -.524E+02 -.671E+02 0.851E+01   0.537E+02 0.991E+02 -.105E+02   -.134E+01 -.320E+02 0.200E+01   -.716E-05 0.251E-05 -.926E-04
   -.399E+02 -.656E+02 0.294E+02   0.403E+02 0.976E+02 -.357E+02   -.318E+00 -.320E+02 0.627E+01   -.162E-03 -.538E-04 0.112E-02
   -.545E+02 -.685E+02 0.129E+02   0.559E+02 0.101E+03 -.146E+02   -.141E+01 -.321E+02 0.174E+01   0.689E-04 -.943E-04 -.912E-03
   0.726E-02 -.383E-01 0.306E+02   0.168E+00 0.642E+00 -.635E+02   -.176E+00 -.604E+00 0.329E+02   0.151E-03 -.169E-03 0.248E-03
   -.186E+01 0.506E-01 0.195E+02   0.314E+01 0.302E+01 -.526E+02   -.128E+01 -.306E+01 0.331E+02   -.157E-03 0.146E-03 0.191E-03
   0.246E+01 0.241E+01 0.510E+02   -.220E+01 -.145E+01 -.840E+02   -.262E+00 -.958E+00 0.329E+02   0.415E-04 0.211E-03 -.899E-03
   -.341E+00 0.242E+00 0.274E+02   0.635E+00 0.367E+00 -.604E+02   -.295E+00 -.609E+00 0.329E+02   0.139E-04 0.118E-04 -.223E-03
   0.384E+02 0.884E+02 0.322E+01   -.487E+02 -.117E+03 -.257E+02   0.103E+02 0.282E+02 0.224E+02   -.138E-03 0.357E-03 0.893E-03
   0.468E+00 -.276E+00 0.356E+02   -.279E+00 0.111E+01 -.685E+02   -.189E+00 -.834E+00 0.329E+02   0.179E-03 -.883E-04 -.444E-03
   0.107E+03 0.474E+02 0.356E+01   -.105E+03 -.482E+02 -.346E+01   -.193E+01 0.802E+00 -.981E-01   0.165E-03 -.371E-03 0.314E-03
   0.101E+03 0.338E+02 -.293E+02   -.994E+02 -.349E+02 0.278E+02   -.184E+01 0.104E+01 0.145E+01   -.254E-03 0.581E-04 -.441E-03
   0.115E+03 0.551E+02 0.189E+02   -.113E+03 -.558E+02 -.180E+02   -.183E+01 0.686E+00 -.871E+00   0.317E-04 0.269E-03 -.381E-03
   -.108E+03 -.480E+02 -.475E+01   0.106E+03 0.488E+02 0.432E+01   0.200E+01 -.751E+00 0.424E+00   0.547E-04 0.847E-04 -.406E-03
   -.125E+03 -.808E+02 -.826E+01   0.122E+03 0.796E+02 0.812E+01   0.321E+01 0.120E+01 0.133E+00   -.159E-03 0.252E-03 0.194E-02
   -.107E+03 -.447E+02 0.174E+02   0.105E+03 0.455E+02 -.169E+02   0.196E+01 -.819E+00 -.547E+00   0.985E-04 -.187E-03 -.118E-02
   -.958E+02 0.689E+02 0.441E+01   0.955E+02 -.668E+02 -.438E+01   0.326E+00 -.207E+01 -.275E-01   0.410E-04 -.318E-04 0.321E-03
   -.978E+02 0.674E+02 -.140E+02   0.975E+02 -.655E+02 0.132E+02   0.292E+00 -.189E+01 0.850E+00   0.502E-04 0.197E-03 -.306E-03
   -.981E+02 0.759E+02 0.250E+02   0.979E+02 -.739E+02 -.244E+02   0.173E+00 -.204E+01 -.671E+00   0.113E-03 0.522E-04 -.349E-03
   0.924E+02 -.700E+02 -.312E+01   -.921E+02 0.679E+02 0.290E+01   -.302E+00 0.212E+01 0.229E+00   -.581E-04 -.559E-04 -.434E-03
   0.109E+03 -.378E+02 -.203E+01   -.107E+03 0.360E+02 0.228E+01   -.222E+01 0.183E+01 -.254E+00   -.190E-03 0.168E-03 0.199E-02
   0.957E+02 -.692E+02 0.143E+02   -.954E+02 0.671E+02 -.137E+02   -.289E+00 0.213E+01 -.629E+00   0.822E-04 0.579E-04 -.119E-02
   -.116E+02 -.117E+03 0.605E+01   0.100E+02 0.116E+03 -.590E+01   0.162E+01 0.134E+01 -.152E+00   -.346E-04 -.675E-04 0.119E-03
   -.965E+01 -.118E+03 -.146E+02   0.820E+01 0.117E+03 0.140E+02   0.146E+01 0.145E+01 0.566E+00   -.641E-04 0.234E-03 -.509E-03
   -.611E+01 -.118E+03 0.343E+02   0.453E+01 0.116E+03 -.333E+02   0.158E+01 0.122E+01 -.104E+01   0.120E-03 0.132E-03 -.170E-03
   0.128E+02 0.113E+03 -.494E+01   -.111E+02 -.112E+03 0.455E+01   -.164E+01 -.129E+01 0.383E+00   0.222E-04 -.660E-04 -.196E-03
   -.605E+02 0.105E+03 -.701E+01   0.592E+02 -.102E+03 0.681E+01   0.131E+01 -.249E+01 0.199E+00   0.132E-03 0.570E-04 0.187E-02
   0.116E+02 0.117E+03 0.118E+02   -.998E+01 -.116E+03 -.114E+02   -.166E+01 -.127E+01 -.431E+00   0.646E-04 -.117E-03 -.137E-02
   0.701E+01 0.575E+01 -.718E+02   -.681E+01 -.563E+01 0.712E+02   -.204E+00 -.113E+00 0.568E+00   0.471E-04 -.634E-04 -.840E-03
   -.285E+01 -.189E+02 -.289E+02   0.264E+01 0.184E+02 0.299E+02   0.215E+00 0.562E+00 -.100E+01   0.298E-03 -.408E-03 0.144E-02
   0.282E+01 -.225E+01 -.445E+02   -.278E+01 0.218E+01 0.450E+02   -.347E-01 0.760E-01 -.461E+00   -.257E-03 0.544E-04 -.625E-03
   0.339E-01 0.645E+01 0.359E+02   0.793E-01 -.632E+01 -.367E+02   -.113E+00 -.130E+00 0.854E+00   0.789E-04 -.172E-03 -.864E-03
   -.132E+00 -.273E+01 0.630E+02   -.248E+00 0.296E+01 -.622E+02   0.379E+00 -.233E+00 -.804E+00   0.225E-05 0.137E-04 0.160E-02
   -.269E+01 -.152E+00 0.586E+02   0.263E+01 0.165E+00 -.585E+02   0.594E-01 -.121E-01 -.167E+00   -.261E-03 0.818E-04 -.613E-03
   0.316E+01 -.142E+01 -.599E+02   -.310E+01 0.138E+01 0.598E+02   -.651E-01 0.480E-01 0.153E+00   -.596E-04 -.169E-04 0.105E-03
   0.126E+02 -.145E+02 -.607E+02   -.128E+02 0.144E+02 0.600E+02   0.191E+00 0.158E+00 0.701E+00   0.312E-03 -.111E-03 0.945E-03
   0.436E+01 -.549E+01 -.386E+02   -.434E+01 0.545E+01 0.394E+02   -.244E-01 0.405E-01 -.808E+00   -.214E-03 -.255E-03 -.122E-02
   -.295E+01 0.335E+01 0.442E+02   0.292E+01 -.331E+01 -.447E+02   0.322E-01 -.456E-01 0.438E+00   -.203E-03 0.179E-04 0.442E-03
   -.539E+00 0.223E+02 0.338E+02   0.859E+00 -.222E+02 -.346E+02   -.320E+00 -.662E-01 0.856E+00   0.127E-03 -.142E-03 0.827E-03
   -.582E+01 -.104E+01 0.682E+02   0.566E+01 0.103E+01 -.676E+02   0.157E+00 0.130E-01 -.539E+00   0.666E-05 0.756E-04 -.147E-02
   0.979E+01 0.414E+02 0.220E+01   -.108E+02 -.407E+02 -.203E+01   0.102E+01 -.740E+00 -.171E+00   -.192E-03 0.698E-04 0.939E-04
   0.131E+02 0.397E+02 0.437E+01   -.140E+02 -.390E+02 -.454E+01   0.957E+00 -.681E+00 0.169E+00   0.594E-04 0.617E-04 -.371E-03
   0.862E+01 0.454E+02 0.372E+01   -.955E+01 -.447E+02 -.318E+01   0.935E+00 -.766E+00 -.547E+00   0.399E-04 0.153E-03 0.839E-04
   -.807E+01 -.425E+02 -.109E+01   0.905E+01 0.416E+02 0.914E+00   -.978E+00 0.807E+00 0.172E+00   -.591E-04 -.149E-04 -.107E-03
   -.169E+02 -.297E+02 -.661E+01   0.187E+02 0.287E+02 0.642E+01   -.180E+01 0.101E+01 0.187E+00   0.223E-03 0.660E-04 0.104E-02
   -.104E+02 -.405E+02 0.188E+01   0.115E+02 0.397E+02 -.150E+01   -.104E+01 0.801E+00 -.383E+00   -.178E-03 0.200E-04 -.803E-03
   -.408E+02 -.128E+02 0.155E+01   0.407E+02 0.116E+02 -.145E+01   0.143E+00 0.124E+01 -.925E-01   -.168E-03 0.100E-03 0.245E-03
   -.441E+02 -.176E+02 0.201E+01   0.437E+02 0.163E+02 -.251E+01   0.357E+00 0.135E+01 0.498E+00   0.159E-03 -.253E-03 -.105E-03
   -.438E+02 -.122E+02 0.674E+00   0.436E+02 0.112E+02 -.125E+00   0.256E+00 0.101E+01 -.548E+00   0.147E-03 0.109E-04 -.281E-03
   0.397E+02 0.133E+02 -.689E+00   -.396E+02 -.120E+02 0.698E+00   -.183E+00 -.129E+01 -.828E-02   0.691E-04 0.641E-04 -.294E-03
   0.452E+02 -.475E+01 -.137E+01   -.454E+02 0.680E+01 0.152E+01   0.105E+00 -.205E+01 -.143E+00   0.927E-04 -.175E-03 0.115E-02
   0.414E+02 0.131E+02 0.251E+01   -.412E+02 -.118E+02 -.207E+01   -.211E+00 -.135E+01 -.444E+00   -.935E-04 0.165E-03 -.577E-03
   0.311E+02 -.290E+02 -.143E+00   -.300E+02 0.295E+02 0.328E+00   -.113E+01 -.515E+00 -.185E+00   0.318E-03 -.113E-03 0.122E-03
   0.320E+02 -.289E+02 -.561E+01   -.311E+02 0.294E+02 0.528E+01   -.850E+00 -.429E+00 0.338E+00   -.124E-03 0.180E-03 -.252E-03
   0.280E+02 -.351E+02 0.155E+01   -.269E+02 0.357E+02 -.817E+00   -.113E+01 -.562E+00 -.732E+00   -.251E-03 -.127E-03 -.150E-03
   -.303E+02 0.282E+02 0.988E+00   0.291E+02 -.287E+02 -.116E+01   0.117E+01 0.531E+00 0.171E+00   -.744E-04 0.215E-05 -.892E-04
   -.149E+02 0.177E+02 0.138E+02   0.149E+02 -.177E+02 -.115E+02   0.862E-01 0.509E-02 -.227E+01   -.322E-03 0.301E-04 0.145E-02
   -.318E+02 0.273E+02 0.367E+01   0.306E+02 -.278E+02 -.330E+01   0.120E+01 0.455E+00 -.373E+00   0.282E-03 -.213E-03 -.931E-03
   0.513E+00 0.113E+01 -.749E+02   -.583E+00 -.125E+01 0.828E+02   0.699E-01 0.122E+00 -.786E+01   -.405E-05 0.148E-04 -.104E-03
   0.162E+01 -.772E+00 -.768E+02   -.139E+01 0.191E+01 0.848E+02   -.237E+00 -.114E+01 -.802E+01   -.103E-04 0.789E-04 0.244E-03
   0.267E+00 0.120E+01 -.749E+02   -.303E+00 -.138E+01 0.827E+02   0.350E-01 0.176E+00 -.785E+01   0.371E-04 -.281E-04 -.656E-04
   0.269E+00 0.990E+00 -.751E+02   -.309E+00 -.112E+01 0.830E+02   0.378E-01 0.128E+00 -.785E+01   0.218E-04 -.168E-04 0.330E-04
   -.790E+01 -.118E+02 0.226E+02   0.948E+01 0.159E+02 -.251E+02   -.158E+01 -.404E+01 0.254E+01   -.367E-04 0.222E-04 0.190E-03
   0.717E+00 0.216E+01 -.742E+02   -.778E+00 -.245E+01 0.820E+02   0.623E-01 0.282E+00 -.782E+01   0.164E-04 0.221E-04 -.144E-03
   0.260E+01 0.682E+01 -.757E+02   -.292E+01 -.754E+01 0.835E+02   0.318E+00 0.727E+00 -.787E+01   -.296E-04 0.388E-04 0.143E-04
 -----------------------------------------------------------------------------------------------
   -.727E+01 -.148E+02 -.142E+03   -.687E-12 0.461E-12 -.171E-12   0.728E+01 0.148E+02 0.142E+03   0.180E-04 -.285E-03 -.618E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.82081      0.68657      0.43249        -0.001712     -0.001430      0.000328
      2.75505      0.65351      7.37214         0.000656      0.001541     -0.000890
      2.83146      0.69112     14.24333         0.001987      0.002804     -0.000751
      1.89275      7.52673      6.37910         0.000362      0.000013      0.000091
      2.09410      7.57848     13.25410        -0.002726     -0.002119      0.001836
      1.90672      7.53830     20.20584        -0.000002     -0.001476     -0.000254
      7.56505      2.11355      0.44762        -0.000264     -0.000910      0.000457
      7.64037      2.09704      7.37876        -0.001565      0.000839     -0.000719
      7.51200      2.13359     14.28529         0.001920      0.000166     -0.000528
     -2.70652      6.12338      6.36358        -0.000472     -0.000002     -0.000022
     -2.90528      6.21457     13.21585         0.000285      0.000147      0.000452
     -2.74013      6.12955     20.18718        -0.000754     -0.000976     -0.000730
      3.94085      5.43041      0.40971        -0.000237     -0.002233     -0.000544
      3.93639      5.39296      7.32715        -0.000161      0.000256     -0.000193
      3.91243      5.30721     14.17213        -0.000075     -0.002088     -0.001741
      0.83043      2.92459      6.41010        -0.000231      0.000056     -0.000039
      0.85083      2.94570     13.42118         0.002923      0.005069      0.002281
      0.83439      2.91698     20.23778         0.000567      0.001226      0.000678
      1.91585      7.59676      3.88094        -0.000571     -0.000264     -0.000082
      1.94114      7.55797     10.77035         0.001864      0.001831      0.001281
      1.89578      7.57736     17.70280        -0.000734     -0.000254     -0.000145
      2.92817      0.72087      2.93308         0.000112     -0.000686      0.000228
      3.00303      0.72070      9.87030        -0.000584      0.000838     -0.000845
      2.91849      0.67610     16.74602        -0.000139     -0.000183     -0.000080
     -2.73244      6.14954      3.86260        -0.000141     -0.000128     -0.000267
     -2.74808      6.16692     10.73898        -0.000998      0.000920      0.000662
     -2.72879      6.14504     17.68476         0.001104     -0.000321     -0.000721
      7.44793      2.15556      2.94567        -0.001233     -0.000732      0.000213
      7.37202      2.16095      9.86224         0.000093      0.000225     -0.000574
      7.44021      2.14393     16.78324         0.001047     -0.000491     -0.000399
      0.82476      2.73771      3.91241         0.000013     -0.000455     -0.000112
      0.76473      2.43066     10.99300        -0.000450     -0.000878      0.002441
      0.81295      2.75805     17.74466         0.000611     -0.005474      0.001314
      3.95940      5.43535      2.91244        -0.000286     -0.000489     -0.000123
      3.96913      5.38989      9.83380         0.000161      0.001080     -0.000592
      3.96037      5.53093     16.67904         0.000551      0.005406     -0.002042
     -0.84651      4.02835      1.70430        -0.000157     -0.001203      0.000490
     -0.81799      3.99868      8.68804         0.001145     -0.000830     -0.000376
     -0.86895      4.02787     15.54384         0.000571      0.000424      0.000158
      5.62449      4.24988      5.10264         0.000172     -0.000369     -0.000141
      5.70700      4.16177     11.98403         0.001338     -0.000548     -0.000034
      5.61017      4.24899     18.91737        -0.000307     -0.000191     -0.001743
      1.71098      5.52504      1.67587        -0.000070     -0.001141     -0.000218
      1.71490      5.53759      8.59716        -0.000077      0.001121     -0.000238
      1.71023      5.51207     15.47673        -0.000150      0.000575     -0.000285
      3.06317      2.74171      5.14248        -0.000278     -0.000173      0.000052
      3.05608      2.67026     12.08115         0.000850      0.001330     -0.001246
      3.06329      2.73510     18.95725         0.000863     -0.001325      0.000976
     -0.86168      6.99200      1.65334        -0.000562     -0.000974     -0.000186
     -0.83532      6.99687      8.55665        -0.001020      0.000563     -0.000597
     -0.87941      6.96168     15.43549         0.000228      0.000893     -0.001299
      5.65614      1.28558      5.16610        -0.000078     -0.000334      0.000335
      5.66130      1.24690     12.06795         0.000213      0.000579      0.001113
      5.64108      1.27096     18.98418         0.000756     -0.000251      0.001260
      5.02738      1.03084      1.60674        -0.000760     -0.000925     -0.000984
      5.01905      1.04698      8.44641         0.000042      0.000349      0.000268
      5.02904      0.99672     15.42591         0.001062      0.000544      0.000883
     -0.25283      7.25215      5.12183        -0.000103     -0.000255      0.000434
     -0.13195      7.18047     12.13311        -0.000942      0.000994     -0.002480
     -0.25287      7.23508     18.95958        -0.000239     -0.000173      0.000767
      6.14831      3.83770      1.62575        -0.000251     -0.000583     -0.000088
      6.16862      3.84423      8.48332         0.000645      0.001564      0.000554
      6.12725      3.84709     15.48463         0.000707     -0.000499      0.000126
     -1.36678      4.42821      5.09932        -0.000092     -0.000228      0.000074
     -1.35526      4.55841     12.07008         0.001120      0.001371     -0.001203
     -1.37878      4.43125     18.93348        -0.000198     -0.000728     -0.000186
      3.15586      3.40392      1.67621        -0.000418     -0.001269      0.000917
      3.10908      3.38461      8.60725        -0.000034      0.000935      0.000501
      3.16402      3.39523     15.59143         0.000838      0.001156      0.003896
      1.61701      4.85954      5.04366         0.000027     -0.000123     -0.000197
      1.58507      4.73051     11.82444         0.000963      0.001296     -0.003292
      1.62769      4.86092     18.87297        -0.000074     -0.001798     -0.003488
      0.00137      0.00102      1.90361        -0.001187     -0.001246     -0.000132
      4.75717      8.24754      8.79802        -0.000013      0.001391     -0.001553
      4.78013      8.28714     15.69455         0.001740      0.000943     -0.004598
     -0.00403     -0.00950      5.36445        -0.000192     -0.000163     -0.001208
      9.63712      0.25819     12.11238        -0.001892      0.000767      0.007285
     -0.00235     -0.00088     19.17321        -0.000552     -0.000864      0.001390
      1.19632      2.06914      1.67282        -0.000716     -0.001230      0.000219
      1.15305      2.04210      8.53559         0.000051      0.000985     -0.000040
      1.21633      2.06603     15.58365         0.000684      0.001903     -0.000520
      3.57385      6.19379      5.08479        -0.000126     -0.000366     -0.000186
      3.54643      6.07778     11.99946        -0.000094      0.000914     -0.000453
      3.58232      6.19499     18.94180        -0.000561     -0.000632     -0.000409
      7.16053     -0.00037      1.66071        -0.001075     -0.000659     -0.000082
      7.14307     -0.00684      8.51869        -0.000002      0.000885      0.000226
      7.17065     -0.00656     15.53043         0.000750     -0.000305      0.000011
      2.38360     -0.00015      5.09140        -0.000065      0.000030     -0.000157
      2.64061     -0.02037     12.03341        -0.000681      0.000641     -0.000185
      2.39023     -0.00581     18.96251        -0.000809     -0.000299     -0.000097
     -3.58133      6.20007      1.64739        -0.000026     -0.000697     -0.000226
     -3.58486      6.19415      8.49742        -0.000450      0.001153      0.000108
      5.97631      6.21057     15.49913         0.001495     -0.000216     -0.000550
     -1.19900      2.06204      5.10262        -0.000375     -0.000259     -0.000204
      7.93167      2.30145     12.05955        -0.000634      0.000931     -0.000644
     -1.19682      2.06995     18.98117         0.000199     -0.000893      0.000601
      0.02222      5.48375      6.82233        -0.000223     -0.000015     -0.000216
      0.05728      5.40262     13.81834         0.001718      0.000501     -0.000716
      0.01471      5.48316     20.69085         0.000173     -0.001419     -0.000222
      4.75117      2.81631      6.79053         0.000131      0.000160      0.000004
      4.72481      2.78805     13.80798        -0.000846      0.000561      0.000106
      4.76071      2.78459     20.66849        -0.000468      0.000388      0.000102
      4.79133      2.72852      3.38340        -0.000393     -0.000989      0.000114
      4.75855      2.70763     10.24887        -0.000126      0.000558      0.000160
      4.80174      2.69327     17.26640         0.001097     -0.001675      0.000219
     -0.01607      5.54975      3.36458        -0.000166     -0.000523     -0.000021
     -0.01171      5.60767     10.25662        -0.000332      0.000819     -0.000662
     -0.02355      5.54728     17.23314        -0.000572      0.001279     -0.000488
      3.67443      0.25051      1.65504        -0.000744     -0.001368     -0.000127
      3.67875      0.25127      8.54743        -0.000312      0.001149     -0.000254
      3.67241      0.22343     15.47010         0.000868      0.000786     -0.000587
      1.10487      8.02435      5.13373        -0.000261      0.000063     -0.000005
      1.19998      7.99709     12.06009        -0.000652      0.000375     -0.000335
      1.10242      8.01205     18.96962        -0.000007     -0.001047      0.001059
      7.49965      3.05562      1.68079        -0.000436     -0.001106      0.000347
      7.50700      3.05129      8.58902        -0.000054      0.000662     -0.000284
      7.47493      3.06152     15.53652         0.000998     -0.000162      0.000266
     -2.71579      5.21582      5.10280        -0.000728     -0.000608      0.000048
     -2.75293      5.26912     12.00254         0.000710      0.000859     -0.000854
     -2.72955      5.21668     18.93524         0.000196     -0.000833     -0.000820
      3.15637      4.96653      1.67034        -0.000802     -0.001599      0.000149
      3.14566      4.94752      8.58730         0.000521      0.001011      0.000041
      3.15675      4.95428     15.49261         0.000758      0.001884      0.000216
      1.61675      3.29924      5.12035         0.000347     -0.000374     -0.000069
      1.60056      3.19798     12.09316         0.002261      0.002236     -0.000742
      1.62054      3.30144     18.95721        -0.000004     -0.001831      0.000260
     -4.78896      8.24685      6.34220        -0.000185      0.000342     -0.000074
      0.12303      0.42038     13.07920        -0.003118     -0.002209      0.004642
     -0.00704     -0.02371     20.15197        -0.000564     -0.002259      0.001595
     -0.00353     -0.01556      2.88185        -0.001561     -0.002332      0.000384
      0.41437      1.14108     11.62674        -0.000528      0.000862      0.007045
      4.77206      8.25207     16.67386         0.001648      0.000345     -0.005129
      4.71791      8.15708      9.76862        -0.000460      0.002190      0.001862
 -----------------------------------------------------------------------------------
    total drift:                                0.006168     -0.009702      0.000150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -941.75625132 eV

  energy  without entropy=     -941.75625132  energy(sigma->0) =     -941.75625132
 
 d Force = 0.1754079E-04[ 0.923E-05, 0.258E-04]  d Energy = 0.1755309E-04-0.123E-07
 d Force = 0.5507102E-02[ 0.547E-02, 0.554E-02]  d Ewald  = 0.5507052E-02 0.494E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.07: real time    0.07


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
    -48.38548     -2.15370     -0.05622
     -2.15370    -49.72879     -1.44172
     -0.05622     -1.44172    -48.88084
  FORCES: max atom, RMS     0.007565    0.002151
  FORCE total and by dimension    0.024809    0.007285
  Stress total and by dimension   84.952248   49.728786
 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.297E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.7382
 eigenvalue spectrum of G is  0.7382  0.7382


--------------------------------------------------------------------------------------------------------


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time    6.85: real time    6.89
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    75911. kBytes
========================================================================

   base      :      30000. kBytes
   nonlr-proj:      24949. kBytes
   fftplans  :       3776. kBytes
   grid      :       7346. kBytes
   one-center:        186. kBytes
   wavefun   :       9654. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1568.690
                            User time (sec):     1556.349
                          System time (sec):       12.341
                         Elapsed time (sec):     1576.657
  
                   Maximum memory used (kb):      120080.
                   Average memory used (kb):           0.
  
                          Minor page faults:       110146
                          Major page faults:            0
                 Voluntary context switches:        20283
